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 3mvb_1_O DATA FIRST_RESID 73 DATA SEQUENCE EDLLKNLLTM GVDIDMARKR QPGVFHRMIT NEQDLKMFLL SKGASKEVIA DATA SEQUENCE SIISRYPRAI TRTPENLSKR WDLWRKIVTS DLEIVNILEA SPESFFRSNN DATA SEQUENCE NLNLENNIKF LYSVGLTRKC LCRLLTNAPR TFSNSLDLNK QMVEFLQAAG DATA SEQUENCE LSLGHNDPAD FVRKIIFKNP AILIQSTKRV KANIEFLRST FNLNSEELLV DATA SEQUENCE LICGPGAEIL DLSNDAARRS YANIKEKLFS LGCTEEEVQK FVLSYPDVIF DATA SEQUENCE LAEKKFNDKI DCLMEENISI SQIIENPRVL DSSISTLKSR IKELVNAGCN DATA SEQUENCE LSTLNITLLS WSKKRYEAKL KKLS 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 73 E HA 0.000 nan 4.350 nan 0.000 0.291 73 E C 0.000 176.611 176.600 0.018 0.000 1.382 73 E CA 0.000 56.410 56.400 0.017 0.000 0.976 73 E CB 0.000 29.705 29.700 0.009 0.000 0.812 74 D N 1.524 121.928 120.400 0.008 0.000 2.352 74 D HA 0.198 4.841 4.640 0.006 0.000 0.232 74 D C 1.702 178.005 176.300 0.006 0.000 1.055 74 D CA 0.849 54.854 54.000 0.008 0.000 0.891 74 D CB -0.351 40.450 40.800 0.002 0.000 0.897 74 D HN 0.183 nan 8.370 nan 0.000 0.529 75 L N 0.276 121.499 121.223 0.001 0.000 1.965 75 L HA -0.243 4.101 4.340 0.006 0.000 0.226 75 L C 2.572 179.452 176.870 0.016 0.000 1.083 75 L CA 2.054 56.886 54.840 -0.014 0.000 0.790 75 L CB -0.630 41.410 42.059 -0.031 0.000 0.898 75 L HN 0.428 nan 8.230 nan 0.000 0.439 76 L N -0.895 120.366 121.223 0.064 0.000 2.051 76 L HA -0.306 4.037 4.340 0.006 0.000 0.214 76 L C 2.610 179.508 176.870 0.047 0.000 1.076 76 L CA 1.936 56.827 54.840 0.086 0.000 0.758 76 L CB -0.939 41.174 42.059 0.091 0.000 0.890 76 L HN 0.347 nan 8.230 nan 0.000 0.433 77 K N 0.033 120.451 120.400 0.030 0.000 2.032 77 K HA -0.163 4.161 4.320 0.006 0.000 0.209 77 K C 1.921 178.528 176.600 0.012 0.000 1.048 77 K CA 1.535 57.833 56.287 0.019 0.000 0.927 77 K CB -0.459 32.048 32.500 0.013 0.000 0.712 77 K HN 0.394 nan 8.250 nan 0.000 0.441 78 N N 1.599 120.302 118.700 0.006 0.000 2.005 78 N HA -0.208 4.535 4.740 0.006 0.000 0.199 78 N C 2.084 177.595 175.510 0.001 0.000 1.054 78 N CA 1.450 54.498 53.050 -0.003 0.000 0.864 78 N CB -0.800 37.677 38.487 -0.017 0.000 1.063 78 N HN 0.112 nan 8.380 nan 0.000 0.428 79 L N 0.731 121.958 121.223 0.005 0.000 1.991 79 L HA -0.237 4.107 4.340 0.006 0.000 0.221 79 L C 2.622 179.505 176.870 0.022 0.000 1.079 79 L CA 1.179 56.028 54.840 0.016 0.000 0.778 79 L CB -0.803 41.286 42.059 0.050 0.000 0.893 79 L HN 0.163 nan 8.230 nan 0.000 0.437 80 L N 0.167 121.407 121.223 0.028 0.000 2.021 80 L HA -0.274 4.070 4.340 0.006 0.000 0.215 80 L C 2.738 179.617 176.870 0.014 0.000 1.074 80 L CA 2.729 57.583 54.840 0.022 0.000 0.760 80 L CB -0.747 41.325 42.059 0.021 0.000 0.889 80 L HN 0.534 nan 8.230 nan 0.000 0.433 81 T N -3.997 110.563 114.554 0.010 0.000 2.951 81 T HA -0.134 4.219 4.350 0.006 0.000 0.268 81 T C 1.831 176.534 174.700 0.005 0.000 1.073 81 T CA 1.233 63.337 62.100 0.006 0.000 1.134 81 T CB -0.438 68.432 68.868 0.003 0.000 0.884 81 T HN 0.367 nan 8.240 nan 0.000 0.479 82 M N 0.780 120.382 119.600 0.005 0.000 2.229 82 M HA 0.160 4.644 4.480 0.006 0.000 0.264 82 M C 2.150 178.454 176.300 0.006 0.000 1.063 82 M CA 1.584 56.885 55.300 0.003 0.000 1.114 82 M CB -0.542 32.057 32.600 -0.001 0.000 1.387 82 M HN 0.674 nan 8.290 nan 0.000 0.420 83 G N 0.149 108.955 108.800 0.010 0.000 2.168 83 G HA2 -0.159 3.805 3.960 0.006 0.000 0.197 83 G HA3 -0.159 3.805 3.960 0.006 0.000 0.197 83 G C 0.090 175.001 174.900 0.017 0.000 0.997 83 G CA -0.287 44.820 45.100 0.012 0.000 0.658 83 G HN 0.265 nan 8.290 nan 0.000 0.513 84 V N 1.316 121.242 119.914 0.021 0.000 2.999 84 V HA 0.296 4.420 4.120 0.006 0.000 0.307 84 V C 0.722 176.836 176.094 0.033 0.000 1.084 84 V CA 0.671 62.989 62.300 0.030 0.000 1.155 84 V CB 1.547 33.395 31.823 0.040 0.000 0.975 84 V HN 0.348 nan 8.190 nan 0.000 0.490 85 D N 3.359 123.780 120.400 0.035 0.000 2.524 85 D HA 0.239 4.882 4.640 0.006 0.000 0.222 85 D C 0.978 177.296 176.300 0.030 0.000 1.142 85 D CA -0.058 53.958 54.000 0.026 0.000 0.973 85 D CB 0.377 41.190 40.800 0.021 0.000 1.025 85 D HN 0.442 nan 8.370 nan 0.000 0.519 86 I N 1.571 122.160 120.570 0.032 0.000 2.127 86 I HA -0.288 3.886 4.170 0.006 0.000 0.241 86 I C 1.654 177.726 176.117 -0.076 0.000 1.075 86 I CA 0.927 62.242 61.300 0.026 0.000 1.334 86 I CB 0.067 38.085 38.000 0.030 0.000 1.040 86 I HN 0.240 nan 8.210 nan 0.000 0.405 87 D N 0.451 120.811 120.400 -0.066 0.000 2.133 87 D HA -0.204 4.440 4.640 0.006 0.000 0.195 87 D C 2.202 178.449 176.300 -0.089 0.000 0.997 87 D CA 1.391 55.337 54.000 -0.091 0.000 0.840 87 D CB -0.212 40.555 40.800 -0.055 0.000 0.947 87 D HN 0.235 nan 8.370 nan 0.000 0.452 88 M N 0.244 119.816 119.600 -0.047 0.000 2.200 88 M HA 0.020 4.503 4.480 0.006 0.000 0.265 88 M C 2.276 178.558 176.300 -0.030 0.000 1.066 88 M CA 0.664 55.947 55.300 -0.029 0.000 1.127 88 M CB -0.930 31.670 32.600 -0.000 0.000 1.379 88 M HN -0.026 nan 8.290 nan 0.000 0.420 89 A N 0.283 123.096 122.820 -0.012 0.000 1.930 89 A HA -0.149 4.174 4.320 0.006 0.000 0.217 89 A C 2.293 179.843 177.584 -0.058 0.000 1.175 89 A CA 1.268 53.337 52.037 0.053 0.000 0.627 89 A CB -0.525 18.608 19.000 0.221 0.000 0.815 89 A HN 0.453 nan 8.150 nan 0.000 0.443 90 R N -0.315 119.975 120.500 -0.350 0.000 2.092 90 R HA -0.113 4.231 4.340 0.006 0.000 0.231 90 R C 2.333 178.486 176.300 -0.246 0.000 1.119 90 R CA 1.404 57.161 56.100 -0.571 0.000 0.970 90 R CB -0.317 29.608 30.300 -0.624 0.000 0.864 90 R HN 0.600 nan 8.270 nan 0.000 0.440 91 K N 1.472 121.783 120.400 -0.148 0.000 2.025 91 K HA -0.162 4.161 4.320 0.006 0.000 0.207 91 K C 2.026 178.597 176.600 -0.048 0.000 1.049 91 K CA 1.340 57.579 56.287 -0.080 0.000 0.933 91 K CB 0.057 32.525 32.500 -0.053 0.000 0.714 91 K HN 0.051 nan 8.250 nan 0.000 0.438 92 R N 0.225 120.707 120.500 -0.031 0.000 2.070 92 R HA -0.059 4.285 4.340 0.006 0.000 0.232 92 R C 0.667 176.954 176.300 -0.022 0.000 1.138 92 R CA 1.518 57.614 56.100 -0.007 0.000 0.936 92 R CB 0.018 30.327 30.300 0.016 0.000 0.839 92 R HN 0.269 nan 8.270 nan 0.000 0.429 93 Q N -0.550 119.239 119.800 -0.018 0.000 2.932 93 Q HA 0.192 4.535 4.340 0.006 0.000 0.248 93 Q C -2.228 173.791 176.000 0.032 0.000 0.982 93 Q CA -1.547 54.244 55.803 -0.020 0.000 0.730 93 Q CB 2.076 30.757 28.738 -0.095 0.000 1.249 93 Q HN 0.059 nan 8.270 nan 0.000 0.476 94 P HA -0.165 nan 4.420 nan 0.000 0.218 94 P C 1.367 178.478 177.300 -0.315 0.000 1.149 94 P CA 1.171 64.172 63.100 -0.164 0.000 0.817 94 P CB 0.303 31.960 31.700 -0.071 0.000 0.785 95 G N 0.173 108.892 108.800 -0.136 0.000 2.446 95 G HA2 -0.269 3.695 3.960 0.006 0.000 0.217 95 G HA3 -0.269 3.695 3.960 0.006 0.000 0.217 95 G C 1.618 176.446 174.900 -0.120 0.000 1.168 95 G CA 0.964 46.006 45.100 -0.095 0.000 0.771 95 G HN 0.147 nan 8.290 nan 0.000 0.551 96 V N 0.415 120.281 119.914 -0.082 0.000 2.439 96 V HA -0.202 3.922 4.120 0.006 0.000 0.253 96 V C 2.460 178.401 176.094 -0.254 0.000 1.074 96 V CA 1.723 63.917 62.300 -0.176 0.000 1.076 96 V CB -0.629 31.029 31.823 -0.274 0.000 0.664 96 V HN 0.346 nan 8.190 nan 0.000 0.461 97 F N -0.611 119.182 119.950 -0.262 0.000 2.615 97 F HA 0.079 4.609 4.527 0.005 0.000 0.297 97 F C 1.772 177.505 175.800 -0.113 0.000 1.124 97 F CA 0.507 58.389 58.000 -0.197 0.000 1.451 97 F CB -0.718 38.161 39.000 -0.202 0.000 1.103 97 F HN 0.307 nan 8.300 nan 0.000 0.569 98 H N -0.256 118.897 119.070 0.138 0.000 2.770 98 H HA 0.291 4.851 4.556 0.006 0.000 0.315 98 H C 0.090 175.432 175.328 0.024 0.000 1.127 98 H CA -0.231 55.857 56.048 0.066 0.000 1.155 98 H CB -0.188 29.604 29.762 0.050 0.000 1.397 98 H HN -0.038 nan 8.280 nan 0.000 0.538 99 R N 0.685 121.225 120.500 0.067 0.000 2.437 99 R HA 0.246 4.590 4.340 0.006 0.000 0.310 99 R C 0.467 176.770 176.300 0.005 0.000 0.955 99 R CA -0.425 55.684 56.100 0.015 0.000 0.851 99 R CB 1.480 31.753 30.300 -0.045 0.000 1.161 99 R HN 0.291 nan 8.270 nan 0.000 0.446 100 M N 1.807 121.413 119.600 0.010 0.000 2.067 100 M HA -0.051 4.433 4.480 0.006 0.000 0.260 100 M C 0.631 176.922 176.300 -0.014 0.000 1.069 100 M CA 1.712 57.014 55.300 0.004 0.000 1.117 100 M CB 0.117 32.721 32.600 0.005 0.000 1.334 100 M HN 0.324 nan 8.290 nan 0.000 0.407 101 I N 0.861 121.417 120.570 -0.022 0.000 2.412 101 I HA 0.332 4.505 4.170 0.006 0.000 0.296 101 I C -0.010 176.075 176.117 -0.054 0.000 0.987 101 I CA -0.215 61.065 61.300 -0.033 0.000 1.180 101 I CB 1.173 39.158 38.000 -0.024 0.000 1.340 101 I HN 0.234 nan 8.210 nan 0.000 0.455 102 T N 1.281 115.795 114.554 -0.066 0.000 2.923 102 T HA 0.439 4.793 4.350 0.006 0.000 0.311 102 T C -0.342 174.314 174.700 -0.073 0.000 1.183 102 T CA -0.926 61.121 62.100 -0.089 0.000 1.020 102 T CB 1.231 70.013 68.868 -0.143 0.000 1.165 102 T HN 0.519 nan 8.240 nan 0.000 0.482 103 N N 1.087 119.745 118.700 -0.070 0.000 2.453 103 N HA 0.084 4.827 4.740 0.006 0.000 0.270 103 N C 1.579 177.058 175.510 -0.052 0.000 1.195 103 N CA -0.504 52.515 53.050 -0.051 0.000 0.902 103 N CB 0.524 38.988 38.487 -0.039 0.000 1.186 103 N HN 0.753 nan 8.380 nan 0.000 0.510 104 E N 1.236 121.393 120.200 -0.072 0.000 2.267 104 E HA -0.294 4.060 4.350 0.006 0.000 0.197 104 E C 1.406 177.983 176.600 -0.038 0.000 0.998 104 E CA 1.201 57.558 56.400 -0.072 0.000 0.830 104 E CB 0.035 29.679 29.700 -0.093 0.000 0.751 104 E HN 0.564 nan 8.360 nan 0.000 0.491 105 Q N 1.387 121.170 119.800 -0.028 0.000 2.123 105 Q HA -0.076 4.267 4.340 0.006 0.000 0.196 105 Q C 1.324 177.327 176.000 0.005 0.000 0.958 105 Q CA 1.258 57.054 55.803 -0.012 0.000 0.841 105 Q CB -0.410 28.320 28.738 -0.013 0.000 0.915 105 Q HN 0.170 nan 8.270 nan 0.000 0.455 106 D N 1.356 121.759 120.400 0.005 0.000 2.117 106 D HA -0.114 4.530 4.640 0.006 0.000 0.197 106 D C 2.093 178.432 176.300 0.066 0.000 0.987 106 D CA 0.886 54.901 54.000 0.025 0.000 0.829 106 D CB -0.162 40.640 40.800 0.004 0.000 0.961 106 D HN 0.174 nan 8.370 nan 0.000 0.460 107 L N 1.738 122.991 121.223 0.050 0.000 1.989 107 L HA -0.184 4.160 4.340 0.006 0.000 0.211 107 L C 2.119 179.060 176.870 0.118 0.000 1.071 107 L CA 1.908 56.808 54.840 0.099 0.000 0.749 107 L CB -0.774 41.302 42.059 0.029 0.000 0.890 107 L HN -0.110 nan 8.230 nan 0.000 0.431 108 K N -1.156 119.273 120.400 0.050 0.000 2.059 108 K HA -0.247 4.077 4.320 0.006 0.000 0.212 108 K C 1.943 178.560 176.600 0.028 0.000 1.050 108 K CA 2.173 58.477 56.287 0.029 0.000 0.927 108 K CB -0.109 32.395 32.500 0.007 0.000 0.714 108 K HN 0.314 nan 8.250 nan 0.000 0.447 109 M N -0.165 119.459 119.600 0.039 0.000 2.132 109 M HA -0.097 4.387 4.480 0.006 0.000 0.263 109 M C 2.156 178.467 176.300 0.019 0.000 1.065 109 M CA 1.198 56.510 55.300 0.020 0.000 1.122 109 M CB -1.163 31.454 32.600 0.027 0.000 1.365 109 M HN 0.157 nan 8.290 nan 0.000 0.411 110 F N 1.466 121.372 119.950 -0.072 0.000 2.102 110 F HA -0.168 4.363 4.527 0.006 0.000 0.298 110 F C 2.032 177.723 175.800 -0.182 0.000 1.105 110 F CA 1.578 59.506 58.000 -0.119 0.000 1.239 110 F CB -0.330 38.627 39.000 -0.071 0.000 0.991 110 F HN -0.003 nan 8.300 nan 0.000 0.474 111 L N -0.470 120.699 121.223 -0.090 0.000 2.109 111 L HA -0.177 4.167 4.340 0.006 0.000 0.207 111 L C 2.496 179.243 176.870 -0.205 0.000 1.086 111 L CA 0.733 55.461 54.840 -0.186 0.000 0.760 111 L CB -0.718 41.364 42.059 0.038 0.000 0.910 111 L HN 0.210 nan 8.230 nan 0.000 0.437 112 L N -0.443 120.703 121.223 -0.128 0.000 2.042 112 L HA -0.266 4.078 4.340 0.006 0.000 0.210 112 L C 2.937 179.699 