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 3nbv_1_B DATA FIRST_RESID 0 DATA SEQUENCE VPRGSQILCV GLVVLDVISL VDKYPKEDSE IRCLSQRWQR GGNASNSCTV DATA SEQUENCE LSLLGAPCAF MGSMAPGHVA DFLVADFRRR GVDVSQVAWQ SKGDTPSSCC DATA SEQUENCE IINNSNGNRT IVLHDTSLPD VSATDFEKVD LTQFKWIHIE GRNASEQVKM DATA SEQUENCE LQRIDAHNTR QPPEQKIRVS VEVEKPREEL FQLFGYGDVV FVSKDVAKHL DATA SEQUENCE GFQSAEEALR GLYGRVRKGA VLVCAWAEEG ADALGPDGKL LHSDAFPPPR DATA SEQUENCE VVDTLGAGDT FNASVIFSLS QGRSVQEALR FGCQVAGKKC GLQGFDGIV 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.053 176.094 -0.069 0.000 1.182 0 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 0 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 1 P HA 0.254 nan 4.420 nan 0.000 0.268 1 P C 0.046 177.311 177.300 -0.058 0.000 1.205 1 P CA -0.349 62.727 63.100 -0.040 0.000 0.771 1 P CB 0.474 32.163 31.700 -0.019 0.000 0.858 2 R N 1.980 122.449 120.500 -0.052 0.000 2.537 2 R HA 0.165 4.504 4.340 -0.001 0.000 0.281 2 R C 0.906 177.188 176.300 -0.029 0.000 0.988 2 R CA 1.165 57.234 56.100 -0.053 0.000 1.077 2 R CB -0.648 29.636 30.300 -0.027 0.000 0.932 2 R HN 0.837 nan 8.270 nan 0.000 0.409 3 G N 2.679 111.460 108.800 -0.032 0.000 2.273 3 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.280 3 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.280 3 G C 0.452 175.379 174.900 0.045 0.000 1.047 3 G CA 0.710 45.825 45.100 0.025 0.000 0.869 3 G HN 0.781 nan 8.290 nan 0.000 0.502 4 S N -2.256 113.460 115.700 0.025 0.000 2.524 4 S HA 0.341 4.810 4.470 -0.001 0.000 0.222 4 S C 0.752 175.412 174.600 0.099 0.000 1.040 4 S CA 0.469 58.699 58.200 0.049 0.000 0.915 4 S CB 0.507 63.718 63.200 0.018 0.000 0.831 4 S HN 0.581 nan 8.310 nan 0.000 0.492 5 Q N 0.353 120.233 119.800 0.134 0.000 2.257 5 Q HA 0.622 4.961 4.340 -0.001 0.000 0.262 5 Q C -1.241 174.975 176.000 0.361 0.000 0.997 5 Q CA -0.593 55.352 55.803 0.238 0.000 0.873 5 Q CB 2.022 30.928 28.738 0.280 0.000 1.312 5 Q HN 0.391 nan 8.270 nan 0.000 0.450 6 I N 2.384 123.129 120.570 0.291 0.000 2.354 6 I HA 0.223 4.392 4.170 -0.001 0.000 0.292 6 I C -0.933 175.297 176.117 0.188 0.000 0.989 6 I CA -0.762 60.698 61.300 0.266 0.000 1.188 6 I CB 1.176 39.265 38.000 0.149 0.000 1.342 6 I HN 0.298 nan 8.210 nan 0.000 0.457 7 L N 7.776 129.044 121.223 0.076 0.000 2.295 7 L HA 0.524 4.864 4.340 -0.001 0.000 0.285 7 L C -0.894 175.968 176.870 -0.013 0.000 1.035 7 L CA 0.034 54.783 54.840 -0.153 0.000 0.806 7 L CB 1.069 42.670 42.059 -0.763 0.000 1.214 7 L HN 0.631 nan 8.230 nan 0.000 0.426 8 C N 4.747 124.048 119.300 0.001 0.000 2.319 8 C HA 0.666 5.125 4.460 -0.001 0.000 0.323 8 C C -0.186 174.745 174.990 -0.098 0.000 1.277 8 C CA -1.052 58.009 59.018 0.073 0.000 1.517 8 C CB 0.956 28.812 27.740 0.192 0.000 2.206 8 C HN 0.569 nan 8.230 nan 0.000 0.486 9 V N 3.976 123.807 119.914 -0.139 0.000 2.370 9 V HA 0.938 5.057 4.120 -0.001 0.000 0.283 9 V C 0.665 176.655 176.094 -0.174 0.000 1.023 9 V CA 0.600 62.741 62.300 -0.265 0.000 0.857 9 V CB 0.850 32.513 31.823 -0.266 0.000 0.985 9 V HN 1.248 nan 8.190 nan 0.000 0.443 10 G N 3.610 112.305 108.800 -0.174 0.000 2.392 10 G HA2 0.385 4.345 3.960 -0.001 0.000 0.260 10 G HA3 0.385 4.345 3.960 -0.001 0.000 0.260 10 G C -1.821 173.147 174.900 0.113 0.000 1.226 10 G CA -0.803 44.290 45.100 -0.011 0.000 0.913 10 G HN 0.614 nan 8.290 nan 0.000 0.483 11 L N 0.591 121.909 121.223 0.159 0.000 2.350 11 L HA 0.802 5.142 4.340 -0.001 0.000 0.275 11 L C -0.070 176.936 176.870 0.227 0.000 1.099 11 L CA -0.604 54.325 54.840 0.147 0.000 0.808 11 L CB 1.512 43.601 42.059 0.050 0.000 1.149 11 L HN 0.718 nan 8.230 nan 0.000 0.442 12 V N 6.254 126.271 119.914 0.171 0.000 2.656 12 V HA 0.780 4.899 4.120 -0.001 0.000 0.307 12 V C -1.287 174.770 176.094 -0.061 0.000 1.051 12 V CA -0.355 61.944 62.300 -0.002 0.000 0.893 12 V CB 2.120 33.882 31.823 -0.101 0.000 0.999 12 V HN 0.720 nan 8.190 nan 0.000 0.426 13 V N 7.236 127.096 119.914 -0.091 0.000 2.971 13 V HA 0.625 4.744 4.120 -0.001 0.000 0.309 13 V C -1.346 174.710 176.094 -0.063 0.000 1.130 13 V CA -0.843 61.400 62.300 -0.096 0.000 0.964 13 V CB 2.168 33.931 31.823 -0.100 0.000 1.029 13 V HN 1.002 nan 8.190 nan 0.000 0.427 14 L N 5.134 126.317 121.223 -0.066 0.000 2.278 14 L HA 0.605 4.944 4.340 -0.001 0.000 0.287 14 L C -0.522 176.263 176.870 -0.142 0.000 1.072 14 L CA 0.387 55.175 54.840 -0.088 0.000 0.819 14 L CB 0.682 42.638 42.059 -0.171 0.000 1.176 14 L HN 0.631 nan 8.230 nan 0.000 0.435 15 D N 4.864 125.203 120.400 -0.103 0.000 2.280 15 D HA 0.304 4.943 4.640 -0.001 0.000 0.236 15 D C -0.651 175.553 176.300 -0.159 0.000 1.082 15 D CA -0.054 53.885 54.000 -0.101 0.000 0.834 15 D CB 2.103 42.882 40.800 -0.036 0.000 1.100 15 D HN 0.306 nan 8.370 nan 0.000 0.486 16 V N 4.064 123.854 119.914 -0.207 0.000 2.370 16 V HA 0.401 4.520 4.120 -0.001 0.000 0.279 16 V C 0.433 176.491 176.094 -0.061 0.000 1.029 16 V CA -0.618 61.559 62.300 -0.204 0.000 0.870 16 V CB 1.137 32.760 31.823 -0.333 0.000 0.984 16 V HN 0.362 nan 8.190 nan 0.000 0.451 17 I N 3.763 124.340 120.570 0.010 0.000 2.418 17 I HA 0.451 4.620 4.170 -0.001 0.000 0.287 17 I C -0.070 176.069 176.117 0.037 0.000 1.008 17 I CA -0.027 61.285 61.300 0.019 0.000 1.104 17 I CB 1.957 39.968 38.000 0.018 0.000 1.264 17 I HN 0.501 nan 8.210 nan 0.000 0.438 18 S N 6.455 122.171 115.700 0.027 0.000 2.478 18 S HA 0.553 5.022 4.470 -0.001 0.000 0.312 18 S C -0.701 173.914 174.600 0.025 0.000 1.094 18 S CA -0.483 57.735 58.200 0.029 0.000 1.081 18 S CB 1.778 64.991 63.200 0.022 0.000 1.007 18 S HN 0.388 nan 8.310 nan 0.000 0.475 19 L N 5.667 126.903 121.223 0.022 0.000 2.275 19 L HA 0.762 5.101 4.340 -0.001 0.000 0.288 19 L C -0.616 176.265 176.870 0.018 0.000 1.046 19 L CA -0.323 54.529 54.840 0.020 0.000 0.805 19 L CB 1.083 43.151 42.059 0.014 0.000 1.193 19 L HN 0.508 nan 8.230 nan 0.000 0.426 20 V N 1.124 121.053 119.914 0.025 0.000 3.040 20 V HA 0.596 4.716 4.120 -0.001 0.000 0.312 20 V C 0.300 176.409 176.094 0.025 0.000 1.115 20 V CA -0.697 61.615 62.300 0.020 0.000 0.998 20 V CB 1.693 33.527 31.823 0.018 0.000 1.042 20 V HN 0.681 nan 8.190 nan 0.000 0.433 21 D N 1.646 122.056 120.400 0.017 0.000 2.092 21 D HA -0.044 4.595 4.640 -0.001 0.000 0.193 21 D C 0.646 176.964 176.300 0.031 0.000 0.994 21 D CA 2.324 56.335 54.000 0.019 0.000 0.828 21 D CB 0.096 40.903 40.800 0.011 0.000 0.963 21 D HN 0.875 nan 8.370 nan 0.000 0.450 22 K N -1.441 118.981 120.400 0.037 0.000 2.532 22 K HA 0.239 4.558 4.320 -0.001 0.000 0.265 22 K C -1.043 175.612 176.600 0.092 0.000 0.948 22 K CA -1.001 55.325 56.287 0.066 0.000 0.842 22 K CB 1.262 33.792 32.500 0.050 0.000 1.392 22 K HN -0.222 nan 8.250 nan 0.000 0.436 23 Y N 2.784 123.081 120.300 -0.004 0.000 2.805 23 Y HA 0.067 4.617 4.550 -0.000 0.000 0.331 23 Y C -2.104 173.794 175.900 -0.005 0.000 1.241 23 Y CA -0.876 57.221 58.100 -0.005 0.000 1.546 23 Y CB 0.315 38.772 38.460 -0.005 0.000 1.248 23 Y HN 0.491 nan 8.280 nan 0.000 0.559 24 P HA 0.123 nan 4.420 nan 0.000 0.276 24 P C -1.087 175.991 177.300 -0.369 0.000 1.230 24 P CA -0.197 62.693 63.100 -0.349 0.000 0.776 24 P CB 0.542 32.043 31.700 -0.333 0.000 0.888 25 K N 1.801 122.109 120.400 -0.154 0.000 2.326 25 K HA 0.076 4.395 4.320 -0.001 0.000 0.275 25 K C 0.498 177.040 176.600 -0.096 0.000 1.018 25 K CA -0.367 55.871 56.287 -0.082 0.000 0.962 25 K CB 0.551 33.033 32.500 -0.029 0.000 0.953 25 K HN 0.500 nan 8.250 nan 0.000 0.475 26 E N 1.753 121.918 120.200 -0.059 0.000 2.502 26 E HA -0.208 4.141 4.350 -0.001 0.000 0.261 26 E C -0.386 176.189 176.600 -0.041 0.000 0.974 26 E CA 0.600 56.971 56.400 -0.048 0.000 0.936 26 E CB 0.198 29.889 29.700 -0.015 0.000 0.926 26 E HN 0.613 nan 8.360 nan 0.000 0.459 27 D N 1.497 121.870 120.400 -0.044 0.000 3.068 27 D HA -0.170 4.470 4.640 -0.001 0.000 0.218 27 D C -0.909 175.369 176.300 -0.037 0.000 1.145 27 D CA 1.290 55.270 54.000 -0.034 0.000 0.896 27 D CB -1.096 39.690 40.800 -0.022 0.000 1.105 27 D HN 0.381 nan 8.370 nan 0.000 0.423 28 S N -0.818 114.851 115.700 -0.051 0.000 2.718 28 S HA 0.669 5.138 4.470 -0.001 0.000 0.300 28 S C -0.136 174.434 174.600 -0.051 0.000 1.117 28 S CA -0.784 57.387 58.200 -0.048 0.000 1.002 28 S CB 2.540 65.708 63.200 -0.054 0.000 1.092 28 S HN 0.275 nan 8.310 nan 0.000 0.542 29 E N 0.581 120.757 120.200 -0.041 0.000 2.199 29 E HA 0.625 4.974 4.350 -0.001 0.000 0.265 29 E C -0.886 175.693 176.600 -0.036 0.000 0.882 29 E CA -0.901 55.477 56.400 -0.037 0.000 0.759 29 E CB 1.093 30.777 29.700 -0.026 0.000 1.148 29 E HN 0.771 nan 8.360 nan 0.000 0.412 30 I N 0.063 120.610 120.570 -0.039 0.000 2.934 30 I HA 0.604 4.774 4.170 -0.001 0.000 0.306 30 I C -0.764 175.339 176.117 -0.024 0.000 1.110 30 I CA -1.314 59.967 61.300 -0.033 0.000 1.019 30 I CB 2.139 40.114 38.000 -0.042 0.000 1.227 30 I HN 0.320 nan 8.210 nan 0.000 0.434 31 R N 2.476 122.965 120.500 -0.017 0.000 2.297 31 R HA 0.507 4.846 4.340 -0.001 0.000 0.308 31 R C -0.368 175.927 176.300 -0.009 0.000 1.029 31 R CA -0.549 55.544 56.100 -0.011 0.000 0.929 31 R CB 1.231 31.526 30.300 -0.009 0.000 1.046 31 R HN 0.922 nan 8.270 nan 0.000 0.461 32 C N 1.718 121.016 119.300 -0.005 0.000 2.422 32 C HA 0.358 4.817 4.460 -0.001 0.000 0.364 32 C C 1.904 176.895 174.990 0.002 0.000 1.251 32 C CA -0.933 58.086 59.018 0.000 0.000 2.441 32 C CB -0.103 27.641 27.740 0.007 0.000 2.393 32 C HN 0.886 nan 8.230 nan 0.000 0.606 33 L N 1.590 122.815 121.223 0.004 0.000 2.131 33 L HA 0.112 4.451 4.340 -0.001 0.000 0.206 33 L C 1.359 178.230 176.870 0.003 0.000 1.087 33 L CA 1.471 56.312 54.840 0.003 0.000 0.767 33 L CB -0.579 41.482 42.059 0.004 0.000 0.917 33 L HN 1.017 nan 8.230 nan 0.000 0.441 34 S N -1.869 113.835 115.700 0.007 0.000 2.565 34 S HA 0.517 4.986 4.470 -0.001 0.000 0.269 34 S C -1.043 173.569 174.600 0.021 0.000 1.153 34 S CA -0.856 57.349 58.200 0.009 0.000 0.835 34 S CB 2.689 65.892 63.200 0.006 0.000 1.122 34 S HN 0.118 nan 8.310 nan 0.000 0.462 35 Q N 0.216 120.032 119.800 0.028 0.000 2.315 35 Q HA 0.600 4.940 4.340 -0.001 0.000 0.273 35 Q C -1.737 174.312 176.000 0.082 0.000 1.053 35 Q CA -0.576 55.264 55.803 0.062 0.000 0.817 35 Q CB 1.967 30.752 28.738 0.078 0.000 1.326 35 Q HN 0.784 nan 8.270 nan 0.000 0.423 36 R N 2.145 122.727 120.500 0.137 0.000 2.621 36 R HA 0.417 4.757 4.340 -0.001 0.000 0.284 36 R C -1.655 174.835 176.300 0.318 0.000 0.998 36 R CA -0.590 55.607 56.100 0.161 0.000 0.895 36 R CB 1.406 31.762 30.300 0.092 0.000 1.195 36 R HN 0.500 nan 8.270 nan 0.000 0.450 37 W N 2.496 123.744 121.300 -0.088 0.000 2.391 37 W HA 0.425 5.084 4.660 -0.002 0.000 0.311 