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 3goc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTVRIPAGWP ATEEEARAVQ DELRGRVILD EPGPPPGTGR VTGVDVAYDD DATA SEQUENCE ERDVVVAAAV VLDAATLDVV AEATAVGEVS FPYVPGLLAF REIPTVLAAL DATA SEQUENCE DALPCPPGLI VCDGYGVAHP RRFGLASHLG VLTGLPTIGV AKNPFTFSYE DATA SEQUENCE DPGAPRGSAA PLLAGADEVG RALRTQSGVK PVFVSVGHRV DLDHACAHTL DATA SEQUENCE ALTPKYRIPE TTRRADSLCR RALKEATA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.032 0.000 1.109 2 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 3 T N 2.821 117.357 114.554 -0.031 0.000 2.888 3 T HA 0.301 4.649 4.350 -0.003 0.000 0.301 3 T C 0.793 175.465 174.700 -0.047 0.000 1.001 3 T CA -0.053 62.024 62.100 -0.038 0.000 1.147 3 T CB 0.776 69.626 68.868 -0.030 0.000 0.931 3 T HN 0.119 nan 8.240 nan 0.000 0.541 4 V N 5.933 125.809 119.914 -0.062 0.000 2.446 4 V HA 0.141 4.259 4.120 -0.003 0.000 0.276 4 V C 0.845 176.888 176.094 -0.085 0.000 1.030 4 V CA -0.197 62.055 62.300 -0.080 0.000 1.033 4 V CB -0.133 31.628 31.823 -0.104 0.000 0.993 4 V HN 0.696 nan 8.190 nan 0.000 0.477 5 R N 3.823 124.277 120.500 -0.077 0.000 2.583 5 R HA 0.518 4.857 4.340 -0.003 0.000 0.268 5 R C -0.020 176.210 176.300 -0.115 0.000 1.101 5 R CA -0.642 55.416 56.100 -0.070 0.000 1.180 5 R CB 0.513 30.788 30.300 -0.041 0.000 1.128 5 R HN 0.594 nan 8.270 nan 0.000 0.568 6 I N 3.077 123.590 120.570 -0.094 0.000 2.598 6 I HA 0.067 4.236 4.170 -0.003 0.000 0.284 6 I C -1.711 174.342 176.117 -0.108 0.000 1.140 6 I CA -1.509 59.704 61.300 -0.146 0.000 1.420 6 I CB 0.400 38.387 38.000 -0.022 0.000 1.387 6 I HN 0.258 nan 8.210 nan 0.000 0.553 7 P HA -0.008 nan 4.420 nan 0.000 0.265 7 P C -0.512 176.868 177.300 0.133 0.000 1.187 7 P CA -0.204 62.877 63.100 -0.032 0.000 0.766 7 P CB 0.495 32.170 31.700 -0.043 0.000 0.820 8 A N 3.015 125.903 122.820 0.113 0.000 2.522 8 A HA 0.419 4.738 4.320 -0.003 0.000 0.256 8 A C 1.524 179.215 177.584 0.178 0.000 1.086 8 A CA 0.652 52.763 52.037 0.123 0.000 0.763 8 A CB -1.332 17.717 19.000 0.083 0.000 1.024 8 A HN 0.903 nan 8.150 nan 0.000 0.502 9 G N 1.154 110.063 108.800 0.182 0.000 2.179 9 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.260 9 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.260 9 G C 0.359 175.408 174.900 0.249 0.000 0.977 9 G CA 0.123 45.329 45.100 0.177 0.000 0.641 9 G HN 1.050 nan 8.290 nan 0.000 0.533 10 W N 1.447 122.806 121.300 0.098 0.000 2.209 10 W HA 0.340 4.998 4.660 -0.003 0.000 0.344 10 W C -1.643 174.967 176.519 0.151 0.000 1.285 10 W CA -0.667 56.763 57.345 0.142 0.000 1.267 10 W CB 0.357 29.916 29.460 0.164 0.000 1.167 10 W HN 0.105 nan 8.180 nan 0.000 0.574 11 P HA -0.026 nan 4.420 nan 0.000 0.264 11 P C -0.237 177.204 177.300 0.235 0.000 1.183 11 P CA 0.813 63.839 63.100 -0.124 0.000 0.763 11 P CB 0.754 32.132 31.700 -0.537 0.000 0.807 12 A N 1.824 124.755 122.820 0.186 0.000 2.419 12 A HA 0.289 4.607 4.320 -0.003 0.000 0.233 12 A C 0.650 178.265 177.584 0.052 0.000 1.217 12 A CA 0.619 52.743 52.037 0.146 0.000 0.944 12 A CB -0.009 19.043 19.000 0.086 0.000 1.025 12 A HN 0.544 nan 8.150 nan 0.000 0.524 13 T N -3.873 110.749 114.554 0.112 0.000 2.906 13 T HA 0.476 4.824 4.350 -0.003 0.000 0.295 13 T C 0.299 175.093 174.700 0.155 0.000 1.075 13 T CA -0.249 61.887 62.100 0.060 0.000 1.005 13 T CB 1.500 70.376 68.868 0.013 0.000 1.136 13 T HN 0.137 nan 8.240 nan 0.000 0.498 14 E N 0.309 120.583 120.200 0.123 0.000 2.106 14 E HA -0.156 4.193 4.350 -0.003 0.000 0.192 14 E C 1.776 178.367 176.600 -0.015 0.000 0.984 14 E CA 1.071 57.538 56.400 0.112 0.000 0.806 14 E CB 0.056 29.805 29.700 0.082 0.000 0.750 14 E HN 0.862 nan 8.360 nan 0.000 0.458 15 E N 1.308 121.497 120.200 -0.018 0.000 2.077 15 E HA -0.234 4.115 4.350 -0.003 0.000 0.193 15 E C 1.775 178.323 176.600 -0.087 0.000 0.989 15 E CA 1.141 57.514 56.400 -0.045 0.000 0.800 15 E CB 0.131 29.813 29.700 -0.030 0.000 0.746 15 E HN 0.284 nan 8.360 nan 0.000 0.452 16 E N 0.134 120.277 120.200 -0.095 0.000 2.072 16 E HA -0.171 4.178 4.350 -0.003 0.000 0.191 16 E C 2.063 178.495 176.600 -0.280 0.000 0.985 16 E CA 0.839 57.154 56.400 -0.143 0.000 0.801 16 E CB -0.125 29.509 29.700 -0.109 0.000 0.750 16 E HN 0.329 nan 8.360 nan 0.000 0.452 17 A N 1.710 124.267 122.820 -0.439 0.000 1.877 17 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 17 A C 2.094 179.378 177.584 -0.499 0.000 1.186 17 A CA 1.211 52.682 52.037 -0.944 0.000 0.620 17 A CB -0.376 17.719 19.000 -1.509 0.000 0.822 17 A HN 0.063 nan 8.150 nan 0.000 0.443 18 R N -0.558 119.785 120.500 -0.262 0.000 2.096 18 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 18 R C 2.432 178.667 176.300 -0.109 0.000 1.127 18 R CA 1.124 57.160 56.100 -0.108 0.000 0.968 18 R CB -0.459 29.806 30.300 -0.057 0.000 0.861 18 R HN 0.524 nan 8.270 nan 0.000 0.440 19 A N 0.725 123.466 122.820 -0.132 0.000 1.933 19 A HA -0.103 4.216 4.320 -0.003 0.000 0.218 19 A C 2.345 179.843 177.584 -0.143 0.000 1.175 19 A CA 1.256 53.221 52.037 -0.120 0.000 0.628 19 A CB -0.420 18.516 19.000 -0.106 0.000 0.814 19 A HN 0.107 nan 8.150 nan 0.000 0.444 20 V N 0.033 119.858 119.914 -0.149 0.000 2.343 20 V HA -0.317 3.802 4.120 -0.003 0.000 0.247 20 V C 2.641 178.603 176.094 -0.219 0.000 1.051 20 V CA 2.230 64.453 62.300 -0.130 0.000 1.036 20 V CB -0.924 30.883 31.823 -0.028 0.000 0.654 20 V HN 0.646 nan 8.190 nan 0.000 0.451 21 Q N -0.377 119.327 119.800 -0.159 0.000 2.050 21 Q HA -0.235 4.103 4.340 -0.003 0.000 0.202 21 Q C 2.044 177.698 176.000 -0.575 0.000 0.980 21 Q CA 1.782 57.349 55.803 -0.392 0.000 0.840 21 Q CB -0.295 28.440 28.738 -0.005 0.000 0.898 21 Q HN 0.611 nan 8.270 nan 0.000 0.424 22 D N 0.502 120.724 120.400 -0.297 0.000 2.219 22 D HA -0.124 4.514 4.640 -0.003 0.000 0.205 22 D C 1.489 177.625 176.300 -0.273 0.000 0.970 22 D CA 1.023 54.875 54.000 -0.246 0.000 0.851 22 D CB 0.030 40.749 40.800 -0.136 0.000 0.943 22 D HN 0.366 nan 8.370 nan 0.000 0.488 23 E N 0.039 120.074 120.200 -0.275 0.000 2.076 23 E HA 0.034 4.382 4.350 -0.003 0.000 0.190 23 E C 2.219 178.647 176.600 -0.286 0.000 0.979 23 E CA 0.255 56.520 56.400 -0.225 0.000 0.807 23 E CB 0.083 29.685 29.700 -0.164 0.000 0.761 23 E HN 0.206 nan 8.360 nan 0.000 0.454 24 L N 0.748 121.703 121.223 -0.446 0.000 2.313 24 L HA -0.016 4.323 4.340 -0.003 0.000 0.214 24 L C 2.589 179.118 176.870 -0.570 0.000 1.119 24 L CA 0.421 54.984 54.840 -0.462 0.000 0.809 24 L CB -0.229 41.562 42.059 -0.447 0.000 0.933 24 L HN 0.068 nan 8.230 nan 0.000 0.449 25 R N 0.768 120.757 120.500 -0.851 0.000 2.152 25 R HA -0.134 4.205 4.340 -0.003 0.000 0.232 25 R C 2.032 178.230 176.300 -0.170 0.000 1.117 25 R CA 1.273 57.065 56.100 -0.513 0.000 0.981 25 R CB -0.279 29.770 30.300 -0.419 0.000 0.870 25 R HN 0.385 nan 8.270 nan 0.000 0.451 26 G N -0.034 108.663 108.800 -0.172 0.000 2.625 26 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.214 26 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.214 26 G C 1.260 176.138 174.900 -0.037 0.000 1.132 26 G CA -0.034 45.018 45.100 -0.081 0.000 0.782 26 G HN 0.266 nan 8.290 nan 0.000 0.538 27 R N -0.291 120.184 120.500 -0.042 0.000 2.312 27 R HA 0.142 4.480 4.340 -0.003 0.000 0.205 27 R C 0.226 176.566 176.300 0.066 0.000 0.904 27 R CA -0.166 55.936 56.100 0.002 0.000 1.052 27 R CB 0.387 30.668 30.300 -0.032 0.000 1.014 27 R HN 0.212 nan 8.270 nan 0.000 0.503 28 V N 2.742 122.704 119.914 0.080 0.000 2.585 28 V HA 0.041 4.160 4.120 -0.003 0.000 0.296 28 V C 0.593 176.840 176.094 0.254 0.000 1.035 28 V CA 0.445 62.869 62.300 0.206 0.000 1.084 28 V CB 0.872 32.808 31.823 0.189 0.000 0.953 28 V HN 0.100 nan 8.190 nan 0.000 0.483 29 I N 5.847 126.633 120.570 0.359 0.000 2.339 29 I HA 0.295 4.463 4.170 -0.003 0.000 0.290 29 I C 0.529 176.666 176.117 0.034 0.000 0.994 29 I CA -0.186 61.167 61.300 0.090 0.000 1.191 29 I CB 1.533 39.488 38.000 -0.075 