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 1mln_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTIL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 1 V N 1.927 121.832 119.914 -0.015 0.000 2.655 1 V HA 0.455 4.575 4.120 -0.001 0.000 0.301 1 V C -0.935 175.133 176.094 -0.043 0.000 1.082 1 V CA -0.543 61.758 62.300 0.002 0.000 0.899 1 V CB 1.994 33.826 31.823 0.014 0.000 1.014 1 V HN 0.715 nan 8.190 nan 0.000 0.429 2 L N 3.743 124.910 121.223 -0.094 0.000 2.418 2 L HA 0.555 4.895 4.340 -0.001 0.000 0.265 2 L C 1.003 177.809 176.870 -0.107 0.000 1.143 2 L CA 0.779 55.440 54.840 -0.298 0.000 0.809 2 L CB 1.655 43.113 42.059 -1.002 0.000 1.124 2 L HN 0.910 nan 8.230 nan 0.000 0.456 3 S N 0.377 116.014 115.700 -0.106 0.000 2.645 3 S HA 0.192 4.662 4.470 -0.001 0.000 0.266 3 S C 0.897 175.571 174.600 0.123 0.000 1.258 3 S CA -0.298 57.916 58.200 0.024 0.000 0.990 3 S CB 0.968 64.166 63.200 -0.005 0.000 0.967 3 S HN 0.615 nan 8.310 nan 0.000 0.556 4 E N 1.217 121.525 120.200 0.179 0.000 2.153 4 E HA -0.001 4.349 4.350 -0.001 0.000 0.194 4 E C 1.954 178.656 176.600 0.170 0.000 0.988 4 E CA 1.763 58.307 56.400 0.240 0.000 0.811 4 E CB -1.132 28.658 29.700 0.149 0.000 0.746 4 E HN 0.836 nan 8.360 nan 0.000 0.466 5 G N 0.240 109.089 108.800 0.081 0.000 2.422 5 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 5 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 5 G C 1.443 176.357 174.900 0.024 0.000 1.146 5 G CA 0.806 45.934 45.100 0.046 0.000 0.769 5 G HN 0.357 nan 8.290 nan 0.000 0.547 6 E N -0.365 119.810 120.200 -0.042 0.000 2.047 6 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 6 E C 2.208 178.741 176.600 -0.112 0.000 0.987 6 E CA 0.766 57.085 56.400 -0.135 0.000 0.799 6 E CB -0.222 29.309 29.700 -0.282 0.000 0.752 6 E HN 0.696 nan 8.360 nan 0.000 0.449 7 W N 1.275 122.591 121.300 0.027 0.000 2.342 7 W HA -0.211 4.449 4.660 -0.000 0.000 0.297 7 W C 2.584 179.134 176.519 0.050 0.000 1.213 7 W CA 0.340 57.704 57.345 0.031 0.000 1.251 7 W CB 0.010 29.484 29.460 0.024 0.000 1.136 7 W HN 0.091 nan 8.180 nan 0.000 0.526 8 Q N 0.179 120.134 119.800 0.259 0.000 2.084 8 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 8 Q C 2.218 178.335 176.000 0.194 0.000 0.978 8 Q CA 1.358 57.279 55.803 0.197 0.000 0.844 8 Q CB -0.984 27.831 28.738 0.128 0.000 0.898 8 Q HN 0.449 nan 8.270 nan 0.000 0.426 9 L N -0.372 120.935 121.223 0.140 0.000 2.131 9 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 9 L C 2.323 179.322 176.870 0.214 0.000 1.092 9 L CA 0.614 55.542 54.840 0.147 0.000 0.759 9 L CB -0.362 41.737 42.059 0.067 0.000 0.903 9 L HN 0.023 nan 8.230 nan 0.000 0.435 10 V N -0.173 119.863 119.914 0.204 0.000 2.407 10 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 10 V C 2.171 178.437 176.094 0.287 0.000 1.041 10 V CA 1.335 63.781 62.300 0.243 0.000 1.040 10 V CB -0.158 31.796 31.823 0.219 0.000 0.671 10 V HN 0.346 nan 8.190 nan 0.000 0.455 11 L N -0.733 120.659 121.223 0.283 0.000 2.418 11 L HA -0.047 4.292 4.340 -0.001 0.000 0.218 11 L C 2.405 179.408 176.870 0.222 0.000 1.125 11 L CA 0.981 55.972 54.840 0.252 0.000 0.835 11 L CB -0.587 41.590 42.059 0.197 0.000 0.953 11 L HN 0.436 nan 8.230 nan 0.000 0.454 12 H N -0.647 118.507 119.070 0.139 0.000 2.372 12 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 12 H C 2.082 177.443 175.328 0.055 0.000 1.065 12 H CA 1.533 57.633 56.048 0.087 0.000 1.364 12 H CB 0.235 30.043 29.762 0.077 0.000 1.406 12 H HN 0.026 nan 8.280 nan 0.000 0.521 13 V N 0.231 120.195 119.914 0.084 0.000 2.719 13 V HA -0.123 3.996 4.120 -0.001 0.000 0.252 13 V C 1.985 177.965 176.094 -0.189 0.000 1.065 13 V CA 1.249 63.499 62.300 -0.082 0.000 1.086 13 V CB -0.516 31.390 31.823 0.139 0.000 0.700 13 V HN 0.677 nan 8.190 nan 0.000 0.467 14 W N 0.494 121.697 121.300 -0.163 0.000 2.363 14 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 14 W C 2.248 178.629 176.519 -0.229 0.000 1.212 14 W CA 1.544 58.778 57.345 -0.184 0.000 1.260 14 W CB -0.203 29.207 29.460 -0.083 0.000 1.131 14 W HN 0.406 nan 8.180 nan 0.000 0.530 15 A N 0.589 123.327 122.820 -0.136 0.000 2.019 15 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 15 A C 1.949 179.337 177.584 -0.328 0.000 1.164 15 A CA 1.381 53.301 52.037 -0.196 0.000 0.644 15 A CB -0.447 18.462 19.000 -0.151 0.000 0.805 15 A HN 0.075 nan 8.150 nan 0.000 0.449 16 K N -0.297 119.832 120.400 -0.452 0.000 2.044 16 K HA 0.015 4.335 4.320 -0.001 0.000 0.204 16 K C 1.976 178.247 176.600 -0.549 0.000 1.049 16 K CA 1.168 57.175 56.287 -0.467 0.000 0.945 16 K CB -1.164 30.937 32.500 -0.666 0.000 0.724 16 K HN 0.311 nan 8.250 nan 0.000 0.440 17 V N 2.295 121.674 119.914 -0.891 0.000 2.282 17 V HA -0.244 3.875 4.120 -0.001 0.000 0.249 17 V C 1.994 177.545 176.094 -0.904 0.000 1.057 17 V CA 1.845 63.361 62.300 -1.307 0.000 1.032 17 V CB -0.534 30.310 31.823 -1.632 0.000 0.645 17 V HN 0.403 nan 8.190 nan 0.000 0.447 18 E N -0.179 119.590 120.200 -0.719 0.000 2.463 18 E HA -0.114 4.236 4.350 -0.001 0.000 0.201 18 E C 2.086 178.547 176.600 -0.231 0.000 1.045 18 E CA 0.774 56.929 56.400 -0.408 0.000 0.872 18 E CB -0.209 29.327 29.700 -0.273 0.000 0.797 18 E HN 0.652 nan 8.360 nan 0.000 0.538 19 A N 1.101 123.797 122.820 -0.207 0.000 2.067 19 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 19 A C 0.909 178.465 177.584 -0.047 0.000 1.156 19 A CA 0.797 52.777 52.037 -0.094 0.000 0.683 19 A CB 0.389 19.358 