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 3m5y_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPGXXX XXXXPGETLR FADAIIAGRS DATA SEQUENCE IYLADNPAAA AAGIIESIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.314 176.300 0.023 0.000 0.893 5 R CA 0.000 56.127 56.100 0.045 0.000 0.921 5 R CB 0.000 30.335 30.300 0.058 0.000 0.687 6 V N 2.448 122.367 119.914 0.008 0.000 2.515 6 V HA -0.125 4.004 4.120 0.016 0.000 0.250 6 V C 1.206 177.285 176.094 -0.025 0.000 1.058 6 V CA 2.593 64.889 62.300 -0.007 0.000 1.064 6 V CB -0.115 31.704 31.823 -0.006 0.000 0.675 6 V HN 0.869 nan 8.190 nan 0.000 0.461 7 D N 0.455 120.840 120.400 -0.025 0.000 2.340 7 D HA 0.025 4.675 4.640 0.016 0.000 0.220 7 D C 0.581 176.835 176.300 -0.076 0.000 1.039 7 D CA 0.863 54.838 54.000 -0.043 0.000 0.866 7 D CB -0.433 40.349 40.800 -0.030 0.000 0.913 7 D HN 0.494 nan 8.370 nan 0.000 0.523 8 V N -1.905 117.957 119.914 -0.087 0.000 2.881 8 V HA 0.555 4.684 4.120 0.016 0.000 0.316 8 V C 0.597 176.517 176.094 -0.290 0.000 1.070 8 V CA -1.513 60.670 62.300 -0.195 0.000 0.976 8 V CB 1.615 33.359 31.823 -0.132 0.000 1.038 8 V HN 0.140 nan 8.190 nan 0.000 0.446 9 M N 1.076 120.372 119.600 -0.506 0.000 2.250 9 M HA 0.322 4.811 4.480 0.016 0.000 0.337 9 M C -0.172 175.920 176.300 -0.346 0.000 1.161 9 M CA 0.506 55.555 55.300 -0.419 0.000 1.088 9 M CB 0.109 32.457 32.600 -0.419 0.000 1.639 9 M HN 0.805 nan 8.290 nan 0.000 0.447 10 D N 3.386 123.706 120.400 -0.134 0.000 2.359 10 D HA 0.335 4.984 4.640 0.016 0.000 0.230 10 D C -1.381 174.936 176.300 0.028 0.000 1.118 10 D CA -0.272 53.717 54.000 -0.018 0.000 0.844 10 D CB 1.371 42.169 40.800 -0.003 0.000 1.059 10 D HN 0.528 nan 8.370 nan 0.000 0.493 11 V N 6.056 126.041 119.914 0.118 0.000 2.350 11 V HA 0.178 4.307 4.120 0.016 0.000 0.276 11 V C 0.828 176.992 176.094 0.117 0.000 1.028 11 V CA -0.678 61.709 62.300 0.144 0.000 0.860 11 V CB 1.360 33.339 31.823 0.260 0.000 0.990 11 V HN 0.606 nan 8.190 nan 0.000 0.453 12 M N 5.899 125.552 119.600 0.088 0.000 2.284 12 M HA 0.077 4.567 4.480 0.016 0.000 0.351 12 M C 0.978 177.330 176.300 0.086 0.000 1.443 12 M CA 0.675 56.022 55.300 0.078 0.000 1.031 12 M CB -0.253 32.388 32.600 0.068 0.000 1.893 12 M HN 0.827 nan 8.290 nan 0.000 0.456 13 N N 3.494 122.242 118.700 0.079 0.000 2.732 13 N HA -0.244 4.505 4.740 0.016 0.000 0.250 13 N C -0.456 175.093 175.510 0.066 0.000 1.097 13 N CA 1.502 54.594 53.050 0.071 0.000 0.812 13 N CB -1.063 37.472 38.487 0.081 0.000 1.148 13 N HN 0.896 nan 8.380 nan 0.000 0.572 14 R N -2.474 118.076 120.500 0.084 0.000 3.758 14 R HA -0.214 4.135 4.340 0.016 0.000 0.299 14 R C -0.438 175.903 176.300 0.069 0.000 1.182 14 R CA 1.030 57.181 56.100 0.085 0.000 0.809 14 R CB -1.577 28.757 30.300 0.057 0.000 1.249 14 R HN 0.291 nan 8.270 nan 0.000 0.497 15 L N 0.924 122.191 121.223 0.073 0.000 2.404 15 L HA 0.520 4.869 4.340 0.016 0.000 0.272 15 L C -0.478 176.432 176.870 0.066 0.000 0.980 15 L CA -0.604 54.270 54.840 0.057 0.000 0.836 15 L CB 1.540 43.627 42.059 0.047 0.000 1.238 15 L HN 0.085 nan 8.230 nan 0.000 0.408 16 I N 5.132 125.735 120.570 0.056 0.000 2.359 16 I HA 0.294 4.473 4.170 0.016 0.000 0.294 16 I C -0.530 175.611 176.117 0.039 0.000 0.987 16 I CA -0.869 60.460 61.300 0.047 0.000 1.225 16 I CB 1.727 39.747 38.000 0.032 0.000 1.366 16 I HN 0.478 nan 8.210 nan 0.000 0.466 17 L N 7.155 128.405 121.223 0.045 0.000 2.313 17 L HA 0.483 4.832 4.340 0.016 0.000 0.282 17 L C 0.265 177.167 176.870 0.052 0.000 1.092 17 L CA 0.081 54.958 54.840 0.062 0.000 0.831 17 L CB 0.840 42.941 42.059 0.072 0.000 1.159 17 L HN 0.683 nan 8.230 nan 0.000 0.442 18 A N 6.310 129.181 122.820 0.085 0.000 2.506 18 A HA 0.440 4.770 4.320 0.016 0.000 0.320 18 A C 0.010 177.669 177.584 0.125 0.000 1.424 18 A CA -0.510 51.573 52.037 0.077 0.000 1.044 18 A CB -0.363 18.693 19.000 0.092 0.000 1.140 18 A HN 0.761 nan 8.150 nan 0.000 0.538 19 M N 3.014 122.616 119.600 0.003 0.000 2.725 19 M HA 0.257 4.746 4.480 0.016 0.000 0.322 19 M C -0.614 175.565 176.300 -0.201 0.000 1.393 19 M CA -0.702 54.548 55.300 -0.083 0.000 1.452 19 M CB -0.399 32.190 32.600 -0.019 0.000 1.242 19 M HN 0.504 nan 8.290 nan 0.000 0.487 20 D N 3.035 123.204 120.400 -0.385 0.000 2.349 20 D HA 0.159 4.809 4.640 0.016 0.000 0.214 20 D C 0.117 176.208 176.300 -0.349 0.000 1.063 20 D CA 0.271 54.103 54.000 -0.279 0.000 0.847 20 D CB 0.112 40.874 40.800 -0.063 0.000 0.933 20 D HN 0.489 nan 8.370 nan 0.000 0.513 21 L N 0.689 121.607 121.223 -0.508 0.000 2.456 21 L HA 0.149 4.499 4.340 0.016 0.000 0.272 21 L C 1.645 178.448 176.870 -0.112 0.000 1.189 21 L CA 0.080 54.749 54.840 -0.285 0.000 0.846 21 L CB 0.771 42.679 42.059 -0.250 0.000 1.111 21 L HN -0.222 nan 8.230 nan 0.000 0.475 22 M N 1.786 121.353 119.600 -0.055 0.000 2.441 22 M HA 0.052 4.541 4.480 0.016 0.000 0.244 22 M C 0.062 176.367 176.300 0.008 0.000 1.122 22 M CA 0.105 55.396 55.300 -0.016 0.000 1.041 22 M CB -0.091 32.505 32.600 -0.007 0.000 1.438 22 M HN 0.692 nan 8.290 nan 0.000 0.484 23 N N -0.038 118.668 118.700 0.011 0.000 2.362 23 N HA 0.221 4.970 4.740 0.016 0.000 0.298 23 N C 0.386 175.926 175.510 0.050 0.000 1.048 23 N CA -0.720 52.347 53.050 0.028 0.000 0.858 23 N CB 1.068 39.569 38.487 0.022 0.000 1.218 23 N HN -0.012 nan 8.380 nan 0.000 0.488 24 R N 1.751 122.288 120.500 0.063 0.000 2.096 24 R HA -0.153 4.196 4.340 0.016 0.000 0.235 24 R C 0.150 176.495 176.300 0.075 0.000 1.127 24 R CA 1.694 57.850 56.100 0.093 0.000 0.968 24 R CB -0.222 30.127 30.300 0.081 0.000 0.861 24 R HN 0.692 nan 8.270 nan 0.000 0.440 25 D N 0.832 121.261 120.400 0.047 0.000 2.084 25 D HA -0.156 4.493 4.640 0.016 0.000 0.194 25 D C 1.467 177.792 176.300 0.042 0.000 0.990 25 D CA 1.411 55.432 54.000 0.035 0.000 0.826 25 D CB -0.423 40.392 40.800 0.026 0.000 0.971 25 D HN 0.295 nan 8.370 nan 0.000 0.453 26 D N 0.638 121.064 120.400 0.042 0.000 2.117 26 D HA -0.088 4.561 4.640 0.016 0.000 0.197 26 D C 2.026 178.359 176.300 0.054 0.000 0.987 26 D CA 1.268 55.294 54.000 0.042 0.000 0.829 26 D CB -0.381 40.438 40.800 0.033 0.000 0.961 26 D HN 0.150 nan 8.370 nan 0.000 0.460 27 A N 0.689 123.557 122.820 0.080 0.000 1.877 27 A HA -0.111 4.219 4.320 0.016 0.000 0.216 27 A C 2.383 180.057 177.584 0.149 0.000 1.186 27 A CA 0.920 53.049 52.037 0.153 0.000 0.620 27 A CB -0.797 18.362 19.000 0.265 0.000 0.822 27 A HN 0.196 nan 8.150 nan 0.000 0.443 28 L N -1.202 120.067 121.223 0.078 0.000 2.093 28 L HA -0.157 4.193 4.340 0.016 0.000 0.208 28 L C 2.821 179.741 176.870 0.083 0.000 1.085 28 L CA 1.690 56.540 54.840 0.017 0.000 0.755 28 L CB -0.439 41.605 42.059 -0.026 0.000 0.904 28 L HN 0.481 nan 8.230 nan 0.000 0.435 29 R N 0.050 120.581 120.500 0.051 0.000 2.062 29 R HA -0.126 4.223 4.340 0.016 0.000 0.231 29 R C 2.240 178.549 176.300 0.015 0.000 1.136 29 R CA 1.513 57.637 56.100 0.041 0.000 0.948 29 R CB -0.228 30.094 30.300 0.036 0.000 0.845 29 R HN 0.102 nan 8.270 nan 0.000 0.430 30 V N 0.725 120.654 119.914 0.024 0.000 2.392 30 V HA -0.235 3.894 4.120 0.016 0.000 0.249 30 V C 2.181 178.255 176.094 -0.033 0.000 1.059 30 V CA 2.304 64.621 62.300 0.028 0.000 1.051 30 V CB -0.510 31.362 31.823 0.081 0.000 0.658 30 V HN 0.509 nan 8.190 nan 0.000 0.455 31 T N 0.149 114.638 