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 1kyo_1_E DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.619 176.600 0.031 0.000 0.988 31 K CA 0.000 56.298 56.287 0.018 0.000 0.838 31 K CB 0.000 32.505 32.500 0.008 0.000 1.064 32 S N 1.145 116.875 115.700 0.051 0.000 2.565 32 S HA 0.155 4.625 4.470 0.001 0.000 0.276 32 S C 1.463 176.108 174.600 0.075 0.000 1.326 32 S CA 0.461 58.714 58.200 0.089 0.000 1.045 32 S CB 0.711 63.992 63.200 0.135 0.000 0.918 32 S HN 0.573 nan 8.310 nan 0.000 0.505 33 T N 2.633 117.212 114.554 0.042 0.000 3.007 33 T HA -0.068 4.282 4.350 0.001 0.000 0.270 33 T C 1.144 175.765 174.700 -0.133 0.000 1.107 33 T CA 1.046 63.101 62.100 -0.076 0.000 1.118 33 T CB -0.543 68.222 68.868 -0.170 0.000 0.889 33 T HN 0.752 nan 8.240 nan 0.000 0.506 34 Y N 1.125 121.436 120.300 0.018 0.000 2.519 34 Y HA 0.264 4.814 4.550 0.001 0.000 0.287 34 Y C 1.472 177.386 175.900 0.023 0.000 1.128 34 Y CA -0.178 57.934 58.100 0.020 0.000 1.282 34 Y CB 0.113 38.581 38.460 0.015 0.000 1.027 34 Y HN -0.047 nan 8.280 nan 0.000 0.551 35 R N 1.575 122.164 120.500 0.148 0.000 2.608 35 R HA 0.143 4.483 4.340 0.001 0.000 0.277 35 R C -0.269 176.067 176.300 0.061 0.000 1.341 35 R CA -0.015 56.140 56.100 0.091 0.000 1.199 35 R CB -0.539 29.802 30.300 0.067 0.000 1.156 35 R HN 0.041 nan 8.270 nan 0.000 0.558 36 T N 4.603 119.201 114.554 0.075 0.000 2.902 36 T HA 0.095 4.446 4.350 0.001 0.000 0.301 36 T C -1.569 173.165 174.700 0.057 0.000 1.012 36 T CA -0.623 61.531 62.100 0.090 0.000 1.151 36 T CB 0.425 69.374 68.868 0.134 0.000 0.946 36 T HN 0.265 nan 8.240 nan 0.000 0.542 37 P HA 0.026 nan 4.420 nan 0.000 0.273 37 P C 0.100 177.269 177.300 -0.219 0.000 1.252 37 P CA -0.433 62.570 63.100 -0.160 0.000 0.809 37 P CB 0.414 31.927 31.700 -0.311 0.000 1.017 38 N N 0.730 119.245 118.700 -0.307 0.000 2.422 38 N HA 0.129 4.870 4.740 0.001 0.000 0.266 38 N C -0.668 174.617 175.510 -0.374 0.000 1.007 38 N CA -0.152 52.769 53.050 -0.215 0.000 0.941 38 N CB 0.142 38.557 38.487 -0.119 0.000 1.115 38 N HN 0.226 nan 8.380 nan 0.000 0.492 39 F N 1.168 121.120 119.950 0.004 0.000 2.668 39 F HA 0.244 4.771 4.527 0.001 0.000 0.301 39 F C 1.293 177.095 175.800 0.003 0.000 1.106 39 F CA -0.551 57.450 58.000 0.003 0.000 1.289 39 F CB 0.596 39.598 39.000 0.003 0.000 1.006 39 F HN 0.419 nan 8.300 nan 0.000 0.535 40 D N 0.932 121.399 120.400 0.112 0.000 2.403 40 D HA -0.131 4.510 4.640 0.001 0.000 0.227 40 D C 1.521 177.854 176.300 0.056 0.000 0.995 40 D CA 1.027 55.072 54.000 0.074 0.000 0.928 40 D CB -0.036 40.789 40.800 0.042 0.000 0.887 40 D HN 0.478 nan 8.370 nan 0.000 0.529 41 D N -0.245 120.190 120.400 0.058 0.000 2.301 41 D HA -0.090 4.551 4.640 0.001 0.000 0.206 41 D C 1.947 178.284 176.300 0.062 0.000 0.979 41 D CA 0.460 54.487 54.000 0.045 0.000 0.874 41 D CB -0.156 40.659 40.800 0.026 0.000 0.968 41 D HN 0.270 nan 8.370 nan 0.000 0.510 42 V N -1.652 118.322 119.914 0.098 0.000 3.307 42 V HA 0.257 4.378 4.120 0.001 0.000 0.244 42 V C 1.306 177.444 176.094 0.074 0.000 1.196 42 V CA -0.389 61.966 62.300 0.093 0.000 1.132 42 V CB -0.365 31.533 31.823 0.125 0.000 0.875 42 V HN -0.042 nan 8.190 nan 0.000 0.468 43 L N 3.808 125.085 121.223 0.091 0.000 2.562 43 L HA 0.146 4.486 4.340 0.001 0.000 0.271 43 L C 0.709 177.599 176.870 0.033 0.000 1.167 43 L CA 0.191 55.063 54.840 0.053 0.000 0.917 43 L CB 0.402 42.505 42.059 0.072 0.000 1.187 43 L HN 0.486 nan 8.230 nan 0.000 0.482 44 K N 3.204 123.612 120.400 0.014 0.000 2.350 44 K HA 0.093 4.414 4.320 0.001 0.000 0.279 44 K C -0.155 176.444 176.600 -0.001 0.000 1.027 44 K CA -0.445 55.845 56.287 0.004 0.000 0.969 44 K CB 0.833 33.328 32.500 -0.008 0.000 0.954 44 K HN 0.400 nan 8.250 nan 0.000 0.474 45 E N 3.060 123.259 120.200 -0.001 0.000 1.944 45 E HA 0.003 4.353 4.350 0.001 0.000 0.272 45 E C -0.725 175.866 176.600 -0.014 0.000 1.195 45 E CA -0.411 55.986 56.400 -0.004 0.000 0.926 45 E CB 0.135 29.834 29.700 -0.000 0.000 1.051 45 E HN 0.417 nan 8.360 nan 0.000 0.404 46 N N 3.181 121.870 118.700 -0.018 0.000 2.454 46 N HA 0.030 4.770 4.740 0.001 0.000 0.260 46 N C -0.007 175.487 175.510 -0.027 0.000 1.218 46 N CA 0.429 53.462 53.050 -0.028 0.000 0.904 46 N CB 0.624 39.093 38.487 -0.029 0.000 1.065 46 N HN 0.552 nan 8.380 nan 0.000 0.462 47 N N 0.546 119.225 118.700 -0.035 0.000 1.900 47 N HA -0.041 4.699 4.740 0.001 0.000 0.227 47 N C -1.171 174.312 175.510 -0.044 0.000 1.411 47 N CA -0.002 53.028 53.050 -0.033 0.000 0.780 47 N CB 1.129 39.598 38.487 -0.029 0.000 1.082 47 N HN 0.451 nan 8.380 nan 0.000 0.505 48 D N 0.842 121.208 120.400 -0.056 0.000 2.714 48 D HA 0.390 5.031 4.640 0.001 0.000 0.264 48 D C 0.885 177.136 176.300 -0.081 0.000 1.231 48 D CA -0.282 53.673 54.000 -0.074 0.000 0.802 48 D CB 0.586 41.328 40.800 -0.096 0.000 1.319 48 D HN 0.090 nan 8.370 nan 0.000 0.528 49 A N 1.832 124.613 122.820 -0.065 0.000 1.915 49 A HA -0.191 4.130 4.320 0.001 0.000 0.220 49 A C 1.074 178.607 177.584 -0.085 0.000 1.198 49 A CA 1.344 53.342 52.037 -0.064 0.000 0.647 49 A CB -0.142 18.828 19.000 -0.050 0.000 0.825 49 A HN 0.430 nan 8.150 nan 0.000 0.456 50 D N -0.709 119.635 120.400 -0.094 0.000 2.896 50 D HA 0.202 4.842 4.640 0.001 0.000 0.240 50 D C 0.909 177.113 176.300 -0.160 0.000 1.193 50 D CA 0.039 53.967 54.000 -0.120 0.000 0.983 50 D CB 0.810 41.550 40.800 -0.100 0.000 1.074 50 D HN 0.201 nan 8.370 nan 0.000 0.496 51 K N 0.131 120.425 120.400 -0.177 0.000 2.225 51 K HA 0.095 4.416 4.320 0.001 0.000 0.204 51 K C 1.962 178.412 176.600 -0.250 0.000 1.047 51 K CA 0.439 56.566 56.287 -0.268 0.000 0.970 51 K CB -0.425 31.921 32.500 -0.256 0.000 0.939 51 K HN 0.272 nan 8.250 nan 0.000 0.472 52 G N 1.790 110.503 108.800 -0.145 0.000 2.469 52 G HA2 -0.305 3.655 3.960 0.001 0.000 0.219 52 G HA3 -0.305 3.655 3.960 0.001 0.000 0.219 52 G C 1.712 176.553 174.900 -0.098 0.000 1.150 52 G CA 1.239 46.300 45.100 -0.066 0.000 0.763 52 G HN 0.352 nan 8.290 nan 0.000 0.561 53 R N 0.286 120.658 120.500 -0.213 0.000 2.066 53 R HA -0.042 4.298 4.340 0.001 0.000 0.232 53 R C 2.649 178.701 176.300 -0.414 0.000 1.131 53 R CA 1.811 57.638 56.100 -0.454 0.000 0.955 53 R CB -0.434 29.583 30.300 -0.472 0.000 0.851 53 R HN 0.303 nan 8.270 nan 0.000 0.432 54 S N -0.012 115.564 115.700 -0.207 0.000 2.382 54 S HA -0.128 4.343 4.470 0.001 0.000 0.228 54 S C 1.609 176.300 