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_W DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN XTYEFGYQMH 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 0.000 174.131 174.090 0.069 0.000 1.270 1 c CA 0.000 56.205 56.329 -0.206 0.000 1.963 1 c CB 0.000 42.020 42.510 -0.817 0.000 2.134 2 E N 0.389 120.718 120.200 0.215 0.000 3.655 2 E HA 0.300 4.650 4.350 0.000 0.000 0.280 2 E C -0.419 176.498 176.600 0.529 0.000 1.425 2 E CA -0.454 56.145 56.400 0.331 0.000 1.341 2 E CB 0.267 30.113 29.700 0.242 0.000 1.349 2 E HN 0.632 nan 8.360 nan 0.000 0.775 3 E N 1.780 122.223 120.200 0.404 0.000 2.568 3 E HA -0.013 4.338 4.350 0.000 0.000 0.262 3 E C -2.227 174.555 176.600 0.304 0.000 0.961 3 E CA -0.461 56.158 56.400 0.365 0.000 0.945 3 E CB -0.173 29.654 29.700 0.213 0.000 0.924 3 E HN 0.112 nan 8.360 nan 0.000 0.467 4 P HA 0.087 nan 4.420 nan 0.000 0.271 4 P C -2.434 174.799 177.300 -0.111 0.000 1.233 4 P CA -1.007 61.791 63.100 -0.503 0.000 0.789 4 P CB -0.073 31.109 31.700 -0.863 0.000 0.951 5 P HA 0.107 nan 4.420 nan 0.000 0.270 5 P C -0.356 177.008 177.300 0.107 0.000 1.223 5 P CA 0.056 63.162 63.100 0.009 0.000 0.785 5 P CB 0.068 31.748 31.700 -0.032 0.000 0.923 6 T N -1.389 113.114 114.554 -0.085 0.000 2.925 6 T HA 0.761 5.111 4.350 0.000 0.000 0.285 6 T C -0.669 173.873 174.700 -0.264 0.000 1.021 6 T CA -0.554 61.557 62.100 0.018 0.000 1.042 6 T CB 0.584 69.454 68.868 0.003 0.000 1.037 6 T HN 0.145 nan 8.240 nan 0.000 0.481 7 F N -1.203 118.681 119.950 -0.110 0.000 2.629 7 F HA 0.640 5.167 4.527 0.000 0.000 0.316 7 F C 1.645 177.359 175.800 -0.144 0.000 1.081 7 F CA -0.925 56.972 58.000 -0.170 0.000 0.954 7 F CB 1.171 39.995 39.000 -0.293 0.000 1.337 7 F HN 0.750 nan 8.300 nan 0.000 0.474 8 E N 0.526 120.737 120.200 0.018 0.000 2.076 8 E HA 0.108 4.458 4.350 0.000 0.000 0.190 8 E C 1.726 178.193 176.600 -0.222 0.000 0.979 8 E CA 1.298 57.667 56.400 -0.051 0.000 0.807 8 E CB -0.586 29.094 29.700 -0.033 0.000 0.761 8 E HN 0.659 nan 8.360 nan 0.000 0.454 9 A N 0.043 122.633 122.820 -0.384 0.000 1.975 9 A HA 0.415 4.735 4.320 0.000 0.000 0.215 9 A C 1.611 178.888 177.584 -0.511 0.000 1.170 9 A CA 1.248 52.755 52.037 -0.883 0.000 0.656 9 A CB -0.215 18.323 19.000 -0.771 0.000 0.821 9 A HN 0.672 nan 8.150 nan 0.000 0.449 10 M N -0.969 118.466 119.600 -0.275 0.000 2.727 10 M HA 0.738 5.218 4.480 0.000 0.000 0.300 10 M C -1.035 175.265 176.300 -0.000 0.000 1.246 10 M CA -0.846 54.359 55.300 -0.158 0.000 0.835 10 M CB 1.803 34.242 32.600 -0.270 0.000 1.755 10 M HN 0.259 nan 8.290 nan 0.000 0.473 11 E N 0.686 120.955 120.200 0.116 0.000 2.450 11 E HA 0.681 5.031 4.350 0.000 0.000 0.272 11 E C -1.588 175.157 176.600 0.241 0.000 0.967 11 E CA -1.138 55.385 56.400 0.204 0.000 0.818 11 E CB 1.789 31.550 29.700 0.101 0.000 1.401 11 E HN 0.598 nan 8.360 nan 0.000 0.450 12 L N 0.693 121.948 121.223 0.055 0.000 2.439 12 L HA 0.422 4.762 4.340 0.000 0.000 0.261 12 L C -0.734 176.046 176.870 -0.149 0.000 1.153 12 L CA -0.221 54.476 54.840 -0.237 0.000 0.808 12 L CB 0.780 42.698 42.059 -0.235 0.000 1.126 12 L HN 0.545 nan 8.230 nan 0.000 0.460 13 I N 3.765 124.212 120.570 -0.206 0.000 2.354 13 I HA 0.629 4.799 4.170 0.000 0.000 0.286 13 I C 0.467 176.531 176.117 -0.089 0.000 1.007 13 I CA -0.217 61.015 61.300 -0.113 0.000 1.167 13 I CB 0.666 38.602 38.000 -0.106 0.000 1.320 13 I HN 0.822 nan 8.210 nan 0.000 0.458 14 G N 3.285 112.056 108.800 -0.047 0.000 2.663 14 G HA2 0.044 4.004 3.960 0.000 0.000 0.686 14 G HA3 0.044 4.004 3.960 0.000 0.000 0.686 14 G C -0.400 174.496 174.900 -0.005 0.000 1.288 14 G CA -0.467 44.620 45.100 -0.022 0.000 0.836 14 G HN 0.799 nan 8.290 nan 0.000 0.584 15 K N 0.599 121.004 120.400 0.009 0.000 2.436 15 K HA 0.593 4.913 4.320 0.000 0.000 0.282 15 K C -1.609 175.018 176.600 0.045 0.000 1.044 15 K CA -0.036 56.262 56.287 0.018 0.000 1.028 15 K CB -0.445 32.061 32.500 0.010 0.000 0.919 15 K HN 0.698 nan 8.250 nan 0.000 0.474 16 P HA 0.137 nan 4.420 nan 0.000 0.270 16 P C -0.753 176.594 177.300 0.077 0.000 1.242 16 P CA -0.134 63.039 63.100 0.122 0.000 0.768 16 P CB 0.517 32.275 31.700 0.097 0.000 0.820 