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 2ef4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERVAVVGVPM DLGANRRGVD MGPSALRYAR LLEQLEDLGY TVEDLGDVPV DATA SEQUENCE SLARXXXXXX XXLAYLEEIR AAALVLKERL AALPEGVFPI VLGGDHSLSM DATA SEQUENCE GSVAGAARGR RVGVVWVDAH ADFNTPETSP 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 0.000 176.767 176.600 0.279 0.000 1.382 2 E CA 0.000 56.516 56.400 0.194 0.000 0.976 2 E CB 0.000 29.745 29.700 0.075 0.000 0.812 3 R N 1.282 121.908 120.500 0.210 0.000 2.460 3 R HA 0.609 4.951 4.340 0.003 0.000 0.303 3 R C -1.008 175.379 176.300 0.145 0.000 0.968 3 R CA -0.463 55.733 56.100 0.160 0.000 0.889 3 R CB 2.327 32.693 30.300 0.109 0.000 1.123 3 R HN -0.124 nan 8.270 nan 0.000 0.455 4 V N 1.722 121.693 119.914 0.094 0.000 2.735 4 V HA 0.674 4.796 4.120 0.003 0.000 0.310 4 V C -0.669 175.459 176.094 0.056 0.000 1.061 4 V CA -0.848 61.488 62.300 0.059 0.000 0.913 4 V CB 1.978 33.743 31.823 -0.097 0.000 1.005 4 V HN 0.908 nan 8.190 nan 0.000 0.428 5 A N 3.802 126.659 122.820 0.061 0.000 2.355 5 A HA 0.902 5.223 4.320 0.003 0.000 0.317 5 A C -1.072 176.528 177.584 0.027 0.000 1.094 5 A CA -0.554 51.504 52.037 0.036 0.000 0.764 5 A CB 1.730 20.748 19.000 0.029 0.000 1.230 5 A HN 0.673 nan 8.150 nan 0.000 0.448 6 V N 2.165 122.089 119.914 0.017 0.000 2.555 6 V HA 0.714 4.835 4.120 0.003 0.000 0.302 6 V C -0.439 175.659 176.094 0.006 0.000 1.038 6 V CA -0.550 61.755 62.300 0.009 0.000 0.887 6 V CB 1.448 33.274 31.823 0.005 0.000 0.991 6 V HN 0.937 nan 8.190 nan 0.000 0.434 7 V N 3.658 123.572 119.914 0.001 0.000 2.808 7 V HA 0.948 5.069 4.120 0.003 0.000 0.308 7 V C 0.052 176.143 176.094 -0.006 0.000 1.099 7 V CA 0.190 62.490 62.300 0.000 0.000 0.920 7 V CB 2.140 33.965 31.823 0.003 0.000 1.014 7 V HN 1.001 nan 8.190 nan 0.000 0.425 8 G N 3.657 112.453 108.800 -0.006 0.000 2.432 8 G HA2 0.632 4.594 3.960 0.003 0.000 0.331 8 G HA3 0.632 4.594 3.960 0.003 0.000 0.331 8 G C -1.307 173.584 174.900 -0.014 0.000 1.170 8 G CA -0.593 44.500 45.100 -0.013 0.000 0.943 8 G HN 1.031 nan 8.290 nan 0.000 0.483 9 V N 2.569 122.470 119.914 -0.022 0.000 2.380 9 V HA 0.277 4.399 4.120 0.003 0.000 0.268 9 V C -2.090 173.985 176.094 -0.031 0.000 1.008 9 V CA -1.273 61.014 62.300 -0.023 0.000 0.823 9 V CB 1.739 33.549 31.823 -0.023 0.000 1.053 9 V HN 0.703 nan 8.190 nan 0.000 0.446 10 P HA 0.118 nan 4.420 nan 0.000 0.235 10 P C -0.357 176.915 177.300 -0.047 0.000 1.765 10 P CA 0.192 63.269 63.100 -0.039 0.000 1.034 10 P CB 0.319 31.999 31.700 -0.033 0.000 1.984 11 M N 2.358 121.928 119.600 -0.050 0.000 2.294 11 M HA 0.361 4.843 4.480 0.003 0.000 0.335 11 M C -0.847 175.414 176.300 -0.064 0.000 1.079 11 M CA -0.302 54.965 55.300 -0.055 0.000 0.982 11 M CB 1.517 34.094 32.600 -0.039 0.000 1.651 11 M HN -0.192 nan 8.290 nan 0.000 0.437 12 D N 5.877 126.228 120.400 -0.081 0.000 2.735 12 D HA 0.315 4.956 4.640 0.003 0.000 0.291 12 D C -1.855 174.386 176.300 -0.098 0.000 1.205 12 D CA -0.074 53.878 54.000 -0.080 0.000 0.777 12 D CB 0.336 41.087 40.800 -0.081 0.000 1.234 12 D HN 0.572 nan 8.370 nan 0.000 0.520 13 L N 1.355 122.542 121.223 -0.059 0.000 2.305 13 L HA 0.917 5.258 4.340 0.003 0.000 0.284 13 L C 0.832 177.789 176.870 0.144 0.000 1.013 13 L CA -0.538 54.245 54.840 -0.095 0.000 0.819 13 L CB 1.912 43.886 42.059 -0.142 0.000 1.227 13 L HN 0.288 nan 8.230 nan 0.000 0.417 14 G N 0.823 109.742 108.800 0.198 0.000 2.427 14 G HA2 0.416 4.378 3.960 0.003 0.000 0.306 14 G HA3 0.416 4.378 3.960 0.003 0.000 0.306 14 G C 0.268 175.301 174.900 0.221 0.000 1.280 14 G CA 0.052 45.292 45.100 0.233 0.000 0.837 14 G HN 0.486 nan 8.290 nan 0.000 0.482 15 A N -0.608 122.292 122.820 0.134 0.000 1.958 15 A HA 0.109 4.431 4.320 0.003 0.000 0.221 15 A C 0.972 178.624 177.584 0.114 0.000 1.178 15 A CA 2.250 54.346 52.037 0.099 0.000 0.642 15 A CB -0.749 18.285 19.000 0.057 0.000 0.816 15 A HN 0.942 nan 8.150 nan 0.000 0.453 16 N N -3.044 115.725 118.700 0.116 0.000 2.708 16 N HA 0.496 5.237 4.740 0.003 0.000 0.257 16 N C -0.910 174.642 175.510 0.070 0.000 1.373 16 N CA -0.888 52.213 53.050 0.086 0.000 0.843 16 N CB 1.001 39.525 38.487 0.061 0.000 1.503 16 N HN 0.154 nan 8.380 nan 0.000 0.504 17 R N 0.431 120.952 120.500 0.035 0.000 2.615 17 R HA 0.354 4.696 4.340 0.003 0.000 0.270 17 R C 0.422 176.721 176.300 -0.003 0.000 1.081 17 R CA -0.029 56.072 56.100 0.003 0.000 1.154 17 R CB 0.739 31.029 30.300 -0.017 0.000 1.063 17 R HN 0.611 nan 8.270 nan 0.000 0.519 18 R N -0.122 120.361 120.500 -0.028 0.000 2.513 18 R HA 0.161 4.503 4.340 0.003 0.000 0.245 18 R C 0.675 176.948 176.300 -0.045 0.000 0.908 18 R CA 0.524 56.602 56.100 -0.038 0.000 1.023 18 R CB 1.245 31.504 30.300 -0.068 0.000 1.338 18 R HN 0.983 nan 8.270 nan 0.000 0.575 19 G N 1.219 109.989 108.800 -0.050 0.000 2.157 19 G HA2 -0.292 3.669 3.960 0.003 0.000 0.239 19 G HA3 -0.292 3.669 3.960 0.003 0.000 0.239 19 G C 0.816 175.680 174.900 -0.060 0.000 0.982 19 G CA 0.361 45.430 45.100 -0.051 0.000 0.650 19 G HN 0.225 nan 8.290 nan 0.000 0.527 20 V N -0.377 119.493 119.914 -0.073 0.000 3.305 20 V HA 0.069 4.190 4.120 0.003 0.000 0.269 20 V C 2.220 178.272 176.094 -0.071 0.000 1.157 20 V CA 1.996 64.249 62.300 -0.079 0.000 1.157 20 V CB -0.237 31.524 31.823 -0.102 0.000 0.772 20 V HN 0.521 nan 8.190 nan 0.000 0.498 21 D N 0.519 120.879 120.400 -0.066 0.000 2.310 21 D HA -0.209 4.432 4.640 0.003 0.000 0.212 21 D C 1.756 178.025 176.300 -0.052 0.000 0.965 21 D CA 1.176 55.140 54.000 -0.060 0.000 0.879 21 D CB -0.208 40.555 40.800 -0.061 0.000 0.921 21 D HN 0.515 nan 8.370 nan 0.000 0.510 22 M N 0.436 120.004 119.600 -0.054 0.000 2.561 22 M HA 0.179 4.661 4.480 0.003 0.000 0.238 22 M C 2.052 178.323 176.300 -0.048 0.000 1.131 22 M CA 0.327 55.597 55.300 -0.051 0.000 1.046 22 M CB 0.525 33.090 32.600 -0.057 0.000 1.532 22 M HN 0.080 nan 8.290 nan 0.000 0.497 23 G N 1.825 110.594 108.800 -0.050 0.000 2.446 23 G HA2 -0.163 3.798 3.960 0.003 0.000 0.217 23 G HA3 -0.163 3.798 3.960 0.003 0.000 0.217 23 G C -1.082 173.798 174.900 -0.033 0.000 1.168 23 G CA 0.613 45.685 45.100 -0.047 0.000 0.771 23 G HN 0.330 nan 8.290 nan 0.000 0.551 24 P HA -0.096 nan 4.420 nan 0.000 0.215 24 P C 2.314 179.615 177.300 0.002 0.000 1.153 24 P CA 1.850 64.939 63.100 -0.017 0.000 0.853 24 P CB -0.064 31.624 31.700 -0.019 0.000 0.788 25 S N -0.885 114.815 115.700 -0.000 0.000 2.368 25 S HA -0.155 4.317 4.470 0.003 0.000 0.224 25 S C 1.981 176.613 174.600 0.053 0.000 1.029 25 S CA 1.378 59.591 58.200 0.021 0.000 0.988 25 S CB -1.069 62.128 63.200 -0.006 0.000 0.838 25 S HN 0.047 nan 8.310 nan 0.000 0.462 26 A N 1.490 124.319 122.820 0.016 0.000 1.902 26 A HA 0.035 4.357 4.320 0.003 0.000 0.217 26 A C 2.251 179.891 177.584 0.092 0.000 1.181 26 A CA 1.548 53.605 52.037 0.034 0.000 0.623 26 A CB -0.873 18.116 19.000 -0.018 0.000 0.818 26 A HN 0.580 nan 8.150 nan 0.000 0.443 27 L N -1.188 120.062 121.223 0.044 0.000 2.017 27 L HA -0.181 4.161 4.340 0.003 0.000 0.208 27 L C 2.858 179.757 176.870 0.047 0.000 1.073 27 L CA 1.508 56.368 54.840 0.034 0.000 0.745 27 L CB -0.444 41.617 42.059 0.003 0.000 0.894 27 L HN 0.339 nan 8.230 nan 0.000 0.432 28 R N -1.334 119.199 120.500 0.054 0.000 2.120 28 R HA -0.204 4.137 4.340 0.003 0.000 0.234 28 R C 2.229 178.566 176.300 0.062 0.000 1.123 28 R CA 1.347 57.475 56.100 0.046 0.000 0.975 28 R CB -0.388 29.940 30.300 0.046 0.000 0.866 28 R HN 0.279 nan 8.270 nan 0.000 0.446 29 Y N 0.851 121.141 120.300 -0.017 0.000 2.293 29 Y HA -0.079 4.473 4.550 0.003 0.000 0.291 29 Y C 1.878 177.769 175.900 -0.016 0.000 1.137 29 Y CA 1.058 59.148 58.100 -0.016 0.000 1.202 29 Y CB 0.015 38.463 38.460 -0.019 0.000 0.990 29 Y HN 0.004 nan 8.280 nan 0.000 0.537 30 A N 0.306 123.158 122.820 0.053 0.000 2.291 30 A HA 0.132 4.454 4.320 0.003 0.000 0.220 30 A C 0.866 178.422 177.584 -0.045 0.000 1.262 30 A CA 0.233 52.269 52.037 -0.002 0.000 0.867 30 A CB -0.768 18.253 19.000 0.036 0.000 0.888 30 A HN 0.501 nan 8.150 nan 0.000 0.487 31 R N -2.300 118.155 120.500 -0.075 0.000 3.422 31 R HA -0.211 4.130 4.340 0.003 0.000 0.267 31 R C 0.840 177.123 176.300 -0.029 0.000 1.074 31 R CA 0.578 56.639 56.100 -0.064 0.000 0.718 31 R CB -2.268 27.983 30.300 -0.081 0.000 1.157 31 R HN 0.532 nan 8.270 nan 0.000 0.440 32 L N 0.258 121.471 121.223 -0.016 0.000 2.012 32 L HA -0.164 4.178 4.340 0.003 0.000 0.210 32 L C 1.848 178.711 176.870 -0.011 0.000 1.073 32 L CA 1.997 56.831 54.840 -0.011 0.000 0.748 32 L CB -0.230 41.823 42.059 -0.010 0.000 0.891 32 L HN 0.384 nan 8.230 nan 0.000 0.431 33 L N -0.140 121.077 121.223 -0.009 0.000 1.994 33 L HA -0.215 4.127 4.340 0.003 0.000 0.208 33 L C 2.650 179.522 176.870 0.004 0.000 1.071 33 L CA 2.148 56.987 54.840 -0.002 0.000 0.745 33 L CB -0.970 41.089 42.059 -0.000 0.000 0.892 33 L HN 0.488 nan 8.230 nan 0.000 0.431 34 E N -0.384 119.813 120.200 -0.006 0.000 2.085 34 E HA -0.296 4.056 4.350 0.003 0.000 0.194 34 E C 2.118 178.722 176.600 0.006 0.000 0.994 34 E CA 1.535 57.933 56.400 -0.004 0.000 0.801 34 E CB -0.082 29.605 29.700 -0.021 0.000 0.743 34 E HN 0.570 nan 8.360 nan 0.000 0.453 35 Q N -0.011 119.792 119.800 0.005 0.000 2.224 35 Q HA -0.089 4.253 4.340 0.003 0.000 0.203 35 Q C 2.398 178.423 176.000 0.043 0.000 0.970 35 Q CA 0.906 56.719 55.803 0.017 0.000 0.865 35 Q CB 0.043 28.788 28.738 0.012 0.000 0.922 35 Q HN 0.404 nan 8.270 nan 0.000 0.445 36 L N 0.438 121.688 121.223 0.044 0.000 2.156 36 L HA -0.160 4.182 4.340 0.003 0.000 0.208 36 L C 2.065 179.033 176.870 0.162 0.000 1.095 36 L CA 1.043 55.940 54.840 0.095 0.000 0.770 36 L CB -0.197 41.868 42.059 0.011 0.000 0.914 36 L HN 0.242 nan 8.230 nan 