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 3ogy_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 2.224 123.434 121.223 -0.021 0.000 3.133 2 L HA -0.239 4.101 4.340 0.000 0.000 0.532 2 L C 1.234 178.089 176.870 -0.024 0.000 1.002 2 L CA 0.889 55.713 54.840 -0.026 0.000 1.276 2 L CB -0.938 41.100 42.059 -0.035 0.000 1.195 2 L HN 0.728 nan 8.230 nan 0.000 0.594 3 T N -1.598 112.943 114.554 -0.023 0.000 2.781 3 T HA -0.043 4.307 4.350 0.000 0.000 0.252 3 T C 0.567 175.255 174.700 -0.019 0.000 1.039 3 T CA 0.979 63.067 62.100 -0.020 0.000 1.147 3 T CB 0.108 68.964 68.868 -0.020 0.000 0.865 3 T HN 0.624 nan 8.240 nan 0.000 0.423 4 D N 2.607 122.995 120.400 -0.020 0.000 2.464 4 D HA 0.401 5.041 4.640 0.000 0.000 0.243 4 D C -2.099 174.191 176.300 -0.016 0.000 1.104 4 D CA -2.748 51.244 54.000 -0.014 0.000 0.883 4 D CB 1.637 42.429 40.800 -0.012 0.000 1.050 4 D HN -0.057 nan 8.370 nan 0.000 0.524 5 P HA -0.153 nan 4.420 nan 0.000 0.217 5 P C 1.175 178.456 177.300 -0.033 0.000 1.148 5 P CA 0.701 63.784 63.100 -0.029 0.000 0.828 5 P CB 0.295 31.982 31.700 -0.023 0.000 0.783 6 I N 0.380 120.948 120.570 -0.004 0.000 2.072 6 I HA -0.200 3.970 4.170 0.000 0.000 0.235 6 I C 2.451 178.538 176.117 -0.050 0.000 1.058 6 I CA 1.765 63.054 61.300 -0.018 0.000 1.320 6 I CB -1.776 36.248 38.000 0.040 0.000 1.047 6 I HN -0.146 nan 8.210 nan 0.000 0.397 7 A N -0.183 122.613 122.820 -0.039 0.000 2.148 7 A HA -0.331 3.989 4.320 0.000 0.000 0.222 7 A C 1.907 179.451 177.584 -0.067 0.000 1.161 7 A CA 2.354 54.356 52.037 -0.058 0.000 0.662 7 A CB -1.121 17.851 19.000 -0.047 0.000 0.799 7 A HN 0.597 nan 8.150 nan 0.000 0.466 8 D N -0.963 119.402 120.400 -0.060 0.000 2.092 8 D HA -0.190 4.450 4.640 0.000 0.000 0.203 8 D C 1.978 178.231 176.300 -0.078 0.000 0.978 8 D CA 1.694 55.656 54.000 -0.064 0.000 0.861 8 D CB -0.318 40.446 40.800 -0.059 0.000 1.005 8 D HN 0.368 nan 8.370 nan 0.000 0.450 9 M N 0.141 119.688 119.600 -0.087 0.000 2.609 9 M HA -0.266 4.214 4.480 0.000 0.000 0.261 9 M C 1.967 178.200 176.300 -0.111 0.000 1.061 9 M CA 1.896 57.134 55.300 -0.104 0.000 1.068 9 M CB -0.545 31.982 32.600 -0.121 0.000 1.258 9 M HN 0.183 nan 8.290 nan 0.000 0.471 10 L N -0.131 121.019 121.223 -0.121 0.000 2.123 10 L HA -0.288 4.052 4.340 0.000 0.000 0.217 10 L C 2.332 179.119 176.870 -0.137 0.000 1.081 10 L CA 2.539 57.295 54.840 -0.140 0.000 0.772 10 L CB -2.005 39.972 42.059 -0.137 0.000 0.890 10 L HN 0.587 nan 8.230 nan 0.000 0.437 11 T N -1.522 112.964 114.554 -0.113 0.000 2.852 11 T HA -0.043 4.307 4.350 0.000 0.000 0.256 11 T C 1.985 176.631 174.700 -0.091 0.000 1.038 11 T CA 0.322 62.359 62.100 -0.105 0.000 1.141 11 T CB 0.019 68.835 68.868 -0.086 0.000 0.869 11 T HN 0.261 nan 8.240 nan 0.000 0.439 12 R N 0.687 121.140 120.500 -0.079 0.000 2.136 12 R HA -0.138 4.202 4.340 0.000 0.000 0.242 12 R C 2.353 178.612 176.300 -0.069 0.000 1.131 12 R CA 1.695 57.756 56.100 -0.064 0.000 0.937 12 R CB -1.035 29.230 30.300 -0.059 0.000 0.863 12 R HN 0.367 nan 8.270 nan 0.000 0.435 13 I N 0.344 120.862 120.570 -0.086 0.000 2.074 13 I HA -0.398 3.772 4.170 0.000 0.000 0.238 13 I C 2.905 178.964 176.117 -0.097 0.000 1.037 13 I CA 1.725 62.970 61.300 -0.092 0.000 1.301 13 I CB -0.402 37.525 38.000 -0.122 0.000 1.016 13 I HN 0.223 nan 8.210 nan 0.000 0.400 14 R N 0.607 121.033 120.500 -0.123 0.000 2.113 14 R HA -0.250 4.090 4.340 0.000 0.000 0.244 14 R C 2.189 178.426 176.300 -0.105 0.000 1.142 14 R CA 2.233 58.252 56.100 -0.134 0.000 0.953 14 R CB -0.331 29.877 30.300 -0.155 0.000 0.860 14 R HN 0.437 nan 8.270 nan 0.000 0.438 15 N N 0.027 118.674 118.700 -0.088 0.000 2.188 15 N HA -0.121 4.619 4.740 0.000 0.000 0.184 15 N C 1.602 177.074 175.510 -0.063 0.000 1.018 15 N CA 1.340 54.346 53.050 -0.074 0.000 0.858 15 N CB -0.282 38.169 38.487 -0.060 0.000 0.989 15 N HN 0.317 nan 8.380 nan 0.000 0.426 16 A N 0.614 123.409 122.820 -0.042 0.000 1.908 16 A HA -0.170 4.150 4.320 0.000 0.000 0.218 16 A C 2.416 180.009 177.584 0.015 0.000 1.181 16 A CA 2.434 54.467 52.037 -0.007 0.000 0.627 16 A CB -1.142 17.868 19.000 0.017 0.000 0.818 16 A HN 0.522 nan 8.150 nan 0.000 0.445 17 T N -3.140 111.426 114.554 0.021 0.000 2.904 17 T HA -0.095 4.255 4.350 0.000 0.000 0.267 17 T C 1.905 176.468 174.700 -0.227 0.000 1.059 17 T CA 1.290 63.464 62.100 0.123 0.000 1.137 17 T CB -0.298 68.600 68.868 0.049 0.000 0.879 17 T HN 0.257 nan 8.240 nan 0.000 0.467 18 R N 1.206 121.558 120.500 -0.247 0.000 2.211 18 R HA 0.004 4.344 4.340 0.000 0.000 0.240 18 R C 2.320 178.306 176.300 -0.524 0.000 1.144 18 R CA 1.299 57.190 56.100 -0.349 0.000 0.992 18 R CB -0.792 29.401 30.300 -0.178 0.000 0.869 18 