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 3p4q_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 T N 1.711 116.267 114.554 0.003 0.000 2.916 2 T HA 0.257 4.607 4.350 0.000 0.000 0.303 2 T C 1.159 175.863 174.700 0.006 0.000 1.025 2 T CA -0.034 62.068 62.100 0.004 0.000 1.142 2 T CB 0.660 69.531 68.868 0.005 0.000 0.947 2 T HN 0.712 nan 8.240 nan 0.000 0.544 3 K N 3.167 123.571 120.400 0.006 0.000 2.525 3 K HA 0.076 4.396 4.320 0.000 0.000 0.192 3 K C 1.121 177.728 176.600 0.011 0.000 1.029 3 K CA 0.071 56.363 56.287 0.008 0.000 1.029 3 K CB -0.045 32.459 32.500 0.007 0.000 0.814 3 K HN 0.741 nan 8.250 nan 0.000 0.503 4 R N 0.575 121.082 120.500 0.012 0.000 2.784 4 R HA 0.014 4.354 4.340 0.000 0.000 0.266 4 R C -0.463 175.850 176.300 0.021 0.000 1.044 4 R CA 0.079 56.189 56.100 0.017 0.000 1.151 4 R CB 0.298 30.608 30.300 0.017 0.000 1.037 4 R HN -0.116 nan 8.270 nan 0.000 0.478 5 K N 3.115 123.535 120.400 0.032 0.000 2.579 5 K HA 0.306 4.626 4.320 0.000 0.000 0.225 5 K C -2.347 174.292 176.600 0.064 0.000 0.992 5 K CA -1.859 54.453 56.287 0.041 0.000 1.018 5 K CB 1.134 33.663 32.500 0.049 0.000 1.249 5 K HN 0.535 nan 8.250 nan 0.000 0.489 6 P HA 0.035 nan 4.420 nan 0.000 0.271 6 P C -1.612 175.745 177.300 0.094 0.000 1.216 6 P CA -0.126 63.014 63.100 0.066 0.000 0.771 6 P CB 0.197 31.916 31.700 0.033 0.000 0.864 7 Y N 2.861 123.161 120.300 -0.001 0.000 2.331 7 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 7 Y C -0.971 174.928 175.900 -0.002 0.000 0.960 7 Y CA -1.059 57.041 58.100 -0.001 0.000 1.130 7 Y CB 1.295 39.755 38.460 0.000 0.000 1.164 7 Y HN 0.103 nan 8.280 nan 0.000 0.458 8 V N 7.102 127.014 119.914 -0.004 0.000 2.435 8 V HA 0.509 4.629 4.120 0.000 0.000 0.290 8 V C -0.015 176.149 176.094 0.117 0.000 1.030 8 V CA -1.002 61.342 62.300 0.073 0.000 0.881 8 V CB 1.333 33.140 31.823 -0.027 0.000 0.983 8 V HN 0.672 nan 8.190 nan 0.000 0.445 9 R N 4.411 125.054 120.500 0.238 0.000 2.679 9 R HA 0.461 4.801 4.340 0.000 0.000 0.269 9 R C -2.260 174.106 176.300 0.110 0.000 1.076 9 R CA -0.955 55.294 56.100 0.248 0.000 1.160 9 R CB 0.210 30.607 30.300 0.162 0.000 1.054 9 R HN 0.578 nan 8.270 nan 0.000 0.507 10 P HA 0.211 nan 4.420 nan 0.000 0.297 10 P C -1.163 176.174 177.300 0.062 0.000 1.331 10 P CA -0.311 62.826 63.100 0.061 0.000 0.803 10 P CB 1.112 32.847 31.700 0.059 0.000 0.929 11 M N 3.467 123.094 119.600 0.044 0.000 2.152 11 M HA 0.168 4.648 4.480 0.000 0.000 0.354 11 M C 0.203 176.564 176.300 0.102 0.000 1.173 11 M CA -0.316 55.017 55.300 0.056 0.000 1.110 11 M CB 0.516 33.100 32.600 -0.028 0.000 1.366 11 M HN 0.432 nan 8.290 nan 0.000 0.415 12 T N 0.211 114.841 114.554 0.127 0.000 2.802 12 T HA 0.109 4.459 4.350 0.000 0.000 0.305 12 T C 1.269 176.094 174.700 0.210 0.000 1.053 12 T CA -0.228 61.941 62.100 0.116 0.000 1.058 12 T CB 0.715 69.611 68.868 0.048 0.000 0.988 12 T HN 0.731 nan 8.240 nan 0.000 0.539 13 S N -0.700 115.090 115.700 0.150 0.000 2.595 13 S HA -0.024 4.446 4.470 0.000 0.000 0.235 13 S C 1.212 175.820 174.600 0.014 0.000 0.974 13 S CA 0.394 58.715 58.200 0.201 0.000 0.942 13 S CB -0.981 62.307 63.200 0.148 0.000 0.766 13 S HN 0.999 nan 8.310 nan 0.000 0.536 14 T N -1.238 113.190 114.554 -0.210 0.000 3.308 14 T HA 0.265 4.615 4.350 0.000 0.000 0.270 14 T C 1.071 175.378 174.700 -0.656 0.000 0.992 14 T CA -0.754 60.902 62.100 -0.740 0.000 0.931 14 T CB -0.813 67.714 68.868 -0.569 0.000 1.142 14 T HN 0.698 nan 8.240 nan 0.000 0.525 15 W N 1.158 122.263 121.300 -0.325 0.000 2.421 15 W HA -0.012 4.648 4.660 0.001 0.000 0.270 15 W C 1.210 177.687 176.519 -0.071 0.000 1.233 15 W CA 0.180 57.442 57.345 -0.138 0.000 1.226 15 W CB -0.948 28.490 29.460 -0.037 0.000 1.121 15 W HN 0.616 nan 8.180 nan 0.000 0.579 16 W N 1.589 122.363 121.300 -0.878 0.000 3.003 16 W HA 0.252 4.912 4.660 -0.000 0.000 0.257 16 W C 1.613 177.998 176.519 -0.224 0.000 1.308 16 W CA 0.214 57.087 57.345 -0.786 0.000 1.529 16 W CB -1.161 27.464 29.460 -1.392 0.000 1.115 16 W HN -0.078 nan 8.180 nan 0.000 0.659 17 K N 1.968 122.049 120.400 -0.532 0.000 2.439 17 K HA -0.142 4.179 4.320 0.000 0.000 0.197 17 K C 2.049 178.600 176.600 -0.080 0.000 1.041 17 K CA 0.704 56.796 56.287 -0.326 0.000 0.970 17 K CB -0.087 32.090 32.500 -0.538 0.000 0.773 17 K HN 0.026 nan 8.250 nan 0.000 0.479 18 K N 0.657 121.073 120.400 0.027 0.000 2.001 18 K HA -0.156 4.164 4.320 0.000 0.000 