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 2mge_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKLGVTVL 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 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 V N 1.764 121.669 119.914 -0.015 0.000 2.655 1 V HA 0.473 4.592 4.120 -0.001 0.000 0.301 1 V C -1.010 175.061 176.094 -0.038 0.000 1.082 1 V CA -0.556 61.745 62.300 0.003 0.000 0.899 1 V CB 2.039 33.871 31.823 0.016 0.000 1.014 1 V HN 0.700 nan 8.190 nan 0.000 0.429 2 L N 3.539 124.716 121.223 -0.077 0.000 2.418 2 L HA 0.594 4.933 4.340 -0.001 0.000 0.265 2 L C 0.967 177.789 176.870 -0.080 0.000 1.143 2 L CA 0.712 55.394 54.840 -0.264 0.000 0.809 2 L CB 1.655 43.160 42.059 -0.923 0.000 1.124 2 L HN 0.901 nan 8.230 nan 0.000 0.456 3 S N 0.172 115.814 115.700 -0.097 0.000 2.645 3 S HA 0.212 4.682 4.470 -0.001 0.000 0.266 3 S C 0.907 175.574 174.600 0.112 0.000 1.258 3 S CA -0.212 58.000 58.200 0.020 0.000 0.990 3 S CB 1.035 64.229 63.200 -0.010 0.000 0.967 3 S HN 0.618 nan 8.310 nan 0.000 0.556 4 E N 1.412 121.711 120.200 0.165 0.000 2.072 4 E HA 0.013 4.362 4.350 -0.001 0.000 0.191 4 E C 2.084 178.780 176.600 0.160 0.000 0.985 4 E CA 1.889 58.427 56.400 0.230 0.000 0.801 4 E CB -1.261 28.526 29.700 0.145 0.000 0.750 4 E HN 0.846 nan 8.360 nan 0.000 0.452 5 G N 0.426 109.271 108.800 0.075 0.000 2.469 5 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.219 5 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.219 5 G C 1.472 176.384 174.900 0.020 0.000 1.150 5 G CA 1.101 46.225 45.100 0.041 0.000 0.763 5 G HN 0.404 nan 8.290 nan 0.000 0.561 6 E N -0.439 119.735 120.200 -0.043 0.000 2.051 6 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 6 E C 2.240 178.765 176.600 -0.125 0.000 0.991 6 E CA 0.916 57.231 56.400 -0.142 0.000 0.799 6 E CB -0.238 29.294 29.700 -0.281 0.000 0.748 6 E HN 0.730 nan 8.360 nan 0.000 0.449 7 W N 1.115 122.426 121.300 0.018 0.000 2.342 7 W HA -0.190 4.470 4.660 -0.001 0.000 0.297 7 W C 2.559 179.104 176.519 0.043 0.000 1.213 7 W CA 0.254 57.613 57.345 0.023 0.000 1.251 7 W CB 0.024 29.494 29.460 0.017 0.000 1.136 7 W HN 0.080 nan 8.180 nan 0.000 0.526 8 Q N 0.207 120.153 119.800 0.244 0.000 2.079 8 Q HA -0.128 4.212 4.340 -0.001 0.000 0.200 8 Q C 2.235 178.345 176.000 0.183 0.000 0.974 8 Q CA 1.328 57.242 55.803 0.185 0.000 0.840 8 Q CB -0.988 27.819 28.738 0.114 0.000 0.898 8 Q HN 0.433 nan 8.270 nan 0.000 0.430 9 L N -0.466 120.836 121.223 0.132 0.000 2.083 9 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 9 L C 2.305 179.294 176.870 0.198 0.000 1.083 9 L CA 0.699 55.622 54.840 0.139 0.000 0.752 9 L CB -0.394 41.698 42.059 0.055 0.000 0.899 9 L HN 0.037 nan 8.230 nan 0.000 0.433 10 V N -0.055 119.966 119.914 0.179 0.000 2.379 10 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 10 V C 2.201 178.455 176.094 0.265 0.000 1.044 10 V CA 1.392 63.821 62.300 0.214 0.000 1.036 10 V CB -0.212 31.721 31.823 0.183 0.000 0.664 10 V HN 0.354 nan 8.190 nan 0.000 0.453 11 L N -0.734 120.651 121.223 0.270 0.000 2.395 11 L HA -0.052 4.287 4.340 -0.001 0.000 0.218 11 L C 2.439 179.448 176.870 0.233 0.000 1.130 11 L CA 0.893 55.883 54.840 0.251 0.000 0.826 11 L CB -0.645 41.534 42.059 0.199 0.000 0.941 11 L HN 0.439 nan 8.230 nan 0.000 0.451 12 H N -0.142 119.010 119.070 0.136 0.000 2.333 12 H HA -0.140 4.415 4.556 -0.001 0.000 0.302 12 H C 2.123 177.485 175.328 0.056 0.000 1.075 12 H CA 1.928 58.028 56.048 0.086 0.000 1.348 12 H CB -0.074 29.733 29.762 0.074 0.000 1.393 12 H HN 0.013 nan 8.280 nan 0.000 0.509 13 V N 0.567 120.464 119.914 -0.028 0.000 2.515 13 V HA -0.166 3.953 4.120 -0.001 0.000 0.250 13 V C 2.159 178.121 176.094 -0.220 0.000 1.058 13 V CA 1.735 63.927 62.300 -0.179 0.000 1.064 13 V CB -0.619 31.245 31.823 0.069 0.000 0.675 13 V HN 0.683 nan 8.190 nan 0.000 0.461 14 W N 0.549 121.744 121.300 -0.175 0.000 2.342 14 W HA -0.214 4.446 4.660 -0.001 0.000 0.297 14 W C 2.302 178.688 176.519 -0.221 0.000 1.213 14 W CA 1.854 59.089 57.345 -0.183 0.000 1.251 14 W CB -0.328 29.085 29.460 -0.078 0.000 1.136 14 W HN 0.419 nan 8.180 nan 0.000 0.526 15 A N 0.660 123.418 122.820 -0.104 0.000 2.019 15 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 15 A C 1.957 179.361 177.584 -0.299 0.000 1.164 15 A CA 1.561 53.502 52.037 -0.161 0.000 0.644 15 A CB -0.500 18.445 19.000 -0.092 0.000 0.805 15 A HN 0.101 nan 8.150 nan 0.000 0.449 16 K N -0.325 119.817 120.400 -0.430 0.000 2.076 16 K HA 0.015 4.334 4.320 -0.001 0.000 0.204 16 K C 1.957 178.239 176.600 -0.530 0.000 1.051 16 K CA 1.170 57.192 56.287 -0.442 0.000 0.949 16 K CB -1.105 31.014 32.500 -0.634 0.000 0.726 16 K HN 0.328 nan 8.250 nan 0.000 0.443 17 V N 2.254 121.642 119.914 -0.878 0.000 2.324 17 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 17 V C 1.998 177.547 176.094 -0.908 0.000 1.060 17 V CA 1.790 63.311 62.300 -1.299 0.000 1.042 17 V CB -0.525 30.338 31.823 -1.600 0.000 0.650 17 V HN 0.391 nan 8.190 nan 0.000 0.450 18 E N -0.038 119.736 120.200 -0.710 0.000 2.409 18 E HA -0.090 4.260 4.350 -0.001 0.000 0.198 18 E C 2.137 178.607 176.600 -0.217 0.000 1.024 18 E CA 0.814 56.974 56.400 -0.401 0.000 0.861 18 E CB -0.211 29.331 29.700 -0.263 0.000 0.788 18 E HN 0.640 nan 8.360 nan 0.000 0.521 19 A N 1.218 123.922 122.820 -0.192 0.000 2.119 19 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 19 A C 0.902 178.466 177.584 -0.034 0.000 1.153 19 A CA 0.875 52.863 52.037 -0.083 