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 2mgm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL 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 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 1 V N 1.699 121.602 119.914 -0.018 0.000 2.711 1 V HA 0.492 4.612 4.120 -0.001 0.000 0.304 1 V C -1.108 174.960 176.094 -0.044 0.000 1.097 1 V CA -0.569 61.730 62.300 -0.002 0.000 0.906 1 V CB 2.059 33.887 31.823 0.009 0.000 1.015 1 V HN 0.673 nan 8.190 nan 0.000 0.427 2 L N 3.647 124.824 121.223 -0.078 0.000 2.375 2 L HA 0.595 4.934 4.340 -0.001 0.000 0.271 2 L C 0.905 177.716 176.870 -0.098 0.000 1.107 2 L CA 0.652 55.323 54.840 -0.282 0.000 0.806 2 L CB 1.805 43.294 42.059 -0.949 0.000 1.146 2 L HN 0.904 nan 8.230 nan 0.000 0.447 3 S N 0.370 116.006 115.700 -0.106 0.000 2.632 3 S HA 0.188 4.657 4.470 -0.001 0.000 0.267 3 S C 0.917 175.580 174.600 0.105 0.000 1.276 3 S CA -0.392 57.818 58.200 0.015 0.000 0.998 3 S CB 1.064 64.254 63.200 -0.015 0.000 0.953 3 S HN 0.622 nan 8.310 nan 0.000 0.547 4 E N 1.828 122.131 120.200 0.172 0.000 2.160 4 E HA -0.048 4.301 4.350 -0.001 0.000 0.195 4 E C 1.894 178.588 176.600 0.157 0.000 0.991 4 E CA 1.869 58.407 56.400 0.229 0.000 0.810 4 E CB -1.051 28.736 29.700 0.146 0.000 0.742 4 E HN 0.864 nan 8.360 nan 0.000 0.466 5 G N 0.023 108.866 108.800 0.070 0.000 2.403 5 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 5 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 5 G C 1.352 176.260 174.900 0.013 0.000 1.154 5 G CA 0.686 45.809 45.100 0.038 0.000 0.784 5 G HN 0.352 nan 8.290 nan 0.000 0.538 6 E N -0.222 119.946 120.200 -0.054 0.000 2.047 6 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 6 E C 2.190 178.726 176.600 -0.107 0.000 0.987 6 E CA 0.773 57.089 56.400 -0.139 0.000 0.799 6 E CB -0.252 29.284 29.700 -0.275 0.000 0.752 6 E HN 0.677 nan 8.360 nan 0.000 0.449 7 W N 1.793 123.103 121.300 0.017 0.000 2.325 7 W HA -0.220 4.440 4.660 -0.000 0.000 0.299 7 W C 2.458 179.002 176.519 0.042 0.000 1.215 7 W CA 0.937 58.296 57.345 0.023 0.000 1.244 7 W CB -0.050 29.421 29.460 0.019 0.000 1.140 7 W HN 0.152 nan 8.180 nan 0.000 0.523 8 Q N -0.009 119.942 119.800 0.252 0.000 2.079 8 Q HA -0.184 4.156 4.340 -0.001 0.000 0.200 8 Q C 2.172 178.281 176.000 0.181 0.000 0.974 8 Q CA 1.389 57.306 55.803 0.189 0.000 0.840 8 Q CB -0.642 28.166 28.738 0.116 0.000 0.898 8 Q HN 0.400 nan 8.270 nan 0.000 0.430 9 L N -0.060 121.237 121.223 0.124 0.000 2.191 9 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 9 L C 2.206 179.194 176.870 0.196 0.000 1.103 9 L CA 0.558 55.473 54.840 0.126 0.000 0.769 9 L CB -0.231 41.853 42.059 0.042 0.000 0.908 9 L HN 0.094 nan 8.230 nan 0.000 0.438 10 V N -0.288 119.740 119.914 0.190 0.000 2.407 10 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 10 V C 2.138 178.398 176.094 0.278 0.000 1.041 10 V CA 1.210 63.645 62.300 0.226 0.000 1.040 10 V CB -0.070 31.868 31.823 0.191 0.000 0.671 10 V HN 0.340 nan 8.190 nan 0.000 0.455 11 L N -0.738 120.653 121.223 0.279 0.000 2.395 11 L HA -0.053 4.287 4.340 -0.001 0.000 0.218 11 L C 2.386 179.389 176.870 0.221 0.000 1.130 11 L CA 0.901 55.892 54.840 0.252 0.000 0.826 11 L CB -0.569 41.611 42.059 0.201 0.000 0.941 11 L HN 0.438 nan 8.230 nan 0.000 0.451 12 H N 0.147 119.298 119.070 0.136 0.000 2.333 12 H HA -0.103 4.453 4.556 -0.001 0.000 0.302 12 H C 2.017 177.379 175.328 0.056 0.000 1.075 12 H CA 1.816 57.916 56.048 0.085 0.000 1.348 12 H CB 0.160 29.968 29.762 0.076 0.000 1.393 12 H HN 0.080 nan 8.280 nan 0.000 0.509 13 V N -0.957 119.021 119.914 0.106 0.000 2.358 13 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 13 V C 2.457 178.450 176.094 -0.169 0.000 1.047 13 V CA 1.597 63.861 62.300 -0.060 0.000 1.035 13 V CB -1.130 30.739 31.823 0.077 0.000 0.658 13 V HN 0.546 nan 8.190 nan 0.000 0.452 14 W N 1.324 122.533 121.300 -0.151 0.000 2.325 14 W HA -0.250 4.409 4.660 -0.000 0.000 0.299 14 W C 2.558 178.948 176.519 -0.214 0.000 1.215 14 W CA 2.298 59.539 57.345 -0.173 0.000 1.244 14 W CB -0.131 29.284 29.460 -0.076 0.000 1.140 14 W HN 0.377 nan 8.180 nan 0.000 0.523 15 A N 0.698 123.447 122.820 -0.117 0.000 1.940 15 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 15 A C 1.997 179.393 177.584 -0.314 0.000 1.176 15 A CA 1.784 53.709 52.037 -0.188 0.000 0.631 15 A CB -0.612 18.298 19.000 -0.151 0.000 0.814 15 A HN 0.130 nan 8.150 nan 0.000 0.446 16 K N -0.216 119.940 120.400 -0.407 0.000 2.025 16 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 16 K C 1.998 178.301 176.600 -0.495 0.000 1.049 16 K CA 1.285 57.330 56.287 -0.404 0.000 0.933 16 K CB -1.229 30.956 32.500 -0.525 0.000 0.714 16 K HN 0.326 nan 8.250 nan 0.000 0.438 17 V N 2.458 121.864 119.914 -0.847 0.000 2.278 17 V HA -0.263 3.857 4.120 -0.001 0.000 0.251 17 V C 2.169 177.738 176.094 -0.874 0.000 1.062 17 V CA 1.925 63.466 62.300 -1.265 0.000 1.038 17 V CB -0.570 30.291 31.823 -1.604 0.000 0.646 17 V HN 0.410 nan 8.190 nan 0.000 0.447 18 E N -0.050 119.721 120.200 -0.716 0.000 2.331 18 E HA -0.201 4.149 4.350 -0.001 0.000 0.199 18 E C 2.188 178.654 176.600 -0.224 0.000 1.008 18 E CA 1.015 57.172 56.400 -0.404 0.000 0.843 18 E CB -0.289 29.245 29.700 -0.277 0.000 0.761 18 E HN 0.660 nan 8.360 nan 0.000 0.507 19 A N 1.293 123.998 122.820 -0.191 0.000 2.067 19 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 19 A C 1.163 178.725 177.584 -0.036 0.000 1.158 19 A CA 1.140 53.126 