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 1yew_1_G DATA FIRST_RESID 45 DATA SEQUENCE LLDKKWLTFA LAIYTVFYLW VRWYEGVYGW SAGLDSFAPE FETYWMNFLY DATA SEQUENCE TEIVLEIVTA SILWGYLWKT RDRNLAALTP REELRRNFTH LVWLVAYAWA DATA SEQUENCE IYWGASYFTE QDGTWHQTIV RDTDFTPSHI IEFYLSYPIY IITGFAAFIY DATA SEQUENCE AKTRLPFFAX XXXXXXXXXX XXXXXXXXXX XXXXXXHTFW FMEELFVAPL DATA SEQUENCE HYGFVIFGWL ALAVM 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 45 L HA 0.000 nan 4.340 nan 0.000 0.249 45 L C 0.000 176.881 176.870 0.018 0.000 1.165 45 L CA 0.000 54.845 54.840 0.009 0.000 0.813 45 L CB 0.000 42.064 42.059 0.008 0.000 0.961 46 L N 1.267 122.519 121.223 0.047 0.000 3.094 46 L HA -0.010 4.330 4.340 0.000 0.000 0.422 46 L C -1.207 175.739 176.870 0.127 0.000 2.788 46 L CA 1.787 56.694 54.840 0.110 0.000 2.598 46 L CB -0.625 41.494 42.059 0.099 0.000 2.301 46 L HN 0.888 nan 8.230 nan 0.000 0.842 47 D N 0.942 121.304 120.400 -0.064 0.000 2.891 47 D HA 0.380 5.020 4.640 0.000 0.000 0.224 47 D C -0.971 175.248 176.300 -0.135 0.000 1.321 47 D CA -0.166 53.725 54.000 -0.182 0.000 0.929 47 D CB 1.540 41.886 40.800 -0.757 0.000 1.551 47 D HN 0.523 nan 8.370 nan 0.000 0.574 48 K N 1.266 121.633 120.400 -0.055 0.000 2.211 48 K HA 0.468 4.788 4.320 0.000 0.000 0.237 48 K C 0.215 176.839 176.600 0.040 0.000 1.002 48 K CA -1.025 55.252 56.287 -0.017 0.000 0.885 48 K CB 1.581 34.073 32.500 -0.014 0.000 1.136 48 K HN 0.244 nan 8.250 nan 0.000 0.448 49 K N 0.630 121.060 120.400 0.050 0.000 2.408 49 K HA 0.011 4.331 4.320 0.000 0.000 0.231 49 K C -0.399 176.311 176.600 0.183 0.000 1.261 49 K CA -0.315 56.025 56.287 0.088 0.000 1.193 49 K CB -0.258 32.272 32.500 0.051 0.000 1.431 49 K HN 0.667 nan 8.250 nan 0.000 0.243 50 W N 2.569 123.855 121.300 -0.024 0.000 2.704 50 W HA 0.055 4.715 4.660 0.000 0.000 0.266 50 W C 1.391 177.923 176.519 0.021 0.000 1.266 50 W CA -0.253 57.074 57.345 -0.031 0.000 1.377 50 W CB 0.255 29.657 29.460 -0.096 0.000 1.082 50 W HN 0.456 nan 8.180 nan 0.000 0.608 51 L N 0.518 121.865 121.223 0.206 0.000 2.187 51 L HA -0.151 4.189 4.340 0.000 0.000 0.213 51 L C 1.500 178.407 176.870 0.062 0.000 1.100 51 L CA 2.403 57.301 54.840 0.097 0.000 0.765 51 L CB -1.449 40.645 42.059 0.059 0.000 0.904 51 L HN -0.129 nan 8.230 nan 0.000 0.437 52 T N 0.282 114.884 114.554 0.080 0.000 2.737 52 T HA -0.187 4.163 4.350 0.000 0.000 0.265 52 T C 1.533 176.274 174.700 0.068 0.000 1.038 52 T CA 1.671 63.804 62.100 0.056 0.000 1.144 52 T CB -0.481 68.424 68.868 0.061 0.000 0.866 52 T HN 0.467 nan 8.240 nan 0.000 0.434 53 F N 2.455 122.365 119.950 -0.068 0.000 2.011 53 F HA -0.158 4.370 4.527 0.000 0.000 0.296 53 F C 2.546 178.283 175.800 -0.106 0.000 1.144 53 F CA 1.566 59.489 58.000 -0.129 0.000 1.185 53 F CB -0.829 38.010 39.000 -0.268 0.000 0.961 53 F HN 0.152 nan 8.300 nan 0.000 0.485 54 A N 0.554 123.452 122.820 0.131 0.000 2.009 54 A HA -0.230 4.090 4.320 0.000 0.000 0.222 54 A C 2.325 180.032 177.584 0.205 0.000 1.175 54 A CA 2.199 54.303 52.037 0.112 0.000 0.651 54 A CB -1.207 17.820 19.000 0.045 0.000 0.815 54 A HN 0.596 nan 8.150 nan 0.000 0.459 55 L N -1.803 119.467 121.223 0.078 0.000 2.084 55 L HA -0.049 4.291 4.340 0.000 0.000 0.202 55 L C 3.125 180.114 176.870 0.197 0.000 1.074 55 L CA 1.005 55.866 54.840 0.036 0.000 0.757 55 L CB -0.675 41.280 42.059 -0.174 0.000 0.918 55 L HN 0.435 nan 8.230 nan 0.000 0.444 56 A N 0.133 122.979 122.820 0.044 0.000 1.902 56 A HA -0.243 4.077 4.320 0.000 0.000 0.217 56 A C 2.147 179.703 177.584 -0.045 0.000 1.181 56 A CA 1.490 53.547 52.037 0.032 0.000 0.623 56 A CB -0.650 18.325 19.000 -0.041 0.000 0.818 56 A HN 0.333 nan 8.150 nan 0.000 0.443 57 I N -1.109 119.262 120.570 -0.331 0.000 2.185 57 I HA -0.305 3.865 4.170 0.000 0.000 0.246 57 I C 2.180 178.069 176.117 -0.379 0.000 1.088 57 I CA 1.752 62.681 61.300 -0.619 0.000 1.347 57 I CB -0.438 36.819 38.000 -1.238 0.000 1.041 57 I HN 0.462 nan 8.210 nan 0.000 0.415 58 Y N 0.052 120.312 120.300 -0.068 0.000 2.206 58 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 58 Y C 2.648 178.482 175.900 -0.109 0.000 1.123 58 Y CA 1.727 59.742 58.100 -0.142 0.000 1.142 58 Y CB -1.401 37.086 38.460 0.044 0.000 1.006 58 Y HN 0.076 nan 8.280 nan 0.000 0.518 59 T N 0.248 115.041 114.554 0.398 0.000 2.665 59 T HA -0.213 4.137 4.350 0.000 0.000 0.268 59 T C 2.018 176.818 174.700 0.168 0.000 1.035 59 T CA 2.023 64.350 62.100 0.378 0.000 1.151 59 T CB -0.886 68.334 68.868 0.587 0.000 0.862 59 T HN 0.229 nan 8.240 nan 0.000 0.438 60 V N 0.595 120.575 119.914 0.109 0.000 2.244 60 V HA -0.093 4.027 4.120 0.000 0.000 0.244 60 V C 2.044 178.190 176.094 0.087 0.000 1.042 60 V CA 1.627 63.973 62.300 0.077 0.000 1.006 60 V CB -1.375 30.458 31.823 0.018 0.000 0.641 60 V HN 0.357 nan 8.190 nan 0.000 0.446 61 F N 0.828 120.700 119.950 -0.131 0.000 2.087 61 F HA -0.266 4.261 4.527 0.000 0.000 0.299 61 F C 2.344 178.158 175.800 0.024 0.000 1.100 61 F CA 1.966 59.874 58.000 -0.154 0.000 1.226 61 F CB -0.522 38.227 39.000 -0.418 0.000 0.983 61 F HN 0.110 nan 8.300 nan 0.000 0.479 62 Y N -1.275 119.009 120.300 -0.026 0.000 2.314 62 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 62 Y C 2.121 177.964 175.900 -0.095 0.000 1.129 62 Y CA 0.004 57.992 58.100 -0.187 0.000 1.201 62 Y CB -0.152 37.868 38.460 -0.734 0.000 0.999 62 Y HN 0.065 nan 8.280 nan 0.000 0.541 63 L N -1.130 120.152 121.223 0.099 0.000 2.217 63 L HA -0.192 4.148 4.340 0.000 0.000 0.211 63 L C 2.002 179.003 176.870 0.220 0.000 1.107 63 L CA 1.323 56.256 54.840 0.156 0.000 0.783 63 L CB -1.231 40.924 42.059 0.159 0.000 0.919 63 L HN 0.443 nan 8.230 nan 0.000 0.442 64 W N -0.458 120.863 121.300 0.035 0.000 2.355 64 W HA -0.185 4.475 4.660 0.000 0.000 0.309 64 W C 2.235 178.887 176.519 0.222 0.000 1.206 64 W CA 1.817 59.227 57.345 0.109 0.000 1.284 64 W CB -0.251 29.173 29.460 -0.060 0.000 1.145 64 W HN -0.088 nan 8.180 nan 0.000 0.502 65 V N 1.555 121.474 119.914 0.008 0.000 2.255 65 V HA -0.339 3.781 4.120 0.000 0.000 0.247 65 V C 2.475 178.537 176.094 -0.053 0.000 1.051 65 V CA 2.497 64.692 62.300 -0.175 0.000 1.018 65 V CB -1.274 30.577 31.823 0.048 0.000 0.641 65 V HN 0.203 nan 8.190 nan 0.000 0.445 66 R N -0.304 120.284 120.500 0.147 0.000 2.103 66 R HA -0.258 4.082 4.340 0.000 0.000 0.242 66 R C 2.001 178.345 176.300 0.074 0.000 1.142 66 R CA 2.406 58.615 56.100 0.181 0.000 0.960 66 R CB -0.868 29.583 30.300 0.252 0.000 0.858 66 R HN 0.655 nan 8.270 nan 0.000 0.439 67 W N 0.154 121.398 121.300 -0.092 0.000 2.332 67 W HA -0.305 4.355 