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 1npf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.870 174.900 -0.050 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 L N 1.160 122.311 121.223 -0.120 0.000 2.360 2 L HA 0.654 4.989 4.340 -0.008 0.000 0.271 2 L C 1.351 178.132 176.870 -0.148 0.000 1.057 2 L CA -0.421 54.202 54.840 -0.360 0.000 0.803 2 L CB 1.624 43.008 42.059 -1.125 0.000 1.207 2 L HN 0.825 nan 8.230 nan 0.000 0.445 3 S N -0.445 115.179 115.700 -0.126 0.000 2.624 3 S HA 0.175 4.641 4.470 -0.008 0.000 0.263 3 S C 0.613 175.273 174.600 0.101 0.000 1.287 3 S CA -0.568 57.638 58.200 0.011 0.000 0.990 3 S CB 0.650 63.844 63.200 -0.010 0.000 0.950 3 S HN 0.612 nan 8.310 nan 0.000 0.561 4 D N 1.489 121.982 120.400 0.156 0.000 2.144 4 D HA -0.037 4.598 4.640 -0.008 0.000 0.199 4 D C 2.073 178.465 176.300 0.154 0.000 0.984 4 D CA 1.626 55.750 54.000 0.206 0.000 0.834 4 D CB -0.963 39.912 40.800 0.126 0.000 0.955 4 D HN 0.791 nan 8.370 nan 0.000 0.465 5 G N 0.967 109.814 108.800 0.078 0.000 2.422 5 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.218 5 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.218 5 G C 1.538 176.457 174.900 0.031 0.000 1.146 5 G CA 0.489 45.619 45.100 0.049 0.000 0.769 5 G HN 0.304 nan 8.290 nan 0.000 0.547 6 E N -0.544 119.640 120.200 -0.026 0.000 2.107 6 E HA -0.096 4.249 4.350 -0.008 0.000 0.191 6 E C 2.181 178.723 176.600 -0.096 0.000 0.982 6 E CA 0.521 56.852 56.400 -0.116 0.000 0.809 6 E CB -0.184 29.367 29.700 -0.247 0.000 0.756 6 E HN 0.705 nan 8.360 nan 0.000 0.459 7 W N 1.648 122.957 121.300 0.015 0.000 2.363 7 W HA -0.174 4.487 4.660 0.001 0.000 0.296 7 W C 2.597 179.124 176.519 0.013 0.000 1.212 7 W CA 0.864 58.216 57.345 0.011 0.000 1.260 7 W CB 0.039 29.502 29.460 0.006 0.000 1.131 7 W HN 0.151 nan 8.180 nan 0.000 0.530 8 Q N 0.054 119.998 119.800 0.240 0.000 2.084 8 Q HA -0.265 4.071 4.340 -0.008 0.000 0.202 8 Q C 2.278 178.351 176.000 0.122 0.000 0.978 8 Q CA 1.395 57.288 55.803 0.151 0.000 0.844 8 Q CB -0.179 28.619 28.738 0.102 0.000 0.898 8 Q HN 0.219 nan 8.270 nan 0.000 0.426 9 Q N -0.368 119.491 119.800 0.097 0.000 2.046 9 Q HA -0.121 4.214 4.340 -0.008 0.000 0.200 9 Q C 2.274 178.344 176.000 0.118 0.000 0.975 9 Q CA 1.384 57.236 55.803 0.082 0.000 0.836 9 Q CB -0.291 28.474 28.738 0.044 0.000 0.896 9 Q HN 0.315 nan 8.270 nan 0.000 0.428 10 V N 1.470 121.462 119.914 0.130 0.000 2.255 10 V HA -0.265 3.850 4.120 -0.008 0.000 0.247 10 V C 2.407 178.627 176.094 0.210 0.000 1.051 10 V CA 1.628 64.030 62.300 0.169 0.000 1.018 10 V CB -0.633 31.306 31.823 0.193 0.000 0.641 10 V HN 0.296 nan 8.190 nan 0.000 0.445 11 L N 0.309 121.654 121.223 0.205 0.000 2.291 11 L HA -0.090 4.245 4.340 -0.008 0.000 0.214 11 L C 2.417 179.388 176.870 0.167 0.000 1.120 11 L CA 1.188 56.139 54.840 0.185 0.000 0.799 11 L CB -0.691 41.444 42.059 0.127 0.000 0.925 11 L HN 0.478 nan 8.230 nan 0.000 0.446 12 N N 0.468 119.244 118.700 0.127 0.000 2.207 12 N HA -0.119 4.616 4.740 -0.008 0.000 0.182 12 N C 1.789 177.333 175.510 0.057 0.000 1.020 12 N CA 1.081 54.179 53.050 0.080 0.000 0.858 12 N CB 0.273 38.798 38.487 0.064 0.000 0.991 12 N HN 0.093 nan 8.380 nan 0.000 0.427 13 V N 0.586 120.553 119.914 0.088 0.000 2.407 13 V HA -0.166 3.949 4.120 -0.008 0.000 0.248 13 V C 2.096 178.177 176.094 -0.023 0.000 1.055 13 V CA 1.214 63.529 62.300 0.024 0.000 1.049 13 V CB -0.710 31.179 31.823 0.110 0.000 0.662 13 V HN 0.497 nan 8.190 nan 0.000 0.455 14 W N 1.136 122.375 121.300 -0.102 0.000 2.421 14 W HA -0.123 4.532 4.660 -0.009 0.000 0.270 14 W C 2.071 178.498 176.519 -0.154 0.000 1.233 14 W CA 1.177 58.445 57.345 -0.129 0.000 1.226 14 W CB -0.261 29.157 29.460 -0.069 0.000 1.121 14 W HN 0.397 nan 8.180 nan 0.000 0.579 15 G N 0.954 109.727 108.800 -0.045 0.000 2.450 15 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.220 15 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.220 15 G C 1.562 176.306 174.900 -0.261 0.000 1.130 15 G CA 0.950 45.981 45.100 -0.115 0.000 0.760 15 G HN 0.254 nan 8.290 nan 0.000 0.557 16 K N -0.172 120.013 120.400 -0.357 0.000 2.057 16 K HA 0.008 4.323 4.320 -0.008 0.000 0.206 16 K C 2.575 178.783 176.600 -0.653 0.000 1.050 16 K CA 1.015 57.032 56.287 -0.451 0.000 0.935 16 K CB -0.199 31.887 32.500 -0.689 0.000 0.715 16 K HN 0.228 nan 8.250 nan 0.000 0.439 17 V N 2.001 121.335 119.914 -0.967 0.000 2.358 17 V HA -0.212 3.904 4.120 -0.008 0.000 0.246 17 V C 1.788 177.358 176.094 -0.872 0.000 1.047 17 V CA 1.741 63.227 62.300 -1.357 0.000 1.035 17 V CB -0.450 30.318 31.823 -1.758 0.000 0.658 17 V HN 0.328 nan 8.190 nan 0.000 0.452 18 E N 0.482 120.282 120.200 -0.668 0.000 2.409 18 E HA -0.080 4.265 4.350 -0.008 0.000 0.198 18 E C 2.150 178.627 176.600 -0.205 0.000 1.024 18 E CA 0.949 57.147 56.400 -0.337 0.000 0.861 18 E CB -0.200 29.389 29.700 -0.184 0.000 0.788 18 E HN 0.626 nan 8.360 nan 0.000 0.521 19 A N 1.312 124.005 122.820 -0.212 0.000 2.067 19 A HA -0.088 4.227 4.320 -0.008 0.000 0.217 19 A C 0.967 178.519 177.584 -0.054 0.000 1.156 19 A CA 0.856 52.834 52.037 -0.099 0.000 0.683 19 A CB 0.387 19.347 19.000 -0.065 0.000 0.808 19 A HN 0.086 nan 8.150 nan 0.000 0.455 20 D N -1.573 118.790 120.400 -0.063 0.000 2.978 20 D HA 0.170 4.805 4.640 -0.008 0.000 0.268 20 