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 1wnv_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGA LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 7 G C 0.000 174.886 174.900 -0.024 0.000 0.946 7 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 8 L N 1.185 122.390 121.223 -0.031 0.000 2.046 8 L HA 0.172 4.524 4.340 0.020 0.000 0.208 8 L C 2.966 179.790 176.870 -0.076 0.000 1.077 8 L CA 3.425 58.236 54.840 -0.049 0.000 0.747 8 L CB -0.696 41.335 42.059 -0.047 0.000 0.896 8 L HN 0.897 nan 8.230 nan 0.000 0.432 9 A N -1.125 121.664 122.820 -0.052 0.000 1.883 9 A HA -0.173 4.160 4.320 0.020 0.000 0.217 9 A C 2.284 179.847 177.584 -0.035 0.000 1.186 9 A CA 2.172 54.185 52.037 -0.040 0.000 0.624 9 A CB -1.171 17.848 19.000 0.031 0.000 0.822 9 A HN 0.302 nan 8.150 nan 0.000 0.444 10 V N -0.178 119.727 119.914 -0.016 0.000 2.295 10 V HA -0.262 3.870 4.120 0.020 0.000 0.246 10 V C 2.533 178.613 176.094 -0.023 0.000 1.049 10 V CA 2.368 64.664 62.300 -0.008 0.000 1.024 10 V CB -0.675 31.146 31.823 -0.003 0.000 0.648 10 V HN 0.777 nan 8.190 nan 0.000 0.447 11 E N -0.136 120.041 120.200 -0.038 0.000 2.110 11 E HA -0.212 4.150 4.350 0.020 0.000 0.193 11 E C 2.234 178.799 176.600 -0.059 0.000 0.988 11 E CA 1.217 57.593 56.400 -0.040 0.000 0.804 11 E CB -0.132 29.547 29.700 -0.036 0.000 0.745 11 E HN 0.547 nan 8.360 nan 0.000 0.458 12 L N 0.749 121.898 121.223 -0.123 0.000 2.012 12 L HA -0.221 4.131 4.340 0.020 0.000 0.210 12 L C 2.781 179.631 176.870 -0.033 0.000 1.073 12 L CA 1.493 56.216 54.840 -0.194 0.000 0.748 12 L CB -0.395 41.282 42.059 -0.637 0.000 0.891 12 L HN 0.121 nan 8.230 nan 0.000 0.431 13 K N -0.234 120.175 120.400 0.015 0.000 2.026 13 K HA -0.223 4.109 4.320 0.020 0.000 0.208 13 K C 2.131 178.747 176.600 0.026 0.000 1.048 13 K CA 1.590 57.938 56.287 0.103 0.000 0.929 13 K CB 0.008 32.563 32.500 0.092 0.000 0.713 13 K HN 0.386 nan 8.250 nan 0.000 0.439 14 Q N -0.158 119.641 119.800 -0.001 0.000 2.123 14 Q HA -0.097 4.255 4.340 0.020 0.000 0.199 14 Q C 2.102 178.085 176.000 -0.030 0.000 0.966 14 Q CA 1.675 57.467 55.803 -0.018 0.000 0.845 14 Q CB 0.039 28.767 28.738 -0.017 0.000 0.907 14 Q HN 0.390 nan 8.270 nan 0.000 0.439 15 S N -0.006 115.679 115.700 -0.025 0.000 2.481 15 S HA -0.079 4.403 4.470 0.020 0.000 0.231 15 S C 1.817 176.385 174.600 -0.053 0.000 0.996 15 S CA 1.257 59.439 58.200 -0.030 0.000 0.942 15 S CB -0.239 62.950 63.200 -0.019 0.000 0.768 15 S HN 0.433 nan 8.310 nan 0.000 0.520 16 T N -2.701 111.814 114.554 -0.066 0.000 3.044 16 T HA 0.632 4.994 4.350 0.020 0.000 0.260 16 T C 1.667 176.186 174.700 -0.302 0.000 1.019 16 T CA 0.251 62.217 62.100 -0.224 0.000 0.921 16 T CB 0.210 68.963 68.868 -0.191 0.000 1.053 16 T HN 0.391 nan 8.240 nan 0.000 0.533 17 A N 2.502 125.233 122.820 -0.148 0.000 1.917 17 A HA -0.223 4.109 4.320 0.020 0.000 0.219 17 A C 2.443 179.954 177.584 -0.120 0.000 1.182 17 A CA 1.980 53.950 52.037 -0.112 0.000 0.633 17 A CB -0.799 18.161 19.000 -0.067 0.000 0.819 17 A HN 0.741 nan 8.150 nan 0.000 0.448 18 Q N -0.839 118.881 119.800 -0.134 0.000 2.187 18 Q HA 0.109 4.462 4.340 0.020 0.000 0.199 18 Q C 2.012 177.914 176.000 -0.164 0.000 0.957 18 Q CA 1.326 57.058 55.803 -0.118 0.000 0.857 18 Q CB -0.397 28.289 28.738 -0.088 0.000 0.929 18 Q HN 0.482 nan 8.270 nan 0.000 0.453 19 A N 1.231 123.900 122.820 -0.251 0.000 1.930 19 A HA -0.219 4.113 4.320 0.020 0.000 0.217 19 A C 2.097 179.491 177.584 -0.317 0.000 1.175 19 A CA 1.473 53.327 52.037 -0.306 0.000 0.627 19 A CB -1.039 17.710 19.000 -0.419 0.000 0.815 19 A HN 0.664 nan 8.150 nan 0.000 0.443 20 H N -0.168 118.613 119.070 -0.482 0.000 2.395 20 H HA -0.094 4.476 4.556 0.023 0.000 0.299 20 H C 1.992 177.240 175.328 -0.133 0.000 1.070 20 H CA 1.757 57.668 56.048 -0.228 0.000 1.356 20 H CB -0.033 29.624 29.762 -0.174 0.000 1.401 20 H HN 0.732 nan 8.280 nan 0.000 0.524 21 E N 0.792 120.942 120.200 -0.084 0.000 2.106 21 E HA -0.132 4.230 4.350 0.020 0.000 0.192 21 E C 2.186 178.598 176.600 -0.315 0.000 0.984 21 E CA 0.775 57.056 56.400 -0.197 0.000 0.806 21 E CB 0.090 29.707 29.700 -0.138 0.000 0.750 21 E HN 0.316 nan 8.360 nan 0.000 0.458 22 K N -0.139 120.147 120.400 -0.190 0.000 2.148 22 K HA -0.082 4.251 4.320 0.020 0.000 0.204 22 K C 2.070 178.618 176.600 -0.087 0.000 1.050 22 K CA 0.934 57.140 56.287 -0.136 0.000 0.942 22 K CB -0.062 32.331 32.500 -0.178 0.000 0.724 22 K HN 0.186 nan 8.250 nan 0.000 0.446 23 A N 1.217 123.980 122.820 -0.096 0.000 2.014 23 A HA -0.145 4.187 4.320 0.020 0.000 0.218 23 A C 1.716 179.203 177.584 -0.161 0.000 1.163 23 A CA 1.169 53.177 52.037 -0.049 0.000 0.652 23 A CB -0.209 18.791 19.000 0.001 0.000 0.808 23 A HN 0.283 nan 8.150 nan 0.000 0.449 24 E N -1.050 119.001 120.200 -0.248 0.000 2.204 24 E HA -0.151 4.211 4.350 0.020 0.000 0.194 24 E C 0.828 177.418 176.600 -0.017 0.000 0.989 24 E CA 0.992 57.275 56.400 -0.196 0.000 0.824 24 E CB -0.166 29.379 29.700 -0.259 0.000 0.756 24 E HN 0.868 nan 8.360 nan 0.000 0.477 25 H N -0.477 118.568 119.070 -0.042 0.000 2.542 25 H HA 0.130 4.697 4.556 0.019 0.000 0.283 25 H C 0.386 175.726 175.328 0.019 0.000 1.059 25 H CA -0.601 55.439 56.048 -0.014 0.000 1.162 25 H CB 0.648 30.405 29.762 -0.008 0.000 1.539 25 H HN -0.019 nan 8.280 nan 0.000 0.543 26 S N 0.056 115.837 115.700 0.135 0.000 2.572 26 S HA -0.034 4.448 4.470 0.020 0.000 0.279 26 S C 1.456 176.133 174.600 0.128 0.000 1.341 26 S CA -0.194 58.108 58.200 0.171 0.000 1.043 26 S CB 1.637 64.951 63.200 0.190 0.000 0.887 26 S HN 0.157 nan 8.310 nan 0.000 0.516 27 T N 2.306 116.949 114.554 0.149 0.000 2.684 27 T HA -0.098 4.264 4.350 0.020 0.000 0.267 27 T C 1.167 175.939 174.700 0.121 0.000 1.036 27 T CA 1.842 64.010 62.100 0.113 0.000 1.148 27 T CB -0.627 68.308 68.868 0.112 0.000 0.863 27 T HN 0.659 nan 8.240 nan 0.000 0.436 28 F N 1.055 121.042 119.950 0.062 0.000 2.075 28 F HA -0.086 4.447 4.527 0.011 0.000 0.297 28 F C 2.300 178.128 175.800 0.046 0.000 1.113 28 F CA 1.386 59.436 58.000 0.084 0.000 1.218 28 F CB -0.289 38.815 39.000 0.175 0.000 0.984 28 F HN 0.014 nan 8.300 nan 0.000 0.472 29 M N -0.287 119.366 119.600 0.088 0.000 2.200 29 M HA -0.108 4.384 4.480 0.020 0.000 0.265 29 M C 2.564 178.812 176.300 -0.087 0.000 1.066 29 M CA 1.681 56.929 55.300 -0.087 0.000 1.127 29 M CB -0.706 31.714 32.600 -0.300 0.000 1.379 29 M HN 0.240 nan 8.290 nan 0.000 0.420 30 S N -0.109 115.566 115.700 -0.042 0.000 2.356 30 S HA -0.182 4.300 4.470 0.020 0.000 0.223 30 S C 1.651 176.213 174.600 -0.064 0.000 1.032 30 S CA 1.954 60.140 58.200 -0.024 0.000 1.005 30 S CB -0.448 62.758 63.200 0.010 0.000 0.867 30 S HN 0.505 nan 8.310 nan 0.000 0.449 31 D N 0.873 121.216 120.400 -0.095 0.000 2.117 31 D HA -0.038 4.614 4.640 0.020 0.000 0.198 31 D C 1.927 178.145 176.300 -0.136 0.000 0.982 31 D CA 0.841 54.772 54.000 -0.116 0.000 0.828 31 D CB -0.613 40.114 40.800 -0.122 0.000 0.967 31 D HN 0.349 nan 8.370 nan 0.000 0.464 32 L N 0.638 121.729 121.223 -0.220 0.000 1.989 32 L HA -0.136 4.216 4.340 0.020 0.000 0.211 32 L C 2.161 179.045 176.870 0.022 0.000 1.071 32 L CA 1.558 56.323 54.840 -0.125 0.000 0.749 32 L CB -0.541 41.370 42.059 -0.248 0.000 0.890 32 L HN 0.032 nan 8.230 nan 