4.660 0.000 0.000 0.321 67 W C 1.929 178.293 176.519 -0.257 0.000 1.219 67 W CA 2.023 59.274 57.345 -0.156 0.000 1.277 67 W CB -1.229 28.128 29.460 -0.172 0.000 1.161 67 W HN 0.238 nan 8.180 nan 0.000 0.476 68 Y N 2.036 121.775 120.300 -0.935 0.000 2.114 68 Y HA -0.355 4.195 4.550 0.000 0.000 0.282 68 Y C 2.672 178.060 175.900 -0.854 0.000 1.165 68 Y CA 3.314 60.564 58.100 -1.417 0.000 1.148 68 Y CB -0.770 36.890 38.460 -1.334 0.000 0.972 68 Y HN 0.387 nan 8.280 nan 0.000 0.504 69 E N -1.233 118.721 120.200 -0.410 0.000 2.216 69 E HA -0.022 4.328 4.350 0.000 0.000 0.192 69 E C 2.389 178.853 176.600 -0.226 0.000 0.988 69 E CA 0.871 57.185 56.400 -0.143 0.000 0.834 69 E CB -0.776 28.928 29.700 0.008 0.000 0.772 69 E HN 0.475 nan 8.360 nan 0.000 0.479 70 G N 1.468 110.121 108.800 -0.245 0.000 2.440 70 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 70 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 70 G C 1.649 176.451 174.900 -0.162 0.000 1.154 70 G CA 0.926 45.961 45.100 -0.108 0.000 0.767 70 G HN 0.259 nan 8.290 nan 0.000 0.552 71 V N -0.982 118.603 119.914 -0.549 0.000 2.951 71 V HA 0.143 4.263 4.120 0.000 0.000 0.255 71 V C 1.784 177.499 176.094 -0.632 0.000 1.088 71 V CA 0.997 62.898 62.300 -0.665 0.000 1.109 71 V CB -0.245 30.969 31.823 -1.014 0.000 0.724 71 V HN 0.453 nan 8.190 nan 0.000 0.471 72 Y N -0.317 119.768 120.300 -0.358 0.000 2.444 72 Y HA 0.411 4.961 4.550 0.000 0.000 0.252 72 Y C 2.274 178.231 175.900 0.096 0.000 1.091 72 Y CA -0.115 57.837 58.100 -0.246 0.000 1.276 72 Y CB -0.700 37.375 38.460 -0.642 0.000 1.170 72 Y HN 0.171 nan 8.280 nan 0.000 0.517 73 G N 0.270 109.145 108.800 0.124 0.000 2.476 73 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 73 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 73 G C 0.503 175.347 174.900 -0.093 0.000 1.164 73 G CA 0.274 45.261 45.100 -0.188 0.000 0.768 73 G HN 0.186 nan 8.290 nan 0.000 0.560 74 W N 0.569 121.916 121.300 0.078 0.000 2.390 74 W HA 0.510 5.170 4.660 0.000 0.000 0.312 74 W C 0.094 176.640 176.519 0.045 0.000 1.123 74 W CA -0.364 57.029 57.345 0.080 0.000 1.202 74 W CB 0.629 30.117 29.460 0.048 0.000 1.251 74 W HN 0.195 nan 8.180 nan 0.000 0.511 75 S N 1.395 117.233 115.700 0.230 0.000 3.530 75 S HA 0.086 4.556 4.470 0.000 0.000 0.618 75 S C 0.370 175.018 174.600 0.080 0.000 0.591 75 S CA 0.675 58.947 58.200 0.120 0.000 1.420 75 S CB -1.469 61.785 63.200 0.090 0.000 0.954 75 S HN 1.492 nan 8.310 nan 0.000 0.956 76 A N 2.133 125.001 122.820 0.080 0.000 1.708 76 A HA 0.002 4.322 4.320 0.000 0.000 0.204 76 A C 1.571 179.401 177.584 0.410 0.000 0.603 76 A CA 0.678 52.798 52.037 0.139 0.000 1.269 76 A CB -1.667 17.263 19.000 -0.116 0.000 1.398 76 A HN 2.273 nan 8.150 nan 0.000 0.707 77 G N -0.354 108.681 108.800 0.390 0.000 3.124 77 G HA2 0.411 4.371 3.960 0.000 0.000 0.212 77 G HA3 0.411 4.371 3.960 0.000 0.000 0.212 77 G C 1.081 175.982 174.900 0.003 0.000 1.181 77 G CA 0.927 46.109 45.100 0.138 0.000 0.803 77 G HN 0.594 nan 8.290 nan 0.000 0.529 78 L N -0.801 120.428 121.223 0.011 0.000 2.116 78 L HA 0.245 4.585 4.340 0.000 0.000 0.200 78 L C 0.594 177.381 176.870 -0.137 0.000 1.084 78 L CA 0.385 55.181 54.840 -0.072 0.000 0.766 78 L CB 0.053 42.089 42.059 -0.038 0.000 0.930 78 L HN 0.009 nan 8.230 nan 0.000 0.453 79 D N -0.654 119.684 120.400 -0.104 0.000 2.373 79 D HA 0.085 4.725 4.640 0.000 0.000 0.227 79 D C 1.121 177.227 176.300 -0.324 0.000 1.091 79 D CA 0.041 53.956 54.000 -0.142 0.000 0.840 79 D CB 1.244 42.034 40.800 -0.017 0.000 1.060 79 D HN 0.071 nan 8.370 nan 0.000 0.502 80 S N 2.919 118.204 115.700 -0.691 0.000 2.399 80 S HA -0.180 4.290 4.470 0.000 0.000 0.231 80 S C 1.658 175.912 174.600 -0.575 0.000 1.022 80 S CA 0.587 57.979 58.200 -1.347 0.000 0.983 80 S CB -0.420 61.983 63.200 -1.329 0.000 0.803 80 S HN 0.465 nan 8.310 nan 0.000 0.480 81 F N 2.688 122.530 119.950 -0.180 0.000 2.699 81 F HA 0.424 4.951 4.527 0.000 0.000 0.298 81 F C 1.524 177.342 175.800 0.030 0.000 1.154 81 F CA -0.060 57.920 58.000 -0.033 0.000 1.457 81 F CB -0.665 38.316 39.000 -0.031 0.000 1.106 81 F HN 0.283 nan 8.300 nan 0.000 0.585 82 A N 0.204 123.126 122.820 0.170 0.000 2.316 82 A HA 0.391 4.711 4.320 0.000 0.000 0.284 82 A C -1.413 176.294 177.584 0.206 0.000 1.115 82 A CA -1.273 50.864 52.037 0.167 0.000 0.812 82 A CB 0.208 19.283 19.000 0.126 0.000 1.064 82 A HN -0.004 nan 8.150 nan 0.000 0.489 83 P HA -0.148 nan 4.420 nan 0.000 0.218 83 P C 0.678 178.094 177.300 0.194 0.000 1.148 83 P CA 1.381 64.582 63.100 0.169 0.000 0.822 83 P CB 0.211 31.987 31.700 0.125 0.000 0.784 84 E N -1.921 118.390 120.200 0.185 0.000 2.268 84 E HA -0.135 4.215 4.350 0.000 0.000 0.195 84 E C 1.555 178.310 176.600 0.257 0.000 0.995 84 E CA 0.663 57.172 56.400 0.182 0.000 0.836 84 E CB -0.859 28.850 29.700 0.015 0.000 0.763 84 E HN 0.306 nan 8.360 nan 0.000 0.491 85 F N 1.042 121.087 119.950 0.158 0.000 2.293 85 F HA -0.066 4.461 4.527 0.000 0.000 0.297 85 F C 2.192 178.126 175.800 0.223 0.000 1.089 85 F CA 0.946 59.087 58.000 0.235 0.000 1.377 85 F CB 0.285 39.369 39.000 0.141 0.000 1.051 85 F HN -0.096 nan 8.300 nan 0.000 0.511 86 E N 0.441 120.798 120.200 0.261 0.000 2.023 86 E HA -0.225 4.125 4.350 0.000 0.000 0.196 86 E C 2.285 178.930 176.600 0.075 0.000 1.003 86 E CA 2.743 59.239 56.400 0.159 0.000 0.809 86 E CB -0.903 28.901 29.700 0.173 0.000 0.755 86 E HN 0.461 nan 8.360 nan 0.000 0.449 87 T N -1.928 112.685 114.554 0.098 0.000 2.701 87 T HA -0.155 4.195 4.350 0.000 0.000 0.263 87 T C 1.917 176.561 174.700 -0.094 0.000 1.040 87 T CA 1.453 63.561 62.100 0.013 0.000 1.147 87 T CB -0.835 68.034 68.868 0.002 0.000 0.865 87 T HN 0.216 nan 8.240 nan 0.000 0.426 88 Y N -0.835 119.317 120.300 -0.247 0.000 2.516 88 Y HA 0.274 4.824 4.550 0.000 0.000 0.291 88 Y C 1.731 177.196 175.900 -0.726 0.000 1.131 88 Y CA -0.260 57.536 58.100 -0.506 0.000 1.281 88 Y CB -0.161 37.814 38.460 -0.808 0.000 1.013 88 Y HN 0.328 nan 8.280 nan 0.000 0.554 89 W N -3.574 117.589 121.300 -0.229 0.000 4.011 89 W HA 0.054 4.714 4.660 0.000 0.000 0.213 89 W C 1.993 178.238 176.519 -0.458 0.000 1.060 89 W CA -0.124 56.923 57.345 -0.498 0.000 1.775 89 W CB -0.208 28.566 29.460 -1.142 0.000 0.793 89 W HN -0.282 nan 8.180 nan 0.000 0.863 90 M N 0.871 120.309 119.600 -0.271 0.000 2.077 90 M HA -0.122 4.358 4.480 0.000 0.000 0.261 90 M C 1.362 177.464 176.300 -0.330 0.000 1.070 90 M CA 1.684 56.824 55.300 -0.267 0.000 1.125 90 M CB -1.729 30.835 32.600 -0.058 0.000 1.339 90 M HN 0.044 nan 8.290 nan 0.000 0.409 91 N N 