17 K N 5.232 125.635 120.400 0.004 0.000 2.143 17 K HA 0.230 4.550 4.320 0.000 0.000 0.272 17 K C -1.711 174.807 176.600 -0.137 0.000 1.001 17 K CA -1.670 54.480 56.287 -0.228 0.000 0.915 17 K CB 0.609 32.752 32.500 -0.596 0.000 1.047 17 K HN 0.199 nan 8.250 nan 0.000 0.458 18 P HA -0.156 nan 4.420 nan 0.000 0.218 18 P C -0.684 176.710 177.300 0.156 0.000 1.149 18 P CA 1.188 64.335 63.100 0.079 0.000 0.817 18 P CB 0.132 31.871 31.700 0.066 0.000 0.785 19 Y N -1.269 118.970 120.300 -0.102 0.000 2.433 19 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 19 Y C -1.425 174.372 175.900 -0.171 0.000 1.026 19 Y CA -1.439 56.644 58.100 -0.028 0.000 1.037 19 Y CB 1.043 39.502 38.460 -0.002 0.000 1.245 19 Y HN -0.266 nan 8.280 nan 0.000 0.443 20 Y N 4.433 124.390 120.300 -0.571 0.000 2.377 20 Y HA 0.347 4.897 4.550 0.000 0.000 0.339 20 Y C 0.552 175.951 175.900 -0.835 0.000 1.011 20 Y CA -0.950 56.886 58.100 -0.440 0.000 1.093 20 Y CB 1.231 39.639 38.460 -0.085 0.000 1.201 20 Y HN 0.574 nan 8.280 nan 0.000 0.455 21 E N 1.663 121.715 120.200 -0.247 0.000 2.683 21 E HA 0.018 4.368 4.350 0.000 0.000 0.266 21 E C -0.597 175.862 176.600 -0.235 0.000 1.434 21 E CA 0.126 56.456 56.400 -0.116 0.000 1.137 21 E CB 0.541 30.265 29.700 0.041 0.000 0.992 21 E HN 0.395 nan 8.360 nan 0.000 0.607 22 I N -0.562 119.914 120.570 -0.156 0.000 2.385 22 I HA 0.252 4.422 4.170 0.000 0.000 0.294 22 I C 1.317 177.353 176.117 -0.134 0.000 0.988 22 I CA 0.667 61.822 61.300 -0.241 0.000 1.265 22 I CB 1.058 38.945 38.000 -0.189 0.000 1.388 22 I HN 0.662 nan 8.210 nan 0.000 0.480 23 G N 3.325 112.038 108.800 -0.144 0.000 2.179 23 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 23 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 23 G C 0.363 175.243 174.900 -0.033 0.000 0.977 23 G CA 0.137 45.195 45.100 -0.071 0.000 0.641 23 G HN 0.659 nan 8.290 nan 0.000 0.533 24 E N 0.421 120.605 120.200 -0.026 0.000 2.338 24 E HA 0.469 4.819 4.350 0.000 0.000 0.272 24 E C 0.627 177.296 176.600 0.115 0.000 1.029 24 E CA -0.684 55.749 56.400 0.055 0.000 0.872 24 E CB 0.391 30.160 29.700 0.115 0.000 1.015 24 E HN 0.442 nan 8.360 nan 0.000 0.417 25 R N 3.064 123.610 120.500 0.077 0.000 2.604 25 R HA 0.517 4.857 4.340 0.000 0.000 0.287 25 R C -1.623 174.658 176.300 -0.032 0.000 0.970 25 R CA -0.674 55.443 56.100 0.027 0.000 0.946 25 R CB 1.594 31.845 30.300 -0.082 0.000 1.127 25 R HN 0.368 nan 8.270 nan 0.000 0.473 26 V N 3.373 123.204 119.914 -0.140 0.000 2.735 26 V HA 0.358 4.478 4.120 0.000 0.000 0.310 26 V C -1.032 174.879 176.094 -0.305 0.000 1.061 26 V CA -0.698 61.406 62.300 -0.326 0.000 0.913 26 V CB 2.248 33.633 31.823 -0.730 0.000 1.005 26 V HN 0.859 nan 8.190 nan 0.000 0.428 27 D N 2.664 122.864 120.400 -0.333 0.000 2.342 27 D HA 0.485 5.125 4.640 0.000 0.000 0.243 27 D C -1.422 174.633 176.300 -0.408 0.000 1.019 27 D CA -0.016 53.840 54.000 -0.241 0.000 0.864 27 D CB 2.327 43.050 40.800 -0.129 0.000 1.315 27 D HN 0.393 nan 8.370 nan 0.000 0.468 28 Y N 0.436 120.654 120.300 -0.137 0.000 2.509 28 Y HA 0.305 4.855 4.550 0.000 0.000 0.341 28 Y C 0.588 176.411 175.900 -0.129 0.000 1.038 28 Y CA -0.852 57.153 58.100 -0.159 0.000 1.089 28 Y CB 2.060 40.370 38.460 -0.251 0.000 1.241 28 Y HN 0.172 nan 8.280 nan 0.000 0.468 29 K N 0.286 120.727 120.400 0.068 0.000 2.395 29 K HA 0.749 5.069 4.320 0.000 0.000 0.247 29 K C -1.477 175.148 176.600 0.041 0.000 0.973 29 K CA -0.740 55.562 56.287 0.026 0.000 0.828 29 K CB 1.448 33.952 32.500 0.008 0.000 1.272 29 K HN 0.597 nan 8.250 nan 0.000 0.439 30 c N 2.216 120.851 118.600 0.057 0.000 2.637 30 c HA 0.201 4.771 4.570 0.000 0.000 0.418 30 c C 0.390 174.546 174.090 0.110 0.000 1.319 30 c CA -0.416 55.957 56.329 0.074 0.000 1.949 30 c CB -0.426 42.175 42.510 0.152 0.000 2.639 30 c HN 0.730 nan 8.230 nan 0.000 0.594 31 K N 1.708 122.173 120.400 0.109 0.000 2.276 31 K HA 0.088 4.408 4.320 0.000 0.000 0.259 31 K C 0.381 177.127 176.600 0.243 0.000 1.001 31 K CA -0.148 56.236 56.287 0.162 0.000 0.927 31 K CB 0.428 33.021 32.500 0.154 0.000 0.969 31 K HN 0.599 nan 8.250 nan 0.000 0.490 32 K N 0.781 121.278 120.400 0.162 0.000 