174.600 0.152 0.000 1.027 54 S CA 0.945 59.113 58.200 -0.053 0.000 0.991 54 S CB -0.361 62.780 63.200 -0.098 0.000 0.823 54 S HN 0.350 nan 8.310 nan 0.000 0.469 55 Y N 1.703 121.999 120.300 -0.006 0.000 2.184 55 Y HA 0.083 4.634 4.550 0.001 0.000 0.290 55 Y C 2.728 178.713 175.900 0.142 0.000 1.129 55 Y CA -0.011 58.126 58.100 0.062 0.000 1.144 55 Y CB -1.360 37.111 38.460 0.019 0.000 0.995 55 Y HN 0.235 nan 8.280 nan 0.000 0.513 56 A N -0.246 122.727 122.820 0.255 0.000 1.851 56 A HA -0.230 4.090 4.320 0.001 0.000 0.216 56 A C 2.023 179.834 177.584 0.378 0.000 1.195 56 A CA 1.790 53.974 52.037 0.245 0.000 0.622 56 A CB -1.422 17.688 19.000 0.182 0.000 0.831 56 A HN 0.430 nan 8.150 nan 0.000 0.444 57 Y N -1.288 119.090 120.300 0.129 0.000 2.256 57 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 57 Y C 2.150 178.117 175.900 0.111 0.000 1.155 57 Y CA 0.473 58.631 58.100 0.097 0.000 1.203 57 Y CB -1.306 37.205 38.460 0.085 0.000 0.980 57 Y HN 0.476 nan 8.280 nan 0.000 0.530 58 F N -0.105 119.978 119.950 0.220 0.000 2.084 58 F HA -0.226 4.301 4.527 0.001 0.000 0.296 58 F C 2.203 178.056 175.800 0.089 0.000 1.111 58 F CA 1.396 59.477 58.000 0.135 0.000 1.224 58 F CB -0.343 38.736 39.000 0.132 0.000 0.991 58 F HN -0.146 nan 8.300 nan 0.000 0.471 59 M N 0.299 119.997 119.600 0.163 0.000 2.082 59 M HA -0.220 4.260 4.480 0.001 0.000 0.258 59 M C 2.232 178.485 176.300 -0.079 0.000 1.071 59 M CA 1.806 57.118 55.300 0.021 0.000 1.103 59 M CB -1.488 31.178 32.600 0.111 0.000 1.307 59 M HN 0.129 nan 8.290 nan 0.000 0.409 60 V N 0.445 120.361 119.914 0.005 0.000 2.252 60 V HA -0.242 3.879 4.120 0.001 0.000 0.249 60 V C 2.696 178.733 176.094 -0.095 0.000 1.056 60 V CA 2.289 64.572 62.300 -0.029 0.000 1.022 60 V CB -1.987 29.833 31.823 -0.004 0.000 0.641 60 V HN 0.650 nan 8.190 nan 0.000 0.445 61 G N -0.658 108.071 108.800 -0.118 0.000 2.422 61 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 61 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 61 G C 1.742 176.505 174.900 -0.228 0.000 1.146 61 G CA 1.069 46.077 45.100 -0.153 0.000 0.769 61 G HN 0.645 nan 8.290 nan 0.000 0.547 62 A N 0.404 122.988 122.820 -0.393 0.000 1.930 62 A HA 0.074 4.394 4.320 0.001 0.000 0.217 62 A C 2.331 179.788 177.584 -0.212 0.000 1.175 62 A CA 1.831 53.619 52.037 -0.414 0.000 0.627 62 A CB -0.363 18.217 19.000 -0.700 0.000 0.815 62 A HN 0.417 nan 8.150 nan 0.000 0.443 63 M N -0.201 119.301 119.600 -0.163 0.000 2.117 63 M HA -0.079 4.401 4.480 0.001 0.000 0.262 63 M C 2.062 178.313 176.300 -0.080 0.000 1.065 63 M CA 1.937 57.181 55.300 -0.094 0.000 1.114 63 M CB -0.431 32.130 32.600 -0.066 0.000 1.361 63 M HN 0.381 nan 8.290 nan 0.000 0.408 64 G N 1.108 109.855 108.800 -0.088 0.000 2.440 64 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 64 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 64 G C 1.429 176.290 174.900 -0.065 0.000 1.154 64 G CA 0.793 45.851 45.100 -0.070 0.000 0.767 64 G HN 0.443 nan 8.290 nan 0.000 0.552 65 L N 0.548 121.722 121.223 -0.082 0.000 1.970 65 L HA 0.007 4.348 4.340 0.001 0.000 0.212 65 L C 2.828 179.668 176.870 -0.050 0.000 1.071 65 L CA 1.723 56.523 54.840 -0.067 0.000 0.751 65 L CB -1.014 40.994 42.059 -0.085 0.000 0.889 65 L HN 0.244 nan 8.230 nan 0.000 0.432 66 L N -0.569 120.621 121.223 -0.055 0.000 2.191 66 L HA -0.200 4.140 4.340 0.001 0.000 0.212 66 L C 2.516 179.369 176.870 -0.028 0.000 1.103 66 L CA 1.084 55.901 54.840 -0.038 0.000 0.769 66 L CB -0.385 41.651 42.059 -0.038 0.000 0.908 66 L HN 0.275 nan 8.230 nan 0.000 0.438 67 S N -0.991 114.690 115.700 -0.031 0.000 2.387 67 S HA -0.117 4.354 4.470 0.001 0.000 0.226 67 S C 2.187 176.777 174.600 -0.016 0.000 1.026 67 S CA 1.225 59.412 58.200 -0.022 0.000 0.972 67 S CB 0.046 63.231 63.200 -0.025 0.000 0.814 67 S HN 0.358 nan 8.310 nan 0.000 0.477 68 S N 1.924 117.612 115.700 -0.021 0.000 2.368 68 S HA -0.033 4.438 4.470 0.001 0.000 0.225 68 S C 2.280 176.874 174.600 -0.010 0.000 1.030 68 S CA 0.975 59.166 58.200 -0.016 0.000 0.999 68 S CB -0.502 62.686 63.200 -0.020 0.000 0.844 68 S HN 0.596 nan 8.310 nan 0.000 0.459 69 A N 1.627 124.440 122.820 -0.013 0.000 1.877 69 A HA 0.034 4.355 4.320 0.001 0.000 0.216 69 A C 2.361 179.942 177.584 -0.004 0.000 1.186 69 A CA 1.801 53.832 52.037 -0.010 0.000 0.620 69 A CB -1.486 17.506 19.000 -0.013 0.000 0.822 69 A HN 0.521 nan 8.150 nan 0.000 0.443 70 G N -0.775 108.023 108.800 -0.005 0.000 2.422 70 G HA2 0.036 3.997 3.960 0.001 0.000 0.218 70 G HA3 0.036 3.997 3.960 0.001 0.000 0.218 70 G C 1.690 176.598 174.900 0.013 0.000 1.146 70 G CA 1.460 46.561 45.100 0.002 0.000 0.769 70 G HN 0.787 nan 8.290 nan 0.000 0.547 71 A N 0.815 123.642 122.820 0.012 0.000 1.855 71 A HA 0.040 4.361 4.320 0.001 0.000 0.215 71 A C 2.196 179.796 177.584 0.028 0.000 1.191 71 A CA 2.056 54.107 52.037 0.022 0.000 0.613 71 A CB -0.478 18.528 19.000 0.010 0.000 0.829 71 A HN 0.373 nan 8.150 nan 0.000 0.442 72 K N -0.275 120.134 120.400 0.015 0.000 2.074 72 K HA -0.157 4.164 4.320 0.001 0.000 0.209 72 K C 2.268 178.879 176.600 0.019 0.000 1.048 72 K CA 1.778 58.074 56.287 0.015 0.000 0.926 72 K CB -0.246 32.257 32.500 0.005 0.000 0.713 72 K HN 0.388 nan 8.250 nan 0.000 0.444 73 S N -0.217 115.490 115.700 0.012 0.000 2.368 73 S HA -0.111 4.359 4.470 0.001 0.000 0.225 73 S C 1.808 176.415 174.600 0.011 0.000 1.030 73 S CA 1.767 59.969 58.200 0.004 0.000 0.999 73 S CB -0.303 62.893 63.200 -0.006 0.000 0.844 73 S HN 0.483 nan 8.310 nan 0.000 0.459 74 T N 1.836 116.416 114.554 0.044 0.000 2.674 74 T HA -0.070 4.281 4.350 0.001 0.000 0.265 74 T C 1.922 176.742 174.700 0.199 0.000 1.039 74 T CA 1.348 63.509 62.100 0.102 0.000 1.150 74 T CB -0.523 68.444 68.868 0.166 0.000 0.864 74 T HN 0.171 nan 8.240 nan 0.000 0.427 75 V N 1.579 121.592 119.914 0.166 0.000 2.252 75 V HA -0.244 3.876 4.120 0.001 0.000 0.249 75 V C 2.499 178.675 176.094 0.137 0.000 1.056 75 V CA 1.941 64.342 62.300 0.167 0.000 1.022 75 V CB -0.664 31.207 31.823 0.080 0.000 0.641 75 V HN 0.553 nan 8.190 nan 0.000 0.445 76 E N -0.428 119.811 120.200 0.066 0.000 2.118 76 E HA -0.202 4.149 4.350 0.001 0.000 0.195 76 E C 2.250 178.854 176.600 0.007 0.000 0.992 76 E CA 1.787 58.206 56.400 0.032 0.000 0.804 76 E CB -0.301 29.404 29.700 0.008 0.000 0.741 76 E HN 0.623 nan 8.360 nan 0.000 0.458 77 T N 0.525 115.057 114.554 -0.038 0.000 