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 101m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRVKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 V N 1.782 121.689 119.914 -0.012 0.000 2.808 1 V HA 0.595 4.714 4.120 -0.002 0.000 0.308 1 V C -1.086 174.988 176.094 -0.033 0.000 1.099 1 V CA -0.630 61.674 62.300 0.006 0.000 0.920 1 V CB 2.188 34.021 31.823 0.017 0.000 1.014 1 V HN 0.773 nan 8.190 nan 0.000 0.425 2 L N 3.147 124.339 121.223 -0.052 0.000 2.343 2 L HA 0.647 4.986 4.340 -0.002 0.000 0.275 2 L C 0.802 177.620 176.870 -0.087 0.000 1.056 2 L CA 0.470 55.160 54.840 -0.250 0.000 0.804 2 L CB 1.915 43.450 42.059 -0.874 0.000 1.203 2 L HN 0.900 nan 8.230 nan 0.000 0.440 3 S N 0.137 115.773 115.700 -0.107 0.000 2.645 3 S HA 0.207 4.676 4.470 -0.002 0.000 0.266 3 S C 0.905 175.566 174.600 0.101 0.000 1.258 3 S CA -0.338 57.872 58.200 0.016 0.000 0.990 3 S CB 1.027 64.221 63.200 -0.010 0.000 0.967 3 S HN 0.622 nan 8.310 nan 0.000 0.556 4 E N 1.429 121.731 120.200 0.170 0.000 2.110 4 E HA -0.012 4.337 4.350 -0.002 0.000 0.193 4 E C 1.995 178.689 176.600 0.157 0.000 0.988 4 E CA 1.811 58.349 56.400 0.230 0.000 0.804 4 E CB -1.147 28.641 29.700 0.146 0.000 0.745 4 E HN 0.846 nan 8.360 nan 0.000 0.458 5 G N 0.285 109.128 108.800 0.072 0.000 2.440 5 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 5 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 5 G C 1.436 176.344 174.900 0.014 0.000 1.154 5 G CA 0.908 46.029 45.100 0.036 0.000 0.767 5 G HN 0.377 nan 8.290 nan 0.000 0.552 6 E N -0.499 119.668 120.200 -0.055 0.000 2.072 6 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 6 E C 2.195 178.712 176.600 -0.138 0.000 0.985 6 E CA 0.645 56.954 56.400 -0.152 0.000 0.801 6 E CB -0.196 29.332 29.700 -0.286 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.325 122.637 121.300 0.020 0.000 2.363 7 W HA -0.162 4.497 4.660 -0.001 0.000 0.296 7 W C 2.518 179.063 176.519 0.043 0.000 1.212 7 W CA 0.250 57.609 57.345 0.024 0.000 1.260 7 W CB 0.106 29.576 29.460 0.017 0.000 1.131 7 W HN 0.056 nan 8.180 nan 0.000 0.530 8 Q N 0.257 120.210 119.800 0.254 0.000 2.124 8 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 8 Q C 2.220 178.325 176.000 0.176 0.000 0.977 8 Q CA 1.283 57.196 55.803 0.183 0.000 0.850 8 Q CB -0.932 27.872 28.738 0.111 0.000 0.901 8 Q HN 0.453 nan 8.270 nan 0.000 0.429 9 L N -0.307 120.994 121.223 0.131 0.000 2.046 9 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 9 L C 2.434 179.428 176.870 0.207 0.000 1.077 9 L CA 0.725 55.650 54.840 0.141 0.000 0.747 9 L CB -0.510 41.585 42.059 0.060 0.000 0.896 9 L HN 0.025 nan 8.230 nan 0.000 0.432 10 V N 0.170 120.196 119.914 0.186 0.000 2.261 10 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 10 V C 2.326 178.591 176.094 0.286 0.000 1.047 10 V CA 1.691 64.128 62.300 0.228 0.000 1.015 10 V CB -0.349 31.589 31.823 0.191 0.000 0.642 10 V HN 0.350 nan 8.190 nan 0.000 0.446 11 L N -0.679 120.714 121.223 0.284 0.000 2.201 11 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 11 L C 2.512 179.539 176.870 0.261 0.000 1.105 11 L CA 1.455 56.457 54.840 0.271 0.000 0.775 11 L CB -0.722 41.466 42.059 0.215 0.000 0.913 11 L HN 0.465 nan 8.230 nan 0.000 0.440 12 H N -0.532 118.627 119.070 0.148 0.000 2.363 12 H HA -0.130 4.425 4.556 -0.002 0.000 0.301 12 H C 2.095 177.463 175.328 0.066 0.000 1.074 12 H CA 1.730 57.835 56.048 0.096 0.000 1.354 12 H CB 0.054 29.865 29.762 0.082 0.000 1.397 12 H HN 0.034 nan 8.280 nan 0.000 0.516 13 V N 0.250 120.191 119.914 0.045 0.000 2.548 13 V HA -0.137 3.982 4.120 -0.002 0.000 0.249 13 V C 2.092 178.083 176.094 -0.171 0.000 1.055 13 V CA 1.524 63.763 62.300 -0.102 0.000 1.065 13 V CB -0.548 31.347 31.823 0.120 0.000 0.681 13 V HN 0.692 nan 8.190 nan 0.000 0.462 14 W N 0.529 121.744 121.300 -0.142 0.000 2.374 14 W HA -0.170 4.489 4.660 -0.001 0.000 0.288 14 W C 2.247 178.651 176.519 -0.192 0.000 1.218 14 W CA 1.578 58.830 57.345 -0.155 0.000 1.245 14 W CB -0.231 29.196 29.460 -0.056 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.545 15 A N 0.739 123.504 122.820 -0.092 0.000 1.972 15 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 15 A C 1.959 179.372 177.584 -0.284 0.000 1.169 15 A CA 1.543 53.493 52.037 -0.144 0.000 0.635 15 A CB -0.496 18.461 19.000 -0.071 0.000 0.810 15 A HN 0.078 nan 8.150 nan 0.000 0.446 16 K N -0.339 119.814 120.400 -0.411 0.000 2.076 16 K HA 0.024 4.344 4.320 -0.002 0.000 0.204 16 K C 1.969 178.258 176.600 -0.519 0.000 1.051 16 K CA 1.144 57.167 56.287 -0.440 0.000 0.949 16 K CB -1.127 30.974 32.500 -0.664 0.000 0.726 16 K HN 0.323 nan 8.250 nan 0.000 0.443 17 V N 2.256 121.664 119.914 -0.843 0.000 2.324 17 V HA -0.235 3.885 4.120 -0.002 0.000 0.250 17 V C 2.009 177.576 176.094 -0.878 0.000 1.060 17 V CA 1.800 63.340 62.300 -1.267 0.000 1.042 17 V CB -0.503 30.392 31.823 -1.546 0.000 0.650 17 V HN 0.395 nan 8.190 nan 0.000 0.450 18 E N -0.043 119.747 120.200 -0.684 0.000 2.401 18 E HA -0.120 4.229 4.350 -0.002 0.000 0.199 18 E C 2.156 178.632 176.600 -0.206 0.000 1.023 18 E CA 0.857 57.028 56.400 -0.382 0.000 0.859 18 E CB -0.226 29.320 29.700 -0.256 0.000 0.780 18 E HN 0.643 nan 8.360 nan 0.000 0.523 19 A N 1.248 123.958 122.820 -0.183 0.000 2.066 19 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 19 A C 0.939 178.504 177.584 -0.032 0.000 1.157 19 A CA 1.025 53.016 52.037 -0.077 0.000 0.670 19 A CB 0.295 