19.000 -0.051 0.000 0.808 19 A HN 0.087 nan 8.150 nan 0.000 0.455 20 D N -1.209 119.173 120.400 -0.031 0.000 2.586 20 D HA 0.310 4.950 4.640 -0.001 0.000 0.254 20 D C 0.626 176.971 176.300 0.076 0.000 1.248 20 D CA -0.249 53.782 54.000 0.051 0.000 0.843 20 D CB 0.500 41.369 40.800 0.116 0.000 1.332 20 D HN -0.127 nan 8.370 nan 0.000 0.523 21 V N 1.762 121.653 119.914 -0.038 0.000 2.358 21 V HA -0.127 3.993 4.120 -0.001 0.000 0.246 21 V C 2.552 178.648 176.094 0.003 0.000 1.047 21 V CA 2.129 64.390 62.300 -0.065 0.000 1.035 21 V CB -0.609 31.169 31.823 -0.075 0.000 0.658 21 V HN 0.563 nan 8.190 nan 0.000 0.452 22 A N 0.554 123.376 122.820 0.003 0.000 1.930 22 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 22 A C 2.405 179.985 177.584 -0.007 0.000 1.175 22 A CA 1.857 53.893 52.037 -0.002 0.000 0.627 22 A CB -1.156 17.839 19.000 -0.009 0.000 0.815 22 A HN 0.516 nan 8.150 nan 0.000 0.443 23 G N -1.090 107.707 108.800 -0.004 0.000 2.421 23 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 23 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 23 G C 1.380 176.232 174.900 -0.081 0.000 1.171 23 G CA 1.290 46.354 45.100 -0.060 0.000 0.775 23 G HN 0.669 nan 8.290 nan 0.000 0.543 24 H N 0.266 119.280 119.070 -0.094 0.000 2.353 24 H HA 0.010 4.566 4.556 -0.001 0.000 0.300 24 H C 2.844 178.122 175.328 -0.082 0.000 1.090 24 H CA 1.439 57.428 56.048 -0.098 0.000 1.327 24 H CB -0.457 29.215 29.762 -0.151 0.000 1.383 24 H HN 0.354 nan 8.280 nan 0.000 0.508 25 G N 0.015 108.849 108.800 0.056 0.000 2.440 25 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.218 25 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.218 25 G C 1.596 176.469 174.900 -0.045 0.000 1.154 25 G CA 0.932 46.034 45.100 0.004 0.000 0.767 25 G HN 0.398 nan 8.290 nan 0.000 0.552 26 Q N -0.206 119.558 119.800 -0.060 0.000 2.030 26 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 26 Q C 2.341 178.280 176.000 -0.101 0.000 0.986 26 Q CA 1.640 57.389 55.803 -0.091 0.000 0.843 26 Q CB -0.103 28.584 28.738 -0.084 0.000 0.904 26 Q HN 0.347 nan 8.270 nan 0.000 0.420 27 D N 0.214 120.559 120.400 -0.091 0.000 2.106 27 D HA -0.195 4.445 4.640 -0.001 0.000 0.191 27 D C 1.777 178.032 176.300 -0.075 0.000 0.997 27 D CA 1.212 55.161 54.000 -0.086 0.000 0.834 27 D CB -0.257 40.481 40.800 -0.103 0.000 0.956 27 D HN 0.259 nan 8.370 nan 0.000 0.448 28 I N 0.234 120.773 120.570 -0.052 0.000 2.163 28 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 28 I C 2.411 178.432 176.117 -0.160 0.000 1.085 28 I CA 0.758 62.031 61.300 -0.045 0.000 1.347 28 I CB -0.134 37.875 38.000 0.014 0.000 1.044 28 I HN 0.027 nan 8.210 nan 0.000 0.408 29 L N 0.130 121.206 121.223 -0.245 0.000 2.056 29 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 29 L C 2.514 178.962 176.870 -0.703 0.000 1.078 29 L CA 1.400 55.897 54.840 -0.572 0.000 0.749 29 L CB -0.394 41.363 42.059 -0.504 0.000 0.901 29 L HN 0.214 nan 8.230 nan 0.000 0.433 30 I N -0.201 120.181 120.570 -0.313 0.000 2.208 30 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 30 I C 2.801 178.832 176.117 -0.145 0.000 1.097 30 I CA 1.070 62.282 61.300 -0.146 0.000 1.363 30 I CB -0.266 37.691 38.000 -0.072 0.000 1.051 30 I HN 0.273 nan 8.210 nan 0.000 0.413 31 R N 1.656 122.060 120.500 -0.160 0.000 2.096 31 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 31 R C 2.084 178.296 176.300 -0.146 0.000 1.127 31 R CA 1.738 57.744 56.100 -0.156 0.000 0.968 31 R CB -1.065 29.158 30.300 -0.129 0.000 0.861 31 R HN 0.329 nan 8.270 nan 0.000 0.440 32 L N -0.341 120.774 121.223 -0.180 0.000 2.017 32 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 32 L C 1.766 178.637 176.870 0.002 0.000 1.073 32 L CA 1.758 56.544 54.840 -0.090 0.000 0.745 32 L CB -0.606 41.338 42.059 -0.193 0.000 0.894 32 L HN 0.134 nan 8.230 nan 0.000 0.432 33 F N 0.177 120.131 119.950 0.007 0.000 2.325 33 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 33 F C 2.329 178.092 175.800 -0.061 0.000 1.090 33 F CA 0.844 58.838 58.000 -0.010 0.000 1.392 33 F CB -0.916 38.069 39.000 -0.024 0.000 1.053 33 F HN 0.127 nan 8.300 nan 0.000 0.521 34 K N -0.309 120.133 120.400 0.070 0.000 2.044 34 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 34 K C 2.258 178.780 176.600 -0.130 0.000 1.049 34 K CA 1.371 57.642 56.287 -0.027 0.000 0.945 34 K CB -0.436 32.023 32.500 -0.067 0.000 0.724 34 K HN 0.065 nan 8.250 nan 0.000 0.440 35 S N 0.270 115.834 115.700 -0.227 0.000 2.356 35 S HA -0.094 4.375 4.470 -0.001 0.000 0.223 35 S C 0.639 174.785 174.600 -0.756 0.000 1.032 35 S CA 0.995 58.896 58.200 -0.498 0.000 1.005 35 S CB -0.133 62.711 63.200 -0.594 0.000 0.867 35 S HN 0.332 nan 8.310 nan 0.000 0.449 36 H N -0.003 118.959 119.070 -0.180 0.000 2.541 36 H HA 0.260 4.816 4.556 -0.001 0.000 0.246 36 H C -2.313 172.986 175.328 -0.048 0.000 1.341 36 H CA -1.843 54.067 56.048 -0.230 0.000 1.469 36 H CB 0.850 30.316 29.762 -0.495 0.000 1.472 36 H HN 0.210 nan 8.280 nan 0.000 0.503 37 P HA -0.200 nan 4.420 nan 0.000 0.219 37 P C 1.721 179.070 177.300 0.082 0.000 1.146 37 P CA 1.066 64.208 63.100 0.071 0.000 0.808 37 P CB 0.434 32.146 31.700 0.020 0.000 0.779 38 E N 0.252 120.506 120.200 0.090 0.000 2.110 38 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 38 E C 1.579 178.242 176.600 0.104 0.000 0.988 38 E CA 2.229 58.698 56.400 0.117 0.000 0.804 38 E CB -1.948 27.864 29.700 0.185 0.000 0.745 38 E HN 0.329 nan 8.360 nan 0.000 0.458 39 