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 2g11_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF 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 0.000 176.296 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 V N 2.039 121.945 119.914 -0.014 0.000 2.686 1 V HA 0.590 4.709 4.120 -0.001 0.000 0.306 1 V C -0.904 175.169 176.094 -0.035 0.000 1.065 1 V CA -0.636 61.668 62.300 0.007 0.000 0.894 1 V CB 2.077 33.913 31.823 0.021 0.000 1.004 1 V HN 0.769 nan 8.190 nan 0.000 0.424 2 L N 3.319 124.501 121.223 -0.069 0.000 2.357 2 L HA 0.610 4.949 4.340 -0.001 0.000 0.273 2 L C 0.853 177.669 176.870 -0.090 0.000 1.080 2 L CA 0.522 55.201 54.840 -0.268 0.000 0.803 2 L CB 1.771 43.289 42.059 -0.901 0.000 1.174 2 L HN 0.897 nan 8.230 nan 0.000 0.443 3 S N 0.110 115.753 115.700 -0.096 0.000 2.645 3 S HA 0.202 4.671 4.470 -0.001 0.000 0.266 3 S C 0.920 175.590 174.600 0.117 0.000 1.258 3 S CA -0.349 57.867 58.200 0.027 0.000 0.990 3 S CB 1.020 64.219 63.200 -0.002 0.000 0.967 3 S HN 0.623 nan 8.310 nan 0.000 0.556 4 E N 1.500 121.807 120.200 0.178 0.000 2.110 4 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 4 E C 1.978 178.678 176.600 0.168 0.000 0.988 4 E CA 1.868 58.408 56.400 0.233 0.000 0.804 4 E CB -1.143 28.643 29.700 0.144 0.000 0.745 4 E HN 0.848 nan 8.360 nan 0.000 0.458 5 G N 0.281 109.130 108.800 0.081 0.000 2.418 5 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 5 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 5 G C 1.408 176.323 174.900 0.026 0.000 1.158 5 G CA 0.889 46.015 45.100 0.045 0.000 0.771 5 G HN 0.387 nan 8.290 nan 0.000 0.545 6 E N -0.456 119.723 120.200 -0.036 0.000 2.072 6 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 6 E C 2.211 178.755 176.600 -0.093 0.000 0.985 6 E CA 0.650 56.974 56.400 -0.126 0.000 0.801 6 E CB -0.206 29.334 29.700 -0.266 0.000 0.750 6 E HN 0.710 nan 8.360 nan 0.000 0.452 7 W N 1.480 122.795 121.300 0.024 0.000 2.363 7 W HA -0.164 4.495 4.660 -0.001 0.000 0.296 7 W C 2.546 179.093 176.519 0.046 0.000 1.212 7 W CA 0.264 57.627 57.345 0.030 0.000 1.260 7 W CB 0.082 29.556 29.460 0.024 0.000 1.131 7 W HN 0.051 nan 8.180 nan 0.000 0.530 8 Q N 0.295 120.254 119.800 0.266 0.000 2.084 8 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 8 Q C 2.211 178.321 176.000 0.183 0.000 0.978 8 Q CA 1.360 57.276 55.803 0.188 0.000 0.844 8 Q CB -1.001 27.806 28.738 0.116 0.000 0.898 8 Q HN 0.455 nan 8.270 nan 0.000 0.426 9 L N -0.268 121.038 121.223 0.138 0.000 2.093 9 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 9 L C 2.432 179.429 176.870 0.212 0.000 1.085 9 L CA 0.689 55.616 54.840 0.145 0.000 0.755 9 L CB -0.506 41.592 42.059 0.064 0.000 0.904 9 L HN 0.024 nan 8.230 nan 0.000 0.435 10 V N 0.133 120.165 119.914 0.196 0.000 2.307 10 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 10 V C 2.321 178.584 176.094 0.283 0.000 1.045 10 V CA 1.606 64.046 62.300 0.234 0.000 1.024 10 V CB -0.330 31.619 31.823 0.209 0.000 0.651 10 V HN 0.350 nan 8.190 nan 0.000 0.449 11 L N -0.668 120.723 121.223 0.281 0.000 2.217 11 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 11 L C 2.523 179.538 176.870 0.241 0.000 1.107 11 L CA 1.429 56.425 54.840 0.260 0.000 0.783 11 L CB -0.728 41.453 42.059 0.204 0.000 0.919 11 L HN 0.462 nan 8.230 nan 0.000 0.442 12 H N -0.363 118.791 119.070 0.142 0.000 2.326 12 H HA -0.154 4.401 4.556 -0.002 0.000 0.301 12 H C 2.117 177.480 175.328 0.058 0.000 1.081 12 H CA 1.936 58.038 56.048 0.090 0.000 1.334 12 H CB -0.026 29.783 29.762 0.079 0.000 1.385 12 H HN 0.037 nan 8.280 nan 0.000 0.504 13 V N 0.376 120.312 119.914 0.037 0.000 2.548 13 V HA -0.136 3.983 4.120 -0.001 0.000 0.249 13 V C 2.079 178.066 176.094 -0.179 0.000 1.055 13 V CA 1.571 63.802 62.300 -0.114 0.000 1.065 13 V CB -0.581 31.311 31.823 0.115 0.000 0.681 13 V HN 0.700 nan 8.190 nan 0.000 0.462 14 W N 0.472 121.679 121.300 -0.155 0.000 2.402 14 W HA -0.144 4.515 4.660 -0.001 0.000 0.286 14 W C 2.225 178.618 176.519 -0.212 0.000 1.221 14 W CA 1.467 58.709 57.345 -0.171 0.000 1.257 14 W CB -0.195 29.222 29.460 -0.071 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 A N 0.802 123.554 122.820 -0.113 0.000 1.972 15 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 15 A C 1.949 179.345 177.584 -0.314 0.000 1.169 15 A CA 1.493 53.427 52.037 -0.172 0.000 0.635 15 A CB -0.526 18.414 19.000 -0.100 0.000 0.810 15 A HN 0.061 nan 8.150 nan 0.000 0.446 16 K N -0.255 119.887 120.400 -0.431 0.000 2.062 16 K HA 0.000 4.319 4.320 -0.001 0.000 0.205 16 K C 1.955 178.237 176.600 -0.530 0.000 1.051 16 K CA 1.185 57.202 56.287 -0.450 0.000 0.941 16 K CB -1.074 31.036 32.500 -0.650 0.000 0.719 16 K HN 0.338 nan 8.250 nan 0.000 0.440 17 V N 2.123 121.526 119.914 -0.851 0.000 2.332 17 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 17 V C 1.933 177.471 176.094 -0.927 0.000 1.055 17 V CA 1.695 63.225 62.300 -1.284 0.000 1.038 17 V CB -0.495 30.380 31.823 -1.580 0.000 0.651 17 V HN 0.389 nan 8.190 nan 0.000 0.450 18 E N 0.158 119.925 120.200 -0.722 0.000 2.463 18 E HA -0.112 4.238 4.350 -0.001 0.000 0.201 18 E C 2.131 178.590 176.600 -0.234 0.000 1.045 18 E CA 0.843 56.992 56.400 -0.418 0.000 0.872 18 E CB -0.211 29.321 29.700 -0.280 0.000 0.797 18 E HN 0.638 nan 8.360 nan 0.000 0.538 19 A N 1.371 124.062 122.820 -0.214 0.000 2.066 19 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 19 A C 0.949 178.505 177.584 -0.046 0.000 1.157 19 A CA 