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 1fsi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEVKKDVYS VWALPDEESE PRFKKLMEAL RSEFTGPRFV PHVTVAVSAY DATA SEQUENCE LTADEAKKMF ESAcDGLKAY TATVDRVSTG TFFFQCVFLL LQTTPEVMEA DATA SEQUENCE GEXXXXXXXX XXXTPYMPHL SLLYAELTEE EKKNAQEKAY TLDSSLDGLS DATA SEQUENCE FRLNRLALCK TDTEDKTLET WETVAVcNLN P 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 3.517 123.718 120.200 0.002 0.000 2.191 2 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 2 E C -1.114 175.489 176.600 0.005 0.000 0.881 2 E CA -0.354 56.047 56.400 0.002 0.000 0.757 2 E CB 1.625 31.325 29.700 0.001 0.000 1.147 2 E HN 0.629 nan 8.360 nan 0.000 0.414 3 E N 3.217 123.422 120.200 0.008 0.000 2.290 3 E HA 0.055 4.405 4.350 -0.000 0.000 0.277 3 E C 0.088 176.697 176.600 0.014 0.000 1.035 3 E CA -0.149 56.259 56.400 0.013 0.000 0.873 3 E CB 2.087 31.797 29.700 0.017 0.000 1.029 3 E HN 0.297 nan 8.360 nan 0.000 0.419 4 V N 3.782 123.704 119.914 0.014 0.000 3.523 4 V HA -0.003 4.116 4.120 -0.000 0.000 0.255 4 V C 0.573 176.676 176.094 0.015 0.000 1.226 4 V CA 0.487 62.793 62.300 0.009 0.000 1.092 4 V CB 0.260 32.085 31.823 0.002 0.000 0.817 4 V HN 0.446 nan 8.190 nan 0.000 0.458 5 K N 2.119 122.535 120.400 0.027 0.000 2.276 5 K HA 0.287 4.607 4.320 -0.000 0.000 0.283 5 K C -0.614 176.032 176.600 0.077 0.000 1.044 5 K CA -0.102 56.209 56.287 0.040 0.000 0.944 5 K CB 0.444 32.967 32.500 0.037 0.000 1.012 5 K HN 0.217 nan 8.250 nan 0.000 0.472 6 K N 3.659 124.126 120.400 0.111 0.000 2.427 6 K HA 0.304 4.624 4.320 -0.000 0.000 0.252 6 K C -1.502 175.275 176.600 0.294 0.000 0.931 6 K CA -0.878 55.536 56.287 0.211 0.000 0.793 6 K CB 1.907 34.548 32.500 0.234 0.000 1.211 6 K HN 0.640 nan 8.250 nan 0.000 0.426 7 D N 0.035 120.545 120.400 0.183 0.000 2.559 7 D HA 0.304 4.944 4.640 -0.000 0.000 0.250 7 D C -1.113 174.989 176.300 -0.330 0.000 1.135 7 D CA -0.623 53.312 54.000 -0.109 0.000 0.955 7 D CB 1.905 42.483 40.800 -0.369 0.000 1.442 7 D HN -0.007 nan 8.370 nan 0.000 0.471 8 V N 1.817 121.383 119.914 -0.580 0.000 2.406 8 V HA 0.286 4.406 4.120 -0.000 0.000 0.272 8 V C -0.906 174.905 176.094 -0.473 0.000 1.043 8 V CA -0.119 61.870 62.300 -0.518 0.000 0.915 8 V CB -0.125 31.364 31.823 -0.556 0.000 0.988 8 V HN 0.423 nan 8.190 nan 0.000 0.466 9 Y N 2.080 122.206 120.300 -0.290 0.000 2.534 9 Y HA 0.660 5.210 4.550 -0.000 0.000 0.329 9 Y C 0.646 176.368 175.900 -0.297 0.000 1.154 9 Y CA -0.605 57.313 58.100 -0.302 0.000 1.192 9 Y CB 2.058 40.360 38.460 -0.263 0.000 1.275 9 Y HN 0.541 nan 8.280 nan 0.000 0.491 10 S N 0.506 116.085 115.700 -0.201 0.000 2.547 10 S HA 0.607 5.077 4.470 -0.000 0.000 0.281 10 S C -1.372 173.090 174.600 -0.230 0.000 1.118 10 S CA -0.832 57.243 58.200 -0.207 0.000 0.947 10 S CB 1.745 64.775 63.200 -0.284 0.000 1.053 10 S HN 0.301 nan 8.310 nan 0.000 0.482 11 V N 3.044 122.944 119.914 -0.023 0.000 2.435 11 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 11 V C -1.154 175.138 176.094 0.331 0.000 1.030 11 V CA -0.453 61.890 62.300 0.072 0.000 0.881 11 V CB 0.974 32.884 31.823 0.144 0.000 0.983 11 V HN 0.812 nan 8.190 nan 0.000 0.445 12 W N 2.715 124.064 121.300 0.081 0.000 2.587 12 W HA 0.756 5.416 4.660 -0.000 0.000 0.324 12 W C 0.109 176.739 176.519 0.185 0.000 1.040 12 W CA -1.524 55.906 57.345 0.140 0.000 1.222 12 W CB 1.731 31.252 29.460 0.101 0.000 1.381 12 W HN 0.604 nan 8.180 nan 0.000 0.483 13 A N 4.912 127.966 122.820 0.390 0.000 2.289 13 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 13 A C -0.640 177.092 177.584 0.247 0.000 1.208 13 A CA -0.465 51.755 52.037 0.305 0.000 0.845 13 A CB 0.318 19.506 19.000 0.313 0.000 1.125 13 A HN 0.627 nan 8.150 nan 0.000 0.517 14 L N 4.336 125.695 121.223 0.226 0.000 2.322 14 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 14 L C -2.023 174.949 176.870 0.171 0.000 1.036 14 L CA -2.183 52.778 54.840 0.201 0.000 0.807 14 L CB 1.873 44.062 42.059 0.216 0.000 1.226 14 L HN 0.516 nan 8.230 nan 0.000 0.433 15 P HA 0.074 nan 4.420 nan 0.000 0.274 15 P C -1.226 176.194 177.300 0.200 0.000 1.237 15 P CA -0.516 62.752 63.100 0.280 0.000 0.793 15 P CB 0.615 32.505 31.700 0.316 0.000 0.977 16 D N 0.374 120.891 120.400 0.195 0.000 2.352 16 D HA -0.061 4.579 4.640 -0.000 0.000 0.238 16 D C 1.063 177.418 176.300 0.091 0.000 1.286 16 D CA 0.011 54.084 54.000 0.120 0.000 0.923 16 D CB 0.090 40.953 40.800 0.104 0.000 1.146 16 D HN 0.245 nan 8.370 nan 0.000 0.471 17 E N -0.453 119.783 120.200 0.060 0.000 2.274 17 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 17 E C 1.542 178.147 176.600 0.008 0.000 0.996 17 E CA 0.740 57.162 56.400 0.037 0.000 0.840 17 E CB -0.041 29.678 29.700 0.031 0.000 0.772 17 E HN 0.531 nan 8.360 nan 0.000 0.491 18 E N -0.187 120.015 120.200 0.004 0.000 2.158 18 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 18 E C 1.992 178.538 176.600 -0.091 0.000 0.982 18 E CA 1.154 57.535 56.400 -0.031 0.000 0.823 18 E CB -0.084 29.605 29.700 -0.018 0.000 0.766 18 E HN 0.162 nan 8.360 nan 0.000 0.468 19 S N -0.030 115.615 115.700 -0.091 0.000 2.486 19 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 19 S C 1.949 176.372 174.600 -0.295 0.000 1.011 19 S CA 0.419 58.444 58.200 -0.293 0.000 0.921 19 S CB 0.108 63.174 63.200 -0.223 0.000 0.785 19 S HN 0.230 nan 8.310 nan 0.000 0.517 20 E N 2.562 122.741 120.200 -0.035 0.000 2.038 20 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 20 E C -0.822 175.760 176.600 -0.029 0.000 1.000 20 E CA 1.690 58.121 56.400 0.051 0.000 0.803 20 E CB -0.952 28.789 29.700 0.067 0.000 0.750 20 E HN 0.438 nan 8.360 nan 0.000 0.448 21 P HA -0.235 nan 4.420 nan 0.000 0.216 21 P C 1.110 178.336 177.300 -0.123 0.000 1.157 21 P CA 1.696 64.749 63.100 -0.079 0.000 0.880 21 P CB -0.176 31.477 31.700 -0.079 0.000 0.791 22 R N -0.890 119.472 120.500 -0.231 0.000 2.080 22 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 