0.214 18 K C 0.686 177.355 176.600 0.114 0.000 1.050 18 K CA 1.653 58.013 56.287 0.121 0.000 0.934 18 K CB -0.070 32.600 32.500 0.282 0.000 0.718 18 K HN 0.218 nan 8.250 nan 0.000 0.443 19 L N -5.547 115.772 121.223 0.160 0.000 2.469 19 L HA 0.433 4.773 4.340 0.000 0.000 0.256 19 L C -2.379 174.528 176.870 0.060 0.000 1.006 19 L CA -1.950 52.932 54.840 0.070 0.000 0.832 19 L CB 1.742 43.810 42.059 0.014 0.000 1.421 19 L HN -0.182 nan 8.230 nan 0.000 0.410 20 P HA -0.292 nan 4.420 nan 0.000 0.221 20 P C 1.456 178.815 177.300 0.099 0.000 1.160 20 P CA 1.965 65.083 63.100 0.030 0.000 0.933 20 P CB -0.125 31.671 31.700 0.161 0.000 0.793 21 F N -1.514 118.457 119.950 0.036 0.000 2.095 21 F HA -0.267 4.260 4.527 0.000 0.000 0.298 21 F C 2.405 178.327 175.800 0.204 0.000 1.104 21 F CA 1.524 59.586 58.000 0.102 0.000 1.232 21 F CB -0.665 38.289 39.000 -0.075 0.000 0.987 21 F HN -0.155 nan 8.300 nan 0.000 0.475 22 Y N 0.583 121.166 120.300 0.471 0.000 2.181 22 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 22 Y C 2.526 178.559 175.900 0.221 0.000 1.146 22 Y CA 1.216 59.576 58.100 0.434 0.000 1.164 22 Y CB -1.211 37.502 38.460 0.422 0.000 0.982 22 Y HN 0.005 nan 8.280 nan 0.000 0.515 23 R N -0.852 119.766 120.500 0.196 0.000 2.094 23 R HA -0.203 4.137 4.340 0.000 0.000 0.239 23 R C 2.006 178.216 176.300 -0.151 0.000 1.137 23 R CA 2.026 58.090 56.100 -0.060 0.000 0.943 23 R CB -0.872 29.240 30.300 -0.313 0.000 0.850 23 R HN 0.263 nan 8.270 nan 0.000 0.433 24 F N -0.745 119.228 119.950 0.039 0.000 2.451 24 F HA -0.127 4.401 4.527 0.000 0.000 0.299 24 F C 2.169 177.954 175.800 -0.026 0.000 1.101 24 F CA 0.411 58.387 58.000 -0.040 0.000 1.436 24 F CB -0.630 38.306 39.000 -0.105 0.000 1.074 24 F HN 0.090 nan 8.300 nan 0.000 0.553 25 Y N 0.028 120.371 120.300 0.071 0.000 2.184 25 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 25 Y C 2.265 178.186 175.900 0.035 0.000 1.129 25 Y CA 1.431 59.582 58.100 0.084 0.000 1.144 25 Y CB -0.354 38.246 38.460 0.234 0.000 0.995 25 Y HN -0.129 nan 8.280 nan 0.000 0.513 26 M N -0.219 119.191 119.600 -0.317 0.000 2.159 26 M HA -0.172 4.308 4.480 0.000 0.000 0.263 26 M C 2.264 178.335 176.300 -0.382 0.000 1.063 26 M CA 1.354 56.325 55.300 -0.548 0.000 1.110 26 M CB -1.371 30.791 32.600 -0.730 0.000 1.374 26 M HN 0.483 nan 8.290 nan 0.000 0.411 27 L N 0.023 121.120 121.223 -0.210 0.000 2.093 27 L HA -0.141 4.199 4.340 0.000 0.000 0.208 27 L C 2.732 179.566 176.870 -0.060 0.000 1.085 27 L CA 1.589 56.370 54.840 -0.099 0.000 0.755 27 L CB -0.514 41.562 42.059 0.028 0.000 0.904 27 L HN 0.195 nan 8.230 nan 0.000 0.435 28 R N -0.309 120.166 120.500 -0.041 0.000 2.081 28 R HA -0.153 4.187 4.340 0.000 0.000 0.235 28 R C 1.975 178.254 176.300 -0.034 0.000 1.131 28 R CA 1.490 57.593 56.100 0.003 0.000 0.960 28 R CB -0.222 30.115 30.300 0.062 0.000 0.856 28 R HN 0.434 nan 8.270 nan 0.000 0.436 29 E N -0.530 119.563 120.200 -0.179 0.000 2.106 29 E HA -0.087 4.263 4.350 0.000 0.000 0.192 29 E C 1.866 178.394 176.600 -0.119 0.000 0.984 29 E CA 1.184 57.482 56.400 -0.171 0.000 0.806 29 E CB -0.466 29.027 29.700 -0.345 0.000 0.750 29 E HN 0.541 nan 8.360 nan 0.000 0.458 30 G N 0.939 109.652 108.800 -0.145 0.000 2.516 30 G HA2 -0.283 3.678 3.960 0.000 0.000 0.221 30 G HA3 -0.283 3.678 3.960 0.000 0.000 0.221 30 G C 1.581 176.447 174.900 -0.057 0.000 1.107 30 G CA 1.422 46.457 45.100 -0.108 0.000 0.747 30 G HN 0.220 nan 8.290 nan 0.000 0.567 31 T N 1.600 116.130 114.554 -0.040 0.000 2.685 31 T HA -0.195 4.156 4.350 0.000 0.000 0.268 31 T C 2.788 177.459 174.700 -0.049 0.000 1.034 31 T CA 1.718 63.798 62.100 -0.033 0.000 1.149 31 T CB -0.413 68.451 68.868 -0.006 0.000 0.860 31 T HN 0.463 nan 8.240 nan 0.000 0.449 32 A N 0.901 123.692 122.820 -0.049 0.000 1.917 32 A HA -0.127 4.193 4.320 0.000 0.000 0.219 32 A C 2.582 180.166 177.584 -0.000 0.000 1.182 32 A CA 1.902 53.915 52.037 -0.041 0.000 0.633 32 A CB -1.100 17.882 19.000 -0.030 0.000 0.819 32 A HN 0.400 nan 8.150 nan 0.000 0.448 33 V N 0.284 120.207 119.914 0.016 0.000 2.220 33 V HA -0.182 3.938 4.120 0.000 0.000 0.246 33 V C 0.009 176.186 176.094 0.139 0.000 1.049 33 V CA 2.478 64.820 62.300 0.071 0.000 1.003 33 V CB -1.821 30.043 31.823 0.068 0.000 0.634 33 V HN 0.363 nan 8.190 nan 0.000 0.444 34 P HA -0.132 nan 4.420 nan 0.000 0.218 34 P C 1.620 179.004 177.300 0.141 0.000 1.148 34 P CA 1.894 65.062 63.100 0.114 