0.998 52.977 52.037 -0.096 0.000 0.670 19 A CB 0.300 19.264 19.000 -0.060 0.000 0.804 19 A HN 0.120 nan 8.150 nan 0.000 0.453 20 D N -1.505 118.873 120.400 -0.037 0.000 2.823 20 D HA 0.284 4.924 4.640 -0.001 0.000 0.255 20 D C 0.630 176.983 176.300 0.089 0.000 1.257 20 D CA -0.222 53.809 54.000 0.052 0.000 0.803 20 D CB 0.215 41.080 40.800 0.110 0.000 1.384 20 D HN -0.131 nan 8.370 nan 0.000 0.541 21 V N 1.578 121.472 119.914 -0.034 0.000 2.295 21 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 21 V C 2.640 178.751 176.094 0.028 0.000 1.049 21 V CA 2.235 64.504 62.300 -0.053 0.000 1.024 21 V CB -0.798 30.990 31.823 -0.058 0.000 0.648 21 V HN 0.569 nan 8.190 nan 0.000 0.447 22 A N 0.667 123.502 122.820 0.026 0.000 1.883 22 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 22 A C 2.439 180.037 177.584 0.023 0.000 1.186 22 A CA 2.151 54.203 52.037 0.025 0.000 0.624 22 A CB -1.328 17.679 19.000 0.012 0.000 0.822 22 A HN 0.537 nan 8.150 nan 0.000 0.444 23 G N -1.406 107.405 108.800 0.018 0.000 2.418 23 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 23 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 23 G C 1.387 176.239 174.900 -0.080 0.000 1.158 23 G CA 1.314 46.389 45.100 -0.043 0.000 0.771 23 G HN 0.689 nan 8.290 nan 0.000 0.545 24 H N 0.171 119.196 119.070 -0.076 0.000 2.389 24 H HA 0.054 4.609 4.556 -0.002 0.000 0.299 24 H C 2.809 178.106 175.328 -0.053 0.000 1.081 24 H CA 1.223 57.218 56.048 -0.088 0.000 1.345 24 H CB -0.356 29.317 29.762 -0.149 0.000 1.393 24 H HN 0.349 nan 8.280 nan 0.000 0.520 25 G N 0.229 109.091 108.800 0.103 0.000 2.446 25 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 25 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 25 G C 1.453 176.437 174.900 0.140 0.000 1.168 25 G CA 0.793 45.973 45.100 0.133 0.000 0.771 25 G HN 0.414 nan 8.290 nan 0.000 0.551 26 Q N 0.087 119.919 119.800 0.053 0.000 2.050 26 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 26 Q C 2.306 178.301 176.000 -0.008 0.000 0.980 26 Q CA 1.372 57.187 55.803 0.019 0.000 0.840 26 Q CB -0.159 28.566 28.738 -0.022 0.000 0.898 26 Q HN 0.326 nan 8.270 nan 0.000 0.424 27 D N 0.722 121.095 120.400 -0.046 0.000 2.123 27 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 27 D C 1.849 178.105 176.300 -0.073 0.000 0.992 27 D CA 1.041 55.001 54.000 -0.068 0.000 0.833 27 D CB -0.186 40.547 40.800 -0.112 0.000 0.954 27 D HN 0.237 nan 8.370 nan 0.000 0.455 28 I N -0.269 120.247 120.570 -0.089 0.000 2.202 28 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 28 I C 2.037 177.931 176.117 -0.372 0.000 1.091 28 I CA 0.802 61.985 61.300 -0.194 0.000 1.368 28 I CB -0.151 37.717 38.000 -0.220 0.000 1.058 28 I HN -0.105 nan 8.210 nan 0.000 0.410 29 F N 0.456 120.243 119.950 -0.271 0.000 2.259 29 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 29 F C 2.282 177.704 175.800 -0.630 0.000 1.088 29 F CA 1.201 58.852 58.000 -0.581 0.000 1.358 29 F CB -0.348 38.299 39.000 -0.588 0.000 1.040 29 F HN -0.054 nan 8.300 nan 0.000 0.505 30 I N -0.595 119.889 120.570 -0.143 0.000 2.252 30 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 30 I C 2.599 178.668 176.117 -0.081 0.000 1.102 30 I CA 0.927 62.196 61.300 -0.051 0.000 1.385 30 I CB -0.253 37.734 38.000 -0.021 0.000 1.064 30 I HN -0.018 nan 8.210 nan 0.000 0.414 31 R N 1.441 121.865 120.500 -0.126 0.000 2.073 31 R HA -0.201 4.138 4.340 -0.001 0.000 0.234 31 R C 2.157 178.365 176.300 -0.153 0.000 1.134 31 R CA 1.704 57.722 56.100 -0.137 0.000 0.952 31 R CB -0.939 29.290 30.300 -0.119 0.000 0.850 31 R HN 0.242 nan 8.270 nan 0.000 0.433 32 L N -0.217 120.879 121.223 -0.212 0.000 1.989 32 L HA -0.097 4.243 4.340 -0.001 0.000 0.211 32 L C 1.906 178.780 176.870 0.007 0.000 1.071 32 L CA 1.866 56.615 54.840 -0.152 0.000 0.749 32 L CB -0.752 41.106 42.059 -0.334 0.000 0.890 32 L HN 0.163 nan 8.230 nan 0.000 0.431 33 F N -0.004 119.949 119.950 0.005 0.000 2.186 33 F HA -0.118 4.407 4.527 -0.002 0.000 0.299 33 F C 2.374 178.141 175.800 -0.056 0.000 1.090 33 F CA 0.914 58.913 58.000 -0.003 0.000 1.307 33 F CB -1.029 37.966 39.000 -0.009 0.000 1.019 33 F HN 0.098 nan 8.300 nan 0.000 0.489 34 K N -0.138 120.315 120.400 0.090 0.000 2.116 34 K HA 0.028 4.347 4.320 -0.001 0.000 0.203 34 K C 2.200 178.726 176.600 -0.123 0.000 1.052 34 K CA 1.009 57.285 56.287 -0.018 0.000 0.952 34 K CB -0.752 31.721 32.500 -0.045 0.000 0.729 34 K HN 0.142 nan 8.250 nan 0.000 0.446 35 S N 0.122 115.694 115.700 -0.213 0.000 2.395 35 S HA -0.036 4.433 4.470 -0.001 0.000 0.225 35 S C 0.510 174.662 174.600 -0.747 0.000 1.027 35 S CA 0.676 58.595 58.200 -0.468 0.000 0.965 35 S CB -0.022 62.858 63.200 -0.533 0.000 0.812 35 S HN 0.313 nan 8.310 nan 0.000 0.482 36 H N -0.208 118.740 119.070 -0.203 0.000 2.380 36 H HA 0.268 4.823 4.556 -0.001 0.000 0.231 36 H C -2.369 172.909 175.328 -0.084 0.000 1.415 36 H CA -1.713 54.168 56.048 -0.277 0.000 1.433 36 H CB 0.762 30.167 29.762 -0.596 0.000 1.544 36 H HN 0.142 nan 8.280 nan 0.000 0.503 37 P HA -0.231 nan 4.420 nan 0.000 0.218 37 P C 1.774 179.122 177.300 0.079 0.000 1.146 37 P CA 1.302 64.437 63.100 0.058 0.000 0.820 37 P CB 0.399 32.107 31.700 0.014 0.000 0.778 38 E N -0.364 119.883 120.200 0.079 0.000 2.204 38 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 38 E C 1.433 178.106 176.600 0.123 0.000 0.990 38 E CA 1.989 58.458 56.400 0.115 0.000 0.821 38 E CB -1.579 28.219 29.700 0.164 0.000 0.750 38 E HN 0.328 nan 8.360 nan 