2.466 32 K HA -0.132 4.188 4.320 0.000 0.000 0.278 32 K C 0.605 177.277 176.600 0.120 0.000 1.048 32 K CA 1.199 57.554 56.287 0.114 0.000 1.088 32 K CB -0.180 32.352 32.500 0.052 0.000 0.884 32 K HN 0.827 nan 8.250 nan 0.000 0.478 33 G N 3.139 111.982 108.800 0.073 0.000 2.259 33 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 33 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 33 G C -0.669 174.232 174.900 0.002 0.000 1.001 33 G CA -0.116 44.935 45.100 -0.082 0.000 0.627 33 G HN 0.584 nan 8.290 nan 0.000 0.501 34 Y N 0.317 120.757 120.300 0.233 0.000 2.567 34 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 34 Y C 0.295 176.394 175.900 0.332 0.000 1.106 34 Y CA -0.991 57.278 58.100 0.283 0.000 1.157 34 Y CB 1.298 39.851 38.460 0.155 0.000 1.277 34 Y HN 0.426 nan 8.280 nan 0.000 0.490 35 F N -0.707 119.423 119.950 0.299 0.000 2.599 35 F HA 0.586 5.113 4.527 0.000 0.000 0.311 35 F C -1.764 174.180 175.800 0.240 0.000 1.076 35 F CA -1.801 56.338 58.000 0.232 0.000 0.937 35 F CB 1.063 40.171 39.000 0.181 0.000 1.282 35 F HN 0.442 nan 8.300 nan 0.000 0.460 36 Y N 3.785 124.138 120.300 0.089 0.000 2.304 36 Y HA 0.700 5.250 4.550 0.000 0.000 0.328 36 Y C -0.982 174.927 175.900 0.015 0.000 1.123 36 Y CA -0.701 57.380 58.100 -0.031 0.000 1.218 36 Y CB 0.828 39.301 38.460 0.022 0.000 1.207 36 Y HN 0.618 nan 8.280 nan 0.000 0.495 37 I N 8.743 128.892 120.570 -0.702 0.000 2.466 37 I HA 0.343 4.513 4.170 0.000 0.000 0.289 37 I C -2.363 173.282 176.117 -0.787 0.000 1.026 37 I CA -2.368 58.666 61.300 -0.445 0.000 1.078 37 I CB 2.090 40.068 38.000 -0.037 0.000 1.249 37 I HN 0.527 nan 8.210 nan 0.000 0.429 38 P HA 0.169 nan 4.420 nan 0.000 0.271 38 P C -2.306 174.920 177.300 -0.123 0.000 1.244 38 P CA -0.785 62.204 63.100 -0.185 0.000 0.793 38 P CB 0.033 31.777 31.700 0.074 0.000 0.984 39 P HA 0.231 nan 4.420 nan 0.000 0.290 39 P C -0.562 176.736 177.300 -0.004 0.000 1.519 39 P CA -0.108 62.998 63.100 0.011 0.000 1.189 39 P CB 0.138 31.854 31.700 0.026 0.000 1.569 40 L N 0.320 121.494 121.223 -0.082 0.000 2.472 40 L HA 0.271 4.611 4.340 0.000 0.000 0.273 40 L C 1.152 177.987 176.870 -0.058 0.000 1.254 40 L CA -0.086 54.696 54.840 -0.096 0.000 0.823 40 L CB -0.821 41.141 42.059 -0.163 0.000 1.096 40 L HN -0.030 nan 8.230 nan 0.000 0.521 41 A N -0.211 122.534 122.820 -0.125 0.000 2.327 41 A HA 0.569 4.889 4.320 0.000 0.000 0.283 41 A C 0.461 177.932 177.584 -0.188 0.000 1.127 41 A CA 0.181 52.100 52.037 -0.197 0.000 0.810 41 A CB 0.049 18.854 19.000 -0.325 0.000 1.066 41 A HN 0.849 nan 8.150 nan 0.000 0.492 42 T N -0.553 113.918 114.554 -0.139 0.000 3.442 42 T HA 0.379 4.729 4.350 0.000 0.000 0.295 42 T C -0.081 174.649 174.700 0.050 0.000 1.007 42 T CA 0.096 62.146 62.100 -0.084 0.000 0.962 42 T CB -0.977 67.901 68.868 0.017 0.000 1.187 42 T HN 0.985 nan 8.240 nan 0.000 0.490 43 H N -1.390 117.689 119.070 0.016 0.000 2.990 43 H HA 0.767 5.323 4.556 0.000 0.000 0.343 43 H C -1.969 173.382 175.328 0.038 0.000 1.270 43 H CA -0.848 55.227 56.048 0.044 0.000 1.118 43 H CB 1.976 31.735 29.762 -0.005 0.000 1.861 43 H HN 0.118 nan 8.280 nan 0.000 0.544 44 T N 1.266 116.042 114.554 0.370 0.000 2.894 44 T HA 0.534 4.884 4.350 0.000 0.000 0.309 44 T C -1.130 173.759 174.700 0.315 0.000 1.208 44 T CA -0.603 61.703 62.100 0.344 0.000 1.016 44 T CB 1.381 70.368 68.868 0.198 0.000 1.192 44 T HN 0.546 nan 8.240 nan 0.000 0.491 45 I N 1.492 122.280 120.570 0.363 0.000 2.910 45 I HA 0.506 4.676 4.170 0.000 0.000 0.310 45 I C 0.062 176.342 176.117 0.272 0.000 1.043 45 I CA -1.147 60.327 61.300 0.291 0.000 1.053 45 I CB 1.959 40.019 38.000 0.100 0.000 1.242 45 I HN 0.624 nan 8.210 nan 0.000 0.452 46 c N 4.169 122.744 118.600 -0.042 0.000 2.281 46 c HA 0.265 4.835 4.570 0.000 0.000 0.336 46 c C 0.200 174.120 174.090 -0.282 0.000 1.217 46 c CA -0.694 55.358 56.329 -0.463 0.000 1.730 46 c CB -1.504 40.555 42.510 -0.752 0.000 2.338 46 c HN 0.798 nan 8.230 nan 0.000 0.521 47 D N 4.022 124.289 120.400 -0.221 0.000 2.384 47 D HA 0.204 4.844 4.640 0.000 0.000 0.244 47 D C 1.383 177.585 176.300 -0.162 0.000 1.251 47 D CA 0.064 53.985 54.000 -0.131 0.000 0.961 