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 1n9x_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL 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 0.000 176.292 176.300 -0.013 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 V N 1.783 121.687 119.914 -0.017 0.000 2.448 1 V HA 0.605 4.724 4.120 -0.000 0.000 0.295 1 V C -0.821 175.253 176.094 -0.033 0.000 1.025 1 V CA -0.561 61.742 62.300 0.004 0.000 0.859 1 V CB 1.877 33.709 31.823 0.016 0.000 0.988 1 V HN 0.333 nan 8.190 nan 0.000 0.431 2 L N 6.006 127.190 121.223 -0.065 0.000 2.417 2 L HA 0.475 4.814 4.340 -0.000 0.000 0.268 2 L C 0.909 177.712 176.870 -0.112 0.000 1.158 2 L CA 0.825 55.492 54.840 -0.289 0.000 0.819 2 L CB 1.532 42.996 42.059 -0.991 0.000 1.112 2 L HN 0.910 nan 8.230 nan 0.000 0.458 3 S N 0.543 116.164 115.700 -0.131 0.000 2.614 3 S HA 0.162 4.632 4.470 -0.000 0.000 0.265 3 S C 0.957 175.612 174.600 0.091 0.000 1.303 3 S CA -0.288 57.913 58.200 0.000 0.000 1.000 3 S CB 0.964 64.152 63.200 -0.020 0.000 0.935 3 S HN 0.634 nan 8.310 nan 0.000 0.551 4 E N 1.649 121.950 120.200 0.169 0.000 2.110 4 E HA -0.026 4.323 4.350 -0.000 0.000 0.193 4 E C 2.010 178.706 176.600 0.161 0.000 0.988 4 E CA 1.904 58.441 56.400 0.229 0.000 0.804 4 E CB -1.169 28.621 29.700 0.150 0.000 0.745 4 E HN 0.849 nan 8.360 nan 0.000 0.458 5 G N 0.229 109.074 108.800 0.075 0.000 2.418 5 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 5 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 5 G C 1.438 176.348 174.900 0.017 0.000 1.158 5 G CA 0.874 45.999 45.100 0.042 0.000 0.771 5 G HN 0.375 nan 8.290 nan 0.000 0.545 6 E N -0.349 119.820 120.200 -0.053 0.000 2.051 6 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 6 E C 2.213 178.740 176.600 -0.121 0.000 0.991 6 E CA 0.910 57.219 56.400 -0.152 0.000 0.799 6 E CB -0.230 29.294 29.700 -0.294 0.000 0.748 6 E HN 0.717 nan 8.360 nan 0.000 0.449 7 W N 1.234 122.545 121.300 0.019 0.000 2.363 7 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 7 W C 2.549 179.093 176.519 0.043 0.000 1.212 7 W CA 0.287 57.646 57.345 0.023 0.000 1.260 7 W CB 0.039 29.509 29.460 0.016 0.000 1.131 7 W HN 0.069 nan 8.180 nan 0.000 0.530 8 Q N 0.242 120.199 119.800 0.262 0.000 2.170 8 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 8 Q C 2.193 178.307 176.000 0.190 0.000 0.976 8 Q CA 1.262 57.186 55.803 0.202 0.000 0.858 8 Q CB -0.901 27.924 28.738 0.147 0.000 0.907 8 Q HN 0.464 nan 8.270 nan 0.000 0.433 9 L N -0.360 120.939 121.223 0.127 0.000 2.093 9 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 9 L C 2.409 179.393 176.870 0.189 0.000 1.085 9 L CA 0.649 55.558 54.840 0.114 0.000 0.755 9 L CB -0.556 41.519 42.059 0.027 0.000 0.904 9 L HN 0.013 nan 8.230 nan 0.000 0.435 10 V N 0.285 120.310 119.914 0.186 0.000 2.295 10 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 10 V C 2.342 178.609 176.094 0.289 0.000 1.049 10 V CA 1.729 64.173 62.300 0.240 0.000 1.024 10 V CB -0.368 31.590 31.823 0.226 0.000 0.648 10 V HN 0.357 nan 8.190 nan 0.000 0.447 11 L N -1.062 120.323 121.223 0.270 0.000 2.217 11 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 11 L C 2.559 179.554 176.870 0.208 0.000 1.107 11 L CA 1.204 56.184 54.840 0.233 0.000 0.783 11 L CB -0.784 41.380 42.059 0.174 0.000 0.919 11 L HN 0.444 nan 8.230 nan 0.000 0.442 12 H N -0.542 118.609 119.070 0.134 0.000 2.389 12 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 12 H C 2.243 177.606 175.328 0.059 0.000 1.081 12 H CA 1.806 57.906 56.048 0.086 0.000 1.345 12 H CB 0.410 30.218 29.762 0.075 0.000 1.393 12 H HN 0.159 nan 8.280 nan 0.000 0.520 13 V N 0.458 120.510 119.914 0.230 0.000 2.591 13 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 13 V C 2.203 178.265 176.094 -0.053 0.000 1.053 13 V CA 1.044 63.395 62.300 0.085 0.000 1.068 13 V CB -0.551 31.406 31.823 0.223 0.000 0.689 13 V HN 0.530 nan 8.190 nan 0.000 0.462 14 W N 0.380 121.626 121.300 -0.089 0.000 2.374 14 W HA -0.161 4.499 4.660 -0.000 0.000 0.288 14 W C 2.310 178.719 176.519 -0.184 0.000 1.218 14 W CA 1.481 58.745 57.345 -0.136 0.000 1.245 14 W CB -0.201 29.222 29.460 -0.062 0.000 1.126 14 W HN 0.421 nan 8.180 nan 0.000 0.545 15 A N 0.618 123.407 122.820 -0.052 0.000 1.972 15 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 15 A C 1.959 179.386 177.584 -0.261 0.000 1.169 15 A CA 1.547 53.495 52.037 -0.148 0.000 0.635 15 A CB -0.508 18.389 19.000 -0.172 0.000 0.810 15 A HN 0.065 nan 8.150 nan 0.000 0.446 16 K N -0.309 119.875 120.400 -0.360 0.000 2.116 16 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 16 K C 1.957 178.229 176.600 -0.546 0.000 1.052 16 K CA 1.119 57.149 56.287 -0.428 0.000 0.952 16 K CB -1.057 31.044 32.500 -0.664 0.000 0.729 16 K HN 0.339 nan 8.250 nan 0.000 0.446 17 V N 2.190 121.589 119.914 -0.859 0.000 2.324 17 V HA -0.238 3.881 4.120 -0.000 0.000 0.250 17 V C 1.933 177.519 176.094 -0.848 0.000 1.060 17 V CA 1.829 63.343 62.300 -1.309 0.000 1.042 17 V CB -0.528 30.328 31.823 -1.611 0.000 0.650 17 V HN 0.395 nan 8.190 nan 0.000 0.450 18 E N -0.062 119.792 120.200 -0.576 0.000 2.472 18 E HA -0.075 4.275 4.350 -0.000 0.000 0.200 18 E C 2.150 178.644 176.600 -0.177 0.000 1.046 18 E CA 0.744 56.962 56.400 -0.304 0.000 0.871 18 E CB -0.218 29.373 29.700 -0.180 0.000 0.806 18 E HN 0.646 nan 8.360 nan 0.000 0.533 19 A N 1.385 124.109 122.820 -0.160 0.000 2.015 19 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 19 A C 1.055 178.628 