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 1v75_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEDDKQLI QHVWEKVLEH QEDFGAEALE RMFIVYPSTK TYFPHFDLHH DATA SEQUENCE DSEQIRHHGK KVVGALGDAV KHIDNLSATL SELSNLHAYN LRVDPVNFKL DATA SEQUENCE LSHCFQVVLG AHLGREYTPQ VQVAYDKFLA AVSAVLAEKY R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 2.557 123.771 121.223 -0.015 0.000 2.418 2 L HA 0.347 4.687 4.340 0.000 0.000 0.274 2 L C 0.472 177.325 176.870 -0.029 0.000 1.135 2 L CA -0.156 54.672 54.840 -0.021 0.000 0.870 2 L CB 0.459 42.506 42.059 -0.020 0.000 1.154 2 L HN 0.866 nan 8.230 nan 0.000 0.462 3 T N -0.964 113.571 114.554 -0.031 0.000 2.824 3 T HA 0.161 4.511 4.350 0.000 0.000 0.277 3 T C 1.017 175.692 174.700 -0.041 0.000 0.975 3 T CA -0.844 61.238 62.100 -0.031 0.000 0.966 3 T CB 1.326 70.179 68.868 -0.026 0.000 1.054 3 T HN 0.462 nan 8.240 nan 0.000 0.533 4 E N 0.501 120.679 120.200 -0.037 0.000 2.106 4 E HA -0.088 4.262 4.350 0.000 0.000 0.192 4 E C 1.740 178.315 176.600 -0.043 0.000 0.984 4 E CA 1.177 57.552 56.400 -0.041 0.000 0.806 4 E CB -0.476 29.204 29.700 -0.033 0.000 0.750 4 E HN 0.700 nan 8.360 nan 0.000 0.458 5 D N 0.935 121.313 120.400 -0.036 0.000 2.117 5 D HA -0.127 4.513 4.640 0.000 0.000 0.197 5 D C 1.456 177.730 176.300 -0.042 0.000 0.987 5 D CA 0.965 54.945 54.000 -0.034 0.000 0.829 5 D CB -0.103 40.681 40.800 -0.028 0.000 0.961 5 D HN 0.095 nan 8.370 nan 0.000 0.460 6 D N 0.376 120.746 120.400 -0.050 0.000 2.097 6 D HA -0.120 4.520 4.640 0.000 0.000 0.195 6 D C 1.899 178.131 176.300 -0.112 0.000 0.989 6 D CA 0.886 54.844 54.000 -0.069 0.000 0.827 6 D CB -0.087 40.674 40.800 -0.065 0.000 0.966 6 D HN 0.251 nan 8.370 nan 0.000 0.456 7 K N 0.488 120.821 120.400 -0.111 0.000 2.057 7 K HA -0.139 4.181 4.320 0.000 0.000 0.207 7 K C 2.292 178.825 176.600 -0.111 0.000 1.049 7 K CA 0.977 57.176 56.287 -0.146 0.000 0.931 7 K CB -0.096 32.334 32.500 -0.117 0.000 0.714 7 K HN 0.251 nan 8.250 nan 0.000 0.440 8 Q N 0.698 120.461 119.800 -0.060 0.000 2.079 8 Q HA -0.092 4.249 4.340 0.000 0.000 0.200 8 Q C 2.254 178.268 176.000 0.022 0.000 0.974 8 Q CA 1.116 56.909 55.803 -0.017 0.000 0.840 8 Q CB -0.158 28.572 28.738 -0.014 0.000 0.898 8 Q HN 0.290 nan 8.270 nan 0.000 0.430 9 L N 0.343 121.568 121.223 0.004 0.000 2.083 9 L HA -0.205 4.135 4.340 0.000 0.000 0.209 9 L C 2.334 179.276 176.870 0.121 0.000 1.083 9 L CA 0.977 55.853 54.840 0.059 0.000 0.752 9 L CB -0.397 41.680 42.059 0.030 0.000 0.899 9 L HN 0.253 nan 8.230 nan 0.000 0.433 10 I N -0.791 119.751 120.570 -0.047 0.000 2.179 10 I HA -0.276 3.894 4.170 0.000 0.000 0.242 10 I C 2.751 178.906 176.117 0.062 0.000 1.088 10 I CA 1.075 62.260 61.300 -0.193 0.000 1.357 10 I CB -0.310 37.312 38.000 -0.629 0.000 1.051 10 I HN 0.342 nan 8.210 nan 0.000 0.409 11 Q N -0.209 119.599 119.800 0.013 0.000 2.096 11 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 11 Q C 2.144 178.246 176.000 0.171 0.000 0.982 11 Q CA 1.962 57.817 55.803 0.086 0.000 0.850 11 Q CB -0.837 27.916 28.738 0.024 0.000 0.901 11 Q HN 0.618 nan 8.270 nan 0.000 0.422 12 H N 0.481 119.608 119.070 0.096 0.000 2.352 12 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 12 H C 1.945 177.350 175.328 0.129 0.000 1.097 12 H CA 1.754 57.858 56.048 0.094 0.000 1.311 12 H CB 0.145 29.954 29.762 0.077 0.000 1.377 12 H HN -0.014 nan 8.280 nan 0.000 0.504 13 V N -0.246 119.840 119.914 0.286 0.000 2.488 13 V HA -0.198 3.922 4.120 0.000 0.000 0.246 13 V C 2.258 178.446 176.094 0.157 0.000 1.046 13 V CA 1.510 63.959 62.300 0.249 0.000 1.053 13 V CB -0.576 31.514 31.823 0.445 0.000 0.679 13 V HN 0.642 nan 8.190 nan 0.000 0.458 14 W N 1.914 123.272 121.300 0.095 0.000 2.402 14 W HA -0.173 4.487 4.660 -0.000 0.000 0.286 14 W C 2.401 178.865 176.519 -0.092 0.000 1.221 14 W CA 1.918 59.274 57.345 0.018 0.000 1.257 14 W CB 0.072 29.545 29.460 0.021 0.000 1.120 14 W HN 0.591 nan 8.180 nan 0.000 0.551 15 E N 0.363 120.549 120.200 -0.023 0.000 2.265 15 E HA -0.214 4.136 4.350 0.000 0.000 0.196 15 E C 1.734 178.184 176.600 -0.251 0.000 0.996 15 E CA 1.098 57.428 56.400 -0.117 0.000 0.832 15 E CB -0.483 29.173 29.700 -0.073 0.000 0.756 15 E HN 0.258 nan 8.360 nan 0.000 0.491 16 K N 0.954 121.174 120.400 -0.299 0.000 2.044 16 K HA -0.029 4.291 4.320 0.000 0.000 0.204 16 K C 2.318 178.558 176.600 -0.601 0.000 1.049 16 K CA 1.207 57.294 56.287 -0.333 0.000 0.945 16 K CB -0.084 32.273 32.500 -0.238 0.000 0.724 16 K HN 0.003 nan 8.250 nan 0.000 0.440 17 V N 2.545 121.906 119.914 -0.921 0.000 2.332 17 V HA -0.244 3.876 4.120 0.000 0.000 0.248 17 V C 2.297 177.763 176.094 -1.046 0.000 1.055 17 V CA 1.633 63.032 62.300 -1.501 0.000 1.038 17 V CB -0.602 30.157 31.823 -1.774 0.000 0.651 17 V HN 0.274 nan 8.190 nan 0.000 0.450 18 L N -0.221 120.516 121.223 -0.810 0.000 2.261 18 L HA -0.201 4.139 4.340 0.000 0.000 0.216 18 L C 2.465 179.164 176.870 -0.285 