176.870 -0.181 0.000 1.076 112 L CA 1.670 56.440 54.840 -0.116 0.000 0.749 112 L CB -0.513 41.503 42.059 -0.071 0.000 0.893 112 L HN 0.374 nan 8.230 nan 0.000 0.432 113 S N -0.006 115.545 115.700 -0.249 0.000 2.387 113 S HA -0.257 4.216 4.470 0.006 0.000 0.230 113 S C 1.653 176.014 174.600 -0.398 0.000 1.035 113 S CA 1.551 59.565 58.200 -0.310 0.000 1.014 113 S CB -0.133 62.838 63.200 -0.383 0.000 0.836 113 S HN 0.365 nan 8.310 nan 0.000 0.466 114 K N -0.045 120.025 120.400 -0.551 0.000 2.576 114 K HA 0.381 4.705 4.320 0.006 0.000 0.209 114 K C 0.990 177.430 176.600 -0.267 0.000 1.049 114 K CA 0.348 56.288 56.287 -0.579 0.000 1.140 114 K CB 0.246 31.992 32.500 -1.256 0.000 0.871 114 K HN 0.518 nan 8.250 nan 0.000 0.479 115 G N 0.509 109.202 108.800 -0.178 0.000 2.279 115 G HA2 -0.296 3.668 3.960 0.006 0.000 0.223 115 G HA3 -0.296 3.668 3.960 0.006 0.000 0.223 115 G C 0.307 175.177 174.900 -0.051 0.000 1.015 115 G CA -0.211 44.842 45.100 -0.080 0.000 0.621 115 G HN 0.457 nan 8.290 nan 0.000 0.506 116 A N 1.067 123.852 122.820 -0.059 0.000 2.567 116 A HA 0.555 4.878 4.320 0.006 0.000 0.240 116 A C 1.190 178.763 177.584 -0.018 0.000 1.053 116 A CA 1.312 53.337 52.037 -0.018 0.000 0.755 116 A CB 0.038 19.033 19.000 -0.009 0.000 0.978 116 A HN 2.150 nan 8.150 nan 0.000 0.507 117 S N 2.089 117.788 115.700 -0.002 0.000 2.584 117 S HA 0.097 4.570 4.470 0.006 0.000 0.270 117 S C 1.168 175.768 174.600 0.000 0.000 1.346 117 S CA 0.360 58.559 58.200 -0.002 0.000 1.018 117 S CB 0.782 63.986 63.200 0.006 0.000 0.899 117 S HN 0.841 nan 8.310 nan 0.000 0.542 118 K N 0.788 121.186 120.400 -0.002 0.000 2.147 118 K HA -0.163 4.161 4.320 0.006 0.000 0.205 118 K C 1.518 178.122 176.600 0.007 0.000 1.049 118 K CA 1.847 58.133 56.287 -0.000 0.000 0.936 118 K CB -0.234 32.265 32.500 -0.002 0.000 0.722 118 K HN 0.746 nan 8.250 nan 0.000 0.446 119 E N 0.047 120.253 120.200 0.010 0.000 2.158 119 E HA -0.070 4.284 4.350 0.006 0.000 0.191 119 E C 1.854 178.466 176.600 0.021 0.000 0.982 119 E CA 0.613 57.022 56.400 0.014 0.000 0.823 119 E CB 0.124 29.833 29.700 0.014 0.000 0.766 119 E HN 0.033 nan 8.360 nan 0.000 0.468 120 V N 1.047 120.976 119.914 0.024 0.000 2.261 120 V HA -0.261 3.862 4.120 0.006 0.000 0.246 120 V C 2.113 178.230 176.094 0.039 0.000 1.047 120 V CA 1.608 63.929 62.300 0.035 0.000 1.015 120 V CB -0.402 31.444 31.823 0.038 0.000 0.642 120 V HN 0.295 nan 8.190 nan 0.000 0.446 121 I N 0.397 120.985 120.570 0.030 0.000 2.194 121 I HA -0.299 3.875 4.170 0.006 0.000 0.246 121 I C 2.656 178.781 176.117 0.013 0.000 1.093 121 I CA 1.647 62.962 61.300 0.025 0.000 1.355 121 I CB -0.688 37.322 38.000 0.016 0.000 1.046 121 I HN 0.325 nan 8.210 nan 0.000 0.413 122 A N 0.177 123.006 122.820 0.014 0.000 1.877 122 A HA -0.249 4.074 4.320 0.006 0.000 0.216 122 A C 2.530 180.126 177.584 0.021 0.000 1.186 122 A CA 2.213 54.258 52.037 0.013 0.000 0.620 122 A CB -0.908 18.101 19.000 0.015 0.000 0.822 122 A HN 0.438 nan 8.150 nan 0.000 0.443 123 S N -0.109 115.608 115.700 0.029 0.000 2.359 123 S HA -0.168 4.305 4.470 0.006 0.000 0.224 123 S C 1.952 176.582 174.600 0.049 0.000 1.035 123 S CA 1.639 59.863 58.200 0.040 0.000 1.018 123 S CB -0.606 62.619 63.200 0.043 0.000 0.876 123 S HN 0.469 nan 8.310 nan 0.000 0.448 124 I N 0.775 121.375 120.570 0.050 0.000 2.226 124 I HA -0.153 4.020 4.170 0.006 0.000 0.245 124 I C 2.257 178.380 176.117 0.010 0.000 1.100 124 I CA 1.373 62.707 61.300 0.057 0.000 1.374 124 I CB -0.405 37.638 38.000 0.070 0.000 1.057 124 I HN 0.350 nan 8.210 nan 0.000 0.413 125 I N 0.166 120.721 120.570 -0.025 0.000 2.439 125 I HA -0.208 3.966 4.170 0.006 0.000 0.251 125 I C 2.437 178.557 176.117 0.005 0.000 1.139 125 I CA 1.028 62.297 61.300 -0.052 0.000 1.438 125 I CB -0.137 37.826 38.000 -0.063 0.000 1.085 125 I HN 0.104 nan 8.210 nan 0.000 0.427 126 S N 0.297 116.017 115.700 0.033 0.000 2.453 126 S HA -0.054 4.419 4.470 0.006 0.000 0.231 126 S C 1.955 176.596 174.600 0.068 0.000 1.005 126 S CA 0.941 59.172 58.200 0.053 0.000 0.949 126 S CB -0.152 63.075 63.200 0.045 0.000 0.774 126 S HN 0.419 nan 8.310 nan 0.000 0.510 127 R N -1.011 119.542 120.500 0.089 0.000 2.206 127 R HA 0.210 4.554 4.340 0.006 0.000 0.198 127 R C -0.301 176.131 176.300 0.220 0.000 0.986 127 R CA 0.502 56.682 56.100 0.132 0.000 1.029 127 R CB 0.308 30.689 30.300 0.134 0.000 0.966 127 R HN 0.309 nan 8.270 nan 0.000 0.487 128 Y N 0.376 120.684 120.300 0.013 0.000 2.516 128 Y HA 0.265 4.818 4.550 0.005 0.000 0.329 128 Y C -2.333 173.528 175.900 -0.064 0.000 1.095 128 Y CA -2.603 55.499 58.100 0.004 0.000 1.213 128 Y CB 1.431 39.919 38.460 0.045 0.000 1.109 128 Y HN -0.104 nan 8.280 nan 0.000 0.630 129 P HA -0.235 nan 4.420 nan 0.000 0.217 129 P C 1.556 178.695 177.300 -0.267 0.000 1.151 129 P CA 1.615 64.602 63.100 -0.189 0.000 0.849 129 P CB 0.181 31.819 31.700 -0.103 0.000 0.787 130 R N -0.081 120.196 120.500 -0.370 0.000 2.261 130 R HA -0.147 4.197 4.340 0.006 0.000 0.236 130 R C 1.916 178.161 176.300 -0.092 0.000 1.141 130 R CA 1.190 57.140 56.100 -0.249 0.000 1.001 130 R CB -0.703 29.415 30.300 -0.304 0.000 0.866 130 R HN 0.073 nan 8.270 nan 0.000 0.468 131 A N 1.650 124.407 122.820 -0.105 0.000 1.986 131 A HA -0.172 4.152 4.320 0.006 0.000 0.220 131 A C 2.059 179.523 177.584 -0.199 0.000 1.171 131 A CA 1.596 53.466 52.037 -0.279 0.000 0.640 131 A CB -0.710 17.747 19.000 -0.904 0.000 0.811 131 A HN 0.644 nan 8.150 nan 0.000 0.451 132 I N -2.173 118.285 120.570 -0.185 0.000 3.444 132 I HA -0.000 4.173 4.170 0.006 0.000 0.287 132 I C 1.520 177.576 176.117 -0.101 0.000 1.302 132 I CA 1.571 62.786 61.300 -0.141 0.000 1.368 132 I CB -0.500 37.396 38.000 -0.174 0.000 1.048 132 I HN 0.283 nan 8.210 nan 0.000 0.487 133 T N -1.395 113.111 114.554 -0.080 0.000 3.163 133 T HA 0.287 4.641 4.350 0.006 0.000 0.252 133 T C 0.692 175.381 174.700 -0.017 0.000 1.056 133 T CA -0.562 61.504 62.100 -0.056 0.000 0.947 133 T CB -0.051 68.781 68.868 -0.060 0.000 1.016 133 T HN 0.167 nan 8.240 nan 0.000 0.554 134 R N 2.497 123.000 120.500 0.005 0.000 2.486 134 R HA 0.501 4.844 4.340 0.006 0.000 0.286 134 R C 0.312 176.600 176.300 -0.020 0.000 0.999 134 R CA -0.353 55.761 56.100 0.022 0.000 0.993 134 R CB 1.160 31.525 30.300 0.108 0.000 1.084 134 R HN 0.514 nan 8.270 nan 0.000 0.487 135 T N -1.016 113.515 114.554 -0.039 0.000 2.922 135 T HA 0.293 4.646 4.350 0.006 0.000 0.285 135 T C -1.861 172.774 174.700 -0.108 0.000 1.005 135 T CA -1.878 60.188 62.100 -0.057 0.000 1.061 135 T CB 1.528 70.372 68.868 -0.041 0.000 1.007 135 T HN 0.166 nan 8.240 nan 0.000 0.502 136 P HA -0.147 nan 4.420 nan 0.000 0.218 136 P C 1.364 178.581 177.300 -0.138 0.000 1.148 136 P CA 1.190 64.197 63.100 -0.154 0.000 0.822 136 P CB 0.031 31.700 31.700 -0.052 0.000 0.784 137 E N -0.203 119.953 120.200 -0.073 0.000 2.031 137 E HA -0.221 4.133 4.350 0.006 0.000 0.193 137 E C 1.785 178.350 176.600 -0.059 0.000 0.994 137 E CA 1.358 57.732 56.400 -0.043 0.000 0.800 137 E CB -1.310 28.375 29.700 -0.024 0.000 0.752 137 E HN 0.286 nan 8.360 nan 0.000 0.447 138 N N 0.707 119.363 118.700 -0.074 0.000 2.043 138 N HA -0.154 4.589 4.740 0.006 0.000 0.193 138 N C 1.969 177.410 175.510 -0.115 0.000 1.037 138 N CA 1.375 54.378 53.050 -0.078 0.000 0.851 138 N CB -0.172 38.275 38.487 -0.067 0.000 1.027 138 N HN 0.076 nan 8.380 nan 0.000 0.422 139 L N 0.080 121.177 121.223 -0.210 0.000 2.017 139 L HA -0.179 4.165 4.340 0.006 0.000 0.208 139 L C 2.614 179.378 176.870 -0.177 0.000 1.073 139 L CA 1.038 55.688 54.840 -0.316 0.000 0.745 139 L CB -0.587 40.915 42.059 -0.929 0.000 0.894 139 L HN 0.228 nan 8.230 nan 0.000 0.432 140 S N -0.612 114.966 115.700 -0.203 0.000 2.419 140 S HA -0.184 4.290 4.470 0.006 0.000 0.233 140 S C 2.180 176.907 174.600 0.212 0.000 1.016 140 S CA 1.106 59.396 58.200 0.150 0.000 0.974 140 S CB -0.073 63.203 63.200 0.127 0.000 0.786 140 S HN 0.201 nan 8.310 nan 0.000 0.492 141 K N 1.385 121.848 120.400 0.104 0.000 2.007 141 K HA 0.078 4.402 4.320 0.006 0.000 0.206 141 K C 2.460 179.133 176.600 0.123 0.000 1.047 141 K CA 1.101 57.448 56.287 0.100 0.000 0.937 141 K CB -0.617 31.906 32.500 0.038 0.000 0.718 141 K HN 0.416 nan 8.250 nan 0.000 0.438 142 R N -0.338 120.189 120.500 0.044 0.000 2.081 142 R HA -0.161 4.183 4.340 0.006 0.000 0.235 142 R C 2.258 178.629 176.300 0.118 0.000 1.131 142 R CA 1.473 57.538 56.100 -0.059 0.000 0.960 142 R CB -0.389 29.614 30.300 -0.495 0.000 0.856 142 R HN 0.374 nan 8.270 nan 0.000 0.436 143 W N 1.994 123.408 121.300 0.189 0.000 2.335 143 W HA -0.239 4.424 4.660 0.005 0.000 0.311 143 W C 0.988 177.631 176.519 0.206 0.000 1.213 143 W CA 1.791 59.288 57.345 0.254 0.000 1.274 143 W CB -0.401 29.273 29.460 0.356 0.000 1.148 143 W HN 0.176 nan 8.180 nan 0.000 0.498 144 D N 0.402 121.080 120.400 0.463 0.000 2.144 144 D HA -0.158 4.485 4.640 0.006 0.000 0.199 144 D C 2.366 178.802 176.300 0.226 0.000 0.984 144 D CA 1.447 55.646 54.000 0.331 0.000 0.834 144 D CB -0.701 40.247 40.800 0.246 0.000 0.955 144 D HN 0.220 nan 8.370 nan 0.000 0.465 145 L N -0.657 120.694 121.223 0.213 0.000 2.017 145 L HA -0.172 4.172 4.340 0.006 0.000 0.208 145 L C 2.372 179.362 176.870 0.199 0.000 1.073 145 L CA 0.938 55.892 54.840 0.190 0.000 0.745 145 L CB -0.459 41.715 42.059 0.191 0.000 0.894 145 L HN 0.132 nan 8.230 nan 0.000 0.432 146 W N 0.277 121.510 121.300 -0.113 0.000 2.325 146 W HA -0.167 4.496 4.660 0.005 0.000 0.299 146 W C 2.640 179.031 176.519 -0.213 0.000 1.215 146 W CA 0.734 57.933 57.345 -0.243 0.000 1.244 146 W CB -0.498 28.760 29.460 -0.337 0.000 1.140 146 W HN 0.008 nan 8.180 nan 0.000 0.523 147 R N 0.604 121.163 120.500 0.098 0.000 2.316 147 R HA -0.037 4.306 4.340 0.006 0.000 0.202 147 R C 1.493 177.829 176.300 0.060 0.000 1.029 147 R CA 0.645 56.789 56.100 0.074 0.000 1.018 147 R CB -0.312 30.083 30.300 0.158 0.000 0.888 147 R HN 0.124 nan 8.270 nan 0.000 0.471 148 K N 0.089 120.523 120.400 0.057 0.000 2.486 148 K HA 0.077 4.401 4.320 0.006 0.000 0.194 148 K C 1.655 178.267 176.600 0.020 0.000 1.033 148 K CA 0.576 56.895 56.287 0.053 0.000 1.004 148 K CB 0.306 32.854 32.500 0.081 0.000 0.798 148 K HN 0.253 nan 8.250 nan 0.000 0.495 149 I N -0.896 119.636 120.570 -0.065 0.000 3.650 149 I HA -0.002 4.172 4.170 0.006 0.000 0.261 149 I C 0.487 176.531 176.117 -0.122 0.000 1.154 149 I CA -0.011 61.206 61.300 -0.139 0.000 1.418 149 I CB 0.471 38.251 38.000 -0.368 0.000 1.539 149 I HN -0.303 nan 8.210 nan 0.000 0.449 150 V N 1.527 121.357 119.914 -0.141 0.000 2.785 150 V HA 0.071 4.195 4.120 0.006 0.000 0.300 150 V C 1.399 177.475 176.094 -0.031 0.000 1.062 150 V CA 0.549 62.792 62.300 -0.095 0.000 1.029 150 V CB 1.565 33.318 31.823 -0.116 0.000 1.024 150 V HN 0.510 nan 8.190 nan 0.000 0.477 151 T N -1.230 113.316 114.554 -0.012 0.000 3.044 151 T HA 0.140 4.494 4.350 0.006 0.000 0.250 151 T C 0.556 175.278 174.700 0.036 0.000 1.081 151 T CA 0.460 62.569 62.100 0.016 0.000 1.040 151 T CB 0.078 68.954 68.868 0.013 0.000 0.962 151 T HN 0.728 nan 8.240 nan 0.000 0.506 152 S N -0.222 115.500 115.700 0.037 0.000 2.599 152 S HA 0.498 4.972 4.470 0.006 0.000 0.287 152 S C -0.188 174.474 174.600 0.103 0.000 1.105 152 S CA -0.760 57.479 58.200 0.065 0.000 0.899 152 S CB 2.081 65.308 63.200 0.045 0.000 1.100 152 S HN -0.082 nan 8.310 nan 0.000 0.482 153 D N 0.420 120.923 120.400 0.171 0.000 2.183 153 D HA -0.039 4.604 4.640 0.006 0.000 0.203 