177.584 -0.019 0.000 1.163 19 A CA 1.200 53.201 52.037 -0.061 0.000 0.646 19 A CB 0.300 19.288 19.000 -0.019 0.000 0.806 19 A HN 0.148 nan 8.150 nan 0.000 0.448 20 D N -1.814 118.587 120.400 0.001 0.000 2.752 20 D HA 0.162 4.801 4.640 -0.000 0.000 0.242 20 D C 0.357 176.719 176.300 0.103 0.000 1.295 20 D CA -0.015 54.022 54.000 0.061 0.000 0.846 20 D CB 0.330 41.184 40.800 0.090 0.000 1.454 20 D HN -0.101 nan 8.370 nan 0.000 0.535 21 V N 2.548 122.449 119.914 -0.022 0.000 2.407 21 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 21 V C 2.147 178.252 176.094 0.018 0.000 1.055 21 V CA 2.633 64.898 62.300 -0.059 0.000 1.049 21 V CB -0.294 31.479 31.823 -0.082 0.000 0.662 21 V HN 0.553 nan 8.190 nan 0.000 0.455 22 A N 0.052 122.887 122.820 0.025 0.000 1.877 22 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 22 A C 2.383 179.976 177.584 0.015 0.000 1.186 22 A CA 2.007 54.058 52.037 0.023 0.000 0.620 22 A CB -1.463 17.547 19.000 0.017 0.000 0.822 22 A HN 0.640 nan 8.150 nan 0.000 0.443 23 G N -1.418 107.388 108.800 0.010 0.000 2.418 23 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 23 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 23 G C 1.375 176.214 174.900 -0.101 0.000 1.158 23 G CA 1.312 46.379 45.100 -0.054 0.000 0.771 23 G HN 0.693 nan 8.290 nan 0.000 0.545 24 H N 0.124 119.134 119.070 -0.100 0.000 2.353 24 H HA 0.039 4.595 4.556 -0.001 0.000 0.300 24 H C 2.823 178.075 175.328 -0.127 0.000 1.090 24 H CA 1.343 57.314 56.048 -0.130 0.000 1.327 24 H CB -0.316 29.329 29.762 -0.195 0.000 1.383 24 H HN 0.350 nan 8.280 nan 0.000 0.508 25 G N 0.084 108.890 108.800 0.011 0.000 2.418 25 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 25 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 25 G C 1.448 176.330 174.900 -0.030 0.000 1.158 25 G CA 0.669 45.742 45.100 -0.044 0.000 0.771 25 G HN 0.408 nan 8.290 nan 0.000 0.545 26 Q N 0.098 119.893 119.800 -0.008 0.000 2.050 26 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 26 Q C 2.254 178.232 176.000 -0.037 0.000 0.980 26 Q CA 1.417 57.216 55.803 -0.007 0.000 0.840 26 Q CB -0.117 28.603 28.738 -0.030 0.000 0.898 26 Q HN 0.316 nan 8.270 nan 0.000 0.424 27 D N 0.584 120.940 120.400 -0.073 0.000 2.117 27 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 27 D C 1.809 178.061 176.300 -0.081 0.000 0.987 27 D CA 0.981 54.933 54.000 -0.080 0.000 0.829 27 D CB -0.136 40.596 40.800 -0.113 0.000 0.961 27 D HN 0.233 nan 8.370 nan 0.000 0.460 28 I N -0.171 120.333 120.570 -0.109 0.000 2.252 28 I HA -0.287 3.882 4.170 -0.000 0.000 0.245 28 I C 2.080 178.044 176.117 -0.254 0.000 1.102 28 I CA 0.872 62.075 61.300 -0.161 0.000 1.385 28 I CB -0.154 37.732 38.000 -0.189 0.000 1.064 28 I HN -0.017 nan 8.210 nan 0.000 0.414 29 Y N 0.732 120.855 120.300 -0.295 0.000 2.200 29 Y HA -0.181 4.369 4.550 -0.001 0.000 0.290 29 Y C 2.388 177.930 175.900 -0.597 0.000 1.137 29 Y CA 1.267 59.009 58.100 -0.597 0.000 1.163 29 Y CB -0.497 37.648 38.460 -0.525 0.000 0.988 29 Y HN 0.071 nan 8.280 nan 0.000 0.518 30 I N -0.665 119.845 120.570 -0.100 0.000 2.226 30 I HA -0.329 3.840 4.170 -0.000 0.000 0.245 30 I C 2.569 178.643 176.117 -0.072 0.000 1.100 30 I CA 1.486 62.764 61.300 -0.038 0.000 1.374 30 I CB -0.259 37.728 38.000 -0.021 0.000 1.057 30 I HN 0.032 nan 8.210 nan 0.000 0.413 31 R N 1.301 121.736 120.500 -0.107 0.000 2.073 31 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 31 R C 2.148 178.370 176.300 -0.130 0.000 1.134 31 R CA 1.621 57.646 56.100 -0.126 0.000 0.952 31 R CB -0.865 29.366 30.300 -0.115 0.000 0.850 31 R HN 0.262 nan 8.270 nan 0.000 0.433 32 L N -0.258 120.864 121.223 -0.167 0.000 2.012 32 L HA -0.079 4.260 4.340 -0.000 0.000 0.210 32 L C 1.768 178.629 176.870 -0.014 0.000 1.073 32 L CA 1.854 56.622 54.840 -0.120 0.000 0.748 32 L CB -0.705 41.204 42.059 -0.251 0.000 0.891 32 L HN 0.165 nan 8.230 nan 0.000 0.431 33 F N 0.073 120.035 119.950 0.021 0.000 2.407 33 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 33 F C 2.262 178.022 175.800 -0.066 0.000 1.097 33 F CA 0.863 58.852 58.000 -0.019 0.000 1.422 33 F CB -0.856 38.118 39.000 -0.044 0.000 1.067 33 F HN 0.158 nan 8.300 nan 0.000 0.539 34 K N -0.970 119.468 120.400 0.062 0.000 2.379 34 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 34 K C 1.843 178.359 176.600 -0.139 0.000 1.031 34 K CA 0.593 56.859 56.287 -0.034 0.000 1.037 34 K CB 0.116 32.588 32.500 -0.046 0.000 0.824 34 K HN 0.063 nan 8.250 nan 0.000 0.516 35 S N -0.138 115.437 115.700 -0.209 0.000 2.468 35 S HA 0.034 4.504 4.470 -0.000 0.000 0.226 35 S C 0.054 174.192 174.600 -0.770 0.000 1.051 35 S CA 0.462 58.388 58.200 -0.457 0.000 0.943 35 S CB 0.131 63.068 63.200 -0.439 0.000 0.810 35 S HN 0.323 nan 8.310 nan 0.000 0.509 36 H N 0.067 119.001 119.070 -0.227 0.000 2.448 36 H HA 0.315 4.871 4.556 -0.001 0.000 0.237 36 H C -2.341 172.924 175.328 -0.105 0.000 1.391 36 H CA -1.502 54.357 56.048 -0.315 0.000 1.477 36 H CB 1.044 30.362 29.762 -0.740 0.000 1.520 36 H HN 0.072 nan 8.280 nan 0.000 0.502 37 P HA -0.248 nan 4.420 nan 0.000 0.218 37 P C 1.655 178.992 177.300 0.062 0.000 1.146 37 P CA 1.176 64.304 63.100 0.046 0.000 0.813 37 P CB 0.455 32.157 31.700 0.004 0.000 0.778 38 E N 0.003 120.244 120.200 0.067 0.000 2.204 38 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 38 E C 1.503 178.154 176.600 0.086 0.000 0.990 38 E CA 2.128 58.591 56.400 0.105 0.000 0.821 38 E CB -1.728 28.082 29.700 0.184 0.000 0.750 