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 2ef5_1_B DATA FIRST_RESID 2 DATA SEQUENCE ERVAVVGVPM DLXXXXXGVD MGPSALRYAR LLEQLEDLGY TVEDLGDVPV DATA SEQUENCE SXXXXXXXXX XXLAYLEEIR AAALVLKERL AALPEGVFPI VLGGDHSLSM DATA SEQUENCE GSVAGAARGR RVGVVWVDAH ADFNTPETSX SGNVHGMPLA VLSGLGHPRL DATA SEQUENCE TEVFRAVDPK DVVLVGVRSL DPGEKRLLKE AGVRVYTMHE VDRLGVARIA DATA SEQUENCE EEVLKHLQGL PLHVSLDADV LDPTLAPGVG TPVPGGLTYR EAHLLMEILA DATA SEQUENCE ESGRVQSLDL VEVNPILDER NRTAEMLVGL ALSLLGKRIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.746 176.600 0.244 0.000 1.382 2 E CA 0.000 56.472 56.400 0.121 0.000 0.976 2 E CB 0.000 29.726 29.700 0.043 0.000 0.812 3 R N 1.292 121.924 120.500 0.220 0.000 2.532 3 R HA 0.737 5.077 4.340 -0.000 0.000 0.295 3 R C -1.204 175.194 176.300 0.163 0.000 0.968 3 R CA -0.730 55.474 56.100 0.173 0.000 0.916 3 R CB 2.737 33.105 30.300 0.113 0.000 1.124 3 R HN -0.092 nan 8.270 nan 0.000 0.463 4 V N 1.638 121.613 119.914 0.101 0.000 2.638 4 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 4 V C -0.772 175.353 176.094 0.052 0.000 1.052 4 V CA -0.829 61.502 62.300 0.051 0.000 0.885 4 V CB 1.952 33.701 31.823 -0.124 0.000 0.999 4 V HN 0.923 nan 8.190 nan 0.000 0.424 5 A N 4.454 127.315 122.820 0.067 0.000 2.331 5 A HA 0.874 5.194 4.320 -0.000 0.000 0.320 5 A C -0.906 176.696 177.584 0.029 0.000 1.138 5 A CA -0.535 51.525 52.037 0.038 0.000 0.790 5 A CB 1.526 20.546 19.000 0.033 0.000 1.206 5 A HN 0.676 nan 8.150 nan 0.000 0.470 6 V N 2.825 122.745 119.914 0.010 0.000 2.417 6 V HA 0.612 4.732 4.120 -0.000 0.000 0.291 6 V C -0.316 175.773 176.094 -0.007 0.000 1.024 6 V CA -0.493 61.806 62.300 -0.001 0.000 0.861 6 V CB 1.339 33.153 31.823 -0.016 0.000 0.985 6 V HN 0.815 nan 8.190 nan 0.000 0.436 7 V N 4.261 124.170 119.914 -0.009 0.000 2.709 7 V HA 0.939 5.059 4.120 -0.000 0.000 0.308 7 V C 0.202 176.285 176.094 -0.018 0.000 1.062 7 V CA 0.070 62.363 62.300 -0.011 0.000 0.901 7 V CB 2.108 33.928 31.823 -0.005 0.000 1.003 7 V HN 0.953 nan 8.190 nan 0.000 0.425 8 G N 3.902 112.690 108.800 -0.021 0.000 2.400 8 G HA2 0.607 4.567 3.960 -0.000 0.000 0.333 8 G HA3 0.607 4.567 3.960 -0.000 0.000 0.333 8 G C -1.233 173.654 174.900 -0.022 0.000 1.143 8 G CA -0.519 44.565 45.100 -0.026 0.000 0.914 8 G HN 0.974 nan 8.290 nan 0.000 0.480 9 V N 3.073 122.971 119.914 -0.025 0.000 2.380 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.268 9 V C -2.043 174.034 176.094 -0.028 0.000 1.008 9 V CA -1.250 61.036 62.300 -0.023 0.000 0.823 9 V CB 1.820 33.630 31.823 -0.023 0.000 1.053 9 V HN 0.711 nan 8.190 nan 0.000 0.446 10 P HA 0.112 nan 4.420 nan 0.000 0.231 10 P C -0.221 177.057 177.300 -0.037 0.000 1.756 10 P CA 0.113 63.195 63.100 -0.029 0.000 0.990 10 P CB 0.255 31.942 31.700 -0.023 0.000 1.973 11 M N 1.885 121.461 119.600 -0.039 0.000 2.180 11 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 11 M C -0.675 175.594 176.300 -0.051 0.000 1.125 11 M CA -0.124 55.148 55.300 -0.047 0.000 1.031 11 M CB 1.123 33.704 32.600 -0.033 0.000 1.623 11 M HN -0.189 nan 8.290 nan 0.000 0.451 12 D N 6.466 126.821 120.400 -0.074 0.000 2.621 12 D HA 0.365 5.005 4.640 -0.000 0.000 0.274 12 D C -1.510 174.722 176.300 -0.114 0.000 1.215 12 D CA -0.025 53.934 54.000 -0.069 0.000 0.810 12 D CB 0.430 41.191 40.800 -0.064 0.000 1.248 12 D HN 0.612 nan 8.370 nan 0.000 0.517 20 V N -0.055 119.832 119.914 -0.045 0.000 3.026 20 V HA -0.019 4.101 4.120 -0.000 0.000 0.265 20 V C 2.121 178.188 176.094 -0.045 0.000 1.121 20 V CA 1.992 64.260 62.300 -0.054 0.000 1.142 20 V CB -0.373 31.401 31.823 -0.082 0.000 0.730 20 V HN 0.371 nan 8.190 nan 0.000 0.503 21 D N 0.445 120.821 120.400 -0.040 0.000 2.378 21 D HA -0.168 4.471 4.640 -0.000 0.000 0.222 21 D C 1.691 177.979 176.300 -0.021 0.000 0.980 21 D CA 1.040 55.020 54.000 -0.035 0.000 0.907 21 D CB -0.279 40.498 40.800 -0.039 0.000 0.899 21 D HN 0.525 nan 8.370 nan 0.000 0.527 22 M N -0.004 119.588 119.600 -0.014 0.000 2.495 22 M HA 0.238 4.718 4.480 -0.000 0.000 0.237 22 M C 2.052 178.357 176.300 0.009 0.000 1.131 22 M CA 0.280 55.582 55.300 0.005 0.000 1.032 22 M CB 0.728 33.333 32.600 0.008 0.000 1.513 22 M HN 0.059 nan 8.290 nan 0.000 0.488 23 G N 2.164 110.957 108.800 -0.011 0.000 2.446 23 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.217 23 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.217 23 G C -1.063 173.831 174.900 -0.011 0.000 1.168 23 G CA 0.717 45.807 45.100 -0.017 0.000 0.771 23 G HN 0.320 nan 8.290 nan 0.000 0.551 24 P HA -0.048 nan 4.420 nan 0.000 0.215 24 P C 2.283 179.572 177.300 -0.019 0.000 1.153 24 P CA 1.683 64.768 63.100 -0.025 0.000 0.853 24 P CB -0.056 31.627 31.700 -0.029 0.000 0.788 25 S N -0.650 115.055 115.700 0.009 0.000 2.383 25 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 25 S C 2.034 176.720 174.600 0.143 0.000 1.026 25 S CA 1.318 59.540 58.200 0.036 0.000 0.981 25 S CB -1.049 62.222 63.200 0.119 0.000 0.818 25 S HN 0.128 nan 8.310 nan 0.000 0.472 26 A N 1.425 124.328 122.820 0.138 0.000 1.902 26 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 26 A C 2.109 179.756 177.584 0.105 0.000 1.181 26 A CA 1.156 53.282 52.037 0.149 0.000 0.623 26 A CB -0.716 18.325 19.000 0.068 0.000 0.818 26 A HN 0.445 nan 8.150 nan 0.000 0.443 27 L N -1.147 120.099 121.223 0.038 0.000 2.046 27 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 27 L C 2.872 179.740 176.870 -0.004 0.000 1.077 27 L CA 1.401 56.247 54.840 0.009 0.000 0.747 27 L CB -0.413 41.634 42.059 -0.019 0.000 0.896 27 L HN 0.338 nan 8.230 nan 0.000 0.432 28 R N -1.247 119.225 120.500 -0.046 0.000 2.096 28 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 28 R C 2.218 178.446 176.300 -0.120 0.000 1.127 28 R CA 1.365 57.392 56.100 -0.120 0.000 0.968 28 R CB -0.357 29.810 30.300 -0.221 0.000 0.861 28 R HN 0.246 nan 8.270 nan 0.000 0.440 29 Y N 0.162 120.457 120.300 -0.009 0.000 2.497 29 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 29 Y C 1.974 177.872 175.900 -0.004 0.000 1.137 29 Y CA 0.740 58.836 58.100 -0.006 0.000 1.285 29 Y CB -0.065 38.391 38.460 -0.007 0.000 0.991 29 Y HN 0.081 nan 8.280 nan 0.000 0.556 30 A N -0.050 122.847 122.820 0.129 0.000 2.302 30 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 30 A C 0.886 178.500 177.584 0.050 0.000 1.243 30 A CA -0.119 51.965 52.037 0.080 0.000 0.856 30 A CB -0.678 18.356 19.000 0.056 0.000 0.893 30 A HN 0.437 nan 8.150 nan 0.000 0.491 31 R N -2.126 118.398 120.500 0.040 0.000 3.422 31 R HA -0.213 4.126 4.340 -0.000 0.000 0.267 31 R C 0.852 177.155 176.300 0.005 0.000 1.074 31 R CA 0.605 56.715 56.100 0.017 0.000 0.718 31 R CB -2.345 27.972 30.300 0.029 0.000 1.157 31 R HN 0.540 nan 8.270 nan 0.000 0.440 32 L N 0.200 121.419 121.223 -0.008 0.000 2.012 32 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 32 L C 1.965 178.822 176.870 -0.021 0.000 1.073 32 L CA 2.069 56.899 54.840 -0.017 0.000 0.748 32 L CB -0.301 41.740 42.059 -0.029 0.000 0.891 32 L HN 0.502 nan 8.230 nan 0.000 0.431 33 L N -0.770 120.439 121.223 -0.024 0.000 1.994 33 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 33 L C 2.523 179.391 176.870 -0.002 0.000 1.071 33 L CA 1.502 56.330 54.840 -0.019 0.000 0.745 33 L CB -0.310 41.732 42.059 -0.027 0.000 0.892 33 L HN 0.267 nan 8.230 nan 0.000 0.431 34 E N -0.316 119.883 120.200 -0.001 0.000 2.085 34 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 34 E C 2.158 178.769 176.600 0.018 0.000 0.994 34 E CA 1.341 57.747 56.400 0.009 0.000 0.801 34 E CB -0.209 29.497 29.700 0.009 0.000 0.743 34 E HN 0.550 nan 8.360 nan 0.000 0.453 35 Q N -0.258 119.552 119.800 0.017 0.000 2.230 35 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 35 Q C 2.160 178.182 176.000 0.037 0.000 0.963 35 Q CA 0.626 56.444 55.803 0.024 0.000 0.866 35 Q CB -0.015 28.736 28.738 0.022 0.000 0.931 35 Q HN 0.304 nan 8.270 nan 0.000 0.452 36 L N 0.518 121.759 121.223 0.030 0.000 2.156 36 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 36 L C 2.046 178.997 176.870 0.135 0.000 1.095 36 L CA 1.072 55.949 54.840 0.062 0.000 0.770 36 L CB -0.170 41.874 42.059 -0.024 0.000 0.914 36 L HN 0.244 nan 8.230 nan 0.000 0.439 37 E N -0.106 120.141 120.200 0.078 0.000 2.072 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 37 E C 1.572 178.201 176.600 0.049 0.000 0.982 37 E CA 1.063 57.505 56.400 0.070 0.000 0.803 37 E CB -0.035 29.690 29.700 0.041 0.000 0.755 37 E HN 0.449 nan 8.360 nan 0.000 0.453 38 D N 0.776 121.199 120.400 0.040 0.000 2.218 38 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 38 D C 1.708 178.021 176.300 0.021 0.000 0.976 38 D CA 0.606 54.620 54.000 0.024 0.000 0.853 38 D CB -0.025 40.788 40.800 0.021 0.000 0.939 38 D HN 0.078 nan 8.370 nan 0.000 0.481 39 L N -0.477 120.776 121.223 0.050 0.000 2.552 39 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 39 L C 1.499 178.333 176.870 -0.061 0.000 1.146 39 L CA 1.124 55.989 54.840 0.042 0.000 0.858 39 L CB -0.094 42.056 42.059 0.153 0.000 0.969 39 L HN 0.211 nan 8.230 nan 0.000 0.451 40 G N -2.861 105.907 108.800 -0.054 0.000 2.179 40 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 40 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 40 G C 0.030 174.816 174.900 -0.190 0.000 0.990 40 G CA -0.044 44.971 45.100 -0.142 0.000 0.646 40 G HN 0.251 nan 8.290 nan 0.000 0.517 41 Y N 1.734 122.016 120.300 -0.029 0.000 2.301 41 Y HA 0.536 5.086 4.550 0.000 0.000 0.325 41 Y C 1.302 177.193 175.900 -0.015 0.000 1.203 41 Y CA 0.359 58.443 58.100 -0.028 0.000 1.255 