0.011 118.681 118.700 -0.050 0.000 2.094 91 N HA -0.193 4.547 4.740 0.000 0.000 0.191 91 N C 1.533 177.007 175.510 -0.059 0.000 1.023 91 N CA 1.389 54.471 53.050 0.054 0.000 0.857 91 N CB -0.439 38.072 38.487 0.041 0.000 1.013 91 N HN 0.185 nan 8.380 nan 0.000 0.426 92 F N 1.258 121.082 119.950 -0.210 0.000 2.087 92 F HA -0.278 4.249 4.527 0.000 0.000 0.299 92 F C 2.051 177.735 175.800 -0.193 0.000 1.100 92 F CA 1.308 59.200 58.000 -0.180 0.000 1.226 92 F CB -0.333 38.577 39.000 -0.151 0.000 0.983 92 F HN 0.068 nan 8.300 nan 0.000 0.479 93 L N -0.671 120.509 121.223 -0.072 0.000 1.957 93 L HA -0.361 3.979 4.340 0.000 0.000 0.228 93 L C 2.536 179.231 176.870 -0.292 0.000 1.086 93 L CA 2.420 57.091 54.840 -0.282 0.000 0.796 93 L CB -1.092 40.550 42.059 -0.696 0.000 0.900 93 L HN 0.256 nan 8.230 nan 0.000 0.439 94 Y N -1.018 119.229 120.300 -0.087 0.000 2.256 94 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 94 Y C 2.632 178.471 175.900 -0.101 0.000 1.155 94 Y CA 1.087 59.129 58.100 -0.098 0.000 1.203 94 Y CB -1.516 36.884 38.460 -0.100 0.000 0.980 94 Y HN 0.208 nan 8.280 nan 0.000 0.530 95 T N 0.709 115.253 114.554 -0.017 0.000 2.607 95 T HA -0.268 4.082 4.350 0.000 0.000 0.267 95 T C 1.778 176.400 174.700 -0.130 0.000 1.049 95 T CA 1.974 64.006 62.100 -0.114 0.000 1.162 95 T CB -0.381 68.340 68.868 -0.244 0.000 0.863 95 T HN 0.705 nan 8.240 nan 0.000 0.424 96 E N 1.001 121.118 120.200 -0.139 0.000 2.072 96 E HA -0.118 4.232 4.350 0.000 0.000 0.191 96 E C 2.195 178.777 176.600 -0.030 0.000 0.985 96 E CA 1.029 57.382 56.400 -0.078 0.000 0.801 96 E CB -0.417 29.288 29.700 0.009 0.000 0.750 96 E HN 0.340 nan 8.360 nan 0.000 0.452 97 I N 1.819 122.385 120.570 -0.007 0.000 2.118 97 I HA -0.250 3.920 4.170 0.000 0.000 0.241 97 I C 2.713 178.817 176.117 -0.022 0.000 1.070 97 I CA 0.956 62.260 61.300 0.006 0.000 1.327 97 I CB -1.194 36.813 38.000 0.013 0.000 1.034 97 I HN 0.077 nan 8.210 nan 0.000 0.405 98 V N 1.221 121.120 119.914 -0.025 0.000 2.252 98 V HA -0.296 3.824 4.120 0.000 0.000 0.249 98 V C 2.708 178.759 176.094 -0.071 0.000 1.056 98 V CA 1.753 64.027 62.300 -0.044 0.000 1.022 98 V CB -0.591 31.208 31.823 -0.039 0.000 0.641 98 V HN 0.342 nan 8.190 nan 0.000 0.445 99 L N -0.537 120.635 121.223 -0.085 0.000 2.012 99 L HA -0.261 4.079 4.340 0.000 0.000 0.210 99 L C 2.595 179.394 176.870 -0.118 0.000 1.073 99 L CA 2.075 56.849 54.840 -0.109 0.000 0.748 99 L CB -0.784 41.197 42.059 -0.130 0.000 0.891 99 L HN 0.440 nan 8.230 nan 0.000 0.431 100 E N 0.293 120.434 120.200 -0.097 0.000 2.038 100 E HA -0.237 4.113 4.350 0.000 0.000 0.195 100 E C 2.251 178.754 176.600 -0.161 0.000 1.000 100 E CA 1.363 57.699 56.400 -0.108 0.000 0.803 100 E CB -0.120 29.554 29.700 -0.044 0.000 0.750 100 E HN 0.425 nan 8.360 nan 0.000 0.448 101 I N 0.588 121.082 120.570 -0.128 0.000 2.127 101 I HA -0.308 3.862 4.170 0.000 0.000 0.241 101 I C 2.384 178.394 176.117 -0.179 0.000 1.075 101 I CA 0.993 62.202 61.300 -0.151 0.000 1.334 101 I CB -0.387 37.557 38.000 -0.092 0.000 1.040 101 I HN 0.033 nan 8.210 nan 0.000 0.405 102 V N 0.950 120.782 119.914 -0.137 0.000 2.233 102 V HA -0.335 3.785 4.120 0.000 0.000 0.247 102 V C 2.553 178.552 176.094 -0.158 0.000 1.050 102 V CA 2.760 64.985 62.300 -0.126 0.000 1.010 102 V CB -1.162 30.602 31.823 -0.098 0.000 0.637 102 V HN 0.548 nan 8.190 nan 0.000 0.444 103 T N 0.728 115.178 114.554 -0.173 0.000 2.595 103 T HA -0.252 4.098 4.350 0.000 0.000 0.264 103 T C 2.062 176.584 174.700 -0.297 0.000 1.058 103 T CA 1.775 63.763 62.100 -0.186 0.000 1.166 103 T CB -0.838 67.930 68.868 -0.167 0.000 0.863 103 T HN 0.572 nan 8.240 nan 0.000 0.415 104 A N 1.661 124.204 122.820 -0.462 0.000 1.958 104 A HA -0.196 4.124 4.320 0.000 0.000 0.221 104 A C 2.631 179.655 177.584 -0.933 0.000 1.178 104 A CA 2.320 53.759 52.037 -0.998 0.000 0.642 104 A CB -1.163 17.129 19.000 -1.180 0.000 0.816 104 A HN 0.469 nan 8.150 nan 0.000 0.453 105 S N -0.212 115.212 115.700 -0.460 0.000 2.343 105 S HA -0.179 4.291 4.470 0.000 0.000 0.219 105 S C 1.933 176.490 174.600 -0.071 0.000 1.033 105 S CA 1.643 59.721 58.200 -0.203 0.000 1.014 105 S CB -0.657 62.471 63.200 -0.120 0.000 0.915 105 S HN 0.895 nan 8.310 nan 0.000 0.435 106 I N 0.450 120.983 120.570 -0.063 0.000 2.286 106 I HA -0.065 4.105 4.170 0.000 0.000 0.248 106 I C 1.889 178.078 176.117 0.120 0.000 1.115 106 I CA 1.379 62.700 61.300 0.035 0.000 1.392 106 I CB -0.523 37.478 38.000 0.001 0.000 1.065 106 I HN 0.217 nan 8.210 nan 0.000 0.418 107 L N -0.485 120.757 121.223 0.032 0.000 2.049 107 L HA -0.105 4.235 4.340 0.000 0.000 0.203 107 L C 2.416 179.525 176.870 0.398 0.000 1.074 107 L CA 1.829 56.771 54.840 0.171 0.000 0.749 107 L CB -0.706 41.394 42.059 0.070 0.000 0.907 107 L HN 0.429 nan 8.230 nan 0.000 0.439 108 W N 0.216 121.628 121.300 0.187 0.000 2.407 108 W HA 0.025 4.685 4.660 0.000 0.000 0.305 108 W C 2.510 179.172 176.519 0.238 0.000 1.196 108 W CA 0.784 58.246 57.345 0.195 0.000 1.311 108 W CB -1.747 27.784 29.460 0.118 0.000 1.135 108 W HN 0.219 nan 8.180 nan 0.000 0.514 109 G N -0.335 108.716 108.800 0.419 0.000 2.440 109 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 109 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 109 G C 1.417 176.518 174.900 0.335 0.000 1.154 109 G CA 1.297 46.597 45.100 0.334 0.000 0.767 109 G HN 0.273 nan 8.290 nan 0.000 0.552 110 Y N 1.326 121.764 120.300 0.230 0.000 2.014 110 Y HA -0.180 4.370 4.550 0.000 0.000 0.270 110 Y C 2.661 178.695 175.900 0.222 0.000 1.145 110 Y CA 1.969 60.191 58.100 0.203 0.000 1.106 110 Y CB -0.615 37.965 38.460 0.201 0.000 0.968 110 Y HN 0.121 nan 8.280 nan 0.000 0.484 111 L N -0.852 120.515 121.223 0.239 0.000 2.042 111 L HA -0.276 4.064 4.340 0.000 0.000 0.210 111 L C 2.615 179.530 176.870 0.075 0.000 1.076 111 L CA 1.717 56.643 54.840 0.143 0.000 0.749 111 L CB -0.995 41.277 42.059 0.355 0.000 0.893 111 L HN 0.545 nan 8.230 nan 0.000 0.432 112 W N 1.336 122.670 121.300 0.057 0.000 2.355 112 W HA -0.227 4.433 4.660 0.000 0.000 0.309 112 W C 2.418 178.925 176.519 -0.020 0.000 1.206 112 W CA 1.438 58.798 57.345 0.025 0.000 1.284 112 W CB -0.015 29.485 29.460 0.068 0.000 1.145 112 W HN 0.047 nan 8.180 nan 0.000 0.502 113 K N 0.416 120.823 120.400 0.012 0.000 2.103 113 K HA -0.104 4.216 4.320 0.000 0.000 0.204 113 K C 1.950 178.415 176.600 -0.226 0.000 1.052 113 K CA 2.012 58.240 56.287 -0.099 0.000 0.945 113 K CB -1.119 31.399 32.500 0.029 0.000 0.722 113 K HN 0.242 nan 8.250 nan 0.000 0.443 114 T N -0.612 113.771 114.554 -0.285 0.000 