38 E HN 0.333 nan 8.360 nan 0.000 0.477 39 T N -0.095 114.452 114.554 -0.012 0.000 2.833 39 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 39 T C 1.986 176.933 174.700 0.413 0.000 1.054 39 T CA 1.095 63.232 62.100 0.062 0.000 1.135 39 T CB -0.419 68.547 68.868 0.164 0.000 0.869 39 T HN 0.140 nan 8.240 nan 0.000 0.466 40 L N 1.569 122.925 121.223 0.223 0.000 2.191 40 L HA 0.064 4.404 4.340 -0.000 0.000 0.212 40 L C 2.352 179.286 176.870 0.107 0.000 1.103 40 L CA 1.593 56.356 54.840 -0.129 0.000 0.769 40 L CB -0.749 40.955 42.059 -0.592 0.000 0.908 40 L HN 0.325 nan 8.230 nan 0.000 0.438 41 E N -0.806 119.473 120.200 0.131 0.000 2.268 41 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 41 E C 1.623 178.313 176.600 0.150 0.000 0.995 41 E CA 0.476 56.952 56.400 0.127 0.000 0.836 41 E CB 0.007 29.781 29.700 0.124 0.000 0.763 41 E HN 0.393 nan 8.360 nan 0.000 0.491 42 K N 0.187 120.704 120.400 0.195 0.000 2.366 42 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 42 K C 0.084 176.605 176.600 -0.132 0.000 1.044 42 K CA 0.427 56.740 56.287 0.043 0.000 0.973 42 K CB 0.037 32.558 32.500 0.035 0.000 0.767 42 K HN 0.065 nan 8.250 nan 0.000 0.475 43 F N 1.906 121.902 119.950 0.075 0.000 2.335 43 F HA 0.111 4.638 4.527 -0.001 0.000 0.365 43 F C 1.152 176.911 175.800 -0.068 0.000 1.122 43 F CA -0.586 57.431 58.000 0.028 0.000 1.151 43 F CB 0.843 39.950 39.000 0.177 0.000 1.282 43 F HN -0.136 nan 8.300 nan 0.000 0.513 44 D N 1.590 121.993 120.400 0.006 0.000 2.182 44 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 44 D C 1.992 178.237 176.300 -0.091 0.000 0.986 44 D CA 1.350 55.330 54.000 -0.032 0.000 0.847 44 D CB 0.077 40.848 40.800 -0.049 0.000 0.942 44 D HN 0.517 nan 8.370 nan 0.000 0.467 45 R N -0.752 119.580 120.500 -0.279 0.000 2.240 45 R HA 0.054 4.394 4.340 -0.000 0.000 0.203 45 R C 0.933 177.019 176.300 -0.356 0.000 1.011 45 R CA 0.417 56.255 56.100 -0.437 0.000 1.007 45 R CB 0.147 29.981 30.300 -0.776 0.000 0.911 45 R HN 0.205 nan 8.270 nan 0.000 0.468 46 F N 0.526 120.545 119.950 0.115 0.000 2.706 46 F HA 0.185 4.711 4.527 -0.001 0.000 0.313 46 F C 1.632 177.312 175.800 -0.201 0.000 1.096 46 F CA -0.495 57.452 58.000 -0.088 0.000 1.219 46 F CB 0.117 38.949 39.000 -0.280 0.000 1.051 46 F HN -0.131 nan 8.300 nan 0.000 0.568 47 K N 0.883 121.334 120.400 0.084 0.000 2.360 47 K HA -0.187 4.132 4.320 -0.000 0.000 0.201 47 K C 1.610 178.204 176.600 -0.009 0.000 1.046 47 K CA 1.855 58.146 56.287 0.006 0.000 0.945 47 K CB -0.811 31.723 32.500 0.057 0.000 0.750 47 K HN 0.431 nan 8.250 nan 0.000 0.464 48 H N 1.107 120.159 119.070 -0.030 0.000 2.535 48 H HA 0.129 4.685 4.556 -0.000 0.000 0.273 48 H C 0.487 175.796 175.328 -0.032 0.000 0.983 48 H CA -0.232 55.801 56.048 -0.026 0.000 1.238 48 H CB -0.517 29.235 29.762 -0.016 0.000 1.412 48 H HN 0.085 nan 8.280 nan 0.000 0.562 49 L N 2.140 123.004 121.223 -0.598 0.000 2.559 49 L HA -0.010 4.330 4.340 -0.000 0.000 0.274 49 L C 1.239 177.987 176.870 -0.204 0.000 1.205 49 L CA 0.290 54.882 54.840 -0.413 0.000 0.907 49 L CB 0.698 42.522 42.059 -0.391 0.000 1.153 49 L HN 0.175 nan 8.230 nan 0.000 0.490 50 K N 0.955 121.283 120.400 -0.120 0.000 2.308 50 K HA 0.085 4.404 4.320 -0.000 0.000 0.197 50 K C 0.587 177.153 176.600 -0.058 0.000 1.049 50 K CA 0.569 56.814 56.287 -0.070 0.000 0.991 50 K CB 0.520 32.999 32.500 -0.034 0.000 0.836 50 K HN 0.822 nan 8.250 nan 0.000 0.500 51 T N -2.820 111.700 114.554 -0.057 0.000 2.887 51 T HA 0.202 4.552 4.350 -0.000 0.000 0.292 51 T C 0.732 175.410 174.700 -0.036 0.000 1.087 51 T CA -0.902 61.175 62.100 -0.038 0.000 1.009 51 T CB 2.228 71.079 68.868 -0.028 0.000 1.203 51 T HN 0.038 nan 8.240 nan 0.000 0.518 52 E N 0.287 120.473 120.200 -0.023 0.000 2.110 52 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 52 E C 2.225 178.810 176.600 -0.025 0.000 0.988 52 E CA 1.252 57.641 56.400 -0.018 0.000 0.804 52 E CB -0.498 29.192 29.700 -0.016 0.000 0.745 52 E HN 0.746 nan 8.360 nan 0.000 0.458 53 A N 1.147 123.952 122.820 -0.025 0.000 1.902 53 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 53 A C 1.927 179.495 177.584 -0.027 0.000 1.181 53 A CA 1.724 53.747 52.037 -0.023 0.000 0.623 53 A CB -0.507 18.482 19.000 -0.018 0.000 0.818 53 A HN 0.340 nan 8.150 nan 0.000 0.443 54 E N -0.761 119.419 120.200 -0.034 0.000 2.106 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 54 E C 2.076 178.641 176.600 -0.059 0.000 0.984 54 E CA 1.339 57.714 56.400 -0.041 0.000 0.806 54 E CB -0.260 29.407 29.700 -0.056 0.000 0.750 54 E HN 0.678 nan 8.360 nan 0.000 0.458 55 M N 0.543 120.103 119.600 -0.067 0.000 2.117 55 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 55 M C 2.306 178.565 176.300 -0.068 0.000 1.065 55 M CA 1.212 56.465 55.300 -0.080 0.000 1.114 55 M CB -0.076 32.505 32.600 -0.032 0.000 1.361 55 M HN -0.139 nan 8.290 nan 0.000 0.408 56 K N 0.881 121.254 120.400 -0.045 0.000 2.148 56 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 56 K C 1.623 178.203 176.600 -0.033 0.000 1.050 56 K CA 1.578 57.842 56.287 -0.039 0.000 0.942 56 K CB -0.257 32.223 32.500 -0.032 0.000 0.724 56 K HN 0.266 nan 8.250 nan 0.000 0.446 57 A N -0.263 122.540 122.820 -0.028 0.000 2.208 57 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 57 A C 0.864 178.444 177.584 -0.007 0.000 1.161 57 A CA 0.401 52.430 52.037 -0.014 0.000 0.782 57 A CB -0.264 18.732 19.000 -0.006 0.000 0.816 57 A HN 0.245 nan 8.150 nan 0.000 0.477 58 S N 0.174 