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 1tn5_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKPFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.674 174.700 -0.043 0.000 1.109 5 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 5 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 6 G N 3.305 112.040 108.800 -0.109 0.000 2.283 6 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.280 6 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.280 6 G C 0.009 175.027 174.900 0.196 0.000 1.029 6 G CA 0.398 45.461 45.100 -0.062 0.000 0.840 6 G HN 0.629 nan 8.290 nan 0.000 0.505 7 R N -0.328 120.301 120.500 0.215 0.000 2.640 7 R HA 0.171 4.510 4.340 -0.002 0.000 0.270 7 R C -1.192 175.296 176.300 0.314 0.000 1.024 7 R CA -0.844 55.396 56.100 0.234 0.000 1.085 7 R CB 0.385 30.813 30.300 0.213 0.000 0.963 7 R HN 0.050 nan 8.270 nan 0.000 0.426 8 P HA -0.202 nan 4.420 nan 0.000 0.229 8 P C 0.406 177.733 177.300 0.045 0.000 1.147 8 P CA 1.270 64.433 63.100 0.104 0.000 0.766 8 P CB 0.137 31.897 31.700 0.100 0.000 0.775 9 E N -1.619 118.651 120.200 0.117 0.000 2.630 9 E HA -0.019 4.330 4.350 -0.002 0.000 0.218 9 E C 1.323 177.940 176.600 0.027 0.000 0.977 9 E CA -0.236 56.238 56.400 0.122 0.000 1.038 9 E CB -1.147 28.723 29.700 0.284 0.000 1.051 9 E HN 0.466 nan 8.360 nan 0.000 0.487 10 W N 1.184 122.472 121.300 -0.020 0.000 2.465 10 W HA 0.014 4.673 4.660 -0.001 0.000 0.268 10 W C 1.464 177.914 176.519 -0.115 0.000 1.242 10 W CA 0.300 57.622 57.345 -0.039 0.000 1.248 10 W CB -0.772 28.668 29.460 -0.033 0.000 1.118 10 W HN 0.064 nan 8.180 nan 0.000 0.587 11 I N 0.420 120.321 120.570 -1.116 0.000 2.286 11 I HA -0.213 3.956 4.170 -0.002 0.000 0.248 11 I C 1.995 177.680 176.117 -0.720 0.000 1.115 11 I CA 2.016 62.549 61.300 -1.279 0.000 1.392 11 I CB -0.417 36.612 38.000 -1.618 0.000 1.065 11 I HN -0.080 nan 8.210 nan 0.000 0.418 12 W N -0.230 120.966 121.300 -0.174 0.000 2.576 12 W HA -0.034 4.625 4.660 -0.002 0.000 0.270 12 W C 2.129 178.660 176.519 0.020 0.000 1.255 12 W CA -0.591 56.717 57.345 -0.062 0.000 1.314 12 W CB -0.159 29.285 29.460 -0.026 0.000 1.101 12 W HN 0.122 nan 8.180 nan 0.000 0.595 13 L N 0.528 121.886 121.223 0.226 0.000 2.072 13 L HA -0.015 4.324 4.340 -0.002 0.000 0.205 13 L C 2.463 179.444 176.870 0.185 0.000 1.079 13 L CA 1.854 56.852 54.840 0.262 0.000 0.752 13 L CB -1.777 40.385 42.059 0.172 0.000 0.906 13 L HN 0.012 nan 8.230 nan 0.000 0.436 14 A N -1.460 121.443 122.820 0.137 0.000 2.066 14 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 14 A C 2.311 179.928 177.584 0.055 0.000 1.157 14 A CA 0.931 53.038 52.037 0.116 0.000 0.670 14 A CB -0.440 18.677 19.000 0.195 0.000 0.804 14 A HN 0.373 nan 8.150 nan 0.000 0.453 15 L N -1.326 119.917 121.223 0.032 0.000 2.307 15 L HA 0.080 4.419 4.340 -0.002 0.000 0.211 15 L C 2.382 179.233 176.870 -0.032 0.000 1.099 15 L CA 0.952 55.809 54.840 0.029 0.000 0.816 15 L CB -0.269 41.847 42.059 0.094 0.000 0.952 15 L HN 0.441 nan 8.230 nan 0.000 0.455 16 G N -1.172 107.540 108.800 -0.148 0.000 2.394 16 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.215 16 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.215 16 G C 1.422 176.060 174.900 -0.437 0.000 1.165 16 G CA 1.006 45.780 45.100 -0.544 0.000 0.784 16 G HN 0.275 nan 8.290 nan 0.000 0.535 17 T N 1.809 116.242 114.554 -0.201 0.000 2.746 17 T HA -0.031 4.318 4.350 -0.002 0.000 0.267 17 T C 2.807 177.647 174.700 0.233 0.000 1.039 17 T CA 1.573 63.683 62.100 0.017 0.000 1.142 17 T CB -0.349 68.505 68.868 -0.023 0.000 0.866 17 T HN 0.351 nan 8.240 nan 0.000 0.444 18 A N 1.137 124.030 122.820 0.123 0.000 1.898 18 A HA 0.049 4.368 4.320 -0.002 0.000 0.216 18 A C 2.315 179.942 177.584 0.072 0.000 1.181 18 A CA 1.131 53.241 52.037 0.121 0.000 0.620 18 A CB -0.752 18.289 19.000 0.069 0.000 0.819 18 A HN 0.471 nan 8.150 nan 0.000 0.442 19 L N -1.161 120.080 121.223 0.030 0.000 2.109 19 L HA -0.142 4.196 4.340 -0.002 0.000 0.207 19 L C 2.742 179.629 176.870 0.028 0.000 1.086 19 L CA 0.806 55.654 54.840 0.012 0.000 0.760 19 L CB -0.508 41.551 42.059 0.000 0.000 0.910 19 L HN 0.319 nan 8.230 nan 0.000 0.437 20 M N -0.213 119.427 119.600 0.066 0.000 2.175 20 M HA -0.063 4.416 4.480 -0.002 0.000 0.264 20 M C 2.378 178.728 176.300 0.083 0.000 1.063 20 M CA 1.709 57.089 55.300 0.134 0.000 1.119 20 M CB -1.686 31.045 32.600 0.220 0.000 1.377 20 M HN 0.272 nan 8.290 nan 0.000 0.415 21 G N 0.176 109.018 108.800 0.071 0.000 2.402 21 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.216 21 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.216 21 G C 1.724 176.484 174.900 -0.232 0.000 1.162 21 G CA 0.367 45.243 45.100 -0.374 0.000 0.777 21 G HN 0.372 nan 8.290 nan 0.000 0.539 22 L N 0.708 121.864 121.223 -0.112 0.000 2.017 22 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 22 L C 3.183 179.957 176.870 -0.159 0.000 1.073 22 L CA 1.137 55.911 54.840 -0.111 0.000 0.745 22 L CB -0.681 41.332 42.059 -0.077 0.000 0.894 22 L HN 0.334 nan 8.230 nan 0.000 0.432 23 G N -1.087 107.603 108.800 -0.184 0.000 2.422 23 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 23 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 23 G C 1.566 176.164 174.900 -0.503 0.000 1.146 23 G CA 1.207 46.054 45.100 -0.422 0.000 0.769 23 G HN 0.272 nan 8.290 nan 0.000 0.547 24 T N 1.467 115.926 114.554 -0.159 0.000 2.708 24 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 24 T C 2.428 177.098 174.700 -0.050 0.000 1.037 24 T CA 1.057 63.141 62.100 -0.027 0.000 1.146 24 T CB -0.236 68.588 68.868 -0.074 0.000 0.865 24 T HN 0.169 nan 8.240 nan 0.000 0.435 25 L N -0.356 120.803 121.223 -0.106 0.000 2.046 25 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 25 L C 2.440 179.307 176.870 -0.006 0.000 1.077 25 L CA 1.476 56.281 54.840 -0.059 0.000 0.747 25 L CB -0.643 41.372 42.059 -0.073 0.000 0.896 25 L HN 0.267 nan 8.230 nan 0.000 0.432 26 Y N 0.450 120.639 120.300 -0.186 0.000 2.200 26 Y HA -0.239 4.310 4.550 -0.002 0.000 0.290 26 Y C 2.274 178.181 175.900 0.012 0.000 1.137 26 Y CA 1.148 59.160 58.100 -0.148 0.000 1.163 26 Y CB -0.364 37.934 38.460 -0.269 0.000 0.988 26 Y HN -0.028 nan 8.280 nan 0.000 0.518 27 F N -0.340 119.540 119.950 -0.118 0.000 2.186 27 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 27 F C 2.498 178.243 175.800 -0.090 0.000 1.090 27 F CA 0.853 58.773 58.000 -0.132 0.000 1.307 27 F CB -1.346 37.690 39.000 0.059 0.000 1.019 27 F HN 0.121 nan 8.300 nan 0.000 0.489 28 L N -0.325 120.974 121.223 0.128 0.000 2.012 28 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 28 L C 2.246 179.099 176.870 -0.029 0.000 1.073 28 L CA 1.248 56.118 54.840 0.050 0.000 0.748 28 L CB -0.333 41.745 42.059 0.031 0.000 0.891 28 L HN -0.050 nan 8.230 nan 0.000 0.431 29 V N -0.233 119.655 119.914 -0.044 0.000 2.515 29 V HA -0.269 3.850 4.120 -0.002 0.000 0.250 29 V C 2.419 178.437 176.094 -0.127 0.000 1.058 29 V CA 1.900 64.164 62.300 -0.060 0.000 1.064 29 V CB -0.566 31.251 31.823 -0.010 0.000 0.675 29 V HN 0.448 nan 8.190 nan 0.000 0.461 30 K N 0.306 120.580 120.400 -0.210 0.000 2.228 30 K HA -0.040 4.279 4.320 -0.002 0.000 0.202 30 K C 2.033 178.301 176.600 -0.553 0.000 1.051 30 K CA 1.200 57.301 56.287 -0.310 0.000 0.960 30 K CB -0.213 32.048 32.500 -0.397 0.000 0.743 30 K HN 0.488 nan 8.250 nan 0.000 0.458 31 G N 0.272 108.753 108.800 -0.532 0.000 2.492 31 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.214 31 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.214 31 G C 1.297 175.965 174.900 -0.387 0.000 1.147 31 G CA -0.054 44.571 45.100 -0.793 0.000 0.809 31 G HN 0.146 nan 8.290 nan 0.000 0.533 32 M N 1.056 120.529 119.600 -0.211 0.000 2.595 32 M HA 0.123 4.602 4.480 -0.002 0.000 0.248 32 M C 2.286 178.517 176.300 -0.116 0.000 1.119 32 M CA 0.679 55.906 55.300 -0.122 0.000 1.079 32 M CB 0.465 33.023 32.600 -0.069 0.000 1.472 32 M HN 0.278 nan 8.290 nan 0.000 0.501 33 G N 0.162 108.869 108.800 -0.154 0.000 3.088 33 G HA2 