0.000 0.822 34 P CB -0.162 31.540 31.700 0.002 0.000 0.784 35 A N -0.391 122.466 122.820 0.062 0.000 1.933 35 A HA -0.148 4.172 4.320 0.000 0.000 0.218 35 A C 2.231 179.887 177.584 0.120 0.000 1.175 35 A CA 2.109 54.173 52.037 0.045 0.000 0.628 35 A CB -1.706 17.246 19.000 -0.080 0.000 0.814 35 A HN 0.213 nan 8.150 nan 0.000 0.444 36 V N -4.569 115.411 119.914 0.110 0.000 2.535 36 V HA -0.104 4.016 4.120 0.000 0.000 0.246 36 V C 2.132 178.313 176.094 0.144 0.000 1.045 36 V CA 1.182 63.538 62.300 0.093 0.000 1.058 36 V CB -1.119 30.724 31.823 0.034 0.000 0.689 36 V HN 0.686 nan 8.190 nan 0.000 0.461 37 W N 0.982 122.302 121.300 0.033 0.000 2.317 37 W HA -0.247 4.413 4.660 0.000 0.000 0.318 37 W C 2.454 179.012 176.519 0.066 0.000 1.227 37 W CA 2.387 59.750 57.345 0.029 0.000 1.269 37 W CB -0.899 28.584 29.460 0.038 0.000 1.155 37 W HN 0.417 nan 8.180 nan 0.000 0.484 38 F N 1.181 121.319 119.950 0.313 0.000 2.161 38 F HA -0.215 4.312 4.527 0.000 0.000 0.300 38 F C 2.803 178.692 175.800 0.149 0.000 1.089 38 F CA 2.431 60.552 58.000 0.203 0.000 1.282 38 F CB -0.947 38.115 39.000 0.103 0.000 1.010 38 F HN -0.247 nan 8.300 nan 0.000 0.485 39 S N 0.153 115.919 115.700 0.109 0.000 2.383 39 S HA -0.123 4.347 4.470 0.000 0.000 0.227 39 S C 2.145 176.717 174.600 -0.047 0.000 1.026 39 S CA 1.393 59.587 58.200 -0.009 0.000 0.981 39 S CB -0.453 62.780 63.200 0.055 0.000 0.818 39 S HN 0.420 nan 8.310 nan 0.000 0.472 40 I N 1.197 121.745 120.570 -0.037 0.000 2.202 40 I HA -0.159 4.011 4.170 0.000 0.000 0.242 40 I C 2.476 178.536 176.117 -0.095 0.000 1.091 40 I CA 1.268 62.518 61.300 -0.083 0.000 1.368 40 I CB -0.332 37.534 38.000 -0.223 0.000 1.058 40 I HN 0.341 nan 8.210 nan 0.000 0.410 41 E N 0.656 120.799 120.200 -0.095 0.000 2.118 41 E HA -0.240 4.110 4.350 0.000 0.000 0.195 41 E C 2.285 178.897 176.600 0.020 0.000 0.992 41 E CA 1.201 57.594 56.400 -0.011 0.000 0.804 41 E CB -0.153 29.647 29.700 0.166 0.000 0.741 41 E HN 0.475 nan 8.360 nan 0.000 0.458 42 L N 0.520 121.660 121.223 -0.139 0.000 2.131 42 L HA -0.193 4.147 4.340 0.000 0.000 0.210 42 L C 2.285 179.143 176.870 -0.020 0.000 1.092 42 L CA 0.847 55.611 54.840 -0.126 0.000 0.759 42 L CB -0.274 41.655 42.059 -0.216 0.000 0.903 42 L HN 0.186 nan 8.230 nan 0.000 0.435 43 I N -1.486 119.119 120.570 0.057 0.000 2.277 43 I HA -0.250 3.921 4.170 0.000 0.000 0.243 43 I C 2.335 178.559 176.117 0.179 0.000 1.094 43 I CA 1.231 62.621 61.300 0.151 0.000 1.393 43 I CB -0.379 37.709 38.000 0.146 0.000 1.078 43 I HN 0.058 nan 8.210 nan 0.000 0.417 44 F N 1.441 121.317 119.950 -0.123 0.000 2.087 44 F HA -0.250 4.277 4.527 0.000 0.000 0.299 44 F C 2.609 178.168 175.800 -0.402 0.000 1.100 44 F CA 1.429 59.317 58.000 -0.187 0.000 1.226 44 F CB -0.735 38.170 39.000 -0.158 0.000 0.983 44 F HN 0.092 nan 8.300 nan 0.000 0.479 45 G N -0.297 108.176 108.800 -0.545 0.000 2.402 45 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 45 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 45 G C 1.474 176.166 174.900 -0.347 0.000 1.162 45 G CA 0.864 45.214 45.100 -1.250 0.000 0.777 45 G HN 0.270 nan 8.290 nan 0.000 0.539 46 L N -0.571 120.575 121.223 -0.129 0.000 1.994 46 L HA 0.176 4.516 4.340 0.000 0.000 0.208 46 L C 2.506 179.316 176.870 -0.100 0.000 1.071 46 L CA 1.656 56.453 54.840 -0.072 0.000 0.745 46 L CB -0.603 41.435 42.059 -0.036 0.000 0.892 46 L HN 0.176 nan 8.230 nan 0.000 0.431 47 F N -0.340 119.528 119.950 -0.137 0.000 2.293 47 F HA -0.053 4.474 4.527 0.000 0.000 0.300 47 F C 2.408 178.135 175.800 -0.122 0.000 1.086 47 F CA 1.121 59.041 58.000 -0.133 0.000 1.375 47 F CB -0.640 38.259 39.000 -0.167 0.000 1.045 47 F HN 0.204 nan 8.300 nan 0.000 0.516 48 A N -0.624 122.209 122.820 0.022 0.000 1.968 48 A HA -0.097 4.223 4.320 0.000 0.000 0.217 48 A C 2.002 179.645 177.584 0.098 0.000 1.169 48 A CA 1.025 53.083 52.037 0.035 0.000 0.638 48 A CB -0.806 18.199 19.000 0.008 0.000 0.812 48 A HN 0.353 nan 8.150 nan 0.000 0.446 49 L N -0.487 120.780 121.223 0.073 0.000 2.217 49 L HA 0.011 4.351 4.340 0.000 0.000 0.211 49 L C 2.147 178.961 176.870 -0.093 0.000 1.107 49 L CA 1.826 56.669 54.840 0.004 0.000 0.783 49 L CB -0.282 41.707 42.059 -0.117 0.000 0.919 49 L HN 0.332 nan 8.230 nan 0.000 0.442 50 K N -0.651 119.676 120.400 -0.121 0.000 2.097 50 K HA -0.134 4.186 4.320 0.000 0.000 0.205 50 K C 1.725 178.276 176.600 -0.082 0.000 1.050 50 K CA 1.157 