0.000 0.431 33 L N -1.022 120.187 121.223 -0.023 0.000 2.217 33 L HA -0.158 4.194 4.340 0.020 0.000 0.211 33 L C 2.225 179.089 176.870 -0.011 0.000 1.107 33 L CA 0.956 55.802 54.840 0.010 0.000 0.783 33 L CB -0.462 41.602 42.059 0.009 0.000 0.919 33 L HN 0.261 nan 8.230 nan 0.000 0.442 34 K N -0.050 120.278 120.400 -0.121 0.000 2.459 34 K HA 0.107 4.440 4.320 0.020 0.000 0.193 34 K C 1.193 177.377 176.600 -0.693 0.000 1.030 34 K CA 0.593 56.744 56.287 -0.227 0.000 1.026 34 K CB 0.268 32.688 32.500 -0.135 0.000 0.809 34 K HN 0.382 nan 8.250 nan 0.000 0.504 35 G N 1.687 110.013 108.800 -0.790 0.000 2.144 35 G HA2 -0.271 3.701 3.960 0.020 0.000 0.218 35 G HA3 -0.271 3.701 3.960 0.020 0.000 0.218 35 G C 0.656 175.468 174.900 -0.148 0.000 0.988 35 G CA -0.016 44.554 45.100 -0.882 0.000 0.659 35 G HN 0.278 nan 8.290 nan 0.000 0.522 36 R N -0.606 119.848 120.500 -0.077 0.000 2.240 36 R HA 0.347 4.699 4.340 0.020 0.000 0.203 36 R C 1.853 178.151 176.300 -0.002 0.000 1.011 36 R CA 0.732 56.813 56.100 -0.032 0.000 1.007 36 R CB 0.035 30.297 30.300 -0.063 0.000 0.911 36 R HN 0.479 nan 8.270 nan 0.000 0.468 37 L N -1.453 119.780 121.223 0.017 0.000 2.638 37 L HA 0.543 4.895 4.340 0.020 0.000 0.205 37 L C 0.809 177.488 176.870 -0.318 0.000 1.696 37 L CA -0.488 54.271 54.840 -0.135 0.000 3.037 37 L CB 0.121 42.052 42.059 -0.214 0.000 2.844 37 L HN 0.128 nan 8.230 nan 0.000 0.836 38 G N -1.465 106.915 108.800 -0.700 0.000 2.451 38 G HA2 0.289 4.261 3.960 0.020 0.000 0.292 38 G HA3 0.289 4.261 3.960 0.020 0.000 0.292 38 G C -0.404 174.068 174.900 -0.713 0.000 1.427 38 G CA 0.024 44.637 45.100 -0.812 0.000 0.792 38 G HN 0.114 nan 8.290 nan 0.000 0.498 39 V N 0.739 120.397 119.914 -0.426 0.000 2.469 39 V HA 0.009 4.141 4.120 0.020 0.000 0.251 39 V C 2.822 178.914 176.094 -0.002 0.000 1.064 39 V CA 3.506 65.749 62.300 -0.095 0.000 1.066 39 V CB -0.660 31.171 31.823 0.014 0.000 0.667 39 V HN 1.283 nan 8.190 nan 0.000 0.461 40 A N -0.290 122.497 122.820 -0.055 0.000 1.877 40 A HA -0.249 4.083 4.320 0.020 0.000 0.216 40 A C 1.979 179.572 177.584 0.016 0.000 1.186 40 A CA 2.071 54.096 52.037 -0.020 0.000 0.620 40 A CB -0.594 18.391 19.000 -0.024 0.000 0.822 40 A HN 0.638 nan 8.150 nan 0.000 0.443 41 E N -1.168 119.048 120.200 0.026 0.000 2.106 41 E HA -0.112 4.250 4.350 0.020 0.000 0.192 41 E C 1.630 178.395 176.600 0.274 0.000 0.984 41 E CA 1.215 57.714 56.400 0.164 0.000 0.806 41 E CB -0.349 29.417 29.700 0.110 0.000 0.750 41 E HN 0.672 nan 8.360 nan 0.000 0.458 42 F N 1.118 121.088 119.950 0.033 0.000 2.216 42 F HA -0.182 4.356 4.527 0.019 0.000 0.300 42 F C 1.948 177.776 175.800 0.046 0.000 1.085 42 F CA 1.455 59.508 58.000 0.088 0.000 1.326 42 F CB -0.415 38.617 39.000 0.053 0.000 1.027 42 F HN -0.091 nan 8.300 nan 0.000 0.497 43 T N 1.167 115.649 114.554 -0.121 0.000 2.857 43 T HA -0.088 4.275 4.350 0.020 0.000 0.266 43 T C 2.046 176.591 174.700 -0.259 0.000 1.048 43 T CA 0.949 62.881 62.100 -0.279 0.000 1.139 43 T CB -0.113 68.667 68.868 -0.147 0.000 0.874 43 T HN 0.153 nan 8.240 nan 0.000 0.455 44 R N 0.973 121.405 120.500 -0.113 0.000 2.091 44 R HA 0.009 4.361 4.340 0.020 0.000 0.238 44 R C 2.358 178.571 176.300 -0.145 0.000 1.136 44 R CA 0.802 56.842 56.100 -0.100 0.000 0.959 44 R CB -1.311 28.977 30.300 -0.021 0.000 0.856 44 R HN 0.318 nan 8.270 nan 0.000 0.437 45 L N 1.864 123.031 121.223 -0.093 0.000 1.990 45 L HA -0.205 4.147 4.340 0.020 0.000 0.213 45 L C 2.189 178.898 176.870 -0.269 0.000 1.072 45 L CA 1.911 56.687 54.840 -0.107 0.000 0.755 45 L CB -0.607 41.537 42.059 0.142 0.000 0.889 45 L HN 0.081 nan 8.230 nan 0.000 0.432 46 Q N -0.193 119.339 119.800 -0.446 0.000 2.170 46 Q HA -0.205 4.147 4.340 0.020 0.000 0.203 46 Q C 2.133 177.866 176.000 -0.446 0.000 0.976 46 Q CA 1.705 57.173 55.803 -0.559 0.000 0.858 46 Q CB -0.267 28.017 28.738 -0.755 0.000 0.907 46 Q HN 0.699 nan 8.270 nan 0.000 0.433 47 E N 0.282 120.255 120.200 -0.378 0.000 2.051 47 E HA -0.177 4.186 4.350 0.020 0.000 0.192 47 E C 2.098 178.621 176.600 -0.129 0.000 0.991 47 E CA 0.797 57.037 56.400 -0.267 0.000 0.799 47 E CB 0.109 29.684 29.700 -0.208 0.000 0.748 47 E HN 0.261 nan 8.360 nan 0.000 0.449 48 Q N 0.087 119.781 119.800 -0.177 0.000 2.079 48 Q HA -0.084 4.268 4.340 0.020 0.000 0.200 48 Q C 2.212 177.921 176.000 -0.485 0.000 0.974 48 Q CA 1.350 57.054 55.803 -0.165 0.000 0.840 48 Q CB -0.395 28.284 28.738 -0.097 0.000 0.898 48 Q HN 0.264 nan 8.270 nan 0.000 0.430 49 A N -0.123 122.287 122.820 -0.684 0.000 1.933 49 A HA -0.184 4.149 4.320 0.020 0.000 0.218 49 A C 1.883 179.055 177.584 -0.686 0.000 1.175 49 A CA 1.265 52.562 52.037 -1.232 0.000 0.628 49 A CB -1.021 17.590 19.000 -0.649 0.000 0.814 49 A HN 0.543 nan 8.150 nan 0.000 0.444 50 W N 0.692 121.692 121.300 -0.501 0.000 2.358 50 W HA -0.157 4.512 4.660 0.016 0.000 0.303 50 W C 1.695 178.099 176.519 -0.193 0.000 1.208 50 W CA 1.904 59.087 57.345 -0.270 0.000 1.274 50 W CB -0.281 29.047 29.460 -0.220 0.000 1.138 50 W HN 0.266 nan 8.180 nan 0.000 0.515 51 L N 0.005 121.116 121.223 -0.186 0.000 2.017 51 L HA -0.211 4.141 4.340 0.020 0.000 0.208 51 L C 2.571 179.242 176.870 -0.331 0.000 1.073 51 L CA 1.954 56.624 54.840 -0.282 0.000 0.745 51 L CB -1.349 40.673 42.059 -0.062 0.000 0.894 51 L HN 0.152 nan 8.230 nan 0.000 0.432 52 F N -2.692 117.090 119.950 -0.280 0.000 2.416 52 F HA -0.025 4.511 4.527 0.015 0.000 0.296 52 F C 2.150 177.649 175.800 -0.502 0.000 1.099 52 F CA 0.225 57.934 58.000 -0.486 0.000 1.427 52 F CB -1.282 37.316 39.000 -0.669 0.000 1.079 52 F HN -0.124 nan 8.300 nan 0.000 0.536 53 Y N 1.611 121.731 120.300 -0.300 0.000 2.242 53 Y HA -0.136 4.425 4.550 0.019 0.000 0.291 53 Y C 2.680 178.451 175.900 -0.214 0.000 1.137 53 Y CA 1.998 60.000 58.100 -0.163 0.000 1.181 53 Y CB -1.030 37.357 38.460 -0.121 0.000 0.989 53 Y HN 0.105 nan 8.280 nan 0.000 0.527 54 T N -0.196 114.190 114.554 -0.279 0.000 2.652 54 T HA -0.266 4.096 4.350 0.020 0.000 0.267 54 T C 2.227 176.788 174.700 -0.232 0.000 1.039 54 T CA 1.509 63.393 62.100 -0.359 0.000 1.153 54 T CB -0.675 67.757 68.868 -0.727 0.000 0.863 54 T HN 0.446 nan 8.240 nan 0.000 0.428 55 A N 1.260 123.924 122.820 -0.260 0.000 1.877 55 A HA -0.042 4.291 4.320 0.020 0.000 0.216 55 A C 2.258 179.734 177.584 -0.180 0.000 1.186 55 A CA 1.517 53.422 52.037 -0.220 0.000 0.620 55 A CB -0.877 17.961 19.000 -0.269 0.000 0.822 55 A HN 0.430 nan 8.150 nan 0.000 0.443 56 L N 0.073 121.180 121.223 -0.193 0.000 2.079 56 L HA -0.151 4.202 4.340 0.020 0.000 0.210 56 L C 2.008 178.902 176.870 0.041 0.000 1.081 56 L CA 2.485 57.258 54.840 -0.113 0.000 0.752 56 L CB -0.605 41.377 42.059 -0.129 0.000 0.896 56 L HN 0.520 nan 8.230 nan 0.000 0.433 57 E N -1.181 119.063 120.200 0.072 0.000 2.274 57 E HA -0.188 4.174 4.350 0.020 0.000 0.194 57 E C 2.102 178.738 176.600 0.059 0.000 0.996 57 E CA 0.785 57.262 56.400 0.129 0.000 0.840 57 E CB -0.017 29.777 29.700 0.156 0.000 0.772 57 E HN 0.671 nan 8.360 nan 0.000 0.491 58 Q N 0.205 120.006 119.800 0.001 0.000 2.079 58 Q HA -0.107 4.245 4.340 0.020 0.000 0.200 58 Q C 2.294 178.293 176.000 -0.001 0.000 0.974 58 Q CA 1.235 57.031 55.803 -0.012 0.000 0.840 58 Q CB -0.126 28.582 28.738 -0.049 0.000 0.898 