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 2eiv_1_C 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 0.000 176.814 176.600 0.356 0.000 1.382 2 E CA 0.000 56.567 56.400 0.278 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 R N 1.110 121.746 120.500 0.226 0.000 2.393 3 R HA 0.731 5.071 4.340 0.000 0.000 0.310 3 R C -1.123 175.227 176.300 0.084 0.000 0.968 3 R CA -0.818 55.366 56.100 0.140 0.000 0.867 3 R CB 2.380 32.739 30.300 0.097 0.000 1.124 3 R HN -0.110 nan 8.270 nan 0.000 0.450 4 V N 1.978 121.909 119.914 0.029 0.000 2.638 4 V HA 0.544 4.664 4.120 0.000 0.000 0.306 4 V C -0.659 175.448 176.094 0.021 0.000 1.052 4 V CA -0.852 61.446 62.300 -0.004 0.000 0.885 4 V CB 1.922 33.633 31.823 -0.187 0.000 0.999 4 V HN 0.910 nan 8.190 nan 0.000 0.424 5 A N 4.609 127.451 122.820 0.037 0.000 2.288 5 A HA 0.842 5.162 4.320 0.000 0.000 0.320 5 A C -0.788 176.802 177.584 0.010 0.000 1.217 5 A CA -0.502 51.546 52.037 0.018 0.000 0.840 5 A CB 1.344 20.353 19.000 0.014 0.000 1.179 5 A HN 0.674 nan 8.150 nan 0.000 0.504 6 V N 3.291 123.206 119.914 0.002 0.000 2.384 6 V HA 0.556 4.676 4.120 0.000 0.000 0.287 6 V C -0.334 175.756 176.094 -0.007 0.000 1.020 6 V CA -0.432 61.866 62.300 -0.004 0.000 0.850 6 V CB 1.344 33.163 31.823 -0.008 0.000 0.987 6 V HN 0.845 nan 8.190 nan 0.000 0.436 7 V N 4.976 124.884 119.914 -0.010 0.000 2.638 7 V HA 0.960 5.080 4.120 0.000 0.000 0.306 7 V C 0.198 176.284 176.094 -0.012 0.000 1.052 7 V CA 0.172 62.466 62.300 -0.010 0.000 0.885 7 V CB 1.836 33.653 31.823 -0.009 0.000 0.999 7 V HN 0.909 nan 8.190 nan 0.000 0.424 8 G N 3.909 112.703 108.800 -0.010 0.000 2.471 8 G HA2 0.631 4.591 3.960 0.000 0.000 0.332 8 G HA3 0.631 4.591 3.960 0.000 0.000 0.332 8 G C -1.273 173.620 174.900 -0.011 0.000 1.176 8 G CA -0.638 44.455 45.100 -0.011 0.000 0.949 8 G HN 1.040 nan 8.290 nan 0.000 0.488 9 V N 2.384 122.290 119.914 -0.014 0.000 2.454 9 V HA 0.273 4.393 4.120 0.000 0.000 0.267 9 V C -2.102 173.981 176.094 -0.019 0.000 0.993 9 V CA -1.119 61.172 62.300 -0.015 0.000 0.836 9 V CB 2.006 33.818 31.823 -0.018 0.000 1.055 9 V HN 0.702 nan 8.190 nan 0.000 0.452 10 P HA 0.118 nan 4.420 nan 0.000 0.235 10 P C -0.336 176.945 177.300 -0.030 0.000 1.765 10 P CA 0.094 63.182 63.100 -0.020 0.000 1.034 10 P CB 0.253 31.946 31.700 -0.012 0.000 1.984 11 M N 2.582 122.161 119.600 -0.034 0.000 2.149 11 M HA 0.298 4.778 4.480 0.000 0.000 0.342 11 M C -0.597 175.673 176.300 -0.051 0.000 1.068 11 M CA -0.267 55.006 55.300 -0.044 0.000 0.991 11 M CB 1.164 33.745 32.600 -0.031 0.000 1.596 11 M HN -0.154 nan 8.290 nan 0.000 0.439 12 D N 6.599 126.955 120.400 -0.073 0.000 2.513 12 D HA 0.363 5.003 4.640 0.000 0.000 0.295 12 D C -1.474 174.758 176.300 -0.113 0.000 1.202 12 D CA -0.020 53.938 54.000 -0.070 0.000 0.849 12 D CB 0.361 41.124 40.800 -0.062 0.000 1.116 12 D HN 0.605 nan 8.370 nan 0.000 0.502 20 V N -1.238 118.644 119.914 -0.054 0.000 3.140 20 V HA -0.108 4.012 4.120 0.000 0.000 0.269 20 V C 2.204 178.268 176.094 -0.050 0.000 1.149 20 V CA 1.951 64.215 62.300 -0.061 0.000 1.162 20 V CB -0.407 31.365 31.823 -0.086 0.000 0.756 20 V HN 0.529 nan 8.190 nan 0.000 0.523 21 D N 0.647 121.021 120.400 -0.044 0.000 2.264 21 D HA -0.200 4.440 4.640 0.000 0.000 0.208 21 D C 1.745 178.030 176.300 -0.025 0.000 0.966 21 D CA 1.159 55.137 54.000 -0.037 0.000 0.864 21 D CB -0.259 40.517 40.800 -0.039 0.000 0.933 21 D HN 0.522 nan 8.370 nan 0.000 0.499 22 M N 0.570 120.154 119.600 -0.026 0.000 2.563 22 M HA 0.204 4.684 4.480 0.000 0.000 0.231 22 M C 1.955 178.249 176.300 -0.011 0.000 1.136 22 M CA 0.133 55.423 55.300 -0.017 0.000 1.026 22 M CB 0.615 33.200 32.600 -0.026 0.000 1.597 22 M HN 0.049 nan 8.290 nan 0.000 0.495 23 G N 2.069 110.857 108.800 -0.020 0.000 2.459 23 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 23 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 23 G C -1.078 173.822 174.900 -0.000 0.000 1.183 23 G CA 0.670 45.758 45.100 -0.020 0.000 0.776 23 G HN 0.335 nan 8.290 nan 0.000 0.552 24 P HA -0.034 nan 4.420 nan 0.000 0.215 24 P C 2.361 179.694 177.300 0.056 0.000 1.157 24 P CA 1.680 64.790 63.100 0.017 0.000 0.868 24 P CB -0.073 31.632 31.700 0.007 0.000 0.788 25 S N -0.497 115.252 115.700 0.082 0.000 2.359 25 S HA -0.221 4.249 4.470 0.000 0.000 0.223 25 S C 2.056 176.837 174.600 0.301 0.000 1.039 25 S CA 1.637 59.950 58.200 0.188 0.000 1.042 25 S CB -1.229 62.072 63.200 0.169 0.000 0.915 25 S HN 0.125 nan 8.310 nan 0.000 0.439 26 A N 1.106 124.016 122.820 0.149 0.000 1.908 26 A HA -0.057 4.263 4.320 0.000 0.000 0.218 26 A C 2.123 179.786 177.584 0.131 0.000 1.181 26 A CA 1.300 53.407 52.037 0.117 0.000 0.627 26 A CB -0.750 18.264 19.000 0.024 0.000 0.818 26 A HN 0.479 nan 8.150 nan 0.000 0.445 27 L N -1.242 120.029 121.223 0.079 0.000 2.141 27 L HA -0.161 4.179 4.340 0.000 0.000 0.209 27 L C 2.888 179.788 176.870 0.051 0.000 1.094 27 L CA 1.048 55.916 54.840 0.048 0.000 0.763 27 L CB -0.359 41.708 42.059 0.013 0.000 0.908 27 L HN 0.394 nan 8.230 nan 0.000 0.437 28 R N -1.191 119.344 120.500 0.058 0.000 2.073 28 R HA -0.135 4.205 4.340 0.000 0.000 0.229 28 R C 2.249 178.514 176.300 -0.060 0.000 1.120 28 R CA 1.284 57.371 56.100 -0.023 0.000 0.967 28 R CB -0.456 29.799 30.300 -0.075 0.000 0.862 28 R HN 0.269 nan 8.270 nan 0.000 0.436 29 Y N 0.868 121.165 120.300 -0.005 0.000 2.256 29 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 29 Y C 2.359 178.260 175.900 0.000 0.000 1.155 29 Y CA 1.151 59.250 58.100 -0.002 0.000 1.203 29 Y CB -0.240 38.217 38.460 -0.004 0.000 0.980 29 Y HN 0.141 nan 8.280 nan 0.000 0.530 30 A N 0.135 123.035 122.820 0.134 0.000 2.248 30 A HA -0.067 4.253 4.320 0.000 0.000 0.210 30 A C 1.025 178.636 177.584 0.044 0.000 1.174 30 A CA 0.650 52.735 52.037 0.080 0.000 0.750 30 A CB -0.655 18.383 19.000 0.063 0.000 0.780 30 A HN 0.507 nan 8.150 nan 0.000 0.478 31 R N -2.909 117.602 120.500 0.017 0.000 3.418 31 R HA -0.193 4.148 4.340 0.000 0.000 0.274 31 R C 0.733 177.032 176.300 -0.002 0.000 1.108 31 R CA 0.578 56.673 56.100 -0.008 0.000 0.741 31 R CB -2.512 27.789 30.300 0.002 0.000 1.223 31 R HN 0.503 nan 8.270 nan 0.000 0.434 32 L N 0.163 121.385 121.223 -0.003 0.000 2.079 32 L HA -0.151 4.189 4.340 0.000 0.000 0.210 32 L C 1.776 178.642 176.870 -0.007 0.000 1.081 32 L CA 1.934 56.773 54.840 -0.002 0.000 0.752 32 L CB -0.164 41.890 42.059 -0.007 0.000 0.896 32 L HN 0.411 nan 8.230 nan 0.000 0.433 33 L N -0.458 120.756 121.223 -0.015 0.000 1.973 33 L HA -0.180 4.160 4.340 0.000 0.000 0.208 33 L C 2.506 179.378 176.870 0.003 0.000 1.073 33 L CA 1.802 56.636 54.840 -0.011 0.000 0.746 33 L CB -0.778 41.269 42.059 -0.021 0.000 0.891 33 L HN 0.200 nan 8.230 nan 0.000 0.433 34 E N -0.343 119.855 120.200 -0.003 0.000 2.086 34 E HA -0.301 4.049 4.350 0.000 0.000 0.200 34 E C 2.177 178.787 176.600 0.018 0.000 1.012 34 E CA 1.643 58.046 56.400 0.004 0.000 0.812 34 E CB -0.344 29.353 29.700 -0.004 0.000 0.743 34 E HN 0.498 nan 8.360 nan 0.000 0.453 35 Q N -0.306 119.506 119.800 0.019 0.000 2.291 35 Q HA -0.051 4.289 4.340 0.000 0.000 0.205 35 Q C 2.038 178.067 176.000 0.048 0.000 0.970 35 Q CA 0.643 56.464 55.803 0.030 0.000 0.876 35 Q CB -0.003 28.753 28.738 0.030 0.000 0.935 35 Q HN 0.301 nan 8.270 nan 0.000 0.455 36 L N 0.102 121.356 121.223 0.053 0.000 2.209 36 L HA -0.099 4.241 4.340 0.000 0.000 0.207 36 L C 1.993 178.959 176.870 0.159 0.000 1.094 36 L CA 0.773 55.674 54.840 0.102 0.000 0.790 36 L CB 0.013 42.090 42.059 0.029 0.000 0.932 36 L HN 0.186 nan 8.230 nan 0.000 0.447 37 E N 0.021 120.276 120.200 0.090 0.000 2.028 37 E HA -0.212 4.138 4.350 0.000 0.000 0.191 37 E C 1.575 178.204 176.600 0.048 0.000 0.988 37 E CA 1.264 57.710 56.400 0.076 0.000 0.799 37 E CB -0.130 29.595 29.700 0.041 0.000 0.755 37 E HN 0.404 nan 8.360 nan 0.000 0.447 38 D N 0.953 121.373 120.400 0.034 0.000 2.203 38 D HA -0.182 4.458 4.640 0.000 0.000 0.199 38 D C 1.796 178.100 176.300 0.007 0.000 0.997 38 D CA 0.798 54.808 54.000 0.016 0.000 0.863 38 D CB -0.187 40.623 40.800 0.018 0.000 0.928 38 D HN 0.061 nan 8.370 nan 0.000 0.458 39 L N -0.528 120.713 121.223 0.031 0.000 2.551 39 L HA 0.140 4.480 4.340 0.000 0.000 0.228 39 L C 1.349 178.142 176.870 -0.129 0.000 1.153 39 L CA 1.196 56.036 54.840 0.000 0.000 0.851 39 L CB -0.055 42.065 42.059 0.102 0.000 0.959 39 L HN 0.224 nan 8.230 nan 0.000 0.451 40 G N -2.518 106.217 108.800 -0.107 0.000 2.135 40 G HA2 -0.270 3.690 3.960 0.000 0.000 0.183 40 G HA3 -0.270 3.690 3.960 0.000 0.000 0.183 40 G C -0.257 174.480 174.900 -0.272 0.000 1.004 40 G CA -0.113 44.866 45.100 -0.201 0.000 0.677 40 G HN 0.236 nan 8.290 nan 0.000 0.512 41 Y N 0.929 121.211 120.300 -0.029 0.000 2.468 41 Y HA 0.627 5.177 4.550 -0.000 0.000 0.342 41 Y C 1.035 176.927 175.900 -0.014 0.000 1.021 41 Y CA -0.177 57.907 58.100 -0.027 0.000 1.079 41 Y CB 1.790 40.225 38.460 -0.040 0.000 1.226 41 Y HN 0.212 nan 8.280 nan 0.000 0.460 42 T N 0.545 115.204 114.554 0.175 0.000 2.889 42 T HA 0.640 4.990 4.350 0.000 0.000 0.291 42 T C -0.568 174.190 174.700 0.098 0.000 0.995 42 T CA -0.690 61.469 62.100 0.098 0.000 1.092 42 T CB 1.024 69.933 68.868 0.069 0.000 0.954 42 T HN 0.336 nan 8.240 nan 0.000 0.506 43 