2.674 77 T HA -0.154 4.197 4.350 0.001 0.000 0.265 77 T C 1.466 176.063 174.700 -0.172 0.000 1.039 77 T CA 1.242 63.248 62.100 -0.157 0.000 1.150 77 T CB -0.367 68.315 68.868 -0.309 0.000 0.864 77 T HN 0.084 nan 8.240 nan 0.000 0.427 78 F N 0.977 120.920 119.950 -0.012 0.000 2.075 78 F HA 0.059 4.586 4.527 0.001 0.000 0.297 78 F C 2.311 178.103 175.800 -0.013 0.000 1.113 78 F CA 0.655 58.648 58.000 -0.012 0.000 1.218 78 F CB -0.764 38.229 39.000 -0.012 0.000 0.984 78 F HN 0.085 nan 8.300 nan 0.000 0.472 79 I N 0.053 120.733 120.570 0.184 0.000 2.087 79 I HA -0.387 3.784 4.170 0.001 0.000 0.240 79 I C 2.517 178.665 176.117 0.050 0.000 1.054 79 I CA 2.008 63.364 61.300 0.093 0.000 1.311 79 I CB -0.846 37.191 38.000 0.062 0.000 1.024 79 I HN 0.210 nan 8.210 nan 0.000 0.402 80 S N 0.113 115.829 115.700 0.026 0.000 2.537 80 S HA -0.128 4.343 4.470 0.001 0.000 0.240 80 S C 1.826 176.423 174.600 -0.005 0.000 0.981 80 S CA 1.010 59.211 58.200 0.001 0.000 0.948 80 S CB -0.689 62.502 63.200 -0.014 0.000 0.759 80 S HN 0.580 nan 8.310 nan 0.000 0.531 81 S N 0.231 115.934 115.700 0.005 0.000 2.603 81 S HA 0.237 4.707 4.470 0.001 0.000 0.220 81 S C 1.454 176.063 174.600 0.014 0.000 0.967 81 S CA 0.056 58.256 58.200 0.001 0.000 0.920 81 S CB -0.468 62.734 63.200 0.004 0.000 0.773 81 S HN 0.561 nan 8.310 nan 0.000 0.529 82 M N 1.777 121.387 119.600 0.018 0.000 2.615 82 M HA 0.109 4.589 4.480 0.001 0.000 0.262 82 M C 1.059 177.357 176.300 -0.002 0.000 1.198 82 M CA 0.439 55.746 55.300 0.012 0.000 1.165 82 M CB 0.048 32.658 32.600 0.018 0.000 1.310 82 M HN 0.459 nan 8.290 nan 0.000 0.494 83 T N 0.643 115.194 114.554 -0.005 0.000 2.906 83 T HA 0.310 4.661 4.350 0.001 0.000 0.320 83 T C 0.482 175.171 174.700 -0.019 0.000 1.088 83 T CA -0.478 61.614 62.100 -0.014 0.000 1.120 83 T CB 0.515 69.375 68.868 -0.014 0.000 1.000 83 T HN 0.327 nan 8.240 nan 0.000 0.550 84 A N 3.528 126.333 122.820 -0.025 0.000 2.600 84 A HA 0.359 4.680 4.320 0.001 0.000 0.244 84 A C 1.199 178.766 177.584 -0.028 0.000 1.016 84 A CA 0.216 52.235 52.037 -0.030 0.000 0.778 84 A CB -1.027 17.950 19.000 -0.038 0.000 0.920 84 A HN 1.212 nan 8.150 nan 0.000 0.513 85 T N 1.130 115.668 114.554 -0.027 0.000 2.860 85 T HA 0.473 4.824 4.350 0.001 0.000 0.299 85 T C 1.588 176.271 174.700 -0.027 0.000 1.045 85 T CA -0.165 61.920 62.100 -0.025 0.000 1.071 85 T CB 1.103 69.957 68.868 -0.022 0.000 0.985 85 T HN 1.274 nan 8.240 nan 0.000 0.537 86 A N 2.095 124.900 122.820 -0.025 0.000 1.873 86 A HA -0.190 4.130 4.320 0.001 0.000 0.218 86 A C 2.041 179.610 177.584 -0.026 0.000 1.193 86 A CA 1.908 53.930 52.037 -0.024 0.000 0.629 86 A CB -1.095 17.892 19.000 -0.021 0.000 0.826 86 A HN 1.003 nan 8.150 nan 0.000 0.447 87 D N 0.330 120.715 120.400 -0.024 0.000 2.384 87 D HA -0.105 4.535 4.640 0.001 0.000 0.222 87 D C 1.446 177.727 176.300 -0.031 0.000 0.976 87 D CA 1.550 55.535 54.000 -0.025 0.000 0.915 87 D CB -0.753 40.034 40.800 -0.022 0.000 0.896 87 D HN 0.623 nan 8.370 nan 0.000 0.523 88 V N -2.664 117.229 119.914 -0.036 0.000 3.660 88 V HA 0.227 4.348 4.120 0.001 0.000 0.276 88 V C 1.727 177.787 176.094 -0.057 0.000 1.317 88 V CA -0.150 62.122 62.300 -0.046 0.000 1.097 88 V CB -0.693 31.102 31.823 -0.047 0.000 0.863 88 V HN 0.038 nan 8.190 nan 0.000 0.438 89 L N 2.144 123.337 121.223 -0.050 0.000 2.718 89 L HA 0.456 4.796 4.340 0.001 0.000 0.242 89 L C 1.448 178.285 176.870 -0.054 0.000 1.203 89 L CA 0.239 55.046 54.840 -0.055 0.000 1.011 89 L CB -0.632 41.401 42.059 -0.042 0.000 1.250 89 L HN 0.364 nan 8.230 nan 0.000 0.437 90 A N 1.566 124.352 122.820 -0.057 0.000 2.500 90 A HA 0.159 4.479 4.320 0.001 0.000 0.285 90 A C 0.482 178.029 177.584 -0.062 0.000 1.183 90 A CA -0.287 51.721 52.037 -0.050 0.000 0.851 90 A CB -0.399 18.572 19.000 -0.047 0.000 1.091 90 A HN 0.427 nan 8.150 nan 0.000 0.521 91 M N 4.411 123.989 119.600 -0.036 0.000 2.266 91 M HA 0.541 5.022 4.480 0.001 0.000 0.340 91 M C 0.129 176.441 176.300 0.021 0.000 1.486 91 M CA 0.073 55.362 55.300 -0.018 0.000 1.209 91 M CB -0.206 32.400 32.600 0.009 0.000 1.714 91 M HN 0.686 nan 8.290 nan 0.000 0.459 92 A N 4.430 127.264 122.820 0.023 0.000 2.257 92 A HA 0.896 5.217 4.320 0.001 0.000 0.290 92 A C -0.458 177.292 177.584 0.276 0.000 1.201 92 A CA -0.619 51.480 52.037 0.105 0.000 0.863 92 A CB 0.593 19.623 19.000 0.051 0.000 1.256 92 A HN 0.846 nan 8.150 nan 0.000 0.506 93 K N -1.798 118.761 120.400 0.265 0.000 2.583 93 K HA 0.502 4.822 4.320 0.001 0.000 0.260 93 K C -2.197 174.479 176.600 0.126 0.000 0.931 93 K CA -0.231 56.175 56.287 0.197 0.000 0.849 93 K CB 1.892 34.447 32.500 0.091 0.000 1.347 93 K HN 0.987 nan 8.250 nan 0.000 0.425 94 V N 2.845 122.777 119.914 0.029 0.000 2.876 94 V HA 0.595 4.716 4.120 0.001 0.000 0.312 94 V C -1.439 174.613 176.094 -0.070 0.000 1.085 94 V CA -0.387 61.916 62.300 0.005 0.000 0.945 94 V CB 2.036 33.894 31.823 0.057 0.000 1.017 94 V HN 0.857 nan 8.190 nan 0.000 0.428 95 E N 4.191 124.361 120.200 -0.050 0.000 2.145 95 E HA 0.566 4.917 4.350 0.001 0.000 0.270 95 E C -1.406 175.148 176.600 -0.076 0.000 0.906 95 E CA -0.533 55.825 56.400 -0.071 0.000 0.761 95 E CB 2.242 31.914 29.700 -0.046 0.000 1.116 95 E HN 0.524 nan 8.360 nan 0.000 0.408 96 V N 3.329 123.173 119.914 -0.116 0.000 2.417 96 V HA 0.166 4.286 4.120 0.001 0.000 0.291 96 V C 0.262 176.273 176.094 -0.138 0.000 1.024 96 V CA -0.943 61.284 62.300 -0.122 0.000 0.861 96 V CB 1.531 33.258 31.823 -0.161 0.000 0.985 96 V HN 0.679 nan 8.190 nan 0.000 0.436 97 N N 4.150 122.789 118.700 -0.102 0.000 2.466 97 N HA 0.162 4.903 4.740 0.001 0.000 0.263 97 N C 0.945 176.371 175.510 -0.141 0.000 1.178 97 N CA -0.331 52.663 53.050 -0.094 0.000 0.983 97 N CB 0.532 38.989 38.487 -0.049 0.000 1.331 97 N HN 0.691 nan 8.380 nan 0.000 0.500 98 L N 2.963 124.043 121.223 -0.238 0.000 2.131 98 L HA -0.145 4.195 4.340 0.001 0.000 0.210 98 L C 2.522 179.312 176.870 -0.134 0.000 1.092 98 L CA 0.895 55.479 54.840 -0.426 0.000 0.759 98 L CB -0.343 41.256 42.059 -0.766 0.000 0.903 98 L HN 0.578 nan 8.230 nan 0.000 0.435 99 A N 0.097 122.890 122.820 -0.045 0.000 2.019 99 A HA -0.133 4.188 4.320 0.001 0.000 0.219 99 A C 2.520 180.126 177.584 0.037 0.000 1.164 99 A CA 1.611 53.665 52.037 0.029 0.000 0.644 99 A CB -0.455 18.558 19.000 0.021 0.000 0.805 99 A HN 0.411 nan 8.150 nan 0.000 0.449 100 A N 0.222 123.050 