0.000 1.343 29 I HN 0.544 nan 8.210 nan 0.000 0.458 30 L N 4.051 125.290 121.223 0.026 0.000 2.672 30 L HA 0.196 4.535 4.340 -0.003 0.000 0.236 30 L C 0.632 177.498 176.870 -0.006 0.000 1.092 30 L CA 0.255 55.105 54.840 0.016 0.000 0.887 30 L CB 0.140 42.219 42.059 0.035 0.000 1.168 30 L HN 0.538 nan 8.230 nan 0.000 0.502 31 D N 0.455 120.846 120.400 -0.016 0.000 2.342 31 D HA 0.020 4.659 4.640 -0.003 0.000 0.221 31 D C 0.393 176.666 176.300 -0.046 0.000 1.101 31 D CA 0.273 54.260 54.000 -0.021 0.000 0.837 31 D CB 0.419 41.213 40.800 -0.010 0.000 0.938 31 D HN 0.228 nan 8.370 nan 0.000 0.508 32 E N 1.095 121.249 120.200 -0.075 0.000 2.115 32 E HA 0.142 4.491 4.350 -0.003 0.000 0.282 32 E C -1.800 174.708 176.600 -0.153 0.000 0.987 32 E CA -2.079 54.255 56.400 -0.110 0.000 0.797 32 E CB 1.800 31.418 29.700 -0.136 0.000 1.086 32 E HN -0.168 nan 8.360 nan 0.000 0.397 33 P HA -0.080 nan 4.420 nan 0.000 0.215 33 P C 0.059 176.987 177.300 -0.620 0.000 1.157 33 P CA 1.455 64.315 63.100 -0.399 0.000 0.874 33 P CB 0.079 31.544 31.700 -0.392 0.000 0.790 34 G N -1.937 106.607 108.800 -0.426 0.000 2.592 34 G HA2 -0.035 3.924 3.960 -0.003 0.000 0.684 34 G HA3 -0.035 3.924 3.960 -0.003 0.000 0.684 34 G C -2.967 171.833 174.900 -0.166 0.000 1.291 34 G CA -0.607 44.332 45.100 -0.268 0.000 0.891 34 G HN 0.053 nan 8.290 nan 0.000 0.544 35 P HA 0.384 nan 4.420 nan 0.000 0.274 35 P C -2.484 175.032 177.300 0.360 0.000 1.231 35 P CA -0.999 62.183 63.100 0.138 0.000 0.790 35 P CB 0.938 32.699 31.700 0.102 0.000 0.951 36 P HA 0.290 nan 4.420 nan 0.000 0.276 36 P C -2.444 174.835 177.300 -0.036 0.000 1.244 36 P CA -1.942 61.235 63.100 0.129 0.000 0.801 36 P CB -0.354 31.384 31.700 0.063 0.000 1.006 37 P HA 0.107 nan 4.420 nan 0.000 0.276 37 P C 0.672 177.894 177.300 -0.130 0.000 1.252 37 P CA 0.303 63.134 63.100 -0.448 0.000 0.802 37 P CB 0.184 31.547 31.700 -0.561 0.000 1.035 38 G N -1.375 107.393 108.800 -0.055 0.000 2.162 38 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.260 38 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.260 38 G C 0.201 175.104 174.900 0.005 0.000 0.976 38 G CA 0.600 45.688 45.100 -0.020 0.000 0.655 38 G HN 0.920 nan 8.290 nan 0.000 0.533 39 T N -1.568 113.004 114.554 0.030 0.000 2.894 39 T HA 0.753 5.102 4.350 -0.003 0.000 0.309 39 T C 0.864 175.594 174.700 0.051 0.000 1.208 39 T CA 1.584 63.704 62.100 0.033 0.000 1.016 39 T CB 1.143 70.027 68.868 0.027 0.000 1.192 39 T HN 2.220 nan 8.240 nan 0.000 0.491 40 G N 3.198 112.018 108.800 0.034 0.000 2.562 40 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.250 40 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.250 40 G C -0.886 174.033 174.900 0.030 0.000 1.269 40 G CA 0.028 45.146 45.100 0.031 0.000 0.919 40 G HN 0.883 nan 8.290 nan 0.000 0.574 41 R N -1.512 119.003 120.500 0.024 0.000 2.732 41 R HA 0.785 5.123 4.340 -0.003 0.000 0.278 41 R C -0.474 175.833 176.300 0.013 0.000 0.976 41 R CA -0.218 55.891 56.100 0.016 0.000 0.963 41 R CB 2.005 32.307 30.300 0.003 0.000 1.150 41 R HN 1.166 nan 8.270 nan 0.000 0.478 42 V N 1.284 121.204 119.914 0.010 0.000 2.686 42 V HA 0.649 4.767 4.120 -0.003 0.000 0.306 42 V C -1.338 174.748 176.094 -0.013 0.000 1.065 42 V CA -0.175 62.122 62.300 -0.005 0.000 0.894 42 V CB 2.485 34.328 31.823 0.034 0.000 1.004 42 V HN 0.795 nan 8.190 nan 0.000 0.424 43 T N 5.300 119.835 114.554 -0.031 0.000 2.824 43 T HA 0.694 5.043 4.350 -0.003 0.000 0.282 43 T C 0.036 174.714 174.700 -0.036 0.000 0.993 43 T CA -0.060 62.022 62.100 -0.030 0.000 0.967 43 T CB 1.534 70.382 68.868 -0.033 0.000 0.960 43 T HN 1.082 nan 8.240 nan 0.000 0.441 44 G N 1.280 110.061 108.800 -0.032 0.000 2.367 44 G HA2 0.645 4.603 3.960 -0.003 0.000 0.314 44 G HA3 0.645 4.603 3.960 -0.003 0.000 0.314 44 G C -0.502 174.373 174.900 -0.043 0.000 1.130 44 G CA -0.686 44.392 45.100 -0.037 0.000 0.864 44 G HN 0.837 nan 8.290 nan 0.000 0.486 45 V N -0.531 119.354 119.914 -0.049 0.000 2.789 45 V HA 0.879 4.998 4.120 -0.003 0.000 0.311 45 V C -1.206 174.857 176.094 -0.053 0.000 1.073 45 V CA -1.058 61.210 62.300 -0.054 0.000 0.921 45 V CB 1.976 33.762 31.823 -0.062 0.000 1.009 45 V HN 0.721 nan 8.190 nan 0.000 0.426 46 D N 1.268 121.636 120.400 -0.055 0.000 2.622 46 D HA 0.738 5.377 4.640 -0.003 0.000 0.255 46 D C -1.155 175.107 176.300 -0.064 0.000 1.246 46 D CA 0.105 54.077 54.000 -0.047 0.000 0.795 46 D CB 2.517 43.295 40.800 -0.037 0.000 1.369 46 D HN 1.163 nan 8.370 nan 0.000 0.425 47 V N -1.386 118.492 119.914 -0.061 0.000 3.102 47 V HA 1.051 5.170 4.120 -0.003 0.000 0.312 47 V C -1.175 174.858 176.094 -0.100 0.000 1.135 47 V CA -0.766 61.457 62.300 -0.128 0.000 1.022 47 V CB 1.449 33.137 31.823 -0.226 0.000 1.056 47 V HN 0.869 nan 8.190 nan 0.000 0.436 48 A N 1.812 124.532 122.820 -0.168 0.000 2.359 48 A HA 0.851 5.170 4.320 -0.003 0.000 0.303 48 A C -1.532 175.959 177.584 -0.155 0.000 1.066 48 A CA -0.502 51.492 52.037 -0.071 0.000 0.730 48 A CB 1.095 20.073 19.000 -0.036 0.000 1.211 48 A HN 0.902 nan 8.150 nan 0.000 0.439 49 Y N 0.861 121.177 120.300 0.026 0.000 2.323 49 Y HA 0.397 4.945 4.550 -0.003 0.000 0.331 49 Y C 0.499 176.413 175.900 0.023 0.000 1.092 49 Y CA 0.087 58.207 58.100 0.032 0.000 1.150 49 Y CB 1.462 39.956 38.460 0.055 0.000 1.200 49 Y HN 0.820 nan 8.280 nan 0.000 0.472 50 D N 1.174 121.667 120.400 0.154 0.000 2.302 50 D HA 0.097 4.736 4.640 -0.003 0.000 0.248 50 D C 0.030 176.390 176.300 0.101 0.000 1.094 50 D CA -0.112 53.945 54.000 0.094 0.000 0.897 50 D CB 0.945 41.778 40.800 0.054 0.000 1.200 50 D HN 0.501 nan 8.370 nan 0.000 0.429 51 D N 2.074 122.513 120.400 0.065 0.000 2.333 51 D HA -0.045 4.593 4.640 -0.003 0.000 0.208 51 D C 0.965 177.283 176.300 0.031 0.000 0.984 51 D CA 0.494 54.521 54.000 0.044 0.000 0.873 51 D CB 0.435 41.251 40.800 0.028 0.000 0.935 51 D HN 0.463 nan 8.370 nan 0.000 0.521 52 E N 0.527 120.746 120.200 0.031 0.000 2.251 52 E HA 0.059 4.408 4.350 -0.003 0.000 0.194 52 E C 0.950 177.565 176.600 0.025 0.000 0.964 52 E CA 0.375 56.788 56.400 0.022 0.000 0.868 52 E CB 0.913 30.623 29.700 0.017 0.000 0.828 52 E HN 0.403 nan 8.360 nan 0.000 0.481 53 R N 0.376 120.896 120.500 0.033 0.000 2.795 53 R HA 0.390 4.728 4.340 -0.003 0.000 0.275 53 R C -0.758 175.573 176.300 0.053 0.000 0.981 53 R CA -0.703 55.417 56.100 0.034 0.000 0.917 53 R CB 0.677 30.991 30.300 0.024 0.000 1.202 53 R HN -0.342 nan 8.270 nan 0.000 0.469 54 D N 1.516 121.948 120.400 0.053 0.000 2.848 54 D HA 0.184 4.822 4.640 -0.003 0.000 0.232 54 D C -0.820 175.526 176.300 0.077 0.000 1.107 54 D CA 0.098 54.145 54.000 0.077 0.000 1.020 54 D CB -0.077 40.762 40.800 0.065 0.000 1.148 54 D HN 0.286 nan 8.370 nan 0.000 0.453 55 V N 0.599 120.557 119.914 0.074 0.000 2.914 55 V HA 0.520 4.638 4.120 -0.003 0.000 0.314 55 V C -0.293 175.807 176.094 0.010 0.000 1.084 55 V CA -1.025 61.295 62.300 0.033 0.000 0.963 55 V CB 2.430 34.257 31.823 0.006 0.000 1.025 55 V HN -0.058 nan 8.190 nan 0.000 0.432 56 V N 4.170 124.033 119.914 -0.085 0.000 2.789 56 V HA 0.743 4.862 4.120 -0.003 0.000 0.311 56 V C -1.153 174.810 176.094 -0.219 0.000 1.073 56 V CA -0.313 61.821 62.300 -0.277 0.000 0.921 56 V CB 2.354 33.875 31.823 -0.504 0.000 1.009 56 V HN 0.636 nan 8.190 nan 0.000 0.426 57 V N 6.119 125.895 119.914 -0.230 0.000 2.448 57 V HA 0.871 4.989 4.120 -0.003 0.000 0.295 57 V C 0.347 176.342 176.094 -0.164 0.000 1.025 57 V CA -0.016 62.192 62.300 -0.154 0.000 0.859 57 V CB 1.464 33.225 31.823 -0.103 0.000 0.988 57 V HN 1.171 nan 8.190 nan 0.000 0.431 58 A N 3.937 126.677 122.820 -0.134 0.000 2.340 58 A HA 1.000 5.318 4.320 -0.003 0.000 0.331 58 A C -0.171 177.361 177.584 -0.087 0.000 1.140 58 A CA -0.289 51.677 52.037 -0.118 0.000 0.801 58 A CB 1.603 20.531 19.000 -0.120 0.000 1.234 58 A HN 1.370 nan 8.150 nan 0.000 0.469 59 A N 0.358 123.133 122.820 -0.075 0.000 2.414 59 A HA 0.859 5.177 