R HN 0.656 nan 8.270 nan 0.000 0.462 19 V N -4.877 114.786 119.914 -0.418 0.000 3.605 19 V HA 0.276 4.396 4.120 0.000 0.000 0.284 19 V C -0.769 175.211 176.094 -0.191 0.000 1.386 19 V CA -0.722 61.413 62.300 -0.275 0.000 1.053 19 V CB -0.552 31.213 31.823 -0.095 0.000 0.857 19 V HN 0.290 nan 8.190 nan 0.000 0.436 20 Y N -0.436 119.822 120.300 -0.069 0.000 2.724 20 Y HA -0.067 4.483 4.550 0.000 0.000 0.048 20 Y C -0.046 175.683 175.900 -0.284 0.000 1.916 20 Y CA 1.069 58.913 58.100 -0.427 0.000 1.248 20 Y CB -1.345 36.761 38.460 -0.589 0.000 1.906 20 Y HN 0.622 nan 8.280 nan 0.000 0.287 21 K N 1.981 122.406 120.400 0.042 0.000 2.501 21 K HA 0.468 4.788 4.320 0.000 0.000 0.252 21 K C 0.778 177.489 176.600 0.186 0.000 0.934 21 K CA -0.619 55.724 56.287 0.092 0.000 0.797 21 K CB 1.893 34.439 32.500 0.077 0.000 1.270 21 K HN 0.394 nan 8.250 nan 0.000 0.431 22 E N 1.308 121.589 120.200 0.134 0.000 2.103 22 E HA -0.233 4.117 4.350 0.000 0.000 0.229 22 E C 0.025 176.745 176.600 0.200 0.000 1.061 22 E CA 2.455 58.965 56.400 0.183 0.000 0.916 22 E CB 0.055 29.841 29.700 0.143 0.000 0.806 22 E HN 0.602 nan 8.360 nan 0.000 0.489 23 S N -3.309 112.438 115.700 0.079 0.000 2.705 23 S HA 0.751 5.221 4.470 0.000 0.000 0.280 23 S C -0.799 173.768 174.600 -0.056 0.000 1.174 23 S CA -0.449 57.710 58.200 -0.068 0.000 0.823 23 S CB 2.172 65.136 63.200 -0.395 0.000 1.162 23 S HN 0.114 nan 8.310 nan 0.000 0.487 24 T N 0.860 115.355 114.554 -0.098 0.000 2.802 24 T HA 0.566 4.916 4.350 0.000 0.000 0.311 24 T C -2.328 172.343 174.700 -0.048 0.000 1.405 24 T CA -0.742 61.328 62.100 -0.050 0.000 1.016 24 T CB 1.575 70.429 68.868 -0.023 0.000 1.352 24 T HN 0.643 nan 8.240 nan 0.000 0.498 25 D N 1.594 122.007 120.400 0.021 0.000 2.432 25 D HA 0.381 5.021 4.640 0.000 0.000 0.265 25 D C -0.091 176.295 176.300 0.144 0.000 1.160 25 D CA -0.377 53.687 54.000 0.106 0.000 0.911 25 D CB 1.108 42.017 40.800 0.180 0.000 1.052 25 D HN 0.368 nan 8.370 nan 0.000 0.508 26 V N 2.640 122.554 119.914 0.001 0.000 2.617 26 V HA 0.146 4.266 4.120 0.000 0.000 0.304 26 V C -2.226 173.723 176.094 -0.242 0.000 1.040 26 V CA -1.186 61.053 62.300 -0.102 0.000 1.149 26 V CB 0.675 32.423 31.823 -0.125 0.000 0.914 26 V HN 0.290 nan 8.190 nan 0.000 0.487 27 P HA 0.114 nan 4.420 nan 0.000 0.264 27 P C -0.447 176.620 177.300 -0.388 0.000 1.183 27 P CA 0.502 63.014 63.100 -0.980 0.000 0.763 27 P CB 0.365 31.558 31.700 -0.844 0.000 0.807 28 A N 3.026 125.702 122.820 -0.240 0.000 2.386 28 A HA 0.535 4.855 4.320 0.000 0.000 0.248 28 A C 0.325 177.867 177.584 -0.070 0.000 1.082 28 A CA 0.424 52.407 52.037 -0.089 0.000 0.789 28 A CB -0.091 18.912 19.000 0.005 0.000 1.025 28 A HN 0.566 nan 8.150 nan 0.000 0.490 29 S N 0.861 116.536 115.700 -0.041 0.000 2.556 29 S HA 0.334 4.804 4.470 0.000 0.000 0.280 29 S C 0.502 175.117 174.600 0.023 0.000 1.141 29 S CA -0.317 57.884 58.200 0.001 0.000 0.883 29 S CB 1.037 64.246 63.200 0.016 0.000 1.103 29 S HN 0.883 nan 8.310 nan 0.000 0.453 30 R N 0.873 121.406 120.500 0.054 0.000 2.154 30 R HA -0.145 4.195 4.340 0.000 0.000 0.248 30 R C 1.387 177.753 176.300 0.110 0.000 1.155 30 R CA 2.202 58.346 56.100 0.073 0.000 0.979 30 R CB -0.404 29.944 30.300 0.079 0.000 0.869 30 R HN 0.711 nan 8.270 nan 0.000 0.452 31 F N 0.805 120.731 119.950 -0.040 0.000 2.317 31 F HA 0.073 4.600 4.527 0.000 0.000 0.293 31 F C 1.733 177.489 175.800 -0.073 0.000 1.085 31 F CA 1.056 59.029 58.000 -0.045 0.000 1.390 31 F CB 0.081 39.058 39.000 -0.038 0.000 1.077 31 F HN -0.152 nan 8.300 nan 0.000 0.517 32 K N 0.314 120.646 120.400 -0.113 0.000 2.097 32 K HA -0.156 4.164 4.320 0.000 0.000 0.206 32 K C 1.933 178.348 176.600 -0.309 0.000 1.049 32 K CA 1.590 57.734 56.287 -0.238 0.000 0.933 32 K CB -0.206 32.203 32.500 -0.151 0.000 0.717 32 K HN 0.340 nan 8.250 nan 0.000 0.442 33 E N 0.871 120.929 120.200 -0.236 0.000 2.002 33 E HA -0.220 4.130 4.350 0.000 0.000 0.205 33 E C 1.926 178.356 176.600 -0.282 0.000 1.020 33 E CA 1.112 57.334 56.400 -0.296 0.000 0.856 33 E CB -0.052 29.603 29.700 -0.075 0.000 0.788 33 E HN 0.187 nan 8.360 nan 0.000 0.477 34 E N 0.450 120.555 120.200 -0.159 0.000 2.217 34 E HA -0.269 4.081 4.350 0.000 0.000 0.219 34 E C 2.128 178.590 176.600 -0.231 0.000 1.070 34 E CA 1.410 57.726 56.400 -0.139 0.000 0.889 34 E CB -0.522 29.126 29.700 -0.087 0.000 0.768 34 E HN 0.389 nan 8.360 nan 0.000 0.465 35 I N 0.416 120.744 120.570 -0.402 0.000 2.142 35 I HA -0.278 3.892 4.170 0.000 0.000 0.240 35 I C 2.660 178.626 176.117 -0.253 0.000 1.078 35 I CA 0.852 61.930 61.300 -0.370 0.000 1.343 35 I CB -0.408 37.300 38.000 -0.485 0.000 1.046 35 I HN 0.064 nan 8.210 nan 0.000 0.405 36 L N 