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 1cik_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKA 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 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 1 V N 1.730 121.634 119.914 -0.016 0.000 2.623 1 V HA 0.567 4.687 4.120 -0.001 0.000 0.304 1 V C -0.883 175.188 176.094 -0.038 0.000 1.054 1 V CA -0.616 61.685 62.300 0.002 0.000 0.882 1 V CB 1.894 33.725 31.823 0.013 0.000 1.002 1 V HN 0.700 nan 8.190 nan 0.000 0.424 2 L N 3.481 124.666 121.223 -0.064 0.000 2.399 2 L HA 0.573 4.912 4.340 -0.001 0.000 0.266 2 L C 0.947 177.763 176.870 -0.089 0.000 1.114 2 L CA 0.626 55.311 54.840 -0.259 0.000 0.804 2 L CB 1.782 43.314 42.059 -0.877 0.000 1.146 2 L HN 0.924 nan 8.230 nan 0.000 0.451 3 S N 0.365 116.003 115.700 -0.105 0.000 2.614 3 S HA 0.138 4.608 4.470 -0.001 0.000 0.265 3 S C 0.966 175.623 174.600 0.095 0.000 1.303 3 S CA -0.270 57.935 58.200 0.009 0.000 1.000 3 S CB 0.900 64.090 63.200 -0.017 0.000 0.935 3 S HN 0.631 nan 8.310 nan 0.000 0.551 4 E N 1.632 121.927 120.200 0.159 0.000 2.118 4 E HA -0.035 4.315 4.350 -0.001 0.000 0.195 4 E C 1.982 178.671 176.600 0.149 0.000 0.992 4 E CA 1.930 58.458 56.400 0.213 0.000 0.804 4 E CB -1.120 28.662 29.700 0.137 0.000 0.741 4 E HN 0.856 nan 8.360 nan 0.000 0.458 5 G N -0.033 108.807 108.800 0.066 0.000 2.422 5 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 5 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 5 G C 1.401 176.307 174.900 0.010 0.000 1.140 5 G CA 0.691 45.812 45.100 0.035 0.000 0.775 5 G HN 0.334 nan 8.290 nan 0.000 0.545 6 E N -0.266 119.904 120.200 -0.050 0.000 2.051 6 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 6 E C 2.187 178.715 176.600 -0.120 0.000 0.991 6 E CA 0.883 57.196 56.400 -0.146 0.000 0.799 6 E CB -0.211 29.319 29.700 -0.284 0.000 0.748 6 E HN 0.702 nan 8.360 nan 0.000 0.449 7 W N 1.295 122.602 121.300 0.012 0.000 2.363 7 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 7 W C 2.527 179.067 176.519 0.034 0.000 1.212 7 W CA 0.295 57.650 57.345 0.017 0.000 1.260 7 W CB 0.025 29.492 29.460 0.012 0.000 1.131 7 W HN 0.068 nan 8.180 nan 0.000 0.530 8 Q N 0.288 120.236 119.800 0.246 0.000 2.124 8 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 8 Q C 2.199 178.297 176.000 0.164 0.000 0.977 8 Q CA 1.296 57.204 55.803 0.175 0.000 0.850 8 Q CB -0.949 27.851 28.738 0.104 0.000 0.901 8 Q HN 0.460 nan 8.270 nan 0.000 0.429 9 L N -0.336 120.957 121.223 0.116 0.000 2.093 9 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 9 L C 2.425 179.410 176.870 0.192 0.000 1.085 9 L CA 0.665 55.576 54.840 0.120 0.000 0.755 9 L CB -0.527 41.558 42.059 0.042 0.000 0.904 9 L HN 0.016 nan 8.230 nan 0.000 0.435 10 V N 0.188 120.209 119.914 0.177 0.000 2.261 10 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 10 V C 2.303 178.559 176.094 0.271 0.000 1.047 10 V CA 1.717 64.148 62.300 0.218 0.000 1.015 10 V CB -0.351 31.584 31.823 0.187 0.000 0.642 10 V HN 0.347 nan 8.190 nan 0.000 0.446 11 L N -0.758 120.627 121.223 0.270 0.000 2.291 11 L HA -0.122 4.217 4.340 -0.001 0.000 0.214 11 L C 2.485 179.502 176.870 0.245 0.000 1.120 11 L CA 1.266 56.258 54.840 0.253 0.000 0.799 11 L CB -0.718 41.459 42.059 0.195 0.000 0.925 11 L HN 0.456 nan 8.230 nan 0.000 0.446 12 H N -0.400 118.753 119.070 0.137 0.000 2.326 12 H HA -0.161 4.395 4.556 -0.001 0.000 0.301 12 H C 2.154 177.519 175.328 0.063 0.000 1.081 12 H CA 1.942 58.043 56.048 0.090 0.000 1.334 12 H CB 0.005 29.814 29.762 0.077 0.000 1.385 12 H HN 0.040 nan 8.280 nan 0.000 0.504 13 V N 0.328 120.303 119.914 0.100 0.000 2.548 13 V HA -0.160 3.959 4.120 -0.001 0.000 0.249 13 V C 2.103 178.118 176.094 -0.131 0.000 1.055 13 V CA 1.701 63.965 62.300 -0.061 0.000 1.065 13 V CB -0.569 31.336 31.823 0.136 0.000 0.681 13 V HN 0.703 nan 8.190 nan 0.000 0.462 14 W N 0.444 121.662 121.300 -0.137 0.000 2.374 14 W HA -0.160 4.500 4.660 -0.001 0.000 0.288 14 W C 2.265 178.666 176.519 -0.196 0.000 1.218 14 W CA 1.549 58.796 57.345 -0.163 0.000 1.245 14 W CB -0.229 29.191 29.460 -0.068 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.545 15 A N 0.877 123.658 122.820 -0.064 0.000 1.972 15 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 15 A C 1.980 179.400 177.584 -0.274 0.000 1.169 15 A CA 1.639 53.593 52.037 -0.139 0.000 0.635 15 A CB -0.567 18.381 19.000 -0.086 0.000 0.810 15 A HN 0.092 nan 8.150 nan 0.000 0.446 16 K N -0.243 119.932 120.400 -0.376 0.000 2.062 16 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 16 K C 1.976 178.287 176.600 -0.481 0.000 1.051 16 K CA 1.196 57.249 56.287 -0.390 0.000 0.941 16 K CB -1.110 31.080 32.500 -0.517 0.000 0.719 16 K HN 0.341 nan 8.250 nan 0.000 0.440 17 V N 2.225 121.652 119.914 -0.812 0.000 2.324 17 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 17 V C 2.026 177.605 176.094 -0.859 0.000 1.060 17 V CA 1.827 63.396 62.300 -1.219 0.000 1.042 17 V CB -0.513 30.385 31.823 -1.542 0.000 0.650 17 V HN 0.398 nan 8.190 nan 0.000 0.450 18 E N -0.102 119.689 120.200 -0.682 0.000 2.409 18 E HA -0.098 4.252 4.350 -0.001 0.000 0.198 18 E C 2.138 178.609 176.600 -0.215 0.000 1.024 18 E CA 0.802 56.965 56.400 -0.395 0.000 0.861 18 E CB -0.212 29.328 29.700 -0.266 0.000 0.788 18 E HN 0.643 nan 8.360 nan 0.000 0.521 19 A N 1.270 123.977 122.820 -0.189 0.000 2.066 19 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 19 A C 0.989 178.548 177.584 -0.042 0.000 1.157 19 A CA 1.003 