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 1pmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.853 174.900 -0.078 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 1.826 122.968 121.223 -0.134 0.000 2.325 2 L HA 0.633 4.972 4.340 -0.001 0.000 0.278 2 L C 1.154 177.958 176.870 -0.109 0.000 1.023 2 L CA -0.421 54.213 54.840 -0.342 0.000 0.811 2 L CB 1.774 43.220 42.059 -1.022 0.000 1.249 2 L HN 0.785 nan 8.230 nan 0.000 0.431 3 S N 0.100 115.744 115.700 -0.093 0.000 2.617 3 S HA 0.126 4.595 4.470 -0.001 0.000 0.259 3 S C 0.546 175.213 174.600 0.111 0.000 1.301 3 S CA -0.486 57.727 58.200 0.021 0.000 0.984 3 S CB 0.531 63.731 63.200 -0.000 0.000 0.954 3 S HN 0.607 nan 8.310 nan 0.000 0.572 4 D N 0.839 121.330 120.400 0.151 0.000 2.310 4 D HA 0.082 4.721 4.640 -0.001 0.000 0.212 4 D C 1.918 178.312 176.300 0.156 0.000 0.965 4 D CA 1.339 55.457 54.000 0.196 0.000 0.879 4 D CB -0.732 40.140 40.800 0.120 0.000 0.921 4 D HN 0.741 nan 8.370 nan 0.000 0.510 5 G N 0.195 109.045 108.800 0.084 0.000 2.453 5 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.215 5 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.215 5 G C 1.522 176.444 174.900 0.036 0.000 1.147 5 G CA 0.030 45.162 45.100 0.053 0.000 0.802 5 G HN 0.225 nan 8.290 nan 0.000 0.535 6 E N -0.275 119.918 120.200 -0.012 0.000 2.047 6 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 6 E C 2.115 178.670 176.600 -0.076 0.000 0.987 6 E CA 0.658 56.993 56.400 -0.109 0.000 0.799 6 E CB -0.190 29.366 29.700 -0.239 0.000 0.752 6 E HN 0.645 nan 8.360 nan 0.000 0.449 7 W N 0.899 122.198 121.300 -0.003 0.000 2.421 7 W HA -0.171 4.488 4.660 -0.001 0.000 0.270 7 W C 2.509 179.031 176.519 0.006 0.000 1.233 7 W CA 0.302 57.644 57.345 -0.005 0.000 1.226 7 W CB 0.191 29.642 29.460 -0.015 0.000 1.121 7 W HN 0.137 nan 8.180 nan 0.000 0.579 8 Q N 0.227 120.168 119.800 0.235 0.000 2.062 8 Q HA -0.067 4.272 4.340 -0.001 0.000 0.196 8 Q C 2.123 178.197 176.000 0.123 0.000 0.967 8 Q CA 1.369 57.263 55.803 0.152 0.000 0.832 8 Q CB -0.765 28.036 28.738 0.105 0.000 0.899 8 Q HN 0.290 nan 8.270 nan 0.000 0.442 9 L N -0.697 120.579 121.223 0.089 0.000 1.990 9 L HA -0.258 4.081 4.340 -0.001 0.000 0.213 9 L C 2.221 179.163 176.870 0.119 0.000 1.072 9 L CA 1.417 56.300 54.840 0.072 0.000 0.755 9 L CB -0.831 41.240 42.059 0.019 0.000 0.889 9 L HN 0.111 nan 8.230 nan 0.000 0.432 10 V N 0.263 120.257 119.914 0.133 0.000 2.219 10 V HA -0.348 3.772 4.120 -0.001 0.000 0.248 10 V C 2.402 178.639 176.094 0.238 0.000 1.053 10 V CA 2.104 64.517 62.300 0.188 0.000 1.009 10 V CB -0.543 31.384 31.823 0.173 0.000 0.636 10 V HN 0.371 nan 8.190 nan 0.000 0.445 11 L N -0.144 121.215 121.223 0.227 0.000 2.187 11 L HA -0.220 4.120 4.340 -0.001 0.000 0.213 11 L C 2.294 179.281 176.870 0.195 0.000 1.100 11 L CA 1.764 56.722 54.840 0.197 0.000 0.765 11 L CB -0.823 41.319 42.059 0.138 0.000 0.904 11 L HN 0.438 nan 8.230 nan 0.000 0.437 12 N N -0.406 118.389 118.700 0.159 0.000 2.109 12 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 12 N C 1.766 177.327 175.510 0.086 0.000 1.034 12 N CA 0.924 54.040 53.050 0.109 0.000 0.846 12 N CB -0.062 38.484 38.487 0.099 0.000 1.010 12 N HN 0.021 nan 8.380 nan 0.000 0.425 13 V N -0.027 119.966 119.914 0.131 0.000 2.548 13 V HA -0.116 4.004 4.120 -0.001 0.000 0.249 13 V C 1.613 177.730 176.094 0.038 0.000 1.055 13 V CA 1.141 63.502 62.300 0.103 0.000 1.065 13 V CB -0.411 31.571 31.823 0.265 0.000 0.681 13 V HN 0.538 nan 8.190 nan 0.000 0.462 14 W N 0.652 121.922 121.300 -0.050 0.000 2.436 14 W HA -0.014 4.645 4.660 -0.000 0.000 0.284 14 W C 1.957 178.403 176.519 -0.123 0.000 1.225 14 W CA 1.073 58.364 57.345 -0.090 0.000 1.271 14 W CB -0.284 29.152 29.460 -0.040 0.000 1.114 14 W HN 0.422 nan 8.180 nan 0.000 0.559 15 G N 0.725 109.536 108.800 0.018 0.000 2.509 15 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 15 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 15 G C 1.493 176.270 174.900 -0.206 0.000 1.124 15 G CA 0.507 45.569 45.100 -0.063 0.000 0.776 15 G HN 0.002 nan 8.290 nan 0.000 0.547 16 K N 0.482 120.694 120.400 -0.314 0.000 2.007 16 K HA 0.070 4.389 4.320 -0.001 0.000 0.206 16 K C 2.650 178.901 176.600 -0.583 0.000 1.047 16 K CA 0.465 56.489 56.287 -0.439 0.000 0.937 16 K CB -1.095 30.978 32.500 -0.712 0.000 0.718 16 K HN 0.206 nan 8.250 nan 0.000 0.438 17 V N 1.977 121.369 119.914 -0.870 0.000 2.343 17 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 17 V C 1.768 177.384 176.094 -0.796 0.000 1.051 17 V CA 1.789 63.326 62.300 -1.271 0.000 1.036 17 V CB -0.496 30.297 31.823 -1.718 0.000 0.654 17 V HN 0.399 nan 8.190 nan 0.000 0.451 18 E N 0.276 120.122 120.200 -0.591 0.000 2.478 18 E HA -0.003 4.346 4.350 -0.001 0.000 0.198 18 E C 2.020 178.518 176.600 -0.168 0.000 1.046 18 E CA 0.753 56.974 56.400 -0.297 0.000 0.870 18 E CB -0.170 29.451 29.700 -0.132 0.000 0.818 18 E HN 0.619 nan 8.360 nan 0.000 0.527 19 A N 1.216 123.938 122.820 -0.163 0.000 2.169 19 A HA -0.061 4.258 4.320 -0.001 0.000 0.212 19 A C 0.702 178.267 177.584 -0.032 0.000 1.153 19 A CA 0.595 52.588 52.037 -0.074 0.000 0.756 19 A CB 0.385 19.346 19.000 -0.066 0.000 0.813 19 A HN 0.061 nan 8.150 nan 0.000 0.471 20 D N -1.501 118.886 120.400 -0.023 0.000 2.934 20 D HA 0.261 4.900 4.640 -0.001 0.000 0.249 20 D C 0.622 176.972 176.300 0.082 0.000 1.293 20 D CA -0.170 53.865 54.000 0.058 0.000 0.812 