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 1q5q_1_J DATA FIRST_RESID 1 DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEKVYVTDEY SAAGIAGTAG DATA SEQUENCE IAIELVRLFA VELEHYEKIE GVPLTFDGKA NRLASMVRGN LGAAMQGLAV DATA SEQUENCE VPLLVGYDLD ADDESRAGRI VSYDVVGGRY EERAGYHAVG SGSLFAKSAL DATA SEQUENCE KKIYSPDSDE ETALRAAIES LYDAADDDSA TGGPDLTRGI YPTAVTITQA DATA SEQUENCE GAVHVSEETT SELARRIVAE RTEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.894 68.868 0.044 0.000 0.612 2 T N 2.416 117.001 114.554 0.051 0.000 3.071 2 T HA 0.655 5.005 4.350 -0.000 0.000 0.311 2 T C -0.989 173.749 174.700 0.062 0.000 1.042 2 T CA -0.470 61.665 62.100 0.058 0.000 1.028 2 T CB 0.790 69.696 68.868 0.063 0.000 1.068 2 T HN 0.485 nan 8.240 nan 0.000 0.451 3 I N 2.659 123.269 120.570 0.067 0.000 2.498 3 I HA 0.686 4.856 4.170 -0.000 0.000 0.290 3 I C -0.654 175.513 176.117 0.084 0.000 1.032 3 I CA -1.098 60.251 61.300 0.082 0.000 1.073 3 I CB 2.122 40.180 38.000 0.096 0.000 1.251 3 I HN 0.321 nan 8.210 nan 0.000 0.426 4 V N 5.643 125.615 119.914 0.096 0.000 2.769 4 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 4 V C -0.882 175.295 176.094 0.138 0.000 1.061 4 V CA -0.293 62.071 62.300 0.107 0.000 0.931 4 V CB 1.951 33.829 31.823 0.092 0.000 1.010 4 V HN 0.804 nan 8.190 nan 0.000 0.433 5 A N 6.068 128.988 122.820 0.167 0.000 2.374 5 A HA 0.908 5.228 4.320 -0.000 0.000 0.305 5 A C -1.690 176.009 177.584 0.192 0.000 1.053 5 A CA -0.475 51.670 52.037 0.180 0.000 0.726 5 A CB 1.415 20.528 19.000 0.188 0.000 1.229 5 A HN 0.769 nan 8.150 nan 0.000 0.431 6 L N 0.977 122.328 121.223 0.214 0.000 2.408 6 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 6 L C 0.352 177.420 176.870 0.330 0.000 0.986 6 L CA 0.008 55.009 54.840 0.269 0.000 0.820 6 L CB 2.527 44.785 42.059 0.331 0.000 1.303 6 L HN 0.692 nan 8.230 nan 0.000 0.411 7 T N 2.078 116.830 114.554 0.329 0.000 2.875 7 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 7 T C -1.199 173.768 174.700 0.445 0.000 0.995 7 T CA -0.063 62.199 62.100 0.270 0.000 1.060 7 T CB 0.566 69.529 68.868 0.158 0.000 0.967 7 T HN 0.479 nan 8.240 nan 0.000 0.476 8 Y N 0.568 120.965 120.300 0.162 0.000 2.705 8 Y HA 0.613 5.163 4.550 -0.000 0.000 0.332 8 Y C 0.921 176.871 175.900 0.085 0.000 1.221 8 Y CA -1.430 56.740 58.100 0.116 0.000 1.059 8 Y CB 0.529 39.046 38.460 0.095 0.000 1.298 8 Y HN 0.365 nan 8.280 nan 0.000 0.459 9 K N 1.124 121.659 120.400 0.226 0.000 2.013 9 K HA -0.165 4.155 4.320 -0.000 0.000 0.225 9 K C 1.964 178.585 176.600 0.035 0.000 1.056 9 K CA 2.943 59.301 56.287 0.119 0.000 0.971 9 K CB -1.161 31.430 32.500 0.153 0.000 0.731 9 K HN 1.051 nan 8.250 nan 0.000 0.450 10 G N -1.768 107.088 108.800 0.093 0.000 2.480 10 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 10 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 10 G C 0.966 175.786 174.900 -0.135 0.000 1.200 10 G CA 1.346 46.458 45.100 0.021 0.000 0.782 10 G HN 0.694 nan 8.290 nan 0.000 0.554 11 G N -1.686 106.678 108.800 -0.725 0.000 3.206 11 G HA2 0.514 4.474 3.960 -0.000 0.000 0.146 11 G HA3 0.514 4.474 3.960 -0.000 0.000 0.146 11 G C -1.154 173.319 174.900 -0.712 0.000 1.214 11 G CA 0.513 45.346 45.100 -0.445 0.000 1.297 11 G HN 1.063 nan 8.290 nan 0.000 0.659 12 V N -0.930 118.796 119.914 -0.313 0.000 3.159 12 V HA 0.913 5.033 4.120 -0.000 0.000 0.308 12 V C -0.726 175.515 176.094 0.245 0.000 1.190 12 V CA -0.834 61.460 62.300 -0.010 0.000 1.037 12 V CB 1.242 33.078 31.823 0.022 0.000 1.060 12 V HN 1.544 nan 8.190 nan 0.000 0.437 13 L N 0.168 121.577 121.223 0.310 0.000 2.409 13 L HA 0.926 5.266 4.340 -0.000 0.000 0.255 13 L C -1.341 175.640 176.870 0.186 0.000 1.027 13 L CA -0.791 54.203 54.840 0.256 0.000 0.834 13 L CB 2.135 44.359 42.059 0.275 0.000 1.426 13 L HN 0.699 nan 8.230 nan 0.000 0.411 14 L N 1.147 122.458 121.223 0.147 0.000 2.431 14 L HA 0.966 5.306 4.340 -0.000 0.000 0.266 14 L C -0.843 176.093 176.870 0.109 0.000 0.978 14 L CA -0.698 54.222 54.840 0.133 0.000 0.822 14 L CB 2.110 44.248 42.059 0.133 0.000 1.310 14 L HN 1.075 nan 8.230 nan 0.000 0.409 15 A N 1.951 124.834 122.820 0.104 0.000 2.486 15 A HA 0.933 5.253 4.320 -0.000 0.000 0.300 15 A C -0.730 176.904 177.584 0.083 0.000 1.048 15 A CA -0.251 51.838 52.037 0.087 0.000 0.696 15 A CB 2.021 21.071 19.000 0.083 0.000 1.278 15 A HN 0.747 nan 8.150 nan 0.000 0.405 16 G N 0.977 109.820 108.800 0.071 0.000 2.660 16 G HA2 0.593 4.553 3.960 -0.000 0.000 0.294 16 G HA3 0.593 4.553 3.960 -0.000 0.000 0.294 16 G C -1.016 173.918 174.900 0.057 0.000 1.369 16 G CA -0.289 44.850 45.100 0.066 0.000 0.912 16 G HN 0.894 nan 8.290 nan 0.000 0.479 17 D N -0.441 119.990 120.400 0.051 0.000 2.414 17 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 17 D C 0.098 176.416 176.300 0.029 0.000 1.252 17 D CA -0.507 53.517 54.000 0.039 0.000 0.999 17 D CB 1.405 42.222 40.800 0.028 0.000 1.093 17 D HN 0.238 nan 8.370 nan 0.000 0.515 18 R N -0.628 119.882 120.500 0.015 0.000 2.437 18 R HA 0.141 4.481 4.340 -0.000 0.000 0.257 18 R C 0.766 177.067 176.300 0.002 0.000 0.927 18 R CA -0.407 55.697 56.100 0.006 0.000 1.078 18 R CB -0.147 30.148 30.300 -0.007 0.000 1.161 18 R HN 0.482 nan 8.270 nan 0.000 0.529 19 R N 1.063 121.563 120.500 0.001 0.000 2.490 19 R HA 0.502 4.842 4.340 -0.000 0.000 0.278 19 R C -1.061 175.244 176.300 0.007 0.000 1.069 19 R CA 0.008 56.106 56.100 -0.003 0.000 1.080 19 R CB 0.895 31.189 30.300 -0.012 0.000 1.030 19 R HN 0.050 nan 8.270 nan 0.000 0.491 20 A N 2.291 125.114 122.820 0.004 0.000 2.408 20 A HA 0.466 4.786 4.320 -0.000 0.000 0.295 20 A C -0.980 176.606 177.584 0.004 0.000 1.040 20 A CA -0.696 51.347 52.037 0.009 0.000 0.707 20 A CB 1.643 20.652 19.000 0.014 0.000 1.235 20 A HN 0.810 nan 8.150 nan 0.000 0.418 21 T N -0.494 114.063 114.554 0.005 0.000 2.908 21 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 21 T C -0.537 174.165 174.700 0.004 0.000 1.034 21 T CA -0.605 61.496 62.100 0.002 0.000 1.010 21 T CB 1.831 70.699 68.868 -0.001 0.000 1.068 21 T HN 0.638 nan 8.240 nan 0.000 0.481 22 Q N 1.166 120.967 119.800 0.002 0.000 2.607 22 Q HA 0.488 4.828 4.340 -0.000 0.000 0.247 22 Q C 0.765 176.766 176.000 0.001 0.000 1.033 22 Q CA 0.222 56.026 55.803 0.003 0.000 0.769 22 Q CB -0.100 28.640 28.738 0.002 0.000 1.169 22 Q HN 1.324 nan 8.270 nan 0.000 0.508 23 G N 3.356 112.158 108.800 0.003 0.000 2.536 23 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.277 23 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.277 23 G C 0.481 175.381 174.900 -0.000 0.000 1.155 23 G CA 0.346 45.447 45.100 0.002 0.000 0.960 23 G HN 0.706 nan 8.290 nan 0.000 0.544 24 N N 0.984 119.683 118.700 -0.002 0.000 2.409 24 N HA 0.104 4.844 4.740 -0.000 0.000 0.174 24 N C 1.351 176.856 175.510 -0.008 0.000 1.037 24 N CA 0.503 53.550 53.050 -0.006 0.000 0.898 24 N CB -0.071 38.412 38.487 -0.006 0.000 1.010 24 N HN 0.660 nan 8.380 nan 0.000 0.445 25 L N 1.640 122.859 121.223 -0.006 0.000 2.453 25 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 25 L C 0.482 177.347 176.870 -0.007 0.000 1.182 25 L CA -0.181 54.654 54.840 -0.007 0.000 0.858 25 L CB 0.695 42.751 42.059 -0.005 0.000 1.120 25 L HN -0.006 nan 8.230 nan 0.000 0.474 26 I N 2.456 123.020 120.570 -0.010 0.000 2.352 26 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 26 I C 0.929 177.041 176.117 -0.008 0.000 1.036 26 I CA 0.216 61.510 61.300 -0.011 0.000 1.336 26 I CB 1.600 39.590 38.000 -0.016 0.000 1.407 26 I HN 0.799 nan 8.210 nan 0.000 0.497 27 A N 4.217 127.034 122.820 -0.005 0.000 2.140 27 A HA 0.273 4.593 4.320 -0.000 0.000 0.209 27 A C 0.779 178.362 177.584 -0.002 0.000 1.181 27 A CA 0.235 52.271 52.037 -0.002 0.000 0.824 27 A CB 0.388 19.389 19.000 0.002 0.000 0.879 27 A HN 0.590 nan 8.150 nan 0.000 0.480 28 S N -1.655 114.043 115.700 -0.003 0.000 2.537 28 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 28 S C -0.249 174.345 174.600 -0.010 0.000 1.148 28 S CA -0.648 57.550 58.200 -0.003 0.000 0.868 28 S CB 1.055 64.258 63.200 0.005 0.000 1.115 28 S