4.320 -0.003 0.000 0.306 59 A C -0.369 177.183 177.584 -0.055 0.000 1.054 59 A CA 0.015 52.016 52.037 -0.059 0.000 0.724 59 A CB 1.493 20.462 19.000 -0.052 0.000 1.267 59 A HN 2.348 nan 8.150 nan 0.000 0.418 60 A N 1.270 124.062 122.820 -0.048 0.000 2.353 60 A HA 0.674 4.992 4.320 -0.003 0.000 0.299 60 A C -1.180 176.383 177.584 -0.035 0.000 1.089 60 A CA -0.427 51.584 52.037 -0.043 0.000 0.736 60 A CB 1.229 20.203 19.000 -0.044 0.000 1.195 60 A HN 1.276 nan 8.150 nan 0.000 0.447 61 V N 3.470 123.365 119.914 -0.032 0.000 2.407 61 V HA 0.366 4.484 4.120 -0.003 0.000 0.291 61 V C -0.259 175.823 176.094 -0.021 0.000 1.018 61 V CA -0.578 61.707 62.300 -0.026 0.000 0.842 61 V CB 1.542 33.350 31.823 -0.025 0.000 0.996 61 V HN 0.662 nan 8.190 nan 0.000 0.426 62 V N 6.789 126.692 119.914 -0.017 0.000 2.432 62 V HA 0.480 4.598 4.120 -0.003 0.000 0.275 62 V C 0.013 176.103 176.094 -0.006 0.000 1.043 62 V CA -0.308 61.985 62.300 -0.013 0.000 0.925 62 V CB 1.281 33.096 31.823 -0.012 0.000 0.985 62 V HN 0.620 nan 8.190 nan 0.000 0.466 63 L N 3.033 124.255 121.223 -0.000 0.000 2.330 63 L HA 0.567 4.906 4.340 -0.003 0.000 0.271 63 L C -0.286 176.591 176.870 0.012 0.000 1.013 63 L CA -0.802 54.042 54.840 0.007 0.000 0.816 63 L CB 1.987 44.053 42.059 0.013 0.000 1.287 63 L HN 0.577 nan 8.230 nan 0.000 0.435 64 D N 0.684 121.092 120.400 0.013 0.000 2.325 64 D HA 0.313 4.951 4.640 -0.003 0.000 0.251 64 D C 0.822 177.135 176.300 0.022 0.000 1.196 64 D CA 0.023 54.032 54.000 0.015 0.000 0.866 64 D CB 1.836 42.642 40.800 0.011 0.000 1.101 64 D HN 0.600 nan 8.370 nan 0.000 0.476 65 A N 4.017 126.856 122.820 0.032 0.000 1.978 65 A HA -0.078 4.240 4.320 -0.003 0.000 0.220 65 A C 2.134 179.735 177.584 0.027 0.000 1.170 65 A CA 1.761 53.825 52.037 0.044 0.000 0.636 65 A CB -0.767 18.276 19.000 0.072 0.000 0.810 65 A HN 0.692 nan 8.150 nan 0.000 0.448 66 A N -0.647 122.184 122.820 0.018 0.000 1.898 66 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 66 A C 2.360 179.947 177.584 0.006 0.000 1.181 66 A CA 2.397 54.439 52.037 0.008 0.000 0.620 66 A CB -0.892 18.111 19.000 0.005 0.000 0.819 66 A HN 0.776 nan 8.150 nan 0.000 0.442 67 T N -4.700 109.859 114.554 0.009 0.000 3.015 67 T HA 0.373 4.721 4.350 -0.003 0.000 0.250 67 T C 0.782 175.490 174.700 0.014 0.000 1.057 67 T CA 0.571 62.676 62.100 0.009 0.000 1.066 67 T CB -0.142 68.731 68.868 0.008 0.000 0.959 67 T HN 0.673 nan 8.240 nan 0.000 0.488 68 L N 0.209 121.443 121.223 0.018 0.000 4.800 68 L HA -0.128 4.210 4.340 -0.003 0.000 0.412 68 L C -0.945 175.938 176.870 0.021 0.000 1.063 68 L CA 0.360 55.215 54.840 0.024 0.000 1.114 68 L CB -1.948 40.130 42.059 0.032 0.000 2.089 68 L HN 0.375 nan 8.230 nan 0.000 0.686 69 D N 0.612 121.021 120.400 0.016 0.000 2.372 69 D HA 0.348 4.987 4.640 -0.003 0.000 0.243 69 D C 0.443 176.749 176.300 0.009 0.000 1.121 69 D CA -0.116 53.891 54.000 0.012 0.000 0.898 69 D CB 1.573 42.378 40.800 0.009 0.000 1.202 69 D HN -0.167 nan 8.370 nan 0.000 0.428 70 V N 2.235 122.153 119.914 0.006 0.000 2.555 70 V HA 0.031 4.149 4.120 -0.003 0.000 0.286 70 V C 1.483 177.577 176.094 -0.000 0.000 1.044 70 V CA -0.072 62.228 62.300 0.001 0.000 1.026 70 V CB 1.261 33.082 31.823 -0.002 0.000 0.981 70 V HN 0.502 nan 8.190 nan 0.000 0.480 71 V N 1.552 121.465 119.914 -0.002 0.000 3.612 71 V HA 0.819 4.937 4.120 -0.003 0.000 0.268 71 V C 0.473 176.564 176.094 -0.006 0.000 1.365 71 V CA 0.625 62.923 62.300 -0.002 0.000 1.044 71 V CB 0.105 31.928 31.823 -0.001 0.000 0.820 71 V HN 1.039 nan 8.190 nan 0.000 0.444 72 A N 0.818 123.633 122.820 -0.008 0.000 2.599 72 A HA 0.765 5.083 4.320 -0.003 0.000 0.294 72 A C -1.120 176.455 177.584 -0.015 0.000 1.055 72 A CA -0.061 51.969 52.037 -0.011 0.000 0.683 72 A CB 1.341 20.334 19.000 -0.011 0.000 1.278 72 A HN 0.724 nan 8.150 nan 0.000 0.412 73 E N 0.014 120.203 120.200 -0.017 0.000 2.407 73 E HA 0.792 5.140 4.350 -0.003 0.000 0.279 73 E C -0.787 175.798 176.600 -0.024 0.000 1.012 73 E CA -0.677 55.710 56.400 -0.022 0.000 0.800 73 E CB 1.956 31.643 29.700 -0.021 0.000 1.276 73 E HN 2.088 nan 8.360 nan 0.000 0.452 74 A N 0.831 123.634 122.820 -0.029 0.000 2.605 74 A HA 0.790 5.108 4.320 -0.003 0.000 0.294 74 A C -0.832 176.729 177.584 -0.039 0.000 1.062 74 A CA -0.202 51.816 52.037 -0.032 0.000 0.682 74 A CB 1.835 20.816 19.000 -0.031 0.000 1.278 74 A HN 0.882 nan 8.150 nan 0.000 0.410 75 T N -1.465 113.064 114.554 -0.041 0.000 2.901 75 T HA 0.970 5.319 4.350 -0.003 0.000 0.293 75 T C -0.383 174.286 174.700 -0.052 0.000 1.084 75 T CA -0.196 61.875 62.100 -0.049 0.000 1.008 75 T CB 1.776 70.616 68.868 -0.046 0.000 1.170 75 T HN 2.403 nan 8.240 nan 0.000 0.509 76 A N 0.728 123.510 122.820 -0.063 0.000 2.549 76 A HA 0.741 5.059 4.320 -0.003 0.000 0.297 76 A C -1.232 176.307 177.584 -0.075 0.000 1.061 76 A CA -0.795 51.203 52.037 -0.066 0.000 0.690 76 A CB 1.821 20.777 19.000 -0.072 0.000 1.287 76 A HN 0.949 nan 8.150 nan 0.000 0.402 77 V N 1.140 121.013 119.914 -0.068 0.000 2.459 77 V HA 0.817 4.936 4.120 -0.003 0.000 0.295 77 V C 0.670 176.721 176.094 -0.072 0.000 1.029 77 V CA 0.335 62.594 62.300 -0.069 0.000 0.874 77 V CB 1.545 33.338 31.823 -0.051 0.000 0.985 77 V HN 1.419 nan 8.190 nan 0.000 0.438 78 G N 2.850 111.601 108.800 -0.081 0.000 2.672 78 G HA2 0.641 4.599 3.960 -0.003 0.000 0.292 78 G HA3 0.641 4.599 3.960 -0.003 0.000 0.292 78 G C -1.261 173.606 174.900 -0.055 0.000 1.375 78 G CA -0.644 44.408 45.100 -0.079 0.000 0.890 78 G HN 0.601 nan 8.290 nan 0.000 0.476 79 E N -0.067 120.105 120.200 -0.046 0.000 2.289 79 E HA 0.301 4.650 4.350 -0.003 0.000 0.278 79 E C -0.007 176.599 176.600 0.009 0.000 1.032 79 E CA -0.430 55.963 56.400 -0.012 0.000 0.854 79 E CB 2.049 31.742 29.700 -0.012 0.000 1.046 79 E HN 0.172 nan 8.360 nan 0.000 0.409 80 V N 3.508 123.465 119.914 0.071 0.000 2.509 80 V HA -0.113 4.005 4.120 -0.003 0.000 0.297 80 V C 1.198 177.378 176.094 0.143 0.000 1.014 80 V CA 0.836 63.227 62.300 0.152 0.000 1.127 80 V CB 0.689 32.650 31.823 0.230 0.000 0.925 80 V HN 0.807 nan 8.190 nan 0.000 0.480 81 S N 4.125 119.924 115.700 0.166 0.000 2.634 81 S HA 0.333 4.802 4.470 -0.003 0.000 0.221 81 S C -0.272 174.653 174.600 0.543 0.000 0.952 81 S CA -0.212 58.107 58.200 0.198 0.000 0.930 81 S CB -0.160 62.954 63.200 -0.143 0.000 0.780 81 S HN 0.552 nan 8.310 nan 0.000 0.498 82 F N 1.685 121.804 119.950 0.281 0.000 2.688 82 F HA 0.486 5.012 4.527 -0.003 0.000 0.308 82 F C -2.762 173.151 175.800 0.189 0.000 1.117 82 F CA -1.585 56.580 58.000 0.274 0.000 0.976 82 F CB 1.330 40.553 39.000 0.372 0.000 1.291 82 F HN -0.164 nan 8.300 nan 0.000 0.439 83 P HA 0.044 nan 4.420 nan 0.000 0.273 83 P C -1.301 176.064 177.300 0.109 0.000 1.250 83 P CA -0.048 62.988 63.100 -0.107 0.000 0.793 83 P CB 0.586 32.125 31.700 -0.268 0.000 1.011 84 Y N 1.010 121.327 120.300 0.029 0.000 2.531 84 Y HA 0.323 4.871 4.550 -0.003 0.000 0.347 84 Y C -0.650 175.303 175.900 0.089 0.000 1.024 84 Y CA 0.256 58.394 58.100 0.064 0.000 1.306 84 Y CB 0.020 38.479 38.460 -0.001 0.000 1.149 84 Y HN -0.018 nan 8.280 nan 0.000 0.527 85 V N 9.169 128.995 119.914 -0.146 0.000 2.532 85 V HA 0.281 4.400 4.120 -0.003 0.000 0.294 85 V C -2.375 173.634 176.094 -0.142 0.000 1.036 85 V CA -2.065 60.219 62.300 -0.027 0.000 0.876 85 V CB 1.687 33.608 31.823 0.163 0.000 1.012 85 V HN 0.690 nan 8.190 nan 0.000 0.432 86 P HA 0.243 nan 4.420 nan 0.000 0.262 86 P C 1.073 178.370 177.300 -0.005 0.000 1.182 86 P CA 1.735 64.785 63.100 -0.083 0.000 0.761 86 P CB 0.688 32.414 31.700 0.043 0.000 0.795 87 G N 2.449 111.249 108.800 0.000 0.000 2.234 87 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.235 87 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.235 87 G C 0.368 175.425 174.900 0.261 0.000 0.997 87 G CA -0.008 45.124 45.100 0.053 0.000 0.623 87 G HN 0.502 nan 8.290 nan 0.000 0.514 88 L N 0.890 122.222 