47 D CB 0.387 41.148 40.800 -0.065 0.000 1.116 47 D HN 0.546 nan 8.370 nan 0.000 0.484 48 R N 0.181 120.628 120.500 -0.088 0.000 2.170 48 R HA -0.192 4.148 4.340 0.000 0.000 0.242 48 R C 1.441 177.715 176.300 -0.043 0.000 1.145 48 R CA 1.829 57.892 56.100 -0.062 0.000 0.984 48 R CB -1.629 28.657 30.300 -0.024 0.000 0.869 48 R HN 0.671 nan 8.270 nan 0.000 0.455 49 N N -0.635 118.036 118.700 -0.048 0.000 2.295 49 N HA 0.030 4.770 4.740 0.000 0.000 0.273 49 N C -0.359 175.137 175.510 -0.024 0.000 1.318 49 N CA 0.469 53.524 53.050 0.007 0.000 0.935 49 N CB 0.142 38.628 38.487 -0.001 0.000 1.061 49 N HN 0.515 nan 8.380 nan 0.000 0.462 50 H N -1.624 117.383 119.070 -0.105 0.000 2.901 50 H HA 0.327 4.883 4.556 0.000 0.000 0.227 50 H C -1.153 174.050 175.328 -0.208 0.000 1.390 50 H CA -0.381 55.568 56.048 -0.167 0.000 1.120 50 H CB 0.060 29.767 29.762 -0.092 0.000 2.131 50 H HN 0.444 nan 8.280 nan 0.000 0.549 51 T N -2.999 111.442 114.554 -0.188 0.000 2.916 51 T HA 0.302 4.652 4.350 0.000 0.000 0.305 51 T C -0.361 174.224 174.700 -0.190 0.000 1.119 51 T CA -0.966 61.036 62.100 -0.163 0.000 1.008 51 T CB 1.183 70.043 68.868 -0.014 0.000 1.129 51 T HN 0.162 nan 8.240 nan 0.000 0.480 52 W N 1.680 122.976 121.300 -0.006 0.000 2.158 52 W HA 0.459 5.119 4.660 0.000 0.000 0.339 52 W C 0.768 177.294 176.519 0.012 0.000 1.294 52 W CA -1.048 56.292 57.345 -0.009 0.000 1.231 52 W CB 0.315 29.781 29.460 0.010 0.000 1.143 52 W HN 0.554 nan 8.180 nan 0.000 0.571 53 L N 4.260 125.654 121.223 0.284 0.000 2.503 53 L HA -0.000 4.340 4.340 0.000 0.000 0.287 53 L C -1.643 175.327 176.870 0.168 0.000 1.252 53 L CA -1.524 53.422 54.840 0.177 0.000 0.835 53 L CB -0.322 41.837 42.059 0.167 0.000 1.099 53 L HN 0.104 nan 8.230 nan 0.000 0.516 54 P HA 0.191 nan 4.420 nan 0.000 0.271 54 P C -0.961 176.370 177.300 0.052 0.000 1.216 54 P CA 0.049 63.197 63.100 0.078 0.000 0.771 54 P CB 1.201 32.927 31.700 0.044 0.000 0.864 55 V N 1.910 121.860 119.914 0.061 0.000 3.077 55 V HA 0.617 4.737 4.120 0.000 0.000 0.299 55 V C -1.017 175.082 176.094 0.009 0.000 1.276 55 V CA -0.316 61.965 62.300 -0.032 0.000 0.993 55 V CB 2.375 34.137 31.823 -0.102 0.000 1.076 55 V HN 0.752 nan 8.190 nan 0.000 0.434 56 S N 2.377 117.993 115.700 -0.141 0.000 2.671 56 S HA 0.651 5.121 4.470 0.000 0.000 0.299 56 S C -0.528 173.844 174.600 -0.381 0.000 1.116 56 S CA -0.028 58.126 58.200 -0.078 0.000 0.912 56 S CB 1.879 65.044 63.200 -0.057 0.000 1.130 56 S HN 0.994 nan 8.310 nan 0.000 0.501 57 D N -0.795 119.441 120.400 -0.274 0.000 2.561 57 D HA 0.201 4.841 4.640 0.000 0.000 0.232 57 D C -0.069 176.024 176.300 -0.344 0.000 1.198 57 D CA -0.318 53.445 54.000 -0.395 0.000 0.826 57 D CB -0.171 40.449 40.800 -0.300 0.000 0.992 57 D HN 0.401 nan 8.370 nan 0.000 0.490 58 D N 0.793 121.003 120.400 -0.317 0.000 2.224 58 D HA -0.032 4.608 4.640 0.000 0.000 0.205 58 D C 2.043 177.962 176.300 -0.636 0.000 0.965 58 D CA 1.093 54.867 54.000 -0.377 0.000 0.852 58 D CB -0.126 40.532 40.800 -0.237 0.000 0.947 58 D HN 0.425 nan 8.370 nan 0.000 0.494 59 A N -0.240 122.269 122.820 -0.518 0.000 2.067 59 A HA -0.061 4.259 4.320 0.000 0.000 0.219 59 A C 1.054 178.220 177.584 -0.696 0.000 1.158 59 A CA 0.381 52.072 52.037 -0.577 0.000 0.661 59 A CB -0.169 18.631 19.000 -0.332 0.000 0.801 59 A HN 0.277 nan 8.150 nan 0.000 0.452 60 c N 0.294 118.532 118.600 -0.603 0.000 2.239 60 c HA 0.606 5.176 4.570 0.000 0.000 0.325 60 c C -0.502 173.296 174.090 -0.486 0.000 1.231 60 c CA -0.989 55.076 56.329 -0.440 0.000 1.652 60 c CB -1.718 40.636 42.510 -0.262 0.000 2.284 60 c HN 0.483 nan 8.230 nan 0.000 0.499 61 Y N 2.041 122.181 120.300 -0.267 0.000 2.376 61 Y HA 0.542 5.092 4.550 -0.000 0.000 0.325 61 Y C 1.014 176.973 175.900 0.097 0.000 1.199 61 Y CA -0.861 57.147 58.100 -0.154 0.000 1.206 61 Y CB 0.914 39.163 38.460 -0.351 0.000 1.229 61 Y HN 0.596 nan 8.280 nan 0.000 0.480 62 R N 0.396 121.068 120.500 0.287 0.000 2.531 62 R HA 0.323 4.663 4.340 0.000 0.000 0.273 62 R C -0.629 175.796 176.300 0.208 0.000 1.070 62 R CA -0.953 55.156 56.100 0.015 0.000 1.112 62 R CB 0.687 30.640 30.300 -0.579 0.000 1.049 62 R HN 0.577 