HN 0.327 nan 8.310 nan 0.000 0.461 29 R N 0.917 121.407 120.500 -0.016 0.000 2.509 29 R HA 0.234 4.574 4.340 -0.000 0.000 0.297 29 R C -0.606 175.676 176.300 -0.029 0.000 0.951 29 R CA 0.210 56.294 56.100 -0.027 0.000 1.103 29 R CB 0.330 30.607 30.300 -0.038 0.000 1.283 29 R HN 0.629 nan 8.270 nan 0.000 0.534 30 D N -0.334 120.056 120.400 -0.017 0.000 2.740 30 D HA 0.056 4.696 4.640 -0.000 0.000 0.301 30 D C -0.177 176.122 176.300 -0.003 0.000 1.408 30 D CA -0.380 53.611 54.000 -0.015 0.000 0.808 30 D CB 0.034 40.824 40.800 -0.016 0.000 1.128 30 D HN -0.247 nan 8.370 nan 0.000 0.465 31 V N 0.936 120.854 119.914 0.007 0.000 2.655 31 V HA 0.066 4.186 4.120 -0.000 0.000 0.300 31 V C 0.785 176.886 176.094 0.012 0.000 1.044 31 V CA 0.110 62.424 62.300 0.024 0.000 1.095 31 V CB 0.887 32.732 31.823 0.037 0.000 0.952 31 V HN 0.175 nan 8.190 nan 0.000 0.485 32 E N 4.560 124.765 120.200 0.010 0.000 2.115 32 E HA 0.278 4.628 4.350 -0.000 0.000 0.282 32 E C 0.101 176.669 176.600 -0.053 0.000 0.987 32 E CA -0.292 56.053 56.400 -0.093 0.000 0.797 32 E CB 1.411 30.992 29.700 -0.197 0.000 1.086 32 E HN 0.579 nan 8.360 nan 0.000 0.397 33 K N 0.554 120.929 120.400 -0.041 0.000 2.374 33 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 33 K C 0.505 177.172 176.600 0.112 0.000 1.040 33 K CA 0.082 56.435 56.287 0.109 0.000 1.085 33 K CB 0.956 33.515 32.500 0.098 0.000 0.873 33 K HN 0.248 nan 8.250 nan 0.000 0.539 34 V N -0.896 118.950 119.914 -0.112 0.000 2.448 34 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 34 V C -1.243 174.740 176.094 -0.184 0.000 1.025 34 V CA -0.955 61.343 62.300 -0.004 0.000 0.859 34 V CB 0.372 32.214 31.823 0.032 0.000 0.988 34 V HN -0.011 nan 8.190 nan 0.000 0.431 35 Y N 2.223 122.607 120.300 0.139 0.000 2.499 35 Y HA 0.675 5.225 4.550 -0.000 0.000 0.347 35 Y C 0.151 176.127 175.900 0.127 0.000 0.987 35 Y CA -1.174 57.023 58.100 0.160 0.000 1.044 35 Y CB 2.322 40.866 38.460 0.139 0.000 1.245 35 Y HN 0.555 nan 8.280 nan 0.000 0.461 36 V N 2.458 122.513 119.914 0.235 0.000 2.455 36 V HA 0.063 4.183 4.120 -0.000 0.000 0.273 36 V C 0.763 176.958 176.094 0.169 0.000 1.045 36 V CA 0.452 62.815 62.300 0.104 0.000 0.976 36 V CB 0.809 32.618 31.823 -0.023 0.000 0.993 36 V HN 1.078 nan 8.190 nan 0.000 0.475 37 T N 0.174 114.829 114.554 0.168 0.000 3.057 37 T HA 0.151 4.501 4.350 -0.000 0.000 0.254 37 T C 0.259 174.973 174.700 0.023 0.000 1.094 37 T CA 0.517 62.697 62.100 0.132 0.000 1.088 37 T CB -0.000 69.018 68.868 0.251 0.000 0.934 37 T HN 0.820 nan 8.240 nan 0.000 0.497 38 D N -1.082 119.349 120.400 0.051 0.000 2.913 38 D HA 0.037 4.677 4.640 -0.000 0.000 0.293 38 D C 0.378 176.699 176.300 0.035 0.000 1.238 38 D CA -0.603 53.419 54.000 0.038 0.000 0.738 38 D CB 0.280 41.098 40.800 0.030 0.000 1.254 38 D HN -0.213 nan 8.370 nan 0.000 0.429 39 E N -0.488 119.727 120.200 0.024 0.000 2.172 39 E HA -0.227 4.123 4.350 -0.000 0.000 0.213 39 E C 0.272 176.644 176.600 -0.381 0.000 1.051 39 E CA 1.963 58.280 56.400 -0.137 0.000 0.860 39 E CB -0.262 29.450 29.700 0.021 0.000 0.755 39 E HN 0.540 nan 8.360 nan 0.000 0.462 40 Y N -0.817 119.527 120.300 0.073 0.000 2.713 40 Y HA 0.220 4.770 4.550 -0.000 0.000 0.269 40 Y C 0.121 176.110 175.900 0.149 0.000 1.106 40 Y CA -0.288 57.874 58.100 0.104 0.000 1.174 40 Y CB 0.658 39.202 38.460 0.139 0.000 1.186 40 Y HN -0.105 nan 8.280 nan 0.000 0.555 41 S N -0.206 115.626 115.700 0.221 0.000 2.565 41 S HA 0.952 5.422 4.470 -0.000 0.000 0.269 41 S C -1.009 173.718 174.600 0.211 0.000 1.153 41 S CA -0.450 57.912 58.200 0.271 0.000 0.835 41 S CB 1.989 65.421 63.200 0.386 0.000 1.122 41 S HN 0.306 nan 8.310 nan 0.000 0.462 42 A N 0.554 123.520 122.820 0.243 0.000 2.609 42 A HA 1.029 5.349 4.320 -0.000 0.000 0.291 42 A C -0.795 176.942 177.584 0.254 0.000 1.096 42 A CA -0.523 51.644 52.037 0.216 0.000 0.684 42 A CB 1.121 20.203 19.000 0.137 0.000 1.282 42 A HN 2.272 nan 8.150 nan 0.000 0.412 43 A N -0.206 122.765 122.820 0.252 0.000 2.486 43 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 43 A C -0.112 177.603 177.584 0.218 0.000 1.048 43 A CA 0.007 52.171 52.037 0.211 0.000 0.696 43 A CB 1.542 20.634 19.000 0.154 0.000 1.278 43 A HN 2.190 nan 8.150 nan 0.000 0.405 44 G N 0.240 109.143 108.800 0.172 0.000 2.420 44 G HA2 0.701 4.661 3.960 -0.000 0.000 0.331 44 G HA3 0.701 4.661 3.960 -0.000 0.000 0.331 44 G C -0.879 174.097 174.900 0.127 0.000 1.168 44 G CA -0.517 44.687 45.100 0.173 0.000 0.936 44 G HN 1.168 nan 8.290 nan 0.000 0.479 45 I N -0.605 120.045 120.570 0.133 0.000 2.647 45 I HA 0.836 5.006 4.170 -0.000 0.000 0.295 45 I C 0.007 176.170 176.117 0.075 0.000 1.078 45 I CA -1.984 59.362 61.300 0.077 0.000 1.048 45 I CB 1.851 39.877 38.000 0.042 0.000 1.239 45 I HN 0.652 nan 8.210 nan 0.000 0.421 46 A N 3.269 126.121 122.820 0.054 0.000 2.374 46 A HA 1.060 5.380 4.320 -0.000 0.000 0.317 46 A C 0.121 177.725 177.584 0.034 0.000 1.094 46 A CA -0.076 51.990 52.037 0.050 0.000 0.765 46 A CB 1.000 20.031 19.000 0.052 0.000 1.268 46 A HN 2.161 nan 8.150 nan 0.000 0.438 47 G N -0.298 108.520 108.800 0.031 0.000 2.384 47 G HA2 0.289 4.249 3.960 -0.000 0.000 0.668 47 G HA3 0.289 4.249 3.960 -0.000 0.000 0.668 47 G C -0.177 174.734 174.900 0.018 0.000 1.280 47 G CA -0.350 44.762 45.100 0.021 0.000 0.992 47 G HN 1.561 nan 8.290 nan 0.000 0.512 48 T N 1.413 115.974 114.554 0.012 0.000 2.393 48 T HA 0.264 4.614 4.350 -0.000 0.000 0.225 48 T C 1.974 176.680 174.700 0.010 0.000 1.123 48 T CA 1.405 63.510 62.100 0.009 0.000 1.701 48 T CB 0.005 68.875 68.868 0.003 0.000 1.100 48 T HN 1.953 nan 8.240 nan 0.000 0.472 49 A N 4.185 127.016 122.820 0.018 0.000 1.958 49 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 49 A C 2.545 180.136 177.584 0.013 0.000 1.178 49 A CA 2.047 54.099 52.037 0.024 0.000 0.642 49 A CB -1.248 17.773 19.000 0.034 0.000 0.816 49 A HN 0.858 nan 8.150 nan 0.000 0.453 50 G N 0.129 108.934 108.800 0.008 0.000 2.553 50 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 50 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 50 G C 1.530 176.425 174.900 -0.009 0.000 1.195 50 G CA 1.358 46.459 45.100 0.001 0.000 0.779 50 G HN 0.520 nan 8.290 nan 0.000 0.577 51 I N 1.257 121.819 120.570 -0.012 0.000 2.233 51 I HA -0.082 4.088 4.170 -0.000 0.000 0.243 51 I C 3.354 179.448 176.117 -0.037 0.000 1.093 51 I CA 0.848 62.134 61.300 -0.023 0.000 1.380 51 I CB -0.440 37.547 38.000 -0.021 0.000 1.067 51 I HN 0.259 nan 8.210 nan 0.000 0.413 52 A N 1.628 124.429 122.820 -0.032 0.000 1.873 52 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 52 A C 2.314 179.848 177.584 -0.082 0.000 1.193 52 A CA 1.874 53.884 52.037 -0.045 0.000 0.629 52 A CB -1.023 17.970 19.000 -0.012 0.000 0.826 52 A HN 0.393 nan 8.150 nan 0.000 0.447 53 I N -0.641 119.886 120.570 -0.071 0.000 2.226 53 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 53 I C 2.351 178.356 176.117 -0.188 0.000 1.100 53 I CA 1.381 62.587 61.300 -0.156 0.000 1.374 53 I CB -0.427 37.547 38.000 -0.043 0.000 1.057 53 I HN 0.305 nan 8.210 nan 0.000 0.413 54 E N 0.441 120.581 120.200 -0.100 0.000 2.274 54 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 54 E C 2.018 178.572 176.600 -0.076 0.000 0.996 54 E CA 0.746 57.098 56.400 -0.080 0.000 0.840 54 E CB -0.119 29.554 29.700 -0.044 0.000 0.772 54 E HN 0.331 nan 8.360 nan 0.000 0.491 55 L N 0.391 121.564 121.223 -0.083 0.000 2.044 55 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 55 L C 2.268 179.102 176.870 -0.060 0.000 1.075 55 L CA 1.300 56.098 54.840 -0.070 0.000 0.747 55 L CB -0.786 41.220 42.059 -0.088 0.000 0.903 55 L HN -0.043 nan 8.230 nan 0.000 0.435 56 V N 0.023 119.867 119.914 -0.115 0.000 2.626 56 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 56 V C 2.829 178.904 176.094 -0.030 0.000 1.067 56 V CA 1.921 64.175 62.300 -0.076 0.000 1.081 56 V CB -0.472 31.231 31.823 -0.200 0.000 0.686 56 V HN 0.651 nan 8.190 nan 0.000 0.468 57 R N -0.749 119.680 120.500 -0.119 0.000 2.073 57 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 