T N 0.121 114.683 114.554 0.013 0.000 2.803 39 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 39 T C 1.975 176.877 174.700 0.337 0.000 1.052 39 T CA 1.280 63.407 62.100 0.045 0.000 1.136 39 T CB -0.467 68.458 68.868 0.095 0.000 0.864 39 T HN 0.130 nan 8.240 nan 0.000 0.467 40 L N 1.550 122.881 121.223 0.180 0.000 2.191 40 L HA 0.042 4.382 4.340 -0.001 0.000 0.212 40 L C 2.382 179.295 176.870 0.071 0.000 1.103 40 L CA 1.594 56.353 54.840 -0.135 0.000 0.769 40 L CB -0.880 40.937 42.059 -0.403 0.000 0.908 40 L HN 0.342 nan 8.230 nan 0.000 0.438 41 E N -0.798 119.456 120.200 0.091 0.000 2.265 41 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 41 E C 1.676 178.316 176.600 0.066 0.000 0.996 41 E CA 0.644 57.090 56.400 0.076 0.000 0.832 41 E CB 0.019 29.774 29.700 0.092 0.000 0.756 41 E HN 0.399 nan 8.360 nan 0.000 0.491 42 K N 0.086 120.536 120.400 0.083 0.000 2.439 42 K HA -0.014 4.305 4.320 -0.001 0.000 0.197 42 K C -0.040 176.357 176.600 -0.337 0.000 1.041 42 K CA 0.454 56.678 56.287 -0.106 0.000 0.970 42 K CB 0.053 32.475 32.500 -0.131 0.000 0.773 42 K HN 0.068 nan 8.250 nan 0.000 0.479 43 F N 1.296 121.168 119.950 -0.130 0.000 2.334 43 F HA 0.108 4.635 4.527 -0.001 0.000 0.367 43 F C 0.995 176.597 175.800 -0.331 0.000 1.115 43 F CA -0.646 57.155 58.000 -0.332 0.000 1.116 43 F CB 1.130 39.833 39.000 -0.494 0.000 1.230 43 F HN -0.158 nan 8.300 nan 0.000 0.484 44 D N 1.109 121.409 120.400 -0.167 0.000 2.348 44 D HA -0.063 4.577 4.640 -0.001 0.000 0.216 44 D C 2.196 178.421 176.300 -0.125 0.000 0.970 44 D CA 0.916 54.848 54.000 -0.113 0.000 0.889 44 D CB 0.073 40.815 40.800 -0.098 0.000 0.912 44 D HN 0.437 nan 8.370 nan 0.000 0.524 45 R N -0.919 119.419 120.500 -0.271 0.000 2.173 45 R HA 0.024 4.364 4.340 -0.001 0.000 0.208 45 R C 0.782 177.040 176.300 -0.070 0.000 1.035 45 R CA 0.775 56.736 56.100 -0.232 0.000 1.004 45 R CB 0.187 30.251 30.300 -0.393 0.000 0.917 45 R HN 0.110 nan 8.270 nan 0.000 0.462 46 F N -0.652 119.385 119.950 0.146 0.000 2.712 46 F HA 0.311 4.838 4.527 -0.001 0.000 0.297 46 F C 1.623 177.377 175.800 -0.076 0.000 1.114 46 F CA -0.625 57.397 58.000 0.036 0.000 1.305 46 F CB -0.541 38.352 39.000 -0.178 0.000 1.086 46 F HN -0.190 nan 8.300 nan 0.000 0.599 47 K N 0.927 121.375 120.400 0.080 0.000 2.192 47 K HA -0.323 3.997 4.320 -0.001 0.000 0.214 47 K C 2.083 178.680 176.600 -0.005 0.000 1.046 47 K CA 2.549 58.853 56.287 0.029 0.000 0.937 47 K CB -0.387 32.154 32.500 0.067 0.000 0.734 47 K HN 0.476 nan 8.250 nan 0.000 0.473 48 H N -0.183 118.885 119.070 -0.002 0.000 2.524 48 H HA 0.019 4.575 4.556 -0.001 0.000 0.282 48 H C 0.430 175.757 175.328 -0.003 0.000 1.016 48 H CA 0.300 56.347 56.048 -0.001 0.000 1.270 48 H CB -1.039 28.727 29.762 0.007 0.000 1.394 48 H HN 0.155 nan 8.280 nan 0.000 0.568 49 L N 1.783 122.605 121.223 -0.668 0.000 2.559 49 L HA -0.025 4.315 4.340 -0.001 0.000 0.274 49 L C 1.268 178.018 176.870 -0.200 0.000 1.205 49 L CA 0.331 54.925 54.840 -0.409 0.000 0.907 49 L CB 0.610 42.473 42.059 -0.326 0.000 1.153 49 L HN 0.161 nan 8.230 nan 0.000 0.490 50 K N 0.931 121.255 120.400 -0.127 0.000 2.276 50 K HA 0.072 4.392 4.320 -0.001 0.000 0.198 50 K C 0.745 177.311 176.600 -0.056 0.000 1.052 50 K CA 0.649 56.892 56.287 -0.072 0.000 0.984 50 K CB 0.420 32.896 32.500 -0.040 0.000 0.836 50 K HN 0.821 nan 8.250 nan 0.000 0.490 51 T N -2.408 112.113 114.554 -0.055 0.000 2.910 51 T HA 0.205 4.555 4.350 -0.001 0.000 0.287 51 T C 0.791 175.468 174.700 -0.038 0.000 1.050 51 T CA -0.882 61.194 62.100 -0.040 0.000 1.011 51 T CB 2.149 70.998 68.868 -0.031 0.000 1.195 51 T HN 0.060 nan 8.240 nan 0.000 0.540 52 E N -0.135 120.048 120.200 -0.029 0.000 2.208 52 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 52 E C 2.088 178.668 176.600 -0.033 0.000 0.988 52 E CA 0.881 57.266 56.400 -0.026 0.000 0.828 52 E CB -0.416 29.269 29.700 -0.026 0.000 0.763 52 E HN 0.735 nan 8.360 nan 0.000 0.478 53 A N 0.984 123.785 122.820 -0.032 0.000 1.929 53 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 53 A C 1.899 179.461 177.584 -0.036 0.000 1.176 53 A CA 1.247 53.264 52.037 -0.032 0.000 0.628 53 A CB -0.333 18.651 19.000 -0.026 0.000 0.816 53 A HN 0.266 nan 8.150 nan 0.000 0.444 54 E N -0.647 119.528 120.200 -0.041 0.000 2.077 54 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 54 E C 2.062 178.621 176.600 -0.067 0.000 0.989 54 E CA 1.459 57.829 56.400 -0.050 0.000 0.800 54 E CB -0.238 29.422 29.700 -0.067 0.000 0.746 54 E HN 0.648 nan 8.360 nan 0.000 0.452 55 M N 0.279 119.837 119.600 -0.070 0.000 2.117 55 M HA -0.183 4.297 4.480 -0.001 0.000 0.262 55 M C 2.098 178.350 176.300 -0.081 0.000 1.065 55 M CA 1.452 56.704 55.300 -0.080 0.000 1.114 55 M CB -0.082 32.501 32.600 -0.029 0.000 1.361 55 M HN -0.105 nan 8.290 nan 0.000 0.408 56 K N -0.037 120.327 120.400 -0.060 0.000 2.283 56 K HA -0.044 4.276 4.320 -0.001 0.000 0.202 56 K C 1.612 178.178 176.600 -0.055 0.000 1.048 56 K CA 1.155 57.407 56.287 -0.059 0.000 0.948 56 K CB -0.048 32.423 32.500 -0.049 0.000 0.742 56 K HN 0.298 nan 8.250 nan 0.000 0.458 57 A N 0.358 123.149 122.820 -0.049 0.000 2.267 57 A HA 0.059 4.379 4.320 -0.001 0.000 0.213 57 A C 0.751 178.315 177.584 -0.035 0.000 1.192 57 A CA -0.142 51.874 52.037 -0.035 0.000 0.851 57 A CB 0.311 19.298 19.000 -0.022 0.000 0.881 57 A HN 0.121 nan 8.150 nan 0.000 0.494 58 S N 0.124 115.788 115.700 -0.060 0.000 2.422 58 S HA 0.210 4.680 4.470 -0.001 0.000 