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 2mgd_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 0.000 176.294 176.300 -0.010 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 0 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 1 V N 1.768 121.670 119.914 -0.020 0.000 2.697 1 V HA 0.448 4.567 4.120 -0.001 0.000 0.300 1 V C -1.016 175.053 176.094 -0.042 0.000 1.115 1 V CA -0.525 61.773 62.300 -0.002 0.000 0.912 1 V CB 2.027 33.857 31.823 0.012 0.000 1.024 1 V HN 0.695 nan 8.190 nan 0.000 0.431 2 L N 3.679 124.851 121.223 -0.084 0.000 2.418 2 L HA 0.571 4.911 4.340 -0.001 0.000 0.265 2 L C 0.998 177.823 176.870 -0.075 0.000 1.143 2 L CA 0.770 55.452 54.840 -0.263 0.000 0.809 2 L CB 1.620 43.135 42.059 -0.906 0.000 1.124 2 L HN 0.892 nan 8.230 nan 0.000 0.456 3 S N 0.306 115.950 115.700 -0.093 0.000 2.655 3 S HA 0.200 4.669 4.470 -0.001 0.000 0.265 3 S C 0.922 175.601 174.600 0.132 0.000 1.240 3 S CA -0.178 58.039 58.200 0.028 0.000 0.986 3 S CB 0.968 64.164 63.200 -0.006 0.000 0.985 3 S HN 0.620 nan 8.310 nan 0.000 0.562 4 E N 1.197 121.501 120.200 0.174 0.000 2.072 4 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 4 E C 2.048 178.748 176.600 0.166 0.000 0.985 4 E CA 1.861 58.400 56.400 0.232 0.000 0.801 4 E CB -1.228 28.556 29.700 0.140 0.000 0.750 4 E HN 0.836 nan 8.360 nan 0.000 0.452 5 G N 0.325 109.172 108.800 0.079 0.000 2.440 5 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 5 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 5 G C 1.463 176.377 174.900 0.023 0.000 1.154 5 G CA 0.973 46.099 45.100 0.043 0.000 0.767 5 G HN 0.380 nan 8.290 nan 0.000 0.552 6 E N -0.445 119.731 120.200 -0.040 0.000 2.077 6 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 6 E C 2.211 178.740 176.600 -0.118 0.000 0.989 6 E CA 0.839 57.157 56.400 -0.138 0.000 0.800 6 E CB -0.222 29.311 29.700 -0.278 0.000 0.746 6 E HN 0.715 nan 8.360 nan 0.000 0.452 7 W N 1.233 122.543 121.300 0.016 0.000 2.363 7 W HA -0.185 4.474 4.660 -0.001 0.000 0.296 7 W C 2.559 179.102 176.519 0.041 0.000 1.212 7 W CA 0.326 57.683 57.345 0.021 0.000 1.260 7 W CB 0.041 29.510 29.460 0.015 0.000 1.131 7 W HN 0.079 nan 8.180 nan 0.000 0.530 8 Q N 0.239 120.189 119.800 0.250 0.000 2.084 8 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 8 Q C 2.244 178.355 176.000 0.185 0.000 0.978 8 Q CA 1.380 57.294 55.803 0.186 0.000 0.844 8 Q CB -1.031 27.775 28.738 0.113 0.000 0.898 8 Q HN 0.442 nan 8.270 nan 0.000 0.426 9 L N -0.233 121.069 121.223 0.132 0.000 2.083 9 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 9 L C 2.388 179.377 176.870 0.198 0.000 1.083 9 L CA 0.717 55.640 54.840 0.139 0.000 0.752 9 L CB -0.434 41.657 42.059 0.054 0.000 0.899 9 L HN 0.036 nan 8.230 nan 0.000 0.433 10 V N -0.061 119.962 119.914 0.182 0.000 2.379 10 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 10 V C 2.221 178.476 176.094 0.268 0.000 1.044 10 V CA 1.387 63.817 62.300 0.217 0.000 1.036 10 V CB -0.222 31.713 31.823 0.188 0.000 0.664 10 V HN 0.353 nan 8.190 nan 0.000 0.453 11 L N -0.651 120.736 121.223 0.272 0.000 2.395 11 L HA -0.078 4.261 4.340 -0.001 0.000 0.218 11 L C 2.449 179.460 176.870 0.235 0.000 1.130 11 L CA 1.018 56.008 54.840 0.249 0.000 0.826 11 L CB -0.669 41.508 42.059 0.198 0.000 0.941 11 L HN 0.448 nan 8.230 nan 0.000 0.451 12 H N -0.248 118.904 119.070 0.137 0.000 2.333 12 H HA -0.123 4.432 4.556 -0.001 0.000 0.302 12 H C 2.102 177.466 175.328 0.061 0.000 1.075 12 H CA 1.775 57.876 56.048 0.088 0.000 1.348 12 H CB 0.006 29.814 29.762 0.076 0.000 1.393 12 H HN 0.012 nan 8.280 nan 0.000 0.509 13 V N 0.440 120.350 119.914 -0.007 0.000 2.548 13 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 13 V C 2.105 178.081 176.094 -0.196 0.000 1.055 13 V CA 1.555 63.765 62.300 -0.150 0.000 1.065 13 V CB -0.573 31.315 31.823 0.108 0.000 0.681 13 V HN 0.674 nan 8.190 nan 0.000 0.462 14 W N 0.462 121.662 121.300 -0.166 0.000 2.363 14 W HA -0.186 4.474 4.660 -0.001 0.000 0.296 14 W C 2.294 178.681 176.519 -0.220 0.000 1.212 14 W CA 1.644 58.882 57.345 -0.179 0.000 1.260 14 W CB -0.256 29.158 29.460 -0.077 0.000 1.131 14 W HN 0.411 nan 8.180 nan 0.000 0.530 15 A N 0.790 123.555 122.820 -0.092 0.000 1.972 15 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 15 A C 1.967 179.370 177.584 -0.301 0.000 1.169 15 A CA 1.624 53.567 52.037 -0.157 0.000 0.635 15 A CB -0.548 18.395 19.000 -0.096 0.000 0.810 15 A HN 0.091 nan 8.150 nan 0.000 0.446 16 K N -0.237 119.906 120.400 -0.428 0.000 2.025 16 K HA -0.022 4.298 4.320 -0.001 0.000 0.207 16 K C 1.984 178.258 176.600 -0.543 0.000 1.049 16 K CA 1.241 57.258 56.287 -0.449 0.000 0.933 16 K CB -1.203 30.905 32.500 -0.652 0.000 0.714 16 K HN 0.332 nan 8.250 nan 0.000 0.438 17 V N 2.210 121.588 119.914 -0.894 0.000 2.324 17 V HA -0.242 3.877 4.120 -0.001 0.000 0.250 17 V C 2.052 177.598 176.094 -0.914 0.000 1.060 17 V CA 1.832 63.342 62.300 -1.317 0.000 1.042 17 V CB -0.531 30.311 31.823 -1.634 0.000 0.650 17 V HN 0.401 nan 8.190 nan 0.000 0.450 18 E N -0.076 119.691 120.200 -0.722 0.000 2.401 18 E HA -0.136 4.214 4.350 -0.001 0.000 0.199 18 E C 2.136 178.602 176.600 -0.223 0.000 1.023 18 E CA 0.860 57.018 56.400 -0.405 0.000 0.859 18 E CB -0.237 29.305 29.700 -0.263 0.000 0.780 18 E HN 0.647 nan 8.360 nan 0.000 0.523 19 A N 1.208 123.908 122.820 -0.199 0.000 2.119 19 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 19 A C 0.917 178.479 177.584 -0.037 