115.860 115.700 -0.023 0.000 2.430 58 S HA 0.182 4.652 4.470 -0.000 0.000 0.282 58 S C 0.992 175.587 174.600 -0.009 0.000 1.186 58 S CA -0.046 58.149 58.200 -0.007 0.000 1.060 58 S CB 0.680 63.852 63.200 -0.046 0.000 0.966 58 S HN 0.467 nan 8.310 nan 0.000 0.501 59 E N 4.085 124.303 120.200 0.030 0.000 2.106 59 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 59 E C 1.025 177.658 176.600 0.055 0.000 0.984 59 E CA 1.758 58.179 56.400 0.035 0.000 0.806 59 E CB -0.070 29.657 29.700 0.045 0.000 0.750 59 E HN 0.750 nan 8.360 nan 0.000 0.458 60 D N -0.116 120.352 120.400 0.113 0.000 2.117 60 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 60 D C 1.867 178.220 176.300 0.089 0.000 0.987 60 D CA 0.781 54.909 54.000 0.214 0.000 0.829 60 D CB -0.290 40.752 40.800 0.404 0.000 0.961 60 D HN 0.214 nan 8.370 nan 0.000 0.460 61 L N 1.176 122.265 121.223 -0.224 0.000 2.093 61 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 61 L C 2.073 178.790 176.870 -0.255 0.000 1.085 61 L CA 1.688 56.114 54.840 -0.689 0.000 0.755 61 L CB -0.395 41.199 42.059 -0.776 0.000 0.904 61 L HN -0.139 nan 8.230 nan 0.000 0.435 62 K N -0.442 119.897 120.400 -0.102 0.000 2.032 62 K HA -0.230 4.089 4.320 -0.000 0.000 0.209 62 K C 2.136 178.756 176.600 0.034 0.000 1.048 62 K CA 1.759 58.037 56.287 -0.015 0.000 0.927 62 K CB -0.053 32.443 32.500 -0.005 0.000 0.712 62 K HN 0.288 nan 8.250 nan 0.000 0.441 63 K N 0.157 120.587 120.400 0.049 0.000 2.097 63 K HA -0.221 4.098 4.320 -0.000 0.000 0.206 63 K C 2.281 178.957 176.600 0.127 0.000 1.049 63 K CA 1.631 57.971 56.287 0.087 0.000 0.933 63 K CB -0.089 32.472 32.500 0.102 0.000 0.717 63 K HN 0.141 nan 8.250 nan 0.000 0.442 64 Q N 0.745 120.631 119.800 0.144 0.000 2.084 64 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 64 Q C 1.949 178.126 176.000 0.294 0.000 0.978 64 Q CA 2.110 58.053 55.803 0.234 0.000 0.844 64 Q CB -0.685 28.184 28.738 0.219 0.000 0.898 64 Q HN 0.288 nan 8.270 nan 0.000 0.426 65 G N -0.135 108.836 108.800 0.285 0.000 2.418 65 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 65 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 65 G C 1.452 176.415 174.900 0.106 0.000 1.158 65 G CA 1.053 46.281 45.100 0.214 0.000 0.771 65 G HN 0.305 nan 8.290 nan 0.000 0.545 66 V N 0.669 120.644 119.914 0.101 0.000 2.343 66 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 66 V C 2.956 179.111 176.094 0.101 0.000 1.051 66 V CA 2.155 64.504 62.300 0.080 0.000 1.036 66 V CB -0.476 31.388 31.823 0.069 0.000 0.654 66 V HN 0.314 nan 8.190 nan 0.000 0.451 67 R N -0.421 120.157 120.500 0.130 0.000 2.073 67 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 67 R C 2.237 178.622 176.300 0.142 0.000 1.134 67 R CA 1.479 57.663 56.100 0.141 0.000 0.952 67 R CB -0.733 29.672 30.300 0.175 0.000 0.850 67 R HN 0.381 nan 8.270 nan 0.000 0.433 68 V N 1.468 121.475 119.914 0.156 0.000 2.255 68 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 68 V C 2.274 178.421 176.094 0.088 0.000 1.051 68 V CA 1.809 64.183 62.300 0.122 0.000 1.018 68 V CB -0.461 31.413 31.823 0.085 0.000 0.641 68 V HN 0.292 nan 8.190 nan 0.000 0.445 69 L N -0.482 120.805 121.223 0.107 0.000 2.141 69 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 69 L C 2.558 179.586 176.870 0.263 0.000 1.094 69 L CA 1.659 56.630 54.840 0.219 0.000 0.763 69 L CB -0.902 41.242 42.059 0.142 0.000 0.908 69 L HN 0.377 nan 8.230 nan 0.000 0.437 70 T N -0.113 114.537 114.554 0.159 0.000 2.857 70 T HA -0.073 4.276 4.350 -0.000 0.000 0.266 70 T C 2.053 176.802 174.700 0.082 0.000 1.048 70 T CA 1.159 63.341 62.100 0.137 0.000 1.139 70 T CB -0.092 68.835 68.868 0.099 0.000 0.874 70 T HN 0.417 nan 8.240 nan 0.000 0.455 71 A N 1.367 124.224 122.820 0.060 0.000 1.898 71 A HA 0.018 4.337 4.320 -0.000 0.000 0.216 71 A C 2.218 179.759 177.584 -0.073 0.000 1.181 71 A CA 1.167 53.213 52.037 0.015 0.000 0.620 71 A CB -0.768 18.257 19.000 0.042 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.143 121.296 121.223 -0.117 0.000 2.093 72 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 72 L C 2.357 178.965 176.870 -0.437 0.000 1.085 72 L CA 2.194 56.840 54.840 -0.324 0.000 0.755 72 L CB -1.030 40.826 42.059 -0.337 0.000 0.904 72 L HN 0.293 nan 8.230 nan 0.000 0.435 73 G N -1.006 107.614 108.800 -0.300 0.000 2.422 73 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 73 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 73 G C 1.588 176.333 174.900 -0.258 0.000 1.146 73 G CA 0.770 45.612 45.100 -0.430 0.000 0.769 73 G HN 0.619 nan 8.290 nan 0.000 0.547 74 A N 0.556 123.303 122.820 -0.122 0.000 1.930 74 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 74 A C 2.383 179.903 177.584 -0.107 0.000 1.175 74 A CA 1.109 53.096 52.037 -0.083 0.000 0.627 74 A CB -0.293 18.690 19.000 -0.029 0.000 0.815 74 A HN 0.374 nan 8.150 nan 0.000 0.443 75 I N -0.252 120.238 120.570 -0.134 0.000 2.179 75 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 75 I C 2.344 178.396 176.117 -0.109 0.000 1.088 75 I CA 1.156 62.403 61.300 -0.088 0.000 1.357 75 I CB -0.313 37.597 38.000 -0.150 0.000 1.051 75 I HN 0.290 nan 8.210 nan 0.000 0.409 76 L N 0.364 121.446 121.223 -0.236 0.000 2.083 76 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 76 L C 2.363 179.075 176.870 -0.263 0.000 1.083 76 L CA 1.499 56.218 54.840 -0.202 0.000 0.752 76 L CB -0.601 41.232 42.059 -0.378 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.281 119.978 120.400 -0.235 0.000 2.362 77 K HA -0.098 4.222 4.320 -0.000 0.000 0.200 77 K C 1.782 178.238 176.600 -0.240 0.000 1.046 77 K CA 0.539 56.706 56.287 -0.199 0.000 0.952 77 K CB 0.078 32.507 32.500 -0.119 0.000 0.753 77 K HN 0.094 nan 8.250 nan 0.000 0.466 78 K N 0.999 121.257 120.400 -0.237 0.000 2.432 78 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 78 K C -0.109 176.249 176.600 -0.403 0.000 1.038 78 K CA 0.364 56.522 56.287 -0.216 0.000 0.986 78 K CB 0.119 32.569 32.500 -0.082 0.000 0.782 78 K HN 0.097 nan 8.250 nan 0.000 0.485 79 K N 0.207 120.090 120.400 -0.863 0.000 3.451 79 K HA -0.257 4.063 4.320 -0.000 0.000 0.273 79 K C 0.666 176.679 176.600 -0.978 0.000 0.944 79 K CA 0.312 55.494 56.287 -1.842 0.000 0.734 79 K CB -1.939 29.622 32.500 -1.564 0.000 1.437 79 K HN 0.515 nan 8.250 nan 0.000 0.454 80 G N 0.004 108.439 108.800 -0.608 0.000 2.241 80 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 80 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 80 G C -0.011 174.378 174.900 -0.852 0.000 0.998 80 G CA 0.233 45.024 45.100 -0.514 0.000 0.621 80 G HN 0.617 nan 8.290 nan 0.000 0.519 81 H N 1.522 120.331 119.070 -0.434 0.000 2.638 81 H HA 0.225 4.781 4.556 0.000 0.000 0.232 81 H C 1.137 176.357 175.328 -0.181 0.000 1.756 81 H CA 0.676 56.555 56.048 -0.282 0.000 1.234 81 H CB -0.702 28.948 29.762 -0.188 0.000 1.616 81 H HN 0.844 nan 8.280 nan 0.000 0.510 82 H N -0.861 118.218 119.070 0.014 0.000 2.486 82 H HA 0.177 4.732 4.556 -0.001 0.000 0.284 82 H C 0.362 175.706 175.328 0.027 0.000 1.103 82 H CA -0.223 55.834 56.048 0.015 0.000 1.089 82 H CB 0.483 30.255 29.762 0.016 0.000 1.603 82 H HN 0.191 nan 8.280 nan 0.000 0.557 83 E N 2.122 122.440 120.200 0.196 0.000 2.058 83 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 83 E C 2.452 179.115 176.600 0.105 0.000 0.997 83 E CA 1.798 58.286 56.400 0.148 0.000 0.801 83 E CB -0.066 29.685 29.700 0.085 0.000 0.746 83 E HN 0.619 nan 8.360 nan 0.000 0.450 84 A N 0.791 123.662 122.820 0.085 0.000 1.898 84 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 84 A C 1.936 179.558 177.584 0.064 0.000 1.181 84 A CA 1.642 53.716 52.037 0.062 0.000 0.620 84 A CB -0.415 18.612 19.000 0.046 0.000 0.819 84 A HN 0.120 nan 8.150 nan 0.000 0.442 85 E N 0.119 120.366 120.200 0.077 0.000 2.150 85 E HA -0.030 4.319 4.350 -0.000 0.000 0.193 85 E C 1.817 178.453 176.600 0.061 0.000 0.985 85 E CA 0.712 57.151 56.400 0.065 0.000 0.814 85 E CB -0.247 29.490 29.700 0.062 0.000 0.752 85 E HN 0.614 nan 8.360 nan 0.000 0.466 86 L N 0.405 121.663 121.223 0.059 0.000 2.313 86 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 86 L C 2.018 178.912 176.870 0.040 0.000 1.119 86 L CA 0.760 55.616 54.840 0.026 0.000 0.809 86 L CB -0.288 41.753 42.059 -0.029 0.000 0.933 86 L HN 0.100 nan 8.230 nan 0.000 0.449 87 K N 0.539 120.971 120.400 0.053 0.000 1.991 87 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 87 K C -0.303 176.337 176.600 0.067 0.000 1.049 87 K CA 1.749 58.070 56.287 0.056 0.000 0.932 87 K CB -1.130 31.400 32.500 0.050 0.000 0.717 87 K HN 0.286 nan 8.250 nan 0.000 0.441 88 P HA -0.153 nan 4.420 nan 0.000 0.217 88 P C 1.517 178.890 177.300 0.122 0.000 1.151 88 P CA 1.027 64.176 63.100 0.083 0.000 0.828 88 P CB 0.063 31.810 31.700 0.078 0.000 0.788 89 L N 0.329 121.625 121.223 0.121 0.000 2.027 89 L HA -0.035 4.304 4.340 -0.000 0.000 0.206 89 L C 2.563 179.545 176.870 0.187 0.000 1.074 89 L CA 2.067 56.993 54.840 0.143 0.000 0.745 89 L CB -1.538 40.556 42.059 0.060 0.000 0.898 89 L HN -0.097 nan 8.230 nan 0.000 0.433 90 A N -1.142 121.759 122.820 0.136 0.000 1.902 90 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 90 A C 2.320 180.058 177.584 0.257 0.000 1.181 90 A CA 1.877 54.051 52.037 0.229 0.000 0.623 90 A CB -0.735 18.349 19.000 0.141 0.000 0.818 90 A HN 0.653 nan 8.150 nan 0.000 0.443 91 Q N 0.303 120.188 119.800 0.143 0.000 2.050 91 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 91 Q C 2.295 178.300 176.000 0.008 0.000 0.980 91 Q CA 2.394 58.233 55.803 0.061 0.000 0.840 91 Q CB -0.213 28.547 28.738 0.036 0.000 0.898 91 Q HN 0.785 nan 8.270 nan 0.000 0.424 92 S N -0.757 114.982 115.700 0.065 0.000 2.368 92 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 92 S C 1.559 176.046 174.600 -0.188 0.000 1.029 92 S CA 1.354 59.504 58.200 -0.084 0.000 0.988 92 S CB -0.587 62.634 63.200 0.036 0.000 0.838 92 S HN 0.523 nan 8.310 nan 0.000 0.462 93 H N 1.684 120.783 119.070 0.048 0.000 2.462 93 H HA 0.414 4.969 4.556 -0.001 0.000 0.292 93 H C 2.394 177.632 175.328 -0.151 0.000 1.049 93 H CA 1.093 57.222 56.048 0.136 0.000 1.334 93 H CB -0.470 29.491 29.762 0.331 0.000 1.404 93 H HN 0.585 nan 8.280 nan 0.000 0.544 94 A N -0.438 122.248 122.820 -0.223 0.000 1.855 94 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 94 A C 2.247 179.325 177.584 -0.842 0.000 1.195 94 A CA 1.750 53.238 52.037 -0.915 0.000 0.610 94 A CB -0.534 18.060 19.000 -0.677 0.000 0.837 94 A HN 0.382 nan 8.150 nan 0.000 0.444 95 T N -1.165 113.118 114.554 -0.453 0.000 3.009 95 T HA 0.057 4.407 4.350 -0.000 0.000 0.258 95 T C 1.873 176.379 174.700 -0.323 0.000 1.063 95 T CA 1.365 63.256 62.100 -0.348 0.000 1.139 95 T CB 0.134 68.875 68.868 -0.211 0.000 0.890 95 T HN 0.510 nan 8.240 nan 0.000 0.471 96 K N -0.270 119.899 120.400 -0.386 0.000 2.286 96 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 96 K C 1.924 178.287 176.600 -0.395 0.000 1.078 96 K CA 0.230 56.270 56.287 -0.412 