121.223 0.182 0.000 3.267 88 L HA 0.438 4.776 4.340 -0.003 0.000 0.289 88 L C 2.082 179.104 176.870 0.254 0.000 1.260 88 L CA -0.323 54.677 54.840 0.266 0.000 1.034 88 L CB 0.207 42.324 42.059 0.097 0.000 1.413 88 L HN 0.130 nan 8.230 nan 0.000 0.594 89 L N 0.447 121.744 121.223 0.123 0.000 2.191 89 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 89 L C 2.757 179.704 176.870 0.129 0.000 1.103 89 L CA 1.368 56.245 54.840 0.062 0.000 0.769 89 L CB -0.466 41.568 42.059 -0.042 0.000 0.908 89 L HN 0.448 nan 8.230 nan 0.000 0.438 90 A N -0.147 122.717 122.820 0.072 0.000 2.019 90 A HA -0.166 4.152 4.320 -0.003 0.000 0.219 90 A C 1.891 179.417 177.584 -0.096 0.000 1.164 90 A CA 1.145 53.135 52.037 -0.079 0.000 0.644 90 A CB -0.716 18.135 19.000 -0.248 0.000 0.805 90 A HN 0.347 nan 8.150 nan 0.000 0.449 91 F N 0.002 119.989 119.950 0.062 0.000 2.546 91 F HA -0.061 4.464 4.527 -0.002 0.000 0.298 91 F C 2.377 178.436 175.800 0.432 0.000 1.120 91 F CA 1.052 59.169 58.000 0.196 0.000 1.456 91 F CB -0.085 38.700 39.000 -0.359 0.000 1.088 91 F HN 0.175 nan 8.300 nan 0.000 0.572 92 R N 0.289 121.058 120.500 0.448 0.000 2.161 92 R HA -0.037 4.302 4.340 -0.003 0.000 0.213 92 R C 1.564 178.024 176.300 0.265 0.000 1.055 92 R CA 1.412 57.767 56.100 0.424 0.000 0.996 92 R CB -0.192 30.371 30.300 0.439 0.000 0.901 92 R HN 0.450 nan 8.270 nan 0.000 0.456 93 E N -0.159 120.139 120.200 0.162 0.000 2.541 93 E HA 0.099 4.448 4.350 -0.003 0.000 0.219 93 E C 1.600 178.143 176.600 -0.095 0.000 0.922 93 E CA -0.118 56.287 56.400 0.008 0.000 1.095 93 E CB -0.044 29.663 29.700 0.012 0.000 1.112 93 E HN 0.103 nan 8.360 nan 0.000 0.516 94 I N 2.231 122.731 120.570 -0.116 0.000 2.151 94 I HA -0.206 3.962 4.170 -0.003 0.000 0.243 94 I C -0.605 175.388 176.117 -0.206 0.000 1.080 94 I CA 1.573 62.758 61.300 -0.192 0.000 1.339 94 I CB -0.926 36.916 38.000 -0.262 0.000 1.039 94 I HN 0.127 nan 8.210 nan 0.000 0.409 95 P HA -0.140 nan 4.420 nan 0.000 0.215 95 P C 1.583 178.755 177.300 -0.213 0.000 1.153 95 P CA 1.620 64.515 63.100 -0.342 0.000 0.853 95 P CB -0.094 31.281 31.700 -0.542 0.000 0.788 96 T N -1.268 113.173 114.554 -0.188 0.000 2.904 96 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 96 T C 1.812 176.435 174.700 -0.128 0.000 1.059 96 T CA 0.874 62.886 62.100 -0.147 0.000 1.137 96 T CB -0.853 67.927 68.868 -0.148 0.000 0.879 96 T HN -0.106 nan 8.240 nan 0.000 0.467 97 V N 1.638 121.474 119.914 -0.131 0.000 2.358 97 V HA -0.078 4.040 4.120 -0.003 0.000 0.246 97 V C 2.456 178.492 176.094 -0.097 0.000 1.047 97 V CA 1.351 63.584 62.300 -0.112 0.000 1.035 97 V CB -0.649 31.104 31.823 -0.117 0.000 0.658 97 V HN 0.436 nan 8.190 nan 0.000 0.452 98 L N 0.115 121.276 121.223 -0.103 0.000 2.083 98 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 98 L C 2.702 179.529 176.870 -0.071 0.000 1.083 98 L CA 1.536 56.328 54.840 -0.080 0.000 0.752 98 L CB -0.757 41.256 42.059 -0.077 0.000 0.899 98 L HN 0.371 nan 8.230 nan 0.000 0.433 99 A N -0.058 122.712 122.820 -0.083 0.000 1.898 99 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 99 A C 2.534 180.081 177.584 -0.061 0.000 1.181 99 A CA 1.594 53.589 52.037 -0.071 0.000 0.620 99 A CB -0.610 18.341 19.000 -0.081 0.000 0.819 99 A HN 0.390 nan 8.150 nan 0.000 0.442 100 A N -0.242 122.538 122.820 -0.067 0.000 1.898 100 A HA -0.008 4.310 4.320 -0.003 0.000 0.216 100 A C 2.160 179.714 177.584 -0.050 0.000 1.181 100 A CA 1.438 53.440 52.037 -0.059 0.000 0.620 100 A CB -0.584 18.377 19.000 -0.066 0.000 0.819 100 A HN 0.460 nan 8.150 nan 0.000 0.442 101 L N -0.454 120.738 121.223 -0.051 0.000 2.046 101 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 101 L C 1.921 178.771 176.870 -0.034 0.000 1.077 101 L CA 1.382 56.197 54.840 -0.042 0.000 0.747 101 L CB -0.604 41.430 42.059 -0.042 0.000 0.896 101 L HN 0.284 nan 8.230 nan 0.000 0.432 102 D N 0.169 120.548 120.400 -0.036 0.000 2.218 102 D HA -0.125 4.514 4.640 -0.003 0.000 0.204 102 D C 2.076 178.359 176.300 -0.027 0.000 0.976 102 D CA 1.303 55.286 54.000 -0.029 0.000 0.853 102 D CB 0.076 40.858 40.800 -0.030 0.000 0.939 102 D HN 0.322 nan 8.370 nan 0.000 0.481 103 A N 0.134 122.936 122.820 -0.031 0.000 2.167 103 A HA 0.072 4.390 4.320 -0.003 0.000 0.214 103 A C 1.174 178.743 177.584 -0.024 0.000 1.151 103 A CA -0.011 52.009 52.037 -0.028 0.000 0.735 103 A CB -0.247 18.734 19.000 -0.032 0.000 0.802 103 A HN 0.146 nan 8.150 nan 0.000 0.467 104 L N 0.420 121.628 121.223 -0.024 0.000 2.452 104 L HA 0.143 4.481 4.340 -0.003 0.000 0.267 104 L C -0.917 175.943 176.870 -0.017 0.000 1.188 104 L CA -1.211 53.616 54.840 -0.021 0.000 0.821 104 L CB 0.537 42.583 42.059 -0.022 0.000 1.102 104 L HN 0.164 nan 8.230 nan 0.000 0.470 105 P HA 0.057 nan 4.420 nan 0.000 0.255 105 P C -0.359 176.935 177.300 -0.010 0.000 1.248 105 P CA 0.114 63.207 63.100 -0.012 0.000 0.807 105 P CB 0.126 31.819 31.700 -0.011 0.000 1.150 106 C N -3.064 116.229 119.300 -0.011 0.000 3.291 106 C HA 0.766 5.224 4.460 -0.003 0.000 0.316 106 C C -3.066 171.917 174.990 -0.011 0.000 1.391 106 C CA -2.625 56.387 59.018 -0.009 0.000 1.394 106 C CB 0.942 28.677 27.740 -0.008 0.000 1.744 106 C HN -0.109 nan 8.230 nan 0.000 0.461 107 P HA 0.310 nan 4.420 nan 0.000 0.272 107 P C -1.790 175.502 177.300 -0.013 0.000 1.223 107 P CA -0.811 62.283 63.100 -0.011 0.000 0.784 107 P CB 0.501 32.196 31.700 -0.008 0.000 0.923 108 P HA -0.024 nan 4.420 nan 0.000 0.231 108 P C 0.875 178.160 177.300 -0.025 0.000 1.168 108 P CA 1.192 64.278 63.100 -0.023 0.000 0.779 108 P CB 0.044 31.727 31.700 -0.028 0.000 0.844 109 G N 0.940 109.726 108.800 -0.024 0.000 2.609 109 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.288 109 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.288 109 G C -0.595 174.274 174.900 -0.052 0.000 1.211 109 G CA 0.079 45.162 45.100 -0.027 0.000 0.963 109 G HN 0.491 nan 8.290 nan 0.000 0.541 110 L N 1.468 122.642 121.223 -0.082 0.000 2.282 110 L HA 0.737 5.076 4.340 -0.003 0.000 0.288 110 L C -0.455 176.348 176.870 -0.112 0.000 1.033 110 L CA -0.509 54.247 54.840 -0.140 0.000 0.807 110 L CB 0.858 42.737 42.059 -0.300 0.000 1.209 110 L HN 0.476 nan 8.230 nan 0.000 0.423 111 I N 5.630 126.146 120.570 -0.090 0.000 2.331 111 I HA 0.277 4.446 4.170 -0.003 0.000 0.292 111 I C 0.094 176.165 176.117 -0.077 0.000 0.998 111 I CA -0.264 60.993 61.300 -0.071 0.000 1.267 111 I CB 1.619 39.586 38.000 -0.055 0.000 1.386 111 I HN 0.219 nan 8.210 nan 0.000 0.476 112 V N 5.846 125.719 119.914 -0.067 0.000 2.334 112 V HA 0.314 4.433 4.120 -0.003 0.000 0.281 112 V C -0.264 175.795 176.094 -0.058 0.000 1.016 112 V CA -0.575 61.689 62.300 -0.061 0.000 0.832 112 V CB 1.036 32.831 31.823 -0.047 0.000 0.999 112 V HN 0.813 nan 8.190 nan 0.000 0.439 113 C N 3.303 122.564 119.300 -0.065 0.000 2.401 113 C HA 0.357 4.815 4.460 -0.003 0.000 0.365 113 C C 0.690 175.631 174.990 -0.082 0.000 1.250 113 C CA -0.556 58.420 59.018 -0.070 0.000 2.131 113 C CB 0.904 28.599 27.740 -0.075 0.000 2.445 113 C HN 0.887 nan 8.230 nan 0.000 0.550 114 D N 0.894 121.250 120.400 -0.074 0.000 2.483 114 D HA 0.495 5.133 4.640 -0.003 0.000 0.220 114 D C 0.489 176.717 176.300 -0.120 0.000 1.173 114 D CA 0.924 54.873 54.000 -0.085 0.000 0.964 114 D CB -0.350 40.420 40.800 -0.049 0.000 1.046 114 D HN 0.892 nan 8.370 nan 0.000 0.517 115 G N 1.623 110.286 108.800 -0.228 0.000 2.512 115 G HA2 0.191 4.149 3.960 -0.003 0.000 0.181 115 G HA3 0.191 4.149 3.960 -0.003 0.000 0.181 115 G C -1.692 172.880 174.900 -0.547 0.000 1.173 115 G CA -0.775 44.107 45.100 -0.364 0.000 0.988 115 G HN 0.194 nan 8.290 nan 0.000 0.485 116 Y N -0.347 119.956 120.300 0.006 0.000 2.570 116 Y HA 0.731 5.279 4.550 -0.003 0.000 0.345 116 Y C 1.013 176.898 175.900 -0.025 0.000 1.014 116 Y CA -0.030 58.083 58.100 0.021 0.000 1.063 116 Y CB 1.950 40.457 38.460 0.078 0.000 1.272 116 Y HN 0.849 nan 8.280 