114.554 -0.109 0.000 2.812 31 T HA -0.049 4.311 4.350 0.016 0.000 0.264 31 T C 1.964 176.275 174.700 -0.649 0.000 1.042 31 T CA 1.317 63.216 62.100 -0.336 0.000 1.140 31 T CB -0.608 68.010 68.868 -0.418 0.000 0.870 31 T HN 0.600 nan 8.240 nan 0.000 0.445 32 G N 1.567 110.032 108.800 -0.559 0.000 2.475 32 G HA2 -0.227 3.743 3.960 0.016 0.000 0.220 32 G HA3 -0.227 3.743 3.960 0.016 0.000 0.220 32 G C 1.336 176.124 174.900 -0.186 0.000 1.125 32 G CA 0.671 45.583 45.100 -0.314 0.000 0.755 32 G HN 0.546 nan 8.290 nan 0.000 0.565 33 E N -0.234 119.888 120.200 -0.131 0.000 2.482 33 E HA 0.030 4.390 4.350 0.016 0.000 0.196 33 E C 2.125 178.681 176.600 -0.073 0.000 1.047 33 E CA 0.769 57.130 56.400 -0.066 0.000 0.869 33 E CB 0.205 29.899 29.700 -0.011 0.000 0.836 33 E HN 0.536 nan 8.360 nan 0.000 0.520 34 V N -1.937 117.910 119.914 -0.112 0.000 3.477 34 V HA 0.274 4.404 4.120 0.016 0.000 0.297 34 V C 1.644 177.665 176.094 -0.122 0.000 1.433 34 V CA -0.269 62.012 62.300 -0.031 0.000 1.052 34 V CB 0.504 32.370 31.823 0.072 0.000 0.895 34 V HN -0.058 nan 8.190 nan 0.000 0.438 35 R N 1.916 122.298 120.500 -0.197 0.000 2.293 35 R HA -0.055 4.295 4.340 0.016 0.000 0.219 35 R C 1.856 178.071 176.300 -0.141 0.000 1.091 35 R CA 1.879 57.891 56.100 -0.146 0.000 1.004 35 R CB -0.657 29.583 30.300 -0.099 0.000 0.865 35 R HN 0.766 nan 8.270 nan 0.000 0.469 36 E N -1.448 118.576 120.200 -0.293 0.000 2.216 36 E HA -0.153 4.206 4.350 0.016 0.000 0.192 36 E C 0.564 176.966 176.600 -0.330 0.000 0.988 36 E CA 0.864 57.030 56.400 -0.389 0.000 0.834 36 E CB 0.066 29.381 29.700 -0.641 0.000 0.772 36 E HN 0.442 nan 8.360 nan 0.000 0.479 37 Y N -0.629 119.667 120.300 -0.006 0.000 2.507 37 Y HA 0.351 4.911 4.550 0.015 0.000 0.263 37 Y C 0.578 176.481 175.900 0.005 0.000 1.093 37 Y CA 0.033 58.133 58.100 -0.000 0.000 1.285 37 Y CB 0.751 39.208 38.460 -0.005 0.000 1.115 37 Y HN -0.114 nan 8.280 nan 0.000 0.533 38 I N 0.807 121.445 120.570 0.114 0.000 2.582 38 I HA 0.185 4.364 4.170 0.016 0.000 0.292 38 I C -0.383 175.763 176.117 0.048 0.000 1.066 38 I CA -0.534 60.816 61.300 0.082 0.000 1.053 38 I CB 2.265 40.310 38.000 0.074 0.000 1.241 38 I HN -0.054 nan 8.210 nan 0.000 0.421 39 D N 1.935 122.371 120.400 0.059 0.000 2.469 39 D HA 0.087 4.736 4.640 0.016 0.000 0.215 39 D C -0.202 176.139 176.300 0.069 0.000 1.154 39 D CA 0.061 54.097 54.000 0.060 0.000 0.832 39 D CB 0.747 41.580 40.800 0.055 0.000 1.008 39 D HN 0.309 nan 8.370 nan 0.000 0.506 40 T N 0.470 115.063 114.554 0.066 0.000 2.890 40 T HA 0.486 4.845 4.350 0.016 0.000 0.295 40 T C -0.795 173.930 174.700 0.043 0.000 0.993 40 T CA -0.523 61.611 62.100 0.057 0.000 0.979 40 T CB 2.218 71.126 68.868 0.065 0.000 0.967 40 T HN -0.129 nan 8.240 nan 0.000 0.441 41 V N 3.627 123.560 119.914 0.031 0.000 2.495 41 V HA 0.525 4.655 4.120 0.016 0.000 0.298 41 V C 0.018 176.063 176.094 -0.081 0.000 1.031 41 V CA -0.998 61.305 62.300 0.006 0.000 0.871 41 V CB 1.979 33.846 31.823 0.073 0.000 0.988 41 V HN 0.715 nan 8.190 nan 0.000 0.432 42 K N 4.922 125.263 120.400 -0.099 0.000 2.240 42 K HA 0.682 5.011 4.320 0.016 0.000 0.271 42 K C -0.957 175.536 176.600 -0.178 0.000 1.018 42 K CA -0.532 55.659 56.287 -0.159 0.000 0.874 42 K CB 1.057 33.471 32.500 -0.144 0.000 1.098 42 K HN 0.700 nan 8.250 nan 0.000 0.458 43 I N 0.651 121.079 120.570 -0.237 0.000 2.646 43 I HA 0.704 4.883 4.170 0.016 0.000 0.299 43 I C -0.058 175.974 176.117 -0.142 0.000 1.036 43 I CA -0.484 60.685 61.300 -0.218 0.000 1.074 43 I CB 2.127 39.938 38.000 -0.315 0.000 1.258 43 I HN 0.558 nan 8.210 nan 0.000 0.430 44 G N 2.700 111.472 108.800 -0.046 0.000 3.108 44 G HA2 0.378 4.347 3.960 0.016 0.000 0.268 44 G HA3 0.378 4.347 3.960 0.016 0.000 0.268 44 G C -0.238 174.720 174.900 0.097 0.000 1.361 44 G CA -0.634 44.486 45.100 0.033 0.000 1.047 44 G HN 0.718 nan 8.290 nan 0.000 0.540 45 Y N 0.331 120.673 120.300 0.071 0.000 2.274 45 Y HA -0.062 4.497 4.550 0.015 0.000 0.290 45 Y C 0.042 175.903 175.900 -0.066 0.000 1.145 45 Y CA 1.129 59.166 58.100 -0.105 0.000 1.203 45 Y CB -0.482 37.857 38.460 -0.201 0.000 0.984 45 Y HN 0.322 nan 8.280 nan 0.000 0.533 46 P HA -0.220 nan 4.420 nan 0.000 0.215 46 P C 1.588 178.907 177.300 0.032 0.000 1.153 46 P CA 1.268 64.398 63.100 0.049 0.000 0.853 46 P CB 0.008 31.722 31.700 0.025 0.000 0.788 47 L N -0.009 121.230 121.223 0.026 0.000 2.044 47 L HA -0.081 4.268 4.340 0.016 0.000 0.205 47 L C 2.208 179.104 176.870 0.043 0.000 1.075 47 L CA 1.615 56.466 54.840 0.019 0.000 0.747 47 L CB -1.398 40.652 42.059 -0.015 0.000 0.903 47 L HN -0.120 nan 8.230 nan 0.000 0.435 48 V N -2.532 117.425 119.914 0.071 0.000 2.515 48 V HA -0.200 3.929 4.120 0.016 0.000 0.250 48 V C 2.332 178.461 176.094 0.058 0.000 1.058 48 V CA 1.774 64.128 62.300 0.089 0.000 1.064 48 V CB -1.028 30.893 31.823 0.164 0.000 0.675 48 V HN 0.433 nan 8.190 nan 0.000 0.461 49 L N 0.408 121.657 121.223 0.043 0.000 2.217 49 L HA -0.033 4.317 4.340 0.016 0.000 0.211 49 L C 2.745 179.611 176.870 -0.007 0.000 1.107 49 L CA 1.502 56.334 54.840 -0.013 0.000 0.783 49 L CB -0.563 41.460 42.059 -0.061 0.000 0.919 49 L HN 0.332 nan 8.230 nan 0.000 0.442 50 S N -0.779 114.927 115.700 0.010 0.000 2.395 50 S HA -0.045 4.434 4.470 0.016 0.000 0.225 50 S C 1.614 176.225 174.600 0.018 0.000 1.027 50 S CA 0.881 59.087 58.200 0.010 0.000 0.965 50 S CB 0.128 63.336 63.200 0.013 0.000 0.812 50 S HN 0.387 nan 8.310 nan 0.000 0.482 51 E N -0.137 120.082 120.200 0.031 0.000 2.514 51 E HA 0.335 4.694 4.350 0.016 0.000 0.215 51 E C 0.713 177.339 176.600 0.043 0.000 0.946 51 E CA 0.283 56.707 56.400 0.041 0.000 1.038 51 E CB 1.079 30.815 29.700 0.061 0.000 1.069 51 E HN 0.395 nan 8.360 nan 0.000 0.503 52 G N 1.730 110.555 108.800 0.041 0.000 2.697 52 G HA2 -0.183 3.786 3.960 0.016 0.000 0.686 52 G HA3 -0.183 3.786 3.960 0.016 0.000 0.686 52 G C 0.517 175.454 174.900 0.063 0.000 1.179 52 G CA -0.255 44.870 45.100 0.042 0.000 0.765 52 G HN -0.093 nan 8.290 nan 0.000 0.649 53 M N 0.507 120.147 119.600 0.066 0.000 2.358 53 M HA -0.034 4.455 4.480 0.016 0.000 0.264 53 M C 1.851 178.199 176.300 0.081 0.000 1.064 53 M CA 1.521 56.876 55.300 0.091 0.000 1.093 53 M CB -0.851 31.807 32.600 0.096 0.000 1.401 53 M HN 0.625 nan 8.290 nan 0.000 0.440 54 D N 0.520 120.960 120.400 0.067 0.000 2.265 54 D HA -0.123 4.526 4.640 0.016 0.000 0.208 54 D C 1.832 178.183 176.300 0.085 0.000 0.977 54 D CA 0.692 54.731 54.000 0.064 0.000 0.871 54 D CB -0.316 40.513 40.800 0.048 0.000 0.925 54 D HN 0.396 nan 8.370 nan 0.000 0.485 55 I N 0.204 120.837 120.570 0.104 0.000 2.567 55 I HA -0.201 3.978 4.170 0.016 0.000 0.257 55 I C 1.890 178.130 176.117 0.205 0.000 1.184 55 I CA 0.633 62.035 61.300 0.171 0.000 1.451 55 I CB 0.156 38.264 38.000 0.180 0.000 1.089 55 I HN -0.056 nan 8.210 nan 0.000 0.441 56 I N 0.596 121.228 120.570 0.105 0.000 2.142 56 I HA -0.283 3.897 4.170 0.016 0.000 0.240 56 I C 2.687 178.879 176.117 0.125 0.000 1.078 56 I CA 1.390 62.732 61.300 0.070 0.000 1.343 56 I CB -0.590 37.429 38.000 0.031 0.000 1.046 56 I HN 0.250 nan 8.210 nan 0.000 0.405 57 A N 0.111 122.989 122.820 0.097 0.000 1.972 57 A HA -0.273 4.056 4.320 0.016 0.000 0.219 57 A C 2.276 179.905 177.584 0.075 0.000 1.169 57 A CA 1.969 54.052 52.037 