57.352 56.287 -0.154 0.000 0.938 50 K CB 0.038 32.372 32.500 -0.276 0.000 0.718 50 K HN 0.408 nan 8.250 nan 0.000 0.442 51 N N -0.143 118.539 118.700 -0.030 0.000 2.084 51 N HA -0.067 4.673 4.740 0.000 0.000 0.190 51 N C 1.037 176.549 175.510 0.003 0.000 1.030 51 N CA 1.464 54.514 53.050 -0.000 0.000 0.849 51 N CB 0.008 38.511 38.487 0.027 0.000 1.012 51 N HN 0.371 nan 8.380 nan 0.000 0.423 52 G N -1.358 107.454 108.800 0.020 0.000 2.356 52 G HA2 0.079 4.039 3.960 0.000 0.000 0.288 52 G HA3 0.079 4.039 3.960 0.000 0.000 0.288 52 G C -2.499 172.448 174.900 0.079 0.000 1.302 52 G CA -0.410 44.703 45.100 0.021 0.000 0.887 52 G HN -0.063 nan 8.290 nan 0.000 0.521 53 P HA 0.176 nan 4.420 nan 0.000 0.236 53 P C 0.983 178.399 177.300 0.192 0.000 1.177 53 P CA 0.946 64.127 63.100 0.135 0.000 0.773 53 P CB 0.515 32.259 31.700 0.072 0.000 0.878 54 E N -0.208 120.075 120.200 0.138 0.000 2.276 54 E HA 0.145 4.495 4.350 0.000 0.000 0.193 54 E C 2.018 178.697 176.600 0.131 0.000 0.983 54 E CA 0.625 57.096 56.400 0.117 0.000 0.861 54 E CB -0.680 29.064 29.700 0.073 0.000 0.817 54 E HN 0.038 nan 8.360 nan 0.000 0.485 55 A N 0.713 123.621 122.820 0.148 0.000 1.970 55 A HA -0.103 4.217 4.320 0.000 0.000 0.216 55 A C 2.016 179.746 177.584 0.243 0.000 1.170 55 A CA 0.845 52.973 52.037 0.151 0.000 0.645 55 A CB -0.976 18.090 19.000 0.111 0.000 0.816 55 A HN 0.593 nan 8.150 nan 0.000 0.447 56 W N 1.029 122.393 121.300 0.107 0.000 2.358 56 W HA -0.174 4.486 4.660 0.000 0.000 0.303 56 W C 2.073 178.721 176.519 0.215 0.000 1.208 56 W CA 1.819 59.273 57.345 0.182 0.000 1.274 56 W CB -0.212 29.316 29.460 0.114 0.000 1.138 56 W HN 0.406 nan 8.180 nan 0.000 0.515 57 A N 1.016 123.935 122.820 0.164 0.000 1.933 57 A HA -0.066 4.254 4.320 0.000 0.000 0.218 57 A C 2.255 179.833 177.584 -0.011 0.000 1.175 57 A CA 2.037 54.093 52.037 0.031 0.000 0.628 57 A CB -1.534 17.526 19.000 0.099 0.000 0.814 57 A HN 0.365 nan 8.150 nan 0.000 0.444 58 G N -1.660 107.177 108.800 0.061 0.000 2.448 58 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 58 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 58 G C 1.421 176.383 174.900 0.104 0.000 1.135 58 G CA 0.910 46.055 45.100 0.075 0.000 0.784 58 G HN 0.547 nan 8.290 nan 0.000 0.543 59 F N 1.160 121.067 119.950 -0.072 0.000 2.128 59 F HA -0.055 4.472 4.527 0.000 0.000 0.295 59 F C 2.567 178.280 175.800 -0.146 0.000 1.100 59 F CA 1.180 59.125 58.000 -0.091 0.000 1.260 59 F CB -0.014 38.889 39.000 -0.163 0.000 1.009 59 F HN -0.014 nan 8.300 nan 0.000 0.476 60 V N 0.745 120.297 119.914 -0.604 0.000 2.407 60 V HA -0.306 3.814 4.120 0.000 0.000 0.248 60 V C 2.028 177.923 176.094 -0.331 0.000 1.055 60 V CA 2.125 64.056 62.300 -0.615 0.000 1.049 60 V CB -0.778 30.740 31.823 -0.509 0.000 0.662 60 V HN 0.357 nan 8.190 nan 0.000 0.455 61 D N -0.428 119.865 120.400 -0.178 0.000 2.133 61 D HA -0.226 4.414 4.640 0.000 0.000 0.195 61 D C 1.910 178.176 176.300 -0.058 0.000 0.997 61 D CA 1.534 55.486 54.000 -0.080 0.000 0.840 61 D CB -0.252 40.545 40.800 -0.005 0.000 0.947 61 D HN 0.495 nan 8.370 nan 0.000 0.452 62 F N 0.883 120.723 119.950 -0.184 0.000 2.171 62 F HA -0.113 4.414 4.527 0.000 0.000 0.300 62 F C 2.157 177.835 175.800 -0.203 0.000 1.090 62 F CA 0.982 58.897 58.000 -0.141 0.000 1.293 62 F CB 0.000 38.964 39.000 -0.060 0.000 1.013 62 F HN -0.094 nan 8.300 nan 0.000 0.486 63 L N -0.402 120.634 121.223 -0.312 0.000 2.313 63 L HA -0.124 4.216 4.340 0.000 0.000 0.214 63 L C 2.122 178.826 176.870 -0.277 0.000 1.119 63 L CA 0.792 55.424 54.840 -0.348 0.000 0.809 63 L CB -0.642 41.175 42.059 -0.403 0.000 0.933 63 L HN 0.200 nan 8.230 nan 0.000 0.449 64 Q N -0.372 119.285 119.800 -0.237 0.000 2.389 64 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 64 Q C 0.741 176.640 176.000 -0.168 0.000 0.944 64 Q CA -0.121 55.578 55.803 -0.173 0.000 0.908 64 Q CB 0.076 28.735 28.738 -0.133 0.000 1.002 64 Q HN 0.355 nan 8.270 nan 0.000 0.493 65 N N 1.496 120.065 118.700 -0.218 0.000 2.411 65 N HA -0.047 4.693 4.740 0.000 0.000 0.261 65 N C -2.017 173.370 175.510 -0.205 0.000 1.248 65 N CA -1.010 51.913 53.050 -0.211 0.000 0.885 65 N CB 1.140 39.451 38.487 -0.292 0.000 1.062 65 N HN -0.117 nan 8.380 nan 0.000 0.471 66 P HA -0.168 nan 4.420 nan 0.000 0.215 66 P C 1.328 178.538 177.300 -0.150 0.000 1.157 66 P CA 1.138 64.161 63.100 -0.128 0.000 0.874 66 P CB 0.225 31.869 31.700 -0.093 0.000 