0.261 4.220 3.960 -0.002 0.000 0.217 33 G HA3 0.261 4.220 3.960 -0.002 0.000 0.217 33 G C 0.341 175.178 174.900 -0.105 0.000 1.159 33 G CA -0.137 44.901 45.100 -0.104 0.000 0.760 33 G HN 0.219 nan 8.290 nan 0.000 0.550 34 V N 1.630 121.442 119.914 -0.169 0.000 2.498 34 V HA 0.334 4.453 4.120 -0.002 0.000 0.279 34 V C 1.400 177.459 176.094 -0.059 0.000 1.048 34 V CA 0.264 62.490 62.300 -0.123 0.000 0.967 34 V CB 1.387 33.075 31.823 -0.224 0.000 0.988 34 V HN 0.257 nan 8.190 nan 0.000 0.473 35 S N 1.348 117.043 115.700 -0.008 0.000 2.503 35 S HA -0.026 4.443 4.470 -0.002 0.000 0.217 35 S C 0.776 175.386 174.600 0.017 0.000 0.999 35 S CA 0.201 58.405 58.200 0.006 0.000 0.914 35 S CB -0.114 63.100 63.200 0.023 0.000 0.782 35 S HN 0.808 nan 8.310 nan 0.000 0.520 36 D N 3.524 123.938 120.400 0.024 0.000 2.346 36 D HA 0.204 4.843 4.640 -0.002 0.000 0.267 36 D C -1.525 174.777 176.300 0.003 0.000 1.320 36 D CA -1.989 52.026 54.000 0.024 0.000 0.951 36 D CB 1.239 42.046 40.800 0.011 0.000 1.079 36 D HN 0.080 nan 8.370 nan 0.000 0.509 37 P HA -0.151 nan 4.420 nan 0.000 0.216 37 P C 0.803 178.104 177.300 0.002 0.000 1.154 37 P CA 0.963 64.067 63.100 0.006 0.000 0.865 37 P CB 0.267 31.971 31.700 0.007 0.000 0.789 38 D N -1.752 118.651 120.400 0.006 0.000 2.392 38 D HA -0.000 4.639 4.640 -0.002 0.000 0.228 38 D C 1.523 177.834 176.300 0.019 0.000 1.003 38 D CA 0.730 54.733 54.000 0.006 0.000 0.917 38 D CB 0.031 40.849 40.800 0.031 0.000 0.890 38 D HN 0.143 nan 8.370 nan 0.000 0.532 39 A N 0.204 123.030 122.820 0.010 0.000 2.140 39 A HA 0.001 4.320 4.320 -0.002 0.000 0.209 39 A C 2.022 179.709 177.584 0.172 0.000 1.181 39 A CA -0.022 52.047 52.037 0.053 0.000 0.824 39 A CB 0.287 19.212 19.000 -0.125 0.000 0.879 39 A HN -0.082 nan 8.150 nan 0.000 0.480 40 K N 0.550 121.013 120.400 0.105 0.000 2.020 40 K HA -0.128 4.191 4.320 -0.002 0.000 0.212 40 K C -0.704 175.942 176.600 0.076 0.000 1.050 40 K CA 1.716 58.073 56.287 0.116 0.000 0.929 40 K CB -1.869 30.655 32.500 0.039 0.000 0.714 40 K HN 0.263 nan 8.250 nan 0.000 0.443 41 P HA -0.184 nan 4.420 nan 0.000 0.219 41 P C 1.541 178.739 177.300 -0.169 0.000 1.161 41 P CA 1.497 64.496 63.100 -0.168 0.000 0.909 41 P CB -0.205 31.287 31.700 -0.346 0.000 0.793 42 F N -3.006 116.895 119.950 -0.081 0.000 2.134 42 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 42 F C 2.461 178.135 175.800 -0.211 0.000 1.097 42 F CA 1.335 59.231 58.000 -0.173 0.000 1.264 42 F CB -1.552 37.259 39.000 -0.315 0.000 1.001 42 F HN -0.063 nan 8.300 nan 0.000 0.479 43 Y N -0.394 119.967 120.300 0.101 0.000 2.263 43 Y HA -0.071 4.478 4.550 -0.002 0.000 0.292 43 Y C 2.464 178.377 175.900 0.021 0.000 1.130 43 Y CA 0.891 59.002 58.100 0.019 0.000 1.179 43 Y CB -1.114 37.342 38.460 -0.007 0.000 0.998 43 Y HN 0.005 nan 8.280 nan 0.000 0.532 44 A N -0.030 122.890 122.820 0.166 0.000 1.898 44 A HA -0.125 4.193 4.320 -0.002 0.000 0.216 44 A C 2.089 179.723 177.584 0.083 0.000 1.181 44 A CA 1.576 53.674 52.037 0.102 0.000 0.620 44 A CB -0.729 18.306 19.000 0.059 0.000 0.819 44 A HN 0.307 nan 8.150 nan 0.000 0.442 45 I N 0.163 120.770 120.570 0.061 0.000 2.202 45 I HA -0.148 4.021 4.170 -0.002 0.000 0.242 45 I C 2.440 178.607 176.117 0.084 0.000 1.091 45 I CA 1.908 63.246 61.300 0.064 0.000 1.368 45 I CB -1.991 36.038 38.000 0.050 0.000 1.058 45 I HN 0.216 nan 8.210 nan 0.000 0.410 46 T N 0.446 115.041 114.554 0.068 0.000 2.867 46 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 46 T C 1.836 176.579 174.700 0.072 0.000 1.057 46 T CA 1.683 63.793 62.100 0.017 0.000 1.136 46 T CB -0.229 68.544 68.868 -0.158 0.000 0.874 46 T HN 0.334 nan 8.240 nan 0.000 0.466 47 T N 1.946 116.587 114.554 0.146 0.000 2.985 47 T HA 0.094 4.443 4.350 -0.002 0.000 0.266 47 T C 1.744 176.566 174.700 0.205 0.000 1.076 47 T CA 0.320 62.579 62.100 0.265 0.000 1.135 47 T CB -0.238 68.767 68.868 0.228 0.000 0.890 47 T HN 0.096 nan 8.240 nan 0.000 0.480 48 L N 1.308 122.620 121.223 0.148 0.000 2.201 48 L HA 0.060 4.399 4.340 -0.002 0.000 0.212 48 L C 2.233 179.192 176.870 0.148 0.000 1.105 48 L CA 1.118 56.033 54.840 0.125 0.000 0.775 48 L CB -0.547 41.568 42.059 0.092 0.000 0.913 48 L HN 0.055 nan 8.230 nan 0.000 0.440 49 V N 0.716 120.729 119.914 0.164 0.000 2.229 49 V HA -0.147 3.972 4.120 -0.002 0.000 0.243 49 V C -0.109 176.118 176.094 0.222 0.000 1.042 49 V CA 2.005 64.412 62.300 0.178 0.000 1.000 49 V CB -1.773 30.139 31.823 0.148 0.000 0.637 49 V HN 0.302 nan 8.190 nan 0.000 0.446 50 P HA -0.229 nan 4.420 nan 0.000 0.215 50 P C 1.726 179.176 177.300 0.249 0.000 1.157 50 P CA 2.473 65.735 63.100 0.270 0.000 0.874 50 P CB -0.296 31.581 31.700 0.295 0.000 0.790 51 A N -0.206 122.737 122.820 0.205 0.000 1.896 51 A HA -0.251 4.067 4.320 -0.002 0.000 0.220 51 A C 2.314 180.039 177.584 0.236 0.000 1.206 51 A CA 2.342 54.489 52.037 0.184 0.000 0.647 51 A CB -1.757 17.320 19.000 0.129 0.000 0.828 51 A HN 0.166 nan 8.150 nan 0.000 0.455 52 I N -0.610 120.075 120.570 0.192 0.000 2.252 52 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 52 I C 2.942 179.178 176.117 0.198 0.000 1.102 52 I CA 0.958 62.358 61.300 0.167 0.000 1.385 52 I CB -0.422 37.670 38.000 0.154 0.000 1.064 52 I HN 0.366 nan 8.210 nan 0.000 0.414 53 A N 0.873 123.846 122.820 0.255 0.000 1.933 53 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 53 A C 2.226 180.044 177.584 0.389 0.000 1.175 53 A CA 1.402 53.631 52.037 0.320 0.000 0.628 53 A CB -0.911 18.309 19.000 0.366 0.000 0.814 53 A HN 0.448 nan 8.150 nan 0.000 0.444 54 F N 1.929 121.990 119.950 0.186 0.000 2.046 54 F HA -0.224 4.302 4.527 -0.002 0.000 0.297 54 F C 2.829 178.707 175.800 0.131 0.000 1.123 54 F CA 2.731 60.817 58.000 0.145 0.000 1.199 54 F CB -0.929 38.124 39.000 0.089 0.000 0.972 54 F HN 0.344 nan 8.300 nan 0.000 0.474 55 T N -0.933 113.657 114.554 0.059 0.000 2.684 55 T HA -0.259 4.090 4.350 -0.002 0.000 0.267 55 T C 1.957 176.575 174.700 -0.137 0.000 1.036 55 T CA 1.830 63.873 62.100 -0.095 0.000 1.148 55 T CB -0.544 68.348 68.868 0.040 0.000 0.863 55 T HN 0.264 nan 8.240 nan 0.000 0.436 56 M N -0.304 119.251 119.600 -0.076 0.000 2.229 56 M HA 0.098 4.577 4.480 -0.002 0.000 0.264 56 M C 2.123 178.287 176.300 -0.226 0.000 1.063 56 M CA 1.175 56.377 55.300 -0.164 0.000 1.114 56 M CB -1.241 31.247 32.600 -0.187 0.000 1.387 56 M HN 0.331 nan 8.290 nan 0.000 0.420 57 Y N 0.252 120.439 120.300 -0.189 0.000 2.314 57 Y HA -0.079 4.470 4.550 -0.002 0.000 0.293 57 Y C 2.366 178.140 175.900 -0.210 0.000 1.129 57 Y CA 1.116 59.108 58.100 -0.181 0.000 1.201 57 Y CB -0.248 38.145 38.460 -0.113 0.000 0.999 57 Y HN 0.107 nan 8.280 nan 0.000 0.541 58 L N -1.414 119.709 121.223 -0.167 0.000 2.072 58 L HA -0.216 4.123 4.340 -0.002 0.000 0.205 58 L C 2.306 179.104 176.870 -0.120 0.000 1.079 58 L CA 1.303 56.006 54.840 -0.228 0.000 0.752 58 L CB -0.331 41.450 42.059 -0.464 0.000 0.906 58 L HN 0.101 nan 8.230 nan 0.000 0.436 59 S N -0.234 115.386 115.700 -0.132 0.000 2.356 59 S HA -0.197 4.272 4.470 -0.002 0.000 0.223 59 S C 1.879 176.492 174.600 0.022 0.000 1.032 59 S CA 1.647 59.803 58.200 -0.073 0.000 1.005 59 S CB -0.198 62.913 63.200 -0.149 0.000 0.867 59 S HN 0.369 nan 8.310 nan 0.000 0.449 60 M N 0.510 120.068 119.600 -0.071 0.000 2.117 60 M HA -0.088 4.390 4.480 -0.002 0.000 0.262 60 M C 2.203 178.524 176.300 0.036 0.000 1.065 60 M CA 1.093 56.368 55.300 -0.041 0.000 1.114 60 M CB -0.496 31.943 32.600 -0.268 0.000 1.361 60 M HN 0.266 nan 8.290 nan 0.000 0.408 61 L N 0.715 121.951 121.223 0.022 0.000 2.127 61 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 61 L C 1.707 178.615 176.870 0.063 0.000 1.089 61 L CA 1.763 56.648 54.840 0.074 0.000 0.757 61 L CB -0.375 41.727 42.059 0.072 0.000 0.899 61 L HN 0.280 nan 8.230 nan 0.000 0.434 62 L N -0.626 120.639 121.223 0.071 0.000 2.612 62 L HA 0.283 4.622 4.340 -0.002 0.000 0.230 62 L C 1.392 178.318 176.870 0.094 0.000 1.140 62 L CA 0.513 55.410 54.840 0.096 0.000 0.896 62 L CB -0.729 41.416 42.059 0.144 