0.000 1.114 18 L CA 1.441 56.020 54.840 -0.435 0.000 0.777 18 L CB -0.602 41.315 42.059 -0.237 0.000 0.910 18 L HN 0.449 nan 8.230 nan 0.000 0.440 19 E N -1.180 118.840 120.200 -0.300 0.000 2.427 19 E HA -0.101 4.249 4.350 0.000 0.000 0.196 19 E C 0.821 177.335 176.600 -0.143 0.000 1.028 19 E CA 0.822 57.114 56.400 -0.180 0.000 0.864 19 E CB 0.001 29.611 29.700 -0.150 0.000 0.813 19 E HN 0.762 nan 8.360 nan 0.000 0.514 20 H N 0.386 119.333 119.070 -0.204 0.000 2.947 20 H HA 0.285 4.841 4.556 0.000 0.000 0.222 20 H C 0.852 176.136 175.328 -0.072 0.000 1.414 20 H CA -0.346 55.660 56.048 -0.070 0.000 1.224 20 H CB -0.749 29.060 29.762 0.079 0.000 2.100 20 H HN 0.004 nan 8.280 nan 0.000 0.524 21 Q N 0.033 119.752 119.800 -0.135 0.000 2.096 21 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 21 Q C 1.942 177.949 176.000 0.013 0.000 0.993 21 Q CA 2.275 58.020 55.803 -0.096 0.000 0.862 21 Q CB 0.141 28.842 28.738 -0.063 0.000 0.915 21 Q HN 0.884 nan 8.270 nan 0.000 0.416 22 E N 0.437 120.646 120.200 0.014 0.000 2.051 22 E HA -0.216 4.134 4.350 0.000 0.000 0.192 22 E C 1.463 178.095 176.600 0.054 0.000 0.991 22 E CA 1.378 57.797 56.400 0.031 0.000 0.799 22 E CB 0.143 29.852 29.700 0.016 0.000 0.748 22 E HN 0.298 nan 8.360 nan 0.000 0.449 23 D N -0.135 120.305 120.400 0.067 0.000 2.092 23 D HA -0.174 4.466 4.640 0.000 0.000 0.193 23 D C 1.835 178.146 176.300 0.018 0.000 0.994 23 D CA 1.046 55.072 54.000 0.043 0.000 0.828 23 D CB -0.450 40.375 40.800 0.041 0.000 0.963 23 D HN 0.213 nan 8.370 nan 0.000 0.450 24 F N 1.460 121.305 119.950 -0.175 0.000 2.075 24 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 24 F C 2.694 178.441 175.800 -0.088 0.000 1.113 24 F CA 1.386 59.247 58.000 -0.231 0.000 1.218 24 F CB -1.057 37.741 39.000 -0.336 0.000 0.984 24 F HN -0.002 nan 8.300 nan 0.000 0.472 25 G N -0.549 108.375 108.800 0.206 0.000 2.446 25 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 25 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 25 G C 1.887 176.852 174.900 0.110 0.000 1.168 25 G CA 1.054 46.264 45.100 0.184 0.000 0.771 25 G HN 0.489 nan 8.290 nan 0.000 0.551 26 A N 0.441 123.308 122.820 0.077 0.000 1.902 26 A HA -0.014 4.306 4.320 0.000 0.000 0.217 26 A C 2.168 179.775 177.584 0.039 0.000 1.181 26 A CA 1.998 54.074 52.037 0.065 0.000 0.623 26 A CB -0.447 18.577 19.000 0.039 0.000 0.818 26 A HN 0.484 nan 8.150 nan 0.000 0.443 27 E N -0.217 119.984 120.200 0.002 0.000 2.106 27 E HA -0.111 4.239 4.350 0.000 0.000 0.192 27 E C 2.126 178.703 176.600 -0.038 0.000 0.984 27 E CA 0.919 57.305 56.400 -0.025 0.000 0.806 27 E CB -0.209 29.432 29.700 -0.098 0.000 0.750 27 E HN 0.550 nan 8.360 nan 0.000 0.458 28 A N 0.887 123.690 122.820 -0.027 0.000 1.898 28 A HA -0.116 4.204 4.320 0.000 0.000 0.216 28 A C 2.162 179.719 177.584 -0.045 0.000 1.181 28 A CA 0.868 52.906 52.037 0.003 0.000 0.620 28 A CB -0.526 18.575 19.000 0.168 0.000 0.819 28 A HN 0.272 nan 8.150 nan 0.000 0.442 29 L N -0.761 120.411 121.223 -0.084 0.000 2.056 29 L HA -0.181 4.159 4.340 0.000 0.000 0.207 29 L C 2.589 179.173 176.870 -0.477 0.000 1.078 29 L CA 1.554 56.183 54.840 -0.351 0.000 0.749 29 L CB -0.525 41.414 42.059 -0.201 0.000 0.901 29 L HN 0.467 nan 8.230 nan 0.000 0.433 30 E N -0.254 119.897 120.200 -0.081 0.000 2.150 30 E HA -0.180 4.170 4.350 0.000 0.000 0.193 30 E C 2.331 178.960 176.600 0.048 0.000 0.985 30 E CA 0.699 57.160 56.400 0.102 0.000 0.814 30 E CB 0.045 29.850 29.700 0.176 0.000 0.752 30 E HN 0.399 nan 8.360 nan 0.000 0.466 31 R N 0.324 120.816 120.500 -0.013 0.000 2.075 31 R HA -0.063 4.277 4.340 0.000 0.000 0.232 31 R C 2.415 178.730 176.300 0.024 0.000 1.126 31 R CA 1.191 57.288 56.100 -0.005 0.000 0.963 31 R CB -0.219 30.066 30.300 -0.025 0.000 0.858 31 R HN 0.206 nan 8.270 nan 0.000 0.435 32 M N 0.091 119.684 119.600 -0.012 0.000 2.086 32 M HA -0.176 4.304 4.480 0.000 0.000 0.261 32 M C 1.376 177.760 176.300 0.141 0.000 1.067 32 M CA 1.815 57.172 55.300 0.095 0.000 1.116 32 M CB -0.055 32.478 32.600 -0.111 0.000 1.348 32 M HN 0.008 nan 8.290 nan 0.000 0.407 33 F N 0.689 120.706 119.950 0.111 0.000 2.134 33 F HA -0.169 4.357 4.527 -0.000 0.000 0.299 33 F C 2.182 178.011 175.800 0.049 0.000 1.097 33 F CA 1.313 59.360 58.000 0.078 0.000 1.264 33 F CB -0.994 38.021 39.000 0.026 0.000 1.001 33 F HN 0.173 nan 8.300 nan 0.000 0.479 34 I N -1.047 119.642 120.570 0.199 0.000 2.333 34 I HA -0.186 3.984 4.170 0.000 0.000 0.246 34 I C 2.157 178.263 176.117 -0.018 0.000 1.106 34 I CA 0.726 62.073 61.300 0.078 0.000 1.411 34 I CB -0.418 37.608 38.000 0.043 0.000 1.082 34 I HN -0.104 nan 8.210 nan 0.000 0.420 35 V N -0.501 119.349 119.914 -0.106 0.000 2.488 35 V HA -0.183 3.937 4.120 0.000 0.000 0.246 35 V C 0.362 176.137 176.094 -0.532 0.000 1.046 35 V CA 1.314 63.382 62.300 -0.386 0.000 1.053 35 V CB -0.555 30.907 31.823 -0.603 0.000 0.679 35 V HN 0.320 nan 8.190 