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 1jts_1_C DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL ICHLATMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE SNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.889 176.870 0.031 0.000 1.165 14 L CA 0.000 54.850 54.840 0.017 0.000 0.813 14 L CB 0.000 42.069 42.059 0.016 0.000 0.961 15 L N 1.027 122.264 121.223 0.024 0.000 2.343 15 L HA 0.391 4.731 4.340 0.000 0.000 0.275 15 L C -0.288 176.616 176.870 0.057 0.000 1.056 15 L CA -0.106 54.759 54.840 0.041 0.000 0.804 15 L CB 1.140 43.208 42.059 0.015 0.000 1.203 15 L HN 0.523 nan 8.230 nan 0.000 0.440 16 Y N 1.576 121.873 120.300 -0.005 0.000 2.411 16 Y HA 0.310 4.860 4.550 0.000 0.000 0.333 16 Y C 0.270 176.166 175.900 -0.005 0.000 1.186 16 Y CA 0.610 58.707 58.100 -0.005 0.000 1.381 16 Y CB 0.964 39.422 38.460 -0.004 0.000 1.273 16 Y HN 0.656 nan 8.280 nan 0.000 0.546 17 T N 5.697 119.573 114.554 -1.131 0.000 3.047 17 T HA 0.265 4.615 4.350 0.000 0.000 0.340 17 T C 0.100 174.299 174.700 -0.836 0.000 1.421 17 T CA -0.808 60.782 62.100 -0.850 0.000 1.090 17 T CB 1.082 69.741 68.868 -0.349 0.000 1.292 17 T HN 0.850 nan 8.240 nan 0.000 0.480 18 R N 1.887 122.059 120.500 -0.546 0.000 2.328 18 R HA 0.051 4.391 4.340 0.000 0.000 0.207 18 R C 0.949 177.160 176.300 -0.149 0.000 1.056 18 R CA 0.075 56.032 56.100 -0.239 0.000 1.016 18 R CB -0.087 30.158 30.300 -0.092 0.000 0.872 18 R HN 0.438 nan 8.270 nan 0.000 0.471 19 N N 2.958 121.556 118.700 -0.171 0.000 2.418 19 N HA -0.102 4.638 4.740 0.000 0.000 0.277 19 N C -0.252 175.211 175.510 -0.079 0.000 1.317 19 N CA 0.358 53.345 53.050 -0.104 0.000 0.922 19 N CB 0.546 38.971 38.487 -0.102 0.000 1.194 19 N HN 0.175 nan 8.380 nan 0.000 0.485 20 D N 3.134 123.506 120.400 -0.047 0.000 2.644 20 D HA -0.028 4.612 4.640 0.000 0.000 0.252 20 D C -0.153 176.135 176.300 -0.021 0.000 1.254 20 D CA -0.161 53.825 54.000 -0.024 0.000 0.884 20 D CB -0.343 40.450 40.800 -0.011 0.000 1.034 20 D HN 0.018 nan 8.370 nan 0.000 0.473 21 V N 1.453 121.350 119.914 -0.029 0.000 2.546 21 V HA 0.122 4.242 4.120 0.000 0.000 0.284 21 V C 0.880 176.964 176.094 -0.015 0.000 1.050 21 V CA -0.876 61.410 62.300 -0.022 0.000 0.981 21 V CB 1.259 33.066 31.823 -0.028 0.000 0.990 21 V HN 0.463 nan 8.190 nan 0.000 0.474 22 S N 2.421 118.116 115.700 -0.009 0.000 2.593 22 S HA -0.058 4.412 4.470 0.000 0.000 0.300 22 S C 0.730 175.328 174.600 -0.004 0.000 1.267 22 S CA -0.173 58.025 58.200 -0.004 0.000 1.065 22 S CB 0.163 63.361 63.200 -0.003 0.000 0.807 22 S HN 0.759 nan 8.310 nan 0.000 0.499 23 D N 2.510 122.912 120.400 0.002 0.000 2.228 23 D HA -0.109 4.531 4.640 0.000 0.000 0.203 23 D C 1.922 178.222 176.300 -0.001 0.000 0.988 23 D CA 1.664 55.666 54.000 0.003 0.000 0.864 23 D CB -0.231 40.577 40.800 0.012 0.000 0.928 23 D HN 0.599 nan 8.370 nan 0.000 0.469 24 S N -0.270 115.429 115.700 -0.001 0.000 2.335 24 S HA -0.184 4.286 4.470 0.000 0.000 0.217 24 S C 1.903 176.499 174.600 -0.007 0.000 1.032 24 S CA 1.238 59.436 58.200 -0.003 0.000 0.985 24 S CB -0.155 63.044 63.200 -0.002 0.000 0.896 24 S HN 0.121 nan 8.310 nan 0.000 0.445 25 E N 1.024 121.218 120.200 -0.009 0.000 2.085 25 E HA -0.123 4.227 4.350 0.000 0.000 0.194 25 E C 2.054 178.645 176.600 -0.015 0.000 0.994 25 E CA 1.416 57.809 56.400 -0.012 0.000 0.801 25 E CB -0.099 29.593 29.700 -0.014 0.000 0.743 25 E HN 0.477 nan 8.360 nan 0.000 0.453 26 K N 0.273 120.663 120.400 -0.015 0.000 1.987 26 K HA -0.201 4.119 4.320 0.000 0.000 0.216 26 K C 2.243 178.834 176.600 -0.016 0.000 1.051 26 K CA 1.896 58.172 56.287 -0.019 0.000 0.942 26 K CB -0.222 32.267 32.500 -0.018 0.000 0.722 26 K HN 0.034 nan 8.250 nan 0.000 0.444 27 K N 0.422 120.816 120.400 -0.011 0.000 2.074 27 K HA -0.183 4.137 4.320 0.000 0.000 0.209 27 K C 2.282 178.876 176.600 -0.011 0.000 1.048 27 K CA 1.376 57.657 56.287 -0.009 0.000 0.926 27 K CB -0.259 32.238 32.500 -0.004 0.000 0.713 27 K HN 0.200 nan 8.250 nan 0.000 0.444 28 A N 1.092 123.905 122.820 -0.011 0.000 1.851 28 A HA -0.209 4.111 4.320 0.000 0.000 0.216 28 A C 2.325 179.899 177.584 -0.016 0.000 1.195 28 A CA 2.379 54.408 52.037 -0.012 0.000 0.622 28 A CB -1.197 17.796 19.000 -0.012 0.000 0.831 28 A HN 0.295 nan 8.150 nan 0.000 0.444 29 T N -0.189 114.353 114.554 -0.020 0.000 2.684 29 T HA -0.136 4.214 4.350 0.000 0.000 0.267 29 T C 1.869 176.552 174.700 -0.028 0.000 1.036 29 T CA 1.638 63.722 62.100 -0.026 0.000 1.148 29 T CB -0.584 68.267 68.868 -0.028 0.000 0.863 29 T HN 0.156 nan 8.240 nan 0.000 0.436 30 V N 1.950 121.849 119.914 -0.025 0.000 2.453 30 V HA -0.183 3.937 4.120 0.000 0.000 0.252 30 V C 2.604 178.684 176.094 -0.022 0.000 1.068 30 V CA 1.637 63.921 62.300 -0.025 0.000 1.070 30 V CB -0.588 31.223 31.823 -0.020 0.000 0.664 30 V HN 0.464 nan 8.190 nan 0.000 0.461 31 E N -0.277 119.912 120.200 -0.018 0.000 2.076 31 E HA -0.126 4.224 4.350 0.000 0.000 0.190 31 E C 2.092 178.682 176.600 -0.017 0.000 0.979 31 E CA 0.755 57.147 56.400 -0.014 0.000 0.807 31 E CB -0.594 29.100 29.700 -0.009 0.000 0.761 31 E HN 0.483 nan 8.360 nan 0.000 0.454 32 L N 1.066 122.277 121.223 -0.021 0.000 2.046 32 L HA -0.122 4.218 4.340 0.000 0.000 0.208 32 L C 2.159 179.008 176.870 -0.035 0.000 1.077 32 L CA 1.493 56.319 54.840 -0.024 0.000 0.747 32 L CB -0.730 41.313 42.059 -0.026 0.000 0.896 32 L HN 0.049 nan 8.230 nan 0.000 0.432 