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 1xeb_1_H DATA FIRST_RESID 3 DATA SEQUENCE LDWTCKHHAD LTLKELYALL QLRTEVFVVE QKCPYQEVDG LDLVGDTHHL DATA SEQUENCE XAWRDGQLLA YLRLLDPVRH EGQVVIGRVV SSSAARXXGL GHQLXERALQ DATA SEQUENCE AAERLWLDTP VYLSAQAHLQ AYYGRYGFVA VTEVYLEDDI PHIGXRRA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.907 176.870 0.061 0.000 1.165 3 L CA 0.000 54.853 54.840 0.021 0.000 0.813 3 L CB 0.000 42.081 42.059 0.036 0.000 0.961 4 D N 1.736 122.124 120.400 -0.021 0.000 2.425 4 D HA 0.502 5.142 4.640 -0.000 0.000 0.240 4 D C -1.245 175.080 176.300 0.040 0.000 1.080 4 D CA 0.150 54.201 54.000 0.084 0.000 0.836 4 D CB 1.264 42.119 40.800 0.091 0.000 1.125 4 D HN 0.117 nan 8.370 nan 0.000 0.525 5 W N 1.436 122.817 121.300 0.136 0.000 2.570 5 W HA 0.561 5.221 4.660 -0.000 0.000 0.337 5 W C 0.340 176.937 176.519 0.130 0.000 1.067 5 W CA -0.553 56.880 57.345 0.147 0.000 1.229 5 W CB 1.624 31.143 29.460 0.098 0.000 1.355 5 W HN 0.204 nan 8.180 nan 0.000 0.555 6 T N -0.812 113.987 114.554 0.409 0.000 2.932 6 T HA 0.399 4.749 4.350 -0.000 0.000 0.318 6 T C -1.644 173.231 174.700 0.291 0.000 1.265 6 T CA -0.861 61.406 62.100 0.278 0.000 1.036 6 T CB 1.303 70.285 68.868 0.190 0.000 1.209 6 T HN 0.586 nan 8.240 nan 0.000 0.484 7 C N 3.403 122.844 119.300 0.234 0.000 2.647 7 C HA 0.592 5.052 4.460 -0.000 0.000 0.273 7 C C -0.107 175.044 174.990 0.267 0.000 1.088 7 C CA -0.558 58.612 59.018 0.252 0.000 1.529 7 C CB -1.313 26.546 27.740 0.198 0.000 1.810 7 C HN 0.915 nan 8.230 nan 0.000 0.422 8 K N 3.188 123.729 120.400 0.236 0.000 2.143 8 K HA 0.265 4.585 4.320 -0.000 0.000 0.272 8 K C 0.125 176.682 176.600 -0.072 0.000 1.001 8 K CA -0.412 55.961 56.287 0.142 0.000 0.915 8 K CB 0.663 33.261 32.500 0.163 0.000 1.047 8 K HN 0.734 nan 8.250 nan 0.000 0.458 9 H N 3.058 121.903 119.070 -0.374 0.000 2.803 9 H HA -0.043 4.513 4.556 -0.000 0.000 0.330 9 H C 1.115 176.300 175.328 -0.239 0.000 1.057 9 H CA 0.404 56.037 56.048 -0.691 0.000 1.458 9 H CB 0.765 30.246 29.762 -0.468 0.000 1.470 9 H HN 0.814 nan 8.280 nan 0.000 0.560 10 H N 3.948 122.866 119.070 -0.254 0.000 2.400 10 H HA -0.194 4.362 4.556 -0.000 0.000 0.295 10 H C 1.730 177.146 175.328 0.147 0.000 1.118 10 H CA 1.949 58.056 56.048 0.099 0.000 1.256 10 H CB -0.456 29.376 29.762 0.117 0.000 1.365 10 H HN 0.564 nan 8.280 nan 0.000 0.502 11 A N 0.690 123.375 122.820 -0.225 0.000 2.076 11 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 11 A C 1.446 179.084 177.584 0.090 0.000 1.160 11 A CA 1.654 53.722 52.037 0.052 0.000 0.653 11 A CB -0.217 18.806 19.000 0.039 0.000 0.801 11 A HN 0.629 nan 8.150 nan 0.000 0.455 12 D N -0.658 119.797 120.400 0.092 0.000 2.349 12 D HA 0.204 4.844 4.640 -0.000 0.000 0.214 12 D C 0.405 176.748 176.300 0.072 0.000 1.063 12 D CA -0.078 53.959 54.000 0.063 0.000 0.847 12 D CB 0.047 40.875 40.800 0.046 0.000 0.933 12 D HN 0.383 nan 8.370 nan 0.000 0.513 13 L N 1.327 122.613 121.223 0.105 0.000 2.473 13 L HA 0.102 4.442 4.340 -0.000 0.000 0.268 13 L C 1.243 178.153 176.870 0.065 0.000 1.215 13 L CA 0.142 55.039 54.840 0.096 0.000 0.823 13 L CB 0.412 42.538 42.059 0.110 0.000 1.099 13 L HN -0.020 nan 8.230 nan 0.000 0.483 14 T N -1.627 112.956 114.554 0.048 0.000 2.944 14 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 14 T C 1.215 175.943 174.700 0.048 0.000 1.010 14 T CA -0.936 61.181 62.100 0.028 0.000 1.025 14 T CB 1.243 70.106 68.868 -0.007 0.000 1.079 14 T HN 0.445 nan 8.240 nan 0.000 0.516 15 L N 0.186 121.430 121.223 0.035 0.000 2.079 15 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 15 L C 2.487 179.404 176.870 0.078 0.000 1.081 15 L CA 1.397 56.264 54.840 0.044 0.000 0.752 15 L CB -0.617 41.445 42.059 0.005 0.000 0.896 15 L HN 0.637 nan 8.230 nan 0.000 0.433 16 K N 0.199 120.639 120.400 0.065 0.000 2.057 16 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 16 K C 1.884 178.625 176.600 0.235 0.000 1.050 16 K CA 1.035 57.397 56.287 0.124 0.000 0.935 16 K CB -0.375 32.167 32.500 0.070 0.000 0.715 16 K HN 0.231 nan 8.250 nan 0.000 0.439 17 E N 0.673 120.986 120.200 0.189 0.000 2.038 17 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 17 E C 1.916 178.634 176.600 0.197 0.000 1.000 17 E CA 1.000 57.568 56.400 0.281 0.000 0.803 17 E CB -0.159 29.645 29.700 0.174 0.000 0.750 17 E HN 0.164 nan 8.360 nan 0.000 0.448 18 L N 0.074 121.366 121.223 0.115 0.000 2.017 18 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 18 L C 2.381 179.284 176.870 0.055 0.000 1.073 18 L CA 1.545 56.407 54.840 0.036 0.000 0.745 18 L CB -0.332 41.753 42.059 0.045 0.000 0.894 18 L HN 0.275 nan 8.230 nan 0.000 0.432 19 Y N 0.307 120.605 120.300 -0.003 0.000 2.097 19 Y HA -0.358 4.192 4.550 0.000 0.000 0.282 19 Y C 2.551 178.431 175.900 -0.033 0.000 