0.077 0.000 0.635 57 A CB -0.654 18.378 19.000 0.052 0.000 0.810 57 A HN 0.536 nan 8.150 nan 0.000 0.446 58 E N -1.232 119.026 120.200 0.097 0.000 2.077 58 E HA -0.183 4.176 4.350 0.016 0.000 0.193 58 E C 1.623 178.213 176.600 -0.016 0.000 0.989 58 E CA 1.177 57.595 56.400 0.031 0.000 0.800 58 E CB -0.251 29.477 29.700 0.046 0.000 0.746 58 E HN 0.558 nan 8.360 nan 0.000 0.452 59 F N 1.123 121.049 119.950 -0.040 0.000 2.126 59 F HA -0.127 4.409 4.527 0.016 0.000 0.299 59 F C 2.551 178.359 175.800 0.012 0.000 1.096 59 F CA 1.502 59.522 58.000 0.034 0.000 1.255 59 F CB -0.178 38.928 39.000 0.177 0.000 0.997 59 F HN -0.036 nan 8.300 nan 0.000 0.479 60 R N 0.056 120.676 120.500 0.200 0.000 2.075 60 R HA -0.130 4.220 4.340 0.016 0.000 0.232 60 R C 2.098 178.415 176.300 0.029 0.000 1.126 60 R CA 1.414 57.587 56.100 0.122 0.000 0.963 60 R CB -0.311 30.045 30.300 0.094 0.000 0.858 60 R HN 0.272 nan 8.270 nan 0.000 0.435 61 K N 0.214 120.596 120.400 -0.030 0.000 2.062 61 K HA -0.060 4.269 4.320 0.016 0.000 0.205 61 K C 2.180 178.678 176.600 -0.169 0.000 1.051 61 K CA 1.062 57.302 56.287 -0.078 0.000 0.941 61 K CB -0.031 32.426 32.500 -0.072 0.000 0.719 61 K HN 0.098 nan 8.250 nan 0.000 0.440 62 R N -0.340 119.943 120.500 -0.361 0.000 2.115 62 R HA -0.017 4.332 4.340 0.016 0.000 0.226 62 R C 1.551 177.529 176.300 -0.535 0.000 1.100 62 R CA 1.239 56.973 56.100 -0.609 0.000 0.980 62 R CB 0.049 29.683 30.300 -1.109 0.000 0.875 62 R HN 0.230 nan 8.270 nan 0.000 0.445 63 F N -1.690 118.234 119.950 -0.044 0.000 2.746 63 F HA 0.307 4.843 4.527 0.015 0.000 0.313 63 F C 1.326 177.126 175.800 0.001 0.000 1.095 63 F CA 0.000 57.983 58.000 -0.029 0.000 1.224 63 F CB 0.913 39.897 39.000 -0.026 0.000 1.060 63 F HN 0.077 nan 8.300 nan 0.000 0.584 64 G N 1.808 110.690 108.800 0.137 0.000 2.225 64 G HA2 -0.337 3.632 3.960 0.016 0.000 0.267 64 G HA3 -0.337 3.632 3.960 0.016 0.000 0.267 64 G C 0.251 175.223 174.900 0.120 0.000 1.024 64 G CA 0.173 45.331 45.100 0.097 0.000 0.784 64 G HN 0.544 nan 8.290 nan 0.000 0.507 65 C N -1.365 118.043 119.300 0.180 0.000 2.362 65 C HA 0.889 5.358 4.460 0.016 0.000 0.363 65 C C 1.009 176.070 174.990 0.119 0.000 1.220 65 C CA -1.573 57.540 59.018 0.158 0.000 2.379 65 C CB 1.295 29.164 27.740 0.215 0.000 2.351 65 C HN 0.775 nan 8.230 nan 0.000 0.582 66 R N 1.438 121.987 120.500 0.083 0.000 2.441 66 R HA 0.554 4.903 4.340 0.016 0.000 0.284 66 R C -0.886 175.440 176.300 0.042 0.000 1.070 66 R CA -0.380 55.752 56.100 0.053 0.000 1.047 66 R CB 0.381 30.703 30.300 0.037 0.000 1.016 66 R HN 0.783 nan 8.270 nan 0.000 0.477 67 I N 6.267 126.846 120.570 0.015 0.000 2.406 67 I HA 0.307 4.486 4.170 0.016 0.000 0.290 67 I C -0.050 176.014 176.117 -0.089 0.000 0.999 67 I CA -0.806 60.467 61.300 -0.045 0.000 1.124 67 I CB 1.711 39.679 38.000 -0.053 0.000 1.289 67 I HN 0.642 nan 8.210 nan 0.000 0.441 68 I N 5.262 125.736 120.570 -0.160 0.000 2.339 68 I HA 0.377 4.557 4.170 0.016 0.000 0.290 68 I C 0.547 176.454 176.117 -0.349 0.000 0.994 68 I CA -0.613 60.542 61.300 -0.241 0.000 1.191 68 I CB 1.767 39.565 38.000 -0.336 0.000 1.343 68 I HN 0.605 nan 8.210 nan 0.000 0.458 69 A N 4.568 127.104 122.820 -0.474 0.000 2.343 69 A HA 0.163 4.492 4.320 0.016 0.000 0.305 69 A C -0.015 177.095 177.584 -0.789 0.000 1.308 69 A CA -0.294 51.207 52.037 -0.893 0.000 0.949 69 A CB -0.113 18.018 19.000 -1.448 0.000 1.148 69 A HN 0.682 nan 8.150 nan 0.000 0.545 70 D N 3.018 123.114 120.400 -0.508 0.000 2.558 70 D HA 0.189 4.839 4.640 0.016 0.000 0.221 70 D C 0.117 176.362 176.300 -0.092 0.000 1.143 70 D CA 0.011 53.852 54.000 -0.264 0.000 1.010 70 D CB -0.629 40.068 40.800 -0.172 0.000 1.068 70 D HN 0.563 nan 8.370 nan 0.000 0.511 71 F N 1.138 120.858 119.950 -0.383 0.000 2.721 71 F HA 0.131 4.668 4.527 0.016 0.000 0.301 71 F C 1.178 176.903 175.800 -0.124 0.000 1.096 71 F CA -0.715 56.966 58.000 -0.532 0.000 1.308 71 F CB 0.312 38.986 39.000 -0.543 0.000 1.086 71 F HN 0.007 nan 8.300 nan 0.000 0.587 72 K N 1.683 122.118 120.400 0.058 0.000 3.311 72 K HA -0.179 4.150 4.320 0.016 0.000 0.270 72 K C -0.418 176.302 176.600 0.200 0.000 0.927 72 K CA -0.203 56.093 56.287 0.014 0.000 0.706 72 K CB -1.624 30.877 32.500 0.001 0.000 1.418 72 K HN 0.018 nan 8.250 nan 0.000 0.459 73 V N 0.439 120.456 119.914 0.171 0.000 2.557 73 V HA 0.111 4.240 4.120 0.016 0.000 0.301 73 V C 1.126 177.351 176.094 0.217 0.000 1.026 73 V CA 1.213 63.629 62.300 0.193 0.000 1.137 73 V CB 1.160 33.065 31.823 0.136 0.000 0.917 73 V HN 0.571 nan 8.190 nan 0.000 0.484 74 A N 3.616 126.548 122.820 0.187 0.000 2.958 74 A HA 0.395 4.724 4.320 0.016 0.000 0.214 74 A C -0.191 177.448 177.584 0.092 0.000 0.902 74 A CA -0.393 51.741 52.037 0.162 0.000 1.136 74 A CB 0.014 19.110 19.000 0.159 0.000 1.250 74 A HN 0.722 nan 8.150 nan 0.000 0.497 75 D N 0.019 120.468 120.400 0.081 0.000 2.650 75 D HA 0.534 5.183 4.640 0.016 0.000 0.255 75 D C 0.498 176.826 176.300 0.046 0.000 1.135 75 D CA -0.352 53.678 54.000 0.050 0.000 1.099 75 D CB 1.565 42.389 40.800 0.040 0.000 1.273 75 D HN 0.452 nan 8.370 nan 0.000 0.628 76 I N -1.883 118.706 120.570 0.032 0.000 3.004 76 I HA 0.218 4.398 4.170 0.016 0.000 0.287 76 I C -1.793 174.342 176.117 0.031 0.000 1.144 76 I CA -1.357 59.959 61.300 0.028 0.000 1.353 76 I CB 0.303 38.314 38.000 0.018 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.214 nan 4.420 nan 0.000 0.215 77 P C 1.425 178.743 177.300 0.030 0.000 1.157 77 P CA 1.691 64.810 63.100 0.032 0.000 0.874 77 P CB 0.086 31.802 31.700 0.027 0.000 0.790 78 E N -1.089 119.126 120.200 0.024 0.000 2.110 78 E HA -0.154 4.205 4.350 0.016 0.000 0.193 78 E C 1.651 178.265 176.600 0.022 0.000 0.988 78 E CA 1.852 58.265 56.400 0.022 0.000 0.804 78 E CB -0.680 29.029 29.700 0.016 0.000 0.745 78 E HN 0.097 nan 8.360 nan 0.000 0.458 79 T N 0.513 115.080 114.554 0.021 0.000 2.812 79 T HA -0.061 4.298 4.350 0.016 0.000 0.264 79 T C 1.502 176.220 174.700 0.029 0.000 1.042 79 T CA 0.993 63.105 62.100 0.020 0.000 1.140 79 T CB -0.320 68.557 68.868 0.015 0.000 0.870 79 T HN 0.177 nan 8.240 nan 0.000 0.445 80 N N 1.363 120.085 118.700 0.037 0.000 2.061 80 N HA -0.136 4.614 4.740 0.016 0.000 0.193 80 N C 1.786 177.318 175.510 0.036 0.000 1.030 80 N CA 1.221 54.298 53.050 0.045 0.000 0.856 80 N CB -0.390 38.129 38.487 0.054 0.000 1.023 80 N HN 0.574 nan 8.380 nan 0.000 0.424 81 E N 0.922 121.144 120.200 0.038 0.000 2.058 81 E HA -0.207 4.153 4.350 0.016 0.000 0.194 81 E C 1.428 178.048 176.600 0.034 0.000 0.997 81 E CA 1.258 57.684 56.400 0.042 0.000 0.801 81 E CB 0.075 29.800 29.700 0.042 0.000 0.746 81 E HN 0.347 nan 8.360 nan 0.000 0.450 82 K N 0.094 120.510 120.400 0.027 0.000 2.057 82 K HA -0.093 4.237 4.320 0.016 0.000 0.206 82 K C 2.292 178.902 176.600 0.016 0.000 1.050 82 K CA 1.297 57.597 56.287 0.023 0.000 0.935 82 K CB -0.122 32.389 32.500 0.019 0.000 0.715 82 K HN 0.230 nan 8.250 nan 0.000 0.439 83 I N 0.919 121.500 120.570 0.019 0.000 2.179 83 I HA -0.362 3.818 4.170 0.016 0.000 0.242 83 I C 2.455 178.551 176.117 -0.035 0.000 1.088 83 I CA 1.029 62.347 61.300 0.030 0.000 1.357 83 I CB -0.398 37.644 38.000 0.070 0.000 1.051 83 I HN 0.246 nan 8.210 nan 0.000 0.409 84 C N 0.174 119.417 119.300 -0.096 0.000 2.429 84 C HA -0.157 