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 3csd_1_B DATA FIRST_RESID -3 DATA SEQUENCE RGSHMATQDS EVALVTGATS GIGLEIARRL GKEGLRVFVC ARGEEGLRTT DATA SEQUENCE LKELREAGVE ADGRTCDVRS VPEIEALVAA VVERYGPVDV LVNNAGRLGG DATA SEQUENCE GATAELADEL WLDVVETNLT GVFRVTKQVL KAGGMLERGT GRIVNIASTG DATA SEQUENCE GKQGVVHAAP YSASKHGVVG FTKALGLELA RTGITVNAVC PGFVETPMAA DATA SEQUENCE SVREHXXXXX XXXTEEAFDR ITARVPIGRY VQPSEVAEMV AYLIGPGAAA DATA SEQUENCE VTAQALNVCG GLGNY 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.177 176.300 -0.205 0.000 0.893 -3 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 -3 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 -2 G N -0.318 108.368 108.800 -0.189 0.000 3.104 -2 G HA2 -0.049 3.911 3.960 0.000 0.000 0.237 -2 G HA3 -0.049 3.911 3.960 0.000 0.000 0.237 -2 G C 0.885 175.720 174.900 -0.109 0.000 1.035 -2 G CA 0.564 45.597 45.100 -0.112 0.000 0.844 -2 G HN 0.143 nan 8.290 nan 0.000 0.531 -1 S N 0.414 116.008 115.700 -0.178 0.000 2.406 -1 S HA -0.074 4.396 4.470 0.000 0.000 0.228 -1 S C 1.888 176.510 174.600 0.037 0.000 1.020 -1 S CA 1.143 59.288 58.200 -0.090 0.000 0.965 -1 S CB -0.381 62.758 63.200 -0.101 0.000 0.798 -1 S HN 0.666 nan 8.310 nan 0.000 0.488 0 H N -0.710 118.356 119.070 -0.007 0.000 2.547 0 H HA 0.233 4.789 4.556 0.000 0.000 0.272 0 H C 1.712 177.037 175.328 -0.006 0.000 0.989 0 H CA 0.806 56.851 56.048 -0.004 0.000 1.214 0 H CB 0.078 29.838 29.762 -0.004 0.000 1.389 0 H HN 0.371 nan 8.280 nan 0.000 0.577 1 M N 0.096 119.740 119.600 0.073 0.000 2.304 1 M HA 0.253 4.733 4.480 0.000 0.000 0.281 1 M C 0.599 176.906 176.300 0.012 0.000 1.014 1 M CA -0.263 55.058 55.300 0.036 0.000 1.054 1 M CB 0.998 33.609 32.600 0.018 0.000 1.551 1 M HN 0.113 nan 8.290 nan 0.000 0.548 2 A N 1.420 124.240 122.820 -0.001 0.000 2.498 2 A HA 0.397 4.717 4.320 0.000 0.000 0.239 2 A C 0.551 178.135 177.584 -0.000 0.000 1.068 2 A CA 0.471 52.496 52.037 -0.021 0.000 0.766 2 A CB -0.085 18.886 19.000 -0.050 0.000 1.003 2 A HN 0.472 nan 8.150 nan 0.000 0.497 3 T N -0.793 113.757 114.554 -0.007 0.000 2.696 3 T HA 0.408 4.758 4.350 0.000 0.000 0.291 3 T C 0.504 175.210 174.700 0.010 0.000 1.095 3 T CA -0.451 61.655 62.100 0.010 0.000 1.026 3 T CB 0.862 69.736 68.868 0.010 0.000 1.390 3 T HN 0.499 nan 8.240 nan 0.000 0.513 4 Q N -0.150 119.666 119.800 0.026 0.000 2.488 4 Q HA 0.012 4.352 4.340 0.000 0.000 0.211 4 Q C 0.453 176.464 176.000 0.018 0.000 0.967 4 Q CA 0.833 56.657 55.803 0.035 0.000 0.926 4 Q CB -0.043 28.722 28.738 0.044 0.000 0.992 4 Q HN 0.525 nan 8.270 nan 0.000 0.506 5 D N -0.371 120.032 120.400 0.006 