122.820 0.014 0.000 1.872 100 A HA 0.150 4.471 4.320 0.001 0.000 0.214 100 A C 1.076 178.698 177.584 0.063 0.000 1.187 100 A CA 0.540 52.595 52.037 0.030 0.000 0.614 100 A CB -0.568 18.439 19.000 0.012 0.000 0.826 100 A HN 0.480 nan 8.150 nan 0.000 0.442 101 I N 1.847 122.466 120.570 0.081 0.000 2.872 101 I HA 0.012 4.182 4.170 0.001 0.000 0.287 101 I C -2.071 174.162 176.117 0.193 0.000 1.197 101 I CA -1.227 60.170 61.300 0.162 0.000 1.390 101 I CB 0.043 38.212 38.000 0.281 0.000 1.400 101 I HN 0.157 nan 8.210 nan 0.000 0.544 102 P HA 0.054 nan 4.420 nan 0.000 0.288 102 P C 0.543 178.069 177.300 0.377 0.000 1.291 102 P CA -0.497 62.731 63.100 0.214 0.000 0.766 102 P CB 0.615 32.391 31.700 0.126 0.000 1.242 103 L N 0.399 121.757 121.223 0.225 0.000 1.932 103 L HA 0.176 4.516 4.340 0.001 0.000 0.213 103 L C 1.771 178.632 176.870 -0.014 0.000 1.108 103 L CA 2.009 56.864 54.840 0.024 0.000 0.778 103 L CB -1.786 40.205 42.059 -0.114 0.000 0.891 103 L HN 0.443 nan 8.230 nan 0.000 0.436 104 G N 1.403 110.185 108.800 -0.029 0.000 3.180 104 G HA2 0.086 4.046 3.960 0.001 0.000 0.246 104 G HA3 0.086 4.046 3.960 0.001 0.000 0.246 104 G C -0.085 174.818 174.900 0.006 0.000 0.939 104 G CA -0.050 45.034 45.100 -0.027 0.000 1.920 104 G HN 0.121 nan 8.290 nan 0.000 0.612 105 K N 0.140 120.575 120.400 0.059 0.000 2.385 105 K HA 0.336 4.657 4.320 0.001 0.000 0.248 105 K C -0.740 175.923 176.600 0.106 0.000 0.955 105 K CA -0.901 55.426 56.287 0.068 0.000 0.816 105 K CB 2.058 34.610 32.500 0.087 0.000 1.250 105 K HN 0.163 nan 8.250 nan 0.000 0.434 106 N N -0.295 118.445 118.700 0.066 0.000 2.405 106 N HA 0.496 5.237 4.740 0.001 0.000 0.299 106 N C -1.402 174.148 175.510 0.067 0.000 1.075 106 N CA -0.674 52.427 53.050 0.086 0.000 0.884 106 N CB 2.202 40.701 38.487 0.020 0.000 1.194 106 N HN 0.146 nan 8.380 nan 0.000 0.491 107 V N 2.516 122.482 119.914 0.087 0.000 2.709 107 V HA 0.542 4.663 4.120 0.001 0.000 0.308 107 V C -1.237 174.901 176.094 0.073 0.000 1.062 107 V CA -0.499 61.843 62.300 0.069 0.000 0.901 107 V CB 1.768 33.640 31.823 0.081 0.000 1.003 107 V HN 0.337 nan 8.190 nan 0.000 0.425 108 V N 7.020 126.977 119.914 0.071 0.000 2.417 108 V HA 0.703 4.824 4.120 0.001 0.000 0.291 108 V C -0.210 175.949 176.094 0.110 0.000 1.024 108 V CA -0.337 62.045 62.300 0.137 0.000 0.861 108 V CB 1.710 33.620 31.823 0.146 0.000 0.985 108 V HN 0.911 nan 8.190 nan 0.000 0.436 109 V N 1.800 121.784 119.914 0.118 0.000 2.962 109 V HA 0.678 4.799 4.120 0.001 0.000 0.313 109 V C -0.557 175.600 176.094 0.104 0.000 1.099 109 V CA -1.107 61.243 62.300 0.083 0.000 0.971 109 V CB 1.998 33.849 31.823 0.047 0.000 1.028 109 V HN 0.805 nan 8.190 nan 0.000 0.430 110 K N 2.202 122.658 120.400 0.093 0.000 2.201 110 K HA 0.420 4.740 4.320 0.001 0.000 0.278 110 K C -1.805 174.898 176.600 0.171 0.000 1.027 110 K CA -0.430 55.916 56.287 0.098 0.000 0.909 110 K CB 1.169 33.700 32.500 0.052 0.000 1.062 110 K HN 0.905 nan 8.250 nan 0.000 0.465 111 W N 5.732 127.008 121.300 -0.040 0.000 2.728 111 W HA 0.186 4.846 4.660 0.001 0.000 0.324 111 W C -0.859 175.631 176.519 -0.047 0.000 1.012 111 W CA -0.274 57.043 57.345 -0.047 0.000 1.279 111 W CB 0.577 30.000 29.460 -0.061 0.000 1.289 111 W HN 0.873 nan 8.180 nan 0.000 0.418 112 Q N 4.259 123.703 119.800 -0.592 0.000 2.494 112 Q HA -0.231 4.109 4.340 0.001 0.000 0.266 112 Q C 1.295 177.065 176.000 -0.384 0.000 1.053 112 Q CA 1.747 57.169 55.803 -0.634 0.000 1.029 112 Q CB -1.398 26.660 28.738 -1.134 0.000 1.423 112 Q HN 1.384 nan 8.270 nan 0.000 0.516 113 G N -0.970 107.696 108.800 -0.223 0.000 2.241 113 G HA2 -0.317 3.643 3.960 0.001 0.000 0.244 113 G HA3 -0.317 3.643 3.960 0.001 0.000 0.244 113 G C 0.038 174.871 174.900 -0.112 0.000 0.998 113 G CA 0.557 45.572 45.100 -0.142 0.000 0.621 113 G HN 0.225 nan 8.290 nan 0.000 0.519 114 K N 1.988 122.307 120.400 -0.137 0.000 2.110 114 K HA 0.614 4.935 4.320 0.001 0.000 0.263 114 K C -2.338 174.260 176.600 -0.003 0.000 0.975 114 K CA -2.028 54.211 56.287 -0.080 0.000 0.895 114 K CB 1.941 34.382 32.500 -0.098 0.000 1.060 114 K HN 0.138 nan 8.250 nan 0.000 0.448 115 P HA 0.149 nan 4.420 nan 0.000 0.284 115 P C -0.836 176.449 177.300 -0.024 0.000 1.253 115 P CA -0.472 62.646 63.100 0.031 0.000 0.800 115 P CB 1.115 32.855 31.700 0.066 0.000 0.961 116 V N 4.827 124.788 119.914 0.077 0.000 2.459 116 V HA 0.355 4.475 4.120 0.001 0.000 0.295 116 V C 0.208 176.433 176.094 0.220 0.000 1.029 116 V CA -0.558 61.759 62.300 0.028 0.000 0.874 116 V CB 0.900 32.725 31.823 0.004 0.000 0.985 116 V HN 0.450 nan 8.190 nan 0.000 0.438 117 F N 5.003 124.886 119.950 -0.110 0.000 2.404 117 F HA 0.620 5.147 4.527 0.001 0.000 0.339 117 F C 0.114 175.884 175.800 -0.049 0.000 1.105 117 F CA -0.825 57.129 58.000 -0.076 0.000 1.087 117 F CB 1.524 40.397 39.000 -0.212 0.000 1.143 117 F HN 0.272 nan 8.300 nan 0.000 0.491 118 I N 4.033 124.736 120.570 0.223 0.000 2.534 118 I HA 0.320 4.490 4.170 0.001 0.000 0.286 118 I C -0.648 175.651 176.117 0.303 0.000 1.094 118 I CA -0.537 60.883 61.300 0.200 0.000 1.055 118 I CB 2.271 40.326 38.000 0.091 0.000 1.225 118 I HN 0.543 nan 8.210 nan 0.000 0.435 119 R N 4.732 125.461 120.500 0.382 0.000 2.494 119 R HA 0.343 4.684 4.340 0.001 0.000 0.305 119 R C -0.499 176.039 176.300 0.397 0.000 0.959 119 R CA -0.612 55.711 56.100 0.372 0.000 0.864 119 R CB 1.236 31.759 30.300 0.371 0.000 1.159 119 R HN 0.675 nan 8.270 nan 0.000 0.446 120 H N 5.809 124.983 119.070 0.173 0.000 2.855 120 H HA 0.146 4.703 4.556 0.001 0.000 0.238 120 H C -0.319 174.901 175.328 -0.180 0.000 1.847 120 H CA -0.406 55.519 56.048 -0.204 0.000 1.368 120 H CB 0.127 29.765 29.762 -0.208 0.000 1.758 120 H HN 0.363 nan 8.280 nan 0.000 0.546 121 R N 1.579 122.009 120.500 -0.117 0.000 2.566 121 R HA -0.061 4.280 4.340 0.001 0.000 0.273 121 R C 0.739 176.902 176.300 -0.229 0.000 0.981 121 R CA 0.709 56.741 56.100 -0.114 0.000 1.091 121 R CB 0.340 30.633 30.300 -0.011 0.000 0.924 121 R HN 0.544 nan 8.270 nan 0.000 0.411 122 T N 0.030 114.501 114.554 -0.140 0.000 2.882 122 T HA 0.170 4.521 4.350 0.001 0.000 0.287 122 T C -1.799 172.857 174.700 -0.073 0.000 1.014 122 T CA -1.887 60.138 62.100 -0.125 0.000 1.049 122 T CB 1.426 70.263 68.868 -0.053 0.000 1.001 122 T HN 0.246 nan 8.240 nan 0.000 0.525 123 P HA -0.132 nan 4.420 nan 0.000 0.218 123 P C 1.475 178.725 177.300 -0.084 0.000 1.148 123 P CA 1.155 64.208 63.100 -0.078 0.000 0.822 123 P CB -0.048 31.604 31.700 -0.080 0.000 0.784 124 H N -0.519 118.523 119.070 -0.047 0.000 2.389 124 H HA -0.039 4.518 4.556 0.001 0.000 0.299 124 H C 1.813 177.132 175.328 -0.016 0.000 1.081 124 H CA 1.284 57.314 56.048 -0.029 0.000 1.345 124 H CB 0.022 29.765 29.762 -0.032 0.000 1.393 124 H HN 0.293 nan 8.280 nan 0.000 0.520 125 E N 0.288 120.540 120.200 0.088 0.000 2.106 125 E HA -0.091 4.260 4.350 0.001 0.000 0.192 125 E C 2.316 178.947 176.600 0.051 0.000 0.984 125 E CA 0.608 57.046 56.400 0.063 0.000 0.806 125 E CB 0.138 29.862 29.700 0.040 0.000 0.750 125 E HN 0.419 nan 8.360 nan 0.000 0.458 126 I N 0.981 121.560 120.570 0.015 0.000 2.252 126 I HA -0.292 3.878 4.170 0.001 0.000 0.245 126 I C 2.783 178.905 176.117 0.008 0.000 1.102 126 I CA 1.166 62.472 61.300 0.010 0.000 1.385 126 I CB -0.293 37.693 38.000 -0.024 0.000 1.064 126 I HN 0.147 nan 8.210 nan 0.000 0.414 127 Q N 1.209 120.995 119.800 -0.024 0.000 2.046 127 Q HA -0.278 4.063 4.340 0.001 0.000 0.200 127 Q C 2.174 178.180 176.000 0.009 0.000 0.975 127 Q CA 1.802 57.587 55.803 -0.032 0.000 0.836 127 Q CB -0.065 28.614 28.738 -0.098 0.000 0.896 127 Q HN 0.463 nan 8.270 nan 0.000 0.428 128 E N -0.638 119.581 120.200 0.032 0.000 2.209 128 E HA -0.201 4.149 4.350 0.001 0.000 0.196 128 E C 1.579 178.227 176.600 0.081 0.000 0.993 128 E CA 0.881 57.320 56.400 0.065 0.000 0.819 128 E CB -0.025 29.728 29.700 0.088 0.000 0.745 128 E HN 0.472 nan 8.360 nan 0.000 0.477 129 A N 1.550 124.418 122.820 0.079 0.000 1.874 129 A HA -0.161 4.159 4.320 0.001 0.000 0.214 129 A C 1.710 179.339 177.584 0.075 0.000 1.189 129 A CA 1.345 53.439 52.037 0.095 0.000 0.615 129 A CB -0.532 18.530 19.000 0.103 0.000 0.830 129 A HN 0.469 nan 8.150 nan 0.000 0.443 130 N N -0.650 118.082 118.700 0.054 0.000 2.383 130 N HA 0.078 4.818 4.740 0.001 0.000 0.192 130 N C 0.084 175.615 175.510 0.035 0.000 1.141 130 N CA 0.845 53.920 53.050 0.043 0.000 0.851 130 N CB 0.204 38.709 38.487 0.031 0.000 0.976 130 N HN 0.099 nan 8.380 nan 0.000 0.465 131 S N -0.095 115.629 115.700 0.039 0.000 2.661 131 S HA 0.285 4.755 4.470 0.001 0.000 0.245 131 S C -0.603 174.025 174.600 0.046 0.000 1.117 131 S CA -0.651 57.569 58.200 0.034 0.000 1.091 131 S CB 0.401 63.615 63.200 0.024 0.000 0.887 131 S HN 0.098 nan 8.310 nan 0.000 0.491 132 V N 1.673 121.619 119.914 0.053 0.000 2.444 132 V HA 0.343 4.464 4.120 0.001 0.000 0.294 132 V C -0.376 175.747 176.094 0.049 0.000 1.022 132 V CA -1.078 61.259 62.300 0.061 0.000 0.850 132 V CB 1.718 33.589 31.823 0.080 0.000 0.992 132 V HN 0.234 nan 8.190 nan 0.000 0.426 133 D N 4.433 124.860 120.400 0.045 0.000 2.458 133 D HA 0.100 4.740 4.640 0.001 0.000 0.243 133 D C 1.220 177.540 176.300 0.034 0.000 1.146 133 D CA -0.099 53.922 54.000 0.036 0.000 0.877 133 D CB 1.085 41.904 40.800 0.032 0.000 1.176 133 D HN 0.342 nan 8.370 nan 0.000 0.461 134 M N 2.293 121.911 119.600 0.029 0.000 2.195 134 M HA -0.197 4.283 4.480 0.001 0.000 0.260 134 M C 2.114 178.426 176.300 0.021 0.000 1.066 134 M CA 1.089 56.404 55.300 0.025 0.000 1.089 134 M CB -1.478 31.136 32.600 0.022 0.000 1.377 134 M HN 0.532 nan 8.290 nan 0.000 0.411 135 S N 0.569 116.282 115.700 0.021 0.000 2.440 135 S HA -0.071 4.399 4.470 0.001 0.000 0.240 135 S C 1.718 176.330 174.600 0.019 0.000 1.014 135 S CA 1.186 59.398 58.200 0.019 0.000 0.980 135 S CB -0.576 62.636 63.200 0.020 0.000 0.775 135 S HN 0.489 nan 8.310 nan 0.000 0.499 136 A N 0.557 123.392 122.820 0.025 0.000 2.370 136 A HA 0.612 4.932 4.320 0.001 0.000 0.238 136 A C 0.350 177.936 177.584 0.003 0.000 1.289 136 A CA -0.401 51.652 52.037 0.026 0.000 0.885 136 A CB -0.221 18.809 19.000 0.051 0.000 0.961 136 A HN 0.541 nan 8.150 nan 0.000 0.499 137 L N 0.055 121.278 121.223 -0.000 0.000 2.349 137 L HA 0.296 4.637 4.340 0.001 0.000 0.278 137 L C 1.224 178.087 176.870 -0.011 0.000 0.996 137 L CA -0.712 54.120 54.840 -0.014 0.000 0.825 137 L CB 1.950 44.010 42.059 0.002 0.000 1.243 137 L HN 0.420 nan 8.230 nan 0.000 0.412 138 K N -0.291 120.096 120.400 -0.023 0.000 2.365 138 K HA -0.025 4.295 4.320 0.001 0.000 0.199 138 K C -0.136 176.462 176.600 -0.003 0.000 1.045 138 K CA 0.847 57.125 56.287 -0.014 0.000 0.962 138 K CB 0.296 32.782 32.500 -0.023 0.000 0.759 138 K HN 0.411 nan 8.250 nan 0.000 0.469 139 D N 1.706 122.106 120.400 0.000 0.000 2.375 139 D HA 0.319 4.960 4.640 0.001 0.000 0.259 139 D C -2.822 173.488 176.300 0.017 0.000 1.235 139 D CA -2.628 51.380 54.000 0.013 0.000 0.924 139 D CB 1.550 42.364 40.800 0.023 0.000 1.143 139 D HN -0.078 nan 8.370 nan 0.000 0.529 140 P HA 0.229 nan 4.420 nan 0.000 0.268 140 P C -0.938 176.378 177.300 0.027 0.000 1.204 140 P CA 0.003 63.115 63.100 0.021 0.000 0.768 140 P CB 0.649 32.360 31.700 0.018 0.000 0.842 141 Q N 0.217 120.037 119.800 0.032 0.000 2.616 141 Q HA 0.240 4.580 4.340 0.001 0.000 0.254 141 Q C -0.907 175.120 176.000 0.044 0.000 0.975 141 Q CA -0.602 55.223 55.803 0.037 0.000 0.976 141 Q CB 1.603 30.366 28.738 0.041 0.000 1.594 141 Q HN 0.504 nan 8.270 nan 0.000 0.425 142 T N -1.734 112.845 114.554 0.042 0.000 2.904 142 T HA 0.157 4.508 4.350 0.001 0.000 0.290 142 T C 0.654 175.388 174.700 0.057 0.000 1.018 142 T CA -0.229 61.899 62.100 0.046 0.000 1.075 142 T CB 1.156 70.047 68.868 0.039 0.000 0.986 142 T HN 0.693 nan 8.240 nan 0.000 0.523 143 D N 1.463 121.902 120.400 0.065 0.000 2.263 143 D HA -0.055 4.585 4.640 0.001 0.000 0.208 143 D C 2.084 178.431 176.300 0.078 0.000 0.971 143 D CA 1.270 55.317 54.000 0.079 0.000 0.867 143 D CB -0.323 40.527 40.800 0.083 0.000 0.929 143 D HN 0.724 nan 8.370 nan 0.000 0.492 144 A N 0.253 123.111 122.820 0.063 0.000 1.929 144 A HA -0.139 4.181 4.320 0.001 0.000 0.216 144 A C 1.922 179.542 177.584 0.060 0.000 1.176 144 A CA 1.436 53.509 52.037 0.060 0.000 0.628 144 A CB -0.352 18.675 19.000 0.045 0.000 0.816 144 A HN 0.181 nan 8.150 nan 0.000 0.444 145 D N -0.401 120.030 120.400 0.052 0.000 2.178 145 D HA -0.102 4.538 4.640 0.001 0.000 0.201 145 D C 2.184 178.518 176.300 0.057 0.000 0.980 145 D CA 1.079 55.107 54.000 0.046 0.000 0.842 145 D CB -0.178 40.645 40.800 0.038 0.000 0.948 145 D HN 0.498 nan 8.370 nan 0.000 0.472 146 R N 0.234 120.778 120.500 0.073 0.000 2.090 146 R HA 0.067 4.408 4.340 0.001 0.000 0.219 146 R C 1.100 177.481 176.300 0.135 0.000 