20 D CB 0.305 41.206 40.800 0.168 0.000 1.439 20 D HN -0.136 nan 8.370 nan 0.000 0.555 21 V N 1.177 121.078 119.914 -0.023 0.000 2.307 21 V HA -0.107 4.012 4.120 -0.001 0.000 0.245 21 V C 2.590 178.685 176.094 0.000 0.000 1.045 21 V CA 2.102 64.372 62.300 -0.050 0.000 1.024 21 V CB -0.597 31.193 31.823 -0.056 0.000 0.651 21 V HN 0.532 nan 8.190 nan 0.000 0.449 22 A N 0.590 123.411 122.820 0.001 0.000 1.908 22 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 22 A C 2.383 179.953 177.584 -0.023 0.000 1.181 22 A CA 2.112 54.144 52.037 -0.008 0.000 0.627 22 A CB -1.213 17.785 19.000 -0.004 0.000 0.818 22 A HN 0.541 nan 8.150 nan 0.000 0.445 23 G N -1.784 107.001 108.800 -0.025 0.000 2.403 23 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.216 23 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.216 23 G C 1.370 176.182 174.900 -0.146 0.000 1.154 23 G CA 1.147 46.193 45.100 -0.091 0.000 0.784 23 G HN 0.674 nan 8.290 nan 0.000 0.538 24 H N 0.280 119.278 119.070 -0.120 0.000 2.326 24 H HA 0.066 4.622 4.556 -0.001 0.000 0.301 24 H C 2.846 178.092 175.328 -0.136 0.000 1.081 24 H CA 1.311 57.273 56.048 -0.143 0.000 1.334 24 H CB -0.464 29.181 29.762 -0.196 0.000 1.385 24 H HN 0.314 nan 8.280 nan 0.000 0.504 25 G N 0.362 109.164 108.800 0.003 0.000 2.529 25 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.219 25 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.219 25 G C 1.615 176.460 174.900 -0.092 0.000 1.177 25 G CA 1.044 46.118 45.100 -0.044 0.000 0.773 25 G HN 0.379 nan 8.290 nan 0.000 0.573 26 Q N 0.143 119.882 119.800 -0.101 0.000 2.014 26 Q HA -0.175 4.164 4.340 -0.001 0.000 0.207 26 Q C 2.610 178.516 176.000 -0.157 0.000 0.993 26 Q CA 1.957 57.682 55.803 -0.129 0.000 0.850 26 Q CB -0.217 28.459 28.738 -0.104 0.000 0.916 26 Q HN 0.689 nan 8.270 nan 0.000 0.417 27 E N -0.114 119.996 120.200 -0.150 0.000 2.150 27 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 27 E C 2.104 178.608 176.600 -0.161 0.000 0.985 27 E CA 1.252 57.557 56.400 -0.158 0.000 0.814 27 E CB -0.226 29.370 29.700 -0.174 0.000 0.752 27 E HN 0.357 nan 8.360 nan 0.000 0.466 28 V N 0.531 120.358 119.914 -0.146 0.000 2.453 28 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 28 V C 2.040 177.988 176.094 -0.243 0.000 1.048 28 V CA 1.205 63.422 62.300 -0.139 0.000 1.049 28 V CB -0.387 31.391 31.823 -0.076 0.000 0.672 28 V HN 0.193 nan 8.190 nan 0.000 0.457 29 L N -0.432 120.602 121.223 -0.315 0.000 2.046 29 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 29 L C 2.661 179.075 176.870 -0.761 0.000 1.077 29 L CA 2.198 56.661 54.840 -0.628 0.000 0.747 29 L CB -0.490 41.249 42.059 -0.533 0.000 0.896 29 L HN 0.307 nan 8.230 nan 0.000 0.432 30 I N -0.619 119.728 120.570 -0.371 0.000 2.091 30 I HA -0.341 3.828 4.170 -0.001 0.000 0.239 30 I C 2.865 178.878 176.117 -0.174 0.000 1.061 30 I CA 1.320 62.506 61.300 -0.190 0.000 1.317 30 I CB -0.383 37.541 38.000 -0.126 0.000 1.031 30 I HN 0.259 nan 8.210 nan 0.000 0.401 31 R N 0.271 120.662 120.500 -0.182 0.000 2.091 31 R HA -0.202 4.137 4.340 -0.001 0.000 0.238 31 R C 2.270 178.492 176.300 -0.131 0.000 1.136 31 R CA 1.424 57.443 56.100 -0.135 0.000 0.959 31 R CB -0.970 29.265 30.300 -0.109 0.000 0.856 31 R HN 0.329 nan 8.270 nan 0.000 0.437 32 L N 0.336 121.431 121.223 -0.214 0.000 2.017 32 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 32 L C 2.037 178.880 176.870 -0.044 0.000 1.073 32 L CA 1.793 56.557 54.840 -0.127 0.000 0.745 32 L CB -0.589 41.312 42.059 -0.263 0.000 0.894 32 L HN -0.082 nan 8.230 nan 0.000 0.432 33 F N 0.406 120.308 119.950 -0.079 0.000 2.113 33 F HA -0.113 4.414 4.527 -0.001 0.000 0.297 33 F C 2.385 178.106 175.800 -0.131 0.000 1.103 33 F CA 1.099 59.035 58.000 -0.108 0.000 1.248 33 F CB -1.176 37.737 39.000 -0.145 0.000 0.999 33 F HN 0.078 nan 8.300 nan 0.000 0.475 34 K N 0.023 120.475 120.400 0.086 0.000 2.209 34 K HA -0.033 4.286 4.320 -0.001 0.000 0.204 34 K C 2.318 178.841 176.600 -0.129 0.000 1.048 34 K CA 1.147 57.417 56.287 -0.028 0.000 0.940 34 K CB -1.251 31.215 32.500 -0.056 0.000 0.729 34 K HN 0.380 nan 8.250 nan 0.000 0.451 35 G N 0.046 108.730 108.800 -0.194 0.000 2.459 35 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.213 35 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.213 35 G C 0.383 174.715 174.900 -0.947 0.000 1.155 35 G CA 0.057 44.861 45.100 -0.493 0.000 0.811 35 G HN 0.301 nan 8.290 nan 0.000 0.534 36 H N -0.129 118.832 119.070 -0.182 0.000 2.651 36 H HA 0.210 4.766 4.556 -0.001 0.000 0.252 36 H C -2.082 173.188 175.328 -0.097 0.000 1.365 36 H CA -1.329 54.550 56.048 -0.282 0.000 1.539 36 H CB 1.944 31.318 29.762 -0.646 0.000 1.621 36 H HN 0.067 nan 8.280 nan 0.000 0.526 37 P HA -0.260 nan 4.420 nan 0.000 0.217 37 P C 1.852 179.166 177.300 0.024 0.000 1.151 37 P CA 1.553 64.654 63.100 0.003 0.000 0.849 37 P CB 0.406 32.089 31.700 -0.028 0.000 0.787 38 E N -0.261 119.966 120.200 0.045 0.000 2.209 38 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 38 E C 1.575 178.248 176.600 0.122 0.000 0.993 38 E CA 2.176 58.635 56.400 0.098 0.000 0.819 38 E CB -1.644 28.148 29.700 0.154 0.000 0.745 38 E HN 0.334 nan 8.360 nan 0.000 0.477 39 T N -0.600 113.975 114.554 0.036 0.000 2.995 39 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 39 T C 1.945 176.862 174.700 0.362 0.000 1.091 39 T CA 0.835 62.961 62.100 0.044 0.000 1.128 39 T CB -0.270 68.552 