0.000 0.477 39 T N -0.300 114.288 114.554 0.058 0.000 2.915 39 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 39 T C 1.949 176.930 174.700 0.468 0.000 1.071 39 T CA 0.841 63.035 62.100 0.157 0.000 1.132 39 T CB -0.325 68.676 68.868 0.221 0.000 0.878 39 T HN 0.114 nan 8.240 nan 0.000 0.479 40 L N 1.635 123.024 121.223 0.276 0.000 2.131 40 L HA 0.067 4.406 4.340 -0.001 0.000 0.210 40 L C 2.323 179.284 176.870 0.152 0.000 1.092 40 L CA 1.612 56.433 54.840 -0.031 0.000 0.759 40 L CB -0.814 41.015 42.059 -0.382 0.000 0.903 40 L HN 0.299 nan 8.230 nan 0.000 0.435 41 E N -0.799 119.497 120.200 0.160 0.000 2.333 41 E HA -0.178 4.171 4.350 -0.001 0.000 0.198 41 E C 1.584 178.276 176.600 0.152 0.000 1.007 41 E CA 0.409 56.892 56.400 0.140 0.000 0.845 41 E CB 0.045 29.824 29.700 0.133 0.000 0.766 41 E HN 0.383 nan 8.360 nan 0.000 0.507 42 K N 0.061 120.584 120.400 0.204 0.000 2.366 42 K HA 0.012 4.331 4.320 -0.001 0.000 0.198 42 K C 0.019 176.506 176.600 -0.188 0.000 1.044 42 K CA 0.416 56.716 56.287 0.022 0.000 0.973 42 K CB 0.113 32.620 32.500 0.012 0.000 0.767 42 K HN 0.047 nan 8.250 nan 0.000 0.475 43 F N 1.753 121.737 119.950 0.055 0.000 2.303 43 F HA 0.166 4.692 4.527 -0.002 0.000 0.368 43 F C 1.069 176.799 175.800 -0.118 0.000 1.105 43 F CA -0.749 57.227 58.000 -0.041 0.000 1.153 43 F CB 0.936 39.989 39.000 0.089 0.000 1.362 43 F HN -0.133 nan 8.300 nan 0.000 0.511 44 D N 1.728 122.111 120.400 -0.029 0.000 2.218 44 D HA -0.126 4.514 4.640 -0.001 0.000 0.204 44 D C 1.917 178.150 176.300 -0.110 0.000 0.976 44 D CA 1.159 55.129 54.000 -0.051 0.000 0.853 44 D CB 0.090 40.849 40.800 -0.069 0.000 0.939 44 D HN 0.550 nan 8.370 nan 0.000 0.481 45 R N -0.601 119.722 120.500 -0.295 0.000 2.193 45 R HA 0.018 4.357 4.340 -0.001 0.000 0.213 45 R C 1.017 177.071 176.300 -0.410 0.000 1.055 45 R CA 0.609 56.405 56.100 -0.507 0.000 0.995 45 R CB 0.109 29.845 30.300 -0.940 0.000 0.893 45 R HN 0.190 nan 8.270 nan 0.000 0.459 46 F N 0.185 120.195 119.950 0.100 0.000 2.767 46 F HA 0.182 4.708 4.527 -0.002 0.000 0.323 46 F C 1.483 177.204 175.800 -0.132 0.000 1.091 46 F CA -0.593 57.385 58.000 -0.038 0.000 1.192 46 F CB 0.084 38.940 39.000 -0.241 0.000 1.056 46 F HN -0.146 nan 8.300 nan 0.000 0.571 47 K N 1.114 121.591 120.400 0.127 0.000 2.442 47 K HA -0.196 4.123 4.320 -0.001 0.000 0.199 47 K C 1.497 178.119 176.600 0.037 0.000 1.044 47 K CA 1.869 58.177 56.287 0.035 0.000 0.941 47 K CB -0.796 31.742 32.500 0.063 0.000 0.759 47 K HN 0.441 nan 8.250 nan 0.000 0.472 48 H N 0.933 119.997 119.070 -0.011 0.000 2.512 48 H HA 0.137 4.692 4.556 -0.002 0.000 0.279 48 H C 0.544 175.865 175.328 -0.011 0.000 0.999 48 H CA -0.300 55.743 56.048 -0.009 0.000 1.283 48 H CB -0.566 29.195 29.762 -0.002 0.000 1.421 48 H HN 0.081 nan 8.280 nan 0.000 0.554 49 L N 2.274 123.142 121.223 -0.591 0.000 2.584 49 L HA -0.025 4.314 4.340 -0.001 0.000 0.272 49 L C 1.208 177.963 176.870 -0.190 0.000 1.195 49 L CA 0.305 54.900 54.840 -0.408 0.000 0.920 49 L CB 0.665 42.508 42.059 -0.361 0.000 1.173 49 L HN 0.197 nan 8.230 nan 0.000 0.489 50 K N 1.033 121.363 120.400 -0.116 0.000 2.244 50 K HA 0.075 4.394 4.320 -0.001 0.000 0.200 50 K C 0.696 177.267 176.600 -0.050 0.000 1.052 50 K CA 0.637 56.886 56.287 -0.063 0.000 0.980 50 K CB 0.427 32.907 32.500 -0.032 0.000 0.838 50 K HN 0.795 nan 8.250 nan 0.000 0.481 51 T N -2.477 112.048 114.554 -0.048 0.000 2.907 51 T HA 0.209 4.558 4.350 -0.001 0.000 0.290 51 T C 0.770 175.453 174.700 -0.028 0.000 1.066 51 T CA -0.896 61.185 62.100 -0.032 0.000 1.012 51 T CB 2.344 71.197 68.868 -0.024 0.000 1.184 51 T HN 0.065 nan 8.240 nan 0.000 0.522 52 E N 0.294 120.484 120.200 -0.017 0.000 2.153 52 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 52 E C 2.186 178.776 176.600 -0.018 0.000 0.988 52 E CA 1.203 57.597 56.400 -0.011 0.000 0.811 52 E CB -0.459 29.234 29.700 -0.012 0.000 0.746 52 E HN 0.760 nan 8.360 nan 0.000 0.466 53 A N 1.257 124.065 122.820 -0.020 0.000 1.902 53 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 53 A C 1.915 179.486 177.584 -0.022 0.000 1.181 53 A CA 1.663 53.689 52.037 -0.019 0.000 0.623 53 A CB -0.479 18.512 19.000 -0.016 0.000 0.818 53 A HN 0.325 nan 8.150 nan 0.000 0.443 54 E N -0.654 119.529 120.200 -0.028 0.000 2.106 54 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 54 E C 2.086 178.658 176.600 -0.047 0.000 0.984 54 E CA 1.304 57.682 56.400 -0.035 0.000 0.806 54 E CB -0.291 29.377 29.700 -0.053 0.000 0.750 54 E HN 0.671 nan 8.360 nan 0.000 0.458 55 M N 0.733 120.303 119.600 -0.050 0.000 2.086 55 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 55 M C 2.156 178.427 176.300 -0.048 0.000 1.067 55 M CA 1.527 56.795 55.300 -0.053 0.000 1.116 55 M CB -0.183 32.414 32.600 -0.004 0.000 1.348 55 M HN -0.063 nan 8.290 nan 0.000 0.407 56 K N 0.224 120.605 120.400 -0.033 0.000 2.147 56 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 56 K C 1.882 178.466 176.600 -0.027 0.000 1.049 56 K CA 1.392 57.661 56.287 -0.031 0.000 0.936 56 K CB -0.211 32.273 32.500 -0.027 0.000 0.722 56 K HN 0.302 nan 8.250 nan 0.000 0.446 57 A N 0.944 123.752 122.820 -0.021 0.000 2.169 57 A HA -0.001 4.318 4.320 -0.001 0.000 0.212 57 A C 1.059 178.643 177.584 -0.000 0.000 1.153 57 A CA 0.106 52.138 52.037 -0.009 0.000 0.756 57 A CB 0.067 19.066 19.000 -0.002 0.000 0.813 57 A HN 0.144 nan 8.150 nan 0.000 0.471 58 S N 0.083 115.776 115.700 -0.012 0.000 2.465 58 S HA 0.166 4.635 4.470 -0.001 0.000 