0.000 0.439 37 E N -0.045 120.208 120.200 0.089 0.000 2.072 37 E HA -0.199 4.153 4.350 0.003 0.000 0.190 37 E C 1.589 178.214 176.600 0.043 0.000 0.982 37 E CA 1.078 57.521 56.400 0.071 0.000 0.803 37 E CB -0.043 29.680 29.700 0.040 0.000 0.755 37 E HN 0.427 nan 8.360 nan 0.000 0.453 38 D N 0.718 121.138 120.400 0.032 0.000 2.221 38 D HA -0.139 4.502 4.640 0.003 0.000 0.204 38 D C 1.724 178.030 176.300 0.010 0.000 0.982 38 D CA 0.618 54.626 54.000 0.014 0.000 0.857 38 D CB -0.031 40.775 40.800 0.011 0.000 0.934 38 D HN 0.059 nan 8.370 nan 0.000 0.475 39 L N -0.750 120.495 121.223 0.038 0.000 2.313 39 L HA 0.160 4.502 4.340 0.003 0.000 0.214 39 L C 1.679 178.484 176.870 -0.108 0.000 1.119 39 L CA 1.435 56.286 54.840 0.018 0.000 0.809 39 L CB -0.079 42.069 42.059 0.149 0.000 0.933 39 L HN 0.238 nan 8.230 nan 0.000 0.449 40 G N -3.394 105.346 108.800 -0.100 0.000 2.205 40 G HA2 -0.235 3.727 3.960 0.003 0.000 0.180 40 G HA3 -0.235 3.727 3.960 0.003 0.000 0.180 40 G C -0.105 174.652 174.900 -0.238 0.000 1.004 40 G CA -0.278 44.709 45.100 -0.190 0.000 0.670 40 G HN 0.170 nan 8.290 nan 0.000 0.496 41 Y N 1.493 121.777 120.300 -0.027 0.000 2.320 41 Y HA 0.574 5.125 4.550 0.002 0.000 0.324 41 Y C 1.132 177.026 175.900 -0.010 0.000 1.190 41 Y CA 0.261 58.347 58.100 -0.023 0.000 1.215 41 Y CB 1.526 39.964 38.460 -0.038 0.000 1.221 41 Y HN 0.154 nan 8.280 nan 0.000 0.486 42 T N 1.484 116.138 114.554 0.166 0.000 2.733 42 T HA 0.645 4.996 4.350 0.003 0.000 0.294 42 T C -0.816 173.947 174.700 0.103 0.000 0.956 42 T CA -0.594 61.565 62.100 0.098 0.000 0.987 42 T CB -0.242 68.665 68.868 0.066 0.000 0.920 42 T HN 0.372 nan 8.240 nan 0.000 0.470 43 V N 4.207 124.167 119.914 0.076 0.000 2.667 43 V HA 0.636 4.758 4.120 0.003 0.000 0.308 43 V C -0.017 176.100 176.094 0.037 0.000 1.048 43 V CA -0.936 61.397 62.300 0.054 0.000 0.928 43 V CB 1.707 33.555 31.823 0.041 0.000 1.004 43 V HN 1.006 nan 8.190 nan 0.000 0.444 44 E N 2.033 122.252 120.200 0.032 0.000 2.246 44 E HA 0.265 4.616 4.350 0.003 0.000 0.266 44 E C -1.662 174.950 176.600 0.020 0.000 0.880 44 E CA -0.610 55.805 56.400 0.025 0.000 0.762 44 E CB 1.788 31.504 29.700 0.027 0.000 1.180 44 E HN 0.759 nan 8.360 nan 0.000 0.416 45 D N 5.016 125.426 120.400 0.016 0.000 2.316 45 D HA 0.133 4.775 4.640 0.003 0.000 0.245 45 D C 0.831 177.138 176.300 0.012 0.000 1.171 45 D CA -0.182 53.826 54.000 0.012 0.000 0.856 45 D CB 1.099 41.905 40.800 0.010 0.000 1.090 45 D HN 0.570 nan 8.370 nan 0.000 0.476 46 L N 3.237 124.467 121.223 0.012 0.000 2.599 46 L HA 0.213 4.554 4.340 0.003 0.000 0.230 46 L C 1.609 178.485 176.870 0.010 0.000 1.141 46 L CA 0.253 55.100 54.840 0.012 0.000 0.877 46 L CB -0.674 41.392 42.059 0.012 0.000 1.009 46 L HN 0.672 nan 8.230 nan 0.000 0.447 47 G N 0.257 109.062 108.800 0.008 0.000 2.527 47 G HA2 -0.207 3.754 3.960 0.003 0.000 0.227 47 G HA3 -0.207 3.754 3.960 0.003 0.000 0.227 47 G C -1.033 173.870 174.900 0.004 0.000 1.291 47 G CA -0.490 44.614 45.100 0.007 0.000 0.904 47 G HN 0.167 nan 8.290 nan 0.000 0.577 48 D N -0.654 119.748 120.400 0.003 0.000 2.340 48 D HA 0.586 5.228 4.640 0.003 0.000 0.240 48 D C 0.137 176.439 176.300 0.002 0.000 1.001 48 D CA -0.340 53.660 54.000 -0.000 0.000 0.888 48 D CB 1.929 42.727 40.800 -0.004 0.000 1.310 48 D HN 0.420 nan 8.370 nan 0.000 0.474 49 V N 2.922 122.837 119.914 0.001 0.000 2.530 49 V HA 0.226 4.348 4.120 0.003 0.000 0.282 49 V C -2.006 174.090 176.094 0.002 0.000 1.048 49 V CA -1.349 60.954 62.300 0.005 0.000 0.997 49 V CB 1.114 32.941 31.823 0.007 0.000 0.987 49 V HN 0.399 nan 8.190 nan 0.000 0.477 50 P HA 0.159 nan 4.420 nan 0.000 0.263 50 P C -0.994 176.307 177.300 0.001 0.000 1.195 50 P CA 0.275 63.377 63.100 0.003 0.000 0.762 50 P CB 0.441 32.146 31.700 0.008 0.000 0.799 51 V N 1.779 121.688 119.914 -0.009 0.000 2.638 51 V HA 0.599 4.721 4.120 0.003 0.000 0.306 51 V C 0.621 176.698 176.094 -0.028 0.000 1.052 51 V CA -0.797 61.492 62.300 -0.017 0.000 0.885 51 V CB 1.390 33.195 31.823 -0.030 0.000 0.999 51 V HN 0.607 nan 8.190 nan 0.000 0.424 52 S N 3.269 118.953 115.700 -0.027 0.000 2.572 52 S HA 0.630 5.102 4.470 0.003 0.000 0.279 52 S C -0.483 174.059 174.600 -0.097 0.000 1.341 52 S CA 0.112 58.292 58.200 -0.034 0.000 1.043 52 S CB 0.489 63.688 63.200 -0.002 0.000 0.887 52 S HN 0.592 nan 8.310 nan 0.000 0.516 53 L N 1.315 122.479 121.223 -0.097 0.000 2.298 53 L HA 0.924 5.266 4.340 0.003 0.000 0.268 53 L C 0.128 176.875 176.870 -0.204 0.000 1.010 53 L CA -0.785 53.963 54.840 -0.152 0.000 0.812 53 L CB 1.556 43.560 42.059 -0.091 0.000 1.331 53 L HN 0.783 nan 8.230 nan 0.000 0.450 54 A N 0.879 123.545 122.820 -0.256 0.000 2.340 54 A HA 0.972 5.293 4.320 0.003 0.000 0.331 54 A C -0.203 177.362 177.584 -0.032 0.000 1.140 54 A CA -0.073 51.839 52.037 -0.209 0.000 0.801 54 A CB 1.097 19.833 19.000 -0.441 0.000 1.234 54 A HN 0.979 nan 8.150 nan 0.000 0.469 65 A N -0.730 122.043 122.820 -0.078 0.000 2.511 65 A HA 0.367 4.689 4.320 0.003 0.000 0.242 65 A C 0.496 178.057 177.584 -0.037 0.000 1.069 65 A CA 0.717 52.660 52.037 -0.157 0.000 0.763 65 A CB -0.338 18.596 19.000 -0.110 0.000 1.001 65 A HN 0.535 nan 8.150 nan 0.000 0.498 66 Y N -0.470 119.816 120.300 -0.023 0.000 4.409 66 Y HA -0.250 4.302 4.550 0.003 0.000 0.228 66 Y C 1.186 177.070 175.900 -0.027 0.000 1.108 66 Y CA 0.785 58.875 58.100 -0.017 0.000 1.955 66 Y CB -2.298 36.161 38.460 -0.002 0.000 1.615 66 Y HN 0.654 nan 8.280 nan 0.000 0.665 67 L N 0.126 121.361 121.223 0.020 0.000 2.013 67 L HA -0.249 4.093 4.340 0.003 0.000 0.212 67 L C 2.310 179.182 176.870 0.004 0.000 1.073 67 L CA 2.116 56.941 54.840 -0.026 0.000 0.753 67 L CB -0.098 41.869 42.059 -0.153 0.000 0.890 67 L HN 0.211 nan 8.230 nan 0.000 0.432 68 E N 0.062 120.261 120.200 -0.001 0.000 2.110 68 E HA -0.240 4.111 4.350 0.003 0.000 0.193 68 E C 2.118 178.758 176.600 0.067 0.000 0.988 68 E CA 1.444 57.858 56.400 0.024 0.000 0.804 68 E CB -0.133 29.573 29.700 0.010 0.000 0.745 68 E HN 0.614 nan 8.360 nan 0.000 0.458 69 E N 0.442 120.704 120.200 0.102 0.000 2.106 69 E HA -0.051 4.301 4.350 0.003 0.000 0.192 69 E C 2.144 178.795 176.600 0.085 0.000 0.984 69 E CA 0.504 56.970 56.400 0.109 0.000 0.806 69 E CB -0.117 29.684 29.700 0.168 0.000 0.750 69 E HN 0.249 nan 8.360 nan 0.000 0.458 70 I N 0.390 121.015 120.570 0.092 0.000 2.233 70 I HA -0.225 3.947 4.170 0.003 0.000 0.243 70 I C 2.573 178.733 176.117 0.071 0.000 1.093 70 I CA 0.918 62.254 61.300 0.060 0.000 1.380 70 I CB -0.181 37.855 38.000 0.059 0.000 1.067 70 I HN 0.026 nan 8.210 nan 0.000 0.413 71 R N 1.439 122.010 120.500 0.119 0.000 2.091 71 R HA -0.202 4.140 4.340 0.003 0.000 0.238 71 R C 2.324 178.771 176.300 0.245 0.000 1.136 71 R CA 1.739 57.987 56.100 0.247 0.000 0.959 71 R CB -0.259 30.152 30.300 0.185 0.000 0.856 71 R HN 0.353 nan 8.270 nan 0.000 0.437 72 A N 0.588 123.490 122.820 0.136 0.000 1.898 72 A HA -0.057 4.264 4.320 0.003 0.000 0.216 72 A C 2.348 179.993 177.584 0.101 0.000 1.181 72 A CA 1.590 53.690 52.037 0.106 0.000 0.620 72 A CB -0.715 18.327 19.000 0.070 0.000 0.819 72 A HN 0.553 nan 8.150 nan 0.000 0.442 73 A N -0.247 122.619 122.820 0.078 0.000 1.897 73 A HA 0.248 4.570 4.320 0.003 0.000 0.215 73 A C 2.469 180.086 177.584 0.056 0.000 1.181 73 A CA 1.812 53.879 52.037 0.050 0.000 0.620 73 A CB -0.933 18.079 19.000 0.020 0.000 0.821 73 A HN 1.022 nan 8.150 nan 0.000 0.443 74 A N -0.550 122.300 122.820 0.051 0.000 1.969 74 A HA 0.017 4.338 4.320 0.003 0.000 0.218 74 A C 2.083 179.802 177.584 0.224 0.000 1.169 74 A CA 1.649 53.671 52.037 -0.026 0.000 0.635 74 A CB -0.502 18.232 19.000 -0.444 0.000 0.810 74 A HN 0.657 nan 8.150 nan 0.000 0.445 75 L N -0.123 121.316 121.223 0.360 0.000 2.027 75 L HA -0.063 4.279 4.340 0.003 0.000 0.206 75 L C 2.334 179.300 176.870 0.160 0.000 1.074 75 L CA 1.884 56.907 54.840 0.306 0.000 0.745 75 L CB -0.699 41.468 42.059 0.179 0.000 0.898 75 L HN 0.128 nan 8.230 nan 0.000 0.433 76 V N -0.222 119.758 119.914 0.110 0.000 2.343 76 V HA -0.269 3.852 4.120 0.003 0.000 0.247 76 V C 2.553 178.686 176.094 0.064 0.000 1.051 76 V CA 1.770 64.112 62.300 0.069 0.000 1.036 76 V CB -0.758 31.095 31.823 0.049 0.000 0.654 76 V HN 0.543 nan 8.190 nan 0.000 0.451 77 L N 0.532 121.795 121.223 0.067 0.000 2.017 77 L HA -0.172 4.170 4.340 0.003 0.000 0.208 77 L C 2.460 179.370 176.870 0.065 0.000 1.073 77 L CA 2.328 57.198 54.840 0.050 0.000 0.745 77 L CB -0.812 41.263 42.059 0.027 0.000 0.894 77 L HN 0.287 nan 8.230 nan 0.000 0.432 78 K N -0.797 119.670 120.400 0.111 0.000 2.032 78 K HA -0.213 4.109 4.320 0.003 0.000 0.209 78 K C 1.945 178.594 176.600 0.081 0.000 1.048 78 K CA 1.701 58.062 56.287 0.124 0.000 0.927 78 K CB -0.148 32.491 32.500 0.230 0.000 0.712 78 K HN 0.347 nan 8.250 nan 0.000 0.441 79 E N 0.605 120.849 120.200 0.074 0.000 2.110 79 E HA -0.211 4.141 4.350 0.003 0.000 0.193 79 E C 2.113 178.735 176.600 0.036 0.000 0.988 79 E CA 1.057 57.485 56.400 0.047 0.000 0.804 79 E CB -0.196 29.528 29.700 0.040 0.000 0.745 79 E HN 0.239 nan 8.360 nan 0.000 0.458 80 R N 0.915 121.437 120.500 0.037 0.000 2.073 80 R HA -0.042 4.300 4.340 0.003 0.000 0.234 80 R C 2.437 178.751 176.300 0.024 0.000 1.134 80 R CA 1.062 57.178 56.100 0.028 0.000 0.952 80 R CB -0.544 29.771 30.300 0.026 0.000 0.850 80 R HN 0.150 nan 8.270 nan 0.000 0.433 81 L N -0.325 120.914 121.223 0.026 0.000 2.156 81 L HA 0.036 4.378 4.340 0.003 0.000 0.208 81 L C 2.396 179.276 176.870 0.017 0.000 1.095 81 L CA 1.021 55.871 54.840 0.017 0.000 0.770 81 L CB -0.575 41.495 42.059 0.018 0.000 0.914 81 L HN 0.309 nan 8.230 nan 0.000 0.439 82 A N 0.155 122.990 122.820 0.025 0.000 2.015 82 A HA -0.053 