22 R C 2.283 178.436 176.300 -0.245 0.000 1.137 22 R CA 1.833 57.749 56.100 -0.307 0.000 0.943 22 R CB -0.924 29.066 30.300 -0.516 0.000 0.846 22 R HN 0.157 nan 8.270 nan 0.000 0.431 23 F N 0.647 120.487 119.950 -0.184 0.000 2.171 23 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 23 F C 2.494 178.175 175.800 -0.200 0.000 1.090 23 F CA 1.107 58.975 58.000 -0.221 0.000 1.293 23 F CB -0.052 38.784 39.000 -0.273 0.000 1.013 23 F HN 0.030 nan 8.300 nan 0.000 0.486 24 K N 0.567 120.974 120.400 0.012 0.000 2.025 24 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 24 K C 2.095 178.652 176.600 -0.072 0.000 1.049 24 K CA 1.273 57.525 56.287 -0.058 0.000 0.933 24 K CB -0.261 32.213 32.500 -0.044 0.000 0.714 24 K HN 0.136 nan 8.250 nan 0.000 0.438 25 K N 1.615 121.975 120.400 -0.066 0.000 2.020 25 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 25 K C 2.142 178.704 176.600 -0.065 0.000 1.050 25 K CA 1.283 57.532 56.287 -0.064 0.000 0.929 25 K CB -0.209 32.250 32.500 -0.068 0.000 0.714 25 K HN 0.109 nan 8.250 nan 0.000 0.443 26 L N 0.556 121.738 121.223 -0.068 0.000 2.042 26 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 26 L C 2.594 179.410 176.870 -0.090 0.000 1.076 26 L CA 1.594 56.392 54.840 -0.070 0.000 0.749 26 L CB -0.139 41.883 42.059 -0.061 0.000 0.893 26 L HN 0.419 nan 8.230 nan 0.000 0.432 27 M N -1.439 118.087 119.600 -0.123 0.000 2.319 27 M HA -0.182 4.298 4.480 -0.000 0.000 0.265 27 M C 2.019 178.233 176.300 -0.144 0.000 1.068 27 M CA 1.223 56.409 55.300 -0.190 0.000 1.118 27 M CB -0.174 32.226 32.600 -0.334 0.000 1.395 27 M HN 0.203 nan 8.290 nan 0.000 0.435 28 E N 0.303 120.442 120.200 -0.102 0.000 2.122 28 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 28 E C 1.909 178.489 176.600 -0.033 0.000 0.977 28 E CA 0.998 57.358 56.400 -0.067 0.000 0.820 28 E CB 0.214 29.881 29.700 -0.055 0.000 0.770 28 E HN 0.444 nan 8.360 nan 0.000 0.462 29 A N 0.911 123.713 122.820 -0.029 0.000 1.970 29 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 29 A C 2.222 179.831 177.584 0.042 0.000 1.170 29 A CA 0.503 52.538 52.037 -0.003 0.000 0.645 29 A CB -0.412 18.584 19.000 -0.007 0.000 0.816 29 A HN 0.194 nan 8.150 nan 0.000 0.447 30 L N -1.042 120.204 121.223 0.038 0.000 2.056 30 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 30 L C 2.726 179.707 176.870 0.184 0.000 1.078 30 L CA 1.540 56.454 54.840 0.124 0.000 0.749 30 L CB -0.370 41.678 42.059 -0.018 0.000 0.901 30 L HN 0.427 nan 8.230 nan 0.000 0.433 31 R N -0.856 119.682 120.500 0.064 0.000 2.237 31 R HA -0.129 4.211 4.340 -0.000 0.000 0.219 31 R C 2.348 178.685 176.300 0.062 0.000 1.080 31 R CA 1.245 57.382 56.100 0.061 0.000 0.995 31 R CB 0.061 30.363 30.300 0.003 0.000 0.875 31 R HN 0.168 nan 8.270 nan 0.000 0.462 32 S N 0.039 115.764 115.700 0.041 0.000 2.387 32 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 32 S C 1.727 176.306 174.600 -0.035 0.000 1.041 32 S CA 0.802 59.006 58.200 0.005 0.000 0.959 32 S CB -0.009 63.186 63.200 -0.008 0.000 0.843 32 S HN 0.522 nan 8.310 nan 0.000 0.488 33 E N -0.979 119.189 120.200 -0.053 0.000 2.106 33 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 33 E C 0.296 176.561 176.600 -0.558 0.000 0.984 33 E CA 0.851 57.089 56.400 -0.269 0.000 0.806 33 E CB -0.058 29.466 29.700 -0.294 0.000 0.750 33 E HN 0.482 nan 8.360 nan 0.000 0.458 34 F N -0.320 119.618 119.950 -0.020 0.000 2.537 34 F HA 0.342 4.869 4.527 -0.000 0.000 0.232 34 F C 1.152 176.949 175.800 -0.005 0.000 1.007 34 F CA -0.139 57.852 58.000 -0.014 0.000 1.042 34 F CB -0.009 38.976 39.000 -0.024 0.000 2.119 34 F HN -0.179 nan 8.300 nan 0.000 0.625 35 T N -1.908 112.763 114.554 0.194 0.000 2.645 35 T HA 0.716 5.066 4.350 -0.000 0.000 0.273 35 T C -0.882 173.891 174.700 0.122 0.000 0.960 35 T CA -0.192 61.975 62.100 0.110 0.000 1.051 35 T CB 1.245 70.168 68.868 0.090 0.000 1.366 35 T HN 1.241 nan 8.240 nan 0.000 0.536 36 G N 1.831 110.700 108.800 0.115 0.000 2.521 36 G HA2 0.266 4.226 3.960 -0.000 0.000 0.589 36 G HA3 0.266 4.226 3.960 -0.000 0.000 0.589 36 G C -3.312 171.676 174.900 0.147 0.000 1.501 36 G CA -0.530 44.649 45.100 0.131 0.000 0.887 36 G HN 0.669 nan 8.290 nan 0.000 0.654 37 P HA 0.371 nan 4.420 nan 0.000 0.270 37 P C -0.113 177.350 177.300 0.271 0.000 1.223 37 P CA -0.232 62.994 63.100 0.210 0.000 0.785 37 P CB 0.869 32.705 31.700 0.227 0.000 0.923 38 R N 2.228 122.860 120.500 0.219 0.000 2.368 38 R HA 0.610 4.950 4.340 -0.000 0.000 0.302 38 R C -0.834 175.668 176.300 0.338 0.000 1.002 38 R CA -0.301 55.906 56.100 0.179 0.000 0.929 38 R CB -0.037 30.315 30.300 0.087 0.000 1.073 38 R HN 0.518 nan 8.270 nan 0.000 0.464 39 F N 1.805 121.780 119.950 0.041 0.000 2.668 39 F HA 0.508 5.035 4.527 -0.000 0.000 0.309 39 F C -1.034 174.823 175.800 0.095 0.000 1.117 39 F CA -1.506 56.566 58.000 0.120 0.000 0.951 39 F CB 0.470 39.587 39.000 0.194 0.000 1.323 39 F HN 0.358 nan 8.300 nan 0.000 0.451 40 V N -0.003 120.038 119.914 0.212 0.000 2.881 40 V HA 0.621 4.741 4.120 -0.000 0.000 0.303 40 V C -2.412 173.724 176.094 0.069 0.000 1.070 40 V CA -1.780 60.570 62.300 0.083 0.000 1.074 40 V CB 0.501 32.439 31.823 0.192 0.000 1.012 40 V HN 0.782 nan 8.190 nan 0.000 0.482 41 P HA 0.265 nan 4.420 nan 0.000 0.271 41 P C -0.860 176.444 177.300 0.007 0.000 1.216 41 P CA 0.649 63.687 63.100 -0.104 0.000 0.776 41 P CB 0.270 31.858 31.700 -0.187 0.000 0.881 42 H N -0.402 118.493 119.070 -0.291 0.000 3.003 42 H HA 0.445 5.001 4.556 -0.000 0.000 0.327 42 H C -1.910 173.241 175.328 -0.295 0.000 1.353 42 H CA -1.051 54.813 56.048 -0.306 0.000 1.142 42 H CB 0.583 29.943 29.762 -0.671 0.000 1.864 42 H HN 0.081 nan 8.280 nan 0.000 0.529 43 V N 2.071 121.897 119.914 -0.148 0.000 2.380 43 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 43 V C 0.173 176.278 176.094 0.018 0.000 1.015 43 V CA -0.613 61.606 62.300 -0.135 0.000 0.834 43 V