57 R C 2.189 178.490 176.300 0.001 0.000 1.120 57 R CA 1.923 57.978 56.100 -0.074 0.000 0.967 57 R CB -0.351 29.892 30.300 -0.094 0.000 0.862 57 R HN 0.497 nan 8.270 nan 0.000 0.436 58 L N 0.429 121.659 121.223 0.011 0.000 2.083 58 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 58 L C 1.915 178.835 176.870 0.083 0.000 1.083 58 L CA 1.541 56.398 54.840 0.029 0.000 0.752 58 L CB -0.747 41.322 42.059 0.016 0.000 0.899 58 L HN 0.185 nan 8.230 nan 0.000 0.433 59 F N 0.493 120.409 119.950 -0.057 0.000 2.095 59 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 59 F C 2.323 178.116 175.800 -0.011 0.000 1.104 59 F CA 1.578 59.551 58.000 -0.045 0.000 1.232 59 F CB -0.938 38.022 39.000 -0.066 0.000 0.987 59 F HN 0.149 nan 8.300 nan 0.000 0.475 60 A N -0.040 122.747 122.820 -0.055 0.000 1.883 60 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 60 A C 2.394 179.918 177.584 -0.099 0.000 1.186 60 A CA 2.239 54.196 52.037 -0.133 0.000 0.624 60 A CB -1.470 17.531 19.000 0.002 0.000 0.822 60 A HN 0.289 nan 8.150 nan 0.000 0.444 61 V N -0.075 119.819 119.914 -0.032 0.000 2.287 61 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 61 V C 2.543 178.644 176.094 0.012 0.000 1.053 61 V CA 2.438 64.739 62.300 0.002 0.000 1.027 61 V CB -0.730 31.098 31.823 0.008 0.000 0.646 61 V HN 0.758 nan 8.190 nan 0.000 0.447 62 E N -0.266 119.920 120.200 -0.023 0.000 2.118 62 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 62 E C 2.229 178.837 176.600 0.013 0.000 0.992 62 E CA 1.313 57.716 56.400 0.004 0.000 0.804 62 E CB -0.105 29.597 29.700 0.003 0.000 0.741 62 E HN 0.560 nan 8.360 nan 0.000 0.458 63 L N 0.360 121.493 121.223 -0.149 0.000 2.056 63 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 63 L C 2.618 179.500 176.870 0.020 0.000 1.078 63 L CA 1.268 56.023 54.840 -0.142 0.000 0.749 63 L CB -0.350 41.511 42.059 -0.332 0.000 0.901 63 L HN 0.217 nan 8.230 nan 0.000 0.433 64 E N -0.989 119.223 120.200 0.020 0.000 2.152 64 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 64 E C 2.158 178.809 176.600 0.085 0.000 0.983 64 E CA 0.474 56.906 56.400 0.053 0.000 0.818 64 E CB 0.083 29.805 29.700 0.037 0.000 0.758 64 E HN 0.457 nan 8.360 nan 0.000 0.467 65 H N -0.537 118.551 119.070 0.030 0.000 2.357 65 H HA -0.175 4.381 4.556 -0.000 0.000 0.301 65 H C 1.836 177.192 175.328 0.047 0.000 1.082 65 H CA 1.648 57.714 56.048 0.029 0.000 1.342 65 H CB -0.186 29.592 29.762 0.028 0.000 1.389 65 H HN 0.272 nan 8.280 nan 0.000 0.511 66 Y N 1.766 122.102 120.300 0.059 0.000 2.097 66 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 66 Y C 2.874 178.745 175.900 -0.049 0.000 1.152 66 Y CA 2.319 60.426 58.100 0.013 0.000 1.136 66 Y CB -0.289 38.185 38.460 0.023 0.000 0.975 66 Y HN 0.313 nan 8.280 nan 0.000 0.498 67 E N 0.123 120.407 120.200 0.139 0.000 2.085 67 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 67 E C 2.020 178.577 176.600 -0.071 0.000 0.994 67 E CA 1.584 58.015 56.400 0.052 0.000 0.801 67 E CB -0.084 29.668 29.700 0.086 0.000 0.743 67 E HN 0.504 nan 8.360 nan 0.000 0.453 68 K N 0.052 120.390 120.400 -0.104 0.000 2.148 68 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 68 K C 2.131 178.611 176.600 -0.199 0.000 1.050 68 K CA 0.797 57.003 56.287 -0.135 0.000 0.942 68 K CB 0.088 32.508 32.500 -0.132 0.000 0.724 68 K HN 0.229 nan 8.250 nan 0.000 0.446 69 I N 1.375 121.762 120.570 -0.304 0.000 2.277 69 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 69 I C 1.871 177.826 176.117 -0.270 0.000 1.094 69 I CA 1.402 62.518 61.300 -0.307 0.000 1.393 69 I CB -0.567 37.206 38.000 -0.378 0.000 1.078 69 I HN 0.155 nan 8.210 nan 0.000 0.417 70 E N 0.299 120.283 120.200 -0.361 0.000 2.385 70 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 70 E C 1.648 178.148 176.600 -0.166 0.000 1.013 70 E CA 0.777 56.987 56.400 -0.316 0.000 0.866 70 E CB 0.189 29.561 29.700 -0.547 0.000 0.832 70 E HN 0.530 nan 8.360 nan 0.000 0.500 71 G N 1.005 109.728 108.800 -0.129 0.000 2.184 71 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 71 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 71 G C 0.252 175.139 174.900 -0.022 0.000 0.975 71 G CA 0.601 45.663 45.100 -0.062 0.000 0.642 71 G HN 0.184 nan 8.290 nan 0.000 0.536 72 V N 2.035 121.945 119.914 -0.006 0.000 2.808 72 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 72 V C -1.959 174.228 176.094 0.156 0.000 1.099 72 V CA -1.283 61.053 62.300 0.060 0.000 0.920 72 V CB 2.792 34.652 31.823 0.063 0.000 1.014 72 V HN 0.151 nan 8.190 nan 0.000 0.425 73 P HA 0.290 nan 4.420 nan 0.000 0.274 73 P C -0.455 176.940 177.300 0.157 0.000 1.246 73 P CA -0.299 62.903 63.100 0.171 0.000 0.795 73 P CB 1.250 33.016 31.700 0.111 0.000 1.006 74 L N 0.472 121.718 121.223 0.038 0.000 2.472 74 L HA 0.168 4.508 4.340 -0.000 0.000 0.260 74 L C 1.367 178.213 176.870 -0.040 0.000 1.209 74 L CA -0.068 54.685 54.840 -0.145 0.000 0.817 74 L CB 0.055 41.884 42.059 -0.383 0.000 1.106 74 L HN 0.390 nan 8.230 nan 0.000 0.479 75 T N 0.474 114.998 114.554 -0.049 0.000 2.860 75 T HA -0.020 4.330 4.350 -0.000 0.000 0.299 75 T C 0.753 175.477 174.700 0.040 0.000 1.045 75 T CA -0.195 61.913 62.100 0.012 0.000 1.071 75 T CB 0.512 69.379 68.868 -0.001 0.000 0.985 75 T HN 0.422 nan 8.240 nan 0.000 0.537 76 F N 1.621 121.564 119.950 -0.012 0.000 2.102 76 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 76 F C 1.796 177.608 175.800 0.020 0.000 1.105 76 F CA 1.780 59.791 58.000 0.018 0.000 1.239 76 F CB -0.554 38.454 39.000 0.013 0.000 0.991 76 F HN 0.664 nan 8.300 nan 0.000 0.474 77 D N -0.226 120.113 120.400 -0.102 0.000 2.182 77 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 77 D C 2.469 178.650 176.300 -0.198 0.000 0.986 77 D CA 1.478 55.367 54.000 -0.185 0.000 0.847 77 D CB -0.681 40.087 40.800 -0.052 0.000 0.942 77 D HN 0.464 nan 8.370 nan 0.000 0.467 78 G N 0.649 109.359 108.800 -0.150 0.000 2.402 78 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 78 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 78 G C 1.442 176.250 174.900 -0.153 0.000 1.162 78 G CA 0.494 45.503 45.100 -0.152 0.000 0.777 78 G HN 0.212 nan 8.290 nan 0.000 0.539 79 K N 0.652 120.949 120.400 -0.171 0.000 2.097 79 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 79 K C 2.885 179.501 176.600 0.027 0.000 1.049 79 K CA 0.962 57.220 56.287 -0.050 0.000 0.933 79 K CB -0.179 32.300 32.500 -0.034 0.000 0.717 79 K HN 0.263 nan 8.250 nan 0.000 0.442 80 A N 1.736 124.416 122.820 -0.234 0.000 1.930 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 80 A C 1.964 179.540 177.584 -0.014 0.000 1.175 80 A CA 1.634 53.586 52.037 -0.142 0.000 0.627 80 A CB -0.514 18.280 19.000 -0.344 0.000 0.815 80 A HN 0.214 nan 8.150 nan 0.000 0.443 81 N N -0.397 118.261 118.700 -0.069 0.000 2.188 81 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 81 N C 1.845 177.354 175.510 -0.001 0.000 1.018 81 N CA 0.939 53.964 53.050 -0.041 0.000 0.858 81 N CB -0.267 38.181 38.487 -0.065 0.000 0.989 81 N HN 0.246 nan 8.380 nan 0.000 0.426 82 R N 0.388 120.905 120.500 0.028 0.000 2.092 82 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 82 R C 2.122 178.449 176.300 0.045 0.000 1.119 82 R CA 0.383 56.530 56.100 0.079 0.000 0.970 82 R CB -0.993 29.409 30.300 0.170 0.000 0.864 82 R HN 0.354 nan 8.270 nan 0.000 0.440 83 L N 0.264 121.443 121.223 -0.073 0.000 2.056 83 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 83 L C 2.306 178.995 176.870 -0.302 0.000 1.078 83 L CA 1.354 55.902 54.840 -0.487 0.000 0.749 83 L CB -0.452 41.054 42.059 -0.922 0.000 0.901 83 L HN 0.145 nan 8.230 nan 0.000 0.433 84 A N -1.075 121.727 122.820 -0.031 0.000 1.908 84 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 84 A C 2.482 180.058 177.584 -0.012 0.000 1.181 84 A CA 2.161 54.250 52.037 0.088 0.000 0.627 84 A CB -0.871 18.202 19.000 0.121 0.000 0.818 84 A HN 0.483 nan 8.150 nan 0.000 0.445 85 S N -0.897 114.790 115.700 -0.022 0.000 2.382 85 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 85 S C 2.076 176.654 174.600 -0.036 