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 2aam_1_A DATA FIRST_RESID 28 DATA SEQUENCE EGWFXPFDNW LYQLQNADPV EISSSGFEIA VIDYSKDGSE SGEYSPEEIK DATA SEQUENCE IXVDAGVVPV AYVNIGQAED YRFYWKESWY TNTPEWLGEE DPAWPGNYFV DATA SEQUENCE KYWYNEWKEI VFSYLDRVID QGFKGIYLDR IDSFEYWAQE GVISRRSAAR DATA SEQUENCE KXINFVLEIA EYVRERKPDX LIIPQNGENI LDFDDGQLAS TVSGWAVENL DATA SEQUENCE FYLKTIPLEE NETKSRLEYL IRLNRKGKFI LSVDYVDDGS DSFENISRIL DATA SEQUENCE DYYEKAKRNG CIPYAARSDL ELDEXNVIEG IQPPE 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.261 176.600 -0.564 0.000 1.382 28 E CA 0.000 55.969 56.400 -0.718 0.000 0.976 28 E CB 0.000 29.552 29.700 -0.247 0.000 0.812 29 G N 1.157 109.678 108.800 -0.465 0.000 3.064 29 G HA2 0.467 4.437 3.960 0.015 0.000 0.286 29 G HA3 0.467 4.437 3.960 0.015 0.000 0.286 29 G C -1.035 173.772 174.900 -0.155 0.000 0.834 29 G CA -0.366 44.606 45.100 -0.214 0.000 1.856 29 G HN 0.292 nan 8.290 nan 0.000 0.559 30 W N 1.006 122.351 121.300 0.074 0.000 2.202 30 W HA 0.518 5.184 4.660 0.010 0.000 0.332 30 W C 0.584 177.191 176.519 0.147 0.000 1.263 30 W CA -1.107 56.301 57.345 0.104 0.000 1.223 30 W CB 0.737 30.245 29.460 0.080 0.000 1.128 30 W HN 0.340 nan 8.180 nan 0.000 0.573 34 F N 1.337 121.139 119.950 -0.248 0.000 2.480 34 F HA 0.391 4.927 4.527 0.015 0.000 0.329 34 F C 1.637 177.399 175.800 -0.063 0.000 1.091 34 F CA -0.748 57.168 58.000 -0.140 0.000 0.972 34 F CB 1.789 40.695 39.000 -0.157 0.000 1.150 34 F HN -0.272 nan 8.300 nan 0.000 0.467 35 D N 0.853 121.348 120.400 0.157 0.000 2.317 35 D HA -0.036 4.613 4.640 0.015 0.000 0.211 35 D C -0.058 176.346 176.300 0.172 0.000 0.966 35 D CA 1.047 55.117 54.000 0.116 0.000 0.876 35 D CB 0.148 40.995 40.800 0.077 0.000 0.927 35 D HN 0.661 nan 8.370 nan 0.000 0.519 36 N N -1.292 117.562 118.700 0.257 0.000 3.179 36 N HA 0.304 5.053 4.740 0.015 0.000 0.250 36 N C -1.667 174.122 175.510 0.465 0.000 1.507 36 N CA -1.001 52.255 53.050 0.343 0.000 0.883 36 N CB 0.353 39.010 38.487 0.283 0.000 1.435 36 N HN 0.027 nan 8.380 nan 0.000 0.532 37 W N -0.425 121.007 121.300 0.220 0.000 3.248 37 W HA 0.712 5.380 4.660 0.014 0.000 0.311 37 W C -2.492 173.898 176.519 -0.215 0.000 1.258 37 W CA -0.915 56.440 57.345 0.017 0.000 1.191 37 W CB 0.284 29.657 29.460 -0.145 0.000 1.389 37 W HN 0.657 nan 8.180 nan 0.000 0.561 38 L N 3.462 124.317 121.223 -0.614 0.000 2.329 38 L HA 0.644 4.993 4.340 0.015 0.000 0.279 38 L C -1.760 174.490 176.870 -1.033 0.000 1.014 38 L CA -0.748 53.270 54.840 -1.370 0.000 0.814 38 L CB 1.655 42.946 42.059 -1.280 0.000 1.257 38 L HN 0.354 nan 8.230 nan 0.000 0.424 39 Y N 4.491 123.836 120.300 -1.592 0.000 2.338 39 Y HA 0.553 5.112 4.550 0.015 0.000 0.328 39 Y C -1.105 174.499 175.900 -0.494 0.000 0.965 39 Y CA -0.797 56.790 58.100 -0.854 0.000 1.208 39 Y CB 1.117 39.083 38.460 -0.824 0.000 1.132 39 Y HN 0.771 nan 8.280 nan 0.000 0.469 40 Q N 7.111 126.727 119.800 -0.307 0.000 2.483 40 Q HA 0.356 4.705 4.340 0.015 0.000 0.245 40 Q C -1.158 174.716 176.000 -0.209 0.000 0.902 40 Q CA -0.189 55.453 55.803 -0.268 0.000 0.767 40 Q CB 1.002 29.626 28.738 -0.190 0.000 1.341 40 Q HN 0.951 nan 8.270 nan 0.000 0.453 41 L N 1.804 122.853 121.223 -0.290 0.000 2.607 41 L HA 0.257 4.606 4.340 0.015 0.000 0.228 41 L C 0.231 177.031 176.870 -0.116 0.000 1.123 41 L CA 0.466 55.169 54.840 -0.230 0.000 0.890 41 L CB 0.357 42.162 42.059 -0.423 0.000 1.103 41 L HN 0.535 nan 8.230 nan 0.000 0.468 42 Q N -0.233 119.511 119.800 -0.093 0.000 2.389 42 Q HA 0.317 4.666 4.340 0.015 0.000 0.277 42 Q C -0.443 175.545 176.000 -0.021 0.000 1.082 42 Q CA -0.884 54.886 55.803 -0.055 0.000 0.810 42 Q CB 1.836 30.528 28.738 -0.076 0.000 1.374 42 Q HN 0.070 nan 8.270 nan 0.000 0.422 43 N N -0.830 117.870 118.700 0.000 0.000 2.708 43 N HA -0.204 4.545 4.740 0.015 0.000 0.249 43 N C -0.797 174.744 175.510 0.052 0.000 1.097 43 N CA 1.096 54.158 53.050 0.020 0.000 0.710 43 N CB -1.216 37.270 38.487 -0.002 0.000 1.032 43 N HN 0.702 nan 8.380 nan 0.000 0.551 44 A N 0.559 123.441 122.820 0.103 0.000 2.409 44 A HA 0.336 4.665 4.320 0.015 0.000 0.262 44 A C 0.259 177.912 177.584 0.116 0.000 1.113 44 A CA -0.036 52.054 52.037 0.088 0.000 0.790 44 A CB 0.511 19.563 19.000 0.087 0.000 1.046 44 A HN 0.196 nan 8.150 nan 0.000 0.496 45 D N 3.221 123.645 120.400 0.040 0.000 2.461 45 D HA 0.443 5.092 4.640 0.015 0.000 0.240 45 D C -1.954 174.334 176.300 -0.020 0.000 1.094 45 D CA -1.964 52.057 54.000 0.035 0.000 0.868 45 D CB 1.519 42.340 40.800 0.035 0.000 1.062 45 D HN 0.102 nan 8.370 nan 0.000 0.530 46 P HA -0.230 nan 4.420 nan 0.000 0.218 46 P C 1.465 178.738 177.300 -0.045 0.000 1.154 46 P CA 0.843 63.881 63.100 -0.104 0.000 0.872 46 P CB 0.395 32.015 31.700 -0.134 0.000 0.790 47 V N -0.270 119.633 119.914 -0.018 0.000 2.307 47 V HA -0.238 3.892 4.120 0.015 0.000 0.245 47 V C 2.454 178.553 176.094 0.008 0.000 1.045 47 V CA 1.968 64.266 62.300 -0.003 0.000 1.024 47 V CB -1.085 30.741 31.823 0.005 0.000 0.651 47 V HN 0.223 nan 8.190 nan 0.000 0.449 48 E N 0.103 120.312 120.200 0.015 0.000 2.077 48 E HA -0.204 4.155 4.350 0.015 0.000 0.193 48 E C 2.220 178.848 176.600 0.046 0.000 0.989 48 E CA 1.532 57.950 56.400 0.030 0.000 0.800 48 E CB -0.116 29.603 29.700 0.032 0.000 0.746 48 E HN 0.615 nan 8.360 nan 0.000 0.452 49 I N 1.238 121.825 120.570 0.028 0.000 2.226 49 I HA -0.255 3.924 4.170 0.015 0.000 0.245 49 I C 2.715 178.868 176.117 0.059 0.000 1.100 49 I CA 1.313 62.639 61.300 0.044 0.000 1.374 49 I CB -0.447 37.544 38.000 -0.014 0.000 1.057 49 I HN 0.189 nan 8.210 nan 0.000 0.413 50 S N 0.373 116.088 115.700 0.025 0.000 2.423 50 S HA -0.127 4.352 4.470 0.015 0.000 0.231 50 S C 1.809 176.428 174.600 0.032 0.000 1.014 50 S CA 1.132 59.344 58.200 0.021 0.000 0.965 50 S CB -0.540 62.660 63.200 -0.001 0.000 0.785 50 S HN 0.526 nan 8.310 nan 0.000 0.495 51 S N 1.125 116.845 115.700 0.034 0.000 2.572 51 S HA 0.231 4.710 4.470 0.015 0.000 0.228 51 S C 1.507 176.128 174.600 0.035 0.000 0.963 51 S CA 0.154 58.371 58.200 0.029 0.000 0.939 51 S CB -0.104 63.108 63.200 0.020 0.000 0.804 51 S HN 0.659 nan 8.310 nan 0.000 0.480 52 S N 0.878 116.619 115.700 0.069 0.000 2.446 52 S HA 0.365 4.845 4.470 0.015 0.000 0.225 52 S C 1.846 176.423 174.600 -0.038 0.000 1.016 52 S CA 0.691 58.936 58.200 0.075 0.000 0.943 52 S CB -0.812 62.547 63.200 0.265 0.000 0.786 52 S HN 1.460 nan 8.310 nan 0.000 0.508 53 G N 0.188 108.978 108.800 -0.017 0.000 2.176 53 G HA2 -0.233 3.736 3.960 0.015 0.000 0.253 53 G HA3 -0.233 3.736 3.960 0.015 0.000 0.253 53 G C -0.126 174.716 174.900 -0.096 0.000 0.979 53 G CA 0.016 45.071 45.100 -0.075 0.000 0.641 53 G HN 0.475 nan 8.290 nan 0.000 0.530 54 F N 1.568 121.538 119.950 0.033 0.000 2.456 54 F HA 0.432 4.968 4.527 0.015 0.000 0.358 54 F C 1.637 177.456 175.800 0.032 0.000 1.095 54 F CA 0.223 58.242 58.000 0.032 0.000 1.216 54 F CB 0.866 39.865 39.000 -0.002 0.000 1.125 54 F HN 0.162 nan 8.300 nan 0.000 0.549 55 E N 2.488 122.835 120.200 0.246 0.000 2.307 55 E HA 0.150 4.509 4.350 0.015 0.000 0.195 55 E C 0.070 176.720 176.600 0.084 0.000 0.975 55 E CA 0.416 56.925 56.400 0.182 0.000 0.878 55 E CB 0.964 30.828 29.700 0.272 0.000 0.845 55 E HN 0.489 nan 8.360 nan 0.000 0.488 56 I N 0.114 120.668 120.570 -0.027 0.000 2.619 56 I HA 0.487 4.666 4.170 0.015 0.000 0.292 56 I C -1.946 174.134 176.117 -0.062 0.000 1.100 56 I CA -0.880 60.296 61.300 -0.207 0.000 1.043 56 I CB 1.819 39.340 38.000 -0.798 0.000 1.239 56 I HN -0.150 nan 8.210 nan 0.000 0.420 57 A N 7.056 129.850 122.820 -0.044 0.000 2.353 57 A HA 0.694 5.023 4.320 0.015 0.000 0.299 57 A C -1.466 176.127 177.584 0.016 0.000 1.089 57 A CA -0.481 51.527 52.037 -0.050 0.000 0.736 57 A CB 1.543 20.503 19.000 -0.067 0.000 1.195 57 A HN 0.429 nan 8.150 nan 0.000 0.447 58 V N 4.750 124.679 119.914 0.025 0.000 2.364 58 V HA 0.492 4.621 4.120 0.015 0.000 0.272 58 V C 0.205 176.349 176.094 0.083 0.000 1.036 58 V CA 0.028 62.349 62.300 0.036 0.000 0.880 58 V CB 0.145 31.869 31.823 -0.164 0.000 0.991 58 V HN 0.808 nan 8.190 nan 0.000 0.460 59 I N 0.622 121.272 120.570 0.133 0.000 3.294 59 I HA 0.765 4.945 4.170 0.015 0.000 0.311 59 I C -0.422 175.829 176.117 0.223 0.000 1.111 59 I CA -1.063 60.327 61.300 0.149 0.000 0.976 59 I CB 1.975 40.070 38.000 0.158 0.000 1.260 59 I HN 0.370 nan 8.210 nan 0.000 0.474 60 D N -0.007 120.551 120.400 0.264 0.000 2.344 60 D HA 0.135 4.785 4.640 0.015 0.000 0.244 60 D C 0.317 176.948 176.300 0.551 0.000 1.134 60 D CA 0.022 54.247 54.000 0.375 0.000 0.930 60 D CB 0.687 41.671 40.800 0.306 0.000 1.175 60 D HN 0.598 nan 8.370 nan 0.000 0.437 61 Y N 0.880 121.389 120.300 0.349 0.000 2.583 61 Y HA 0.239 4.799 4.550 0.015 0.000 0.293 61 Y C 0.005 176.175 175.900 0.450 0.000 1.157 61 Y CA -0.244 58.127 58.100 0.452 0.000 1.315 61 Y CB -0.213 38.443 38.460 0.326 0.000 1.021 61 Y HN 0.106 nan 8.280 nan 0.000 0.536 62 S N -0.147 115.519 115.700 -0.057 0.000 2.548 62 S HA 0.369 4.848 4.470 0.015 0.000 0.286 62 S C 0.385 174.706 174.600 -0.464 0.000 1.098 62 S CA -0.886 57.035 58.200 -0.464 0.000 0.930 62 S CB 1.612 64.593 63.200 -0.365 0.000 1.070 62 S HN 0.309 nan 8.310 nan 0.000 0.480 63 K N 0.970 120.910 120.400 -0.767 0.000 2.209 63 K HA -0.052 4.278 4.320 0.015 0.000 0.204 63 K C 0.242 176.722 176.600 -0.199 0.000 1.048 63 K CA 1.667 57.649 56.287 -0.508 0.000 0.940 63 K CB -0.040 32.199 32.500 -0.434 0.000 0.729 63 K HN 0.728 nan 8.250 