CB 1.248 33.093 31.823 0.037 0.000 1.009 43 V HN 0.878 nan 8.190 nan 0.000 0.428 44 T N 4.386 118.907 114.554 -0.054 0.000 2.799 44 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 44 T C 1.192 176.022 174.700 0.217 0.000 0.947 44 T CA 0.126 62.329 62.100 0.171 0.000 1.141 44 T CB 1.176 70.125 68.868 0.135 0.000 0.891 44 T HN 0.703 nan 8.240 nan 0.000 0.533 45 V N 0.579 120.615 119.914 0.204 0.000 3.263 45 V HA 0.717 4.837 4.120 -0.000 0.000 0.248 45 V C 0.645 176.684 176.094 -0.092 0.000 1.145 45 V CA 0.363 62.692 62.300 0.048 0.000 1.107 45 V CB -0.563 31.320 31.823 0.099 0.000 0.797 45 V HN 0.935 nan 8.190 nan 0.000 0.467 46 A N -0.582 122.243 122.820 0.008 0.000 2.604 46 A HA 0.811 5.131 4.320 -0.000 0.000 0.295 46 A C -1.346 176.231 177.584 -0.012 0.000 1.067 46 A CA -0.395 51.620 52.037 -0.037 0.000 0.683 46 A CB 2.137 21.116 19.000 -0.036 0.000 1.281 46 A HN 0.398 nan 8.150 nan 0.000 0.407 47 V N 1.694 121.583 119.914 -0.040 0.000 2.638 47 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 47 V C 0.512 176.570 176.094 -0.060 0.000 1.052 47 V CA 0.012 62.277 62.300 -0.059 0.000 0.885 47 V CB 1.893 33.676 31.823 -0.066 0.000 0.999 47 V HN 1.339 nan 8.190 nan 0.000 0.424 48 S N 4.112 119.776 115.700 -0.061 0.000 2.694 48 S HA 0.899 5.369 4.470 -0.000 0.000 0.278 48 S C 0.307 174.858 174.600 -0.081 0.000 1.152 48 S CA 0.079 58.250 58.200 -0.048 0.000 1.010 48 S CB 1.815 65.009 63.200 -0.010 0.000 1.104 48 S HN 1.192 nan 8.310 nan 0.000 0.547 49 A N -0.164 122.629 122.820 -0.046 0.000 2.710 49 A HA 0.591 4.911 4.320 -0.000 0.000 0.253 49 A C -0.889 176.654 177.584 -0.068 0.000 1.658 49 A CA -0.675 51.346 52.037 -0.028 0.000 0.851 49 A CB -0.586 18.441 19.000 0.044 0.000 1.658 49 A HN 0.788 nan 8.150 nan 0.000 0.585 50 Y N 0.014 120.323 120.300 0.015 0.000 2.365 50 Y HA 0.485 5.035 4.550 -0.000 0.000 0.340 50 Y C -0.049 175.879 175.900 0.046 0.000 1.016 50 Y CA 0.505 58.621 58.100 0.027 0.000 1.196 50 Y CB 0.632 39.096 38.460 0.007 0.000 1.167 50 Y HN 0.293 nan 8.280 nan 0.000 0.509 51 L N 3.458 124.802 121.223 0.202 0.000 2.354 51 L HA 0.536 4.875 4.340 -0.000 0.000 0.269 51 L C 0.330 177.304 176.870 0.172 0.000 1.005 51 L CA -1.089 53.838 54.840 0.146 0.000 0.819 51 L CB 2.184 44.270 42.059 0.045 0.000 1.311 51 L HN 0.553 nan 8.230 nan 0.000 0.423 52 T N -1.219 113.388 114.554 0.089 0.000 2.788 52 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 52 T C 1.225 175.951 174.700 0.044 0.000 0.984 52 T CA 0.107 62.258 62.100 0.085 0.000 0.972 52 T CB 1.564 70.460 68.868 0.047 0.000 1.039 52 T HN 0.653 nan 8.240 nan 0.000 0.530 53 A N 0.898 123.750 122.820 0.052 0.000 1.883 53 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 53 A C 2.093 179.637 177.584 -0.067 0.000 1.186 53 A CA 2.032 54.070 52.037 0.001 0.000 0.624 53 A CB -1.328 17.692 19.000 0.033 0.000 0.822 53 A HN 0.935 nan 8.150 nan 0.000 0.444 54 D N -0.428 119.952 120.400 -0.033 0.000 2.106 54 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 54 D C 1.971 178.235 176.300 -0.060 0.000 0.997 54 D CA 1.727 55.704 54.000 -0.038 0.000 0.834 54 D CB -0.431 40.359 40.800 -0.018 0.000 0.956 54 D HN 0.663 nan 8.370 nan 0.000 0.448 55 E N 0.344 120.508 120.200 -0.059 0.000 2.058 55 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 55 E C 2.104 178.623 176.600 -0.136 0.000 0.997 55 E CA 1.244 57.602 56.400 -0.070 0.000 0.801 55 E CB -0.132 29.543 29.700 -0.043 0.000 0.746 55 E HN 0.234 nan 8.360 nan 0.000 0.450 56 A N 1.643 124.310 122.820 -0.255 0.000 1.883 56 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 56 A C 2.081 179.497 177.584 -0.280 0.000 1.186 56 A CA 1.979 53.722 52.037 -0.489 0.000 0.624 56 A CB -0.530 17.735 19.000 -1.226 0.000 0.822 56 A HN 0.132 nan 8.150 nan 0.000 0.444 57 K N -0.114 120.179 120.400 -0.180 0.000 2.009 57 K HA -0.204 4.115 4.320 -0.000 0.000 0.210 57 K C 2.038 178.642 176.600 0.007 0.000 1.049 57 K CA 1.857 58.120 56.287 -0.040 0.000 0.929 57 K CB -0.239 32.245 32.500 -0.027 0.000 0.714 57 K HN 0.456 nan 8.250 nan 0.000 0.440 58 K N 0.310 120.692 120.400 -0.030 0.000 2.103 58 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 58 K C 2.221 178.809 176.600 -0.020 0.000 1.048 58 K CA 1.534 57.807 56.287 -0.024 0.000 0.930 58 K CB -0.157 32.325 32.500 -0.030 0.000 0.716 58 K HN 0.289 nan 8.250 nan 0.000 0.444 59 M N 0.299 119.883 119.600 -0.027 0.000 2.175 59 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 59 M C 1.859 178.192 176.300 0.054 0.000 1.063 59 M CA 1.551 56.843 55.300 -0.013 0.000 1.119 59 M CB -0.248 32.324 32.600 -0.046 0.000 1.377 59 M HN 0.148 nan 8.290 nan 0.000 0.415 60 F N 1.162 121.038 119.950 -0.123 0.000 2.084 60 F HA -0.249 4.278 4.527 -0.000 0.000 0.296 60 F C 2.077 177.841 175.800 -0.061 0.000 1.111 60 F CA 1.578 59.520 58.000 -0.097 0.000 1.224 60 F CB -0.062 38.870 39.000 -0.113 0.000 0.991 60 F HN 0.217 nan 8.300 nan 0.000 0.471 61 E N -0.431 119.700 120.200 -0.115 0.000 2.070 61 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 61 E C 2.240 178.737 176.600 -0.171 0.000 1.004 61 E CA 1.598 57.886 56.400 -0.187 0.000 0.805 61 E CB -0.372 29.278 29.700 -0.082 0.000 0.744 61 E HN 0.313 nan 8.360 nan 0.000 0.451 62 S N -0.118 115.520 115.700 -0.103 0.000 2.382 62 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 62 S C 1.972 176.516 174.600 -0.094 0.000 1.027 62 S CA 1.213 59.364 58.200 -0.081 0.000 0.991 62 S CB -0.085 63.085 63.200 -0.050 0.000 0.823 62 S HN 0.341 nan 8.310 nan 0.000 0.469 63 A N -0.109 122.646 122.820 -0.108 0.000 1.930 63 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 63 A C 2.462 179.950 177.584 -0.161 0.000 1.176 63 A CA 1.145 53.126 52.037 -0.094 0.000 0.632 63 A CB -1.184 17.804 19.000 -0.021 0.000 0.819 63 A HN 0.701 nan 8.150 nan 0.000 0.445 64 c N -0.253 118.153 118.600 -0.322 0.000 2.446 64 c HA -0.075 4.494 4.570 -0.000 0.000 0.277 64 c C 2.318 