1.100 146 R CA 0.278 56.432 56.100 0.090 0.000 0.991 146 R CB 0.155 30.506 30.300 0.084 0.000 0.893 146 R HN 0.096 nan 8.270 nan 0.000 0.443 147 V N -0.488 119.515 119.914 0.149 0.000 2.612 147 V HA 0.294 4.414 4.120 0.001 0.000 0.301 147 V C 0.395 176.610 176.094 0.202 0.000 1.046 147 V CA -0.711 61.719 62.300 0.218 0.000 0.946 147 V CB 2.187 34.142 31.823 0.220 0.000 1.003 147 V HN 0.050 nan 8.190 nan 0.000 0.459 148 K N 1.187 121.754 120.400 0.278 0.000 2.242 148 K HA 0.177 4.498 4.320 0.001 0.000 0.200 148 K C -0.071 176.674 176.600 0.243 0.000 1.050 148 K CA 0.890 57.306 56.287 0.215 0.000 0.981 148 K CB 0.233 32.834 32.500 0.169 0.000 0.795 148 K HN 0.891 nan 8.250 nan 0.000 0.477 149 D N 0.148 120.752 120.400 0.340 0.000 2.473 149 D HA 0.113 4.754 4.640 0.001 0.000 0.253 149 D C -2.089 174.343 176.300 0.220 0.000 1.233 149 D CA -2.467 51.669 54.000 0.226 0.000 0.908 149 D CB 1.631 42.532 40.800 0.167 0.000 1.170 149 D HN -0.197 nan 8.370 nan 0.000 0.558 150 P HA -0.235 nan 4.420 nan 0.000 0.222 150 P C 1.020 178.334 177.300 0.022 0.000 1.139 150 P CA 0.973 64.119 63.100 0.077 0.000 0.790 150 P CB 0.449 32.169 31.700 0.033 0.000 0.757 151 Q N -1.508 118.267 119.800 -0.043 0.000 2.331 151 Q HA -0.061 4.280 4.340 0.001 0.000 0.203 151 Q C -0.065 175.734 176.000 -0.335 0.000 0.944 151 Q CA 0.461 56.100 55.803 -0.272 0.000 0.892 151 Q CB 0.105 28.586 28.738 -0.429 0.000 0.983 151 Q HN 0.282 nan 8.270 nan 0.000 0.482 152 W N 1.160 122.603 121.300 0.238 0.000 2.411 152 W HA 0.362 5.022 4.660 0.001 0.000 0.317 152 W C -1.054 175.592 176.519 0.212 0.000 1.030 152 W CA -1.033 56.468 57.345 0.260 0.000 1.239 152 W CB 1.030 30.698 29.460 0.345 0.000 1.304 152 W HN -0.038 nan 8.180 nan 0.000 0.437 153 L N 6.094 127.552 121.223 0.391 0.000 2.261 153 L HA 0.562 4.903 4.340 0.001 0.000 0.289 153 L C -0.707 176.276 176.870 0.189 0.000 1.059 153 L CA -0.496 54.506 54.840 0.271 0.000 0.816 153 L CB -0.124 42.102 42.059 0.278 0.000 1.191 153 L HN 0.333 nan 8.230 nan 0.000 0.431 154 I N 7.442 128.042 120.570 0.050 0.000 2.406 154 I HA 0.539 4.710 4.170 0.001 0.000 0.290 154 I C -0.051 175.956 176.117 -0.183 0.000 0.999 154 I CA -0.433 60.761 61.300 -0.177 0.000 1.124 154 I CB 1.473 39.083 38.000 -0.651 0.000 1.289 154 I HN 0.757 nan 8.210 nan 0.000 0.441 155 M N 5.079 124.568 119.600 -0.184 0.000 3.084 155 M HA 0.510 4.991 4.480 0.001 0.000 0.273 155 M C -2.063 174.068 176.300 -0.283 0.000 1.242 155 M CA -0.989 54.183 55.300 -0.214 0.000 0.819 155 M CB 2.294 34.759 32.600 -0.226 0.000 1.625 155 M HN 0.203 nan 8.290 nan 0.000 0.493 156 L N 1.726 122.762 121.223 -0.312 0.000 2.257 156 L HA 0.474 4.815 4.340 0.001 0.000 0.290 156 L C 0.861 177.336 176.870 -0.659 0.000 1.044 156 L CA -0.435 54.188 54.840 -0.360 0.000 0.810 156 L CB 1.525 43.477 42.059 -0.179 0.000 1.193 156 L HN 1.063 nan 8.230 nan 0.000 0.425 157 G N 5.865 114.021 108.800 -1.073 0.000 3.325 157 G HA2 0.170 4.130 3.960 0.001 0.000 0.242 157 G HA3 0.170 4.130 3.960 0.001 0.000 0.242 157 G C 0.235 174.718 174.900 -0.695 0.000 1.120 157 G CA -0.144 43.999 45.100 -1.595 0.000 1.778 157 G HN 0.335 nan 8.290 nan 0.000 0.610 158 I N 0.971 121.257 120.570 -0.474 0.000 2.390 158 I HA 0.163 4.334 4.170 0.001 0.000 0.283 158 I C 0.624 176.612 176.117 -0.215 0.000 1.016 158 I CA -1.663 59.480 61.300 -0.261 0.000 1.151 158 I CB 0.693 38.586 38.000 -0.179 0.000 1.293 158 I HN 0.041 nan 8.210 nan 0.000 0.458 159 C N 6.349 125.566 119.300 -0.140 0.000 2.523 159 C HA 0.025 4.485 4.460 0.001 0.000 0.406 159 C C 2.092 177.108 174.990 0.043 0.000 1.449 159 C CA 0.527 59.537 59.018 -0.013 0.000 1.588 159 C CB -0.370 27.429 27.740 0.099 0.000 2.514 159 C HN 0.962 nan 8.230 nan 0.000 0.606 160 T N 2.102 116.718 114.554 0.104 0.000 3.163 160 T HA -0.086 4.265 4.350 0.001 0.000 0.260 160 T C 1.403 176.181 174.700 0.130 0.000 1.156 160 T CA 1.560 63.712 62.100 0.087 0.000 1.072 160 T CB -0.582 68.340 68.868 0.091 0.000 0.937 160 T HN 0.957 nan 8.240 nan 0.000 0.528 161 H N 1.007 120.115 119.070 0.062 0.000 2.268 161 H HA 0.256 4.812 4.556 0.001 0.000 0.313 161 H C 1.044 176.395 175.328 0.038 0.000 1.056 161 H CA 0.861 56.939 56.048 0.049 0.000 1.369 161 H CB 0.060 29.870 29.762 0.080 0.000 1.422 161 H HN 0.347 nan 8.280 nan 0.000 0.520 162 L N -0.076 121.025 121.223 -0.204 0.000 3.358 162 L HA 0.260 4.601 4.340 0.001 0.000 0.301 162 L C 0.761 177.591 176.870 -0.066 0.000 1.276 162 L CA 0.439 55.144 54.840 -0.226 0.000 1.028 162 L CB 1.673 43.547 42.059 -0.309 0.000 1.421 162 L HN 0.737 nan 8.230 nan 0.000 0.604 163 G N -0.200 108.582 108.800 -0.030 0.000 2.132 163 G HA2 -0.237 3.723 3.960 0.001 0.000 0.234 163 G HA3 -0.237 3.723 3.960 0.001 0.000 0.234 163 G C 0.239 175.120 174.900 -0.032 0.000 0.989 163 G CA -0.012 45.067 45.100 -0.036 0.000 0.676 163 G HN 0.338 nan 8.290 nan 0.000 0.522 164 c N -0.363 118.229 118.600 -0.013 0.000 2.480 164 c HA 0.618 5.189 4.570 0.001 0.000 0.358 164 c C 1.231 175.308 174.090 -0.021 0.000 1.309 164 c CA -0.547 55.771 56.329 -0.018 0.000 2.465 164 c CB 1.432 43.925 42.510 -0.028 0.000 2.379 164 c HN 0.412 nan 8.230 nan 0.000 0.642 165 V N 3.742 123.663 119.914 0.011 0.000 2.334 165 V HA 0.218 4.338 4.120 0.001 0.000 0.267 165 V C -2.018 174.167 176.094 0.152 0.000 1.040 165 V CA -0.978 61.358 62.300 0.060 0.000 0.866 165 V CB 0.431 32.324 31.823 0.115 0.000 1.019 165 V HN 0.789 nan 8.190 nan 0.000 0.468 166 P HA 0.139 nan 4.420 nan 0.000 0.267 166 P C -0.140 177.431 177.300 0.451 0.000 1.200 166 P CA 0.106 63.373 63.100 0.278 0.000 0.772 166 P CB 0.510 32.368 31.700 0.263 0.000 0.855 167 I N 1.603 122.403 120.570 0.384 0.000 2.428 167 I HA 0.245 4.415 4.170 0.001 0.000 0.289 167 I C 1.411 177.693 176.117 0.275 0.000 1.019 167 I CA -0.329 61.160 61.300 0.314 0.000 1.351 167 I CB 0.781 38.924 38.000 0.239 0.000 1.412 167 I HN 0.373 nan 8.210 nan 0.000 0.513 168 G N 3.147 111.990 108.800 0.072 0.000 2.569 168 G HA2 0.145 4.106 3.960 0.001 0.000 0.249 168 G HA3 0.145 4.106 3.960 0.001 0.000 0.249 168 G C 0.075 174.759 174.900 -0.359 0.000 1.216 168 G CA -0.285 44.601 45.100 -0.355 0.000 0.845 168 G HN 0.839 nan 8.290 nan 0.000 0.568 169 E N -1.692 118.161 120.200 -0.578 0.000 2.199 169 E HA -0.113 4.237 4.350 0.001 0.000 0.208 169 E C 0.320 176.816 176.600 -0.172 0.000 1.310 169 E CA 0.400 56.597 56.400 -0.339 0.000 