nan 0.000 0.451 64 D N -2.677 117.624 120.400 -0.166 0.000 2.562 64 D HA 0.113 4.762 4.640 0.015 0.000 0.246 64 D C 0.889 177.143 176.300 -0.075 0.000 1.347 64 D CA 0.393 54.327 54.000 -0.110 0.000 0.800 64 D CB 0.436 41.173 40.800 -0.106 0.000 1.111 64 D HN 0.121 nan 8.370 nan 0.000 0.508 65 G N 0.614 109.430 108.800 0.027 0.000 2.268 65 G HA2 -0.281 3.688 3.960 0.015 0.000 0.240 65 G HA3 -0.281 3.688 3.960 0.015 0.000 0.240 65 G C 0.471 175.574 174.900 0.338 0.000 1.010 65 G CA 0.437 45.694 45.100 0.260 0.000 0.618 65 G HN 1.037 nan 8.290 nan 0.000 0.516 66 S N -0.036 115.751 115.700 0.144 0.000 2.646 66 S HA 0.640 5.120 4.470 0.015 0.000 0.276 66 S C 1.050 175.682 174.600 0.054 0.000 1.222 66 S CA 0.677 58.956 58.200 0.131 0.000 1.014 66 S CB 2.381 65.619 63.200 0.063 0.000 0.991 66 S HN 0.485 nan 8.310 nan 0.000 0.533 67 E N 1.249 121.509 120.200 0.100 0.000 2.070 67 E HA -0.237 4.122 4.350 0.015 0.000 0.197 67 E C 1.971 178.544 176.600 -0.045 0.000 1.004 67 E CA 1.956 58.387 56.400 0.052 0.000 0.805 67 E CB -0.426 29.332 29.700 0.097 0.000 0.744 67 E HN 0.869 nan 8.360 nan 0.000 0.451 68 S N -0.727 114.955 115.700 -0.031 0.000 2.419 68 S HA -0.083 4.396 4.470 0.015 0.000 0.233 68 S C 1.984 176.521 174.600 -0.105 0.000 1.016 68 S CA 0.979 59.146 58.200 -0.055 0.000 0.974 68 S CB -0.367 62.813 63.200 -0.034 0.000 0.786 68 S HN 0.361 nan 8.310 nan 0.000 0.492 69 G N 0.686 109.399 108.800 -0.144 0.000 2.920 69 G HA2 0.145 4.114 3.960 0.015 0.000 0.208 69 G HA3 0.145 4.114 3.960 0.015 0.000 0.208 69 G C 0.161 174.834 174.900 -0.379 0.000 1.159 69 G CA -0.518 44.441 45.100 -0.236 0.000 0.784 69 G HN 0.575 nan 8.290 nan 0.000 0.535 70 E N 0.327 120.313 120.200 -0.355 0.000 2.608 70 E HA -0.009 4.351 4.350 0.015 0.000 0.259 70 E C -0.569 175.875 176.600 -0.261 0.000 0.951 70 E CA 0.021 56.160 56.400 -0.435 0.000 0.945 70 E CB 0.354 29.855 29.700 -0.331 0.000 0.916 70 E HN 0.369 nan 8.360 nan 0.000 0.477 71 Y N 1.427 121.668 120.300 -0.099 0.000 2.480 71 Y HA -0.029 4.530 4.550 0.016 0.000 0.338 71 Y C 1.181 177.069 175.900 -0.020 0.000 1.220 71 Y CA -0.192 57.891 58.100 -0.027 0.000 1.430 71 Y CB 0.658 39.131 38.460 0.022 0.000 1.311 71 Y HN 0.404 nan 8.280 nan 0.000 0.575 72 S N 2.594 118.385 115.700 0.153 0.000 2.617 72 S HA 0.277 4.756 4.470 0.015 0.000 0.269 72 S C -2.026 172.600 174.600 0.043 0.000 1.292 72 S CA -1.302 56.942 58.200 0.073 0.000 1.010 72 S CB 1.534 64.761 63.200 0.046 0.000 0.944 72 S HN 0.412 nan 8.310 nan 0.000 0.536 73 P HA -0.118 nan 4.420 nan 0.000 0.217 73 P C 0.933 178.216 177.300 -0.028 0.000 1.148 73 P CA 1.321 64.417 63.100 -0.005 0.000 0.834 73 P CB 0.019 31.724 31.700 0.010 0.000 0.783 74 E N -0.374 119.820 120.200 -0.011 0.000 2.072 74 E HA -0.155 4.205 4.350 0.015 0.000 0.191 74 E C 1.958 178.539 176.600 -0.032 0.000 0.985 74 E CA 1.139 57.530 56.400 -0.016 0.000 0.801 74 E CB -0.716 28.983 29.700 -0.002 0.000 0.750 74 E HN 0.402 nan 8.360 nan 0.000 0.452 75 E N -0.014 120.173 120.200 -0.022 0.000 2.106 75 E HA -0.124 4.235 4.350 0.015 0.000 0.192 75 E C 1.755 178.270 176.600 -0.142 0.000 0.984 75 E CA 0.648 57.023 56.400 -0.043 0.000 0.806 75 E CB 0.005 29.732 29.700 0.045 0.000 0.750 75 E HN 0.180 nan 8.360 nan 0.000 0.458 76 I N 1.294 121.753 120.570 -0.186 0.000 2.394 76 I HA -0.203 3.977 4.170 0.015 0.000 0.251 76 I C 2.266 178.264 176.117 -0.199 0.000 1.136 76 I CA 1.252 62.369 61.300 -0.305 0.000 1.425 76 I CB -0.809 36.915 38.000 -0.461 0.000 1.079 76 I HN 0.056 nan 8.210 nan 0.000 0.425 77 K N 1.030 121.356 120.400 -0.124 0.000 2.211 77 K HA -0.067 4.263 4.320 0.015 0.000 0.203 77 K C 1.189 177.750 176.600 -0.065 0.000 1.050 77 K CA 0.371 56.610 56.287 -0.079 0.000 0.945 77 K CB 0.111 32.581 32.500 -0.049 0.000 0.732 77 K HN 0.155 nan 8.250 nan 0.000 0.451 81 D N 1.740 122.131 120.400 -0.016 0.000 2.264 81 D HA 0.037 4.686 4.640 0.015 0.000 0.208 81 D C 1.834 178.134 176.300 0.000 0.000 0.966 81 D CA 1.556 55.552 54.000 -0.007 0.000 0.864 81 D CB 0.085 40.879 40.800 -0.010 0.000 0.933 81 D HN 0.571 nan 8.370 nan 0.000 0.499 82 A N -0.695 122.125 122.820 0.000 0.000 2.275 82 A HA 0.461 4.791 4.320 0.015 0.000 0.212 82 A C 1.742 179.338 177.584 0.020 0.000 1.201 82 A CA 0.956 52.998 52.037 0.009 0.000 0.843 82 A CB 0.077 19.082 19.000 0.008 0.000 0.873 82 A HN 0.221 nan 8.150 nan 0.000 0.492 83 G N -1.632 107.182 108.800 0.023 0.000 2.159 83 G HA2 -0.174 3.795 3.960 0.015 0.000 0.227 83 G HA3 -0.174 3.795 3.960 0.015 0.000 0.227 83 G C 0.116 175.050 174.900 0.056 0.000 0.986 83 G CA 0.022 45.145 45.100 0.039 0.000 0.651 83 G HN 0.712 nan 8.290 nan 0.000 0.523 84 V N 1.269 121.208 119.914 0.043 0.000 2.583 84 V HA 0.457 4.587 4.120 0.015 0.000 0.287 84 V C 1.002 177.120 176.094 0.039 0.000 1.051 84 V CA -0.522 61.807 62.300 0.048 0.000 1.010 84 V CB 1.817 33.659 31.823 0.032 0.000 0.988 84 V HN 0.242 nan 8.190 nan 0.000 0.478 85 V N 8.309 128.252 119.914 0.047 0.000 2.372 85 V HA 0.244 4.373 4.120 0.015 0.000 0.261 85 V C -1.931 174.178 176.094 0.025 0.000 1.055 85 V CA -1.371 60.955 62.300 0.043 0.000 0.930 85 V CB 0.918 32.771 31.823 0.049 0.000 1.031 85 V HN 0.773 nan 8.190 nan 0.000 0.479 86 P HA 0.414 nan 4.420 nan 0.000 0.285 86 P C -0.920 176.577 177.300 0.328 0.000 1.259 86 P CA -0.287 62.884 63.100 0.118 0.000 0.794 86 P CB 1.985 33.658 31.700 -0.046 0.000 0.940 87 V N 2.272 122.400 119.914 0.356 0.000 2.709 87 V HA 0.631 4.760 4.120 0.015 0.000 0.308 87 V C 0.048 176.209 176.094 0.112 0.000 1.062 87 V CA -0.955 61.504 62.300 0.264 0.000 0.901 87 V CB 1.955 33.858 31.823 0.132 0.000 1.003 87 V HN 0.707 nan 8.190 nan 0.000 0.425 88 A N 3.618 126.294 122.820 -0.239 0.000 2.276 88 A HA 0.640 4.969 4.320 0.015 0.000 0.316 88 A C -0.843 176.670 177.584 -0.118 0.000 1.229 88 A CA -0.424 51.284 52.037 -0.548 0.000 0.851 88 A CB 0.206 18.526 19.000 -1.134 0.000 1.165 88 A HN 0.908 nan 8.150 nan 0.000 0.513 89 Y N 3.114 123.371 120.300 -0.073 0.000 2.632 89 Y HA 0.362 4.921 4.550 0.015 0.000 0.329 89 Y C -0.500 175.355 175.900 -0.075 0.000 1.174 89 Y CA 0.814 58.945 58.100 0.051 0.000 1.469 89 Y CB 0.452 38.993 38.460 0.136 0.000 1.242 89 Y HN 0.414 nan 8.280 nan 0.000 0.540 90 V N 6.843 126.375 119.914 -0.637 0.000 2.569 90 V HA 0.148 4.277 4.120 0.015 0.000 0.301 90 V C -0.650 174.998 176.094 -0.743 0.000 1.044 90 V CA -1.354 60.499 62.300 -0.746 0.000 0.874 90 V CB 1.620 32.981 31.823 -0.771 0.000 1.002 90 V HN 0.785 nan 8.190 nan 0.000 0.424 91 N N 4.469 122.853 118.700 -0.527 0.000 2.402 91 N HA 0.239 4.988 4.740 0.015 0.000 0.252 91 N C 0.706 176.228 175.510 0.021 0.000 1.118 91 N CA -0.226 52.697 53.050 -0.211 0.000 0.945 91 N CB 1.066 39.591 38.487 0.062 0.000 1.147 91 N HN 0.847 nan 8.380 nan 0.000 0.495 92 I N 0.397 120.967 120.570 0.001 0.000 3.883 92 I HA 0.413 4.592 4.170 0.015 0.000 0.326 92 I C 1.121 177.512 176.117 0.457 0.000 1.283 92 I CA -0.087 61.357 61.300 0.240 0.000 1.161 92 I CB 0.485 38.427 38.000 -0.097 0.000 1.012 92 I HN 0.359 nan 8.210 nan 0.000 0.421 93 G N 0.551 109.476 108.800 0.209 0.000 3.159 93 G HA2 0.374 4.343 3.960 0.015 0.000 0.232 93 G HA3 0.374 4.343 3.960 0.015 0.000 0.232 93 G C 0.256 175.199 174.900 0.072 0.000 1.116 93 G CA -0.027 45.173 45.100 0.167 0.000 0.767 93 G HN 0.440 nan 8.290 nan 0.000 0.547 94 Q N -0.777 119.011 119.800 -0.020 0.000 2.391 94 Q HA 0.588 4.937 4.340 0.015 0.000 0.279 94 Q C -1.220 174.771 176.000 -0.016 0.000 1.028 94 Q CA -0.937 54.792 55.803 -0.122 0.000 0.836 94 Q CB 2.405 31.054 28.738 -0.148 0.000 1.414 94 Q HN 0.135 nan 8.270 nan 0.000 0.397 95 A N 1.599 124.428 122.820 0.016 0.000 2.327 95 A HA 0.479 4.808 4.320 0.015 0.000 0.283 95 A C -0.665 177.209 177.584 0.485 0.000 1.127 95 A CA -0.235 52.096 52.037 0.490 0.000 0.810 95 A CB 0.458 19.831 19.000 0.623 0.000 1.066 95 A HN 0.660 nan 8.150 nan 0.000 0.492 96 E N 1.322 121.778 120.200 0.427 0.000 2.155 96 E HA 0.192 4.551 4.350 0.015 0.000 0.264 96 E C -0.642 175.721 176.600 -0.395 0.000 0.886 96 E CA -0.536 55.816 56.400 -0.080 0.000 0.752 96 E CB 1.366 30.856 29.700 -0.349 0.000 1.133 96 E HN 0.748 nan 8.360 nan 0.000 0.414 97 D N 2.107 122.184 120.400 -0.538 0.000 2.392 97 D HA -0.200 4.449 4.640 0.015 0.000 0.228 97 D C 0.901 176.823 176.300 -0.631 0.000 1.003 97 D CA 0.719 54.044 54.000 -1.125 0.000 0.917 97 D CB -0.254 39.690 40.800 -1.427 0.000 0.890 97 D HN 0.614 nan 8.370 nan 0.000 0.532 98 Y N -1.463 118.682 120.300 -0.257 0.000 2.458 98 Y HA 0.424 4.983 4.550 0.015 0.000 0.256 98 Y C 0.708 176.536 175.900 -0.119 0.000 1.159 98 Y CA -1.043 56.968 58.100 -0.149 0.000 1.261 98 Y CB -0.071 38.342 38.460 -0.078 0.000 1.119 98 Y HN -0.301 nan 8.280 nan 0.000 0.524 99 R N 1.288 121.485 120.500 -0.505 0.000 2.637 99 R HA 0.088 4.437 4.340 0.015 0.000 0.269 99 R C 1.110 177.148 176.300 -0.437 0.000 1.089 99 R CA -0.211 55.577 56.100 -0.521 0.000 1.177 99 R CB -0.028 29.622 30.300 -1.084 0.000 1.091 99 R HN 0.486 nan 8.270 nan 0.000 0.540 100 F N 0.913 120.705 119.950 -0.263 0.000 2.202 100 F HA -0.242 4.295 4.527 0.015 0.000 0.301 100 F C 1.710 177.466 175.800 -0.073 0.000 1.082 100 F CA 0.945 58.879 58.000 -0.110 0.000 1.313 100 F CB -0.821 38.163 39.000 -0.027 0.000 1.024 100 F HN 0.598 nan 8.300 nan 0.000 0.495 101 Y N -1.723 118.117 120.300 -0.767 0.000 2.546 101 Y HA 0.105 4.664 4.550 0.015 0.000 0.287 101 Y C 1.094 176.830 175.900 -0.274 0.000 1.158 101 Y