3.361 114 T HA 0.033 4.383 4.350 0.000 0.000 0.251 114 T C 0.683 175.222 174.700 -0.267 0.000 1.131 114 T CA -0.429 61.490 62.100 -0.302 0.000 1.001 114 T CB -0.412 68.187 68.868 -0.449 0.000 1.003 114 T HN 0.119 nan 8.240 nan 0.000 0.558 115 R N 1.747 122.035 120.500 -0.353 0.000 2.502 115 R HA -0.034 4.306 4.340 0.000 0.000 0.292 115 R C -0.614 175.502 176.300 -0.305 0.000 0.998 115 R CA -0.233 55.624 56.100 -0.405 0.000 1.056 115 R CB -0.003 29.853 30.300 -0.740 0.000 0.939 115 R HN 0.102 nan 8.270 nan 0.000 0.411 116 D N 3.912 124.168 120.400 -0.240 0.000 2.422 116 D HA -0.080 4.560 4.640 0.000 0.000 0.283 116 D C 1.128 177.319 176.300 -0.181 0.000 1.428 116 D CA 0.136 54.029 54.000 -0.178 0.000 1.117 116 D CB 0.420 41.131 40.800 -0.149 0.000 1.120 116 D HN 0.585 nan 8.370 nan 0.000 0.543 117 R N 4.138 124.538 120.500 -0.167 0.000 2.147 117 R HA -0.153 4.187 4.340 0.000 0.000 0.225 117 R C 0.599 176.827 176.300 -0.120 0.000 1.120 117 R CA 1.572 57.579 56.100 -0.154 0.000 0.891 117 R CB -0.599 29.626 30.300 -0.125 0.000 0.822 117 R HN 0.533 nan 8.270 nan 0.000 0.433 118 N N 1.048 119.693 118.700 -0.092 0.000 2.521 118 N HA 0.039 4.779 4.740 0.000 0.000 0.236 118 N C 0.467 175.934 175.510 -0.072 0.000 1.067 118 N CA -0.029 52.977 53.050 -0.074 0.000 0.939 118 N CB 0.607 39.059 38.487 -0.057 0.000 1.201 118 N HN 0.521 nan 8.380 nan 0.000 0.511 119 L N 1.689 122.865 121.223 -0.078 0.000 2.664 119 L HA 0.457 4.797 4.340 0.000 0.000 0.233 119 L C 1.965 178.800 176.870 -0.059 0.000 1.113 119 L CA -0.210 54.586 54.840 -0.073 0.000 0.896 119 L CB -0.058 41.947 42.059 -0.090 0.000 1.163 119 L HN 0.320 nan 8.230 nan 0.000 0.497 120 A N 1.816 124.604 122.820 -0.054 0.000 1.944 120 A HA -0.146 4.174 4.320 0.000 0.000 0.222 120 A C 1.450 179.011 177.584 -0.038 0.000 1.237 120 A CA 2.161 54.171 52.037 -0.044 0.000 0.668 120 A CB -0.840 18.136 19.000 -0.040 0.000 0.830 120 A HN 0.721 nan 8.150 nan 0.000 0.471 121 A N -1.106 121.692 122.820 -0.037 0.000 2.360 121 A HA 0.671 4.991 4.320 0.000 0.000 0.309 121 A C -0.818 176.747 177.584 -0.031 0.000 1.311 121 A CA -0.282 51.737 52.037 -0.031 0.000 0.805 121 A CB 0.485 19.468 19.000 -0.027 0.000 1.144 121 A HN 0.446 nan 8.150 nan 0.000 0.486 122 L N 2.755 123.961 121.223 -0.030 0.000 2.528 122 L HA 0.346 4.686 4.340 0.000 0.000 0.267 122 L C 0.638 177.496 176.870 -0.019 0.000 0.961 122 L CA -0.502 54.322 54.840 -0.025 0.000 0.866 122 L CB 2.295 44.335 42.059 -0.031 0.000 1.248 122 L HN 0.874 nan 8.230 nan 0.000 0.404 123 T N 0.378 114.924 114.554 -0.013 0.000 2.819 123 T HA -0.071 4.279 4.350 0.000 0.000 0.320 123 T C -1.449 173.248 174.700 -0.004 0.000 1.044 123 T CA -0.406 61.689 62.100 -0.009 0.000 1.135 123 T CB -0.112 68.754 68.868 -0.004 0.000 1.089 123 T HN 0.518 nan 8.240 nan 0.000 0.502 124 P HA -0.065 nan 4.420 nan 0.000 0.222 124 P C 1.494 178.803 177.300 0.016 0.000 1.147 124 P CA 0.831 63.934 63.100 0.005 0.000 0.790 124 P CB 0.062 31.765 31.700 0.005 0.000 0.780 125 R N 0.391 120.898 120.500 0.012 0.000 2.096 125 R HA -0.108 4.232 4.340 0.000 0.000 0.235 125 R C 2.333 178.656 176.300 0.037 0.000 1.127 125 R CA 1.314 57.426 56.100 0.021 0.000 0.968 125 R CB -0.284 30.025 30.300 0.014 0.000 0.861 125 R HN 0.060 nan 8.270 nan 0.000 0.440 126 E N 0.321 120.540 120.200 0.030 0.000 2.046 126 E HA -0.188 4.162 4.350 0.000 0.000 0.190 126 E C 1.291 177.921 176.600 0.051 0.000 0.982 126 E CA 0.778 57.204 56.400 0.042 0.000 0.800 126 E CB -0.170 29.544 29.700 0.023 0.000 0.756 126 E HN 0.462 nan 8.360 nan 0.000 0.449 127 E N 0.530 120.746 120.200 0.027 0.000 2.527 127 E HA -0.121 4.229 4.350 0.000 0.000 0.204 127 E C 1.254 177.874 176.600 0.034 0.000 1.132 127 E CA 0.014 56.426 56.400 0.020 0.000 0.905 127 E CB 0.165 29.861 29.700 -0.007 0.000 0.875 127 E HN 0.071 nan 8.360 nan 0.000 0.548 128 L N -0.842 120.410 121.223 0.048 0.000 2.666 128 L HA 0.116 4.456 4.340 0.000 0.000 0.184 128 L C 2.209 179.130 176.870 0.086 0.000 1.092 128 L CA 0.456 55.311 54.840 0.024 0.000 0.857 128 L CB -0.587 41.481 42.059 0.015 0.000 1.281 128 L HN 0.038 nan 8.230 nan 0.000 0.489 129 R N 0.581 121.173 120.500 0.152 0.000 2.140 129 R HA -0.226 4.114 4.340 0.000 0.000 0.250 129 R C 2.250 178.720 176.300 0.283 0.000 1.150 129 R CA 2.117 58.354 56.100 0.227 0.000 0.966 129 R CB -0.173 30.211 30.300 0.140 0.000 0.869 129 R HN 0.241 nan 8.270 nan 0.000 0.445 130 R N -0.096 120.549 120.500 0.241 0.000 2.056 130 R HA -0.007 4.333 4.340 0.000 0.000 0.227 130 R C 1.516 178.092 176.300 0.459 0.000 1.149 130 R CA 1.871 58.174 56.100 0.339 0.000 0.937 130 R CB -0.396 30.030 30.300 0.209 0.000 0.835 130 R HN 0.576 nan 8.270 nan 0.000 0.430 131 N N 0.072 118.969 118.700 0.329 0.000 2.617 131 N HA -0.108 4.632 4.740 0.000 0.000 0.198 131 N C 0.346 176.073 175.510 0.362 0.000 1.317 131 N CA 0.088 53.380 53.050 0.404 0.000 0.892 131 N CB 0.084 38.746 38.487 0.291 0.000 1.041 131 N HN 0.081 nan 8.380 nan 0.000 0.450 132 F N 1.758 121.902 119.950 0.323 0.000 2.287 132 F HA 0.097 4.624 4.527 0.000 0.000 0.276 132 F C 2.518 178.478 175.800 0.268 0.000 1.047 132 F CA 0.264 58.418 58.000 0.257 0.000 1.194 132 F CB -0.866 38.243 39.000 0.181 0.000 1.118 132 F HN -0.047 nan 8.300 nan 0.000 0.556 133 T N -0.784 114.056 114.554 0.476 0.000 2.685 133 T HA -0.337 4.013 4.350 0.000 0.000 0.268 133 T C 1.784 176.687 174.700 0.339 0.000 1.034 133 T CA 2.199 64.485 62.100 0.309 0.000 1.149 133 T CB -0.702 68.278 68.868 0.187 0.000 0.860 133 T HN 0.333 nan 8.240 nan 0.000 0.449 134 H N 0.969 120.333 119.070 0.490 0.000 2.319 134 H HA -0.075 4.481 4.556 0.000 0.000 0.297 134 H C 2.060 177.709 175.328 0.536 0.000 1.097 134 H CA 1.516 57.933 56.048 0.616 0.000 1.285 134 H CB -0.732 29.475 29.762 0.740 0.000 1.368 134 H HN 0.228 nan 8.280 nan 0.000 0.495 135 L N 0.056 121.432 121.223 0.256 0.000 2.046 135 L HA -0.110 4.230 4.340 0.000 0.000 0.208 135 L C 2.511 179.498 176.870 0.195 0.000 1.077 135 L CA 1.426 56.365 54.840 0.166 0.000 0.747 135 L CB -0.922 41.345 42.059 0.346 0.000 0.896 135 L HN 0.284 nan 8.230 nan 0.000 0.432 136 V N -1.285 118.762 119.914 0.221 0.000 2.278 136 V HA -0.371 3.749 4.120 0.000 0.000 0.251 136 V C 2.261 178.439 176.094 0.141 0.000 1.062 136 V CA 2.365 64.754 62.300 0.148 0.000 1.038 136 V CB -1.187 30.719 31.823 0.138 0.000 0.646 136 V HN 0.569 nan 8.190 nan 0.000 0.447 137 W N -0.713 120.686 121.300 0.166 0.000 2.317 137 W HA -0.222 4.438 4.660 0.000 0.000 0.318 137 W C 2.309 178.962 176.519 0.223 0.000 1.227 137 W CA 1.008 58.471 57.345 