52.037 -0.084 0.000 0.661 19 A CB 0.245 19.218 19.000 -0.045 0.000 0.801 19 A HN 0.083 nan 8.150 nan 0.000 0.452 20 D N -1.137 119.260 120.400 -0.005 0.000 2.621 20 D HA 0.338 4.977 4.640 -0.001 0.000 0.274 20 D C 0.738 177.096 176.300 0.096 0.000 1.215 20 D CA -0.250 53.790 54.000 0.066 0.000 0.810 20 D CB 0.428 41.302 40.800 0.122 0.000 1.248 20 D HN -0.096 nan 8.370 nan 0.000 0.517 21 V N 1.438 121.336 119.914 -0.025 0.000 2.343 21 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 21 V C 2.535 178.632 176.094 0.006 0.000 1.051 21 V CA 2.178 64.447 62.300 -0.051 0.000 1.036 21 V CB -0.604 31.179 31.823 -0.067 0.000 0.654 21 V HN 0.538 nan 8.190 nan 0.000 0.451 22 A N 0.438 123.259 122.820 0.002 0.000 1.930 22 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 22 A C 2.394 179.967 177.584 -0.018 0.000 1.175 22 A CA 1.687 53.719 52.037 -0.007 0.000 0.627 22 A CB -1.055 17.939 19.000 -0.010 0.000 0.815 22 A HN 0.512 nan 8.150 nan 0.000 0.443 23 G N -0.955 107.832 108.800 -0.021 0.000 2.421 23 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 23 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 23 G C 1.385 176.209 174.900 -0.127 0.000 1.171 23 G CA 1.277 46.324 45.100 -0.088 0.000 0.775 23 G HN 0.669 nan 8.290 nan 0.000 0.543 24 H N 0.148 119.159 119.070 -0.098 0.000 2.387 24 H HA 0.044 4.600 4.556 -0.001 0.000 0.299 24 H C 2.818 178.091 175.328 -0.092 0.000 1.090 24 H CA 1.289 57.275 56.048 -0.104 0.000 1.332 24 H CB -0.309 29.360 29.762 -0.156 0.000 1.386 24 H HN 0.364 nan 8.280 nan 0.000 0.516 25 G N -0.066 108.759 108.800 0.041 0.000 2.418 25 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 25 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 25 G C 1.589 176.450 174.900 -0.065 0.000 1.158 25 G CA 0.804 45.895 45.100 -0.015 0.000 0.771 25 G HN 0.406 nan 8.290 nan 0.000 0.545 26 Q N -0.035 119.721 119.800 -0.073 0.000 1.993 26 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 26 Q C 2.215 178.146 176.000 -0.114 0.000 0.984 26 Q CA 1.688 57.430 55.803 -0.103 0.000 0.837 26 Q CB -0.137 28.547 28.738 -0.090 0.000 0.902 26 Q HN 0.312 nan 8.270 nan 0.000 0.423 27 D N 0.365 120.702 120.400 -0.105 0.000 2.126 27 D HA -0.214 4.425 4.640 -0.001 0.000 0.190 27 D C 1.837 178.084 176.300 -0.087 0.000 1.001 27 D CA 1.435 55.377 54.000 -0.097 0.000 0.841 27 D CB -0.305 40.429 40.800 -0.110 0.000 0.949 27 D HN 0.332 nan 8.370 nan 0.000 0.446 28 I N 0.226 120.755 120.570 -0.068 0.000 2.163 28 I HA -0.258 3.911 4.170 -0.001 0.000 0.243 28 I C 2.431 178.438 176.117 -0.183 0.000 1.085 28 I CA 0.786 62.047 61.300 -0.065 0.000 1.347 28 I CB -0.153 37.841 38.000 -0.009 0.000 1.044 28 I HN 0.035 nan 8.210 nan 0.000 0.408 29 L N 0.064 121.123 121.223 -0.274 0.000 2.093 29 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 29 L C 2.478 178.923 176.870 -0.709 0.000 1.085 29 L CA 1.328 55.814 54.840 -0.590 0.000 0.755 29 L CB -0.304 41.452 42.059 -0.505 0.000 0.904 29 L HN 0.234 nan 8.230 nan 0.000 0.435 30 I N -0.593 119.789 120.570 -0.313 0.000 2.315 30 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 30 I C 2.763 178.803 176.117 -0.128 0.000 1.117 30 I CA 0.601 61.821 61.300 -0.134 0.000 1.404 30 I CB -0.235 37.719 38.000 -0.078 0.000 1.071 30 I HN 0.225 nan 8.210 nan 0.000 0.419 31 R N 1.649 122.057 120.500 -0.154 0.000 2.091 31 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 31 R C 2.095 178.315 176.300 -0.134 0.000 1.136 31 R CA 1.792 57.802 56.100 -0.150 0.000 0.959 31 R CB -1.179 29.046 30.300 -0.125 0.000 0.856 31 R HN 0.306 nan 8.270 nan 0.000 0.437 32 L N -0.126 120.992 121.223 -0.176 0.000 2.017 32 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 32 L C 1.961 178.843 176.870 0.020 0.000 1.073 32 L CA 1.781 56.557 54.840 -0.105 0.000 0.745 32 L CB -0.676 41.237 42.059 -0.243 0.000 0.894 32 L HN 0.088 nan 8.230 nan 0.000 0.432 33 F N 0.390 120.324 119.950 -0.027 0.000 2.102 33 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 33 F C 2.424 178.182 175.800 -0.070 0.000 1.105 33 F CA 1.231 59.208 58.000 -0.040 0.000 1.239 33 F CB -1.190 37.766 39.000 -0.073 0.000 0.991 33 F HN 0.076 nan 8.300 nan 0.000 0.474 34 K N 0.007 120.465 120.400 0.098 0.000 2.026 34 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 34 K C 2.250 178.792 176.600 -0.097 0.000 1.048 34 K CA 1.783 58.061 56.287 -0.015 0.000 0.929 34 K CB -0.639 31.825 32.500 -0.060 0.000 0.713 34 K HN 0.143 nan 8.250 nan 0.000 0.439 35 S N 0.150 115.748 115.700 -0.169 0.000 2.356 35 S HA -0.093 4.377 4.470 -0.001 0.000 0.223 35 S C 0.694 174.957 174.600 -0.561 0.000 1.032 35 S CA 0.939 58.902 58.200 -0.395 0.000 1.005 35 S CB -0.148 62.761 63.200 -0.485 0.000 0.867 35 S HN 0.348 nan 8.310 nan 0.000 0.449 36 H N 0.137 119.084 119.070 -0.204 0.000 2.645 36 H HA 0.259 4.814 4.556 -0.001 0.000 0.257 36 H C -2.330 172.953 175.328 -0.075 0.000 1.269 36 H CA -1.776 54.114 56.048 -0.263 0.000 1.409 36 H CB 1.037 30.455 29.762 -0.574 0.000 1.434 36 H HN 0.212 nan 8.280 nan 0.000 0.505 37 P HA -0.158 nan 4.420 nan 0.000 0.223 37 P C 1.751 179.093 177.300 0.070 0.000 1.151 37 P CA 0.854 63.989 63.100 0.059 0.000 0.787 37 P CB 0.406 32.114 31.700 0.013 0.000 0.788 38 E N 0.264 120.512 120.200 0.080 0.000 2.209 38 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 38 E C 1.385 178.052 176.600 0.111 0.000 0.993 38 E CA 2.082 58.551 56.400 0.115 0.000 0.819 38 E CB -1.630 28.176 29.700 0.177 0.000 0.745 