33 L N -0.592 120.603 121.223 -0.046 0.000 2.005 33 L HA -0.199 4.141 4.340 0.000 0.000 0.207 33 L C 2.400 179.233 176.870 -0.062 0.000 1.072 33 L CA 1.390 56.188 54.840 -0.069 0.000 0.744 33 L CB -0.924 41.093 42.059 -0.070 0.000 0.895 33 L HN 0.341 nan 8.230 nan 0.000 0.433 34 N N 0.071 118.747 118.700 -0.040 0.000 2.258 34 N HA -0.206 4.534 4.740 0.000 0.000 0.187 34 N C 1.931 177.433 175.510 -0.013 0.000 1.012 34 N CA 1.171 54.205 53.050 -0.026 0.000 0.870 34 N CB -0.141 38.336 38.487 -0.016 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.735 121.229 120.500 -0.010 0.000 2.070 35 R HA -0.084 4.256 4.340 0.000 0.000 0.232 35 R C 2.125 178.441 176.300 0.027 0.000 1.138 35 R CA 1.242 57.347 56.100 0.008 0.000 0.936 35 R CB -0.024 30.279 30.300 0.006 0.000 0.839 35 R HN 0.241 nan 8.270 nan 0.000 0.429 36 Q N 0.103 119.908 119.800 0.008 0.000 2.061 36 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 36 Q C 2.290 178.315 176.000 0.040 0.000 0.984 36 Q CA 1.477 57.303 55.803 0.038 0.000 0.846 36 Q CB -0.666 27.994 28.738 -0.131 0.000 0.902 36 Q HN 0.222 nan 8.270 nan 0.000 0.421 37 V N 1.674 121.551 119.914 -0.062 0.000 2.250 37 V HA -0.301 3.819 4.120 0.000 0.000 0.250 37 V C 2.434 178.566 176.094 0.063 0.000 1.060 37 V CA 1.929 64.208 62.300 -0.034 0.000 1.030 37 V CB -0.695 31.103 31.823 -0.042 0.000 0.643 37 V HN 0.287 nan 8.190 nan 0.000 0.445 38 I N -0.619 119.982 120.570 0.051 0.000 2.118 38 I HA -0.368 3.802 4.170 0.000 0.000 0.241 38 I C 2.677 178.842 176.117 0.081 0.000 1.070 38 I CA 2.231 63.564 61.300 0.056 0.000 1.327 38 I CB -0.476 37.547 38.000 0.038 0.000 1.034 38 I HN 0.410 nan 8.210 nan 0.000 0.405 39 Q N 0.432 120.299 119.800 0.111 0.000 2.084 39 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 39 Q C 2.253 178.315 176.000 0.102 0.000 0.978 39 Q CA 1.934 57.798 55.803 0.101 0.000 0.844 39 Q CB -0.039 28.776 28.738 0.129 0.000 0.898 39 Q HN 0.339 nan 8.270 nan 0.000 0.426 40 F N 0.457 120.371 119.950 -0.061 0.000 2.084 40 F HA -0.131 4.396 4.527 0.000 0.000 0.296 40 F C 2.124 177.891 175.800 -0.054 0.000 1.111 40 F CA 0.905 58.864 58.000 -0.068 0.000 1.224 40 F CB -0.401 38.576 39.000 -0.038 0.000 0.991 40 F HN 0.077 nan 8.300 nan 0.000 0.471 41 I N -0.020 120.652 120.570 0.170 0.000 2.185 41 I HA -0.350 3.820 4.170 0.000 0.000 0.246 41 I C 2.152 178.289 176.117 0.032 0.000 1.088 41 I CA 1.998 63.347 61.300 0.082 0.000 1.347 41 I CB -0.486 37.551 38.000 0.062 0.000 1.041 41 I HN 0.142 nan 8.210 nan 0.000 0.415 42 D N 0.771 121.184 120.400 0.021 0.000 2.123 42 D HA -0.170 4.470 4.640 0.000 0.000 0.200 42 D C 2.005 178.271 176.300 -0.057 0.000 0.976 42 D CA 0.801 54.798 54.000 -0.006 0.000 0.831 42 D CB 0.020 40.824 40.800 0.006 0.000 0.974 42 D HN 0.112 nan 8.370 nan 0.000 0.469 43 L N 0.488 121.640 121.223 -0.119 0.000 2.079 43 L HA -0.132 4.208 4.340 0.000 0.000 0.210 43 L C 2.287 179.046 176.870 -0.185 0.000 1.081 43 L CA 2.214 56.911 54.840 -0.237 0.000 0.752 43 L CB -0.996 40.775 42.059 -0.480 0.000 0.896 43 L HN 0.187 nan 8.230 nan 0.000 0.433 44 S N -1.168 114.463 115.700 -0.115 0.000 2.355 44 S HA -0.188 4.282 4.470 0.000 0.000 0.222 44 S C 2.098 176.630 174.600 -0.113 0.000 1.031 44 S CA 1.359 59.511 58.200 -0.080 0.000 0.993 44 S CB -1.073 62.114 63.200 -0.021 0.000 0.859 44 S HN 0.468 nan 8.310 nan 0.000 0.453 45 L N 0.861 122.036 121.223 -0.081 0.000 2.042 45 L HA -0.083 4.257 4.340 0.000 0.000 0.210 45 L C 2.637 179.429 176.870 -0.130 0.000 1.076 45 L CA 1.460 56.254 54.840 -0.076 0.000 0.749 45 L CB -0.598 41.455 42.059 -0.011 0.000 0.893 45 L HN 0.344 nan 8.230 nan 0.000 0.432 46 I N -0.868 119.616 120.570 -0.143 0.000 2.252 46 I HA -0.267 3.903 4.170 0.000 0.000 0.245 46 I C 2.471 178.380 176.117 -0.346 0.000 1.102 46 I CA 1.493 62.640 61.300 -0.255 0.000 1.385 46 I CB -0.522 37.358 38.000 -0.200 0.000 1.064 46 I HN 0.258 nan 8.210 nan 0.000 0.414 47 T N 0.570 115.000 114.554 -0.207 0.000 2.720 47 T HA -0.194 4.156 4.350 0.000 0.000 0.268 47 T C 2.005 176.505 174.700 -0.333 0.000 1.037 47 T CA 1.160 63.160 62.100 -0.167 0.000 1.144 47 T CB -0.146 68.706 68.868 -0.027 0.000 0.864 47 T HN 0.129 nan 8.240 nan 0.000 0.444 48 K N 0.770 120.890 120.400 -0.466 0.000 2.097 48 K HA -0.036 4.284 4.320 0.000 0.000 0.205 48 K C 2.468 178.596 176.600 -0.786 0.000 1.050 48 K CA 1.143 56.910 56.287 -0.866 0.000 0.938 48 K CB -0.384 31.446 32.500 -1.116 0.000 0.718 48 K HN 0.306 nan 8.250 nan 0.000 0.442 49 Q N 0.671 120.246 119.800 -0.375 0.000 2.002 49 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 49 Q C 1.855 177.800 176.000 -0.091 0.000 0.988 49 Q CA 2.373 58.153 55.803 -0.038 0.000 0.843 49 Q CB -0.504 28.189 28.738 -0.075 0.000 0.908 49 Q HN 0.234 nan 8.270 nan 0.000 0.420 50 A N -0.380 122.244 122.820 -0.328 0.000 1.865 50 A HA -0.268 4.052 4.320 0.000 0.000 0.217 50 A C 2.054 179.433 177.584 -0.342 0.000 1.191 50 A CA 2.085 53.879 52.037 -0.405 0.000 0.623 50 A CB -1.379 17.456 19.000 -0.275 0.000 0.826 50 A HN 0.776 nan 8.150 nan 0.000 0.444 51 H N -1.792 117.080 119.070 -0.329 0.000 2.289 51 H HA -0.245 4.311 4.556 0.000 0.000 0.294 51 H C 1.847 177.222 175.328 0.079 0.000 1.095 51 H CA 2.591 58.489 56.048 -0.250 0.000 1.256 51 H CB -0.297 29.157 29.762 -0.513 0.000 1.359 51 H HN 0.618 nan 8.280 nan 0.000 0.487 52 W N 0.687 121.954 121.300 -0.054 0.000 2.381 52 W HA -0.014 