0.000 1.027 85 S CA 1.812 60.000 58.200 -0.020 0.000 0.991 85 S CB -0.450 62.747 63.200 -0.006 0.000 0.823 85 S HN 0.548 nan 8.310 nan 0.000 0.469 86 M N 0.308 119.868 119.600 -0.066 0.000 2.200 86 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 86 M C 2.079 178.323 176.300 -0.093 0.000 1.066 86 M CA 0.997 56.250 55.300 -0.078 0.000 1.127 86 M CB -0.368 32.170 32.600 -0.103 0.000 1.379 86 M HN 0.208 nan 8.290 nan 0.000 0.420 87 V N 0.154 119.994 119.914 -0.123 0.000 2.358 87 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 87 V C 2.374 178.445 176.094 -0.039 0.000 1.047 87 V CA 1.679 63.921 62.300 -0.096 0.000 1.035 87 V CB -0.757 31.006 31.823 -0.101 0.000 0.658 87 V HN 0.455 nan 8.190 nan 0.000 0.452 88 R N 0.442 120.927 120.500 -0.025 0.000 2.096 88 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 88 R C 2.163 178.454 176.300 -0.014 0.000 1.127 88 R CA 1.515 57.609 56.100 -0.010 0.000 0.968 88 R CB -0.589 29.706 30.300 -0.007 0.000 0.861 88 R HN 0.551 nan 8.270 nan 0.000 0.440 89 G N -0.539 108.248 108.800 -0.022 0.000 2.776 89 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 89 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 89 G C 0.911 175.799 174.900 -0.020 0.000 1.145 89 G CA 0.340 45.429 45.100 -0.019 0.000 0.791 89 G HN 0.346 nan 8.290 nan 0.000 0.530 90 N N -0.387 118.300 118.700 -0.023 0.000 2.184 90 N HA 0.188 4.928 4.740 -0.000 0.000 0.206 90 N C 1.786 177.289 175.510 -0.012 0.000 1.151 90 N CA -0.327 52.710 53.050 -0.021 0.000 0.878 90 N CB -0.055 38.414 38.487 -0.031 0.000 1.014 90 N HN 0.152 nan 8.380 nan 0.000 0.512 91 L N -0.225 120.994 121.223 -0.007 0.000 2.043 91 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 91 L C 1.967 178.836 176.870 -0.001 0.000 1.075 91 L CA 1.904 56.744 54.840 -0.000 0.000 0.752 91 L CB -0.851 41.210 42.059 0.003 0.000 0.891 91 L HN 0.379 nan 8.230 nan 0.000 0.432 92 G N -0.885 107.913 108.800 -0.003 0.000 2.514 92 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 92 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 92 G C 1.654 176.552 174.900 -0.002 0.000 1.198 92 G CA 1.026 46.125 45.100 -0.002 0.000 0.780 92 G HN 0.575 nan 8.290 nan 0.000 0.565 93 A N 1.138 123.955 122.820 -0.005 0.000 1.908 93 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 93 A C 2.854 180.436 177.584 -0.002 0.000 1.181 93 A CA 2.578 54.612 52.037 -0.004 0.000 0.627 93 A CB -0.926 18.070 19.000 -0.008 0.000 0.818 93 A HN 0.994 nan 8.150 nan 0.000 0.445 94 A N -0.472 122.347 122.820 -0.002 0.000 1.940 94 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 94 A C 2.164 179.750 177.584 0.004 0.000 1.176 94 A CA 1.866 53.905 52.037 0.002 0.000 0.631 94 A CB -0.591 18.412 19.000 0.004 0.000 0.814 94 A HN 0.556 nan 8.150 nan 0.000 0.446 95 M N -0.847 118.755 119.600 0.003 0.000 2.630 95 M HA -0.088 4.392 4.480 -0.000 0.000 0.254 95 M C 1.197 177.499 176.300 0.003 0.000 1.092 95 M CA 0.869 56.171 55.300 0.004 0.000 1.087 95 M CB -0.079 32.523 32.600 0.003 0.000 1.453 95 M HN 0.474 nan 8.290 nan 0.000 0.509 96 Q N -0.628 119.173 119.800 0.002 0.000 2.179 96 Q HA 0.248 4.588 4.340 -0.000 0.000 0.213 96 Q C 1.056 177.058 176.000 0.002 0.000 0.833 96 Q CA 0.275 56.079 55.803 0.002 0.000 0.990 96 Q CB 1.096 29.834 28.738 0.000 0.000 1.132 96 Q HN 0.647 nan 8.270 nan 0.000 0.493 97 G N 0.568 109.369 108.800 0.003 0.000 2.213 97 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 97 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 97 G C 0.184 175.086 174.900 0.004 0.000 0.991 97 G CA -0.407 44.696 45.100 0.004 0.000 0.629 97 G HN 0.240 nan 8.290 nan 0.000 0.517 98 L N 1.807 123.031 121.223 0.002 0.000 2.990 98 L HA 0.693 5.033 4.340 -0.000 0.000 0.231 98 L C 1.314 178.183 176.870 -0.001 0.000 1.341 98 L CA -0.070 54.770 54.840 0.000 0.000 1.208 98 L CB -0.866 41.191 42.059 -0.002 0.000 1.571 98 L HN 0.532 nan 8.230 nan 0.000 0.453 99 A N 0.953 123.774 122.820 0.002 0.000 2.322 99 A HA 0.664 4.984 4.320 -0.000 0.000 0.269 99 A C 0.117 177.701 177.584 0.001 0.000 1.094 99 A CA -0.260 51.778 52.037 0.002 0.000 0.807 99 A CB 1.058 20.064 19.000 0.009 0.000 1.047 99 A HN 0.282 nan 8.150 nan 0.000 0.487 100 V N -0.638 119.273 119.914 -0.005 0.000 2.888 100 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 100 V C -0.909 175.178 176.094 -0.013 0.000 1.114 100 V CA -0.705 61.588 62.300 -0.011 0.000 0.940 100 V CB 1.357 33.162 31.823 -0.030 0.000 1.021 100 V HN 0.761 nan 8.190 nan 0.000 0.426 101 V N 5.239 125.153 119.914 0.000 0.000 2.569 101 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 101 V C -2.388 173.712 176.094 0.010 0.000 1.044 101 V CA -1.038 61.272 62.300 0.018 0.000 0.874 101 V CB 2.322 34.185 31.823 0.067 0.000 1.002 101 V HN 0.962 nan 8.190 nan 0.000 0.424 102 P HA 0.547 nan 4.420 nan 0.000 0.283 102 P C -1.352 175.999 177.300 0.084 0.000 1.278 102 P CA -0.707 62.351 63.100 -0.070 0.000 0.834 102 P CB 2.661 34.176 31.700 -0.308 0.000 1.150 103 L N 1.531 122.828 121.223 0.123 0.000 2.406 103 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 103 L C -1.156 175.843 176.870 0.214 0.000 0.980 103 L CA -1.121 53.859 54.840 0.233 0.000 0.831 103 L CB 1.788 43.977 42.059 0.217 0.000 1.253 103 L HN 0.255 nan 8.230 nan 0.000 0.406 104 L N 6.463 127.864 121.223 0.297 0.000 2.329 104 L HA 0.767 5.107 4.340 -0.000 0.000 0.279 104 L C -0.740 176.338 176.870 0.347 0.000 1.014 104 L CA -0.284 54.740 54.840 0.307 0.000 0.814 104 L CB 1.898 44.166 42.059 0.348 0.000 1.257 104 L HN 0.374 nan 8.230 nan 0.000 0.424 105 V N 1.403 121.517 119.914 0.334 0.000 3.040 105 V HA 1.121 5.241 4.120 -0.000 0.000 0.312 105 V C -0.318 175.925 176.094 0.249 0.000 1.115 105 V CA 0.072 62.521 62.300 0.248 0.000 0.998 105 V CB 1.349 33.269 31.823 0.161 0.000 1.042 105 V HN 1.091 nan 8.190 nan 0.000 0.433 106 G N 0.408 109.178 108.800 -0.049 0.000 2.547 106 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 106 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 106 G C -2.488 172.264 174.900 -0.246 0.000 1.471 106 G CA -0.663 44.375 45.100 -0.103 0.000 0.798 106 G HN 1.344 nan 8.290 nan 0.000 0.504 107 Y N 1.608 121.843 120.300 -0.109 0.000 2.434 107 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 107 Y C -0.052 175.777 175.900 -0.119 0.000 0.965 107 Y CA -0.797 57.253 58.100 -0.084 0.000 1.205 107 Y CB 1.340 39.869 38.460 0.115 0.000 1.121 107 Y HN 0.428 nan 8.280 nan 0.000 0.507 108 D N 6.395 126.511 120.400 -0.472 0.000 2.348 108 D HA 0.017 4.657 4.640 -0.000 0.000 0.259 108 D C 0.918 177.073 176.300 -0.243 0.000 1.296 108 D CA 0.471 54.293 54.000 -0.297 0.000 0.931 108 D CB 0.608 41.227 40.800 -0.300 0.000 1.067 108 D HN 0.829 nan 8.370 nan 0.000 0.503 109 L N 2.490 123.650 121.223 -0.105 0.000 2.191 109 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 109 L C 1.226 178.051 176.870 -0.076 0.000 1.103 109 L CA 0.882 55.666 54.840 -0.093 0.000 0.769 109 L CB -0.069 41.874 42.059 -0.193 0.000 0.908 109 L HN 0.342 nan 8.230 nan 0.000 0.438 110 D N 0.495 120.856 120.400 -0.066 0.000 2.336 110 D HA 0.171 4.811 4.640 -0.000 0.000 0.228 110 D C 0.732 176.995 176.300 -0.062 0.000 1.120 110 D CA 0.139 54.111 54.000 -0.046 0.000 0.839 110 D CB 0.380 41.170 40.800 -0.018 0.000 0.932 110 D HN 0.184 nan 8.370 nan 0.000 0.509 111 A N 0.907 123.660 122.820 -0.111 0.000 2.354 111 A HA 0.118 4.438 4.320 -0.000 0.000 0.269 111 A C 1.071 178.599 177.584 -0.094 0.000 1.109 111 A CA -0.383 51.577 52.037 -0.128 0.000 0.800 111 A CB 0.979 19.841 19.000 -0.230 0.000 1.045 111 A HN -0.063 nan 8.150 nan 0.000 0.489 112 D N 0.713 121.070 120.400 -0.072 0.000 2.084 112 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 112 D C 0.030 176.299 176.300 -0.050 0.000 0.981 112 D CA 1.019 54.990 54.000 -0.049 0.000 0.841 112 D CB -0.099 40.678 40.800 -0.038 0.000 0.997 112 D HN 0.649 nan 8.370 nan 0.000 0.454 113 D N 1.577 121.942 120.400 -0.060 0.000 2.367 113 D HA -0.021 4.619 4.640 -0.000 0.000 0.255 113 D C 0.640 176.895 176.300 -0.076 0.000 1.300 113 D CA 0.150 