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 1mls_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTLL 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 -0.009 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 V N 1.921 121.827 119.914 -0.014 0.000 2.623 1 V HA 0.553 4.673 4.120 -0.001 0.000 0.304 1 V C -0.937 175.133 176.094 -0.039 0.000 1.054 1 V CA -0.597 61.705 62.300 0.003 0.000 0.882 1 V CB 2.074 33.905 31.823 0.015 0.000 1.002 1 V HN 0.705 nan 8.190 nan 0.000 0.424 2 L N 3.573 124.751 121.223 -0.074 0.000 2.399 2 L HA 0.586 4.925 4.340 -0.001 0.000 0.266 2 L C 0.900 177.712 176.870 -0.096 0.000 1.114 2 L CA 0.637 55.317 54.840 -0.266 0.000 0.804 2 L CB 1.775 43.296 42.059 -0.897 0.000 1.146 2 L HN 0.892 nan 8.230 nan 0.000 0.451 3 S N 0.199 115.837 115.700 -0.104 0.000 2.645 3 S HA 0.190 4.659 4.470 -0.001 0.000 0.266 3 S C 0.906 175.568 174.600 0.104 0.000 1.258 3 S CA -0.217 57.993 58.200 0.015 0.000 0.990 3 S CB 0.920 64.114 63.200 -0.010 0.000 0.967 3 S HN 0.626 nan 8.310 nan 0.000 0.556 4 E N 1.219 121.520 120.200 0.168 0.000 2.150 4 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 4 E C 1.929 178.624 176.600 0.159 0.000 0.985 4 E CA 1.660 58.200 56.400 0.234 0.000 0.814 4 E CB -1.101 28.689 29.700 0.149 0.000 0.752 4 E HN 0.839 nan 8.360 nan 0.000 0.466 5 G N 0.253 109.097 108.800 0.073 0.000 2.408 5 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 5 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 5 G C 1.399 176.309 174.900 0.016 0.000 1.150 5 G CA 0.768 45.892 45.100 0.040 0.000 0.776 5 G HN 0.351 nan 8.290 nan 0.000 0.542 6 E N -0.409 119.763 120.200 -0.048 0.000 2.072 6 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 6 E C 2.192 178.724 176.600 -0.112 0.000 0.985 6 E CA 0.696 57.012 56.400 -0.140 0.000 0.801 6 E CB -0.207 29.323 29.700 -0.282 0.000 0.750 6 E HN 0.702 nan 8.360 nan 0.000 0.452 7 W N 1.364 122.677 121.300 0.021 0.000 2.374 7 W HA -0.170 4.489 4.660 -0.001 0.000 0.288 7 W C 2.542 179.087 176.519 0.043 0.000 1.218 7 W CA 0.260 57.620 57.345 0.026 0.000 1.245 7 W CB 0.117 29.589 29.460 0.020 0.000 1.126 7 W HN 0.074 nan 8.180 nan 0.000 0.545 8 Q N 0.206 120.157 119.800 0.251 0.000 2.079 8 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 8 Q C 2.224 178.331 176.000 0.177 0.000 0.974 8 Q CA 1.262 57.175 55.803 0.184 0.000 0.840 8 Q CB -0.925 27.881 28.738 0.113 0.000 0.898 8 Q HN 0.450 nan 8.270 nan 0.000 0.430 9 L N -0.148 121.151 121.223 0.127 0.000 2.131 9 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 9 L C 2.387 179.378 176.870 0.203 0.000 1.092 9 L CA 0.647 55.568 54.840 0.135 0.000 0.759 9 L CB -0.397 41.695 42.059 0.055 0.000 0.903 9 L HN 0.021 nan 8.230 nan 0.000 0.435 10 V N -0.094 119.933 119.914 0.189 0.000 2.379 10 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 10 V C 2.134 178.395 176.094 0.279 0.000 1.044 10 V CA 1.391 63.828 62.300 0.229 0.000 1.036 10 V CB -0.200 31.746 31.823 0.205 0.000 0.664 10 V HN 0.359 nan 8.190 nan 0.000 0.453 11 L N -0.756 120.633 121.223 0.277 0.000 2.492 11 L HA -0.014 4.325 4.340 -0.001 0.000 0.223 11 L C 2.327 179.339 176.870 0.237 0.000 1.132 11 L CA 0.702 55.695 54.840 0.255 0.000 0.850 11 L CB -0.572 41.608 42.059 0.200 0.000 0.966 11 L HN 0.434 nan 8.230 nan 0.000 0.454 12 H N -0.474 118.679 119.070 0.138 0.000 2.372 12 H HA -0.084 4.471 4.556 -0.001 0.000 0.301 12 H C 2.063 177.423 175.328 0.053 0.000 1.065 12 H CA 1.569 57.668 56.048 0.085 0.000 1.364 12 H CB 0.183 29.991 29.762 0.076 0.000 1.406 12 H HN 0.013 nan 8.280 nan 0.000 0.521 13 V N 0.362 120.307 119.914 0.051 0.000 2.719 13 V HA -0.130 3.990 4.120 -0.001 0.000 0.252 13 V C 2.015 177.999 176.094 -0.183 0.000 1.065 13 V CA 1.386 63.618 62.300 -0.113 0.000 1.086 13 V CB -0.537 31.354 31.823 0.114 0.000 0.700 13 V HN 0.680 nan 8.190 nan 0.000 0.467 14 W N 0.434 121.640 121.300 -0.157 0.000 2.374 14 W HA -0.154 4.506 4.660 -0.001 0.000 0.288 14 W C 2.214 178.603 176.519 -0.217 0.000 1.218 14 W CA 1.415 58.654 57.345 -0.177 0.000 1.245 14 W CB -0.164 29.250 29.460 -0.075 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.545 15 A N 0.617 123.369 122.820 -0.113 0.000 2.019 15 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 15 A C 1.946 179.346 177.584 -0.307 0.000 1.164 15 A CA 1.367 53.300 52.037 -0.173 0.000 0.644 15 A CB -0.431 18.502 19.000 -0.112 0.000 0.805 15 A HN 0.053 nan 8.150 nan 0.000 0.449 16 K N -0.306 119.833 120.400 -0.436 0.000 2.044 16 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 16 K C 1.963 178.239 176.600 -0.539 0.000 1.049 16 K CA 1.143 57.158 56.287 -0.452 0.000 0.945 16 K CB -1.245 30.872 32.500 -0.639 0.000 0.724 16 K HN 0.294 nan 8.250 nan 0.000 0.440 17 V N 2.450 121.837 119.914 -0.879 0.000 2.317 17 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 17 V C 2.035 177.594 176.094 -0.892 0.000 1.065 17 V CA 1.866 63.401 62.300 -1.274 0.000 1.049 17 V CB -0.516 30.373 31.823 -1.557 0.000 0.651 17 V HN 0.408 nan 8.190 nan 0.000 0.450 18 E N -0.100 119.675 120.200 -0.708 0.000 2.401 18 E HA -0.129 4.221 4.350 -0.001 0.000 0.199 18 E C 2.165 178.629 176.600 -0.225 0.000 1.023 18 E CA 0.879 57.036 56.400 -0.406 0.000 0.859 18 E CB -0.229 29.302 29.700 -0.280 0.000 0.780 18 E HN 0.653 nan 8.360 nan 0.000 0.523 19 A N 1.333 124.034 122.820 -0.198 0.000 2.066 19 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 19 A C 1.012 178.571 177.584 -0.041 0.000 1.157 