4.646 4.660 0.000 0.000 0.301 52 W C 1.134 177.641 176.519 -0.019 0.000 1.205 52 W CA 0.897 58.221 57.345 -0.036 0.000 1.285 52 W CB -0.531 28.957 29.460 0.046 0.000 1.133 52 W HN 0.385 nan 8.180 nan 0.000 0.521 53 N N 0.263 119.066 118.700 0.171 0.000 2.279 53 N HA 0.066 4.806 4.740 0.000 0.000 0.226 53 N C 0.412 175.946 175.510 0.039 0.000 1.126 53 N CA 0.182 53.277 53.050 0.074 0.000 0.846 53 N CB -0.010 38.491 38.487 0.024 0.000 1.050 53 N HN 0.208 nan 8.380 nan 0.000 0.502 54 M N -0.410 119.216 119.600 0.043 0.000 2.368 54 M HA 0.533 5.013 4.480 0.000 0.000 0.311 54 M C -0.331 176.098 176.300 0.214 0.000 1.168 54 M CA -0.301 55.120 55.300 0.203 0.000 1.044 54 M CB 1.523 34.235 32.600 0.186 0.000 1.506 54 M HN -0.235 nan 8.290 nan 0.000 0.475 55 R N -0.123 120.501 120.500 0.208 0.000 2.692 55 R HA 0.793 5.133 4.340 0.000 0.000 0.269 55 R C -0.721 175.634 176.300 0.092 0.000 1.030 55 R CA -0.202 55.898 56.100 -0.001 0.000 0.882 55 R CB 2.306 32.591 30.300 -0.025 0.000 1.250 55 R HN 1.180 nan 8.270 nan 0.000 0.465 56 G N 0.395 109.216 108.800 0.035 0.000 2.352 56 G HA2 0.215 4.175 3.960 0.000 0.000 0.324 56 G HA3 0.215 4.175 3.960 0.000 0.000 0.324 56 G C -1.193 173.770 174.900 0.105 0.000 1.249 56 G CA -0.553 44.588 45.100 0.069 0.000 1.053 56 G HN 0.771 nan 8.290 nan 0.000 0.492 57 A N -0.233 122.634 122.820 0.079 0.000 2.540 57 A HA 0.503 4.823 4.320 0.000 0.000 0.239 57 A C 1.267 178.900 177.584 0.082 0.000 1.061 57 A CA 1.720 53.797 52.037 0.067 0.000 0.758 57 A CB -0.272 18.753 19.000 0.042 0.000 0.991 57 A HN 2.579 nan 8.150 nan 0.000 0.502 58 N N 0.182 118.921 118.700 0.066 0.000 2.725 58 N HA -0.256 4.484 4.740 0.000 0.000 0.249 58 N C 0.018 175.555 175.510 0.046 0.000 1.103 58 N CA 1.450 54.518 53.050 0.030 0.000 0.707 58 N CB -1.846 36.636 38.487 -0.008 0.000 1.043 58 N HN 0.806 nan 8.380 nan 0.000 0.553 59 F N 0.436 120.374 119.950 -0.019 0.000 2.014 59 F HA -0.115 4.413 4.527 0.000 0.000 0.295 59 F C 2.101 177.893 175.800 -0.013 0.000 1.145 59 F CA 1.791 59.780 58.000 -0.019 0.000 1.178 59 F CB -0.641 38.334 39.000 -0.041 0.000 0.972 59 F HN 0.185 nan 8.300 nan 0.000 0.476 60 I N 1.416 121.671 120.570 -0.526 0.000 2.113 60 I HA -0.310 3.860 4.170 0.000 0.000 0.242 60 I C 2.482 178.378 176.117 -0.368 0.000 1.064 60 I CA 1.843 62.783 61.300 -0.600 0.000 1.320 60 I CB -1.286 36.635 38.000 -0.131 0.000 1.028 60 I HN 0.344 nan 8.210 nan 0.000 0.406 61 A N -0.625 122.058 122.820 -0.229 0.000 1.883 61 A HA -0.178 4.142 4.320 0.000 0.000 0.217 61 A C 2.390 179.825 177.584 -0.248 0.000 1.186 61 A CA 2.372 54.287 52.037 -0.203 0.000 0.624 61 A CB -1.300 17.602 19.000 -0.164 0.000 0.822 61 A HN 0.343 nan 8.150 nan 0.000 0.444 62 V N -0.152 119.618 119.914 -0.239 0.000 2.358 62 V HA -0.263 3.857 4.120 0.000 0.000 0.246 62 V C 2.483 178.423 176.094 -0.256 0.000 1.047 62 V CA 2.065 64.226 62.300 -0.231 0.000 1.035 62 V CB -1.052 30.688 31.823 -0.137 0.000 0.658 62 V HN 0.807 nan 8.190 nan 0.000 0.452 63 H N 0.863 119.662 119.070 -0.452 0.000 2.289 63 H HA -0.215 4.341 4.556 0.000 0.000 0.296 63 H C 2.317 177.534 175.328 -0.184 0.000 1.091 63 H CA 2.438 58.230 56.048 -0.426 0.000 1.274 63 H CB 0.149 29.318 29.762 -0.989 0.000 1.364 63 H HN 0.565 nan 8.280 nan 0.000 0.490 64 E N 0.252 120.295 120.200 -0.261 0.000 2.072 64 E HA -0.162 4.188 4.350 0.000 0.000 0.191 64 E C 2.551 178.921 176.600 -0.383 0.000 0.985 64 E CA 0.746 56.982 56.400 -0.274 0.000 0.801 64 E CB -0.110 29.487 29.700 -0.171 0.000 0.750 64 E HN 0.474 nan 8.360 nan 0.000 0.452 65 M N 0.805 120.152 119.600 -0.423 0.000 2.082 65 M HA -0.234 4.246 4.480 0.000 0.000 0.258 65 M C 1.928 177.624 176.300 -1.007 0.000 1.069 65 M CA 1.420 56.341 55.300 -0.631 0.000 1.102 65 M CB -0.010 32.249 32.600 -0.568 0.000 1.336 65 M HN 0.115 nan 8.290 nan 0.000 0.404 66 L N 0.890 121.653 121.223 -0.766 0.000 2.012 66 L HA -0.272 4.068 4.340 0.000 0.000 0.210 66 L C 2.227 178.724 176.870 -0.622 0.000 1.073 66 L CA 1.965 56.398 54.840 -0.677 0.000 0.748 66 L CB -1.510 40.335 42.059 -0.356 0.000 0.891 66 L HN 0.386 nan 8.230 nan 0.000 0.431 67 D N -0.745 119.267 120.400 -0.647 0.000 2.149 67 D HA -0.161 4.479 4.640 0.000 0.000 0.198 67 D C 2.077 178.138 176.300 -0.398 0.000 0.990 67 D CA 1.338 54.978 54.000 -0.599 0.000 0.839 67 D CB -0.027 40.428 40.800 -0.575 0.000 0.948 67 D HN 0.399 nan 8.370 nan 0.000 0.460 68 G N 0.035 108.576 108.800 -0.431 0.000 2.433 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 68 G C 1.462 176.257 174.900 -0.175 0.000 1.186 68 G CA 0.449 45.376 45.100 -0.289 0.000 0.779 68 G HN 0.174 nan 8.290 nan 0.000 0.543 69 F N 0.989 120.670 119.950 -0.450 0.000 2.065 69 F HA -0.032 4.495 4.527 0.000 0.000 0.298 69 F C 2.663 178.359 175.800 -0.173 0.000 1.112 69 F CA 1.060 58.705 58.000 -0.591 0.000 1.212 69 F CB -1.168 37.468 39.000 -0.606 0.000 0.975 69 F HN 0.065 nan 8.300 nan 0.000 0.476 70 R N 0.012 120.518 120.500 0.010 0.000 2.112 70 R HA -0.211 4.129 4.340 0.000 0.000 0.242 70 R C 2.160 178.470 176.300 0.016 0.000 1.137 70 R CA 2.461 58.544 56.100 -0.028 0.000 0.944 70 R CB -0.745 29.444 30.300 -0.185 0.000 0.857 70 R HN 0.251 nan 8.270 nan 0.000 0.435 71 T N 0.346 114.889 114.554 -0.017 0.000 2.720 71 T HA -0.161 4.189 4.350 0.000 0.000 0.268 71 T C 1.724 176.469 174.700 0.076 0.000 1.037 71 T CA 1.496 63.600 62.100 0.008 0.000 1.144 71 T CB -0.256 68.598 68.868 -0.023 0.000 0.864 71 T HN 0.490 nan 8.240 nan 0.000 0.444 72 A N 0.937 123.857 122.820 0.167 0.000 1.898 72 A HA 0.040 4.360 4.320 0.000 0.000 0.216 72 A C 2.167 179.961 177.584 0.350 0.000 1.181 72 A CA 0.990 53.187 52.037 0.268 0.000 0.620 72 A CB -0.713 18.630 19.000 0.571 0.000 0.819 72 A HN 0.321 nan 8.150 nan 0.000 0.442 73 L N 0.166 121.628 121.223 0.398 0.000 1.956 73 L HA -0.196 4.144 4.340 0.000 0.000 0.216 73 L C 2.462 179.525 176.870 0.321 0.000 1.073 73 L CA 1.838 56.928 54.840 0.417 0.000 0.762 73 L CB -0.881 41.321 42.059 0.237 0.000 0.889 73 L HN 0.430 nan 8.230 nan 0.000 0.433 74 I N -1.450 119.223 120.570 0.172 0.000 2.185 74 I HA -0.461 3.709 4.170 0.000 0.000 0.246 74 I C 2.825 178.979 176.117 0.061 0.000 1.088 74 I CA 1.562 62.921 61.300 0.098 0.000 1.347 74 I CB -0.532 37.495 38.000 0.045 0.000 1.041 74 I HN 0.509 nan 8.210 nan 0.000 0.415 75 C N 0.831 120.147 119.300 0.028 0.000 2.442 75 C HA -0.203 4.257 4.460 0.000 0.000 0.279 75 C C 2.935 177.875 174.990 -0.083 0.000 1.237 75 C CA 1.126 60.104 59.018 -0.067 0.000 1.722 75 C CB -1.195 26.453 27.740 -0.154 0.000 2.056 75 C HN 0.471 nan 8.230 nan 0.000 0.469 76 H N 0.454 119.546 119.070 0.036 0.000 2.319 76 H HA -0.140 4.416 4.556 0.000 0.000 0.299 76 H C 2.339 177.562 175.328 -0.176 0.000 1.092 76 H CA 2.021 58.037 56.048 -0.053 0.000 1.302 76 H CB -1.047 28.721 29.762 0.010 0.000 1.373 76 H HN 0.598 nan 8.280 nan 0.000 0.497 77 L N 0.644 121.868 121.223 0.002 0.000 1.997 77 L HA -0.251 4.089 4.340 0.000 0.000 0.216 77 L C 2.636 179.459 176.870 -0.078 0.000 1.074 77 L CA 1.948 56.728 54.840 -0.100 0.000 0.763 77 L CB -0.551 41.553 42.059 0.076 0.000 0.890 77 L HN 0.228 nan 8.230 nan 0.000 0.434 78 A N -0.849 121.952 122.820 -0.032 0.000 1.933 78 A HA -0.201 4.119 4.320 0.000 0.000 0.218 78 A C 2.187 179.741 177.584 -0.050 0.000 1.175 78 A CA 2.276 54.292 52.037 -0.034 0.000 0.628 78 A CB -1.089 17.897 19.000 -0.023 0.000 0.814 78 A HN 0.606 nan 8.150 nan 0.000 0.444 79 T N 0.145 114.665 114.554 -0.058 0.000 2.746 79 T HA -0.136 4.214 4.350 0.000 0.000 0.267 79 T C 1.951 176.608 174.700 -0.071 0.000 1.039 79 T CA 1.746 63.812 62.100 -0.057 0.000 1.142 79 T CB -0.310 68.530 68.868 -0.046 0.000 0.866 79 T HN 0.476 nan 8.240 nan 0.000 0.444 80 M N 1.030 120.566 119.600 -0.108 0.000 2.099 80 M HA -0.015 4.465 4.480 0.000 0.000 0.262 80 M C 2.922 179.168 176.300 -0.091 0.000 1.067 80 M CA 1.548 56.772 55.300 -0.126 0.000 1.124 80 M CB -0.593 31.879 32.600 -0.214 0.000 1.353 80 M HN 0.301 nan 8.290 nan 0.000 0.410 81 A N 0.546 123.318 122.820 -0.081 0.000 1.892 81 A HA -0.219 4.101 4.320 0.000 0.000 0.218 81 A C 1.944 179.501 177.584 -0.045 0.000 1.188 81 A CA 2.047 54.051 52.037 -0.055 0.000 0.631 81 A CB -0.821 18.154 19.000 -0.041 0.000 0.822 81 A HN 0.554 nan 8.150 nan 0.000 0.447 82 E N -1.276 118.897 120.200 -0.045 0.000 2.110 82 E HA -0.209 4.141 4.350 0.000 0.000 0.193 82 E C 2.311 178.886 176.600 -0.042 0.000 0.988 82 E CA 1.108 57.485 56.400 -0.039 0.000 0.804 82 E CB -0.098 29.580 29.700 -0.037 0.000 0.745 82 E HN 0.437 nan 8.360 nan 0.000 0.458 83 R N 1.217 121.688 120.500 -0.048 0.000 2.081 83 R HA -0.087 4.253 4.340 0.000 0.000 0.235 83 R C 1.960 178.233 176.300 -0.045 0.000 1.131 83 R CA 1.733 57.805 56.100 -0.047 0.000 0.960 83 R CB -0.839 29.430 30.300 -0.053 0.000 0.856 83 R HN 0.145 nan 8.270 nan 0.000 0.436 84 A N -0.236 122.557 122.820 -0.046 0.000 1.883 84 A HA -0.128 4.192 4.320 0.000 0.000 0.217 84 A C 2.358 179.921 177.584 -0.035 0.000 1.186 84 A CA 1.981 53.995 52.037 -0.040 0.000 0.624 84 A CB -0.889 18.088 19.000 -0.039 0.000 0.822 84 A HN 0.181 nan 8.150 nan 0.000 0.444 85 V N -0.058 119.835 119.914 -0.034 0.000 2.490 85 V HA -0.314 3.806 4.120 0.000 0.000 0.250 85 V C 2.559 178.630 176.094 -0.038 0.000 1.061 85 V CA 2.229 64.510 62.300 -0.031 0.000 1.064 85 V CB -0.965 30.842 31.823 -0.027 0.000 0.670 85 V HN 0.653 nan 8.190 nan 0.000 0.461 86 Q N -0.458 119.317 119.800 -0.042 0.000 2.224 86 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 86 Q C 1.952 177.917 176.000 -0.058 0.000 0.970 86 Q CA 1.098 56.871 55.803 -0.050 0.000 0.865 86 Q CB -0.108 28.602 28.738 -0.047 0.000 0.922 86 Q HN 0.541 nan 8.270 nan 0.000 0.445 87 L N -0.891 120.302 121.223 -0.050 0.000 2.591 87 L HA 0.150 4.490 4.340 0.000 0.000 0.228 87 L C 1.009 177.850 176.870 -0.047 0.000 1.133 87 L CA 0.423 55.233 54.840 -0.050 0.000 0.880 87 L CB 0.049 42.084 42.059 -0.040 0.000 1.033 87 L HN 0.445 nan 8.230 nan 0.000 0.450 88 G N -0.585 108.187 108.800 -0.047 0.000 2.176 88 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 88 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 88 G C 0.566 175.455 174.900 -0.020 0.000 0.986 88 G CA -0.193 44.886 45.100 -0.036 0.000 0.643 88 G HN 0.492 nan 8.290 nan 0.000 0.522 89 G N -1.158 107.630 108.800 -0.021 0.000 2.508 89 G HA2 0.614 4.574 3.960 0.000 0.000 0.278 89 G HA3 0.614 4.574 3.960 0.000 0.000 0.278 89 G C -0.407 174.485 174.900 -0.013 0.000 1.389 89 G CA 0.149 45.239 45.100 -0.015 0.000 1.050 89 G HN 1.012 nan 8.290 nan 0.000 0.522 90 V N 0.283 120.191 119.914 -0.010 0.000 2.483 90 V HA 0.596 4.716 4.120 0.000 0.000 0.297 90 V C 0.415 176.503 176.094 -0.010 0.000 1.027 90 V CA -0.785 61.511 62.300 -0.008 0.000 0.855 90 V CB 1.171 32.992 31.823 -0.003 0.000 0.995 90 V HN 1.044 