37 W C -0.002 176.528 176.519 0.017 0.000 1.087 37 W CA -0.448 56.785 57.345 -0.186 0.000 1.209 37 W CB 1.154 30.278 29.460 -0.560 0.000 1.273 37 W HN 0.331 nan 8.180 nan 0.000 0.482 38 Q N 1.596 121.529 119.800 0.221 0.000 2.397 38 Q HA 0.429 4.768 4.340 -0.001 0.000 0.275 38 Q C -0.521 175.610 176.000 0.219 0.000 1.090 38 Q CA -1.371 54.573 55.803 0.235 0.000 0.809 38 Q CB 3.326 32.122 28.738 0.097 0.000 1.362 38 Q HN 0.374 nan 8.270 nan 0.000 0.431 39 R N 0.593 121.188 120.500 0.158 0.000 2.298 39 R HA 0.551 4.890 4.340 -0.001 0.000 0.310 39 R C -0.446 175.823 176.300 -0.051 0.000 1.068 39 R CA 0.141 56.231 56.100 -0.016 0.000 0.957 39 R CB 0.403 30.548 30.300 -0.258 0.000 1.003 39 R HN 0.754 nan 8.270 nan 0.000 0.454 40 G N 1.180 109.943 108.800 -0.061 0.000 3.140 40 G HA2 0.695 4.654 3.960 -0.001 0.000 0.271 40 G HA3 0.695 4.654 3.960 -0.001 0.000 0.271 40 G C -0.651 174.225 174.900 -0.040 0.000 1.370 40 G CA -0.617 44.468 45.100 -0.024 0.000 1.014 40 G HN 0.918 nan 8.290 nan 0.000 0.541 41 G N -0.954 107.851 108.800 0.008 0.000 2.784 41 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.686 41 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.686 41 G C 0.288 175.223 174.900 0.059 0.000 1.156 41 G CA 0.192 45.310 45.100 0.032 0.000 0.757 41 G HN 0.635 nan 8.290 nan 0.000 0.642 42 N N 0.528 119.275 118.700 0.079 0.000 2.058 42 N HA -0.089 4.650 4.740 -0.001 0.000 0.191 42 N C 2.821 178.396 175.510 0.108 0.000 1.037 42 N CA 2.250 55.350 53.050 0.083 0.000 0.848 42 N CB -0.498 38.038 38.487 0.081 0.000 1.021 42 N HN 1.093 nan 8.380 nan 0.000 0.422 43 A N 0.403 123.328 122.820 0.174 0.000 1.933 43 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 43 A C 2.473 180.224 177.584 0.277 0.000 1.175 43 A CA 2.022 54.213 52.037 0.257 0.000 0.628 43 A CB -0.869 18.320 19.000 0.316 0.000 0.814 43 A HN 0.360 nan 8.150 nan 0.000 0.444 44 S N 0.243 116.073 115.700 0.216 0.000 2.348 44 S HA -0.217 4.252 4.470 -0.001 0.000 0.221 44 S C 1.990 176.572 174.600 -0.030 0.000 1.033 44 S CA 1.704 59.926 58.200 0.038 0.000 1.010 44 S CB -0.602 62.474 63.200 -0.207 0.000 0.891 44 S HN 0.614 nan 8.310 nan 0.000 0.442 45 N N 1.438 120.118 118.700 -0.034 0.000 2.061 45 N HA -0.050 4.689 4.740 -0.001 0.000 0.193 45 N C 2.023 177.375 175.510 -0.263 0.000 1.030 45 N CA 1.613 54.597 53.050 -0.110 0.000 0.856 45 N CB -1.020 37.500 38.487 0.055 0.000 1.023 45 N HN 0.413 nan 8.380 nan 0.000 0.424 46 S N 0.236 115.858 115.700 -0.130 0.000 2.370 46 S HA -0.118 4.351 4.470 -0.001 0.000 0.226 46 S C 2.329 176.840 174.600 -0.148 0.000 1.033 46 S CA 0.857 58.957 58.200 -0.167 0.000 1.011 46 S CB -0.436 62.690 63.200 -0.122 0.000 0.852 46 S HN 0.446 nan 8.310 nan 0.000 0.457 47 C N 1.342 120.626 119.300 -0.026 0.000 2.413 47 C HA -0.106 4.353 4.460 -0.001 0.000 0.276 47 C C 2.965 177.913 174.990 -0.069 0.000 1.236 47 C CA 1.338 60.369 59.018 0.021 0.000 1.735 47 C CB -1.735 26.120 27.740 0.192 0.000 2.031 47 C HN 0.619 nan 8.230 nan 0.000 0.474 48 T N 0.759 115.225 114.554 -0.147 0.000 2.665 48 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 48 T C 1.760 176.270 174.700 -0.316 0.000 1.035 48 T CA 1.922 63.880 62.100 -0.236 0.000 1.151 48 T CB -0.382 68.270 68.868 -0.360 0.000 0.862 48 T HN 0.391 nan 8.240 nan 0.000 0.438 49 V N 1.287 120.936 119.914 -0.440 0.000 2.358 49 V HA -0.093 4.026 4.120 -0.001 0.000 0.246 49 V C 2.505 178.425 176.094 -0.290 0.000 1.047 49 V CA 1.349 63.412 62.300 -0.395 0.000 1.035 49 V CB -0.720 30.852 31.823 -0.420 0.000 0.658 49 V HN 0.425 nan 8.190 nan 0.000 0.452 50 L N -0.234 120.842 121.223 -0.244 0.000 2.043 50 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 50 L C 2.675 179.420 176.870 -0.209 0.000 1.075 50 L CA 1.827 56.535 54.840 -0.220 0.000 0.752 50 L CB -0.684 41.305 42.059 -0.117 0.000 0.891 50 L HN 0.290 nan 8.230 nan 0.000 0.432 51 S N -0.093 115.524 115.700 -0.140 0.000 2.356 51 S HA -0.136 4.333 4.470 -0.001 0.000 0.223 51 S C 1.936 176.458 174.600 -0.131 0.000 1.032 51 S CA 1.251 59.390 58.200 -0.101 0.000 1.005 51 S CB -0.296 62.872 63.200 -0.054 0.000 0.867 51 S HN 0.290 nan 8.310 nan 0.000 0.449 52 L N 0.981 122.112 121.223 -0.153 0.000 2.131 52 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 52 L C 2.016 178.774 176.870 -0.188 0.000 1.092 52 L CA 0.830 55.587 54.840 -0.138 0.000 0.759 52 L CB -0.506 41.480 42.059 -0.120 0.000 0.903 52 L HN 0.290 nan 8.230 nan 0.000 0.435 53 L N -0.388 120.647 121.223 -0.313 0.000 2.376 53 L HA -0.010 4.329 4.340 -0.001 0.000 0.219 53 L C 1.469 178.032 176.870 -0.512 0.000 1.133 53 L CA 0.851 55.381 54.840 -0.517 0.000 0.816 53 L CB -0.433 41.050 42.059 -0.961 0.000 0.933 53 L HN 0.548 nan 8.230 nan 0.000 0.449 54 G N -0.499 108.119 108.800 -0.303 0.000 2.138 54 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.193 54 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.193 54 G C 0.157 175.049 174.900 -0.013 0.000 0.998 54 G CA -0.153 44.877 45.100 -0.118 0.000 0.668 54 G HN 0.450 nan 8.290 nan 0.000 0.516 55 A N 0.443 123.230 122.820 -0.056 0.000 2.301 55 A HA 0.821 5.140 4.320 -0.001 0.000 0.312 55 A C -2.076 175.546 177.584 0.063 0.000 1.182 55 A CA -1.450 50.656 52.037 0.116 0.000 0.826 55 A CB 0.811 19.934 19.000 0.205 0.000 1.134 55 A HN 0.092 nan 8.150 nan 0.000 0.501 56 P HA 0.343 nan 4.420 nan 0.000 0.271 56 P C -0.471 176.890 177.300 0.102 0.000 1.220 56 P CA -0.007 63.140 63.100 0.078 0.000 0.768 56 P CB 0.239 31.985 31.700 0.078 0.000 0.848 57 C N 1.418 120.774 119.300 0.094 0.000 3.239 57 C HA 0.940 5.399 4.460 -0.001 0.000 0.317 57 C C -0.931 174.131 174.990 0.119 0.000 1.310 57 C CA -0.968 58.120 59.018 0.116 0.000 1.371 57 C CB 1.278 29.064 27.740 0.077 0.000 1.714 57 C HN 0.647 nan 8.230 nan 0.000 0.473 58 A N 1.295 124.199 122.820 0.139 0.000 2.435 58 A HA 0.882 5.201 4.320 -0.001 0.000 0.304 58 A C -1.381 176.248 177.584 0.075 0.000 1.064 58 A CA -0.363 51.745 52.037 0.118 0.000 0.727 58 A CB 1.365 20.504 19.000 0.232 0.000 1.284 58 A HN 1.735 nan 8.150 nan 0.000 0.415 59 F N 2.081 121.930 119.950 -0.169 0.000 2.458 59 F HA 0.732 5.258 4.527 -0.001 0.000 0.336 59 F C -0.366 175.306 175.800 -0.213 0.000 1.114 59 F CA -0.876 56.990 58.000 -0.223 0.000 0.987 59 F CB 1.625 40.341 39.000 -0.473 0.000 1.130 59 F HN 0.573 nan 8.300 nan 0.000 0.458 60 M N 6.497 125.461 119.600 -1.059 0.000 2.190 60 M HA 0.689 5.168 4.480 -0.001 0.000 0.312 60 M C -0.940 174.603 176.300 -1.261 0.000 0.990 60 M CA -0.151 54.599 55.300 -0.917 0.000 0.927 60 M CB 1.175 33.520 32.600 -0.426 0.000 1.571 60 M HN 0.874 nan 8.290 nan 0.000 0.427 61 G N 1.751 109.977 108.800 -0.957 0.000 2.600 61 G HA2 0.486 4.445 3.960 -0.001 0.000 0.293 61 G HA3 0.486 4.445 3.960 -0.001 0.000 0.293 61 G C -1.876 172.910 174.900 -0.191 0.000 1.408 61 G CA -0.595 44.235 45.100 -0.450 0.000 0.782 61 G HN 0.570 nan 8.290 nan 0.000 0.482 62 S N 0.045 115.689 115.700 -0.094 0.000 2.525 62 S HA 0.751 5.220 4.470 -0.001 0.000 0.278 62 S C 0.076 174.602 174.600 -0.125 0.000 1.234 62 S CA -0.196 57.932 58.200 -0.119 0.000 1.058 62 S CB 0.837 63.997 63.200 -0.067 0.000 0.983 62 S HN 0.474 nan 8.310 nan 0.000 0.495 63 M N 1.755 121.212 119.600 -0.239 0.000 2.618 63 M HA 0.663 5.142 4.480 -0.001 0.000 0.281 63 M C -1.033 175.294 176.300 0.045 0.000 1.267 63 M CA -0.875 54.324 55.300 -0.167 0.000 0.845 63 M CB 2.225 34.590 32.600 -0.392 0.000 1.732 63 M HN 0.621 nan 8.290 nan 0.000 0.461 64 A N 1.275 124.208 122.820 0.189 0.000 2.350 64 A HA 0.898 5.217 4.320 -0.001 0.000 0.324 64 A C -2.766 175.055 177.584 0.394 0.000 1.118 64 A CA -1.684 50.530 52.037 0.295 0.000 0.783 64 A CB 0.626 19.725 19.000 0.165 0.000 1.236 64 A HN 0.397 nan 8.150 nan 0.000 0.457 65 P HA 0.406 nan 4.420 nan 0.000 0.265 65 P C 0.516 177.900 177.300 0.140 0.000 1.187 65 P CA 1.276 64.477 63.100 0.168 0.000 0.766 65 P CB 0.714 32.419 31.700 0.007 0.000 0.820 66 G N 1.060 109.920 108.800 0.100 0.000 2.368 66 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.302 66 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.302 66 G C -0.149 174.807 174.900 0.093 0.000 1.329 66 G CA -0.580 44.586 45.100 0.110 0.000 0.935 66 G HN 0.461 nan 8.290 nan 0.000 0.590 67 H N -0.980 118.169 119.070 0.132 0.000 2.462 67 H HA 0.122 4.678 4.556 -0.001 0.000 0.292 67 H C 2.675 178.130 175.328 0.212 0.000 1.049 67 H CA 1.774 57.921 56.048 0.165 0.000 1.334 67 H CB 0.215 30.068 29.762 0.152 0.000 1.404 67 H HN 0.255 nan 8.280 nan 0.000 0.544 68 V N 0.523 120.597 119.914 0.266 0.000 2.261 68 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 68 V C 2.562 178.811 176.094 0.259 0.000 1.047 68 V CA 1.776 64.198 62.300 0.203 0.000 1.015 68 V CB -0.979 30.896 31.823 0.086 0.000 0.642 68 V HN 0.572 nan 8.190 nan 0.000 0.446 69 A N -0.224 122.742 122.820 0.243 0.000 1.972 69 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 69 A C 1.949 179.713 177.584 0.300 0.000 1.169 69 A CA 2.000 54.208 52.037 0.285 0.000 0.635 69 A CB -0.596 18.651 19.000 0.411 0.000 0.810 69 A HN 0.561 nan 8.150 nan 0.000 0.446 70 D N -1.028 119.524 120.400 0.253 0.000 2.097 70 D HA -0.128 4.511 4.640 -0.001 0.000 0.195 70 D C 1.609 178.041 176.300 0.219 0.000 0.989 70 D CA 1.307 55.424 54.000 0.195 0.000 0.827 70 D CB -0.487 40.370 40.800 0.095 0.000 0.966 70 D HN 0.506 nan 8.370 nan 0.000 0.456 71 F N 1.433 121.484 119.950 0.167 0.000 2.102 71 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 71 F C 2.115 177.983 175.800 0.114 0.000 1.105 71 F CA 1.217 59.319 58.000 0.170 0.000 1.239 71 F CB -0.312 38.850 39.000 0.270 0.000 0.991 71 F HN -0.122 nan 8.300 nan 0.000 0.474 72 L N -0.482 120.846 121.223 0.176 0.000 2.046 72 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 72 L C 2.414 179.289 176.870 0.009 0.000 1.077 72 L CA 1.154 55.989 54.840 -0.009 0.000 0.747 72 L CB -0.973 41.145 42.059 0.098 0.000 0.896 72 L HN 0.067 nan 8.230 nan 0.000 0.432 73 V N 0.140 120.163 119.914 0.181 0.000 2.295 73 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 73 V C 2.753 178.923 176.094 0.125 0.000 1.049 73 V CA 1.840 64.294 62.300 0.256 0.000 1.024 73 V CB -0.827 31.158 31.823 0.270 0.000 0.648 73 V HN 0.485 nan 8.190 nan 0.000 0.447 74 A N -0.263 122.563 122.820 0.012 0.000 1.972 74 A HA -0.301 4.018 4.320 -0.001 0.000 0.219 74 A C 2.008 179.509 177.584 -0.139 0.000 1.169 74 A CA 2.231 54.237 52.037 -0.052 0.000 0.635 74 A CB -0.611 18.346 19.000 -0.071 0.000 0.810 74 A HN 0.653 nan 8.150 nan 0.000 0.446 75 D N -1.721 118.499 120.400 -0.300 0.000 2.137 75 D HA -0.071 4.568 4.640 -0.001 0.000 0.202 75 D C 1.600 