REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dwk_1_B DATA FIRST_RESID 71 DATA SEQUENCE DPIPAKIYDK NGELVKTLDX GQRHEHVNLK DVPKSMKDAV LATEDNRFYE DATA SEQUENCE HGALDYKRLF GAIGKNLTGG FGSEGASTLT QQVVKDAFLS QHKSIGRKAQ DATA SEQUENCE EAYLSYRLEQ EYSKDDIFQV YLNKIYYSDG VTGIKAAAKY YFNKDLKDLN DATA SEQUENCE LAEEAYLAGL PQVPNNYNIY DHPKAAEDRK NTVLYLMHYH KRITDKQWED DATA SEQUENCE AKKIDLKANL VNRTPEERQN IDTNQDSEYN SYVNFVKSEL MNNKAFKDEN DATA SEQUENCE LGNVLQSGIK IYTNMDKDVQ KTLQNDVDNG SFYKNKDQQV GATILDSKTG DATA SEQUENCE GLVAISGGRD FKDVVNRNQA TDPHPTGSSL KPFLAYGPAI ENMKWATNHA DATA SEQUENCE IQDESSYQVD GSTFRNYDTK SHGTVSIYDA LRQSFNIPAL KAWQSVKQNA DATA SEQUENCE GNDAPKKFAA KLGLNYEGDI GPSEVLGGSA SEFSPTQLAS AFAAIANGGT DATA SEQUENCE YNNAHSIQKV VTRDGETIEY DHTSHKAMSD YTAYMLAEML KGTFKPYGSA DATA SEQUENCE YGHGVSGVNM GAKTGTGTYG AETYSQYNLP DNAAKDVWIN GFTPQYTMSV DATA SEQUENCE WMGFSKVKQY GENSFVGHSQ QEYPQFLYEN VMSKISSRDG EDFKRPSSVS DATA SEQUENCE GSIPSINVSG SQDNNTTNRS TH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 71 D HA 0.000 nan 4.640 nan 0.000 0.175 71 D C 0.000 176.284 176.300 -0.026 0.000 2.045 71 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 71 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 72 P HA 0.297 nan 4.420 nan 0.000 0.267 72 P C -0.554 176.731 177.300 -0.025 0.000 1.205 72 P CA -0.102 62.975 63.100 -0.038 0.000 0.765 72 P CB 0.345 32.009 31.700 -0.061 0.000 0.828 73 I N 0.834 121.400 120.570 -0.008 0.000 2.969 73 I HA 0.697 4.867 4.170 -0.001 0.000 0.307 73 I C -2.949 173.169 176.117 0.002 0.000 1.149 73 I CA -3.311 57.989 61.300 -0.001 0.000 1.008 73 I CB 2.993 40.998 38.000 0.009 0.000 1.232 73 I HN 0.063 nan 8.210 nan 0.000 0.435 74 P HA 0.265 nan 4.420 nan 0.000 0.277 74 P C -0.745 176.554 177.300 -0.002 0.000 1.240 74 P CA -0.227 62.871 63.100 -0.004 0.000 0.798 74 P CB 1.286 32.981 31.700 -0.008 0.000 0.979 75 A N 2.971 125.784 122.820 -0.011 0.000 2.340 75 A HA 0.390 4.710 4.320 -0.001 0.000 0.268 75 A C 0.050 177.619 177.584 -0.025 0.000 1.100 75 A CA -0.293 51.739 52.037 -0.008 0.000 0.803 75 A CB 0.077 19.063 19.000 -0.024 0.000 1.043 75 A HN 0.450 nan 8.150 nan 0.000 0.488 76 K N 1.586 121.986 120.400 -0.000 0.000 2.323 76 K HA 0.583 4.903 4.320 -0.001 0.000 0.259 76 K C -1.273 175.268 176.600 -0.099 0.000 0.947 76 K CA -0.056 56.185 56.287 -0.076 0.000 0.819 76 K CB 1.915 34.429 32.500 0.022 0.000 1.109 76 K HN 0.633 nan 8.250 nan 0.000 0.429 77 I N 3.085 123.479 120.570 -0.293 0.000 2.377 77 I HA 0.354 4.524 4.170 -0.001 0.000 0.293 77 I C -0.916 174.921 176.117 -0.467 0.000 0.987 77 I CA -1.014 60.146 61.300 -0.234 0.000 1.185 77 I CB 0.743 38.647 38.000 -0.160 0.000 1.341 77 I HN 0.436 nan 8.210 nan 0.000 0.455 78 Y N 3.191 123.283 120.300 -0.346 0.000 2.425 78 Y HA 0.281 4.831 4.550 -0.001 0.000 0.344 78 Y C 0.210 176.003 175.900 -0.179 0.000 0.969 78 Y CA -1.237 56.679 58.100 -0.307 0.000 1.052 78 Y CB 1.204 39.376 38.460 -0.480 0.000 1.215 78 Y HN 0.622 nan 8.280 nan 0.000 0.451 79 D N 0.957 121.336 120.400 -0.035 0.000 2.315 79 D HA 0.028 4.667 4.640 -0.001 0.000 0.275 79 D C 0.771 177.101 176.300 0.049 0.000 1.218 79 D CA -0.294 53.669 54.000 -0.062 0.000 1.040 79 D CB 0.375 41.100 40.800 -0.125 0.000 1.123 79 D HN 0.613 nan 8.370 nan 0.000 0.541 80 K N -1.542 118.874 120.400 0.025 0.000 2.459 80 K HA 0.085 4.405 4.320 -0.001 0.000 0.193 80 K C 0.386 177.030 176.600 0.073 0.000 1.030 80 K CA 0.420 56.744 56.287 0.062 0.000 1.026 80 K CB -0.138 32.389 32.500 0.044 0.000 0.809 80 K HN 0.078 nan 8.250 nan 0.000 0.504 81 N N 0.204 118.946 118.700 0.071 0.000 2.184 81 N HA 0.103 4.842 4.740 -0.001 0.000 0.206 81 N C 0.644 176.218 175.510 0.106 0.000 1.151 81 N CA 0.730 53.823 53.050 0.072 0.000 0.878 81 N CB 1.400 39.916 38.487 0.049 0.000 1.014 81 N HN 0.479 nan 8.380 nan 0.000 0.512 82 G N 1.183 110.083 108.800 0.168 0.000 2.199 82 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.254 82 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.254 82 G C 0.070 175.154 174.900 0.307 0.000 0.982 82 G CA 0.276 45.528 45.100 0.254 0.000 0.632 82 G HN 0.461 nan 8.290 nan 0.000 0.529 83 E N 0.228 120.534 120.200 0.176 0.000 2.373 83 E HA 0.431 4.781 4.350 -0.001 0.000 0.267 83 E C 0.459 177.061 176.600 0.002 0.000 1.032 83 E CA -0.816 55.646 56.400 0.103 0.000 0.889 83 E CB 0.412 30.127 29.700 0.025 0.000 0.984 83 E HN 0.337 nan 8.360 nan 0.000 0.425 84 L N 5.033 126.173 121.223 -0.138 0.000 2.455 84 L HA 0.012 4.352 4.340 -0.001 0.000 0.272 84 L C 0.190 176.825 176.870 -0.392 0.000 1.174 84 L CA 0.385 54.905 54.840 -0.533 0.000 0.869 84 L CB 1.219 43.006 42.059 -0.453 0.000 1.130 84 L HN 0.607 nan 8.230 nan 0.000 0.474 85 V N 3.079 122.689 119.914 -0.507 0.000 2.854 85 V HA 0.310 4.429 4.120 -0.001 0.000 0.236 85 V C 0.235 176.035 176.094 -0.490 0.000 1.157 85 V CA 0.348 62.327 62.300 -0.535 0.000 1.187 85 V CB 0.360 31.739 31.823 -0.741 0.000 0.949 85 V HN 0.784 nan 8.190 nan 0.000 0.488 86 K N 0.081 120.221 120.400 -0.433 0.000 2.477 86 K HA 0.592 4.911 4.320 -0.001 0.000 0.255 86 K C -0.875 175.589 176.600 -0.226 0.000 0.952 86 K CA -0.094 56.039 56.287 -0.257 0.000 0.826 86 K CB 2.206 34.596 32.500 -0.185 0.000 1.331 86 K HN 0.181 nan 8.250 nan 0.000 0.437 87 T N 3.072 117.544 114.554 -0.136 0.000 2.937 87 T HA 0.457 4.807 4.350 -0.001 0.000 0.297 87 T C -1.093 173.574 174.700 -0.055 0.000 0.991 87 T CA -0.798 61.238 62.100 -0.108 0.000 0.990 87 T CB 0.264 69.067 68.868 -0.107 0.000 0.991 87 T HN 0.412 nan 8.240 nan 0.000 0.440 88 L N 5.814 127.011 121.223 -0.043 0.000 2.326 88 L HA 0.635 4.974 4.340 -0.001 0.000 0.278 88 L C 0.115 176.978 176.870 -0.012 0.000 1.092 88 L CA -0.481 54.346 54.840 -0.022 0.000 0.810 88 L CB 0.776 42.822 42.059 -0.021 0.000 1.153 88 L HN 0.824 nan 8.230 nan 0.000 0.439 92 Q N 0.612 120.439 119.800 0.045 0.000 2.304 92 Q HA 0.185 4.524 4.340 -0.001 0.000 0.315 92 Q C 0.085 176.121 176.000 0.060 0.000 1.075 92 Q CA 0.674 56.511 55.803 0.056 0.000 0.988 92 Q CB 0.693 29.461 28.738 0.049 0.000 1.146 92 Q HN 0.543 nan 8.270 nan 0.000 0.383 93 R N 1.770 122.316 120.500 0.076 0.000 3.124 93 R HA 0.141 4.480 4.340 -0.001 0.000 0.212 93 R C -1.370 174.994 176.300 0.107 0.000 1.677 93 R CA -0.252 55.887 56.100 0.065 0.000 1.186 93 R CB 0.491 30.782 30.300 -0.016 0.000 1.571 93 R HN 0.758 nan 8.270 nan 0.000 0.583 94 H N 0.336 119.425 119.070 0.031 0.000 2.744 94 H HA 0.367 4.923 4.556 -0.001 0.000 0.339 94 H C -1.170 174.188 175.328 0.050 0.000 1.004 94 H CA -0.496 55.576 56.048 0.040 0.000 1.257 94 H CB 1.459 31.256 29.762 0.057 0.000 1.552 94 H HN 0.235 nan 8.280 nan 0.000 0.522 95 E N 3.812 123.841 120.200 -0.285 0.000 2.165 95 E HA 0.089 4.438 4.350 -0.001 0.000 0.266 95 E C -1.045 175.368 176.600 -0.311 0.000 0.889 95 E CA -0.944 55.360 56.400 -0.159 0.000 0.756 95 E CB 1.714 31.374 29.700 -0.067 0.000 1.131 95 E HN 0.621 nan 8.360 nan 0.000 0.411 96 H N 1.950 120.916 119.070 -0.173 0.000 2.764 96 H HA 0.293 4.848 4.556 -0.001 0.000 0.341 96 H C -1.009 174.281 175.328 -0.062 0.000 1.072 96 H CA -0.147 55.851 56.048 -0.083 0.000 1.444 96 H CB 0.854 30.675 29.762 0.099 0.000 1.458 96 H HN 0.207 nan 8.280 nan 0.000 0.572 97 V N 5.507 125.063 119.914 -0.595 0.000 2.735 97 V HA 0.309 4.428 4.120 -0.001 0.000 0.310 97 V C -0.875 174.979 176.094 -0.399 0.000 1.061 97 V CA -0.913 61.187 62.300 -0.334 0.000 0.913 97 V CB 1.955 33.646 31.823 -0.220 0.000 1.005 97 V HN 0.944 nan 8.190 nan 0.000 0.428 98 N N 3.244 121.883 118.700 -0.102 0.000 2.515 98 N HA 0.322 5.062 4.740 -0.001 0.000 0.279 98 N C 0.571 176.050 175.510 -0.052 0.000 1.164 98 N CA -0.417 52.622 53.050 -0.018 0.000 0.982 98 N CB 1.531 40.065 38.487 0.078 0.000 1.170 98 N HN 0.695 nan 8.380 nan 0.000 0.474 99 L N 2.528 123.733 121.223 -0.031 0.000 2.201 99 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 99 L C 1.834 178.689 176.870 -0.025 0.000 1.105 99 L CA 1.641 56.449 54.840 -0.053 0.000 0.775 99 L CB -0.327 41.730 42.059 -0.004 0.000 0.913 99 L HN 0.639 nan 8.230 nan 0.000 0.440 100 K N -2.114 118.289 120.400 0.005 0.000 2.217 100 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 100 K C 0.770 177.370 176.600 -0.001 0.000 1.051 100 K CA 1.259 57.553 56.287 0.011 0.000 0.952 100 K CB -0.317 32.196 32.500 0.022 0.000 0.736 100 K HN 0.236 nan 8.250 nan 0.000 0.453 101 D N 1.571 121.965 120.400 -0.011 0.000 2.328 101 D HA 0.038 4.677 4.640 -0.001 0.000 0.226 101 D C -0.250 176.030 176.300 -0.032 0.000 1.066 101 D CA 0.224 54.216 54.000 -0.014 0.000 0.861 101 D CB 0.477 41.272 40.800 -0.008 0.000 0.912 101 D HN -0.014 nan 8.370 nan 0.000 0.521 102 V N 2.629 122.514 119.914 -0.048 0.000 2.350 102 V HA 0.203 4.323 4.120 -0.001 0.000 0.276 102 V C -2.102 173.972 176.094 -0.034 0.000 1.028 102 V CA -1.867 60.395 62.300 -0.064 0.000 0.860 102 V CB 1.344 33.092 31.823 -0.125 0.000 0.990 102 V HN -0.156 nan 8.190 nan 0.000 0.453 103 P HA -0.038 nan 4.420 nan 0.000 0.261 103 P C 0.761 178.068 177.300 0.012 0.000 1.165 103 P CA 0.153 63.252 63.100 -0.002 0.000 0.759 103 P CB 0.631 32.330 31.700 -0.002 0.000 0.772 104 K N 3.505 123.920 120.400 0.026 0.000 2.059 104 K HA -0.220 4.099 4.320 -0.001 0.000 0.212 104 K C 1.770 178.403 176.600 0.055 0.000 1.050 104 K CA 2.503 58.819 56.287 0.049 0.000 0.927 104 K CB -0.770 31.756 32.500 0.044 0.000 0.714 104 K HN 0.475 nan 8.250 nan 0.000 0.447 105 S N -0.279 115.444 115.700 0.039 0.000 2.423 105 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 105 S C 1.921 176.548 174.600 0.045 0.000 1.014 105 S CA 1.213 59.437 58.200 0.040 0.000 0.965 105 S CB -0.398 62.819 63.200 0.029 0.000 0.785 105 S HN 0.358 nan 8.310 nan 0.000 0.495 106 M N 2.392 122.014 119.600 0.036 0.000 2.099 106 M HA 0.074 4.554 4.480 -0.001 0.000 0.262 106 M C 1.832 178.173 176.300 0.068 0.000 1.067 106 M CA 1.568 56.890 55.300 0.037 0.000 1.124 106 M CB -0.639 31.966 32.600 0.008 0.000 1.353 106 M HN 0.171 nan 8.290 nan 0.000 0.410 107 K N -0.240 120.206 120.400 0.076 0.000 2.057 107 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 107 K C 1.701 178.435 176.600 0.223 0.000 1.049 107 K CA 1.516 57.919 56.287 0.193 0.000 0.931 107 K CB -0.493 32.130 32.500 0.205 0.000 0.714 107 K HN 0.352 nan 8.250 nan 0.000 0.440 108 D N 0.925 121.404 120.400 0.131 0.000 2.123 108 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 108 D C 1.876 178.208 176.300 0.054 0.000 0.992 108 D CA 1.402 55.449 54.000 0.078 0.000 0.833 108 D CB -0.216 40.618 40.800 0.056 0.000 0.954 108 D HN 0.210 nan 8.370 nan 0.000 0.455 109 A N 0.551 123.409 122.820 0.064 0.000 1.851 109 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 109 A C 2.563 180.179 177.584 0.052 0.000 1.195 109 A CA 1.847 53.916 52.037 0.054 0.000 0.622 109 A CB -1.003 18.033 19.000 0.059 0.000 0.831 109 A HN 0.124 nan 8.150 nan 0.000 0.444 110 V N 0.421 120.389 119.914 0.089 0.000 2.222 110 V HA -0.368 3.751 4.120 -0.001 0.000 0.252 110 V C 2.608 178.679 176.094 -0.038 0.000 1.060 110 V CA 2.380 64.732 62.300 0.087 0.000 1.027 110 V CB -1.154 30.802 31.823 0.222 0.000 0.644 110 V HN 0.589 nan 8.190 nan 0.000 0.448 111 L N 0.091 121.264 121.223 -0.082 0.000 1.971 111 L HA -0.256 4.084 4.340 -0.001 0.000 0.215 111 L C 2.798 179.569 176.870 -0.166 0.000 1.072 111 L CA 1.967 56.662 54.840 -0.241 0.000 0.758 111 L CB -1.061 40.832 42.059 -0.276 0.000 0.889 111 L HN 0.413 nan 8.230 nan 0.000 0.433 112 A N -0.703 122.066 122.820 -0.084 0.000 1.997 112 A HA -0.299 4.020 4.320 -0.001 0.000 0.221 112 A C 2.424 180.046 177.584 0.065 0.000 1.172 112 A CA 2.697 54.729 52.037 -0.008 0.000 0.645 112 A CB -0.891 18.140 19.000 0.052 0.000 0.813 112 A HN 0.549 nan 8.150 nan 0.000 0.454 113 T N -3.074 111.488 114.554 0.014 0.000 3.031 113 T HA 0.041 4.391 4.350 -0.001 0.000 0.254 113 T C 1.669 176.362 174.700 -0.012 0.000 1.060 113 T CA 1.290 63.405 62.100 0.025 0.000 1.135 113 T CB -0.067 68.810 68.868 0.016 0.000 0.896 113 T HN 0.374 nan 8.240 nan 0.000 0.472 114 E N 0.597 120.747 120.200 -0.084 0.000 2.206 114 E HA 0.172 4.522 4.350 -0.001 0.000 0.195 114 E C 0.004 176.512 176.600 -0.154 0.000 0.935 114 E CA 0.569 56.891 56.400 -0.130 0.000 0.875 114 E CB 0.414 29.970 29.700 -0.240 0.000 0.841 114 E HN 0.494 nan 8.360 nan 0.000 0.477 115 D N -0.134 120.141 120.400 -0.209 0.000 2.881 115 D HA 0.047 4.686 4.640 -0.001 0.000 0.238 115 D C 0.181 176.351 176.300 -0.216 0.000 1.368 115 D CA -0.081 53.817 54.000 -0.171 0.000 0.871 115 D CB -0.615 40.070 40.800 -0.192 0.000 1.516 115 D HN -0.040 nan 8.370 nan 0.000 0.544 116 N N 1.366 119.921 118.700 -0.242 0.000 2.000 116 N HA -0.121 4.618 4.740 -0.001 0.000 0.198 116 N C 0.355 175.694 175.510 -0.284 0.000 1.057 116 N CA 0.734 53.578 53.050 -0.342 0.000 0.858 116 N CB 0.230 38.320 38.487 -0.662 0.000 1.057 116 N HN 0.132 nan 8.380 nan 0.000 0.423 117 R N 0.637 120.967 120.500 -0.283 0.000 3.266 117 R HA 0.051 4.391 4.340 -0.001 0.000 0.224 117 R C 0.090 176.091 176.300 -0.497 0.000 1.525 117 R CA -0.249 55.655 56.100 -0.327 0.000 1.364 117 R CB -0.016 30.101 30.300 -0.304 0.000 1.276 117 R HN 0.431 nan 8.270 nan 0.000 0.660 118 F N 0.199 119.840 119.950 -0.515 0.000 2.262 118 F HA -0.021 4.505 4.527 -0.001 0.000 0.292 118 F C 0.824 176.356 175.800 -0.446 0.000 1.081 118 F CA 0.777 58.449 58.000 -0.547 0.000 1.355 118 F CB 0.284 38.828 39.000 -0.761 0.000 1.069 118 F HN 0.343 nan 8.300 nan 0.000 0.506 119 Y N 0.743 120.832 120.300 -0.352 0.000 2.502 119 Y HA 0.038 4.588 4.550 -0.000 0.000 0.295 119 Y C 1.513 177.240 175.900 -0.288 0.000 1.193 119 Y CA 0.191 58.080 58.100 -0.353 0.000 1.295 119 Y CB -0.188 38.182 38.460 -0.149 0.000 1.059 119 Y HN 0.233 nan 8.280 nan 0.000 0.514 120 E N -1.516 118.546 120.200 -0.231 0.000 2.389 120 E HA 0.006 4.356 4.350 -0.001 0.000 0.199 120 E C 0.099 176.600 176.600 -0.164 0.000 0.978 120 E CA -0.069 56.214 56.400 -0.194 0.000 0.912 120 E CB 0.242 29.811 29.700 -0.218 0.000 0.907 120 E HN 0.384 nan 8.360 nan 0.000 0.494 121 H N 0.547 119.530 119.070 -0.146 0.000 2.757 121 H HA 0.161 4.716 4.556 -0.000 0.000 0.370 121 H C 0.861 176.123 175.328 -0.110 0.000 1.172 121 H CA 0.552 56.527 56.048 -0.121 0.000 1.426 121 H CB 0.461 30.141 29.762 -0.136 0.000 1.438 121 H HN 0.102 nan 8.280 nan 0.000 0.612 122 G N -0.390 108.460 108.800 0.084 0.000 2.546 122 G HA2 0.456 4.416 3.960 -0.001 0.000 0.239 122 G HA3 0.456 4.416 3.960 -0.001 0.000 0.239 122 G C -0.564 174.341 174.900 0.009 0.000 1.476 122 G CA 0.110 45.225 45.100 0.025 0.000 1.064 122 G HN 0.733 nan 8.290 nan 0.000 0.561 123 A N -1.194 121.633 122.820 0.012 0.000 2.312 123 A HA 0.572 4.892 4.320 -0.001 0.000 0.328 123 A C -0.331 177.273 177.584 0.033 0.000 1.158 123 A CA -0.605 51.440 52.037 0.013 0.000 0.821 123 A CB 1.258 20.268 19.000 0.016 0.000 1.170 123 A HN 0.780 nan 8.150 nan 0.000 0.490 124 L N 2.268 123.513 121.223 0.036 0.000 2.678 124 L HA 0.120 4.460 4.340 -0.001 0.000 0.276 124 L C 0.084 177.077 176.870 0.206 0.000 1.142 124 L CA 0.464 55.353 54.840 0.082 0.000 0.961 124 L CB -1.259 40.848 42.059 0.080 0.000 1.291 124 L HN 0.788 nan 8.230 nan 0.000 0.476 125 D N 2.694 123.194 120.400 0.166 0.000 2.433 125 D HA 0.007 4.646 4.640 -0.001 0.000 0.255 125 D C 0.775 177.229 176.300 0.256 0.000 1.226 125 D CA -0.035 54.094 54.000 0.216 0.000 1.015 125 D CB 0.527 41.400 40.800 0.121 0.000 1.091 125 D HN 0.484 nan 8.370 nan 0.000 0.527 126 Y N 0.705 121.082 120.300 0.128 0.000 2.184 126 Y HA -0.025 4.525 4.550 -0.001 0.000 0.290 126 Y C 1.804 177.762 175.900 0.095 0.000 1.129 126 Y CA 1.656 59.788 58.100 0.054 0.000 1.144 126 Y CB 0.090 38.545 38.460 -0.008 0.000 0.995 126 Y HN 0.289 nan 8.280 nan 0.000 0.513 127 K N 0.046 120.442 120.400 -0.008 0.000 2.147 127 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 127 K C 2.121 178.664 176.600 -0.096 0.000 1.049 127 K CA 1.438 57.663 56.287 -0.102 0.000 0.936 127 K CB -0.151 32.364 32.500 0.025 0.000 0.722 127 K HN 0.380 nan 8.250 nan 0.000 0.446 128 R N 0.476 120.946 120.500 -0.051 0.000 2.093 128 R HA -0.026 4.313 4.340 -0.001 0.000 0.224 128 R C 2.325 178.544 176.300 -0.135 0.000 1.101 128 R CA 0.513 56.571 56.100 -0.070 0.000 0.979 128 R CB -0.314 29.961 30.300 -0.041 0.000 0.877 128 R HN 0.083 nan 8.270 nan 0.000 0.441 129 L N 0.057 121.191 121.223 -0.148 0.000 2.056 129 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 129 L C 1.555 178.197 176.870 -0.381 0.000 1.078 129 L CA 1.806 56.478 54.840 -0.279 0.000 0.749 129 L CB -0.259 41.630 42.059 -0.284 0.000 0.901 129 L HN -0.033 nan 8.230 nan 0.000 0.433 130 F N -1.093 118.617 119.950 -0.401 0.000 2.530 130 F HA 0.258 4.785 4.527 -0.001 0.000 0.292 130 F C 2.276 177.927 175.800 -0.249 0.000 1.109 130 F CA 0.757 58.544 58.000 -0.355 0.000 1.450 130 F CB -0.641 38.048 39.000 -0.518 0.000 1.114 130 F HN 0.124 nan 8.300 nan 0.000 0.560 131 G N -0.900 107.858 108.800 -0.071 0.000 2.576 131 G HA2 0.248 4.208 3.960 -0.001 0.000 0.210 131 G HA3 0.248 4.208 3.960 -0.001 0.000 0.210 131 G C 1.473 176.336 174.900 -0.061 0.000 1.143 131 G CA 0.779 45.844 45.100 -0.059 0.000 0.819 131 G HN 0.353 nan 8.290 nan 0.000 0.534 132 A N 0.901 123.672 122.820 -0.081 0.000 2.666 132 A HA 0.419 4.739 4.320 -0.001 0.000 0.221 132 A C 2.097 179.631 177.584 -0.084 0.000 2.097 132 A CA 0.433 52.429 52.037 -0.068 0.000 0.835 132 A CB -0.633 18.329 19.000 -0.063 0.000 1.409 132 A HN 0.123 nan 8.150 nan 0.000 0.531 133 I N 0.512 121.005 120.570 -0.128 0.000 2.188 133 I HA -0.406 3.764 4.170 -0.001 0.000 0.246 133 I C 2.552 178.563 176.117 -0.176 0.000 1.033 133 I CA 1.681 62.867 61.300 -0.189 0.000 1.307 133 I CB -0.786 36.925 38.000 -0.482 0.000 1.005 133 I HN 0.542 nan 8.210 nan 0.000 0.421 134 G N 0.548 109.221 108.800 -0.213 0.000 2.476 134 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 134 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 134 G C 1.702 176.536 174.900 -0.110 0.000 1.164 134 G CA 0.982 45.962 45.100 -0.201 0.000 0.768 134 G HN 0.390 nan 8.290 nan 0.000 0.560 135 K N -0.313 120.043 120.400 -0.073 0.000 2.097 135 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 135 K C 0.760 177.343 176.600 -0.028 0.000 1.050 135 K CA 0.932 57.194 56.287 -0.041 0.000 0.938 135 K CB 0.039 32.522 32.500 -0.029 0.000 0.718 135 K HN 0.220 nan 8.250 nan 0.000 0.442 136 N N 0.796 119.486 118.700 -0.018 0.000 2.918 136 N HA 0.146 4.886 4.740 -0.001 0.000 0.270 136 N C 0.248 175.786 175.510 0.046 0.000 1.536 136 N CA -0.069 52.986 53.050 0.009 0.000 0.877 136 N CB 0.297 38.794 38.487 0.016 0.000 1.190 136 N HN -0.013 nan 8.380 nan 0.000 0.492 137 L N -0.250 120.992 121.223 0.031 0.000 2.141 137 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 137 L C 2.186 179.112 176.870 0.093 0.000 1.094 137 L CA 1.248 56.138 54.840 0.082 0.000 0.763 137 L CB -0.248 41.818 42.059 0.011 0.000 0.908 137 L HN 0.458 nan 8.230 nan 0.000 0.437 138 T N -0.969 113.603 114.554 0.029 0.000 3.051 138 T HA 0.016 4.365 4.350 -0.001 0.000 0.269 138 T C 0.969 175.662 174.700 -0.012 0.000 1.127 138 T CA 0.684 62.783 62.100 -0.002 0.000 1.107 138 T CB -0.252 68.606 68.868 -0.016 0.000 0.898 138 T HN 0.358 nan 8.240 nan 0.000 0.517 139 G N -0.462 108.348 108.800 0.015 0.000 2.568 139 G HA2 0.580 4.540 3.960 -0.001 0.000 0.293 139 G HA3 0.580 4.540 3.960 -0.001 0.000 0.293 139 G C 0.136 175.001 174.900 -0.057 0.000 1.347 139 G CA -0.419 44.678 45.100 -0.007 0.000 1.039 139 G HN 0.439 nan 8.290 nan 0.000 0.523 140 G N -1.536 107.226 108.800 -0.063 0.000 2.395 140 G HA2 0.446 4.406 3.960 -0.001 0.000 0.283 140 G HA3 0.446 4.406 3.960 -0.001 0.000 0.283 140 G C 0.201 175.123 174.900 0.038 0.000 1.178 140 G CA -0.603 44.409 45.100 -0.147 0.000 0.837 140 G HN 0.466 nan 8.290 nan 0.000 0.518 141 F N 1.431 121.352 119.950 -0.049 0.000 2.802 141 F HA 0.146 4.673 4.527 -0.001 0.000 0.300 141 F C 2.055 177.804 175.800 -0.085 0.000 1.168 141 F CA -0.356 57.606 58.000 -0.063 0.000 1.433 141 F CB 0.259 39.224 39.000 -0.058 0.000 1.115 141 F HN 0.522 nan 8.300 nan 0.000 0.582 142 G N 0.564 109.398 108.800 0.056 0.000 2.553 142 G HA2 0.257 4.217 3.960 -0.001 0.000 0.278 142 G HA3 0.257 4.217 3.960 -0.001 0.000 0.278 142 G C 0.505 175.399 174.900 -0.010 0.000 1.349 142 G CA 0.005 45.099 45.100 -0.010 0.000 1.037 142 G HN 0.242 nan 8.290 nan 0.000 0.508 143 S N -0.583 115.111 115.700 -0.009 0.000 2.071 143 S HA 0.046 4.515 4.470 -0.001 0.000 0.187 143 S C 0.707 175.320 174.600 0.022 0.000 1.376 143 S CA 0.485 58.690 58.200 0.008 0.000 1.398 143 S CB -0.470 62.755 63.200 0.042 0.000 0.641 143 S HN 0.762 nan 8.310 nan 0.000 0.392 144 E N 1.120 121.340 120.200 0.034 0.000 2.029 144 E HA 0.452 4.801 4.350 -0.001 0.000 0.276 144 E C 0.902 177.524 176.600 0.037 0.000 1.163 144 E CA -0.139 56.281 56.400 0.034 0.000 0.909 144 E CB -0.348 29.375 29.700 0.039 0.000 1.046 144 E HN 1.006 nan 8.360 nan 0.000 0.406 145 G N 3.031 111.846 108.800 0.024 0.000 2.579 145 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.222 145 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.222 145 G C 0.556 175.463 174.900 0.012 0.000 1.201 145 G CA -0.174 44.938 45.100 0.019 0.000 0.710 145 G HN 0.996 nan 8.290 nan 0.000 0.516 146 A N 0.499 123.332 122.820 0.022 0.000 2.466 146 A HA 0.720 5.040 4.320 -0.001 0.000 0.238 146 A C 1.052 178.622 177.584 -0.022 0.000 1.074 146 A CA 1.610 53.654 52.037 0.010 0.000 0.774 146 A CB 0.590 19.608 19.000 0.029 0.000 1.015 146 A HN 1.463 nan 8.150 nan 0.000 0.498 147 S N -1.182 114.489 115.700 -0.048 0.000 2.337 147 S HA 0.715 5.184 4.470 -0.001 0.000 0.258 147 S C 0.326 174.890 174.600 -0.060 0.000 1.178 147 S CA 0.405 58.548 58.200 -0.096 0.000 1.023 147 S CB 0.717 63.839 63.200 -0.130 0.000 1.136 147 S HN 1.589 nan 8.310 nan 0.000 0.458 148 T N 0.018 114.529 114.554 -0.073 0.000 3.012 148 T HA 0.350 4.699 4.350 -0.001 0.000 0.330 148 T C 0.919 175.585 174.700 -0.056 0.000 1.321 148 T CA -0.666 61.421 62.100 -0.021 0.000 1.067 148 T CB 0.344 69.247 68.868 0.058 0.000 1.235 148 T HN 0.394 nan 8.240 nan 0.000 0.479 149 L N 2.362 123.504 121.223 -0.135 0.000 2.034 149 L HA -0.175 4.164 4.340 -0.001 0.000 0.217 149 L C 2.793 179.662 176.870 -0.003 0.000 1.077 149 L CA 2.430 57.118 54.840 -0.253 0.000 0.769 149 L CB -1.040 40.691 42.059 -0.547 0.000 0.890 149 L HN 0.809 nan 8.230 nan 0.000 0.435 150 T N -1.229 113.372 114.554 0.078 0.000 2.635 150 T HA -0.338 4.011 4.350 -0.001 0.000 0.267 150 T C 1.791 176.550 174.700 0.099 0.000 1.040 150 T CA 1.867 64.036 62.100 0.114 0.000 1.156 150 T CB -0.280 68.673 68.868 0.141 0.000 0.863 150 T HN 0.367 nan 8.240 nan 0.000 0.430 151 Q N 0.283 120.134 119.800 0.085 0.000 2.077 151 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 151 Q C 2.512 178.494 176.000 -0.031 0.000 0.989 151 Q CA 1.398 57.197 55.803 -0.006 0.000 0.853 151 Q CB -0.059 28.525 28.738 -0.256 0.000 0.907 151 Q HN 0.476 nan 8.270 nan 0.000 0.418 152 Q N -0.292 119.512 119.800 0.006 0.000 2.002 152 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 152 Q C 2.307 178.361 176.000 0.089 0.000 0.988 152 Q CA 1.658 57.501 55.803 0.067 0.000 0.843 152 Q CB -0.744 28.116 28.738 0.202 0.000 0.908 152 Q HN 0.326 nan 8.270 nan 0.000 0.420 153 V N 0.806 120.805 119.914 0.142 0.000 2.317 153 V HA -0.261 3.859 4.120 -0.001 0.000 0.251 153 V C 2.482 178.611 176.094 0.058 0.000 1.065 153 V CA 1.728 64.083 62.300 0.091 0.000 1.049 153 V CB -0.563 31.325 31.823 0.107 0.000 0.651 153 V HN 0.124 nan 8.190 nan 0.000 0.450 154 V N -0.578 119.369 119.914 0.055 0.000 2.302 154 V HA -0.209 3.911 4.120 -0.001 0.000 0.243 154 V C 2.362 178.497 176.094 0.067 0.000 1.036 154 V CA 2.092 64.423 62.300 0.052 0.000 1.020 154 V CB -0.670 31.165 31.823 0.021 0.000 0.657 154 V HN 0.539 nan 8.190 nan 0.000 0.453 155 K N 0.335 120.750 120.400 0.025 0.000 2.089 155 K HA -0.347 3.972 4.320 -0.001 0.000 0.210 155 K C 1.868 178.512 176.600 0.074 0.000 1.048 155 K CA 2.566 58.871 56.287 0.031 0.000 0.926 155 K CB -0.361 32.121 32.500 -0.029 0.000 0.714 155 K HN 0.588 nan 8.250 nan 0.000 0.448 156 D N -0.376 120.055 120.400 0.053 0.000 2.084 156 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 156 D C 0.736 177.071 176.300 0.057 0.000 0.990 156 D CA 1.606 55.629 54.000 0.038 0.000 0.826 156 D CB -0.036 40.768 40.800 0.007 0.000 0.971 156 D HN 0.281 nan 8.370 nan 0.000 0.453 157 A N -0.985 121.889 122.820 0.090 0.000 3.003 157 A HA 0.334 4.654 4.320 -0.001 0.000 0.301 157 A C -0.558 177.138 177.584 0.187 0.000 1.280 157 A CA -0.544 51.551 52.037 0.097 0.000 0.973 157 A CB -0.734 18.310 19.000 0.074 0.000 1.110 157 A HN 0.296 nan 8.150 nan 0.000 0.590 158 F N -0.371 119.589 119.950 0.017 0.000 2.540 158 F HA 0.686 5.213 4.527 -0.001 0.000 0.317 158 F C -1.101 174.711 175.800 0.019 0.000 1.104 158 F CA -1.245 56.770 58.000 0.026 0.000 0.913 158 F CB 1.956 40.974 39.000 0.031 0.000 1.170 158 F HN 0.013 nan 8.300 nan 0.000 0.450 159 L N 5.465 126.308 121.223 -0.633 0.000 2.617 159 L HA 0.503 4.843 4.340 -0.001 0.000 0.259 159 L C -1.218 175.365 176.870 -0.479 0.000 0.995 159 L CA 0.042 54.664 54.840 -0.364 0.000 0.899 159 L CB 1.357 43.340 42.059 -0.126 0.000 1.181 159 L HN 0.640 nan 8.230 nan 0.000 0.437 160 S N 2.145 117.593 115.700 -0.420 0.000 2.567 160 S HA 0.556 5.026 4.470 -0.001 0.000 0.270 160 S C -1.455 173.000 174.600 -0.241 0.000 1.152 160 S CA -0.977 57.028 58.200 -0.325 0.000 0.835 160 S CB 1.237 64.270 63.200 -0.279 0.000 1.115 160 S HN 0.513 nan 8.310 nan 0.000 0.459 161 Q N 1.883 121.544 119.800 -0.231 0.000 2.304 161 Q HA 0.422 4.762 4.340 -0.001 0.000 0.315 161 Q C -0.424 175.584 176.000 0.014 0.000 1.075 161 Q CA 0.615 56.324 55.803 -0.157 0.000 0.988 161 Q CB -0.173 28.463 28.738 -0.169 0.000 1.146 161 Q HN 0.848 nan 8.270 nan 0.000 0.383 162 H N 0.535 119.546 119.070 -0.099 0.000 4.633 162 H HA -0.045 4.510 4.556 -0.001 0.000 0.622 162 H C -1.298 174.015 175.328 -0.025 0.000 1.798 162 H CA -0.356 55.664 56.048 -0.046 0.000 1.813 162 H CB -0.067 29.687 29.762 -0.014 0.000 3.647 162 H HN 0.835 nan 8.280 nan 0.000 0.577 163 K N 2.116 122.452 120.400 -0.108 0.000 2.506 163 K HA 0.227 4.547 4.320 -0.001 0.000 0.204 163 K C 0.521 176.948 176.600 -0.289 0.000 1.045 163 K CA 0.068 56.270 56.287 -0.142 0.000 1.074 163 K CB 0.936 33.391 32.500 -0.076 0.000 0.842 163 K HN 0.351 nan 8.250 nan 0.000 0.514 164 S N 1.138 116.407 115.700 -0.719 0.000 2.596 164 S HA 0.077 4.547 4.470 -0.001 0.000 0.260 164 S C 1.642 176.043 174.600 -0.331 0.000 1.336 164 S CA -0.455 57.311 58.200 -0.724 0.000 0.993 164 S CB 0.394 62.638 63.200 -1.593 0.000 0.923 164 S HN 0.345 nan 8.310 nan 0.000 0.567 165 I N 0.356 120.811 120.570 -0.192 0.000 2.850 165 I HA 0.020 4.190 4.170 -0.001 0.000 0.266 165 I C 1.713 177.783 176.117 -0.078 0.000 1.257 165 I CA 1.333 62.573 61.300 -0.100 0.000 1.465 165 I CB -1.599 36.363 38.000 -0.063 0.000 1.091 165 I HN 0.613 nan 8.210 nan 0.000 0.467 166 G N 2.910 111.657 108.800 -0.088 0.000 2.417 166 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.212 166 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.212 166 G C 1.760 176.694 174.900 0.056 0.000 1.187 166 G CA 0.604 45.723 45.100 0.033 0.000 0.804 166 G HN 0.510 nan 8.290 nan 0.000 0.534 167 R N 0.257 120.795 120.500 0.063 0.000 2.307 167 R HA 0.260 4.600 4.340 -0.001 0.000 0.199 167 R C 1.827 178.138 176.300 0.018 0.000 1.000 167 R CA 0.768 56.950 56.100 0.136 0.000 1.023 167 R CB -0.063 30.388 30.300 0.251 0.000 0.908 167 R HN 0.083 nan 8.270 nan 0.000 0.473 168 K N 0.648 121.034 120.400 -0.024 0.000 2.211 168 K HA 0.234 4.554 4.320 -0.001 0.000 0.201 168 K C 1.912 178.504 176.600 -0.014 0.000 1.052 168 K CA 1.125 57.404 56.287 -0.013 0.000 0.973 168 K CB -0.102 32.393 32.500 -0.009 0.000 0.766 168 K HN 0.285 nan 8.250 nan 0.000 0.466 169 A N 1.112 123.906 122.820 -0.043 0.000 1.930 169 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 169 A C 2.224 179.775 177.584 -0.054 0.000 1.175 169 A CA 1.676 53.665 52.037 -0.079 0.000 0.627 169 A CB -0.374 18.574 19.000 -0.088 0.000 0.815 169 A HN 0.262 nan 8.150 nan 0.000 0.443 170 Q N 0.172 119.949 119.800 -0.039 0.000 2.061 170 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 170 Q C 1.864 177.766 176.000 -0.164 0.000 0.984 170 Q CA 2.357 58.133 55.803 -0.045 0.000 0.846 170 Q CB -0.300 28.439 28.738 0.001 0.000 0.902 170 Q HN 0.767 nan 8.270 nan 0.000 0.421 171 E N -0.543 119.481 120.200 -0.293 0.000 2.072 171 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 171 E C 1.930 178.532 176.600 0.003 0.000 0.985 171 E CA 0.738 56.974 56.400 -0.274 0.000 0.801 171 E CB -0.235 29.340 29.700 -0.208 0.000 0.750 171 E HN 0.476 nan 8.360 nan 0.000 0.452 172 A N 1.252 124.094 122.820 0.037 0.000 1.865 172 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 172 A C 2.058 179.593 177.584 -0.081 0.000 1.191 172 A CA 1.666 53.606 52.037 -0.161 0.000 0.623 172 A CB -1.097 17.687 19.000 -0.361 0.000 0.826 172 A HN 0.449 nan 8.150 nan 0.000 0.444 173 Y N -0.023 120.197 120.300 -0.134 0.000 2.114 173 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 173 Y C 2.006 177.951 175.900 0.075 0.000 1.165 173 Y CA 1.883 59.964 58.100 -0.033 0.000 1.148 173 Y CB -0.227 38.211 38.460 -0.037 0.000 0.972 173 Y HN 0.228 nan 8.280 nan 0.000 0.504 174 L N -0.088 121.084 121.223 -0.085 0.000 2.079 174 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 174 L C 2.581 179.401 176.870 -0.084 0.000 1.081 174 L CA 1.974 56.735 54.840 -0.131 0.000 0.752 174 L CB -1.347 40.670 42.059 -0.070 0.000 0.896 174 L HN 0.192 nan 8.230 nan 0.000 0.433 175 S N -1.792 113.905 115.700 -0.004 0.000 2.368 175 S HA -0.232 4.238 4.470 -0.001 0.000 0.225 175 S C 1.892 176.501 174.600 0.014 0.000 1.030 175 S CA 1.209 59.441 58.200 0.055 0.000 0.999 175 S CB -0.507 62.804 63.200 0.185 0.000 0.844 175 S HN 0.511 nan 8.310 nan 0.000 0.459 176 Y N 2.772 122.988 120.300 -0.140 0.000 2.089 176 Y HA -0.113 4.437 4.550 -0.000 0.000 0.282 176 Y C 2.377 178.198 175.900 -0.132 0.000 1.139 176 Y CA 1.497 59.523 58.100 -0.123 0.000 1.123 176 Y CB -0.366 38.025 38.460 -0.115 0.000 0.980 176 Y HN -0.015 nan 8.280 nan 0.000 0.493 177 R N 0.273 120.589 120.500 -0.307 0.000 2.154 177 R HA -0.224 4.115 4.340 -0.001 0.000 0.248 177 R C 2.291 178.483 176.300 -0.180 0.000 1.155 177 R CA 1.713 57.606 56.100 -0.344 0.000 0.979 177 R CB -0.777 29.295 30.300 -0.379 0.000 0.869 177 R HN 0.479 nan 8.270 nan 0.000 0.452 178 L N 0.573 121.738 121.223 -0.097 0.000 2.071 178 L HA -0.067 4.273 4.340 -0.001 0.000 0.201 178 L C 1.937 178.846 176.870 0.065 0.000 1.076 178 L CA 1.163 56.027 54.840 0.040 0.000 0.755 178 L CB -0.336 41.731 42.059 0.013 0.000 0.915 178 L HN 0.174 nan 8.230 nan 0.000 0.445 179 E N -0.351 119.843 120.200 -0.010 0.000 2.396 179 E HA -0.238 4.111 4.350 -0.001 0.000 0.200 179 E C 1.938 178.504 176.600 -0.057 0.000 1.023 179 E CA 0.700 57.100 56.400 0.001 0.000 0.857 179 E CB 0.196 29.893 29.700 -0.004 0.000 0.775 179 E HN 0.559 nan 8.360 nan 0.000 0.525 180 Q N 0.244 119.943 119.800 -0.167 0.000 2.084 180 Q HA -0.042 4.297 4.340 -0.001 0.000 0.194 180 Q C 1.845 177.783 176.000 -0.103 0.000 0.969 180 Q CA 0.738 56.420 55.803 -0.202 0.000 0.829 180 Q CB -0.059 28.441 28.738 -0.398 0.000 0.904 180 Q HN 0.334 nan 8.270 nan 0.000 0.464 181 E N -0.611 119.551 120.200 -0.063 0.000 2.347 181 E HA -0.069 4.280 4.350 -0.001 0.000 0.196 181 E C -0.333 176.038 176.600 -0.381 0.000 1.008 181 E CA 0.508 56.800 56.400 -0.179 0.000 0.852 181 E CB 0.354 29.973 29.700 -0.135 0.000 0.783 181 E HN 0.159 nan 8.360 nan 0.000 0.505 182 Y N -0.919 119.379 120.300 -0.004 0.000 2.576 182 Y HA 0.194 4.743 4.550 -0.001 0.000 0.346 182 Y C 0.384 176.313 175.900 0.048 0.000 1.018 182 Y CA -1.096 57.027 58.100 0.038 0.000 1.050 182 Y CB 1.696 40.195 38.460 0.065 0.000 1.280 182 Y HN -0.202 nan 8.280 nan 0.000 0.474 183 S N 0.405 116.241 115.700 0.227 0.000 2.758 183 S HA 0.427 4.897 4.470 -0.001 0.000 0.292 183 S C 0.687 175.420 174.600 0.223 0.000 1.131 183 S CA -0.875 57.422 58.200 0.163 0.000 0.997 183 S CB 1.407 64.680 63.200 0.122 0.000 1.111 183 S HN 0.538 nan 8.310 nan 0.000 0.552 184 K N 0.705 121.215 120.400 0.184 0.000 2.057 184 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 184 K C 1.334 178.270 176.600 0.560 0.000 1.049 184 K CA 1.544 57.978 56.287 0.246 0.000 0.931 184 K CB -0.725 31.827 32.500 0.087 0.000 0.714 184 K HN 0.608 nan 8.250 nan 0.000 0.440 185 D N 1.087 121.774 120.400 0.478 0.000 2.103 185 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 185 D C 1.498 178.017 176.300 0.366 0.000 0.978 185 D CA 0.937 55.217 54.000 0.467 0.000 0.829 185 D CB -0.188 40.794 40.800 0.304 0.000 0.981 185 D HN 0.108 nan 8.370 nan 0.000 0.464 186 D N 0.392 120.975 120.400 0.305 0.000 2.104 186 D HA -0.122 4.517 4.640 -0.001 0.000 0.194 186 D C 2.272 178.742 176.300 0.284 0.000 0.994 186 D CA 0.573 54.747 54.000 0.291 0.000 0.830 186 D CB -0.253 40.751 40.800 0.340 0.000 0.959 186 D HN 0.280 nan 8.370 nan 0.000 0.452 187 I N 0.101 120.866 120.570 0.325 0.000 2.202 187 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 187 I C 2.282 178.586 176.117 0.311 0.000 1.091 187 I CA 0.629 62.100 61.300 0.285 0.000 1.368 187 I CB -0.299 37.911 38.000 0.350 0.000 1.058 187 I HN -0.071 nan 8.210 nan 0.000 0.410 188 F N 1.981 122.018 119.950 0.145 0.000 2.161 188 F HA -0.269 4.257 4.527 -0.001 0.000 0.300 188 F C 2.638 178.475 175.800 0.060 0.000 1.089 188 F CA 1.899 59.875 58.000 -0.041 0.000 1.282 188 F CB -0.816 38.166 39.000 -0.031 0.000 1.010 188 F HN 0.154 nan 8.300 nan 0.000 0.485 189 Q N -0.161 119.743 119.800 0.173 0.000 2.016 189 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 189 Q C 2.140 178.168 176.000 0.047 0.000 0.978 189 Q CA 2.194 58.010 55.803 0.021 0.000 0.833 189 Q CB -0.308 28.464 28.738 0.056 0.000 0.895 189 Q HN 0.221 nan 8.270 nan 0.000 0.427 190 V N 0.731 120.704 119.914 0.099 0.000 2.453 190 V HA -0.285 3.835 4.120 -0.001 0.000 0.252 190 V C 2.043 178.188 176.094 0.086 0.000 1.068 190 V CA 2.111 64.451 62.300 0.067 0.000 1.070 190 V CB -0.899 30.925 31.823 0.003 0.000 0.664 190 V HN 0.501 nan 8.190 nan 0.000 0.461 191 Y N 0.449 120.763 120.300 0.024 0.000 2.145 191 Y HA -0.179 4.370 4.550 -0.001 0.000 0.286 191 Y C 2.168 178.076 175.900 0.014 0.000 1.145 191 Y CA 1.669 59.782 58.100 0.023 0.000 1.148 191 Y CB -0.106 38.389 38.460 0.058 0.000 0.981 191 Y HN 0.157 nan 8.280 nan 0.000 0.507 192 L N 0.316 121.594 121.223 0.092 0.000 2.465 192 L HA -0.130 4.210 4.340 -0.001 0.000 0.224 192 L C 1.242 178.074 176.870 -0.064 0.000 1.145 192 L CA 0.666 55.499 54.840 -0.012 0.000 0.834 192 L CB -0.397 41.589 42.059 -0.121 0.000 0.944 192 L HN 0.291 nan 8.230 nan 0.000 0.451 193 N N -0.588 118.080 118.700 -0.054 0.000 2.294 193 N HA 0.029 4.769 4.740 -0.001 0.000 0.186 193 N C 1.300 176.878 175.510 0.114 0.000 1.107 193 N CA 0.551 53.584 53.050 -0.028 0.000 0.884 193 N CB 0.622 39.099 38.487 -0.018 0.000 1.030 193 N HN 0.248 nan 8.380 nan 0.000 0.482 194 K N 0.124 120.550 120.400 0.042 0.000 2.491 194 K HA 0.251 4.571 4.320 -0.001 0.000 0.211 194 K C 0.330 176.925 176.600 -0.010 0.000 1.210 194 K CA -0.094 56.235 56.287 0.070 0.000 1.003 194 K CB 1.213 33.740 32.500 0.045 0.000 1.009 194 K HN 0.106 nan 8.250 nan 0.000 0.577 195 I N -1.175 119.287 120.570 -0.180 0.000 2.720 195 I HA 0.162 4.331 4.170 -0.001 0.000 0.287 195 I C -0.068 175.934 176.117 -0.191 0.000 1.090 195 I CA -0.625 60.500 61.300 -0.292 0.000 1.384 195 I CB 0.271 37.853 38.000 -0.696 0.000 1.420 195 I HN -0.111 nan 8.210 nan 0.000 0.575 196 Y N 4.619 124.755 120.300 -0.273 0.000 2.304 196 Y HA 0.264 4.813 4.550 -0.001 0.000 0.328 196 Y C -0.404 175.325 175.900 -0.286 0.000 1.123 196 Y CA -0.117 57.888 58.100 -0.158 0.000 1.218 196 Y CB 0.780 39.191 38.460 -0.082 0.000 1.207 196 Y HN 0.585 nan 8.280 nan 0.000 0.495 197 Y N 3.365 123.315 120.300 -0.585 0.000 2.612 197 Y HA 0.253 4.803 4.550 -0.000 0.000 0.250 197 Y C 0.608 176.206 175.900 -0.504 0.000 1.175 197 Y CA 0.402 58.251 58.100 -0.418 0.000 1.205 197 Y CB 0.309 38.623 38.460 -0.243 0.000 1.201 197 Y HN 0.772 nan 8.280 nan 0.000 0.532 198 S N 0.295 115.345 115.700 -1.083 0.000 3.998 198 S HA -0.200 4.270 4.470 -0.001 0.000 0.668 198 S C -0.347 174.022 174.600 -0.385 0.000 1.288 198 S CA 0.008 57.859 58.200 -0.582 0.000 1.411 198 S CB -0.833 62.370 63.200 0.006 0.000 0.368 198 S HN 0.651 nan 8.310 nan 0.000 1.206 199 D N 0.422 120.790 120.400 -0.054 0.000 2.733 199 D HA -0.140 4.500 4.640 -0.001 0.000 0.232 199 D C 0.952 177.169 176.300 -0.138 0.000 1.161 199 D CA 3.011 56.977 54.000 -0.058 0.000 0.653 199 D CB -1.886 38.853 40.800 -0.102 0.000 1.052 199 D HN 2.036 nan 8.370 nan 0.000 0.424 200 G N -2.027 106.797 108.800 0.040 0.000 2.176 200 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.252 200 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.252 200 G C 0.263 175.159 174.900 -0.006 0.000 1.024 200 G CA 0.198 45.392 45.100 0.157 0.000 0.755 200 G HN 0.620 nan 8.290 nan 0.000 0.507 201 V N 1.344 121.117 119.914 -0.235 0.000 2.394 201 V HA 0.754 4.873 4.120 -0.001 0.000 0.282 201 V C 0.590 176.684 176.094 0.000 0.000 1.031 201 V CA 0.210 62.409 62.300 -0.169 0.000 0.881 201 V CB 1.639 33.289 31.823 -0.288 0.000 0.982 201 V HN 0.800 nan 8.190 nan 0.000 0.451 202 T N 0.649 115.294 114.554 0.153 0.000 2.840 202 T HA 0.783 5.132 4.350 -0.001 0.000 0.287 202 T C -0.069 174.741 174.700 0.184 0.000 0.991 202 T CA -0.169 62.087 62.100 0.261 0.000 0.964 202 T CB 1.243 70.305 68.868 0.323 0.000 0.954 202 T HN 1.843 nan 8.240 nan 0.000 0.438 203 G N 2.484 111.433 108.800 0.249 0.000 3.367 203 G HA2 0.003 3.963 3.960 -0.001 0.000 0.686 203 G HA3 0.003 3.963 3.960 -0.001 0.000 0.686 203 G C 0.153 174.950 174.900 -0.172 0.000 1.146 203 G CA -0.342 44.779 45.100 0.036 0.000 0.913 203 G HN 0.994 nan 8.290 nan 0.000 0.554 204 I N 1.648 122.115 120.570 -0.173 0.000 2.315 204 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 204 I C 2.574 178.525 176.117 -0.276 0.000 1.125 204 I CA 2.817 63.879 61.300 -0.398 0.000 1.392 204 I CB -0.093 37.832 38.000 -0.126 0.000 1.065 204 I HN 0.760 nan 8.210 nan 0.000 0.424 205 K N 1.083 121.363 120.400 -0.199 0.000 2.032 205 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 205 K C 1.993 178.523 176.600 -0.116 0.000 1.048 205 K CA 2.045 58.246 56.287 -0.142 0.000 0.927 205 K CB -0.615 31.796 32.500 -0.149 0.000 0.712 205 K HN 0.348 nan 8.250 nan 0.000 0.441 206 A N 0.158 122.889 122.820 -0.149 0.000 2.016 206 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 206 A C 2.259 179.808 177.584 -0.059 0.000 1.162 206 A CA 1.277 53.265 52.037 -0.082 0.000 0.662 206 A CB -0.702 18.246 19.000 -0.086 0.000 0.812 206 A HN 0.444 nan 8.150 nan 0.000 0.450 207 A N -0.364 122.328 122.820 -0.213 0.000 2.067 207 A HA 0.286 4.606 4.320 -0.001 0.000 0.219 207 A C 2.256 179.851 177.584 0.018 0.000 1.158 207 A CA 1.710 53.609 52.037 -0.231 0.000 0.661 207 A CB -0.512 17.892 19.000 -0.993 0.000 0.801 207 A HN 0.834 nan 8.150 nan 0.000 0.452 208 A N -0.081 122.741 122.820 0.003 0.000 1.887 208 A HA 0.101 4.420 4.320 -0.001 0.000 0.212 208 A C 1.969 179.656 177.584 0.171 0.000 1.198 208 A CA 1.640 53.765 52.037 0.148 0.000 0.628 208 A CB -0.319 18.741 19.000 0.100 0.000 0.847 208 A HN 0.366 nan 8.150 nan 0.000 0.449 209 K N -0.860 119.602 120.400 0.102 0.000 2.211 209 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 209 K C 1.562 178.222 176.600 0.100 0.000 1.047 209 K CA 1.885 58.226 56.287 0.090 0.000 0.935 209 K CB -0.650 31.885 32.500 0.059 0.000 0.728 209 K HN 0.587 nan 8.250 nan 0.000 0.452 210 Y N -0.819 119.473 120.300 -0.014 0.000 2.163 210 Y HA -0.114 4.435 4.550 -0.001 0.000 0.288 210 Y C 1.574 177.381 175.900 -0.155 0.000 1.112 210 Y CA 1.608 59.657 58.100 -0.084 0.000 1.104 210 Y CB -0.386 37.999 38.460 -0.126 0.000 1.016 210 Y HN 0.044 nan 8.280 nan 0.000 0.497 211 Y N -1.207 119.026 120.300 -0.111 0.000 2.352 211 Y HA -0.138 4.412 4.550 -0.001 0.000 0.292 211 Y C 1.332 176.783 175.900 -0.749 0.000 1.136 211 Y CA 1.901 59.663 58.100 -0.564 0.000 1.227 211 Y CB -0.189 37.785 38.460 -0.811 0.000 0.991 211 Y HN 0.173 nan 8.280 nan 0.000 0.545 212 F N -2.561 117.458 119.950 0.115 0.000 2.817 212 F HA 0.187 4.714 4.527 -0.001 0.000 0.333 212 F C 0.886 176.698 175.800 0.019 0.000 1.085 212 F CA -0.149 57.883 58.000 0.052 0.000 1.170 212 F CB 0.270 39.304 39.000 0.057 0.000 1.066 212 F HN -0.183 nan 8.300 nan 0.000 0.564 213 N N 1.562 120.344 118.700 0.137 0.000 2.741 213 N HA -0.223 4.516 4.740 -0.001 0.000 0.251 213 N C -0.569 174.996 175.510 0.091 0.000 1.112 213 N CA 0.711 53.809 53.050 0.079 0.000 0.750 213 N CB -0.871 37.643 38.487 0.044 0.000 1.119 213 N HN 0.295 nan 8.380 nan 0.000 0.561 214 K N -0.014 120.464 120.400 0.130 0.000 2.123 214 K HA 0.308 4.628 4.320 -0.001 0.000 0.248 214 K C -0.395 176.242 176.600 0.063 0.000 0.969 214 K CA -0.838 55.502 56.287 0.089 0.000 0.882 214 K CB 0.721 33.277 32.500 0.093 0.000 1.080 214 K HN 0.070 nan 8.250 nan 0.000 0.441 215 D N 1.205 121.627 120.400 0.037 0.000 2.329 215 D HA 0.081 4.721 4.640 -0.001 0.000 0.246 215 D C 1.438 177.748 176.300 0.017 0.000 1.111 215 D CA -0.169 53.844 54.000 0.022 0.000 0.941 215 D CB 0.905 41.713 40.800 0.014 0.000 1.169 215 D HN 0.332 nan 8.370 nan 0.000 0.441 216 L N 0.895 122.120 121.223 0.004 0.000 2.083 216 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 216 L C 2.329 179.197 176.870 -0.003 0.000 1.083 216 L CA 1.337 56.175 54.840 -0.004 0.000 0.752 216 L CB -0.415 41.630 42.059 -0.022 0.000 0.899 216 L HN 0.477 nan 8.230 nan 0.000 0.433 217 K N 1.070 121.469 120.400 -0.002 0.000 2.000 217 K HA -0.223 4.097 4.320 -0.001 0.000 0.218 217 K C 0.557 177.155 176.600 -0.004 0.000 1.053 217 K CA 2.064 58.350 56.287 -0.002 0.000 0.946 217 K CB -0.856 31.645 32.500 0.000 0.000 0.723 217 K HN 0.355 nan 8.250 nan 0.000 0.446 218 D N 1.510 121.909 120.400 -0.003 0.000 3.134 218 D HA 0.210 4.850 4.640 -0.001 0.000 0.248 218 D C -0.205 176.083 176.300 -0.019 0.000 1.273 218 D CA -0.437 53.558 54.000 -0.009 0.000 0.904 218 D CB -0.137 40.660 40.800 -0.004 0.000 1.089 218 D HN 0.462 nan 8.370 nan 0.000 0.478 219 L N -1.681 119.525 121.223 -0.028 0.000 2.354 219 L HA 0.665 5.005 4.340 -0.001 0.000 0.269 219 L C -0.339 176.485 176.870 -0.077 0.000 1.005 219 L CA -1.302 53.499 54.840 -0.066 0.000 0.819 219 L CB 1.556 43.582 42.059 -0.056 0.000 1.311 219 L HN -0.029 nan 8.230 nan 0.000 0.423 220 N N 2.218 120.843 118.700 -0.124 0.000 2.364 220 N HA 0.191 4.931 4.740 -0.001 0.000 0.264 220 N C 0.597 176.066 175.510 -0.068 0.000 1.263 220 N CA -0.586 52.409 53.050 -0.091 0.000 0.959 220 N CB 0.603 39.027 38.487 -0.105 0.000 1.204 220 N HN 0.873 nan 8.380 nan 0.000 0.550 221 L N -1.073 120.130 121.223 -0.033 0.000 2.005 221 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 221 L C 2.212 179.089 176.870 0.011 0.000 1.072 221 L CA 2.016 56.858 54.840 0.003 0.000 0.744 221 L CB -0.994 41.082 42.059 0.030 0.000 0.895 221 L HN 0.846 nan 8.230 nan 0.000 0.433 222 A N -0.399 122.418 122.820 -0.005 0.000 1.933 222 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 222 A C 1.978 179.563 177.584 0.002 0.000 1.175 222 A CA 1.750 53.795 52.037 0.013 0.000 0.628 222 A CB -0.486 18.508 19.000 -0.010 0.000 0.814 222 A HN 0.571 nan 8.150 nan 0.000 0.444 223 E N -0.399 119.732 120.200 -0.115 0.000 2.150 223 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 223 E C 1.967 178.586 176.600 0.031 0.000 0.985 223 E CA 1.240 57.525 56.400 -0.192 0.000 0.814 223 E CB -0.127 29.212 29.700 -0.601 0.000 0.752 223 E HN 0.751 nan 8.360 nan 0.000 0.466 224 E N 0.672 120.881 120.200 0.014 0.000 2.047 224 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 224 E C 2.152 178.798 176.600 0.076 0.000 0.987 224 E CA 0.819 57.248 56.400 0.049 0.000 0.799 224 E CB -0.110 29.609 29.700 0.031 0.000 0.752 224 E HN 0.205 nan 8.360 nan 0.000 0.449 225 A N 0.981 123.851 122.820 0.083 0.000 1.883 225 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 225 A C 2.070 179.711 177.584 0.096 0.000 1.186 225 A CA 1.675 53.765 52.037 0.088 0.000 