0.280 58 S C 1.012 175.617 174.600 0.008 0.000 1.232 58 S CA -0.120 58.085 58.200 0.008 0.000 1.066 58 S CB 0.634 63.822 63.200 -0.020 0.000 0.929 58 S HN 0.447 nan 8.310 nan 0.000 0.494 59 E N 3.843 124.067 120.200 0.041 0.000 2.106 59 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 59 E C 1.162 177.803 176.600 0.068 0.000 0.984 59 E CA 1.621 58.047 56.400 0.043 0.000 0.806 59 E CB -0.046 29.682 29.700 0.048 0.000 0.750 59 E HN 0.750 nan 8.360 nan 0.000 0.458 60 D N -0.217 120.258 120.400 0.125 0.000 2.144 60 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 60 D C 1.905 178.324 176.300 0.199 0.000 0.984 60 D CA 0.669 54.800 54.000 0.220 0.000 0.834 60 D CB -0.184 40.822 40.800 0.342 0.000 0.955 60 D HN 0.195 nan 8.370 nan 0.000 0.465 61 L N 1.386 122.579 121.223 -0.050 0.000 2.056 61 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 61 L C 2.089 178.837 176.870 -0.203 0.000 1.078 61 L CA 1.734 56.283 54.840 -0.485 0.000 0.749 61 L CB -0.430 41.262 42.059 -0.612 0.000 0.901 61 L HN -0.158 nan 8.230 nan 0.000 0.433 62 K N -0.467 119.884 120.400 -0.081 0.000 2.057 62 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 62 K C 2.108 178.713 176.600 0.008 0.000 1.049 62 K CA 1.586 57.854 56.287 -0.031 0.000 0.931 62 K CB -0.041 32.453 32.500 -0.011 0.000 0.714 62 K HN 0.314 nan 8.250 nan 0.000 0.440 63 K N -0.741 119.686 120.400 0.046 0.000 2.097 63 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 63 K C 2.172 178.829 176.600 0.095 0.000 1.050 63 K CA 1.616 57.948 56.287 0.074 0.000 0.938 63 K CB -0.289 32.269 32.500 0.097 0.000 0.718 63 K HN 0.316 nan 8.250 nan 0.000 0.442 64 H N 0.404 119.484 119.070 0.017 0.000 2.353 64 H HA -0.049 4.506 4.556 -0.002 0.000 0.300 64 H C 2.002 177.306 175.328 -0.040 0.000 1.090 64 H CA 1.943 57.998 56.048 0.011 0.000 1.327 64 H CB -0.470 29.294 29.762 0.002 0.000 1.383 64 H HN 0.210 nan 8.280 nan 0.000 0.508 65 G N -0.069 108.624 108.800 -0.178 0.000 2.442 65 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 65 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 65 G C 1.838 176.757 174.900 0.032 0.000 1.141 65 G CA 1.141 46.223 45.100 -0.031 0.000 0.763 65 G HN 0.394 nan 8.290 nan 0.000 0.554 66 V N 0.874 120.798 119.914 0.017 0.000 2.358 66 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 66 V C 3.149 179.267 176.094 0.039 0.000 1.047 66 V CA 2.304 64.626 62.300 0.036 0.000 1.035 66 V CB -0.816 31.027 31.823 0.034 0.000 0.658 66 V HN 0.384 nan 8.190 nan 0.000 0.452 67 T N -0.044 114.519 114.554 0.016 0.000 2.746 67 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 67 T C 1.940 176.662 174.700 0.037 0.000 1.039 67 T CA 1.680 63.800 62.100 0.034 0.000 1.142 67 T CB -0.196 68.702 68.868 0.051 0.000 0.866 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 V N 1.522 121.428 119.914 -0.014 0.000 2.270 68 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 68 V C 2.503 178.664 176.094 0.112 0.000 1.043 68 V CA 1.434 63.775 62.300 0.068 0.000 1.014 68 V CB -0.642 31.268 31.823 0.145 0.000 0.645 68 V HN 0.440 nan 8.190 nan 0.000 0.447 69 L N -0.321 120.990 121.223 0.146 0.000 2.141 69 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 69 L C 2.571 179.592 176.870 0.253 0.000 1.094 69 L CA 1.688 56.668 54.840 0.233 0.000 0.763 69 L CB -0.964 41.214 42.059 0.198 0.000 0.908 69 L HN 0.390 nan 8.230 nan 0.000 0.437 70 T N -0.032 114.613 114.554 0.152 0.000 2.777 70 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 70 T C 2.040 176.794 174.700 0.090 0.000 1.040 70 T CA 1.276 63.455 62.100 0.131 0.000 1.141 70 T CB -0.114 68.806 68.868 0.087 0.000 0.868 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 A N 1.191 124.049 122.820 0.064 0.000 1.898 71 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 71 A C 2.219 179.770 177.584 -0.056 0.000 1.181 71 A CA 1.138 53.189 52.037 0.024 0.000 0.620 71 A CB -0.733 18.296 19.000 0.048 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.101 121.270 121.223 -0.090 0.000 2.056 72 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 72 L C 2.374 179.004 176.870 -0.399 0.000 1.078 72 L CA 2.206 56.872 54.840 -0.290 0.000 0.749 72 L CB -1.057 40.831 42.059 -0.284 0.000 0.901 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 G N -0.992 107.672 108.800 -0.227 0.000 2.418 73 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 73 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 73 G C 1.610 176.384 174.900 -0.210 0.000 1.158 73 G CA 0.799 45.711 45.100 -0.312 0.000 0.771 73 G HN 0.623 nan 8.290 nan 0.000 0.545 74 A N 0.614 123.382 122.820 -0.087 0.000 1.933 74 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 74 A C 2.399 179.930 177.584 -0.088 0.000 1.175 74 A CA 1.286 53.288 52.037 -0.058 0.000 0.628 74 A CB -0.317 18.675 19.000 -0.013 0.000 0.814 74 A HN 0.394 nan 8.150 nan 0.000 0.444 75 I N -0.442 120.054 120.570 -0.124 0.000 2.202 75 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 75 I C 2.336 178.396 176.117 -0.095 0.000 1.091 75 I CA 1.029 62.279 61.300 -0.083 0.000 1.368 75 I CB -0.312 37.595 38.000 -0.156 0.000 1.058 75 I HN 0.283 nan 8.210 nan 0.000 0.410 76 L N 0.470 121.556 121.223 -0.228 0.000 2.083 76 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 76 L C 2.355 179.083 176.870 -0.236 0.000 1.083 76 L CA 1.492 56.218 54.840 -0.191 0.000 0.752 76 L CB -0.592 41.220 42.059 -0.413 0.000 0.899 76 L HN 0.188 nan 8.230 nan 0.000 0.433 77 K N -0.252 120.017 