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 2xb6_1_C DATA FIRST_RESID 82 DATA SEQUENCE HAGTTYIFSK GGGQITYKWP PNDRPSTRAD RLAIGFSTVQ KEAVLVRVDS DATA SEQUENCE SSGLGDYLEL HIHQGKIGVK FNVGTDDIAI EESNAIINDG KYHVVRFTRS DATA SEQUENCE GGNATLQVDS WPVIERYPAX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE RQLTIFNSQA TIIIGGKEQG QPFQGQLSGL YYNGLKVLNM AAENDANIAI DATA SEQUENCE VGNVRLV 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 82 H HA 0.000 nan 4.556 nan 0.000 0.296 82 H C 0.000 175.122 175.328 -0.343 0.000 0.993 82 H CA 0.000 55.629 56.048 -0.698 0.000 1.023 82 H CB 0.000 29.629 29.762 -0.222 0.000 1.292 83 A N 2.166 124.941 122.820 -0.074 0.000 2.331 83 A HA 0.772 5.092 4.320 0.000 0.000 0.320 83 A C 0.902 178.513 177.584 0.046 0.000 1.138 83 A CA 0.298 52.323 52.037 -0.020 0.000 0.790 83 A CB 1.235 20.220 19.000 -0.025 0.000 1.206 83 A HN 1.208 nan 8.150 nan 0.000 0.470 84 G N 1.071 109.885 108.800 0.023 0.000 2.528 84 G HA2 -0.163 3.797 3.960 0.000 0.000 0.262 84 G HA3 -0.163 3.797 3.960 0.000 0.000 0.262 84 G C 0.271 175.186 174.900 0.025 0.000 1.200 84 G CA 0.091 45.208 45.100 0.029 0.000 0.951 84 G HN 1.507 nan 8.290 nan 0.000 0.566 85 T N 2.232 116.812 114.554 0.042 0.000 2.754 85 T HA 0.493 4.843 4.350 0.000 0.000 0.282 85 T C 0.394 175.122 174.700 0.047 0.000 0.923 85 T CA 1.167 63.278 62.100 0.018 0.000 1.164 85 T CB 0.230 69.140 68.868 0.071 0.000 0.873 85 T HN 0.731 nan 8.240 nan 0.000 0.537 86 T N 3.870 118.389 114.554 -0.059 0.000 2.855 86 T HA 0.509 4.859 4.350 0.000 0.000 0.281 86 T C -0.857 173.760 174.700 -0.138 0.000 1.007 86 T CA -0.448 61.630 62.100 -0.038 0.000 1.009 86 T CB 0.761 69.540 68.868 -0.149 0.000 0.983 86 T HN 0.421 nan 8.240 nan 0.000 0.455 87 Y N 1.451 121.815 120.300 0.107 0.000 2.409 87 Y HA 0.606 5.156 4.550 0.000 0.000 0.343 87 Y C -0.009 176.041 175.900 0.249 0.000 0.973 87 Y CA -1.000 57.184 58.100 0.141 0.000 1.064 87 Y CB 1.483 40.066 38.460 0.205 0.000 1.207 87 Y HN 0.559 nan 8.280 nan 0.000 0.452 88 I N 3.521 124.247 120.570 0.260 0.000 2.437 88 I HA 0.485 4.655 4.170 0.000 0.000 0.298 88 I C -1.694 174.552 176.117 0.214 0.000 0.984 88 I CA -0.648 60.816 61.300 0.274 0.000 1.214 88 I CB 0.672 38.736 38.000 0.107 0.000 1.365 88 I HN 0.429 nan 8.210 nan 0.000 0.469 89 F N 5.664 125.699 119.950 0.142 0.000 2.403 89 F HA 0.448 4.975 4.527 0.000 0.000 0.355 89 F C 0.227 176.033 175.800 0.010 0.000 1.119 89 F CA -0.305 57.759 58.000 0.107 0.000 1.007 89 F CB 1.766 40.880 39.000 0.191 0.000 1.194 89 F HN 0.360 nan 8.300 nan 0.000 0.443 90 S N 1.670 117.437 115.700 0.113 0.000 2.767 90 S HA 0.391 4.861 4.470 0.000 0.000 0.300 90 S C -0.362 174.265 174.600 0.046 0.000 1.123 90 S CA -1.192 57.042 58.200 0.056 0.000 0.992 90 S CB 1.183 64.398 63.200 0.026 0.000 1.138 90 S HN 0.540 nan 8.310 nan 0.000 0.550 91 K N 0.162 120.576 120.400 0.023 0.000 2.543 91 K HA 0.111 4.431 4.320 0.000 0.000 0.279 91 K C 1.210 177.824 176.600 0.024 0.000 1.001 91 K CA 1.268 57.565 56.287 0.017 0.000 1.088 91 K CB -0.500 32.005 32.500 0.009 0.000 0.863 91 K HN 0.944 nan 8.250 nan 0.000 0.488 92 G N 2.099 110.915 108.800 0.026 0.000 2.241 92 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 92 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 92 G C 0.547 175.474 174.900 0.046 0.000 0.998 92 G CA 0.057 45.174 45.100 0.028 0.000 0.621 92 G HN 1.607 nan 8.290 nan 0.000 0.519 93 G N -1.566 107.277 108.800 0.071 0.000 2.661 93 G HA2 0.576 4.536 3.960 0.000 0.000 0.685 93 G HA3 0.576 4.536 3.960 0.000 0.000 0.685 93 G C 0.503 175.475 174.900 0.119 0.000 1.298 93 G CA 0.724 45.898 45.100 0.124 0.000 0.855 93 G HN 2.505 nan 8.290 nan 0.000 0.560 94 G N -1.251 107.669 108.800 0.200 0.000 2.559 94 G HA2 0.803 4.763 3.960 0.000 0.000 0.291 94 G HA3 0.803 4.763 3.960 0.000 0.000 0.291 94 G C -1.250 173.787 174.900 0.228 0.000 1.424 94 G CA 0.575 45.740 45.100 0.107 0.000 0.786 94 G HN 1.072 nan 8.290 nan 0.000 0.485 95 Q N -0.814 119.050 119.800 0.107 0.000 2.353 95 Q HA 0.615 4.955 4.340 0.000 0.000 0.275 95 Q C -1.710 174.313 176.000 0.037 0.000 1.029 95 Q CA -0.710 55.177 55.803 0.139 0.000 0.848 95 Q CB 2.563 31.349 28.738 0.080 0.000 1.390 95 Q HN 0.522 nan 8.270 nan 0.000 0.401 96 I N 2.590 123.190 120.570 0.051 0.000 2.439 96 I HA 0.356 4.526 4.170 0.000 0.000 0.283 96 I C -0.912 175.195 176.117 -0.018 0.000 1.023 96 I CA -0.515 60.763 61.300 -0.037 0.000 1.100 96 I CB 2.165 40.101 38.000 -0.107 0.000 1.238 96 I HN 0.486 nan 8.210 nan 0.000 0.445 97 T N 5.100 119.640 114.554 -0.023 0.000 2.770 97 T HA 0.304 4.654 4.350 0.000 0.000 0.283 97 T C -0.895 173.795 174.700 -0.017 0.000 0.988 97 T CA -0.401 61.689 62.100 -0.017 0.000 0.957 97 T CB 0.881 69.735 68.868 -0.023 0.000 0.930 97 T HN 0.296 nan 8.240 nan 0.000 0.443 98 Y N 3.401 123.599 120.300 -0.169 0.000 2.353 98 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 98 Y C 0.107 175.855 175.900 -0.253 0.000 0.972 98 Y CA -0.758 57.191 58.100 -0.251 0.000 1.157 98 Y CB 0.622 38.857 38.460 -0.375 0.000 1.157 98 Y HN 0.396 nan 8.280 nan 0.000 0.495 99 K N 6.422 126.432 120.400 -0.650 0.000 2.211 99 K HA 0.133 4.453 4.320 0.000 0.000 0.275 99 K C -0.788 175.394 176.600 -0.697 0.000 1.024 99 K CA -0.636 55.379 56.287 -0.454 0.000 0.887 99 K CB 0.821 33.181 32.500 -0.233 0.000 1.084 99 K HN 0.665 nan 8.250 nan 0.000 0.463 100 W N 4.499 125.588 121.300 -0.352 0.000 2.218 100 W HA 0.117 4.777 4.660 0.000 0.000 0.326 100 W C -1.901 174.518 176.519 -0.166 0.000 1.276 100 W CA -1.947 55.264 57.345 -0.223 0.000 1.210 100 W CB 0.552 29.994 29.460 -0.030 0.000 1.143 100 W HN 0.351 nan 8.180 nan 0.000 0.563 101 P HA -0.050 nan 4.420 nan 0.000 0.262 101 P C -1.579 175.769 177.300 0.081 0.000 1.182 101 P CA -0.543 62.589 63.100 0.053 0.000 0.761 101 P CB 0.186 31.919 31.700 0.055 0.000 0.795 102 P HA -0.201 nan 4.420 nan 0.000 0.218 102 P C 0.730 178.041 177.300 0.019 0.000 1.146 102 P CA 1.515 64.633 63.100 0.031 0.000 0.813 102 P CB -0.207 31.502 31.700 0.015 0.000 0.778 103 N N -0.861 117.853 118.700 0.022 0.000 2.449 103 N HA -0.054 4.686 4.740 0.000 0.000 0.191 103 N C 0.291 175.808 175.510 0.012 0.000 1.161 103 N