nan 0.000 0.477 117 G N 0.105 108.989 108.800 0.140 0.000 2.727 117 G HA2 0.189 4.148 3.960 -0.003 0.000 0.212 117 G HA3 0.189 4.148 3.960 -0.003 0.000 0.212 117 G C 0.944 175.875 174.900 0.052 0.000 2.076 117 G CA 0.266 45.382 45.100 0.027 0.000 0.744 117 G HN 0.696 nan 8.290 nan 0.000 0.775 118 V N -0.684 119.264 119.914 0.058 0.000 2.913 118 V HA 0.354 4.472 4.120 -0.003 0.000 0.260 118 V C 1.761 177.901 176.094 0.076 0.000 1.098 118 V CA 1.096 63.442 62.300 0.076 0.000 1.121 118 V CB -1.051 30.806 31.823 0.056 0.000 0.714 118 V HN 0.577 nan 8.190 nan 0.000 0.487 119 A N 1.833 124.676 122.820 0.038 0.000 2.981 119 A HA 0.412 4.730 4.320 -0.003 0.000 0.280 119 A C 0.213 177.915 177.584 0.197 0.000 1.743 119 A CA 0.040 51.974 52.037 -0.172 0.000 1.430 119 A CB -1.123 17.727 19.000 -0.250 0.000 1.085 119 A HN 0.820 nan 8.150 nan 0.000 0.597 120 H N 2.734 121.915 119.070 0.185 0.000 3.079 120 H HA 0.256 4.811 4.556 -0.003 0.000 0.356 120 H C -2.462 173.020 175.328 0.257 0.000 1.221 120 H CA -1.057 55.130 56.048 0.233 0.000 1.185 120 H CB 2.371 32.204 29.762 0.119 0.000 1.882 120 H HN 0.237 nan 8.280 nan 0.000 0.543 121 P HA -0.141 nan 4.420 nan 0.000 0.217 121 P C 0.677 178.029 177.300 0.086 0.000 1.148 121 P CA 1.302 64.359 63.100 -0.072 0.000 0.834 121 P CB 0.339 31.920 31.700 -0.198 0.000 0.783 122 R N -1.141 119.545 120.500 0.309 0.000 2.546 122 R HA 0.202 4.541 4.340 -0.003 0.000 0.320 122 R C 0.115 176.645 176.300 0.383 0.000 1.021 122 R CA -0.479 55.832 56.100 0.352 0.000 1.088 122 R CB 0.300 30.805 30.300 0.341 0.000 1.278 122 R HN -0.104 nan 8.270 nan 0.000 0.557 123 R N -0.258 120.494 120.500 0.421 0.000 3.627 123 R HA -0.225 4.113 4.340 -0.003 0.000 0.281 123 R C -0.678 175.786 176.300 0.273 0.000 1.140 123 R CA 0.979 57.245 56.100 0.278 0.000 0.761 123 R CB -2.337 28.067 30.300 0.173 0.000 1.181 123 R HN 0.335 nan 8.270 nan 0.000 0.472 124 F N -0.808 119.088 119.950 -0.090 0.000 2.664 124 F HA 0.401 4.926 4.527 -0.003 0.000 0.353 124 F C 0.973 176.363 175.800 -0.685 0.000 1.498 124 F CA -0.207 57.605 58.000 -0.314 0.000 1.109 124 F CB 0.620 39.471 39.000 -0.248 0.000 1.728 124 F HN 0.108 nan 8.300 nan 0.000 0.580 125 G N 0.706 109.150 108.800 -0.593 0.000 2.563 125 G HA2 0.179 4.137 3.960 -0.003 0.000 0.283 125 G HA3 0.179 4.137 3.960 -0.003 0.000 0.283 125 G C 0.824 175.503 174.900 -0.369 0.000 1.309 125 G CA -0.390 44.447 45.100 -0.439 0.000 1.022 125 G HN 0.487 nan 8.290 nan 0.000 0.501 126 L N 0.553 121.664 121.223 -0.186 0.000 2.010 126 L HA -0.207 4.132 4.340 -0.003 0.000 0.219 126 L C 3.009 179.753 176.870 -0.210 0.000 1.077 126 L CA 3.215 57.941 54.840 -0.190 0.000 0.773 126 L CB -0.788 41.215 42.059 -0.094 0.000 0.892 126 L HN 0.567 nan 8.230 nan 0.000 0.436 127 A N -1.816 120.915 122.820 -0.149 0.000 1.902 127 A HA -0.195 4.124 4.320 -0.003 0.000 0.217 127 A C 2.376 179.859 177.584 -0.170 0.000 1.181 127 A CA 2.114 54.076 52.037 -0.126 0.000 0.623 127 A CB -0.938 18.020 19.000 -0.069 0.000 0.818 127 A HN 0.577 nan 8.150 nan 0.000 0.443 128 S N -1.834 113.704 115.700 -0.270 0.000 2.387 128 S HA -0.113 4.355 4.470 -0.003 0.000 0.226 128 S C 1.824 176.072 174.600 -0.586 0.000 1.026 128 S CA 1.124 59.118 58.200 -0.343 0.000 0.972 128 S CB -0.501 62.494 63.200 -0.342 0.000 0.814 128 S HN 0.833 nan 8.310 nan 0.000 0.477 129 H N 0.297 118.730 119.070 -1.061 0.000 2.321 129 H HA -0.030 4.524 4.556 -0.003 0.000 0.300 129 H C 2.199 177.296 175.328 -0.384 0.000 1.087 129 H CA 1.278 56.746 56.048 -0.966 0.000 1.319 129 H CB -0.091 29.137 29.762 -0.891 0.000 1.379 129 H HN 0.207 nan 8.280 nan 0.000 0.501 130 L N 0.338 121.457 121.223 -0.174 0.000 2.093 130 L HA -0.007 4.332 4.340 -0.003 0.000 0.208 130 L C 2.511 179.335 176.870 -0.077 0.000 1.085 130 L CA 1.835 56.602 54.840 -0.123 0.000 0.755 130 L CB -0.870 41.110 42.059 -0.131 0.000 0.904 130 L HN 0.375 nan 8.230 nan 0.000 0.435 131 G N -1.037 107.707 108.800 -0.094 0.000 2.421 131 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.216 131 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.216 131 G C 1.516 176.307 174.900 -0.183 0.000 1.171 131 G CA 1.093 46.173 45.100 -0.033 0.000 0.775 131 G HN 0.311 nan 8.290 nan 0.000 0.543 132 V N 0.887 120.593 119.914 -0.346 0.000 2.427 132 V HA -0.079 4.039 4.120 -0.003 0.000 0.248 132 V C 2.880 178.930 176.094 -0.074 0.000 1.051 132 V CA 1.287 63.393 62.300 -0.323 0.000 1.048 132 V CB -0.316 31.427 31.823 -0.133 0.000 0.666 132 V HN 0.333 nan 8.190 nan 0.000 0.456 133 L N 0.401 121.628 121.223 0.006 0.000 2.109 133 L HA -0.109 4.230 4.340 -0.003 0.000 0.207 133 L C 2.638 179.524 176.870 0.027 0.000 1.086 133 L CA 1.965 56.834 54.840 0.048 0.000 0.760 133 L CB -0.832 41.279 42.059 0.086 0.000 0.910 133 L HN 0.575 nan 8.230 nan 0.000 0.437 134 T N -4.403 110.159 114.554 0.014 0.000 3.051 134 T HA 0.165 4.513 4.350 -0.003 0.000 0.255 134 T C 1.557 176.283 174.700 0.043 0.000 1.085 134 T CA 0.575 62.687 62.100 0.020 0.000 1.109 134 T CB 0.459 69.332 68.868 0.008 0.000 0.921 134 T HN 0.421 nan 8.240 nan 0.000 0.488 135 G N 1.319 110.162 108.800 0.073 0.000 2.162 135 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.260 135 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.260 135 G C -0.076 174.916 174.900 0.153 0.000 0.976 135 G CA 0.387 45.570 45.100 0.138 0.000 0.655 135 G HN 0.647 nan 8.290 nan 0.000 0.533 136 L N 0.239 121.539 121.223 0.128 0.000 2.352 136 L HA 0.534 4.872 4.340 -0.003 0.000 0.269 136 L C -2.078 174.836 176.870 0.073 0.000 1.034 136 L CA -2.598 52.282 54.840 0.067 0.000 0.806 136 L CB 1.348 43.421 42.059 0.022 0.000 1.244 136 L HN -0.187 nan 8.230 nan 0.000 0.447 137 P HA 0.108 nan 4.420 nan 0.000 0.271 137 P C -0.885 176.390 177.300 -0.042 0.000 1.220 137 P CA -0.036 63.026 63.100 -0.064 0.000 0.768 137 P CB 0.760 32.400 31.700 -0.101 0.000 0.848 138 T N 1.181 115.724 114.554 -0.019 0.000 2.900 138 T HA 0.829 5.178 4.350 -0.003 0.000 0.303 138 T C -0.503 174.178 174.700 -0.031 0.000 1.142 138 T CA -0.820 61.262 62.100 -0.030 0.000 1.007 138 T CB 0.949 69.811 68.868 -0.010 0.000 1.156 138 T HN 0.354 nan 8.240 nan 0.000 0.490 139 I N -1.629 118.913 120.570 -0.047 0.000 3.095 139 I HA 0.947 5.116 4.170 -0.003 0.000 0.310 139 I C -0.382 175.711 176.117 -0.040 0.000 1.196 139 I CA -1.437 59.844 61.300 -0.032 0.000 0.985 139 I CB 2.078 40.062 38.000 -0.027 0.000 1.250 139 I HN 0.970 nan 8.210 nan 0.000 0.446 140 G N 1.826 110.606 108.800 -0.032 0.000 2.495 140 G HA2 0.665 4.624 3.960 -0.003 0.000 0.318 140 G HA3 0.665 4.624 3.960 -0.003 0.000 0.318 140 G C -1.507 173.350 174.900 -0.071 0.000 1.257 140 G CA -0.728 44.334 45.100 -0.063 0.000 0.962 140 G HN 0.515 nan 8.290 nan 0.000 0.483 141 V N 0.972 120.823 119.914 -0.105 0.000 2.482 141 V HA 0.742 4.860 4.120 -0.003 0.000 0.295 141 V C 0.154 176.161 176.094 -0.145 0.000 1.026 141 V CA -0.705 61.540 62.300 -0.091 0.000 0.856 141 V CB 1.143 32.932 31.823 -0.058 0.000 1.001 141 V HN 1.172 nan 8.190 nan 0.000 0.424 142 A N 3.935 126.667 122.820 -0.146 0.000 2.356 142 A HA 0.735 5.053 4.320 -0.003 0.000 0.323 142 A C 0.591 178.240 177.584 0.109 0.000 1.119 142 A CA -0.672 51.262 52.037 -0.173 0.000 0.790 142 A CB 1.452 20.076 19.000 -0.625 0.000 1.273 142 A HN 0.828 nan 8.150 nan 0.000 0.452 143 K N 0.145 120.614 120.400 0.115 0.000 2.296 143 K HA -0.023 4.295 4.320 -0.003 0.000 0.200 143 K C 0.143 176.961 176.600 0.363 0.000 1.048 143 K CA 1.319 57.722 56.287 0.193 0.000 0.966 143 K CB -0.084 32.486 32.500 0.116 0.000 0.754 143 K HN 0.838 nan 8.250 nan 0.000 0.466 144 N N -0.995 117.905 118.700 0.335 0.000 2.321 144 N HA 0.172 4.910 4.740 -0.003 0.000 0.290 144 N C -2.622 172.803 175.510 -0.141 0.000 1.212 144 N CA -1.908 51.259 53.050 0.196 0.000 0.767 144 N CB 1.515 40.103 38.487 0.169 0.000 1.494 144 N HN -0.340 nan 8.380 nan 0.000 0.479 145 P HA 0.066 nan 