19 A CA 0.955 52.938 52.037 -0.089 0.000 0.670 19 A CB 0.282 19.252 19.000 -0.051 0.000 0.804 19 A HN 0.078 nan 8.150 nan 0.000 0.453 20 D N -1.135 119.255 120.400 -0.016 0.000 2.517 20 D HA 0.346 4.985 4.640 -0.001 0.000 0.263 20 D C 0.599 176.951 176.300 0.087 0.000 1.233 20 D CA -0.275 53.760 54.000 0.058 0.000 0.849 20 D CB 0.632 41.496 40.800 0.106 0.000 1.261 20 D HN -0.118 nan 8.370 nan 0.000 0.516 21 V N 1.879 121.778 119.914 -0.025 0.000 2.453 21 V HA -0.082 4.038 4.120 -0.001 0.000 0.247 21 V C 2.485 178.579 176.094 0.001 0.000 1.048 21 V CA 1.996 64.263 62.300 -0.054 0.000 1.049 21 V CB -0.489 31.291 31.823 -0.071 0.000 0.672 21 V HN 0.562 nan 8.190 nan 0.000 0.457 22 A N 0.582 123.402 122.820 -0.001 0.000 1.930 22 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 22 A C 2.402 179.974 177.584 -0.020 0.000 1.175 22 A CA 1.723 53.754 52.037 -0.011 0.000 0.627 22 A CB -1.101 17.892 19.000 -0.013 0.000 0.815 22 A HN 0.503 nan 8.150 nan 0.000 0.443 23 G N -1.062 107.725 108.800 -0.022 0.000 2.418 23 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 23 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 23 G C 1.387 176.215 174.900 -0.120 0.000 1.158 23 G CA 1.318 46.367 45.100 -0.084 0.000 0.771 23 G HN 0.680 nan 8.290 nan 0.000 0.545 24 H N 0.086 119.096 119.070 -0.099 0.000 2.357 24 H HA 0.059 4.614 4.556 -0.001 0.000 0.301 24 H C 2.829 178.101 175.328 -0.094 0.000 1.082 24 H CA 1.267 57.252 56.048 -0.105 0.000 1.342 24 H CB -0.319 29.352 29.762 -0.151 0.000 1.389 24 H HN 0.352 nan 8.280 nan 0.000 0.511 25 G N -0.023 108.793 108.800 0.027 0.000 2.440 25 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 25 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 25 G C 1.609 176.465 174.900 -0.072 0.000 1.154 25 G CA 0.882 45.967 45.100 -0.024 0.000 0.767 25 G HN 0.401 nan 8.290 nan 0.000 0.552 26 Q N -0.076 119.676 119.800 -0.079 0.000 2.020 26 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 26 Q C 2.197 178.127 176.000 -0.116 0.000 0.982 26 Q CA 1.727 57.466 55.803 -0.106 0.000 0.838 26 Q CB -0.094 28.588 28.738 -0.093 0.000 0.899 26 Q HN 0.330 nan 8.270 nan 0.000 0.423 27 D N 0.187 120.523 120.400 -0.107 0.000 2.116 27 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 27 D C 1.794 178.041 176.300 -0.088 0.000 0.998 27 D CA 1.198 55.139 54.000 -0.098 0.000 0.836 27 D CB -0.182 40.550 40.800 -0.114 0.000 0.951 27 D HN 0.320 nan 8.370 nan 0.000 0.449 28 I N 0.222 120.747 120.570 -0.074 0.000 2.142 28 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 28 I C 2.391 178.396 176.117 -0.186 0.000 1.078 28 I CA 0.774 62.032 61.300 -0.070 0.000 1.343 28 I CB -0.134 37.857 38.000 -0.015 0.000 1.046 28 I HN 0.005 nan 8.210 nan 0.000 0.405 29 L N 0.132 121.190 121.223 -0.275 0.000 2.083 29 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 29 L C 2.464 178.906 176.870 -0.713 0.000 1.083 29 L CA 1.391 55.866 54.840 -0.609 0.000 0.752 29 L CB -0.361 41.379 42.059 -0.532 0.000 0.899 29 L HN 0.256 nan 8.230 nan 0.000 0.433 30 I N -0.550 119.837 120.570 -0.306 0.000 2.252 30 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 30 I C 2.751 178.795 176.117 -0.122 0.000 1.102 30 I CA 0.686 61.910 61.300 -0.127 0.000 1.385 30 I CB -0.214 37.742 38.000 -0.073 0.000 1.064 30 I HN 0.229 nan 8.210 nan 0.000 0.414 31 R N 1.650 122.061 120.500 -0.148 0.000 2.096 31 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 31 R C 2.039 178.264 176.300 -0.126 0.000 1.127 31 R CA 1.676 57.690 56.100 -0.143 0.000 0.968 31 R CB -1.013 29.213 30.300 -0.124 0.000 0.861 31 R HN 0.308 nan 8.270 nan 0.000 0.440 32 L N -0.357 120.762 121.223 -0.174 0.000 2.027 32 L HA 0.016 4.355 4.340 -0.001 0.000 0.206 32 L C 1.792 178.680 176.870 0.030 0.000 1.074 32 L CA 1.719 56.499 54.840 -0.099 0.000 0.745 32 L CB -0.622 41.293 42.059 -0.240 0.000 0.898 32 L HN 0.097 nan 8.230 nan 0.000 0.433 33 F N 0.327 120.258 119.950 -0.031 0.000 2.186 33 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 33 F C 2.390 178.142 175.800 -0.080 0.000 1.090 33 F CA 1.052 59.023 58.000 -0.049 0.000 1.307 33 F CB -1.076 37.877 39.000 -0.079 0.000 1.019 33 F HN 0.094 nan 8.300 nan 0.000 0.489 34 K N -0.156 120.298 120.400 0.091 0.000 2.001 34 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 34 K C 2.271 178.808 176.600 -0.105 0.000 1.048 34 K CA 1.603 57.878 56.287 -0.019 0.000 0.932 34 K CB -0.574 31.888 32.500 -0.063 0.000 0.715 34 K HN 0.095 nan 8.250 nan 0.000 0.437 35 S N 0.057 115.652 115.700 -0.174 0.000 2.368 35 S HA -0.091 4.379 4.470 -0.001 0.000 0.225 35 S C 0.572 174.796 174.600 -0.626 0.000 1.030 35 S CA 0.937 58.895 58.200 -0.404 0.000 0.999 35 S CB -0.101 62.839 63.200 -0.434 0.000 0.844 35 S HN 0.329 nan 8.310 nan 0.000 0.459 36 H N -0.457 118.493 119.070 -0.200 0.000 2.448 36 H HA 0.239 4.794 4.556 -0.001 0.000 0.237 36 H C -2.391 172.875 175.328 -0.102 0.000 1.391 36 H CA -1.643 54.239 56.048 -0.276 0.000 1.477 36 H CB 0.964 30.350 29.762 -0.627 0.000 1.520 36 H HN 0.177 nan 8.280 nan 0.000 0.502 37 P HA -0.210 nan 4.420 nan 0.000 0.219 37 P C 1.747 179.073 177.300 0.044 0.000 1.146 37 P CA 1.125 64.245 63.100 0.033 0.000 0.808 37 P CB 0.376 32.072 31.700 -0.006 0.000 0.779 38 E N -0.007 120.225 120.200 0.053 0.000 2.265 38 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 38 E C 1.405 178.049 176.600 0.074 0.000 0.996 38 E CA 2.003 58.457 56.400 0.090 0.000 0.832 38 E CB -1.580 28.212 29.700 