0.000 0.957 96 K CB 0.234 32.412 32.500 -0.538 0.000 1.018 96 K HN 0.236 nan 8.250 nan 0.000 0.484 97 H N 1.213 120.130 119.070 -0.256 0.000 2.497 97 H HA 0.162 4.718 4.556 -0.001 0.000 0.282 97 H C -0.096 175.090 175.328 -0.237 0.000 1.003 97 H CA 0.573 56.460 56.048 -0.270 0.000 1.307 97 H CB 0.242 29.767 29.762 -0.395 0.000 1.437 97 H HN 0.116 nan 8.280 nan 0.000 0.544 98 K N 0.806 121.064 120.400 -0.235 0.000 3.585 98 K HA -0.118 4.202 4.320 -0.000 0.000 0.275 98 K C -0.928 175.610 176.600 -0.103 0.000 1.026 98 K CA 0.121 56.212 56.287 -0.327 0.000 0.800 98 K CB -1.252 31.116 32.500 -0.220 0.000 1.401 98 K HN 0.149 nan 8.250 nan 0.000 0.453 99 I N 2.087 122.658 120.570 0.001 0.000 2.306 99 I HA 0.206 4.375 4.170 -0.000 0.000 0.288 99 I C -1.493 174.804 176.117 0.300 0.000 1.036 99 I CA -2.707 58.709 61.300 0.192 0.000 1.221 99 I CB 0.191 38.413 38.000 0.371 0.000 1.385 99 I HN 0.045 nan 8.210 nan 0.000 0.472 100 P HA 0.155 nan 4.420 nan 0.000 0.272 100 P C 1.226 178.590 177.300 0.107 0.000 1.230 100 P CA -0.350 62.775 63.100 0.041 0.000 0.788 100 P CB 1.444 32.978 31.700 -0.277 0.000 0.949 101 I N 1.404 122.023 120.570 0.082 0.000 2.264 101 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 101 I C 2.222 178.285 176.117 -0.091 0.000 1.111 101 I CA 1.965 63.261 61.300 -0.006 0.000 1.382 101 I CB -1.382 36.582 38.000 -0.060 0.000 1.060 101 I HN 0.542 nan 8.210 nan 0.000 0.418 102 K N 0.296 120.594 120.400 -0.169 0.000 2.103 102 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 102 K C 2.062 178.316 176.600 -0.576 0.000 1.048 102 K CA 1.594 57.657 56.287 -0.373 0.000 0.930 102 K CB -0.633 31.664 32.500 -0.338 0.000 0.716 102 K HN 0.144 nan 8.250 nan 0.000 0.444 103 Y N 1.519 121.577 120.300 -0.403 0.000 2.314 103 Y HA 0.073 4.622 4.550 -0.001 0.000 0.293 103 Y C 2.073 177.971 175.900 -0.004 0.000 1.129 103 Y CA -0.019 57.981 58.100 -0.168 0.000 1.201 103 Y CB -0.418 38.117 38.460 0.125 0.000 0.999 103 Y HN -0.033 nan 8.280 nan 0.000 0.541 104 L N -0.503 120.816 121.223 0.160 0.000 2.141 104 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 104 L C 2.106 179.038 176.870 0.103 0.000 1.094 104 L CA 1.266 56.200 54.840 0.157 0.000 0.763 104 L CB -0.449 41.666 42.059 0.093 0.000 0.908 104 L HN 0.190 nan 8.230 nan 0.000 0.437 105 E N -0.137 120.054 120.200 -0.016 0.000 2.072 105 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 105 E C 2.154 178.815 176.600 0.101 0.000 0.985 105 E CA 1.095 57.492 56.400 -0.005 0.000 0.801 105 E CB -0.064 29.571 29.700 -0.109 0.000 0.750 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 0.744 120.691 119.950 -0.005 0.000 2.134 106 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 106 F C 2.281 178.098 175.800 0.028 0.000 1.097 106 F CA 0.625 58.567 58.000 -0.096 0.000 1.264 106 F CB -0.726 38.090 39.000 -0.307 0.000 1.001 106 F HN 0.033 nan 8.300 nan 0.000 0.479 107 I N -0.937 119.780 120.570 0.246 0.000 2.439 107 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 107 I C 2.211 178.403 176.117 0.125 0.000 1.139 107 I CA 0.825 62.215 61.300 0.151 0.000 1.438 107 I CB -0.193 37.890 38.000 0.139 0.000 1.085 107 I HN -0.001 nan 8.210 nan 0.000 0.427 108 S N 0.642 116.432 115.700 0.150 0.000 2.368 108 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 108 S C 1.705 176.396 174.600 0.152 0.000 1.030 108 S CA 1.534 59.819 58.200 0.141 0.000 0.999 108 S CB -0.277 63.011 63.200 0.146 0.000 0.844 108 S HN 0.522 nan 8.310 nan 0.000 0.459 109 E N 1.331 121.634 120.200 0.172 0.000 2.077 109 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 109 E C 2.329 179.030 176.600 0.168 0.000 0.989 109 E CA 1.034 57.544 56.400 0.182 0.000 0.800 109 E CB -0.260 29.571 29.700 0.218 0.000 0.746 109 E HN 0.516 nan 8.360 nan 0.000 0.452 110 A N 0.994 123.893 122.820 0.132 0.000 1.930 110 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 110 A C 2.166 179.803 177.584 0.089 0.000 1.175 110 A CA 1.020 53.104 52.037 0.079 0.000 0.627 110 A CB -0.533 18.471 19.000 0.005 0.000 0.815 110 A HN 0.134 nan 8.150 nan 0.000 0.443 111 I N -0.346 120.272 120.570 0.081 0.000 2.179 111 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 111 I C 2.304 178.467 176.117 0.078 0.000 1.088 111 I CA 1.440 62.785 61.300 0.075 0.000 1.357 111 I CB -0.313 37.753 38.000 0.110 0.000 1.051 111 I HN 0.295 nan 8.210 nan 0.000 0.409 112 I N -0.114 120.548 120.570 0.153 0.000 2.226 112 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 112 I C 2.638 178.877 176.117 0.203 0.000 1.100 112 I CA 1.607 63.045 61.300 0.229 0.000 1.374 112 I CB -0.542 37.642 38.000 0.307 0.000 1.057 112 I HN 0.302 nan 8.210 nan 0.000 0.413 113 H N 0.441 119.570 119.070 0.098 0.000 2.321 113 H HA -0.144 4.412 4.556 -0.001 0.000 0.300 113 H C 2.170 177.538 175.328 0.067 0.000 1.087 113 H CA 2.039 58.138 56.048 0.085 0.000 1.319 113 H CB 0.030 29.819 29.762 0.044 0.000 1.379 113 H HN 0.034 nan 8.280 nan 0.000 0.501 114 V N 0.616 120.599 119.914 0.115 0.000 2.358 114 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 114 V C 2.573 178.610 176.094 -0.095 0.000 1.047 114 V CA 1.683 63.988 62.300 0.009 0.000 1.035 114 V CB -0.509 31.321 31.823 0.010 0.000 0.658 114 V HN 0.423 nan 8.190 nan 0.000 0.452 115 L N -0.425 120.684 121.223 -0.190 0.000 2.093 115 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 115 L C 2.577 179.243 176.870 -0.339 0.000 1.085 115 L CA 2.051 56.644 54.840 -0.412 0.000 0.755 115 L CB -0.863 