52.988 52.037 -0.086 0.000 0.670 19 A CB 0.296 19.265 19.000 -0.052 0.000 0.804 19 A HN 0.097 nan 8.150 nan 0.000 0.453 20 D N -1.356 119.028 120.400 -0.026 0.000 2.714 20 D HA 0.302 4.942 4.640 -0.001 0.000 0.264 20 D C 0.655 176.998 176.300 0.072 0.000 1.231 20 D CA -0.230 53.797 54.000 0.045 0.000 0.802 20 D CB 0.309 41.163 40.800 0.090 0.000 1.319 20 D HN -0.120 nan 8.370 nan 0.000 0.528 21 V N 1.378 121.270 119.914 -0.037 0.000 2.343 21 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 21 V C 2.555 178.644 176.094 -0.008 0.000 1.051 21 V CA 2.167 64.426 62.300 -0.068 0.000 1.036 21 V CB -0.663 31.114 31.823 -0.077 0.000 0.654 21 V HN 0.543 nan 8.190 nan 0.000 0.451 22 A N 0.628 123.446 122.820 -0.004 0.000 1.898 22 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 22 A C 2.435 180.007 177.584 -0.019 0.000 1.181 22 A CA 1.843 53.874 52.037 -0.010 0.000 0.620 22 A CB -1.236 17.758 19.000 -0.009 0.000 0.819 22 A HN 0.511 nan 8.150 nan 0.000 0.442 23 G N -1.195 107.591 108.800 -0.022 0.000 2.418 23 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 23 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 23 G C 1.388 176.213 174.900 -0.125 0.000 1.158 23 G CA 1.339 46.389 45.100 -0.083 0.000 0.771 23 G HN 0.689 nan 8.290 nan 0.000 0.545 24 H N 0.066 119.073 119.070 -0.106 0.000 2.357 24 H HA 0.051 4.607 4.556 -0.001 0.000 0.301 24 H C 2.829 178.093 175.328 -0.107 0.000 1.082 24 H CA 1.314 57.292 56.048 -0.116 0.000 1.342 24 H CB -0.288 29.372 29.762 -0.169 0.000 1.389 24 H HN 0.353 nan 8.280 nan 0.000 0.511 25 G N -0.061 108.750 108.800 0.018 0.000 2.418 25 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.217 25 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.217 25 G C 1.589 176.443 174.900 -0.078 0.000 1.158 25 G CA 0.844 45.925 45.100 -0.032 0.000 0.771 25 G HN 0.422 nan 8.290 nan 0.000 0.545 26 Q N -0.001 119.750 119.800 -0.081 0.000 2.046 26 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 26 Q C 2.068 177.995 176.000 -0.121 0.000 0.975 26 Q CA 1.674 57.412 55.803 -0.108 0.000 0.836 26 Q CB -0.101 28.583 28.738 -0.090 0.000 0.896 26 Q HN 0.324 nan 8.270 nan 0.000 0.428 27 D N 0.311 120.645 120.400 -0.110 0.000 2.123 27 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 27 D C 1.831 178.075 176.300 -0.092 0.000 0.992 27 D CA 1.163 55.101 54.000 -0.102 0.000 0.833 27 D CB -0.145 40.584 40.800 -0.118 0.000 0.954 27 D HN 0.348 nan 8.370 nan 0.000 0.455 28 I N 0.201 120.721 120.570 -0.083 0.000 2.202 28 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 28 I C 2.347 178.350 176.117 -0.190 0.000 1.091 28 I CA 0.644 61.896 61.300 -0.080 0.000 1.368 28 I CB -0.050 37.932 38.000 -0.030 0.000 1.058 28 I HN -0.017 nan 8.210 nan 0.000 0.410 29 L N 0.145 121.199 121.223 -0.283 0.000 2.093 29 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 29 L C 2.484 178.966 176.870 -0.648 0.000 1.085 29 L CA 1.322 55.804 54.840 -0.596 0.000 0.755 29 L CB -0.363 41.341 42.059 -0.591 0.000 0.904 29 L HN 0.223 nan 8.230 nan 0.000 0.435 30 I N -0.413 119.970 120.570 -0.311 0.000 2.226 30 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 30 I C 2.784 178.819 176.117 -0.137 0.000 1.100 30 I CA 0.882 62.089 61.300 -0.155 0.000 1.374 30 I CB -0.232 37.711 38.000 -0.095 0.000 1.057 30 I HN 0.219 nan 8.210 nan 0.000 0.413 31 R N 1.410 121.820 120.500 -0.149 0.000 2.091 31 R HA -0.211 4.128 4.340 -0.001 0.000 0.238 31 R C 2.146 178.370 176.300 -0.128 0.000 1.136 31 R CA 1.678 57.694 56.100 -0.140 0.000 0.959 31 R CB -0.847 29.381 30.300 -0.120 0.000 0.856 31 R HN 0.271 nan 8.270 nan 0.000 0.437 32 L N -0.391 120.733 121.223 -0.165 0.000 1.994 32 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 32 L C 1.836 178.722 176.870 0.027 0.000 1.071 32 L CA 1.846 56.634 54.840 -0.087 0.000 0.745 32 L CB -0.695 41.233 42.059 -0.219 0.000 0.892 32 L HN 0.151 nan 8.230 nan 0.000 0.431 33 F N 0.160 120.084 119.950 -0.042 0.000 2.234 33 F HA -0.081 4.446 4.527 -0.001 0.000 0.299 33 F C 2.401 178.153 175.800 -0.079 0.000 1.087 33 F CA 1.025 58.990 58.000 -0.057 0.000 1.340 33 F CB -0.955 37.989 39.000 -0.094 0.000 1.031 33 F HN 0.137 nan 8.300 nan 0.000 0.500 34 K N -0.644 119.797 120.400 0.068 0.000 2.116 34 K HA -0.029 4.290 4.320 -0.001 0.000 0.203 34 K C 2.279 178.810 176.600 -0.116 0.000 1.052 34 K CA 1.150 57.420 56.287 -0.028 0.000 0.952 34 K CB -0.229 32.237 32.500 -0.057 0.000 0.729 34 K HN 0.023 nan 8.250 nan 0.000 0.446 35 S N -0.263 115.324 115.700 -0.189 0.000 2.387 35 S HA -0.029 4.440 4.470 -0.001 0.000 0.226 35 S C 0.337 174.515 174.600 -0.703 0.000 1.026 35 S CA 0.705 58.645 58.200 -0.432 0.000 0.972 35 S CB 0.049 62.985 63.200 -0.439 0.000 0.814 35 S HN 0.314 nan 8.310 nan 0.000 0.477 36 H N -0.596 118.365 119.070 -0.181 0.000 2.490 36 H HA 0.235 4.791 4.556 -0.001 0.000 0.230 36 H C -2.467 172.813 175.328 -0.079 0.000 1.417 36 H CA -1.436 54.468 56.048 -0.241 0.000 1.449 36 H CB 0.886 30.333 29.762 -0.525 0.000 1.649 36 H HN 0.163 nan 8.280 nan 0.000 0.519 37 P HA -0.206 nan 4.420 nan 0.000 0.219 37 P C 1.801 179.131 177.300 0.050 0.000 1.146 37 P CA 1.138 64.260 63.100 0.037 0.000 0.808 37 P CB 0.395 32.095 31.700 -0.000 0.000 0.779 38 E N -0.028 120.206 120.200 0.057 0.000 2.204 38 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 38 E C 1.447 178.086 176.600 0.065 0.000 0.990 38 E CA 2.114 58.566 56.400 0.086 0.000 0.821 38 E CB -1.705 28.084 29.700 0.148 