68.868 -0.077 0.000 0.891 39 T HN 0.136 nan 8.240 nan 0.000 0.492 40 L N 1.378 122.698 121.223 0.161 0.000 2.131 40 L HA 0.070 4.410 4.340 -0.001 0.000 0.210 40 L C 2.312 179.205 176.870 0.038 0.000 1.092 40 L CA 1.730 56.447 54.840 -0.205 0.000 0.759 40 L CB -0.960 40.804 42.059 -0.491 0.000 0.903 40 L HN 0.065 nan 8.230 nan 0.000 0.435 41 E N 0.233 120.484 120.200 0.085 0.000 2.209 41 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 41 E C 1.999 178.670 176.600 0.118 0.000 0.993 41 E CA 0.823 57.278 56.400 0.092 0.000 0.819 41 E CB -0.262 29.496 29.700 0.097 0.000 0.745 41 E HN 0.487 nan 8.360 nan 0.000 0.477 42 K N -0.235 120.274 120.400 0.182 0.000 2.362 42 K HA -0.034 4.285 4.320 -0.001 0.000 0.200 42 K C 0.180 176.635 176.600 -0.241 0.000 1.046 42 K CA 0.300 56.584 56.287 -0.006 0.000 0.952 42 K CB -0.094 32.413 32.500 0.010 0.000 0.753 42 K HN 0.151 nan 8.250 nan 0.000 0.466 43 F N 1.381 121.312 119.950 -0.032 0.000 2.325 43 F HA 0.141 4.667 4.527 -0.001 0.000 0.369 43 F C 1.014 176.690 175.800 -0.207 0.000 1.095 43 F CA -0.972 56.940 58.000 -0.147 0.000 1.082 43 F CB 1.098 40.044 39.000 -0.090 0.000 1.289 43 F HN -0.192 nan 8.300 nan 0.000 0.462 44 D N 1.644 122.007 120.400 -0.062 0.000 2.160 44 D HA -0.234 4.406 4.640 -0.001 0.000 0.189 44 D C 2.142 178.405 176.300 -0.061 0.000 1.003 44 D CA 1.426 55.394 54.000 -0.055 0.000 0.846 44 D CB 0.042 40.797 40.800 -0.075 0.000 0.949 44 D HN 0.327 nan 8.370 nan 0.000 0.446 45 K N -0.514 119.759 120.400 -0.212 0.000 2.318 45 K HA -0.185 4.134 4.320 -0.001 0.000 0.204 45 K C 0.728 177.050 176.600 -0.464 0.000 1.044 45 K CA 1.014 57.050 56.287 -0.419 0.000 0.932 45 K CB -0.119 31.901 32.500 -0.800 0.000 0.734 45 K HN 0.267 nan 8.250 nan 0.000 0.473 46 F N -0.510 119.416 119.950 -0.040 0.000 2.899 46 F HA 0.185 4.712 4.527 -0.001 0.000 0.337 46 F C 1.215 176.708 175.800 -0.512 0.000 1.129 46 F CA -0.579 57.154 58.000 -0.445 0.000 1.128 46 F CB 0.167 38.900 39.000 -0.445 0.000 1.154 46 F HN -0.161 nan 8.300 nan 0.000 0.531 47 K N 0.641 120.965 120.400 -0.127 0.000 2.152 47 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 47 K C 1.600 178.126 176.600 -0.123 0.000 1.048 47 K CA 1.921 58.146 56.287 -0.103 0.000 0.933 47 K CB -0.850 31.644 32.500 -0.010 0.000 0.721 47 K HN 0.503 nan 8.250 nan 0.000 0.447 48 H N 1.139 120.206 119.070 -0.005 0.000 2.567 48 H HA 0.064 4.619 4.556 -0.001 0.000 0.276 48 H C 0.242 175.568 175.328 -0.003 0.000 1.016 48 H CA 0.106 56.152 56.048 -0.002 0.000 1.186 48 H CB -0.564 29.203 29.762 0.007 0.000 1.351 48 H HN 0.089 nan 8.280 nan 0.000 0.605 49 L N 2.236 123.269 121.223 -0.316 0.000 2.290 49 L HA 0.170 4.510 4.340 -0.001 0.000 0.284 49 L C 0.909 177.717 176.870 -0.104 0.000 1.078 49 L CA -0.338 54.401 54.840 -0.169 0.000 0.815 49 L CB 1.284 43.190 42.059 -0.254 0.000 1.162 49 L HN 0.059 nan 8.230 nan 0.000 0.435 50 K N 1.380 121.756 120.400 -0.040 0.000 2.374 50 K HA 0.206 4.526 4.320 -0.001 0.000 0.202 50 K C 0.162 176.740 176.600 -0.036 0.000 1.040 50 K CA 0.085 56.350 56.287 -0.037 0.000 1.085 50 K CB 0.883 33.375 32.500 -0.013 0.000 0.873 50 K HN 0.685 nan 8.250 nan 0.000 0.539 51 S N -0.710 114.968 115.700 -0.036 0.000 2.596 51 S HA 0.202 4.672 4.470 -0.001 0.000 0.270 51 S C 0.696 175.276 174.600 -0.034 0.000 1.155 51 S CA -0.819 57.362 58.200 -0.031 0.000 0.827 51 S CB 2.309 65.496 63.200 -0.022 0.000 1.130 51 S HN 0.096 nan 8.310 nan 0.000 0.467 52 E N 0.685 120.866 120.200 -0.032 0.000 2.097 52 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 52 E C 1.204 177.782 176.600 -0.036 0.000 1.000 52 E CA 1.920 58.299 56.400 -0.034 0.000 0.804 52 E CB -0.206 29.471 29.700 -0.038 0.000 0.740 52 E HN 0.694 nan 8.360 nan 0.000 0.454 53 D N 0.115 120.497 120.400 -0.030 0.000 2.116 53 D HA -0.206 4.433 4.640 -0.001 0.000 0.193 53 D C 1.813 178.101 176.300 -0.021 0.000 0.998 53 D CA 1.252 55.236 54.000 -0.025 0.000 0.836 53 D CB 0.010 40.798 40.800 -0.020 0.000 0.951 53 D HN 0.334 nan 8.370 nan 0.000 0.449 54 E N -0.289 119.900 120.200 -0.017 0.000 2.077 54 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 54 E C 2.325 178.912 176.600 -0.022 0.000 0.989 54 E CA 0.831 57.227 56.400 -0.007 0.000 0.800 54 E CB 0.001 29.701 29.700 -0.001 0.000 0.746 54 E HN 0.282 nan 8.360 nan 0.000 0.452 55 M N 0.205 119.777 119.600 -0.047 0.000 2.117 55 M HA -0.183 4.296 4.480 -0.001 0.000 0.262 55 M C 2.179 178.435 176.300 -0.073 0.000 1.065 55 M CA 1.425 56.680 55.300 -0.075 0.000 1.114 55 M CB -0.028 32.541 32.600 -0.053 0.000 1.361 55 M HN -0.146 nan 8.290 nan 0.000 0.408 56 K N 0.009 120.376 120.400 -0.055 0.000 2.283 56 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 56 K C 1.845 178.423 176.600 -0.038 0.000 1.048 56 K CA 1.213 57.468 56.287 -0.053 0.000 0.948 56 K CB -0.092 32.380 32.500 -0.047 0.000 0.742 56 K HN 0.331 nan 8.250 nan 0.000 0.458 57 A N 0.041 122.848 122.820 -0.022 0.000 1.903 57 A HA 0.012 4.331 4.320 -0.001 0.000 0.213 57 A C 1.101 178.689 177.584 0.007 0.000 1.185 57 A CA 0.333 52.367 52.037 -0.004 0.000 0.628 57 A CB -0.226 18.778 19.000 0.007 0.000 0.830 57 A HN 0.180 nan 8.150 nan 0.000 0.446 58 S N 0.490 116.198 115.700 0.012 0.000 2.887 58 S HA -0.039 4.430 4.470 -0.001 0.000 0.337 58 S C 1.081 175.696 174.600 0.026 0.000 1.209 58 S CA 0.343 58.566 58.200 0.038 0.000 1.186 58 S CB -0.012 63.194 63.200 0.010 0.000 0.925 58 S HN 0.566 nan 8.310 nan 