19.268 19.000 -0.044 0.000 0.804 19 A HN 0.108 nan 8.150 nan 0.000 0.453 20 D N -1.508 118.882 120.400 -0.018 0.000 2.668 20 D HA 0.309 4.949 4.640 -0.002 0.000 0.247 20 D C 0.618 176.972 176.300 0.089 0.000 1.268 20 D CA -0.250 53.786 54.000 0.061 0.000 0.842 20 D CB 0.390 41.260 40.800 0.118 0.000 1.399 20 D HN -0.133 nan 8.370 nan 0.000 0.530 21 V N 1.648 121.547 119.914 -0.025 0.000 2.343 21 V HA -0.158 3.961 4.120 -0.002 0.000 0.247 21 V C 2.548 178.654 176.094 0.019 0.000 1.051 21 V CA 2.207 64.478 62.300 -0.048 0.000 1.036 21 V CB -0.649 31.144 31.823 -0.050 0.000 0.654 21 V HN 0.571 nan 8.190 nan 0.000 0.451 22 A N 0.568 123.401 122.820 0.022 0.000 1.902 22 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 22 A C 2.432 180.024 177.584 0.013 0.000 1.181 22 A CA 1.928 53.976 52.037 0.019 0.000 0.623 22 A CB -1.250 17.756 19.000 0.009 0.000 0.818 22 A HN 0.518 nan 8.150 nan 0.000 0.443 23 G N -1.231 107.575 108.800 0.010 0.000 2.418 23 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 23 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 23 G C 1.393 176.246 174.900 -0.077 0.000 1.158 23 G CA 1.335 46.407 45.100 -0.048 0.000 0.771 23 G HN 0.689 nan 8.290 nan 0.000 0.545 24 H N 0.062 119.085 119.070 -0.079 0.000 2.389 24 H HA 0.064 4.619 4.556 -0.002 0.000 0.299 24 H C 2.818 178.104 175.328 -0.071 0.000 1.081 24 H CA 1.237 57.232 56.048 -0.089 0.000 1.345 24 H CB -0.284 29.395 29.762 -0.138 0.000 1.393 24 H HN 0.354 nan 8.280 nan 0.000 0.520 25 G N 0.036 108.875 108.800 0.066 0.000 2.418 25 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 25 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 25 G C 1.527 176.420 174.900 -0.013 0.000 1.158 25 G CA 0.668 45.784 45.100 0.027 0.000 0.771 25 G HN 0.387 nan 8.290 nan 0.000 0.545 26 Q N -0.050 119.739 119.800 -0.019 0.000 2.020 26 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 26 Q C 2.349 178.314 176.000 -0.058 0.000 0.982 26 Q CA 1.509 57.290 55.803 -0.037 0.000 0.838 26 Q CB -0.088 28.630 28.738 -0.035 0.000 0.899 26 Q HN 0.319 nan 8.270 nan 0.000 0.423 27 D N 0.413 120.775 120.400 -0.063 0.000 2.104 27 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 27 D C 1.773 178.038 176.300 -0.058 0.000 0.994 27 D CA 1.094 55.055 54.000 -0.065 0.000 0.830 27 D CB -0.200 40.545 40.800 -0.091 0.000 0.959 27 D HN 0.242 nan 8.370 nan 0.000 0.452 28 I N 0.283 120.825 120.570 -0.048 0.000 2.179 28 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 28 I C 2.379 178.398 176.117 -0.163 0.000 1.088 28 I CA 0.741 62.010 61.300 -0.052 0.000 1.357 28 I CB -0.101 37.897 38.000 -0.004 0.000 1.051 28 I HN 0.005 nan 8.210 nan 0.000 0.409 29 L N 0.108 121.187 121.223 -0.240 0.000 2.093 29 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 29 L C 2.504 178.999 176.870 -0.626 0.000 1.085 29 L CA 1.364 55.868 54.840 -0.559 0.000 0.755 29 L CB -0.396 41.376 42.059 -0.479 0.000 0.904 29 L HN 0.239 nan 8.230 nan 0.000 0.435 30 I N -0.405 120.025 120.570 -0.234 0.000 2.226 30 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 30 I C 2.815 178.877 176.117 -0.093 0.000 1.100 30 I CA 0.792 62.049 61.300 -0.071 0.000 1.374 30 I CB -0.240 37.746 38.000 -0.023 0.000 1.057 30 I HN 0.235 nan 8.210 nan 0.000 0.413 31 R N 1.547 121.973 120.500 -0.123 0.000 2.083 31 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 31 R C 2.117 178.344 176.300 -0.123 0.000 1.137 31 R CA 1.791 57.818 56.100 -0.121 0.000 0.951 31 R CB -1.151 29.089 30.300 -0.099 0.000 0.851 31 R HN 0.287 nan 8.270 nan 0.000 0.434 32 L N -0.152 120.966 121.223 -0.176 0.000 1.989 32 L HA -0.084 4.255 4.340 -0.002 0.000 0.211 32 L C 1.979 178.845 176.870 -0.008 0.000 1.071 32 L CA 1.857 56.623 54.840 -0.124 0.000 0.749 32 L CB -0.759 41.132 42.059 -0.280 0.000 0.890 32 L HN 0.132 nan 8.230 nan 0.000 0.431 33 F N 0.231 120.179 119.950 -0.004 0.000 2.216 33 F HA -0.125 4.401 4.527 -0.002 0.000 0.300 33 F C 2.408 178.178 175.800 -0.049 0.000 1.085 33 F CA 1.107 59.098 58.000 -0.016 0.000 1.326 33 F CB -0.995 37.986 39.000 -0.032 0.000 1.027 33 F HN 0.140 nan 8.300 nan 0.000 0.497 34 K N -0.421 120.035 120.400 0.093 0.000 2.076 34 K HA -0.024 4.295 4.320 -0.002 0.000 0.204 34 K C 2.182 178.717 176.600 -0.109 0.000 1.051 34 K CA 1.312 57.593 56.287 -0.010 0.000 0.949 34 K CB -0.310 32.165 32.500 -0.042 0.000 0.726 34 K HN 0.099 nan 8.250 nan 0.000 0.443 35 S N 0.024 115.614 115.700 -0.183 0.000 2.406 35 S HA -0.047 4.422 4.470 -0.002 0.000 0.228 35 S C 0.478 174.633 174.600 -0.741 0.000 1.020 35 S CA 0.758 58.693 58.200 -0.442 0.000 0.965 35 S CB -0.026 62.895 63.200 -0.465 0.000 0.798 35 S HN 0.324 nan 8.310 nan 0.000 0.488 36 H N -0.440 118.539 119.070 -0.152 0.000 2.488 36 H HA 0.237 4.792 4.556 -0.002 0.000 0.237 36 H C -2.461 172.856 175.328 -0.018 0.000 1.395 36 H CA -1.553 54.394 56.048 -0.168 0.000 1.491 36 H CB 0.949 30.492 29.762 -0.365 0.000 1.567 36 H HN 0.126 nan 8.280 nan 0.000 0.508 37 P HA -0.228 nan 4.420 nan 0.000 0.218 37 P C 1.811 179.160 177.300 0.083 0.000 1.146 37 P CA 1.238 64.382 63.100 0.073 0.000 0.813 37 P CB 0.414 32.130 31.700 0.026 0.000 0.778 38 E N -0.145 120.113 120.200 0.097 0.000 2.153 38 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 38 E C 1.541 178.195 176.600 0.089 0.000 0.988 38 E CA 2.143 58.612 56.400 0.116 0.000 0.811 38 E CB -1.752 28.059 29.700 0.185 0.000 0.746 38 E HN 0.332 nan 8.360 nan 0.000 0.466 39 T N -0.268 114.293 114.554 0.011 0.000 2.915 39 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 39 T C 1.980 176.862 174.700 0.305 0.000 1.071 39 T CA 0.973 63.087 62.100 0.022 0.000 1.132 39 T CB -0.391 68.515 68.868 0.063 0.000 0.878 39 T HN 0.123 nan 8.240 nan 0.000 0.479 40 L N 1.578 122.901 121.223 0.168 0.000 2.191 40 L HA 0.039 4.378 4.340 -0.002 0.000 0.212 40 L C 2.389 179.289 176.870 0.051 0.000 1.103 40 L CA 1.605 56.372 54.840 -0.123 0.000 0.769 40 L CB -0.777 41.045 42.059 -0.395 0.000 0.908 40 L HN 0.332 nan 8.230 nan 0.000 0.438 41 E N -0.786 119.460 120.200 0.078 0.000 2.209 41 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 41 E C 1.760 178.394 176.600 0.057 0.000 0.993 41 E CA 0.731 57.174 56.400 0.072 0.000 0.819 41 E CB -0.019 29.733 29.700 0.086 0.000 0.745 41 E HN 0.396 nan 8.360 nan 0.000 0.477 42 K N 0.152 120.574 120.400 0.036 0.000 2.288 42 K HA -0.033 4.286 4.320 -0.002 0.000 0.201 42 K C 0.183 176.559 176.600 -0.373 0.000 1.048 42 K CA 0.556 56.737 56.287 -0.177 0.000 0.956 42 K CB 0.010 32.344 32.500 -0.276 0.000 0.746 42 K HN 0.088 nan 8.250 nan 0.000 0.461 43 F N 1.980 121.946 119.950 0.027 0.000 2.309 43 F HA 0.133 4.659 4.527 -0.002 0.000 0.366 43 F C 0.990 176.820 175.800 0.050 0.000 1.104 43 F CA -0.699 57.321 58.000 0.033 0.000 1.179 43 F CB 0.728 39.773 39.000 0.075 0.000 1.437 43 F HN -0.137 nan 8.300 nan 0.000 0.528 44 D N 0.927 121.413 120.400 0.144 0.000 2.158 44 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 44 D C 2.118 178.511 176.300 0.155 0.000 0.995 44 D CA 1.263 55.333 54.000 0.117 0.000 0.846 44 D CB -0.022 40.817 40.800 0.066 0.000 0.941 44 D HN 0.463 nan 8.370 nan 0.000 0.456 45 R N -0.134 120.496 120.500 0.217 0.000 2.280 45 R HA 0.052 4.391 4.340 -0.002 0.000 0.207 45 R C 1.102 177.536 176.300 0.224 0.000 1.043 45 R CA 0.237 56.453 56.100 0.194 0.000 1.006 45 R CB 0.408 30.835 30.300 0.212 0.000 0.885 45 R HN 0.016 nan 8.270 nan 0.000 0.467 46 V N 0.102 120.164 119.914 0.247 0.000 3.432 46 V HA -0.037 4.082 4.120 -0.002 0.000 0.290 46 V C 1.255 177.351 176.094 0.003 0.000 1.591 46 V CA -0.023 62.354 62.300 0.129 0.000 1.069 46 V CB 0.699 32.543 31.823 0.035 0.000 0.892 46 V HN 0.241 nan 8.190 nan 0.000 0.436 47 K N 0.700 121.167 120.400 0.112 0.000 2.360 47 K HA -0.192 4.127 4.320 -0.002 0.000 0.201 47 K C 1.670 178.278 176.600 0.014 0.000 1.046 47 K CA 1.953 58.252 56.287 0.020 0.000 0.945 47 K CB -0.330 32.212 32.500 0.069 0.000 0.750 47 K HN 0.738 nan 8.250 nan 0.000 0.464 48 H N 0.866 119.912 119.070 -0.039 0.000 2.548 48 H HA 0.142 4.697 4.556 -0.002 0.000 0.268 48 H C 0.343 175.647 175.328 -0.040 0.000 0.975 48 H CA -0.269 55.760 56.048 -0.031 0.000 1.195 48 H CB -0.530 29.222 29.762 -0.018 0.000 1.397 48 H HN 0.105 nan 8.280 nan 0.000 0.572 49 L N 2.042 122.909 121.223 -0.594 0.000 2.462 49 L HA 0.051 4.390 4.340 -0.002 0.000 0.272 49 L C 1.072 177.819 176.870 -0.205 0.000 1.166 49 L CA 0.144 54.730 54.840 -0.423 0.000 0.880 49 L CB 0.786 42.621 42.059 -0.373 0.000 1.142 49 L HN 0.131 nan 8.230 nan 0.000 0.473 50 K N 0.865 121.185 120.400 -0.133 0.000 2.276 50 K HA 0.077 4.396 4.320 -0.002 0.000 0.198 50 K C 0.664 177.230 176.600 -0.057 0.000 1.052 50 K CA 0.509 56.751 56.287 -0.075 0.000 0.984 50 K CB 0.418 32.891 32.500 -0.045 0.000 0.836 50 K HN 0.792 nan 8.250 nan 0.000 0.490 51 T N -2.436 112.083 114.554 -0.058 0.000 2.916 51 T HA 0.211 4.560 4.350 -0.002 0.000 0.292 51 T C 0.785 175.465 174.700 -0.035 0.000 1.064 51 T CA -0.915 61.162 62.100 -0.039 0.000 1.011 51 T CB 2.271 71.120 68.868 -0.031 0.000 1.152 51 T HN 0.080 nan 8.240 nan 0.000 0.510 52 E N 0.380 120.567 120.200 -0.022 0.000 2.153 52 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 52 E C 2.169 178.757 176.600 -0.020 0.000 0.988 52 E CA 1.267 57.658 56.400 -0.014 0.000 0.811 52 E CB -0.492 29.199 29.700 -0.014 0.000 0.746 52 E HN 0.762 nan 8.360 nan 0.000 0.466 53 A N 1.021 123.826 122.820 -0.024 0.000 1.933 53 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 53 A C 1.923 179.489 177.584 -0.029 0.000 1.175 53 A CA 1.554 53.577 52.037 -0.025 0.000 0.628 53 A CB -0.423 18.563 19.000 -0.022 0.000 0.814 53 A HN 0.321 nan 8.150 nan 0.000 0.444 54 E N -0.753 119.423 120.200 -0.039 0.000 2.106 54 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 54 E C 2.074 178.638 176.600 -0.059 0.000 0.984 54 E CA 1.258 57.625 56.400 -0.055 0.000 0.806 54 E CB -0.241 29.409 29.700 -0.083 0.000 0.750 54 E HN 0.658 nan 8.360 nan 0.000 0.458 55 M N 0.542 120.113 119.600 -0.048 0.000 2.117 55 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 55 M C 2.091 178.381 176.300 -0.016 0.000 1.065 55 M CA 1.467 56.752 55.300 -0.024 0.000 1.114 55 M CB -0.105 32.508 32.600 0.020 0.000 1.361 55 M HN -0.085 nan 8.290 nan 0.000 0.408 56 K N -0.057 120.332 120.400 -0.018 0.000 2.283 56 K HA -0.045 4.274 4.320 -0.002 0.000 0.202 56 K C 1.741 178.327 176.600 -0.023 0.000 1.048 56 K CA 1.190 57.464 56.287 -0.021 0.000 0.948 56 K CB -0.070 32.416 32.500 -0.024 0.000 0.742 56 K HN 0.296 nan 8.250 nan 0.000 0.458 57 A N 0.652 123.458 122.820 -0.024 0.000 2.195 57 A HA 0.041 4.360 4.320 -0.002 0.000 0.210 57 A C 0.945 178.516 177.584 -0.022 0.000 1.165 57 A CA -0.092 51.932 52.037 -0.021 0.000 0.806 57 A CB 0.256 19.245 19.000 -0.019 0.000 0.847 57 A HN 0.127 nan 8.150 nan 0.000 0.482 58 S N 0.120 115.802 115.700 -0.029 0.000 2.498 58 S HA 0.131 4.600 