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 3l89_1_V DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.132 174.090 0.069 0.000 1.270 1 c CA 0.000 56.203 56.329 -0.211 0.000 1.963 1 c CB 0.000 42.014 42.510 -0.826 0.000 2.134 2 E N 0.014 120.341 120.200 0.213 0.000 3.655 2 E HA 0.529 4.879 4.350 0.001 0.000 0.280 2 E C -0.058 176.860 176.600 0.530 0.000 1.425 2 E CA -0.182 56.417 56.400 0.331 0.000 1.341 2 E CB -0.030 29.815 29.700 0.241 0.000 1.349 2 E HN 0.785 nan 8.360 nan 0.000 0.775 3 E N 1.266 121.710 120.200 0.407 0.000 2.568 3 E HA 0.159 4.509 4.350 0.001 0.000 0.262 3 E C -2.086 174.700 176.600 0.309 0.000 0.961 3 E CA -0.329 56.292 56.400 0.368 0.000 0.945 3 E CB 0.248 30.077 29.700 0.215 0.000 0.924 3 E HN 0.303 nan 8.360 nan 0.000 0.467 4 P HA 0.092 nan 4.420 nan 0.000 0.271 4 P C -2.431 174.806 177.300 -0.105 0.000 1.233 4 P CA -1.018 61.789 63.100 -0.488 0.000 0.789 4 P CB -0.067 31.110 31.700 -0.871 0.000 0.951 5 P HA 0.104 nan 4.420 nan 0.000 0.270 5 P C -0.346 177.019 177.300 0.108 0.000 1.223 5 P CA 0.065 63.172 63.100 0.012 0.000 0.785 5 P CB 0.064 31.744 31.700 -0.033 0.000 0.923 6 T N -1.418 113.086 114.554 -0.083 0.000 2.925 6 T HA 0.762 5.113 4.350 0.001 0.000 0.285 6 T C -0.664 173.883 174.700 -0.256 0.000 1.021 6 T CA -0.556 61.558 62.100 0.023 0.000 1.042 6 T CB 0.603 69.475 68.868 0.006 0.000 1.037 6 T HN 0.147 nan 8.240 nan 0.000 0.481 7 F N -0.547 119.339 119.950 -0.107 0.000 2.629 7 F HA 0.493 5.021 4.527 0.001 0.000 0.316 7 F C 1.496 177.211 175.800 -0.142 0.000 1.081 7 F CA -1.199 56.701 58.000 -0.167 0.000 0.954 7 F CB 2.281 41.107 39.000 -0.290 0.000 1.337 7 F HN 0.780 nan 8.300 nan 0.000 0.474 8 E N 1.010 121.223 120.200 0.023 0.000 2.076 8 E HA -0.011 4.339 4.350 0.001 0.000 0.190 8 E C 1.771 178.236 176.600 -0.225 0.000 0.979 8 E CA 1.415 57.784 56.400 -0.052 0.000 0.807 8 E CB 0.060 29.738 29.700 -0.037 0.000 0.761 8 E HN 0.698 nan 8.360 nan 0.000 0.454 9 A N 1.102 123.688 122.820 -0.391 0.000 1.975 9 A HA 0.163 4.483 4.320 0.001 0.000 0.215 9 A C 1.295 178.572 177.584 -0.511 0.000 1.170 9 A CA 0.866 52.365 52.037 -0.897 0.000 0.656 9 A CB -0.306 18.224 19.000 -0.785 0.000 0.821 9 A HN 0.474 nan 8.150 nan 0.000 0.449 10 M N -0.916 118.519 119.600 -0.276 0.000 2.690 10 M HA 0.735 5.215 4.480 0.001 0.000 0.302 10 M C -1.034 175.265 176.300 -0.001 0.000 1.234 10 M CA -0.840 54.364 55.300 -0.161 0.000 0.853 10 M CB 1.823 34.256 32.600 -0.278 0.000 1.748 10 M HN 0.261 nan 8.290 nan 0.000 0.469 11 E N 0.756 121.025 120.200 0.115 0.000 2.431 11 E HA 0.682 5.033 4.350 0.001 0.000 0.268 11 E C -1.578 175.164 176.600 0.237 0.000 0.953 11 E CA -1.139 55.383 56.400 0.203 0.000 0.810 11 E CB 1.777 31.538 29.700 0.101 0.000 1.369 11 E HN 0.603 nan 8.360 nan 0.000 0.440 12 L N 0.693 121.947 121.223 0.052 0.000 2.439 12 L HA 0.421 4.761 4.340 0.001 0.000 0.261 12 L C -0.741 176.040 176.870 -0.148 0.000 1.153 12 L CA -0.220 54.478 54.840 -0.236 0.000 0.808 12 L CB 0.778 42.697 42.059 -0.233 0.000 1.126 12 L HN 0.543 nan 8.230 nan 0.000 0.460 13 I N 3.784 124.232 120.570 -0.204 0.000 2.354 13 I HA 0.629 4.800 4.170 0.001 0.000 0.286 13 I C 0.480 176.545 176.117 -0.087 0.000 1.007 13 I CA -0.224 61.009 61.300 -0.112 0.000 1.167 13 I CB 0.680 38.617 38.000 -0.104 0.000 1.320 13 I HN 0.825 nan 8.210 nan 0.000 0.458 14 G N 3.287 112.060 108.800 -0.045 0.000 2.663 14 G HA2 0.034 3.995 3.960 0.001 0.000 0.686 14 G HA3 0.034 3.995 3.960 0.001 0.000 0.686 14 G C -0.372 174.526 174.900 -0.003 0.000 1.288 14 G CA -0.462 44.626 45.100 -0.020 0.000 0.836 14 G HN 0.809 nan 8.290 nan 0.000 0.584 15 K N 0.603 121.009 120.400 0.011 0.000 2.436 15 K HA 0.582 4.902 4.320 0.001 0.000 0.282 15 K C -1.581 175.048 176.600 0.048 0.000 1.044 15 K CA 0.014 56.314 56.287 0.021 0.000 1.028 15 K CB -0.477 32.030 32.500 0.012 0.000 0.919 15 K HN 0.706 nan 8.250 nan 0.000 0.474 16 P HA 0.133 nan 4.420 nan 0.000 0.270 16 P C -0.754 176.594 177.300 0.081 0.000 1.242 16 P CA -0.124 63.051 63.100 0.125 0.000 0.768 16 P CB 0.502 32.261 31.700 0.098 0.000 0.820 17 K N 5.278 125.685 120.400 0.012 0.000 2.172 17 K HA 0.225 4.545 4.320 0.001 0.000 0.276 17 K C -1.705 174.812 176.600 -0.139 0.000 1.013 17 K CA -1.668 