0.283 58 S C 0.867 175.429 174.600 -0.063 0.000 1.163 58 S CA -0.206 57.959 58.200 -0.057 0.000 1.054 58 S CB 0.742 63.875 63.200 -0.111 0.000 0.967 58 S HN 0.406 nan 8.310 nan 0.000 0.499 59 E N 3.851 124.043 120.200 -0.014 0.000 2.110 59 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 59 E C 1.079 177.684 176.600 0.008 0.000 0.988 59 E CA 1.629 58.027 56.400 -0.003 0.000 0.804 59 E CB -0.026 29.688 29.700 0.023 0.000 0.745 59 E HN 0.775 nan 8.360 nan 0.000 0.458 60 D N -0.190 120.237 120.400 0.045 0.000 2.104 60 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 60 D C 1.935 178.219 176.300 -0.026 0.000 0.994 60 D CA 0.813 54.895 54.000 0.137 0.000 0.830 60 D CB -0.281 40.730 40.800 0.351 0.000 0.959 60 D HN 0.195 nan 8.370 nan 0.000 0.452 61 L N 0.523 121.469 121.223 -0.461 0.000 2.079 61 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 61 L C 2.151 178.857 176.870 -0.274 0.000 1.081 61 L CA 1.569 55.918 54.840 -0.819 0.000 0.752 61 L CB -0.103 41.492 42.059 -0.772 0.000 0.896 61 L HN -0.039 nan 8.230 nan 0.000 0.433 62 K N -0.343 119.966 120.400 -0.151 0.000 2.097 62 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 62 K C 2.058 178.652 176.600 -0.010 0.000 1.050 62 K CA 1.142 57.386 56.287 -0.072 0.000 0.938 62 K CB 0.038 32.507 32.500 -0.053 0.000 0.718 62 K HN 0.225 nan 8.250 nan 0.000 0.442 63 K N -0.303 120.118 120.400 0.034 0.000 2.057 63 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 63 K C 2.206 178.877 176.600 0.118 0.000 1.049 63 K CA 1.640 57.976 56.287 0.082 0.000 0.931 63 K CB -0.493 32.081 32.500 0.123 0.000 0.714 63 K HN 0.342 nan 8.250 nan 0.000 0.440 64 H N 0.584 119.720 119.070 0.110 0.000 2.387 64 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 64 H C 2.071 177.476 175.328 0.129 0.000 1.090 64 H CA 1.794 57.952 56.048 0.184 0.000 1.332 64 H CB -0.519 29.450 29.762 0.346 0.000 1.386 64 H HN 0.314 nan 8.280 nan 0.000 0.516 65 G N -0.367 108.428 108.800 -0.009 0.000 2.440 65 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 65 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 65 G C 1.873 176.747 174.900 -0.044 0.000 1.154 65 G CA 1.219 46.294 45.100 -0.042 0.000 0.767 65 G HN 0.379 nan 8.290 nan 0.000 0.552 66 V N 0.855 120.753 119.914 -0.026 0.000 2.343 66 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 66 V C 3.154 179.239 176.094 -0.015 0.000 1.051 66 V CA 2.368 64.663 62.300 -0.008 0.000 1.036 66 V CB -0.922 30.905 31.823 0.007 0.000 0.654 66 V HN 0.400 nan 8.190 nan 0.000 0.451 67 T N 0.352 114.873 114.554 -0.056 0.000 2.652 67 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 67 T C 1.821 176.484 174.700 -0.061 0.000 1.039 67 T CA 2.094 64.158 62.100 -0.059 0.000 1.153 67 T CB -0.329 68.474 68.868 -0.109 0.000 0.863 67 T HN 0.331 nan 8.240 nan 0.000 0.428 68 I N 0.611 121.098 120.570 -0.139 0.000 2.163 68 I HA -0.155 4.015 4.170 -0.001 0.000 0.243 68 I C 2.324 178.458 176.117 0.028 0.000 1.085 68 I CA 1.298 62.578 61.300 -0.034 0.000 1.347 68 I CB -0.346 37.648 38.000 -0.010 0.000 1.044 68 I HN 0.208 nan 8.210 nan 0.000 0.408 69 L N -0.264 120.994 121.223 0.058 0.000 2.156 69 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 69 L C 2.577 179.563 176.870 0.193 0.000 1.095 69 L CA 1.313 56.256 54.840 0.172 0.000 0.770 69 L CB -0.865 41.284 42.059 0.150 0.000 0.914 69 L HN 0.283 nan 8.230 nan 0.000 0.439 70 T N 0.118 114.734 114.554 0.103 0.000 2.737 70 T HA -0.142 4.208 4.350 -0.001 0.000 0.265 70 T C 2.028 176.763 174.700 0.059 0.000 1.038 70 T CA 1.332 63.490 62.100 0.097 0.000 1.144 70 T CB -0.179 68.723 68.868 0.057 0.000 0.866 70 T HN 0.429 nan 8.240 nan 0.000 0.434 71 A N 1.158 123.995 122.820 0.028 0.000 1.972 71 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 71 A C 2.218 179.750 177.584 -0.086 0.000 1.169 71 A CA 1.169 53.202 52.037 -0.006 0.000 0.635 71 A CB -0.684 18.325 19.000 0.014 0.000 0.810 71 A HN 0.403 nan 8.150 nan 0.000 0.446 72 L N -0.069 121.080 121.223 -0.124 0.000 2.109 72 L HA 0.086 4.426 4.340 -0.001 0.000 0.207 72 L C 2.317 178.942 176.870 -0.409 0.000 1.086 72 L CA 2.142 56.789 54.840 -0.323 0.000 0.760 72 L CB -1.071 40.804 42.059 -0.307 0.000 0.910 72 L HN 0.266 nan 8.230 nan 0.000 0.437 73 G N -0.987 107.689 108.800 -0.206 0.000 2.422 73 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 73 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 73 G C 1.548 176.325 174.900 -0.204 0.000 1.146 73 G CA 0.667 45.604 45.100 -0.272 0.000 0.769 73 G HN 0.600 nan 8.290 nan 0.000 0.547 74 A N 0.306 123.065 122.820 -0.102 0.000 2.014 74 A HA 0.219 4.538 4.320 -0.001 0.000 0.218 74 A C 2.317 179.840 177.584 -0.103 0.000 1.163 74 A CA 0.763 52.756 52.037 -0.072 0.000 0.652 74 A CB -0.207 18.778 19.000 -0.026 0.000 0.808 74 A HN 0.372 nan 8.150 nan 0.000 0.449 75 I N -0.489 119.991 120.570 -0.150 0.000 2.286 75 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 75 I C 2.196 178.231 176.117 -0.136 0.000 1.104 75 I CA 0.848 62.078 61.300 -0.116 0.000 1.397 75 I CB -0.164 37.711 38.000 -0.209 0.000 1.072 75 I HN 0.270 nan 8.210 nan 0.000 0.417 76 L N 0.314 121.378 121.223 -0.265 0.000 2.141 76 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 76 L C 2.338 179.035 176.870 -0.287 0.000 1.094 76 L CA 1.311 56.007 54.840 -0.241 0.000 0.763 76 L CB -0.493 41.325 42.059 -0.402 0.000 0.908 76 L HN 0.142 nan 8.230 nan 0.000 0.437 77 K N -0.270 119.986 120.400 -0.240 0.000 2.283 77 K