0.000 2.349 5 D HA 0.069 4.709 4.640 0.000 0.000 0.214 5 D C -0.028 176.264 176.300 -0.015 0.000 1.063 5 D CA 0.200 54.199 54.000 -0.002 0.000 0.847 5 D CB 0.412 41.211 40.800 -0.002 0.000 0.933 5 D HN -0.057 nan 8.370 nan 0.000 0.513 6 S N 0.828 116.513 115.700 -0.026 0.000 2.585 6 S HA 0.073 4.543 4.470 0.000 0.000 0.273 6 S C 0.544 175.109 174.600 -0.057 0.000 1.339 6 S CA -0.356 57.816 58.200 -0.047 0.000 1.028 6 S CB 1.298 64.456 63.200 -0.071 0.000 0.906 6 S HN 0.087 nan 8.310 nan 0.000 0.528 7 E N 0.837 121.002 120.200 -0.058 0.000 2.392 7 E HA 0.153 4.503 4.350 0.000 0.000 0.264 7 E C -0.864 175.683 176.600 -0.088 0.000 1.024 7 E CA -0.133 56.233 56.400 -0.057 0.000 0.903 7 E CB 0.583 30.255 29.700 -0.046 0.000 0.963 7 E HN 0.236 nan 8.360 nan 0.000 0.432 8 V N 2.477 122.352 119.914 -0.065 0.000 2.370 8 V HA 0.438 4.558 4.120 0.000 0.000 0.279 8 V C 0.055 176.136 176.094 -0.022 0.000 1.029 8 V CA -0.596 61.664 62.300 -0.066 0.000 0.870 8 V CB 1.199 33.023 31.823 0.002 0.000 0.984 8 V HN 0.718 nan 8.190 nan 0.000 0.451 9 A N 5.240 128.052 122.820 -0.013 0.000 2.312 9 A HA 0.866 5.186 4.320 0.000 0.000 0.326 9 A C -0.981 176.656 177.584 0.088 0.000 1.172 9 A CA -0.528 51.521 52.037 0.021 0.000 0.821 9 A CB 1.226 20.229 19.000 0.003 0.000 1.166 9 A HN 0.796 nan 8.150 nan 0.000 0.493 10 L N 3.246 124.518 121.223 0.081 0.000 2.325 10 L HA 0.671 5.011 4.340 0.000 0.000 0.281 10 L C -1.096 175.825 176.870 0.085 0.000 1.004 10 L CA -0.261 54.651 54.840 0.121 0.000 0.823 10 L CB 1.674 43.782 42.059 0.081 0.000 1.236 10 L HN 0.379 nan 8.230 nan 0.000 0.415 11 V N 3.666 123.637 119.914 0.095 0.000 2.409 11 V HA 0.537 4.657 4.120 0.000 0.000 0.291 11 V C 0.318 176.448 176.094 0.060 0.000 1.020 11 V CA -0.395 61.940 62.300 0.059 0.000 0.848 11 V CB 1.626 33.473 31.823 0.039 0.000 0.990 11 V HN 0.872 nan 8.190 nan 0.000 0.430 12 T N 0.658 115.239 114.554 0.044 0.000 2.913 12 T HA 0.571 4.921 4.350 0.000 0.000 0.287 12 T C 1.005 175.721 174.700 0.025 0.000 1.008 12 T CA 0.310 62.433 62.100 0.038 0.000 1.067 12 T CB 1.416 70.299 68.868 0.025 0.000 0.996 12 T HN 1.969 nan 8.240 nan 0.000 0.513 13 G N 0.987 109.800 108.800 0.021 0.000 2.273 13 G HA2 -0.027 3.933 3.960 0.000 0.000 0.280 13 G HA3 -0.027 3.933 3.960 0.000 0.000 0.280 13 G C 0.537 175.442 174.900 0.009 0.000 1.047 13 G CA -0.039 45.070 45.100 0.014 0.000 0.869 13 G HN 1.597 nan 8.290 nan 0.000 0.502 14 A N -0.037 122.787 122.820 0.007 0.000 2.579 14 A HA 0.602 4.922 4.320 0.000 0.000 0.273 14 A C 1.752 179.329 177.584 -0.012 0.000 1.363 14 A CA 1.412 53.448 52.037 -0.001 0.000 