38 E HN 0.311 nan 8.360 nan 0.000 0.477 39 T N 0.058 114.632 114.554 0.033 0.000 2.821 39 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 39 T C 2.000 176.916 174.700 0.360 0.000 1.046 39 T CA 1.040 63.192 62.100 0.087 0.000 1.139 39 T CB -0.472 68.479 68.868 0.139 0.000 0.871 39 T HN 0.143 nan 8.240 nan 0.000 0.454 40 L N 1.650 122.987 121.223 0.191 0.000 2.187 40 L HA 0.010 4.350 4.340 -0.001 0.000 0.213 40 L C 2.288 179.226 176.870 0.115 0.000 1.100 40 L CA 1.595 56.371 54.840 -0.106 0.000 0.765 40 L CB -0.883 40.938 42.059 -0.397 0.000 0.904 40 L HN 0.342 nan 8.230 nan 0.000 0.437 41 E N -0.911 119.373 120.200 0.139 0.000 2.268 41 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 41 E C 1.663 178.347 176.600 0.140 0.000 0.995 41 E CA 0.429 56.905 56.400 0.127 0.000 0.836 41 E CB 0.063 29.838 29.700 0.125 0.000 0.763 41 E HN 0.411 nan 8.360 nan 0.000 0.491 42 K N 0.102 120.614 120.400 0.186 0.000 2.439 42 K HA -0.018 4.302 4.320 -0.001 0.000 0.197 42 K C -0.035 176.454 176.600 -0.185 0.000 1.041 42 K CA 0.474 56.770 56.287 0.016 0.000 0.970 42 K CB 0.055 32.553 32.500 -0.002 0.000 0.773 42 K HN 0.055 nan 8.250 nan 0.000 0.479 43 F N 1.563 121.522 119.950 0.016 0.000 2.313 43 F HA 0.121 4.647 4.527 -0.001 0.000 0.369 43 F C 1.120 176.826 175.800 -0.156 0.000 1.109 43 F CA -0.675 57.267 58.000 -0.095 0.000 1.132 43 F CB 1.037 40.029 39.000 -0.013 0.000 1.291 43 F HN -0.155 nan 8.300 nan 0.000 0.496 44 D N 1.462 121.831 120.400 -0.053 0.000 2.117 44 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 44 D C 2.308 178.554 176.300 -0.089 0.000 0.987 44 D CA 1.186 55.156 54.000 -0.050 0.000 0.829 44 D CB -0.025 40.736 40.800 -0.066 0.000 0.961 44 D HN 0.468 nan 8.370 nan 0.000 0.460 45 R N -0.724 119.625 120.500 -0.253 0.000 2.119 45 R HA -0.164 4.176 4.340 -0.001 0.000 0.246 45 R C 1.689 177.802 176.300 -0.312 0.000 1.146 45 R CA 1.370 57.206 56.100 -0.440 0.000 0.962 45 R CB -0.110 29.626 30.300 -0.939 0.000 0.863 45 R HN 0.177 nan 8.270 nan 0.000 0.442 46 F N -0.440 119.600 119.950 0.151 0.000 2.678 46 F HA 0.217 4.744 4.527 -0.001 0.000 0.291 46 F C 1.848 177.599 175.800 -0.082 0.000 1.123 46 F CA -0.164 57.840 58.000 0.006 0.000 1.395 46 F CB -0.410 38.466 39.000 -0.208 0.000 1.121 46 F HN -0.144 nan 8.300 nan 0.000 0.592 47 K N 0.560 121.041 120.400 0.134 0.000 2.097 47 K HA -0.320 4.000 4.320 -0.001 0.000 0.223 47 K C 2.169 178.780 176.600 0.019 0.000 1.049 47 K CA 2.449 58.777 56.287 0.068 0.000 0.956 47 K CB -0.535 32.025 32.500 0.098 0.000 0.746 47 K HN 0.444 nan 8.250 nan 0.000 0.461 48 H N 0.205 119.278 119.070 0.004 0.000 2.518 48 H HA -0.045 4.510 4.556 -0.001 0.000 0.289 48 H C 0.313 175.642 175.328 0.001 0.000 1.051 48 H CA 0.468 56.518 56.048 0.003 0.000 1.280 48 H CB -0.979 28.789 29.762 0.010 0.000 1.380 48 H HN 0.144 nan 8.280 nan 0.000 0.566 49 L N 1.903 122.700 121.223 -0.709 0.000 2.534 49 L HA -0.008 4.332 4.340 -0.001 0.000 0.271 49 L C 1.307 178.047 176.870 -0.216 0.000 1.178 49 L CA 0.251 54.817 54.840 -0.456 0.000 0.907 49 L CB 0.611 42.442 42.059 -0.379 0.000 1.164 49 L HN 0.141 nan 8.230 nan 0.000 0.482 50 K N 0.908 121.229 120.400 -0.133 0.000 2.276 50 K HA 0.066 4.385 4.320 -0.001 0.000 0.198 50 K C 0.711 177.273 176.600 -0.064 0.000 1.052 50 K CA 0.627 56.868 56.287 -0.076 0.000 0.984 50 K CB 0.412 32.888 32.500 -0.040 0.000 0.836 50 K HN 0.812 nan 8.250 nan 0.000 0.490 51 T N -2.690 111.827 114.554 -0.063 0.000 2.888 51 T HA 0.206 4.555 4.350 -0.001 0.000 0.288 51 T C 0.752 175.423 174.700 -0.049 0.000 1.063 51 T CA -0.903 61.169 62.100 -0.047 0.000 1.010 51 T CB 2.035 70.882 68.868 -0.035 0.000 1.214 51 T HN 0.054 nan 8.240 nan 0.000 0.533 52 E N -0.072 120.106 120.200 -0.038 0.000 2.204 52 E HA -0.022 4.328 4.350 -0.001 0.000 0.194 52 E C 2.067 178.644 176.600 -0.039 0.000 0.989 52 E CA 0.978 57.357 56.400 -0.035 0.000 0.824 52 E CB -0.433 29.247 29.700 -0.034 0.000 0.756 52 E HN 0.730 nan 8.360 nan 0.000 0.477 53 A N 0.846 123.645 122.820 -0.036 0.000 1.929 53 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 53 A C 1.861 179.424 177.584 -0.035 0.000 1.176 53 A CA 1.127 53.145 52.037 -0.033 0.000 0.628 53 A CB -0.262 18.723 19.000 -0.026 0.000 0.816 53 A HN 0.261 nan 8.150 nan 0.000 0.444 54 E N -0.657 119.519 120.200 -0.041 0.000 2.150 54 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 54 E C 2.003 178.567 176.600 -0.060 0.000 0.985 54 E CA 1.125 57.498 56.400 -0.044 0.000 0.814 54 E CB -0.209 29.456 29.700 -0.059 0.000 0.752 54 E HN 0.645 nan 8.360 nan 0.000 0.466 55 M N 0.324 119.881 119.600 -0.072 0.000 2.132 55 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 55 M C 2.178 178.431 176.300 -0.078 0.000 1.065 55 M CA 1.437 56.685 55.300 -0.087 0.000 1.122 55 M CB -0.080 32.488 32.600 -0.054 0.000 1.365 55 M HN -0.102 nan 8.290 nan 0.000 0.411 56 K N 0.320 120.684 120.400 -0.059 0.000 2.063 56 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 56 K C 1.856 178.429 176.600 -0.045 0.000 1.048 56 K CA 1.545 57.799 56.287 -0.055 0.000 0.928 56 K CB -0.212 32.260 32.500 -0.047 0.000 0.713 56 K HN 0.305 nan 8.250 nan 0.000 0.442 57 A N 0.559 123.359 122.820 -0.034 0.000 2.168 57 A HA -0.019 4.301 4.320 -0.001 0.000 0.215 57 A C 0.997 178.577 177.584 -0.008 0.000 1.152 57 A CA 0.344 52.371 52.037 -0.018 0.000 0.716 57 A CB -0.116 18.879 19.000 -0.008 0.000 0.794 57 A HN 0.199 nan 8.150 nan 0.000 0.465 58 S N -0.202 115.487 