120.400 -0.219 0.000 2.362 77 K HA -0.104 4.216 4.320 -0.001 0.000 0.200 77 K C 1.760 178.225 176.600 -0.225 0.000 1.046 77 K CA 0.557 56.735 56.287 -0.182 0.000 0.952 77 K CB 0.094 32.534 32.500 -0.099 0.000 0.753 77 K HN 0.109 nan 8.250 nan 0.000 0.466 78 K N 0.865 121.136 120.400 -0.216 0.000 2.432 78 K HA 0.005 4.324 4.320 -0.001 0.000 0.196 78 K C 0.023 176.412 176.600 -0.352 0.000 1.038 78 K CA 0.396 56.571 56.287 -0.187 0.000 0.986 78 K CB 0.112 32.581 32.500 -0.051 0.000 0.782 78 K HN 0.068 nan 8.250 nan 0.000 0.485 79 K N -0.054 119.884 120.400 -0.770 0.000 3.148 79 K HA -0.257 4.062 4.320 -0.001 0.000 0.267 79 K C 0.685 176.737 176.600 -0.912 0.000 0.996 79 K CA 0.291 55.537 56.287 -1.736 0.000 0.737 79 K CB -1.859 29.772 32.500 -1.448 0.000 1.308 79 K HN 0.494 nan 8.250 nan 0.000 0.470 80 G N -0.504 108.036 108.800 -0.433 0.000 2.258 80 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.233 80 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.233 80 G C -0.110 174.369 174.900 -0.701 0.000 1.006 80 G CA 0.257 45.154 45.100 -0.339 0.000 0.620 80 G HN 0.545 nan 8.290 nan 0.000 0.511 81 H N 1.369 120.218 119.070 -0.369 0.000 2.640 81 H HA 0.446 5.002 4.556 -0.001 0.000 0.220 81 H C 1.316 176.546 175.328 -0.163 0.000 1.852 81 H CA 0.416 56.312 56.048 -0.253 0.000 1.275 81 H CB -0.533 29.130 29.762 -0.165 0.000 1.675 81 H HN 0.769 nan 8.280 nan 0.000 0.523 82 H N -0.895 118.196 119.070 0.035 0.000 2.528 82 H HA 0.122 4.677 4.556 -0.002 0.000 0.282 82 H C 1.227 176.580 175.328 0.042 0.000 1.097 82 H CA -0.031 56.038 56.048 0.035 0.000 1.121 82 H CB 0.632 30.418 29.762 0.041 0.000 1.590 82 H HN 0.339 nan 8.280 nan 0.000 0.553 83 E N 2.717 123.044 120.200 0.213 0.000 2.086 83 E HA -0.217 4.132 4.350 -0.001 0.000 0.200 83 E C 2.346 179.018 176.600 0.120 0.000 1.012 83 E CA 2.214 58.713 56.400 0.164 0.000 0.812 83 E CB -0.288 29.464 29.700 0.087 0.000 0.743 83 E HN 0.540 nan 8.360 nan 0.000 0.453 84 A N 0.158 123.036 122.820 0.096 0.000 1.898 84 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 84 A C 2.071 179.700 177.584 0.076 0.000 1.181 84 A CA 1.804 53.885 52.037 0.072 0.000 0.620 84 A CB -0.637 18.396 19.000 0.055 0.000 0.819 84 A HN 0.282 nan 8.150 nan 0.000 0.442 85 E N -0.394 119.859 120.200 0.089 0.000 2.150 85 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 85 E C 1.715 178.360 176.600 0.075 0.000 0.985 85 E CA 0.673 57.119 56.400 0.077 0.000 0.814 85 E CB -0.297 29.447 29.700 0.074 0.000 0.752 85 E HN 0.448 nan 8.360 nan 0.000 0.466 86 L N 0.782 122.052 121.223 0.078 0.000 2.156 86 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 86 L C 1.759 178.663 176.870 0.056 0.000 1.095 86 L CA 1.453 56.322 54.840 0.049 0.000 0.770 86 L CB -0.251 41.815 42.059 0.010 0.000 0.914 86 L HN 0.000 nan 8.230 nan 0.000 0.439 87 K N -0.020 120.420 120.400 0.066 0.000 1.987 87 K HA -0.182 4.137 4.320 -0.001 0.000 0.216 87 K C -0.389 176.256 176.600 0.074 0.000 1.051 87 K CA 2.069 58.395 56.287 0.065 0.000 0.942 87 K CB -1.448 31.087 32.500 0.058 0.000 0.722 87 K HN 0.326 nan 8.250 nan 0.000 0.444 88 P HA -0.154 nan 4.420 nan 0.000 0.219 88 P C 1.483 178.860 177.300 0.129 0.000 1.150 88 P CA 1.049 64.202 63.100 0.088 0.000 0.814 88 P CB 0.100 31.849 31.700 0.081 0.000 0.787 89 L N 0.355 121.657 121.223 0.131 0.000 2.056 89 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 89 L C 2.579 179.568 176.870 0.198 0.000 1.078 89 L CA 1.955 56.891 54.840 0.160 0.000 0.749 89 L CB -1.474 40.634 42.059 0.080 0.000 0.901 89 L HN -0.096 nan 8.230 nan 0.000 0.433 90 A N -1.105 121.803 122.820 0.145 0.000 1.902 90 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 90 A C 2.312 180.038 177.584 0.236 0.000 1.181 90 A CA 1.787 53.958 52.037 0.223 0.000 0.623 90 A CB -0.686 18.404 19.000 0.151 0.000 0.818 90 A HN 0.644 nan 8.150 nan 0.000 0.443 91 Q N 0.356 120.236 119.800 0.134 0.000 2.046 91 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 91 Q C 2.284 178.278 176.000 -0.011 0.000 0.975 91 Q CA 2.410 58.242 55.803 0.048 0.000 0.836 91 Q CB -0.224 28.531 28.738 0.028 0.000 0.896 91 Q HN 0.770 nan 8.270 nan 0.000 0.428 92 S N -0.713 115.014 115.700 0.044 0.000 2.383 92 S HA -0.185 4.285 4.470 -0.001 0.000 0.227 92 S C 1.504 175.947 174.600 -0.261 0.000 1.026 92 S CA 1.374 59.498 58.200 -0.126 0.000 0.981 92 S CB -0.555 62.647 63.200 0.003 0.000 0.818 92 S HN 0.534 nan 8.310 nan 0.000 0.472 93 H N 1.409 120.488 119.070 0.016 0.000 2.502 93 H HA 0.471 5.025 4.556 -0.002 0.000 0.283 93 H C 2.297 177.507 175.328 -0.197 0.000 1.015 93 H CA 0.904 57.015 56.048 0.106 0.000 1.298 93 H CB -0.347 29.603 29.762 0.313 0.000 1.411 93 H HN 0.592 nan 8.280 nan 0.000 0.556 94 A N -0.503 122.143 122.820 -0.291 0.000 1.911 94 A HA -0.027 4.293 4.320 -0.001 0.000 0.212 94 A C 2.159 179.244 177.584 -0.832 0.000 1.189 94 A CA 1.454 52.910 52.037 -0.969 0.000 0.639 94 A CB -0.317 18.207 19.000 -0.794 0.000 0.839 94 A HN 0.362 nan 8.150 nan 0.000 0.449 95 T N -0.909 113.375 114.554 -0.449 0.000 2.983 95 T HA 0.052 4.401 4.350 -0.001 0.000 0.250 95 T C 1.960 176.468 174.700 -0.320 0.000 1.037 95 T CA 1.327 63.226 62.100 -0.335 0.000 1.142 95 T CB 0.078 68.821 68.868 -0.209 0.000 0.876 95 T HN 0.447 nan 8.240 nan 0.000 0.455 96 K N -0.024 120.141 120.400 -0.392 0.000 2.108 96 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 96 K C 2.180 178.552 176.600 -0.380 0.000 1.036 96 K CA 0.550 56.585 56.287 -0.419 0.000 