41 Y CB 1.306 39.738 38.460 -0.047 0.000 1.232 41 Y HN 0.216 nan 8.280 nan 0.000 0.501 42 T N 0.208 114.861 114.554 0.166 0.000 2.744 42 T HA 0.664 5.014 4.350 -0.000 0.000 0.291 42 T C -0.689 174.071 174.700 0.100 0.000 0.957 42 T CA -0.719 61.439 62.100 0.096 0.000 1.002 42 T CB 0.314 69.221 68.868 0.065 0.000 0.919 42 T HN 0.331 nan 8.240 nan 0.000 0.468 43 V N 3.341 123.295 119.914 0.067 0.000 2.555 43 V HA 0.618 4.738 4.120 -0.000 0.000 0.302 43 V C -0.069 176.040 176.094 0.026 0.000 1.038 43 V CA -0.921 61.404 62.300 0.042 0.000 0.887 43 V CB 1.624 33.462 31.823 0.025 0.000 0.991 43 V HN 1.056 nan 8.190 nan 0.000 0.434 44 E N 2.582 122.795 120.200 0.021 0.000 2.224 44 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 44 E C -1.526 175.077 176.600 0.004 0.000 0.878 44 E CA -0.644 55.764 56.400 0.013 0.000 0.759 44 E CB 1.773 31.484 29.700 0.019 0.000 1.164 44 E HN 0.700 nan 8.360 nan 0.000 0.414 45 D N 5.169 125.566 120.400 -0.005 0.000 2.313 45 D HA 0.147 4.787 4.640 -0.000 0.000 0.239 45 D C 0.652 176.946 176.300 -0.010 0.000 1.142 45 D CA -0.284 53.708 54.000 -0.014 0.000 0.847 45 D CB 1.159 41.943 40.800 -0.027 0.000 1.082 45 D HN 0.601 nan 8.370 nan 0.000 0.480 46 L N 3.261 124.479 121.223 -0.008 0.000 2.612 46 L HA 0.232 4.572 4.340 -0.000 0.000 0.230 46 L C 1.569 178.434 176.870 -0.009 0.000 1.140 46 L CA 0.114 54.951 54.840 -0.004 0.000 0.896 46 L CB -0.753 41.306 42.059 0.000 0.000 1.065 46 L HN 0.646 nan 8.230 nan 0.000 0.447 47 G N 0.519 109.309 108.800 -0.016 0.000 2.593 47 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.237 47 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.237 47 G C -0.872 174.017 174.900 -0.018 0.000 1.312 47 G CA -0.477 44.611 45.100 -0.020 0.000 0.896 47 G HN 0.212 nan 8.290 nan 0.000 0.574 48 D N -0.669 119.722 120.400 -0.016 0.000 2.269 48 D HA 0.566 5.206 4.640 -0.000 0.000 0.244 48 D C 0.228 176.524 176.300 -0.008 0.000 0.992 48 D CA -0.375 53.617 54.000 -0.014 0.000 0.894 48 D CB 1.884 42.674 40.800 -0.017 0.000 1.248 48 D HN 0.408 nan 8.370 nan 0.000 0.468 49 V N 2.846 122.756 119.914 -0.006 0.000 2.530 49 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 49 V C -1.975 174.118 176.094 -0.002 0.000 1.048 49 V CA -1.307 60.993 62.300 -0.000 0.000 0.997 49 V CB 1.041 32.865 31.823 0.002 0.000 0.987 49 V HN 0.400 nan 8.190 nan 0.000 0.477 50 P HA 0.139 nan 4.420 nan 0.000 0.264 50 P C -1.013 176.287 177.300 0.001 0.000 1.193 50 P CA 0.189 63.290 63.100 0.002 0.000 0.763 50 P CB 0.421 32.124 31.700 0.007 0.000 0.810 51 V N 2.010 121.920 119.914 -0.007 0.000 2.482 51 V HA 0.672 4.792 4.120 -0.000 0.000 0.295 51 V C 0.455 176.537 176.094 -0.019 0.000 1.026 51 V CA -0.189 62.102 62.300 -0.014 0.000 0.856 51 V CB 0.963 32.769 31.823 -0.028 0.000 1.001 51 V HN 0.710 nan 8.190 nan 0.000 0.424 65 A N 0.329 123.089 122.820 -0.098 0.000 2.573 65 A HA 0.139 4.459 4.320 -0.000 0.000 0.250 65 A C -0.177 177.403 177.584 -0.007 0.000 1.049 65 A CA 0.649 52.605 52.037 -0.136 0.000 0.767 65 A CB -1.168 17.814 19.000 -0.029 0.000 0.965 65 A HN 0.529 nan 8.150 nan 0.000 0.514 66 Y N -0.201 120.079 120.300 -0.033 0.000 3.978 66 Y HA -0.278 4.272 4.550 0.000 0.000 0.219 66 Y C 1.276 177.156 175.900 -0.033 0.000 1.153 66 Y CA 0.837 58.923 58.100 -0.023 0.000 1.718 66 Y CB -2.260 36.196 38.460 -0.006 0.000 1.541 66 Y HN 0.683 nan 8.280 nan 0.000 0.640 67 L N 0.064 121.302 121.223 0.026 0.000 2.013 67 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 67 L C 2.326 179.206 176.870 0.018 0.000 1.073 67 L CA 2.096 56.923 54.840 -0.021 0.000 0.753 67 L CB -0.094 41.865 42.059 -0.167 0.000 0.890 67 L HN 0.243 nan 8.230 nan 0.000 0.432 68 E N 0.005 120.213 120.200 0.013 0.000 2.110 68 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 68 E C 2.087 178.731 176.600 0.072 0.000 0.988 68 E CA 1.408 57.830 56.400 0.036 0.000 0.804 68 E CB -0.121 29.592 29.700 0.021 0.000 0.745 68 E HN 0.615 nan 8.360 nan 0.000 0.458 69 E N 0.585 120.845 120.200 0.099 0.000 2.072 69 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 69 E C 2.174 178.823 176.600 0.082 0.000 0.985 69 E CA 0.609 57.069 56.400 0.100 0.000 0.801 69 E CB -0.168 29.619 29.700 0.145 0.000 0.750 69 E HN 0.247 nan 8.360 nan 0.000 0.452 70 I N 0.468 121.092 120.570 0.091 0.000 2.252 70 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 70 I C 2.600 178.775 176.117 0.097 0.000 1.102 70 I CA 0.996 62.336 61.300 0.067 0.000 1.385 70 I CB -0.206 37.832 38.000 0.063 0.000 1.064 70 I HN 0.044 nan 8.210 nan 0.000 0.414 71 R N 1.332 121.923 120.500 0.152 0.000 2.083 71 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 71 R C 2.392 178.841 176.300 0.248 0.000 1.137 71 R CA 1.738 58.009 56.100 0.285 0.000 0.951 71 R CB -0.281 30.138 30.300 0.199 0.000 0.851 71 R HN 0.345 nan 8.270 nan 0.000 0.434 72 A N 0.785 123.688 122.820 0.138 0.000 1.865 72 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 72 A C 2.398 180.043 177.584 0.101 0.000 1.191 72 A CA 1.904 54.002 52.037 0.103 0.000 0.623 72 A CB -0.965 18.076 19.000 0.068 0.000 0.826 72 A HN 0.570 nan 8.150 nan 0.000 0.444 73 A N -0.248 122.619 122.820 0.078 0.000 1.877 73 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 73 A C 2.529 180.146 177.584 0.054 0.000 1.186 73 A CA 2.258 54.325 52.037 0.049 0.000 0.620 73 A CB -1.132 17.881 19.000 0.021 0.000 0.822 73 A HN 1.167 nan 8.150 nan 0.000 0.443 74 A N -0.934 121.917 122.820 0.050 0.000 1.972 74 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 74 A C 2.084 179.769 177.584 0.167 0.000 1.169 74 A CA 1.713 53.735 52.037 -0.026 0.000 0.635 74 A CB -0.503 18.278 19.000 -0.365 0.000 0.810 74 A HN 0.552 nan 8.150 nan 0.000 0.446 75 L N -0.354 121.058 121.223 0.315 0.000 2.093 75 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 75 L C 2.404 179.362 176.870 0.147 0.000 1.085 75 L CA 1.554 56.567 54.840 0.289 0.000 0.755 75 L CB -0.408 41.764 42.059 0.187 0.000 0.904 75 L HN 0.163 nan 8.230 nan 0.000 0.435 76 V N -0.674 119.301 119.914 0.101 0.000 2.358 76 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 76 V C 2.422 178.548 176.094 0.053 0.000 1.047 76 V CA 1.567 63.904 62.300 0.061 0.000 1.035 76 V CB -0.611 31.238 31.823 0.044 0.000 0.658 76 V HN 0.465 nan 8.190 nan 0.000 0.452 77 L N 0.637 121.891 121.223 0.052 0.000 2.017 77 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 77 L C 2.455 179.352 176.870 0.044 0.000 1.073 77 L CA 2.323 57.183 54.840 0.033 0.000 0.745 77 L CB -0.862 41.202 42.059 0.009 0.000 0.894 77 L HN 0.290 nan 8.230 nan 0.000 0.432 78 K N -0.347 120.102 120.400 0.080 0.000 2.044 78 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 78 K C 1.881 178.520 176.600 0.065 0.000 1.049 78 K CA 2.193 58.537 56.287 0.094 0.000 0.927 78 K CB -0.228 32.386 32.500 0.190 0.000 0.713 78 K HN 0.563 nan 8.250 nan 0.000 0.443 79 E N -0.113 120.125 120.200 0.064 0.000 2.077 79 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 79 E C 2.196 178.814 176.600 0.031 0.000 0.989 79 E CA 0.970 57.395 56.400 0.042 0.000 0.800 79 E CB -0.100 29.623 29.700 0.039 0.000 0.746 79 E HN 0.192 nan 8.360 nan 0.000 0.452 80 R N 1.272 121.790 120.500 0.030 0.000 2.081 80 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 80 R C 2.098 178.408 176.300 0.016 0.000 1.131 80 R CA 1.138 57.251 56.100 0.020 0.000 0.960 80 R CB -0.308 30.002 30.300 0.018 0.000 0.856 80 R HN 0.160 nan 8.270 nan 0.000 0.436 81 L N -0.560 120.673 121.223 0.017 0.000 2.109 81 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 81 L C 2.369 179.244 176.870 0.009 0.000 1.086 81 L CA 1.043 55.888 54.840 0.009 0.000 0.760 81 L CB -0.563 41.500 42.059 0.006 0.000 0.910 81 L HN 0.290 nan 8.230 nan 0.000 0.437 82 A N 0.048 122.877 122.820 0.016 0.000 2.121 82 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 82 A C 2.415 180.006 177.584 0.013 0.000 1.154 82 A CA 1.437 53.482 52.037 0.014 0.000 0.679 82 A CB -0.400 18.612 19.000 0.020 0.000 0.795 82 A HN 0.392 nan 8.150 nan 0.000 0.458 83 A N -0.481 122.347 122.820 0.014 0.000 2.021 83 A HA 0.336 4.656 4.320 -0.000 0.000 0.216 83 A C 1.009 178.600 177.584 0.013 0.000 1.163 83 A CA -0.120 51.925 52.037 0.013 0.000 0.676 83 A CB -0.366 18.643 19.000 0.014 0.000 0.818 83 A HN 0.428 nan 8.150 nan 0.000 0.453 84 L N 1.927 123.157 121.223 0.012 0.000 2.559 84 L HA 0.079 4.419 4.340 -0.000 0.000 0.282 84 L C -1.871 175.009 176.870 0.016 0.000 1.232 84 L CA -1.221 53.627 54.840 0.014 0.000 0.885 84 L CB 0.034 42.100 42.059 0.011 0.000 1.131 84 L HN 0.219 nan 8.230 nan 0.000 0.498 85 P HA 0.049 nan 4.420 nan 0.000 0.271 85 P C -0.548 176.768 177.300 0.025 0.000 1.216 85 P CA -0.211 62.902 63.100 0.022 0.000 0.776 85 P CB 0.583 32.297 31.700 0.025 0.000 0.881 86 E N 0.676 120.890 120.200 0.024 0.000 2.415 86 E HA 0.239 4.589 4.350 -0.000 0.000 0.262 86 E C 1.213 177.837 176.600 0.039 0.000 1.038 86 E CA 0.933 57.349 56.400 0.027 0.000 0.921 86 E CB -0.100 29.614 29.700 0.024 0.000 0.950 86 E HN 0.799 nan 8.360 nan 0.000 0.438 87 G N 1.298 110.128 108.800 0.050 0.000 2.213 87 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 87 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 87 G C 0.052 175.012 174.900 0.100 0.000 0.992 87 G CA -0.035 45.110 45.100 0.074 0.000 0.632 87 G HN 0.422 nan 8.290 nan 0.000 0.511 88 V N 2.006 121.969 119.914 0.081 0.000 2.348 88 V HA 0.530 4.650 4.120 -0.000 0.000 0.270 88 V C 0.282 176.439 176.094 0.104 0.000 1.037 88 V CA -0.594 61.765 62.300 0.098 0.000 0.872 88 V CB 