4.268 4.320 0.003 0.000 0.219 82 A C 2.388 179.983 177.584 0.018 0.000 1.163 82 A CA 1.511 53.561 52.037 0.022 0.000 0.646 82 A CB -0.400 18.615 19.000 0.026 0.000 0.806 82 A HN 0.386 nan 8.150 nan 0.000 0.448 83 A N -0.785 122.046 122.820 0.018 0.000 2.178 83 A HA 0.409 4.730 4.320 0.003 0.000 0.211 83 A C 0.898 178.492 177.584 0.016 0.000 1.157 83 A CA -0.214 51.833 52.037 0.017 0.000 0.780 83 A CB -0.315 18.696 19.000 0.017 0.000 0.828 83 A HN 0.422 nan 8.150 nan 0.000 0.476 84 L N 1.146 122.378 121.223 0.016 0.000 2.485 84 L HA 0.157 4.499 4.340 0.003 0.000 0.275 84 L C -2.121 174.761 176.870 0.019 0.000 1.207 84 L CA -1.635 53.215 54.840 0.017 0.000 0.855 84 L CB 0.191 42.258 42.059 0.013 0.000 1.114 84 L HN 0.088 nan 8.230 nan 0.000 0.485 85 P HA 0.014 nan 4.420 nan 0.000 0.268 85 P C -0.577 176.740 177.300 0.029 0.000 1.208 85 P CA -0.202 62.913 63.100 0.026 0.000 0.777 85 P CB 0.488 32.205 31.700 0.029 0.000 0.875 86 E N 0.544 120.761 120.200 0.029 0.000 2.398 86 E HA 0.305 4.656 4.350 0.003 0.000 0.263 86 E C 1.199 177.826 176.600 0.044 0.000 1.046 86 E CA 1.151 57.570 56.400 0.032 0.000 0.908 86 E CB -0.132 29.586 29.700 0.030 0.000 0.963 86 E HN 0.704 nan 8.360 nan 0.000 0.431 87 G N 1.752 110.587 108.800 0.057 0.000 2.194 87 G HA2 -0.237 3.725 3.960 0.003 0.000 0.236 87 G HA3 -0.237 3.725 3.960 0.003 0.000 0.236 87 G C -0.112 174.848 174.900 0.100 0.000 0.987 87 G CA 0.040 45.187 45.100 0.078 0.000 0.635 87 G HN 0.463 nan 8.290 nan 0.000 0.520 88 V N 1.561 121.524 119.914 0.081 0.000 2.383 88 V HA 0.586 4.708 4.120 0.003 0.000 0.275 88 V C 0.090 176.245 176.094 0.102 0.000 1.036 88 V CA -0.609 61.747 62.300 0.094 0.000 0.889 88 V CB 1.310 33.168 31.823 0.058 0.000 0.985 88 V HN 0.337 nan 8.190 nan 0.000 0.459 89 F N 9.181 129.126 119.950 -0.009 0.000 2.421 89 F HA 0.517 5.046 4.527 0.002 0.000 0.358 89 F C -1.980 173.787 175.800 -0.055 0.000 1.115 89 F CA -2.122 55.855 58.000 -0.039 0.000 1.160 89 F CB 1.267 40.217 39.000 -0.083 0.000 1.123 89 F HN 0.327 nan 8.300 nan 0.000 0.508 90 P HA 0.348 nan 4.420 nan 0.000 0.292 90 P C -0.984 176.232 177.300 -0.141 0.000 1.283 90 P CA -0.285 62.731 63.100 -0.140 0.000 0.835 90 P CB 2.195 33.817 31.700 -0.131 0.000 1.017 91 I N 3.035 123.602 120.570 -0.004 0.000 2.439 91 I HA 0.232 4.404 4.170 0.003 0.000 0.283 91 I C -0.221 175.887 176.117 -0.015 0.000 1.023 91 I CA -1.091 60.215 61.300 0.009 0.000 1.100 91 I CB 2.144 40.178 38.000 0.056 0.000 1.238 91 I HN -0.017 nan 8.210 nan 0.000 0.445 92 V N 7.283 127.178 119.914 -0.031 0.000 2.364 92 V HA 0.370 4.491 4.120 0.003 0.000 0.272 92 V C 0.290 176.361 176.094 -0.038 0.000 1.036 92 V CA -0.451 61.835 62.300 -0.024 0.000 0.880 92 V CB 1.202 33.020 31.823 -0.007 0.000 0.991 92 V HN 0.477 nan 8.190 nan 0.000 0.460 93 L N 4.701 125.904 121.223 -0.033 0.000 2.357 93 L HA 0.938 5.280 4.340 0.003 0.000 0.273 93 L C 0.789 177.629 176.870 -0.050 0.000 1.080 93 L CA 0.013 54.827 54.840 -0.043 0.000 0.803 93 L CB 1.365 43.407 42.059 -0.029 0.000 1.174 93 L HN 0.792 nan 8.230 nan 0.000 0.443 94 G N 0.340 109.099 108.800 -0.068 0.000 2.634 94 G HA2 0.607 4.569 3.960 0.003 0.000 0.309 94 G HA3 0.607 4.569 3.960 0.003 0.000 0.309 94 G C -0.632 174.219 174.900 -0.082 0.000 1.299 94 G CA 0.127 45.185 45.100 -0.070 0.000 0.798 94 G HN 0.758 nan 8.290 nan 0.000 0.490 95 G N -1.159 107.593 108.800 -0.080 0.000 3.267 95 G HA2 0.449 4.411 3.960 0.003 0.000 0.200 95 G HA3 0.449 4.411 3.960 0.003 0.000 0.200 95 G C -0.763 174.078 174.900 -0.097 0.000 1.603 95 G CA -0.108 44.939 45.100 -0.089 0.000 0.753 95 G HN 0.518 nan 8.290 nan 0.000 0.755 96 D N 0.209 120.562 120.400 -0.079 0.000 2.730 96 D HA -0.037 4.605 4.640 0.003 0.000 0.225 96 D C 0.854 177.176 176.300 0.036 0.000 1.107 96 D CA 0.614 54.587 54.000 -0.045 0.000 0.837 96 D CB 0.545 41.352 40.800 0.012 0.000 1.171 96 D HN 0.517 nan 8.370 nan 0.000 0.498 97 H N 0.991 120.054 119.070 -0.012 0.000 2.561 97 H HA -0.065 4.493 4.556 0.002 0.000 0.278 97 H C 1.521 176.898 175.328 0.082 0.000 1.014 97 H CA 0.290 56.353 56.048 0.025 0.000 1.211 97 H CB 0.539 30.357 29.762 0.094 0.000 1.365 97 H HN 0.232 nan 8.280 nan 0.000 0.594 98 S N 0.622 116.446 115.700 0.206 0.000 2.419 98 S HA -0.172 4.300 4.470 0.003 0.000 0.235 98 S C 2.085 176.682 174.600 -0.005 0.000 1.019 98 S CA 1.160 59.417 58.200 0.095 0.000 0.982 98 S CB -0.218 63.027 63.200 0.074 0.000 0.789 98 S HN 0.496 nan 8.310 nan 0.000 0.490 99 L N 0.861 122.094 121.223 0.017 0.000 2.187 99 L HA 0.053 4.394 4.340 0.003 0.000 0.213 99 L C 1.855 178.700 176.870 -0.042 0.000 1.100 99 L CA 1.535 56.350 54.840 -0.040 0.000 0.765 99 L CB -1.310 40.740 42.059 -0.015 0.000 0.904 99 L HN -0.028 nan 8.230 nan 0.000 0.437 100 S N -0.112 115.629 115.700 0.069 0.000 2.469 100 S HA -0.066 4.405 4.470 0.003 0.000 0.238 100 S C 1.851 176.454 174.600 0.005 0.000 0.998 100 S CA 1.718 59.978 58.200 0.099 0.000 0.957 100 S CB -0.502 62.832 63.200 0.223 0.000 0.764 100 S HN 0.521 nan 8.310 nan 0.000 0.514 101 M N 0.633 120.146 119.600 -0.146 0.000 2.117 101 M HA -0.083 4.399 4.480 0.003 0.000 0.262 101 M C 2.459 178.528 176.300 -0.385 0.000 1.065 101 M CA 1.665 56.757 55.300 -0.347 0.000 1.114 101 M CB -0.792 31.327 32.600 -0.801 0.000 1.361 101 M HN 0.461 nan 8.290 nan 0.000 0.408 102 G N -0.178 108.370 108.800 -0.421 0.000 2.411 102 G HA2 -0.138 3.824 3.960 0.003 0.000 0.213 102 G HA3 -0.138 3.824 3.960 0.003 0.000 0.213 102 G C 1.654 176.558 174.900 0.006 0.000 1.166 102 G CA 0.831 45.859 45.100 -0.120 0.000 0.802 102 G HN 0.540 nan 8.290 nan 0.000 0.533 103 S N 0.551 116.245 115.700 -0.010 0.000 2.356 103 S HA -0.098 4.373 4.470 0.003 0.000 0.223 103 S C 2.297 176.889 174.600 -0.013 0.000 1.032 103 S CA 1.460 59.682 58.200 0.037 0.000 1.005 103 S CB -0.620 62.643 63.200 0.105 0.000 0.867 103 S HN 0.067 nan 8.310 nan 0.000 0.449 104 V N 2.760 122.591 119.914 -0.139 0.000 2.295 104 V HA -0.092 4.029 4.120 0.003 0.000 0.246 104 V C 3.180 179.219 176.094 -0.091 0.000 1.049 104 V CA 1.742 63.851 62.300 -0.317 0.000 1.024 104 V CB -1.500 30.146 31.823 -0.296 0.000 0.648 104 V HN 0.682 nan 8.190 nan 0.000 0.447 105 A N 0.163 122.992 122.820 0.015 0.000 1.972 105 A HA -0.048 4.273 4.320 0.003 0.000 0.219 105 A C 2.329 179.951 177.584 0.064 0.000 1.169 105 A CA 1.907 53.991 52.037 0.079 0.000 0.635 105 A CB -0.926 18.201 19.000 0.212 0.000 0.810 105 A HN 0.541 nan 8.150 nan 0.000 0.446 106 G N -0.927 107.910 108.800 0.062 0.000 2.408 106 G HA2 0.176 4.138 3.960 0.003 0.000 0.213 106 G HA3 0.176 4.138 3.960 0.003 0.000 0.213 106 G C 1.644 176.562 174.900 0.029 0.000 1.177 106 G CA 0.925 46.055 45.100 0.051 0.000 0.802 106 G HN 0.739 nan 8.290 nan 0.000 0.533 107 A N 0.873 123.707 122.820 0.024 0.000 2.119 107 A HA 0.453 4.775 4.320 0.003 0.000 0.217 107 A C 2.580 180.175 177.584 0.019 0.000 1.153 107 A CA 1.718 53.767 52.037 0.020 0.000 0.692 107 A CB -0.368 18.668 19.000 0.061 0.000 0.799 107 A HN 0.621 nan 8.150 nan 0.000 0.458 108 A N -0.547 122.282 122.820 0.015 0.000 2.014 108 A HA 0.078 4.400 4.320 0.003 0.000 0.218 108 A C 1.317 178.912 177.584 0.019 0.000 1.163 108 A CA 0.747 52.794 52.037 0.018 0.000 0.652 108 A CB -0.297 18.709 19.000 0.011 0.000 0.808 108 A HN 0.524 nan 8.150 nan 0.000 0.449 109 R N -2.183 118.328 120.500 0.018 0.000 3.333 109 R HA -0.226 4.116 4.340 0.003 0.000 0.256 109 R C 1.041 177.350 176.300 0.016 0.000 1.010 109 R CA 0.367 56.477 56.100 0.017 0.000 0.680 109 R CB -2.493 27.816 30.300 0.015 0.000 1.102 109 R HN 1.543 nan 8.270 nan 0.000 0.440 110 G N -0.563 108.246 108.800 0.016 0.000 2.220 110 G HA2 -0.417 3.544 3.960 0.003 0.000 0.269 110 G HA3 -0.417 3.544 3.960 0.003 0.000 0.269 110 G C 0.456 175.365 174.900 0.014 0.000 0.977 110 G CA 1.023 46.131 45.100 0.013 0.000 0.634 110 G HN 0.492 nan 8.290 nan 0.000 0.539 111 R N -0.333 120.178 120.500 0.017 0.000 2.574 111 R HA 0.567 4.909 4.340 0.003 0.000 0.266 111 R C 0.730 177.042 176.300 0.021 0.000 1.157 111 R CA -0.692 55.419 56.100 0.019 0.000 1.187 111 R CB 0.570 30.883 30.300 0.022 0.000 1.179 111 R HN 0.219 nan 8.270 nan 0.000 0.600 112 R N 1.385 121.898 120.500 0.022 0.000 2.202 112 R HA 0.242 4.583 4.340 0.003 0.000 0.334 112 R C -0.795 175.525 176.300 0.033 0.000 1.036 112 R CA -0.323 55.791 56.100 0.024 0.000 0.878 112 R CB 0.601 30.912 30.300 0.019 0.000 1.067 112 R HN 0.492 nan 8.270 nan 0.000 0.457 113 V N 1.040 120.978 119.914 0.041 0.000 2.914 113 V HA 0.807 4.928 4.120 0.003 0.000 0.314 113 V C -0.024 176.115 176.094 0.076 0.000 1.084 113 V CA -0.833 61.502 62.300 0.059 0.000 0.963 113 V CB 1.863 33.726 31.823 0.067 0.000 1.025 113 V HN 0.774 nan 8.190 nan 0.000 0.432 114 G N 1.468 110.326 108.800 0.095 0.000 2.377 114 G HA2 0.569 4.531 3.960 0.003 0.000 0.299 114 G HA3 0.569 4.531 3.960 0.003 0.000 0.299 114 G C -0.867 174.133 174.900 0.168 0.000 1.150 114 G CA -0.582 44.588 45.100 0.118 0.000 0.847 114 G HN 1.080 nan 8.290 nan 0.000 0.501 115 V N 2.574 122.603 119.914 0.191 0.000 2.357 115 V HA 0.265 4.386 4.120 0.003 0.000 0.284 115 V C -0.159 176.112 176.094 0.295 0.000 1.018 115 V CA -0.614 61.848 62.300 0.271 0.000 0.841 115 V CB 1.589 33.573 31.823 0.268 0.000 0.991 115 V HN 0.505 nan 8.190 nan 0.000 0.437 116 V N 4.942 125.036 119.914 0.300 0.000 2.294 116 V HA 0.282 4.403 4.120 0.003 0.000 0.272 116 V C -0.317 175.975 176.094 0.329 0.000 1.027 116 V CA -0.515 61.945 62.300 0.266 0.000 0.823 116 V CB 1.110 33.037 31.823 0.174 0.000 1.030 116 V HN 0.886 nan 8.190 nan 0.000 0.457 117 W N 5.990 127.374 121.300 0.140 0.000 2.317 117 W HA 0.488 5.149 4.660 0.002 0.000 0.327 117 W C -0.873 175.729 176.519 0.137 