4.312 4.460 0.016 0.000 0.277 84 C C 2.972 177.778 174.990 -0.307 0.000 1.262 84 C CA 0.853 59.671 59.018 -0.334 0.000 1.733 84 C CB -1.178 26.456 27.740 -0.176 0.000 2.010 84 C HN 0.445 nan 8.230 nan 0.000 0.483 85 R N 0.969 121.447 120.500 -0.036 0.000 2.073 85 R HA -0.115 4.234 4.340 0.016 0.000 0.234 85 R C 2.262 178.591 176.300 0.048 0.000 1.134 85 R CA 1.722 57.864 56.100 0.070 0.000 0.952 85 R CB -0.403 29.943 30.300 0.077 0.000 0.850 85 R HN 0.486 nan 8.270 nan 0.000 0.433 86 A N -0.253 122.578 122.820 0.018 0.000 1.933 86 A HA -0.128 4.202 4.320 0.016 0.000 0.218 86 A C 2.140 179.749 177.584 0.041 0.000 1.175 86 A CA 1.992 54.052 52.037 0.039 0.000 0.628 86 A CB -0.767 18.258 19.000 0.041 0.000 0.814 86 A HN 0.440 nan 8.150 nan 0.000 0.444 87 T N -0.511 114.027 114.554 -0.026 0.000 2.777 87 T HA -0.057 4.302 4.350 0.016 0.000 0.266 87 T C 1.481 176.157 174.700 -0.040 0.000 1.040 87 T CA 1.473 63.541 62.100 -0.053 0.000 1.141 87 T CB -0.376 68.379 68.868 -0.190 0.000 0.868 87 T HN 0.391 nan 8.240 nan 0.000 0.444 88 F N 1.643 121.609 119.950 0.027 0.000 2.206 88 F HA 0.159 4.696 4.527 0.016 0.000 0.298 88 F C 2.226 178.035 175.800 0.016 0.000 1.090 88 F CA 0.262 58.266 58.000 0.007 0.000 1.323 88 F CB -0.565 38.438 39.000 0.006 0.000 1.028 88 F HN 0.079 nan 8.300 nan 0.000 0.492 89 K N 0.002 120.520 120.400 0.197 0.000 2.209 89 K HA -0.063 4.266 4.320 0.016 0.000 0.204 89 K C 2.034 178.692 176.600 0.096 0.000 1.048 89 K CA 1.071 57.431 56.287 0.122 0.000 0.940 89 K CB -0.352 32.202 32.500 0.091 0.000 0.729 89 K HN 0.196 nan 8.250 nan 0.000 0.451 90 A N 0.175 123.053 122.820 0.096 0.000 2.206 90 A HA 0.152 4.481 4.320 0.016 0.000 0.211 90 A C 1.440 179.072 177.584 0.079 0.000 1.158 90 A CA 1.021 53.106 52.037 0.081 0.000 0.761 90 A CB -0.175 18.876 19.000 0.085 0.000 0.801 90 A HN 0.427 nan 8.150 nan 0.000 0.473 91 G N -2.269 106.590 108.800 0.099 0.000 2.184 91 G HA2 0.149 4.119 3.960 0.016 0.000 0.206 91 G HA3 0.149 4.119 3.960 0.016 0.000 0.206 91 G C 0.450 175.405 174.900 0.092 0.000 0.995 91 G CA 0.057 45.208 45.100 0.086 0.000 0.651 91 G HN 1.541 nan 8.290 nan 0.000 0.511 92 A N 0.576 123.463 122.820 0.110 0.000 2.540 92 A HA 0.468 4.798 4.320 0.016 0.000 0.239 92 A C 1.201 178.892 177.584 0.178 0.000 1.061 92 A CA 1.048 53.139 52.037 0.091 0.000 0.758 92 A CB 0.216 19.213 19.000 -0.005 0.000 0.991 92 A HN 0.290 nan 8.150 nan 0.000 0.502 93 D N 0.827 121.278 120.400 0.086 0.000 2.249 93 D HA 0.246 4.896 4.640 0.016 0.000 0.205 93 D C 0.721 177.079 176.300 0.096 0.000 0.962 93 D CA 1.688 55.717 54.000 0.048 0.000 0.860 93 D CB 0.268 41.082 40.800 0.022 0.000 0.955 93 D HN 0.711 nan 8.370 nan 0.000 0.505 94 A N 0.218 123.147 122.820 0.181 0.000 2.609 94 A HA 0.681 5.010 4.320 0.016 0.000 0.291 94 A C -1.587 176.101 177.584 0.172 0.000 1.096 94 A CA -0.598 51.605 52.037 0.278 0.000 0.684 94 A CB 2.012 21.204 19.000 0.321 0.000 1.282 94 A HN 0.079 nan 8.150 nan 0.000 0.412 95 I N 0.633 121.320 120.570 0.196 0.000 2.722 95 I HA 0.569 4.748 4.170 0.016 0.000 0.295 95 I C -1.588 174.542 176.117 0.021 0.000 1.161 95 I CA -1.016 60.244 61.300 -0.067 0.000 1.032 95 I CB 1.601 39.466 38.000 -0.226 0.000 1.244 95 I HN 0.627 nan 8.210 nan 0.000 0.421 96 I N 7.589 128.102 120.570 -0.096 0.000 2.353 96 I HA 0.406 4.585 4.170 0.016 0.000 0.293 96 I C -0.473 175.634 176.117 -0.016 0.000 0.992 96 I CA -0.689 60.594 61.300 -0.029 0.000 1.268 96 I CB 1.596 39.522 38.000 -0.124 0.000 1.387 96 I HN 0.326 nan 8.210 nan 0.000 0.478 97 V N 2.952 122.881 119.914 0.025 0.000 2.735 97 V HA 0.502 4.631 4.120 0.016 0.000 0.310 97 V C -0.194 175.932 176.094 0.052 0.000 1.061 97 V CA -0.809 61.519 62.300 0.047 0.000 0.913 97 V CB 1.685 33.555 31.823 0.078 0.000 1.005 97 V HN 0.553 nan 8.190 nan 0.000 0.428 98 H N 2.613 121.748 119.070 0.107 0.000 2.707 98 H HA 0.353 4.920 4.556 0.018 0.000 0.359 98 H C 1.170 176.579 175.328 0.134 0.000 1.113 98 H CA 1.075 57.201 56.048 0.130 0.000 1.422 98 H CB 2.054 31.899 29.762 0.139 0.000 1.443 98 H HN 1.039 nan 8.280 nan 0.000 0.591 99 G N 2.379 111.374 108.800 0.325 0.000 2.796 99 G HA2 -0.154 3.815 3.960 0.016 0.000 0.210 99 G HA3 -0.154 3.815 3.960 0.016 0.000 0.210 99 G C 1.425 176.451 174.900 0.211 0.000 1.146 99 G CA -0.240 44.993 45.100 0.222 0.000 0.779 99 G HN 0.540 nan 8.290 nan 0.000 0.535 100 F N 2.407 122.428 119.950 0.119 0.000 2.154 100 F HA -0.006 4.530 4.527 0.014 0.000 0.301 100 F C -0.008 175.802 175.800 0.016 0.000 1.087 100 F CA 1.139 59.165 58.000 0.043 0.000 1.274 100 F CB -0.401 38.584 39.000 -0.024 0.000 1.009 100 F HN 0.127 nan 8.300 nan 0.000 0.485 101 P HA 0.169 nan 4.420 nan 0.000 0.239 101 P C 0.146 177.461 177.300 0.026 0.000 1.184 101 P CA 1.178 64.332 63.100 0.089 0.000 0.760 101 P CB -0.226 31.536 31.700 0.103 0.000 0.884 102 G N -0.938 107.868 108.800 0.010 0.000 2.655 102 G HA2 0.016 3.986 3.960 0.016 0.000 0.680 102 G HA3 0.016 3.986 3.960 0.016 0.000 0.680 102 G C 0.785 175.696 174.900 0.018 0.000 1.302 102 G CA -0.426 44.668 45.100 -0.010 0.000 0.872 102 G HN 0.142 nan 8.290 nan 0.000 0.540 103 A N -0.519 122.307 122.820 0.010 0.000 1.897 103 A HA 0.116 4.446 4.320 0.016 0.000 0.215 103 A C 2.165 179.764 177.584 0.024 0.000 1.181 103 A CA 2.560 54.609 52.037 0.020 0.000 0.620 103 A CB -0.627 18.381 19.000 0.014 0.000 0.821 103 A HN 1.432 nan 8.150 nan 0.000 0.443 104 D N -0.000 120.411 120.400 0.019 0.000 2.117 104 D HA -0.112 4.537 4.640 0.016 0.000 0.197 104 D C 1.818 178.137 176.300 0.031 0.000 0.987 104 D CA 1.712 55.725 54.000 0.022 0.000 0.829 104 D CB -0.968 39.842 40.800 0.017 0.000 0.961 104 D HN 0.288 nan 8.370 nan 0.000 0.460 105 S N -0.309 115.413 115.700 0.037 0.000 2.382 105 S HA -0.080 4.399 4.470 0.016 0.000 0.228 105 S C 2.210 176.845 174.600 0.057 0.000 1.027 105 S CA 0.907 59.136 58.200 0.049 0.000 0.991 105 S CB -0.256 62.980 63.200 0.059 0.000 0.823 105 S HN 0.210 nan 8.310 nan 0.000 0.469 106 V N 1.610 121.557 119.914 0.056 0.000 2.358 106 V HA -0.105 4.025 4.120 0.016 0.000 0.246 106 V C 2.452 178.574 176.094 0.045 0.000 1.047 106 V CA 1.633 63.966 62.300 0.055 0.000 1.035 106 V CB -0.572 31.281 31.823 0.051 0.000 0.658 106 V HN 0.373 nan 8.190 nan 0.000 0.452 107 R N 0.276 120.798 120.500 0.038 0.000 2.105 107 R HA -0.180 4.169 4.340 0.016 0.000 0.239 107 R C 2.323 178.647 176.300 0.040 0.000 1.135 107 R CA 1.572 57.692 56.100 0.033 0.000 0.967 107 R CB -0.450 29.866 30.300 0.027 0.000 0.861 107 R HN 0.494 nan 8.270 nan 0.000 0.442 108 A N 0.491 123.337 122.820 0.043 0.000 1.892 108 A HA -0.245 4.084 4.320 0.016 0.000 0.218 108 A C 2.477 180.100 177.584 0.065 0.000 1.188 108 A CA 1.859 53.925 52.037 0.048 0.000 0.631 108 A CB -1.014 18.014 19.000 0.045 0.000 0.822 108 A HN 0.611 nan 8.150 nan 0.000 0.447 109 C N -0.841 118.501 119.300 0.071 0.000 2.453 109 C HA -0.018 4.452 4.460 0.016 0.000 0.277 109 C C 2.609 177.672 174.990 0.121 0.000 1.262 109 C CA 0.857 59.935 59.018 0.099 0.000 1.718 109 C CB -1.610 26.182 27.740 0.088 0.000 2.031 109 C HN 0.629 nan 8.230 nan 0.000 0.480 110 L N 1.450 122.719 121.223 0.077 0.000 2.043 110 L HA -0.205 4.144 4.340 0.016 0.000 0.212 110 L C 2.408 179.309 176.870 0.052 0.000 1.075 110 L CA 1.473 56.345 54.840 0.053 