0.991 32.852 31.823 0.063 0.000 1.002 88 V HN 0.346 nan 8.190 nan 0.000 0.464 89 F N 9.540 129.490 119.950 0.000 0.000 2.502 89 F HA 0.385 4.912 4.527 -0.000 0.000 0.371 89 F C -1.771 174.001 175.800 -0.047 0.000 1.083 89 F CA -1.773 56.209 58.000 -0.029 0.000 1.174 89 F CB 0.928 39.884 39.000 -0.074 0.000 1.096 89 F HN 0.329 nan 8.300 nan 0.000 0.545 90 P HA 0.331 nan 4.420 nan 0.000 0.294 90 P C -0.967 176.310 177.300 -0.039 0.000 1.294 90 P CA -0.237 62.821 63.100 -0.070 0.000 0.827 90 P CB 2.048 33.688 31.700 -0.099 0.000 0.992 91 I N 3.001 123.607 120.570 0.060 0.000 2.439 91 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 91 I C -0.255 175.866 176.117 0.007 0.000 1.021 91 I CA -1.118 60.217 61.300 0.059 0.000 1.091 91 I CB 2.320 40.364 38.000 0.073 0.000 1.242 91 I HN -0.012 nan 8.210 nan 0.000 0.439 92 V N 7.240 127.149 119.914 -0.009 0.000 2.394 92 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 92 V C 0.142 176.214 176.094 -0.036 0.000 1.031 92 V CA -0.547 61.744 62.300 -0.015 0.000 0.881 92 V CB 1.569 33.392 31.823 0.001 0.000 0.982 92 V HN 0.465 nan 8.190 nan 0.000 0.451 93 L N 4.863 126.064 121.223 -0.037 0.000 2.289 93 L HA 0.854 5.194 4.340 -0.000 0.000 0.285 93 L C 0.739 177.578 176.870 -0.052 0.000 1.049 93 L CA 0.005 54.815 54.840 -0.050 0.000 0.804 93 L CB 1.232 43.265 42.059 -0.043 0.000 1.195 93 L HN 0.773 nan 8.230 nan 0.000 0.428 94 G N 0.990 109.748 108.800 -0.070 0.000 2.949 94 G HA2 0.678 4.638 3.960 -0.000 0.000 0.285 94 G HA3 0.678 4.638 3.960 -0.000 0.000 0.285 94 G C -0.315 174.542 174.900 -0.071 0.000 1.395 94 G CA 0.039 45.099 45.100 -0.067 0.000 0.901 94 G HN 0.680 nan 8.290 nan 0.000 0.519 95 G N -1.130 107.633 108.800 -0.062 0.000 3.157 95 G HA2 0.394 4.354 3.960 -0.000 0.000 0.206 95 G HA3 0.394 4.354 3.960 -0.000 0.000 0.206 95 G C -0.507 174.349 174.900 -0.074 0.000 1.903 95 G CA -0.219 44.842 45.100 -0.065 0.000 0.771 95 G HN 0.502 nan 8.290 nan 0.000 0.750 96 D N -0.043 120.327 120.400 -0.050 0.000 2.506 96 D HA 0.005 4.645 4.640 -0.000 0.000 0.234 96 D C 0.757 177.092 176.300 0.059 0.000 1.143 96 D CA 0.441 54.433 54.000 -0.013 0.000 0.871 96 D CB 0.909 41.749 40.800 0.066 0.000 1.190 96 D HN 0.502 nan 8.370 nan 0.000 0.459 97 H N 0.622 119.698 119.070 0.009 0.000 2.561 97 H HA -0.060 4.496 4.556 -0.000 0.000 0.278 97 H C 1.532 176.921 175.328 0.101 0.000 1.014 97 H CA 0.249 56.321 56.048 0.039 0.000 1.211 97 H CB 0.518 30.340 29.762 0.101 0.000 1.365 97 H HN 0.216 nan 8.280 nan 0.000 0.594 98 S N 0.647 116.486 115.700 0.231 0.000 2.419 98 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 98 S C 2.050 176.664 174.600 0.024 0.000 1.019 98 S CA 1.164 59.436 58.200 0.119 0.000 0.982 98 S CB -0.223 63.034 63.200 0.095 0.000 0.789 98 S HN 0.497 nan 8.310 nan 0.000 0.490 99 L N 0.693 121.937 121.223 0.036 0.000 2.261 99 L HA 0.070 4.410 4.340 -0.000 0.000 0.216 99 L C 1.818 178.670 176.870 -0.030 0.000 1.114 99 L CA 1.396 56.221 54.840 -0.025 0.000 0.777 99 L CB -1.247 40.808 42.059 -0.007 0.000 0.910 99 L HN -0.035 nan 8.230 nan 0.000 0.440 100 S N -0.179 115.567 115.700 0.076 0.000 2.442 100 S HA -0.032 4.438 4.470 -0.000 0.000 0.236 100 S C 1.850 176.440 174.600 -0.016 0.000 1.007 100 S CA 1.643 59.905 58.200 0.103 0.000 0.965 100 S CB -0.449 62.923 63.200 0.287 0.000 0.773 100 S HN 0.529 nan 8.310 nan 0.000 0.504 101 M N 0.593 120.098 119.600 -0.158 0.000 2.159 101 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 101 M C 2.408 178.413 176.300 -0.492 0.000 1.063 101 M CA 1.600 56.674 55.300 -0.376 0.000 1.110 101 M CB -0.673 31.490 32.600 -0.727 0.000 1.374 101 M HN 0.451 nan 8.290 nan 0.000 0.411 102 G N -0.311 108.202 108.800 -0.478 0.000 2.411 102 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.213 102 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.213 102 G C 1.640 176.505 174.900 -0.059 0.000 1.166 102 G CA 0.766 45.732 45.100 -0.224 0.000 0.802 102 G HN 0.535 nan 8.290 nan 0.000 0.533 103 S N 0.601 116.264 115.700 -0.061 0.000 2.355 103 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 103 S C 2.291 176.837 174.600 -0.090 0.000 1.031 103 S CA 1.467 59.654 58.200 -0.021 0.000 0.993 103 S CB -0.571 62.658 63.200 0.047 0.000 0.859 103 S HN 0.072 nan 8.310 nan 0.000 0.453 104 V N 2.718 122.513 119.914 -0.198 0.000 2.307 104 V HA -0.052 4.067 4.120 -0.000 0.000 0.245 104 V C 3.186 179.205 176.094 -0.125 0.000 1.045 104 V CA 1.584 63.675 62.300 -0.348 0.000 1.024 104 V CB -1.552 30.089 31.823 -0.303 0.000 0.651 104 V HN 0.668 nan 8.190 nan 0.000 0.449 105 A N 0.600 123.405 122.820 -0.025 0.000 1.902 105 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 105 A C 2.399 180.006 177.584 0.038 0.000 1.181 105 A CA 2.068 54.135 52.037 0.051 0.000 0.623 105 A CB -1.210 17.899 19.000 0.182 0.000 0.818 105 A HN 0.523 nan 8.150 nan 0.000 0.443 106 G N -0.725 108.095 108.800 0.033 0.000 2.404 106 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 106 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 106 G C 1.721 176.624 174.900 0.006 0.000 1.174 106 G CA 1.257 46.374 45.100 0.028 0.000 0.780 106 G HN 0.820 nan 8.290 nan 0.000 0.537 107 A N 0.932 123.745 122.820 -0.011 0.000 2.067 107 A HA 0.381 4.701 4.320 -0.000 0.000 0.219 107 A C 2.673 180.251 177.584 -0.010 0.000 1.158 107 A CA 1.858 53.887 52.037 -0.012 0.000 0.661 107 A CB -0.481 18.532 19.000 0.022 0.000 0.801 107 A HN 0.709 nan 8.150 nan 0.000 0.452 108 A N -0.765 122.047 122.820 -0.014 0.000 2.015 108 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 108 A C 1.349 178.936 177.584 0.006 0.000 1.163 108 A CA 0.906 52.943 52.037 -0.002 0.000 0.646 108 A CB -0.351 18.648 19.000 -0.003 0.000 0.806 108 A HN 0.539 nan 8.150 nan 0.000 0.448 109 R N -2.486 118.018 120.500 0.006 0.000 3.516 109 R HA -0.231 4.109 4.340 -0.000 0.000 0.271 109 R C 1.042 177.347 176.300 0.010 0.000 1.098 109 R CA 0.425 56.530 56.100 0.009 0.000 0.732 109 R CB -2.507 27.797 30.300 0.007 0.000 1.152 109 R HN 1.582 nan 8.270 nan 0.000 0.455 110 G N -0.493 108.314 108.800 0.011 0.000 2.189 110 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 110 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 110 G C 0.271 175.177 174.900 0.010 0.000 0.975 110 G CA 0.830 45.936 45.100 0.010 0.000 0.644 110 G HN 0.446 nan 8.290 nan 0.000 0.537 111 R N 0.603 121.109 120.500 0.011 0.000 2.596 111 R HA 0.663 5.003 4.340 -0.000 0.000 0.267 111 R C 0.603 176.912 176.300 0.015 0.000 1.026 111 R CA -1.537 54.571 56.100 0.012 0.000 1.087 111 R CB 0.312 30.620 30.300 0.014 0.000 1.132 111 R HN 0.272 nan 8.270 nan 0.000 0.531 112 R N 2.020 122.529 120.500 0.015 0.000 2.370 112 R HA 0.298 4.638 4.340 -0.000 0.000 0.309 112 R C -0.736 175.579 176.300 0.025 0.000 1.059 112 R CA -0.189 55.922 56.100 0.018 0.000 0.981 112 R CB -0.033 30.275 30.300 0.013 0.000 0.972 112 R HN 0.455 nan 8.270 nan 0.000 0.437 113 V N 1.265 121.199 119.914 0.034 0.000 2.914 113 V HA 0.791 4.911 4.120 -0.000 0.000 0.314 113 V C 0.096 176.230 176.094 0.067 0.000 1.084 113 V CA -0.845 61.486 62.300 0.050 0.000 0.963 113 V CB 1.848 33.706 31.823 0.057 0.000 1.025 113 V HN 0.782 nan 8.190 nan 0.000 0.432 114 G N 1.310 110.160 108.800 0.084 0.000 2.400 114 G HA2 0.588 4.548 3.960 -0.000 0.000 0.301 114 G HA3 0.588 4.548 3.960 -0.000 0.000 0.301 114 G C -0.925 174.068 174.900 0.156 0.000 1.154 114 G CA -0.631 44.532 45.100 0.105 0.000 0.852 114 G HN 1.081 nan 8.290 nan 0.000 0.511 115 V N 1.654 121.679 119.914 0.184 0.000 2.487 115 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 115 V C -0.301 175.962 176.094 0.282 0.000 1.028 115 V CA -0.655 61.806 62.300 0.268 0.000 0.860 115 V CB 1.805 33.799 31.823 0.284 0.000 0.991 115 V HN 0.519 nan 8.190 nan 0.000 0.427 116 V N 4.445 124.530 119.914 0.285 0.000 2.313 116 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 116 V C -0.477 175.805 176.094 0.314 0.000 1.017 116 V CA -0.511 61.938 62.300 0.250 0.000 0.823 116 V CB 1.406 33.321 31.823 0.153 0.000 1.010 116 V HN 0.900 nan 8.190 nan 0.000 0.443 117 W N 6.017 127.392 121.300 0.126 0.000 2.311 117 W HA 0.520 5.180 4.660 -0.000 0.000 0.317 117 W C -0.944 175.648 176.519 0.121 0.000 1.065 117 W CA -0.517 56.913 57.345 0.142 0.000 1.364 117 W CB 1.776 31.312 29.460 0.126 0.000 1.233 117 W HN 0.353 nan 8.180 nan 0.000 0.409 118 V N 6.639 126.616 119.914 0.105 0.000 2.304 118 V HA 0.243 4.363 4.120 -0.000 0.000 0.269 118 V C -0.147 175.971 176.094 0.039 0.000 1.036 118 V CA -0.041 62.300 62.300 0.069 0.000 0.840 118 V CB 0.873 32.692 31.823 -0.006 0.000 1.036 118 V HN 0.413 nan 8.190 nan 0.000 0.466 119 D N 2.981 123.470 120.400 0.148 0.000 2.654 119 D HA 0.522 5.162 4.640 -0.000 0.000 0.231 119 D C 0.511 176.896 176.300 0.142 0.000 1.239 119 D CA -0.059 54.050 54.000 0.180 0.000 0.790 119 D CB 2.754 43.792 40.800 0.396 0.000 1.480 119 D HN 0.351 nan 8.370 nan 0.000 0.442 120 A N 1.541 124.396 122.820 0.059 0.000 2.067 120 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 120 A C 0.372 177.803 177.584 -0.256 0.000 1.156 120 A CA 1.145 53.101 52.037 -0.136 0.000 0.683 120 A CB -0.321 18.516 19.000 -0.272 0.000 0.808 120 A HN 0.574 nan 8.150 nan 0.000 0.455 121 H N -3.544 115.638 119.070 0.187 0.000 2.651 121 H HA 0.656 5.212 4.556 -0.000 0.000 0.353 121 H C 0.913 176.389 175.328 0.246 0.000 1.178 121 H CA -0.109 56.055 56.048 0.194 0.000 1.224 121 H CB 1.674 31.557 29.762 0.202 0.000 1.702 121 H HN 0.045 nan 8.280 nan 0.000 0.550 122 A N 0.008 123.005 122.820 0.296 