0.500 121.532 121.223 -0.319 0.000 2.043 36 L HA -0.233 4.107 4.340 0.000 0.000 0.212 36 L C 2.605 179.395 176.870 -0.133 0.000 1.075 36 L CA 1.275 55.928 54.840 -0.312 0.000 0.752 36 L CB -0.606 41.048 42.059 -0.676 0.000 0.891 36 L HN 0.248 nan 8.230 nan 0.000 0.432 37 R N 0.260 120.700 120.500 -0.100 0.000 2.421 37 R HA -0.109 4.231 4.340 0.000 0.000 0.208 37 R C 1.353 177.704 176.300 0.085 0.000 1.103 37 R CA 0.817 56.998 56.100 0.135 0.000 1.065 37 R CB -0.002 30.373 30.300 0.124 0.000 0.839 37 R HN 0.479 nan 8.270 nan 0.000 0.480 38 I N -1.536 119.056 120.570 0.037 0.000 4.706 38 I HA -0.106 4.064 4.170 0.000 0.000 0.321 38 I C 1.356 177.535 176.117 0.102 0.000 1.249 38 I CA -0.237 61.096 61.300 0.054 0.000 1.321 38 I CB 0.157 38.165 38.000 0.014 0.000 1.342 38 I HN 0.017 nan 8.210 nan 0.000 0.463 39 L N 1.259 122.525 121.223 0.072 0.000 2.079 39 L HA -0.195 4.145 4.340 0.000 0.000 0.210 39 L C 2.716 179.722 176.870 0.226 0.000 1.081 39 L CA 2.506 57.441 54.840 0.160 0.000 0.752 39 L CB -1.586 40.501 42.059 0.048 0.000 0.896 39 L HN 0.276 nan 8.230 nan 0.000 0.433 40 A N -0.494 122.426 122.820 0.165 0.000 1.878 40 A HA -0.148 4.172 4.320 0.000 0.000 0.213 40 A C 2.433 180.083 177.584 0.110 0.000 1.192 40 A CA 0.804 52.933 52.037 0.152 0.000 0.619 40 A CB -0.495 18.622 19.000 0.196 0.000 0.837 40 A HN 0.298 nan 8.150 nan 0.000 0.446 41 R N -0.196 120.370 120.500 0.109 0.000 2.249 41 R HA -0.119 4.221 4.340 0.000 0.000 0.230 41 R C 0.525 176.867 176.300 0.069 0.000 1.121 41 R CA 1.518 57.665 56.100 0.078 0.000 0.997 41 R CB -0.057 30.289 30.300 0.076 0.000 0.867 41 R HN 0.435 nan 8.270 nan 0.000 0.465 42 E N -0.951 119.310 120.200 0.102 0.000 2.498 42 E HA 0.095 4.445 4.350 0.000 0.000 0.203 42 E C 0.498 177.066 176.600 -0.054 0.000 1.013 42 E CA 0.599 57.051 56.400 0.087 0.000 0.927 42 E CB 1.108 30.948 29.700 0.234 0.000 1.012 42 E HN 0.539 nan 8.360 nan 0.000 0.482 43 G N 1.313 110.091 108.800 -0.037 0.000 2.171 43 G HA2 -0.270 3.690 3.960 0.000 0.000 0.238 43 G HA3 -0.270 3.690 3.960 0.000 0.000 0.238 43 G C 0.379 175.120 174.900 -0.264 0.000 1.039 43 G CA 0.176 45.192 45.100 -0.139 0.000 0.759 43 G HN 0.251 nan 8.290 nan 0.000 0.501 44 F N -0.006 119.945 119.950 0.002 0.000 2.678 44 F HA 0.417 4.944 4.527 0.000 0.000 0.291 44 F C 1.697 177.463 175.800 -0.057 0.000 1.123 44 F CA 0.645 58.626 58.000 -0.032 0.000 1.395 44 F CB 0.263 39.243 39.000 -0.032 0.000 1.121 44 F HN 0.366 nan 8.300 nan 0.000 0.592 45 I N -2.696 117.962 120.570 0.147 0.000 3.067 45 I HA 0.363 4.533 4.170 0.000 0.000 0.312 45 I C 0.783 176.956 176.117 0.094 0.000 1.073 45 I CA -1.037 60.324 61.300 0.100 0.000 1.016 45 I CB 1.642 39.722 38.000 0.133 0.000 1.227 45 I HN -0.290 nan 8.210 nan 0.000 0.456 46 K N 1.228 121.698 120.400 0.118 0.000 2.217 46 K HA 0.286 4.606 4.320 0.000 0.000 0.202 46 K C 0.749 177.418 176.600 0.115 0.000 1.051 46 K CA 0.845 57.190 56.287 0.097 0.000 0.952 46 K CB -0.026 32.531 32.500 0.095 0.000 0.736 46 K HN 0.981 nan 8.250 nan 0.000 0.453 47 G N 0.103 109.030 108.800 0.212 0.000 2.278 47 G HA2 0.038 3.998 3.960 0.000 0.000 0.265 47 G HA3 0.038 3.998 3.960 0.000 0.000 0.265 47 G C -1.972 173.191 174.900 0.439 0.000 1.329 47 G CA -0.540 44.713 45.100 0.254 0.000 1.017 47 G HN 0.216 nan 8.290 nan 0.000 0.472 48 Y N -0.966 119.472 120.300 0.230 0.000 2.573 48 Y HA 0.744 5.294 4.550 0.000 0.000 0.328 48 Y C -0.787 175.235 175.900 0.204 0.000 1.170 48 Y CA -0.513 57.722 58.100 0.225 0.000 1.078 48 Y CB 0.806 39.312 38.460 0.077 0.000 1.341 48 Y HN 1.100 nan 8.280 nan 0.000 0.459 49 E N 2.239 122.602 120.200 0.272 0.000 2.339 49 E HA 0.714 5.064 4.350 0.000 0.000 0.262 49 E C -1.311 175.417 176.600 0.214 0.000 0.934 49 E CA -1.570 54.918 56.400 0.146 0.000 0.802 49 E CB 2.126 31.916 29.700 0.149 0.000 1.275 49 E HN 0.723 nan 8.360 nan 0.000 0.427 50 R N 0.390 120.984 120.500 0.157 0.000 2.410 50 R HA 0.480 4.820 4.340 0.000 0.000 0.288 50 R C 0.157 176.523 176.300 0.110 0.000 1.051 50 R CA -0.430 55.757 56.100 0.145 0.000 1.021 50 R CB 1.227 31.598 30.300 0.119 0.000 1.032 50 R HN 0.545 nan 8.270 nan 0.000 0.481 51 V N -2.583 117.395 119.914 0.107 0.000 3.703 51 V HA 0.619 4.739 4.120 0.000 0.000 0.306 51 V C -0.862 175.268 176.094 0.060 0.000 1.407 51 V CA -0.776 61.568 62.300 0.073 0.000 0.974 51 V CB 2.193 34.048 31.823 0.054 0.000 1.188 51 V HN 0.649 nan 8.190 nan 0.000 0.477 52 D N -1.065 119.342 120.400 0.012 0.000 2.706 52 D HA 0.566 5.206 4.640 0.000 0.000 0.225 52 D C -1.865 174.376 176.300 -0.099 0.000 1.241 52 D CA -0.063 53.927 54.000 -0.016 0.000 0.784 52 D CB 2.965 43.769 40.800 0.006 0.000 1.521 52 D HN 0.512 nan 8.370 nan 