0.155 0.000 0.756 38 E HN 0.330 nan 8.360 nan 0.000 0.491 39 T N -0.478 114.067 114.554 -0.015 0.000 2.995 39 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 39 T C 1.914 176.817 174.700 0.339 0.000 1.091 39 T CA 0.787 62.903 62.100 0.026 0.000 1.128 39 T CB -0.277 68.618 68.868 0.045 0.000 0.891 39 T HN 0.123 nan 8.240 nan 0.000 0.492 40 L N 1.489 122.808 121.223 0.161 0.000 2.201 40 L HA 0.128 4.467 4.340 -0.001 0.000 0.212 40 L C 2.301 179.225 176.870 0.090 0.000 1.105 40 L CA 1.474 56.245 54.840 -0.115 0.000 0.775 40 L CB -0.780 40.993 42.059 -0.476 0.000 0.913 40 L HN 0.302 nan 8.230 nan 0.000 0.440 41 E N -0.720 119.549 120.200 0.115 0.000 2.204 41 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 41 E C 1.663 178.344 176.600 0.136 0.000 0.990 41 E CA 0.645 57.112 56.400 0.111 0.000 0.821 41 E CB 0.014 29.785 29.700 0.118 0.000 0.750 41 E HN 0.399 nan 8.360 nan 0.000 0.477 42 K N 0.158 120.672 120.400 0.190 0.000 2.365 42 K HA -0.015 4.305 4.320 -0.001 0.000 0.199 42 K C 0.073 176.605 176.600 -0.113 0.000 1.045 42 K CA 0.455 56.771 56.287 0.047 0.000 0.962 42 K CB 0.034 32.562 32.500 0.046 0.000 0.759 42 K HN 0.065 nan 8.250 nan 0.000 0.469 43 F N 1.675 121.632 119.950 0.011 0.000 2.334 43 F HA 0.107 4.634 4.527 -0.001 0.000 0.365 43 F C 1.046 176.747 175.800 -0.165 0.000 1.124 43 F CA -0.630 57.310 58.000 -0.100 0.000 1.166 43 F CB 0.910 39.904 39.000 -0.010 0.000 1.355 43 F HN -0.151 nan 8.300 nan 0.000 0.532 44 D N 1.034 121.409 120.400 -0.041 0.000 2.263 44 D HA -0.147 4.493 4.640 -0.001 0.000 0.208 44 D C 2.288 178.528 176.300 -0.101 0.000 0.971 44 D CA 1.016 54.986 54.000 -0.049 0.000 0.867 44 D CB 0.007 40.771 40.800 -0.060 0.000 0.929 44 D HN 0.444 nan 8.370 nan 0.000 0.492 45 R N -0.844 119.493 120.500 -0.272 0.000 2.148 45 R HA -0.039 4.300 4.340 -0.001 0.000 0.223 45 R C 0.954 177.009 176.300 -0.407 0.000 1.088 45 R CA 0.907 56.735 56.100 -0.453 0.000 0.985 45 R CB 0.057 29.871 30.300 -0.811 0.000 0.880 45 R HN 0.087 nan 8.270 nan 0.000 0.451 46 F N -0.436 119.594 119.950 0.134 0.000 2.727 46 F HA 0.319 4.845 4.527 -0.001 0.000 0.302 46 F C 1.654 177.365 175.800 -0.149 0.000 1.107 46 F CA -0.482 57.500 58.000 -0.030 0.000 1.277 46 F CB -0.183 38.682 39.000 -0.224 0.000 1.079 46 F HN -0.165 nan 8.300 nan 0.000 0.594 47 K N 0.663 121.119 120.400 0.093 0.000 2.148 47 K HA -0.279 4.041 4.320 -0.001 0.000 0.213 47 K C 2.072 178.663 176.600 -0.016 0.000 1.050 47 K CA 2.235 58.540 56.287 0.029 0.000 0.932 47 K CB -0.350 32.197 32.500 0.078 0.000 0.717 47 K HN 0.437 nan 8.250 nan 0.000 0.462 48 H N -0.165 118.901 119.070 -0.007 0.000 2.559 48 H HA 0.009 4.564 4.556 -0.001 0.000 0.273 48 H C 0.194 175.517 175.328 -0.008 0.000 1.000 48 H CA 0.205 56.250 56.048 -0.006 0.000 1.195 48 H CB -0.768 28.996 29.762 0.003 0.000 1.368 48 H HN 0.107 nan 8.280 nan 0.000 0.592 49 L N 2.029 122.850 121.223 -0.670 0.000 2.433 49 L HA 0.079 4.418 4.340 -0.001 0.000 0.275 49 L C 1.239 177.980 176.870 -0.216 0.000 1.128 49 L CA -0.014 54.566 54.840 -0.432 0.000 0.875 49 L CB 0.867 42.691 42.059 -0.392 0.000 1.171 49 L HN 0.088 nan 8.230 nan 0.000 0.463 50 K N 1.050 121.372 120.400 -0.132 0.000 2.211 50 K HA 0.054 4.374 4.320 -0.001 0.000 0.201 50 K C 0.742 177.302 176.600 -0.067 0.000 1.052 50 K CA 0.730 56.970 56.287 -0.079 0.000 0.973 50 K CB 0.298 32.773 32.500 -0.042 0.000 0.766 50 K HN 0.793 nan 8.250 nan 0.000 0.466 51 T N -2.739 111.776 114.554 -0.065 0.000 2.887 51 T HA 0.186 4.535 4.350 -0.001 0.000 0.292 51 T C 0.740 175.410 174.700 -0.050 0.000 1.087 51 T CA -0.918 61.152 62.100 -0.049 0.000 1.009 51 T CB 2.228 71.074 68.868 -0.037 0.000 1.203 51 T HN 0.071 nan 8.240 nan 0.000 0.518 52 E N 0.083 120.260 120.200 -0.039 0.000 2.204 52 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 52 E C 2.093 178.670 176.600 -0.039 0.000 0.989 52 E CA 1.059 57.438 56.400 -0.035 0.000 0.824 52 E CB -0.455 29.224 29.700 -0.033 0.000 0.756 52 E HN 0.740 nan 8.360 nan 0.000 0.477 53 A N 1.009 123.808 122.820 -0.036 0.000 1.929 53 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 53 A C 1.863 179.427 177.584 -0.035 0.000 1.176 53 A CA 1.278 53.295 52.037 -0.033 0.000 0.628 53 A CB -0.315 18.669 19.000 -0.026 0.000 0.816 53 A HN 0.297 nan 8.150 nan 0.000 0.444 54 E N -0.648 119.527 120.200 -0.041 0.000 2.106 54 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 54 E C 2.012 178.576 176.600 -0.061 0.000 0.984 54 E CA 1.185 57.558 56.400 -0.045 0.000 0.806 54 E CB -0.247 29.417 29.700 -0.060 0.000 0.750 54 E HN 0.647 nan 8.360 nan 0.000 0.458 55 M N 0.578 120.134 119.600 -0.073 0.000 2.117 55 M HA -0.179 4.300 4.480 -0.001 0.000 0.262 55 M C 2.154 178.408 176.300 -0.077 0.000 1.065 55 M CA 1.494 56.743 55.300 -0.085 0.000 1.114 55 M CB -0.083 32.488 32.600 -0.049 0.000 1.361 55 M HN -0.099 nan 8.290 nan 0.000 0.408 56 K N 0.012 120.377 120.400 -0.058 0.000 2.147 56 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 56 K C 1.689 178.261 176.600 -0.046 0.000 1.049 56 K CA 1.355 57.609 56.287 -0.055 0.000 0.936 56 K CB -0.115 32.357 32.500 -0.047 0.000 0.722 56 K HN 0.304 nan 8.250 nan 0.000 0.446 57 A N 0.396 123.194 122.820 -0.036 0.000 2.251 57 A HA 0.046 4.365 4.320 -0.001 0.000 0.209 57 A C 0.781 178.358 177.584 -0.010 0.000 1.187 57 A CA -0.044 51.981 52.037 -0.020 0.000 0.823 57 A CB 0.172 19.166 19.000 -0.010 0.000 0.846 57 A HN 0.130 nan 8.150 nan 0.000 0.486 58 S N 0.016 115.701 115.700 -0.025 0.000 2.455 58 S HA 0.200 4.670 4.470 -0.001 0.000 0.278 58 S C 0.942 175.539 174.600 -0.005 0.000 1.216 58 S CA -0.194 58.004 58.200 -0.003 0.000 1.055 58 S CB 0.759 63.937 63.200 -0.036 0.000 0.939 58 S HN 0.442 nan 8.310 nan 0.000 0.494 59 E N 3.954 124.174 120.200 0.032 0.000 2.106 59 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 59 E C 1.167 177.803 176.600 0.061 0.000 0.984 59 E CA 1.543 57.964 56.400 0.035 0.000 0.806 59 E CB -0.095 29.633 29.700 0.047 0.000 0.750 59 E HN 0.817 nan 8.360 nan 0.000 0.458 60 D N -0.688 119.782 120.400 0.117 0.000 2.092 60 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 60 D C 1.758 178.148 176.300 0.150 0.000 0.994 60 D CA 0.898 55.028 54.000 0.216 0.000 0.828 60 D CB -0.192 40.849 40.800 0.400 0.000 0.963 60 D HN 0.136 nan 8.370 nan 0.000 0.450 61 L N 1.045 122.188 121.223 -0.134 0.000 2.013 61 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 61 L C 2.032 178.794 176.870 -0.180 0.000 1.073 61 L CA 1.919 56.439 54.840 -0.534 0.000 0.753 61 L CB -0.538 41.147 42.059 -0.625 0.000 0.890 61 L HN -0.062 nan 8.230 nan 0.000 0.432 62 K N -0.694 119.651 120.400 -0.092 0.000 2.147 62 K HA -0.206 4.113 4.320 -0.001 0.000 0.205 62 K C 2.112 178.716 176.600 0.006 0.000 1.049 62 K CA 1.541 57.799 56.287 -0.047 0.000 0.936 62 K CB -0.065 32.415 32.500 -0.034 0.000 0.722 62 K HN 0.260 nan 8.250 nan 0.000 0.446 63 K N -0.864 119.570 120.400 0.058 0.000 2.097 63 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 63 K C 2.129 178.803 176.600 0.124 0.000 1.050 63 K CA 1.593 57.935 56.287 0.092 0.000 0.938 63 K CB -0.221 32.357 32.500 0.130 0.000 0.718 63 K HN 0.290 nan 8.250 nan 0.000 0.442 64 H N -0.130 119.007 119.070 0.112 0.000 2.389 64 H HA -0.001 4.555 4.556 -0.001 0.000 0.299 64 H C 1.889 177.279 175.328 0.103 0.000 1.081 64 H CA 1.725 57.873 56.048 0.166 0.000 1.345 64 H CB -0.336 29.608 29.762 0.303 0.000 1.393 64 H HN 0.229 nan 8.280 nan 0.000 0.520 65 G N -0.247 108.516 108.800 -0.061 0.000 2.432 65 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 65 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 65 G C 1.779 176.627 174.900 -0.086 0.000 1.135 65 G CA 1.062 46.100 45.100 -0.103 0.000 0.767 65 G HN 0.380 nan 8.290 nan 0.000 0.550 66 V N 0.738 120.622 119.914 -0.050 0.000 2.379 66 V HA -0.147 3.972 4.120 -0.001 0.000 0.245 66 V C 3.137 179.216 176.094 -0.026 0.000 1.044 66 V CA 2.274 64.561 62.300 -0.022 0.000 1.036 66 V CB -0.776 31.048 31.823 0.001 0.000 0.664 66 V HN 0.369 nan 8.190 nan 0.000 0.453 67 T N 0.382 114.906 114.554 -0.050 0.000 2.684 67 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 67 T C 1.890 176.552 174.700 -0.064 0.000 1.036 67 T CA 1.963 64.041 62.100 -0.036 0.000 1.148 67 T CB -0.329 68.529 68.868 -0.016 0.000 0.863 67 T HN 0.339 nan 8.240 nan 0.000 0.436 68 L N 0.400 121.512 121.223 -0.184 0.000 1.989 68 L HA -0.066 4.273 4.340 -0.001 0.000 0.211 68 L C 2.345 179.213 176.870 -0.003 0.000 1.071 68 L CA 1.498 56.280 54.840 -0.096 0.000 0.749 68 L CB -0.290 41.690 42.059 -0.133 0.000 0.890 68 L HN 0.270 nan 8.230 nan 0.000 0.431 69 L N -1.070 120.169 121.223 0.026 0.000 2.093 69 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 69 L C 2.490 179.464 176.870 0.173 0.000 1.085 69 L CA 1.553 56.478 54.840 0.142 0.000 0.755 69 L CB -0.857 41.276 42.059 0.123 0.000 0.904 69 L HN 0.323 nan 8.230 nan 0.000 0.435 70 T N 0.091 114.701 114.554 0.094 0.000 2.720 70 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 70 T C 2.021 176.758 174.700 0.062 0.000 1.037 70 T CA 1.414 63.570 62.100 0.093 0.000 1.144 70 T CB -0.225 68.676 68.868 0.056 0.000 0.864 70 T HN 0.456 nan 8.240 nan 0.000 0.444 71 A N 1.159 123.998 122.820 0.032 0.000 1.902 71 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 71 A C 2.239 179.782 177.584 -0.070 0.000 1.181 71 A CA 1.249 53.286 52.037 0.001 0.000 0.623 71 A CB -0.758 18.250 19.000 0.015 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.163 121.322 121.223 -0.107 0.000 2.027 72 L HA 0.006 4.346 4.340 -0.001 0.000 0.206 72 L C 2.423 179.073 176.870 -0.367 0.000 1.074 72 L CA 2.390 57.057 54.840 -0.288 0.000 0.745 72 L CB -1.251 40.649 42.059 -0.265 0.000 0.898 72 L HN 0.298 nan 8.230 nan 0.000 0.433 73 G N -0.862 107.818 108.800 -0.200 0.000 2.469 73 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.219 73 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.219 73 G C 1.592 176.374 174.900 -0.196 0.000 1.150 73 G CA 0.974 45.921 45.100 -0.254 0.000 0.763 73 G HN 0.665 nan 8.290 nan 0.000 0.561 74 A N 0.203 122.974 122.820 -0.082 0.000 2.019 74 A HA 0.125 4.444 4.320 -0.001 0.000 0.219 74 A C 2.375 179.906 177.584 -0.087 0.000 1.164 74 A CA 1.159 53.161 52.037 -0.059 0.000 0.644 74 A CB -0.247 18.744 19.000 -0.016 0.000 0.805 74 A HN 0.415 nan 8.150 nan 0.000 0.449 75 I N -0.720 119.772 120.570 -0.130 0.000 2.333 75 I HA -0.148 4.021 4.170 -0.001 0.000 0.246 75 I C 2.193 178.244 176.117 -0.109 0.000 1.106 75 I CA 0.687 61.934 61.300 -0.089 0.000 1.411 75 I CB -0.156 37.755 38.000 -0.148 0.000 1.082 75 I HN 0.264 nan 8.210 nan 0.000 0.420 76 L N 0.426 121.504 121.223 -0.242 0.000 2.093 76 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 76 L C 2.283 178.995 176.870 -0.262 0.000 1.085 76 L CA 1.376 56.090 54.840 -0.209 0.000 0.755 76 L CB -0.516 41.297 42.059 -0.410 0.000 0.904 76 L HN 0.154 nan 8.230 nan 0.000 0.435 77 K N -0.321 119.938 120.400 -0.234 