D C 0.338 176.667 176.300 0.048 0.000 1.252 20 D CA -0.489 53.533 54.000 0.036 0.000 0.771 20 D CB -0.257 40.618 40.800 0.125 0.000 1.361 20 D HN -0.011 nan 8.370 nan 0.000 0.558 21 I N 1.771 122.302 120.570 -0.064 0.000 2.264 21 I HA -0.085 4.080 4.170 -0.008 0.000 0.248 21 I C 1.971 178.082 176.117 -0.010 0.000 1.111 21 I CA 2.001 63.248 61.300 -0.088 0.000 1.382 21 I CB -0.015 37.940 38.000 -0.075 0.000 1.060 21 I HN 0.340 nan 8.210 nan 0.000 0.418 22 A N 0.023 122.847 122.820 0.006 0.000 1.898 22 A HA -0.015 4.300 4.320 -0.008 0.000 0.216 22 A C 2.432 180.017 177.584 0.001 0.000 1.181 22 A CA 1.519 53.561 52.037 0.009 0.000 0.620 22 A CB -1.674 17.331 19.000 0.008 0.000 0.819 22 A HN 0.485 nan 8.150 nan 0.000 0.442 23 G N -1.174 107.629 108.800 0.005 0.000 2.421 23 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.216 23 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.216 23 G C 1.401 176.242 174.900 -0.098 0.000 1.171 23 G CA 1.321 46.389 45.100 -0.053 0.000 0.775 23 G HN 0.663 nan 8.290 nan 0.000 0.543 24 H N 0.217 119.219 119.070 -0.114 0.000 2.357 24 H HA 0.041 4.593 4.556 -0.008 0.000 0.301 24 H C 2.839 178.101 175.328 -0.110 0.000 1.082 24 H CA 1.360 57.330 56.048 -0.131 0.000 1.342 24 H CB -0.482 29.166 29.762 -0.190 0.000 1.389 24 H HN 0.345 nan 8.280 nan 0.000 0.511 25 G N 0.078 108.896 108.800 0.030 0.000 2.446 25 G HA2 -0.349 3.607 3.960 -0.008 0.000 0.217 25 G HA3 -0.349 3.607 3.960 -0.008 0.000 0.217 25 G C 1.588 176.458 174.900 -0.051 0.000 1.168 25 G CA 0.947 46.044 45.100 -0.006 0.000 0.771 25 G HN 0.467 nan 8.290 nan 0.000 0.551 26 Q N 0.192 119.956 119.800 -0.061 0.000 2.050 26 Q HA -0.144 4.192 4.340 -0.008 0.000 0.202 26 Q C 2.381 178.304 176.000 -0.128 0.000 0.980 26 Q CA 1.751 57.496 55.803 -0.097 0.000 0.840 26 Q CB -0.248 28.445 28.738 -0.076 0.000 0.898 26 Q HN 0.632 nan 8.270 nan 0.000 0.424 27 E N -0.320 119.810 120.200 -0.116 0.000 2.110 27 E HA -0.157 4.188 4.350 -0.008 0.000 0.193 27 E C 2.135 178.675 176.600 -0.101 0.000 0.988 27 E CA 1.287 57.618 56.400 -0.114 0.000 0.804 27 E CB 0.085 29.702 29.700 -0.138 0.000 0.745 27 E HN 0.222 nan 8.360 nan 0.000 0.458 28 V N 1.562 121.423 119.914 -0.089 0.000 2.261 28 V HA -0.268 3.847 4.120 -0.008 0.000 0.246 28 V C 2.332 178.315 176.094 -0.184 0.000 1.047 28 V CA 1.545 63.803 62.300 -0.070 0.000 1.015 28 V CB -0.422 31.389 31.823 -0.020 0.000 0.642 28 V HN 0.274 nan 8.190 nan 0.000 0.446 29 L N -0.805 120.240 121.223 -0.296 0.000 2.046 29 L HA -0.191 4.145 4.340 -0.008 0.000 0.208 29 L C 2.365 178.763 176.870 -0.787 0.000 1.077 29 L CA 1.636 56.069 54.840 -0.679 0.000 0.747 29 L CB -0.500 41.145 42.059 -0.690 0.000 0.896 29 L HN 0.281 nan 8.230 nan 0.000 0.432 30 I N -0.399 119.941 120.570 -0.383 0.000 2.226 30 I HA -0.286 3.880 4.170 -0.008 0.000 0.245 30 I C 2.811 178.834 176.117 -0.155 0.000 1.100 30 I CA 0.923 62.101 61.300 -0.203 0.000 1.374 30 I CB -0.193 37.738 38.000 -0.115 0.000 1.057 30 I HN 0.230 nan 8.210 nan 0.000 0.413 31 R N 1.305 121.720 120.500 -0.141 0.000 2.081 31 R HA -0.187 4.148 4.340 -0.008 0.000 0.235 31 R C 2.108 178.345 176.300 -0.104 0.000 1.131 31 R CA 1.574 57.619 56.100 -0.092 0.000 0.960 31 R CB -0.768 29.527 30.300 -0.009 0.000 0.856 31 R HN 0.251 nan 8.270 nan 0.000 0.436 32 L N -0.376 120.755 121.223 -0.154 0.000 2.017 32 L HA -0.029 4.306 4.340 -0.008 0.000 0.208 32 L C 1.749 178.631 176.870 0.019 0.000 1.073 32 L CA 1.768 56.564 54.840 -0.074 0.000 0.745 32 L CB -0.619 41.318 42.059 -0.203 0.000 0.894 32 L HN 0.127 nan 8.230 nan 0.000 0.432 33 F N -0.115 119.796 119.950 -0.064 0.000 2.146 33 F HA -0.104 4.419 4.527 -0.007 0.000 0.298 33 F C 2.732 178.461 175.800 -0.118 0.000 1.096 33 F CA 1.411 59.354 58.000 -0.095 0.000 1.275 33 F CB -1.990 36.920 39.000 -0.150 0.000 1.008 33 F HN 0.303 nan 8.300 nan 0.000 0.480 34 T N -2.678 111.906 114.554 0.051 0.000 2.857 34 T HA 0.023 4.368 4.350 -0.008 0.000 0.266 34 T C 2.328 176.937 174.700 -0.151 0.000 1.048 34 T CA 1.160 63.232 62.100 -0.046 0.000 1.139 34 T CB -1.036 67.795 68.868 -0.062 0.000 0.874 34 T HN 0.248 nan 8.240 nan 0.000 0.455 35 G N 0.363 109.018 108.800 -0.241 0.000 2.464 35 G HA2 0.009 3.965 3.960 -0.008 0.000 0.217 35 G HA3 0.009 3.965 3.960 -0.008 0.000 0.217 35 G C 0.619 174.977 174.900 -0.902 0.000 1.138 35 G CA 0.082 44.859 45.100 -0.538 0.000 0.793 35 G HN 0.675 nan 8.290 nan 0.000 0.539 36 H N -0.343 118.591 119.070 -0.228 0.000 2.488 36 H HA 0.208 4.759 4.556 -0.008 0.000 0.237 36 H C -2.017 173.239 175.328 -0.120 0.000 1.395 36 H CA -1.385 54.489 56.048 -0.290 0.000 1.491 36 H CB 1.758 31.157 29.762 -0.605 0.000 1.567 36 H HN 0.078 nan 8.280 nan 0.000 0.508 37 P HA -0.265 nan 4.420 nan 0.000 0.218 37 P C 1.862 179.179 177.300 0.028 0.000 1.152 37 P CA 1.543 64.645 63.100 0.004 0.000 0.857 37 P CB 0.401 32.091 31.700 -0.018 0.000 0.787 38 E N -0.219 120.011 120.200 0.049 0.000 2.160 38 E HA -0.216 4.130 4.350 -0.008 0.000 0.195 38 E C 1.553 178.209 176.600 0.093 0.000 0.991 38 E CA 2.255 58.713 56.400 0.098 0.000 0.810 38 E CB -1.716 28.091 29.700 0.179 0.000 0.742 38 E HN 0.341 nan 8.360 nan 0.000 0.466 39 T N -0.052 114.494 114.554 -0.013 0.000 2.788 39 T HA -0.143 4.202 4.350 -0.008 0.000 0.268 39 T C 2.058 176.935 174.700 0.295 0.000 1.044 