4.420 nan 0.000 0.253 145 P C 0.159 177.464 177.300 0.009 0.000 1.260 145 P CA -0.083 62.601 63.100 -0.693 0.000 0.800 145 P CB -0.130 31.083 31.700 -0.811 0.000 1.162 146 F N -0.151 119.712 119.950 -0.144 0.000 2.184 146 F HA -0.396 4.130 4.527 -0.003 0.000 0.318 146 F C 1.194 176.768 175.800 -0.375 0.000 0.994 146 F CA 1.899 59.723 58.000 -0.294 0.000 0.913 146 F CB -1.338 37.287 39.000 -0.626 0.000 4.133 146 F HN -0.027 nan 8.300 nan 0.000 0.138 147 T N 2.013 115.845 114.554 -1.202 0.000 3.145 147 T HA 0.342 4.691 4.350 -0.003 0.000 0.255 147 T C -0.051 174.300 174.700 -0.582 0.000 1.039 147 T CA -0.101 61.441 62.100 -0.931 0.000 0.928 147 T CB -0.699 67.481 68.868 -1.147 0.000 1.029 147 T HN 0.275 nan 8.240 nan 0.000 0.554 148 F N 2.346 122.241 119.950 -0.092 0.000 2.380 148 F HA 0.494 5.020 4.527 -0.002 0.000 0.325 148 F C 1.175 177.014 175.800 0.065 0.000 1.136 148 F CA -1.000 57.004 58.000 0.006 0.000 1.171 148 F CB 0.884 39.922 39.000 0.062 0.000 1.230 148 F HN 0.069 nan 8.300 nan 0.000 0.554 149 S N 1.062 116.951 115.700 0.315 0.000 2.664 149 S HA 0.832 5.300 4.470 -0.003 0.000 0.304 149 S C -1.317 173.508 174.600 0.376 0.000 1.099 149 S CA -0.604 57.741 58.200 0.242 0.000 1.003 149 S CB 1.911 65.175 63.200 0.107 0.000 1.092 149 S HN 0.735 nan 8.310 nan 0.000 0.525 150 Y N -1.903 118.473 120.300 0.127 0.000 2.620 150 Y HA 0.614 5.162 4.550 -0.003 0.000 0.331 150 Y C -1.221 174.749 175.900 0.116 0.000 1.173 150 Y CA -1.134 57.052 58.100 0.143 0.000 1.076 150 Y CB 0.542 39.139 38.460 0.228 0.000 1.336 150 Y HN 0.539 nan 8.280 nan 0.000 0.459 151 E N 2.161 122.444 120.200 0.138 0.000 2.313 151 E HA 0.127 4.475 4.350 -0.003 0.000 0.272 151 E C -0.952 175.740 176.600 0.153 0.000 1.038 151 E CA -0.524 55.903 56.400 0.045 0.000 0.863 151 E CB 0.977 30.719 29.700 0.071 0.000 1.060 151 E HN 0.621 nan 8.360 nan 0.000 0.402 152 D N 4.110 124.552 120.400 0.071 0.000 2.472 152 D HA 0.051 4.689 4.640 -0.003 0.000 0.248 152 D C -1.725 174.669 176.300 0.156 0.000 1.174 152 D CA -0.508 53.590 54.000 0.163 0.000 0.883 152 D CB 0.340 41.192 40.800 0.086 0.000 1.149 152 D HN 0.170 nan 8.370 nan 0.000 0.488 153 P HA 0.132 nan 4.420 nan 0.000 0.275 153 P C 0.375 177.714 177.300 0.065 0.000 1.266 153 P CA -0.548 62.613 63.100 0.101 0.000 0.793 153 P CB 0.580 32.322 31.700 0.070 0.000 1.074 154 G N -0.609 108.216 108.800 0.041 0.000 2.647 154 G HA2 0.191 4.149 3.960 -0.003 0.000 0.234 154 G HA3 0.191 4.149 3.960 -0.003 0.000 0.234 154 G C 1.226 176.141 174.900 0.024 0.000 1.252 154 G CA 0.201 45.318 45.100 0.028 0.000 0.846 154 G HN 0.556 nan 8.290 nan 0.000 0.589 155 A N 2.451 125.283 122.820 0.020 0.000 1.930 155 A HA 0.147 4.465 4.320 -0.003 0.000 0.217 155 A C -0.902 176.686 177.584 0.006 0.000 1.175 155 A CA 0.843 52.890 52.037 0.017 0.000 0.627 155 A CB -0.895 18.114 19.000 0.016 0.000 0.815 155 A HN 0.557 nan 8.150 nan 0.000 0.443 156 P HA 0.150 nan 4.420 nan 0.000 0.271 156 P C -0.019 177.274 177.300 -0.012 0.000 1.218 156 P CA -0.392 62.705 63.100 -0.005 0.000 0.780 156 P CB 0.329 32.025 31.700 -0.006 0.000 0.901 157 R N 2.018 122.507 120.500 -0.017 0.000 2.585 157 R HA 0.245 4.583 4.340 -0.003 0.000 0.275 157 R C 1.077 177.361 176.300 -0.026 0.000 1.018 157 R CA 1.329 57.414 56.100 -0.025 0.000 1.072 157 R CB -0.826 29.457 30.300 -0.027 0.000 0.953 157 R HN 0.806 nan 8.270 nan 0.000 0.419 158 G N 2.001 110.781 108.800 -0.032 0.000 2.254 158 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.225 158 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.225 158 G C -0.171 174.712 174.900 -0.028 0.000 1.003 158 G CA 0.093 45.174 45.100 -0.033 0.000 0.622 158 G HN 0.667 nan 8.290 nan 0.000 0.507 159 S N 0.978 116.666 115.700 -0.021 0.000 2.572 159 S HA 0.637 5.105 4.470 -0.003 0.000 0.279 159 S C 0.522 175.112 174.600 -0.015 0.000 1.341 159 S CA 0.664 58.858 58.200 -0.011 0.000 1.043 159 S CB 1.523 64.723 63.200 0.000 0.000 0.887 159 S HN 1.720 nan 8.310 nan 0.000 0.516 160 A N 1.195 124.014 122.820 -0.002 0.000 2.532 160 A HA 0.957 5.276 4.320 -0.003 0.000 0.290 160 A C -0.963 176.641 177.584 0.034 0.000 1.143 160 A CA -0.544 51.492 52.037 -0.001 0.000 0.728 160 A CB 1.516 20.511 19.000 -0.008 0.000 1.317 160 A HN 1.238 nan 8.150 nan 0.000 0.414 161 A N 0.247 123.099 122.820 0.053 0.000 2.574 161 A HA 0.826 5.144 4.320 -0.003 0.000 0.297 161 A C -3.247 174.403 177.584 0.111 0.000 1.062 161 A CA -1.441 50.656 52.037 0.100 0.000 0.686 161 A CB 1.127 20.228 19.000 0.169 0.000 1.285 161 A HN 0.459 nan 8.150 nan 0.000 0.403 162 P HA 0.302 nan 4.420 nan 0.000 0.268 162 P C -0.780 176.618 177.300 0.163 0.000 1.204 162 P CA 0.034 63.198 63.100 0.107 0.000 0.768 162 P CB 0.433 32.185 31.700 0.088 0.000 0.842 163 L N 5.279 126.580 121.223 0.131 0.000 2.272 163 L HA 0.388 4.727 4.340 -0.003 0.000 0.289 163 L C -1.096 175.826 176.870 0.087 0.000 1.032 163 L CA -0.057 54.883 54.840 0.166 0.000 0.810 163 L CB 0.122 42.257 42.059 0.126 0.000 1.205 163 L HN 0.213 nan 8.230 nan 0.000 0.422 164 L N 4.995 126.312 121.223 0.156 0.000 2.334 164 L HA 0.782 5.121 4.340 -0.003 0.000 0.276 164 L C -0.036 176.960 176.870 0.209 0.000 1.014 164 L CA -0.878 54.036 54.840 0.123 0.000 0.815 164 L CB 1.803 43.936 42.059 0.124 0.000 1.268 164 L HN 0.714 nan 8.230 nan 0.000 0.428 165 A N 2.097 125.018 122.820 0.168 0.000 2.511 165 A HA 0.683 5.002 4.320 -0.003 0.000 0.340 165 A C 0.674 178.354 177.584 0.161 0.000 1.396 165 A CA 0.259 52.478 52.037 0.303 0.000 0.887 165 A CB 0.205 19.370 19.000 0.274 0.000 1.145 165 A HN 1.053 nan 8.150 nan 0.000 0.497 166 G N 1.699 110.578 108.800 0.132 0.000 3.031 166 G HA2 0.016 3.974 3.960 -0.003 0.000 0.289 166 G HA3 0.016 3.974 3.960 -0.003 0.000 0.289 166 G C 1.096 176.037 174.900 0.069 0.000 1.393 166 G CA 0.762 45.908 45.100 0.076 0.000 1.010 166 G HN 2.064 nan 8.290 nan 0.000 0.579 167 A N -0.135 122.720 122.820 0.059 0.000 2.508 167 A HA 0.538 4.857 4.320 -0.003 0.000 0.250 167 A C 0.143 177.757 177.584 0.049 0.000 1.208 167 A CA 0.984 53.051 52.037 0.050 0.000 0.960 167 A CB 0.458 19.481 19.000 0.038 0.000 1.099 167 A HN 0.463 nan 8.150 nan 0.000 0.542 168 D N 1.120 121.552 120.400 0.053 0.000 2.198 168 D HA 0.234 4.873 4.640 -0.003 0.000 0.245 168 D C -0.312 176.007 176.300 0.032 0.000 1.079 168 D CA -0.060 53.965 54.000 0.042 0.000 0.854 168 D CB 1.228 42.054 40.800 0.042 0.000 1.148 168 D HN 0.440 nan 8.370 nan 0.000 0.456 169 E N 1.204 121.419 120.200 0.025 0.000 2.324 169 E HA 0.154 4.502 4.350 -0.003 0.000 0.271 169 E C 0.535 177.124 176.600 -0.018 0.000 1.028 169 E CA -0.284 56.125 56.400 0.014 0.000 0.890 169 E CB 0.692 30.407 29.700 0.025 0.000 1.004 169 E HN 0.299 nan 8.360 nan 0.000 0.431 170 V N 1.122 120.991 119.914 -0.075 0.000 3.432 170 V HA 0.593 4.711 4.120 -0.003 0.000 0.298 170 V C 0.454 176.484 176.094 -0.106 0.000 1.464 170 V CA 0.385 62.610 62.300 -0.126 0.000 1.046 170 V CB 0.131 31.777 31.823 -0.295 0.000 0.887 170 V HN 0.697 nan 8.190 nan 0.000 0.441 171 G N 0.319 109.088 108.800 -0.052 0.000 2.336 171 G HA2 0.531 4.490 3.960 -0.003 0.000 0.286 171 G HA3 0.531 4.490 3.960 -0.003 0.000 0.286 171 G C -1.631 173.288 174.900 0.030 0.000 1.269 171 G CA -0.977 44.122 45.100 -0.002 0.000 0.873 171 G HN 0.261 nan 8.290 nan 0.000 0.494 172 R N -0.765 119.762 120.500 0.045 0.000 2.651 172 R HA 0.690 5.028 4.340 -0.003 0.000 0.278 172 R C -0.467 175.833 176.300 -0.001 0.000 1.010 172 R CA -0.462 55.661 56.100 0.038 0.000 0.896 172 R CB 2.369 32.678 30.300 0.014 0.000 1.211 172 R HN 0.947 nan 8.270 nan 0.000 0.456 173 A N 2.705 125.502 122.820 -0.038 0.000 2.320 173 A HA 0.469 4.787 4.320 -0.003 0.000 0.287 173 A C -0.949 176.500 177.584 -0.225 0.000 1.181 173 A CA -0.271 51.590 52.037 -0.293 0.000 0.831 173 A CB 0.328 19.117 19.000 -0.350 0.000 1.102 173 A HN 0.474 nan 8.150 nan 0.000 0.513 174 L N 2.453 123.491 