0.000 2.169 122 A HA 0.044 4.364 4.320 -0.000 0.000 0.210 122 A C 0.184 177.824 177.584 0.093 0.000 1.168 122 A CA 0.382 52.509 52.037 0.151 0.000 0.813 122 A CB -0.154 18.878 19.000 0.053 0.000 0.861 122 A HN 0.850 nan 8.150 nan 0.000 0.481 123 D N -2.160 118.359 120.400 0.197 0.000 2.737 123 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 123 D C -0.207 176.103 176.300 0.016 0.000 1.155 123 D CA 0.860 54.930 54.000 0.116 0.000 0.667 123 D CB -1.479 39.422 40.800 0.170 0.000 1.060 123 D HN 0.486 nan 8.370 nan 0.000 0.427 124 F N 0.709 120.591 119.950 -0.114 0.000 2.850 124 F HA 0.242 4.769 4.527 -0.000 0.000 0.306 124 F C 0.794 176.550 175.800 -0.073 0.000 1.162 124 F CA -0.522 57.398 58.000 -0.134 0.000 1.327 124 F CB 0.121 39.039 39.000 -0.138 0.000 0.953 124 F HN -0.197 nan 8.300 nan 0.000 0.507 125 N N -0.371 118.314 118.700 -0.024 0.000 2.463 125 N HA 0.435 5.175 4.740 -0.000 0.000 0.270 125 N C 0.004 175.450 175.510 -0.108 0.000 1.205 125 N CA -0.055 52.974 53.050 -0.035 0.000 0.974 125 N CB 0.951 39.434 38.487 -0.007 0.000 1.197 125 N HN 0.151 nan 8.380 nan 0.000 0.504 126 T N -2.575 111.934 114.554 -0.074 0.000 2.910 126 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 126 T C -2.241 172.440 174.700 -0.033 0.000 1.050 126 T CA -1.834 60.222 62.100 -0.073 0.000 1.011 126 T CB 1.761 70.584 68.868 -0.075 0.000 1.195 126 T HN 0.113 nan 8.240 nan 0.000 0.540 127 P HA -0.047 nan 4.420 nan 0.000 0.218 127 P C 1.009 178.308 177.300 -0.002 0.000 1.148 127 P CA 1.031 64.135 63.100 0.008 0.000 0.822 127 P CB 0.086 31.818 31.700 0.053 0.000 0.784 128 E N -1.188 119.007 120.200 -0.008 0.000 2.072 128 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 128 E C 1.989 178.586 176.600 -0.005 0.000 0.982 128 E CA 1.806 58.201 56.400 -0.008 0.000 0.803 128 E CB -1.489 28.203 29.700 -0.012 0.000 0.755 128 E HN 0.348 nan 8.360 nan 0.000 0.453 129 T N -2.911 111.640 114.554 -0.006 0.000 3.085 129 T HA 0.201 4.551 4.350 -0.000 0.000 0.263 129 T C 0.712 175.416 174.700 0.006 0.000 1.127 129 T CA 0.405 62.508 62.100 0.004 0.000 1.103 129 T CB 0.093 68.969 68.868 0.013 0.000 0.921 129 T HN 0.051 nan 8.240 nan 0.000 0.510 133 G N 1.164 109.939 108.800 -0.042 0.000 2.162 133 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 133 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 133 G C -0.109 174.733 174.900 -0.097 0.000 0.976 133 G CA 0.233 45.300 45.100 -0.056 0.000 0.655 133 G HN 0.794 nan 8.290 nan 0.000 0.533 134 N N -0.062 118.546 118.700 -0.154 0.000 2.468 134 N HA 0.322 5.062 4.740 -0.000 0.000 0.265 134 N C 1.578 176.887 175.510 -0.335 0.000 1.199 134 N CA -0.116 52.730 53.050 -0.341 0.000 0.928 134 N CB 1.440 39.567 38.487 -0.600 0.000 1.059 134 N HN 0.012 nan 8.380 nan 0.000 0.467 135 V N 2.174 121.930 119.914 -0.263 0.000 2.515 135 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 135 V C 1.552 177.596 176.094 -0.084 0.000 1.058 135 V CA 1.533 63.757 62.300 -0.127 0.000 1.064 135 V CB -0.983 30.815 31.823 -0.042 0.000 0.675 135 V HN 0.802 nan 8.190 nan 0.000 0.461 136 H N 0.070 119.165 119.070 0.042 0.000 2.567 136 H HA 0.181 4.737 4.556 -0.000 0.000 0.276 136 H C 1.642 177.014 175.328 0.073 0.000 1.016 136 H CA 0.876 56.965 56.048 0.068 0.000 1.186 136 H CB -0.614 29.191 29.762 0.073 0.000 1.351 136 H HN 0.321 nan 8.280 nan 0.000 0.605 137 G N -0.226 108.607 108.800 0.054 0.000 3.324 137 G HA2 0.219 4.179 3.960 -0.000 0.000 0.251 137 G HA3 0.219 4.179 3.960 -0.000 0.000 0.251 137 G C 0.710 175.623 174.900 0.022 0.000 1.072 137 G CA -0.100 45.047 45.100 0.079 0.000 0.787 137 G HN 0.478 nan 8.290 nan 0.000 0.537 138 M N 0.206 119.799 119.600 -0.011 0.000 2.268 138 M HA 0.212 4.692 4.480 -0.000 0.000 0.355 138 M C -1.346 174.887 176.300 -0.111 0.000 0.938 138 M CA -0.561 54.692 55.300 -0.078 0.000 1.025 138 M CB 0.961 33.513 32.600 -0.080 0.000 1.773 138 M HN -0.127 nan 8.290 nan 0.000 0.613 139 P HA -0.179 nan 4.420 nan 0.000 0.215 139 P C 1.589 178.767 177.300 -0.202 0.000 1.153 139 P CA 1.232 64.297 63.100 -0.057 0.000 0.853 139 P CB 0.159 31.915 31.700 0.093 0.000 0.788 140 L N -0.253 120.702 121.223 -0.446 0.000 2.141 140 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 140 L C 2.520 179.142 176.870 -0.414 0.000 1.094 140 L CA 1.658 56.110 54.840 -0.647 0.000 0.763 140 L CB -1.559 39.856 42.059 -1.073 0.000 0.908 140 L HN -0.094 nan 8.230 nan 0.000 0.437 141 A N -1.197 121.264 122.820 -0.598 0.000 1.873 141 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 141 A C 2.247 179.551 177.584 -0.466 0.000 1.186 141 A CA 1.834 53.275 52.037 -0.993 0.000 0.616 141 A CB -1.054 17.409 19.000 -0.895 0.000 0.823 141 A HN 0.237 nan 8.150 nan 0.000 0.442 142 V N 0.302 120.055 119.914 -0.268 0.000 2.252 142 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 142 V C 2.577 178.635 176.094 -0.061 0.000 1.056 142 V CA 2.149 64.385 62.300 -0.107 0.000 1.022 142 V CB -0.862 30.955 31.823 -0.011 0.000 0.641 142 V HN 0.575 nan 8.190 nan 0.000 0.445 143 L N -0.075 121.105 121.223 -0.072 0.000 2.127 143 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 143 L C 2.268 179.123 176.870 -0.025 0.000 1.089 143 L CA 1.521 56.349 54.840 -0.021 0.000 0.757 143 L CB -0.444 41.595 42.059 -0.032 0.000 0.899 143 L HN 0.297 nan 8.230 nan 0.000 0.434 144 S N -0.676 114.982 115.700 -0.070 0.000 2.593 144 S HA 0.161 4.631 4.470 -0.000 0.000 0.217 144 S C 1.361 175.938 174.600 -0.039 0.000 0.966 144 S CA 0.665 58.852 58.200 -0.021 0.000 0.914 144 S CB 0.414 63.642 63.200 0.046 0.000 0.776 144 S HN 0.653 nan 8.310 nan 0.000 0.523 145 G N 1.179 109.943 108.800 -0.061 0.000 2.132 145 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 145 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 145 G C -0.204 174.648 174.900 -0.079 0.000 0.989 145 G CA -0.295 44.775 45.100 -0.049 0.000 0.676 145 G HN 0.444 nan 8.290 nan 0.000 0.522 146 L N -0.068 121.067 121.223 -0.147 0.000 2.341 146 L HA 0.786 5.126 4.340 -0.000 0.000 0.278 146 L C 0.859 177.633 176.870 -0.160 0.000 1.005 146 L CA -0.062 54.677 54.840 -0.169 0.000 0.818 146 L CB 1.738 43.639 42.059 -0.263 0.000 1.259 146 L HN 0.958 nan 8.230 nan 0.000 0.418 147 G N 0.772 109.512 108.800 -0.101 0.000 2.293 147 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.282 147 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.282 147 G C -1.257 173.637 174.900 -0.011 0.000 1.299 147 G CA -0.871 44.195 45.100 -0.057 0.000 1.018 147 G HN 0.714 nan 8.290 nan 0.000 0.478 148 H N 1.784 120.828 119.070 -0.043 0.000 3.034 148 H HA 0.347 4.903 4.556 -0.000 0.000 0.324 148 H C -1.085 174.229 175.328 -0.022 0.000 1.015 148 H CA 0.247 56.279 56.048 -0.027 0.000 1.429 148 H CB 1.280 31.034 29.762 -0.013 0.000 1.429 148 H HN 0.145 nan 8.280 nan 0.000 0.585 149 P HA -0.194 nan 4.420 nan 0.000 0.216 149 P C 1.307 178.635 177.300 0.046 0.000 1.150 149 P CA 1.177 64.224 63.100 -0.088 0.000 0.837 149 P CB 0.305 31.900 31.700 -0.175 0.000 0.786 150 R N -0.898 119.756 120.500 0.257 0.000 2.193 150 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 150 R C 2.069 178.422 176.300 0.089 0.000 1.110 150 R CA 0.980 57.191 56.100 0.185 0.000 0.988 150 R CB -1.064 29.380 30.300 0.239 0.000 0.871 150 R HN 0.346 nan 8.270 nan 0.000 0.458 151 L N -0.694 120.622 121.223 0.156 0.000 2.269 151 L HA -0.010 4.330 4.340 -0.000 0.000 0.200 151 L C 2.411 179.347 176.870 0.111 0.000 1.069 151 L CA 1.199 56.154 54.840 0.192 0.000 0.804 151 L CB -0.747 41.464 42.059 0.252 0.000 0.987 151 L HN 0.156 nan 8.230 nan 0.000 0.468 152 T N -1.657 112.939 114.554 0.069 0.000 2.833 152 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 152 T C 1.555 176.231 174.700 -0.039 0.000 1.054 152 T CA 1.368 63.481 62.100 0.023 0.000 1.135 152 T CB -0.487 68.377 68.868 -0.006 0.000 0.869 152 T HN 0.551 nan 8.240 nan 0.000 0.466 153 E N 1.878 122.034 120.200 -0.073 0.000 2.118 153 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 153 E C 2.191 178.690 176.600 -0.168 0.000 0.992 153 E CA 1.714 58.053 56.400 -0.102 0.000 0.804 153 E CB -0.632 29.014 29.700 -0.091 0.000 0.741 153 E HN 0.644 nan 8.360 nan 0.000 0.458 154 V N -3.336 116.381 119.914 -0.329 0.000 3.621 154 V HA 0.193 4.313 4.120 -0.000 0.000 0.263 154 V C 1.181 176.970 176.094 -0.507 0.000 1.272 154 V CA -0.005 61.991 62.300 -0.506 0.000 1.080 154 V CB -0.373 30.958 31.823 -0.819 0.000 0.816 154 V HN 0.099 nan 8.190 nan 0.000 0.451 155 F N 0.554 120.501 119.950 -0.006 0.000 2.706 155 F HA 0.486 5.013 4.527 -0.000 0.000 0.308 155 F C 1.293 177.081 175.800 -0.020 0.000 1.095 155 F CA -1.282 56.712 58.000 -0.010 0.000 1.244 155 F CB -0.117 38.880 39.000 -0.005 0.000 1.063 155 F HN -0.011 nan 8.300 nan 0.000 0.582 156 R N 1.404 121.966 120.500 0.104 0.000 2.502 156 R HA 0.309 4.649 4.340 -0.000 0.000 0.292 156 R C 0.458 176.787 176.300 0.050 0.000 0.998 156 R CA 0.924 57.056 56.100 0.053 0.000 1.056 156 R CB 0.352 30.660 30.300 0.012 0.000 0.939 156 R HN 0.230 nan 8.270 nan 0.000 0.411 157 A N 3.943 126.788 122.820 0.042 0.000 2.736 157 A HA 0.187 4.507 4.320 -0.000 0.000 0.222 157 A C -0.894 176.705 177.584 0.024 0.000 1.267 157 A CA -0.194 51.862 52.037 0.033 0.000 1.026 157 A CB 0.780 19.805 19.000 0.041 0.000 1.281 157 A HN 0.465 nan 8.150 nan 0.000 0.577 158 V N 0.189 120.119 119.914 0.025 0.000 3.012 158 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 158 V C -1.925 174.189 176.094 0.034 0.000 1.166 158 V CA -0.679 61.640 62.300 0.032 0.000 0.974 158 V CB 2.025 