39 T CA 1.122 63.256 62.100 0.056 0.000 1.139 39 T CB -0.503 68.421 68.868 0.094 0.000 0.867 39 T HN 0.142 nan 8.240 nan 0.000 0.454 40 L N 1.430 122.698 121.223 0.075 0.000 2.079 40 L HA -0.036 4.299 4.340 -0.008 0.000 0.210 40 L C 2.398 179.281 176.870 0.021 0.000 1.081 40 L CA 1.773 56.459 54.840 -0.256 0.000 0.752 40 L CB -0.675 41.134 42.059 -0.416 0.000 0.896 40 L HN 0.125 nan 8.230 nan 0.000 0.433 41 E N -0.190 120.057 120.200 0.079 0.000 2.333 41 E HA -0.160 4.185 4.350 -0.008 0.000 0.198 41 E C 1.867 178.546 176.600 0.132 0.000 1.007 41 E CA 0.536 56.993 56.400 0.095 0.000 0.845 41 E CB -0.190 29.568 29.700 0.096 0.000 0.766 41 E HN 0.481 nan 8.360 nan 0.000 0.507 42 K N -0.097 120.423 120.400 0.200 0.000 2.432 42 K HA 0.032 4.347 4.320 -0.008 0.000 0.196 42 K C 0.134 176.677 176.600 -0.095 0.000 1.038 42 K CA 0.171 56.508 56.287 0.083 0.000 0.986 42 K CB 0.006 32.576 32.500 0.117 0.000 0.782 42 K HN 0.070 nan 8.250 nan 0.000 0.485 43 F N 1.428 121.378 119.950 0.001 0.000 2.308 43 F HA 0.183 4.705 4.527 -0.008 0.000 0.370 43 F C 1.093 176.817 175.800 -0.127 0.000 1.100 43 F CA -0.809 57.141 58.000 -0.084 0.000 1.108 43 F CB 1.110 40.104 39.000 -0.010 0.000 1.293 43 F HN -0.152 nan 8.300 nan 0.000 0.478 44 D N 1.865 122.270 120.400 0.009 0.000 2.310 44 D HA -0.136 4.499 4.640 -0.008 0.000 0.212 44 D C 1.867 178.148 176.300 -0.033 0.000 0.965 44 D CA 1.031 55.027 54.000 -0.007 0.000 0.879 44 D CB 0.235 41.023 40.800 -0.019 0.000 0.921 44 D HN 0.586 nan 8.370 nan 0.000 0.510 45 K N -0.681 119.629 120.400 -0.150 0.000 2.444 45 K HA 0.031 4.346 4.320 -0.008 0.000 0.193 45 K C 0.560 176.984 176.600 -0.294 0.000 1.024 45 K CA 0.367 56.504 56.287 -0.251 0.000 1.077 45 K CB 0.172 32.401 32.500 -0.451 0.000 0.833 45 K HN -0.043 nan 8.250 nan 0.000 0.517 46 F N 1.679 121.585 119.950 -0.073 0.000 2.798 46 F HA 0.243 4.766 4.527 -0.008 0.000 0.328 46 F C 1.314 176.824 175.800 -0.483 0.000 1.098 46 F CA -0.954 56.814 58.000 -0.387 0.000 1.172 46 F CB 0.694 39.391 39.000 -0.506 0.000 1.072 46 F HN -0.010 nan 8.300 nan 0.000 0.555 47 K N 0.401 120.742 120.400 -0.098 0.000 2.362 47 K HA -0.186 4.130 4.320 -0.008 0.000 0.200 47 K C 1.388 177.936 176.600 -0.087 0.000 1.046 47 K CA 2.038 58.271 56.287 -0.089 0.000 0.952 47 K CB -0.830 31.666 32.500 -0.007 0.000 0.753 47 K HN 0.452 nan 8.250 nan 0.000 0.466 48 H N 0.440 119.517 119.070 0.013 0.000 2.524 48 H HA 0.155 4.706 4.556 -0.007 0.000 0.282 48 H C 0.356 175.689 175.328 0.008 0.000 1.016 48 H CA 0.004 56.059 56.048 0.011 0.000 1.270 48 H CB -0.351 29.422 29.762 0.019 0.000 1.394 48 H HN 0.030 nan 8.280 nan 0.000 0.568 49 L N 2.118 123.074 121.223 -0.445 0.000 2.515 49 L HA 0.072 4.407 4.340 -0.008 0.000 0.281 49 L C 0.694 177.494 176.870 -0.117 0.000 1.131 49 L CA -0.296 54.399 54.840 -0.241 0.000 0.905 49 L CB 0.653 42.517 42.059 -0.326 0.000 1.246 49 L HN 0.264 nan 8.230 nan 0.000 0.463 50 K N 1.030 121.409 120.400 -0.036 0.000 2.128 50 K HA 0.077 4.393 4.320 -0.008 0.000 0.202 50 K C 1.012 177.595 176.600 -0.029 0.000 1.050 50 K CA 0.653 56.925 56.287 -0.026 0.000 0.966 50 K CB 0.032 32.532 32.500 0.001 0.000 0.759 50 K HN 0.673 nan 8.250 nan 0.000 0.454 51 T N -2.301 112.240 114.554 -0.021 0.000 2.940 51 T HA 0.282 4.628 4.350 -0.008 0.000 0.288 51 T C 1.008 175.694 174.700 -0.024 0.000 1.045 51 T CA -0.805 61.283 62.100 -0.020 0.000 1.018 51 T CB 2.510 71.372 68.868 -0.010 0.000 1.151 51 T HN 0.079 nan 8.240 nan 0.000 0.529 52 E N 0.024 120.211 120.200 -0.022 0.000 2.208 52 E HA -0.024 4.322 4.350 -0.008 0.000 0.193 52 E C 2.173 178.761 176.600 -0.021 0.000 0.988 52 E CA 0.889 57.275 56.400 -0.023 0.000 0.828 52 E CB -0.423 29.261 29.700 -0.026 0.000 0.763 52 E HN 0.757 nan 8.360 nan 0.000 0.478 53 A N 1.380 124.191 122.820 -0.014 0.000 1.877 53 A HA -0.227 4.088 4.320 -0.008 0.000 0.216 53 A C 1.887 179.470 177.584 -0.001 0.000 1.186 53 A CA 1.647 53.679 52.037 -0.009 0.000 0.620 53 A CB -0.482 18.515 19.000 -0.005 0.000 0.822 53 A HN 0.313 nan 8.150 nan 0.000 0.443 54 E N -0.612 119.591 120.200 0.006 0.000 2.153 54 E HA -0.169 4.176 4.350 -0.008 0.000 0.194 54 E C 2.067 178.677 176.600 0.016 0.000 0.988 54 E CA 1.289 57.705 56.400 0.027 0.000 0.811 54 E CB -0.291 29.435 29.700 0.043 0.000 0.746 54 E HN 0.669 nan 8.360 nan 0.000 0.466 55 M N 0.616 120.205 119.600 -0.018 0.000 2.077 55 M HA -0.153 4.322 4.480 -0.008 0.000 0.261 55 M C 2.375 178.651 176.300 -0.040 0.000 1.070 55 M CA 1.287 56.559 55.300 -0.045 0.000 1.125 55 M CB -0.168 32.407 32.600 -0.041 0.000 1.339 55 M HN -0.128 nan 8.290 nan 0.000 0.409 56 K N 0.913 121.295 120.400 -0.031 0.000 2.209 56 K HA -0.044 4.271 4.320 -0.008 0.000 0.204 56 K C 1.447 178.039 176.600 -0.014 0.000 1.048 56 K CA 1.566 57.834 56.287 -0.031 0.000 0.940 56 K CB -0.209 32.273 32.500 -0.030 0.000 0.729 56 K HN 0.289 nan 8.250 nan 0.000 0.451 57 A N -0.337 122.484 122.820 0.002 0.000 2.275 57 A HA 0.149 4.464 4.320 -0.008 0.000 0.212 57 A C 0.649 178.256 177.584 0.039 0.000 1.201 57 A CA 0.156 52.204 52.037 0.017 0.000 0.843 57 A CB -0.126 18.887 19.000 0.021 0.000 0.873 57 A HN 0.220 nan 8.150 nan 0.000 0.492 58 S N 0.546 116.273 115.700 0.045 0.000 2.416 58 S HA 0.204 4.669 4.470 -0.008 0.000 0.287 58 S C 0.766 175.415 174.600 0.081 0.000 1.139 58 