0.624 225 A CB -0.923 18.140 19.000 0.105 0.000 0.822 225 A HN 0.453 nan 8.150 nan 0.000 0.444 226 Y N 0.257 120.573 120.300 0.025 0.000 2.114 226 Y HA -0.132 4.418 4.550 -0.001 0.000 0.284 226 Y C 1.978 177.889 175.900 0.018 0.000 1.143 226 Y CA 1.838 59.947 58.100 0.015 0.000 1.135 226 Y CB -0.251 38.242 38.460 0.054 0.000 0.980 226 Y HN 0.185 nan 8.280 nan 0.000 0.499 227 L N -0.018 121.205 121.223 -0.001 0.000 2.349 227 L HA -0.229 4.111 4.340 -0.001 0.000 0.220 227 L C 2.494 179.368 176.870 0.008 0.000 1.130 227 L CA 1.026 55.818 54.840 -0.080 0.000 0.791 227 L CB -0.749 41.338 42.059 0.046 0.000 0.918 227 L HN 0.473 nan 8.230 nan 0.000 0.444 228 A N -0.469 122.350 122.820 -0.001 0.000 1.943 228 A HA 0.068 4.388 4.320 -0.001 0.000 0.213 228 A C 2.279 179.850 177.584 -0.021 0.000 1.181 228 A CA 1.112 53.177 52.037 0.046 0.000 0.653 228 A CB -0.551 18.479 19.000 0.050 0.000 0.833 228 A HN 0.386 nan 8.150 nan 0.000 0.451 229 G N -0.559 108.163 108.800 -0.130 0.000 2.603 229 G HA2 0.110 4.070 3.960 -0.001 0.000 0.214 229 G HA3 0.110 4.070 3.960 -0.001 0.000 0.214 229 G C 1.370 176.104 174.900 -0.276 0.000 1.140 229 G CA 0.786 45.765 45.100 -0.201 0.000 0.800 229 G HN 0.386 nan 8.290 nan 0.000 0.533 230 L N 1.805 122.811 121.223 -0.361 0.000 1.990 230 L HA 0.015 4.355 4.340 -0.001 0.000 0.213 230 L C -0.142 176.695 176.870 -0.054 0.000 1.072 230 L CA 2.076 56.740 54.840 -0.294 0.000 0.755 230 L CB -0.983 40.784 42.059 -0.486 0.000 0.889 230 L HN 0.053 nan 8.230 nan 0.000 0.432 231 P HA -0.206 nan 4.420 nan 0.000 0.219 231 P C 1.460 178.731 177.300 -0.050 0.000 1.146 231 P CA 1.262 64.215 63.100 -0.246 0.000 0.808 231 P CB -0.112 31.342 31.700 -0.411 0.000 0.779 232 Q N 0.217 120.053 119.800 0.060 0.000 1.967 232 Q HA -0.146 4.193 4.340 -0.001 0.000 0.210 232 Q C 0.471 176.522 176.000 0.086 0.000 1.005 232 Q CA 2.017 57.889 55.803 0.115 0.000 0.862 232 Q CB -0.249 28.619 28.738 0.216 0.000 0.939 232 Q HN 0.177 nan 8.270 nan 0.000 0.417 233 V N -2.663 117.310 119.914 0.099 0.000 2.315 233 V HA 0.312 4.432 4.120 -0.001 0.000 0.265 233 V C -2.435 173.569 176.094 -0.150 0.000 1.019 233 V CA -1.544 60.676 62.300 -0.133 0.000 0.824 233 V CB 1.170 32.795 31.823 -0.329 0.000 1.072 233 V HN 0.095 nan 8.190 nan 0.000 0.448 234 P HA -0.103 nan 4.420 nan 0.000 0.217 234 P C 1.207 178.541 177.300 0.056 0.000 1.148 234 P CA 1.537 64.670 63.100 0.055 0.000 0.834 234 P CB 0.194 31.971 31.700 0.129 0.000 0.783 235 N N -1.363 117.342 118.700 0.008 0.000 2.300 235 N HA -0.053 4.686 4.740 -0.001 0.000 0.179 235 N C 1.158 176.594 175.510 -0.123 0.000 1.016 235 N CA 0.837 53.894 53.050 0.012 0.000 0.876 235 N CB -0.691 37.805 38.487 0.016 0.000 0.979 235 N HN 0.102 nan 8.380 nan 0.000 0.432 236 N N -0.801 117.703 118.700 -0.327 0.000 2.422 236 N HA 0.040 4.780 4.740 -0.001 0.000 0.181 236 N C 0.595 175.895 175.510 -0.350 0.000 1.080 236 N CA 0.420 53.132 53.050 -0.563 0.000 0.893 236 N CB 0.036 38.137 38.487 -0.643 0.000 0.973 236 N HN 0.462 nan 8.380 nan 0.000 0.456 237 Y N -0.556 119.734 120.300 -0.015 0.000 2.442 237 Y HA 0.217 4.767 4.550 -0.001 0.000 0.250 237 Y C 0.728 176.753 175.900 0.208 0.000 1.113 237 Y CA -0.930 57.218 58.100 0.080 0.000 1.273 237 Y CB 0.411 38.875 38.460 0.007 0.000 1.138 237 Y HN -0.085 nan 8.280 nan 0.000 0.522 238 N N 2.840 121.736 118.700 0.328 0.000 2.365 238 N HA -0.073 4.667 4.740 -0.001 0.000 0.265 238 N C 1.068 176.800 175.510 0.370 0.000 1.288 238 N CA 0.402 53.678 53.050 0.376 0.000 0.869 238 N CB 0.501 39.201 38.487 0.354 0.000 1.071 238 N HN 0.441 nan 8.380 nan 0.000 0.480 239 I N 2.687 123.425 120.570 0.280 0.000 2.179 239 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 239 I C 1.423 177.641 176.117 0.167 0.000 1.088 239 I CA 1.150 62.513 61.300 0.104 0.000 1.357 239 I CB -0.800 37.103 38.000 -0.160 0.000 1.051 239 I HN 0.490 nan 8.210 nan 0.000 0.409 240 Y N 1.547 121.964 120.300 0.196 0.000 2.348 240 Y HA -0.279 4.270 4.550 -0.001 0.000 0.285 240 Y C 2.113 178.069 175.900 0.092 0.000 1.173 240 Y CA 0.928 59.098 58.100 0.117 0.000 1.263 240 Y CB -0.276 38.251 38.460 0.112 0.000 0.974 240 Y HN 0.374 nan 8.280 nan 0.000 0.547 241 D N -2.600 117.977 120.400 0.295 0.000 2.597 241 D HA 0.044 4.684 4.640 -0.001 0.000 0.261 241 D C -0.112 176.134 176.300 -0.091 0.000 1.023 241 D CA 0.774 54.858 54.000 0.141 0.000 0.927 241 D CB 0.144 41.124 40.800 0.300 0.000 1.168 241 D HN 0.291 nan 8.370 nan 0.000 0.491 242 H N -0.124 119.032 119.070 0.143 0.000 2.569 242 H HA 0.279 4.835 4.556 -0.001 0.000 0.247 242 H C -1.983 173.422 175.328 0.127 0.000 1.346 242 H CA -1.474 54.648 56.048 0.123 0.000 1.502 242 H CB 1.569 31.404 29.762 0.122 0.000 1.512 242 H HN -0.080 nan 8.280 nan 0.000 0.502 243 P HA -0.156 nan 4.420 nan 0.000 0.217 243 P C 1.384 178.751 177.300 0.112 0.000 1.150 243 P CA 1.081 64.246 63.100 0.108 0.000 0.832 243 P CB 0.582 32.323 31.700 0.067 0.000 0.787 244 K N -0.238 120.234 120.400 0.121 0.000 2.057 244 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 244 K C 2.112 178.798 176.600 0.143 0.000 1.049 244 K CA 1.711 58.065 56.287 0.111 0.000 0.931 244 K CB -1.226 31.334 32.500 0.099 0.000 0.714 244 K HN -0.016 nan 8.250 nan 0.000 0.440 245 A N 0.508 123.451 122.820 0.206 0.000 1.898 245 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 245 A C 2.309 180.057 177.584 0.273 0.000 1.181 245 A CA 1.863 54.050 52.037 0.250 0.000 0.620 245 A CB -0.930 18.239 19.000 0.282 0.000 0.819 245 A HN 0.305 nan 8.150 nan 0.000 0.442 246 A N -0.328 122.666 122.820 0.291 0.000 2.019 246 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 246 A C 1.930 179.632 177.584 0.197 0.000 1.164 246 A CA 2.088 54.321 52.037 0.328 0.000 0.644 246 A CB -0.372 18.800 19.000 0.286 0.000 0.805 246 A HN 0.627 nan 8.150 nan 0.000 0.449 247 E N 0.147 120.414 120.200 0.112 0.000 2.170 247 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 247 E C 1.276 177.925 176.600 0.081 0.000 0.981 247 E CA 1.192 57.635 56.400 0.072 0.000 0.830 247 E CB -0.135 29.591 29.700 0.044 0.000 0.775 247 E HN 0.490 nan 8.360 nan 0.000 0.470 248 D N 0.021 120.472 120.400 0.085 0.000 2.117 248 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 248 D C 1.950 178.270 176.300 0.033 0.000 0.982 248 D CA 0.879 54.919 54.000 0.066 0.000 0.828 248 D CB -0.121 40.726 40.800 0.079 0.000 0.967 248 D HN 0.040 nan 8.370 nan 0.000 0.464 249 R N 1.791 122.279 120.500 -0.020 0.000 2.070 249 R HA -0.114 4.226 4.340 -0.001 0.000 0.233 249 R C 1.952 178.216 176.300 -0.059 0.000 1.137 249 R CA 1.408 57.391 56.100 -0.196 0.000 0.945 249 R CB -0.456 29.479 30.300 -0.608 0.000 0.845 249 R HN -0.076 nan 8.270 nan 0.000 0.430 250 K N 0.216 120.661 120.400 0.075 0.000 2.103 250 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 250 K C 1.218 177.893 176.600 0.124 0.000 1.048 250 K CA 1.803 58.175 56.287 0.142 0.000 0.930 250 K CB -0.264 32.365 32.500 0.214 0.000 0.716 250 K HN 0.194 nan 8.250 nan 0.000 0.444 251 N N 0.127 118.898 118.700 0.117 0.000 2.270 251 N HA -0.059 4.680 4.740 -0.001 0.000 0.181 251 N C 1.567 177.197 175.510 0.200 0.000 1.016 251 N CA 1.368 54.518 53.050 0.167 0.000 0.870 251 N CB -0.426 38.140 38.487 0.132 0.000 0.979 251 N HN 0.220 nan 8.380 nan 0.000 0.431 252 T N 0.554 115.179 114.554 0.120 0.000 2.674 252 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 252 T C 2.133 176.923 174.700 0.150 0.000 1.039 252 T CA 0.989 63.162 62.100 0.122 0.000 1.150 252 T CB -0.448 68.442 68.868 0.037 0.000 0.864 252 T HN -0.063 nan 8.240 nan 0.000 0.427 253 V N 1.761 121.724 119.914 0.082 0.000 2.252 253 V HA -0.202 3.917 4.120 -0.001 0.000 0.249 253 V C 2.555 178.694 176.094 0.076 0.000 1.056 253 V CA 1.681 64.019 62.300 0.064 0.000 1.022 253 V CB -0.819 31.026 31.823 0.037 0.000 0.641 253 V HN 0.426 nan 8.190 nan 0.000 0.445 254 L N -1.294 120.010 121.223 0.136 0.000 2.013 254 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 254 L C 2.471 179.303 176.870 -0.063 0.000 1.073 254 L CA 2.497 57.429 54.840 0.154 0.000 0.753 254 L CB -0.717 41.576 42.059 0.389 0.000 0.890 254 L HN 0.497 nan 8.230 nan 0.000 0.432 255 Y N 0.485 120.751 120.300 -0.057 0.000 2.097 255 Y HA -0.294 4.256 4.550 -0.001 0.000 0.282 255 Y C 2.436 178.161 175.900 -0.291 0.000 1.152 255 Y CA 1.644 59.569 58.100 -0.292 0.000 1.136 255 Y CB -0.238 38.203 38.460 -0.033 0.000 0.975 255 Y HN -0.018 nan 8.280 nan 0.000 0.498 256 L N -0.184 120.897 121.223 -0.236 0.000 2.013 256 L HA -0.341 3.998 4.340 -0.001 0.000 0.212 256 L C 2.675 179.383 176.870 -0.270 0.000 1.073 256 L CA 2.079 56.754 54.840 -0.274 0.000 0.753 256 L CB -0.628 41.437 42.059 0.011 0.000 0.890 256 L HN 0.430 nan 8.230 nan 0.000 0.432 257 M N -1.285 118.215 119.600 -0.166 0.000 2.108 257 M HA -0.270 4.210 4.480 -0.001 0.000 0.261 257 M C 2.343 178.519 176.300 -0.207 0.000 1.066 257 M CA 1.822 57.054 55.300 -0.113 0.000 1.107 257 M CB -0.553 32.016 32.600 -0.051 0.000 1.356 257 M HN 0.316 nan 8.290 nan 0.000 0.406 258 H N -0.688 118.063 119.070 -0.531 0.000 2.395 258 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 258 H C 1.777 176.811 175.328 -0.489 0.000 1.070 258 H CA 1.866 57.562 56.048 -0.586 0.000 1.356 258 H CB -0.293 28.775 29.762 -1.156 0.000 1.401 258 H HN 0.425 nan 8.280 nan 0.000 0.524 259 Y N 0.144 119.893 120.300 -0.918 0.000 2.293 259 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 259 Y C 1.317 176.840 175.900 -0.629 0.000 1.137 259 Y CA 1.514 59.074 58.100 -0.901 0.000 1.202 259 Y CB -0.275 37.498 38.460 -1.146 0.000 0.990 259 Y HN 0.347 nan 8.280 nan 0.000 0.537 260 H N 2.681 121.433 119.070 -0.530 0.000 2.555 260 H HA 0.134 4.689 4.556 -0.001 0.000 0.283 260 H C 0.325 175.443 175.328 -0.350 0.000 1.037 260 H CA 0.515 56.279 56.048 -0.474 0.000 1.169 260 H CB -0.340 29.253 29.762 -0.282 0.000 1.375 260 H HN 0.375 nan 8.280 nan 0.000 0.582 261 K N 0.406 120.625 120.400 -0.301 0.000 3.003 261 K HA -0.265 4.055 4.320 -0.001 0.000 0.257 261 K C 0.681 177.220 176.600 -0.102 0.000 0.958 261 K CA 0.515 56.672 56.287 -0.216 0.000 0.707 261 K CB -1.398 30.982 32.500 -0.199 0.000 1.279 261 K HN 0.352 nan 8.250 nan 0.000 0.479 262 R N 0.500 120.955 120.500 -0.075 0.000 2.276 262 R HA 0.184 4.524 4.340 -0.001 0.000 0.196 262 R C 1.256 177.555 176.300 -0.001 0.000 0.961 262 R CA 0.924 57.006 56.100 -0.029 0.000 1.024 262 R CB -0.017 30.273 30.300 -0.016 0.000 0.940 262 R HN 0.596 nan 8.270 nan 0.000 0.480 263 I N -2.636 117.941 120.570 0.011 0.000 2.802 263 I HA 0.331 4.500 4.170 -0.001 0.000 0.298 263 I C 0.163 176.355 176.117 0.125 0.000 1.176 263 I CA -1.128 60.210 61.300 0.064 0.000 1.025 263 I CB 2.071 40.119 38.000 0.080 0.000 1.243 263 I HN -0.177 nan 8.210 nan 0.000 0.424 264 T N -0.238 114.391 114.554 0.125 0.000 2.680 264 T HA 0.091 4.440 4.350 -0.001 0.000 0.314 264 T C 0.558 175.400 174.700 0.238 0.000 1.045 264 T CA 0.537 62.728 62.100 0.152 0.000 1.025 264 T CB 0.592 69.520 68.868 0.100 0.000 1.000 264 T HN 0.722 nan 8.240 nan 0.000 0.535 265 D N -0.491 120.048 120.400 0.232 0.000 2.178 265 D HA -0.015 4.625 4.640 -0.001 0.000 0.202 265 D C 1.995 178.363 176.300 0.113 0.000 0.974 265 D CA 1.084 55.200 54.000 0.193 0.000 0.841 265 D CB -0.054 40.866 40.800 0.201 0.000 0.953 265 D HN 0.648 nan 8.370 nan 0.000 0.478 266 K N 0.545 121.002 120.400 0.096 0.000 1.980 266 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 266 K C 2.091 178.729 176.600 0.064 0.000 1.043 266 K CA 0.934 57.254 56.287 0.053 0.000 0.938 266 K CB -0.006 32.519 32.500 0.040 0.000 0.724 266 K HN 0.172 nan 8.250 nan 0.000 0.438 267 Q N -0.515 119.339 119.800 0.091 0.000 2.297 267 Q HA -0.208 4.131 4.340 -0.001 0.000 0.208 267 Q C 1.847 177.942 176.000 0.158 0.000 0.981 267 Q CA 1.268 57.128 55.803 0.095 0.000 0.876 267 Q CB -0.478 28.311 28.738 0.086 0.000 0.921 267 Q HN 0.440 nan 8.270 nan 0.000 0.446 268 W N 2.532 123.806 121.300 -0.043 0.000 2.353 268 W HA -0.132 4.528 4.660 -0.001 0.000 0.319 268 W C 1.965 178.444 176.519 -0.065 0.000 1.207 268 W CA 1.648 58.952 57.345 -0.069 0.000 1.291 268 W CB -0.492 28.848 29.460 -0.200 0.000 1.159 268 W HN 0.245 nan 8.180 nan 0.000 0.478 269 E N -0.264 119.847 120.200 -0.148 0.000 2.118 269 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 269 E C 1.810 178.314 176.600 -0.161 0.000 0.992 269 E CA 1.757 57.976 56.400 -0.302 0.000 0.804 269 E CB -0.245 29.323 29.700 -0.221 0.000 0.741 269 E HN 0.112 nan 8.360 nan 0.000 0.458 270 D N -0.168 120.194 120.400 -0.063 0.000 2.097 270 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 270 D C 1.772 178.055 176.300 -0.028 0.000 0.989 270 D CA 1.387 55.366 54.000 -0.036 0.000 0.827 270 D CB -0.245 40.553 40.800 -0.005 0.000 0.966 270 D HN 0.273 nan 8.370 nan 0.000 0.456 271 A N 1.269 124.094 122.820 0.007 0.000 1.930 271 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 271 A C 1.641 179.228 177.584 0.004 0.000 1.175 271 A CA 1.197 53.252 52.037 0.029 0.000 0.627 271 A CB -0.417 18.643 19.000 0.100 0.000 0.815 271 A HN 0.334 nan 8.150 nan 0.000 0.443 272 K N -0.802 119.570 120.400 -0.046 0.000 2.630 272 K HA 0.121 4.441 4.320 -0.001 0.000 0.204 272 K C 0.358 176.909 176.600 -0.082 0.000 1.024 272 K CA 0.291 56.535 56.287 -0.072 0.000 1.157 272 K CB 0.195 32.594 32.500 -0.169 0.000 0.899 272 K HN 0.115 nan 8.250 nan 0.000 0.501 273 K N 0.699 121.060 120.400 -0.064 0.000 2.391 273 K HA 0.254 4.574 4.320 -0.001 0.000 0.197 273 K C 0.637 177.213 176.600 -0.040 0.000 1.087 273 K CA -0.065 56.188 56.287 -0.057 0.000 1.012 273 K CB 0.560 33.024 32.500 -0.060 0.000 0.925 273 K HN 0.173 nan 8.250 nan 0.000 0.547 274 I N 2.905 123.454 120.570 -0.035 0.000 2.648 274 I HA -0.081 4.089 4.170 -0.001 0.000 0.284 274 I C 0.408 176.504 176.117 -0.034 0.000 1.153 274 I CA -0.195 61.083 61.300 -0.036 0.000 1.426 274 I CB 0.237 38.212 38.000 -0.042 0.000 1.381 274 I HN -0.016 nan 8.210 nan 0.000 0.571 275 D N 5.437 125.817 120.400 -0.034 0.000 2.339 275 D HA 0.051 4.690 4.640 -0.001 0.000 0.256 275 D C 0.588 176.867 176.300 -0.036 0.000 1.214 275 D CA -0.325 53.659 54.000 -0.026 0.000 0.877 275 D CB 1.115 41.905 40.800 -0.016 0.000 1.111 275 D HN 0.342 nan 8.370 nan 0.000 0.478 276 L N 4.947 126.151 121.223 -0.033 0.000 2.056 276 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 276 L C 1.848 178.734 176.870 0.026 0.000 1.078 276 L CA 1.811 56.626 54.840 -0.042 0.000 0.749 276 L CB -0.525 41.494 42.059 -0.066 0.000 0.901 276 L HN 0.471 nan 8.230 nan 0.000 0.433 277 K N -0.866 119.548 120.400 0.024 0.000 2.283 277 K HA -0.074 4.245 4.320 -0.001 0.000 0.202 277 K C 2.014 178.665 176.600 0.086 0.000 1.048 277 K CA 0.724 57.048 56.287 0.062 0.000 0.948 277 K CB -0.189 32.330 32.500 0.032 0.000 0.742 277 K HN 0.480 nan 8.250 nan 0.000 0.458 278 A N 2.357 125.205 122.820 0.046 0.000 1.883 278 A HA -0.267 4.052 4.320 -0.001 0.000 0.222 278 A C 1.419 179.044 177.584 0.068 0.000 1.339 278 A CA 2.308 54.365 52.037 0.033 0.000 0.692 278 A CB -0.625 18.371 19.000 -0.007 0.000 0.845 278 A HN 0.348 nan 8.150 nan 0.000 0.467 279 N N -0.328 118.432 118.700 0.100 0.000 2.313 279 N HA 0.153 4.892 4.740 -0.001 0.000 0.207 279 N C -0.137 175.564 175.510 0.318 0.000 1.141 279 N CA -0.188 52.958 53.050 0.160 0.000 0.830 279 N CB -0.029 38.514 38.487 0.093 0.000 1.008 279 N HN 0.416 nan 8.380 nan 0.000 0.481 280 L N 1.968 123.362 121.223 0.285 0.000 2.600 280 L HA 0.102 4.442 4.340 -0.001 0.000 0.278 280 L C 0.037 176.957 176.870 0.084 0.000 1.139 280 L CA -0.232 54.711 54.840 0.172 0.000 0.933 280 L CB -0.138 41.980 42.059 0.098 0.000 1.266 280 L HN -0.166 nan 8.230 nan 0.000 0.471 281 V N 5.706 125.632 119.914 0.020 0.000 2.678 281 V HA -0.160 3.959 4.120 -0.001 0.000 0.304 281 V C 0.809 176.918 176.094 0.025 0.000 1.086 281 V CA 0.425 62.715 62.300 -0.017 0.000 1.246 281 V CB -0.443 31.300 31.823 -0.134 0.000 0.861 281 V HN 0.803 nan 8.190 nan 0.000 0.491 282 N N 5.914 124.610 118.700 -0.007 0.000 2.411 282 N HA 0.413 5.153 4.740 -0.001 0.000 0.259 282 N C -0.187 175.256 175.510 -0.111 0.000 1.103 282 N CA -0.023 53.014 53.050 -0.023 0.000 0.954 282 N CB 0.662 39.138 38.487 -0.018 0.000 1.085 282 N HN 0.617 nan 8.380 nan 0.000 0.485 283 R N -0.282 120.093 120.500 -0.208 0.000 2.808 283 R HA 0.516 4.856 4.340 -0.001 0.000 0.272 283 R C -0.174 175.941 176.300 -0.309 0.000 0.995 283 R CA -0.915 55.001 56.100 -0.306 0.000 0.917 283 R CB 1.488 31.500 30.300 -0.481 0.000 1.217 283 R HN 0.492 nan 8.270 nan 0.000 0.471 284 T N -2.385 112.031 114.554 -0.230 0.000 2.948 284 T HA 0.357 4.707 4.350 -0.001 0.000 0.285 284 T C -2.020 172.566 174.700 -0.190 0.000 1.019 284 T CA -2.230 59.761 62.100 -0.183 0.000 1.013 284 T CB 1.750 70.549 68.868 -0.114 0.000 1.117 284 T HN 0.168 nan 8.240 nan 0.000 0.533 285 P HA -0.117 nan 4.420 nan 0.000 0.219 285 P C 1.259 178.506 177.300 -0.088 0.000 1.144 285 P CA 1.138 64.175 63.100 -0.105 0.000 0.806 285 P CB 0.110 31.771 31.700 -0.066 0.000 0.771 286 E N -0.270 119.876 120.200 -0.090 0.000 2.028 286 E HA -0.175 4.174 4.350 -0.001 0.000 0.190 286 E C 1.845 178.403 176.600 -0.070 0.000 0.984 286 E CA 1.154 57.509 56.400 -0.075 0.000 0.800 286 E CB -0.328 29.329 29.700 -0.071 0.000 0.758 286 E HN 0.375 nan 8.360 nan 0.000 0.448 287 E N 0.666 120.813 120.200 -0.089 0.000 2.204 287 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 287 E C 1.945 178.514 176.600 -0.051 0.000 0.989 287 E CA 0.475 56.829 56.400 -0.077 0.000 0.824 287 E CB -0.054 29.582 29.700 -0.107 0.000 0.756 287 E HN 0.072 nan 8.360 nan 0.000 0.477 288 R N 0.394 120.846 120.500 -0.079 0.000 2.159 288 R HA -0.078 4.261 4.340 -0.001 0.000 0.237 288 R C 0.711 177.038 176.300 0.045 0.000 1.131 288 R CA 0.804 56.900 56.100 -0.007 0.000 0.982 288 R CB -0.114 30.147 30.300 -0.064 0.000 0.868 288 R HN 0.197 nan 8.270 nan 0.000 0.453 289 Q N -0.457 119.349 119.800 0.010 0.000 2.214 289 Q HA 0.138 4.477 4.340 -0.001 0.000 0.251 289 Q C 0.574 176.582 176.000 0.014 0.000 0.936 289 Q CA -0.338 55.474 55.803 0.016 0.000 0.894 289 Q CB 1.223 29.959 28.738 -0.003 0.000 1.252 289 Q HN -0.125 nan 8.270 nan 0.000 0.448 290 N N 1.940 120.652 118.700 0.020 0.000 2.192 290 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 290 N C -0.013 175.498 175.510 0.002 0.000 1.013 290 N CA 1.079 54.139 53.050 0.018 0.000 0.863 290 N CB -0.284 38.214 38.487 0.019 0.000 0.990 290 N HN 0.700 nan 8.380 nan 0.000 0.430 291 I N 1.095 121.660 120.570 -0.009 0.000 6.572 291 I HA -0.363 3.806 4.170 -0.001 0.000 0.126 291 I C 0.492 176.602 176.117 -0.012 0.000 1.771 291 I CA 0.243 61.531 61.300 -0.019 0.000 2.241 291 I CB -1.744 36.239 38.000 -0.028 0.000 3.401 291 I HN 0.247 nan 8.210 nan 0.000 0.227 292 D N 1.757 122.155 120.400 -0.004 0.000 2.454 292 D HA -0.268 4.372 4.640 -0.001 0.000 0.229 292 D C 1.777 178.075 176.300 -0.004 0.000 1.176 292 D CA 2.804 56.804 54.000 -0.000 0.000 1.003 292 D CB -0.524 40.278 40.800 0.003 0.000 1.467 292 D HN 0.619 nan 8.370 nan 0.000 0.537 293 T N -5.793 108.759 114.554 -0.003 0.000 2.964 293 T HA 0.150 4.500 4.350 -0.001 0.000 0.249 293 T C 0.844 175.540 174.700 -0.007 0.000 1.000 293 T CA 0.394 62.491 62.100 -0.005 0.000 0.992 293 T CB -0.506 68.362 68.868 -0.001 0.000 1.087 293 T HN 0.443 nan 8.240 nan 0.000 0.489 294 N N 0.325 119.022 118.700 -0.006 0.000 2.753 294 N HA -0.194 4.546 4.740 -0.001 0.000 0.251 294 N C -0.179 175.329 175.510 -0.003 0.000 1.097 294 N CA 0.639 53.684 53.050 -0.009 0.000 0.786 294 N CB -0.668 37.806 38.487 -0.022 0.000 1.137 294 N HN 0.588 nan 8.380 nan 0.000 0.566 295 Q N 0.611 120.414 119.800 0.004 0.000 2.199 295 Q HA 0.313 4.652 4.340 -0.001 0.000 0.232 295 Q C -0.357 175.657 176.000 0.024 0.000 0.969 295 Q CA 0.249 56.055 55.803 0.005 0.000 0.925 295 Q CB 0.783 29.523 28.738 0.003 0.000 1.198 295 Q HN 0.227 nan 8.270 nan 0.000 0.494 296 D N 0.292 120.702 120.400 0.015 0.000 2.716 296 D HA -0.147 4.493 4.640 -0.001 0.000 0.239 296 D C 0.120 176.417 176.300 -0.006 0.000 1.125 296 D CA 1.157 55.178 54.000 0.034 0.000 0.681 296 D CB -1.375 39.524 40.800 0.166 0.000 1.070 296 D HN 0.573 nan 8.370 nan 0.000 0.432 297 S N -0.497 115.171 115.700 -0.053 0.000 2.453 297 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 297 S C 1.600 176.159 174.600 -0.069 0.000 1.005 297 S CA 0.874 59.057 58.200 -0.028 0.000 0.949 297 S CB 0.059 63.245 63.200 -0.023 0.000 0.774 297 S HN 0.500 nan 8.310 nan 0.000 0.510 298 E N 0.808 120.860 120.200 -0.246 0.000 2.463 298 E HA -0.174 4.175 4.350 -0.001 0.000 0.201 298 E C 0.669 177.079 176.600 -0.316 0.000 1.045 298 E CA 0.824 57.030 56.400 -0.324 0.000 0.872 298 E CB -0.620 28.793 29.700 -0.477 0.000 0.797 298 E HN 0.857 nan 8.360 nan 0.000 0.538 299 Y N 0.205 120.535 120.300 0.049 0.000 2.442 299 Y HA 0.199 4.749 4.550 -0.001 0.000 0.250 299 Y C 1.740 177.732 175.900 0.153 0.000 1.113 299 Y CA -0.226 57.919 58.100 0.074 0.000 1.273 299 Y CB 0.158 38.631 38.460 0.021 0.000 1.138 299 Y HN -0.017 nan 8.280 nan 0.000 0.522 300 N N 0.547 119.409 118.700 0.270 0.000 2.049 300 N HA -0.232 4.508 4.740 -0.001 0.000 0.198 300 N C 1.824 177.594 175.510 0.434 0.000 1.030 300 N CA 2.425 55.657 53.050 0.303 0.000 0.870 300 N CB -0.352 38.293 38.487 0.263 0.000 1.045 300 N HN 0.153 nan 8.380 nan 0.000 0.434 301 S N -0.802 115.140 115.700 0.404 0.000 2.368 301 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 301 S C 1.772 176.480 174.600 0.180 0.000 1.030 301 S CA 0.793 59.083 58.200 0.150 0.000 0.999 301 S CB -0.572 62.532 63.200 -0.159 0.000 0.844 301 S HN 0.393 nan 8.310 nan 0.000 0.459 302 Y N 2.313 122.686 120.300 0.122 0.000 2.163 302 Y HA -0.152 4.398 4.550 -0.001 0.000 0.288 302 Y C 2.430 178.425 175.900 0.158 0.000 1.136 302 Y CA 1.054 59.219 58.100 0.109 0.000 1.147 302 Y CB -0.544 37.973 38.460 0.095 0.000 0.987 302 Y HN 0.007 nan 8.280 nan 0.000 0.509 303 V N 1.157 121.276 119.914 0.342 0.000 2.255 303 V HA -0.402 3.718 4.120 -0.001 0.000 0.247 303 V C 2.446 178.636 176.094 0.160 0.000 1.051 303 V CA 2.278 64.708 62.300 0.217 0.000 1.018 303 V CB -0.967 30.964 31.823 0.179 0.000 