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.480 114.065 114.554 -0.015 0.000 2.915 39 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 39 T C 1.952 176.850 174.700 0.331 0.000 1.071 39 T CA 0.794 62.917 62.100 0.039 0.000 1.132 39 T CB -0.318 68.616 68.868 0.109 0.000 0.878 39 T HN 0.083 nan 8.240 nan 0.000 0.479 40 L N 1.798 123.115 121.223 0.158 0.000 2.079 40 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 40 L C 2.390 179.323 176.870 0.104 0.000 1.081 40 L CA 1.634 56.407 54.840 -0.111 0.000 0.752 40 L CB -0.904 40.934 42.059 -0.369 0.000 0.896 40 L HN 0.339 nan 8.230 nan 0.000 0.433 41 E N -0.816 119.455 120.200 0.117 0.000 2.331 41 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 41 E C 1.629 178.313 176.600 0.140 0.000 1.008 41 E CA 0.601 57.072 56.400 0.118 0.000 0.843 41 E CB -0.015 29.756 29.700 0.119 0.000 0.761 41 E HN 0.424 nan 8.360 nan 0.000 0.507 42 K N 0.086 120.601 120.400 0.192 0.000 2.432 42 K HA 0.008 4.327 4.320 -0.001 0.000 0.196 42 K C -0.063 176.457 176.600 -0.134 0.000 1.038 42 K CA 0.419 56.727 56.287 0.035 0.000 0.986 42 K CB 0.165 32.680 32.500 0.024 0.000 0.782 42 K HN 0.051 nan 8.250 nan 0.000 0.485 43 F N 1.339 121.314 119.950 0.042 0.000 2.311 43 F HA 0.173 4.699 4.527 -0.001 0.000 0.371 43 F C 0.987 176.723 175.800 -0.107 0.000 1.083 43 F CA -0.928 57.053 58.000 -0.032 0.000 1.113 43 F CB 1.149 40.197 39.000 0.081 0.000 1.349 43 F HN -0.180 nan 8.300 nan 0.000 0.470 44 D N 1.090 121.489 120.400 -0.002 0.000 2.158 44 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 44 D C 2.299 178.553 176.300 -0.078 0.000 0.995 44 D CA 1.217 55.200 54.000 -0.029 0.000 0.846 44 D CB -0.010 40.760 40.800 -0.050 0.000 0.941 44 D HN 0.463 nan 8.370 nan 0.000 0.456 45 R N -0.835 119.522 120.500 -0.238 0.000 2.127 45 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 45 R C 1.028 177.073 176.300 -0.425 0.000 1.134 45 R CA 1.097 56.914 56.100 -0.472 0.000 0.975 45 R CB -0.004 29.744 30.300 -0.920 0.000 0.865 45 R HN 0.158 nan 8.270 nan 0.000 0.447 46 F N -1.124 118.890 119.950 0.107 0.000 2.767 46 F HA 0.254 4.780 4.527 -0.001 0.000 0.323 46 F C 1.557 177.255 175.800 -0.171 0.000 1.091 46 F CA -0.393 57.571 58.000 -0.061 0.000 1.192 46 F CB 0.068 38.913 39.000 -0.259 0.000 1.056 46 F HN -0.149 nan 8.300 nan 0.000 0.571 47 K N 0.860 121.322 120.400 0.102 0.000 2.360 47 K HA -0.184 4.135 4.320 -0.001 0.000 0.201 47 K C 2.022 178.636 176.600 0.023 0.000 1.046 47 K CA 1.610 57.914 56.287 0.028 0.000 0.945 47 K CB -0.224 32.313 32.500 0.063 0.000 0.750 47 K HN 0.430 nan 8.250 nan 0.000 0.464 48 H N -0.207 118.863 119.070 -0.000 0.000 2.535 48 H HA 0.048 4.603 4.556 -0.001 0.000 0.273 48 H C 0.255 175.583 175.328 0.001 0.000 0.983 48 H CA -0.107 55.942 56.048 0.001 0.000 1.238 48 H CB -0.453 29.313 29.762 0.006 0.000 1.412 48 H HN 0.076 nan 8.280 nan 0.000 0.562 49 L N 2.183 123.097 121.223 -0.514 0.000 2.418 49 L HA 0.080 4.419 4.340 -0.001 0.000 0.274 49 L C 1.233 178.000 176.870 -0.172 0.000 1.135 49 L CA 0.057 54.677 54.840 -0.367 0.000 0.870 49 L CB 0.953 42.796 42.059 -0.360 0.000 1.154 49 L HN 0.122 nan 8.230 nan 0.000 0.462 50 K N 0.998 121.337 120.400 -0.101 0.000 2.276 50 K HA 0.089 4.408 4.320 -0.001 0.000 0.198 50 K C 0.600 177.170 176.600 -0.049 0.000 1.052 50 K CA 0.592 56.845 56.287 -0.057 0.000 0.984 50 K CB 0.560 33.044 32.500 -0.027 0.000 0.836 50 K HN 0.796 nan 8.250 nan 0.000 0.490 51 T N -2.721 111.803 114.554 -0.049 0.000 2.901 51 T HA 0.195 4.544 4.350 -0.001 0.000 0.293 51 T C 0.730 175.407 174.700 -0.038 0.000 1.084 51 T CA -0.888 61.190 62.100 -0.037 0.000 1.008 51 T CB 2.343 71.195 68.868 -0.027 0.000 1.170 51 T HN 0.073 nan 8.240 nan 0.000 0.509 52 E N 0.549 120.730 120.200 -0.031 0.000 2.110 52 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 52 E C 2.200 178.780 176.600 -0.033 0.000 0.988 52 E CA 1.370 57.751 56.400 -0.031 0.000 0.804 52 E CB -0.524 29.158 29.700 -0.031 0.000 0.745 52 E HN 0.762 nan 8.360 nan 0.000 0.458 53 A N 1.072 123.875 122.820 -0.029 0.000 1.902 53 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 53 A C 1.955 179.523 177.584 -0.026 0.000 1.181 53 A CA 1.716 53.737 52.037 -0.026 0.000 0.623 53 A CB -0.528 18.460 19.000 -0.020 0.000 0.818 53 A HN 0.353 nan 8.150 nan 0.000 0.443 54 E N -0.730 119.452 120.200 -0.030 0.000 2.110 54 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 54 E C 2.092 178.665 176.600 -0.045 0.000 0.988 54 E CA 1.409 57.790 56.400 -0.032 0.000 0.804 54 E CB -0.258 29.416 29.700 -0.045 0.000 0.745 54 E HN 0.685 nan 8.360 nan 0.000 0.458 55 M N 0.403 119.969 119.600 -0.057 0.000 2.132 55 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 55 M C 2.083 178.347 176.300 -0.060 0.000 1.065 55 M CA 1.471 56.731 55.300 -0.067 0.000 1.122 55 M CB -0.167 32.406 32.600 -0.045 0.000 1.365 55 M HN -0.107 nan 8.290 nan 0.000 0.411 56 K N 0.365 120.737 120.400 -0.047 0.000 2.209 56 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 56 K C 1.732 178.312 176.600 -0.032 0.000 1.048 56 K CA 1.294 57.554 56.287 -0.045 0.000 0.940 56 K CB -0.148 32.328 32.500 -0.041 0.000 0.729 56 K HN 0.303 nan 8.250 nan 0.000 0.451 57 A N 0.504 123.311 122.820 -0.021 0.000 2.275 57 A HA 0.055 4.374 4.320 -0.001 0.000 0.212 57 A C 0.785 178.374 177.584 0.009 0.000 1.201 57 A CA -0.105 51.929 52.037 -0.006 0.000 0.843 57 A CB 0.211 19.212 19.000 0.001 0.000 0.873 57 A HN 0.128 nan 8.150 nan 0.000 0.492 58 S N 0.070 115.772 115.700 