0.195 0.000 1.269 137 W CB -0.513 29.069 29.460 0.204 0.000 1.155 137 W HN 0.157 nan 8.180 nan 0.000 0.484 138 L N -0.476 120.979 121.223 0.387 0.000 2.201 138 L HA -0.160 4.180 4.340 0.000 0.000 0.212 138 L C 2.104 179.161 176.870 0.311 0.000 1.105 138 L CA 1.297 56.322 54.840 0.309 0.000 0.775 138 L CB -1.088 41.051 42.059 0.134 0.000 0.913 138 L HN -0.147 nan 8.230 nan 0.000 0.440 139 V N -0.864 119.200 119.914 0.250 0.000 2.323 139 V HA -0.246 3.874 4.120 0.000 0.000 0.244 139 V C 2.624 178.865 176.094 0.245 0.000 1.041 139 V CA 1.509 63.925 62.300 0.194 0.000 1.025 139 V CB -0.884 31.011 31.823 0.119 0.000 0.656 139 V HN 0.499 nan 8.190 nan 0.000 0.451 140 A N -0.902 122.099 122.820 0.301 0.000 1.902 140 A HA -0.284 4.036 4.320 0.000 0.000 0.217 140 A C 2.164 179.969 177.584 0.369 0.000 1.181 140 A CA 2.143 54.404 52.037 0.374 0.000 0.623 140 A CB -0.834 18.434 19.000 0.447 0.000 0.818 140 A HN 0.622 nan 8.150 nan 0.000 0.443 141 Y N 0.788 121.293 120.300 0.342 0.000 2.081 141 Y HA -0.220 4.330 4.550 0.000 0.000 0.280 141 Y C 2.711 178.741 175.900 0.217 0.000 1.163 141 Y CA 1.475 59.760 58.100 0.308 0.000 1.135 141 Y CB -0.819 37.806 38.460 0.275 0.000 0.970 141 Y HN 0.311 nan 8.280 nan 0.000 0.498 142 A N 0.198 123.057 122.820 0.064 0.000 1.902 142 A HA -0.252 4.068 4.320 0.000 0.000 0.217 142 A C 2.396 180.039 177.584 0.099 0.000 1.181 142 A CA 1.512 53.536 52.037 -0.022 0.000 0.623 142 A CB -1.788 17.266 19.000 0.089 0.000 0.818 142 A HN 0.855 nan 8.150 nan 0.000 0.443 143 W N 0.429 121.686 121.300 -0.072 0.000 2.335 143 W HA -0.238 4.422 4.660 0.000 0.000 0.311 143 W C 2.477 179.012 176.519 0.027 0.000 1.213 143 W CA 1.474 58.799 57.345 -0.034 0.000 1.274 143 W CB -0.051 29.390 29.460 -0.031 0.000 1.148 143 W HN 0.453 nan 8.180 nan 0.000 0.498 144 A N 0.639 123.380 122.820 -0.131 0.000 1.908 144 A HA -0.238 4.082 4.320 0.000 0.000 0.218 144 A C 1.846 179.397 177.584 -0.055 0.000 1.181 144 A CA 1.817 53.822 52.037 -0.054 0.000 0.627 144 A CB -1.120 17.953 19.000 0.123 0.000 0.818 144 A HN 0.292 nan 8.150 nan 0.000 0.445 145 I N -1.490 118.874 120.570 -0.342 0.000 2.208 145 I HA -0.265 3.905 4.170 0.000 0.000 0.245 145 I C 2.473 178.329 176.117 -0.434 0.000 1.097 145 I CA 1.993 62.865 61.300 -0.715 0.000 1.363 145 I CB -0.980 36.641 38.000 -0.631 0.000 1.051 145 I HN 0.647 nan 8.210 nan 0.000 0.413 146 Y N 0.668 120.756 120.300 -0.354 0.000 2.128 146 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 146 Y C 2.442 178.073 175.900 -0.448 0.000 1.154 146 Y CA 1.805 59.660 58.100 -0.409 0.000 1.149 146 Y CB -0.678 37.481 38.460 -0.501 0.000 0.976 146 Y HN 0.027 nan 8.280 nan 0.000 0.505 147 W N 0.391 121.275 121.300 -0.694 0.000 2.355 147 W HA -0.069 4.591 4.660 0.000 0.000 0.309 147 W C 2.756 179.045 176.519 -0.382 0.000 1.206 147 W CA 1.602 58.520 57.345 -0.713 0.000 1.284 147 W CB -0.925 28.213 29.460 -0.538 0.000 1.145 147 W HN 0.198 nan 8.180 nan 0.000 0.502 148 G N -0.393 108.427 108.800 0.034 0.000 2.402 148 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 148 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 148 G C 1.544 176.556 174.900 0.186 0.000 1.162 148 G CA 1.298 46.522 45.100 0.206 0.000 0.777 148 G HN 0.311 nan 8.290 nan 0.000 0.539 149 A N -0.460 122.301 122.820 -0.098 0.000 2.063 149 A HA 0.408 4.728 4.320 0.000 0.000 0.211 149 A C 2.339 179.839 177.584 -0.140 0.000 1.177 149 A CA 1.690 53.689 52.037 -0.064 0.000 0.759 149 A CB -0.176 18.716 19.000 -0.180 0.000 0.857 149 A HN 0.378 nan 8.150 nan 0.000 0.468 150 S N -1.973 113.531 115.700 -0.326 0.000 2.432 150 S HA 0.024 4.494 4.470 0.000 0.000 0.203 150 S C 1.795 176.149 174.600 -0.411 0.000 0.987 150 S CA 0.789 58.783 58.200 -0.344 0.000 0.908 150 S CB -0.753 62.239 63.200 -0.347 0.000 0.883 150 S HN 0.493 nan 8.310 nan 0.000 0.577 151 Y N 1.171 120.956 120.300 -0.858 0.000 2.006 151 Y HA -0.175 4.375 4.550 0.000 0.000 0.266 151 Y C 1.974 177.555 175.900 -0.531 0.000 1.133 151 Y CA 2.478 60.122 58.100 -0.760 0.000 1.098 151 Y CB -0.749 37.079 38.460 -1.053 0.000 0.969 151 Y HN 0.404 nan 8.280 nan 0.000 0.482 152 F N -0.675 119.179 119.950 -0.160 0.000 2.451 152 F HA -0.186 4.341 4.527 0.000 0.000 0.299 152 F C 2.242 177.880 175.800 -0.271 0.000 1.101 152 F CA 1.305 59.173 58.000 -0.221 0.000 1.436 152 F CB -0.366 38.540 39.000 -0.156 0.000 1.074 152 F HN 0.099 nan 8.300 nan 0.000 0.553 153 T N -1.028 113.478 114.554 -0.079 0.000 2.781 153 T HA -0.157 4.193 4.350 0.000 0.000 0.252 153 T C 1.731 176.378 174.700 -0.089 0.000 1.039 153 T CA 0.902 62.971 62.100 -0.051 0.000 1.147 153 T CB -0.225 68.669 68.868 0.044 0.000 0.865 153 T HN 0.205 nan 8.240 nan 0.000 0.423 154 E N 0.726 120.841 120.200 -0.142 0.000 2.472 154 E HA -0.129 4.221 4.350 0.000 0.000 0.200 154 E C 2.141 178.649 176.600 -0.153 0.000 1.046 154 E CA 0.422 56.748 56.400 -0.124 0.000 0.871 154 E CB 0.072 29.698 29.700 -0.122 0.000 0.806 154 E HN 0.481 nan 8.360 nan 0.000 0.533 155 Q N 0.450 120.108 119.800 -0.237 0.000 2.008 155 Q HA -0.183 4.157 4.340 0.000 0.000 0.196 155 Q C 1.716 177.652 176.000 -0.106 0.000 0.973 155 Q CA 1.622 57.288 55.803 -0.229 0.000 0.826 155 Q CB -0.092 28.445 28.738 -0.335 0.000 0.894 155 Q HN 0.149 nan 8.270 nan 0.000 0.439 156 D N -0.452 119.872 120.400 -0.127 0.000 2.244 156 D HA -0.191 4.449 4.640 0.000 0.000 0.197 156 D C 1.632 177.952 176.300 0.033 0.000 1.006 156 D CA 1.741 55.669 54.000 -0.120 0.000 0.888 156 D CB -0.581 40.137 40.800 -0.137 0.000 0.912 156 D HN 0.473 nan 8.370 nan 0.000 0.452 157 G N -0.881 107.948 108.800 0.048 0.000 2.446 157 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 157 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 157 G C 1.694 176.640 174.900 0.078 0.000 1.168 157 G CA 1.948 47.101 45.100 0.089 0.000 0.771 157 G HN 0.482 nan 8.290 nan 0.000 0.551 158 T N -2.920 111.658 114.554 0.040 0.000 2.857 158 T HA -0.149 4.201 4.350 0.000 0.000 0.266 158 T C 2.047 176.783 174.700 0.060 0.000 1.048 158 T CA 1.348 63.475 62.100 0.045 0.000 1.139 158 T CB -0.456 68.442 68.868 0.050 0.000 0.874 158 T HN 0.466 nan 8.240 nan 0.000 0.455 159 W N 1.215 122.411 121.300 -0.173 0.000 2.358 159 W HA -0.168 4.492 4.660 0.000 0.000 0.303 159 W C 2.351 178.729 176.519 -0.236 0.000 1.208 159 W CA 1.395 58.581 57.345 -0.265 0.000 1.274 159 W CB -0.386 28.834 29.460 -0.400 0.000 1.138 159 W HN 0.429 nan 8.180 nan 0.000 0.515 160 H N 0.068 119.101 119.070 -0.061 0.000 2.387 160 H HA -0.165 4.391 4.556 0.000 0.000 0.299 160 H C 2.178 177.401 175.328 -0.174 0.000 1.099 160 H CA 1.591 57.567 56.048 -0.120 0.000 1.315 160 H CB -0.302 29.438 29.762 -0.037 0.000 1.380 160 H HN 0.221 nan 8.280 nan 0.000 0.513 161 Q N -0.583 119.196 119.800 -0.035 0.000 2.297 161 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 161 Q C 2.204 178.114 176.000 -0.149 0.000 0.962 161 Q CA 1.317 57.078 55.803 -0.070 0.000 0.879 161 Q CB -0.075 28.640 28.738 -0.038 0.000 0.947 161 Q HN 0.516 nan 8.270 nan 0.000 0.462 162 T N -1.770 112.615 114.554 -0.281 0.000 3.018 162 T HA 0.179 4.529 4.350 0.000 0.000 0.246 162 T C 0.701 175.111 174.700 -0.484 0.000 1.026 162 T CA -0.084 61.802 62.100 -0.356 0.000 1.081 162 T CB 0.445 69.097 68.868 -0.361 0.000 0.970 162 T HN 0.056 nan 8.240 nan 0.000 0.475 163 I N 2.856 123.020 120.570 -0.678 0.000 2.498 163 I HA 0.511 4.681 4.170 0.000 0.000 0.290 163 I C -0.599 175.299 176.117 -0.365 0.000 1.032 163 I CA -1.501 59.458 61.300 -0.569 0.000 1.073 163 I CB 1.920 39.466 38.000 -0.756 0.000 1.251 163 I HN -0.156 nan 8.210 nan 0.000 0.426 164 V N 5.150 124.926 119.914 -0.229 0.000 2.439 164 V HA 0.233 4.353 4.120 0.000 0.000 0.271 164 V C 0.819 176.837 176.094 -0.127 0.000 1.040 164 V CA -0.699 61.521 62.300 -0.133 0.000 1.002 164 V CB -0.662 31.105 31.823 -0.094 0.000 1.000 164 V HN 0.739 nan 8.190 nan 0.000 0.477 165 R N 3.085 123.533 120.500 -0.087 0.000 2.590 165 R HA 0.206 4.546 4.340 0.000 0.000 0.274 165 R C -0.090 176.168 176.300 -0.070 0.000 1.061 165 R CA -0.478 55.571 56.100 -0.085 0.000 1.081 165 R CB 0.710 31.001 30.300 -0.015 0.000 0.984 165 R HN 0.579 nan 8.270 nan 0.000 0.448 166 D N 0.287 120.614 120.400 -0.123 0.000 2.388 166 D HA 0.017 4.657 4.640 0.000 0.000 0.208 166 D C 0.224 176.419 176.300 -0.176 0.000 1.035 166 D CA 0.980 54.896 54.000 -0.139 0.000 0.875 166 D CB 0.660 41.310 40.800 -0.249 0.000 0.984 166 D HN 0.712 nan 8.370 nan 0.000 0.508 167 T N -2.900 111.574 114.554 -0.135 0.000 2.778 167 T HA 0.290 4.640 4.350 0.000 0.000 0.293 167 T C 0.147 174.854 174.700 0.013 0.000 1.144 167 T CA -0.739 61.331 62.100 -0.050 0.000 1.010 167 T CB 1.640 70.532 68.868 0.040 0.000 1.325 167 T HN -0.291 nan 8.240 nan 0.000 0.515 168 D N -0.464 119.892 120.400 -0.073 0.000 2.340 168 D HA 0.129 4.769 4.640 0.000 0.000 0.220 168 D C -0.493 175.723 176.300 -0.141 0.000 1.039 168 D CA 0.638 54.555 54.000 -0.139 0.000 0.866 168 D CB 0.028 40.610 40.800 -0.364 0.000 0.913 168 D HN 0.370 nan 8.370 nan 0.000 0.523 169 F N 1.091 121.216 119.950 0.291 0.000 2.679 169 F HA 0.097 4.624 4.527 0.000 0.000 0.354 169 F C 0.861 176.787 175.800 0.210 0.000 1.423 169 F CA -0.955 57.220 58.000 0.292 0.000 1.141 169 F CB -0.011 39.123 39.000 0.223 0.000 1.168 169 F HN -0.298 nan 8.300 nan 0.000 0.530 170 T N -1.339 113.313 114.554 0.163 0.000 2.855 170 T HA 0.048 4.398 4.350 0.000 0.000 0.322 170 T C -1.371 173.165 174.700 -0.274 0.000 1.088 170 T CA -1.143 60.902 62.100 -0.093 0.000 1.104 170 T CB 0.793 69.476 68.868 -0.308 0.000 0.996 170 T HN -0.006 nan 8.240 nan 0.000 0.549 171 P HA -0.286 nan 4.420 nan 0.000 0.214 171 P C 1.963 178.792 177.300 -0.784 0.000 1.164 171 P CA 2.354 64.632 63.100 -1.371 0.000 0.942 171 P CB -0.521 30.100 31.700 -1.798 0.000 0.791 172 S N -1.988 113.213 115.700 -0.832 0.000 2.465 172 S HA -0.217 4.253 4.470 0.000 0.000 0.241 172 S C 1.808 176.163 174.600 -0.408 0.000 1.000 172 S CA 1.180 59.014 58.200 -0.610 0.000 0.964 172 S CB -1.631 61.167 63.200 -0.671 0.000 0.763 172 S HN 0.364 nan 8.310 nan 0.000 0.512 173 H N 0.591 119.477 119.070 -0.307 0.000 2.384 173 H HA 0.196 4.752 4.556 0.000 0.000 0.300 173 H C 1.931 177.280 175.328 0.035 0.000 1.057 173 H CA 0.875 56.817 56.048 -0.176 0.000 1.370 173 H CB 0.046 29.893 29.762 0.141 0.000 1.417 173 H HN 0.310 nan 8.280 nan 0.000 0.527 174 I N 0.924 121.638 120.570 0.240 0.000 2.248 174 I HA -0.250 3.920 4.170 0.000 0.000 0.248 174 I C 2.041 178.266 176.117 0.180 0.000 1.107 174 I CA 1.617 63.113 61.300 0.326 0.000 1.373 174 I CB -0.755 37.361 38.000 0.193 0.000 1.055 174 I HN 0.331 nan 8.210 nan 0.000 0.418 175 I N 0.076 120.605 120.570 -0.068 0.000 2.385 175 I HA -0.143 4.027 4.170 0.000 0.000 0.244 175 I C 2.647 178.537 176.117 -0.379 0.000 1.089 175 I CA 0.673 61.838 61.300 -0.226 0.000 1.410 175 I CB -0.380 37.377 38.000 -0.404 0.000 1.117 175 I HN 0.160 nan 8.210 nan 0.000 0.429 176 E N 1.461 121.392 120.200 -0.449 0.000 2.051 176 E HA -0.193 4.157 4.350 0.000 0.000 0.192 176 E C 2.208 178.315 176.600 -0.822 0.000 0.991 176 E CA 1.698 57.740 56.400 -0.595 0.000 0.799 176 E CB -0.034 29.267 29.700 -0.664 0.000 0.748 176 E HN 0.439 nan 8.360 nan 0.000 0.449 177 F N -1.165 118.436 119.950 -0.581 0.000 2.123 177 F HA -0.092 4.435 4.527 0.000 0.000 0.289 177 F C 1.834 177.317 175.800 -0.528 0.000 1.099 177 F CA 0.443 57.987 58.000 -0.759 0.000 1.234 177 F CB -0.092 38.275 39.000 -1.055 0.000 1.034 177 F HN 0.031 nan 8.300 nan 0.000 0.479 178 Y N -1.022 119.411 120.300 0.221 0.000 2.462 178 Y HA 0.122 4.672 4.550 0.000 0.000 0.261 178 Y C 1.461 177.454 175.900 0.155 0.000 1.146 178 Y CA -0.101 58.117 58.100 0.196 0.000 1.283 178 Y CB -0.072 38.511 38.460 0.205 0.000 1.090 178 Y HN 0.054 nan 8.280 nan 0.000 0.526 179 L N -2.023 119.329 121.223 0.215 0.000 2.519 179 L HA 0.194 4.534 4.340 0.000 0.000 0.194 179 L C 2.191 179.200 176.870 0.232 0.000 1.072 179 L CA 1.125 56.104 54.840 0.232 0.000 0.845 179 L CB -0.767 41.457 42.059 0.275 0.000 1.138 179 L HN -0.022 nan 8.230 nan 0.000 0.487 180 S N -1.141 114.626 115.700 0.113 0.000 2.335 180 S HA -0.160 4.310 4.470 0.000 0.000 0.216 180 S C 2.022 176.902 174.600 0.466 0.000 1.032 180 S CA 1.543 59.876 58.200 0.223 0.000 1.000 180 S CB -0.408 62.768 63.200 -0.041 0.000 0.928 180 S HN 0.500 nan 8.310 nan 0.000 0.434 181 Y N 1.644 122.153 120.300 0.347 0.000 2.128 181 Y HA 0.003 4.553 4.550 0.000 0.000 0.284 181 Y C -0.426 175.479 175.900 0.008 0.000 1.154 181 Y CA 0.601 58.854 58.100 0.255 0.000 1.149 181 Y CB -2.425 36.163 38.460 0.213 0.000 0.976 181 Y HN 0.352 nan 8.280 nan 0.000 0.505 182 P HA -0.192 nan 4.420 nan 0.000 0.213 182 P C 1.945 179.356 177.300 0.186 0.000 1.170 182 P CA 1.786 64.991 63.100 0.174 0.000 0.902 182 P CB -0.135 31.668 31.700 0.171 0.000 0.789 183 I N -1.623 119.096 120.570 0.248 0.000 2.143 183 I HA -0.336 3.834 4.170 0.000 0.000 0.245 183 I C 2.542 178.931 176.117 0.453 0.000 1.068 183 I CA 2.120 63.606 61.300 0.311 0.000 1.326 183 I CB -0.658 37.563 38.000 0.368 0.000 1.028 183 I HN 0.066 nan 8.210 nan 0.000 0.412 184 Y N 0.744 121.307 120.300 0.439 