0.953 14 A CB -0.227 18.773 19.000 0.001 0.000 1.034 14 A HN 1.385 nan 8.150 nan 0.000 0.536 15 T N -3.988 110.559 114.554 -0.012 0.000 3.132 15 T HA 0.469 4.819 4.350 0.000 0.000 0.274 15 T C 0.154 174.842 174.700 -0.020 0.000 1.011 15 T CA 0.325 62.414 62.100 -0.018 0.000 0.899 15 T CB -0.134 68.724 68.868 -0.017 0.000 1.089 15 T HN 0.562 nan 8.240 nan 0.000 0.543 16 S N -1.132 114.556 115.700 -0.020 0.000 2.586 16 S HA 0.536 5.006 4.470 0.000 0.000 0.277 16 S C 0.786 175.368 174.600 -0.029 0.000 1.131 16 S CA 0.358 58.543 58.200 -0.025 0.000 0.848 16 S CB 0.849 64.037 63.200 -0.020 0.000 1.091 16 S HN 1.233 nan 8.310 nan 0.000 0.453 17 G N 3.509 112.284 108.800 -0.042 0.000 2.702 17 G HA2 -0.334 3.626 3.960 0.000 0.000 0.342 17 G HA3 -0.334 3.626 3.960 0.000 0.000 0.342 17 G C 1.013 175.888 174.900 -0.041 0.000 1.258 17 G CA 1.075 46.143 45.100 -0.053 0.000 0.990 17 G HN 1.126 nan 8.290 nan 0.000 0.548 18 I N 1.724 122.275 120.570 -0.031 0.000 2.252 18 I HA 0.018 4.188 4.170 0.000 0.000 0.245 18 I C 3.107 179.217 176.117 -0.012 0.000 1.102 18 I CA 1.644 62.932 61.300 -0.020 0.000 1.385 18 I CB -0.638 37.358 38.000 -0.007 0.000 1.064 18 I HN 0.547 nan 8.210 nan 0.000 0.414 19 G N 0.854 109.650 108.800 -0.007 0.000 2.422 19 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 19 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 19 G C 1.632 176.527 174.900 -0.009 0.000 1.146 19 G CA 0.559 45.657 45.100 -0.003 0.000 0.769 19 G HN 0.258 nan 8.290 nan 0.000 0.547 20 L N 0.471 121.684 121.223 -0.016 0.000 2.072 20 L HA 0.165 4.505 4.340 0.000 0.000 0.205 20 L C 2.489 179.345 176.870 -0.022 0.000 1.079 20 L CA 2.080 56.907 54.840 -0.021 0.000 0.752 20 L CB -0.569 41.475 42.059 -0.026 0.000 0.906 20 L HN 0.161 nan 8.230 nan 0.000 0.436 21 E N 0.037 120.222 120.200 -0.024 0.000 2.118 21 E HA -0.205 4.145 4.350 0.000 0.000 0.195 21 E C 2.125 178.715 176.600 -0.017 0.000 0.992 21 E CA 1.791 58.177 56.400 -0.023 0.000 0.804 21 E CB -0.356 29.327 29.700 -0.027 0.000 0.741 21 E HN 0.632 nan 8.360 nan 0.000 0.458 22 I N -0.211 120.352 120.570 -0.011 0.000 2.252 22 I HA -0.253 3.917 4.170 0.000 0.000 0.245 22 I C 2.263 178.374 176.117 -0.009 0.000 1.102 22 I CA 0.996 62.293 61.300 -0.006 0.000 1.385 22 I CB -0.322 37.679 38.000 0.000 0.000 1.064 22 I HN 0.126 nan 8.210 nan 0.000 0.414 23 A N 0.686 123.500 122.820 -0.010 0.000 1.902 23 A HA -0.243 4.077 4.320 0.000 0.000 0.217 23 A C 2.436 180.007 177.584 -0.022 0.000 1.181 23 A CA 1.648 53.678 52.037 -0.012 0.000 0.623 23 A CB -0.642 18.352 19.000 -0.011 0.000 0.818 23 A HN 0.325 nan 8.150 