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_N 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 0.048 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2 T N 2.489 117.073 114.554 0.050 0.000 3.071 2 T HA 0.660 5.010 4.350 -0.000 0.000 0.311 2 T C -0.970 173.766 174.700 0.061 0.000 1.042 2 T CA -0.470 61.664 62.100 0.057 0.000 1.028 2 T CB 0.810 69.715 68.868 0.062 0.000 1.068 2 T HN 0.483 nan 8.240 nan 0.000 0.451 3 I N 2.697 123.307 120.570 0.066 0.000 2.498 3 I HA 0.674 4.844 4.170 -0.000 0.000 0.290 3 I C -0.645 175.523 176.117 0.085 0.000 1.032 3 I CA -1.074 60.275 61.300 0.081 0.000 1.073 3 I CB 2.092 40.149 38.000 0.095 0.000 1.251 3 I HN 0.319 nan 8.210 nan 0.000 0.426 4 V N 5.752 125.723 119.914 0.096 0.000 2.769 4 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 4 V C -0.854 175.322 176.094 0.137 0.000 1.061 4 V CA -0.292 62.072 62.300 0.107 0.000 0.931 4 V CB 1.942 33.820 31.823 0.091 0.000 1.010 4 V HN 0.800 nan 8.190 nan 0.000 0.433 5 A N 6.109 129.029 122.820 0.166 0.000 2.374 5 A HA 0.907 5.227 4.320 -0.000 0.000 0.305 5 A C -1.675 176.024 177.584 0.192 0.000 1.053 5 A CA -0.478 51.666 52.037 0.179 0.000 0.726 5 A CB 1.407 20.519 19.000 0.188 0.000 1.229 5 A HN 0.769 nan 8.150 nan 0.000 0.431 6 L N 0.962 122.312 121.223 0.213 0.000 2.401 6 L HA 0.631 4.971 4.340 -0.000 0.000 0.266 6 L C 0.344 177.415 176.870 0.334 0.000 0.991 6 L CA 0.008 55.008 54.840 0.267 0.000 0.818 6 L CB 2.535 44.788 42.059 0.323 0.000 1.321 6 L HN 0.690 nan 8.230 nan 0.000 0.413 7 T N 2.052 116.808 114.554 0.337 0.000 2.867 7 T HA 0.704 5.054 4.350 -0.000 0.000 0.282 7 T C -1.218 173.749 174.700 0.446 0.000 1.000 7 T CA -0.084 62.183 62.100 0.278 0.000 1.042 7 T CB 0.588 69.555 68.868 0.166 0.000 0.973 7 T HN 0.479 nan 8.240 nan 0.000 0.465 8 Y N 0.598 120.994 120.300 0.161 0.000 2.705 8 Y HA 0.616 5.166 4.550 -0.000 0.000 0.332 8 Y C 0.921 176.872 175.900 0.084 0.000 1.221 8 Y CA -1.430 56.740 58.100 0.115 0.000 1.059 8 Y CB 0.532 39.049 38.460 0.095 0.000 1.298 8 Y HN 0.365 nan 8.280 nan 0.000 0.459 9 K N 1.138 121.663 120.400 0.208 0.000 2.013 9 K HA -0.169 4.151 4.320 -0.000 0.000 0.225 9 K C 1.967 178.575 176.600 0.014 0.000 1.056 9 K CA 2.946 59.296 56.287 0.105 0.000 0.971 9 K CB -1.166 31.421 32.500 0.145 0.000 0.731 9 K HN 1.053 nan 8.250 nan 0.000 0.450 10 G N -1.745 107.090 108.800 0.059 0.000 2.480 10 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 10 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 10 G C 0.972 175.778 174.900 -0.156 0.000 1.200 10 G CA 1.383 46.478 45.100 -0.008 0.000 0.782 10 G HN 0.697 nan 8.290 nan 0.000 0.554 11 G N -1.709 106.643 108.800 -0.747 0.000 3.206 11 G HA2 0.518 4.478 3.960 -0.000 0.000 0.146 11 G HA3 0.518 4.478 3.960 -0.000 0.000 0.146 11 G C -1.120 173.373 174.900 -0.679 0.000 1.214 11 G CA 0.509 45.344 45.100 -0.442 0.000 1.297 11 G HN 1.053 nan 8.290 nan 0.000 0.659 12 V N -0.934 118.818 119.914 -0.271 0.000 3.130 12 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 12 V C -0.692 175.565 176.094 0.273 0.000 1.158 12 V CA -0.828 61.487 62.300 0.025 0.000 1.029 12 V CB 1.246 33.092 31.823 0.039 0.000 1.057 12 V HN 1.540 nan 8.190 nan 0.000 0.436 13 L N -0.034 121.378 121.223 0.315 0.000 2.403 13 L HA 0.919 5.259 4.340 -0.000 0.000 0.253 13 L C -1.359 175.621 176.870 0.184 0.000 1.045 13 L CA -0.783 54.210 54.840 0.254 0.000 0.845 13 L CB 2.127 44.344 42.059 0.263 0.000 1.447 13 L HN 0.697 nan 8.230 nan 0.000 0.411 14 L N 1.112 122.421 121.223 0.144 0.000 2.431 14 L HA 0.964 5.304 4.340 -0.000 0.000 0.266 14 L C -0.874 176.059 176.870 0.106 0.000 0.978 14 L CA -0.689 54.229 54.840 0.130 0.000 0.822 14 L CB 2.109 44.247 42.059 0.130 0.000 1.310 14 L HN 1.079 nan 8.230 nan 0.000 0.409 15 A N 1.995 124.875 122.820 0.101 0.000 2.486 15 A HA 0.927 5.247 4.320 -0.000 0.000 0.300 15 A C -0.727 176.905 177.584 0.080 0.000 1.048 15 A CA -0.247 51.841 52.037 0.084 0.000 0.696 15 A CB 2.009 21.056 19.000 0.079 0.000 1.278 15 A HN 0.744 nan 8.150 nan 0.000 0.405 16 G N 0.978 109.819 108.800 0.069 0.000 2.660 16 G HA2 0.597 4.556 3.960 -0.000 0.000 0.294 16 G HA3 0.597 4.556 3.960 -0.000 0.000 0.294 16 G C -0.936 173.996 174.900 0.054 0.000 1.369 16 G CA -0.287 44.850 45.100 0.063 0.000 0.912 16 G HN 0.891 nan 8.290 nan 0.000 0.479 17 D N -0.485 119.944 120.400 0.048 0.000 2.414 17 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 17 D C 0.080 176.396 176.300 0.026 0.000 1.252 17 D CA -0.470 53.552 54.000 0.036 0.000 0.999 17 D CB 1.336 42.150 40.800 0.024 0.000 1.093 17 D HN 0.235 nan 8.370 nan 0.000 0.515 18 R N -0.769 119.739 120.500 0.013 0.000 2.476 18 R HA 0.145 4.485 4.340 -0.000 0.000 0.276 18 R C 0.726 177.026 176.300 -0.001 0.000 0.941 18 R CA -0.415 55.687 56.100 0.004 0.000 1.088 18 R CB -0.131 30.163 30.300 -0.010 0.000 1.216 18 R HN 0.487 nan 8.270 nan 0.000 0.533 19 R N 1.029 121.529 120.500 -0.002 0.000 2.531 19 R HA 0.519 4.859 4.340 -0.000 0.000 0.273 19 R C -1.064 175.239 176.300 0.005 0.000 1.070 19 R CA -0.009 56.088 56.100 -0.005 0.000 1.112 19 R CB 0.918 31.209 30.300 -0.014 0.000 1.049 19 R HN 0.046 nan 8.270 nan 0.000 0.508 20 A N 2.251 125.073 122.820 0.003 0.000 2.408 20 A HA 0.468 4.788 4.320 -0.000 0.000 0.295 20 A C -0.986 176.600 177.584 0.002 0.000 1.040 20 A CA -0.690 51.352 52.037 0.008 0.000 0.707 20 A CB 1.653 20.661 19.000 0.013 0.000 1.235 20 A HN 0.814 nan 8.150 nan 0.000 0.418 21 T N -0.496 114.060 114.554 0.004 0.000 2.907 21 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 21 T C -0.552 174.150 174.700 0.003 0.000 1.043 21 T CA -0.599 61.501 62.100 0.001 0.000 1.003 21 T CB 1.823 70.689 68.868 -0.002 0.000 1.084 21 T HN 0.635 nan 8.240 nan 0.000 0.483 22 Q N 1.240 121.040 119.800 0.001 0.000 2.607 22 Q HA 0.488 4.828 4.340 -0.000 0.000 0.247 22 Q C 0.789 176.790 176.000 0.001 0.000 1.033 22 Q CA 0.234 56.038 55.803 0.002 0.000 0.769 22 Q CB -0.087 28.652 28.738 0.001 0.000 1.169 22 Q HN 1.324 nan 8.270 nan 0.000 0.508 23 G N 3.378 112.180 108.800 0.002 0.000 2.536 23 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.277 23 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.277 23 G C 0.489 175.388 174.900 -0.001 0.000 1.155 23 G CA 0.351 45.452 45.100 0.001 0.000 0.960 23 G HN 0.713 nan 8.290 nan 0.000 0.544 24 N N 0.995 119.693 118.700 -0.003 0.000 2.405 24 N HA 0.101 4.841 4.740 -0.000 0.000 0.175 24 N C 1.332 176.837 175.510 -0.008 0.000 1.051 24 N CA 0.503 53.549 53.050 -0.006 0.000 0.899 24 N CB -0.056 38.427 38.487 -0.007 0.000 1.000 24 N HN 0.658 nan 8.380 nan 0.000 0.451 25 L N 1.628 122.847 121.223 -0.007 0.000 2.453 25 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 25 L C 0.478 177.343 176.870 -0.008 0.000 1.182 25 L CA -0.219 54.617 54.840 -0.008 0.000 0.858 25 L CB 0.746 42.802 42.059 -0.005 0.000 1.120 25 L HN -0.013 nan 8.230 nan 0.000 0.474 26 I N 2.442 123.005 120.570 -0.011 0.000 2.352 26 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 26 I C 0.920 177.031 176.117 -0.009 0.000 1.036 26 I CA 0.214 61.507 61.300 -0.012 0.000 1.336 26 I CB 1.611 39.601 38.000 -0.017 0.000 1.407 26 I HN 0.797 nan 8.210 nan 0.000 0.497 27 A N 4.215 127.032 122.820 -0.006 0.000 2.197 27 A HA 0.283 4.603 4.320 -0.000 0.000 0.210 27 A C 0.759 178.342 177.584 -0.002 0.000 1.180 27 A CA 0.215 52.251 52.037 -0.003 0.000 0.846 27 A CB 0.390 19.390 19.000 0.001 0.000 0.884 27 A HN 0.589 nan 8.150 nan 0.000 0.487 28 S N -1.652 114.046 115.700 -0.004 0.000 2.537 28 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 28 S C -0.249 174.344 174.600 -0.011 0.000 1.148 28 S CA -0.643 57.554 58.200 -0.004 0.000 0.868 28 S CB 1.044 64.247 63.200 0.004 0.000 1.115 28 S HN 0.327 nan 8.310 nan 0.000 0.461 29 R N 0.894 121.384 120.500 -0.017 0.000 2.509 29 R HA 0.233 4.573 4.340 -0.000 0.000 0.297 29 R C -0.607 175.674 176.300 -0.031 0.000 0.951 29 R CA 0.214 56.296 56.100 -0.029 0.000 1.103 29 R CB 0.334 30.610 30.300 -0.039 