0.000 1.065 62 L HN 0.542 nan 8.230 nan 0.000 0.447 63 G N -1.346 107.484 108.800 0.051 0.000 2.157 63 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.239 63 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.239 63 G C -0.095 174.666 174.900 -0.232 0.000 0.982 63 G CA -0.380 44.669 45.100 -0.085 0.000 0.650 63 G HN 0.254 nan 8.290 nan 0.000 0.527 64 Y N -0.670 119.604 120.300 -0.043 0.000 2.618 64 Y HA 0.518 5.067 4.550 -0.002 0.000 0.326 64 Y C 1.668 177.427 175.900 -0.235 0.000 1.168 64 Y CA 0.143 58.181 58.100 -0.104 0.000 1.269 64 Y CB 1.080 39.472 38.460 -0.113 0.000 1.388 64 Y HN 0.936 nan 8.280 nan 0.000 0.528 65 G N 0.576 109.174 108.800 -0.336 0.000 2.225 65 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.267 65 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.267 65 G C -0.913 173.498 174.900 -0.815 0.000 1.024 65 G CA 0.439 44.881 45.100 -1.097 0.000 0.784 65 G HN 0.446 nan 8.290 nan 0.000 0.507 66 L N -0.150 120.855 121.223 -0.363 0.000 2.408 66 L HA 0.934 5.273 4.340 -0.002 0.000 0.268 66 L C -0.254 176.664 176.870 0.080 0.000 0.986 66 L CA 0.019 54.709 54.840 -0.251 0.000 0.820 66 L CB 2.589 44.376 42.059 -0.453 0.000 1.303 66 L HN 0.328 nan 8.230 nan 0.000 0.411 67 T N 4.927 119.553 114.554 0.120 0.000 2.932 67 T HA 0.566 4.914 4.350 -0.002 0.000 0.318 67 T C -1.203 173.504 174.700 0.011 0.000 1.265 67 T CA -0.690 61.481 62.100 0.120 0.000 1.036 67 T CB 0.848 69.833 68.868 0.196 0.000 1.209 67 T HN 0.504 nan 8.240 nan 0.000 0.484 68 M N 4.104 123.686 119.600 -0.030 0.000 2.108 68 M HA 0.447 4.926 4.480 -0.002 0.000 0.354 68 M C -0.564 175.704 176.300 -0.054 0.000 1.229 68 M CA -0.617 54.642 55.300 -0.068 0.000 1.081 68 M CB 0.809 33.358 32.600 -0.086 0.000 1.606 68 M HN 0.329 nan 8.290 nan 0.000 0.467 69 V N 6.689 126.566 119.914 -0.063 0.000 2.459 69 V HA 0.488 4.607 4.120 -0.002 0.000 0.295 69 V C -2.097 173.923 176.094 -0.124 0.000 1.029 69 V CA -1.496 60.797 62.300 -0.012 0.000 0.874 69 V CB 2.063 33.967 31.823 0.135 0.000 0.985 69 V HN 0.632 nan 8.190 nan 0.000 0.438 70 P HA 0.553 nan 4.420 nan 0.000 0.286 70 P C -1.196 176.109 177.300 0.007 0.000 1.269 70 P CA -0.060 62.969 63.100 -0.117 0.000 0.787 70 P CB 0.897 32.571 31.700 -0.044 0.000 0.920 71 F N -1.659 118.213 119.950 -0.130 0.000 2.804 71 F HA 0.484 5.010 4.527 -0.001 0.000 0.320 71 F C 0.342 175.998 175.800 -0.240 0.000 1.135 71 F CA -0.277 57.609 58.000 -0.190 0.000 0.947 71 F CB -0.159 38.650 39.000 -0.318 0.000 1.260 71 F HN 0.560 nan 8.300 nan 0.000 0.447 72 G N 0.478 109.393 108.800 0.192 0.000 2.168 72 G HA2 0.250 4.209 3.960 -0.002 0.000 0.257 72 G HA3 0.250 4.209 3.960 -0.002 0.000 0.257 72 G C 1.621 176.581 174.900 0.100 0.000 0.997 72 G CA 1.369 46.632 45.100 0.271 0.000 0.708 72 G HN 3.010 nan 8.290 nan 0.000 0.520 73 G N -1.877 106.945 108.800 0.037 0.000 2.184 73 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.264 73 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.264 73 G C 0.178 175.038 174.900 -0.067 0.000 0.975 73 G CA 1.304 46.405 45.100 0.000 0.000 0.642 73 G HN 1.036 nan 8.290 nan 0.000 0.536 74 E N -0.808 119.296 120.200 -0.161 0.000 2.316 74 E HA 0.620 4.969 4.350 -0.002 0.000 0.258 74 E C -0.419 175.992 176.600 -0.316 0.000 0.952 74 E CA -0.965 55.304 56.400 -0.218 0.000 0.818 74 E CB 0.940 30.497 29.700 -0.239 0.000 1.260 74 E HN 0.115 nan 8.360 nan 0.000 0.416 75 Q N 1.173 120.814 119.800 -0.265 0.000 2.506 75 Q HA 0.267 4.606 4.340 -0.002 0.000 0.242 75 Q C -1.494 174.328 176.000 -0.296 0.000 1.060 75 Q CA -0.301 55.349 55.803 -0.255 0.000 0.826 75 Q CB 0.023 28.669 28.738 -0.153 0.000 1.169 75 Q HN 0.286 nan 8.270 nan 0.000 0.521 76 N N 3.854 122.274 118.700 -0.466 0.000 2.514 76 N HA 0.297 5.036 4.740 -0.002 0.000 0.277 76 N C -2.523 172.867 175.510 -0.201 0.000 1.126 76 N CA -1.379 51.438 53.050 -0.389 0.000 0.978 76 N CB 0.714 38.800 38.487 -0.667 0.000 1.106 76 N HN 0.309 nan 8.380 nan 0.000 0.461 77 P HA 0.160 nan 4.420 nan 0.000 0.280 77 P C -0.868 176.368 177.300 -0.108 0.000 1.300 77 P CA 0.027 63.038 63.100 -0.147 0.000 0.785 77 P CB 0.539 32.144 31.700 -0.158 0.000 0.874 78 I N 5.241 125.768 120.570 -0.072 0.000 2.390 78 I HA 0.179 4.347 4.170 -0.002 0.000 0.283 78 I C 0.093 176.241 176.117 0.052 0.000 1.016 78 I CA -1.176 60.153 61.300 0.049 0.000 1.151 78 I CB 0.416 38.506 38.000 0.149 0.000 1.293 78 I HN 0.289 nan 8.210 nan 0.000 0.458 79 Y N 6.417 126.748 120.300 0.052 0.000 2.620 79 Y HA 0.006 4.554 4.550 -0.002 0.000 0.352 79 Y C 1.373 177.242 175.900 -0.052 0.000 1.140 79 Y CA -0.097 57.950 58.100 -0.090 0.000 1.529 79 Y CB 0.191 38.543 38.460 -0.179 0.000 1.321 79 Y HN 0.614 nan 8.280 nan 0.000 0.501 80 W N 0.638 122.018 121.300 0.133 0.000 2.678 80 W HA 0.056 4.714 4.660 -0.002 0.000 0.256 80 W C 1.157 177.726 176.519 0.083 0.000 1.280 80 W CA 0.788 58.262 57.345 0.215 0.000 1.345 80 W CB -0.884 28.662 29.460 0.143 0.000 1.118 80 W HN 0.528 nan 8.180 nan 0.000 0.629 81 A N 2.022 124.538 122.820 -0.507 0.000 2.131 81 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 81 A C 2.173 179.467 177.584 -0.484 0.000 1.158 81 A CA 1.436 53.135 52.037 -0.563 0.000 0.665 81 A CB -0.729 17.886 19.000 -0.642 0.000 0.795 81 A HN 0.359 nan 8.150 nan 0.000 0.460 82 R N -1.682 118.401 120.500 -0.694 0.000 2.081 82 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 82 R C 1.763 177.239 176.300 -1.375 0.000 1.131 82 R CA 1.837 57.147 56.100 -1.317 0.000 0.960 82 R CB -0.471 28.736 30.300 -1.821 0.000 0.856 82 R HN 0.708 nan 8.270 nan 0.000 0.436 83 Y N 0.094 120.093 120.300 -0.501 0.000 2.373 83 Y HA -0.003 4.546 4.550 -0.002 0.000 0.293 83 Y C 2.437 178.280 175.900 -0.095 0.000 1.129 83 Y CA 0.700 58.697 58.100 -0.172 0.000 1.226 83 Y CB -0.373 38.096 38.460 0.015 0.000 1.000 83 Y HN 0.089 nan 8.280 nan 0.000 0.549 84 A N -0.215 122.646 122.820 0.070 0.000 2.015 84 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 84 A C 2.035 179.698 177.584 0.131 0.000 1.163 84 A CA 1.796 53.916 52.037 0.140 0.000 0.646 84 A CB -0.537 18.579 19.000 0.194 0.000 0.806 84 A HN 0.442 nan 8.150 nan 0.000 0.448 85 D N -1.066 119.295 120.400 -0.065 0.000 2.107 85 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 85 D C 1.717 178.084 176.300 0.111 0.000 0.978 85 D CA 1.079 55.066 54.000 -0.023 0.000 0.852 85 D CB -0.299 40.326 40.800 -0.291 0.000 1.008 85 D HN 0.515 nan 8.370 nan 0.000 0.458 86 W N 1.083 122.333 121.300 -0.083 0.000 2.364 86 W HA -0.099 4.560 4.660 -0.001 0.000 0.281 86 W C 2.294 178.723 176.519 -0.150 0.000 1.219 86 W CA 0.003 57.259 57.345 -0.150 0.000 1.220 86 W CB -1.385 27.928 29.460 -0.244 0.000 1.127 86 W HN 0.131 nan 8.180 nan 0.000 0.556 87 L N -0.582 120.646 121.223 0.008 0.000 2.127 87 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 87 L C 1.892 178.543 176.870 -0.365 0.000 1.089 87 L CA 2.005 56.685 54.840 -0.267 0.000 0.757 87 L CB -0.795 40.933 42.059 -0.551 0.000 0.899 87 L HN -0.191 nan 8.230 nan 0.000 0.434 88 F N -1.890 118.119 119.950 0.098 0.000 2.622 88 F HA 0.096 4.622 4.527 -0.002 0.000 0.288 88 F C 2.429 178.280 175.800 0.085 0.000 1.120 88 F CA 0.853 58.903 58.000 0.083 0.000 1.423 88 F CB -1.168 37.876 39.000 0.074 0.000 1.127 88 F HN 0.102 nan 8.300 nan 0.000 0.588 89 T N -2.870 111.838 114.554 0.255 0.000 2.978 89 T HA -0.102 4.247 4.350 -0.002 0.000 0.262 89 T C 2.015 176.777 174.700 0.102 0.000 1.063 89 T CA 1.497 63.706 62.100 0.183 0.000 1.140 89 T CB -1.039 67.953 68.868 0.207 0.000 0.886 89 T HN 0.297 nan 8.240 nan 0.000 0.470 90 T N 0.863 115.445 114.554 0.046 0.000 2.737 90 T HA 0.037 4.386 4.350 -0.002 0.000 0.265 90 T C -0.132 174.676 174.700 0.179 0.000 1.038 90 T CA 0.951 63.063 62.100 0.021 0.000 1.144 90 T CB -1.689 67.038 68.868 -0.235 0.000 0.866 90 T HN 0.348 nan 8.240 nan 0.000 0.434 91 P HA 0.075 nan 4.420 nan 0.000 0.223 91 P C 1.674 179.049 177.300 0.125 0.000 1.151 91 P CA 0.674 63.856 63.100 0.136 0.000 0.787 91 P CB -0.205 31.559 31.700 0.107 0.000 