0.000 1.036 117 W CA -0.512 56.925 57.345 0.153 0.000 1.419 117 W CB 1.716 31.254 29.460 0.129 0.000 1.253 117 W HN 0.337 nan 8.180 nan 0.000 0.392 118 V N 6.746 126.753 119.914 0.155 0.000 2.320 118 V HA 0.205 4.327 4.120 0.003 0.000 0.265 118 V C -0.073 176.079 176.094 0.098 0.000 1.048 118 V CA 0.024 62.395 62.300 0.118 0.000 0.865 118 V CB 0.822 32.670 31.823 0.042 0.000 1.043 118 V HN 0.406 nan 8.190 nan 0.000 0.474 119 D N 3.066 123.589 120.400 0.205 0.000 2.609 119 D HA 0.541 5.182 4.640 0.003 0.000 0.239 119 D C 0.545 176.946 176.300 0.168 0.000 1.229 119 D CA -0.091 54.048 54.000 0.232 0.000 0.808 119 D CB 2.837 43.923 40.800 0.477 0.000 1.448 119 D HN 0.340 nan 8.370 nan 0.000 0.433 120 A N 1.507 124.377 122.820 0.084 0.000 2.067 120 A HA 0.056 4.377 4.320 0.003 0.000 0.217 120 A C 0.389 177.835 177.584 -0.229 0.000 1.156 120 A CA 1.098 53.066 52.037 -0.115 0.000 0.683 120 A CB -0.339 18.516 19.000 -0.242 0.000 0.808 120 A HN 0.577 nan 8.150 nan 0.000 0.455 121 H N -3.302 115.881 119.070 0.189 0.000 2.651 121 H HA 0.647 5.205 4.556 0.003 0.000 0.353 121 H C 0.982 176.450 175.328 0.233 0.000 1.178 121 H CA -0.065 56.097 56.048 0.191 0.000 1.224 121 H CB 1.614 31.500 29.762 0.206 0.000 1.702 121 H HN 0.060 nan 8.280 nan 0.000 0.550 122 A N 0.136 123.123 122.820 0.279 0.000 2.095 122 A HA 0.030 4.352 4.320 0.003 0.000 0.212 122 A C 0.212 177.848 177.584 0.087 0.000 1.162 122 A CA 0.450 52.573 52.037 0.143 0.000 0.753 122 A CB -0.160 18.878 19.000 0.062 0.000 0.840 122 A HN 0.850 nan 8.150 nan 0.000 0.468 123 D N -2.388 118.122 120.400 0.183 0.000 2.751 123 D HA -0.199 4.443 4.640 0.003 0.000 0.233 123 D C -0.195 176.106 176.300 0.001 0.000 1.149 123 D CA 0.850 54.908 54.000 0.097 0.000 0.682 123 D CB -1.556 39.321 40.800 0.129 0.000 1.068 123 D HN 0.483 nan 8.370 nan 0.000 0.429 124 F N 0.603 120.487 119.950 -0.109 0.000 2.772 124 F HA 0.248 4.777 4.527 0.004 0.000 0.302 124 F C 0.871 176.631 175.800 -0.067 0.000 1.136 124 F CA -0.502 57.423 58.000 -0.124 0.000 1.322 124 F CB 0.143 39.066 39.000 -0.127 0.000 0.967 124 F HN -0.189 nan 8.300 nan 0.000 0.513 125 N N -0.425 118.267 118.700 -0.013 0.000 2.463 125 N HA 0.459 5.200 4.740 0.003 0.000 0.270 125 N C -0.040 175.413 175.510 -0.093 0.000 1.205 125 N CA 0.016 53.053 53.050 -0.022 0.000 0.974 125 N CB 0.919 39.406 38.487 0.000 0.000 1.197 125 N HN 0.141 nan 8.380 nan 0.000 0.504 126 T N -2.858 111.660 114.554 -0.060 0.000 2.864 126 T HA 0.380 4.732 4.350 0.003 0.000 0.289 126 T C -2.322 172.363 174.700 -0.025 0.000 1.082 126 T CA -1.748 60.315 62.100 -0.061 0.000 1.009 126 T CB 1.694 70.523 68.868 -0.066 0.000 1.234 126 T HN 0.107 nan 8.240 nan 0.000 0.526 127 P HA -0.034 nan 4.420 nan 0.000 0.219 127 P C 0.865 178.163 177.300 -0.002 0.000 1.146 127 P CA 1.027 64.133 63.100 0.010 0.000 0.808 127 P CB 0.070 31.794 31.700 0.041 0.000 0.779 128 E N -1.799 118.394 120.200 -0.011 0.000 2.230 128 E HA -0.058 4.294 4.350 0.003 0.000 0.192 128 E C 1.830 178.429 176.600 -0.002 0.000 0.987 128 E CA 1.426 57.821 56.400 -0.009 0.000 0.841 128 E CB -0.918 28.774 29.700 -0.014 0.000 0.783 128 E HN 0.345 nan 8.360 nan 0.000 0.481 129 T N -3.299 111.255 114.554 -0.000 0.000 2.990 129 T HA 0.162 4.514 4.350 0.003 0.000 0.250 129 T C 1.091 175.798 174.700 0.012 0.000 1.041 129 T CA -0.241 61.866 62.100 0.010 0.000 1.010 129 T CB 0.162 69.043 68.868 0.021 0.000 1.003 129 T HN -0.045 nan 8.240 nan 0.000 0.499 130 S N 2.954 118.656 115.700 0.003 0.000 2.488 130 S HA 0.313 4.784 4.470 0.003 0.000 0.278 130 S C -1.494 173.107 174.600 0.001 0.000 1.259 130 S CA -1.218 56.982 58.200 -0.000 0.000 1.061 130 S CB 0.905 64.094 63.200 -0.018 0.000 0.910 130 S HN 0.213 nan 8.310 nan 0.000 0.491 131 P HA 0.018 nan 4.420 nan 0.000 0.225 131 P C 0.980 178.282 177.300 0.004 0.000 1.156 131 P CA 0.485 63.591 63.100 0.010 0.000 0.787 131 P CB 0.170 31.883 31.700 0.021 0.000 0.802 132 S N -2.787 112.910 115.700 -0.005 0.000 2.506 132 S HA 0.371 4.843 4.470 0.003 0.000 0.219 132 S C 1.712 176.292 174.600 -0.033 0.000 1.031 132 S CA 0.445 58.637 58.200 -0.014 0.000 0.911 132 S CB -0.612 62.581 63.200 -0.012 0.000 0.812 132 S HN 0.222 nan 8.310 nan 0.000 0.497 133 G N 1.730 110.504 108.800 -0.043 0.000 2.159 133 G HA2 -0.271 3.691 3.960 0.003 0.000 0.256 133 G HA3 -0.271 3.691 3.960 0.003 0.000 0.256 133 G C -0.262 174.581 174.900 -0.094 0.000 0.977 133 G CA 0.010 45.080 45.100 -0.050 0.000 0.652 133 G HN 0.618 nan 8.290 nan 0.000 0.531 134 N N -0.022 118.581 118.700 -0.161 0.000 2.470 134 N HA 0.359 5.100 4.740 0.003 0.000 0.268 134 N C 1.526 176.853 175.510 -0.305 0.000 1.136 134 N CA -0.173 52.672 53.050 -0.341 0.000 0.961 134 N CB 1.626 39.706 38.487 -0.678 0.000 1.067 134 N HN -0.003 nan 8.380 nan 0.000 0.468 135 V N 2.034 121.812 119.914 -0.226 0.000 2.626 135 V HA -0.219 3.903 4.120 0.003 0.000 0.252 135 V C 1.508 177.566 176.094 -0.060 0.000 1.067 135 V CA 1.514 63.750 62.300 -0.106 0.000 1.081 135 V CB -1.030 30.769 31.823 -0.040 0.000 0.686 135 V HN 0.801 nan 8.190 nan 0.000 0.468 136 H N -0.213 118.873 119.070 0.026 0.000 2.562 136 H HA 0.242 4.800 4.556 0.003 0.000 0.272 136 H C 1.501 176.860 175.328 0.052 0.000 1.019 136 H CA 0.772 56.849 56.048 0.048 0.000 1.160 136 H CB -0.530 29.261 29.762 0.049 0.000 1.334 136 H HN 0.297 nan 8.280 nan 0.000 0.611 137 G N -0.344 108.483 108.800 0.045 0.000 3.651 137 G HA2 0.248 4.210 3.960 0.003 0.000 0.279 137 G HA3 0.248 4.210 3.960 0.003 0.000 0.279 137 G C 0.585 175.492 174.900 0.012 0.000 1.024 137 G CA -0.237 44.901 45.100 0.063 0.000 0.813 137 G HN 0.438 nan 8.290 nan 0.000 0.518 138 M N 0.346 119.937 119.600 -0.016 0.000 2.268 138 M HA 0.187 4.669 4.480 0.003 0.000 0.355 138 M C -1.210 175.017 176.300 -0.121 0.000 0.938 138 M CA -0.490 54.761 55.300 -0.083 0.000 1.025 138 M CB 1.046 33.600 32.600 -0.078 0.000 1.773 138 M HN -0.089 nan 8.290 nan 0.000 0.613 139 P HA -0.201 nan 4.420 nan 0.000 0.215 139 P C 1.553 178.723 177.300 -0.215 0.000 1.157 139 P CA 1.311 64.372 63.100 -0.065 0.000 0.874 139 P CB 0.118 31.877 31.700 0.098 0.000 0.790 140 L N -0.305 120.631 121.223 -0.477 0.000 2.141 140 L HA 0.019 4.360 4.340 0.003 0.000 0.209 140 L C 2.559 179.148 176.870 -0.468 0.000 1.094 140 L CA 1.774 56.195 54.840 -0.698 0.000 0.763 140 L CB -1.596 39.767 42.059 -1.160 0.000 0.908 140 L HN -0.080 nan 8.230 nan 0.000 0.437 141 A N -1.304 121.117 122.820 -0.665 0.000 1.873 141 A HA -0.108 4.214 4.320 0.003 0.000 0.215 141 A C 2.244 179.521 177.584 -0.512 0.000 1.186 141 A CA 1.746 53.121 52.037 -1.104 0.000 0.616 141 A CB -0.990 17.374 19.000 -1.061 0.000 0.823 141 A HN 0.246 nan 8.150 nan 0.000 0.442 142 V N 0.225 119.963 119.914 -0.294 0.000 2.332 142 V HA -0.267 3.855 4.120 0.003 0.000 0.248 142 V C 2.538 178.592 176.094 -0.066 0.000 1.055 142 V CA 1.960 64.189 62.300 -0.119 0.000 1.038 142 V CB -0.769 31.045 31.823 -0.015 0.000 0.651 142 V HN 0.566 nan 8.190 nan 0.000 0.450 143 L N -0.227 120.944 121.223 -0.086 0.000 2.191 143 L HA -0.130 4.212 4.340 0.003 0.000 0.212 143 L C 2.262 179.112 176.870 -0.033 0.000 1.103 143 L CA 1.378 56.201 54.840 -0.028 0.000 0.769 143 L CB -0.378 41.656 42.059 -0.042 0.000 0.908 143 L HN 0.290 nan 8.230 nan 0.000 0.438 144 S N -0.718 114.932 115.700 -0.084 0.000 2.593 144 S HA 0.170 4.641 4.470 0.003 0.000 0.217 144 S C 1.298 175.875 174.600 -0.038 0.000 0.966 144 S CA 0.676 58.860 58.200 -0.027 0.000 0.914 144 S CB 0.481 63.710 63.200 0.048 0.000 0.776 144 S HN 0.641 nan 8.310 nan 0.000 0.523 145 G N 1.142 109.903 108.800 -0.064 0.000 2.134 145 G HA2 -0.187 3.775 3.960 0.003 0.000 0.209 145 G HA3 -0.187 3.775 3.960 0.003 0.000 0.209 145 G C -0.267 174.588 174.900 -0.075 0.000 0.993 145 G CA -0.406 44.665 45.100 -0.048 0.000 0.669 145 G HN 0.423 nan 8.290 nan 0.000 0.519 146 L N -0.135 121.003 121.223 -0.141 0.000 2.362 146 L HA 0.806 5.147 4.340 0.003 0.000 0.275 146 L C 0.806 177.586 176.870 -0.150 0.000 0.998 146 L CA -0.081 54.665 54.840 -0.157 0.000 0.820 146 L CB 1.870 43.786 42.059 -0.238 0.000 1.270 146 L HN 1.033 nan 8.230 nan 0.000 0.415 147 G N 0.648 109.393 108.800 -0.091 0.000 2.298 147 G HA2 -0.115 3.846 3.960 0.003 0.000 0.309 147 G HA3 -0.115 3.846 3.960 0.003 0.000 0.309 147 G C -1.157 173.741 174.900 -0.002 0.000 1.279 147 G CA -0.894 44.176 45.100 -0.050 0.000 1.042 147 G HN 0.735 nan 8.290 nan 0.000 0.480 148 H N 1.756 120.803 119.070 -0.039 0.000 3.094 148 H HA 0.289 4.846 4.556 0.003 0.000 0.320 148 H C -1.026 174.291 175.328 -0.019 0.000 1.000 148 H CA 0.373 56.407 56.048 -0.023 0.000 1.413 148 H CB 1.154 30.910 29.762 -0.011 0.000 1.405 148 H HN 0.162 nan 8.280 nan 0.000 0.586 149 P HA -0.215 nan 4.420 nan 0.000 0.216 149 P C 1.293 178.665 177.300 0.120 0.000 1.150 149 P CA 1.215 64.323 63.100 0.014 0.000 0.843 149 P CB 0.303 31.962 31.700 -0.068 0.000 0.787 150 R N -0.908 119.799 120.500 0.344 0.000 2.193 150 R HA -0.007 4.335 4.340 0.003 0.000 0.229 150 R C 2.111 178.460 176.300 0.082 0.000 1.110 150 R CA 1.006 57.214 56.100 0.179 0.000 0.988 150 R CB -1.133 29.244 30.300 0.128 0.000 0.871 150 R HN 0.349 nan 8.270 nan 0.000 0.458 151 L N -0.544 120.763 121.223 0.138 0.000 2.269 151 L HA 0.004 4.346 4.340 0.003 0.000 0.200 151 L C 2.367 179.303 176.870 0.110 0.000 1.069 151 L CA 1.167 56.113 54.840 0.177 0.000 0.804 151 L CB -0.712 41.480 42.059 0.223 0.000 0.987 151 L HN 0.160 nan 8.230 nan 0.000 0.468 152 T N -1.762 112.833 114.554 0.069 0.000 2.881 152 T HA -0.206 4.146 4.350 0.003 0.000 0.270 152 T C 1.503 176.175 174.700 -0.046 0.000 1.068 152 T CA 1.325 63.438 62.100 0.020 0.000 1.131 152 T CB -0.425 68.442 68.868 -0.000 0.000 0.871 