33.873 31.823 0.043 0.000 1.040 158 V HN 0.306 nan 8.190 nan 0.000 0.428 159 D N 5.528 125.948 120.400 0.035 0.000 2.264 159 D HA 0.371 5.011 4.640 -0.000 0.000 0.250 159 D C -1.834 174.497 176.300 0.052 0.000 1.113 159 D CA -1.692 52.330 54.000 0.035 0.000 0.871 159 D CB 2.446 43.259 40.800 0.023 0.000 1.167 159 D HN 0.314 nan 8.370 nan 0.000 0.447 160 P HA -0.161 nan 4.420 nan 0.000 0.217 160 P C 0.726 178.064 177.300 0.063 0.000 1.148 160 P CA 1.477 64.626 63.100 0.081 0.000 0.834 160 P CB 0.252 32.011 31.700 0.098 0.000 0.783 161 K N -1.134 119.301 120.400 0.057 0.000 2.432 161 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 161 K C 0.412 177.047 176.600 0.058 0.000 1.038 161 K CA 0.749 57.077 56.287 0.070 0.000 0.986 161 K CB -0.151 32.363 32.500 0.023 0.000 0.782 161 K HN 0.201 nan 8.250 nan 0.000 0.485 162 D N 0.745 121.177 120.400 0.054 0.000 2.463 162 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 162 D C -0.525 175.844 176.300 0.116 0.000 1.174 162 D CA 0.155 54.187 54.000 0.053 0.000 0.829 162 D CB 0.719 41.539 40.800 0.034 0.000 0.993 162 D HN -0.158 nan 8.370 nan 0.000 0.497 163 V N 0.825 120.822 119.914 0.137 0.000 2.555 163 V HA 0.460 4.580 4.120 -0.000 0.000 0.302 163 V C -0.008 176.171 176.094 0.142 0.000 1.038 163 V CA -0.771 61.608 62.300 0.132 0.000 0.887 163 V CB 2.738 34.600 31.823 0.064 0.000 0.991 163 V HN -0.224 nan 8.190 nan 0.000 0.434 164 V N 5.683 125.698 119.914 0.168 0.000 2.623 164 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 164 V C -0.549 175.660 176.094 0.190 0.000 1.054 164 V CA -0.499 61.895 62.300 0.156 0.000 0.882 164 V CB 1.958 33.917 31.823 0.227 0.000 1.002 164 V HN 0.645 nan 8.190 nan 0.000 0.424 165 L N 4.802 126.108 121.223 0.139 0.000 2.309 165 L HA 0.750 5.090 4.340 -0.000 0.000 0.282 165 L C -0.810 176.199 176.870 0.231 0.000 1.036 165 L CA -0.660 54.293 54.840 0.188 0.000 0.806 165 L CB 1.945 44.050 42.059 0.076 0.000 1.220 165 L HN 0.398 nan 8.230 nan 0.000 0.429 166 V N 1.724 121.775 119.914 0.227 0.000 2.577 166 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 166 V C 0.570 176.742 176.094 0.131 0.000 1.042 166 V CA 0.062 62.473 62.300 0.184 0.000 0.872 166 V CB 1.388 33.280 31.823 0.114 0.000 0.998 166 V HN 0.971 nan 8.190 nan 0.000 0.423 167 G N 3.683 112.550 108.800 0.110 0.000 2.175 167 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 167 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 167 G C 0.123 175.058 174.900 0.058 0.000 0.982 167 G CA -0.053 45.088 45.100 0.069 0.000 0.641 167 G HN 0.816 nan 8.290 nan 0.000 0.527 168 V N 1.597 121.558 119.914 0.078 0.000 2.694 168 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 168 V C 1.532 177.636 176.094 0.016 0.000 1.054 168 V CA 1.465 63.793 62.300 0.047 0.000 1.161 168 V CB 1.088 32.946 31.823 0.059 0.000 0.916 168 V HN 0.712 nan 8.190 nan 0.000 0.490 169 R N 1.772 122.254 120.500 -0.031 0.000 2.496 169 R HA 0.322 4.662 4.340 -0.000 0.000 0.369 169 R C 0.041 176.320 176.300 -0.035 0.000 0.896 169 R CA -0.091 55.995 56.100 -0.023 0.000 1.147 169 R CB 0.652 30.937 30.300 -0.026 0.000 1.697 169 R HN 0.527 nan 8.270 nan 0.000 0.518 170 S N 1.174 116.843 115.700 -0.050 0.000 2.720 170 S HA 0.596 5.066 4.470 -0.000 0.000 0.278 170 S C -1.378 173.277 174.600 0.091 0.000 1.172 170 S CA -0.581 57.626 58.200 0.011 0.000 1.019 170 S CB 0.954 64.148 63.200 -0.010 0.000 1.049 170 S HN 0.272 nan 8.310 nan 0.000 0.483 171 L N 3.359 124.632 121.223 0.084 0.000 2.409 171 L HA 0.615 4.955 4.340 -0.000 0.000 0.262 171 L C -0.752 176.164 176.870 0.078 0.000 0.992 171 L CA -1.033 53.861 54.840 0.090 0.000 0.817 171 L CB 2.129 44.218 42.059 0.049 0.000 1.350 171 L HN 0.526 nan 8.230 nan 0.000 0.411 172 D N 1.887 122.335 120.400 0.081 0.000 2.283 172 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 172 D C -1.717 174.610 176.300 0.046 0.000 1.072 172 D CA -1.403 52.634 54.000 0.062 0.000 0.929 172 D CB 1.755 42.592 40.800 0.061 0.000 1.182 172 D HN 0.207 nan 8.370 nan 0.000 0.433 173 P HA -0.125 nan 4.420 nan 0.000 0.215 173 P C 1.418 178.734 177.300 0.027 0.000 1.157 173 P CA 1.402 64.516 63.100 0.024 0.000 0.874 173 P CB 0.186 31.898 31.700 0.019 0.000 0.790 174 G N -0.281 108.538 108.800 0.032 0.000 2.422 174 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 174 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 174 G C 1.514 176.449 174.900 0.058 0.000 1.146 174 G CA 0.631 45.753 45.100 0.036 0.000 0.769 174 G HN 0.279 nan 8.290 nan 0.000 0.547 175 E N 0.381 120.624 120.200 0.072 0.000 2.051 175 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 175 E C 2.575 179.220 176.600 0.075 0.000 0.991 175 E CA 1.009 57.477 56.400 0.114 0.000 0.799 175 E CB -0.075 29.691 29.700 0.110 0.000 0.748 175 E HN 0.400 nan 8.360 nan 0.000 0.449 176 K N 0.462 120.882 120.400 0.032 0.000 2.044 176 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 176 K C 2.260 178.856 176.600 -0.006 0.000 1.049 176 K CA 1.153 57.437 56.287 -0.005 0.000 0.927 176 K CB -0.179 32.316 32.500 -0.007 0.000 0.713 176 K HN 0.036 nan 8.250 nan 0.000 0.443 177 R N 0.868 121.378 120.500 0.016 0.000 2.082 177 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 177 R C 2.487 178.810 176.300 0.038 0.000 1.136 177 R CA 1.444 57.554 56.100 0.018 0.000 0.935 177 R CB -0.568 29.746 30.300 0.022 0.000 0.842 177 R HN 0.169 nan 8.270 nan 0.000 0.430 178 L N 0.741 122.019 121.223 0.091 0.000 2.012 178 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 178 L C 2.521 179.487 176.870 0.160 0.000 1.073 178 L CA 1.311 56.262 54.840 0.185 0.000 0.748 178 L CB -0.541 41.703 42.059 0.309 0.000 0.891 178 L HN 0.239 nan 8.230 nan 0.000 0.431 179 L N -0.378 120.830 121.223 -0.024 0.000 2.012 179 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 179 L C 2.739 179.496 176.870 -0.189 0.000 1.073 179 L CA 1.517 56.149 54.840 -0.346 0.000 0.748 179 L CB -0.471 41.361 42.059 -0.379 0.000 0.891 179 L HN 0.230 nan 8.230 nan 0.000 0.431 180 K N -0.208 120.132 120.400 -0.100 0.000 2.025 180 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 180 K C 2.023 178.599 176.600 -0.041 0.000 1.049 180 K CA 1.376 57.619 56.287 -0.073 0.000 0.933 180 K CB -0.157 32.312 32.500 -0.051 0.000 0.714 180 K HN 0.340 nan 8.250 nan 0.000 0.438 181 E N 0.568 120.763 120.200 -0.009 0.000 2.058 181 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 181 E C 1.944 178.556 176.600 0.018 0.000 0.997 181 E CA 1.245 57.652 56.400 0.012 0.000 0.801 181 E CB -0.096 29.624 29.700 0.033 0.000 0.746 181 E HN 0.330 nan 8.360 nan 0.000 0.450 182 A N 0.050 122.892 122.820 0.037 0.000 2.119 182 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 182 A C 1.757 179.340 177.584 -0.001 0.000 1.153 182 A CA 1.082 53.150 52.037 0.052 0.000 0.692 182 A CB -0.434 18.659 19.000 0.155 0.000 0.799 182 A HN 0.386 nan 8.150 nan 0.000 0.458 183 G N -1.205 107.568 108.800 -0.045 0.000 2.182 183 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 183 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 183 G C 0.073 174.930 174.900 -0.070 0.000 1.042 183 G CA 0.132 45.203 45.100 -0.048 0.000 0.775 183 G HN 0.782 nan 8.290 nan 0.000 0.501 184 V N 0.465 120.287 119.914 -0.154 0.000 2.555 184 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 184 V C 1.198 177.167 176.094 -0.209 0.000 1.044 184 V CA -0.346 61.840 62.300 -0.190 0.000 1.026 184 V CB 1.291 32.880 31.823 -0.390 0.000 0.981 184 V HN 0.561 nan 8.190 nan 0.000 0.480 185 R N 4.760 125.139 120.500 -0.201 0.000 2.370 185 R HA 0.357 4.697 4.340 -0.000 0.000 0.309 185 R C -1.096 175.005 176.300 -0.332 0.000 1.059 185 R CA 0.212 56.100 56.100 -0.354 0.000 0.981 185 R CB 0.338 30.297 30.300 -0.567 0.000 0.972 185 R HN 0.477 nan 8.270 nan 0.000 0.437 186 V N 6.811 126.486 119.914 -0.399 0.000 2.487 186 V HA 0.336 4.456 4.120 -0.000 0.000 0.298 186 V C -1.093 174.774 176.094 -0.378 0.000 1.028 186 V CA -0.707 61.421 62.300 -0.287 0.000 0.860 186 V CB 1.425 33.129 31.823 -0.197 0.000 0.991 186 V HN 0.640 nan 8.190 nan 0.000 0.427 187 Y N 3.065 123.351 120.300 -0.024 0.000 2.587 187 Y HA 0.446 4.996 4.550 0.000 0.000 0.328 187 Y C 1.162 177.072 175.900 0.015 0.000 0.980 187 Y CA -0.620 57.478 58.100 -0.003 0.000 1.272 187 Y CB 1.411 39.870 38.460 -0.002 0.000 1.094 187 Y HN 0.795 nan 8.280 nan 0.000 0.503 188 T N -1.264 113.367 114.554 0.127 0.000 2.732 188 T HA 0.090 4.440 4.350 -0.000 0.000 0.287 188 T C 1.473 176.245 174.700 0.121 0.000 0.993 188 T CA -0.771 61.390 62.100 0.103 0.000 0.966 188 T CB 0.700 69.614 68.868 0.076 0.000 1.047 188 T HN 0.454 nan 8.240 nan 0.000 0.527 189 M N 0.342 119.996 119.600 0.090 0.000 2.358 189 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 189 M C 2.100 178.445 176.300 0.075 0.000 1.064 189 M CA 1.374 56.715 55.300 0.068 0.000 1.093 189 M CB -1.814 30.814 32.600 0.045 0.000 1.401 189 M HN 0.838 nan 8.290 nan 0.000 0.440 190 H N 0.572 119.659 119.070 0.029 0.000 2.321 190 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 190 H C 1.386 176.738 175.328 0.040 0.000 1.087 190 H CA 2.056 58.120 56.048 0.026 0.000 1.319 190 H CB 0.287 30.059 29.762 0.017 0.000 1.379 190 H HN 0.275 nan 8.280 nan 0.000 0.501 191 E N 0.090 120.372 120.200 0.136 0.000 2.106 191 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 191 E C 2.599 179.226 176.600 0.044 0.000 0.984 191 E CA 0.893 57.365 56.400 0.120 0.000 0.806 191 E CB -0.112 29.755 29.700 0.278 0.000 0.750 191 E HN 0.234 nan 8.360 nan 0.000 0.458 192 V N 