40.554 42.059 -1.070 0.000 0.904 115 L HN 0.466 nan 8.230 nan 0.000 0.435 116 H N -0.680 118.261 119.070 -0.214 0.000 2.387 116 H HA -0.177 4.379 4.556 0.000 0.000 0.299 116 H C 2.521 177.824 175.328 -0.042 0.000 1.090 116 H CA 1.842 57.959 56.048 0.116 0.000 1.332 116 H CB 0.171 30.022 29.762 0.149 0.000 1.386 116 H HN 0.167 nan 8.280 nan 0.000 0.516 117 S N -0.474 115.136 115.700 -0.149 0.000 2.357 117 S HA -0.047 4.423 4.470 -0.000 0.000 0.221 117 S C 2.148 176.602 174.600 -0.243 0.000 1.031 117 S CA 0.999 59.075 58.200 -0.207 0.000 0.982 117 S CB -0.057 63.040 63.200 -0.172 0.000 0.853 117 S HN 0.499 nan 8.310 nan 0.000 0.458 118 R N -0.631 119.691 120.500 -0.298 0.000 2.127 118 R HA 0.119 4.459 4.340 -0.000 0.000 0.217 118 R C 0.346 176.249 176.300 -0.661 0.000 1.074 118 R CA 0.804 56.601 56.100 -0.505 0.000 0.991 118 R CB 0.002 29.901 30.300 -0.669 0.000 0.895 118 R HN 0.449 nan 8.270 nan 0.000 0.450 119 H N 0.007 119.031 119.070 -0.077 0.000 2.471 119 H HA 0.186 4.742 4.556 -0.001 0.000 0.234 119 H C -1.901 173.444 175.328 0.030 0.000 1.388 119 H CA -1.942 54.096 56.048 -0.017 0.000 1.198 119 H CB 1.003 30.759 29.762 -0.010 0.000 1.714 119 H HN 0.102 nan 8.280 nan 0.000 0.536 120 P HA -0.095 nan 4.420 nan 0.000 0.220 120 P C 1.728 179.070 177.300 0.070 0.000 1.148 120 P CA 0.957 64.066 63.100 0.014 0.000 0.803 120 P CB 0.068 31.724 31.700 -0.074 0.000 0.782 121 G N -0.252 108.603 108.800 0.091 0.000 2.471 121 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 121 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 121 G C 1.357 176.327 174.900 0.117 0.000 1.125 121 G CA 0.363 45.517 45.100 0.090 0.000 0.775 121 G HN 0.286 nan 8.290 nan 0.000 0.548 122 N N -1.087 117.723 118.700 0.184 0.000 2.194 122 N HA 0.153 4.893 4.740 -0.000 0.000 0.231 122 N C -0.974 174.724 175.510 0.313 0.000 1.247 122 N CA -0.256 52.919 53.050 0.208 0.000 0.884 122 N CB 0.981 39.609 38.487 0.235 0.000 1.146 122 N HN 0.190 nan 8.380 nan 0.000 0.516 123 F N 1.136 121.130 119.950 0.073 0.000 2.541 123 F HA 0.415 4.941 4.527 -0.001 0.000 0.368 123 F C 0.835 176.672 175.800 0.062 0.000 1.530 123 F CA -0.788 57.259 58.000 0.079 0.000 1.102 123 F CB 0.209 39.277 39.000 0.114 0.000 1.382 123 F HN -0.164 nan 8.300 nan 0.000 0.541 124 G N 0.351 109.146 108.800 -0.008 0.000 2.516 124 G HA2 0.385 4.344 3.960 -0.000 0.000 0.276 124 G HA3 0.385 4.344 3.960 -0.000 0.000 0.276 124 G C 1.115 175.931 174.900 -0.140 0.000 1.390 124 G CA 0.021 45.098 45.100 -0.039 0.000 1.050 124 G HN 0.452 nan 8.290 nan 0.000 0.519 125 A N -0.553 122.213 122.820 -0.091 0.000 1.883 125 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 125 A C 2.026 179.518 177.584 -0.153 0.000 1.186 125 A CA 2.354 54.324 52.037 -0.111 0.000 0.624 125 A CB -0.603 18.361 19.000 -0.060 0.000 0.822 125 A HN 0.524 nan 8.150 nan 0.000 0.444 126 D N -0.041 120.286 120.400 -0.123 0.000 2.117 126 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 126 D C 2.246 178.449 176.300 -0.160 0.000 0.987 126 D CA 1.554 55.483 54.000 -0.119 0.000 0.829 126 D CB -0.506 40.244 40.800 -0.083 0.000 0.961 126 D HN 0.432 nan 8.370 nan 0.000 0.460 127 A N 0.775 123.480 122.820 -0.192 0.000 1.902 127 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 127 A C 2.153 179.460 177.584 -0.463 0.000 1.181 127 A CA 1.816 53.721 52.037 -0.220 0.000 0.623 127 A CB -0.718 18.208 19.000 -0.124 0.000 0.818 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 Q N -0.605 118.713 119.800 -0.804 0.000 2.124 128 Q HA -0.093 4.246 4.340 -0.000 0.000 0.202 128 Q C 2.028 177.837 176.000 -0.318 0.000 0.977 128 Q CA 1.572 56.821 55.803 -0.923 0.000 0.850 128 Q CB -0.529 27.747 28.738 -0.771 0.000 0.901 128 Q HN 0.572 nan 8.270 nan 0.000 0.429 129 G N 0.341 109.005 108.800 -0.227 0.000 2.440 129 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 129 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 129 G C 1.447 176.271 174.900 -0.126 0.000 1.154 129 G CA 0.907 45.926 45.100 -0.134 0.000 0.767 129 G HN 0.501 nan 8.290 nan 0.000 0.552 130 A N 0.232 122.965 122.820 -0.144 0.000 1.902 130 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 130 A C 2.329 179.839 177.584 -0.123 0.000 1.181 130 A CA 2.280 54.223 52.037 -0.156 0.000 0.623 130 A CB -0.380 18.538 19.000 -0.135 0.000 0.818 130 A HN 0.401 nan 8.150 nan 0.000 0.443 131 M N 0.610 120.199 119.600 -0.019 0.000 2.117 131 M HA -0.137 4.342 4.480 -0.000 0.000 0.262 131 M C 1.713 178.053 176.300 0.066 0.000 1.065 131 M CA 2.278 57.640 55.300 0.103 0.000 1.114 131 M CB -0.803 32.026 32.600 0.382 0.000 1.361 131 M HN 0.512 nan 8.290 nan 0.000 0.408 132 N N 0.053 118.778 118.700 0.043 0.000 2.104 132 N HA -0.223 4.516 4.740 -0.000 0.000 0.190 132 N C 1.727 177.234 175.510 -0.005 0.000 1.024 132 N CA 1.940 55.012 53.050 0.038 0.000 0.853 132 N CB -0.251 38.248 38.487 0.019 0.000 1.008 132 N HN 0.491 nan 8.380 nan 0.000 0.424 133 K N -0.487 119.874 120.400 -0.065 0.000 2.057 133 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 133 K C 1.867 178.401 176.600 -0.110 0.000 1.049 133 K CA 1.264 57.490 56.287 -0.102 0.000 0.931 133 K CB -0.281 32.116 32.500 -0.171 0.000 0.714 133 K HN 0.292 nan 8.250 nan 0.000 0.440 134 A N 0.961 123.687 122.820 -0.156 0.000 1.898 134 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 134 A C 2.047 179.677 177.584 0.077 0.000 1.181 134 A CA 1.215 53.190 52.037 -0.103 0.000 0.620 134 A CB -0.529 18.396 19.000 -0.125 0.000 