0.003 0.000 2.448 58 S HA 0.222 4.691 4.470 -0.001 0.000 0.279 58 S C 0.926 175.547 174.600 0.036 0.000 1.195 58 S CA -0.278 57.943 58.200 0.035 0.000 1.051 58 S CB 0.699 63.917 63.200 0.031 0.000 0.948 58 S HN 0.370 nan 8.310 nan 0.000 0.493 59 E N 3.832 124.068 120.200 0.060 0.000 2.106 59 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 59 E C 1.253 177.910 176.600 0.095 0.000 0.984 59 E CA 1.354 57.790 56.400 0.060 0.000 0.806 59 E CB -0.148 29.588 29.700 0.059 0.000 0.750 59 E HN 0.839 nan 8.360 nan 0.000 0.458 60 D N -0.966 119.524 120.400 0.150 0.000 2.117 60 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 60 D C 1.745 178.214 176.300 0.281 0.000 0.987 60 D CA 0.646 54.797 54.000 0.253 0.000 0.829 60 D CB -0.074 40.943 40.800 0.362 0.000 0.961 60 D HN 0.155 nan 8.370 nan 0.000 0.460 61 L N 1.009 122.285 121.223 0.087 0.000 2.056 61 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 61 L C 2.014 178.830 176.870 -0.091 0.000 1.078 61 L CA 1.779 56.442 54.840 -0.296 0.000 0.749 61 L CB -0.618 41.150 42.059 -0.485 0.000 0.901 61 L HN -0.069 nan 8.230 nan 0.000 0.433 62 K N -0.323 120.061 120.400 -0.027 0.000 2.057 62 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 62 K C 2.074 178.694 176.600 0.034 0.000 1.049 62 K CA 1.674 57.954 56.287 -0.012 0.000 0.931 62 K CB -0.030 32.466 32.500 -0.006 0.000 0.714 62 K HN 0.317 nan 8.250 nan 0.000 0.440 63 K N -0.530 119.922 120.400 0.086 0.000 2.057 63 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 63 K C 2.225 178.917 176.600 0.153 0.000 1.049 63 K CA 1.819 58.174 56.287 0.114 0.000 0.931 63 K CB -0.369 32.217 32.500 0.142 0.000 0.714 63 K HN 0.283 nan 8.250 nan 0.000 0.440 64 H N 0.180 119.323 119.070 0.123 0.000 2.389 64 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 64 H C 2.025 177.406 175.328 0.088 0.000 1.081 64 H CA 1.776 57.921 56.048 0.162 0.000 1.345 64 H CB -0.489 29.455 29.762 0.303 0.000 1.393 64 H HN 0.249 nan 8.280 nan 0.000 0.520 65 G N -0.221 108.563 108.800 -0.027 0.000 2.440 65 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 65 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 65 G C 1.833 176.692 174.900 -0.068 0.000 1.154 65 G CA 1.206 46.253 45.100 -0.088 0.000 0.767 65 G HN 0.386 nan 8.290 nan 0.000 0.552 66 V N 0.725 120.622 119.914 -0.028 0.000 2.358 66 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 66 V C 3.136 179.225 176.094 -0.009 0.000 1.047 66 V CA 2.301 64.596 62.300 -0.008 0.000 1.035 66 V CB -0.811 31.020 31.823 0.013 0.000 0.658 66 V HN 0.381 nan 8.190 nan 0.000 0.452 67 T N -0.002 114.534 114.554 -0.029 0.000 2.708 67 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 67 T C 1.961 176.630 174.700 -0.052 0.000 1.037 67 T CA 1.705 63.792 62.100 -0.022 0.000 1.146 67 T CB -0.208 68.660 68.868 0.000 0.000 0.865 67 T HN 0.266 nan 8.240 nan 0.000 0.435 68 V N 1.588 121.408 119.914 -0.156 0.000 2.255 68 V HA -0.137 3.983 4.120 -0.001 0.000 0.247 68 V C 2.512 178.607 176.094 0.002 0.000 1.051 68 V CA 1.617 63.863 62.300 -0.091 0.000 1.018 68 V CB -0.640 31.110 31.823 -0.121 0.000 0.641 68 V HN 0.444 nan 8.190 nan 0.000 0.445 69 L N -0.539 120.706 121.223 0.035 0.000 2.141 69 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 69 L C 2.595 179.587 176.870 0.202 0.000 1.094 69 L CA 1.673 56.608 54.840 0.159 0.000 0.763 69 L CB -0.939 41.184 42.059 0.108 0.000 0.908 69 L HN 0.395 nan 8.230 nan 0.000 0.437 70 T N 0.110 114.729 114.554 0.108 0.000 2.746 70 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 70 T C 2.035 176.778 174.700 0.072 0.000 1.039 70 T CA 1.350 63.512 62.100 0.103 0.000 1.142 70 T CB -0.147 68.759 68.868 0.065 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 A N 1.166 124.012 122.820 0.043 0.000 1.902 71 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 71 A C 2.234 179.787 177.584 -0.052 0.000 1.181 71 A CA 1.233 53.280 52.037 0.016 0.000 0.623 71 A CB -0.746 18.276 19.000 0.036 0.000 0.818 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 L N 0.067 121.236 121.223 -0.092 0.000 2.056 72 L HA 0.051 4.390 4.340 -0.001 0.000 0.207 72 L C 2.394 179.046 176.870 -0.363 0.000 1.078 72 L CA 2.260 56.935 54.840 -0.275 0.000 0.749 72 L CB -1.132 40.760 42.059 -0.278 0.000 0.901 72 L HN 0.290 nan 8.230 nan 0.000 0.433 73 G N -0.900 107.788 108.800 -0.186 0.000 2.442 73 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 73 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 73 G C 1.590 176.380 174.900 -0.184 0.000 1.141 73 G CA 0.852 45.803 45.100 -0.249 0.000 0.763 73 G HN 0.635 nan 8.290 nan 0.000 0.554 74 A N 0.448 123.222 122.820 -0.077 0.000 1.930 74 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 74 A C 2.392 179.925 177.584 -0.084 0.000 1.175 74 A CA 1.152 53.157 52.037 -0.053 0.000 0.627 74 A CB -0.270 18.725 19.000 -0.009 0.000 0.815 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 I N -0.479 120.020 120.570 -0.118 0.000 2.233 75 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 75 I C 2.285 178.339 176.117 -0.105 0.000 1.093 75 I CA 0.994 62.244 61.300 -0.084 0.000 1.380 75 I CB -0.270 37.646 38.000 -0.140 0.000 1.067 75 I HN 0.269 nan 8.210 nan 0.000 0.413 76 L N 0.420 121.499 121.223 -0.240 0.000 2.131 76 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 76 L C 2.305 179.024 176.870 -0.252 0.000 1.092 76 L CA 1.380 56.096 54.840 -0.206 0.000 0.759 76 L CB -0.539 41.276 42.059 -0.407 0.000 0.903 76 L HN 0.167 nan 