1.567 121.506 119.914 0.041 0.000 2.295 192 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 192 V C 1.575 177.646 176.094 -0.038 0.000 1.049 192 V CA 2.050 64.349 62.300 -0.003 0.000 1.024 192 V CB -0.454 31.374 31.823 0.008 0.000 0.648 192 V HN 0.246 nan 8.190 nan 0.000 0.447 193 D N -0.480 119.882 120.400 -0.063 0.000 2.117 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 193 D C 2.351 178.585 176.300 -0.110 0.000 0.987 193 D CA 1.232 55.181 54.000 -0.085 0.000 0.829 193 D CB -0.225 40.513 40.800 -0.104 0.000 0.961 193 D HN 0.302 nan 8.370 nan 0.000 0.460 194 R N -0.044 120.353 120.500 -0.172 0.000 2.066 194 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 194 R C 2.341 178.603 176.300 -0.064 0.000 1.131 194 R CA 0.748 56.760 56.100 -0.148 0.000 0.955 194 R CB -0.013 30.159 30.300 -0.213 0.000 0.851 194 R HN 0.184 nan 8.270 nan 0.000 0.432 195 L N -1.385 119.814 121.223 -0.041 0.000 2.316 195 L HA 0.282 4.622 4.340 -0.000 0.000 0.207 195 L C 0.790 177.639 176.870 -0.034 0.000 1.070 195 L CA 0.342 55.169 54.840 -0.022 0.000 0.820 195 L CB 0.124 42.184 42.059 0.002 0.000 0.992 195 L HN 0.394 nan 8.230 nan 0.000 0.466 196 G N -0.601 108.174 108.800 -0.043 0.000 2.712 196 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 196 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 196 G C 0.110 174.972 174.900 -0.063 0.000 1.181 196 G CA -0.473 44.602 45.100 -0.043 0.000 0.762 196 G HN -0.229 nan 8.290 nan 0.000 0.641 197 V N 1.820 121.700 119.914 -0.057 0.000 2.407 197 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 197 V C 3.327 179.374 176.094 -0.078 0.000 1.055 197 V CA 3.407 65.663 62.300 -0.074 0.000 1.049 197 V CB -1.184 30.608 31.823 -0.052 0.000 0.662 197 V HN 1.725 nan 8.190 nan 0.000 0.455 198 A N 0.162 122.950 122.820 -0.053 0.000 1.883 198 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 198 A C 2.416 179.966 177.584 -0.057 0.000 1.186 198 A CA 2.354 54.364 52.037 -0.044 0.000 0.624 198 A CB -0.598 18.386 19.000 -0.027 0.000 0.822 198 A HN 0.506 nan 8.150 nan 0.000 0.444 199 R N -0.385 120.079 120.500 -0.060 0.000 2.075 199 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 199 R C 1.997 178.228 176.300 -0.115 0.000 1.126 199 R CA 1.583 57.646 56.100 -0.062 0.000 0.963 199 R CB -0.380 29.896 30.300 -0.041 0.000 0.858 199 R HN 0.562 nan 8.270 nan 0.000 0.435 200 I N 0.785 121.239 120.570 -0.195 0.000 2.179 200 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 200 I C 2.578 178.503 176.117 -0.320 0.000 1.088 200 I CA 1.305 62.357 61.300 -0.414 0.000 1.357 200 I CB -0.482 37.215 38.000 -0.505 0.000 1.051 200 I HN 0.313 nan 8.210 nan 0.000 0.409 201 A N 0.582 123.292 122.820 -0.184 0.000 1.908 201 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 201 A C 2.224 179.769 177.584 -0.066 0.000 1.181 201 A CA 1.629 53.602 52.037 -0.107 0.000 0.627 201 A CB -0.481 18.479 19.000 -0.067 0.000 0.818 201 A HN 0.398 nan 8.150 nan 0.000 0.445 202 E N 0.065 120.231 120.200 -0.057 0.000 2.051 202 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 202 E C 1.896 178.496 176.600 0.000 0.000 0.991 202 E CA 1.482 57.870 56.400 -0.020 0.000 0.799 202 E CB -0.478 29.212 29.700 -0.016 0.000 0.748 202 E HN 0.783 nan 8.360 nan 0.000 0.449 203 E N 0.541 120.729 120.200 -0.020 0.000 2.153 203 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 203 E C 2.248 178.910 176.600 0.102 0.000 0.988 203 E CA 0.795 57.222 56.400 0.046 0.000 0.811 203 E CB 0.056 29.791 29.700 0.058 0.000 0.746 203 E HN 0.013 nan 8.360 nan 0.000 0.466 204 V N 1.380 121.315 119.914 0.035 0.000 2.295 204 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 204 V C 2.273 178.447 176.094 0.133 0.000 1.049 204 V CA 1.480 63.847 62.300 0.111 0.000 1.024 204 V CB -0.367 31.481 31.823 0.042 0.000 0.648 204 V HN 0.280 nan 8.190 nan 0.000 0.447 205 L N -0.351 120.919 121.223 0.078 0.000 2.083 205 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 205 L C 2.562 179.480 176.870 0.080 0.000 1.083 205 L CA 1.591 56.474 54.840 0.071 0.000 0.752 205 L CB -0.548 41.537 42.059 0.043 0.000 0.899 205 L HN 0.287 nan 8.230 nan 0.000 0.433 206 K N -0.081 120.373 120.400 0.089 0.000 2.025 206 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 206 K C 2.196 178.865 176.600 0.115 0.000 1.049 206 K CA 1.560 57.900 56.287 0.088 0.000 0.933 206 K CB -0.327 32.226 32.500 0.089 0.000 0.714 206 K HN 0.201 nan 8.250 nan 0.000 0.438 207 H N -0.402 118.706 119.070 0.064 0.000 2.422 207 H HA 0.022 4.578 4.556 -0.000 0.000 0.298 207 H C 0.494 175.857 175.328 0.057 0.000 1.098 207 H CA 1.829 57.917 56.048 0.067 0.000 1.315 207 H CB 0.125 29.945 29.762 0.096 0.000 1.382 207 H HN 0.171 nan 8.280 nan 0.000 0.523 208 L N 2.076 123.342 121.223 0.071 0.000 3.062 208 L HA 0.160 4.500 4.340 -0.000 0.000 0.255 208 L C 0.115 176.997 176.870 0.021 0.000 1.274 208 L CA -0.458 54.393 54.840 0.019 0.000 1.047 208 L CB 0.010 42.123 42.059 0.089 0.000 1.402 208 L HN 0.335 nan 8.230 nan 0.000 0.550 209 Q N 0.194 120.001 119.800 0.012 0.000 2.349 209 Q HA 0.193 4.533 4.340 -0.000 0.000 0.287 209 Q C 1.026 177.033 176.000 0.011 0.000 1.044 209 Q CA 0.634 56.447 55.803 0.018 0.000 0.918 209 Q CB 0.500 29.247 28.738 0.016 0.000 1.242 209 Q HN 0.350 nan 8.270 nan 0.000 0.405 210 G N 2.036 110.847 108.800 0.019 0.000 2.189 210 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 210 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 210 G C -0.117 174.795 174.900 0.020 0.000 0.975 210 G CA 0.442 45.552 45.100 0.017 0.000 0.644 210 G HN 0.531 nan 8.290 nan 0.000 0.537 211 L N 1.494 122.733 121.223 0.026 0.000 2.334 211 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 211 L C -1.775 175.122 176.870 0.045 0.000 1.013 211 L CA -2.520 52.339 54.840 0.032 0.000 0.816 211 L CB 1.957 44.035 42.059 0.031 0.000 1.278 211 L HN -0.103 nan 8.230 nan 0.000 0.431 212 P HA 0.236 nan 4.420 nan 0.000 0.275 212 P C -1.264 176.078 177.300 0.070 0.000 1.228 212 P CA -0.190 62.943 63.100 0.054 0.000 0.786 212 P CB 1.068 32.795 31.700 0.044 0.000 0.927 213 L N 2.576 123.846 121.223 0.079 0.000 2.346 213 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 213 L C 0.618 177.552 176.870 0.107 0.000 1.006 213 L CA -0.788 54.112 54.840 0.100 0.000 0.817 213 L CB 1.545 43.660 42.059 0.093 0.000 1.272 213 L HN 0.515 nan 8.230 nan 0.000 0.421 214 H N 3.347 122.444 119.070 0.046 0.000 2.504 214 H HA 0.461 5.017 4.556 -0.000 0.000 0.322 214 H C -1.550 173.816 175.328 0.063 0.000 1.055 214 H CA -0.493 55.569 56.048 0.025 0.000 1.231 214 H CB 1.860 31.640 29.762 0.029 0.000 1.417 214 H HN 0.288 nan 8.280 nan 0.000 0.472 215 V N 4.629 124.328 119.914 -0.358 0.000 2.394 215 V HA 0.153 4.273 4.120 -0.000 0.000 0.282 215 V C 0.369 176.274 176.094 -0.315 0.000 1.031 215 V CA -0.530 61.661 62.300 -0.182 0.000 0.881 215 V CB 1.375 33.139 31.823 -0.098 0.000 0.982 215 V HN 0.767 nan 8.190 nan 0.000 0.451 216 S N 5.293 120.923 115.700 -0.115 0.000 2.498 216 S HA 0.601 5.071 4.470 -0.000 0.000 0.324 216 S C -0.915 173.513 174.600 -0.286 0.000 1.071 216 S CA -0.492 57.589 58.200 -0.198 0.000 1.113 216 S CB 0.618 63.650 63.200 -0.279 0.000 0.976 216 S HN 0.574 nan 8.310 nan 0.000 0.462 217 L N 5.584 126.642 121.223 -0.274 0.000 2.276 217 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 217 L C -0.558 176.122 176.870 -0.317 0.000 1.024 217 L CA -0.182 54.512 54.840 -0.243 0.000 0.826 217 L CB 1.267 43.221 42.059 -0.176 0.000 1.211 217 L HN 0.537 nan 8.230 nan 0.000 0.422 218 D N 3.768 123.986 120.400 -0.303 0.000 2.249 218 D HA 0.296 4.936 4.640 -0.000 0.000 0.246 218 D C 0.866 177.080 176.300 -0.142 0.000 1.114 218 D CA 0.266 54.091 54.000 -0.291 0.000 0.854 218 D CB 2.286 42.984 40.800 -0.169 0.000 1.132 218 D HN 0.729 nan 8.370 nan 0.000 0.461 219 A N 3.974 126.717 122.820 -0.128 0.000 2.024 219 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 219 A C 1.501 179.065 177.584 -0.033 0.000 1.164 219 A CA 1.813 53.805 52.037 -0.075 0.000 0.643 219 A CB -0.344 18.617 19.000 -0.065 0.000 0.806 219 A HN 0.711 nan 8.150 nan 0.000 0.451 220 D N -0.452 119.945 120.400 -0.006 0.000 2.392 220 D HA -0.059 4.581 4.640 -0.000 0.000 0.228 220 D C 1.336 177.646 176.300 0.016 0.000 1.003 220 D CA 0.900 54.919 54.000 0.031 0.000 0.917 220 D CB -0.679 40.184 40.800 0.105 0.000 0.890 220 D HN 0.189 nan 8.370 nan 0.000 0.532 221 V N -0.018 119.896 119.914 0.001 0.000 2.626 221 V HA 0.005 4.125 4.120 -0.000 0.000 0.252 221 V C 1.093 177.182 176.094 -0.008 0.000 1.067 221 V CA 0.555 62.853 62.300 -0.002 0.000 1.081 221 V CB -0.300 31.520 31.823 -0.005 0.000 0.686 221 V HN 0.193 nan 8.190 nan 0.000 0.468 222 L N 1.101 122.317 121.223 -0.011 0.000 2.439 222 L HA 0.217 4.557 4.340 -0.000 0.000 0.269 222 L C 0.327 177.204 176.870 0.011 0.000 1.179 222 L CA -0.080 54.760 54.840 -0.000 0.000 0.828 222 L CB 0.162 42.223 42.059 0.003 0.000 1.106 222 L HN 0.191 nan 8.230 nan 0.000 0.467 223 D N 2.726 123.138 120.400 0.020 0.000 2.488 223 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 223 D C -1.637 174.676 176.300 0.021 0.000 1.138 223 D CA -0.791 53.221 54.000 0.020 0.000 0.873 223 D CB 1.085 41.900 40.800 0.025 0.000 1.183 223 D HN 0.231 nan 8.370 nan 0.000 0.458 224 P HA -0.150 nan 4.420 nan 0.000 0.218 224 P C 1.192 178.503 177.300 0.018 0.000 1.148 224 P CA 1.012 64.124 63.100 0.019 0.000 0.822 224 P CB 0.110 31.822 31.700 0.020 0.000 0.784 225 T N -1.780 112.784 114.554 0.017 0.000 2.962 225 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 