0.000 2.362 77 K HA -0.106 4.213 4.320 -0.001 0.000 0.200 77 K C 1.868 178.331 176.600 -0.228 0.000 1.046 77 K CA 0.516 56.689 56.287 -0.190 0.000 0.952 77 K CB 0.114 32.552 32.500 -0.105 0.000 0.753 77 K HN 0.032 nan 8.250 nan 0.000 0.466 78 K N 0.942 121.212 120.400 -0.217 0.000 2.288 78 K HA -0.029 4.291 4.320 -0.001 0.000 0.201 78 K C 0.158 176.549 176.600 -0.350 0.000 1.048 78 K CA 0.654 56.832 56.287 -0.182 0.000 0.956 78 K CB -0.009 32.456 32.500 -0.059 0.000 0.746 78 K HN 0.082 nan 8.250 nan 0.000 0.461 79 K N -0.713 119.203 120.400 -0.807 0.000 3.071 79 K HA -0.240 4.079 4.320 -0.001 0.000 0.265 79 K C 0.630 176.658 176.600 -0.953 0.000 1.060 79 K CA 0.284 55.532 56.287 -1.732 0.000 0.767 79 K CB -1.837 29.843 32.500 -1.367 0.000 1.241 79 K HN 0.458 nan 8.250 nan 0.000 0.486 80 G N -0.534 107.957 108.800 -0.514 0.000 2.254 80 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.225 80 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.225 80 G C -0.178 174.241 174.900 -0.802 0.000 1.003 80 G CA 0.191 45.054 45.100 -0.395 0.000 0.622 80 G HN 0.509 nan 8.290 nan 0.000 0.507 81 H N 1.371 120.212 119.070 -0.381 0.000 2.680 81 H HA 0.466 5.022 4.556 -0.000 0.000 0.224 81 H C 1.362 176.566 175.328 -0.207 0.000 1.866 81 H CA 0.413 56.295 56.048 -0.277 0.000 1.302 81 H CB -0.415 29.241 29.762 -0.178 0.000 1.709 81 H HN 0.752 nan 8.280 nan 0.000 0.537 82 H N -0.733 118.344 119.070 0.012 0.000 2.784 82 H HA 0.138 4.693 4.556 -0.001 0.000 0.273 82 H C 0.561 175.908 175.328 0.032 0.000 1.112 82 H CA -0.111 55.950 56.048 0.021 0.000 1.162 82 H CB 0.545 30.319 29.762 0.020 0.000 1.586 82 H HN 0.302 nan 8.280 nan 0.000 0.548 83 E N 2.588 122.911 120.200 0.204 0.000 2.113 83 E HA -0.272 4.077 4.350 -0.001 0.000 0.210 83 E C 2.431 179.104 176.600 0.122 0.000 1.040 83 E CA 2.269 58.769 56.400 0.166 0.000 0.847 83 E CB -0.317 29.432 29.700 0.083 0.000 0.755 83 E HN 0.606 nan 8.360 nan 0.000 0.459 84 A N 0.664 123.541 122.820 0.094 0.000 1.898 84 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 84 A C 2.019 179.648 177.584 0.074 0.000 1.181 84 A CA 1.680 53.759 52.037 0.070 0.000 0.620 84 A CB -0.468 18.564 19.000 0.053 0.000 0.819 84 A HN 0.157 nan 8.150 nan 0.000 0.442 85 E N -0.492 119.761 120.200 0.088 0.000 2.153 85 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 85 E C 1.696 178.339 176.600 0.072 0.000 0.988 85 E CA 0.673 57.118 56.400 0.075 0.000 0.811 85 E CB -0.269 29.475 29.700 0.074 0.000 0.746 85 E HN 0.445 nan 8.360 nan 0.000 0.466 86 L N 0.620 121.890 121.223 0.078 0.000 2.217 86 L HA -0.071 4.269 4.340 -0.001 0.000 0.211 86 L C 1.697 178.597 176.870 0.050 0.000 1.107 86 L CA 1.454 56.321 54.840 0.044 0.000 0.783 86 L CB -0.141 41.924 42.059 0.010 0.000 0.919 86 L HN -0.018 nan 8.230 nan 0.000 0.442 87 K N -0.107 120.330 120.400 0.062 0.000 1.991 87 K HA -0.140 4.180 4.320 -0.001 0.000 0.212 87 K C -0.465 176.177 176.600 0.070 0.000 1.049 87 K CA 1.877 58.201 56.287 0.061 0.000 0.932 87 K CB -1.282 31.251 32.500 0.055 0.000 0.717 87 K HN 0.301 nan 8.250 nan 0.000 0.441 88 P HA -0.144 nan 4.420 nan 0.000 0.221 88 P C 1.322 178.694 177.300 0.120 0.000 1.150 88 P CA 0.996 64.144 63.100 0.082 0.000 0.800 88 P CB 0.115 31.861 31.700 0.077 0.000 0.787 89 L N -0.282 121.011 121.223 0.117 0.000 2.131 89 L HA 0.130 4.470 4.340 -0.001 0.000 0.206 89 L C 2.399 179.376 176.870 0.178 0.000 1.087 89 L CA 1.573 56.495 54.840 0.137 0.000 0.767 89 L CB -1.211 40.883 42.059 0.057 0.000 0.917 89 L HN -0.118 nan 8.230 nan 0.000 0.441 90 A N -1.110 121.796 122.820 0.142 0.000 1.929 90 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 90 A C 2.287 180.009 177.584 0.230 0.000 1.176 90 A CA 1.445 53.621 52.037 0.233 0.000 0.628 90 A CB -0.564 18.536 19.000 0.167 0.000 0.816 90 A HN 0.611 nan 8.150 nan 0.000 0.444 91 Q N 0.405 120.282 119.800 0.128 0.000 2.119 91 Q HA -0.151 4.188 4.340 -0.001 0.000 0.201 91 Q C 2.183 178.171 176.000 -0.021 0.000 0.972 91 Q CA 2.025 57.853 55.803 0.042 0.000 0.847 91 Q CB -0.141 28.610 28.738 0.023 0.000 0.903 91 Q HN 0.768 nan 8.270 nan 0.000 0.433 92 S N -1.080 114.646 115.700 0.043 0.000 2.395 92 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 92 S C 1.437 175.886 174.600 -0.253 0.000 1.027 92 S CA 0.909 59.025 58.200 -0.140 0.000 0.965 92 S CB -0.398 62.791 63.200 -0.018 0.000 0.812 92 S HN 0.485 nan 8.310 nan 0.000 0.482 93 H N 1.719 120.801 119.070 0.021 0.000 2.470 93 H HA 0.444 4.999 4.556 -0.001 0.000 0.289 93 H C 2.345 177.561 175.328 -0.187 0.000 1.033 93 H CA 0.971 57.093 56.048 0.123 0.000 1.331 93 H CB -0.445 29.516 29.762 0.332 0.000 1.414 93 H HN 0.584 nan 8.280 nan 0.000 0.545 94 A N -0.493 122.169 122.820 -0.264 0.000 1.903 94 A HA -0.046 4.273 4.320 -0.001 0.000 0.213 94 A C 2.151 179.217 177.584 -0.864 0.000 1.185 94 A CA 1.631 53.098 52.037 -0.950 0.000 0.628 94 A CB -0.297 18.222 19.000 -0.801 0.000 0.830 94 A HN 0.389 nan 8.150 nan 0.000 0.446 95 T N -1.173 113.090 114.554 -0.485 0.000 3.021 95 T HA 0.072 4.421 4.350 -0.001 0.000 0.245 95 T C 1.945 176.429 174.700 -0.360 0.000 1.028 95 T CA 1.197 63.070 62.100 -0.379 0.000 1.139 95 T CB 0.109 68.835 68.868 -0.236 0.000 0.884 95 T HN 0.447 nan 8.240 nan 0.000 0.457 96 K N 0.056 120.196 120.400 -0.434 0.000 2.063 96 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 96 K C 2.229 178.570 176.600 -0.432 0.000 1.039 96 K CA 0.625 56.637 56.287 -0.459 0.000 0.957 96 K CB 0.062 32.192 