0.965 96 K CB 0.105 32.255 32.500 -0.583 0.000 0.804 96 K HN 0.288 nan 8.250 nan 0.000 0.454 97 H N 0.635 119.551 119.070 -0.257 0.000 2.482 97 H HA 0.123 4.678 4.556 -0.002 0.000 0.286 97 H C -0.023 175.156 175.328 -0.248 0.000 1.017 97 H CA 0.628 56.514 56.048 -0.269 0.000 1.322 97 H CB 0.187 29.727 29.762 -0.370 0.000 1.426 97 H HN 0.030 nan 8.280 nan 0.000 0.546 98 K N 0.648 120.889 120.400 -0.265 0.000 3.939 98 K HA -0.108 4.211 4.320 -0.001 0.000 0.281 98 K C -1.144 175.369 176.600 -0.145 0.000 0.981 98 K CA 0.161 56.218 56.287 -0.384 0.000 0.833 98 K CB -1.418 30.948 32.500 -0.223 0.000 1.501 98 K HN 0.204 nan 8.250 nan 0.000 0.445 99 I N 1.505 122.045 120.570 -0.050 0.000 2.307 99 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 99 I C -1.892 174.397 176.117 0.286 0.000 1.021 99 I CA -2.837 58.555 61.300 0.153 0.000 1.224 99 I CB 0.773 38.983 38.000 0.349 0.000 1.376 99 I HN 0.023 nan 8.210 nan 0.000 0.470 100 P HA 0.186 nan 4.420 nan 0.000 0.271 100 P C 1.342 178.695 177.300 0.088 0.000 1.218 100 P CA -0.366 62.751 63.100 0.028 0.000 0.780 100 P CB 1.082 32.593 31.700 -0.316 0.000 0.901 101 I N 1.897 122.525 120.570 0.098 0.000 2.315 101 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 101 I C 2.036 178.105 176.117 -0.080 0.000 1.125 101 I CA 1.771 63.065 61.300 -0.009 0.000 1.392 101 I CB -1.016 36.945 38.000 -0.064 0.000 1.065 101 I HN 0.575 nan 8.210 nan 0.000 0.424 102 K N 0.413 120.732 120.400 -0.136 0.000 2.103 102 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 102 K C 2.203 178.525 176.600 -0.463 0.000 1.048 102 K CA 1.590 57.694 56.287 -0.306 0.000 0.930 102 K CB -0.140 32.209 32.500 -0.252 0.000 0.716 102 K HN 0.141 nan 8.250 nan 0.000 0.444 103 Y N 0.946 121.035 120.300 -0.351 0.000 2.373 103 Y HA -0.061 4.488 4.550 -0.002 0.000 0.293 103 Y C 1.921 177.816 175.900 -0.008 0.000 1.129 103 Y CA 0.503 58.517 58.100 -0.142 0.000 1.226 103 Y CB -0.306 38.240 38.460 0.143 0.000 1.000 103 Y HN 0.036 nan 8.280 nan 0.000 0.549 104 L N -0.648 120.663 121.223 0.146 0.000 2.217 104 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 104 L C 2.095 179.016 176.870 0.085 0.000 1.107 104 L CA 1.132 56.057 54.840 0.141 0.000 0.783 104 L CB -0.385 41.712 42.059 0.064 0.000 0.919 104 L HN 0.175 nan 8.230 nan 0.000 0.442 105 E N -0.190 119.990 120.200 -0.033 0.000 2.072 105 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 105 E C 2.143 178.801 176.600 0.097 0.000 0.985 105 E CA 1.013 57.401 56.400 -0.020 0.000 0.801 105 E CB -0.012 29.612 29.700 -0.125 0.000 0.750 105 E HN 0.290 nan 8.360 nan 0.000 0.452 106 F N 0.725 120.660 119.950 -0.026 0.000 2.134 106 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 106 F C 2.272 178.066 175.800 -0.010 0.000 1.097 106 F CA 0.661 58.583 58.000 -0.130 0.000 1.264 106 F CB -0.690 38.086 39.000 -0.373 0.000 1.001 106 F HN 0.039 nan 8.300 nan 0.000 0.479 107 I N -1.024 119.671 120.570 0.210 0.000 2.546 107 I HA -0.230 3.939 4.170 -0.001 0.000 0.255 107 I C 2.173 178.332 176.117 0.069 0.000 1.163 107 I CA 0.786 62.135 61.300 0.082 0.000 1.457 107 I CB -0.184 37.848 38.000 0.053 0.000 1.092 107 I HN -0.016 nan 8.210 nan 0.000 0.434 108 S N 0.352 116.121 115.700 0.115 0.000 2.383 108 S HA -0.242 4.227 4.470 -0.001 0.000 0.227 108 S C 1.831 176.503 174.600 0.121 0.000 1.026 108 S CA 1.558 59.824 58.200 0.110 0.000 0.981 108 S CB -0.245 63.028 63.200 0.121 0.000 0.818 108 S HN 0.554 nan 8.310 nan 0.000 0.472 109 E N 1.337 121.623 120.200 0.144 0.000 2.077 109 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 109 E C 2.109 178.791 176.600 0.137 0.000 0.989 109 E CA 1.004 57.498 56.400 0.155 0.000 0.800 109 E CB -0.244 29.572 29.700 0.195 0.000 0.746 109 E HN 0.469 nan 8.360 nan 0.000 0.452 110 A N 1.068 123.944 122.820 0.093 0.000 1.933 110 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 110 A C 2.156 179.775 177.584 0.058 0.000 1.175 110 A CA 1.227 53.288 52.037 0.039 0.000 0.628 110 A CB -0.556 18.405 19.000 -0.065 0.000 0.814 110 A HN 0.340 nan 8.150 nan 0.000 0.444 111 I N -0.444 120.153 120.570 0.045 0.000 2.226 111 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 111 I C 2.283 178.441 176.117 0.069 0.000 1.100 111 I CA 1.284 62.615 61.300 0.052 0.000 1.374 111 I CB -0.286 37.757 38.000 0.072 0.000 1.057 111 I HN 0.298 nan 8.210 nan 0.000 0.413 112 I N 0.010 120.662 120.570 0.136 0.000 2.226 112 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 112 I C 2.652 178.882 176.117 0.189 0.000 1.100 112 I CA 1.571 62.998 61.300 0.212 0.000 1.374 112 I CB -0.533 37.634 38.000 0.278 0.000 1.057 112 I HN 0.300 nan 8.210 nan 0.000 0.413 113 H N 0.541 119.663 119.070 0.088 0.000 2.321 113 H HA -0.144 4.411 4.556 -0.002 0.000 0.300 113 H C 2.140 177.502 175.328 0.056 0.000 1.087 113 H CA 2.048 58.146 56.048 0.083 0.000 1.319 113 H CB -0.055 29.730 29.762 0.037 0.000 1.379 113 H HN 0.038 nan 8.280 nan 0.000 0.501 114 V N 0.694 120.635 119.914 0.045 0.000 2.358 114 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 114 V C 2.626 178.641 176.094 -0.131 0.000 1.047 114 V CA 1.711 63.978 62.300 -0.054 0.000 1.035 114 V CB -0.537 31.282 31.823 -0.006 0.000 0.658 114 V HN 0.433 nan 8.190 nan 0.000 0.452 115 L N -0.507 120.602 121.223 -0.190 0.000 2.093 115 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 115 L C 2.583 179.226 176.870 -0.379 0.000 1.085 115 L CA 2.003 56.613 54.840 -0.384 0.000 0.755 115 L CB -0.866 40.588 42.059 -1.009 0.000 0.904 115 L HN 0.455 nan 8.230 nan 0.000 0.435 116 H N -0.033 118.862 119.070 -0.291 0.000 2.353 116 H HA -0.120 4.436 4.556 -0.001 0.000 0.300 116 H C 2.379 177.666 175.328 -0.069 0.000 1.090 116 H CA 1.883 57.969 56.048 0.064 0.000 1.327 116 H CB 0.182 30.027 29.762 0.137 0.000 1.383 116 H HN 0.130 nan 8.280 nan 0.000 0.508 117 S N 0.000 115.565 115.700 -0.225 0.000 2.371 117 S HA -0.022 4.447 4.470 -0.001 0.000 0.224 117 S C 2.071 176.497 174.600 -0.290 0.000 1.029 117 S CA 0.908 58.938 58.200 -0.284 0.000 0.978 117 S CB 0.029 63.059 63.200 -0.282 0.000 0.833 117 S HN 0.429 nan 8.310 nan 0.000 0.466 118 R N 0.263 120.558 120.500 -0.341 0.000 2.127 118 R HA 0.094 4.434 4.340 -0.001 0.000 0.217 118 R C 0.175 176.046 176.300 -0.715 0.000 1.074 118 R CA 0.813 56.585 56.100 -0.547 0.000 0.991 118 R CB 0.013 29.881 30.300 -0.719 0.000 0.895 118 R HN 0.469 nan 8.270 nan 0.000 0.450 119 H N -0.045 118.959 119.070 -0.110 0.000 2.551 119 H HA 0.183 4.738 4.556 -0.002 0.000 0.238 119 H C -1.845 173.493 175.328 0.018 0.000 1.345 119 H CA -1.641 54.379 56.048 -0.047 0.000 1.105 119 H CB 1.006 30.739 29.762 -0.049 0.000 1.805 119 H HN 0.089 nan 8.280 nan 0.000 0.553 120 P HA -0.145 nan 4.420 nan 0.000 0.216 120 P C 1.738 179.091 177.300 0.088 0.000 1.150 120 P CA 1.351 64.453 63.100 0.003 0.000 0.843 120 P CB 0.023 31.651 31.700 -0.118 0.000 0.787 121 G N -0.372 108.481 108.800 0.087 0.000 2.443 121 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.219 121 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.219 121 G C 1.392 176.380 174.900 0.148 0.000 1.131 121 G CA 0.348 45.507 45.100 0.097 0.000 0.775 121 G HN 0.272 nan 8.290 nan 0.000 0.547 122 N N -0.754 118.072 118.700 0.210 0.000 2.204 122 N HA 0.165 4.905 4.740 -0.001 0.000 0.219 122 N C -0.893 174.833 175.510 0.361 0.000 1.151 122 N CA -0.259 52.951 53.050 0.267 0.000 0.867 122 N CB 0.771 39.393 38.487 0.224 0.000 1.043 122 N HN 0.203 nan 8.380 nan 0.000 0.516 123 F N 0.926 120.943 119.950 0.112 0.000 2.566 123 F HA 0.444 4.970 4.527 -0.002 0.000 0.347 123 F C 0.829 176.700 175.800 0.118 0.000 1.515 123 F CA -0.946 57.126 58.000 0.120 0.000 1.103 123 F CB 0.133 39.219 39.000 0.144 0.000 1.385 123 F HN -0.168 nan 8.300 nan 0.000 0.560 124 G N 0.461 109.270 108.800 0.015 0.000 2.553 124 G HA2 0.383 4.342 3.960 -0.001 0.000 0.278 124 G HA3 0.383 4.342 3.960 -0.001 0.000 0.278 124 G C 1.099 175.915 174.900 -0.140 0.000 1.349 124 G CA -0.007 45.082 45.100 -0.019 0.000 1.037 124 G HN 0.498 nan 8.290 nan 0.000 0.508 125 A N -0.502 122.265 122.820 -0.088 0.000 1.892 125 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 125 A C 2.028 179.524 177.584 -0.147 0.000 1.188 125 A CA 2.381 54.349 52.037 -0.114 0.000 0.631 125 A CB -0.619 18.344 19.000 -0.062 0.000 0.822 125 A HN 0.543 nan 8.150 nan 0.000 0.447 126 D N -0.097 120.237 120.400 -0.110 0.000 2.117 126 D HA -0.056 4.583 4.640 -0.001 0.000 0.197 126 D C 2.241 178.459 176.300 -0.137 0.000 0.987 126 D CA 1.569 55.507 54.000 -0.102 0.000 0.829 126 D CB -0.492 40.269 40.800 -0.064 0.000 0.961 126 D HN 0.444 nan 8.370 nan 0.000 0.460 127 A N 0.739 123.461 122.820 -0.164 0.000 1.930 127 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 127 A C 2.145 179.494 177.584 -0.392 0.000 1.175 127 A CA 1.677 53.609 52.037 -0.175 0.000 0.627 127 A CB -0.646 18.308 19.000 -0.076 0.000 0.815 127 A HN 0.239 nan 8.150 nan 0.000 0.443 128 Q N -0.650 118.727 119.800 -0.705 0.000 2.119 128 Q HA -0.084 4.256 4.340 -0.001 0.000 0.201 128 Q C 2.024 177.859 176.000 -0.276 0.000 0.972 128 Q CA 1.440 56.764 55.803 -0.798 0.000 0.847 128 Q CB -0.476 27.834 28.738 -0.714 0.000 0.903 128 Q HN 0.577 nan 8.270 nan 0.000 0.433 129 G N 0.210 108.885 108.800 -0.208 0.000 2.422 129 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 129 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 129 G C 1.419 176.251 174.900 -0.113 0.000 1.146 129 G CA 0.800 45.825 45.100 -0.125 0.000 0.769 129 G HN 0.481 nan 8.290 nan 0.000 0.547 130 A N 0.264 123.009 122.820 -0.124 0.000 1.898 130 A HA 0.048 4.367 4.320 -0.001 0.000 0.216 130 A C 2.304 179.822 177.584 -0.109 0.000 1.181 130 A CA 2.174 54.130 52.037 -0.135 0.000 0.620 130 A CB -0.353 18.582 19.000 -0.109 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.608 120.201 119.600 -0.011 0.000 2.117 131 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 131 M C 1.689 178.020 176.300 0.052 0.000 1.065 131 M CA 2.198 57.553 55.300 0.091 0.000 1.114 131 M CB -0.843 31.959 32.600 0.336 0.000 1.361 131 M HN 0.514 nan 8.290 nan 0.000 0.408 132 N N 0.007 118.726 118.700 0.033 0.000 2.120 132 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 132 N C 1.727 177.231 175.510 -0.011 0.000 1.024 132 N CA 1.814 54.881 53.050 0.028 0.000 0.852 132 N CB -0.233 38.260 38.487 0.011 0.000 1.003 132 N HN 0.489 nan 8.380 nan 0.000 0.424 133 K N -0.428 119.934 120.400 -0.064 0.000 2.057 133 K HA -0.037 4.282 4.320 -0.001 0.000 0.207 133 K C 1.843 178.376 176.600 -0.113 0.000 1.049 133 K CA 1.214 57.441 56.287 -0.100 0.000 0.931 133 K CB -0.264 32.140 32.500 -0.160 0.000 0.714 133 K HN 0.272 nan 8.250 nan 0.000 0.440 134 A N 0.982 123.708 122.820 -0.156 0.000 1.930 134 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 134 A C 2.032 179.644 177.584 0.047 0.000 1.175 134 A CA 1.152 53.111 52.037 -0.130 0.000 0.627 134 A CB -0.467 18.439 19.000 -0.156 0.000 0.815 134 A HN 0.301 nan 8.150 nan 