0.000 1.283 29 R HN 0.626 nan 8.270 nan 0.000 0.534 30 D N -0.342 120.047 120.400 -0.019 0.000 2.740 30 D HA 0.056 4.696 4.640 -0.000 0.000 0.301 30 D C -0.170 176.128 176.300 -0.004 0.000 1.408 30 D CA -0.380 53.610 54.000 -0.017 0.000 0.808 30 D CB 0.032 40.821 40.800 -0.018 0.000 1.128 30 D HN -0.247 nan 8.370 nan 0.000 0.465 31 V N 0.944 120.862 119.914 0.006 0.000 2.673 31 V HA 0.061 4.181 4.120 -0.000 0.000 0.303 31 V C 0.791 176.892 176.094 0.012 0.000 1.046 31 V CA 0.123 62.437 62.300 0.024 0.000 1.126 31 V CB 0.875 32.719 31.823 0.036 0.000 0.934 31 V HN 0.176 nan 8.190 nan 0.000 0.487 32 E N 4.585 124.792 120.200 0.011 0.000 2.081 32 E HA 0.272 4.622 4.350 -0.000 0.000 0.281 32 E C 0.116 176.683 176.600 -0.055 0.000 0.986 32 E CA -0.288 56.059 56.400 -0.089 0.000 0.796 32 E CB 1.372 30.962 29.700 -0.185 0.000 1.085 32 E HN 0.581 nan 8.360 nan 0.000 0.398 33 K N 0.552 120.926 120.400 -0.045 0.000 2.374 33 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 33 K C 0.545 177.201 176.600 0.093 0.000 1.040 33 K CA 0.078 56.425 56.287 0.100 0.000 1.085 33 K CB 0.925 33.482 32.500 0.095 0.000 0.873 33 K HN 0.243 nan 8.250 nan 0.000 0.539 34 V N -0.908 118.925 119.914 -0.136 0.000 2.448 34 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 34 V C -1.245 174.712 176.094 -0.228 0.000 1.025 34 V CA -0.949 61.332 62.300 -0.032 0.000 0.859 34 V CB 0.360 32.195 31.823 0.020 0.000 0.988 34 V HN -0.005 nan 8.190 nan 0.000 0.431 35 Y N 2.240 122.624 120.300 0.139 0.000 2.462 35 Y HA 0.663 5.213 4.550 -0.000 0.000 0.346 35 Y C 0.142 176.119 175.900 0.128 0.000 0.976 35 Y CA -1.154 57.042 58.100 0.160 0.000 1.044 35 Y CB 2.321 40.864 38.460 0.139 0.000 1.230 35 Y HN 0.559 nan 8.280 nan 0.000 0.455 36 V N 2.573 122.625 119.914 0.230 0.000 2.470 36 V HA 0.052 4.172 4.120 -0.000 0.000 0.276 36 V C 0.790 176.988 176.094 0.173 0.000 1.040 36 V CA 0.514 62.877 62.300 0.105 0.000 1.008 36 V CB 0.773 32.583 31.823 -0.021 0.000 0.990 36 V HN 1.077 nan 8.190 nan 0.000 0.477 37 T N 0.121 114.780 114.554 0.175 0.000 3.057 37 T HA 0.153 4.503 4.350 -0.000 0.000 0.254 37 T C 0.259 174.978 174.700 0.032 0.000 1.094 37 T CA 0.509 62.694 62.100 0.143 0.000 1.088 37 T CB -0.004 69.027 68.868 0.271 0.000 0.934 37 T HN 0.823 nan 8.240 nan 0.000 0.497 38 D N -1.092 119.342 120.400 0.057 0.000 2.913 38 D HA 0.036 4.676 4.640 -0.000 0.000 0.293 38 D C 0.385 176.705 176.300 0.034 0.000 1.238 38 D CA -0.602 53.422 54.000 0.040 0.000 0.738 38 D CB 0.273 41.093 40.800 0.034 0.000 1.254 38 D HN -0.214 nan 8.370 nan 0.000 0.429 39 E N -0.500 119.712 120.200 0.020 0.000 2.172 39 E HA -0.224 4.126 4.350 -0.000 0.000 0.213 39 E C 0.285 176.655 176.600 -0.383 0.000 1.051 39 E CA 1.941 58.254 56.400 -0.145 0.000 0.860 39 E CB -0.261 29.440 29.700 0.002 0.000 0.755 39 E HN 0.536 nan 8.360 nan 0.000 0.462 40 Y N -0.758 119.587 120.300 0.076 0.000 2.713 40 Y HA 0.219 4.769 4.550 -0.000 0.000 0.269 40 Y C 0.119 176.111 175.900 0.153 0.000 1.106 40 Y CA -0.293 57.872 58.100 0.107 0.000 1.174 40 Y CB 0.650 39.195 38.460 0.142 0.000 1.186 40 Y HN -0.106 nan 8.280 nan 0.000 0.555 41 S N -0.234 115.599 115.700 0.221 0.000 2.547 41 S HA 0.948 5.418 4.470 -0.000 0.000 0.270 41 S C -1.028 173.701 174.600 0.214 0.000 1.150 41 S CA -0.456 57.909 58.200 0.274 0.000 0.850 41 S CB 1.918 65.353 63.200 0.392 0.000 1.118 41 S HN 0.300 nan 8.310 nan 0.000 0.461 42 A N 0.579 123.546 122.820 0.245 0.000 2.594 42 A HA 1.035 5.355 4.320 -0.000 0.000 0.291 42 A C -0.767 176.970 177.584 0.255 0.000 1.105 42 A CA -0.534 51.633 52.037 0.217 0.000 0.694 42 A CB 1.134 20.217 19.000 0.137 0.000 1.291 42 A HN 2.279 nan 8.150 nan 0.000 0.410 43 A N -0.254 122.716 122.820 0.250 0.000 2.520 43 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 43 A C -0.121 177.593 177.584 0.216 0.000 1.051 43 A CA 0.007 52.169 52.037 0.208 0.000 0.690 43 A CB 1.537 20.624 19.000 0.145 0.000 1.281 43 A HN 2.189 nan 8.150 nan 0.000 0.402 44 G N 0.180 109.082 108.800 0.170 0.000 2.448 44 G HA2 0.708 4.668 3.960 -0.000 0.000 0.324 44 G HA3 0.708 4.668 3.960 -0.000 0.000 0.324 44 G C -0.903 174.074 174.900 0.128 0.000 1.203 44 G CA -0.528 44.675 45.100 0.171 0.000 0.954 44 G HN 1.174 nan 8.290 nan 0.000 0.480 45 I N -0.676 119.975 120.570 0.134 0.000 2.647 45 I HA 0.836 5.006 4.170 -0.000 0.000 0.295 45 I C 0.005 176.167 176.117 0.076 0.000 1.078 45 I CA -1.955 59.392 61.300 0.078 0.000 1.048 45 I CB 1.868 39.895 38.000 0.045 0.000 1.239 45 I HN 0.658 nan 8.210 nan 0.000 0.421 46 A N 3.225 126.078 122.820 0.055 0.000 2.365 46 A HA 1.060 5.380 4.320 -0.000 0.000 0.318 46 A C 0.109 177.713 177.584 0.034 0.000 1.091 46 A CA -0.076 51.992 52.037 0.050 0.000 0.763 46 A CB 1.013 20.045 19.000 0.053 0.000 1.248 46 A HN 2.154 nan 8.150 nan 0.000 0.442 47 G N -0.305 108.513 108.800 0.031 0.000 2.384 47 G HA2 0.297 4.257 3.960 -0.000 0.000 0.668 47 G HA3 0.297 4.257 3.960 -0.000 0.000 0.668 47 G C -0.188 174.723 174.900 0.018 0.000 1.280 47 G CA -0.351 44.762 45.100 0.021 0.000 0.992 47 G HN 1.542 nan 8.290 nan 0.000 0.512 48 T N 1.431 115.992 114.554 0.012 0.000 2.393 48 T HA 0.267 4.617 4.350 -0.000 0.000 0.225 48 T C 1.972 176.678 174.700 0.010 0.000 1.123 48 T CA 1.402 63.508 62.100 0.009 0.000 1.701 48 T CB 0.037 68.906 68.868 0.003 0.000 1.100 48 T HN 1.944 nan 8.240 nan 0.000 0.472 49 A N 4.185 127.015 122.820 0.018 0.000 1.958 49 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 49 A C 2.540 180.132 177.584 0.012 0.000 1.178 49 A CA 2.041 54.092 52.037 0.024 0.000 0.642 49 A CB -1.235 17.785 19.000 0.033 0.000 0.816 49 A HN 0.857 nan 8.150 nan 0.000 0.453 50 G N 0.135 108.939 108.800 0.007 0.000 2.553 50 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 50 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 50 G C 1.529 176.424 174.900 -0.010 0.000 1.195 50 G CA 1.345 46.445 45.100 0.000 0.000 0.779 50 G HN 0.519 nan 8.290 nan 0.000 0.577 51 I N 1.272 121.834 120.570 -0.013 0.000 2.233 51 I HA -0.085 4.085 4.170 -0.000 0.000 0.243 51 I C 3.351 179.446 176.117 -0.037 0.000 1.093 51 I CA 0.844 62.130 61.300 -0.023 0.000 1.380 51 I CB -0.434 37.553 38.000 -0.021 0.000 1.067 51 I HN 0.258 nan 8.210 nan 0.000 0.413 52 A N 1.636 124.437 122.820 -0.031 0.000 1.873 52 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 52 A C 2.310 179.846 177.584 -0.080 0.000 1.193 52 A CA 1.874 53.884 52.037 -0.044 0.000 0.629 52 A CB -1.019 17.975 19.000 -0.010 0.000 0.826 52 A HN 0.393 nan 8.150 nan 0.000 0.447 53 I N -0.650 119.877 120.570 -0.071 0.000 2.226 53 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 53 I C 2.331 178.334 176.117 -0.190 0.000 1.100 53 I CA 1.348 62.553 61.300 -0.158 0.000 1.374 53 I CB -0.407 37.563 38.000 -0.050 0.000 1.057 53 I HN 0.300 nan 8.210 nan 0.000 0.413 54 E N 0.432 120.571 120.200 -0.102 0.000 2.274 54 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 54 E C 2.015 178.569 176.600 -0.077 0.000 0.996 54 E CA 0.724 57.074 56.400 -0.082 0.000 0.840 54 E CB -0.095 29.578 29.700 -0.046 0.000 0.772 54 E HN 0.332 nan 8.360 nan 0.000 0.491 55 L N 0.361 121.535 121.223 -0.083 0.000 2.072 55 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 55 L C 2.250 179.085 176.870 -0.058 0.000 1.079 55 L CA 1.272 56.071 54.840 -0.069 0.000 0.752 55 L CB -0.726 41.281 42.059 -0.086 0.000 0.906 55 L HN -0.045 nan 8.230 nan 0.000 0.436 56 V N -0.042 119.805 119.914 -0.113 0.000 2.626 56 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 56 V C 2.819 178.897 176.094 -0.027 0.000 1.067 56 V CA 1.878 64.134 62.300 -0.074 0.000 1.081 56 V CB -0.452 31.257 31.823 -0.190 0.000 0.686 56 V HN 0.648 nan 8.190 nan 0.000 0.468 57 R N -0.733 119.696 120.500 -0.118 0.000 2.073 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 57 R C 2.193 178.493 176.300 -0.000 0.000 1.120 57 R CA 1.951 58.005 56.100 -0.075 0.000 0.967 57 R CB -0.365 29.877 30.300 -0.097 0.000 0.862 57 R HN 0.495 nan 8.270 nan 0.000 0.436 58 L N 