V N 2.163 122.114 119.914 0.060 0.000 2.577 43 V HA 0.429 4.549 4.120 0.000 0.000 0.303 43 V C -0.220 175.887 176.094 0.021 0.000 1.042 43 V CA -0.826 61.495 62.300 0.035 0.000 0.872 43 V CB 1.850 33.688 31.823 0.025 0.000 0.998 43 V HN 0.959 nan 8.190 nan 0.000 0.423 44 E N 2.539 122.749 120.200 0.017 0.000 2.151 44 E HA 0.339 4.689 4.350 0.000 0.000 0.275 44 E C -1.489 175.113 176.600 0.003 0.000 0.936 44 E CA -0.585 55.821 56.400 0.011 0.000 0.777 44 E CB 1.664 31.374 29.700 0.015 0.000 1.108 44 E HN 0.712 nan 8.360 nan 0.000 0.401 45 D N 4.409 124.808 120.400 -0.002 0.000 2.373 45 D HA 0.160 4.800 4.640 0.000 0.000 0.227 45 D C 0.381 176.678 176.300 -0.005 0.000 1.091 45 D CA -0.323 53.673 54.000 -0.007 0.000 0.840 45 D CB 0.897 41.688 40.800 -0.015 0.000 1.060 45 D HN 0.434 nan 8.370 nan 0.000 0.502 46 L N 3.217 124.438 121.223 -0.003 0.000 2.627 46 L HA 0.327 4.667 4.340 0.000 0.000 0.232 46 L C 1.490 178.359 176.870 -0.002 0.000 1.150 46 L CA -0.063 54.776 54.840 -0.001 0.000 0.917 46 L CB -0.871 41.188 42.059 -0.000 0.000 1.104 46 L HN 0.633 nan 8.230 nan 0.000 0.445 47 G N 0.583 109.380 108.800 -0.005 0.000 2.697 47 G HA2 -0.229 3.731 3.960 0.000 0.000 0.240 47 G HA3 -0.229 3.731 3.960 0.000 0.000 0.240 47 G C -0.756 174.143 174.900 -0.003 0.000 1.346 47 G CA -0.480 44.618 45.100 -0.004 0.000 0.887 47 G HN 0.244 nan 8.290 nan 0.000 0.569 48 D N -1.011 119.389 120.400 -0.001 0.000 2.332 48 D HA 0.594 5.234 4.640 0.000 0.000 0.252 48 D C 0.559 176.859 176.300 0.001 0.000 1.050 48 D CA -0.404 53.596 54.000 -0.001 0.000 0.970 48 D CB 1.702 42.502 40.800 0.000 0.000 1.141 48 D HN 0.388 nan 8.370 nan 0.000 0.485 49 V N 1.568 121.482 119.914 -0.000 0.000 2.863 49 V HA 0.326 4.446 4.120 0.000 0.000 0.307 49 V C -2.033 174.063 176.094 0.003 0.000 1.061 49 V CA -1.293 61.009 62.300 0.003 0.000 1.024 49 V CB 1.511 33.335 31.823 0.002 0.000 1.049 49 V HN 0.453 nan 8.190 nan 0.000 0.471 50 P HA 0.526 nan 4.420 nan 0.000 0.286 50 P C -1.560 175.742 177.300 0.003 0.000 1.261 50 P CA -0.270 62.833 63.100 0.005 0.000 0.821 50 P CB 1.134 32.839 31.700 0.009 0.000 1.013 51 V N 0.255 120.166 119.914 -0.004 0.000 2.841 51 V HA 0.918 5.038 4.120 0.000 0.000 0.310 51 V C 0.119 176.202 176.094 -0.019 0.000 1.090 51 V CA -0.256 62.037 62.300 -0.012 0.000 0.930 51 V CB 0.986 32.793 31.823 -0.026 0.000 1.014 51 V HN 0.870 nan 8.190 nan 0.000 0.425 65 A N -0.272 122.509 122.820 -0.065 0.000 2.609 65 A HA 0.089 4.409 4.320 0.000 0.000 0.232 65 A C -0.153 177.439 177.584 0.014 0.000 1.041 65 A CA 0.770 52.746 52.037 -0.102 0.000 0.753 65 A CB -0.872 18.100 19.000 -0.047 0.000 0.966 65 A HN 0.573 nan 8.150 nan 0.000 0.510 66 Y N -0.434 119.850 120.300 -0.026 0.000 3.662 66 Y HA -0.261 4.289 4.550 -0.000 0.000 0.213 66 Y C 1.308 177.189 175.900 -0.032 0.000 1.133 66 Y CA 0.868 58.956 58.100 -0.019 0.000 1.463 66 Y CB -2.092 36.367 38.460 -0.003 0.000 1.423 66 Y HN 0.623 nan 8.280 nan 0.000 0.616 67 L N 0.160 121.405 121.223 0.037 0.000 2.043 67 L HA -0.258 4.082 4.340 0.000 0.000 0.212 67 L C 2.248 179.115 176.870 -0.004 0.000 1.075 67 L CA 1.998 56.817 54.840 -0.035 0.000 0.752 67 L CB -0.097 41.846 42.059 -0.193 0.000 0.891 67 L HN 0.215 nan 8.230 nan 0.000 0.432 68 E N -0.386 119.821 120.200 0.011 0.000 2.285 68 E HA -0.171 4.179 4.350 0.000 0.000 0.194 68 E C 2.065 178.701 176.600 0.061 0.000 0.997 68 E CA 0.842 57.257 56.400 0.025 0.000 0.845 68 E CB 0.128 29.838 29.700 0.016 0.000 0.782 68 E HN 0.605 nan 8.360 nan 0.000 0.491 69 E N 0.295 120.552 120.200 0.094 0.000 2.086 69 E HA -0.033 4.317 4.350 0.000 0.000 0.190 69 E C 2.031 178.677 176.600 0.076 0.000 0.975 69 E CA 0.236 56.691 56.400 0.090 0.000 0.813 69 E CB 0.001 29.772 29.700 0.119 0.000 0.768 69 E HN 0.099 nan 8.360 nan 0.000 0.457 70 I N 1.021 121.642 120.570 0.086 0.000 2.099 70 I HA -0.274 3.897 4.170 0.000 0.000 0.239 70 I C 2.451 178.642 176.117 0.124 0.000 1.066 70 I CA 1.446 62.793 61.300 0.079 0.000 1.324 70 I CB -1.049 37.001 38.000 0.083 0.000 1.037 70 I HN 0.160 nan 8.210 nan 0.000 0.401 71 R N 1.039 121.634 120.500 0.158 0.000 2.133 71 R HA -0.227 4.113 4.340 0.000 0.000 0.247 71 R C 2.261 178.693 176.300 0.219 0.000 1.151 71 R CA 1.935 58.183 56.100 0.247 0.000 0.971 71 R CB -0.151 30.212 30.300 0.104 0.000 0.866 71 R HN 0.374 nan 8.270 nan 0.000 0.447 72 A N 0.764 123.658 122.820 0.124 0.000 1.835 72 A HA -0.120 4.200 4.320 0.000 0.000 0.215 72 A C 2.425 180.069 177.584 0.100 0.000 1.199 72 A CA 1.889 53.983 52.037 0.094 0.000 0.615 72 A CB -1.111 17.926 19.000 0.063 0.000 0.838 72 A HN 0.547 nan 8.150 nan 0.000 0.444 73 A N -0.254 122.611 122.820 0.075 0.000 1.883 73 A HA 0.087 4.407 4.320 0.000 0.000 0.217 73 A C 2.536 180.151 177.584 0.051 0.000 1.186 73 A CA 2.574 54.640 52.037 0.048 0.000 0.624 73 A CB -1.223 17.789 19.000 0.021 0.000 0.822 73 A HN 1.259 nan 8.150 nan 0.000 0.444 74 A N -1.083 121.769 122.820 0.053 0.000 1.978 74 A HA -0.056 4.264 4.320 0.000 0.000 0.220 74 A C 2.074 179.713 177.584 0.092 0.000 1.170 74 A CA 1.800 53.801 52.037 -0.059 0.000 0.636 74 A CB -0.477 18.326 19.000 -0.328 0.000 0.810 74 A HN 0.528 nan 8.150 nan 0.000 0.448 75 L N -0.648 120.757 121.223 0.303 0.000 2.109 75 L HA -0.022 4.318 4.340 0.000 0.000 0.207 75 L C 2.461 179.418 176.870 0.146 0.000 1.086 75 L CA 1.442 56.466 54.840 0.306 0.000 0.760 75 L CB -0.580 41.610 42.059 0.219 0.000 0.910 75 L HN 0.166 nan 8.230 nan 0.000 0.437 76 V N -0.720 119.251 119.914 0.094 0.000 2.307 76 V HA -0.256 3.864 4.120 0.000 0.000 0.245 76 V C 2.462 178.582 176.094 0.042 0.000 1.045 76 V CA 1.545 63.879 62.300 0.056 0.000 1.024 76 V CB -0.446 31.401 31.823 0.040 0.000 0.651 76 V HN 0.439 nan 8.190 nan 0.000 0.449 77 L N 0.681 121.922 121.223 0.030 0.000 1.956 77 L HA -0.246 4.094 4.340 0.000 0.000 0.216 77 L C 2.502 179.378 176.870 0.010 0.000 1.073 77 L CA 2.609 57.452 54.840 0.005 0.000 0.762 77 L CB -0.917 41.126 42.059 -0.027 0.000 0.889 77 L HN 0.294 nan 8.230 nan 0.000 0.433 78 K N -0.647 119.767 120.400 0.024 0.000 2.077 78 K HA -0.293 4.027 4.320 0.000 0.000 0.213 78 K C 1.949 178.579 176.600 0.050 0.000 1.051 78 K CA 2.489 58.804 56.287 0.047 0.000 0.929 78 K CB -0.206 32.386 32.500 0.154 0.000 0.715 78 K HN 0.568 nan 8.250 nan 0.000 0.451 79 E N -0.605 119.629 120.200 0.057 0.000 2.158 79 E HA -0.135 4.215 4.350 0.000 0.000 0.191 79 E C 2.024 178.640 176.600 0.027 0.000 0.982 79 E CA 0.449 56.874 56.400 0.042 0.000 0.823 79 E CB 0.002 29.727 29.700 0.043 0.000 0.766 79 E HN 0.135 nan 8.360 nan 0.000 0.468 80 R N 1.307 121.821 120.500 0.023 0.000 2.083 80 R HA -0.108 4.232 4.340 0.000 0.000 0.237 80 R C 1.919 178.224 176.300 0.009 0.000 1.137 80 R CA 1.494 57.603 56.100 0.014 0.000 0.951 80 R CB -0.640 29.666 30.300 0.011 0.000 0.851 80 R HN 0.183 nan 8.270 nan 0.000 0.434 81 L N -0.368 120.858 121.223 0.005 0.000 2.072 81 L HA 0.030 4.370 4.340 0.000 0.000 0.205 81 L C 2.381 179.251 176.870 0.001 0.000 1.079 81 L CA 1.162 56.000 54.840 -0.003 0.000 0.752 81 L CB -0.748 41.303 42.059 -0.013 0.000 0.906 81 L HN 0.287 nan 8.230 nan 0.000 0.436 82 A N 0.105 122.930 122.820 0.009 0.000 2.194 82 A HA -0.152 4.168 4.320 0.000 0.000 0.220 82 A C 2.378 179.969 177.584 0.012 0.000 1.162 82 A CA 1.719 53.764 52.037 0.013 0.000 0.674 82 A CB -0.471 18.542 19.000 0.022 0.000 0.789 82 A HN 0.460 nan 8.150 nan 0.000 0.470 83 A N -0.269 122.558 122.820 0.011 0.000 1.871 83 A HA 0.360 4.681 4.320 0.000 0.000 0.211 83 A C 0.997 178.587 177.584 0.011 0.000 1.207 83 A CA 0.036 52.081 52.037 0.012 0.000 0.620 83 A CB -0.584 18.424 19.000 0.012 0.000 0.860 83 A HN 0.446 nan 8.150 nan 0.000 0.450 84 L N 1.090 122.318 121.223 0.009 0.000 2.781 84 L HA -0.051 4.289 4.340 0.000 0.000 0.308 84 L C -2.149 174.731 176.870 0.016 0.000 1.240 84 L CA -0.870 53.977 54.840 0.012 0.000 0.873 84 L CB -0.612 41.451 42.059 0.007 0.000 1.144 84 L HN 0.174 nan 8.230 nan 0.000 0.505 85 P HA -0.039 nan 4.420 nan 0.000 0.264 85 P C -0.435 176.881 177.300 0.027 0.000 1.179 85 P CA 0.182 63.295 63.100 0.023 0.000 0.763 85 P CB 0.370 32.086 31.700 0.026 0.000 0.806 86 E N 1.310 121.526 120.200 0.026 0.000 2.376 86 E HA 0.256 4.606 4.350 0.000 0.000 0.266 86 E C 1.126 177.751 176.600 0.041 0.000 1.009 86 E CA 0.849 57.267 56.400 0.030 0.000 0.902 86 E CB 0.024 29.741 29.700 0.027 0.000 0.972 86 E HN 0.789 nan 8.360 nan 0.000 0.439 87 G N 2.053 110.884 108.800 0.052 0.000 2.255 87 G HA2 -0.229 3.731 3.960 0.000 0.000 0.196 87 G HA3 -0.229 3.731 3.960 0.000 0.000 0.196 87 G C 0.127 175.083 174.900 0.094 0.000 0.998 87 G CA -0.279 44.865 45.100 0.072 0.000 0.656 87 G HN 0.432 nan 8.290 nan 0.000 0.490 88 V N 1.897 121.856 119.914 0.075 0.000 2.498 88 V HA 0.561 4.681 4.120 0.000 0.000 0.279 88 V C 0.302 176.460 176.094 0.107 0.000 1.048 88 V CA -0.437 61.914 62.300 0.086 0.000 0.967 88 V CB 1.229 33.083 31.823 0.051 0.000 0.988 88 V HN 0.308 nan 8.190 nan 0.000 0.473 89 F N 8.834 128.763 119.950 -0.036 0.000 2.445 89 F HA 0.469 4.997 4.527 0.000 0.000 0.359 89 F C -1.886 173.874 175.800 -0.067 0.000 1.101 89 F CA -2.086 55.876 58.000 -0.064 0.000 1.177 89 F CB 1.199 40.117 39.000 -0.136 0.000 1.110 89 F HN 0.327 nan 8.300 nan 0.000 0.522 