176.303 174.090 -0.175 0.000 1.275 64 c CA 1.079 57.214 56.329 -0.323 0.000 1.727 64 c CB -1.025 41.177 42.510 -0.513 0.000 2.010 64 c HN 0.583 nan 8.230 nan 0.000 0.486 65 D N 0.335 120.642 120.400 -0.155 0.000 2.144 65 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 65 D C 2.216 178.474 176.300 -0.070 0.000 0.978 65 D CA 1.745 55.687 54.000 -0.097 0.000 0.833 65 D CB -0.557 40.192 40.800 -0.084 0.000 0.961 65 D HN 0.576 nan 8.370 nan 0.000 0.470 66 G N -0.495 108.263 108.800 -0.070 0.000 3.088 66 G HA2 0.100 4.060 3.960 -0.000 0.000 0.217 66 G HA3 0.100 4.060 3.960 -0.000 0.000 0.217 66 G C 0.462 175.334 174.900 -0.047 0.000 1.159 66 G CA -0.183 44.886 45.100 -0.052 0.000 0.760 66 G HN 0.118 nan 8.290 nan 0.000 0.550 67 L N 1.726 122.922 121.223 -0.045 0.000 2.309 67 L HA 0.492 4.832 4.340 -0.000 0.000 0.282 67 L C -0.681 176.192 176.870 0.004 0.000 1.036 67 L CA -0.654 54.168 54.840 -0.030 0.000 0.806 67 L CB 1.601 43.648 42.059 -0.020 0.000 1.220 67 L HN 0.014 nan 8.230 nan 0.000 0.429 68 K N 4.397 124.806 120.400 0.015 0.000 2.156 68 K HA 0.516 4.835 4.320 -0.000 0.000 0.271 68 K C -0.444 176.240 176.600 0.140 0.000 0.995 68 K CA -0.486 55.831 56.287 0.051 0.000 0.890 68 K CB 1.203 33.720 32.500 0.028 0.000 1.073 68 K HN 0.565 nan 8.250 nan 0.000 0.454 69 A N 3.443 126.342 122.820 0.131 0.000 2.587 69 A HA 0.227 4.547 4.320 -0.000 0.000 0.233 69 A C -0.472 177.252 177.584 0.234 0.000 1.049 69 A CA 0.341 52.476 52.037 0.163 0.000 0.754 69 A CB -0.698 18.350 19.000 0.081 0.000 0.977 69 A HN 0.855 nan 8.150 nan 0.000 0.509 70 Y N -1.094 119.204 120.300 -0.003 0.000 2.669 70 Y HA 0.797 5.347 4.550 -0.000 0.000 0.335 70 Y C -0.209 175.651 175.900 -0.067 0.000 1.116 70 Y CA -1.003 57.080 58.100 -0.027 0.000 1.081 70 Y CB 1.034 39.480 38.460 -0.024 0.000 1.297 70 Y HN 0.404 nan 8.280 nan 0.000 0.484 71 T N 1.974 116.542 114.554 0.022 0.000 2.779 71 T HA 0.765 5.115 4.350 -0.000 0.000 0.280 71 T C -0.702 173.877 174.700 -0.201 0.000 0.987 71 T CA -0.413 61.592 62.100 -0.160 0.000 0.966 71 T CB 0.917 69.744 68.868 -0.069 0.000 0.933 71 T HN 0.903 nan 8.240 nan 0.000 0.442 72 A N 2.966 125.460 122.820 -0.542 0.000 2.337 72 A HA 0.857 5.177 4.320 -0.000 0.000 0.331 72 A C -0.107 177.233 177.584 -0.407 0.000 1.137 72 A CA -0.672 51.065 52.037 -0.500 0.000 0.807 72 A CB 1.131 19.661 19.000 -0.784 0.000 1.250 72 A HN 0.694 nan 8.150 nan 0.000 0.468 73 T N 0.955 115.437 114.554 -0.121 0.000 2.861 73 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 73 T C -0.519 174.252 174.700 0.119 0.000 1.003 73 T CA -0.403 61.717 62.100 0.032 0.000 0.977 73 T CB 1.439 70.326 68.868 0.032 0.000 0.996 73 T HN 0.462 nan 8.240 nan 0.000 0.448 74 V N 3.690 123.729 119.914 0.208 0.000 2.421 74 V HA 0.045 4.165 4.120 -0.000 0.000 0.271 74 V C 1.374 177.542 176.094 0.123 0.000 1.031 74 V CA 0.157 62.572 62.300 0.192 0.000 1.032 74 V CB 0.475 32.428 31.823 0.217 0.000 1.009 74 V HN 0.963 nan 8.190 nan 0.000 0.477 75 D N 4.985 125.444 120.400 0.099 0.000 2.085 75 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 75 D C 0.987 177.336 176.300 0.083 0.000 0.981 75 D CA 1.391 55.437 54.000 0.076 0.000 0.834 75 D CB 0.398 41.235 40.800 0.061 0.000 0.992 75 D HN 0.734 nan 8.370 nan 0.000 0.457 76 R N -2.229 118.317 120.500 0.077 0.000 2.764 76 R HA 0.454 4.794 4.340 -0.000 0.000 0.276 76 R C -1.724 174.579 176.300 0.005 0.000 1.021 76 R CA -0.908 55.248 56.100 0.093 0.000 0.870 76 R CB 0.735 31.090 30.300 0.092 0.000 1.293 76 R HN -0.150 nan 8.270 nan 0.000 0.469 77 V N 1.420 121.328 119.914 -0.010 0.000 2.364 77 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 77 V C -0.099 175.825 176.094 -0.284 0.000 1.036 77 V CA -0.194 61.954 62.300 -0.254 0.000 0.880 77 V CB 1.066 32.569 31.823 -0.535 0.000 0.991 77 V HN 0.713 nan 8.190 nan 0.000 0.460 78 S N 3.046 118.402 115.700 -0.573 0.000 2.739 78 S HA 0.755 5.225 4.470 -0.000 0.000 0.306 78 S C -0.167 173.865 174.600 -0.948 0.000 1.115 78 S CA -0.324 57.466 58.200 -0.683 0.000 0.985 78 S CB 2.082 64.895 63.200 -0.645 0.000 1.133 78 S HN 0.778 nan 8.310 nan 0.000 0.541 79 T N 0.421 114.646 114.554 -0.548 0.000 2.916 79 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 79 T C -0.063 174.646 174.700 0.016 0.000 1.055 79 T CA -0.329 61.601 62.100 -0.285 0.000 1.009 79 T CB 1.520 70.286 68.868 -0.169 0.000 1.118 79 T HN 0.767 nan 8.240 nan 0.000 0.497 80 G N -0.248 108.630 108.800 0.131 0.000 3.105 80 G HA2 0.529 4.489 3.960 -0.000 0.000 0.277 80 G HA3 0.529 4.489 3.960 -0.000 0.000 0.277 80 G C 0.556 175.510 174.900 0.090 0.000 1.375 80 G CA 0.027 45.228 45.100 0.168 0.000 0.962 80 G HN 0.731 nan 8.290 nan 0.000 0.541 81 T N -2.393 112.247 114.554 0.144 0.000 3.044 81 T HA 0.474 4.823 4.350 -0.000 0.000 0.260 81 T C 0.137 175.014 174.700 0.295 0.000 1.019 81 T CA 0.162 62.376 62.100 0.190 0.000 0.921 81 T CB -0.501 68.487 68.868 0.200 0.000 1.053 81 T HN 0.861 nan 8.240 nan 0.000 0.533 82 F N -1.958 118.039 119.950 0.078 0.000 2.726 82 F HA 0.686 5.212 4.527 -0.000 0.000 0.324 82 F C 0.728 176.582 175.800 0.091 0.000 1.140 82 F CA -2.553 55.502 58.000 0.092 0.000 0.964 82 F CB 0.272 39.337 39.000 0.107 0.000 1.399 82 F HN -0.137 nan 8.300 nan 0.000 0.491 83 F N 0.736 120.632 119.950 -0.090 0.000 2.115 83 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 83 F C 1.361 176.811 175.800 -0.583 0.000 1.092 83 F CA 2.002 59.788 58.000 -0.356 0.000 1.245 83 F CB -0.345 38.381 39.000 -0.458 0.000 0.995 83 F HN 0.353 nan 8.300 nan 0.000 0.481 84 F N -0.335 119.361 119.950 -0.424 0.000 2.811 84 F HA 0.112 4.639 4.527 -0.000 0.000 0.301 84 F C 0.761 176.256 175.800 -0.509 0.000 1.151 84 F CA 0.299 57.957 58.000 -0.571 0.000 1.412 84 F CB -0.044 38.790 39.000 -0.276 0.000 1.113 84 F HN -0.032 nan 8.300 nan 0.000 0.579 85 Q N -0.778 118.620 119.800 -0.669 0.000 3.230 85 Q HA 0.145 4.485 4.340 -0.000 0.000 