153 D C 1.752 178.187 176.300 0.225 0.000 0.969 153 D CA 0.743 54.939 54.000 0.328 0.000 0.842 153 D CB -0.220 40.753 40.800 0.289 0.000 0.957 153 D HN 0.405 nan 8.370 nan 0.000 0.484 154 L N 1.628 122.923 121.223 0.118 0.000 2.017 154 L HA -0.150 4.193 4.340 0.006 0.000 0.208 154 L C 1.952 178.853 176.870 0.051 0.000 1.073 154 L CA 1.731 56.617 54.840 0.076 0.000 0.745 154 L CB -0.554 41.532 42.059 0.046 0.000 0.894 154 L HN -0.049 nan 8.230 nan 0.000 0.432 155 E N -0.412 119.808 120.200 0.033 0.000 2.049 155 E HA -0.277 4.076 4.350 0.006 0.000 0.198 155 E C 2.235 178.832 176.600 -0.005 0.000 1.007 155 E CA 2.026 58.429 56.400 0.005 0.000 0.809 155 E CB -0.275 29.418 29.700 -0.013 0.000 0.749 155 E HN 0.557 nan 8.360 nan 0.000 0.450 156 I N 0.547 121.091 120.570 -0.043 0.000 2.142 156 I HA -0.256 3.918 4.170 0.006 0.000 0.240 156 I C 2.436 178.470 176.117 -0.138 0.000 1.078 156 I CA 0.793 61.990 61.300 -0.170 0.000 1.343 156 I CB -0.427 37.166 38.000 -0.678 0.000 1.046 156 I HN 0.009 nan 8.210 nan 0.000 0.405 157 V N 1.643 121.563 119.914 0.010 0.000 2.370 157 V HA -0.333 3.790 4.120 0.006 0.000 0.252 157 V C 2.178 178.297 176.094 0.042 0.000 1.068 157 V CA 2.143 64.495 62.300 0.087 0.000 1.061 157 V CB -0.912 30.994 31.823 0.139 0.000 0.656 157 V HN 0.473 nan 8.190 nan 0.000 0.455 158 N N -0.134 118.587 118.700 0.036 0.000 2.171 158 N HA -0.015 4.729 4.740 0.006 0.000 0.184 158 N C 1.728 177.266 175.510 0.047 0.000 1.021 158 N CA 1.406 54.478 53.050 0.037 0.000 0.854 158 N CB -0.319 38.185 38.487 0.028 0.000 0.994 158 N HN 0.457 nan 8.380 nan 0.000 0.426 159 I N 0.439 121.043 120.570 0.056 0.000 2.208 159 I HA -0.237 3.937 4.170 0.006 0.000 0.245 159 I C 1.709 177.902 176.117 0.126 0.000 1.097 159 I CA 0.781 62.143 61.300 0.104 0.000 1.363 159 I CB -0.175 37.934 38.000 0.180 0.000 1.051 159 I HN 0.020 nan 8.210 nan 0.000 0.413 160 L N 0.404 121.667 121.223 0.068 0.000 2.141 160 L HA -0.189 4.154 4.340 0.006 0.000 0.209 160 L C 2.536 179.472 176.870 0.110 0.000 1.094 160 L CA 1.658 56.529 54.840 0.053 0.000 0.763 160 L CB -0.693 41.315 42.059 -0.086 0.000 0.908 160 L HN 0.261 nan 8.230 nan 0.000 0.437 161 E N -0.367 119.885 120.200 0.085 0.000 2.072 161 E HA -0.211 4.142 4.350 0.006 0.000 0.191 161 E C 2.134 178.782 176.600 0.080 0.000 0.985 161 E CA 1.071 57.520 56.400 0.083 0.000 0.801 161 E CB 0.042 29.779 29.700 0.062 0.000 0.750 161 E HN 0.466 nan 8.360 nan 0.000 0.452 162 A N 0.092 122.957 122.820 0.075 0.000 2.016 162 A HA -0.000 4.323 4.320 0.006 0.000 0.217 162 A C 1.538 179.170 177.584 0.079 0.000 1.162 162 A CA 1.122 53.199 52.037 0.067 0.000 0.662 162 A CB 0.184 19.217 19.000 0.054 0.000 0.812 162 A HN 0.146 nan 8.150 nan 0.000 0.450 163 S N -1.198 114.564 115.700 0.103 0.000 2.605 163 S HA 0.397 4.871 4.470 0.006 0.000 0.142 163 S C -2.385 172.303 174.600 0.147 0.000 1.452 163 S CA -0.795 57.472 58.200 0.111 0.000 1.240 163 S CB 0.456 63.719 63.200 0.106 0.000 1.538 163 S HN 0.058 nan 8.310 nan 0.000 0.394 164 P HA -0.147 nan 4.420 nan 0.000 0.215 164 P C 1.263 178.697 177.300 0.223 0.000 1.157 164 P CA 1.104 64.369 63.100 0.275 0.000 0.874 164 P CB 0.147 32.001 31.700 0.256 0.000 0.790 165 E N -0.103 120.105 120.200 0.013 0.000 2.273 165 E HA -0.178 4.175 4.350 0.006 0.000 0.198 165 E C 1.732 178.276 176.600 -0.093 0.000 1.002 165 E CA 1.512 57.757 56.400 -0.258 0.000 0.828 165 E CB -0.229 29.329 29.700 -0.237 0.000 0.747 165 E HN 0.306 nan 8.360 nan 0.000 0.491 166 S N -0.608 115.142 115.700 0.083 0.000 2.395 166 S HA -0.102 4.372 4.470 0.006 0.000 0.225 166 S C 1.798 176.539 174.600 0.234 0.000 1.027 166 S CA 0.415 58.721 58.200 0.176 0.000 0.965 166 S CB -0.410 62.951 63.200 0.268 0.000 0.812 166 S HN 0.378 nan 8.310 nan 0.000 0.482 167 F N 1.269 121.186 119.950 -0.055 0.000 2.187 167 F HA 0.231 4.762 4.527 0.007 0.000 0.295 167 F C 1.324 176.844 175.800 -0.468 0.000 1.091 167 F CA 0.987 58.696 58.000 -0.485 0.000 1.308 167 F CB 0.048 38.370 39.000 -1.130 0.000 1.030 167 F HN 0.130 nan 8.300 nan 0.000 0.487 168 F N 0.307 120.267 119.950 0.018 0.000 2.721 168 F HA 0.204 4.734 4.527 0.005 0.000 0.301 168 F C 2.086 177.877 175.800 -0.016 0.000 1.096 168 F CA 0.029 58.037 58.000 0.013 0.000 1.308 168 F CB -0.393 38.717 39.000 0.184 0.000 1.086 168 F HN -0.109 nan 8.300 nan 0.000 0.587 169 R N -0.070 120.417 120.500 -0.021 0.000 2.310 169 R HA 0.156 4.500 4.340 0.006 0.000 0.202 169 R C 0.164 176.514 176.300 0.085 0.000 0.933 169 R CA 0.408 56.520 56.100 0.019 0.000 1.054 169 R CB 0.067 30.283 30.300 -0.141 0.000 0.985 169 R HN 0.159 nan 8.270 nan 0.000 0.489 170 S N -0.286 115.434 115.700 0.033 0.000 2.546 170 S HA 0.277 4.750 4.470 0.006 0.000 0.274 170 S C -0.955 173.625 174.600 -0.033 0.000 1.121 170 S CA -0.904 57.303 58.200 0.012 0.000 0.887 170 S CB 1.913 65.112 63.200 -0.003 0.000 1.094 170 S HN 0.240 nan 8.310 nan 0.000 0.474 171 N N 2.320 121.010 118.700 -0.017 0.000 2.197 171 N HA 0.205 4.949 4.740 0.006 0.000 0.228 171 N C -0.643 174.845 175.510 -0.038 0.000 1.212 171 N CA -0.127 52.898 53.050 -0.041 0.000 0.883 171 N CB 0.092 38.574 38.487 -0.008 0.000 1.107 171 N HN 0.575 nan 8.380 nan 0.000 0.519 172 N N 1.066 119.750 118.700 -0.026 0.000 2.663 172 N HA 0.121 4.864 4.740 0.006 0.000 0.250 172 N C 0.149 175.655 175.510 -0.008 0.000 1.129 172 N CA 0.042 53.085 53.050 -0.011 0.000 0.995 172 N CB 0.038 38.524 38.487 -0.001 0.000 1.324 172 N HN 0.097 nan 8.380 nan 0.000 0.512 173 N N 1.950 120.644 118.700 -0.011 0.000 2.354 173 N HA -0.109 4.634 4.740 0.006 0.000 0.179 173 N C 1.521 177.049 175.510 0.030 0.000 1.021 173 N CA 0.290 53.342 53.050 0.004 0.000 0.887 173 N CB 0.095 38.578 38.487 -0.006 0.000 0.974 173 N HN 0.426 nan 8.380 nan 0.000 0.437 174 L N 1.813 123.051 121.223 0.024 0.000 2.046 174 L HA -0.055 4.288 4.340 0.006 0.000 0.208 174 L C 1.837 178.729 176.870 0.038 0.000 1.077 174 L CA 1.667 56.526 54.840 0.032 0.000 0.747 174 L CB -1.047 41.025 42.059 0.022 0.000 0.896 174 L HN 0.111 nan 8.230 nan 0.000 0.432 175 N N -0.025 118.691 118.700 0.028 0.000 2.058 175 N HA -0.216 4.527 4.740 0.006 0.000 0.191 175 N C 2.000 177.542 175.510 0.052 0.000 1.037 175 N CA 1.881 54.947 53.050 0.026 0.000 0.848 175 N CB -0.410 38.083 38.487 0.010 0.000 1.021 175 N HN 0.394 nan 8.380 nan 0.000 0.422 176 L N 2.137 123.401 121.223 0.067 0.000 1.997 176 L HA -0.175 4.168 4.340 0.006 0.000 0.216 176 L C 2.261 179.215 176.870 0.140 0.000 1.074 176 L CA 2.101 57.013 54.840 0.120 0.000 0.763 176 L CB -1.232 40.904 42.059 0.128 0.000 0.890 176 L HN 0.329 nan 8.230 nan 0.000 0.434 177 E N -1.195 119.073 120.200 0.113 0.000 2.150 177 E HA -0.224 4.130 4.350 0.006 0.000 0.193 177 E C 1.738 178.413 176.600 0.126 0.000 0.985 177 E CA 1.058 57.530 56.400 0.120 0.000 0.814 177 E CB -0.036 29.720 29.700 0.093 0.000 0.752 177 E HN 0.607 nan 8.360 nan 0.000 0.466 178 N N 0.865 119.627 118.700 0.103 0.000 2.300 178 N HA -0.118 4.625 4.740 0.006 0.000 0.179 178 N C 1.566 177.162 175.510 0.144 0.000 1.016 178 N CA 0.516 53.630 53.050 0.107 0.000 0.876 178 N CB -0.418 38.107 38.487 0.063 0.000 0.979 178 N HN 0.186 nan 8.380 nan 0.000 0.432 179 N N 1.594 120.368 118.700 0.123 0.000 2.058 179 N HA -0.025 4.718 4.740 0.006 0.000 0.191 179 N C 1.816 177.445 175.510 0.198 0.000 1.037 179 N CA 0.755 53.882 53.050 0.129 0.000 0.848 179 N CB -0.242 38.292 38.487 0.078 0.000 1.021 179 N HN 0.219 nan 8.380 nan 0.000 0.422 180 I N 0.984 121.689 120.570 0.226 0.000 2.127 180 I HA -0.294 3.880 4.170 0.006 0.000 0.241 180 I C 2.289 178.566 176.117 0.266 0.000 1.075 180 I CA 1.196 62.647 61.300 0.252 0.000 1.334 180 I CB -0.253 37.902 38.000 0.257 0.000 1.040 180 I HN 0.140 nan 8.210 nan 0.000 0.405 181 K N 0.387 120.943 120.400 0.259 0.000 2.001 181 K HA -0.254 4.070 4.320 0.006 0.000 0.214 181 K C 2.126 178.867 176.600 0.234 0.000 1.050 181 K CA 2.117 58.555 56.287 0.252 0.000 0.934 181 K CB -0.501 32.103 32.500 0.175 0.000 0.718 181 K HN 0.144 nan 8.250 nan 0.000 0.443 182 F N 2.078 122.077 119.950 0.082 0.000 2.043 182 F HA -0.275 4.255 4.527 0.006 0.000 0.297 182 F C 1.813 177.632 175.800 0.031 0.000 1.118 182 F CA 1.617 59.643 58.000 0.044 0.000 1.202 182 F CB -0.521 38.484 39.000 0.007 0.000 0.965 182 F HN -0.055 nan 8.300 nan 0.000 0.482 183 L N -1.135 120.014 121.223 -0.123 0.000 2.129 183 L HA -0.307 4.036 4.340 0.006 0.000 0.212 183 L C 2.440 179.137 176.870 -0.288 0.000 1.087 183 L CA 1.720 56.378 54.840 -0.303 0.000 0.757 183 L CB -1.036 40.919 42.059 -0.172 0.000 0.896 183 L HN 0.272 nan 8.230 nan 0.000 0.434 184 Y N 0.068 120.296 120.300 -0.120 0.000 2.200 184 Y HA -0.266 4.288 4.550 0.006 0.000 0.290 184 Y C 3.075 178.894 175.900 -0.134 0.000 1.137 184 Y CA 1.492 59.538 58.100 -0.089 0.000 1.163 184 Y CB -0.100 38.342 38.460 -0.031 0.000 0.988 184 Y HN 0.299 nan 8.280 nan 0.000 0.518 185 S N -1.217 114.472 115.700 -0.019 0.000 2.423 185 S HA -0.121 4.353 4.470 0.006 0.000 0.231 185 S C 1.768 176.270 174.600 -0.163 0.000 1.014 185 S CA 1.020 59.178 58.200 -0.070 0.000 0.965 185 S CB -0.876 62.295 63.200 -0.048 0.000 0.785 185 S HN 0.175 nan 8.310 nan 0.000 0.495 186 V N 1.750 121.459 119.914 -0.341 0.000 3.383 186 V HA 0.201 4.325 4.120 0.006 0.000 0.272 186 V C 1.846 177.847 176.094 -0.154 0.000 1.181 186 V CA 0.946 63.059 62.300 -0.312 0.000 1.171 186 V CB -1.073 30.453 31.823 -0.495 0.000 0.800 186 V HN 0.865 nan 8.190 nan 0.000 0.515 187 G N -0.316 108.426 108.800 -0.097 0.000 2.141 187 G HA2 -0.213 3.751 3.960 0.006 0.000 0.231 187 G HA3 -0.213 3.751 3.960 0.006 0.000 0.231 187 G C 0.098 174.976 174.900 -0.036 0.000 0.984 187 G CA 0.061 45.138 45.100 -0.039 0.000 0.660 187 G HN 0.441 nan 8.290 nan 0.000 0.525 188 L N 1.517 122.694 121.223 -0.077 0.000 2.417 188 L HA 0.538 4.881 4.340 0.006 0.000 0.268 188 L C 1.547 178.395 176.870 -0.037 0.000 1.158 188 L CA 0.199 54.987 54.840 -0.088 0.000 0.819 188 L CB 0.850 42.811 42.059 -0.164 0.000 1.112 188 L HN 0.432 nan 8.230 nan 0.000 0.458 189 T N -1.303 113.240 114.554 -0.019 0.000 2.884 189 T HA 0.260 4.614 4.350 0.006 0.000 0.277 189 T C 0.924 175.618 174.700 -0.011 0.000 0.976 189 T CA -0.654 61.479 62.100 0.055 0.000 0.956 189 T CB 1.555 70.454 68.868 0.052 0.000 1.113 189 T HN 0.657 nan 8.240 nan 0.000 0.554 190 R N 0.498 121.060 120.500 0.103 0.000 2.066 190 R HA -0.019 4.324 4.340 0.006 0.000 0.232 190 R C 2.250 178.547 176.300 -0.005 0.000 1.131 190 R CA 1.365 57.499 56.100 0.058 0.000 0.955 190 R CB -0.368 30.029 30.300 0.160 0.000 0.851 190 R HN 0.726 nan 8.270 nan 0.000 0.432 191 K N -0.016 120.394 120.400 0.018 0.000 2.074 191 K HA -0.238 4.086 4.320 0.006 0.000 0.209 191 K C 2.341 178.941 176.600 0.000 0.000 1.048 191 K CA 1.610 57.903 56.287 0.011 0.000 0.926 191 K CB -0.544 31.973 32.500 0.028 0.000 0.713 191 K HN 0.311 nan 8.250 nan 0.000 0.444 192 C N 1.263 120.561 119.300 -0.004 0.000 2.446 192 C HA -0.008 4.456 4.460 0.006 0.000 0.277 192 C C 2.471 177.438 174.990 -0.038 0.000 1.275 192 C CA 0.341 59.354 59.018 -0.008 0.000 1.727 192 C CB -0.934 26.798 27.740 -0.013 0.000 2.010 192 C HN 0.393 nan 8.230 nan 0.000 0.486 193 L N 0.442 121.620 121.223 -0.074 0.000 2.046 193 L HA -0.150 4.194 4.340 0.006 0.000 0.208 193 L C 2.921 179.754 176.870 -0.061 0.000 1.077 193 L CA 1.865 56.684 54.840 -0.036 0.000 0.747 193 L CB -0.939 41.036 42.059 -0.140 0.000 0.896 193 L HN 0.594 nan 8.230 nan 0.000 0.432 