nan 0.000 0.443 24 R N -0.719 119.766 120.500 -0.025 0.000 2.080 24 R HA -0.226 4.114 4.340 0.000 0.000 0.236 24 R C 2.417 178.699 176.300 -0.031 0.000 1.137 24 R CA 2.031 58.113 56.100 -0.030 0.000 0.943 24 R CB -0.260 30.022 30.300 -0.029 0.000 0.846 24 R HN 0.397 nan 8.270 nan 0.000 0.431 25 R N 0.474 120.960 120.500 -0.023 0.000 2.091 25 R HA -0.112 4.228 4.340 0.000 0.000 0.238 25 R C 2.030 178.316 176.300 -0.023 0.000 1.136 25 R CA 1.444 57.532 56.100 -0.020 0.000 0.959 25 R CB -0.733 29.561 30.300 -0.010 0.000 0.856 25 R HN 0.234 nan 8.270 nan 0.000 0.437 26 L N -0.306 120.903 121.223 -0.023 0.000 2.141 26 L HA 0.128 4.468 4.340 0.000 0.000 0.209 26 L C 2.258 179.102 176.870 -0.043 0.000 1.094 26 L CA 2.130 56.953 54.840 -0.029 0.000 0.763 26 L CB -1.323 40.722 42.059 -0.024 0.000 0.908 26 L HN 0.434 nan 8.230 nan 0.000 0.437 27 G N -0.871 107.901 108.800 -0.047 0.000 2.402 27 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 27 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 27 G C 1.666 176.525 174.900 -0.069 0.000 1.162 27 G CA 0.252 45.315 45.100 -0.062 0.000 0.777 27 G HN 0.255 nan 8.290 nan 0.000 0.539 28 K N 0.761 121.126 120.400 -0.059 0.000 2.147 28 K HA -0.051 4.269 4.320 0.000 0.000 0.205 28 K C 1.951 178.521 176.600 -0.049 0.000 1.049 28 K CA 0.782 57.033 56.287 -0.059 0.000 0.936 28 K CB -0.094 32.378 32.500 -0.046 0.000 0.722 28 K HN 0.314 nan 8.250 nan 0.000 0.446 29 E N -0.129 120.047 120.200 -0.040 0.000 2.511 29 E HA -0.020 4.330 4.350 0.000 0.000 0.196 29 E C 1.044 177.620 176.600 -0.041 0.000 1.066 29 E CA 0.619 56.999 56.400 -0.033 0.000 0.871 29 E CB 0.016 29.699 29.700 -0.027 0.000 0.863 29 E HN 0.509 nan 8.360 nan 0.000 0.520 30 G N 0.911 109.678 108.800 -0.054 0.000 2.141 30 G HA2 -0.262 3.698 3.960 0.000 0.000 0.231 30 G HA3 -0.262 3.698 3.960 0.000 0.000 0.231 30 G C 0.018 174.875 174.900 -0.072 0.000 0.984 30 G CA -0.030 45.035 45.100 -0.058 0.000 0.660 30 G HN 0.164 nan 8.290 nan 0.000 0.525 31 L N 0.645 121.821 121.223 -0.079 0.000 2.395 31 L HA 0.553 4.893 4.340 0.000 0.000 0.269 31 L C 1.298 178.072 176.870 -0.160 0.000 1.133 31 L CA -0.445 54.333 54.840 -0.104 0.000 0.812 31 L CB 0.681 42.691 42.059 -0.080 0.000 1.125 31 L HN 0.176 nan 8.230 nan 0.000 0.452 32 R N 1.765 122.107 120.500 -0.264 0.000 2.248 32 R HA 0.373 4.713 4.340 0.000 0.000 0.328 32 R C -1.152 174.923 176.300 -0.375 0.000 1.067 32 R CA -0.447 55.344 56.100 -0.515 0.000 0.924 32 R CB 0.491 30.179 30.300 -1.021 0.000 1.013 32 R HN 0.291 nan 8.270 nan 0.000 0.454 33 V N 5.131 124.935 119.914 -0.182 0.000 2.347 33 V HA 