0.709 169 E CB -1.309 28.257 29.700 -0.223 0.000 1.127 169 E HN 0.912 nan 8.360 nan 0.000 0.354 170 A N -0.089 122.660 122.820 -0.118 0.000 2.594 170 A HA 0.931 5.252 4.320 0.001 0.000 0.291 170 A C 0.387 178.077 177.584 0.175 0.000 1.105 170 A CA 0.081 52.138 52.037 0.033 0.000 0.694 170 A CB 1.791 20.855 19.000 0.107 0.000 1.291 170 A HN 0.871 nan 8.150 nan 0.000 0.410 171 G N -0.184 108.718 108.800 0.170 0.000 2.466 171 G HA2 0.167 4.128 3.960 0.001 0.000 0.316 171 G HA3 0.167 4.128 3.960 0.001 0.000 0.316 171 G C -0.889 174.125 174.900 0.190 0.000 1.270 171 G CA 0.189 45.528 45.100 0.399 0.000 0.982 171 G HN 0.797 nan 8.290 nan 0.000 0.506 172 D N -0.023 120.477 120.400 0.166 0.000 2.501 172 D HA 0.419 5.060 4.640 0.001 0.000 0.226 172 D C 0.406 176.364 176.300 -0.569 0.000 1.198 172 D CA 0.269 54.105 54.000 -0.274 0.000 0.830 172 D CB 0.070 40.549 40.800 -0.534 0.000 1.014 172 D HN 0.229 nan 8.370 nan 0.000 0.496 173 F N -0.363 119.616 119.950 0.049 0.000 2.856 173 F HA 0.257 4.784 4.527 0.001 0.000 0.333 173 F C 1.289 177.135 175.800 0.076 0.000 1.200 173 F CA -0.680 57.361 58.000 0.068 0.000 1.128 173 F CB 0.788 39.856 39.000 0.114 0.000 1.172 173 F HN -0.053 nan 8.300 nan 0.000 0.511 174 G N 1.284 110.163 108.800 0.133 0.000 2.393 174 G HA2 -0.015 3.946 3.960 0.001 0.000 0.299 174 G HA3 -0.015 3.946 3.960 0.001 0.000 0.299 174 G C 0.659 175.582 174.900 0.038 0.000 0.990 174 G CA 0.488 45.617 45.100 0.047 0.000 1.118 174 G HN 0.824 nan 8.290 nan 0.000 0.513 175 G N -1.034 107.812 108.800 0.077 0.000 3.193 175 G HA2 0.572 4.532 3.960 0.001 0.000 0.186 175 G HA3 0.572 4.532 3.960 0.001 0.000 0.186 175 G C -0.337 174.437 174.900 -0.209 0.000 1.536 175 G CA -0.140 44.963 45.100 0.006 0.000 0.943 175 G HN 0.416 nan 8.290 nan 0.000 0.781 176 W N -0.431 121.078 121.300 0.349 0.000 2.950 176 W HA 0.677 5.337 4.660 0.001 0.000 0.340 176 W C -1.770 175.037 176.519 0.480 0.000 1.139 176 W CA -0.802 56.757 57.345 0.356 0.000 1.188 176 W CB 2.296 31.939 29.460 0.304 0.000 1.426 176 W HN 0.257 nan 8.180 nan 0.000 0.531 177 F N 2.667 122.871 119.950 0.423 0.000 2.539 177 F HA 0.463 4.990 4.527 0.001 0.000 0.318 177 F C -0.768 175.156 175.800 0.206 0.000 1.135 177 F CA -1.016 57.119 58.000 0.224 0.000 0.915 177 F CB 0.808 39.872 39.000 0.106 0.000 1.176 177 F HN 0.215 nan 8.300 nan 0.000 0.440 178 C N 10.258 129.173 119.300 -0.641 0.000 2.349 178 C HA 0.412 4.872 4.460 0.001 0.000 0.348 178 C C -0.957 173.436 174.990 -0.994 0.000 1.223 178 C CA -1.764 56.956 59.018 -0.496 0.000 1.746 178 C CB 0.173 27.814 27.740 -0.165 0.000 2.360 178 C HN 0.775 nan 8.230 nan 0.000 0.533 179 P HA -0.043 nan 4.420 nan 0.000 0.223 179 P C 1.538 178.719 177.300 -0.199 0.000 1.151 179 P CA 1.273 64.248 63.100 -0.208 0.000 0.787 179 P CB -0.067 31.657 31.700 0.040 0.000 0.788 180 c N -0.775 117.657 118.600 -0.280 0.000 2.436 180 c HA -0.093 4.477 4.570 0.001 0.000 0.277 180 c C 2.045 175.713 174.090 -0.703 0.000 1.241 180 c CA 1.259 57.321 56.329 -0.445 0.000 1.721 180 c CB -2.123 40.135 42.510 -0.421 0.000 2.043 180 c HN 0.408 nan 8.230 nan 0.000 0.472 181 H N -1.855 117.194 119.070 -0.035 0.000 3.007 181 H HA 0.356 4.913 4.556 0.001 0.000 0.251 181 H C 1.037 176.313 175.328 -0.087 0.000 1.188 181 H CA 0.496 56.531 56.048 -0.021 0.000 1.017 181 H CB 0.103 29.880 29.762 0.026 0.000 1.805 181 H HN 0.430 nan 8.280 nan 0.000 0.659 182 G N 1.312 110.030 108.800 -0.137 0.000 2.368 182 G HA2 -0.263 3.698 3.960 0.001 0.000 0.290 182 G HA3 -0.263 3.698 3.960 0.001 0.000 0.290 182 G C -0.300 174.492 174.900 -0.180 0.000 1.098 182 G CA 0.315 45.361 45.100 -0.090 0.000 1.073 182 G HN 0.304 nan 8.290 nan 0.000 0.511 183 S N -0.428 115.018 115.700 -0.424 0.000 2.565 183 S HA 0.714 5.185 4.470 0.001 0.000 0.290 183 S C -0.183 174.126 174.600 -0.485 0.000 1.150 183 S CA -0.548 57.441 58.200 -0.352 0.000 1.058 183 S CB 1.013 64.049 63.200 -0.273 0.000 1.032 183 S HN 0.527 nan 8.310 nan 0.000 0.510 184 H N 0.699 119.649 119.070 -0.199 0.000 2.495 184 H HA 0.515 5.071 4.556 0.001 0.000 0.348 184 H C -1.359 173.732 175.328 -0.396 0.000 1.113 184 H CA -0.301 55.722 56.048 -0.041 0.000 1.195 184 H CB 0.941 30.832 29.762 0.216 0.000 1.521 184 H HN 0.520 nan 8.280 nan 0.000 0.509 185 Y N 1.168 121.667 120.300 0.331 0.000 2.462 185 Y HA 0.205 4.755 4.550 0.001 0.000 0.346 185 Y C -0.068 176.059 175.900 0.378 0.000 0.976 185 Y CA -1.159 57.112 58.100 0.285 0.000 1.044 185 Y CB 1.368 40.041 38.460 0.355 0.000 1.230 185 Y HN 0.717 nan 8.280 nan 0.000 0.455 186 D N 0.881 121.536 120.400 0.424 0.000 2.478 186 D HA 0.150 4.791 4.640 0.001 0.000 0.274 186 D C 0.549 177.128 176.300 0.464 0.000 1.234 186 D CA -0.487 53.749 54.000 0.394 0.000 1.069 186 D CB 0.601 41.562 40.800 0.269 0.000 1.113 186 D HN 0.339 nan 8.370 nan 0.000 0.571 187 I N -1.651 119.125 120.570 0.343 0.000 3.605 187 I HA 0.084 4.255 4.170 0.001 0.000 0.301 187 I C 1.498 177.826 176.117 0.352 0.000 1.267 187 I CA 0.390 61.905 61.300 0.357 0.000 1.236 187 I CB -1.254 36.865 38.000 0.199 0.000 1.010 187 I HN 0.289 nan 8.210 nan 0.000 0.491 188 S N 0.495 116.382 115.700 0.313 0.000 2.578 188 S HA 0.427 4.898 4.470 0.001 0.000 0.228 188 S C 1.546 176.262 174.600 0.193 0.000 1.022 188 S CA 0.367 58.699 58.200 0.220 0.000 0.967 188 S CB -0.177 63.120 63.200 0.162 0.000 0.914 188 S HN 0.675 nan 8.310 nan 0.000 0.515 189 G N 2.051 111.017 108.800 0.278 0.000 2.143 189 G HA2 -0.238 3.722 3.960 0.001 0.000 0.248 189 G HA3 -0.238 3.722 3.960 0.001 0.000 0.248 189 G C -0.073 174.966 174.900 0.231 0.000 0.991 189 G CA 0.069 45.258 45.100 0.149 0.000 0.689 189 G HN 0.558 nan 8.290 nan 0.000 0.522 190 R N -0.555 120.095 120.500 0.250 0.000 2.490 190 R HA 0.560 4.900 4.340 0.001 0.000 0.278 190 R C 0.444 176.862 176.300 0.198 0.000 1.069 190 R CA -0.812 55.405 56.100 0.195 0.000 1.080 190 R CB 1.123 31.484 30.300 0.102 0.000 1.030 190 R HN 0.293 nan 8.270 nan 0.000 0.491 191 I N 2.443 123.077 120.570 0.106 0.000 2.533 191 I HA -0.010 4.160 4.170 0.001 0.000 0.284 191 I C 0.656 176.639 176.117 -0.224 0.000 1.109 191 I CA 0.476 61.686 61.300 -0.151 0.000 1.412 191 I CB 0.399 38.348 38.000 -0.085 0.000 1.396 191 I HN 0.557 nan 8.210 nan 0.000 0.543 192 R N 5.488 125.751 120.500 -0.395 0.000 2.086 192 R HA 0.310 4.651 4.340 0.001 0.000 0.194 192 R C 0.094 176.191 176.300 -0.338 0.000 