115.700 -0.019 0.000 2.488 58 S HA 0.178 4.648 4.470 -0.001 0.000 0.278 58 S C 0.932 175.533 174.600 0.001 0.000 1.259 58 S CA -0.048 58.154 58.200 0.004 0.000 1.061 58 S CB 0.835 64.021 63.200 -0.023 0.000 0.910 58 S HN 0.455 nan 8.310 nan 0.000 0.491 59 E N 4.010 124.233 120.200 0.038 0.000 2.072 59 E HA -0.061 4.288 4.350 -0.001 0.000 0.190 59 E C 1.201 177.841 176.600 0.068 0.000 0.982 59 E CA 1.573 57.997 56.400 0.041 0.000 0.803 59 E CB -0.184 29.547 29.700 0.050 0.000 0.755 59 E HN 0.837 nan 8.360 nan 0.000 0.453 60 D N -0.573 119.902 120.400 0.125 0.000 2.106 60 D HA -0.181 4.459 4.640 -0.001 0.000 0.191 60 D C 1.779 178.189 176.300 0.183 0.000 0.997 60 D CA 1.127 55.263 54.000 0.226 0.000 0.834 60 D CB -0.236 40.799 40.800 0.392 0.000 0.956 60 D HN 0.174 nan 8.370 nan 0.000 0.448 61 L N 0.971 122.147 121.223 -0.079 0.000 2.043 61 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 61 L C 1.999 178.778 176.870 -0.153 0.000 1.075 61 L CA 1.918 56.481 54.840 -0.461 0.000 0.752 61 L CB -0.585 41.125 42.059 -0.581 0.000 0.891 61 L HN -0.045 nan 8.230 nan 0.000 0.432 62 K N -0.487 119.871 120.400 -0.070 0.000 2.097 62 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 62 K C 1.951 178.561 176.600 0.016 0.000 1.050 62 K CA 1.484 57.750 56.287 -0.035 0.000 0.938 62 K CB -0.081 32.405 32.500 -0.024 0.000 0.718 62 K HN 0.367 nan 8.250 nan 0.000 0.442 63 K N -0.728 119.714 120.400 0.070 0.000 2.097 63 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 63 K C 2.186 178.861 176.600 0.125 0.000 1.050 63 K CA 1.623 57.968 56.287 0.097 0.000 0.938 63 K CB -0.459 32.121 32.500 0.133 0.000 0.718 63 K HN 0.329 nan 8.250 nan 0.000 0.442 64 H N 0.934 120.073 119.070 0.115 0.000 2.389 64 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 64 H C 2.099 177.488 175.328 0.102 0.000 1.081 64 H CA 1.699 57.846 56.048 0.165 0.000 1.345 64 H CB -0.442 29.499 29.762 0.298 0.000 1.393 64 H HN 0.290 nan 8.280 nan 0.000 0.520 65 G N -0.435 108.328 108.800 -0.062 0.000 2.432 65 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.219 65 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.219 65 G C 1.798 176.652 174.900 -0.077 0.000 1.135 65 G CA 0.995 46.033 45.100 -0.104 0.000 0.767 65 G HN 0.378 nan 8.290 nan 0.000 0.550 66 V N 0.830 120.721 119.914 -0.039 0.000 2.358 66 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 66 V C 3.132 179.218 176.094 -0.013 0.000 1.047 66 V CA 2.252 64.544 62.300 -0.012 0.000 1.035 66 V CB -0.713 31.115 31.823 0.008 0.000 0.658 66 V HN 0.369 nan 8.190 nan 0.000 0.452 67 T N 0.088 114.620 114.554 -0.036 0.000 2.708 67 T HA -0.179 4.171 4.350 -0.001 0.000 0.266 67 T C 1.963 176.635 174.700 -0.047 0.000 1.037 67 T CA 1.751 63.836 62.100 -0.024 0.000 1.146 67 T CB -0.250 68.618 68.868 -0.001 0.000 0.865 67 T HN 0.274 nan 8.240 nan 0.000 0.435 68 V N 1.561 121.384 119.914 -0.152 0.000 2.287 68 V HA -0.129 3.991 4.120 -0.001 0.000 0.248 68 V C 2.506 178.605 176.094 0.010 0.000 1.053 68 V CA 1.570 63.826 62.300 -0.073 0.000 1.027 68 V CB -0.659 31.105 31.823 -0.099 0.000 0.646 68 V HN 0.445 nan 8.190 nan 0.000 0.447 69 L N -0.520 120.726 121.223 0.038 0.000 2.156 69 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 69 L C 2.588 179.568 176.870 0.183 0.000 1.095 69 L CA 1.631 56.564 54.840 0.155 0.000 0.770 69 L CB -0.939 41.198 42.059 0.130 0.000 0.914 69 L HN 0.386 nan 8.230 nan 0.000 0.439 70 T N 0.129 114.742 114.554 0.098 0.000 2.737 70 T HA -0.143 4.206 4.350 -0.001 0.000 0.265 70 T C 2.056 176.795 174.700 0.066 0.000 1.038 70 T CA 1.327 63.484 62.100 0.095 0.000 1.144 70 T CB -0.176 68.727 68.868 0.058 0.000 0.866 70 T HN 0.433 nan 8.240 nan 0.000 0.434 71 A N 1.180 124.023 122.820 0.038 0.000 1.933 71 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 71 A C 2.236 179.782 177.584 -0.063 0.000 1.175 71 A CA 1.259 53.301 52.037 0.009 0.000 0.628 71 A CB -0.748 18.268 19.000 0.028 0.000 0.814 71 A HN 0.396 nan 8.150 nan 0.000 0.444 72 L N -0.001 121.162 121.223 -0.101 0.000 2.027 72 L HA 0.054 4.394 4.340 -0.001 0.000 0.206 72 L C 2.424 179.082 176.870 -0.353 0.000 1.074 72 L CA 2.246 56.914 54.840 -0.286 0.000 0.745 72 L CB -1.169 40.719 42.059 -0.285 0.000 0.898 72 L HN 0.293 nan 8.230 nan 0.000 0.433 73 G N -0.872 107.832 108.800 -0.161 0.000 2.442 73 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.219 73 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.219 73 G C 1.565 176.365 174.900 -0.166 0.000 1.141 73 G CA 0.829 45.810 45.100 -0.197 0.000 0.763 73 G HN 0.630 nan 8.290 nan 0.000 0.554 74 A N 0.114 122.890 122.820 -0.073 0.000 2.067 74 A HA 0.196 4.515 4.320 -0.001 0.000 0.219 74 A C 2.336 179.873 177.584 -0.078 0.000 1.158 74 A CA 0.929 52.934 52.037 -0.053 0.000 0.661 74 A CB -0.210 18.783 19.000 -0.013 0.000 0.801 74 A HN 0.404 nan 8.150 nan 0.000 0.452 75 I N -0.648 119.848 120.570 -0.123 0.000 2.333 75 I HA -0.154 4.016 4.170 -0.001 0.000 0.246 75 I C 2.185 178.246 176.117 -0.094 0.000 1.106 75 I CA 0.748 61.998 61.300 -0.084 0.000 1.411 75 I CB -0.162 37.737 38.000 -0.168 0.000 1.082 75 I HN 0.260 nan 8.210 nan 0.000 0.420 76 L N 0.382 121.469 121.223 -0.227 0.000 2.141 76 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 76 L C 2.261 178.982 176.870 -0.248 0.000 1.094 76 L CA 1.359 56.081 54.840 -0.196 0.000 0.763 76 L CB -0.532 41.292 42.059 -0.392 0.000 0.908 76 L HN 0.152 nan 8.230 nan 0.000 0.437 77 K N -0.266 120.005 