0.252 4.372 4.120 0.000 0.000 0.280 33 V C -0.538 175.682 176.094 0.209 0.000 1.021 33 V CA -0.649 61.661 62.300 0.018 0.000 0.847 33 V CB 0.793 32.614 31.823 -0.004 0.000 0.990 33 V HN 0.534 nan 8.190 nan 0.000 0.444 34 F N 6.191 126.234 119.950 0.155 0.000 2.404 34 F HA 0.687 5.214 4.527 0.000 0.000 0.354 34 F C 0.171 176.017 175.800 0.078 0.000 1.122 34 F CA -0.446 57.659 58.000 0.175 0.000 1.080 34 F CB 1.533 40.653 39.000 0.200 0.000 1.131 34 F HN 0.435 nan 8.300 nan 0.000 0.471 35 V N 3.575 123.449 119.914 -0.067 0.000 2.994 35 V HA 0.844 4.964 4.120 0.000 0.000 0.318 35 V C -0.517 175.587 176.094 0.017 0.000 1.085 35 V CA -0.973 61.331 62.300 0.007 0.000 0.998 35 V CB 1.128 32.924 31.823 -0.045 0.000 1.063 35 V HN 1.065 nan 8.190 nan 0.000 0.447 36 C N 1.306 120.635 119.300 0.049 0.000 3.171 36 C HA 1.083 5.543 4.460 0.000 0.000 0.308 36 C C -0.122 174.880 174.990 0.021 0.000 1.334 36 C CA 0.205 59.250 59.018 0.046 0.000 1.473 36 C CB 0.883 28.682 27.740 0.098 0.000 1.866 36 C HN 2.451 nan 8.230 nan 0.000 0.465 37 A N 1.584 124.412 122.820 0.015 0.000 2.564 37 A HA 0.762 5.082 4.320 0.000 0.000 0.291 37 A C 0.253 177.843 177.584 0.010 0.000 1.102 37 A CA -0.675 51.367 52.037 0.009 0.000 0.660 37 A CB 0.643 19.643 19.000 -0.000 0.000 1.283 37 A HN 0.932 nan 8.150 nan 0.000 0.430 38 R N 0.012 120.517 120.500 0.008 0.000 2.062 38 R HA 0.085 4.425 4.340 0.000 0.000 0.226 38 R C 1.233 177.535 176.300 0.004 0.000 1.125 38 R CA 1.103 57.208 56.100 0.007 0.000 0.966 38 R CB -0.115 30.190 30.300 0.007 0.000 0.861 38 R HN 0.798 nan 8.270 nan 0.000 0.433 39 G N 0.377 109.177 108.800 0.000 0.000 2.370 39 G HA2 -0.011 3.949 3.960 0.000 0.000 0.272 39 G HA3 -0.011 3.949 3.960 0.000 0.000 0.272 39 G C 0.085 174.981 174.900 -0.007 0.000 1.208 39 G CA -0.390 44.708 45.100 -0.002 0.000 0.856 39 G HN 0.221 nan 8.290 nan 0.000 0.500 40 E N 1.103 121.299 120.200 -0.007 0.000 2.110 40 E HA -0.148 4.202 4.350 0.000 0.000 0.193 40 E C 1.870 178.461 176.600 -0.014 0.000 0.988 40 E CA 0.991 57.385 56.400 -0.011 0.000 0.804 40 E CB 0.249 29.944 29.700 -0.008 0.000 0.745 40 E HN 0.536 nan 8.360 nan 0.000 0.458 41 E N -0.429 119.764 120.200 -0.012 0.000 2.072 41 E HA -0.105 4.245 4.350 0.000 0.000 0.191 41 E C 2.044 178.634 176.600 -0.016 0.000 0.985 41 E CA 1.020 57.412 56.400 -0.013 0.000 0.801 41 E CB -0.711 28.982 29.700 -0.010 0.000 0.750 41 E HN 0.378 nan 8.360 nan 0.000 0.452 42 G N 1.787 110.578 108.800 -0.015 0.000 2.446 42 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 42 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 42 G C 1.632 