0.641 303 V HN 0.587 nan 8.190 nan 0.000 0.445 304 N N -0.246 118.581 118.700 0.213 0.000 2.132 304 N HA -0.265 4.474 4.740 -0.001 0.000 0.191 304 N C 1.921 177.499 175.510 0.113 0.000 1.015 304 N CA 2.242 55.410 53.050 0.196 0.000 0.864 304 N CB -0.296 38.419 38.487 0.379 0.000 1.006 304 N HN 0.504 nan 8.380 nan 0.000 0.430 305 F N 1.177 121.092 119.950 -0.059 0.000 2.128 305 F HA -0.037 4.489 4.527 -0.001 0.000 0.295 305 F C 2.413 178.115 175.800 -0.163 0.000 1.100 305 F CA 0.774 58.682 58.000 -0.153 0.000 1.260 305 F CB -0.439 38.380 39.000 -0.302 0.000 1.009 305 F HN -0.169 nan 8.300 nan 0.000 0.476 306 V N 0.796 120.749 119.914 0.064 0.000 2.287 306 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 306 V C 2.352 178.396 176.094 -0.083 0.000 1.053 306 V CA 2.219 64.516 62.300 -0.004 0.000 1.027 306 V CB -0.619 31.233 31.823 0.048 0.000 0.646 306 V HN 0.274 nan 8.190 nan 0.000 0.447 307 K N -0.407 119.958 120.400 -0.057 0.000 2.113 307 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 307 K C 2.485 179.017 176.600 -0.114 0.000 1.047 307 K CA 1.773 58.013 56.287 -0.077 0.000 0.928 307 K CB -0.334 32.145 32.500 -0.035 0.000 0.716 307 K HN 0.405 nan 8.250 nan 0.000 0.446 308 S N 0.803 116.407 115.700 -0.160 0.000 2.357 308 S HA -0.167 4.303 4.470 -0.001 0.000 0.221 308 S C 1.967 176.451 174.600 -0.193 0.000 1.031 308 S CA 1.284 59.370 58.200 -0.191 0.000 0.982 308 S CB -0.050 62.983 63.200 -0.280 0.000 0.853 308 S HN 0.391 nan 8.310 nan 0.000 0.458 309 E N 0.126 120.169 120.200 -0.262 0.000 2.274 309 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 309 E C 2.044 178.620 176.600 -0.040 0.000 0.996 309 E CA 0.742 57.046 56.400 -0.161 0.000 0.840 309 E CB -0.219 29.375 29.700 -0.177 0.000 0.772 309 E HN 0.474 nan 8.360 nan 0.000 0.491 310 L N 0.550 121.717 121.223 -0.093 0.000 2.083 310 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 310 L C 1.979 178.864 176.870 0.025 0.000 1.083 310 L CA 1.517 56.308 54.840 -0.082 0.000 0.752 310 L CB -0.113 41.816 42.059 -0.215 0.000 0.899 310 L HN 0.225 nan 8.230 nan 0.000 0.433 311 M N -0.877 118.714 119.600 -0.014 0.000 2.561 311 M HA 0.061 4.541 4.480 -0.001 0.000 0.238 311 M C 1.162 177.550 176.300 0.147 0.000 1.131 311 M CA 0.406 55.745 55.300 0.065 0.000 1.046 311 M CB -1.050 31.550 32.600 0.001 0.000 1.532 311 M HN 0.273 nan 8.290 nan 0.000 0.497 312 N N 1.119 119.907 118.700 0.146 0.000 2.463 312 N HA -0.007 4.733 4.740 -0.001 0.000 0.181 312 N C 0.561 176.171 175.510 0.166 0.000 1.078 312 N CA 0.179 53.308 53.050 0.131 0.000 0.902 312 N CB -0.036 38.507 38.487 0.094 0.000 0.970 312 N HN 0.434 nan 8.380 nan 0.000 0.451 313 N N 1.563 120.422 118.700 0.265 0.000 2.513 313 N HA -0.001 4.739 4.740 -0.001 0.000 0.268 313 N C 0.599 176.147 175.510 0.063 0.000 1.180 313 N CA 0.029 53.156 53.050 0.129 0.000 0.948 313 N CB 0.821 39.311 38.487 0.005 0.000 1.083 313 N HN 0.014 nan 8.380 nan 0.000 0.455 314 K N 2.350 122.736 120.400 -0.024 0.000 2.228 314 K HA -0.211 4.108 4.320 -0.001 0.000 0.205 314 K C 1.669 178.211 176.600 -0.097 0.000 1.045 314 K CA 1.491 57.753 56.287 -0.041 0.000 0.931 314 K CB -0.103 32.364 32.500 -0.055 0.000 0.727 314 K HN 0.604 nan 8.250 nan 0.000 0.458 315 A N 0.545 123.238 122.820 -0.212 0.000 2.019 315 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 315 A C 1.160 178.390 177.584 -0.591 0.000 1.164 315 A CA 1.068 52.825 52.037 -0.466 0.000 0.644 315 A CB -0.236 18.325 19.000 -0.732 0.000 0.805 315 A HN 0.274 nan 8.150 nan 0.000 0.449 316 F N -1.319 118.626 119.950 -0.008 0.000 2.850 316 F HA 0.335 4.862 4.527 -0.000 0.000 0.329 316 F C 1.401 177.201 175.800 0.001 0.000 1.182 316 F CA -0.388 57.614 58.000 0.003 0.000 1.270 316 F CB 0.470 39.485 39.000 0.024 0.000 0.979 316 F HN 0.002 nan 8.300 nan 0.000 0.506 317 K N 0.335 120.792 120.400 0.096 0.000 2.062 317 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 317 K C 1.138 177.768 176.600 0.050 0.000 1.051 317 K CA 1.310 57.637 56.287 0.068 0.000 0.941 317 K CB 0.120 32.638 32.500 0.030 0.000 0.719 317 K HN 0.094 nan 8.250 nan 0.000 0.440 318 D N 0.618 121.038 120.400 0.034 0.000 2.323 318 D HA -0.020 4.620 4.640 -0.001 0.000 0.209 318 D C 0.302 176.623 176.300 0.035 0.000 0.973 318 D CA 0.571 54.584 54.000 0.021 0.000 0.874 318 D CB 0.212 41.015 40.800 0.006 0.000 0.930 318 D HN 0.136 nan 8.370 nan 0.000 0.521 319 E N 1.123 121.369 120.200 0.075 0.000 2.376 319 E HA 0.227 4.576 4.350 -0.001 0.000 0.254 319 E C 0.238 176.872 176.600 0.057 0.000 1.213 319 E CA -0.115 56.338 56.400 0.089 0.000 0.945 319 E CB 0.589 30.418 29.700 0.215 0.000 1.057 319 E HN 0.211 nan 8.360 nan 0.000 0.479 320 N N -0.729 117.977 118.700 0.010 0.000 2.264 320 N HA 0.117 4.856 4.740 -0.001 0.000 0.288 320 N C 0.077 175.543 175.510 -0.074 0.000 1.094 320 N CA -0.641 52.402 53.050 -0.011 0.000 0.817 320 N CB 0.951 39.450 38.487 0.020 0.000 1.604 320 N HN 0.304 nan 8.380 nan 0.000 0.473 321 L N 1.654 122.846 121.223 -0.052 0.000 2.043 321 L HA 0.060 4.399 4.340 -0.001 0.000 0.212 321 L C 2.046 178.857 176.870 -0.098 0.000 1.075 321 L CA 2.533 57.322 54.840 -0.085 0.000 0.752 321 L CB -0.961 41.067 42.059 -0.052 0.000 0.891 321 L HN 0.909 nan 8.230 nan 0.000 0.432 322 G N -0.797 107.976 108.800 -0.045 0.000 2.513 322 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.219 322 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.219 322 G C 1.556 176.300 174.900 -0.259 0.000 1.160 322 G CA 1.087 46.190 45.100 0.005 0.000 0.767 322 G HN 0.592 nan 8.290 nan 0.000 0.571 323 N N 0.026 118.313 118.700 -0.688 0.000 2.135 323 N HA -0.098 4.641 4.740 -0.001 0.000 0.186 323 N C 2.377 177.714 175.510 -0.288 0.000 1.027 323 N CA 1.344 53.961 53.050 -0.722 0.000 0.849 323 N CB -0.028 37.937 38.487 -0.869 0.000 1.002 323 N HN 0.177 nan 8.380 nan 0.000 0.425 324 V N 1.947 121.735 119.914 -0.210 0.000 2.469 324 V HA -0.207 3.912 4.120 -0.001 0.000 0.251 324 V C 2.293 178.316 176.094 -0.119 0.000 1.064 324 V CA 1.237 63.461 62.300 -0.127 0.000 1.066 324 V CB -0.481 31.229 31.823 -0.188 0.000 0.667 324 V HN 0.348 nan 8.190 nan 0.000 0.461 325 L N -0.720 120.431 121.223 -0.120 0.000 2.395 325 L HA -0.044 4.295 4.340 -0.001 0.000 0.218 325 L C 2.273 179.115 176.870 -0.047 0.000 1.130 325 L CA 0.959 55.752 54.840 -0.079 0.000 0.826 325 L CB -0.280 41.742 42.059 -0.063 0.000 0.941 325 L HN 0.386 nan 8.230 nan 0.000 0.451 326 Q N -0.922 118.847 119.800 -0.052 0.000 2.282 326 Q HA 0.055 4.394 4.340 -0.001 0.000 0.206 326 Q C 1.232 177.220 176.000 -0.019 0.000 0.878 326 Q CA 0.225 56.014 55.803 -0.023 0.000 0.944 326 Q CB 0.532 29.268 28.738 -0.004 0.000 1.100 326 Q HN 0.399 nan 8.270 nan 0.000 0.509 327 S N -0.369 115.316 115.700 -0.025 0.000 2.677 327 S HA 0.288 4.758 4.470 -0.001 0.000 0.246 327 S C 1.071 175.679 174.600 0.014 0.000 1.005 327 S CA -0.012 58.186 58.200 -0.004 0.000 1.062 327 S CB 0.048 63.247 63.200 -0.001 0.000 0.778 327 S HN 0.407 nan 8.310 nan 0.000 0.461 328 G N 2.669 111.476 108.800 0.012 0.000 2.395 328 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.300 328 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.300 328 G C 0.078 175.006 174.900 0.046 0.000 0.998 328 G CA 0.632 45.748 45.100 0.026 0.000 1.046 328 G HN 0.992 nan 8.290 nan 0.000 0.513 329 I N -3.453 117.146 120.570 0.049 0.000 2.834 329 I HA 0.747 4.917 4.170 -0.001 0.000 0.305 329 I C 0.156 176.327 176.117 0.090 0.000 1.008 329 I CA -1.031 60.317 61.300 0.080 0.000 1.273 329 I CB 1.229 39.286 38.000 0.096 0.000 1.432 329 I HN -0.037 nan 8.210 nan 0.000 0.557 330 K N 5.273 125.749 120.400 0.127 0.000 2.358 330 K HA 0.592 4.911 4.320 -0.001 0.000 0.260 330 K C -1.078 175.586 176.600 0.107 0.000 0.956 330 K CA -0.506 55.853 56.287 0.120 0.000 0.834 330 K CB 2.161 34.726 32.500 0.108 0.000 1.102 330 K HN 0.541 nan 8.250 nan 0.000 0.431 331 I N 3.715 124.299 120.570 0.023 0.000 2.336 331 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 331 I C -0.832 175.245 176.117 -0.066 0.000 0.991 331 I CA -0.939 60.386 61.300 0.042 0.000 1.227 331 I CB 0.612 38.618 38.000 0.010 0.000 1.366 331 I HN 0.432 nan 8.210 nan 0.000 0.466 332 Y N 4.057 124.411 120.300 0.089 0.000 2.328 332 Y HA 0.413 4.962 4.550 -0.001 0.000 0.337 332 Y C 0.826 176.775 175.900 0.083 0.000 0.966 332 Y CA -0.684 57.471 58.100 0.092 0.000 1.136 332 Y CB 1.866 40.340 38.460 0.024 0.000 1.170 332 Y HN 0.569 nan 8.280 nan 0.000 0.470 333 T N -2.066 112.607 114.554 0.199 0.000 2.927 333 T HA 0.366 4.716 4.350 -0.001 0.000 0.286 333 T C 0.277 175.066 174.700 0.149 0.000 1.040 333 T CA -0.985 61.224 62.100 0.182 0.000 1.010 333 T CB 1.166 70.182 68.868 0.246 0.000 1.177 333 T HN 0.590 nan 8.240 nan 0.000 0.546 334 N N -0.236 118.554 118.700 0.150 0.000 2.322 334 N HA 0.175 4.915 4.740 -0.001 0.000 0.194 334 N C 0.571 176.106 175.510 0.041 0.000 1.126 334 N CA -0.259 52.845 53.050 0.091 0.000 0.845 334 N CB -0.018 38.497 38.487 0.048 0.000 0.976 334 N HN 0.529 nan 8.380 nan 0.000 0.475 335 M N 1.573 121.149 119.600 -0.040 0.000 2.260 335 M HA -0.056 4.424 4.480 -0.001 0.000 0.348 335 M C -0.510 175.688 176.300 -0.171 0.000 1.342 335 M CA 0.722 55.832 55.300 -0.315 0.000 1.040 335 M CB 0.438 32.490 32.600 -0.913 0.000 1.810 335 M HN 0.045 nan 8.290 nan 0.000 0.453 336 D N 5.311 125.637 120.400 -0.123 0.000 2.347 336 D HA 0.084 4.723 4.640 -0.001 0.000 0.235 336 D C 0.655 176.917 176.300 -0.064 0.000 1.149 336 D CA 0.010 53.976 54.000 -0.056 0.000 0.850 336 D CB 1.044 41.836 40.800 -0.013 0.000 1.061 336 D HN 0.703 nan 8.370 nan 0.000 0.487 337 K N 3.227 123.605 120.400 -0.036 0.000 2.074 337 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 337 K C 0.525 177.150 176.600 0.043 0.000 1.048 337 K CA 1.468 57.776 56.287 0.034 0.000 0.926 337 K CB 0.314 32.832 32.500 0.029 0.000 0.713 337 K HN 0.451 nan 8.250 nan 0.000 0.444 338 D N -0.061 120.343 120.400 0.007 0.000 2.091 338 D HA -0.104 4.536 4.640 -0.001 0.000 0.199 338 D C 2.045 178.323 176.300 -0.036 0.000 0.980 338 D CA 0.891 54.886 54.000 -0.008 0.000 0.831 338 D CB -0.358 40.442 40.800 -0.001 0.000 0.987 338 D HN -0.016 nan 8.370 nan 0.000 0.460 339 V N 1.000 120.881 119.914 -0.055 0.000 2.332 339 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 339 V C 2.519 178.556 176.094 -0.095 0.000 1.055 339 V CA 1.703 63.937 62.300 -0.109 0.000 1.038 339 V CB -0.562 31.142 31.823 -0.199 0.000 0.651 339 V HN 0.131 nan 8.190 nan 0.000 0.450 340 Q N 0.500 120.258 119.800 -0.069 0.000 2.096 340 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 340 Q C 2.154 178.105 176.000 -0.082 0.000 0.982 340 Q CA 1.903 57.676 55.803 -0.049 0.000 0.850 340 Q CB -0.310 28.428 28.738 -0.001 0.000 0.901 340 Q HN 0.593 nan 8.270 nan 0.000 0.422 341 K N -1.030 119.310 120.400 -0.100 0.000 2.025 341 K HA -0.083 4.237 4.320 -0.001 0.000 0.207 341 K C 2.164 178.711 176.600 -0.087 0.000 1.049 341 K CA 1.659 57.864 56.287 -0.136 0.000 0.933 341 K CB -0.220 32.209 32.500 -0.119 0.000 0.714 341 K HN 0.247 nan 8.250 nan 0.000 0.438 342 T N 2.202 116.716 114.554 -0.067 0.000 2.652 342 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 342 T C 1.738 176.414 174.700 -0.039 0.000 1.039 342 T CA 1.335 63.404 62.100 -0.052 0.000 1.153 342 T CB -0.303 68.530 68.868 -0.059 0.000 0.863 342 T HN 0.090 nan 8.240 nan 0.000 0.428 343 L N 1.004 122.196 121.223 -0.051 0.000 2.042 343 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 343 L C 2.424 179.294 176.870 0.001 0.000 1.076 343 L CA 1.860 56.682 54.840 -0.031 0.000 0.749 343 L CB -0.751 41.280 42.059 -0.047 0.000 0.893 343 L HN 0.132 nan 8.230 nan 0.000 0.432 344 Q N -0.845 118.943 119.800 -0.019 0.000 2.212 344 Q HA -0.097 4.242 4.340 -0.001 0.000 0.199 344 Q C 1.973 177.973 176.000 -0.000 0.000 0.950 344 Q CA 1.275 57.075 55.803 -0.006 0.000 0.863 344 Q CB -0.120 28.596 28.738 -0.036 0.000 0.944 344 Q HN 0.518 nan 8.270 nan 0.000 0.465 345 N N 0.882 119.569 118.700 -0.021 0.000 2.039 345 N HA -0.160 4.579 4.740 -0.001 0.000 0.193 345 N C 1.256 176.778 175.510 0.019 0.000 1.044 345 N CA 1.527 54.568 53.050 -0.016 0.000 0.847 345 N CB -0.577 37.891 38.487 -0.032 0.000 1.030 345 N HN 0.311 nan 8.380 nan 0.000 0.422 346 D N 0.446 120.872 120.400 0.044 0.000 2.182 346 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 346 D C 1.767 178.192 176.300 0.209 0.000 0.986 346 D CA 0.521 54.585 54.000 0.107 0.000 0.847 346 D CB 0.200 41.072 40.800 0.121 0.000 0.942 346 D HN -0.017 nan 8.370 nan 0.000 0.467 347 V N 0.989 121.022 119.914 0.197 0.000 2.453 347 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 347 V C 1.836 178.070 176.094 0.233 0.000 1.048 347 V CA 1.524 64.001 62.300 0.295 0.000 1.049 347 V CB -0.156 31.783 31.823 0.192 0.000 0.672 347 V HN 0.072 nan 8.190 nan 0.000 0.457 348 D N 0.161 120.616 120.400 0.091 0.000 2.137 348 D HA -0.050 4.590 4.640 -0.001 0.000 0.202 348 D C 1.557 177.849 176.300 -0.013 0.000 0.970 348 D CA 0.950 54.957 54.000 0.011 0.000 0.837 348 D CB -0.233 40.560 40.800 -0.011 0.000 0.981 348 D HN 0.406 nan 8.370 nan 0.000 0.475 349 N N 0.352 119.041 118.700 -0.019 0.000 2.230 349 N HA 0.109 4.848 4.740 -0.001 0.000 0.202 349 N C 0.886 176.296 175.510 -0.165 0.000 1.119 349 N CA -0.007 52.999 53.050 -0.073 0.000 0.851 349 N CB 0.719 39.167 38.487 -0.065 0.000 0.990 349 N HN -0.021 nan 8.380 nan 0.000 0.497 350 G N 0.485 109.141 108.800 -0.240 0.000 2.594 350 G HA2 0.199 4.159 3.960 -0.001 0.000 0.243 350 G HA3 0.199 4.159 3.960 -0.001 0.000 0.243 350 G C 0.709 175.098 174.900 -0.851 0.000 1.229 350 G CA -0.270 44.294 45.100 -0.895 0.000 0.843 350 G HN 0.213 nan 8.290 nan 0.000 0.578 351 S N -0.445 114.632 115.700 -1.040 0.000 2.554 351 S HA 0.116 4.586 4.470 -0.001 0.000 0.226 351 S C 0.751 174.968 174.600 -0.639 0.000 0.980 351 S CA -0.477 57.370 58.200 -0.587 0.000 0.939 351 S CB -0.169 62.805 63.200 -0.378 0.000 0.832 351 S HN 0.619 nan 8.310 nan 0.000 0.486 352 F N 0.450 120.073 119.950 -0.545 0.000 2.777 352 F HA 0.544 5.071 4.527 -0.000 0.000 0.291 352 F C -0.605 174.524 175.800 -1.117 0.000 1.187 352 F CA -1.427 56.078 58.000 -0.825 0.000 1.406 352 F CB -0.963 37.699 39.000 -0.564 0.000 0.982 352 F HN 0.022 nan 8.300 nan 0.000 0.509 353 Y N 0.749 120.853 120.300 -0.325 0.000 2.328 353 Y HA 0.326 4.875 4.550 -0.001 0.000 0.333 353 Y C 1.300 177.108 175.900 -0.153 0.000 0.958 353 Y CA -1.680 56.301 58.100 -0.199 0.000 1.167 353 Y CB 1.527 39.925 38.460 -0.103 0.000 1.151 353 Y HN -0.005 nan 8.280 nan 0.000 0.470 354 K N 2.323 122.784 120.400 0.102 0.000 2.103 354 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 354 K C -0.126 176.558 176.600 0.140 0.000 1.048 354 K CA 2.023 58.418 56.287 0.181 0.000 0.930 354 K CB 0.198 32.915 32.500 0.362 0.000 0.716 354 K HN 0.976 nan 8.250 nan 0.000 0.444 355 N N -2.352 116.460 118.700 0.187 0.000 3.587 355 N HA 0.021 4.761 4.740 -0.001 0.000 0.339 355 N C -0.525 175.044 175.510 0.099 0.000 1.636 355 N CA -0.768 52.347 53.050 0.107 0.000 0.788 355 N CB 0.278 38.800 38.487 0.059 0.000 2.205 355 N HN -0.087 nan 8.380 nan 0.000 0.600 356 K N -1.808 118.625 120.400 0.055 0.000 2.404 356 K HA 0.301 4.621 4.320 -0.001 0.000 0.194 356 K C -0.418 176.210 176.600 0.047 0.000 1.023 356 K CA 0.527 56.824 56.287 0.017 0.000 1.094 356 K CB 0.126 32.623 32.500 -0.005 0.000 0.841 356 K HN 0.300 nan 8.250 nan 0.000 0.523 357 D N 1.100 121.579 120.400 0.132 0.000 2.349 357 D HA -0.020 4.619 4.640 -0.001 0.000 0.214 357 D C -0.286 176.183 176.300 0.283 0.000 1.063 357 D CA 0.310 54.425 54.000 0.191 0.000 0.847 357 D CB 0.342 41.256 40.800 0.191 0.000 0.933 357 D HN 0.358 nan 8.370 nan 0.000 0.513 358 Q N 0.956 120.887 119.800 0.219 0.000 2.293 358 Q HA 0.239 4.579 4.340 -0.001 0.000 0.251 358 Q C -0.579 175.366 176.000 -0.091 0.000 0.930 358 Q CA -0.148 55.584 55.803 -0.118 0.000 0.893 358 Q CB 0.706 29.425 28.738 -0.032 0.000 1.215 358 Q HN 0.065 nan 8.270 nan 0.000 0.425 359 Q N 1.497 121.193 119.800 -0.174 0.000 2.433 359 Q HA 0.676 5.015 4.340 -0.001 0.000 0.279 359 Q C -1.125 174.816 176.000 -0.099 0.000 1.105 359 Q CA -1.018 54.763 55.803 -0.037 0.000 0.815 359 Q CB 2.270 31.087 28.738 0.133 0.000 1.403 359 Q HN 0.503 nan 8.270 nan 0.000 0.435 360 V N -2.187 117.780 119.914 0.089 0.000 3.074 360 V HA 0.997 5.117 4.120 -0.001 0.000 0.314 360 V C -0.168 176.070 176.094 0.240 0.000 1.117 360 V CA -0.963 61.388 62.300 0.086 0.000 1.014 360 V CB 1.896 33.800 31.823 0.135 0.000 1.057 360 V HN 0.881 nan 8.190 nan 0.000 0.438 361 G N -0.010 108.930 108.800 0.233 0.000 2.733 361 G HA2 0.814 4.774 3.960 -0.001 0.000 0.289 361 G HA3 0.814 4.774 3.960 -0.001 0.000 0.289 361 G C -0.984 173.976 174.900 0.099 0.000 1.473 361 G CA -0.068 45.130 45.100 0.165 0.000 1.123 361 G HN 1.395 nan 8.290 nan 0.000 0.544 362 A N 1.835 124.686 122.820 0.051 0.000 2.393 362 A HA 0.941 5.261 4.320 -0.001 0.000 0.306 362 A C -0.235 177.359 177.584 0.017 0.000 1.050 362 A CA -0.640 51.422 52.037 0.043 0.000 0.724 362 A CB 1.901 20.914 19.000 0.021 0.000 1.248 362 A HN 0.731 nan 8.150 nan 0.000 0.424 363 T N 2.272 116.849 114.554 0.038 0.000 2.861 363 T HA 0.628 4.977 4.350 -0.001 0.000 0.287 363 T C -0.652 174.049 174.700 0.002 0.000 1.003 363 T CA -0.125 61.968 62.100 -0.011 0.000 0.977 363 T CB 0.973 69.840 68.868 -0.002 0.000 0.996 363 T HN 0.467 nan 8.240 nan 0.000 0.448 364 I N 3.760 124.301 120.570 -0.047 0.000 2.439 364 I HA 0.414 4.583 4.170 -0.001 0.000 0.283 364 I C -0.686 175.412 176.117 -0.032 0.000 1.023 364 I CA -0.759 60.515 61.300 -0.043 0.000 1.100 364 I CB 1.320 39.232 38.000 -0.147 0.000 1.238 364 I HN 0.322 nan 8.210 nan 0.000 0.445 365 L N 4.005 125.250 121.223 0.037 0.000 2.334 365 L HA 0.487 4.827 4.340 -0.001 0.000 0.270 365 L C 0.097 177.057 176.870 0.149 0.000 1.018 365 L CA -0.889 53.967 54.840 0.025 0.000 0.811 365 L CB 1.360 43.411 42.059 -0.014 0.000 1.271 365 L HN 0.492 nan 8.230 nan 0.000 0.443 366 D N 0.537 120.995 120.400 0.096 0.000 2.346 366 D HA 0.049 4.688 4.640 -0.001 0.000 0.260 366 D C 0.844 177.188 176.300 0.072 0.000 1.252 366 D CA 0.182 54.253 54.000 0.118 0.000 0.895 366 D CB 1.387 42.220 40.800 0.054 0.000 1.097 366 D HN 0.490 nan 8.370 nan 0.000 0.489 367 S N 3.964 119.730 115.700 0.110 0.000 2.372 367 S HA -0.243 4.227 4.470 -0.001 0.000 0.227 367 S C 1.658 176.293 174.600 0.059 0.000 1.044 367 S CA 1.407 59.672 58.200 0.108 0.000 1.050 367 S CB 0.019 63.322 63.200 0.172 0.000 0.901 367 S HN 0.585 nan 8.310 nan 0.000 0.447 368 K N 0.386 120.819 120.400 0.054 0.000 2.025 368 K HA -0.066 4.253 4.320 -0.001 0.000 0.207 368 K C 2.660 179.283 176.600 0.039 0.000 1.049 368 K CA 1.700 58.015 56.287 0.047 0.000 0.933 368 K CB -0.397 32.130 32.500 0.045 0.000 0.714 368 K HN 0.601 nan 8.250 nan 0.000 0.438 369 T N -3.565 111.011 114.554 0.037 0.000 3.031 369 T HA 0.176 4.525 4.350 -0.001 0.000 0.254 369 T C 1.565 176.282 174.700 0.028 0.000 1.060 369 T CA 0.709 62.847 62.100 0.063 0.000 1.135 369 T CB 0.449 69.368 68.868 0.085 0.000 0.896 369 T HN 0.347 nan 8.240 nan 0.000 0.472 370 G N 0.863 109.623 108.800 -0.068 0.000 2.175 370 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.244 370 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.244 370 G C 0.445 175.058 174.900 -0.477 0.000 0.982 370 G CA -0.064 44.926 45.100 -0.185 0.000 0.641 370 G HN 1.047 nan 8.290 nan 0.000 0.527 371 G N -0.068 108.414 108.800 -0.529 0.000 2.365 371 G HA2 0.544 4.504 3.960 -0.001 0.000 0.249 371 G HA3 0.544 4.504 3.960 -0.001 0.000 0.249 371 G C 0.266 174.951 174.900 -0.358 0.000 1.288 371 G CA -0.036 44.620 45.100 -0.739 0.000 0.887 371 G HN 1.062 nan 8.290 nan 0.000 0.524 372 L N 4.383 125.396 121.223 -0.349 0.000 2.565 372 L HA 0.148 4.488 4.340 -0.001 0.000 0.275 372 L C 1.142 178.011 176.870 -0.002 0.000 1.137 372 L CA 0.285 54.994 54.840 -0.219 0.000 0.915 372 L CB 0.770 42.578 42.059 -0.419 0.000 1.232 372 L HN 0.245 nan 8.230 nan 0.000 0.473 373 V N 4.773 124.684 119.914 -0.004 0.000 2.535 373 V HA 0.338 4.458 4.120 -0.001 0.000 0.246 373 V C 0.964 177.071 176.094 0.022 0.000 1.045 373 V CA 1.049 63.361 62.300 0.020 0.000 1.058 373 V CB -0.695 31.129 31.823 0.003 0.000 0.689 373 V HN 0.932 nan 8.190 nan 0.000 0.461 374 A N -0.734 122.103 122.820 0.029 0.000 2.594 374 A HA 0.768 5.088 4.320 -0.001 0.000 0.296 374 A C -1.493 176.101 177.584 0.017 0.000 1.061 374 A CA -0.277 51.794 52.037 0.058 0.000 0.689 374 A CB 1.846 20.812 19.000 -0.057 0.000 1.280 374 A HN 0.145 nan 8.150 nan 0.000 0.406 375 I N 0.505 121.113 120.570 0.064 0.000 2.827 375 I HA 0.742 4.911 4.170 -0.001 0.000 0.298 375 I C -0.927 175.170 176.117 -0.034 0.000 1.235 375 I CA -0.209 61.055 61.300 -0.060 0.000 1.021 375 I CB 2.199 40.054 38.000 -0.241 0.000 1.259 375 I HN 0.731 nan 8.210 nan 0.000 0.427 376 S N 3.405 119.061 115.700 -0.073 0.000 2.614 376 S HA 0.566 5.036 4.470 -0.001 0.000 0.288 376 S C 0.385 174.878 174.600 -0.179 0.000 1.137 376 S CA 0.005 58.147 58.200 -0.096 0.000 0.992 376 S CB 1.526 64.713 63.200 -0.021 0.000 1.026 376 S HN 0.894 nan 8.310 nan 0.000 0.486 377 G N 2.234 110.765 108.800 -0.449 0.000 2.777 377 G HA2 0.536 4.495 3.960 -0.001 0.000 0.211 377 G HA3 0.536 4.495 3.960 -0.001 0.000 0.211 377 G C 0.719 175.482 174.900 -0.228 0.000 1.149 377 G CA 0.276 45.011 45.100 -0.608 0.000 0.785 377 G HN 1.312 nan 8.290 nan 0.000 0.536 378 G N -0.348 108.416 108.800 -0.060 0.000 2.324 378 G HA2 0.349 4.309 3.960 -0.001 0.000 0.293 378 G HA3 0.349 4.309 3.960 -0.001 0.000 0.293 378 G C -1.112 173.860 174.900 0.120 0.000 1.297 378 G CA -1.152 44.011 45.100 0.106 0.000 0.853 378 G HN 0.425 nan 8.290 nan 0.000 0.535 379 R N 0.586 121.120 120.500 0.056 0.000 2.298 379 R HA 0.430 4.770 4.340 -0.001 0.000 0.310 379 R C -0.883 175.434 176.300 0.029 0.000 1.068 379 R CA 0.051 56.147 56.100 -0.008 0.000 0.957 379 R CB 0.463 30.640 30.300 -0.205 0.000 1.003 379 R HN 0.514 nan 8.270 nan 0.000 0.454 380 D N 1.537 121.961 120.400 0.041 0.000 2.689 380 D HA -0.233 4.407 4.640 -0.001 0.000 0.237 380 D C -0.659 175.686 176.300 0.075 0.000 1.148 380 D CA 0.940 