0.000 0.692 19 A CB 0.333 19.306 19.000 -0.046 0.000 0.799 19 A HN 0.089 nan 8.150 nan 0.000 0.458 20 D N -1.239 119.153 120.400 -0.013 0.000 2.527 20 D HA 0.289 4.928 4.640 -0.001 0.000 0.242 20 D C 0.530 176.888 176.300 0.098 0.000 1.285 20 D CA -0.264 53.772 54.000 0.059 0.000 0.886 20 D CB 0.511 41.373 40.800 0.104 0.000 1.402 20 D HN -0.130 nan 8.370 nan 0.000 0.528 21 V N 1.807 121.714 119.914 -0.011 0.000 2.453 21 V HA -0.072 4.047 4.120 -0.001 0.000 0.247 21 V C 2.503 178.609 176.094 0.019 0.000 1.048 21 V CA 2.007 64.286 62.300 -0.035 0.000 1.049 21 V CB -0.450 31.341 31.823 -0.054 0.000 0.672 21 V HN 0.564 nan 8.190 nan 0.000 0.457 22 A N 0.553 123.380 122.820 0.013 0.000 1.930 22 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 22 A C 2.388 179.963 177.584 -0.015 0.000 1.175 22 A CA 1.718 53.755 52.037 -0.000 0.000 0.627 22 A CB -1.023 17.973 19.000 -0.006 0.000 0.815 22 A HN 0.504 nan 8.150 nan 0.000 0.443 23 G N -1.183 107.605 108.800 -0.019 0.000 2.402 23 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 23 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 23 G C 1.385 176.210 174.900 -0.126 0.000 1.162 23 G CA 1.229 46.278 45.100 -0.086 0.000 0.777 23 G HN 0.671 nan 8.290 nan 0.000 0.539 24 H N 0.148 119.160 119.070 -0.097 0.000 2.353 24 H HA 0.035 4.591 4.556 -0.001 0.000 0.300 24 H C 2.848 178.120 175.328 -0.092 0.000 1.090 24 H CA 1.400 57.386 56.048 -0.104 0.000 1.327 24 H CB -0.320 29.352 29.762 -0.150 0.000 1.383 24 H HN 0.350 nan 8.280 nan 0.000 0.508 25 G N 0.066 108.888 108.800 0.037 0.000 2.442 25 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.219 25 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.219 25 G C 1.440 176.295 174.900 -0.075 0.000 1.141 25 G CA 0.790 45.882 45.100 -0.013 0.000 0.763 25 G HN 0.415 nan 8.290 nan 0.000 0.554 26 Q N -0.029 119.721 119.800 -0.084 0.000 2.016 26 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 26 Q C 2.327 178.249 176.000 -0.129 0.000 0.978 26 Q CA 1.314 57.048 55.803 -0.116 0.000 0.833 26 Q CB -0.151 28.527 28.738 -0.099 0.000 0.895 26 Q HN 0.287 nan 8.270 nan 0.000 0.427 27 D N 0.729 121.058 120.400 -0.118 0.000 2.133 27 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 27 D C 1.751 177.987 176.300 -0.106 0.000 0.997 27 D CA 1.117 55.049 54.000 -0.113 0.000 0.840 27 D CB -0.151 40.570 40.800 -0.131 0.000 0.947 27 D HN 0.197 nan 8.370 nan 0.000 0.452 28 I N 0.036 120.552 120.570 -0.091 0.000 2.202 28 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 28 I C 2.318 178.311 176.117 -0.206 0.000 1.091 28 I CA 0.648 61.896 61.300 -0.085 0.000 1.368 28 I CB -0.050 37.937 38.000 -0.021 0.000 1.058 28 I HN 0.005 nan 8.210 nan 0.000 0.410 29 L N 0.093 121.134 121.223 -0.303 0.000 2.093 29 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 29 L C 2.451 178.852 176.870 -0.783 0.000 1.085 29 L CA 1.365 55.815 54.840 -0.650 0.000 0.755 29 L CB -0.344 41.345 42.059 -0.616 0.000 0.904 29 L HN 0.233 nan 8.230 nan 0.000 0.435 30 I N -0.516 119.832 120.570 -0.370 0.000 2.315 30 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 30 I C 2.754 178.768 176.117 -0.172 0.000 1.117 30 I CA 0.648 61.834 61.300 -0.190 0.000 1.404 30 I CB -0.204 37.736 38.000 -0.101 0.000 1.071 30 I HN 0.224 nan 8.210 nan 0.000 0.419 31 R N 1.612 122.001 120.500 -0.185 0.000 2.096 31 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 31 R C 2.056 178.261 176.300 -0.158 0.000 1.127 31 R CA 1.694 57.691 56.100 -0.171 0.000 0.968 31 R CB -1.066 29.147 30.300 -0.145 0.000 0.861 31 R HN 0.302 nan 8.270 nan 0.000 0.440 32 L N -0.209 120.891 121.223 -0.206 0.000 1.994 32 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 32 L C 1.895 178.752 176.870 -0.021 0.000 1.071 32 L CA 1.835 56.597 54.840 -0.130 0.000 0.745 32 L CB -0.765 41.133 42.059 -0.269 0.000 0.892 32 L HN 0.111 nan 8.230 nan 0.000 0.431 33 F N 0.331 120.243 119.950 -0.064 0.000 2.216 33 F HA -0.123 4.403 4.527 -0.002 0.000 0.300 33 F C 2.379 178.117 175.800 -0.104 0.000 1.085 33 F CA 1.154 59.105 58.000 -0.082 0.000 1.326 33 F CB -1.123 37.807 39.000 -0.116 0.000 1.027 33 F HN 0.137 nan 8.300 nan 0.000 0.497 34 K N -0.137 120.293 120.400 0.050 0.000 2.031 34 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 34 K C 2.261 178.785 176.600 -0.126 0.000 1.049 34 K CA 1.567 57.829 56.287 -0.041 0.000 0.939 34 K CB -0.436 32.018 32.500 -0.078 0.000 0.717 34 K HN 0.052 nan 8.250 nan 0.000 0.438 35 S N 0.032 115.610 115.700 -0.203 0.000 2.368 35 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 35 S C 0.478 174.661 174.600 -0.695 0.000 1.029 35 S CA 0.903 58.840 58.200 -0.437 0.000 0.988 35 S CB -0.105 62.811 63.200 -0.474 0.000 0.838 35 S HN 0.325 nan 8.310 nan 0.000 0.462 36 H N -0.321 118.624 119.070 -0.208 0.000 2.569 36 H HA 0.255 4.810 4.556 -0.001 0.000 0.247 36 H C -2.394 172.862 175.328 -0.118 0.000 1.346 36 H CA -1.678 54.195 56.048 -0.291 0.000 1.502 36 H CB 1.134 30.535 29.762 -0.601 0.000 1.512 36 H HN 0.155 nan 8.280 nan 0.000 0.502 37 P HA -0.169 nan 4.420 nan 0.000 0.218 37 P C 1.778 179.097 177.300 0.032 0.000 1.149 37 P CA 0.979 64.091 63.100 0.020 0.000 0.817 37 P CB 0.425 32.115 31.700 -0.016 0.000 0.785 38 E N 0.201 120.422 120.200 0.035 0.000 2.267 38 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 38 E C 1.381 178.008 176.600 0.046 0.000 0.998 38 E CA 2.087 58.530 56.400 0.071 0.000 0.830 38 E CB -1.641 28.140 29.700 0.135 0.000 0.751 38 