nan 8.270 nan 0.000 0.508 63 E N 1.609 122.010 120.200 0.335 0.000 2.414 63 E HA -0.009 4.341 4.350 0.000 0.000 0.263 63 E C -0.619 176.122 176.600 0.234 0.000 1.000 63 E CA 0.201 56.787 56.400 0.309 0.000 0.914 63 E CB 0.719 30.533 29.700 0.190 0.000 0.948 63 E HN 0.666 nan 8.360 nan 0.000 0.444 64 T N 1.146 115.787 114.554 0.145 0.000 2.927 64 T HA 0.525 4.875 4.350 0.000 0.000 0.281 64 T C 0.054 174.772 174.700 0.031 0.000 0.998 64 T CA -0.985 61.181 62.100 0.109 0.000 1.019 64 T CB 0.913 69.875 68.868 0.156 0.000 1.061 64 T HN 0.470 nan 8.240 nan 0.000 0.518 65 c N 2.215 120.799 118.600 -0.027 0.000 2.351 65 c HA 0.623 5.193 4.570 0.000 0.000 0.359 65 c C -2.080 172.118 174.090 0.180 0.000 1.193 65 c CA -1.128 55.078 56.329 -0.205 0.000 2.270 65 c CB 0.488 42.392 42.510 -1.009 0.000 2.369 65 c HN 0.740 nan 8.230 nan 0.000 0.553 66 P HA 0.029 nan 4.420 nan 0.000 0.269 66 P C -0.798 176.883 177.300 0.634 0.000 1.209 66 P CA -0.048 63.279 63.100 0.377 0.000 0.776 66 P CB 0.170 32.044 31.700 0.289 0.000 0.876 67 Y N 3.391 123.970 120.300 0.464 0.000 2.597 67 Y HA 0.155 4.705 4.550 0.000 0.000 0.336 67 Y C -0.169 175.940 175.900 0.347 0.000 1.216 67 Y CA 0.244 58.660 58.100 0.527 0.000 1.463 67 Y CB -0.037 38.563 38.460 0.232 0.000 1.303 67 Y HN 0.196 nan 8.280 nan 0.000 0.576 68 I N 8.113 128.409 120.570 -0.457 0.000 2.411 68 I HA 0.344 4.514 4.170 0.000 0.000 0.284 68 I C -0.256 175.371 176.117 -0.816 0.000 1.012 68 I CA -0.809 60.166 61.300 -0.542 0.000 1.119 68 I CB 1.129 38.886 38.000 -0.405 0.000 1.261 68 I HN 0.583 nan 8.210 nan 0.000 0.448 69 R N 3.685 123.792 120.500 -0.654 0.000 2.590 69 R HA 0.116 4.456 4.340 0.000 0.000 0.274 69 R C -0.654 175.554 176.300 -0.154 0.000 1.061 69 R CA -0.650 55.242 56.100 -0.347 0.000 1.081 69 R CB 0.336 30.571 30.300 -0.108 0.000 0.984 69 R HN 0.433 nan 8.270 nan 0.000 0.448 70 D N 4.129 124.492 120.400 -0.063 0.000 2.533 70 D HA 0.013 4.653 4.640 0.000 0.000 0.236 70 D C -2.114 174.172 176.300 -0.023 0.000 1.137 70 D CA -0.712 53.274 54.000 -0.022 0.000 0.867 70 D CB 0.091 40.887 40.800 -0.007 0.000 1.170 70 D HN 0.175 nan 8.370 nan 0.000 0.474 71 P HA -0.036 nan 4.420 nan 0.000 0.267 71 P C -0.067 177.183 177.300 -0.083 0.000 1.201 71 P CA -0.615 62.454 63.100 -0.051 0.000 0.775 71 P CB 0.408 32.076 31.700 -0.054 0.000 0.854 72 L N 3.755 124.916 121.223 -0.102 0.000 2.540 72 L HA 0.012 4.352 4.340 0.000 0.000 0.276 72 L C 0.835 177.574 176.870 -0.217 0.000 1.212 72 L CA 0.772 55.537 54.840 -0.126 0.000 0.893 72 L CB -1.181 40.816 42.059 -0.103 0.000 1.138 72 L HN 0.464 nan 8.230 nan 0.000 0.491 73 N N 2.440 120.976 118.700 -0.273 0.000 2.800 73 N HA -0.171 4.569 4.740 0.000 0.000 0.250 73 N C 0.181 175.463 175.510 -0.381 0.000 1.078 73 N CA 1.082 53.831 53.050 -0.501 0.000 0.804 73 N CB -1.414 36.436 38.487 -1.062 0.000 1.135 73 N HN 0.902 nan 8.380 nan 0.000 0.565 74 G N -0.775 107.911 108.800 -0.191 0.000 3.166 74 G HA2 0.704 4.664 3.960 0.000 0.000 0.267 74 G HA3 0.704 4.664 3.960 0.000 0.000 0.267 74 G C -1.336 173.543 174.900 -0.035 0.000 1.256 74 G CA -0.251 44.794 45.100 -0.091 0.000 0.859 74 G HN 0.078 nan 8.290 nan 0.000 0.590 75 Q N -1.094 118.715 119.800 0.015 0.000 2.281 75 Q HA 0.548 4.888 4.340 0.000 0.000 0.263 75 Q C -1.292 174.694 176.000 -0.024 0.000 0.989 75 Q CA -0.703 55.102 55.803 0.003 0.000 0.852 75 Q CB 2.379 31.120 28.738 0.005 0.000 1.337 75 Q HN 0.812 nan 8.270 nan 0.000 0.418 76 A N 2.376 125.140 122.820 -0.094 0.000 2.412 76 A HA 0.583 4.903 4.320 0.000 0.000 0.334 76 A C -0.424 177.023 177.584 -0.229 0.000 1.419 76 A CA -0.493 51.352 52.037 -0.320 0.000 0.930 76 A CB 0.164 18.988 19.000 -0.293 0.000 1.149 76 A HN 0.461 nan 8.150 nan 0.000 0.515 77 V N 0.926 120.699 119.914 -0.235 0.000 2.398 77 V HA 0.666 4.786 4.120 0.000 0.000 0.286 77 V C -2.992 173.044 176.094 -0.097 0.000 1.026 77 V CA -2.646 59.595 62.300 -0.100 0.000 0.868 77 V CB 1.275 33.065 31.823 -0.055 0.000 0.982 77 V HN 0.528 nan 8.190 nan 0.000 0.443 78 P HA 0.314 nan 4.420 nan 0.000 0.271 78 P C 0.280 177.611 177.300 0.053 0.000 1.220 78 P CA 0.136 63.276 63.100 0.068 0.000 0.768 78 P CB 