0.000 1.153 19 A CA 0.946 52.931 52.037 -0.088 0.000 0.692 19 A CB 0.319 19.289 19.000 -0.051 0.000 0.799 19 A HN 0.106 nan 8.150 nan 0.000 0.458 20 D N -1.350 119.040 120.400 -0.016 0.000 2.527 20 D HA 0.300 4.939 4.640 -0.001 0.000 0.242 20 D C 0.512 176.876 176.300 0.106 0.000 1.285 20 D CA -0.271 53.767 54.000 0.063 0.000 0.886 20 D CB 0.492 41.357 40.800 0.108 0.000 1.402 20 D HN -0.135 nan 8.370 nan 0.000 0.528 21 V N 1.818 121.724 119.914 -0.013 0.000 2.453 21 V HA -0.060 4.059 4.120 -0.001 0.000 0.247 21 V C 2.497 178.602 176.094 0.018 0.000 1.048 21 V CA 1.983 64.258 62.300 -0.042 0.000 1.049 21 V CB -0.451 31.333 31.823 -0.064 0.000 0.672 21 V HN 0.572 nan 8.190 nan 0.000 0.457 22 A N 0.494 123.321 122.820 0.012 0.000 1.969 22 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 22 A C 2.356 179.932 177.584 -0.015 0.000 1.169 22 A CA 1.683 53.720 52.037 -0.000 0.000 0.635 22 A CB -0.908 18.088 19.000 -0.006 0.000 0.810 22 A HN 0.511 nan 8.150 nan 0.000 0.445 23 G N -1.389 107.402 108.800 -0.015 0.000 2.403 23 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.216 23 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.216 23 G C 1.369 176.193 174.900 -0.126 0.000 1.154 23 G CA 1.094 46.145 45.100 -0.083 0.000 0.784 23 G HN 0.658 nan 8.290 nan 0.000 0.538 24 H N 0.209 119.222 119.070 -0.094 0.000 2.357 24 H HA 0.052 4.607 4.556 -0.001 0.000 0.301 24 H C 2.823 178.097 175.328 -0.089 0.000 1.082 24 H CA 1.333 57.321 56.048 -0.100 0.000 1.342 24 H CB -0.283 29.392 29.762 -0.145 0.000 1.389 24 H HN 0.339 nan 8.280 nan 0.000 0.511 25 G N 0.138 108.963 108.800 0.042 0.000 2.440 25 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 25 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 25 G C 1.450 176.306 174.900 -0.073 0.000 1.154 25 G CA 0.756 45.850 45.100 -0.010 0.000 0.767 25 G HN 0.407 nan 8.290 nan 0.000 0.552 26 Q N 0.058 119.809 119.800 -0.083 0.000 2.020 26 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 26 Q C 2.354 178.277 176.000 -0.129 0.000 0.982 26 Q CA 1.437 57.170 55.803 -0.115 0.000 0.838 26 Q CB -0.184 28.494 28.738 -0.100 0.000 0.899 26 Q HN 0.303 nan 8.270 nan 0.000 0.423 27 D N 0.677 121.006 120.400 -0.118 0.000 2.116 27 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 27 D C 1.789 178.023 176.300 -0.110 0.000 0.998 27 D CA 1.127 55.058 54.000 -0.114 0.000 0.836 27 D CB -0.215 40.509 40.800 -0.126 0.000 0.951 27 D HN 0.203 nan 8.370 nan 0.000 0.449 28 I N 0.147 120.664 120.570 -0.089 0.000 2.179 28 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 28 I C 2.356 178.348 176.117 -0.208 0.000 1.088 28 I CA 0.724 61.973 61.300 -0.085 0.000 1.357 28 I CB -0.111 37.879 38.000 -0.017 0.000 1.051 28 I HN 0.007 nan 8.210 nan 0.000 0.409 29 L N 0.099 121.141 121.223 -0.301 0.000 2.131 29 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 29 L C 2.426 178.831 176.870 -0.774 0.000 1.092 29 L CA 1.359 55.816 54.840 -0.638 0.000 0.759 29 L CB -0.333 41.366 42.059 -0.601 0.000 0.903 29 L HN 0.255 nan 8.230 nan 0.000 0.435 30 I N -0.704 119.647 120.570 -0.364 0.000 2.353 30 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 30 I C 2.720 178.730 176.117 -0.178 0.000 1.119 30 I CA 0.474 61.660 61.300 -0.190 0.000 1.417 30 I CB -0.169 37.768 38.000 -0.104 0.000 1.078 30 I HN 0.206 nan 8.210 nan 0.000 0.421 31 R N 1.608 121.989 120.500 -0.198 0.000 2.096 31 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 31 R C 2.041 178.238 176.300 -0.172 0.000 1.127 31 R CA 1.682 57.667 56.100 -0.191 0.000 0.968 31 R CB -1.033 29.163 30.300 -0.173 0.000 0.861 31 R HN 0.302 nan 8.270 nan 0.000 0.440 32 L N -0.258 120.837 121.223 -0.215 0.000 2.005 32 L HA -0.003 4.336 4.340 -0.001 0.000 0.207 32 L C 1.865 178.711 176.870 -0.040 0.000 1.072 32 L CA 1.775 56.535 54.840 -0.134 0.000 0.744 32 L CB -0.754 41.144 42.059 -0.267 0.000 0.895 32 L HN 0.080 nan 8.230 nan 0.000 0.433 33 F N 0.478 120.385 119.950 -0.071 0.000 2.216 33 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 33 F C 2.370 178.104 175.800 -0.110 0.000 1.085 33 F CA 1.131 59.079 58.000 -0.087 0.000 1.326 33 F CB -1.069 37.860 39.000 -0.118 0.000 1.027 33 F HN 0.155 nan 8.300 nan 0.000 0.497 34 K N -0.360 120.063 120.400 0.039 0.000 2.062 34 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 34 K C 2.221 178.736 176.600 -0.142 0.000 1.051 34 K CA 1.481 57.737 56.287 -0.052 0.000 0.941 34 K CB -0.449 31.998 32.500 -0.088 0.000 0.719 34 K HN 0.086 nan 8.250 nan 0.000 0.440 35 S N 0.063 115.630 115.700 -0.222 0.000 2.387 35 S HA -0.058 4.411 4.470 -0.001 0.000 0.226 35 S C 0.527 174.669 174.600 -0.763 0.000 1.026 35 S CA 0.810 58.732 58.200 -0.465 0.000 0.972 35 S CB -0.050 62.853 63.200 -0.495 0.000 0.814 35 S HN 0.314 nan 8.310 nan 0.000 0.477 36 H N -0.181 118.758 119.070 -0.219 0.000 2.569 36 H HA 0.264 4.819 4.556 -0.001 0.000 0.247 36 H C -2.355 172.899 175.328 -0.124 0.000 1.346 36 H CA -1.708 54.157 56.048 -0.304 0.000 1.502 36 H CB 1.161 30.539 29.762 -0.639 0.000 1.512 36 H HN 0.141 nan 8.280 nan 0.000 0.502 37 P HA -0.170 nan 4.420 nan 0.000 0.218 37 P C 1.778 179.100 177.300 0.037 0.000 1.149 37 P CA 1.011 64.122 63.100 0.018 0.000 0.817 37 P CB 0.418 32.108 31.700 -0.017 0.000 0.785 38 E N 0.226 120.450 120.200 0.040 0.000 2.273 38 E HA -0.221 4.129 4.350 -0.001 0.000 0.198 38 E C 1.363 178.000 176.600 0.062 0.000 1.002 38 E CA 2.158 58.604 56.400 0.078 0.000 0.828 38 E CB -1.588 28.195 