CA -1.768 56.039 58.100 -0.488 0.000 1.307 101 Y CB -1.436 36.642 38.460 -0.636 0.000 1.036 101 Y HN 0.261 nan 8.280 nan 0.000 0.532 102 W N 4.275 125.299 121.300 -0.461 0.000 2.303 102 W HA 0.310 4.979 4.660 0.015 0.000 0.318 102 W C -1.004 175.054 176.519 -0.768 0.000 1.362 102 W CA -0.435 56.591 57.345 -0.531 0.000 1.234 102 W CB 0.811 30.072 29.460 -0.332 0.000 1.248 102 W HN 0.051 nan 8.180 nan 0.000 0.546 103 K N 4.748 123.940 120.400 -2.014 0.000 2.244 103 K HA 0.076 4.405 4.320 0.015 0.000 0.260 103 K C 1.080 176.991 176.600 -1.147 0.000 0.951 103 K CA -0.622 54.830 56.287 -1.392 0.000 0.826 103 K CB 2.179 33.737 32.500 -1.569 0.000 1.108 103 K HN 0.410 nan 8.250 nan 0.000 0.433 104 E N 0.780 120.717 120.200 -0.438 0.000 2.209 104 E HA -0.181 4.178 4.350 0.015 0.000 0.196 104 E C 1.578 178.103 176.600 -0.124 0.000 0.993 104 E CA 1.617 57.953 56.400 -0.107 0.000 0.819 104 E CB 0.106 29.858 29.700 0.087 0.000 0.745 104 E HN 0.669 nan 8.360 nan 0.000 0.477 105 S N -0.132 115.427 115.700 -0.235 0.000 2.474 105 S HA -0.128 4.351 4.470 0.015 0.000 0.235 105 S C 1.479 176.042 174.600 -0.062 0.000 0.997 105 S CA 0.224 58.357 58.200 -0.112 0.000 0.949 105 S CB -0.442 62.695 63.200 -0.105 0.000 0.766 105 S HN 0.281 nan 8.310 nan 0.000 0.517 106 W N 1.170 122.195 121.300 -0.460 0.000 2.421 106 W HA 0.124 4.793 4.660 0.015 0.000 0.270 106 W C 1.590 177.836 176.519 -0.454 0.000 1.233 106 W CA -0.353 56.624 57.345 -0.614 0.000 1.226 106 W CB -1.320 27.502 29.460 -1.063 0.000 1.121 106 W HN 0.402 nan 8.180 nan 0.000 0.579 107 Y N -0.422 119.915 120.300 0.061 0.000 2.184 107 Y HA -0.155 4.404 4.550 0.015 0.000 0.290 107 Y C 2.771 178.685 175.900 0.024 0.000 1.129 107 Y CA 1.984 60.123 58.100 0.065 0.000 1.144 107 Y CB -1.387 37.133 38.460 0.100 0.000 0.995 107 Y HN -0.179 nan 8.280 nan 0.000 0.513 108 T N -0.955 113.703 114.554 0.174 0.000 3.054 108 T HA -0.006 4.353 4.350 0.015 0.000 0.259 108 T C 0.481 175.203 174.700 0.036 0.000 1.092 108 T CA 0.588 62.744 62.100 0.094 0.000 1.121 108 T CB -0.341 68.576 68.868 0.081 0.000 0.912 108 T HN 0.068 nan 8.240 nan 0.000 0.489 109 N N 1.570 120.278 118.700 0.014 0.000 2.750 109 N HA 0.227 4.976 4.740 0.015 0.000 0.253 109 N C -1.393 174.063 175.510 -0.090 0.000 1.408 109 N CA -0.206 52.830 53.050 -0.023 0.000 0.780 109 N CB 0.844 39.330 38.487 -0.003 0.000 1.191 109 N HN 0.035 nan 8.380 nan 0.000 0.511 110 T N 2.737 117.202 114.554 -0.149 0.000 2.779 110 T HA 0.277 4.636 4.350 0.015 0.000 0.296 110 T C -2.264 172.155 174.700 -0.469 0.000 0.938 110 T CA -0.649 61.262 62.100 -0.315 0.000 1.119 110 T CB 0.701 69.422 68.868 -0.245 0.000 0.891 110 T HN 0.304 nan 8.240 nan 0.000 0.526 111 P HA 0.115 nan 4.420 nan 0.000 0.266 111 P C 0.857 177.594 177.300 -0.939 0.000 1.195 111 P CA -0.221 62.294 63.100 -0.975 0.000 0.768 111 P CB 0.641 31.227 31.700 -1.857 0.000 0.838 112 E N 3.203 123.029 120.200 -0.623 0.000 2.160 112 E HA -0.178 4.181 4.350 0.015 0.000 0.195 112 E C 1.152 177.305 176.600 -0.745 0.000 0.991 112 E CA 1.490 57.596 56.400 -0.490 0.000 0.810 112 E CB -0.483 29.091 29.700 -0.211 0.000 0.742 112 E HN 0.654 nan 8.360 nan 0.000 0.466 113 W N -0.159 120.576 121.300 -0.941 0.000 2.937 113 W HA 0.165 4.834 4.660 0.015 0.000 0.245 113 W C -0.054 176.030 176.519 -0.724 0.000 1.306 113 W CA -0.620 56.019 57.345 -1.175 0.000 1.470 113 W CB -0.509 28.184 29.460 -1.277 0.000 1.132 113 W HN 0.035 nan 8.180 nan 0.000 0.675 114 L N 3.064 123.687 121.223 -0.999 0.000 2.268 114 L HA 0.597 4.946 4.340 0.015 0.000 0.289 114 L C 0.509 177.220 176.870 -0.266 0.000 1.064 114 L CA -0.181 54.208 54.840 -0.752 0.000 0.824 114 L CB 0.444 41.737 42.059 -1.277 0.000 1.202 114 L HN -0.001 nan 8.230 nan 0.000 0.433 115 G N 3.876 112.717 108.800 0.068 0.000 2.531 115 G HA2 0.335 4.305 3.960 0.015 0.000 0.281 115 G HA3 0.335 4.305 3.960 0.015 0.000 0.281 115 G C -0.634 174.448 174.900 0.303 0.000 1.382 115 G CA -0.490 44.784 45.100 0.291 0.000 1.045 115 G HN 0.735 nan 8.290 nan 0.000 0.533 116 E N -0.497 119.876 120.200 0.288 0.000 2.390 116 E HA 0.172 4.531 4.350 0.015 0.000 0.261 116 E C -0.182 176.518 176.600 0.168 0.000 1.076 116 E CA -0.365 56.188 56.400 0.255 0.000 0.905 116 E CB 1.129 30.948 29.700 0.198 0.000 0.984 116 E HN 0.411 nan 8.360 nan 0.000 0.427 117 E N 1.263 121.443 120.200 -0.033 0.000 2.384 117 E HA -0.085 4.274 4.350 0.015 0.000 0.266 117 E C -0.576 175.878 176.600 -0.242 0.000 1.012 117 E CA -0.359 55.738 56.400 -0.505 0.000 0.901 117 E CB 0.651 29.983 29.700 -0.613 0.000 0.967 117 E HN 0.433 nan 8.360 nan 0.000 0.435 118 D N 5.820 125.989 120.400 -0.386 0.000 2.358 118 D HA 0.019 4.668 4.640 0.015 0.000 0.258 118 D C -1.602 174.646 176.300 -0.087 0.000 1.223 118 D CA -1.937 51.919 54.000 -0.240 0.000 0.886 118 D CB 1.225 41.767 40.800 -0.431 0.000 1.120 118 D HN 0.284 nan 8.370 nan 0.000 0.482 119 P HA -0.073 nan 4.420 nan 0.000 0.225 119 P C 0.705 177.936 177.300 -0.115 0.000 1.148 119 P CA 0.595 63.667 63.100 -0.046 0.000 0.779 119 P CB 0.280 31.976 31.700 -0.007 0.000 0.780 120 A N -2.083 120.655 122.820 -0.137 0.000 2.132 120 A HA 0.074 4.403 4.320 0.015 0.000 0.213 120 A C 0.348 177.463 177.584 -0.781 0.000 1.154 120 A CA 0.064 51.856 52.037 -0.408 0.000 0.753 120 A CB -0.623 18.166 19.000 -0.351 0.000 0.826 120 A HN 0.170 nan 8.150 nan 0.000 0.469 121 W N 0.145 121.378 121.300 -0.112 0.000 2.492 121 W HA 0.420 5.089 4.660 0.015 0.000 0.287 121 W C -2.941 173.487 176.519 -0.152 0.000 1.008 121 W CA -2.708 54.569 57.345 -0.114 0.000 1.557 121 W CB 0.361 29.761 29.460 -0.102 0.000 1.419 121 W HN -0.035 nan 8.180 nan 0.000 0.408 122 P HA 0.057 nan 4.420 nan 0.000 0.264 122 P C 1.115 178.409 177.300 -0.011 0.000 1.183 122 P CA 1.884 64.951 63.100 -0.055 0.000 0.763 122 P CB 0.817 32.489 31.700 -0.048 0.000 0.807 123 G N 1.922 110.668 108.800 -0.089 0.000 2.253 123 G HA2 -0.240 3.730 3.960 0.015 0.000 0.251 123 G HA3 -0.240 3.730 3.960 0.015 0.000 0.251 123 G C 0.260 175.168 174.900 0.014 0.000 0.998 123 G CA -0.234 44.873 45.100 0.013 0.000 0.621 123 G HN 0.556 nan 8.290 nan 0.000 0.524 124 N N 0.332 118.982 118.700 -0.083 0.000 2.479 124 N HA 0.641 5.391 4.740 0.015 0.000 0.285 124 N C -0.970 174.340 175.510 -0.334 0.000 1.075 124 N CA 0.018 53.018 53.050 -0.084 0.000 0.967 124 N CB 0.651 39.075 38.487 -0.105 0.000 1.137 124 N HN 0.282 nan 8.380 nan 0.000 0.472 125 Y N 1.165 121.387 120.300 -0.130 0.000 2.391 125 Y HA 0.406 4.966 4.550 0.016 0.000 0.341 125 Y C -0.294 175.466 175.900 -0.233 0.000 0.965 125 Y CA -0.886 57.135 58.100 -0.132 0.000 1.067 125 Y CB 0.727 39.239 38.460 0.087 0.000 1.199 125 Y HN 0.363 nan 8.280 nan 0.000 0.450 126 F N 3.081 122.978 119.950 -0.089 0.000 2.607 126 F HA 0.303 4.839 4.527 0.015 0.000 0.374 126 F C 0.571 176.440 175.800 0.114 0.000 1.104 126 F CA -0.301 57.587 58.000 -0.187 0.000 1.296 126 F CB 0.160 38.659 39.000 -0.834 0.000 1.085 126 F HN 0.202 nan 8.300 nan 0.000 0.584 127 V N 0.410 120.499 119.914 0.292 0.000 2.715 127 V HA 0.483 4.612 4.120 0.015 0.000 0.310 127 V C -0.419 175.670 176.094 -0.007 0.000 1.054 127 V CA -1.605 60.711 62.300 0.026 0.000 0.928 127 V CB 1.835 33.229 31.823 -0.714 0.000 1.007 127 V HN 0.640 nan 8.190 nan 0.000 0.437 128 K N 3.485 123.460 120.400 -0.708 0.000 2.095 128 K HA 0.155 4.484 4.320 0.015 0.000 0.258 128 K C 0.302 176.068 176.600 -1.390 0.000 1.120 128 K CA 0.144 55.326 56.287 -1.843 0.000 1.026 128 K CB -0.267 30.903 32.500 -2.216 0.000 1.256 128 K HN 0.931 nan 8.250 nan 0.000 0.360 129 Y N -0.976 118.959 120.300 -0.608 0.000 2.616 129 Y HA -0.089 4.470 4.550 0.016 0.000 0.296 129 Y C 1.303 177.030 175.900 -0.288 0.000 1.154 129 Y CA -0.281 57.645 58.100 -0.289 0.000 1.325 129 Y CB -0.723 37.784 38.460 0.079 0.000 1.007 129 Y HN 0.575 nan 8.280 nan 0.000 0.542 130 W N -1.737 119.303 121.300 -0.435 0.000 3.003 130 W HA 0.275 4.944 4.660 0.015 0.000 0.257 130 W C -0.485 175.915 176.519 -0.199 0.000 1.308 130 W CA -1.090 56.078 57.345 -0.294 0.000 1.529 130 W CB -0.930 28.342 29.460 -0.314 0.000 1.115 130 W HN -0.178 nan 8.180 nan 0.000 0.659 131 Y N 3.231 123.147 120.300 -0.640 0.000 2.346 131 Y HA 0.073 4.632 4.550 0.015 0.000 0.330 131 Y C 1.684 177.326 175.900 -0.430 0.000 1.178 131 Y CA -0.383 57.429 58.100 -0.480 0.000 1.331 131 Y CB 0.263 38.405 38.460 -0.529 0.000 1.253 131 Y HN -0.093 nan 8.280 nan 0.000 0.529 132 N N 2.076 120.670 118.700 -0.177 0.000 2.094 132 N HA -0.207 4.542 4.740 0.015 0.000 0.191 132 N C 1.388 176.741 175.510 -0.263 0.000 1.023 132 N CA 1.819 54.765 53.050 -0.173 0.000 0.857 132 N CB -0.006 38.427 38.487 -0.090 0.000 1.013 132 N HN 0.712 nan 8.380 nan 0.000 0.426 133 E N 0.194 120.209 120.200 -0.309 0.000 2.051 133 E HA -0.140 4.219 4.350 0.015 0.000 0.192 133 E C 1.788 177.975 176.600 -0.688 0.000 0.991 133 E CA 0.727 56.892 56.400 -0.393 0.000 0.799 133 E CB -0.403 29.125 29.700 -0.286 0.000 0.748 133 E HN 0.493 nan 8.360 nan 0.000 0.449 134 W N 2.012 122.574 121.300 -1.230 0.000 2.358 134 W HA -0.191 4.478 4.660 0.015 0.000 0.303 134 W C 1.424 177.491 176.519 -0.753 0.000 1.208 134 W CA 1.373 58.024 57.345 -1.156 0.000 1.274 134 W CB -0.053 28.697 29.460 -1.183 0.000 1.138 134 W HN 0.036 nan 8.180 nan 0.000 0.515 135 K N 0.412 120.303 120.400 -0.849 0.000 2.032 135 K HA -0.232 4.098 4.320 0.015 0.000 0.209 135 K C 1.777 177.722 176.600 -1.093 0.000 1.048 135 K CA 2.166 57.864 56.287 -0.983 0.000 0.927 135 K CB -0.436 31.639 32.500 -0.709 0.000 0.712 135 K HN 0.194 nan 8.250 nan 0.000 0.441 136 E N 0.781 120.610 120.200 -0.618 0.000 2.106 136 E HA -0.133 4.226 4.350 0.015 0.000 0.192 136 E C 2.010 178.394 176.600 -0.360 0.000 0.984 136 E CA 0.800 57.022 56.400 -0.297 0.000 0.806 136 E CB -0.093 29.551 29.700 -0.094 0.000 0.750 136 E HN 0.244 nan 8.360 nan 0.000 0.458 137 I N 0.428 120.661 120.570 -0.562 0.000 2.118 137 I HA -0.314 3.865 4.170 0.015 0.000 0.241 137 I C 2.237 177.983 176.117 -0.618 0.000 1.070 137 I CA 1.023 61.959 61.300 -0.607 0.000 1.327 137 I CB -0.239 37.175 38.000 -0.978 0.000 1.034 137 I HN 0.025 nan 8.210 nan 0.000 0.405 138 V N 0.525 119.873 119.914 -0.944 0.000 2.343 138 V HA -0.278 3.852 4.120 0.015 0.000 0.247 138 V C 2.253 178.090 176.094 -0.428 0.000 1.051 138 V CA 1.828 63.706 62.300 -0.702 0.000 1.036 138 V CB -0.717 30.651 31.823 -0.758 0.000 0.654 138 V HN 0.227 nan 8.190 nan 0.000 0.451 139 F N 1.440 121.146 119.950 -0.407 0.000 2.171 139 F HA -0.177 4.359 4.527 0.015 0.000 0.300 139 F C 2.827 178.402 175.800 -0.376 0.000 1.090 139 F CA 1.389 58.986 58.000 -0.672 0.000 1.293 139 F CB -1.534 37.022 39.000 -0.740 0.000 1.013 139 F HN 0.320 nan 8.300 nan 0.000 0.486 140 S N -0.734 114.990 115.700 0.039 0.000 2.382 140 S HA -0.273 4.206 4.470 0.015 0.000 0.228 140 S C 2.078 176.830 174.600 0.253 0.000 1.027 140 S CA 1.017 59.318 58.200 0.169 0.000 0.991 140 S CB -1.257 62.084 63.200 0.234 0.000 0.823 140 S HN 0.361 nan 8.310 nan 0.000 0.469 141 Y N 2.507 122.906 120.300 0.165 0.000 2.133 141 Y HA 0.100 4.660 4.550 0.016 0.000 0.287 141 Y C 2.128 178.022 175.900 -0.011 0.000 1.134 141 Y CA 0.948 59.137 58.100 0.148 0.000 1.133 141 Y CB -0.781 37.699 38.460 0.032 0.000 0.987 141 Y HN 0.232 nan 8.280 nan 0.000 0.502 142 L N -0.289 121.016 121.223 0.137 0.000 2.079 142 L HA -0.255 4.095 4.340 0.015 0.000 0.210 142 L C 2.261 179.281 176.870 0.250 0.000 1.081 142 L CA 1.756 56.662 54.840 0.108 0.000 0.752 142 L CB -0.766 41.296 42.059 0.004 0.000 0.896 142 L HN 0.156 nan 8.230 nan 0.000 0.433 143 D N 0.360 120.928 120.400 0.279 0.000 2.133 143 D HA -0.215 4.434 4.640 0.015 0.000 0.192 143 D C 2.323 178.746 176.300 0.204 0.000 1.001 143 D CA 1.604 55.781 54.000 0.294 0.000 0.844 143 D CB 0.087 41.037 40.800 0.250 0.000 0.944 143 D HN 0.180 nan 8.370 nan 0.000 0.447 144 R N -0.437 120.167 120.500 0.173 0.000 2.073 144 R HA -0.010 4.340 4.340 0.015 0.000 0.229 144 R C 2.518 179.000 176.300 0.302 0.000 1.120 144 R CA 0.797 57.008 56.100 0.185 0.000 0.967 144 R CB -0.375 30.007 30.300 0.137 0.000 0.862 144 R HN 0.125 nan 8.270 nan 0.000 0.436 145 V N 1.608 121.721 119.914 0.332 0.000 2.332 145 V HA -0.250 3.879 4.120 0.015 0.000 0.248 145 V C 2.224 178.551 176.094 0.390 0.000 1.055 145 V CA 1.756 64.290 62.300 0.390 0.000 1.038 145 V CB -0.347 31.585 31.823 0.183 0.000 0.651 145 V HN 0.255 nan 8.190 nan 0.000 0.450 146 I N -0.104 120.630 120.570 0.273 0.000 2.202 146 I HA -0.215 3.964 4.170 0.015 0.000 0.242 146 I C 2.223 178.451 176.117 0.185 0.000 1.091 146 I CA 1.618 63.048 61.300 0.217 0.000 1.368 146 I CB -0.507 37.595 38.000 0.170 0.000 1.058 146 I HN 0.279 nan 8.210 nan 0.000 0.410 147 D N 0.501 121.004 120.400 0.172 0.000 2.218 147 D HA -0.191 4.458 4.640 0.015 0.000 0.204 147 D C 2.187 178.564 176.300 0.128 0.000 0.976 147 D CA 1.050 55.126 54.000 0.127 0.000 0.853 147 D CB -0.229 40.637 40.800 0.110 0.000 0.939 147 D HN 0.432 nan 8.370 nan 0.000 0.481 148 Q N -0.705 119.213 119.800 0.197 0.000 2.364 148 Q HA 0.055 4.404 4.340 0.015 0.000 0.207 148 Q C 1.142 177.160 176.000 0.030 0.000 0.970 148 Q CA 0.922 56.820 55.803 0.158 0.000 0.888 148 Q CB 0.238 29.174 28.738 0.330 0.000 0.951 148 Q HN 0.349 nan 8.270 nan 0.000 0.469 149 G N -0.004 108.839 108.800 0.073 0.000 2.131 149 G HA2 -0.242 3.727 3.960 0.015 0.000 0.223 149 G HA3 -0.242 3.727 3.960 0.015 0.000 0.223 149 G C -0.262 174.623 174.900 -0.025 0.000 0.990 149 G CA -0.524 44.580 45.100 0.006 0.000 0.671 149 G HN 0.197 nan 8.290 nan 0.000 0.521 150 F N 0.483 120.485 119.950 0.088 0.000 2.518 150 F HA 0.419 4.955 4.527 0.015 0.000 0.359 150 F C 1.676 177.521 175.800 0.075 0.000 1.118 150 F CA 0.124 58.175 58.000 0.085 0.000 1.287 150 F CB 0.891 39.962 39.000 0.117 0.000 1.132 150 F HN -0.150 nan 8.300 nan 0.000 0.587 151 K N 1.811 122.370 120.400 0.265 0.000 2.374 151 K HA 0.335 4.665 4.320 0.015 0.000 0.196 151 K C 0.518 177.229 176.600 0.185 0.000 1.023 151 K CA 0.208 56.602 56.287 0.179 0.000 1.103 151 K CB 0.377 32.956 32.500 0.131 0.000 0.848 151 K HN 0.764 nan 8.250 nan 0.000 0.528 152 G N 1.107 110.038 108.800 0.219 0.000 2.576 152 G HA2 0.541 4.510 3.960 0.015 0.000 0.290 152 G HA3 0.541 4.510 3.960 0.015 0.000 0.290 152 G C -1.461 173.499 174.900 0.101 0.000 1.442 152 G CA -0.857 44.335 45.100 0.153 0.000 0.792 152 G HN 0.073 nan 8.290 nan 0.000 0.491 153 I N -2.150 118.444 120.570 0.040 0.000 2.689 153 I HA 0.806 4.985 4.170 0.015 0.000 0.299 153 I C -1.877 174.230 176.117 -0.017 0.000 1.059 153 I CA -1.325 59.953 61.300 -0.036 0.000 1.055 153 I CB 2.701 40.640 38.000 -0.101 0.000 1.243 153 I HN 0.499 nan 8.210 nan 0.000 0.425 154 Y N 6.188 126.371 120.300 -0.194 0.000 2.332 154 Y HA 0.617 5.175 4.550 0.015 0.000 0.326 154 Y C -1.573 174.140 175.900 -0.312 0.000 0.978 154 Y CA -0.730 57.250 58.100 -0.199 0.000 1.205 154 Y CB 1.512 39.927 38.460 -0.076 0.000 1.131 154 Y HN 0.543 nan 8.280 nan 0.000 0.462 155 L N 6.275 127.229 121.223 -0.448 0.000 2.277 155 L HA 0.346 4.695 4.340 0.015 0.000 0.284 155 L C -0.537 176.082 176.870 -0.418 0.000 1.028 155 L CA -0.590 53.985 54.840 -0.442 0.000 0.835 155 L CB 0.845 42.636 42.059 -0.447 0.000 1.215 155 L HN 0.597 nan 8.230 nan 0.000 0.425 156 D N 3.967 124.142 120.400 -0.376 0.000 2.253 156 D HA 0.288 4.937 4.640 0.015 0.000 0.249 156 D C 0.431 176.661 176.300 -0.117 0.000 1.049 156 D CA -0.091 53.787 54.000 -0.204 0.000 0.929 156 D CB 0.850 41.561 40.800 -0.148 0.000 1.176 156 D HN 0.272 nan 8.370 nan 0.000 0.437 157 R N 2.530 123.016 120.500 -0.023 0.000 3.656 157 R HA -0.147 4.202 4.340 0.015 0.000 0.297 157 R C 1.187 177.521 176.300 0.056 0.000 1.166 157 R CA 0.125 56.251 56.100 0.044 0.000 0.799 157 R CB -2.487 27.842 30.300 0.048 0.000 1.285 157 R HN 0.538 nan 8.270 nan 0.000 0.477 158 I N 1.210 121.790 120.570 0.018 0.000 2.147 158 I HA -0.322 3.857 4.170 0.015 0.000 0.245 158 I C 2.225 178.496 176.117 0.256 0.000 1.059 158 I CA 2.555 63.902 61.300 0.079 0.000 1.320 158 I CB -1.158 36.900 38.000 0.096 0.000 1.021 158 I HN 0.274 nan 8.210 nan 0.000 0.415 159 D N 0.204 120.738 120.400 0.224 0.000 2.403 159 D HA -0.107 4.543 4.640 0.015 0.000 0.227 159 D C 1.681 178.057 176.300 0.126 0.000 0.995 159 D CA 0.662 54.751 54.000 0.147 0.000 0.928 159 D CB -0.570 40.286 40.800 0.093 0.000 0.887 159 D HN 0.181 nan 8.370 nan 0.000 0.529 160 S N -0.417 115.436 115.700 0.255 0.000 2.469 160 S HA -0.069 4.411 4.470 0.015 0.000 0.238 160 S C 1.275 176.223 174.600 0.581 0.000 0.998 160 S CA 0.740 59.185 58.200 0.409 0.000 0.957 160 S CB -0.658 62.864 63.200 0.537 0.000 0.764 160 S HN 0.619 nan 8.310 nan 0.000 0.514 161 F N 2.268 122.437 119.950 0.365 0.000 2.171 161 F HA -0.013 4.523 4.527 0.015 0.000 0.300 161 F C 1.971 177.922 175.800 0.252 0.000 1.090 161 F CA 1.103 59.337 58.000 0.389 0.000 1.293 161 F CB -0.490 38.635 39.000 0.208 0.000 1.013 161 F HN 0.059 nan 8.300 nan 0.000 0.486 162 E N 0.117 119.926 120.200 -0.652 0.000 2.152 162 E HA -0.198 4.161 4.350 0.015 0.000 0.192 162 E C 1.987 178.453 176.600 -0.224 0.000 0.983 162 E CA 1.263 57.342 56.400 -0.535 0.000 0.818 162 E CB -0.882 28.469 29.700 -0.581 0.000 0.758 162 E HN 0.665 nan 8.360 nan 0.000 0.467 163 Y N 0.312 120.452 120.300 -0.267 0.000 2.070 163 Y HA -0.259 4.300 4.550 0.015 0.000 0.280 163 Y C 1.983 177.641 175.900 -0.403 0.000 1.148 163 Y CA 1.888 59.694 58.100 -0.489 0.000 1.125 163 Y CB -0.702 37.215 38.460 -0.905 0.000 0.975 163 Y HN -0.016 nan 8.280 nan 0.000 0.492 164 W N 0.018 121.260 121.300 -0.098 0.000 2.388 164 W HA -0.097 4.572 4.660 0.015 0.000 0.294 164 W C 2.684 179.108 176.519 -0.158 0.000 1.212 164 W CA 1.388 58.674 57.345 -0.099 0.000 1.271 164 W CB -0.642 28.968 29.460 0.250 0.000 1.126 164 W HN 0.184 nan 8.180 nan 0.000 0.535 165 A N 0.086 122.947 122.820 0.069 0.000 1.873 165 A HA -0.251 4.078 4.320 0.015 0.000 0.215 165 A C 1.837 179.367 177.584 -0.090 0.000 1.186 165 A CA 1.701 53.734 52.037 -0.007 0.000 0.616 165 A CB -0.888 18.107 19.000 -0.009 0.000 0.823 165 A HN 0.369 nan 8.150 nan 0.000 0.442 166 Q N -0.634 119.057 119.800 -0.181 0.000 2.226 166 Q HA -0.145 4.204 4.340 0.015 0.000 0.204 166 Q C 1.536 177.381 176.000 -0.257 0.000 0.975 166 Q CA 1.319 56.994 55.803 -0.213 0.000 0.866 166 Q CB -0.009 28.585 28.738 -0.240 0.000 0.915 166 Q HN 0.572 nan 8.270 nan 0.000 0.440 167 E N -1.083 118.896 120.200 -0.369 0.000 2.427 167 E HA -0.007 4.353 4.350 0.015 0.000 0.196 167 E C 1.053 177.591 176.600 -0.104 0.000 1.028 167 E CA 0.820 57.044 56.400 -0.293 0.000 0.864 167 E CB 0.368 29.812 29.700 -0.427 0.000 0.813 167 E HN 0.476 nan 8.360 nan 0.000 0.514 168 G N 0.770 109.533 108.800 -0.061 0.000 2.136 168 G HA2 -0.283 3.686 3.960 0.015 0.000 0.242 168 G HA3 -0.283 3.686 3.960 0.015 0.000 0.242 168 G C 1.086 176.002 174.900 0.027 0.000 0.989 168 G CA 0.439 45.530 45.100 -0.016 0.000 0.682 