1.313 33.148 31.700 0.224 0.000 0.848 79 A N 3.392 126.250 122.820 0.064 0.000 2.415 79 A HA 0.179 4.499 4.320 0.000 0.000 0.248 79 A C 0.435 178.057 177.584 0.063 0.000 1.299 79 A CA 0.253 52.322 52.037 0.055 0.000 0.899 79 A CB -0.540 18.516 19.000 0.094 0.000 0.997 79 A HN 0.497 nan 8.150 nan 0.000 0.506 83 Y N 0.878 121.238 120.300 0.100 0.000 3.299 83 Y HA -0.231 4.319 4.550 0.000 0.000 0.448 83 Y C 0.734 176.600 175.900 -0.057 0.000 1.224 83 Y CA 1.072 59.209 58.100 0.060 0.000 2.431 83 Y CB -1.446 37.082 38.460 0.114 0.000 0.866 83 Y HN 0.648 nan 8.280 nan 0.000 0.499 84 E N 2.227 122.476 120.200 0.082 0.000 2.452 84 E HA 0.188 4.538 4.350 0.000 0.000 0.261 84 E C 0.427 176.921 176.600 -0.177 0.000 0.987 84 E CA 0.218 56.563 56.400 -0.092 0.000 0.926 84 E CB 0.111 29.711 29.700 -0.167 0.000 0.934 84 E HN 0.255 nan 8.360 nan 0.000 0.452 85 F N 0.682 120.568 119.950 -0.106 0.000 2.628 85 F HA 0.239 4.766 4.527 0.000 0.000 0.346 85 F C 1.452 177.207 175.800 -0.074 0.000 1.188 85 F CA 0.242 58.161 58.000 -0.136 0.000 1.376 85 F CB 0.082 38.990 39.000 -0.153 0.000 1.104 85 F HN 0.601 nan 8.300 nan 0.000 0.616 86 G N -0.344 108.539 108.800 0.138 0.000 2.308 86 G HA2 -0.105 3.855 3.960 0.000 0.000 0.221 86 G HA3 -0.105 3.855 3.960 0.000 0.000 0.221 86 G C -0.104 174.812 174.900 0.027 0.000 1.032 86 G CA 0.092 45.231 45.100 0.065 0.000 0.623 86 G HN 1.790 nan 8.290 nan 0.000 0.506 87 Y N 1.757 122.072 120.300 0.026 0.000 2.519 87 Y HA 0.853 5.403 4.550 0.000 0.000 0.324 87 Y C 0.468 176.470 175.900 0.170 0.000 1.214 87 Y CA -0.031 58.113 58.100 0.074 0.000 1.260 87 Y CB 0.682 39.179 38.460 0.061 0.000 1.311 87 Y HN 0.853 nan 8.280 nan 0.000 0.505 88 Q N 1.061 120.998 119.800 0.228 0.000 2.552 88 Q HA 0.746 5.086 4.340 0.000 0.000 0.289 88 Q C -1.500 174.649 176.000 0.249 0.000 1.097 88 Q CA -0.982 55.033 55.803 0.353 0.000 0.812 88 Q CB 2.647 31.647 28.738 0.436 0.000 1.460 88 Q HN 0.963 nan 8.270 nan 0.000 0.452 89 M N 1.269 120.963 119.600 0.157 0.000 2.393 89 M HA 0.379 4.859 4.480 0.000 0.000 0.316 89 M C -1.654 174.522 176.300 -0.206 0.000 1.087 89 M CA -0.321 54.885 55.300 -0.158 0.000 0.937 89 M CB 1.950 34.195 32.600 -0.592 0.000 1.668 89 M HN 0.726 nan 8.290 nan 0.000 0.438 90 H N 3.629 122.473 119.070 -0.378 0.000 2.492 90 H HA 0.519 5.075 4.556 0.000 0.000 0.345 90 H C -1.892 173.134 175.328 -0.503 0.000 1.136 90 H CA -0.344 55.547 56.048 -0.261 0.000 1.202 90 H CB 0.975 30.667 29.762 -0.115 0.000 1.524 90 H HN 0.714 nan 8.280 nan 0.000 0.506 91 F N 4.364 124.157 119.950 -0.262 0.000 2.507 91 F HA 0.441 4.968 4.527 0.000 0.000 0.325 91 F C 0.002 175.770 175.800 -0.054 0.000 1.116 91 F CA -0.589 57.330 58.000 -0.135 0.000 0.930 91 F CB 1.479 40.360 39.000 -0.197 0.000 1.146 91 F HN 0.274 nan 8.300 nan 0.000 0.447 92 I N 2.606 123.282 120.570 0.176 0.000 2.545 92 I HA 0.394 4.564 4.170 0.000 0.000 0.292 92 I C -1.058 175.113 176.117 0.091 0.000 1.040 92 I CA -0.562 60.823 61.300 0.141 0.000 1.068 92 I CB 1.949 40.026 38.000 0.128 0.000 1.251 92 I HN 0.518 nan 8.210 nan 0.000 0.424 93 c N 4.715 123.365 118.600 0.084 0.000 2.355 93 c HA 0.356 4.926 4.570 0.000 0.000 0.332 93 c C 0.672 174.815 174.090 0.087 0.000 1.255 93 c CA -0.683 55.685 56.329 0.065 0.000 1.792 93 c CB 0.339 42.902 42.510 0.089 0.000 2.300 93 c HN 0.798 nan 8.230 nan 0.000 0.515 94 N N 1.048 119.782 118.700 0.057 0.000 2.255 94 N HA 0.359 5.099 4.740 0.000 0.000 0.253 94 N C 0.197 175.826 175.510 0.198 0.000 1.313 94 N CA -0.160 52.946 53.050 0.092 0.000 0.912 94 N CB 0.307 38.808 38.487 0.023 0.000 1.145 94 N HN 0.841 nan 8.380 nan 0.000 0.511 95 E N -0.298 120.008 120.200 0.176 0.000 2.384 95 E HA 0.338 4.688 4.350 0.000 0.000 0.266 95 E C 1.034 177.752 176.600 0.197 0.000 1.012 95 E CA -0.062 56.431 56.400 0.154 0.000 0.901 95 E CB -0.346 29.413 29.700 0.098 0.000 0.967 95 E HN 0.834 nan 8.360 nan 0.000 0.435 96 G N 0.772 109.627 108.800 0.091 0.000 2.147 96 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 96 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 96 G C -0.157 174.589 174.900 -0.256 0.000 1.005 96 G CA 0.641 45.700 45.100 -0.067 