S CA -0.490 57.764 58.200 0.090 0.000 1.058 58 S CB 0.267 63.535 63.200 0.114 0.000 0.967 58 S HN 0.390 nan 8.310 nan 0.000 0.495 59 E N 3.676 123.931 120.200 0.092 0.000 2.208 59 E HA -0.099 4.247 4.350 -0.008 0.000 0.193 59 E C 1.137 177.815 176.600 0.130 0.000 0.988 59 E CA 0.826 57.277 56.400 0.085 0.000 0.828 59 E CB -0.105 29.636 29.700 0.069 0.000 0.763 59 E HN 0.824 nan 8.360 nan 0.000 0.478 60 D N 0.548 121.064 120.400 0.193 0.000 2.183 60 D HA -0.079 4.556 4.640 -0.008 0.000 0.203 60 D C 2.055 178.597 176.300 0.402 0.000 0.969 60 D CA 0.325 54.494 54.000 0.282 0.000 0.842 60 D CB 0.058 41.044 40.800 0.310 0.000 0.957 60 D HN 0.100 nan 8.370 nan 0.000 0.484 61 L N 0.313 121.710 121.223 0.290 0.000 2.056 61 L HA -0.126 4.209 4.340 -0.008 0.000 0.207 61 L C 2.244 179.142 176.870 0.046 0.000 1.078 61 L CA 1.392 56.210 54.840 -0.036 0.000 0.749 61 L CB -0.309 41.540 42.059 -0.350 0.000 0.901 61 L HN -0.042 nan 8.230 nan 0.000 0.433 62 K N 0.195 120.628 120.400 0.054 0.000 2.097 62 K HA -0.271 4.045 4.320 -0.008 0.000 0.206 62 K C 2.258 178.911 176.600 0.087 0.000 1.049 62 K CA 1.683 57.995 56.287 0.042 0.000 0.933 62 K CB -0.108 32.409 32.500 0.030 0.000 0.717 62 K HN 0.274 nan 8.250 nan 0.000 0.442 63 K N -0.262 120.222 120.400 0.140 0.000 2.026 63 K HA -0.245 4.071 4.320 -0.008 0.000 0.208 63 K C 2.139 178.851 176.600 0.187 0.000 1.048 63 K CA 1.909 58.286 56.287 0.150 0.000 0.929 63 K CB -0.251 32.350 32.500 0.169 0.000 0.713 63 K HN 0.276 nan 8.250 nan 0.000 0.439 64 H N -0.451 118.742 119.070 0.205 0.000 2.389 64 H HA 0.019 4.570 4.556 -0.008 0.000 0.299 64 H C 1.812 177.243 175.328 0.171 0.000 1.081 64 H CA 1.904 58.099 56.048 0.245 0.000 1.345 64 H CB -0.390 29.638 29.762 0.444 0.000 1.393 64 H HN 0.390 nan 8.280 nan 0.000 0.520 65 G N -1.165 107.701 108.800 0.110 0.000 2.442 65 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.219 65 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.219 65 G C 1.745 176.644 174.900 -0.001 0.000 1.141 65 G CA 1.328 46.441 45.100 0.023 0.000 0.763 65 G HN 0.442 nan 8.290 nan 0.000 0.554 66 T N 0.612 115.175 114.554 0.014 0.000 2.777 66 T HA -0.075 4.270 4.350 -0.008 0.000 0.266 66 T C 2.565 177.267 174.700 0.004 0.000 1.040 66 T CA 1.091 63.200 62.100 0.015 0.000 1.141 66 T CB -0.195 68.691 68.868 0.029 0.000 0.868 66 T HN 0.066 nan 8.240 nan 0.000 0.444 67 V N 1.298 121.192 119.914 -0.034 0.000 2.295 67 V HA -0.156 3.959 4.120 -0.008 0.000 0.246 67 V C 2.648 178.707 176.094 -0.058 0.000 1.049 67 V CA 1.380 63.650 62.300 -0.050 0.000 1.024 67 V CB -0.684 31.081 31.823 -0.097 0.000 0.648 67 V HN 0.311 nan 8.190 nan 0.000 0.447 68 V N -0.267 119.568 119.914 -0.131 0.000 2.261 68 V HA -0.253 3.863 4.120 -0.008 0.000 0.246 68 V C 2.263 178.390 176.094 0.054 0.000 1.047 68 V CA 2.030 64.314 62.300 -0.027 0.000 1.015 68 V CB -0.531 31.293 31.823 0.000 0.000 0.642 68 V HN 0.439 nan 8.190 nan 0.000 0.446 69 L N -0.501 120.770 121.223 0.080 0.000 2.217 69 L HA -0.116 4.220 4.340 -0.008 0.000 0.211 69 L C 2.549 179.571 176.870 0.253 0.000 1.107 69 L CA 1.471 56.428 54.840 0.196 0.000 0.783 69 L CB -0.853 41.284 42.059 0.130 0.000 0.919 69 L HN 0.375 nan 8.230 nan 0.000 0.442 70 T N -0.017 114.620 114.554 0.137 0.000 2.821 70 T HA -0.094 4.252 4.350 -0.008 0.000 0.267 70 T C 2.038 176.785 174.700 0.078 0.000 1.046 70 T CA 1.219 63.395 62.100 0.127 0.000 1.139 70 T CB -0.035 68.878 68.868 0.075 0.000 0.871 70 T HN 0.431 nan 8.240 nan 0.000 0.454 71 A N 1.355 124.205 122.820 0.050 0.000 1.873 71 A HA 0.013 4.328 4.320 -0.008 0.000 0.215 71 A C 2.213 179.762 177.584 -0.059 0.000 1.186 71 A CA 1.205 53.252 52.037 0.017 0.000 0.616 71 A CB -0.833 18.195 19.000 0.046 0.000 0.823 71 A HN 0.405 nan 8.150 nan 0.000 0.442 72 L N 0.227 121.391 121.223 -0.098 0.000 2.046 72 L HA -0.026 4.310 4.340 -0.008 0.000 0.208 72 L C 2.364 178.945 176.870 -0.482 0.000 1.077 72 L CA 2.302 56.949 54.840 -0.323 0.000 0.747 72 L CB -1.031 40.853 42.059 -0.292 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.152 107.429 108.800 -0.364 0.000 2.418 73 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.217 73 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.217 73 G C 1.526 176.201 174.900 -0.374 0.000 1.158 73 G CA 0.546 45.264 45.100 -0.637 0.000 0.771 73 G HN 0.588 nan 8.290 nan 0.000 0.545 74 G N 0.977 109.678 108.800 -0.165 0.000 2.422 74 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.218 74 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.218 74 G C 1.760 176.582 174.900 -0.130 0.000 1.146 74 G CA 0.790 45.825 45.100 -0.108 0.000 0.769 74 G HN 0.449 nan 8.290 nan 0.000 0.547 75 I N 0.282 120.762 120.570 -0.150 0.000 2.202 75 I HA -0.111 4.054 4.170 -0.008 0.000 0.242 75 I C 2.692 178.748 176.117 -0.102 0.000 1.091 75 I CA 0.671 61.919 61.300 -0.086 0.000 1.368 75 I CB -0.221 37.707 38.000 -0.120 0.000 1.058 75 I HN 0.125 nan 8.210 nan 0.000 0.410 76 L N 0.516 121.581 121.223 -0.263 0.000 2.083 76 L HA -0.212 4.123 4.340 -0.008 0.000 0.209 76 L C 2.336 179.046 176.870 -0.267 0.000 1.083 76 L CA 1.457 56.155 54.840 -0.236 0.000 0.752 76 L CB -0.554 41.216 42.059 -0.482 0.000 0.899 76 L HN 0.188 nan 8.230 nan 0.000 0.433 77 K N -0.275 119.960 120.400 -0.274 0.000 2.442 77 K HA -0.091 4.224 4.320 -0.008 0.000 0.198 77 K C 1.641 178.084 176.600 -0.261 0.000 1.042 77 K CA 0.505 56.653 56.287 -0.231 0.000 0.958 77 K CB 0.099 32.502 32.500 -0.162 0.000 0.766 77 K HN 0.100 nan 8.250 nan 0.000 0.474 78 K N 0.901 121.153 120.400 -0.246 0.000 2.459 78 K HA 0.029 4.345 4.320 -0.008 0.000 0.193 78 K C -0.100 176.261 176.600 -0.399 0.000 1.030 78 K CA 0.278 56.428 56.287 -0.228 0.000 1.026 78 K CB 0.168 32.621 32.500 -0.078 0.000 0.809 78 K HN 0.079 nan 8.250 nan 0.000 0.504 79 K N 0.325 120.263 120.400 -0.770 0.000 3.278 79 K HA -0.270 4.046 4.320 -0.008 0.000 0.270 79 K C 0.729 176.781 176.600 -0.913 0.000 0.955 79 K CA 0.339 55.587 56.287 -1.732 0.000 0.723 79 K CB -1.884 29.653 32.500 -1.605 0.000 1.382 79 K HN 0.521 nan 8.250 nan 0.000 0.461 80 G N -0.101 108.418 108.800 -0.468 0.000 2.317 80 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.227 80 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.227 80 G C -0.063 174.418 174.900 -0.698 0.000 1.042 80 G CA 0.289 45.151 45.100 -0.395 0.000 0.623 80 G HN 0.551 nan 8.290 nan 0.000 0.509 81 H N 1.669 120.488 119.070 -0.419 0.000 2.768 81 H HA 0.443 4.994 4.556 -0.009 0.000 0.219 81 H C 1.325 176.553 175.328 -0.166 0.000 1.898 81 H CA 0.565 56.455 56.048 -0.263 0.000 1.313 81 H CB -0.816 28.837 29.762 -0.181 0.000 1.701 81 H HN 0.809 nan 8.280 nan 0.000 0.534 82 H N -1.027 118.059 119.070 0.026 0.000 2.486 82 H HA 0.139 4.690 4.556 -0.008 0.000 0.284 82 H C 1.197 176.541 175.328 0.028 0.000 1.103 82 H CA -0.060 56.002 56.048 0.024 0.000 1.089 82 H CB 0.646 30.429 29.762 0.034 0.000 1.603 82 H HN 0.314 nan 8.280 nan 0.000 0.557 83 E N 2.763 123.092 120.200 0.216 0.000 2.065 83 E HA -0.221 4.125 4.350 -0.008 0.000 0.201 83 E C 2.338 178.998 176.600 0.100 0.000 1.016 83 E CA 2.253 58.743 56.400 0.150 0.000 0.818 83 E CB -0.324 29.422 29.700 0.077 0.000 0.749 83 E HN 0.543 nan 8.360 nan 0.000 0.453 84 A N 0.009 122.877 122.820 0.081 0.000 1.930 84 A HA -0.159 4.156 4.320 -0.008 0.000 0.217 84 A C 2.054 179.673 177.584 0.057 0.000 1.175 84 A CA 1.818 53.889 52.037 0.057 0.000 0.627 84 A CB -0.569 18.457 19.000 0.043 0.000 0.815 84 A HN 0.301 nan 8.150 nan 0.000 0.443 85 E N -0.563 119.681 120.200 0.073 0.000 2.112 85 E HA -0.000 4.345 4.350 -0.008 0.000 0.190 85 E C 1.884 178.515 176.600 0.051 0.000 0.979 85 E CA 0.771 57.207 56.400 0.061 0.000 0.814 85 E CB -0.211 29.527 29.700 0.063 0.000 0.762 85 E HN 0.600 nan 8.360 nan 0.000 0.460 86 L N 0.493 121.739 121.223 0.039 0.000 2.162 86 L HA -0.024 4.312 4.340 -0.008 0.000 0.205 86 L C 2.218 179.086 176.870 -0.004 0.000 1.086 86 L CA 1.038 55.867 54.840 -0.018 0.000 0.778 86 L CB -0.035 41.932 42.059 -0.154 0.000 0.928 86 L HN -0.004 nan 8.230 nan 0.000 0.446 87 K N 0.334 120.747 120.400 0.022 0.000 2.020 87 K HA -0.180 4.136 4.320 -0.008 0.000 0.212 87 K C -0.609 176.009 176.600 0.031 0.000 1.050 87 K CA 2.045 58.347 56.287 0.025 0.000 0.929 87 K CB -1.069 31.449 32.500 0.030 0.000 0.714 87 K HN 0.291 nan 8.250 nan 0.000 0.443 88 P HA -0.178 nan 4.420 nan 0.000 0.216 88 P C 1.556 178.903 177.300 0.079 0.000 1.150 88 P CA 1.368 64.497 63.100 0.047 0.000 0.837 88 P CB -0.049 31.681 31.700 0.051 0.000 0.786 89 L N -0.546 120.728 121.223 0.086 0.000 2.056 89 L HA -0.102 4.233 4.340 -0.008 0.000 0.207 89 L C 2.847 179.789 176.870 0.120 0.000 1.078 89 L CA 1.516 56.428 54.840 0.120 0.000 0.749 89 L CB -1.183 40.899 42.059 0.038 0.000 0.901 89 L HN -0.053 nan 8.230 nan 0.000 0.433 90 A N -0.418 122.437 122.820 0.057 0.000 1.908 90 A HA -0.259 4.057 4.320 -0.008 0.000 0.218 90 A C 2.201 179.867 177.584 0.137 0.000 1.181 90 A CA 1.617 53.740 52.037 0.142 0.000 0.627 90 A CB -0.457 18.599 19.000 0.092 0.000 0.818 90 A HN 0.485 nan 8.150 nan 0.000 0.445 91 Q N -0.079 119.749 119.800 0.047 0.000 2.079 91 Q HA -0.140 4.196 4.340 -0.008 0.000 0.200 91 Q C 2.537 178.470 176.000 -0.111 0.000 0.974 91 Q CA 1.896 57.670 55.803 -0.047 0.000 0.840 91 Q CB -0.281 28.435 28.738 -0.037 0.000 0.898 91 Q HN 0.866 nan 8.270 nan 0.000 0.430 92 S N 0.006 115.687 115.700 -0.032 0.000 2.383 92 S HA -0.174 4.291 4.470 -0.008 0.000 0.227 92 S C 1.549 175.933 174.600 -0.360 0.000 1.026 92 S CA 1.259 59.348 58.200 -0.186 0.000 0.981 92 S CB -0.425 62.758 63.200 -0.029 0.000 0.818 92 S HN 0.404 nan 8.310 nan 0.000 0.472 93 H N 1.589 120.592 119.070 -0.112 0.000 2.470 93 H HA 0.446 4.998 4.556 -0.007 0.000 0.289 93 H C 2.341 177.474 175.328 -0.324 0.000 1.033 93 H CA 0.977 57.025 56.048 -0.000 0.000 1.331 93 H CB -0.417 29.479 29.762 0.222 0.000 1.414 93 H HN 0.587 nan 8.280 nan 0.000 0.545 94 A N -0.459 122.051 122.820 -0.518 0.000 1.887 94 A HA -0.048 4.267 4.320 -0.008 0.000 0.212 94 A C 2.238 179.089 177.584 -1.221 0.000 1.198 94 A CA 1.537 52.717 52.037 -1.428 0.000 0.628 94 A CB -0.461 17.676 19.000 -1.438 0.000 0.847 94 A HN 0.365 nan 8.150 nan 0.000 0.449 95 T N -0.847 113.310 114.554 -0.661 0.000 2.937 95 T HA 0.024 4.369 4.350 -0.008 0.000 0.260 95 T C 1.952 176.423 174.700 -0.381 0.000 1.051 95 T CA 1.455 63.284 62.100 -0.451 0.000 1.141 95 T CB 0.065 68.758 68.868 -0.292 0.000 0.879 95 T HN 0.479 nan 8.240 nan 0.000 0.459 96 K N -0.210 119.914 120.400 -0.460 0.000 2.172 96 K HA 0.020 4.335 4.320 -0.008 0.000 0.203 96 K C 2.006 178.376 176.600 -0.383 0.000 1.040 