29.700 0.138 0.000 0.747 38 E HN 0.323 nan 8.360 nan 0.000 0.491 39 T N -0.435 114.106 114.554 -0.021 0.000 2.915 39 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 39 T C 1.961 176.853 174.700 0.320 0.000 1.071 39 T CA 0.883 62.993 62.100 0.016 0.000 1.132 39 T CB -0.364 68.534 68.868 0.050 0.000 0.878 39 T HN 0.125 nan 8.240 nan 0.000 0.479 40 L N 1.667 122.977 121.223 0.145 0.000 2.187 40 L HA 0.006 4.346 4.340 -0.001 0.000 0.213 40 L C 2.374 179.319 176.870 0.125 0.000 1.100 40 L CA 1.601 56.359 54.840 -0.137 0.000 0.765 40 L CB -0.859 40.946 42.059 -0.424 0.000 0.904 40 L HN 0.341 nan 8.230 nan 0.000 0.437 41 E N -0.796 119.488 120.200 0.139 0.000 2.204 41 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 41 E C 1.660 178.360 176.600 0.167 0.000 0.990 41 E CA 0.708 57.192 56.400 0.140 0.000 0.821 41 E CB -0.010 29.770 29.700 0.134 0.000 0.750 41 E HN 0.414 nan 8.360 nan 0.000 0.477 42 K N 0.190 120.721 120.400 0.219 0.000 2.504 42 K HA -0.020 4.299 4.320 -0.001 0.000 0.195 42 K C -0.076 176.445 176.600 -0.132 0.000 1.036 42 K CA 0.433 56.748 56.287 0.047 0.000 0.984 42 K CB 0.044 32.554 32.500 0.018 0.000 0.788 42 K HN 0.062 nan 8.250 nan 0.000 0.488 43 F N 1.651 121.658 119.950 0.095 0.000 2.303 43 F HA 0.139 4.665 4.527 -0.001 0.000 0.368 43 F C 1.044 176.838 175.800 -0.010 0.000 1.105 43 F CA -0.826 57.232 58.000 0.097 0.000 1.153 43 F CB 0.878 40.055 39.000 0.295 0.000 1.362 43 F HN -0.148 nan 8.300 nan 0.000 0.511 44 D N 1.335 121.767 120.400 0.054 0.000 2.190 44 D HA -0.181 4.458 4.640 -0.001 0.000 0.200 44 D C 2.033 178.279 176.300 -0.089 0.000 0.992 44 D CA 1.479 55.474 54.000 -0.008 0.000 0.854 44 D CB 0.040 40.822 40.800 -0.030 0.000 0.936 44 D HN 0.493 nan 8.370 nan 0.000 0.462 45 R N -1.071 119.278 120.500 -0.251 0.000 2.236 45 R HA 0.039 4.379 4.340 -0.001 0.000 0.208 45 R C 0.969 176.864 176.300 -0.676 0.000 1.036 45 R CA 0.522 56.302 56.100 -0.534 0.000 1.001 45 R CB 0.123 29.906 30.300 -0.862 0.000 0.896 45 R HN 0.186 nan 8.270 nan 0.000 0.464 46 F N -0.071 119.987 119.950 0.180 0.000 2.746 46 F HA 0.174 4.700 4.527 -0.001 0.000 0.320 46 F C 1.349 177.099 175.800 -0.083 0.000 1.097 46 F CA -0.498 57.520 58.000 0.030 0.000 1.195 46 F CB 0.285 39.201 39.000 -0.140 0.000 1.056 46 F HN -0.140 nan 8.300 nan 0.000 0.562 47 K N 0.811 121.276 120.400 0.108 0.000 2.442 47 K HA -0.186 4.134 4.320 -0.001 0.000 0.198 47 K C 1.538 178.147 176.600 0.015 0.000 1.044 47 K CA 1.789 58.094 56.287 0.030 0.000 0.948 47 K CB -0.795 31.744 32.500 0.065 0.000 0.762 47 K HN 0.429 nan 8.250 nan 0.000 0.472 48 H N 1.266 120.320 119.070 -0.027 0.000 2.529 48 H HA 0.109 4.665 4.556 -0.001 0.000 0.277 48 H C 0.504 175.823 175.328 -0.016 0.000 0.999 48 H CA -0.181 55.854 56.048 -0.021 0.000 1.256 48 H CB -0.639 29.110 29.762 -0.021 0.000 1.402 48 H HN 0.090 nan 8.280 nan 0.000 0.566 49 L N 2.113 122.926 121.223 -0.683 0.000 2.559 49 L HA -0.019 4.321 4.340 -0.001 0.000 0.274 49 L C 1.164 177.917 176.870 -0.196 0.000 1.205 49 L CA 0.291 54.877 54.840 -0.422 0.000 0.907 49 L CB 0.627 42.487 42.059 -0.332 0.000 1.153 49 L HN 0.179 nan 8.230 nan 0.000 0.490 50 K N 0.950 121.280 120.400 -0.118 0.000 2.276 50 K HA 0.085 4.404 4.320 -0.001 0.000 0.198 50 K C 0.707 177.272 176.600 -0.058 0.000 1.052 50 K CA 0.583 56.829 56.287 -0.068 0.000 0.984 50 K CB 0.401 32.881 32.500 -0.033 0.000 0.836 50 K HN 0.807 nan 8.250 nan 0.000 0.490 51 T N -2.104 112.417 114.554 -0.055 0.000 2.910 51 T HA 0.182 4.531 4.350 -0.001 0.000 0.287 51 T C 0.816 175.491 174.700 -0.041 0.000 1.050 51 T CA -0.901 61.174 62.100 -0.041 0.000 1.011 51 T CB 2.193 71.042 68.868 -0.031 0.000 1.195 51 T HN 0.117 nan 8.240 nan 0.000 0.540 52 E N 0.086 120.265 120.200 -0.034 0.000 2.208 52 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 52 E C 2.047 178.628 176.600 -0.033 0.000 0.988 52 E CA 0.956 57.338 56.400 -0.031 0.000 0.828 52 E CB -0.474 29.205 29.700 -0.035 0.000 0.763 52 E HN 0.731 nan 8.360 nan 0.000 0.478 53 A N 1.044 123.845 122.820 -0.031 0.000 1.929 53 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 53 A C 1.933 179.501 177.584 -0.026 0.000 1.176 53 A CA 1.322 53.343 52.037 -0.027 0.000 0.628 53 A CB -0.339 18.648 19.000 -0.022 0.000 0.816 53 A HN 0.315 nan 8.150 nan 0.000 0.444 54 E N -0.685 119.497 120.200 -0.030 0.000 2.072 54 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 54 E C 2.074 178.653 176.600 -0.035 0.000 0.985 54 E CA 1.322 57.704 56.400 -0.030 0.000 0.801 54 E CB -0.235 29.436 29.700 -0.048 0.000 0.750 54 E HN 0.637 nan 8.360 nan 0.000 0.452 55 M N 0.570 120.143 119.600 -0.045 0.000 2.108 55 M HA -0.204 4.276 4.480 -0.001 0.000 0.261 55 M C 2.092 178.365 176.300 -0.045 0.000 1.066 55 M CA 1.499 56.772 55.300 -0.045 0.000 1.107 55 M CB -0.112 32.476 32.600 -0.019 0.000 1.356 55 M HN -0.067 nan 8.290 nan 0.000 0.406 56 K N -0.156 120.220 120.400 -0.040 0.000 2.211 56 K HA -0.052 4.268 4.320 -0.001 0.000 0.203 56 K C 1.724 178.305 176.600 -0.032 0.000 1.050 56 K CA 1.257 57.518 56.287 -0.043 0.000 0.945 56 K CB -0.108 32.367 32.500 -0.041 0.000 0.732 56 K HN 0.305 nan 8.250 nan 0.000 0.451 57 A N 0.934 123.741 122.820 -0.020 0.000 2.238 57 A HA 0.024 4.343 4.320 -0.001 0.000 0.210 57 A C 0.944 178.534 177.584 0.009 0.000 1.179 57 A CA -0.045 51.989 52.037 -0.005 0.000 0.827 57 A CB 0.196 19.197 19.000 0.002 0.000 0.856 57 A HN 0.118 nan 8.150 nan 0.000 0.488 58 S N -0.087 115.618 115.700 