0.790 67 V N -1.489 118.331 119.914 -0.157 0.000 2.626 67 V HA -0.186 3.934 4.120 0.000 0.000 0.252 67 V C 2.204 178.159 176.094 -0.231 0.000 1.067 67 V CA 1.375 63.578 62.300 -0.162 0.000 1.081 67 V CB -1.085 30.665 31.823 -0.122 0.000 0.686 67 V HN 0.011 nan 8.190 nan 0.000 0.468 68 I N -0.279 120.105 120.570 -0.309 0.000 2.406 68 I HA -0.090 4.080 4.170 0.000 0.000 0.249 68 I C 2.273 178.216 176.117 -0.291 0.000 1.122 68 I CA 1.079 62.144 61.300 -0.391 0.000 1.431 68 I CB -0.379 37.224 38.000 -0.662 0.000 1.087 68 I HN 0.075 nan 8.210 nan 0.000 0.424 69 V N 0.634 120.408 119.914 -0.235 0.000 2.287 69 V HA -0.295 3.825 4.120 0.000 0.000 0.248 69 V C 2.409 178.407 176.094 -0.160 0.000 1.053 69 V CA 1.840 64.036 62.300 -0.173 0.000 1.027 69 V CB -0.588 31.151 31.823 -0.140 0.000 0.646 69 V HN 0.309 nan 8.190 nan 0.000 0.447 70 I N -0.313 120.160 120.570 -0.162 0.000 2.091 70 I HA -0.313 3.857 4.170 0.000 0.000 0.239 70 I C 2.390 178.394 176.117 -0.188 0.000 1.061 70 I CA 2.147 63.356 61.300 -0.151 0.000 1.317 70 I CB -0.339 37.580 38.000 -0.135 0.000 1.031 70 I HN 0.240 nan 8.210 nan 0.000 0.401 71 I N 0.880 121.295 120.570 -0.258 0.000 2.264 71 I HA -0.321 3.849 4.170 0.000 0.000 0.248 71 I C 2.047 177.973 176.117 -0.317 0.000 1.111 71 I CA 1.373 62.455 61.300 -0.362 0.000 1.382 71 I CB -0.447 37.200 38.000 -0.588 0.000 1.060 71 I HN 0.335 nan 8.210 nan 0.000 0.418 72 N N 0.558 119.113 118.700 -0.242 0.000 2.244 72 N HA -0.094 4.646 4.740 0.000 0.000 0.183 72 N C 1.834 177.263 175.510 -0.136 0.000 1.016 72 N CA 1.117 54.077 53.050 -0.151 0.000 0.866 72 N CB -0.309 38.126 38.487 -0.086 0.000 0.980 72 N HN 0.326 nan 8.380 nan 0.000 0.430 73 L N 0.308 121.452 121.223 -0.132 0.000 2.072 73 L HA 0.014 4.354 4.340 0.000 0.000 0.205 73 L C 1.918 178.721 176.870 -0.110 0.000 1.079 73 L CA 0.720 55.496 54.840 -0.108 0.000 0.752 73 L CB -0.336 41.668 42.059 -0.092 0.000 0.906 73 L HN 0.096 nan 8.230 nan 0.000 0.436 74 I N -0.419 120.073 120.570 -0.130 0.000 2.361 74 I HA -0.252 3.918 4.170 0.000 0.000 0.251 74 I C 2.401 178.444 176.117 -0.124 0.000 1.133 74 I CA 1.266 62.493 61.300 -0.122 0.000 1.413 74 I CB -0.551 37.364 38.000 -0.143 0.000 1.073 74 I HN 0.277 nan 8.210 nan 0.000 0.424 75 T N 1.107 115.570 114.554 -0.150 0.000 2.737 75 T HA -0.133 4.217 4.350 0.000 0.000 0.265 75 T C 1.874 176.480 174.700 -0.157 0.000 1.038 75 T CA 1.011 63.024 62.100 -0.146 0.000 1.144 75 T CB -0.279 68.501 68.868 -0.147 0.000 0.866 75 T HN 0.141 nan 8.240 nan 0.000 0.434 76 L N 1.642 122.772 121.223 -0.156 0.000 2.046 76 L HA 0.119 4.459 4.340 0.000 0.000 0.208 76 L C 2.651 179.465 176.870 -0.093 0.000 1.077 76 L CA 1.701 56.456 54.840 -0.141 0.000 0.747 76 L CB -1.313 40.676 42.059 -0.116 0.000 0.896 76 L HN 0.240 nan 8.230 nan 0.000 0.432 77 A N -0.548 122.226 122.820 -0.077 0.000 1.892 77 A HA -0.211 4.109 4.320 0.000 0.000 0.218 77 A C 2.447 180.006 177.584 -0.042 0.000 1.188 77 A CA 2.332 54.338 52.037 -0.052 0.000 0.631 77 A CB -1.195 17.776 19.000 -0.049 0.000 0.822 77 A HN 0.562 nan 8.150 nan 0.000 0.447 78 A N -0.334 122.454 122.820 -0.055 0.000 1.841 78 A HA 0.200 4.520 4.320 0.000 0.000 0.214 78 A C 2.566 180.132 177.584 -0.030 0.000 1.195 78 A CA 2.232 54.246 52.037 -0.039 0.000 0.611 78 A CB -1.268 17.702 19.000 -0.049 0.000 0.835 78 A HN 1.210 nan 8.150 nan 0.000 0.443 79 A N -0.472 122.306 122.820 -0.069 0.000 1.986 79 A HA -0.100 4.220 4.320 0.000 0.000 0.220 79 A C 2.184 179.754 177.584 -0.023 0.000 1.171 79 A CA 1.579 53.576 52.037 -0.067 0.000 0.640 79 A CB -0.628 18.281 19.000 -0.152 0.000 0.811 79 A HN 0.494 nan 8.150 nan 0.000 0.451 80 L N -1.370 119.831 121.223 -0.036 0.000 2.046 80 L HA -0.170 4.170 4.340 0.000 0.000 0.208 80 L C 2.557 179.426 176.870 -0.003 0.000 1.077 80 L CA 1.327 56.158 54.840 -0.015 0.000 0.747 80 L CB -0.421 41.643 42.059 0.008 0.000 0.896 80 L HN 0.499 nan 8.230 nan 0.000 0.432 81 L N -0.497 120.732 121.223 0.011 0.000 2.083 81 L HA -0.266 4.074 4.340 0.000 0.000 0.209 81 L C 2.523 179.412 176.870 0.032 0.000 1.083 81 L CA 1.918 56.771 54.840 0.021 0.000 0.752 81 L CB -0.585 41.488 42.059 0.024 0.000 0.899 81 L HN 0.300 nan 8.230 nan 0.000 0.433 82 H N -1.165 117.873 119.070 -0.053 0.000 2.293 82 H HA -0.150 4.406 4.556 0.000 0.000 0.300 82 H C 1.977 177.249 175.328 -0.092 0.000 1.082 82 H CA 2.476 58.497 56.048 -0.044 0.000 1.308 82 H CB -0.511 29.189 