4.470 -0.002 0.000 0.281 58 S C 0.949 175.526 174.600 -0.039 0.000 1.265 58 S CA -0.063 58.116 58.200 -0.034 0.000 1.071 58 S CB 0.706 63.875 63.200 -0.051 0.000 0.894 58 S HN 0.426 nan 8.310 nan 0.000 0.491 59 E N 3.388 123.567 120.200 -0.035 0.000 2.158 59 E HA -0.042 4.307 4.350 -0.002 0.000 0.191 59 E C 1.165 177.721 176.600 -0.074 0.000 0.982 59 E CA 1.231 57.608 56.400 -0.039 0.000 0.823 59 E CB 0.030 29.715 29.700 -0.024 0.000 0.766 59 E HN 0.718 nan 8.360 nan 0.000 0.468 60 D N -0.106 120.228 120.400 -0.111 0.000 2.144 60 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 60 D C 1.986 178.047 176.300 -0.399 0.000 0.978 60 D CA 0.533 54.385 54.000 -0.248 0.000 0.833 60 D CB -0.144 40.513 40.800 -0.239 0.000 0.961 60 D HN 0.214 nan 8.370 nan 0.000 0.470 61 L N 0.803 121.895 121.223 -0.217 0.000 2.083 61 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 61 L C 2.271 179.118 176.870 -0.038 0.000 1.083 61 L CA 1.414 56.188 54.840 -0.108 0.000 0.752 61 L CB -0.043 42.013 42.059 -0.006 0.000 0.899 61 L HN -0.112 nan 8.230 nan 0.000 0.433 62 K N -0.268 120.107 120.400 -0.042 0.000 2.057 62 K HA -0.191 4.129 4.320 -0.002 0.000 0.207 62 K C 2.105 178.715 176.600 0.015 0.000 1.049 62 K CA 1.342 57.623 56.287 -0.009 0.000 0.931 62 K CB 0.051 32.542 32.500 -0.015 0.000 0.714 62 K HN 0.257 nan 8.250 nan 0.000 0.440 63 K N -0.380 120.018 120.400 -0.004 0.000 2.057 63 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 63 K C 2.051 178.742 176.600 0.151 0.000 1.049 63 K CA 1.650 57.965 56.287 0.048 0.000 0.931 63 K CB -0.363 32.151 32.500 0.024 0.000 0.714 63 K HN 0.485 nan 8.250 nan 0.000 0.440 64 H N -0.416 118.675 119.070 0.035 0.000 2.352 64 H HA -0.098 4.457 4.556 -0.001 0.000 0.299 64 H C 2.316 177.660 175.328 0.027 0.000 1.097 64 H CA 0.608 56.679 56.048 0.039 0.000 1.311 64 H CB -0.024 29.733 29.762 -0.009 0.000 1.377 64 H HN 0.363 nan 8.280 nan 0.000 0.504 65 G N 0.302 109.186 108.800 0.141 0.000 2.418 65 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 65 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 65 G C 1.836 176.783 174.900 0.078 0.000 1.158 65 G CA 0.948 46.090 45.100 0.070 0.000 0.771 65 G HN 0.214 nan 8.290 nan 0.000 0.545 66 V N 1.008 120.970 119.914 0.079 0.000 2.343 66 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 66 V C 3.179 179.329 176.094 0.093 0.000 1.051 66 V CA 2.371 64.715 62.300 0.073 0.000 1.036 66 V CB -0.852 31.007 31.823 0.061 0.000 0.654 66 V HN 0.396 nan 8.190 nan 0.000 0.451 67 T N 0.032 114.653 114.554 0.112 0.000 2.708 67 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 67 T C 1.935 176.706 174.700 0.118 0.000 1.037 67 T CA 1.760 63.931 62.100 0.119 0.000 1.146 67 T CB -0.263 68.689 68.868 0.139 0.000 0.865 67 T HN 0.303 nan 8.240 nan 0.000 0.435 68 V N 1.627 121.613 119.914 0.119 0.000 2.295 68 V HA -0.106 4.013 4.120 -0.002 0.000 0.246 68 V C 2.522 178.684 176.094 0.112 0.000 1.049 68 V CA 1.465 63.833 62.300 0.114 0.000 1.024 68 V CB -0.735 31.152 31.823 0.106 0.000 0.648 68 V HN 0.437 nan 8.190 nan 0.000 0.447 69 L N -0.335 120.972 121.223 0.139 0.000 2.093 69 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 69 L C 2.616 179.645 176.870 0.266 0.000 1.085 69 L CA 1.765 56.745 54.840 0.233 0.000 0.755 69 L CB -1.014 41.141 42.059 0.161 0.000 0.904 69 L HN 0.378 nan 8.230 nan 0.000 0.435 70 T N 0.066 114.718 114.554 0.165 0.000 2.737 70 T HA -0.119 4.230 4.350 -0.002 0.000 0.265 70 T C 2.041 176.803 174.700 0.103 0.000 1.038 70 T CA 1.316 63.502 62.100 0.144 0.000 1.144 70 T CB -0.146 68.782 68.868 0.102 0.000 0.866 70 T HN 0.428 nan 8.240 nan 0.000 0.434 71 A N 1.236 124.103 122.820 0.077 0.000 1.898 71 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 71 A C 2.236 179.792 177.584 -0.046 0.000 1.181 71 A CA 1.183 53.241 52.037 0.035 0.000 0.620 71 A CB -0.780 18.255 19.000 0.059 0.000 0.819 71 A HN 0.394 nan 8.150 nan 0.000 0.442 72 L N 0.176 121.350 121.223 -0.081 0.000 2.046 72 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 72 L C 2.387 179.030 176.870 -0.378 0.000 1.077 72 L CA 2.324 56.998 54.840 -0.277 0.000 0.747 72 L CB -1.108 40.794 42.059 -0.262 0.000 0.896 72 L HN 0.295 nan 8.230 nan 0.000 0.432 73 G N -1.044 107.631 108.800 -0.209 0.000 2.440 73 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 73 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 73 G C 1.604 176.379 174.900 -0.210 0.000 1.154 73 G CA 0.820 45.729 45.100 -0.318 0.000 0.767 73 G HN 0.640 nan 8.290 nan 0.000 0.552 74 A N 0.551 123.324 122.820 -0.078 0.000 1.933 74 A HA 0.063 4.382 4.320 -0.002 0.000 0.218 74 A C 2.392 179.926 177.584 -0.084 0.000 1.175 74 A CA 1.244 53.250 52.037 -0.050 0.000 0.628 74 A CB -0.301 18.697 19.000 -0.004 0.000 0.814 74 A HN 0.395 nan 8.150 nan 0.000 0.444 75 I N -0.486 120.011 120.570 -0.120 0.000 2.202 75 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 75 I C 2.329 178.384 176.117 -0.103 0.000 1.091 75 I CA 0.994 62.244 61.300 -0.085 0.000 1.368 75 I CB -0.287 37.626 38.000 -0.145 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.463 121.545 121.223 -0.236 0.000 2.083 76 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 76 L C 2.338 179.063 176.870 -0.243 0.000 1.083 76 L CA 1.469 56.187 54.840 -0.204 0.000 0.752 76 L CB -0.571 41.232 42.059 -0.426 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 K N -0.239 120.025 120.400 -0.226 0.000 2.442 77 K