177.782 176.300 -0.195 0.000 0.970 75 D CA 0.858 54.648 54.000 -0.350 0.000 0.837 75 D CB -0.216 40.227 40.800 -0.594 0.000 0.981 75 D HN 0.437 nan 8.370 nan 0.000 0.475 76 F N 0.731 120.583 119.950 -0.164 0.000 2.063 76 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 76 F C 2.635 178.390 175.800 -0.075 0.000 1.109 76 F CA 1.384 59.310 58.000 -0.123 0.000 1.212 76 F CB -0.113 38.816 39.000 -0.118 0.000 0.973 76 F HN -0.112 nan 8.300 nan 0.000 0.480 77 R N -0.396 120.195 120.500 0.151 0.000 2.092 77 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 77 R C 2.227 178.547 176.300 0.033 0.000 1.119 77 R CA 1.128 57.276 56.100 0.079 0.000 0.970 77 R CB -0.370 29.967 30.300 0.062 0.000 0.864 77 R HN 0.216 nan 8.270 nan 0.000 0.440 78 R N 0.627 121.127 120.500 -0.000 0.000 2.127 78 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 78 R C 1.032 177.327 176.300 -0.008 0.000 1.134 78 R CA 1.318 57.407 56.100 -0.018 0.000 0.975 78 R CB 0.169 30.436 30.300 -0.054 0.000 0.865 78 R HN -0.021 nan 8.270 nan 0.000 0.447 79 R N -0.610 119.890 120.500 0.001 0.000 2.388 79 R HA 0.153 4.492 4.340 -0.001 0.000 0.247 79 R C 0.719 177.030 176.300 0.019 0.000 0.931 79 R CA 0.551 56.653 56.100 0.002 0.000 1.082 79 R CB 0.258 30.551 30.300 -0.012 0.000 1.135 79 R HN 0.496 nan 8.270 nan 0.000 0.525 80 G N 0.692 109.512 108.800 0.032 0.000 2.160 80 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.251 80 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.251 80 G C 0.063 174.993 174.900 0.049 0.000 1.008 80 G CA 0.346 45.465 45.100 0.032 0.000 0.724 80 G HN 0.158 nan 8.290 nan 0.000 0.514 81 V N 1.049 121.015 119.914 0.086 0.000 2.465 81 V HA 0.402 4.522 4.120 -0.001 0.000 0.279 81 V C 0.508 176.626 176.094 0.040 0.000 1.045 81 V CA -0.663 61.692 62.300 0.091 0.000 0.938 81 V CB 1.789 33.736 31.823 0.206 0.000 0.986 81 V HN 0.399 nan 8.190 nan 0.000 0.467 82 D N 4.090 124.507 120.400 0.029 0.000 2.339 82 D HA 0.092 4.731 4.640 -0.001 0.000 0.256 82 D C 0.687 176.969 176.300 -0.029 0.000 1.214 82 D CA -0.154 53.859 54.000 0.022 0.000 0.877 82 D CB 1.786 42.619 40.800 0.056 0.000 1.111 82 D HN 0.419 nan 8.370 nan 0.000 0.478 83 V N 1.713 121.603 119.914 -0.040 0.000 3.542 83 V HA 0.070 4.190 4.120 -0.001 0.000 0.296 83 V C 1.673 177.783 176.094 0.027 0.000 1.364 83 V CA 0.549 62.801 62.300 -0.080 0.000 1.118 83 V CB -0.571 31.197 31.823 -0.092 0.000 0.972 83 V HN 0.505 nan 8.190 nan 0.000 0.430 84 S N 0.281 116.014 115.700 0.055 0.000 2.500 84 S HA -0.117 4.352 4.470 -0.001 0.000 0.239 84 S C 1.529 176.177 174.600 0.080 0.000 0.989 84 S CA 1.029 59.282 58.200 0.089 0.000 0.951 84 S CB -0.437 62.804 63.200 0.068 0.000 0.759 84 S HN 0.679 nan 8.310 nan 0.000 0.523 85 Q N 0.875 120.693 119.800 0.030 0.000 2.247 85 Q HA 0.358 4.698 4.340 -0.001 0.000 0.204 85 Q C 0.140 176.081 176.000 -0.099 0.000 0.872 85 Q CA -0.130 55.668 55.803 -0.008 0.000 0.951 85 Q CB 0.188 28.917 28.738 -0.015 0.000 1.099 85 Q HN 0.434 nan 8.270 nan 0.000 0.501 86 V N 2.016 121.852 119.914 -0.130 0.000 2.814 86 V HA -0.013 4.106 4.120 -0.001 0.000 0.307 86 V C 0.537 176.431 176.094 -0.335 0.000 1.089 86 V CA 0.300 62.399 62.300 -0.334 0.000 1.212 86 V CB 0.604 32.065 31.823 -0.604 0.000 0.912 86 V HN 0.280 nan 8.190 nan 0.000 0.497 87 A N 6.091 128.711 122.820 -0.334 0.000 2.478 87 A HA 0.455 4.775 4.320 -0.001 0.000 0.327 87 A C -0.588 176.886 177.584 -0.184 0.000 1.431 87 A CA -0.573 51.363 52.037 -0.168 0.000 1.014 87 A CB -0.223 18.712 19.000 -0.108 0.000 1.143 87 A HN 0.800 nan 8.150 nan 0.000 0.532 88 W N 1.557 122.870 121.300 0.021 0.000 2.190 88 W HA 0.389 5.048 4.660 -0.001 0.000 0.330 88 W C 0.517 177.050 176.519 0.022 0.000 1.299 88 W CA 0.156 57.518 57.345 0.027 0.000 1.215 88 W CB 0.746 30.220 29.460 0.024 0.000 1.147 88 W HN 0.494 nan 8.180 nan 0.000 0.563 89 Q N 1.081 121.045 119.800 0.273 0.000 2.365 89 Q HA 0.226 4.566 4.340 -0.001 0.000 0.269 89 Q C 0.483 176.571 176.000 0.148 0.000 1.061 89 Q CA -0.408 55.487 55.803 0.154 0.000 0.816 89 Q CB 1.976 30.770 28.738 0.094 0.000 1.325 89 Q HN 0.618 nan 8.270 nan 0.000 0.446 90 S N 0.239 115.999 115.700 0.101 0.000 2.524 90 S HA 0.108 4.577 4.470 -0.001 0.000 0.216 90 S C 0.481 175.119 174.600 0.065 0.000 0.987 90 S CA 0.149 58.396 58.200 0.079 0.000 0.909 90 S CB 0.319 63.554 63.200 0.058 0.000 0.781 90 S HN 0.349 nan 8.310 nan 0.000 0.521 91 K N 1.158 121.595 120.400 0.061 0.000 2.345 91 K HA 0.616 4.935 4.320 -0.001 0.000 0.255 91 K C 0.083 176.714 176.600 0.051 0.000 0.934 91 K CA 0.523 56.839 56.287 0.049 0.000 0.801 91 K CB 1.334 33.857 32.500 0.038 0.000 1.137 91 K HN 0.332 nan 8.250 nan 0.000 0.424 92 G N 2.305 111.135 108.800 0.049 0.000 2.541 92 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.686 92 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.686 92 G C -1.694 173.238 174.900 0.054 0.000 1.286 92 G CA -0.874 44.254 45.100 0.047 0.000 0.894 92 G HN 0.561 nan 8.290 nan 0.000 0.575 93 D N 0.535 120.964 120.400 0.049 0.000 2.192 93 D HA 0.565 5.204 4.640 -0.001 0.000 0.246 93 D C 0.569 176.892 176.300 0.039 0.000 1.042 93 D CA 0.001 54.030 54.000 0.048 0.000 0.847 93 D CB 1.414 42.238 40.800 0.040 0.000 1.186 93 D HN 0.454 nan 8.370 nan 0.000 0.461 94 T N 3.453 118.035 114.554 0.047 0.000 2.867 94 T HA 0.173 4.522 4.350 -0.001 0.000 0.297 94 T C -2.167 172.525 174.700 -0.013 0.000 0.989 94 T CA -0.780 61.336 62.100 0.026 0.000 1.159 94 T CB 0.296 69.204 68.868 0.066 0.000 0.928 94 T HN 0.087 nan 8.240 nan 0.000 0.538 95 P HA 0.202 nan 4.420 nan 0.000 0.265 95 P C -0.625 176.628 177.300 -0.078 0.000 1.193 95 P CA -0.028 62.994 63.100 -0.129 0.000 0.765 95 P CB 0.517 31.951 31.700 -0.443 0.000 0.823 96 S N 1.926 117.614 115.700 -0.020 0.000 2.540 96 S HA 0.674 5.143 4.470 -0.001 0.000 0.275 96 S C -1.091 173.499 174.600 -0.017 0.000 1.123 96 S CA -0.447 57.710 58.200 -0.071 0.000 0.907 96 S CB 0.859 63.974 63.200 -0.141 0.000 1.081 96 S HN 0.236 nan 8.310 nan 0.000 0.476 97 S N 1.879 117.548 115.700 -0.051 0.000 2.548 97 S HA 0.639 5.108 4.470 -0.001 0.000 0.286 97 S C -1.117 173.440 174.600 -0.072 0.000 1.098 97 S CA -0.615 57.571 58.200 -0.023 0.000 0.930 97 S CB 1.502 64.715 63.200 0.022 0.000 1.070 97 S HN 0.914 nan 8.310 nan 0.000 0.480 98 C N 2.720 121.989 119.300 -0.052 0.000 2.322 98 C HA 0.807 5.267 4.460 -0.001 0.000 0.324 98 C C 0.042 175.018 174.990 -0.022 0.000 1.284 98 C CA -0.509 58.477 59.018 -0.054 0.000 1.606 98 C CB -1.017 26.694 27.740 -0.048 0.000 2.251 98 C HN 0.975 nan 8.230 nan 0.000 0.502 99 C N 7.863 127.153 119.300 -0.017 0.000 2.396 99 C HA 0.733 5.192 4.460 -0.001 0.000 0.321 99 C C -0.649 174.354 174.990 0.021 0.000 1.233 99 C CA -0.568 58.453 59.018 0.005 0.000 1.440 99 C CB -0.204 27.535 27.740 -0.001 0.000 2.110 99 C HN 0.866 nan 8.230 nan 0.000 0.473 100 I N 7.018 127.618 120.570 0.050 0.000 2.389 100 I HA 0.441 4.610 4.170 -0.001 0.000 0.288 100 I C -0.383 175.781 176.117 0.078 0.000 0.999 100 I CA -0.301 61.042 61.300 0.072 0.000 1.129 100 I CB 1.364 39.433 38.000 0.115 0.000 1.288 100 I HN 0.521 nan 8.210 nan 0.000 0.444 101 I N 5.852 126.455 120.570 0.055 0.000 2.339 101 I HA 0.241 4.411 4.170 -0.001 0.000 0.290 101 I C 0.074 176.221 176.117 0.050 0.000 0.994 101 I CA -0.585 60.740 61.300 0.041 0.000 1.191 101 I CB 1.296 39.309 38.000 0.021 0.000 1.343 101 I HN 0.516 nan 8.210 nan 0.000 0.458 102 N N 5.827 124.558 118.700 0.051 0.000 2.430 102 N HA 0.038 4.777 4.740 -0.001 0.000 0.265 102 N C 0.575 176.102 175.510 0.029 0.000 1.100 102 N CA 0.419 53.501 53.050 0.053 0.000 0.961 102 N CB 0.795 39.312 38.487 0.050 0.000 1.075 102 N HN 0.606 nan 8.380 nan 0.000 0.478 103 N N 1.688 120.404 118.700 0.027 0.000 2.331 103 N HA -0.108 4.631 4.740 -0.001 0.000 0.180 103 N C 0.169 175.686 175.510 0.012 0.000 1.019 103 N CA 0.693 53.753 53.050 0.016 0.000 0.881 103 N CB 0.241 38.736 38.487 0.014 0.000 0.972 103 N HN 0.542 nan 8.380 nan 0.000 0.435 104 S N 0.267 115.977 115.700 0.016 0.000 2.552 104 S HA 0.152 4.621 4.470 -0.001 0.000 0.246 104 S C 0.255 174.860 174.600 0.008 0.000 1.019 104 S CA -0.484 57.723 58.200 0.012 0.000 1.045 104 S CB -0.167 63.041 63.200 0.014 0.000 0.784 104 S HN 0.538 nan 8.310 nan 0.000 0.453 105 N N -0.983 117.720 118.700 0.005 0.000 1.926 105 N HA 0.004 4.743 4.740 -0.001 0.000 0.236 105 N C 0.939 176.446 175.510 -0.005 0.000 1.483 105 N CA 0.586 53.635 53.050 -0.001 0.000 0.857 105 N CB -0.915 37.569 38.487 -0.004 0.000 1.084 105 N HN 0.754 nan 8.380 nan 0.000 0.647 106 G N 0.757 109.556 108.800 -0.001 0.000 2.189 106 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.267 106 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.267 106 G C -0.224 174.671 174.900 -0.009 0.000 0.975 106 G CA 0.520 45.617 45.100 -0.004 0.000 0.644 106 G HN 0.690 nan 8.290 nan 0.000 0.537 107 N N 0.552 119.243 118.700 -0.015 0.000 2.416 107 N HA 0.401 5.141 4.740 -0.001 0.000 0.246 107 N C 0.350 175.848 175.510 -0.020 0.000 1.260 107 N CA 0.162 53.194 53.050 -0.031 0.000 0.897 107 N CB 0.259 38.709 38.487 -0.062 0.000 1.110 107 N HN 0.308 nan 8.380 nan 0.000 0.439 108 R N 1.271 121.755 120.500 -0.027 0.000 2.409 108 R HA 0.308 4.647 4.340 -0.001 0.000 0.313 108 R C -1.051 175.238 176.300 -0.019 0.000 0.953 108 R CA -0.593 55.502 56.100 -0.009 0.000 0.849 108 R CB 1.410 31.705 30.300 -0.009 0.000 1.171 108 R HN 0.435 nan 8.270 nan 0.000 0.458 109 T N 4.437 119.000 114.554 0.014 0.000 2.771 109 T HA 0.518 4.868 4.350 -0.001 0.000 0.281 109 T C 0.343 175.073 174.700 0.049 0.000 0.982 109 T CA -0.410 61.706 62.100 0.026 0.000 0.978 109 T CB 1.028 69.965 68.868 0.116 0.000 0.930 109 T HN 0.363 nan 8.240 nan 0.000 0.447 110 I N 2.843 123.427 120.570 0.023 0.000 2.465 110 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 110 I C -0.617 175.503 176.117 0.005 0.000 1.014 110 I CA -1.195 60.112 61.300 0.012 0.000 1.093 110 I CB 2.165 40.163 38.000 -0.003 0.000 1.267 110 I HN 0.264 nan 8.210 nan 0.000 0.431 111 V N 6.631 126.545 119.914 -0.001 0.000 2.311 111 V HA 0.282 4.401 4.120 -0.001 0.000 0.275 111 V C 0.267 176.342 176.094 -0.031 0.000 1.022 111 V CA -0.611 61.680 62.300 -0.015 0.000 0.830 111 V CB 1.186 33.002 31.823 -0.012 0.000 1.012 111 V HN 0.427 nan 8.190 nan 0.000 0.452 112 L N 4.352 125.539 121.223 -0.060 0.000 2.452 112 L HA 0.309 4.648 4.340 -0.001 0.000 0.267 112 L C 0.848 177.646 176.870 -0.120 0.000 1.188 112 L CA 0.078 54.855 54.840 -0.105 0.000 0.821 112 L CB 0.479 42.418 42.059 -0.200 0.000 1.102 112 L HN 0.927 nan 8.230 nan 0.000 0.470 113 H N -0.762 118.290 119.070 -0.030 