0.420 121.649 121.223 0.010 0.000 2.083 58 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 58 L C 1.921 178.839 176.870 0.081 0.000 1.083 58 L CA 1.556 56.412 54.840 0.027 0.000 0.752 58 L CB -0.762 41.306 42.059 0.016 0.000 0.899 58 L HN 0.187 nan 8.230 nan 0.000 0.433 59 F N 0.486 120.401 119.950 -0.057 0.000 2.095 59 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 59 F C 2.325 178.119 175.800 -0.010 0.000 1.104 59 F CA 1.594 59.568 58.000 -0.044 0.000 1.232 59 F CB -0.926 38.036 39.000 -0.064 0.000 0.987 59 F HN 0.150 nan 8.300 nan 0.000 0.475 60 A N -0.110 122.680 122.820 -0.049 0.000 1.883 60 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 60 A C 2.389 179.915 177.584 -0.097 0.000 1.186 60 A CA 2.183 54.144 52.037 -0.125 0.000 0.624 60 A CB -1.452 17.552 19.000 0.008 0.000 0.822 60 A HN 0.289 nan 8.150 nan 0.000 0.444 61 V N -0.098 119.796 119.914 -0.033 0.000 2.295 61 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 61 V C 2.535 178.634 176.094 0.009 0.000 1.049 61 V CA 2.398 64.697 62.300 -0.001 0.000 1.024 61 V CB -0.717 31.108 31.823 0.004 0.000 0.648 61 V HN 0.760 nan 8.190 nan 0.000 0.447 62 E N -0.220 119.965 120.200 -0.027 0.000 2.118 62 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 62 E C 2.232 178.838 176.600 0.010 0.000 0.992 62 E CA 1.333 57.734 56.400 0.002 0.000 0.804 62 E CB -0.105 29.594 29.700 -0.002 0.000 0.741 62 E HN 0.557 nan 8.360 nan 0.000 0.458 63 L N 0.378 121.510 121.223 -0.152 0.000 2.056 63 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 63 L C 2.645 179.528 176.870 0.021 0.000 1.078 63 L CA 1.339 56.094 54.840 -0.142 0.000 0.749 63 L CB -0.380 41.484 42.059 -0.325 0.000 0.901 63 L HN 0.224 nan 8.230 nan 0.000 0.433 64 E N -0.957 119.254 120.200 0.019 0.000 2.152 64 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 64 E C 2.174 178.825 176.600 0.085 0.000 0.983 64 E CA 0.567 56.999 56.400 0.053 0.000 0.818 64 E CB 0.056 29.779 29.700 0.038 0.000 0.758 64 E HN 0.457 nan 8.360 nan 0.000 0.467 65 H N -0.552 118.535 119.070 0.028 0.000 2.357 65 H HA -0.183 4.373 4.556 -0.000 0.000 0.301 65 H C 1.869 177.224 175.328 0.045 0.000 1.082 65 H CA 1.725 57.790 56.048 0.028 0.000 1.342 65 H CB -0.197 29.580 29.762 0.026 0.000 1.389 65 H HN 0.279 nan 8.280 nan 0.000 0.511 66 Y N 1.733 122.060 120.300 0.045 0.000 2.128 66 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 66 Y C 2.873 178.738 175.900 -0.057 0.000 1.154 66 Y CA 2.306 60.405 58.100 -0.002 0.000 1.149 66 Y CB -0.293 38.177 38.460 0.017 0.000 0.976 66 Y HN 0.316 nan 8.280 nan 0.000 0.505 67 E N 0.133 120.412 120.200 0.132 0.000 2.077 67 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 67 E C 2.045 178.600 176.600 -0.075 0.000 0.989 67 E CA 1.562 57.991 56.400 0.048 0.000 0.800 67 E CB -0.089 29.663 29.700 0.085 0.000 0.746 67 E HN 0.499 nan 8.360 nan 0.000 0.452 68 K N 0.078 120.415 120.400 -0.104 0.000 2.148 68 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 68 K C 2.145 178.624 176.600 -0.200 0.000 1.050 68 K CA 0.880 57.087 56.287 -0.134 0.000 0.942 68 K CB 0.058 32.481 32.500 -0.129 0.000 0.724 68 K HN 0.236 nan 8.250 nan 0.000 0.446 69 I N 1.363 121.747 120.570 -0.310 0.000 2.277 69 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 69 I C 1.905 177.857 176.117 -0.276 0.000 1.094 69 I CA 1.397 62.509 61.300 -0.313 0.000 1.393 69 I CB -0.600 37.164 38.000 -0.392 0.000 1.078 69 I HN 0.157 nan 8.210 nan 0.000 0.417 70 E N 0.321 120.297 120.200 -0.373 0.000 2.385 70 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 70 E C 1.655 178.152 176.600 -0.171 0.000 1.013 70 E CA 0.798 57.003 56.400 -0.326 0.000 0.866 70 E CB 0.151 29.512 29.700 -0.565 0.000 0.832 70 E HN 0.537 nan 8.360 nan 0.000 0.500 71 G N 0.936 109.657 108.800 -0.132 0.000 2.184 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 71 G C 0.241 175.127 174.900 -0.023 0.000 0.975 71 G CA 0.570 45.632 45.100 -0.064 0.000 0.642 71 G HN 0.181 nan 8.290 nan 0.000 0.536 72 V N 1.959 121.868 119.914 -0.008 0.000 2.808 72 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 72 V C -1.989 174.198 176.094 0.156 0.000 1.099 72 V CA -1.281 61.055 62.300 0.060 0.000 0.920 72 V CB 2.809 34.669 31.823 0.063 0.000 1.014 72 V HN 0.147 nan 8.190 nan 0.000 0.425 73 P HA 0.304 nan 4.420 nan 0.000 0.274 73 P C -0.501 176.894 177.300 0.158 0.000 1.246 73 P CA -0.310 62.892 63.100 0.171 0.000 0.795 73 P CB 1.250 33.018 31.700 0.113 0.000 1.006 74 L N 0.463 121.710 121.223 0.039 0.000 2.466 74 L HA 0.178 4.518 4.340 -0.000 0.000 0.257 74 L C 1.350 178.198 176.870 -0.036 0.000 1.189 74 L CA -0.103 54.651 54.840 -0.142 0.000 0.813 74 L CB 0.085 41.917 42.059 -0.377 0.000 1.118 74 L HN 0.385 nan 8.230 nan 0.000 0.471 75 T N 0.509 115.036 114.554 -0.046 0.000 2.860 75 T HA -0.023 4.327 4.350 -0.000 0.000 0.299 75 T C 0.755 175.482 174.700 0.045 0.000 1.045 75 T CA -0.177 61.932 62.100 0.015 0.000 1.071 75 T CB 0.504 69.372 68.868 0.001 0.000 0.985 75 T HN 0.423 nan 8.240 nan 0.000 0.537 76 F N 1.595 121.539 119.950 -0.011 0.000 2.102 76 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 76 F C 1.792 177.605 175.800 0.021 0.000 1.105 76 F CA 1.751 59.763 58.000 0.020 0.000 1.239 76 F CB -0.520 38.489 39.000 0.015 0.000 0.991 76 F HN 0.659 nan 8.300 nan 0.000 0.474 77 D N -0.216 120.138 120.400 -0.077 0.000 2.149 77 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 77 D C 2.472 178.658 176.300 -0.189 0.000 0.990 77 D CA 1.512 55.411 54.000 -0.167 0.000 0.839 77 D CB -0.689 40.084 40.800 -0.044 0.000 0.948 77 D HN 0.459 nan 8.370 nan 0.000 0.460 78 G N 0.599 109.313 108.800 -0.143 0.000 2.408 78 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 78 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 78 G C 1.437 176.246 174.900 -0.151 0.000 1.150 78 G CA 0.501 45.512 45.100 -0.149 0.000 0.776 78 G HN 0.215 nan 8.290 nan 0.000 0.542 79 K N 0.643 120.942 120.400 -0.169 0.000 2.097 79 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 79 K C 2.889 179.505 176.600 0.028 0.000 1.050 79 K CA 0.961 57.215 56.287 -0.054 0.000 0.938 79 K CB -0.177 32.300 32.500 -0.038 0.000 0.718 79 K HN 0.261 nan 8.250 nan 0.000 0.442 80 A N 1.746 124.429 122.820 -0.227 0.000 1.930 80 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 80 A C 1.965 179.546 177.584 -0.004 0.000 1.175 80 A CA 1.631 53.589 52.037 -0.131 0.000 0.627 80 A CB -0.515 18.287 19.000 -0.329 0.000 0.815 80 A HN 0.214 nan 8.150 nan 0.000 0.443 81 N N -0.396 118.266 118.700 -0.062 0.000 2.188 81 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 81 N C 1.842 177.354 175.510 0.004 0.000 1.018 81 N CA 0.932 53.961 53.050 -0.035 0.000 0.858 81 N CB -0.263 38.188 38.487 -0.061 0.000 0.989 81 N HN 0.249 nan 8.380 nan 0.000 0.426 82 R N 0.366 120.886 120.500 0.033 0.000 2.092 82 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 82 R C 2.120 178.452 176.300 0.055 0.000 1.119 82 R CA 0.375 56.525 56.100 0.083 0.000 0.970 82 R CB -0.985 29.415 30.300 0.166 0.000 0.864 82 R HN 0.353 nan 8.270 nan 0.000 0.440 83 L N 0.294 121.484 121.223 -0.054 0.000 2.056 83 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 83 L C 2.309 178.993 176.870 -0.310 0.000 1.078 83 L CA 1.326 55.882 54.840 -0.474 0.000 0.749 83 L CB -0.439 41.071 42.059 -0.915 0.000 0.901 83 L HN 0.144 nan 8.230 nan 0.000 0.433 84 A N -1.079 121.718 122.820 -0.038 0.000 1.908 84 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 84 A C 2.483 180.059 177.584 -0.012 0.000 1.181 84 A CA 2.148 54.235 52.037 0.083 0.000 0.627 84 A CB -0.870 18.207 19.000 0.129 0.000 0.818 84 A HN 0.480 nan 8.150 nan 0.000 0.445 85 S N -0.814 114.874 115.700 -0.020 0.000 2.370 85 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 85 S C 2.102 176.682 174.600 -0.034 0.000 1.033 85 S CA 1.881 60.070 58.200 -0.018 0.000 1.011 85 S CB -0.451 62.747 63.200 -0.004 0.000 0.852 85 S HN 0.546 nan 8.310 nan 0.000 0.457 86 M N 0.370 119.933 119.600 -0.062 