HA -0.114 4.206 4.320 -0.001 0.000 0.202 77 K C 1.959 178.418 176.600 -0.235 0.000 1.048 77 K CA 0.620 56.791 56.287 -0.194 0.000 0.948 77 K CB 0.093 32.528 32.500 -0.108 0.000 0.742 77 K HN 0.057 nan 8.250 nan 0.000 0.458 78 K N 0.974 121.244 120.400 -0.218 0.000 2.211 78 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 78 K C 0.195 176.594 176.600 -0.335 0.000 1.050 78 K CA 0.772 56.948 56.287 -0.184 0.000 0.945 78 K CB -0.048 32.413 32.500 -0.065 0.000 0.732 78 K HN 0.095 nan 8.250 nan 0.000 0.451 79 K N -0.716 119.227 120.400 -0.762 0.000 3.162 79 K HA -0.224 4.095 4.320 -0.001 0.000 0.268 79 K C 0.625 176.728 176.600 -0.828 0.000 1.062 79 K CA 0.204 55.519 56.287 -1.619 0.000 0.769 79 K CB -1.827 29.872 32.500 -1.335 0.000 1.274 79 K HN 0.470 nan 8.250 nan 0.000 0.478 80 G N -0.459 108.067 108.800 -0.456 0.000 2.284 80 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.230 80 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.230 80 G C -0.095 174.329 174.900 -0.792 0.000 1.021 80 G CA 0.264 45.142 45.100 -0.371 0.000 0.619 80 G HN 0.541 nan 8.290 nan 0.000 0.510 81 H N 1.647 120.493 119.070 -0.373 0.000 2.799 81 H HA 0.446 5.001 4.556 -0.000 0.000 0.225 81 H C 1.440 176.631 175.328 -0.228 0.000 1.904 81 H CA 0.569 56.451 56.048 -0.276 0.000 1.344 81 H CB -0.475 29.182 29.762 -0.176 0.000 1.744 81 H HN 0.775 nan 8.280 nan 0.000 0.542 82 H N -0.642 118.442 119.070 0.024 0.000 2.784 82 H HA 0.110 4.666 4.556 -0.001 0.000 0.273 82 H C 0.585 175.934 175.328 0.035 0.000 1.112 82 H CA -0.118 55.944 56.048 0.023 0.000 1.162 82 H CB 0.540 30.309 29.762 0.012 0.000 1.586 82 H HN 0.321 nan 8.280 nan 0.000 0.548 83 E N 2.685 123.009 120.200 0.207 0.000 2.113 83 E HA -0.273 4.076 4.350 -0.001 0.000 0.210 83 E C 2.403 179.077 176.600 0.124 0.000 1.040 83 E CA 2.091 58.594 56.400 0.172 0.000 0.847 83 E CB -0.461 29.291 29.700 0.087 0.000 0.755 83 E HN 0.593 nan 8.360 nan 0.000 0.459 84 A N 0.626 123.502 122.820 0.093 0.000 1.930 84 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 84 A C 1.981 179.609 177.584 0.074 0.000 1.175 84 A CA 1.647 53.726 52.037 0.070 0.000 0.627 84 A CB -0.425 18.606 19.000 0.051 0.000 0.815 84 A HN 0.161 nan 8.150 nan 0.000 0.443 85 E N -0.536 119.717 120.200 0.088 0.000 2.150 85 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 85 E C 1.683 178.326 176.600 0.071 0.000 0.985 85 E CA 0.619 57.063 56.400 0.073 0.000 0.814 85 E CB -0.262 29.480 29.700 0.069 0.000 0.752 85 E HN 0.453 nan 8.360 nan 0.000 0.466 86 L N 0.536 121.808 121.223 0.081 0.000 2.217 86 L HA -0.055 4.285 4.340 -0.001 0.000 0.211 86 L C 1.743 178.647 176.870 0.057 0.000 1.107 86 L CA 1.356 56.228 54.840 0.053 0.000 0.783 86 L CB -0.142 41.936 42.059 0.030 0.000 0.919 86 L HN -0.030 nan 8.230 nan 0.000 0.442 87 K N -0.011 120.429 120.400 0.066 0.000 1.978 87 K HA -0.154 4.166 4.320 -0.001 0.000 0.214 87 K C -0.463 176.179 176.600 0.071 0.000 1.049 87 K CA 2.035 58.361 56.287 0.064 0.000 0.939 87 K CB -1.290 31.243 32.500 0.056 0.000 0.721 87 K HN 0.259 nan 8.250 nan 0.000 0.441 88 P HA -0.169 nan 4.420 nan 0.000 0.220 88 P C 1.330 178.699 177.300 0.116 0.000 1.148 88 P CA 1.081 64.228 63.100 0.079 0.000 0.803 88 P CB 0.108 31.853 31.700 0.075 0.000 0.782 89 L N 0.007 121.297 121.223 0.113 0.000 2.072 89 L HA 0.030 4.370 4.340 -0.001 0.000 0.205 89 L C 2.517 179.492 176.870 0.175 0.000 1.079 89 L CA 1.826 56.744 54.840 0.131 0.000 0.752 89 L CB -1.345 40.742 42.059 0.046 0.000 0.906 89 L HN -0.100 nan 8.230 nan 0.000 0.436 90 A N -1.218 121.686 122.820 0.141 0.000 1.969 90 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 90 A C 2.285 180.012 177.584 0.238 0.000 1.169 90 A CA 1.638 53.821 52.037 0.244 0.000 0.635 90 A CB -0.589 18.513 19.000 0.170 0.000 0.810 90 A HN 0.630 nan 8.150 nan 0.000 0.445 91 Q N 0.389 120.267 119.800 0.131 0.000 2.046 91 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 91 Q C 2.245 178.231 176.000 -0.024 0.000 0.975 91 Q CA 2.214 58.041 55.803 0.039 0.000 0.836 91 Q CB -0.183 28.567 28.738 0.020 0.000 0.896 91 Q HN 0.755 nan 8.270 nan 0.000 0.428 92 S N -0.957 114.760 115.700 0.029 0.000 2.406 92 S HA -0.139 4.330 4.470 -0.001 0.000 0.228 92 S C 1.431 175.841 174.600 -0.316 0.000 1.020 92 S CA 1.129 59.218 58.200 -0.185 0.000 0.965 92 S CB -0.423 62.686 63.200 -0.152 0.000 0.798 92 S HN 0.495 nan 8.310 nan 0.000 0.488 93 H N 1.574 120.628 119.070 -0.026 0.000 2.470 93 H HA 0.452 5.007 4.556 -0.001 0.000 0.289 93 H C 2.320 177.516 175.328 -0.220 0.000 1.033 93 H CA 0.966 57.063 56.048 0.083 0.000 1.331 93 H CB -0.354 29.606 29.762 0.329 0.000 1.414 93 H HN 0.574 nan 8.280 nan 0.000 0.545 94 A N -0.630 122.020 122.820 -0.284 0.000 2.021 94 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 94 A C 1.880 178.918 177.584 -0.910 0.000 1.163 94 A CA 1.563 53.020 52.037 -0.968 0.000 0.676 94 A CB -0.037 18.551 19.000 -0.687 0.000 0.818 94 A HN 0.379 nan 8.150 nan 0.000 0.453 95 T N -1.447 112.801 114.554 -0.510 0.000 3.026 95 T HA 0.092 4.441 4.350 -0.001 0.000 0.245 95 T C 1.824 176.309 174.700 -0.358 0.000 1.004 95 T CA 1.086 62.954 62.100 -0.387 0.000 1.069 95 T CB 0.193 68.914 68.868 -0.245 0.000 1.005 95 T HN 0.557 nan 8.240 nan 0.000 0.472 96 K N 0.191 120.334 120.400 -0.428 0.000 2.240 96 K HA 0.072 4.392 4.320 -0.001 0.000 0.202 96 K C 1.989 178.373 176.600 -0.360 0.000 1.053 96 K CA 0.510 56.550 56.287 -0.412 0.000 0.973 96 K CB 0.079 32.285 