E HN 0.321 nan 8.360 nan 0.000 0.491 39 T N -0.398 114.125 114.554 -0.052 0.000 2.915 39 T HA -0.107 4.242 4.350 -0.001 0.000 0.269 39 T C 1.938 176.818 174.700 0.301 0.000 1.071 39 T CA 0.911 62.989 62.100 -0.035 0.000 1.132 39 T CB -0.348 68.519 68.868 -0.002 0.000 0.878 39 T HN 0.144 nan 8.240 nan 0.000 0.479 40 L N 1.401 122.709 121.223 0.140 0.000 2.265 40 L HA 0.116 4.455 4.340 -0.001 0.000 0.215 40 L C 2.287 179.224 176.870 0.111 0.000 1.117 40 L CA 1.503 56.268 54.840 -0.125 0.000 0.782 40 L CB -0.746 41.023 42.059 -0.483 0.000 0.914 40 L HN 0.305 nan 8.230 nan 0.000 0.441 41 E N -0.802 119.478 120.200 0.133 0.000 2.268 41 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 41 E C 1.564 178.264 176.600 0.166 0.000 0.995 41 E CA 0.461 56.942 56.400 0.134 0.000 0.836 41 E CB 0.068 29.844 29.700 0.126 0.000 0.763 41 E HN 0.393 nan 8.360 nan 0.000 0.491 42 K N 0.150 120.679 120.400 0.215 0.000 2.432 42 K HA -0.001 4.319 4.320 -0.001 0.000 0.196 42 K C -0.063 176.492 176.600 -0.076 0.000 1.038 42 K CA 0.385 56.709 56.287 0.063 0.000 0.986 42 K CB 0.087 32.605 32.500 0.029 0.000 0.782 42 K HN 0.055 nan 8.250 nan 0.000 0.485 43 F N 1.848 121.860 119.950 0.102 0.000 2.334 43 F HA 0.121 4.647 4.527 -0.001 0.000 0.365 43 F C 1.125 176.945 175.800 0.033 0.000 1.124 43 F CA -0.691 57.379 58.000 0.117 0.000 1.166 43 F CB 0.811 39.987 39.000 0.295 0.000 1.355 43 F HN -0.140 nan 8.300 nan 0.000 0.532 44 D N 1.459 121.921 120.400 0.103 0.000 2.149 44 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 44 D C 2.150 178.426 176.300 -0.040 0.000 0.990 44 D CA 1.411 55.430 54.000 0.031 0.000 0.839 44 D CB 0.014 40.812 40.800 -0.003 0.000 0.948 44 D HN 0.479 nan 8.370 nan 0.000 0.460 45 R N -1.033 119.365 120.500 -0.170 0.000 2.189 45 R HA -0.009 4.331 4.340 -0.001 0.000 0.218 45 R C 0.992 176.940 176.300 -0.587 0.000 1.074 45 R CA 0.683 56.501 56.100 -0.469 0.000 0.991 45 R CB 0.068 29.864 30.300 -0.840 0.000 0.883 45 R HN 0.177 nan 8.270 nan 0.000 0.457 46 F N -0.208 119.850 119.950 0.181 0.000 2.746 46 F HA 0.167 4.693 4.527 -0.001 0.000 0.320 46 F C 1.211 176.955 175.800 -0.093 0.000 1.097 46 F CA -0.399 57.621 58.000 0.034 0.000 1.195 46 F CB 0.382 39.295 39.000 -0.145 0.000 1.056 46 F HN -0.126 nan 8.300 nan 0.000 0.562 47 K N 0.711 121.181 120.400 0.117 0.000 2.515 47 K HA -0.143 4.176 4.320 -0.001 0.000 0.196 47 K C 1.311 177.913 176.600 0.005 0.000 1.038 47 K CA 1.499 57.802 56.287 0.027 0.000 0.967 47 K CB -0.718 31.823 32.500 0.068 0.000 0.780 47 K HN 0.423 nan 8.250 nan 0.000 0.483 48 H N 0.777 119.833 119.070 -0.022 0.000 2.539 48 H HA 0.170 4.725 4.556 -0.001 0.000 0.267 48 H C 0.274 175.594 175.328 -0.014 0.000 0.982 48 H CA -0.355 55.681 56.048 -0.019 0.000 1.146 48 H CB -0.446 29.304 29.762 -0.020 0.000 1.382 48 H HN 0.087 nan 8.280 nan 0.000 0.577 49 L N 2.063 122.912 121.223 -0.624 0.000 2.418 49 L HA 0.077 4.417 4.340 -0.001 0.000 0.274 49 L C 1.106 177.858 176.870 -0.196 0.000 1.135 49 L CA 0.019 54.612 54.840 -0.411 0.000 0.870 49 L CB 0.971 42.830 42.059 -0.333 0.000 1.154 49 L HN 0.125 nan 8.230 nan 0.000 0.462 50 K N 0.894 121.223 120.400 -0.118 0.000 2.276 50 K HA 0.078 4.397 4.320 -0.001 0.000 0.198 50 K C 0.673 177.239 176.600 -0.058 0.000 1.052 50 K CA 0.562 56.807 56.287 -0.069 0.000 0.984 50 K CB 0.365 32.844 32.500 -0.034 0.000 0.836 50 K HN 0.783 nan 8.250 nan 0.000 0.490 51 T N -2.375 112.146 114.554 -0.054 0.000 2.888 51 T HA 0.178 4.527 4.350 -0.001 0.000 0.288 51 T C 0.721 175.397 174.700 -0.039 0.000 1.063 51 T CA -0.925 61.151 62.100 -0.040 0.000 1.010 51 T CB 2.138 70.989 68.868 -0.030 0.000 1.214 51 T HN 0.099 nan 8.240 nan 0.000 0.533 52 E N -0.058 120.123 120.200 -0.032 0.000 2.347 52 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 52 E C 1.975 178.556 176.600 -0.031 0.000 1.008 52 E CA 0.861 57.244 56.400 -0.029 0.000 0.852 52 E CB -0.416 29.265 29.700 -0.032 0.000 0.783 52 E HN 0.723 nan 8.360 nan 0.000 0.505 53 A N 1.049 123.852 122.820 -0.028 0.000 1.929 53 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 53 A C 1.912 179.483 177.584 -0.023 0.000 1.176 53 A CA 1.162 53.184 52.037 -0.024 0.000 0.628 53 A CB -0.280 18.709 19.000 -0.019 0.000 0.816 53 A HN 0.290 nan 8.150 nan 0.000 0.444 54 E N -0.644 119.540 120.200 -0.026 0.000 2.072 54 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 54 E C 2.061 178.643 176.600 -0.029 0.000 0.985 54 E CA 1.336 57.721 56.400 -0.025 0.000 0.801 54 E CB -0.235 29.440 29.700 -0.043 0.000 0.750 54 E HN 0.634 nan 8.360 nan 0.000 0.452 55 M N 0.592 120.167 119.600 -0.041 0.000 2.108 55 M HA -0.210 4.269 4.480 -0.001 0.000 0.261 55 M C 2.100 178.375 176.300 -0.041 0.000 1.066 55 M CA 1.550 56.825 55.300 -0.042 0.000 1.107 55 M CB -0.126 32.463 32.600 -0.019 0.000 1.356 55 M HN -0.050 nan 8.290 nan 0.000 0.406 56 K N -0.002 120.376 120.400 -0.037 0.000 2.097 56 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 56 K C 1.823 178.406 176.600 -0.028 0.000 1.049 56 K CA 1.410 57.674 56.287 -0.040 0.000 0.933 56 K CB -0.241 32.236 32.500 -0.038 0.000 0.717 56 K HN 0.306 nan 8.250 nan 0.000 0.442 57 A N 1.185 123.996 122.820 -0.015 0.000 2.238 57 A HA -0.005 4.314 4.320 -0.001 0.000 0.208 57 A C 1.023 178.617 177.584 0.016 0.000 1.177 57 A CA 0.097 52.134 52.037 -0.000 0.000 0.804 57 A CB 0.027 19.031 19.000 0.006 0.000 0.823 57 A HN 0.146 nan 8.150 nan 0.000 0.482 58 S N -0.155 115.555 115.700 0.017 0.000 2.474 58 S