58 Q HN 0.224 nan 8.270 nan 0.000 0.430 59 A N 0.570 123.383 122.820 -0.012 0.000 1.902 59 A HA -0.152 4.180 4.320 0.020 0.000 0.217 59 A C 2.362 179.972 177.584 0.043 0.000 1.181 59 A CA 1.415 53.451 52.037 -0.002 0.000 0.623 59 A CB -0.785 18.194 19.000 -0.036 0.000 0.818 59 A HN 0.207 nan 8.150 nan 0.000 0.443 60 V N 0.750 120.718 119.914 0.091 0.000 2.287 60 V HA -0.272 3.860 4.120 0.020 0.000 0.248 60 V C 2.195 178.334 176.094 0.076 0.000 1.053 60 V CA 2.354 64.726 62.300 0.119 0.000 1.027 60 V CB -0.902 31.051 31.823 0.217 0.000 0.646 60 V HN 0.504 nan 8.190 nan 0.000 0.447 61 D N 0.448 120.886 120.400 0.064 0.000 2.123 61 D HA -0.151 4.501 4.640 0.020 0.000 0.196 61 D C 2.214 178.535 176.300 0.035 0.000 0.992 61 D CA 1.722 55.749 54.000 0.046 0.000 0.833 61 D CB -0.404 40.418 40.800 0.036 0.000 0.954 61 D HN 0.457 nan 8.370 nan 0.000 0.455 62 A N 0.472 123.309 122.820 0.028 0.000 1.877 62 A HA -0.131 4.201 4.320 0.020 0.000 0.216 62 A C 2.540 180.143 177.584 0.031 0.000 1.186 62 A CA 1.331 53.381 52.037 0.021 0.000 0.620 62 A CB -0.739 18.265 19.000 0.007 0.000 0.822 62 A HN 0.155 nan 8.150 nan 0.000 0.443 63 V N 0.064 120.003 119.914 0.041 0.000 2.358 63 V HA -0.209 3.923 4.120 0.020 0.000 0.246 63 V C 2.650 178.798 176.094 0.089 0.000 1.047 63 V CA 2.097 64.436 62.300 0.064 0.000 1.035 63 V CB -0.802 31.066 31.823 0.074 0.000 0.658 63 V HN 0.656 nan 8.190 nan 0.000 0.452 64 R N 0.497 121.035 120.500 0.065 0.000 2.091 64 R HA -0.188 4.164 4.340 0.020 0.000 0.238 64 R C 2.246 178.573 176.300 0.046 0.000 1.136 64 R CA 1.823 57.953 56.100 0.049 0.000 0.959 64 R CB -0.444 29.876 30.300 0.033 0.000 0.856 64 R HN 0.477 nan 8.270 nan 0.000 0.437 65 A N 0.540 123.384 122.820 0.041 0.000 1.972 65 A HA -0.151 4.181 4.320 0.020 0.000 0.219 65 A C 2.099 179.706 177.584 0.038 0.000 1.169 65 A CA 1.773 53.830 52.037 0.033 0.000 0.635 65 A CB -0.532 18.483 19.000 0.026 0.000 0.810 65 A HN 0.624 nan 8.150 nan 0.000 0.446 66 S N -1.736 113.995 115.700 0.051 0.000 2.515 66 S HA 0.292 4.774 4.470 0.020 0.000 0.231 66 S C 1.506 176.153 174.600 0.079 0.000 0.987 66 S CA 1.270 59.505 58.200 0.059 0.000 0.936 66 S CB -0.447 62.790 63.200 0.062 0.000 0.766 66 S HN 1.954 nan 8.310 nan 0.000 0.528 67 G N 0.154 109.002 108.800 0.080 0.000 2.157 67 G HA2 -0.245 3.728 3.960 0.020 0.000 0.239 67 G HA3 -0.245 3.728 3.960 0.020 0.000 0.239 67 G C -0.200 174.752 174.900 0.088 0.000 0.982 67 G CA 0.017 45.155 45.100 0.063 0.000 0.650 67 G HN 0.607 nan 8.290 nan 0.000 0.527 68 F N 1.474 121.415 119.950 -0.015 0.000 2.404 68 F HA 0.555 5.094 4.527 0.020 0.000 0.345 68 F C 1.108 176.886 175.800 -0.037 0.000 1.110 68 F CA 0.319 58.308 58.000 -0.019 0.000 1.130 68 F CB 1.265 40.260 39.000 -0.008 0.000 1.129 68 F HN 1.348 nan 8.300 nan 0.000 0.500 69 A N 4.230 126.666 122.820 -0.640 0.000 2.704 69 A HA -0.325 4.007 4.320 0.020 0.000 0.299 69 A C 1.736 179.204 177.584 -0.192 0.000 1.507 69 A CA 1.288 53.070 52.037 -0.424 0.000 0.776 69 A CB -2.403 16.407 19.000 -0.317 0.000 1.027 69 A HN 0.985 nan 8.150 nan 0.000 0.475 70 E N 0.614 120.727 120.200 -0.144 0.000 2.077 70 E HA -0.201 4.161 4.350 0.020 0.000 0.193 70 E C 2.141 178.694 176.600 -0.078 0.000 0.989 70 E CA 1.720 58.075 56.400 -0.075 0.000 0.800 70 E CB -0.178 29.494 29.700 -0.048 0.000 0.746 70 E HN 1.208 nan 8.360 nan 0.000 0.452 71 S N 0.336 115.975 115.700 -0.101 0.000 2.447 71 S HA -0.140 4.343 4.470 0.020 0.000 0.233 71 S C 1.985 176.528 174.600 -0.095 0.000 1.006 71 S CA 0.728 58.876 58.200 -0.086 0.000 0.957 71 S CB -0.218 62.923 63.200 -0.099 0.000 0.773 71 S HN 0.307 nan 8.310 nan 0.000 0.507 72 L N 1.015 122.151 121.223 -0.145 0.000 2.109 72 L HA 0.323 4.675 4.340 0.020 0.000 0.207 72 L C 1.135 178.000 176.870 -0.007 0.000 1.086 72 L CA 1.281 56.022 54.840 -0.164 0.000 0.760 72 L CB -0.366 41.525 42.059 -0.281 0.000 0.910 72 L HN 0.342 nan 8.230 nan 0.000 0.437 73 L N 1.141 122.314 121.223 -0.083 0.000 2.672 73 L HA 0.090 4.442 4.340 0.020 0.000 0.238 73 L C -0.184 176.726 176.870 0.067 0.000 1.392 73 L CA -0.370 54.429 54.840 -0.068 0.000 1.238 73 L CB -1.081 40.907 42.059 -0.120 0.000 1.548 73 L HN 0.137 nan 8.230 nan 0.000 0.423 74 D N 2.260 122.746 120.400 0.144 0.000 2.382 74 D HA 0.047 4.700 4.640 0.020 0.000 0.259 74 D C -1.359 175.001 176.300 0.099 0.000 1.224 74 D CA -1.786 52.296 54.000 0.138 0.000 0.894 74 D CB 1.525 42.472 40.800 0.245 0.000 1.127 74 D HN 0.071 nan 8.370 nan 0.000 0.487 75 P HA -0.049 nan 4.420 nan 0.000 0.225 75 P C 0.857 178.186 177.300 0.049 0.000 1.148 75 P CA 0.743 63.877 63.100 0.057 0.000 0.779 75 P CB 0.133 31.865 31.700 0.052 0.000 0.780 76 A N -0.404 122.452 122.820 0.061 0.000 2.125 76 A HA -0.111 4.221 4.320 0.020 0.000 0.219 76 A C 2.027 179.646 177.584 0.058 0.000 1.156 76 A CA 1.010 53.080 52.037 0.054 0.000 0.671 76 A CB -1.494 17.543 19.000 0.061 0.000 0.794 76 A HN 0.178 nan 8.150 nan 0.000 0.459 77 L N -0.341 120.895 121.223 0.022 0.000 2.376 77 L HA -0.084 4.268 4.340 0.020 0.000 0.219 77 L C 0.349 177.222 176.870 0.005 0.000 1.133 77 L CA 0.021 54.852 54.840 -0.016 0.000 0.816 77 L CB -0.740 41.084 42.059 -0.392 0.000 0.933 77 L HN 0.391 nan 8.230 nan 0.000 0.449 78 N N 0.846 119.555 118.700 0.015 0.000 2.359 78 N HA -0.070 4.682 4.740 0.020 0.000 0.261 78 N C 0.762 176.299 175.510 0.045 0.000 1.267 78 N CA -0.210 52.897 53.050 0.094 0.000 0.864 78 N CB 0.529 39.063 38.487 0.078 0.000 1.063 78 N HN 0.141 nan 8.380 nan 0.000 0.474 79 R N 2.117 122.660 120.500 0.071 0.000 2.282 79 R HA 0.098 4.450 4.340 0.020 0.000 0.195 79 R C 1.620 177.911 176.300 -0.016 0.000 0.909 79 R CA 0.174 56.201 56.100 -0.122 0.000 1.039 79 R CB -0.447 29.601 30.300 -0.420 0.000 1.015 79 R HN 0.587 nan 8.270 nan 0.000 0.513 80 A N 1.478 124.341 122.820 0.071 0.000 1.877 80 A HA -0.172 4.161 4.320 0.020 0.000 0.216 80 A C 1.933 179.676 177.584 0.265 0.000 1.186 80 A CA 1.481 53.593 52.037 0.125 0.000 0.620 80 A CB -0.230 18.772 19.000 0.003 0.000 0.822 80 A HN 0.163 nan 8.150 nan 0.000 0.443 81 E N -0.345 119.959 120.200 0.174 0.000 2.051 81 E HA -0.106 4.256 4.350 0.020 0.000 0.192 81 E C 2.029 178.692 176.600 0.104 0.000 0.991 81 E CA 1.391 57.890 56.400 0.165 0.000 0.799 81 E CB -0.333 29.429 29.700 0.102 0.000 0.748 81 E HN 0.371 nan 8.360 nan 0.000 0.449 82 V N 0.761 120.696 119.914 0.035 0.000 2.343 82 V HA -0.253 3.879 4.120 0.020 0.000 0.247 82 V C 2.307 178.385 176.094 -0.026 0.000 1.051 82 V CA 1.467 63.751 62.300 -0.027 0.000 1.036 82 V CB -0.561 31.188 31.823 -0.122 0.000 0.654 82 V HN 0.246 nan 8.190 nan 0.000 0.451 83 L N 0.140 121.369 121.223 0.010 0.000 2.042 83 L HA -0.191 4.161 4.340 0.020 0.000 0.210 83 L C 2.725 179.526 176.870 -0.115 0.000 1.076 83 L CA 1.633 56.443 54.840 -0.050 0.000 0.749 83 L CB -0.647 41.421 42.059 0.014 0.000 0.893 83 L HN 0.380 nan 8.230 nan 0.000 0.432 84 A N -0.259 122.581 122.820 0.034 0.000 1.902 84 A HA -0.206 4.126 4.320 0.020 0.000 0.217 84 A C 2.338 179.932 177.584 0.016 0.000 1.181 84 A CA 1.384 53.408 52.037 -0.022 0.000 0.623 84 A CB -0.449 18.671 19.000 0.199 0.000 0.818 84 A HN 0.320 nan 8.150 nan 0.000 0.443 85 R N -0.352 120.161 120.500 0.021 0.000 2.096 85 R HA -0.133 4.219 4.340 