32.500 -0.490 0.000 0.924 96 K HN 0.180 nan 8.250 nan 0.000 0.477 97 H N 0.737 119.635 119.070 -0.287 0.000 2.415 97 H HA 0.192 4.747 4.556 -0.001 0.000 0.297 97 H C -0.018 175.151 175.328 -0.265 0.000 1.048 97 H CA 0.832 56.699 56.048 -0.303 0.000 1.365 97 H CB 0.160 29.667 29.762 -0.425 0.000 1.421 97 H HN 0.037 nan 8.280 nan 0.000 0.533 98 K N 0.350 120.605 120.400 -0.241 0.000 3.549 98 K HA -0.091 4.228 4.320 -0.001 0.000 0.275 98 K C -1.301 175.272 176.600 -0.044 0.000 1.060 98 K CA 0.112 56.214 56.287 -0.309 0.000 0.812 98 K CB -1.520 30.853 32.500 -0.212 0.000 1.374 98 K HN 0.163 nan 8.250 nan 0.000 0.455 99 I N 1.992 122.609 120.570 0.079 0.000 2.312 99 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 99 I C -1.778 174.512 176.117 0.289 0.000 1.008 99 I CA -2.772 58.648 61.300 0.200 0.000 1.226 99 I CB 0.526 38.750 38.000 0.374 0.000 1.371 99 I HN 0.048 nan 8.210 nan 0.000 0.468 100 P HA 0.198 nan 4.420 nan 0.000 0.275 100 P C 1.272 178.567 177.300 -0.010 0.000 1.228 100 P CA -0.414 62.642 63.100 -0.074 0.000 0.786 100 P CB 1.307 32.777 31.700 -0.383 0.000 0.927 101 I N 1.430 122.007 120.570 0.010 0.000 2.236 101 I HA -0.274 3.896 4.170 -0.001 0.000 0.249 101 I C 2.169 178.205 176.117 -0.134 0.000 1.102 101 I CA 1.878 63.134 61.300 -0.074 0.000 1.365 101 I CB -1.315 36.611 38.000 -0.123 0.000 1.051 101 I HN 0.458 nan 8.210 nan 0.000 0.420 102 K N 1.027 121.304 120.400 -0.205 0.000 2.089 102 K HA -0.239 4.081 4.320 -0.001 0.000 0.210 102 K C 2.092 178.368 176.600 -0.541 0.000 1.048 102 K CA 1.776 57.839 56.287 -0.373 0.000 0.926 102 K CB -0.481 31.826 32.500 -0.321 0.000 0.714 102 K HN 0.219 nan 8.250 nan 0.000 0.448 103 Y N 0.482 120.529 120.300 -0.422 0.000 2.263 103 Y HA -0.024 4.526 4.550 -0.001 0.000 0.292 103 Y C 2.023 177.881 175.900 -0.071 0.000 1.130 103 Y CA 0.690 58.640 58.100 -0.249 0.000 1.179 103 Y CB -0.606 37.894 38.460 0.066 0.000 0.998 103 Y HN -0.005 nan 8.280 nan 0.000 0.532 104 L N -0.364 120.935 121.223 0.126 0.000 2.131 104 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 104 L C 2.162 179.085 176.870 0.089 0.000 1.092 104 L CA 1.354 56.276 54.840 0.136 0.000 0.759 104 L CB -0.524 41.564 42.059 0.049 0.000 0.903 104 L HN 0.211 nan 8.230 nan 0.000 0.435 105 E N -0.164 120.018 120.200 -0.030 0.000 2.072 105 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 105 E C 2.175 178.855 176.600 0.132 0.000 0.985 105 E CA 1.065 57.470 56.400 0.009 0.000 0.801 105 E CB -0.067 29.589 29.700 -0.073 0.000 0.750 105 E HN 0.305 nan 8.360 nan 0.000 0.452 106 F N 0.747 120.689 119.950 -0.013 0.000 2.126 106 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 106 F C 2.278 178.098 175.800 0.033 0.000 1.096 106 F CA 0.656 58.579 58.000 -0.129 0.000 1.255 106 F CB -0.716 38.037 39.000 -0.412 0.000 0.997 106 F HN 0.045 nan 8.300 nan 0.000 0.479 107 I N -1.101 119.630 120.570 0.269 0.000 2.546 107 I HA -0.230 3.940 4.170 -0.001 0.000 0.255 107 I C 2.247 178.478 176.117 0.189 0.000 1.163 107 I CA 0.735 62.162 61.300 0.211 0.000 1.457 107 I CB -0.191 37.935 38.000 0.211 0.000 1.092 107 I HN -0.020 nan 8.210 nan 0.000 0.434 108 S N 0.444 116.260 115.700 0.193 0.000 2.368 108 S HA -0.272 4.198 4.470 -0.001 0.000 0.225 108 S C 1.850 176.560 174.600 0.184 0.000 1.030 108 S CA 1.762 60.068 58.200 0.176 0.000 0.999 108 S CB -0.281 63.018 63.200 0.165 0.000 0.844 108 S HN 0.552 nan 8.310 nan 0.000 0.459 109 E N 1.058 121.379 120.200 0.202 0.000 2.110 109 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 109 E C 2.085 178.812 176.600 0.211 0.000 0.988 109 E CA 1.012 57.537 56.400 0.209 0.000 0.804 109 E CB -0.224 29.619 29.700 0.239 0.000 0.745 109 E HN 0.481 nan 8.360 nan 0.000 0.458 110 A N 0.899 123.833 122.820 0.190 0.000 1.930 110 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 110 A C 2.123 179.807 177.584 0.168 0.000 1.175 110 A CA 1.011 53.139 52.037 0.153 0.000 0.627 110 A CB -0.473 18.578 19.000 0.086 0.000 0.815 110 A HN 0.313 nan 8.150 nan 0.000 0.443 111 I N -0.403 120.263 120.570 0.160 0.000 2.142 111 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 111 I C 2.261 178.461 176.117 0.138 0.000 1.078 111 I CA 1.382 62.773 61.300 0.152 0.000 1.343 111 I CB -0.277 37.823 38.000 0.167 0.000 1.046 111 I HN 0.277 nan 8.210 nan 0.000 0.405 112 I N -0.022 120.660 120.570 0.187 0.000 2.335 112 I HA -0.352 3.817 4.170 -0.001 0.000 0.251 112 I C 2.590 178.833 176.117 0.210 0.000 1.129 112 I CA 1.500 62.945 61.300 0.242 0.000 1.402 112 I CB -0.498 37.682 38.000 0.301 0.000 1.069 112 I HN 0.328 nan 8.210 nan 0.000 0.424 113 H N 0.436 119.582 119.070 0.128 0.000 2.293 113 H HA -0.139 4.417 4.556 -0.001 0.000 0.300 113 H C 2.179 177.572 175.328 0.108 0.000 1.082 113 H CA 2.132 58.249 56.048 0.114 0.000 1.308 113 H CB -0.095 29.708 29.762 0.069 0.000 1.375 113 H HN 0.024 nan 8.280 nan 0.000 0.495 114 V N 0.264 120.245 119.914 0.113 0.000 2.295 114 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 114 V C 2.482 178.540 176.094 -0.060 0.000 1.049 114 V CA 1.525 63.849 62.300 0.040 0.000 1.024 114 V CB -0.629 31.245 31.823 0.084 0.000 0.648 114 V HN 0.322 nan 8.190 nan 0.000 0.447 115 L N -0.232 120.925 121.223 -0.111 0.000 2.012 115 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 115 L C 2.435 179.148 176.870 -0.262 0.000 1.073 115 L CA 2.326 57.000 54.840 -0.276 0.000 0.748 115 L CB -1.380 40.133 42.059 -0.910 0.000 0.891 115 L HN 0.526 nan 8.230 nan 0.000 