0.303 85 Q C 0.123 176.044 176.000 -0.133 0.000 0.884 85 Q CA -0.234 55.306 55.803 -0.438 0.000 0.859 85 Q CB 1.060 29.389 28.738 -0.681 0.000 1.432 85 Q HN 0.389 nan 8.270 nan 0.000 0.403 86 C N 0.489 119.765 119.300 -0.040 0.000 3.082 86 C HA 0.391 4.851 4.460 -0.000 0.000 0.281 86 C C 0.581 175.550 174.990 -0.036 0.000 1.450 86 C CA 0.288 59.266 59.018 -0.066 0.000 1.688 86 C CB 0.487 28.137 27.740 -0.150 0.000 2.049 86 C HN 0.395 nan 8.230 nan 0.000 0.641 87 V N 2.487 122.368 119.914 -0.055 0.000 2.531 87 V HA 0.655 4.775 4.120 -0.000 0.000 0.301 87 V C -0.841 175.208 176.094 -0.076 0.000 1.034 87 V CA -0.242 61.938 62.300 -0.200 0.000 0.865 87 V CB 1.132 32.789 31.823 -0.277 0.000 0.995 87 V HN 0.550 nan 8.190 nan 0.000 0.424 88 F N 2.700 122.549 119.950 -0.167 0.000 2.678 88 F HA 0.745 5.272 4.527 -0.000 0.000 0.308 88 F C -1.366 174.362 175.800 -0.119 0.000 1.118 88 F CA -1.433 56.485 58.000 -0.136 0.000 0.959 88 F CB 1.418 40.351 39.000 -0.111 0.000 1.305 88 F HN 0.222 nan 8.300 nan 0.000 0.443 89 L N 3.753 124.999 121.223 0.037 0.000 2.295 89 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 89 L C -0.354 176.630 176.870 0.190 0.000 1.079 89 L CA -0.751 54.094 54.840 0.008 0.000 0.830 89 L CB 0.927 42.972 42.059 -0.023 0.000 1.200 89 L HN 0.581 nan 8.230 nan 0.000 0.438 90 L N 5.375 126.696 121.223 0.163 0.000 2.410 90 L HA 0.253 4.592 4.340 -0.000 0.000 0.273 90 L C -0.121 176.836 176.870 0.145 0.000 1.144 90 L CA 0.539 55.517 54.840 0.230 0.000 0.863 90 L CB 0.382 42.533 42.059 0.153 0.000 1.140 90 L HN 0.384 nan 8.230 nan 0.000 0.463 91 L N 3.971 125.269 121.223 0.126 0.000 2.387 91 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 91 L C 0.264 177.164 176.870 0.049 0.000 1.059 91 L CA -1.082 53.811 54.840 0.088 0.000 0.801 91 L CB 0.575 42.673 42.059 0.064 0.000 1.223 91 L HN 0.494 nan 8.230 nan 0.000 0.456 92 Q N 0.855 120.681 119.800 0.042 0.000 2.289 92 Q HA 0.036 4.376 4.340 -0.000 0.000 0.273 92 Q C 0.532 176.542 176.000 0.017 0.000 1.029 92 Q CA 0.066 55.887 55.803 0.030 0.000 0.896 92 Q CB 0.642 29.397 28.738 0.027 0.000 1.182 92 Q HN 0.690 nan 8.270 nan 0.000 0.385 93 T N -0.838 113.724 114.554 0.012 0.000 3.953 93 T HA 0.048 4.398 4.350 -0.000 0.000 0.236 93 T C 0.696 175.407 174.700 0.018 0.000 0.861 93 T CA -0.386 61.718 62.100 0.006 0.000 0.909 93 T CB -0.902 67.970 68.868 0.007 0.000 1.240 93 T HN 0.539 nan 8.240 nan 0.000 0.683 94 T N -0.082 114.485 114.554 0.022 0.000 2.860 94 T HA 0.288 4.638 4.350 -0.000 0.000 0.299 94 T C -0.957 173.757 174.700 0.023 0.000 1.045 94 T CA -1.609 60.505 62.100 0.024 0.000 1.071 94 T CB 1.190 70.074 68.868 0.026 0.000 0.985 94 T HN 0.050 nan 8.240 nan 0.000 0.537 95 P HA -0.216 nan 4.420 nan 0.000 0.211 95 P C 1.346 178.636 177.300 -0.017 0.000 1.181 95 P CA 1.479 64.582 63.100 0.004 0.000 0.929 95 P CB 0.077 31.778 31.700 0.002 0.000 0.789 96 E N -0.596 119.590 120.200 -0.022 0.000 2.108 96 E HA -0.177 4.173 4.350 -0.000 0.000 0.203 96 E C 2.138 178.618 176.600 -0.200 0.000 1.022 96 E CA 1.617 57.969 56.400 -0.080 0.000 0.823 96 E CB -0.474 29.229 29.700 0.006 0.000 0.744 96 E HN -0.011 nan 8.360 nan 0.000 0.456 97 V N 0.937 120.828 119.914 -0.038 0.000 2.223 97 V HA -0.306 3.813 4.120 -0.000 0.000 0.244 97 V C 2.369 178.501 176.094 0.063 0.000 1.045 97 V CA 1.747 64.074 62.300 0.044 0.000 1.000 97 V CB -0.369 31.539 31.823 0.141 0.000 0.635 97 V HN 0.372 nan 8.190 nan 0.000 0.445 98 M N -0.717 118.935 119.600 0.086 0.000 2.202 98 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 98 M C 2.057 178.433 176.300 0.126 0.000 1.063 98 M CA 1.488 56.903 55.300 0.191 0.000 1.097 98 M CB -1.258 31.417 32.600 0.125 0.000 1.382 98 M HN 0.481 nan 8.290 nan 0.000 0.413 99 E N 0.566 120.763 120.200 -0.005 0.000 2.007 99 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 99 E C 2.098 178.628 176.600 -0.116 0.000 0.999 99 E CA 1.376 57.737 56.400 -0.064 0.000 0.811 99 E CB -0.206 29.436 29.700 -0.096 0.000 0.762 99 E HN 0.491 nan 8.360 nan 0.000 0.450 100 A N 1.052 123.741 122.820 -0.220 0.000 2.038 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.224 100 A C 2.146 179.629 177.584 -0.168 0.000 1.190 100 A CA 2.017 53.899 52.037 -0.258 0.000 0.668 100 A CB -1.024 17.655 19.000 -0.535 0.000 0.820 100 A HN 0.366 nan 8.150 nan 0.000 0.474 101 G N -2.012 106.676 108.800 -0.186 0.000 3.448 101 G HA2 0.486 4.446 3.960 -0.000 0.000 0.261 101 G HA3 0.486 4.446 3.960 -0.000 0.000 0.261 101 G C 0.195 174.772 174.900 -0.539 0.000 1.173 101 G CA 1.222 45.925 45.100 -0.662 0.000 0.835 101 G HN 1.008 nan 8.290 nan 0.000 0.534 115 P HA 0.254 nan 4.420 nan 0.000 0.282 115 P C -0.883 176.522 177.300 0.174 0.000 1.274 115 P CA -0.459 62.708 63.100 0.112 0.000 0.770 115 P CB 0.423 32.170 31.700 0.080 0.000 0.867 116 Y N 3.709 124.030 120.300 0.036 0.000 2.834 116 Y HA -0.026 4.524 4.550 -0.000 0.000 0.355 116 Y C 0.680 176.616 175.900 0.061 0.000 1.287 116 Y CA -0.415 57.711 58.100 0.043 0.000 1.647 116 Y CB 0.311 38.788 38.460 0.028 0.000 1.221 116 Y HN 0.366 nan 8.280 nan 0.000 0.519 117 M N 11.636 131.169 119.600 -0.112 0.000 2.754 117 M HA 0.307 4.787 4.480 -0.000 0.000 0.327 117 M C -2.541 173.596 176.300 -0.273 0.000 1.288 117 M CA -2.083 53.110 55.300 -0.178 0.000 1.324 117 M CB 0.327 32.915 32.600 -0.019 0.000 1.169 117 M HN 0.361 nan 8.290 nan 0.000 0.494 118 P HA -0.000 nan 4.420 nan 0.000 0.261 118 P C -1.363 175.897 177.300 -0.066 0.000 1.183 118 P CA 0.933 63.721 63.100 -0.519 0.000 0.761 118 P CB 0.069 31.484 31.700 -0.474 0.000 0.785 119 H N 1.809 120.806 119.070 -0.120 0.000 3.037 119 H HA 0.425 4.981 4.556 -0.000 0.000 0.336 119 H C -1.856 173.419 175.328 -0.088 0.000 1.323 119 H CA -1.180 54.843 56.048 -0.041 0.000 1.159 119 H CB 1.155 30.876 29.762 -0.068 0.000 1.882 119 H HN 0.363 nan 8.280 nan 0.000 0.535 120 L N 2.371 123.621 121.223 0.044 0.000 2.324 120 