0.020 0.000 0.235 85 R C 1.531 177.808 176.300 -0.039 0.000 1.127 85 R CA 1.503 57.610 56.100 0.012 0.000 0.968 85 R CB -0.397 29.910 30.300 0.013 0.000 0.861 85 R HN 0.476 nan 8.270 nan 0.000 0.440 86 D N 0.643 120.986 120.400 -0.095 0.000 2.144 86 D HA -0.131 4.521 4.640 0.020 0.000 0.199 86 D C 1.935 178.112 176.300 -0.206 0.000 0.984 86 D CA 1.045 54.974 54.000 -0.118 0.000 0.834 86 D CB -0.095 40.623 40.800 -0.136 0.000 0.955 86 D HN 0.188 nan 8.370 nan 0.000 0.465 87 L N 0.670 121.657 121.223 -0.392 0.000 2.109 87 L HA -0.114 4.239 4.340 0.020 0.000 0.207 87 L C 1.891 178.516 176.870 -0.408 0.000 1.086 87 L CA 0.760 55.187 54.840 -0.688 0.000 0.760 87 L CB -0.195 40.914 42.059 -1.583 0.000 0.910 87 L HN -0.112 nan 8.230 nan 0.000 0.437 88 D N 0.518 120.892 120.400 -0.044 0.000 2.158 88 D HA -0.200 4.452 4.640 0.020 0.000 0.197 88 D C 2.144 178.472 176.300 0.047 0.000 0.995 88 D CA 1.351 55.453 54.000 0.170 0.000 0.846 88 D CB 0.011 40.906 40.800 0.158 0.000 0.941 88 D HN 0.319 nan 8.370 nan 0.000 0.456 89 K N -0.060 120.335 120.400 -0.007 0.000 2.044 89 K HA 0.046 4.378 4.320 0.020 0.000 0.204 89 K C 2.401 178.996 176.600 -0.009 0.000 1.049 89 K CA 0.313 56.601 56.287 0.002 0.000 0.945 89 K CB -0.067 32.438 32.500 0.009 0.000 0.724 89 K HN 0.096 nan 8.250 nan 0.000 0.440 90 L N 1.365 122.559 121.223 -0.049 0.000 2.017 90 L HA -0.206 4.147 4.340 0.020 0.000 0.208 90 L C 1.875 178.715 176.870 -0.049 0.000 1.073 90 L CA 1.103 55.915 54.840 -0.047 0.000 0.745 90 L CB -0.394 41.604 42.059 -0.102 0.000 0.894 90 L HN 0.235 nan 8.230 nan 0.000 0.432 91 N N -0.573 118.083 118.700 -0.073 0.000 2.424 91 N HA -0.010 4.742 4.740 0.020 0.000 0.178 91 N C 1.484 177.017 175.510 0.037 0.000 1.060 91 N CA 1.102 54.145 53.050 -0.013 0.000 0.901 91 N CB 0.817 39.317 38.487 0.022 0.000 0.979 91 N HN 0.464 nan 8.380 nan 0.000 0.451 92 G N 0.365 109.187 108.800 0.037 0.000 2.195 92 G HA2 -0.274 3.698 3.960 0.020 0.000 0.246 92 G HA3 -0.274 3.698 3.960 0.020 0.000 0.246 92 G C 0.189 175.117 174.900 0.047 0.000 0.984 92 G CA 0.716 45.838 45.100 0.036 0.000 0.633 92 G HN 0.714 nan 8.290 nan 0.000 0.525 93 S N -2.429 113.320 115.700 0.081 0.000 2.694 93 S HA 0.646 5.128 4.470 0.020 0.000 0.273 93 S C 0.556 175.216 174.600 0.099 0.000 1.180 93 S CA 0.780 59.016 58.200 0.059 0.000 0.864 93 S CB 0.751 63.962 63.200 0.019 0.000 1.198 93 S HN 0.754 nan 8.310 nan 0.000 0.499 94 S N 0.831 116.503 115.700 -0.047 0.000 2.593 94 S HA 0.076 4.559 4.470 0.020 0.000 0.217 94 S C 1.483 175.824 174.600 -0.432 0.000 0.966 94 S CA 0.640 58.659 58.200 -0.302 0.000 0.914 94 S CB -0.533 62.487 63.200 -0.301 0.000 0.776 94 S HN 0.818 nan 8.310 nan 0.000 0.523 95 E N 2.647 122.748 120.200 -0.165 0.000 2.169 95 E HA -0.246 4.116 4.350 0.020 0.000 0.202 95 E C 1.764 178.288 176.600 -0.126 0.000 1.016 95 E CA 1.823 58.154 56.400 -0.115 0.000 0.817 95 E CB -1.097 28.594 29.700 -0.015 0.000 0.736 95 E HN 0.842 nan 8.360 nan 0.000 0.462 96 W N 1.381 122.602 121.300 -0.131 0.000 2.363 96 W HA -0.073 4.598 4.660 0.018 0.000 0.296 96 W C 1.514 177.925 176.519 -0.180 0.000 1.212 96 W CA 1.055 58.307 57.345 -0.156 0.000 1.260 96 W CB -0.832 28.511 29.460 -0.196 0.000 1.131 96 W HN 0.019 nan 8.180 nan 0.000 0.530 97 R N 1.265 121.191 120.500 -0.958 0.000 2.249 97 R HA -0.133 4.219 4.340 0.020 0.000 0.230 97 R C 2.457 178.591 176.300 -0.277 0.000 1.121 97 R CA 1.998 57.637 56.100 -0.767 0.000 0.997 97 R CB -0.438 29.268 30.300 -0.990 0.000 0.867 97 R HN 0.311 nan 8.270 nan 0.000 0.465 98 S N -0.471 115.103 115.700 -0.211 0.000 2.511 98 S HA 0.106 4.589 4.470 0.020 0.000 0.214 98 S C 1.799 176.374 174.600 -0.042 0.000 0.997 98 S CA -0.411 57.726 58.200 -0.105 0.000 0.908 98 S CB 0.423 63.557 63.200 -0.110 0.000 0.803 98 S HN 0.180 nan 8.310 nan 0.000 0.504 99 R N 1.380 121.871 120.500 -0.016 0.000 2.105 99 R HA 0.300 4.652 4.340 0.020 0.000 0.214 99 R C 0.987 177.314 176.300 0.045 0.000 1.091 99 R CA 0.536 56.647 56.100 0.019 0.000 1.007 99 R CB -0.262 30.058 30.300 0.033 0.000 0.912 99 R HN 0.660 nan 8.270 nan 0.000 0.450 100 I N 1.624 122.245 120.570 0.086 0.000 2.692 100 I HA 0.153 4.335 4.170 0.020 0.000 0.284 100 I C -0.347 175.821 176.117 0.085 0.000 1.159 100 I CA -0.138 61.220 61.300 0.097 0.000 1.423 100 I CB 1.190 39.283 38.000 0.156 0.000 1.380 100 I HN 0.017 nan 8.210 nan 0.000 0.580 101 T N 2.670 117.260 114.554 0.060 0.000 2.893 101 T HA 0.746 5.109 4.350 0.020 0.000 0.291 101 T C -0.160 174.564 174.700 0.041 0.000 1.028 101 T CA -0.713 61.417 62.100 0.049 0.000 0.995 101 T CB 1.578 70.463 68.868 0.029 0.000 1.051 101 T HN 0.998 nan 8.240 nan 0.000 0.470 102 A N 2.669 125.512 122.820 0.037 0.000 2.488 102 A HA 0.545 4.877 4.320 0.020 0.000 0.249 102 A C 0.994 178.585 177.584 0.012 0.000 1.083 102 A CA -0.220 51.832 52.037 0.025 0.000 0.768 102 A CB -0.616 18.394 19.000 0.017 0.000 1.017 102 A HN 1.486 nan 8.150 nan 0.000 0.496 103 S N 2.929 118.631 115.700 0.003 0.000 2.580 103 S HA 0.239 4.721 4.470 0.020 0.000 0.266 103 S C -1.732 172.869 174.600 0.002 0.000 1.354 103 S CA -0.437 57.758 58.200 -0.007 0.000 1.008 103 S CB 0.179 63.360 63.200 -0.031 0.000 0.898 103 S HN 0.476 nan 8.310 nan 0.000 0.555 104 P HA -0.073 nan 4.420 nan 0.000 0.215 104 P C 1.649 178.963 177.300 0.022 0.000 1.153 104 P CA 1.974 65.081 63.100 0.011 0.000 0.853 104 P CB -0.342 31.364 31.700 0.011 0.000 0.788 105 A N -0.592 122.237 122.820 0.015 0.000 1.917 105 A HA -0.192 4.141 4.320 0.020 0.000 0.219 105 A C 2.365 179.977 177.584 0.046 0.000 1.182 105 A CA 2.112 54.167 52.037 0.031 0.000 0.633 105 A CB -1.741 17.246 19.000 -0.021 0.000 0.819 105 A HN 0.075 nan 8.150 nan 0.000 0.448 106 V N -0.052 119.887 119.914 0.042 0.000 2.453 106 V HA -0.211 3.922 4.120 0.020 0.000 0.247 106 V C 2.385 178.491 176.094 0.020 0.000 1.048 106 V CA 1.707 64.055 62.300 0.080 0.000 1.049 106 V CB -0.612 31.271 31.823 0.100 0.000 0.672 106 V HN 0.565 nan 8.190 nan 0.000 0.457 107 I N 0.111 120.684 120.570 0.005 0.000 2.163 107 I HA -0.266 3.916 4.170 0.020 0.000 0.243 107 I C 2.334 178.428 176.117 -0.039 0.000 1.085 107 I CA 1.717 63.006 61.300 -0.018 0.000 1.347 107 I CB -0.469 37.529 38.000 -0.003 0.000 1.044 107 I HN 0.311 nan 8.210 nan 0.000 0.408 108 D N -0.056 120.338 120.400 -0.010 0.000 2.123 108 D HA -0.233 4.419 4.640 0.020 0.000 0.196 108 D C 1.971 178.103 176.300 -0.280 0.000 0.992 108 D CA 1.365 55.356 54.000 -0.016 0.000 0.833 108 D CB -0.320 40.581 40.800 0.169 0.000 0.954 108 D HN 0.293 nan 8.370 nan 0.000 0.455 109 Y N 1.669 121.624 120.300 -0.575 0.000 2.133 109 Y HA -0.160 4.401 4.550 0.018 0.000 0.287 109 Y C 2.329 177.879 175.900 -0.582 0.000 1.134 109 Y CA 0.548 58.083 58.100 -0.942 0.000 1.133 109 Y CB -0.714 37.359 38.460 -0.644 0.000 0.987 109 Y HN -0.207 nan 8.280 nan 0.000 0.502 110 V N 1.161 120.896 119.914 -0.299 0.000 2.392 110 V HA -0.339 3.793 4.120 0.020 0.000 0.249 110 V C 2.224 178.178 176.094 -0.234 0.000 1.059 110 V CA 2.113 64.237 62.300 -0.293 0.000 1.051 110 V CB -0.714 30.995 31.823 -0.189 0.000 0.658 110 V HN 0.404 nan 8.190 nan 0.000 0.455 111 N N 0.163 118.755 118.700 -0.180 0.000 2.120 111 N HA -0.173 4.579 4.740 0.020 0.000 0.188 111 N C 