0.000 2.929 113 H HA 0.178 4.733 4.556 -0.001 0.000 0.358 113 H C -0.233 175.083 175.328 -0.020 0.000 1.111 113 H CA -0.720 55.311 56.048 -0.029 0.000 1.409 113 H CB 0.013 29.759 29.762 -0.027 0.000 1.373 113 H HN 0.621 nan 8.280 nan 0.000 0.610 114 D N 0.546 121.003 120.400 0.095 0.000 2.398 114 D HA 0.065 4.704 4.640 -0.001 0.000 0.247 114 D C 0.450 176.829 176.300 0.132 0.000 1.227 114 D CA -0.515 53.512 54.000 0.045 0.000 0.980 114 D CB 0.371 41.193 40.800 0.036 0.000 1.106 114 D HN 0.648 nan 8.370 nan 0.000 0.493 115 T N -1.248 113.342 114.554 0.061 0.000 3.122 115 T HA 0.034 4.383 4.350 -0.001 0.000 0.250 115 T C 1.618 176.356 174.700 0.062 0.000 1.067 115 T CA 0.526 62.667 62.100 0.069 0.000 0.966 115 T CB -0.455 68.424 68.868 0.019 0.000 1.002 115 T HN 0.515 nan 8.240 nan 0.000 0.542 116 S N 0.663 116.399 115.700 0.060 0.000 2.419 116 S HA 0.048 4.517 4.470 -0.001 0.000 0.233 116 S C 0.742 175.366 174.600 0.040 0.000 1.016 116 S CA 0.180 58.405 58.200 0.043 0.000 0.974 116 S CB -0.345 62.878 63.200 0.039 0.000 0.786 116 S HN 0.345 nan 8.310 nan 0.000 0.492 117 L N 3.341 124.591 121.223 0.044 0.000 2.331 117 L HA 0.480 4.819 4.340 -0.001 0.000 0.278 117 L C -2.589 174.294 176.870 0.020 0.000 1.106 117 L CA -2.080 52.778 54.840 0.029 0.000 0.824 117 L CB 0.405 42.474 42.059 0.016 0.000 1.142 117 L HN -0.002 nan 8.230 nan 0.000 0.443 118 P HA 0.155 nan 4.420 nan 0.000 0.276 118 P C -1.000 176.294 177.300 -0.010 0.000 1.230 118 P CA -0.353 62.750 63.100 0.005 0.000 0.776 118 P CB 0.484 32.189 31.700 0.008 0.000 0.888 119 D N 0.801 121.190 120.400 -0.018 0.000 2.361 119 D HA 0.039 4.678 4.640 -0.001 0.000 0.239 119 D C 0.146 176.418 176.300 -0.047 0.000 1.200 119 D CA -0.038 53.940 54.000 -0.036 0.000 0.915 119 D CB 0.792 41.567 40.800 -0.041 0.000 1.170 119 D HN 0.023 nan 8.370 nan 0.000 0.444 120 V N 1.728 121.600 119.914 -0.071 0.000 2.557 120 V HA -0.006 4.113 4.120 -0.001 0.000 0.301 120 V C 0.913 176.972 176.094 -0.057 0.000 1.026 120 V CA 0.229 62.488 62.300 -0.070 0.000 1.137 120 V CB 0.491 32.252 31.823 -0.103 0.000 0.917 120 V HN 0.562 nan 8.190 nan 0.000 0.484 121 S N 4.198 119.883 115.700 -0.026 0.000 2.687 121 S HA 0.664 5.133 4.470 -0.001 0.000 0.283 121 S C 1.162 175.766 174.600 0.006 0.000 1.170 121 S CA -0.184 58.004 58.200 -0.020 0.000 1.008 121 S CB 1.847 65.043 63.200 -0.006 0.000 1.026 121 S HN 0.969 nan 8.310 nan 0.000 0.541 122 A N 1.344 124.160 122.820 -0.006 0.000 1.933 122 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 122 A C 2.346 179.979 177.584 0.082 0.000 1.175 122 A CA 2.192 54.248 52.037 0.031 0.000 0.628 122 A CB -1.941 17.055 19.000 -0.007 0.000 0.814 122 A HN 1.157 nan 8.150 nan 0.000 0.444 123 T N -2.267 112.314 114.554 0.045 0.000 2.821 123 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 123 T C 1.395 176.122 174.700 0.045 0.000 1.046 123 T CA 1.423 63.548 62.100 0.040 0.000 1.139 123 T CB -0.522 68.359 68.868 0.023 0.000 0.871 123 T HN 0.360 nan 8.240 nan 0.000 0.454 124 D N 0.671 121.100 120.400 0.048 0.000 2.133 124 D HA -0.080 4.560 4.640 -0.001 0.000 0.195 124 D C 1.537 177.879 176.300 0.069 0.000 0.997 124 D CA 1.019 55.047 54.000 0.046 0.000 0.840 124 D CB -0.520 40.301 40.800 0.035 0.000 0.947 124 D HN 0.468 nan 8.370 nan 0.000 0.452 125 F N 1.516 121.433 119.950 -0.055 0.000 2.367 125 F HA -0.012 4.514 4.527 -0.001 0.000 0.298 125 F C 2.128 177.906 175.800 -0.037 0.000 1.094 125 F CA 0.833 58.796 58.000 -0.062 0.000 1.409 125 F CB 0.060 39.008 39.000 -0.086 0.000 1.064 125 F HN -0.128 nan 8.300 nan 0.000 0.528 126 E N 0.254 120.463 120.200 0.014 0.000 2.130 126 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 126 E C 1.740 178.271 176.600 -0.115 0.000 0.998 126 E CA 1.512 57.884 56.400 -0.047 0.000 0.806 126 E CB -0.143 29.562 29.700 0.010 0.000 0.738 126 E HN 0.429 nan 8.360 nan 0.000 0.459 127 K N 0.263 120.605 120.400 -0.097 0.000 2.525 127 K HA 0.034 4.353 4.320 -0.001 0.000 0.192 127 K C -0.135 176.395 176.600 -0.117 0.000 1.029 127 K CA 0.050 56.289 56.287 -0.080 0.000 1.029 127 K CB 0.555 33.032 32.500 -0.038 0.000 0.814 127 K HN -0.084 nan 8.250 nan 0.000 0.503 128 V N 2.356 122.134 119.914 -0.227 0.000 2.406 128 V HA 0.026 4.145 4.120 -0.001 0.000 0.272 128 V C -0.092 175.886 176.094 -0.193 0.000 1.043 128 V CA -1.036 61.133 62.300 -0.218 0.000 0.915 128 V CB 1.167 32.781 31.823 -0.348 0.000 0.988 128 V HN 0.137 nan 8.190 nan 0.000 0.466 129 D N 4.202 124.541 120.400 -0.101 0.000 2.371 129 D HA 0.148 4.787 4.640 -0.001 0.000 0.256 129 D C 0.729 176.979 176.300 -0.082 0.000 1.193 129 D CA 0.090 54.036 54.000 -0.090 0.000 0.881 129 D CB 1.386 42.138 40.800 -0.080 0.000 1.143 129 D HN 0.457 nan 8.370 nan 0.000 0.473 130 L N 2.873 124.037 121.223 -0.098 0.000 2.529 130 L HA -0.009 4.330 4.340 -0.001 0.000 0.223 130 L C 2.368 179.163 176.870 -0.126 0.000 1.113 130 L CA 0.495 55.315 54.840 -0.034 0.000 0.861 130 L CB -0.325 41.574 42.059 -0.267 0.000 1.012 130 L HN 0.479 nan 8.230 nan 0.000 0.461 131 T N -3.286 111.188 114.554 -0.134 0.000 2.929 131 T HA -0.267 4.083 4.350 -0.001 0.000 0.271 131 T C 1.715 176.317 174.700 -0.164 0.000 1.085 131 T CA 1.092 63.151 62.100 -0.068 0.000 1.125 131 T CB -0.170 68.689 68.868 -0.015 0.000 0.874 131 T HN 0.323 nan 8.240 nan 0.000 0.494 132 Q N -0.152 119.411 119.800 -0.395 0.000 2.226 132 Q HA 0.050 4.390 4.340 -0.001 0.000 0.204 132 Q C -0.521 175.161 176.000 -0.531 0.000 0.975 132 Q CA 0.760 56.203 55.803 -0.600 0.000 0.866 132 Q CB -0.058 27.982 28.738 -1.163 0.000 0.915 132 Q HN 0.624 nan 8.270 nan 0.000 0.440 133 F N -0.221 119.730 119.950 0.002 0.000 2.443 133 F HA 0.246 4.772 4.527 -0.001 0.000 0.335 133 F C 0.836 176.673 175.800 0.062 0.000 1.104 133 F CA -0.873 57.151 58.000 0.041 0.000 1.013 133 F CB 1.375 40.398 39.000 0.038 0.000 1.136 133 F HN -0.114 nan 8.300 nan 0.000 0.470 134 K N 0.796 121.379 120.400 0.304 0.000 2.354 134 K HA 0.112 4.431 4.320 -0.001 0.000 0.194 134 K C -0.354 176.430 176.600 0.307 0.000 1.045 134 K CA 0.100 56.533 56.287 0.242 0.000 1.026 134 K CB 1.056 33.684 32.500 0.212 0.000 0.866 134 K HN 0.545 nan 8.250 nan 0.000 0.530 135 W N 1.339 122.728 121.300 0.149 0.000 3.439 135 W HA 0.474 5.133 4.660 -0.001 0.000 0.323 135 W C -2.131 174.438 176.519 0.084 0.000 1.174 135 W CA -1.269 56.142 57.345 0.111 0.000 1.224 135 W CB 1.340 30.861 29.460 0.103 0.000 1.348 135 W HN -0.149 nan 8.180 nan 0.000 0.498 136 I N 5.052 125.716 120.570 0.157 0.000 2.436 136 I HA 0.146 4.316 4.170 -0.001 0.000 0.289 136 I C -0.808 175.475 176.117 0.276 0.000 1.010 136 I CA -0.815 60.580 61.300 0.158 0.000 1.098 136 I CB 2.239 40.226 38.000 -0.021 0.000 1.266 136 I HN 0.335 nan 8.210 nan 0.000 0.434 137 H N 6.860 126.067 119.070 0.229 0.000 2.481 137 H HA 0.626 5.181 4.556 -0.001 0.000 0.333 137 H C -1.292 174.074 175.328 0.062 0.000 1.066 137 H CA -0.354 55.833 56.048 0.232 0.000 1.209 137 H CB 1.257 31.178 29.762 0.266 0.000 1.445 137 H HN 0.437 nan 8.280 nan 0.000 0.488 138 I N 4.507 124.764 120.570 -0.522 0.000 2.389 138 I HA 0.155 4.324 4.170 -0.001 0.000 0.288 138 I C -0.046 175.794 176.117 -0.462 0.000 0.999 138 I CA -0.695 60.353 61.300 -0.419 0.000 1.129 138 I CB 1.608 39.425 38.000 -0.304 0.000 1.288 138 I HN 0.620 nan 8.210 nan 0.000 0.444 139 E N 5.984 126.012 120.200 -0.287 0.000 2.129 139 E HA 0.201 4.550 4.350 -0.001 0.000 0.283 139 E C 0.318 176.846 176.600 -0.121 0.000 1.080 139 E CA -0.510 55.805 56.400 -0.142 0.000 0.867 139 E CB 0.976 30.661 29.700 -0.026 0.000 1.056 139 E HN 0.815 nan 8.360 nan 0.000 0.404 140 G N 4.643 113.379 108.800 -0.106 0.000 2.192 140 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.258 140 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.258 140 G C 0.177 175.033 174.900 -0.073 0.000 1.185 140 G CA -0.056 44.986 45.100 -0.097 0.000 0.976 140 G HN 0.710 nan 8.290 nan 0.000 0.446 141 R N 1.496 121.946 120.500 -0.084 0.000 4.999 141 R HA 0.060 4.399 4.340 -0.001 0.000 0.115 141 R C 0.135 176.393 176.300 -0.070 0.000 1.404 141 R CA -0.335 55.727 56.100 -0.063 0.000 0.925 141 R CB -0.045 30.224 30.300 -0.052 0.000 1.282 141 R HN 0.597 nan 8.270 nan 0.000 0.405 142 N N 2.335 120.989 118.700 -0.078 0.000 2.868 142 N HA 0.160 4.899 4.740 -0.001 0.000 0.252 142 N C 0.313 175.765 175.510 -0.096 0.000 1.130 142 N CA 0.218 53.221 53.050 -0.077 0.000 1.026 142 N CB 1.395 39.841 38.487 -0.069 0.000 1.335 142 N HN 0.334 nan 8.380 nan 0.000 0.516 143 A N 2.343 125.108 122.820 -0.092 0.000 1.902 143 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 143 A C 2.268 179.786 177.584 -0.109 0.000 1.181 143 A CA 1.916 53.892 52.037 -0.101 0.000 0.623 143 A CB -0.866 18.090 19.000 -0.074 0.000 0.818 143 A HN 0.727 nan 8.150 nan 0.000 0.443 144 S N -0.098 115.553 115.700 -0.082 0.000 2.370 144 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 144 S C 1.665 176.206 174.600 -0.099 0.000 1.033 144 S CA 1.448 59.603 58.200 -0.075 0.000 1.011 144 S CB -0.446 62.725 63.200 -0.047 0.000 0.852 144 S HN 0.568 nan 8.310 nan 0.000 0.457 145 E N 1.619 121.759 120.200 -0.100 0.000 2.072 145 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 145 E C 2.366 178.862 176.600 -0.174 0.000 0.985 145 E CA 1.143 57.476 56.400 -0.111 0.000 0.801 145 E CB -0.456 29.188 29.700 -0.093 0.000 0.750 145 E HN 0.736 nan 8.360 nan 0.000 0.452 146 Q N 0.322 119.998 119.800 -0.206 0.000 2.167 146 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 146 Q C 2.333 178.116 176.000 -0.361 0.000 0.970 146 Q CA 0.815 56.443 55.803 -0.291 0.000 0.855 146 Q CB 0.022 28.602 28.738 -0.262 0.000 0.911 146 Q HN 0.063 nan 8.270 nan 0.000 0.438 147 V N 1.374 121.076 119.914 -0.352 0.000 2.332 147 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 147 V C 1.968 177.827 176.094 -0.392 0.000 1.055 147 V CA 1.911 63.897 62.300 -0.524 0.000 1.038 147 V CB -0.369 31.226 31.823 -0.379 0.000 0.651 147 V HN 0.326 nan 8.190 nan 0.000 0.450 148 K N -0.540 119.721 120.400 -0.232 0.000 2.057 148 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 148 K C 2.146 178.664 176.600 -0.138 0.000 1.049 148 K CA 1.651 57.856 56.287 -0.138 0.000 0.931 148 K CB -0.287 32.168 32.500 -0.075 0.000 0.714 148 K HN 0.418 nan 8.250 nan 0.000 0.440 149 M N 0.666 120.116 119.600 -0.250 0.000 2.086 149 M HA -0.185 4.294 4.480 -0.001 0.000 0.261 149 M C 2.175 178.303 176.300 -0.286 0.000 1.067 149 M CA 1.650 56.712 55.300 -0.396 0.000 1.116 149 M CB -0.576 31.439 32.600 -0.976 0.000 1.348 149 M HN 0.079 nan 8.290 nan 0.000 0.407 150 L N -0.047 120.978 121.223 -0.330 0.000 2.017 150 