CA 0.423 53.481 53.050 0.013 0.000 0.863 103 N CB -0.430 38.066 38.487 0.014 0.000 0.980 103 N HN 0.104 nan 8.380 nan 0.000 0.458 104 D N 0.271 120.683 120.400 0.021 0.000 2.881 104 D HA 0.113 4.753 4.640 0.000 0.000 0.325 104 D C -0.710 175.550 176.300 -0.067 0.000 1.621 104 D CA -0.262 53.748 54.000 0.017 0.000 0.785 104 D CB 0.751 41.606 40.800 0.091 0.000 1.233 104 D HN 0.165 nan 8.370 nan 0.000 0.447 105 R N 2.165 122.575 120.500 -0.149 0.000 2.248 105 R HA 0.259 4.599 4.340 0.000 0.000 0.328 105 R C -2.251 173.776 176.300 -0.456 0.000 1.067 105 R CA -1.064 54.808 56.100 -0.380 0.000 0.924 105 R CB 0.696 30.855 30.300 -0.234 0.000 1.013 105 R HN -0.008 nan 8.270 nan 0.000 0.454 106 P HA 0.077 nan 4.420 nan 0.000 0.275 106 P C -0.752 176.290 177.300 -0.431 0.000 1.228 106 P CA -0.247 62.570 63.100 -0.472 0.000 0.786 106 P CB 1.273 32.682 31.700 -0.484 0.000 0.927 107 S N 0.818 116.359 115.700 -0.264 0.000 2.472 107 S HA 0.646 5.116 4.470 0.000 0.000 0.303 107 S C -0.064 174.456 174.600 -0.133 0.000 1.099 107 S CA -0.384 57.699 58.200 -0.194 0.000 1.077 107 S CB 1.072 64.207 63.200 -0.107 0.000 1.031 107 S HN 0.657 nan 8.310 nan 0.000 0.487 108 T N -0.413 114.094 114.554 -0.078 0.000 2.900 108 T HA 0.524 4.874 4.350 0.000 0.000 0.295 108 T C 0.361 175.082 174.700 0.036 0.000 1.044 108 T CA -0.957 61.124 62.100 -0.031 0.000 0.995 108 T CB 1.899 70.740 68.868 -0.045 0.000 1.072 108 T HN 0.522 nan 8.240 nan 0.000 0.473 109 R N 0.739 121.245 120.500 0.010 0.000 2.237 109 R HA 0.565 4.905 4.340 0.000 0.000 0.195 109 R C 0.333 176.632 176.300 -0.002 0.000 0.956 109 R CA 0.310 56.419 56.100 0.015 0.000 1.029 109 R CB 0.162 30.463 30.300 0.002 0.000 0.972 109 R HN 0.847 nan 8.270 nan 0.000 0.493 110 A N 0.699 123.509 122.820 -0.018 0.000 2.449 110 A HA 0.540 4.860 4.320 0.000 0.000 0.302 110 A C -1.780 175.775 177.584 -0.049 0.000 1.048 110 A CA -0.919 51.089 52.037 -0.048 0.000 0.708 110 A CB 1.571 20.538 19.000 -0.054 0.000 1.274 110 A HN 0.207 nan 8.150 nan 0.000 0.410 111 D N 0.371 120.735 120.400 -0.061 0.000 2.523 111 D HA 0.605 5.245 4.640 0.000 0.000 0.236 111 D C -0.845 175.429 176.300 -0.043 0.000 1.094 111 D CA -0.414 53.565 54.000 -0.036 0.000 0.942 111 D CB 2.173 43.067 40.800 0.157 0.000 1.447 111 D HN 0.526 nan 8.370 nan 0.000 0.479 112 R N 0.858 121.359 120.500 0.002 0.000 2.510 112 R HA 0.465 4.805 4.340 0.000 0.000 0.287 112 R C -1.978 174.499 176.300 0.296 0.000 1.084 112 R CA -0.733 55.434 56.100 0.112 0.000 0.934 112 R CB 1.347 31.732 30.300 0.142 0.000 1.201 112 R HN 0.277 nan 8.270 nan 0.000 0.431 113 L N 3.349 124.813 121.223 0.402 0.000 2.409 113 L HA 0.836 5.176 4.340 0.000 0.000 0.272 113 L C -1.656 175.421 176.870 0.344 0.000 0.980 113 L CA -0.246 54.875 54.840 0.469 0.000 0.826 113 L CB 1.969 44.323 42.059 0.492 0.000 1.268 113 L HN 0.751 nan 8.230 nan 0.000 0.407 114 A N 5.494 128.508 122.820 0.322 0.000 2.475 114 A HA 0.914 5.234 4.320 0.000 0.000 0.301 114 A C -1.483 176.222 177.584 0.202 0.000 1.059 114 A CA -0.487 51.679 52.037 0.216 0.000 0.710 114 A CB 1.435 20.519 19.000 0.141 0.000 1.288 114 A HN 0.837 nan 8.150 nan 0.000 0.408 115 I N 0.259 120.930 120.570 0.169 0.000 2.908 115 I HA 0.620 4.790 4.170 0.000 0.000 0.300 115 I C 0.008 176.246 176.117 0.200 0.000 1.385 115 I CA -0.518 60.888 61.300 0.177 0.000 1.004 115 I CB 2.211 40.283 38.000 0.119 0.000 1.309 115 I HN 0.883 nan 8.210 nan 0.000 0.449 116 G N 4.830 113.766 108.800 0.226 0.000 2.348 116 G HA2 0.659 4.619 3.960 0.000 0.000 0.312 116 G HA3 0.659 4.619 3.960 0.000 0.000 0.312 116 G C -1.342 173.740 174.900 0.303 0.000 1.126 116 G CA -0.332 44.846 45.100 0.129 0.000 0.865 116 G HN 0.592 nan 8.290 nan 0.000 0.474 117 F N 0.191 120.118 119.950 -0.040 0.000 2.686 117 F HA 0.831 5.358 4.527 0.000 0.000 0.311 117 F C -0.456 175.475 175.800 0.217 0.000 1.128 117 F CA -1.404 56.713 58.000 0.196 0.000 0.946 117 F CB 1.788 40.843 39.000 0.092 0.000 1.336 117 F HN 0.624 nan 8.300 nan 0.000 0.457 118 S N 0.507 116.575 115.700 0.614 0.000 2.536 118 S HA 0.812 5.282 4.470 0.000 0.000 0.271 118 S C -1.019 173.878 174.600 0.495 0.000 1.134 118 S CA -0.428 58.036 58.200 0.441 0.000 0.897 118 S CB 1.540 64.954 63.200 0.358 0.000 1.094 118 S HN 1.323 nan 8.310 nan 0.000 0.473 119 T N -0.340 114.435 114.554 0.370 0.000 2.893 119 T HA 0.399 4.749 4.350 0.000 0.000 0.337 119 T C 0.094 174.886 174.700 0.153 0.000 1.587 119 T CA -0.019 62.199 62.100 0.197 0.000 1.066 119 T CB 1.121 70.124 68.868 0.226 0.000 1.414 119 T HN 1.599 nan 8.240 nan 0.000 0.488 120 V N 0.902 120.854 119.914 0.064 0.000 3.621 120 V HA 0.429 4.549 4.120 0.000 0.000 0.285 120 V C 0.795 176.910 176.094 0.035 0.000 1.346 120 V CA 0.148 62.482 62.300 0.057 0.000 1.104 120 V CB -0.721 31.122 31.823 0.035 0.000 0.913 120 V HN 0.811 nan 8.190 nan 0.000 0.432 121 Q N 0.961 120.772 119.800 0.018 0.000 2.392 121 Q HA 0.228 4.568 4.340 0.000 0.000 0.262 121 Q C 0.649 176.658 176.000 0.015 0.000 1.003 121 Q CA 0.191 55.994 55.803 0.001 0.000 0.888 121 Q CB 1.045 29.772 28.738 -0.019 0.000 1.260 121 Q HN 0.442 nan 8.270 nan 0.000 0.435 122 K N 0.914 121.310 120.400 -0.008 0.000 2.314 122 K HA 0.033 4.353 4.320 0.000 0.000 0.198 122 K C -0.185 176.392 176.600 -0.037 0.000 1.045 122 K CA 0.700 56.968 56.287 -0.031 0.000 0.988 122 K CB 0.563 33.029 32.500 -0.057 0.000 0.783 122 K HN 0.441 nan 8.250 nan 0.000 0.484 123 E N 0.147 120.340 120.200 -0.011 0.000 2.260 123 E HA 0.530 4.880 4.350 0.000 0.000 0.266 123 E C -1.391 175.228 176.600 0.031 0.000 0.887 123 E CA -0.486 55.918 56.400 0.007 0.000 0.777 123 E CB 2.132 31.833 29.700 0.003 0.000 1.205 123 E HN 0.122 nan 8.360 nan 0.000 0.414 124 A N 1.710 124.560 122.820 0.050 0.000 2.599 124 A HA 0.517 4.837 4.320 0.000 0.000 0.294 124 A C -1.356 176.268 177.584 0.066 0.000 1.055 124 A CA -0.595 51.490 52.037 0.081 0.000 0.683 124 A CB 1.268 20.375 19.000 0.177 0.000 1.278 124 A HN 0.220 nan 8.150 nan 0.000 0.412 125 V N 2.750 122.695 119.914 0.051 0.000 2.407 125 V HA 0.314 4.434 4.120 0.000 0.000 0.278 125 V C 0.542 176.598 176.094 -0.064 0.000 1.037 125 V CA -0.076 62.236 62.300 0.019 0.000 0.900 125 V CB 