HA 0.222 4.692 4.470 -0.001 0.000 0.276 58 S C 0.957 175.585 174.600 0.048 0.000 1.227 58 S CA -0.254 57.980 58.200 0.058 0.000 1.050 58 S CB 0.791 64.041 63.200 0.082 0.000 0.939 58 S HN 0.415 nan 8.310 nan 0.000 0.490 59 E N 3.839 124.082 120.200 0.072 0.000 2.106 59 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 59 E C 1.117 177.769 176.600 0.087 0.000 0.984 59 E CA 1.592 58.029 56.400 0.061 0.000 0.806 59 E CB -0.073 29.666 29.700 0.065 0.000 0.750 59 E HN 0.763 nan 8.360 nan 0.000 0.458 60 D N -0.444 120.061 120.400 0.175 0.000 2.097 60 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 60 D C 1.826 178.213 176.300 0.145 0.000 0.989 60 D CA 0.658 54.827 54.000 0.282 0.000 0.827 60 D CB -0.325 40.801 40.800 0.543 0.000 0.966 60 D HN 0.142 nan 8.370 nan 0.000 0.456 61 L N 1.126 122.287 121.223 -0.104 0.000 2.043 61 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 61 L C 2.057 178.787 176.870 -0.234 0.000 1.075 61 L CA 1.825 56.342 54.840 -0.539 0.000 0.752 61 L CB -0.475 41.289 42.059 -0.492 0.000 0.891 61 L HN -0.070 nan 8.230 nan 0.000 0.432 62 K N -0.754 119.584 120.400 -0.103 0.000 2.097 62 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 62 K C 2.023 178.608 176.600 -0.024 0.000 1.050 62 K CA 1.291 57.541 56.287 -0.061 0.000 0.938 62 K CB -0.022 32.459 32.500 -0.030 0.000 0.718 62 K HN 0.287 nan 8.250 nan 0.000 0.442 63 K N 0.377 120.785 120.400 0.012 0.000 2.097 63 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 63 K C 2.104 178.737 176.600 0.054 0.000 1.050 63 K CA 1.076 57.391 56.287 0.046 0.000 0.938 63 K CB -0.232 32.317 32.500 0.081 0.000 0.718 63 K HN 0.129 nan 8.250 nan 0.000 0.442 64 L N 1.345 122.596 121.223 0.046 0.000 2.046 64 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 64 L C 2.187 179.080 176.870 0.039 0.000 1.077 64 L CA 1.893 56.777 54.840 0.073 0.000 0.747 64 L CB -1.038 41.058 42.059 0.062 0.000 0.896 64 L HN 0.191 nan 8.230 nan 0.000 0.432 65 G N -0.971 107.812 108.800 -0.028 0.000 2.476 65 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 65 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 65 G C 1.557 176.470 174.900 0.022 0.000 1.164 65 G CA 1.216 46.300 45.100 -0.025 0.000 0.768 65 G HN 0.337 nan 8.290 nan 0.000 0.560 66 V N 0.751 120.680 119.914 0.025 0.000 2.343 66 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 66 V C 3.163 179.295 176.094 0.063 0.000 1.051 66 V CA 2.348 64.671 62.300 0.039 0.000 1.036 66 V CB -0.871 30.972 31.823 0.033 0.000 0.654 66 V HN 0.398 nan 8.190 nan 0.000 0.451 67 T N -0.059 114.540 114.554 0.075 0.000 2.684 67 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 67 T C 1.941 176.702 174.700 0.103 0.000 1.036 67 T CA 1.762 63.918 62.100 0.094 0.000 1.148 67 T CB -0.248 68.689 68.868 0.114 0.000 0.863 67 T HN 0.274 nan 8.240 nan 0.000 0.436 68 V N 1.341 121.320 119.914 0.108 0.000 2.295 68 V HA -0.092 4.028 4.120 -0.001 0.000 0.246 68 V C 2.458 178.609 176.094 0.095 0.000 1.049 68 V CA 1.454 63.820 62.300 0.111 0.000 1.024 68 V CB -0.550 31.344 31.823 0.118 0.000 0.648 68 V HN 0.450 nan 8.190 nan 0.000 0.447 69 L N -0.645 120.647 121.223 0.114 0.000 2.217 69 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 69 L C 2.535 179.542 176.870 0.229 0.000 1.107 69 L CA 1.498 56.455 54.840 0.195 0.000 0.783 69 L CB -0.751 41.400 42.059 0.154 0.000 0.919 69 L HN 0.368 nan 8.230 nan 0.000 0.442 70 T N -0.119 114.520 114.554 0.143 0.000 2.857 70 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 70 T C 1.981 176.732 174.700 0.085 0.000 1.048 70 T CA 1.193 63.369 62.100 0.127 0.000 1.139 70 T CB -0.006 68.915 68.868 0.087 0.000 0.874 70 T HN 0.414 nan 8.240 nan 0.000 0.455 71 A N 1.156 124.010 122.820 0.057 0.000 1.929 71 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 71 A C 2.184 179.725 177.584 -0.072 0.000 1.176 71 A CA 0.965 53.009 52.037 0.012 0.000 0.628 71 A CB -0.654 18.363 19.000 0.027 0.000 0.816 71 A HN 0.400 nan 8.150 nan 0.000 0.444 72 L N 0.216 121.374 121.223 -0.107 0.000 2.056 72 L HA 0.017 4.356 4.340 -0.001 0.000 0.207 72 L C 2.364 179.007 176.870 -0.377 0.000 1.078 72 L CA 2.325 56.986 54.840 -0.297 0.000 0.749 72 L CB -1.149 40.745 42.059 -0.275 0.000 0.901 72 L HN 0.283 nan 8.230 nan 0.000 0.433 73 G N -0.970 107.707 108.800 -0.206 0.000 2.440 73 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 73 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 73 G C 1.588 176.359 174.900 -0.215 0.000 1.154 73 G CA 0.829 45.745 45.100 -0.306 0.000 0.767 73 G HN 0.644 nan 8.290 nan 0.000 0.552 74 A N 0.352 123.117 122.820 -0.092 0.000 1.969 74 A HA 0.132 4.451 4.320 -0.001 0.000 0.218 74 A C 2.371 179.900 177.584 -0.091 0.000 1.169 74 A CA 1.090 53.090 52.037 -0.062 0.000 0.635 74 A CB -0.251 18.738 19.000 -0.018 0.000 0.810 74 A HN 0.396 nan 8.150 nan 0.000 0.445 75 I N -0.656 119.834 120.570 -0.134 0.000 2.333 75 I HA -0.164 4.005 4.170 -0.001 0.000 0.246 75 I C 2.189 178.236 176.117 -0.117 0.000 1.106 75 I CA 0.794 62.035 61.300 -0.099 0.000 1.411 75 I CB -0.163 37.730 38.000 -0.178 0.000 1.082 75 I HN 0.260 nan 8.210 nan 0.000 0.420 76 L N 0.353 121.431 121.223 -0.242 0.000 2.141 76 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 76 L C 2.259 178.978 176.870 -0.251 0.000 1.094 76 L CA 1.231 55.951 54.840 -0.201 0.000 0.763 76 L CB -0.439 41.395 42.059 -0.375 0.000 0.908 76 L HN 0.147 nan 8.230 nan 0.000 0.437 77 K N -0.365 119.900 120.400 -0.226 0.000 2.365 