1.312 192 R CA 0.203 55.988 56.100 -0.526 0.000 1.145 192 R CB -0.408 29.095 30.300 -1.328 0.000 1.050 192 R HN 0.550 nan 8.270 nan 0.000 0.479 193 K N -0.074 120.181 120.400 -0.242 0.000 2.318 193 K HA 0.476 4.796 4.320 0.001 0.000 0.249 193 K C -0.698 175.919 176.600 0.027 0.000 0.942 193 K CA 0.081 56.368 56.287 0.001 0.000 0.808 193 K CB 1.965 34.578 32.500 0.188 0.000 1.189 193 K HN 0.385 nan 8.250 nan 0.000 0.428 194 G N 2.712 111.516 108.800 0.007 0.000 2.423 194 G HA2 -0.109 3.851 3.960 0.001 0.000 0.684 194 G HA3 -0.109 3.851 3.960 0.001 0.000 0.684 194 G C -2.262 172.560 174.900 -0.130 0.000 1.309 194 G CA -0.577 44.491 45.100 -0.054 0.000 0.950 194 G HN 0.453 nan 8.290 nan 0.000 0.587 195 P HA 0.144 nan 4.420 nan 0.000 0.220 195 P C 1.235 178.417 177.300 -0.197 0.000 1.148 195 P CA 1.567 64.475 63.100 -0.320 0.000 0.803 195 P CB -0.132 31.105 31.700 -0.772 0.000 0.782 196 A N 2.500 125.236 122.820 -0.141 0.000 2.580 196 A HA 0.059 4.379 4.320 0.001 0.000 0.244 196 A C -0.886 176.708 177.584 0.016 0.000 1.045 196 A CA -0.407 51.656 52.037 0.043 0.000 0.761 196 A CB -0.470 18.572 19.000 0.070 0.000 0.962 196 A HN 0.203 nan 8.150 nan 0.000 0.512 197 P HA 0.157 nan 4.420 nan 0.000 0.245 197 P C -0.120 177.204 177.300 0.039 0.000 1.199 197 P CA 0.643 63.764 63.100 0.036 0.000 0.807 197 P CB 0.233 31.960 31.700 0.046 0.000 1.002 198 L N -0.118 121.146 121.223 0.068 0.000 2.388 198 L HA 0.439 4.779 4.340 0.001 0.000 0.264 198 L C -0.028 176.913 176.870 0.119 0.000 0.998 198 L CA -1.271 53.610 54.840 0.068 0.000 0.817 198 L CB 1.546 43.633 42.059 0.048 0.000 1.338 198 L HN -0.243 nan 8.230 nan 0.000 0.414 199 N N 1.732 120.493 118.700 0.102 0.000 2.441 199 N HA 0.211 4.951 4.740 0.001 0.000 0.251 199 N C -0.152 175.398 175.510 0.066 0.000 1.242 199 N CA -0.176 52.958 53.050 0.140 0.000 0.898 199 N CB 0.690 39.231 38.487 0.089 0.000 1.100 199 N HN 0.448 nan 8.380 nan 0.000 0.443 200 L N 0.868 122.083 121.223 -0.014 0.000 2.554 200 L HA -0.108 4.233 4.340 0.001 0.000 0.293 200 L C 1.305 178.101 176.870 -0.124 0.000 1.252 200 L CA 0.703 55.424 54.840 -0.198 0.000 0.862 200 L CB 0.077 41.884 42.059 -0.420 0.000 1.113 200 L HN 0.440 nan 8.230 nan 0.000 0.510 201 E N 1.509 121.629 120.200 -0.133 0.000 2.373 201 E HA 0.193 4.543 4.350 0.001 0.000 0.267 201 E C -0.787 175.765 176.600 -0.079 0.000 1.032 201 E CA -0.644 55.709 56.400 -0.077 0.000 0.889 201 E CB 1.008 30.673 29.700 -0.059 0.000 0.984 201 E HN 0.229 nan 8.360 nan 0.000 0.425 202 I N 6.580 127.133 120.570 -0.029 0.000 2.307 202 I HA 0.192 4.362 4.170 0.001 0.000 0.289 202 I C -1.771 174.352 176.117 0.009 0.000 1.021 202 I CA -2.137 59.162 61.300 -0.002 0.000 1.224 202 I CB 0.869 38.897 38.000 0.046 0.000 1.376 202 I HN 0.483 nan 8.210 nan 0.000 0.470 203 P HA 0.369 nan 4.420 nan 0.000 0.293 203 P C -1.099 176.211 177.300 0.016 0.000 1.298 203 P CA -0.626 62.438 63.100 -0.060 0.000 0.757 203 P CB 0.667 32.214 31.700 -0.256 0.000 1.262 204 A N -0.131 122.644 122.820 -0.075 0.000 2.305 204 A HA 0.713 5.033 4.320 0.001 0.000 0.322 204 A C -0.908 176.664 177.584 -0.021 0.000 1.187 204 A CA -0.338 51.672 52.037 -0.044 0.000 0.825 204 A CB 0.042 19.003 19.000 -0.065 0.000 1.164 204 A HN 0.684 nan 8.150 nan 0.000 0.498 205 Y N -0.983 119.163 120.300 -0.256 0.000 2.774 205 Y HA 0.747 5.297 4.550 0.001 0.000 0.346 205 Y C -1.107 174.621 175.900 -0.286 0.000 1.222 205 Y CA -1.286 56.625 58.100 -0.315 0.000 1.088 205 Y CB 0.504 38.718 38.460 -0.410 0.000 1.354 205 Y HN 0.608 nan 8.280 nan 0.000 0.455 206 E N 0.617 120.642 120.200 -0.290 0.000 2.430 206 E HA 0.611 4.962 4.350 0.001 0.000 0.279 206 E C -1.917 174.520 176.600 -0.272 0.000 1.003 206 E CA -0.698 55.521 56.400 -0.302 0.000 0.801 206 E CB 2.332 31.947 29.700 -0.141 0.000 1.313 206 E HN 0.457 nan 8.360 nan 0.000 0.459 207 F N 0.513 120.448 119.950 -0.025 0.000 2.408 207 F HA 0.464 4.991 4.527 0.001 0.000 0.325 207 F C 0.375 176.159 175.800 -0.026 0.000 1.082 207 F CA -0.315 57.675 58.000 -0.016 0.000 1.032 207 F CB 1.198 40.200 39.000 0.003 0.000 1.259 207 F HN 0.388 nan 8.300 nan 0.000 0.503 208 D N 0.665 121.174 120.400 0.182 0.000 3.220 208 D HA 0.421 5.061 4.640 0.001 0.000 0.309 208 D C 0.092 176.433 176.300 0.068 0.000 1.276 208 D CA 0.753 54.805 54.000 0.086 0.000 0.736 208 D CB -0.067 40.755 40.800 0.036 0.000 1.304 208 D HN 0.821 nan 8.370 nan 0.000 0.582 209 G N 0.965 109.812 108.800 0.079 0.000 2.503 209 G HA2 -0.239 3.722 3.960 0.001 0.000 0.235 209 G HA3 -0.239 3.722 3.960 0.001 0.000 0.235 209 G C -0.008 174.920 174.900 0.047 0.000 1.179 209 G CA -0.119 45.008 45.100 0.045 0.000 0.944 209 G HN 0.274 nan 8.290 nan 0.000 0.580 210 D N 2.813 123.229 120.400 0.026 0.000 2.504 210 D HA 0.197 4.837 4.640 0.001 0.000 0.243 210 D C 0.840 177.122 176.300 -0.030 0.000 1.203 210 D CA 1.210 55.217 54.000 0.011 0.000 0.847 210 D CB -0.241 40.568 40.800 0.015 0.000 0.973 210 D HN 0.674 nan 8.370 nan 0.000 0.490 211 K N -1.426 118.969 120.400 -0.009 0.000 2.551 211 K HA 0.498 4.819 4.320 0.001 0.000 0.269 211 K C -1.534 175.052 176.600 -0.022 0.000 0.949 211 K CA -0.911 55.342 56.287 -0.056 0.000 0.849 211 K CB 2.433 34.906 32.500 -0.046 0.000 1.411 211 K HN -0.150 nan 8.250 nan 0.000 0.432 212 V N 2.863 122.695 119.914 -0.138 0.000 2.540 212 V HA 0.489 4.609 4.120 0.001 0.000 0.302 212 V C -0.774 175.198 176.094 -0.202 0.000 1.035 212 V CA -1.038 61.127 62.300 -0.226 0.000 0.873 212 V CB 1.386 32.944 31.823 -0.443 0.000 0.992 212 V HN 0.819 nan 8.190 nan 0.000 0.428 213 I N 7.902 128.367 120.570 -0.174 0.000 2.313 213 I HA 0.452 4.622 4.170 0.001 0.000 0.286 213 I C -0.543 175.461 176.117 -0.188 0.000 1.091 213 I CA -0.340 60.870 61.300 -0.149 0.000 1.216 213 I CB 1.009 38.952 38.000 -0.094 0.000 1.434 213 I HN 0.458 nan 8.210 nan 0.000 0.487 214 V N 7.206 126.955 119.914 -0.275 0.000 2.775 214 V HA 0.782 4.902 4.120 0.001 0.000 0.299 214 V C 0.865 176.629 176.094 -0.551 0.000 1.062 214 V CA 0.684 62.720 62.300 -0.439 0.000 1.063 214 V CB 0.575 32.055 31.823 -0.573 0.000 0.994 214 V HN 1.028 nan 8.190 nan 0.000 0.483 215 G N 0.000 108.372 108.800 -0.713 0.000 5.446 215 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 215 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 215 G CA 0.000 44.802 45.100 -0.497 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925