1.970 177.404 175.510 -0.127 0.000 1.024 111 N CA 1.427 54.406 53.050 -0.120 0.000 0.852 111 N CB -0.458 37.990 38.487 -0.064 0.000 1.003 111 N HN 0.377 nan 8.380 nan 0.000 0.424 112 R N 1.167 121.556 120.500 -0.185 0.000 2.081 112 R HA 0.088 4.441 4.340 0.020 0.000 0.235 112 R C 2.050 178.235 176.300 -0.192 0.000 1.131 112 R CA 0.964 56.983 56.100 -0.136 0.000 0.960 112 R CB -0.632 29.592 30.300 -0.127 0.000 0.856 112 R HN 0.216 nan 8.270 nan 0.000 0.436 113 L N 0.035 121.074 121.223 -0.308 0.000 2.141 113 L HA -0.094 4.258 4.340 0.020 0.000 0.209 113 L C 2.218 178.971 176.870 -0.195 0.000 1.094 113 L CA 1.571 56.216 54.840 -0.324 0.000 0.763 113 L CB -0.429 41.379 42.059 -0.418 0.000 0.908 113 L HN 0.313 nan 8.230 nan 0.000 0.437 114 E N -0.061 120.041 120.200 -0.163 0.000 2.106 114 E HA -0.243 4.119 4.350 0.020 0.000 0.192 114 E C 2.046 178.602 176.600 -0.073 0.000 0.984 114 E CA 0.883 57.219 56.400 -0.108 0.000 0.806 114 E CB 0.018 29.660 29.700 -0.097 0.000 0.750 114 E HN 0.432 nan 8.360 nan 0.000 0.458 115 E N 0.753 120.915 120.200 -0.063 0.000 2.085 115 E HA -0.210 4.153 4.350 0.020 0.000 0.194 115 E C 2.036 178.623 176.600 -0.023 0.000 0.994 115 E CA 0.945 57.327 56.400 -0.030 0.000 0.801 115 E CB -0.013 29.683 29.700 -0.006 0.000 0.743 115 E HN 0.225 nan 8.360 nan 0.000 0.453 116 I N 0.420 120.967 120.570 -0.040 0.000 2.315 116 I HA -0.252 3.931 4.170 0.020 0.000 0.248 116 I C 2.758 178.857 176.117 -0.030 0.000 1.117 116 I CA 0.816 62.101 61.300 -0.025 0.000 1.404 116 I CB -0.246 37.723 38.000 -0.051 0.000 1.071 116 I HN 0.096 nan 8.210 nan 0.000 0.419 117 R N 1.042 121.514 120.500 -0.046 0.000 2.070 117 R HA -0.193 4.159 4.340 0.020 0.000 0.233 117 R C 1.764 178.049 176.300 -0.025 0.000 1.137 117 R CA 2.112 58.191 56.100 -0.035 0.000 0.945 117 R CB -0.171 30.100 30.300 -0.048 0.000 0.845 117 R HN 0.253 nan 8.270 nan 0.000 0.430 118 D N 0.240 120.624 120.400 -0.027 0.000 2.183 118 D HA -0.086 4.567 4.640 0.020 0.000 0.203 118 D C 1.196 177.487 176.300 -0.016 0.000 0.969 118 D CA 0.870 54.858 54.000 -0.020 0.000 0.842 118 D CB -0.290 40.497 40.800 -0.021 0.000 0.957 118 D HN 0.261 nan 8.370 nan 0.000 0.484 119 N N 0.169 118.861 118.700 -0.014 0.000 2.467 119 N HA -0.042 4.711 4.740 0.020 0.000 0.184 119 N C 0.241 175.739 175.510 -0.020 0.000 1.106 119 N CA 0.093 53.136 53.050 -0.013 0.000 0.892 119 N CB 0.411 38.896 38.487 -0.003 0.000 0.969 119 N HN -0.137 nan 8.380 nan 0.000 0.454 120 V N 1.318 121.219 119.914 -0.021 0.000 5.691 120 V HA -0.236 3.896 4.120 0.020 0.000 0.288 120 V C -0.046 176.012 176.094 -0.060 0.000 0.615 120 V CA 0.632 62.915 62.300 -0.029 0.000 0.619 120 V CB -1.668 30.143 31.823 -0.019 0.000 0.296 120 V HN 0.340 nan 8.190 nan 0.000 0.834 121 D N 1.294 121.665 120.400 -0.047 0.000 2.468 121 D HA 0.448 5.100 4.640 0.020 0.000 0.218 121 D C 1.326 177.547 176.300 -0.132 0.000 1.155 121 D CA 0.669 54.635 54.000 -0.056 0.000 0.924 121 D CB 1.163 41.993 40.800 0.050 0.000 1.029 121 D HN 0.347 nan 8.370 nan 0.000 0.515 122 G N 4.348 112.924 108.800 -0.373 0.000 2.433 122 G HA2 -0.184 3.788 3.960 0.020 0.000 0.216 122 G HA3 -0.184 3.788 3.960 0.020 0.000 0.216 122 G C -0.798 173.850 174.900 -0.420 0.000 1.186 122 G CA 0.347 45.032 45.100 -0.692 0.000 0.779 122 G HN 0.432 nan 8.290 nan 0.000 0.543 123 P HA -0.044 nan 4.420 nan 0.000 0.215 123 P C 2.245 179.537 177.300 -0.014 0.000 1.157 123 P CA 2.082 65.154 63.100 -0.048 0.000 0.868 123 P CB -0.172 31.549 31.700 0.035 0.000 0.788 124 A N 0.008 122.789 122.820 -0.065 0.000 1.933 124 A HA -0.174 4.158 4.320 0.020 0.000 0.218 124 A C 2.131 179.812 177.584 0.162 0.000 1.175 124 A CA 1.333 53.349 52.037 -0.035 0.000 0.628 124 A CB -1.712 17.281 19.000 -0.012 0.000 0.814 124 A HN 0.157 nan 8.150 nan 0.000 0.444 125 L N 0.175 121.470 121.223 0.121 0.000 2.056 125 L HA -0.088 4.264 4.340 0.020 0.000 0.207 125 L C 2.339 179.374 176.870 0.277 0.000 1.078 125 L CA 2.005 56.952 54.840 0.178 0.000 0.749 125 L CB -0.974 41.147 42.059 0.104 0.000 0.901 125 L HN 0.243 nan 8.230 nan 0.000 0.433 126 V N 1.077 121.135 119.914 0.241 0.000 2.287 126 V HA -0.300 3.832 4.120 0.020 0.000 0.248 126 V C 3.092 179.396 176.094 0.349 0.000 1.053 126 V CA 1.708 64.180 62.300 0.286 0.000 1.027 126 V CB -1.236 30.744 31.823 0.262 0.000 0.646 126 V HN 0.609 nan 8.190 nan 0.000 0.447 127 A N -1.035 121.937 122.820 0.254 0.000 1.892 127 A HA -0.306 4.026 4.320 0.020 0.000 0.218 127 A C 2.121 179.864 177.584 0.264 0.000 1.188 127 A CA 2.207 54.378 52.037 0.224 0.000 0.631 127 A CB -0.875 18.164 19.000 0.066 0.000 0.822 127 A HN 0.705 nan 8.150 nan 0.000 0.447 128 H N -2.361 116.856 119.070 0.245 0.000 2.428 128 H HA -0.100 4.468 4.556 0.019 0.000 0.296 128 H C 2.058 177.527 175.328 0.236 0.000 1.062 128 H CA 1.424 57.594 56.048 0.203 0.000 1.350 128 H CB -0.218 29.639 29.762 0.158 0.000 1.403 128 H HN 0.725 nan 8.280 nan 0.000 0.533 129 H N 0.204 119.507 119.070 0.387 0.000 2.326 129 H HA -0.174 4.395 4.556 0.021 0.000 0.301 129 H C 2.211 177.838 175.328 0.499 0.000 1.081 129 H CA 1.596 57.942 56.048 0.496 0.000 1.334 129 H CB -0.124 29.951 29.762 0.521 0.000 1.385 129 H HN 0.317 nan 8.280 nan 0.000 0.504 130 Y N 1.424 122.017 120.300 0.488 0.000 2.097 130 Y HA -0.240 4.322 4.550 0.021 0.000 0.282 130 Y C 2.499 178.508 175.900 0.181 0.000 1.152 130 Y CA 1.868 60.199 58.100 0.383 0.000 1.136 130 Y CB -0.765 37.905 38.460 0.350 0.000 0.975 130 Y HN -0.035 nan 8.280 nan 0.000 0.498 131 V N 1.365 121.227 119.914 -0.086 0.000 2.295 131 V HA -0.277 3.855 4.120 0.020 0.000 0.246 131 V C 2.618 178.554 176.094 -0.262 0.000 1.049 131 V CA 2.265 64.374 62.300 -0.318 0.000 1.024 131 V CB -0.574 31.075 31.823 -0.290 0.000 0.648 131 V HN 0.371 nan 8.190 nan 0.000 0.447 132 R N -1.108 119.289 120.500 -0.171 0.000 2.057 132 R HA -0.070 4.282 4.340 0.020 0.000 0.229 132 R C 2.270 178.500 176.300 -0.118 0.000 1.136 132 R CA 1.720 57.710 56.100 -0.184 0.000 0.952 132 R CB -0.634 29.412 30.300 -0.423 0.000 0.848 132 R HN 0.545 nan 8.270 nan 0.000 0.430 133 Y N 0.304 120.595 120.300 -0.016 0.000 2.269 133 Y HA -0.062 4.501 4.550 0.022 0.000 0.294 133 Y C 2.178 177.918 175.900 -0.267 0.000 1.120 133 Y CA 0.334 58.366 58.100 -0.113 0.000 1.159 133 Y CB -0.561 37.731 38.460 -0.280 0.000 1.024 133 Y HN -0.063 nan 8.280 nan 0.000 0.532 134 L N 0.107 121.184 121.223 -0.244 0.000 2.141 134 L HA -0.034 4.318 4.340 0.020 0.000 0.209 134 L C 2.341 179.109 176.870 -0.169 0.000 1.094 134 L CA 1.934 56.570 54.840 -0.339 0.000 0.763 134 L CB -1.121 40.712 42.059 -0.376 0.000 0.908 134 L HN 0.236 nan 8.230 nan 0.000 0.437 135 G N -1.255 107.475 108.800 -0.117 0.000 2.418 135 G HA2 -0.244 3.729 3.960 0.020 0.000 0.217 135 G HA3 -0.244 3.729 3.960 0.020 0.000 0.217 135 G C 1.600 176.594 174.900 0.157 0.000 1.158 135 G CA 0.727 45.854 45.100 0.045 0.000 0.771 135 G HN 0.570 nan 8.290 nan 0.000 0.545 136 A N 0.489 123.424 122.820 0.192 0.000 1.930 136 A HA 0.166 4.498 4.320 0.020 0.000 0.217 136 A C 2.405 180.141 177.584 0.252 0.000 1.175 136 A CA 1.090 53.318 52.037 0.318 0.000 0.627 136 A CB -0.364 18.841 19.000 0.341 0.000 0.815 136 A HN 0.341 nan 8.150 nan 0.000 0.443 137 L N -0.595 120.617 121.223 -0.017 0.000 2.191 137 L HA -0.131 4.221 4.340 0.020 0.000 0.212 137 L C 2.671 179.527 176.870 -0.023 0.000 1.103 137 L CA 1.330 56.050 54.840 -0.199 0.000 0.769 137 L CB -0.217 41.598 42.059 -0.406 0.000 0.908 137 L HN 0.324 nan 8.230 nan 0.000 0.438 138 S N -0.787 114.929 115.700 0.025 0.000 2.412 138 S HA 0.061 4.543 4.470 0.020 0.000 0.223 138 S C 1.656 176.312 174.600 0.093 0.000 1.048 138 S CA 0.946 59.173 58.200 0.044 0.000 0.954 138 S CB 0.193 63.408 63.200 0.026 0.000 0.840 138 S HN 0.498 nan 8.310 nan 0.000 0.503 139 G N 0.129 109.019 108.800 0.149 0.000 3.324 139 G HA2 0.381 4.353 3.960 0.020 0.000 0.251 139 G HA3 0.381 4.353 3.960 0.020 0.000 0.251 139 G C 1.056 176.069 174.900 0.187 0.000 1.072 139 G CA 0.383 45.578 45.100 0.158 0.000 0.787 139 G HN 0.485 nan 8.290 nan 0.000 0.537 140 G N 0.283 109.241 108.800 0.264 0.000 2.432 140 G HA2 -0.186 3.786 3.960 0.020 0.000 0.219 140 G HA3 -0.186 3.786 3.960 0.020 0.000 0.219 140 G C 1.592 176.611 174.900 0.197 0.000 1.135 140 G CA 0.661 46.004 45.100 0.405 0.000 0.767 140 G HN 0.348 nan 8.290 nan 0.000 0.550 141 Q N 0.145 120.039 119.800 0.158 0.000 2.170 141 Q HA -0.067 4.285 4.340 0.020 0.000 0.203 141 Q C 2.872 178.865 176.000 -0.012 0.000 0.976 141 Q CA 0.977 56.828 55.803 0.080 0.000 0.858 141 Q CB -0.237 28.548 28.738 0.080 0.000 0.907 141 Q HN 0.416 nan 8.270 nan 0.000 0.433 142 V N 0.597 120.510 119.914 -0.000 0.000 2.358 142 V HA -0.239 3.893 4.120 0.020 0.000 0.246 142 V C 2.305 178.341 176.094 -0.097 0.000 1.047 142 V CA 1.302 63.584 62.300 -0.031 0.000 1.035 142 V CB -0.422 31.408 31.823 0.011 0.000 0.658 142 V HN 0.265 nan 8.190 nan 0.000 0.452 143 I N 0.495 120.987 120.570 -0.130 0.000 2.202 143 I HA -0.208 3.974 4.170 0.020 0.000 0.242 143 I C 2.687 178.545 176.117 -0.431 0.000 1.091 143 I CA 1.463 62.620 61.300 -0.238 0.000 1.368 143 I CB -0.607 37.268 38.000 -0.209 0.000 1.058 143 I HN 0.268 nan 8.210 nan 0.000 0.410 144 A N 0.739 123.210 122.820 -0.582 0.000 1.908 144 A HA -0.272 4.060 4.320 0.020 0.000 0.218 144 A C 2.344 179.784 177.584 -0.240 0.000 1.181 144 A CA 2.020 53.794 52.037 -0.439 0.000 0.627 144 A CB -0.587 18.295 19.000 -0.197 0.000 0.818 144 A HN 0.279 nan 8.150 nan 0.000 0.445 145 R N -1.018 119.373 120.500 -0.181 0.000 2.091 145 R HA -0.075 4.277 4.340 0.020 0.000 0.238 145 R C 2.016 178.181 176.300 -0.226 0.000 1.136 145 R CA 1.939 57.945 56.100 -0.158 0.000 0.959 145 R CB -0.376 29.851 30.300 -0.122 0.000 0.856 145 R HN 0.432 nan 8.270 nan 0.000 0.437 146 M N -0.617 118.832 119.600 -0.251 0.000 2.254 146 M HA -0.035 4.457 4.480 0.020 0.000 0.265 146 M C 1.749 177.842 176.300 -0.345 0.000 1.066 146 M CA 1.213 56.317 55.300 -0.328 0.000 1.123 146 M CB -0.524 31.966 32.600 -0.184 0.000 1.388 146 M HN 0.161 nan 8.290 nan 0.000 0.425 147 M N -0.217 119.198 119.600 -0.310 0.000 2.254 147 M HA -0.126 4.367 4.480 0.020 0.000 0.265 147 M C 1.971 178.146 176.300 -0.208 0.000 1.066 147 M CA 1.414 56.535 55.300 -0.297 0.000 1.123 147 M CB -1.292 30.950 32.600 -0.597 0.000 1.388 147 M HN 0.355 nan 8.290 nan 0.000 0.425 148 Q N -0.422 119.261 119.800 -0.195 0.000 2.079 148 Q HA -0.134 4.218 4.340 0.020 0.000 0.200 148 Q C 2.272 178.177 176.000 -0.159 0.000 0.974 148 Q CA 1.301 57.028 55.803 -0.127 0.000 0.840 148 Q CB -0.181 28.500 28.738 -0.095 0.000 0.898 148 Q HN 0.461 nan 8.270 nan 0.000 0.430 149 R N -0.123 120.221 120.500 -0.260 0.000 2.061 149 R HA -0.145 4.207 4.340 0.020 0.000 0.230 149 R C 2.095 178.203 176.300 -0.319 0.000 1.140 149 R CA 1.380 57.292 56.100 -0.313 0.000 0.940 149 R CB -0.035 29.988 30.300 -0.462 0.000 0.839 149 R HN 0.357 nan 8.270 nan 0.000 0.429 150 H N -1.305 117.536 119.070 -0.383 0.000 2.395 150 H HA -0.074 4.495 4.556 0.022 0.000 0.299 150 H C 0.839 175.927 175.328 -0.399 0.000 1.070 150 H CA 1.357 57.073 56.048 -0.554 0.000 1.356 150 H CB 0.098 29.201 29.762 -1.097 0.000 1.401 150 H HN 0.423 nan 8.280 nan 0.000 0.524 151 Y N -1.403 118.916 120.300 0.032 0.000 2.527 151 Y HA 0.280 4.844 4.550 0.024 0.000 0.247 151 Y C 1.555 177.443 175.900 -0.019 0.000 1.138 151 Y CA -0.074 58.025 58.100 -0.002 0.000 1.228 151 Y CB 1.139 39.583 38.460 -0.027 0.000 1.252 151 Y HN 0.171 nan 8.280 nan 0.000 0.531 152 G N 1.543 110.388 108.800 0.075 0.000 2.225 152 G HA2 -0.302 3.670 3.960 0.020 0.000 0.267 152 G HA3 -0.302 3.670 3.960 0.020 0.000 0.267 152 G C 0.042 174.966 174.900 0.041 0.000 1.024 152 G CA 0.320 45.442 45.100 0.038 0.000 0.784 152 G HN 0.150 nan 8.290 nan 0.000 0.507 153 V N 0.746 120.683 119.914 0.038 0.000 2.655 153 V HA 0.210 4.342 4.120 0.020 0.000 0.300 153 V C 0.994 177.108 176.094 0.032 0.000 1.044 153 V CA -0.195 62.128 62.300 0.039 0.000 1.095 153 V CB 1.338 33.157 31.823 -0.006 0.000 0.952 153 V HN 0.455 nan 8.190 nan 0.000 0.485 154 D N 6.664 127.096 120.400 0.053 0.000 2.425 154 D HA 0.105 4.757 4.640 0.020 0.000 0.247 154 D C -1.448 174.902 176.300 0.084 0.000 1.147 154 D CA -1.809 52.224 54.000 0.056 0.000 0.879 154 D CB 1.739 42.573 40.800 0.056 0.000 1.179 154 D HN 0.228 nan 8.370 nan 0.000 0.456 155 P HA -0.117 nan 4.420 nan 0.000 0.219 155 P C 0.731 178.170 177.300 0.231 0.000 1.146 155 P CA 0.991 64.192 63.100 0.168 0.000 0.808 155 P CB 0.198 31.965 31.700 0.111 0.000 0.779 156 E N -0.575 119.714 120.200 0.149 0.000 2.333 156 E HA -0.063 4.299 4.350 0.020 0.000 0.198 156 E C 1.427 178.082 176.600 0.092 0.000 1.007 156 E CA 0.850 57.329 56.400 0.131 0.000 0.845 156 E CB -0.255 29.495 29.700 0.083 0.000 0.766 156 E HN 0.212 nan 8.360 nan 0.000 0.507 157 A N 0.298 123.176 122.820 0.097 0.000 2.423 157 A HA 0.216 4.548 4.320 0.020 0.000 0.246 157 A C 1.099 178.767 177.584 0.140 0.000 1.278 157 A CA -0.159 51.930 52.037 0.087 0.000 0.903 157 A CB 0.240 19.300 19.000 0.100 0.000 0.997 157 A HN 0.090 nan 8.150 nan 0.000 0.510 158 L N -0.928 120.365 121.223 0.116 0.000 3.202 158 L HA 0.226 4.578 4.340 0.020 0.000 0.278 158 L C 1.935 178.622 176.870 -0.305 0.000 1.268 158 L CA 0.153 55.099 54.840 0.177 0.000 1.034 158 L CB 0.525 42.753 42.059 0.282 0.000 1.407 158 L HN 0.414 nan 8.230 nan 0.000 0.581 159 G N 0.355 108.910 108.800 -0.408 0.000 2.448 159 G HA2 -0.329 3.644 3.960 0.020 0.000 0.219 159 G HA3 -0.329 3.644 3.960 0.020 0.000 0.219 159 G C 1.347 175.923 174.900 -0.539 0.000 1.127 159 G CA 0.455 45.158 45.100 -0.662 0.000 0.766 159 G HN 0.421 nan 8.290 nan 0.000 0.552 160 F N 0.680 120.305 119.950 -0.542 0.000 2.154 160 F HA -0.147 4.395 4.527 0.025 0.000 0.301 160 F C 2.146 177.456 175.800 -0.816 0.000 1.087 160 F CA 1.363 58.941 58.000 -0.702 0.000 1.274 160 F CB -0.051 38.475 39.000 -0.790 0.000 1.009 160 F HN 0.242 nan 8.300 nan 0.000 0.485 161 Y N -1.143 119.013 120.300 -0.239 0.000 2.517 161 Y HA 0.066 4.627 4.550 0.018 0.000 0.281 161 Y C 0.619 176.489 175.900 -0.049 0.000 1.125 161 Y CA 0.273 58.305 58.100 -0.113 0.000 1.283 161 Y CB -0.658 37.904 38.460 0.170 0.000 1.042 161 Y HN 0.063 nan 8.280 nan 0.000 0.547 162 H N -0.848 118.166 119.070 -0.093 0.000 2.548 162 H HA 0.215 4.784 4.556 0.021 0.000 0.331 162 H C -1.234 173.921 175.328 -0.288 0.000 1.093 162 H CA -0.786 55.229 56.048 -0.055 0.000 1.367 162 H CB 0.525 30.273 29.762 -0.023 0.000 1.455 162 H