54.481 56.287 -0.230 0.000 0.913 17 K CB 0.627 32.762 32.500 -0.609 0.000 1.055 17 K HN 0.200 nan 8.250 nan 0.000 0.461 18 P HA -0.160 nan 4.420 nan 0.000 0.218 18 P C -0.674 176.720 177.300 0.157 0.000 1.148 18 P CA 1.203 64.350 63.100 0.080 0.000 0.822 18 P CB 0.127 31.867 31.700 0.066 0.000 0.784 19 Y N -1.297 118.941 120.300 -0.104 0.000 2.433 19 Y HA 0.482 5.033 4.550 0.001 0.000 0.337 19 Y C -1.422 174.370 175.900 -0.180 0.000 1.026 19 Y CA -1.427 56.654 58.100 -0.031 0.000 1.037 19 Y CB 1.060 39.518 38.460 -0.002 0.000 1.245 19 Y HN -0.266 nan 8.280 nan 0.000 0.443 20 Y N 3.445 123.391 120.300 -0.590 0.000 2.393 20 Y HA 0.407 4.957 4.550 0.001 0.000 0.341 20 Y C -0.042 175.342 175.900 -0.860 0.000 0.988 20 Y CA -0.981 56.848 58.100 -0.451 0.000 1.078 20 Y CB 1.683 40.094 38.460 -0.082 0.000 1.203 20 Y HN 0.538 nan 8.280 nan 0.000 0.453 21 E N 2.131 122.171 120.200 -0.266 0.000 2.343 21 E HA 0.432 4.782 4.350 0.001 0.000 0.269 21 E C 0.179 176.655 176.600 -0.207 0.000 1.047 21 E CA -0.456 55.856 56.400 -0.146 0.000 0.874 21 E CB 0.917 30.664 29.700 0.079 0.000 1.033 21 E HN 0.643 nan 8.360 nan 0.000 0.409 22 I N 1.143 121.559 120.570 -0.256 0.000 2.880 22 I HA 0.241 4.412 4.170 0.001 0.000 0.296 22 I C 1.284 177.309 176.117 -0.153 0.000 1.220 22 I CA 0.845 61.958 61.300 -0.312 0.000 1.435 22 I CB -0.954 36.875 38.000 -0.286 0.000 1.339 22 I HN 0.769 nan 8.210 nan 0.000 0.583 23 G N 2.914 111.626 108.800 -0.146 0.000 2.248 23 G HA2 -0.102 3.858 3.960 0.001 0.000 0.252 23 G HA3 -0.102 3.858 3.960 0.001 0.000 0.252 23 G C -0.170 174.707 174.900 -0.038 0.000 1.085 23 G CA 0.387 45.444 45.100 -0.073 0.000 0.845 23 G HN 1.520 nan 8.290 nan 0.000 0.494 24 E N -1.101 119.085 120.200 -0.024 0.000 2.393 24 E HA 0.742 5.093 4.350 0.001 0.000 0.265 24 E C -0.104 176.540 176.600 0.074 0.000 0.941 24 E CA -1.317 55.104 56.400 0.036 0.000 0.801 24 E CB 1.481 31.232 29.700 0.086 0.000 1.313 24 E HN 0.229 nan 8.360 nan 0.000 0.435 25 R N 1.248 121.785 120.500 0.061 0.000 2.621 25 R HA 0.536 4.876 4.340 0.001 0.000 0.292 25 R C -1.831 174.457 176.300 -0.021 0.000 0.969 25 R CA -0.597 55.514 56.100 0.018 0.000 0.887 25 R CB 1.856 32.115 30.300 -0.068 0.000 1.180 25 R HN 0.289 nan 8.270 nan 0.000 0.450 26 V N 3.807 123.645 119.914 -0.127 0.000 2.604 26 V HA 0.372 4.492 4.120 0.001 0.000 0.305 26 V C -0.840 175.076 176.094 -0.298 0.000 1.043 26 V CA -0.623 61.484 62.300 -0.322 0.000 0.888 26 V CB 2.151 33.531 31.823 -0.739 0.000 0.995 26 V HN 0.801 nan 8.190 nan 0.000 0.429 27 D N 2.859 123.066 120.400 -0.322 0.000 2.252 27 D HA 0.465 5.106 4.640 0.001 0.000 0.245 27 D C -1.380 174.677 176.300 -0.404 0.000 1.009 27 D CA -0.008 53.853 54.000 -0.231 0.000 0.870 27 D CB 2.262 42.994 40.800 -0.112 0.000 1.251 27 D HN 0.395 nan 8.370 nan 0.000 0.460 28 Y N 0.473 120.683 120.300 -0.149 0.000 2.509 28 Y HA 0.305 4.855 4.550 0.001 0.000 0.341 28 Y C 0.604 176.421 175.900 -0.139 0.000 1.038 28 Y CA -0.842 57.156 58.100 -0.169 0.000 1.089 28 Y CB 2.030 40.331 38.460 -0.264 0.000 1.241 28 Y HN 0.174 nan 8.280 nan 0.000 0.468 29 K N 0.253 120.688 120.400 0.058 0.000 2.395 29 K HA 0.745 5.066 4.320 0.001 0.000 0.247 29 K C -1.482 175.137 176.600 0.032 0.000 0.973 29 K CA -0.745 55.553 56.287 0.017 0.000 0.828 29 K CB 1.431 33.932 32.500 0.001 0.000 1.272 29 K HN 0.596 nan 8.250 nan 0.000 0.439 30 c N 2.216 120.844 118.600 0.047 0.000 2.637 30 c HA 0.196 4.767 4.570 0.001 0.000 0.418 30 c C 0.396 174.545 174.090 0.100 0.000 1.319 30 c CA -0.417 55.950 56.329 0.064 0.000 1.949 30 c CB -0.462 42.132 42.510 0.139 0.000 2.639 30 c HN 0.730 nan 8.230 nan 0.000 0.594 31 K N 1.699 122.160 120.400 0.102 0.000 2.276 31 K HA 0.089 4.410 4.320 0.001 0.000 0.259 31 K C 0.391 177.129 176.600 0.229 0.000 1.001 31 K CA -0.153 56.228 56.287 0.156 0.000 0.927 31 K CB 0.429 33.023 32.500 0.156 0.000 0.969 31 K HN 0.601 nan 8.250 nan 0.000 0.490 32 K N 0.780 121.271 120.400 0.153 0.000 2.466 32 K HA -0.143 4.177 4.320 0.001 0.000 0.278 32 K C 0.613 177.270 176.600 0.094 0.000 1.048 32 K CA 1.224 57.568 56.287 0.096 0.000 1.088 32 K CB -0.193 32.334 32.500 0.045 0.000 0.884 32 K HN 0.827 nan 8.250 nan 0.000 0.478 33 G N 3.111 111.909 108.800 -0.003 0.000 2.259 33 