121.223 -0.307 0.000 2.356 174 L HA 0.650 4.988 4.340 -0.003 0.000 0.277 174 L C 0.041 176.802 176.870 -0.181 0.000 0.996 174 L CA -0.633 54.099 54.840 -0.180 0.000 0.822 174 L CB 1.700 43.678 42.059 -0.135 0.000 1.256 174 L HN 0.689 nan 8.230 nan 0.000 0.413 175 R N 1.873 122.309 120.500 -0.107 0.000 2.272 175 R HA 0.272 4.611 4.340 -0.003 0.000 0.334 175 R C 0.862 177.122 176.300 -0.066 0.000 1.117 175 R CA 0.865 56.917 56.100 -0.079 0.000 0.966 175 R CB 0.230 30.506 30.300 -0.039 0.000 1.049 175 R HN 0.854 nan 8.270 nan 0.000 0.477 176 T N 0.302 114.814 114.554 -0.070 0.000 3.051 176 T HA 0.145 4.493 4.350 -0.003 0.000 0.255 176 T C 0.329 175.011 174.700 -0.031 0.000 1.085 176 T CA 0.244 62.315 62.100 -0.047 0.000 1.109 176 T CB 0.286 69.129 68.868 -0.042 0.000 0.921 176 T HN 0.317 nan 8.240 nan 0.000 0.488 177 Q N 1.213 120.997 119.800 -0.027 0.000 2.305 177 Q HA 0.462 4.801 4.340 -0.003 0.000 0.271 177 Q C -0.983 175.009 176.000 -0.015 0.000 1.046 177 Q CA -0.369 55.422 55.803 -0.019 0.000 0.798 177 Q CB 2.265 30.998 28.738 -0.007 0.000 1.286 177 Q HN 0.270 nan 8.270 nan 0.000 0.435 178 S N 0.524 116.215 115.700 -0.015 0.000 2.575 178 S HA 0.189 4.657 4.470 -0.003 0.000 0.295 178 S C 1.255 175.855 174.600 -0.001 0.000 1.267 178 S CA 1.628 59.823 58.200 -0.009 0.000 1.074 178 S CB -0.202 62.991 63.200 -0.012 0.000 0.829 178 S HN 0.887 nan 8.310 nan 0.000 0.497 179 G N 3.080 111.883 108.800 0.006 0.000 2.186 179 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.266 179 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.266 179 G C 0.173 175.085 174.900 0.020 0.000 0.982 179 G CA 0.463 45.572 45.100 0.014 0.000 0.670 179 G HN 0.923 nan 8.290 nan 0.000 0.533 180 V N 0.241 120.164 119.914 0.016 0.000 2.713 180 V HA 0.569 4.688 4.120 -0.003 0.000 0.307 180 V C 0.859 176.967 176.094 0.024 0.000 1.052 180 V CA -0.760 61.553 62.300 0.023 0.000 0.967 180 V CB 1.786 33.619 31.823 0.017 0.000 1.019 180 V HN 0.511 nan 8.190 nan 0.000 0.459 181 K N 6.582 127.008 120.400 0.043 0.000 2.530 181 K HA 0.036 4.355 4.320 -0.003 0.000 0.280 181 K C -2.201 174.388 176.600 -0.019 0.000 1.004 181 K CA -0.267 56.054 56.287 0.058 0.000 1.071 181 K CB 0.157 32.716 32.500 0.098 0.000 0.876 181 K HN 0.419 nan 8.250 nan 0.000 0.487 182 P HA 0.065 nan 4.420 nan 0.000 0.277 182 P C -0.625 176.341 177.300 -0.558 0.000 1.271 182 P CA -0.595 62.326 63.100 -0.298 0.000 0.795 182 P CB 0.729 32.217 31.700 -0.355 0.000 1.101 183 V N -3.090 116.453 119.914 -0.618 0.000 3.177 183 V HA 0.639 4.758 4.120 -0.003 0.000 0.319 183 V C -0.658 174.815 176.094 -1.036 0.000 1.125 183 V CA -0.891 61.033 62.300 -0.627 0.000 1.029 183 V CB 0.958 32.642 31.823 -0.231 0.000 1.119 183 V HN 0.238 nan 8.190 nan 0.000 0.452 184 F N 0.413 120.324 119.950 -0.064 0.000 2.445 184 F HA 0.686 5.211 4.527 -0.002 0.000 0.348 184 F C -0.078 175.696 175.800 -0.044 0.000 1.125 184 F CA -0.769 57.201 58.000 -0.049 0.000 0.983 184 F CB 1.741 40.763 39.000 0.036 0.000 1.198 184 F HN 0.281 nan 8.300 nan 0.000 0.436 185 V N 2.916 122.852 119.914 0.036 0.000 2.439 185 V HA 0.681 4.800 4.120 -0.003 0.000 0.282 185 V C -0.156 175.967 176.094 0.049 0.000 1.039 185 V CA -0.512 61.800 62.300 0.020 0.000 0.913 185 V CB 1.539 33.356 31.823 -0.011 0.000 0.983 185 V HN 0.821 nan 8.190 nan 0.000 0.460 186 S N 3.084 118.810 115.700 0.043 0.000 2.564 186 S HA 0.756 5.224 4.470 -0.003 0.000 0.274 186 S C -0.659 173.960 174.600 0.031 0.000 1.124 186 S CA -0.833 57.394 58.200 0.045 0.000 0.869 186 S CB 1.692 64.939 63.200 0.078 0.000 1.105 186 S HN 1.065 nan 8.310 nan 0.000 0.472 187 V N 0.756 120.689 119.914 0.031 0.000 2.775 187 V HA 0.766 4.885 4.120 -0.003 0.000 0.299 187 V C 0.979 177.090 176.094 0.029 0.000 1.062 187 V CA 0.566 62.884 62.300 0.029 0.000 1.063 187 V CB 0.374 32.216 31.823 0.033 0.000 0.994 187 V HN 1.165 nan 8.190 nan 0.000 0.483 188 G N 1.996 110.811 108.800 0.025 0.000 2.805 188 G HA2 0.313 4.271 3.960 -0.003 0.000 0.214 188 G HA3 0.313 4.271 3.960 -0.003 0.000 0.214 188 G C 0.050 175.011 174.900 0.103 0.000 1.220 188 G CA 0.655 45.769 45.100 0.022 0.000 0.854 188 G HN 1.072 nan 8.290 nan 0.000 0.623 189 H N -1.465 117.585 119.070 -0.033 0.000 3.123 189 H HA 0.427 4.982 4.556 -0.002 0.000 0.346 189 H C 0.145 175.456 175.328 -0.027 0.000 1.138 189 H CA -0.866 55.171 56.048 -0.019 0.000 1.273 189 H CB 0.782 30.534 29.762 -0.017 0.000 1.926 189 H HN 0.243 nan 8.280 nan 0.000 0.524 190 R N 1.524 121.768 120.500 -0.427 0.000 3.758 190 R HA -0.109 4.229 4.340 -0.003 0.000 0.299 190 R C -1.111 175.073 176.300 -0.194 0.000 1.182 190 R CA 1.150 57.026 56.100 -0.374 0.000 0.809 190 R CB -2.141 27.866 30.300 -0.489 0.000 1.249 190 R HN 0.185 nan 8.270 nan 0.000 0.497 191 V N 0.444 120.288 119.914 -0.118 0.000 2.851 191 V HA 0.224 4.343 4.120 -0.003 0.000 0.307 191 V C -0.156 175.921 176.094 -0.027 0.000 1.129 191 V CA -0.898 61.355 62.300 -0.078 0.000 0.932 191 V CB 2.421 34.221 31.823 -0.038 0.000 1.024 191 V HN 0.255 nan 8.190 nan 0.000 0.426 192 D N 2.591 122.988 120.400 -0.004 0.000 2.437 192 D HA 0.413 5.051 4.640 -0.003 0.000 0.259 192 D C 1.069 177.426 176.300 0.096 0.000 1.118 192 D CA -0.709 53.319 54.000 0.047 0.000 1.017 192 D CB 1.154 41.987 40.800 0.055 0.000 1.120 192 D HN 0.299 nan 8.370 nan 0.000 0.541 193 L N -0.321 120.947 121.223 0.075 0.000 2.083 193 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 193 L C 1.490 178.404 176.870 0.074 0.000 1.083 193 L CA 1.504 56.383 54.840 0.065 0.000 0.752 193 L CB -0.330 41.756 42.059 0.044 0.000 0.899 193 L HN 0.425 nan 8.230 nan 0.000 0.433 194 D N -0.944 119.508 120.400 0.086 0.000 2.117 194 D HA -0.196 4.442 4.640 -0.003 0.000 0.197 194 D C 2.054 178.364 176.300 0.016 0.000 0.987 194 D CA 1.383 55.406 54.000 0.039 0.000 0.829 194 D CB -0.138 40.679 40.800 0.028 0.000 0.961 194 D HN 0.371 nan 8.370 nan 0.000 0.460 195 H N -0.040 119.052 119.070 0.036 0.000 2.395 195 H HA 0.156 4.710 4.556 -0.002 0.000 0.299 195 H C 1.954 177.370 175.328 0.146 0.000 1.070 195 H CA 1.238 57.334 56.048 0.081 0.000 1.356 195 H CB -0.159 29.668 29.762 0.108 0.000 1.401 195 H HN 0.102 nan 8.280 nan 0.000 0.524 196 A N -0.107 122.838 122.820 0.208 0.000 1.902 196 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 196 A C 2.476 180.120 177.584 0.100 0.000 1.181 196 A CA 1.597 53.718 52.037 0.141 0.000 0.623 196 A CB -1.088 17.958 19.000 0.076 0.000 0.818 196 A HN 0.546 nan 8.150 nan 0.000 0.443 197 C N -1.151 118.180 119.300 0.053 0.000 2.446 197 C HA 0.094 4.552 4.460 -0.003 0.000 0.277 197 C C 3.330 178.313 174.990 -0.011 0.000 1.275 197 C CA 0.685 59.708 59.018 0.009 0.000 1.727 197 C CB -1.307 26.425 27.740 -0.012 0.000 2.010 197 C HN 0.706 nan 8.230 nan 0.000 0.486 198 A N -0.280 122.515 122.820 -0.042 0.000 1.902 198 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 198 A C 2.004 179.513 177.584 -0.125 0.000 1.181 198 A CA 1.627 53.591 52.037 -0.121 0.000 0.623 198 A CB -0.892 17.969 19.000 -0.232 0.000 0.818 198 A HN 0.747 nan 8.150 nan 0.000 0.443 199 H N -0.540 118.521 119.070 -0.016 0.000 2.357 199 H HA -0.076 4.479 4.556 -0.002 0.000 0.301 199 H C 2.318 177.639 175.328 -0.012 0.000 1.082 199 H CA 1.916 57.961 56.048 -0.005 0.000 1.342 199 H CB -0.399 29.371 29.762 0.012 0.000 1.389 199 H HN 0.479 nan 8.280 nan 0.000 0.511 200 T N 1.550 116.162 114.554 0.097 0.000 2.746 200 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 200 T C 2.440 177.146 174.700 0.009 0.000 1.039 200 T CA 0.739 62.862 62.100 0.039 0.000 1.142 200 T CB -0.300 68.573 68.868 0.008 0.000 0.866 200 T HN 0.183 nan 8.240 nan 0.000 0.444 201 L N 0.743 121.958 121.223 -0.012 0.000 2.056 201 L HA -0.046 4.292 4.340 -0.003 0.000 0.207 201 L C 3.020 179.876 176.870 -0.023 0.000 1.078 201 L CA 1.158 55.982 54.840 -0.027 0.000 0.749 201 L CB -0.656 41.376 42.059 -0.044 0.000 0.901 201 