0.000 0.443 135 L N -0.829 120.424 121.223 0.050 0.000 2.156 135 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 135 L C 2.480 179.440 176.870 0.151 0.000 1.095 135 L CA 1.060 55.974 54.840 0.124 0.000 0.770 135 L CB -0.502 41.616 42.059 0.098 0.000 0.914 135 L HN 0.462 nan 8.230 nan 0.000 0.439 136 E N 0.141 120.383 120.200 0.070 0.000 2.106 136 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 136 E C 2.109 178.731 176.600 0.038 0.000 0.984 136 E CA 0.932 57.354 56.400 0.037 0.000 0.806 136 E CB -0.094 29.609 29.700 0.005 0.000 0.750 136 E HN 0.255 nan 8.360 nan 0.000 0.458 137 L N 0.839 122.103 121.223 0.069 0.000 2.017 137 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 137 L C 2.170 179.124 176.870 0.140 0.000 1.073 137 L CA 1.527 56.431 54.840 0.107 0.000 0.745 137 L CB -0.602 41.553 42.059 0.161 0.000 0.894 137 L HN 0.060 nan 8.230 nan 0.000 0.432 138 F N 0.641 120.597 119.950 0.010 0.000 2.069 138 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 138 F C 2.548 178.275 175.800 -0.122 0.000 1.113 138 F CA 1.889 59.829 58.000 -0.100 0.000 1.214 138 F CB -0.431 38.503 39.000 -0.109 0.000 0.978 138 F HN 0.026 nan 8.300 nan 0.000 0.474 139 R N 0.367 120.705 120.500 -0.271 0.000 2.096 139 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 139 R C 2.404 178.513 176.300 -0.320 0.000 1.127 139 R CA 1.550 57.412 56.100 -0.396 0.000 0.968 139 R CB -0.515 29.695 30.300 -0.150 0.000 0.861 139 R HN 0.369 nan 8.270 nan 0.000 0.440 140 K N 0.997 121.291 120.400 -0.177 0.000 2.025 140 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 140 K C 1.155 177.671 176.600 -0.141 0.000 1.049 140 K CA 1.870 58.082 56.287 -0.125 0.000 0.933 140 K CB 0.050 32.518 32.500 -0.053 0.000 0.714 140 K HN -0.024 nan 8.250 nan 0.000 0.438 141 D N 0.860 121.182 120.400 -0.130 0.000 2.178 141 D HA -0.101 4.538 4.640 -0.001 0.000 0.202 141 D C 1.923 178.098 176.300 -0.208 0.000 0.974 141 D CA 0.628 54.572 54.000 -0.094 0.000 0.841 141 D CB 0.040 40.871 40.800 0.052 0.000 0.953 141 D HN 0.205 nan 8.370 nan 0.000 0.478 142 I N 1.069 121.387 120.570 -0.420 0.000 2.252 142 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 142 I C 2.357 178.160 176.117 -0.523 0.000 1.102 142 I CA 0.591 61.564 61.300 -0.544 0.000 1.385 142 I CB -1.004 36.460 38.000 -0.893 0.000 1.064 142 I HN -0.118 nan 8.210 nan 0.000 0.414 143 A N 0.855 123.410 122.820 -0.441 0.000 1.902 143 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 143 A C 2.563 180.095 177.584 -0.086 0.000 1.181 143 A CA 1.934 53.802 52.037 -0.282 0.000 0.623 143 A CB -0.721 18.163 19.000 -0.193 0.000 0.818 143 A HN 0.410 nan 8.150 nan 0.000 0.443 144 A N -0.347 122.424 122.820 -0.083 0.000 1.933 144 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 144 A C 2.073 179.671 177.584 0.024 0.000 1.175 144 A CA 1.779 53.804 52.037 -0.020 0.000 0.628 144 A CB -0.311 18.674 19.000 -0.024 0.000 0.814 144 A HN 0.357 nan 8.150 nan 0.000 0.444 145 K N -0.966 119.445 120.400 0.017 0.000 2.097 145 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 145 K C 1.806 178.525 176.600 0.198 0.000 1.050 145 K CA 1.073 57.407 56.287 0.079 0.000 0.938 145 K CB -0.740 31.794 32.500 0.057 0.000 0.718 145 K HN 0.555 nan 8.250 nan 0.000 0.442 146 Y N 2.109 122.422 120.300 0.022 0.000 2.114 146 Y HA -0.226 4.322 4.550 -0.003 0.000 0.282 146 Y C 2.218 178.156 175.900 0.063 0.000 1.165 146 Y CA 1.127 59.279 58.100 0.086 0.000 1.148 146 Y CB -0.526 37.997 38.460 0.105 0.000 0.972 146 Y HN 0.095 nan 8.280 nan 0.000 0.504 147 K N -0.060 120.450 120.400 0.184 0.000 2.032 147 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 147 K C 1.954 178.593 176.600 0.064 0.000 1.048 147 K CA 1.838 58.175 56.287 0.083 0.000 0.927 147 K CB -0.299 32.228 32.500 0.045 0.000 0.712 147 K HN 0.405 nan 8.250 nan 0.000 0.441 148 E N 0.753 120.993 120.200 0.067 0.000 2.153 148 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 148 E C 1.779 178.408 176.600 0.048 0.000 0.988 148 E CA 0.837 57.266 56.400 0.048 0.000 0.811 148 E CB -0.033 29.695 29.700 0.046 0.000 0.746 148 E HN 0.253 nan 8.360 nan 0.000 0.466 149 L N -0.789 120.475 121.223 0.069 0.000 2.554 149 L HA 0.117 4.457 4.340 -0.001 0.000 0.226 149 L C 1.376 178.268 176.870 0.037 0.000 1.137 149 L CA 0.432 55.301 54.840 0.049 0.000 0.863 149 L CB 0.139 42.232 42.059 0.056 0.000 0.985 149 L HN 0.306 nan 8.230 nan 0.000 0.451 150 G N -0.742 108.087 108.800 0.048 0.000 2.141 150 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.231 150 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.231 150 G C -0.208 174.731 174.900 0.065 0.000 0.984 150 G CA -0.336 44.786 45.100 0.037 0.000 0.660 150 G HN 0.246 nan 8.290 nan 0.000 0.525 151 Y N 0.909 121.147 120.300 -0.103 0.000 2.328 151 Y HA 0.618 5.169 4.550 0.002 0.000 0.337 151 Y C 1.076 176.912 175.900 -0.107 0.000 0.966 151 Y CA -0.305 57.690 58.100 -0.174 0.000 1.136 151 Y CB 1.587 39.818 38.460 -0.380 0.000 1.170 151 Y HN 0.133 nan 8.280 nan 0.000 0.470 152 Q N 4.281 123.770 119.800 -0.519 0.000 2.163 152 Q HA 0.146 4.485 4.340 -0.001 0.000 0.198 152 Q C 1.171 176.809 176.000 -0.602 0.000 0.954 152 Q CA 0.706 56.263 55.803 -0.410 0.000 0.851 152 Q CB -0.109 28.470 28.738 -0.265 0.000 0.928 152 Q HN 1.030 nan 8.270 nan 0.000 0.459 153 G N 0.000 108.072 108.800 -1.213 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 44.567 45.100 -0.888 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925