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_P 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 0.000 176.890 176.870 0.033 0.000 1.165 14 L CA 0.000 54.850 54.840 0.017 0.000 0.813 14 L CB 0.000 42.070 42.059 0.019 0.000 0.961 15 L N 1.914 123.152 121.223 0.025 0.000 2.399 15 L HA 0.339 4.680 4.340 0.001 0.000 0.266 15 L C -0.229 176.680 176.870 0.064 0.000 1.114 15 L CA 0.040 54.907 54.840 0.045 0.000 0.804 15 L CB 1.167 43.239 42.059 0.022 0.000 1.146 15 L HN 0.554 nan 8.230 nan 0.000 0.451 16 Y N 1.677 121.975 120.300 -0.004 0.000 2.425 16 Y HA 0.249 4.800 4.550 0.001 0.000 0.331 16 Y C 0.194 176.091 175.900 -0.005 0.000 1.157 16 Y CA 0.574 58.672 58.100 -0.004 0.000 1.372 16 Y CB 0.851 39.309 38.460 -0.004 0.000 1.253 16 Y HN 0.617 nan 8.280 nan 0.000 0.536 17 T N 6.003 119.912 114.554 -1.076 0.000 3.047 17 T HA 0.269 4.619 4.350 0.001 0.000 0.340 17 T C 0.128 174.338 174.700 -0.818 0.000 1.421 17 T CA -0.825 60.773 62.100 -0.837 0.000 1.090 17 T CB 1.072 69.736 68.868 -0.339 0.000 1.292 17 T HN 0.845 nan 8.240 nan 0.000 0.480 18 R N 1.991 122.161 120.500 -0.551 0.000 2.357 18 R HA 0.048 4.388 4.340 0.001 0.000 0.202 18 R C 0.893 177.105 176.300 -0.147 0.000 1.047 18 R CA 0.026 55.980 56.100 -0.243 0.000 1.034 18 R CB -0.098 30.141 30.300 -0.101 0.000 0.875 18 R HN 0.408 nan 8.270 nan 0.000 0.473 19 N N 2.908 121.506 118.700 -0.170 0.000 2.423 19 N HA -0.095 4.646 4.740 0.001 0.000 0.275 19 N C -0.204 175.261 175.510 -0.075 0.000 1.283 19 N CA 0.315 53.304 53.050 -0.102 0.000 0.932 19 N CB 0.597 39.023 38.487 -0.100 0.000 1.185 19 N HN 0.176 nan 8.380 nan 0.000 0.483 20 D N 3.193 123.566 120.400 -0.044 0.000 2.652 20 D HA -0.024 4.617 4.640 0.001 0.000 0.247 20 D C -0.129 176.159 176.300 -0.019 0.000 1.232 20 D CA -0.180 53.806 54.000 -0.022 0.000 0.863 20 D CB -0.301 40.493 40.800 -0.010 0.000 1.023 20 D HN 0.018 nan 8.370 nan 0.000 0.474 21 V N 1.439 121.337 119.914 -0.026 0.000 2.546 21 V HA 0.115 4.235 4.120 0.001 0.000 0.284 21 V C 0.860 176.946 176.094 -0.013 0.000 1.050 21 V CA -0.879 61.409 62.300 -0.020 0.000 0.981 21 V CB 1.310 33.117 31.823 -0.026 0.000 0.990 21 V HN 0.454 nan 8.190 nan 0.000 0.474 22 S N 2.737 118.433 115.700 -0.008 0.000 2.626 22 S HA -0.055 4.416 4.470 0.001 0.000 0.303 22 S C 0.726 175.325 174.600 -0.002 0.000 1.256 22 S CA -0.325 57.874 58.200 -0.002 0.000 1.069 22 S CB 0.211 63.410 63.200 -0.003 0.000 0.807 22 S HN 0.735 nan 8.310 nan 0.000 0.500 23 D N 2.646 123.049 120.400 0.005 0.000 2.228 23 D HA -0.117 4.524 4.640 0.001 0.000 0.203 23 D C 1.938 178.239 176.300 0.002 0.000 0.988 23 D CA 1.506 55.510 54.000 0.006 0.000 0.864 23 D CB -0.509 40.301 40.800 0.016 0.000 0.928 23 D HN 0.638 nan 8.370 nan 0.000 0.469 24 S N 0.232 115.933 115.700 0.001 0.000 2.344 24 S HA -0.234 4.237 4.470 0.001 0.000 0.217 24 S C 1.910 176.507 174.600 -0.004 0.000 1.033 24 S CA 1.618 59.817 58.200 -0.001 0.000 1.017 24 S CB -0.108 63.091 63.200 -0.001 0.000 0.941 24 S HN 0.071 nan 8.310 nan 0.000 0.430 25 E N 1.050 121.246 120.200 -0.007 0.000 2.072 25 E HA -0.066 4.284 4.350 0.001 0.000 0.191 25 E C 2.063 178.655 176.600 -0.013 0.000 0.985 25 E CA 1.410 57.804 56.400 -0.010 0.000 0.801 25 E CB -0.270 29.423 29.700 -0.012 0.000 0.750 25 E HN 0.545 nan 8.360 nan 0.000 0.452 26 K N 0.371 120.763 120.400 -0.013 0.000 2.015 26 K HA -0.237 4.084 4.320 0.001 0.000 0.216 26 K C 2.240 178.831 176.600 -0.015 0.000 1.052 26 K CA 2.099 58.376 56.287 -0.017 0.000 0.937 26 K CB -0.247 32.243 32.500 -0.016 0.000 0.719 26 K HN 0.060 nan 8.250 nan 0.000 0.446 27 K N 0.266 120.660 120.400 -0.010 0.000 2.074 27 K HA -0.184 4.136 4.320 0.001 0.000 0.209 27 K C 2.279 178.873 176.600 -0.010 0.000 1.048 27 K CA 1.343 57.625 56.287 -0.008 0.000 0.926 27 K CB -0.251 32.247 32.500 -0.004 0.000 0.713 27 K HN 0.209 nan 8.250 nan 0.000 0.444 28 A N 1.135 123.949 122.820 -0.010 0.000 1.859 28 A HA -0.214 4.107 4.320 0.001 0.000 0.217 28 A C 2.331 179.906 177.584 -0.015 0.000 1.198 28 A CA 2.408 54.438 52.037 -0.011 0.000 0.629 28 A CB -1.233 17.760 19.000 -0.011 0.000 0.830 28 A HN 0.296 nan 8.150 nan 0.000 0.446 29 T N -0.153 114.390 114.554 -0.019 0.000 2.652 29 T HA -0.153 4.198 4.350 0.001 0.000 0.267 29 T C 1.870 176.554 174.700 -0.027 0.000 1.039 29 T CA 1.718 63.803 62.100 -0.025 0.000 1.153 29 T CB -0.665 68.187 68.868 -0.027 0.000 0.863 29 T HN 0.151 nan 8.240 nan 0.000 0.428 30 V N 1.994 121.894 119.914 -0.024 0.000 2.370 30 V HA -0.204 3.917 4.120 0.001 0.000 0.252 30 V C 2.620 178.701 176.094 -0.021 0.000 1.068 30 V CA 1.728 64.014 62.300 -0.024 0.000 1.061 30 V CB -0.611 31.201 31.823 -0.019 0.000 0.656 30 V HN 0.478 nan 8.190 nan 0.000 0.455 31 E N -0.372 119.817 120.200 -0.017 0.000 2.072 31 E HA -0.133 4.218 4.350 0.001 0.000 0.190 31 E C 2.087 178.678 176.600 -0.016 0.000 0.982 31 E CA 0.769 57.161 56.400 -0.013 0.000 0.803 31 E CB -0.580 29.115 29.700 -0.009 0.000 0.755 31 E HN 0.491 nan 8.360 nan 0.000 0.453 32 L N 1.026 122.237 121.223 -0.020 0.000 2.046 32 L HA -0.117 4.224 4.340 0.001 0.000 0.208 32 L C 2.158 179.007 176.870 -0.034 0.000 1.077 32 L CA 1.466 56.292 54.840 -0.023 0.000 0.747 32 L CB -0.687 41.357 42.059 -0.026 0.000 0.896 32 L HN 0.048 nan 8.230 nan 0.000 0.432 33 L N -0.633 120.563 121.223 -0.045 0.000 2.005 33 L HA -0.196 4.144 4.340 0.001 0.000 