0.000 0.461 53 V N 2.319 122.137 119.914 -0.160 0.000 2.564 53 V HA 0.224 4.344 4.120 0.000 0.000 0.259 53 V C -0.591 175.429 176.094 -0.123 0.000 0.936 53 V CA -0.597 61.587 62.300 -0.192 0.000 0.867 53 V CB 0.818 32.426 31.823 -0.358 0.000 1.076 53 V HN 0.688 nan 8.190 nan 0.000 0.476 54 D N 2.803 123.166 120.400 -0.063 0.000 2.813 54 D HA -0.141 4.499 4.640 0.000 0.000 0.241 54 D C 1.233 177.529 176.300 -0.007 0.000 1.071 54 D CA 1.084 55.066 54.000 -0.031 0.000 0.747 54 D CB -1.026 39.756 40.800 -0.031 0.000 1.077 54 D HN 1.209 nan 8.370 nan 0.000 0.436 55 G N 0.319 109.120 108.800 0.001 0.000 2.189 55 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 55 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 55 G C 0.240 175.168 174.900 0.046 0.000 0.975 55 G CA 0.978 46.090 45.100 0.021 0.000 0.644 55 G HN 0.451 nan 8.290 nan 0.000 0.537 56 K N 1.628 122.057 120.400 0.049 0.000 2.264 56 K HA 0.423 4.743 4.320 0.000 0.000 0.277 56 K C -2.566 174.160 176.600 0.211 0.000 1.067 56 K CA -1.788 54.583 56.287 0.139 0.000 0.900 56 K CB 2.131 34.733 32.500 0.169 0.000 1.124 56 K HN 0.068 nan 8.250 nan 0.000 0.469 57 P HA 0.056 nan 4.420 nan 0.000 0.266 57 P C -1.080 176.423 177.300 0.337 0.000 1.586 57 P CA -0.111 63.124 63.100 0.226 0.000 1.088 57 P CB 0.188 31.961 31.700 0.123 0.000 1.584 58 Y N 1.978 122.283 120.300 0.009 0.000 2.564 58 Y HA 0.448 4.998 4.550 0.000 0.000 0.347 58 Y C 1.081 176.987 175.900 0.010 0.000 1.284 58 Y CA -1.373 56.727 58.100 -0.000 0.000 1.449 58 Y CB 0.556 39.008 38.460 -0.012 0.000 1.606 58 Y HN 0.109 nan 8.280 nan 0.000 0.594 59 L N 2.315 123.633 121.223 0.159 0.000 2.388 59 L HA 0.402 4.742 4.340 0.000 0.000 0.267 59 L C -0.441 176.465 176.870 0.059 0.000 0.995 59 L CA -0.808 54.092 54.840 0.101 0.000 0.864 59 L CB 1.094 43.157 42.059 0.007 0.000 1.216 59 L HN 0.374 nan 8.230 nan 0.000 0.430 60 R N 2.517 123.041 120.500 0.040 0.000 2.446 60 R HA 0.218 4.558 4.340 0.000 0.000 0.314 60 R C -0.676 175.465 176.300 -0.264 0.000 1.003 60 R CA -0.078 55.930 56.100 -0.154 0.000 1.018 60 R CB 0.899 31.097 30.300 -0.170 0.000 0.945 60 R HN 0.259 nan 8.270 nan 0.000 0.419 61 V N 6.350 126.071 119.914 -0.321 0.000 2.376 61 V HA 0.228 4.348 4.120 0.000 0.000 0.287 61 V C -0.711 175.239 176.094 -0.240 0.000 1.015 61 V CA -0.862 61.334 62.300 -0.172 0.000 0.834 61 V CB 0.993 32.781 31.823 -0.059 0.000 1.001 61 V HN 0.528 nan 8.190 nan 0.000 0.428 62 Y N 4.978 125.339 120.300 0.102 0.000 2.404 62 Y HA 0.455 5.005 4.550 0.000 0.000 0.344 62 Y C 0.378 176.318 175.900 0.067 0.000 0.995 62 Y CA -0.910 57.243 58.100 0.089 0.000 1.201 62 Y CB 0.569 39.076 38.460 0.079 0.000 1.151 62 Y HN 0.330 nan 8.280 nan 0.000 0.517 63 L N 3.334 124.665 121.223 0.179 0.000 2.475 63 L HA 0.381 4.721 4.340 0.000 0.000 0.253 63 L C 0.061 176.904 176.870 -0.044 0.000 1.198 63 L CA -0.632 54.206 54.840 -0.004 0.000 0.814 63 L CB 0.782 42.798 42.059 -0.072 0.000 1.134 63 L HN 0.619 nan 8.230 nan 0.000 0.478 64 K N 0.371 120.577 120.400 -0.323 0.000 2.397 64 K HA 0.548 4.868 4.320 0.000 0.000 0.253 64 K C -1.599 174.735 176.600 -0.442 0.000 0.932 64 K CA -0.448 55.723 56.287 -0.193 0.000 0.795 64 K CB 1.601 34.058 32.500 -0.072 0.000 1.159 64 K HN 0.329 nan 8.250 nan 0.000 0.424 65 Y N 0.052 120.390 120.300 0.064 0.000 2.790 65 Y HA 0.538 5.088 4.550 0.000 0.000 0.323 65 Y C 0.894 176.805 175.900 0.018 0.000 1.230 65 Y CA -0.853 57.283 58.100 0.061 0.000 1.121 65 Y CB 0.846 39.366 38.460 0.100 0.000 1.328 65 Y HN 0.673 nan 8.280 nan 0.000 0.514 66 G N 0.110 109.021 108.800 0.185 0.000 2.509 66 G HA2 0.528 4.488 3.960 0.000 0.000 0.269 66 G HA3 0.528 4.488 3.960 0.000 0.000 0.269 66 G C -2.547 172.382 174.900 0.049 0.000 1.416 66 G CA -1.272 43.883 45.100 0.092 0.000 1.052 66 G HN 0.410 nan 8.290 nan 0.000 0.542 67 P HA 0.310 nan 4.420 nan 0.000 0.284 67 P C -0.093 177.192 177.300 -0.024 0.000 1.258 67 P CA -0.692 62.409 63.100 0.002 0.000 0.824 67 P CB 1.621 33.327 31.700 0.009 0.000 1.038 68 R N 1.435 121.909 120.500 -0.042 0.000 2.971 68 R HA 0.100 4.440 4.340 0.000 0.000 0.278 68 R C 0.143 176.423 176.300 -0.033 0.000 1.022 68 R CA 0.453 56.518 56.100 -0.059 0.000 1.187 68 R CB 0.331 30.599 30.300 -0.054 0.000 1.126 68 R HN 0.521 nan 8.270 nan 0.000 0.510 69 R N 0.345 120.825 120.500 -0.033 0.000 2.698 69 R HA 0.214 4.554 4.340 0.000 0.000 0.275 69 R C -0.926 175.368 176.300 -0.010 0.000 1.001 69 R CA -0.964 55.128 56.100 -0.013 0.000 0.896 69 R CB 1.870 32.167 30.300 -0.004 0.000 1.218 69 R HN 0.518 nan 8.270 nan 0.000 0.462 70 Q N 0.491 120.290 119.800 -0.002 0.000 2.249 70 Q HA 0.516 4.856 4.340 0.000 0.000 0.226 70 Q C 0.716 176.718 176.000 