54.960 54.000 0.033 0.000 0.656 380 D CB -1.072 39.717 40.800 -0.019 0.000 1.050 380 D HN 0.591 nan 8.370 nan 0.000 0.426 381 F N 1.223 121.169 119.950 -0.008 0.000 2.533 381 F HA 0.113 4.639 4.527 -0.001 0.000 0.378 381 F C 0.688 176.495 175.800 0.012 0.000 1.070 381 F CA 0.028 58.034 58.000 0.010 0.000 1.172 381 F CB 0.455 39.473 39.000 0.030 0.000 1.085 381 F HN -0.289 nan 8.300 nan 0.000 0.552 382 K N 6.121 126.139 120.400 -0.636 0.000 2.156 382 K HA 0.083 4.403 4.320 -0.001 0.000 0.271 382 K C 0.709 176.736 176.600 -0.954 0.000 0.995 382 K CA -0.449 55.502 56.287 -0.559 0.000 0.890 382 K CB 1.370 33.692 32.500 -0.297 0.000 1.073 382 K HN 0.717 nan 8.250 nan 0.000 0.454 383 D N 1.922 121.984 120.400 -0.564 0.000 2.137 383 D HA -0.164 4.476 4.640 -0.001 0.000 0.193 383 D C 1.203 177.336 176.300 -0.278 0.000 0.993 383 D CA 1.796 55.573 54.000 -0.372 0.000 0.846 383 D CB 0.433 41.189 40.800 -0.073 0.000 0.990 383 D HN 0.205 nan 8.370 nan 0.000 0.448 384 V N 0.408 120.220 119.914 -0.169 0.000 3.052 384 V HA -0.060 4.060 4.120 -0.001 0.000 0.254 384 V C 2.647 178.675 176.094 -0.110 0.000 1.100 384 V CA 0.495 62.739 62.300 -0.093 0.000 1.112 384 V CB 0.291 32.082 31.823 -0.053 0.000 0.738 384 V HN 0.078 nan 8.190 nan 0.000 0.469 385 V N 0.713 120.527 119.914 -0.167 0.000 2.295 385 V HA -0.141 3.979 4.120 -0.001 0.000 0.246 385 V C 0.808 176.832 176.094 -0.116 0.000 1.049 385 V CA 1.544 63.762 62.300 -0.137 0.000 1.024 385 V CB -0.773 30.957 31.823 -0.155 0.000 0.648 385 V HN 0.635 nan 8.190 nan 0.000 0.447 386 N N -0.487 118.095 118.700 -0.197 0.000 2.405 386 N HA 0.512 5.251 4.740 -0.001 0.000 0.299 386 N C -0.453 175.147 175.510 0.150 0.000 1.075 386 N CA -0.826 52.194 53.050 -0.050 0.000 0.884 386 N CB 1.132 39.582 38.487 -0.062 0.000 1.194 386 N HN 0.013 nan 8.380 nan 0.000 0.491 387 R N 1.413 122.028 120.500 0.192 0.000 2.484 387 R HA 0.042 4.382 4.340 -0.001 0.000 0.293 387 R C -0.354 176.149 176.300 0.338 0.000 1.023 387 R CA -0.113 56.112 56.100 0.208 0.000 1.037 387 R CB -0.237 30.141 30.300 0.130 0.000 0.951 387 R HN 0.488 nan 8.270 nan 0.000 0.418 388 N N 3.199 122.074 118.700 0.292 0.000 2.466 388 N HA -0.047 4.692 4.740 -0.001 0.000 0.263 388 N C 0.058 175.565 175.510 -0.007 0.000 1.178 388 N CA 0.188 53.272 53.050 0.056 0.000 0.983 388 N CB 0.841 39.325 38.487 -0.005 0.000 1.331 388 N HN 0.471 nan 8.380 nan 0.000 0.500 389 Q N 2.465 122.276 119.800 0.017 0.000 2.437 389 Q HA 0.119 4.459 4.340 -0.001 0.000 0.210 389 Q C 1.501 177.543 176.000 0.071 0.000 0.972 389 Q CA 0.947 56.790 55.803 0.066 0.000 0.903 389 Q CB 0.041 28.877 28.738 0.163 0.000 0.967 389 Q HN 0.726 nan 8.270 nan 0.000 0.486 390 A N -0.862 121.962 122.820 0.005 0.000 2.067 390 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 390 A C 1.900 179.526 177.584 0.069 0.000 1.156 390 A CA 1.544 53.604 52.037 0.038 0.000 0.683 390 A CB -0.169 18.814 19.000 -0.027 0.000 0.808 390 A HN 0.442 nan 8.150 nan 0.000 0.455 391 T N -3.872 110.705 114.554 0.039 0.000 3.040 391 T HA 0.213 4.563 4.350 -0.001 0.000 0.266 391 T C -0.245 174.430 174.700 -0.043 0.000 1.005 391 T CA -0.159 61.972 62.100 0.052 0.000 0.906 391 T CB 0.009 68.930 68.868 0.089 0.000 1.082 391 T HN 0.088 nan 8.240 nan 0.000 0.531 392 D N 3.356 123.677 120.400 -0.132 0.000 2.313 392 D HA 0.437 5.077 4.640 -0.001 0.000 0.247 392 D C -2.688 173.279 176.300 -0.555 0.000 1.094 392 D CA -1.855 51.973 54.000 -0.286 0.000 0.925 392 D CB 1.277 41.901 40.800 -0.295 0.000 1.188 392 D HN 0.148 nan 8.370 nan 0.000 0.430 393 P HA 0.242 nan 4.420 nan 0.000 0.285 393 P C -0.820 176.008 177.300 -0.786 0.000 1.259 393 P CA -0.071 62.740 63.100 -0.482 0.000 0.794 393 P CB 0.745 32.264 31.700 -0.303 0.000 0.940 394 H N 0.913 119.920 119.070 -0.104 0.000 2.928 394 H HA 0.377 4.933 4.556 -0.001 0.000 0.371 394 H C -2.533 172.910 175.328 0.192 0.000 1.186 394 H CA -2.384 53.618 56.048 -0.077 0.000 1.134 394 H CB 0.974 30.426 29.762 -0.518 0.000 1.824 394 H HN 0.158 nan 8.280 nan 0.000 0.554 395 P HA -0.068 nan 4.420 nan 0.000 0.265 395 P C 1.000 178.611 177.300 0.519 0.000 1.187 395 P CA 0.547 63.824 63.100 0.295 0.000 0.766 395 P CB 0.627 32.474 31.700 0.245 0.000 0.820 396 T N -0.485 114.214 114.554 0.241 0.000 3.022 396 T HA 0.337 4.687 4.350 -0.001 0.000 0.250 396 T C 1.110 175.765 174.700 -0.074 0.000 1.060 396 T CA 0.364 62.403 62.100 -0.101 0.000 1.013 396 T CB -0.696 68.054 68.868 -0.198 0.000 0.982 396 T HN 0.628 nan 8.240 nan 0.000 0.508 397 G N 2.238 111.111 108.800 0.122 0.000 2.574 397 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.282 397 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.282 397 G C 0.793 175.713 174.900 0.034 0.000 1.257 397 G CA 0.443 45.606 45.100 0.105 0.000 0.956 397 G HN 1.105 nan 8.290 nan 0.000 0.560 398 S N -0.115 115.598 115.700 0.022 0.000 2.786 398 S HA 0.325 4.795 4.470 -0.001 0.000 0.223 398 S C 1.893 176.484 174.600 -0.016 0.000 0.956 398 S CA 1.088 59.290 58.200 0.005 0.000 0.961 398 S CB 0.500 63.702 63.200 0.003 0.000 0.784 398 S HN 0.764 nan 8.310 nan 0.000 0.519 399 S N 1.764 117.435 115.700 -0.049 0.000 2.423 399 S HA 0.173 4.643 4.470 -0.001 0.000 0.231 399 S C 1.351 176.000 174.600 0.082 0.000 1.014 399 S CA 0.669 58.855 58.200 -0.024 0.000 0.965 399 S CB -0.263 62.794 63.200 -0.238 0.000 0.785 399 S HN 0.557 nan 8.310 nan 0.000 0.495 400 L N 0.722 121.977 121.223 0.053 0.000 2.592 400 L HA 0.179 4.519 4.340 -0.001 0.000 0.227 400 L C 1.809 178.672 176.870 -0.012 0.000 1.127 400 L CA 0.175 55.089 54.840 0.123 0.000 0.884 400 L CB -0.180 41.994 42.059 0.193 0.000 1.065 400 L HN 0.186 nan 8.230 nan 0.000 0.457 401 K N 0.818 121.187 120.400 -0.051 0.000 2.063 401 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 401 K C -0.558 175.986 176.600 -0.093 0.000 1.048 401 K CA 1.371 57.632 56.287 -0.044 0.000 0.928 401 K CB -0.971 31.577 32.500 0.081 0.000 0.713 401 K HN 0.235 nan 8.250 nan 0.000 0.442 402 P HA -0.150 nan 4.420 nan 0.000 0.221 402 P C 0.569 177.582 177.300 -0.478 0.000 1.145 402 P CA 1.319 64.132 63.100 -0.478 0.000 0.795 402 P CB 0.032 31.177 31.700 -0.926 0.000 0.775 403 F N -2.952 116.997 119.950 -0.002 0.000 2.717 403 F HA 0.231 4.758 4.527 -0.001 0.000 0.297 403 F C 1.818 177.664 175.800 0.077 0.000 1.113 403 F CA 0.099 58.170 58.000 0.118 0.000 1.319 403 F CB -0.008 39.003 39.000 0.018 0.000 1.097 403 F HN -0.246 nan 8.300 nan 0.000 0.595 404 L N -1.264 120.011 121.223 0.086 0.000 2.781 404 L HA 0.421 4.760 4.340 -0.001 0.000 0.245 404 L C 1.571 178.427 176.870 -0.023 0.000 1.118 404 L CA 0.420 55.282 54.840 0.037 0.000 0.918 404 L CB 0.291 42.327 42.059 -0.039 0.000 1.246 404 L HN 0.114 nan 8.230 nan 0.000 0.526 405 A N -1.053 121.663 122.820 -0.172 0.000 1.878 405 A HA 0.126 4.446 4.320 -0.001 0.000 0.188 405 A C 1.474 178.799 177.584 -0.433 0.000 2.104 405 A CA 0.074 51.917 52.037 -0.323 0.000 1.140 405 A CB -0.521 18.145 19.000 -0.557 0.000 1.057 405 A HN 0.107 nan 8.150 nan 0.000 0.646 406 Y N 1.207 121.410 120.300 -0.163 0.000 2.263 406 Y HA 0.068 4.618 4.550 -0.001 0.000 0.292 406 Y C 2.696 178.423 175.900 -0.288 0.000 1.130 406 Y CA 0.786 58.784 58.100 -0.170 0.000 1.179 406 Y CB -0.938 37.473 38.460 -0.082 0.000 0.998 406 Y HN 0.376 nan 8.280 nan 0.000 0.532 407 G N 1.333 109.991 108.800 -0.237 0.000 2.511 407 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 407 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 407 G C -0.498 173.820 174.900 -0.970 0.000 1.218 407 G CA 1.075 45.875 45.100 -0.500 0.000 0.788 407 G HN 0.262 nan 8.290 nan 0.000 0.560 408 P HA -0.075 nan 4.420 nan 0.000 0.219 408 P C 1.911 178.849 177.300 -0.602 0.000 1.146 408 P CA 1.990 64.519 63.100 -0.953 0.000 0.808 408 P CB -0.175 31.176 31.700 -0.582 0.000 0.779 409 A N -0.343 122.107 122.820 -0.617 0.000 1.929 409 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 409 A C 2.289 179.475 177.584 -0.663 0.000 1.176 409 A CA 1.058 52.580 52.037 -0.860 0.000 0.628 409 A CB -1.348 16.935 19.000 -1.196 0.000 0.816 409 A HN 0.111 nan 8.150 nan 0.000 0.444 410 I N -0.680 119.699 120.570 -0.317 0.000 2.439 410 I HA -0.169 4.000 4.170 -0.001 0.000 0.251 410 I C 2.486 178.626 176.117 0.038 0.000 1.139 410 I CA 1.612 62.888 61.300 -0.040 0.000 1.438 410 I CB -0.198 37.846 38.000 0.073 0.000 1.085 410 I HN 0.465 nan 8.210 nan 0.000 0.427 411 E N 1.664 121.801 120.200 -0.105 0.000 2.028 411 E HA -0.177 4.173 4.350 -0.001 0.000 0.190 411 E C 1.895 178.515 176.600 0.034 0.000 0.984 411 E CA 1.511 57.905 56.400 -0.009 0.000 0.800 411 E CB -0.011 29.666 29.700 -0.039 0.000 0.758 411 E HN 0.255 nan 8.360 nan 0.000 0.448 412 N N -0.318 118.317 118.700 -0.108 0.000 2.376 412 N HA 0.003 4.742 4.740 -0.001 0.000 0.177 412 N C 0.951 176.405 175.510 -0.093 0.000 1.024 412 N CA 1.290 54.285 53.050 -0.091 0.000 0.893 412 N CB 0.220 38.620 38.487 -0.145 0.000 0.980 412 N HN 0.458 nan 8.380 nan 0.000 0.439 413 M N -1.568 117.931 119.600 -0.168 0.000 2.625 413 M HA 0.351 4.830 4.480 -0.001 0.000 0.396 413 M C -0.726 175.594 176.300 0.033 0.000 1.174 413 M CA -0.158 55.084 55.300 -0.096 0.000 0.898 413 M CB 0.256 32.753 32.600 -0.173 0.000 1.450 413 M HN -0.264 nan 8.290 nan 0.000 0.522 414 K N 1.273 121.705 120.400 0.054 0.000 3.311 414 K HA -0.158 4.161 4.320 -0.001 0.000 0.270 414 K C -1.112 175.658 176.600 0.284 0.000 0.927 414 K CA 0.591 56.961 56.287 0.138 0.000 0.706 414 K CB -1.321 31.202 32.500 0.038 0.000 1.418 414 K HN 0.455 nan 8.250 nan 0.000 0.459 415 W N 0.725 122.060 121.300 0.059 0.000 2.137 415 W HA 0.337 4.997 4.660 -0.001 0.000 0.344 415 W C 0.998 177.582 176.519 0.109 0.000 1.286 415 W CA -0.727 56.674 57.345 0.092 0.000 1.240 415 W CB 0.141 29.584 29.460 -0.027 0.000 1.141 415 W HN 0.359 nan 8.180 nan 0.000 0.579 416 A N 1.240 124.257 122.820 0.329 0.000 2.286 416 A HA 0.380 4.699 4.320 -0.001 0.000 0.286 416 A C 1.375 179.084 177.584 0.207 0.000 1.097 416 A CA 0.288 52.446 52.037 0.201 0.000 0.821 416 A CB 0.294 19.357 19.000 0.105 0.000 1.076 416 A HN 0.738 nan 8.150 nan 0.000 0.490 417 T N -0.637 114.002 114.554 0.142 0.000 2.788 417 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 417 T C 0.929 175.693 174.700 0.108 0.000 1.044 417 T CA 1.519 63.692 62.100 0.121 0.000 1.139 417 T CB -0.518 68.386 68.868 0.060 0.000 0.867 417 T HN 0.781 nan 8.240 nan 0.000 0.454 418 N N 0.828 119.563 118.700 0.059 0.000 2.375 418 N HA -0.020 4.720 4.740 -0.001 0.000 0.220 418 N C 0.058 175.579 175.510 0.018 0.000 1.170 418 N CA -0.359 52.710 53.050 0.032 0.000 0.833 418 N CB -1.166 37.309 38.487 -0.020 0.000 1.069 418 N HN 0.707 nan 8.380 nan 0.000 0.479 419 H N 0.826 119.862 119.070 -0.058 0.000 2.972 419 H HA 0.301 4.856 4.556 -0.001 0.000 0.343 419 H C -0.239 174.981 175.328 -0.180 0.000 1.054 419 H CA 0.176 56.109 56.048 -0.190 0.000 1.412 419 H CB 0.711 30.280 29.762 -0.321 0.000 1.385 419 H HN 0.353 nan 8.280 nan 0.000 0.600 420 A N 6.559 129.111 122.820 -0.447 0.000 2.276 420 A HA 0.504 4.824 4.320 -0.001 0.000 0.316 420 A C -0.629 176.894 177.584 -0.101 0.000 1.229 420 A CA -0.701 51.221 52.037 -0.191 0.000 0.851 420 A CB 0.401 19.277 19.000 -0.206 0.000 1.165 420 A HN 0.707 nan 8.150 nan 0.000 0.513 421 I N 1.382 121.967 120.570 0.025 0.000 2.569 421 I HA 0.279 4.449 4.170 -0.001 0.000 0.296 421 I C -0.282 175.849 176.117 0.023 0.000 1.028 421 I CA -0.859 60.469 61.300 0.046 0.000 1.082 421 I CB 2.218 40.290 38.000 0.121 0.000 1.264 421 I HN 0.748 nan 8.210 nan 0.000 0.429 422 Q N 4.448 124.250 119.800 0.003 0.000 2.337 422 Q HA 0.160 4.500 4.340 -0.001 0.000 0.255 422 Q C -0.822 175.168 176.000 -0.015 0.000 0.997 422 Q CA 0.076 55.877 55.803 -0.004 0.000 0.925 422 Q CB 0.703 29.438 28.738 -0.004 0.000 1.212 422 Q HN 0.459 nan 8.270 nan 0.000 0.436 423 D N 3.119 123.515 120.400 -0.007 0.000 2.387 423 D HA 0.382 5.022 4.640 -0.001 0.000 0.251 423 D C -0.613 175.679 176.300 -0.014 0.000 1.141 423 D CA -0.088 53.902 54.000 -0.018 0.000 0.987 423 D CB 0.837 41.626 40.800 -0.019 0.000 1.116 423 D HN 0.688 nan 8.370 nan 0.000 0.491 424 E N -1.150 119.047 120.200 -0.004 0.000 2.456 424 E HA 0.256 4.606 4.350 -0.001 0.000 0.278 424 E C 0.208 176.828 176.600 0.032 0.000 1.034 424 E CA -0.530 55.885 56.400 0.025 0.000 0.846 424 E CB 1.272 31.018 29.700 0.077 0.000 1.460 424 E HN 0.324 nan 8.360 nan 0.000 0.463 425 S N -0.789 114.934 115.700 0.038 0.000 2.404 425 S HA 0.129 4.598 4.470 -0.001 0.000 0.223 425 S C 0.787 175.436 174.600 0.083 0.000 1.040 425 S CA 0.114 58.334 58.200 0.033 0.000 0.957 425 S CB 0.137 63.340 63.200 0.006 0.000 0.826 425 S HN 0.262 nan 8.310 nan 0.000 0.491 426 S N -0.481 115.289 115.700 0.117 0.000 2.715 426 S HA 0.779 5.248 4.470 -0.001 0.000 0.307 426 S C -1.385 173.389 174.600 0.290 0.000 1.119 426 S CA -0.711 57.587 58.200 0.165 0.000 0.937 426 S CB 1.462 64.727 63.200 0.109 0.000 1.150 426 S HN 0.523 nan 8.310 nan 0.000 0.521 427 Y N 0.143 120.523 120.300 0.134 0.000 2.457 427 Y HA 0.234 4.783 4.550 -0.001 0.000 0.322 427 Y C -1.846 174.179 175.900 0.208 0.000 1.218 427 Y CA -0.720 57.471 58.100 0.152 0.000 1.116 427 Y CB 1.006 39.559 38.460 0.154 0.000 1.335 427 Y HN 0.470 nan 8.280 nan 0.000 0.452 428 Q N 4.463 123.982 119.800 -0.467 0.000 2.257 428 Q HA 0.637 4.976 4.340 -0.001 0.000 0.255 428 Q C -1.317 174.511 176.000 -0.287 0.000 0.920 428 Q CA -0.695 54.962 55.803 -0.244 0.000 0.927 428 Q CB 2.373 31.002 28.738 -0.182 0.000 1.229 428 Q HN 0.477 nan 8.270 nan 0.000 0.433 429 V N 3.348 123.304 119.914 0.070 0.000 2.509 429 V HA 0.209 4.329 4.120 -0.001 0.000 0.289 429 V C -0.682 175.527 176.094 0.191 0.000 1.026 429 V CA -0.757 61.622 62.300 0.132 0.000 0.872 429 V CB 1.370 33.319 31.823 0.209 0.000 1.017 429 V HN 0.826 nan 8.190 nan 0.000 0.436 430 D N 3.428 123.892 120.400 0.106 0.000 3.496 430 D HA -0.158 4.481 4.640 -0.001 0.000 0.238 430 D C 1.321 177.661 176.300 0.067 0.000 1.707 430 D CA 1.601 55.656 54.000 0.091 0.000 1.150 430 D CB -0.776 40.099 40.800 0.124 0.000 0.759 430 D HN 0.912 nan 8.370 nan 0.000 0.936 431 G N -0.722 108.113 108.800 0.058 0.000 3.474 431 G HA2 0.440 4.400 3.960 -0.001 0.000 0.269 431 G HA3 0.440 4.400 3.960 -0.001 0.000 0.269 431 G C -0.523 174.389 174.900 0.020 0.000 1.339 431 G CA 0.521 45.640 45.100 0.032 0.000 1.258 431 G HN 0.272 nan 8.290 nan 0.000 0.560 432 S N -0.722 114.999 115.700 0.035 0.000 2.548 432 S HA 0.560 5.030 4.470 -0.001 0.000 0.276 432 S C -0.287 174.280 174.600 -0.055 0.000 1.129 432 S CA -0.570 57.601 58.200 -0.048 0.000 0.931 432 S CB 2.093 65.252 63.200 -0.068 0.000 1.068 432 S HN 0.148 nan 8.310 nan 0.000 0.480 433 T N 2.679 117.133 114.554 -0.168 0.000 2.907 433 T HA 0.687 5.037 4.350 -0.001 0.000 0.284 433 T C -0.996 173.546 174.700 -0.263 0.000 1.004 433 T CA -0.170 61.882 62.100 -0.080 0.000 1.063 433 T CB 0.202 69.046 68.868 -0.040 0.000 0.992 433 T HN 0.382 nan 8.240 nan 0.000 0.483 434 F N 1.654 121.670 119.950 0.110 0.000 2.565 434 F HA 0.607 5.134 4.527 -0.000 0.000 0.313 434 F C 0.498 176.386 175.800 0.148 0.000 1.091 434 F CA -1.118 56.964 58.000 0.137 0.000 0.915 434 F CB 1.969 41.074 39.000 0.175 0.000 1.208 434 F HN 0.425 nan 8.300 nan 0.000 0.453 435 R N 0.820 121.493 120.500 0.288 0.000 2.888 435 R HA 0.595 4.934 4.340 -0.001 0.000 0.264 435 R C -1.242 175.192 176.300 0.224 0.000 1.045 435 R CA -1.353 54.874 56.100 0.212 0.000 0.962 435 R CB 0.858 31.230 30.300 0.120 0.000 1.210 435 R HN 0.341 nan 8.270 nan 0.000 0.479 436 N N 0.555 119.372 118.700 0.195 0.000 2.444 436 N HA -0.036 4.703 4.740 -0.001 0.000 0.255 436 N C 0.302 175.958 175.510 0.243 0.000 1.255 436 N CA -0.201 52.995 53.050 0.243 0.000 0.933 436 N CB 0.205 38.842 38.487 0.250 0.000 1.143 436 N HN 0.636 nan 8.380 nan 0.000 0.453 437 Y N 1.086 121.499 120.300 0.187 0.000 2.224 437 Y HA -0.188 4.362 4.550 -0.001 0.000 0.289 437 Y C 1.610 177.596 175.900 0.144 0.000 1.146 437 Y CA 1.778 59.975 58.100 0.162 0.000 1.182 437 Y CB 0.030 38.591 38.460 0.167 0.000 0.983 437 Y HN 0.621 nan 8.280 nan 0.000 0.524 438 D N -2.209 118.312 120.400 0.201 0.000 2.349 438 D HA -0.074 4.566 4.640 -0.001 0.000 0.224 438 D C 1.082 177.386 176.300 0.007 0.000 1.029 438 D CA 1.160 55.212 54.000 0.087 0.000 0.879 438 D CB -0.311 40.629 40.800 0.234 0.000 0.906 438 D HN 0.360 nan 8.370 nan 0.000 0.528 439 T N -1.097 113.466 114.554 0.015 0.000 7.578 439 T HA -0.163 4.187 4.350 -0.001 0.000 0.299 439 T C 0.472 175.155 174.700 -0.028 0.000 2.097 439 T CA 1.217 63.310 62.100 -0.012 0.000 3.248 439 T CB -0.547 68.289 68.868 -0.055 0.000 2.014 439 T HN 0.221 nan 8.240 nan 0.000 1.198 440 K N 1.129 121.492 120.400 -0.062 0.000 2.209 440 K HA 0.685 5.005 4.320 -0.001 0.000 0.238 440 K C 0.164 176.639 176.600 -0.208 0.000 1.028 440 K CA -0.293 55.884 56.287 -0.182 0.000 0.935 440 K CB 1.453 33.748 32.500 -0.341 0.000 1.162 440 K HN 0.222 nan 8.250 nan 0.000 0.485 441 S N -0.246 115.292 115.700 -0.269 0.000 2.482 441 S HA 0.331 4.801 4.470 -0.001 0.000 0.303 441 S C -0.454 173.931 174.600 -0.359 0.000 1.091 441 S CA -0.504 57.571 58.200 -0.208 0.000 1.057 441 S CB 0.380 63.524 63.200 -0.093 0.000 1.031 441 S HN 0.532 nan 8.310 nan 0.000 0.485 442 H N 3.086 122.012 119.070 -0.241 0.000 2.542 442 H HA 0.420 4.976 4.556 -0.001 0.000 0.283 442 H C 1.513 176.769 175.328 -0.120 0.000 1.059 442 H CA 0.442 56.360 56.048 -0.216 0.000 1.162 442 H CB 0.165 29.668 29.762 -0.432 0.000 1.539 442 H HN 1.006 nan 8.280 nan 0.000 0.543 443 G N 0.437 109.230 108.800 -0.011 0.000 2.574 443 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.286 443 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.286 443 G C 0.164 175.068 174.900 0.007 0.000 1.212 443 G CA 0.159 45.256 45.100 -0.005 0.000 0.979 443 G HN 0.377 nan 8.290 nan 0.000 0.557 444 T N 1.445 116.002 114.554 0.006 0.000 2.832 444 T HA 0.536 4.886 4.350 -0.001 0.000 0.296 444 T C 0.321 175.034 174.700 0.022 0.000 0.968 444 T CA 0.455 62.557 62.100 0.004 0.000 1.107 444 T CB 1.046 69.906 68.868 -0.014 0.000 0.916 444 T HN 1.679 nan 8.240 nan 0.000 0.517 445 V N 0.749 120.686 119.914 0.037 0.000 2.841 445 V HA 0.762 4.882 4.120 -0.001 0.000 0.310 445 V C 0.097 176.223 176.094 0.055 0.000 1.090 445 V CA -1.381 60.959 62.300 0.066 0.000 0.930 445 V CB 1.731 33.642 31.823 0.147 0.000 1.014 445 V HN 0.892 nan 8.190 nan 0.000 0.425 446 S N 3.569 119.295 115.700 0.044 0.000 2.549 446 S HA 0.336 4.805 4.470 -0.001 0.000 0.279 446 S C 1.172 175.801 174.600 0.048 0.000 1.321 446 S CA 0.017 58.247 58.200 0.050 0.000 1.054 446 S CB 0.659 63.899 63.200 0.066 0.000 0.899 446 S HN 1.465 nan 8.310 nan 0.000 0.497 447 I N 0.567 121.176 120.570 0.066 0.000 2.700 447 I HA -0.064 4.105 4.170 -0.001 0.000 0.261 447 I C 1.916 177.917 176.117 -0.193 0.000 1.219 447 I CA 1.002 62.278 61.300 -0.039 0.000 1.463 447 I CB -0.577 37.475 38.000 0.085 0.000 1.092 447 I HN 0.834 nan 8.210 nan 0.000 0.452 448 Y N 2.463 122.663 120.300 -0.166 0.000 2.165 448 Y HA -0.278 4.271 4.550 -0.001 0.000 0.286 448 Y C 2.112 177.869 175.900 -0.239 0.000 1.155 448 Y CA 2.043 60.032 58.100 -0.185 0.000 1.164 448 Y CB -0.127 38.267 38.460 -0.110 0.000 0.978 448 Y HN 0.200 nan 8.280 nan 0.000 0.513 449 D N 0.225 120.423 120.400 -0.336 0.000 2.137 449 D HA -0.085 4.554 4.640 -0.001 0.000 0.202 449 D C 2.298 178.230 176.300 -0.613 0.000 0.970 449 D CA 1.251 54.956 54.000 -0.492 0.000 0.837 449 D CB -0.528 40.124 40.800 -0.247 0.000 0.981 449 D HN 0.478 nan 8.370 nan 0.000 0.475 450 A N 0.793 123.358 122.820 -0.426 0.000 2.032 450 A HA -0.167 4.153 4.320 -0.001 0.000 0.221 450 A C 2.084 179.334 177.584 -0.556 0.000 1.165 450 A CA 1.068 52.845 52.037 -0.433 0.000 0.645 450 A CB -0.383 18.617 19.000 0.000 0.000 0.807 450 A HN 0.224 nan 8.150 nan 0.000 0.453 451 L N 0.134 120.968 121.223 -0.650 0.000 2.189 451 L HA 0.061 4.401 4.340 -0.001 0.000 0.199 451 L C 2.455 179.034 176.870 -0.485 0.000 1.074 451 L CA 1.869 56.357 54.840 -0.587 0.000 0.783 451 L CB -0.563 41.077 42.059 -0.698 0.000 0.955 451 L HN 0.517 nan 8.230 nan 0.000 0.460 452 R N -0.682 119.481 120.500 -0.561 0.000 2.285 452 R HA -0.096 4.244 4.340 -0.001 0.000 0.213 452 R C 1.164 177.190 176.300 -0.456 0.000 1.068 452 R CA 1.496 57.294 56.100 -0.504 0.000 1.004 452 R CB -0.383 29.548 30.300 -0.614 0.000 0.873 452 R HN 0.553 nan 8.270 nan 0.000 0.467 453 Q N -0.064 119.388 119.800 -0.580 0.000 2.214 453 Q HA 0.156 4.495 4.340 -0.001 0.000 0.229 453 Q C -0.323 175.363 176.000 -0.524 0.000 0.835 453 Q CA -0.052 55.417 55.803 -0.556 0.000 0.953 453 Q CB 1.322 29.601 28.738 -0.765 0.000 1.131 453 Q HN 0.273 nan 8.270 nan 0.000 0.501 454 S N 1.129 116.529 115.700 -0.500 0.000 3.791 454 S HA -0.127 4.342 4.470 -0.001 0.000 0.393 454 S C -0.376 174.184 174.600 -0.067 0.000 0.936 454 S CA -0.193 57.869 58.200 -0.230 0.000 1.234 454 S CB -1.107 62.020 63.200 -0.123 0.000 0.891 454 S HN 0.312 nan 8.310 nan 0.000 0.519 455 F N 1.615 121.544 119.950 -0.035 0.000 2.471 455 F HA 0.358 4.884 4.527 -0.001 0.000 0.353 455 F C 1.667 177.507 175.800 0.066 0.000 1.113 455 F CA -1.045 56.956 58.000 0.001 0.000 1.262 455 F CB 0.341 39.295 39.000 -0.077 0.000 1.146 455 F HN 0.166 nan 8.300 nan 0.000 0.578 456 N N 1.486 120.361 118.700 0.292 0.000 2.387 456 N HA -0.010 4.729 4.740 -0.001 0.000 0.176 456 N C 1.964 177.547 175.510 0.123 0.000 1.022 456 N CA 0.620 53.782 53.050 0.187 0.000 0.883 456 N CB 0.037 38.650 38.487 0.210 0.000 1.019 456 N HN 0.360 nan 8.380 nan 0.000 0.435 457 I N 1.657 122.300 120.570 0.120 0.000 2.142 457 I HA -0.113 4.056 4.170 -0.001 0.000 0.240 457 I C -0.700 175.379 176.117 -0.063 0.000 1.078 457 I CA 1.297 62.590 61.300 -0.012 0.000 1.343 457 I CB -2.381 35.588 38.000 -0.051 0.000 1.046 457 I HN 0.002 nan 8.210 nan 0.000 0.405 458 P HA -0.114 nan 4.420 nan 0.000 0.216 458 P C 1.658 179.016 177.300 0.096 0.000 1.150 458 P CA 1.991 65.161 63.100 0.116 0.000 0.837 458 P CB 0.002 31.865 31.700 0.271 0.000 0.786 459 A N -1.006 121.864 122.820 0.084 0.000 1.968 459 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 459 A C 2.188 179.700 177.584 -0.119 0.000 1.169 459 A CA 1.122 53.058 52.037 -0.169 0.000 0.638 459 A CB -1.487 17.477 19.000 -0.060 0.000 0.812 459 A HN 0.113 nan 8.150 nan 0.000 0.446 460 L N -0.608 120.596 121.223 -0.031 0.000 2.027 460 L HA -0.166 4.174 4.340 -0.001 0.000 0.206 460 L C 2.526 179.496 176.870 0.167 0.000 1.074 460 L CA 1.148 56.038 54.840 0.083 0.000 0.745 460 L CB -0.435 41.647 42.059 0.038 0.000 0.898 460 L HN 0.255 nan 8.230 nan 0.000 0.433 461 K N 0.522 120.923 120.400 0.001 0.000 2.001 461 K HA -0.197 4.123 4.320 -0.001 0.000 0.214 461 K C 2.183 178.825 176.600 0.070 0.000 1.050 461 K CA 1.744 58.041 56.287 0.016 0.000 0.934 461 K CB -0.857 31.616 32.500 -0.045 0.000 0.718 461 K HN 0.271 nan 8.250 nan 0.000 0.443 462 A N 0.978 123.830 122.820 0.052 0.000 1.892 462 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 462 A C 2.140 179.663 177.584 -0.102 0.000 1.188 462 A CA 1.945 53.997 52.037 0.026 0.000 0.631 462 A CB -1.170 17.712 19.000 -0.197 0.000 0.822 462 A HN 0.622 nan 8.150 nan 0.000 0.447 463 W N 0.598 121.740 121.300 -0.263 0.000 2.363 463 W HA -0.193 4.467 4.660 -0.000 0.000 0.296 463 W C 2.117 178.541 176.519 -0.158 0.000 1.212 463 W CA 1.948 59.150 57.345 -0.238 0.000 1.260 463 W CB -0.285 29.046 29.460 -0.216 0.000 1.131 463 W HN 0.469 nan 8.180 nan 0.000 0.530 464 Q N -0.252 119.362 119.800 -0.309 0.000 2.172 464 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 464 Q C 2.275 178.093 176.000 -0.304 0.000 0.964 464 Q CA 1.755 57.269 55.803 -0.482 0.000 0.855 464 Q CB -0.248 28.386 28.738 -0.172 0.000 0.918 464 Q HN 0.215 nan 8.270 nan 0.000 0.444 465 S N 0.096 115.704 115.700 -0.154 0.000 2.406 465 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 465 S C 2.048 176.519 174.600 -0.215 0.000 1.020 465 S CA 0.724 58.881 58.200 -0.071 0.000 0.965 465 S CB 0.006 63.313 63.200 0.178 0.000 0.798 465 S HN 0.125 nan 8.310 nan 0.000 0.488 466 V N 1.818 121.526 119.914 -0.342 0.000 2.515 466 V HA -0.092 4.028 4.120 -0.001 0.000 0.250 466 V C 2.343 178.248 176.094 -0.314 0.000 1.058 466 V CA 1.440 63.519 62.300 -0.369 0.000 1.064 466 V CB -0.438 31.157 31.823 -0.380 0.000 0.675 466 V HN 0.385 nan 8.190 nan 0.000 0.461 467 K N -0.566 119.590 120.400 -0.405 0.000 2.148 467 K HA -0.176 4.143 4.320 -0.001 0.000 0.204 467 K C 2.264 178.714 176.600 -0.250 0.000 1.050 467 K CA 1.369 57.421 56.287 -0.392 0.000 0.942 467 K CB 0.025 32.140 32.500 -0.640 0.000 0.724 467 K HN 0.551 nan 8.250 nan 0.000 0.446 468 Q N -0.247 119.427 119.800 -0.210 0.000 2.036 468 Q HA -0.026 4.314 4.340 -0.001 0.000 0.195 468 Q C 1.423 177.364 176.000 -0.098 0.000 0.971 468 Q CA 1.059 56.785 55.803 -0.129 0.000 0.826 468 Q CB 0.104 28.788 28.738 -0.091 0.000 0.896 468 Q HN 0.213 nan 8.270 nan 0.000 0.449 469 N N -0.329 118.313 118.700 -0.097 0.000 2.515 469 N HA 0.033 4.773 4.740 -0.001 0.000 0.185 469 N C 0.395 175.853 175.510 -0.087 0.000 1.109 469 N CA 0.850 53.859 53.050 -0.069 0.000 0.903 469 N CB 0.602 39.063 38.487 -0.043 0.000 0.969 469 N HN 0.207 nan 8.380 nan 0.000 0.450 470 A N -1.224 121.527 122.820 -0.116 0.000 2.606 470 A HA 0.626 4.946 4.320 -0.001 0.000 0.230 470 A C 0.660 178.189 177.584 -0.091 0.000 1.279 470 A CA 0.341 52.315 52.037 -0.105 0.000 1.010 470 A CB 0.285 19.202 19.000 -0.138 0.000 1.271 470 A HN 0.234 nan 8.150 nan 0.000 0.584 471 G N -0.096 108.641 108.800 -0.105 0.000 2.617 471 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.686 471 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.686 471 G C -0.014 174.822 174.900 -0.108 0.000 1.214 471 G CA -0.147 44.900 45.100 -0.089 0.000 0.796 471 G HN 0.132 nan 8.290 nan 0.000 0.654 472 N N -0.207 118.434 118.700 -0.098 0.000 2.364 472 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 472 N C 0.637 176.110 175.510 -0.062 0.000 1.022 472 N CA 1.196 54.182 53.050 -0.107 0.000 0.883 472 N CB 0.198 38.636 38.487 -0.081 0.000 0.965 472 N HN 0.518 nan 8.380 nan 0.000 0.438 473 D N 0.139 120.514 120.400 -0.041 0.000 2.340 473 D HA 0.167 4.807 4.640 -0.001 0.000 0.217 473 D C 1.451 177.746 176.300 -0.008 0.000 1.081 473 D CA -0.084 53.908 54.000 -0.013 0.000 0.842 473 D CB 0.369 41.164 40.800 -0.007 0.000 0.934 473 D HN 0.139 nan 8.370 nan 0.000 0.511 474 A N 1.720 124.520 122.820 -0.033 0.000 1.898 474 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 474 A C -0.258 177.335 177.584 0.016 0.000 1.181 474 A CA 1.041 53.063 52.037 -0.026 0.000 0.620 474 A CB -1.155 17.796 19.000 -0.082 0.000 0.819 474 A HN 0.137 nan 8.150 nan 0.000 0.442 475 P HA -0.195 nan 4.420 nan 0.000 0.214 475 P C 1.629 178.996 177.300 0.111 0.000 1.163 475 P CA 1.686 64.838 63.100 0.087 0.000 0.883 475 P CB -0.109 31.700 31.700 0.180 0.000 0.788 476 K N 0.503 120.943 120.400 0.067 0.000 2.044 476 K HA -0.242 4.078 4.320 -0.001 0.000 0.210 476 K C 1.925 178.570 176.600 0.076 0.000 1.049 476 K CA 1.999 58.324 56.287 0.063 0.000 0.927 476 K CB -0.306 32.220 32.500 0.044 0.000 0.713 476 K HN -0.060 nan 8.250 nan 0.000 0.443 477 K N -0.171 120.263 120.400 0.058 0.000 2.032 477 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 477 K C 2.000 178.619 176.600 0.032 0.000 1.048 477 K CA 1.918 58.223 56.287 0.029 0.000 0.927 477 K CB -0.359 32.154 32.500 0.022 0.000 0.712 477 K HN 0.152 nan 8.250 nan 0.000 0.441 478 F N 1.211 121.131 119.950 -0.050 0.000 2.069 478 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 478 F C 2.166 177.919 175.800 -0.078 0.000 1.113 478 F CA 1.777 59.743 58.000 -0.056 0.000 1.214 478 F CB -0.282 38.696 39.000 -0.036 0.000 0.978 478 F HN 0.033 nan 8.300 nan 0.000 0.474 479 A N -0.011 122.875 122.820 0.111 0.000 1.930 479 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 479 A C 2.245 179.717 177.584 -0.187 0.000 1.175 479 A CA 1.440 53.458 52.037 -0.031 0.000 0.627 479 A CB -1.451 17.635 19.000 0.143 0.000 0.815 479 A HN 0.481 nan 8.150 nan 0.000 0.443 480 A N -0.620 122.138 122.820 -0.104 0.000 2.121 480 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 480 A C 1.975 179.404 177.584 -0.258 0.000 1.154 480 A CA 1.289 53.242 52.037 -0.140 0.000 0.679 480 A CB -0.248 18.718 19.000 -0.056 0.000 0.795 480 A HN 0.378 nan 8.150 nan 0.000 0.458 481 K N -0.491 119.721 120.400 -0.314 0.000 2.217 481 K HA 0.090 4.409 4.320 -0.001 0.000 0.202 481 K C 0.890 177.149 176.600 -0.569 0.000 1.051 481 K CA 0.717 56.803 56.287 -0.336 0.000 0.952 481 K CB -0.139 32.160 32.500 -0.336 0.000 0.736 481 K HN 0.514 nan 8.250 nan 0.000 0.453 482 L N -0.152 120.683 121.223 -0.647 0.000 2.653 482 L HA 0.171 4.511 4.340 -0.001 0.000 0.231 482 L C 0.968 177.435 176.870 -0.672 0.000 1.153 482 L CA 0.136 54.541 54.840 -0.725 0.000 0.933 482 L CB 0.295 41.922 42.059 -0.720 0.000 1.175 482 L HN 0.282 nan 8.230 nan 0.000 0.473 483 G N 0.309 108.713 108.800 -0.661 0.000 2.176 483 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.253 483 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.253 483 G C 0.237 174.939 174.900 -0.329 0.000 0.979 483 G CA -0.260 44.621 45.100 -0.365 0.000 0.641 483 G HN 0.232 nan 8.290 nan 0.000 0.530 484 L N 1.969 122.916 121.223 -0.461 0.000 2.315 484 L HA 0.366 4.706 4.340 -0.001 0.000 0.278 484 L C -0.038 176.723 176.870 -0.183 0.000 1.088 484 L CA -0.714 53.747 54.840 -0.631 0.000 0.899 484 L CB 0.147 41.684 42.059 -0.870 0.000 1.277 484 L HN 0.109 nan 8.230 nan 0.000 0.431 485 N N 2.183 120.864 118.700 -0.033 0.000 2.489 485 N HA 0.466 5.206 4.740 -0.001 0.000 0.284 485 N C -1.136 174.348 175.510 -0.044 0.000 1.158 485 N CA -0.376 52.701 53.050 0.045 0.000 0.965 485 N CB 1.935 40.437 38.487 0.025 0.000 1.195 485 N HN 0.230 nan 8.380 nan 0.000 0.506 486 Y N 0.026 120.385 120.300 0.098 0.000 2.346 486 Y HA 0.099 4.649 4.550 -0.001 0.000 0.332 486 Y C 1.169 177.093 175.900 0.039 0.000 0.985 486 Y CA -0.659 57.486 58.100 0.076 0.000 1.112 486 Y CB 1.817 40.325 38.460 0.081 0.000 1.170 486 Y HN 0.540 nan 8.280 nan 0.000 0.447 487 E N 2.153 122.431 120.200 0.130 0.000 2.118 487 E HA -0.042 4.308 4.350 -0.001 0.000 0.195 487 E C 1.068 177.725 176.600 0.095 0.000 0.992 487 E CA 1.781 58.229 56.400 0.081 0.000 0.804 487 E CB 0.110 29.834 29.700 0.040 0.000 0.741 487 E HN 0.896 nan 8.360 nan 0.000 0.458 488 G N -1.320 107.555 108.800 0.124 0.000 3.247 488 G HA2 0.248 4.208 3.960 -0.001 0.000 0.199 488 G HA3 0.248 4.208 3.960 -0.001 0.000 0.199 488 G C -1.057 173.900 174.900 0.095 0.000 1.172 488 G CA -0.472 44.685 45.100 0.094 0.000 0.844 488 G HN -0.018 nan 8.290 nan 0.000 0.619 489 D N 0.201 120.642 120.400 0.068 0.000 2.372 489 D HA 0.274 4.913 4.640 -0.001 0.000 0.243 489 D C 0.086 176.392 176.300 0.010 0.000 1.121 489 D CA 0.239 54.268 54.000 0.048 0.000 0.898 489 D CB 1.250 42.084 40.800 0.056 0.000 1.202 489 D HN 0.092 nan 8.370 nan 0.000 0.428 490 I N 2.497 123.047 120.570 -0.033 0.000 2.313 490 I HA 0.243 4.412 4.170 -0.001 0.000 0.286 490 I C 1.156 177.253 176.117 -0.032 0.000 1.091 490 I CA -0.422 60.787 61.300 -0.153 0.000 1.216 490 I CB 0.671 38.502 38.000 -0.282 0.000 1.434 490 I HN 0.202 nan 8.210 nan 0.000 0.487 491 G N 6.635 115.392 108.800 -0.072 0.000 2.621 491 G HA2 0.238 4.198 3.960 -0.001 0.000 0.271 491 G HA3 0.238 4.198 3.960 -0.001 0.000 0.271 491 G C -1.392 173.255 174.900 -0.422 0.000 1.236 491 G CA -0.876 44.187 45.100 -0.062 0.000 0.958 491 G HN 0.368 nan 8.290 nan 0.000 0.512 492 P HA -0.131 nan 4.420 nan 0.000 0.221 492 P C 1.843 178.859 177.300 -0.474 0.000 1.145 492 P CA 1.432 64.075 63.100 -0.761 0.000 0.795 492 P CB 0.279 31.649 31.700 -0.550 0.000 0.775 493 S N 0.791 116.409 115.700 -0.137 0.000 2.338 493 S HA -0.132 4.338 4.470 -0.001 0.000 0.218 493 S C 1.915 176.485 174.600 -0.050 0.000 1.032 493 S CA 1.164 59.384 58.200 0.034 0.000 0.999 493 S CB -0.709 62.565 63.200 0.124 0.000 0.905 493 S HN 0.153 nan 8.310 nan 0.000 0.439 494 E N 1.030 121.175 120.200 -0.092 0.000 2.204 494 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 494 E C 2.205 178.726 176.600 -0.132 0.000 0.990 494 E CA 0.957 57.334 56.400 -0.038 0.000 0.821 494 E CB -0.786 28.914 29.700 -0.000 0.000 0.750 494 E HN 0.494 nan 8.360 nan 0.000 0.477 495 V N 1.667 121.359 119.914 -0.370 0.000 2.343 495 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 495 V C 2.286 178.246 176.094 -0.223 0.000 1.051 495 V CA 1.329 63.362 62.300 -0.446 0.000 1.036 495 V CB -0.393 30.909 31.823 -0.868 0.000 0.654 495 V HN 0.224 nan 8.190 nan 0.000 0.451 496 L N 0.116 121.240 121.223 -0.164 0.000 2.629 496 L HA 0.314 4.654 4.340 -0.001 0.000 0.230 496 L C 1.591 178.483 176.870 0.037 0.000 1.151 496 L CA 0.785 55.604 54.840 -0.035 0.000 0.924 496 L CB -0.190 41.884 42.059 0.024 0.000 1.137 496 L HN 0.579 nan 8.230 nan 0.000 0.457 497 G N -0.576 108.246 108.800 0.036 0.000 2.175 497 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.244 497 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.244 497 G C 0.552 175.512 174.900 0.100 0.000 0.982 497 G CA -0.130 45.018 45.100 0.079 0.000 0.641 497 G HN 0.505 nan 8.290 nan 0.000 0.527 498 G N -0.833 108.025 108.800 0.096 0.000 2.510 498 G HA2 0.685 4.645 3.960 -0.001 0.000 0.280 498 G HA3 0.685 4.645 3.960 -0.001 0.000 0.280 498 G C 1.119 176.071 174.900 0.086 0.000 1.386 498 G CA 0.948 46.111 45.100 0.105 0.000 1.047 498 G HN 1.355 nan 8.290 nan 0.000 0.527 499 S N -1.309 114.439 115.700 0.081 0.000 4.108 499 S HA -0.335 4.135 4.470 -0.001 0.000 0.550 499 S C 2.070 176.694 174.600 0.040 0.000 1.916 499 S CA 1.918 60.157 58.200 0.066 0.000 4.207 499 S CB -1.492 61.753 63.200 0.075 0.000 0.522 499 S HN 1.892 nan 8.310 nan 0.000 0.534 500 A N 0.399 123.259 122.820 0.067 0.000 2.239 500 A HA 0.320 4.639 4.320 -0.001 0.000 0.209 500 A C 1.167 178.696 177.584 -0.091 0.000 1.171 500 A CA 1.014 53.065 52.037 0.024 0.000 0.768 500 A CB -0.323 18.767 19.000 0.150 0.000 0.790 500 A HN 0.521 nan 8.150 nan 0.000 0.478 501 S N 1.775 117.486 115.700 0.019 0.000 4.183 501 S HA 0.171 4.641 4.470 -0.001 0.000 0.195 501 S C -0.347 174.097 174.600 -0.261 0.000 1.421 501 S CA -0.042 58.136 58.200 -0.037 0.000 0.920 501 S CB -0.490 62.831 63.200 0.202 0.000 1.525 501 S HN 0.569 nan 8.310 nan 0.000 0.447 502 E N 1.547 121.338 120.200 -0.682 0.000 2.191 502 E HA 0.510 4.860 4.350 -0.001 0.000 0.263 502 E C -1.080 174.984 176.600 -0.894 0.000 0.881 502 E CA -0.382 55.713 56.400 -0.508 0.000 0.757 502 E CB 1.376 30.889 29.700 -0.312 0.000 1.147 502 E HN 0.322 nan 8.360 nan 0.000 0.414 503 F N 0.210 120.129 119.950 -0.051 0.000 2.643 503 F HA 0.274 4.801 4.527 -0.001 0.000 0.314 503 F C 0.521 176.347 175.800 0.043 0.000 1.096 503 F CA -1.112 56.851 58.000 -0.062 0.000 0.953 503 F CB 1.725 40.667 39.000 -0.097 0.000 1.345 503 F HN 0.297 nan 8.300 nan 0.000 0.468 504 S N 0.622 116.463 115.700 0.235 0.000 2.617 504 S HA 0.342 4.811 4.470 -0.001 0.000 0.269 504 S C -2.257 172.577 174.600 0.391 0.000 1.292 504 S CA -1.068 57.261 58.200 0.215 0.000 1.010 504 S CB 1.505 64.765 63.200 0.100 0.000 0.944 504 S HN 0.344 nan 8.310 nan 0.000 0.536 505 P HA -0.086 nan 4.420 nan 0.000 0.216 505 P C 1.375 178.845 177.300 0.284 0.000 1.150 505 P CA 1.465 64.865 63.100 0.500 0.000 0.843 505 P CB -0.294 31.610 31.700 0.341 0.000 0.787 506 T N -0.803 113.869 114.554 0.196 0.000 2.821 506 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 506 T C 1.818 176.593 174.700 0.125 0.000 1.046 506 T CA 1.229 63.408 62.100 0.132 0.000 1.139 506 T CB -0.571 68.390 68.868 0.155 0.000 0.871 506 T HN 0.319 nan 8.240 nan 0.000 0.454 507 Q N 0.303 120.185 119.800 0.137 0.000 2.079 507 Q HA 0.043 4.383 4.340 -0.001 0.000 0.200 507 Q C 2.419 178.432 176.000 0.022 0.000 0.974 507 Q CA 0.992 56.837 55.803 0.071 0.000 0.840 507 Q CB -0.280 28.502 28.738 0.073 0.000 0.898 507 Q HN 0.451 nan 8.270 nan 0.000 0.430 508 L N 0.081 121.366 121.223 0.102 0.000 2.093 508 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 508 L C 2.519 179.578 176.870 0.315 0.000 1.085 508 L CA 0.861 55.805 54.840 0.174 0.000 0.755 508 L CB -0.739 41.451 42.059 0.219 0.000 0.904 508 L HN 0.215 nan 8.230 nan 0.000 0.435 509 A N -0.245 122.721 122.820 0.243 0.000 1.908 509 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 509 A C 2.536 180.212 177.584 0.154 0.000 1.181 509 A CA 2.231 54.400 52.037 0.221 0.000 0.627 509 A CB -0.616 18.471 19.000 0.144 0.000 0.818 509 A HN 0.383 nan 8.150 nan 0.000 0.445 510 S N -0.346 115.391 115.700 0.062 0.000 2.356 510 S HA -0.061 4.409 4.470 -0.001 0.000 0.223 510 S C 2.342 176.919 174.600 -0.038 0.000 1.032 510 S CA 1.283 59.462 58.200 -0.035 0.000 1.005 510 S CB -0.520 62.647 63.200 -0.056 0.000 0.867 510 S HN 0.823 nan 8.310 nan 0.000 0.449 511 A N 0.692 123.460 122.820 -0.088 0.000 1.877 511 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 511 A C 1.893 179.331 177.584 -0.245 0.000 1.186 511 A CA 1.433 53.248 52.037 -0.371 0.000 0.620 511 A CB -0.912 17.523 19.000 -0.940 0.000 0.822 511 A HN 0.485 nan 8.150 nan 0.000 0.443 512 F N 0.014 119.977 119.950 0.021 0.000 2.206 512 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 512 F C 2.754 178.444 175.800 -0.183 0.000 1.090 512 F CA 0.900 58.916 58.000 0.027 0.000 1.323 512 F CB -0.281 38.820 39.000 0.168 0.000 1.028 512 F HN 0.253 nan 8.300 nan 0.000 0.492 513 A N 0.126 122.999 122.820 0.089 0.000 2.024 513 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 513 A C 2.367 179.909 177.584 -0.069 0.000 1.164 513 A CA 1.664 53.713 52.037 0.020 0.000 0.643 513 A CB -1.170 17.845 19.000 0.026 0.000 0.806 513 A HN 0.336 nan 8.150 nan 0.000 0.451 514 A N 0.337 123.099 122.820 -0.096 0.000 1.845 514 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 514 A C 2.077 179.576 177.584 -0.141 0.000 1.195 514 A CA 1.532 53.509 52.037 -0.099 0.000 0.616 514 A CB -0.702 18.240 19.000 -0.096 0.000 0.832 514 A HN 0.490 nan 8.150 nan 0.000 0.443 515 I N -0.006 120.429 120.570 -0.225 0.000 2.185 515 I HA -0.355 3.815 4.170 -0.001 0.000 0.246 515 I C 2.686 178.548 176.117 -0.424 0.000 1.088 515 I CA 1.328 62.421 61.300 -0.345 0.000 1.347 515 I CB -0.300 37.366 38.000 -0.556 0.000 1.041 515 I HN 0.374 nan 8.210 nan 0.000 0.415 516 A N 1.057 123.611 122.820 -0.445 0.000 2.239 516 A HA -0.109 4.211 4.320 -0.001 0.000 0.209 516 A C 1.131 178.752 177.584 0.063 0.000 1.171 516 A CA 1.482 53.389 52.037 -0.217 0.000 0.768 516 A CB -0.602 18.432 19.000 0.057 0.000 0.790 516 A HN 0.697 nan 8.150 nan 0.000 0.478 517 N N -3.249 115.458 118.700 0.011 0.000 2.381 517 N HA 0.279 5.018 4.740 -0.001 0.000 0.257 517 N C 0.546 176.092 175.510 0.060 0.000 1.409 517 N CA 0.610 53.707 53.050 0.078 0.000 0.836 517 N CB -0.316 38.208 38.487 0.061 0.000 1.384 517 N HN 0.600 nan 8.380 nan 0.000 0.490 518 G N -0.932 107.900 108.800 0.053 0.000 2.175 518 G HA2 0.053 4.012 3.960 -0.001 0.000 0.244 518 G HA3 0.053 4.012 3.960 -0.001 0.000 0.244 518 G C 0.809 175.718 174.900 0.015 0.000 0.982 518 G CA 0.336 45.469 45.100 0.056 0.000 0.641 518 G HN 1.510 nan 8.290 nan 0.000 0.527 519 G N -1.500 107.291 108.800 -0.016 0.000 2.134 519 G HA2 0.183 4.143 3.960 -0.001 0.000 0.209 519 G HA3 0.183 4.143 3.960 -0.001 0.000 0.209 519 G C 0.483 175.365 174.900 -0.031 0.000 0.993 519 G CA 1.286 46.362 45.100 -0.040 0.000 0.669 519 G HN 2.298 nan 8.290 nan 0.000 0.519 520 T N -0.288 114.258 114.554 -0.013 0.000 2.767 520 T HA 0.563 4.912 4.350 -0.001 0.000 0.288 520 T C 0.042 174.731 174.700 -0.019 0.000 0.963 520 T CA -0.553 61.546 62.100 -0.002 0.000 1.019 520 T CB 0.904 69.778 68.868 0.010 0.000 0.923 520 T HN 0.852 nan 8.240 nan 0.000 0.468 521 Y N 5.272 125.461 120.300 -0.186 0.000 2.304 521 Y HA 0.538 5.088 4.550 -0.000 0.000 0.328 521 Y C -0.262 175.505 175.900 -0.223 0.000 1.123 521 Y CA -0.635 57.309 58.100 -0.260 0.000 1.218 521 Y CB 0.793 39.008 38.460 -0.408 0.000 1.207 521 Y HN 0.633 nan 8.280 nan 0.000 0.495 522 N N 5.275 123.413 118.700 -0.937 0.000 2.549 522 N HA 0.070 4.810 4.740 -0.001 0.000 0.281 522 N C -1.682 173.290 175.510 -0.896 0.000 1.084 522 N CA -0.681 51.955 53.050 -0.689 0.000 0.862 522 N CB 1.067 39.395 38.487 -0.265 0.000 1.333 522 N HN 0.755 nan 8.380 nan 0.000 0.523 523 N N 1.265 119.498 118.700 -0.778 0.000 2.411 523 N HA 0.049 4.788 4.740 -0.001 0.000 0.261 523 N C -0.068 175.414 175.510 -0.047 0.000 1.248 523 N CA -0.064 52.818 53.050 -0.279 0.000 0.885 523 N CB 0.607 39.148 38.487 0.090 0.000 1.062 523 N HN 0.535 nan 8.380 nan 0.000 0.471 524 A N 3.686 126.489 122.820 -0.028 0.000 2.540 524 A HA 0.248 4.567 4.320 -0.001 0.000 0.239 524 A C -0.565 177.093 177.584 0.123 0.000 1.061 524 A CA 0.211 52.235 52.037 -0.022 0.000 0.758 524 A CB -0.433 18.564 19.000 -0.005 0.000 0.991 524 A HN 0.998 nan 8.150 nan 0.000 0.502 525 H N -0.868 118.183 119.070 -0.032 0.000 2.966 525 H HA 0.555 5.111 4.556 -0.000 0.000 0.347 525 H C 0.214 175.572 175.328 0.051 0.000 1.048 525 H CA -0.219 55.862 56.048 0.055 0.000 1.295 525 H CB 1.118 30.895 29.762 0.024 0.000 1.744 525 H HN 0.384 nan 8.280 nan 0.000 0.513 526 S N 3.004 118.792 115.700 0.147 0.000 2.475 526 S HA 0.196 4.666 4.470 -0.001 0.000 0.224 526 S C 0.594 175.267 174.600 0.121 0.000 1.042 526 S CA -0.065 58.178 58.200 0.072 0.000 0.935 526 S CB 0.098 63.321 63.200 0.038 0.000 0.801 526 S HN 0.567 nan 8.310 nan 0.000 0.509 527 I N 2.181 122.796 120.570 0.074 0.000 2.365 527 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 527 I C 1.249 177.427 176.117 0.102 0.000 1.004 527 I CA -0.420 60.863 61.300 -0.028 0.000 1.311 527 I CB 1.544 39.269 38.000 -0.457 0.000 1.401 527 I HN 0.225 nan 8.210 nan 0.000 0.491 528 Q N 5.028 124.919 119.800 0.152 0.000 2.107 528 Q HA 0.051 4.390 4.340 -0.001 0.000 0.195 528 Q C -0.169 175.971 176.000 0.233 0.000 0.964 528 Q CA 0.960 56.884 55.803 0.201 0.000 0.833 528 Q CB 0.402 29.247 28.738 0.178 0.000 0.910 528 Q HN 0.643 nan 8.270 nan 0.000 0.465 529 K N -1.243 119.301 120.400 0.241 0.000 2.625 529 K HA 0.481 4.801 4.320 -0.001 0.000 0.284 529 K C -1.182 175.625 176.600 0.345 0.000 0.984 529 K CA -0.848 55.633 56.287 0.324 0.000 0.865 529 K CB 1.507 34.096 32.500 0.148 0.000 1.468 529 K HN -0.057 nan 8.250 nan 0.000 0.407 530 V N -1.211 118.950 119.914 0.412 0.000 2.628 530 V HA 0.751 4.871 4.120 -0.001 0.000 0.306 530 V C -0.741 175.507 176.094 0.257 0.000 1.045 530 V CA -0.793 61.724 62.300 0.360 0.000 0.905 530 V CB 1.695 33.767 31.823 0.414 0.000 0.997 530 V HN 0.549 nan 8.190 nan 0.000 0.436 531 V N 4.281 124.340 119.914 0.242 0.000 2.357 531 V HA 0.486 4.606 4.120 -0.001 0.000 0.284 531 V C 0.825 176.996 176.094 0.129 0.000 1.018 531 V CA 0.170 62.559 62.300 0.148 0.000 0.841 531 V CB 1.573 33.473 31.823 0.128 0.000 0.991 531 V HN 1.217 nan 8.190 nan 0.000 0.437 532 T N 1.969 116.575 114.554 0.087 0.000 2.813 532 T HA 0.206 4.556 4.350 -0.001 0.000 0.297 532 T C 1.247 175.976 174.700 0.049 0.000 1.036 532 T CA -0.235 61.904 62.100 0.064 0.000 1.044 532 T CB 0.963 69.837 68.868 0.010 0.000 0.993 532 T HN 0.578 nan 8.240 nan 0.000 0.535 533 R N 0.979 121.503 120.500 0.040 0.000 2.119 533 R HA -0.188 4.152 4.340 -0.001 0.000 0.246 533 R C 2.008 178.332 176.300 0.039 0.000 1.146 533 R CA 2.557 58.682 56.100 0.041 0.000 0.962 533 R CB -0.589 29.732 30.300 0.035 0.000 0.863 533 R HN 0.909 nan 8.270 nan 0.000 0.442 534 D N -2.533 117.884 120.400 0.029 0.000 2.077 534 D HA -0.079 4.561 4.640 -0.001 0.000 0.196 534 D C 1.296 177.614 176.300 0.030 0.000 0.986 534 D CA 1.673 55.693 54.000 0.034 0.000 0.829 534 D CB -0.145 40.676 40.800 0.035 0.000 0.983 534 D HN 0.466 nan 8.370 nan 0.000 0.453 535 G N 0.561 109.374 108.800 0.021 0.000 4.470 535 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.220 535 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.220 535 G C -0.217 174.685 174.900 0.004 0.000 0.780 535 G CA -0.183 44.926 45.100 0.016 0.000 0.977 535 G HN 0.365 nan 8.290 nan 0.000 0.749 536 E N 1.029 121.229 120.200 -0.001 0.000 2.366 536 E HA 0.502 4.851 4.350 -0.001 0.000 0.266 536 E C -0.702 175.895 176.600 -0.005 0.000 1.051 536 E CA 0.076 56.468 56.400 -0.014 0.000 0.884 536 E CB 0.651 30.330 29.700 -0.035 0.000 1.006 536 E HN -0.026 