168 G HN 0.262 nan 8.290 nan 0.000 0.522 169 V N 0.336 120.301 119.914 0.085 0.000 2.488 169 V HA 0.273 4.402 4.120 0.015 0.000 0.246 169 V C 1.499 177.627 176.094 0.056 0.000 1.046 169 V CA 2.220 64.603 62.300 0.139 0.000 1.053 169 V CB -0.294 31.741 31.823 0.354 0.000 0.679 169 V HN 0.775 nan 8.190 nan 0.000 0.458 170 I N -3.595 116.977 120.570 0.003 0.000 3.191 170 I HA 0.618 4.797 4.170 0.015 0.000 0.313 170 I C -0.001 176.066 176.117 -0.083 0.000 1.193 170 I CA -0.815 60.419 61.300 -0.110 0.000 0.968 170 I CB 1.982 39.785 38.000 -0.329 0.000 1.262 170 I HN -0.006 nan 8.210 nan 0.000 0.456 171 S N 1.326 116.964 115.700 -0.103 0.000 2.589 171 S HA 0.270 4.749 4.470 0.015 0.000 0.265 171 S C 0.912 175.468 174.600 -0.073 0.000 1.342 171 S CA -0.199 57.963 58.200 -0.065 0.000 1.005 171 S CB 1.400 64.566 63.200 -0.057 0.000 0.909 171 S HN 0.909 nan 8.310 nan 0.000 0.555 172 R N 0.750 121.231 120.500 -0.033 0.000 2.092 172 R HA -0.060 4.289 4.340 0.015 0.000 0.231 172 R C 2.600 178.752 176.300 -0.247 0.000 1.119 172 R CA 1.416 57.498 56.100 -0.030 0.000 0.970 172 R CB -0.269 30.067 30.300 0.061 0.000 0.864 172 R HN 0.855 nan 8.270 nan 0.000 0.440 173 R N -0.338 120.017 120.500 -0.242 0.000 2.075 173 R HA -0.092 4.257 4.340 0.015 0.000 0.232 173 R C 2.300 178.419 176.300 -0.303 0.000 1.126 173 R CA 1.853 57.723 56.100 -0.384 0.000 0.963 173 R CB -0.389 29.934 30.300 0.038 0.000 0.858 173 R HN 0.162 nan 8.270 nan 0.000 0.435 174 S N -0.178 115.399 115.700 -0.205 0.000 2.356 174 S HA -0.138 4.341 4.470 0.015 0.000 0.223 174 S C 1.987 176.424 174.600 -0.272 0.000 1.032 174 S CA 1.309 59.370 58.200 -0.233 0.000 1.005 174 S CB -0.290 62.753 63.200 -0.262 0.000 0.867 174 S HN 0.548 nan 8.310 nan 0.000 0.449 175 A N 1.249 123.936 122.820 -0.221 0.000 1.902 175 A HA 0.209 4.538 4.320 0.015 0.000 0.217 175 A C 2.457 180.088 177.584 0.079 0.000 1.181 175 A CA 1.883 53.886 52.037 -0.057 0.000 0.623 175 A CB -1.348 17.744 19.000 0.153 0.000 0.818 175 A HN 0.759 nan 8.150 nan 0.000 0.443 176 A N -0.476 122.230 122.820 -0.191 0.000 1.873 176 A HA -0.124 4.205 4.320 0.015 0.000 0.215 176 A C 2.218 179.623 177.584 -0.298 0.000 1.186 176 A CA 1.402 53.099 52.037 -0.566 0.000 0.616 176 A CB -0.446 17.850 19.000 -1.174 0.000 0.823 176 A HN 0.368 nan 8.150 nan 0.000 0.442 177 R N 0.562 120.932 120.500 -0.217 0.000 2.096 177 R HA -0.014 4.336 4.340 0.015 0.000 0.235 177 R C 0.804 177.105 176.300 0.001 0.000 1.127 177 R CA 0.938 56.992 56.100 -0.076 0.000 0.968 177 R CB -0.696 29.570 30.300 -0.057 0.000 0.861 177 R HN 0.563 nan 8.270 nan 0.000 0.440 181 N N 1.512 120.287 118.700 0.125 0.000 2.120 181 N HA -0.128 4.621 4.740 0.015 0.000 0.188 181 N C 1.634 177.293 175.510 0.249 0.000 1.024 181 N CA 1.676 54.817 53.050 0.153 0.000 0.852 181 N CB -0.296 38.272 38.487 0.135 0.000 1.003 181 N HN 0.287 nan 8.380 nan 0.000 0.424 182 F N 1.993 122.007 119.950 0.106 0.000 2.102 182 F HA -0.094 4.442 4.527 0.016 0.000 0.298 182 F C 2.124 177.959 175.800 0.057 0.000 1.105 182 F CA 0.677 58.742 58.000 0.108 0.000 1.239 182 F CB -0.704 38.379 39.000 0.138 0.000 0.991 182 F HN -0.220 nan 8.300 nan 0.000 0.474 183 V N 0.740 120.644 119.914 -0.017 0.000 2.407 183 V HA -0.300 3.829 4.120 0.015 0.000 0.248 183 V C 2.580 178.630 176.094 -0.073 0.000 1.055 183 V CA 1.848 64.038 62.300 -0.184 0.000 1.049 183 V CB -0.770 30.946 31.823 -0.179 0.000 0.662 183 V HN 0.337 nan 8.190 nan 0.000 0.455 184 L N -0.470 120.765 121.223 0.020 0.000 2.109 184 L HA -0.142 4.207 4.340 0.015 0.000 0.207 184 L C 2.498 179.411 176.870 0.072 0.000 1.086 184 L CA 1.460 56.322 54.840 0.036 0.000 0.760 184 L CB -0.587 41.502 42.059 0.050 0.000 0.910 184 L HN 0.361 nan 8.230 nan 0.000 0.437 185 E N 0.343 120.634 120.200 0.152 0.000 2.106 185 E HA -0.172 4.188 4.350 0.015 0.000 0.192 185 E C 2.284 179.019 176.600 0.225 0.000 0.984 185 E CA 0.941 57.468 56.400 0.213 0.000 0.806 185 E CB -0.036 29.905 29.700 0.401 0.000 0.750 185 E HN 0.459 nan 8.360 nan 0.000 0.458 186 I N 1.296 121.989 120.570 0.205 0.000 2.142 186 I HA -0.303 3.876 4.170 0.015 0.000 0.240 186 I C 2.582 178.745 176.117 0.077 0.000 1.078 186 I CA 1.069 62.445 61.300 0.126 0.000 1.343 186 I CB -0.348 37.542 38.000 -0.184 0.000 1.046 186 I HN 0.102 nan 8.210 nan 0.000 0.405 187 A N 0.119 122.946 122.820 0.013 0.000 1.883 187 A HA -0.275 4.054 4.320 0.015 0.000 0.217 187 A C 2.355 179.954 177.584 0.025 0.000 1.186 187 A CA 1.917 53.956 52.037 0.004 0.000 0.624 187 A CB -0.658 18.331 19.000 -0.019 0.000 0.822 187 A HN 0.448 nan 8.150 nan 0.000 0.444 188 E N -1.209 119.008 120.200 0.028 0.000 2.077 188 E HA -0.226 4.133 4.350 0.015 0.000 0.193 188 E C 1.824 178.414 176.600 -0.017 0.000 0.989 188 E CA 1.627 58.029 56.400 0.003 0.000 0.800 188 E CB -0.365 29.336 29.700 0.002 0.000 0.746 188 E HN 0.714 nan 8.360 nan 0.000 0.452 189 Y N 1.298 121.520 120.300 -0.130 0.000 2.070 189 Y HA -0.266 4.293 4.550 0.015 0.000 0.280 189 Y C 2.420 178.268 175.900 -0.087 0.000 1.148 189 Y CA 2.568 60.558 58.100 -0.183 0.000 1.125 189 Y CB -0.481 37.804 38.460 -0.291 0.000 0.975 189 Y HN 0.007 nan 8.280 nan 0.000 0.492 190 V N -1.054 118.962 119.914 0.169 0.000 2.515 190 V HA -0.150 3.979 4.120 0.015 0.000 0.250 190 V C 1.992 178.092 176.094 0.010 0.000 1.058 190 V CA 1.993 64.361 62.300 0.112 0.000 1.064 190 V CB -0.688 31.220 31.823 0.141 0.000 0.675 190 V HN 0.337 nan 8.190 nan 0.000 0.461 191 R N 0.105 120.603 120.500 -0.004 0.000 2.276 191 R HA 0.092 4.442 4.340 0.015 0.000 0.196 191 R C 2.278 178.552 176.300 -0.043 0.000 0.961 191 R CA 0.801 56.893 56.100 -0.013 0.000 1.024 191 R CB -0.156 30.143 30.300 -0.002 0.000 0.940 191 R HN 0.714 nan 8.270 nan 0.000 0.480 192 E N 1.288 121.436 120.200 -0.087 0.000 2.085 192 E HA -0.211 4.148 4.350 0.015 0.000 0.194 192 E C 1.715 178.253 176.600 -0.103 0.000 0.994 192 E CA 1.348 57.681 56.400 -0.113 0.000 0.801 192 E CB 0.228 29.817 29.700 -0.186 0.000 0.743 192 E HN 0.204 nan 8.360 nan 0.000 0.453 193 R N -0.848 119.584 120.500 -0.114 0.000 2.156 193 R HA 0.119 4.469 4.340 0.015 0.000 0.207 193 R C 0.113 176.398 176.300 -0.025 0.000 1.040 193 R CA 0.504 56.558 56.100 -0.076 0.000 1.013 193 R CB 0.577 30.820 30.300 -0.094 0.000 0.931 193 R HN -0.183 nan 8.270 nan 0.000 0.465 194 K N 0.221 120.617 120.400 -0.007 0.000 2.701 194 K HA 0.223 4.552 4.320 0.015 0.000 0.212 194 K C -2.415 174.198 176.600 0.022 0.000 1.035 194 K CA -1.742 54.557 56.287 0.021 0.000 1.048 194 K CB 1.800 34.329 32.500 0.049 0.000 1.234 194 K HN -0.155 nan 8.250 nan 0.000 0.540 195 P HA -0.169 nan 4.420 nan 0.000 0.217 195 P C -0.004 177.314 177.300 0.030 0.000 1.148 195 P CA 1.404 64.512 63.100 0.014 0.000 0.828 195 P CB 0.406 32.112 31.700 0.010 0.000 0.783 199 I N 4.345 124.918 120.570 0.006 0.000 2.410 199 I HA 0.534 4.713 4.170 0.015 0.000 0.286 199 I C -0.762 175.232 176.117 -0.205 0.000 1.009 199 I CA -0.336 60.901 61.300 -0.103 0.000 1.111 199 I CB 1.945 39.869 38.000 -0.126 0.000 1.262 199 I HN 0.383 nan 8.210 nan 0.000 0.443 200 I N 8.018 128.421 120.570 -0.277 0.000 2.517 200 I HA 0.333 4.512 4.170 0.015 0.000 0.280 200 I C -2.597 173.105 176.117 -0.692 0.000 1.061 200 I CA -1.793 59.248 61.300 -0.432 0.000 1.091 200 I CB 1.853 39.718 38.000 -0.226 0.000 1.205 200 I HN 0.219 nan 8.210 nan 0.000 0.459 201 P HA 0.121 nan 4.420 nan 0.000 0.275 201 P C -1.087 175.576 177.300 -1.062 0.000 1.228 201 P CA -0.347 62.075 63.100 -1.130 0.000 0.786 201 P CB 0.644 31.339 31.700 -1.675 0.000 0.927 202 Q N 3.029 122.407 119.800 -0.702 0.000 2.307 202 Q HA 0.250 4.599 4.340 0.015 0.000 0.262 202 Q C -0.489 175.504 176.000 -0.013 0.000 0.961 202 Q CA -0.430 55.144 55.803 -0.382 0.000 0.882 202 Q CB 0.392 28.916 28.738 -0.357 0.000 1.264 202 Q HN 0.400 nan 8.270 nan 0.000 0.446 203 N N 2.068 120.901 118.700 0.221 0.000 6.631 203 N HA -0.250 4.500 4.740 0.015 0.000 0.405 203 N C 0.399 176.149 175.510 0.399 0.000 0.935 203 N CA 1.581 54.802 53.050 0.284 0.000 1.347 203 N CB -1.050 37.552 38.487 0.192 0.000 0.808 203 N HN 1.106 nan 8.380 nan 0.000 0.362 204 G N -0.116 108.853 108.800 0.281 0.000 2.179 204 G HA2 -0.336 3.634 3.960 0.015 0.000 0.257 204 G HA3 -0.336 3.634 3.960 0.015 0.000 0.257 204 G C 0.966 176.028 174.900 0.270 0.000 1.010 204 G CA 1.456 46.772 45.100 0.361 0.000 0.736 204 G HN 0.930 nan 8.290 nan 0.000 0.513 205 E N 1.465 121.647 120.200 -0.030 0.000 2.150 205 E HA -0.192 4.168 4.350 0.015 0.000 0.193 205 E C 1.954 178.060 176.600 -0.824 0.000 0.985 205 E CA 1.338 57.353 56.400 -0.641 0.000 0.814 205 E CB -0.744 28.433 29.700 -0.871 0.000 0.752 205 E HN 0.677 nan 8.360 nan 0.000 0.466 206 N N 1.850 120.087 118.700 -0.771 0.000 2.588 206 N HA -0.169 4.581 4.740 0.015 0.000 0.190 206 N C 1.906 177.303 175.510 -0.189 0.000 1.094 206 N CA 0.677 53.216 53.050 -0.852 0.000 0.921 206 N CB -0.818 37.462 38.487 -0.346 0.000 0.959 206 N HN 0.326 nan 8.380 nan 0.000 0.448 207 I N 0.633 121.166 120.570 -0.061 0.000 2.423 207 I HA -0.183 3.996 4.170 0.015 0.000 0.254 207 I C 1.788 177.890 176.117 -0.026 0.000 1.151 207 I CA 0.695 61.903 61.300 -0.154 0.000 1.421 207 I CB 0.039 37.834 38.000 -0.341 0.000 1.079 207 I HN 0.084 nan 8.210 nan 0.000 0.431 208 L N 0.205 121.355 121.223 -0.121 0.000 2.450 208 L HA -0.229 4.120 4.340 0.015 0.000 0.224 208 L C 1.693 178.571 176.870 0.014 0.000 1.149 208 L CA 0.679 55.492 54.840 -0.045 0.000 0.816 208 L