152 T HN 0.570 nan 8.240 nan 0.000 0.479 153 E N 1.089 121.245 120.200 -0.073 0.000 2.338 153 E HA -0.032 4.320 4.350 0.003 0.000 0.197 153 E C 1.689 178.168 176.600 -0.202 0.000 1.007 153 E CA 0.858 57.194 56.400 -0.106 0.000 0.849 153 E CB -0.307 29.344 29.700 -0.082 0.000 0.774 153 E HN 0.526 nan 8.360 nan 0.000 0.506 154 V N -0.723 118.965 119.914 -0.377 0.000 3.048 154 V HA 0.056 4.178 4.120 0.003 0.000 0.241 154 V C 1.043 176.721 176.094 -0.693 0.000 1.129 154 V CA 0.461 62.346 62.300 -0.690 0.000 1.128 154 V CB -0.195 30.841 31.823 -1.312 0.000 0.849 154 V HN 0.190 nan 8.190 nan 0.000 0.475 155 F N 0.031 119.977 119.950 -0.007 0.000 2.678 155 F HA 0.404 4.933 4.527 0.003 0.000 0.305 155 F C 1.197 176.984 175.800 -0.021 0.000 1.090 155 F CA -0.905 57.089 58.000 -0.011 0.000 1.272 155 F CB -0.116 38.880 39.000 -0.007 0.000 1.060 155 F HN -0.098 nan 8.300 nan 0.000 0.576 156 R N 1.797 122.346 120.500 0.082 0.000 2.483 156 R HA 0.266 4.608 4.340 0.003 0.000 0.329 156 R C 0.521 176.843 176.300 0.037 0.000 0.961 156 R CA 0.727 56.852 56.100 0.041 0.000 1.041 156 R CB 0.199 30.501 30.300 0.005 0.000 0.930 156 R HN 0.261 nan 8.270 nan 0.000 0.413 157 A N 4.295 127.138 122.820 0.040 0.000 2.606 157 A HA 0.203 4.525 4.320 0.003 0.000 0.230 157 A C -0.511 177.087 177.584 0.023 0.000 1.279 157 A CA -0.155 51.901 52.037 0.031 0.000 1.010 157 A CB 0.944 19.968 19.000 0.039 0.000 1.271 157 A HN 0.472 nan 8.150 nan 0.000 0.584 158 V N 0.037 119.965 119.914 0.024 0.000 3.078 158 V HA 0.450 4.572 4.120 0.003 0.000 0.311 158 V C -1.847 174.267 176.094 0.034 0.000 1.138 158 V CA -0.790 61.529 62.300 0.030 0.000 1.007 158 V CB 2.052 33.898 31.823 0.040 0.000 1.045 158 V HN 0.324 nan 8.190 nan 0.000 0.432 159 D N 5.295 125.718 120.400 0.038 0.000 2.225 159 D HA 0.383 5.025 4.640 0.003 0.000 0.248 159 D C -1.745 174.590 176.300 0.058 0.000 1.096 159 D CA -1.785 52.239 54.000 0.040 0.000 0.863 159 D CB 2.524 43.341 40.800 0.028 0.000 1.156 159 D HN 0.372 nan 8.370 nan 0.000 0.450 160 P HA -0.205 nan 4.420 nan 0.000 0.220 160 P C 1.080 178.422 177.300 0.070 0.000 1.144 160 P CA 1.242 64.393 63.100 0.086 0.000 0.800 160 P CB 0.034 31.799 31.700 0.108 0.000 0.772 161 K N -0.378 120.062 120.400 0.065 0.000 2.365 161 K HA -0.066 4.256 4.320 0.003 0.000 0.199 161 K C 0.612 177.265 176.600 0.089 0.000 1.045 161 K CA 1.075 57.410 56.287 0.079 0.000 0.962 161 K CB -0.353 32.162 32.500 0.025 0.000 0.759 161 K HN -0.016 nan 8.250 nan 0.000 0.469 162 D N 1.545 121.990 120.400 0.073 0.000 2.427 162 D HA 0.109 4.751 4.640 0.003 0.000 0.224 162 D C -0.678 175.702 176.300 0.133 0.000 1.157 162 D CA -0.002 54.045 54.000 0.077 0.000 0.828 162 D CB 0.879 41.708 40.800 0.049 0.000 0.974 162 D HN -0.036 nan 8.370 nan 0.000 0.498 163 V N 1.060 121.063 119.914 0.148 0.000 2.495 163 V HA 0.370 4.491 4.120 0.003 0.000 0.298 163 V C 0.037 176.208 176.094 0.128 0.000 1.031 163 V CA -0.762 61.616 62.300 0.131 0.000 0.871 163 V CB 2.590 34.450 31.823 0.063 0.000 0.988 163 V HN -0.224 nan 8.190 nan 0.000 0.432 164 V N 6.352 126.364 119.914 0.164 0.000 2.483 164 V HA 0.483 4.605 4.120 0.003 0.000 0.297 164 V C -0.379 175.826 176.094 0.186 0.000 1.027 164 V CA -0.476 61.912 62.300 0.146 0.000 0.855 164 V CB 1.810 33.764 31.823 0.218 0.000 0.995 164 V HN 0.649 nan 8.190 nan 0.000 0.424 165 L N 5.327 126.626 121.223 0.126 0.000 2.289 165 L HA 0.704 5.046 4.340 0.003 0.000 0.285 165 L C -0.666 176.335 176.870 0.218 0.000 1.049 165 L CA -0.497 54.449 54.840 0.176 0.000 0.804 165 L CB 1.868 43.963 42.059 0.060 0.000 1.195 165 L HN 0.394 nan 8.230 nan 0.000 0.428 166 V N 1.927 121.981 119.914 0.232 0.000 2.638 166 V HA 0.620 4.741 4.120 0.003 0.000 0.306 166 V C 0.640 176.820 176.094 0.142 0.000 1.052 166 V CA 0.096 62.513 62.300 0.194 0.000 0.885 166 V CB 1.453 33.361 31.823 0.142 0.000 0.999 166 V HN 0.947 nan 8.190 nan 0.000 0.424 167 G N 3.563 112.429 108.800 0.110 0.000 2.176 167 G HA2 -0.202 3.760 3.960 0.003 0.000 0.253 167 G HA3 -0.202 3.760 3.960 0.003 0.000 0.253 167 G C 0.188 175.112 174.900 0.039 0.000 0.979 167 G CA 0.015 45.153 45.100 0.063 0.000 0.641 167 G HN 0.836 nan 8.290 nan 0.000 0.530 168 V N 1.648 121.598 119.914 0.060 0.000 2.694 168 V HA 0.311 4.432 4.120 0.003 0.000 0.306 168 V C 1.570 177.647 176.094 -0.029 0.000 1.054 168 V CA 1.564 63.880 62.300 0.027 0.000 1.161 168 V CB 1.092 32.944 31.823 0.049 0.000 0.916 168 V HN 0.719 nan 8.190 nan 0.000 0.490 169 R N 1.888 122.344 120.500 -0.074 0.000 2.526 169 R HA 0.296 4.638 4.340 0.003 0.000 0.346 169 R C 0.104 176.357 176.300 -0.078 0.000 0.926 169 R CA -0.031 56.012 56.100 -0.095 0.000 1.147 169 R CB 0.692 30.925 30.300 -0.111 0.000 1.629 169 R HN 0.538 nan 8.270 nan 0.000 0.516 170 S N 1.212 116.868 115.700 -0.074 0.000 2.736 170 S HA 0.588 5.060 4.470 0.003 0.000 0.285 170 S C -1.293 173.346 174.600 0.065 0.000 1.163 170 S CA -0.593 57.598 58.200 -0.015 0.000 1.025 170 S CB 0.913 64.082 63.200 -0.052 0.000 1.030 170 S HN 0.267 nan 8.310 nan 0.000 0.486 171 L N 3.343 124.609 121.223 0.072 0.000 2.388 171 L HA 0.621 4.962 4.340 0.003 0.000 0.264 171 L C -0.780 176.138 176.870 0.080 0.000 0.998 171 L CA -1.002 53.889 54.840 0.085 0.000 0.817 171 L CB 2.101 44.193 42.059 0.056 0.000 1.338 171 L HN 0.515 nan 8.230 nan 0.000 0.414 172 D N 2.156 122.607 120.400 0.084 0.000 2.225 172 D HA 0.222 4.864 4.640 0.003 0.000 0.249 172 D C -1.686 174.646 176.300 0.053 0.000 1.052 172 D CA -1.474 52.567 54.000 0.067 0.000 0.909 172 D CB 1.974 42.814 40.800 0.067 0.000 1.186 172 D HN 0.184 nan 8.370 nan 0.000 0.431 173 P HA -0.172 nan 4.420 nan 0.000 0.217 173 P C 1.379 178.699 177.300 0.033 0.000 1.162 173 P CA 1.619 64.738 63.100 0.032 0.000 0.901 173 P CB 0.216 31.932 31.700 0.027 0.000 0.793 174 G N -0.654 108.168 108.800 0.036 0.000 2.432 174 G HA2 -0.244 3.718 3.960 0.003 0.000 0.219 174 G HA3 -0.244 3.718 3.960 0.003 0.000 0.219 174 G C 1.523 176.460 174.900 0.061 0.000 1.135 174 G CA 0.520 45.643 45.100 0.040 0.000 0.767 174 G HN 0.283 nan 8.290 nan 0.000 0.550 175 E N 0.452 120.696 120.200 0.073 0.000 2.058 175 E HA -0.143 4.208 4.350 0.003 0.000 0.194 175 E C 2.546 179.190 176.600 0.073 0.000 0.997 175 E CA 1.052 57.519 56.400 0.111 0.000 0.801 175 E CB -0.062 29.702 29.700 0.108 0.000 0.746 175 E HN 0.408 nan 8.360 nan 0.000 0.450 176 K N 0.365 120.786 120.400 0.035 0.000 2.063 176 K HA -0.203 4.118 4.320 0.003 0.000 0.208 176 K C 2.304 178.901 176.600 -0.004 0.000 1.048 176 K CA 1.111 57.398 56.287 0.000 0.000 0.928 176 K CB -0.229 32.274 32.500 0.005 0.000 0.713 176 K HN 0.020 nan 8.250 nan 0.000 0.442 177 R N 1.394 121.905 120.500 0.019 0.000 2.070 177 R HA -0.101 4.241 4.340 0.003 0.000 0.233 177 R C 2.348 178.668 176.300 0.034 0.000 1.137 177 R CA 1.237 57.348 56.100 0.018 0.000 0.945 177 R CB -0.295 30.019 30.300 0.024 0.000 0.845 177 R HN 0.143 nan 8.270 nan 0.000 0.430 178 L N 0.728 122.003 121.223 0.086 0.000 2.079 178 L HA -0.214 4.127 4.340 0.003 0.000 0.210 178 L C 2.472 179.419 176.870 0.128 0.000 1.081 178 L CA 1.149 56.095 54.840 0.177 0.000 0.752 178 L CB -0.350 41.898 42.059 0.314 0.000 0.896 178 L HN 0.301 nan 8.230 nan 0.000 0.433 179 L N -0.573 120.605 121.223 -0.076 0.000 2.093 179 L HA -0.189 4.153 4.340 0.003 0.000 0.208 179 L C 2.616 179.357 176.870 -0.214 0.000 1.085 179 L CA 1.266 55.872 54.840 -0.391 0.000 0.755 179 L CB -0.335 41.465 42.059 -0.431 0.000 0.904 179 L HN 0.184 nan 8.230 nan 0.000 0.435 180 K N 0.004 120.337 120.400 -0.113 0.000 2.057 180 K HA -0.161 4.160 4.320 0.003 0.000 0.206 180 K C 1.930 178.500 176.600 -0.050 0.000 1.050 180 K CA 1.337 57.576 56.287 -0.080 0.000 0.935 180 K CB -0.066 32.403 32.500 -0.052 0.000 0.715 180 K HN 0.330 nan 8.250 nan 0.000 0.439 181 E N 0.128 120.317 120.200 -0.019 0.000 2.274 181 E HA -0.089 4.263 4.350 0.003 0.000 0.194 181 E C 1.607 178.215 176.600 0.015 0.000 0.996 181 E CA 0.676 57.078 56.400 0.003 0.000 0.840 181 E CB 0.130 29.842 29.700 0.020 0.000 0.772 181 E HN 0.298 nan 8.360 nan 0.000 0.491 182 A N 0.430 123.262 122.820 0.019 0.000 2.195 182 A HA 0.278 4.599 4.320 0.003 0.000 0.210 182 A C 1.619 179.196 177.584 -0.012 0.000 1.165 182 A CA 0.615 52.678 52.037 0.043 0.000 0.806 182 A CB -0.079 19.007 19.000 0.144 0.000 0.847 182 A HN 0.256 nan 8.150 nan 0.000 0.482 183 G N -0.287 108.480 108.800 -0.055 0.000 2.295 183 G HA2 -0.162 3.799 3.960 0.003 0.000 0.287 183 G HA3 -0.162 3.799 3.960 0.003 0.000 0.287 183 G C 0.033 174.877 174.900 -0.094 0.000 1.055 183 G CA 0.229 45.290 45.100 -0.065 0.000 0.922 183 G HN 0.742 nan 8.290 nan 0.000 0.503 184 V N 0.383 120.185 119.914 -0.187 0.000 2.555 184 V HA 0.384 4.505 4.120 0.003 0.000 0.286 184 V C 1.190 177.142 176.094 -0.238 0.000 1.044 184 V CA -0.558 61.609 62.300 -0.222 0.000 1.026 184 V CB 1.330 32.898 31.823 -0.425 0.000 0.981 184 V HN 0.602 nan 8.190 nan 0.000 0.480 185 R N 4.707 125.064 120.500 -0.238 0.000 2.421 185 R HA 0.322 4.663 4.340 0.003 0.000 0.305 185 R C -1.078 175.006 176.300 -0.360 0.000 1.039 185 R CA 0.290 56.155 56.100 -0.391 0.000 1.003 185 R CB 0.220 30.133 30.300 -0.645 0.000 0.959 185 R HN 0.477 nan 8.270 nan 0.000 0.427 186 V N 6.860 126.522 119.914 -0.421 0.000 2.483 186 V HA 0.328 4.450 4.120 0.003 0.000 0.297 186 V C -1.177 174.699 176.094 -0.363 0.000 1.027 186 V CA -0.727 61.393 62.300 -0.300 0.000 0.855 186 V CB 1.446 33.152 31.823 -0.195 0.000 0.995 186 V HN 0.633 nan 8.190 nan 0.000 0.424 187 Y N 3.025 123.310 120.300 -0.024 0.000 2.587 187 Y HA 0.479 5.030 4.550 0.002 0.000 0.328 187 Y C 1.140 177.048 175.900 0.012 0.000 0.980 187 Y CA -0.609 57.489 58.100 -0.003 0.000 1.272 187 Y CB 