1.157 32.991 31.823 0.019 0.000 0.983 125 V HN 0.862 nan 8.190 nan 0.000 0.459 126 L N 5.603 126.718 121.223 -0.180 0.000 2.189 126 L HA 0.299 4.639 4.340 0.000 0.000 0.199 126 L C 0.312 176.999 176.870 -0.305 0.000 1.074 126 L CA 1.286 55.889 54.840 -0.396 0.000 0.783 126 L CB 0.170 41.911 42.059 -0.530 0.000 0.955 126 L HN 0.457 nan 8.230 nan 0.000 0.460 127 V N -0.778 119.007 119.914 -0.216 0.000 2.841 127 V HA 0.533 4.653 4.120 0.000 0.000 0.310 127 V C -0.780 175.244 176.094 -0.116 0.000 1.090 127 V CA -0.804 61.399 62.300 -0.163 0.000 0.930 127 V CB 2.542 34.267 31.823 -0.164 0.000 1.014 127 V HN 0.207 nan 8.190 nan 0.000 0.425 128 R N 2.380 122.834 120.500 -0.077 0.000 2.533 128 R HA 0.742 5.082 4.340 0.000 0.000 0.288 128 R C -2.096 174.209 176.300 0.009 0.000 1.039 128 R CA -0.375 55.713 56.100 -0.020 0.000 0.909 128 R CB 2.207 32.512 30.300 0.008 0.000 1.195 128 R HN 0.548 nan 8.270 nan 0.000 0.438 129 V N 4.229 124.178 119.914 0.058 0.000 2.394 129 V HA 0.365 4.485 4.120 0.000 0.000 0.282 129 V C -0.390 175.910 176.094 0.342 0.000 1.031 129 V CA -0.474 61.913 62.300 0.145 0.000 0.881 129 V CB 1.587 33.459 31.823 0.082 0.000 0.982 129 V HN 0.740 nan 8.190 nan 0.000 0.451 130 D N 2.483 123.057 120.400 0.291 0.000 2.362 130 D HA 0.390 5.030 4.640 0.000 0.000 0.247 130 D C 0.009 176.465 176.300 0.259 0.000 1.050 130 D CA -0.082 54.098 54.000 0.300 0.000 0.839 130 D CB 2.363 43.270 40.800 0.179 0.000 1.283 130 D HN 0.637 nan 8.370 nan 0.000 0.477 131 S N 0.974 116.864 115.700 0.316 0.000 2.600 131 S HA 0.242 4.712 4.470 0.000 0.000 0.265 131 S C 0.557 175.228 174.600 0.119 0.000 1.325 131 S CA -0.662 57.648 58.200 0.184 0.000 1.002 131 S CB 0.824 64.180 63.200 0.261 0.000 0.921 131 S HN 0.312 nan 8.310 nan 0.000 0.554 132 S N 1.621 117.360 115.700 0.064 0.000 2.563 132 S HA 0.128 4.598 4.470 0.000 0.000 0.269 132 S C 0.468 175.102 174.600 0.057 0.000 1.364 132 S CA -0.478 57.753 58.200 0.051 0.000 1.010 132 S CB -0.025 63.191 63.200 0.026 0.000 0.877 132 S HN 0.768 nan 8.310 nan 0.000 0.549 133 S N 1.261 116.987 115.700 0.044 0.000 2.552 133 S HA 0.409 4.879 4.470 0.000 0.000 0.289 133 S C 1.516 176.137 174.600 0.035 0.000 1.304 133 S CA 0.395 58.617 58.200 0.037 0.000 1.063 133 S CB 0.273 63.488 63.200 0.025 0.000 0.848 133 S HN 1.187 nan 8.310 nan 0.000 0.499 134 G N 1.844 110.665 108.800 0.035 0.000 2.279 134 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 134 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 134 G C -0.129 174.797 174.900 0.044 0.000 1.015 134 G CA -0.279 44.841 45.100 0.033 0.000 0.621 134 G HN 0.585 nan 8.290 nan 0.000 0.506 135 L N 0.858 122.117 121.223 0.060 0.000 2.322 135 L HA 0.677 5.017 4.340 0.000 0.000 0.279 135 L C 1.681 178.616 176.870 0.108 0.000 1.036 135 L CA -0.220 54.669 54.840 0.080 0.000 0.807 135 L CB 1.722 43.835 42.059 0.090 0.000 1.226 135 L HN 0.131 nan 8.230 nan 0.000 0.433 136 G N -0.058 108.810 108.800 0.113 0.000 2.712 136 G HA2 -0.040 3.920 3.960 0.000 0.000 0.212 136 G HA3 -0.040 3.920 3.960 0.000 0.000 0.212 136 G C 0.202 175.237 174.900 0.226 0.000 1.142 136 G CA -0.178 45.008 45.100 0.143 0.000 0.789 136 G HN 0.578 nan 8.290 nan 0.000 0.535 137 D N 0.147 120.671 120.400 0.206 0.000 2.414 137 D HA 0.439 5.079 4.640 0.000 0.000 0.242 137 D C -0.157 176.301 176.300 0.264 0.000 1.129 137 D CA 0.386 54.480 54.000 0.158 0.000 0.885 137 D CB 0.698 41.653 40.800 0.259 0.000 1.198 137 D HN 0.490 nan 8.370 nan 0.000 0.437 138 Y N -0.612 119.579 120.300 -0.182 0.000 2.677 138 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 138 Y C -2.235 173.491 175.900 -0.290 0.000 1.196 138 Y CA -1.468 56.572 58.100 -0.101 0.000 1.059 138 Y CB 1.085 39.549 38.460 0.006 0.000 1.315 138 Y HN 0.318 nan 8.280 nan 0.000 0.455 139 L N 2.035 123.246 121.223 -0.020 0.000 2.470 139 L HA 0.655 4.995 4.340 0.000 0.000 0.268 139 L C -1.701 175.188 176.870 0.032 0.000 0.964 139 L CA -0.357 54.410 54.840 -0.121 0.000 0.839 139 L CB 2.152 44.140 42.059 -0.119 0.000 1.276 139 L HN 0.920 nan 8.230 nan 0.000 0.403 140 E N 4.581 124.760 120.200 -0.036 0.000 2.265 140 E HA 0.315 4.665 4.350 0.000 0.000 0.262 140 E C -1.925 174.493 176.600 -0.304 0.000 0.889 140 E CA -0.851 55.514 56.400 -0.058 0.000 0.789 140 E CB 2.030 31.805 29.700 0.125 0.000 1.221 140 E HN 0.615 nan 8.360 nan 0.000 0.414 141 L N 6.830 127.879 121.223 -0.290 0.000 2.265 141 L HA 0.390 4.730 4.340 0.000 0.000 0.288 141 L C -0.859 175.853 176.870 -0.263 0.000 1.058 141 L CA 0.139 54.762 54.840 -0.361 0.000 0.809 141 L CB 0.390 42.282 42.059 -0.279 0.000 1.179 141 L HN 0.606 nan 8.230 nan 0.000 0.429 142 H N 3.562 122.538 119.070 -0.158 0.000 2.985 142 H HA 0.582 5.138 4.556 0.000 0.000 0.360 142 H C -1.245 174.010 175.328 -0.122 0.000 1.221 142 H CA -1.321 54.649 56.048 -0.130 0.000 1.121 142 H CB 1.411 31.127 29.762 -0.077 0.000 1.854 142 H HN 0.479 nan 8.280 nan 0.000 0.551 143 I N 1.608 122.246 120.570 0.113 0.000 2.404 143 I HA 0.206 4.376 4.170 0.000 0.000 0.293 143 I C -0.913 175.251 176.117 0.079 0.000 0.992 143 I CA -0.366 60.970 61.300 0.059 0.000 1.149 143 I CB 1.507 39.506 38.000 -0.001 0.000 1.315 143 I HN 0.607 nan 8.210 nan 0.000 0.446 144 H N 5.565 124.608 119.070 -0.044 0.000 2.934 144 H HA 0.250 4.806 4.556 0.000 0.000 0.340 144 H C -0.888 174.408 175.328 -0.053 0.000 1.008 144 H CA -0.424 55.571 56.048 -0.088 0.000 1.317 144 H CB 1.122 30.780 29.762 -0.172 0.000 1.670 144 H HN 0.578 nan 8.280 nan 0.000 0.516 145 Q N 3.727 123.231 119.800 -0.493 0.000 2.453 145 Q HA -0.235 4.105 4.340 0.000 0.000 0.294 145 Q C 0.912 176.824 176.000 -0.147 0.000 1.295 145 Q CA 1.016 56.623 55.803 -0.328 0.000 0.853 145 Q CB -1.715 26.806 28.738 -0.361 0.000 1.193 145 Q HN 1.291 nan 8.270 nan 0.000 0.461 146 G N -0.664 108.081 108.800 -0.092 0.000 2.155 146 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 146 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 146 G C -0.106 174.773 174.900 -0.035 0.000 0.983 146 G CA 0.691 45.768 45.100 -0.039 0.000 0.676 146 G HN 0.184 nan 8.290 nan 0.000 0.528 147 K N -0.115 120.263 120.400 -0.036 0.000 2.345 147 K HA 0.595 4.915 4.320 0.000 0.000 