90 P HA 0.370 nan 4.420 nan 0.000 0.292 90 P C -1.013 176.166 177.300 -0.203 0.000 1.283 90 P CA -0.256 62.736 63.100 -0.181 0.000 0.835 90 P CB 2.151 33.754 31.700 -0.163 0.000 1.017 91 I N 2.773 123.316 120.570 -0.046 0.000 2.447 91 I HA 0.267 4.437 4.170 0.000 0.000 0.287 91 I C -0.417 175.684 176.117 -0.027 0.000 1.023 91 I CA -1.102 60.189 61.300 -0.015 0.000 1.083 91 I CB 2.457 40.487 38.000 0.050 0.000 1.245 91 I HN -0.013 nan 8.210 nan 0.000 0.434 92 V N 7.092 126.985 119.914 -0.036 0.000 2.347 92 V HA 0.390 4.510 4.120 0.000 0.000 0.280 92 V C 0.282 176.356 176.094 -0.034 0.000 1.021 92 V CA -0.580 61.704 62.300 -0.027 0.000 0.847 92 V CB 1.561 33.375 31.823 -0.016 0.000 0.990 92 V HN 0.482 nan 8.190 nan 0.000 0.444 93 L N 4.351 125.557 121.223 -0.029 0.000 2.395 93 L HA 0.765 5.105 4.340 0.000 0.000 0.269 93 L C 0.838 177.686 176.870 -0.037 0.000 1.133 93 L CA 0.144 54.965 54.840 -0.033 0.000 0.812 93 L CB 0.937 42.984 42.059 -0.020 0.000 1.125 93 L HN 0.767 nan 8.230 nan 0.000 0.452 94 G N 0.448 109.217 108.800 -0.051 0.000 2.694 94 G HA2 0.633 4.593 3.960 0.000 0.000 0.290 94 G HA3 0.633 4.593 3.960 0.000 0.000 0.290 94 G C -0.488 174.376 174.900 -0.059 0.000 1.386 94 G CA 0.014 45.082 45.100 -0.053 0.000 0.872 94 G HN 0.748 nan 8.290 nan 0.000 0.475 95 G N -1.037 107.732 108.800 -0.052 0.000 3.410 95 G HA2 0.456 4.416 3.960 0.000 0.000 0.189 95 G HA3 0.456 4.416 3.960 0.000 0.000 0.189 95 G C -0.520 174.341 174.900 -0.064 0.000 1.404 95 G CA -0.406 44.659 45.100 -0.058 0.000 0.898 95 G HN 0.556 nan 8.290 nan 0.000 0.650 96 D N -0.259 120.114 120.400 -0.044 0.000 2.478 96 D HA -0.014 4.626 4.640 0.000 0.000 0.234 96 D C 0.799 177.144 176.300 0.075 0.000 1.154 96 D CA 0.400 54.389 54.000 -0.019 0.000 0.874 96 D CB 1.000 41.837 40.800 0.062 0.000 1.198 96 D HN 0.523 nan 8.370 nan 0.000 0.455 97 H N 0.438 119.511 119.070 0.005 0.000 2.521 97 H HA -0.098 4.458 4.556 0.000 0.000 0.286 97 H C 1.632 177.032 175.328 0.121 0.000 1.034 97 H CA 0.662 56.746 56.048 0.059 0.000 1.278 97 H CB 0.499 30.340 29.762 0.131 0.000 1.386 97 H HN 0.292 nan 8.280 nan 0.000 0.567 98 S N 1.200 117.041 115.700 0.235 0.000 2.374 98 S HA -0.253 4.217 4.470 0.000 0.000 0.227 98 S C 2.185 176.812 174.600 0.045 0.000 1.037 98 S CA 1.436 59.713 58.200 0.128 0.000 1.024 98 S CB -0.569 62.697 63.200 0.110 0.000 0.861 98 S HN 0.526 nan 8.310 nan 0.000 0.456 99 L N 1.598 122.847 121.223 0.043 0.000 2.151 99 L HA -0.098 4.242 4.340 0.000 0.000 0.215 99 L C 1.879 178.720 176.870 -0.048 0.000 1.084 99 L CA 1.894 56.722 54.840 -0.020 0.000 0.764 99 L CB -1.457 40.601 42.059 -0.001 0.000 0.891 99 L HN 0.071 nan 8.230 nan 0.000 0.435 100 S N -0.497 115.235 115.700 0.053 0.000 2.465 100 S HA -0.088 4.382 4.470 0.000 0.000 0.241 100 S C 1.804 176.372 174.600 -0.053 0.000 1.000 100 S CA 1.657 59.905 58.200 0.080 0.000 0.964 100 S CB -0.464 62.911 63.200 0.292 0.000 0.763 100 S HN 0.540 nan 8.310 nan 0.000 0.512 101 M N 0.292 119.771 119.600 -0.201 0.000 2.117 101 M HA -0.087 4.393 4.480 0.000 0.000 0.262 101 M C 2.474 178.336 176.300 -0.729 0.000 1.065 101 M CA 1.673 56.692 55.300 -0.469 0.000 1.114 101 M CB -0.878 31.311 32.600 -0.686 0.000 1.361 101 M HN 0.456 nan 8.290 nan 0.000 0.408 102 G N -0.004 108.387 108.800 -0.681 0.000 2.396 102 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 102 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 102 G C 1.661 176.447 174.900 -0.189 0.000 1.166 102 G CA 0.975 45.806 45.100 -0.448 0.000 0.793 102 G HN 0.551 nan 8.290 nan 0.000 0.533 103 S N 0.598 116.213 115.700 -0.141 0.000 2.355 103 S HA -0.104 4.366 4.470 0.000 0.000 0.222 103 S C 2.301 176.808 174.600 -0.155 0.000 1.031 103 S CA 1.447 59.600 58.200 -0.078 0.000 0.993 103 S CB -0.661 62.544 63.200 0.008 0.000 0.859 103 S HN 0.086 nan 8.310 nan 0.000 0.453 104 V N 2.862 122.611 119.914 -0.275 0.000 2.343 104 V HA -0.111 4.009 4.120 0.000 0.000 0.247 104 V C 3.153 179.134 176.094 -0.189 0.000 1.051 104 V CA 1.640 63.678 62.300 -0.436 0.000 1.036 104 V CB -1.631 29.993 31.823 -0.331 0.000 0.654 104 V HN 0.672 nan 8.190 nan 0.000 0.451 105 A N 0.642 123.397 122.820 -0.107 0.000 1.845 105 A HA -0.088 4.233 4.320 0.000 0.000 0.215 105 A C 2.418 180.002 177.584 -0.001 0.000 1.195 105 A CA 2.145 54.177 52.037 -0.008 0.000 0.616 105 A CB -1.376 17.678 19.000 0.090 0.000 0.832 105 A HN 0.503 nan 8.150 nan 0.000 0.443 106 G N -0.702 108.091 108.800 -0.012 0.000 2.464 106 G HA2 0.042 4.002 3.960 0.000 0.000 0.214 106 G HA3 0.042 4.002 3.960 0.000 0.000 0.214 106 G C 1.758 176.650 174.900 -0.013 0.000 1.218 106 G CA 1.510 46.610 45.100 0.001 0.000 0.794 106 G HN 0.947 nan 8.290 nan 0.000 0.542 107 A N 0.885 123.688 122.820 -0.029 0.000 2.139 107 A HA 0.231 4.551 4.320 0.000 0.000 0.221 107 A C 2.602 180.179 177.584 -0.011 0.000 1.159 107 A CA 2.079 54.104 52.037 -0.020 0.000 0.662 107 A CB -0.506 18.499 19.000 0.009 0.000 0.796 107 A HN 0.841 nan 8.150 nan 0.000 0.463 108 A N -0.717 122.091 122.820 -0.019 0.000 2.119 108 A HA 0.082 4.403 4.320 0.000 0.000 0.217 108 A C 1.287 178.876 177.584 0.009 0.000 1.153 108 A CA 0.682 52.718 52.037 -0.003 0.000 0.692 108 A CB -0.346 18.648 19.000 -0.011 0.000 0.799 108 A HN 0.582 nan 8.150 nan 0.000 0.458 109 R N -2.130 118.374 120.500 0.008 0.000 3.502 109 R HA -0.236 4.104 4.340 0.000 0.000 0.266 109 R C 1.026 177.336 176.300 0.015 0.000 1.077 109 R CA 0.395 56.502 56.100 0.012 0.000 0.718 109 R CB -2.662 27.645 30.300 0.013 0.000 1.120 109 R HN 1.503 nan 8.270 nan 0.000 0.457 110 G N -0.037 108.773 108.800 0.016 0.000 2.186 110 G HA2 -0.435 3.525 3.960 0.000 0.000 0.266 110 G HA3 -0.435 3.525 3.960 0.000 0.000 0.266 110 G C 0.245 175.155 174.900 0.017 0.000 0.982 110 G CA 0.998 46.108 45.100 0.017 0.000 0.670 110 G HN 0.602 nan 8.290 nan 0.000 0.533 111 R N 0.281 120.792 120.500 0.019 0.000 2.596 111 R HA 0.659 4.999 4.340 0.000 0.000 0.267 111 R C 0.652 176.966 176.300 0.024 0.000 1.026 111 R CA -1.161 54.952 56.100 0.021 0.000 1.087 111 R CB 0.438 30.752 30.300 0.023 0.000 1.132 111 R HN 0.201 nan 8.270 nan 0.000 0.531 112 R N 2.400 122.915 120.500 0.025 0.000 2.370 112 R HA 0.285 4.625 4.340 0.000 0.000 0.309 112 R C -0.886 175.438 176.300 0.039 0.000 1.059 112 R CA -0.005 56.112 56.100 0.029 0.000 0.981 112 R CB 0.029 30.344 30.300 0.026 0.000 0.972 112 R HN 0.513 nan 8.270 nan 0.000 0.437 113 V N 1.391 121.333 119.914 0.048 0.000 2.876 113 V HA 0.778 4.898 4.120 0.000 0.000 0.312 113 V C -0.137 176.009 176.094 0.086 0.000 1.085 113 V CA -0.695 61.645 62.300 0.067 0.000 0.945 113 V CB 1.916 33.783 31.823 0.073 0.000 1.017 113 V HN 0.797 nan 8.190 nan 0.000 0.428 114 G N 1.987 110.849 108.800 0.104 0.000 2.395 114 G HA2 0.582 4.542 3.960 0.000 0.000 0.283 114 G HA3 0.582 4.542 3.960 0.000 0.000 0.283 114 G C -0.826 174.174 174.900 0.167 0.000 1.178 114 G CA -0.548 44.629 45.100 0.129 0.000 0.837 114 G HN 1.094 nan 8.290 nan 0.000 0.518 115 V N 1.494 121.523 119.914 0.191 0.000 2.628 115 V HA 0.470 4.590 4.120 0.000 0.000 0.306 115 V C -0.307 175.948 176.094 0.268 0.000 1.045 115 V CA -0.628 61.831 62.300 0.265 0.000 0.905 115 V CB 2.045 34.036 31.823 0.280 0.000 0.997 115 V HN 0.505 nan 8.190 nan 0.000 0.436 116 V N 3.650 123.734 119.914 0.283 0.000 2.325 116 V HA 0.314 4.434 4.120 0.000 0.000 0.280 116 V C -0.674 175.597 176.094 0.294 0.000 1.016 116 V CA -0.542 61.900 62.300 0.236 0.000 0.818 116 V CB 1.572 33.477 31.823 0.138 0.000 1.019 116 V HN 0.901 nan 8.190 nan 0.000 0.434 117 W N 5.799 127.168 121.300 0.114 0.000 2.311 117 W HA 0.489 5.149 4.660 -0.000 0.000 0.317 117 W C -0.736 175.853 176.519 0.118 0.000 1.065 117 W CA -0.468 56.958 57.345 0.134 0.000 1.364 117 W CB 1.813 31.348 29.460 0.124 0.000 1.233 117 W HN 0.385 nan 8.180 nan 0.000 0.409 118 V N 6.080 125.998 119.914 0.006 0.000 2.184 118 V HA 0.121 4.241 4.120 0.000 0.000 0.262 118 V C -0.081 175.998 176.094 -0.025 0.000 1.209 118 V CA -0.049 62.259 62.300 0.013 0.000 1.070 118 V CB 0.359 32.157 31.823 -0.042 0.000 1.244 118 V HN 0.385 nan 8.190 nan 0.000 0.477 119 D N 2.230 122.705 120.400 0.124 0.000 2.547 119 D HA 0.617 5.258 4.640 0.000 0.000 0.231 119 D C 0.686 177.104 176.300 0.197 0.000 1.099 119 D CA -0.238 53.875 54.000 0.188 0.000 0.901 119 D CB 2.968 44.031 40.800 0.440 0.000 1.478 119 D HN 0.271 nan 8.370 nan 0.000 0.471 120 A N 1.825 124.749 122.820 0.174 0.000 2.169 120 A HA 0.046 4.366 4.320 0.000 0.000 0.212 120 A C 0.255 177.755 177.584 -0.140 0.000 1.153 120 A CA 0.943 52.992 52.037 0.019 0.000 0.756 120 A CB -0.282 18.713 19.000 -0.008 0.000 0.813 120 A HN 0.560 nan 8.150 nan 0.000 0.471 121 H N -3.235 115.950 119.070 0.193 0.000 2.670 121 H HA 0.626 5.182 4.556 0.000 0.000 0.361 121 H C 0.901 176.394 175.328 0.276 0.000 1.169 121 H CA -0.000 56.174 56.048 0.211 0.000 1.198 121 H CB 1.746 31.645 29.762 0.228 0.000 1.700 121 H HN 0.040 nan 8.280 nan 0.000 0.542 122 A N 0.466 123.462 122.820 0.293 0.000 2.178 122 A HA 0.019 4.339 4.320 0.000 0.000 0.211 122 A C 0.223 177.903 177.584 0.159 0.000 1.157 122 A CA 0.367 52.509 52.037 0.175 0.000 0.780 122 A CB -0.267 18.759 19.000 0.044 0.000 0.828 122 A HN 0.857 nan 8.150 nan 0.000 0.476 123 D N -2.156 