32.500 -0.617 0.000 0.764 96 K HN 0.272 nan 8.250 nan 0.000 0.447 97 H N 0.586 119.486 119.070 -0.283 0.000 2.403 97 H HA 0.097 4.652 4.556 -0.001 0.000 0.298 97 H C 0.125 175.296 175.328 -0.261 0.000 1.059 97 H CA 0.822 56.691 56.048 -0.300 0.000 1.363 97 H CB 0.161 29.661 29.762 -0.435 0.000 1.410 97 H HN 0.035 nan 8.280 nan 0.000 0.528 98 K N 0.285 120.527 120.400 -0.263 0.000 3.549 98 K HA -0.092 4.227 4.320 -0.001 0.000 0.275 98 K C -1.325 175.227 176.600 -0.079 0.000 1.060 98 K CA 0.115 56.201 56.287 -0.335 0.000 0.812 98 K CB -1.487 30.890 32.500 -0.204 0.000 1.374 98 K HN 0.167 nan 8.250 nan 0.000 0.455 99 I N 2.029 122.614 120.570 0.026 0.000 2.307 99 I HA 0.264 4.433 4.170 -0.001 0.000 0.289 99 I C -1.762 174.540 176.117 0.309 0.000 1.021 99 I CA -2.738 58.678 61.300 0.193 0.000 1.224 99 I CB 0.594 38.806 38.000 0.353 0.000 1.376 99 I HN 0.046 nan 8.210 nan 0.000 0.470 100 P HA 0.170 nan 4.420 nan 0.000 0.272 100 P C 1.281 178.611 177.300 0.050 0.000 1.223 100 P CA -0.375 62.719 63.100 -0.010 0.000 0.784 100 P CB 1.415 32.919 31.700 -0.326 0.000 0.923 101 I N 1.348 121.954 120.570 0.060 0.000 2.248 101 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 101 I C 2.201 178.258 176.117 -0.101 0.000 1.107 101 I CA 1.916 63.197 61.300 -0.031 0.000 1.373 101 I CB -1.232 36.720 38.000 -0.080 0.000 1.055 101 I HN 0.474 nan 8.210 nan 0.000 0.418 102 K N 1.002 121.295 120.400 -0.177 0.000 2.113 102 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 102 K C 2.078 178.396 176.600 -0.470 0.000 1.047 102 K CA 1.673 57.751 56.287 -0.348 0.000 0.928 102 K CB -0.393 31.915 32.500 -0.321 0.000 0.716 102 K HN 0.177 nan 8.250 nan 0.000 0.446 103 Y N 0.613 120.712 120.300 -0.336 0.000 2.314 103 Y HA -0.002 4.547 4.550 -0.001 0.000 0.293 103 Y C 1.902 177.802 175.900 0.001 0.000 1.129 103 Y CA 0.574 58.596 58.100 -0.130 0.000 1.201 103 Y CB -0.487 38.059 38.460 0.144 0.000 0.999 103 Y HN 0.008 nan 8.280 nan 0.000 0.541 104 L N -0.494 120.825 121.223 0.160 0.000 2.141 104 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 104 L C 2.144 179.074 176.870 0.101 0.000 1.094 104 L CA 1.152 56.088 54.840 0.160 0.000 0.763 104 L CB -0.443 41.674 42.059 0.097 0.000 0.908 104 L HN 0.168 nan 8.230 nan 0.000 0.437 105 E N -0.105 120.081 120.200 -0.023 0.000 2.072 105 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 105 E C 2.164 178.822 176.600 0.096 0.000 0.985 105 E CA 1.117 57.510 56.400 -0.012 0.000 0.801 105 E CB -0.073 29.558 29.700 -0.115 0.000 0.750 105 E HN 0.295 nan 8.360 nan 0.000 0.452 106 F N 0.756 120.694 119.950 -0.019 0.000 2.126 106 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 106 F C 2.292 178.094 175.800 0.003 0.000 1.096 106 F CA 0.678 58.587 58.000 -0.151 0.000 1.255 106 F CB -0.689 38.052 39.000 -0.431 0.000 0.997 106 F HN 0.040 nan 8.300 nan 0.000 0.479 107 I N -1.103 119.615 120.570 0.246 0.000 2.676 107 I HA -0.212 3.957 4.170 -0.001 0.000 0.259 107 I C 2.139 178.354 176.117 0.164 0.000 1.194 107 I CA 0.703 62.114 61.300 0.184 0.000 1.473 107 I CB -0.191 37.921 38.000 0.186 0.000 1.096 107 I HN -0.020 nan 8.210 nan 0.000 0.443 108 S N 0.428 116.230 115.700 0.171 0.000 2.368 108 S HA -0.234 4.235 4.470 -0.001 0.000 0.224 108 S C 1.848 176.548 174.600 0.167 0.000 1.029 108 S CA 1.536 59.830 58.200 0.156 0.000 0.988 108 S CB -0.234 63.055 63.200 0.148 0.000 0.838 108 S HN 0.561 nan 8.310 nan 0.000 0.462 109 E N 1.263 121.575 120.200 0.188 0.000 2.110 109 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 109 E C 2.065 178.784 176.600 0.199 0.000 0.988 109 E CA 1.047 57.568 56.400 0.201 0.000 0.804 109 E CB -0.219 29.628 29.700 0.246 0.000 0.745 109 E HN 0.474 nan 8.360 nan 0.000 0.458 110 A N 0.880 123.804 122.820 0.174 0.000 1.930 110 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 110 A C 2.127 179.798 177.584 0.146 0.000 1.175 110 A CA 0.995 53.114 52.037 0.137 0.000 0.627 110 A CB -0.462 18.580 19.000 0.071 0.000 0.815 110 A HN 0.313 nan 8.150 nan 0.000 0.443 111 I N -0.422 120.230 120.570 0.137 0.000 2.252 111 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 111 I C 2.231 178.416 176.117 0.114 0.000 1.102 111 I CA 1.250 62.626 61.300 0.127 0.000 1.385 111 I CB -0.213 37.872 38.000 0.141 0.000 1.064 111 I HN 0.282 nan 8.210 nan 0.000 0.414 112 I N -0.157 120.513 120.570 0.167 0.000 2.394 112 I HA -0.324 3.846 4.170 -0.001 0.000 0.251 112 I C 2.581 178.803 176.117 0.175 0.000 1.136 112 I CA 1.393 62.823 61.300 0.217 0.000 1.425 112 I CB -0.436 37.736 38.000 0.286 0.000 1.079 112 I HN 0.312 nan 8.210 nan 0.000 0.425 113 H N 0.376 119.508 119.070 0.103 0.000 2.326 113 H HA -0.126 4.429 4.556 -0.001 0.000 0.301 113 H C 2.166 177.540 175.328 0.077 0.000 1.081 113 H CA 1.947 58.049 56.048 0.091 0.000 1.334 113 H CB -0.011 29.785 29.762 0.057 0.000 1.385 113 H HN 0.022 nan 8.280 nan 0.000 0.504 114 V N 0.886 120.854 119.914 0.091 0.000 2.295 114 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 114 V C 2.627 178.675 176.094 -0.076 0.000 1.049 114 V CA 1.830 64.144 62.300 0.024 0.000 1.024 114 V CB -0.585 31.279 31.823 0.067 0.000 0.648 114 V HN 0.436 nan 8.190 nan 0.000 0.447 115 L N -0.487 120.651 121.223 -0.142 0.000 2.083 115 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 115 L C 2.576 179.251 176.870 -0.326 0.000 1.083 115 L CA 2.155 56.813 54.840 -0.303 0.000 0.752 115 L CB -0.937 40.548 42.059 -0.958 0.000 0.899 115 L HN 0.462 nan 8.230 nan 0.000 