29.762 -0.102 0.000 1.375 82 H HN 0.336 nan 8.280 nan 0.000 0.495 83 T N 0.695 115.011 114.554 -0.396 0.000 2.580 83 T HA -0.272 4.078 4.350 0.000 0.000 0.265 83 T C 1.907 176.136 174.700 -0.784 0.000 1.063 83 T CA 2.068 63.688 62.100 -0.799 0.000 1.170 83 T CB -0.446 67.974 68.868 -0.746 0.000 0.863 83 T HN 0.381 nan 8.240 nan 0.000 0.418 84 K N 1.228 121.439 120.400 -0.315 0.000 2.015 84 K HA -0.236 4.085 4.320 0.000 0.000 0.220 84 K C 2.359 178.979 176.600 0.034 0.000 1.055 84 K CA 2.817 59.125 56.287 0.034 0.000 0.951 84 K CB -1.133 31.453 32.500 0.144 0.000 0.725 84 K HN 0.558 nan 8.250 nan 0.000 0.449 85 T N -2.179 112.383 114.554 0.013 0.000 2.701 85 T HA -0.202 4.148 4.350 0.000 0.000 0.263 85 T C 1.834 176.590 174.700 0.093 0.000 1.040 85 T CA 1.137 63.274 62.100 0.063 0.000 1.147 85 T CB -1.156 67.756 68.868 0.074 0.000 0.865 85 T HN 0.503 nan 8.240 nan 0.000 0.426 86 W N 1.103 122.300 121.300 -0.172 0.000 2.290 86 W HA -0.233 4.427 4.660 0.000 0.000 0.318 86 W C 1.608 178.192 176.519 0.109 0.000 1.248 86 W CA 1.272 58.544 57.345 -0.121 0.000 1.263 86 W CB -0.517 28.699 29.460 -0.406 0.000 1.147 86 W HN 0.232 nan 8.180 nan 0.000 0.494 87 F N 0.897 120.849 119.950 0.004 0.000 2.365 87 F HA -0.104 4.423 4.527 0.000 0.000 0.300 87 F C 2.286 178.060 175.800 -0.043 0.000 1.090 87 F CA 1.226 59.188 58.000 -0.064 0.000 1.408 87 F CB -1.063 37.827 39.000 -0.185 0.000 1.060 87 F HN 0.056 nan 8.300 nan 0.000 0.534 88 E N -0.348 119.952 120.200 0.168 0.000 2.170 88 E HA -0.024 4.326 4.350 0.000 0.000 0.191 88 E C 2.046 178.652 176.600 0.009 0.000 0.981 88 E CA 0.583 57.039 56.400 0.094 0.000 0.830 88 E CB -0.048 29.712 29.700 0.101 0.000 0.775 88 E HN 0.348 nan 8.360 nan 0.000 0.470 89 L N 0.037 121.226 121.223 -0.058 0.000 2.513 89 L HA 0.213 4.553 4.340 0.000 0.000 0.222 89 L C 2.337 179.064 176.870 -0.238 0.000 1.096 89 L CA 0.224 54.989 54.840 -0.126 0.000 0.857 89 L CB -0.075 41.905 42.059 -0.132 0.000 1.026 89 L HN 0.072 nan 8.230 nan 0.000 0.469 90 A N 1.416 124.039 122.820 -0.328 0.000 1.898 90 A HA 0.004 4.324 4.320 0.000 0.000 0.214 90 A C -0.009 177.466 177.584 -0.181 0.000 1.183 90 A CA 1.005 52.831 52.037 -0.353 0.000 0.622 90 A CB -1.550 17.193 19.000 -0.430 0.000 0.824 90 A HN 0.255 nan 8.150 nan 0.000 0.444 91 P HA -0.107 nan 4.420 nan 0.000 0.223 91 P C 0.700 177.965 177.300 -0.059 0.000 1.151 91 P CA 0.881 63.932 63.100 -0.081 0.000 0.787 91 P CB -0.123 31.542 31.700 -0.059 0.000 0.788 92 K N -0.133 120.231 120.400 -0.060 0.000 2.555 92 K HA 0.105 4.426 4.320 0.000 0.000 0.193 92 K C 1.607 178.180 176.600 -0.044 0.000 1.032 92 K CA 0.700 56.964 56.287 -0.040 0.000 1.004 92 K CB -0.117 32.366 32.500 -0.028 0.000 0.804 92 K HN 0.096 nan 8.250 nan 0.000 0.496 93 A N 0.758 123.541 122.820 -0.062 0.000 2.348 93 A HA 0.330 4.650 4.320 0.000 0.000 0.224 93 A C 0.658 178.219 177.584 -0.039 0.000 1.227 93 A CA -0.103 51.902 52.037 -0.053 0.000 0.885 93 A CB 0.277 19.235 19.000 -0.071 0.000 0.933 93 A HN 0.172 nan 8.150 nan 0.000 0.506 94 A N 0.168 122.965 122.820 -0.038 0.000 2.312 94 A HA 0.626 4.946 4.320 0.000 0.000 0.328 94 A C -0.202 177.370 177.584 -0.021 0.000 1.158 94 A CA -0.622 51.398 52.037 -0.029 0.000 0.821 94 A CB 0.383 19.363 19.000 -0.033 0.000 1.170 94 A HN 0.347 nan 8.150 nan 0.000 0.490 95 N N 2.376 121.067 118.700 -0.015 0.000 2.746 95 N HA 0.455 5.195 4.740 0.000 0.000 0.250 95 N C -1.558 173.947 175.510 -0.009 0.000 1.146 95 N CA -0.137 52.906 53.050 -0.011 0.000 0.828 95 N CB 0.374 38.855 38.487 -0.009 0.000 1.158 95 N HN 0.602 nan 8.380 nan 0.000 0.519 96 I N 3.120 123.684 120.570 -0.010 0.000 2.530 96 I HA 0.459 4.629 4.170 0.000 0.000 0.297 96 I C -0.465 175.649 176.117 -0.006 0.000 1.011 96 I CA -0.881 60.414 61.300 -0.008 0.000 1.107 96 I CB 2.036 40.030 38.000 -0.010 0.000 1.285 96 I HN 0.270 nan 8.210 nan 0.000 0.436 97 I N 6.620 127.187 120.570 -0.005 0.000 2.410 97 I HA 0.339 4.509 4.170 0.000 0.000 0.286 97 I C -0.360 175.755 176.117 -0.003 0.000 1.009 97 I CA -0.633 60.665 61.300 -0.004 0.000 1.111 97 I CB 1.633 39.631 38.000 -0.003 0.000 1.262 97 I HN 0.108 nan 8.210 nan 0.000 0.443 98 V N 7.570 127.482 119.914 -0.003 0.000 2.398 98 V HA 0.403 4.523 4.120 0.000 0.000 0.286 98 V C 0.707 176.800 176.094 -0.002 0.000 1.026 98 V CA -0.489 61.809 62.300 -0.002 0.000 0.868 98 V CB 1.333 33.155 31.823 -0.002 0.000 0.982 98 V HN 0.827 nan 8.190 