0.000 0.522 59 E N 3.244 123.477 120.200 0.055 0.000 2.051 59 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 59 E C 0.935 177.588 176.600 0.088 0.000 0.991 59 E CA 1.498 57.932 56.400 0.057 0.000 0.799 59 E CB 0.027 29.767 29.700 0.066 0.000 0.748 59 E HN 0.703 nan 8.360 nan 0.000 0.449 60 D N -0.059 120.429 120.400 0.147 0.000 2.269 60 D HA -0.086 4.554 4.640 -0.001 0.000 0.208 60 D C 1.783 178.261 176.300 0.296 0.000 0.963 60 D CA 0.244 54.394 54.000 0.249 0.000 0.864 60 D CB 0.084 41.069 40.800 0.309 0.000 0.936 60 D HN 0.146 nan 8.370 nan 0.000 0.505 61 L N 0.547 121.794 121.223 0.040 0.000 2.023 61 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 61 L C 2.124 178.933 176.870 -0.101 0.000 1.073 61 L CA 1.389 56.013 54.840 -0.360 0.000 0.745 61 L CB -0.131 41.628 42.059 -0.498 0.000 0.900 61 L HN -0.178 nan 8.230 nan 0.000 0.435 62 K N -0.405 119.967 120.400 -0.047 0.000 2.152 62 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 62 K C 1.948 178.561 176.600 0.022 0.000 1.048 62 K CA 1.616 57.889 56.287 -0.023 0.000 0.933 62 K CB 0.071 32.562 32.500 -0.016 0.000 0.721 62 K HN 0.323 nan 8.250 nan 0.000 0.447 63 K N -1.471 118.976 120.400 0.079 0.000 2.166 63 K HA -0.095 4.225 4.320 -0.001 0.000 0.201 63 K C 2.054 178.737 176.600 0.139 0.000 1.052 63 K CA 0.964 57.313 56.287 0.104 0.000 0.969 63 K CB -0.164 32.414 32.500 0.130 0.000 0.761 63 K HN 0.201 nan 8.250 nan 0.000 0.459 64 H N 0.660 119.816 119.070 0.142 0.000 2.389 64 H HA -0.022 4.534 4.556 -0.001 0.000 0.299 64 H C 1.949 177.350 175.328 0.121 0.000 1.081 64 H CA 1.851 58.020 56.048 0.201 0.000 1.345 64 H CB -0.339 29.640 29.762 0.362 0.000 1.393 64 H HN 0.230 nan 8.280 nan 0.000 0.520 65 G N 0.042 108.829 108.800 -0.020 0.000 2.422 65 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 65 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 65 G C 1.717 176.575 174.900 -0.070 0.000 1.140 65 G CA 0.637 45.690 45.100 -0.078 0.000 0.775 65 G HN 0.543 nan 8.290 nan 0.000 0.545 66 N N 0.163 118.840 118.700 -0.039 0.000 2.084 66 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 66 N C 2.129 177.629 175.510 -0.015 0.000 1.030 66 N CA 1.787 54.828 53.050 -0.015 0.000 0.849 66 N CB -0.151 38.340 38.487 0.007 0.000 1.012 66 N HN 0.210 nan 8.380 nan 0.000 0.423 67 T N 0.896 115.424 114.554 -0.044 0.000 2.674 67 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 67 T C 2.074 176.728 174.700 -0.076 0.000 1.039 67 T CA 1.209 63.280 62.100 -0.048 0.000 1.150 67 T CB -0.371 68.456 68.868 -0.068 0.000 0.864 67 T HN 0.033 nan 8.240 nan 0.000 0.427 68 V N 1.381 121.195 119.914 -0.168 0.000 2.343 68 V HA -0.083 4.036 4.120 -0.001 0.000 0.247 68 V C 2.414 178.508 176.094 0.001 0.000 1.051 68 V CA 1.472 63.723 62.300 -0.081 0.000 1.036 68 V CB -0.536 31.222 31.823 -0.108 0.000 0.654 68 V HN 0.447 nan 8.190 nan 0.000 0.451 69 L N -0.964 120.275 121.223 0.027 0.000 2.341 69 L HA -0.059 4.280 4.340 -0.001 0.000 0.214 69 L C 2.490 179.482 176.870 0.202 0.000 1.115 69 L CA 1.106 56.027 54.840 0.136 0.000 0.820 69 L CB -0.703 41.411 42.059 0.091 0.000 0.944 69 L HN 0.353 nan 8.230 nan 0.000 0.452 70 T N 0.215 114.832 114.554 0.106 0.000 2.737 70 T HA -0.102 4.248 4.350 -0.001 0.000 0.265 70 T C 2.062 176.806 174.700 0.073 0.000 1.038 70 T CA 1.352 63.514 62.100 0.104 0.000 1.144 70 T CB -0.046 68.859 68.868 0.062 0.000 0.866 70 T HN 0.410 nan 8.240 nan 0.000 0.434 71 A N 1.273 124.116 122.820 0.038 0.000 1.877 71 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 71 A C 2.240 179.784 177.584 -0.066 0.000 1.186 71 A CA 1.364 53.406 52.037 0.007 0.000 0.620 71 A CB -0.874 18.145 19.000 0.031 0.000 0.822 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.152 121.300 121.223 -0.125 0.000 2.017 72 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 72 L C 2.468 179.078 176.870 -0.433 0.000 1.073 72 L CA 2.368 57.013 54.840 -0.325 0.000 0.745 72 L CB -1.231 40.659 42.059 -0.282 0.000 0.894 72 L HN 0.334 nan 8.230 nan 0.000 0.432 73 G N -0.837 107.749 108.800 -0.357 0.000 2.574 73 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.220 73 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.220 73 G C 1.527 176.242 174.900 -0.307 0.000 1.173 73 G CA 0.848 45.693 45.100 -0.426 0.000 0.772 73 G HN 0.620 nan 8.290 nan 0.000 0.585 74 G N 0.338 109.053 108.800 -0.142 0.000 2.432 74 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.219 74 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.219 74 G C 1.762 176.595 174.900 -0.112 0.000 1.135 74 G CA 0.729 45.776 45.100 -0.088 0.000 0.767 74 G HN 0.470 nan 8.290 nan 0.000 0.550 75 I N 0.018 120.491 120.570 -0.163 0.000 2.400 75 I HA 0.009 4.179 4.170 -0.001 0.000 0.248 75 I C 2.634 178.682 176.117 -0.115 0.000 1.109 75 I CA 0.294 61.522 61.300 -0.119 0.000 1.425 75 I CB -0.086 37.806 38.000 -0.178 0.000 1.094 75 I HN 0.106 nan 8.210 nan 0.000 0.425 76 L N 0.734 121.814 121.223 -0.239 0.000 2.012 76 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 76 L C 2.348 179.058 176.870 -0.266 0.000 1.073 76 L CA 1.713 56.418 54.840 -0.224 0.000 0.748 76 L CB -0.629 41.093 42.059 -0.562 0.000 0.891 76 L HN 0.253 nan 8.230 nan 0.000 0.431 77 K N -0.328 119.910 120.400 -0.269 0.000 2.439 77 K HA -0.089 4.230 4.320 -0.001 0.000 0.197 77 K C 1.607 178.060 176.600 -0.246 0.000 1.041 77 K CA 0.481 56.632 56.287 -0.227 0.000 0.970 77 K CB 0.112 32.525 