0.207 33 L C 2.385 179.219 176.870 -0.059 0.000 1.072 33 L CA 1.379 56.178 54.840 -0.067 0.000 0.744 33 L CB -0.913 41.105 42.059 -0.068 0.000 0.895 33 L HN 0.336 nan 8.230 nan 0.000 0.433 34 N N 0.060 118.738 118.700 -0.037 0.000 2.258 34 N HA -0.205 4.536 4.740 0.001 0.000 0.187 34 N C 1.930 177.434 175.510 -0.010 0.000 1.012 34 N CA 1.154 54.190 53.050 -0.023 0.000 0.870 34 N CB -0.136 38.343 38.487 -0.014 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.727 121.222 120.500 -0.008 0.000 2.070 35 R HA -0.070 4.271 4.340 0.001 0.000 0.232 35 R C 2.095 178.413 176.300 0.030 0.000 1.138 35 R CA 1.186 57.292 56.100 0.010 0.000 0.936 35 R CB -0.008 30.296 30.300 0.008 0.000 0.839 35 R HN 0.233 nan 8.270 nan 0.000 0.429 36 Q N 0.095 119.902 119.800 0.012 0.000 2.061 36 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 36 Q C 2.276 178.309 176.000 0.055 0.000 0.984 36 Q CA 1.423 57.253 55.803 0.044 0.000 0.846 36 Q CB -0.583 28.083 28.738 -0.119 0.000 0.902 36 Q HN 0.222 nan 8.270 nan 0.000 0.421 37 V N 1.613 121.498 119.914 -0.050 0.000 2.252 37 V HA -0.291 3.830 4.120 0.001 0.000 0.249 37 V C 2.419 178.557 176.094 0.072 0.000 1.056 37 V CA 1.860 64.146 62.300 -0.024 0.000 1.022 37 V CB -0.660 31.140 31.823 -0.038 0.000 0.641 37 V HN 0.288 nan 8.190 nan 0.000 0.445 38 I N -0.562 120.042 120.570 0.057 0.000 2.163 38 I HA -0.357 3.813 4.170 0.001 0.000 0.243 38 I C 2.658 178.825 176.117 0.083 0.000 1.085 38 I CA 2.132 63.468 61.300 0.059 0.000 1.347 38 I CB -0.450 37.573 38.000 0.039 0.000 1.044 38 I HN 0.412 nan 8.210 nan 0.000 0.408 39 Q N 0.481 120.352 119.800 0.117 0.000 2.084 39 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 39 Q C 2.240 178.300 176.000 0.100 0.000 0.978 39 Q CA 1.853 57.719 55.803 0.105 0.000 0.844 39 Q CB -0.020 28.798 28.738 0.134 0.000 0.898 39 Q HN 0.342 nan 8.270 nan 0.000 0.426 40 F N 0.425 120.342 119.950 -0.055 0.000 2.128 40 F HA -0.123 4.405 4.527 0.001 0.000 0.295 40 F C 2.086 177.857 175.800 -0.048 0.000 1.100 40 F CA 0.865 58.829 58.000 -0.060 0.000 1.260 40 F CB -0.367 38.616 39.000 -0.029 0.000 1.009 40 F HN 0.076 nan 8.300 nan 0.000 0.476 41 I N -0.027 120.645 120.570 0.169 0.000 2.194 41 I HA -0.347 3.823 4.170 0.001 0.000 0.246 41 I C 2.193 178.328 176.117 0.030 0.000 1.093 41 I CA 1.988 63.338 61.300 0.082 0.000 1.355 41 I CB -0.456 37.582 38.000 0.063 0.000 1.046 41 I HN 0.113 nan 8.210 nan 0.000 0.413 42 D N 0.694 121.106 120.400 0.020 0.000 2.144 42 D HA -0.173 4.468 4.640 0.001 0.000 0.200 42 D C 1.993 178.259 176.300 -0.057 0.000 0.978 42 D CA 0.844 54.840 54.000 -0.007 0.000 0.833 42 D CB 0.023 40.827 40.800 0.006 0.000 0.961 42 D HN 0.118 nan 8.370 nan 0.000 0.470 43 L N 0.398 121.550 121.223 -0.119 0.000 2.083 43 L HA -0.118 4.223 4.340 0.001 0.000 0.209 43 L C 2.313 179.074 176.870 -0.181 0.000 1.083 43 L CA 2.133 56.833 54.840 -0.233 0.000 0.752 43 L CB -0.969 40.803 42.059 -0.479 0.000 0.899 43 L HN 0.175 nan 8.230 nan 0.000 0.433 44 S N -0.933 114.699 115.700 -0.115 0.000 2.345 44 S HA -0.214 4.256 4.470 0.001 0.000 0.220 44 S C 2.103 176.634 174.600 -0.116 0.000 1.031 44 S CA 1.453 59.606 58.200 -0.079 0.000 0.996 44 S CB -1.167 62.020 63.200 -0.022 0.000 0.882 44 S HN 0.455 nan 8.310 nan 0.000 0.445 45 L N 0.969 122.141 121.223 -0.085 0.000 2.051 45 L HA -0.139 4.201 4.340 0.001 0.000 0.214 45 L C 2.693 179.474 176.870 -0.149 0.000 1.076 45 L CA 1.675 56.462 54.840 -0.088 0.000 0.758 45 L CB -0.668 41.379 42.059 -0.021 0.000 0.890 45 L HN 0.357 nan 8.230 nan 0.000 0.433 46 I N -0.860 119.621 120.570 -0.148 0.000 2.226 46 I HA -0.275 3.896 4.170 0.001 0.000 0.245 46 I C 2.459 178.368 176.117 -0.347 0.000 1.100 46 I CA 1.556 62.706 61.300 -0.250 0.000 1.374 46 I CB -0.501 37.396 38.000 -0.171 0.000 1.057 46 I HN 0.285 nan 8.210 nan 0.000 0.413 47 T N 0.462 114.890 114.554 -0.210 0.000 2.720 47 T HA -0.180 4.171 4.350 0.001 0.000 0.268 47 T C 2.007 176.498 174.700 -0.349 0.000 1.037 47 T CA 1.093 63.088 62.100 -0.175 0.000 1.144 47 T CB -0.119 68.727 68.868 -0.037 0.000 0.864 47 T HN 0.134 nan 8.240 nan 0.000 0.444 48 K N 0.860 120.972 120.400 -0.480 0.000 2.057 48 K HA -0.031 4.290 4.320 0.001 0.000 0.206 48 K C 2.486 178.583 176.600 -0.837 0.000 1.050 48 K CA 1.181 56.946 56.287 -0.870 0.000 0.935 48 K CB -0.426 31.423 32.500 -1.084 0.000 0.715 48 K HN 0.300 nan 8.250 nan 0.000 0.439 49 Q N 0.678 120.205 119.800 -0.455 0.000 2.030 49 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 49 Q C 1.805 177.712 176.000 -0.156 0.000 0.986 49 Q CA 2.348 58.078 55.803 -0.121 0.000 0.843 49 Q CB -0.417 28.245 28.738 -0.125 0.000 0.904 49 Q HN 0.257 nan 8.270 nan 0.000 0.420 50 A N -0.537 122.052 122.820 -0.384 0.000 1.877 50 A HA -0.229 4.091 4.320 0.001 0.000 0.216 50 A C 2.028 179.417 177.584 -0.324 0.000 1.186 50 A CA 1.891 53.662 52.037 -0.443 0.000 0.620 50 A CB -1.270 17.535 19.000 -0.324 0.000 0.822 50 A HN 0.763 nan 8.150 nan 0.000 0.443 51 H N -1.760 117.110 119.070 -0.332 0.000 2.321 51 H HA -0.237 4.319 4.556 0.001 0.000 0.295 51 H C 1.829 177.214 175.328 0.094 0.000 1.102 51 H CA 2.538 58.438 56.048 -0.245 0.000 1.266 51 H CB -0.291 29.167 29.762 -0.507 0.000 1.363 51 H HN 0.602 nan 8.280 nan 0.000 0.492 52 W N 0.746 122.022 121.300 -0.040 0.000 2.381 52 W HA -0.014 4.647 4.660 0.001 0.000 0.301 52 W C 1.226 177.755 176.519 