118.410 120.400 0.277 0.000 2.692 123 D HA -0.210 4.430 4.640 0.000 0.000 0.233 123 D C -0.272 176.061 176.300 0.056 0.000 1.172 123 D CA 0.927 55.043 54.000 0.194 0.000 0.636 123 D CB -1.312 39.661 40.800 0.288 0.000 1.028 123 D HN 0.520 nan 8.370 nan 0.000 0.419 124 F N 0.509 120.409 119.950 -0.084 0.000 2.881 124 F HA 0.253 4.780 4.527 0.000 0.000 0.343 124 F C 0.609 176.370 175.800 -0.065 0.000 1.233 124 F CA -0.569 57.356 58.000 -0.125 0.000 1.262 124 F CB 0.193 39.109 39.000 -0.140 0.000 0.980 124 F HN -0.208 nan 8.300 nan 0.000 0.506 125 N N -0.570 118.121 118.700 -0.015 0.000 2.478 125 N HA 0.574 5.314 4.740 0.000 0.000 0.275 125 N C -0.129 175.313 175.510 -0.113 0.000 1.221 125 N CA -0.310 52.722 53.050 -0.030 0.000 0.979 125 N CB 1.072 39.565 38.487 0.009 0.000 1.202 125 N HN 0.164 nan 8.380 nan 0.000 0.564 126 T N -3.575 110.937 114.554 -0.071 0.000 2.888 126 T HA 0.416 4.766 4.350 0.000 0.000 0.288 126 T C -2.311 172.373 174.700 -0.027 0.000 1.063 126 T CA -1.760 60.301 62.100 -0.066 0.000 1.010 126 T CB 1.789 70.618 68.868 -0.066 0.000 1.214 126 T HN 0.107 nan 8.240 nan 0.000 0.533 127 P HA 0.038 nan 4.420 nan 0.000 0.218 127 P C 1.019 178.319 177.300 -0.000 0.000 1.149 127 P CA 0.841 63.945 63.100 0.006 0.000 0.817 127 P CB 0.049 31.773 31.700 0.040 0.000 0.785 128 E N -1.091 119.105 120.200 -0.006 0.000 2.204 128 E HA -0.106 4.245 4.350 0.000 0.000 0.194 128 E C 1.675 178.274 176.600 -0.000 0.000 0.989 128 E CA 1.629 58.026 56.400 -0.005 0.000 0.824 128 E CB -1.046 28.648 29.700 -0.011 0.000 0.756 128 E HN 0.345 nan 8.360 nan 0.000 0.477 129 T N -3.201 111.354 114.554 0.001 0.000 3.105 129 T HA 0.390 4.740 4.350 0.000 0.000 0.253 129 T C 0.407 175.117 174.700 0.016 0.000 1.047 129 T CA 0.222 62.329 62.100 0.012 0.000 0.944 129 T CB 0.210 69.092 68.868 0.023 0.000 1.016 129 T HN 0.059 nan 8.240 nan 0.000 0.544 133 G N 1.429 110.212 108.800 -0.029 0.000 2.157 133 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 133 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 133 G C -0.158 174.695 174.900 -0.078 0.000 0.979 133 G CA 0.416 45.492 45.100 -0.041 0.000 0.650 133 G HN 0.844 nan 8.290 nan 0.000 0.529 134 N N -0.338 118.276 118.700 -0.142 0.000 2.513 134 N HA 0.359 5.099 4.740 0.000 0.000 0.268 134 N C 1.541 176.872 175.510 -0.297 0.000 1.180 134 N CA -0.167 52.717 53.050 -0.276 0.000 0.948 134 N CB 1.615 39.773 38.487 -0.549 0.000 1.083 134 N HN -0.028 nan 8.380 nan 0.000 0.455 135 V N 1.819 121.610 119.914 -0.205 0.000 2.515 135 V HA -0.211 3.909 4.120 0.000 0.000 0.250 135 V C 1.676 177.731 176.094 -0.065 0.000 1.058 135 V CA 1.576 63.815 62.300 -0.103 0.000 1.064 135 V CB -1.010 30.799 31.823 -0.023 0.000 0.675 135 V HN 0.786 nan 8.190 nan 0.000 0.461 136 H N 0.028 119.126 119.070 0.046 0.000 2.561 136 H HA 0.093 4.649 4.556 0.000 0.000 0.278 136 H C 1.797 177.173 175.328 0.080 0.000 1.014 136 H CA 1.133 57.223 56.048 0.071 0.000 1.211 136 H CB -0.632 29.175 29.762 0.074 0.000 1.365 136 H HN 0.314 nan 8.280 nan 0.000 0.594 137 G N 0.214 109.030 108.800 0.027 0.000 3.126 137 G HA2 0.142 4.102 3.960 0.000 0.000 0.224 137 G HA3 0.142 4.102 3.960 0.000 0.000 0.224 137 G C 0.900 175.821 174.900 0.035 0.000 1.142 137 G CA 0.141 45.295 45.100 0.091 0.000 0.759 137 G HN 0.574 nan 8.290 nan 0.000 0.550 138 M N -0.646 118.945 119.600 -0.015 0.000 2.603 138 M HA 0.302 4.782 4.480 0.000 0.000 0.380 138 M C -1.848 174.377 176.300 -0.124 0.000 1.158 138 M CA -0.825 54.427 55.300 -0.080 0.000 0.921 138 M CB 1.281 33.830 32.600 -0.086 0.000 1.417 138 M HN -0.158 nan 8.290 nan 0.000 0.523 139 P HA -0.066 nan 4.420 nan 0.000 0.224 139 P C 1.557 178.695 177.300 -0.269 0.000 1.157 139 P CA 0.850 63.881 63.100 -0.114 0.000 0.799 139 P CB 0.293 31.994 31.700 0.002 0.000 0.809 140 L N 0.032 120.959 121.223 -0.494 0.000 2.217 140 L HA 0.053 4.393 4.340 0.000 0.000 0.211 140 L C 2.409 179.024 176.870 -0.425 0.000 1.107 140 L CA 1.423 55.874 54.840 -0.649 0.000 0.783 140 L CB -1.424 40.093 42.059 -0.903 0.000 0.919 140 L HN -0.111 nan 8.230 nan 0.000 0.442 141 A N -1.195 121.261 122.820 -0.607 0.000 1.854 141 A HA -0.101 4.219 4.320 0.000 0.000 0.214 141 A C 2.220 179.548 177.584 -0.426 0.000 1.192 141 A CA 1.755 53.252 52.037 -0.900 0.000 0.611 141 A CB -1.045 17.437 19.000 -0.863 0.000 0.832 141 A HN 0.214 nan 8.150 nan 0.000 0.442 142 V N 0.555 120.316 119.914 -0.254 0.000 2.252 142 V HA -0.313 3.807 4.120 0.000 0.000 0.249 142 V C 2.578 178.633 176.094 -0.065 0.000 1.056 142 V CA 2.166 64.405 62.300 -0.101 0.000 1.022 142 V CB -0.918 30.904 31.823 -0.001 0.000 0.641 142 V HN 0.570 nan 8.190 nan 0.000 0.445 143 L N -0.328 120.843 121.223 -0.085 0.000 2.187 143 L HA -0.143 4.197 4.340 0.000 0.000 0.213 143 L C 2.247 179.089 176.870 -0.047 0.000 1.100 143 L CA 1.475 56.287 54.840 -0.046 0.000 0.765 143 L CB -0.483 41.532 42.059 -0.074 0.000 0.904 143 L HN 0.284 nan 8.230 nan 0.000 0.437 144 S N -0.655 114.990 115.700 -0.093 0.000 2.593 144 S HA 0.184 4.654 4.470 0.000 0.000 0.217 144 S C 1.242 175.808 174.600 -0.056 0.000 0.966 144 S CA 0.623 58.797 58.200 -0.043 0.000 0.914 144 S CB 0.309 63.520 63.200 0.019 0.000 0.776 144 S HN 0.652 nan 8.310 nan 0.000 0.523 145 G N 1.490 110.245 108.800 -0.075 0.000 2.149 145 G HA2 -0.202 3.758 3.960 0.000 0.000 0.235 145 G HA3 -0.202 3.758 3.960 0.000 0.000 0.235 145 G C -0.251 174.597 174.900 -0.087 0.000 1.018 145 G CA -0.172 44.892 45.100 -0.060 0.000 0.728 145 G HN 0.451 nan 8.290 nan 0.000 0.508 146 L N -0.477 120.654 121.223 -0.153 0.000 2.365 146 L HA 0.791 5.131 4.340 0.000 0.000 0.273 146 L C 0.890 177.670 176.870 -0.150 0.000 1.000 146 L CA -0.212 54.530 54.840 -0.163 0.000 0.819 146 L CB 1.762 43.669 42.059 -0.253 0.000 1.284 146 L HN 1.123 nan 8.230 nan 0.000 0.418 147 G N 0.732 109.474 108.800 -0.096 0.000 2.352 147 G HA2 -0.174 3.786 3.960 0.000 0.000 0.324 147 G HA3 -0.174 3.786 3.960 0.000 0.000 0.324 147 G C -0.899 173.998 174.900 -0.004 0.000 1.249 147 G CA -0.701 44.366 45.100 -0.054 0.000 1.053 147 G HN 0.830 nan 8.290 nan 0.000 0.492 148 H N 2.865 121.901 119.070 -0.056 0.000 3.094 148 H HA 0.282 4.838 4.556 -0.000 0.000 0.320 148 H C -0.314 174.988 175.328 -0.045 0.000 1.000 148 H CA 0.275 56.298 56.048 -0.042 0.000 1.413 148 H CB 1.271 31.014 29.762 -0.030 0.000 1.405 148 H HN 0.274 nan 8.280 nan 0.000 0.586 149 P HA -0.164 nan 4.420 nan 0.000 0.221 149 P C 1.296 178.644 177.300 0.080 0.000 1.150 149 P CA 0.826 63.907 63.100 -0.031 0.000 0.800 149 P CB 0.397 32.018 31.700 -0.130 0.000 0.787 150 R N -0.032 120.669 120.500 0.334 0.000 2.105 150 R HA -0.037 4.303 4.340 0.000 0.000 0.239 150 R C 2.455 178.744 176.300 -0.019 0.000 1.135 150 R CA 1.020 57.206 56.100 0.142 0.000 0.967 150 R CB -1.280 29.096 30.300 0.127 0.000 0.861 150 R HN 0.356 nan 8.270 nan 0.000 0.442 151 L N -0.415 120.834 121.223 0.043 0.000 2.071 151 L HA -0.050 4.290 4.340 0.000 0.000 0.201 151 L C 2.502 179.352 176.870 -0.034 0.000 1.076 151 L CA 1.557 56.401 54.840 0.007 0.000 0.755 151 L CB -1.250 40.897 42.059 0.146 0.000 0.915 151 L HN 0.208 nan 8.230 nan 0.000 0.445 152 T N -1.368 113.194 114.554 0.014 0.000 2.803 152 T HA -0.256 4.094 4.350 0.000 0.000 0.269 152 T C 1.554 176.224 174.700 -0.050 0.000 1.052 152 T CA 1.556 63.653 62.100 -0.004 0.000 1.136 152 T CB -0.615 68.243 68.868 -0.018 0.000 0.864 152 T HN 0.602 nan 8.240 nan 0.000 0.467 153 E N 1.764 121.911 120.200 -0.088 0.000 2.268 153 E HA -0.085 4.265 4.350 0.000 0.000 0.195 153 E C 2.028 178.534 176.600 -0.156 0.000 0.995 153 E CA 1.414 57.752 56.400 -0.103 0.000 0.836 153 E CB -0.391 29.254 29.700 -0.092 0.000 0.763 153 E HN 0.669 nan 8.360 nan 0.000 0.491 154 V N -3.823 115.911 119.914 -0.300 0.000 3.612 154 V HA 0.238 4.358 4.120 0.000 0.000 0.268 154 V C 1.023 176.958 176.094 -0.264 0.000 1.365 154 V CA -0.247 61.808 62.300 -0.410 0.000 1.044 154 V CB -0.285 31.099 31.823 -0.732 0.000 0.820 154 V HN 0.088 nan 8.190 nan 0.000 0.444 155 F N 1.200 121.142 119.950 -0.014 0.000 2.746 155 F HA 0.475 5.003 4.527 0.000 0.000 0.313 155 F C 1.269 177.051 175.800 -0.031 0.000 1.095 155 F CA -1.250 56.737 58.000 -0.021 0.000 1.224 155 F CB -0.157 38.831 39.000 -0.020 0.000 1.060 155 F HN 0.091 nan 8.300 nan 0.000 0.584 156 R N 1.764 122.335 120.500 0.119 0.000 2.486 156 R HA 0.256 4.596 4.340 0.000 0.000 0.303 156 R C 0.349 176.681 176.300 0.053 0.000 0.958 156 R CA 0.974 57.105 56.100 0.053 0.000 1.077 156 R CB 0.297 30.605 30.300 0.013 0.000 0.921 156 R HN 0.191 nan 8.270 nan 0.000 0.406 157 A N 4.097 126.939 122.820 0.038 0.000 2.701 157 A HA 0.249 4.569 4.320 0.000 0.000 0.241 157 A C -0.579 177.016 177.584 0.018 0.000 1.231 157 A CA 0.074 52.128 52.037 0.028 0.000 1.003 157 A CB 0.867 19.882 19.000 0.025 0.000 1.281 157 A HN 0.507 nan 8.150 nan 0.000 0.600 158 V N 0.037 119.962 119.914 0.018 0.000 3.012 158 V HA 0.500 4.620 4.120 0.000 0.000 0.307 158 V C -2.069 174.045 176.094 0.033 0.000 1.166 158 V CA -0.691 61.626 62.300 0.028 0.000 0.974 158 V CB 2.138 33.983 31.823 0.037 0.000 1.040 158 V HN 0.266 nan 8.190 nan 0.000 0.428 159 D N 6.628 127.052 120.400 0.040 0.000 2.312 159 D HA 0.376 5.016 4.640 0.000 0.000 0.252 159 D C -1.416 