CB -0.802 41.203 42.059 -0.089 0.000 0.932 208 L HN 0.250 nan 8.230 nan 0.000 0.449 209 D N 0.079 120.474 120.400 -0.008 0.000 2.218 209 D HA -0.160 4.489 4.640 0.015 0.000 0.204 209 D C 1.599 177.663 176.300 -0.393 0.000 0.976 209 D CA 1.483 55.368 54.000 -0.191 0.000 0.853 209 D CB -0.015 40.575 40.800 -0.349 0.000 0.939 209 D HN 0.349 nan 8.370 nan 0.000 0.481 210 F N -0.114 119.817 119.950 -0.031 0.000 2.695 210 F HA 0.172 4.709 4.527 0.016 0.000 0.303 210 F C 0.767 176.545 175.800 -0.037 0.000 1.091 210 F CA -0.692 57.284 58.000 -0.041 0.000 1.300 210 F CB 0.361 39.311 39.000 -0.083 0.000 1.071 210 F HN -0.302 nan 8.300 nan 0.000 0.578 211 D N 0.684 121.137 120.400 0.088 0.000 2.304 211 D HA 0.039 4.688 4.640 0.015 0.000 0.247 211 D C 0.729 177.050 176.300 0.035 0.000 1.089 211 D CA -0.075 53.961 54.000 0.060 0.000 0.910 211 D CB 0.947 41.777 40.800 0.051 0.000 1.199 211 D HN 0.135 nan 8.370 nan 0.000 0.426 212 D N 1.840 122.260 120.400 0.034 0.000 2.339 212 D HA 0.168 4.817 4.640 0.015 0.000 0.217 212 D C 1.309 177.619 176.300 0.015 0.000 1.050 212 D CA 0.512 54.525 54.000 0.020 0.000 0.856 212 D CB 0.315 41.127 40.800 0.021 0.000 0.922 212 D HN 0.565 nan 8.370 nan 0.000 0.518 213 G N 0.095 108.908 108.800 0.021 0.000 2.480 213 G HA2 -0.273 3.696 3.960 0.015 0.000 0.193 213 G HA3 -0.273 3.696 3.960 0.015 0.000 0.193 213 G C 0.988 175.902 174.900 0.023 0.000 1.004 213 G CA 0.225 45.336 45.100 0.017 0.000 0.696 213 G HN 0.327 nan 8.290 nan 0.000 0.478 214 Q N -0.523 119.293 119.800 0.026 0.000 2.137 214 Q HA 0.160 4.509 4.340 0.015 0.000 0.198 214 Q C 2.524 178.543 176.000 0.032 0.000 0.960 214 Q CA 1.431 57.249 55.803 0.024 0.000 0.847 214 Q CB -0.033 28.719 28.738 0.024 0.000 0.915 214 Q HN 0.512 nan 8.270 nan 0.000 0.448 215 L N 0.587 121.840 121.223 0.049 0.000 2.005 215 L HA -0.067 4.283 4.340 0.015 0.000 0.207 215 L C 2.211 179.141 176.870 0.101 0.000 1.072 215 L CA 2.147 57.029 54.840 0.070 0.000 0.744 215 L CB -0.929 41.192 42.059 0.104 0.000 0.895 215 L HN 0.175 nan 8.230 nan 0.000 0.433 216 A N -0.911 121.970 122.820 0.102 0.000 1.958 216 A HA -0.299 4.031 4.320 0.015 0.000 0.221 216 A C 2.465 180.081 177.584 0.054 0.000 1.178 216 A CA 2.588 54.680 52.037 0.092 0.000 0.642 216 A CB -1.157 17.872 19.000 0.047 0.000 0.816 216 A HN 0.681 nan 8.150 nan 0.000 0.453 217 S N -2.281 113.437 115.700 0.030 0.000 2.478 217 S HA -0.017 4.462 4.470 0.015 0.000 0.222 217 S C 1.614 176.215 174.600 0.002 0.000 1.008 217 S CA 1.311 59.516 58.200 0.008 0.000 0.928 217 S CB -0.493 62.709 63.200 0.002 0.000 0.781 217 S HN 0.461 nan 8.310 nan 0.000 0.518 218 T N 2.532 117.090 114.554 0.006 0.000 2.976 218 T HA 0.203 4.562 4.350 0.015 0.000 0.257 218 T C 0.940 175.621 174.700 -0.032 0.000 1.051 218 T CA 0.652 62.746 62.100 -0.010 0.000 1.141 218 T CB -0.383 68.479 68.868 -0.010 0.000 0.881 218 T HN 0.558 nan 8.240 nan 0.000 0.461 219 V N 0.784 120.674 119.914 -0.040 0.000 3.139 219 V HA 0.268 4.397 4.120 0.015 0.000 0.307 219 V C 0.972 177.008 176.094 -0.097 0.000 1.095 219 V CA -0.095 62.146 62.300 -0.100 0.000 1.160 219 V CB 1.012 32.762 31.823 -0.121 0.000 1.003 219 V HN 0.190 nan 8.190 nan 0.000 0.489 220 S N 2.306 117.913 115.700 -0.154 0.000 2.441 220 S HA 0.479 4.958 4.470 0.015 0.000 0.224 220 S C 0.747 175.000 174.600 -0.578 0.000 1.043 220 S CA 0.590 58.692 58.200 -0.164 0.000 0.948 220 S CB 0.259 63.476 63.200 0.028 0.000 0.810 220 S HN 1.501 nan 8.310 nan 0.000 0.504 221 G N -0.582 107.777 108.800 -0.734 0.000 2.619 221 G HA2 0.486 4.455 3.960 0.015 0.000 0.305 221 G HA3 0.486 4.455 3.960 0.015 0.000 0.305 221 G C -2.347 172.341 174.900 -0.353 0.000 1.330 221 G CA -0.607 43.942 45.100 -0.918 0.000 0.789 221 G HN 0.172 nan 8.290 nan 0.000 0.487 222 W N 0.122 121.199 121.300 -0.371 0.000 3.138 222 W HA 0.698 5.368 4.660 0.016 0.000 0.331 222 W C -0.707 175.683 176.519 -0.215 0.000 1.166 222 W CA -0.561 56.634 57.345 -0.250 0.000 1.212 222 W CB 2.241 31.604 29.460 -0.163 0.000 1.399 222 W HN 0.867 nan 8.180 nan 0.000 0.514 223 A N 3.218 125.998 122.820 -0.068 0.000 2.355 223 A HA 0.822 5.152 4.320 0.015 0.000 0.324 223 A C -1.115 176.560 177.584 0.153 0.000 1.117 223 A CA -0.573 51.441 52.037 -0.038 0.000 0.785 223 A CB 1.552 20.404 19.000 -0.248 0.000 1.254 223 A HN 0.798 nan 8.150 nan 0.000 0.453 224 V N -0.505 119.521 119.914 0.187 0.000 2.686 224 V HA 0.674 4.803 4.120 0.015 0.000 0.306 224 V C -0.784 175.459 176.094 0.249 0.000 1.065 224 V CA -0.735 61.688 62.300 0.206 0.000 0.894 224 V CB 1.341 33.251 31.823 0.146 0.000 1.004 224 V HN 0.908 nan 8.190 nan 0.000 0.424 225 E N 2.444 122.803 120.200 0.265 0.000 2.242 225 E HA 0.526 4.886 4.350 0.015 0.000 0.275 225 E C -0.453 176.294 176.600 0.245 0.000 1.002 225 E CA -0.539 56.045 56.400 0.308 0.000 0.841 225 E CB 1.044 31.009 29.700 0.442 0.000 1.109 225 E HN 0.977 nan 8.360 nan 0.000 0.394 226 N N 1.348 120.187 118.700 0.232 0.000 2.753 226 N HA -0.217 4.533 4.740 0.015 0.000 0.252 226 N C -0.104 175.464 175.510 0.096 0.000 1.071 226 N CA -0.172 52.993 53.050 0.193 0.000 0.690 226 N CB -0.761 37.852 38.487 0.210 0.000 0.906 226 N HN 0.331 nan 8.380 nan 0.000 0.552 227 L N -1.168 120.083 121.223 0.046 0.000 2.221 227 L HA 0.354 4.703 4.340 0.015 0.000 0.202 227 L C 1.095 177.710 176.870 -0.425 0.000 1.074 227 L CA 1.550 56.249 54.840 -0.235 0.000 0.795 227 L CB 0.099 41.926 42.059 -0.387 0.000 0.960 227 L HN 0.347 nan 8.230 nan 0.000 0.458 228 F N -2.542 117.526 119.950 0.197 0.000 2.653 228 F HA 0.290 4.828 4.527 0.018 0.000 0.288 228 F C -0.091 175.619 175.800 -0.151 0.000 1.121 228 F CA -0.438 57.605 58.000 0.072 0.000 1.384 228 F CB 0.030 39.154 39.000 0.207 0.000 1.115 228 F HN -0.215 nan 8.300 nan 0.000 0.599 229 Y N 0.080 120.522 120.300 0.236 0.000 2.499 229 Y HA 0.553 5.112 4.550 0.014 0.000 0.347 229 Y C -0.788 175.173 175.900 0.103 0.000 0.987 229 Y CA -1.653 56.529 58.100 0.136 0.000 1.044 229 Y CB 1.750 40.262 38.460 0.085 0.000 1.245 229 Y HN -0.301 nan 8.280 nan 0.000 0.461 230 L N 4.551 125.917 121.223 0.238 0.000 2.259 230 L HA 0.422 4.771 4.340 0.015 0.000 0.288 230 L C 0.120 177.106 176.870 0.193 0.000 1.051 230 L CA -0.193 54.763 54.840 0.195 0.000 0.824 230 L CB -0.674 41.465 42.059 0.134 0.000 1.206 230 L HN 0.790 nan 8.230 nan 0.000 0.429 231 K N 1.347 121.869 120.400 0.204 0.000 1.692 231 K HA -0.339 3.991 4.320 0.015 0.000 0.132 231 K C 0.963 177.635 176.600 0.120 0.000 1.028 231 K CA 2.440 58.820 56.287 0.154 0.000 0.304 231 K CB -1.516 31.041 32.500 0.095 0.000 0.686 231 K HN 0.771 nan 8.250 nan 0.000 0.815 232 T N -0.300 114.311 114.554 0.094 0.000 3.107 232 T HA 0.258 4.617 4.350 0.015 0.000 0.249 232 T C 0.677 175.515 174.700 0.230 0.000 1.096 232 T CA -0.153 61.988 62.100 0.069 0.000 1.012 232 T CB 0.056 68.940 68.868 0.026 0.000 0.977 232 T HN 0.229 nan 8.240 nan 0.000 0.527 233 I N 3.416 124.139 120.570 0.256 0.000 2.331 233 I HA 0.442 4.621 4.170 0.015 0.000 0.292 233 I C -2.621 173.639 176.117 0.237 0.000 0.998 233 I CA -3.609 57.828 61.300 0.229 0.000 1.267 233 I CB 0.855 38.932 38.000 0.128 0.000 1.386 233 I HN -0.041 nan 8.210 nan 0.000 0.476 234 P HA 0.245 nan 4.420 nan 0.000 0.271 234 P C -0.126 177.119 177.300 -0.092 0.000 1.218 234 P CA -0.330 62.627 63.100 -0.238 0.000 0.780 234 P CB 0.792 32.325 31.700 -0.279 0.000 0.901 235 L N 1.152 122.312 121.223 -0.105 0.000 2.466 235 L HA 0.240 4.589 4.340 0.015 0.000 0.257 235 L C 1.192 178.049 176.870 -0.023 0.000 1.189 235 L CA -0.475 54.349 54.840 -0.027 0.000 0.813 235 L CB 0.103 42.155 42.059 -0.011 0.000 1.118 235 L HN 0.404 nan 8.230 nan 0.000 0.471 236 E N 0.206 120.406 120.200 0.000 0.000 2.398 236 E HA 0.047 4.407 4.350 0.015 0.000 0.263 236 E C 0.995 177.603 176.600 0.013 0.000 1.046 236 E CA 0.702 57.107 56.400 0.008 0.000 0.908 236 E CB 1.236 30.945 29.700 0.014 0.000 0.963 236 E HN 0.633 nan 8.360 nan 0.000 0.431 237 E N 3.545 123.758 120.200 0.021 0.000 2.118 237 E HA -0.289 4.071 4.350 0.015 0.000 0.195 237 E C 1.422 178.040 176.600 0.029 0.000 0.992 237 E CA 2.146 58.568 56.400 0.035 0.000 0.804 237 E CB -0.832 28.891 29.700 0.038 0.000 0.741 237 E HN 0.704 nan 8.360 nan 0.000 0.458 238 N N -0.474 118.239 118.700 0.022 0.000 2.188 238 N HA -0.142 4.607 4.740 0.015 0.000 0.184 238 N C 2.099 177.619 175.510 0.016 0.000 1.018 238 N CA 1.108 54.169 53.050 0.018 0.000 0.858 238 N CB -0.076 38.421 38.487 0.017 0.000 0.989 238 N HN 0.530 nan 8.380 nan 0.000 0.426 239 E N 0.266 120.475 120.200 0.015 0.000 2.051 239 E HA -0.126 4.233 4.350 0.015 0.000 0.192 239 E C 1.821 178.421 176.600 0.000 0.000 0.991 239 E CA 1.181 57.590 56.400 0.015 0.000 0.799 239 E CB 0.006 29.715 29.700 0.015 0.000 0.748 239 E HN 0.320 nan 8.360 nan 0.000 0.449 240 T N 1.175 115.718 114.554 -0.018 0.000 2.708 240 T HA -0.152 4.207 4.350 0.015 0.000 0.266 240 T C 1.769 176.445 174.700 -0.041 0.000 1.037 240 T CA 1.263 63.322 62.100 -0.068 0.000 1.146 240 T CB -0.122 68.713 68.868 -0.054 0.000 0.865 240 T HN 0.084 nan 8.240 nan 0.000 0.435 241 K N 0.938 121.339 120.400 0.002 0.000 2.063 241 K HA -0.067 4.263 4.320 0.015 0.000 0.208 241 K C 2.746 179.341 176.600 -0.009 0.000 1.048 241 K CA 1.463 57.756 56.287 0.010 0.000 0.928 241 K CB -0.183 32.329 32.500 0.020 0.000 0.713 241 K HN 0.147 nan 8.250 nan 0.000 0.442 242 S N 0.528 116.229 115.700 0.001 0.000 2.382 242 S HA -0.099 4.380 4.470 0.015 0.000 0.228 242 S