0.017 0.000 1.205 52 W CA 0.861 58.194 57.345 -0.019 0.000 1.285 52 W CB -0.577 28.916 29.460 0.055 0.000 1.133 52 W HN 0.383 nan 8.180 nan 0.000 0.521 53 N N 0.296 119.132 118.700 0.226 0.000 2.276 53 N HA 0.056 4.797 4.740 0.001 0.000 0.212 53 N C 0.492 176.134 175.510 0.220 0.000 1.127 53 N CA 0.205 53.376 53.050 0.201 0.000 0.834 53 N CB -0.026 38.582 38.487 0.202 0.000 1.014 53 N HN 0.213 nan 8.380 nan 0.000 0.491 54 M N -0.314 119.379 119.600 0.156 0.000 2.283 54 M HA 0.508 4.989 4.480 0.001 0.000 0.314 54 M C -0.313 176.153 176.300 0.277 0.000 1.153 54 M CA -0.226 55.260 55.300 0.310 0.000 1.084 54 M CB 1.363 34.135 32.600 0.286 0.000 1.468 54 M HN -0.237 nan 8.290 nan 0.000 0.474 55 R N -0.138 120.509 120.500 0.245 0.000 2.663 55 R HA 0.767 5.107 4.340 0.001 0.000 0.267 55 R C -0.762 175.596 176.300 0.096 0.000 1.038 55 R CA -0.195 55.910 56.100 0.009 0.000 0.886 55 R CB 2.302 32.573 30.300 -0.049 0.000 1.249 55 R HN 1.181 nan 8.270 nan 0.000 0.463 56 G N 0.473 109.295 108.800 0.038 0.000 2.318 56 G HA2 0.246 4.206 3.960 0.001 0.000 0.367 56 G HA3 0.246 4.206 3.960 0.001 0.000 0.367 56 G C -1.247 173.715 174.900 0.104 0.000 1.260 56 G CA -0.548 44.593 45.100 0.068 0.000 1.055 56 G HN 0.757 nan 8.290 nan 0.000 0.484 57 A N -0.283 122.584 122.820 0.078 0.000 2.531 57 A HA 0.511 4.832 4.320 0.001 0.000 0.236 57 A C 1.266 178.902 177.584 0.086 0.000 1.062 57 A CA 1.669 53.747 52.037 0.068 0.000 0.760 57 A CB -0.220 18.805 19.000 0.041 0.000 0.995 57 A HN 2.576 nan 8.150 nan 0.000 0.501 58 N N -0.052 118.689 118.700 0.069 0.000 2.725 58 N HA -0.257 4.483 4.740 0.001 0.000 0.249 58 N C 0.023 175.565 175.510 0.053 0.000 1.103 58 N CA 1.464 54.536 53.050 0.036 0.000 0.707 58 N CB -1.794 36.691 38.487 -0.004 0.000 1.043 58 N HN 0.804 nan 8.380 nan 0.000 0.553 59 F N 0.362 120.305 119.950 -0.012 0.000 2.031 59 F HA -0.101 4.427 4.527 0.001 0.000 0.295 59 F C 2.064 177.866 175.800 0.002 0.000 1.133 59 F CA 1.765 59.761 58.000 -0.006 0.000 1.188 59 F CB -0.577 38.405 39.000 -0.030 0.000 0.974 59 F HN 0.205 nan 8.300 nan 0.000 0.473 60 I N 1.373 121.700 120.570 -0.406 0.000 2.118 60 I HA -0.269 3.902 4.170 0.001 0.000 0.241 60 I C 2.478 178.396 176.117 -0.331 0.000 1.070 60 I CA 1.856 62.855 61.300 -0.503 0.000 1.327 60 I CB -1.246 36.704 38.000 -0.083 0.000 1.034 60 I HN 0.300 nan 8.210 nan 0.000 0.405 61 A N -0.579 122.116 122.820 -0.208 0.000 1.908 61 A HA -0.168 4.152 4.320 0.001 0.000 0.218 61 A C 2.374 179.813 177.584 -0.242 0.000 1.181 61 A CA 2.303 54.225 52.037 -0.192 0.000 0.627 61 A CB -1.259 17.648 19.000 -0.156 0.000 0.818 61 A HN 0.351 nan 8.150 nan 0.000 0.445 62 V N -0.317 119.456 119.914 -0.236 0.000 2.379 62 V HA -0.249 3.872 4.120 0.001 0.000 0.245 62 V C 2.479 178.414 176.094 -0.266 0.000 1.044 62 V CA 1.996 64.156 62.300 -0.232 0.000 1.036 62 V CB -1.045 30.697 31.823 -0.135 0.000 0.664 62 V HN 0.804 nan 8.190 nan 0.000 0.453 63 H N 0.814 119.615 119.070 -0.448 0.000 2.319 63 H HA -0.208 4.348 4.556 0.001 0.000 0.297 63 H C 2.307 177.527 175.328 -0.179 0.000 1.097 63 H CA 2.410 58.201 56.048 -0.427 0.000 1.285 63 H CB 0.197 29.353 29.762 -1.009 0.000 1.368 63 H HN 0.566 nan 8.280 nan 0.000 0.495 64 E N 0.205 120.240 120.200 -0.275 0.000 2.072 64 E HA -0.147 4.204 4.350 0.001 0.000 0.190 64 E C 2.549 178.919 176.600 -0.383 0.000 0.982 64 E CA 0.690 56.925 56.400 -0.275 0.000 0.803 64 E CB -0.088 29.512 29.700 -0.166 0.000 0.755 64 E HN 0.456 nan 8.360 nan 0.000 0.453 65 M N 0.847 120.194 119.600 -0.421 0.000 2.082 65 M HA -0.228 4.253 4.480 0.001 0.000 0.258 65 M C 1.934 177.626 176.300 -1.013 0.000 1.069 65 M CA 1.389 56.316 55.300 -0.622 0.000 1.102 65 M CB -0.009 32.255 32.600 -0.561 0.000 1.336 65 M HN 0.116 nan 8.290 nan 0.000 0.404 66 L N 0.945 121.693 121.223 -0.792 0.000 2.042 66 L HA -0.266 4.075 4.340 0.001 0.000 0.210 66 L C 2.193 178.665 176.870 -0.664 0.000 1.076 66 L CA 1.935 56.337 54.840 -0.730 0.000 0.749 66 L CB -1.437 40.389 42.059 -0.388 0.000 0.893 66 L HN 0.386 nan 8.230 nan 0.000 0.432 67 D N -0.835 119.166 120.400 -0.664 0.000 2.149 67 D HA -0.146 4.495 4.640 0.001 0.000 0.198 67 D C 2.087 178.145 176.300 -0.402 0.000 0.990 67 D CA 1.341 54.980 54.000 -0.602 0.000 0.839 67 D CB -0.028 40.433 40.800 -0.564 0.000 0.948 67 D HN 0.394 nan 8.370 nan 0.000 0.460 68 G N -0.022 108.527 108.800 -0.418 0.000 2.418 68 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 68 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 68 G C 1.451 176.247 174.900 -0.173 0.000 1.158 68 G CA 0.346 45.285 45.100 -0.268 0.000 0.771 68 G HN 0.173 nan 8.290 nan 0.000 0.545 69 F N 0.911 120.601 119.950 -0.432 0.000 2.095 69 F HA 0.007 4.534 4.527 0.001 0.000 0.298 69 F C 2.648 178.346 175.800 -0.169 0.000 1.104 69 F CA 0.954 58.611 58.000 -0.571 0.000 1.232 69 F CB -1.101 37.550 39.000 -0.582 0.000 0.987 69 F HN 0.074 nan 8.300 nan 0.000 0.475 70 R N 0.019 120.521 120.500 0.002 0.000 2.113 70 R HA -0.192 4.149 4.340 0.001 0.000 0.244 70 R C 2.138 178.445 176.300 0.011 0.000 1.142 70 R CA 2.297 58.380 56.100 -0.029 0.000 0.953 70 R CB -0.633 29.558 30.300 -0.181 0.000 0.860 70 R HN 0.244 nan 8.270 nan 0.000 0.438 71 T N 0.430 114.971 114.554 -0.022 0.000 2.684 71 T HA -0.151 4.200 4.350 0.001 0.000 0.267 71 T C 1.768 176.506 174.700 0.064 0.000 1.036 71 T CA 1.495 63.596 