1.482 39.942 38.460 -0.000 0.000 1.094 187 Y HN 0.788 nan 8.280 nan 0.000 0.503 188 T N -1.247 113.385 114.554 0.131 0.000 2.770 188 T HA 0.114 4.465 4.350 0.003 0.000 0.281 188 T C 1.452 176.188 174.700 0.059 0.000 0.981 188 T CA -0.806 61.341 62.100 0.079 0.000 0.955 188 T CB 0.717 69.636 68.868 0.085 0.000 1.060 188 T HN 0.464 nan 8.240 nan 0.000 0.531 189 M N 0.105 119.678 119.600 -0.045 0.000 2.346 189 M HA -0.052 4.429 4.480 0.003 0.000 0.263 189 M C 1.913 178.184 176.300 -0.049 0.000 1.064 189 M CA 1.487 56.745 55.300 -0.070 0.000 1.083 189 M CB -1.784 30.734 32.600 -0.136 0.000 1.399 189 M HN 0.803 nan 8.290 nan 0.000 0.435 190 H N -0.469 118.621 119.070 0.033 0.000 2.321 190 H HA -0.131 4.426 4.556 0.002 0.000 0.300 190 H C 1.952 177.306 175.328 0.043 0.000 1.087 190 H CA 1.470 57.536 56.048 0.030 0.000 1.319 190 H CB 0.129 29.904 29.762 0.021 0.000 1.379 190 H HN 0.297 nan 8.280 nan 0.000 0.501 191 E N 0.099 120.419 120.200 0.200 0.000 2.106 191 E HA -0.098 4.253 4.350 0.003 0.000 0.192 191 E C 2.294 178.961 176.600 0.112 0.000 0.984 191 E CA 0.683 57.188 56.400 0.174 0.000 0.806 191 E CB -0.073 29.795 29.700 0.280 0.000 0.750 191 E HN 0.222 nan 8.360 nan 0.000 0.458 192 V N 1.446 121.410 119.914 0.083 0.000 2.427 192 V HA -0.216 3.906 4.120 0.003 0.000 0.248 192 V C 1.329 177.440 176.094 0.030 0.000 1.051 192 V CA 1.841 64.161 62.300 0.033 0.000 1.048 192 V CB -0.409 31.426 31.823 0.019 0.000 0.666 192 V HN 0.199 nan 8.190 nan 0.000 0.456 193 D N -0.571 119.855 120.400 0.043 0.000 2.269 193 D HA -0.088 4.554 4.640 0.003 0.000 0.208 193 D C 2.362 178.689 176.300 0.044 0.000 0.963 193 D CA 0.809 54.833 54.000 0.040 0.000 0.864 193 D CB -0.000 40.829 40.800 0.049 0.000 0.936 193 D HN 0.240 nan 8.370 nan 0.000 0.505 194 R N -0.426 120.108 120.500 0.056 0.000 2.087 194 R HA 0.255 4.597 4.340 0.003 0.000 0.216 194 R C 2.202 178.522 176.300 0.033 0.000 1.114 194 R CA 0.485 56.614 56.100 0.048 0.000 1.002 194 R CB -0.124 30.212 30.300 0.060 0.000 0.903 194 R HN 0.110 nan 8.270 nan 0.000 0.445 195 L N -1.210 120.032 121.223 0.032 0.000 2.354 195 L HA 0.378 4.719 4.340 0.003 0.000 0.212 195 L C 0.666 177.531 176.870 -0.008 0.000 1.091 195 L CA 0.257 55.104 54.840 0.011 0.000 0.828 195 L CB -0.346 41.717 42.059 0.006 0.000 0.973 195 L HN 0.370 nan 8.230 nan 0.000 0.461 196 G N -0.291 108.502 108.800 -0.010 0.000 2.690 196 G HA2 -0.176 3.785 3.960 0.003 0.000 0.686 196 G HA3 -0.176 3.785 3.960 0.003 0.000 0.686 196 G C 0.081 174.955 174.900 -0.045 0.000 1.277 196 G CA -0.463 44.626 45.100 -0.019 0.000 0.799 196 G HN -0.238 nan 8.290 nan 0.000 0.613 197 V N 1.405 121.293 119.914 -0.043 0.000 2.667 197 V HA 0.040 4.161 4.120 0.003 0.000 0.252 197 V C 3.121 179.171 176.094 -0.073 0.000 1.065 197 V CA 3.067 65.328 62.300 -0.064 0.000 1.083 197 V CB -0.784 31.012 31.823 -0.044 0.000 0.692 197 V HN 1.562 nan 8.190 nan 0.000 0.468 198 A N 0.922 123.711 122.820 -0.052 0.000 1.858 198 A HA -0.264 4.058 4.320 0.003 0.000 0.216 198 A C 2.320 179.868 177.584 -0.059 0.000 1.190 198 A CA 2.197 54.206 52.037 -0.046 0.000 0.617 198 A CB -0.508 18.475 19.000 -0.028 0.000 0.827 198 A HN 0.518 nan 8.150 nan 0.000 0.443 199 R N -0.046 120.417 120.500 -0.061 0.000 2.092 199 R HA 0.001 4.343 4.340 0.003 0.000 0.231 199 R C 1.786 178.008 176.300 -0.130 0.000 1.119 199 R CA 1.716 57.777 56.100 -0.066 0.000 0.970 199 R CB -0.588 29.686 30.300 -0.042 0.000 0.864 199 R HN 0.518 nan 8.270 nan 0.000 0.440 200 I N 0.636 121.080 120.570 -0.211 0.000 2.252 200 I HA -0.201 3.971 4.170 0.003 0.000 0.245 200 I C 2.396 178.305 176.117 -0.346 0.000 1.102 200 I CA 1.213 62.239 61.300 -0.456 0.000 1.385 200 I CB -0.402 37.290 38.000 -0.513 0.000 1.064 200 I HN 0.375 nan 8.210 nan 0.000 0.414 201 A N 0.451 123.161 122.820 -0.184 0.000 1.902 201 A HA -0.241 4.080 4.320 0.003 0.000 0.217 201 A C 2.172 179.720 177.584 -0.060 0.000 1.181 201 A CA 1.795 53.772 52.037 -0.101 0.000 0.623 201 A CB -0.550 18.413 19.000 -0.062 0.000 0.818 201 A HN 0.417 nan 8.150 nan 0.000 0.443 202 E N -0.373 119.794 120.200 -0.056 0.000 2.077 202 E HA -0.175 4.177 4.350 0.003 0.000 0.193 202 E C 1.997 178.600 176.600 0.005 0.000 0.989 202 E CA 1.344 57.733 56.400 -0.018 0.000 0.800 202 E CB -0.141 29.550 29.700 -0.015 0.000 0.746 202 E HN 0.721 nan 8.360 nan 0.000 0.452 203 E N 0.037 120.225 120.200 -0.020 0.000 2.204 203 E HA -0.144 4.208 4.350 0.003 0.000 0.194 203 E C 2.042 178.716 176.600 0.124 0.000 0.989 203 E CA 0.669 57.102 56.400 0.055 0.000 0.824 203 E CB 0.190 29.923 29.700 0.055 0.000 0.756 203 E HN 0.082 nan 8.360 nan 0.000 0.477 204 V N 1.265 121.211 119.914 0.054 0.000 2.270 204 V HA -0.247 3.874 4.120 0.003 0.000 0.245 204 V C 2.267 178.449 176.094 0.147 0.000 1.043 204 V CA 1.413 63.794 62.300 0.134 0.000 1.014 204 V CB -0.364 31.500 31.823 0.067 0.000 0.645 204 V HN 0.281 nan 8.190 nan 0.000 0.447 205 L N -0.198 121.078 121.223 0.088 0.000 2.079 205 L HA -0.212 4.130 4.340 0.003 0.000 0.210 205 L C 2.575 179.496 176.870 0.084 0.000 1.081 205 L CA 1.672 56.559 54.840 0.078 0.000 0.752 205 L CB -0.566 41.523 42.059 0.049 0.000 0.896 205 L HN 0.296 nan 8.230 nan 0.000 0.433 206 K N -0.146 120.310 120.400 0.094 0.000 2.031 206 K HA -0.223 4.099 4.320 0.003 0.000 0.205 206 K C 2.173 178.839 176.600 0.111 0.000 1.049 206 K CA 1.472 57.812 56.287 0.089 0.000 0.939 206 K CB -0.335 32.218 32.500 0.088 0.000 0.717 206 K HN 0.223 nan 8.250 nan 0.000 0.438 207 H N -0.437 118.676 119.070 0.072 0.000 2.457 207 H HA 0.036 4.593 4.556 0.002 0.000 0.297 207 H C 0.429 175.795 175.328 0.063 0.000 1.092 207 H CA 1.774 57.866 56.048 0.074 0.000 1.309 207 H CB 0.141 29.967 29.762 0.105 0.000 1.382 207 H HN 0.167 nan 8.280 nan 0.000 0.535 208 L N 1.747 123.012 121.223 0.071 0.000 3.141 208 L HA 0.166 4.508 4.340 0.003 0.000 0.267 208 L C 0.137 177.022 176.870 0.026 0.000 1.281 208 L CA -0.422 54.432 54.840 0.024 0.000 1.037 208 L CB 0.094 42.216 42.059 0.105 0.000 1.407 208 L HN 0.305 nan 8.230 nan 0.000 0.566 209 Q N 0.617 120.425 119.800 0.014 0.000 2.361 209 Q HA 0.255 4.597 4.340 0.003 0.000 0.276 209 Q C 1.038 177.046 176.000 0.014 0.000 1.022 209 Q CA 0.809 56.624 55.803 0.021 0.000 0.898 209 Q CB 0.807 29.557 28.738 0.019 0.000 1.246 209 Q HN 0.351 nan 8.270 nan 0.000 0.410 210 G N 2.318 111.131 108.800 0.023 0.000 2.184 210 G HA2 -0.247 3.715 3.960 0.003 0.000 0.264 210 G HA3 -0.247 3.715 3.960 0.003 0.000 0.264 210 G C -0.141 174.774 174.900 0.026 0.000 0.975 210 G CA 0.317 45.429 45.100 0.021 0.000 0.642 210 G HN 0.526 nan 8.290 nan 0.000 0.536 211 L N 0.435 121.678 121.223 0.033 0.000 2.331 211 L HA 0.525 4.867 4.340 0.003 0.000 0.275 211 L C -2.146 174.757 176.870 0.056 0.000 1.022 211 L CA -2.432 52.432 54.840 0.041 0.000 0.812 211 L CB 1.885 43.969 42.059 0.041 0.000 1.257 211 L HN -0.160 nan 8.230 nan 0.000 0.435 212 P HA 0.249 nan 4.420 nan 0.000 0.275 212 P C -1.109 176.243 177.300 0.086 0.000 1.228 212 P CA -0.111 63.030 63.100 0.069 0.000 0.786 212 P CB 0.648 32.384 31.700 0.060 0.000 0.927 213 L N 2.865 124.147 121.223 0.098 0.000 2.322 213 L HA 0.411 4.753 4.340 0.003 0.000 0.281 213 L C 0.296 177.242 176.870 0.126 0.000 1.014 213 L CA -0.665 54.246 54.840 0.119 0.000 0.815 213 L CB 1.241 43.365 42.059 0.109 0.000 1.247 213 L HN 0.486 nan 8.230 nan 0.000 0.421 214 H N 3.822 122.928 119.070 0.060 0.000 2.551 214 H HA 0.426 4.983 4.556 0.003 0.000 0.321 214 H C -1.505 173.867 175.328 0.073 0.000 1.028 214 H CA -0.481 55.589 56.048 0.036 0.000 1.215 214 H CB 1.779 31.564 29.762 0.038 0.000 1.414 214 H HN 0.270 nan 8.280 nan 0.000 0.480 215 V N 4.756 124.530 119.914 -0.233 0.000 2.370 215 V HA 0.133 4.255 4.120 0.003 0.000 0.279 215 V C 0.472 176.451 176.094 -0.193 0.000 1.029 215 V CA -0.496 61.751 62.300 -0.087 0.000 0.870 215 V CB 1.322 33.115 31.823 -0.051 0.000 0.984 215 V HN 0.769 nan 8.190 nan 0.000 0.451 216 S N 5.531 121.213 115.700 -0.030 0.000 2.520 216 S HA 0.543 5.014 4.470 0.003 0.000 0.324 216 S C -0.814 173.635 174.600 -0.252 0.000 1.069 216 S CA -0.499 57.605 58.200 -0.160 0.000 1.121 216 S CB 0.420 63.408 63.200 -0.353 0.000 0.971 216 S HN 0.551 nan 8.310 nan 0.000 0.463 217 L N 5.660 126.745 121.223 -0.230 0.000 2.262 217 L HA 0.544 4.886 4.340 0.003 0.000 0.288 217 L C -0.424 176.279 176.870 -0.278 0.000 1.035 217 L CA -0.190 54.532 54.840 -0.198 0.000 0.820 217 L CB 1.152 43.134 42.059 -0.128 0.000 1.204 217 L HN 0.529 nan 8.230 nan 0.000 0.424 218 D N 3.735 123.978 120.400 -0.261 0.000 2.249 218 D HA 0.268 4.909 4.640 0.003 0.000 0.246 218 D C 0.902 177.135 176.300 -0.113 0.000 1.114 218 D CA 0.298 54.136 54.000 -0.270 0.000 0.854 218 D CB 2.222 42.941 40.800 -0.135 0.000 1.132 218 D HN 0.716 nan 8.370 nan 0.000 0.461 219 A N 4.049 126.804 122.820 -0.108 0.000 1.986 219 A HA -0.239 4.082 4.320 0.003 0.000 0.220 219 A C 1.516 179.095 177.584 -0.009 0.000 1.171 219 A CA 1.894 53.902 52.037 -0.048 0.000 0.640 219 A CB -0.369 18.600 19.000 -0.052 0.000 0.811 219 A HN 0.719 nan 8.150 nan 0.000 0.451 220 D N -0.482 119.924 120.400 0.011 0.000 2.378 220 D HA -0.061 4.581 4.640 0.003 0.000 0.222 220 D C 1.351 177.671 176.300 0.033 0.000 0.980 220 D CA 0.909 54.935 54.000 0.045 0.000 0.907 220 D CB -0.699 40.171 40.800 0.116 0.000 0.899 220 D HN 0.189 nan 8.370 nan 0.000 0.527 221 V N -0.023 119.908 119.914 0.029 0.000 2.626 221 V HA -0.005 4.116 4.120 0.003 0.000 0.252 221 V C 1.105 177.213 176.094 0.023 0.000 1.067 221 V CA 0.596 62.911 62.300 0.026 0.000 1.081 221 V CB -0.298 31.545 31.823 0.033 0.000 0.686 221 V HN 0.193 nan 8.190 nan 0.000 0.468 222 L N 1.092 122.334 121.223 0.031 0.000 2.439 222 L HA 