1.152 19 Y CA 2.146 60.237 58.100 -0.014 0.000 1.136 19 Y CB -0.321 38.144 38.460 0.008 0.000 0.975 19 Y HN 0.286 nan 8.280 nan 0.000 0.498 20 A N 0.342 123.250 122.820 0.146 0.000 1.908 20 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 20 A C 2.138 179.615 177.584 -0.177 0.000 1.181 20 A CA 2.123 54.160 52.037 -0.000 0.000 0.627 20 A CB -1.434 17.628 19.000 0.103 0.000 0.818 20 A HN 0.691 nan 8.150 nan 0.000 0.445 21 L N -1.857 119.265 121.223 -0.168 0.000 2.093 21 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 21 L C 2.084 178.700 176.870 -0.423 0.000 1.085 21 L CA 1.693 56.309 54.840 -0.372 0.000 0.755 21 L CB -0.608 41.230 42.059 -0.369 0.000 0.904 21 L HN 0.262 nan 8.230 nan 0.000 0.435 22 L N -0.626 120.415 121.223 -0.304 0.000 2.240 22 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 22 L C 2.865 179.564 176.870 -0.286 0.000 1.106 22 L CA 0.792 55.471 54.840 -0.270 0.000 0.793 22 L CB -0.595 41.328 42.059 -0.227 0.000 0.927 22 L HN 0.504 nan 8.230 nan 0.000 0.446 23 Q N 0.678 120.274 119.800 -0.341 0.000 2.046 23 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 23 Q C 2.245 178.098 176.000 -0.245 0.000 0.975 23 Q CA 1.775 57.385 55.803 -0.322 0.000 0.836 23 Q CB -0.214 28.322 28.738 -0.336 0.000 0.896 23 Q HN 0.418 nan 8.270 nan 0.000 0.428 24 L N 0.909 121.973 121.223 -0.264 0.000 2.093 24 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 24 L C 2.389 179.101 176.870 -0.264 0.000 1.085 24 L CA 1.562 56.248 54.840 -0.256 0.000 0.755 24 L CB -0.359 41.533 42.059 -0.280 0.000 0.904 24 L HN 0.065 nan 8.230 nan 0.000 0.435 25 R N -1.151 119.197 120.500 -0.254 0.000 2.081 25 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 25 R C 2.035 178.301 176.300 -0.056 0.000 1.131 25 R CA 1.888 57.903 56.100 -0.141 0.000 0.960 25 R CB -0.625 29.661 30.300 -0.024 0.000 0.856 25 R HN 0.414 nan 8.270 nan 0.000 0.436 26 T N 0.490 114.996 114.554 -0.081 0.000 2.777 26 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 26 T C 1.617 176.285 174.700 -0.054 0.000 1.040 26 T CA 1.239 63.316 62.100 -0.038 0.000 1.141 26 T CB -0.123 68.690 68.868 -0.092 0.000 0.868 26 T HN 0.398 nan 8.240 nan 0.000 0.444 27 E N 0.583 120.713 120.200 -0.117 0.000 2.118 27 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 27 E C 1.902 178.428 176.600 -0.124 0.000 0.992 27 E CA 1.245 57.576 56.400 -0.116 0.000 0.804 27 E CB 0.025 29.641 29.700 -0.140 0.000 0.741 27 E HN 0.340 nan 8.360 nan 0.000 0.458 28 V N -0.448 119.337 119.914 -0.215 0.000 2.521 28 V HA -0.061 4.059 4.120 -0.000 0.000 0.239 28 V C 1.936 177.935 176.094 -0.158 0.000 1.053 28 V CA 1.097 63.231 62.300 -0.277 0.000 1.073 28 V CB -0.577 30.925 31.823 -0.534 0.000 0.746 28 V HN 0.256 nan 8.190 nan 0.000 0.476 29 F N -0.210 119.780 119.950 0.067 0.000 2.325 29 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 29 F C 2.117 178.016 175.800 0.165 0.000 1.090 29 F CA 0.832 58.900 58.000 0.114 0.000 1.392 29 F CB -0.133 38.992 39.000 0.209 0.000 1.053 29 F HN -0.025 nan 8.300 nan 0.000 0.521 30 V N -1.487 118.607 119.914 0.301 0.000 2.627 30 V HA -0.076 4.044 4.120 -0.000 0.000 0.239 30 V C 1.876 178.036 176.094 0.111 0.000 1.077 30 V CA 0.671 63.108 62.300 0.229 0.000 1.103 30 V CB 0.104 32.017 31.823 0.151 0.000 0.802 30 V HN 0.025 nan 8.190 nan 0.000 0.482 31 V N 1.273 121.219 119.914 0.054 0.000 2.278 31 V HA -0.146 3.973 4.120 -0.000 0.000 0.238 31 V C 2.492 178.592 176.094 0.011 0.000 1.039 31 V CA 2.019 64.331 62.300 0.019 0.000 1.017 31 V CB -0.732 31.084 31.823 -0.011 0.000 0.657 31 V HN 0.798 nan 8.190 nan 0.000 0.462 32 E N 0.278 120.472 120.200 -0.010 0.000 2.265 32 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 32 E C 1.844 178.450 176.600 0.009 0.000 0.996 32 E CA 1.482 57.875 56.400 -0.013 0.000 0.832 32 E CB -0.237 29.440 29.700 -0.039 0.000 0.756 32 E HN 0.665 nan 8.360 nan 0.000 0.491 33 Q N 0.371 120.193 119.800 0.037 0.000 2.360 33 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 33 Q C -0.315 175.715 176.000 0.051 0.000 0.915 33 Q CA -0.002 55.835 55.803 0.058 0.000 0.943 33 Q CB 0.247 29.052 28.738 0.113 0.000 1.064 33 Q HN 0.170 nan 8.270 nan 0.000 0.511 34 K N -0.408 120.021 120.400 0.048 0.000 3.035 34 K HA -0.207 4.113 4.320 -0.000 0.000 0.262 34 K C -0.893 175.738 176.600 0.052 0.000 1.024 34 K CA 0.512 56.824 56.287 0.042 0.000 0.748 34 K CB -2.253 30.262 32.500 0.025 0.000 1.247 34 K HN 0.289 nan 8.250 nan 0.000 0.482 35 C N 1.784 121.133 119.300 0.083 0.000 2.294 35 C HA 0.357 4.817 4.460 -0.000 0.000 0.319 35 C C -2.189 172.917 174.990 0.194 0.000 1.164 35 C CA -2.146 56.925 59.018 0.089 0.000 1.497 35 C CB 0.175 27.919 27.740 0.008 0.000 2.061 35 C HN 0.241 nan 8.230 nan 0.000 0.438 36 P HA 0.146 nan 4.420 nan 0.000 0.237 36 P C -0.952 176.467 177.300 0.197 0.000 1.788 36 P CA 0.394 63.583 63.100 0.148 0.000 1.061 36 P CB -0.441 31.305 31.700 0.077 0.000 1.967 37 Y N -0.072 120.237 120.300 0.015 0.000 2.654 37 Y HA 0.641 5.191 4.550 0.000 0.000 0.327 37 Y C 0.340 176.244 175.900 0.007 0.000 1.122 37 Y CA -2.265 55.839 58.100 0.007 0.000 1.227 37 Y CB 0.198 38.659 38.460 0.003 0.000 1.370 37 Y HN -0.096 nan 8.280 nan 0.000 0.528 38 Q N 1.693 121.316 119.800 -0.296 0.000 2.664 38 Q HA 0.147 4.487 4.340 -0.000 0.000 0.223 38 Q C 0.719 176.294 176.000 -0.707 0.000 1.298 38 Q CA 0.307 55.883 55.803 -0.378 0.000 0.965 38 Q CB 0.276 28.927 28.738 -0.146 0.000 1.510 38 Q HN 0.793 nan 8.270 nan 0.000 0.567 39 E N 2.281 121.953 120.200 -0.881 0.000 2.085 39 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 39 E C -0.219 176.207 176.600 -0.290 0.000 0.994 39 E CA 1.020 57.005 56.400 -0.692 0.000 0.801 39 E CB 0.142 29.626 29.700 -0.360 0.000 0.743 39 E HN 0.422 nan 8.360 nan 0.000 0.453 40 V N 3.498 123.282 119.914 -0.217 0.000 2.229 40 V HA 0.027 4.147 4.120 -0.000 0.000 0.245 40 V C 0.272 176.309 176.094 -0.094 0.000 1.243 40 V CA 0.527 62.756 62.300 -0.117 0.000 1.176 40 V CB 0.076 31.843 31.823 -0.093 0.000 1.323 40 V HN 0.317 nan 8.190 nan 0.000 0.499 41 D N 2.229 122.587 120.400 -0.069 0.000 2.349 41 D HA 0.097 4.737 4.640 -0.000 0.000 0.224 41 D C 1.612 177.901 176.300 -0.018 0.000 1.029 41 D CA 0.773 54.750 54.000 -0.039 0.000 0.879 41 D CB 0.333 41.124 40.800 -0.015 0.000 0.906 41 D HN 0.626 nan 8.370 nan 0.000 0.528 42 G N 0.525 109.316 108.800 -0.015 0.000 2.205 42 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 42 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 42 G C 0.878 175.779 174.900 0.001 0.000 0.980 42 G CA 0.403 45.498 45.100 -0.008 0.000 0.632 42 G HN 0.438 nan 8.290 nan 0.000 0.533 43 L N 0.526 121.754 121.223 0.008 0.000 2.612 43 L HA 0.229 4.569 4.340 -0.000 0.000 0.230 43 L C 1.530 178.416 176.870 0.026 0.000 1.140 43 L CA 0.340 55.188 54.840 0.015 0.000 0.896 43 L CB -0.120 41.916 42.059 -0.039 0.000 1.065 43 L HN 0.088 nan 8.230 nan 0.000 0.447 44 D N 0.567 120.990 120.400 0.038 0.000 2.240 44 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 44 D C 1.446 177.726 176.300 -0.033 0.000 0.963 44 D CA 0.946 55.021 54.000 0.125 0.000 0.863 44 D CB 0.580 41.481 40.800 0.167 0.000 0.973 44 D HN 0.339 nan 8.370 nan 0.000 0.501 45 L N 1.473 122.543 121.223 -0.254 0.000 3.154 45 L HA 0.240 4.580 4.340 -0.000 0.000 0.266 45 L C -0.014 176.373 176.870 -0.804 0.000 1.300 45 L CA -0.402 53.994 54.840 -0.741 0.000 1.028 45 L CB 0.869 42.787 42.059 -0.236 0.000 1.412 45 L HN -0.215 nan 8.230 nan 0.000 0.564 46 V N -3.965 115.651 119.914 -0.498 0.000 2.919 46 V HA 0.937 5.057 4.120 -0.000 0.000 0.316 46 V C 1.122 177.277 176.094 0.101 0.000 1.077 46 V CA -0.030 62.204 62.300 -0.110 0.000 0.977 46 V CB 1.149 32.975 31.823 0.004 0.000 1.039 46 V HN 0.371 nan 8.190 nan 0.000 0.441 47 G N 1.738 110.641 108.800 0.171 0.000 2.700 47 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.350 47 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.350 47 G C 0.182 175.298 174.900 0.360 0.000 1.250 47 G CA 1.067 46.291 45.100 0.207 0.000 0.978 47 G HN 1.067 nan 8.290 nan 0.000 0.551 48 D N 1.099 121.686 120.400 0.312 0.000 2.891 48 D HA 0.309 4.949 4.640 -0.000 0.000 0.312 48 D C 0.946 177.460 176.300 0.358 0.000 1.354 48 D CA 0.655 54.879 54.000 0.373 0.000 0.838 48 D CB 0.289 41.441 40.800 0.587 0.000 1.117 48 D HN 0.663 nan 8.370 nan 0.000 0.473 49 T N -0.857 113.838 114.554 0.235 0.000 2.930 49 T HA 0.133 4.483 4.350 -0.000 0.000 0.306 49 T C -0.087 174.615 174.700 0.004 0.000 1.045 49 T CA 0.321 62.518 62.100 0.162 0.000 1.134 49 T CB 1.150 70.040 68.868 0.037 0.000 0.961 49 T HN 0.055 nan 8.240 nan 0.000 0.545 50 H N 0.949 119.974 119.070 -0.075 0.000 2.670 50 H HA 0.522 5.078 4.556 -0.000 0.000 0.361 50 H C -0.350 174.779 175.328 -0.333 0.000 1.169 50 H CA -0.658 55.326 56.048 -0.107 0.000 1.198 50 H CB 1.233 31.053 29.762 0.098 0.000 1.700 50 H HN 0.679 nan 8.280 nan 0.000 0.542 51 H N 1.979 121.177 119.070 0.214 0.000 2.646 51 H HA 0.190 4.746 4.556 -0.000 0.000 0.328 51 H C -0.659 174.765 175.328 0.160 0.000 0.998 51 H CA -0.613 55.543 56.048 0.181 0.000 1.225 51 H CB 1.920 31.866 29.762 0.308 0.000 1.457 51 H HN 0.289 nan 8.280 nan 0.000 0.505 55 W N 1.502 122.604 121.300 -0.329 0.000 2.509 55 W HA 0.895 5.555 4.660 0.000 0.000 0.351 55 W C 0.769 177.195 176.519 -0.154 0.000 1.107 55 W CA -0.269 56.971 57.345 -0.176 0.000 1.264 55 W CB 1.154 30.558 29.460 -0.093 0.000 1.312 55 W HN 0.674 nan 8.180 nan 0.000 0.608 56 R N 1.718 122.313 120.500 0.159 0.000 2.937 56 R HA 0.070 4.410 4.340 -0.000 0.000 0.273 56 R C -1.433 174.921 176.300 0.090 