0.000 0.713 96 G HN 0.814 nan 8.290 nan 0.000 0.515 97 Y N -0.975 119.374 120.300 0.081 0.000 2.534 97 Y HA 0.632 5.182 4.550 -0.000 0.000 0.345 97 Y C -0.002 175.977 175.900 0.132 0.000 1.031 97 Y CA -1.314 56.827 58.100 0.070 0.000 1.022 97 Y CB 1.742 40.198 38.460 -0.006 0.000 1.292 97 Y HN 0.427 nan 8.280 nan 0.000 0.459 98 Y N 0.736 121.124 120.300 0.147 0.000 2.499 98 Y HA 0.753 5.303 4.550 -0.000 0.000 0.347 98 Y C -1.460 174.474 175.900 0.057 0.000 0.987 98 Y CA -1.843 56.302 58.100 0.075 0.000 1.044 98 Y CB 1.026 39.504 38.460 0.030 0.000 1.245 98 Y HN 0.629 nan 8.280 nan 0.000 0.461 99 L N 4.910 126.185 121.223 0.086 0.000 2.371 99 L HA 0.597 4.937 4.340 0.000 0.000 0.272 99 L C -0.634 176.233 176.870 -0.006 0.000 1.124 99 L CA -0.801 54.022 54.840 -0.029 0.000 0.816 99 L CB 0.712 42.767 42.059 -0.007 0.000 1.129 99 L HN 0.793 nan 8.230 nan 0.000 0.448 100 I N 2.358 122.869 120.570 -0.098 0.000 2.410 100 I HA 0.839 5.009 4.170 0.000 0.000 0.286 100 I C 0.100 176.151 176.117 -0.111 0.000 1.009 100 I CA -0.068 61.199 61.300 -0.055 0.000 1.111 100 I CB 1.376 39.344 38.000 -0.053 0.000 1.262 100 I HN 0.801 nan 8.210 nan 0.000 0.443 101 G N 3.907 112.653 108.800 -0.090 0.000 2.858 101 G HA2 -0.081 3.879 3.960 0.000 0.000 0.266 101 G HA3 -0.081 3.879 3.960 0.000 0.000 0.266 101 G C -0.312 174.480 174.900 -0.180 0.000 1.023 101 G CA -0.116 44.911 45.100 -0.122 0.000 1.172 101 G HN 1.231 nan 8.290 nan 0.000 0.523 102 E N -0.599 119.513 120.200 -0.147 0.000 6.582 102 E HA -0.176 4.174 4.350 0.000 0.000 0.193 102 E C 1.022 177.504 176.600 -0.197 0.000 1.234 102 E CA 0.882 57.179 56.400 -0.171 0.000 1.476 102 E CB -0.620 28.960 29.700 -0.199 0.000 0.955 102 E HN 1.082 nan 8.360 nan 0.000 0.300 103 E N 2.747 122.868 120.200 -0.133 0.000 2.489 103 E HA 0.198 4.548 4.350 0.000 0.000 0.193 103 E C 0.598 177.148 176.600 -0.082 0.000 1.057 103 E CA 0.235 56.571 56.400 -0.107 0.000 0.866 103 E CB 0.620 30.231 29.700 -0.149 0.000 0.916 103 E HN 0.433 nan 8.360 nan 0.000 0.500 104 I N 1.240 121.765 120.570 -0.075 0.000 2.619 104 I HA 0.335 4.505 4.170 0.000 0.000 0.292 104 I C -1.346 174.693 176.117 -0.129 0.000 1.100 104 I CA -1.050 60.218 61.300 -0.055 0.000 1.043 104 I CB 2.282 40.247 38.000 -0.058 0.000 1.239 104 I HN 0.080 nan 8.210 nan 0.000 0.420 105 L N 6.814 128.018 121.223 -0.031 0.000 2.406 105 L HA 0.467 4.807 4.340 0.000 0.000 0.272 105 L C -1.125 175.877 176.870 0.221 0.000 0.980 105 L CA -0.627 54.194 54.840 -0.032 0.000 0.831 105 L CB 1.697 43.765 42.059 0.015 0.000 1.253 105 L HN 0.465 nan 8.230 nan 0.000 0.406 106 Y N 1.513 121.982 120.300 0.282 0.000 2.359 106 Y HA 0.110 4.660 4.550 0.000 0.000 0.330 106 Y C 0.734 176.821 175.900 0.312 0.000 1.143 106 Y CA -0.589 57.669 58.100 0.265 0.000 1.318 106 Y CB 1.266 39.812 38.460 0.145 0.000 1.234 106 Y HN 0.509 nan 8.280 nan 0.000 0.522 107 c N 5.370 124.136 118.600 0.277 0.000 2.168 107 c HA 0.368 4.938 4.570 0.000 0.000 0.333 107 c C -0.214 173.848 174.090 -0.046 0.000 1.106 107 c CA -0.525 55.657 56.329 -0.245 0.000 1.574 107 c CB -1.930 40.125 42.510 -0.758 0.000 2.055 107 c HN 0.848 nan 8.230 nan 0.000 0.473 108 E N 2.867 123.059 120.200 -0.013 0.000 2.227 108 E HA 0.487 4.837 4.350 0.000 0.000 0.268 108 E C -0.980 175.572 176.600 -0.079 0.000 0.990 108 E CA -0.779 55.628 56.400 0.013 0.000 0.856 108 E CB 1.436 31.161 29.700 0.042 0.000 1.159 108 E HN 0.569 nan 8.360 nan 0.000 0.401 109 L N 2.401 123.522 121.223 -0.169 0.000 2.265 109 L HA 0.258 4.598 4.340 0.000 0.000 0.288 109 L C -1.143 175.590 176.870 -0.229 0.000 1.058 109 L CA -0.282 54.337 54.840 -0.369 0.000 0.809 109 L CB 0.317 41.849 42.059 -0.880 0.000 1.179 109 L HN 0.272 nan 8.230 nan 0.000 0.429 110 K N 4.975 125.269 120.400 -0.178 0.000 2.521 110 K HA 0.627 4.947 4.320 0.000 0.000 0.248 110 K C 0.520 177.055 176.600 -0.108 0.000 0.978 110 K CA 0.195 56.414 56.287 -0.113 0.000 0.947 110 K CB 1.010 33.468 32.500 -0.069 0.000 1.165 110 K HN 0.866 nan 8.250 nan 0.000 0.445 111 G N 2.418 111.156 108.800 -0.104 0.000 2.557 111 G HA2 -0.351 3.609 3.960 0.000 0.000 0.292 111 G HA3 -0.351 3.609 3.960 0.000 0.000 