0.255 147 K C -0.150 176.446 176.600 -0.006 0.000 0.934 147 K CA -0.980 55.283 56.287 -0.039 0.000 0.801 147 K CB 2.527 35.005 32.500 -0.037 0.000 1.137 147 K HN 0.246 nan 8.250 nan 0.000 0.424 148 I N 1.061 121.611 120.570 -0.034 0.000 2.472 148 I HA 0.440 4.610 4.170 0.000 0.000 0.290 148 I C 0.236 176.343 176.117 -0.016 0.000 1.016 148 I CA 0.598 61.872 61.300 -0.043 0.000 1.348 148 I CB 1.027 38.972 38.000 -0.092 0.000 1.417 148 I HN 0.739 nan 8.210 nan 0.000 0.521 149 G N 5.179 113.966 108.800 -0.022 0.000 2.608 149 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 149 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 149 G C -2.061 172.638 174.900 -0.334 0.000 1.425 149 G CA -0.472 44.590 45.100 -0.065 0.000 0.787 149 G HN 0.477 nan 8.290 nan 0.000 0.484 150 V N 0.241 119.973 119.914 -0.304 0.000 2.656 150 V HA 0.664 4.784 4.120 0.000 0.000 0.307 150 V C -0.315 175.600 176.094 -0.299 0.000 1.051 150 V CA -0.860 61.149 62.300 -0.484 0.000 0.893 150 V CB 1.952 33.387 31.823 -0.646 0.000 0.999 150 V HN 0.788 nan 8.190 nan 0.000 0.426 151 K N 4.375 124.590 120.400 -0.308 0.000 2.345 151 K HA 0.748 5.068 4.320 0.000 0.000 0.255 151 K C -1.460 175.068 176.600 -0.119 0.000 0.934 151 K CA -0.458 55.770 56.287 -0.098 0.000 0.801 151 K CB 1.570 34.154 32.500 0.140 0.000 1.137 151 K HN 0.607 nan 8.250 nan 0.000 0.424 152 F N 0.680 120.402 119.950 -0.381 0.000 2.643 152 F HA 0.610 5.137 4.527 0.000 0.000 0.314 152 F C -1.264 174.101 175.800 -0.725 0.000 1.096 152 F CA -1.059 56.512 58.000 -0.715 0.000 0.953 152 F CB 1.572 40.274 39.000 -0.497 0.000 1.345 152 F HN 0.326 nan 8.300 nan 0.000 0.468 153 N N 0.695 118.939 118.700 -0.760 0.000 2.425 153 N HA 0.413 5.153 4.740 0.000 0.000 0.289 153 N C -0.880 174.460 175.510 -0.282 0.000 1.074 153 N CA -0.414 52.358 53.050 -0.464 0.000 0.905 153 N CB 2.532 40.778 38.487 -0.400 0.000 1.586 153 N HN 0.955 nan 8.380 nan 0.000 0.490 154 V N 0.623 120.479 119.914 -0.097 0.000 3.159 154 V HA 0.638 4.758 4.120 0.000 0.000 0.333 154 V C 0.916 177.018 176.094 0.015 0.000 1.424 154 V CA 0.662 62.937 62.300 -0.041 0.000 1.125 154 V CB 0.214 32.050 31.823 0.021 0.000 1.075 154 V HN 0.836 nan 8.190 nan 0.000 0.482 155 G N -0.231 108.569 108.800 -0.001 0.000 2.551 155 G HA2 -0.177 3.783 3.960 0.000 0.000 0.186 155 G HA3 -0.177 3.783 3.960 0.000 0.000 0.186 155 G C 0.485 175.389 174.900 0.006 0.000 1.002 155 G CA 0.446 45.556 45.100 0.018 0.000 0.723 155 G HN 0.449 nan 8.290 nan 0.000 0.481 156 T N 0.600 115.149 114.554 -0.009 0.000 3.523 156 T HA 0.387 4.737 4.350 0.000 0.000 0.216 156 T C 0.237 174.919 174.700 -0.030 0.000 0.922 156 T CA 1.135 63.226 62.100 -0.014 0.000 1.558 156 T CB 0.241 69.101 68.868 -0.012 0.000 1.424 156 T HN 0.271 nan 8.240 nan 0.000 0.452 157 D N 0.748 121.111 120.400 -0.062 0.000 2.566 157 D HA 0.364 5.004 4.640 0.000 0.000 0.254 157 D C -1.368 174.843 176.300 -0.149 0.000 1.090 157 D CA -0.560 53.395 54.000 -0.076 0.000 1.034 157 D CB 1.066 41.825 40.800 -0.067 0.000 1.434 157 D HN 0.083 nan 8.370 nan 0.000 0.509 158 D N 0.552 120.875 120.400 -0.129 0.000 2.488 158 D HA 0.216 4.856 4.640 0.000 0.000 0.238 158 D C -0.075 176.040 176.300 -0.308 0.000 1.138 158 D CA 0.600 54.478 54.000 -0.203 0.000 0.873 158 D CB 0.601 41.359 40.800 -0.068 0.000 1.183 158 D HN 0.197 nan 8.370 nan 0.000 0.458 159 I N 1.242 121.472 120.570 -0.567 0.000 2.498 159 I HA 0.502 4.672 4.170 0.000 0.000 0.290 159 I C -0.231 175.564 176.117 -0.537 0.000 1.032 159 I CA -0.824 60.110 61.300 -0.609 0.000 1.073 159 I CB 1.957 39.370 38.000 -0.978 0.000 1.251 159 I HN 0.291 nan 8.210 nan 0.000 0.426 160 A N 7.166 129.837 122.820 -0.248 0.000 2.350 160 A HA 0.893 5.213 4.320 0.000 0.000 0.324 160 A C -1.060 176.510 177.584 -0.023 0.000 1.118 160 A CA -0.557 51.417 52.037 -0.104 0.000 0.783 160 A CB 1.447 20.417 19.000 -0.049 0.000 1.236 160 A HN 0.747 nan 8.150 nan 0.000 0.457 161 I N 0.919 121.511 120.570 0.037 0.000 2.607 161 I HA 0.544 4.714 4.170 0.000 0.000 0.290 161 I C -0.955 175.194 176.117 0.053 0.000 1.129 161 I CA -0.169 61.174 61.300 0.071 0.000 1.042 161 I CB 1.667 39.766 38.000 0.165 0.000 1.242 161 I HN 0.830 nan 8.210 nan 0.000 0.421 162 E N 5.104 125.327 120.200 0.038 0.000 2.293 162 E HA 0.268 4.618 4.350 0.000 0.000 0.270 162 E C -1.460 175.135 176.600 -0.008 0.000 0.879 162 E CA -0.716 55.698 56.400 0.023 0.000 0.756 162 E CB 1.879 31.601 29.700 0.035 0.000 1.208 162 E HN 0.517 nan 8.360 nan 0.000 0.428 163 E N 2.075 122.249 120.200 -0.043 0.000 1.936 163 E HA 0.089 4.439 4.350 0.000 0.000 0.267 163 E C -0.310 176.201 176.600 -0.149 0.000 1.076 163 E CA -0.124 56.206 56.400 -0.117 0.000 0.870 163 E CB 0.323 29.914 29.700 -0.181 0.000 1.093 163 E HN 0.385 nan 8.360 nan 0.000 0.411 164 S N 2.549 118.182 115.700 -0.112 0.000 2.679 164 S HA 0.212 4.682 4.470 0.000 0.000 0.233 164 S C 0.541 175.067 174.600 -0.123 0.000 0.951 164 S CA -0.037 58.109 58.200 -0.089 0.000 0.973 164 S CB -0.112 63.068 63.200 -0.033 0.000 0.778 164 S HN 0.484 nan 8.310 nan 0.000 0.477 165 N N 0.693 119.248 118.700 -0.240 0.000 2.486 165 N HA 0.374 5.114 4.740 0.000 0.000 0.242 165 N C 0.182 175.417 175.510 -0.459 0.000 1.083 165 N CA 0.309 53.193 53.050 -0.276 0.000 0.844 165 N CB 0.380 38.732 38.487 -0.226 0.000 1.527 165 N HN 0.399 nan 8.380 nan 0.000 0.462 166 A N 1.310 123.629 122.820 -0.836 0.000 2.444 166 A HA 0.275 4.595 4.320 0.000 0.000 0.273 166 A C -0.260 177.094 177.584 -0.385 0.000 1.136 166 A CA -0.048 51.477 52.037 -0.854 0.000 0.799 166 A CB -0.474 17.738 19.000 -1.313 0.000 1.081 166 A HN 0.283 nan 8.150 nan 0.000 0.509 167 I N 3.710 124.161 120.570 -0.198 0.000 2.471 167 I HA 0.243 4.413 4.170 0.000 0.000 0.286 167 I C 0.578 176.611 176.117 -0.140 0.000 1.079 167 I CA -0.371 60.865 61.300 -0.106 0.000 1.398 167 I CB 0.772 38.761 38.000 -0.019 0.000 1.403 167 I HN 0.622 nan 8.210 nan 0.000 0.530 168 I N 4.012 124.516 120.570 -0.109 0.000 4.338 168 I HA 0.348 4.518 4.170 0.000 0.000 0.329 168 I C 0.185 176.425 176.117 0.205 0.000 1.378 168 I CA 0.107 61.319 61.300 -0.147 0.000 1.170 168 I CB -0.668 37.301 38.000 -0.050 0.000 1.206 168 I HN 0.518 nan 8.210 