0.788 92 L N -1.050 120.245 121.223 0.121 0.000 2.109 92 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 92 L C 2.751 179.662 176.870 0.069 0.000 1.086 92 L CA 0.976 55.877 54.840 0.102 0.000 0.760 92 L CB -0.678 41.447 42.059 0.112 0.000 0.910 92 L HN -0.103 nan 8.230 nan 0.000 0.437 93 L N -1.148 120.091 121.223 0.026 0.000 2.156 93 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 93 L C 2.383 179.250 176.870 -0.005 0.000 1.095 93 L CA 0.438 55.195 54.840 -0.138 0.000 0.770 93 L CB -0.277 41.624 42.059 -0.263 0.000 0.914 93 L HN 0.218 nan 8.230 nan 0.000 0.439 94 L N -0.573 120.693 121.223 0.072 0.000 2.093 94 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 94 L C 2.267 179.226 176.870 0.148 0.000 1.085 94 L CA 1.456 56.330 54.840 0.057 0.000 0.755 94 L CB -0.718 41.377 42.059 0.061 0.000 0.904 94 L HN 0.178 nan 8.230 nan 0.000 0.435 95 L N -0.856 120.452 121.223 0.142 0.000 2.093 95 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 95 L C 2.103 179.081 176.870 0.180 0.000 1.085 95 L CA 1.682 56.609 54.840 0.145 0.000 0.755 95 L CB -0.881 41.233 42.059 0.092 0.000 0.904 95 L HN 0.240 nan 8.230 nan 0.000 0.435 96 D N -0.376 120.160 120.400 0.226 0.000 2.104 96 D HA -0.208 4.430 4.640 -0.002 0.000 0.194 96 D C 2.275 178.847 176.300 0.452 0.000 0.994 96 D CA 1.763 55.984 54.000 0.368 0.000 0.830 96 D CB -0.098 40.995 40.800 0.490 0.000 0.959 96 D HN 0.384 nan 8.370 nan 0.000 0.452 97 L N 0.480 121.974 121.223 0.452 0.000 2.056 97 L HA -0.128 4.210 4.340 -0.002 0.000 0.207 97 L C 2.606 179.739 176.870 0.437 0.000 1.078 97 L CA 1.060 56.212 54.840 0.519 0.000 0.749 97 L CB -0.405 42.007 42.059 0.588 0.000 0.901 97 L HN -0.042 nan 8.230 nan 0.000 0.433 98 A N 0.244 123.350 122.820 0.476 0.000 1.902 98 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 98 A C 2.200 179.766 177.584 -0.028 0.000 1.181 98 A CA 1.462 53.627 52.037 0.212 0.000 0.623 98 A CB -0.688 18.481 19.000 0.282 0.000 0.818 98 A HN 0.400 nan 8.150 nan 0.000 0.443 99 L N -1.199 120.058 121.223 0.058 0.000 2.395 99 L HA -0.039 4.300 4.340 -0.002 0.000 0.218 99 L C 2.357 179.301 176.870 0.123 0.000 1.130 99 L CA 0.285 55.119 54.840 -0.011 0.000 0.826 99 L CB -0.350 41.590 42.059 -0.198 0.000 0.941 99 L HN 0.378 nan 8.230 nan 0.000 0.451 100 L N 0.141 121.489 121.223 0.208 0.000 2.095 100 L HA -0.059 4.279 4.340 -0.002 0.000 0.204 100 L C 1.955 178.783 176.870 -0.070 0.000 1.080 100 L CA 1.376 56.317 54.840 0.169 0.000 0.759 100 L CB 0.039 42.193 42.059 0.159 0.000 0.914 100 L HN 0.160 nan 8.230 nan 0.000 0.439 101 V N -3.362 116.389 119.914 -0.271 0.000 3.342 101 V HA 0.303 4.422 4.120 -0.002 0.000 0.322 101 V C 0.600 176.481 176.094 -0.355 0.000 1.370 101 V CA 0.435 62.485 62.300 -0.416 0.000 1.170 101 V CB -0.918 30.445 31.823 -0.766 0.000 1.101 101 V HN 0.589 nan 8.190 nan 0.000 0.442 102 D N 0.398 120.653 120.400 -0.242 0.000 2.870 102 D HA -0.177 4.462 4.640 -0.002 0.000 0.228 102 D C 0.502 176.647 176.300 -0.259 0.000 1.147 102 D CA 0.847 54.730 54.000 -0.195 0.000 0.757 102 D CB -1.117 39.592 40.800 -0.151 0.000 1.091 102 D HN 1.243 nan 8.370 nan 0.000 0.429 103 A N 0.828 123.419 122.820 -0.382 0.000 2.546 103 A HA 0.235 4.554 4.320 -0.002 0.000 0.243 103 A C 0.581 178.047 177.584 -0.196 0.000 1.063 103 A CA 0.537 52.310 52.037 -0.440 0.000 0.757 103 A CB 0.353 18.972 19.000 -0.635 0.000 0.991 103 A HN 0.367 nan 8.150 nan 0.000 0.503 104 D N 1.507 121.825 120.400 -0.137 0.000 2.382 104 D HA 0.001 4.640 4.640 -0.002 0.000 0.240 104 D C 1.187 177.478 176.300 -0.014 0.000 1.146 104 D CA 0.047 54.012 54.000 -0.059 0.000 0.897 104 D CB 0.717 41.496 40.800 -0.035 0.000 1.197 104 D HN 0.786 nan 8.370 nan 0.000 0.432 105 Q N 1.534 121.331 119.800 -0.004 0.000 2.061 105 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 105 Q C 1.918 177.942 176.000 0.041 0.000 0.984 105 Q CA 1.999 57.812 55.803 0.017 0.000 0.846 105 Q CB -0.408 28.336 28.738 0.010 0.000 0.902 105 Q HN 0.706 nan 8.270 nan 0.000 0.421 106 G N -0.526 108.297 108.800 0.040 0.000 2.442 106 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 106 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 106 G C 1.333 176.287 174.900 0.090 0.000 1.141 106 G CA 1.299 46.433 45.100 0.057 0.000 0.763 106 G HN 0.386 nan 8.290 nan 0.000 0.554 107 T N 1.268 115.881 114.554 0.100 0.000 2.701 107 T HA -0.030 4.318 4.350 -0.002 0.000 0.263 107 T C 2.411 177.223 174.700 0.186 0.000 1.040 107 T CA 0.990 63.188 62.100 0.163 0.000 1.147 107 T CB -0.187 68.790 68.868 0.181 0.000 0.865 107 T HN 0.261 nan 8.240 nan 0.000 0.426 108 I N 0.991 121.657 120.570 0.160 0.000 2.194 108 I HA -0.177 3.992 4.170 -0.002 0.000 0.246 108 I C 2.414 178.607 176.117 0.126 0.000 1.093 108 I CA 1.131 62.525 61.300 0.157 0.000 1.355 108 I CB -0.442 37.623 38.000 0.109 0.000 1.046 108 I HN 0.210 nan 8.210 nan 0.000 0.413 109 L N 0.766 122.052 121.223 0.104 0.000 1.994 109 L HA -0.244 4.094 4.340 -0.002 0.000 0.208 109 L C 2.805 179.742 176.870 0.111 0.000 1.071 109 L CA 1.878 56.772 54.840 0.091 0.000 0.745 109 L CB -0.371 41.731 42.059 0.071 0.000 0.892 109 L HN 0.264 nan 8.230 nan 0.000 0.431 110 A N -0.266 122.638 122.820 0.140 0.000 1.933 110 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 110 A C 2.161 179.899 177.584 0.258 0.000 1.175 110 A CA 1.550 53.702 52.037 0.193 0.000 0.628 110 A CB -0.677 18.474 19.000 0.252 0.000 0.814 110 A HN 0.512 nan 8.150 nan 0.000 0.444 111 L N -0.740 120.602 121.223 0.199 0.000 2.072 111 L HA -0.126 4.213 4.340 -0.002 0.000 0.205 111 L C 2.502 179.454 176.870 0.137 0.000 1.079 111 L CA 0.900 55.825 54.840 0.142 0.000 0.752 111 L CB -0.376 41.711 42.059 0.047 0.000 0.906 111 L HN 0.250 nan 8.230 nan 0.000 0.436 112 V N -0.098 119.889 119.914 0.122 0.000 2.427 112 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 112 V C 2.548 178.697 176.094 0.092 0.000 1.051 112 V CA 1.899 64.261 62.300 0.103 0.000 1.048 112 V CB -1.116 30.762 31.823 0.091 0.000 0.666 112 V HN 0.563 nan 8.190 nan 0.000 0.456 113 G N -0.350 108.508 108.800 0.096 0.000 2.404 113 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.215 113 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.215 113 G C 1.794 176.739 174.900 0.076 0.000 1.174 113 G CA 0.936 46.078 45.100 0.071 0.000 0.780 113 G HN 0.581 nan 8.290 nan 0.000 0.537 114 A N 0.794 123.693 122.820 0.131 0.000 1.908 114 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 114 A C 2.112 179.772 177.584 0.126 0.000 1.181 114 A CA 2.147 54.276 52.037 0.154 0.000 0.627 114 A CB -0.572 18.667 19.000 0.398 0.000 0.818 114 A HN 0.363 nan 8.150 nan 0.000 0.445 115 D N -0.441 120.037 120.400 0.130 0.000 2.144 115 D HA -0.095 4.544 4.640 -0.002 0.000 0.199 115 D C 2.047 178.373 176.300 0.044 0.000 0.984 115 D CA 1.471 55.532 54.000 0.101 0.000 0.834 115 D CB -0.347 40.526 40.800 0.123 0.000 0.955 115 D HN 0.365 nan 8.370 nan 0.000 0.465 116 G N 1.030 109.851 108.800 0.036 0.000 2.418 116 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G C 1.980 176.878 174.900 -0.003 0.000 1.158 116 G CA 0.532 45.634 45.100 0.002 0.000 0.771 116 G HN 0.332 nan 8.290 nan 0.000 0.545 117 I N 0.338 120.914 120.570 0.011 0.000 2.179 117 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 117 I C 2.791 178.910 176.117 0.002 0.000 1.088 117 I CA 1.442 62.747 61.300 0.007 0.000 1.357 117 I CB -0.254 37.752 38.000 0.010 0.000 1.051 117 I HN 0.231 nan 8.210 nan 0.000 0.409 118 M N 0.852 120.455 119.600 0.006 0.000 2.073 118 M HA -0.265 4.214 4.480 -0.002 0.000 0.258 118 M C 2.205 178.497 176.300 -0.013 0.000 1.070 118 M CA 2.127 57.416 55.300 -0.017 0.000 1.103 118 M CB -0.024 32.566 32.600 -0.016 0.000 1.321 118 M HN 0.107 nan 8.290 nan 0.000 0.405 119 I N -0.053 120.524 120.570 0.012 0.000 2.439 119 I HA -0.079 4.090 4.170 -0.002 0.000 0.251 119 I C 2.616 178.734 176.117 0.003 0.000 1.139 119 I CA 1.324 62.674 61.300 0.084 0.000 1.438 119 I CB -2.307 35.753 38.000 0.099 0.000 1.085 119 I HN 0.434 