194 C N 0.279 119.519 119.300 -0.101 0.000 2.422 194 C HA -0.150 4.314 4.460 0.006 0.000 0.279 194 C C 3.086 178.013 174.990 -0.105 0.000 1.305 194 C CA 0.807 59.745 59.018 -0.133 0.000 1.757 194 C CB -0.827 26.859 27.740 -0.091 0.000 1.962 194 C HN 0.473 nan 8.230 nan 0.000 0.499 195 R N 0.046 120.508 120.500 -0.063 0.000 2.073 195 R HA -0.010 4.334 4.340 0.006 0.000 0.229 195 R C 2.258 178.524 176.300 -0.057 0.000 1.120 195 R CA 1.480 57.543 56.100 -0.061 0.000 0.967 195 R CB -0.340 29.929 30.300 -0.051 0.000 0.862 195 R HN 0.569 nan 8.270 nan 0.000 0.436 196 L N 0.734 121.947 121.223 -0.017 0.000 1.994 196 L HA -0.204 4.140 4.340 0.006 0.000 0.208 196 L C 2.514 179.421 176.870 0.062 0.000 1.071 196 L CA 0.801 55.658 54.840 0.028 0.000 0.745 196 L CB -0.547 41.560 42.059 0.079 0.000 0.892 196 L HN 0.235 nan 8.230 nan 0.000 0.431 197 L N -0.611 120.636 121.223 0.039 0.000 2.079 197 L HA -0.192 4.151 4.340 0.006 0.000 0.210 197 L C 2.405 179.136 176.870 -0.231 0.000 1.081 197 L CA 2.090 56.778 54.840 -0.253 0.000 0.752 197 L CB -0.735 40.856 42.059 -0.780 0.000 0.896 197 L HN 0.193 nan 8.230 nan 0.000 0.433 198 T N -0.130 114.328 114.554 -0.160 0.000 2.770 198 T HA -0.066 4.288 4.350 0.006 0.000 0.263 198 T C 1.489 176.148 174.700 -0.069 0.000 1.039 198 T CA 1.646 63.679 62.100 -0.111 0.000 1.142 198 T CB -0.220 68.595 68.868 -0.089 0.000 0.868 198 T HN 0.420 nan 8.240 nan 0.000 0.435 199 N N 0.789 119.451 118.700 -0.063 0.000 2.236 199 N HA 0.332 5.075 4.740 0.006 0.000 0.196 199 N C 0.260 175.747 175.510 -0.040 0.000 1.114 199 N CA 0.172 53.190 53.050 -0.053 0.000 0.859 199 N CB 0.972 39.416 38.487 -0.072 0.000 0.982 199 N HN 0.298 nan 8.380 nan 0.000 0.493 200 A N 0.928 123.729 122.820 -0.032 0.000 3.455 200 A HA 0.354 4.678 4.320 0.006 0.000 0.225 200 A C -2.122 175.463 177.584 0.003 0.000 1.052 200 A CA -0.642 51.382 52.037 -0.021 0.000 1.005 200 A CB 0.552 19.527 19.000 -0.042 0.000 1.318 200 A HN -0.169 nan 8.150 nan 0.000 0.639 201 P HA -0.202 nan 4.420 nan 0.000 0.216 201 P C 1.540 178.893 177.300 0.089 0.000 1.150 201 P CA 1.084 64.194 63.100 0.017 0.000 0.843 201 P CB 0.175 31.909 31.700 0.057 0.000 0.787 202 R N -0.459 120.075 120.500 0.057 0.000 2.303 202 R HA -0.070 4.274 4.340 0.006 0.000 0.225 202 R C 1.801 178.098 176.300 -0.005 0.000 1.114 202 R CA 1.554 57.680 56.100 0.043 0.000 1.007 202 R CB -1.665 28.646 30.300 0.019 0.000 0.861 202 R HN 0.088 nan 8.270 nan 0.000 0.471 203 T N -0.242 114.277 114.554 -0.057 0.000 2.720 203 T HA -0.135 4.218 4.350 0.006 0.000 0.268 203 T C 0.837 175.351 174.700 -0.310 0.000 1.037 203 T CA 1.563 63.524 62.100 -0.232 0.000 1.144 203 T CB -0.254 68.372 68.868 -0.404 0.000 0.864 203 T HN 0.207 nan 8.240 nan 0.000 0.444 204 F N 1.307 121.197 119.950 -0.099 0.000 2.797 204 F HA 0.138 4.668 4.527 0.006 0.000 0.302 204 F C 2.296 178.095 175.800 -0.002 0.000 1.130 204 F CA 0.120 58.068 58.000 -0.086 0.000 1.387 204 F CB -0.106 38.759 39.000 -0.224 0.000 1.107 204 F HN 0.158 nan 8.300 nan 0.000 0.577 205 S N -2.325 113.446 115.700 0.119 0.000 2.539 205 S HA 0.135 4.609 4.470 0.006 0.000 0.221 205 S C 0.480 175.087 174.600 0.012 0.000 0.987 205 S CA -0.483 57.761 58.200 0.073 0.000 0.929 205 S CB -0.441 62.800 63.200 0.069 0.000 0.832 205 S HN 0.052 nan 8.310 nan 0.000 0.492 206 N N 3.822 122.503 118.700 -0.031 0.000 2.441 206 N HA 0.173 4.917 4.740 0.006 0.000 0.251 206 N C 0.237 175.713 175.510 -0.057 0.000 1.242 206 N CA 0.411 53.424 53.050 -0.061 0.000 0.898 206 N CB 0.835 39.255 38.487 -0.111 0.000 1.100 206 N HN 0.549 nan 8.380 nan 0.000 0.443 207 S N 1.471 117.137 115.700 -0.057 0.000 2.584 207 S HA 0.014 4.487 4.470 0.006 0.000 0.270 207 S C 1.381 175.920 174.600 -0.101 0.000 1.346 207 S CA -0.682 57.481 58.200 -0.061 0.000 1.018 207 S CB 0.504 63.671 63.200 -0.056 0.000 0.899 207 S HN 0.526 nan 8.310 nan 0.000 0.542 208 L N 1.405 122.564 121.223 -0.108 0.000 2.012 208 L HA -0.059 4.285 4.340 0.006 0.000 0.210 208 L C 1.844 178.550 176.870 -0.273 0.000 1.073 208 L CA 2.148 56.877 54.840 -0.185 0.000 0.748 208 L CB -1.368 40.599 42.059 -0.153 0.000 0.891 208 L HN 0.789 nan 8.230 nan 0.000 0.431 209 D N -0.395 119.889 120.400 -0.194 0.000 2.133 209 D HA -0.204 4.440 4.640 0.006 0.000 0.195 209 D C 2.222 178.419 176.300 -0.172 0.000 0.997 209 D CA 1.508 55.398 54.000 -0.184 0.000 0.840 209 D CB -0.235 40.498 40.800 -0.111 0.000 0.947 209 D HN 0.316 nan 8.370 nan 0.000 0.452 210 L N 1.548 122.688 121.223 -0.138 0.000 1.994 210 L HA -0.122 4.221 4.340 0.006 0.000 0.208 210 L C 1.628 178.427 176.870 -0.118 0.000 1.071 210 L CA 1.680 56.454 54.840 -0.110 0.000 0.745 210 L CB -0.997 41.008 42.059 -0.090 0.000 0.892 210 L HN -0.068 nan 8.230 nan 0.000 0.431 211 N N -0.184 118.427 118.700 -0.148 0.000 2.223 211 N HA -0.193 4.551 4.740 0.006 0.000 0.185 211 N C 1.805 177.257 175.510 -0.096 0.000 1.016 211 N CA 1.106 54.092 53.050 -0.106 0.000 0.863 211 N CB -0.146 38.287 38.487 -0.090 0.000 0.983 211 N HN 0.418 nan 8.380 nan 0.000 0.429 212 K N 1.041 121.243 120.400 -0.329 0.000 1.985 212 K HA -0.181 4.143 4.320 0.006 0.000 0.210 212 K C 2.048 178.617 176.600 -0.052 0.000 1.047 212 K CA 1.213 57.299 56.287 -0.334 0.000 0.932 212 K CB -0.181 32.046 32.500 -0.455 0.000 0.716 212 K HN 0.192 nan 8.250 nan 0.000 0.439 213 Q N 0.546 120.310 119.800 -0.061 0.000 2.012 213 Q HA -0.319 4.025 4.340 0.006 0.000 0.211 213 Q C 2.160 178.202 176.000 0.070 0.000 1.009 213 Q CA 2.553 58.359 55.803 0.005 0.000 0.866 213 Q CB -0.207 28.513 28.738 -0.029 0.000 0.945 213 Q HN 0.194 nan 8.270 nan 0.000 0.414 214 M N -0.166 119.454 119.600 0.033 0.000 2.073 214 M HA -0.162 4.321 4.480 0.006 0.000 0.258 214 M C 2.008 178.406 176.300 0.162 0.000 1.070 214 M CA 1.670 57.012 55.300 0.070 0.000 1.103 214 M CB -0.726 31.877 32.600 0.004 0.000 1.321 214 M HN 0.209 nan 8.290 nan 0.000 0.405 215 V N 0.323 120.325 119.914 0.147 0.000 2.332 215 V HA -0.314 3.810 4.120 0.006 0.000 0.248 215 V C 2.274 178.475 176.094 0.178 0.000 1.055 215 V CA 2.352 64.756 62.300 0.173 0.000 1.038 215 V CB -0.842 31.151 31.823 0.283 0.000 0.651 215 V HN 0.557 nan 8.190 nan 0.000 0.450 216 E N -0.839 119.469 120.200 0.180 0.000 2.077 216 E HA -0.251 4.103 4.350 0.006 0.000 0.193 216 E C 2.009 178.703 176.600 0.157 0.000 0.989 216 E CA 1.608 58.097 56.400 0.149 0.000 0.800 216 E CB -0.254 29.518 29.700 0.120 0.000 0.746 216 E HN 0.660 nan 8.360 nan 0.000 0.452 217 F N 1.157 121.138 119.950 0.051 0.000 2.216 217 F HA -0.168 4.363 4.527 0.006 0.000 0.300 217 F C 1.739 177.589 175.800 0.084 0.000 1.085 217 F CA 1.127 59.159 58.000 0.052 0.000 1.326 217 F CB 0.089 39.111 39.000 0.037 0.000 1.027 217 F HN -0.063 nan 8.300 nan 0.000 0.497 218 L N -0.344 121.003 121.223 0.207 0.000 2.131 218 L HA -0.154 4.189 4.340 0.006 0.000 0.206 218 L C 2.437 179.418 176.870 0.184 0.000 1.087 218 L CA 1.059 56.015 54.840 0.193 0.000 0.767 218 L CB -0.738 41.419 42.059 0.163 0.000 0.917 218 L HN 0.178 nan 8.230 nan 0.000 0.441 219 Q N 0.056 119.926 119.800 0.117 0.000 2.079 219 Q HA -0.129 4.214 4.340 0.006 0.000 0.200 219 Q C 2.138 178.134 176.000 -0.007 0.000 0.974 219 Q CA 1.510 57.367 55.803 0.088 0.000 0.840 219 Q CB -0.215 28.569 28.738 0.076 0.000 0.898 219 Q HN 0.506 nan 8.270 nan 0.000 0.430 220 A N -0.077 122.702 122.820 -0.068 0.000 2.255 220 A HA 0.216 4.539 4.320 0.006 0.000 0.206 220 A C 1.635 179.078 177.584 -0.235 0.000 1.193 220 A CA 1.037 52.995 52.037 -0.132 0.000 0.794 220 A CB -0.152 18.775 19.000 -0.121 0.000 0.794 220 A HN 0.352 nan 8.150 nan 0.000 0.481 221 A N -1.658 121.005 122.820 -0.262 0.000 2.066 221 A HA 0.447 4.771 4.320 0.006 0.000 0.198 221 A C 2.108 179.486 177.584 -0.343 0.000 1.405 221 A CA 1.030 52.888 52.037 -0.299 0.000 0.973 221 A CB -0.773 18.017 19.000 -0.349 0.000 1.026 221 A HN 0.607 nan 8.150 nan 0.000 0.474 222 G N 0.541 109.119 108.800 -0.369 0.000 2.442 222 G HA2 -0.178 3.785 3.960 0.006 0.000 0.219 222 G HA3 -0.178 3.785 3.960 0.006 0.000 0.219 222 G C 1.465 176.199 174.900 -0.277 0.000 1.141 222 G CA 1.355 46.078 45.100 -0.627 0.000 0.763 222 G HN 0.395 nan 8.290 nan 0.000 0.554 223 L N 0.137 121.267 121.223 -0.156 0.000 2.102 223 L HA 0.069 4.413 4.340 0.006 0.000 0.202 223 L C 2.954 179.761 176.870 -0.105 0.000 1.076 223 L CA 0.754 55.539 54.840 -0.092 0.000 0.761 223 L CB -0.300 41.724 42.059 -0.058 0.000 0.921 223 L HN 0.075 nan 8.230 nan 0.000 0.444 224 S N 0.080 115.702 115.700 -0.130 0.000 2.528 224 S HA 0.036 4.509 4.470 0.006 0.000 0.244 224 S C 0.658 175.192 174.600 -0.110 0.000 0.982 224 S CA 0.757 58.890 58.200 -0.112 0.000 0.953 224 S CB -0.316 62.809 63.200 -0.125 0.000 0.754 224 S HN 0.122 nan 8.310 nan 0.000 0.529 225 L N -2.214 118.925 121.223 -0.139 0.000 2.257 225 L HA 0.513 4.857 4.340 0.006 0.000 0.257 225 L C 1.711 178.525 176.870 -0.094 0.000 1.033 225 L CA -0.811 53.956 54.840 -0.121 0.000 0.835 225 L CB 0.407 42.368 42.059 -0.163 0.000 1.398 225 L HN 0.021 nan 8.230 nan 0.000 0.429 226 G N -1.649 107.108 108.800 -0.070 0.000 2.605 226 G HA2 -0.212 3.751 3.960 0.006 0.000 0.222 226 G HA3 -0.212 3.751 3.960 0.006 0.000 0.222 226 G C 0.702 175.564 174.900 -0.063 0.000 1.092 226 G CA 0.434 45.498 45.100 -0.059 0.000 0.730 226 G HN 0.621 nan 8.290 nan 0.000 0.588 227 H N 1.552 120.528 119.070 -0.157 0.000 2.964 227 H HA 0.007 4.567 4.556 0.006 0.000 0.328 227 H C 1.509 176.782 175.328 -0.092 0.000 1.030 227 H CA 0.481 56.443 56.048 -0.143 0.000 1.445 227 H CB 0.628 30.240 29.762 -0.250 0.000 1.449 227 H HN 0.334 nan 8.280 nan 0.000 0.581 228 N N 4.328 122.846 118.700 -0.304 0.000 2.022 228 N HA -0.154 4.590 4.740 0.006 0.000 0.195 228 N C -0.013 175.512 175.510 0.026 0.000 1.063 228 N CA 0.853 53.821 53.050 -0.136 0.000 0.851 228 N CB -0.213 38.162 38.487 -0.188 0.000 1.050 228 N HN 0.611 nan 8.380 nan 0.000 0.425 229 D N 0.791 121.255 120.400 0.107 0.000 2.473 229 D HA 0.277 4.921 4.640 0.006 0.000 0.226 229 D C -2.267 174.223 176.300 0.316 0.000 1.089 229 D CA -1.948 52.160 54.000 0.181 0.000 0.883 229 D CB 1.843 42.708 40.800 0.107 0.000 1.029 229 D HN -0.025 nan 8.370 nan 0.000 0.517 230 P HA -0.131 nan 4.420 nan 0.000 0.217 230 P C 1.352 178.735 177.300 0.139 0.000 1.148 230 P CA 1.544 64.746 63.100 0.170 0.000 0.828 230 P CB 0.134 31.902 31.700 0.114 0.000 0.783 231 A N -1.072 121.809 122.820 0.101 0.000 2.272 231 A HA -0.180 4.143 4.320 0.006 0.000 0.213 231 A C 1.741 179.356 177.584 0.050 0.000 1.183 231 A CA 1.947 54.017 52.037 0.055 0.000 0.719 231 A CB -1.168 17.855 19.000 0.038 0.000 0.771 231 A HN 0.181 nan 8.150 nan 0.000 0.484 232 D N -2.993 117.465 120.400 0.096 0.000 2.318 232 D HA 0.059 4.703 4.640 0.006 0.000 0.294 232 D C 1.207 177.543 176.300 0.059 0.000 1.091 232 D CA -0.018 54.036 54.000 0.090 0.000 0.883 232 D CB -0.231 40.662 40.800 0.156 0.000 1.545 232 D HN 0.241 nan 8.370 nan 0.000 0.513 233 F N 1.094 120.927 119.950 -0.195 0.000 2.069 233 F HA -0.198 4.333 4.527 0.006 0.000 0.298 233 F C 1.802 177.501 175.800 -0.169 0.000 1.113 233 F CA 1.481 59.246 58.000 -0.393 0.000 1.214 233 F CB -0.132 38.467 39.000 -0.668 0.000 0.978 233 F HN -0.139 nan 8.300 nan 0.000 0.474 234 V N 1.496 121.239 119.914 -0.285 0.000 2.324 234 V HA -0.350 3.774 4.120 0.006 0.000 0.250 234 V C 2.412 178.362 176.094 -0.240 0.000 1.060 234 V CA 2.454 64.560 62.300 -0.324 0.000 1.042 234 V CB -0.826 30.929 31.823 -0.114 0.000 