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 150 L C 2.618 179.446 176.870 -0.070 0.000 1.073 150 L CA 1.537 56.242 54.840 -0.225 0.000 0.745 150 L CB -0.729 41.101 42.059 -0.382 0.000 0.894 150 L HN 0.353 nan 8.230 nan 0.000 0.432 151 Q N -0.594 119.155 119.800 -0.085 0.000 2.135 151 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 151 Q C 2.317 178.353 176.000 0.060 0.000 0.981 151 Q CA 1.510 57.332 55.803 0.031 0.000 0.856 151 Q CB -0.191 28.562 28.738 0.025 0.000 0.902 151 Q HN 0.355 nan 8.270 nan 0.000 0.425 152 R N 0.692 121.233 120.500 0.069 0.000 2.081 152 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 152 R C 2.003 178.399 176.300 0.159 0.000 1.131 152 R CA 1.259 57.439 56.100 0.132 0.000 0.960 152 R CB -0.161 30.264 30.300 0.208 0.000 0.856 152 R HN 0.239 nan 8.270 nan 0.000 0.436 153 I N 1.158 121.822 120.570 0.156 0.000 2.226 153 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 153 I C 1.681 177.877 176.117 0.131 0.000 1.100 153 I CA 1.216 62.600 61.300 0.140 0.000 1.374 153 I CB -0.354 37.696 38.000 0.084 0.000 1.057 153 I HN 0.176 nan 8.210 nan 0.000 0.413 154 D N 1.216 121.675 120.400 0.100 0.000 2.123 154 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 154 D C 2.299 178.651 176.300 0.087 0.000 0.992 154 D CA 1.707 55.759 54.000 0.087 0.000 0.833 154 D CB -0.219 40.635 40.800 0.089 0.000 0.954 154 D HN 0.366 nan 8.370 nan 0.000 0.455 155 A N 0.275 123.151 122.820 0.094 0.000 1.902 155 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 155 A C 2.049 179.683 177.584 0.083 0.000 1.181 155 A CA 2.121 54.204 52.037 0.076 0.000 0.623 155 A CB -1.023 18.020 19.000 0.073 0.000 0.818 155 A HN 0.392 nan 8.150 nan 0.000 0.443 156 H N 0.054 119.144 119.070 0.033 0.000 2.319 156 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 156 H C 1.956 177.295 175.328 0.020 0.000 1.092 156 H CA 2.328 58.392 56.048 0.027 0.000 1.302 156 H CB -0.309 29.477 29.762 0.040 0.000 1.373 156 H HN 0.640 nan 8.280 nan 0.000 0.497 157 N N -1.175 117.599 118.700 0.124 0.000 2.188 157 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 157 N C 1.597 177.098 175.510 -0.016 0.000 1.018 157 N CA 1.319 54.405 53.050 0.060 0.000 0.858 157 N CB 0.002 38.539 38.487 0.083 0.000 0.989 157 N HN 0.292 nan 8.380 nan 0.000 0.426 158 T N 1.142 115.692 114.554 -0.006 0.000 2.714 158 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 158 T C 1.512 176.186 174.700 -0.043 0.000 1.036 158 T CA 1.336 63.425 62.100 -0.017 0.000 1.148 158 T CB -0.180 68.685 68.868 -0.006 0.000 0.856 158 T HN 0.360 nan 8.240 nan 0.000 0.462 159 R N 0.559 121.009 120.500 -0.082 0.000 2.310 159 R HA 0.150 4.490 4.340 -0.001 0.000 0.202 159 R C 0.443 176.676 176.300 -0.112 0.000 0.933 159 R CA 0.258 56.299 56.100 -0.098 0.000 1.054 159 R CB 0.157 30.383 30.300 -0.124 0.000 0.985 159 R HN 0.389 nan 8.270 nan 0.000 0.489 160 Q N 1.394 121.126 119.800 -0.114 0.000 2.222 160 Q HA 0.334 4.673 4.340 -0.001 0.000 0.252 160 Q C -2.390 173.585 176.000 -0.040 0.000 0.926 160 Q CA -2.668 53.082 55.803 -0.088 0.000 0.899 160 Q CB 0.876 29.568 28.738 -0.077 0.000 1.250 160 Q HN -0.092 nan 8.270 nan 0.000 0.441 161 P HA 0.021 nan 4.420 nan 0.000 0.267 161 P C -1.876 175.422 177.300 -0.004 0.000 1.200 161 P CA -0.903 62.189 63.100 -0.014 0.000 0.772 161 P CB -0.088 31.607 31.700 -0.010 0.000 0.855 162 P HA -0.193 nan 4.420 nan 0.000 0.217 162 P C 1.047 178.353 177.300 0.010 0.000 1.148 162 P CA 1.525 64.626 63.100 0.003 0.000 0.834 162 P CB -0.063 31.637 31.700 0.001 0.000 0.783 163 E N -1.357 118.850 120.200 0.011 0.000 2.502 163 E HA -0.041 4.308 4.350 -0.001 0.000 0.194 163 E C 0.996 177.613 176.600 0.028 0.000 1.062 163 E CA 0.254 56.664 56.400 0.018 0.000 0.867 163 E CB -0.049 29.659 29.700 0.013 0.000 0.888 163 E HN 0.333 nan 8.360 nan 0.000 0.510 164 Q N -0.382 119.437 119.800 0.032 0.000 2.093 164 Q HA 0.140 4.480 4.340 -0.001 0.000 0.217 164 Q C -0.766 175.283 176.000 0.081 0.000 0.785 164 Q CA -0.149 55.687 55.803 0.055 0.000 1.038 164 Q CB 0.990 29.756 28.738 0.046 0.000 1.190 164 Q HN -0.112 nan 8.270 nan 0.000 0.468 165 K N 1.102 121.536 120.400 0.056 0.000 2.350 165 K HA 0.235 4.554 4.320 -0.001 0.000 0.279 165 K C -0.419 176.217 176.600 0.060 0.000 1.027 165 K CA 0.099 56.425 56.287 0.064 0.000 0.969 165 K CB 0.886 33.399 32.500 0.022 0.000 0.954 165 K HN 0.101 nan 8.250 nan 0.000 0.474 166 I N 4.435 125.052 120.570 0.079 0.000 2.396 166 I HA 0.112 4.282 4.170 -0.001 0.000 0.289 166 I C 0.690 176.736 176.117 -0.118 0.000 1.056 166 I CA -0.494 60.819 61.300 0.021 0.000 1.365 166 I CB 0.634 38.657 38.000 0.038 0.000 1.407 166 I HN 0.343 nan 8.210 nan 0.000 0.509 167 R N 5.055 125.396 120.500 -0.265 0.000 2.490 167 R HA 0.484 4.824 4.340 -0.001 0.000 0.280 167 R C -0.722 175.049 176.300 -0.881 0.000 1.077 167 R CA -0.430 55.280 56.100 -0.650 0.000 1.065 167 R CB 1.414 31.082 30.300 -1.053 0.000 1.003 167 R HN 0.349 nan 8.270 nan 0.000 0.470 168 V N 1.737 121.226 119.914 -0.709 0.000 2.656 168 V HA 0.393 4.513 4.120 -0.001 0.000 0.307 168 V C -0.097 175.850 176.094 -0.245 0.000 1.051 168 V CA -0.700 61.340 62.300 -0.434 0.000 0.893 168 V CB 2.010 33.722 31.823 -0.185 0.000 0.999 168 V HN 0.974 nan 8.190 nan 0.000 0.426 169 S N 3.181 118.932 115.700 0.085 0.000 2.599 169 S HA 0.934 5.403 4.470 -0.001 0.000 0.294 169 S C -1.114 173.626 174.600 0.233 0.000 1.094 169 S CA -0.765 57.657 58.200 0.370 0.000 0.931 169 S CB 2.211 65.981 63.200 0.950 0.000 1.093 169 S HN 0.481 nan 8.310 nan 0.000 0.488 170 V N 1.086 121.124 119.914 0.207 0.000 2.925 170 V HA 0.624 4.743 4.120 -0.001 0.000 0.311 170 V C -0.768 175.436 176.094 0.183 0.000 1.104 170 V CA -0.613 61.700 62.300 0.021 0.000 0.954 170 V CB 1.870 33.682 31.823 -0.018 0.000 1.022 170 V HN 1.039 nan 8.190 nan 0.000 0.427 171 E N 2.302 122.533 120.200 0.053 0.000 2.210 171 E HA 0.667 5.016 4.350 -0.001 0.000 0.266 171 E C -1.951 174.661 176.600 0.020 0.000 0.883 171 E CA -0.498 56.005 56.400 0.172 0.000 0.761 171 E CB 2.287 32.127 29.700 0.233 0.000 1.156 171 E HN 0.448 nan 8.360 nan 0.000 0.412 172 V N 5.148 125.062 119.914 0.000 0.000 2.326 172 V HA 0.195 4.314 4.120 -0.001 0.000 0.281 172 V C 0.510 176.643 176.094 0.065 0.000 1.015 172 V CA -0.397 61.883 62.300 -0.034 0.000 0.823 172 V CB 1.230 32.923 31.823 -0.216 0.000 1.009 172 V HN 0.806 nan 8.190 nan 0.000 0.436 173 E N 3.029 123.265 120.200 0.060 0.000 2.453 173 E HA 0.214 4.564 4.350 -0.001 0.000 0.211 173 E C 0.261 176.884 176.600 0.039 0.000 0.897 173 E CA 0.184 56.620 56.400 0.061 0.000 1.063 173 E CB 0.812 30.541 29.700 0.050 0.000 1.080 173 E HN 0.555 nan 8.360 nan 0.000 0.512 174 K N 2.034 122.452 120.400 0.029 0.000 2.207 174 K HA 0.326 4.645 4.320 -0.001 0.000 0.255 174 K C -2.531 174.079 176.600 0.017 0.000 0.941 174 K CA -1.944 54.334 56.287 -0.015 0.000 0.825 174 K CB 1.929 34.405 32.500 -0.040 0.000 1.119 174 K HN -0.106 nan 8.250 nan 0.000 0.430 175 P HA 0.148 nan 4.420 nan 0.000 0.247 175 P C -1.178 176.091 177.300 -0.051 0.000 1.756 175 P CA -0.220 62.917 63.100 0.062 0.000 1.117 175 P CB 0.169 31.784 31.700 -0.141 0.000 1.869 176 R N 1.819 122.176 120.500 -0.238 0.000 2.532 176 R HA 0.241 4.580 4.340 -0.001 0.000 0.297 176 R C 0.963 176.768 176.300 -0.826 0.000 0.984 176 R CA -0.735 55.153 56.100 -0.353 0.000 0.884 176 R CB 1.723 31.885 30.300 -0.229 0.000 1.182 176 R HN 0.206 nan 8.270 nan 0.000 0.442 177 E N 2.402 122.220 120.200 -0.636 0.000 2.130 177 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 177 E C 1.363 177.653 176.600 -0.516 0.000 0.998 177 E CA 1.665 57.653 56.400 -0.687 0.000 0.806 177 E CB 0.421 30.028 29.700 -0.155 0.000 0.738 177 E HN 0.587 nan 8.360 nan 0.000 0.459 178 E N 0.774 120.780 120.200 -0.324 0.000 2.118 178 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 178 E C 2.309 178.815 176.600 -0.157 0.000 0.992 178 E CA 0.759 57.055 56.400 -0.172 0.000 0.804 178 E CB -0.771 28.856 29.700 -0.122 0.000 0.741 178 E HN 0.338 nan 8.360 nan 0.000 0.458 179 L N -0.039 121.026 121.223 -0.263 0.000 2.265 179 L HA -0.089 4.251 4.340 -0.001 0.000 0.215 179 L C 2.350 179.289 176.870 0.114 0.000 1.117 179 L CA 0.651 55.422 54.840 -0.114 0.000 0.782 179 L CB -0.506 41.482 42.059 -0.118 0.000 0.914 179 L HN -0.039 nan 8.230 nan 0.000 0.441 180 F N 0.917 120.971 119.950 0.173 0.000 2.293 180 F HA -0.199 4.328 4.527 -0.001 0.000 0.300 180 F C 2.634 178.656 175.800 0.369 0.000 1.086 180 F CA 0.724 58.952 58.000 0.380 0.000 1.375 180 F CB -1.101 38.096 39.000 0.329 0.000 1.045 180 F HN 0.333 nan 8.300 nan 0.000 0.516 181 Q N 0.139 120.159 119.800 0.366 0.000 2.364 181 Q HA -0.129 4.211 4.340 -0.001 0.000 0.209 181 Q C 1.754 177.960 176.000 0.344 0.000 0.977 181 Q CA 1.207 57.192 55.803 0.302 0.000 0.885 181 Q CB -0.740 28.122 28.738 0.208 0.000 0.941 181 Q HN 0.421 nan 8.270 nan 0.000 0.464 182 L N -0.397 120.978 121.223 0.254 0.000 2.291 182 L HA -0.039 4.300 4.340 -0.001 0.000 0.214 182 L C 1.747 178.732 176.870 0.193 0.000 1.120 182 L CA 0.599 55.555 54.840 0.194 0.000 0.799 182 L CB -0.372 41.686 42.059 -0.001 0.000 0.925 182 L HN 0.151 nan 8.230 nan 0.000 0.446 183 F N 0.542 120.587 119.950 0.160 0.000 2.236 183 F HA -0.200 4.326 4.527 -0.001 0.000 0.302 183 F C 2.368 178.159 175.800 -0.015 0.000 1.073 183 F CA 1.358 59.398 58.000 0.066 0.000 1.336 183 F CB -0.600 38.418 39.000 0.030 0.000 1.040 183 F HN 0.088 nan 8.300 nan 0.000 0.507 184 G N -2.226 106.651 108.800 0.129 0.000 2.848 184 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.208 184 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.208 184 G C -0.291 174.285 174.900 -0.540 0.000 1.152 184 G CA 0.101 45.068 45.100 -0.222 0.000 0.789 184 G HN 0.260 nan 8.290 nan 0.000 0.531 185 Y N -0.928 119.370 120.300 -0.003 0.000 2.524 185 Y HA 0.593 5.143 4.550 -0.001 0.000 0.344 185 Y C 0.639 176.510 175.900 -0.048 0.000 1.012 185 Y CA -0.447 57.632 58.100 -0.034 0.000 1.068 185 Y CB 2.242 40.673 38.460 -0.049 0.000 1.249 185 Y HN 0.331 nan 8.280 nan 0.000 0.468 186 G N 1.716 110.563 108.800 0.079 0.000 2.788 186 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 186 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 186 G C -0.392 174.485 174.900 -0.037 0.000 1.147 186 G CA -0.500 44.603 45.100 0.005 0.000 0.755 186 G HN 0.629 nan 8.290 nan 0.000 0.634 187 D N -0.854 119.497 120.400 -0.082 0.000 2.224 187 D HA 0.032 4.672 4.640 -0.001 0.000 0.205 187 D C 1.272 177.550 176.300 -0.037 0.000 0.965 187 D CA 1.698 55.651 54.000 -0.079 0.000 0.852 187 D CB 0.393 41.101 40.800 -0.153 0.000 0.947 187 D HN 0.427 