120.400 -0.216 0.000 2.362 77 K HA -0.094 4.226 4.320 -0.001 0.000 0.200 77 K C 1.854 178.321 176.600 -0.221 0.000 1.046 77 K CA 0.509 56.689 56.287 -0.178 0.000 0.952 77 K CB 0.148 32.592 32.500 -0.093 0.000 0.753 77 K HN 0.067 nan 8.250 nan 0.000 0.466 78 K N 0.781 121.053 120.400 -0.213 0.000 2.288 78 K HA -0.019 4.301 4.320 -0.001 0.000 0.201 78 K C 0.216 176.605 176.600 -0.352 0.000 1.048 78 K CA 0.602 56.777 56.287 -0.188 0.000 0.956 78 K CB 0.049 32.513 32.500 -0.060 0.000 0.746 78 K HN 0.056 nan 8.250 nan 0.000 0.461 79 K N -0.658 119.268 120.400 -0.790 0.000 3.117 79 K HA -0.233 4.087 4.320 -0.001 0.000 0.269 79 K C 0.620 176.661 176.600 -0.931 0.000 1.098 79 K CA 0.273 55.512 56.287 -1.748 0.000 0.785 79 K CB -1.758 29.913 32.500 -1.382 0.000 1.242 79 K HN 0.483 nan 8.250 nan 0.000 0.491 80 G N -0.601 107.917 108.800 -0.471 0.000 2.259 80 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 80 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 80 G C -0.165 174.293 174.900 -0.737 0.000 1.001 80 G CA 0.159 45.025 45.100 -0.391 0.000 0.627 80 G HN 0.506 nan 8.290 nan 0.000 0.501 81 H N 1.360 120.198 119.070 -0.387 0.000 2.680 81 H HA 0.464 5.020 4.556 0.000 0.000 0.224 81 H C 1.364 176.579 175.328 -0.189 0.000 1.866 81 H CA 0.391 56.280 56.048 -0.265 0.000 1.302 81 H CB -0.408 29.248 29.762 -0.176 0.000 1.709 81 H HN 0.758 nan 8.280 nan 0.000 0.537 82 H N -0.023 119.078 119.070 0.052 0.000 2.784 82 H HA 0.049 4.604 4.556 -0.001 0.000 0.273 82 H C 1.043 176.400 175.328 0.048 0.000 1.112 82 H CA -0.022 56.050 56.048 0.041 0.000 1.162 82 H CB 0.615 30.399 29.762 0.035 0.000 1.586 82 H HN 0.459 nan 8.280 nan 0.000 0.548 83 E N 2.142 122.497 120.200 0.259 0.000 2.164 83 E HA -0.302 4.048 4.350 -0.001 0.000 0.206 83 E C 1.924 178.603 176.600 0.132 0.000 1.032 83 E CA 1.721 58.237 56.400 0.195 0.000 0.832 83 E CB -0.562 29.203 29.700 0.109 0.000 0.742 83 E HN 0.540 nan 8.360 nan 0.000 0.460 84 A N 1.488 124.372 122.820 0.106 0.000 1.873 84 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 84 A C 2.075 179.706 177.584 0.079 0.000 1.186 84 A CA 1.629 53.712 52.037 0.077 0.000 0.616 84 A CB -0.449 18.586 19.000 0.058 0.000 0.823 84 A HN 0.219 nan 8.150 nan 0.000 0.442 85 E N -0.381 119.874 120.200 0.091 0.000 2.160 85 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 85 E C 1.730 178.375 176.600 0.074 0.000 0.991 85 E CA 0.842 57.288 56.400 0.077 0.000 0.810 85 E CB -0.318 29.427 29.700 0.076 0.000 0.742 85 E HN 0.459 nan 8.360 nan 0.000 0.466 86 L N 0.549 121.819 121.223 0.078 0.000 2.217 86 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 86 L C 1.752 178.657 176.870 0.057 0.000 1.107 86 L CA 1.484 56.353 54.840 0.049 0.000 0.783 86 L CB -0.131 41.936 42.059 0.013 0.000 0.919 86 L HN -0.026 nan 8.230 nan 0.000 0.442 87 K N -0.150 120.289 120.400 0.066 0.000 2.001 87 K HA -0.161 4.158 4.320 -0.001 0.000 0.214 87 K C -0.507 176.135 176.600 0.069 0.000 1.050 87 K CA 2.070 58.395 56.287 0.063 0.000 0.934 87 K CB -1.326 31.207 32.500 0.056 0.000 0.718 87 K HN 0.307 nan 8.250 nan 0.000 0.443 88 P HA -0.154 nan 4.420 nan 0.000 0.221 88 P C 1.325 178.698 177.300 0.121 0.000 1.150 88 P CA 1.017 64.166 63.100 0.081 0.000 0.800 88 P CB 0.128 31.874 31.700 0.077 0.000 0.787 89 L N 0.267 121.565 121.223 0.126 0.000 2.044 89 L HA 0.070 4.410 4.340 -0.001 0.000 0.205 89 L C 2.523 179.515 176.870 0.204 0.000 1.075 89 L CA 1.897 56.835 54.840 0.163 0.000 0.747 89 L CB -1.456 40.655 42.059 0.087 0.000 0.903 89 L HN -0.112 nan 8.230 nan 0.000 0.435 90 A N -1.048 121.858 122.820 0.145 0.000 1.972 90 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 90 A C 2.309 180.007 177.584 0.190 0.000 1.169 90 A CA 1.798 53.970 52.037 0.225 0.000 0.635 90 A CB -0.671 18.429 19.000 0.167 0.000 0.810 90 A HN 0.670 nan 8.150 nan 0.000 0.446 91 Q N 0.293 120.154 119.800 0.101 0.000 2.083 91 Q HA -0.148 4.192 4.340 -0.001 0.000 0.198 91 Q C 2.213 178.178 176.000 -0.059 0.000 0.969 91 Q CA 2.045 57.852 55.803 0.006 0.000 0.838 91 Q CB -0.172 28.567 28.738 0.002 0.000 0.900 91 Q HN 0.768 nan 8.270 nan 0.000 0.436 92 S N -0.844 114.865 115.700 0.015 0.000 2.387 92 S HA -0.137 4.332 4.470 -0.001 0.000 0.226 92 S C 1.487 175.933 174.600 -0.255 0.000 1.026 92 S CA 1.089 59.196 58.200 -0.154 0.000 0.972 92 S CB -0.478 62.703 63.200 -0.032 0.000 0.814 92 S HN 0.501 nan 8.310 nan 0.000 0.477 93 H N 1.764 120.845 119.070 0.020 0.000 2.436 93 H HA 0.440 4.996 4.556 -0.001 0.000 0.294 93 H C 2.353 177.521 175.328 -0.267 0.000 1.048 93 H CA 0.989 57.097 56.048 0.100 0.000 1.353 93 H CB -0.478 29.453 29.762 0.281 0.000 1.414 93 H HN 0.585 nan 8.280 nan 0.000 0.536 94 A N -0.506 122.067 122.820 -0.412 0.000 1.975 94 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 94 A C 2.032 179.058 177.584 -0.929 0.000 1.170 94 A CA 1.590 52.920 52.037 -1.178 0.000 0.656 94 A CB -0.169 18.140 19.000 -1.151 0.000 0.821 94 A HN 0.392 nan 8.150 nan 0.000 0.449 95 T N -1.380 112.862 114.554 -0.520 0.000 3.042 95 T HA 0.091 4.441 4.350 -0.001 0.000 0.245 95 T C 1.905 176.393 174.700 -0.354 0.000 1.029 95 T CA 1.133 63.004 62.100 -0.382 0.000 1.120 95 T CB 0.155 68.874 68.868 -0.250 0.000 0.917 95 T HN 0.463 nan 8.240 nan 0.000 0.467 96 K N 0.034 120.168 120.400 -0.444 0.000 2.121 96 K HA 0.006 4.326 4.320 -0.001 0.000 0.203 96 K C 2.155 178.492 176.600 -0.438 0.000 1.041 96 K CA 0.605 56.607 56.287 -0.474 0.000 0.969 96 K