nan 8.210 nan 0.000 0.427 120 G N 1.519 110.291 108.800 -0.046 0.000 2.453 120 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.215 120 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.215 120 G C 1.685 176.480 174.900 -0.175 0.000 1.201 120 G CA 1.737 46.773 45.100 -0.108 0.000 0.784 120 G HN 0.453 nan 8.290 nan 0.000 0.545 121 T N -1.206 113.290 114.554 -0.096 0.000 3.007 121 T HA 0.154 4.503 4.350 -0.002 0.000 0.270 121 T C 2.313 176.960 174.700 -0.087 0.000 1.107 121 T CA 1.458 63.526 62.100 -0.054 0.000 1.118 121 T CB -0.200 68.820 68.868 0.253 0.000 0.889 121 T HN 0.261 nan 8.240 nan 0.000 0.506 122 G N 1.462 110.196 108.800 -0.110 0.000 2.394 122 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.214 122 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.214 122 G C 1.372 176.102 174.900 -0.282 0.000 1.176 122 G CA 0.778 45.808 45.100 -0.116 0.000 0.786 122 G HN 0.465 nan 8.290 nan 0.000 0.533 123 L N 0.919 121.808 121.223 -0.558 0.000 2.056 123 L HA 0.077 4.416 4.340 -0.002 0.000 0.207 123 L C 2.890 179.495 176.870 -0.442 0.000 1.078 123 L CA 1.286 55.623 54.840 -0.839 0.000 0.749 123 L CB -0.595 41.068 42.059 -0.660 0.000 0.901 123 L HN 0.068 nan 8.230 nan 0.000 0.433 124 V N 0.330 119.969 119.914 -0.458 0.000 2.332 124 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 124 V C 2.607 178.420 176.094 -0.467 0.000 1.055 124 V CA 1.931 63.871 62.300 -0.600 0.000 1.038 124 V CB -1.651 29.505 31.823 -1.113 0.000 0.651 124 V HN 0.642 nan 8.190 nan 0.000 0.450 125 G N -0.655 107.995 108.800 -0.250 0.000 2.402 125 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.216 125 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.216 125 G C 1.693 176.761 174.900 0.279 0.000 1.162 125 G CA 0.864 46.064 45.100 0.166 0.000 0.777 125 G HN 0.629 nan 8.290 nan 0.000 0.539 126 A N -0.001 123.017 122.820 0.329 0.000 2.121 126 A HA 0.256 4.575 4.320 -0.002 0.000 0.218 126 A C 2.196 179.845 177.584 0.108 0.000 1.154 126 A CA 0.828 53.057 52.037 0.319 0.000 0.679 126 A CB -0.177 19.054 19.000 0.385 0.000 0.795 126 A HN 0.377 nan 8.150 nan 0.000 0.458 127 L N -0.950 120.277 121.223 0.008 0.000 2.590 127 L HA 0.073 4.412 4.340 -0.002 0.000 0.227 127 L C 0.384 177.258 176.870 0.006 0.000 1.099 127 L CA -0.162 54.669 54.840 -0.016 0.000 0.872 127 L CB -0.127 41.865 42.059 -0.112 0.000 1.088 127 L HN 0.090 nan 8.230 nan 0.000 0.479 128 T N 0.622 115.184 114.554 0.013 0.000 2.934 128 T HA -0.022 4.327 4.350 -0.002 0.000 0.306 128 T C 1.124 175.886 174.700 0.104 0.000 1.042 128 T CA 0.386 62.534 62.100 0.080 0.000 1.145 128 T CB 1.170 70.158 68.868 0.201 0.000 0.982 128 T HN 0.188 nan 8.240 nan 0.000 0.544 129 K N 1.222 121.708 120.400 0.144 0.000 2.323 129 K HA 0.126 4.445 4.320 -0.002 0.000 0.197 129 K C 0.324 177.035 176.600 0.186 0.000 1.043 129 K CA 0.196 56.586 56.287 0.171 0.000 0.997 129 K CB 0.496 33.074 32.500 0.130 0.000 0.807 129 K HN 0.327 nan 8.250 nan 0.000 0.497 130 V N 2.905 122.946 119.914 0.211 0.000 2.387 130 V HA -0.050 4.069 4.120 -0.002 0.000 0.260 130 V C 0.855 177.059 176.094 0.183 0.000 1.054 130 V CA -0.195 62.219 62.300 0.190 0.000 0.967 130 V CB 0.035 31.996 31.823 0.230 0.000 1.036 130 V HN 0.196 nan 8.190 nan 0.000 0.481 131 Y N 4.981 125.303 120.300 0.037 0.000 2.002 131 Y HA -0.361 4.188 4.550 -0.002 0.000 0.268 131 Y C 2.763 178.696 175.900 0.055 0.000 1.177 131 Y CA 2.377 60.461 58.100 -0.026 0.000 1.111 131 Y CB -0.683 37.838 38.460 0.101 0.000 0.952 131 Y HN 0.748 nan 8.280 nan 0.000 0.491 132 S N -0.990 114.870 115.700 0.267 0.000 2.400 132 S HA -0.257 4.211 4.470 -0.002 0.000 0.232 132 S C 1.913 176.692 174.600 0.298 0.000 1.025 132 S CA 1.561 59.894 58.200 0.222 0.000 0.993 132 S CB -1.215 61.965 63.200 -0.033 0.000 0.808 132 S HN 0.456 nan 8.310 nan 0.000 0.478 133 Y N 2.333 122.762 120.300 0.216 0.000 2.373 133 Y HA 0.170 4.719 4.550 -0.002 0.000 0.293 133 Y C 2.612 178.655 175.900 0.239 0.000 1.129 133 Y CA 0.102 58.305 58.100 0.172 0.000 1.226 133 Y CB -0.636 37.930 38.460 0.177 0.000 1.000 133 Y HN 0.261 nan 8.280 nan 0.000 0.549 134 R N -1.083 119.623 120.500 0.343 0.000 2.127 134 R HA -0.180 4.158 4.340 -0.002 0.000 0.238 134 R C 1.708 178.149 176.300 0.236 0.000 1.134 134 R CA 1.692 57.928 56.100 0.228 0.000 0.975 134 R CB -0.612 29.594 30.300 -0.156 0.000 0.865 134 R HN 0.250 nan 8.270 nan 0.000 0.447 135 F N -0.472 119.709 119.950 0.385 0.000 2.558 135 F HA -0.043 4.482 4.527 -0.002 0.000 0.298 135 F C 2.140 178.153 175.800 0.355 0.000 1.119 135 F CA 0.386 58.611 58.000 0.375 0.000 1.451 135 F CB -0.173 38.948 39.000 0.202 0.000 1.091 135 F HN -0.220 nan 8.300 nan 0.000 0.563 136 V N -1.369 118.756 119.914 0.352 0.000 2.323 136 V HA -0.271 3.848 4.120 -0.002 0.000 0.244 136 V C 1.970 178.041 176.094 -0.038 0.000 1.041 136 V CA 1.628 63.978 62.300 0.084 0.000 1.025 136 V CB -0.701 31.057 31.823 -0.108 0.000 0.656 136 V HN 0.393 nan 8.190 nan 0.000 0.451 137 W N -1.169 120.203 121.300 0.119 0.000 2.388 137 W HA -0.166 4.493 4.660 -0.002 0.000 0.294 137 W C 2.415 178.904 176.519 -0.050 0.000 1.212 137 W CA 1.013 58.365 57.345 0.012 0.000 1.271 137 W CB -0.510 28.948 29.460 -0.002 0.000 1.126 137 W HN 0.404 nan 8.180 nan 0.000 0.535 138 W N 1.298 122.593 121.300 -0.010 0.000 2.358 138 W HA -0.205 4.454 4.660 -0.002 0.000 0.303 138 W C 2.295 178.758 176.519 -0.094 0.000 1.208 138 W CA 2.815 59.995 57.345 -0.274 0.000 1.274 138 W CB -0.687 28.583 29.460 -0.317 0.000 1.138 138 W HN -0.139 nan 8.180 nan 0.000 0.515 139 A N 0.521 123.325 122.820 -0.026 0.000 1.902 139 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 139 A C 2.044 179.455 177.584 -0.289 0.000 1.181 139 A CA 2.028 53.904 52.037 -0.269 0.000 0.623 139 A CB -0.966 18.060 19.000 0.045 0.000 0.818 139 A HN 0.418 nan 8.150 nan 0.000 0.443 140 I N -0.946 119.527 120.570 -0.162 0.000 2.286 140 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 140 I C 2.804 178.842 176.117 -0.133 0.000 1.104 140 I CA 1.381 62.608 61.300 -0.121 0.000 1.397 140 I CB -0.306 37.662 38.000 -0.054 0.000 1.072 140 I HN 0.411 nan 8.210 nan 0.000 0.417 141 S N 0.356 115.962 115.700 -0.158 0.000 2.368 141 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 141 S C 2.076 176.531 174.600 -0.242 0.000 1.030 141 S CA 2.296 60.393 58.200 -0.173 0.000 0.999 141 S CB -0.336 62.740 63.200 -0.207 0.000 0.844 141 S HN 0.421 nan 8.310 nan 0.000 0.459 142 T N 1.988 116.281 114.554 -0.435 0.000 2.746 142 T HA 0.031 4.379 4.350 -0.002 0.000 0.267 142 T C 2.083 176.652 174.700 -0.219 0.000 1.039 142 T CA 1.295 63.146 62.100 -0.415 0.000 1.142 142 T CB -0.713 67.701 68.868 -0.757 0.000 0.866 142 T HN 0.535 nan 8.240 nan 0.000 0.444 143 A N 1.425 124.124 122.820 -0.203 0.000 1.933 143 A HA 0.138 4.456 4.320 -0.002 0.000 0.218 143 A C 2.624 180.195 177.584 -0.021 0.000 1.175 143 A CA 1.798 53.774 52.037 -0.103 0.000 0.628 143 A CB -1.018 17.918 19.000 -0.108 0.000 0.814 143 A HN 0.510 nan 8.150 nan 0.000 0.444 144 A N -0.659 122.147 122.820 -0.022 0.000 1.930 144 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 144 A C 2.252 179.914 177.584 0.130 0.000 1.175 144 A CA 1.780 53.853 52.037 0.060 0.000 0.627 144 A CB -0.510 18.506 19.000 0.027 0.000 0.815 144 A HN 0.623 nan 8.150 nan 0.000 0.443 145 M N -0.433 119.205 119.600 0.063 0.000 2.132 145 M HA -0.075 4.404 4.480 -0.002 0.000 0.263 145 M C 1.796 178.163 176.300 0.113 0.000 1.065 145 M CA 1.607 56.974 55.300 0.110 0.000 1.122 145 M CB -0.289 32.352 32.600 0.069 0.000 1.365 145 M HN 0.403 nan 8.290 nan 0.000 0.411 146 L N -0.564 120.706 121.223 0.078 0.000 2.191 146 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 146 L C 2.548 179.499 176.870 0.135 0.000 1.103 146 L CA 1.136 56.027 54.840 0.085 0.000 0.769 146 L CB -1.007 41.080 42.059 0.047 0.000 0.908 146 L HN 0.403 nan 8.230 nan 0.000 0.438 147 Y N 1.050 121.374 120.300 0.040 0.000 2.133 147 Y HA -0.223 4.326 4.550 -0.002 0.000 0.287 147 Y C 2.370 178.333 175.900 0.105 