8.230 nan 0.000 0.435 77 K N -0.232 120.031 120.400 -0.229 0.000 2.442 77 K HA -0.086 4.233 4.320 -0.001 0.000 0.198 77 K C 1.709 178.176 176.600 -0.222 0.000 1.042 77 K CA 0.478 56.653 56.287 -0.188 0.000 0.958 77 K CB 0.106 32.544 32.500 -0.103 0.000 0.766 77 K HN 0.106 nan 8.250 nan 0.000 0.474 78 K N 0.917 121.192 120.400 -0.208 0.000 2.432 78 K HA -0.013 4.306 4.320 -0.001 0.000 0.196 78 K C 0.088 176.476 176.600 -0.353 0.000 1.038 78 K CA 0.433 56.614 56.287 -0.178 0.000 0.986 78 K CB 0.021 32.494 32.500 -0.045 0.000 0.782 78 K HN 0.085 nan 8.250 nan 0.000 0.485 79 K N -0.155 119.771 120.400 -0.790 0.000 3.148 79 K HA -0.254 4.066 4.320 -0.001 0.000 0.267 79 K C 0.666 176.679 176.600 -0.979 0.000 0.996 79 K CA 0.285 55.543 56.287 -1.715 0.000 0.737 79 K CB -1.858 29.863 32.500 -1.298 0.000 1.308 79 K HN 0.511 nan 8.250 nan 0.000 0.470 80 G N -0.540 107.951 108.800 -0.514 0.000 2.234 80 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.235 80 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.235 80 G C -0.101 174.347 174.900 -0.753 0.000 0.997 80 G CA 0.291 45.146 45.100 -0.407 0.000 0.623 80 G HN 0.569 nan 8.290 nan 0.000 0.514 81 H N 1.227 120.083 119.070 -0.356 0.000 2.640 81 H HA 0.448 5.004 4.556 -0.000 0.000 0.220 81 H C 1.337 176.579 175.328 -0.143 0.000 1.852 81 H CA 0.403 56.307 56.048 -0.240 0.000 1.275 81 H CB -0.432 29.232 29.762 -0.162 0.000 1.675 81 H HN 0.767 nan 8.280 nan 0.000 0.523 82 H N -0.949 118.139 119.070 0.030 0.000 2.674 82 H HA 0.130 4.685 4.556 -0.001 0.000 0.274 82 H C 0.430 175.781 175.328 0.038 0.000 1.121 82 H CA -0.152 55.913 56.048 0.029 0.000 1.132 82 H CB 0.515 30.294 29.762 0.028 0.000 1.606 82 H HN 0.324 nan 8.280 nan 0.000 0.558 83 E N 2.403 122.729 120.200 0.210 0.000 2.086 83 E HA -0.206 4.143 4.350 -0.001 0.000 0.200 83 E C 2.424 179.094 176.600 0.117 0.000 1.012 83 E CA 1.745 58.242 56.400 0.161 0.000 0.812 83 E CB -0.262 29.491 29.700 0.089 0.000 0.743 83 E HN 0.562 nan 8.360 nan 0.000 0.453 84 A N 0.869 123.745 122.820 0.093 0.000 1.930 84 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 84 A C 1.962 179.590 177.584 0.074 0.000 1.175 84 A CA 1.605 53.684 52.037 0.071 0.000 0.627 84 A CB -0.440 18.591 19.000 0.053 0.000 0.815 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 E N -0.580 119.671 120.200 0.086 0.000 2.150 85 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 85 E C 1.677 178.321 176.600 0.073 0.000 0.985 85 E CA 0.627 57.072 56.400 0.074 0.000 0.814 85 E CB -0.230 29.511 29.700 0.069 0.000 0.752 85 E HN 0.445 nan 8.360 nan 0.000 0.466 86 L N 0.537 121.805 121.223 0.075 0.000 2.240 86 L HA -0.021 4.319 4.340 -0.001 0.000 0.211 86 L C 1.690 178.595 176.870 0.058 0.000 1.106 86 L CA 1.427 56.294 54.840 0.046 0.000 0.793 86 L CB -0.081 41.982 42.059 0.006 0.000 0.927 86 L HN -0.039 nan 8.230 nan 0.000 0.446 87 K N -0.199 120.241 120.400 0.067 0.000 2.026 87 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 87 K C -0.518 176.128 176.600 0.077 0.000 1.048 87 K CA 1.693 58.020 56.287 0.067 0.000 0.929 87 K CB -1.076 31.459 32.500 0.058 0.000 0.713 87 K HN 0.313 nan 8.250 nan 0.000 0.439 88 P HA -0.137 nan 4.420 nan 0.000 0.219 88 P C 1.378 178.758 177.300 0.134 0.000 1.150 88 P CA 0.903 64.057 63.100 0.090 0.000 0.814 88 P CB 0.103 31.853 31.700 0.084 0.000 0.787 89 L N 0.237 121.546 121.223 0.143 0.000 2.056 89 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 89 L C 2.492 179.504 176.870 0.236 0.000 1.078 89 L CA 1.912 56.869 54.840 0.195 0.000 0.749 89 L CB -1.415 40.712 42.059 0.112 0.000 0.901 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 A N -1.163 121.757 122.820 0.167 0.000 1.902 90 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 90 A C 2.311 180.036 177.584 0.236 0.000 1.181 90 A CA 1.826 54.013 52.037 0.250 0.000 0.623 90 A CB -0.687 18.420 19.000 0.177 0.000 0.818 90 A HN 0.639 nan 8.150 nan 0.000 0.443 91 Q N 0.299 120.179 119.800 0.134 0.000 2.050 91 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 91 Q C 2.307 178.296 176.000 -0.018 0.000 0.980 91 Q CA 2.344 58.174 55.803 0.045 0.000 0.840 91 Q CB -0.199 28.554 28.738 0.025 0.000 0.898 91 Q HN 0.787 nan 8.270 nan 0.000 0.424 92 S N -0.879 114.842 115.700 0.035 0.000 2.383 92 S HA -0.173 4.297 4.470 -0.001 0.000 0.227 92 S C 1.506 175.927 174.600 -0.298 0.000 1.026 92 S CA 1.337 59.443 58.200 -0.156 0.000 0.981 92 S CB -0.534 62.642 63.200 -0.039 0.000 0.818 92 S HN 0.518 nan 8.310 nan 0.000 0.472 93 H N 1.488 120.558 119.070 0.000 0.000 2.470 93 H HA 0.442 4.997 4.556 -0.001 0.000 0.289 93 H C 2.344 177.517 175.328 -0.258 0.000 1.033 93 H CA 0.997 57.097 56.048 0.087 0.000 1.331 93 H CB -0.338 29.616 29.762 0.319 0.000 1.414 93 H HN 0.585 nan 8.280 nan 0.000 0.545 94 A N -0.512 122.099 122.820 -0.349 0.000 1.935 94 A HA -0.056 4.264 4.320 -0.001 0.000 0.214 94 A C 2.097 179.192 177.584 -0.815 0.000 1.178 94 A CA 1.683 53.160 52.037 -0.934 0.000 0.640 94 A CB -0.262 18.356 19.000 -0.637 0.000 0.825 94 A HN 0.378 nan 8.150 nan 0.000 0.447 95 T N -1.402 112.870 114.554 -0.469 0.000 3.042 95 T HA 0.094 4.444 4.350 -0.001 0.000 0.245 95 T C 1.881 176.371 174.700 -0.349 0.000 1.029 95 T CA 1.178 63.060 62.100 -0.364 0.000 1.120 95 T CB 0.183 68.910 68.868 -0.234 0.000 0.917 95 T HN 0.493 nan 8.240 nan 0.000 0.467 96 K N 0.066 120.209 120.400 -0.429 0.000 2.161 96 K HA 0.034 4.353 4.320 -0.001 0.000 0.205 96 K C 2.006 178.362 176.600 -0.405 