0.433 116 H N 0.155 119.032 119.070 -0.322 0.000 2.353 116 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 116 H C 2.356 177.636 175.328 -0.079 0.000 1.090 116 H CA 1.923 57.987 56.048 0.028 0.000 1.327 116 H CB 0.170 30.015 29.762 0.138 0.000 1.383 116 H HN 0.178 nan 8.280 nan 0.000 0.508 117 S N 0.117 115.727 115.700 -0.150 0.000 2.368 117 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 117 S C 2.016 176.465 174.600 -0.251 0.000 1.029 117 S CA 1.040 59.111 58.200 -0.215 0.000 0.988 117 S CB 0.012 63.103 63.200 -0.182 0.000 0.838 117 S HN 0.450 nan 8.310 nan 0.000 0.462 118 R N 0.213 120.524 120.500 -0.315 0.000 2.173 118 R HA 0.119 4.459 4.340 -0.001 0.000 0.208 118 R C 0.135 176.027 176.300 -0.680 0.000 1.035 118 R CA 0.703 56.487 56.100 -0.527 0.000 1.004 118 R CB 0.072 29.929 30.300 -0.738 0.000 0.917 118 R HN 0.460 nan 8.270 nan 0.000 0.462 119 H N 0.093 119.110 119.070 -0.089 0.000 2.471 119 H HA 0.199 4.754 4.556 -0.001 0.000 0.234 119 H C -1.892 173.444 175.328 0.014 0.000 1.388 119 H CA -1.827 54.198 56.048 -0.038 0.000 1.198 119 H CB 1.028 30.766 29.762 -0.040 0.000 1.714 119 H HN 0.055 nan 8.280 nan 0.000 0.536 120 P HA -0.124 nan 4.420 nan 0.000 0.216 120 P C 1.838 179.186 177.300 0.080 0.000 1.150 120 P CA 1.260 64.353 63.100 -0.011 0.000 0.837 120 P CB 0.026 31.658 31.700 -0.112 0.000 0.786 121 G N -0.343 108.508 108.800 0.084 0.000 2.443 121 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.219 121 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.219 121 G C 1.372 176.361 174.900 0.148 0.000 1.131 121 G CA 0.423 45.580 45.100 0.096 0.000 0.775 121 G HN 0.253 nan 8.290 nan 0.000 0.547 122 N N -0.715 118.111 118.700 0.210 0.000 2.238 122 N HA 0.178 4.918 4.740 -0.001 0.000 0.222 122 N C -0.840 174.881 175.510 0.352 0.000 1.133 122 N CA -0.267 52.940 53.050 0.262 0.000 0.854 122 N CB 0.616 39.230 38.487 0.212 0.000 1.041 122 N HN 0.220 nan 8.380 nan 0.000 0.510 123 F N 0.482 120.497 119.950 0.109 0.000 2.541 123 F HA 0.428 4.955 4.527 -0.001 0.000 0.368 123 F C 0.909 176.778 175.800 0.114 0.000 1.530 123 F CA -0.928 57.143 58.000 0.119 0.000 1.102 123 F CB 0.051 39.139 39.000 0.147 0.000 1.382 123 F HN -0.152 nan 8.300 nan 0.000 0.541 124 G N 0.529 109.344 108.800 0.025 0.000 2.525 124 G HA2 0.331 4.291 3.960 -0.001 0.000 0.276 124 G HA3 0.331 4.291 3.960 -0.001 0.000 0.276 124 G C 1.137 175.959 174.900 -0.129 0.000 1.388 124 G CA 0.072 45.164 45.100 -0.014 0.000 1.050 124 G HN 0.485 nan 8.290 nan 0.000 0.520 125 A N -0.848 121.923 122.820 -0.080 0.000 1.902 125 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 125 A C 2.028 179.527 177.584 -0.142 0.000 1.181 125 A CA 2.249 54.221 52.037 -0.108 0.000 0.623 125 A CB -0.478 18.488 19.000 -0.057 0.000 0.818 125 A HN 0.506 nan 8.150 nan 0.000 0.443 126 D N -0.020 120.315 120.400 -0.107 0.000 2.117 126 D HA -0.006 4.633 4.640 -0.001 0.000 0.198 126 D C 2.206 178.425 176.300 -0.135 0.000 0.982 126 D CA 1.471 55.410 54.000 -0.101 0.000 0.828 126 D CB -0.418 40.343 40.800 -0.065 0.000 0.967 126 D HN 0.413 nan 8.370 nan 0.000 0.464 127 A N 0.630 123.355 122.820 -0.158 0.000 1.969 127 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 127 A C 2.104 179.455 177.584 -0.388 0.000 1.169 127 A CA 1.546 53.485 52.037 -0.163 0.000 0.635 127 A CB -0.563 18.402 19.000 -0.060 0.000 0.810 127 A HN 0.247 nan 8.150 nan 0.000 0.445 128 Q N -0.635 118.756 119.800 -0.682 0.000 2.172 128 Q HA -0.043 4.297 4.340 -0.001 0.000 0.200 128 Q C 1.969 177.804 176.000 -0.275 0.000 0.964 128 Q CA 1.265 56.582 55.803 -0.811 0.000 0.855 128 Q CB -0.431 27.847 28.738 -0.768 0.000 0.918 128 Q HN 0.547 nan 8.270 nan 0.000 0.444 129 G N 0.223 108.901 108.800 -0.203 0.000 2.408 129 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 129 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 129 G C 1.404 176.238 174.900 -0.110 0.000 1.150 129 G CA 0.712 45.740 45.100 -0.119 0.000 0.776 129 G HN 0.463 nan 8.290 nan 0.000 0.542 130 A N 0.296 123.042 122.820 -0.123 0.000 1.897 130 A HA 0.100 4.419 4.320 -0.001 0.000 0.215 130 A C 2.274 179.795 177.584 -0.105 0.000 1.181 130 A CA 2.039 53.995 52.037 -0.135 0.000 0.620 130 A CB -0.320 18.610 19.000 -0.117 0.000 0.821 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 M N 0.699 120.294 119.600 -0.008 0.000 2.117 131 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 131 M C 1.676 178.011 176.300 0.058 0.000 1.065 131 M CA 2.200 57.557 55.300 0.095 0.000 1.114 131 M CB -0.815 31.990 32.600 0.342 0.000 1.361 131 M HN 0.501 nan 8.290 nan 0.000 0.408 132 N N -0.006 118.718 118.700 0.039 0.000 2.120 132 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 132 N C 1.708 177.216 175.510 -0.005 0.000 1.024 132 N CA 1.779 54.850 53.050 0.036 0.000 0.852 132 N CB -0.184 38.314 38.487 0.018 0.000 1.003 132 N HN 0.450 nan 8.380 nan 0.000 0.424 133 K N -0.467 119.897 120.400 -0.060 0.000 2.063 133 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 133 K C 1.887 178.425 176.600 -0.103 0.000 1.048 133 K CA 1.283 57.513 56.287 -0.096 0.000 0.928 133 K CB -0.272 32.129 32.500 -0.166 0.000 0.713 133 K HN 0.310 nan 8.250 nan 0.000 0.442 134 A N 0.845 123.576 122.820 -0.148 0.000 1.933 134 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 134 A C 2.010 179.632 177.584 0.063 0.000 1.175 134 A CA 1.203 53.175 52.037 -0.108 0.000 0.628 134 A CB -0.448 18.478 19.000 -0.123 0.000 0.814 134 A HN 0.244 nan 