nan 8.190 nan 0.000 0.424 91 A N 6.479 129.291 122.820 -0.012 0.000 2.409 91 A HA 0.708 5.028 4.320 0.000 0.000 0.262 91 A C -0.434 177.146 177.584 -0.007 0.000 1.113 91 A CA -0.105 51.923 52.037 -0.014 0.000 0.790 91 A CB 0.031 19.020 19.000 -0.018 0.000 1.046 91 A HN 0.812 nan 8.150 nan 0.000 0.496 92 L N 3.159 124.379 121.223 -0.005 0.000 2.276 92 L HA 0.591 4.931 4.340 0.000 0.000 0.286 92 L C 0.927 177.800 176.870 0.006 0.000 1.024 92 L CA -0.129 54.712 54.840 0.002 0.000 0.826 92 L CB 1.698 43.759 42.059 0.003 0.000 1.211 92 L HN 0.873 nan 8.230 nan 0.000 0.422 93 G N 0.761 109.566 108.800 0.009 0.000 4.658 93 G HA2 0.113 4.074 3.960 0.000 0.000 0.279 93 G HA3 0.113 4.074 3.960 0.000 0.000 0.279 93 G C 0.238 175.150 174.900 0.019 0.000 0.997 93 G CA -0.066 45.043 45.100 0.015 0.000 0.765 93 G HN 0.506 nan 8.290 nan 0.000 0.442 94 T N -2.435 112.130 114.554 0.018 0.000 2.904 94 T HA 0.369 4.719 4.350 0.000 0.000 0.290 94 T C 1.671 176.385 174.700 0.024 0.000 1.018 94 T CA 0.449 62.561 62.100 0.020 0.000 1.075 94 T CB 1.634 70.512 68.868 0.017 0.000 0.986 94 T HN -0.101 nan 8.240 nan 0.000 0.523 95 T N 1.972 116.542 114.554 0.027 0.000 2.624 95 T HA -0.226 4.124 4.350 0.000 0.000 0.268 95 T C 2.292 177.009 174.700 0.028 0.000 1.041 95 T CA 1.925 64.043 62.100 0.031 0.000 1.159 95 T CB -0.419 68.468 68.868 0.033 0.000 0.863 95 T HN 0.807 nan 8.240 nan 0.000 0.434 96 Q N 1.166 120.981 119.800 0.025 0.000 2.077 96 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 96 Q C 2.511 178.524 176.000 0.022 0.000 0.989 96 Q CA 1.353 57.170 55.803 0.023 0.000 0.853 96 Q CB -1.492 27.257 28.738 0.019 0.000 0.907 96 Q HN 0.467 nan 8.270 nan 0.000 0.418 97 V N 1.671 121.597 119.914 0.020 0.000 2.407 97 V HA -0.222 3.898 4.120 0.000 0.000 0.248 97 V C 2.536 178.643 176.094 0.022 0.000 1.055 97 V CA 1.318 63.630 62.300 0.019 0.000 1.049 97 V CB -0.521 31.312 31.823 0.016 0.000 0.662 97 V HN 0.237 nan 8.190 nan 0.000 0.455 98 I N 0.923 121.509 120.570 0.026 0.000 2.133 98 I HA -0.213 3.957 4.170 0.000 0.000 0.238 98 I C 2.491 178.626 176.117 0.030 0.000 1.074 98 I CA 1.788 63.105 61.300 0.029 0.000 1.342 98 I CB -1.714 36.305 38.000 0.032 0.000 1.053 98 I HN 0.463 nan 8.210 nan 0.000 0.404 99 N N 1.354 120.073 118.700 0.031 0.000 2.258 99 N HA -0.209 4.531 4.740 0.000 0.000 0.187 99 N C 1.815 177.342 175.510 0.029 0.000 1.012 99 N CA 2.155 55.225 53.050 0.033 0.000 0.870 99 N CB 0.177 38.684 38.487 0.033 0.000 0.977 99 N HN 0.511 nan 8.380 nan 0.000 0.434 100 S N -0.435 115.280 115.700 0.025 0.000 2.427 100 S HA 0.123 4.593 4.470 0.000 0.000 0.224 100 S C 1.554 176.166 174.600 0.021 0.000 1.047 100 S CA 0.166 58.379 58.200 0.022 0.000 0.953 100 S CB -0.031 63.181 63.200 0.019 0.000 0.824 100 S HN 0.263 nan 8.310 nan 0.000 0.502 101 K N 1.616 122.029 120.400 0.021 0.000 2.374 101 K HA 0.166 4.486 4.320 0.000 0.000 0.196 101 K C 0.363 176.976 176.600 0.023 0.000 1.023 101 K CA 0.132 56.431 56.287 0.020 0.000 1.103 101 K CB 0.338 32.849 32.500 0.018 0.000 0.848 101 K HN 0.378 nan 8.250 nan 0.000 0.528 102 T N 3.444 118.014 114.554 0.026 0.000 2.784 102 T HA 0.084 4.434 4.350 0.000 0.000 0.291 102 T C -1.577 173.137 174.700 0.024 0.000 0.942 102 T CA -1.533 60.583 62.100 0.026 0.000 1.161 102 T CB 0.640 69.526 68.868 0.030 0.000 0.885 102 T HN 0.044 nan 8.240 nan 0.000 0.534 103 P HA 0.160 nan 4.420 nan 0.000 0.253 103 P C -0.310 177.001 177.300 0.018 0.000 1.281 103 P CA 0.105 63.215 63.100 0.017 0.000 0.792 103 P CB 0.020 31.729 31.700 0.014 0.000 1.193 104 L N -0.039 121.197 121.223 0.022 0.000 2.307 104 L HA 0.398 4.738 4.340 0.000 0.000 0.284 104 L C 0.828 177.728 176.870 0.050 0.000 1.023 104 L CA -1.167 53.692 54.840 0.032 0.000 0.810 104 L CB 1.829 43.904 42.059 0.026 0.000 1.231 104 L HN -0.185 nan 8.230 nan 0.000 0.423 105 K N 1.586 122.019 120.400 0.055 0.000 2.440 105 K HA 0.037 4.357 4.320 0.000 0.000 0.270 105 K C 0.348 176.997 176.600 0.082 0.000 0.980 105 K CA -0.026 56.293 56.287 0.054 0.000 0.953 105 K CB 0.784 33.309 32.500 0.041 0.000 0.925 105 K HN 0.583 nan 8.250 nan 0.000 0.497 106 S N 2.327 118.070 115.700 0.072 0.000 2.560 106 S HA -0.046 4.424 4.470 0.000 0.000 0.284 106 S C -0.826 173.852 174.600 0.131 0.000 1.327 106 S CA -0.367 57.894 58.200 0.101 0.000 1.055 106 S CB 0.142 63.387 63.200 0.075 0.000 0.868 106 S HN 0.451 nan 8.310 nan 0.000 0.506 107 Y N 4.817 125.151 120.300 0.056 0.000 2.304 107 Y HA 0.387 4.937 4.550 0.000 0.000 0.328 107 Y C -2.018 173.924 175.900 0.071 0.000 1.123 107 Y CA -1.999 56.143 58.100 0.070 0.000 1.218 107 Y CB 0.676 39.190 38.460 0.088 0.000 1.207 107 Y HN 0.546 nan 8.280 nan 0.000 0.495 108 P HA -0.009 nan 4.420 nan 0.000 0.261 108 P C -0.715 176.589 177.300 0.007 0.000 1.203 108 P CA 0.320 63.300 63.100 -0.201 0.000 0.767 108 P CB 0.350 31.830 31.700 -0.368 0.000 0.785 109 L N 3.266 124.538 121.223 0.082 0.000 2.805 109 L HA 0.158 4.498 4.340 0.000 0.000 0.237 109 L C 0.576 177.520 176.870 0.124 0.000 1.252 109 L CA 0.926 55.851 54.840 0.142 0.000 1.064 109 L CB -0.963 41.177 42.059 0.136 0.000 1.361 109 L HN 0.355 nan 8.230 nan 0.000 0.474 110 D N -2.318 118.135 120.400 0.088 0.000 2.410 110 D HA 0.091 4.731 4.640 0.000 0.000 0.275 110 D C 0.547 176.957 176.300 0.184 0.000 1.152 110 D CA -0.335 53.760 54.000 0.159 0.000 0.825 110 D CB 0.030 40.891 40.800 0.101 0.000 1.312 