0.000 2.420 184 Y HA 0.023 4.573 4.550 0.000 0.000 0.292 184 Y C 2.215 178.435 175.900 0.532 0.000 1.119 184 Y CA 0.802 59.173 58.100 0.451 0.000 1.229 184 Y CB -0.751 37.896 38.460 0.311 0.000 1.026 184 Y HN 0.231 nan 8.280 nan 0.000 0.554 185 I N -0.159 120.272 120.570 -0.233 0.000 2.394 185 I HA -0.145 4.025 4.170 0.000 0.000 0.251 185 I C 1.785 178.204 176.117 0.503 0.000 1.136 185 I CA 1.574 62.939 61.300 0.108 0.000 1.425 185 I CB -0.396 37.624 38.000 0.034 0.000 1.079 185 I HN 0.231 nan 8.210 nan 0.000 0.425 186 I N 1.365 122.223 120.570 0.480 0.000 2.202 186 I HA -0.223 3.947 4.170 0.000 0.000 0.242 186 I C 2.515 179.041 176.117 0.683 0.000 1.091 186 I CA 1.822 63.511 61.300 0.650 0.000 1.368 186 I CB -0.850 37.340 38.000 0.317 0.000 1.058 186 I HN 0.274 nan 8.210 nan 0.000 0.410 187 T N 0.650 115.583 114.554 0.631 0.000 2.684 187 T HA -0.168 4.182 4.350 0.000 0.000 0.267 187 T C 1.979 177.012 174.700 0.554 0.000 1.036 187 T CA 1.526 64.058 62.100 0.719 0.000 1.148 187 T CB -1.006 68.376 68.868 0.857 0.000 0.863 187 T HN 0.588 nan 8.240 nan 0.000 0.436 188 G N 0.981 110.089 108.800 0.514 0.000 2.628 188 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 188 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 188 G C 1.274 176.076 174.900 -0.163 0.000 1.240 188 G CA 0.853 45.824 45.100 -0.215 0.000 0.792 188 G HN 0.451 nan 8.290 nan 0.000 0.593 189 F N 1.855 121.750 119.950 -0.091 0.000 2.063 189 F HA -0.140 4.387 4.527 0.000 0.000 0.298 189 F C 3.197 178.885 175.800 -0.187 0.000 1.109 189 F CA 1.459 59.283 58.000 -0.293 0.000 1.212 189 F CB -0.459 38.046 39.000 -0.825 0.000 0.973 189 F HN 0.260 nan 8.300 nan 0.000 0.480 190 A N 0.069 122.969 122.820 0.134 0.000 1.903 190 A HA -0.254 4.066 4.320 0.000 0.000 0.219 190 A C 2.401 179.708 177.584 -0.463 0.000 1.191 190 A CA 2.359 54.291 52.037 -0.176 0.000 0.638 190 A CB -1.510 17.226 19.000 -0.441 0.000 0.823 190 A HN 0.387 nan 8.150 nan 0.000 0.451 191 A N -1.179 121.456 122.820 -0.310 0.000 1.873 191 A HA -0.118 4.202 4.320 0.000 0.000 0.218 191 A C 2.111 179.846 177.584 0.253 0.000 1.193 191 A CA 1.866 53.894 52.037 -0.015 0.000 0.629 191 A CB -0.897 18.194 19.000 0.151 0.000 0.826 191 A HN 0.822 nan 8.150 nan 0.000 0.447 192 F N 0.709 120.719 119.950 0.100 0.000 2.069 192 F HA -0.219 4.308 4.527 0.000 0.000 0.298 192 F C 1.985 177.731 175.800 -0.089 0.000 1.113 192 F CA 2.149 60.218 58.000 0.116 0.000 1.214 192 F CB -0.330 38.647 39.000 -0.040 0.000 0.978 192 F HN 0.202 nan 8.300 nan 0.000 0.474 193 I N -0.911 119.695 120.570 0.060 0.000 2.179 193 I HA -0.318 3.852 4.170 0.000 0.000 0.242 193 I C 2.265 178.361 176.117 -0.034 0.000 1.088 193 I CA 1.777 63.082 61.300 0.008 0.000 1.357 193 I CB -0.968 37.123 38.000 0.151 0.000 1.051 193 I HN 0.264 nan 8.210 nan 0.000 0.409 194 Y N 1.862 122.093 120.300 -0.115 0.000 2.040 194 Y HA -0.414 4.136 4.550 0.000 0.000 0.275 194 Y C 2.611 178.504 175.900 -0.010 0.000 1.171 194 Y CA 2.072 60.160 58.100 -0.021 0.000 1.123 194 Y CB -0.414 38.025 38.460 -0.035 0.000 0.963 194 Y HN 0.132 nan 8.280 nan 0.000 0.493 195 A N 0.390 123.194 122.820 -0.027 0.000 1.908 195 A HA -0.213 4.107 4.320 0.000 0.000 0.218 195 A C 2.278 179.725 177.584 -0.228 0.000 1.181 195 A CA 1.899 53.814 52.037 -0.203 0.000 0.627 195 A CB -0.722 17.986 19.000 -0.485 0.000 0.818 195 A HN 0.427 nan 8.150 nan 0.000 0.445 196 K N -0.320 119.782 120.400 -0.495 0.000 2.147 196 K HA -0.121 4.199 4.320 0.000 0.000 0.205 196 K C 1.807 178.275 176.600 -0.220 0.000 1.049 196 K CA 1.925 57.948 56.287 -0.440 0.000 0.936 196 K CB -0.357 31.787 32.500 -0.593 0.000 0.722 196 K HN 0.691 nan 8.250 nan 0.000 0.446 197 T N -3.435 110.981 114.554 -0.229 0.000 3.054 197 T HA 0.209 4.559 4.350 0.000 0.000 0.255 197 T C 1.711 176.244 174.700 -0.280 0.000 1.035 197 T CA -0.208 61.742 62.100 -0.250 0.000 0.941 197 T CB 0.518 69.234 68.868 -0.254 0.000 1.026 197 T HN -0.034 nan 8.240 nan 0.000 0.533 198 R N -0.421 119.876 120.500 -0.340 0.000 2.167 198 R HA 0.532 4.872 4.340 0.000 0.000 0.195 198 R C -0.472 175.698 176.300 -0.217 0.000 1.027 198 R CA 0.202 56.074 56.100 -0.381 0.000 1.114 198 R CB -0.058 29.723 30.300 -0.864 0.000 1.075 198 R HN 0.235 nan 8.270 nan 0.000 0.538 199 L N 2.089 123.219 121.223 -0.156 0.000 2.309 199 L HA 0.401 4.741 4.340 0.000 0.000 0.282 199 L C -1.812 174.979 176.870 -0.131 0.000 1.036 199 L CA -1.796 52.981 54.840 -0.104 0.000 0.806 199 L CB 1.585 43.590 42.059 -0.090 0.000 1.220 199 L HN 0.082 nan 8.230 nan 0.000 0.429 200 P HA -0.038 nan 4.420 nan 0.000 0.255 200 P C 1.045 178.275 177.300 -0.117 0.000 1.248 200 P CA 0.234 63.270 63.100 -0.107 0.000 0.807 200 P CB 0.134 31.792 31.700 -0.071 0.000 1.150 201 F N 0.551 120.222 119.950 -0.465 0.000 2.802 201 F HA 0.218 4.745 4.527 0.000 0.000 0.300 201 F C 0.256 175.561 175.800 -0.824 0.000 1.168 201 F CA -0.613 57.004 58.000 -0.639 0.000 1.433 201 F CB -0.584 37.947 39.000 -0.781 0.000 1.115 201 F HN -0.258 nan 8.300 nan 0.000 0.582 202 F N 0.743 120.508 119.950 -0.309 0.000 2.438 202 F HA 0.522 5.049 4.527 0.000 0.000 0.315 202 F C 0.962 176.563 175.800 -0.331 0.000 1.258 202 F CA -0.841 56.886 58.000 -0.455 0.000 1.180 202 F CB -0.627 38.067 39.000 -0.510 0.000 1.412 202 F HN -0.026 nan 8.300 nan 0.000 0.544 232 T N 4.080 118.598 114.554 -0.060 0.000 3.842 232 T HA 0.041 4.391 4.350 0.000 0.000 0.267 232 T C 1.361 176.021 174.700 -0.067 0.000 1.173 232 T CA -0.154 61.947 62.100 0.002 0.000 1.142 232 T CB -0.848 68.129 68.868 0.181 0.000 1.191 232 T HN 0.304 nan 8.240 nan 0.000 0.895 233 F N -0.056 119.834 119.950 -0.100 0.000 2.202 233 F HA -0.002 4.525 4.527 0.000 0.000 0.301 233 F C 1.950 177.758 175.800 0.013 0.000 1.082 233 F CA 0.451 58.421 58.000 -0.051 0.000 1.313 233 F CB -0.508 38.455 39.000 -0.063 0.000 1.024 233 F HN 0.470 nan 8.300 nan 0.000 0.495 234 W N 0.028 121.204 121.300 -0.206 0.000 2.285 234 W HA -0.312 4.348 4.660 0.000 0.000 0.333 234 W C 2.324 178.854 176.519 0.018 0.000 1.290 234 W CA 1.381 58.652 57.345 -0.123 0.000 1.234 234 W CB -1.661 27.730 29.460 -0.115 0.000 1.154 234 W HN -0.018 nan 8.180 nan 0.000 0.463 235 F N 0.051 120.111 119.950 0.183 0.000 2.549 235 F HA -0.227 4.300 4.527 0.000 0.000 0.295 235 F C 2.042 177.873 175.800 0.052 0.000 1.124 235 F CA 1.706 59.754 58.000 0.080 0.000 1.482 235 F CB -0.480 38.557 39.000 0.061 0.000 1.108 235 F HN -0.063 nan 8.300 nan 0.000 0.602 236 M N -0.141 119.604 119.600 0.242 0.000 3.058 236 M HA 0.119 4.599 4.480 0.000 0.000 0.242 236 M C 1.836 178.282 