0.650 234 V HN 0.361 nan 8.190 nan 0.000 0.450 235 R N 0.124 120.542 120.500 -0.136 0.000 2.081 235 R HA -0.160 4.183 4.340 0.006 0.000 0.235 235 R C 2.384 178.648 176.300 -0.060 0.000 1.131 235 R CA 1.445 57.496 56.100 -0.082 0.000 0.960 235 R CB -0.403 29.868 30.300 -0.047 0.000 0.856 235 R HN 0.501 nan 8.270 nan 0.000 0.436 236 K N 0.932 121.279 120.400 -0.088 0.000 1.991 236 K HA -0.125 4.198 4.320 0.006 0.000 0.212 236 K C 2.129 178.711 176.600 -0.029 0.000 1.049 236 K CA 1.385 57.653 56.287 -0.033 0.000 0.932 236 K CB -0.309 32.173 32.500 -0.029 0.000 0.717 236 K HN 0.103 nan 8.250 nan 0.000 0.441 237 I N 1.184 121.618 120.570 -0.227 0.000 2.335 237 I HA -0.292 3.881 4.170 0.006 0.000 0.251 237 I C 1.945 177.984 176.117 -0.130 0.000 1.129 237 I CA 1.280 62.440 61.300 -0.234 0.000 1.402 237 I CB 0.068 37.772 38.000 -0.494 0.000 1.069 237 I HN 0.212 nan 8.210 nan 0.000 0.424 238 I N -0.321 120.181 120.570 -0.112 0.000 2.333 238 I HA -0.279 3.895 4.170 0.006 0.000 0.246 238 I C 2.430 178.527 176.117 -0.034 0.000 1.106 238 I CA 1.103 62.357 61.300 -0.077 0.000 1.411 238 I CB -0.548 37.405 38.000 -0.079 0.000 1.082 238 I HN 0.245 nan 8.210 nan 0.000 0.420 239 F N 2.639 122.529 119.950 -0.101 0.000 2.091 239 F HA -0.320 4.211 4.527 0.007 0.000 0.299 239 F C 2.416 178.173 175.800 -0.072 0.000 1.103 239 F CA 2.023 59.977 58.000 -0.077 0.000 1.228 239 F CB -0.158 38.803 39.000 -0.065 0.000 0.984 239 F HN -0.177 nan 8.300 nan 0.000 0.477 240 K N 0.772 121.101 120.400 -0.118 0.000 2.062 240 K HA -0.095 4.229 4.320 0.006 0.000 0.205 240 K C 0.235 176.691 176.600 -0.239 0.000 1.051 240 K CA 1.249 57.397 56.287 -0.232 0.000 0.941 240 K CB -0.312 32.196 32.500 0.013 0.000 0.719 240 K HN 0.298 nan 8.250 nan 0.000 0.440 241 N N -0.146 118.459 118.700 -0.158 0.000 2.844 241 N HA 0.261 5.004 4.740 0.006 0.000 0.268 241 N C -2.511 172.928 175.510 -0.117 0.000 1.574 241 N CA -2.129 50.843 53.050 -0.130 0.000 0.838 241 N CB 1.153 39.588 38.487 -0.086 0.000 1.177 241 N HN -0.119 nan 8.380 nan 0.000 0.495 242 P HA -0.050 nan 4.420 nan 0.000 0.218 242 P C 0.727 177.975 177.300 -0.087 0.000 1.148 242 P CA 0.884 63.918 63.100 -0.110 0.000 0.822 242 P CB 0.223 31.854 31.700 -0.115 0.000 0.784 243 A N -1.298 121.477 122.820 -0.074 0.000 2.255 243 A HA -0.051 4.272 4.320 0.006 0.000 0.206 243 A C 1.911 179.465 177.584 -0.050 0.000 1.193 243 A CA 0.281 52.286 52.037 -0.053 0.000 0.794 243 A CB -1.595 17.387 19.000 -0.031 0.000 0.794 243 A HN 0.150 nan 8.150 nan 0.000 0.481 244 I N -0.687 119.847 120.570 -0.059 0.000 2.315 244 I HA -0.181 3.993 4.170 0.006 0.000 0.248 244 I C 1.838 177.920 176.117 -0.058 0.000 1.117 244 I CA 1.435 62.705 61.300 -0.050 0.000 1.404 244 I CB -0.061 37.907 38.000 -0.054 0.000 1.071 244 I HN 0.350 nan 8.210 nan 0.000 0.419 245 L N 0.912 122.090 121.223 -0.074 0.000 2.551 245 L HA -0.029 4.315 4.340 0.006 0.000 0.228 245 L C 1.856 178.674 176.870 -0.087 0.000 1.153 245 L CA 0.667 55.457 54.840 -0.083 0.000 0.851 245 L CB -0.609 41.381 42.059 -0.114 0.000 0.959 245 L HN 0.411 nan 8.230 nan 0.000 0.451 246 I N -3.736 116.789 120.570 -0.074 0.000 3.941 246 I HA 0.176 4.349 4.170 0.006 0.000 0.335 246 I C 0.112 176.197 176.117 -0.052 0.000 1.402 246 I CA -0.328 60.934 61.300 -0.062 0.000 1.112 246 I CB 0.079 38.049 38.000 -0.050 0.000 1.043 246 I HN 0.037 nan 8.210 nan 0.000 0.395 247 Q N 2.376 122.141 119.800 -0.058 0.000 2.227 247 Q HA 0.354 4.697 4.340 0.006 0.000 0.245 247 Q C 0.302 176.249 176.000 -0.089 0.000 0.926 247 Q CA -0.152 55.613 55.803 -0.063 0.000 0.895 247 Q CB 1.932 30.636 28.738 -0.056 0.000 1.230 247 Q HN 0.484 nan 8.270 nan 0.000 0.450 248 S N -0.547 115.095 115.700 -0.096 0.000 2.603 248 S HA 0.108 4.581 4.470 0.006 0.000 0.268 248 S C 1.194 175.675 174.600 -0.198 0.000 1.317 248 S CA 0.172 58.298 58.200 -0.124 0.000 1.012 248 S CB 0.889 64.029 63.200 -0.099 0.000 0.926 248 S HN 0.733 nan 8.310 nan 0.000 0.539 249 T N -0.672 113.720 114.554 -0.271 0.000 2.951 249 T HA -0.039 4.314 4.350 0.006 0.000 0.268 249 T C 1.578 176.057 174.700 -0.368 0.000 1.073 249 T CA 1.047 62.841 62.100 -0.509 0.000 1.134 249 T CB -0.483 67.995 68.868 -0.650 0.000 0.884 249 T HN 0.687 nan 8.240 nan 0.000 0.479 250 K N 0.911 121.189 120.400 -0.204 0.000 2.074 250 K HA -0.190 4.133 4.320 0.006 0.000 0.209 250 K C 2.686 179.224 176.600 -0.104 0.000 1.048 250 K CA 1.507 57.722 56.287 -0.121 0.000 0.926 250 K CB -0.226 32.225 32.500 -0.082 0.000 0.713 250 K HN 0.432 nan 8.250 nan 0.000 0.444 251 R N 0.182 120.614 120.500 -0.113 0.000 2.062 251 R HA -0.082 4.262 4.340 0.006 0.000 0.229 251 R C 2.131 178.391 176.300 -0.066 0.000 1.128 251 R CA 1.344 57.395 56.100 -0.082 0.000 0.960 251 R CB -0.102 30.152 30.300 -0.077 0.000 0.855 251 R HN 0.035 nan 8.270 nan 0.000 0.432 252 V N 1.630 121.480 119.914 -0.107 0.000 2.358 252 V HA -0.195 3.929 4.120 0.006 0.000 0.246 252 V C 2.449 178.574 176.094 0.053 0.000 1.047 252 V CA 1.942 64.220 62.300 -0.036 0.000 1.035 252 V CB -0.555 31.228 31.823 -0.067 0.000 0.658 252 V HN 0.386 nan 8.190 nan 0.000 0.452 253 K N 0.587 120.980 120.400 -0.010 0.000 2.009 253 K HA -0.211 4.112 4.320 0.006 0.000 0.210 253 K C 2.232 178.909 176.600 0.128 0.000 1.049 253 K CA 1.731 58.125 56.287 0.177 0.000 0.929 253 K CB -0.438 32.139 32.500 0.129 0.000 0.714 253 K HN 0.408 nan 8.250 nan 0.000 0.440 254 A N 1.448 124.303 122.820 0.059 0.000 1.986 254 A HA -0.198 4.126 4.320 0.006 0.000 0.220 254 A C 1.739 179.384 177.584 0.101 0.000 1.171 254 A CA 1.873 53.946 52.037 0.060 0.000 0.640 254 A CB -0.550 18.455 19.000 0.008 0.000 0.811 254 A HN 0.403 nan 8.150 nan 0.000 0.451 255 N N -0.295 118.465 118.700 0.099 0.000 2.354 255 N HA 0.040 4.784 4.740 0.006 0.000 0.179 255 N C 1.588 177.237 175.510 0.231 0.000 1.021 255 N CA 0.995 54.135 53.050 0.150 0.000 0.887 255 N CB -0.203 38.341 38.487 0.095 0.000 0.974 255 N HN 0.577 nan 8.380 nan 0.000 0.437 256 I N 1.177 121.859 120.570 0.187 0.000 2.235 256 I HA -0.145 4.028 4.170 0.006 0.000 0.241 256 I C 1.732 177.930 176.117 0.135 0.000 1.085 256 I CA 0.896 62.295 61.300 0.165 0.000 1.378 256 I CB -0.363 37.738 38.000 0.167 0.000 1.076 256 I HN 0.044 nan 8.210 nan 0.000 0.415 257 E N 0.643 120.923 120.200 0.134 0.000 2.219 257 E HA -0.277 4.077 4.350 0.006 0.000 0.198 257 E C 1.909 178.571 176.600 0.104 0.000 0.998 257 E CA 1.503 57.963 56.400 0.099 0.000 0.818 257 E CB -0.192 29.567 29.700 0.098 0.000 0.741 257 E HN 0.476 nan 8.360 nan 0.000 0.477 258 F N 0.657 120.612 119.950 0.008 0.000 2.149 258 F HA -0.029 4.501 4.527 0.006 0.000 0.294 258 F C 1.709 177.492 175.800 -0.029 0.000 1.095 258 F CA 0.979 58.964 58.000 -0.025 0.000 1.276 258 F CB -0.105 38.882 39.000 -0.022 0.000 1.023 258 F HN -0.116 nan 8.300 nan 0.000 0.480 259 L N 0.329 121.454 121.223 -0.163 0.000 2.093 259 L HA -0.152 4.192 4.340 0.006 0.000 0.208 259 L C 2.696 179.515 176.870 -0.084 0.000 1.085 259 L CA 1.628 56.380 54.840 -0.147 0.000 0.755 259 L CB -0.768 41.336 42.059 0.075 0.000 0.904 259 L HN 0.164 nan 8.230 nan 0.000 0.435 260 R N 0.048 120.514 120.500 -0.056 0.000 2.066 260 R HA -0.127 4.216 4.340 0.006 0.000 0.232 260 R C 2.418 178.665 176.300 -0.087 0.000 1.131 260 R CA 1.791 57.871 56.100 -0.033 0.000 0.955 260 R CB -0.122 30.175 30.300 -0.005 0.000 0.851 260 R HN 0.161 nan 8.270 nan 0.000 0.432 261 S N -0.090 115.526 115.700 -0.140 0.000 2.343 261 S HA -0.116 4.358 4.470 0.006 0.000 0.219 261 S C 1.867 176.282 174.600 -0.308 0.000 1.033 261 S CA 1.867 59.965 58.200 -0.170 0.000 1.014 261 S CB -0.390 62.730 63.200 -0.134 0.000 0.915 261 S HN 0.477 nan 8.310 nan 0.000 0.435 262 T N 0.976 115.167 114.554 -0.605 0.000 2.929 262 T HA 0.002 4.356 4.350 0.006 0.000 0.271 262 T C 0.362 174.369 174.700 -1.154 0.000 1.085 262 T CA 0.985 62.474 62.100 -1.018 0.000 1.125 262 T CB -0.273 67.527 68.868 -1.781 0.000 0.874 262 T HN 0.374 nan 8.240 nan 0.000 0.494 263 F N 0.560 120.352 119.950 -0.264 0.000 2.815 263 F HA 0.378 4.908 4.527 0.006 0.000 0.335 263 F C 0.279 176.023 175.800 -0.095 0.000 1.179 263 F CA -1.350 56.555 58.000 -0.159 0.000 1.204 263 F CB -0.415 38.480 39.000 -0.174 0.000 1.050 263 F HN -0.134 nan 8.300 nan 0.000 0.510 264 N N 2.495 121.192 118.700 -0.003 0.000 2.725 264 N HA -0.192 4.552 4.740 0.006 0.000 0.280 264 N C -0.803 174.726 175.510 0.032 0.000 1.017 264 N CA 0.441 53.494 53.050 0.005 0.000 0.813 264 N CB -0.259 38.233 38.487 0.008 0.000 0.931 264 N HN 0.194 nan 8.380 nan 0.000 0.570 265 L N 2.058 123.299 121.223 0.029 0.000 2.282 265 L HA 0.265 4.608 4.340 0.006 0.000 0.288 265 L C 0.751 177.627 176.870 0.010 0.000 1.033 265 L CA -0.508 54.350 54.840 0.031 0.000 0.807 265 L CB 1.336 43.419 42.059 0.041 0.000 1.209 265 L HN 0.428 nan 8.230 nan 0.000 0.423 266 N N 1.694 120.397 118.700 0.006 0.000 2.288 266 N HA -0.058 4.686 4.740 0.006 0.000 0.237 266 N C 0.900 176.404 175.510 -0.009 0.000 1.311 266 N CA 0.477 53.525 53.050 -0.003 0.000 0.909 266 N CB 0.299 38.784 38.487 -0.003 0.000 1.167 266 N HN 0.489 nan 8.380 nan 0.000 0.476 267 S N -0.999 114.690 115.700 -0.017 0.000 2.382 267 S HA -0.204 4.269 4.470 0.006 0.000 0.228 267 S C 1.475 176.057 174.600 -0.030 0.000 1.027 267 S CA 1.416 59.598 58.200 -0.029 0.000 0.991 267 S CB -0.477 62.700 63.200 -0.037 0.000 0.823 267 S HN 0.684 nan 8.310 nan 0.000 0.469 268 E N 1.024 121.212 120.200 -0.021 0.000 2.033 268 E HA -0.043 4.310 4.350 0.006 0.000 0.189 268 E C 1.925 178.523 176.600 -0.003 0.000 0.979 268 E CA 1.576 57.967 56.400 -0.014 0.000 0.802 268 E CB -0.404 29.288 29.700 -0.014 0.000 0.763 268 E HN 0.680 nan 8.360 nan 0.000 0.449 269 E N 0.333 120.531 120.200 -0.003 0.000 2.049 269 E HA -0.228 4.126 4.350 0.006 0.000 0.198 269 E C 2.094 178.694 176.600 -0.000 0.000 1.007 269 E CA 1.374 57.772 56.400 -0.002 0.000 0.809 269 E CB -0.408 29.288 29.700 -0.006 0.000 0.749 269 E HN 0.217 nan 8.360 nan 0.000 0.450 270 L N 1.171 122.394 121.223 -0.001 0.000 2.081 270 L HA -0.192 4.152 4.340 0.006 0.000 0.212 270 L C 2.149 179.031 176.870 0.021 0.000 1.080 270 L CA 1.516 56.360 54.840 0.006 0.000 0.754 270 L CB -0.581 41.480 42.059 0.004 0.000 0.893 270 L HN 0.153 nan 8.230 nan 0.000 0.433 271 L N -1.396 119.833 121.223 0.009 0.000 1.976 271 L HA -0.163 4.180 4.340 0.006 0.000 0.209 271 L C 2.425 179.347 176.870 0.087 0.000 1.071 271 L CA 1.857 56.710 54.840 0.022 0.000 0.746 271 L CB -0.530 41.518 42.059 -0.017 0.000 0.890 271 L HN 0.111 nan 8.230 nan 0.000 0.432 272 V N -0.345 119.608 119.914 0.064 0.000 2.282 272 V HA -0.325 3.799 4.120 0.006 0.000 0.249 272 V C 2.471 178.600 176.094 0.059 0.000 1.057 272 V CA 1.885 64.227 62.300 0.069 0.000 1.032 272 V CB -0.794 31.053 31.823 0.040 0.000 0.645 272 V HN 0.507 nan 8.190 nan 0.000 0.447 273 L N -0.104 121.138 121.223 0.032 0.000 1.990 273 L HA -0.196 4.148 4.340 0.006 0.000 0.213 273 L C 2.148 179.041 176.870 0.037 0.000 1.072 273 L CA 2.060 56.906 54.840 0.010 0.000 0.755 273 L CB -0.589 41.458 42.059 -0.021 0.000 0.889 273 L HN 0.235 nan 8.230 nan 0.000 0.432 274 I N -1.441 119.175 120.570 0.076 0.000 2.676 274 I HA -0.300 3.874 4.170 0.006 0.000 0.259 274 I C 1.988 178.167 176.117 0.104 0.000 1.194 274 I CA 0.848 62.212 61.300 0.105 0.000 1.473 274 I CB -0.101 37.994 38.000 0.160 0.000 1.096 274 I HN 0.408 nan 8.210 nan 0.000 0.443 275 C N -0.066 119.309 119.300 0.125 0.000 2.563 275 C HA 0.250 4.714 4.460 0.006 