0.000 0.752 110 L CB -0.845 41.229 42.059 0.024 0.000 0.891 110 L HN 0.431 nan 8.230 nan 0.000 0.432 111 N N -0.122 118.611 118.700 0.055 0.000 2.043 111 N HA -0.158 4.592 4.740 0.016 0.000 0.193 111 N C 1.858 177.406 175.510 0.063 0.000 1.037 111 N CA 1.495 54.574 53.050 0.047 0.000 0.851 111 N CB -0.619 37.894 38.487 0.044 0.000 1.027 111 N HN 0.135 nan 8.380 nan 0.000 0.422 112 V N 1.426 121.406 119.914 0.111 0.000 2.358 112 V HA -0.131 3.998 4.120 0.016 0.000 0.246 112 V C 2.427 178.610 176.094 0.149 0.000 1.047 112 V CA 1.613 64.010 62.300 0.162 0.000 1.035 112 V CB -1.067 30.898 31.823 0.237 0.000 0.658 112 V HN 0.288 nan 8.190 nan 0.000 0.452 113 A N 0.044 122.961 122.820 0.162 0.000 1.908 113 A HA -0.309 4.021 4.320 0.016 0.000 0.218 113 A C 2.275 179.781 177.584 -0.130 0.000 1.181 113 A CA 2.237 54.226 52.037 -0.080 0.000 0.627 113 A CB -0.515 18.486 19.000 0.003 0.000 0.818 113 A HN 0.644 nan 8.150 nan 0.000 0.445 114 E N -0.156 120.016 120.200 -0.047 0.000 2.047 114 E HA -0.208 4.151 4.350 0.016 0.000 0.191 114 E C 1.929 178.498 176.600 -0.052 0.000 0.987 114 E CA 1.359 57.728 56.400 -0.051 0.000 0.799 114 E CB -0.179 29.507 29.700 -0.023 0.000 0.752 114 E HN 0.722 nan 8.360 nan 0.000 0.449 115 E N -0.229 119.956 120.200 -0.025 0.000 2.058 115 E HA -0.200 4.159 4.350 0.016 0.000 0.194 115 E C 1.898 178.474 176.600 -0.040 0.000 0.997 115 E CA 1.502 57.892 56.400 -0.016 0.000 0.801 115 E CB -0.075 29.636 29.700 0.017 0.000 0.746 115 E HN 0.425 nan 8.360 nan 0.000 0.450 116 M N -0.972 118.582 119.600 -0.078 0.000 2.428 116 M HA 0.165 4.654 4.480 0.016 0.000 0.239 116 M C 0.783 176.972 176.300 -0.184 0.000 1.121 116 M CA 0.388 55.620 55.300 -0.114 0.000 1.019 116 M CB 1.091 33.627 32.600 -0.106 0.000 1.485 116 M HN 0.200 nan 8.290 nan 0.000 0.484 117 G N 2.366 111.051 108.800 -0.191 0.000 2.256 117 G HA2 -0.200 3.769 3.960 0.016 0.000 0.272 117 G HA3 -0.200 3.769 3.960 0.016 0.000 0.272 117 G C -0.150 174.589 174.900 -0.268 0.000 1.076 117 G CA -0.070 44.920 45.100 -0.184 0.000 0.882 117 G HN 0.343 nan 8.290 nan 0.000 0.497 118 R N -0.810 119.433 120.500 -0.429 0.000 3.084 118 R HA 0.777 5.126 4.340 0.016 0.000 0.234 118 R C -0.292 175.801 176.300 -0.345 0.000 1.433 118 R CA -0.843 54.932 56.100 -0.542 0.000 1.053 118 R CB 0.657 30.172 30.300 -1.308 0.000 1.449 118 R HN 0.266 nan 8.270 nan 0.000 0.505 119 E N 0.645 120.730 120.200 -0.192 0.000 2.256 119 E HA 0.434 4.793 4.350 0.016 0.000 0.267 119 E C -0.868 175.815 176.600 0.138 0.000 0.892 119 E CA -0.925 55.451 56.400 -0.039 0.000 0.775 119 E CB 2.697 32.386 29.700 -0.017 0.000 1.207 119 E HN 0.118 nan 8.360 nan 0.000 0.420 120 V N 3.049 122.998 119.914 0.057 0.000 2.417 120 V HA 0.379 4.509 4.120 0.016 0.000 0.291 120 V C -0.772 175.315 176.094 -0.011 0.000 1.024 120 V CA -0.643 61.727 62.300 0.115 0.000 0.861 120 V CB 0.712 32.575 31.823 0.067 0.000 0.985 120 V HN 0.469 nan 8.190 nan 0.000 0.436 121 F N 4.681 124.605 119.950 -0.044 0.000 2.415 121 F HA 0.546 5.082 4.527 0.015 0.000 0.348 121 F C -0.063 175.674 175.800 -0.105 0.000 1.119 121 F CA -0.727 57.224 58.000 -0.082 0.000 1.069 121 F CB 1.652 40.639 39.000 -0.021 0.000 1.124 121 F HN 0.285 nan 8.300 nan 0.000 0.472 122 L N 5.353 126.534 121.223 -0.070 0.000 2.265 122 L HA 0.432 4.782 4.340 0.016 0.000 0.288 122 L C -0.855 176.081 176.870 0.109 0.000 1.058 122 L CA -0.577 54.253 54.840 -0.017 0.000 0.809 122 L CB 0.688 42.674 42.059 -0.121 0.000 1.179 122 L HN 0.519 nan 8.230 nan 0.000 0.429 123 L N 5.052 126.333 121.223 0.096 0.000 2.342 123 L HA 0.294 4.643 4.340 0.016 0.000 0.285 123 L C 1.275 178.243 176.870 0.164 0.000 1.095 123 L CA 0.714 55.608 54.840 0.090 0.000 0.843 123 L CB 0.710 42.725 42.059 -0.074 0.000 1.201 123 L HN 0.904 nan 8.230 nan 0.000 0.445 124 T N 0.842 115.512 114.554 0.193 0.000 3.054 124 T HA 0.192 4.551 4.350 0.016 0.000 0.259 124 T C 0.611 175.420 174.700 0.182 0.000 1.092 124 T CA 0.426 62.646 62.100 0.201 0.000 1.121 124 T CB 0.125 69.108 68.868 0.191 0.000 0.912 124 T HN 0.622 nan 8.240 nan 0.000 0.489 125 E N -0.771 119.525 120.200 0.161 0.000 2.429 125 E HA 0.593 4.953 4.350 0.016 0.000 0.280 125 E C -1.887 174.798 176.600 0.141 0.000 1.068 125 E CA -0.897 55.589 56.400 0.142 0.000 0.837 125 E CB 1.842 31.598 29.700 0.093 0.000 1.357 125 E HN 0.231 nan 8.360 nan 0.000 0.455 126 M N 0.783 120.465 119.600 0.137 0.000 2.593 126 M HA 0.299 4.788 4.480 0.016 0.000 0.290 126 M C 0.101 176.458 176.300 0.095 0.000 1.244 126 M CA -0.683 54.721 55.300 0.174 0.000 0.857 126 M CB 2.208 35.014 32.600 0.344 0.000 1.738 126 M HN 0.567 nan 8.290 nan 0.000 0.461 127 S N -1.854 113.927 115.700 0.136 0.000 2.559 127 S HA 0.128 4.608 4.470 0.016 0.000 0.226 127 S C 0.393 175.018 174.600 0.042 0.000 1.000 127 S CA -0.520 57.711 58.200 0.052 0.000 0.948 127 S CB -0.359 62.873 63.200 0.054 0.000 0.870 127 S HN 0.796 nan 8.310 nan 0.000 0.497 128 H N 1.283 120.365 119.070 0.020 0.000 2.757 128 H HA 0.341 4.906 4.556 0.014 0.000 0.370 128 H C -2.204 173.128 175.328 0.006 0.000 1.172 128 H CA -1.230 54.827 56.048 0.015 0.000 1.426 128 H CB -0.491 29.283 29.762 0.021 0.000 1.438 128 H HN -0.063 nan 8.280 nan 0.000 0.612 129 P HA -0.106 nan 4.420 nan 0.000 0.216 129 P C 1.753 178.949 177.300 -0.174 0.000 1.153 129 P CA 2.244 65.292 63.100 -0.086 0.000 0.858 129 P CB -0.412 31.281 31.700 -0.012 0.000 0.789 130 G N -0.205 108.504 108.800 -0.151 0.000 2.535 130 G HA2 -0.191 3.779 3.960 0.016 0.000 0.218 130 G HA3 -0.191 3.779 3.960 0.016 0.000 0.218 130 G C 1.552 176.282 174.900 -0.284 0.000 1.122 130 G CA 0.676 45.695 45.100 -0.136 0.000 0.769 130 G HN 0.346 nan 8.290 nan 0.000 0.549 131 A N 0.617 123.066 122.820 -0.618 0.000 2.070 131 A HA -0.046 4.283 4.320 0.016 0.000 0.220 131 A C 2.140 179.606 177.584 -0.197 0.000 1.159 131 A CA 1.833 53.626 52.037 -0.408 0.000 0.656 131 A CB -0.240 18.499 19.000 -0.436 0.000 0.800 131 A HN 0.372 nan 8.150 nan 0.000 0.453 132 E N 0.187 120.268 120.200 -0.197 0.000 2.204 132 E HA -0.173 4.186 4.350 0.016 0.000 0.195 132 E C 1.833 178.314 176.600 -0.199 0.000 0.990 132 E CA 1.248 57.557 56.400 -0.152 0.000 0.821 132 E CB -0.293 29.328 29.700 -0.133 0.000 0.750 132 E HN 0.728 nan 8.360 nan 0.000 0.477 133 M N -1.262 118.157 119.600 -0.301 0.000 2.099 133 M HA -0.111 4.378 4.480 0.016 0.000 0.262 133 M C 1.360 177.177 176.300 -0.804 0.000 1.067 133 M CA 1.754 56.678 55.300 -0.627 0.000 1.124 133 M CB -0.118 31.998 32.600 -0.806 0.000 1.353 133 M HN 0.080 nan 8.290 nan 0.000 0.410 134 F N -2.263 117.675 119.950 -0.020 0.000 2.671 134 F HA 0.250 4.777 4.527 0.001 0.000 0.303 134 F C 1.805 177.680 175.800 0.125 0.000 0.935 134 F CA -0.348 57.682 58.000 0.051 0.000 1.136 134 F CB 0.063 39.039 39.000 -0.040 0.000 0.929 134 F HN -0.131 nan 8.300 nan 0.000 0.659 135 I N 0.674 121.349 120.570 0.175 0.000 2.202 135 I HA -0.269 3.911 4.170 0.016 0.000 0.242 135 I C 2.609 178.825 176.117 0.165 0.000 1.091 135 I CA 1.578 62.989 61.300 0.183 0.000 1.368 135 I CB -0.399 37.658 38.000 0.095 0.000 1.058 135 I HN 0.238 nan 8.210 nan 0.000 0.410 136 Q N 1.118 120.961 119.800 0.072 0.000 2.077 136 Q HA -0.219 4.131 4.340 0.016 0.000 0.206 136 Q C 2.141 178.182 176.000 0.068 0.000 0.989 136 Q CA 2.180 