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 33 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 33 G C -0.655 174.149 174.900 -0.160 0.000 1.001 33 G CA -0.088 44.872 45.100 -0.234 0.000 0.627 33 G HN 0.586 nan 8.290 nan 0.000 0.501 34 Y N 0.315 120.705 120.300 0.151 0.000 2.534 34 Y HA 0.749 5.300 4.550 0.001 0.000 0.329 34 Y C 0.299 176.373 175.900 0.290 0.000 1.154 34 Y CA -0.971 57.266 58.100 0.228 0.000 1.192 34 Y CB 1.287 39.823 38.460 0.128 0.000 1.275 34 Y HN 0.431 nan 8.280 nan 0.000 0.491 35 F N -0.687 119.429 119.950 0.277 0.000 2.613 35 F HA 0.579 5.106 4.527 0.001 0.000 0.310 35 F C -1.764 174.174 175.800 0.231 0.000 1.085 35 F CA -1.799 56.329 58.000 0.214 0.000 0.945 35 F CB 1.042 40.138 39.000 0.160 0.000 1.298 35 F HN 0.443 nan 8.300 nan 0.000 0.455 36 Y N 3.893 124.244 120.300 0.086 0.000 2.304 36 Y HA 0.700 5.250 4.550 0.001 0.000 0.328 36 Y C -0.976 174.932 175.900 0.015 0.000 1.123 36 Y CA -0.686 57.393 58.100 -0.036 0.000 1.218 36 Y CB 0.823 39.290 38.460 0.012 0.000 1.207 36 Y HN 0.622 nan 8.280 nan 0.000 0.495 37 I N 8.720 128.861 120.570 -0.715 0.000 2.498 37 I HA 0.344 4.515 4.170 0.001 0.000 0.290 37 I C -2.365 173.269 176.117 -0.804 0.000 1.032 37 I CA -2.371 58.659 61.300 -0.450 0.000 1.073 37 I CB 2.098 40.075 38.000 -0.039 0.000 1.251 37 I HN 0.527 nan 8.210 nan 0.000 0.426 38 P HA 0.178 nan 4.420 nan 0.000 0.273 38 P C -2.300 174.926 177.300 -0.123 0.000 1.250 38 P CA -0.806 62.184 63.100 -0.183 0.000 0.793 38 P CB 0.043 31.789 31.700 0.077 0.000 1.011 39 P HA 0.230 nan 4.420 nan 0.000 0.278 39 P C -0.602 176.690 177.300 -0.013 0.000 1.502 39 P CA -0.108 62.995 63.100 0.005 0.000 1.114 39 P CB 0.134 31.847 31.700 0.022 0.000 1.541 40 L N 0.260 121.430 121.223 -0.088 0.000 2.489 40 L HA 0.277 4.618 4.340 0.001 0.000 0.285 40 L C 1.216 178.040 176.870 -0.076 0.000 1.259 40 L CA 0.076 54.854 54.840 -0.103 0.000 0.828 40 L CB -0.798 41.163 42.059 -0.165 0.000 1.094 40 L HN -0.013 nan 8.230 nan 0.000 0.524 41 A N 0.289 123.024 122.820 -0.142 0.000 2.257 41 A HA 0.604 4.925 4.320 0.001 0.000 0.289 41 A C 0.682 178.137 177.584 -0.215 0.000 1.095 41 A CA 0.311 52.202 52.037 -0.244 0.000 0.836 41 A CB 0.537 19.257 19.000 -0.467 0.000 1.111 41 A HN 0.896 nan 8.150 nan 0.000 0.497 42 T N -2.408 111.995 114.554 -0.253 0.000 3.111 42 T HA 0.262 4.612 4.350 0.001 0.000 0.284 42 T C 0.325 175.016 174.700 -0.015 0.000 0.983 42 T CA 0.385 62.404 62.100 -0.135 0.000 0.900 42 T CB -0.782 68.054 68.868 -0.054 0.000 1.132 42 T HN 0.919 nan 8.240 nan 0.000 0.531 43 H N -0.692 118.388 119.070 0.017 0.000 2.858 43 H HA 0.809 5.365 4.556 0.001 0.000 0.318 43 H C -1.237 174.107 175.328 0.027 0.000 1.419 43 H CA -0.827 55.232 56.048 0.019 0.000 1.373 43 H CB 1.899 31.651 29.762 -0.016 0.000 1.915 43 H HN 0.150 nan 8.280 nan 0.000 0.704 44 T N -0.906 113.832 114.554 0.307 0.000 3.128 44 T HA 0.457 4.807 4.350 0.001 0.000 0.363 44 T C -1.431 173.408 174.700 0.232 0.000 1.610 44 T CA -0.015 62.236 62.100 0.252 0.000 1.126 44 T CB 0.592 69.569 68.868 0.181 0.000 1.416 44 T HN 0.845 nan 8.240 nan 0.000 0.480 45 I N 2.320 123.043 120.570 0.254 0.000 2.562 45 I HA 0.765 4.935 4.170 0.001 0.000 0.301 45 I C 1.016 177.257 176.117 0.207 0.000 1.003 45 I CA -1.203 60.224 61.300 0.211 0.000 1.127 45 I CB 0.468 38.506 38.000 0.063 0.000 1.304 45 I HN 1.081 nan 8.210 nan 0.000 0.446 46 c N 6.228 124.814 118.600 -0.023 0.000 2.540 46 c HA 0.482 5.053 4.570 0.001 0.000 0.377 46 c C 0.619 174.539 174.090 -0.283 0.000 1.274 46 c CA -0.430 55.623 56.329 -0.459 0.000 1.718 46 c CB -1.822 40.236 42.510 -0.755 0.000 2.391 46 c HN 1.003 nan 8.230 nan 0.000 0.565 47 D N 4.131 124.396 120.400 -0.225 0.000 2.393 47 D HA 0.209 4.849 4.640 0.001 0.000 0.246 47 D C 1.385 177.586 176.300 -0.164 0.000 1.275 47 D CA 0.130 54.049 54.000 -0.136 0.000 0.979 47 D CB 0.356 41.114 40.800 -0.069 0.000 1.101 47 D HN 0.539 nan 8.370 nan 0.000 0.505 48 R N 0.161 120.607 120.500 -0.090 0.000 2.170 48 R HA -0.188 4.153 4.340 0.001 0.000 0.242 48 R C 1.440 177.715 176.300 -0.042 0.000 1.145 48 R CA 1.807 57.869 56.100 -0.062 0.000 0.984 48 R CB -1.625 28.660 30.300 -0.025 0.000 0.869 48 R HN 0.667 nan 8.270 nan 0.000 0.455 49 N N -0.632 