62.100 0.002 0.000 1.148 71 T CB -0.293 68.559 68.868 -0.026 0.000 0.863 71 T HN 0.476 nan 8.240 nan 0.000 0.436 72 A N 1.104 124.012 122.820 0.146 0.000 1.902 72 A HA -0.008 4.312 4.320 0.001 0.000 0.217 72 A C 2.198 179.967 177.584 0.307 0.000 1.181 72 A CA 1.141 53.319 52.037 0.235 0.000 0.623 72 A CB -0.815 18.511 19.000 0.543 0.000 0.818 72 A HN 0.329 nan 8.150 nan 0.000 0.443 73 L N 0.009 121.459 121.223 0.378 0.000 1.990 73 L HA -0.195 4.145 4.340 0.001 0.000 0.213 73 L C 2.453 179.511 176.870 0.313 0.000 1.072 73 L CA 1.816 56.899 54.840 0.406 0.000 0.755 73 L CB -0.795 41.406 42.059 0.236 0.000 0.889 73 L HN 0.434 nan 8.230 nan 0.000 0.432 74 I N -1.687 118.981 120.570 0.163 0.000 2.264 74 I HA -0.417 3.753 4.170 0.001 0.000 0.248 74 I C 2.794 178.945 176.117 0.057 0.000 1.111 74 I CA 1.332 62.689 61.300 0.094 0.000 1.382 74 I CB -0.486 37.540 38.000 0.042 0.000 1.060 74 I HN 0.482 nan 8.210 nan 0.000 0.418 75 C N 0.858 120.169 119.300 0.017 0.000 2.436 75 C HA -0.203 4.257 4.460 0.001 0.000 0.277 75 C C 2.957 177.893 174.990 -0.089 0.000 1.241 75 C CA 1.137 60.108 59.018 -0.077 0.000 1.721 75 C CB -1.173 26.463 27.740 -0.173 0.000 2.043 75 C HN 0.474 nan 8.230 nan 0.000 0.472 76 H N 0.451 119.545 119.070 0.041 0.000 2.319 76 H HA -0.127 4.430 4.556 0.001 0.000 0.299 76 H C 2.333 177.551 175.328 -0.183 0.000 1.092 76 H CA 1.965 57.982 56.048 -0.052 0.000 1.302 76 H CB -1.021 28.749 29.762 0.013 0.000 1.373 76 H HN 0.596 nan 8.280 nan 0.000 0.497 77 L N 0.618 121.840 121.223 -0.002 0.000 1.990 77 L HA -0.229 4.112 4.340 0.001 0.000 0.213 77 L C 2.624 179.449 176.870 -0.076 0.000 1.072 77 L CA 1.890 56.669 54.840 -0.102 0.000 0.755 77 L CB -0.536 41.573 42.059 0.083 0.000 0.889 77 L HN 0.219 nan 8.230 nan 0.000 0.432 78 A N -0.749 122.053 122.820 -0.029 0.000 1.933 78 A HA -0.198 4.123 4.320 0.001 0.000 0.218 78 A C 2.191 179.747 177.584 -0.047 0.000 1.175 78 A CA 2.246 54.264 52.037 -0.032 0.000 0.628 78 A CB -1.122 17.866 19.000 -0.021 0.000 0.814 78 A HN 0.592 nan 8.150 nan 0.000 0.444 79 T N 0.221 114.744 114.554 -0.052 0.000 2.788 79 T HA -0.156 4.195 4.350 0.001 0.000 0.268 79 T C 1.922 176.582 174.700 -0.067 0.000 1.044 79 T CA 1.810 63.879 62.100 -0.051 0.000 1.139 79 T CB -0.321 68.526 68.868 -0.035 0.000 0.867 79 T HN 0.486 nan 8.240 nan 0.000 0.454 80 M N 0.911 120.449 119.600 -0.103 0.000 2.123 80 M HA 0.036 4.517 4.480 0.001 0.000 0.263 80 M C 2.933 179.181 176.300 -0.088 0.000 1.069 80 M CA 1.414 56.641 55.300 -0.122 0.000 1.133 80 M CB -0.550 31.925 32.600 -0.208 0.000 1.356 80 M HN 0.288 nan 8.290 nan 0.000 0.415 81 A N 0.623 123.396 122.820 -0.078 0.000 1.917 81 A HA -0.215 4.105 4.320 0.001 0.000 0.219 81 A C 1.941 179.499 177.584 -0.043 0.000 1.182 81 A CA 2.019 54.025 52.037 -0.052 0.000 0.633 81 A CB -0.780 18.197 19.000 -0.039 0.000 0.819 81 A HN 0.554 nan 8.150 nan 0.000 0.448 82 E N -1.276 118.898 120.200 -0.043 0.000 2.106 82 E HA -0.192 4.158 4.350 0.001 0.000 0.192 82 E C 2.306 178.882 176.600 -0.040 0.000 0.984 82 E CA 1.046 57.424 56.400 -0.037 0.000 0.806 82 E CB -0.097 29.583 29.700 -0.034 0.000 0.750 82 E HN 0.442 nan 8.360 nan 0.000 0.458 83 R N 1.305 121.778 120.500 -0.046 0.000 2.073 83 R HA -0.097 4.244 4.340 0.001 0.000 0.234 83 R C 1.964 178.238 176.300 -0.043 0.000 1.134 83 R CA 1.747 57.820 56.100 -0.045 0.000 0.952 83 R CB -0.850 29.419 30.300 -0.051 0.000 0.850 83 R HN 0.147 nan 8.270 nan 0.000 0.433 84 A N -0.220 122.573 122.820 -0.044 0.000 1.865 84 A HA -0.143 4.178 4.320 0.001 0.000 0.217 84 A C 2.364 179.928 177.584 -0.034 0.000 1.191 84 A CA 2.057 54.071 52.037 -0.038 0.000 0.623 84 A CB -0.964 18.013 19.000 -0.037 0.000 0.826 84 A HN 0.183 nan 8.150 nan 0.000 0.444 85 V N 0.012 119.907 119.914 -0.032 0.000 2.490 85 V HA -0.316 3.804 4.120 0.001 0.000 0.250 85 V C 2.557 178.629 176.094 -0.036 0.000 1.061 85 V CA 2.245 64.528 62.300 -0.030 0.000 1.064 85 V CB -0.971 30.836 31.823 -0.026 0.000 0.670 85 V HN 0.657 nan 8.190 nan 0.000 0.461 86 Q N -0.496 119.279 119.800 -0.040 0.000 2.230 86 Q HA -0.007 4.333 4.340 0.001 0.000 0.202 86 Q C 1.931 177.898 176.000 -0.056 0.000 0.963 86 Q CA 1.030 56.804 55.803 -0.049 0.000 0.866 86 Q CB -0.088 28.623 28.738 -0.045 0.000 0.931 86 Q HN 0.538 nan 8.270 nan 0.000 0.452 87 L N -0.778 120.417 121.223 -0.048 0.000 2.612 87 L HA 0.155 4.496 4.340 0.001 0.000 0.230 87 L C 1.010 177.853 176.870 -0.044 0.000 1.140 87 L CA 0.428 55.239 54.840 -0.047 0.000 0.896 87 L CB 0.030 42.066 42.059 -0.038 0.000 1.065 87 L HN 0.446 nan 8.230 nan 0.000 0.447 88 G N -0.604 108.170 108.800 -0.044 0.000 2.176 88 G HA2 -0.216 3.744 3.960 0.001 0.000 0.232 88 G HA3 -0.216 3.744 3.960 0.001 0.000 0.232 88 G C 0.587 175.477 174.900 -0.017 0.000 0.986 88 G CA -0.198 44.883 45.100 -0.032 0.000 0.643 88 G HN 0.493 nan 8.290 nan 0.000 0.522 89 G N -1.116 107.672 108.800 -0.019 0.000 2.508 89 G HA2 0.603 4.563 3.960 0.001 0.000 0.278 89 G HA3 0.603 4.563 3.960 0.001 0.000 0.278 89 G C -0.425 174.468 174.900 -0.011 0.000 1.389 89 G CA 0.184 45.276 45.100 -0.014 0.000 1.050 89 G HN 1.028 nan 8.290 nan 0.000 0.522 90 V N 0.310 120.219 119.914 -0.009 0.000 2.525 90 V HA 0.585 4.705 4.120 0.001 0.000 0.299 90 V C 0.447 176.535 176.094 -0.009 0.000 1.034 90 V CA -0.784 61.512 62.300 -0.007 0.000 0.863 90 V CB 1.134 32.956 31.823 -0.002 