0.000 1.134 147 Y CA 1.335 59.471 58.100 0.059 0.000 1.133 147 Y CB -0.341 38.128 38.460 0.016 0.000 0.987 147 Y HN -0.027 nan 8.280 nan 0.000 0.502 148 I N 0.133 120.595 120.570 -0.180 0.000 2.151 148 I HA -0.371 3.798 4.170 -0.002 0.000 0.243 148 I C 2.429 178.387 176.117 -0.266 0.000 1.080 148 I CA 1.698 62.820 61.300 -0.296 0.000 1.339 148 I CB -0.585 37.382 38.000 -0.054 0.000 1.039 148 I HN 0.288 nan 8.210 nan 0.000 0.409 149 L N -0.798 120.355 121.223 -0.116 0.000 2.131 149 L HA -0.248 4.090 4.340 -0.002 0.000 0.210 149 L C 2.671 179.552 176.870 0.019 0.000 1.092 149 L CA 1.355 56.142 54.840 -0.088 0.000 0.759 149 L CB -0.747 41.301 42.059 -0.018 0.000 0.903 149 L HN 0.255 nan 8.230 nan 0.000 0.435 150 Y N 0.382 120.660 120.300 -0.037 0.000 2.114 150 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 150 Y C 2.469 178.446 175.900 0.128 0.000 1.143 150 Y CA 1.657 59.831 58.100 0.123 0.000 1.135 150 Y CB -0.297 38.208 38.460 0.076 0.000 0.980 150 Y HN -0.192 nan 8.280 nan 0.000 0.499 151 V N -0.132 119.767 119.914 -0.025 0.000 2.392 151 V HA -0.310 3.808 4.120 -0.002 0.000 0.249 151 V C 2.323 178.341 176.094 -0.127 0.000 1.059 151 V CA 1.807 64.046 62.300 -0.102 0.000 1.051 151 V CB -0.783 30.857 31.823 -0.306 0.000 0.658 151 V HN 0.363 nan 8.190 nan 0.000 0.455 152 L N -1.480 119.593 121.223 -0.249 0.000 2.093 152 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 152 L C 2.003 178.914 176.870 0.068 0.000 1.085 152 L CA 1.899 56.603 54.840 -0.226 0.000 0.755 152 L CB -0.696 41.179 42.059 -0.308 0.000 0.904 152 L HN 0.365 nan 8.230 nan 0.000 0.435 153 F N -1.834 118.036 119.950 -0.132 0.000 2.147 153 F HA -0.137 4.388 4.527 -0.002 0.000 0.291 153 F C 2.061 177.696 175.800 -0.275 0.000 1.093 153 F CA 1.240 59.115 58.000 -0.208 0.000 1.263 153 F CB -0.108 38.717 39.000 -0.290 0.000 1.036 153 F HN -0.037 nan 8.300 nan 0.000 0.481 154 F N 0.088 119.926 119.950 -0.187 0.000 2.179 154 F HA 0.147 4.673 4.527 -0.002 0.000 0.292 154 F C 2.497 178.213 175.800 -0.141 0.000 1.089 154 F CA 1.305 59.144 58.000 -0.269 0.000 1.295 154 F CB -1.217 37.499 39.000 -0.473 0.000 1.041 154 F HN 0.005 nan 8.300 nan 0.000 0.487 155 G N -0.293 108.588 108.800 0.134 0.000 2.547 155 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.214 155 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.214 155 G C 1.491 176.503 174.900 0.187 0.000 1.254 155 G CA 0.471 45.675 45.100 0.172 0.000 0.817 155 G HN 0.132 nan 8.290 nan 0.000 0.551 156 F N 1.750 121.666 119.950 -0.057 0.000 2.115 156 F HA -0.121 4.405 4.527 -0.002 0.000 0.300 156 F C 3.156 178.798 175.800 -0.263 0.000 1.092 156 F CA 1.659 59.544 58.000 -0.192 0.000 1.245 156 F CB -1.054 37.890 39.000 -0.093 0.000 0.995 156 F HN 0.070 nan 8.300 nan 0.000 0.481 157 T N -1.732 112.967 114.554 0.243 0.000 2.881 157 T HA -0.182 4.167 4.350 -0.002 0.000 0.270 157 T C 2.309 176.994 174.700 -0.024 0.000 1.068 157 T CA 1.467 63.691 62.100 0.207 0.000 1.131 157 T CB -0.392 68.437 68.868 -0.065 0.000 0.871 157 T HN 0.254 nan 8.240 nan 0.000 0.479 158 S N 0.221 115.888 115.700 -0.056 0.000 2.406 158 S HA 0.031 4.500 4.470 -0.002 0.000 0.228 158 S C 2.015 176.560 174.600 -0.092 0.000 1.020 158 S CA 0.894 59.055 58.200 -0.065 0.000 0.965 158 S CB -0.086 63.097 63.200 -0.029 0.000 0.798 158 S HN 0.382 nan 8.310 nan 0.000 0.488 159 K N 0.417 120.728 120.400 -0.149 0.000 2.167 159 K HA 0.211 4.529 4.320 -0.002 0.000 0.203 159 K C 1.892 178.365 176.600 -0.212 0.000 1.052 159 K CA 0.733 56.902 56.287 -0.196 0.000 0.956 159 K CB -0.228 32.096 32.500 -0.293 0.000 0.735 159 K HN 0.373 nan 8.250 nan 0.000 0.451 160 A N 1.193 123.860 122.820 -0.255 0.000 2.259 160 A HA -0.106 4.213 4.320 -0.002 0.000 0.212 160 A C 1.256 178.783 177.584 -0.095 0.000 1.178 160 A CA 1.114 53.027 52.037 -0.207 0.000 0.734 160 A CB -0.164 18.726 19.000 -0.183 0.000 0.774 160 A HN 0.201 nan 8.150 nan 0.000 0.481 161 E N -0.127 120.021 120.200 -0.087 0.000 2.385 161 E HA -0.047 4.301 4.350 -0.002 0.000 0.194 161 E C 1.908 178.474 176.600 -0.057 0.000 1.013 161 E CA 1.049 57.414 56.400 -0.059 0.000 0.866 161 E CB -0.223 29.445 29.700 -0.053 0.000 0.832 161 E HN 0.736 nan 8.360 nan 0.000 0.500 162 S N -0.446 115.211 115.700 -0.071 0.000 2.593 162 S HA 0.123 4.592 4.470 -0.002 0.000 0.217 162 S C 1.136 175.702 174.600 -0.056 0.000 0.966 162 S CA -0.088 58.075 58.200 -0.061 0.000 0.914 162 S CB 0.081 63.239 63.200 -0.070 0.000 0.776 162 S HN -0.061 nan 8.310 nan 0.000 0.523 163 M N 1.547 121.111 119.600 -0.060 0.000 2.336 163 M HA 0.515 4.994 4.480 -0.002 0.000 0.256 163 M C 0.644 176.925 176.300 -0.033 0.000 1.176 163 M CA -0.462 54.810 55.300 -0.048 0.000 0.948 163 M CB 0.088 32.654 32.600 -0.056 0.000 1.393 163 M HN 0.053 nan 8.290 nan 0.000 0.528 164 R N 1.335 121.821 120.500 -0.025 0.000 2.543 164 R HA 0.292 4.631 4.340 -0.002 0.000 0.268 164 R C -1.589 174.699 176.300 -0.020 0.000 1.067 164 R CA -1.719 54.369 56.100 -0.020 0.000 1.142 164 R CB -0.366 29.924 30.300 -0.016 0.000 1.110 164 R HN 0.361 nan 8.270 nan 0.000 0.549 165 P HA -0.159 nan 4.420 nan 0.000 0.226 165 P C 0.700 177.989 177.300 -0.017 0.000 1.146 165 P CA 1.125 64.215 63.100 -0.018 0.000 0.773 165 P CB 0.501 32.189 31.700 -0.019 0.000 0.772 166 E N 0.389 120.578 120.200 -0.019 0.000 2.158 166 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 166 E C 1.818 178.406 176.600 -0.019 0.000 0.982 166 E CA 0.799 57.186 56.400 -0.022 0.000 0.823 166 E CB -0.926 28.758 29.700 -0.025 0.000 0.766 166 E HN 0.002 nan 8.360 nan 0.000 0.468 167 V N 0.443 120.348 119.914 -0.014 0.000 2.725 167 V HA 0.063 4.182 4.120 -0.002 0.000 0.247 167 V C 2.226 178.333 176.094 0.022 0.000 1.058 167 V CA 1.282 63.575 62.300 -0.011 0.000 1.080 167 V CB -0.353 31.457 31.823 -0.022 0.000 0.713 167 V HN 0.374 nan 8.190 nan 0.000 0.465 168 A N 0.889 123.720 122.820 0.018 0.000 1.968 168 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 168 A C 2.469 180.092 177.584 0.066 0.000 1.169 168 A CA 1.769 53.838 52.037 0.054 0.000 0.638 168 A CB -0.450 18.558 19.000 0.013 0.000 0.812 168 A HN 0.638 nan 8.150 nan 0.000 0.446 169 S N -1.438 114.273 115.700 0.017 0.000 2.446 169 S HA -0.073 4.396 4.470 -0.002 0.000 0.225 169 S C 1.706 176.291 174.600 -0.025 0.000 1.016 169 S CA 1.499 59.694 58.200 -0.010 0.000 0.943 169 S CB -0.733 62.453 63.200 -0.023 0.000 0.786 169 S HN 0.395 nan 8.310 nan 0.000 0.508 170 T N 1.625 116.170 114.554 -0.015 0.000 2.942 170 T HA 0.149 4.498 4.350 -0.002 0.000 0.265 170 T C 1.194 175.869 174.700 -0.042 0.000 1.062 170 T CA 0.934 63.002 62.100 -0.053 0.000 1.139 170 T CB -0.419 68.404 68.868 -0.074 0.000 0.883 170 T HN 0.472 nan 8.240 nan 0.000 0.468 171 F N 3.309 123.198 119.950 -0.102 0.000 2.163 171 F HA 0.001 4.527 4.527 -0.002 0.000 0.297 171 F C 2.194 177.951 175.800 -0.072 0.000 1.094 171 F CA 1.025 58.979 58.000 -0.078 0.000 1.290 171 F CB -0.295 38.679 39.000 -0.042 0.000 1.017 171 F HN 0.072 nan 8.300 nan 0.000 0.483 172 K N -0.167 120.080 120.400 -0.255 0.000 2.103 172 K HA -0.120 4.198 4.320 -0.002 0.000 0.207 172 K C 1.792 178.215 176.600 -0.295 0.000 1.048 172 K CA 1.951 58.041 56.287 -0.329 0.000 0.930 172 K CB -1.134 31.281 32.500 -0.141 0.000 0.716 172 K HN 0.278 nan 8.250 nan 0.000 0.444 173 V N 2.152 121.936 119.914 -0.217 0.000 2.270 173 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 173 V C 2.429 178.392 176.094 -0.218 0.000 1.043 173 V CA 1.481 63.676 62.300 -0.176 0.000 1.014 173 V CB -0.439 31.301 31.823 -0.138 0.000 0.645 173 V HN 0.286 nan 8.190 nan 0.000 0.447 174 L N -0.279 120.770 121.223 -0.291 0.000 2.131 174 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 174 L C 2.712 179.431 176.870 -0.252 0.000 1.092 174 L CA 1.551 56.198 54.840 -0.321 0.000 0.759 174 L CB -0.595 41.208 42.059 -0.427 0.000 0.903 174 L HN 0.294 nan 8.230 nan 0.000 0.435 175 R N 0.746 120.958 120.500 -0.481 0.000 2.066 175 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 175 R C 1.932 