nan 0.000 0.458 36 Y N 0.679 121.038 120.300 0.098 0.000 2.638 36 Y HA 0.368 4.918 4.550 -0.000 0.000 0.367 36 Y C -1.440 174.547 175.900 0.146 0.000 1.001 36 Y CA -2.898 55.265 58.100 0.106 0.000 1.133 36 Y CB 0.121 38.641 38.460 0.100 0.000 1.199 36 Y HN 0.155 nan 8.280 nan 0.000 0.642 37 P HA -0.276 nan 4.420 nan 0.000 0.219 37 P C 1.756 179.173 177.300 0.195 0.000 1.144 37 P CA 1.659 64.867 63.100 0.180 0.000 0.806 37 P CB 0.499 32.257 31.700 0.097 0.000 0.771 38 S N -0.196 115.626 115.700 0.203 0.000 2.423 38 S HA -0.104 4.366 4.470 0.000 0.000 0.231 38 S C 1.906 176.660 174.600 0.258 0.000 1.014 38 S CA 1.943 60.250 58.200 0.178 0.000 0.965 38 S CB -1.294 61.998 63.200 0.154 0.000 0.785 38 S HN 0.406 nan 8.310 nan 0.000 0.495 39 T N -0.583 114.187 114.554 0.361 0.000 3.007 39 T HA 0.048 4.398 4.350 0.000 0.000 0.270 39 T C 1.546 176.637 174.700 0.652 0.000 1.107 39 T CA 0.803 63.214 62.100 0.518 0.000 1.118 39 T CB -0.404 68.724 68.868 0.433 0.000 0.889 39 T HN 0.442 nan 8.240 nan 0.000 0.506 40 K N 1.369 122.035 120.400 0.442 0.000 2.283 40 K HA -0.059 4.261 4.320 0.000 0.000 0.202 40 K C 2.570 179.271 176.600 0.168 0.000 1.048 40 K CA 1.577 57.978 56.287 0.190 0.000 0.948 40 K CB -0.477 32.008 32.500 -0.024 0.000 0.742 40 K HN 0.678 nan 8.250 nan 0.000 0.458 41 T N -1.940 112.691 114.554 0.130 0.000 3.051 41 T HA -0.126 4.224 4.350 0.000 0.000 0.269 41 T C 1.461 176.093 174.700 -0.113 0.000 1.127 41 T CA 0.763 62.847 62.100 -0.026 0.000 1.107 41 T CB -0.280 68.516 68.868 -0.119 0.000 0.898 41 T HN 0.170 nan 8.240 nan 0.000 0.517 42 Y N 0.049 120.365 120.300 0.027 0.000 2.523 42 Y HA 0.383 4.933 4.550 0.000 0.000 0.279 42 Y C 0.535 176.147 175.900 -0.481 0.000 1.139 42 Y CA -0.422 57.552 58.100 -0.210 0.000 1.296 42 Y CB 0.175 38.479 38.460 -0.260 0.000 1.045 42 Y HN 0.264 nan 8.280 nan 0.000 0.538 43 F N 0.407 120.347 119.950 -0.015 0.000 2.831 43 F HA 0.330 4.857 4.527 0.000 0.000 0.355 43 F C -1.689 174.022 175.800 -0.148 0.000 1.341 43 F CA -2.300 55.529 58.000 -0.285 0.000 1.201 43 F CB 0.406 39.032 39.000 -0.623 0.000 1.058 43 F HN -0.102 nan 8.300 nan 0.000 0.514 44 P HA -0.204 nan 4.420 nan 0.000 0.220 44 P C 1.249 178.679 177.300 0.218 0.000 1.148 44 P CA 1.641 64.825 63.100 0.140 0.000 0.803 44 P CB -0.112 31.641 31.700 0.089 0.000 0.782 45 H N -2.614 116.527 119.070 0.118 0.000 2.548 45 H HA 0.134 4.690 4.556 0.000 0.000 0.268 45 H C 0.300 175.840 175.328 0.353 0.000 0.975 45 H CA -0.375 55.788 56.048 0.192 0.000 1.195 45 H CB -1.048 28.822 29.762 0.180 0.000 1.397 45 H HN 0.025 nan 8.280 nan 0.000 0.572 46 F N 2.520 122.329 119.950 -0.234 0.000 2.384 46 F HA 0.189 4.716 4.527 0.000 0.000 0.338 46 F C 0.645 176.392 175.800 -0.088 0.000 1.103 46 F CA -1.572 56.320 58.000 -0.180 0.000 1.157 46 F CB 1.035 39.914 39.000 -0.201 0.000 1.167 46 F HN 0.012 nan 8.300 nan 0.000 0.529 47 D N 3.671 124.108 120.400 0.060 0.000 2.325 47 D HA 0.131 4.771 4.640 0.000 0.000 0.251 47 D C 0.271 176.605 176.300 0.057 0.000 1.196 47 D CA 0.083 54.130 54.000 0.079 0.000 0.866 47 D CB 0.606 41.450 40.800 0.074 0.000 1.101 47 D HN 0.523 nan 8.370 nan 0.000 0.476 48 L N 3.471 124.676 121.223 -0.031 0.000 2.685 48 L HA 0.145 4.485 4.340 0.000 0.000 0.233 48 L C 0.387 177.203 176.870 -0.090 0.000 1.173 48 L CA -0.403 54.368 54.840 -0.114 0.000 0.961 48 L CB -0.473 41.407 42.059 -0.299 0.000 1.217 48 L HN 0.362 nan 8.230 nan 0.000 0.478 49 H N -1.430 117.649 119.070 0.015 0.000 2.771 49 H HA 0.036 4.592 4.556 0.000 0.000 0.364 49 H C 0.285 175.661 175.328 0.081 0.000 1.133 49 H CA -0.156 55.921 56.048 0.049 0.000 1.423 49 H CB 0.291 30.074 29.762 0.035 0.000 1.425 49 H HN 0.041 nan 8.280 nan 0.000 0.606 50 H N 2.362 121.518 119.070 0.144 0.000 3.140 50 H HA -0.111 4.445 4.556 -0.000 0.000 0.316 50 H C 0.279 175.659 175.328 0.087 0.000 0.986 50 H CA 0.906 57.012 56.048 0.097 0.000 1.397 50 H CB -0.056 29.748 29.762 0.070 0.000 1.377 50 H HN 0.696 nan 8.280 nan 0.000 0.585 51 D N 1.905 122.006 120.400 -0.499 0.000 2.983 51 D HA -0.240 4.400 4.640 0.000 0.000 0.225 51 D C -0.245 175.980 176.300 -0.125 0.000 1.174 51 D CA 1.175 54.956 54.000 -0.365 0.000 0.831 51 D CB -1.262 39.254 40.800 -0.474 0.000 1.104 51 D HN 0.678 nan 8.370 nan 0.000 0.421 52 S N -0.441 115.233 115.700 -0.043 0.000 2.566 52 S HA 0.038 4.508 4.470 0.000 0.000 0.280 52 S C 1.387 175.961 174.600 -0.043 0.000 1.343 52 S CA 0.197 58.383 58.200 -0.022 0.000 1.036 52 S CB 2.070 65.275 63.200 0.008 0.000 0.866 52 S HN 0.303 nan 8.310 nan 0.000 0.526 53 E N 1.302 121.468 120.200 -0.055 0.000 2.085 53 E HA -0.269 4.081 4.350 0.000 0.000 0.194 53 E C 2.007 178.564 176.600 -0.072 0.000 0.994 53 E CA 1.627 57.998 56.400 -0.047 0.000 0.801 53 E CB -0.238 29.429 29.700 -0.056 0.000 0.743 53 E HN 0.855 nan 8.360 nan 0.000 0.453 54 Q N 0.115 119.788 119.800 -0.213 0.000 2.084 54 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 