0.000 0.999 90 V HN 1.062 nan 8.190 nan 0.000 0.423 91 A N 6.547 129.361 122.820 -0.011 0.000 2.450 91 A HA 0.679 4.999 4.320 0.001 0.000 0.255 91 A C -0.407 177.174 177.584 -0.005 0.000 1.096 91 A CA 0.000 52.030 52.037 -0.012 0.000 0.778 91 A CB 0.002 18.993 19.000 -0.016 0.000 1.031 91 A HN 0.810 nan 8.150 nan 0.000 0.494 92 L N 3.099 124.320 121.223 -0.004 0.000 2.294 92 L HA 0.599 4.939 4.340 0.001 0.000 0.283 92 L C 0.935 177.810 176.870 0.007 0.000 1.015 92 L CA -0.134 54.707 54.840 0.003 0.000 0.831 92 L CB 1.768 43.830 42.059 0.004 0.000 1.217 92 L HN 0.869 nan 8.230 nan 0.000 0.420 93 G N 0.684 109.491 108.800 0.010 0.000 4.530 93 G HA2 0.098 4.058 3.960 0.001 0.000 0.284 93 G HA3 0.098 4.058 3.960 0.001 0.000 0.284 93 G C 0.291 175.203 174.900 0.020 0.000 1.008 93 G CA -0.034 45.075 45.100 0.016 0.000 0.770 93 G HN 0.513 nan 8.290 nan 0.000 0.424 94 T N -2.288 112.277 114.554 0.018 0.000 2.868 94 T HA 0.338 4.689 4.350 0.001 0.000 0.292 94 T C 1.669 176.384 174.700 0.024 0.000 1.028 94 T CA 0.519 62.631 62.100 0.020 0.000 1.059 94 T CB 1.562 70.440 68.868 0.018 0.000 0.991 94 T HN -0.106 nan 8.240 nan 0.000 0.531 95 T N 1.891 116.461 114.554 0.027 0.000 2.665 95 T HA -0.212 4.139 4.350 0.001 0.000 0.268 95 T C 2.291 177.008 174.700 0.028 0.000 1.035 95 T CA 1.873 63.991 62.100 0.030 0.000 1.151 95 T CB -0.381 68.507 68.868 0.032 0.000 0.862 95 T HN 0.801 nan 8.240 nan 0.000 0.438 96 Q N 1.135 120.950 119.800 0.024 0.000 2.061 96 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 96 Q C 2.506 178.519 176.000 0.021 0.000 0.984 96 Q CA 1.296 57.112 55.803 0.022 0.000 0.846 96 Q CB -1.442 27.307 28.738 0.019 0.000 0.902 96 Q HN 0.460 nan 8.270 nan 0.000 0.421 97 V N 1.786 121.712 119.914 0.020 0.000 2.343 97 V HA -0.221 3.900 4.120 0.001 0.000 0.247 97 V C 2.548 178.655 176.094 0.022 0.000 1.051 97 V CA 1.333 63.644 62.300 0.019 0.000 1.036 97 V CB -0.531 31.302 31.823 0.017 0.000 0.654 97 V HN 0.241 nan 8.190 nan 0.000 0.451 98 I N 0.465 121.050 120.570 0.025 0.000 2.226 98 I HA -0.242 3.929 4.170 0.001 0.000 0.245 98 I C 2.302 178.436 176.117 0.029 0.000 1.100 98 I CA 1.751 63.069 61.300 0.029 0.000 1.374 98 I CB -1.695 36.324 38.000 0.032 0.000 1.057 98 I HN 0.473 nan 8.210 nan 0.000 0.413 99 N N 0.701 119.418 118.700 0.029 0.000 2.058 99 N HA -0.194 4.547 4.740 0.001 0.000 0.191 99 N C 1.995 177.520 175.510 0.026 0.000 1.037 99 N CA 1.812 54.880 53.050 0.030 0.000 0.848 99 N CB 0.146 38.651 38.487 0.030 0.000 1.021 99 N HN 0.371 nan 8.380 nan 0.000 0.422 100 S N -0.434 115.279 115.700 0.023 0.000 2.481 100 S HA 0.028 4.499 4.470 0.001 0.000 0.231 100 S C 1.140 175.751 174.600 0.019 0.000 0.996 100 S CA 0.657 58.869 58.200 0.020 0.000 0.942 100 S CB 0.114 63.324 63.200 0.017 0.000 0.768 100 S HN 0.277 nan 8.310 nan 0.000 0.520 101 K N 0.687 121.100 120.400 0.020 0.000 2.483 101 K HA 0.181 4.501 4.320 0.001 0.000 0.206 101 K C 0.040 176.653 176.600 0.022 0.000 1.086 101 K CA -0.032 56.267 56.287 0.019 0.000 1.052 101 K CB 0.974 33.485 32.500 0.018 0.000 0.904 101 K HN 0.254 nan 8.250 nan 0.000 0.557 102 T N 3.276 117.844 114.554 0.024 0.000 2.853 102 T HA 0.105 4.456 4.350 0.001 0.000 0.298 102 T C -1.634 173.079 174.700 0.023 0.000 0.978 102 T CA -1.273 60.842 62.100 0.025 0.000 1.152 102 T CB 0.693 69.578 68.868 0.029 0.000 0.914 102 T HN 0.037 nan 8.240 nan 0.000 0.539 103 P HA 0.226 nan 4.420 nan 0.000 0.257 103 P C -0.313 176.997 177.300 0.016 0.000 1.325 103 P CA 0.027 63.136 63.100 0.016 0.000 0.850 103 P CB 0.155 31.863 31.700 0.014 0.000 1.324 104 L N 0.196 121.431 121.223 0.020 0.000 2.307 104 L HA 0.389 4.729 4.340 0.001 0.000 0.284 104 L C 0.878 177.775 176.870 0.045 0.000 1.023 104 L CA -1.054 53.803 54.840 0.029 0.000 0.810 104 L CB 1.730 43.804 42.059 0.025 0.000 1.231 104 L HN -0.164 nan 8.230 nan 0.000 0.423 105 K N 1.568 121.996 120.400 0.048 0.000 2.440 105 K HA 0.034 4.355 4.320 0.001 0.000 0.270 105 K C 0.287 176.930 176.600 0.070 0.000 0.980 105 K CA -0.062 56.252 56.287 0.045 0.000 0.953 105 K CB 0.827 33.345 32.500 0.031 0.000 0.925 105 K HN 0.586 nan 8.250 nan 0.000 0.497 106 S N 2.305 118.042 115.700 0.062 0.000 2.560 106 S HA -0.043 4.428 4.470 0.001 0.000 0.284 106 S C -0.775 173.893 174.600 0.113 0.000 1.327 106 S CA -0.354 57.900 58.200 0.090 0.000 1.055 106 S CB 0.122 63.362 63.200 0.066 0.000 0.868 106 S HN 0.440 nan 8.310 nan 0.000 0.506 107 Y N 5.167 125.496 120.300 0.048 0.000 2.319 107 Y HA 0.349 4.900 4.550 0.001 0.000 0.328 107 Y C -1.996 173.940 175.900 0.060 0.000 1.133 107 Y CA -1.899 56.238 58.100 0.061 0.000 1.265 107 Y CB 0.607 39.114 38.460 0.078 0.000 1.218 107 Y HN 0.551 nan 8.280 nan 0.000 0.508 108 P HA -0.029 nan 4.420 nan 0.000 0.259 108 P C -0.576 176.729 177.300 0.009 0.000 1.211 108 P CA 0.422 63.396 63.100 -0.209 0.000 0.810 108 P CB 0.169 31.639 31.700 -0.383 0.000 0.815 109 L N 3.030 124.298 121.223 0.075 0.000 2.718 109 L HA 0.088 4.428 4.340 0.001 0.000 0.242 109 L C 0.705 177.612 176.870 0.061 0.000 1.203 109 L CA 1.060 55.974 54.840 0.124 0.000 1.011 109 L CB -1.071 41.057 42.059 0.116 0.000 1.250 109 L HN 0.354 nan 8.230 nan 0.000 0.437 110 D N -2.538 117.858 120.400 -0.008 0.000 2.523 110 D HA 0.098 4.739 4.640 0.001 0.000 0.269 110 D C 0.357 176.543 176.300 -0.190 0.000 1.374 110 D CA -0.356 53.614 54.000 -0.050 