C 1.793 176.429 174.600 0.061 0.000 1.027 242 S CA 1.081 59.286 58.200 0.008 0.000 0.991 242 S CB -0.104 63.124 63.200 0.047 0.000 0.823 242 S HN 0.282 nan 8.310 nan 0.000 0.469 243 R N 0.687 121.229 120.500 0.070 0.000 2.075 243 R HA 0.083 4.433 4.340 0.015 0.000 0.232 243 R C 2.227 178.563 176.300 0.061 0.000 1.126 243 R CA 0.922 57.086 56.100 0.107 0.000 0.963 243 R CB -0.564 29.742 30.300 0.010 0.000 0.858 243 R HN 0.344 nan 8.270 nan 0.000 0.435 244 L N 1.024 122.239 121.223 -0.012 0.000 2.127 244 L HA -0.195 4.155 4.340 0.015 0.000 0.211 244 L C 2.211 179.066 176.870 -0.024 0.000 1.089 244 L CA 1.348 56.176 54.840 -0.020 0.000 0.757 244 L CB -0.381 41.674 42.059 -0.007 0.000 0.899 244 L HN 0.269 nan 8.230 nan 0.000 0.434 245 E N -0.712 119.439 120.200 -0.082 0.000 2.097 245 E HA -0.255 4.104 4.350 0.015 0.000 0.196 245 E C 2.082 178.538 176.600 -0.239 0.000 1.000 245 E CA 1.679 57.968 56.400 -0.184 0.000 0.804 245 E CB -0.162 29.351 29.700 -0.312 0.000 0.740 245 E HN 0.493 nan 8.360 nan 0.000 0.454 246 Y N 0.473 120.711 120.300 -0.103 0.000 2.163 246 Y HA -0.141 4.418 4.550 0.016 0.000 0.288 246 Y C 2.196 177.986 175.900 -0.183 0.000 1.136 246 Y CA 0.895 58.891 58.100 -0.173 0.000 1.147 246 Y CB -0.320 37.986 38.460 -0.257 0.000 0.987 246 Y HN -0.013 nan 8.280 nan 0.000 0.509 247 L N -0.855 120.366 121.223 -0.004 0.000 2.072 247 L HA -0.163 4.186 4.340 0.015 0.000 0.205 247 L C 2.199 179.089 176.870 0.032 0.000 1.079 247 L CA 1.087 55.908 54.840 -0.031 0.000 0.752 247 L CB -0.622 41.418 42.059 -0.032 0.000 0.906 247 L HN 0.194 nan 8.230 nan 0.000 0.436 248 I N -0.302 120.302 120.570 0.056 0.000 2.208 248 I HA -0.299 3.880 4.170 0.015 0.000 0.245 248 I C 2.837 179.036 176.117 0.138 0.000 1.097 248 I CA 1.326 62.724 61.300 0.163 0.000 1.363 248 I CB -0.293 37.833 38.000 0.210 0.000 1.051 248 I HN 0.193 nan 8.210 nan 0.000 0.413 249 R N 0.397 120.929 120.500 0.053 0.000 2.105 249 R HA -0.154 4.195 4.340 0.015 0.000 0.239 249 R C 2.298 178.618 176.300 0.033 0.000 1.135 249 R CA 1.287 57.402 56.100 0.026 0.000 0.967 249 R CB -0.338 29.950 30.300 -0.020 0.000 0.861 249 R HN 0.379 nan 8.270 nan 0.000 0.442 250 L N 0.421 121.662 121.223 0.030 0.000 2.093 250 L HA -0.176 4.173 4.340 0.015 0.000 0.208 250 L C 2.407 179.324 176.870 0.078 0.000 1.085 250 L CA 1.020 55.882 54.840 0.037 0.000 0.755 250 L CB -0.553 41.521 42.059 0.024 0.000 0.904 250 L HN 0.311 nan 8.230 nan 0.000 0.435 251 N N 0.219 119.003 118.700 0.142 0.000 2.084 251 N HA -0.189 4.560 4.740 0.015 0.000 0.190 251 N C 1.963 177.586 175.510 0.189 0.000 1.030 251 N CA 0.960 54.154 53.050 0.240 0.000 0.849 251 N CB 0.126 38.828 38.487 0.359 0.000 1.012 251 N HN 0.212 nan 8.380 nan 0.000 0.423 252 R N 1.182 121.766 120.500 0.140 0.000 2.140 252 R HA -0.150 4.199 4.340 0.015 0.000 0.250 252 R C 1.452 177.751 176.300 -0.003 0.000 1.150 252 R CA 1.294 57.430 56.100 0.059 0.000 0.966 252 R CB -0.572 29.750 30.300 0.035 0.000 0.869 252 R HN 0.384 nan 8.270 nan 0.000 0.445 253 K N -0.464 119.928 120.400 -0.013 0.000 2.458 253 K HA 0.113 4.442 4.320 0.015 0.000 0.194 253 K C 0.729 177.246 176.600 -0.139 0.000 1.024 253 K CA 0.512 56.765 56.287 -0.057 0.000 1.108 253 K CB 0.384 32.865 32.500 -0.031 0.000 0.846 253 K HN 0.408 nan 8.250 nan 0.000 0.518 254 G N 2.052 110.725 108.800 -0.211 0.000 2.160 254 G HA2 -0.216 3.753 3.960 0.015 0.000 0.244 254 G HA3 -0.216 3.753 3.960 0.015 0.000 0.244 254 G C -0.517 174.132 174.900 -0.419 0.000 1.022 254 G CA -0.194 44.536 45.100 -0.617 0.000 0.741 254 G HN 0.061 nan 8.290 nan 0.000 0.508 255 K N 0.658 121.030 120.400 -0.046 0.000 2.234 255 K HA 0.524 4.853 4.320 0.015 0.000 0.277 255 K C 0.617 177.372 176.600 0.258 0.000 1.038 255 K CA -0.994 55.315 56.287 0.037 0.000 0.888 255 K CB 0.593 33.082 32.500 -0.018 0.000 1.091 255 K HN 0.399 nan 8.250 nan 0.000 0.467 256 F N 1.641 121.853 119.950 0.437 0.000 2.450 256 F HA 0.436 4.972 4.527 0.014 0.000 0.339 256 F C 0.099 176.000 175.800 0.169 0.000 1.146 256 F CA -0.946 57.244 58.000 0.316 0.000 1.267 256 F CB 0.327 39.472 39.000 0.242 0.000 1.178 256 F HN 0.157 nan 8.300 nan 0.000 0.585 257 I N 4.599 125.358 120.570 0.316 0.000 2.382 257 I HA 0.317 4.496 4.170 0.015 0.000 0.286 257 I C -0.558 175.623 176.117 0.106 0.000 1.002 257 I CA -0.831 60.568 61.300 0.165 0.000 1.135 257 I CB 1.257 39.317 38.000 0.100 0.000 1.288 257 I HN 0.668 nan 8.210 nan 0.000 0.448 258 L N 4.689 125.899 121.223 -0.023 0.000 2.289 258 L HA 0.441 4.790 4.340 0.015 0.000 0.285 258 L C 0.478 177.356 176.870 0.013 0.000 1.049 258 L CA -0.263 54.374 54.840 -0.338 0.000 0.804 258 L CB 1.628 43.048 42.059 -1.066 0.000 1.195 258 L HN 0.571 nan 8.230 nan 0.000 0.428 259 S N 2.812 118.710 115.700 0.330 0.000 2.473 259 S HA 0.633 5.112 4.470 0.015 0.000 0.307 259 S C -1.042 174.029 174.600 0.785 0.000 1.094 259 S CA -0.558 57.941 58.200 0.498 0.000 1.070 259 S CB 1.801 65.269 63.200 0.447 0.000 1.019 259 S HN 0.383 nan 8.310 nan 0.000 0.480 260 V N 4.548 124.812 119.914 0.584 0.000 2.525 260 V HA 0.593 4.722 4.120 0.015 0.000 0.299 260 V C -1.765 174.332 176.094 0.006 0.000 1.034 260 V CA -0.554 61.945 62.300 0.331 0.000 0.863 260 V CB 1.840 33.838 31.823 0.291 0.000 0.999 260 V HN 0.936 nan 8.190 nan 0.000 0.423 261 D N 4.681 124.911 120.400 -0.284 0.000 2.350 261 D HA 0.414 5.064 4.640 0.015 0.000 0.245 261 D C -0.829 175.168 176.300 -0.506 0.000 1.036 261 D CA 0.090 53.846 54.000 -0.408 0.000 0.848 261 D CB 1.636 42.071 40.800 -0.610 0.000 1.307 261 D HN 0.577 nan 8.370 nan 0.000 0.469 262 Y N 0.988 121.237 120.300 -0.086 0.000 2.903 262 Y HA 0.131 4.690 4.550 0.016 0.000 0.387 262 Y C 1.641 177.467 175.900 -0.124 0.000 1.189 262 Y CA -0.449 57.608 58.100 -0.073 0.000 1.856 262 Y CB -0.089 38.381 38.460 0.017 0.000 1.917 262 Y HN 0.223 nan 8.280 nan 0.000 0.448 263 V N -3.544 116.271 119.914 -0.165 0.000 3.608 263 V HA 0.078 4.207 4.120 0.015 0.000 0.269 263 V C 0.314 176.305 176.094 -0.171 0.000 1.245 263 V CA 0.175 62.339 62.300 -0.227 0.000 1.138 263 V CB 0.226 31.776 31.823 -0.456 0.000 0.841 263 V HN 0.279 nan 8.190 nan 0.000 0.451 264 D N 2.650 122.973 120.400 -0.129 0.000 2.380 264 D HA 0.155 4.805 4.640 0.015 0.000 0.230 264 D C 0.725 176.988 176.300 -0.062 0.000 1.154 264 D CA -0.069 53.868 54.000 -0.106 0.000 0.859 264 D CB 1.306 42.036 40.800 -0.117 0.000 1.045 264 D HN 0.555 nan 8.370 nan 0.000 0.495 265 D N 2.600 122.965 120.400 -0.058 0.000 2.349 265 D HA 0.110 4.759 4.640 0.015 0.000 0.224 265 D C 1.481 177.762 176.300 -0.031 0.000 1.029 265 D CA 0.502 54.480 54.000 -0.036 0.000 0.879 265 D CB -0.094 40.688 40.800 -0.030 0.000 0.906 265 D HN 0.540 nan 8.370 nan 0.000 0.528 266 G N -0.275 108.502 108.800 -0.039 0.000 2.175 266 G HA2 -0.269 3.700 3.960 0.015 0.000 0.244 266 G HA3 -0.269 3.700 3.960 0.015 0.000 0.244 266 G C 0.411 175.295 174.900 -0.027 0.000 0.982 266 G CA 0.427 45.508 45.100 -0.031 0.000 0.641 266 G HN 0.875 nan 8.290 nan 0.000 0.527 267 S N -0.025 115.658 115.700 -0.027 0.000 2.713 267 S HA 0.571 5.051 4.470 0.015 0.000 0.283 267 S C 0.441 175.027 174.600 -0.023 0.000 1.161 267 S CA 0.383 58.572 58.200 -0.019 0.000 0.999 267 S CB 1.775 64.968 63.200 -0.012 0.000 1.039 267 S HN 0.584 nan 8.310 nan 0.000 0.548 268 D N 0.189 120.581 120.400 -0.012 0.000 2.722 268 D HA 0.160 4.810 4.640 0.015 0.000 0.239 268 D C 0.522 176.829 176.300 0.012 0.000 1.249 268 D CA -0.458 53.536 54.000 -0.009 0.000 0.830 268 D CB -0.655 40.143 40.800 -0.003 0.000 1.025 268 D HN 0.476 nan 8.370 nan 0.000 0.486 269 S N -1.176 114.531 115.700 0.012 0.000 2.603 269 S HA 0.228 4.707 4.470 0.015 0.000 0.268 269 S C 0.869 175.509 174.600 0.067 0.000 1.317 269 S CA -0.854 57.377 58.200 0.051 0.000 1.012 269 S CB 0.814 64.040 63.200 0.043 0.000 0.926 269 S HN 0.141 nan 8.310 nan 0.000 0.539 270 F N 1.144 121.087 119.950 -0.011 0.000 2.146 270 F HA -0.028 4.507 4.527 0.012 0.000 0.298 270 F C 2.494 178.289 175.800 -0.007 0.000 1.096 270 F CA 2.051 60.046 58.000 -0.009 0.000 1.275 270 F CB -0.349 38.650 39.000 -0.003 0.000 1.008 270 F HN 0.936 nan 8.300 nan 0.000 0.480 271 E N 0.114 120.361 120.200 0.079 0.000 2.051 271 E HA -0.313 4.046 4.350 0.015 0.000 0.192 271 E C 1.982 178.520 176.600 -0.103 0.000 0.991 271 E CA 1.589 57.992 56.400 0.006 0.000 0.799 271 E CB -0.442 29.304 29.700 0.077 0.000 0.748 271 E HN 0.467 nan 8.360 nan 0.000 0.449 272 N N 0.278 118.928 118.700 -0.083 0.000 2.106 272 N HA -0.134 4.615 4.740 0.015 0.000 0.188 272 N C 1.861 177.274 175.510 -0.162 0.000 1.029 272 N CA 1.435 54.419 53.050 -0.110 0.000 0.848 272 N CB -0.111 38.332 38.487 -0.074 0.000 1.007 272 N HN 0.162 nan 8.380 nan 0.000 0.423 273 I N 0.150 120.609 120.570 -0.185 0.000 2.315 273 I HA -0.106 4.073 4.170 0.015 0.000 0.248 273 I C 1.900 177.851 176.117 -0.277 0.000 1.117 273 I CA 0.915 62.090 61.300 -0.209 0.000 1.404 273 I CB -1.276 36.617 38.000 -0.178 0.000 1.071 273 I HN 0.137 nan 8.210 nan 0.000 0.419 274 S N 0.433 115.879 115.700 -0.425 0.000 2.406 274 S HA -0.139 4.340 4.470 0.015 0.000 0.228 274 S C 2.075 176.549 174.600 -0.209 0.000 1.020 274 S CA 0.841 58.790 58.200 -0.418 0.000 0.965 274 S CB -0.253 62.514 63.200 -0.723 0.000 0.798 274 S HN 0.405 nan 8.310 nan 0.000 0.488 275 R N 1.197 121.583 120.500 -0.191 0.000 2.081 275 R HA 0.002 4.352 4.340 0.015 0.000 0.235 275 R C 2.062 178.259 176.300 -0.172 0.000 1.131 275 R CA 1.243 57.236 