118.039 118.700 -0.047 0.000 2.295 49 N HA 0.030 4.770 4.740 0.001 0.000 0.273 49 N C -0.355 175.142 175.510 -0.022 0.000 1.318 49 N CA 0.473 53.528 53.050 0.008 0.000 0.935 49 N CB 0.142 38.628 38.487 -0.002 0.000 1.061 49 N HN 0.514 nan 8.380 nan 0.000 0.462 50 H N -1.644 117.361 119.070 -0.108 0.000 2.901 50 H HA 0.323 4.880 4.556 0.001 0.000 0.227 50 H C -1.160 174.040 175.328 -0.214 0.000 1.390 50 H CA -0.378 55.568 56.048 -0.170 0.000 1.120 50 H CB 0.061 29.766 29.762 -0.094 0.000 2.131 50 H HN 0.442 nan 8.280 nan 0.000 0.549 51 T N -2.965 111.473 114.554 -0.193 0.000 2.933 51 T HA 0.298 4.648 4.350 0.001 0.000 0.305 51 T C -0.343 174.238 174.700 -0.198 0.000 1.092 51 T CA -0.962 61.035 62.100 -0.171 0.000 1.008 51 T CB 1.159 70.016 68.868 -0.018 0.000 1.102 51 T HN 0.164 nan 8.240 nan 0.000 0.469 52 W N 1.772 123.066 121.300 -0.009 0.000 2.181 52 W HA 0.443 5.104 4.660 0.001 0.000 0.335 52 W C 0.790 177.314 176.519 0.008 0.000 1.310 52 W CA -1.042 56.295 57.345 -0.014 0.000 1.226 52 W CB 0.294 29.757 29.460 0.005 0.000 1.155 52 W HN 0.555 nan 8.180 nan 0.000 0.565 53 L N 4.278 125.668 121.223 0.279 0.000 2.503 53 L HA -0.005 4.335 4.340 0.001 0.000 0.287 53 L C -1.633 175.342 176.870 0.174 0.000 1.252 53 L CA -1.514 53.431 54.840 0.175 0.000 0.835 53 L CB -0.337 41.816 42.059 0.157 0.000 1.099 53 L HN 0.112 nan 8.230 nan 0.000 0.516 54 P HA 0.197 nan 4.420 nan 0.000 0.271 54 P C -0.969 176.378 177.300 0.079 0.000 1.216 54 P CA 0.041 63.198 63.100 0.094 0.000 0.771 54 P CB 1.215 32.950 31.700 0.059 0.000 0.864 55 V N 1.958 121.923 119.914 0.085 0.000 3.077 55 V HA 0.613 4.734 4.120 0.001 0.000 0.299 55 V C -0.977 175.136 176.094 0.032 0.000 1.276 55 V CA -0.311 61.990 62.300 0.001 0.000 0.993 55 V CB 2.373 34.158 31.823 -0.063 0.000 1.076 55 V HN 0.753 nan 8.190 nan 0.000 0.434 56 S N 2.434 118.062 115.700 -0.120 0.000 2.671 56 S HA 0.657 5.127 4.470 0.001 0.000 0.299 56 S C -0.523 173.851 174.600 -0.377 0.000 1.116 56 S CA -0.029 58.132 58.200 -0.065 0.000 0.912 56 S CB 1.885 65.059 63.200 -0.043 0.000 1.130 56 S HN 0.985 nan 8.310 nan 0.000 0.501 57 D N -0.840 119.397 120.400 -0.271 0.000 2.587 57 D HA 0.205 4.846 4.640 0.001 0.000 0.233 57 D C -0.082 176.014 176.300 -0.339 0.000 1.213 57 D CA -0.325 53.437 54.000 -0.397 0.000 0.827 57 D CB -0.160 40.459 40.800 -0.301 0.000 1.006 57 D HN 0.398 nan 8.370 nan 0.000 0.490 58 D N 0.824 121.038 120.400 -0.310 0.000 2.224 58 D HA -0.035 4.606 4.640 0.001 0.000 0.205 58 D C 2.050 177.972 176.300 -0.629 0.000 0.965 58 D CA 1.098 54.877 54.000 -0.369 0.000 0.852 58 D CB -0.145 40.518 40.800 -0.229 0.000 0.947 58 D HN 0.423 nan 8.370 nan 0.000 0.494 59 A N -0.222 122.290 122.820 -0.513 0.000 2.121 59 A HA -0.067 4.254 4.320 0.001 0.000 0.218 59 A C 1.043 178.211 177.584 -0.693 0.000 1.154 59 A CA 0.402 52.093 52.037 -0.577 0.000 0.679 59 A CB -0.191 18.605 19.000 -0.341 0.000 0.795 59 A HN 0.281 nan 8.150 nan 0.000 0.458 60 c N 0.227 118.465 118.600 -0.603 0.000 2.239 60 c HA 0.613 5.183 4.570 0.001 0.000 0.325 60 c C -0.512 173.300 174.090 -0.465 0.000 1.231 60 c CA -1.006 55.062 56.329 -0.435 0.000 1.652 60 c CB -1.671 40.684 42.510 -0.259 0.000 2.284 60 c HN 0.482 nan 8.230 nan 0.000 0.499 61 Y N 1.798 121.955 120.300 -0.240 0.000 2.376 61 Y HA 0.546 5.097 4.550 0.001 0.000 0.325 61 Y C 0.956 176.952 175.900 0.160 0.000 1.199 61 Y CA -0.901 57.138 58.100 -0.102 0.000 1.206 61 Y CB 0.919 39.197 38.460 -0.304 0.000 1.229 61 Y HN 0.597 nan 8.280 nan 0.000 0.480 62 R N 0.922 121.675 120.500 0.422 0.000 2.441 62 R HA 0.249 4.589 4.340 0.001 0.000 0.284 62 R C -0.586 175.966 176.300 0.421 0.000 1.070 62 R CA -0.867 55.382 56.100 0.248 0.000 1.047 62 R CB 0.669 30.968 30.300 -0.002 0.000 1.016 62 R HN 0.455 nan 8.270 nan 0.000 0.477 63 E N 1.885 122.333 120.200 0.413 0.000 2.508 63 E HA -0.042 4.309 4.350 0.001 0.000 0.266 63 E C -0.088 176.684 176.600 0.286 0.000 1.010 63 E CA 0.721 57.311 56.400 0.317 0.000 0.955 63 E CB 0.735 30.462 29.700 0.045 0.000 0.946 63 E HN 0.791 nan 8.360 nan 0.000 0.454 64 T N -1.539 113.103 114.554 0.147 0.000 2.930 64 T HA 0.540 4.890 4.350 0.001 0.000 0.290 64 T C 0.122 174.834 174.700 0.020 0.000 1.052 64 T CA -0.899 61.277 62.100 0.128 