0.000 0.268 275 C C 1.935 176.966 174.990 0.068 0.000 1.365 275 C CA 0.224 59.298 59.018 0.093 0.000 1.754 275 C CB -1.349 26.476 27.740 0.142 0.000 1.932 275 C HN 0.614 nan 8.230 nan 0.000 0.536 276 G N 1.210 110.044 108.800 0.057 0.000 2.851 276 G HA2 0.280 4.243 3.960 0.006 0.000 0.208 276 G HA3 0.280 4.243 3.960 0.006 0.000 0.208 276 G C -1.626 173.285 174.900 0.018 0.000 1.894 276 G CA 0.133 45.260 45.100 0.046 0.000 0.732 276 G HN 0.134 nan 8.290 nan 0.000 0.802 277 P HA 0.141 nan 4.420 nan 0.000 0.223 277 P C 1.077 178.349 177.300 -0.046 0.000 1.151 277 P CA 1.411 64.501 63.100 -0.016 0.000 0.787 277 P CB 0.105 31.797 31.700 -0.014 0.000 0.788 278 G N -0.965 107.816 108.800 -0.033 0.000 3.774 278 G HA2 0.332 4.296 3.960 0.006 0.000 0.287 278 G HA3 0.332 4.296 3.960 0.006 0.000 0.287 278 G C 1.200 176.103 174.900 0.004 0.000 1.030 278 G CA 0.435 45.517 45.100 -0.029 0.000 0.824 278 G HN 0.207 nan 8.290 nan 0.000 0.518 279 A N 0.899 123.714 122.820 -0.009 0.000 1.933 279 A HA -0.012 4.312 4.320 0.006 0.000 0.218 279 A C 2.086 179.671 177.584 0.001 0.000 1.175 279 A CA 1.316 53.352 52.037 -0.002 0.000 0.628 279 A CB -0.085 18.900 19.000 -0.024 0.000 0.814 279 A HN 0.292 nan 8.150 nan 0.000 0.444 280 E N 0.078 120.262 120.200 -0.027 0.000 2.274 280 E HA -0.071 4.283 4.350 0.006 0.000 0.194 280 E C 1.768 178.468 176.600 0.166 0.000 0.996 280 E CA 0.339 56.737 56.400 -0.003 0.000 0.840 280 E CB -0.297 29.268 29.700 -0.226 0.000 0.772 280 E HN 0.584 nan 8.360 nan 0.000 0.491 281 I N 1.060 121.718 120.570 0.147 0.000 2.502 281 I HA -0.244 3.930 4.170 0.006 0.000 0.258 281 I C 2.085 178.278 176.117 0.127 0.000 1.172 281 I CA 1.092 62.495 61.300 0.173 0.000 1.430 281 I CB -0.705 37.379 38.000 0.140 0.000 1.086 281 I HN 0.131 nan 8.210 nan 0.000 0.440 282 L N -0.103 121.183 121.223 0.106 0.000 2.554 282 L HA -0.054 4.290 4.340 0.006 0.000 0.226 282 L C 1.193 178.096 176.870 0.054 0.000 1.137 282 L CA 0.451 55.339 54.840 0.080 0.000 0.863 282 L CB -0.417 41.689 42.059 0.079 0.000 0.985 282 L HN 0.123 nan 8.230 nan 0.000 0.451 283 D N 0.019 120.472 120.400 0.088 0.000 2.349 283 D HA 0.175 4.818 4.640 0.006 0.000 0.214 283 D C 0.801 177.116 176.300 0.024 0.000 1.063 283 D CA 0.245 54.288 54.000 0.073 0.000 0.847 283 D CB 0.371 41.250 40.800 0.133 0.000 0.933 283 D HN 0.198 nan 8.370 nan 0.000 0.513 284 L N 1.276 122.487 121.223 -0.020 0.000 2.439 284 L HA 0.109 4.452 4.340 0.006 0.000 0.269 284 L C 1.386 178.183 176.870 -0.123 0.000 1.179 284 L CA -0.398 54.356 54.840 -0.144 0.000 0.828 284 L CB 0.773 42.709 42.059 -0.204 0.000 1.106 284 L HN -0.051 nan 8.230 nan 0.000 0.467 285 S N 1.806 117.421 115.700 -0.141 0.000 2.617 285 S HA 0.001 4.475 4.470 0.006 0.000 0.255 285 S C 0.127 174.656 174.600 -0.119 0.000 1.318 285 S CA -0.681 57.453 58.200 -0.110 0.000 0.978 285 S CB 0.373 63.513 63.200 -0.100 0.000 0.961 285 S HN 0.688 nan 8.310 nan 0.000 0.582 286 N N 0.292 118.934 118.700 -0.097 0.000 2.357 286 N HA 0.009 4.752 4.740 0.006 0.000 0.257 286 N C 0.140 175.579 175.510 -0.119 0.000 1.250 286 N CA 1.247 54.239 53.050 -0.097 0.000 0.862 286 N CB -0.299 38.146 38.487 -0.070 0.000 1.066 286 N HN 0.861 nan 8.380 nan 0.000 0.468 287 D N 0.884 121.195 120.400 -0.148 0.000 2.946 287 D HA -0.257 4.387 4.640 0.006 0.000 0.202 287 D C 0.806 176.989 176.300 -0.194 0.000 1.068 287 D CA 1.503 55.407 54.000 -0.160 0.000 1.011 287 D CB -1.173 39.566 40.800 -0.102 0.000 1.105 287 D HN 0.645 nan 8.370 nan 0.000 0.425 288 A N -0.042 122.651 122.820 -0.210 0.000 1.897 288 A HA 0.301 4.624 4.320 0.006 0.000 0.215 288 A C 2.457 179.890 177.584 -0.253 0.000 1.181 288 A CA 2.319 54.230 52.037 -0.210 0.000 0.620 288 A CB -0.720 18.150 19.000 -0.216 0.000 0.821 288 A HN 0.533 nan 8.150 nan 0.000 0.443 289 A N -0.490 122.106 122.820 -0.373 0.000 1.872 289 A HA -0.104 4.220 4.320 0.006 0.000 0.214 289 A C 2.258 179.543 177.584 -0.498 0.000 1.187 289 A CA 1.442 53.198 52.037 -0.469 0.000 0.614 289 A CB -0.566 17.990 19.000 -0.740 0.000 0.826 289 A HN 0.452 nan 8.150 nan 0.000 0.442 290 R N -0.255 119.823 120.500 -0.703 0.000 2.113 290 R HA -0.226 4.118 4.340 0.006 0.000 0.244 290 R C 2.477 178.744 176.300 -0.054 0.000 1.142 290 R CA 2.153 58.083 56.100 -0.283 0.000 0.953 290 R CB -0.303 29.878 30.300 -0.198 0.000 0.860 290 R HN 0.621 nan 8.270 nan 0.000 0.438 291 R N -0.453 119.980 120.500 -0.111 0.000 2.073 291 R HA -0.058 4.286 4.340 0.006 0.000 0.229 291 R C 2.367 178.632 176.300 -0.058 0.000 1.120 291 R CA 1.794 57.853 56.100 -0.069 0.000 0.967 291 R CB -0.372 29.879 30.300 -0.083 0.000 0.862 291 R HN 0.124 nan 8.270 nan 0.000 0.436 292 S N -0.516 115.144 115.700 -0.067 0.000 2.383 292 S HA -0.185 4.289 4.470 0.006 0.000 0.227 292 S C 1.792 176.367 174.600 -0.042 0.000 1.026 292 S CA 0.951 59.114 58.200 -0.062 0.000 0.981 292 S CB -0.428 62.730 63.200 -0.069 0.000 0.818 292 S HN 0.584 nan 8.310 nan 0.000 0.472 293 Y N 2.162 122.423 120.300 -0.066 0.000 2.153 293 Y HA 0.115 4.668 4.550 0.006 0.000 0.289 293 Y C 2.457 178.316 175.900 -0.069 0.000 1.127 293 Y CA 1.104 59.199 58.100 -0.008 0.000 1.131 293 Y CB -1.148 37.436 38.460 0.208 0.000 0.995 293 Y HN 0.295 nan 8.280 nan 0.000 0.505 294 A N 0.941 123.720 122.820 -0.069 0.000 1.909 294 A HA -0.430 3.893 4.320 0.006 0.000 0.221 294 A C 2.132 179.551 177.584 -0.274 0.000 1.223 294 A CA 2.661 54.589 52.037 -0.183 0.000 0.658 294 A CB -1.549 17.416 19.000 -0.058 0.000 0.831 294 A HN 0.702 nan 8.150 nan 0.000 0.462 295 N N -0.293 118.287 118.700 -0.200 0.000 2.223 295 N HA -0.098 4.646 4.740 0.006 0.000 0.185 295 N C 1.445 176.794 175.510 -0.268 0.000 1.016 295 N CA 1.778 54.721 53.050 -0.178 0.000 0.863 295 N CB -0.362 38.059 38.487 -0.110 0.000 0.983 295 N HN 0.597 nan 8.380 nan 0.000 0.429 296 I N -0.080 120.227 120.570 -0.440 0.000 2.233 296 I HA -0.216 3.957 4.170 0.006 0.000 0.243 296 I C 2.384 178.240 176.117 -0.434 0.000 1.093 296 I CA 0.856 61.813 61.300 -0.570 0.000 1.380 296 I CB -0.276 37.369 38.000 -0.591 0.000 1.067 296 I HN 0.226 nan 8.210 nan 0.000 0.413 297 K N 1.016 121.027 120.400 -0.648 0.000 1.987 297 K HA -0.304 4.019 4.320 0.006 0.000 0.216 297 K C 2.090 178.248 176.600 -0.736 0.000 1.051 297 K CA 2.255 58.022 56.287 -0.865 0.000 0.942 297 K CB -0.216 31.703 32.500 -0.967 0.000 0.722 297 K HN 0.225 nan 8.250 nan 0.000 0.444 298 E N 0.458 120.400 120.200 -0.430 0.000 2.065 298 E HA -0.319 4.035 4.350 0.006 0.000 0.201 298 E C 1.916 178.484 176.600 -0.055 0.000 1.016 298 E CA 1.877 58.174 56.400 -0.172 0.000 0.818 298 E CB -0.065 29.581 29.700 -0.090 0.000 0.749 298 E HN 0.035 nan 8.360 nan 0.000 0.453 299 K N 0.394 120.773 120.400 -0.035 0.000 2.147 299 K HA -0.076 4.247 4.320 0.006 0.000 0.205 299 K C 1.956 178.607 176.600 0.084 0.000 1.049 299 K CA 1.192 57.526 56.287 0.080 0.000 0.936 299 K CB -0.127 32.518 32.500 0.242 0.000 0.722 299 K HN 0.256 nan 8.250 nan 0.000 0.446 300 L N -0.960 120.285 121.223 0.037 0.000 2.354 300 L HA 0.053 4.397 4.340 0.006 0.000 0.212 300 L C 1.726 178.717 176.870 0.202 0.000 1.091 300 L CA -0.038 54.841 54.840 0.065 0.000 0.828 300 L CB -0.278 41.783 42.059 0.002 0.000 0.973 300 L HN 0.041 nan 8.230 nan 0.000 0.461 301 F N 1.146 121.088 119.950 -0.013 0.000 2.102 301 F HA -0.219 4.312 4.527 0.006 0.000 0.298 301 F C 3.023 178.818 175.800 -0.008 0.000 1.105 301 F CA 1.364 59.357 58.000 -0.012 0.000 1.239 301 F CB -1.259 37.731 39.000 -0.017 0.000 0.991 301 F HN 0.171 nan 8.300 nan 0.000 0.474 302 S N 0.008 115.831 115.700 0.206 0.000 2.465 302 S HA -0.151 4.323 4.470 0.006 0.000 0.241 302 S C 1.464 176.106 174.600 0.070 0.000 1.000 302 S CA 1.055 59.320 58.200 0.108 0.000 0.964 302 S CB -0.783 62.464 63.200 0.078 0.000 0.763 302 S HN 0.452 nan 8.310 nan 0.000 0.512 303 L N 0.229 121.497 121.223 0.075 0.000 2.857 303 L HA 0.466 4.810 4.340 0.006 0.000 0.249 303 L C 1.396 178.285 176.870 0.032 0.000 1.172 303 L CA 0.092 54.955 54.840 0.038 0.000 0.980 303 L CB -0.088 41.983 42.059 0.020 0.000 1.299 303 L HN 0.478 nan 8.230 nan 0.000 0.535 304 G N 0.209 109.035 108.800 0.044 0.000 2.142 304 G HA2 -0.225 3.739 3.960 0.006 0.000 0.225 304 G HA3 -0.225 3.739 3.960 0.006 0.000 0.225 304 G C 0.005 174.923 174.900 0.029 0.000 1.015 304 G CA -0.212 44.899 45.100 0.018 0.000 0.716 304 G HN 0.330 nan 8.290 nan 0.000 0.508 305 C N 1.759 121.109 119.300 0.084 0.000 2.319 305 C HA 0.793 5.256 4.460 0.006 0.000 0.335 305 C C 1.256 176.336 174.990 0.150 0.000 1.274 305 C CA -0.086 58.997 59.018 0.110 0.000 1.806 305 C CB 0.273 28.083 27.740 0.116 0.000 2.329 305 C HN 0.861 nan 8.230 nan 0.000 0.524 306 T N -0.729 113.877 114.554 0.087 0.000 2.828 306 T HA 0.141 4.495 4.350 0.006 0.000 0.290 306 T C 1.024 175.883 174.700 0.265 0.000 1.019 306 T CA -0.066 62.060 62.100 0.043 0.000 1.031 306 T CB 0.745 69.624 68.868 0.019 0.000 1.001 306 T HN 0.807 nan 8.240 nan 0.000 0.531 307 E N 0.439 120.810 120.200 0.285 0.000 2.097 307 E HA -0.227 4.126 4.350 0.006 0.000 0.196 307 E C 1.998 178.776 176.600 0.296 0.000 1.000 307 E CA 1.822 58.490 56.400 0.447 0.000 0.804 307 E CB -0.099 29.816 29.700 0.358 0.000 0.740 307 E HN 0.844 nan 8.360 nan 0.000 0.454 308 E N 0.104 120.426 120.200 0.203 0.000 2.077 308 E HA -0.214 4.139 4.350 0.006 0.000 0.193 308 E C 2.104 178.822 176.600 0.196 0.000 0.989 308 E CA 1.231 57.737 56.400 0.177 0.000 0.800 308 E CB -0.056 29.716 29.700 0.121 0.000 0.746 308 E HN 0.370 nan 8.360 nan 0.000 0.452 309 E N 0.337 120.648 120.200 0.185 0.000 2.106 309 E HA -0.140 4.214 4.350 0.006 0.000 0.192 309 E C 2.224 178.974 176.600 0.250 0.000 0.984 309 E CA 0.854 57.364 56.400 0.182 0.000 0.806 309 E CB 0.114 29.893 29.700 0.131 0.000 0.750 309 E HN 0.059 nan 8.360 nan 0.000 0.458 310 V N 1.556 121.634 119.914 0.273 0.000 2.295 310 V HA -0.305 3.819 4.120 0.006 0.000 0.246 310 V C 2.273 178.637 176.094 0.449 0.000 1.049 310 V CA 1.885 64.377 62.300 0.320 0.000 1.024 310 V CB -0.512 31.434 31.823 0.204 0.000 0.648 310 V HN 0.277 nan 8.190 nan 0.000 0.447 311 Q N -0.108 119.937 119.800 0.408 0.000 2.016 311 Q HA -0.240 4.104 4.340 0.006 0.000 0.200 311 Q C 2.410 178.580 176.000 0.282 0.000 0.978 311 Q CA 1.649 57.726 55.803 0.456 0.000 0.833 311 Q CB -0.335 28.671 28.738 0.446 0.000 0.895 311 Q HN 0.571 nan 8.270 nan 0.000 0.427 312 K N 0.508 121.051 120.400 0.238 0.000 2.127 312 K HA -0.236 4.088 4.320 0.006 0.000 0.208 312 K C 1.922 178.639 176.600 0.195 0.000 1.047 312 K CA 1.402 57.791 56.287 0.171 0.000 0.927 312 K CB -0.210 32.389 32.500 0.165 0.000 0.716 312 K HN 0.120 nan 8.250 nan 0.000 0.450 313 F N 1.202 121.232 119.950 0.134 0.000 2.039 313 F HA -0.191 4.340 4.527 0.005 0.000 0.294 313 F C 1.888 177.788 175.800 0.167 0.000 1.130 313 F CA 1.566 59.657 58.000 0.153 0.000 1.189 313 F CB -0.686 38.421 39.000 0.178 0.000 0.983 313 F HN -0.198 nan 8.300 nan 0.000 0.471 314 V N 1.358 121.242 119.914 -0.050 0.000 2.407 314 V HA -0.309 3.815 4.120 0.006 0.000 0.248 314 V C 2.578 178.510 176.094 -0.271 0.000 1.055 314 V CA 1.930 64.110 62.300 -0.200 0.000 1.049 314 V CB -0.906 31.007 31.823 0.150 0.000 0.662 314 V HN 0.443 nan 8.190 nan 0.000 0.455 315 L N 0.909 121.961 121.223 -0.285 0.000 2.265 315 L HA -0.117 4.226 4.340 0.006 0.000 0.215 315 L C 2.440 179.210 176.870 -0.166 0.000 1.117 315 L CA 1.713 56.352 54.840 -0.335 0.000 0.782 315 L CB -0.558 41.323 42.059 -0.297 0.000 0.914 315 L HN 