0.000 0.820 110 D CB -0.167 40.645 40.800 0.019 0.000 1.211 110 D HN 0.198 nan 8.370 nan 0.000 0.502 111 I N -1.733 118.687 120.570 -0.249 0.000 2.713 111 I HA 0.541 4.711 4.170 0.001 0.000 0.300 111 I C 0.220 176.014 176.117 -0.537 0.000 1.009 111 I CA -0.644 60.450 61.300 -0.342 0.000 1.305 111 I CB 1.021 38.754 38.000 -0.444 0.000 1.430 111 I HN -0.143 nan 8.210 nan 0.000 0.546 112 H N 0.162 119.193 119.070 -0.064 0.000 2.006 112 H HA 0.133 4.690 4.556 0.001 0.000 0.189 112 H C 0.594 176.012 175.328 0.150 0.000 0.887 112 H CA -0.255 55.879 56.048 0.143 0.000 0.958 112 H CB 0.088 29.907 29.762 0.096 0.000 1.163 112 H HN 0.650 nan 8.280 nan 0.000 0.364 113 N N 2.004 120.801 118.700 0.162 0.000 2.294 113 N HA -0.102 4.638 4.740 0.001 0.000 0.248 113 N C 1.350 176.974 175.510 0.189 0.000 1.242 113 N CA 0.356 53.489 53.050 0.139 0.000 0.848 113 N CB 1.088 39.615 38.487 0.066 0.000 1.084 113 N HN 0.046 nan 8.380 nan 0.000 0.457 114 V N 3.186 123.228 119.914 0.214 0.000 2.282 114 V HA -0.275 3.846 4.120 0.001 0.000 0.249 114 V C 2.494 178.689 176.094 0.168 0.000 1.057 114 V CA 1.619 64.058 62.300 0.233 0.000 1.032 114 V CB -0.621 31.306 31.823 0.173 0.000 0.645 114 V HN 0.670 nan 8.190 nan 0.000 0.447 115 Q N -0.080 119.779 119.800 0.099 0.000 2.077 115 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 115 Q C 2.094 178.122 176.000 0.047 0.000 0.989 115 Q CA 2.006 57.848 55.803 0.064 0.000 0.853 115 Q CB -0.733 28.029 28.738 0.040 0.000 0.907 115 Q HN 0.651 nan 8.270 nan 0.000 0.418 116 D N -0.315 120.083 120.400 -0.002 0.000 2.104 116 D HA -0.151 4.490 4.640 0.001 0.000 0.194 116 D C 1.884 178.148 176.300 -0.060 0.000 0.994 116 D CA 1.083 55.032 54.000 -0.085 0.000 0.830 116 D CB -0.260 40.418 40.800 -0.203 0.000 0.959 116 D HN 0.374 nan 8.370 nan 0.000 0.452 117 H N -0.424 118.716 119.070 0.116 0.000 2.389 117 H HA -0.022 4.535 4.556 0.001 0.000 0.299 117 H C 2.156 177.585 175.328 0.168 0.000 1.081 117 H CA 0.518 56.687 56.048 0.202 0.000 1.345 117 H CB -0.228 29.657 29.762 0.204 0.000 1.393 117 H HN 0.107 nan 8.280 nan 0.000 0.520 118 L N 1.252 122.607 121.223 0.220 0.000 2.017 118 L HA -0.164 4.176 4.340 0.001 0.000 0.208 118 L C 2.422 179.364 176.870 0.119 0.000 1.073 118 L CA 1.621 56.541 54.840 0.134 0.000 0.745 118 L CB -0.499 41.610 42.059 0.083 0.000 0.894 118 L HN 0.104 nan 8.230 nan 0.000 0.432 119 K N -0.871 119.586 120.400 0.096 0.000 2.026 119 K HA -0.167 4.154 4.320 0.001 0.000 0.208 119 K C 2.027 178.685 176.600 0.097 0.000 1.048 119 K CA 1.236 57.567 56.287 0.074 0.000 0.929 119 K CB -0.163 32.359 32.500 0.037 0.000 0.713 119 K HN 0.238 nan 8.250 nan 0.000 0.439 120 E N 1.025 121.293 120.200 0.112 0.000 2.077 120 E HA -0.168 4.182 4.350 0.001 0.000 0.193 120 E C 2.174 178.953 176.600 0.299 0.000 0.989 120 E CA 1.064 57.546 56.400 0.137 0.000 0.800 120 E CB -0.234 29.472 29.700 0.011 0.000 0.746 120 E HN 0.294 nan 8.360 nan 0.000 0.452 121 L N 0.547 121.986 121.223 0.359 0.000 1.994 121 L HA -0.170 4.170 4.340 0.001 0.000 0.208 121 L C 2.647 179.686 176.870 0.281 0.000 1.071 121 L CA 1.166 56.213 54.840 0.345 0.000 0.745 121 L CB -0.697 41.487 42.059 0.208 0.000 0.892 121 L HN 0.065 nan 8.230 nan 0.000 0.431 122 A N 0.246 123.161 122.820 0.158 0.000 1.915 122 A HA -0.326 3.995 4.320 0.001 0.000 0.220 122 A C 1.908 179.587 177.584 0.158 0.000 1.198 122 A CA 2.502 54.614 52.037 0.125 0.000 0.647 122 A CB -0.777 18.277 19.000 0.090 0.000 0.825 122 A HN 0.433 nan 8.150 nan 0.000 0.456 123 D N -0.648 119.838 120.400 0.143 0.000 2.078 123 D HA -0.143 4.498 4.640 0.001 0.000 0.193 123 D C 2.275 178.650 176.300 0.124 0.000 0.990 123 D CA 1.466 55.534 54.000 0.113 0.000 0.827 123 D CB -0.412 40.440 40.800 0.087 0.000 0.975 123 D HN 0.473 nan 8.370 nan 0.000 0.451 124 R N -0.073 120.525 120.500 0.164 0.000 2.096 124 R HA -0.143 4.198 4.340 0.001 0.000 0.235 124 R C 2.371 178.704 176.300 0.054 0.000 1.127 124 R CA 0.759 56.925 56.100 0.111 0.000 0.968 124 R CB -0.973 29.413 30.300 0.143 0.000 0.861 124 R HN 0.346 nan 8.270 nan 0.000 0.440 125 Y N 1.571 121.872 120.300 0.002 0.000 2.181 125 Y HA -0.147 4.404 4.550 0.001 0.000 0.288 125 Y C 2.761 178.630 175.900 -0.052 0.000 1.146 125 Y CA 1.315 59.388 58.100 -0.045 0.000 1.164 125 Y CB -0.626 37.822 38.460 -0.020 0.000 0.982 125 Y HN 0.129 nan 8.280 nan 0.000 0.515 126 A N -0.001 122.901 122.820 0.138 0.000 1.892 126 A HA -0.226 4.094 4.320 0.001 0.000 0.218 126 A C 2.142 179.737 177.584 0.019 0.000 1.188 126 A CA 2.091 54.169 52.037 0.068 0.000 0.631 126 A CB -1.085 17.957 19.000 0.071 0.000 0.822 126 A HN 0.366 nan 8.150 nan 0.000 0.447 127 I N -0.325 120.252 120.570 0.012 0.000 2.127 127 I HA -0.231 3.940 4.170 0.001 0.000 0.241 127 I C 2.484 178.576 176.117 -0.041 0.000 1.075 127 I CA 1.465 62.759 61.300 -0.009 0.000 1.334 127 I CB -0.572 37.424 38.000 -0.006 0.000 1.040 127 I HN 0.157 nan 8.210 nan 0.000 0.405 128 V N 0.526 120.382 119.914 -0.097 0.000 2.307 128 V HA -0.268 3.852 4.120 0.001 0.000 0.245 128 V C 2.635 178.650 176.094 -0.132 0.000 1.045 128 V CA 1.766 63.970 62.300 -0.160 0.000 1.024 128 V CB -1.436 30.163 31.823 -0.374 0.000 0.651 128 V HN 0.502 nan 8.190 nan 0.000 0.449 129 A N 0.837 123.583 122.820 -0.122 0.000 1.865 129 A HA -0.254 4.067 4.320 0.001 0.000 0.217 129 A C 2.096 179.649 177.584 -0.051 0.000 1.191 