174.920 176.300 0.061 0.000 1.150 159 D CA -1.912 52.113 54.000 0.043 0.000 0.870 159 D CB 2.073 42.895 40.800 0.036 0.000 1.153 159 D HN 0.404 nan 8.370 nan 0.000 0.457 160 P HA -0.155 nan 4.420 nan 0.000 0.221 160 P C 0.671 178.021 177.300 0.083 0.000 1.145 160 P CA 0.778 63.930 63.100 0.086 0.000 0.795 160 P CB 0.425 32.194 31.700 0.115 0.000 0.775 161 K N -0.160 120.288 120.400 0.080 0.000 2.555 161 K HA -0.028 4.292 4.320 0.000 0.000 0.193 161 K C 0.786 177.474 176.600 0.147 0.000 1.032 161 K CA 0.734 57.084 56.287 0.106 0.000 1.004 161 K CB -0.356 32.174 32.500 0.050 0.000 0.804 161 K HN 0.087 nan 8.250 nan 0.000 0.496 162 D N -0.210 120.263 120.400 0.123 0.000 2.501 162 D HA 0.087 4.727 4.640 0.000 0.000 0.226 162 D C -0.704 175.693 176.300 0.161 0.000 1.198 162 D CA 0.062 54.143 54.000 0.134 0.000 0.830 162 D CB 0.640 41.492 40.800 0.087 0.000 1.014 162 D HN -0.197 nan 8.370 nan 0.000 0.496 163 V N 0.428 120.436 119.914 0.157 0.000 2.769 163 V HA 0.552 4.672 4.120 0.000 0.000 0.312 163 V C -0.180 175.955 176.094 0.068 0.000 1.061 163 V CA -0.823 61.548 62.300 0.118 0.000 0.931 163 V CB 2.979 34.842 31.823 0.067 0.000 1.010 163 V HN -0.214 nan 8.190 nan 0.000 0.433 164 V N 4.722 124.694 119.914 0.096 0.000 2.612 164 V HA 0.461 4.581 4.120 0.000 0.000 0.301 164 V C -0.577 175.607 176.094 0.150 0.000 1.059 164 V CA -0.428 61.910 62.300 0.062 0.000 0.886 164 V CB 1.766 33.657 31.823 0.114 0.000 1.007 164 V HN 0.640 nan 8.190 nan 0.000 0.426 165 L N 4.534 125.816 121.223 0.099 0.000 2.357 165 L HA 0.771 5.111 4.340 0.000 0.000 0.273 165 L C -0.701 176.303 176.870 0.224 0.000 1.080 165 L CA -0.626 54.320 54.840 0.176 0.000 0.803 165 L CB 1.874 43.976 42.059 0.072 0.000 1.174 165 L HN 0.422 nan 8.230 nan 0.000 0.443 166 V N 1.353 121.398 119.914 0.219 0.000 2.612 166 V HA 0.557 4.677 4.120 0.000 0.000 0.301 166 V C 0.459 176.630 176.094 0.127 0.000 1.059 166 V CA 0.110 62.520 62.300 0.183 0.000 0.886 166 V CB 1.398 33.292 31.823 0.118 0.000 1.007 166 V HN 0.959 nan 8.190 nan 0.000 0.426 167 G N 3.756 112.622 108.800 0.109 0.000 2.176 167 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 167 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 167 G C 0.133 175.071 174.900 0.062 0.000 0.986 167 G CA -0.040 45.103 45.100 0.071 0.000 0.643 167 G HN 0.871 nan 8.290 nan 0.000 0.522 168 V N 1.485 121.445 119.914 0.077 0.000 2.673 168 V HA 0.383 4.503 4.120 0.000 0.000 0.303 168 V C 1.496 177.591 176.094 0.002 0.000 1.046 168 V CA 1.424 63.748 62.300 0.039 0.000 1.126 168 V CB 1.076 32.926 31.823 0.045 0.000 0.934 168 V HN 0.713 nan 8.190 nan 0.000 0.487 169 R N 1.585 122.051 120.500 -0.056 0.000 2.496 169 R HA 0.361 4.701 4.340 0.000 0.000 0.369 169 R C 0.030 176.279 176.300 -0.085 0.000 0.896 169 R CA -0.108 55.963 56.100 -0.049 0.000 1.147 169 R CB 0.636 30.916 30.300 -0.035 0.000 1.697 169 R HN 0.514 nan 8.270 nan 0.000 0.518 170 S N 1.172 116.788 115.700 -0.140 0.000 2.653 170 S HA 0.495 4.965 4.470 0.000 0.000 0.268 170 S C -1.209 173.360 174.600 -0.051 0.000 1.153 170 S CA -0.629 57.500 58.200 -0.118 0.000 1.036 170 S CB 0.832 63.911 63.200 -0.203 0.000 1.103 170 S HN 0.267 nan 8.310 nan 0.000 0.466 171 L N 2.923 124.149 121.223 0.006 0.000 2.303 171 L HA 0.700 5.040 4.340 0.000 0.000 0.266 171 L C -0.505 176.399 176.870 0.057 0.000 1.011 171 L CA -1.069 53.795 54.840 0.040 0.000 0.818 171 L CB 1.771 43.836 42.059 0.010 0.000 1.326 171 L HN 0.542 nan 8.230 nan 0.000 0.435 172 D N 0.547 120.989 120.400 0.070 0.000 2.198 172 D HA 0.261 4.901 4.640 0.000 0.000 0.247 172 D C -1.816 174.511 176.300 0.044 0.000 1.010 172 D CA -1.396 52.641 54.000 0.062 0.000 0.880 172 D CB 2.313 43.158 40.800 0.075 0.000 1.209 172 D HN 0.150 nan 8.370 nan 0.000 0.451 173 P HA -0.157 nan 4.420 nan 0.000 0.215 173 P C 1.354 178.670 177.300 0.027 0.000 1.163 173 P CA 1.550 64.664 63.100 0.023 0.000 0.894 173 P CB 0.249 31.961 31.700 0.020 0.000 0.791 174 G N -0.690 108.131 108.800 0.035 0.000 2.408 174 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 174 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 174 G C 1.543 176.483 174.900 0.066 0.000 1.150 174 G CA 0.545 45.669 45.100 0.041 0.000 0.776 174 G HN 0.275 nan 8.290 nan 0.000 0.542 175 E N 0.369 120.617 120.200 0.080 0.000 2.058 175 E HA -0.147 4.203 4.350 0.000 0.000 0.194 175 E C 2.537 179.178 176.600 0.070 0.000 0.997 175 E CA 1.106 57.581 56.400 0.124 0.000 0.801 175 E CB -0.016 29.752 29.700 0.113 0.000 0.746 175 E HN 0.402 nan 8.360 nan 0.000 0.450 176 K N 0.228 120.643 120.400 0.024 0.000 2.032 176 K HA -0.155 4.165 4.320 0.000 0.000 0.209 176 K C 2.261 178.854 176.600 -0.011 0.000 1.048 176 K CA 1.050 57.327 56.287 -0.016 0.000 0.927 176 K CB -0.220 32.270 32.500 -0.016 0.000 0.712 176 K HN 0.054 nan 8.250 nan 0.000 0.441 177 R N 1.007 121.516 120.500 0.014 0.000 2.094 177 R HA -0.125 4.215 4.340 0.000 0.000 0.239 177 R C 2.517 178.841 176.300 0.040 0.000 1.137 177 R CA 1.503 57.614 56.100 0.019 0.000 0.943 177 R CB -0.669 29.646 30.300 0.024 0.000 0.850 177 R HN 0.180 nan 8.270 nan 0.000 0.433 178 L N 0.672 121.952 121.223 0.095 0.000 2.012 178 L HA -0.224 4.116 4.340 0.000 0.000 0.210 178 L C 2.537 179.508 176.870 0.168 0.000 1.073 178 L CA 1.326 56.282 54.840 0.193 0.000 0.748 178 L CB -0.545 41.715 42.059 0.335 0.000 0.891 178 L HN 0.236 nan 8.230 nan 0.000 0.431 179 L N -0.429 120.779 121.223 -0.026 0.000 2.127 179 L HA -0.242 4.098 4.340 0.000 0.000 0.211 179 L C 2.638 179.406 176.870 -0.170 0.000 1.089 179 L CA 1.357 55.994 54.840 -0.338 0.000 0.757 179 L CB -0.331 41.473 42.059 -0.425 0.000 0.899 179 L HN 0.239 nan 8.230 nan 0.000 0.434 180 K N -0.159 120.192 120.400 -0.082 0.000 2.021 180 K HA -0.127 4.193 4.320 0.000 0.000 0.205 180 K C 2.016 178.602 176.600 -0.025 0.000 1.047 180 K CA 1.013 57.266 56.287 -0.057 0.000 0.943 180 K CB 0.037 32.512 32.500 -0.042 0.000 0.725 180 K HN 0.185 nan 8.250 nan 0.000 0.439 181 E N 0.171 120.373 120.200 0.004 0.000 2.086 181 E HA -0.259 4.091 4.350 0.000 0.000 0.200 181 E C 1.877 178.491 176.600 0.024 0.000 1.012 181 E CA 1.478 57.889 56.400 0.018 0.000 0.812 181 E CB -0.129 29.591 29.700 0.034 0.000 0.743 181 E HN 0.364 nan 8.360 nan 0.000 0.453 182 A N -0.083 122.764 122.820 0.045 0.000 1.969 182 A HA 0.026 4.347 4.320 0.000 0.000 0.218 182 A C 1.879 179.474 177.584 0.017 0.000 1.169 182 A CA 1.392 53.465 52.037 0.059 0.000 0.635 182 A CB -0.531 18.562 19.000 0.156 0.000 0.810 182 A HN 0.425 nan 8.150 nan 0.000 0.445 183 G N -1.714 107.070 108.800 -0.026 0.000 2.142 183 G HA2 -0.123 3.837 3.960 0.000 0.000 0.225 183 G HA3 -0.123 3.837 3.960 0.000 0.000 0.225 183 G C -0.032 174.839 174.900 -0.048 0.000 1.015 183 G CA -0.026 45.058 45.100 -0.027 0.000 0.716 183 G HN 0.948 nan 8.290 nan 0.000 0.508 184 V N 0.500 120.336 119.914 -0.130 0.000 2.488 184 V HA 0.507 4.627 4.120 0.000 0.000 0.277 184 V C 1.080 177.037 176.094 -0.227 0.000 1.046 184 V CA -0.692 61.500 62.300 -0.181 0.000 0.986 184 V CB 1.315 32.935 31.823 -0.339 0.000 0.989 184 V HN 0.525 nan 8.190 nan 0.000 0.475 185 R N 4.712 125.054 120.500 -0.263 0.000 2.370 185 R HA 0.355 4.695 4.340 0.000 0.000 0.309 185 R C -1.030 175.030 176.300 -0.401 0.000 1.059 185 R CA 0.211 56.069 56.100 -0.405 0.000 0.981 185 R CB 0.296 30.200 30.300 -0.659 0.000 0.972 185 R HN 0.523 nan 8.270 nan 0.000 0.437 186 V N 6.889 126.539 119.914 -0.441 0.000 2.444 186 V HA 0.301 4.421 4.120 0.000 0.000 0.294 186 V C -1.018 174.832 176.094 -0.407 0.000 1.022 186 V CA -0.700 61.404 62.300 -0.327 0.000 0.850 186 V CB 1.393 33.083 31.823 -0.222 0.000 0.992 186 V HN 0.643 nan 8.190 nan 0.000 0.426 187 Y N 3.243 123.526 120.300 -0.027 0.000 2.880 187 Y HA 0.372 4.922 4.550 -0.000 0.000 0.329 187 Y C 1.351 177.259 175.900 0.013 0.000 1.156 187 Y CA -0.657 57.440 58.100 -0.005 0.000 1.348 187 Y CB 0.856 39.313 38.460 -0.004 0.000 1.280 187 Y HN 0.791 nan 8.280 nan 0.000 0.516 188 T N -1.544 113.079 114.554 0.114 0.000 2.766 188 T HA 0.029 4.379 4.350 0.000 0.000 0.295 188 T C 1.601 176.373 174.700 0.120 0.000 1.024 188 T CA -0.786 61.371 62.100 0.095 0.000 1.018 188 T CB 0.726 69.629 68.868 0.059 0.000 1.002 188 T HN 0.436 nan 8.240 nan 0.000 0.532 189 M N 0.585 120.238 119.600 0.088 0.000 2.255 189 M HA -0.154 4.326 4.480 0.000 0.000 0.259 189 M C 2.092 178.442 176.300 0.083 0.000 1.071 189 M CA 1.629 56.972 55.300 0.072 0.000 1.074 189 M CB -1.778 30.852 32.600 0.049 0.000 1.384 189 M HN 0.870 nan 8.290 nan 0.000 0.415 190 H N 0.394 119.481 119.070 0.029 0.000 2.357 190 H HA -0.132 4.424 4.556 0.000 0.000 0.301 190 H C 1.419 176.772 175.328 0.042 0.000 1.082 190 H CA 1.857 57.921 56.048 0.027 0.000 1.342 190 H CB 0.294 30.067 29.762 0.017 0.000 1.389 190 H HN 0.273 nan 8.280 nan 0.000 0.511 191 E N 0.158 120.443 120.200 0.142 0.000 2.106 191 E HA -0.080 4.270 4.350 0.000 0.000 0.192 191 E C 2.602 179.225 176.600 0.038 0.000 0.984 191 E CA 0.918 57.394 56.400 0.127 0.000 0.806 191 E CB -0.155 29.729 29.700 0.306 0.000 0.750 191 E HN 0.270 nan 8.360 nan 0.000 0.458 192 V N 1.520 121.457 119.914 0.038 0.000 2.343 192 V HA -0.241 3.880 4.120 0.000 0.000 0.247 192 V C 1.457 177.526 176.094 -0.041 0.000 1.051 192 V