HA -0.110 4.209 4.320 -0.002 0.000 0.198 77 K C 1.745 178.218 176.600 -0.212 0.000 1.042 77 K CA 0.583 56.763 56.287 -0.178 0.000 0.958 77 K CB 0.082 32.524 32.500 -0.097 0.000 0.766 77 K HN 0.119 nan 8.250 nan 0.000 0.474 78 K N 0.822 121.094 120.400 -0.212 0.000 2.418 78 K HA 0.010 4.329 4.320 -0.002 0.000 0.195 78 K C 0.052 176.436 176.600 -0.360 0.000 1.035 78 K CA 0.393 56.570 56.287 -0.183 0.000 1.003 78 K CB 0.141 32.608 32.500 -0.056 0.000 0.793 78 K HN 0.067 nan 8.250 nan 0.000 0.494 79 K N -0.112 119.815 120.400 -0.788 0.000 3.148 79 K HA -0.248 4.071 4.320 -0.002 0.000 0.267 79 K C 0.655 176.629 176.600 -1.044 0.000 0.996 79 K CA 0.296 55.531 56.287 -1.753 0.000 0.737 79 K CB -1.902 29.735 32.500 -1.438 0.000 1.308 79 K HN 0.490 nan 8.250 nan 0.000 0.470 80 G N -0.563 107.903 108.800 -0.558 0.000 2.234 80 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.235 80 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.235 80 G C -0.141 174.275 174.900 -0.807 0.000 0.997 80 G CA 0.315 45.141 45.100 -0.457 0.000 0.623 80 G HN 0.574 nan 8.290 nan 0.000 0.514 81 H N 1.078 119.914 119.070 -0.390 0.000 2.588 81 H HA 0.466 5.022 4.556 -0.001 0.000 0.223 81 H C 1.287 176.509 175.328 -0.176 0.000 1.804 81 H CA 0.319 56.208 56.048 -0.266 0.000 1.269 81 H CB -0.396 29.261 29.762 -0.176 0.000 1.670 81 H HN 0.756 nan 8.280 nan 0.000 0.539 82 H N -0.036 119.049 119.070 0.026 0.000 2.674 82 H HA 0.067 4.622 4.556 -0.002 0.000 0.274 82 H C 0.862 176.213 175.328 0.039 0.000 1.121 82 H CA -0.144 55.921 56.048 0.028 0.000 1.132 82 H CB 0.644 30.424 29.762 0.029 0.000 1.606 82 H HN 0.444 nan 8.280 nan 0.000 0.558 83 E N 1.993 122.336 120.200 0.238 0.000 2.114 83 E HA -0.240 4.109 4.350 -0.002 0.000 0.199 83 E C 1.998 178.671 176.600 0.122 0.000 1.008 83 E CA 1.442 57.949 56.400 0.179 0.000 0.810 83 E CB -0.524 29.234 29.700 0.097 0.000 0.739 83 E HN 0.510 nan 8.360 nan 0.000 0.456 84 A N 1.405 124.284 122.820 0.098 0.000 1.933 84 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 84 A C 2.018 179.647 177.584 0.075 0.000 1.175 84 A CA 1.734 53.814 52.037 0.072 0.000 0.628 84 A CB -0.409 18.623 19.000 0.054 0.000 0.814 84 A HN 0.219 nan 8.150 nan 0.000 0.444 85 E N -0.633 119.622 120.200 0.091 0.000 2.208 85 E HA -0.036 4.313 4.350 -0.002 0.000 0.193 85 E C 1.669 178.315 176.600 0.077 0.000 0.988 85 E CA 0.485 56.932 56.400 0.080 0.000 0.828 85 E CB -0.196 29.552 29.700 0.079 0.000 0.763 85 E HN 0.444 nan 8.360 nan 0.000 0.478 86 L N 0.644 121.913 121.223 0.076 0.000 2.179 86 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 86 L C 1.657 178.559 176.870 0.053 0.000 1.096 86 L CA 1.443 56.310 54.840 0.044 0.000 0.779 86 L CB -0.166 41.893 42.059 -0.000 0.000 0.922 86 L HN -0.030 nan 8.230 nan 0.000 0.443 87 K N 0.014 120.451 120.400 0.062 0.000 1.991 87 K HA -0.153 4.166 4.320 -0.002 0.000 0.212 87 K C -0.436 176.204 176.600 0.067 0.000 1.049 87 K CA 1.932 58.255 56.287 0.060 0.000 0.932 87 K CB -1.456 31.076 32.500 0.052 0.000 0.717 87 K HN 0.313 nan 8.250 nan 0.000 0.441 88 P HA -0.161 nan 4.420 nan 0.000 0.218 88 P C 1.401 178.768 177.300 0.112 0.000 1.149 88 P CA 1.058 64.202 63.100 0.074 0.000 0.817 88 P CB 0.133 31.875 31.700 0.070 0.000 0.785 89 L N 0.385 121.686 121.223 0.130 0.000 2.027 89 L HA -0.029 4.310 4.340 -0.002 0.000 0.206 89 L C 2.650 179.659 176.870 0.230 0.000 1.074 89 L CA 1.982 56.933 54.840 0.186 0.000 0.745 89 L CB -1.488 40.641 42.059 0.118 0.000 0.898 89 L HN -0.095 nan 8.230 nan 0.000 0.433 90 A N -1.346 121.570 122.820 0.160 0.000 1.930 90 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 90 A C 2.287 179.999 177.584 0.213 0.000 1.175 90 A CA 1.732 53.916 52.037 0.244 0.000 0.627 90 A CB -0.622 18.485 19.000 0.179 0.000 0.815 90 A HN 0.618 nan 8.150 nan 0.000 0.443 91 Q N 0.371 120.237 119.800 0.109 0.000 2.046 91 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 91 Q C 2.286 178.250 176.000 -0.060 0.000 0.975 91 Q CA 2.347 58.158 55.803 0.013 0.000 0.836 91 Q CB -0.207 28.532 28.738 0.002 0.000 0.896 91 Q HN 0.771 nan 8.270 nan 0.000 0.428 92 S N -0.812 114.876 115.700 -0.021 0.000 2.383 92 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 92 S C 1.491 175.855 174.600 -0.393 0.000 1.026 92 S CA 1.312 59.368 58.200 -0.240 0.000 0.981 92 S CB -0.529 62.576 63.200 -0.159 0.000 0.818 92 S HN 0.525 nan 8.310 nan 0.000 0.472 93 H N 1.541 120.579 119.070 -0.054 0.000 2.470 93 H HA 0.449 5.004 4.556 -0.002 0.000 0.289 93 H C 2.354 177.540 175.328 -0.237 0.000 1.033 93 H CA 1.003 57.080 56.048 0.049 0.000 1.331 93 H CB -0.393 29.539 29.762 0.282 0.000 1.414 93 H HN 0.584 nan 8.280 nan 0.000 0.545 94 A N -0.317 122.310 122.820 -0.321 0.000 1.861 94 A HA -0.064 4.255 4.320 -0.002 0.000 0.212 94 A C 2.213 179.327 177.584 -0.783 0.000 1.199 94 A CA 1.660 53.168 52.037 -0.881 0.000 0.613 94 A CB -0.496 18.088 19.000 -0.693 0.000 0.846 94 A HN 0.384 nan 8.150 nan 0.000 0.446 95 T N -0.858 113.425 114.554 -0.453 0.000 2.901 95 T HA 0.038 4.387 4.350 -0.002 0.000 0.252 95 T C 2.001 176.497 174.700 -0.339 0.000 1.035 95 T CA 1.263 63.152 62.100 -0.352 0.000 1.142 95 T CB 0.004 68.736 68.868 -0.227 0.000 0.869 95 T HN 0.400 nan 8.240 nan 0.000 0.442 96 K N 0.103 120.260 120.400 -0.406 0.000 2.020 96 K HA -0.042 4.277 4.320 -0.002 0.000 0.206 96 K C 2.290 178.679 176.600 -0.352 0.000 1.038 96 K CA 0.826 56.863 56.287 -0.417 0.000 0.947 96 K CB 