58.010 55.803 0.045 0.000 0.853 136 Q CB -0.359 28.373 28.738 -0.009 0.000 0.907 136 Q HN 0.563 nan 8.270 nan 0.000 0.418 137 G N -0.457 108.393 108.800 0.083 0.000 2.471 137 G HA2 -0.093 3.876 3.960 0.016 0.000 0.219 137 G HA3 -0.093 3.876 3.960 0.016 0.000 0.219 137 G C 1.220 176.183 174.900 0.104 0.000 1.125 137 G CA 0.650 45.799 45.100 0.082 0.000 0.775 137 G HN 0.476 nan 8.290 nan 0.000 0.548 138 A N 0.325 123.244 122.820 0.165 0.000 2.195 138 A HA 0.660 4.989 4.320 0.016 0.000 0.210 138 A C 2.543 180.199 177.584 0.121 0.000 1.165 138 A CA 1.256 53.378 52.037 0.142 0.000 0.806 138 A CB -0.201 18.930 19.000 0.219 0.000 0.847 138 A HN 0.489 nan 8.150 nan 0.000 0.482 139 A N 0.946 123.840 122.820 0.124 0.000 1.865 139 A HA -0.232 4.098 4.320 0.016 0.000 0.217 139 A C 1.729 179.358 177.584 0.074 0.000 1.191 139 A CA 2.082 54.185 52.037 0.110 0.000 0.623 139 A CB -0.606 18.446 19.000 0.086 0.000 0.826 139 A HN 0.408 nan 8.150 nan 0.000 0.444 140 D N -0.911 119.517 120.400 0.045 0.000 2.117 140 D HA -0.151 4.498 4.640 0.016 0.000 0.197 140 D C 1.914 178.231 176.300 0.029 0.000 0.987 140 D CA 1.563 55.577 54.000 0.023 0.000 0.829 140 D CB -0.357 40.449 40.800 0.009 0.000 0.961 140 D HN 0.746 nan 8.370 nan 0.000 0.460 141 E N 0.064 120.283 120.200 0.032 0.000 2.106 141 E HA -0.113 4.247 4.350 0.016 0.000 0.192 141 E C 2.196 178.819 176.600 0.039 0.000 0.984 141 E CA 0.493 56.907 56.400 0.023 0.000 0.806 141 E CB -0.057 29.646 29.700 0.005 0.000 0.750 141 E HN 0.235 nan 8.360 nan 0.000 0.458 142 I N 0.862 121.470 120.570 0.062 0.000 2.226 142 I HA -0.263 3.917 4.170 0.016 0.000 0.245 142 I C 2.534 178.727 176.117 0.128 0.000 1.100 142 I CA 1.019 62.376 61.300 0.096 0.000 1.374 142 I CB -0.312 37.774 38.000 0.142 0.000 1.057 142 I HN 0.200 nan 8.210 nan 0.000 0.413 143 A N 0.913 123.802 122.820 0.115 0.000 1.877 143 A HA -0.198 4.132 4.320 0.016 0.000 0.216 143 A C 2.393 180.032 177.584 0.091 0.000 1.186 143 A CA 1.443 53.548 52.037 0.114 0.000 0.620 143 A CB -0.554 18.451 19.000 0.007 0.000 0.822 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 R N -1.200 119.329 120.500 0.049 0.000 2.096 144 R HA -0.106 4.243 4.340 0.016 0.000 0.235 144 R C 2.335 178.672 176.300 0.062 0.000 1.127 144 R CA 1.507 57.630 56.100 0.039 0.000 0.968 144 R CB -0.487 29.825 30.300 0.020 0.000 0.861 144 R HN 0.705 nan 8.270 nan 0.000 0.440 145 M N 0.453 120.093 119.600 0.067 0.000 2.080 145 M HA -0.139 4.350 4.480 0.016 0.000 0.260 145 M C 2.091 178.446 176.300 0.092 0.000 1.068 145 M CA 2.254 57.593 55.300 0.065 0.000 1.109 145 M CB -0.431 32.201 32.600 0.054 0.000 1.342 145 M HN 0.246 nan 8.290 nan 0.000 0.405 146 G N -0.415 108.476 108.800 0.152 0.000 2.421 146 G HA2 -0.180 3.789 3.960 0.016 0.000 0.216 146 G HA3 -0.180 3.789 3.960 0.016 0.000 0.216 146 G C 1.328 176.352 174.900 0.207 0.000 1.171 146 G CA 1.085 46.300 45.100 0.192 0.000 0.775 146 G HN 0.417 nan 8.290 nan 0.000 0.543 147 V N 1.446 121.490 119.914 0.216 0.000 2.343 147 V HA -0.154 3.976 4.120 0.016 0.000 0.247 147 V C 2.486 178.634 176.094 0.091 0.000 1.051 147 V CA 2.169 64.560 62.300 0.152 0.000 1.036 147 V CB -0.425 31.439 31.823 0.069 0.000 0.654 147 V HN 0.267 nan 8.190 nan 0.000 0.451 148 D N -0.114 120.328 120.400 0.070 0.000 2.264 148 D HA -0.057 4.592 4.640 0.016 0.000 0.208 148 D C 1.772 178.097 176.300 0.042 0.000 0.966 148 D CA 0.994 55.022 54.000 0.046 0.000 0.864 148 D CB -0.049 40.772 40.800 0.035 0.000 0.933 148 D HN 0.364 nan 8.370 nan 0.000 0.499 149 L N -0.889 120.363 121.223 0.050 0.000 2.607 149 L HA 0.221 4.570 4.340 0.016 0.000 0.228 149 L C 1.329 178.217 176.870 0.030 0.000 1.123 149 L CA 0.210 55.071 54.840 0.035 0.000 0.890 149 L CB 0.161 42.239 42.059 0.032 0.000 1.103 149 L HN 0.083 nan 8.230 nan 0.000 0.468 150 G N 0.353 109.180 108.800 0.045 0.000 2.143 150 G HA2 -0.254 3.715 3.960 0.016 0.000 0.249 150 G HA3 -0.254 3.715 3.960 0.016 0.000 0.249 150 G C 0.314 175.228 174.900 0.022 0.000 0.981 150 G CA 0.077 45.200 45.100 0.037 0.000 0.665 150 G HN 0.099 nan 8.290 nan 0.000 0.528 151 V N 0.745 120.670 119.914 0.017 0.000 2.617 151 V HA 0.147 4.276 4.120 0.016 0.000 0.304 151 V C 1.540 177.602 176.094 -0.053 0.000 1.040 151 V CA 0.881 63.124 62.300 -0.094 0.000 1.149 151 V CB 1.310 32.996 31.823 -0.228 0.000 0.914 151 V HN 0.264 nan 8.190 nan 0.000 0.487 152 K N 2.366 122.682 120.400 -0.140 0.000 2.348 152 K HA 0.230 4.559 4.320 0.016 0.000 0.194 152 K C 0.229 176.800 176.600 -0.048 0.000 1.052 152 K CA 0.343 56.617 56.287 -0.022 0.000 1.004 152 K CB 0.286 32.753 32.500 -0.055 0.000 0.873 152 K HN 0.631 nan 8.250 nan 0.000 0.523 153 N N 0.349 118.796 118.700 -0.421 0.000 2.284 153 N HA 0.276 5.025 4.740 0.016 0.000 0.300 153 N C -1.121 174.012 175.510 -0.628 0.000 1.047 153 N CA -0.372 52.361 53.050 -0.528 0.000 0.821 153 N CB 1.542 39.233 38.487 -1.327 0.000 1.337 153 N HN -0.147 nan 8.380 nan 0.000 0.482 154 Y N -0.490 119.817 120.300 0.011 0.000 2.524 154 Y HA 0.458 5.017 4.550 0.015 0.000 0.347 154 Y C -0.183 175.877 175.900 0.267 0.000 1.005 154 Y CA -0.923 57.261 58.100 0.140 0.000 1.025 154 Y CB 1.835 40.337 38.460 0.070 0.000 1.275 154 Y HN 0.092 nan 8.280 nan 0.000 0.460 155 V N 1.889 122.018 119.914 0.359 0.000 2.448 155 V HA 0.907 5.036 4.120 0.016 0.000 0.295 155 V C -0.012 176.184 176.094 0.169 0.000 1.025 155 V CA -0.571 61.868 62.300 0.232 0.000 0.859 155 V CB 1.421 33.330 31.823 0.143 0.000 0.988 155 V HN 0.922 nan 8.190 nan 0.000 0.431 156 G N 4.851 113.721 108.800 0.117 0.000 2.659 156 G HA2 0.781 4.751 3.960 0.016 0.000 0.296 156 G HA3 0.781 4.751 3.960 0.016 0.000 0.296 156 G C -3.339 171.592 174.900 0.052 0.000 1.369 156 G CA -1.607 43.542 45.100 0.081 0.000 0.937 156 G HN 0.503 nan 8.290 nan 0.000 0.485 157 P HA 0.215 nan 4.420 nan 0.000 0.274 157 P C 0.652 177.961 177.300 0.014 0.000 1.237 157 P CA -0.375 62.745 63.100 0.033 0.000 0.793 157 P CB 1.528 33.250 31.700 0.036 0.000 0.977 158 S N -2.300 113.409 115.700 0.015 0.000 2.603 158 S HA -0.004 4.475 4.470 0.016 0.000 0.232 158 S C 1.268 175.870 174.600 0.003 0.000 1.016 158 S CA 0.379 58.585 58.200 0.009 0.000 0.976 158 S CB -1.345 61.867 63.200 0.020 0.000 0.921 158 S HN 0.498 nan 8.310 nan 0.000 0.516 159 T N 0.315 114.870 114.554 0.002 0.000 3.098 159 T HA 0.142 4.501 4.350 0.016 0.000 0.266 159 T C 0.636 175.329 174.700 -0.013 0.000 1.145 159 T CA 0.179 62.278 62.100 -0.001 0.000 1.092 159 T CB -0.411 68.458 68.868 0.002 0.000 0.908 159 T HN 0.404 nan 8.240 nan 0.000 0.526 160 R N 0.897 121.382 120.500 -0.025 0.000 2.521 160 R HA 0.300 4.649 4.340 0.016 0.000 0.295 160 R C -2.538 173.716 176.300 -0.076 0.000 1.183 160 R CA -1.940 54.134 56.100 -0.043 0.000 0.957 160 R CB 1.801 32.073 30.300 -0.047 0.000 1.171 160 R HN 0.021 nan 8.270 nan 0.000 0.494 161 P HA -0.285 nan 4.420 nan 0.000 0.216 161 P C 1.203 178.337 177.300 -0.277 0.000 1.154 161 P CA 1.333 64.363 63.100 -0.116 0.000 0.865 161 P CB 0.320 32.011 31.700 -0.015 0.000 0.789 162 E N -0.632 119.458 120.200 -0.184 0.000 2.268 162 E HA -0.182 4.178 4.350 0.016 0.000 0.195 162 E C 1.805 178.279 176.600 -0.211 0.000 0.995 162 E CA 0.991 57.270 56.400 -0.200 0.000 0.836 162 E CB -0.560 29.076 29.700 -0.107 0.000 0.763 162 E HN 0.112 