32.500 -0.146 0.000 0.773 77 K HN 0.179 nan 8.250 nan 0.000 0.479 78 K N 0.959 121.217 120.400 -0.236 0.000 2.444 78 K HA 0.031 4.350 4.320 -0.001 0.000 0.193 78 K C 0.005 176.338 176.600 -0.445 0.000 1.024 78 K CA 0.176 56.349 56.287 -0.189 0.000 1.077 78 K CB 0.185 32.653 32.500 -0.054 0.000 0.833 78 K HN 0.071 nan 8.250 nan 0.000 0.517 79 K N 0.436 120.379 120.400 -0.761 0.000 3.264 79 K HA -0.291 4.028 4.320 -0.001 0.000 0.267 79 K C 0.793 176.631 176.600 -1.271 0.000 0.886 79 K CA 0.443 55.655 56.287 -1.791 0.000 0.665 79 K CB -1.604 29.864 32.500 -1.721 0.000 1.447 79 K HN 0.547 nan 8.250 nan 0.000 0.464 80 G N -0.637 107.785 108.800 -0.630 0.000 2.481 80 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.200 80 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.200 80 G C -0.127 174.196 174.900 -0.961 0.000 1.012 80 G CA -0.082 44.653 45.100 -0.609 0.000 0.676 80 G HN 0.562 nan 8.290 nan 0.000 0.488 81 H N 1.610 120.453 119.070 -0.377 0.000 2.553 81 H HA 0.449 5.004 4.556 -0.001 0.000 0.222 81 H C 0.907 176.145 175.328 -0.150 0.000 1.779 81 H CA 0.261 56.154 56.048 -0.258 0.000 1.241 81 H CB -0.487 29.176 29.762 -0.166 0.000 1.647 81 H HN 0.733 nan 8.280 nan 0.000 0.523 82 H N -0.562 118.517 119.070 0.015 0.000 2.505 82 H HA 0.198 4.753 4.556 -0.001 0.000 0.260 82 H C -0.020 175.331 175.328 0.039 0.000 1.168 82 H CA -0.315 55.745 56.048 0.019 0.000 0.945 82 H CB 0.373 30.141 29.762 0.011 0.000 1.800 82 H HN 0.338 nan 8.280 nan 0.000 0.586 83 E N 1.873 122.206 120.200 0.223 0.000 2.015 83 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 83 E C 2.432 179.103 176.600 0.119 0.000 0.991 83 E CA 1.499 57.996 56.400 0.161 0.000 0.802 83 E CB -0.112 29.639 29.700 0.085 0.000 0.759 83 E HN 0.564 nan 8.360 nan 0.000 0.447 84 A N 0.755 123.630 122.820 0.091 0.000 2.019 84 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 84 A C 1.800 179.427 177.584 0.070 0.000 1.164 84 A CA 1.662 53.740 52.037 0.068 0.000 0.644 84 A CB -0.359 18.671 19.000 0.050 0.000 0.805 84 A HN 0.104 nan 8.150 nan 0.000 0.449 85 E N -0.986 119.266 120.200 0.087 0.000 2.102 85 E HA 0.055 4.404 4.350 -0.001 0.000 0.190 85 E C 1.720 178.366 176.600 0.078 0.000 0.971 85 E CA 0.406 56.852 56.400 0.077 0.000 0.821 85 E CB -0.277 29.468 29.700 0.076 0.000 0.777 85 E HN 0.399 nan 8.360 nan 0.000 0.460 86 L N 0.612 121.887 121.223 0.086 0.000 2.376 86 L HA -0.048 4.291 4.340 -0.001 0.000 0.219 86 L C 1.801 178.703 176.870 0.054 0.000 1.133 86 L CA 1.411 56.282 54.840 0.052 0.000 0.816 86 L CB -0.438 41.635 42.059 0.023 0.000 0.933 86 L HN 0.133 nan 8.230 nan 0.000 0.449 87 T N 0.328 114.924 114.554 0.070 0.000 2.668 87 T HA -0.075 4.275 4.350 -0.001 0.000 0.262 87 T C -0.495 174.249 174.700 0.074 0.000 1.045 87 T CA 1.683 63.825 62.100 0.069 0.000 1.152 87 T CB -0.982 67.925 68.868 0.065 0.000 0.864 87 T HN 0.227 nan 8.240 nan 0.000 0.419 88 P HA -0.046 nan 4.420 nan 0.000 0.216 88 P C 1.587 178.952 177.300 0.108 0.000 1.150 88 P CA 0.712 63.859 63.100 0.078 0.000 0.843 88 P CB -0.159 31.587 31.700 0.077 0.000 0.787 89 L N -0.510 120.780 121.223 0.111 0.000 2.056 89 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 89 L C 2.310 179.267 176.870 0.144 0.000 1.078 89 L CA 1.956 56.874 54.840 0.130 0.000 0.749 89 L CB -1.427 40.675 42.059 0.072 0.000 0.901 89 L HN -0.112 nan 8.230 nan 0.000 0.433 90 A N -1.845 121.045 122.820 0.117 0.000 2.067 90 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 90 A C 2.118 179.788 177.584 0.142 0.000 1.156 90 A CA 0.977 53.137 52.037 0.205 0.000 0.683 90 A CB -0.303 18.791 19.000 0.157 0.000 0.808 90 A HN 0.567 nan 8.150 nan 0.000 0.455 91 Q N 0.043 119.892 119.800 0.082 0.000 1.916 91 Q HA -0.160 4.180 4.340 -0.001 0.000 0.203 91 Q C 2.598 178.554 176.000 -0.072 0.000 0.983 91 Q CA 2.103 57.912 55.803 0.009 0.000 0.846 91 Q CB -0.346 28.412 28.738 0.034 0.000 0.909 91 Q HN 0.790 nan 8.270 nan 0.000 0.427 92 S N 0.367 116.042 115.700 -0.040 0.000 2.378 92 S HA -0.295 4.175 4.470 -0.001 0.000 0.229 92 S C 1.701 176.060 174.600 -0.401 0.000 1.052 92 S CA 2.081 60.148 58.200 -0.222 0.000 1.084 92 S CB -0.722 62.424 63.200 -0.089 0.000 0.950 92 S HN 0.436 nan 8.310 nan 0.000 0.440 93 H N 1.293 120.264 119.070 -0.166 0.000 2.524 93 H HA 0.456 5.012 4.556 -0.001 0.000 0.282 93 H C 2.311 177.472 175.328 -0.278 0.000 1.016 93 H CA 0.916 56.928 56.048 -0.061 0.000 1.270 93 H CB -0.453 29.421 29.762 0.188 0.000 1.394 93 H HN 0.614 nan 8.280 nan 0.000 0.568 94 A N -0.265 122.289 122.820 -0.443 0.000 1.911 94 A HA -0.073 4.247 4.320 -0.001 0.000 0.212 94 A C 2.334 179.185 177.584 -1.223 0.000 1.189 94 A CA 1.601 52.946 52.037 -1.154 0.000 0.639 94 A CB -0.440 17.739 19.000 -1.369 0.000 0.839 94 A HN 0.500 nan 8.150 nan 0.000 0.449 95 T N -3.725 110.360 114.554 -0.782 0.000 3.015 95 T HA 0.197 4.547 4.350 -0.001 0.000 0.250 95 T C 1.558 176.081 174.700 -0.295 0.000 1.057 95 T CA 1.116 62.938 62.100 -0.463 0.000 1.066 95 T CB 0.186 68.934 68.868 -0.200 0.000 0.959 95 T HN 0.396 nan 8.240 nan 0.000 0.488 96 K N -0.683 119.495 120.400 -0.369 0.000 2.353 96 K HA 0.161 4.481 4.320 -0.001 0.000 0.206 96 K C 1.992 178.445 176.600 -0.246 0.000 1.191 96 K CA -0.007 56.083 56.287 -0.328 0.000 0.897 96 K CB 0.242 32.473 32.500 -0.448 0.000 1.283 96 K HN 0.194 nan 8.250 nan 0.000 0.477 97 H N 1.610 120.526 119.070 -0.256 0.000 2.529 97 H HA 0.116 4.672 4.556 -0.001 0.000 0.277 97 H C -0.148 175.050 175.328 -0.216 0.000 0.999 97 H CA 0.732 56.609 56.048 -0.285 0.000 1.256 97 H CB 0.248 29.738 29.762 -0.453 0.000 1.402 97 H HN 0.087 nan 8.280 nan 0.000 0.566 98 K N 0.303 120.624 120.400 -0.132 0.000 3.257 98 K HA -0.138 4.181 4.320 -0.001 0.000 0.270 98 K C -0.619 175.931 176.600 -0.083 0.000 0.984 98 K CA 0.211 56.400 56.287 -0.164 0.000 0.739 98 K CB -2.422 30.000 32.500 -0.130 0.000 1.351 98 K HN 0.272 nan 8.250 nan 0.000 0.463 99 I N 1.672 122.248 120.570 0.009 0.000 2.337 99 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 99 I C -1.500 174.654 176.117 0.062 0.000 1.046 99 I CA -2.815 58.555 61.300 0.115 0.000 1.324 99 I CB 0.033 38.251 38.000 0.362 0.000 1.409 99 I HN -0.017 nan 8.210 nan 0.000 0.494 100 P HA -0.001 nan 4.420 nan 0.000 0.270 100 P C 1.210 178.479 177.300 -0.052 0.000 1.223 100 P CA -0.151 62.855 63.100 -0.157 0.000 0.785 100 P CB 0.970 32.414 31.700 -0.426 0.000 0.923 101 V N 0.787 120.683 119.914 -0.030 0.000 2.427 101 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 101 V C 2.191 178.188 176.094 -0.162 0.000 1.051 101 V CA 2.108 64.324 62.300 -0.140 0.000 1.048 101 V CB -1.303 30.365 31.823 -0.258 0.000 0.666 101 V HN 0.336 nan 8.190 nan 0.000 0.456 102 K N 0.228 120.507 120.400 -0.202 0.000 2.144 102 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 102 K C 1.874 178.092 176.600 -0.637 0.000 1.047 102 K CA 2.564 58.619 56.287 -0.386 0.000 0.927 102 K CB -1.079 31.242 32.500 -0.299 0.000 0.716 102 K HN 0.767 nan 8.250 nan 0.000 0.454 103 Y N -0.347 119.711 120.300 -0.405 0.000 2.242 103 Y HA -0.151 4.399 4.550 -0.001 0.000 0.291 103 Y C 2.013 177.888 175.900 -0.042 0.000 1.137 103 Y CA 0.592 58.631 58.100 -0.102 0.000 1.181 103 Y CB 0.019 38.580 38.460 0.168 0.000 0.989 103 Y HN -0.026 nan 8.280 nan 0.000 0.527 104 L N -0.020 121.267 121.223 0.107 0.000 2.083 104 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 104 L C 2.366 179.255 176.870 0.031 0.000 1.083 104 L CA 1.413 56.311 54.840 0.096 0.000 0.752 104 L CB -0.410 41.656 42.059 0.010 0.000 0.899 104 L HN 0.279 nan 8.230 nan 0.000 0.433 105 E N 0.422 120.538 120.200 -0.141 0.000 2.072 105 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 105 E C 2.174 178.738 176.600 -0.058 0.000 0.985 105 E CA 1.221 57.521 56.400 -0.167 0.000 0.801 105 E CB -0.145 29.358 29.700 -0.328 0.000 0.750 105 E HN 0.424 nan 8.360 nan 0.000 0.452 106 F N 0.277 120.209 119.950 -0.030 0.000 2.134 106 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 106 F C 2.418 178.214 175.800 -0.008 0.000 1.097 106 F CA 0.425 58.339 58.000 -0.144 0.000 1.264 106 F CB -0.089 38.674 39.000 -0.395 0.000 1.001 106 F HN 0.121 nan 8.300 nan 0.000 0.479 107 I N -0.512 120.195 120.570 0.228 0.000 2.315 107 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 107 I C 2.313 178.499 176.117 0.115 0.000 1.117 107 I CA 1.069 62.461 61.300 0.153 0.000 1.404 107 I CB -0.144 37.953 38.000 0.160 0.000 1.071 107 I HN 0.006 nan 8.210 nan 0.000 0.419 108 S N 0.315 116.087 115.700 0.119 0.000 2.370 108 S HA -0.237 4.233 4.470 -0.001 0.000 0.226 108 S C 1.895 176.560 174.600 0.109 0.000 1.033 108 S CA 1.416 59.678 58.200 0.104 0.000 1.011 108 S CB -0.322 62.941 63.200 0.104 0.000 0.852 108 S HN 0.500 nan 8.310 nan 0.000 0.457 109 E N 1.059 121.338 120.200 0.132 0.000 2.028 109 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 109 E C 2.375 179.040 176.600 0.109 0.000 0.988 109 E CA 1.004 57.489 56.400 0.141 0.000 0.799 109 E CB -0.250 29.569 29.700 0.198 0.000 0.755 109 E HN 0.435 nan 8.360 nan 0.000 0.447 110 A N 1.491 124.374 122.820 0.105 0.000 1.873 110 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 110 A C 2.233 179.825 177.584 0.015 0.000 1.193 110 A CA 1.772 53.835 52.037 0.043 0.000 0.629 110 A CB -0.906 18.112 19.000 0.029 0.000 0.826 110 A HN 0.281 nan 8.150 nan 0.000 0.447 111 I N -0.473 120.115 120.570 0.031 0.000 2.151 111 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 111 I C 2.357 178.469 176.117 -0.009 0.000 1.080 111 I CA 1.620 62.932 61.300 0.020 0.000 1.339 111 I CB -0.358 37.678 38.000 0.060 0.000 1.039 111 I HN 0.328 nan 8.210 nan 0.000 0.409 112 I N 0.037 120.629 120.570 0.035 0.000 2.315 112 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 112 I C 2.609 178.738 176.117 0.020 0.000 1.117 112 I CA 1.375 62.714 61.300 0.064 0.000 1.404 112 I CB -0.327 37.794 38.000 0.201 0.000 1.071 112 I HN 0.303 nan 8.210 nan 0.000 0.419 113 Q N 0.005 119.821 119.800 0.027 0.000 2.084 113 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 113 Q C 2.396 178.364 176.000 -0.054 0.000 0.978 113 Q CA 1.626 57.434 55.803 0.009 0.000 0.844 113 Q CB -0.085 28.658 28.738 0.008 0.000 0.898 113 Q HN 0.381 nan 8.270 nan 0.000 0.426 114 V N 1.072 120.936 119.914 -0.084 0.000 2.343 114 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 114 V C 2.174 178.166 176.094 -0.171 0.000 1.051 114 V CA 1.549 63.776 62.300 -0.122 0.000 1.036 114 V CB -0.600 31.166 31.823 -0.095 0.000 0.654 114 V HN 0.349 nan 8.190 nan 0.000 0.451 115 L N -0.657 120.410 121.223 -0.259 0.000 2.083 115 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 115 L C 2.760 179.390 176.870 -0.400 0.000 1.083 115 L CA 1.405 55.971 54.840 -0.457 0.000 0.752 115 L CB -0.654 40.789 42.059 -1.027 0.000 0.899 115 L HN 0.321 nan 8.230 nan 0.000 0.433 116 Q N -0.180 119.486 119.800 -0.223 0.000 2.083 116 Q HA -0.121 4.219 4.340 -0.001 0.000 0.198 116 Q C 2.471 178.471 176.000 -0.000 0.000 0.969 116 Q CA 1.698 57.566 55.803 0.108 0.000 0.838 116 Q CB -0.019 28.850 28.738 0.219 0.000 0.900 116 Q HN 0.461 nan 8.270 nan 0.000 0.436 117 S N 0.864 116.520 115.700 -0.074 0.000 2.356 117 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 117 S C 1.772 176.267 174.600 -0.176 0.000 1.032 117 S CA 1.305 59.443 58.200 -0.103 0.000 1.005 117 S CB -0.016 63.111 63.200 -0.123 0.000 0.867 117 S HN 0.309 nan 8.310 nan 0.000 0.449 118 K N -0.260 119.961 120.400 -0.298 0.000 2.334 118 K HA 0.120 4.440 4.320 -0.001 0.000 0.195 118 K C -0.041 176.112 176.600 -0.745 0.000 1.045 118 K CA 0.531 56.487 56.287 -0.552 0.000 1.004 118 K CB 0.296 32.334 32.500 -0.770 0.000 0.837 118 K HN 0.356 nan 8.250 nan 0.000 0.510 119 H N -0.328 118.733 119.070 -0.015 0.000 2.616 119 H HA 0.164 4.719 4.556 -0.001 0.000 0.229 119 H C -2.291 173.107 175.328 0.118 0.000 1.418 119 H CA -1.765 54.304 56.048 0.036 0.000 1.248 119 H CB 0.842 30.616 29.762 0.019 0.000 1.822 119 H HN 0.014 nan 8.280 nan 0.000 0.522 120 P HA -0.093 nan 4.420 nan 0.000 0.220 120 P C 1.812 179.199 177.300 0.145 0.000 1.148 120 P CA 1.155 64.347 63.100 0.152 0.000 0.803 120 P CB 0.149 31.895 31.700 0.075 0.000 0.782 121 G N 0.146 109.025 108.800 0.132 0.000 2.394 121 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.215 121 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.215 121 G C 0.844 175.816 174.900 0.119 0.000 1.165 121 G CA 0.709 45.871 45.100 0.103 0.000 0.784 121 G HN 0.231 nan 8.290 nan 0.000 0.535 122 D N -1.347 119.154 120.400 0.169 0.000 2.350 122 D HA 0.144 4.784 4.640 -0.001 0.000 0.213 122 D C -0.057 176.395 176.300 0.254 0.000 1.031 122 D CA -0.035 54.065 54.000 0.167 0.000 0.861 122 D CB 0.257 41.134 40.800 0.128 0.000 0.926 122 D HN 0.205 nan 8.370 nan 0.000 0.520 123 F N 1.137 121.124 119.950 0.062 0.000 2.530 123 F HA 0.464 4.990 4.527 -0.001 0.000 0.318 123 F C 0.729 176.553 175.800 0.040 0.000 1.356 123 F CA -0.862 57.173 58.000 0.059 0.000 1.135 123 F CB 0.251 39.304 39.000 0.088 0.000 1.315 123 F HN -0.199 nan 8.300 nan 0.000 0.549 124 G N 0.338 109.063 108.800 -0.125 0.000 2.543 124 G HA2 0.418 4.377 3.960 -0.001 0.000 0.290 124 G HA3 0.418 4.377 3.960 -0.001 0.000 0.290 124 G C 1.048 175.804 174.900 -0.241 0.000 1.310 124 G CA -0.111 44.913 45.100 -0.128 0.000 1.025 124 G HN 0.470 nan 8.290 nan 0.000 0.502 125 A N -0.706 122.021 122.820 -0.156 0.000 1.997 125 A HA -0.141 4.179 4.320 -0.001 0.000 0.221 125 A C 1.913 179.401 177.584 -0.161 0.000 1.172 125 A CA 2.542 54.493 52.037 -0.144 0.000 0.645 125 A CB -0.391 18.558 19.000 -0.084 0.000 0.813 125 A HN 0.526 nan 8.150 nan 0.000 0.454 126 D N -0.728 119.581 120.400 -0.151 0.000 2.197 126 D HA 0.161 4.800 4.640 -0.001 0.000 0.212 126 D C 2.347 178.548 176.300 -0.164 0.000 0.963 126 D CA 1.324 55.247 54.000 -0.128 0.000 0.864 126 D CB -0.680 40.071 40.800 -0.081 0.000 1.009 126 D HN 0.370 nan 8.370 nan 0.000 0.479 127 A N 1.123 123.819 122.820 -0.206 0.000 1.908 127 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 127 A C 2.100 179.425 177.584 -0.432 0.000 1.181 127 A CA 1.609 53.521 52.037 -0.208 0.000 0.627 127 A CB -0.704 18.241 19.000 -0.092 0.000 0.818 127 A HN 0.194 nan 8.150 nan 0.000 0.445 128 Q N -1.000 118.338 119.800 -0.771 0.000 1.895 128 Q HA -0.174 4.165 4.340 -0.001 0.000 0.217 128 Q C 2.299 178.150 176.000 -0.247 0.000 1.003 128 Q CA 1.608 56.993 55.803 -0.697 0.000 0.871 128 Q CB -0.713 27.704 28.738 -0.535 0.000 0.941 128 Q HN 0.654 nan 8.270 nan 0.000 0.421 129 G N 0.368 109.063 108.800 -0.175 0.000 2.469 129 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 129 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 129 G C 1.464 176.298 174.900 -0.111 0.000 1.136 129 G CA 1.200 46.234 45.100 -0.110 0.000 0.759 129 G HN 0.469 nan 8.290 nan 0.000 0.562 130 A N 0.444 123.191 122.820 -0.122 0.000 1.859 130 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 130 A C 2.361 179.871 177.584 -0.123 0.000 1.198 130 A CA 2.631 54.586 52.037 -0.138 0.000 0.629 130 A CB -0.499 18.444 19.000 -0.095 0.000 0.830 130 A HN 0.423 nan 8.150 nan 0.000 0.446 131 M N 0.183 119.775 119.600 -0.013 0.000 2.080 131 M HA -0.122 4.358 4.480 -0.001 0.000 0.260 131 M C 2.340 178.672 176.300 0.054 0.000 1.068 131 M CA 2.459 57.814 55.300 0.092 0.000 1.109 131 M CB -0.536 32.270 32.600 0.344 0.000 1.342 131 M HN 0.476 nan 8.290 nan 0.000 0.405 132 S N -0.536 115.189 115.700 0.042 0.000 2.402 132 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 132 S C 2.029 176.624 174.600 -0.008 0.000 1.021 132 S CA 1.280 59.500 58.200 0.034 0.000 0.974 132 S CB -0.313 62.906 63.200 0.032 0.000 0.800 132 S HN 0.581 nan 8.310 nan 0.000 0.484 133 K N 0.635 120.998 120.400 -0.062 0.000 2.001 133 K HA 0.047 4.367 4.320 -0.001 0.000 0.208 133 K C 2.514 179.033 176.600 -0.135 0.000 1.048 133 K CA 1.120 57.341 56.287 -0.109 0.000 0.932 133 K CB -0.527 31.872 32.500 -0.168 0.000 0.715 133 K HN 0.457 nan 8.250 nan 0.000 0.437 134 A N 1.416 124.113 122.820 -0.206 0.000 1.908 134 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 134 A C 2.121 179.711 177.584 0.010 0.000 1.181 134 A CA 1.428 53.343 52.037 -0.202 0.000 0.627 134 A CB -0.654 18.193 19.000 -0.254 0.000 0.818 134 A HN 0.192 nan 8.150 nan 0.000 0.445 135 L N -0.481 