0.000 1.017 64 T CB 1.041 69.997 68.868 0.147 0.000 1.137 64 T HN 0.427 nan 8.240 nan 0.000 0.511 65 c N 2.068 120.680 118.600 0.019 0.000 2.351 65 c HA 0.670 5.240 4.570 0.001 0.000 0.359 65 c C -2.086 172.116 174.090 0.186 0.000 1.193 65 c CA -1.059 55.202 56.329 -0.112 0.000 2.270 65 c CB 0.468 42.522 42.510 -0.761 0.000 2.369 65 c HN 0.746 nan 8.230 nan 0.000 0.553 66 P HA 0.029 nan 4.420 nan 0.000 0.269 66 P C -0.791 176.801 177.300 0.487 0.000 1.209 66 P CA -0.052 63.226 63.100 0.297 0.000 0.776 66 P CB 0.168 32.030 31.700 0.269 0.000 0.876 67 Y N 3.359 123.734 120.300 0.124 0.000 2.597 67 Y HA 0.153 4.703 4.550 0.001 0.000 0.336 67 Y C -0.166 175.871 175.900 0.229 0.000 1.216 67 Y CA 0.223 58.360 58.100 0.061 0.000 1.463 67 Y CB -0.032 38.371 38.460 -0.094 0.000 1.303 67 Y HN 0.197 nan 8.280 nan 0.000 0.576 68 I N 8.159 128.462 120.570 -0.445 0.000 2.382 68 I HA 0.342 4.513 4.170 0.001 0.000 0.285 68 I C -0.241 175.402 176.117 -0.790 0.000 1.007 68 I CA -0.808 60.202 61.300 -0.484 0.000 1.142 68 I CB 1.106 38.945 38.000 -0.269 0.000 1.289 68 I HN 0.585 nan 8.210 nan 0.000 0.453 69 R N 3.682 123.788 120.500 -0.657 0.000 2.590 69 R HA 0.111 4.451 4.340 0.001 0.000 0.274 69 R C -0.649 175.562 176.300 -0.148 0.000 1.061 69 R CA -0.636 55.254 56.100 -0.351 0.000 1.081 69 R CB 0.328 30.560 30.300 -0.114 0.000 0.984 69 R HN 0.432 nan 8.270 nan 0.000 0.448 70 D N 4.135 124.500 120.400 -0.059 0.000 2.531 70 D HA 0.014 4.655 4.640 0.001 0.000 0.239 70 D C -2.113 174.176 176.300 -0.018 0.000 1.144 70 D CA -0.722 53.267 54.000 -0.018 0.000 0.869 70 D CB 0.098 40.895 40.800 -0.005 0.000 1.160 70 D HN 0.176 nan 8.370 nan 0.000 0.484 71 P HA -0.042 nan 4.420 nan 0.000 0.267 71 P C -0.063 177.190 177.300 -0.079 0.000 1.201 71 P CA -0.603 62.470 63.100 -0.044 0.000 0.775 71 P CB 0.406 32.078 31.700 -0.046 0.000 0.854 72 L N 3.784 124.948 121.223 -0.098 0.000 2.540 72 L HA 0.010 4.351 4.340 0.001 0.000 0.276 72 L C 0.832 177.574 176.870 -0.214 0.000 1.212 72 L CA 0.758 55.524 54.840 -0.123 0.000 0.893 72 L CB -1.187 40.812 42.059 -0.101 0.000 1.138 72 L HN 0.466 nan 8.230 nan 0.000 0.491 73 N N 2.477 121.015 118.700 -0.271 0.000 2.800 73 N HA -0.172 4.568 4.740 0.001 0.000 0.250 73 N C 0.176 175.457 175.510 -0.381 0.000 1.078 73 N CA 1.075 53.826 53.050 -0.499 0.000 0.804 73 N CB -1.414 36.437 38.487 -1.060 0.000 1.135 73 N HN 0.905 nan 8.380 nan 0.000 0.565 74 G N -0.787 107.899 108.800 -0.190 0.000 3.166 74 G HA2 0.702 4.663 3.960 0.001 0.000 0.267 74 G HA3 0.702 4.663 3.960 0.001 0.000 0.267 74 G C -1.358 173.521 174.900 -0.034 0.000 1.256 74 G CA -0.262 44.785 45.100 -0.090 0.000 0.859 74 G HN 0.078 nan 8.290 nan 0.000 0.590 75 Q N -1.091 118.717 119.800 0.014 0.000 2.281 75 Q HA 0.549 4.889 4.340 0.001 0.000 0.263 75 Q C -1.289 174.696 176.000 -0.026 0.000 0.989 75 Q CA -0.702 55.102 55.803 0.002 0.000 0.852 75 Q CB 2.384 31.123 28.738 0.002 0.000 1.337 75 Q HN 0.818 nan 8.270 nan 0.000 0.418 76 A N 2.363 125.126 122.820 -0.095 0.000 2.322 76 A HA 0.584 4.905 4.320 0.001 0.000 0.327 76 A C -0.427 177.008 177.584 -0.248 0.000 1.394 76 A CA -0.495 51.349 52.037 -0.321 0.000 0.921 76 A CB 0.175 19.004 19.000 -0.286 0.000 1.153 76 A HN 0.462 nan 8.150 nan 0.000 0.523 77 V N 0.883 120.638 119.914 -0.265 0.000 2.370 77 V HA 0.650 4.771 4.120 0.001 0.000 0.283 77 V C -2.990 172.992 176.094 -0.187 0.000 1.023 77 V CA -2.691 59.520 62.300 -0.149 0.000 0.857 77 V CB 1.276 33.047 31.823 -0.087 0.000 0.985 77 V HN 0.527 nan 8.190 nan 0.000 0.443 78 P HA 0.268 nan 4.420 nan 0.000 0.266 78 P C 0.515 177.773 177.300 -0.070 0.000 1.215 78 P CA 0.255 63.265 63.100 -0.150 0.000 0.763 78 P CB 1.275 32.892 31.700 -0.138 0.000 0.806 79 A N 3.796 126.602 122.820 -0.024 0.000 2.251 79 A HA 0.030 4.351 4.320 0.001 0.000 0.209 79 A C 1.008 178.607 177.584 0.025 0.000 1.187 79 A CA 0.702 52.744 52.037 0.008 0.000 0.823 79 A CB -0.494 18.558 19.000 0.086 0.000 0.846 79 A HN 0.465 nan 8.150 nan 0.000 0.486 80 N N -0.343 118.370 118.700 0.022 0.000 2.451 80 N HA 0.137 4.877 4.740 0.001 0.000 0.271 80 N C 0.667 176.124 175.510 -0.089 0.000 1.410 80 N CA 0.544 53.592 53.050 -0.003 0.000 0.884 80 N CB 0.721 39.271 38.487 0.106 0.000 1.332 80 N HN 