nan 8.360 nan 0.000 0.491 163 R N 0.347 120.743 120.500 -0.173 0.000 2.073 163 R HA 0.061 4.411 4.340 0.016 0.000 0.229 163 R C 2.340 178.528 176.300 -0.188 0.000 1.120 163 R CA 0.421 56.438 56.100 -0.139 0.000 0.967 163 R CB -0.896 29.353 30.300 -0.084 0.000 0.862 163 R HN 0.225 nan 8.270 nan 0.000 0.436 164 L N 1.068 122.134 121.223 -0.263 0.000 2.046 164 L HA -0.141 4.208 4.340 0.016 0.000 0.208 164 L C 2.336 178.916 176.870 -0.483 0.000 1.077 164 L CA 2.078 56.734 54.840 -0.306 0.000 0.747 164 L CB -1.023 40.871 42.059 -0.274 0.000 0.896 164 L HN 0.237 nan 8.230 nan 0.000 0.432 165 S N -1.172 114.021 115.700 -0.845 0.000 2.383 165 S HA -0.228 4.252 4.470 0.016 0.000 0.227 165 S C 2.181 176.634 174.600 -0.245 0.000 1.026 165 S CA 0.899 58.674 58.200 -0.709 0.000 0.981 165 S CB -0.386 62.401 63.200 -0.689 0.000 0.818 165 S HN 0.324 nan 8.310 nan 0.000 0.472 166 R N 1.548 121.919 120.500 -0.214 0.000 2.073 166 R HA 0.177 4.527 4.340 0.016 0.000 0.234 166 R C 2.278 178.517 176.300 -0.101 0.000 1.134 166 R CA 1.533 57.561 56.100 -0.120 0.000 0.952 166 R CB -1.254 28.986 30.300 -0.100 0.000 0.850 166 R HN 0.518 nan 8.270 nan 0.000 0.433 167 L N 0.221 121.374 121.223 -0.115 0.000 2.012 167 L HA -0.200 4.149 4.340 0.016 0.000 0.210 167 L C 2.482 179.278 176.870 -0.122 0.000 1.073 167 L CA 1.968 56.741 54.840 -0.110 0.000 0.748 167 L CB -0.372 41.631 42.059 -0.093 0.000 0.891 167 L HN 0.225 nan 8.230 nan 0.000 0.431 168 R N 0.529 120.980 120.500 -0.082 0.000 2.096 168 R HA -0.240 4.109 4.340 0.016 0.000 0.235 168 R C 2.072 178.355 176.300 -0.029 0.000 1.127 168 R CA 1.964 58.048 56.100 -0.027 0.000 0.968 168 R CB -0.518 29.850 30.300 0.113 0.000 0.861 168 R HN 0.473 nan 8.270 nan 0.000 0.440 169 E N -0.120 120.063 120.200 -0.028 0.000 2.058 169 E HA -0.202 4.157 4.350 0.016 0.000 0.194 169 E C 1.860 178.432 176.600 -0.046 0.000 0.997 169 E CA 1.831 58.216 56.400 -0.024 0.000 0.801 169 E CB -0.162 29.524 29.700 -0.024 0.000 0.746 169 E HN 0.480 nan 8.360 nan 0.000 0.450 170 I N 1.386 121.912 120.570 -0.074 0.000 2.202 170 I HA -0.226 3.953 4.170 0.016 0.000 0.242 170 I C 2.610 178.657 176.117 -0.118 0.000 1.091 170 I CA 1.086 62.336 61.300 -0.084 0.000 1.368 170 I CB -0.331 37.615 38.000 -0.090 0.000 1.058 170 I HN 0.313 nan 8.210 nan 0.000 0.410 171 I N -1.131 119.320 120.570 -0.198 0.000 3.251 171 I HA 0.340 4.520 4.170 0.016 0.000 0.277 171 I C 1.077 177.121 176.117 -0.123 0.000 1.268 171 I CA 0.371 61.504 61.300 -0.278 0.000 1.449 171 I CB -0.730 36.881 38.000 -0.649 0.000 1.083 171 I HN 0.248 nan 8.210 nan 0.000 0.464 172 G N 1.681 110.437 108.800 -0.074 0.000 2.795 172 G HA2 -0.211 3.758 3.960 0.016 0.000 0.664 172 G HA3 -0.211 3.758 3.960 0.016 0.000 0.664 172 G C 0.049 174.944 174.900 -0.008 0.000 1.381 172 G CA -0.000 45.084 45.100 -0.025 0.000 0.853 172 G HN 0.282 nan 8.290 nan 0.000 0.545 173 Q N -0.370 119.436 119.800 0.010 0.000 2.378 173 Q HA 0.020 4.369 4.340 0.016 0.000 0.205 173 Q C 1.828 177.848 176.000 0.034 0.000 0.954 173 Q CA 1.635 57.449 55.803 0.020 0.000 0.901 173 Q CB 0.046 28.793 28.738 0.016 0.000 0.981 173 Q HN 0.657 nan 8.270 nan 0.000 0.483 174 D N 0.235 120.659 120.400 0.039 0.000 2.249 174 D HA 0.014 4.663 4.640 0.016 0.000 0.205 174 D C 0.374 176.730 176.300 0.094 0.000 0.962 174 D CA 0.273 54.308 54.000 0.058 0.000 0.860 174 D CB 0.182 41.009 40.800 0.046 0.000 0.955 174 D HN -0.052 nan 8.370 nan 0.000 0.505 175 S N 0.324 116.082 115.700 0.096 0.000 2.584 175 S HA 0.114 4.593 4.470 0.016 0.000 0.270 175 S C -0.095 174.635 174.600 0.217 0.000 1.346 175 S CA -0.430 57.872 58.200 0.169 0.000 1.018 175 S CB 0.551 63.839 63.200 0.147 0.000 0.899 175 S HN 0.075 nan 8.310 nan 0.000 0.542 176 F N 2.411 122.419 119.950 0.097 0.000 2.410 176 F HA 0.603 5.139 4.527 0.015 0.000 0.349 176 F C -0.611 175.284 175.800 0.159 0.000 1.117 176 F CA -0.981 57.066 58.000 0.078 0.000 1.104 176 F CB 0.755 39.749 39.000 -0.009 0.000 1.122 176 F HN 0.329 nan 8.300 nan 0.000 0.483 177 L N 8.638 129.663 121.223 -0.331 0.000 2.381 177 L HA 0.631 4.980 4.340 0.016 0.000 0.274 177 L C -1.175 175.546 176.870 -0.248 0.000 0.988 177 L CA -0.702 54.068 54.840 -0.117 0.000 0.824 177 L CB 1.498 43.532 42.059 -0.042 0.000 1.263 177 L HN 0.567 nan 8.230 nan 0.000 0.410 178 I N 1.016 121.579 120.570 -0.011 0.000 2.603 178 I HA 0.906 5.085 4.170 0.016 0.000 0.300 178 I C -0.733 175.403 176.117 0.032 0.000 1.017 178 I CA -0.296 60.998 61.300 -0.009 0.000 1.098 178 I CB 2.270 40.320 38.000 0.085 0.000 1.279 178 I HN 0.575 nan 8.210 nan 0.000 0.437 179 S N 3.776 119.484 115.700 0.013 0.000 2.556 179 S HA 0.564 5.043 4.470 0.016 0.000 0.271 179 S C -2.801 171.808 174.600 0.016 0.000 1.135 179 S CA -0.976 57.238 58.200 0.022 0.000 0.858 179 S CB 2.149 65.364 63.200 0.025 0.000 1.114 179 S HN 0.528 nan 8.310 nan 0.000 0.468 180 P HA 0.272 nan 4.420 nan 0.000 0.267 180 P C -0.111 177.196 177.300 0.011 0.000 1.200 180 P CA 0.205 63.313 63.100 0.013 0.000 0.772 180 P CB 0.313 32.023 31.700 0.017 0.000 0.855 190 G N 0.378 109.180 108.800 0.004 0.000 2.418 190 G HA2 -0.202 3.767 3.960 0.016 0.000 0.217 190 G HA3 -0.202 3.767 3.960 0.016 0.000 0.217 190 G C 1.410 176.312 174.900 0.003 0.000 1.158 190 G CA 1.071 46.169 45.100 -0.003 0.000 0.771 190 G HN 0.272 nan 8.290 nan 0.000 0.545 191 E N 0.305 120.524 120.200 0.030 0.000 2.047 191 E HA -0.091 4.268 4.350 0.016 0.000 0.191 191 E C 2.856 179.533 176.600 0.128 0.000 0.987 191 E CA 1.372 57.817 56.400 0.074 0.000 0.799 191 E CB -0.570 29.187 29.700 0.094 0.000 0.752 191 E HN 0.314 nan 8.360 nan 0.000 0.449 192 T N 1.958 116.577 114.554 0.108 0.000 2.665 192 T HA -0.135 4.224 4.350 0.016 0.000 0.268 192 T C 1.968 176.737 174.700 0.114 0.000 1.035 192 T CA 0.923 63.103 62.100 0.135 0.000 1.151 192 T CB -0.217 68.692 68.868 0.069 0.000 0.862 192 T HN 0.116 nan 8.240 nan 0.000 0.438 193 L N 0.506 121.747 121.223 0.030 0.000 2.622 193 L HA 0.071 4.420 4.340 0.016 0.000 0.233 193 L C 2.532 179.343 176.870 -0.098 0.000 1.156 193 L CA 0.516 55.344 54.840 -0.020 0.000 0.866 193 L CB -0.372 41.674 42.059 -0.022 0.000 0.980 193 L HN 0.185 nan 8.230 nan 0.000 0.448 194 R N -0.697 119.691 120.500 -0.186 0.000 2.148 194 R HA -0.093 4.257 4.340 0.016 0.000 0.227 194 R C 1.403 177.282 176.300 -0.701 0.000 1.103 194 R CA 1.338 57.139 56.100 -0.498 0.000 0.983 194 R CB -0.040 29.815 30.300 -0.741 0.000 0.874 194 R HN 0.316 nan 8.270 nan 0.000 0.451 195 F N -0.737 119.194 119.950 -0.032 0.000 2.581 195 F HA 0.348 4.885 4.527 0.017 0.000 0.278 195 F C 1.007 176.770 175.800 -0.061 0.000 1.000 195 F CA -0.508 57.467 58.000 -0.041 0.000 1.230 195 F CB -0.000 38.978 39.000 -0.037 0.000 1.008 195 F HN -0.154 nan 8.300 nan 0.000 0.695 196 A N 0.626 123.512 122.820 0.111 0.000 2.316 196 A HA 0.237 4.566 4.320 0.016 0.000 0.284 196 A C 0.680 178.210 177.584 -0.090 0.000 1.115 196 A CA -0.313 51.718 52.037 -0.011 0.000 0.812 196 A CB 0.162 19.161 19.000 -0.003 0.000 1.064 196 A HN 0.273 nan 8.150 nan 0.000 0.489 197 D N 0.396 120.656 120.400 -0.234 0.000 2.194 197 D HA 0.213 4.862 4.640 0.016 0.000 0.204 197 D C 0.677 176.887 176.300 -0.149 0.000 0.964 197 D CA 1.760 55.610 54.000 -0.250 0.000 0.846 197 D CB 0.288 40.750 40.800 -0.563 0.000 