54.119 54.000 -0.053 0.000 0.959 113 D CB 0.559 41.329 40.800 -0.050 0.000 1.064 113 D HN 0.118 nan 8.370 nan 0.000 0.509 114 E N 1.001 121.175 120.200 -0.044 0.000 2.401 114 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 114 E C 1.619 178.217 176.600 -0.004 0.000 1.023 114 E CA 0.594 56.979 56.400 -0.024 0.000 0.859 114 E CB 0.223 29.955 29.700 0.053 0.000 0.780 114 E HN 0.428 nan 8.360 nan 0.000 0.523 115 S N -0.078 115.613 115.700 -0.016 0.000 2.524 115 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 115 S C 1.377 175.949 174.600 -0.046 0.000 0.987 115 S CA -0.214 57.986 58.200 -0.001 0.000 0.909 115 S CB 0.302 63.508 63.200 0.011 0.000 0.781 115 S HN 0.083 nan 8.310 nan 0.000 0.521 116 R N 0.231 120.675 120.500 -0.093 0.000 2.690 116 R HA 0.465 4.805 4.340 -0.000 0.000 0.419 116 R C 1.052 177.224 176.300 -0.213 0.000 1.090 116 R CA 0.407 56.436 56.100 -0.118 0.000 1.064 116 R CB 0.444 30.700 30.300 -0.073 0.000 1.391 116 R HN 0.398 nan 8.270 nan 0.000 0.586 117 A N 0.686 123.294 122.820 -0.354 0.000 2.167 117 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 117 A C 1.222 178.460 177.584 -0.577 0.000 1.151 117 A CA 0.447 52.132 52.037 -0.586 0.000 0.735 117 A CB 0.067 18.384 19.000 -1.138 0.000 0.802 117 A HN 0.311 nan 8.150 nan 0.000 0.467 118 G N 0.181 108.747 108.800 -0.390 0.000 2.378 118 G HA2 0.479 4.439 3.960 -0.000 0.000 0.255 118 G HA3 0.479 4.439 3.960 -0.000 0.000 0.255 118 G C -0.096 174.652 174.900 -0.253 0.000 1.270 118 G CA -0.427 44.505 45.100 -0.280 0.000 0.876 118 G HN 0.475 nan 8.290 nan 0.000 0.521 119 R N 1.142 121.458 120.500 -0.307 0.000 2.795 119 R HA 0.580 4.920 4.340 -0.000 0.000 0.275 119 R C -0.910 175.329 176.300 -0.102 0.000 0.981 119 R CA -0.841 55.110 56.100 -0.249 0.000 0.917 119 R CB 2.497 32.547 30.300 -0.417 0.000 1.202 119 R HN 0.423 nan 8.270 nan 0.000 0.469 120 I N 1.775 122.346 120.570 0.001 0.000 2.466 120 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 120 I C -0.926 175.237 176.117 0.077 0.000 1.026 120 I CA -1.029 60.314 61.300 0.072 0.000 1.078 120 I CB 2.306 40.328 38.000 0.036 0.000 1.249 120 I HN 0.180 nan 8.210 nan 0.000 0.429 121 V N 4.799 124.798 119.914 0.141 0.000 2.483 121 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 121 V C -0.006 176.095 176.094 0.010 0.000 1.027 121 V CA -0.503 61.812 62.300 0.026 0.000 0.855 121 V CB 1.983 33.828 31.823 0.036 0.000 0.995 121 V HN 0.867 nan 8.190 nan 0.000 0.424 122 S N 4.423 120.053 115.700 -0.118 0.000 2.690 122 S HA 0.859 5.329 4.470 -0.000 0.000 0.291 122 S C -1.151 173.405 174.600 -0.073 0.000 1.138 122 S CA -0.558 57.665 58.200 0.038 0.000 1.013 122 S CB 1.666 64.829 63.200 -0.062 0.000 1.053 122 S HN 0.436 nan 8.310 nan 0.000 0.539 123 Y N -0.490 119.898 120.300 0.147 0.000 2.633 123 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 123 Y C 0.091 176.106 175.900 0.193 0.000 1.045 123 Y CA -1.042 57.140 58.100 0.138 0.000 1.098 123 Y CB 1.220 39.689 38.460 0.015 0.000 1.296 123 Y HN 0.634 nan 8.280 nan 0.000 0.494 124 D N -0.784 119.828 120.400 0.354 0.000 2.385 124 D HA 0.350 4.990 4.640 -0.000 0.000 0.254 124 D C 0.635 177.032 176.300 0.162 0.000 1.053 124 D CA -0.271 53.880 54.000 0.251 0.000 0.992 124 D CB 2.186 43.138 40.800 0.253 0.000 1.145 124 D HN 0.290 nan 8.370 nan 0.000 0.523 125 V N 0.627 120.604 119.914 0.107 0.000 3.129 125 V HA -0.085 4.035 4.120 -0.000 0.000 0.259 125 V C 1.891 178.018 176.094 0.054 0.000 1.116 125 V CA 0.944 63.283 62.300 0.066 0.000 1.127 125 V CB -0.261 31.589 31.823 0.046 0.000 0.742 125 V HN 0.551 nan 8.190 nan 0.000 0.474 126 V N -1.506 118.448 119.914 0.067 0.000 3.649 126 V HA 0.614 4.734 4.120 -0.000 0.000 0.275 126 V C 1.424 177.544 176.094 0.044 0.000 1.281 126 V CA 0.994 63.322 62.300 0.047 0.000 1.143 126 V CB -0.309 31.541 31.823 0.045 0.000 0.892 126 V HN 0.616 nan 8.190 nan 0.000 0.441 127 G N -0.654 108.186 108.800 0.067 0.000 2.179 127 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 127 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 127 G C 0.676 175.599 174.900 0.038 0.000 0.990 127 G CA -0.079 45.059 45.100 0.064 0.000 0.646 127 G HN 1.442 nan 8.290 nan 0.000 0.517 128 G N 0.266 109.070 108.800 0.006 0.000 2.554 128 G HA2 0.551 4.511 3.960 -0.000 0.000 0.238 128 G HA3 0.551 4.511 3.960 -0.000 0.000 0.238 128 G C 0.286 174.874 174.900 -0.519 0.000 1.259 128 G CA 0.417 45.382 45.100 -0.226 0.000 0.843 128 G HN 1.169 nan 8.290 nan 0.000 0.582 129 R N 0.190 120.097 120.500 -0.988 0.000 2.686 129 R HA 0.631 4.971 4.340 -0.000 0.000 0.286 129 R C -1.878 173.649 176.300 -1.289 0.000 0.969 129 R CA -1.012 54.411 56.100 -1.130 0.000 0.898 129 R CB 1.556 31.357 30.300 -0.832 0.000 1.183 129 R HN 0.465 nan 8.270 nan 0.000 0.456 130 Y N 0.156 120.210 120.300 -0.411 0.000 2.421 130 Y HA 0.277 4.827 4.550 -0.000 0.000 0.339 130 Y C -0.162 175.593 175.900 -0.241 0.000 0.996 130 Y CA -1.261 56.681 58.100 -0.264 0.000 1.046 130 Y CB 2.039 40.366 38.460 -0.221 0.000 1.226 130 Y HN 0.464 nan 8.280 nan 0.000 0.445 131 E N 2.754 122.926 120.200 -0.046 0.000 2.324 131 E HA 0.048 4.398 4.350 -0.000 0.000 0.271 131 E C 0.171 176.724 176.600 -0.079 0.000 1.028 131 E CA 0.188 56.558 56.400 -0.050 0.000 0.890 131 E CB 1.124 30.805 29.700 -0.032 0.000 1.004 131 E HN 0.738 nan 8.360 nan 0.000 0.431 132 E N 2.631 122.761 120.200 -0.117 0.000 2.024 132 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 132 E C 0.181 176.701 176.600 -0.134 0.000 0.974 132 E CA 0.553 56.846 56.400 -0.179 0.000 0.810 132 E CB -0.126 29.430 29.700 -0.241 0.000 0.775 132 E HN 0.618 nan 8.360 nan 0.000 0.453 133 R N -0.317 120.120 120.500 -0.105 0.000 3.188 133 R HA -0.208 4.132 4.340 -0.000 0.000 0.247 133 R C 0.166 176.401 176.300 -0.109 0.000 0.918 133 R CA 0.757 56.806 56.100 -0.086 0.000 0.629 133 R CB -2.506 27.759 30.300 -0.059 0.000 1.087 133 R HN 0.172 nan 8.270 nan 0.000 0.462 134 A N -0.492 122.219 122.820 -0.182 0.000 2.474 134 A HA 0.553 4.873 4.320 -0.000 0.000 0.221 134 A C 1.508 178.912 177.584 -0.301 0.000 1.298 134 A CA 0.845 52.730 52.037 -0.253 0.000 1.008 134 A CB 0.893 19.643 19.000 -0.415 0.000 1.217 134 A HN 1.501 nan 8.150 nan 0.000 0.553 135 G N -1.325 107.327 108.800 -0.245 0.000 2.339 135 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.209 135 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.209 135 G C 0.098 174.798 174.900 -0.333 0.000 1.015 135 G CA 0.486 45.471 45.100 -0.191 0.000 0.635 135 G HN 1.730 nan 8.290 nan 0.000 0.499 136 Y N -1.538 118.548 120.300 -0.358 0.000 2.705 136 Y HA 0.893 5.443 4.550 -0.000 0.000 0.332 136 Y C -0.706 175.196 175.900 0.002 0.000 1.221 136 Y CA -1.088 56.882 58.100 -0.217 0.000 1.059 136 Y CB 0.926 39.158 38.460 -0.380 0.000 1.298 136 Y HN 0.651 nan 8.280 nan 0.000 0.459 137 H N 0.262 119.392 119.070 0.100 0.000 2.987 137 H HA 0.826 5.382 4.556 -0.000 0.000 0.316 137 H C -1.908 173.497 175.328 0.128 0.000 1.380 137 H CA -0.089 55.996 56.048 0.062 0.000 1.160 137 H CB 1.826 31.581 29.762 -0.011 0.000 1.865 137 H HN 1.245 nan 8.280 nan 0.000 0.521 138 A N 1.320 123.894 122.820 -0.411 0.000 2.606 138 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 138 A C -1.336 176.126 177.584 -0.204 0.000 1.082 138 A CA -0.053 51.888 52.037 -0.160 0.000 0.685 138 A CB 1.072 20.032 19.000 -0.067 0.000 1.284 138 A HN 1.238 nan 8.150 nan 0.000 0.408 139 V N -1.751 118.146 119.914 -0.027 0.000 3.049 139 V HA 1.024 5.144 4.120 -0.000 0.000 0.309 139 V C 0.121 176.232 176.094 0.030 0.000 1.148 139 V CA 0.086 62.393 62.300 0.012 0.000 0.990 139 V CB 0.996 32.870 31.823 0.085 0.000 1.039 139 V HN 2.945 nan 8.190 nan 0.000 0.430 140 G N 2.159 110.977 108.800 0.029 0.000 2.479 140 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 140 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 140 G C 0.513 175.434 174.900 0.035 0.000 1.295 140 G CA 0.295 45.418 45.100 0.038 0.000 0.922 140 G HN 2.309 nan 8.290 nan 0.000 0.582 141 S N -1.177 114.551 115.700 0.047 0.000 2.402 141 