0.387 nan 8.380 nan 0.000 0.498 81 G N 1.544 110.310 108.800 -0.056 0.000 2.451 81 G HA2 -0.265 3.695 3.960 0.001 0.000 0.296 81 G HA3 -0.265 3.695 3.960 0.001 0.000 0.296 81 G C 0.116 174.987 174.900 -0.049 0.000 0.922 81 G CA 1.736 46.811 45.100 -0.043 0.000 1.074 81 G HN 0.443 nan 8.290 nan 0.000 0.509 82 T N -2.173 112.350 114.554 -0.051 0.000 2.827 82 T HA 0.484 4.834 4.350 0.001 0.000 0.328 82 T C -0.587 174.145 174.700 0.053 0.000 1.598 82 T CA -0.565 61.530 62.100 -0.008 0.000 1.043 82 T CB 0.879 69.622 68.868 -0.209 0.000 1.447 82 T HN 0.237 nan 8.240 nan 0.000 0.491 83 Y N 1.190 121.541 120.300 0.084 0.000 2.720 83 Y HA 0.406 4.956 4.550 0.001 0.000 0.268 83 Y C 0.933 176.888 175.900 0.090 0.000 1.142 83 Y CA -0.552 57.635 58.100 0.144 0.000 1.193 83 Y CB 0.615 39.178 38.460 0.172 0.000 1.176 83 Y HN 0.491 nan 8.280 nan 0.000 0.542 84 E N 0.664 120.983 120.200 0.197 0.000 2.319 84 E HA 0.210 4.561 4.350 0.001 0.000 0.268 84 E C -0.478 176.239 176.600 0.197 0.000 1.050 84 E CA -1.036 55.476 56.400 0.186 0.000 0.878 84 E CB 0.909 30.678 29.700 0.114 0.000 1.066 84 E HN 0.226 nan 8.360 nan 0.000 0.406 85 F N 0.089 120.077 119.950 0.064 0.000 2.538 85 F HA 0.420 4.947 4.527 0.001 0.000 0.371 85 F C 1.153 176.906 175.800 -0.078 0.000 1.087 85 F CA 0.372 58.347 58.000 -0.042 0.000 1.250 85 F CB 0.516 39.457 39.000 -0.099 0.000 1.110 85 F HN 0.595 nan 8.300 nan 0.000 0.570 86 G N 2.303 111.024 108.800 -0.131 0.000 2.352 86 G HA2 -0.226 3.735 3.960 0.001 0.000 0.204 86 G HA3 -0.226 3.735 3.960 0.001 0.000 0.204 86 G C -0.361 174.192 174.900 -0.579 0.000 1.004 86 G CA -0.182 44.647 45.100 -0.453 0.000 0.648 86 G HN 0.769 nan 8.290 nan 0.000 0.491 87 Y N 1.939 122.214 120.300 -0.042 0.000 2.519 87 Y HA 0.719 5.269 4.550 0.001 0.000 0.324 87 Y C 0.731 176.703 175.900 0.121 0.000 1.214 87 Y CA -0.345 57.763 58.100 0.012 0.000 1.260 87 Y CB 1.009 39.461 38.460 -0.013 0.000 1.311 87 Y HN 0.403 nan 8.280 nan 0.000 0.505 88 Q N 0.749 120.747 119.800 0.330 0.000 2.552 88 Q HA 0.678 5.019 4.340 0.001 0.000 0.289 88 Q C -1.677 174.473 176.000 0.251 0.000 1.097 88 Q CA -1.313 54.724 55.803 0.390 0.000 0.812 88 Q CB 2.862 31.870 28.738 0.451 0.000 1.460 88 Q HN 0.749 nan 8.270 nan 0.000 0.452 89 M N 1.277 120.970 119.600 0.155 0.000 2.393 89 M HA 0.380 4.860 4.480 0.001 0.000 0.316 89 M C -1.655 174.511 176.300 -0.224 0.000 1.087 89 M CA -0.316 54.872 55.300 -0.187 0.000 0.937 89 M CB 1.944 34.185 32.600 -0.600 0.000 1.668 89 M HN 0.726 nan 8.290 nan 0.000 0.438 90 H N 3.623 122.450 119.070 -0.407 0.000 2.492 90 H HA 0.523 5.079 4.556 0.001 0.000 0.345 90 H C -1.884 173.133 175.328 -0.519 0.000 1.136 90 H CA -0.346 55.536 56.048 -0.276 0.000 1.202 90 H CB 0.986 30.668 29.762 -0.133 0.000 1.524 90 H HN 0.716 nan 8.280 nan 0.000 0.506 91 F N 4.327 124.115 119.950 -0.270 0.000 2.493 91 F HA 0.435 4.963 4.527 0.001 0.000 0.329 91 F C -0.015 175.747 175.800 -0.062 0.000 1.126 91 F CA -0.588 57.328 58.000 -0.141 0.000 0.937 91 F CB 1.466 40.349 39.000 -0.195 0.000 1.146 91 F HN 0.271 nan 8.300 nan 0.000 0.442 92 I N 2.673 123.345 120.570 0.171 0.000 2.509 92 I HA 0.394 4.565 4.170 0.001 0.000 0.293 92 I C -1.042 175.128 176.117 0.088 0.000 1.020 92 I CA -0.562 60.820 61.300 0.137 0.000 1.088 92 I CB 1.919 39.993 38.000 0.125 0.000 1.267 92 I HN 0.519 nan 8.210 nan 0.000 0.430 93 c N 4.807 123.456 118.600 0.082 0.000 2.355 93 c HA 0.354 4.924 4.570 0.001 0.000 0.332 93 c C 0.683 174.825 174.090 0.086 0.000 1.255 93 c CA -0.689 55.678 56.329 0.065 0.000 1.792 93 c CB 0.327 42.891 42.510 0.090 0.000 2.300 93 c HN 0.802 nan 8.230 nan 0.000 0.515 94 N N 1.072 119.805 118.700 0.056 0.000 2.229 94 N HA 0.355 5.095 4.740 0.001 0.000 0.242 94 N C 0.207 175.834 175.510 0.195 0.000 1.327 94 N CA -0.146 52.958 53.050 0.090 0.000 0.896 94 N CB 0.303 38.803 38.487 0.021 0.000 1.129 94 N HN 0.841 nan 8.380 nan 0.000 0.490 95 E N -0.309 119.996 120.200 0.175 0.000 2.384 95 E HA 0.341 4.691 4.350 0.001 0.000 0.266 95 E C 1.037 177.758 176.600 0.201 0.000 1.012 95 E CA -0.068 56.426 56.400 0.155 0.000 0.901 95 E CB -0.337 29.422 29.700 0.099 0.000 0.967 95 E HN 0.834 nan 8.360 nan 0.000 0.435 96 G N 0.747 109.602 108.800 0.093 0.000 2.143 96 G HA2 -0.208 3.752 3.960 0.001 0.000 0.248 96 G HA3 -0.208 3.752 3.960 0.001 0.000 0.248 96 G C -0.148 174.595 174.900 -0.261 0.000 0.991 96 G CA 0.652 45.711 45.100 -0.068 0.000 0.689 96 G HN 0.808 nan 8.290 nan 0.000 0.522 97 Y N -0.952 119.396 120.300 0.081 0.000 2.524 97 Y HA 0.636 5.186 4.550 0.001 0.000 0.347 97 Y C 0.012 175.992 175.900 0.133 0.000 1.005 97 Y CA -1.314 56.828 58.100 0.069 0.000 1.025 97 Y CB 1.735 40.191 38.460 -0.006 0.000 1.275 97 Y HN 0.423 nan 8.280 nan 0.000 0.460 98 Y N 0.697 121.085 120.300 0.146 0.000 2.499 98 Y HA 0.756 5.306 4.550 0.001 0.000 0.347 98 Y C -1.460 174.475 175.900 0.058 0.000 0.987 98 Y CA -1.849 56.297 58.100 0.076 0.000 1.044 98 Y CB 1.019 39.497 38.460 0.030 0.000 1.245 98 Y HN 0.628 nan 8.280 nan 0.000 0.461 99 L N 4.835 126.111 121.223 0.089 0.000 2.395 99 L HA 0.602 4.942 4.340 0.001 0.000 0.269 99 L C -0.639 176.229 176.870 -0.003 0.000 1.133 99 L CA -0.807 54.017 54.840 -0.025 0.000 0.812 99 L CB 0.731 42.787 42.059 -0.005 0.000 1.125 99 L HN 0.794 nan 8.230 nan 0.000 0.452 100 I N 2.302 122.816 120.570 -0.094 0.000 2.418 100 I HA 0.838 5.009 4.170 0.001 0.000 0.287 100 I C 0.096 176.149 176.117 -0.106 0.000 1.008 100 I CA -0.067 61.202 61.300 -0.051 0.000 1.104 100 I CB 1.396 39.368 38.000 -0.048 0.000 1.264 100 I HN 0.802 nan 8.210 nan 0.000 0.438 101 G N 3.912 112.660 108.800 -0.086 0.000 2.858 101 G HA2 -0.084 3.877 3.960 0.001 0.000 0.266 101 G HA3 -0.084 3.877 3.960 0.001 0.000 0.266 101 G C -0.310 174.486 174.900 -0.174 0.000 1.023 101 G CA -0.093 44.936 45.100 -0.117 0.000 1.172 101 G HN 1.239 nan 8.290 nan 0.000 0.523 102 E N -0.607 119.507 120.200 -0.142 0.000 6.582 102 E HA -0.176 4.174 4.350 0.001 0.000 0.193 102 E C 1.016 177.502 176.600 -0.190 0.000 1.234 102 E CA 0.876 57.178 56.400 -0.165 0.000 1.476 102 E CB -0.631 28.955 29.700 -0.190 0.000 0.955 102 E HN 1.082 nan 8.360 nan 0.000 0.300 103 E N 2.749 122.873 120.200 -0.126 0.000 2.489 103 E HA 0.200 4.550 4.350 0.001 0.000 0.193 103 E C 0.593 177.151 176.600 -0.069 0.000 1.057 103 E CA 0.234 56.574 56.400 -0.099 0.000 0.866 103 E CB 0.616 30.228 29.700 -0.146 0.000 0.916 103 E HN 0.436 nan 8.360 nan 0.000 0.500 104 I N 1.232 121.766 120.570 -0.060 0.000 2.619 104 I HA 0.336 4.507 4.170 0.001 0.000 0.292 104 I C -1.347 174.707 176.117 -0.105 0.000 1.100 104 I CA -1.047 60.232 61.300 -0.036 0.000 1.043 104 I CB 2.282 40.257 38.000 -0.041 0.000 1.239 104 I HN 0.079 nan 8.210 nan 0.000 0.420 105 L N 6.775 127.997 121.223 -0.002 0.000 2.406 105 L HA 0.470 4.810 4.340 0.001 0.000 0.272 105 L C -1.141 175.884 176.870 0.258 0.000 0.980 105 L CA -0.622 54.219 54.840 0.003 0.000 0.831 105 L CB 1.736 43.834 42.059 0.064 0.000 1.253 105 L HN 0.465 nan 8.230 nan 0.000 0.406 106 Y N 1.519 122.002 120.300 0.305 0.000 2.359 106 Y HA 0.121 4.671 4.550 0.001 0.000 0.330 106 Y C 0.711 176.816 175.900 0.343 0.000 1.143 106 Y CA -0.610 57.658 58.100 0.281 0.000 1.318 106 Y CB 1.321 39.867 38.460 0.142 0.000 1.234 106 Y HN 0.507 nan 8.280 nan 0.000 0.522 107 c N 5.375 124.164 118.600 0.315 0.000 2.168 107 c HA 0.369 4.939 4.570 0.001 0.000 0.333 107 c C -0.214 173.861 174.090 -0.025 0.000 1.106 107 c CA -0.514 55.702 56.329 -0.189 0.000 1.574 107 c CB -1.927 40.192 42.510 -0.652 0.000 2.055 107 c HN 0.848 nan 8.230 nan 0.000 0.473 108 E N 2.838 123.044 120.200 0.011 0.000 2.227 108 E HA 0.490 4.841 4.350 0.001 0.000 0.268 108 E C -0.994 175.594 176.600 -0.019 0.000 0.990 108 E CA -0.783 55.642 56.400 0.042 0.000 0.856 108 E CB 1.452 31.191 29.700 0.066 0.000 1.159 108 E HN 0.567 nan 8.360 nan 0.000 0.401 109 L N 2.370 123.570 121.223 -0.038 0.000 2.265 109 L HA 0.260 4.601 4.340 0.001 0.000 0.288 109 L C -1.142 175.646 176.870 -0.138 0.000 1.058 109 L CA -0.277 54.440 54.840 -0.205 0.000 0.809 109 L CB 0.332 42.088 42.059 -0.505 0.000 1.179 109 L HN 0.270 nan 8.230 nan 0.000 0.429 110 K N 4.968 125.292 120.400 -0.127 0.000 2.521 110 K HA 0.626 4.946 4.320 0.001 0.000 0.248 110 K C 0.511 177.057 176.600 -0.090 0.000 0.978 110 K CA 0.203 56.441 56.287 -0.082 0.000 0.947 110 K CB 1.006 33.477 32.500 -0.048 0.000 1.165 110 K HN 0.868 nan 8.250 nan 0.000 0.445 111 G N 2.380 111.127 108.800 -0.087 0.000 2.557 111 G HA2 -0.349 