CB 0.120 32.218 32.500 -0.670 0.000 0.799 96 K HN 0.252 nan 8.250 nan 0.000 0.456 97 H N 0.494 119.398 119.070 -0.278 0.000 2.415 97 H HA 0.144 4.699 4.556 -0.001 0.000 0.297 97 H C 0.007 175.189 175.328 -0.244 0.000 1.048 97 H CA 0.750 56.626 56.048 -0.287 0.000 1.365 97 H CB 0.238 29.758 29.762 -0.403 0.000 1.421 97 H HN -0.001 nan 8.280 nan 0.000 0.533 98 K N 0.387 120.648 120.400 -0.232 0.000 4.215 98 K HA -0.086 4.234 4.320 -0.001 0.000 0.318 98 K C -1.460 175.102 176.600 -0.064 0.000 1.077 98 K CA 0.127 56.258 56.287 -0.260 0.000 0.979 98 K CB -1.386 31.046 32.500 -0.113 0.000 1.497 98 K HN 0.160 nan 8.250 nan 0.000 0.436 99 I N 2.375 122.936 120.570 -0.016 0.000 2.355 99 I HA 0.314 4.483 4.170 -0.001 0.000 0.288 99 I C -1.929 174.350 176.117 0.269 0.000 0.999 99 I CA -2.724 58.664 61.300 0.147 0.000 1.163 99 I CB 1.036 39.228 38.000 0.320 0.000 1.316 99 I HN 0.072 nan 8.210 nan 0.000 0.454 100 P HA 0.200 nan 4.420 nan 0.000 0.271 100 P C 1.266 178.595 177.300 0.048 0.000 1.218 100 P CA -0.384 62.736 63.100 0.032 0.000 0.780 100 P CB 1.443 32.963 31.700 -0.300 0.000 0.901 101 I N 1.486 122.100 120.570 0.073 0.000 2.236 101 I HA -0.276 3.893 4.170 -0.001 0.000 0.249 101 I C 2.216 178.269 176.117 -0.107 0.000 1.102 101 I CA 1.857 63.125 61.300 -0.054 0.000 1.365 101 I CB -1.202 36.735 38.000 -0.105 0.000 1.051 101 I HN 0.471 nan 8.210 nan 0.000 0.420 102 K N 1.120 121.420 120.400 -0.167 0.000 2.034 102 K HA -0.245 4.074 4.320 -0.001 0.000 0.214 102 K C 2.141 178.468 176.600 -0.456 0.000 1.051 102 K CA 1.822 57.918 56.287 -0.318 0.000 0.931 102 K CB -0.562 31.761 32.500 -0.295 0.000 0.715 102 K HN 0.161 nan 8.250 nan 0.000 0.446 103 Y N 0.714 120.755 120.300 -0.432 0.000 2.256 103 Y HA -0.107 4.443 4.550 -0.001 0.000 0.288 103 Y C 1.998 177.860 175.900 -0.064 0.000 1.155 103 Y CA 0.844 58.794 58.100 -0.249 0.000 1.203 103 Y CB -0.579 37.919 38.460 0.063 0.000 0.980 103 Y HN 0.041 nan 8.280 nan 0.000 0.530 104 L N -0.572 120.723 121.223 0.119 0.000 2.201 104 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 104 L C 2.124 179.045 176.870 0.084 0.000 1.105 104 L CA 1.142 56.054 54.840 0.119 0.000 0.775 104 L CB -0.426 41.650 42.059 0.029 0.000 0.913 104 L HN 0.211 nan 8.230 nan 0.000 0.440 105 E N -0.239 119.949 120.200 -0.019 0.000 2.107 105 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 105 E C 2.145 178.831 176.600 0.144 0.000 0.982 105 E CA 0.910 57.322 56.400 0.019 0.000 0.809 105 E CB 0.009 29.671 29.700 -0.063 0.000 0.756 105 E HN 0.320 nan 8.360 nan 0.000 0.459 106 F N 0.833 120.768 119.950 -0.026 0.000 2.134 106 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 106 F C 2.288 178.089 175.800 0.002 0.000 1.097 106 F CA 0.553 58.462 58.000 -0.153 0.000 1.264 106 F CB -0.786 37.922 39.000 -0.486 0.000 1.001 106 F HN 0.022 nan 8.300 nan 0.000 0.479 107 I N -0.841 119.876 120.570 0.246 0.000 2.493 107 I HA -0.256 3.913 4.170 -0.001 0.000 0.254 107 I C 2.181 178.398 176.117 0.166 0.000 1.160 107 I CA 0.919 62.328 61.300 0.180 0.000 1.445 107 I CB -0.203 37.906 38.000 0.181 0.000 1.086 107 I HN -0.002 nan 8.210 nan 0.000 0.433 108 S N 0.317 116.123 115.700 0.176 0.000 2.399 108 S HA -0.243 4.226 4.470 -0.001 0.000 0.231 108 S C 1.825 176.526 174.600 0.169 0.000 1.022 108 S CA 1.572 59.870 58.200 0.162 0.000 0.983 108 S CB -0.243 63.051 63.200 0.156 0.000 0.803 108 S HN 0.581 nan 8.310 nan 0.000 0.480 109 E N 1.224 121.537 120.200 0.189 0.000 2.107 109 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 109 E C 2.077 178.793 176.600 0.193 0.000 0.982 109 E CA 0.880 57.398 56.400 0.196 0.000 0.809 109 E CB -0.221 29.619 29.700 0.233 0.000 0.756 109 E HN 0.467 nan 8.360 nan 0.000 0.459 110 A N 0.945 123.866 122.820 0.168 0.000 1.969 110 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 110 A C 2.107 179.779 177.584 0.146 0.000 1.169 110 A CA 0.920 53.035 52.037 0.130 0.000 0.635 110 A CB -0.450 18.588 19.000 0.064 0.000 0.810 110 A HN 0.319 nan 8.150 nan 0.000 0.445 111 I N -0.492 120.163 120.570 0.142 0.000 2.252 111 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 111 I C 2.171 178.364 176.117 0.126 0.000 1.102 111 I CA 1.184 62.566 61.300 0.137 0.000 1.385 111 I CB -0.190 37.901 38.000 0.151 0.000 1.064 111 I HN 0.267 nan 8.210 nan 0.000 0.414 112 I N -0.084 120.590 120.570 0.173 0.000 2.493 112 I HA -0.312 3.858 4.170 -0.001 0.000 0.254 112 I C 2.518 178.741 176.117 0.176 0.000 1.160 112 I CA 1.314 62.744 61.300 0.218 0.000 1.445 112 I CB -0.391 37.781 38.000 0.287 0.000 1.086 112 I HN 0.331 nan 8.210 nan 0.000 0.433 113 H N 0.114 119.243 119.070 0.098 0.000 2.372 113 H HA -0.065 4.491 4.556 -0.001 0.000 0.301 113 H C 2.119 177.494 175.328 0.077 0.000 1.065 113 H CA 1.487 57.589 56.048 0.090 0.000 1.364 113 H CB 0.108 29.903 29.762 0.055 0.000 1.406 113 H HN 0.016 nan 8.280 nan 0.000 0.521 114 V N 0.949 120.934 119.914 0.119 0.000 2.427 114 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 114 V C 2.510 178.577 176.094 -0.044 0.000 1.051 114 V CA 1.544 63.877 62.300 0.055 0.000 1.048 114 V CB -0.466 31.411 31.823 0.089 0.000 0.666 114 V HN 0.446 nan 8.190 nan 0.000 0.456 115 L N -0.592 120.557 121.223 -0.123 0.000 2.093 115 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 115 L C 2.561 179.250 176.870 -0.301 0.000 1.085 115 L CA 1.903 56.580 54.840 -0.271 0.000 0.755 115 L CB -0.893 40.650 42.059 -0.859 0.000 0.904 115 L HN 0.440 nan 8.230 nan 