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 141 S C 2.216 176.885 174.600 0.114 0.000 1.030 141 S CA 2.200 60.438 58.200 0.063 0.000 1.003 141 S CB -0.190 63.048 63.200 0.063 0.000 0.813 141 S HN 2.168 nan 8.310 nan 0.000 0.477 142 G N 0.988 109.867 108.800 0.131 0.000 3.088 142 G HA2 0.189 4.149 3.960 -0.000 0.000 0.217 142 G HA3 0.189 4.149 3.960 -0.000 0.000 0.217 142 G C 1.365 176.377 174.900 0.188 0.000 1.159 142 G CA 0.434 45.687 45.100 0.254 0.000 0.760 142 G HN 0.675 nan 8.290 nan 0.000 0.550 143 S N 0.640 116.374 115.700 0.056 0.000 2.387 143 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 143 S C 2.215 176.775 174.600 -0.067 0.000 1.035 143 S CA 0.796 58.989 58.200 -0.013 0.000 1.014 143 S CB -0.360 62.802 63.200 -0.064 0.000 0.836 143 S HN 0.125 nan 8.310 nan 0.000 0.466 144 L N 0.483 121.606 121.223 -0.166 0.000 2.013 144 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 144 L C 2.363 179.049 176.870 -0.307 0.000 1.073 144 L CA 2.030 56.680 54.840 -0.317 0.000 0.753 144 L CB -1.337 40.387 42.059 -0.557 0.000 0.890 144 L HN 0.385 nan 8.230 nan 0.000 0.432 145 F N -0.293 119.649 119.950 -0.013 0.000 2.163 145 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 145 F C 2.593 178.385 175.800 -0.013 0.000 1.094 145 F CA 0.928 58.921 58.000 -0.011 0.000 1.290 145 F CB -0.902 38.090 39.000 -0.015 0.000 1.017 145 F HN 0.113 nan 8.300 nan 0.000 0.483 146 A N 0.480 123.399 122.820 0.166 0.000 1.902 146 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 146 A C 2.213 179.806 177.584 0.015 0.000 1.181 146 A CA 1.577 53.663 52.037 0.081 0.000 0.623 146 A CB -0.592 18.448 19.000 0.067 0.000 0.818 146 A HN 0.303 nan 8.150 nan 0.000 0.443 147 K N -0.145 120.265 120.400 0.017 0.000 2.097 147 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 147 K C 2.244 178.859 176.600 0.026 0.000 1.050 147 K CA 1.431 57.752 56.287 0.056 0.000 0.938 147 K CB -0.178 32.374 32.500 0.086 0.000 0.718 147 K HN 0.421 nan 8.250 nan 0.000 0.442 148 S N 0.818 116.528 115.700 0.017 0.000 2.406 148 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 148 S C 2.019 176.626 174.600 0.013 0.000 1.020 148 S CA 0.994 59.208 58.200 0.023 0.000 0.965 148 S CB -0.024 63.190 63.200 0.024 0.000 0.798 148 S HN 0.397 nan 8.310 nan 0.000 0.488 149 A N 1.618 124.444 122.820 0.010 0.000 1.872 149 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 149 A C 1.938 179.477 177.584 -0.075 0.000 1.187 149 A CA 0.984 53.022 52.037 0.000 0.000 0.614 149 A CB -0.655 18.363 19.000 0.031 0.000 0.826 149 A HN 0.364 nan 8.150 nan 0.000 0.442 150 L N 0.253 121.356 121.223 -0.200 0.000 2.079 150 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 150 L C 2.282 178.900 176.870 -0.420 0.000 1.081 150 L CA 2.135 56.707 54.840 -0.445 0.000 0.752 150 L CB -1.042 40.413 42.059 -1.006 0.000 0.896 150 L HN 0.519 nan 8.230 nan 0.000 0.433 151 K N -0.846 119.410 120.400 -0.240 0.000 2.281 151 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 151 K C 1.731 178.362 176.600 0.052 0.000 1.046 151 K CA 1.041 57.347 56.287 0.031 0.000 0.938 151 K CB 0.260 32.825 32.500 0.109 0.000 0.737 151 K HN 0.168 nan 8.250 nan 0.000 0.458 152 K N 0.013 120.419 120.400 0.010 0.000 2.329 152 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 152 K C 1.920 178.536 176.600 0.026 0.000 1.085 152 K CA 0.693 56.998 56.287 0.029 0.000 0.961 152 K CB 0.327 32.840 32.500 0.023 0.000 0.971 152 K HN 0.326 nan 8.250 nan 0.000 0.502 153 I N -2.305 118.271 120.570 0.009 0.000 3.860 153 I HA 0.164 4.334 4.170 -0.000 0.000 0.319 153 I C 0.430 176.566 176.117 0.031 0.000 1.279 153 I CA -0.484 60.823 61.300 0.011 0.000 1.220 153 I CB -0.088 37.912 38.000 0.000 0.000 1.027 153 I HN -0.178 nan 8.210 nan 0.000 0.428 154 Y N 2.500 122.748 120.300 -0.086 0.000 2.319 154 Y HA 0.452 5.002 4.550 -0.000 0.000 0.328 154 Y C -0.292 175.624 175.900 0.027 0.000 1.133 154 Y CA -0.249 57.822 58.100 -0.047 0.000 1.265 154 Y CB 1.000 39.396 38.460 -0.106 0.000 1.218 154 Y HN 0.037 nan 8.280 nan 0.000 0.508 155 S N 8.487 123.714 115.700 -0.788 0.000 2.596 155 S HA 0.360 4.830 4.470 -0.000 0.000 0.318 155 S C -2.791 171.311 174.600 -0.831 0.000 1.097 155 S CA -1.371 56.485 58.200 -0.574 0.000 1.080 155 S CB 1.351 64.383 63.200 -0.279 0.000 0.991 155 S HN 0.525 nan 8.310 nan 0.000 0.471 156 P HA 0.090 nan 4.420 nan 0.000 0.268 156 P C -0.333 176.922 177.300 -0.075 0.000 1.205 156 P CA 0.331 63.343 63.100 -0.146 0.000 0.771 156 P CB 0.262 32.016 31.700 0.090 0.000 0.858 157 D N -1.035 119.381 120.400 0.027 0.000 2.911 157 D HA -0.134 4.506 4.640 -0.000 0.000 0.227 157 D C 0.496 176.818 176.300 0.037 0.000 1.164 157 D CA 1.091 55.123 54.000 0.053 0.000 0.782 157 D CB -1.276 39.546 40.800 0.037 0.000 1.094 157 D HN 0.606 nan 8.370 nan 0.000 0.425 158 S N 0.499 116.199 115.700 -0.001 0.000 2.626 158 S HA 0.279 4.749 4.470 -0.000 0.000 0.257 158 S C 0.398 175.033 174.600 0.059 0.000 1.288 158 S CA -0.633 57.555 58.200 -0.020 0.000 0.980 158 S CB 1.951 65.087 63.200 -0.106 0.000 0.975 158 S HN 0.270 nan 8.310 nan 0.000 0.577 159 D N -1.041 119.360 120.400 0.003 0.000 2.432 159 D HA 0.175 4.815 4.640 -0.000 0.000 0.258 159 D C 0.791 176.990 176.300 -0.167 0.000 1.146 159 D CA -0.650 53.358 54.000 0.012 0.000 1.015 159 D CB 0.744 41.539 40.800 -0.008 0.000 1.107 159 D HN 0.748 nan 8.370 nan 0.000 0.529 160 E N -0.363 119.679 120.200 -0.263 0.000 2.058 160 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 160 E C 1.606 177.978 176.600 -0.380 0.000 0.997 160 E CA 1.437 57.453 56.400 -0.640 0.000 0.801 160 E CB 0.058 29.564 29.700 -0.325 0.000 0.746 160 E HN 0.516 nan 8.360 nan 0.000 0.450 161 E N -0.108 119.974 120.200 -0.197 0.000 2.085 161 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 161 E C 1.912 178.436 176.600 -0.127 0.000 0.994 161 E CA 2.145 58.465 56.400 -0.133 0.000 0.801 161 E CB -0.412 29.237 29.700 -0.086 0.000 0.743 161 E HN 0.172 nan 8.360 nan 0.000 0.453 162 T N -0.019 114.459 114.554 -0.127 0.000 2.777 162 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 162 T C 1.781 176.421 174.700 -0.100 0.000 1.040 162 T CA 1.391 63.430 62.100 -0.101 0.000 1.141 162 T CB -0.475 68.338 68.868 -0.092 0.000 0.868 162 T HN 0.360 nan 8.240 nan 0.000 0.444 163 A N 1.137 123.866 122.820 -0.152 0.000 1.902 163 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 163 A C 2.298 179.845 177.584 -0.062 0.000 1.181 163 A CA 1.136 53.119 52.037 -0.090 0.000 0.623 163 A CB -0.897 17.983 19.000 -0.200 0.000 0.818 163 A HN 0.452 nan 8.150 nan 0.000 0.443 164 L N -1.216 119.930 121.223 -0.129 0.000 2.083 164 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 164 L C 2.831 179.680 176.870 -0.034 0.000 1.083 164 L CA 1.693 56.491 54.840 -0.069 0.000 0.752 164 L CB -0.307 41.698 42.059 -0.090 0.000 0.899 164 L HN 0.464 nan 8.230 nan 0.000 0.433 165 R N -0.280 120.191 120.500 -0.047 0.000 2.075 165 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 165 R C 2.313 178.606 176.300 -0.012 0.000 1.126 165 R CA 1.306 57.385 56.100 -0.035 0.000 0.963 165 R CB -0.218 30.053 30.300 -0.049 0.000 0.858 165 R HN 0.340 nan 8.270 nan 0.000 0.435 166 A N 0.599 123.419 122.820 -0.000 0.000 1.933 166 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 166 A C 2.284 179.893 177.584 0.041 0.000 1.175 166 A CA 1.632 53.684 52.037 0.025 0.000 0.628 166 A CB -0.681 18.355 19.000 0.059 0.000 0.814 166 A HN 0.531 nan 8.150 nan 0.000 0.444 167 A N -0.131 122.720 122.820 0.052 0.000 1.858 167 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 167 A C 1.943 179.565 177.584 0.063 0.000 1.190 167 A CA 1.712 53.788 52.037 0.064 0.000 0.617 167 A CB -0.607 18.436 19.000 0.073 0.000 0.827 167 A HN 0.384 nan 8.150 nan 0.000 0.443 168 I N 0.098 120.700 120.570 0.053 0.000 2.361 168 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 168 I C 2.328 178.504 176.117 0.098 0.000 1.133 168 I CA 1.749 63.092 61.300 0.071 0.000 1.413 168 I CB -0.426 37.602 38.000 0.047 0.000 1.073 168 I HN 0.568 nan 8.210 nan 0.000 0.424 169 E N 