nan 8.370 nan 0.000 0.494 188 V N 1.227 121.127 119.914 -0.023 0.000 2.577 188 V HA 0.291 4.410 4.120 -0.001 0.000 0.303 188 V C -0.308 175.728 176.094 -0.098 0.000 1.042 188 V CA -0.826 61.439 62.300 -0.058 0.000 0.872 188 V CB 2.829 34.653 31.823 0.002 0.000 0.998 188 V HN -0.272 nan 8.190 nan 0.000 0.423 189 V N 5.003 124.824 119.914 -0.155 0.000 2.407 189 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 189 V C -0.760 175.264 176.094 -0.115 0.000 1.018 189 V CA -0.489 61.767 62.300 -0.075 0.000 0.842 189 V CB 1.449 33.278 31.823 0.010 0.000 0.996 189 V HN 0.667 nan 8.190 nan 0.000 0.426 190 F N 3.849 123.896 119.950 0.163 0.000 2.411 190 F HA 0.626 5.153 4.527 -0.001 0.000 0.350 190 F C 0.210 176.086 175.800 0.128 0.000 1.114 190 F CA -0.533 57.584 58.000 0.196 0.000 1.135 190 F CB 1.750 40.896 39.000 0.242 0.000 1.120 190 F HN 0.310 nan 8.300 nan 0.000 0.495 191 V N 3.867 123.979 119.914 0.331 0.000 2.604 191 V HA 0.607 4.726 4.120 -0.001 0.000 0.305 191 V C -0.317 175.928 176.094 0.252 0.000 1.043 191 V CA -0.540 61.918 62.300 0.264 0.000 0.888 191 V CB 1.887 33.924 31.823 0.358 0.000 0.995 191 V HN 0.857 nan 8.190 nan 0.000 0.429 192 S N 5.212 121.022 115.700 0.183 0.000 2.617 192 S HA 0.310 4.779 4.470 -0.001 0.000 0.269 192 S C 1.051 175.675 174.600 0.040 0.000 1.292 192 S CA 0.122 58.382 58.200 0.099 0.000 1.010 192 S CB 1.170 64.402 63.200 0.054 0.000 0.944 192 S HN 1.012 nan 8.310 nan 0.000 0.536 193 K N 0.488 120.802 120.400 -0.143 0.000 2.148 193 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 193 K C 1.307 177.731 176.600 -0.293 0.000 1.050 193 K CA 1.855 57.852 56.287 -0.483 0.000 0.942 193 K CB -0.578 31.237 32.500 -1.141 0.000 0.724 193 K HN 0.705 nan 8.250 nan 0.000 0.446 194 D N 0.807 121.127 120.400 -0.134 0.000 2.144 194 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 194 D C 1.794 178.187 176.300 0.155 0.000 0.984 194 D CA 0.968 54.978 54.000 0.018 0.000 0.834 194 D CB 0.254 41.054 40.800 0.000 0.000 0.955 194 D HN 0.086 nan 8.370 nan 0.000 0.465 195 V N 0.595 120.585 119.914 0.127 0.000 2.307 195 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 195 V C 2.554 178.818 176.094 0.283 0.000 1.045 195 V CA 1.598 64.025 62.300 0.213 0.000 1.024 195 V CB -0.862 31.122 31.823 0.267 0.000 0.651 195 V HN 0.349 nan 8.190 nan 0.000 0.449 196 A N -0.089 122.910 122.820 0.298 0.000 1.892 196 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 196 A C 2.276 180.098 177.584 0.397 0.000 1.188 196 A CA 2.481 54.793 52.037 0.458 0.000 0.631 196 A CB -0.537 18.793 19.000 0.549 0.000 0.822 196 A HN 0.549 nan 8.150 nan 0.000 0.447 197 K N -1.639 118.929 120.400 0.280 0.000 2.057 197 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 197 K C 1.968 178.628 176.600 0.099 0.000 1.049 197 K CA 1.711 58.118 56.287 0.200 0.000 0.931 197 K CB -0.322 32.242 32.500 0.105 0.000 0.714 197 K HN 0.659 nan 8.250 nan 0.000 0.440 198 H N 0.336 119.445 119.070 0.065 0.000 2.456 198 H HA -0.036 4.520 4.556 -0.001 0.000 0.296 198 H C 1.461 176.790 175.328 0.001 0.000 1.079 198 H CA 1.039 57.116 56.048 0.048 0.000 1.322 198 H CB -0.035 29.780 29.762 0.088 0.000 1.388 198 H HN 0.064 nan 8.280 nan 0.000 0.538 199 L N -1.019 120.243 121.223 0.066 0.000 2.599 199 L HA 0.132 4.471 4.340 -0.001 0.000 0.230 199 L C 1.379 177.972 176.870 -0.462 0.000 1.141 199 L CA 0.589 55.325 54.840 -0.175 0.000 0.877 199 L CB 0.067 41.999 42.059 -0.210 0.000 1.009 199 L HN 0.545 nan 8.230 nan 0.000 0.447 200 G N -0.488 108.138 108.800 -0.291 0.000 2.141 200 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.231 200 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.231 200 G C -0.020 174.725 174.900 -0.259 0.000 0.984 200 G CA -0.528 44.404 45.100 -0.280 0.000 0.660 200 G HN 0.138 nan 8.290 nan 0.000 0.525 201 F N 0.686 120.706 119.950 0.117 0.000 2.396 201 F HA 0.541 5.067 4.527 -0.001 0.000 0.343 201 F C 1.514 177.436 175.800 0.204 0.000 1.104 201 F CA -0.563 57.514 58.000 0.128 0.000 1.161 201 F CB 1.291 40.379 39.000 0.147 0.000 1.146 201 F HN 0.045 nan 8.300 nan 0.000 0.522 202 Q N 0.809 120.775 119.800 0.277 0.000 2.282 202 Q HA 0.170 4.510 4.340 -0.001 0.000 0.206 202 Q C -0.125 175.799 176.000 -0.127 0.000 0.878 202 Q CA 0.036 55.946 55.803 0.178 0.000 0.944 202 Q CB 0.625 29.416 28.738 0.088 0.000 1.100 202 Q HN 0.750 nan 8.270 nan 0.000 0.509 203 S N -2.568 112.868 115.700 -0.440 0.000 2.615 203 S HA 0.606 5.075 4.470 -0.001 0.000 0.269 203 S C 0.377 174.372 174.600 -1.008 0.000 1.161 203 S CA -0.349 57.160 58.200 -1.152 0.000 0.817 203 S CB 1.123 63.969 63.200 -0.590 0.000 1.131 203 S HN -0.002 nan 8.310 nan 0.000 0.467 204 A N 0.840 123.106 122.820 -0.923 0.000 1.902 204 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 204 A C 2.006 179.517 177.584 -0.122 0.000 1.181 204 A CA 1.743 53.676 52.037 -0.173 0.000 0.623 204 A CB -1.084 17.948 19.000 0.053 0.000 0.818 204 A HN 0.919 nan 8.150 nan 0.000 0.443 205 E N 0.561 120.654 120.200 -0.179 0.000 2.058 205 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 205 E C 1.828 178.330 176.600 -0.163 0.000 0.997 205 E CA 1.811 58.130 56.400 -0.135 0.000 0.801 205 E CB -0.348 29.268 29.700 -0.140 0.000 0.746 205 E HN 0.736 nan 8.360 nan 0.000 0.450 206 E N 0.164 120.253 120.200 -0.185 0.000 2.085 206 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 206 E C 2.081 178.368 176.600 -0.523 0.000 0.994 206 E CA 1.175 57.456 56.400 -0.197 0.000 0.801 206 E CB -0.190 29.499 29.700 -0.019 0.000 0.743 206 E HN 0.368 nan 8.360 nan 0.000 0.453 207 A N 1.344 123.892 122.820 -0.453 0.000 1.877 207 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 207 A C 2.244 179.565 177.584 -0.437 0.000 1.186 207 A CA 1.043 52.694 52.037 -0.642 0.000 0.620 207 A CB -0.665 18.347 19.000 0.020 0.000 0.822 207 A HN 0.110 nan 8.150 nan 0.000 0.443 208 L N -1.099 120.019 121.223 -0.175 0.000 2.017 208 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 208 L C 2.876 179.695 176.870 -0.085 0.000 1.073 208 L CA 1.241 56.047 54.840 -0.056 0.000 0.745 208 L CB -0.610 41.459 42.059 0.017 0.000 0.894 208 L HN 0.289 nan 8.230 nan 0.000 0.432 209 R N 0.304 120.716 120.500 -0.147 0.000 2.096 209 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 209 R C 2.190 178.408 176.300 -0.136 0.000 1.127 209 R CA 1.404 57.434 56.100 -0.117 0.000 0.968 209 R CB -1.118 29.114 30.300 -0.113 0.000 0.861 209 R HN 0.426 nan 8.270 nan 0.000 0.440 210 G N -0.246 108.362 108.800 -0.319 0.000 2.572 210 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.216 210 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.216 210 G C 1.338 176.123 174.900 -0.192 0.000 1.133 210 G CA 0.017 44.945 45.100 -0.286 0.000 0.791 210 G HN 0.209 nan 8.290 nan 0.000 0.538 211 L N -1.877 119.206 121.223 -0.234 0.000 2.781 211 L HA 0.302 4.641 4.340 -0.001 0.000 0.245 211 L C 2.048 178.819 176.870 -0.165 0.000 1.118 211 L CA -0.297 54.397 54.840 -0.243 0.000 0.918 211 L CB 0.080 41.955 42.059 -0.307 0.000 1.246 211 L HN 0.131 nan 8.230 nan 0.000 0.526 212 Y N 1.777 121.994 120.300 -0.139 0.000 2.193 212 Y HA -0.247 4.302 4.550 -0.001 0.000 0.285 212 Y C 2.290 178.148 175.900 -0.071 0.000 1.166 212 Y CA 1.799 59.854 58.100 -0.075 0.000 1.181 212 Y CB -0.380 38.045 38.460 -0.057 0.000 0.976 212 Y HN 0.152 nan 8.280 nan 0.000 0.520 213 G N 0.081 108.878 108.800 -0.004 0.000 2.517 213 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.222 213 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.222 213 G C 1.712 176.519 174.900 -0.155 0.000 1.109 213 G CA 1.004 46.072 45.100 -0.053 0.000 0.746 213 G HN 0.389 nan 8.290 nan 0.000 0.576 214 R N -0.081 120.286 120.500 -0.222 0.000 2.275 214 R HA 0.135 4.474 4.340 -0.001 0.000 0.199 214 R C 1.120 177.335 176.300 -0.142 0.000 0.989 214 R CA 0.328 56.310 56.100 -0.198 0.000 1.016 214 R CB -0.108 29.982 30.300 -0.349 0.000 0.918 214 R HN 0.445 nan 8.270 nan 0.000 0.473 215 V N 0.099 119.861 119.914 -0.254 0.000 2.997 215 V HA 0.320 4.439 4.120 -0.001 0.000 0.311 215 V C 0.402 176.350 176.094 -0.244 0.000 1.066 215 V CA -1.219 60.943 62.300 -0.230 0.000 1.039 215 V CB 1.248 32.862 31.823 -0.348 0.000 1.081 215 V HN 0.189 nan 8.190 nan 0.000 0.467 216 R N 1.895 122.281 120.500 -0.190 0.000 2.615 216 R HA 0.379 4.718 4.340 -0.001 0.000 0.270 216 R C 0.098 176.324 176.300 -0.123 0.000 1.081 216 R CA -0.705 55.298 56.100 -0.162 0.000 1.154 216 R CB 0.637 30.833 30.300 -0.173 0.000 1.063 216 R HN 0.873 nan 8.270 nan 0.000 0.519 217 K N 0.747 121.101 120.400 -0.077 0.000 2.489 217 K HA 0.009 4.328 4.320 -0.001 0.000 0.278 217 K C 0.568 177.165 176.600 -0.006 0.000 1.000 217 K CA 1.384 57.657 56.287 -0.024 0.000 1.012 217 K CB 0.053 32.545 32.500 -0.013 0.000 0.903 217 K HN 0.895 nan 8.250 nan 0.000 0.485 218 G N 1.756 110.581 108.800 0.043 0.000 2.199 218 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 218 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 218 G C 0.130 175.062 174.900 0.054 0.000 0.982 218 G CA 0.159 45.288 45.100 0.048 0.000 0.632 218 G HN 0.951 nan 8.290 nan 0.000 0.529 219 A N -0.322 122.517 122.820 0.033 0.000 2.322 219 A HA 0.731 5.050 4.320 -0.001 0.000 0.269 219 A C 0.367 178.014 177.584 0.105 0.000 1.094 219 A CA 0.295 52.341 52.037 0.015 0.000 0.807 219 A CB 1.184 20.148 19.000 -0.061 0.000 1.047 219 A HN 1.132 nan 8.150 nan 0.000 0.487 220 V N 2.291 122.251 119.914 0.077 0.000 2.398 220 V HA 0.375 4.494 4.120 -0.001 0.000 0.286 220 V C -0.393 175.745 176.094 0.074 0.000 1.026 220 V CA -0.410 61.959 62.300 0.116 0.000 0.868 220 V CB 1.068 32.931 31.823 0.067 0.000 0.982 220 V HN 0.751 nan 8.190 nan 0.000 0.443 221 L N 6.770 128.094 121.223 0.168 0.000 2.307 221 L HA 0.763 5.103 4.340 -0.001 0.000 0.284 221 L C -0.529 176.421 176.870 0.133 0.000 1.023 221 L CA 0.144 55.071 54.840 0.144 0.000 0.810 221 L CB 1.725 43.925 42.059 0.234 0.000 1.231 221 L HN 0.450 nan 8.230 nan 0.000 0.423 222 V N 4.033 124.010 119.914 0.106 0.000 2.656 222 V HA 0.533 4.652 4.120 -0.001 0.000 0.307 222 V C -0.959 175.317 176.094 0.303 0.000 1.051 222 V CA -0.638 61.775 62.300 0.188 0.000 0.893 222 V CB 1.792 33.687 31.823 0.120 0.000 0.999 222 V HN 0.898 nan 8.190 nan 0.000 0.426 223 C N 4.632 124.117 119.300 0.310 0.000 2.620 223 C HA 0.820 5.279 4.460 -0.001 0.000 0.356 223 C C 0.353 175.478 174.990 0.224 0.000 1.082 223 C CA -0.315 58.882 59.018 0.298 0.000 1.293 223 C CB 0.005 27.930 27.740 0.309 0.000 1.836 223 C HN 1.140 nan 8.230 nan 0.000 0.453 224 A N 4.976 127.837 122.820 0.070 0.000 2.327 224 A HA 0.720 5.039 4.320 -0.001 0.000 