0.000 1.176 56 R CA -0.495 55.654 56.100 0.081 0.000 1.132 56 R CB 0.855 31.154 30.300 -0.002 0.000 1.270 56 R HN 0.670 nan 8.270 nan 0.000 0.425 57 D N 2.402 122.859 120.400 0.095 0.000 2.870 57 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 57 D C 0.859 177.232 176.300 0.121 0.000 1.147 57 D CA 2.358 56.406 54.000 0.080 0.000 0.757 57 D CB -0.840 39.987 40.800 0.044 0.000 1.091 57 D HN 1.058 nan 8.370 nan 0.000 0.429 58 G N -1.496 107.432 108.800 0.213 0.000 2.189 58 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 58 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 58 G C 0.210 175.344 174.900 0.390 0.000 0.975 58 G CA 0.647 45.937 45.100 0.317 0.000 0.644 58 G HN 0.443 nan 8.290 nan 0.000 0.537 59 Q N -0.219 119.689 119.800 0.179 0.000 2.309 59 Q HA 0.569 4.909 4.340 -0.000 0.000 0.264 59 Q C -0.220 175.543 176.000 -0.394 0.000 1.008 59 Q CA -0.863 54.894 55.803 -0.078 0.000 0.853 59 Q CB 1.603 30.299 28.738 -0.071 0.000 1.314 59 Q HN 0.256 nan 8.270 nan 0.000 0.448 60 L N 5.145 125.922 121.223 -0.743 0.000 2.290 60 L HA 0.204 4.544 4.340 -0.000 0.000 0.284 60 L C 0.362 176.935 176.870 -0.496 0.000 1.078 60 L CA 0.507 54.765 54.840 -0.970 0.000 0.815 60 L CB 0.417 41.852 42.059 -1.040 0.000 1.162 60 L HN 0.779 nan 8.230 nan 0.000 0.435 61 L N 4.604 125.576 121.223 -0.417 0.000 2.500 61 L HA 0.354 4.694 4.340 -0.000 0.000 0.219 61 L C 0.668 177.421 176.870 -0.195 0.000 1.057 61 L CA 0.173 54.858 54.840 -0.257 0.000 0.854 61 L CB 0.132 42.066 42.059 -0.208 0.000 1.078 61 L HN 0.699 nan 8.230 nan 0.000 0.480 62 A N -1.006 121.681 122.820 -0.222 0.000 2.498 62 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 62 A C -1.903 175.701 177.584 0.034 0.000 1.075 62 A CA -0.301 51.691 52.037 -0.075 0.000 0.714 62 A CB 1.936 20.907 19.000 -0.049 0.000 1.299 62 A HN 0.120 nan 8.150 nan 0.000 0.407 63 Y N 0.545 120.853 120.300 0.013 0.000 2.677 63 Y HA 0.597 5.146 4.550 -0.000 0.000 0.334 63 Y C -2.161 173.838 175.900 0.165 0.000 1.196 63 Y CA -0.961 57.190 58.100 0.085 0.000 1.059 63 Y CB 1.502 39.979 38.460 0.028 0.000 1.315 63 Y HN 1.513 nan 8.280 nan 0.000 0.455 64 L N 1.382 122.017 121.223 -0.980 0.000 2.789 64 L HA 0.629 4.969 4.340 -0.000 0.000 0.258 64 L C -2.020 174.429 176.870 -0.702 0.000 0.966 64 L CA -1.021 53.498 54.840 -0.536 0.000 0.916 64 L CB 1.920 43.918 42.059 -0.101 0.000 1.475 64 L HN 0.806 nan 8.230 nan 0.000 0.418 65 R N 1.539 121.913 120.500 -0.209 0.000 2.604 65 R HA 0.903 5.243 4.340 -0.000 0.000 0.287 65 R C -1.594 174.702 176.300 -0.008 0.000 0.970 65 R CA -0.777 55.296 56.100 -0.045 0.000 0.946 65 R CB 1.404 31.809 30.300 0.176 0.000 1.127 65 R HN 0.874 nan 8.270 nan 0.000 0.473 66 L N 5.254 126.487 121.223 0.016 0.000 2.345 66 L HA 0.366 4.706 4.340 -0.000 0.000 0.274 66 L C -1.191 175.725 176.870 0.077 0.000 0.999 66 L CA -0.961 53.943 54.840 0.106 0.000 0.849 66 L CB 1.582 43.820 42.059 0.297 0.000 1.220 66 L HN 0.415 nan 8.230 nan 0.000 0.422 67 L N 4.120 125.317 121.223 -0.044 0.000 2.276 67 L HA 0.267 4.607 4.340 -0.000 0.000 0.286 67 L C 0.432 177.162 176.870 -0.232 0.000 1.061 67 L CA -0.251 54.549 54.840 -0.067 0.000 0.807 67 L CB 0.942 42.866 42.059 -0.225 0.000 1.177 67 L HN 0.540 nan 8.230 nan 0.000 0.429 68 D N 5.149 125.410 120.400 -0.232 0.000 2.357 68 D HA 0.074 4.714 4.640 -0.000 0.000 0.242 68 D C -2.112 173.910 176.300 -0.463 0.000 1.153 68 D CA -1.244 52.311 54.000 -0.741 0.000 0.918 68 D CB 1.361 42.002 40.800 -0.265 0.000 1.181 68 D HN 0.357 nan 8.370 nan 0.000 0.435 69 P HA -0.107 nan 4.420 nan 0.000 0.225 69 P C 1.683 178.876 177.300 -0.179 0.000 1.156 69 P CA 0.669 63.585 63.100 -0.307 0.000 0.787 69 P CB 0.089 31.613 31.700 -0.293 0.000 0.802 70 V N -1.197 118.622 119.914 -0.158 0.000 2.453 70 V HA 0.016 4.136 4.120 -0.000 0.000 0.247 70 V C 2.610 178.618 176.094 -0.143 0.000 1.048 70 V CA 1.518 63.761 62.300 -0.094 0.000 1.049 70 V CB -1.557 30.252 31.823 -0.023 0.000 0.672 70 V HN -0.058 nan 8.190 nan 0.000 0.457 71 R N -0.424 119.927 120.500 -0.250 0.000 2.254 71 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 71 R C 0.257 176.180 176.300 -0.628 0.000 0.957 71 R CA 0.453 56.289 56.100 -0.439 0.000 1.024 71 R CB 0.054 30.017 30.300 -0.562 0.000 0.952 71 R HN 0.792 nan 8.270 nan 0.000 0.484 72 H N -0.024 118.991 119.070 -0.092 0.000 2.379 72 H HA 0.226 4.782 4.556 -0.000 0.000 0.229 72 H C -1.074 174.185 175.328 -0.114 0.000 1.423 72 H CA -0.591 55.398 56.048 -0.098 0.000 1.375 72 H CB 0.664 30.362 29.762 -0.106 0.000 1.592 72 H HN 0.109 nan 8.280 nan 0.000 0.507 73 E N 0.762 120.943 120.200 -0.031 0.000 2.320 73 E HA -0.204 4.146 4.350 -0.000 0.000 0.234 73 E C 1.192 177.751 176.600 -0.068 0.000 1.183 73 E CA 0.689 57.055 56.400 -0.055 0.000 0.713 73 E CB -1.490 