54 Q C 2.359 178.213 176.000 -0.243 0.000 0.978 54 Q CA 1.622 57.133 55.803 -0.487 0.000 0.844 54 Q CB -0.079 28.047 28.738 -1.019 0.000 0.898 54 Q HN 0.423 nan 8.270 nan 0.000 0.426 55 I N 0.224 120.768 120.570 -0.043 0.000 2.252 55 I HA -0.277 3.893 4.170 0.000 0.000 0.245 55 I C 2.374 178.605 176.117 0.191 0.000 1.102 55 I CA 1.130 62.550 61.300 0.201 0.000 1.385 55 I CB -0.205 37.904 38.000 0.181 0.000 1.064 55 I HN 0.165 nan 8.210 nan 0.000 0.414 56 R N -0.411 120.149 120.500 0.099 0.000 2.073 56 R HA -0.203 4.137 4.340 0.000 0.000 0.234 56 R C 2.466 178.841 176.300 0.125 0.000 1.134 56 R CA 1.414 57.565 56.100 0.084 0.000 0.952 56 R CB -0.724 29.598 30.300 0.036 0.000 0.850 56 R HN 0.483 nan 8.270 nan 0.000 0.433 57 H N 0.247 119.351 119.070 0.056 0.000 2.353 57 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 57 H C 1.880 177.308 175.328 0.168 0.000 1.090 57 H CA 2.038 58.136 56.048 0.082 0.000 1.327 57 H CB -0.078 29.712 29.762 0.048 0.000 1.383 57 H HN 0.267 nan 8.280 nan 0.000 0.508 58 H N -0.017 119.249 119.070 0.326 0.000 2.395 58 H HA 0.016 4.572 4.556 0.000 0.000 0.299 58 H C 2.432 177.888 175.328 0.213 0.000 1.070 58 H CA 1.741 58.012 56.048 0.371 0.000 1.356 58 H CB -0.607 29.527 29.762 0.621 0.000 1.401 58 H HN 0.476 nan 8.280 nan 0.000 0.524 59 G N 0.864 109.731 108.800 0.112 0.000 2.440 59 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 59 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 59 G C 1.779 176.682 174.900 0.004 0.000 1.154 59 G CA 0.791 45.916 45.100 0.042 0.000 0.767 59 G HN 0.309 nan 8.290 nan 0.000 0.552 60 K N 0.679 121.068 120.400 -0.018 0.000 2.097 60 K HA -0.041 4.279 4.320 0.000 0.000 0.205 60 K C 2.375 178.942 176.600 -0.055 0.000 1.050 60 K CA 0.802 57.069 56.287 -0.034 0.000 0.938 60 K CB -0.182 32.280 32.500 -0.064 0.000 0.718 60 K HN 0.101 nan 8.250 nan 0.000 0.442 61 K N 0.644 120.971 120.400 -0.122 0.000 2.057 61 K HA -0.057 4.263 4.320 0.000 0.000 0.206 61 K C 2.208 178.778 176.600 -0.049 0.000 1.050 61 K CA 0.800 57.035 56.287 -0.085 0.000 0.935 61 K CB -0.409 32.057 32.500 -0.056 0.000 0.715 61 K HN -0.004 nan 8.250 nan 0.000 0.439 62 V N 1.133 120.976 119.914 -0.119 0.000 2.295 62 V HA -0.196 3.924 4.120 0.000 0.000 0.246 62 V C 2.513 178.644 176.094 0.061 0.000 1.049 62 V CA 1.376 63.646 62.300 -0.049 0.000 1.024 62 V CB -0.439 31.342 31.823 -0.070 0.000 0.648 62 V HN -0.035 nan 8.190 nan 0.000 0.447 63 V N 1.003 120.992 119.914 0.124 0.000 2.392 63 V HA -0.205 3.915 4.120 0.000 0.000 0.249 63 V C 2.627 178.893 176.094 0.286 0.000 1.059 63 V CA 2.175 64.635 62.300 0.266 0.000 1.051 63 V CB -1.431 30.503 31.823 0.185 0.000 0.658 63 V HN 0.626 nan 8.190 nan 0.000 0.455 64 G N -0.382 108.506 108.800 0.146 0.000 2.440 64 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 64 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 64 G C 1.759 176.726 174.900 0.112 0.000 1.154 64 G CA 1.051 46.227 45.100 0.127 0.000 0.767 64 G HN 0.616 nan 8.290 nan 0.000 0.552 65 A N 0.386 123.248 122.820 0.070 0.000 1.930 65 A HA 0.158 4.478 4.320 0.000 0.000 0.217 65 A C 2.426 180.011 177.584 0.003 0.000 1.175 65 A CA 1.115 53.167 52.037 0.024 0.000 0.627 65 A CB -0.335 18.666 19.000 0.003 0.000 0.815 65 A HN 0.355 nan 8.150 nan 0.000 0.443 66 L N -0.813 120.429 121.223 0.031 0.000 2.093 66 L HA -0.096 4.244 4.340 0.000 0.000 0.208 66 L C 2.807 179.569 176.870 -0.180 0.000 1.085 66 L CA 0.964 55.776 54.840 -0.048 0.000 0.755 66 L CB -0.751 41.297 42.059 -0.019 0.000 0.904 66 L HN 0.496 nan 8.230 nan 0.000 0.435 67 G N -0.332 108.492 108.800 0.040 0.000 2.418 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 67 G C 1.162 176.034 174.900 -0.046 0.000 1.158 67 G CA 0.772 45.878 45.100 0.009 0.000 0.771 67 G HN 0.302 nan 8.290 nan 0.000 0.545 68 D N 1.067 121.486 120.400 0.031 0.000 2.144 68 D HA -0.043 4.597 4.640 0.000 0.000 0.199 68 D C 2.802 179.149 176.300 0.079 0.000 0.984 68 D CA 1.139 55.178 54.000 0.064 0.000 0.834 68 D CB -0.296 40.508 40.800 0.008 0.000 0.955 68 D HN 0.325 nan 8.370 nan 0.000 0.465 69 A N 0.792 123.619 122.820 0.011 0.000 1.898 69 A HA -0.112 4.208 4.320 0.000 0.000 0.216 69 A C 2.558 180.189 177.584 0.079 0.000 1.181 69 A CA 0.956 53.026 52.037 0.055 0.000 0.620 69 A CB -0.681 18.337 19.000 0.029 0.000 0.819 69 A HN 0.127 nan 8.150 nan 0.000 0.442 70 V N 0.332 120.166 119.914 -0.133 0.000 2.295 70 V HA -0.250 3.870 4.120 0.000 0.000 0.246 70 V C 3.195 179.158 176.094 -0.218 0.000 1.049 70 V CA 2.691 64.745 62.300 -0.409 0.000 1.024 70 V CB -1.144 30.204 31.823 -0.793 0.000 0.648 70 V HN 0.729 nan 8.190 nan 0.000 0.447 71 K N -0.638 119.691 120.400 -0.119 0.000 2.147 71 K HA -0.183 4.137 4.320 0.000 0.000 0.205 71 K C 1.314 177.748 176.600 -0.277 0.000 1.049 71 K CA 1.882 58.085 56.287 -0.141 0.000 0.936 71 K CB -0.663 nan 32.500 nan 0.000 0.722 71 K HN 