0.000 1.035 96 K CA 0.354 56.379 56.287 -0.438 0.000 0.970 96 K CB 0.143 32.308 32.500 -0.558 0.000 0.866 96 K HN 0.216 nan 8.250 nan 0.000 0.461 97 H N 0.855 119.751 119.070 -0.290 0.000 2.512 97 H HA 0.134 4.689 4.556 -0.001 0.000 0.279 97 H C -0.027 175.144 175.328 -0.262 0.000 0.999 97 H CA 0.630 56.498 56.048 -0.299 0.000 1.283 97 H CB 0.171 29.683 29.762 -0.417 0.000 1.421 97 H HN 0.065 nan 8.280 nan 0.000 0.554 98 K N 0.159 120.400 120.400 -0.266 0.000 3.653 98 K HA -0.132 4.187 4.320 -0.001 0.000 0.275 98 K C -0.423 176.134 176.600 -0.072 0.000 0.962 98 K CA 0.635 56.713 56.287 -0.349 0.000 0.773 98 K CB -1.650 30.711 32.500 -0.231 0.000 1.463 98 K HN 0.468 nan 8.250 nan 0.000 0.450 99 A N 1.588 124.437 122.820 0.049 0.000 2.294 99 A HA 0.477 4.796 4.320 -0.001 0.000 0.316 99 A C -2.015 175.768 177.584 0.332 0.000 1.359 99 A CA -1.382 50.798 52.037 0.239 0.000 0.956 99 A CB 0.228 19.477 19.000 0.415 0.000 1.155 99 A HN 0.109 nan 8.150 nan 0.000 0.544 100 P HA 0.127 nan 4.420 nan 0.000 0.274 100 P C 1.007 178.339 177.300 0.053 0.000 1.237 100 P CA -0.517 62.604 63.100 0.036 0.000 0.793 100 P CB 0.620 32.122 31.700 -0.329 0.000 0.977 101 I N 1.021 121.614 120.570 0.038 0.000 2.194 101 I HA -0.249 3.920 4.170 -0.001 0.000 0.246 101 I C 2.181 178.226 176.117 -0.122 0.000 1.093 101 I CA 1.889 63.153 61.300 -0.061 0.000 1.355 101 I CB -1.496 36.440 38.000 -0.106 0.000 1.046 101 I HN 0.466 nan 8.210 nan 0.000 0.413 102 K N 0.636 120.920 120.400 -0.193 0.000 2.103 102 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 102 K C 2.065 178.365 176.600 -0.500 0.000 1.048 102 K CA 1.555 57.631 56.287 -0.352 0.000 0.930 102 K CB -0.300 32.014 32.500 -0.310 0.000 0.716 102 K HN 0.197 nan 8.250 nan 0.000 0.444 103 Y N 0.272 120.348 120.300 -0.374 0.000 2.395 103 Y HA 0.043 4.593 4.550 -0.001 0.000 0.293 103 Y C 1.764 177.643 175.900 -0.034 0.000 1.123 103 Y CA 0.405 58.389 58.100 -0.193 0.000 1.227 103 Y CB -0.375 38.147 38.460 0.103 0.000 1.012 103 Y HN -0.001 nan 8.280 nan 0.000 0.552 104 L N -0.486 120.812 121.223 0.126 0.000 2.217 104 L HA -0.143 4.197 4.340 -0.001 0.000 0.211 104 L C 2.096 179.020 176.870 0.089 0.000 1.107 104 L CA 1.053 55.973 54.840 0.134 0.000 0.783 104 L CB -0.365 41.737 42.059 0.071 0.000 0.919 104 L HN 0.160 nan 8.230 nan 0.000 0.442 105 E N -0.091 120.090 120.200 -0.031 0.000 2.051 105 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 105 E C 2.144 178.808 176.600 0.107 0.000 0.991 105 E CA 1.195 57.588 56.400 -0.011 0.000 0.799 105 E CB -0.096 29.541 29.700 -0.105 0.000 0.748 105 E HN 0.296 nan 8.360 nan 0.000 0.449 106 F N 0.731 120.672 119.950 -0.016 0.000 2.161 106 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 106 F C 2.284 178.083 175.800 -0.002 0.000 1.089 106 F CA 0.609 58.523 58.000 -0.144 0.000 1.282 106 F CB -0.716 38.032 39.000 -0.420 0.000 1.010 106 F HN 0.045 nan 8.300 nan 0.000 0.485 107 I N -1.016 119.695 120.570 0.236 0.000 2.546 107 I HA -0.237 3.933 4.170 -0.001 0.000 0.255 107 I C 2.240 178.448 176.117 0.152 0.000 1.163 107 I CA 0.764 62.168 61.300 0.173 0.000 1.457 107 I CB -0.200 37.905 38.000 0.174 0.000 1.092 107 I HN -0.018 nan 8.210 nan 0.000 0.434 108 S N 0.486 116.284 115.700 0.163 0.000 2.359 108 S HA -0.282 4.187 4.470 -0.001 0.000 0.224 108 S C 1.860 176.555 174.600 0.158 0.000 1.035 108 S CA 1.828 60.117 58.200 0.148 0.000 1.018 108 S CB -0.344 62.943 63.200 0.144 0.000 0.876 108 S HN 0.558 nan 8.310 nan 0.000 0.448 109 E N 1.158 121.464 120.200 0.177 0.000 2.085 109 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 109 E C 2.109 178.815 176.600 0.177 0.000 0.994 109 E CA 1.080 57.591 56.400 0.184 0.000 0.801 109 E CB -0.241 29.588 29.700 0.216 0.000 0.743 109 E HN 0.479 nan 8.360 nan 0.000 0.453 110 A N 0.947 123.858 122.820 0.152 0.000 1.933 110 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 110 A C 2.144 179.806 177.584 0.130 0.000 1.175 110 A CA 1.170 53.273 52.037 0.111 0.000 0.628 110 A CB -0.514 18.517 19.000 0.052 0.000 0.814 110 A HN 0.323 nan 8.150 nan 0.000 0.444 111 I N -0.440 120.204 120.570 0.123 0.000 2.252 111 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 111 I C 2.284 178.464 176.117 0.105 0.000 1.102 111 I CA 1.256 62.625 61.300 0.115 0.000 1.385 111 I CB -0.271 37.805 38.000 0.128 0.000 1.064 111 I HN 0.295 nan 8.210 nan 0.000 0.414 112 I N -0.008 120.658 120.570 0.159 0.000 2.226 112 I HA -0.355 3.815 4.170 -0.001 0.000 0.245 112 I C 2.647 178.876 176.117 0.187 0.000 1.100 112 I CA 1.633 63.060 61.300 0.211 0.000 1.374 112 I CB -0.540 37.631 38.000 0.286 0.000 1.057 112 I HN 0.298 nan 8.210 nan 0.000 0.413 113 H N 0.505 119.634 119.070 0.100 0.000 2.319 113 H HA -0.164 4.391 4.556 -0.001 0.000 0.299 113 H C 2.147 177.519 175.328 0.073 0.000 1.092 113 H CA 2.217 58.320 56.048 0.092 0.000 1.302 113 H CB -0.042 29.754 29.762 0.057 0.000 1.373 113 H HN 0.051 nan 8.280 nan 0.000 0.497 114 V N 0.672 120.658 119.914 0.120 0.000 2.358 114 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 114 V C 2.603 178.655 176.094 -0.069 0.000 1.047 114 V CA 1.425 63.739 62.300 0.023 0.000 1.035 114 V CB -0.467 31.390 31.823 0.057 0.000 0.658 114 V HN 0.451 nan 8.190 nan 0.000 0.452 115 L N -0.256 120.880 121.223 -0.144 0.000 2.083 115 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 115 L C 2.522 179.188 176.870 -0.340 0.000 1.083 115 L CA 2.444 57.084 54.840 -0.333 0.000 0.752 115 L CB -1.195 40.329 42.059 -0.890 0.000 0.899 115 L HN 0.523 nan 8.230 nan 0.000 0.433 116 H N -0.086 118.803 119.070 -0.301 0.000 2.353 116 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 116 H C 2.378 177.665 175.328 -0.069 0.000 1.090 116 H CA 1.951 58.029 56.048 0.048 0.000 1.327 116 H CB 0.275 30.132 29.762 0.159 0.000 1.383 116 H HN 0.132 nan 8.280 nan 0.000 0.508 117 S N -0.061 115.537 115.700 -0.171 0.000 2.368 117 S HA -0.065 4.404 4.470 -0.001 0.000 0.224 117 S C 2.013 176.459 174.600 -0.256 0.000 1.029 117 S CA 1.335 59.392 58.200 -0.239 0.000 0.988 117 S CB -0.029 63.035 63.200 -0.226 0.000 0.838 117 S HN 0.469 nan 8.310 nan 0.000 0.462 118 R N -0.134 120.186 120.500 -0.301 0.000 2.223 118 R HA 0.149 4.489 4.340 -0.001 0.000 0.198 118 R C 0.187 176.079 176.300 -0.680 0.000 0.984 118 R CA 0.625 56.423 56.100 -0.504 0.000 1.018 118 R CB 0.181 30.101 30.300 -0.633 0.000 0.945 118 R HN 0.419 nan 8.270 nan 0.000 0.479 119 H N -0.084 118.934 119.070 -0.087 0.000 2.624 119 H HA 0.184 4.739 4.556 -0.001 0.000 0.233 119 H C -1.954 173.388 175.328 0.024 0.000 1.376 119 H CA -1.639 54.390 56.048 -0.030 0.000 1.137 119 H CB 1.008 30.754 29.762 -0.026 0.000 1.867 119 H HN 0.069 nan 8.280 nan 0.000 0.547 120 P HA -0.126 nan 4.420 nan 0.000 0.218 120 P C 1.776 179.126 177.300 0.083 0.000 1.148 120 P CA 1.252 64.352 63.100 -0.001 0.000 0.822 120 P CB 0.020 31.658 31.700 -0.104 0.000 0.784 121 G N -0.425 108.428 108.800 0.088 0.000 2.448 121 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.218 121 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.218 121 G C 1.386 176.372 174.900 0.143 0.000 1.135 121 G CA 0.345 45.502 45.100 0.095 0.000 0.784 121 G HN 0.257 nan 8.290 nan 0.000 0.543 122 N N -0.802 118.022 118.700 0.206 0.000 2.200 122 N HA 0.166 4.906 4.740 -0.001 0.000 0.224 122 N C -0.853 174.862 175.510 0.343 0.000 1.179 122 N CA -0.274 52.933 53.050 0.261 0.000 0.877 122 N CB 0.790 39.418 38.487 0.235 0.000 1.072 122 N HN 0.214 nan 8.380 nan 0.000 0.519 123 F N 0.944 120.962 119.950 0.112 0.000 2.576 123 F HA 0.443 4.969 4.527 -0.001 0.000 0.365 123 F C 0.889 176.758 175.800 0.114 0.000 1.506 123 F CA -0.924 57.148 58.000 0.119 0.000 1.113 123 F CB 0.107 39.195 39.000 0.147 0.000 1.293 123 F HN -0.171 nan 8.300 nan 0.000 0.540 124 G N 0.479 109.293 108.800 0.023 0.000 2.611 124 G HA2 0.338 4.298 3.960 -0.001 0.000 0.273 124 G HA3 0.338 4.298 3.960 -0.001 0.000 0.273 124 G C 1.097 175.912 174.900 -0.142 0.000 1.305 124 G CA 0.030 45.116 45.100 -0.024 0.000 1.010 124 G HN 0.520 nan 8.290 nan 0.000 0.509 125 A N -0.620 122.147 122.820 -0.088 0.000 1.883 125 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 125 A C 2.029 179.525 177.584 -0.146 0.000 1.186 125 A CA 2.302 54.272 52.037 -0.112 0.000 0.624 125 A CB -0.513 18.451 19.000 -0.060 0.000 0.822 125 A HN 0.524 nan 8.150 nan 0.000 0.444 126 D N -0.090 120.243 120.400 -0.112 0.000 2.144 126 D HA -0.010 4.630 4.640 -0.001 0.000 0.200 126 D C 2.189 178.403 176.300 -0.144 0.000 0.978 126 D CA 1.463 55.399 54.000 -0.107 0.000 0.833 126 D CB -0.404 40.354 40.800 -0.070 0.000 0.961 126 D HN 0.432 nan 8.370 nan 0.000 0.470 127 A N 0.591 123.305 122.820 -0.177 0.000 1.930 127 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 127 A C 2.121 179.455 177.584 -0.418 0.000 1.175 127 A CA 1.538 53.456 52.037 -0.198 0.000 0.627 127 A CB -0.597 18.347 19.000 -0.094 0.000 0.815 127 A HN 0.234 nan 8.150 nan 0.000 0.443 128 Q N -0.506 118.857 119.800 -0.727 0.000 2.119 128 Q HA -0.087 4.253 4.340 -0.001 0.000 0.201 128 Q C 1.999 177.836 176.000 -0.272 0.000 0.972 128 Q CA 1.521 56.846 55.803 -0.798 0.000 0.847 128 Q CB -0.496 27.838 28.738 -0.673 0.000 0.903 128 Q HN 0.561 nan 8.270 nan 0.000 0.433 129 G N 0.226 108.902 108.800 -0.206 0.000 2.418 129 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 129 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 129 G C 1.428 176.260 174.900 -0.114 0.000 1.158 129 G CA 0.804 45.830 45.100 -0.122 0.000 0.771 129 G HN 0.487 nan 8.290 nan 0.000 0.545 130 A N 0.269 123.011 122.820 -0.130 0.000 1.898 130 A HA 0.050 4.370 4.320 -0.001 0.000 0.216 130 A C 2.312 179.826 177.584 -0.116 0.000 1.181 130 A CA 2.156 54.106 52.037 -0.144 0.000 0.620 130 A CB -0.364 18.559 19.000 -0.128 0.000 0.819 130 A HN 0.380 nan 8.150 nan 0.000 0.442 131 M N 0.589 120.178 119.600 -0.019 0.000 2.117 131 M HA -0.147 4.333 4.480 -0.001 0.000 0.262 131 M C 1.705 178.036 176.300 0.051 0.000 1.065 131 M CA 2.237 57.587 55.300 0.084 0.000 1.114 131 M CB -0.782 32.016 32.600 0.331 0.000 1.361 131 M HN 0.514 nan 8.290 nan 0.000 0.408 132 N N -0.046 118.675 118.700 0.034 0.000 2.104 132 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 132 N C 1.714 177.219 175.510 -0.008 0.000 1.024 132 N CA 1.836 54.904 53.050 0.030 0.000 0.853 132 N CB -0.197 38.299 38.487 0.015 0.000 1.008 132 N HN 0.468 nan 8.380 nan 0.000 0.424 133 K N -0.418 119.945 120.400 -0.063 0.000 2.057 133 K HA -0.037 4.282 4.320 -0.001 0.000 0.207 133 K C 1.890 178.426 176.600 -0.107 0.000 1.049 133 K CA 1.208 57.437 56.287 -0.096 0.000 0.931 133 K CB -0.279 32.126 32.500 -0.158 0.000 0.714 133 K HN 0.275 nan 8.250 nan 0.000 0.440 134 A N 0.970 123.696 122.820 -0.156 0.000 1.902 134 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 134 A C 2.052 179.664 177.584 0.045 0.000 1.181 134 A CA 1.352 53.315 52.037 -0.124 0.000 0.623 134 A CB -0.572 18.341 19.000 -0.144 0.000 0.818 134 A HN 0.296 