nan 0.000 0.443 99 K N 2.786 123.185 120.400 -0.001 0.000 1.902 99 K HA -0.279 4.041 4.320 0.000 0.000 0.144 99 K C 0.355 176.955 176.600 -0.001 0.000 0.912 99 K CA 2.096 58.382 56.287 -0.001 0.000 0.315 99 K CB -0.756 31.743 32.500 -0.001 0.000 0.723 99 K HN 0.763 nan 8.250 nan 0.000 0.785 100 D N 1.156 121.555 120.400 -0.001 0.000 2.407 100 D HA 0.138 4.778 4.640 0.000 0.000 0.208 100 D C -0.275 176.025 176.300 -0.001 0.000 1.083 100 D CA 0.412 54.412 54.000 -0.001 0.000 0.844 100 D CB 0.370 41.169 40.800 -0.001 0.000 0.967 100 D HN 0.225 nan 8.370 nan 0.000 0.506 101 E N 0.785 120.984 120.200 -0.001 0.000 2.222 101 E HA 0.250 4.600 4.350 0.000 0.000 0.272 101 E C -0.177 176.422 176.600 -0.001 0.000 0.982 101 E CA -0.743 55.657 56.400 -0.001 0.000 0.842 101 E CB 2.089 31.789 29.700 -0.000 0.000 1.144 101 E HN -0.150 nan 8.360 nan 0.000 0.397 102 K N 2.843 123.242 120.400 -0.001 0.000 2.297 102 K HA 0.153 4.473 4.320 0.000 0.000 0.286 102 K C 0.012 176.611 176.600 -0.001 0.000 1.053 102 K CA -0.241 56.045 56.287 -0.002 0.000 0.940 102 K CB 0.695 33.194 32.500 -0.002 0.000 1.019 102 K HN 0.503 nan 8.250 nan 0.000 0.475 103 M N 3.688 123.287 119.600 -0.002 0.000 2.250 103 M HA 0.067 4.547 4.480 0.000 0.000 0.337 103 M C 0.338 176.637 176.300 -0.001 0.000 1.161 103 M CA 0.425 55.724 55.300 -0.002 0.000 1.088 103 M CB 0.476 33.073 32.600 -0.004 0.000 1.639 103 M HN 0.847 nan 8.290 nan 0.000 0.447 104 G N 4.138 112.939 108.800 0.002 0.000 2.616 104 G HA2 0.384 4.344 3.960 0.000 0.000 0.268 104 G HA3 0.384 4.344 3.960 0.000 0.000 0.268 104 G C -2.083 172.820 174.900 0.005 0.000 1.213 104 G CA -1.072 44.032 45.100 0.005 0.000 0.926 104 G HN 0.640 nan 8.290 nan 0.000 0.523 105 P HA 0.018 nan 4.420 nan 0.000 0.221 105 P C 1.060 178.373 177.300 0.023 0.000 1.155 105 P CA 0.820 63.927 63.100 0.011 0.000 0.812 105 P CB 0.447 32.158 31.700 0.018 0.000 0.801 106 E N 0.509 120.727 120.200 0.031 0.000 2.085 106 E HA -0.140 4.210 4.350 0.000 0.000 0.194 106 E C -0.529 176.094 176.600 0.038 0.000 0.994 106 E CA 1.846 58.272 56.400 0.043 0.000 0.801 106 E CB -2.081 27.641 29.700 0.037 0.000 0.743 106 E HN 0.359 nan 8.360 nan 0.000 0.453 107 P HA -0.182 nan 4.420 nan 0.000 0.215 107 P C 1.182 178.486 177.300 0.008 0.000 1.157 107 P CA 1.233 64.341 63.100 0.014 0.000 0.874 107 P CB 0.012 31.715 31.700 0.005 0.000 0.790 108 I N -1.429 119.138 120.570 -0.006 0.000 2.163 108 I HA -0.213 3.957 4.170 0.000 0.000 0.240 108 I C 2.331 178.419 176.117 -0.048 0.000 1.081 108 I CA 1.257 62.536 61.300 -0.035 0.000 1.353 108 I CB -0.639 37.331 38.000 -0.051 0.000 1.054 108 I HN -0.153 nan 8.210 nan 0.000 0.407 109 I N 0.659 121.227 120.570 -0.004 0.000 2.185 109 I HA -0.386 3.784 4.170 0.000 0.000 0.246 109 I C 2.629 178.829 176.117 0.137 0.000 1.088 109 I CA 1.564 62.901 61.300 0.062 0.000 1.347 109 I CB -0.519 37.589 38.000 0.180 0.000 1.041 109 I HN 0.232 nan 8.210 nan 0.000 0.415 110 K N 0.399 120.869 120.400 0.117 0.000 2.097 110 K HA -0.142 4.178 4.320 0.000 0.000 0.206 110 K C 2.342 179.003 176.600 0.103 0.000 1.049 110 K CA 1.472 57.839 56.287 0.134 0.000 0.933 110 K CB 0.016 32.563 32.500 0.078 0.000 0.717 110 K HN 0.213 nan 8.250 nan 0.000 0.442 111 S N 1.278 116.995 115.700 0.028 0.000 2.355 111 S HA -0.065 4.405 4.470 0.000 0.000 0.222 111 S C 1.914 176.490 174.600 -0.040 0.000 1.031 111 S CA 0.876 59.074 58.200 -0.004 0.000 0.993 111 S CB -0.128 63.050 63.200 -0.036 0.000 0.859 111 S HN 0.215 nan 8.310 nan 0.000 0.453 112 L N -0.661 120.455 121.223 -0.178 0.000 1.989 112 L HA -0.162 4.178 4.340 0.000 0.000 0.211 112 L C 2.343 179.125 176.870 -0.148 0.000 1.071 112 L CA 1.612 56.168 54.840 -0.474 0.000 0.749 112 L CB -0.596 40.698 42.059 -1.275 0.000 0.890 112 L HN 0.416 nan 8.230 nan 0.000 0.431 113 W N -0.188 121.168 121.300 0.093 0.000 2.342 113 W HA -0.218 4.442 4.660 0.000 0.000 0.297 113 W C 2.677 179.288 176.519 0.152 0.000 1.213 113 W CA 1.096 58.613 57.345 0.286 0.000 1.251 113 W CB -0.177 29.416 29.460 0.222 0.000 1.136 113 W HN 0.156 nan 8.180 nan 0.000 0.526 114 A N -0.531 122.478 122.820 0.314 0.000 1.930 114 A HA -0.160 4.160 4.320 0.000 0.000 0.217 114 A C 1.942 179.613 177.584 0.145 0.000 1.175 114 A CA 1.858 54.009 52.037 0.189 0.000 0.627 114 A CB -1.087 17.982 19.000 0.115 0.000 0.815 114 A HN 0.091 nan 8.150 nan 0.000 0.443 115 V N -0.122 119.858 119.914 0.109 0.000 2.343 115 V