120.759 121.223 0.028 0.000 2.109 135 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 135 L C 2.537 179.492 176.870 0.141 0.000 1.086 135 L CA 1.512 56.416 54.840 0.107 0.000 0.760 135 L CB -0.651 41.455 42.059 0.079 0.000 0.910 135 L HN 0.562 nan 8.230 nan 0.000 0.437 136 E N 0.423 120.658 120.200 0.058 0.000 2.204 136 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 136 E C 2.106 178.725 176.600 0.031 0.000 0.989 136 E CA 0.873 57.294 56.400 0.035 0.000 0.824 136 E CB -0.350 29.351 29.700 0.001 0.000 0.756 136 E HN 0.304 nan 8.360 nan 0.000 0.477 137 L N 1.042 122.301 121.223 0.059 0.000 2.012 137 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 137 L C 2.188 179.120 176.870 0.104 0.000 1.073 137 L CA 1.683 56.578 54.840 0.092 0.000 0.748 137 L CB -0.680 41.454 42.059 0.126 0.000 0.891 137 L HN 0.159 nan 8.230 nan 0.000 0.431 138 F N 0.496 120.439 119.950 -0.012 0.000 2.095 138 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 138 F C 2.544 178.271 175.800 -0.121 0.000 1.104 138 F CA 1.815 59.748 58.000 -0.111 0.000 1.232 138 F CB -0.279 38.643 39.000 -0.130 0.000 0.987 138 F HN 0.018 nan 8.300 nan 0.000 0.475 139 R N 0.511 120.826 120.500 -0.308 0.000 2.073 139 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 139 R C 2.030 178.113 176.300 -0.362 0.000 1.134 139 R CA 1.920 57.787 56.100 -0.389 0.000 0.952 139 R CB -1.080 29.132 30.300 -0.145 0.000 0.850 139 R HN 0.493 nan 8.270 nan 0.000 0.433 140 N N 0.386 118.961 118.700 -0.208 0.000 2.061 140 N HA -0.178 4.562 4.740 -0.001 0.000 0.193 140 N C 1.208 176.620 175.510 -0.164 0.000 1.030 140 N CA 1.482 54.444 53.050 -0.147 0.000 0.856 140 N CB -0.116 38.330 38.487 -0.069 0.000 1.023 140 N HN 0.163 nan 8.380 nan 0.000 0.424 141 D N 0.275 120.575 120.400 -0.166 0.000 2.144 141 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 141 D C 1.993 178.147 176.300 -0.244 0.000 0.978 141 D CA 0.801 54.724 54.000 -0.128 0.000 0.833 141 D CB -0.065 40.732 40.800 -0.006 0.000 0.961 141 D HN 0.225 nan 8.370 nan 0.000 0.470 142 M N 0.560 119.880 119.600 -0.468 0.000 2.067 142 M HA -0.068 4.412 4.480 -0.001 0.000 0.260 142 M C 2.383 178.350 176.300 -0.554 0.000 1.069 142 M CA 0.994 55.950 55.300 -0.572 0.000 1.117 142 M CB -1.143 30.968 32.600 -0.814 0.000 1.334 142 M HN -0.003 nan 8.290 nan 0.000 0.407 143 A N 0.515 123.013 122.820 -0.538 0.000 1.915 143 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 143 A C 2.417 179.917 177.584 -0.140 0.000 1.198 143 A CA 2.867 54.666 52.037 -0.397 0.000 0.647 143 A CB -1.160 17.695 19.000 -0.242 0.000 0.825 143 A HN 0.547 nan 8.150 nan 0.000 0.456 144 A N -1.092 121.670 122.820 -0.096 0.000 1.883 144 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 144 A C 2.176 179.794 177.584 0.056 0.000 1.186 144 A CA 1.998 54.028 52.037 -0.013 0.000 0.624 144 A CB -0.406 18.580 19.000 -0.024 0.000 0.822 144 A HN 0.362 nan 8.150 nan 0.000 0.444 145 K N -1.089 119.355 120.400 0.074 0.000 2.097 145 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 145 K C 1.799 178.580 176.600 0.302 0.000 1.050 145 K CA 1.296 57.677 56.287 0.158 0.000 0.938 145 K CB -0.510 32.072 32.500 0.137 0.000 0.718 145 K HN 0.754 nan 8.250 nan 0.000 0.442 146 Y N 1.271 121.611 120.300 0.067 0.000 2.036 146 Y HA -0.290 4.260 4.550 -0.001 0.000 0.273 146 Y C 2.572 178.581 175.900 0.183 0.000 1.135 146 Y CA 1.201 59.396 58.100 0.159 0.000 1.106 146 Y CB -0.108 38.398 38.460 0.077 0.000 0.976 146 Y HN 0.036 nan 8.280 nan 0.000 0.483 147 K N 0.160 120.726 120.400 0.276 0.000 2.097 147 K HA -0.359 3.960 4.320 -0.001 0.000 0.214 147 K C 1.951 178.590 176.600 0.065 0.000 1.052 147 K CA 2.333 58.700 56.287 0.133 0.000 0.932 147 K CB -0.387 32.162 32.500 0.082 0.000 0.716 147 K HN 0.482 nan 8.250 nan 0.000 0.455 148 E N 0.797 121.043 120.200 0.077 0.000 2.072 148 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 148 E C 2.093 178.705 176.600 0.020 0.000 0.982 148 E CA 0.584 57.010 56.400 0.042 0.000 0.803 148 E CB -0.033 29.706 29.700 0.065 0.000 0.755 148 E HN 0.241 nan 8.360 nan 0.000 0.453 149 L N -0.029 121.248 121.223 0.090 0.000 2.191 149 L HA -0.017 4.323 4.340 -0.001 0.000 0.212 149 L C 1.147 177.851 176.870 -0.277 0.000 1.103 149 L CA 0.973 55.874 54.840 0.102 0.000 0.769 149 L CB -0.275 42.025 42.059 0.403 0.000 0.908 149 L HN 0.562 nan 8.230 nan 0.000 0.438 150 G N -0.475 108.143 108.800 -0.302 0.000 2.526 150 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.225 150 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.225 150 G C -0.471 174.079 174.900 -0.584 0.000 1.120 150 G CA -0.609 44.248 45.100 -0.404 0.000 0.904 150 G HN 0.088 nan 8.290 nan 0.000 0.498 151 F N -0.872 119.055 119.950 -0.037 0.000 2.611 151 F HA 0.646 5.172 4.527 -0.000 0.000 0.324 151 F C 0.856 176.664 175.800 0.014 0.000 1.061 151 F CA -0.979 56.982 58.000 -0.066 0.000 0.954 151 F CB 1.215 40.080 39.000 -0.225 0.000 1.301 151 F HN 0.168 nan 8.300 nan 0.000 0.482 152 Q N 2.067 122.016 119.800 0.248 0.000 2.524 152 Q HA -0.151 4.188 4.340 -0.001 0.000 0.241 152 Q C 0.141 176.233 176.000 0.153 0.000 1.234 152 Q CA 0.586 56.486 55.803 0.162 0.000 0.852 152 Q CB -0.546 28.277 28.738 0.142 0.000 0.965 152 Q HN 0.907 nan 8.270 nan 0.000 0.331 153 G N 0.000 108.856 108.800 0.093 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.136 45.100 0.060 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925