0.000 0.435 116 H N 0.381 119.259 119.070 -0.320 0.000 2.319 116 H HA -0.156 4.400 4.556 0.000 0.000 0.299 116 H C 2.421 177.697 175.328 -0.087 0.000 1.092 116 H CA 2.079 58.127 56.048 -0.001 0.000 1.302 116 H CB 0.081 29.895 29.762 0.087 0.000 1.373 116 H HN 0.147 nan 8.280 nan 0.000 0.497 117 S N 0.209 115.827 115.700 -0.135 0.000 2.356 117 S HA -0.120 4.349 4.470 -0.001 0.000 0.223 117 S C 2.111 176.571 174.600 -0.233 0.000 1.032 117 S CA 1.413 59.494 58.200 -0.198 0.000 1.005 117 S CB -0.100 63.002 63.200 -0.165 0.000 0.867 117 S HN 0.452 nan 8.310 nan 0.000 0.449 118 R N 0.135 120.463 120.500 -0.286 0.000 2.127 118 R HA 0.087 4.426 4.340 -0.001 0.000 0.217 118 R C 0.299 176.217 176.300 -0.637 0.000 1.074 118 R CA 0.794 56.593 56.100 -0.501 0.000 0.991 118 R CB -0.017 29.859 30.300 -0.706 0.000 0.895 118 R HN 0.485 nan 8.270 nan 0.000 0.450 119 H N 0.061 119.086 119.070 -0.075 0.000 2.429 119 H HA 0.202 4.758 4.556 -0.001 0.000 0.237 119 H C -1.897 173.446 175.328 0.025 0.000 1.378 119 H CA -1.802 54.233 56.048 -0.023 0.000 1.170 119 H CB 0.947 30.698 29.762 -0.018 0.000 1.671 119 H HN 0.086 nan 8.280 nan 0.000 0.541 120 P HA -0.111 nan 4.420 nan 0.000 0.217 120 P C 1.855 179.203 177.300 0.080 0.000 1.150 120 P CA 1.148 64.246 63.100 -0.004 0.000 0.832 120 P CB 0.045 31.681 31.700 -0.108 0.000 0.787 121 G N -0.436 108.416 108.800 0.087 0.000 2.448 121 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.218 121 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.218 121 G C 1.408 176.393 174.900 0.142 0.000 1.135 121 G CA 0.347 45.502 45.100 0.092 0.000 0.784 121 G HN 0.249 nan 8.290 nan 0.000 0.543 122 N N -0.656 118.171 118.700 0.211 0.000 2.203 122 N HA 0.142 4.882 4.740 -0.001 0.000 0.207 122 N C -0.668 175.046 175.510 0.341 0.000 1.130 122 N CA -0.233 52.972 53.050 0.258 0.000 0.861 122 N CB 0.621 39.265 38.487 0.261 0.000 1.005 122 N HN 0.230 nan 8.380 nan 0.000 0.507 123 F N 1.034 121.051 119.950 0.113 0.000 2.679 123 F HA 0.451 4.978 4.527 -0.001 0.000 0.354 123 F C 0.919 176.790 175.800 0.117 0.000 1.423 123 F CA -0.968 57.105 58.000 0.123 0.000 1.141 123 F CB 0.049 39.143 39.000 0.156 0.000 1.168 123 F HN -0.196 nan 8.300 nan 0.000 0.530 124 G N 0.397 109.215 108.800 0.030 0.000 2.683 124 G HA2 0.337 4.297 3.960 -0.001 0.000 0.260 124 G HA3 0.337 4.297 3.960 -0.001 0.000 0.260 124 G C 1.102 175.923 174.900 -0.131 0.000 1.238 124 G CA -0.014 45.077 45.100 -0.015 0.000 0.934 124 G HN 0.536 nan 8.290 nan 0.000 0.534 125 A N -0.141 122.630 122.820 -0.081 0.000 1.903 125 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 125 A C 2.059 179.556 177.584 -0.146 0.000 1.191 125 A CA 2.485 54.455 52.037 -0.111 0.000 0.638 125 A CB -0.627 18.337 19.000 -0.060 0.000 0.823 125 A HN 0.569 nan 8.150 nan 0.000 0.451 126 D N -0.287 120.047 120.400 -0.111 0.000 2.117 126 D HA -0.035 4.604 4.640 -0.001 0.000 0.197 126 D C 2.238 178.450 176.300 -0.147 0.000 0.987 126 D CA 1.588 55.523 54.000 -0.108 0.000 0.829 126 D CB -0.511 40.245 40.800 -0.073 0.000 0.961 126 D HN 0.453 nan 8.370 nan 0.000 0.460 127 A N 0.612 123.330 122.820 -0.171 0.000 1.930 127 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 127 A C 2.125 179.473 177.584 -0.394 0.000 1.175 127 A CA 1.686 53.615 52.037 -0.180 0.000 0.627 127 A CB -0.648 18.304 19.000 -0.079 0.000 0.815 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 Q N -0.606 118.779 119.800 -0.692 0.000 2.167 128 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 128 Q C 1.971 177.801 176.000 -0.285 0.000 0.970 128 Q CA 1.443 56.767 55.803 -0.799 0.000 0.855 128 Q CB -0.462 27.863 28.738 -0.689 0.000 0.911 128 Q HN 0.573 nan 8.270 nan 0.000 0.438 129 G N 0.056 108.731 108.800 -0.210 0.000 2.408 129 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 129 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 129 G C 1.403 176.232 174.900 -0.119 0.000 1.150 129 G CA 0.680 45.703 45.100 -0.127 0.000 0.776 129 G HN 0.467 nan 8.290 nan 0.000 0.542 130 A N 0.167 122.906 122.820 -0.134 0.000 1.929 130 A HA 0.111 4.431 4.320 -0.001 0.000 0.216 130 A C 2.259 179.773 177.584 -0.118 0.000 1.176 130 A CA 2.013 53.963 52.037 -0.145 0.000 0.628 130 A CB -0.286 18.639 19.000 -0.125 0.000 0.816 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 M N 0.571 120.157 119.600 -0.023 0.000 2.132 131 M HA -0.077 4.403 4.480 -0.001 0.000 0.263 131 M C 1.673 178.001 176.300 0.046 0.000 1.065 131 M CA 2.111 57.459 55.300 0.080 0.000 1.122 131 M CB -0.802 31.991 32.600 0.321 0.000 1.365 131 M HN 0.499 nan 8.290 nan 0.000 0.411 132 N N -0.067 118.652 118.700 0.031 0.000 2.166 132 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 132 N C 1.729 177.235 175.510 -0.007 0.000 1.019 132 N CA 1.731 54.800 53.050 0.032 0.000 0.856 132 N CB -0.173 38.324 38.487 0.017 0.000 0.993 132 N HN 0.452 nan 8.380 nan 0.000 0.426 133 K N -0.433 119.930 120.400 -0.062 0.000 2.057 133 K HA -0.032 4.288 4.320 -0.001 0.000 0.207 133 K C 1.860 178.399 176.600 -0.102 0.000 1.049 133 K CA 1.250 57.480 56.287 -0.096 0.000 0.931 133 K CB -0.261 32.141 32.500 -0.164 0.000 0.714 133 K HN 0.289 nan 8.250 nan 0.000 0.440 134 A N 0.784 123.514 122.820 -0.149 0.000 1.930 134 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 134 A C 2.028 179.645 177.584 0.055 0.000 1.175 134 A CA 1.145 53.114 52.037 -0.113 0.000 0.627 134 A CB -0.462 18.452 19.000 -0.143 0.000 0.815 134 A HN 0.281 nan 8.150 