0.007 0.000 2.481 58 S HA 0.211 4.680 4.470 -0.001 0.000 0.276 58 S C 0.945 175.565 174.600 0.035 0.000 1.247 58 S CA -0.220 58.007 58.200 0.044 0.000 1.053 58 S CB 0.833 64.071 63.200 0.063 0.000 0.925 58 S HN 0.405 nan 8.310 nan 0.000 0.491 59 E N 3.634 123.872 120.200 0.064 0.000 2.107 59 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 59 E C 1.118 177.764 176.600 0.078 0.000 0.982 59 E CA 1.510 57.942 56.400 0.055 0.000 0.809 59 E CB -0.051 29.686 29.700 0.061 0.000 0.756 59 E HN 0.752 nan 8.360 nan 0.000 0.459 60 D N -0.426 120.073 120.400 0.166 0.000 2.117 60 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 60 D C 1.794 178.151 176.300 0.095 0.000 0.987 60 D CA 0.552 54.713 54.000 0.268 0.000 0.829 60 D CB -0.260 40.867 40.800 0.545 0.000 0.961 60 D HN 0.135 nan 8.370 nan 0.000 0.460 61 L N 1.236 122.353 121.223 -0.177 0.000 2.042 61 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 61 L C 2.067 178.777 176.870 -0.266 0.000 1.076 61 L CA 1.828 56.301 54.840 -0.611 0.000 0.749 61 L CB -0.556 41.195 42.059 -0.514 0.000 0.893 61 L HN -0.074 nan 8.230 nan 0.000 0.432 62 K N -0.580 119.745 120.400 -0.125 0.000 2.057 62 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 62 K C 2.025 178.605 176.600 -0.033 0.000 1.049 62 K CA 1.478 57.722 56.287 -0.073 0.000 0.931 62 K CB -0.080 32.396 32.500 -0.040 0.000 0.714 62 K HN 0.300 nan 8.250 nan 0.000 0.440 63 K N 0.406 120.809 120.400 0.004 0.000 2.097 63 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 63 K C 2.138 178.768 176.600 0.050 0.000 1.049 63 K CA 1.157 57.468 56.287 0.040 0.000 0.933 63 K CB -0.205 32.340 32.500 0.076 0.000 0.717 63 K HN 0.150 nan 8.250 nan 0.000 0.442 64 L N 1.090 122.335 121.223 0.036 0.000 2.093 64 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 64 L C 2.183 179.077 176.870 0.040 0.000 1.085 64 L CA 1.731 56.615 54.840 0.072 0.000 0.755 64 L CB -0.882 41.223 42.059 0.077 0.000 0.904 64 L HN 0.167 nan 8.230 nan 0.000 0.435 65 G N -0.915 107.867 108.800 -0.029 0.000 2.469 65 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 65 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 65 G C 1.537 176.451 174.900 0.023 0.000 1.150 65 G CA 1.173 46.259 45.100 -0.024 0.000 0.763 65 G HN 0.326 nan 8.290 nan 0.000 0.561 66 V N 0.748 120.677 119.914 0.025 0.000 2.358 66 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 66 V C 3.164 179.297 176.094 0.066 0.000 1.047 66 V CA 2.332 64.656 62.300 0.040 0.000 1.035 66 V CB -0.815 31.028 31.823 0.032 0.000 0.658 66 V HN 0.395 nan 8.190 nan 0.000 0.452 67 T N -0.101 114.500 114.554 0.077 0.000 2.684 67 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 67 T C 1.935 176.701 174.700 0.110 0.000 1.036 67 T CA 1.735 63.894 62.100 0.098 0.000 1.148 67 T CB -0.232 68.707 68.868 0.118 0.000 0.863 67 T HN 0.272 nan 8.240 nan 0.000 0.436 68 V N 1.298 121.282 119.914 0.117 0.000 2.358 68 V HA -0.072 4.047 4.120 -0.001 0.000 0.246 68 V C 2.439 178.597 176.094 0.106 0.000 1.047 68 V CA 1.404 63.777 62.300 0.123 0.000 1.035 68 V CB -0.529 31.373 31.823 0.132 0.000 0.658 68 V HN 0.447 nan 8.190 nan 0.000 0.452 69 L N -0.682 120.615 121.223 0.123 0.000 2.179 69 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 69 L C 2.556 179.567 176.870 0.235 0.000 1.096 69 L CA 1.480 56.443 54.840 0.205 0.000 0.779 69 L CB -0.796 41.364 42.059 0.169 0.000 0.922 69 L HN 0.357 nan 8.230 nan 0.000 0.443 70 T N 0.037 114.680 114.554 0.148 0.000 2.821 70 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 70 T C 2.008 176.764 174.700 0.093 0.000 1.046 70 T CA 1.274 63.453 62.100 0.132 0.000 1.139 70 T CB -0.065 68.858 68.868 0.091 0.000 0.871 70 T HN 0.422 nan 8.240 nan 0.000 0.454 71 A N 1.253 124.113 122.820 0.068 0.000 1.898 71 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 71 A C 2.212 179.762 177.584 -0.057 0.000 1.181 71 A CA 1.115 53.167 52.037 0.024 0.000 0.620 71 A CB -0.755 18.270 19.000 0.041 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.268 121.433 121.223 -0.096 0.000 2.046 72 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 72 L C 2.379 179.036 176.870 -0.355 0.000 1.077 72 L CA 2.366 57.033 54.840 -0.289 0.000 0.747 72 L CB -1.153 40.740 42.059 -0.276 0.000 0.896 72 L HN 0.297 nan 8.230 nan 0.000 0.432 73 G N -1.004 107.694 108.800 -0.170 0.000 2.440 73 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 73 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 73 G C 1.599 176.384 174.900 -0.191 0.000 1.154 73 G CA 0.849 45.793 45.100 -0.261 0.000 0.767 73 G HN 0.650 nan 8.290 nan 0.000 0.552 74 A N 0.341 123.116 122.820 -0.074 0.000 1.972 74 A HA 0.102 4.422 4.320 -0.001 0.000 0.219 74 A C 2.369 179.904 177.584 -0.081 0.000 1.169 74 A CA 1.149 53.155 52.037 -0.051 0.000 0.635 74 A CB -0.268 18.727 19.000 -0.009 0.000 0.810 74 A HN 0.406 nan 8.150 nan 0.000 0.446 75 I N -0.740 119.756 120.570 -0.124 0.000 2.406 75 I HA -0.157 4.012 4.170 -0.001 0.000 0.249 75 I C 2.196 178.249 176.117 -0.106 0.000 1.122 75 I CA 0.735 61.981 61.300 -0.090 0.000 1.431 75 I CB -0.134 37.768 38.000 -0.164 0.000 1.087 75 I HN 0.270 nan 8.210 nan 0.000 0.424 76 L N 0.318 121.402 121.223 -0.231 0.000 2.156 76 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 76 L C 2.292 179.007 176.870 -0.258 0.000 1.095 76 L CA 1.236 55.955 54.840 -0.202 0.000 0.770 76 L CB -0.442 41.397 42.059 -0.367 0.000 0.914 76 L HN 0.132 nan 8.230 nan 0.000 0.439 77 K N -0.275 119.992 