110 D HN 0.196 nan 8.370 nan 0.000 0.532 111 I N -1.080 119.477 120.570 -0.022 0.000 2.519 111 I HA 0.501 4.671 4.170 0.000 0.000 0.287 111 I C 0.020 175.999 176.117 -0.231 0.000 1.047 111 I CA -0.352 60.875 61.300 -0.122 0.000 1.381 111 I CB 1.020 38.805 38.000 -0.359 0.000 1.417 111 I HN -0.159 nan 8.210 nan 0.000 0.540 112 H N 1.886 120.909 119.070 -0.079 0.000 2.067 112 H HA 0.136 4.692 4.556 0.000 0.000 0.220 112 H C 0.499 175.921 175.328 0.156 0.000 0.883 112 H CA -0.053 56.081 56.048 0.143 0.000 1.042 112 H CB -0.164 29.667 29.762 0.115 0.000 1.305 112 H HN 0.662 nan 8.280 nan 0.000 0.430 113 N N 2.944 121.760 118.700 0.194 0.000 2.160 113 N HA -0.121 4.619 4.740 0.000 0.000 0.283 113 N C 1.295 176.904 175.510 0.166 0.000 1.363 113 N CA 0.219 53.353 53.050 0.138 0.000 0.848 113 N CB 0.479 39.008 38.487 0.070 0.000 1.127 113 N HN 0.100 nan 8.380 nan 0.000 0.493 114 V N 4.036 124.089 119.914 0.232 0.000 2.257 114 V HA -0.333 3.787 4.120 0.000 0.000 0.257 114 V C 2.388 178.589 176.094 0.179 0.000 1.077 114 V CA 1.895 64.348 62.300 0.255 0.000 1.063 114 V CB -0.465 31.478 31.823 0.199 0.000 0.664 114 V HN 0.708 nan 8.190 nan 0.000 0.450 115 Q N -0.879 118.987 119.800 0.110 0.000 2.368 115 Q HA -0.210 4.130 4.340 0.000 0.000 0.210 115 Q C 1.846 177.882 176.000 0.060 0.000 0.982 115 Q CA 1.420 57.268 55.803 0.074 0.000 0.884 115 Q CB -0.408 28.360 28.738 0.050 0.000 0.933 115 Q HN 0.712 nan 8.270 nan 0.000 0.460 116 D N -0.664 119.761 120.400 0.041 0.000 2.107 116 D HA -0.096 4.544 4.640 0.000 0.000 0.204 116 D C 1.819 178.114 176.300 -0.008 0.000 0.978 116 D CA 0.844 54.820 54.000 -0.040 0.000 0.852 116 D CB -0.259 40.448 40.800 -0.154 0.000 1.008 116 D HN 0.310 nan 8.370 nan 0.000 0.458 117 H N 0.142 119.278 119.070 0.111 0.000 2.353 117 H HA -0.120 4.436 4.556 0.000 0.000 0.298 117 H C 2.207 177.635 175.328 0.166 0.000 1.103 117 H CA 0.759 56.923 56.048 0.194 0.000 1.293 117 H CB -0.337 29.544 29.762 0.198 0.000 1.372 117 H HN 0.088 nan 8.280 nan 0.000 0.501 118 L N 1.184 122.542 121.223 0.225 0.000 1.990 118 L HA -0.204 4.136 4.340 0.000 0.000 0.213 118 L C 2.504 179.445 176.870 0.120 0.000 1.072 118 L CA 1.713 56.633 54.840 0.133 0.000 0.755 118 L CB -0.543 41.567 42.059 0.084 0.000 0.889 118 L HN 0.135 nan 8.230 nan 0.000 0.432 119 K N -0.974 119.485 120.400 0.098 0.000 2.032 119 K HA -0.173 4.147 4.320 0.000 0.000 0.209 119 K C 2.044 178.704 176.600 0.100 0.000 1.048 119 K CA 1.272 57.605 56.287 0.077 0.000 0.927 119 K CB -0.154 32.371 32.500 0.042 0.000 0.712 119 K HN 0.257 nan 8.250 nan 0.000 0.441 120 E N 0.961 121.232 120.200 0.118 0.000 2.051 120 E HA -0.163 4.187 4.350 0.000 0.000 0.192 120 E C 2.166 178.950 176.600 0.307 0.000 0.991 120 E CA 1.068 57.559 56.400 0.152 0.000 0.799 120 E CB -0.231 29.492 29.700 0.039 0.000 0.748 120 E HN 0.295 nan 8.360 nan 0.000 0.449 121 L N 0.579 122.017 121.223 0.357 0.000 2.017 121 L HA -0.164 4.176 4.340 0.000 0.000 0.208 121 L C 2.625 179.654 176.870 0.265 0.000 1.073 121 L CA 1.137 56.175 54.840 0.331 0.000 0.745 121 L CB -0.642 41.529 42.059 0.188 0.000 0.894 121 L HN 0.061 nan 8.230 nan 0.000 0.432 122 A N 0.174 123.084 122.820 0.151 0.000 1.903 122 A HA -0.298 4.022 4.320 0.000 0.000 0.219 122 A C 1.917 179.594 177.584 0.155 0.000 1.191 122 A CA 2.374 54.482 52.037 0.119 0.000 0.638 122 A CB -0.672 18.381 19.000 0.088 0.000 0.823 122 A HN 0.405 nan 8.150 nan 0.000 0.451 123 D N -0.512 119.974 120.400 0.143 0.000 2.078 123 D HA -0.145 4.495 4.640 0.000 0.000 0.193 123 D C 2.273 178.649 176.300 0.126 0.000 0.990 123 D CA 1.429 55.498 54.000 0.116 0.000 0.827 123 D CB -0.430 40.425 40.800 0.092 0.000 0.975 123 D HN 0.424 nan 8.370 nan 0.000 0.451 124 R N 0.068 120.666 120.500 0.163 0.000 2.091 124 R HA -0.174 4.166 4.340 0.000 0.000 0.238 124 R C 2.421 178.752 176.300 0.052 0.000 1.136 124 R CA 0.902 57.069 56.100 0.111 0.000 0.959 124 R CB -1.143 29.244 30.300 0.144 0.000 0.856 124 R HN 0.357 nan 8.270 nan 0.000 0.437 125 Y N 1.411 121.707 120.300 -0.008 0.000 2.181 125 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 125 Y C 2.752 178.616 175.900 -0.059 0.000 1.146 125 Y CA 1.336 59.403 58.100 -0.056 0.000 1.164 125 Y CB -0.610 37.829 38.460 -0.035 0.000 0.982 125 Y HN 0.150 nan 8.280 nan 0.000 0.515 126 A N -0.190 122.711 122.820 0.136 0.000 1.908 126 A HA -0.201 4.119 4.320 0.000 0.000 0.218 126 A C 2.131 179.725 177.584 0.017 0.000 1.181 126 A CA 1.925 54.003 52.037 0.067 0.000 0.627 126 A CB -1.001 18.042 19.000 0.071 0.000 0.818 126 A HN 0.365 nan 8.150 nan 0.000 0.445 127 I N -0.322 120.254 120.570 0.010 0.000 2.127 127 I HA -0.211 3.959 4.170 0.000 0.000 0.241 127 I C 2.486 178.577 176.117 -0.044 0.000 1.075 127 I CA 1.356 62.650 61.300 -0.010 0.000 1.334 127 I CB -0.556 37.441 38.000 -0.006 0.000 1.040 127 I HN 0.150 nan 8.210 nan 0.000 0.405 128 V N 0.646 120.498 119.914 -0.102 0.000 2.295 128 V HA -0.295 3.826 4.120 0.000 0.000 0.246 128 V C 2.642 178.651 176.094 -0.142 0.000 1.049 128 V CA 1.827 64.025 62.300 -0.170 0.000 1.024 128 V CB -1.489 30.099 31.823 -0.391 0.000 0.648 128 V HN 0.503 nan 8.190 nan 0.000 0.447 129 A N 0.852 123.594 122.820 -0.131 0.000 1.865 129 A HA -0.251 4.069 4.320 0.000 0.000 0.217 129 A C 2.094 179.646 177.584 -0.054 0.000 1.191 129 A CA 2.216 54.195 52.037 -0.096 0.000 0.623 129 A CB -0.773 18.194 19.000 -0.054 0.000 