0.000 2.175 86 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 86 M C 2.105 178.350 176.300 -0.092 0.000 1.063 86 M CA 1.080 56.335 55.300 -0.075 0.000 1.119 86 M CB -0.435 32.107 32.600 -0.097 0.000 1.377 86 M HN 0.217 nan 8.290 nan 0.000 0.415 87 V N 0.136 119.975 119.914 -0.125 0.000 2.358 87 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 87 V C 2.381 178.451 176.094 -0.040 0.000 1.047 87 V CA 1.699 63.940 62.300 -0.099 0.000 1.035 87 V CB -0.766 30.993 31.823 -0.108 0.000 0.658 87 V HN 0.458 nan 8.190 nan 0.000 0.452 88 R N 0.437 120.922 120.500 -0.025 0.000 2.096 88 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 88 R C 2.139 178.431 176.300 -0.013 0.000 1.127 88 R CA 1.499 57.593 56.100 -0.009 0.000 0.968 88 R CB -0.574 29.723 30.300 -0.005 0.000 0.861 88 R HN 0.553 nan 8.270 nan 0.000 0.440 89 G N -0.560 108.227 108.800 -0.021 0.000 2.776 89 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.209 89 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.209 89 G C 0.885 175.774 174.900 -0.019 0.000 1.145 89 G CA 0.286 45.375 45.100 -0.018 0.000 0.791 89 G HN 0.341 nan 8.290 nan 0.000 0.530 90 N N -0.378 118.308 118.700 -0.022 0.000 2.184 90 N HA 0.183 4.923 4.740 -0.000 0.000 0.206 90 N C 1.783 177.287 175.510 -0.011 0.000 1.151 90 N CA -0.334 52.703 53.050 -0.020 0.000 0.878 90 N CB -0.051 38.417 38.487 -0.031 0.000 1.014 90 N HN 0.149 nan 8.380 nan 0.000 0.512 91 L N -0.217 121.003 121.223 -0.007 0.000 2.043 91 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 91 L C 1.947 178.817 176.870 -0.000 0.000 1.075 91 L CA 1.901 56.741 54.840 0.000 0.000 0.752 91 L CB -0.829 41.232 42.059 0.003 0.000 0.891 91 L HN 0.375 nan 8.230 nan 0.000 0.432 92 G N -0.917 107.881 108.800 -0.002 0.000 2.514 92 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 92 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 92 G C 1.660 176.558 174.900 -0.002 0.000 1.198 92 G CA 0.999 46.097 45.100 -0.002 0.000 0.780 92 G HN 0.571 nan 8.290 nan 0.000 0.565 93 A N 1.179 123.996 122.820 -0.004 0.000 1.908 93 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 93 A C 2.855 180.438 177.584 -0.002 0.000 1.181 93 A CA 2.637 54.671 52.037 -0.004 0.000 0.627 93 A CB -0.956 18.040 19.000 -0.008 0.000 0.818 93 A HN 1.002 nan 8.150 nan 0.000 0.445 94 A N -0.514 122.305 122.820 -0.002 0.000 1.940 94 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 94 A C 2.165 179.751 177.584 0.004 0.000 1.176 94 A CA 1.877 53.916 52.037 0.002 0.000 0.631 94 A CB -0.594 18.408 19.000 0.005 0.000 0.814 94 A HN 0.561 nan 8.150 nan 0.000 0.446 95 M N -0.861 118.741 119.600 0.004 0.000 2.630 95 M HA -0.086 4.394 4.480 -0.000 0.000 0.254 95 M C 1.181 177.483 176.300 0.003 0.000 1.092 95 M CA 0.866 56.168 55.300 0.004 0.000 1.087 95 M CB -0.073 32.529 32.600 0.004 0.000 1.453 95 M HN 0.471 nan 8.290 nan 0.000 0.509 96 Q N -0.586 119.216 119.800 0.002 0.000 2.179 96 Q HA 0.252 4.592 4.340 -0.000 0.000 0.213 96 Q C 1.039 177.040 176.000 0.002 0.000 0.833 96 Q CA 0.262 56.066 55.803 0.002 0.000 0.990 96 Q CB 1.079 29.817 28.738 0.001 0.000 1.132 96 Q HN 0.644 nan 8.270 nan 0.000 0.493 97 G N 0.595 109.396 108.800 0.003 0.000 2.194 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 0.170 175.072 174.900 0.004 0.000 0.987 97 G CA -0.394 44.709 45.100 0.004 0.000 0.635 97 G HN 0.245 nan 8.290 nan 0.000 0.520 98 L N 1.731 122.955 121.223 0.002 0.000 2.990 98 L HA 0.695 5.035 4.340 -0.000 0.000 0.231 98 L C 1.293 178.163 176.870 -0.001 0.000 1.341 98 L CA -0.105 54.735 54.840 0.000 0.000 1.208 98 L CB -0.796 41.262 42.059 -0.002 0.000 1.571 98 L HN 0.525 nan 8.230 nan 0.000 0.453 99 A N 0.987 123.808 122.820 0.002 0.000 2.322 99 A HA 0.663 4.983 4.320 -0.000 0.000 0.269 99 A C 0.115 177.700 177.584 0.001 0.000 1.094 99 A CA -0.259 51.779 52.037 0.003 0.000 0.807 99 A CB 1.042 20.048 19.000 0.010 0.000 1.047 99 A HN 0.286 nan 8.150 nan 0.000 0.487 100 V N -0.560 119.351 119.914 -0.005 0.000 2.888 100 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 100 V C -0.900 175.187 176.094 -0.012 0.000 1.114 100 V CA -0.704 61.589 62.300 -0.010 0.000 0.940 100 V CB 1.351 33.156 31.823 -0.030 0.000 1.021 100 V HN 0.754 nan 8.190 nan 0.000 0.426 101 V N 5.326 125.241 119.914 0.002 0.000 2.569 101 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 101 V C -2.379 173.723 176.094 0.012 0.000 1.044 101 V CA -1.042 61.269 62.300 0.019 0.000 0.874 101 V CB 2.312 34.176 31.823 0.068 0.000 1.002 101 V HN 0.959 nan 8.190 nan 0.000 0.424 102 P HA 0.548 nan 4.420 nan 0.000 0.283 102 P C -1.349 176.006 177.300 0.092 0.000 1.278 102 P CA -0.711 62.352 63.100 -0.063 0.000 0.834 102 P CB 2.638 34.160 31.700 -0.296 0.000 1.150 103 L N 1.446 122.745 121.223 0.126 0.000 2.439 103 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 103 L C -1.169 175.829 176.870 0.214 0.000 0.972 103 L CA -1.125 53.855 54.840 0.233 0.000 0.836 103 L CB 1.815 44.004 42.059 0.217 0.000 1.255 103 L HN 0.252 nan 8.230 nan 0.000 0.404 104 L N 6.443 127.844 121.223 0.297 0.000 2.317 104 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 104 L C -0.738 176.341 176.870 0.348 0.000 1.024 104 L CA -0.280 54.743 54.840 0.306 0.000 0.810 104 L CB 1.894 44.159 42.059 0.343 0.000 1.240 104 L HN 0.374 nan 8.230 nan 0.000 0.427 105 V N 1.388 121.505 119.914 0.339 0.000 3.040 105 V HA 1.120 5.240 4.120 -0.000 0.000 0.312 105 V C -0.310 175.942 176.094 0.262 0.000 1.115 105 V CA 0.058 62.512 62.300 0.257 0.000 0.998 105 V CB 1.344 33.268 31.823 0.169 0.000 1.042 105 V HN 1.094 nan 8.190 nan 0.000 0.433 106 G N 0.402 109.178 108.800 -0.040 0.000 2.579 106 G HA2 0.475 4.435 3.960 -0.000 0.000 0.292 106 G HA3 0.475 4.435 3.960 -0.000 0.000 0.292 106 G C -2.476 172.278 174.900 -0.243 0.000 1.484 106 G CA -0.670 44.370 45.100 -0.101 0.000 0.813 106 G HN 1.334 nan 8.290 nan 0.000 0.515 107 Y N 1.650 121.885 120.300 -0.108 0.000 2.434 107 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 107 Y C -0.044 175.784 175.900 -0.121 0.000 0.965 107 Y CA -0.773 57.276 58.100 -0.085 0.000 1.205 107 Y CB 1.328 39.854 38.460 0.109 0.000 1.121 107 Y HN 0.427 nan 8.280 nan 0.000 0.507 108 D N 6.401 126.512 120.400 -0.482 0.000 2.348 108 D HA 0.022 4.662 4.640 -0.000 0.000 0.259 108 D C 0.887 177.034 176.300 -0.254 0.000 1.296 108 D CA 0.445 54.262 54.000 -0.305 0.000 0.931 108 D CB 0.648 41.265 40.800 -0.304 0.000 1.067 108 D HN 0.831 nan 8.370 nan 0.000 0.503 109 L N 2.523 123.676 121.223 -0.116 0.000 2.191 109 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 109 L C 1.211 178.031 176.870 -0.082 0.000 1.103 109 L CA 0.852 55.630 54.840 -0.103 0.000 0.769 109 L CB -0.053 41.889 42.059 -0.195 0.000 0.908 109 L HN 0.339 nan 8.230 nan 0.000 0.438 110 D N 0.515 120.872 120.400 -0.071 0.000 2.336 110 D HA 0.175 4.815 4.640 -0.000 0.000 0.228 110 D C 0.728 176.989 176.300 -0.066 0.000 1.120 110 D CA 0.133 54.103 54.000 -0.049 0.000 0.839 110 D CB 0.399 41.187 40.800 -0.020 0.000 0.932 110 D HN 0.180 nan 8.370 nan 0.000 0.509 111 A N 0.888 123.639 122.820 -0.116 0.000 2.354 111 A HA 0.121 4.441 4.320 -0.000 0.000 0.269 111 A C 1.070 178.595 177.584 -0.098 0.000 1.109 111 A CA -0.377 51.581 52.037 -0.132 0.000 0.800 111 A CB 0.988 19.848 19.000 -0.234 0.000 1.045 111 A HN -0.064 nan 8.150 nan 0.000 0.489 112 D N 0.666 121.022 120.400 -0.075 0.000 2.084 112 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 112 D C 0.019 176.288 176.300 -0.052 0.000 0.981 112 D CA 1.008 54.978 54.000 -0.051 0.000 0.841 112 D CB -0.099 40.677 40.800 -0.039 0.000 0.997 112 D HN 0.647 nan 8.370 nan 0.000 0.454 113 D N 1.585 121.948 120.400 -0.061 0.000 2.367 113 D HA -0.021 4.619 4.640 -0.000 0.000 0.255 113 D C 0.632 176.885 176.300 -0.078 0.000 1.300 113 D CA 0.149 54.117 54.000 -0.055 0.000 0.959 113 D CB 0.553 41.322 40.800 -0.051 0.000 1.064 113 D HN 0.117 nan 8.370 nan 0.000 0.509 114 E N 0.998 121.170 120.200 -0.046 0.000 2.401 114 