CA 1.978 64.274 62.300 -0.006 0.000 1.036 192 V CB -0.479 31.349 31.823 0.009 0.000 0.654 192 V HN 0.195 nan 8.190 nan 0.000 0.451 193 D N -0.457 119.904 120.400 -0.066 0.000 2.178 193 D HA -0.088 4.552 4.640 0.000 0.000 0.202 193 D C 2.415 178.648 176.300 -0.112 0.000 0.974 193 D CA 0.902 54.850 54.000 -0.087 0.000 0.841 193 D CB -0.177 40.562 40.800 -0.103 0.000 0.953 193 D HN 0.317 nan 8.370 nan 0.000 0.478 194 R N -0.132 120.273 120.500 -0.159 0.000 2.066 194 R HA 0.114 4.454 4.340 0.000 0.000 0.224 194 R C 2.346 178.609 176.300 -0.063 0.000 1.122 194 R CA 0.498 56.519 56.100 -0.133 0.000 0.974 194 R CB -0.099 30.097 30.300 -0.172 0.000 0.871 194 R HN 0.229 nan 8.270 nan 0.000 0.435 195 L N -0.967 120.228 121.223 -0.046 0.000 2.253 195 L HA 0.239 4.579 4.340 0.000 0.000 0.205 195 L C 0.814 177.657 176.870 -0.044 0.000 1.078 195 L CA 0.425 55.246 54.840 -0.032 0.000 0.805 195 L CB -0.223 41.822 42.059 -0.022 0.000 0.963 195 L HN 0.307 nan 8.230 nan 0.000 0.459 196 G N -0.323 108.446 108.800 -0.051 0.000 2.879 196 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 196 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 196 G C 0.275 175.135 174.900 -0.067 0.000 1.115 196 G CA -0.415 44.656 45.100 -0.048 0.000 0.770 196 G HN -0.177 nan 8.290 nan 0.000 0.601 197 V N 2.158 122.035 119.914 -0.061 0.000 2.363 197 V HA -0.267 3.853 4.120 0.000 0.000 0.254 197 V C 3.395 179.441 176.094 -0.079 0.000 1.074 197 V CA 3.656 65.911 62.300 -0.076 0.000 1.069 197 V CB -1.354 30.438 31.823 -0.052 0.000 0.659 197 V HN 1.840 nan 8.190 nan 0.000 0.455 198 A N -0.038 122.749 122.820 -0.055 0.000 1.859 198 A HA -0.318 4.002 4.320 0.000 0.000 0.217 198 A C 2.415 179.963 177.584 -0.060 0.000 1.198 198 A CA 2.447 54.456 52.037 -0.046 0.000 0.629 198 A CB -0.655 18.328 19.000 -0.029 0.000 0.830 198 A HN 0.518 nan 8.150 nan 0.000 0.446 199 R N -0.503 119.959 120.500 -0.063 0.000 2.081 199 R HA -0.055 4.285 4.340 0.000 0.000 0.235 199 R C 2.043 178.271 176.300 -0.119 0.000 1.131 199 R CA 1.618 57.679 56.100 -0.065 0.000 0.960 199 R CB -0.408 29.863 30.300 -0.047 0.000 0.856 199 R HN 0.554 nan 8.270 nan 0.000 0.436 200 I N 0.830 121.283 120.570 -0.196 0.000 2.264 200 I HA -0.278 3.892 4.170 0.000 0.000 0.248 200 I C 2.467 178.394 176.117 -0.317 0.000 1.111 200 I CA 1.360 62.414 61.300 -0.410 0.000 1.382 200 I CB -0.295 37.400 38.000 -0.508 0.000 1.060 200 I HN 0.346 nan 8.210 nan 0.000 0.418 201 A N 0.311 123.025 122.820 -0.176 0.000 1.930 201 A HA -0.179 4.141 4.320 0.000 0.000 0.217 201 A C 2.194 179.743 177.584 -0.058 0.000 1.175 201 A CA 1.321 53.297 52.037 -0.102 0.000 0.627 201 A CB -0.393 18.567 19.000 -0.067 0.000 0.815 201 A HN 0.381 nan 8.150 nan 0.000 0.443 202 E N 0.592 120.762 120.200 -0.051 0.000 2.023 202 E HA -0.235 4.115 4.350 0.000 0.000 0.196 202 E C 1.817 178.421 176.600 0.006 0.000 1.003 202 E CA 1.610 58.000 56.400 -0.016 0.000 0.809 202 E CB -0.633 29.058 29.700 -0.014 0.000 0.755 202 E HN 0.788 nan 8.360 nan 0.000 0.449 203 E N 0.799 120.996 120.200 -0.006 0.000 2.160 203 E HA -0.121 4.229 4.350 0.000 0.000 0.195 203 E C 2.273 178.939 176.600 0.111 0.000 0.991 203 E CA 0.919 57.354 56.400 0.059 0.000 0.810 203 E CB -0.110 29.632 29.700 0.070 0.000 0.742 203 E HN 0.047 nan 8.360 nan 0.000 0.466 204 V N 1.540 121.483 119.914 0.049 0.000 2.515 204 V HA -0.201 3.920 4.120 0.000 0.000 0.250 204 V C 2.189 178.358 176.094 0.126 0.000 1.058 204 V CA 1.221 63.588 62.300 0.111 0.000 1.064 204 V CB -0.301 31.554 31.823 0.054 0.000 0.675 204 V HN 0.273 nan 8.190 nan 0.000 0.461 205 L N -0.536 120.735 121.223 0.080 0.000 2.179 205 L HA -0.086 4.254 4.340 0.000 0.000 0.208 205 L C 2.521 179.441 176.870 0.083 0.000 1.096 205 L CA 1.131 56.016 54.840 0.074 0.000 0.779 205 L CB -0.398 41.688 42.059 0.045 0.000 0.922 205 L HN 0.262 nan 8.230 nan 0.000 0.443 206 K N -0.073 120.382 120.400 0.091 0.000 2.076 206 K HA -0.204 4.116 4.320 0.000 0.000 0.204 206 K C 2.108 178.771 176.600 0.106 0.000 1.051 206 K CA 1.409 57.746 56.287 0.083 0.000 0.949 206 K CB -0.294 32.252 32.500 0.078 0.000 0.726 206 K HN 0.205 nan 8.250 nan 0.000 0.443 207 H N -0.572 118.537 119.070 0.065 0.000 2.456 207 H HA 0.070 4.626 4.556 0.000 0.000 0.296 207 H C 0.566 175.930 175.328 0.060 0.000 1.079 207 H CA 1.597 57.686 56.048 0.068 0.000 1.322 207 H CB 0.187 30.007 29.762 0.096 0.000 1.388 207 H HN 0.114 nan 8.280 nan 0.000 0.538 208 L N 2.027 123.347 121.223 0.162 0.000 3.017 208 L HA 0.132 4.472 4.340 0.000 0.000 0.255 208 L C 0.048 176.957 176.870 0.064 0.000 1.247 208 L CA -0.364 54.543 54.840 0.111 0.000 1.038 208 L CB 0.013 42.166 42.059 0.156 0.000 1.380 208 L HN 0.389 nan 8.230 nan 0.000 0.548 209 Q N 0.296 120.121 119.800 0.040 0.000 2.283 209 Q HA 0.163 4.504 4.340 0.000 0.000 0.301 209 Q C 1.056 177.071 176.000 0.024 0.000 1.063 209 Q CA 0.902 56.723 55.803 0.030 0.000 0.952 209 Q CB 0.468 29.217 28.738 0.018 0.000 1.166 209 Q HN 0.361 nan 8.270 nan 0.000 0.381 210 G N 2.410 111.227 108.800 0.029 0.000 2.284 210 G HA2 -0.279 3.681 3.960 0.000 0.000 0.247 210 G HA3 -0.279 3.681 3.960 0.000 0.000 0.247 210 G C 0.046 174.966 174.900 0.035 0.000 1.012 210 G CA 0.203 45.319 45.100 0.027 0.000 0.618 210 G HN 0.563 nan 8.290 nan 0.000 0.521 211 L N 1.357 122.606 121.223 0.043 0.000 2.379 211 L HA 0.542 4.883 4.340 0.000 0.000 0.269 211 L C -2.151 174.757 176.870 0.063 0.000 1.084 211 L CA -2.309 52.562 54.840 0.052 0.000 0.802 211 L CB 1.172 43.266 42.059 0.058 0.000 1.175 211 L HN -0.119 nan 8.230 nan 0.000 0.448 212 P HA 0.250 nan 4.420 nan 0.000 0.275 212 P C -1.005 176.349 177.300 0.090 0.000 1.227 212 P CA -0.118 63.026 63.100 0.074 0.000 0.781 212 P CB 0.662 32.402 31.700 0.066 0.000 0.906 213 L N 3.136 124.417 121.223 0.097 0.000 2.322 213 L HA 0.423 4.763 4.340 0.000 0.000 0.279 213 L C 0.530 177.468 176.870 0.112 0.000 1.036 213 L CA -0.659 54.248 54.840 0.112 0.000 0.807 213 L CB 1.060 43.178 42.059 0.098 0.000 1.226 213 L HN 0.491 nan 8.230 nan 0.000 0.433 214 H N 3.334 122.437 119.070 0.055 0.000 2.638 214 H HA 0.374 4.930 4.556 0.000 0.000 0.317 214 H C -1.493 173.865 175.328 0.051 0.000 1.006 214 H CA -0.511 55.552 56.048 0.025 0.000 1.222 214 H CB 1.647 31.424 29.762 0.024 0.000 1.419 214 H HN 0.268 nan 8.280 nan 0.000 0.489 215 V N 4.754 124.417 119.914 -0.418 0.000 2.432 215 V HA 0.128 4.248 4.120 0.000 0.000 0.275 215 V C 0.542 176.453 176.094 -0.305 0.000 1.043 215 V CA -0.303 61.864 62.300 -0.222 0.000 0.925 215 V CB 1.231 32.985 31.823 -0.115 0.000 0.985 215 V HN 0.767 nan 8.190 nan 0.000 0.466 216 S N 5.571 121.188 115.700 -0.138 0.000 2.530 216 S HA 0.644 5.114 4.470 0.000 0.000 0.322 216 S C -0.992 173.406 174.600 -0.335 0.000 1.085 216 S CA -0.562 57.496 58.200 -0.237 0.000 1.096 216 S CB 0.860 63.819 63.200 -0.401 0.000 0.988 216 S HN 0.578 nan 8.310 nan 0.000 0.466 217 L N 5.356 126.395 121.223 -0.308 0.000 2.294 217 L HA 0.592 4.932 4.340 0.000 0.000 0.283 217 L C -0.653 175.996 176.870 -0.369 0.000 1.015 217 L CA -0.221 54.447 54.840 -0.286 0.000 0.831 217 L CB 1.390 43.333 42.059 -0.194 0.000 1.217 217 L HN 0.576 nan 8.230 nan 0.000 0.420 218 D N 3.513 123.677 120.400 -0.393 0.000 2.225 218 D HA 0.322 4.962 4.640 0.000 0.000 0.248 218 D C 0.794 176.972 176.300 -0.202 0.000 1.096 218 D CA 0.323 54.077 54.000 -0.411 0.000 0.863 218 D CB 2.322 42.934 40.800 -0.313 0.000 1.156 218 D HN 0.738 nan 8.370 nan 0.000 0.450 219 A N 3.578 126.295 122.820 -0.171 0.000 2.067 219 A HA -0.201 4.119 4.320 0.000 0.000 0.219 219 A C 1.447 179.001 177.584 -0.050 0.000 1.158 219 A CA 1.520 53.497 52.037 -0.100 0.000 0.661 219 A CB -0.354 18.594 19.000 -0.086 0.000 0.801 219 A HN 0.700 nan 8.150 nan 0.000 0.452 220 D N -0.536 119.847 120.400 -0.028 0.000 2.403 220 D HA -0.092 4.549 4.640 0.000 0.000 0.227 220 D C 1.175 177.506 176.300 0.052 0.000 0.995 220 D CA 0.936 54.963 54.000 0.045 0.000 0.928 220 D CB -0.562 40.319 40.800 0.135 0.000 0.887 220 D HN 0.200 nan 8.370 nan 0.000 0.529 221 V N -0.381 119.542 119.914 0.015 0.000 3.306 221 V HA 0.134 4.254 4.120 0.000 0.000 0.264 221 V C 0.557 176.654 176.094 0.005 0.000 1.149 221 V CA 0.255 62.563 62.300 0.013 0.000 1.143 221 V CB -0.317 31.501 31.823 -0.009 0.000 0.767 221 V HN 0.196 nan 8.190 nan 0.000 0.476 222 L N 1.213 122.437 121.223 0.001 0.000 2.307 222 L HA 0.413 4.753 4.340 0.000 0.000 0.282 222 L C 0.282 177.165 176.870 0.022 0.000 1.051 222 L CA -0.486 54.360 54.840 0.010 0.000 0.804 222 L CB 1.000 43.064 42.059 0.008 0.000 1.197 222 L HN 0.121 nan 8.230 nan 0.000 0.431 223 D N 4.281 124.697 120.400 0.027 0.000 2.648 223 D HA -0.065 4.575 4.640 0.000 0.000 0.229 223 D C -1.692 174.624 176.300 0.027 0.000 1.119 223 D CA -0.757 53.260 54.000 0.028 0.000 0.850 223 D CB 1.579 42.397 40.800 0.030 0.000 1.169 223 D HN 0.290 nan 8.370 nan 0.000 0.489 224 P HA -0.123 nan 4.420 nan 0.000 0.218 224 P C 1.377 178.688 177.300 0.018 0.000 1.146 224 P CA 0.983 64.096 63.100 0.022 0.000 0.813 224 P CB 0.157 31.871 31.700 0.024 0.000 0.778 225 T N -0.987 113.579 114.554 0.018 0.000 2.635 225 T HA -0.171 4.179 4.350 0.000 0.000 0.267 225 T C 1.610 176.318 174.700 0.014 0.000 1.040 225 T CA 1.230 63.339 62.100 0.014 0.000 