120.400 -0.223 0.000 2.362 77 K HA -0.123 4.197 4.320 -0.001 0.000 0.200 77 K C 1.879 178.346 176.600 -0.222 0.000 1.046 77 K CA 0.594 56.772 56.287 -0.183 0.000 0.952 77 K CB 0.105 32.545 32.500 -0.100 0.000 0.753 77 K HN 0.012 nan 8.250 nan 0.000 0.466 78 K N 0.950 121.224 120.400 -0.210 0.000 2.283 78 K HA -0.033 4.287 4.320 -0.001 0.000 0.202 78 K C 0.137 176.525 176.600 -0.353 0.000 1.048 78 K CA 0.683 56.864 56.287 -0.178 0.000 0.948 78 K CB -0.031 32.433 32.500 -0.061 0.000 0.742 78 K HN 0.066 nan 8.250 nan 0.000 0.458 79 K N -0.730 119.194 120.400 -0.793 0.000 3.125 79 K HA -0.233 4.087 4.320 -0.001 0.000 0.268 79 K C 0.597 176.646 176.600 -0.918 0.000 1.078 79 K CA 0.273 55.565 56.287 -1.658 0.000 0.775 79 K CB -1.786 29.936 32.500 -1.296 0.000 1.253 79 K HN 0.464 nan 8.250 nan 0.000 0.486 80 G N -0.574 107.913 108.800 -0.522 0.000 2.254 80 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.225 80 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.225 80 G C -0.192 174.190 174.900 -0.863 0.000 1.003 80 G CA 0.230 45.061 45.100 -0.448 0.000 0.622 80 G HN 0.529 nan 8.290 nan 0.000 0.507 81 H N 1.277 120.126 119.070 -0.369 0.000 2.652 81 H HA 0.493 5.049 4.556 -0.000 0.000 0.233 81 H C 1.187 176.401 175.328 -0.190 0.000 1.762 81 H CA 0.328 56.218 56.048 -0.264 0.000 1.285 81 H CB -0.404 29.257 29.762 -0.168 0.000 1.668 81 H HN 0.750 nan 8.280 nan 0.000 0.550 82 H N -0.504 118.572 119.070 0.009 0.000 2.662 82 H HA 0.143 4.698 4.556 -0.001 0.000 0.268 82 H C 0.342 175.689 175.328 0.031 0.000 1.152 82 H CA -0.227 55.831 56.048 0.018 0.000 1.072 82 H CB 0.514 30.283 29.762 0.012 0.000 1.660 82 H HN 0.290 nan 8.280 nan 0.000 0.584 83 E N 2.401 122.726 120.200 0.209 0.000 2.086 83 E HA -0.223 4.126 4.350 -0.001 0.000 0.200 83 E C 2.400 179.070 176.600 0.118 0.000 1.012 83 E CA 1.912 58.411 56.400 0.164 0.000 0.812 83 E CB -0.333 29.420 29.700 0.088 0.000 0.743 83 E HN 0.604 nan 8.360 nan 0.000 0.453 84 A N 0.857 123.734 122.820 0.094 0.000 1.873 84 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 84 A C 2.049 179.676 177.584 0.071 0.000 1.186 84 A CA 1.637 53.715 52.037 0.069 0.000 0.616 84 A CB -0.531 18.500 19.000 0.052 0.000 0.823 84 A HN 0.161 nan 8.150 nan 0.000 0.442 85 E N -0.387 119.863 120.200 0.083 0.000 2.118 85 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 85 E C 1.717 178.356 176.600 0.064 0.000 0.992 85 E CA 0.894 57.336 56.400 0.069 0.000 0.804 85 E CB -0.310 29.431 29.700 0.068 0.000 0.741 85 E HN 0.464 nan 8.360 nan 0.000 0.458 86 L N 0.549 121.812 121.223 0.067 0.000 2.291 86 L HA -0.074 4.266 4.340 -0.001 0.000 0.214 86 L C 1.763 178.658 176.870 0.042 0.000 1.120 86 L CA 1.353 56.214 54.840 0.034 0.000 0.799 86 L CB -0.084 41.971 42.059 -0.006 0.000 0.925 86 L HN -0.011 nan 8.230 nan 0.000 0.446 87 K N -0.073 120.360 120.400 0.055 0.000 1.991 87 K HA -0.143 4.177 4.320 -0.001 0.000 0.212 87 K C -0.498 176.138 176.600 0.060 0.000 1.049 87 K CA 1.851 58.171 56.287 0.054 0.000 0.932 87 K CB -1.225 31.305 32.500 0.049 0.000 0.717 87 K HN 0.304 nan 8.250 nan 0.000 0.441 88 P HA -0.149 nan 4.420 nan 0.000 0.223 88 P C 1.357 178.720 177.300 0.105 0.000 1.151 88 P CA 0.984 64.126 63.100 0.071 0.000 0.787 88 P CB 0.066 31.806 31.700 0.067 0.000 0.788 89 L N -0.491 120.793 121.223 0.103 0.000 2.095 89 L HA -0.003 4.337 4.340 -0.001 0.000 0.204 89 L C 2.238 179.197 176.870 0.147 0.000 1.080 89 L CA 1.748 56.659 54.840 0.118 0.000 0.759 89 L CB -1.023 41.065 42.059 0.048 0.000 0.914 89 L HN -0.056 nan 8.230 nan 0.000 0.439 90 A N -0.585 122.303 122.820 0.113 0.000 1.898 90 A HA -0.280 4.040 4.320 -0.001 0.000 0.216 90 A C 2.178 179.886 177.584 0.206 0.000 1.181 90 A CA 1.680 53.835 52.037 0.196 0.000 0.620 90 A CB -0.569 18.515 19.000 0.140 0.000 0.819 90 A HN 0.585 nan 8.150 nan 0.000 0.442 91 Q N 0.341 120.207 119.800 0.110 0.000 2.084 91 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 91 Q C 2.254 178.236 176.000 -0.032 0.000 0.978 91 Q CA 2.339 58.160 55.803 0.029 0.000 0.844 91 Q CB -0.184 28.561 28.738 0.012 0.000 0.898 91 Q HN 0.787 nan 8.270 nan 0.000 0.426 92 S N -1.041 114.673 115.700 0.023 0.000 2.406 92 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 92 S C 1.394 175.819 174.600 -0.291 0.000 1.020 92 S CA 1.083 59.182 58.200 -0.169 0.000 0.965 92 S CB -0.381 62.768 63.200 -0.084 0.000 0.798 92 S HN 0.499 nan 8.310 nan 0.000 0.488 93 H N 1.422 120.470 119.070 -0.037 0.000 2.512 93 H HA 0.489 5.044 4.556 -0.001 0.000 0.279 93 H C 2.248 177.436 175.328 -0.233 0.000 0.999 93 H CA 0.763 56.857 56.048 0.076 0.000 1.283 93 H CB -0.326 29.624 29.762 0.315 0.000 1.421 93 H HN 0.582 nan 8.280 nan 0.000 0.554 94 A N -0.614 122.026 122.820 -0.300 0.000 2.030 94 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 94 A C 1.918 178.994 177.584 -0.846 0.000 1.164 94 A CA 1.407 52.865 52.037 -0.965 0.000 0.697 94 A CB -0.016 18.554 19.000 -0.716 0.000 0.827 94 A HN 0.362 nan 8.150 nan 0.000 0.457 95 T N -1.489 112.777 114.554 -0.480 0.000 3.018 95 T HA 0.116 4.465 4.350 -0.001 0.000 0.246 95 T C 1.849 176.346 174.700 -0.339 0.000 1.026 95 T CA 1.064 62.944 62.100 -0.367 0.000 1.081 95 T CB 0.244 68.972 68.868 -0.232 0.000 0.970 95 T HN 0.443 nan 8.240 nan 0.000 0.475 96 K N 0.042 120.190 120.400 -0.420 0.000 2.172 96 K HA 0.034 4.353 4.320 -0.001 0.000 0.203 96 K C 2.065 178.459 176.600 -0.343 0.000 1.040 96 K CA 0.492 56.529 56.287 -0.416 0.000 0.974 