3.611 3.960 0.001 0.000 0.292 111 G HA3 -0.349 3.611 3.960 0.001 0.000 0.292 111 G C 0.822 175.659 174.900 -0.105 0.000 1.162 111 G CA 0.470 45.524 45.100 -0.076 0.000 0.964 111 G HN 0.402 nan 8.290 nan 0.000 0.541 112 S N -0.291 115.355 115.700 -0.090 0.000 2.503 112 S HA 0.474 4.944 4.470 0.001 0.000 0.215 112 S C 0.650 175.174 174.600 -0.126 0.000 1.003 112 S CA 0.804 58.947 58.200 -0.095 0.000 0.910 112 S CB 0.672 63.842 63.200 -0.051 0.000 0.790 112 S HN 0.769 nan 8.310 nan 0.000 0.514 113 V N 1.674 121.513 119.914 -0.124 0.000 2.630 113 V HA 0.776 4.897 4.120 0.001 0.000 0.305 113 V C -0.105 175.895 176.094 -0.156 0.000 1.046 113 V CA -1.118 61.106 62.300 -0.127 0.000 0.934 113 V CB 1.469 33.238 31.823 -0.089 0.000 1.003 113 V HN 0.265 nan 8.190 nan 0.000 0.451 114 A N 5.523 128.248 122.820 -0.157 0.000 2.276 114 A HA 0.910 5.231 4.320 0.001 0.000 0.316 114 A C -0.494 176.980 177.584 -0.183 0.000 1.229 114 A CA -0.456 51.482 52.037 -0.165 0.000 0.851 114 A CB 0.446 19.373 19.000 -0.121 0.000 1.165 114 A HN 0.967 nan 8.150 nan 0.000 0.513 115 I N -2.632 117.822 120.570 -0.194 0.000 3.174 115 I HA 0.737 4.907 4.170 0.001 0.000 0.313 115 I C -1.172 174.811 176.117 -0.222 0.000 1.155 115 I CA -1.527 59.661 61.300 -0.186 0.000 0.977 115 I CB 1.617 39.593 38.000 -0.041 0.000 1.248 115 I HN 0.669 nan 8.210 nan 0.000 0.453 116 W N 1.202 122.547 121.300 0.075 0.000 2.313 116 W HA 0.406 5.067 4.660 0.001 0.000 0.328 116 W C 1.343 177.893 176.519 0.052 0.000 1.197 116 W CA -0.530 56.861 57.345 0.076 0.000 1.235 116 W CB 1.541 31.046 29.460 0.075 0.000 1.158 116 W HN 0.638 nan 8.180 nan 0.000 0.578 117 S N 1.341 117.247 115.700 0.344 0.000 2.786 117 S HA 0.480 4.951 4.470 0.001 0.000 0.223 117 S C 0.408 175.069 174.600 0.103 0.000 0.956 117 S CA 0.122 58.432 58.200 0.183 0.000 0.961 117 S CB -0.529 62.774 63.200 0.171 0.000 0.784 117 S HN 0.746 nan 8.310 nan 0.000 0.519 118 G N 0.199 109.072 108.800 0.122 0.000 2.322 118 G HA2 0.341 4.301 3.960 0.001 0.000 0.295 118 G HA3 0.341 4.301 3.960 0.001 0.000 0.295 118 G C -1.892 173.002 174.900 -0.009 0.000 1.369 118 G CA -1.144 43.971 45.100 0.024 0.000 0.821 118 G HN 0.216 nan 8.290 nan 0.000 0.536 119 K N 0.811 121.168 120.400 -0.072 0.000 2.276 119 K HA 0.495 4.815 4.320 0.001 0.000 0.283 119 K C -2.113 174.340 176.600 -0.245 0.000 1.044 119 K CA -1.363 54.855 56.287 -0.115 0.000 0.944 119 K CB 0.777 33.218 32.500 -0.099 0.000 1.012 119 K HN 0.144 nan 8.250 nan 0.000 0.472 120 P HA 0.025 nan 4.420 nan 0.000 0.265 120 P C -2.497 174.474 177.300 -0.548 0.000 1.187 120 P CA -0.766 62.002 63.100 -0.552 0.000 0.766 120 P CB 0.090 31.590 31.700 -0.334 0.000 0.820 121 P HA 0.226 nan 4.420 nan 0.000 0.275 121 P C -0.387 176.704 177.300 -0.348 0.000 1.266 121 P CA -0.069 62.725 63.100 -0.509 0.000 0.793 121 P CB 0.492 31.849 31.700 -0.572 0.000 1.074 122 I N -0.220 120.203 120.570 -0.245 0.000 2.607 122 I HA 0.240 4.410 4.170 0.001 0.000 0.305 122 I C -0.198 175.805 176.117 -0.190 0.000 0.995 122 I CA -0.644 60.541 61.300 -0.193 0.000 1.148 122 I CB 1.294 39.196 38.000 -0.163 0.000 1.323 122 I HN 0.255 nan 8.210 nan 0.000 0.461 123 c N 3.981 122.480 118.600 -0.168 0.000 2.271 123 c HA 0.438 5.008 4.570 0.001 0.000 0.323 123 c C 0.496 174.520 174.090 -0.109 0.000 1.245 123 c CA -0.412 55.826 56.329 -0.153 0.000 1.548 123 c CB 0.444 42.859 42.510 -0.158 0.000 2.214 123 c HN 0.669 nan 8.230 nan 0.000 0.477 124 E N 1.377 121.403 120.200 -0.290 0.000 2.222 124 E HA 0.536 4.886 4.350 0.001 0.000 0.272 124 E C 0.759 177.297 176.600 -0.103 0.000 0.982 124 E CA -0.204 55.986 56.400 -0.349 0.000 0.842 124 E CB 0.937 30.089 29.700 -0.913 0.000 1.144 124 E HN 0.551 nan 8.360 nan 0.000 0.397 125 K N 2.207 122.576 120.400 -0.051 0.000 2.525 125 K HA 0.267 4.587 4.320 0.001 0.000 0.192 125 K C 0.797 177.256 176.600 -0.236 0.000 1.029 125 K CA 0.671 56.770 56.287 -0.312 0.000 1.029 125 K CB -0.963 31.455 32.500 -0.136 0.000 0.814 125 K HN 0.501 nan 8.250 nan 0.000 0.503 126 V N 0.000 119.995 119.914 0.134 0.000 2.409 126 V HA 0.000 4.120 4.120 0.001 0.000 0.244 126 V CA 0.000 62.407 62.300 0.178 0.000 1.235 126 V CB 0.000 31.833 31.823 0.017 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556