129 A CA 2.247 54.231 52.037 -0.089 0.000 0.623 129 A CB -0.752 18.219 19.000 -0.048 0.000 0.826 129 A HN 0.596 nan 8.150 nan 0.000 0.444 130 N N 0.184 118.865 118.700 -0.030 0.000 2.120 130 N HA -0.152 4.588 4.740 0.001 0.000 0.188 130 N C 1.533 177.033 175.510 -0.016 0.000 1.024 130 N CA 1.558 54.597 53.050 -0.019 0.000 0.852 130 N CB -0.540 37.941 38.487 -0.009 0.000 1.003 130 N HN 0.610 nan 8.380 nan 0.000 0.424 131 D N 0.993 121.386 120.400 -0.012 0.000 2.078 131 D HA -0.104 4.537 4.640 0.001 0.000 0.193 131 D C 1.942 178.248 176.300 0.009 0.000 0.990 131 D CA 0.640 54.640 54.000 -0.000 0.000 0.827 131 D CB -0.406 40.398 40.800 0.006 0.000 0.975 131 D HN 0.002 nan 8.370 nan 0.000 0.451 132 V N 0.659 120.588 119.914 0.025 0.000 2.490 132 V HA -0.200 3.921 4.120 0.001 0.000 0.250 132 V C 2.674 178.767 176.094 -0.001 0.000 1.061 132 V CA 2.340 64.666 62.300 0.044 0.000 1.064 132 V CB -0.496 31.405 31.823 0.130 0.000 0.670 132 V HN 0.191 nan 8.190 nan 0.000 0.461 133 R N -0.258 120.231 120.500 -0.018 0.000 2.105 133 R HA -0.184 4.156 4.340 0.001 0.000 0.239 133 R C 2.345 178.629 176.300 -0.026 0.000 1.135 133 R CA 2.005 58.086 56.100 -0.032 0.000 0.967 133 R CB -0.190 30.087 30.300 -0.038 0.000 0.861 133 R HN 0.519 nan 8.270 nan 0.000 0.442 134 K N -0.402 119.988 120.400 -0.018 0.000 2.031 134 K HA 0.020 4.341 4.320 0.001 0.000 0.205 134 K C 2.093 178.684 176.600 -0.015 0.000 1.049 134 K CA 1.032 57.310 56.287 -0.016 0.000 0.939 134 K CB -0.118 32.375 32.500 -0.011 0.000 0.717 134 K HN 0.191 nan 8.250 nan 0.000 0.438 135 A N 1.767 124.580 122.820 -0.012 0.000 1.997 135 A HA -0.214 4.107 4.320 0.001 0.000 0.221 135 A C 2.069 179.639 177.584 -0.023 0.000 1.172 135 A CA 1.465 53.493 52.037 -0.015 0.000 0.645 135 A CB -0.868 18.126 19.000 -0.011 0.000 0.813 135 A HN 0.229 nan 8.150 nan 0.000 0.454 136 I N -0.541 120.013 120.570 -0.027 0.000 2.194 136 I HA -0.266 3.904 4.170 0.001 0.000 0.246 136 I C 2.691 178.791 176.117 -0.027 0.000 1.093 136 I CA 1.311 62.592 61.300 -0.032 0.000 1.355 136 I CB -0.741 37.237 38.000 -0.036 0.000 1.046 136 I HN 0.409 nan 8.210 nan 0.000 0.413 137 G N 1.167 109.953 108.800 -0.023 0.000 2.404 137 G HA2 -0.239 3.721 3.960 0.001 0.000 0.215 137 G HA3 -0.239 3.721 3.960 0.001 0.000 0.215 137 G C 1.374 176.263 174.900 -0.018 0.000 1.174 137 G CA 0.750 45.837 45.100 -0.020 0.000 0.780 137 G HN 0.640 nan 8.290 nan 0.000 0.537 138 E N 0.610 120.800 120.200 -0.017 0.000 2.526 138 E HA 0.349 4.700 4.350 0.001 0.000 0.198 138 E C 0.895 177.484 176.600 -0.017 0.000 1.091 138 E CA 0.161 56.552 56.400 -0.015 0.000 0.880 138 E CB 0.001 29.694 29.700 -0.013 0.000 0.873 138 E HN 0.273 nan 8.360 nan 0.000 0.527 139 A N 1.460 124.268 122.820 -0.021 0.000 2.279 139 A HA 0.257 4.577 4.320 0.001 0.000 0.306 139 A C 0.369 177.940 177.584 -0.022 0.000 1.300 139 A CA -0.694 51.329 52.037 -0.024 0.000 0.925 139 A CB 0.786 19.768 19.000 -0.029 0.000 1.152 139 A HN -0.011 nan 8.150 nan 0.000 0.544 140 K N 1.074 121.462 120.400 -0.020 0.000 2.186 140 K HA -0.000 4.320 4.320 0.001 0.000 0.202 140 K C 0.350 176.939 176.600 -0.019 0.000 1.052 140 K CA 0.811 57.087 56.287 -0.018 0.000 0.965 140 K CB 0.028 32.519 32.500 -0.015 0.000 0.746 140 K HN 0.784 nan 8.250 nan 0.000 0.457 141 D N 1.096 121.483 120.400 -0.022 0.000 2.358 141 D HA -0.029 4.612 4.640 0.001 0.000 0.258 141 D C 0.306 176.592 176.300 -0.024 0.000 1.223 141 D CA 0.145 54.132 54.000 -0.023 0.000 0.886 141 D CB 0.589 41.373 40.800 -0.026 0.000 1.120 141 D HN 0.004 nan 8.370 nan 0.000 0.482 142 D N 3.373 123.760 120.400 -0.022 0.000 2.126 142 D HA -0.203 4.437 4.640 0.001 0.000 0.190 142 D C 1.042 177.327 176.300 -0.024 0.000 1.001 142 D CA 1.219 55.206 54.000 -0.022 0.000 0.841 142 D CB 0.093 40.882 40.800 -0.019 0.000 0.949 142 D HN 0.564 nan 8.370 nan 0.000 0.446 143 D N 0.129 120.514 120.400 -0.025 0.000 2.106 143 D HA -0.118 4.522 4.640 0.001 0.000 0.191 143 D C 2.095 178.376 176.300 -0.031 0.000 0.997 143 D CA 1.388 55.372 54.000 -0.026 0.000 0.834 143 D CB -0.709 40.075 40.800 -0.027 0.000 0.956 143 D HN 0.172 nan 8.370 nan 0.000 0.448 144 T N 0.557 115.090 114.554 -0.034 0.000 2.833 144 T HA -0.112 4.239 4.350 0.001 0.000 0.269 144 T C 1.949 176.623 174.700 -0.043 0.000 1.054 144 T CA 1.388 63.463 62.100 -0.041 0.000 1.135 144 T CB -0.260 68.583 68.868 -0.041 0.000 0.869 144 T HN 0.220 nan 8.240 nan 0.000 0.466 145 A N 1.524 124.322 122.820 -0.036 0.000 1.898 145 A HA -0.131 4.190 4.320 0.001 0.000 0.216 145 A C 2.079 179.641 177.584 -0.038 0.000 1.181 145 A CA 2.018 54.033 52.037 -0.036 0.000 0.620 145 A CB -0.842 18.140 19.000 -0.030 0.000 0.819 145 A HN 0.536 nan 8.150 nan 0.000 0.442 146 D N -0.215 120.166 120.400 -0.032 0.000 2.097 146 D HA -0.142 4.499 4.640 0.001 0.000 0.195 146 D C 1.756 178.038 176.300 -0.029 0.000 0.989 146 D CA 1.493 55.477 54.000 -0.028 0.000 0.827 146 D CB -0.205 40.581 40.800 -0.022 0.000 0.966 146 D HN 0.471 nan 8.370 nan 0.000 0.456 147 I N 0.131 120.682 120.570 -0.032 0.000 2.151 147 I HA -0.287 3.884 4.170 0.001 0.000 0.243 147 I C 2.283 178.367 176.117 -0.056 0.000 1.080 147 I CA 0.897 62.178 61.300 -0.032 0.000 1.339 147 I CB -0.296 37.676 38.000 -0.047 0.000 1.039 147 I HN 0.191 nan 8.210 nan 0.000 0.409 148 L N -0.188 120.991 121.223 -0.074 0.000 2.093 148 L HA -0.171 4.170 4.340 0.001 