HA -0.243 3.877 4.120 0.000 0.000 0.247 115 V C 2.777 178.942 176.094 0.118 0.000 1.051 115 V CA 2.529 64.876 62.300 0.079 0.000 1.036 115 V CB -1.191 30.646 31.823 0.024 0.000 0.654 115 V HN 0.628 nan 8.190 nan 0.000 0.451 116 T N -0.128 114.531 114.554 0.176 0.000 2.684 116 T HA -0.189 4.161 4.350 0.000 0.000 0.267 116 T C 1.943 176.753 174.700 0.184 0.000 1.036 116 T CA 1.746 63.956 62.100 0.183 0.000 1.148 116 T CB -0.324 68.660 68.868 0.194 0.000 0.863 116 T HN 0.271 nan 8.240 nan 0.000 0.436 117 V N 1.232 121.282 119.914 0.228 0.000 2.255 117 V HA -0.184 3.936 4.120 0.000 0.000 0.247 117 V C 2.694 178.858 176.094 0.118 0.000 1.051 117 V CA 1.474 63.879 62.300 0.175 0.000 1.018 117 V CB -0.826 31.099 31.823 0.169 0.000 0.641 117 V HN 0.308 nan 8.190 nan 0.000 0.445 118 V N 0.203 120.178 119.914 0.102 0.000 2.252 118 V HA -0.342 3.778 4.120 0.000 0.000 0.249 118 V C 2.686 178.829 176.094 0.080 0.000 1.056 118 V CA 2.417 64.760 62.300 0.072 0.000 1.022 118 V CB -1.222 30.636 31.823 0.058 0.000 0.641 118 V HN 0.591 nan 8.190 nan 0.000 0.445 119 A N -0.455 122.420 122.820 0.092 0.000 1.858 119 A HA -0.237 4.083 4.320 0.000 0.000 0.216 119 A C 2.389 180.039 177.584 0.109 0.000 1.190 119 A CA 2.550 54.645 52.037 0.097 0.000 0.617 119 A CB -1.223 17.832 19.000 0.091 0.000 0.827 119 A HN 0.508 nan 8.150 nan 0.000 0.443 120 T N 0.432 115.052 114.554 0.110 0.000 2.721 120 T HA -0.199 4.151 4.350 0.000 0.000 0.268 120 T C 1.745 176.518 174.700 0.121 0.000 1.038 120 T CA 1.845 64.013 62.100 0.112 0.000 1.145 120 T CB -0.486 68.451 68.868 0.114 0.000 0.858 120 T HN 0.434 nan 8.240 nan 0.000 0.459 121 I N 0.170 120.806 120.570 0.110 0.000 2.277 121 I HA -0.097 4.073 4.170 0.000 0.000 0.243 121 I C 2.492 178.703 176.117 0.156 0.000 1.094 121 I CA 0.614 61.979 61.300 0.108 0.000 1.393 121 I CB -0.398 37.636 38.000 0.056 0.000 1.078 121 I HN 0.046 nan 8.210 nan 0.000 0.417 122 V N 1.410 121.409 119.914 0.141 0.000 2.317 122 V HA -0.326 3.794 4.120 0.000 0.000 0.251 122 V C 2.304 178.550 176.094 0.254 0.000 1.065 122 V CA 2.124 64.540 62.300 0.193 0.000 1.049 122 V CB -0.458 31.448 31.823 0.138 0.000 0.651 122 V HN 0.334 nan 8.190 nan 0.000 0.450 123 I N -0.896 119.792 120.570 0.196 0.000 2.163 123 I HA -0.236 3.934 4.170 0.000 0.000 0.240 123 I C 2.328 178.572 176.117 0.213 0.000 1.081 123 I CA 1.499 62.910 61.300 0.185 0.000 1.353 123 I CB -0.366 37.721 38.000 0.145 0.000 1.054 123 I HN 0.236 nan 8.210 nan 0.000 0.407 124 L N -0.149 121.210 121.223 0.226 0.000 2.127 124 L HA -0.259 4.081 4.340 0.000 0.000 0.211 124 L C 2.560 179.675 176.870 0.407 0.000 1.089 124 L CA 1.390 56.391 54.840 0.269 0.000 0.757 124 L CB -0.552 41.656 42.059 0.248 0.000 0.899 124 L HN 0.250 nan 8.230 nan 0.000 0.434 125 F N 0.121 120.219 119.950 0.247 0.000 2.084 125 F HA -0.153 4.374 4.527 0.000 0.000 0.296 125 F C 2.216 178.236 175.800 0.367 0.000 1.111 125 F CA 1.584 59.766 58.000 0.304 0.000 1.224 125 F CB -0.448 38.638 39.000 0.143 0.000 0.991 125 F HN -0.254 nan 8.300 nan 0.000 0.471 126 V N 0.805 120.790 119.914 0.119 0.000 2.427 126 V HA -0.231 3.889 4.120 0.000 0.000 0.248 126 V C 2.767 178.873 176.094 0.020 0.000 1.051 126 V CA 1.643 63.985 62.300 0.070 0.000 1.048 126 V CB -1.736 30.227 31.823 0.233 0.000 0.666 126 V HN 0.490 nan 8.190 nan 0.000 0.456 127 A N -0.412 122.455 122.820 0.078 0.000 1.898 127 A HA -0.047 4.273 4.320 0.000 0.000 0.216 127 A C 2.164 179.733 177.584 -0.025 0.000 1.181 127 A CA 1.708 53.769 52.037 0.040 0.000 0.620 127 A CB -0.241 18.812 19.000 0.089 0.000 0.819 127 A HN 0.502 nan 8.150 nan 0.000 0.442 128 L N -3.624 117.589 121.223 -0.017 0.000 2.445 128 L HA 0.124 4.464 4.340 0.000 0.000 0.207 128 L C 2.308 178.940 176.870 -0.397 0.000 1.053 128 L CA 0.585 55.278 54.840 -0.244 0.000 0.841 128 L CB -0.390 41.437 42.059 -0.386 0.000 1.074 128 L HN 0.451 nan 8.230 nan 0.000 0.479 129 Y N -1.445 118.813 120.300 -0.069 0.000 2.382 129 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 129 Y C 1.504 177.309 175.900 -0.158 0.000 1.151 129 Y CA -0.291 57.777 58.100 -0.054 0.000 1.198 129 Y CB -0.066 38.473 38.460 0.133 0.000 1.195 129 Y HN 0.112 nan 8.280 nan 0.000 0.530 130 W N 0.000 120.973 121.300 -0.546 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.042 57.345 -0.505 0.000 1.226 130 W CB 0.000 28.936 29.460 -0.873 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535