176.300 0.243 0.000 1.512 236 M CA 1.494 56.920 55.300 0.210 0.000 1.274 236 M CB -0.685 32.057 32.600 0.237 0.000 1.179 236 M HN -0.019 nan 8.290 nan 0.000 0.573 237 E N 1.401 121.738 120.200 0.228 0.000 2.147 237 E HA -0.282 4.068 4.350 0.000 0.000 0.199 237 E C 1.418 178.125 176.600 0.178 0.000 1.005 237 E CA 2.281 58.800 56.400 0.199 0.000 0.810 237 E CB -0.976 28.812 29.700 0.146 0.000 0.736 237 E HN 0.843 nan 8.360 nan 0.000 0.460 238 E N 0.144 120.373 120.200 0.047 0.000 2.431 238 E HA 0.086 4.436 4.350 0.000 0.000 0.200 238 E C 0.421 177.011 176.600 -0.017 0.000 0.995 238 E CA -0.111 56.270 56.400 -0.033 0.000 0.915 238 E CB 0.044 29.615 29.700 -0.216 0.000 0.930 238 E HN 0.094 nan 8.360 nan 0.000 0.496 239 L N 1.800 123.011 121.223 -0.020 0.000 2.505 239 L HA 0.180 4.520 4.340 0.000 0.000 0.275 239 L C -0.783 175.974 176.870 -0.188 0.000 1.264 239 L CA 0.808 55.589 54.840 -0.099 0.000 1.148 239 L CB -1.416 40.581 42.059 -0.104 0.000 1.377 239 L HN 0.274 nan 8.230 nan 0.000 0.442 240 F N 0.830 120.737 119.950 -0.071 0.000 2.420 240 F HA 0.019 4.546 4.527 0.000 0.000 0.353 240 F C 0.525 176.282 175.800 -0.072 0.000 1.306 240 F CA -0.148 57.814 58.000 -0.063 0.000 0.991 240 F CB -0.056 38.914 39.000 -0.049 0.000 1.563 240 F HN 0.059 nan 8.300 nan 0.000 0.481 241 V N 0.591 120.523 119.914 0.030 0.000 2.398 241 V HA 0.393 4.513 4.120 0.000 0.000 0.236 241 V C 1.686 177.756 176.094 -0.041 0.000 1.054 241 V CA 1.663 63.961 62.300 -0.004 0.000 1.060 241 V CB 0.723 32.524 31.823 -0.037 0.000 0.707 241 V HN 0.188 nan 8.190 nan 0.000 0.480 242 A N 0.259 123.019 122.820 -0.101 0.000 2.465 242 A HA 0.491 4.811 4.320 0.000 0.000 0.255 242 A C -1.985 175.462 177.584 -0.229 0.000 1.274 242 A CA -0.653 51.293 52.037 -0.152 0.000 0.920 242 A CB -0.807 18.104 19.000 -0.149 0.000 1.033 242 A HN 0.573 nan 8.150 nan 0.000 0.516 243 P HA 0.193 nan 4.420 nan 0.000 0.268 243 P C 0.381 177.553 177.300 -0.214 0.000 1.205 243 P CA 0.261 63.178 63.100 -0.306 0.000 0.771 243 P CB 0.485 31.798 31.700 -0.645 0.000 0.858 244 L N 0.418 121.570 121.223 -0.118 0.000 4.192 244 L HA -0.216 4.124 4.340 0.000 0.000 0.403 244 L C 1.444 178.191 176.870 -0.205 0.000 1.163 244 L CA 0.978 55.803 54.840 -0.024 0.000 0.937 244 L CB -2.491 39.579 42.059 0.018 0.000 2.134 244 L HN 0.750 nan 8.230 nan 0.000 0.754 245 H N -0.910 117.892 119.070 -0.447 0.000 2.357 245 H HA -0.207 4.349 4.556 0.000 0.000 0.301 245 H C 2.064 177.322 175.328 -0.117 0.000 1.082 245 H CA 2.309 57.937 56.048 -0.699 0.000 1.342 245 H CB -0.209 29.243 29.762 -0.516 0.000 1.389 245 H HN 0.490 nan 8.280 nan 0.000 0.511 246 Y N 1.412 121.548 120.300 -0.275 0.000 2.132 246 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 246 Y C 2.748 178.654 175.900 0.010 0.000 1.193 246 Y CA 1.895 59.878 58.100 -0.194 0.000 1.157 246 Y CB -0.862 37.575 38.460 -0.037 0.000 0.966 246 Y HN 0.414 nan 8.280 nan 0.000 0.511 247 G N -0.071 108.774 108.800 0.076 0.000 2.679 247 G HA2 -0.411 3.549 3.960 0.000 0.000 0.222 247 G HA3 -0.411 3.549 3.960 0.000 0.000 0.222 247 G C 1.382 176.483 174.900 0.334 0.000 1.164 247 G CA 1.372 46.626 45.100 0.257 0.000 0.769 247 G HN 0.587 nan 8.290 nan 0.000 0.610 248 F N 0.795 120.874 119.950 0.215 0.000 2.645 248 F HA 0.376 4.903 4.527 0.000 0.000 0.300 248 F C 1.467 177.334 175.800 0.113 0.000 1.115 248 F CA -0.266 57.932 58.000 0.329 0.000 1.355 248 F CB 0.700 40.066 39.000 0.610 0.000 1.026 248 F HN -0.031 nan 8.300 nan 0.000 0.536 249 V N 0.865 120.603 119.914 -0.293 0.000 3.649 249 V HA -0.027 4.093 4.120 0.000 0.000 0.275 249 V C 1.538 177.495 176.094 -0.229 0.000 1.281 249 V CA 0.734 62.842 62.300 -0.321 0.000 1.143 249 V CB 0.196 31.882 31.823 -0.228 0.000 0.892 249 V HN 0.532 nan 8.190 nan 0.000 0.441 250 I N -1.378 119.048 120.570 -0.240 0.000 3.971 250 I HA 0.120 4.290 4.170 0.000 0.000 0.303 250 I C 1.870 178.056 176.117 0.115 0.000 1.233 250 I CA 0.579 61.834 61.300 -0.076 0.000 1.346 250 I CB 0.467 38.323 38.000 -0.240 0.000 1.273 250 I HN 0.329 nan 8.210 nan 0.000 0.448 251 F N 1.704 121.705 119.950 0.086 0.000 2.234 251 F HA -0.042 4.485 4.527 0.000 0.000 0.299 251 F C 2.013 177.833 175.800 0.033 0.000 1.087 251 F CA 1.407 59.512 58.000 0.176 0.000 1.340 251 F CB 0.085 39.325 39.000 0.400 0.000 1.031 251 F HN 0.067 nan 8.300 nan 0.000 0.500 252 G N -1.567 107.227 108.800 -0.010 0.000 2.744 252 G HA2 -0.244 3.716 3.960 0.000 0.000 0.211 252 G HA3 -0.244 3.716 3.960 0.000 0.000 0.211 252 G C 0.023 174.882 174.900 -0.069 0.000 1.143 252 G CA -0.018 44.730 45.100 -0.588 0.000 0.788 252 G HN 0.522 nan 8.290 nan 0.000 0.534 253 W N 0.447 121.662 121.300 -0.142 0.000 1.023 253 W HA 0.487 5.147 4.660 0.000 0.000 0.305 253 W C 0.349 176.865 176.519 -0.004 0.000 0.850 253 W CA -0.603 56.706 57.345 -0.059 0.000 1.790 253 W CB 0.177 29.603 29.460 -0.057 0.000 1.654 253 W HN -0.149 nan 8.180 nan 0.000 0.495 254 L N 1.520 122.597 121.223 -0.243 0.000 2.253 254 L HA 0.246 4.586 4.340 0.000 0.000 0.205 254 L C 2.299 178.806 176.870 -0.604 0.000 1.078 254 L CA 1.788 56.374 54.840 -0.423 0.000 0.805 254 L CB -1.479 40.469 42.059 -0.185 0.000 0.963 254 L HN 0.247 nan 8.230 nan 0.000 0.459 255 A N 0.536 123.147 122.820 -0.347 0.000 4.264 255 A HA -0.346 3.974 4.320 0.000 0.000 0.855 255 A C 1.900 179.256 177.584 -0.380 0.000 1.351 255 A CA 2.199 54.085 52.037 -0.251 0.000 2.862 255 A CB -1.535 17.412 19.000 -0.088 0.000 1.560 255 A HN 0.351 nan 8.150 nan 0.000 0.906 256 L N -0.800 120.247 121.223 -0.292 0.000 2.349 256 L HA -0.146 4.194 4.340 0.000 0.000 0.220 256 L C 2.879 179.631 176.870 -0.196 0.000 1.130 256 L CA 2.335 57.126 54.840 -0.080 0.000 0.791 256 L CB -1.520 40.657 42.059 0.197 0.000 0.918 256 L HN 0.799 nan 8.230 nan 0.000 0.444 257 A N -0.282 122.158 122.820 -0.633 0.000 1.927 257 A HA -0.175 4.145 4.320 0.000 0.000 0.220 257 A C 1.249 178.664 177.584 -0.281 0.000 1.185 257 A CA 1.557 53.250 52.037 -0.573 0.000 0.639 257 A CB -0.606 17.790 19.000 -1.007 0.000 0.820 257 A HN 0.249 nan 8.150 nan 0.000 0.451 258 V N 0.345 120.108 119.914 -0.252 0.000 2.247 258 V HA 0.551 4.671 4.120 0.000 0.000 0.262 258 V C -0.173 175.875 176.094 -0.076 0.000 1.096 258 V CA 0.591 62.813 62.300 -0.130 0.000 0.895 258 V CB -0.722 31.046 31.823 -0.092 0.000 1.141 258 V HN 0.785 nan 8.190 nan 0.000 0.478 259 M N 0.000 119.567 119.600 -0.055 0.000 2.572 259 M HA 0.000 4.480 4.480 0.000 0.000 0.227 259 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 259 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411