0.580 nan 8.230 nan 0.000 0.441 316 S N -1.696 113.946 115.700 -0.096 0.000 2.593 316 S HA -0.118 4.356 4.470 0.006 0.000 0.217 316 S C 0.430 175.059 174.600 0.049 0.000 0.966 316 S CA -0.076 58.113 58.200 -0.019 0.000 0.914 316 S CB 0.064 63.277 63.200 0.021 0.000 0.776 316 S HN 0.485 nan 8.310 nan 0.000 0.523 317 Y N 0.024 120.198 120.300 -0.210 0.000 3.018 317 Y HA 0.339 4.892 4.550 0.005 0.000 0.231 317 Y C -3.072 172.711 175.900 -0.196 0.000 0.885 317 Y CA -1.681 56.305 58.100 -0.190 0.000 1.177 317 Y CB 0.052 38.377 38.460 -0.225 0.000 1.150 317 Y HN -0.009 nan 8.280 nan 0.000 0.542 318 P HA -0.072 nan 4.420 nan 0.000 0.221 318 P C 1.028 178.168 177.300 -0.267 0.000 1.145 318 P CA 1.644 64.593 63.100 -0.252 0.000 0.795 318 P CB 0.451 32.046 31.700 -0.173 0.000 0.775 319 D N -1.270 118.872 120.400 -0.430 0.000 2.350 319 D HA -0.080 4.563 4.640 0.006 0.000 0.216 319 D C 1.776 177.903 176.300 -0.290 0.000 0.968 319 D CA 0.407 54.215 54.000 -0.321 0.000 0.894 319 D CB -0.611 39.979 40.800 -0.351 0.000 0.909 319 D HN -0.038 nan 8.370 nan 0.000 0.520 320 V N 0.714 120.344 119.914 -0.473 0.000 2.720 320 V HA -0.180 3.943 4.120 0.006 0.000 0.256 320 V C 1.901 178.008 176.094 0.022 0.000 1.082 320 V CA 0.836 63.053 62.300 -0.138 0.000 1.101 320 V CB -0.268 31.550 31.823 -0.010 0.000 0.693 320 V HN 0.150 nan 8.190 nan 0.000 0.479 321 I N -0.837 119.739 120.570 0.009 0.000 2.286 321 I HA -0.202 3.971 4.170 0.006 0.000 0.248 321 I C 2.291 178.447 176.117 0.064 0.000 1.115 321 I CA 1.840 63.178 61.300 0.063 0.000 1.392 321 I CB -1.255 36.810 38.000 0.109 0.000 1.065 321 I HN 0.359 nan 8.210 nan 0.000 0.418 322 F N 1.106 121.029 119.950 -0.044 0.000 2.171 322 F HA -0.137 4.393 4.527 0.005 0.000 0.300 322 F C 1.234 177.032 175.800 -0.003 0.000 1.090 322 F CA 0.436 58.417 58.000 -0.031 0.000 1.293 322 F CB -0.064 38.908 39.000 -0.047 0.000 1.013 322 F HN -0.095 nan 8.300 nan 0.000 0.486 323 L N 0.984 122.329 121.223 0.203 0.000 2.615 323 L HA -0.012 4.332 4.340 0.006 0.000 0.284 323 L C 0.785 177.705 176.870 0.083 0.000 1.237 323 L CA 0.090 55.029 54.840 0.165 0.000 0.905 323 L CB -0.815 41.384 42.059 0.233 0.000 1.149 323 L HN 0.130 nan 8.230 nan 0.000 0.499 324 A N 4.074 126.933 122.820 0.065 0.000 2.466 324 A HA 0.072 4.396 4.320 0.006 0.000 0.238 324 A C 1.353 178.982 177.584 0.075 0.000 1.074 324 A CA -0.071 51.985 52.037 0.032 0.000 0.774 324 A CB -0.044 18.971 19.000 0.026 0.000 1.015 324 A HN 0.909 nan 8.150 nan 0.000 0.498 325 E N 0.806 121.031 120.200 0.041 0.000 2.048 325 E HA -0.286 4.068 4.350 0.006 0.000 0.202 325 E C 1.822 178.497 176.600 0.125 0.000 1.021 325 E CA 2.140 58.579 56.400 0.065 0.000 0.825 325 E CB -0.089 29.624 29.700 0.021 0.000 0.756 325 E HN 0.760 nan 8.360 nan 0.000 0.454 326 K N 1.261 121.712 120.400 0.084 0.000 2.211 326 K HA -0.168 4.156 4.320 0.006 0.000 0.203 326 K C 2.048 178.702 176.600 0.089 0.000 1.050 326 K CA 1.258 57.593 56.287 0.079 0.000 0.945 326 K CB 0.067 32.594 32.500 0.046 0.000 0.732 326 K HN -0.097 nan 8.250 nan 0.000 0.451 327 K N -0.133 120.330 120.400 0.105 0.000 2.062 327 K HA -0.144 4.179 4.320 0.006 0.000 0.205 327 K C 1.900 178.573 176.600 0.123 0.000 1.051 327 K CA 1.154 57.500 56.287 0.098 0.000 0.941 327 K CB -0.258 32.302 32.500 0.101 0.000 0.719 327 K HN 0.172 nan 8.250 nan 0.000 0.440 328 F N 2.283 122.266 119.950 0.056 0.000 2.095 328 F HA -0.265 4.265 4.527 0.006 0.000 0.298 328 F C 1.645 177.477 175.800 0.054 0.000 1.104 328 F CA 1.834 59.879 58.000 0.075 0.000 1.232 328 F CB -0.289 38.762 39.000 0.086 0.000 0.987 328 F HN 0.146 nan 8.300 nan 0.000 0.475 329 N N 0.843 119.633 118.700 0.150 0.000 2.039 329 N HA -0.183 4.560 4.740 0.006 0.000 0.193 329 N C 1.545 177.017 175.510 -0.064 0.000 1.044 329 N CA 1.691 54.758 53.050 0.028 0.000 0.847 329 N CB -0.984 37.569 38.487 0.110 0.000 1.030 329 N HN 0.292 nan 8.380 nan 0.000 0.422 330 D N 0.810 121.199 120.400 -0.018 0.000 2.149 330 D HA -0.177 4.467 4.640 0.006 0.000 0.194 330 D C 1.814 178.074 176.300 -0.067 0.000 1.001 330 D CA 1.067 55.050 54.000 -0.029 0.000 0.849 330 D CB -0.114 40.684 40.800 -0.003 0.000 0.939 330 D HN 0.335 nan 8.370 nan 0.000 0.449 331 K N 0.051 120.394 120.400 -0.096 0.000 2.026 331 K HA -0.108 4.216 4.320 0.006 0.000 0.208 331 K C 2.142 178.632 176.600 -0.182 0.000 1.048 331 K CA 0.632 56.845 56.287 -0.123 0.000 0.929 331 K CB 0.034 32.464 32.500 -0.116 0.000 0.713 331 K HN -0.008 nan 8.250 nan 0.000 0.439 332 I N 2.190 122.578 120.570 -0.304 0.000 2.163 332 I HA -0.295 3.879 4.170 0.006 0.000 0.243 332 I C 1.801 177.826 176.117 -0.154 0.000 1.085 332 I CA 1.602 62.733 61.300 -0.280 0.000 1.347 332 I CB -1.131 36.649 38.000 -0.367 0.000 1.044 332 I HN 0.278 nan 8.210 nan 0.000 0.408 333 D N 0.746 121.074 120.400 -0.119 0.000 2.104 333 D HA -0.175 4.469 4.640 0.006 0.000 0.194 333 D C 2.345 178.608 176.300 -0.062 0.000 0.994 333 D CA 1.881 55.837 54.000 -0.072 0.000 0.830 333 D CB -0.432 40.338 40.800 -0.049 0.000 0.959 333 D HN 0.524 nan 8.370 nan 0.000 0.452 334 C N 0.592 119.855 119.300 -0.062 0.000 2.413 334 C HA -0.055 4.409 4.460 0.006 0.000 0.276 334 C C 2.840 177.796 174.990 -0.056 0.000 1.248 334 C CA 0.058 59.045 59.018 -0.051 0.000 1.742 334 C CB -1.490 26.221 27.740 -0.048 0.000 2.017 334 C HN 0.244 nan 8.230 nan 0.000 0.481 335 L N 0.111 121.291 121.223 -0.071 0.000 2.017 335 L HA -0.144 4.200 4.340 0.006 0.000 0.208 335 L C 3.134 179.967 176.870 -0.061 0.000 1.073 335 L CA 2.110 56.908 54.840 -0.071 0.000 0.745 335 L CB -0.500 41.508 42.059 -0.086 0.000 0.894 335 L HN 0.377 nan 8.230 nan 0.000 0.432 336 M N -1.089 118.474 119.600 -0.062 0.000 2.419 336 M HA -0.134 4.349 4.480 0.006 0.000 0.264 336 M C 1.676 177.953 176.300 -0.038 0.000 1.082 336 M CA 1.080 56.350 55.300 -0.050 0.000 1.119 336 M CB -0.323 32.247 32.600 -0.051 0.000 1.398 336 M HN 0.197 nan 8.290 nan 0.000 0.453 337 E N 0.662 120.840 120.200 -0.037 0.000 2.501 337 E HA -0.157 4.197 4.350 0.006 0.000 0.203 337 E C 0.765 177.349 176.600 -0.027 0.000 1.072 337 E CA 0.561 56.944 56.400 -0.029 0.000 0.885 337 E CB 0.082 29.765 29.700 -0.027 0.000 0.813 337 E HN 0.383 nan 8.360 nan 0.000 0.556 338 E N -0.126 120.056 120.200 -0.031 0.000 2.603 338 E HA 0.077 4.431 4.350 0.006 0.000 0.211 338 E C -0.235 176.349 176.600 -0.027 0.000 0.995 338 E CA -0.196 56.187 56.400 -0.028 0.000 0.990 338 E CB 0.572 30.252 29.700 -0.034 0.000 1.036 338 E HN 0.102 nan 8.360 nan 0.000 0.475 339 N N 0.334 119.018 118.700 -0.026 0.000 2.850 339 N HA -0.177 4.566 4.740 0.006 0.000 0.249 339 N C -0.386 175.106 175.510 -0.029 0.000 1.060 339 N CA 0.533 53.568 53.050 -0.024 0.000 0.825 339 N CB -1.793 36.683 38.487 -0.019 0.000 1.132 339 N HN 0.301 nan 8.380 nan 0.000 0.564 340 I N 1.338 121.887 120.570 -0.036 0.000 2.379 340 I HA 0.065 4.239 4.170 0.006 0.000 0.290 340 I C 1.212 177.304 176.117 -0.041 0.000 1.063 340 I CA -0.298 60.977 61.300 -0.041 0.000 1.351 340 I CB 0.621 38.590 38.000 -0.051 0.000 1.410 340 I HN 0.181 nan 8.210 nan 0.000 0.505 341 S N 5.647 121.327 115.700 -0.034 0.000 2.584 341 S HA 0.082 4.555 4.470 0.006 0.000 0.270 341 S C 0.982 175.557 174.600 -0.042 0.000 1.346 341 S CA -0.574 57.607 58.200 -0.032 0.000 1.018 341 S CB 1.250 64.436 63.200 -0.023 0.000 0.899 341 S HN 0.584 nan 8.310 nan 0.000 0.542 342 I N 1.916 122.460 120.570 -0.044 0.000 2.614 342 I HA -0.056 4.118 4.170 0.006 0.000 0.258 342 I C 2.450 178.531 176.117 -0.059 0.000 1.189 342 I CA 1.345 62.608 61.300 -0.062 0.000 1.462 342 I CB -0.912 37.055 38.000 -0.055 0.000 1.092 342 I HN 0.897 nan 8.210 nan 0.000 0.442 343 S N -0.274 115.406 115.700 -0.034 0.000 2.368 343 S HA -0.212 4.262 4.470 0.006 0.000 0.224 343 S C 1.952 176.543 174.600 -0.015 0.000 1.029 343 S CA 1.390 59.578 58.200 -0.019 0.000 0.988 343 S CB -0.174 63.022 63.200 -0.007 0.000 0.838 343 S HN 0.621 nan 8.310 nan 0.000 0.462 344 Q N 0.269 120.056 119.800 -0.022 0.000 2.050 344 Q HA -0.080 4.264 4.340 0.006 0.000 0.202 344 Q C 2.202 178.190 176.000 -0.020 0.000 0.980 344 Q CA 1.774 57.565 55.803 -0.021 0.000 0.840 344 Q CB -0.347 28.372 28.738 -0.031 0.000 0.898 344 Q HN 0.579 nan 8.270 nan 0.000 0.424 345 I N 1.233 121.781 120.570 -0.037 0.000 2.090 345 I HA -0.285 3.889 4.170 0.006 0.000 0.236 345 I C 2.506 178.634 176.117 0.018 0.000 1.064 345 I CA 1.343 62.625 61.300 -0.031 0.000 1.324 345 I CB -0.510 37.447 38.000 -0.072 0.000 1.044 345 I HN 0.275 nan 8.210 nan 0.000 0.399 346 I N -1.153 119.391 120.570 -0.044 0.000 2.567 346 I HA -0.185 3.988 4.170 0.006 0.000 0.257 346 I C 1.789 178.022 176.117 0.193 0.000 1.184 346 I CA 1.551 62.855 61.300 0.007 0.000 1.451 346 I CB -0.518 37.331 38.000 -0.252 0.000 1.089 346 I HN 0.230 nan 8.210 nan 0.000 0.441 347 E N 1.098 121.355 120.200 0.094 0.000 2.478 347 E HA 0.095 4.448 4.350 0.006 0.000 0.194 347 E C -0.096 176.546 176.600 0.071 0.000 1.045 347 E CA 0.074 56.527 56.400 0.088 0.000 0.868 347 E CB 0.189 29.919 29.700 0.051 0.000 0.885 347 E HN 0.522 nan 8.360 nan 0.000 0.505 348 N N 0.412 119.149 118.700 0.061 0.000 2.703 348 N HA 0.106 4.850 4.740 0.006 0.000 0.283 348 N C -2.361 173.136 175.510 -0.022 0.000 1.851 348 N CA -0.930 52.128 53.050 0.012 0.000 0.826 348 N CB 1.310 39.789 38.487 -0.013 0.000 1.239 348 N HN -0.033 nan 8.380 nan 0.000 0.495 349 P HA -0.125 nan 4.420 nan 0.000 0.217 349 P C 1.400 178.331 177.300 -0.616 0.000 1.148 349 P CA 1.084 64.074 63.100 -0.184 0.000 0.834 349 P CB 0.445 31.938 31.700 -0.344 0.000 0.783 350 R N -0.246 119.947 120.500 -0.513 0.000 2.237 350 R HA -0.043 4.301 4.340 0.006 0.000 0.219 350 R C 2.112 178.290 176.300 -0.204 0.000 1.080 350 R CA 0.984 56.818 56.100 -0.443 0.000 0.995 350 R CB -1.785 28.402 30.300 -0.188 0.000 0.875 350 R HN 0.277 nan 8.270 nan 0.000 0.462 351 V N -0.740 119.087 119.914 -0.147 0.000 2.867 351 V HA -0.110 4.014 4.120 0.006 0.000 0.260 351 V C 1.695 177.755 176.094 -0.057 0.000 1.099 351 V CA 1.447 63.689 62.300 -0.097 0.000 1.122 351 V CB -0.548 31.215 31.823 -0.100 0.000 0.708 351 V HN 0.175 nan 8.190 nan 0.000 0.490 352 L N -0.174 121.029 121.223 -0.033 0.000 2.599 352 L HA 0.087 4.431 4.340 0.006 0.000 0.230 352 L C 2.115 179.079 176.870 0.158 0.000 1.141 352 L CA 0.615 55.505 54.840 0.083 0.000 0.877 352 L CB -0.653 41.540 42.059 0.224 0.000 1.009 352 L HN 0.266 nan 8.230 nan 0.000 0.447 353 D N 0.218 120.685 120.400 0.113 0.000 2.144 353 D HA -0.084 4.560 4.640 0.006 0.000 0.199 353 D C 1.081 177.430 176.300 0.082 0.000 0.984 353 D CA 0.683 54.770 54.000 0.144 0.000 0.834 353 D CB 0.082 40.941 40.800 0.099 0.000 0.955 353 D HN 0.139 nan 8.370 nan 0.000 0.465 354 S N 0.125 115.845 115.700 0.033 0.000 2.573 354 S HA 0.155 4.629 4.470 0.006 0.000 0.277 354 S C 0.538 175.147 174.600 0.015 0.000 1.346 354 S CA -0.525 57.677 58.200 0.003 0.000 1.034 354 S CB 1.015 64.188 63.200 -0.046 0.000 0.879 354 S HN 0.295 nan 8.310 nan 0.000 0.528 355 S N 1.585 117.289 115.700 0.007 0.000 2.593 355 S HA 0.281 4.755 4.470 0.006 0.000 0.269 355 S C 1.215 175.811 174.600 -0.006 0.000 1.334 355 S CA -0.684 57.523 58.200 0.011 0.000 1.015 355 S CB 0.033 63.239 63.200 0.010 0.000 0.912 355 S HN 0.558 nan 8.310 nan 0.000 0.541 356 I N 1.484 122.053 120.570 -0.002 0.000 2.226 356 I HA -0.180 3.994 4.170 0.006 0.000 0.245 356 I C 2.965 179.069 176.117 -0.022 0.000 1.100 356 I CA 1.611 62.902 61.300 -0.016 0.000 1.374 356 I CB -0.678 37.316 38.000 -0.009 0.000 1.057 356 I HN 0.900 nan 8.210 nan 0.000 0.413 357 S N 0.139 115.831 115.700 -0.012 0.000 2.359 357 S HA -0.257 4.216 4.470 0.006 0.000 0.223 357 S C 2.133 176.718 174.600 -0.025 0.000 1.039 357 S CA 2.522 60.714 58.200 -0.013 0.000 1.042 357 S CB -0.472 62.726 63.200 -0.003 0.000 0.915 357 S HN 0.434 nan 8.310 nan 0.000 0.439 358 T N 2.714 117.248 114.554 -0.033 0.000 2.708 358 T HA 0.010 4.363 4.350 0.006 0.000 0.266 358 T C 1.731 176.372 174.700 -0.098 0.000 1.037 358 T CA 1.537 63.601 62.100 -0.061 0.000 1.146 358 T CB -0.498 68.333 68.868 -0.061 0.000 0.865 358 T HN 0.324 nan 8.240 nan 0.000 0.435 359 L N 0.695 121.865 121.223 -0.089 0.000 1.933 359 L HA -0.208 4.135 4.340 0.006 0.000 0.220 359 L C 2.758 179.577 176.870 -0.085 0.000 1.078 359 L CA 1.713 56.491 54.840 -0.103 0.000 0.773 359 L CB -0.561 41.449 42.059 -0.080 0.000 0.890 359 L HN 0.190 nan 8.230 nan 0.000 0.434 360 K N -0.364 120.002 120.400 -0.056 0.000 2.077 360 K HA -0.297 4.027 4.320 0.006 0.000 0.213 360 K C 2.340 178.921 176.600 -0.032 0.000 1.051 360 K CA 2.124 58.388 56.287 -0.039 0.000 0.929 360 K CB -0.512 31.971 32.500 -0.027 0.000 0.715 360 K HN 0.340 nan 8.250 nan 0.000 0.451 361 S N 0.832 116.513 115.700 -0.032 0.000 2.359 361 S HA -0.199 4.274 4.470 0.006 0.000 0.223 361 S C 1.992 176.588 174.600 -0.006 0.000 1.039 361 S CA 1.451 59.643 58.200 -0.014 0.000 1.042 361 S CB -0.101 63.093 63.200 -0.011 0.000 0.915 361 S HN 0.280 nan 8.310 nan 0.000 0.439 362 R N 0.265 120.729 120.500 -0.059 0.000 2.075 362 R HA 0.057 4.400 4.340 0.006 0.000 0.232 362 R C 2.416 178.714 176.300 -0.003 0.000 1.126 362 R CA 1.669 57.734 56.100 -0.058 0.000 0.963 362 R CB -0.637 29.453 30.300 -0.351 0.000 0.858 362 R HN 0.512 nan 8.270 nan 0.000 0.435 363 I N 1.137 121.683 120.570 -0.040 0.000 2.194 363 I HA -0.338 3.836 4.170 0.006 0.000 0.246 363 I C 2.639 178.756 176.117 -0.000 0.000 1.093 363 I CA 1.440 62.724 61.300 -0.025 0.000 1.355 363 I CB -0.337 37.640 38.000 -0.038 0.000 1.046 363 I HN 0.156 nan 8.210 nan 0.000 0.413 364 K N 1.272 121.675 120.400 0.005 0.000 2.002 364 K HA -0.208 4.116 4.320 0.006 0.000 0.209 364 K C 2.014 178.631 176.600 0.029 0.000 1.048 364 K CA 1.719 58.014 56.287 0.013 0.000 0.930 364 K CB -0.073 32.434 32.500 0.013 0.000 0.714 364 K HN 0.339 nan 8.250 nan 0.000 0.438 365 E N 0.457 120.688 120.200 0.053 0.000 2.171 365 E HA -0.223 4.130 4.350 0.006 0.000 0.197 365 E C 2.008 178.641 176.600 0.056 0.000 0.997 365 E CA 1.367 57.808 56.400 0.069 0.000 0.810 365 E CB -0.100 29.677 29.700 0.130 0.000 0.738 365 E HN 0.355 nan 8.360 nan 0.000 0.467 366 L N 0.270 121.528 121.223 0.059 0.000 2.249 366 L HA -0.048 4.295 4.340 0.006 0.000 0.207 366 L C 2.520 179.400 176.870 0.017 0.000 1.090 366 L CA 0.247 55.112 54.840 0.042 0.000 0.802 366 L CB -0.271 41.817 42.059 0.048 0.000 0.947 366 L HN 0.068 nan 8.230 nan 0.000 0.453 367 V N -2.972 116.949 119.914 0.011 0.000 2.548 367 V HA -0.097 4.026 4.120 0.006 0.000 0.249 367 V C 2.152 178.249 176.094 0.005 0.000 1.055 367 V CA 1.233 63.535 62.300 0.003 0.000 1.065 367 V CB -0.834 30.988 31.823 -0.001 0.000 0.681 367 V HN 0.340 nan 8.190 nan 0.000 0.462 368 N N 2.212 120.918 118.700 0.010 0.000 1.997 368 N HA -0.048 4.695 4.740 0.006 0.000 0.198 368 N C 1.126 176.640 175.510 0.006 0.000 1.063 368 N CA 1.823 54.878 53.050 0.009 0.000 0.860 368 N CB -1.006 37.489 38.487 0.013 0.000 1.063 368 N HN 0.666 nan 8.380 nan 0.000 0.424 369 A N 0.545 123.370 122.820 0.007 0.000 2.548 369 A HA 0.315 4.639 4.320 0.006 0.000 0.247 369 A C 1.156 178.742 177.584 0.003 0.000 1.067 369 A CA 0.380 52.419 52.037 0.003 0.000 0.757 369 A CB -0.392 18.609 19.000 0.001 0.000 0.996 369 A HN 0.378 nan 8.150 nan 0.000 0.504 370 G N 2.385 111.186 108.800 0.001 0.000 3.022 370 G HA2 0.196 4.160 3.960 0.006 0.000 0.246 370 G HA3 0.196 4.160 3.960 0.006 0.000 0.246 370 G C 0.388 175.288 174.900 -0.001 0.000 0.859 370 G CA -0.003 45.097 45.100 0.000 0.000 1.941 370 G HN 0.803 nan 8.290 nan 0.000 0.589 371 C N 0.307 119.607 119.300 -0.001 0.000 2.534 371 C HA 0.204 4.667 4.460 0.006 0.000 0.385 371 C C 1.953 176.939 174.990 -0.007 0.000 1.264 371 C CA -0.759 58.257 59.018 -0.004 0.000 2.342 371 C CB 1.200 28.938 27.740 -0.003 0.000 2.564 371 C HN 0.712 nan 8.230 nan 0.000 0.603 372 N N 0.122 118.816 118.700 -0.010 0.000 2.245 372 N HA 0.035 4.778 4.740 0.006 0.000 0.185 372 N C 1.266 176.766 175.510 -0.017 0.000 1.036 372 N CA 1.237 54.281 53.050 -0.011 0.000 0.857 372 N CB 0.073 38.553 38.487 -0.010 0.000 1.015 372 N HN 0.830 nan 8.380 nan 0.000 0.436 373 L N -0.721 120.489 121.223 -0.022 0.000 2.365 373 L HA -0.283 4.061 4.340 0.006 0.000 0.460 373 L C 1.580 178.431 176.870 -0.031 0.000 0.704 373 L CA 1.078 55.900 54.840 -0.031 0.000 3.226 373 L CB -1.660 40.380 42.059 -0.032 0.000 0.636 373 L HN 0.212 nan 8.230 nan 0.000 0.771 374 S N -0.551 115.135 115.700 -0.024 0.000 2.423 374 S HA -0.097 4.376 4.470 0.006 0.000 0.231 374 S C 1.488 176.077 174.600 -0.019 0.000 1.014 374 S CA 2.107 60.294 58.200 -0.022 0.000 0.965 374 S CB -0.148 63.042 63.200 -0.017 0.000 0.785 374 S HN 0.710 nan 8.310 nan 0.000 0.495 375 T N -1.488 113.055 114.554 -0.017 0.000 3.043 375 T HA 0.365 4.719 4.350 0.006 0.000 0.272 375 T C 0.229 174.920 174.700 -0.015 0.000 0.990 375 T CA -0.493 61.599 62.100 -0.013 0.000 0.897 375 T CB -0.046 68.817 68.868 -0.009 0.000 1.111 375 T HN 0.193 nan 8.240 nan 0.000 0.529 376 L N 2.717 123.926 121.223 -0.023 0.000 2.479 376 L HA 0.574 4.918 4.340 0.006 0.000 0.248 376 L C 0.113 176.960 176.870 -0.038 0.000 1.205 376 L CA -0.452 54.370 54.840 -0.030 0.000 0.817 376 L CB 0.452 42.487 42.059 -0.039 0.000 1.162 376 L HN 0.204 nan 8.230 nan 0.000 0.486 377 N N 2.025 120.697 118.700 -0.047 0.000 2.801 377 N HA 0.123 4.867 4.740 0.006 0.000 0.235 377 N C 0.754 176.189 175.510 -0.126 0.000 1.069 377 N CA -0.263 52.754 53.050 -0.055 0.000 0.946 377 N CB -0.150 38.326 38.487 -0.018 0.000 1.212 377 N HN 0.627 nan 8.380 nan 0.000 0.509 378 I N 0.401 120.896 120.570 -0.126 0.000 3.334 378 I HA -0.064 4.110 4.170 0.006 0.000 0.282 378 I C 1.171 177.124 176.117 -0.273 0.000 1.313 378 I CA 0.658 61.850 61.300 -0.180 0.000 1.396 378 I CB -0.876 37.047 38.000 -0.127 0.000 1.054 378 I HN 0.290 nan 8.210 nan 0.000 0.495 379 T N 0.928 115.319 114.554 -0.272 0.000 2.918 379 T HA -0.203 4.150 4.350 0.006 0.000 0.271 379 T C 1.805 175.980 174.700 -0.875 0.000 1.104 379 T CA 1.617 63.528 62.100 -0.315 0.000 1.114 379 T CB -0.887 67.960 68.868 -0.035 0.000 0.855 379 T HN 0.733 nan 8.240 nan 0.000 0.518 380 L N -0.843 119.654 121.223 -1.209 0.000 2.217 380 L HA 0.266 4.610 4.340 0.006 0.000 0.211 380 L C 2.327 178.782 176.870 -0.692 0.000 1.107 380 L CA 1.005 54.833 54.840 -1.688 0.000 0.783 380 L CB -0.856 40.524 42.059 -1.131 0.000 0.919 380 L HN 0.124 nan 8.230 nan 0.000 0.442 381 L N 0.746 121.687 121.223 -0.470 0.000 2.261 381 L HA -0.118 4.226 4.340 0.006 0.000 0.216 381 L C 2.254 178.963 176.870 -0.267 0.000 1.114 381 L CA 1.369 56.001 54.840 -0.348 0.000 0.777 381 L CB -0.569 41.343 42.059 -0.245 0.000 0.910 381 L HN 0.691 nan 8.230 nan 0.000 0.440 382 S N -3.128 112.449 115.700 -0.204 0.000 2.578 382 S HA 0.079 4.552 4.470 0.006 0.000 0.231 382 S C 0.073 174.760 174.600 0.145 0.000 0.994 382 S CA -0.829 57.346 58.200 -0.043 0.000 0.956 382 S CB -0.001 63.185 63.200 -0.023 0.000 0.870 382 S HN 0.156 nan 8.310 nan 0.000 0.494 383 W N 4.108 125.406 121.300 -0.005 0.000 2.150 383 W HA 0.499 5.162 4.660 0.005 0.000 0.341 383 W C 1.011 177.561 176.519 0.052 0.000 1.276 383 W CA -1.649 55.722 57.345 0.043 0.000 1.238 383 W CB 0.235 29.754 29.460 0.098 0.000 1.128 383 W HN 0.364 nan 8.180 nan 0.000 0.581 384 S N 1.917 117.778 115.700 0.269 0.000 2.550 384 S HA -0.070 4.404 4.470 0.006 0.000 0.285 384 S C 1.226 175.957 174.600 0.219 0.000 1.326 384 S CA -0.005 58.297 58.200 0.170 0.000 1.037 384 S CB 0.920 64.178 63.200 0.097 0.000 0.838 384 S HN 0.490 nan 8.310 nan 0.000 0.519 385 K N 1.698 122.200 120.400 0.169 0.000 2.074 385 K HA -0.176 4.148 4.320 0.006 0.000 0.209 385 K C 2.200 178.917 176.600 0.195 0.000 1.048 385 K CA 1.843 58.254 56.287 0.207 0.000 0.926 385 K CB -0.325 32.256 32.500 0.136 0.000 0.713 385 K HN 0.635 nan 8.250 nan 0.000 0.444 386 K N 0.355 120.828 120.400 0.122 0.000 2.009 386 K HA -0.167 4.157 4.320 0.006 0.000 0.210 386 K C 2.230 178.879 176.600 0.081 0.000 1.049 386 K CA 1.488 57.821 56.287 0.077 0.000 0.929 386 K CB -0.137 32.387 32.500 0.039 0.000 0.714 386 K HN 0.137 nan 8.250 nan 0.000 0.440 387 R N -0.761 119.802 120.500 0.105 0.000 2.153 387 R HA -0.091 4.252 4.340 0.006 0.000 0.218 387 R C 2.212 178.698 176.300 0.311 0.000 1.072 387 R CA 0.800 56.950 56.100 0.083 0.000 0.990 387 R CB -0.146 30.087 30.300 -0.113 0.000 0.889 387 R HN 0.294 nan 8.270 nan 0.000 0.452 388 Y N 1.773 122.244 120.300 0.285 0.000 2.176 388 Y HA -0.061 4.492 4.550 0.005 0.000 0.291 388 Y C 1.782 177.780 175.900 0.163 0.000 1.122 388 Y CA 1.285 59.559 58.100 0.291 0.000 1.128 388 Y CB -0.086 38.490 38.460 0.195 0.000 1.005 388 Y HN -0.083 nan 8.280 nan 0.000 0.509 389 E N 0.281 120.384 120.200 -0.162 0.000 2.118 389 E HA -0.225 4.129 4.350 0.006 0.000 0.195 389 E C 2.283 178.766 176.600 -0.195 0.000 0.992 389 E CA 1.143 57.383 56.400 -0.268 0.000 0.804 389 E CB -0.285 29.395 29.700 -0.033 0.000 0.741 389 E HN 0.607 nan 8.360 nan 0.000 0.458 390 A N 1.409 124.183 122.820 -0.077 0.000 1.841 390 A HA -0.238 4.085 4.320 0.006 0.000 0.214 390 A C 2.059 179.621 177.584 -0.038 0.000 1.195 390 A CA 1.867 53.880 52.037 -0.040 0.000 0.611 390 A CB -0.442 18.555 19.000 -0.005 0.000 0.835 390 A HN 0.087 nan 8.150 nan 0.000 0.443 391 K N -0.586 119.823 120.400 0.016 0.000 2.211 391 K HA -0.139 4.185 4.320 0.006 0.000 0.204 391 K C 1.692 178.261 176.600 -0.051 0.000 1.047 391 K CA 1.499 57.823 56.287 0.061 0.000 0.935 391 K CB -0.384 32.274 32.500 0.264 0.000 0.728 391 K HN 0.334 nan 8.250 nan 0.000 0.452 392 L N 1.092 122.190 121.223 -0.207 0.000 2.027 392 L HA -0.072 4.272 4.340 0.006 0.000 0.206 392 L C 1.862 178.661 176.870 -0.118 0.000 1.074 392 L CA 1.766 56.469 54.840 -0.230 0.000 0.745 392 L CB -0.570 41.221 42.059 -0.447 0.000 0.898 392 L HN 0.125 nan 8.230 nan 0.000 0.433 393 K N -0.230 120.107 120.400 -0.104 0.000 2.000 393 K HA -0.260 4.063 4.320 0.006 0.000 0.218 393 K C 2.073 178.652 176.600 -0.035 0.000 1.053 393 K CA 2.260 58.514 56.287 -0.057 0.000 0.946 393 K CB -0.242 32.231 32.500 -0.045 0.000 0.723 393 K HN 0.300 nan 8.250 nan 0.000 0.446 394 K N 0.550 120.935 120.400 -0.025 0.000 2.228 394 K HA -0.163 4.161 4.320 0.006 0.000 0.205 394 K C 1.290 177.886 176.600 -0.007 0.000 1.045 394 K CA 0.986 57.268 56.287 -0.009 0.000 0.931 394 K CB -0.235 32.268 32.500 0.006 0.000 0.727 394 K HN 0.233 nan 8.250 nan 0.000 0.458 395 L N 1.766 122.979 121.223 -0.016 0.000 2.939 395 L HA 0.041 4.385 4.340 0.006 0.000 0.239 395 L C -0.182 176.681 176.870 -0.013 0.000 1.325 395 L CA -0.244 54.589 54.840 -0.011 0.000 1.170 395 L CB -0.229 41.822 42.059 -0.014 0.000 1.538 395 L HN 0.025 nan 8.230 nan 0.000 0.452 396 S N 0.000 115.693 115.700 -0.011 0.000 2.498 396 S HA 0.000 4.474 4.470 0.006 0.000 0.327 396 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 396 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 396 S HN 0.000 nan 8.310 nan 0.000 0.517