77 K HA -0.110 4.209 4.320 -0.001 0.000 0.199 77 K C 1.873 178.341 176.600 -0.220 0.000 1.045 77 K CA 0.484 56.662 56.287 -0.182 0.000 0.962 77 K CB 0.138 32.577 32.500 -0.102 0.000 0.759 77 K HN -0.006 nan 8.250 nan 0.000 0.469 78 K N 0.993 121.264 120.400 -0.215 0.000 2.211 78 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 78 K C 0.068 176.450 176.600 -0.364 0.000 1.050 78 K CA 0.703 56.878 56.287 -0.186 0.000 0.945 78 K CB -0.034 32.422 32.500 -0.073 0.000 0.732 78 K HN 0.044 nan 8.250 nan 0.000 0.451 79 K N -0.728 119.191 120.400 -0.801 0.000 3.162 79 K HA -0.228 4.091 4.320 -0.001 0.000 0.268 79 K C 0.592 176.596 176.600 -0.993 0.000 1.062 79 K CA 0.242 55.516 56.287 -1.688 0.000 0.769 79 K CB -1.847 29.841 32.500 -1.353 0.000 1.274 79 K HN 0.449 nan 8.250 nan 0.000 0.478 80 G N -0.476 107.981 108.800 -0.571 0.000 2.279 80 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.223 80 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.223 80 G C -0.179 174.197 174.900 -0.873 0.000 1.015 80 G CA 0.229 45.044 45.100 -0.476 0.000 0.621 80 G HN 0.533 nan 8.290 nan 0.000 0.506 81 H N 1.425 120.265 119.070 -0.383 0.000 2.745 81 H HA 0.497 5.053 4.556 -0.000 0.000 0.235 81 H C 1.177 176.381 175.328 -0.205 0.000 1.815 81 H CA 0.385 56.268 56.048 -0.276 0.000 1.321 81 H CB -0.424 29.233 29.762 -0.176 0.000 1.716 81 H HN 0.751 nan 8.280 nan 0.000 0.546 82 H N -0.351 118.722 119.070 0.004 0.000 2.649 82 H HA 0.145 4.700 4.556 -0.002 0.000 0.258 82 H C 0.288 175.633 175.328 0.029 0.000 1.165 82 H CA -0.221 55.835 56.048 0.014 0.000 1.006 82 H CB 0.485 30.250 29.762 0.005 0.000 1.743 82 H HN 0.298 nan 8.280 nan 0.000 0.609 83 E N 2.300 122.616 120.200 0.194 0.000 2.086 83 E HA -0.201 4.149 4.350 -0.001 0.000 0.200 83 E C 2.389 179.060 176.600 0.118 0.000 1.012 83 E CA 1.835 58.332 56.400 0.161 0.000 0.812 83 E CB -0.284 29.466 29.700 0.084 0.000 0.743 83 E HN 0.603 nan 8.360 nan 0.000 0.453 84 A N 0.877 123.753 122.820 0.093 0.000 1.873 84 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 84 A C 2.042 179.668 177.584 0.071 0.000 1.186 84 A CA 1.592 53.670 52.037 0.069 0.000 0.616 84 A CB -0.511 18.519 19.000 0.051 0.000 0.823 84 A HN 0.151 nan 8.150 nan 0.000 0.442 85 E N -0.346 119.903 120.200 0.083 0.000 2.118 85 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 85 E C 1.761 178.399 176.600 0.065 0.000 0.992 85 E CA 0.949 57.390 56.400 0.068 0.000 0.804 85 E CB -0.329 29.410 29.700 0.066 0.000 0.741 85 E HN 0.455 nan 8.360 nan 0.000 0.458 86 L N 0.740 122.006 121.223 0.072 0.000 2.141 86 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 86 L C 1.815 178.716 176.870 0.052 0.000 1.094 86 L CA 1.524 56.392 54.840 0.046 0.000 0.763 86 L CB -0.196 41.874 42.059 0.018 0.000 0.908 86 L HN 0.005 nan 8.230 nan 0.000 0.437 87 K N -0.232 120.205 120.400 0.061 0.000 2.020 87 K HA -0.173 4.147 4.320 -0.001 0.000 0.212 87 K C -0.454 176.186 176.600 0.065 0.000 1.050 87 K CA 1.982 58.305 56.287 0.059 0.000 0.929 87 K CB -1.321 31.210 32.500 0.053 0.000 0.714 87 K HN 0.342 nan 8.250 nan 0.000 0.443 88 P HA -0.151 nan 4.420 nan 0.000 0.221 88 P C 1.480 178.846 177.300 0.110 0.000 1.150 88 P CA 1.019 64.163 63.100 0.075 0.000 0.800 88 P CB 0.029 31.771 31.700 0.070 0.000 0.787 89 L N -0.345 120.941 121.223 0.105 0.000 2.072 89 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 89 L C 2.298 179.261 176.870 0.155 0.000 1.079 89 L CA 1.942 56.848 54.840 0.110 0.000 0.752 89 L CB -0.991 41.091 42.059 0.038 0.000 0.906 89 L HN -0.055 nan 8.230 nan 0.000 0.436 90 A N -0.645 122.254 122.820 0.131 0.000 1.898 90 A HA -0.282 4.037 4.320 -0.001 0.000 0.216 90 A C 2.183 179.901 177.584 0.225 0.000 1.181 90 A CA 1.703 53.875 52.037 0.226 0.000 0.620 90 A CB -0.559 18.539 19.000 0.164 0.000 0.819 90 A HN 0.606 nan 8.150 nan 0.000 0.442 91 Q N 0.289 120.163 119.800 0.123 0.000 2.050 91 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 91 Q C 2.299 178.290 176.000 -0.016 0.000 0.980 91 Q CA 2.327 58.152 55.803 0.038 0.000 0.840 91 Q CB -0.190 28.559 28.738 0.018 0.000 0.898 91 Q HN 0.785 nan 8.270 nan 0.000 0.424 92 S N -0.883 114.847 115.700 0.049 0.000 2.406 92 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 92 S C 1.438 175.919 174.600 -0.199 0.000 1.020 92 S CA 1.172 59.304 58.200 -0.114 0.000 0.965 92 S CB -0.429 62.769 63.200 -0.003 0.000 0.798 92 S HN 0.506 nan 8.310 nan 0.000 0.488 93 H N 1.386 120.466 119.070 0.017 0.000 2.502 93 H HA 0.488 5.043 4.556 -0.002 0.000 0.283 93 H C 2.247 177.452 175.328 -0.206 0.000 1.015 93 H CA 0.718 56.832 56.048 0.109 0.000 1.298 93 H CB -0.377 29.578 29.762 0.322 0.000 1.411 93 H HN 0.592 nan 8.280 nan 0.000 0.556 94 A N -0.577 122.060 122.820 -0.305 0.000 1.956 94 A HA -0.004 4.316 4.320 -0.001 0.000 0.212 94 A C 2.074 179.134 177.584 -0.873 0.000 1.188 94 A CA 1.430 52.881 52.037 -0.977 0.000 0.675 94 A CB -0.137 18.418 19.000 -0.742 0.000 0.845 94 A HN 0.360 nan 8.150 nan 0.000 0.455 95 T N -1.182 113.083 114.554 -0.481 0.000 3.021 95 T HA 0.081 4.430 4.350 -0.001 0.000 0.245 95 T C 1.937 176.433 174.700 -0.339 0.000 1.028 95 T CA 1.162 63.043 62.100 -0.365 0.000 1.139 95 T CB 0.129 68.859 68.868 -0.230 0.000 0.884 95 T HN 0.441 nan 8.240 nan 0.000 0.457 96 K N 0.032 120.187 120.400 -0.408 0.000 2.078 96 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 96 K C 2.107 178.468 176.600 -0.398 0.000 1.043 96 K CA 0.713 56.741 56.287 -0.432 0.000 0.960 