0.796 nan 8.250 nan 0.000 0.446 72 H N -1.069 117.961 119.070 -0.067 0.000 2.534 72 H HA 0.434 4.990 4.556 0.000 0.000 0.250 72 H C 0.931 176.233 175.328 -0.044 0.000 1.256 72 H CA -0.646 55.372 56.048 -0.050 0.000 1.000 72 H CB -0.032 29.705 29.762 -0.042 0.000 1.801 72 H HN 0.228 nan 8.280 nan 0.000 0.569 73 I N 0.132 120.714 120.570 0.020 0.000 2.399 73 I HA -0.256 3.914 4.170 0.000 0.000 0.254 73 I C 0.993 177.115 176.117 0.008 0.000 1.146 73 I CA 1.446 62.760 61.300 0.023 0.000 1.412 73 I CB 0.137 38.126 38.000 -0.020 0.000 1.076 73 I HN 0.429 nan 8.210 nan 0.000 0.432 74 D N 0.181 120.579 120.400 -0.003 0.000 2.340 74 D HA -0.050 4.590 4.640 0.000 0.000 0.220 74 D C 0.620 176.922 176.300 0.003 0.000 1.039 74 D CA 0.612 54.608 54.000 -0.008 0.000 0.866 74 D CB -0.129 40.660 40.800 -0.018 0.000 0.913 74 D HN 0.260 nan 8.370 nan 0.000 0.523 75 N N 0.336 119.052 118.700 0.026 0.000 2.622 75 N HA 0.067 4.807 4.740 0.000 0.000 0.304 75 N C 0.766 176.278 175.510 0.002 0.000 1.844 75 N CA -0.056 53.007 53.050 0.022 0.000 0.886 75 N CB 0.147 38.667 38.487 0.055 0.000 1.366 75 N HN -0.204 nan 8.380 nan 0.000 0.491 76 L N -0.083 121.127 121.223 -0.022 0.000 1.970 76 L HA -0.081 4.259 4.340 0.000 0.000 0.212 76 L C 2.160 178.978 176.870 -0.086 0.000 1.071 76 L CA 1.704 56.508 54.840 -0.061 0.000 0.751 76 L CB -0.998 41.006 42.059 -0.091 0.000 0.889 76 L HN 0.260 nan 8.230 nan 0.000 0.432 77 S N -0.520 115.130 115.700 -0.082 0.000 2.380 77 S HA -0.346 4.124 4.470 0.000 0.000 0.229 77 S C 2.096 176.651 174.600 -0.075 0.000 1.050 77 S CA 1.652 59.801 58.200 -0.085 0.000 1.100 77 S CB -0.803 62.357 63.200 -0.067 0.000 0.984 77 S HN 0.562 nan 8.310 nan 0.000 0.434 78 A N 0.987 123.773 122.820 -0.058 0.000 1.877 78 A HA -0.134 4.186 4.320 0.000 0.000 0.216 78 A C 2.366 179.903 177.584 -0.077 0.000 1.186 78 A CA 2.186 54.190 52.037 -0.054 0.000 0.620 78 A CB -1.438 nan 19.000 nan 0.000 0.822 78 A HN 0.518 nan 8.150 nan 0.000 0.443 79 T N 0.194 114.688 114.554 -0.100 0.000 2.759 79 T HA -0.060 4.290 4.350 0.000 0.000 0.269 79 T C 1.384 176.009 174.700 -0.125 0.000 1.042 79 T CA 1.526 63.534 62.100 -0.153 0.000 1.140 79 T CB -0.274 68.482 68.868 -0.188 0.000 0.864 79 T HN 0.366 nan 8.240 nan 0.000 0.455 80 L N 0.725 121.881 121.223 -0.112 0.000 2.667 80 L HA 0.290 4.630 4.340 0.000 0.000 0.232 80 L C 2.385 179.201 176.870 -0.090 0.000 1.138 80 L CA -0.130 54.644 54.840 -0.111 0.000 0.921 80 L CB -0.208 41.757 42.059 -0.157 0.000 1.180 80 L HN 0.180 nan 8.230 nan 0.000 0.487 81 S N 0.899 116.555 115.700 -0.074 0.000 2.372 81 S HA -0.308 4.162 4.470 0.000 0.000 0.227 81 S C 1.892 176.476 174.600 -0.026 0.000 1.044 81 S CA 2.234 60.402 58.200 -0.052 0.000 1.050 81 S CB 0.023 63.202 63.200 -0.034 0.000 0.901 81 S HN 0.564 nan 8.310 nan 0.000 0.447 82 E N -0.085 120.108 120.200 -0.011 0.000 2.077 82 E HA -0.095 4.255 4.350 0.000 0.000 0.193 82 E C 2.108 178.730 176.600 0.037 0.000 0.989 82 E CA 1.270 57.681 56.400 0.018 0.000 0.800 82 E CB -0.159 29.553 29.700 0.019 0.000 0.746 82 E HN 0.555 nan 8.360 nan 0.000 0.452 83 L N 0.506 121.748 121.223 0.032 0.000 2.156 83 L HA -0.130 4.210 4.340 0.000 0.000 0.208 83 L C 2.702 179.639 176.870 0.112 0.000 1.095 83 L CA 1.102 56.006 54.840 0.107 0.000 0.770 83 L CB -0.383 41.710 42.059 0.057 0.000 0.914 83 L HN 0.213 nan 8.230 nan 0.000 0.439 84 S N -0.451 115.225 115.700 -0.041 0.000 2.387 84 S HA -0.127 4.343 4.470 0.000 0.000 0.226 84 S C 1.750 176.240 174.600 -0.184 0.000 1.026 84 S CA 0.950 59.065 58.200 -0.142 0.000 0.972 84 S CB -0.372 62.711 63.200 -0.194 0.000 0.814 84 S HN 0.411 nan 8.310 nan 0.000 0.477 85 N N 1.639 120.279 118.700 -0.100 0.000 2.188 85 N HA 0.014 4.754 4.740 0.000 0.000 0.184 85 N C 1.673 177.177 175.510 -0.009 0.000 1.018 85 N CA 1.141 54.149 53.050 -0.069 0.000 0.858 85 N CB -0.644 37.965 38.487 0.203 0.000 0.989 85 N HN 0.394 nan 8.380 nan 0.000 0.426 86 L N 0.986 122.230 121.223 0.035 0.000 2.005 86 L HA -0.119 4.221 4.340 0.000 0.000 0.207 86 L C 1.834 178.668 176.870 -0.060 0.000 1.072 86 L CA 1.899 56.744 54.840 0.009 0.000 0.744 86 L CB -0.722 41.336 42.059 -0.001 0.000 0.895 86 L HN 0.123 nan 8.230 nan 0.000 0.433 87 H N -0.922 118.139 119.070 -0.015 0.000 2.457 87 H HA 0.071 4.627 4.556 -0.000 0.000 0.294 87 H C 1.956 177.280 175.328 -0.006 0.000 1.064 87 H CA 1.277 57.351 56.048 0.042 0.000 1.330 87 H CB -0.156 29.714 29.762 0.180 0.000 1.395 87 H HN 0.524 nan 8.280 nan 0.000 0.541 88 A N -0.244 122.491 122.820 -0.142 0.000 1.881 88 A HA -0.015 4.305 4.320 0.000 0.000 0.210 88 A C 1.556 179.085 177.584 -0.092 0.000 1.239 88 A CA 0.566 52.365 52.037 -0.396 0.000 0.629 88 A CB -0.548 17.818 19.000 -1.058 0.000 0.906 88 A HN 0.281 nan 8.150 nan 0.000 0.460 89 Y N 0.474 120.776 120.300 0.003 0.000 2.220 89 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 89 Y C 2.454 178.374 175.900 0.033 