0.962 197 D HN 0.669 nan 8.370 nan 0.000 0.490 198 A N 0.509 123.223 122.820 -0.176 0.000 2.572 198 A HA 0.608 4.937 4.320 0.016 0.000 0.295 198 A C -0.800 176.774 177.584 -0.018 0.000 1.072 198 A CA -0.802 51.219 52.037 -0.027 0.000 0.691 198 A CB 1.345 20.396 19.000 0.085 0.000 1.291 198 A HN 0.113 nan 8.150 nan 0.000 0.404 199 I N -1.080 119.497 120.570 0.011 0.000 2.648 199 I HA 0.788 4.967 4.170 0.016 0.000 0.304 199 I C -0.928 175.200 176.117 0.018 0.000 1.009 199 I CA -0.963 60.343 61.300 0.011 0.000 1.114 199 I CB 1.632 39.638 38.000 0.010 0.000 1.293 199 I HN 0.462 nan 8.210 nan 0.000 0.449 200 I N 4.256 124.834 120.570 0.013 0.000 2.354 200 I HA 0.652 4.832 4.170 0.016 0.000 0.292 200 I C 0.066 176.190 176.117 0.012 0.000 0.989 200 I CA -0.455 60.852 61.300 0.012 0.000 1.188 200 I CB 1.744 39.746 38.000 0.002 0.000 1.342 200 I HN 0.788 nan 8.210 nan 0.000 0.457 201 A N 4.291 127.121 122.820 0.017 0.000 2.343 201 A HA 0.833 5.162 4.320 0.016 0.000 0.316 201 A C 0.187 177.787 177.584 0.026 0.000 1.104 201 A CA -0.226 51.813 52.037 0.005 0.000 0.768 201 A CB 1.316 20.312 19.000 -0.006 0.000 1.213 201 A HN 0.853 nan 8.150 nan 0.000 0.456 202 G N 0.648 109.440 108.800 -0.014 0.000 2.560 202 G HA2 0.181 4.151 3.960 0.016 0.000 0.212 202 G HA3 0.181 4.151 3.960 0.016 0.000 0.212 202 G C 1.070 175.654 174.900 -0.527 0.000 2.038 202 G CA -0.023 45.085 45.100 0.013 0.000 0.728 202 G HN 0.649 nan 8.290 nan 0.000 0.784 203 R N 1.055 121.106 120.500 -0.748 0.000 2.103 203 R HA -0.145 4.204 4.340 0.016 0.000 0.242 203 R C 2.970 178.971 176.300 -0.499 0.000 1.142 203 R CA 2.023 57.566 56.100 -0.928 0.000 0.960 203 R CB -0.549 29.492 30.300 -0.431 0.000 0.858 203 R HN 0.483 nan 8.270 nan 0.000 0.439 204 S N 0.363 115.897 115.700 -0.277 0.000 2.423 204 S HA -0.175 4.305 4.470 0.016 0.000 0.238 204 S C 1.870 176.386 174.600 -0.140 0.000 1.028 204 S CA 1.318 59.421 58.200 -0.161 0.000 1.000 204 S CB -0.358 62.781 63.200 -0.103 0.000 0.797 204 S HN 0.303 nan 8.310 nan 0.000 0.487 205 I N 0.106 120.581 120.570 -0.158 0.000 2.681 205 I HA 0.067 4.246 4.170 0.016 0.000 0.247 205 I C 2.409 178.511 176.117 -0.025 0.000 1.091 205 I CA 0.720 61.983 61.300 -0.061 0.000 1.442 205 I CB -0.450 37.554 38.000 0.007 0.000 1.219 205 I HN 0.396 nan 8.210 nan 0.000 0.451 206 Y N 0.918 121.226 120.300 0.013 0.000 2.616 206 Y HA 0.163 4.722 4.550 0.015 0.000 0.296 206 Y C 1.663 177.574 175.900 0.018 0.000 1.154 206 Y CA 0.630 58.741 58.100 0.019 0.000 1.325 206 Y CB -0.869 37.607 38.460 0.027 0.000 1.007 206 Y HN 0.064 nan 8.280 nan 0.000 0.542 207 L N 0.438 121.630 121.223 -0.052 0.000 2.640 207 L HA 0.474 4.824 4.340 0.016 0.000 0.230 207 L C 1.160 178.030 176.870 -0.001 0.000 1.123 207 L CA -0.185 54.661 54.840 0.010 0.000 0.900 207 L CB -0.186 41.837 42.059 -0.062 0.000 1.146 207 L HN 0.268 nan 8.230 nan 0.000 0.484 208 A N 0.019 122.831 122.820 -0.012 0.000 2.371 208 A HA 0.109 4.438 4.320 0.016 0.000 0.257 208 A C 0.645 178.240 177.584 0.018 0.000 1.089 208 A CA -0.341 51.693 52.037 -0.005 0.000 0.794 208 A CB 0.352 19.343 19.000 -0.016 0.000 1.029 208 A HN 0.140 nan 8.150 nan 0.000 0.488 209 D N 0.309 120.717 120.400 0.013 0.000 2.144 209 D HA -0.080 4.570 4.640 0.016 0.000 0.200 209 D C 0.184 176.499 176.300 0.024 0.000 0.978 209 D CA 1.462 55.474 54.000 0.020 0.000 0.833 209 D CB 0.065 40.873 40.800 0.014 0.000 0.961 209 D HN 0.487 nan 8.370 nan 0.000 0.470 210 N N 0.012 118.724 118.700 0.021 0.000 2.898 210 N HA 0.157 4.906 4.740 0.016 0.000 0.245 210 N C -2.122 173.408 175.510 0.033 0.000 1.185 210 N CA -1.993 51.074 53.050 0.029 0.000 0.879 210 N CB 1.572 40.074 38.487 0.025 0.000 1.157 210 N HN -0.246 nan 8.380 nan 0.000 0.503 211 P HA -0.152 nan 4.420 nan 0.000 0.216 211 P C 0.981 178.325 177.300 0.073 0.000 1.154 211 P CA 1.338 64.469 63.100 0.052 0.000 0.865 211 P CB 0.315 32.054 31.700 0.064 0.000 0.789 212 A N -0.274 122.613 122.820 0.111 0.000 1.940 212 A HA -0.148 4.181 4.320 0.016 0.000 0.219 212 A C 2.316 179.988 177.584 0.146 0.000 1.176 212 A CA 2.207 54.388 52.037 0.239 0.000 0.631 212 A CB -1.547 17.590 19.000 0.228 0.000 0.814 212 A HN 0.223 nan 8.150 nan 0.000 0.446 213 A N -0.243 122.610 122.820 0.055 0.000 1.873 213 A HA 0.233 4.563 4.320 0.016 0.000 0.215 213 A C 2.516 180.057 177.584 -0.071 0.000 1.186 213 A CA 1.884 53.912 52.037 -0.015 0.000 0.616 213 A CB -1.038 17.962 19.000 0.000 0.000 0.823 213 A HN 1.053 nan 8.150 nan 0.000 0.442 214 A N -0.067 122.727 122.820 -0.043 0.000 1.933 214 A HA 0.139 4.468 4.320 0.016 0.000 0.218 214 A C 2.480 180.008 177.584 -0.093 0.000 1.175 214 A CA 2.166 54.168 52.037 -0.058 0.000 0.628 214 A CB -0.962 18.016 19.000 -0.036 0.000 0.814 214 A HN 0.994 nan 8.150 nan 0.000 0.444 215 A N -0.085 122.675 122.820 -0.100 0.000 1.855 215 A HA 0.182 4.512 4.320 0.016 0.000 0.215 215 A C 2.554 179.912 177.584 -0.376 0.000 1.191 215 A CA 2.132 54.077 52.037 -0.154 0.000 0.613 215 A CB -1.214 17.779 19.000 -0.011 0.000 0.829 215 A HN 1.130 nan 8.150 nan 0.000 0.442 216 A N -0.429 121.993 122.820 -0.663 0.000 1.917 216 A HA 0.020 4.350 4.320 0.016 0.000 0.219 216 A C 2.419 179.806 177.584 -0.328 0.000 1.182 216 A CA 2.229 53.820 52.037 -0.744 0.000 0.633 216 A CB -1.504 17.121 19.000 -0.626 0.000 0.819 216 A HN 0.787 nan 8.150 nan 0.000 0.448 217 G N 0.055 108.726 108.800 -0.214 0.000 2.459 217 G HA2 -0.225 3.744 3.960 0.016 0.000 0.217 217 G HA3 -0.225 3.744 3.960 0.016 0.000 0.217 217 G C 1.537 176.373 174.900 -0.108 0.000 1.183 217 G CA 1.154 46.177 45.100 -0.127 0.000 0.776 217 G HN 0.491 nan 8.290 nan 0.000 0.552 218 I N 0.716 121.222 120.570 -0.107 0.000 2.151 218 I HA -0.202 3.977 4.170 0.016 0.000 0.243 218 I C 2.693 178.767 176.117 -0.072 0.000 1.080 218 I CA 1.014 62.268 61.300 -0.076 0.000 1.339 218 I CB -0.243 37.719 38.000 -0.064 0.000 1.039 218 I HN 0.162 nan 8.210 nan 0.000 0.409 219 I N 0.332 120.840 120.570 -0.103 0.000 2.361 219 I HA -0.236 3.943 4.170 0.016 0.000 0.251 219 I C 2.497 178.577 176.117 -0.061 0.000 1.133 219 I CA 1.012 62.266 61.300 -0.077 0.000 1.413 219 I CB -0.417 37.522 38.000 -0.102 0.000 1.073 219 I HN 0.256 nan 8.210 nan 0.000 0.424 220 E N 0.851 121.004 120.200 -0.078 0.000 2.051 220 E HA -0.183 4.177 4.350 0.016 0.000 0.192 220 E C 2.338 178.915 176.600 -0.038 0.000 0.991 220 E CA 1.808 58.175 56.400 -0.054 0.000 0.799 220 E CB -0.648 29.017 29.700 -0.059 0.000 0.748 220 E HN 0.520 nan 8.360 nan 0.000 0.449 221 S N 0.355 116.031 115.700 -0.040 0.000 2.469 221 S HA -0.065 4.414 4.470 0.016 0.000 0.238 221 S C 2.055 176.641 174.600 -0.023 0.000 0.998 221 S CA 0.704 58.886 58.200 -0.029 0.000 0.957 221 S CB -0.422 62.761 63.200 -0.029 0.000 0.764 221 S HN 0.192 nan 8.310 nan 0.000 0.514 222 I N 0.515 121.071 120.570 -0.024 0.000 2.852 222 I HA 0.082 4.261 4.170 0.016 0.000 0.264 222 I C 0.714 176.824 176.117 -0.013 0.000 1.179 222 I CA 0.118 61.408 61.300 -0.016 0.000 1.480 222 I CB -0.304 37.689 38.000 -0.011 0.000 1.111 222 I HN 0.213 nan 8.210 nan 0.000 0.441 223 K N 0.000 120.391 120.400 -0.014 0.000 2.780 223 K HA 0.000 4.329 4.320 0.016 0.000 0.191 223 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 223 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543