96 K CB 0.099 32.246 32.500 -0.588 0.000 0.761 96 K HN 0.272 nan 8.250 nan 0.000 0.448 97 H N 0.474 119.389 119.070 -0.259 0.000 2.465 97 H HA 0.150 4.705 4.556 -0.002 0.000 0.289 97 H C -0.017 175.171 175.328 -0.233 0.000 1.022 97 H CA 0.600 56.488 56.048 -0.266 0.000 1.340 97 H CB 0.249 29.777 29.762 -0.391 0.000 1.437 97 H HN 0.007 nan 8.280 nan 0.000 0.539 98 K N 0.532 120.792 120.400 -0.234 0.000 3.898 98 K HA -0.098 4.222 4.320 -0.001 0.000 0.282 98 K C -1.254 175.321 176.600 -0.041 0.000 1.014 98 K CA 0.141 56.245 56.287 -0.304 0.000 0.848 98 K CB -1.571 30.822 32.500 -0.179 0.000 1.469 98 K HN 0.179 nan 8.250 nan 0.000 0.446 99 I N 2.097 122.702 120.570 0.058 0.000 2.321 99 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 99 I C -1.741 174.568 176.117 0.319 0.000 0.998 99 I CA -2.803 58.622 61.300 0.208 0.000 1.227 99 I CB 0.742 38.959 38.000 0.362 0.000 1.368 99 I HN 0.073 nan 8.210 nan 0.000 0.466 100 P HA 0.236 nan 4.420 nan 0.000 0.274 100 P C 1.138 178.456 177.300 0.030 0.000 1.237 100 P CA -0.446 62.639 63.100 -0.026 0.000 0.793 100 P CB 1.469 32.953 31.700 -0.359 0.000 0.977 101 I N 0.999 121.583 120.570 0.022 0.000 2.335 101 I HA -0.222 3.948 4.170 -0.001 0.000 0.251 101 I C 2.133 178.169 176.117 -0.134 0.000 1.129 101 I CA 1.764 63.023 61.300 -0.067 0.000 1.402 101 I CB -1.318 36.612 38.000 -0.116 0.000 1.069 101 I HN 0.456 nan 8.210 nan 0.000 0.424 102 K N 0.772 121.048 120.400 -0.206 0.000 2.152 102 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 102 K C 2.040 178.320 176.600 -0.533 0.000 1.048 102 K CA 1.536 57.596 56.287 -0.377 0.000 0.933 102 K CB -0.308 31.989 32.500 -0.338 0.000 0.721 102 K HN 0.156 nan 8.250 nan 0.000 0.447 103 Y N 0.444 120.527 120.300 -0.363 0.000 2.314 103 Y HA 0.019 4.569 4.550 -0.001 0.000 0.293 103 Y C 1.797 177.667 175.900 -0.050 0.000 1.129 103 Y CA 0.536 58.531 58.100 -0.175 0.000 1.201 103 Y CB -0.372 38.159 38.460 0.118 0.000 0.999 103 Y HN -0.008 nan 8.280 nan 0.000 0.541 104 L N -0.524 120.769 121.223 0.116 0.000 2.141 104 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 104 L C 2.137 179.049 176.870 0.070 0.000 1.094 104 L CA 1.209 56.123 54.840 0.124 0.000 0.763 104 L CB -0.464 41.630 42.059 0.058 0.000 0.908 104 L HN 0.157 nan 8.230 nan 0.000 0.437 105 E N -0.063 120.104 120.200 -0.055 0.000 2.077 105 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 105 E C 2.159 178.799 176.600 0.067 0.000 0.989 105 E CA 1.189 57.569 56.400 -0.034 0.000 0.800 105 E CB -0.109 29.512 29.700 -0.133 0.000 0.746 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 0.739 120.683 119.950 -0.010 0.000 2.126 106 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 106 F C 2.285 178.090 175.800 0.007 0.000 1.096 106 F CA 0.676 58.599 58.000 -0.128 0.000 1.255 106 F CB -0.697 38.050 39.000 -0.422 0.000 0.997 106 F HN 0.041 nan 8.300 nan 0.000 0.479 107 I N -0.999 119.708 120.570 0.229 0.000 2.676 107 I HA -0.207 3.963 4.170 -0.001 0.000 0.259 107 I C 2.072 178.281 176.117 0.154 0.000 1.194 107 I CA 0.672 62.073 61.300 0.169 0.000 1.473 107 I CB -0.192 37.906 38.000 0.163 0.000 1.096 107 I HN -0.011 nan 8.210 nan 0.000 0.443 108 S N 0.385 116.182 115.700 0.163 0.000 2.383 108 S HA -0.233 4.236 4.470 -0.001 0.000 0.227 108 S C 1.830 176.526 174.600 0.161 0.000 1.026 108 S CA 1.470 59.761 58.200 0.150 0.000 0.981 108 S CB -0.217 63.068 63.200 0.142 0.000 0.818 108 S HN 0.559 nan 8.310 nan 0.000 0.472 109 E N 1.192 121.501 120.200 0.182 0.000 2.150 109 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 109 E C 2.005 178.720 176.600 0.192 0.000 0.985 109 E CA 0.906 57.423 56.400 0.195 0.000 0.814 109 E CB -0.175 29.667 29.700 0.238 0.000 0.752 109 E HN 0.486 nan 8.360 nan 0.000 0.466 110 A N 0.767 123.687 122.820 0.167 0.000 1.968 110 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 110 A C 2.073 179.739 177.584 0.136 0.000 1.169 110 A CA 0.713 52.827 52.037 0.129 0.000 0.638 110 A CB -0.363 18.672 19.000 0.059 0.000 0.812 110 A HN 0.286 nan 8.150 nan 0.000 0.446 111 I N -0.379 120.269 120.570 0.129 0.000 2.202 111 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 111 I C 2.235 178.414 176.117 0.102 0.000 1.091 111 I CA 1.218 62.590 61.300 0.121 0.000 1.368 111 I CB -0.207 37.876 38.000 0.138 0.000 1.058 111 I HN 0.277 nan 8.210 nan 0.000 0.410 112 I N -0.119 120.543 120.570 0.153 0.000 2.286 112 I HA -0.341 3.828 4.170 -0.001 0.000 0.248 112 I C 2.591 178.796 176.117 0.145 0.000 1.115 112 I CA 1.510 62.926 61.300 0.194 0.000 1.392 112 I CB -0.445 37.720 38.000 0.275 0.000 1.065 112 I HN 0.308 nan 8.210 nan 0.000 0.418 113 H N 0.227 119.351 119.070 0.091 0.000 2.353 113 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 113 H C 2.160 177.526 175.328 0.064 0.000 1.090 113 H CA 1.888 57.982 56.048 0.077 0.000 1.327 113 H CB 0.069 29.857 29.762 0.044 0.000 1.383 113 H HN 0.035 nan 8.280 nan 0.000 0.508 114 V N 0.764 120.736 119.914 0.096 0.000 2.307 114 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 114 V C 2.569 178.619 176.094 -0.074 0.000 1.045 114 V CA 1.711 64.030 62.300 0.032 0.000 1.024 114 V CB -0.515 31.345 31.823 0.060 0.000 0.651 114 V HN 0.443 nan 8.190 nan 0.000 0.449 115 L N -0.443 120.690 121.223 -0.151 0.000 2.131 115 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 115 L C 2.561 179.220 176.870 -0.351 0.000 1.092 115 L CA 2.013 56.659 54.840 -0.324 0.000 0.759 115 L CB -0.904 40.552 42.059 -1.004 0.000 