nan 8.360 nan 0.000 0.417 537 T N 5.315 119.859 114.554 -0.017 0.000 2.893 537 T HA 0.323 4.672 4.350 -0.001 0.000 0.324 537 T C -0.492 174.202 174.700 -0.009 0.000 1.082 537 T CA -0.543 61.553 62.100 -0.007 0.000 0.983 537 T CB -0.076 68.773 68.868 -0.033 0.000 1.005 537 T HN 0.309 nan 8.240 nan 0.000 0.475 538 I N 3.554 124.137 120.570 0.022 0.000 2.396 538 I HA 0.178 4.348 4.170 -0.001 0.000 0.289 538 I C 0.750 176.890 176.117 0.037 0.000 1.056 538 I CA -0.212 61.077 61.300 -0.018 0.000 1.365 538 I CB 0.454 38.429 38.000 -0.042 0.000 1.407 538 I HN 0.354 nan 8.210 nan 0.000 0.509 539 E N 6.002 126.187 120.200 -0.026 0.000 2.200 539 E HA 0.250 4.599 4.350 -0.001 0.000 0.283 539 E C -1.100 175.495 176.600 -0.008 0.000 1.015 539 E CA -0.459 55.962 56.400 0.035 0.000 0.819 539 E CB 1.068 30.769 29.700 0.000 0.000 1.081 539 E HN 0.328 nan 8.360 nan 0.000 0.397 540 Y N 1.914 122.248 120.300 0.057 0.000 2.320 540 Y HA 0.156 4.706 4.550 -0.000 0.000 0.324 540 Y C 0.907 176.829 175.900 0.038 0.000 1.190 540 Y CA -0.210 57.932 58.100 0.069 0.000 1.215 540 Y CB 1.064 39.595 38.460 0.119 0.000 1.221 540 Y HN 0.414 nan 8.280 nan 0.000 0.486 541 D N 0.835 121.318 120.400 0.137 0.000 2.531 541 D HA 0.241 4.880 4.640 -0.001 0.000 0.244 541 D C -1.197 175.113 176.300 0.016 0.000 1.090 541 D CA -0.585 53.419 54.000 0.006 0.000 0.989 541 D CB 1.855 42.596 40.800 -0.099 0.000 1.433 541 D HN 0.725 nan 8.370 nan 0.000 0.492 542 H N -2.092 116.890 119.070 -0.146 0.000 2.797 542 H HA 0.482 5.037 4.556 -0.000 0.000 0.362 542 H C -0.723 174.558 175.328 -0.079 0.000 1.183 542 H CA -0.666 55.303 56.048 -0.133 0.000 1.197 542 H CB 0.725 30.270 29.762 -0.361 0.000 1.835 542 H HN 0.280 nan 8.280 nan 0.000 0.567 543 T N 1.352 115.964 114.554 0.096 0.000 2.851 543 T HA 0.316 4.666 4.350 -0.001 0.000 0.298 543 T C 0.270 175.024 174.700 0.090 0.000 0.977 543 T CA -0.178 61.982 62.100 0.101 0.000 1.126 543 T CB 0.576 69.588 68.868 0.240 0.000 0.916 543 T HN 0.607 nan 8.240 nan 0.000 0.529 544 S N 2.483 118.195 115.700 0.021 0.000 2.556 544 S HA 0.683 5.153 4.470 -0.001 0.000 0.271 544 S C -1.526 173.101 174.600 0.045 0.000 1.135 544 S CA -0.813 57.368 58.200 -0.032 0.000 0.858 544 S CB 1.157 64.330 63.200 -0.045 0.000 1.114 544 S HN 1.103 nan 8.310 nan 0.000 0.468 545 H N 0.429 119.577 119.070 0.131 0.000 2.906 545 H HA 0.247 4.802 4.556 -0.000 0.000 0.265 545 H C -1.695 173.665 175.328 0.053 0.000 1.278 545 H CA -0.969 55.120 56.048 0.067 0.000 1.549 545 H CB 0.123 29.908 29.762 0.038 0.000 1.908 545 H HN 0.614 nan 8.280 nan 0.000 0.494 546 K N 1.052 121.566 120.400 0.188 0.000 2.491 546 K HA 0.191 4.511 4.320 -0.001 0.000 0.279 546 K C 0.689 177.362 176.600 0.122 0.000 1.026 546 K CA 0.885 57.232 56.287 0.100 0.000 1.070 546 K CB 0.868 33.395 32.500 0.046 0.000 0.887 546 K HN 0.642 nan 8.250 nan 0.000 0.481 547 A N 4.661 127.493 122.820 0.021 0.000 2.035 547 A HA 0.118 4.438 4.320 -0.001 0.000 0.208 547 A C 0.600 178.043 177.584 -0.235 0.000 1.206 547 A CA 0.397 52.361 52.037 -0.121 0.000 0.773 547 A CB 0.218 19.096 19.000 -0.203 0.000 0.878 547 A HN 0.795 nan 8.150 nan 0.000 0.469 548 M N -1.598 117.916 119.600 -0.144 0.000 2.578 548 M HA 0.539 5.018 4.480 -0.001 0.000 0.276 548 M C -0.802 175.442 176.300 -0.094 0.000 1.245 548 M CA -0.668 54.576 55.300 -0.094 0.000 0.871 548 M CB 1.763 34.350 32.600 -0.022 0.000 1.722 548 M HN 0.045 nan 8.290 nan 0.000 0.473 549 S N 0.102 115.704 115.700 -0.163 0.000 2.585 549 S HA 0.121 4.591 4.470 -0.001 0.000 0.273 549 S C 0.575 175.022 174.600 -0.255 0.000 1.339 549 S CA 0.144 58.212 58.200 -0.219 0.000 1.028 549 S CB 0.524 63.543 63.200 -0.303 0.000 0.906 549 S HN 0.824 nan 8.310 nan 0.000 0.528 550 D N 1.685 122.034 120.400 -0.085 0.000 2.149 550 D HA -0.309 4.330 4.640 -0.001 0.000 0.194 550 D C 1.666 178.006 176.300 0.067 0.000 1.001 550 D CA 2.233 56.243 54.000 0.016 0.000 0.849 550 D CB -0.973 39.872 40.800 0.075 0.000 0.939 550 D HN 0.874 nan 8.370 nan 0.000 0.449 551 Y N -0.002 120.361 120.300 0.105 0.000 2.200 551 Y HA 0.040 4.589 4.550 -0.001 0.000 0.290 551 Y C 2.522 178.521 175.900 0.164 0.000 1.137 551 Y CA 1.154 59.338 58.100 0.140 0.000 1.163 551 Y CB -1.174 37.349 38.460 0.105 0.000 0.988 551 Y HN -0.132 nan 8.280 nan 0.000 0.518 552 T N 1.195 115.567 114.554 -0.303 0.000 2.652 552 T HA -0.258 4.091 4.350 -0.001 0.000 0.267 552 T C 2.274 176.986 174.700 0.020 0.000 1.039 552 T CA 2.046 64.087 62.100 -0.097 0.000 1.153 552 T CB -0.795 67.956 68.868 -0.195 0.000 0.863 552 T HN 0.598 nan 8.240 nan 0.000 0.428 553 A N 0.337 123.156 122.820 -0.001 0.000 1.883 553 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 553 A C 2.117 179.727 177.584 0.044 0.000 1.186 553 A CA 1.874 53.915 52.037 0.006 0.000 0.624 553 A CB -1.096 17.900 19.000 -0.007 0.000 0.822 553 A HN 0.671 nan 8.150 nan 0.000 0.444 554 Y N -0.261 120.053 120.300 0.023 0.000 2.242 554 Y HA -0.144 4.405 4.550 -0.001 0.000 0.291 554 Y C 2.341 178.293 175.900 0.087 0.000 1.137 554 Y CA 2.040 60.182 58.100 0.070 0.000 1.181 554 Y CB -0.203 38.328 38.460 0.119 0.000 0.989 554 Y HN 0.259 nan 8.280 nan 0.000 0.527 555 M N -1.087 118.576 119.600 0.105 0.000 2.132 555 M HA -0.176 4.303 4.480 -0.001 0.000 0.263 555 M C 1.851 178.142 176.300 -0.015 0.000 1.065 555 M CA 1.046 56.368 55.300 0.036 0.000 1.122 555 M CB -0.300 32.403 32.600 0.172 0.000 1.365 555 M HN 0.298 nan 8.290 nan 0.000 0.411 556 L N 0.467 121.688 121.223 -0.003 0.000 1.994 556 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 556 L C 2.799 179.666 176.870 -0.005 0.000 1.071 556 L CA 2.192 57.024 54.840 -0.014 0.000 0.745 556 L CB -1.505 40.533 42.059 -0.035 0.000 0.892 556 L HN 0.243 nan 8.230 nan 0.000 0.431 557 A N -1.038 121.727 122.820 -0.092 0.000 1.917 557 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 557 A C 2.216 179.792 177.584 -0.012 0.000 1.182 557 A CA 1.809 53.780 52.037 -0.110 0.000 0.633 557 A CB -0.400 18.297 19.000 -0.505 0.000 0.819 557 A HN 0.457 nan 8.150 nan 0.000 0.448 558 E N -0.590 119.529 120.200 -0.135 0.000 2.051 558 E HA -0.088 4.262 4.350 -0.001 0.000 0.189 558 E C 2.174 178.813 176.600 0.066 0.000 0.979 558 E CA 1.140 57.488 56.400 -0.087 0.000 0.803 558 E CB -0.431 29.084 29.700 -0.308 0.000 0.761 558 E HN 0.736 nan 8.360 nan 0.000 0.451 559 M N 0.400 120.050 119.600 0.083 0.000 2.108 559 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 559 M C 2.316 178.671 176.300 0.091 0.000 1.066 559 M CA 1.326 56.751 55.300 0.209 0.000 1.107 559 M CB -0.333 32.329 32.600 0.104 0.000 1.356 559 M HN 0.037 nan 8.290 nan 0.000 0.406 560 L N -0.410 120.841 121.223 0.047 0.000 2.465 560 L HA -0.131 4.208 4.340 -0.001 0.000 0.224 560 L C 2.219 179.040 176.870 -0.082 0.000 1.145 560 L CA 0.721 55.543 54.840 -0.029 0.000 0.834 560 L CB -0.471 41.668 42.059 0.133 0.000 0.944 560 L HN 0.292 nan 8.230 nan 0.000 0.451 561 K N 0.220 120.656 120.400 0.060 0.000 2.209 561 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 561 K C 1.959 178.626 176.600 0.110 0.000 1.048 561 K CA 1.089 57.459 56.287 0.138 0.000 0.940 561 K CB -0.223 32.404 32.500 0.211 0.000 0.729 561 K HN 0.365 nan 8.250 nan 0.000 0.451 562 G N -0.162 108.686 108.800 0.080 0.000 2.679 562 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.212 562 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.212 562 G C 1.233 176.029 174.900 -0.174 0.000 1.137 562 G CA 0.583 45.694 45.100 0.018 0.000 0.787 562 G HN 0.188 nan 8.290 nan 0.000 0.534 563 T N 0.369 114.763 114.554 -0.266 0.000 2.904 563 T HA 0.013 4.362 4.350 -0.001 0.000 0.267 563 T C 1.664 176.189 174.700 -0.292 0.000 1.059 563 T CA 0.536 62.402 62.100 -0.389 0.000 1.137 563 T CB -0.255 68.255 68.868 -0.597 0.000 0.879 563 T HN 0.389 nan 8.240 nan 0.000 0.467 564 F N 0.856 120.809 119.950 0.004 0.000 2.797 564 F HA 0.264 4.791 4.527 -0.001 0.000 0.302 564 F C 1.153 177.079 175.800 0.210 0.000 1.130 564 F CA -0.068 57.978 58.000 0.078 0.000 1.387 564 F CB 0.206 39.234 39.000 0.046 0.000 1.107 564 F HN -0.185 nan 8.300 nan 0.000 0.577 565 K N 0.938 121.502 120.400 0.274 0.000 2.087 565 K HA 0.269 4.588 4.320 -0.001 0.000 0.255 565 K C -2.429 174.143 176.600 -0.048 0.000 0.988 565 K CA -1.965 54.439 56.287 0.195 0.000 0.915 565 K CB 0.343 32.923 32.500 0.134 0.000 1.043 565 K HN -0.290 nan 8.250 nan 0.000 0.457 566 P HA -0.146 nan 4.420 nan 0.000 0.263 566 P C -0.886 176.183 177.300 -0.385 0.000 1.168 566 P CA 0.908 63.319 63.100 -1.148 0.000 0.759 566 P CB 0.026 31.232 31.700 -0.823 0.000 0.782 567 Y N -0.968 119.126 120.300 -0.342 0.000 4.894 567 Y HA -0.243 4.306 4.550 -0.001 0.000 0.270 567 Y C 1.364 177.180 175.900 -0.140 0.000 0.930 567 Y CA 1.072 59.090 58.100 -0.137 0.000 1.814 567 Y CB -2.214 36.171 38.460 -0.124 0.000 1.235 567 Y HN 0.524 nan 8.280 nan 0.000 0.480 568 G N 0.780 109.559 108.800 -0.036 0.000 2.442 568 G HA2 0.359 4.318 3.960 -0.001 0.000 0.249 568 G HA3 0.359 4.318 3.960 -0.001 0.000 0.249 568 G C 0.857 175.734 174.900 -0.039 0.000 1.263 568 G CA 0.050 45.098 45.100 -0.088 0.000 0.846 568 G HN 0.578 nan 8.290 nan 0.000 0.555 569 S N 0.677 116.309 115.700 -0.114 0.000 2.493 569 S HA 0.010 4.480 4.470 -0.001 0.000 0.243 569 S C 1.503 176.101 174.600 -0.004 0.000 0.991 569 S CA 1.100 59.264 58.200 -0.061 0.000 0.957 569 S CB 0.107 63.229 63.200 -0.131 0.000 0.756 569 S HN 1.254 nan 8.310 nan 0.000 0.521 570 A N -0.175 122.619 122.820 -0.043 0.000 2.643 570 A HA 0.425 4.745 4.320 -0.001 0.000 0.295 570 A C -0.162 177.569 177.584 0.245 0.000 1.065 570 A CA -0.763 51.307 52.037 0.056 0.000 0.986 570 A CB -0.406 18.499 19.000 -0.158 0.000 1.212 570 A HN 0.556 nan 8.150 nan 0.000 0.516 571 Y N 0.857 121.200 120.300 0.070 0.000 2.721 571 Y HA 0.295 4.845 4.550 -0.001 0.000 0.329 571 Y C 1.388 177.285 175.900 -0.005 0.000 1.211 571 Y CA 1.649 59.781 58.100 0.054 0.000 1.512 571 Y CB 0.324 38.764 38.460 -0.033 0.000 1.249 571 Y HN 0.737 nan 8.280 nan 0.000 0.549 572 G N 4.012 112.465 108.800 -0.578 0.000 2.194 572 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.236 572 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.236 572 G C 0.558 175.153 174.900 -0.508 0.000 0.987 572 G CA 0.249 44.920 45.100 -0.715 0.000 0.635 572 G HN 0.730 nan 8.290 nan 0.000 0.520 573 H N 0.840 119.882 119.070 -0.047 0.000 2.652 573 H HA 0.363 4.919 4.556 -0.001 0.000 0.274 573 H C 1.778 177.035 175.328 -0.119 0.000 1.021 573 H CA 0.542 56.577 56.048 -0.022 0.000 1.187 573 H CB 0.478 30.243 29.762 0.005 0.000 1.505 573 H HN 0.521 nan 8.280 nan 0.000 0.530 574 G N 0.979 109.578 108.800 -0.335 0.000 2.539 574 G HA2 0.321 4.280 3.960 -0.001 0.000 0.258 574 G HA3 0.321 4.280 3.960 -0.001 0.000 0.258 574 G C 0.029 174.675 174.900 -0.424 0.000 1.202 574 G CA -0.304 44.221 45.100 -0.958 0.000 0.851 574 G HN 0.015 nan 8.290 nan 0.000 0.556 575 V N 0.451 120.137 119.914 -0.381 0.000 2.743 575 V HA 0.235 4.354 4.120 -0.001 0.000 0.301 575 V C 1.482 177.477 176.094 -0.166 0.000 1.057 575 V CA 0.037 62.208 62.300 -0.215 0.000 1.006 575 V CB 1.443 33.157 31.823 -0.181 0.000 1.024 575 V HN 0.906 nan 8.190 nan 0.000 0.473 576 S N 3.396 119.029 115.700 -0.111 0.000 2.343 576 S HA -0.069 4.401 4.470 -0.001 0.000 0.212 576 S C 1.804 176.367 174.600 -0.062 0.000 1.033 576 S CA 1.686 59.839 58.200 -0.078 0.000 1.004 576 S CB -0.679 62.487 63.200 -0.057 0.000 0.977 576 S HN 1.069 nan 8.310 nan 0.000 0.427 577 G N 0.807 109.574 108.800 -0.054 0.000 2.956 577 G HA2 0.230 4.190 3.960 -0.001 0.000 0.207 577 G HA3 0.230 4.190 3.960 -0.001 0.000 0.207 577 G C 0.017 174.885 174.900 -0.053 0.000 1.162 577 G CA 0.051 45.124 45.100 -0.044 0.000 0.796 577 G HN 0.399 nan 8.290 nan 0.000 0.527 578 V N 1.285 121.158 119.914 -0.069 0.000 2.427 578 V HA 0.246 4.365 4.120 -0.001 0.000 0.286 578 V C -0.505 175.543 176.094 -0.078 0.000 1.034 578 V CA -1.331 60.923 62.300 -0.077 0.000 0.893 578 V CB 1.538 33.312 31.823 -0.082 0.000 0.982 578 V HN 0.114 nan 8.190 nan 0.000 0.452 579 N N 6.547 125.186 118.700 -0.102 0.000 2.402 579 N HA 0.480 5.220 4.740 -0.001 0.000 0.252 579 N C -0.527 174.938 175.510 -0.075 0.000 1.118 579 N CA 0.018 52.995 53.050 -0.122 0.000 0.945 579 N CB 0.921 39.249 38.487 -0.265 0.000 1.147 579 N HN 0.803 nan 8.380 nan 0.000 0.495 580 M N -0.456 119.200 119.600 0.093 0.000 2.433 580 M HA 0.690 5.170 4.480 -0.001 0.000 0.290 580 M C -0.367 176.111 176.300 0.297 0.000 1.173 580 M CA -1.045 54.397 55.300 0.235 0.000 0.905 580 M CB 2.142 34.831 32.600 0.148 0.000 1.692 580 M HN 0.190 nan 8.290 nan 0.000 0.462 581 G N 0.968 109.727 108.800 -0.069 0.000 2.511 581 G HA2 0.949 4.908 3.960 -0.001 0.000 0.318 581 G HA3 0.949 4.908 3.960 -0.001 0.000 0.318 581 G C -1.774 172.568 174.900 -0.930 0.000 1.210 581 G CA -0.615 44.251 45.100 -0.389 0.000 0.969 581 G HN 1.163 nan 8.290 nan 0.000 0.484 582 A N 0.601 122.992 122.820 -0.715 0.000 2.610 582 A HA 0.850 5.170 4.320 -0.001 0.000 0.291 582 A C -1.329 175.976 177.584 -0.466 0.000 1.086 582 A CA -0.684 50.950 52.037 -0.670 0.000 0.677 582 A CB 2.337 20.837 19.000 -0.832 0.000 1.278 582 A HN 0.558 nan 8.150 nan 0.000 0.414 583 K N 1.536 121.690 120.400 -0.411 0.000 2.541 583 K HA 0.531 4.851 4.320 -0.001 0.000 0.250 583 K C -0.586 175.844 176.600 -0.284 0.000 0.950 583 K CA 0.004 56.131 56.287 -0.267 0.000 0.805 583 K CB 1.562 34.060 32.500 -0.003 0.000 1.166 583 K HN 1.077 nan 8.250 nan 0.000 0.430 584 T N -0.233 114.175 114.554 -0.242 0.000 2.918 584 T HA 0.757 5.106 4.350 -0.001 0.000 0.283 584 T C 0.463 175.109 174.700 -0.090 0.000 1.001 584 T CA -0.757 61.233 62.100 -0.183 0.000 1.041 584 T CB 1.723 70.468 68.868 -0.205 0.000 1.028 584 T HN 0.491 nan 8.240 nan 0.000 0.511 585 G N 0.256 109.057 108.800 0.001 0.000 2.617 585 G HA2 0.578 4.538 3.960 -0.001 0.000 0.306 585 G HA3 0.578 4.538 3.960 -0.001 0.000 0.306 585 G C -1.077 173.869 174.900 0.077 0.000 1.360 585 G CA -0.727 44.410 45.100 0.061 0.000 0.983 585 G HN 0.818 nan 8.290 nan 0.000 0.496 586 T N 0.688 115.254 114.554 0.020 0.000 2.881 586 T HA 0.630 4.980 4.350 -0.001 0.000 0.291 586 T C 0.067 174.790 174.700 0.039 0.000 0.990 586 T CA -0.370 61.706 62.100 -0.041 0.000 0.976 586 T CB 1.619 70.372 68.868 -0.192 0.000 0.970 586 T HN 0.837 nan 8.240 nan 0.000 0.438 587 G N 2.545 111.393 108.800 0.079 0.000 2.533 587 G HA2 0.545 4.505 3.960 -0.001 0.000 0.310 587 G HA3 0.545 4.505 3.960 -0.001 0.000 0.310 587 G C 0.341 175.279 174.900 0.063 0.000 1.266 587 G CA -0.640 44.529 45.100 0.114 0.000 0.967 587 G HN 0.756 nan 8.290 nan 0.000 0.493 588 T N -0.013 114.622 114.554 0.135 0.000 2.732 588 T HA 0.464 4.814 4.350 -0.001 0.000 0.287 588 T C 0.028 174.759 174.700 0.050 0.000 0.993 588 T CA -0.248 61.968 62.100 0.194 0.000 0.966 588 T CB 0.736 69.847 68.868 0.405 0.000 1.047 588 T HN 0.301 nan 8.240 nan 0.000 0.527 589 Y N -0.434 119.911 120.300 0.075 0.000 2.354 589 Y HA 0.528 5.078 4.550 -0.001 0.000 0.322 589 Y C 1.478 177.406 175.900 0.047 0.000 1.253 589 Y CA -0.296 57.742 58.100 -0.103 0.000 1.272 589 Y CB 0.547 38.685 38.460 -0.536 0.000 1.255 589 Y HN 1.049 nan 8.280 nan 0.000 0.500 590 G N 0.205 109.140 108.800 0.225 0.000 2.484 590 G HA2 0.230 4.190 3.960 -0.001 0.000 0.235 590 G HA3 0.230 4.190 3.960 -0.001 0.000 0.235 590 G C 0.776 175.848 174.900 0.287 0.000 1.282 590 G CA 0.110 45.339 45.100 0.214 0.000 0.857 590 G HN 0.935 nan 8.290 nan 0.000 0.571 591 A N 1.209 124.201 122.820 0.285 0.000 2.019 591 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 591 A C 2.231 179.970 177.584 0.259 0.000 1.164 591 A CA 1.858 54.090 52.037 0.325 0.000 0.644 591 A CB -0.195 18.904 19.000 0.166 0.000 0.805 591 A HN 0.773 nan 8.150 nan 0.000 0.449 592 E N -0.306 120.000 120.200 0.177 0.000 2.107 592 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 592 E C 1.479 178.161 176.600 0.136 0.000 0.982 592 E CA 1.709 58.188 56.400 0.130 0.000 0.809 592 E CB -1.349 28.407 29.700 0.094 0.000 0.756 592 E HN 0.387 nan 8.360 nan 0.000 0.459 593 T N 0.522 115.160 114.554 0.140 0.000 3.035 593 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 593 T C 1.343 176.060 174.700 0.027 0.000 1.109 593 T CA 0.681 62.847 62.100 0.110 0.000 1.119 593 T CB -0.420 68.499 68.868 0.086 0.000 0.900 593 T HN 0.219 nan 8.240 nan 0.000 0.503 594 Y N 1.230 121.572 120.300 0.071 0.000 2.274 594 Y HA -0.124 4.425 4.550 -0.001 0.000 0.290 594 Y C 2.904 178.820 175.900 0.027 0.000 1.145 594 Y CA 0.969 59.090 58.100 0.036 0.000 1.203 594 Y CB -0.007 38.494 38.460 0.068 0.000 0.984 594 Y HN 0.172 nan 8.280 nan 0.000 0.533 595 S N -0.926 114.878 115.700 0.174 0.000 2.387 595 S HA -0.169 4.301 4.470 -0.001 0.000 0.221 595 S C 1.921 176.524 174.600 0.005 0.000 1.041 595 S CA 0.520 58.771 58.200 0.085 0.000 0.959 595 S CB -0.237 63.002 63.200 0.066 0.000 0.843 595 S HN 0.434 nan 8.310 nan 0.000 0.488 596 Q N -0.414 119.374 119.800 -0.020 0.000 2.217 596 Q HA -0.192 4.148 4.340 -0.001 0.000 0.209 596 Q C 0.488 176.252 176.000 -0.393 0.000 0.988 596 Q CA 1.637 57.328 55.803 -0.186 0.000 0.878 596 Q CB -0.062 28.572 28.738 -0.173 0.000 0.909 596 Q HN 0.658 nan 8.270 nan 0.000 0.424 597 Y N -0.512 119.697 120.300 -0.151 0.000 2.557 597 Y HA 0.237 4.786 4.550 -0.001 0.000 0.247 597 Y C -0.140 175.600 175.900 -0.266 0.000 1.164 597 Y CA -0.517 57.436 58.100 -0.245 0.000 1.218 597 Y CB 0.738 39.026 38.460 -0.287 0.000 1.210 597 Y HN 0.059 nan 8.280 nan 0.000 0.529 598 N N 1.405 120.086 118.700 -0.031 0.000 2.705 598 N HA -0.200 4.539 4.740 -0.001 0.000 0.255 598 N C -0.953 174.621 175.510 0.107 0.000 1.008 598 N CA 0.711 53.792 53.050 0.051 0.000 0.742 598 N CB -1.240 37.297 38.487 0.083 0.000 0.906 598 N HN 0.381 nan 8.380 nan 0.000 0.541 599 L N 1.078 122.364 121.223 0.105 0.000 2.349 599 L HA 0.370 4.710 4.340 -0.001 0.000 0.275 599 L C -1.263 175.756 176.870 0.247 0.000 1.115 599 L CA -1.435 53.475 54.840 0.117 0.000 0.820 599 L CB 0.469 42.493 42.059 -0.057 0.000 1.135 599 L HN -0.031 nan 8.230 nan 0.000 0.445 600 P HA 0.021 nan 4.420 nan 0.000 0.271 600 P C -0.334 177.097 177.300 0.218 0.000 1.233 600 P CA -0.333 62.876 63.100 0.182 0.000 0.789 600 P CB 0.861 32.653 31.700 0.153 0.000 0.951 601 D N 0.271 120.733 120.400 0.102 0.000 2.123 601 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 601 D C 1.053 177.420 176.300 0.112 0.000 0.992 601 D CA 1.473 55.478 54.000 0.008 0.000 0.833 601 D CB -0.610 40.156 40.800 -0.057 0.000 0.954 601 D HN 0.506 nan 8.370 nan 0.000 0.455 602 N N 0.479 119.282 118.700 0.172 0.000 2.597 602 N HA 0.198 4.937 4.740 -0.001 0.000 0.269 602 N C -0.755 174.987 175.510 0.386 0.000 1.204 602 N CA -0.200 53.022 53.050 0.285 0.000 0.947 602 N CB -0.022 38.609 38.487 0.239 0.000 1.258 602 N HN -0.079 nan 8.380 nan 0.000 0.508 603 A N -0.049 123.049 122.820 0.464 0.000 2.260 603 A HA 0.784 5.104 4.320 -0.001 0.000 0.314 603 A C -0.157 177.767 177.584 0.565 0.000 1.257 603 A CA -0.675 51.641 52.037 0.465 0.000 0.871 603 A CB 0.672 19.898 19.000 0.378 0.000 1.166 603 A HN 0.488 nan 8.150 nan 0.000 0.522 604 A N 2.214 125.323 122.820 0.481 0.000 2.355 604 A HA 0.659 4.979 4.320 -0.001 0.000 0.324 604 A C 0.698 178.453 177.584 0.284 0.000 1.117 604 A CA -0.491 51.742 52.037 0.326 0.000 0.785 604 A CB 1.248 20.368 19.000 0.199 0.000 1.254 604 A HN 0.923 nan 8.150 nan 0.000 0.453 605 K N 0.223 120.499 120.400 -0.207 0.000 2.168 605 K HA 0.075 4.395 4.320 -0.001 0.000 0.201 605 K C -0.810 175.823 176.600 0.056 0.000 1.049 605 K CA 1.255 57.337 56.287 -0.342 0.000 0.974 605 K CB 0.167 32.054 32.500 -1.021 0.000 0.792 605 K HN 0.837 nan 8.250 nan 0.000 0.463 606 D N 0.714 121.108 120.400 -0.010 0.000 2.646 606 D HA 0.245 4.884 4.640 -0.001 0.000 0.245 606 D C -1.432 174.693 176.300 -0.291 0.000 1.099 606 D CA -0.758 53.184 54.000 -0.097 0.000 0.849 606 D CB 2.438 43.420 40.800 0.304 0.000 1.448 606 D HN 0.004 nan 8.370 nan 0.000 0.489 607 V N -1.273 118.191 119.914 -0.750 0.000 2.656 607 V HA 0.803 4.923 4.120 -0.001 0.000 0.307 607 V C -1.406 174.339 176.094 -0.582 0.000 1.051 607 V CA -0.804 61.118 62.300 -0.630 0.000 0.893 607 V CB 1.220 32.468 31.823 -0.958 0.000 0.999 607 V HN 0.572 nan 8.190 nan 0.000 0.426 608 W N 3.372 124.497 121.300 -0.290 0.000 2.864 608 W HA 0.837 5.497 4.660 -0.000 0.000 0.343 608 W C -0.595 175.775 176.519 -0.248 0.000 1.109 608 W CA -0.667 56.570 57.345 -0.180 0.000 1.192 608 W CB 2.079 31.520 29.460 -0.032 0.000 1.426 608 W HN 0.719 nan 8.180 nan 0.000 0.529 609 I N 3.202 123.777 120.570 0.008 0.000 2.533 609 I HA 0.386 4.555 4.170 -0.001 0.000 0.290 609 I C -1.240 174.770 176.117 -0.178 0.000 1.056 609 I CA -0.790 60.402 61.300 -0.179 0.000 1.057 609 I CB 1.223 39.007 38.000 -0.360 0.000 1.240 609 I HN 0.446 nan 8.210 nan 0.000 0.423 610 N N 6.363 124.853 118.700 -0.349 0.000 2.569 610 N HA 0.416 5.155 4.740 -0.001 0.000 0.254 610 N C -0.529 174.686 175.510 -0.492 0.000 1.004 610 N CA -0.400 52.377 53.050 -0.455 0.000 0.904 610 N CB 2.182 40.087 38.487 -0.970 0.000 1.165 610 N HN 0.709 nan 8.380 nan 0.000 0.513 611 G N 1.203 109.863 108.800 -0.233 0.000 2.473 611 G HA2 0.777 4.737 3.960 -0.001 0.000 0.321 611 G HA3 0.777 4.737 3.960 -0.001 0.000 0.321 611 G C -1.072 173.994 174.900 0.276 0.000 1.200 611 G CA -0.600 44.434 45.100 -0.109 0.000 0.963 611 G HN 0.424 nan 8.290 nan 0.000 0.483 612 F N -0.422 119.714 119.950 0.310 0.000 2.588 612 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 612 F C -0.040 176.034 175.800 0.458 0.000 1.134 612 F CA -1.155 57.044 58.000 0.332 0.000 0.961 612 F CB 1.437 40.591 39.000 0.257 0.000 1.239 612 F HN 0.676 nan 8.300 nan 0.000 0.448 613 T N -0.956 113.926 114.554 0.546 0.000 2.938 613 T HA 0.549 4.898 4.350 -0.001 0.000 0.285 613 T C -2.386 172.621 174.700 0.512 0.000 1.028 613 T CA -2.407 59.962 62.100 0.450 0.000 1.005 613 T CB 1.964 70.933 68.868 0.168 0.000 1.157 613 T HN 0.323 nan 8.240 nan 0.000 0.550 614 P HA -0.096 nan 4.420 nan 0.000 0.218 614 P C 1.433 178.802 177.300 0.114 0.000 1.146 614 P CA 1.087 64.311 63.100 0.207 0.000 0.813 614 P CB 0.161 31.834 31.700 -0.046 0.000 