0.003 0.000 0.983 70 Q CA 0.143 55.946 55.803 -0.001 0.000 0.930 70 Q CB 1.266 30.005 28.738 0.001 0.000 1.193 70 Q HN 0.842 nan 8.270 nan 0.000 0.508 71 G N 0.698 109.500 108.800 0.004 0.000 2.741 71 G HA2 -0.165 3.795 3.960 0.000 0.000 0.222 71 G HA3 -0.165 3.795 3.960 0.000 0.000 0.222 71 G C -2.610 172.294 174.900 0.007 0.000 1.364 71 G CA -0.864 44.240 45.100 0.007 0.000 0.866 71 G HN 0.495 nan 8.290 nan 0.000 0.555 72 P HA 0.460 nan 4.420 nan 0.000 0.274 72 P C -0.012 177.298 177.300 0.016 0.000 1.237 72 P CA 0.784 63.892 63.100 0.012 0.000 0.793 72 P CB 0.621 32.330 31.700 0.014 0.000 0.977 73 D N 0.999 121.410 120.400 0.017 0.000 2.812 73 D HA -0.110 4.530 4.640 0.000 0.000 0.237 73 D C -1.348 174.960 176.300 0.013 0.000 1.162 73 D CA 0.133 54.147 54.000 0.024 0.000 0.740 73 D CB -0.666 40.158 40.800 0.040 0.000 1.000 73 D HN 0.267 nan 8.370 nan 0.000 0.416 74 P HA -0.123 nan 4.420 nan 0.000 0.244 74 P C -0.008 177.257 177.300 -0.058 0.000 1.211 74 P CA 0.384 63.470 63.100 -0.023 0.000 0.760 74 P CB -0.002 31.681 31.700 -0.028 0.000 0.961 75 R N 1.938 122.403 120.500 -0.059 0.000 2.570 75 R HA 0.134 4.474 4.340 0.000 0.000 0.277 75 R C -1.879 174.308 176.300 -0.189 0.000 1.039 75 R CA -1.415 54.584 56.100 -0.169 0.000 1.065 75 R CB -0.737 29.542 30.300 -0.035 0.000 0.964 75 R HN 0.206 nan 8.270 nan 0.000 0.428 76 P HA -0.055 nan 4.420 nan 0.000 0.269 76 P C -0.425 176.870 177.300 -0.008 0.000 1.215 76 P CA -0.081 62.907 63.100 -0.187 0.000 0.780 76 P CB 0.583 32.133 31.700 -0.250 0.000 0.898 77 E N 1.154 121.408 120.200 0.089 0.000 2.409 77 E HA 0.000 4.350 4.350 0.000 0.000 0.257 77 E C -0.200 176.528 176.600 0.212 0.000 1.150 77 E CA -0.266 56.248 56.400 0.190 0.000 0.942 77 E CB 0.382 30.200 29.700 0.198 0.000 0.979 77 E HN 0.280 nan 8.360 nan 0.000 0.447 78 Q N 1.718 121.616 119.800 0.163 0.000 2.230 78 Q HA 0.156 4.496 4.340 0.000 0.000 0.253 78 Q C 0.595 176.391 176.000 -0.341 0.000 0.919 78 Q CA -0.355 55.438 55.803 -0.017 0.000 0.908 78 Q CB 2.016 30.712 28.738 -0.070 0.000 1.245 78 Q HN 0.543 nan 8.270 nan 0.000 0.437 79 V N 1.909 121.700 119.914 -0.205 0.000 2.591 79 V HA -0.042 4.078 4.120 0.000 0.000 0.249 79 V C 0.977 177.024 176.094 -0.077 0.000 1.053 79 V CA 1.279 63.485 62.300 -0.157 0.000 1.068 79 V CB 0.190 31.945 31.823 -0.113 0.000 0.689 79 V HN 0.594 nan 8.190 nan 0.000 0.462 80 I N -0.025 120.460 120.570 -0.143 0.000 2.460 80 I HA 0.263 4.433 4.170 0.000 0.000 0.277 80 I C 0.880 176.876 176.117 -0.201 0.000 1.057 80 I CA -0.273 60.983 61.300 -0.073 0.000 1.179 80 I CB 1.049 38.993 38.000 -0.094 0.000 1.329 80 I HN 0.308 nan 8.210 nan 0.000 0.478 81 H N 2.486 121.571 119.070 0.025 0.000 2.343 81 H HA -0.015 4.541 4.556 0.000 0.000 0.303 81 H C 0.514 175.696 175.328 -0.243 0.000 1.068 81 H CA 1.045 57.070 56.048 -0.038 0.000 1.359 81 H CB 0.022 29.831 29.762 0.078 0.000 1.402 81 H HN 0.562 nan 8.280 nan 0.000 0.515 82 H N -0.548 118.206 119.070 -0.528 0.000 2.679 82 H HA 0.507 5.063 4.556 0.000 0.000 0.360 82 H C -1.435 173.466 175.328 -0.711 0.000 1.105 82 H CA -1.089 54.445 56.048 -0.857 0.000 1.196 82 H CB 1.442 30.032 29.762 -1.954 0.000 1.636 82 H HN 0.210 nan 8.280 nan 0.000 0.531 83 I N 5.617 125.651 120.570 -0.894 0.000 2.608 83 I HA 0.299 4.469 4.170 0.000 0.000 0.280 83 I C -1.936 173.847 176.117 -0.555 0.000 1.186 83 I CA -0.344 60.598 61.300 -0.597 0.000 1.081 83 I CB 0.462 38.218 38.000 -0.405 0.000 1.272 83 I HN 0.708 nan 8.210 nan 0.000 0.460 84 R N 7.064 127.278 120.500 -0.476 0.000 2.532 84 R HA 0.487 4.827 4.340 0.000 0.000 0.297 84 R C -0.809 175.413 176.300 -0.130 0.000 0.984 84 R CA -0.751 55.174 56.100 -0.292 0.000 0.884 84 R CB 2.067 32.197 30.300 -0.284 0.000 1.182 84 R HN 0.686 nan 8.270 nan 0.000 0.442 85 R N 4.225 124.663 120.500 -0.104 0.000 2.643 85 R HA 0.138 4.478 4.340 0.000 0.000 0.270 85 R C 0.155 176.439 176.300 -0.026 0.000 1.061 85 R CA -0.112 55.953 56.100 -0.059 0.000 1.107 85 R CB 0.509 30.776 30.300 -0.054 0.000 0.999 85 R HN 0.450 nan 8.270 nan 0.000 0.460 86 I N 0.689 121.254 120.570 -0.008 0.000 4.512 86 I HA 0.052 4.222 4.170 0.000 0.000 0.215 86 I C 0.768 176.875 176.117 -0.015 0.000 1.360 86 I CA -0.336 60.963 61.300 -0.001 0.000 1.370 86 I CB -0.666 37.345 38.000 0.018 0.000 1.496 86 I HN 0.742 nan 8.210 nan 0.000 0.536 87 S N 2.052 117.735 115.700 -0.029 0.000 3.449 87 S HA -0.189 4.281 4.470 0.000 0.000 0.195 87 S C 0.367 174.936 174.600 -0.053 0.000 0.539 87 S CA 0.433 58.592 58.200 -0.068 0.000 1.393 87 S CB -1.123 62.050 63.200 -0.044 0.000 1.019 87 S HN 0.415 nan 8.310 nan 0.000 0.333 88 K N 3.588 123.954 120.400 -0.058 0.000 2.118 88 K HA 0.235 4.555 