0.000 1.129 89 Y CA 0.989 59.108 58.100 0.032 0.000 1.161 89 Y CB -0.495 37.969 38.460 0.006 0.000 0.997 89 Y HN 0.430 nan 8.280 nan 0.000 0.522 90 N N 0.269 119.064 118.700 0.158 0.000 2.258 90 N HA -0.041 4.699 4.740 0.000 0.000 0.183 90 N C 1.468 177.001 175.510 0.039 0.000 1.029 90 N CA 0.876 53.971 53.050 0.076 0.000 0.857 90 N CB -0.088 38.419 38.487 0.034 0.000 1.008 90 N HN 0.313 nan 8.380 nan 0.000 0.433 91 L N 0.361 121.595 121.223 0.018 0.000 2.446 91 L HA 0.237 4.577 4.340 0.000 0.000 0.219 91 L C 0.266 177.228 176.870 0.153 0.000 1.116 91 L CA -0.004 54.855 54.840 0.031 0.000 0.844 91 L CB 0.017 42.031 42.059 -0.075 0.000 0.970 91 L HN 0.029 nan 8.230 nan 0.000 0.457 92 R N 0.284 120.898 120.500 0.189 0.000 3.333 92 R HA -0.126 4.214 4.340 0.000 0.000 0.256 92 R C -0.607 175.887 176.300 0.323 0.000 1.010 92 R CA 0.186 56.450 56.100 0.274 0.000 0.680 92 R CB -2.762 27.642 30.300 0.172 0.000 1.102 92 R HN 0.095 nan 8.270 nan 0.000 0.440 93 V N 1.518 121.601 119.914 0.282 0.000 2.521 93 V HA -0.001 4.119 4.120 0.000 0.000 0.286 93 V C 1.250 177.356 176.094 0.019 0.000 1.034 93 V CA -0.281 62.033 62.300 0.024 0.000 1.045 93 V CB 1.161 32.805 31.823 -0.298 0.000 0.974 93 V HN 0.158 nan 8.190 nan 0.000 0.480 94 D N 7.180 127.568 120.400 -0.019 0.000 2.450 94 D HA 0.076 4.716 4.640 0.000 0.000 0.247 94 D C -1.458 174.735 176.300 -0.178 0.000 1.162 94 D CA -1.612 52.350 54.000 -0.064 0.000 0.879 94 D CB 1.866 42.670 40.800 0.006 0.000 1.163 94 D HN 0.237 nan 8.370 nan 0.000 0.472 95 P HA -0.180 nan 4.420 nan 0.000 0.217 95 P C 1.570 178.888 177.300 0.029 0.000 1.151 95 P CA 0.635 63.820 63.100 0.141 0.000 0.849 95 P CB 0.288 32.096 31.700 0.180 0.000 0.787 96 V N 0.134 120.025 119.914 -0.040 0.000 2.380 96 V HA -0.266 3.854 4.120 0.000 0.000 0.251 96 V C 2.028 178.054 176.094 -0.112 0.000 1.063 96 V CA 1.950 64.218 62.300 -0.054 0.000 1.055 96 V CB -1.195 30.596 31.823 -0.053 0.000 0.657 96 V HN 0.207 nan 8.190 nan 0.000 0.455 97 N N -0.288 118.284 118.700 -0.213 0.000 2.309 97 N HA -0.097 4.643 4.740 0.000 0.000 0.182 97 N C 1.596 176.966 175.510 -0.234 0.000 1.018 97 N CA 1.188 54.077 53.050 -0.268 0.000 0.876 97 N CB -0.332 37.933 38.487 -0.370 0.000 0.972 97 N HN 0.444 nan 8.380 nan 0.000 0.434 98 F N 1.713 121.625 119.950 -0.064 0.000 2.186 98 F HA -0.001 4.526 4.527 0.000 0.000 0.299 98 F C 2.196 177.962 175.800 -0.057 0.000 1.090 98 F CA 0.800 58.757 58.000 -0.072 0.000 1.307 98 F CB -0.257 38.694 39.000 -0.083 0.000 1.019 98 F HN -0.034 nan 8.300 nan 0.000 0.489 99 K N 0.104 120.570 120.400 0.109 0.000 2.097 99 K HA -0.080 4.240 4.320 0.000 0.000 0.205 99 K C 2.067 178.675 176.600 0.013 0.000 1.050 99 K CA 1.014 57.333 56.287 0.053 0.000 0.938 99 K CB -0.367 32.139 32.500 0.010 0.000 0.718 99 K HN 0.282 nan 8.250 nan 0.000 0.442 100 L N 0.560 121.726 121.223 -0.096 0.000 2.027 100 L HA -0.184 4.156 4.340 0.000 0.000 0.206 100 L C 2.422 179.291 176.870 -0.002 0.000 1.074 100 L CA 0.637 55.344 54.840 -0.221 0.000 0.745 100 L CB -0.440 41.338 42.059 -0.469 0.000 0.898 100 L HN 0.159 nan 8.230 nan 0.000 0.433 101 L N -0.654 120.587 121.223 0.031 0.000 2.093 101 L HA -0.119 4.221 4.340 0.000 0.000 0.208 101 L C 2.574 179.544 176.870 0.167 0.000 1.085 101 L CA 1.618 56.515 54.840 0.095 0.000 0.755 101 L CB -0.472 41.639 42.059 0.087 0.000 0.904 101 L HN 0.059 nan 8.230 nan 0.000 0.435 102 S N -1.221 114.573 115.700 0.156 0.000 2.356 102 S HA -0.274 4.196 4.470 0.000 0.000 0.223 102 S C 1.950 176.712 174.600 0.270 0.000 1.032 102 S CA 1.491 59.804 58.200 0.189 0.000 1.005 102 S CB -0.592 62.688 63.200 0.134 0.000 0.867 102 S HN 0.757 nan 8.310 nan 0.000 0.449 103 H N 0.596 119.751 119.070 0.142 0.000 2.321 103 H HA -0.059 4.497 4.556 0.000 0.000 0.300 103 H C 2.116 177.544 175.328 0.166 0.000 1.087 103 H CA 1.758 57.895 56.048 0.149 0.000 1.319 103 H CB -0.791 29.035 29.762 0.106 0.000 1.379 103 H HN 0.368 nan 8.280 nan 0.000 0.501 104 C N -0.181 119.149 119.300 0.050 0.000 2.422 104 C HA -0.066 4.394 4.460 0.000 0.000 0.279 104 C C 2.644 177.629 174.990 -0.007 0.000 1.305 104 C CA 0.833 59.837 59.018 -0.025 0.000 1.757 104 C CB -1.605 26.189 27.740 0.089 0.000 1.962 104 C HN 0.622 nan 8.230 nan 0.000 0.499 105 F N 1.544 121.487 119.950 -0.011 0.000 2.146 105 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 105 F C 2.592 178.368 175.800 -0.039 0.000 1.096 105 F CA 1.598 59.612 58.000 0.025 0.000 1.275 105 F CB -0.432 38.640 39.000 0.121 0.000 1.008 105 F HN 0.286 nan 8.300 nan 0.000 0.480 106 Q N -0.489 119.374 119.800 0.105 0.000 2.124 106 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 106 Q C 2.338 178.153 176.000 -0.309 0.000 0.977 106 Q CA 1.755 57.536 55.803 -0.038 0.000 0.850 106 Q CB -0.470 28.377 28.738 0.181 0.000 0.901 106 Q HN 0.339 nan 8.270 nan 0.000 0.429 107 V N 0.394 120.138 119.914 -0.284 0.000 2.295 107 V HA -0.226 