nan 0.000 0.432 169 N N 1.485 120.276 118.700 0.152 0.000 3.324 169 N HA 0.093 4.833 4.740 0.000 0.000 0.302 169 N C -0.136 175.459 175.510 0.141 0.000 1.360 169 N CA -0.065 53.087 53.050 0.170 0.000 1.190 169 N CB -0.316 38.228 38.487 0.095 0.000 1.462 169 N HN 0.543 nan 8.380 nan 0.000 0.532 170 D N -2.035 118.476 120.400 0.184 0.000 2.540 170 D HA 0.169 4.809 4.640 0.000 0.000 0.229 170 D C 1.091 177.466 176.300 0.124 0.000 1.250 170 D CA 0.046 54.132 54.000 0.143 0.000 0.817 170 D CB -0.233 40.663 40.800 0.159 0.000 1.060 170 D HN 0.323 nan 8.370 nan 0.000 0.508 171 G N 0.742 109.625 108.800 0.138 0.000 2.267 171 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 171 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 171 G C 0.319 175.269 174.900 0.083 0.000 0.998 171 G CA 0.333 45.500 45.100 0.111 0.000 0.620 171 G HN 0.425 nan 8.290 nan 0.000 0.529 172 K N -0.192 120.227 120.400 0.032 0.000 2.154 172 K HA 0.426 4.746 4.320 0.000 0.000 0.264 172 K C 0.025 176.424 176.600 -0.336 0.000 1.008 172 K CA -0.812 55.409 56.287 -0.111 0.000 0.937 172 K CB 1.005 33.419 32.500 -0.144 0.000 1.002 172 K HN 0.185 nan 8.250 nan 0.000 0.469 173 Y N 2.870 122.887 120.300 -0.471 0.000 2.511 173 Y HA -0.021 4.529 4.550 0.000 0.000 0.332 173 Y C -0.234 175.122 175.900 -0.905 0.000 1.177 173 Y CA 0.679 58.415 58.100 -0.606 0.000 1.422 173 Y CB 0.404 38.568 38.460 -0.494 0.000 1.271 173 Y HN 0.460 nan 8.280 nan 0.000 0.550 174 H N 3.440 121.755 119.070 -1.259 0.000 2.980 174 H HA 0.554 5.110 4.556 0.000 0.000 0.367 174 H C -1.338 173.261 175.328 -1.214 0.000 1.206 174 H CA -0.787 54.597 56.048 -1.105 0.000 1.126 174 H CB 1.708 30.850 29.762 -1.032 0.000 1.838 174 H HN 0.473 nan 8.280 nan 0.000 0.552 175 V N 1.899 121.528 119.914 -0.475 0.000 2.555 175 V HA 0.340 4.460 4.120 0.000 0.000 0.302 175 V C -0.238 175.868 176.094 0.021 0.000 1.038 175 V CA -0.774 61.394 62.300 -0.220 0.000 0.887 175 V CB 2.301 34.053 31.823 -0.119 0.000 0.991 175 V HN 0.437 nan 8.190 nan 0.000 0.434 176 V N 6.240 126.242 119.914 0.145 0.000 2.604 176 V HA 0.688 4.808 4.120 0.000 0.000 0.305 176 V C -0.581 175.594 176.094 0.136 0.000 1.043 176 V CA -0.566 61.832 62.300 0.163 0.000 0.888 176 V CB 2.037 33.985 31.823 0.207 0.000 0.995 176 V HN 0.947 nan 8.190 nan 0.000 0.429 177 R N 5.431 126.005 120.500 0.123 0.000 2.513 177 R HA 0.528 4.868 4.340 0.000 0.000 0.301 177 R C -1.636 174.761 176.300 0.161 0.000 0.968 177 R CA -0.368 55.804 56.100 0.121 0.000 0.872 177 R CB 2.316 32.652 30.300 0.059 0.000 1.177 177 R HN 0.680 nan 8.270 nan 0.000 0.444 178 F N 1.075 121.041 119.950 0.027 0.000 2.532 178 F HA 0.562 5.089 4.527 -0.000 0.000 0.321 178 F C -0.811 174.986 175.800 -0.005 0.000 1.089 178 F CA -0.314 57.687 58.000 0.003 0.000 0.926 178 F CB 2.409 41.408 39.000 -0.001 0.000 1.168 178 F HN 0.259 nan 8.300 nan 0.000 0.459 179 T N 5.934 119.854 114.554 -1.057 0.000 2.886 179 T HA 0.469 4.819 4.350 0.000 0.000 0.292 179 T C -1.399 172.565 174.700 -1.228 0.000 1.012 179 T CA -0.677 60.931 62.100 -0.820 0.000 0.982 179 T CB 1.441 70.061 68.868 -0.413 0.000 1.018 179 T HN 0.760 nan 8.240 nan 0.000 0.451 180 R N 1.588 121.635 120.500 -0.755 0.000 2.686 180 R HA 0.701 5.041 4.340 0.000 0.000 0.286 180 R C -1.384 174.744 176.300 -0.287 0.000 0.969 180 R CA -0.553 55.208 56.100 -0.566 0.000 0.898 180 R CB 1.566 31.555 30.300 -0.518 0.000 1.183 180 R HN 0.594 nan 8.270 nan 0.000 0.456 181 S N 2.894 118.474 115.700 -0.201 0.000 2.721 181 S HA 0.479 4.949 4.470 0.000 0.000 0.264 181 S C 0.322 174.899 174.600 -0.037 0.000 1.161 181 S CA 0.390 58.532 58.200 -0.097 0.000 1.113 181 S CB 0.814 63.970 63.200 -0.073 0.000 1.079 181 S HN 1.101 nan 8.310 nan 0.000 0.479 182 G N 4.518 113.308 108.800 -0.017 0.000 2.660 182 G HA2 -0.322 3.638 3.960 0.000 0.000 0.321 182 G HA3 -0.322 3.638 3.960 0.000 0.000 0.321 182 G C 1.041 175.987 174.900 0.075 0.000 1.246 182 G CA 0.493 45.611 45.100 0.029 0.000 1.000 182 G HN 1.687 nan 8.290 nan 0.000 0.550 183 G N 0.405 109.274 108.800 0.115 0.000 2.712 183 G HA2 0.207 4.167 3.960 0.000 0.000 0.212 183 G HA3 0.207 4.167 3.960 0.000 0.000 0.212 183 G C 0.691 175.726 174.900 0.224 0.000 1.142 183 G CA 1.004 46.221 45.100 0.195 0.000 0.789 183 G HN 0.670 nan 8.290 nan 0.000 0.535 184 N N 0.683 119.448 118.700 0.110 0.000 2.493 184 N HA 0.642 5.383 4.740 0.000 0.000 0.275 184 N C -0.264 175.205 175.510 -0.069 0.000 1.186 184 N CA 0.106 53.160 53.050 0.007 0.000 0.978 184 N CB 1.758 40.236 38.487 -0.015 0.000 1.184 184 N HN 0.215 nan 8.380 nan 0.000 0.487 185 A N -0.056 122.665 122.820 -0.165 0.000 2.606 185 A HA 0.723 5.043 4.320 0.000 0.000 0.293 185 A C -0.874 176.550 177.584 -0.267 0.000 1.082 185 A CA -0.588 51.308 52.037 -0.235 0.000 0.685 185 A CB 1.157 20.196 19.000 0.066 0.000 1.284 185 A HN 0.468 nan 8.150 nan 0.000 0.408 186 T N 0.591 114.943 114.554 -0.336 0.000 2.907 186 T HA 0.725 5.075 4.350 0.000 0.000 0.292 186 T C -1.298 173.330 174.700 -0.120 0.000 1.043 186 T CA -0.329 61.649 62.100 -0.203 0.000 1.003 186 T CB 1.455 70.208 68.868 -0.191 0.000 1.084 186 T HN 0.988 nan 8.240 nan 0.000 0.483 187 L N 2.713 123.935 121.223 -0.002 0.000 2.482 187 L HA 0.622 4.962 4.340 0.000 0.000 0.263 187 L C -1.362 175.541 176.870 0.055 0.000 0.957 187 L CA -0.304 54.584 54.840 0.080 0.000 0.836 187 L CB 2.086 44.225 42.059 0.133 0.000 1.324 187 L HN 0.841 nan 8.230 nan 0.000 0.406 188 Q N 3.304 123.145 119.800 0.067 0.000 2.416 188 Q HA 0.808 5.148 4.340 0.000 0.000 0.281 188 Q C -2.126 173.922 176.000 0.080 0.000 1.067 188 Q CA -0.961 54.887 55.803 0.075 0.000 0.809 188 Q CB 2.536 31.323 28.738 0.082 0.000 1.418 188 Q HN 0.410 nan 8.270 nan 0.000 0.411 189 V N 3.362 123.325 119.914 0.082 0.000 2.409 189 V HA 0.284 4.404 4.120 0.000 0.000 0.291 189 V C -0.157 176.047 176.094 0.182 0.000 1.020 189 V CA -0.079 62.260 62.300 0.065 0.000 0.848 189 V CB 1.053 32.818 31.823 -0.096 0.000 0.990 189 V HN 1.032 nan 8.190 nan 0.000 0.430 190 D N 3.538 124.022 120.400 0.139 0.000 3.771 190 D HA -0.252 4.388 4.640 0.000 0.000 0.145 190 D C 1.059 177.456 176.300 0.162 0.000 0.892 190 D CA 1.815 55.913 54.000 0.163 0.000 