8.150 nan 0.000 0.444 135 L N -0.964 120.296 121.223 0.062 0.000 2.179 135 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 135 L C 2.484 179.449 176.870 0.160 0.000 1.096 135 L CA 1.031 55.952 54.840 0.135 0.000 0.779 135 L CB -0.500 41.625 42.059 0.110 0.000 0.922 135 L HN 0.450 nan 8.230 nan 0.000 0.443 136 E N 0.170 120.417 120.200 0.078 0.000 2.110 136 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 136 E C 2.091 178.716 176.600 0.042 0.000 0.988 136 E CA 1.020 57.446 56.400 0.043 0.000 0.804 136 E CB -0.096 29.610 29.700 0.011 0.000 0.745 136 E HN 0.247 nan 8.360 nan 0.000 0.458 137 L N 0.801 122.066 121.223 0.071 0.000 1.994 137 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 137 L C 2.172 179.118 176.870 0.127 0.000 1.071 137 L CA 1.602 56.505 54.840 0.104 0.000 0.745 137 L CB -0.726 41.430 42.059 0.162 0.000 0.892 137 L HN 0.073 nan 8.230 nan 0.000 0.431 138 F N 0.622 120.576 119.950 0.007 0.000 2.087 138 F HA -0.291 4.236 4.527 0.000 0.000 0.299 138 F C 2.613 178.335 175.800 -0.129 0.000 1.100 138 F CA 2.115 60.049 58.000 -0.110 0.000 1.226 138 F CB -0.425 38.508 39.000 -0.111 0.000 0.983 138 F HN 0.058 nan 8.300 nan 0.000 0.479 139 R N 0.184 120.533 120.500 -0.252 0.000 2.075 139 R HA -0.180 4.159 4.340 -0.001 0.000 0.232 139 R C 2.419 178.530 176.300 -0.315 0.000 1.126 139 R CA 1.692 57.568 56.100 -0.374 0.000 0.963 139 R CB -0.431 29.787 30.300 -0.138 0.000 0.858 139 R HN 0.338 nan 8.270 nan 0.000 0.435 140 K N 0.734 121.031 120.400 -0.171 0.000 2.057 140 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 140 K C 1.192 177.707 176.600 -0.142 0.000 1.049 140 K CA 2.068 58.280 56.287 -0.125 0.000 0.931 140 K CB 0.034 32.501 32.500 -0.055 0.000 0.714 140 K HN -0.012 nan 8.250 nan 0.000 0.440 141 D N 0.686 121.003 120.400 -0.139 0.000 2.149 141 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 141 D C 1.890 178.056 176.300 -0.223 0.000 0.972 141 D CA 0.762 54.699 54.000 -0.106 0.000 0.835 141 D CB 0.027 40.845 40.800 0.030 0.000 0.966 141 D HN 0.199 nan 8.370 nan 0.000 0.476 142 I N 0.917 121.220 120.570 -0.444 0.000 2.315 142 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 142 I C 2.266 178.071 176.117 -0.519 0.000 1.117 142 I CA 0.732 61.700 61.300 -0.554 0.000 1.404 142 I CB -0.671 36.787 38.000 -0.903 0.000 1.071 142 I HN -0.083 nan 8.210 nan 0.000 0.419 143 A N 0.778 123.334 122.820 -0.441 0.000 1.933 143 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 143 A C 2.533 180.061 177.584 -0.093 0.000 1.175 143 A CA 1.799 53.667 52.037 -0.281 0.000 0.628 143 A CB -0.574 18.311 19.000 -0.192 0.000 0.814 143 A HN 0.436 nan 8.150 nan 0.000 0.444 144 A N -0.502 122.265 122.820 -0.088 0.000 1.930 144 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 144 A C 1.999 179.593 177.584 0.016 0.000 1.175 144 A CA 1.873 53.895 52.037 -0.025 0.000 0.627 144 A CB -0.264 18.720 19.000 -0.026 0.000 0.815 144 A HN 0.333 nan 8.150 nan 0.000 0.443 145 K N -0.719 119.685 120.400 0.007 0.000 2.103 145 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 145 K C 1.656 178.366 176.600 0.184 0.000 1.052 145 K CA 0.948 57.276 56.287 0.069 0.000 0.945 145 K CB -0.740 31.789 32.500 0.049 0.000 0.722 145 K HN 0.533 nan 8.250 nan 0.000 0.443 146 Y N 1.474 121.783 120.300 0.016 0.000 2.207 146 Y HA -0.171 4.378 4.550 -0.002 0.000 0.287 146 Y C 2.234 178.167 175.900 0.056 0.000 1.156 146 Y CA 0.897 59.044 58.100 0.078 0.000 1.182 146 Y CB -0.547 37.975 38.460 0.102 0.000 0.979 146 Y HN 0.104 nan 8.280 nan 0.000 0.521 147 K N 0.451 120.956 120.400 0.174 0.000 2.026 147 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 147 K C 1.881 178.518 176.600 0.062 0.000 1.048 147 K CA 1.755 58.090 56.287 0.080 0.000 0.929 147 K CB -0.086 32.440 32.500 0.042 0.000 0.713 147 K HN 0.329 nan 8.250 nan 0.000 0.439 148 E N 0.337 120.575 120.200 0.063 0.000 2.153 148 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 148 E C 1.849 178.477 176.600 0.045 0.000 0.988 148 E CA 0.982 57.409 56.400 0.045 0.000 0.811 148 E CB 0.023 29.749 29.700 0.043 0.000 0.746 148 E HN 0.312 nan 8.360 nan 0.000 0.466 149 L N -0.840 120.422 121.223 0.065 0.000 2.478 149 L HA 0.083 4.422 4.340 -0.001 0.000 0.223 149 L C 1.431 178.319 176.870 0.031 0.000 1.140 149 L CA 0.551 55.417 54.840 0.043 0.000 0.842 149 L CB 0.126 42.214 42.059 0.047 0.000 0.953 149 L HN 0.326 nan 8.230 nan 0.000 0.452 150 G N -1.338 107.490 108.800 0.047 0.000 2.148 150 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.203 150 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.203 150 G C 0.313 175.255 174.900 0.070 0.000 0.993 150 G CA 0.224 45.347 45.100 0.038 0.000 0.661 150 G HN 0.295 nan 8.290 nan 0.000 0.518 151 Y N 0.174 120.414 120.300 -0.100 0.000 2.594 151 Y HA 0.391 4.942 4.550 0.002 0.000 0.283 151 Y C 1.413 177.249 175.900 -0.107 0.000 1.140 151 Y CA 1.311 59.314 58.100 -0.163 0.000 1.261 151 Y CB 0.223 38.474 38.460 -0.349 0.000 1.358 151 Y HN 0.310 nan 8.280 nan 0.000 0.513 152 Q N 2.043 121.788 119.800 -0.092 0.000 2.413 152 Q HA -0.121 4.219 4.340 -0.001 0.000 0.364 152 Q C -0.478 175.264 176.000 -0.431 0.000 1.359 152 Q CA 0.849 56.573 55.803 -0.131 0.000 1.097 152 Q CB -1.354 27.339 28.738 -0.074 0.000 1.286 152 Q HN 0.690 nan 8.270 nan 0.000 0.358 153 G N 0.000 108.300 108.800 -0.834 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 44.574 45.100 -0.877 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925