nan 0.000 0.443 135 L N -0.894 120.362 121.223 0.056 0.000 2.109 135 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 135 L C 2.539 179.508 176.870 0.165 0.000 1.086 135 L CA 1.201 56.120 54.840 0.133 0.000 0.760 135 L CB -0.551 41.574 42.059 0.110 0.000 0.910 135 L HN 0.454 nan 8.230 nan 0.000 0.437 136 E N 0.153 120.401 120.200 0.080 0.000 2.077 136 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 136 E C 2.093 178.723 176.600 0.050 0.000 0.989 136 E CA 1.196 57.624 56.400 0.046 0.000 0.800 136 E CB -0.181 29.526 29.700 0.013 0.000 0.746 136 E HN 0.235 nan 8.360 nan 0.000 0.452 137 L N 0.886 122.154 121.223 0.076 0.000 1.989 137 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 137 L C 2.171 179.136 176.870 0.159 0.000 1.071 137 L CA 1.685 56.594 54.840 0.116 0.000 0.749 137 L CB -0.763 41.394 42.059 0.163 0.000 0.890 137 L HN 0.093 nan 8.230 nan 0.000 0.431 138 F N 0.547 120.509 119.950 0.020 0.000 2.091 138 F HA -0.259 4.268 4.527 0.000 0.000 0.299 138 F C 2.635 178.365 175.800 -0.116 0.000 1.103 138 F CA 2.051 59.997 58.000 -0.090 0.000 1.228 138 F CB -0.468 38.474 39.000 -0.097 0.000 0.984 138 F HN 0.053 nan 8.300 nan 0.000 0.477 139 R N 0.251 120.603 120.500 -0.247 0.000 2.081 139 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 139 R C 2.442 178.559 176.300 -0.305 0.000 1.131 139 R CA 1.700 57.572 56.100 -0.380 0.000 0.960 139 R CB -0.404 29.809 30.300 -0.145 0.000 0.856 139 R HN 0.351 nan 8.270 nan 0.000 0.436 140 K N 0.661 120.965 120.400 -0.160 0.000 2.057 140 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 140 K C 1.180 177.701 176.600 -0.132 0.000 1.050 140 K CA 1.972 58.188 56.287 -0.119 0.000 0.935 140 K CB 0.041 32.512 32.500 -0.049 0.000 0.715 140 K HN -0.028 nan 8.250 nan 0.000 0.439 141 D N 0.807 121.138 120.400 -0.114 0.000 2.144 141 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 141 D C 1.865 178.050 176.300 -0.192 0.000 0.978 141 D CA 0.724 54.675 54.000 -0.080 0.000 0.833 141 D CB 0.054 40.884 40.800 0.050 0.000 0.961 141 D HN 0.206 nan 8.370 nan 0.000 0.470 142 I N 0.772 121.105 120.570 -0.396 0.000 2.252 142 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 142 I C 2.281 178.112 176.117 -0.477 0.000 1.102 142 I CA 0.652 61.654 61.300 -0.498 0.000 1.385 142 I CB -0.704 36.796 38.000 -0.834 0.000 1.064 142 I HN -0.088 nan 8.210 nan 0.000 0.414 143 A N 0.941 123.505 122.820 -0.426 0.000 1.908 143 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 143 A C 2.554 180.081 177.584 -0.095 0.000 1.181 143 A CA 2.001 53.863 52.037 -0.292 0.000 0.627 143 A CB -0.741 18.142 19.000 -0.195 0.000 0.818 143 A HN 0.431 nan 8.150 nan 0.000 0.445 144 A N -0.630 122.143 122.820 -0.078 0.000 1.933 144 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 144 A C 2.037 179.637 177.584 0.026 0.000 1.175 144 A CA 2.139 54.166 52.037 -0.016 0.000 0.628 144 A CB -0.322 18.668 19.000 -0.017 0.000 0.814 144 A HN 0.375 nan 8.150 nan 0.000 0.444 145 K N -0.909 119.504 120.400 0.022 0.000 2.025 145 K HA -0.039 4.280 4.320 -0.001 0.000 0.207 145 K C 1.705 178.415 176.600 0.184 0.000 1.049 145 K CA 1.122 57.457 56.287 0.081 0.000 0.933 145 K CB -0.796 31.744 32.500 0.067 0.000 0.714 145 K HN 0.505 nan 8.250 nan 0.000 0.438 146 Y N 1.625 121.936 120.300 0.017 0.000 2.139 146 Y HA -0.241 4.307 4.550 -0.002 0.000 0.282 146 Y C 2.233 178.177 175.900 0.073 0.000 1.179 146 Y CA 1.143 59.291 58.100 0.080 0.000 1.161 146 Y CB -0.535 38.008 38.460 0.139 0.000 0.970 146 Y HN 0.108 nan 8.280 nan 0.000 0.511 147 K N 0.374 120.891 120.400 0.195 0.000 2.026 147 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 147 K C 1.941 178.583 176.600 0.071 0.000 1.048 147 K CA 1.853 58.199 56.287 0.099 0.000 0.929 147 K CB -0.154 32.380 32.500 0.057 0.000 0.713 147 K HN 0.364 nan 8.250 nan 0.000 0.439 148 E N 0.374 120.614 120.200 0.068 0.000 2.118 148 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 148 E C 1.894 178.521 176.600 0.044 0.000 0.992 148 E CA 1.112 57.540 56.400 0.048 0.000 0.804 148 E CB -0.010 29.717 29.700 0.045 0.000 0.741 148 E HN 0.324 nan 8.360 nan 0.000 0.458 149 L N -0.936 120.323 121.223 0.060 0.000 2.492 149 L HA 0.086 4.426 4.340 -0.001 0.000 0.223 149 L C 1.370 178.256 176.870 0.027 0.000 1.132 149 L CA 0.505 55.365 54.840 0.033 0.000 0.850 149 L CB 0.126 42.199 42.059 0.022 0.000 0.966 149 L HN 0.316 nan 8.230 nan 0.000 0.454 150 G N -1.017 107.813 108.800 0.050 0.000 2.131 150 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.201 150 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.201 150 G C 0.235 175.181 174.900 0.076 0.000 1.000 150 G CA 0.198 45.323 45.100 0.042 0.000 0.680 150 G HN 0.355 nan 8.290 nan 0.000 0.514 151 Y N 0.045 120.293 120.300 -0.086 0.000 2.512 151 Y HA 0.448 4.999 4.550 0.002 0.000 0.268 151 Y C 1.166 177.025 175.900 -0.069 0.000 1.102 151 Y CA 1.038 59.056 58.100 -0.138 0.000 1.261 151 Y CB 0.418 38.691 38.460 -0.311 0.000 1.250 151 Y HN 0.342 nan 8.280 nan 0.000 0.506 152 Q N 2.365 122.202 119.800 0.062 0.000 3.247 152 Q HA 0.187 4.527 4.340 -0.001 0.000 0.222 152 Q C -0.112 175.765 176.000 -0.205 0.000 1.619 152 Q CA 1.572 57.394 55.803 0.030 0.000 0.555 152 Q CB -0.971 27.768 28.738 0.001 0.000 0.929 152 Q HN 0.935 nan 8.270 nan 0.000 0.442 153 G N 0.000 108.739 108.800 -0.102 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.961 45.100 -0.232 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925