1.080 190 D CB -0.706 40.251 40.800 0.262 0.000 0.498 190 D HN 0.622 nan 8.370 nan 0.000 0.499 191 S N -0.391 115.411 115.700 0.170 0.000 2.601 191 S HA 0.182 4.652 4.470 0.000 0.000 0.244 191 S C -0.250 174.398 174.600 0.078 0.000 1.001 191 S CA -0.543 57.708 58.200 0.086 0.000 0.984 191 S CB 0.017 63.223 63.200 0.010 0.000 0.842 191 S HN 0.199 nan 8.310 nan 0.000 0.474 192 W N 2.893 124.199 121.300 0.009 0.000 2.126 192 W HA 0.317 4.977 4.660 0.000 0.000 0.346 192 W C -2.413 174.112 176.519 0.010 0.000 1.279 192 W CA -1.693 55.657 57.345 0.009 0.000 1.259 192 W CB -0.499 28.965 29.460 0.007 0.000 1.133 192 W HN 0.034 nan 8.180 nan 0.000 0.592 193 P HA -0.021 nan 4.420 nan 0.000 0.266 193 P C -0.627 176.767 177.300 0.156 0.000 1.195 193 P CA -0.108 63.093 63.100 0.168 0.000 0.768 193 P CB 0.208 31.997 31.700 0.148 0.000 0.838 194 V N 5.053 125.026 119.914 0.099 0.000 2.493 194 V HA -0.042 4.078 4.120 0.000 0.000 0.292 194 V C 0.848 176.979 176.094 0.061 0.000 1.016 194 V CA 0.131 62.472 62.300 0.069 0.000 1.097 194 V CB -0.513 31.334 31.823 0.039 0.000 0.947 194 V HN 0.351 nan 8.190 nan 0.000 0.479 195 I N 5.112 125.712 120.570 0.050 0.000 2.529 195 I HA 0.311 4.481 4.170 0.000 0.000 0.284 195 I C 0.538 176.653 176.117 -0.004 0.000 1.082 195 I CA 0.067 61.387 61.300 0.034 0.000 1.406 195 I CB 0.357 38.374 38.000 0.029 0.000 1.405 195 I HN 0.711 nan 8.210 nan 0.000 0.548 196 E N 4.483 124.671 120.200 -0.020 0.000 2.266 196 E HA 0.617 4.967 4.350 0.000 0.000 0.268 196 E C -0.755 175.742 176.600 -0.173 0.000 0.879 196 E CA -1.001 55.317 56.400 -0.136 0.000 0.762 196 E CB 2.773 32.418 29.700 -0.091 0.000 1.199 196 E HN 0.322 nan 8.360 nan 0.000 0.422 197 R N 2.044 122.344 120.500 -0.333 0.000 2.513 197 R HA 0.347 4.687 4.340 0.000 0.000 0.301 197 R C -1.970 174.079 176.300 -0.418 0.000 0.968 197 R CA -0.439 55.526 56.100 -0.224 0.000 0.872 197 R CB 0.643 30.908 30.300 -0.058 0.000 1.177 197 R HN 0.539 nan 8.270 nan 0.000 0.444 198 Y N 5.445 125.767 120.300 0.036 0.000 2.646 198 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 198 Y C -1.766 174.146 175.900 0.019 0.000 1.004 198 Y CA -2.166 55.952 58.100 0.029 0.000 1.301 198 Y CB 1.229 39.700 38.460 0.019 0.000 1.093 198 Y HN 0.516 nan 8.280 nan 0.000 0.530 199 P HA 0.236 nan 4.420 nan 0.000 0.271 199 P C -0.019 177.323 177.300 0.070 0.000 1.216 199 P CA -0.083 63.054 63.100 0.062 0.000 0.776 199 P CB 1.252 32.960 31.700 0.013 0.000 0.881 232 R N 0.189 120.697 120.500 0.015 0.000 2.490 232 R HA 0.656 4.996 4.340 0.000 0.000 0.280 232 R C -0.806 175.506 176.300 0.019 0.000 1.077 232 R CA -0.422 55.689 56.100 0.018 0.000 1.065 232 R CB 0.841 31.150 30.300 0.015 0.000 1.003 232 R HN 0.313 nan 8.270 nan 0.000 0.470 233 Q N 2.583 122.399 119.800 0.027 0.000 2.356 233 Q HA 0.348 4.688 4.340 0.000 0.000 0.270 233 Q C -0.445 175.575 176.000 0.034 0.000 1.058 233 Q CA -0.865 54.957 55.803 0.031 0.000 0.802 233 Q CB 2.535 31.301 28.738 0.047 0.000 1.303 233 Q HN 0.603 nan 8.270 nan 0.000 0.444 234 L N 0.996 122.239 121.223 0.033 0.000 2.464 234 L HA 0.238 4.578 4.340 0.000 0.000 0.264 234 L C 1.428 178.329 176.870 0.051 0.000 1.199 234 L CA 0.385 55.248 54.840 0.037 0.000 0.818 234 L CB 0.542 42.621 42.059 0.034 0.000 1.102 234 L HN 0.878 nan 8.230 nan 0.000 0.473 235 T N -2.851 111.733 114.554 0.050 0.000 2.969 235 T HA 0.273 4.623 4.350 0.000 0.000 0.258 235 T C 0.271 175.008 174.700 0.062 0.000 0.962 235 T CA -0.215 61.917 62.100 0.053 0.000 0.903 235 T CB 0.399 69.291 68.868 0.038 0.000 1.177 235 T HN 0.077 nan 8.240 nan 0.000 0.511 236 I N 3.100 123.713 120.570 0.070 0.000 2.336 236 I HA 0.450 4.620 4.170 0.000 0.000 0.292 236 I C -0.644 175.575 176.117 0.171 0.000 0.991 236 I CA -2.783 58.574 61.300 0.096 0.000 1.227 236 I CB 0.602 38.639 38.000 0.063 0.000 1.366 236 I HN 0.191 nan 8.210 nan 0.000 0.466 237 F N 7.197 127.145 119.950 -0.003 0.000 2.405 237 F HA 0.357 4.884 4.527 -0.000 0.000 0.358 237 F C 0.122 175.911 175.800 -0.018 0.000 1.151 237 F CA -1.245 56.757 58.000 0.003 0.000 1.161 237 F CB -0.392 38.614 39.000 0.010 0.000 1.245 237 F HN 0.441 nan 8.300 nan 0.000 0.545 238 N N 2.800 121.665 118.700 0.274 0.000 2.499 238 N HA 0.189 4.929 4.740 0.000 0.000 0.281 238 N C 0.145 175.613 175.510 -0.069 0.000 1.098 238 N CA -0.080 53.001 53.050 0.050 0.000 0.979 238 N CB 1.044 39.570 38.487 0.065 0.000 1.121 238 N HN 0.530 nan 8.380 nan 0.000 0.466 239 S N 0.372 115.971 115.700 -0.169 0.000 3.572 239 S HA -0.227 4.243 4.470 0.000 0.000 0.394 239 S C -0.567 173.874 174.600 -0.264 0.000 0.923 239 S CA 0.076 58.163 58.200 -0.189 0.000 1.291 239 S CB -1.250 61.904 63.200 -0.078 0.000 0.914 239 S HN 0.573 nan 8.310 nan 0.000 0.545 240 Q N 1.017 120.503 119.800 -0.525 0.000 2.262 240 Q HA 0.436 4.776 4.340 0.000 0.000 0.272 240 Q C 1.132 176.929 176.000 -0.338 0.000 1.076 240 Q CA 0.553 55.987 55.803 -0.615 0.000 0.905 240 Q CB 0.854 28.964 28.738 -1.046 0.000 1.182 240 Q HN 0.631 nan 8.270 nan 0.000 0.390 241 A N 2.890 125.760 122.820 0.083 0.000 1.944 241 A HA 0.125 4.445 4.320 0.000 0.000 0.207 241 A C 0.685 178.538 177.584 0.448 0.000 1.265 241 A CA 0.923 53.110 52.037 0.250 0.000 0.712 241 A CB 0.549 19.622 19.000 0.122 0.000 0.915 241 A HN 0.672 nan 8.150 nan 0.000 0.470 242 T N -1.868 112.907 114.554 0.368 0.000 2.912 242 T HA 0.693 5.043 4.350 0.000 0.000 0.299 242 T C -0.892 173.930 174.700 0.204 0.000 1.052 242 T CA -0.425 61.806 62.100 0.218 0.000 0.996 242 T CB 1.326 70.252 68.868 0.097 0.000 1.070 242 T HN 0.168 nan 8.240 nan 0.000 0.465 243 I N 3.193 123.803 120.570 0.067 0.000 2.328 243 I HA 0.410 4.580 4.170 0.000 0.000 0.287 243 I C -0.452 175.656 176.117 -0.016 0.000 1.012 243 I CA -0.868 60.423 61.300 -0.015 0.000 1.195 243 I CB 1.024 38.943 38.000 -0.136 0.000 1.350 243 I HN 0.542 nan 8.210 nan 0.000 0.464 244 I N 7.338 127.901 120.570 -0.012 0.000 2.336 244 I HA 0.399 4.569 4.170 0.000 0.000 0.292 244 I C -0.315 175.784 176.117 -0.031 0.000 0.991 244 I CA -0.417 60.879 61.300 -0.008 0.000 1.227 244 I CB 1.482 39.487 38.000 0.008 0.000 1.366 244 I HN 0.414 nan 8.210 nan 0.000 0.466 245 I N 5.666 126.226 120.570 -0.015 