0.200 4.542 4.340 0.003 0.000 0.269 222 L C 0.564 177.451 176.870 0.029 0.000 1.179 222 L CA 0.030 54.897 54.840 0.045 0.000 0.828 222 L CB 0.091 42.189 42.059 0.065 0.000 1.106 222 L HN 0.200 nan 8.230 nan 0.000 0.467 223 D N 4.677 125.095 120.400 0.030 0.000 2.487 223 D HA -0.016 4.625 4.640 0.003 0.000 0.243 223 D C -1.504 174.805 176.300 0.015 0.000 1.154 223 D CA -1.058 52.953 54.000 0.018 0.000 0.876 223 D CB 1.435 42.247 40.800 0.019 0.000 1.161 223 D HN 0.322 nan 8.370 nan 0.000 0.478 224 P HA -0.108 nan 4.420 nan 0.000 0.225 224 P C 1.158 178.460 177.300 0.002 0.000 1.148 224 P CA 0.740 63.844 63.100 0.007 0.000 0.779 224 P CB 0.259 31.965 31.700 0.010 0.000 0.780 225 T N 0.042 114.598 114.554 0.003 0.000 2.904 225 T HA -0.059 4.293 4.350 0.003 0.000 0.267 225 T C 1.649 176.346 174.700 -0.004 0.000 1.059 225 T CA 0.776 62.876 62.100 0.000 0.000 1.137 225 T CB -0.412 68.457 68.868 0.003 0.000 0.879 225 T HN 0.041 nan 8.240 nan 0.000 0.467 226 L N 0.350 121.573 121.223 -0.001 0.000 2.253 226 L HA 0.526 4.868 4.340 0.003 0.000 0.205 226 L C 0.865 177.721 176.870 -0.024 0.000 1.078 226 L CA 0.748 55.583 54.840 -0.009 0.000 0.805 226 L CB -0.138 41.929 42.059 0.013 0.000 0.963 226 L HN 0.075 nan 8.230 nan 0.000 0.459 227 A N 0.269 123.082 122.820 -0.011 0.000 3.030 227 A HA 0.552 4.874 4.320 0.003 0.000 0.335 227 A C -1.992 175.586 177.584 -0.011 0.000 1.089 227 A CA -0.796 51.231 52.037 -0.017 0.000 0.807 227 A CB -0.040 18.957 19.000 -0.005 0.000 1.099 227 A HN 0.221 nan 8.150 nan 0.000 0.474 228 P HA -0.078 nan 4.420 nan 0.000 0.221 228 P C 1.077 178.369 177.300 -0.014 0.000 1.150 228 P CA 1.247 64.340 63.100 -0.011 0.000 0.800 228 P CB 0.102 31.794 31.700 -0.014 0.000 0.787 229 G N 1.494 110.281 108.800 -0.021 0.000 3.102 229 G HA2 0.362 4.324 3.960 0.003 0.000 0.264 229 G HA3 0.362 4.324 3.960 0.003 0.000 0.264 229 G C 0.193 175.076 174.900 -0.028 0.000 0.788 229 G CA -0.128 44.956 45.100 -0.026 0.000 2.029 229 G HN 0.287 nan 8.290 nan 0.000 0.608 230 V N -1.392 118.510 119.914 -0.020 0.000 3.040 230 V HA 0.867 4.989 4.120 0.003 0.000 0.312 230 V C 1.232 177.311 176.094 -0.024 0.000 1.115 230 V CA -0.144 62.142 62.300 -0.022 0.000 0.998 230 V CB 1.423 33.244 31.823 -0.003 0.000 1.042 230 V HN 0.295 nan 8.190 nan 0.000 0.433 231 G N 1.481 110.255 108.800 -0.044 0.000 2.446 231 G HA2 0.012 3.974 3.960 0.003 0.000 0.217 231 G HA3 0.012 3.974 3.960 0.003 0.000 0.217 231 G C 0.635 175.514 174.900 -0.035 0.000 1.168 231 G CA 1.416 46.477 45.100 -0.066 0.000 0.771 231 G HN 0.934 nan 8.290 nan 0.000 0.551 232 T N 2.602 117.161 114.554 0.008 0.000 3.068 232 T HA 0.428 4.779 4.350 0.003 0.000 0.364 232 T C -2.797 171.985 174.700 0.137 0.000 1.161 232 T CA -0.813 61.326 62.100 0.065 0.000 1.155 232 T CB 2.662 71.554 68.868 0.041 0.000 1.060 232 T HN 0.040 nan 8.240 nan 0.000 0.513 233 P HA 0.335 nan 4.420 nan 0.000 0.271 233 P C -0.895 176.449 177.300 0.074 0.000 1.216 233 P CA -0.293 62.847 63.100 0.067 0.000 0.771 233 P CB 1.027 32.748 31.700 0.036 0.000 0.864 234 V N 4.842 124.781 119.914 0.042 0.000 2.524 234 V HA 0.289 4.411 4.120 0.003 0.000 0.297 234 V C -2.110 173.980 176.094 -0.007 0.000 1.035 234 V CA -2.048 60.257 62.300 0.008 0.000 0.867 234 V CB 1.878 33.662 31.823 -0.065 0.000 1.004 234 V HN 0.549 nan 8.190 nan 0.000 0.426 235 P HA 0.165 nan 4.420 nan 0.000 0.267 235 P C 0.629 177.919 177.300 -0.017 0.000 1.200 235 P CA 1.069 64.166 63.100 -0.005 0.000 0.772 235 P CB 0.946 32.646 31.700 0.000 0.000 0.855 236 G N 1.437 110.230 108.800 -0.012 0.000 2.326 236 G HA2 -0.028 3.934 3.960 0.003 0.000 0.286 236 G HA3 -0.028 3.934 3.960 0.003 0.000 0.286 236 G C 0.359 175.245 174.900 -0.023 0.000 1.096 236 G CA -0.254 44.835 45.100 -0.017 0.000 1.003 236 G HN 0.878 nan 8.290 nan 0.000 0.503 237 G N -1.160 107.634 108.800 -0.010 0.000 2.702 237 G HA2 0.751 4.712 3.960 0.003 0.000 0.254 237 G HA3 0.751 4.712 3.960 0.003 0.000 0.254 237 G C 0.515 175.419 174.900 0.008 0.000 1.380 237 G CA -1.195 43.901 45.100 -0.007 0.000 1.042 237 G HN 0.682 nan 8.290 nan 0.000 0.557 238 L N 0.737 121.970 121.223 0.017 0.000 2.467 238 L HA 0.268 4.609 4.340 0.003 0.000 0.270 238 L C 1.484 178.383 176.870 0.049 0.000 1.205 238 L CA -0.485 54.371 54.840 0.027 0.000 0.828 238 L CB 0.754 42.829 42.059 0.027 0.000 1.101 238 L HN 0.713 nan 8.230 nan 0.000 0.479 239 T N -1.996 112.589 114.554 0.052 0.000 2.824 239 T HA 0.057 4.408 4.350 0.003 0.000 0.277 239 T C 0.797 175.578 174.700 0.135 0.000 0.975 239 T CA -0.291 61.859 62.100 0.083 0.000 0.966 239 T CB 0.658 69.563 68.868 0.062 0.000 1.054 239 T HN 0.487 nan 8.240 nan 0.000 0.533 240 Y N 0.894 121.213 120.300 0.032 0.000 2.242 240 Y HA 0.063 4.615 4.550 0.004 0.000 0.291 240 Y C 2.718 178.681 175.900 0.104 0.000 1.137 240 Y CA 1.113 59.254 58.100 0.069 0.000 1.181 240 Y CB -0.310 38.178 38.460 0.047 0.000 0.989 240 Y HN 0.612 nan 8.280 nan 0.000 0.527 241 R N 0.132 120.611 120.500 -0.035 0.000 2.092 241 R HA -0.133 4.209 4.340 0.003 0.000 0.231 241 R C 2.201 178.467 176.300 -0.056 0.000 1.119 241 R CA 1.701 57.732 56.100 -0.115 0.000 0.970 241 R CB -0.214 30.056 30.300 -0.051 0.000 0.864 241 R HN 0.455 nan 8.270 nan 0.000 0.440 242 E N 0.372 120.559 120.200 -0.020 0.000 2.051 242 E HA -0.194 4.157 4.350 0.003 0.000 0.192 242 E C 2.068 178.651 176.600 -0.028 0.000 0.991 242 E CA 1.260 57.650 56.400 -0.016 0.000 0.799 242 E CB -0.152 29.548 29.700 -0.001 0.000 0.748 242 E HN 0.366 nan 8.360 nan 0.000 0.449 243 A N 1.228 124.028 122.820 -0.033 0.000 1.978 243 A HA -0.229 4.092 4.320 0.003 0.000 0.220 243 A C 1.928 179.434 177.584 -0.130 0.000 1.170 243 A CA 1.383 53.384 52.037 -0.060 0.000 0.636 243 A CB -0.679 18.303 19.000 -0.029 0.000 0.810 243 A HN 0.304 nan 8.150 nan 0.000 0.448 244 H N -1.288 117.631 119.070 -0.252 0.000 2.293 244 H HA -0.114 4.444 4.556 0.002 0.000 0.300 244 H C 2.117 177.358 175.328 -0.145 0.000 1.082 244 H CA 1.921 57.815 56.048 -0.258 0.000 1.308 244 H CB -0.231 29.303 29.762 -0.380 0.000 1.375 244 H HN 0.413 nan 8.280 nan 0.000 0.495 245 L N 1.207 122.434 121.223 0.006 0.000 2.042 245 L HA -0.163 4.178 4.340 0.003 0.000 0.210 245 L C 2.458 179.308 176.870 -0.032 0.000 1.076 245 L CA 1.182 56.016 54.840 -0.011 0.000 0.749 245 L CB -1.012 41.038 42.059 -0.015 0.000 0.893 245 L HN 0.176 nan 8.230 nan 0.000 0.432 246 L N -0.940 120.255 121.223 -0.046 0.000 2.012 246 L HA -0.227 4.114 4.340 0.003 0.000 0.210 246 L C 2.344 179.183 176.870 -0.052 0.000 1.073 246 L CA 2.026 56.837 54.840 -0.048 0.000 0.748 246 L CB -0.648 41.383 42.059 -0.046 0.000 0.891 246 L HN 0.257 nan 8.230 nan 0.000 0.431 247 M N -0.762 118.787 119.600 -0.085 0.000 2.159 247 M HA -0.191 4.290 4.480 0.003 0.000 0.263 247 M C 2.204 178.465 176.300 -0.065 0.000 1.063 247 M CA 1.541 56.785 55.300 -0.094 0.000 1.110 247 M CB -1.236 31.258 32.600 -0.177 0.000 1.374 247 M HN 0.368 nan 8.290 nan 0.000 0.411 248 E N 0.509 120.676 120.200 -0.055 0.000 2.031 248 E HA -0.142 4.210 4.350 0.003 0.000 0.193 248 E C 2.063 178.655 176.600 -0.014 0.000 0.994 248 E CA 1.252 57.638 56.400 -0.023 0.000 0.800 248 E CB -0.148 29.551 29.700 -0.002 0.000 0.752 248 E HN 0.442 nan 8.360 nan 0.000 0.447 249 I N 0.833 121.394 120.570 -0.015 0.000 2.286 249 I HA -0.279 3.892 4.170 0.003 0.000 0.248 249 I C 2.224 178.340 176.117 -0.002 0.000 1.115 249 I CA 0.932 62.227 61.300 -0.009 0.000 1.392 249 I CB -0.229 37.762 38.000 -0.015 0.000 1.065 249 I HN 0.137 nan 8.210 nan 0.000 0.418 250 L N 0.482 121.703 121.223 -0.003 0.000 2.093 250 L HA -0.165 4.177 4.340 0.003 0.000 0.208 250 L C 2.891 179.772 176.870 0.017 0.000 1.085 250 L CA 1.173 56.021 54.840 0.013 0.000 0.755 250 L CB -0.739 41.329 42.059 0.015 0.000 0.904 250 L HN 0.232 nan 8.230 nan 0.000 0.435 251 A N 0.233 123.054 122.820 0.002 0.000 1.902 251 A HA -0.229 4.092 4.320 0.003 0.000 0.217 251 A C 2.132 179.722 177.584 0.011 0.000 1.181 251 A CA 1.695 53.733 52.037 0.001 0.000 0.623 251 A CB -0.459 18.531 19.000 -0.016 0.000 0.818 251 A HN 0.468 nan 8.150 nan 0.000 0.443 252 E N 0.369 120.574 120.200 0.008 0.000 2.160 252 E HA -0.175 4.176 4.350 0.003 0.000 0.195 252 E C 2.236 178.847 176.600 0.017 0.000 0.991 252 E CA 1.333 57.739 56.400 0.011 0.000 0.810 252 E CB -0.253 29.451 29.700 0.007 0.000 0.742 252 E HN 0.821 nan 8.360 nan 0.000 0.466 253 S N -0.084 115.630 115.700 0.023 0.000 2.419 253 S HA -0.093 4.379 4.470 0.003 0.000 0.233 253 S C 1.884 176.505 174.600 0.036 0.000 1.016 253 S CA 0.924 59.142 58.200 0.030 0.000 0.974 253 S CB -0.419 62.804 63.200 0.038 0.000 0.786 253 S HN 0.429 nan 8.310 nan 0.000 0.492 254 G N 1.305 110.129 108.800 0.039 0.000 2.155 254 G HA2 -0.304 3.657 3.960 0.003 0.000 0.257 254 G HA3 -0.304 3.657 3.960 0.003 0.000 0.257 254 G C 0.819 175.758 174.900 0.065 0.000 0.983 254 G CA 0.521 45.649 45.100 0.047 0.000 0.676 254 G HN 0.583 nan 8.290 nan 0.000 0.528 255 R N -0.789 119.753 120.500 0.070 0.000 2.397 255 R HA 0.287 4.629 4.340 0.003 0.000 0.241 255 R C 0.851 177.217 176.300 0.110 0.000 0.914 255 R CA 0.077 56.226 56.100 0.082 0.000 1.071 255 R CB 0.776 31.117 30.300 0.068 0.000 1.116 255 R HN 0.313 nan 8.270 nan 0.000 0.524 256 V N 2.757 122.752 119.914 0.134 0.000 2.529 256 V HA -0.068 4.054 4.120 0.003 0.000 0.292 256 V C 1.098 177.384 176.094 0.320 0.000 1.028 256 V CA 0.539 62.955 62.300 0.193 0.000 1.074 256 V CB 1.250 33.192 31.823 0.198 0.000 0.958 256 V HN 0.397 nan 8.190 nan 0.000 0.481 257 Q N 3.316 123.214 119.800 0.163 0.000 2.245 257 Q HA 0.328 4.670 4.340 0.003 0.000 0.236 257 Q C 0.263 175.847 176.000 -0.693 0.000 0.842 257 Q CA 0.190 55.988 55.803 -0.008 0.000 