HN -0.041 nan 8.280 nan 0.000 0.519 163 F N 1.740 121.685 119.950 -0.008 0.000 2.318 163 F HA 0.091 4.630 4.527 0.020 0.000 0.356 163 F C 0.731 176.493 175.800 -0.064 0.000 1.109 163 F CA -0.665 57.272 58.000 -0.105 0.000 1.234 163 F CB 0.470 39.354 39.000 -0.192 0.000 1.545 163 F HN 0.612 nan 8.300 nan 0.000 0.534 164 E N 1.631 121.868 120.200 0.062 0.000 2.529 164 E HA 0.248 4.610 4.350 0.020 0.000 0.259 164 E C 1.256 177.884 176.600 0.045 0.000 0.966 164 E CA 1.224 57.655 56.400 0.052 0.000 0.937 164 E CB 0.333 30.053 29.700 0.034 0.000 0.923 164 E HN 0.909 nan 8.360 nan 0.000 0.468 165 G N 4.004 112.827 108.800 0.040 0.000 2.213 165 G HA2 -0.231 3.741 3.960 0.020 0.000 0.226 165 G HA3 -0.231 3.741 3.960 0.020 0.000 0.226 165 G C 0.151 175.068 174.900 0.028 0.000 0.992 165 G CA 0.013 45.134 45.100 0.036 0.000 0.632 165 G HN 0.541 nan 8.290 nan 0.000 0.511 166 I N 1.440 122.015 120.570 0.009 0.000 2.362 166 I HA 0.617 4.799 4.170 0.020 0.000 0.289 166 I C 1.238 177.362 176.117 0.012 0.000 0.994 166 I CA -0.166 61.118 61.300 -0.026 0.000 1.158 166 I CB 1.695 39.576 38.000 -0.198 0.000 1.315 166 I HN 0.158 nan 8.210 nan 0.000 0.451 167 A N 6.306 129.146 122.820 0.034 0.000 1.922 167 A HA 0.184 4.516 4.320 0.020 0.000 0.216 167 A C 0.793 178.399 177.584 0.036 0.000 1.370 167 A CA 0.446 52.503 52.037 0.033 0.000 0.627 167 A CB -0.069 18.953 19.000 0.037 0.000 1.060 167 A HN 0.629 nan 8.150 nan 0.000 0.487 168 K N 0.914 121.347 120.400 0.054 0.000 2.171 168 K HA 0.315 4.647 4.320 0.020 0.000 0.274 168 K C 0.373 177.021 176.600 0.081 0.000 1.110 168 K CA -0.264 56.059 56.287 0.059 0.000 0.952 168 K CB 0.908 33.444 32.500 0.061 0.000 1.309 168 K HN 0.319 nan 8.250 nan 0.000 0.414 169 L N 2.900 124.155 121.223 0.053 0.000 2.109 169 L HA -0.107 4.245 4.340 0.020 0.000 0.207 169 L C 1.292 178.210 176.870 0.080 0.000 1.086 169 L CA 1.886 56.751 54.840 0.042 0.000 0.760 169 L CB 0.004 42.066 42.059 0.004 0.000 0.910 169 L HN 0.354 nan 8.230 nan 0.000 0.437 170 K N -1.141 119.297 120.400 0.064 0.000 2.062 170 K HA -0.007 4.325 4.320 0.020 0.000 0.205 170 K C 1.962 178.606 176.600 0.073 0.000 1.051 170 K CA 1.343 57.665 56.287 0.059 0.000 0.941 170 K CB -0.661 31.864 32.500 0.041 0.000 0.719 170 K HN 0.145 nan 8.250 nan 0.000 0.440 171 V N 0.277 120.237 119.914 0.076 0.000 2.407 171 V HA -0.253 3.880 4.120 0.020 0.000 0.248 171 V C 1.913 178.059 176.094 0.087 0.000 1.055 171 V CA 1.567 63.908 62.300 0.068 0.000 1.049 171 V CB -0.514 31.345 31.823 0.060 0.000 0.662 171 V HN 0.260 nan 8.190 nan 0.000 0.455 172 Y N 1.136 121.446 120.300 0.017 0.000 2.145 172 Y HA -0.243 4.319 4.550 0.020 0.000 0.286 172 Y C 2.557 178.487 175.900 0.049 0.000 1.145 172 Y CA 1.937 60.051 58.100 0.023 0.000 1.148 172 Y CB -0.057 38.394 38.460 -0.016 0.000 0.981 172 Y HN 0.159 nan 8.280 nan 0.000 0.507 173 K N -0.260 120.274 120.400 0.223 0.000 2.057 173 K HA -0.176 4.156 4.320 0.020 0.000 0.207 173 K C 1.603 178.281 176.600 0.131 0.000 1.049 173 K CA 1.597 57.976 56.287 0.154 0.000 0.931 173 K CB -0.242 32.307 32.500 0.082 0.000 0.714 173 K HN 0.319 nan 8.250 nan 0.000 0.440 174 D N 1.046 121.498 120.400 0.086 0.000 2.117 174 D HA -0.147 4.505 4.640 0.020 0.000 0.197 174 D C 1.708 178.036 176.300 0.046 0.000 0.987 174 D CA 1.192 55.230 54.000 0.064 0.000 0.829 174 D CB -0.091 40.734 40.800 0.040 0.000 0.961 174 D HN 0.289 nan 8.370 nan 0.000 0.460 175 E N -0.847 119.356 120.200 0.004 0.000 2.152 175 E HA -0.161 4.201 4.350 0.020 0.000 0.192 175 E C 1.796 178.364 176.600 -0.054 0.000 0.983 175 E CA 0.287 56.653 56.400 -0.056 0.000 0.818 175 E CB -0.052 29.568 29.700 -0.133 0.000 0.758 175 E HN 0.338 nan 8.360 nan 0.000 0.467 176 Y N 1.602 121.816 120.300 -0.143 0.000 2.163 176 Y HA -0.171 4.391 4.550 0.021 0.000 0.288 176 Y C 2.067 177.973 175.900 0.010 0.000 1.136 176 Y CA 1.593 59.651 58.100 -0.071 0.000 1.147 176 Y CB 0.079 38.547 38.460 0.013 0.000 0.987 176 Y HN -0.167 nan 8.280 nan 0.000 0.509 177 R N 0.124 120.779 120.500 0.259 0.000 2.120 177 R HA -0.176 4.176 4.340 0.020 0.000 0.234 177 R C 2.058 178.374 176.300 0.026 0.000 1.123 177 R CA 1.743 57.938 56.100 0.158 0.000 0.975 177 R CB -0.291 30.101 30.300 0.153 0.000 0.866 177 R HN 0.497 nan 8.270 nan 0.000 0.446 178 E N 0.573 120.770 120.200 -0.004 0.000 2.106 178 E HA -0.142 4.220 4.350 0.020 0.000 0.192 178 E C 1.810 178.362 176.600 -0.080 0.000 0.984 178 E CA 1.073 57.451 56.400 -0.038 0.000 0.806 178 E CB 0.143 29.819 29.700 -0.040 0.000 0.750 178 E HN 0.228 nan 8.360 nan 0.000 0.458 179 K N 0.427 120.750 120.400 -0.128 0.000 2.057 179 K HA -0.116 4.217 4.320 0.020 0.000 0.207 179 K C 2.100 178.592 176.600 -0.180 0.000 1.049 179 K CA 0.885 57.064 56.287 -0.180 0.000 0.931 179 K CB -0.088 32.257 32.500 -0.259 0.000 0.714 179 K HN 0.088 nan 8.250 nan 0.000 0.440 180 L N 1.253 122.370 121.223 -0.176 0.000 2.012 180 L HA -0.250 4.102 4.340 0.020 0.000 0.210 180 L C 1.901 178.723 176.870 -0.079 0.000 1.073 180 L CA 1.100 55.868 54.840 -0.119 0.000 0.748 180 L CB -0.522 41.499 42.059 -0.062 0.000 0.891 180 L HN 0.257 nan 8.230 nan 0.000 0.431 181 N N 0.275 118.937 118.700 -0.062 0.000 2.244 181 N HA -0.153 4.599 4.740 0.020 0.000 0.183 181 N C 1.307 176.785 175.510 -0.053 0.000 1.016 181 N CA 1.231 54.253 53.050 -0.046 0.000 0.866 181 N CB -0.496 37.972 38.487 -0.032 0.000 0.980 181 N HN 0.486 nan 8.380 nan 0.000 0.430 182 N N -0.096 118.560 118.700 -0.073 0.000 2.398 182 N HA 0.116 4.868 4.740 0.020 0.000 0.188 182 N C -0.172 175.281 175.510 -0.096 0.000 1.122 182 N CA -0.192 52.811 53.050 -0.077 0.000 0.866 182 N CB 0.435 38.872 38.487 -0.084 0.000 0.970 182 N HN 0.108 nan 8.380 nan 0.000 0.462 183 L N 1.548 122.706 121.223 -0.109 0.000 2.455 183 L HA 0.045 4.397 4.340 0.020 0.000 0.272 183 L C 0.424 177.244 176.870 -0.083 0.000 1.174 183 L CA -0.084 54.672 54.840 -0.139 0.000 0.869 183 L CB 0.527 42.510 42.059 -0.128 0.000 1.130 183 L HN 0.061 nan 8.230 nan 0.000 0.474 184 E N 4.636 124.779 120.200 -0.097 0.000 2.104 184 E HA 0.330 4.692 4.350 0.020 0.000 0.278 184 E C -1.173 175.460 176.600 0.055 0.000 1.127 184 E CA 0.294 56.680 56.400 -0.024 0.000 0.897 184 E CB 0.159 29.843 29.700 -0.027 0.000 1.043 184 E HN 0.289 nan 8.360 nan 0.000 0.410 185 L N 2.966 124.226 121.223 0.061 0.000 2.410 185 L HA 0.428 4.781 4.340 0.020 0.000 0.270 185 L C 0.259 177.168 176.870 0.065 0.000 0.983 185 L CA -1.072 53.826 54.840 0.097 0.000 0.822 185 L CB 2.002 44.120 42.059 0.099 0.000 1.285 185 L HN 0.455 nan 8.230 nan 0.000 0.409 186 S N -0.305 115.435 115.700 0.068 0.000 2.634 186 S HA 0.146 4.628 4.470 0.020 0.000 0.261 186 S C 0.508 175.135 174.600 0.044 0.000 1.271 186 S CA -0.560 57.668 58.200 0.046 0.000 0.985 186 S CB 1.105 64.329 63.200 0.040 0.000 0.968 186 S HN 0.615 nan 8.310 nan 0.000 0.568 187 D N 0.831 121.250 120.400 0.032 0.000 2.144 187 D HA -0.063 4.589 4.640 0.020 0.000 0.199 187 D C 1.776 178.099 176.300 0.038 0.000 0.984 187 D CA 1.452 55.470 54.000 0.030 0.000 0.834 187 D CB -0.340 40.473 40.800 0.021 0.000 0.955 187 D HN 0.686 nan 8.370 nan 0.000 0.465 188 E N 0.498 120.719 120.200 0.035 0.000 2.107 188 E HA -0.083 4.279 4.350 0.020 0.000 0.191 188 E C 2.140 178.782 