96 K CB 0.175 32.318 32.500 -0.595 0.000 0.857 96 K HN 0.229 nan 8.250 nan 0.000 0.464 97 H N 0.504 119.420 119.070 -0.256 0.000 2.465 97 H HA 0.169 4.724 4.556 -0.001 0.000 0.289 97 H C -0.024 175.169 175.328 -0.225 0.000 1.022 97 H CA 0.609 56.499 56.048 -0.262 0.000 1.340 97 H CB 0.213 29.747 29.762 -0.380 0.000 1.437 97 H HN -0.002 nan 8.280 nan 0.000 0.539 98 K N 0.572 120.841 120.400 -0.219 0.000 4.326 98 K HA -0.097 4.223 4.320 -0.001 0.000 0.299 98 K C -1.311 175.278 176.600 -0.018 0.000 1.005 98 K CA 0.130 56.245 56.287 -0.287 0.000 0.935 98 K CB -1.425 30.973 32.500 -0.171 0.000 1.551 98 K HN 0.183 nan 8.250 nan 0.000 0.438 99 I N 2.422 123.045 120.570 0.088 0.000 2.328 99 I HA 0.267 4.436 4.170 -0.001 0.000 0.287 99 I C -1.717 174.596 176.117 0.326 0.000 1.012 99 I CA -2.783 58.654 61.300 0.229 0.000 1.195 99 I CB 0.638 38.876 38.000 0.396 0.000 1.350 99 I HN 0.099 nan 8.210 nan 0.000 0.464 100 P HA 0.147 nan 4.420 nan 0.000 0.270 100 P C 1.136 178.460 177.300 0.041 0.000 1.223 100 P CA -0.320 62.763 63.100 -0.029 0.000 0.785 100 P CB 1.391 32.874 31.700 -0.362 0.000 0.923 101 I N 0.704 121.286 120.570 0.020 0.000 2.361 101 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 101 I C 2.148 178.189 176.117 -0.127 0.000 1.133 101 I CA 1.685 62.950 61.300 -0.058 0.000 1.413 101 I CB -1.405 36.531 38.000 -0.107 0.000 1.073 101 I HN 0.447 nan 8.210 nan 0.000 0.424 102 K N 0.908 121.189 120.400 -0.199 0.000 2.152 102 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 102 K C 2.018 178.306 176.600 -0.519 0.000 1.048 102 K CA 1.553 57.623 56.287 -0.362 0.000 0.933 102 K CB -0.300 32.009 32.500 -0.318 0.000 0.721 102 K HN 0.146 nan 8.250 nan 0.000 0.447 103 Y N 0.487 120.565 120.300 -0.370 0.000 2.395 103 Y HA 0.036 4.585 4.550 -0.001 0.000 0.293 103 Y C 1.763 177.637 175.900 -0.043 0.000 1.123 103 Y CA 0.474 58.460 58.100 -0.190 0.000 1.227 103 Y CB -0.372 38.163 38.460 0.124 0.000 1.012 103 Y HN -0.005 nan 8.280 nan 0.000 0.552 104 L N -0.560 120.736 121.223 0.121 0.000 2.156 104 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 104 L C 2.112 179.028 176.870 0.078 0.000 1.095 104 L CA 1.126 56.044 54.840 0.131 0.000 0.770 104 L CB -0.420 41.680 42.059 0.068 0.000 0.914 104 L HN 0.137 nan 8.230 nan 0.000 0.439 105 E N -0.138 120.036 120.200 -0.043 0.000 2.072 105 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 105 E C 2.146 178.792 176.600 0.075 0.000 0.985 105 E CA 1.087 57.472 56.400 -0.025 0.000 0.801 105 E CB -0.053 29.573 29.700 -0.124 0.000 0.750 105 E HN 0.303 nan 8.360 nan 0.000 0.452 106 F N 0.741 120.687 119.950 -0.007 0.000 2.102 106 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 106 F C 2.287 178.095 175.800 0.013 0.000 1.105 106 F CA 0.647 58.574 58.000 -0.121 0.000 1.239 106 F CB -0.742 38.033 39.000 -0.375 0.000 0.991 106 F HN 0.030 nan 8.300 nan 0.000 0.474 107 I N -0.950 119.765 120.570 0.242 0.000 2.676 107 I HA -0.232 3.938 4.170 -0.001 0.000 0.259 107 I C 2.135 178.346 176.117 0.156 0.000 1.194 107 I CA 0.764 62.169 61.300 0.174 0.000 1.473 107 I CB -0.193 37.908 38.000 0.168 0.000 1.096 107 I HN 0.001 nan 8.210 nan 0.000 0.443 108 S N 0.327 116.125 115.700 0.162 0.000 2.383 108 S HA -0.236 4.234 4.470 -0.001 0.000 0.227 108 S C 1.842 176.537 174.600 0.158 0.000 1.026 108 S CA 1.485 59.774 58.200 0.148 0.000 0.981 108 S CB -0.221 63.062 63.200 0.138 0.000 0.818 108 S HN 0.562 nan 8.310 nan 0.000 0.472 109 E N 1.162 121.470 120.200 0.178 0.000 2.150 109 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 109 E C 2.028 178.742 176.600 0.191 0.000 0.985 109 E CA 0.886 57.400 56.400 0.190 0.000 0.814 109 E CB -0.180 29.657 29.700 0.227 0.000 0.752 109 E HN 0.478 nan 8.360 nan 0.000 0.466 110 A N 0.885 123.805 122.820 0.167 0.000 1.968 110 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 110 A C 2.088 179.756 177.584 0.140 0.000 1.169 110 A CA 0.763 52.879 52.037 0.130 0.000 0.638 110 A CB -0.397 18.637 19.000 0.057 0.000 0.812 110 A HN 0.292 nan 8.150 nan 0.000 0.446 111 I N -0.439 120.210 120.570 0.132 0.000 2.252 111 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 111 I C 2.199 178.384 176.117 0.113 0.000 1.102 111 I CA 1.237 62.614 61.300 0.127 0.000 1.385 111 I CB -0.193 37.893 38.000 0.142 0.000 1.064 111 I HN 0.274 nan 8.210 nan 0.000 0.414 112 I N -0.218 120.446 120.570 0.157 0.000 2.394 112 I HA -0.314 3.856 4.170 -0.001 0.000 0.251 112 I C 2.547 178.748 176.117 0.141 0.000 1.136 112 I CA 1.321 62.737 61.300 0.194 0.000 1.425 112 I CB -0.413 37.746 38.000 0.266 0.000 1.079 112 I HN 0.298 nan 8.210 nan 0.000 0.425 113 H N 0.232 119.355 119.070 0.087 0.000 2.357 113 H HA -0.115 4.440 4.556 -0.001 0.000 0.301 113 H C 2.152 177.516 175.328 0.060 0.000 1.082 113 H CA 1.798 57.889 56.048 0.073 0.000 1.342 113 H CB 0.119 29.907 29.762 0.043 0.000 1.389 113 H HN 0.035 nan 8.280 nan 0.000 0.511 114 V N 0.772 120.759 119.914 0.123 0.000 2.453 114 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 114 V C 2.491 178.553 176.094 -0.053 0.000 1.048 114 V CA 1.491 63.829 62.300 0.063 0.000 1.049 114 V CB -0.417 31.454 31.823 0.081 0.000 0.672 114 V HN 0.440 nan 8.190 nan 0.000 0.457 115 L N -0.431 120.708 121.223 -0.141 0.000 2.093 115 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 115 L C 2.550 179.208 176.870 -0.352 0.000 1.085 115 L CA 1.890 56.538 54.840 -0.321 0.000 0.755 115 L CB -0.885 40.566 42.059 -1.012 0.000 0.904 115 L HN 