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 114 E C 1.603 178.200 176.600 -0.005 0.000 1.023 114 E CA 0.577 56.961 56.400 -0.027 0.000 0.859 114 E CB 0.223 29.953 29.700 0.049 0.000 0.780 114 E HN 0.427 nan 8.360 nan 0.000 0.523 115 S N -0.094 115.596 115.700 -0.017 0.000 2.524 115 S HA 0.097 4.567 4.470 -0.000 0.000 0.216 115 S C 1.374 175.946 174.600 -0.047 0.000 0.987 115 S CA -0.233 57.965 58.200 -0.003 0.000 0.909 115 S CB 0.308 63.513 63.200 0.009 0.000 0.781 115 S HN 0.080 nan 8.310 nan 0.000 0.521 116 R N 0.253 120.697 120.500 -0.093 0.000 2.690 116 R HA 0.466 4.806 4.340 -0.000 0.000 0.419 116 R C 1.055 177.229 176.300 -0.211 0.000 1.090 116 R CA 0.403 56.433 56.100 -0.117 0.000 1.064 116 R CB 0.441 30.697 30.300 -0.073 0.000 1.391 116 R HN 0.400 nan 8.270 nan 0.000 0.586 117 A N 0.677 123.287 122.820 -0.351 0.000 2.167 117 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 117 A C 1.225 178.464 177.584 -0.574 0.000 1.151 117 A CA 0.449 52.132 52.037 -0.590 0.000 0.735 117 A CB 0.064 18.368 19.000 -1.161 0.000 0.802 117 A HN 0.313 nan 8.150 nan 0.000 0.467 118 G N 0.179 108.751 108.800 -0.381 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 -0.092 174.661 174.900 -0.245 0.000 1.270 118 G CA -0.421 44.519 45.100 -0.267 0.000 0.876 118 G HN 0.478 nan 8.290 nan 0.000 0.521 119 R N 1.112 121.435 120.500 -0.296 0.000 2.795 119 R HA 0.585 4.925 4.340 -0.000 0.000 0.275 119 R C -0.933 175.310 176.300 -0.095 0.000 0.981 119 R CA -0.845 55.111 56.100 -0.239 0.000 0.917 119 R CB 2.494 32.554 30.300 -0.400 0.000 1.202 119 R HN 0.424 nan 8.270 nan 0.000 0.469 120 I N 1.750 122.324 120.570 0.006 0.000 2.499 120 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 120 I C -0.940 175.222 176.117 0.076 0.000 1.048 120 I CA -1.025 60.320 61.300 0.074 0.000 1.062 120 I CB 2.309 40.331 38.000 0.038 0.000 1.238 120 I HN 0.179 nan 8.210 nan 0.000 0.426 121 V N 4.741 124.739 119.914 0.139 0.000 2.531 121 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 121 V C -0.013 176.081 176.094 -0.001 0.000 1.034 121 V CA -0.500 61.811 62.300 0.018 0.000 0.865 121 V CB 2.016 33.854 31.823 0.024 0.000 0.995 121 V HN 0.865 nan 8.190 nan 0.000 0.424 122 S N 4.331 119.952 115.700 -0.131 0.000 2.638 122 S HA 0.862 5.332 4.470 -0.000 0.000 0.298 122 S C -1.199 173.355 174.600 -0.078 0.000 1.111 122 S CA -0.570 57.645 58.200 0.025 0.000 1.027 122 S CB 1.695 64.848 63.200 -0.079 0.000 1.064 122 S HN 0.438 nan 8.310 nan 0.000 0.525 123 Y N -0.411 119.978 120.300 0.147 0.000 2.602 123 Y HA 0.601 5.151 4.550 -0.000 0.000 0.342 123 Y C 0.144 176.159 175.900 0.192 0.000 1.029 123 Y CA -1.014 57.170 58.100 0.140 0.000 1.080 123 Y CB 1.230 39.700 38.460 0.017 0.000 1.284 123 Y HN 0.640 nan 8.280 nan 0.000 0.485 124 D N -0.751 119.866 120.400 0.362 0.000 2.385 124 D HA 0.344 4.984 4.640 -0.000 0.000 0.254 124 D C 0.629 177.028 176.300 0.165 0.000 1.053 124 D CA -0.239 53.914 54.000 0.256 0.000 0.992 124 D CB 2.102 43.056 40.800 0.257 0.000 1.145 124 D HN 0.291 nan 8.370 nan 0.000 0.523 125 V N 0.504 120.483 119.914 0.108 0.000 3.129 125 V HA -0.072 4.048 4.120 -0.000 0.000 0.259 125 V C 1.855 177.982 176.094 0.055 0.000 1.116 125 V CA 0.826 63.166 62.300 0.067 0.000 1.127 125 V CB -0.158 31.693 31.823 0.046 0.000 0.742 125 V HN 0.539 nan 8.190 nan 0.000 0.474 126 V N -1.574 118.381 119.914 0.068 0.000 3.649 126 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 126 V C 1.420 177.541 176.094 0.045 0.000 1.281 126 V CA 0.998 63.327 62.300 0.049 0.000 1.143 126 V CB -0.274 31.577 31.823 0.047 0.000 0.892 126 V HN 0.604 nan 8.190 nan 0.000 0.441 127 G N -0.627 108.215 108.800 0.070 0.000 2.195 127 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.224 127 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.224 127 G C 0.680 175.609 174.900 0.047 0.000 0.990 127 G CA -0.083 45.057 45.100 0.068 0.000 0.639 127 G HN 1.434 nan 8.290 nan 0.000 0.514 128 G N 0.296 109.104 108.800 0.013 0.000 2.554 128 G HA2 0.544 4.504 3.960 -0.000 0.000 0.238 128 G HA3 0.544 4.504 3.960 -0.000 0.000 0.238 128 G C 0.293 174.892 174.900 -0.502 0.000 1.259 128 G CA 0.445 45.413 45.100 -0.219 0.000 0.843 128 G HN 1.167 nan 8.290 nan 0.000 0.582 129 R N 0.161 120.077 120.500 -0.973 0.000 2.686 129 R HA 0.637 4.977 4.340 -0.000 0.000 0.286 129 R C -1.880 173.654 176.300 -1.278 0.000 0.969 129 R CA -1.018 54.409 56.100 -1.122 0.000 0.898 129 R CB 1.572 31.373 30.300 -0.831 0.000 1.183 129 R HN 0.464 nan 8.270 nan 0.000 0.456 130 Y N 0.107 120.157 120.300 -0.417 0.000 2.421 130 Y HA 0.273 4.823 4.550 -0.000 0.000 0.339 130 Y C -0.177 175.577 175.900 -0.244 0.000 0.996 130 Y CA -1.258 56.682 58.100 -0.267 0.000 1.046 130 Y CB 2.026 40.353 38.460 -0.222 0.000 1.226 130 Y HN 0.466 nan 8.280 nan 0.000 0.445 131 E N 2.716 122.888 120.200 -0.048 0.000 2.344 131 E HA 0.047 4.397 4.350 -0.000 0.000 0.270 131 E C 0.173 176.724 176.600 -0.080 0.000 1.021 131 E CA 0.199 56.569 56.400 -0.051 0.000 0.887 131 E CB 1.119 30.799 29.700 -0.033 0.000 0.997 131 E HN 0.737 nan 8.360 nan 0.000 0.429 132 E N 2.588 122.718 120.200 -0.117 0.000 2.038 132 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 132 E C 0.150 176.671 176.600 -0.132 0.000 0.967 132 E CA 0.533 56.827 56.400 -0.178 0.000 0.816 132 E CB -0.115 29.441 29.700 -0.241 0.000 0.784 132 E HN 0.616 nan 8.360 nan 0.000 0.456 133 R N -0.287 120.151 120.500 -0.102 0.000 3.188 133 R HA -0.205 4.135 4.340 -0.000 0.000 0.247 133 R C 0.161 176.398 176.300 -0.104 0.000 0.918 133 R CA 0.750 56.801 56.100 -0.082 0.000 0.629 133 R CB -2.526 27.740 30.300 -0.056 0.000 1.087 133 R HN 0.170 nan 8.270 nan 0.000 0.462 134 A N -0.463 122.253 122.820 -0.174 0.000 2.548 134 A HA 0.553 4.873 4.320 -0.000 0.000 0.236 134 A C 1.507 178.921 177.584 -0.283 0.000 1.246 134 A CA 0.833 52.725 52.037 -0.241 0.000 0.993 134 A CB 0.890 19.651 19.000 -0.398 0.000 1.209 134 A HN 1.512 nan 8.150 nan 0.000 0.570 135 G N -1.275 107.392 108.800 -0.220 0.000 2.313 135 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 135 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 135 G C 0.102 174.819 174.900 -0.306 0.000 1.023 135 G CA 0.512 45.517 45.100 -0.160 0.000 0.626 135 G HN 1.755 nan 8.290 nan 0.000 0.503 136 Y N -1.620 118.473 120.300 -0.345 0.000 2.705 136 Y HA 0.889 5.439 4.550 -0.000 0.000 0.332 136 Y C -0.699 175.204 175.900 0.004 0.000 1.221 136 Y CA -1.071 56.902 58.100 -0.213 0.000 1.059 136 Y CB 0.915 39.146 38.460 -0.381 0.000 1.298 136 Y HN 0.654 nan 8.280 nan 0.000 0.459 137 H N 0.274 119.400 119.070 0.092 0.000 2.987 137 H HA 0.828 5.384 4.556 -0.000 0.000 0.316 137 H C -1.906 173.498 175.328 0.126 0.000 1.380 137 H CA -0.087 55.993 56.048 0.054 0.000 1.160 137 H CB 1.844 31.597 29.762 -0.016 0.000 1.865 137 H HN 1.241 nan 8.280 nan 0.000 0.521 138 A N 1.317 123.890 122.820 -0.413 0.000 2.606 138 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 138 A C -1.324 176.143 177.584 -0.196 0.000 1.082 138 A CA -0.052 51.891 52.037 -0.157 0.000 0.685 138 A CB 1.075 20.036 19.000 -0.065 0.000 1.284 138 A HN 1.220 nan 8.150 nan 0.000 0.408 139 V N -1.727 118.174 119.914 -0.021 0.000 3.007 139 V HA 1.026 5.146 4.120 -0.000 0.000 0.311 139 V C 0.161 176.275 176.094 0.032 0.000 1.120 139 V CA 0.093 62.402 62.300 0.016 0.000 0.980 139 V CB 0.982 32.858 31.823 0.087 0.000 1.033 139 V HN 2.947 nan 8.190 nan 0.000 0.429 140 G N 2.156 110.975 108.800 0.032 0.000 2.462 140 G HA2 0.148 4.108 3.960 -0.000 0.000 0.685 140 G HA3 0.148 4.108 3.960 -0.000 0.000 0.685 140 G C 0.527 175.449 174.900 0.038 0.000 1.295 140 G CA 0.323 45.447 45.100 0.039 0.000 0.941 140 G HN 2.295 nan 8.290 nan 0.000 0.554 141 S N -1.203 114.527 115.700 0.049 0.000 2.400 141 S HA 0.077 4.547 4.470 -0.000 0.000 0.232 141 S C 2.212 176.883 174.600 0.119 0.000 1.025 141 S CA 2.151 60.390 58.200 0.066 0.000 0.993 141 S CB -0.178 63.061 63.200 0.064 0.000 0.808 141 S HN 2.157 nan 8.310 nan 0.000 0.478 142 