0.431 116 H N -0.803 118.129 119.070 -0.229 0.000 2.319 116 H HA -0.139 4.417 4.556 0.000 0.000 0.299 116 H C 2.266 177.560 175.328 -0.057 0.000 1.092 116 H CA 2.043 58.149 56.048 0.096 0.000 1.302 116 H CB 0.098 29.949 29.762 0.148 0.000 1.373 116 H HN 0.294 nan 8.280 nan 0.000 0.497 117 S N 0.175 115.785 115.700 -0.149 0.000 2.356 117 S HA -0.109 4.360 4.470 -0.001 0.000 0.223 117 S C 2.089 176.537 174.600 -0.254 0.000 1.032 117 S CA 1.440 59.510 58.200 -0.216 0.000 1.005 117 S CB -0.117 62.983 63.200 -0.167 0.000 0.867 117 S HN 0.465 nan 8.310 nan 0.000 0.449 118 R N 0.108 120.418 120.500 -0.317 0.000 2.161 118 R HA 0.101 4.440 4.340 -0.001 0.000 0.213 118 R C 0.315 176.169 176.300 -0.743 0.000 1.055 118 R CA 0.787 56.565 56.100 -0.536 0.000 0.996 118 R CB 0.025 29.921 30.300 -0.674 0.000 0.901 118 R HN 0.427 nan 8.270 nan 0.000 0.456 119 H N -0.061 118.962 119.070 -0.078 0.000 2.500 119 H HA 0.191 4.746 4.556 -0.001 0.000 0.243 119 H C -1.881 173.462 175.328 0.026 0.000 1.318 119 H CA -1.996 54.036 56.048 -0.025 0.000 1.077 119 H CB 0.888 30.634 29.762 -0.026 0.000 1.748 119 H HN 0.091 nan 8.280 nan 0.000 0.556 120 P HA -0.105 nan 4.420 nan 0.000 0.218 120 P C 1.747 179.092 177.300 0.075 0.000 1.148 120 P CA 1.154 64.247 63.100 -0.011 0.000 0.822 120 P CB 0.077 31.708 31.700 -0.116 0.000 0.784 121 G N -0.619 108.234 108.800 0.089 0.000 2.511 121 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 121 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 121 G C 1.340 176.329 174.900 0.149 0.000 1.133 121 G CA 0.189 45.346 45.100 0.096 0.000 0.792 121 G HN 0.242 nan 8.290 nan 0.000 0.539 122 N N -0.474 118.360 118.700 0.224 0.000 2.214 122 N HA 0.163 4.902 4.740 -0.001 0.000 0.214 122 N C -0.769 174.964 175.510 0.371 0.000 1.132 122 N CA -0.229 52.991 53.050 0.284 0.000 0.856 122 N CB 0.637 39.295 38.487 0.285 0.000 1.020 122 N HN 0.222 nan 8.380 nan 0.000 0.509 123 F N 0.679 120.700 119.950 0.118 0.000 2.619 123 F HA 0.418 4.945 4.527 -0.001 0.000 0.382 123 F C 1.020 176.889 175.800 0.115 0.000 1.466 123 F CA -0.957 57.118 58.000 0.125 0.000 1.137 123 F CB 0.020 39.113 39.000 0.154 0.000 1.205 123 F HN -0.166 nan 8.300 nan 0.000 0.525 124 G N 0.545 109.355 108.800 0.017 0.000 2.590 124 G HA2 0.279 4.238 3.960 -0.001 0.000 0.276 124 G HA3 0.279 4.238 3.960 -0.001 0.000 0.276 124 G C 1.146 175.956 174.900 -0.151 0.000 1.337 124 G CA 0.130 45.210 45.100 -0.033 0.000 1.030 124 G HN 0.482 nan 8.290 nan 0.000 0.534 125 A N -0.950 121.813 122.820 -0.096 0.000 1.898 125 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 125 A C 2.041 179.537 177.584 -0.146 0.000 1.181 125 A CA 2.157 54.122 52.037 -0.120 0.000 0.620 125 A CB -0.440 18.521 19.000 -0.064 0.000 0.819 125 A HN 0.508 nan 8.150 nan 0.000 0.442 126 D N 0.073 120.408 120.400 -0.108 0.000 2.144 126 D HA -0.016 4.623 4.640 -0.001 0.000 0.200 126 D C 2.195 178.418 176.300 -0.129 0.000 0.978 126 D CA 1.448 55.389 54.000 -0.099 0.000 0.833 126 D CB -0.375 40.386 40.800 -0.065 0.000 0.961 126 D HN 0.412 nan 8.370 nan 0.000 0.470 127 A N 0.646 123.374 122.820 -0.153 0.000 1.930 127 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 127 A C 2.127 179.510 177.584 -0.334 0.000 1.175 127 A CA 1.634 53.587 52.037 -0.141 0.000 0.627 127 A CB -0.627 18.353 19.000 -0.035 0.000 0.815 127 A HN 0.245 nan 8.150 nan 0.000 0.443 128 Q N -0.516 118.877 119.800 -0.679 0.000 2.119 128 Q HA -0.071 4.268 4.340 -0.001 0.000 0.201 128 Q C 1.970 177.828 176.000 -0.237 0.000 0.972 128 Q CA 1.530 56.878 55.803 -0.759 0.000 0.847 128 Q CB -0.494 27.820 28.738 -0.706 0.000 0.903 128 Q HN 0.553 nan 8.270 nan 0.000 0.433 129 G N 0.255 108.944 108.800 -0.186 0.000 2.402 129 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 129 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 129 G C 1.452 176.295 174.900 -0.095 0.000 1.162 129 G CA 0.757 45.793 45.100 -0.107 0.000 0.777 129 G HN 0.485 nan 8.290 nan 0.000 0.539 130 A N 0.329 123.084 122.820 -0.108 0.000 1.902 130 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 130 A C 2.319 179.847 177.584 -0.093 0.000 1.181 130 A CA 2.278 54.239 52.037 -0.126 0.000 0.623 130 A CB -0.378 18.552 19.000 -0.116 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 M N 0.647 120.257 119.600 0.016 0.000 2.159 131 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 131 M C 1.648 177.995 176.300 0.079 0.000 1.063 131 M CA 2.201 57.572 55.300 0.117 0.000 1.110 131 M CB -0.870 31.953 32.600 0.371 0.000 1.374 131 M HN 0.538 nan 8.290 nan 0.000 0.411 132 N N -0.079 118.656 118.700 0.058 0.000 2.142 132 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 132 N C 1.735 177.250 175.510 0.007 0.000 1.023 132 N CA 1.713 54.794 53.050 0.051 0.000 0.852 132 N CB -0.205 38.302 38.487 0.034 0.000 0.998 132 N HN 0.459 nan 8.380 nan 0.000 0.424 133 K N -0.563 119.808 120.400 -0.048 0.000 2.097 133 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 133 K C 1.757 178.301 176.600 -0.094 0.000 1.049 133 K CA 1.199 57.435 56.287 -0.085 0.000 0.933 133 K CB -0.206 32.202 32.500 -0.152 0.000 0.717 133 K HN 0.314 nan 8.250 nan 0.000 0.442 134 A N 0.503 123.248 122.820 -0.125 0.000 1.968 134 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 134 A C 1.918 179.544 177.584 0.071 0.000 1.169 134 A CA 0.899 52.887 52.037 -0.082 0.000 0.638 134 A CB -0.267 18.685 19.000 -0.081 0.000 0.812 134 A HN 0.243 nan 8.150 nan 0.000 0.446 135 