176.600 0.071 0.000 0.982 188 E CA 0.605 57.027 56.400 0.037 0.000 0.809 188 E CB -0.095 29.610 29.700 0.010 0.000 0.756 188 E HN 0.350 nan 8.360 nan 0.000 0.459 189 Q N -0.024 119.822 119.800 0.075 0.000 2.079 189 Q HA -0.100 4.253 4.340 0.020 0.000 0.200 189 Q C 2.276 178.352 176.000 0.127 0.000 0.974 189 Q CA 1.105 56.978 55.803 0.117 0.000 0.840 189 Q CB -0.094 28.708 28.738 0.106 0.000 0.898 189 Q HN 0.120 nan 8.270 nan 0.000 0.430 190 R N 0.959 121.513 120.500 0.090 0.000 2.081 190 R HA -0.181 4.172 4.340 0.020 0.000 0.235 190 R C 1.946 178.285 176.300 0.064 0.000 1.131 190 R CA 1.538 57.679 56.100 0.067 0.000 0.960 190 R CB -0.006 30.321 30.300 0.044 0.000 0.856 190 R HN 0.272 nan 8.270 nan 0.000 0.436 191 E N -0.855 119.390 120.200 0.075 0.000 2.107 191 E HA -0.231 4.132 4.350 0.020 0.000 0.191 191 E C 1.823 178.487 176.600 0.106 0.000 0.982 191 E CA 1.064 57.506 56.400 0.070 0.000 0.809 191 E CB -0.076 29.660 29.700 0.061 0.000 0.756 191 E HN 0.402 nan 8.360 nan 0.000 0.459 192 H N 0.817 119.902 119.070 0.025 0.000 2.321 192 H HA -0.108 4.460 4.556 0.020 0.000 0.300 192 H C 2.088 177.444 175.328 0.046 0.000 1.087 192 H CA 1.789 57.856 56.048 0.031 0.000 1.319 192 H CB -0.384 29.391 29.762 0.022 0.000 1.379 192 H HN 0.219 nan 8.280 nan 0.000 0.501 193 L N -0.487 120.716 121.223 -0.034 0.000 2.046 193 L HA -0.151 4.201 4.340 0.020 0.000 0.208 193 L C 2.209 179.058 176.870 -0.034 0.000 1.077 193 L CA 1.371 56.174 54.840 -0.062 0.000 0.747 193 L CB -0.248 41.825 42.059 0.023 0.000 0.896 193 L HN 0.324 nan 8.230 nan 0.000 0.432 194 L N -0.520 120.701 121.223 -0.005 0.000 2.056 194 L HA -0.213 4.140 4.340 0.020 0.000 0.207 194 L C 2.652 179.525 176.870 0.005 0.000 1.078 194 L CA 1.260 56.100 54.840 0.000 0.000 0.749 194 L CB -0.454 41.607 42.059 0.003 0.000 0.901 194 L HN 0.193 nan 8.230 nan 0.000 0.433 195 K N -0.109 120.295 120.400 0.007 0.000 2.032 195 K HA -0.258 4.074 4.320 0.020 0.000 0.209 195 K C 2.071 178.666 176.600 -0.008 0.000 1.048 195 K CA 1.664 57.958 56.287 0.011 0.000 0.927 195 K CB -0.097 32.430 32.500 0.046 0.000 0.712 195 K HN 0.093 nan 8.250 nan 0.000 0.441 196 E N 0.695 120.866 120.200 -0.048 0.000 2.110 196 E HA -0.151 4.212 4.350 0.020 0.000 0.193 196 E C 1.696 178.239 176.600 -0.096 0.000 0.988 196 E CA 1.362 57.728 56.400 -0.056 0.000 0.804 196 E CB -0.089 29.547 29.700 -0.107 0.000 0.745 196 E HN 0.326 nan 8.360 nan 0.000 0.458 197 A N -0.620 122.183 122.820 -0.028 0.000 1.898 197 A HA -0.152 4.181 4.320 0.020 0.000 0.216 197 A C 2.440 180.108 177.584 0.140 0.000 1.181 197 A CA 1.924 53.999 52.037 0.064 0.000 0.620 197 A CB -0.997 18.110 19.000 0.179 0.000 0.819 197 A HN 0.321 nan 8.150 nan 0.000 0.442 198 T N 0.335 114.944 114.554 0.091 0.000 2.684 198 T HA -0.150 4.213 4.350 0.020 0.000 0.267 198 T C 1.514 176.225 174.700 0.019 0.000 1.036 198 T CA 1.775 63.921 62.100 0.077 0.000 1.148 198 T CB -0.459 68.417 68.868 0.014 0.000 0.863 198 T HN 0.465 nan 8.240 nan 0.000 0.436 199 D N 0.983 121.347 120.400 -0.061 0.000 2.178 199 D HA 0.012 4.664 4.640 0.020 0.000 0.201 199 D C 2.270 178.449 176.300 -0.203 0.000 0.980 199 D CA 1.037 54.917 54.000 -0.199 0.000 0.842 199 D CB -0.455 40.269 40.800 -0.127 0.000 0.948 199 D HN 0.406 nan 8.370 nan 0.000 0.472 200 A N 0.158 122.912 122.820 -0.110 0.000 1.883 200 A HA -0.180 4.152 4.320 0.020 0.000 0.217 200 A C 2.085 179.538 177.584 -0.218 0.000 1.186 200 A CA 1.046 52.987 52.037 -0.161 0.000 0.624 200 A CB -1.071 17.686 19.000 -0.405 0.000 0.822 200 A HN 0.185 nan 8.150 nan 0.000 0.444 201 F N -0.335 119.547 119.950 -0.113 0.000 2.216 201 F HA -0.142 4.396 4.527 0.019 0.000 0.300 201 F C 2.403 178.152 175.800 -0.085 0.000 1.085 201 F CA 1.422 59.380 58.000 -0.069 0.000 1.326 201 F CB -0.182 38.803 39.000 -0.025 0.000 1.027 201 F HN 0.039 nan 8.300 nan 0.000 0.497 202 V N -0.522 119.381 119.914 -0.018 0.000 2.307 202 V HA -0.310 3.822 4.120 0.020 0.000 0.245 202 V C 2.119 178.116 176.094 -0.161 0.000 1.045 202 V CA 1.806 64.037 62.300 -0.115 0.000 1.024 202 V CB -0.790 30.870 31.823 -0.271 0.000 0.651 202 V HN 0.237 nan 8.190 nan 0.000 0.449 203 F N 0.513 120.324 119.950 -0.231 0.000 2.095 203 F HA -0.239 4.297 4.527 0.016 0.000 0.298 203 F C 2.403 177.910 175.800 -0.489 0.000 1.104 203 F CA 2.186 59.924 58.000 -0.436 0.000 1.232 203 F CB -0.543 37.949 39.000 -0.848 0.000 0.987 203 F HN 0.179 nan 8.300 nan 0.000 0.475 204 N N -1.048 117.457 118.700 -0.325 0.000 2.166 204 N HA -0.252 4.500 4.740 0.020 0.000 0.186 204 N C 2.060 177.589 175.510 0.030 0.000 1.019 204 N CA 0.773 53.658 53.050 -0.275 0.000 0.856 204 N CB -0.193 38.167 38.487 -0.211 0.000 0.993 204 N HN 0.323 nan 8.380 nan 0.000 0.426 205 H N -0.187 118.915 119.070 0.054 0.000 2.357 205 H HA -0.101 4.472 4.556 0.029 0.000 0.301 205 H C 1.866 177.255 175.328 0.102 0.000 1.082 205 H CA 1.364 57.507 56.048 0.159 0.000 1.342 205 H CB 0.260 30.085 29.762 0.105 0.000 1.389 205 H HN 0.246 nan 8.280 nan 0.000 0.511 206 Q N 0.714 120.451 119.800 -0.104 0.000 2.224 206 Q HA -0.065 4.287 4.340 0.020 0.000 0.203 206 Q C 2.414 178.320 176.000 -0.157 0.000 0.970 206 Q CA 1.173 56.889 55.803 -0.146 0.000 0.865 206 Q CB -0.186 28.531 28.738 -0.035 0.000 0.922 206 Q HN 0.308 nan 8.270 nan 0.000 0.445 207 V N -0.021 119.773 119.914 -0.199 0.000 2.295 207 V HA -0.235 3.898 4.120 0.020 0.000 0.246 207 V C 1.760 177.642 176.094 -0.353 0.000 1.049 207 V CA 1.828 63.956 62.300 -0.287 0.000 1.024 207 V CB -0.659 30.913 31.823 -0.417 0.000 0.648 207 V HN 0.308 nan 8.190 nan 0.000 0.447 208 F N 0.812 120.671 119.950 -0.151 0.000 2.171 208 F HA -0.102 4.433 4.527 0.013 0.000 0.300 208 F C 2.415 178.102 175.800 -0.188 0.000 1.090 208 F CA 1.157 59.057 58.000 -0.166 0.000 1.293 208 F CB -1.189 37.812 39.000 0.002 0.000 1.013 208 F HN 0.091 nan 8.300 nan 0.000 0.486 209 A N 0.027 122.787 122.820 -0.099 0.000 1.902 209 A HA -0.197 4.135 4.320 0.020 0.000 0.217 209 A C 1.968 179.510 177.584 -0.070 0.000 1.181 209 A CA 2.109 54.082 52.037 -0.107 0.000 0.623 209 A CB -0.867 18.011 19.000 -0.202 0.000 0.818 209 A HN 0.268 nan 8.150 nan 0.000 0.443 210 D N -0.133 120.205 120.400 -0.103 0.000 2.144 210 D HA -0.084 4.568 4.640 0.020 0.000 0.200 210 D C 1.891 178.119 176.300 -0.119 0.000 0.978 210 D CA 0.824 54.771 54.000 -0.089 0.000 0.833 210 D CB -0.308 40.442 40.800 -0.084 0.000 0.961 210 D HN 0.435 nan 8.370 nan 0.000 0.470 211 L N 0.416 121.498 121.223 -0.234 0.000 2.046 211 L HA -0.064 4.288 4.340 0.020 0.000 0.208 211 L C 2.518 179.291 176.870 -0.163 0.000 1.077 211 L CA 1.363 55.966 54.840 -0.394 0.000 0.747 211 L CB -0.651 40.805 42.059 -1.004 0.000 0.896 211 L HN 0.105 nan 8.230 nan 0.000 0.432 212 G N -0.327 108.476 108.800 0.005 0.000 2.475 212 G HA2 -0.231 3.741 3.960 0.020 0.000 0.220 212 G HA3 -0.231 3.741 3.960 0.020 0.000 0.220 212 G C 1.038 176.004 174.900 0.109 0.000 1.125 212 G CA 0.463 45.681 45.100 0.196 0.000 0.755 212 G HN 0.201 nan 8.290 nan 0.000 0.565 213 K N 0.000 120.426 120.400 0.044 0.000 2.780 213 K HA 0.000 4.332 4.320 0.020 0.000 0.191 213 K CA 0.000 56.306 56.287 0.033 0.000 0.838 213 K CB 0.000 32.506 32.500 0.011 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543