0.292 111 G C 0.824 175.663 174.900 -0.101 0.000 1.162 111 G CA 0.481 45.532 45.100 -0.081 0.000 0.964 111 G HN 0.405 nan 8.290 nan 0.000 0.541 112 S N -0.290 115.366 115.700 -0.074 0.000 2.503 112 S HA 0.467 4.937 4.470 0.000 0.000 0.215 112 S C 0.658 175.209 174.600 -0.082 0.000 1.003 112 S CA 0.801 58.963 58.200 -0.063 0.000 0.910 112 S CB 0.650 63.838 63.200 -0.020 0.000 0.790 112 S HN 0.769 nan 8.310 nan 0.000 0.514 113 V N 1.705 121.563 119.914 -0.093 0.000 2.630 113 V HA 0.769 4.889 4.120 0.000 0.000 0.305 113 V C -0.083 175.935 176.094 -0.126 0.000 1.046 113 V CA -1.125 61.123 62.300 -0.087 0.000 0.934 113 V CB 1.446 33.233 31.823 -0.060 0.000 1.003 113 V HN 0.265 nan 8.190 nan 0.000 0.451 114 A N 5.639 128.393 122.820 -0.110 0.000 2.276 114 A HA 0.905 5.225 4.320 0.000 0.000 0.316 114 A C -0.474 176.999 177.584 -0.184 0.000 1.229 114 A CA -0.447 51.509 52.037 -0.134 0.000 0.851 114 A CB 0.402 19.377 19.000 -0.040 0.000 1.165 114 A HN 0.966 nan 8.150 nan 0.000 0.513 115 I N -2.615 117.826 120.570 -0.216 0.000 3.174 115 I HA 0.734 4.904 4.170 0.000 0.000 0.313 115 I C -1.179 174.776 176.117 -0.270 0.000 1.155 115 I CA -1.527 59.642 61.300 -0.219 0.000 0.977 115 I CB 1.623 39.586 38.000 -0.062 0.000 1.248 115 I HN 0.667 nan 8.210 nan 0.000 0.453 116 W N 1.197 122.505 121.300 0.012 0.000 2.313 116 W HA 0.410 5.070 4.660 -0.000 0.000 0.328 116 W C 1.340 177.864 176.519 0.008 0.000 1.197 116 W CA -0.540 56.811 57.345 0.010 0.000 1.235 116 W CB 1.566 31.021 29.460 -0.009 0.000 1.158 116 W HN 0.638 nan 8.180 nan 0.000 0.578 117 S N 1.362 117.247 115.700 0.309 0.000 2.786 117 S HA 0.483 4.953 4.470 0.000 0.000 0.223 117 S C 0.397 175.046 174.600 0.083 0.000 0.956 117 S CA 0.126 58.422 58.200 0.161 0.000 0.961 117 S CB -0.532 62.763 63.200 0.158 0.000 0.784 117 S HN 0.742 nan 8.310 nan 0.000 0.519 118 G N 0.190 109.047 108.800 0.095 0.000 2.328 118 G HA2 0.343 4.303 3.960 0.000 0.000 0.295 118 G HA3 0.343 4.303 3.960 0.000 0.000 0.295 118 G C -1.907 172.971 174.900 -0.038 0.000 1.413 118 G CA -1.137 43.964 45.100 0.000 0.000 0.817 118 G HN 0.220 nan 8.290 nan 0.000 0.546 119 K N 0.817 121.160 120.400 -0.095 0.000 2.276 119 K HA 0.502 4.822 4.320 0.000 0.000 0.283 119 K C -2.112 174.327 176.600 -0.269 0.000 1.044 119 K CA -1.389 54.815 56.287 -0.138 0.000 0.944 119 K CB 0.808 33.239 32.500 -0.115 0.000 1.012 119 K HN 0.149 nan 8.250 nan 0.000 0.472 120 P HA 0.025 nan 4.420 nan 0.000 0.265 120 P C -2.503 174.457 177.300 -0.568 0.000 1.187 120 P CA -0.766 61.985 63.100 -0.581 0.000 0.766 120 P CB 0.066 31.543 31.700 -0.371 0.000 0.820 121 P HA 0.225 nan 4.420 nan 0.000 0.275 121 P C -0.389 176.696 177.300 -0.358 0.000 1.266 121 P CA -0.063 62.723 63.100 -0.523 0.000 0.793 121 P CB 0.484 31.834 31.700 -0.583 0.000 1.074 122 I N -0.188 120.230 120.570 -0.253 0.000 2.607 122 I HA 0.237 4.407 4.170 0.000 0.000 0.305 122 I C -0.212 175.788 176.117 -0.196 0.000 0.995 122 I CA -0.646 60.534 61.300 -0.200 0.000 1.148 122 I CB 1.301 39.200 38.000 -0.169 0.000 1.323 122 I HN 0.255 nan 8.210 nan 0.000 0.461 123 c N 4.046 122.542 118.600 -0.174 0.000 2.271 123 c HA 0.433 5.003 4.570 0.000 0.000 0.323 123 c C 0.509 174.530 174.090 -0.115 0.000 1.245 123 c CA -0.421 55.814 56.329 -0.158 0.000 1.548 123 c CB 0.382 42.793 42.510 -0.164 0.000 2.214 123 c HN 0.668 nan 8.230 nan 0.000 0.477 124 E N 1.389 121.411 120.200 -0.296 0.000 2.222 124 E HA 0.537 4.887 4.350 0.000 0.000 0.272 124 E C 0.772 177.312 176.600 -0.099 0.000 0.982 124 E CA -0.200 55.991 56.400 -0.349 0.000 0.842 124 E CB 0.916 30.073 29.700 -0.906 0.000 1.144 124 E HN 0.547 nan 8.360 nan 0.000 0.397 125 K N 2.168 122.541 120.400 -0.046 0.000 2.525 125 K HA 0.273 4.593 4.320 0.000 0.000 0.192 125 K C 0.789 177.256 176.600 -0.221 0.000 1.029 125 K CA 0.658 56.766 56.287 -0.300 0.000 1.029 125 K CB -0.948 31.471 32.500 -0.135 0.000 0.814 125 K HN 0.499 nan 8.250 nan 0.000 0.503 126 V N 0.000 120.002 119.914 0.147 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.408 62.300 0.181 0.000 1.235 126 V CB 0.000 31.835 31.823 0.020 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556