0.903 115 L HN 0.466 nan 8.230 nan 0.000 0.435 116 H N 0.483 119.354 119.070 -0.332 0.000 2.357 116 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 116 H C 2.360 177.639 175.328 -0.082 0.000 1.082 116 H CA 1.818 57.869 56.048 0.005 0.000 1.342 116 H CB 0.142 29.963 29.762 0.097 0.000 1.389 116 H HN 0.272 nan 8.280 nan 0.000 0.511 117 S N -0.057 115.564 115.700 -0.131 0.000 2.414 117 S HA -0.026 4.443 4.470 -0.001 0.000 0.227 117 S C 1.966 176.426 174.600 -0.234 0.000 1.022 117 S CA 0.834 58.918 58.200 -0.193 0.000 0.958 117 S CB 0.045 63.157 63.200 -0.147 0.000 0.797 117 S HN 0.424 nan 8.310 nan 0.000 0.493 118 R N 0.379 120.698 120.500 -0.301 0.000 2.246 118 R HA 0.166 4.506 4.340 -0.001 0.000 0.199 118 R C 0.097 175.970 176.300 -0.713 0.000 0.984 118 R CA 0.614 56.397 56.100 -0.528 0.000 1.015 118 R CB 0.118 29.990 30.300 -0.714 0.000 0.930 118 R HN 0.481 nan 8.270 nan 0.000 0.475 119 H N -0.318 118.700 119.070 -0.085 0.000 2.616 119 H HA 0.173 4.729 4.556 -0.001 0.000 0.229 119 H C -2.028 173.312 175.328 0.018 0.000 1.418 119 H CA -1.687 54.340 56.048 -0.035 0.000 1.248 119 H CB 1.137 30.873 29.762 -0.043 0.000 1.822 119 H HN 0.043 nan 8.280 nan 0.000 0.522 120 P HA -0.081 nan 4.420 nan 0.000 0.219 120 P C 1.746 179.097 177.300 0.084 0.000 1.150 120 P CA 1.076 64.177 63.100 0.002 0.000 0.814 120 P CB 0.113 31.745 31.700 -0.113 0.000 0.787 121 G N -0.150 108.705 108.800 0.090 0.000 2.448 121 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 121 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 121 G C 1.356 176.347 174.900 0.151 0.000 1.135 121 G CA 0.304 45.463 45.100 0.099 0.000 0.784 121 G HN 0.236 nan 8.290 nan 0.000 0.543 122 N N -0.582 118.244 118.700 0.210 0.000 2.238 122 N HA 0.178 4.918 4.740 -0.001 0.000 0.222 122 N C -0.920 174.795 175.510 0.342 0.000 1.133 122 N CA -0.244 52.962 53.050 0.261 0.000 0.854 122 N CB 0.594 39.195 38.487 0.190 0.000 1.041 122 N HN 0.218 nan 8.380 nan 0.000 0.510 123 F N 0.504 120.516 119.950 0.104 0.000 2.566 123 F HA 0.430 4.956 4.527 -0.001 0.000 0.352 123 F C 0.809 176.672 175.800 0.104 0.000 1.534 123 F CA -0.912 57.154 58.000 0.109 0.000 1.097 123 F CB 0.118 39.198 39.000 0.134 0.000 1.488 123 F HN -0.154 nan 8.300 nan 0.000 0.562 124 G N 0.503 109.307 108.800 0.007 0.000 2.516 124 G HA2 0.378 4.338 3.960 -0.001 0.000 0.276 124 G HA3 0.378 4.338 3.960 -0.001 0.000 0.276 124 G C 1.057 175.875 174.900 -0.137 0.000 1.390 124 G CA 0.019 45.107 45.100 -0.021 0.000 1.050 124 G HN 0.502 nan 8.290 nan 0.000 0.519 125 A N -0.867 121.902 122.820 -0.085 0.000 1.930 125 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 125 A C 1.994 179.492 177.584 -0.144 0.000 1.175 125 A CA 2.181 54.151 52.037 -0.112 0.000 0.627 125 A CB -0.430 18.535 19.000 -0.059 0.000 0.815 125 A HN 0.491 nan 8.150 nan 0.000 0.443 126 D N 0.100 120.433 120.400 -0.110 0.000 2.117 126 D HA -0.011 4.629 4.640 -0.001 0.000 0.198 126 D C 2.195 178.411 176.300 -0.141 0.000 0.982 126 D CA 1.479 55.417 54.000 -0.104 0.000 0.828 126 D CB -0.401 40.359 40.800 -0.066 0.000 0.967 126 D HN 0.412 nan 8.370 nan 0.000 0.464 127 A N 0.539 123.256 122.820 -0.171 0.000 1.969 127 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 127 A C 2.111 179.444 177.584 -0.419 0.000 1.169 127 A CA 1.541 53.464 52.037 -0.190 0.000 0.635 127 A CB -0.567 18.367 19.000 -0.110 0.000 0.810 127 A HN 0.236 nan 8.150 nan 0.000 0.445 128 Q N -0.617 118.759 119.800 -0.706 0.000 2.123 128 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 128 Q C 2.036 177.876 176.000 -0.266 0.000 0.966 128 Q CA 1.379 56.715 55.803 -0.778 0.000 0.845 128 Q CB -0.471 27.860 28.738 -0.679 0.000 0.907 128 Q HN 0.563 nan 8.270 nan 0.000 0.439 129 G N 0.314 108.993 108.800 -0.202 0.000 2.418 129 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 129 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 129 G C 1.431 176.264 174.900 -0.113 0.000 1.158 129 G CA 0.843 45.870 45.100 -0.120 0.000 0.771 129 G HN 0.484 nan 8.290 nan 0.000 0.545 130 A N 0.254 122.997 122.820 -0.128 0.000 1.898 130 A HA 0.035 4.354 4.320 -0.001 0.000 0.216 130 A C 2.315 179.830 177.584 -0.114 0.000 1.181 130 A CA 2.214 54.165 52.037 -0.142 0.000 0.620 130 A CB -0.361 18.564 19.000 -0.123 0.000 0.819 130 A HN 0.398 nan 8.150 nan 0.000 0.442 131 M N 0.622 120.212 119.600 -0.018 0.000 2.117 131 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 131 M C 1.699 178.032 176.300 0.055 0.000 1.065 131 M CA 2.250 57.601 55.300 0.085 0.000 1.114 131 M CB -0.803 31.993 32.600 0.326 0.000 1.361 131 M HN 0.510 nan 8.290 nan 0.000 0.408 132 N N 0.065 118.789 118.700 0.040 0.000 2.069 132 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 132 N C 1.732 177.238 175.510 -0.007 0.000 1.031 132 N CA 2.003 55.075 53.050 0.036 0.000 0.852 132 N CB -0.253 38.245 38.487 0.019 0.000 1.018 132 N HN 0.471 nan 8.380 nan 0.000 0.423 133 K N -0.430 119.932 120.400 -0.063 0.000 2.074 133 K HA -0.119 4.201 4.320 -0.001 0.000 0.209 133 K C 1.869 178.407 176.600 -0.103 0.000 1.048 133 K CA 1.442 57.671 56.287 -0.097 0.000 0.926 133 K CB -0.337 32.064 32.500 -0.165 0.000 0.713 133 K HN 0.315 nan 8.250 nan 0.000 0.444 134 A N 0.693 123.423 122.820 -0.150 0.000 1.933 134 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 134 A C 2.025 179.646 177.584 0.063 0.000 1.175 134 A CA 1.227 53.199 52.037 -0.107 0.000 0.628 134 A CB -0.449 18.471 19.000 -0.133 0.000 0.814 134 A HN 0.292 