0.000 2.382 245 I HA 0.548 4.718 4.170 0.000 0.000 0.286 245 I C 0.762 176.901 176.117 0.036 0.000 1.002 245 I CA 0.003 61.278 61.300 -0.041 0.000 1.135 245 I CB 1.578 39.562 38.000 -0.026 0.000 1.288 245 I HN 0.870 nan 8.210 nan 0.000 0.448 246 G N 3.334 112.098 108.800 -0.060 0.000 2.813 246 G HA2 -0.023 3.937 3.960 0.000 0.000 0.194 246 G HA3 -0.023 3.937 3.960 0.000 0.000 0.194 246 G C 0.946 175.893 174.900 0.078 0.000 1.010 246 G CA -0.106 45.023 45.100 0.048 0.000 0.771 246 G HN 1.228 nan 8.290 nan 0.000 0.485 247 G N 0.410 109.232 108.800 0.036 0.000 2.168 247 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 247 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 247 G C 1.132 176.063 174.900 0.050 0.000 0.977 247 G CA 1.773 46.894 45.100 0.036 0.000 0.659 247 G HN 0.814 nan 8.290 nan 0.000 0.533 248 K N -0.017 120.426 120.400 0.071 0.000 2.009 248 K HA -0.103 4.217 4.320 0.000 0.000 0.210 248 K C 2.251 178.869 176.600 0.030 0.000 1.049 248 K CA 1.740 58.062 56.287 0.058 0.000 0.929 248 K CB -0.208 32.332 32.500 0.068 0.000 0.714 248 K HN 0.595 nan 8.250 nan 0.000 0.440 249 E N 0.350 120.563 120.200 0.022 0.000 2.118 249 E HA -0.226 4.124 4.350 0.000 0.000 0.195 249 E C 1.826 178.422 176.600 -0.007 0.000 0.992 249 E CA 1.217 57.620 56.400 0.006 0.000 0.804 249 E CB 0.083 29.785 29.700 0.003 0.000 0.741 249 E HN 0.232 nan 8.360 nan 0.000 0.458 250 Q N -1.012 118.783 119.800 -0.008 0.000 2.482 250 Q HA 0.085 4.425 4.340 0.000 0.000 0.209 250 Q C 1.030 177.018 176.000 -0.019 0.000 0.961 250 Q CA 0.745 56.533 55.803 -0.025 0.000 0.945 250 Q CB 0.614 29.335 28.738 -0.027 0.000 1.012 250 Q HN 0.397 nan 8.270 nan 0.000 0.515 251 G N 0.248 109.046 108.800 -0.005 0.000 2.148 251 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 251 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 251 G C 0.016 174.920 174.900 0.005 0.000 0.981 251 G CA 0.133 45.232 45.100 -0.001 0.000 0.670 251 G HN 0.395 nan 8.290 nan 0.000 0.528 252 Q N 0.354 120.163 119.800 0.014 0.000 3.230 252 Q HA 0.224 4.564 4.340 0.000 0.000 0.303 252 Q C -2.672 173.357 176.000 0.048 0.000 0.884 252 Q CA -1.689 54.127 55.803 0.023 0.000 0.859 252 Q CB 2.347 31.093 28.738 0.013 0.000 1.432 252 Q HN 0.388 nan 8.270 nan 0.000 0.403 253 P HA -0.057 nan 4.420 nan 0.000 0.268 253 P C -0.683 176.681 177.300 0.106 0.000 1.205 253 P CA -0.008 63.148 63.100 0.094 0.000 0.771 253 P CB 0.506 32.258 31.700 0.086 0.000 0.858 254 F N 2.977 122.911 119.950 -0.027 0.000 2.385 254 F HA 0.330 4.857 4.527 0.000 0.000 0.336 254 F C -0.094 175.707 175.800 0.001 0.000 1.100 254 F CA -0.048 57.900 58.000 -0.087 0.000 1.116 254 F CB 1.238 40.075 39.000 -0.273 0.000 1.166 254 F HN 0.261 nan 8.300 nan 0.000 0.511 255 Q N 4.717 123.975 119.800 -0.904 0.000 2.274 255 Q HA 0.624 4.964 4.340 0.000 0.000 0.268 255 Q C -0.379 175.096 176.000 -0.876 0.000 1.015 255 Q CA -0.671 54.757 55.803 -0.626 0.000 0.775 255 Q CB 2.066 30.669 28.738 -0.225 0.000 1.256 255 Q HN 1.116 nan 8.270 nan 0.000 0.442 256 G N 1.785 110.263 108.800 -0.535 0.000 2.334 256 G HA2 -0.004 3.956 3.960 0.000 0.000 0.249 256 G HA3 -0.004 3.956 3.960 0.000 0.000 0.249 256 G C -1.704 173.355 174.900 0.265 0.000 1.327 256 G CA -0.791 44.198 45.100 -0.186 0.000 0.979 256 G HN 0.409 nan 8.290 nan 0.000 0.471 257 Q N -0.728 119.370 119.800 0.497 0.000 2.387 257 Q HA 0.801 5.141 4.340 0.000 0.000 0.273 257 Q C -0.905 175.446 176.000 0.586 0.000 1.089 257 Q CA -0.685 55.397 55.803 0.465 0.000 0.824 257 Q CB 2.655 31.452 28.738 0.099 0.000 1.367 257 Q HN 0.505 nan 8.270 nan 0.000 0.443 258 L N 0.907 122.396 121.223 0.444 0.000 2.388 258 L HA 0.751 5.091 4.340 0.000 0.000 0.264 258 L C -0.790 176.306 176.870 0.377 0.000 0.998 258 L CA -0.642 54.432 54.840 0.390 0.000 0.817 258 L CB 2.274 44.423 42.059 0.150 0.000 1.338 258 L HN 0.786 nan 8.230 nan 0.000 0.414 259 S N -0.821 115.137 115.700 0.431 0.000 2.596 259 S HA 0.704 5.174 4.470 0.000 0.000 0.270 259 S C 0.133 174.923 174.600 0.316 0.000 1.155 259 S CA -0.249 58.174 58.200 0.372 0.000 0.827 259 S CB 1.674 65.159 63.200 0.476 0.000 1.130 259 S HN 1.218 nan 8.310 nan 0.000 0.467 260 G N 0.085 109.035 108.800 0.250 0.000 2.366 260 G HA2 -0.175 3.785 3.960 0.000 0.000 0.299 260 G HA3 -0.175 3.785 3.960 0.000 0.000 0.299 260 G C -0.369 174.658 174.900 0.212 0.000 1.020 260 G CA 0.314 45.543 45.100 0.216 0.000 1.026 260 G HN 1.258 nan 8.290 nan 0.000 0.512 261 L N 0.663 122.000 121.223 0.190 0.000 2.319 261 L HA 0.728 5.068 4.340 0.000 0.000 0.280 261 L C -0.187 176.808 176.870 0.207 0.000 1.099 261 L CA -1.360 53.582 54.840 0.171 0.000 0.828 261 L CB 0.562 42.683 42.059 0.103 0.000 1.150 261 L HN 0.305 nan 8.230 nan 0.000 0.442 262 Y N 5.751 126.115 120.300 0.106 0.000 2.338 262 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 262 Y C -1.919 174.088 175.900 0.179 0.000 0.968 262 Y CA -0.901 57.261 58.100 0.104 0.000 1.123 262 Y CB 1.233 39.740 38.460 0.078 0.000 1.165 262 Y HN 0.632 nan 8.280 nan 0.000 0.452 263 Y N 7.162 127.250 120.300 -0.353 0.000 2.349 263 Y HA 0.342 4.892 4.550 -0.000 0.000 0.324 263 Y C -0.348 175.323 175.900 -0.383 0.000 1.005 263 Y CA -1.344 56.634 58.100 -0.202 0.000 1.240 263 Y CB 0.542 38.974 38.460 -0.046 0.000 1.117 263 Y HN 0.861 nan 8.280 nan 0.000 0.463 264 N N 4.378 122.585 118.700 -0.821 0.000 2.714 264 N HA -0.214 4.526 4.740 0.000 0.000 0.252 264 N C 1.008 176.193 175.510 -0.541 0.000 1.014 264 N CA 1.900 54.583 53.050 -0.611 0.000 0.735 264 N CB -1.117 36.953 38.487 -0.696 0.000 0.924 264 N HN 1.377 nan 8.380 nan 0.000 0.540 265 G N -2.528 105.659 108.800 -1.022 0.000 2.284 265 G HA2 -0.323 3.637 3.960 0.000 0.000 0.230 265 G HA3 -0.323 3.637 3.960 0.000 0.000 0.230 265 G C -0.133 174.506 174.900 -0.435 0.000 1.021 265 G CA 0.160 44.944 45.100 -0.526 0.000 0.619 265 G HN 0.325 nan 8.290 nan 0.000 0.510 266 L N 1.943 122.913 121.223 -0.421 0.000 2.456 266 L HA 0.356 4.696 4.340 0.000 0.000 0.277 266 L C 0.998 177.724 176.870 -0.241 0.000 1.124 266 L CA 0.435 55.106 54.840 -0.281 0.000 0.880 266 L CB 0.909 42.801 42.059 -0.278 0.000 1.192 266 L HN 0.190 nan 8.230 nan 0.000 0.463 267 K N 3.468 123.794 