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 120 L C -0.528 176.298 176.870 -0.074 0.000 1.012 120 L CA -0.426 54.296 54.840 -0.197 0.000 0.859 120 L CB 1.098 42.923 42.059 -0.389 0.000 1.224 120 L HN 0.614 nan 8.230 nan 0.000 0.429 121 S N 4.688 120.377 115.700 -0.018 0.000 2.549 121 S HA 0.166 4.636 4.470 -0.000 0.000 0.286 121 S C 1.055 175.634 174.600 -0.036 0.000 1.314 121 S CA -0.270 58.002 58.200 0.119 0.000 1.062 121 S CB 1.131 64.457 63.200 0.209 0.000 0.865 121 S HN 0.647 nan 8.310 nan 0.000 0.498 122 L N 1.513 122.708 121.223 -0.048 0.000 2.388 122 L HA 0.387 4.726 4.340 -0.000 0.000 0.209 122 L C 0.035 176.800 176.870 -0.175 0.000 1.061 122 L CA 0.413 55.153 54.840 -0.166 0.000 0.834 122 L CB 0.106 42.064 42.059 -0.168 0.000 1.029 122 L HN 0.445 nan 8.230 nan 0.000 0.473 123 L N -1.287 119.871 121.223 -0.108 0.000 2.434 123 L HA 0.433 4.772 4.340 -0.000 0.000 0.260 123 L C -1.742 175.041 176.870 -0.145 0.000 0.983 123 L CA -0.369 54.404 54.840 -0.112 0.000 0.820 123 L CB 1.898 43.870 42.059 -0.144 0.000 1.361 123 L HN -0.117 nan 8.230 nan 0.000 0.410 124 Y N 3.730 123.896 120.300 -0.223 0.000 2.341 124 Y HA 0.863 5.412 4.550 -0.000 0.000 0.338 124 Y C 0.234 175.570 175.900 -0.941 0.000 0.965 124 Y CA -0.641 56.923 58.100 -0.893 0.000 1.108 124 Y CB 2.083 39.728 38.460 -1.359 0.000 1.180 124 Y HN 0.912 nan 8.280 nan 0.000 0.458 125 A N 2.592 124.990 122.820 -0.702 0.000 2.583 125 A HA 0.493 4.813 4.320 -0.000 0.000 0.292 125 A C -1.734 175.875 177.584 0.041 0.000 1.045 125 A CA -1.015 50.925 52.037 -0.161 0.000 0.672 125 A CB 1.387 20.369 19.000 -0.029 0.000 1.283 125 A HN 0.741 nan 8.150 nan 0.000 0.419 126 E N 0.643 120.954 120.200 0.185 0.000 2.101 126 E HA 0.514 4.864 4.350 -0.000 0.000 0.260 126 E C -1.358 175.301 176.600 0.099 0.000 0.897 126 E CA -0.414 56.074 56.400 0.146 0.000 0.744 126 E CB 1.161 30.957 29.700 0.160 0.000 1.140 126 E HN 0.381 nan 8.360 nan 0.000 0.419 127 L N 1.896 123.162 121.223 0.071 0.000 2.319 127 L HA 0.385 4.725 4.340 -0.000 0.000 0.267 127 L C 0.738 177.644 176.870 0.059 0.000 1.011 127 L CA -0.701 54.183 54.840 0.073 0.000 0.818 127 L CB 1.631 43.724 42.059 0.057 0.000 1.316 127 L HN 0.475 nan 8.230 nan 0.000 0.432 128 T N -2.257 112.335 114.554 0.063 0.000 2.766 128 T HA 0.124 4.474 4.350 -0.000 0.000 0.295 128 T C 1.004 175.729 174.700 0.042 0.000 1.024 128 T CA -0.205 61.925 62.100 0.051 0.000 1.018 128 T CB 0.707 69.605 68.868 0.049 0.000 1.002 128 T HN 0.555 nan 8.240 nan 0.000 0.532 129 E N 0.106 120.326 120.200 0.034 0.000 2.118 129 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 129 E C 2.029 178.642 176.600 0.022 0.000 0.992 129 E CA 1.792 58.207 56.400 0.025 0.000 0.804 129 E CB -0.272 29.442 29.700 0.024 0.000 0.741 129 E HN 0.865 nan 8.360 nan 0.000 0.458 130 E N 0.032 120.252 120.200 0.034 0.000 2.028 130 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 130 E C 1.906 178.546 176.600 0.065 0.000 0.988 130 E CA 1.242 57.667 56.400 0.041 0.000 0.799 130 E CB -0.070 29.655 29.700 0.041 0.000 0.755 130 E HN 0.341 nan 8.360 nan 0.000 0.447 131 E N 0.517 120.774 120.200 0.095 0.000 2.160 131 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 131 E C 2.092 178.748 176.600 0.093 0.000 0.991 131 E CA 0.846 57.358 56.400 0.187 0.000 0.810 131 E CB -0.027 29.808 29.700 0.225 0.000 0.742 131 E HN 0.132 nan 8.360 nan 0.000 0.466 132 K N 0.968 121.371 120.400 0.005 0.000 2.002 132 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 132 K C 2.022 178.556 176.600 -0.110 0.000 1.048 132 K CA 1.070 57.301 56.287 -0.094 0.000 0.930 132 K CB 0.172 32.637 32.500 -0.058 0.000 0.714 132 K HN -0.144 nan 8.250 nan 0.000 0.438 133 K N 1.054 121.429 120.400 -0.041 0.000 2.063 133 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 133 K C 1.771 178.360 176.600 -0.018 0.000 1.048 133 K CA 1.621 57.891 56.287 -0.028 0.000 0.928 133 K CB -0.707 31.794 32.500 0.002 0.000 0.713 133 K HN 0.316 nan 8.250 nan 0.000 0.442 134 N N 0.270 118.988 118.700 0.030 0.000 2.043 134 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 134 N C 1.798 177.332 175.510 0.040 0.000 1.037 134 N CA 1.423 54.542 53.050 0.116 0.000 0.851 134 N CB -0.152 38.517 38.487 0.304 0.000 1.027 134 N HN 0.210 nan 8.380 nan 0.000 0.422 135 A N 0.933 123.568 122.820 -0.309 0.000 1.908 135 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 135 A C 2.105 179.463 177.584 -0.376 0.000 1.181 135 A CA 1.592 53.137 52.037 -0.819 0.000 0.627 135 A CB -0.812 17.325 19.000 -1.440 0.000 0.818 135 A HN 0.420 nan 8.150 nan 0.000 0.445 136 Q N -1.014 118.625 119.800 -0.269 0.000 2.061 136 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 136 Q C 2.009 177.961 176.000 -0.080 0.000 0.984 136 Q CA 1.769 57.454 55.803 -0.196 0.000 0.846 136 Q CB -0.149 28.511 28.738 -0.131 0.000 0.902 136 Q HN 0.569 nan 8.270 nan 0.000 0.421 137 E N 0.548 120.752 120.200 0.006 0.000 2.106 137 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 137 E C 1.830 178.477 176.600 0.079 0.000 0.984 137 E CA 0.980 57.441 56.400 0.101 0.000 0.806 137 E CB -0.022 29.727 29.700 0.080 0.000 0.750 137 E HN 0.119 nan 8.360 nan 0.000 0.458 138 K N 0.898 121.327 120.400 0.048 0.000 2.211 138 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 138 K C 1.705 178.305 176.600 0.001 0.000 1.047 138 K CA 1.207 57.536 56.287 0.071 0.000 0.935 138 K CB -0.432 32.179 32.500 0.185 0.000 0.728 138 K HN 0.088 nan 8.250 nan 0.000 0.452 139 A N -0.577 122.184 122.820 -0.099 0.000 1.873 139 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 139 A C 2.057 179.526 177.584 -0.191 0.000 1.186 139 A CA 1.450 53.362 52.037 -0.207 0.000 0.616 139 A CB -0.916 17.855 19.000 -0.381 0.000 0.823 139 A HN 0.430 nan 8.150 nan 0.000 0.442 140 Y N 0.278 120.552 120.300 -0.042 0.000 2.352 140 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 140 Y C 2.924 178.810 175.900 -0.023 0.000 1.136 140 Y CA 1.501 59.581 58.100 -0.033 0.000 1.227 140 Y CB -0.415 38.024 38.460 -0.034 0.000 0.991 140 Y HN 0.270 nan 8.280 nan 0.000 0.545 141 T N 0.293 114.924 114.554 0.127 0.000 2.777 141 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 141 T C 1.840 176.564 174.700 0.040 0.000 1.040 141 T CA 1.162 63.306 62.100 0.074 0.000 1.141 141 T CB -0.348 68.556 68.868 0.060 0.000 0.868 141 T HN 0.254 nan 8.240 nan 0.000 0.444 142 L N 0.073 121.306 121.223 0.016 0.000 2.240 142 L HA 0.133 4.473 4.340 -0.000 0.000 0.211 142 L C 0.720 177.579 176.870 -0.017 0.000 1.106 142 L CA 0.728 55.564 54.840 -0.006 0.000 0.793 142 L CB 0.208 42.255 42.059 -0.020 0.000 0.927 142 L HN 0.168 nan 8.230 nan 0.000 0.446 143 D N -1.060 119.332 120.400 -0.013 0.000 2.411 143 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 143 D C 0.747 177.072 176.300 0.042 0.000 1.307 143 D CA 0.098 54.089 54.000 -0.015 0.000 0.930 143 D CB 1.015 41.782 40.800 -0.056 0.000 1.395 143 D HN -0.028 nan 8.370 nan 0.000 0.536 144 S N 0.216 115.960 115.700 0.073 0.000 2.481 144 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 144 S C 1.405 176.077 174.600 0.119 0.000 0.996 144 S CA 0.524 58.804 58.200 0.132 0.000 0.942 144 S CB -0.146 63.099 63.200 0.076 0.000 0.768 144 S HN 0.312 nan 8.310 nan 0.000 0.520 145 S N 0.792 116.534 115.700 0.069 0.000 2.622 145 S HA 0.346 4.816 4.470 -0.000 0.000 0.236 145 S C 1.126 175.769 174.600 0.072 0.000 0.956 145 S CA -0.477 57.757 58.200 0.057 0.000 0.971 145 S CB -0.254 62.960 63.200 0.023 0.000 0.782 145 S HN 0.179 nan 8.310 nan 0.000 0.468 146 L N 2.222 123.509 121.223 0.108 0.000 2.017 146 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 146 L C 0.260 177.213 176.870 0.138 0.000 1.073 146 L CA 1.404 56.303 54.840 0.098 0.000 0.745 146 L CB -1.222 40.857 42.059 0.033 0.000 0.894 146 L HN 0.286 nan 8.230 nan 0.000 0.432 147 D N -0.392 120.122 120.400 0.189 0.000 2.493 147 D HA 0.363 5.003 4.640 -0.000 0.000 0.240 147 D C 1.339 177.701 176.300 0.103 0.000 1.142 147 D CA 1.227 55.316 54.000 0.149 0.000 0.872 147 D CB 0.368 41.244 40.800 0.125 0.000 1.173 147 D HN 0.406 nan 8.370 nan 0.000 0.467 148 G N 1.998 110.858 108.800 0.099 0.000 2.225 148 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 148 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 148 G C 0.432 175.394 174.900 0.103 0.000 0.988 148 G CA -0.043 45.107 45.100 0.084 0.000 0.625 148 G HN 0.550 nan 8.290 nan 0.000 0.527 149 L N 2.081 123.384 121.223 0.134 0.000 2.513 149 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 149 L C 0.112 177.137 176.870 0.259 0.000 1.187 149 L CA 0.161 55.099 54.840 0.164 0.000 0.895 149 L CB 0.687 42.839 42.059 0.154 0.000 1.147 149 L HN 0.166 nan 8.230 nan 0.000 0.483 150 S N 5.154 120.982 115.700 0.213 0.000 2.475 150 S HA 0.744 5.214 4.470 -0.000 0.000 0.298 150 S C -0.825 173.952 174.600 0.296 0.000 1.119 150 S CA -0.462 57.852 58.200 0.190 0.000 1.085 150 S CB 1.242 64.485 63.200 0.071 0.000 1.028 150 S HN 0.506 nan 8.310 nan 0.000 0.489 151 F N 0.214 120.199 119.950 0.059 0.000 2.645 151 F HA 0.793 5.320 4.527 -0.000 0.000 0.310 151 F C -0.827 174.976 175.800 0.005 0.000 1.102 151 F CA -1.494 56.540 58.000 0.056 0.000 0.952 151 F CB 1.000 40.099 39.000 0.165 0.000 1.326 151 F HN 0.288 nan 8.300 nan 0.000 0.456 152 R N 1.838 122.398 120.500 0.100 0.000 2.308 152 R HA 0.618 4.958 4.340 -0.000 0.000 0.305 152 R C -1.470 174.819 176.300 -0.017 0.000 1.053 152 R CA -0.482 55.597 56.100 -0.034 0.000 0.957 152 R CB 0.848 31.164 30.300 0.027 0.000 1.022 152 R HN 0.860 nan 8.270 nan 0.000 0.461 153 L N 5.068 126.140 121.223 -0.252 0.000 2.313 153 L HA 0.345 4.684 4.340 -0.000 0.000 0.273 153 L C 0.026 176.835 176.870 -0.102 0.000 1.028 153 L CA -0.357 54.339 54.840 -0.240 0.000 0.871 153 L CB 0.894 42.512 42.059 -0.735 0.000 1.242 153 L HN 0.775 nan 8.230 nan 0.000 0.434 154 N N 1.926 120.639 118.700 0.022 0.000 2.328 154 N HA 0.244 4.984 4.740 -0.000 0.000 0.247 154 N C -0.189 175.374 175.510 0.087 0.000 1.165 154 N CA -0.538 52.547 53.050 0.058 0.000 0.873 154 N CB 0.643 39.162 38.487 0.053 0.000 1.125 154 N HN 0.366 nan 8.380 nan 0.000 0.513 155 R N -0.399 120.171 120.500 0.116 0.000 2.664 155 R HA 0.451 4.790 4.340 -0.000 0.000 0.266 155 R C -1.528 174.892 176.300 0.200 0.000 1.046 155 R CA -0.703 55.482 56.100 0.141 0.000 0.885 155 R CB 1.543 31.929 30.300 0.143 0.000 1.254 155 R HN 0.019 nan 8.270 nan 0.000 0.465 156 L N 0.845 122.211 121.223 0.238 0.000 2.341 156 L HA 0.874 5.214 4.340 -0.000 0.000 0.267 156 L C -0.584 176.561 176.870 0.458 0.000 1.009 156 L CA -1.001 54.053 54.840 0.356 0.000 0.819 156 L CB 2.169 44.450 42.059 0.369 0.000 1.323 156 L HN 0.752 nan 8.230 nan 0.000 0.425 157 A N 2.475 125.509 122.820 0.356 0.000 2.393 157 A HA 0.604 4.924 4.320 -0.000 0.000 0.306 157 A C -1.272 176.139 177.584 -0.288 0.000 1.050 157 A CA -0.457 51.633 52.037 0.088 0.000 0.724 157 A CB 1.609 20.668 19.000 0.097 0.000 1.248 157 A HN 0.651 nan 8.150 nan 0.000 0.424 158 L N 2.628 123.360 121.223 -0.817 0.000 2.265 158 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 158 L C -1.044 175.504 176.870 -0.537 0.000 1.058 158 L CA -0.174 54.116 54.840 -0.917 0.000 0.809 158 L CB 0.360 41.570 42.059 -1.415 0.000 1.179 158 L HN 0.873 nan 8.230 nan 0.000 0.429 159 C N 3.392 122.382 119.300 -0.516 0.000 2.889 159 C HA 0.491 4.951 4.460 -0.000 0.000 0.307 159 C C -0.345 174.324 174.990 -0.535 0.000 1.251 159 C CA -1.200 57.462 59.018 -0.593 0.000 1.593 159 C CB 2.260 29.337 27.740 -1.105 0.000 2.104 159 C HN 0.685 nan 8.230 nan 0.000 0.476 160 K N 1.515 121.570 120.400 -0.574 0.000 2.265 160 K HA 0.638 4.958 4.320 -0.000 0.000 0.267 160 K C -0.665 175.554 176.600 -0.636 0.000 0.994 160 K CA 0.160 56.055 56.287 -0.653 0.000 0.860 160 K CB 1.464 33.639 32.500 -0.542 0.000 1.099 160 K HN 0.921 nan 8.250 nan 