56.100 -0.179 0.000 0.960 275 R CB -0.385 29.753 30.300 -0.271 0.000 0.856 275 R HN 0.349 nan 8.270 nan 0.000 0.436 276 I N 0.937 121.420 120.570 -0.145 0.000 2.179 276 I HA -0.322 3.858 4.170 0.015 0.000 0.242 276 I C 2.184 178.314 176.117 0.022 0.000 1.088 276 I CA 1.318 62.594 61.300 -0.041 0.000 1.357 276 I CB -0.208 37.719 38.000 -0.123 0.000 1.051 276 I HN 0.237 nan 8.210 nan 0.000 0.409 277 L N 0.104 121.280 121.223 -0.078 0.000 2.046 277 L HA -0.246 4.104 4.340 0.015 0.000 0.208 277 L C 2.228 179.114 176.870 0.027 0.000 1.077 277 L CA 1.584 56.390 54.840 -0.057 0.000 0.747 277 L CB -0.689 41.309 42.059 -0.101 0.000 0.896 277 L HN 0.295 nan 8.230 nan 0.000 0.432 278 D N -0.614 119.810 120.400 0.040 0.000 2.097 278 D HA -0.284 4.366 4.640 0.015 0.000 0.195 278 D C 2.114 178.493 176.300 0.132 0.000 0.989 278 D CA 1.177 55.231 54.000 0.090 0.000 0.827 278 D CB -0.122 40.774 40.800 0.160 0.000 0.966 278 D HN 0.291 nan 8.370 nan 0.000 0.456 279 Y N -0.151 120.220 120.300 0.120 0.000 2.128 279 Y HA -0.294 4.266 4.550 0.017 0.000 0.284 279 Y C 1.849 177.784 175.900 0.058 0.000 1.154 279 Y CA 1.734 59.917 58.100 0.140 0.000 1.149 279 Y CB -0.900 37.646 38.460 0.142 0.000 0.976 279 Y HN 0.059 nan 8.280 nan 0.000 0.505 280 Y N 1.202 121.292 120.300 -0.349 0.000 2.128 280 Y HA -0.241 4.316 4.550 0.013 0.000 0.284 280 Y C 2.553 178.270 175.900 -0.304 0.000 1.154 280 Y CA 2.100 59.975 58.100 -0.376 0.000 1.149 280 Y CB -0.740 37.626 38.460 -0.158 0.000 0.976 280 Y HN 0.284 nan 8.280 nan 0.000 0.505 281 E N -0.099 120.070 120.200 -0.052 0.000 2.033 281 E HA -0.281 4.078 4.350 0.015 0.000 0.199 281 E C 2.159 178.629 176.600 -0.217 0.000 1.011 281 E CA 1.850 58.195 56.400 -0.092 0.000 0.815 281 E CB -0.195 29.478 29.700 -0.046 0.000 0.755 281 E HN 0.436 nan 8.360 nan 0.000 0.451 282 K N 0.318 120.497 120.400 -0.367 0.000 2.032 282 K HA -0.170 4.159 4.320 0.015 0.000 0.209 282 K C 2.199 178.373 176.600 -0.711 0.000 1.048 282 K CA 1.156 57.054 56.287 -0.649 0.000 0.927 282 K CB -0.212 31.593 32.500 -1.157 0.000 0.712 282 K HN 0.080 nan 8.250 nan 0.000 0.441 283 A N 1.927 124.325 122.820 -0.703 0.000 1.865 283 A HA -0.248 4.081 4.320 0.015 0.000 0.217 283 A C 1.973 179.410 177.584 -0.244 0.000 1.191 283 A CA 1.910 53.778 52.037 -0.281 0.000 0.623 283 A CB -0.428 18.336 19.000 -0.394 0.000 0.826 283 A HN 0.201 nan 8.150 nan 0.000 0.444 284 K N -0.424 119.817 120.400 -0.265 0.000 2.097 284 K HA -0.159 4.171 4.320 0.015 0.000 0.206 284 K C 2.147 178.632 176.600 -0.192 0.000 1.049 284 K CA 1.608 57.778 56.287 -0.195 0.000 0.933 284 K CB -0.190 32.242 32.500 -0.113 0.000 0.717 284 K HN 0.699 nan 8.250 nan 0.000 0.442 285 R N 0.294 120.715 120.500 -0.132 0.000 2.307 285 R HA 0.041 4.390 4.340 0.015 0.000 0.199 285 R C 0.598 176.833 176.300 -0.108 0.000 1.000 285 R CA 0.984 57.088 56.100 0.007 0.000 1.023 285 R CB -0.047 30.290 30.300 0.061 0.000 0.908 285 R HN 0.077 nan 8.270 nan 0.000 0.473 286 N N 0.674 119.132 118.700 -0.404 0.000 2.238 286 N HA 0.086 4.835 4.740 0.015 0.000 0.222 286 N C 0.172 174.883 175.510 -1.332 0.000 1.133 286 N CA 0.703 53.319 53.050 -0.723 0.000 0.854 286 N CB 1.444 39.839 38.487 -0.154 0.000 1.041 286 N HN 0.512 nan 8.380 nan 0.000 0.510 287 G N 0.878 108.754 108.800 -1.539 0.000 2.160 287 G HA2 -0.280 3.690 3.960 0.015 0.000 0.251 287 G HA3 -0.280 3.690 3.960 0.015 0.000 0.251 287 G C 0.042 174.742 174.900 -0.333 0.000 1.008 287 G CA 0.090 44.601 45.100 -0.983 0.000 0.724 287 G HN 0.394 nan 8.290 nan 0.000 0.514 288 C N 0.232 119.381 119.300 -0.251 0.000 2.355 288 C HA 0.684 5.153 4.460 0.015 0.000 0.332 288 C C 0.843 175.810 174.990 -0.038 0.000 1.255 288 C CA -1.063 57.921 59.018 -0.056 0.000 1.792 288 C CB 0.797 28.561 27.740 0.041 0.000 2.300 288 C HN 0.426 nan 8.230 nan 0.000 0.515 289 I N 6.206 126.801 120.570 0.042 0.000 2.322 289 I HA 0.245 4.425 4.170 0.015 0.000 0.292 289 I C -1.893 174.370 176.117 0.243 0.000 1.060 289 I CA -1.177 60.180 61.300 0.094 0.000 1.309 289 I CB 0.692 38.776 38.000 0.139 0.000 1.415 289 I HN 0.430 nan 8.210 nan 0.000 0.492 290 P HA 0.166 nan 4.420 nan 0.000 0.284 290 P C -1.522 175.899 177.300 0.201 0.000 1.258 290 P CA -0.376 62.709 63.100 -0.025 0.000 0.824 290 P CB 1.128 32.298 31.700 -0.883 0.000 1.038 291 Y N 1.380 121.810 120.300 0.217 0.000 2.361 291 Y HA 0.572 5.131 4.550 0.015 0.000 0.328 291 Y C -1.325 174.685 175.900 0.182 0.000 1.044 291 Y CA -1.055 57.044 58.100 -0.001 0.000 1.085 291 Y CB 1.500 39.510 38.460 -0.750 0.000 1.194 291 Y HN 0.536 nan 8.280 nan 0.000 0.438 292 A N 5.041 127.708 122.820 -0.256 0.000 2.260 292 A HA 0.825 5.154 4.320 0.015 0.000 0.312 292 A C -0.454 176.701 177.584 -0.715 0.000 1.321 292 A CA 0.103 51.960 52.037 -0.299 0.000 0.928 292 A CB -0.362 18.642 19.000 0.006 0.000 1.158 292 A HN 1.041 nan 8.150 nan 0.000 0.542 293 A N 3.235 125.710 122.820 -0.575 0.000 2.281 293 A HA 0.742 5.072 4.320 0.015 0.000 0.329 293 A C 0.396 177.923 177.584 -0.094 0.000 1.122 293 A CA -0.822 50.996 52.037 -0.364 0.000 0.850 293 A CB 0.503 19.370 19.000 -0.221 0.000 1.207 293 A HN 0.774 nan 8.150 nan 0.000 0.495 294 R N 0.856 121.369 120.500 0.020 0.000 2.643 294 R HA 0.112 4.462 4.340 0.015 0.000 0.270 294 R C 1.312 177.690 176.300 0.130 0.000 1.061 294 R CA 0.709 56.835 56.100 0.044 0.000 1.107 294 R CB 0.582 30.898 30.300 0.026 0.000 0.999 294 R HN 0.899 nan 8.270 nan 0.000 0.460 295 S N 0.086 115.824 115.700 0.063 0.000 2.555 295 S HA -0.125 4.355 4.470 0.015 0.000 0.230 295 S C 0.890 175.491 174.600 0.002 0.000 0.978 295 S CA 0.848 59.084 58.200 0.061 0.000 0.934 295 S CB -0.121 63.092 63.200 0.022 0.000 0.766 295 S HN 0.659 nan 8.310 nan 0.000 0.533 296 D N 1.819 122.213 120.400 -0.009 0.000 2.349 296 D HA 0.008 4.657 4.640 0.015 0.000 0.224 296 D C 1.053 177.305 176.300 -0.080 0.000 1.029 296 D CA 0.075 54.046 54.000 -0.048 0.000 0.879 296 D CB -0.837 39.941 40.800 -0.036 0.000 0.906 296 D HN 0.489 nan 8.370 nan 0.000 0.528 297 L N -1.625 119.535 121.223 -0.106 0.000 4.884 297 L HA -0.274 4.075 4.340 0.015 0.000 0.430 297 L C 1.180 178.032 176.870 -0.029 0.000 1.087 297 L CA 0.898 55.595 54.840 -0.238 0.000 1.033 297 L CB -1.755 40.142 42.059 -0.269 0.000 2.030 297 L HN 0.091 nan 8.230 nan 0.000 0.762 298 E N 0.691 120.891 120.200 -0.001 0.000 2.299 298 E HA 0.135 4.494 4.350 0.015 0.000 0.193 298 E C 1.247 177.826 176.600 -0.035 0.000 0.998 298 E CA 0.435 56.832 56.400 -0.005 0.000 0.851 298 E CB 0.182 29.871 29.700 -0.018 0.000 0.795 298 E HN 0.458 nan 8.360 nan 0.000 0.492 299 L N 1.313 122.528 121.223 -0.013 0.000 3.739 299 L HA -0.267 4.082 4.340 0.015 0.000 0.442 299 L C -0.148 176.664 176.870 -0.097 0.000 1.241 299 L CA 0.674 55.468 54.840 -0.076 0.000 0.819 299 L CB -1.199 40.702 42.059 -0.264 0.000 1.679 299 L HN 0.289 nan 8.230 nan 0.000 0.889 300 D N -1.501 118.870 120.400 -0.049 0.000 2.433 300 D HA 0.111 4.760 4.640 0.015 0.000 0.211 300 D C 0.520 176.803 176.300 -0.028 0.000 1.114 300 D CA 0.423 54.395 54.000 -0.046 0.000 0.837 300 D CB 0.358 41.134 40.800 -0.040 0.000 0.984 300 D HN 0.743 nan 8.370 nan 0.000 0.505 304 V N 4.448 124.459 119.914 0.160 0.000 2.394 304 V HA 0.577 4.706 4.120 0.015 0.000 0.282 304 V C 0.260 176.384 176.094 0.050 0.000 1.031 304 V CA -0.363 62.028 62.300 0.150 0.000 0.881 304 V CB 1.064 32.963 31.823 0.127 0.000 0.982 304 V HN 0.497 nan 8.190 nan 0.000 0.451 305 I N 3.898 124.478 120.570 0.016 0.000 2.420 305 I HA 0.321 4.500 4.170 0.015 0.000 0.282 305 I C 0.403 176.482 176.117 -0.062 0.000 1.019 305 I CA -0.361 60.914 61.300 -0.042 0.000 1.130 305 I CB 1.529 39.475 38.000 -0.089 0.000 1.262 305 I HN 0.620 nan 8.210 nan 0.000 0.454 306 E N 5.155 125.326 120.200 -0.049 0.000 2.608 306 E HA -0.018 4.341 4.350 0.015 0.000 0.259 306 E C 1.276 177.835 176.600 -0.067 0.000 0.951 306 E CA 1.244 57.615 56.400 -0.048 0.000 0.945 306 E CB 0.432 30.111 29.700 -0.035 0.000 0.916 306 E HN 0.951 nan 8.360 nan 0.000 0.477 307 G N 3.816 112.578 108.800 -0.065 0.000 2.189 307 G HA2 -0.277 3.692 3.960 0.015 0.000 0.267 307 G HA3 -0.277 3.692 3.960 0.015 0.000 0.267 307 G C 0.668 175.506 174.900 -0.104 0.000 0.975 307 G CA 0.700 45.758 45.100 -0.070 0.000 0.644 307 G HN 0.613 nan 8.290 nan 0.000 0.537 308 I N -1.650 118.836 120.570 -0.140 0.000 3.814 308 I HA 0.280 4.459 4.170 0.015 0.000 0.264 308 I C 0.774 176.775 176.117 -0.194 0.000 1.145 308 I CA 0.309 61.458 61.300 -0.252 0.000 1.375 308 I CB 0.798 38.568 38.000 -0.384 0.000 1.638 308 I HN 0.166 nan 8.210 nan 0.000 0.432 309 Q N 3.255 122.992 119.800 -0.105 0.000 2.294 309 Q HA 0.377 4.726 4.340 0.015 0.000 0.264 309 Q C -2.638 173.352 176.000 -0.017 0.000 0.992 309 Q CA -1.997 53.831 55.803 0.043 0.000 0.747 309 Q CB 2.470 31.286 28.738 0.130 0.000 1.262 309 Q HN -0.070 nan 8.270 nan 0.000 0.452 310 P HA 0.222 nan 4.420 nan 0.000 0.272 310 P C -2.587 174.648 177.300 -0.108 0.000 1.240 310 P CA -1.131 61.784 63.100 -0.309 0.000 0.791 310 P CB -0.021 31.238 31.700 -0.734 0.000 0.978 311 P HA 0.133 nan 4.420 nan 0.000 0.273 311 P C -1.398 175.887 177.300 -0.026 0.000 1.250 311 P CA -0.453 62.656 63.100 0.015 0.000 0.793 311 P CB 0.642 32.389 31.700 0.079 0.000 1.011 312 E N 0.000 120.189 120.200 -0.018 0.000 2.725 312 E HA 0.000 4.359 4.350 0.015 0.000 0.291 312 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 312 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440