0.120 120.359 120.200 0.065 0.000 2.072 169 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 169 E C 2.365 179.039 176.600 0.123 0.000 0.982 169 E CA 1.413 57.861 56.400 0.080 0.000 0.803 169 E CB -0.004 29.710 29.700 0.023 0.000 0.755 169 E HN 0.566 nan 8.360 nan 0.000 0.453 170 S N 0.656 116.403 115.700 0.078 0.000 2.382 170 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 170 S C 2.087 176.741 174.600 0.090 0.000 1.027 170 S CA 0.868 59.108 58.200 0.067 0.000 0.991 170 S CB -0.567 62.646 63.200 0.021 0.000 0.823 170 S HN 0.298 nan 8.310 nan 0.000 0.469 171 L N -0.605 120.676 121.223 0.097 0.000 2.141 171 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 171 L C 2.621 179.541 176.870 0.084 0.000 1.094 171 L CA 1.624 56.517 54.840 0.088 0.000 0.763 171 L CB -0.606 41.508 42.059 0.091 0.000 0.908 171 L HN 0.338 nan 8.230 nan 0.000 0.437 172 Y N 0.955 121.265 120.300 0.016 0.000 2.163 172 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 172 Y C 2.381 178.273 175.900 -0.014 0.000 1.136 172 Y CA 1.620 59.722 58.100 0.004 0.000 1.147 172 Y CB -0.078 38.387 38.460 0.007 0.000 0.987 172 Y HN 0.173 nan 8.280 nan 0.000 0.509 173 D N -0.046 120.418 120.400 0.108 0.000 2.178 173 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 173 D C 2.170 178.420 176.300 -0.083 0.000 0.980 173 D CA 1.242 55.256 54.000 0.024 0.000 0.842 173 D CB -0.244 40.613 40.800 0.095 0.000 0.948 173 D HN 0.505 nan 8.370 nan 0.000 0.472 174 A N 1.149 123.952 122.820 -0.029 0.000 1.873 174 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 174 A C 2.318 179.799 177.584 -0.172 0.000 1.186 174 A CA 1.903 53.925 52.037 -0.026 0.000 0.616 174 A CB -0.611 18.429 19.000 0.067 0.000 0.823 174 A HN 0.220 nan 8.150 nan 0.000 0.442 175 A N -0.539 122.171 122.820 -0.183 0.000 2.067 175 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 175 A C 1.752 179.153 177.584 -0.305 0.000 1.158 175 A CA 1.946 53.849 52.037 -0.223 0.000 0.661 175 A CB -0.533 18.334 19.000 -0.221 0.000 0.801 175 A HN 0.485 nan 8.150 nan 0.000 0.452 176 D N -0.283 119.892 120.400 -0.375 0.000 2.183 176 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 176 D C 0.825 176.918 176.300 -0.344 0.000 0.969 176 D CA 1.244 55.032 54.000 -0.352 0.000 0.842 176 D CB 0.023 40.633 40.800 -0.317 0.000 0.957 176 D HN 0.419 nan 8.370 nan 0.000 0.484 177 D N -0.926 119.164 120.400 -0.518 0.000 2.449 177 D HA 0.043 4.683 4.640 -0.000 0.000 0.210 177 D C -0.373 175.534 176.300 -0.656 0.000 1.094 177 D CA 0.040 53.597 54.000 -0.737 0.000 0.846 177 D CB 0.693 40.626 40.800 -1.445 0.000 1.003 177 D HN 0.166 nan 8.370 nan 0.000 0.504 178 D N 0.273 120.409 120.400 -0.439 0.000 2.469 178 D HA 0.061 4.701 4.640 -0.000 0.000 0.251 178 D C 1.133 177.365 176.300 -0.113 0.000 1.173 178 D CA -0.448 53.447 54.000 -0.174 0.000 0.882 178 D CB 1.341 42.132 40.800 -0.015 0.000 1.129 178 D HN -0.199 nan 8.370 nan 0.000 0.549 179 S N 2.332 117.981 115.700 -0.084 0.000 2.493 179 S HA -0.128 4.342 4.470 -0.000 0.000 0.243 179 S C 1.691 176.265 174.600 -0.042 0.000 0.991 179 S CA 0.643 58.803 58.200 -0.067 0.000 0.957 179 S CB -0.110 63.060 63.200 -0.050 0.000 0.756 179 S HN 0.448 nan 8.310 nan 0.000 0.521 180 A N 0.527 123.334 122.820 -0.023 0.000 2.251 180 A HA 0.307 4.627 4.320 -0.000 0.000 0.209 180 A C 1.971 179.552 177.584 -0.005 0.000 1.187 180 A CA 0.718 52.751 52.037 -0.006 0.000 0.823 180 A CB -0.464 18.544 19.000 0.013 0.000 0.846 180 A HN 0.496 nan 8.150 nan 0.000 0.486 181 T N -0.694 113.847 114.554 -0.021 0.000 2.980 181 T HA 0.427 4.777 4.350 -0.000 0.000 0.239 181 T C 0.981 175.661 174.700 -0.033 0.000 1.011 181 T CA 1.006 63.095 62.100 -0.017 0.000 1.171 181 T CB -0.157 68.701 68.868 -0.016 0.000 0.873 181 T HN 1.462 nan 8.240 nan 0.000 0.431 182 G N 1.112 109.873 108.800 -0.064 0.000 3.399 182 G HA2 0.206 4.166 3.960 -0.000 0.000 0.685 182 G HA3 0.206 4.166 3.960 -0.000 0.000 0.685 182 G C 0.095 174.956 174.900 -0.065 0.000 0.952 182 G CA -0.489 44.571 45.100 -0.067 0.000 0.793 182 G HN 0.633 nan 8.290 nan 0.000 0.492 183 G N 2.330 111.073 108.800 -0.095 0.000 2.510 183 G HA2 0.816 4.776 3.960 -0.000 0.000 0.280 183 G HA3 0.816 4.776 3.960 -0.000 0.000 0.280 183 G C -1.938 172.963 174.900 0.001 0.000 1.386 183 G CA -0.821 44.241 45.100 -0.063 0.000 1.047 183 G HN 0.698 nan 8.290 nan 0.000 0.527 184 P HA 0.127 nan 4.420 nan 0.000 0.265 184 P C -0.894 176.389 177.300 -0.028 0.000 1.193 184 P CA 0.130 63.279 63.100 0.081 0.000 0.765 184 P CB 0.712 32.570 31.700 0.262 0.000 0.823 185 D N 3.285 123.567 120.400 -0.196 0.000 2.493 185 D HA 0.104 4.744 4.640 -0.000 0.000 0.235 185 D C 0.987 177.157 176.300 -0.216 0.000 1.117 185 D CA -0.236 53.660 54.000 -0.173 0.000 0.930 185 D CB 0.260 40.952 40.800 -0.181 0.000 1.010 185 D HN 0.225 nan 8.370 nan 0.000 0.514 186 L N 1.791 122.974 121.223 -0.067 0.000 2.456 186 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 186 L C 1.988 178.849 176.870 -0.015 0.000 1.148 186 L CA 0.646 55.490 54.840 0.007 0.000 0.825 186 L CB -0.308 41.796 42.059 0.075 0.000 0.937 186 L HN 0.283 nan 8.230 nan 0.000 0.450 187 T N -0.269 114.259 114.554 -0.043 0.000 2.857 187 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 187 T C 1.870 176.543 174.700 -0.045 0.000 1.048 187 T CA 1.198 63.278 62.100 -0.033 0.000 1.139 187 T CB 0.032 68.880 68.868 -0.032 0.000 0.874 187 T HN 0.360 nan 8.240 nan 0.000 0.455 188 R N -0.127 120.322 120.500 -0.086 0.000 2.437 188 R HA 0.354 4.694 4.340 -0.000 0.000 0.257 188 R C 1.116 177.348 176.300 -0.112 0.000 0.927 188 R CA 0.231 56.281 56.100 -0.083 0.000 1.078 188 R CB 0.771 31.019 30.300 -0.088 0.000 1.161 188 R HN 0.294 nan 8.270 nan 0.000 0.529 189 G N 2.251 110.940 108.800 -0.184 0.000 2.324 189 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.292 189 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.292 189 G C -0.165 174.464 174.900 -0.450 0.000 1.079 189 G CA -0.010 44.963 45.100 -0.211 0.000 1.026 189 G HN 0.249 nan 8.290 nan 0.000 0.506 190 I N 0.056 120.148 120.570 -0.796 0.000 2.418 190 I HA 0.586 4.756 4.170 -0.000 0.000 0.287 190 I C -0.191 175.482 176.117 -0.739 0.000 1.008 190 I CA -1.146 59.843 61.300 -0.519 0.000 1.104 190 I CB 1.392 39.243 38.000 -0.248 0.000 1.264 190 I HN 0.128 nan 8.210 nan 0.000 0.438 191 Y N 5.053 125.359 120.300 0.009 0.000 2.634 191 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 191 Y C -2.466 173.444 175.900 0.016 0.000 1.058 191 Y CA -3.207 54.904 58.100 0.018 0.000 1.081 191 Y CB 0.212 38.683 38.460 0.019 0.000 1.295 191 Y HN 0.342 nan 8.280 nan 0.000 0.487 192 P HA 0.035 nan 4.420 nan 0.000 0.269 192 P C -0.249 177.113 177.300 0.104 0.000 1.211 192 P CA 0.126 63.293 63.100 0.113 0.000 0.781 192 P CB 0.399 32.165 31.700 0.110 0.000 0.877 193 T N -1.205 113.390 114.554 0.068 0.000 2.952 193 T HA 0.844 5.194 4.350 -0.000 0.000 0.286 193 T C -0.635 174.103 174.700 0.064 0.000 1.024 193 T CA -0.770 61.365 62.100 0.058 0.000 1.029 193 T CB 1.663 70.544 68.868 0.022 0.000 1.094 193 T HN 0.470 nan 8.240 nan 0.000 0.515 194 A N 0.592 123.457 122.820 0.076 0.000 2.606 194 A HA 0.758 5.078 4.320 -0.000 0.000 0.293 194 A C -1.416 176.216 177.584 0.082 0.000 1.082 194 A CA -0.799 51.284 52.037 0.076 0.000 0.685 194 A CB 1.700 20.738 19.000 0.062 0.000 1.284 194 A HN 0.996 nan 8.150 nan 0.000 0.408 195 V N 1.045 120.995 119.914 0.061 0.000 2.760 195 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 195 V C -0.218 175.907 176.094 0.051 0.000 1.077 195 V CA -0.035 62.269 62.300 0.008 0.000 0.910 195 V CB 2.318 34.111 31.823 -0.049 0.000 1.008 195 V HN 1.299 nan 8.190 nan 0.000 0.424 196 T N 2.598 117.177 114.554 0.042 0.000 2.856 196 T HA 0.857 5.207 4.350 -0.000 0.000 0.283 196 T C -0.809 173.931 174.700 0.067 0.000 1.008 196 T CA -0.586 61.586 62.100 0.119 0.000 0.997 196 T CB 1.697 70.655 68.868 0.151 0.000 0.992 196 T HN 0.388 nan 8.240 nan 0.000 0.454 197 I N 1.891 122.519 120.570 0.096 0.000 2.498 197 I HA 0.624 4.794 4.170 -0.000 0.000 0.290 197 I C 0.154 