1.156 225 T CB -0.713 68.164 68.868 0.015 0.000 0.863 225 T HN -0.078 nan 8.240 nan 0.000 0.430 226 L N 0.286 121.524 121.223 0.024 0.000 2.023 226 L HA 0.319 4.659 4.340 0.000 0.000 0.205 226 L C 1.212 178.100 176.870 0.030 0.000 1.073 226 L CA 1.375 56.235 54.840 0.033 0.000 0.745 226 L CB -0.397 41.700 42.059 0.064 0.000 0.900 226 L HN 0.246 nan 8.230 nan 0.000 0.435 227 A N -0.765 122.071 122.820 0.027 0.000 2.709 227 A HA 0.492 4.812 4.320 0.000 0.000 0.332 227 A C -1.919 175.671 177.584 0.010 0.000 1.241 227 A CA -0.957 51.091 52.037 0.018 0.000 0.782 227 A CB 0.136 19.146 19.000 0.016 0.000 1.109 227 A HN 0.142 nan 8.150 nan 0.000 0.472 228 P HA -0.044 nan 4.420 nan 0.000 0.229 228 P C 0.943 178.242 177.300 -0.003 0.000 1.160 228 P CA 1.009 64.111 63.100 0.003 0.000 0.777 228 P CB 0.204 31.905 31.700 0.001 0.000 0.814 229 G N 1.247 110.043 108.800 -0.007 0.000 3.209 229 G HA2 0.429 4.389 3.960 0.000 0.000 0.274 229 G HA3 0.429 4.389 3.960 0.000 0.000 0.274 229 G C -0.047 174.838 174.900 -0.025 0.000 0.850 229 G CA -0.127 44.963 45.100 -0.016 0.000 1.907 229 G HN 0.239 nan 8.290 nan 0.000 0.591 230 V N -1.415 118.486 119.914 -0.023 0.000 3.147 230 V HA 0.846 4.967 4.120 0.000 0.000 0.306 230 V C 1.015 177.087 176.094 -0.035 0.000 1.209 230 V CA -0.197 62.083 62.300 -0.035 0.000 1.023 230 V CB 1.361 33.170 31.823 -0.022 0.000 1.059 230 V HN 0.319 nan 8.190 nan 0.000 0.435 231 G N 0.611 109.373 108.800 -0.063 0.000 2.448 231 G HA2 0.175 4.135 3.960 0.000 0.000 0.218 231 G HA3 0.175 4.135 3.960 0.000 0.000 0.218 231 G C 0.600 175.475 174.900 -0.041 0.000 1.135 231 G CA 1.194 46.252 45.100 -0.070 0.000 0.784 231 G HN 1.118 nan 8.290 nan 0.000 0.543 232 T N 1.954 116.495 114.554 -0.022 0.000 3.658 232 T HA 0.342 4.692 4.350 0.000 0.000 0.245 232 T C -2.854 171.922 174.700 0.127 0.000 1.292 232 T CA -1.017 61.104 62.100 0.036 0.000 1.598 232 T CB 1.802 70.638 68.868 -0.053 0.000 0.861 232 T HN 0.072 nan 8.240 nan 0.000 0.663 233 P HA 0.138 nan 4.420 nan 0.000 0.261 233 P C -0.660 176.695 177.300 0.091 0.000 1.173 233 P CA 0.021 63.167 63.100 0.076 0.000 0.760 233 P CB 0.810 32.536 31.700 0.044 0.000 0.783 234 V N 5.675 125.636 119.914 0.078 0.000 2.462 234 V HA 0.233 4.353 4.120 0.000 0.000 0.288 234 V C -2.023 174.088 176.094 0.028 0.000 1.020 234 V CA -2.063 60.267 62.300 0.050 0.000 0.857 234 V CB 1.482 33.313 31.823 0.014 0.000 1.013 234 V HN 0.521 nan 8.190 nan 0.000 0.431 235 P HA 0.032 nan 4.420 nan 0.000 0.266 235 P C 0.827 178.137 177.300 0.017 0.000 1.180 235 P CA 1.496 64.609 63.100 0.021 0.000 0.765 235 P CB 0.572 32.285 31.700 0.021 0.000 0.806 236 G N 1.098 109.909 108.800 0.018 0.000 2.204 236 G HA2 -0.043 3.917 3.960 0.000 0.000 0.244 236 G HA3 -0.043 3.917 3.960 0.000 0.000 0.244 236 G C 0.395 175.306 174.900 0.017 0.000 1.062 236 G CA -0.285 44.826 45.100 0.018 0.000 0.798 236 G HN 0.890 nan 8.290 nan 0.000 0.496 237 G N -1.234 107.577 108.800 0.019 0.000 2.537 237 G HA2 0.708 4.668 3.960 0.000 0.000 0.297 237 G HA3 0.708 4.668 3.960 0.000 0.000 0.297 237 G C 0.574 175.485 174.900 0.019 0.000 1.310 237 G CA -1.122 43.989 45.100 0.018 0.000 1.027 237 G HN 0.647 nan 8.290 nan 0.000 0.505 238 L N 0.349 121.581 121.223 0.015 0.000 2.467 238 L HA 0.248 4.588 4.340 0.000 0.000 0.270 238 L C 1.393 178.280 176.870 0.028 0.000 1.205 238 L CA -0.372 54.475 54.840 0.013 0.000 0.828 238 L CB 0.592 42.648 42.059 -0.005 0.000 1.101 238 L HN 0.691 nan 8.230 nan 0.000 0.479 239 T N -2.113 112.465 114.554 0.040 0.000 2.881 239 T HA 0.104 4.454 4.350 0.000 0.000 0.278 239 T C 0.807 175.577 174.700 0.116 0.000 0.982 239 T CA -0.489 61.659 62.100 0.081 0.000 0.989 239 T CB 0.745 69.662 68.868 0.080 0.000 1.058 239 T HN 0.531 nan 8.240 nan 0.000 0.529 240 Y N 1.323 121.649 120.300 0.042 0.000 2.193 240 Y HA -0.181 4.369 4.550 0.000 0.000 0.285 240 Y C 2.621 178.620 175.900 0.165 0.000 1.166 240 Y CA 1.571 59.729 58.100 0.097 0.000 1.181 240 Y CB -0.150 38.371 38.460 0.101 0.000 0.976 240 Y HN 0.597 nan 8.280 nan 0.000 0.520 241 R N -0.179 120.435 120.500 0.190 0.000 2.093 241 R HA -0.068 4.272 4.340 0.000 0.000 0.224 241 R C 2.201 178.515 176.300 0.023 0.000 1.101 241 R CA 1.320 57.474 56.100 0.090 0.000 0.979 241 R CB -0.175 30.194 30.300 0.115 0.000 0.877 241 R HN 0.430 nan 8.270 nan 0.000 0.441 242 E N 0.580 120.791 120.200 0.018 0.000 2.077 242 E HA -0.174 4.176 4.350 0.000 0.000 0.193 242 E C 2.018 178.587 176.600 -0.052 0.000 0.989 242 E CA 1.232 57.624 56.400 -0.012 0.000 0.800 242 E CB -0.060 29.636 29.700 -0.006 0.000 0.746 242 E HN 0.352 nan 8.360 nan 0.000 0.452 243 A N 1.061 123.826 122.820 -0.093 0.000 1.902 243 A HA -0.205 4.115 4.320 0.000 0.000 0.217 243 A C 1.857 179.295 177.584 -0.244 0.000 1.181 243 A CA 1.373 53.302 52.037 -0.181 0.000 0.623 243 A CB -0.671 18.180 19.000 -0.249 0.000 0.818 243 A HN 0.294 nan 8.150 nan 0.000 0.443 244 H N -1.415 117.517 119.070 -0.229 0.000 2.457 244 H HA -0.046 4.510 4.556 0.000 0.000 0.294 244 H C 2.024 177.277 175.328 -0.125 0.000 1.064 244 H CA 1.608 57.526 56.048 -0.217 0.000 1.330 244 H CB -0.034 29.533 29.762 -0.325 0.000 1.395 244 H HN 0.448 nan 8.280 nan 0.000 0.541 245 L N 0.746 121.971 121.223 0.004 0.000 2.095 245 L HA -0.079 4.261 4.340 0.000 0.000 0.204 245 L C 2.336 179.192 176.870 -0.024 0.000 1.080 245 L CA 0.961 55.797 54.840 -0.005 0.000 0.759 245 L CB -0.600 41.455 42.059 -0.008 0.000 0.914 245 L HN 0.088 nan 8.230 nan 0.000 0.439 246 L N -0.785 120.411 121.223 -0.045 0.000 2.079 246 L HA -0.192 4.148 4.340 0.000 0.000 0.210 246 L C 2.238 179.081 176.870 -0.045 0.000 1.081 246 L CA 1.903 56.713 54.840 -0.050 0.000 0.752 246 L CB -0.510 41.512 42.059 -0.061 0.000 0.896 246 L HN 0.260 nan 8.230 nan 0.000 0.433 247 M N -0.786 118.779 119.600 -0.059 0.000 2.156 247 M HA -0.141 4.339 4.480 0.000 0.000 0.264 247 M C 2.195 178.482 176.300 -0.022 0.000 1.067 247 M CA 1.494 56.764 55.300 -0.050 0.000 1.131 247 M CB -1.163 31.389 32.600 -0.079 0.000 1.368 247 M HN 0.354 nan 8.290 nan 0.000 0.416 248 E N 0.510 120.704 120.200 -0.010 0.000 2.085 248 E HA -0.165 4.185 4.350 0.000 0.000 0.194 248 E C 2.045 178.643 176.600 -0.003 0.000 0.994 248 E CA 1.176 57.577 56.400 0.001 0.000 0.801 248 E CB -0.174 29.532 29.700 0.010 0.000 0.743 248 E HN 0.459 nan 8.360 nan 0.000 0.453 249 I N 0.756 121.321 120.570 -0.007 0.000 2.439 249 I HA -0.229 3.941 4.170 0.000 0.000 0.251 249 I C 2.197 178.313 176.117 -0.001 0.000 1.139 249 I CA 0.664 61.960 61.300 -0.007 0.000 1.438 249 I CB -0.064 37.928 38.000 -0.014 0.000 1.085 249 I HN 0.118 nan 8.210 nan 0.000 0.427 250 L N 0.472 121.694 121.223 -0.002 0.000 2.083 250 L HA -0.183 4.157 4.340 0.000 0.000 0.209 250 L C 2.835 179.715 176.870 0.017 0.000 1.083 250 L CA 1.290 56.136 54.840 0.010 0.000 0.752 250 L CB -0.673 41.392 42.059 0.009 0.000 0.899 250 L HN 0.232 nan 8.230 nan 0.000 0.433 251 A N -0.053 122.772 122.820 0.008 0.000 1.933 251 A HA -0.205 4.115 4.320 0.000 0.000 0.218 251 A C 2.097 179.686 177.584 0.009 0.000 1.175 251 A CA 1.423 53.465 52.037 0.008 0.000 0.628 251 A CB -0.405 18.594 19.000 -0.002 0.000 0.814 251 A HN 0.464 nan 8.150 nan 0.000 0.444 252 E N 0.525 120.728 120.200 0.005 0.000 2.171 252 E HA -0.190 4.160 4.350 0.000 0.000 0.197 252 E C 2.201 178.806 176.600 0.009 0.000 0.997 252 E CA 1.455 57.857 56.400 0.003 0.000 0.810 252 E CB -0.262 29.438 29.700 -0.000 0.000 0.738 252 E HN 0.827 nan 8.360 nan 0.000 0.467 253 S N -0.259 115.451 115.700 0.017 0.000 2.447 253 S HA -0.014 4.456 4.470 0.000 0.000 0.233 253 S C 1.882 176.500 174.600 0.030 0.000 1.006 253 S CA 0.624 58.839 58.200 0.025 0.000 0.957 253 S CB -0.229 62.990 63.200 0.033 0.000 0.773 253 S HN 0.407 nan 8.310 nan 0.000 0.507 254 G N 1.707 110.526 108.800 0.032 0.000 2.180 254 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 254 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 254 G C 0.879 175.814 174.900 0.058 0.000 0.989 254 G CA 0.670 45.793 45.100 0.039 0.000 0.692 254 G HN 0.579 nan 8.290 nan 0.000 0.526 255 R N -0.800 119.738 120.500 0.063 0.000 2.312 255 R HA 0.254 4.594 4.340 0.000 0.000 0.205 255 R C 1.103 177.465 176.300 0.102 0.000 0.904 255 R CA 0.144 56.289 56.100 0.075 0.000 1.052 255 R CB 0.508 30.847 30.300 0.064 0.000 1.014 255 R HN 0.340 nan 8.270 nan 0.000 0.503 256 V N 2.562 122.547 119.914 0.118 0.000 2.673 256 V HA -0.120 4.000 4.120 0.000 0.000 0.303 256 V C 1.172 177.436 176.094 0.284 0.000 1.046 256 V CA 0.834 63.237 62.300 0.172 0.000 1.126 256 V CB 1.216 33.145 31.823 0.176 0.000 0.934 256 V HN 0.429 nan 8.190 nan 0.000 0.487 257 Q N 2.749 122.669 119.800 0.199 0.000 2.179 257 Q HA 0.331 4.671 4.340 0.000 0.000 0.244 257 Q C 0.087 175.776 176.000 -0.518 0.000 0.808 257 Q CA 0.197 56.057 55.803 0.095 0.000 0.955 257 Q CB 1.112 29.878 28.738 0.047 0.000 1.141 257 Q HN 0.740 nan 8.270 nan 0.000 0.485 258 S N -0.135 115.145 115.700 -0.700 0.000 2.565 258 S HA 0.659 5.129 4.470 0.000 0.000 0.274 258 S C -1.634 172.534 174.600 -0.721 0.000 1.144 258 S CA -0.969 56.607 58.200 -1.039 0.000 0.849 258 S CB 1.593 64.567 63.200 -0.377 0.000 1.103 258 S HN 0.412 nan 8.310 nan 0.000 0.455 259 L N 0.756 121.651 121.223 -0.547 0.000 