120.400 -0.123 0.000 2.278 267 K HA 0.104 4.424 4.320 0.000 0.000 0.237 267 K C 1.214 177.789 176.600 -0.042 0.000 1.229 267 K CA -0.235 56.044 56.287 -0.014 0.000 1.155 267 K CB 0.283 32.816 32.500 0.053 0.000 1.590 267 K HN 0.447 nan 8.250 nan 0.000 0.290 268 V N 1.417 121.278 119.914 -0.090 0.000 2.380 268 V HA -0.295 3.825 4.120 0.000 0.000 0.251 268 V C 2.002 178.066 176.094 -0.050 0.000 1.063 268 V CA 1.641 63.848 62.300 -0.155 0.000 1.055 268 V CB -0.447 31.262 31.823 -0.191 0.000 0.657 268 V HN 0.663 nan 8.190 nan 0.000 0.455 269 L N -0.254 120.992 121.223 0.038 0.000 2.109 269 L HA -0.128 4.212 4.340 0.000 0.000 0.207 269 L C 2.304 179.281 176.870 0.179 0.000 1.086 269 L CA 1.638 56.559 54.840 0.134 0.000 0.760 269 L CB -0.743 41.458 42.059 0.237 0.000 0.910 269 L HN 0.452 nan 8.230 nan 0.000 0.437 270 N N 0.016 118.785 118.700 0.115 0.000 2.104 270 N HA -0.206 4.534 4.740 0.000 0.000 0.190 270 N C 1.938 177.492 175.510 0.074 0.000 1.024 270 N CA 1.203 54.310 53.050 0.095 0.000 0.853 270 N CB -0.124 38.402 38.487 0.064 0.000 1.008 270 N HN 0.288 nan 8.380 nan 0.000 0.424 271 M N 0.660 120.279 119.600 0.031 0.000 2.149 271 M HA -0.127 4.353 4.480 0.000 0.000 0.261 271 M C 2.330 178.660 176.300 0.049 0.000 1.064 271 M CA 1.231 56.542 55.300 0.017 0.000 1.102 271 M CB -0.156 32.416 32.600 -0.046 0.000 1.369 271 M HN 0.232 nan 8.290 nan 0.000 0.408 272 A N 0.056 122.912 122.820 0.060 0.000 1.968 272 A HA 0.062 4.382 4.320 0.000 0.000 0.217 272 A C 2.332 180.016 177.584 0.166 0.000 1.169 272 A CA 1.580 53.656 52.037 0.066 0.000 0.638 272 A CB -0.774 18.197 19.000 -0.050 0.000 0.812 272 A HN 0.479 nan 8.150 nan 0.000 0.446 273 A N -0.109 122.842 122.820 0.218 0.000 1.969 273 A HA -0.070 4.250 4.320 0.000 0.000 0.218 273 A C 1.482 179.122 177.584 0.092 0.000 1.169 273 A CA 1.310 53.452 52.037 0.175 0.000 0.635 273 A CB -0.277 18.794 19.000 0.119 0.000 0.810 273 A HN 0.593 nan 8.150 nan 0.000 0.445 274 E N 0.505 120.749 120.200 0.074 0.000 2.411 274 E HA 0.097 4.447 4.350 0.000 0.000 0.204 274 E C -0.613 176.013 176.600 0.043 0.000 1.059 274 E CA -0.458 55.971 56.400 0.048 0.000 1.112 274 E CB -0.064 29.659 29.700 0.039 0.000 1.168 274 E HN 0.483 nan 8.360 nan 0.000 0.445 275 N N 2.241 120.970 118.700 0.048 0.000 2.710 275 N HA -0.198 4.542 4.740 0.000 0.000 0.249 275 N C -0.414 175.113 175.510 0.029 0.000 1.059 275 N CA 0.950 54.022 53.050 0.036 0.000 0.720 275 N CB -1.035 37.468 38.487 0.027 0.000 0.983 275 N HN 0.477 nan 8.380 nan 0.000 0.544 276 D N 0.060 120.483 120.400 0.037 0.000 2.488 276 D HA 0.121 4.761 4.640 0.000 0.000 0.238 276 D C 1.293 177.605 176.300 0.021 0.000 1.138 276 D CA 0.747 54.772 54.000 0.040 0.000 0.873 276 D CB 0.899 41.743 40.800 0.073 0.000 1.183 276 D HN 0.322 nan 8.370 nan 0.000 0.458 277 A N 5.196 128.021 122.820 0.007 0.000 1.917 277 A HA -0.253 4.067 4.320 0.000 0.000 0.219 277 A C 1.719 179.274 177.584 -0.048 0.000 1.182 277 A CA 1.380 53.407 52.037 -0.016 0.000 0.633 277 A CB -0.303 18.686 19.000 -0.017 0.000 0.819 277 A HN 0.770 nan 8.150 nan 0.000 0.448 278 N N -0.301 118.351 118.700 -0.079 0.000 2.515 278 N HA 0.042 4.782 4.740 0.000 0.000 0.185 278 N C 0.038 175.439 175.510 -0.182 0.000 1.109 278 N CA 0.399 53.325 53.050 -0.206 0.000 0.903 278 N CB 0.163 38.376 38.487 -0.457 0.000 0.969 278 N HN 0.329 nan 8.380 nan 0.000 0.450 279 I N 1.582 122.120 120.570 -0.053 0.000 2.342 279 I HA 0.228 4.398 4.170 0.000 0.000 0.291 279 I C 0.186 176.281 176.117 -0.036 0.000 1.010 279 I CA -0.687 60.602 61.300 -0.018 0.000 1.308 279 I CB 0.980 38.994 38.000 0.024 0.000 1.400 279 I HN -0.132 nan 8.210 nan 0.000 0.488 280 A N 8.338 131.132 122.820 -0.044 0.000 2.291 280 A HA 0.721 5.041 4.320 0.000 0.000 0.311 280 A C -0.393 177.166 177.584 -0.042 0.000 1.224 280 A CA -0.531 51.483 52.037 -0.038 0.000 0.821 280 A CB 0.515 19.492 19.000 -0.038 0.000 1.172 280 A HN 0.628 nan 8.150 nan 0.000 0.494 281 I N 3.195 123.739 120.570 -0.043 0.000 2.312 281 I HA 0.441 4.611 4.170 0.000 0.000 0.290 281 I C -0.283 175.807 176.117 -0.045 0.000 1.008 281 I CA -0.618 60.645 61.300 -0.062 0.000 1.226 281 I CB 1.337 39.297 38.000 -0.068 0.000 1.371 281 I HN 0.371 nan 8.210 nan 0.000 0.468 282 V N 5.845 125.732 119.914 -0.044 0.000 3.001 282 V HA 0.948 5.068 4.120 0.000 0.000 0.314 282 V C 0.438 176.511 176.094 -0.035 0.000 1.099 282 V CA 0.608 62.891 62.300 -0.029 0.000 0.989 282 V CB 1.721 33.537 31.823 -0.012 0.000 1.040 282 V HN 1.045 nan 8.190 nan 0.000 0.434 283 G N 4.114 112.899 108.800 -0.025 0.000 2.584 283 G HA2 -0.235 3.725 3.960 0.000 0.000 0.229 283 G HA3 -0.235 3.725 3.960 0.000 0.000 0.229 283 G C -0.105 174.768 174.900 -0.044 0.000 1.320 283 G CA 0.228 45.317 45.100 -0.020 0.000 0.891 283 G HN 1.095 nan 8.290 nan 0.000 0.573 284 N N 0.568 119.245 118.700 -0.037 0.000 3.124 284 N HA 0.447 5.187 4.740 0.000 0.000 0.284 284 N C -0.438 174.990 175.510 -0.136 0.000 1.209 284 N CA 0.263 53.282 53.050 -0.051 0.000 1.149 284 N CB -0.037 38.445 38.487 -0.009 0.000 1.434 284 N HN 0.687 nan 8.380 nan 0.000 0.529 285 V N 1.888 121.683 119.914 -0.199 0.000 2.638 285 V HA 0.506 4.626 4.120 0.000 0.000 0.306 285 V C 0.013 176.030 176.094 -0.127 0.000 1.052 285 V CA -0.920 61.158 62.300 -0.371 0.000 0.885 285 V CB 2.278 33.750 31.823 -0.585 0.000 0.999 285 V HN 0.305 nan 8.190 nan 0.000 0.424 286 R N 3.415 123.887 120.500 -0.048 0.000 2.686 286 R HA 0.525 4.865 4.340 0.000 0.000 0.283 286 R C -0.986 175.303 176.300 -0.019 0.000 0.978 286 R CA -0.786 55.316 56.100 0.003 0.000 0.897 286 R CB 1.787 32.070 30.300 -0.028 0.000 1.192 286 R HN 0.661 nan 8.270 nan 0.000 0.457 287 L N 6.688 127.821 121.223 -0.149 0.000 2.648 287 L HA 0.213 4.553 4.340 0.000 0.000 0.238 287 L C -0.234 176.426 176.870 -0.350 0.000 1.316 287 L CA -0.070 54.440 54.840 -0.549 0.000 1.241 287 L CB -0.200 41.600 42.059 -0.431 0.000 1.499 287 L HN 0.542 nan 8.230 nan 0.000 0.411 288 V N 0.000 119.766 119.914 -0.247 0.000 2.409 288 V HA 0.000 4.120 4.120 0.000 0.000 0.244 288 V CA 0.000 62.206 62.300 -0.157 0.000 1.235 288 V CB 0.000 31.744 31.823 -0.131 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556