28.167 29.700 -0.070 0.000 1.226 73 E HN 0.965 nan 8.360 nan 0.000 0.382 74 G N 0.448 109.206 108.800 -0.070 0.000 2.450 74 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.302 74 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.302 74 G C -0.018 174.841 174.900 -0.070 0.000 0.957 74 G CA 1.238 46.297 45.100 -0.069 0.000 1.005 74 G HN 0.394 nan 8.290 nan 0.000 0.514 75 Q N -1.686 118.059 119.800 -0.091 0.000 2.345 75 Q HA 0.524 4.864 4.340 -0.000 0.000 0.275 75 Q C -0.536 175.387 176.000 -0.127 0.000 1.063 75 Q CA -0.952 54.809 55.803 -0.069 0.000 0.819 75 Q CB 3.096 31.800 28.738 -0.057 0.000 1.356 75 Q HN 0.481 nan 8.270 nan 0.000 0.418 76 V N 2.629 122.470 119.914 -0.122 0.000 2.432 76 V HA 0.461 4.581 4.120 -0.000 0.000 0.275 76 V C -0.818 175.247 176.094 -0.048 0.000 1.043 76 V CA -0.116 62.042 62.300 -0.238 0.000 0.925 76 V CB 1.081 32.802 31.823 -0.171 0.000 0.985 76 V HN 0.526 nan 8.190 nan 0.000 0.466 77 V N 8.085 127.954 119.914 -0.076 0.000 2.435 77 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 77 V C 0.175 176.267 176.094 -0.003 0.000 1.030 77 V CA -0.523 61.781 62.300 0.006 0.000 0.881 77 V CB 1.535 33.340 31.823 -0.031 0.000 0.983 77 V HN 0.799 nan 8.190 nan 0.000 0.445 78 I N 3.848 124.419 120.570 0.002 0.000 2.336 78 I HA 0.743 4.913 4.170 -0.000 0.000 0.292 78 I C 0.747 176.826 176.117 -0.063 0.000 0.991 78 I CA 0.275 61.562 61.300 -0.022 0.000 1.227 78 I CB 1.542 39.514 38.000 -0.047 0.000 1.366 78 I HN 0.820 nan 8.210 nan 0.000 0.466 79 G N 3.999 112.785 108.800 -0.023 0.000 2.721 79 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 79 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 79 G C -0.568 174.380 174.900 0.080 0.000 1.383 79 G CA -0.693 44.399 45.100 -0.014 0.000 0.788 79 G HN 0.409 nan 8.290 nan 0.000 0.500 80 R N -1.560 118.991 120.500 0.086 0.000 3.502 80 R HA -0.145 4.195 4.340 -0.000 0.000 0.266 80 R C 0.385 176.996 176.300 0.518 0.000 1.077 80 R CA 0.521 56.815 56.100 0.323 0.000 0.718 80 R CB -2.755 27.869 30.300 0.540 0.000 1.120 80 R HN 0.544 nan 8.270 nan 0.000 0.457 81 V N 0.573 120.695 119.914 0.348 0.000 2.421 81 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 81 V C 0.940 177.284 176.094 0.416 0.000 1.031 81 V CA -0.020 62.466 62.300 0.310 0.000 1.032 81 V CB 1.273 33.230 31.823 0.224 0.000 1.009 81 V HN 0.145 nan 8.190 nan 0.000 0.477 82 V N 4.901 125.004 119.914 0.316 0.000 3.049 82 V HA 0.903 5.023 4.120 -0.000 0.000 0.309 82 V C -0.417 175.714 176.094 0.062 0.000 1.148 82 V CA -0.035 62.337 62.300 0.121 0.000 0.990 82 V CB 3.018 34.777 31.823 -0.107 0.000 1.039 82 V HN 0.997 nan 8.190 nan 0.000 0.430 83 S N 3.206 118.894 115.700 -0.020 0.000 2.547 83 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 83 S C -0.452 174.100 174.600 -0.080 0.000 1.118 83 S CA -0.279 57.906 58.200 -0.026 0.000 0.947 83 S CB 1.538 64.745 63.200 0.011 0.000 1.053 83 S HN 1.372 nan 8.310 nan 0.000 0.482 84 S N 2.206 117.848 115.700 -0.097 0.000 2.562 84 S HA 0.216 4.686 4.470 -0.000 0.000 0.281 84 S C 1.469 176.022 174.600 -0.079 0.000 1.333 84 S CA -0.044 58.090 58.200 -0.110 0.000 1.052 84 S CB 0.049 63.174 63.200 -0.125 0.000 0.884 84 S HN 0.840 nan 8.310 nan 0.000 0.506 85 S N 4.737 120.390 115.700 -0.078 0.000 2.368 85 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 85 S C 2.147 176.721 174.600 -0.043 0.000 1.044 85 S CA 1.325 59.490 58.200 -0.057 0.000 1.062 85 S CB -1.116 62.051 63.200 -0.056 0.000 0.931 85 S HN 1.019 nan 8.310 nan 0.000 0.440 86 A N 0.863 123.654 122.820 -0.047 0.000 2.245 86 A HA 0.324 4.644 4.320 -0.000 0.000 0.217 86 A C 1.292 178.859 177.584 -0.029 0.000 1.171 86 A CA 1.300 53.315 52.037 -0.037 0.000 0.688 86 A CB -0.579 18.395 19.000 -0.042 0.000 0.781 86 A HN 0.768 nan 8.150 nan 0.000 0.479 87 A N -0.308 122.494 122.820 -0.030 0.000 3.410 87 A HA 0.574 4.894 4.320 -0.000 0.000 0.276 87 A C 0.177 177.761 177.584 -0.000 0.000 0.995 87 A CA -0.659 51.370 52.037 -0.013 0.000 0.934 87 A CB 0.429 19.416 19.000 -0.021 0.000 1.191 87 A HN 0.379 nan 8.150 nan 0.000 0.511 92 L N 0.182 121.529 121.223 0.207 0.000 2.131 92 L HA 0.121 4.461 4.340 -0.000 0.000 0.206 92 L C 2.948 179.970 176.870 0.254 0.000 1.087 92 L CA 1.537 56.529 54.840 0.253 0.000 0.767 92 L CB -0.204 41.973 42.059 0.196 0.000 0.917 92 L HN 0.409 nan 8.230 nan 0.000 0.441 93 G N -0.681 108.254 108.800 0.225 0.000 2.503 93 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.221 93 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.221 93 G C 1.352 176.443 174.900 0.317 0.000 1.131 93 G CA 1.455 46.708 45.100 0.256 0.000 0.756 93 G HN 0.477 nan 8.290 nan 0.000 0.572 94 H N 0.036 119.250 119.070 0.239 0.000 2.395 94 H HA 0.094 4.650 4.556 0.000 0.000 0.299 94 H C 2.569 177.911 175.328 