nan 8.150 nan 0.000 0.444 135 L N -0.887 120.373 121.223 0.062 0.000 2.179 135 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 135 L C 2.454 179.415 176.870 0.151 0.000 1.096 135 L CA 1.024 55.948 54.840 0.140 0.000 0.779 135 L CB -0.489 41.640 42.059 0.116 0.000 0.922 135 L HN 0.443 nan 8.230 nan 0.000 0.443 136 E N 0.190 120.431 120.200 0.068 0.000 2.106 136 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 136 E C 2.097 178.714 176.600 0.029 0.000 0.984 136 E CA 0.991 57.410 56.400 0.031 0.000 0.806 136 E CB -0.101 29.601 29.700 0.003 0.000 0.750 136 E HN 0.269 nan 8.360 nan 0.000 0.458 137 L N 0.782 122.042 121.223 0.063 0.000 2.017 137 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 137 L C 2.169 179.110 176.870 0.119 0.000 1.073 137 L CA 1.527 56.424 54.840 0.095 0.000 0.745 137 L CB -0.637 41.512 42.059 0.149 0.000 0.894 137 L HN 0.054 nan 8.230 nan 0.000 0.432 138 F N 0.715 120.667 119.950 0.003 0.000 2.091 138 F HA -0.257 4.271 4.527 0.000 0.000 0.299 138 F C 2.568 178.289 175.800 -0.132 0.000 1.103 138 F CA 2.020 59.954 58.000 -0.111 0.000 1.228 138 F CB -0.423 38.508 39.000 -0.116 0.000 0.984 138 F HN 0.042 nan 8.300 nan 0.000 0.477 139 R N 0.232 120.548 120.500 -0.308 0.000 2.096 139 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 139 R C 2.409 178.499 176.300 -0.351 0.000 1.127 139 R CA 1.640 57.474 56.100 -0.444 0.000 0.968 139 R CB -0.446 29.737 30.300 -0.195 0.000 0.861 139 R HN 0.332 nan 8.270 nan 0.000 0.440 140 K N 0.795 121.080 120.400 -0.192 0.000 2.057 140 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 140 K C 1.133 177.646 176.600 -0.145 0.000 1.049 140 K CA 2.003 58.208 56.287 -0.136 0.000 0.931 140 K CB 0.060 32.522 32.500 -0.063 0.000 0.714 140 K HN -0.005 nan 8.250 nan 0.000 0.440 141 D N 0.651 120.969 120.400 -0.137 0.000 2.149 141 D HA -0.085 4.555 4.640 -0.001 0.000 0.201 141 D C 1.865 178.037 176.300 -0.214 0.000 0.972 141 D CA 0.775 54.716 54.000 -0.099 0.000 0.835 141 D CB 0.046 40.871 40.800 0.042 0.000 0.966 141 D HN 0.207 nan 8.370 nan 0.000 0.476 142 I N 0.841 121.151 120.570 -0.432 0.000 2.315 142 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 142 I C 2.268 178.072 176.117 -0.521 0.000 1.117 142 I CA 0.700 61.683 61.300 -0.528 0.000 1.404 142 I CB -0.588 36.901 38.000 -0.852 0.000 1.071 142 I HN -0.074 nan 8.210 nan 0.000 0.419 143 A N 0.898 123.444 122.820 -0.458 0.000 1.972 143 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 143 A C 2.542 180.064 177.584 -0.104 0.000 1.169 143 A CA 1.814 53.668 52.037 -0.306 0.000 0.635 143 A CB -0.557 18.314 19.000 -0.215 0.000 0.810 143 A HN 0.435 nan 8.150 nan 0.000 0.446 144 A N -0.414 122.349 122.820 -0.096 0.000 1.929 144 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 144 A C 2.037 179.631 177.584 0.015 0.000 1.176 144 A CA 1.948 53.968 52.037 -0.028 0.000 0.628 144 A CB -0.302 18.680 19.000 -0.030 0.000 0.816 144 A HN 0.398 nan 8.150 nan 0.000 0.444 145 K N -0.931 119.474 120.400 0.008 0.000 2.097 145 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 145 K C 1.729 178.441 176.600 0.187 0.000 1.050 145 K CA 1.176 57.505 56.287 0.070 0.000 0.938 145 K CB -0.539 31.991 32.500 0.051 0.000 0.718 145 K HN 0.504 nan 8.250 nan 0.000 0.442 146 Y N 1.448 121.759 120.300 0.018 0.000 2.128 146 Y HA -0.219 4.329 4.550 -0.003 0.000 0.284 146 Y C 2.208 178.144 175.900 0.061 0.000 1.154 146 Y CA 1.073 59.223 58.100 0.083 0.000 1.149 146 Y CB -0.614 37.909 38.460 0.105 0.000 0.976 146 Y HN 0.085 nan 8.280 nan 0.000 0.505 147 K N 0.547 121.055 120.400 0.181 0.000 2.026 147 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 147 K C 1.823 178.462 176.600 0.066 0.000 1.048 147 K CA 1.914 58.252 56.287 0.086 0.000 0.929 147 K CB -0.095 32.432 32.500 0.044 0.000 0.713 147 K HN 0.389 nan 8.250 nan 0.000 0.439 148 E N 0.464 120.703 120.200 0.066 0.000 2.110 148 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 148 E C 1.935 178.563 176.600 0.048 0.000 0.988 148 E CA 1.070 57.498 56.400 0.047 0.000 0.804 148 E CB -0.061 29.666 29.700 0.043 0.000 0.745 148 E HN 0.332 nan 8.360 nan 0.000 0.458 149 L N -0.486 120.778 121.223 0.068 0.000 2.478 149 L HA 0.075 4.414 4.340 -0.001 0.000 0.223 149 L C 1.408 178.299 176.870 0.036 0.000 1.140 149 L CA 0.555 55.423 54.840 0.046 0.000 0.842 149 L CB 0.007 42.096 42.059 0.050 0.000 0.953 149 L HN 0.353 nan 8.230 nan 0.000 0.452 150 G N -1.281 107.551 108.800 0.054 0.000 2.138 150 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.193 150 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.193 150 G C 0.277 175.226 174.900 0.082 0.000 0.998 150 G CA 0.223 45.350 45.100 0.044 0.000 0.668 150 G HN 0.308 nan 8.290 nan 0.000 0.516 151 Y N 0.095 120.338 120.300 -0.094 0.000 2.673 151 Y HA 0.456 5.007 4.550 0.002 0.000 0.278 151 Y C 1.174 177.012 175.900 -0.103 0.000 1.127 151 Y CA 1.132 59.136 58.100 -0.159 0.000 1.261 151 Y CB 0.210 38.462 38.460 -0.347 0.000 1.412 151 Y HN 0.300 nan 8.280 nan 0.000 0.496 152 Q N 1.925 121.677 119.800 -0.080 0.000 2.452 152 Q HA 0.028 4.367 4.340 -0.001 0.000 0.247 152 Q C -0.511 175.198 176.000 -0.485 0.000 1.278 152 Q CA 1.266 56.978 55.803 -0.152 0.000 0.829 152 Q CB -1.100 27.598 28.738 -0.067 0.000 0.925 152 Q HN 0.804 nan 8.270 nan 0.000 0.303 153 G N 0.000 108.410 108.800 -0.650 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.712 45.100 -0.646 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925