0.778 615 Q N -1.742 118.057 119.800 -0.002 0.000 2.141 615 Q HA -0.005 4.334 4.340 -0.001 0.000 0.194 615 Q C 0.003 175.892 176.000 -0.185 0.000 0.975 615 Q CA 0.695 56.371 55.803 -0.211 0.000 0.834 615 Q CB 0.025 28.478 28.738 -0.475 0.000 0.916 615 Q HN 0.178 nan 8.270 nan 0.000 0.484 616 Y N 0.221 120.594 120.300 0.121 0.000 2.409 616 Y HA 0.414 4.963 4.550 -0.001 0.000 0.339 616 Y C -0.656 175.362 175.900 0.197 0.000 1.033 616 Y CA -1.296 56.874 58.100 0.116 0.000 1.094 616 Y CB 2.354 40.854 38.460 0.067 0.000 1.210 616 Y HN -0.098 nan 8.280 nan 0.000 0.456 617 T N 4.504 119.275 114.554 0.363 0.000 2.797 617 T HA 0.487 4.836 4.350 -0.001 0.000 0.279 617 T C -0.811 174.048 174.700 0.265 0.000 0.991 617 T CA -0.669 61.642 62.100 0.351 0.000 0.979 617 T CB 0.886 69.938 68.868 0.306 0.000 0.943 617 T HN 0.563 nan 8.240 nan 0.000 0.444 618 M N 2.835 122.609 119.600 0.289 0.000 2.326 618 M HA 0.618 5.098 4.480 -0.001 0.000 0.306 618 M C -1.039 175.394 176.300 0.221 0.000 1.054 618 M CA -0.456 54.978 55.300 0.224 0.000 0.922 618 M CB 1.693 34.423 32.600 0.216 0.000 1.632 618 M HN 0.549 nan 8.290 nan 0.000 0.436 619 S N 3.852 119.660 115.700 0.180 0.000 2.552 619 S HA 0.771 5.241 4.470 -0.001 0.000 0.314 619 S C -1.500 173.222 174.600 0.203 0.000 1.099 619 S CA -0.566 57.756 58.200 0.202 0.000 1.070 619 S CB 1.290 64.650 63.200 0.266 0.000 0.998 619 S HN 0.587 nan 8.310 nan 0.000 0.474 620 V N 5.696 125.713 119.914 0.172 0.000 2.487 620 V HA 0.602 4.722 4.120 -0.001 0.000 0.298 620 V C -0.596 175.472 176.094 -0.043 0.000 1.028 620 V CA -0.771 61.562 62.300 0.055 0.000 0.860 620 V CB 1.416 33.215 31.823 -0.040 0.000 0.991 620 V HN 0.932 nan 8.190 nan 0.000 0.427 621 W N 6.478 127.485 121.300 -0.487 0.000 2.689 621 W HA 0.838 5.498 4.660 -0.000 0.000 0.340 621 W C -1.060 175.042 176.519 -0.695 0.000 1.060 621 W CA -0.839 55.887 57.345 -1.032 0.000 1.218 621 W CB 1.852 30.265 29.460 -1.745 0.000 1.410 621 W HN 0.451 nan 8.180 nan 0.000 0.528 622 M N 4.962 123.364 119.600 -1.996 0.000 2.378 622 M HA 0.601 5.081 4.480 -0.001 0.000 0.289 622 M C -0.203 174.880 176.300 -2.028 0.000 1.136 622 M CA -0.586 53.621 55.300 -1.821 0.000 0.917 622 M CB 2.490 34.581 32.600 -0.847 0.000 1.669 622 M HN 0.723 nan 8.290 nan 0.000 0.461 623 G N 1.390 109.240 108.800 -1.584 0.000 2.663 623 G HA2 0.790 4.750 3.960 -0.001 0.000 0.299 623 G HA3 0.790 4.750 3.960 -0.001 0.000 0.299 623 G C -2.236 172.345 174.900 -0.530 0.000 1.372 623 G CA -0.554 44.168 45.100 -0.631 0.000 0.781 623 G HN 0.495 nan 8.290 nan 0.000 0.491 624 F N 0.482 120.455 119.950 0.038 0.000 2.480 624 F HA 0.390 4.917 4.527 -0.001 0.000 0.329 624 F C 1.772 177.624 175.800 0.087 0.000 1.091 624 F CA -0.110 57.897 58.000 0.012 0.000 0.972 624 F CB 2.600 41.559 39.000 -0.069 0.000 1.150 624 F HN 0.514 nan 8.300 nan 0.000 0.467 625 S N 0.388 116.244 115.700 0.260 0.000 2.419 625 S HA -0.068 4.402 4.470 -0.001 0.000 0.233 625 S C 0.529 175.218 174.600 0.148 0.000 1.016 625 S CA 1.007 59.320 58.200 0.188 0.000 0.974 625 S CB -0.072 63.213 63.200 0.142 0.000 0.786 625 S HN 0.418 nan 8.310 nan 0.000 0.492 626 K N 1.200 121.678 120.400 0.130 0.000 2.553 626 K HA 0.392 4.711 4.320 -0.001 0.000 0.250 626 K C -1.475 175.115 176.600 -0.016 0.000 0.953 626 K CA -1.059 55.260 56.287 0.053 0.000 0.800 626 K CB 1.965 34.483 32.500 0.031 0.000 1.243 626 K HN 0.054 nan 8.250 nan 0.000 0.435 627 V N 5.148 124.999 119.914 -0.104 0.000 2.450 627 V HA 0.230 4.349 4.120 -0.001 0.000 0.281 627 V C -0.155 175.667 176.094 -0.455 0.000 1.019 627 V CA 0.563 62.674 62.300 -0.316 0.000 1.062 627 V CB -0.147 31.360 31.823 -0.527 0.000 0.979 627 V HN 0.678 nan 8.190 nan 0.000 0.477 628 K N 4.055 124.267 120.400 -0.314 0.000 2.267 628 K HA 0.456 4.775 4.320 -0.001 0.000 0.236 628 K C -0.497 176.032 176.600 -0.119 0.000 1.030 628 K CA -0.864 55.325 56.287 -0.163 0.000 0.930 628 K CB 1.064 33.487 32.500 -0.128 0.000 1.182 628 K HN 0.755 nan 8.250 nan 0.000 0.474 629 Q N 0.204 119.969 119.800 -0.058 0.000 2.327 629 Q HA 0.070 4.409 4.340 -0.001 0.000 0.254 629 Q C -1.010 174.838 176.000 -0.254 0.000 0.952 629 Q CA 0.697 56.337 55.803 -0.273 0.000 0.884 629 Q CB 0.200 28.602 28.738 -0.559 0.000 1.224 629 Q HN 0.600 nan 8.270 nan 0.000 0.422 630 Y N 1.336 121.646 120.300 0.017 0.000 4.907 630 Y HA -0.328 4.222 4.550 -0.001 0.000 0.246 630 Y C 1.028 176.914 175.900 -0.024 0.000 0.968 630 Y CA 0.554 58.654 58.100 -0.000 0.000 1.961 630 Y CB -1.750 36.709 38.460 -0.001 0.000 1.487 630 Y HN 0.929 nan 8.280 nan 0.000 0.575 631 G N 0.050 108.856 108.800 0.010 0.000 2.144 631 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 631 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 631 G C 0.521 175.353 174.900 -0.112 0.000 0.988 631 G CA 0.540 45.614 45.100 -0.043 0.000 0.659 631 G HN 0.607 nan 8.290 nan 0.000 0.522 632 E N -0.121 120.010 120.200 -0.116 0.000 2.204 632 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 632 E C 0.985 177.331 176.600 -0.423 0.000 0.990 632 E CA 1.119 57.416 56.400 -0.172 0.000 0.821 632 E CB -0.051 29.596 29.700 -0.088 0.000 0.750 632 E HN 0.362 nan 8.360 nan 0.000 0.477 633 N N 0.377 118.758 118.700 -0.532 0.000 2.610 633 N HA 0.204 4.943 4.740 -0.001 0.000 0.309 633 N C -1.719 173.223 175.510 -0.946 0.000 1.536 633 N CA -0.065 52.350 53.050 -1.058 0.000 0.954 633 N CB 1.415 39.560 38.487 -0.569 0.000 1.310 633 N HN -0.099 nan 8.380 nan 0.000 0.502 634 S N -0.508 114.785 115.700 -0.679 0.000 2.651 634 S HA 0.541 5.010 4.470 -0.001 0.000 0.279 634 S C -0.939 173.634 174.600 -0.046 0.000 1.148 634 S CA -0.611 57.558 58.200 -0.053 0.000 0.837 634 S CB 1.227 64.528 63.200 0.169 0.000 1.138 634 S HN 0.082 nan 8.310 nan 0.000 0.478 635 F N 1.458 121.616 119.950 0.346 0.000 2.411 635 F HA 0.496 5.022 4.527 -0.001 0.000 0.355 635 F C -0.065 175.817 175.800 0.137 0.000 1.117 635 F CA -0.759 57.355 58.000 0.189 0.000 1.139 635 F CB 0.747 39.777 39.000 0.050 0.000 1.120 635 F HN 0.083 nan 8.300 nan 0.000 0.493 636 V N 3.280 123.331 119.914 0.228 0.000 2.313 636 V HA 0.807 4.927 4.120 -0.001 0.000 0.278 636 V C 0.306 176.501 176.094 0.168 0.000 1.017 636 V CA -0.765 61.654 62.300 0.200 0.000 0.823 636 V CB 0.568 32.479 31.823 0.148 0.000 1.010 636 V HN 1.102 nan 8.190 nan 0.000 0.443 637 G N 3.062 111.991 108.800 0.214 0.000 2.716 637 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.686 637 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.686 637 G C 0.242 175.237 174.900 0.158 0.000 1.337 637 G CA 0.447 45.674 45.100 0.211 0.000 0.829 637 G HN 1.225 nan 8.290 nan 0.000 0.599 638 H N 1.101 120.237 119.070 0.109 0.000 2.325 638 H HA -0.190 4.366 4.556 -0.001 0.000 0.293 638 H C 2.936 178.260 175.328 -0.006 0.000 1.106 638 H CA 3.681 59.753 56.048 0.040 0.000 1.247 638 H CB -0.116 29.689 29.762 0.072 0.000 1.359 638 H HN 1.188 nan 8.280 nan 0.000 0.488 639 S N -0.643 115.088 115.700 0.052 0.000 2.381 639 S HA -0.336 4.134 4.470 -0.001 0.000 0.230 639 S C 2.114 176.596 174.600 -0.197 0.000 1.052 639 S CA 2.226 60.429 58.200 0.006 0.000 1.068 639 S CB -0.300 62.963 63.200 0.105 0.000 0.918 639 S HN 0.765 nan 8.310 nan 0.000 0.448 640 Q N -0.376 119.266 119.800 -0.264 0.000 2.204 640 Q HA 0.100 4.440 4.340 -0.001 0.000 0.198 640 Q C 2.375 177.982 176.000 -0.654 0.000 0.946 640 Q CA 0.857 56.276 55.803 -0.640 0.000 0.859 640 Q CB -0.061 28.573 28.738 -0.173 0.000 0.946 640 Q HN 0.711 nan 8.270 nan 0.000 0.474 641 Q N 0.535 120.144 119.800 -0.319 0.000 2.500 641 Q HA -0.124 4.215 4.340 -0.001 0.000 0.213 641 Q C 1.183 176.876 176.000 -0.511 0.000 0.974 641 Q CA 0.591 56.156 55.803 -0.396 0.000 0.918 641 Q CB 0.124 28.701 28.738 -0.268 0.000 0.980 641 Q HN 0.314 nan 8.270 nan 0.000 0.505 642 E N -0.231 119.636 120.200 -0.555 0.000 2.481 642 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 642 E C 0.784 177.107 176.600 -0.463 0.000 1.047 642 E CA -0.040 56.012 56.400 -0.580 0.000 0.867 642 E CB 0.164 29.489 29.700 -0.626 0.000 0.858 642 E HN 0.526 nan 8.360 nan 0.000 0.513 643 Y N 0.872 121.022 120.300 -0.249 0.000 2.081 643 Y HA -0.184 4.365 4.550 -0.001 0.000 0.280 643 Y C -0.407 175.262 175.900 -0.384 0.000 1.163 643 Y CA 0.867 58.905 58.100 -0.104 0.000 1.135 643 Y CB -1.042 37.427 38.460 0.015 0.000 0.970 643 Y HN 0.249 nan 8.280 nan 0.000 0.498 644 P HA -0.176 nan 4.420 nan 0.000 0.221 644 P C 0.519 177.563 177.300 -0.427 0.000 1.145 644 P CA 1.553 64.399 63.100 -0.424 0.000 0.795 644 P CB -0.112 31.341 31.700 -0.411 0.000 0.775 645 Q N -1.441 118.040 119.800 -0.532 0.000 2.297 645 Q HA -0.056 4.283 4.340 -0.001 0.000 0.204 645 Q C 1.980 177.593 176.000 -0.647 0.000 0.962 645 Q CA 0.988 56.421 55.803 -0.616 0.000 0.879 645 Q CB -0.500 27.684 28.738 -0.924 0.000 0.947 645 Q HN 0.328 nan 8.270 nan 0.000 0.462 646 F N 0.118 119.772 119.950 -0.495 0.000 2.163 646 F HA -0.177 4.349 4.527 -0.000 0.000 0.297 646 F C 2.069 177.621 175.800 -0.413 0.000 1.094 646 F CA 0.326 58.134 58.000 -0.320 0.000 1.290 646 F CB -0.080 38.845 39.000 -0.125 0.000 1.017 646 F HN 0.099 nan 8.300 nan 0.000 0.483 647 L N -0.370 120.441 121.223 -0.686 0.000 2.017 647 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 647 L C 2.267 179.029 176.870 -0.180 0.000 1.073 647 L CA 1.791 56.278 54.840 -0.589 0.000 0.745 647 L CB -1.227 40.407 42.059 -0.707 0.000 0.894 647 L HN 0.240 nan 8.230 nan 0.000 0.432 648 Y N 0.644 120.793 120.300 -0.251 0.000 2.053 648 Y HA -0.330 4.219 4.550 -0.001 0.000 0.277 648 Y C 2.697 178.546 175.900 -0.084 0.000 1.159 648 Y CA 2.508 60.526 58.100 -0.138 0.000 1.125 648 Y CB -0.423 37.961 38.460 -0.126 0.000 0.969 648 Y HN 0.481 nan 8.280 nan 0.000 0.492 649 E N -0.186 120.013 120.200 -0.003 0.000 2.058 649 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 649 E C 1.911 178.458 176.600 -0.087 0.000 0.997 649 E CA 1.511 57.884 56.400 -0.045 0.000 0.801 649 E CB -0.234 29.554 29.700 0.147 0.000 0.746 649 E HN 0.525 nan 8.360 nan 0.000 0.450 650 N N 0.330 119.026 118.700 -0.006 0.000 2.018 650 N HA -0.172 4.568 4.740 -0.001 0.000 0.196 650 N C 1.965 177.441 175.510 -0.056 0.000 1.043 650 N CA 1.602 54.659 53.050 0.012 0.000 0.856 650 N CB -0.644 37.901 38.487 0.098 0.000 1.042 650 N HN 0.072 nan 8.380 nan 0.000 0.423 651 V N 1.452 121.307 119.914 -0.098 0.000 2.270 651 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 651 V C 2.383 178.367 176.094 -0.184 0.000 1.043 651 V CA 1.212 63.437 62.300 -0.125 0.000 1.014 651 V CB -0.402 31.348 31.823 -0.123 0.000 0.645 651 V HN 0.250 nan 8.190 nan 0.000 0.447 652 M N 0.024 119.434 119.600 -0.318 0.000 2.202 652 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 652 M C 2.455 178.640 176.300 -0.193 0.000 1.063 652 M CA 2.026 57.125 55.300 -0.334 0.000 1.097 652 M CB -1.543 30.642 32.600 -0.692 0.000 1.382 652 M HN 0.511 nan 8.290 nan 0.000 0.413 653 S N 0.200 115.798 115.700 -0.170 0.000 2.371 653 S HA -0.089 4.381 4.470 -0.001 0.000 0.224 653 S C 1.894 176.456 174.600 -0.062 0.000 1.029 653 S CA 0.986 59.124 58.200 -0.103 0.000 0.978 653 S CB 0.109 63.260 63.200 -0.081 0.000 0.833 653 S HN 0.470 nan 8.310 nan 0.000 0.466 654 K N 0.853 121.218 120.400 -0.059 0.000 2.097 654 K HA 0.031 4.350 4.320 -0.001 0.000 0.205 654 K C 2.117 178.704 176.600 -0.021 0.000 1.050 654 K CA 1.680 57.945 56.287 -0.037 0.000 0.938 654 K CB -0.317 32.161 32.500 -0.036 0.000 0.718 654 K HN 0.707 nan 8.250 nan 0.000 0.442 655 I N -2.857 117.698 120.570 -0.025 0.000 3.462 655 I HA 0.098 4.267 4.170 -0.001 0.000 0.290 655 I C 0.584 176.796 176.117 0.157 0.000 1.236 655 I CA -0.134 61.184 61.300 0.030 0.000 1.418 655 I CB 0.403 38.356 38.000 -0.078 0.000 1.102 655 I HN -0.239 nan 8.210 nan 0.000 0.441 656 S N 2.140 117.903 115.700 0.105 0.000 2.549 656 S HA 0.258 4.728 4.470 -0.001 0.000 0.279 656 S C 0.412 175.034 174.600 0.037 0.000 1.321 656 S CA -0.280 57.987 58.200 0.111 0.000 1.054 656 S CB 0.573 63.798 63.200 0.041 0.000 0.899 656 S HN 0.618 nan 8.310 nan 0.000 0.497 657 S N 3.554 119.258 115.700 0.007 0.000 2.537 657 S HA 0.455 4.924 4.470 -0.001 0.000 0.275 657 S C -0.284 174.296 174.600 -0.033 0.000 1.272 657 S CA -0.873 57.318 58.200 -0.016 0.000 1.050 657 S CB 0.746 63.928 63.200 -0.031 0.000 0.961 657 S HN 0.528 nan 8.310 nan 0.000 0.496 658 R N 1.879 122.362 120.500 -0.029 0.000 4.071 658 R HA 0.246 4.586 4.340 -0.001 0.000 0.220 658 R C -0.049 176.231 176.300 -0.033 0.000 1.614 658 R CA -0.108 55.971 56.100 -0.034 0.000 1.505 658 R CB -0.374 29.908 30.300 -0.030 0.000 1.384 658 R HN 0.876 nan 8.270 nan 0.000 0.758 659 D N -1.109 119.267 120.400 -0.039 0.000 2.369 659 D HA 0.118 4.758 4.640 -0.001 0.000 0.211 659 D C 1.062 177.340 176.300 -0.038 0.000 1.077 659 D CA 0.234 54.213 54.000 -0.035 0.000 0.842 659 D CB 0.460 41.239 40.800 -0.035 0.000 0.947 659 D HN 0.231 nan 8.370 nan 0.000 0.509 660 G N 0.651 109.423 108.800 -0.048 0.000 2.153 660 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.252 660 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.252 660 G C 0.003 174.865 174.900 -0.063 0.000 0.994 660 G CA 0.264 45.334 45.100 -0.051 0.000 0.698 660 G HN 0.624 nan 8.290 nan 0.000 0.521 661 E N 0.240 120.395 120.200 -0.076 0.000 2.415 661 E HA 0.352 4.702 4.350 -0.001 0.000 0.262 661 E C -0.291 176.216 176.600 -0.156 0.000 1.038 661 E CA -0.040 56.307 56.400 -0.089 0.000 0.921 661 E CB 0.447 30.097 29.700 -0.084 0.000 0.950 661 E HN 0.209 nan 8.360 nan 0.000 0.438 662 D N 1.899 122.214 120.400 -0.143 0.000 2.531 662 D HA 0.242 4.882 4.640 -0.001 0.000 0.244 662 D C -1.054 175.149 176.300 -0.163 0.000 1.090 662 D CA -0.678 53.176 54.000 -0.243 0.000 0.989 662 D CB 0.717 41.470 40.800 -0.078 0.000 1.433 662 D HN 0.237 nan 8.370 nan 0.000 0.492 663 F N 1.248 121.305 119.950 0.178 0.000 2.538 663 F HA 0.154 4.680 4.527 -0.000 0.000 0.371 663 F C 1.232 177.180 175.800 0.248 0.000 1.087 663 F CA -0.365 57.766 58.000 0.217 0.000 1.250 663 F CB 0.155 39.310 39.000 0.258 0.000 1.110 663 F HN -0.056 nan 8.300 nan 0.000 0.570 664 K N 3.243 123.845 120.400 0.338 0.000 2.368 664 K HA 0.271 4.591 4.320 -0.001 0.000 0.282 664 K C -0.140 176.523 176.600 0.106 0.000 1.035 664 K CA -0.661 55.738 56.287 0.186 0.000 0.973 664 K CB 1.102 33.667 32.500 0.109 0.000 0.957 664 K HN 0.653 nan 8.250 nan 0.000 0.474 665 R N 4.256 124.695 120.500 -0.101 0.000 2.216 665 R HA 0.177 4.517 4.340 -0.001 0.000 0.332 665 R C -1.962 174.139 176.300 -0.331 0.000 1.056 665 R CA -1.530 54.218 56.100 -0.586 0.000 0.901 665 R CB 0.589 30.589 30.300 -0.501 0.000 1.039 665 R HN 0.609 nan 8.270 nan 0.000 0.456 666 P HA 0.040 nan 4.420 nan 0.000 0.272 666 P C -0.306 176.936 177.300 -0.096 0.000 1.240 666 P CA -0.292 62.746 63.100 -0.103 0.000 0.791 666 P CB 1.059 32.757 31.700 -0.003 0.000 0.978 667 S N -1.384 114.295 115.700 -0.035 0.000 2.701 667 S HA -0.016 4.454 4.470 -0.001 0.000 0.220 667 S C 1.230 175.824 174.600 -0.010 0.000 0.954 667 S CA 0.268 58.452 58.200 -0.026 0.000 0.936 667 S CB -0.918 62.275 63.200 -0.012 0.000 0.777 667 S HN 0.563 nan 8.310 nan 0.000 0.518 668 S N 0.553 116.259 115.700 0.011 0.000 2.540 668 S HA 0.300 4.769 4.470 -0.001 0.000 0.218 668 S C 0.459 175.061 174.600 0.002 0.000 0.977 668 S CA -0.134 58.078 58.200 0.020 0.000 0.918 668 S CB -0.353 62.910 63.200 0.105 0.000 0.806 668 S HN 0.511 nan 8.310 nan 0.000 0.496 669 V N -0.998 118.928 119.914 0.021 0.000 2.581 669 V HA 0.839 4.958 4.120 -0.001 0.000 0.303 669 V C -0.340 175.773 176.094 0.031 0.000 1.041 669 V CA -0.668 61.666 62.300 0.056 0.000 0.907 669 V CB 1.569 33.480 31.823 0.146 0.000 0.994 669 V HN 0.137 nan 8.190 nan 0.000 0.442 670 S N 2.274 118.000 115.700 0.045 0.000 2.561 670 S HA 0.912 5.381 4.470 -0.001 0.000 0.303 670 S C 0.079 174.710 174.600 0.052 0.000 1.110 670 S CA 0.569 58.789 58.200 0.033 0.000 1.034 670 S CB 0.769 63.976 63.200 0.012 0.000 1.010 670 S HN 2.416 nan 8.310 nan 0.000 0.482 671 G N 2.422 111.252 108.800 0.051 0.000 2.483 671 G HA2 0.116 4.075 3.960 -0.001 0.000 0.521 671 G HA3 0.116 4.075 3.960 -0.001 0.000 0.521 671 G C -0.818 174.123 174.900 0.068 0.000 1.278 671 G CA -0.341 44.787 45.100 0.046 0.000 0.965 671 G HN 0.927 nan 8.290 nan 0.000 0.504 672 S N -0.928 114.795 115.700 0.038 0.000 2.549 672 S HA 0.635 5.105 4.470 -0.001 0.000 0.280 672 S C 0.297 174.880 174.600 -0.029 0.000 1.109 672 S CA -0.734 57.487 58.200 0.034 0.000 0.905 672 S CB 1.042 64.258 63.200 0.027 0.000 1.081 672 S HN 0.781 nan 8.310 nan 0.000 0.477 673 I N 4.663 125.195 120.570 -0.063 0.000 2.845 673 I HA 0.095 4.265 4.170 -0.001 0.000 0.296 673 I C -1.076 174.894 176.117 -0.244 0.000 1.216 673 I CA -1.073 60.104 61.300 -0.204 0.000 1.438 673 I CB 0.486 38.346 38.000 -0.233 0.000 1.342 673 I HN 0.560 nan 8.210 nan 0.000 0.577 674 P HA 0.115 nan 4.420 nan 0.000 0.253 674 P C -0.091 177.063 177.300 -0.244 0.000 1.459 674 P CA 0.074 62.843 63.100 -0.552 0.000 0.908 674 P CB 0.346 31.669 31.700 -0.629 0.000 1.470 675 S N 0.526 116.143 115.700 -0.138 0.000 2.256 675 S HA 0.355 4.824 4.470 -0.001 0.000 0.210 675 S C 0.345 174.937 174.600 -0.013 0.000 1.329 675 S CA -0.438 57.727 58.200 -0.059 0.000 1.267 675 S CB -0.146 63.026 63.200 -0.048 0.000 1.086 675 S HN 0.128 nan 8.310 nan 0.000 0.468 676 I N 3.414 123.989 120.570 0.009 0.000 2.353 676 I HA 0.373 4.543 4.170 -0.001 0.000 0.293 676 I C -0.031 176.138 176.117 0.085 0.000 0.992 676 I CA -0.612 60.728 61.300 0.067 0.000 1.268 676 I CB 1.264 39.330 38.000 0.109 0.000 1.387 676 I HN 0.394 nan 8.210 nan 0.000 0.478 677 N N 4.439 123.187 118.700 0.080 0.000 2.577 677 N HA 0.567 5.306 4.740 -0.001 0.000 0.285 677 N C -1.182 174.357 175.510 0.049 0.000 1.309 677 N CA -0.890 52.203 53.050 0.073 0.000 0.798 677 N CB 1.234 39.747 38.487 0.045 0.000 1.463 677 N HN 0.157 nan 8.380 nan 0.000 0.518 678 V N 0.508 120.421 119.914 -0.002 0.000 2.461 678 V HA 0.295 4.415 4.120 -0.001 0.000 0.275 678 V C 0.279 176.311 176.094 -0.103 0.000 1.047 678 V CA -0.860 61.361 62.300 -0.132 0.000 0.955 678 V CB 0.565 32.194 31.823 -0.323 0.000 0.988 678 V HN 0.734 nan 8.190 nan 0.000 0.471 679 S N 3.702 119.345 115.700 -0.094 0.000 2.558 679 S HA 0.304 4.774 4.470 -0.001 0.000 0.293 679 S C 1.364 175.925 174.600 -0.064 0.000 1.292 679 S CA 0.664 58.829 58.200 -0.058 0.000 1.063 679 S CB 0.316 63.490 63.200 -0.044 0.000 0.831 679 S HN 1.790 nan 8.310 nan 0.000 0.499 680 G N 2.113 110.891 108.800 -0.037 0.000 2.283 680 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.280 680 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.280 680 G C 0.183 175.064 174.900 -0.031 0.000 1.029 680 G CA 0.414 45.496 45.100 -0.029 0.000 0.840 680 G HN 0.907 nan 8.290 nan 0.000 0.505 681 S N -0.721 114.961 115.700 -0.030 0.000 2.640 681 S HA 0.278 4.747 4.470 -0.001 0.000 0.163 681 S C 0.422 175.026 174.600 0.008 0.000 0.936 681 S CA -0.183 58.008 58.200 -0.015 0.000 1.081 681 S CB -0.024 63.154 63.200 -0.037 0.000 1.720 681 S HN 0.603 nan 8.310 nan 0.000 0.488 682 Q N 0.937 120.742 119.800 0.008 0.000 2.535 682 Q HA 0.192 4.531 4.340 -0.001 0.000 0.228 682 Q C -0.462 175.556 176.000 0.030 0.000 1.062 682 Q CA -0.081 55.731 55.803 0.016 0.000 0.967 682 Q CB 0.437 29.176 28.738 0.003 0.000 1.273 682 Q HN 0.343 nan 8.270 nan 0.000 0.554 683 D N 0.532 120.946 120.400 0.023 0.000 2.280 683 D HA 0.023 4.662 4.640 -0.001 0.000 0.243 683 D C 0.652 176.922 176.300 -0.049 0.000 1.129 683 D CA -0.139 53.868 54.000 0.011 0.000 0.848 683 D CB 0.843 41.647 40.800 0.007 0.000 1.107 683 D HN 0.439 nan 8.370 nan 0.000 0.471 684 N N 3.337 122.012 118.700 -0.041 0.000 2.060 684 N HA -0.219 4.521 4.740 -0.001 0.000 0.195 684 N C 0.007 175.431 175.510 -0.143 0.000 1.028 684 N CA 1.194 54.203 53.050 -0.068 0.000 0.861 684 N CB 0.022 38.486 38.487 -0.038 0.000 1.029 684 N HN 0.315 nan 8.380 nan 0.000 0.428 685 N N -0.240 118.301 118.700 -0.265 0.000 2.518 685 N HA 0.260 5.000 4.740 -0.001 0.000 0.254 685 N C -1.538 173.642 175.510 -0.549 0.000 0.979 685 N CA -0.203 52.595 53.050 -0.420 0.000 0.930 685 N CB 0.872 39.017 38.487 -0.569 0.000 1.152 685 N HN 0.241 nan 8.380 nan 0.000 0.505 686 T N -0.876 113.483 114.554 -0.325 0.000 2.778 686 T HA 0.795 5.144 4.350 -0.001 0.000 0.293 686 T C -0.607 173.996 174.700 -0.162 0.000 1.144 686 T CA -0.809 61.142 62.100 -0.247 0.000 1.010 686 T CB 1.443 70.221 68.868 -0.150 0.000 1.325 686 T HN 0.333 nan 8.240 nan 0.000 0.515 687 T N -1.070 113.420 114.554 -0.108 0.000 2.889 687 T HA 0.541 4.890 4.350 -0.001 0.000 0.315 687 T C -0.515 174.157 174.700 -0.047 0.000 1.291 687 T CA -0.936 61.123 62.100 -0.070 0.000 1.028 687 T CB 1.547 70.382 68.868 -0.056 0.000 1.235 687 T HN 0.468 nan 8.240 nan 0.000 0.491 688 N N -0.307 118.370 118.700 -0.038 0.000 2.203 688 N HA 0.182 4.922 4.740 -0.001 0.000 0.207 688 N C 0.252 175.749 175.510 -0.022 0.000 1.130 688 N CA -0.378 52.654 53.050 -0.030 0.000 0.861 688 N CB 0.359 38.828 38.487 -0.030 0.000 1.005 688 N HN 0.449 nan 8.380 nan 0.000 0.507 689 R N 0.821 121.309 120.500 -0.020 0.000 2.449 689 R HA 0.196 4.536 4.340 -0.001 0.000 0.296 689 R C -0.358 175.936 176.300 -0.011 0.000 1.047 689 R CA 0.315 56.406 56.100 -0.015 0.000 1.018 689 R CB 0.289 30.581 30.300 -0.013 0.000 0.962 689 R HN 0.032 nan 8.270 nan 0.000 0.428 690 S N 1.729 117.416 115.700 -0.022 0.000 2.707 690 S HA 0.208 4.678 4.470 -0.001 0.000 0.276 690 S C 0.883 175.434 174.600 -0.080 0.000 1.179 690 S CA -0.869 57.305 58.200 -0.044 0.000 0.992 690 S CB 1.790 64.955 63.200 -0.057 0.000 1.030 690 S HN 0.698 nan 8.310 nan 0.000 0.554 691 T N 1.647 116.090 114.554 -0.184 0.000 2.925 691 T HA 0.095 4.445 4.350 -0.001 0.000 0.232 691 T C 0.253 174.779 174.700 -0.290 0.000 1.055 691 T CA 0.830 62.749 62.100 -0.302 0.000 1.419 691 T CB -0.500 68.004 68.868 -0.606 0.000 1.094 691 T HN 0.600 nan 8.240 nan 0.000 0.423 692 H N 0.000 118.797 119.070 -0.455 0.000 2.539 692 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 692 H CA 0.000 55.690 56.048 -0.597 0.000 1.023 692 H CB 0.000 29.340 29.762 -0.703 0.000 1.292 692 H HN 0.000 nan 8.280 nan 0.000 0.496