L N -0.939 120.326 121.223 0.069 0.000 2.209 135 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 135 L C 2.421 179.394 176.870 0.172 0.000 1.094 135 L CA 0.801 55.728 54.840 0.144 0.000 0.790 135 L CB -0.480 41.653 42.059 0.124 0.000 0.932 135 L HN 0.422 nan 8.230 nan 0.000 0.447 136 E N 0.316 120.568 120.200 0.085 0.000 2.077 136 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 136 E C 2.106 178.736 176.600 0.049 0.000 0.989 136 E CA 1.163 57.592 56.400 0.048 0.000 0.800 136 E CB -0.169 29.541 29.700 0.016 0.000 0.746 136 E HN 0.237 nan 8.360 nan 0.000 0.452 137 L N 0.948 122.220 121.223 0.081 0.000 1.989 137 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 137 L C 2.210 179.170 176.870 0.150 0.000 1.071 137 L CA 1.650 56.561 54.840 0.118 0.000 0.749 137 L CB -0.753 41.413 42.059 0.178 0.000 0.890 137 L HN 0.083 nan 8.230 nan 0.000 0.431 138 F N 0.633 120.582 119.950 -0.002 0.000 2.091 138 F HA -0.249 4.279 4.527 0.000 0.000 0.299 138 F C 2.545 178.264 175.800 -0.136 0.000 1.103 138 F CA 1.963 59.891 58.000 -0.120 0.000 1.228 138 F CB -0.440 38.487 39.000 -0.120 0.000 0.984 138 F HN 0.058 nan 8.300 nan 0.000 0.477 139 R N 0.362 120.695 120.500 -0.278 0.000 2.096 139 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 139 R C 2.442 178.535 176.300 -0.344 0.000 1.127 139 R CA 1.510 57.346 56.100 -0.442 0.000 0.968 139 R CB -0.568 29.619 30.300 -0.189 0.000 0.861 139 R HN 0.344 nan 8.270 nan 0.000 0.440 140 K N 1.119 121.409 120.400 -0.184 0.000 2.057 140 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 140 K C 1.098 177.614 176.600 -0.141 0.000 1.049 140 K CA 1.925 58.133 56.287 -0.130 0.000 0.931 140 K CB 0.008 32.475 32.500 -0.055 0.000 0.714 140 K HN -0.021 nan 8.250 nan 0.000 0.440 141 D N 1.002 121.329 120.400 -0.121 0.000 2.117 141 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 141 D C 1.968 178.146 176.300 -0.204 0.000 0.982 141 D CA 0.715 54.665 54.000 -0.083 0.000 0.828 141 D CB -0.036 40.798 40.800 0.057 0.000 0.967 141 D HN 0.176 nan 8.370 nan 0.000 0.464 142 I N 0.931 121.254 120.570 -0.412 0.000 2.179 142 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 142 I C 2.265 178.062 176.117 -0.534 0.000 1.088 142 I CA 0.888 61.867 61.300 -0.535 0.000 1.357 142 I CB -0.722 36.742 38.000 -0.894 0.000 1.051 142 I HN -0.078 nan 8.210 nan 0.000 0.409 143 A N 0.628 123.158 122.820 -0.484 0.000 1.978 143 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 143 A C 2.494 180.015 177.584 -0.105 0.000 1.170 143 A CA 1.837 53.680 52.037 -0.323 0.000 0.636 143 A CB -0.595 18.272 19.000 -0.221 0.000 0.810 143 A HN 0.463 nan 8.150 nan 0.000 0.448 144 A N -0.651 122.112 122.820 -0.095 0.000 1.968 144 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 144 A C 1.995 179.588 177.584 0.014 0.000 1.169 144 A CA 1.817 53.837 52.037 -0.028 0.000 0.638 144 A CB -0.235 18.749 19.000 -0.027 0.000 0.812 144 A HN 0.330 nan 8.150 nan 0.000 0.446 145 K N -0.790 119.614 120.400 0.007 0.000 2.103 145 K HA -0.001 4.319 4.320 -0.001 0.000 0.204 145 K C 1.657 178.370 176.600 0.189 0.000 1.052 145 K CA 0.906 57.237 56.287 0.074 0.000 0.945 145 K CB -0.704 31.832 32.500 0.061 0.000 0.722 145 K HN 0.520 nan 8.250 nan 0.000 0.443 146 Y N 1.868 122.178 120.300 0.017 0.000 2.128 146 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 146 Y C 1.833 177.766 175.900 0.055 0.000 1.154 146 Y CA 1.117 59.263 58.100 0.077 0.000 1.149 146 Y CB -0.431 38.080 38.460 0.085 0.000 0.976 146 Y HN -0.032 nan 8.280 nan 0.000 0.505 147 K N 0.536 121.042 120.400 0.176 0.000 2.032 147 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 147 K C 1.911 178.551 176.600 0.066 0.000 1.048 147 K CA 1.580 57.917 56.287 0.083 0.000 0.927 147 K CB -0.800 31.725 32.500 0.041 0.000 0.712 147 K HN 0.476 nan 8.250 nan 0.000 0.441 148 E N 0.612 120.851 120.200 0.065 0.000 2.118 148 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 148 E C 1.895 178.524 176.600 0.047 0.000 0.992 148 E CA 0.784 57.212 56.400 0.048 0.000 0.804 148 E CB -0.161 29.566 29.700 0.045 0.000 0.741 148 E HN 0.184 nan 8.360 nan 0.000 0.458 149 L N -0.769 120.494 121.223 0.067 0.000 2.552 149 L HA 0.088 4.427 4.340 -0.001 0.000 0.227 149 L C 1.511 178.398 176.870 0.028 0.000 1.146 149 L CA 0.512 55.377 54.840 0.043 0.000 0.858 149 L CB 0.087 42.174 42.059 0.046 0.000 0.969 149 L HN 0.363 nan 8.230 nan 0.000 0.451 150 G N -1.393 107.435 108.800 0.046 0.000 2.179 150 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.220 150 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.220 150 G C -0.023 174.922 174.900 0.076 0.000 0.990 150 G CA -0.342 44.781 45.100 0.038 0.000 0.646 150 G HN 0.185 nan 8.290 nan 0.000 0.517 151 Y N 1.783 122.021 120.300 -0.104 0.000 2.320 151 Y HA 0.720 5.271 4.550 0.002 0.000 0.324 151 Y C 0.418 176.261 175.900 -0.096 0.000 1.190 151 Y CA 0.179 58.177 58.100 -0.169 0.000 1.215 151 Y CB 1.195 39.427 38.460 -0.380 0.000 1.221 151 Y HN 0.527 nan 8.280 nan 0.000 0.486 152 Q N 2.708 122.249 119.800 -0.431 0.000 2.351 152 Q HA 0.465 4.804 4.340 -0.001 0.000 0.357 152 Q C -1.464 174.335 176.000 -0.336 0.000 0.576 152 Q CA 0.043 55.642 55.803 -0.340 0.000 1.098 152 Q CB 0.578 29.242 28.738 -0.123 0.000 1.031 152 Q HN 1.137 nan 8.270 nan 0.000 0.458 153 G N 0.000 108.693 108.800 -0.179 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 45.017 45.100 -0.138 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925