0.826 129 A HN 0.595 nan 8.150 nan 0.000 0.444 130 N N 0.189 118.869 118.700 -0.033 0.000 2.166 130 N HA -0.154 4.586 4.740 0.000 0.000 0.186 130 N C 1.494 176.994 175.510 -0.016 0.000 1.019 130 N CA 1.551 54.589 53.050 -0.021 0.000 0.856 130 N CB -0.496 37.986 38.487 -0.010 0.000 0.993 130 N HN 0.613 nan 8.380 nan 0.000 0.426 131 D N 0.940 121.332 120.400 -0.014 0.000 2.077 131 D HA -0.094 4.546 4.640 0.000 0.000 0.196 131 D C 1.938 178.242 176.300 0.008 0.000 0.986 131 D CA 0.594 54.594 54.000 -0.001 0.000 0.829 131 D CB -0.396 40.407 40.800 0.005 0.000 0.983 131 D HN -0.012 nan 8.370 nan 0.000 0.453 132 V N 0.734 120.663 119.914 0.025 0.000 2.469 132 V HA -0.199 3.921 4.120 0.000 0.000 0.251 132 V C 2.645 178.738 176.094 -0.000 0.000 1.064 132 V CA 2.333 64.659 62.300 0.044 0.000 1.066 132 V CB -0.487 31.414 31.823 0.130 0.000 0.667 132 V HN 0.190 nan 8.190 nan 0.000 0.461 133 R N -0.266 120.223 120.500 -0.018 0.000 2.096 133 R HA -0.172 4.168 4.340 0.000 0.000 0.235 133 R C 2.359 178.643 176.300 -0.025 0.000 1.127 133 R CA 1.948 58.029 56.100 -0.032 0.000 0.968 133 R CB -0.201 30.076 30.300 -0.039 0.000 0.861 133 R HN 0.515 nan 8.270 nan 0.000 0.440 134 K N -0.245 120.144 120.400 -0.018 0.000 2.031 134 K HA -0.001 4.319 4.320 0.000 0.000 0.205 134 K C 2.102 178.693 176.600 -0.015 0.000 1.049 134 K CA 1.101 57.379 56.287 -0.015 0.000 0.939 134 K CB -0.156 32.337 32.500 -0.010 0.000 0.717 134 K HN 0.199 nan 8.250 nan 0.000 0.438 135 A N 1.775 124.589 122.820 -0.012 0.000 2.042 135 A HA -0.219 4.101 4.320 0.000 0.000 0.222 135 A C 2.060 179.630 177.584 -0.022 0.000 1.167 135 A CA 1.485 53.513 52.037 -0.014 0.000 0.649 135 A CB -0.891 18.103 19.000 -0.011 0.000 0.809 135 A HN 0.239 nan 8.150 nan 0.000 0.457 136 I N -0.621 119.934 120.570 -0.026 0.000 2.208 136 I HA -0.257 3.913 4.170 0.000 0.000 0.245 136 I C 2.689 178.791 176.117 -0.026 0.000 1.097 136 I CA 1.314 62.596 61.300 -0.030 0.000 1.363 136 I CB -0.763 37.217 38.000 -0.034 0.000 1.051 136 I HN 0.412 nan 8.210 nan 0.000 0.413 137 G N 1.189 109.976 108.800 -0.022 0.000 2.404 137 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 137 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 137 G C 1.386 176.275 174.900 -0.018 0.000 1.174 137 G CA 0.723 45.812 45.100 -0.020 0.000 0.780 137 G HN 0.638 nan 8.290 nan 0.000 0.537 138 E N 0.560 120.750 120.200 -0.017 0.000 2.516 138 E HA 0.354 4.704 4.350 0.000 0.000 0.199 138 E C 0.924 177.513 176.600 -0.017 0.000 1.069 138 E CA 0.165 56.556 56.400 -0.015 0.000 0.876 138 E CB 0.012 29.705 29.700 -0.013 0.000 0.843 138 E HN 0.271 nan 8.360 nan 0.000 0.530 139 A N 1.422 124.230 122.820 -0.021 0.000 2.279 139 A HA 0.259 4.579 4.320 0.000 0.000 0.306 139 A C 0.348 177.919 177.584 -0.022 0.000 1.300 139 A CA -0.695 51.328 52.037 -0.023 0.000 0.925 139 A CB 0.810 19.793 19.000 -0.029 0.000 1.152 139 A HN -0.010 nan 8.150 nan 0.000 0.544 140 K N 1.070 121.458 120.400 -0.020 0.000 2.186 140 K HA 0.009 4.329 4.320 0.000 0.000 0.202 140 K C 0.318 176.906 176.600 -0.019 0.000 1.052 140 K CA 0.747 57.023 56.287 -0.018 0.000 0.965 140 K CB 0.029 32.520 32.500 -0.015 0.000 0.746 140 K HN 0.783 nan 8.250 nan 0.000 0.457 141 D N 1.131 121.518 120.400 -0.022 0.000 2.358 141 D HA -0.030 4.610 4.640 0.000 0.000 0.258 141 D C 0.320 176.605 176.300 -0.024 0.000 1.223 141 D CA 0.164 54.150 54.000 -0.023 0.000 0.886 141 D CB 0.598 41.382 40.800 -0.027 0.000 1.120 141 D HN 0.004 nan 8.370 nan 0.000 0.482 142 D N 3.348 123.735 120.400 -0.022 0.000 2.127 142 D HA -0.198 4.442 4.640 0.000 0.000 0.190 142 D C 1.059 177.345 176.300 -0.024 0.000 1.000 142 D CA 1.204 55.191 54.000 -0.022 0.000 0.839 142 D CB 0.082 40.871 40.800 -0.019 0.000 0.955 142 D HN 0.561 nan 8.370 nan 0.000 0.446 143 D N 0.147 120.533 120.400 -0.025 0.000 2.116 143 D HA -0.119 4.521 4.640 0.000 0.000 0.193 143 D C 2.092 178.374 176.300 -0.031 0.000 0.998 143 D CA 1.367 55.351 54.000 -0.026 0.000 0.836 143 D CB -0.716 40.067 40.800 -0.027 0.000 0.951 143 D HN 0.173 nan 8.370 nan 0.000 0.449 144 T N 0.586 115.119 114.554 -0.034 0.000 2.759 144 T HA -0.120 4.230 4.350 0.000 0.000 0.269 144 T C 1.963 176.638 174.700 -0.042 0.000 1.042 144 T CA 1.442 63.518 62.100 -0.041 0.000 1.140 144 T CB -0.274 68.569 68.868 -0.041 0.000 0.864 144 T HN 0.225 nan 8.240 nan 0.000 0.455 145 A N 1.537 124.336 122.820 -0.035 0.000 1.898 145 A HA -0.133 4.187 4.320 0.000 0.000 0.216 145 A C 2.084 179.647 177.584 -0.035 0.000 1.181 145 A CA 2.037 54.053 52.037 -0.035 0.000 0.620 145 A CB -0.869 18.114 19.000 -0.029 0.000 0.819 145 A HN 0.538 nan 8.150 nan 0.000 0.442 146 D N -0.201 120.181 120.400 -0.030 0.000 2.097 146 D HA -0.144 4.496 4.640 0.000 0.000 0.195 146 D C 1.748 178.032 176.300 -0.025 0.000 0.989 146 D CA 1.509 55.493 54.000 -0.026 0.000 0.827 146 D CB -0.209 40.579 40.800 -0.021 0.000 0.966 146 D HN 0.477 nan 8.370 nan 0.000 0.456 147 I N 0.088 120.641 120.570 -0.029 0.000 2.208 147 I HA -0.272 3.898 4.170 0.000 0.000 0.245 147 I C 2.258 178.347 176.117 -0.046 0.000 1.097 147 I CA 0.849 62.132 61.300 -0.027 0.000 1.363 147 I CB -0.281 37.693 38.000 -0.044 0.000 1.051 147 I HN 0.185 nan 8.210 nan 0.000 0.413 148 L N -0.186 120.998 121.223 -0.065 0.000 2.141 148 L HA -0.159 4.181 4.340 0.000 0.000 0.209 148 L C 2.585 179.409 176.870 -0.077 0.000 1.094 148 L CA 1.272 56.063 54.840 -0.082 