176.286 176.117 0.026 0.000 1.032 197 I CA -0.648 60.670 61.300 0.030 0.000 1.073 197 I CB 2.334 40.378 38.000 0.072 0.000 1.251 197 I HN 0.822 nan 8.210 nan 0.000 0.426 198 T N 1.971 116.458 114.554 -0.112 0.000 2.647 198 T HA 0.153 4.503 4.350 -0.000 0.000 0.295 198 T C 0.460 174.703 174.700 -0.762 0.000 1.126 198 T CA -0.149 61.783 62.100 -0.280 0.000 1.040 198 T CB 1.685 70.486 68.868 -0.111 0.000 1.472 198 T HN 0.613 nan 8.240 nan 0.000 0.500 199 Q N 0.542 119.802 119.800 -0.900 0.000 2.217 199 Q HA -0.011 4.329 4.340 -0.000 0.000 0.209 199 Q C 1.762 177.625 176.000 -0.228 0.000 0.988 199 Q CA 2.649 58.027 55.803 -0.708 0.000 0.878 199 Q CB -0.605 27.971 28.738 -0.271 0.000 0.909 199 Q HN 0.662 nan 8.270 nan 0.000 0.424 200 A N -1.308 121.389 122.820 -0.205 0.000 2.218 200 A HA 0.508 4.828 4.320 -0.000 0.000 0.209 200 A C 0.929 178.358 177.584 -0.259 0.000 1.168 200 A CA 0.781 52.734 52.037 -0.139 0.000 0.804 200 A CB -0.303 18.638 19.000 -0.099 0.000 0.834 200 A HN 0.584 nan 8.150 nan 0.000 0.482 201 G N -2.062 106.478 108.800 -0.433 0.000 2.422 201 G HA2 0.454 4.414 3.960 -0.000 0.000 0.607 201 G HA3 0.454 4.414 3.960 -0.000 0.000 0.607 201 G C -0.248 174.433 174.900 -0.364 0.000 1.270 201 G CA -0.379 44.309 45.100 -0.687 0.000 0.992 201 G HN 1.467 nan 8.290 nan 0.000 0.499 202 A N -0.728 121.899 122.820 -0.322 0.000 2.289 202 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 202 A C 0.122 177.599 177.584 -0.178 0.000 1.208 202 A CA -0.053 51.873 52.037 -0.185 0.000 0.845 202 A CB 1.060 19.975 19.000 -0.143 0.000 1.125 202 A HN 1.858 nan 8.150 nan 0.000 0.517 203 V N 3.381 123.208 119.914 -0.145 0.000 2.823 203 V HA 0.321 4.441 4.120 -0.000 0.000 0.312 203 V C -0.387 175.621 176.094 -0.143 0.000 1.072 203 V CA -0.871 61.356 62.300 -0.121 0.000 0.937 203 V CB 1.839 33.633 31.823 -0.049 0.000 1.013 203 V HN 0.894 nan 8.190 nan 0.000 0.430 204 H N 2.067 121.137 119.070 -0.000 0.000 2.742 204 H HA 0.317 4.873 4.556 -0.000 0.000 0.302 204 H C -0.265 175.062 175.328 -0.001 0.000 1.069 204 H CA -0.154 55.894 56.048 0.000 0.000 1.446 204 H CB 1.683 31.441 29.762 -0.006 0.000 1.462 204 H HN 0.380 nan 8.280 nan 0.000 0.499 205 V N 4.151 124.133 119.914 0.113 0.000 2.585 205 V HA -0.081 4.039 4.120 -0.000 0.000 0.296 205 V C 0.950 177.077 176.094 0.055 0.000 1.035 205 V CA -0.173 62.163 62.300 0.060 0.000 1.084 205 V CB 0.670 32.517 31.823 0.039 0.000 0.953 205 V HN 0.869 nan 8.190 nan 0.000 0.483 206 S N 3.232 118.948 115.700 0.027 0.000 2.568 206 S HA 0.046 4.516 4.470 -0.000 0.000 0.282 206 S C 1.007 175.604 174.600 -0.005 0.000 1.338 206 S CA 0.124 58.331 58.200 0.011 0.000 1.045 206 S CB 0.489 63.687 63.200 -0.003 0.000 0.873 206 S HN 0.944 nan 8.310 nan 0.000 0.516 207 E N 0.888 121.088 120.200 -0.001 0.000 2.516 207 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 207 E C 1.090 177.650 176.600 -0.067 0.000 1.069 207 E CA 0.934 57.334 56.400 -0.001 0.000 0.876 207 E CB -0.226 29.503 29.700 0.049 0.000 0.843 207 E HN 0.873 nan 8.360 nan 0.000 0.530 208 E N 0.507 120.670 120.200 -0.063 0.000 2.170 208 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 208 E C 1.562 178.089 176.600 -0.122 0.000 0.981 208 E CA 1.266 57.611 56.400 -0.091 0.000 0.830 208 E CB 0.210 29.878 29.700 -0.053 0.000 0.775 208 E HN 0.256 nan 8.360 nan 0.000 0.470 209 T N 0.529 115.027 114.554 -0.092 0.000 2.896 209 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 209 T C 2.244 176.870 174.700 -0.122 0.000 1.050 209 T CA 1.639 63.685 62.100 -0.090 0.000 1.140 209 T CB -0.288 68.547 68.868 -0.055 0.000 0.877 209 T HN 0.349 nan 8.240 nan 0.000 0.457 210 T N 0.400 114.876 114.554 -0.131 0.000 2.812 210 T HA -0.080 4.270 4.350 -0.000 0.000 0.264 210 T C 2.259 176.741 174.700 -0.364 0.000 1.042 210 T CA 1.493 63.509 62.100 -0.141 0.000 1.140 210 T CB -0.684 68.161 68.868 -0.040 0.000 0.870 210 T HN 0.293 nan 8.240 nan 0.000 0.445 211 S N 1.277 116.597 115.700 -0.634 0.000 2.359 211 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 211 S C 2.210 176.486 174.600 -0.539 0.000 1.035 211 S CA 1.841 59.350 58.200 -1.151 0.000 1.018 211 S CB -0.653 62.054 63.200 -0.823 0.000 0.876 211 S HN 0.706 nan 8.310 nan 0.000 0.448 212 E N 0.289 120.308 120.200 -0.303 0.000 2.051 212 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 212 E C 2.209 178.723 176.600 -0.142 0.000 0.991 212 E CA 1.421 57.716 56.400 -0.175 0.000 0.799 212 E CB -0.296 29.330 29.700 -0.124 0.000 0.748 212 E HN 0.600 nan 8.360 nan 0.000 0.449 213 L N 0.439 121.581 121.223 -0.136 0.000 2.083 213 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 213 L C 2.695 179.518 176.870 -0.079 0.000 1.083 213 L CA 1.070 55.854 54.840 -0.093 0.000 0.752 213 L CB -0.458 41.559 42.059 -0.070 0.000 0.899 213 L HN 0.220 nan 8.230 nan 0.000 0.433 214 A N -0.029 122.744 122.820 -0.079 0.000 1.855 214 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 214 A C 2.296 179.875 177.584 -0.009 0.000 1.191 214 A CA 1.490 53.538 52.037 0.018 0.000 0.613 214 A CB -0.443 18.668 19.000 0.184 0.000 0.829 214 A HN 0.202 nan 8.150 nan 0.000 0.442 215 R N -0.455 120.027 120.500 -0.029 0.000 2.117 215 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 215 R C 2.335 178.602 176.300 -0.056 0.000 1.143 215 R CA 1.885 57.973 56.100 -0.020 0.000 0.968 215 R CB -0.599 29.680 30.300 -0.035 0.000 0.863 215 R HN 0.676 nan 8.270 nan 0.000 0.444 216 R N 0.082 120.535 120.500 -0.077 0.000 2.062 216 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 216 R C 1.903 178.128 176.300 -0.125 0.000 1.136 216 R CA 1.536 57.584 56.100 -0.087 0.000 0.948 216 R CB -0.226 30.026 30.300 -0.081 0.000 0.845 216 R HN 0.090 nan 8.270 nan 0.000 0.430 217 I N 0.824 121.292 120.570 -0.169 0.000 2.208 217 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 217 I C 2.433 178.307 176.117 -0.404 0.000 1.097 217 I CA 1.131 62.253 61.300 -0.296 0.000 1.363 217 I CB -1.065 36.704 38.000 -0.384 0.000 1.051 217 I HN 0.110 nan 8.210 nan 0.000 0.413 218 V N 1.503 121.221 119.914 -0.327 0.000 2.287 218 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 218 V C 2.872 178.889 176.094 -0.129 0.000 1.053 218 V CA 1.941 64.105 62.300 -0.228 0.000 1.027 218 V CB -1.128 30.669 31.823 -0.044 0.000 0.646 218 V HN 0.476 nan 8.190 nan 0.000 0.447 219 A N -0.422 122.340 122.820 -0.097 0.000 1.902 219 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 219 A C 2.156 179.698 177.584 -0.070 0.000 1.181 219 A CA 1.908 53.907 52.037 -0.063 0.000 0.623 219 A CB -0.504 18.465 19.000 -0.051 0.000 0.818 219 A HN 0.634 nan 8.150 nan 0.000 0.443 220 E N -0.782 119.360 120.200 -0.097 0.000 2.110 220 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 220 E C 2.274 178.830 176.600 -0.074 0.000 0.988 220 E CA 0.958 57.309 56.400 -0.083 0.000 0.804 220 E CB -0.090 29.552 29.700 -0.097 0.000 0.745 220 E HN 0.333 nan 8.360 nan 0.000 0.458 221 R N -0.025 120.413 120.500 -0.103 0.000 2.075 221 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 221 R C 2.320 178.613 176.300 -0.012 0.000 1.114 221 R CA 0.998 57.068 56.100 -0.051 0.000 0.972 221 R CB -0.997 29.273 30.300 -0.050 0.000 0.869 221 R HN 0.133 nan 8.270 nan 0.000 0.437 222 T N 1.313 115.856 114.554 -0.018 0.000 2.849 222 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 222 T C 1.211 175.909 174.700 -0.004 0.000 1.066 222 T CA 0.923 63.023 62.100 0.000 0.000 1.130 222 T CB -0.075 68.793 68.868 -0.001 0.000 0.864 222 T HN 0.330 nan 8.240 nan 0.000 0.481 223 E N 1.580 121.772 120.200 -0.015 0.000 2.322 223 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 223 E C -0.236 176.360 176.600 -0.007 0.000 1.198 223 E CA -0.232 56.161 56.400 -0.012 0.000 1.132 223 E CB -0.167 29.521 29.700 -0.019 0.000 1.213 223 E HN 0.281 nan 8.360 nan 0.000 0.450 224 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 224 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 224 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 224 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481