0.006 32.157 32.500 -0.581 0.000 0.744 96 K HN 0.341 nan 8.250 nan 0.000 0.442 97 H N 0.438 119.353 119.070 -0.259 0.000 2.482 97 H HA 0.107 4.662 4.556 -0.002 0.000 0.286 97 H C 0.145 175.319 175.328 -0.257 0.000 1.017 97 H CA 0.553 56.440 56.048 -0.269 0.000 1.322 97 H CB 0.068 29.616 29.762 -0.357 0.000 1.426 97 H HN 0.083 nan 8.280 nan 0.000 0.546 98 K N 0.712 120.947 120.400 -0.275 0.000 4.361 98 K HA -0.115 4.204 4.320 -0.002 0.000 0.294 98 K C -1.196 175.304 176.600 -0.167 0.000 0.970 98 K CA 0.025 56.057 56.287 -0.425 0.000 0.913 98 K CB -0.985 31.319 32.500 -0.327 0.000 1.583 98 K HN 0.154 nan 8.250 nan 0.000 0.438 99 I N 2.991 123.543 120.570 -0.029 0.000 2.328 99 I HA 0.257 4.426 4.170 -0.002 0.000 0.287 99 I C -1.712 174.560 176.117 0.259 0.000 1.012 99 I CA -2.673 58.712 61.300 0.140 0.000 1.195 99 I CB 0.634 38.841 38.000 0.346 0.000 1.350 99 I HN 0.128 nan 8.210 nan 0.000 0.464 100 P HA 0.174 nan 4.420 nan 0.000 0.275 100 P C 1.168 178.459 177.300 -0.016 0.000 1.228 100 P CA -0.407 62.685 63.100 -0.013 0.000 0.786 100 P CB 1.575 33.094 31.700 -0.303 0.000 0.927 101 I N 1.628 122.198 120.570 -0.000 0.000 2.236 101 I HA -0.270 3.899 4.170 -0.002 0.000 0.249 101 I C 2.301 178.330 176.117 -0.147 0.000 1.102 101 I CA 1.900 63.137 61.300 -0.104 0.000 1.365 101 I CB -1.455 36.451 38.000 -0.155 0.000 1.051 101 I HN 0.477 nan 8.210 nan 0.000 0.420 102 K N 0.825 121.095 120.400 -0.217 0.000 2.127 102 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 102 K C 2.089 178.331 176.600 -0.596 0.000 1.047 102 K CA 1.664 57.714 56.287 -0.396 0.000 0.927 102 K CB -0.383 31.895 32.500 -0.370 0.000 0.716 102 K HN 0.194 nan 8.250 nan 0.000 0.450 103 Y N 0.432 120.452 120.300 -0.466 0.000 2.373 103 Y HA -0.008 4.541 4.550 -0.001 0.000 0.293 103 Y C 1.851 177.704 175.900 -0.077 0.000 1.129 103 Y CA 0.588 58.522 58.100 -0.276 0.000 1.226 103 Y CB -0.365 38.109 38.460 0.023 0.000 1.000 103 Y HN 0.016 nan 8.280 nan 0.000 0.549 104 L N -0.626 120.655 121.223 0.096 0.000 2.156 104 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 104 L C 2.112 179.037 176.870 0.091 0.000 1.095 104 L CA 1.128 56.038 54.840 0.117 0.000 0.770 104 L CB -0.409 41.680 42.059 0.049 0.000 0.914 104 L HN 0.160 nan 8.230 nan 0.000 0.439 105 E N -0.161 120.034 120.200 -0.008 0.000 2.072 105 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 105 E C 2.167 178.874 176.600 0.180 0.000 0.985 105 E CA 1.018 57.442 56.400 0.041 0.000 0.801 105 E CB -0.024 29.655 29.700 -0.035 0.000 0.750 105 E HN 0.290 nan 8.360 nan 0.000 0.452 106 F N 0.763 120.705 119.950 -0.014 0.000 2.134 106 F HA -0.151 4.374 4.527 -0.002 0.000 0.299 106 F C 2.294 178.095 175.800 0.002 0.000 1.097 106 F CA 0.644 58.572 58.000 -0.120 0.000 1.264 106 F CB -0.795 37.979 39.000 -0.376 0.000 1.001 106 F HN 0.042 nan 8.300 nan 0.000 0.479 107 I N -0.987 119.726 120.570 0.237 0.000 2.546 107 I HA -0.246 3.923 4.170 -0.002 0.000 0.255 107 I C 2.249 178.455 176.117 0.148 0.000 1.163 107 I CA 0.808 62.205 61.300 0.161 0.000 1.457 107 I CB -0.187 37.904 38.000 0.151 0.000 1.092 107 I HN -0.015 nan 8.210 nan 0.000 0.434 108 S N 0.401 116.199 115.700 0.163 0.000 2.368 108 S HA -0.268 4.201 4.470 -0.002 0.000 0.225 108 S C 1.846 176.544 174.600 0.162 0.000 1.030 108 S CA 1.735 60.026 58.200 0.152 0.000 0.999 108 S CB -0.293 62.996 63.200 0.148 0.000 0.844 108 S HN 0.551 nan 8.310 nan 0.000 0.459 109 E N 1.164 121.470 120.200 0.177 0.000 2.077 109 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 109 E C 2.101 178.806 176.600 0.176 0.000 0.989 109 E CA 1.047 57.554 56.400 0.180 0.000 0.800 109 E CB -0.241 29.576 29.700 0.195 0.000 0.746 109 E HN 0.475 nan 8.360 nan 0.000 0.452 110 A N 0.912 123.820 122.820 0.147 0.000 1.930 110 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 110 A C 2.136 179.804 177.584 0.138 0.000 1.175 110 A CA 1.155 53.260 52.037 0.113 0.000 0.627 110 A CB -0.511 18.518 19.000 0.048 0.000 0.815 110 A HN 0.324 nan 8.150 nan 0.000 0.443 111 I N -0.385 120.265 120.570 0.133 0.000 2.202 111 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 111 I C 2.286 178.475 176.117 0.120 0.000 1.091 111 I CA 1.326 62.703 61.300 0.128 0.000 1.368 111 I CB -0.279 37.808 38.000 0.146 0.000 1.058 111 I HN 0.289 nan 8.210 nan 0.000 0.410 112 I N -0.041 120.637 120.570 0.179 0.000 2.286 112 I HA -0.351 3.818 4.170 -0.002 0.000 0.248 112 I C 2.634 178.875 176.117 0.206 0.000 1.115 112 I CA 1.601 63.049 61.300 0.246 0.000 1.392 112 I CB -0.544 37.640 38.000 0.305 0.000 1.065 112 I HN 0.313 nan 8.210 nan 0.000 0.418 113 H N 0.477 119.618 119.070 0.119 0.000 2.321 113 H HA -0.134 4.421 4.556 -0.002 0.000 0.300 113 H C 2.144 177.520 175.328 0.080 0.000 1.087 113 H CA 1.963 58.076 56.048 0.109 0.000 1.319 113 H CB 0.021 29.823 29.762 0.066 0.000 1.379 113 H HN 0.037 nan 8.280 nan 0.000 0.501 114 V N 0.675 120.654 119.914 0.109 0.000 2.358 114 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 114 V C 2.599 178.634 176.094 -0.098 0.000 1.047 114 V CA 1.656 63.964 62.300 0.014 0.000 1.035 114 V CB -0.526 31.330 31.823 0.054 0.000 0.658 114 V HN 0.430 nan 8.190 nan 0.000 0.452 115 L N -0.452 120.666 121.223 -0.175 0.000 2.083 115 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 115 L C 2.594 179.221 176.870 -0.406 0.000 1.083 115 L CA 2.055 56.669 54.840 -0.377 0.000 0.752 115 L CB -0.876 40.591 42.059 -0.985 0.000 0.899 115 L HN 0.454 