0.283 224 A C -0.435 177.184 177.584 0.058 0.000 1.127 224 A CA -0.292 51.635 52.037 -0.184 0.000 0.810 224 A CB 0.532 19.114 19.000 -0.698 0.000 1.066 224 A HN 1.026 nan 8.150 nan 0.000 0.492 225 W N 2.418 123.649 121.300 -0.115 0.000 1.590 225 W HA 0.437 5.096 4.660 -0.001 0.000 0.299 225 W C 0.476 176.975 176.519 -0.033 0.000 0.872 225 W CA 0.108 57.433 57.345 -0.033 0.000 1.961 225 W CB 0.369 29.839 29.460 0.015 0.000 2.140 225 W HN 1.389 nan 8.180 nan 0.000 0.433 226 A N 1.674 124.502 122.820 0.013 0.000 5.318 226 A HA -0.401 3.919 4.320 -0.001 0.000 0.329 226 A C 1.626 179.250 177.584 0.067 0.000 1.789 226 A CA 2.346 54.390 52.037 0.012 0.000 0.711 226 A CB -1.322 17.676 19.000 -0.003 0.000 1.398 226 A HN 0.533 nan 8.150 nan 0.000 0.392 227 E N 1.001 121.255 120.200 0.091 0.000 2.478 227 E HA -0.090 4.260 4.350 -0.001 0.000 0.198 227 E C 0.888 177.548 176.600 0.100 0.000 1.046 227 E CA 1.361 57.810 56.400 0.082 0.000 0.870 227 E CB -0.337 29.403 29.700 0.067 0.000 0.818 227 E HN 0.700 nan 8.360 nan 0.000 0.527 228 E N 1.111 121.408 120.200 0.162 0.000 2.476 228 E HA 0.165 4.515 4.350 -0.001 0.000 0.191 228 E C 1.083 177.775 176.600 0.154 0.000 1.064 228 E CA 0.516 57.011 56.400 0.157 0.000 0.866 228 E CB 0.116 29.910 29.700 0.156 0.000 0.952 228 E HN 0.401 nan 8.360 nan 0.000 0.492 229 G N 1.543 110.395 108.800 0.086 0.000 2.509 229 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.259 229 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.259 229 G C -0.184 174.702 174.900 -0.023 0.000 1.169 229 G CA 0.014 45.117 45.100 0.004 0.000 0.953 229 G HN 0.688 nan 8.290 nan 0.000 0.563 230 A N -0.801 121.972 122.820 -0.079 0.000 2.604 230 A HA 0.701 5.020 4.320 -0.001 0.000 0.295 230 A C -1.382 176.242 177.584 0.065 0.000 1.067 230 A CA 0.302 52.337 52.037 -0.004 0.000 0.683 230 A CB 1.754 20.698 19.000 -0.093 0.000 1.281 230 A HN 0.878 nan 8.150 nan 0.000 0.407 231 D N -0.156 120.346 120.400 0.170 0.000 2.374 231 D HA 0.819 5.458 4.640 -0.001 0.000 0.239 231 D C -0.229 176.187 176.300 0.193 0.000 0.991 231 D CA 0.228 54.339 54.000 0.185 0.000 0.960 231 D CB 2.100 43.003 40.800 0.172 0.000 1.284 231 D HN 0.975 nan 8.370 nan 0.000 0.512 232 A N 0.419 123.332 122.820 0.156 0.000 2.515 232 A HA 0.677 4.996 4.320 -0.001 0.000 0.298 232 A C -1.917 175.719 177.584 0.087 0.000 1.059 232 A CA -0.586 51.533 52.037 0.136 0.000 0.698 232 A CB 1.447 20.529 19.000 0.137 0.000 1.289 232 A HN 0.363 nan 8.150 nan 0.000 0.404 233 L N 1.564 122.838 121.223 0.085 0.000 2.406 233 L HA 0.792 5.131 4.340 -0.001 0.000 0.272 233 L C 0.287 177.179 176.870 0.038 0.000 0.980 233 L CA 0.313 55.153 54.840 -0.001 0.000 0.831 233 L CB 1.639 43.659 42.059 -0.065 0.000 1.253 233 L HN 1.035 nan 8.230 nan 0.000 0.406 234 G N 3.837 112.618 108.800 -0.031 0.000 2.753 234 G HA2 0.539 4.499 3.960 -0.001 0.000 0.285 234 G HA3 0.539 4.499 3.960 -0.001 0.000 0.285 234 G C -2.174 172.682 174.900 -0.074 0.000 1.344 234 G CA -0.817 44.308 45.100 0.042 0.000 1.050 234 G HN 0.506 nan 8.290 nan 0.000 0.532 235 P HA -0.064 nan 4.420 nan 0.000 0.220 235 P C 0.856 178.131 177.300 -0.042 0.000 1.148 235 P CA 1.406 64.539 63.100 0.055 0.000 0.803 235 P CB 0.037 31.790 31.700 0.088 0.000 0.782 236 D N -0.966 119.406 120.400 -0.047 0.000 2.363 236 D HA 0.031 4.670 4.640 -0.001 0.000 0.226 236 D C 1.484 177.728 176.300 -0.092 0.000 1.020 236 D CA 0.704 54.672 54.000 -0.053 0.000 0.892 236 D CB -1.150 39.633 40.800 -0.029 0.000 0.900 236 D HN 0.252 nan 8.370 nan 0.000 0.531 237 G N 0.438 109.136 108.800 -0.169 0.000 2.184 237 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.264 237 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.264 237 G C 0.256 175.068 174.900 -0.146 0.000 0.975 237 G CA 0.364 45.342 45.100 -0.204 0.000 0.642 237 G HN 0.631 nan 8.290 nan 0.000 0.536 238 K N 0.622 120.960 120.400 -0.102 0.000 2.273 238 K HA 0.518 4.837 4.320 -0.001 0.000 0.287 238 K C 0.389 176.960 176.600 -0.048 0.000 1.089 238 K CA -0.972 55.278 56.287 -0.061 0.000 0.909 238 K CB 0.272 32.752 32.500 -0.033 0.000 1.123 238 K HN 0.160 nan 8.250 nan 0.000 0.473 239 L N 6.568 127.765 121.223 -0.044 0.000 2.562 239 L HA 0.110 4.449 4.340 -0.001 0.000 0.271 239 L C -0.948 175.941 176.870 0.032 0.000 1.167 239 L CA 0.531 55.363 54.840 -0.015 0.000 0.917 239 L CB 0.115 42.158 42.059 -0.026 0.000 1.187 239 L HN 0.561 nan 8.230 nan 0.000 0.482 240 L N 5.440 126.701 121.223 0.064 0.000 2.343 240 L HA 0.509 4.848 4.340 -0.001 0.000 0.275 240 L C -0.649 176.323 176.870 0.171 0.000 1.056 240 L CA -0.777 54.125 54.840 0.102 0.000 0.804 240 L CB 1.452 43.565 42.059 0.089 0.000 1.203 240 L HN 0.674 nan 8.230 nan 0.000 0.440 241 H N 0.923 120.032 119.070 0.066 0.000 2.974 241 H HA 0.517 5.072 4.556 -0.001 0.000 0.366 241 H C -1.436 173.953 175.328 0.100 0.000 1.155 241 H CA -0.393 55.700 56.048 0.075 0.000 1.186 241 H CB 2.146 31.928 29.762 0.034 0.000 1.799 241 H HN 0.500 nan 8.280 nan 0.000 0.541 242 S N 3.253 118.605 115.700 -0.580 0.000 2.538 242 S HA 0.323 4.793 4.470 -0.001 0.000 0.288 242 S C -1.100 173.130 174.600 -0.617 0.000 1.108 242 S CA -0.964 57.013 58.200 -0.372 0.000 0.971 242 S CB 0.898 64.120 63.200 0.037 0.000 1.041 242 S HN 0.702 nan 8.310 nan 0.000 0.483 243 D N 2.678 122.926 120.400 -0.254 0.000 2.368 243 D HA 0.411 5.051 4.640 -0.001 0.000 0.240 243 D C 0.701 176.905 176.300 -0.159 0.000 1.169 243 D CA 0.198 54.119 54.000 -0.131 0.000 0.906 243 D CB 0.849 41.572 40.800 -0.129 0.000 1.187 243 D HN 0.738 nan 8.370 nan 0.000 0.435 244 A N 0.754 123.523 122.820 -0.086 0.000 2.386 244 A HA 0.306 4.625 4.320 -0.001 0.000 0.246 244 A C -0.372 177.098 177.584 -0.191 0.000 1.089 244 A CA -0.029 52.013 52.037 0.008 0.000 0.790 244 A CB 0.011 19.034 19.000 0.039 0.000 1.042 244 A HN 0.483 nan 8.150 nan 0.000 0.497 245 F N 0.921 120.885 119.950 0.024 0.000 2.453 245 F HA 0.318 4.844 4.527 -0.001 0.000 0.358 245 F C -2.126 173.685 175.800 0.017 0.000 1.129 245 F CA -1.708 56.305 58.000 0.022 0.000 1.200 245 F CB 1.066 40.076 39.000 0.018 0.000 1.431 245 F HN 0.290 nan 8.300 nan 0.000 0.503 246 P HA 0.064 nan 4.420 nan 0.000 0.265 246 P C -2.337 175.012 177.300 0.082 0.000 1.193 246 P CA -0.663 62.480 63.100 0.072 0.000 0.765 246 P CB 0.073 31.793 31.700 0.033 0.000 0.823 247 P HA 0.306 nan 4.420 nan 0.000 0.281 247 P C -1.996 175.326 177.300 0.036 0.000 1.264 247 P CA -1.929 61.202 63.100 0.051 0.000 0.824 247 P CB 0.020 31.742 31.700 0.038 0.000 1.092 248 P HA -0.148 nan 4.420 nan 0.000 0.218 248 P C 0.186 177.497 177.300 0.017 0.000 1.154 248 P CA 1.818 64.932 63.100 0.023 0.000 0.872 248 P CB 0.065 31.776 31.700 0.019 0.000 0.790 249 R N -3.208 117.301 120.500 0.015 0.000 2.680 249 R HA 0.547 4.886 4.340 -0.001 0.000 0.269 249 R C -1.668 174.637 176.300 0.008 0.000 1.026 249 R CA -0.995 55.111 56.100 0.011 0.000 0.889 249 R CB 0.929 31.233 30.300 0.007 0.000 1.241 249 R HN -0.362 nan 8.270 nan 0.000 0.463 250 V N 2.988 122.906 119.914 0.007 0.000 2.427 250 V HA 0.094 4.213 4.120 -0.001 0.000 0.268 250 V C 0.671 176.762 176.094 -0.005 0.000 1.046 250 V CA -0.154 62.148 62.300 0.003 0.000 0.970 250 V CB 1.234 33.060 31.823 0.006 0.000 1.001 250 V HN 0.739 nan 8.190 nan 0.000 0.476 251 V N 3.013 122.920 119.914 -0.012 0.000 3.048 251 V HA 0.249 4.368 4.120 -0.001 0.000 0.241 251 V C 0.231 176.306 176.094 -0.032 0.000 1.129 251 V CA 0.749 63.036 62.300 -0.020 0.000 1.128 251 V CB 0.512 32.320 31.823 -0.024 0.000 0.849 251 V HN 0.970 nan 8.190 nan 0.000 0.475 252 D N -0.734 119.643 120.400 -0.039 0.000 2.419 252 D HA 0.176 4.815 4.640 -0.001 0.000 0.219 252 D C 0.459 176.726 176.300 -0.056 0.000 1.349 252 D CA 0.501 54.467 54.000 -0.058 0.000 0.964 252 D CB 1.435 42.181 40.800 -0.091 0.000 1.463 252 D HN 0.195 nan 8.370 nan 0.000 0.573 253 T N 0.641 115.171 114.554 -0.040 0.000 3.086 253 T HA 0.219 4.569 4.350 -0.001 0.000 0.250 253 T C 0.812 175.495 174.700 -0.028 0.000 1.074 253 T CA -0.248 61.837 62.100 -0.026 0.000 0.988 253 T CB -0.118 68.741 68.868 -0.015 0.000 0.988 253 T HN 0.175 nan 8.240 nan 0.000 0.530 254 L N 2.594 123.787 121.223 -0.049 0.000 2.534 254 L HA 0.475 4.814 4.340 -0.001 0.000 0.271 254 L C 1.550 178.400 176.870 -0.032 0.000 1.178 254 L CA 1.391 56.205 54.840 -0.042 0.000 0.907 254 L CB -0.290 41.733 42.059 -0.061 0.000 1.164 254 L HN 0.575 nan 8.230 nan 0.000 0.482 255 G N 2.385 111.209 108.800 0.041 0.000 2.176 255 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 255 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 255 G C 1.107 176.113 174.900 0.177 0.000 0.979 255 G CA 0.640 45.831 45.100 0.152 0.000 0.641 255 G HN 0.946 nan 8.290 nan 0.000 0.530 256 A N 0.294 123.170 122.820 0.094 0.000 1.908 256 A HA 0.276 4.595 4.320 -0.001 0.000 0.218 256 A C 2.822 180.466 177.584 0.100 0.000 1.181 256 A CA 2.416 54.508 52.037 0.092 0.000 0.627 256 A CB -1.036 17.990 19.000 0.044 0.000 0.818 256 A HN 1.641 nan 8.150 nan 0.000 0.445 257 G N -0.098 108.742 108.800 0.065 0.000 2.440 257 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 257 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 257 G C 1.130 176.077 174.900 0.079 0.000 1.154 257 G CA 1.207 46.348 45.100 0.069 0.000 0.767 257 G HN 0.503 nan 8.290 nan 0.000 0.552 258 D N 0.229 120.657 120.400 0.047 0.000 2.178 258 D HA -0.066 4.573 4.640 -0.001 0.000 0.202 258 D C 2.623 178.881 176.300 -0.070 0.000 0.974 258 D CA 1.370 55.356 54.000 -0.022 0.000 0.841 258 D CB -0.452 40.356 40.800 0.014 0.000 0.953 258 D HN 0.239 nan 8.370 nan 0.000 0.478 259 T N 0.651 115.215 114.554 0.016 0.000 2.821 259 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 259 T C 1.674 176.349 174.700 -0.042 0.000 1.046 259 T CA 0.462 62.543 62.100 -0.031 0.000 1.139 259 T CB -0.360 68.557 68.868 0.082 0.000 0.871 259 T HN 0.122 nan 8.240 nan 0.000 0.454 260 F N 3.101 122.986 119.950 -0.107 0.000 2.075 260 F HA -0.137 4.390 4.527 -0.001 0.000 0.297 260 F C 2.041 177.743 175.800 -0.164 0.000 1.113 260 F CA 1.194 59.137 58.000 -0.095 0.000 1.218 260 F CB -0.491 38.487 39.000 -0.035 0.000 0.984 260 F HN 0.010 nan 8.300 nan 0.000 0.472 261 N N 1.100 119.637 118.700 -0.273 0.000 2.036 261 N HA -0.227 4.513 4.740 -0.001 0.000 0.195 261 N C 2.026 177.167 175.510 -0.615 0.000 1.037 261 N CA 1.906 54.484 53.050 -0.786 0.000 0.855 261 N CB -1.163 36.786 38.487 -0.896 0.000 1.033 261 N HN 0.451 nan 8.380 nan 0.000 0.423 262 A N 0.303 122.867 122.820 -0.427 0.000 1.933 262 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 262 A C 2.491 179.946 177.584 -0.215 0.000 1.175 262 A CA 1.805 