4.320 0.000 0.000 0.240 88 K C -1.365 175.207 176.600 -0.047 0.000 1.035 88 K CA -1.558 54.704 56.287 -0.042 0.000 0.899 88 K CB 0.017 32.494 32.500 -0.039 0.000 1.085 88 K HN 0.245 nan 8.250 nan 0.000 0.498 89 P HA -0.070 nan 4.420 nan 0.000 0.222 89 P C 0.875 178.154 177.300 -0.034 0.000 1.153 89 P CA 1.099 64.181 63.100 -0.029 0.000 0.798 89 P CB 0.108 31.795 31.700 -0.022 0.000 0.796 90 G N -0.605 108.174 108.800 -0.036 0.000 3.233 90 G HA2 0.015 3.975 3.960 0.000 0.000 0.227 90 G HA3 0.015 3.975 3.960 0.000 0.000 0.227 90 G C 0.665 175.537 174.900 -0.046 0.000 1.175 90 G CA -0.179 44.900 45.100 -0.035 0.000 0.781 90 G HN 0.177 nan 8.290 nan 0.000 0.542 91 R N 0.474 120.935 120.500 -0.064 0.000 2.648 91 R HA 0.002 4.342 4.340 0.000 0.000 0.214 91 R C -0.784 175.432 176.300 -0.140 0.000 1.269 91 R CA -0.588 55.459 56.100 -0.088 0.000 0.808 91 R CB -0.115 30.144 30.300 -0.069 0.000 1.444 91 R HN 0.105 nan 8.270 nan 0.000 0.350 92 R N 0.981 121.363 120.500 -0.198 0.000 2.640 92 R HA 0.157 4.497 4.340 0.000 0.000 0.270 92 R C 0.031 176.042 176.300 -0.482 0.000 1.024 92 R CA -0.188 55.695 56.100 -0.361 0.000 1.085 92 R CB 0.493 30.493 30.300 -0.501 0.000 0.963 92 R HN 0.143 nan 8.270 nan 0.000 0.426 93 V N 4.410 124.046 119.914 -0.463 0.000 2.448 93 V HA 0.343 4.463 4.120 0.000 0.000 0.295 93 V C -0.934 174.958 176.094 -0.337 0.000 1.025 93 V CA -0.566 61.535 62.300 -0.331 0.000 0.859 93 V CB 1.038 32.787 31.823 -0.123 0.000 0.988 93 V HN 0.519 nan 8.190 nan 0.000 0.431 94 Y N 3.818 124.124 120.300 0.009 0.000 2.650 94 Y HA 0.843 5.393 4.550 0.000 0.000 0.331 94 Y C 0.086 175.993 175.900 0.012 0.000 1.082 94 Y CA -1.432 56.674 58.100 0.010 0.000 1.171 94 Y CB 2.087 40.550 38.460 0.005 0.000 1.326 94 Y HN 0.424 nan 8.280 nan 0.000 0.513 95 V N -1.248 118.787 119.914 0.202 0.000 2.817 95 V HA 0.832 4.952 4.120 0.000 0.000 0.303 95 V C -0.074 176.065 176.094 0.075 0.000 1.151 95 V CA -1.135 61.230 62.300 0.108 0.000 0.929 95 V CB 1.043 32.916 31.823 0.083 0.000 1.030 95 V HN 0.976 nan 8.190 nan 0.000 0.427 96 G N 0.838 109.671 108.800 0.055 0.000 2.684 96 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 96 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 96 G C 0.830 175.749 174.900 0.033 0.000 1.219 96 G CA 0.223 45.344 45.100 0.035 0.000 0.901 96 G HN 1.349 nan 8.290 nan 0.000 0.548 97 V N -0.087 119.842 119.914 0.024 0.000 2.548 97 V HA -0.046 4.074 4.120 0.000 0.000 0.249 97 V C 2.512 178.620 176.094 0.023 0.000 1.055 97 V CA 2.054 64.368 62.300 0.024 0.000 1.065 97 V CB -0.479 31.355 31.823 0.019 0.000 0.681 97 V HN 0.756 nan 8.190 nan 0.000 0.462 98 K N -0.123 120.289 120.400 0.020 0.000 2.365 98 K HA -0.073 4.247 4.320 0.000 0.000 0.199 98 K C 1.655 178.267 176.600 0.021 0.000 1.045 98 K CA 1.357 57.655 56.287 0.018 0.000 0.962 98 K CB -0.073 32.436 32.500 0.015 0.000 0.759 98 K HN 0.587 nan 8.250 nan 0.000 0.469 99 E N 0.924 121.140 120.200 0.026 0.000 2.489 99 E HA 0.054 4.404 4.350 0.000 0.000 0.193 99 E C 0.110 176.729 176.600 0.032 0.000 1.057 99 E CA -0.043 56.375 56.400 0.029 0.000 0.866 99 E CB 0.096 29.818 29.700 0.036 0.000 0.916 99 E HN 0.285 nan 8.360 nan 0.000 0.500 100 I N 3.330 123.919 120.570 0.033 0.000 2.598 100 I HA 0.051 4.221 4.170 0.000 0.000 0.284 100 I C -2.031 174.105 176.117 0.032 0.000 1.140 100 I CA -1.889 59.433 61.300 0.037 0.000 1.420 100 I CB -0.017 38.005 38.000 0.037 0.000 1.387 100 I HN -0.254 nan 8.210 nan 0.000 0.553 101 P HA 0.102 nan 4.420 nan 0.000 0.268 101 P C -0.896 176.422 177.300 0.029 0.000 1.208 101 P CA -0.208 62.912 63.100 0.033 0.000 0.777 101 P CB 0.453 32.180 31.700 0.045 0.000 0.875 102 R N 1.137 121.647 120.500 0.016 0.000 2.860 102 R HA 0.280 4.620 4.340 0.000 0.000 0.282 102 R C -0.804 175.491 176.300 -0.008 0.000 1.408 102 R CA -0.532 55.572 56.100 0.007 0.000 1.636 102 R CB -0.272 30.026 30.300 -0.003 0.000 1.187 102 R HN 0.157 nan 8.270 nan 0.000 0.611 103 V N 1.827 121.748 119.914 0.012 0.000 2.681 103 V HA -0.140 3.980 4.120 0.000 0.000 0.306 103 V C 1.361 177.399 176.094 -0.094 0.000 1.077 103 V CA 0.094 62.392 62.300 -0.003 0.000 1.224 103 V CB 0.054 31.927 31.823 0.082 0.000 0.879 103 V HN 0.754 nan 8.190 nan 0.000 0.494 104 R N 2.680 123.047 120.500 -0.223 0.000 3.701 104 R HA -0.223 4.117 4.340 0.000 0.000 0.276 104 R C 0.654 176.813 176.300 -0.234 0.000 1.150 104 R CA 1.056 56.923 56.100 -0.388 0.000 0.763 104 R CB -1.429 28.474 30.300 -0.663 0.000 1.147 104 R HN 0.818 nan 8.270 nan 0.000 0.489 105 R N -2.041 118.374 120.500 -0.141 0.000 3.152 105 R HA -0.194 4.146 4.340 0.000 0.000 0.252 105 R C 1.124 177.383 176.300 -0.069 0.000 0.930 105 R CA 1.518 57.562 