nan 8.230 nan 0.000 0.433 116 H N -0.039 118.821 119.070 -0.349 0.000 2.353 116 H HA -0.131 4.425 4.556 -0.001 0.000 0.300 116 H C 2.396 177.670 175.328 -0.090 0.000 1.090 116 H CA 1.932 57.988 56.048 0.013 0.000 1.327 116 H CB 0.157 29.987 29.762 0.113 0.000 1.383 116 H HN 0.133 nan 8.280 nan 0.000 0.508 117 S N -0.034 115.523 115.700 -0.239 0.000 2.345 117 S HA -0.059 4.410 4.470 -0.002 0.000 0.220 117 S C 2.051 176.475 174.600 -0.292 0.000 1.031 117 S CA 1.295 59.329 58.200 -0.277 0.000 0.996 117 S CB -0.045 63.022 63.200 -0.223 0.000 0.882 117 S HN 0.468 nan 8.310 nan 0.000 0.445 118 R N 0.145 120.434 120.500 -0.352 0.000 2.200 118 R HA 0.101 4.440 4.340 -0.002 0.000 0.208 118 R C 0.189 176.037 176.300 -0.753 0.000 1.033 118 R CA 0.765 56.528 56.100 -0.562 0.000 1.000 118 R CB 0.040 29.910 30.300 -0.717 0.000 0.906 118 R HN 0.431 nan 8.270 nan 0.000 0.462 119 H N -0.106 118.893 119.070 -0.118 0.000 2.624 119 H HA 0.172 4.727 4.556 -0.002 0.000 0.233 119 H C -1.894 173.428 175.328 -0.010 0.000 1.376 119 H CA -1.806 54.205 56.048 -0.063 0.000 1.137 119 H CB 0.891 30.614 29.762 -0.065 0.000 1.867 119 H HN 0.070 nan 8.280 nan 0.000 0.547 120 P HA -0.150 nan 4.420 nan 0.000 0.216 120 P C 1.758 179.105 177.300 0.078 0.000 1.150 120 P CA 1.415 64.501 63.100 -0.024 0.000 0.843 120 P CB 0.029 31.658 31.700 -0.119 0.000 0.787 121 G N -0.417 108.431 108.800 0.080 0.000 2.443 121 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 121 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 121 G C 1.191 176.180 174.900 0.147 0.000 1.131 121 G CA 0.492 45.649 45.100 0.096 0.000 0.775 121 G HN 0.360 nan 8.290 nan 0.000 0.547 122 N N -1.123 117.696 118.700 0.197 0.000 2.238 122 N HA 0.256 4.995 4.740 -0.002 0.000 0.222 122 N C -0.683 175.036 175.510 0.348 0.000 1.133 122 N CA -0.309 52.887 53.050 0.243 0.000 0.854 122 N CB 0.425 39.001 38.487 0.149 0.000 1.041 122 N HN 0.178 nan 8.380 nan 0.000 0.510 123 F N 0.767 120.780 119.950 0.106 0.000 2.566 123 F HA 0.453 4.979 4.527 -0.002 0.000 0.347 123 F C 0.737 176.610 175.800 0.121 0.000 1.515 123 F CA -0.926 57.145 58.000 0.118 0.000 1.103 123 F CB -0.043 39.042 39.000 0.142 0.000 1.385 123 F HN -0.130 nan 8.300 nan 0.000 0.560 124 G N 0.452 109.277 108.800 0.042 0.000 2.553 124 G HA2 0.367 4.326 3.960 -0.002 0.000 0.278 124 G HA3 0.367 4.326 3.960 -0.002 0.000 0.278 124 G C 1.102 175.924 174.900 -0.130 0.000 1.349 124 G CA 0.016 45.114 45.100 -0.003 0.000 1.037 124 G HN 0.492 nan 8.290 nan 0.000 0.508 125 A N -0.692 122.076 122.820 -0.086 0.000 1.908 125 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 125 A C 2.030 179.525 177.584 -0.148 0.000 1.181 125 A CA 2.311 54.278 52.037 -0.117 0.000 0.627 125 A CB -0.534 18.428 19.000 -0.064 0.000 0.818 125 A HN 0.534 nan 8.150 nan 0.000 0.445 126 D N 0.026 120.361 120.400 -0.109 0.000 2.097 126 D HA -0.057 4.582 4.640 -0.002 0.000 0.195 126 D C 2.279 178.498 176.300 -0.135 0.000 0.989 126 D CA 1.644 55.585 54.000 -0.099 0.000 0.827 126 D CB -0.539 40.225 40.800 -0.060 0.000 0.966 126 D HN 0.416 nan 8.370 nan 0.000 0.456 127 A N 0.739 123.467 122.820 -0.154 0.000 1.933 127 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 127 A C 2.144 179.493 177.584 -0.392 0.000 1.175 127 A CA 1.876 53.814 52.037 -0.166 0.000 0.628 127 A CB -0.705 18.267 19.000 -0.046 0.000 0.814 127 A HN 0.275 nan 8.150 nan 0.000 0.444 128 Q N -0.624 118.747 119.800 -0.716 0.000 2.119 128 Q HA -0.078 4.261 4.340 -0.002 0.000 0.201 128 Q C 2.019 177.848 176.000 -0.285 0.000 0.972 128 Q CA 1.543 56.854 55.803 -0.820 0.000 0.847 128 Q CB -0.524 27.761 28.738 -0.755 0.000 0.903 128 Q HN 0.555 nan 8.270 nan 0.000 0.433 129 G N 0.273 108.946 108.800 -0.212 0.000 2.418 129 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 129 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 129 G C 1.439 176.269 174.900 -0.116 0.000 1.158 129 G CA 0.822 45.845 45.100 -0.128 0.000 0.771 129 G HN 0.493 nan 8.290 nan 0.000 0.545 130 A N 0.242 122.984 122.820 -0.129 0.000 1.898 130 A HA 0.036 4.355 4.320 -0.002 0.000 0.216 130 A C 2.310 179.824 177.584 -0.117 0.000 1.181 130 A CA 2.210 54.161 52.037 -0.143 0.000 0.620 130 A CB -0.365 18.561 19.000 -0.124 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.649 120.237 119.600 -0.020 0.000 2.086 131 M HA -0.135 4.344 4.480 -0.002 0.000 0.261 131 M C 1.721 178.053 176.300 0.053 0.000 1.067 131 M CA 2.264 57.616 55.300 0.086 0.000 1.116 131 M CB -0.854 31.940 32.600 0.323 0.000 1.348 131 M HN 0.512 nan 8.290 nan 0.000 0.407 132 N N -0.008 118.714 118.700 0.036 0.000 2.104 132 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 132 N C 1.725 177.232 175.510 -0.005 0.000 1.024 132 N CA 1.843 54.913 53.050 0.033 0.000 0.853 132 N CB -0.235 38.261 38.487 0.014 0.000 1.008 132 N HN 0.487 nan 8.380 nan 0.000 0.424 133 K N -0.556 119.808 120.400 -0.060 0.000 2.097 133 K HA -0.018 4.301 4.320 -0.002 0.000 0.206 133 K C 1.841 178.378 176.600 -0.105 0.000 1.049 133 K CA 1.154 57.384 56.287 -0.095 0.000 0.933 133 K CB -0.233 32.174 32.500 -0.156 0.000 0.717 133 K HN 0.285 nan 8.250 nan 0.000 0.442 134 A N 0.947 123.680 122.820 -0.143 0.000 1.898 134 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 134 A C 2.025 179.644 177.584 0.059 0.000 1.181 134 A CA 1.090 53.060 52.037 -0.111 0.000 0.620 134 A CB -0.463 18.448 19.000 -0.150 0.000 0.819 134 A HN 0.273 nan 8.150 nan 0.000 0.442 