53.645 52.037 -0.329 0.000 0.628 262 A CB -0.640 18.196 19.000 -0.274 0.000 0.814 262 A HN 0.289 nan 8.150 nan 0.000 0.444 263 S N -0.633 114.944 115.700 -0.205 0.000 2.371 263 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 263 S C 1.905 176.520 174.600 0.026 0.000 1.029 263 S CA 1.242 59.416 58.200 -0.043 0.000 0.978 263 S CB -0.355 62.718 63.200 -0.211 0.000 0.833 263 S HN 0.349 nan 8.310 nan 0.000 0.466 264 V N 2.236 122.019 119.914 -0.218 0.000 2.295 264 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 264 V C 2.078 178.109 176.094 -0.105 0.000 1.049 264 V CA 1.578 63.800 62.300 -0.130 0.000 1.024 264 V CB -0.673 31.062 31.823 -0.146 0.000 0.648 264 V HN 0.425 nan 8.190 nan 0.000 0.447 265 I N -0.802 119.648 120.570 -0.201 0.000 2.151 265 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 265 I C 2.324 178.102 176.117 -0.565 0.000 1.080 265 I CA 2.106 63.045 61.300 -0.600 0.000 1.339 265 I CB -0.446 37.123 38.000 -0.719 0.000 1.039 265 I HN 0.326 nan 8.210 nan 0.000 0.409 266 F N 0.972 120.693 119.950 -0.382 0.000 2.069 266 F HA -0.302 4.224 4.527 -0.001 0.000 0.298 266 F C 2.871 178.539 175.800 -0.220 0.000 1.113 266 F CA 2.008 59.853 58.000 -0.257 0.000 1.214 266 F CB -0.669 38.265 39.000 -0.110 0.000 0.978 266 F HN -0.017 nan 8.300 nan 0.000 0.474 267 S N 0.314 115.897 115.700 -0.194 0.000 2.353 267 S HA -0.200 4.269 4.470 -0.001 0.000 0.222 267 S C 2.203 176.642 174.600 -0.267 0.000 1.035 267 S CA 1.781 59.799 58.200 -0.304 0.000 1.025 267 S CB -0.646 62.490 63.200 -0.108 0.000 0.902 267 S HN 0.434 nan 8.310 nan 0.000 0.440 268 L N 1.589 122.706 121.223 -0.176 0.000 2.083 268 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 268 L C 2.832 179.685 176.870 -0.028 0.000 1.083 268 L CA 1.524 56.335 54.840 -0.047 0.000 0.752 268 L CB -0.765 41.358 42.059 0.107 0.000 0.899 268 L HN 0.513 nan 8.230 nan 0.000 0.433 269 S N -1.030 114.549 115.700 -0.203 0.000 2.447 269 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 269 S C 1.756 176.262 174.600 -0.158 0.000 1.006 269 S CA 0.667 58.826 58.200 -0.068 0.000 0.957 269 S CB -0.196 62.903 63.200 -0.169 0.000 0.773 269 S HN 0.429 nan 8.310 nan 0.000 0.507 270 Q N 0.633 120.230 119.800 -0.338 0.000 2.403 270 Q HA 0.233 4.572 4.340 -0.001 0.000 0.203 270 Q C 1.366 177.259 176.000 -0.179 0.000 0.932 270 Q CA 0.632 56.237 55.803 -0.331 0.000 0.945 270 Q CB 0.044 28.461 28.738 -0.535 0.000 1.045 270 Q HN 0.841 nan 8.270 nan 0.000 0.511 271 G N 1.649 110.385 108.800 -0.105 0.000 2.136 271 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.242 271 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.242 271 G C 0.122 174.987 174.900 -0.058 0.000 0.989 271 G CA -0.154 44.914 45.100 -0.052 0.000 0.682 271 G HN 0.097 nan 8.290 nan 0.000 0.522 272 R N 0.809 121.256 120.500 -0.089 0.000 2.649 272 R HA 0.579 4.918 4.340 -0.001 0.000 0.270 272 R C 1.206 177.493 176.300 -0.021 0.000 1.105 272 R CA 0.210 56.267 56.100 -0.071 0.000 1.193 272 R CB 0.186 30.419 30.300 -0.112 0.000 1.120 272 R HN 0.735 nan 8.270 nan 0.000 0.561 273 S N -1.038 114.659 115.700 -0.005 0.000 2.603 273 S HA 0.079 4.548 4.470 -0.001 0.000 0.268 273 S C 1.535 176.157 174.600 0.036 0.000 1.317 273 S CA -0.850 57.362 58.200 0.020 0.000 1.012 273 S CB 0.903 64.116 63.200 0.023 0.000 0.926 273 S HN 0.268 nan 8.310 nan 0.000 0.539 274 V N 1.507 121.451 119.914 0.050 0.000 2.380 274 V HA -0.227 3.893 4.120 -0.001 0.000 0.251 274 V C 2.926 179.066 176.094 0.077 0.000 1.063 274 V CA 2.493 64.833 62.300 0.066 0.000 1.055 274 V CB -1.272 30.591 31.823 0.068 0.000 0.657 274 V HN 1.000 nan 8.190 nan 0.000 0.455 275 Q N 0.442 120.285 119.800 0.070 0.000 2.119 275 Q HA -0.196 4.143 4.340 -0.001 0.000 0.201 275 Q C 2.041 178.096 176.000 0.092 0.000 0.972 275 Q CA 1.980 57.833 55.803 0.084 0.000 0.847 275 Q CB -0.278 28.503 28.738 0.071 0.000 0.903 275 Q HN 0.721 nan 8.270 nan 0.000 0.433 276 E N -0.287 119.955 120.200 0.070 0.000 2.072 276 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 276 E C 1.904 178.562 176.600 0.098 0.000 0.985 276 E CA 0.972 57.413 56.400 0.069 0.000 0.801 276 E CB -0.230 29.482 29.700 0.020 0.000 0.750 276 E HN 0.501 nan 8.360 nan 0.000 0.452 277 A N 1.190 124.056 122.820 0.078 0.000 1.898 277 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 277 A C 2.178 179.833 177.584 0.117 0.000 1.181 277 A CA 0.888 52.980 52.037 0.092 0.000 0.620 277 A CB -0.591 18.436 19.000 0.045 0.000 0.819 277 A HN 0.153 nan 8.150 nan 0.000 0.442 278 L N -1.072 120.234 121.223 0.137 0.000 2.012 278 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 278 L C 2.879 179.897 176.870 0.246 0.000 1.073 278 L CA 1.942 56.911 54.840 0.215 0.000 0.748 278 L CB -0.413 41.773 42.059 0.211 0.000 0.891 278 L HN 0.504 nan 8.230 nan 0.000 0.431 279 R N -0.529 120.096 120.500 0.210 0.000 2.070 279 R HA -0.244 4.095 4.340 -0.001 0.000 0.233 279 R C 2.412 178.799 176.300 0.144 0.000 1.137 279 R CA 1.936 58.173 56.100 0.229 0.000 0.945 279 R CB -0.479 29.947 30.300 0.210 0.000 0.845 279 R HN 0.177 nan 8.270 nan 0.000 0.430 280 F N 0.926 120.868 119.950 -0.013 0.000 2.126 280 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 280 F C 2.032 177.795 175.800 -0.062 0.000 1.096 280 F CA 1.931 59.891 58.000 -0.068 0.000 1.255 280 F CB -0.831 38.146 39.000 -0.039 0.000 0.997 280 F HN 0.155 nan 8.300 nan 0.000 0.479 281 G N -0.763 108.022 108.800 -0.026 0.000 2.440 281 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 281 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 281 G C 1.787 176.777 174.900 0.149 0.000 1.154 281 G CA 1.140 46.155 45.100 -0.141 0.000 0.767 281 G HN 0.508 nan 8.290 nan 0.000 0.552 282 C N 0.181 119.648 119.300 0.278 0.000 2.440 282 C HA -0.001 4.458 4.460 -0.001 0.000 0.278 282 C C 2.998 178.018 174.990 0.051 0.000 1.295 282 C CA 0.958 60.159 59.018 0.304 0.000 1.738 282 C CB -0.855 27.158 27.740 0.455 0.000 1.987 282 C HN 0.544 nan 8.230 nan 0.000 0.492 283 Q N 0.077 119.643 119.800 -0.390 0.000 2.050 283 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 283 Q C 2.337 178.108 176.000 -0.381 0.000 0.980 283 Q CA 1.554 56.941 55.803 -0.694 0.000 0.840 283 Q CB -0.275 27.963 28.738 -0.833 0.000 0.898 283 Q HN 0.563 nan 8.270 nan 0.000 0.424 284 V N 0.986 120.633 119.914 -0.445 0.000 2.307 284 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 284 V C 2.251 178.259 176.094 -0.144 0.000 1.045 284 V CA 1.801 63.885 62.300 -0.359 0.000 1.024 284 V CB -0.954 30.552 31.823 -0.527 0.000 0.651 284 V HN 0.392 nan 8.190 nan 0.000 0.449 285 A N 0.478 123.265 122.820 -0.055 0.000 1.969 285 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 285 A C 2.372 179.985 177.584 0.049 0.000 1.169 285 A CA 1.778 53.844 52.037 0.048 0.000 0.635 285 A CB -1.043 18.050 19.000 0.154 0.000 0.810 285 A HN 0.521 nan 8.150 nan 0.000 0.445 286 G N -0.050 108.784 108.800 0.057 0.000 2.404 286 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.215 286 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.215 286 G C 1.595 176.524 174.900 0.049 0.000 1.174 286 G CA 1.294 46.447 45.100 0.089 0.000 0.780 286 G HN 0.549 nan 8.290 nan 0.000 0.537 287 K N 0.797 121.201 120.400 0.007 0.000 2.059 287 K HA -0.166 4.153 4.320 -0.001 0.000 0.212 287 K C 2.366 178.967 176.600 0.002 0.000 1.050 287 K CA 1.780 58.063 56.287 -0.007 0.000 0.927 287 K CB -0.171 32.299 32.500 -0.049 0.000 0.714 287 K HN 0.176 nan 8.250 nan 0.000 0.447 288 K N 0.362 120.766 120.400 0.007 0.000 2.147 288 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 288 K C 1.801 178.402 176.600 0.001 0.000 1.049 288 K CA 1.585 57.885 56.287 0.022 0.000 0.936 288 K CB -0.561 31.985 32.500 0.078 0.000 0.722 288 K HN 0.336 nan 8.250 nan 0.000 0.446 289 C N 0.073 119.380 119.300 0.012 0.000 2.419 289 C HA -0.013 4.447 4.460 -0.001 0.000 0.283 289 C C 2.280 177.267 174.990 -0.005 0.000 1.373 289 C CA 0.971 59.990 59.018 0.003 0.000 1.781 289 C CB -1.107 26.645 27.740 0.019 0.000 1.886 289 C HN 0.620 nan 8.230 nan 0.000 0.520 290 G N -0.799 108.001 108.800 -0.000 0.000 3.141 290 G HA2 0.392 4.351 3.960 -0.001 0.000 0.218 290 G HA3 0.392 4.351 3.960 -0.001 0.000 0.218 290 G C 0.247 175.138 174.900 -0.015 0.000 1.170 290 G CA 0.111 45.209 45.100 -0.003 0.000 0.769 290 G HN 0.439 nan 8.290 nan 0.000 0.546 291 L N -0.439 120.767 121.223 -0.028 0.000 2.354 291 L HA 0.488 4.828 4.340 -0.001 0.000 0.264 291 L C -0.433 176.393 176.870 -0.074 0.000 1.008 291 L CA -1.257 53.559 54.840 -0.040 0.000 0.819 291 L CB 2.214 44.254 42.059 -0.032 0.000 1.339 291 L HN -0.123 nan 8.230 nan 0.000 0.420 292 Q N 1.159 120.914 119.800 -0.075 0.000 2.286 292 Q HA 0.554 4.894 4.340 -0.001 0.000 0.257 292 Q C 0.347 176.254 176.000 -0.155 0.000 0.941 292 Q CA 1.027 56.767 55.803 -0.105 0.000 0.912 292 Q CB 1.256 29.951 28.738 -0.071 0.000 1.192 292 Q HN 0.765 nan 8.270 nan 0.000 0.410 293 G N 2.618 111.252 108.800 -0.275 0.000 2.569 293 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.259 293 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.259 293 G C -0.117 174.484 174.900 -0.498 0.000 1.263 293 G CA 0.136 44.965 45.100 -0.452 0.000 0.928 293 G HN 0.635 nan 8.290 nan 0.000 0.572 294 F N 1.050 120.979 119.950 -0.035 0.000 2.706 294 F HA 0.319 4.846 4.527 -0.001 0.000 0.308 294 F C 1.174 176.948 175.800 -0.045 0.000 1.095 294 F CA -0.193 57.780 58.000 -0.046 0.000 1.244 294 F CB 0.234 39.201 39.000 -0.055 0.000 1.063 294 F HN 0.214 nan 8.300 nan 0.000 0.582 295 D N 0.467 120.922 120.400 0.091 0.000 2.493 295 D HA 0.341 4.981 4.640 -0.001 0.000 0.240 295 D C 1.392 177.709 176.300 0.029 0.000 1.142 295 D CA 1.533 55.562 54.000 0.047 0.000 0.872 295 D CB 0.657 41.468 40.800 0.018 0.000 1.173 295 D HN 0.424 nan 8.370 nan 0.000 0.467 296 G N 2.362 111.174 108.800 0.021 0.000 2.159 296 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.256 296 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.256 296 G C 1.118 176.021 174.900 0.004 0.000 0.977 296 G CA 0.474 45.578 45.100 0.008 0.000 0.652 296 G HN 0.671 nan 8.290 nan 0.000 0.531 297 I N -0.724 119.854 120.570 0.014 0.000 2.830 297 I HA 0.281 4.450 4.170 -0.001 0.000 0.263 297 I C 1.739 177.835 176.117 -0.036 0.000 1.230 297 I CA 0.424 61.719 61.300 -0.008 0.000 1.480 297 I CB -1.033 36.974 38.000 0.012 0.000 1.095 297 I HN 1.392 nan 8.210 nan 0.000 0.455 298 V N 0.000 119.899 119.914 -0.025 0.000 2.409 298 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 298 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 298 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556