225 T C 1.434 176.143 174.700 0.016 0.000 1.088 225 T CA 0.816 62.925 62.100 0.014 0.000 1.127 225 T CB -0.449 68.427 68.868 0.013 0.000 0.883 225 T HN -0.096 nan 8.240 nan 0.000 0.493 226 L N -0.062 121.176 121.223 0.025 0.000 2.425 226 L HA 0.591 4.931 4.340 -0.000 0.000 0.215 226 L C 0.932 177.824 176.870 0.036 0.000 1.065 226 L CA 0.579 55.441 54.840 0.037 0.000 0.842 226 L CB 0.123 42.221 42.059 0.065 0.000 1.033 226 L HN 0.161 nan 8.230 nan 0.000 0.474 227 A N -0.085 122.752 122.820 0.028 0.000 2.893 227 A HA 0.539 4.859 4.320 -0.000 0.000 0.333 227 A C -2.051 175.542 177.584 0.014 0.000 1.152 227 A CA -0.776 51.273 52.037 0.020 0.000 0.782 227 A CB 0.060 19.070 19.000 0.015 0.000 1.108 227 A HN 0.117 nan 8.150 nan 0.000 0.469 228 P HA -0.050 nan 4.420 nan 0.000 0.222 228 P C 1.104 178.408 177.300 0.007 0.000 1.153 228 P CA 1.110 64.216 63.100 0.010 0.000 0.798 228 P CB 0.112 31.816 31.700 0.007 0.000 0.796 229 G N 1.453 110.254 108.800 0.003 0.000 3.090 229 G HA2 0.338 4.298 3.960 -0.000 0.000 0.259 229 G HA3 0.338 4.298 3.960 -0.000 0.000 0.259 229 G C 0.156 175.051 174.900 -0.008 0.000 0.797 229 G CA -0.056 45.042 45.100 -0.003 0.000 2.032 229 G HN 0.301 nan 8.290 nan 0.000 0.614 230 V N -2.062 117.851 119.914 -0.002 0.000 2.971 230 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 230 V C 1.040 177.135 176.094 0.001 0.000 1.130 230 V CA -0.169 62.129 62.300 -0.004 0.000 0.964 230 V CB 1.418 33.249 31.823 0.012 0.000 1.029 230 V HN 0.240 nan 8.190 nan 0.000 0.427 231 G N 2.118 110.909 108.800 -0.016 0.000 2.418 231 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 231 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 231 G C 0.650 175.559 174.900 0.015 0.000 1.158 231 G CA 1.285 46.374 45.100 -0.018 0.000 0.771 231 G HN 0.924 nan 8.290 nan 0.000 0.545 232 T N 2.977 117.558 114.554 0.046 0.000 3.331 232 T HA 0.407 4.757 4.350 -0.000 0.000 0.381 232 T C -2.692 172.110 174.700 0.170 0.000 1.656 232 T CA -0.985 61.180 62.100 0.108 0.000 1.453 232 T CB 1.984 70.907 68.868 0.093 0.000 1.066 232 T HN 0.105 nan 8.240 nan 0.000 0.655 233 P HA 0.331 nan 4.420 nan 0.000 0.271 233 P C -0.817 176.528 177.300 0.074 0.000 1.216 233 P CA -0.286 62.861 63.100 0.077 0.000 0.776 233 P CB 1.172 32.900 31.700 0.047 0.000 0.881 234 V N 4.911 124.850 119.914 0.042 0.000 2.482 234 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 234 V C -2.005 174.093 176.094 0.007 0.000 1.026 234 V CA -2.029 60.281 62.300 0.017 0.000 0.856 234 V CB 1.814 33.614 31.823 -0.040 0.000 1.001 234 V HN 0.561 nan 8.190 nan 0.000 0.424 235 P HA 0.187 nan 4.420 nan 0.000 0.270 235 P C 0.701 178.006 177.300 0.009 0.000 1.223 235 P CA 1.011 64.119 63.100 0.013 0.000 0.785 235 P CB 0.847 32.557 31.700 0.017 0.000 0.923 236 G N 0.129 108.936 108.800 0.012 0.000 2.212 236 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.255 236 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.255 236 G C 0.422 175.328 174.900 0.010 0.000 1.062 236 G CA -0.193 44.914 45.100 0.012 0.000 0.815 236 G HN 0.883 nan 8.290 nan 0.000 0.497 237 G N -1.241 107.564 108.800 0.009 0.000 2.531 237 G HA2 0.702 4.662 3.960 -0.000 0.000 0.281 237 G HA3 0.702 4.662 3.960 -0.000 0.000 0.281 237 G C 0.530 175.437 174.900 0.011 0.000 1.382 237 G CA -1.122 43.981 45.100 0.006 0.000 1.045 237 G HN 0.664 nan 8.290 nan 0.000 0.533 238 L N 0.621 121.848 121.223 0.007 0.000 2.461 238 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 238 L C 1.478 178.363 176.870 0.025 0.000 1.197 238 L CA -0.500 54.345 54.840 0.007 0.000 0.836 238 L CB 0.688 42.740 42.059 -0.010 0.000 1.105 238 L HN 0.705 nan 8.230 nan 0.000 0.477 239 T N -1.693 112.884 114.554 0.038 0.000 2.816 239 T HA 0.055 4.405 4.350 -0.000 0.000 0.282 239 T C 0.875 175.645 174.700 0.117 0.000 0.993 239 T CA -0.302 61.846 62.100 0.080 0.000 0.994 239 T CB 0.655 69.573 68.868 0.082 0.000 1.025 239 T HN 0.531 nan 8.240 nan 0.000 0.529 240 Y N 1.392 121.716 120.300 0.039 0.000 2.128 240 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 240 Y C 2.795 178.787 175.900 0.153 0.000 1.154 240 Y CA 1.636 59.790 58.100 0.089 0.000 1.149 240 Y CB -0.212 38.306 38.460 0.096 0.000 0.976 240 Y HN 0.609 nan 8.280 nan 0.000 0.505 241 R N 0.165 120.810 120.500 0.242 0.000 2.081 241 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 241 R C 2.240 178.566 176.300 0.042 0.000 1.131 241 R CA 1.820 57.997 56.100 0.129 0.000 0.960 241 R CB -0.309 30.077 30.300 0.143 0.000 0.856 241 R HN 0.500 nan 8.270 nan 0.000 0.436 242 E N 0.405 120.621 120.200 0.028 0.000 2.077 242 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 242 E C 2.071 178.642 176.600 -0.049 0.000 0.989 242 E CA 1.191 57.586 56.400 -0.007 0.000 0.800 242 E CB -0.123 29.574 29.700 -0.006 0.000 0.746 242 E HN 0.371 nan 8.360 nan 0.000 0.452 243 A N 1.365 124.130 122.820 -0.092 0.000 1.902 243 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 243 A C 1.919 179.353 177.584 -0.249 0.000 1.181 243 A CA 1.448 53.377 52.037 -0.180 0.000 0.623 243 A CB -0.697 18.158 19.000 -0.242 0.000 0.818 243 A HN 0.279 nan 8.150 nan 0.000 0.443 244 H N -1.241 117.701 119.070 -0.214 0.000 2.357 244 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 244 H C 2.113 177.370 175.328 -0.119 0.000 1.082 244 H CA 1.805 57.728 56.048 -0.208 0.000 1.342 244 H CB -0.314 29.266 29.762 -0.304 0.000 1.389 244 H HN 0.432 nan 8.280 nan 0.000 0.511 245 L N 0.877 122.110 121.223 0.016 0.000 2.046 245 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 245 L C 2.407 179.264 176.870 -0.022 0.000 1.077 245 L CA 1.141 55.983 54.840 0.002 0.000 0.747 245 L CB -0.785 41.272 42.059 -0.002 0.000 0.896 245 L HN 0.112 nan 8.230 nan 0.000 0.432 246 L N -0.937 120.259 121.223 -0.045 0.000 2.012 246 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 246 L C 2.325 179.168 176.870 -0.046 0.000 1.073 246 L CA 1.939 56.748 54.840 -0.051 0.000 0.748 246 L CB -0.545 41.475 42.059 -0.064 0.000 0.891 246 L HN 0.269 nan 8.230 nan 0.000 0.431 247 M N -0.754 118.808 119.600 -0.064 0.000 2.117 247 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 247 M C 2.168 178.454 176.300 -0.023 0.000 1.065 247 M CA 1.552 56.818 55.300 -0.056 0.000 1.114 247 M CB -1.199 31.343 32.600 -0.095 0.000 1.361 247 M HN 0.378 nan 8.290 nan 0.000 0.408 248 E N 0.355 120.550 120.200 -0.007 0.000 2.077 248 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 248 E C 2.095 178.696 176.600 0.002 0.000 0.989 248 E CA 1.069 57.473 56.400 0.006 0.000 0.800 248 E CB -0.127 29.583 29.700 0.017 0.000 0.746 248 E HN 0.463 nan 8.360 nan 0.000 0.452 249 I N 0.976 121.543 120.570 -0.005 0.000 2.315 249 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 249 I C 2.295 178.413 176.117 0.001 0.000 1.117 249 I CA 0.873 62.170 61.300 -0.004 0.000 1.404 249 I CB -0.180 37.812 38.000 -0.013 0.000 1.071 249 I HN 0.120 nan 8.210 nan 0.000 0.419 250 L N 0.557 121.780 121.223 0.001 0.000 2.083 250 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 250 L C 2.875 179.759 176.870 0.022 0.000 1.083 250 L CA 1.242 56.090 54.840 0.014 0.000 0.752 250 L CB -0.703 41.363 42.059 0.012 0.000 0.899 250 L HN 0.232 nan 8.230 nan 0.000 0.433 251 A N 0.004 122.833 122.820 0.014 0.000 1.902 251 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 251 A C 2.134 179.730 177.584 0.021 0.000 1.181 251 A CA 1.561 53.608 52.037 0.017 0.000 0.623 251 A CB -0.445 18.559 19.000 0.006 0.000 0.818 251 A HN 0.441 nan 8.150 nan 0.000 0.443 252 E N 0.348 120.556 120.200 0.014 0.000 2.171 252 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 252 E C 2.263 178.873 176.600 0.016 0.000 0.997 252 E CA 1.445 57.851 56.400 0.010 0.000 0.810 252 E CB -0.243 29.459 29.700 0.004 0.000 0.738 252 E HN 0.822 nan 8.360 nan 0.000 0.467 253 S N -0.295 115.419 115.700 0.022 0.000 2.419 253 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 253 S C 1.855 176.477 174.600 0.035 0.000 1.016 253 S CA 0.917 59.134 58.200 0.028 0.000 0.974 253 S CB -0.320 62.900 63.200 0.035 0.000 0.786 253 S HN 0.421 nan 8.310 nan 0.000 0.492 254 G N 1.440 110.265 108.800 0.042 0.000 2.155 254 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 254 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 254 G C 0.832 175.773 174.900 0.069 0.000 0.983 254 G CA 0.539 45.670 45.100 0.053 0.000 0.676 254 G HN 0.589 nan 8.290 nan 0.000 0.528 255 R N -0.783 119.760 120.500 0.070 0.000 2.362 255 R HA 0.279 4.619 4.340 -0.000 0.000 0.227 255 R C 0.838 177.197 176.300 0.099 0.000 0.905 255 R CA 0.076 56.222 56.100 0.077 0.000 1.067 255 R CB 0.796 31.132 30.300 0.061 0.000 1.078 255 R HN 0.320 nan 8.270 nan 0.000 0.516 256 V N 2.814 122.804 119.914 0.127 0.000 2.521 256 V HA -0.067 4.053 4.120 -0.000 0.000 0.286 256 V C 1.167 177.421 176.094 0.266 0.000 1.034 256 V CA 0.537 62.941 62.300 0.173 0.000 1.045 256 V CB 1.247 33.185 31.823 0.191 0.000 0.974 256 V HN 0.399 nan 8.190 nan 0.000 0.480 257 Q N 3.349 123.204 119.800 0.092 0.000 2.245 257 Q HA 0.315 4.655 4.340 -0.000 0.000 0.236 257 Q C 0.299 175.817 176.000 -0.803 0.000 0.842 257 Q CA 0.176 55.912 55.803 -0.112 0.000 0.945 257 Q CB 0.988 29.694 28.738 -0.054 0.000 1.122 257 Q HN 0.728 nan 8.270 nan 0.000 0.506 258 S N -0.205 115.031 115.700 -0.773 0.000 2.588 258 S HA 0.723 5.193 4.470 -0.000 0.000 0.269 258 S C -1.624 172.629 174.600 -0.580 0.000 1.157 258 S CA -0.951 56.687 58.200 -0.937 0.000 0.824 258 S CB 1.896 64.920 63.200 -0.293 0.000 1.126 258 