0.440 nan 8.230 nan 0.000 0.435 116 H N 0.407 119.271 119.070 -0.344 0.000 2.456 116 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 116 H C 2.243 177.516 175.328 -0.092 0.000 1.079 116 H CA 1.587 57.621 56.048 -0.023 0.000 1.322 116 H CB 0.264 30.070 29.762 0.074 0.000 1.388 116 H HN 0.331 nan 8.280 nan 0.000 0.538 117 S N -0.945 114.666 115.700 -0.149 0.000 2.483 117 S HA 0.102 4.571 4.470 -0.001 0.000 0.221 117 S C 1.873 176.332 174.600 -0.235 0.000 1.030 117 S CA -0.092 57.986 58.200 -0.203 0.000 0.925 117 S CB 0.307 63.420 63.200 -0.145 0.000 0.795 117 S HN 0.360 nan 8.310 nan 0.000 0.511 118 R N 0.445 120.765 120.500 -0.300 0.000 2.254 118 R HA 0.211 4.551 4.340 -0.001 0.000 0.195 118 R C 0.097 175.949 176.300 -0.747 0.000 0.957 118 R CA 0.574 56.360 56.100 -0.523 0.000 1.024 118 R CB 0.118 30.009 30.300 -0.682 0.000 0.952 118 R HN 0.469 nan 8.270 nan 0.000 0.484 119 H N -0.323 118.698 119.070 -0.081 0.000 2.716 119 H HA 0.177 4.732 4.556 -0.001 0.000 0.230 119 H C -2.005 173.335 175.328 0.020 0.000 1.401 119 H CA -1.729 54.300 56.048 -0.032 0.000 1.168 119 H CB 1.064 30.802 29.762 -0.039 0.000 1.935 119 H HN 0.040 nan 8.280 nan 0.000 0.538 120 P HA -0.110 nan 4.420 nan 0.000 0.216 120 P C 1.819 179.172 177.300 0.088 0.000 1.150 120 P CA 1.251 64.353 63.100 0.003 0.000 0.837 120 P CB 0.028 31.660 31.700 -0.113 0.000 0.786 121 G N -0.265 108.588 108.800 0.089 0.000 2.443 121 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 121 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 121 G C 1.351 176.343 174.900 0.153 0.000 1.131 121 G CA 0.411 45.571 45.100 0.100 0.000 0.775 121 G HN 0.253 nan 8.290 nan 0.000 0.547 122 N N -0.721 118.108 118.700 0.214 0.000 2.234 122 N HA 0.181 4.921 4.740 -0.001 0.000 0.227 122 N C -0.887 174.834 175.510 0.351 0.000 1.151 122 N CA -0.275 52.934 53.050 0.265 0.000 0.865 122 N CB 0.631 39.237 38.487 0.198 0.000 1.066 122 N HN 0.228 nan 8.380 nan 0.000 0.515 123 F N 0.494 120.511 119.950 0.112 0.000 2.541 123 F HA 0.426 4.952 4.527 -0.001 0.000 0.368 123 F C 0.870 176.738 175.800 0.113 0.000 1.530 123 F CA -0.892 57.179 58.000 0.118 0.000 1.102 123 F CB 0.079 39.167 39.000 0.146 0.000 1.382 123 F HN -0.142 nan 8.300 nan 0.000 0.541 124 G N 0.526 109.339 108.800 0.022 0.000 2.525 124 G HA2 0.344 4.304 3.960 -0.001 0.000 0.276 124 G HA3 0.344 4.304 3.960 -0.001 0.000 0.276 124 G C 1.096 175.918 174.900 -0.131 0.000 1.388 124 G CA 0.065 45.158 45.100 -0.013 0.000 1.050 124 G HN 0.494 nan 8.290 nan 0.000 0.520 125 A N -0.961 121.811 122.820 -0.080 0.000 1.930 125 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 125 A C 2.011 179.510 177.584 -0.140 0.000 1.175 125 A CA 2.158 54.130 52.037 -0.107 0.000 0.627 125 A CB -0.423 18.543 19.000 -0.057 0.000 0.815 125 A HN 0.488 nan 8.150 nan 0.000 0.443 126 D N 0.103 120.438 120.400 -0.108 0.000 2.117 126 D HA -0.010 4.629 4.640 -0.001 0.000 0.198 126 D C 2.182 178.397 176.300 -0.142 0.000 0.982 126 D CA 1.484 55.422 54.000 -0.103 0.000 0.828 126 D CB -0.377 40.383 40.800 -0.066 0.000 0.967 126 D HN 0.407 nan 8.370 nan 0.000 0.464 127 A N 0.473 123.189 122.820 -0.173 0.000 2.015 127 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 127 A C 2.090 179.407 177.584 -0.446 0.000 1.163 127 A CA 1.438 53.355 52.037 -0.200 0.000 0.646 127 A CB -0.514 18.424 19.000 -0.105 0.000 0.806 127 A HN 0.235 nan 8.150 nan 0.000 0.448 128 Q N -0.656 118.724 119.800 -0.700 0.000 2.137 128 Q HA -0.042 4.298 4.340 -0.001 0.000 0.198 128 Q C 2.013 177.851 176.000 -0.270 0.000 0.960 128 Q CA 1.229 56.569 55.803 -0.773 0.000 0.847 128 Q CB -0.418 27.911 28.738 -0.682 0.000 0.915 128 Q HN 0.557 nan 8.270 nan 0.000 0.448 129 G N 0.334 109.010 108.800 -0.207 0.000 2.418 129 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 129 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 129 G C 1.427 176.256 174.900 -0.119 0.000 1.158 129 G CA 0.785 45.810 45.100 -0.124 0.000 0.771 129 G HN 0.469 nan 8.290 nan 0.000 0.545 130 A N 0.314 123.053 122.820 -0.135 0.000 1.898 130 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 130 A C 2.309 179.819 177.584 -0.123 0.000 1.181 130 A CA 2.198 54.145 52.037 -0.149 0.000 0.620 130 A CB -0.365 18.555 19.000 -0.133 0.000 0.819 130 A HN 0.388 nan 8.150 nan 0.000 0.442 131 M N 0.663 120.244 119.600 -0.032 0.000 2.117 131 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 131 M C 1.706 178.032 176.300 0.043 0.000 1.065 131 M CA 2.269 57.612 55.300 0.072 0.000 1.114 131 M CB -0.826 31.957 32.600 0.304 0.000 1.361 131 M HN 0.520 nan 8.290 nan 0.000 0.408 132 N N 0.040 118.756 118.700 0.027 0.000 2.069 132 N HA -0.232 4.508 4.740 -0.001 0.000 0.191 132 N C 1.730 177.232 175.510 -0.014 0.000 1.031 132 N CA 2.016 55.082 53.050 0.026 0.000 0.852 132 N CB -0.268 38.226 38.487 0.011 0.000 1.018 132 N HN 0.493 nan 8.380 nan 0.000 0.423 133 K N -0.405 119.954 120.400 -0.069 0.000 2.063 133 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 133 K C 1.862 178.395 176.600 -0.111 0.000 1.048 133 K CA 1.342 57.568 56.287 -0.102 0.000 0.928 133 K CB -0.321 32.079 32.500 -0.166 0.000 0.713 133 K HN 0.291 nan 8.250 nan 0.000 0.442 134 A N 0.828 123.555 122.820 -0.155 0.000 1.933 134 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 134 A C 2.040 179.655 177.584 0.051 0.000 1.175 134 A CA 1.260 53.229 52.037 -0.113 0.000 0.628 134 A CB -0.485 18.442 19.000 -0.123 0.000 0.814 134 A HN 0.312 nan 8.150 