0.000 0.763 148 L CB -0.916 41.103 42.059 -0.068 0.000 0.908 148 L HN 0.242 nan 8.230 nan 0.000 0.437 149 T N 0.067 114.586 114.554 -0.059 0.000 2.708 149 T HA -0.162 4.188 4.350 0.000 0.000 0.266 149 T C 2.093 176.749 174.700 -0.074 0.000 1.037 149 T CA 1.321 63.385 62.100 -0.060 0.000 1.146 149 T CB -0.252 68.589 68.868 -0.044 0.000 0.865 149 T HN 0.435 nan 8.240 nan 0.000 0.435 150 A N 1.609 124.401 122.820 -0.047 0.000 1.883 150 A HA 0.075 4.395 4.320 0.000 0.000 0.217 150 A C 2.658 180.160 177.584 -0.136 0.000 1.186 150 A CA 2.013 54.042 52.037 -0.012 0.000 0.624 150 A CB -1.193 17.857 19.000 0.083 0.000 0.822 150 A HN 0.518 nan 8.150 nan 0.000 0.444 151 A N -0.964 121.684 122.820 -0.287 0.000 1.902 151 A HA -0.089 4.231 4.320 0.000 0.000 0.217 151 A C 2.500 179.845 177.584 -0.399 0.000 1.181 151 A CA 2.198 53.807 52.037 -0.713 0.000 0.623 151 A CB -1.010 17.750 19.000 -0.399 0.000 0.818 151 A HN 0.605 nan 8.150 nan 0.000 0.443 152 S N -0.722 114.855 115.700 -0.206 0.000 2.356 152 S HA -0.235 4.235 4.470 0.000 0.000 0.223 152 S C 2.187 176.657 174.600 -0.216 0.000 1.032 152 S CA 1.761 59.864 58.200 -0.162 0.000 1.005 152 S CB -0.367 62.772 63.200 -0.101 0.000 0.867 152 S HN 0.555 nan 8.310 nan 0.000 0.449 153 R N 0.743 121.126 120.500 -0.194 0.000 2.119 153 R HA -0.127 4.213 4.340 0.000 0.000 0.246 153 R C 1.836 177.967 176.300 -0.281 0.000 1.146 153 R CA 2.238 58.230 56.100 -0.181 0.000 0.962 153 R CB -0.432 29.797 30.300 -0.118 0.000 0.863 153 R HN 0.407 nan 8.270 nan 0.000 0.442 154 D N -0.620 119.535 120.400 -0.408 0.000 2.123 154 D HA -0.099 4.542 4.640 0.000 0.000 0.200 154 D C 1.764 177.355 176.300 -1.182 0.000 0.976 154 D CA 0.651 54.192 54.000 -0.765 0.000 0.831 154 D CB -0.066 40.338 40.800 -0.660 0.000 0.974 154 D HN 0.100 nan 8.370 nan 0.000 0.469 155 L N 1.210 121.981 121.223 -0.754 0.000 2.042 155 L HA -0.185 4.155 4.340 0.000 0.000 0.210 155 L C 1.703 178.390 176.870 -0.306 0.000 1.076 155 L CA 1.717 56.249 54.840 -0.513 0.000 0.749 155 L CB -0.963 40.903 42.059 -0.321 0.000 0.893 155 L HN 0.026 nan 8.230 nan 0.000 0.432 156 D N -0.501 119.750 120.400 -0.249 0.000 2.117 156 D HA -0.205 4.435 4.640 0.000 0.000 0.197 156 D C 2.188 178.452 176.300 -0.060 0.000 0.987 156 D CA 1.060 54.989 54.000 -0.119 0.000 0.829 156 D CB 0.026 40.758 40.800 -0.113 0.000 0.961 156 D HN 0.262 nan 8.370 nan 0.000 0.460 157 K N -0.028 120.276 120.400 -0.160 0.000 2.026 157 K HA -0.108 4.212 4.320 0.000 0.000 0.208 157 K C 2.216 178.787 176.600 -0.049 0.000 1.048 157 K CA 0.895 57.157 56.287 -0.041 0.000 0.929 157 K CB -0.269 32.135 32.500 -0.159 0.000 0.713 157 K HN 0.172 nan 8.250 nan 0.000 0.439 158 F N 0.741 120.447 119.950 -0.408 0.000 2.095 158 F HA -0.257 4.270 4.527 0.000 0.000 0.298 158 F C 2.384 177.937 175.800 -0.413 0.000 1.104 158 F CA 0.041 57.572 58.000 -0.781 0.000 1.232 158 F CB -0.327 38.041 39.000 -1.054 0.000 0.987 158 F HN 0.123 nan 8.300 nan 0.000 0.475 159 L N 0.561 121.798 121.223 0.024 0.000 1.990 159 L HA -0.261 4.079 4.340 0.000 0.000 0.213 159 L C 2.181 179.148 176.870 0.162 0.000 1.072 159 L CA 1.914 56.795 54.840 0.070 0.000 0.755 159 L CB -1.279 40.844 42.059 0.106 0.000 0.889 159 L HN 0.368 nan 8.230 nan 0.000 0.432 160 W N -0.304 121.011 121.300 0.025 0.000 2.318 160 W HA -0.281 4.379 4.660 0.000 0.000 0.313 160 W C 2.243 178.923 176.519 0.269 0.000 1.221 160 W CA 1.704 59.111 57.345 0.104 0.000 1.266 160 W CB -0.858 28.642 29.460 0.067 0.000 1.150 160 W HN 0.193 nan 8.180 nan 0.000 0.496 161 F N 0.537 120.353 119.950 -0.225 0.000 2.134 161 F HA -0.155 4.372 4.527 0.000 0.000 0.299 161 F C 2.400 178.109 175.800 -0.152 0.000 1.097 161 F CA 1.341 59.134 58.000 -0.345 0.000 1.264 161 F CB -1.367 37.603 39.000 -0.050 0.000 1.001 161 F HN -0.113 nan 8.300 nan 0.000 0.479 162 I N -0.258 120.393 120.570 0.134 0.000 2.142 162 I HA -0.295 3.875 4.170 0.000 0.000 0.240 162 I C 2.319 178.453 176.117 0.029 0.000 1.078 162 I CA 1.477 62.802 61.300 0.042 0.000 1.343 162 I CB -0.605 37.355 38.000 -0.066 0.000 1.046 162 I HN 0.133 nan 8.210 nan 0.000 0.405 163 E N 0.754 120.991 120.200 0.062 0.000 2.038 163 E HA -0.205 4.145 4.350 0.000 0.000 0.195 163 E C 2.264 178.900 176.600 0.060 0.000 1.000 163 E CA 1.765 58.214 56.400 0.082 0.000 0.803 163 E CB -0.136 29.649 29.700 0.141 0.000 0.750 163 E HN 0.357 nan 8.360 nan 0.000 0.448 164 S N 0.975 116.695 115.700 0.034 0.000 2.465 164 S HA -0.102 4.368 4.470 0.000 0.000 0.241 164 S C 1.395 175.961 174.600 -0.057 0.000 1.000 164 S CA 0.632 58.825 58.200 -0.013 0.000 0.964 164 S CB -0.147 62.960 63.200 -0.156 0.000 0.763 164 S HN 0.251 nan 8.310 nan 0.000 0.512 165 N N 0.619 119.280 118.700 -0.065 0.000 2.373 165 N HA 0.190 4.930 4.740 0.000 0.000 0.181 165 N C 0.066 175.564 175.510 -0.019 0.000 1.082 165 N CA 0.202 53.213 53.050 -0.066 0.000 0.885 165 N CB 0.220 38.655 38.487 -0.087 0.000 0.977 165 N HN 0.400 nan 8.380 nan 0.000 0.462 166 I N 2.922 123.495 120.570 0.006 0.000 2.452 166 I HA -0.007 4.163 4.170 0.000 0.000 0.287 166 I C 0.987 177.117 176.117 0.022 0.000 1.079 166 I CA -0.250 61.064 61.300 0.023 0.000 1.387 166 I CB 0.517 38.539 38.000 0.037 0.000 1.404 166 I HN 0.091 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.211 120.200 0.019 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.708 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440