0.000 0.448 161 T N -0.522 113.602 114.554 -0.717 0.000 3.176 161 T HA 0.052 4.402 4.350 -0.000 0.000 0.337 161 T C -0.764 173.632 174.700 -0.508 0.000 0.957 161 T CA -1.043 60.428 62.100 -1.047 0.000 1.092 161 T CB 0.620 68.307 68.868 -1.968 0.000 1.018 161 T HN 0.419 nan 8.240 nan 0.000 0.473 162 D N 3.659 123.989 120.400 -0.116 0.000 2.357 162 D HA 0.051 4.690 4.640 -0.000 0.000 0.265 162 D C 1.606 178.030 176.300 0.206 0.000 1.334 162 D CA -0.033 53.978 54.000 0.018 0.000 0.984 162 D CB 0.802 41.641 40.800 0.065 0.000 1.077 162 D HN 0.618 nan 8.370 nan 0.000 0.514 163 T N 0.997 115.574 114.554 0.040 0.000 3.118 163 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 163 T C 0.842 175.697 174.700 0.259 0.000 1.166 163 T CA 0.742 62.853 62.100 0.018 0.000 1.073 163 T CB -0.201 68.549 68.868 -0.197 0.000 0.884 163 T HN 0.542 nan 8.240 nan 0.000 0.550 164 E N 0.632 120.968 120.200 0.226 0.000 2.548 164 E HA 0.116 4.466 4.350 -0.000 0.000 0.206 164 E C -0.326 176.362 176.600 0.147 0.000 1.005 164 E CA -0.232 56.289 56.400 0.202 0.000 0.951 164 E CB 0.392 30.152 29.700 0.101 0.000 1.035 164 E HN 0.333 nan 8.360 nan 0.000 0.470 165 D N 1.334 121.867 120.400 0.222 0.000 2.473 165 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 165 D C 0.314 176.636 176.300 0.035 0.000 1.089 165 D CA -0.337 53.728 54.000 0.108 0.000 0.883 165 D CB 0.617 41.508 40.800 0.150 0.000 1.029 165 D HN -0.141 nan 8.370 nan 0.000 0.517 166 K N 1.314 121.594 120.400 -0.200 0.000 2.551 166 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 166 K C 1.234 177.676 176.600 -0.262 0.000 1.027 166 K CA 0.629 56.588 56.287 -0.548 0.000 1.059 166 K CB 0.058 31.755 32.500 -1.339 0.000 0.831 166 K HN 0.401 nan 8.250 nan 0.000 0.508 167 T N -1.426 113.037 114.554 -0.152 0.000 3.037 167 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 167 T C 1.086 175.715 174.700 -0.118 0.000 1.079 167 T CA -0.258 61.792 62.100 -0.083 0.000 1.067 167 T CB -0.293 68.546 68.868 -0.047 0.000 0.948 167 T HN 0.239 nan 8.240 nan 0.000 0.496 168 L N 0.060 121.119 121.223 -0.273 0.000 4.555 168 L HA -0.294 4.046 4.340 -0.000 0.000 0.431 168 L C 1.504 178.297 176.870 -0.128 0.000 1.136 168 L CA 1.216 55.723 54.840 -0.554 0.000 0.972 168 L CB -2.053 39.648 42.059 -0.596 0.000 1.999 168 L HN 0.372 nan 8.230 nan 0.000 0.900 169 E N -0.193 119.989 120.200 -0.030 0.000 2.153 169 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 169 E C 1.851 178.501 176.600 0.083 0.000 0.988 169 E CA 1.667 58.088 56.400 0.035 0.000 0.811 169 E CB -0.054 29.662 29.700 0.026 0.000 0.746 169 E HN 0.514 nan 8.360 nan 0.000 0.466 170 T N 0.285 114.910 114.554 0.118 0.000 2.995 170 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 170 T C -0.118 174.750 174.700 0.280 0.000 1.091 170 T CA 0.339 62.546 62.100 0.179 0.000 1.128 170 T CB -0.040 68.953 68.868 0.209 0.000 0.891 170 T HN 0.119 nan 8.240 nan 0.000 0.492 171 W N 3.698 124.998 121.300 -0.000 0.000 2.216 171 W HA 0.379 5.039 4.660 -0.000 0.000 0.326 171 W C 0.353 176.835 176.519 -0.063 0.000 1.319 171 W CA -1.430 55.891 57.345 -0.039 0.000 1.213 171 W CB 0.018 29.501 29.460 0.038 0.000 1.171 171 W HN 0.225 nan 8.180 nan 0.000 0.557 172 E N 0.574 120.780 120.200 0.010 0.000 2.352 172 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 172 E C -1.260 175.226 176.600 -0.189 0.000 0.930 172 E CA -0.949 55.420 56.400 -0.052 0.000 0.765 172 E CB 1.413 31.088 29.700 -0.041 0.000 1.219 172 E HN 0.032 nan 8.360 nan 0.000 0.434 173 T N 1.677 116.147 114.554 -0.141 0.000 2.728 173 T HA 0.122 4.472 4.350 -0.000 0.000 0.296 173 T C 0.754 175.376 174.700 -0.130 0.000 0.940 173 T CA -0.425 61.563 62.100 -0.186 0.000 1.013 173 T CB 1.463 70.275 68.868 -0.092 0.000 0.912 173 T HN 0.461 nan 8.240 nan 0.000 0.484 174 V N 2.469 122.284 119.914 -0.164 0.000 2.426 174 V HA 0.582 4.702 4.120 -0.000 0.000 0.242 174 V C 0.600 176.638 176.094 -0.094 0.000 1.036 174 V CA 1.524 63.764 62.300 -0.100 0.000 1.044 174 V CB -0.200 31.589 31.823 -0.058 0.000 0.688 174 V HN 0.978 nan 8.190 nan 0.000 0.462 175 A N -0.465 122.253 122.820 -0.170 0.000 2.609 175 A HA 0.758 5.078 4.320 -0.000 0.000 0.291 175 A C -1.039 176.538 177.584 -0.012 0.000 1.096 175 A CA 0.136 52.139 52.037 -0.058 0.000 0.684 175 A CB 1.896 20.910 19.000 0.024 0.000 1.282 175 A HN 1.360 nan 8.150 nan 0.000 0.412 176 V N -1.927 118.099 119.914 0.187 0.000 2.925 176 V HA 0.863 4.983 4.120 -0.000 0.000 0.311 176 V C -0.381 175.901 176.094 0.312 0.000 1.104 176 V CA -0.475 62.000 62.300 0.292 0.000 0.954 176 V CB 0.848 32.776 31.823 0.174 0.000 1.022 176 V HN 2.189 nan 8.190 nan 0.000 0.427 177 c N 2.578 121.346 118.600 0.281 0.000 2.783 177 c HA 0.671 5.241 4.570 -0.000 0.000 0.312 177 c C -0.492 173.634 174.090 0.060 0.000 1.182 177 c CA -0.616 55.762 56.329 0.081 0.000 1.432 177 c CB 1.031 43.451 42.510 -0.149 0.000 1.933 177 c HN 0.973 nan 8.230 nan 0.000 0.473 178 N N 1.816 120.538 118.700 0.036 0.000 2.530 178 N HA 0.444 5.184 4.740 -0.000 0.000 0.273 178 N C -0.495 175.026 175.510 0.018 0.000 1.173 178 N CA 0.045 53.119 53.050 0.039 0.000 0.967 178 N CB 0.981 39.488 38.487 0.033 0.000 1.109 178 N HN 0.706 nan 8.380 nan 0.000 0.453 179 L N 1.758 123.004 121.223 0.038 0.000 2.360 179 L HA 0.309 4.649 4.340 -0.000 0.000 0.271 179 L C 0.575 177.462 176.870 0.029 0.000 1.057 179 L CA -0.814 54.046 54.840 0.033 0.000 0.803 179 L CB 0.744 42.848 42.059 0.075 0.000 1.207 179 L HN 0.327 nan 8.230 nan 0.000 0.445 180 N N 2.262 120.974 118.700 0.019 0.000 2.498 180 N HA 0.329 5.069 4.740 -0.000 0.000 0.287 180 N C -2.178 173.349 175.510 0.028 0.000 1.097 180 N CA -1.152 51.908 53.050 0.017 0.000 0.973 180 N CB 0.930 39.420 38.487 0.004 0.000 1.153 180 N HN 0.367 nan 8.380 nan 0.000 0.472 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.118 63.100 0.030 0.000 0.800 181 P CB 0.000 31.714 31.700 0.023 0.000 0.726