nan 0.000 0.444 135 L N -0.892 120.362 121.223 0.053 0.000 2.179 135 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 135 L C 2.477 179.434 176.870 0.145 0.000 1.096 135 L CA 1.014 55.931 54.840 0.127 0.000 0.779 135 L CB -0.500 41.621 42.059 0.104 0.000 0.922 135 L HN 0.446 nan 8.230 nan 0.000 0.443 136 E N 0.212 120.452 120.200 0.066 0.000 2.110 136 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 136 E C 2.108 178.729 176.600 0.035 0.000 0.988 136 E CA 1.074 57.494 56.400 0.034 0.000 0.804 136 E CB -0.133 29.569 29.700 0.003 0.000 0.745 136 E HN 0.264 nan 8.360 nan 0.000 0.458 137 L N 0.837 122.098 121.223 0.063 0.000 2.017 137 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 137 L C 2.187 179.136 176.870 0.130 0.000 1.073 137 L CA 1.595 56.494 54.840 0.097 0.000 0.745 137 L CB -0.673 41.472 42.059 0.143 0.000 0.894 137 L HN 0.069 nan 8.230 nan 0.000 0.432 138 F N 0.612 120.565 119.950 0.005 0.000 2.091 138 F HA -0.256 4.271 4.527 0.000 0.000 0.299 138 F C 2.567 178.287 175.800 -0.132 0.000 1.103 138 F CA 2.002 59.938 58.000 -0.107 0.000 1.228 138 F CB -0.402 38.531 39.000 -0.112 0.000 0.984 138 F HN 0.044 nan 8.300 nan 0.000 0.477 139 R N 0.238 120.588 120.500 -0.249 0.000 2.081 139 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 139 R C 2.408 178.508 176.300 -0.334 0.000 1.131 139 R CA 1.658 57.517 56.100 -0.402 0.000 0.960 139 R CB -0.447 29.751 30.300 -0.170 0.000 0.856 139 R HN 0.322 nan 8.270 nan 0.000 0.436 140 K N 0.741 121.032 120.400 -0.182 0.000 2.097 140 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 140 K C 1.041 177.554 176.600 -0.146 0.000 1.049 140 K CA 1.970 58.177 56.287 -0.134 0.000 0.933 140 K CB 0.087 32.550 32.500 -0.062 0.000 0.717 140 K HN 0.005 nan 8.250 nan 0.000 0.442 141 D N 0.548 120.861 120.400 -0.145 0.000 2.194 141 D HA -0.065 4.574 4.640 -0.001 0.000 0.204 141 D C 1.819 177.983 176.300 -0.227 0.000 0.964 141 D CA 0.586 54.520 54.000 -0.110 0.000 0.846 141 D CB 0.108 40.922 40.800 0.024 0.000 0.962 141 D HN 0.184 nan 8.370 nan 0.000 0.490 142 I N 0.906 121.211 120.570 -0.442 0.000 2.252 142 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 142 I C 2.270 178.056 176.117 -0.552 0.000 1.102 142 I CA 0.638 61.598 61.300 -0.568 0.000 1.385 142 I CB -0.787 36.661 38.000 -0.920 0.000 1.064 142 I HN -0.095 nan 8.210 nan 0.000 0.414 143 A N 0.797 123.339 122.820 -0.464 0.000 1.933 143 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 143 A C 2.532 180.051 177.584 -0.108 0.000 1.175 143 A CA 1.804 53.656 52.037 -0.308 0.000 0.628 143 A CB -0.588 18.287 19.000 -0.207 0.000 0.814 143 A HN 0.423 nan 8.150 nan 0.000 0.444 144 A N -0.351 122.409 122.820 -0.099 0.000 1.930 144 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 144 A C 2.057 179.648 177.584 0.011 0.000 1.175 144 A CA 1.920 53.938 52.037 -0.030 0.000 0.627 144 A CB -0.323 18.659 19.000 -0.031 0.000 0.815 144 A HN 0.444 nan 8.150 nan 0.000 0.443 145 K N -1.126 119.274 120.400 -0.001 0.000 2.097 145 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 145 K C 1.779 178.488 176.600 0.181 0.000 1.050 145 K CA 1.238 57.561 56.287 0.061 0.000 0.938 145 K CB -0.404 32.115 32.500 0.031 0.000 0.718 145 K HN 0.502 nan 8.250 nan 0.000 0.442 146 Y N 1.481 121.788 120.300 0.013 0.000 2.128 146 Y HA -0.230 4.318 4.550 -0.002 0.000 0.284 146 Y C 2.197 178.134 175.900 0.060 0.000 1.154 146 Y CA 1.077 59.225 58.100 0.079 0.000 1.149 146 Y CB -0.607 37.918 38.460 0.108 0.000 0.976 146 Y HN 0.065 nan 8.280 nan 0.000 0.505 147 K N 0.601 121.114 120.400 0.189 0.000 2.057 147 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 147 K C 1.760 178.400 176.600 0.067 0.000 1.049 147 K CA 1.868 58.209 56.287 0.090 0.000 0.931 147 K CB -0.092 32.436 32.500 0.047 0.000 0.714 147 K HN 0.407 nan 8.250 nan 0.000 0.440 148 E N 0.415 120.655 120.200 0.066 0.000 2.150 148 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 148 E C 1.892 178.520 176.600 0.047 0.000 0.985 148 E CA 0.864 57.291 56.400 0.046 0.000 0.814 148 E CB 0.009 29.734 29.700 0.041 0.000 0.752 148 E HN 0.322 nan 8.360 nan 0.000 0.466 149 L N -0.547 120.717 121.223 0.068 0.000 2.492 149 L HA 0.099 4.438 4.340 -0.001 0.000 0.223 149 L C 1.360 178.250 176.870 0.033 0.000 1.132 149 L CA 0.526 55.393 54.840 0.045 0.000 0.850 149 L CB 0.092 42.180 42.059 0.048 0.000 0.966 149 L HN 0.331 nan 8.230 nan 0.000 0.454 150 G N -1.211 107.620 108.800 0.052 0.000 2.138 150 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.193 150 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.193 150 G C 0.223 175.172 174.900 0.081 0.000 0.998 150 G CA 0.203 45.329 45.100 0.042 0.000 0.668 150 G HN 0.310 nan 8.290 nan 0.000 0.516 151 Y N 0.018 120.258 120.300 -0.099 0.000 2.673 151 Y HA 0.419 4.970 4.550 0.002 0.000 0.278 151 Y C 1.211 177.045 175.900 -0.110 0.000 1.127 151 Y CA 1.219 59.220 58.100 -0.165 0.000 1.261 151 Y CB 0.232 38.478 38.460 -0.356 0.000 1.412 151 Y HN 0.354 nan 8.280 nan 0.000 0.496 152 Q N 2.177 121.943 119.800 -0.057 0.000 2.374 152 Q HA -0.077 4.263 4.340 -0.001 0.000 0.363 152 Q C -0.551 175.184 176.000 -0.442 0.000 1.274 152 Q CA 1.005 56.742 55.803 -0.109 0.000 1.135 152 Q CB -1.195 27.515 28.738 -0.048 0.000 1.271 152 Q HN 0.717 nan 8.270 nan 0.000 0.304 153 G N 0.000 108.360 108.800 -0.734 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 44.662 45.100 -0.731 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925