L HN 0.242 nan 8.230 nan 0.000 0.433 202 A N -0.302 122.499 122.820 -0.032 0.000 2.070 202 A HA -0.089 4.230 4.320 -0.003 0.000 0.220 202 A C 2.070 179.658 177.584 0.006 0.000 1.159 202 A CA 1.167 53.187 52.037 -0.029 0.000 0.656 202 A CB -0.456 18.506 19.000 -0.063 0.000 0.800 202 A HN 0.425 nan 8.150 nan 0.000 0.453 203 L N -0.344 120.895 121.223 0.026 0.000 2.607 203 L HA 0.060 4.399 4.340 -0.003 0.000 0.228 203 L C 1.074 177.975 176.870 0.052 0.000 1.123 203 L CA 0.952 55.818 54.840 0.043 0.000 0.890 203 L CB 0.189 42.278 42.059 0.050 0.000 1.103 203 L HN 0.483 nan 8.230 nan 0.000 0.468 204 T N -4.826 109.748 114.554 0.034 0.000 3.415 204 T HA 0.227 4.576 4.350 -0.003 0.000 0.282 204 T C -1.592 173.110 174.700 0.004 0.000 1.007 204 T CA -0.898 61.227 62.100 0.042 0.000 0.958 204 T CB 0.143 69.027 68.868 0.026 0.000 1.171 204 T HN -0.061 nan 8.240 nan 0.000 0.500 205 P HA -0.018 nan 4.420 nan 0.000 0.220 205 P C 0.905 178.145 177.300 -0.101 0.000 1.148 205 P CA 1.013 64.084 63.100 -0.047 0.000 0.803 205 P CB 0.302 31.978 31.700 -0.040 0.000 0.782 206 K N -2.297 118.007 120.400 -0.161 0.000 2.367 206 K HA 0.144 4.463 4.320 -0.003 0.000 0.198 206 K C 0.504 176.793 176.600 -0.519 0.000 1.132 206 K CA 0.412 56.457 56.287 -0.404 0.000 0.941 206 K CB 0.240 32.352 32.500 -0.646 0.000 1.052 206 K HN 0.163 nan 8.250 nan 0.000 0.507 207 Y N 0.006 120.300 120.300 -0.011 0.000 2.621 207 Y HA 0.342 4.891 4.550 -0.002 0.000 0.334 207 Y C 1.367 177.258 175.900 -0.016 0.000 1.074 207 Y CA -1.188 56.906 58.100 -0.010 0.000 1.149 207 Y CB 1.045 39.500 38.460 -0.007 0.000 1.302 207 Y HN -0.269 nan 8.280 nan 0.000 0.501 208 R N 0.270 120.872 120.500 0.169 0.000 2.090 208 R HA 0.048 4.386 4.340 -0.003 0.000 0.228 208 R C -0.152 176.181 176.300 0.054 0.000 1.110 208 R CA 0.986 57.129 56.100 0.072 0.000 0.973 208 R CB 0.084 30.416 30.300 0.053 0.000 0.869 208 R HN 0.487 nan 8.270 nan 0.000 0.440 209 I N 3.001 123.614 120.570 0.072 0.000 2.365 209 I HA 0.288 4.457 4.170 -0.003 0.000 0.291 209 I C -2.164 173.973 176.117 0.034 0.000 1.004 209 I CA -3.245 58.070 61.300 0.025 0.000 1.311 209 I CB 0.926 38.921 38.000 -0.009 0.000 1.401 209 I HN -0.048 nan 8.210 nan 0.000 0.491 210 P HA 0.030 nan 4.420 nan 0.000 0.264 210 P C 0.675 177.983 177.300 0.013 0.000 1.183 210 P CA 0.131 63.245 63.100 0.023 0.000 0.763 210 P CB 0.604 32.307 31.700 0.005 0.000 0.807 211 E N 1.056 121.279 120.200 0.038 0.000 2.209 211 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 211 E C 1.580 178.174 176.600 -0.010 0.000 0.993 211 E CA 1.821 58.232 56.400 0.017 0.000 0.819 211 E CB -0.353 29.383 29.700 0.060 0.000 0.745 211 E HN 0.641 nan 8.360 nan 0.000 0.477 212 T N -1.251 113.301 114.554 -0.003 0.000 2.746 212 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 212 T C 2.088 176.770 174.700 -0.029 0.000 1.039 212 T CA 1.643 63.734 62.100 -0.015 0.000 1.142 212 T CB -0.557 68.303 68.868 -0.013 0.000 0.866 212 T HN -0.022 nan 8.240 nan 0.000 0.444 213 T N 1.457 115.991 114.554 -0.032 0.000 2.812 213 T HA 0.048 4.396 4.350 -0.003 0.000 0.264 213 T C 2.222 176.892 174.700 -0.051 0.000 1.042 213 T CA 0.922 62.998 62.100 -0.040 0.000 1.140 213 T CB -0.212 68.633 68.868 -0.038 0.000 0.870 213 T HN 0.398 nan 8.240 nan 0.000 0.445 214 R N 0.704 121.163 120.500 -0.068 0.000 2.083 214 R HA -0.018 4.320 4.340 -0.003 0.000 0.237 214 R C 2.772 179.025 176.300 -0.078 0.000 1.137 214 R CA 1.168 57.209 56.100 -0.100 0.000 0.951 214 R CB -0.115 30.080 30.300 -0.174 0.000 0.851 214 R HN 0.210 nan 8.270 nan 0.000 0.434 215 R N 0.187 120.651 120.500 -0.060 0.000 2.066 215 R HA -0.028 4.310 4.340 -0.003 0.000 0.232 215 R C 2.255 178.530 176.300 -0.041 0.000 1.131 215 R CA 1.538 57.611 56.100 -0.046 0.000 0.955 215 R CB -0.784 29.497 30.300 -0.032 0.000 0.851 215 R HN 0.244 nan 8.270 nan 0.000 0.432 216 A N 1.350 124.146 122.820 -0.040 0.000 1.933 216 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 216 A C 1.933 179.493 177.584 -0.040 0.000 1.175 216 A CA 1.890 53.903 52.037 -0.040 0.000 0.628 216 A CB -0.553 18.422 19.000 -0.041 0.000 0.814 216 A HN 0.382 nan 8.150 nan 0.000 0.444 217 D N -0.591 119.785 120.400 -0.039 0.000 2.097 217 D HA -0.116 4.523 4.640 -0.003 0.000 0.195 217 D C 2.072 178.353 176.300 -0.032 0.000 0.989 217 D CA 1.788 55.769 54.000 -0.033 0.000 0.827 217 D CB -0.044 40.737 40.800 -0.032 0.000 0.966 217 D HN 0.317 nan 8.370 nan 0.000 0.456 218 S N -0.502 115.175 115.700 -0.038 0.000 2.368 218 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 218 S C 1.704 176.285 174.600 -0.031 0.000 1.030 218 S CA 0.822 59.001 58.200 -0.035 0.000 0.999 218 S CB -0.410 62.766 63.200 -0.040 0.000 0.844 218 S HN 0.316 nan 8.310 nan 0.000 0.459 219 L N 2.153 123.356 121.223 -0.033 0.000 2.056 219 L HA -0.087 4.252 4.340 -0.003 0.000 0.207 219 L C 2.550 179.399 176.870 -0.035 0.000 1.078 219 L CA 1.814 56.634 54.840 -0.032 0.000 0.749 219 L CB -1.057 40.982 42.059 -0.033 0.000 0.901 219 L HN 0.614 nan 8.230 nan 0.000 0.433 220 C N -1.207 118.069 119.300 -0.040 0.000 2.435 220 C HA -0.044 4.414 4.460 -0.003 0.000 0.279 220 C C 2.617 177.583 174.990 -0.039 0.000 1.321 220 C CA 0.481 59.470 59.018 -0.048 0.000 1.752 220 C CB -1.463 26.240 27.740 -0.061 0.000 1.959 220 C HN 0.497 nan 8.230 nan 0.000 0.500 221 R N 0.730 121.213 120.500 -0.028 0.000 2.075 221 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 221 R C 2.715 179.004 176.300 -0.018 0.000 1.126 221 R CA 1.568 57.657 56.100 -0.018 0.000 0.963 221 R CB -0.449 29.844 30.300 -0.012 0.000 0.858 221 R HN 0.621 nan 8.270 nan 0.000 0.435 222 R N 0.615 121.103 120.500 -0.021 0.000 2.075 222 R HA -0.080 4.258 4.340 -0.003 0.000 0.232 222 R C 2.119 178.406 176.300 -0.020 0.000 1.126 222 R CA 1.482 57.571 56.100 -0.018 0.000 0.963 222 R CB -0.200 30.089 30.300 -0.019 0.000 0.858 222 R HN 0.216 nan 8.270 nan 0.000 0.435 223 A N 1.043 123.847 122.820 -0.026 0.000 1.972 223 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 223 A C 1.990 179.557 177.584 -0.029 0.000 1.169 223 A CA 1.083 53.102 52.037 -0.029 0.000 0.635 223 A CB -0.476 18.502 19.000 -0.037 0.000 0.810 223 A HN 0.393 nan 8.150 nan 0.000 0.446 224 L N 0.088 121.293 121.223 -0.030 0.000 2.056 224 L HA -0.086 4.253 4.340 -0.003 0.000 0.207 224 L C 2.238 179.099 176.870 -0.015 0.000 1.078 224 L CA 2.581 57.405 54.840 -0.026 0.000 0.749 224 L CB -0.578 41.466 42.059 -0.025 0.000 0.901 224 L HN 0.447 nan 8.230 nan 0.000 0.433 225 K N -0.291 120.102 120.400 -0.012 0.000 2.063 225 K HA -0.228 4.090 4.320 -0.003 0.000 0.208 225 K C 1.904 178.499 176.600 -0.009 0.000 1.048 225 K CA 2.017 58.300 56.287 -0.007 0.000 0.928 225 K CB -0.160 32.336 32.500 -0.007 0.000 0.713 225 K HN 0.519 nan 8.250 nan 0.000 0.442 226 E N -0.038 120.155 120.200 -0.012 0.000 2.106 226 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 226 E C 1.951 178.544 176.600 -0.013 0.000 0.984 226 E CA 1.018 57.410 56.400 -0.012 0.000 0.806 226 E CB -0.099 29.592 29.700 -0.015 0.000 0.750 226 E HN 0.446 nan 8.360 nan 0.000 0.458 227 A N 1.125 123.935 122.820 -0.016 0.000 1.930 227 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 227 A C 2.397 179.975 177.584 -0.010 0.000 1.175 227 A CA 1.893 53.920 52.037 -0.016 0.000 0.627 227 A CB -0.807 18.180 19.000 -0.022 0.000 0.815 227 A HN 0.379 nan 8.150 nan 0.000 0.443 228 T N -2.666 111.883 114.554 -0.007 0.000 3.088 228 T HA 0.517 4.865 4.350 -0.003 0.000 0.259 228 T C 0.954 175.653 174.700 -0.003 0.000 1.122 228 T CA 0.569 62.667 62.100 -0.003 0.000 1.095 228 T CB -0.419 68.450 68.868 0.001 0.000 0.930 228 T HN 0.559 nan 8.240 nan 0.000 0.508 229 A N 0.000 122.817 122.820 -0.004 0.000 2.254 229 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 229 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 229 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486