135 L N -0.804 120.455 121.223 0.059 0.000 2.156 135 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 135 L C 2.514 179.479 176.870 0.158 0.000 1.095 135 L CA 1.180 56.096 54.840 0.127 0.000 0.770 135 L CB -0.497 41.625 42.059 0.106 0.000 0.914 135 L HN 0.473 nan 8.230 nan 0.000 0.439 136 E N 0.078 120.326 120.200 0.079 0.000 2.072 136 E HA -0.245 4.104 4.350 -0.002 0.000 0.191 136 E C 2.098 178.724 176.600 0.043 0.000 0.985 136 E CA 0.959 57.386 56.400 0.045 0.000 0.801 136 E CB -0.108 29.600 29.700 0.012 0.000 0.750 136 E HN 0.251 nan 8.360 nan 0.000 0.452 137 L N 0.817 122.084 121.223 0.073 0.000 2.012 137 L HA -0.184 4.156 4.340 -0.002 0.000 0.210 137 L C 2.164 179.116 176.870 0.136 0.000 1.073 137 L CA 1.596 56.501 54.840 0.108 0.000 0.748 137 L CB -0.602 41.554 42.059 0.162 0.000 0.891 137 L HN 0.079 nan 8.230 nan 0.000 0.431 138 F N 0.595 120.549 119.950 0.006 0.000 2.095 138 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 138 F C 2.549 178.272 175.800 -0.128 0.000 1.104 138 F CA 1.911 59.848 58.000 -0.105 0.000 1.232 138 F CB -0.409 38.525 39.000 -0.110 0.000 0.987 138 F HN 0.031 nan 8.300 nan 0.000 0.475 139 R N 0.291 120.643 120.500 -0.246 0.000 2.096 139 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 139 R C 2.377 178.487 176.300 -0.317 0.000 1.127 139 R CA 1.641 57.521 56.100 -0.366 0.000 0.968 139 R CB -0.497 29.717 30.300 -0.142 0.000 0.861 139 R HN 0.337 nan 8.270 nan 0.000 0.440 140 K N 0.847 121.140 120.400 -0.179 0.000 2.026 140 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 140 K C 1.350 177.859 176.600 -0.151 0.000 1.048 140 K CA 1.893 58.101 56.287 -0.132 0.000 0.929 140 K CB 0.066 32.531 32.500 -0.058 0.000 0.713 140 K HN 0.004 nan 8.250 nan 0.000 0.439 141 D N 0.804 121.119 120.400 -0.141 0.000 2.117 141 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 141 D C 1.942 178.108 176.300 -0.224 0.000 0.982 141 D CA 0.773 54.707 54.000 -0.110 0.000 0.828 141 D CB -0.049 40.765 40.800 0.024 0.000 0.967 141 D HN 0.197 nan 8.370 nan 0.000 0.464 142 I N 1.165 121.474 120.570 -0.436 0.000 2.226 142 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 142 I C 2.336 178.140 176.117 -0.521 0.000 1.100 142 I CA 0.800 61.774 61.300 -0.543 0.000 1.374 142 I CB -0.827 36.641 38.000 -0.887 0.000 1.057 142 I HN -0.101 nan 8.210 nan 0.000 0.413 143 A N 0.584 123.117 122.820 -0.479 0.000 1.969 143 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 143 A C 2.536 180.044 177.584 -0.127 0.000 1.169 143 A CA 1.617 53.444 52.037 -0.350 0.000 0.635 143 A CB -0.570 18.269 19.000 -0.268 0.000 0.810 143 A HN 0.427 nan 8.150 nan 0.000 0.445 144 A N -0.264 122.490 122.820 -0.110 0.000 1.898 144 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 144 A C 2.023 179.610 177.584 0.005 0.000 1.181 144 A CA 2.019 54.031 52.037 -0.041 0.000 0.620 144 A CB -0.312 18.665 19.000 -0.039 0.000 0.819 144 A HN 0.341 nan 8.150 nan 0.000 0.442 145 K N -0.938 119.464 120.400 0.002 0.000 2.097 145 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 145 K C 1.685 178.395 176.600 0.184 0.000 1.050 145 K CA 1.052 57.380 56.287 0.068 0.000 0.938 145 K CB -0.690 31.839 32.500 0.049 0.000 0.718 145 K HN 0.536 nan 8.250 nan 0.000 0.442 146 Y N 1.363 121.661 120.300 -0.004 0.000 2.128 146 Y HA -0.203 4.345 4.550 -0.003 0.000 0.284 146 Y C 2.250 178.167 175.900 0.029 0.000 1.154 146 Y CA 1.139 59.270 58.100 0.051 0.000 1.149 146 Y CB -0.515 37.966 38.460 0.035 0.000 0.976 146 Y HN 0.070 nan 8.280 nan 0.000 0.505 147 K N 0.341 120.834 120.400 0.155 0.000 2.026 147 K HA -0.211 4.109 4.320 -0.002 0.000 0.208 147 K C 1.914 178.544 176.600 0.049 0.000 1.048 147 K CA 1.857 58.181 56.287 0.061 0.000 0.929 147 K CB -0.125 32.390 32.500 0.025 0.000 0.713 147 K HN 0.357 nan 8.250 nan 0.000 0.439 148 E N 0.310 120.542 120.200 0.053 0.000 2.153 148 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 148 E C 1.751 178.373 176.600 0.037 0.000 0.988 148 E CA 1.036 57.458 56.400 0.037 0.000 0.811 148 E CB -0.001 29.721 29.700 0.036 0.000 0.746 148 E HN 0.320 nan 8.360 nan 0.000 0.466 149 L N -0.704 120.552 121.223 0.055 0.000 2.554 149 L HA 0.122 4.461 4.340 -0.002 0.000 0.226 149 L C 1.381 178.266 176.870 0.026 0.000 1.137 149 L CA 0.404 55.265 54.840 0.036 0.000 0.863 149 L CB 0.123 42.205 42.059 0.037 0.000 0.985 149 L HN 0.309 nan 8.230 nan 0.000 0.451 150 G N -1.084 107.739 108.800 0.038 0.000 2.141 150 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.231 150 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.231 150 G C 0.308 175.248 174.900 0.066 0.000 0.984 150 G CA 0.395 45.514 45.100 0.032 0.000 0.660 150 G HN 0.301 nan 8.290 nan 0.000 0.525 151 Y N 0.090 120.329 120.300 -0.101 0.000 2.488 151 Y HA 0.381 4.932 4.550 0.002 0.000 0.262 151 Y C 1.630 177.480 175.900 -0.082 0.000 1.108 151 Y CA 1.625 59.630 58.100 -0.159 0.000 1.299 151 Y CB -0.145 38.096 38.460 -0.364 0.000 1.231 151 Y HN 0.398 nan 8.280 nan 0.000 0.507 152 Q N 1.690 121.370 119.800 -0.200 0.000 2.435 152 Q HA -0.131 4.208 4.340 -0.002 0.000 0.286 152 Q C -0.256 175.448 176.000 -0.493 0.000 1.229 152 Q CA 0.722 56.429 55.803 -0.160 0.000 0.884 152 Q CB -1.687 27.007 28.738 -0.074 0.000 1.245 152 Q HN 0.725 nan 8.270 nan 0.000 0.488 153 G N 0.000 107.989 108.800 -1.352 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.431 45.100 -1.115 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925