3.894 4.120 0.000 0.000 0.246 107 V C 2.328 178.236 176.094 -0.310 0.000 1.049 107 V CA 1.413 63.539 62.300 -0.290 0.000 1.024 107 V CB -0.531 31.129 31.823 -0.271 0.000 0.648 107 V HN 0.158 nan 8.190 nan 0.000 0.447 108 V N -0.502 119.219 119.914 -0.322 0.000 2.287 108 V HA -0.259 3.861 4.120 0.000 0.000 0.248 108 V C 2.407 178.320 176.094 -0.302 0.000 1.053 108 V CA 1.779 63.889 62.300 -0.318 0.000 1.027 108 V CB -0.617 30.942 31.823 -0.440 0.000 0.646 108 V HN 0.375 nan 8.190 nan 0.000 0.447 109 L N 1.016 121.955 121.223 -0.472 0.000 2.017 109 L HA -0.080 4.260 4.340 0.000 0.000 0.208 109 L C 2.579 179.108 176.870 -0.568 0.000 1.073 109 L CA 2.404 56.953 54.840 -0.484 0.000 0.745 109 L CB -1.699 39.958 42.059 -0.669 0.000 0.894 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 G N -1.413 106.897 108.800 -0.817 0.000 2.440 110 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 110 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 110 G C 1.671 176.423 174.900 -0.247 0.000 1.154 110 G CA 0.972 45.737 45.100 -0.558 0.000 0.767 110 G HN 0.542 nan 8.290 nan 0.000 0.552 111 A N 0.083 122.744 122.820 -0.264 0.000 1.902 111 A HA -0.078 4.242 4.320 0.000 0.000 0.217 111 A C 2.164 179.566 177.584 -0.303 0.000 1.181 111 A CA 1.649 53.522 52.037 -0.274 0.000 0.623 111 A CB -0.668 18.121 19.000 -0.352 0.000 0.818 111 A HN 0.497 nan 8.150 nan 0.000 0.443 112 H N -0.884 118.048 119.070 -0.231 0.000 2.470 112 H HA 0.122 4.678 4.556 -0.000 0.000 0.289 112 H C 1.778 177.071 175.328 -0.059 0.000 1.033 112 H CA 1.259 57.210 56.048 -0.162 0.000 1.331 112 H CB 0.071 29.712 29.762 -0.200 0.000 1.414 112 H HN 0.397 nan 8.280 nan 0.000 0.545 113 L N -0.582 120.673 121.223 0.053 0.000 2.416 113 L HA 0.127 4.467 4.340 0.000 0.000 0.216 113 L C 1.644 178.561 176.870 0.079 0.000 1.098 113 L CA 0.439 55.335 54.840 0.094 0.000 0.840 113 L CB -0.009 42.145 42.059 0.159 0.000 0.981 113 L HN 0.336 nan 8.230 nan 0.000 0.462 114 G N 2.049 110.870 108.800 0.035 0.000 2.583 114 G HA2 -0.430 3.530 3.960 0.000 0.000 0.292 114 G HA3 -0.430 3.530 3.960 0.000 0.000 0.292 114 G C 0.831 175.781 174.900 0.082 0.000 1.203 114 G CA 0.644 45.765 45.100 0.036 0.000 0.987 114 G HN 0.512 nan 8.290 nan 0.000 0.554 115 R N 1.184 121.724 120.500 0.066 0.000 2.328 115 R HA 0.149 4.489 4.340 0.000 0.000 0.207 115 R C 1.872 178.225 176.300 0.090 0.000 1.056 115 R CA 1.966 58.109 56.100 0.071 0.000 1.016 115 R CB -0.250 30.078 30.300 0.046 0.000 0.872 115 R HN 0.667 nan 8.270 nan 0.000 0.471 116 E N 0.100 120.368 120.200 0.114 0.000 2.427 116 E HA -0.132 4.218 4.350 0.000 0.000 0.196 116 E C -0.398 176.309 176.600 0.178 0.000 1.028 116 E CA 0.251 56.728 56.400 0.128 0.000 0.864 116 E CB 0.097 29.885 29.700 0.146 0.000 0.813 116 E HN 0.318 nan 8.360 nan 0.000 0.514 117 Y N 2.887 123.221 120.300 0.057 0.000 2.667 117 Y HA 0.013 4.563 4.550 -0.000 0.000 0.340 117 Y C 0.406 176.344 175.900 0.063 0.000 1.303 117 Y CA -0.625 57.514 58.100 0.065 0.000 1.769 117 Y CB -0.715 37.770 38.460 0.042 0.000 1.804 117 Y HN -0.116 nan 8.280 nan 0.000 0.451 118 T N 0.882 115.405 114.554 -0.052 0.000 2.701 118 T HA 0.131 4.481 4.350 0.000 0.000 0.303 118 T C -1.567 173.045 174.700 -0.147 0.000 1.030 118 T CA -1.359 60.705 62.100 -0.061 0.000 1.010 118 T CB 0.903 69.751 68.868 -0.033 0.000 1.007 118 T HN 0.221 nan 8.240 nan 0.000 0.532 119 P HA -0.037 nan 4.420 nan 0.000 0.217 119 P C 1.663 178.915 177.300 -0.080 0.000 1.150 119 P CA 0.937 63.996 63.100 -0.069 0.000 0.832 119 P CB -0.005 31.682 31.700 -0.022 0.000 0.787 120 Q N -0.835 118.927 119.800 -0.063 0.000 2.084 120 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 120 Q C 2.119 178.086 176.000 -0.055 0.000 0.978 120 Q CA 1.285 57.061 55.803 -0.045 0.000 0.844 120 Q CB -1.346 27.373 28.738 -0.031 0.000 0.898 120 Q HN 0.080 nan 8.270 nan 0.000 0.426 121 V N 0.549 120.403 119.914 -0.101 0.000 2.358 121 V HA -0.296 3.824 4.120 0.000 0.000 0.246 121 V C 2.326 178.337 176.094 -0.138 0.000 1.047 121 V CA 2.077 64.330 62.300 -0.079 0.000 1.035 121 V CB -0.584 31.169 31.823 -0.118 0.000 0.658 121 V HN 0.454 nan 8.190 nan 0.000 0.452 122 Q N -0.281 119.267 119.800 -0.420 0.000 2.084 122 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 122 Q C 2.239 178.264 176.000 0.042 0.000 0.978 122 Q CA 2.161 57.800 55.803 -0.275 0.000 0.844 122 Q CB -0.098 28.500 28.738 -0.232 0.000 0.898 122 Q HN 0.505 nan 8.270 nan 0.000 0.426 123 V N 1.085 121.005 119.914 0.010 0.000 2.255 123 V HA -0.316 3.804 4.120 0.000 0.000 0.247 123 V C 2.428 178.564 176.094 0.070 0.000 1.051 123 V CA 1.926 64.253 62.300 0.045 0.000 1.018 123 V CB -1.210 30.622 31.823 0.015 0.000 0.641 123 V HN 0.561 nan 8.190 nan 0.000 0.445 124 A N -1.178 121.671 122.820 0.048 0.000 1.883 124 A HA -0.275 4.045 4.320 0.000 0.000 0.217 124 A C 2.092 179.695 177.584 0.032 0.000 1.186 124 A CA 2.238 54.278 52.037 