G N 1.039 109.921 108.800 0.136 0.000 3.088 142 G HA2 0.194 4.154 3.960 -0.000 0.000 0.217 142 G HA3 0.194 4.154 3.960 -0.000 0.000 0.217 142 G C 1.350 176.369 174.900 0.198 0.000 1.159 142 G CA 0.414 45.671 45.100 0.262 0.000 0.760 142 G HN 0.667 nan 8.290 nan 0.000 0.550 143 S N 0.527 116.265 115.700 0.064 0.000 2.387 143 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 143 S C 2.199 176.763 174.600 -0.060 0.000 1.035 143 S CA 0.686 58.882 58.200 -0.006 0.000 1.014 143 S CB -0.309 62.857 63.200 -0.058 0.000 0.836 143 S HN 0.131 nan 8.310 nan 0.000 0.466 144 L N 0.480 121.610 121.223 -0.155 0.000 2.012 144 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 144 L C 2.336 179.022 176.870 -0.306 0.000 1.073 144 L CA 1.990 56.644 54.840 -0.310 0.000 0.748 144 L CB -1.321 40.410 42.059 -0.547 0.000 0.891 144 L HN 0.372 nan 8.230 nan 0.000 0.431 145 F N -0.187 119.756 119.950 -0.012 0.000 2.163 145 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 145 F C 2.610 178.404 175.800 -0.011 0.000 1.094 145 F CA 0.976 58.971 58.000 -0.010 0.000 1.290 145 F CB -0.942 38.050 39.000 -0.013 0.000 1.017 145 F HN 0.118 nan 8.300 nan 0.000 0.483 146 A N 0.484 123.405 122.820 0.169 0.000 1.902 146 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 146 A C 2.220 179.815 177.584 0.018 0.000 1.181 146 A CA 1.632 53.719 52.037 0.083 0.000 0.623 146 A CB -0.618 18.424 19.000 0.069 0.000 0.818 146 A HN 0.308 nan 8.150 nan 0.000 0.443 147 K N -0.150 120.262 120.400 0.021 0.000 2.097 147 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 147 K C 2.247 178.865 176.600 0.031 0.000 1.049 147 K CA 1.464 57.789 56.287 0.064 0.000 0.933 147 K CB -0.191 32.363 32.500 0.091 0.000 0.717 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 S N 0.752 116.463 115.700 0.018 0.000 2.428 148 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 148 S C 1.996 176.603 174.600 0.012 0.000 1.014 148 S CA 0.978 59.192 58.200 0.023 0.000 0.957 148 S CB -0.010 63.202 63.200 0.019 0.000 0.784 148 S HN 0.398 nan 8.310 nan 0.000 0.499 149 A N 1.522 124.348 122.820 0.009 0.000 1.872 149 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 149 A C 1.929 179.466 177.584 -0.078 0.000 1.187 149 A CA 0.935 52.971 52.037 -0.000 0.000 0.614 149 A CB -0.611 18.407 19.000 0.031 0.000 0.826 149 A HN 0.363 nan 8.150 nan 0.000 0.442 150 L N 0.262 121.362 121.223 -0.206 0.000 2.079 150 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 150 L C 2.277 178.889 176.870 -0.430 0.000 1.081 150 L CA 2.109 56.674 54.840 -0.459 0.000 0.752 150 L CB -1.037 40.396 42.059 -1.044 0.000 0.896 150 L HN 0.508 nan 8.230 nan 0.000 0.433 151 K N -0.840 119.412 120.400 -0.246 0.000 2.281 151 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 151 K C 1.744 178.373 176.600 0.050 0.000 1.046 151 K CA 1.066 57.373 56.287 0.033 0.000 0.938 151 K CB 0.258 32.824 32.500 0.110 0.000 0.737 151 K HN 0.168 nan 8.250 nan 0.000 0.458 152 K N -0.001 120.404 120.400 0.007 0.000 2.287 152 K HA 0.074 4.394 4.320 -0.000 0.000 0.199 152 K C 1.931 178.544 176.600 0.023 0.000 1.061 152 K CA 0.717 57.020 56.287 0.026 0.000 0.976 152 K CB 0.315 32.827 32.500 0.021 0.000 0.898 152 K HN 0.327 nan 8.250 nan 0.000 0.492 153 I N -2.314 118.260 120.570 0.006 0.000 3.860 153 I HA 0.161 4.331 4.170 -0.000 0.000 0.319 153 I C 0.471 176.605 176.117 0.029 0.000 1.279 153 I CA -0.490 60.815 61.300 0.008 0.000 1.220 153 I CB -0.107 37.892 38.000 -0.002 0.000 1.027 153 I HN -0.178 nan 8.210 nan 0.000 0.428 154 Y N 2.539 122.783 120.300 -0.092 0.000 2.346 154 Y HA 0.441 4.991 4.550 -0.000 0.000 0.330 154 Y C -0.281 175.632 175.900 0.022 0.000 1.178 154 Y CA -0.210 57.857 58.100 -0.054 0.000 1.331 154 Y CB 0.978 39.366 38.460 -0.120 0.000 1.253 154 Y HN 0.035 nan 8.280 nan 0.000 0.529 155 S N 8.497 123.735 115.700 -0.769 0.000 2.596 155 S HA 0.354 4.824 4.470 -0.000 0.000 0.318 155 S C -2.789 171.313 174.600 -0.829 0.000 1.097 155 S CA -1.365 56.495 58.200 -0.567 0.000 1.080 155 S CB 1.335 64.370 63.200 -0.275 0.000 0.991 155 S HN 0.527 nan 8.310 nan 0.000 0.471 156 P HA 0.087 nan 4.420 nan 0.000 0.268 156 P C -0.326 176.927 177.300 -0.078 0.000 1.205 156 P CA 0.341 63.349 63.100 -0.155 0.000 0.771 156 P CB 0.267 32.017 31.700 0.083 0.000 0.858 157 D N -1.057 119.358 120.400 0.024 0.000 2.911 157 D HA -0.134 4.506 4.640 -0.000 0.000 0.227 157 D C 0.486 176.809 176.300 0.038 0.000 1.164 157 D CA 1.097 55.128 54.000 0.051 0.000 0.782 157 D CB -1.291 39.530 40.800 0.035 0.000 1.094 157 D HN 0.607 nan 8.370 nan 0.000 0.425 158 S N 0.528 116.229 115.700 0.001 0.000 2.626 158 S HA 0.278 4.748 4.470 -0.000 0.000 0.257 158 S C 0.394 175.034 174.600 0.066 0.000 1.288 158 S CA -0.647 57.543 58.200 -0.016 0.000 0.980 158 S CB 1.953 65.093 63.200 -0.101 0.000 0.975 158 S HN 0.266 nan 8.310 nan 0.000 0.577 159 D N -1.017 119.389 120.400 0.011 0.000 2.423 159 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 159 D C 0.787 176.997 176.300 -0.149 0.000 1.174 159 D CA -0.640 53.374 54.000 0.024 0.000 1.008 159 D CB 0.741 41.540 40.800 -0.001 0.000 1.101 159 D HN 0.752 nan 8.370 nan 0.000 0.516 160 E N -0.355 119.700 120.200 -0.242 0.000 2.058 160 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 160 E C 1.601 177.978 176.600 -0.372 0.000 0.997 160 E CA 1.446 57.469 56.400 -0.628 0.000 0.801 160 E CB 0.064 29.579 29.700 -0.307 0.000 0.746 160 E HN 0.521 nan 8.360 nan 0.000 0.450 161 E N -0.128 119.958 120.200 -0.191 0.000 2.085 161 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 161 E C 1.905 178.431 176.600 -0.124 0.000 0.994 161 E CA 2.118 58.440 56.400 -0.130 0.000 0.801 161 E CB -0.394 29.256 29.700 -0.083 0.000 0.743 161 E HN 0.168 nan 8.360 nan 0.000 0.453 162 T N -0.031 114.449 114.554 -0.124 0.000 2.777 162 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 162 T C 1.788 176.428 174.700 -0.099 0.000 1.040 162 T CA 1.399 63.440 62.100 -0.098 0.000 1.141 162 T CB -0.482 68.332 68.868 -0.089 0.000 0.868 162 T HN 0.359 nan 8.240 nan 0.000 0.444 163 A N 1.118 123.847 122.820 -0.151 0.000 1.902 163 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 163 A C 2.300 179.843 177.584 -0.067 0.000 1.181 163 A CA 1.144 53.126 52.037 -0.092 0.000 0.623 163 A CB -0.892 17.986 19.000 -0.204 0.000 0.818 163 A HN 0.454 nan 8.150 nan 0.000 0.443 164 L N -1.241 119.902 121.223 -0.133 0.000 2.083 164 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 164 L C 2.833 179.681 176.870 -0.037 0.000 1.083 164 L CA 1.698 56.494 54.840 -0.074 0.000 0.752 164 L CB -0.305 41.698 42.059 -0.093 0.000 0.899 164 L HN 0.464 nan 8.230 nan 0.000 0.433 165 R N -0.292 120.178 120.500 -0.049 0.000 2.075 165 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 165 R C 2.308 178.599 176.300 -0.014 0.000 1.126 165 R CA 1.303 57.381 56.100 -0.036 0.000 0.963 165 R CB -0.213 30.058 30.300 -0.049 0.000 0.858 165 R HN 0.342 nan 8.270 nan 0.000 0.435 166 A N 0.624 123.442 122.820 -0.002 0.000 1.933 166 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 166 A C 2.290 179.897 177.584 0.037 0.000 1.175 166 A CA 1.623 53.673 52.037 0.022 0.000 0.628 166 A CB -0.696 18.338 19.000 0.056 0.000 0.814 166 A HN 0.530 nan 8.150 nan 0.000 0.444 167 A N -0.083 122.766 122.820 0.048 0.000 1.845 167 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 167 A C 1.943 179.563 177.584 0.060 0.000 1.195 167 A CA 1.745 53.818 52.037 0.060 0.000 0.616 167 A CB -0.635 18.406 19.000 0.068 0.000 0.832 167 A HN 0.387 nan 8.150 nan 0.000 0.443 168 I N 0.102 120.702 120.570 0.051 0.000 2.335 168 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 168 I C 2.335 178.510 176.117 0.097 0.000 1.129 168 I CA 1.792 63.134 61.300 0.070 0.000 1.402 168 I CB -0.444 37.584 38.000 0.047 0.000 1.069 168 I HN 0.575 nan 8.210 nan 0.000 0.424 169 E N 0.121 120.359 120.200 0.064 0.000 2.072 169 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 169 E C 2.369 179.041 176.600 0.120 0.000 0.982 169 E