96 K CA 0.390 56.408 56.287 -0.448 0.000 0.974 96 K CB 0.177 32.315 32.500 -0.603 0.000 0.857 96 K HN 0.270 nan 8.250 nan 0.000 0.464 97 H N 1.372 120.281 119.070 -0.268 0.000 2.544 97 H HA 0.129 4.681 4.556 -0.008 0.000 0.269 97 H C -0.086 175.128 175.328 -0.189 0.000 0.970 97 H CA 0.527 56.419 56.048 -0.261 0.000 1.219 97 H CB 0.375 29.908 29.762 -0.382 0.000 1.421 97 H HN 0.079 nan 8.280 nan 0.000 0.555 98 K N 0.576 120.858 120.400 -0.198 0.000 3.244 98 K HA -0.132 4.183 4.320 -0.008 0.000 0.270 98 K C -0.614 176.081 176.600 0.159 0.000 1.016 98 K CA 0.252 56.473 56.287 -0.109 0.000 0.754 98 K CB -2.075 30.459 32.500 0.057 0.000 1.326 98 K HN 0.261 nan 8.250 nan 0.000 0.465 99 I N 1.350 121.998 120.570 0.130 0.000 2.291 99 I HA 0.204 4.370 4.170 -0.008 0.000 0.290 99 I C -1.846 174.527 176.117 0.428 0.000 1.050 99 I CA -2.863 58.599 61.300 0.270 0.000 1.245 99 I CB 0.510 38.735 38.000 0.375 0.000 1.405 99 I HN -0.112 nan 8.210 nan 0.000 0.478 100 P HA 0.078 nan 4.420 nan 0.000 0.267 100 P C 1.229 178.561 177.300 0.053 0.000 1.200 100 P CA -0.153 62.926 63.100 -0.034 0.000 0.772 100 P CB 1.070 32.487 31.700 -0.472 0.000 0.855 101 I N 2.610 123.229 120.570 0.081 0.000 2.530 101 I HA -0.244 3.922 4.170 -0.008 0.000 0.257 101 I C 1.949 177.973 176.117 -0.155 0.000 1.179 101 I CA 1.786 63.019 61.300 -0.112 0.000 1.440 101 I CB -0.352 37.529 38.000 -0.198 0.000 1.087 101 I HN 0.215 nan 8.210 nan 0.000 0.440 102 K N -0.089 120.186 120.400 -0.208 0.000 2.103 102 K HA -0.209 4.106 4.320 -0.008 0.000 0.207 102 K C 1.854 178.133 176.600 -0.535 0.000 1.048 102 K CA 1.751 57.810 56.287 -0.380 0.000 0.930 102 K CB -0.474 31.812 32.500 -0.357 0.000 0.716 102 K HN 0.347 nan 8.250 nan 0.000 0.444 103 Y N 0.488 120.569 120.300 -0.365 0.000 2.352 103 Y HA -0.017 4.528 4.550 -0.008 0.000 0.292 103 Y C 1.762 177.664 175.900 0.003 0.000 1.136 103 Y CA 0.553 58.585 58.100 -0.113 0.000 1.227 103 Y CB -0.392 38.181 38.460 0.189 0.000 0.991 103 Y HN 0.005 nan 8.280 nan 0.000 0.545 104 L N -0.569 120.726 121.223 0.119 0.000 2.240 104 L HA -0.118 4.217 4.340 -0.008 0.000 0.211 104 L C 2.385 179.298 176.870 0.073 0.000 1.106 104 L CA 1.143 56.048 54.840 0.109 0.000 0.793 104 L CB -0.389 41.659 42.059 -0.019 0.000 0.927 104 L HN 0.165 nan 8.230 nan 0.000 0.446 105 E N 0.610 120.778 120.200 -0.053 0.000 2.047 105 E HA -0.205 4.140 4.350 -0.008 0.000 0.191 105 E C 2.231 178.888 176.600 0.095 0.000 0.987 105 E CA 1.272 57.651 56.400 -0.035 0.000 0.799 105 E CB 0.009 29.613 29.700 -0.161 0.000 0.752 105 E HN 0.272 nan 8.360 nan 0.000 0.449 106 F N 1.235 121.192 119.950 0.011 0.000 2.065 106 F HA -0.204 4.318 4.527 -0.008 0.000 0.298 106 F C 2.483 178.310 175.800 0.045 0.000 1.112 106 F CA 0.983 58.937 58.000 -0.077 0.000 1.212 106 F CB -0.957 37.834 39.000 -0.348 0.000 0.975 106 F HN 0.123 nan 8.300 nan 0.000 0.476 107 I N -0.947 119.797 120.570 0.290 0.000 2.493 107 I HA -0.269 3.896 4.170 -0.008 0.000 0.254 107 I C 2.252 178.487 176.117 0.197 0.000 1.160 107 I CA 0.924 62.355 61.300 0.219 0.000 1.445 107 I CB -0.211 37.926 38.000 0.228 0.000 1.086 107 I HN 0.033 nan 8.210 nan 0.000 0.433 108 S N 0.599 116.420 115.700 0.201 0.000 2.355 108 S HA -0.185 4.280 4.470 -0.008 0.000 0.222 108 S C 1.546 176.258 174.600 0.186 0.000 1.031 108 S CA 1.524 59.835 58.200 0.185 0.000 0.993 108 S CB -0.288 63.015 63.200 0.172 0.000 0.859 108 S HN 0.510 nan 8.310 nan 0.000 0.453 109 D N 1.712 122.231 120.400 0.199 0.000 2.144 109 D HA 0.002 4.637 4.640 -0.008 0.000 0.199 109 D C 2.099 178.530 176.300 0.219 0.000 0.984 109 D CA 1.114 55.240 54.000 0.209 0.000 0.834 109 D CB -0.441 40.491 40.800 0.219 0.000 0.955 109 D HN 0.372 nan 8.370 nan 0.000 0.465 110 A N 0.883 123.823 122.820 0.200 0.000 1.902 110 A HA -0.155 4.161 4.320 -0.008 0.000 0.217 110 A C 2.378 180.070 177.584 0.180 0.000 1.181 110 A CA 0.891 53.035 52.037 0.179 0.000 0.623 110 A CB -0.723 18.351 19.000 0.122 0.000 0.818 110 A HN 0.193 nan 8.150 nan 0.000 0.443 111 I N -0.058 120.606 120.570 0.155 0.000 2.208 111 I HA -0.251 3.914 4.170 -0.008 0.000 0.245 111 I C 2.197 178.386 176.117 0.120 0.000 1.097 111 I CA 0.953 62.328 61.300 0.125 0.000 1.363 111 I CB -0.291 37.792 38.000 0.139 0.000 1.051 111 I HN 0.262 nan 8.210 nan 0.000 0.413 112 I N 0.332 121.018 120.570 0.194 0.000 2.179 112 I HA -0.324 3.841 4.170 -0.008 0.000 0.242 112 I C 2.621 178.915 176.117 0.295 0.000 1.088 112 I CA 1.898 63.363 61.300 0.274 0.000 1.357 112 I CB -1.618 36.578 38.000 0.327 0.000 1.051 112 I HN 0.352 nan 8.210 nan 0.000 0.409 113 H N 1.058 120.246 119.070 0.198 0.000 2.319 113 H HA -0.112 4.439 4.556 -0.008 0.000 0.299 113 H C 2.164 177.565 175.328 0.122 0.000 1.092 113 H CA 2.052 58.208 56.048 0.180 0.000 1.302 113 H CB -0.193 29.634 29.762 0.110 0.000 1.373 113 H HN 0.028 nan 8.280 nan 0.000 0.497 114 V N 0.616 120.516 119.914 -0.024 0.000 2.407 114 V HA -0.232 3.883 4.120 -0.008 0.000 0.248 114 V C 2.699 178.704 176.094 -0.148 0.000 1.055 114 V CA 1.738 63.961 62.300 -0.128 0.000 1.049 114 V CB -0.611 31.187 31.823 -0.042 0.000 0.662 114 V HN 0.406 nan 8.190 nan 0.000 0.455 115 L N -1.125 120.018 121.223 -0.132 0.000 2.046 115 L HA -0.169 4.166 4.340 -0.008 0.000 0.208 115 L C 2.671 179.458 176.870 -0.138 0.000 1.077 115 L CA 1.469 