0.022 0.000 1.070 94 H CA 1.798 57.952 56.048 0.177 0.000 1.356 94 H CB -0.082 29.793 29.762 0.188 0.000 1.401 94 H HN 0.410 nan 8.280 nan 0.000 0.524 95 Q N -0.014 119.746 119.800 -0.066 0.000 2.224 95 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 95 Q C 0.685 176.473 176.000 -0.354 0.000 0.970 95 Q CA 0.354 56.013 55.803 -0.240 0.000 0.865 95 Q CB 0.200 28.945 28.738 0.012 0.000 0.922 95 Q HN 0.427 nan 8.270 nan 0.000 0.445 99 R N 0.631 120.915 120.500 -0.361 0.000 2.189 99 R HA 0.161 4.501 4.340 -0.000 0.000 0.218 99 R C 2.034 178.230 176.300 -0.173 0.000 1.074 99 R CA 1.112 57.022 56.100 -0.316 0.000 0.991 99 R CB 0.096 30.085 30.300 -0.519 0.000 0.883 99 R HN 0.181 nan 8.270 nan 0.000 0.457 100 A N 0.773 123.511 122.820 -0.136 0.000 1.861 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.212 100 A C 1.828 179.406 177.584 -0.010 0.000 1.199 100 A CA 0.664 52.677 52.037 -0.041 0.000 0.613 100 A CB -0.244 18.750 19.000 -0.010 0.000 0.846 100 A HN 0.074 nan 8.150 nan 0.000 0.446 101 L N 0.100 121.307 121.223 -0.027 0.000 2.187 101 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 101 L C 2.480 179.337 176.870 -0.021 0.000 1.100 101 L CA 1.942 56.786 54.840 0.007 0.000 0.765 101 L CB -1.130 40.923 42.059 -0.011 0.000 0.904 101 L HN 0.563 nan 8.230 nan 0.000 0.437 102 Q N -1.525 118.237 119.800 -0.064 0.000 2.172 102 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 102 Q C 2.203 178.152 176.000 -0.086 0.000 0.964 102 Q CA 1.328 57.085 55.803 -0.076 0.000 0.855 102 Q CB 0.068 28.743 28.738 -0.105 0.000 0.918 102 Q HN 0.526 nan 8.270 nan 0.000 0.444 103 A N 0.137 122.905 122.820 -0.086 0.000 1.970 103 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 103 A C 2.163 179.635 177.584 -0.187 0.000 1.170 103 A CA 1.162 53.113 52.037 -0.143 0.000 0.645 103 A CB -0.604 18.333 19.000 -0.104 0.000 0.816 103 A HN 0.446 nan 8.150 nan 0.000 0.447 104 A N 0.023 122.836 122.820 -0.012 0.000 1.972 104 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 104 A C 1.919 179.526 177.584 0.038 0.000 1.169 104 A CA 2.058 54.185 52.037 0.150 0.000 0.635 104 A CB -0.392 18.743 19.000 0.224 0.000 0.810 104 A HN 0.583 nan 8.150 nan 0.000 0.446 105 E N 0.282 120.464 120.200 -0.030 0.000 2.047 105 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 105 E C 2.188 178.729 176.600 -0.099 0.000 0.987 105 E CA 1.593 57.967 56.400 -0.044 0.000 0.799 105 E CB -0.187 29.485 29.700 -0.047 0.000 0.752 105 E HN 0.616 nan 8.360 nan 0.000 0.449 106 R N -0.039 120.363 120.500 -0.164 0.000 2.064 106 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 106 R C 2.702 178.817 176.300 -0.309 0.000 1.144 106 R CA 1.566 57.546 56.100 -0.199 0.000 0.932 106 R CB -0.758 29.418 30.300 -0.207 0.000 0.833 106 R HN 0.219 nan 8.270 nan 0.000 0.429 107 L N -0.472 120.411 121.223 -0.567 0.000 2.012 107 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 107 L C 0.980 177.259 176.870 -0.986 0.000 1.073 107 L CA 0.972 55.191 54.840 -1.036 0.000 0.748 107 L CB -0.173 40.676 42.059 -2.017 0.000 0.891 107 L HN 0.369 nan 8.230 nan 0.000 0.431 108 W N 0.199 121.473 121.300 -0.043 0.000 1.506 108 W HA 0.327 4.987 4.660 -0.000 0.000 0.296 108 W C -0.504 176.006 176.519 -0.016 0.000 0.847 108 W CA -1.685 55.648 57.345 -0.020 0.000 2.203 108 W CB -0.140 29.315 29.460 -0.009 0.000 2.219 108 W HN -0.133 nan 8.180 nan 0.000 0.464 109 L N 3.813 125.086 121.223 0.084 0.000 2.720 109 L HA -0.180 4.160 4.340 -0.000 0.000 0.289 109 L C 0.898 177.812 176.870 0.074 0.000 1.232 109 L CA 1.568 56.440 54.840 0.053 0.000 0.915 109 L CB 0.367 42.436 42.059 0.016 0.000 1.184 109 L HN 0.369 nan 8.230 nan 0.000 0.491 110 D N 1.543 121.977 120.400 0.056 0.000 3.059 110 D HA -0.194 4.446 4.640 -0.000 0.000 0.213 110 D C 0.089 176.424 176.300 0.059 0.000 1.144 110 D CA 1.561 55.588 54.000 0.045 0.000 0.975 110 D CB -1.736 39.082 40.800 0.031 0.000 1.125 110 D HN 0.735 nan 8.370 nan 0.000 0.412 111 T N 2.285 116.897 114.554 0.098 0.000 2.749 111 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 111 T C -1.995 172.750 174.700 0.075 0.000 0.936 111 T CA -1.065 61.090 62.100 0.091 0.000 1.060 111 T CB 1.683 70.632 68.868 0.134 0.000 0.904 111 T HN 0.003 nan 8.240 nan 0.000 0.500 112 P HA 0.130 nan 4.420 nan 0.000 0.267 112 P C -0.756 176.599 177.300 0.091 0.000 1.200 112 P CA -0.222 62.910 63.100 0.055 0.000 0.772 112 P CB 0.569 32.300 31.700 0.051 0.000 0.855 113 V N 3.668 123.657 119.914 0.125 0.000 2.547 113 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 113 V C -0.325 176.011 176.094 0.402 0.000 1.040 113 V CA -0.456 61.983 62.300 0.232 0.000 0.913 113 V CB 1.289 33.273 31.823 0.268 0.000 0.992 113 V HN 0.569 nan 8.190 nan 0.000 0.449 114 Y N 5.135 125.545 120.300 0.183 0.000 2.576 114 Y HA 