CA 1.408 57.855 56.400 0.078 0.000 0.803 169 E CB -0.015 29.696 29.700 0.020 0.000 0.755 169 E HN 0.563 nan 8.360 nan 0.000 0.453 170 S N 0.655 116.400 115.700 0.075 0.000 2.382 170 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 170 S C 2.076 176.729 174.600 0.089 0.000 1.027 170 S CA 0.913 59.152 58.200 0.065 0.000 0.991 170 S CB -0.559 62.653 63.200 0.020 0.000 0.823 170 S HN 0.300 nan 8.310 nan 0.000 0.469 171 L N -0.655 120.625 121.223 0.096 0.000 2.141 171 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 171 L C 2.613 179.531 176.870 0.081 0.000 1.094 171 L CA 1.567 56.458 54.840 0.086 0.000 0.763 171 L CB -0.602 41.510 42.059 0.088 0.000 0.908 171 L HN 0.330 nan 8.230 nan 0.000 0.437 172 Y N 0.996 121.305 120.300 0.015 0.000 2.163 172 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 172 Y C 2.385 178.276 175.900 -0.014 0.000 1.136 172 Y CA 1.657 59.760 58.100 0.004 0.000 1.147 172 Y CB -0.076 38.389 38.460 0.007 0.000 0.987 172 Y HN 0.177 nan 8.280 nan 0.000 0.509 173 D N -0.047 120.425 120.400 0.119 0.000 2.178 173 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 173 D C 2.174 178.427 176.300 -0.078 0.000 0.980 173 D CA 1.255 55.276 54.000 0.034 0.000 0.842 173 D CB -0.265 40.596 40.800 0.101 0.000 0.948 173 D HN 0.506 nan 8.370 nan 0.000 0.472 174 A N 1.172 123.976 122.820 -0.028 0.000 1.873 174 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 174 A C 2.321 179.799 177.584 -0.177 0.000 1.186 174 A CA 1.957 53.976 52.037 -0.030 0.000 0.616 174 A CB -0.649 18.387 19.000 0.061 0.000 0.823 174 A HN 0.221 nan 8.150 nan 0.000 0.442 175 A N -0.575 122.134 122.820 -0.185 0.000 2.067 175 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 175 A C 1.745 179.144 177.584 -0.308 0.000 1.158 175 A CA 1.956 53.857 52.037 -0.228 0.000 0.661 175 A CB -0.543 18.321 19.000 -0.227 0.000 0.801 175 A HN 0.489 nan 8.150 nan 0.000 0.452 176 D N -0.321 119.855 120.400 -0.372 0.000 2.224 176 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 176 D C 0.797 176.894 176.300 -0.338 0.000 0.965 176 D CA 1.217 55.010 54.000 -0.346 0.000 0.852 176 D CB 0.031 40.650 40.800 -0.302 0.000 0.947 176 D HN 0.421 nan 8.370 nan 0.000 0.494 177 D N -0.924 119.169 120.400 -0.511 0.000 2.474 177 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 177 D C -0.394 175.510 176.300 -0.661 0.000 1.120 177 D CA 0.024 53.589 54.000 -0.724 0.000 0.836 177 D CB 0.729 40.689 40.800 -1.399 0.000 1.019 177 D HN 0.158 nan 8.370 nan 0.000 0.507 178 D N 0.318 120.449 120.400 -0.449 0.000 2.469 178 D HA 0.062 4.702 4.640 -0.000 0.000 0.251 178 D C 1.162 177.388 176.300 -0.122 0.000 1.173 178 D CA -0.441 53.444 54.000 -0.191 0.000 0.882 178 D CB 1.346 42.120 40.800 -0.044 0.000 1.129 178 D HN -0.197 nan 8.370 nan 0.000 0.549 179 S N 2.343 117.989 115.700 -0.091 0.000 2.465 179 S HA -0.139 4.331 4.470 -0.000 0.000 0.241 179 S C 1.739 176.311 174.600 -0.046 0.000 1.000 179 S CA 0.669 58.826 58.200 -0.071 0.000 0.964 179 S CB -0.124 63.045 63.200 -0.053 0.000 0.763 179 S HN 0.448 nan 8.310 nan 0.000 0.512 180 A N 0.589 123.393 122.820 -0.027 0.000 2.251 180 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 180 A C 2.000 179.579 177.584 -0.009 0.000 1.187 180 A CA 0.827 52.859 52.037 -0.009 0.000 0.823 180 A CB -0.515 18.491 19.000 0.010 0.000 0.846 180 A HN 0.504 nan 8.150 nan 0.000 0.486 181 T N -0.760 113.778 114.554 -0.025 0.000 3.044 181 T HA 0.423 4.773 4.350 -0.000 0.000 0.237 181 T C 0.986 175.663 174.700 -0.038 0.000 1.001 181 T CA 0.971 63.058 62.100 -0.021 0.000 1.160 181 T CB -0.149 68.707 68.868 -0.020 0.000 0.889 181 T HN 1.454 nan 8.240 nan 0.000 0.442 182 G N 1.133 109.891 108.800 -0.070 0.000 3.396 182 G HA2 0.191 4.151 3.960 -0.000 0.000 0.682 182 G HA3 0.191 4.151 3.960 -0.000 0.000 0.682 182 G C 0.113 174.971 174.900 -0.071 0.000 0.924 182 G CA -0.467 44.589 45.100 -0.073 0.000 0.770 182 G HN 0.635 nan 8.290 nan 0.000 0.484 183 G N 2.397 111.135 108.800 -0.103 0.000 2.531 183 G HA2 0.819 4.779 3.960 -0.000 0.000 0.281 183 G HA3 0.819 4.779 3.960 -0.000 0.000 0.281 183 G C -1.965 172.932 174.900 -0.004 0.000 1.382 183 G CA -0.806 44.250 45.100 -0.073 0.000 1.045 183 G HN 0.707 nan 8.290 nan 0.000 0.533 184 P HA 0.131 nan 4.420 nan 0.000 0.265 184 P C -0.908 176.380 177.300 -0.019 0.000 1.193 184 P CA 0.145 63.298 63.100 0.089 0.000 0.765 184 P CB 0.715 32.579 31.700 0.273 0.000 0.823 185 D N 3.264 123.554 120.400 -0.184 0.000 2.479 185 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 185 D C 0.978 177.157 176.300 -0.200 0.000 1.119 185 D CA -0.238 53.663 54.000 -0.164 0.000 0.922 185 D CB 0.244 40.936 40.800 -0.180 0.000 1.014 185 D HN 0.223 nan 8.370 nan 0.000 0.510 186 L N 1.729 122.920 121.223 -0.053 0.000 2.456 186 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 186 L C 1.971 178.835 176.870 -0.009 0.000 1.148 186 L CA 0.645 55.496 54.840 0.018 0.000 0.825 186 L CB -0.316 41.792 42.059 0.082 0.000 0.937 186 L HN 0.277 nan 8.230 nan 0.000 0.450 187 T N -0.286 114.244 114.554 -0.039 0.000 2.896 187 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 187 T C 1.871 176.545 174.700 -0.043 0.000 1.050 187 T CA 1.172 63.254 62.100 -0.030 0.000 1.140 187 T CB 0.042 68.891 68.868 -0.030 0.000 0.877 187 T HN 0.362 nan 8.240 nan 0.000 0.457 188 R N -0.107 120.343 120.500 -0.084 0.000 2.437 188 R HA 0.354 4.694 4.340 -0.000 0.000 0.257 188 R C 1.126 177.357 176.300 -0.115 0.000 0.927 188 R CA 0.238 56.288 56.100 -0.084 0.000 1.078 188 R CB 0.767 31.014 30.300 -0.089 0.000 1.161 188 R HN 0.295 nan 8.270 nan 0.000 0.529 189 G N 2.248 110.937 108.800 -0.185 0.000 2.298 189 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 189 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 189 G C -0.158 174.456 174.900 -0.476 0.000 1.075 189 G CA -0.011 44.957 45.100 -0.221 0.000 0.960 189 G HN 0.249 nan 8.290 nan 0.000 0.502 190 I N 0.032 120.121 120.570 -0.800 0.000 2.418 190 I HA 0.589 4.759 4.170 -0.000 0.000 0.287 190 I C -0.168 175.487 176.117 -0.771 0.000 1.008 190 I CA -1.158 59.816 61.300 -0.544 0.000 1.104 190 I CB 1.375 39.221 38.000 -0.257 0.000 1.264 190 I HN 0.126 nan 8.210 nan 0.000 0.438 191 Y N 5.043 125.348 120.300 0.009 0.000 2.634 191 Y HA 0.584 5.134 4.550 -0.000 0.000 0.340 191 Y C -2.460 173.449 175.900 0.015 0.000 1.058 191 Y CA -3.195 54.915 58.100 0.017 0.000 1.081 191 Y CB 0.199 38.670 38.460 0.019 0.000 1.295 191 Y HN 0.343 nan 8.280 nan 0.000 0.487 192 P HA 0.039 nan 4.420 nan 0.000 0.269 192 P C -0.262 177.100 177.300 0.103 0.000 1.211 192 P CA 0.120 63.287 63.100 0.111 0.000 0.781 192 P CB 0.401 32.166 31.700 0.109 0.000 0.877 193 T N -1.413 113.181 114.554 0.067 0.000 2.950 193 T HA 0.852 5.202 4.350 -0.000 0.000 0.288 193 T C -0.676 174.062 174.700 0.063 0.000 1.035 193 T CA -0.790 61.345 62.100 0.058 0.000 1.028 193 T CB 1.716 70.597 68.868 0.022 0.000 1.109 193 T HN 0.479 nan 8.240 nan 0.000 0.514 194 A N 0.502 123.367 122.820 0.074 0.000 2.612 194 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 194 A C -1.445 176.186 177.584 0.078 0.000 1.075 194 A CA -0.793 51.288 52.037 0.073 0.000 0.680 194 A CB 1.659 20.695 19.000 0.060 0.000 1.279 194 A HN 0.994 nan 8.150 nan 0.000 0.411 195 V N 1.061 121.009 119.914 0.057 0.000 2.760 195 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 195 V C -0.195 175.928 176.094 0.048 0.000 1.077 195 V CA -0.036 62.266 62.300 0.004 0.000 0.910 195 V CB 2.324 34.114 31.823 -0.055 0.000 1.008 195 V HN 1.297 nan 8.190 nan 0.000 0.424 196 T N 2.561 117.139 114.554 0.040 0.000 2.856 196 T HA 0.853 5.203 4.350 -0.000 0.000 0.283 196 T C -0.803 173.938 174.700 0.068 0.000 1.008 196 T CA -0.578 61.593 62.100 0.118 0.000 0.997 196 T CB 1.673 70.629 68.868 0.146 0.000 0.992 196 T HN 0.385 nan 8.240 nan 0.000 0.454 197 I N 1.912 122.542 120.570 0.100 0.000 2.498 197 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 197 I C 0.185 176.317 176.117 0.025 0.000 1.032 197 I CA -0.649 60.671 61.300 0.033 0.000 1.073 197 I CB 2.323 40.369 38.000 0.076 0.000 1.251 197 I HN 0.819 nan 8.210 nan 0.000 0.426 198 T N 1.966 116.450 114.554 -0.117 0.000 2.647 198 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 198 T C 0.460 174.698 174.700 -0.770 0.000 1.126 198 T CA -0.155 61.768 62.100 -0.295 0.000 1.040 198 T CB 1.677 70.472 68.868 -0.121 0.000 1.472 198 T HN 0.613 nan 8.240 nan 0.000 0.500 199 Q N 0.534 119.792 119.800 -0.904 0.000 2.217 199 Q HA -0.007 4.333 4.340 -0.000 0.000 0.209 199 Q C 1.760 177.627 176.000 -0.222 0.000 0.988 199 Q CA 2.638 58.017 55.803 -0.707 0.000 0.878 199 Q CB -0.603 27.972 28.738 -0.272 0.000 0.909 199 Q HN 0.661 nan 8.270 nan 0.000 0.424 200 A N -1.293 121.405 122.820 -0.202 0.000 2.218 200 A HA 0.508 4.828 4.320 -0.000 0.000 0.209 200 A C 0.927 178.360 177.584 -0.251 0.000 1.168 200 A CA 0.776 52.732 52.037 -0.134 0.000 0.804 200 A CB -0.307 18.634 19.000 -0.097 0.000 0.834 200 A HN 0.583 nan 8.150 nan 0.000 0.482 201 G N -2.060 106.488 108.800 -0.420 0.000 2.434 201 G HA2 0.451 4.411 3.960 -0.000 0.000 0.671 201 G HA3 0.451 4.411 3.960 -0.000 0.000 0.671 201 G C -0.242 174.446 174.900 -0.354 0.000 1.280 201 G CA -0.381 44.318 45.100 -0.668 0.000 0.975 201 G HN 1.470 nan 8.290 nan 0.000 0.510 202 A N -0.685 121.946 122.820 -0.314 0.000 2.276 202 A HA 0.771 5.091 4.320 -0.000 0.000 0.300 202 A C 0.142 177.621 177.584 -0.176 0.000 1.235 202 A CA -0.036 51.892 52.037 -0.181 0.000 0.867 202 A CB 0.988 19.904 19.000 -0.140 0.000 1.137 202 A HN 1.856 nan 8.150 nan 0.000 0.527 203 V N 3.399 123.227 119.914 -0.144 0.000 2.823 203 V HA 0.323 4.443 4.120 -0.000 0.000 0.312 203 V C -0.377 175.631 176.094 -0.144 0.000 1.072 203 V CA -0.873 61.354 62.300 -0.121 0.000 0.937 203 V CB 1.844 33.638 31.823 -0.048 0.000 1.013 203 V HN 0.889 nan 8.190 nan 0.000 0.430 204 H N 2.039 121.109 119.070 0.000 0.000 2.668 204 H HA 0.324 4.880 4.556 -0.000 0.000 0.303 204 H C -0.273 175.055 175.328 -0.001 0.000 1.074 204 H CA -0.170 55.879 56.048 0.001 0.000 1.406 204 H CB 1.689 31.448 29.762 -0.005 0.000 1.442 204 H HN 0.383 nan 8.280 nan 0.000 0.482 205 V N 4.129 124.110 119.914 0.112 0.000 2.599 205 V HA -0.084 4.036 4.120 -0.000 0.000 0.300 205 V C 0.966 177.094 176.094 0.056 0.000 1.034 205 V CA -0.157 62.179 62.300 0.060 0.000 1.115 205 V CB 0.647 32.494 31.823 0.039 0.000 0.934 205 V HN 0.869 nan 8.190 nan 0.000 0.485 206 S N 3.210 118.927 115.700 0.028 0.000 2.568 206 S HA 0.050 4.520 4.470 -0.000 0.000 0.282 206 S C 1.003 175.603 174.600 -0.000 0.000 1.338 206 S CA 0.121 58.329 58.200 0.014 0.000 1.045 206 S CB 0.497 63.697 63.200 -0.000 0.000 0.873 206 S HN 0.943 nan 8.310 nan 0.000 0.516 207 E N 0.827 121.030 120.200 0.004 0.000 2.516 207 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 207 E C 1.106 177.672 176.600 -0.056 0.000 1.069 207 E CA 0.925 57.330 56.400 0.008 0.000 0.876 207 E CB -0.225 29.509 29.700 0.057 0.000 0.843 207 E HN 0.869 nan 8.360 nan 0.000 0.530 208 E N 0.526 120.693 120.200 -0.056 0.000 2.170 208 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 208 E C 1.582 178.111 176.600 -0.118 0.000 0.981 208 E CA 1.300 57.649 56.400 -0.085 0.000 0.830 208 E CB 0.195 29.866 29.700 -0.049 0.000 0.775 208 E HN 0.257 nan 8.360 nan 0.000 0.470 209 T N 0.535 115.035 114.554 -0.089 0.000 2.896 209 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 209 T C 2.244 176.871 174.700 -0.122 0.000 1.050 209 T CA 1.646 63.693 62.100 -0.089 0.000 1.140 209 T CB -0.300 68.536 68.868 -0.053 0.000 0.877 209 T HN 0.350 nan 8.240 nan 0.000 0.457 210 T N 0.435 114.913 114.554 -0.127 0.000 2.777 210 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 210 T C 2.259 176.738 174.700 -0.368 0.000 1.040 210 T CA 1.510 63.527 62.100 -0.138 0.000 1.141 210 T CB -0.693 68.156 68.868 -0.032 0.000 0.868 210 T HN 0.298 nan 8.240 nan 0.000 0.444 211 S N 1.280 116.597 115.700 -0.637 0.000 2.359 211 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 211 S C 2.210 176.480 174.600 -0.550 0.000 1.035 211 S CA 1.842 59.340 58.200 -1.170 0.000 1.018 211 S CB -0.655 62.054 63.200 -0.818 0.000 0.876 211 S HN 0.706 nan 8.310 nan 0.000 0.448 212 E N 0.298 120.314 120.200 -0.306 0.000 2.051 212 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 212 E C 2.207 178.719 176.600 -0.146 0.000 0.991 212 E CA 1.435 57.728 56.400 -0.179 0.000 0.799 212 E CB -0.298 29.327 29.700 -0.125 0.000 0.748 212 E HN 0.603 nan 8.360 nan 0.000 0.449 213 L N 0.441 121.580 121.223 -0.139 0.000 2.083 213 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 213 L C 2.695 179.516 176.870 -0.082 0.000 1.083 213 L CA 1.073 55.856 54.840 -0.095 0.000 0.752 213 L CB -0.459 41.557 42.059 -0.071 0.000 0.899 213 L HN 0.218 nan 8.230 nan 0.000 0.433 214 A N -0.027 122.742 122.820 -0.085 0.000 1.855 214 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 214 A C 2.298 179.875 177.584 -0.012 0.000 1.191 214 A CA 1.482 53.526 52.037 0.012 0.000 0.613 214 A CB -0.442 18.659 19.000 0.169 0.000 0.829 214 A HN 0.202 nan 8.150 nan 0.000 0.442 215 R N -0.455 120.023 120.500 -0.037 0.000 2.117 215 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 215 R C 2.332 178.598 176.300 -0.057 0.000 1.143 215 R CA 1.882 57.968 56.100 -0.023 0.000 0.968 215 R CB -0.597 29.679 30.300 -0.039 0.000 0.863 215 R HN 0.675 nan 8.270 nan 0.000 0.444 216 R N 0.072 120.525 120.500 -0.078 0.000 2.062 216 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 216 R C 1.902 178.127 176.300 -0.125 0.000 1.136 216 R CA 1.532 57.579 56.100 -0.087 0.000 0.948 216 R CB -0.223 30.028 30.300 -0.081 0.000 0.845 216 R HN 0.089 nan 8.270 nan 0.000 0.430 217 I N 0.806 121.275 120.570 -0.168 0.000 2.208 217 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 217 I C 2.436 178.313 176.117 -0.400 0.000 1.097 217 I CA 1.141 62.265 61.300 -0.294 0.000 1.363 217 I CB -1.091 36.682 38.000 -0.378 0.000 1.051 217 I HN 0.107 nan 8.210 nan 0.000 0.413 218 V N 1.516 121.238 119.914 -0.320 0.000 2.287 218 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 218 V C 2.875 178.892 176.094 -0.128 0.000 1.053 218 V CA 1.972 64.139 62.300 -0.221 0.000 1.027 218 V CB -1.147 30.654 31.823 -0.035 0.000 0.646 218 V HN 0.479 nan 8.190 nan 0.000 0.447 219 A N -0.430 122.333 122.820 -0.096 0.000 1.902 219 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 219 A C 2.156 179.697 177.584 -0.071 0.000 1.181 219 A CA 1.914 53.913 52.037 -0.063 0.000 0.623 219 A CB -0.509 18.460 19.000 -0.051 0.000 0.818 219 A HN 0.635 nan 8.150 nan 0.000 0.443 220 E N -0.787 119.354 120.200 -0.098 0.000 2.110 220 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 220 E C 2.273 178.827 176.600 -0.077 0.000 0.988 220 E CA 0.952 57.301 56.400 -0.085 0.000 0.804 220 E CB -0.090 29.551 29.700 -0.099 0.000 0.745 220 E HN 0.332 nan 8.360 nan 0.000 0.458 221 R N -0.026 120.409 120.500 -0.109 0.000 2.075 221 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 221 R C 2.318 178.608 176.300 -0.017 0.000 1.114 221 R CA 0.998 57.063 56.100 -0.058 0.000 0.972 221 R CB -0.987 29.272 30.300 -0.067 0.000 0.869 221 R HN 0.133 nan 8.270 nan 0.000 0.437 222 T N 1.307 115.848 114.554 -0.021 0.000 2.849 222 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 222 T C 1.211 175.908 174.700 -0.005 0.000 1.066 222 T CA 0.920 63.019 62.100 -0.001 0.000 1.130 222 T CB -0.074 68.793 68.868 -0.002 0.000 0.864 222 T HN 0.328 nan 8.240 nan 0.000 0.481 223 E N 1.562 121.752 120.200 -0.016 0.000 2.322 223 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 223 E C -0.230 176.365 176.600 -0.008 0.000 1.198 223 E CA -0.233 56.159 56.400 -0.013 0.000 1.132 223 E CB -0.160 29.528 29.700 -0.020 0.000 1.213 223 E HN 0.283 nan 8.360 nan 0.000 0.450 224 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 224 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 224 Q CA 0.000 55.804 55.803 0.002 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