0.945 257 Q CB 0.987 29.725 28.738 0.000 0.000 1.122 257 Q HN 0.739 nan 8.270 nan 0.000 0.506 258 S N -0.352 114.893 115.700 -0.758 0.000 2.587 258 S HA 0.693 5.165 4.470 0.003 0.000 0.269 258 S C -1.696 172.506 174.600 -0.665 0.000 1.154 258 S CA -0.981 56.597 58.200 -1.037 0.000 0.824 258 S CB 1.655 64.602 63.200 -0.422 0.000 1.118 258 S HN 0.316 nan 8.310 nan 0.000 0.462 259 L N 0.691 121.610 121.223 -0.507 0.000 2.472 259 L HA 0.781 5.122 4.340 0.003 0.000 0.260 259 L C -2.214 174.520 176.870 -0.226 0.000 0.963 259 L CA -0.183 54.472 54.840 -0.308 0.000 0.829 259 L CB 2.148 44.223 42.059 0.026 0.000 1.348 259 L HN 0.824 nan 8.230 nan 0.000 0.408 260 D N 4.979 125.248 120.400 -0.217 0.000 2.256 260 D HA 0.554 5.196 4.640 0.003 0.000 0.246 260 D C -0.874 175.336 176.300 -0.150 0.000 1.042 260 D CA 0.153 54.078 54.000 -0.126 0.000 0.841 260 D CB 2.532 43.283 40.800 -0.082 0.000 1.223 260 D HN 0.499 nan 8.370 nan 0.000 0.470 261 L N 2.275 123.420 121.223 -0.130 0.000 2.401 261 L HA 0.376 4.717 4.340 0.003 0.000 0.263 261 L C -0.047 176.730 176.870 -0.154 0.000 1.004 261 L CA -0.839 53.922 54.840 -0.132 0.000 0.881 261 L CB 1.308 43.317 42.059 -0.082 0.000 1.219 261 L HN 0.170 nan 8.230 nan 0.000 0.441 262 V N -1.117 118.655 119.914 -0.237 0.000 3.181 262 V HA 0.625 4.747 4.120 0.003 0.000 0.314 262 V C 0.411 176.367 176.094 -0.229 0.000 1.173 262 V CA -0.572 61.574 62.300 -0.256 0.000 1.052 262 V CB 1.909 33.488 31.823 -0.407 0.000 1.123 262 V HN 0.734 nan 8.190 nan 0.000 0.454 263 E N -1.162 118.923 120.200 -0.191 0.000 2.971 263 E HA -0.161 4.191 4.350 0.003 0.000 0.278 263 E C 0.010 176.550 176.600 -0.100 0.000 1.009 263 E CA 0.887 57.201 56.400 -0.143 0.000 0.862 263 E CB -1.618 27.995 29.700 -0.144 0.000 1.436 263 E HN 0.701 nan 8.360 nan 0.000 0.434 264 V N 1.723 121.583 119.914 -0.090 0.000 2.572 264 V HA 0.108 4.229 4.120 0.003 0.000 0.291 264 V C 0.771 176.829 176.094 -0.062 0.000 1.039 264 V CA 0.154 62.415 62.300 -0.065 0.000 1.055 264 V CB 1.145 32.936 31.823 -0.054 0.000 0.969 264 V HN 0.182 nan 8.190 nan 0.000 0.482 265 N N 6.523 125.191 118.700 -0.053 0.000 2.746 265 N HA 0.396 5.137 4.740 0.003 0.000 0.250 265 N C -1.965 173.517 175.510 -0.047 0.000 1.146 265 N CA -2.127 50.892 53.050 -0.051 0.000 0.828 265 N CB 1.997 40.455 38.487 -0.047 0.000 1.158 265 N HN 0.161 nan 8.380 nan 0.000 0.519 266 P HA -0.100 nan 4.420 nan 0.000 0.217 266 P C 1.306 178.573 177.300 -0.054 0.000 1.148 266 P CA 1.040 64.104 63.100 -0.059 0.000 0.828 266 P CB 0.363 32.019 31.700 -0.074 0.000 0.783 267 I N -1.636 118.906 120.570 -0.048 0.000 2.264 267 I HA -0.222 3.949 4.170 0.003 0.000 0.248 267 I C 1.975 178.071 176.117 -0.033 0.000 1.111 267 I CA 1.490 62.765 61.300 -0.041 0.000 1.382 267 I CB -0.476 37.503 38.000 -0.035 0.000 1.060 267 I HN -0.055 nan 8.210 nan 0.000 0.418 268 L N -0.688 120.517 121.223 -0.031 0.000 2.554 268 L HA 0.105 4.446 4.340 0.003 0.000 0.225 268 L C 0.671 177.525 176.870 -0.026 0.000 1.104 268 L CA -0.208 54.617 54.840 -0.024 0.000 0.866 268 L CB -0.239 41.809 42.059 -0.019 0.000 1.047 268 L HN 0.129 nan 8.230 nan 0.000 0.468 269 D N 1.050 121.431 120.400 -0.032 0.000 2.361 269 D HA 0.023 4.664 4.640 0.003 0.000 0.239 269 D C -0.033 176.249 176.300 -0.031 0.000 1.200 269 D CA 0.205 54.186 54.000 -0.032 0.000 0.915 269 D CB 0.944 41.721 40.800 -0.037 0.000 1.170 269 D HN -0.112 nan 8.370 nan 0.000 0.444 270 E N 1.282 121.464 120.200 -0.030 0.000 2.149 270 E HA 0.268 4.620 4.350 0.003 0.000 0.255 270 E C -0.623 175.962 176.600 -0.025 0.000 0.888 270 E CA -0.483 55.901 56.400 -0.027 0.000 0.742 270 E CB 0.027 29.712 29.700 -0.025 0.000 1.164 270 E HN 0.454 nan 8.360 nan 0.000 0.422 271 R N 3.804 124.290 120.500 -0.024 0.000 3.525 271 R HA -0.279 4.062 4.340 0.003 0.000 0.276 271 R C -0.047 176.254 176.300 0.002 0.000 1.116 271 R CA 0.718 56.812 56.100 -0.011 0.000 0.745 271 R CB -1.921 28.377 30.300 -0.004 0.000 1.185 271 R HN 0.806 nan 8.270 nan 0.000 0.454 272 N N -0.491 118.202 118.700 -0.012 0.000 2.708 272 N HA -0.245 4.497 4.740 0.003 0.000 0.251 272 N C 1.185 176.696 175.510 0.001 0.000 1.123 272 N CA 1.761 54.814 53.050 0.005 0.000 0.739 272 N CB -0.331 38.197 38.487 0.069 0.000 1.113 272 N HN 0.747 nan 8.380 nan 0.000 0.561 273 R N -2.244 118.242 120.500 -0.024 0.000 2.148 273 R HA -0.011 4.331 4.340 0.003 0.000 0.227 273 R C 1.424 177.682 176.300 -0.070 0.000 1.103 273 R CA 1.764 57.832 56.100 -0.053 0.000 0.983 273 R CB -0.639 29.621 30.300 -0.067 0.000 0.874 273 R HN 0.181 nan 8.270 nan 0.000 0.451 274 T N 0.970 115.495 114.554 -0.049 0.000 2.857 274 T HA 0.032 4.384 4.350 0.003 0.000 0.266 274 T C 2.024 176.706 174.700 -0.029 0.000 1.048 274 T CA 1.300 63.374 62.100 -0.043 0.000 1.139 274 T CB -0.140 68.709 68.868 -0.032 0.000 0.874 274 T HN 0.497 nan 8.240 nan 0.000 0.455 275 A N 1.490 124.299 122.820 -0.018 0.000 1.930 275 A HA -0.077 4.245 4.320 0.003 0.000 0.217 275 A C 2.163 179.749 177.584 0.004 0.000 1.175 275 A CA 1.382 53.418 52.037 -0.003 0.000 0.627 275 A CB -0.434 18.576 19.000 0.017 0.000 0.815 275 A HN 0.527 nan 8.150 nan 0.000 0.443 276 E N -0.720 119.477 120.200 -0.005 0.000 2.106 276 E HA -0.127 4.225 4.350 0.003 0.000 0.192 276 E C 2.040 178.634 176.600 -0.010 0.000 0.984 276 E CA 1.246 57.641 56.400 -0.009 0.000 0.806 276 E CB -0.219 29.464 29.700 -0.029 0.000 0.750 276 E HN 0.651 nan 8.360 nan 0.000 0.458 277 M N 0.016 119.582 119.600 -0.057 0.000 2.132 277 M HA -0.162 4.319 4.480 0.003 0.000 0.263 277 M C 2.043 178.445 176.300 0.171 0.000 1.065 277 M CA 1.079 56.362 55.300 -0.027 0.000 1.122 277 M CB -0.084 32.420 32.600 -0.160 0.000 1.365 277 M HN 0.107 nan 8.290 nan 0.000 0.411 278 L N -0.608 120.657 121.223 0.070 0.000 2.093 278 L HA -0.135 4.207 4.340 0.003 0.000 0.208 278 L C 2.290 179.177 176.870 0.029 0.000 1.085 278 L CA 1.180 56.044 54.840 0.041 0.000 0.755 278 L CB -0.610 41.446 42.059 -0.006 0.000 0.904 278 L HN 0.067 nan 8.230 nan 0.000 0.435 279 V N -0.515 119.419 119.914 0.033 0.000 2.343 279 V HA -0.216 3.905 4.120 0.003 0.000 0.247 279 V C 2.522 178.643 176.094 0.046 0.000 1.051 279 V CA 1.888 64.202 62.300 0.023 0.000 1.036 279 V CB -1.300 30.536 31.823 0.021 0.000 0.654 279 V HN 0.577 nan 8.190 nan 0.000 0.451 280 G N -0.322 108.553 108.800 0.124 0.000 2.418 280 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 280 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 280 G C 1.579 176.504 174.900 0.042 0.000 1.158 280 G CA 0.896 46.125 45.100 0.216 0.000 0.771 280 G HN 0.467 nan 8.290 nan 0.000 0.545 281 L N 0.588 121.793 121.223 -0.031 0.000 2.083 281 L HA -0.055 4.287 4.340 0.003 0.000 0.209 281 L C 3.389 180.143 176.870 -0.194 0.000 1.083 281 L CA 0.948 55.623 54.840 -0.276 0.000 0.752 281 L CB -0.381 41.591 42.059 -0.144 0.000 0.899 281 L HN 0.317 nan 8.230 nan 0.000 0.433 282 A N 0.129 122.890 122.820 -0.098 0.000 1.930 282 A HA -0.134 4.187 4.320 0.003 0.000 0.217 282 A C 2.249 179.770 177.584 -0.106 0.000 1.175 282 A CA 1.227 53.208 52.037 -0.092 0.000 0.627 282 A CB -0.572 18.390 19.000 -0.063 0.000 0.815 282 A HN 0.346 nan 8.150 nan 0.000 0.443 283 L N -0.553 120.629 121.223 -0.068 0.000 2.046 283 L HA -0.161 4.180 4.340 0.003 0.000 0.208 283 L C 2.851 179.693 176.870 -0.046 0.000 1.077 283 L CA 1.493 56.311 54.840 -0.036 0.000 0.747 283 L CB -0.524 41.548 42.059 0.022 0.000 0.896 283 L HN 0.319 nan 8.230 nan 0.000 0.432 284 S N 0.130 115.776 115.700 -0.090 0.000 2.368 284 S HA -0.180 4.292 4.470 0.003 0.000 0.225 284 S C 1.855 176.400 174.600 -0.093 0.000 1.030 284 S CA 1.195 59.340 58.200 -0.092 0.000 0.999 284 S CB -0.344 62.721 63.200 -0.224 0.000 0.844 284 S HN 0.243 nan 8.310 nan 0.000 0.459 285 L N 0.827 121.975 121.223 -0.124 0.000 2.191 285 L HA 0.068 4.409 4.340 0.003 0.000 0.212 285 L C 1.296 178.092 176.870 -0.123 0.000 1.103 285 L CA 1.452 56.230 54.840 -0.103 0.000 0.769 285 L CB -0.317 41.687 42.059 -0.092 0.000 0.908 285 L HN 0.195 nan 8.230 nan 0.000 0.438 286 L N -0.145 120.991 121.223 -0.145 0.000 2.653 286 L HA 0.389 4.730 4.340 0.003 0.000 0.231 286 L C 1.409 178.294 176.870 0.025 0.000 1.153 286 L CA 0.763 55.511 54.840 -0.153 0.000 0.933 286 L CB -0.345 41.538 42.059 -0.293 0.000 1.175 286 L HN 0.385 nan 8.230 nan 0.000 0.473 287 G N -0.798 108.003 108.800 0.001 0.000 2.144 287 G HA2 -0.291 3.671 3.960 0.003 0.000 0.218 287 G HA3 -0.291 3.671 3.960 0.003 0.000 0.218 287 G C 0.538 175.457 174.900 0.030 0.000 0.988 287 G CA 0.029 45.142 45.100 0.022 0.000 0.659 287 G HN 0.308 nan 8.290 nan 0.000 0.522 288 K N 0.901 121.323 120.400 0.036 0.000 2.322 288 K HA 0.495 4.816 4.320 0.003 0.000 0.283 288 K C 0.585 177.217 176.600 0.053 0.000 1.042 288 K CA -0.278 56.037 56.287 0.046 0.000 0.958 288 K CB 0.276 32.810 32.500 0.056 0.000 0.984 288 K HN 0.351 nan 8.250 nan 0.000 0.473 289 R N 3.988 124.521 120.500 0.054 0.000 2.854 289 R HA 0.295 4.637 4.340 0.003 0.000 0.271 289 R C 1.174 177.512 176.300 0.062 0.000 0.994 289 R CA -0.794 55.346 56.100 0.066 0.000 0.945 289 R CB 0.909 31.254 30.300 0.076 0.000 1.194 289 R HN 0.631 nan 8.270 nan 0.000 0.476 290 I N 0.473 121.078 120.570 0.058 0.000 2.226 290 I HA -0.188 3.984 4.170 0.003 0.000 0.245 290 I C 0.797 176.902 176.117 -0.020 0.000 1.100 290 I CA 1.664 62.967 61.300 0.005 0.000 1.374 290 I CB -0.014 37.981 38.000 -0.008 0.000 1.057 290 I HN 0.310 nan 8.210 nan 0.000 0.413 291 F N 0.000 119.947 119.950 -0.004 0.000 2.286 291 F HA 0.000 4.529 4.527 0.003 0.000 0.279 291 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 291 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 291 F HN 0.000 nan 8.300 nan 0.000 0.574