56.100 -0.093 0.000 0.642 105 R CB -2.024 28.215 30.300 -0.101 0.000 1.205 105 R HN 1.060 nan 8.270 nan 0.000 0.452 106 G N -0.313 108.462 108.800 -0.041 0.000 2.412 106 G HA2 -0.395 3.565 3.960 0.000 0.000 0.252 106 G HA3 -0.395 3.565 3.960 0.000 0.000 0.252 106 G C 0.955 175.857 174.900 0.004 0.000 1.038 106 G CA 0.423 45.517 45.100 -0.011 0.000 0.628 106 G HN 0.412 nan 8.290 nan 0.000 0.531 107 L N 1.239 122.445 121.223 -0.029 0.000 2.633 107 L HA 0.332 4.672 4.340 0.000 0.000 0.235 107 L C 1.571 178.495 176.870 0.091 0.000 1.163 107 L CA 0.755 55.596 54.840 0.000 0.000 0.859 107 L CB -0.768 41.251 42.059 -0.067 0.000 0.973 107 L HN 0.534 nan 8.230 nan 0.000 0.451 108 G N -0.345 108.511 108.800 0.093 0.000 2.680 108 G HA2 0.606 4.566 3.960 0.000 0.000 0.290 108 G HA3 0.606 4.566 3.960 0.000 0.000 0.290 108 G C -1.598 173.431 174.900 0.215 0.000 1.355 108 G CA -0.410 44.831 45.100 0.233 0.000 0.903 108 G HN -0.086 nan 8.290 nan 0.000 0.474 109 I N -0.131 120.596 120.570 0.263 0.000 2.569 109 I HA 0.701 4.871 4.170 0.000 0.000 0.296 109 I C -0.358 175.837 176.117 0.130 0.000 1.028 109 I CA -1.371 60.038 61.300 0.180 0.000 1.082 109 I CB 2.129 40.253 38.000 0.206 0.000 1.264 109 I HN 0.593 nan 8.210 nan 0.000 0.429 110 A N 8.661 131.538 122.820 0.096 0.000 2.786 110 A HA 0.518 4.838 4.320 0.000 0.000 0.346 110 A C -0.196 177.420 177.584 0.054 0.000 1.265 110 A CA -0.549 51.534 52.037 0.076 0.000 0.858 110 A CB -0.312 18.734 19.000 0.077 0.000 1.118 110 A HN 0.678 nan 8.150 nan 0.000 0.482 111 I N 1.545 122.133 120.570 0.029 0.000 2.932 111 I HA 0.189 4.359 4.170 0.000 0.000 0.295 111 I C -0.060 176.080 176.117 0.038 0.000 1.227 111 I CA 0.636 61.946 61.300 0.016 0.000 1.429 111 I CB 0.349 38.329 38.000 -0.034 0.000 1.339 111 I HN 0.624 nan 8.210 nan 0.000 0.589 112 L N 2.466 123.721 121.223 0.055 0.000 2.666 112 L HA 0.463 4.803 4.340 0.000 0.000 0.259 112 L C -0.574 176.364 176.870 0.113 0.000 0.919 112 L CA -0.543 54.351 54.840 0.089 0.000 0.927 112 L CB 1.441 43.550 42.059 0.083 0.000 1.423 112 L HN 0.424 nan 8.230 nan 0.000 0.426 113 S N 0.905 116.704 115.700 0.165 0.000 2.592 113 S HA 0.849 5.319 4.470 0.000 0.000 0.271 113 S C 0.024 174.677 174.600 0.089 0.000 1.326 113 S CA 0.688 58.991 58.200 0.173 0.000 1.024 113 S CB 0.657 63.987 63.200 0.217 0.000 0.921 113 S HN 1.355 nan 8.310 nan 0.000 0.527 114 T N -0.337 114.254 114.554 0.062 0.000 2.739 114 T HA 0.367 4.717 4.350 0.000 0.000 0.303 114 T C 1.039 175.742 174.700 0.005 0.000 1.389 114 T CA 0.028 62.139 62.100 0.018 0.000 1.001 114 T CB 0.529 69.412 68.868 0.024 0.000 1.436 114 T HN 0.630 nan 8.240 nan 0.000 0.500 115 S N 0.146 115.837 115.700 -0.015 0.000 2.423 115 S HA 0.048 4.518 4.470 0.000 0.000 0.231 115 S C 0.879 175.478 174.600 -0.001 0.000 1.014 115 S CA 0.553 58.742 58.200 -0.018 0.000 0.965 115 S CB -0.612 62.571 63.200 -0.028 0.000 0.785 115 S HN 0.722 nan 8.310 nan 0.000 0.495 116 K N 2.218 122.623 120.400 0.008 0.000 2.805 116 K HA 0.501 4.821 4.320 0.000 0.000 0.227 116 K C 0.394 177.012 176.600 0.029 0.000 1.207 116 K CA 0.067 56.364 56.287 0.016 0.000 1.153 116 K CB 0.280 32.788 32.500 0.014 0.000 1.688 116 K HN 0.481 nan 8.250 nan 0.000 0.467 117 G N -0.219 108.605 108.800 0.040 0.000 2.781 117 G HA2 -0.238 3.722 3.960 0.000 0.000 0.683 117 G HA3 -0.238 3.722 3.960 0.000 0.000 0.683 117 G C -0.326 174.620 174.900 0.077 0.000 1.390 117 G CA -1.074 44.062 45.100 0.060 0.000 0.850 117 G HN 0.129 nan 8.290 nan 0.000 0.557 118 V N 2.648 122.618 119.914 0.095 0.000 2.149 118 V HA 0.257 4.377 4.120 0.000 0.000 0.245 118 V C 1.638 177.765 176.094 0.055 0.000 1.349 118 V CA 0.114 62.470 62.300 0.094 0.000 1.289 118 V CB -1.079 30.785 31.823 0.068 0.000 1.401 118 V HN 0.581 nan 8.190 nan 0.000 0.501 119 L N 2.757 124.012 121.223 0.055 0.000 2.553 119 L HA 0.494 4.834 4.340 0.000 0.000 0.185 119 L C 1.041 177.938 176.870 0.045 0.000 1.137 119 L CA -0.050 54.818 54.840 0.046 0.000 0.919 119 L CB 0.073 42.158 42.059 0.043 0.000 1.560 119 L HN 0.614 nan 8.230 nan 0.000 0.515 120 T N -4.324 110.258 114.554 0.047 0.000 2.831 120 T HA 0.183 4.533 4.350 0.000 0.000 0.287 120 T C 0.456 175.187 174.700 0.053 0.000 1.070 120 T CA -0.242 61.890 62.100 0.053 0.000 1.010 120 T CB 1.472 70.377 68.868 0.063 0.000 1.264 120 T HN 0.675 nan 8.240 nan 0.000 0.532 121 D N 0.798 121.233 120.400 0.058 0.000 2.116 121 D HA -0.197 4.443 4.640 0.000 0.000 0.193 121 D C 1.789 178.116 176.300 0.044 0.000 0.998 121 D CA 1.320 55.352 54.000 0.052 0.000 0.836 121 D CB -0.269 40.565 40.800 0.057 0.000 0.951 121 D HN 0.609 nan 8.370 nan 0.000 0.449 122 R N 0.412 120.939 120.500 0.046 0.000 2.075 122 