0.844 5.394 4.550 0.000 0.000 0.346 114 Y C -1.219 174.658 175.900 -0.039 0.000 1.018 114 Y CA -1.096 57.076 58.100 0.120 0.000 1.050 114 Y CB 2.002 40.487 38.460 0.042 0.000 1.280 114 Y HN 0.590 nan 8.280 nan 0.000 0.474 115 L N 1.864 122.706 121.223 -0.633 0.000 2.653 115 L HA 0.530 4.870 4.340 -0.000 0.000 0.257 115 L C -1.623 174.849 176.870 -0.663 0.000 0.969 115 L CA -0.665 53.865 54.840 -0.517 0.000 0.869 115 L CB 1.074 42.767 42.059 -0.609 0.000 1.439 115 L HN 0.641 nan 8.230 nan 0.000 0.414 116 S N 0.961 116.467 115.700 -0.323 0.000 2.480 116 S HA 0.951 5.421 4.470 -0.000 0.000 0.286 116 S C -0.239 174.156 174.600 -0.343 0.000 1.180 116 S CA 0.478 58.573 58.200 -0.175 0.000 1.075 116 S CB 0.903 64.177 63.200 0.123 0.000 0.996 116 S HN 1.534 nan 8.310 nan 0.000 0.487 117 A N 4.001 126.573 122.820 -0.414 0.000 2.569 117 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 117 A C -1.153 176.046 177.584 -0.642 0.000 1.136 117 A CA -0.935 50.773 52.037 -0.549 0.000 0.710 117 A CB 1.008 19.694 19.000 -0.524 0.000 1.303 117 A HN 0.804 nan 8.150 nan 0.000 0.413 118 Q N 0.513 119.910 119.800 -0.672 0.000 2.314 118 Q HA 0.421 4.761 4.340 -0.000 0.000 0.258 118 Q C 1.109 176.885 176.000 -0.373 0.000 0.954 118 Q CA 0.172 55.652 55.803 -0.539 0.000 0.890 118 Q CB 1.246 29.672 28.738 -0.520 0.000 1.210 118 Q HN 0.907 nan 8.270 nan 0.000 0.410 119 A N 2.731 125.438 122.820 -0.189 0.000 2.131 119 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 119 A C 1.590 179.143 177.584 -0.051 0.000 1.158 119 A CA 2.087 54.064 52.037 -0.099 0.000 0.665 119 A CB -0.764 18.212 19.000 -0.041 0.000 0.795 119 A HN 0.968 nan 8.150 nan 0.000 0.460 120 H N -0.635 118.426 119.070 -0.016 0.000 2.343 120 H HA 0.123 4.679 4.556 -0.000 0.000 0.303 120 H C 1.036 176.366 175.328 0.004 0.000 1.068 120 H CA 1.031 57.075 56.048 -0.007 0.000 1.359 120 H CB -0.823 28.929 29.762 -0.016 0.000 1.402 120 H HN 0.369 nan 8.280 nan 0.000 0.515 121 L N 0.525 121.490 121.223 -0.429 0.000 2.855 121 L HA 0.271 4.611 4.340 -0.000 0.000 0.245 121 L C 1.702 178.572 176.870 -0.000 0.000 1.276 121 L CA 0.359 55.107 54.840 -0.153 0.000 1.118 121 L CB -0.684 41.185 42.059 -0.315 0.000 1.444 121 L HN 0.395 nan 8.230 nan 0.000 0.440 122 Q N 1.212 121.030 119.800 0.030 0.000 2.020 122 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 122 Q C 2.255 178.333 176.000 0.131 0.000 0.974 122 Q CA 1.738 57.602 55.803 0.101 0.000 0.829 122 Q CB 0.096 28.860 28.738 0.043 0.000 0.894 122 Q HN 0.718 nan 8.270 nan 0.000 0.433 123 A N 0.103 122.974 122.820 0.084 0.000 1.940 123 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 123 A C 1.888 179.497 177.584 0.042 0.000 1.176 123 A CA 1.552 53.624 52.037 0.058 0.000 0.631 123 A CB -1.094 17.931 19.000 0.041 0.000 0.814 123 A HN 0.703 nan 8.150 nan 0.000 0.446 124 Y N -0.868 119.377 120.300 -0.091 0.000 2.165 124 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 124 Y C 1.987 177.782 175.900 -0.174 0.000 1.155 124 Y CA 2.141 60.131 58.100 -0.184 0.000 1.164 124 Y CB -0.431 37.849 38.460 -0.300 0.000 0.978 124 Y HN 0.371 nan 8.280 nan 0.000 0.513 125 Y N -0.210 120.201 120.300 0.185 0.000 2.516 125 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 125 Y C 2.507 178.519 175.900 0.187 0.000 1.131 125 Y CA 0.817 59.027 58.100 0.183 0.000 1.281 125 Y CB -0.779 37.725 38.460 0.074 0.000 1.013 125 Y HN 0.222 nan 8.280 nan 0.000 0.554 126 G N -0.300 108.598 108.800 0.163 0.000 2.534 126 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 126 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 126 G C 1.693 176.550 174.900 -0.072 0.000 1.128 126 G CA 0.061 45.212 45.100 0.086 0.000 0.784 126 G HN 0.297 nan 8.290 nan 0.000 0.542 127 R N -0.874 119.456 120.500 -0.282 0.000 2.237 127 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 127 R C 0.438 176.292 176.300 -0.744 0.000 1.080 127 R CA 0.684 56.426 56.100 -0.596 0.000 0.995 127 R CB -0.082 29.631 30.300 -0.979 0.000 0.875 127 R HN 0.495 nan 8.270 nan 0.000 0.462 128 Y N -1.022 119.295 120.300 0.028 0.000 2.716 128 Y HA 0.322 4.872 4.550 0.000 0.000 0.260 128 Y C 1.143 176.993 175.900 -0.084 0.000 1.141 128 Y CA -0.226 57.897 58.100 0.037 0.000 1.168 128 Y CB 0.969 39.525 38.460 0.159 0.000 1.189 128 Y HN 0.152 nan 8.280 nan 0.000 0.549 129 G N -0.343 108.444 108.800 -0.022 0.000 2.141 129 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 129 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 129 G C -0.235 174.520 174.900 -0.241 0.000 0.982 129 G CA -0.431 44.578 45.100 -0.152 0.000 0.662 129 G HN 0.193 nan 8.290 nan 0.000 0.527 130 F N 0.135 120.122 119.950 0.062 0.000 2.404 130 F HA 0.633 5.160 4.527 -0.000 0.000 0.345 130 F C 0.681 176.495 175.800 0.024 0.000 1.110 130 F CA -0.780 