0.000 0.208 148 L C 2.591 179.408 176.870 -0.088 0.000 1.085 148 L CA 1.355 56.140 54.840 -0.092 0.000 0.755 148 L CB -0.942 41.074 42.059 -0.072 0.000 0.904 148 L HN 0.254 nan 8.230 nan 0.000 0.435 149 T N 0.032 114.545 114.554 -0.068 0.000 2.746 149 T HA -0.162 4.189 4.350 0.001 0.000 0.267 149 T C 2.071 176.719 174.700 -0.086 0.000 1.039 149 T CA 1.316 63.375 62.100 -0.068 0.000 1.142 149 T CB -0.237 68.601 68.868 -0.049 0.000 0.866 149 T HN 0.441 nan 8.240 nan 0.000 0.444 150 A N 1.521 124.302 122.820 -0.065 0.000 1.902 150 A HA 0.156 4.477 4.320 0.001 0.000 0.217 150 A C 2.656 180.123 177.584 -0.195 0.000 1.181 150 A CA 1.847 53.861 52.037 -0.039 0.000 0.623 150 A CB -1.137 17.903 19.000 0.067 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 A N -0.867 121.741 122.820 -0.353 0.000 1.898 151 A HA -0.089 4.232 4.320 0.001 0.000 0.216 151 A C 2.497 179.841 177.584 -0.401 0.000 1.181 151 A CA 2.172 53.758 52.037 -0.751 0.000 0.620 151 A CB -1.005 17.744 19.000 -0.418 0.000 0.819 151 A HN 0.591 nan 8.150 nan 0.000 0.442 152 S N -0.689 114.884 115.700 -0.213 0.000 2.356 152 S HA -0.237 4.234 4.470 0.001 0.000 0.223 152 S C 2.191 176.663 174.600 -0.214 0.000 1.032 152 S CA 1.767 59.870 58.200 -0.162 0.000 1.005 152 S CB -0.371 62.768 63.200 -0.102 0.000 0.867 152 S HN 0.560 nan 8.310 nan 0.000 0.449 153 R N 0.693 121.075 120.500 -0.196 0.000 2.119 153 R HA -0.127 4.214 4.340 0.001 0.000 0.246 153 R C 1.819 177.951 176.300 -0.279 0.000 1.146 153 R CA 2.225 58.215 56.100 -0.183 0.000 0.962 153 R CB -0.410 29.817 30.300 -0.123 0.000 0.863 153 R HN 0.411 nan 8.270 nan 0.000 0.442 154 D N -0.525 119.633 120.400 -0.403 0.000 2.103 154 D HA -0.105 4.536 4.640 0.001 0.000 0.199 154 D C 1.795 177.374 176.300 -1.202 0.000 0.978 154 D CA 0.672 54.216 54.000 -0.760 0.000 0.829 154 D CB -0.102 40.326 40.800 -0.621 0.000 0.981 154 D HN 0.101 nan 8.370 nan 0.000 0.464 155 L N 1.281 122.047 121.223 -0.761 0.000 2.043 155 L HA -0.194 4.147 4.340 0.001 0.000 0.212 155 L C 1.714 178.394 176.870 -0.317 0.000 1.075 155 L CA 1.741 56.275 54.840 -0.510 0.000 0.752 155 L CB -0.976 40.900 42.059 -0.304 0.000 0.891 155 L HN 0.036 nan 8.230 nan 0.000 0.432 156 D N -0.536 119.709 120.400 -0.259 0.000 2.117 156 D HA -0.205 4.436 4.640 0.001 0.000 0.197 156 D C 2.184 178.440 176.300 -0.073 0.000 0.987 156 D CA 1.056 54.979 54.000 -0.128 0.000 0.829 156 D CB 0.011 40.741 40.800 -0.118 0.000 0.961 156 D HN 0.275 nan 8.370 nan 0.000 0.460 157 K N -0.029 120.263 120.400 -0.180 0.000 2.057 157 K HA -0.106 4.215 4.320 0.001 0.000 0.207 157 K C 2.204 178.758 176.600 -0.076 0.000 1.049 157 K CA 0.859 57.105 56.287 -0.067 0.000 0.931 157 K CB -0.240 32.149 32.500 -0.186 0.000 0.714 157 K HN 0.169 nan 8.250 nan 0.000 0.440 158 F N 0.704 120.404 119.950 -0.417 0.000 2.075 158 F HA -0.256 4.272 4.527 0.001 0.000 0.297 158 F C 2.386 177.933 175.800 -0.422 0.000 1.113 158 F CA 0.048 57.568 58.000 -0.800 0.000 1.218 158 F CB -0.358 38.007 39.000 -1.058 0.000 0.984 158 F HN 0.105 nan 8.300 nan 0.000 0.472 159 L N 0.573 121.801 121.223 0.009 0.000 1.990 159 L HA -0.269 4.072 4.340 0.001 0.000 0.213 159 L C 2.175 179.139 176.870 0.156 0.000 1.072 159 L CA 1.922 56.800 54.840 0.062 0.000 0.755 159 L CB -1.274 40.848 42.059 0.105 0.000 0.889 159 L HN 0.380 nan 8.230 nan 0.000 0.432 160 W N -0.333 120.979 121.300 0.021 0.000 2.318 160 W HA -0.286 4.374 4.660 0.001 0.000 0.313 160 W C 2.260 178.938 176.519 0.265 0.000 1.221 160 W CA 1.736 59.141 57.345 0.099 0.000 1.266 160 W CB -0.880 28.615 29.460 0.058 0.000 1.150 160 W HN 0.197 nan 8.180 nan 0.000 0.496 161 F N 0.540 120.351 119.950 -0.232 0.000 2.134 161 F HA -0.165 4.362 4.527 0.001 0.000 0.299 161 F C 2.423 178.129 175.800 -0.157 0.000 1.097 161 F CA 1.397 59.187 58.000 -0.351 0.000 1.264 161 F CB -1.368 37.596 39.000 -0.060 0.000 1.001 161 F HN -0.121 nan 8.300 nan 0.000 0.479 162 I N -0.223 120.425 120.570 0.131 0.000 2.099 162 I HA -0.313 3.857 4.170 0.001 0.000 0.239 162 I C 2.329 178.462 176.117 0.026 0.000 1.066 162 I CA 1.572 62.898 61.300 0.043 0.000 1.324 162 I CB -0.654 37.313 38.000 -0.056 0.000 1.037 162 I HN 0.144 nan 8.210 nan 0.000 0.401 163 E N 0.754 120.989 120.200 0.059 0.000 2.049 163 E HA -0.209 4.141 4.350 0.001 0.000 0.198 163 E C 2.244 178.877 176.600 0.055 0.000 1.007 163 E CA 1.774 58.221 56.400 0.078 0.000 0.809 163 E CB -0.143 29.640 29.700 0.138 0.000 0.749 163 E HN 0.357 nan 8.360 nan 0.000 0.450 164 S N 0.918 116.633 115.700 0.026 0.000 2.465 164 S HA -0.093 4.378 4.470 0.001 0.000 0.241 164 S C 1.364 175.928 174.600 -0.060 0.000 1.000 164 S CA 0.577 58.767 58.200 -0.018 0.000 0.964 164 S CB -0.139 62.967 63.200 -0.157 0.000 0.763 164 S HN 0.251 nan 8.310 nan 0.000 0.512 165 N N 0.614 119.274 118.700 -0.067 0.000 2.373 165 N HA 0.192 4.933 4.740 0.001 0.000 0.181 165 N C 0.100 175.599 175.510 -0.019 0.000 1.082 165 N CA 0.190 53.200 53.050 -0.067 0.000 0.885 165 N CB 0.235 38.669 38.487 -0.089 0.000 0.977 165 N HN 0.394 nan 8.380 nan 0.000 0.462 166 I N 3.062 123.635 120.570 0.005 0.000 2.436 166 I HA -0.021 4.150 4.170 0.001 0.000 0.289 166 I C 0.999 177.129 176.117 0.021 0.000 1.083 166 I CA -0.181 61.132 61.300 0.022 0.000 1.372 166 I CB 0.445 38.466 38.000 0.035 0.000 1.408 166 I HN 0.100 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440