0.819 134 A HN 0.286 nan 8.150 nan 0.000 0.442 135 L N -0.851 120.414 121.223 0.070 0.000 2.156 135 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 135 L C 2.527 179.500 176.870 0.172 0.000 1.095 135 L CA 1.262 56.188 54.840 0.142 0.000 0.770 135 L CB -0.583 41.545 42.059 0.116 0.000 0.914 135 L HN 0.462 nan 8.230 nan 0.000 0.439 136 E N 0.183 120.436 120.200 0.088 0.000 2.077 136 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 136 E C 2.123 178.753 176.600 0.050 0.000 0.989 136 E CA 1.070 57.500 56.400 0.050 0.000 0.800 136 E CB -0.112 29.598 29.700 0.016 0.000 0.746 136 E HN 0.261 nan 8.360 nan 0.000 0.452 137 L N 0.740 122.013 121.223 0.083 0.000 2.017 137 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 137 L C 2.154 179.116 176.870 0.154 0.000 1.073 137 L CA 1.539 56.453 54.840 0.123 0.000 0.745 137 L CB -0.606 41.560 42.059 0.178 0.000 0.894 137 L HN 0.083 nan 8.230 nan 0.000 0.432 138 F N 0.640 120.603 119.950 0.021 0.000 2.095 138 F HA -0.238 4.290 4.527 0.001 0.000 0.298 138 F C 2.519 178.238 175.800 -0.134 0.000 1.104 138 F CA 1.936 59.867 58.000 -0.114 0.000 1.232 138 F CB -0.402 38.525 39.000 -0.121 0.000 0.987 138 F HN 0.027 nan 8.300 nan 0.000 0.475 139 R N 0.348 120.681 120.500 -0.278 0.000 2.092 139 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 139 R C 2.403 178.512 176.300 -0.318 0.000 1.119 139 R CA 1.558 57.413 56.100 -0.408 0.000 0.970 139 R CB -0.520 29.687 30.300 -0.156 0.000 0.864 139 R HN 0.350 nan 8.270 nan 0.000 0.440 140 K N 0.975 121.274 120.400 -0.169 0.000 2.026 140 K HA -0.174 4.145 4.320 -0.000 0.000 0.208 140 K C 1.186 177.700 176.600 -0.143 0.000 1.048 140 K CA 1.961 58.175 56.287 -0.121 0.000 0.929 140 K CB 0.048 32.518 32.500 -0.050 0.000 0.713 140 K HN 0.001 nan 8.250 nan 0.000 0.439 141 D N 0.803 121.122 120.400 -0.135 0.000 2.149 141 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 141 D C 1.950 178.112 176.300 -0.231 0.000 0.972 141 D CA 0.696 54.633 54.000 -0.105 0.000 0.835 141 D CB -0.016 40.812 40.800 0.046 0.000 0.966 141 D HN 0.196 nan 8.370 nan 0.000 0.476 142 I N 1.246 121.545 120.570 -0.452 0.000 2.226 142 I HA -0.201 3.968 4.170 -0.000 0.000 0.245 142 I C 2.402 178.176 176.117 -0.572 0.000 1.100 142 I CA 0.743 61.685 61.300 -0.596 0.000 1.374 142 I CB -1.110 36.320 38.000 -0.950 0.000 1.057 142 I HN -0.105 nan 8.210 nan 0.000 0.413 143 A N 0.862 123.405 122.820 -0.463 0.000 1.902 143 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 143 A C 2.575 180.101 177.584 -0.096 0.000 1.181 143 A CA 1.966 53.836 52.037 -0.278 0.000 0.623 143 A CB -0.726 18.160 19.000 -0.190 0.000 0.818 143 A HN 0.423 nan 8.150 nan 0.000 0.443 144 A N -0.339 122.425 122.820 -0.094 0.000 1.902 144 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 144 A C 2.081 179.670 177.584 0.009 0.000 1.181 144 A CA 2.324 54.342 52.037 -0.031 0.000 0.623 144 A CB -0.374 18.608 19.000 -0.031 0.000 0.818 144 A HN 0.427 nan 8.150 nan 0.000 0.443 145 K N -1.269 119.127 120.400 -0.006 0.000 2.097 145 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 145 K C 1.700 178.407 176.600 0.178 0.000 1.050 145 K CA 1.200 57.520 56.287 0.056 0.000 0.938 145 K CB -0.597 31.918 32.500 0.025 0.000 0.718 145 K HN 0.432 nan 8.250 nan 0.000 0.442 146 Y N 1.342 121.654 120.300 0.019 0.000 2.081 146 Y HA -0.230 4.318 4.550 -0.002 0.000 0.280 146 Y C 2.239 178.176 175.900 0.062 0.000 1.163 146 Y CA 1.586 59.737 58.100 0.084 0.000 1.135 146 Y CB -0.695 37.821 38.460 0.093 0.000 0.970 146 Y HN 0.147 nan 8.280 nan 0.000 0.498 147 K N 0.456 120.962 120.400 0.178 0.000 2.063 147 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 147 K C 1.855 178.494 176.600 0.065 0.000 1.048 147 K CA 1.870 58.205 56.287 0.079 0.000 0.928 147 K CB -0.135 32.387 32.500 0.037 0.000 0.713 147 K HN 0.387 nan 8.250 nan 0.000 0.442 148 E N 0.351 120.592 120.200 0.068 0.000 2.153 148 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 148 E C 1.820 178.452 176.600 0.053 0.000 0.988 148 E CA 0.974 57.404 56.400 0.050 0.000 0.811 148 E CB 0.005 29.732 29.700 0.045 0.000 0.746 148 E HN 0.331 nan 8.360 nan 0.000 0.466 149 L N -0.692 120.577 121.223 0.076 0.000 2.554 149 L HA 0.105 4.445 4.340 -0.000 0.000 0.226 149 L C 1.384 178.281 176.870 0.045 0.000 1.137 149 L CA 0.475 55.349 54.840 0.057 0.000 0.863 149 L CB 0.151 42.253 42.059 0.071 0.000 0.985 149 L HN 0.307 nan 8.230 nan 0.000 0.451 150 G N -1.029 107.805 108.800 0.058 0.000 2.144 150 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 150 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 150 G C -0.230 174.722 174.900 0.086 0.000 0.988 150 G CA -0.449 44.680 45.100 0.048 0.000 0.659 150 G HN 0.199 nan 8.290 nan 0.000 0.522 151 Y N 1.103 121.352 120.300 -0.084 0.000 2.328 151 Y HA 0.612 5.163 4.550 0.003 0.000 0.337 151 Y C 1.201 177.049 175.900 -0.088 0.000 0.966 151 Y CA -0.396 57.614 58.100 -0.150 0.000 1.136 151 Y CB 1.569 39.826 38.460 -0.339 0.000 1.170 151 Y HN 0.145 nan 8.280 nan 0.000 0.470 152 Q N 4.419 123.942 119.800 -0.462 0.000 2.079 152 Q HA 0.184 4.524 4.340 -0.000 0.000 0.200 152 Q C 0.846 176.524 176.000 -0.537 0.000 0.974 152 Q CA 1.260 56.829 55.803 -0.390 0.000 0.840 152 Q CB -0.176 28.397 28.738 -0.275 0.000 0.898 152 Q HN 1.140 nan 8.270 nan 0.000 0.430 153 G N 0.000 108.101 108.800 -1.164 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.641 45.100 -0.764 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925