178.079 176.300 -0.255 0.000 1.131 175 R CA 1.763 57.558 56.100 -0.507 0.000 0.955 175 R CB -0.216 29.548 30.300 -0.894 0.000 0.851 175 R HN 0.484 nan 8.270 nan 0.000 0.432 176 N N -0.318 118.257 118.700 -0.207 0.000 2.120 176 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 176 N C 1.792 177.273 175.510 -0.049 0.000 1.024 176 N CA 1.366 54.356 53.050 -0.100 0.000 0.852 176 N CB 0.035 38.471 38.487 -0.085 0.000 1.003 176 N HN 0.023 nan 8.380 nan 0.000 0.424 177 V N 0.925 120.817 119.914 -0.037 0.000 2.427 177 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 177 V C 2.163 178.320 176.094 0.104 0.000 1.051 177 V CA 1.675 64.004 62.300 0.048 0.000 1.048 177 V CB -0.714 31.152 31.823 0.072 0.000 0.666 177 V HN 0.380 nan 8.190 nan 0.000 0.456 178 T N -0.135 114.442 114.554 0.038 0.000 2.821 178 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 178 T C 1.958 176.576 174.700 -0.137 0.000 1.046 178 T CA 1.445 63.490 62.100 -0.091 0.000 1.139 178 T CB -0.101 68.563 68.868 -0.340 0.000 0.871 178 T HN 0.277 nan 8.240 nan 0.000 0.454 179 V N 1.201 121.053 119.914 -0.102 0.000 2.307 179 V HA -0.126 3.993 4.120 -0.002 0.000 0.245 179 V C 2.641 178.768 176.094 0.054 0.000 1.045 179 V CA 1.281 63.551 62.300 -0.050 0.000 1.024 179 V CB -0.591 31.192 31.823 -0.066 0.000 0.651 179 V HN 0.308 nan 8.190 nan 0.000 0.449 180 V N -0.270 119.681 119.914 0.062 0.000 2.307 180 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 180 V C 2.265 178.453 176.094 0.156 0.000 1.045 180 V CA 1.877 64.228 62.300 0.085 0.000 1.024 180 V CB -0.502 31.356 31.823 0.058 0.000 0.651 180 V HN 0.415 nan 8.190 nan 0.000 0.449 181 L N -1.880 119.483 121.223 0.233 0.000 2.027 181 L HA -0.143 4.196 4.340 -0.002 0.000 0.206 181 L C 2.493 179.664 176.870 0.502 0.000 1.074 181 L CA 1.713 56.751 54.840 0.328 0.000 0.745 181 L CB -0.596 41.701 42.059 0.396 0.000 0.898 181 L HN 0.380 nan 8.230 nan 0.000 0.433 182 W N 0.354 121.764 121.300 0.183 0.000 2.363 182 W HA -0.132 4.527 4.660 -0.002 0.000 0.296 182 W C 2.880 179.501 176.519 0.170 0.000 1.212 182 W CA 1.050 58.478 57.345 0.139 0.000 1.260 182 W CB -0.968 28.478 29.460 -0.023 0.000 1.131 182 W HN 0.025 nan 8.180 nan 0.000 0.530 183 S N -0.101 115.801 115.700 0.338 0.000 2.419 183 S HA -0.121 4.348 4.470 -0.002 0.000 0.233 183 S C 1.970 176.692 174.600 0.203 0.000 1.016 183 S CA 1.309 59.637 58.200 0.214 0.000 0.974 183 S CB -0.583 62.697 63.200 0.134 0.000 0.786 183 S HN 0.251 nan 8.310 nan 0.000 0.492 184 A N -0.114 122.824 122.820 0.197 0.000 2.067 184 A HA 0.100 4.419 4.320 -0.002 0.000 0.217 184 A C 1.662 179.312 177.584 0.109 0.000 1.156 184 A CA 0.546 52.645 52.037 0.103 0.000 0.683 184 A CB -0.628 18.369 19.000 -0.004 0.000 0.808 184 A HN 0.491 nan 8.150 nan 0.000 0.455 185 Y N 0.949 121.310 120.300 0.101 0.000 2.128 185 Y HA -0.143 4.406 4.550 -0.002 0.000 0.284 185 Y C 0.033 176.123 175.900 0.317 0.000 1.154 185 Y CA 2.230 60.434 58.100 0.173 0.000 1.149 185 Y CB -1.217 37.226 38.460 -0.029 0.000 0.976 185 Y HN 0.347 nan 8.280 nan 0.000 0.505 186 P HA -0.126 nan 4.420 nan 0.000 0.218 186 P C 1.644 179.360 177.300 0.692 0.000 1.149 186 P CA 1.645 65.100 63.100 0.592 0.000 0.817 186 P CB 0.009 31.923 31.700 0.357 0.000 0.785 187 V N 0.289 120.460 119.914 0.427 0.000 2.379 187 V HA -0.156 3.963 4.120 -0.002 0.000 0.245 187 V C 2.865 179.095 176.094 0.227 0.000 1.044 187 V CA 1.489 63.969 62.300 0.299 0.000 1.036 187 V CB -1.158 30.770 31.823 0.175 0.000 0.664 187 V HN -0.069 nan 8.190 nan 0.000 0.453 188 V N -1.235 118.779 119.914 0.166 0.000 2.407 188 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 188 V C 1.975 178.200 176.094 0.218 0.000 1.055 188 V CA 2.285 64.588 62.300 0.003 0.000 1.049 188 V CB -0.722 30.868 31.823 -0.388 0.000 0.662 188 V HN 0.761 nan 8.190 nan 0.000 0.455 189 W N -0.072 121.404 121.300 0.294 0.000 2.409 189 W HA -0.105 4.554 4.660 -0.002 0.000 0.299 189 W C 2.186 178.805 176.519 0.167 0.000 1.203 189 W CA 1.228 58.801 57.345 0.380 0.000 1.298 189 W CB -0.082 29.708 29.460 0.550 0.000 1.127 189 W HN 0.174 nan 8.180 nan 0.000 0.528 190 L N 1.449 122.965 121.223 0.488 0.000 2.046 190 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 190 L C 2.168 179.113 176.870 0.126 0.000 1.077 190 L CA 2.255 57.188 54.840 0.156 0.000 0.747 190 L CB -0.845 41.155 42.059 -0.098 0.000 0.896 190 L HN 0.277 nan 8.230 nan 0.000 0.432 191 I N -3.632 116.998 120.570 0.100 0.000 3.793 191 I HA 0.365 4.534 4.170 -0.002 0.000 0.315 191 I C 1.100 177.245 176.117 0.046 0.000 1.275 191 I CA 0.123 61.460 61.300 0.061 0.000 1.214 191 I CB -0.806 37.215 38.000 0.034 0.000 1.018 191 I HN 0.119 nan 8.210 nan 0.000 0.439 192 G N 0.775 109.595 108.800 0.034 0.000 2.641 192 G HA2 0.237 4.196 3.960 -0.002 0.000 0.239 192 G HA3 0.237 4.196 3.960 -0.002 0.000 0.239 192 G C 0.515 175.408 174.900 -0.011 0.000 1.402 192 G CA 0.032 45.139 45.100 0.012 0.000 1.046 192 G HN 0.145 nan 8.290 nan 0.000 0.565 193 S N -0.397 115.301 115.700 -0.002 0.000 2.419 193 S HA -0.072 4.397 4.470 -0.002 0.000 0.233 193 S C 1.976 176.541 174.600 -0.059 0.000 1.016 193 S CA 1.479 59.685 58.200 0.009 0.000 0.974 193 S CB -0.101 63.127 63.200 0.047 0.000 0.786 193 S HN 0.566 nan 8.310 nan 0.000 0.492 194 E N 0.515 120.502 120.200 -0.355 0.000 2.371 194 E HA 0.188 4.537 4.350 -0.002 0.000 0.194 194 E C 1.435 177.435 176.600 -1.001 0.000 1.012 194 E CA 0.521 56.430 56.400 -0.818 0.000 0.860 194 E CB -0.031 28.606 29.700 -1.771 0.000 0.811 194 E HN 0.471 nan 8.360 nan 0.000 0.502 195 G N -0.383 108.098 108.800 -0.531 0.000 3.306 195 G HA2 0.378 4.337 3.960 -0.002 0.000 0.202 195 G HA3 0.378 4.337 3.960 -0.002 0.000 0.202 195 G C 0.891 175.968 174.900 0.295 0.000 1.673 195 G CA 0.032 45.024 45.100 -0.180 0.000 0.776 195 G HN 0.144 nan 8.290 nan 0.000 0.740 196 A N -0.390 122.649 122.820 0.364 0.000 2.216 196 A HA 0.390 4.709 4.320 -0.002 0.000 0.214 196 A C 1.974 179.704 177.584 0.242 0.000 1.160 196 A CA 1.573 53.805 52.037 0.324 0.000 0.725 196 A CB -1.036 18.056 19.000 0.152 0.000 0.784 196 A HN 2.218 nan 8.150 nan 0.000 0.472 197 G N -0.474 108.435 108.800 0.181 0.000 2.341 197 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.292 197 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.292 197 G C 0.650 175.604 174.900 0.089 0.000 1.021 197 G CA 0.745 45.920 45.100 0.126 0.000 0.905 197 G HN 0.528 nan 8.290 nan 0.000 0.508 198 I N -1.172 119.441 120.570 0.072 0.000 2.400 198 I HA 0.019 4.188 4.170 -0.002 0.000 0.248 198 I C 1.171 177.306 176.117 0.030 0.000 1.109 198 I CA 0.649 61.977 61.300 0.046 0.000 1.425 198 I CB 0.051 38.071 38.000 0.034 0.000 1.094 198 I HN 0.090 nan 8.210 nan 0.000 0.425 199 V N 4.009 123.937 119.914 0.023 0.000 2.383 199 V HA 0.225 4.344 4.120 -0.002 0.000 0.275 199 V C -1.848 174.259 176.094 0.022 0.000 1.036 199 V CA -1.664 60.641 62.300 0.008 0.000 0.889 199 V CB 0.711 32.523 31.823 -0.019 0.000 0.985 199 V HN 0.083 nan 8.190 nan 0.000 0.459 200 P HA -0.039 nan 4.420 nan 0.000 0.271 200 P C 0.792 178.128 177.300 0.061 0.000 1.233 200 P CA -0.260 62.867 63.100 0.044 0.000 0.795 200 P CB 1.059 32.787 31.700 0.047 0.000 0.936 201 L N 1.746 123.021 121.223 0.087 0.000 2.083 201 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 201 L C 2.230 179.196 176.870 0.161 0.000 1.083 201 L CA 2.042 56.962 54.840 0.134 0.000 0.752 201 L CB -1.561 40.589 42.059 0.153 0.000 0.899 201 L HN 0.449 nan 8.230 nan 0.000 0.433 202 N N 0.183 118.979 118.700 0.159 0.000 2.120 202 N HA -0.245 4.494 4.740 -0.002 0.000 0.188 202 N C 1.921 177.525 175.510 0.157 0.000 1.024 202 N CA 2.353 55.540 53.050 0.228 0.000 0.852 202 N CB -0.824 37.796 38.487 0.222 0.000 1.003 202 N HN 0.504 nan 8.380 nan 0.000 0.424 203 I N 1.439 122.039 120.570 0.050 0.000 2.163 203 I HA -0.219 3.949 4.170 -0.002 0.000 0.240 203 I C 2.795 178.819 176.117 -0.155 0.000 1.081 203 I CA 1.462 62.711 61.300 -0.085 0.000 1.353 203 I CB -0.472 37.491 38.000 -0.062 0.000 1.054 203 I