S HN 0.296 nan 8.310 nan 0.000 0.464 259 L N 0.657 121.642 121.223 -0.397 0.000 2.505 259 L HA 0.763 5.103 4.340 -0.000 0.000 0.259 259 L C -2.253 174.514 176.870 -0.173 0.000 0.952 259 L CA -0.193 54.492 54.840 -0.257 0.000 0.840 259 L CB 2.154 44.251 42.059 0.062 0.000 1.358 259 L HN 0.831 nan 8.230 nan 0.000 0.409 260 D N 4.971 125.255 120.400 -0.194 0.000 2.362 260 D HA 0.543 5.183 4.640 -0.000 0.000 0.247 260 D C -0.876 175.328 176.300 -0.160 0.000 1.050 260 D CA 0.103 54.036 54.000 -0.112 0.000 0.839 260 D CB 2.589 43.348 40.800 -0.069 0.000 1.283 260 D HN 0.496 nan 8.370 nan 0.000 0.477 261 L N 2.123 123.261 121.223 -0.141 0.000 2.366 261 L HA 0.385 4.725 4.340 -0.000 0.000 0.266 261 L C -0.037 176.728 176.870 -0.175 0.000 1.010 261 L CA -0.871 53.878 54.840 -0.152 0.000 0.879 261 L CB 1.262 43.260 42.059 -0.102 0.000 1.228 261 L HN 0.166 nan 8.230 nan 0.000 0.439 262 V N -1.046 118.710 119.914 -0.264 0.000 3.113 262 V HA 0.633 4.753 4.120 -0.000 0.000 0.316 262 V C 0.383 176.331 176.094 -0.243 0.000 1.125 262 V CA -0.592 61.538 62.300 -0.283 0.000 1.026 262 V CB 1.917 33.456 31.823 -0.474 0.000 1.080 262 V HN 0.730 nan 8.190 nan 0.000 0.444 263 E N -1.078 119.008 120.200 -0.191 0.000 3.070 263 E HA -0.157 4.193 4.350 -0.000 0.000 0.285 263 E C -0.023 176.520 176.600 -0.095 0.000 0.972 263 E CA 0.904 57.221 56.400 -0.139 0.000 0.915 263 E CB -1.657 27.960 29.700 -0.139 0.000 1.466 263 E HN 0.724 nan 8.360 nan 0.000 0.432 264 V N 1.893 121.757 119.914 -0.085 0.000 2.508 264 V HA 0.156 4.276 4.120 -0.000 0.000 0.281 264 V C 0.789 176.857 176.094 -0.043 0.000 1.041 264 V CA -0.054 62.213 62.300 -0.055 0.000 1.016 264 V CB 1.236 33.032 31.823 -0.045 0.000 0.984 264 V HN 0.139 nan 8.190 nan 0.000 0.478 265 N N 7.500 126.181 118.700 -0.032 0.000 2.623 265 N HA 0.341 5.081 4.740 -0.000 0.000 0.256 265 N C -1.555 173.946 175.510 -0.015 0.000 1.045 265 N CA -2.019 51.016 53.050 -0.026 0.000 0.863 265 N CB 2.306 40.775 38.487 -0.029 0.000 1.182 265 N HN 0.254 nan 8.380 nan 0.000 0.523 266 P HA -0.105 nan 4.420 nan 0.000 0.219 266 P C 1.421 178.715 177.300 -0.010 0.000 1.146 266 P CA 0.498 63.594 63.100 -0.007 0.000 0.808 266 P CB 0.678 32.377 31.700 -0.000 0.000 0.779 267 I N -0.799 119.765 120.570 -0.010 0.000 2.614 267 I HA -0.121 4.049 4.170 -0.000 0.000 0.258 267 I C 2.192 178.305 176.117 -0.008 0.000 1.189 267 I CA 1.299 62.593 61.300 -0.010 0.000 1.462 267 I CB -0.782 37.212 38.000 -0.009 0.000 1.092 267 I HN -0.095 nan 8.210 nan 0.000 0.442 268 L N -1.343 119.876 121.223 -0.007 0.000 2.766 268 L HA 0.202 4.542 4.340 -0.000 0.000 0.242 268 L C 0.553 177.421 176.870 -0.003 0.000 1.136 268 L CA -0.223 54.614 54.840 -0.004 0.000 0.933 268 L CB 0.050 42.107 42.059 -0.002 0.000 1.241 268 L HN 0.025 nan 8.230 nan 0.000 0.522 269 D N 1.170 121.566 120.400 -0.006 0.000 2.411 269 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 269 D C -0.301 175.995 176.300 -0.006 0.000 1.201 269 D CA -0.004 53.993 54.000 -0.004 0.000 0.996 269 D CB 0.889 41.687 40.800 -0.005 0.000 1.101 269 D HN 0.047 nan 8.370 nan 0.000 0.504 270 E N 1.104 121.301 120.200 -0.005 0.000 2.220 270 E HA 0.311 4.661 4.350 -0.000 0.000 0.256 270 E C -0.329 176.266 176.600 -0.009 0.000 0.881 270 E CA -0.713 55.682 56.400 -0.008 0.000 0.766 270 E CB 1.557 31.253 29.700 -0.006 0.000 1.187 270 E HN 0.291 nan 8.360 nan 0.000 0.419 271 R N 2.202 122.694 120.500 -0.015 0.000 3.627 271 R HA -0.256 4.084 4.340 -0.000 0.000 0.281 271 R C -0.004 176.289 176.300 -0.011 0.000 1.140 271 R CA 0.752 56.842 56.100 -0.017 0.000 0.761 271 R CB -2.351 27.940 30.300 -0.015 0.000 1.181 271 R HN 0.939 nan 8.270 nan 0.000 0.472 272 N N -0.116 118.579 118.700 -0.009 0.000 2.708 272 N HA -0.249 4.491 4.740 -0.000 0.000 0.251 272 N C 1.265 176.783 175.510 0.013 0.000 1.123 272 N CA 1.814 54.865 53.050 0.003 0.000 0.739 272 N CB -0.387 38.103 38.487 0.005 0.000 1.113 272 N HN 0.777 nan 8.380 nan 0.000 0.561 273 R N -2.368 118.138 120.500 0.010 0.000 2.148 273 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 273 R C 1.388 177.706 176.300 0.029 0.000 1.103 273 R CA 1.717 57.829 56.100 0.020 0.000 0.983 273 R CB -0.641 29.667 30.300 0.012 0.000 0.874 273 R HN 0.183 nan 8.270 nan 0.000 0.451 274 T N 1.152 115.718 114.554 0.019 0.000 2.812 274 T HA 0.018 4.368 4.350 -0.000 0.000 0.264 274 T C 2.070 176.777 174.700 0.010 0.000 1.042 274 T CA 1.344 63.453 62.100 0.015 0.000 1.140 274 T CB -0.146 68.723 68.868 0.003 0.000 0.870 274 T HN 0.494 nan 8.240 nan 0.000 0.445 275 A N 1.743 124.569 122.820 0.011 0.000 1.898 275 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 275 A C 2.175 179.772 177.584 0.021 0.000 1.181 275 A CA 1.454 53.498 52.037 0.011 0.000 0.620 275 A CB -0.496 18.518 19.000 0.023 0.000 0.819 275 A HN 0.556 nan 8.150 nan 0.000 0.442 276 E N -0.690 119.532 120.200 0.037 0.000 2.110 276 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 276 E C 2.067 178.711 176.600 0.073 0.000 0.988 276 E CA 1.188 57.619 56.400 0.053 0.000 0.804 276 E CB -0.251 29.482 29.700 0.055 0.000 0.745 276 E HN 0.494 nan 8.360 nan 0.000 0.458 277 M N 0.206 119.852 119.600 0.077 0.000 2.065 277 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 277 M C 2.381 178.690 176.300 0.015 0.000 1.069 277 M CA 1.252 56.611 55.300 0.099 0.000 1.110 277 M CB -0.708 31.942 32.600 0.084 0.000 1.328 277 M HN 0.162 nan 8.290 nan 0.000 0.405 278 L N -0.406 120.806 121.223 -0.019 0.000 2.083 278 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 278 L C 2.475 179.314 176.870 -0.051 0.000 1.083 278 L CA 1.105 55.908 54.840 -0.061 0.000 0.752 278 L CB -0.944 41.075 42.059 -0.065 0.000 0.899 278 L HN 0.048 nan 8.230 nan 0.000 0.433 279 V N -0.549 119.356 119.914 -0.015 0.000 2.343 279 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 279 V C 2.516 178.614 176.094 0.007 0.000 1.051 279 V CA 1.862 64.156 62.300 -0.008 0.000 1.036 279 V CB -1.279 30.551 31.823 0.011 0.000 0.654 279 V HN 0.576 nan 8.190 nan 0.000 0.451 280 G N -0.401 108.429 108.800 0.051 0.000 2.422 280 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 280 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 280 G C 1.578 176.530 174.900 0.088 0.000 1.146 280 G CA 0.831 46.008 45.100 0.128 0.000 0.769 280 G HN 0.469 nan 8.290 nan 0.000 0.547 281 L N 0.549 121.706 121.223 -0.111 0.000 2.093 281 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 281 L C 3.395 180.187 176.870 -0.129 0.000 1.085 281 L CA 0.871 55.555 54.840 -0.260 0.000 0.755 281 L CB -0.382 41.483 42.059 -0.322 0.000 0.904 281 L HN 0.303 nan 8.230 nan 0.000 0.435 282 A N 0.387 123.150 122.820 -0.095 0.000 1.902 282 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 282 A C 2.248 179.775 177.584 -0.096 0.000 1.181 282 A CA 1.392 53.371 52.037 -0.096 0.000 0.623 282 A CB -0.698 18.250 19.000 -0.088 0.000 0.818 282 A HN 0.351 nan 8.150 nan 0.000 0.443 283 L N -0.521 120.673 121.223 -0.050 0.000 2.042 283 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 283 L C 2.858 179.726 176.870 -0.004 0.000 1.076 283 L CA 1.582 56.410 54.840 -0.021 0.000 0.749 283 L CB -0.617 41.456 42.059 0.023 0.000 0.893 283 L HN 0.325 nan 8.230 nan 0.000 0.432 284 S N 0.061 115.773 115.700 0.021 0.000 2.368 284 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 284 S C 1.854 176.448 174.600 -0.010 0.000 1.030 284 S CA 1.208 59.431 58.200 0.037 0.000 0.999 284 S CB -0.322 62.942 63.200 0.107 0.000 0.844 284 S HN 0.251 nan 8.310 nan 0.000 0.459 285 L N 0.859 122.051 121.223 -0.050 0.000 2.191 285 L HA 0.087 4.427 4.340 -0.000 0.000 0.212 285 L C 1.063 177.876 176.870 -0.095 0.000 1.103 285 L CA 1.470 56.273 54.840 -0.062 0.000 0.769 285 L CB -0.313 41.705 42.059 -0.069 0.000 0.908 285 L HN 0.187 nan 8.230 nan 0.000 0.438 286 L N -0.092 121.049 121.223 -0.136 0.000 2.728 286 L HA 0.410 4.750 4.340 -0.000 0.000 0.235 286 L C 1.424 178.323 176.870 0.048 0.000 1.197 286 L CA 0.737 55.478 54.840 -0.165 0.000 0.992 286 L CB -0.259 41.555 42.059 -0.408 0.000 1.263 286 L HN 0.367 nan 8.230 nan 0.000 0.484 287 G N -1.204 107.612 108.800 0.026 0.000 2.201 287 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.212 287 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.212 287 G C 0.616 175.538 174.900 0.035 0.000 0.994 287 G CA -0.095 45.029 45.100 0.040 0.000 0.644 287 G HN 0.303 nan 8.290 nan 0.000 0.508 288 K N 1.014 121.439 120.400 0.041 0.000 2.447 288 K HA 0.483 4.803 4.320 -0.000 0.000 0.281 288 K C 0.414 177.033 176.600 0.031 0.000 1.031 288 K CA 0.191 56.500 56.287 0.036 0.000 1.019 288 K CB 0.171 32.694 32.500 0.038 0.000 0.918 288 K HN 0.402 nan 8.250 nan 0.000 0.476 289 R N 3.554 124.073 120.500 0.033 0.000 2.771 289 R HA 0.291 4.631 4.340 -0.000 0.000 0.274 289 R C 0.931 177.263 176.300 0.054 0.000 0.987 289 R CA -0.690 55.435 56.100 0.042 0.000 0.908 289 R CB 1.033 31.362 30.300 0.049 0.000 1.213 289 R HN 0.572 nan 8.270 nan 0.000 0.468 290 I N 0.550 121.155 120.570 0.058 0.000 2.252 290 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 290 I C 0.772 176.955 176.117 0.111 0.000 1.102 290 I CA 1.638 62.967 61.300 0.049 0.000 1.385 290 I CB 0.182 38.202 38.000 0.033 0.000 1.064 290 I HN 0.333 nan 8.210 nan 0.000 0.414 291 F N 0.000 119.942 119.950 -0.014 0.000 2.286 291 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 291 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 291 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 291 F HN 0.000 nan 8.300 nan 0.000 0.574