R HA 0.048 4.388 4.340 0.000 0.000 0.226 122 R C 2.601 178.922 176.300 0.035 0.000 1.114 122 R CA 1.006 57.129 56.100 0.038 0.000 0.972 122 R CB -0.091 30.233 30.300 0.039 0.000 0.869 122 R HN 0.315 nan 8.270 nan 0.000 0.437 123 E N 0.696 120.919 120.200 0.039 0.000 2.085 123 E HA -0.213 4.137 4.350 0.000 0.000 0.194 123 E C 1.999 178.618 176.600 0.032 0.000 0.994 123 E CA 1.342 57.763 56.400 0.035 0.000 0.801 123 E CB -0.116 29.607 29.700 0.039 0.000 0.743 123 E HN 0.361 nan 8.360 nan 0.000 0.453 124 A N 1.435 124.276 122.820 0.035 0.000 1.872 124 A HA -0.156 4.164 4.320 0.000 0.000 0.214 124 A C 2.119 179.719 177.584 0.027 0.000 1.187 124 A CA 1.297 53.354 52.037 0.032 0.000 0.614 124 A CB -0.404 18.618 19.000 0.037 0.000 0.826 124 A HN 0.052 nan 8.150 nan 0.000 0.442 125 R N -0.263 120.253 120.500 0.028 0.000 2.083 125 R HA -0.174 4.166 4.340 0.000 0.000 0.237 125 R C 2.313 178.625 176.300 0.020 0.000 1.137 125 R CA 2.048 58.161 56.100 0.023 0.000 0.951 125 R CB -0.232 30.082 30.300 0.023 0.000 0.851 125 R HN 0.544 nan 8.270 nan 0.000 0.434 126 K N -0.070 120.343 120.400 0.021 0.000 2.025 126 K HA -0.086 4.234 4.320 0.000 0.000 0.207 126 K C 1.819 178.429 176.600 0.017 0.000 1.049 126 K CA 0.867 57.165 56.287 0.018 0.000 0.933 126 K CB 0.000 32.512 32.500 0.019 0.000 0.714 126 K HN 0.150 nan 8.250 nan 0.000 0.438 127 L N 0.985 122.220 121.223 0.019 0.000 2.549 127 L HA -0.001 4.339 4.340 0.000 0.000 0.229 127 L C 0.543 177.422 176.870 0.015 0.000 1.158 127 L CA 1.633 56.484 54.840 0.017 0.000 0.842 127 L CB -1.224 40.846 42.059 0.020 0.000 0.952 127 L HN 0.595 nan 8.230 nan 0.000 0.452 128 G N 0.685 109.494 108.800 0.015 0.000 2.359 128 G HA2 -0.184 3.776 3.960 0.000 0.000 0.298 128 G HA3 -0.184 3.776 3.960 0.000 0.000 0.298 128 G C 0.047 174.954 174.900 0.012 0.000 1.030 128 G CA 0.539 45.647 45.100 0.013 0.000 1.149 128 G HN 0.447 nan 8.290 nan 0.000 0.512 129 V N -2.529 117.394 119.914 0.015 0.000 3.181 129 V HA 1.084 5.204 4.120 0.000 0.000 0.307 129 V C 0.589 176.695 176.094 0.019 0.000 1.310 129 V CA -0.147 62.161 62.300 0.013 0.000 1.067 129 V CB 1.528 33.357 31.823 0.011 0.000 1.081 129 V HN 1.635 nan 8.190 nan 0.000 0.453 130 G N -1.992 106.818 108.800 0.015 0.000 2.975 130 G HA2 1.025 4.985 3.960 0.000 0.000 0.291 130 G HA3 1.025 4.985 3.960 0.000 0.000 0.291 130 G C -0.175 174.736 174.900 0.018 0.000 1.334 130 G CA -0.165 44.950 45.100 0.025 0.000 0.843 130 G HN 2.257 nan 8.290 nan 0.000 0.548 131 G N -1.407 107.415 108.800 0.037 0.000 2.357 131 G HA2 0.307 4.267 3.960 0.000 0.000 0.289 131 G HA3 0.307 4.267 3.960 0.000 0.000 0.289 131 G C -0.911 174.074 174.900 0.142 0.000 1.302 131 G CA -0.171 44.942 45.100 0.022 0.000 0.936 131 G HN 0.776 nan 8.290 nan 0.000 0.513 132 E N 0.348 120.662 120.200 0.191 0.000 2.406 132 E HA 0.094 4.444 4.350 0.000 0.000 0.247 132 E C 0.712 177.435 176.600 0.205 0.000 1.160 132 E CA -0.315 56.309 56.400 0.374 0.000 0.950 132 E CB -0.041 29.884 29.700 0.375 0.000 0.993 132 E HN 0.498 nan 8.360 nan 0.000 0.472 133 L N 7.301 128.623 121.223 0.165 0.000 2.774 133 L HA -0.095 4.245 4.340 0.000 0.000 0.284 133 L C 0.957 177.878 176.870 0.085 0.000 1.149 133 L CA -0.452 54.449 54.840 0.102 0.000 1.069 133 L CB 0.088 42.192 42.059 0.075 0.000 1.407 133 L HN 0.785 nan 8.230 nan 0.000 0.460 134 I N 3.503 124.130 120.570 0.095 0.000 2.179 134 I HA -0.162 4.008 4.170 0.000 0.000 0.242 134 I C 1.096 177.234 176.117 0.035 0.000 1.088 134 I CA 1.115 62.467 61.300 0.087 0.000 1.357 134 I CB -1.021 37.045 38.000 0.109 0.000 1.051 134 I HN 0.820 nan 8.210 nan 0.000 0.409 135 C N -0.619 118.693 119.300 0.019 0.000 3.176 135 C HA 0.523 4.983 4.460 0.000 0.000 0.343 135 C C -0.917 174.078 174.990 0.010 0.000 1.332 135 C CA -1.176 57.839 59.018 -0.004 0.000 1.200 135 C CB 1.124 28.832 27.740 -0.053 0.000 1.440 135 C HN 0.523 nan 8.230 nan 0.000 0.458 136 E N 1.205 121.421 120.200 0.025 0.000 2.187 136 E HA 0.787 5.137 4.350 0.000 0.000 0.268 136 E C -1.149 175.476 176.600 0.042 0.000 0.896 136 E CA -0.723 55.734 56.400 0.095 0.000 0.766 136 E CB 2.027 31.852 29.700 0.208 0.000 1.142 136 E HN 0.792 nan 8.360 nan 0.000 0.408 137 V N 3.735 123.662 119.914 0.022 0.000 2.823 137 V HA 0.650 4.770 4.120 0.000 0.000 0.312 137 V C -0.478 175.652 176.094 0.060 0.000 1.072 137 V CA -0.674 61.507 62.300 -0.198 0.000 0.937 137 V CB 1.088 32.575 31.823 -0.559 0.000 1.013 137 V HN 0.922 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.302 121.300 0.004 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.529 57.345 0.307 0.000 1.226 138 W CB 0.000 29.600 29.460 0.233 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535