HN 0.266 nan 8.210 nan 0.000 0.407 204 E N 0.995 121.154 120.200 -0.069 0.000 2.114 204 E HA -0.273 4.075 4.350 -0.002 0.000 0.199 204 E C 1.978 178.564 176.600 -0.024 0.000 1.008 204 E CA 2.345 58.691 56.400 -0.090 0.000 0.810 204 E CB -0.053 29.677 29.700 0.049 0.000 0.739 204 E HN 0.407 nan 8.360 nan 0.000 0.456 205 T N 1.428 116.036 114.554 0.090 0.000 2.833 205 T HA -0.147 4.202 4.350 -0.002 0.000 0.269 205 T C 1.743 176.438 174.700 -0.009 0.000 1.054 205 T CA 1.176 63.375 62.100 0.164 0.000 1.135 205 T CB -0.285 68.710 68.868 0.210 0.000 0.869 205 T HN 0.252 nan 8.240 nan 0.000 0.466 206 L N 1.075 122.055 121.223 -0.406 0.000 2.027 206 L HA 0.088 4.427 4.340 -0.002 0.000 0.206 206 L C 2.074 178.682 176.870 -0.437 0.000 1.074 206 L CA 1.624 55.959 54.840 -0.842 0.000 0.745 206 L CB -0.956 40.266 42.059 -1.396 0.000 0.898 206 L HN 0.204 nan 8.230 nan 0.000 0.433 207 L N -1.430 119.573 121.223 -0.366 0.000 2.046 207 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 207 L C 2.464 179.173 176.870 -0.269 0.000 1.077 207 L CA 1.229 55.859 54.840 -0.350 0.000 0.747 207 L CB -0.645 41.145 42.059 -0.448 0.000 0.896 207 L HN 0.228 nan 8.230 nan 0.000 0.432 208 F N 0.220 120.127 119.950 -0.072 0.000 2.186 208 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 208 F C 2.555 178.434 175.800 0.132 0.000 1.090 208 F CA 1.496 59.518 58.000 0.036 0.000 1.307 208 F CB -0.684 38.412 39.000 0.160 0.000 1.019 208 F HN 0.128 nan 8.300 nan 0.000 0.489 209 M N -1.072 118.709 119.600 0.302 0.000 2.159 209 M HA -0.103 4.376 4.480 -0.002 0.000 0.263 209 M C 1.688 178.066 176.300 0.130 0.000 1.063 209 M CA 1.814 57.264 55.300 0.248 0.000 1.110 209 M CB -1.164 31.531 32.600 0.158 0.000 1.374 209 M HN -0.100 nan 8.290 nan 0.000 0.411 210 V N 1.288 121.225 119.914 0.037 0.000 2.343 210 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 210 V C 2.587 178.715 176.094 0.057 0.000 1.051 210 V CA 1.782 64.087 62.300 0.008 0.000 1.036 210 V CB -0.823 30.955 31.823 -0.075 0.000 0.654 210 V HN 0.571 nan 8.190 nan 0.000 0.451 211 L N -0.558 120.693 121.223 0.047 0.000 2.044 211 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 211 L C 2.459 179.493 176.870 0.274 0.000 1.075 211 L CA 1.515 56.397 54.840 0.070 0.000 0.747 211 L CB -0.779 41.121 42.059 -0.266 0.000 0.903 211 L HN 0.328 nan 8.230 nan 0.000 0.435 212 D N 0.058 120.681 120.400 0.373 0.000 2.092 212 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 212 D C 2.260 178.745 176.300 0.308 0.000 0.994 212 D CA 1.540 55.804 54.000 0.441 0.000 0.828 212 D CB -0.126 41.008 40.800 0.558 0.000 0.963 212 D HN 0.121 nan 8.370 nan 0.000 0.450 213 V N 1.000 121.049 119.914 0.225 0.000 2.490 213 V HA -0.178 3.941 4.120 -0.002 0.000 0.250 213 V C 2.536 178.747 176.094 0.195 0.000 1.061 213 V CA 1.438 63.842 62.300 0.173 0.000 1.064 213 V CB -0.347 31.534 31.823 0.097 0.000 0.670 213 V HN 0.104 nan 8.190 nan 0.000 0.461 214 S N 0.296 116.110 115.700 0.189 0.000 2.387 214 S HA -0.017 4.451 4.470 -0.002 0.000 0.226 214 S C 2.073 176.829 174.600 0.260 0.000 1.026 214 S CA 1.200 59.515 58.200 0.193 0.000 0.972 214 S CB -0.290 63.001 63.200 0.153 0.000 0.814 214 S HN 0.634 nan 8.310 nan 0.000 0.477 215 A N 0.733 123.727 122.820 0.290 0.000 2.206 215 A HA 0.128 4.446 4.320 -0.002 0.000 0.211 215 A C 1.868 179.627 177.584 0.291 0.000 1.158 215 A CA 0.755 52.994 52.037 0.336 0.000 0.761 215 A CB -0.008 19.200 19.000 0.346 0.000 0.801 215 A HN 0.360 nan 8.150 nan 0.000 0.473 216 K N -1.328 119.245 120.400 0.288 0.000 2.324 216 K HA 0.157 4.476 4.320 -0.002 0.000 0.222 216 K C 1.667 178.497 176.600 0.382 0.000 1.107 216 K CA 0.835 57.290 56.287 0.281 0.000 0.873 216 K CB -0.038 32.621 32.500 0.266 0.000 1.270 216 K HN 0.135 nan 8.250 nan 0.000 0.456 217 V N 1.247 121.384 119.914 0.372 0.000 2.453 217 V HA -0.100 4.019 4.120 -0.002 0.000 0.247 217 V C 2.237 178.585 176.094 0.424 0.000 1.048 217 V CA 2.182 64.756 62.300 0.455 0.000 1.049 217 V CB -0.686 31.302 31.823 0.275 0.000 0.672 217 V HN 0.540 nan 8.190 nan 0.000 0.457 218 G N -0.980 108.009 108.800 0.316 0.000 2.448 218 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 218 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 218 G C 1.505 176.561 174.900 0.260 0.000 1.135 218 G CA 0.692 45.944 45.100 0.253 0.000 0.784 218 G HN 0.485 nan 8.290 nan 0.000 0.543 219 F N 2.132 122.172 119.950 0.150 0.000 2.149 219 F HA 0.174 4.700 4.527 -0.002 0.000 0.294 219 F C 2.520 178.339 175.800 0.032 0.000 1.095 219 F CA 1.373 59.429 58.000 0.095 0.000 1.276 219 F CB -0.402 38.671 39.000 0.121 0.000 1.023 219 F HN 0.091 nan 8.300 nan 0.000 0.480 220 G N 1.051 110.058 108.800 0.346 0.000 2.421 220 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 220 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 220 G C 1.793 176.591 174.900 -0.170 0.000 1.171 220 G CA 1.171 46.215 45.100 -0.094 0.000 0.775 220 G HN 0.419 nan 8.290 nan 0.000 0.543 221 L N 0.153 121.497 121.223 0.201 0.000 2.012 221 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 221 L C 2.903 179.829 176.870 0.093 0.000 1.073 221 L CA 0.911 55.929 54.840 0.297 0.000 0.748 221 L CB -0.407 41.874 42.059 0.370 0.000 0.891 221 L HN 0.218 nan 8.230 nan 0.000 0.431 222 I N -0.587 119.984 120.570 0.001 0.000 2.179 222 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 222 I C 2.511 178.528 176.117 -0.166 0.000 1.088 222 I CA 1.122 62.372 61.300 -0.084 0.000 1.357 222 I CB -0.266 37.645 38.000 -0.148 0.000 1.051 222 I HN 0.240 nan 8.210 nan 0.000 0.409 223 L N 0.829 121.887 121.223 -0.275 0.000 2.056 223 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 223 L C 2.180 178.859 176.870 -0.318 0.000 1.078 223 L CA 1.833 56.467 54.840 -0.344 0.000 0.749 223 L CB -0.377 41.441 42.059 -0.400 0.000 0.901 223 L HN 0.123 nan 8.230 nan 0.000 0.433 224 L N -0.370 120.688 121.223 -0.275 0.000 2.313 224 L HA -0.030 4.309 4.340 -0.002 0.000 0.214 224 L C 2.654 179.523 176.870 -0.003 0.000 1.119 224 L CA 0.954 55.635 54.840 -0.266 0.000 0.809 224 L CB -0.557 41.354 42.059 -0.247 0.000 0.933 224 L HN 0.403 nan 8.230 nan 0.000 0.449 225 R N 0.541 121.067 120.500 0.042 0.000 2.161 225 R HA 0.029 4.367 4.340 -0.002 0.000 0.213 225 R C 1.344 177.692 176.300 0.080 0.000 1.055 225 R CA 0.536 56.704 56.100 0.113 0.000 0.996 225 R CB -0.366 30.006 30.300 0.120 0.000 0.901 225 R HN 0.275 nan 8.270 nan 0.000 0.456 226 S N 1.372 117.078 115.700 0.010 0.000 2.596 226 S HA 0.055 4.524 4.470 -0.002 0.000 0.260 226 S C 0.884 175.535 174.600 0.084 0.000 1.336 226 S CA -0.619 57.581 58.200 -0.000 0.000 0.993 226 S CB 1.062 64.219 63.200 -0.073 0.000 0.923 226 S HN 0.526 nan 8.310 nan 0.000 0.567 227 R N -0.031 120.501 120.500 0.053 0.000 2.362 227 R HA 0.311 4.650 4.340 -0.002 0.000 0.227 227 R C 1.244 177.655 176.300 0.185 0.000 0.905 227 R CA 0.613 56.764 56.100 0.085 0.000 1.067 227 R CB -1.062 29.129 30.300 -0.182 0.000 1.078 227 R HN 0.681 nan 8.270 nan 0.000 0.516 228 A N 2.066 124.921 122.820 0.058 0.000 2.235 228 A HA 0.083 4.402 4.320 -0.002 0.000 0.208 228 A C 1.930 179.477 177.584 -0.063 0.000 1.172 228 A CA 0.380 52.415 52.037 -0.003 0.000 0.786 228 A CB -0.505 18.451 19.000 -0.073 0.000 0.804 228 A HN 0.505 nan 8.150 nan 0.000 0.479 229 I N -5.316 115.206 120.570 -0.080 0.000 3.684 229 I HA 0.231 4.400 4.170 -0.002 0.000 0.304 229 I C -0.234 175.827 176.117 -0.093 0.000 1.278 229 I CA 0.028 61.111 61.300 -0.361 0.000 1.272 229 I CB -0.171 37.467 38.000 -0.603 0.000 1.029 229 I HN 0.080 nan 8.210 nan 0.000 0.458 230 F N 3.506 123.452 119.950 -0.007 0.000 2.560 230 F HA 0.582 5.108 4.527 -0.002 0.000 0.338 230 F C 1.682 177.512 175.800 0.050 0.000 1.201 230 F CA -0.808 57.221 58.000 0.049 0.000 1.291 230 F CB -0.475 38.544 39.000 0.030 0.000 1.627 230 F HN 0.111 nan 8.300 nan 0.000 0.588 231 G N 0.000 108.912 108.800 0.187 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.183 45.100 0.138 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925