56.164 54.840 -0.241 0.000 0.747 115 L CB -0.758 40.785 42.059 -0.859 0.000 0.896 115 L HN 0.393 nan 8.230 nan 0.000 0.432 116 H N -1.444 117.634 119.070 0.013 0.000 2.389 116 H HA -0.119 4.432 4.556 -0.010 0.000 0.299 116 H C 2.586 177.872 175.328 -0.070 0.000 1.081 116 H CA 1.635 57.743 56.048 0.100 0.000 1.345 116 H CB 0.007 29.848 29.762 0.131 0.000 1.393 116 H HN 0.232 nan 8.280 nan 0.000 0.520 117 S N 0.328 115.959 115.700 -0.116 0.000 2.368 117 S HA -0.094 4.371 4.470 -0.008 0.000 0.224 117 S C 1.888 176.363 174.600 -0.209 0.000 1.029 117 S CA 1.137 59.212 58.200 -0.208 0.000 0.988 117 S CB 0.127 63.111 63.200 -0.360 0.000 0.838 117 S HN 0.383 nan 8.310 nan 0.000 0.462 118 K N -0.549 119.665 120.400 -0.310 0.000 2.314 118 K HA 0.083 4.399 4.320 -0.008 0.000 0.198 118 K C 0.120 176.283 176.600 -0.728 0.000 1.045 118 K CA 0.573 56.531 56.287 -0.549 0.000 0.988 118 K CB 0.083 32.115 32.500 -0.780 0.000 0.783 118 K HN 0.484 nan 8.250 nan 0.000 0.484 119 H N 0.686 119.720 119.070 -0.060 0.000 2.624 119 H HA 0.179 4.731 4.556 -0.007 0.000 0.233 119 H C -2.605 172.759 175.328 0.061 0.000 1.376 119 H CA -2.043 53.998 56.048 -0.011 0.000 1.137 119 H CB 0.239 29.979 29.762 -0.037 0.000 1.867 119 H HN 0.059 nan 8.280 nan 0.000 0.547 120 P HA -0.010 nan 4.420 nan 0.000 0.261 120 P C 1.182 178.563 177.300 0.135 0.000 1.183 120 P CA 1.289 64.467 63.100 0.131 0.000 0.761 120 P CB 0.837 32.568 31.700 0.052 0.000 0.785 121 G N 3.021 111.922 108.800 0.169 0.000 2.184 121 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.264 121 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.264 121 G C 0.479 175.459 174.900 0.133 0.000 0.975 121 G CA 0.534 45.709 45.100 0.126 0.000 0.642 121 G HN 0.584 nan 8.290 nan 0.000 0.536 122 D N -1.328 119.181 120.400 0.181 0.000 2.513 122 D HA 0.351 4.986 4.640 -0.008 0.000 0.222 122 D C -0.200 176.226 176.300 0.211 0.000 1.210 122 D CA -0.478 53.616 54.000 0.157 0.000 0.825 122 D CB 0.025 40.910 40.800 0.142 0.000 1.037 122 D HN 0.147 nan 8.370 nan 0.000 0.506 123 F N 0.904 120.872 119.950 0.030 0.000 2.564 123 F HA 0.598 5.124 4.527 -0.002 0.000 0.361 123 F C 0.440 176.251 175.800 0.018 0.000 1.161 123 F CA -1.194 56.774 58.000 -0.054 0.000 1.198 123 F CB 0.339 39.198 39.000 -0.234 0.000 1.424 123 F HN -0.106 nan 8.300 nan 0.000 0.517 124 G N 2.005 110.799 108.800 -0.011 0.000 2.699 124 G HA2 0.342 4.297 3.960 -0.008 0.000 0.246 124 G HA3 0.342 4.297 3.960 -0.008 0.000 0.246 124 G C 0.919 175.691 174.900 -0.214 0.000 1.219 124 G CA -0.021 45.032 45.100 -0.080 0.000 0.866 124 G HN 0.868 nan 8.290 nan 0.000 0.572 125 A N 0.520 123.266 122.820 -0.123 0.000 1.892 125 A HA -0.160 4.156 4.320 -0.008 0.000 0.218 125 A C 2.146 179.645 177.584 -0.142 0.000 1.188 125 A CA 2.386 54.347 52.037 -0.127 0.000 0.631 125 A CB -0.557 18.403 19.000 -0.067 0.000 0.822 125 A HN 0.768 nan 8.150 nan 0.000 0.447 126 D N 0.486 120.826 120.400 -0.100 0.000 2.097 126 D HA -0.090 4.545 4.640 -0.008 0.000 0.195 126 D C 1.922 178.166 176.300 -0.093 0.000 0.989 126 D CA 1.710 55.664 54.000 -0.077 0.000 0.827 126 D CB -0.915 39.860 40.800 -0.042 0.000 0.966 126 D HN 0.412 nan 8.370 nan 0.000 0.456 127 A N 0.633 123.385 122.820 -0.113 0.000 1.902 127 A HA -0.242 4.074 4.320 -0.008 0.000 0.217 127 A C 2.347 179.828 177.584 -0.171 0.000 1.181 127 A CA 2.032 54.035 52.037 -0.057 0.000 0.623 127 A CB -0.966 18.076 19.000 0.071 0.000 0.818 127 A HN 0.398 nan 8.150 nan 0.000 0.443 128 Q N -0.563 118.875 119.800 -0.604 0.000 2.084 128 Q HA -0.102 4.233 4.340 -0.008 0.000 0.202 128 Q C 2.022 177.933 176.000 -0.148 0.000 0.978 128 Q CA 1.673 57.132 55.803 -0.574 0.000 0.844 128 Q CB -0.543 27.828 28.738 -0.611 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.426 129 G N 0.317 109.037 108.800 -0.133 0.000 2.418 129 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.217 129 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.217 129 G C 1.444 176.305 174.900 -0.065 0.000 1.158 129 G CA 0.906 45.961 45.100 -0.075 0.000 0.771 129 G HN 0.504 nan 8.290 nan 0.000 0.545 130 A N 0.264 123.045 122.820 -0.066 0.000 1.873 130 A HA 0.030 4.346 4.320 -0.008 0.000 0.215 130 A C 2.333 179.876 177.584 -0.068 0.000 1.186 130 A CA 2.282 54.264 52.037 -0.092 0.000 0.616 130 A CB -0.411 18.550 19.000 -0.065 0.000 0.823 130 A HN 0.373 nan 8.150 nan 0.000 0.442 131 M N 0.190 119.817 119.600 0.044 0.000 2.159 131 M HA -0.099 4.376 4.480 -0.008 0.000 0.263 131 M C 1.951 178.298 176.300 0.079 0.000 1.063 131 M CA 2.427 57.793 55.300 0.111 0.000 1.110 131 M CB -1.098 31.674 32.600 0.286 0.000 1.374 131 M HN 0.376 nan 8.290 nan 0.000 0.411 132 T N 0.374 114.968 114.554 0.068 0.000 2.746 132 T HA -0.145 4.200 4.350 -0.008 0.000 0.267 132 T C 1.831 176.541 174.700 0.017 0.000 1.039 132 T CA 1.632 63.767 62.100 0.060 0.000 1.142 132 T CB -0.181 68.715 68.868 0.046 0.000 0.866 132 T HN 0.443 nan 8.240 nan 0.000 0.444 133 K N 0.946 121.321 120.400 -0.042 0.000 2.097 133 K HA 0.037 4.353 4.320 -0.008 0.000 0.206 133 K C 2.641 179.187 176.600 -0.090 0.000 1.049 133 K CA 1.119 57.357 56.287 -0.083 0.000 0.933 133 K CB -0.239 32.166 32.500 -0.159 0.000 0.717 133 K HN 0.284 nan 8.250 nan 0.000 0.442 134 A N 1.301 124.047 122.820 -0.124 0.000 1.898 134 A HA -0.104 4.212 4.320 -0.008 0.000 0.216 134 A C 2.069 179.707 177.584 0.090 0.000 1.181 134 A CA 1.134 53.129 52.037 -0.070 0.000 0.620 134 A CB -0.517 18.442 19.000 -0.068 0.000 0.819 134 A HN 0.150 nan 8.150 nan 0.000 0.442 135 L N -0.733 120.540 121.223 0.084 0.000 2.141 135 L HA -0.162 4.173 4.340 -0.008 0.000 0.209 135 L C 2.497 179.481 176.870 0.190 0.000 1.094 135 L CA 1.328 56.259 54.840 0.151 0.000 0.763 135 L CB -0.506 41.632 42.059 0.132 0.000 0.908 135 L HN 0.483 nan 8.230 nan 0.000 0.437 136 E N -0.066 120.199 120.200 0.110 0.000 2.107 136 E HA -0.218 4.127 4.350 -0.008 0.000 0.191 136 E C 2.074 178.723 176.600 0.081 0.000 0.982 136 E CA 0.743 57.187 56.400 0.075 0.000 0.809 136 E CB -0.075 29.646 29.700 0.036 0.000 0.756 136 E HN 0.228 nan 8.360 nan 0.000 0.459 137 L N 0.851 122.142 121.223 0.113 0.000 2.017 137 L HA -0.159 4.177 4.340 -0.008 0.000 0.208 137 L C 2.105 179.096 176.870 0.202 0.000 1.073 137 L CA 1.555 56.488 54.840 0.154 0.000 0.745 137 L CB -0.633 41.552 42.059 0.209 0.000 0.894 137 L HN 0.069 nan 8.230 nan 0.000 0.432 138 F N 0.634 120.621 119.950 0.062 0.000 2.069 138 F HA -0.262 4.259 4.527 -0.009 0.000 0.298 138 F C 2.790 178.539 175.800 -0.084 0.000 1.113 138 F CA 2.290 60.262 58.000 -0.046 0.000 1.214 138 F CB -0.532 38.438 39.000 -0.050 0.000 0.978 138 F HN 0.092 nan 8.300 nan 0.000 0.474 139 R N 0.136 120.564 120.500 -0.120 0.000 2.091 139 R HA -0.227 4.108 4.340 -0.008 0.000 0.238 139 R C 2.173 178.325 176.300 -0.247 0.000 1.136 139 R CA 1.848 57.786 56.100 -0.270 0.000 0.959 139 R CB -0.602 29.654 30.300 -0.074 0.000 0.856 139 R HN 0.394 nan 8.270 nan 0.000 0.437 140 N N 0.263 118.893 118.700 -0.118 0.000 2.188 140 N HA -0.132 4.603 4.740 -0.008 0.000 0.184 140 N C 0.970 176.419 175.510 -0.101 0.000 1.018 140 N CA 1.653 54.649 53.050 -0.090 0.000 0.858 140 N CB -0.048 38.423 38.487 -0.026 0.000 0.989 140 N HN 0.188 nan 8.380 nan 0.000 0.426 141 D N -0.205 120.143 120.400 -0.088 0.000 2.178 141 D HA -0.022 4.614 4.640 -0.008 0.000 0.202 141 D C 1.845 178.051 176.300 -0.157 0.000 0.974 141 D CA 0.535 54.499 54.000 -0.061 0.000 0.841 141 D CB -0.028 40.805 40.800 0.056 0.000 0.953 141 D HN 0.397 nan 8.370 nan 0.000 0.478 142 I N 0.853 121.228 120.570 -0.326 0.000 2.286 142 I HA -0.196 3.969 4.170 -0.008 0.000 0.245 142 I C 2.384 178.288 176.117 -0.356 0.000 1.104 142 I CA 0.732 61.794 61.300 -0.396 0.000 1.397 142 I CB -0.139 37.454 38.000 -0.678 0.000 1.072 142 I HN -0.081 nan 8.210 nan 0.000 0.417 143 A N 0.854 123.460 122.820 -0.358 0.000 1.940 143 A HA -0.216 4.099 4.320 -0.008 0.000 0.219 143 A C 2.520 180.073 177.584 -0.050 0.000 1.176 143 A CA 1.947 53.837 52.037 -0.244 0.000 0.631 143 A CB -0.749 18.141 19.000 -0.182 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.446 144 A N -0.304 122.489 122.820 -0.045 0.000 1.902 144 A HA -0.131 4.184 4.320 -0.008 0.000 0.217 144 A C 2.065 179.681 177.584 0.052 0.000 1.181 144 A CA 1.723 53.764 52.037 0.006 0.000 0.623 144 A CB -0.317 18.681 19.000 -0.003 0.000 0.818 144 A HN 0.360 nan 8.150 nan 0.000 0.443 145 K N -1.056 119.383 120.400 0.064 0.000 2.148 145 K HA -0.098 4.218 4.320 -0.008 0.000 0.204 145 K C 1.747 178.476 176.600 0.215 0.000 1.050 145 K CA 1.118 57.473 56.287 0.113 0.000 0.942 145 K CB -0.600 31.962 32.500 0.104 0.000 0.724 145 K HN 0.600 nan 8.250 nan 0.000 0.446 146 Y N 1.740 122.047 120.300 0.012 0.000 2.200 146 Y HA -0.127 4.419 4.550 -0.006 0.000 0.290 146 Y C 2.486 178.424 175.900 0.065 0.000 1.137 146 Y CA 0.973 59.119 58.100 0.077 0.000 1.163 146 Y CB -0.346 38.175 38.460 0.103 0.000 0.988 146 Y HN 0.055 nan 8.280 nan 0.000 0.518 147 K N 0.537 121.051 120.400 0.189 0.000 2.097 147 K HA -0.224 4.092 4.320 -0.008 0.000 0.205 147 K C 2.104 178.744 176.600 0.066 0.000 1.050 147 K CA 1.520 57.865 56.287 0.096 0.000 0.938 147 K CB -0.139 32.395 32.500 0.057 0.000 0.718 147 K HN 0.369 nan 8.250 nan 0.000 0.442 148 E N 0.619 120.859 120.200 0.067 0.000 2.058 148 E HA -0.195 4.151 4.350 -0.008 0.000 0.194 148 E C 1.824 178.444 176.600 0.032 0.000 0.997 148 E CA 1.247 57.672 56.400 0.041 0.000 0.801 148 E CB -0.020 29.704 29.700 0.039 0.000 0.746 148 E HN 0.355 nan 8.360 nan 0.000 0.450 149 L N -0.661 120.586 121.223 0.040 0.000 2.478 149 L HA 0.126 4.461 4.340 -0.008 0.000 0.223 149 L C 1.526 178.419 176.870 0.037 0.000 1.140 149 L CA 0.427 55.277 54.840 0.017 0.000 0.842 149 L CB -0.046 41.997 42.059 -0.027 0.000 0.953 149 L HN 0.396 nan 8.230 nan 0.000 0.452 150 G N 0.500 109.331 108.800 0.052 0.000 2.179 150 G HA2 -0.350 3.605 3.960 -0.008 0.000 0.257 150 G HA3 -0.350 3.605 3.960 -0.008 0.000 0.257 150 G C 0.073 175.001 174.900 0.047 0.000 1.010 150 G CA -0.034 45.088 45.100 0.036 0.000 0.736 150 G HN 0.243 nan 8.290 nan 0.000 0.513 151 F N 1.400 121.288 119.950 -0.104 0.000 2.410 151 F HA 0.673 5.195 4.527 -0.008 0.000 0.348 151 F C 0.406 176.151 175.800 -0.091 0.000 1.106 151 F CA -0.683 57.217 58.000 -0.168 0.000 1.163 151 F CB 0.997 39.765 39.000 -0.388 0.000 1.129 151 F HN 0.167 nan 8.300 nan 0.000 0.516 152 Q N 0.000 119.194 119.800 -1.010 0.000 2.315 152 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 152 Q CA 0.000 55.347 55.803 -0.761 0.000 1.022 152 Q CB 0.000 28.511 28.738 -0.379 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481