2.455 259 L HA 0.765 5.106 4.340 0.000 0.000 0.264 259 L C -2.126 174.630 176.870 -0.189 0.000 0.968 259 L CA -0.253 54.396 54.840 -0.318 0.000 0.827 259 L CB 1.985 44.037 42.059 -0.012 0.000 1.317 259 L HN 0.787 nan 8.230 nan 0.000 0.407 260 D N 5.657 125.948 120.400 -0.182 0.000 2.185 260 D HA 0.509 5.149 4.640 0.000 0.000 0.247 260 D C -0.791 175.427 176.300 -0.136 0.000 1.027 260 D CA 0.061 54.003 54.000 -0.098 0.000 0.861 260 D CB 2.586 43.361 40.800 -0.041 0.000 1.202 260 D HN 0.495 nan 8.370 nan 0.000 0.453 261 L N 1.928 123.081 121.223 -0.116 0.000 2.401 261 L HA 0.353 4.693 4.340 0.000 0.000 0.263 261 L C -0.049 176.736 176.870 -0.142 0.000 1.004 261 L CA -0.877 53.886 54.840 -0.129 0.000 0.881 261 L CB 1.367 43.375 42.059 -0.085 0.000 1.219 261 L HN 0.178 nan 8.230 nan 0.000 0.441 262 V N -1.150 118.633 119.914 -0.218 0.000 3.113 262 V HA 0.610 4.730 4.120 0.000 0.000 0.316 262 V C 0.396 176.350 176.094 -0.234 0.000 1.125 262 V CA -0.584 61.578 62.300 -0.229 0.000 1.026 262 V CB 1.892 33.527 31.823 -0.313 0.000 1.080 262 V HN 0.763 nan 8.190 nan 0.000 0.444 263 E N -0.967 119.120 120.200 -0.188 0.000 2.791 263 E HA -0.160 4.190 4.350 0.000 0.000 0.271 263 E C -0.152 176.377 176.600 -0.119 0.000 1.044 263 E CA 0.803 57.105 56.400 -0.162 0.000 0.814 263 E CB -1.365 28.214 29.700 -0.203 0.000 1.400 263 E HN 0.662 nan 8.360 nan 0.000 0.423 264 V N 1.686 121.543 119.914 -0.096 0.000 2.530 264 V HA 0.212 4.332 4.120 0.000 0.000 0.282 264 V C 0.639 176.700 176.094 -0.056 0.000 1.048 264 V CA -0.258 62.002 62.300 -0.067 0.000 0.997 264 V CB 1.485 33.277 31.823 -0.052 0.000 0.987 264 V HN 0.156 nan 8.190 nan 0.000 0.477 265 N N 6.357 125.028 118.700 -0.048 0.000 2.491 265 N HA 0.399 5.139 4.740 0.000 0.000 0.274 265 N C -2.200 173.289 175.510 -0.035 0.000 1.023 265 N CA -1.904 51.120 53.050 -0.043 0.000 0.902 265 N CB 2.744 41.203 38.487 -0.046 0.000 1.267 265 N HN 0.168 nan 8.380 nan 0.000 0.503 266 P HA 0.047 nan 4.420 nan 0.000 0.217 266 P C 1.436 178.715 177.300 -0.036 0.000 1.150 266 P CA 0.637 63.714 63.100 -0.039 0.000 0.832 266 P CB 0.567 32.238 31.700 -0.049 0.000 0.787 267 I N -1.573 118.977 120.570 -0.034 0.000 2.700 267 I HA -0.149 4.021 4.170 0.000 0.000 0.261 267 I C 1.614 177.717 176.117 -0.023 0.000 1.219 267 I CA 1.323 62.606 61.300 -0.028 0.000 1.463 267 I CB -0.147 37.838 38.000 -0.025 0.000 1.092 267 I HN -0.106 nan 8.210 nan 0.000 0.452 268 L N -1.316 119.893 121.223 -0.023 0.000 2.858 268 L HA 0.197 4.537 4.340 0.000 0.000 0.251 268 L C 0.698 177.558 176.870 -0.016 0.000 1.149 268 L CA -0.250 54.579 54.840 -0.017 0.000 0.955 268 L CB 0.000 42.050 42.059 -0.016 0.000 1.289 268 L HN 0.077 nan 8.230 nan 0.000 0.542 269 D N 1.095 121.483 120.400 -0.020 0.000 2.425 269 D HA 0.216 4.856 4.640 0.000 0.000 0.274 269 D C -0.363 175.927 176.300 -0.016 0.000 1.242 269 D CA 0.050 54.039 54.000 -0.017 0.000 1.060 269 D CB 0.904 41.692 40.800 -0.020 0.000 1.112 269 D HN 0.009 nan 8.370 nan 0.000 0.561 270 E N 0.403 120.594 120.200 -0.014 0.000 2.317 270 E HA 0.262 4.612 4.350 0.000 0.000 0.270 270 E C -0.652 175.939 176.600 -0.014 0.000 0.899 270 E CA -0.599 55.792 56.400 -0.014 0.000 0.814 270 E CB 1.538 31.231 29.700 -0.011 0.000 1.296 270 E HN 0.249 nan 8.360 nan 0.000 0.404 271 R N 2.132 122.621 120.500 -0.018 0.000 3.422 271 R HA -0.227 4.113 4.340 0.000 0.000 0.267 271 R C -0.080 176.213 176.300 -0.012 0.000 1.074 271 R CA 0.702 56.792 56.100 -0.017 0.000 0.718 271 R CB -2.448 27.844 30.300 -0.013 0.000 1.157 271 R HN 0.954 nan 8.270 nan 0.000 0.440 272 N N 0.497 119.186 118.700 -0.018 0.000 2.701 272 N HA -0.258 4.482 4.740 0.000 0.000 0.252 272 N C 1.132 176.645 175.510 0.006 0.000 1.002 272 N CA 1.709 54.752 53.050 -0.012 0.000 0.758 272 N CB -0.144 38.334 38.487 -0.016 0.000 0.937 272 N HN 0.756 nan 8.380 nan 0.000 0.538 273 R N -2.983 117.520 120.500 0.005 0.000 2.280 273 R HA 0.125 4.466 4.340 0.000 0.000 0.195 273 R C 1.142 177.456 176.300 0.024 0.000 0.935 273 R CA 1.008 57.118 56.100 0.016 0.000 1.033 273 R CB -0.223 30.083 30.300 0.009 0.000 0.964 273 R HN 0.154 nan 8.270 nan 0.000 0.489 274 T N 1.208 115.770 114.554 0.013 0.000 2.896 274 T HA 0.057 4.407 4.350 0.000 0.000 0.263 274 T C 2.056 176.761 174.700 0.008 0.000 1.050 274 T CA 1.236 63.342 62.100 0.010 0.000 1.140 274 T CB -0.004 68.860 68.868 -0.005 0.000 0.877 274 T HN 0.437 nan 8.240 nan 0.000 0.457 275 A N 1.741 124.566 122.820 0.009 0.000 1.898 275 A HA -0.105 4.215 4.320 0.000 0.000 0.216 275 A C 2.187 179.787 177.584 0.027 0.000 1.181 275 A CA 1.466 53.510 52.037 0.012 0.000 0.620 275 A CB -0.520 18.494 19.000 0.023 0.000 0.819 275 A HN 0.527 nan 8.150 nan 0.000 0.442 276 E N -0.665 119.558 120.200 0.039 0.000 2.058 276 E HA -0.201 4.149 4.350 0.000 0.000 0.194 276 E C 2.108 178.753 176.600 0.075 0.000 0.997 276 E CA 1.490 57.924 56.400 0.056 0.000 0.801 276 E CB -0.259 29.474 29.700 0.056 0.000 0.746 276 E HN 0.593 nan 8.360 nan 0.000 0.450 277 M N 0.033 119.681 119.600 0.080 0.000 2.159 277 M HA -0.172 4.308 4.480 0.000 0.000 0.263 277 M C 2.157 178.471 176.300 0.024 0.000 1.063 277 M CA 1.012 56.376 55.300 0.107 0.000 1.110 277 M CB -0.147 32.521 32.600 0.112 0.000 1.374 277 M HN 0.142 nan 8.290 nan 0.000 0.411 278 L N -0.590 120.629 121.223 -0.007 0.000 2.056 278 L HA -0.121 4.219 4.340 0.000 0.000 0.207 278 L C 2.343 179.193 176.870 -0.034 0.000 1.078 278 L CA 1.206 56.018 54.840 -0.048 0.000 0.749 278 L CB -0.862 41.164 42.059 -0.055 0.000 0.901 278 L HN 0.040 nan 8.230 nan 0.000 0.433 279 V N -0.246 119.668 119.914 -0.000 0.000 2.324 279 V HA -0.284 3.836 4.120 0.000 0.000 0.250 279 V C 2.544 178.653 176.094 0.025 0.000 1.060 279 V CA 1.967 64.274 62.300 0.011 0.000 1.042 279 V CB -1.573 30.267 31.823 0.028 0.000 0.650 279 V HN 0.585 nan 8.190 nan 0.000 0.450 280 G N -0.086 108.752 108.800 0.062 0.000 2.480 280 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 280 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 280 G C 1.562 176.502 174.900 0.066 0.000 1.200 280 G CA 1.117 46.298 45.100 0.135 0.000 0.782 280 G HN 0.473 nan 8.290 nan 0.000 0.554 281 L N 0.881 122.032 121.223 -0.120 0.000 2.129 281 L HA -0.130 4.211 4.340 0.000 0.000 0.212 281 L C 3.382 180.182 176.870 -0.116 0.000 1.087 281 L CA 0.970 55.650 54.840 -0.267 0.000 0.757 281 L CB -0.391 41.476 42.059 -0.321 0.000 0.896 281 L HN 0.333 nan 8.230 nan 0.000 0.434 282 A N 0.294 123.074 122.820 -0.067 0.000 1.873 282 A HA -0.147 4.173 4.320 0.000 0.000 0.215 282 A C 2.243 179.804 177.584 -0.038 0.000 1.186 282 A CA 1.306 53.313 52.037 -0.049 0.000 0.616 282 A CB -0.664 18.314 19.000 -0.036 0.000 0.823 282 A HN 0.339 nan 8.150 nan 0.000 0.442 283 L N -0.259 120.961 121.223 -0.004 0.000 2.013 283 L HA -0.226 4.115 4.340 0.000 0.000 0.212 283 L C 2.875 179.760 176.870 0.025 0.000 1.073 283 L CA 1.684 56.537 54.840 0.021 0.000 0.753 283 L CB -0.698 41.391 42.059 0.050 0.000 0.890 283 L HN 0.339 nan 8.230 nan 0.000 0.432 284 S N 0.108 115.833 115.700 0.042 0.000 2.368 284 S HA -0.195 4.275 4.470 0.000 0.000 0.225 284 S C 1.881 176.483 174.600 0.003 0.000 1.030 284 S CA 1.417 59.645 58.200 0.046 0.000 0.999 284 S CB -0.392 62.871 63.200 0.105 0.000 0.844 284 S HN 0.276 nan 8.310 nan 0.000 0.459 285 L N 0.869 122.076 121.223 -0.026 0.000 2.131 285 L HA 0.066 4.406 4.340 0.000 0.000 0.210 285 L C 0.978 177.808 176.870 -0.066 0.000 1.092 285 L CA 1.405 56.222 54.840 -0.037 0.000 0.759 285 L CB -0.282 41.755 42.059 -0.037 0.000 0.903 285 L HN 0.176 nan 8.230 nan 0.000 0.435 286 L N 0.596 121.761 121.223 -0.097 0.000 2.805 286 L HA 0.378 4.718 4.340 0.000 0.000 0.237 286 L C 1.312 178.203 176.870 0.034 0.000 1.252 286 L CA 0.714 55.476 54.840 -0.130 0.000 1.064 286 L CB -0.590 41.303 42.059 -0.276 0.000 1.361 286 L HN 0.372 nan 8.230 nan 0.000 0.474 287 G N -0.831 107.973 108.800 0.005 0.000 2.141 287 G HA2 -0.306 3.654 3.960 0.000 0.000 0.231 287 G HA3 -0.306 3.654 3.960 0.000 0.000 0.231 287 G C 0.488 175.391 174.900 0.006 0.000 0.984 287 G CA 0.010 45.113 45.100 0.006 0.000 0.660 287 G HN 0.366 nan 8.290 nan 0.000 0.525 288 K N 0.627 121.039 120.400 0.020 0.000 2.276 288 K HA 0.606 4.926 4.320 0.000 0.000 0.285 288 K C 0.652 177.265 176.600 0.021 0.000 1.062 288 K CA -0.509 55.790 56.287 0.021 0.000 0.918 288 K CB 0.350 32.870 32.500 0.034 0.000 1.055 288 K HN 0.378 nan 8.250 nan 0.000 0.477 289 R N 3.276 123.789 120.500 0.021 0.000 2.892 289 R HA 0.325 4.665 4.340 0.000 0.000 0.265 289 R C 0.722 177.051 176.300 0.048 0.000 1.025 289 R CA -0.830 55.289 56.100 0.032 0.000 0.982 289 R CB 0.688 31.006 30.300 0.030 0.000 1.185 289 R HN 0.497 nan 8.270 nan 0.000 0.484 290 I N 0.191 120.798 120.570 0.061 0.000 2.286 290 I HA -0.000 4.170 4.170 0.000 0.000 0.245 290 I C 0.707 176.909 176.117 0.143 0.000 1.104 290 I CA 1.351 62.688 61.300 0.062 0.000 1.397 290 I CB 0.102 38.125 38.000 0.038 0.000 1.072 290 I HN 0.348 nan 8.210 nan 0.000 0.417 291 F N 0.000 119.939 119.950 -0.018 0.000 2.286 291 F HA 0.000 4.527 4.527 0.000 0.000 0.279 291 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 291 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 291 F HN 0.000 nan 8.300 nan 0.000 0.574