0.005 0.000 0.624 124 A CB -0.888 18.081 19.000 -0.052 0.000 0.822 124 A HN 0.582 nan 8.150 nan 0.000 0.444 125 Y N -0.375 120.023 120.300 0.163 0.000 2.293 125 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 125 Y C 2.270 178.334 175.900 0.272 0.000 1.137 125 Y CA 1.596 59.874 58.100 0.297 0.000 1.202 125 Y CB -0.346 38.360 38.460 0.410 0.000 0.990 125 Y HN 0.556 nan 8.280 nan 0.000 0.537 126 D N -0.158 120.435 120.400 0.321 0.000 2.097 126 D HA -0.168 4.472 4.640 0.000 0.000 0.195 126 D C 1.916 178.299 176.300 0.139 0.000 0.989 126 D CA 1.579 55.712 54.000 0.222 0.000 0.827 126 D CB 0.043 40.944 40.800 0.167 0.000 0.966 126 D HN 0.133 nan 8.370 nan 0.000 0.456 127 K N -0.722 119.743 120.400 0.110 0.000 2.032 127 K HA -0.158 4.162 4.320 0.000 0.000 0.209 127 K C 2.117 178.751 176.600 0.056 0.000 1.048 127 K CA 1.166 57.489 56.287 0.060 0.000 0.927 127 K CB -0.437 32.089 32.500 0.043 0.000 0.712 127 K HN 0.210 nan 8.250 nan 0.000 0.441 128 F N 2.013 121.918 119.950 -0.074 0.000 2.075 128 F HA -0.171 4.356 4.527 0.000 0.000 0.297 128 F C 1.829 177.573 175.800 -0.093 0.000 1.113 128 F CA 1.404 59.326 58.000 -0.129 0.000 1.218 128 F CB -0.410 38.445 39.000 -0.242 0.000 0.984 128 F HN -0.112 nan 8.300 nan 0.000 0.472 129 L N -0.081 121.036 121.223 -0.177 0.000 2.131 129 L HA -0.165 4.175 4.340 0.000 0.000 0.210 129 L C 2.716 179.447 176.870 -0.230 0.000 1.092 129 L CA 1.046 55.720 54.840 -0.277 0.000 0.759 129 L CB -1.129 40.950 42.059 0.033 0.000 0.903 129 L HN 0.289 nan 8.230 nan 0.000 0.435 130 A N -0.099 122.648 122.820 -0.120 0.000 1.929 130 A HA -0.048 4.272 4.320 0.000 0.000 0.216 130 A C 2.528 180.015 177.584 -0.163 0.000 1.176 130 A CA 1.409 53.388 52.037 -0.097 0.000 0.628 130 A CB -0.497 18.484 19.000 -0.032 0.000 0.816 130 A HN 0.368 nan 8.150 nan 0.000 0.444 131 A N -0.463 122.237 122.820 -0.200 0.000 1.898 131 A HA 0.044 4.364 4.320 0.000 0.000 0.216 131 A C 2.179 179.581 177.584 -0.303 0.000 1.181 131 A CA 1.649 53.560 52.037 -0.209 0.000 0.620 131 A CB -0.836 18.063 19.000 -0.167 0.000 0.819 131 A HN 0.356 nan 8.150 nan 0.000 0.442 132 V N -0.056 119.584 119.914 -0.457 0.000 2.343 132 V HA -0.208 3.912 4.120 0.000 0.000 0.247 132 V C 2.757 178.564 176.094 -0.479 0.000 1.051 132 V CA 2.276 64.273 62.300 -0.505 0.000 1.036 132 V CB -0.801 30.613 31.823 -0.683 0.000 0.654 132 V HN 0.542 nan 8.190 nan 0.000 0.451 133 S N 0.232 115.673 115.700 -0.431 0.000 2.368 133 S HA -0.149 4.321 4.470 0.000 0.000 0.225 133 S C 2.262 176.590 174.600 -0.452 0.000 1.030 133 S CA 1.372 59.274 58.200 -0.497 0.000 0.999 133 S CB -0.495 62.575 63.200 -0.217 0.000 0.844 133 S HN 0.649 nan 8.310 nan 0.000 0.459 134 A N 1.190 123.845 122.820 -0.276 0.000 1.883 134 A HA -0.083 4.237 4.320 0.000 0.000 0.217 134 A C 2.346 179.788 177.584 -0.236 0.000 1.186 134 A CA 1.700 53.621 52.037 -0.193 0.000 0.624 134 A CB -0.973 17.947 19.000 -0.134 0.000 0.822 134 A HN 0.347 nan 8.150 nan 0.000 0.444 135 V N 0.028 119.776 119.914 -0.277 0.000 2.295 135 V HA -0.224 3.896 4.120 0.000 0.000 0.246 135 V C 2.428 178.318 176.094 -0.341 0.000 1.049 135 V CA 1.828 63.970 62.300 -0.264 0.000 1.024 135 V CB -0.712 30.964 31.823 -0.245 0.000 0.648 135 V HN 0.572 nan 8.190 nan 0.000 0.447 136 L N -0.134 120.783 121.223 -0.509 0.000 2.549 136 L HA -0.050 4.290 4.340 0.000 0.000 0.230 136 L C 1.994 178.539 176.870 -0.542 0.000 1.162 136 L CA 1.080 55.545 54.840 -0.626 0.000 0.834 136 L CB -0.402 41.020 42.059 -1.061 0.000 0.947 136 L HN 0.389 nan 8.230 nan 0.000 0.452 137 A N -0.649 121.919 122.820 -0.421 0.000 2.469 137 A HA 0.063 4.383 4.320 0.000 0.000 0.245 137 A C 1.821 179.294 177.584 -0.186 0.000 1.221 137 A CA -0.175 51.748 52.037 -0.191 0.000 0.946 137 A CB 0.001 19.092 19.000 0.152 0.000 1.049 137 A HN 0.464 nan 8.150 nan 0.000 0.529 138 E N 0.599 120.675 120.200 -0.206 0.000 2.265 138 E HA -0.219 4.131 4.350 0.000 0.000 0.196 138 E C 0.988 177.502 176.600 -0.143 0.000 0.996 138 E CA 1.219 57.540 56.400 -0.131 0.000 0.832 138 E CB -0.308 29.318 29.700 -0.123 0.000 0.756 138 E HN 0.279 nan 8.360 nan 0.000 0.491 139 K N 0.171 120.387 120.400 -0.307 0.000 2.442 139 K HA -0.065 4.255 4.320 0.000 0.000 0.198 139 K C 0.843 177.335 176.600 -0.179 0.000 1.042 139 K CA 0.741 56.827 56.287 -0.335 0.000 0.958 139 K CB -0.251 31.788 32.500 -0.768 0.000 0.766 139 K HN 0.299 nan 8.250 nan 0.000 0.474 140 Y N -0.007 120.265 120.300 -0.046 0.000 2.511 140 Y HA 0.174 4.724 4.550 0.000 0.000 0.279 140 Y C 1.516 177.426 175.900 0.017 0.000 1.157 140 Y CA 0.138 58.240 58.100 0.004 0.000 1.300 140 Y CB -0.309 38.160 38.460 0.015 0.000 1.052 140 Y HN -0.009 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.580 120.500 0.133 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.151 56.100 0.085 0.000 0.921 141 R CB 0.000 30.336 30.300 0.061 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535