nan 8.150 nan 0.000 0.443 135 L N -0.908 120.343 121.223 0.047 0.000 2.156 135 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 135 L C 2.542 179.509 176.870 0.160 0.000 1.095 135 L CA 1.183 56.096 54.840 0.121 0.000 0.770 135 L CB -0.535 41.584 42.059 0.099 0.000 0.914 135 L HN 0.461 nan 8.230 nan 0.000 0.439 136 E N 0.117 120.364 120.200 0.078 0.000 2.077 136 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 136 E C 2.110 178.739 176.600 0.048 0.000 0.989 136 E CA 1.041 57.469 56.400 0.047 0.000 0.800 136 E CB -0.137 29.570 29.700 0.012 0.000 0.746 136 E HN 0.253 nan 8.360 nan 0.000 0.452 137 L N 0.886 122.153 121.223 0.074 0.000 1.989 137 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 137 L C 2.175 179.137 176.870 0.153 0.000 1.071 137 L CA 1.601 56.509 54.840 0.113 0.000 0.749 137 L CB -0.707 41.445 42.059 0.155 0.000 0.890 137 L HN 0.073 nan 8.230 nan 0.000 0.431 138 F N 0.726 120.684 119.950 0.014 0.000 2.063 138 F HA -0.292 4.235 4.527 0.000 0.000 0.298 138 F C 2.588 178.318 175.800 -0.117 0.000 1.109 138 F CA 2.164 60.105 58.000 -0.098 0.000 1.212 138 F CB -0.458 38.478 39.000 -0.108 0.000 0.973 138 F HN 0.051 nan 8.300 nan 0.000 0.480 139 R N 0.254 120.618 120.500 -0.227 0.000 2.096 139 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 139 R C 2.399 178.520 176.300 -0.298 0.000 1.127 139 R CA 1.676 57.558 56.100 -0.363 0.000 0.968 139 R CB -0.529 29.689 30.300 -0.137 0.000 0.861 139 R HN 0.371 nan 8.270 nan 0.000 0.440 140 K N 0.902 121.207 120.400 -0.160 0.000 2.057 140 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 140 K C 1.193 177.711 176.600 -0.136 0.000 1.049 140 K CA 1.950 58.166 56.287 -0.119 0.000 0.931 140 K CB 0.053 32.524 32.500 -0.049 0.000 0.714 140 K HN -0.016 nan 8.250 nan 0.000 0.440 141 D N 0.731 121.057 120.400 -0.124 0.000 2.149 141 D HA -0.081 4.559 4.640 -0.001 0.000 0.201 141 D C 1.913 178.093 176.300 -0.201 0.000 0.972 141 D CA 0.713 54.662 54.000 -0.084 0.000 0.835 141 D CB 0.046 40.887 40.800 0.069 0.000 0.966 141 D HN 0.221 nan 8.370 nan 0.000 0.476 142 I N 0.895 121.220 120.570 -0.409 0.000 2.315 142 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 142 I C 2.252 178.046 176.117 -0.538 0.000 1.117 142 I CA 0.602 61.583 61.300 -0.532 0.000 1.404 142 I CB -0.439 37.050 38.000 -0.852 0.000 1.071 142 I HN -0.094 nan 8.210 nan 0.000 0.419 143 A N 0.873 123.421 122.820 -0.454 0.000 1.933 143 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 143 A C 2.543 180.059 177.584 -0.113 0.000 1.175 143 A CA 1.856 53.707 52.037 -0.309 0.000 0.628 143 A CB -0.635 18.243 19.000 -0.204 0.000 0.814 143 A HN 0.436 nan 8.150 nan 0.000 0.444 144 A N -0.463 122.299 122.820 -0.096 0.000 1.930 144 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 144 A C 2.025 179.617 177.584 0.012 0.000 1.175 144 A CA 1.839 53.858 52.037 -0.031 0.000 0.627 144 A CB -0.281 18.701 19.000 -0.030 0.000 0.815 144 A HN 0.331 nan 8.150 nan 0.000 0.443 145 K N -0.813 119.591 120.400 0.007 0.000 2.103 145 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 145 K C 1.716 178.432 176.600 0.192 0.000 1.052 145 K CA 0.976 57.307 56.287 0.074 0.000 0.945 145 K CB -0.863 31.672 32.500 0.058 0.000 0.722 145 K HN 0.544 nan 8.250 nan 0.000 0.443 146 Y N 1.887 122.199 120.300 0.019 0.000 2.114 146 Y HA -0.217 4.332 4.550 -0.002 0.000 0.282 146 Y C 2.388 178.321 175.900 0.054 0.000 1.165 146 Y CA 1.045 59.193 58.100 0.080 0.000 1.148 146 Y CB -0.558 37.955 38.460 0.087 0.000 0.972 146 Y HN 0.107 nan 8.280 nan 0.000 0.504 147 K N 0.514 121.020 120.400 0.177 0.000 2.057 147 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 147 K C 1.815 178.453 176.600 0.063 0.000 1.049 147 K CA 1.863 58.197 56.287 0.079 0.000 0.931 147 K CB -0.134 32.389 32.500 0.039 0.000 0.714 147 K HN 0.402 nan 8.250 nan 0.000 0.440 148 E N 0.332 120.572 120.200 0.067 0.000 2.204 148 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 148 E C 1.805 178.434 176.600 0.048 0.000 0.989 148 E CA 0.795 57.224 56.400 0.048 0.000 0.824 148 E CB 0.069 29.795 29.700 0.044 0.000 0.756 148 E HN 0.321 nan 8.360 nan 0.000 0.477 149 L N -0.793 120.472 121.223 0.070 0.000 2.558 149 L HA 0.157 4.497 4.340 -0.001 0.000 0.225 149 L C 1.303 178.195 176.870 0.037 0.000 1.128 149 L CA 0.406 55.275 54.840 0.049 0.000 0.868 149 L CB 0.242 42.335 42.059 0.056 0.000 1.006 149 L HN 0.295 nan 8.230 nan 0.000 0.454 150 G N -0.689 108.143 108.800 0.053 0.000 2.134 150 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.209 150 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.209 150 G C -0.269 174.678 174.900 0.078 0.000 0.993 150 G CA -0.409 44.716 45.100 0.043 0.000 0.669 150 G HN 0.211 nan 8.290 nan 0.000 0.519 151 Y N 2.059 122.306 120.300 -0.087 0.000 2.335 151 Y HA 0.509 5.060 4.550 0.002 0.000 0.338 151 Y C 0.994 176.848 175.900 -0.076 0.000 0.977 151 Y CA -0.122 57.891 58.100 -0.145 0.000 1.114 151 Y CB 0.950 39.211 38.460 -0.332 0.000 1.182 151 Y HN 0.947 nan 8.280 nan 0.000 0.463 152 Q N 2.672 122.174 119.800 -0.497 0.000 1.577 152 Q HA -0.253 4.086 4.340 -0.001 0.000 0.454 152 Q C 0.241 176.105 176.000 -0.226 0.000 0.937 152 Q CA 1.262 56.781 55.803 -0.474 0.000 0.626 152 Q CB -1.339 26.899 28.738 -0.835 0.000 4.674 152 Q HN 0.987 nan 8.270 nan 0.000 0.683 153 G N 0.000 108.690 108.800 -0.184 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 45.047 45.100 -0.088 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925