57.244 58.000 0.039 0.000 1.130 130 F CB 1.889 40.917 39.000 0.047 0.000 1.129 130 F HN -0.013 nan 8.300 nan 0.000 0.500 131 V N 2.730 122.750 119.914 0.175 0.000 2.628 131 V HA 0.684 4.804 4.120 -0.000 0.000 0.306 131 V C -0.052 176.101 176.094 0.098 0.000 1.045 131 V CA -1.299 61.065 62.300 0.108 0.000 0.905 131 V CB 1.701 33.563 31.823 0.066 0.000 0.997 131 V HN 0.892 nan 8.190 nan 0.000 0.436 132 A N 3.027 125.890 122.820 0.073 0.000 2.450 132 A HA 0.504 4.824 4.320 -0.000 0.000 0.255 132 A C 0.680 178.309 177.584 0.074 0.000 1.096 132 A CA 0.329 52.401 52.037 0.057 0.000 0.778 132 A CB 0.593 19.622 19.000 0.048 0.000 1.031 132 A HN 1.537 nan 8.150 nan 0.000 0.494 133 V N 0.353 120.325 119.914 0.096 0.000 3.502 133 V HA 0.229 4.349 4.120 -0.000 0.000 0.288 133 V C 0.698 176.864 176.094 0.120 0.000 1.461 133 V CA 0.941 63.309 62.300 0.114 0.000 1.029 133 V CB -0.989 30.926 31.823 0.153 0.000 0.843 133 V HN 1.004 nan 8.190 nan 0.000 0.438 134 T N -2.068 112.570 114.554 0.139 0.000 2.905 134 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 134 T C -0.333 174.452 174.700 0.141 0.000 1.031 134 T CA -0.365 61.827 62.100 0.152 0.000 1.002 134 T CB 2.607 71.612 68.868 0.227 0.000 1.200 134 T HN 0.261 nan 8.240 nan 0.000 0.560 135 E N -0.519 119.772 120.200 0.152 0.000 2.322 135 E HA 0.494 4.844 4.350 -0.000 0.000 0.257 135 E C -0.713 175.994 176.600 0.178 0.000 1.155 135 E CA -0.709 55.768 56.400 0.128 0.000 0.936 135 E CB 1.195 30.959 29.700 0.106 0.000 1.130 135 E HN 0.573 nan 8.360 nan 0.000 0.465 136 V N 2.982 122.958 119.914 0.104 0.000 2.583 136 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 136 V C -1.173 174.979 176.094 0.096 0.000 1.051 136 V CA 0.137 62.458 62.300 0.036 0.000 1.010 136 V CB -0.162 31.659 31.823 -0.003 0.000 0.988 136 V HN 0.613 nan 8.190 nan 0.000 0.478 137 Y N 4.668 124.985 120.300 0.029 0.000 2.609 137 Y HA 0.787 5.337 4.550 0.000 0.000 0.342 137 Y C -1.363 174.521 175.900 -0.025 0.000 1.058 137 Y CA -1.918 56.184 58.100 0.004 0.000 1.055 137 Y CB 1.130 39.592 38.460 0.003 0.000 1.292 137 Y HN 0.373 nan 8.280 nan 0.000 0.476 138 L N 2.914 124.190 121.223 0.088 0.000 2.276 138 L HA 0.397 4.737 4.340 -0.000 0.000 0.286 138 L C -0.048 176.778 176.870 -0.075 0.000 1.061 138 L CA -0.483 54.326 54.840 -0.052 0.000 0.807 138 L CB 0.838 42.882 42.059 -0.026 0.000 1.177 138 L HN 0.695 nan 8.230 nan 0.000 0.429 139 E N 3.724 123.709 120.200 -0.359 0.000 2.145 139 E HA 0.115 4.465 4.350 -0.000 0.000 0.270 139 E C -0.675 175.718 176.600 -0.345 0.000 0.906 139 E CA -0.282 55.870 56.400 -0.414 0.000 0.761 139 E CB 0.908 30.048 29.700 -0.932 0.000 1.116 139 E HN 0.569 nan 8.360 nan 0.000 0.408 140 D N 4.232 124.515 120.400 -0.195 0.000 2.706 140 D HA -0.251 4.389 4.640 -0.000 0.000 0.230 140 D C 0.019 176.251 176.300 -0.115 0.000 1.184 140 D CA 1.520 55.435 54.000 -0.142 0.000 0.628 140 D CB -0.440 40.251 40.800 -0.182 0.000 1.019 140 D HN 0.836 nan 8.370 nan 0.000 0.415 141 D N -1.737 118.604 120.400 -0.099 0.000 2.946 141 D HA -0.250 4.390 4.640 -0.000 0.000 0.202 141 D C -0.042 176.217 176.300 -0.068 0.000 1.068 141 D CA 1.152 55.112 54.000 -0.067 0.000 1.011 141 D CB -0.405 40.372 40.800 -0.039 0.000 1.105 141 D HN 0.488 nan 8.370 nan 0.000 0.425 142 I N 0.987 121.490 120.570 -0.112 0.000 2.339 142 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 142 I C -2.251 173.822 176.117 -0.072 0.000 0.994 142 I CA -2.501 58.771 61.300 -0.046 0.000 1.191 142 I CB 1.119 39.144 38.000 0.042 0.000 1.343 142 I HN -0.213 nan 8.210 nan 0.000 0.458 143 P HA 0.004 nan 4.420 nan 0.000 0.260 143 P C -0.989 176.368 177.300 0.094 0.000 1.185 143 P CA 0.752 63.847 63.100 -0.008 0.000 0.763 143 P CB -0.021 31.684 31.700 0.009 0.000 0.776 144 H N 1.940 120.748 119.070 -0.436 0.000 2.864 144 H HA 0.716 5.272 4.556 -0.000 0.000 0.354 144 H C -0.379 174.455 175.328 -0.824 0.000 1.208 144 H CA -1.191 54.501 56.048 -0.594 0.000 1.191 144 H CB 2.730 32.100 29.762 -0.654 0.000 1.889 144 H HN 0.318 nan 8.280 nan 0.000 0.574 145 I N 0.242 120.541 120.570 -0.451 0.000 2.775 145 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 145 I C -0.397 175.719 176.117 -0.002 0.000 1.287 145 I CA -0.383 60.800 61.300 -0.195 0.000 1.029 145 I CB 1.994 39.936 38.000 -0.096 0.000 1.282 145 I HN 0.729 nan 8.210 nan 0.000 0.426 149 R N 1.975 122.467 120.500 -0.013 0.000 2.480 149 R HA 0.778 5.118 4.340 -0.000 0.000 0.306 149 R C -0.553 175.673 176.300 -0.123 0.000 0.958 149 R CA -0.348 55.573 56.100 -0.298 0.000 0.861 149 R CB 1.819 31.564 30.300 -0.925 0.000 1.171 149 R HN 0.873 nan 8.270 nan 0.000 0.445 150 A N 0.000 122.771 122.820 -0.081 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 150 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486