176.518 174.900 -0.024 0.000 1.168 42 G CA 1.044 46.134 45.100 -0.018 0.000 0.771 42 G HN 0.254 nan 8.290 nan 0.000 0.551 43 L N 0.668 121.875 121.223 -0.026 0.000 1.990 43 L HA -0.087 4.253 4.340 0.000 0.000 0.213 43 L C 2.899 179.743 176.870 -0.044 0.000 1.072 43 L CA 2.170 56.987 54.840 -0.038 0.000 0.755 43 L CB -0.674 41.362 42.059 -0.039 0.000 0.889 43 L HN 0.146 nan 8.230 nan 0.000 0.432 44 R N -0.936 119.543 120.500 -0.036 0.000 2.096 44 R HA -0.125 4.215 4.340 0.000 0.000 0.235 44 R C 2.291 178.572 176.300 -0.031 0.000 1.127 44 R CA 1.770 57.849 56.100 -0.034 0.000 0.968 44 R CB -0.830 29.454 30.300 -0.027 0.000 0.861 44 R HN 0.743 nan 8.270 nan 0.000 0.440 45 T N -2.981 111.557 114.554 -0.027 0.000 2.896 45 T HA -0.037 4.313 4.350 0.000 0.000 0.263 45 T C 1.940 176.624 174.700 -0.028 0.000 1.050 45 T CA 1.464 63.550 62.100 -0.025 0.000 1.140 45 T CB -0.342 68.513 68.868 -0.021 0.000 0.877 45 T HN 0.046 nan 8.240 nan 0.000 0.457 46 T N 2.423 116.958 114.554 -0.032 0.000 2.720 46 T HA 0.075 4.425 4.350 0.000 0.000 0.268 46 T C 1.825 176.501 174.700 -0.041 0.000 1.037 46 T CA 1.373 63.452 62.100 -0.035 0.000 1.144 46 T CB -0.525 68.321 68.868 -0.037 0.000 0.864 46 T HN 0.312 nan 8.240 nan 0.000 0.444 47 L N 0.449 121.643 121.223 -0.048 0.000 2.141 47 L HA -0.068 4.272 4.340 0.000 0.000 0.209 47 L C 2.586 179.434 176.870 -0.036 0.000 1.094 47 L CA 0.995 55.803 54.840 -0.053 0.000 0.763 47 L CB -0.367 41.651 42.059 -0.068 0.000 0.908 47 L HN 0.160 nan 8.230 nan 0.000 0.437 48 K N 0.692 121.074 120.400 -0.030 0.000 2.031 48 K HA -0.137 4.183 4.320 0.000 0.000 0.205 48 K C 1.865 178.453 176.600 -0.019 0.000 1.049 48 K CA 1.372 57.646 56.287 -0.021 0.000 0.939 48 K CB -0.146 32.343 32.500 -0.019 0.000 0.717 48 K HN 0.158 nan 8.250 nan 0.000 0.438 49 E N 0.241 120.428 120.200 -0.022 0.000 2.097 49 E HA -0.207 4.143 4.350 0.000 0.000 0.196 49 E C 1.977 178.563 176.600 -0.024 0.000 1.000 49 E CA 1.572 57.959 56.400 -0.022 0.000 0.804 49 E CB -0.156 29.529 29.700 -0.025 0.000 0.740 49 E HN 0.293 nan 8.360 nan 0.000 0.454 50 L N 0.046 121.252 121.223 -0.027 0.000 2.072 50 L HA -0.131 4.209 4.340 0.000 0.000 0.205 50 L C 2.758 179.612 176.870 -0.026 0.000 1.079 50 L CA 0.861 55.683 54.840 -0.030 0.000 0.752 50 L CB -0.334 41.706 42.059 -0.032 0.000 0.906 50 L HN 0.046 nan 8.230 nan 0.000 0.436 51 R N 0.663 121.153 120.500 -0.017 0.000 2.081 51 R HA -0.193 4.147 4.340 0.000 0.000 0.235 51 R C 2.024 178.324 176.300 -0.000 0.000 1.131 51 R CA 1.594 57.691 56.100 -0.004 0.000 0.960 51 R CB -0.071 30.231 30.300 0.003 0.000 0.856 51 R HN 0.379 nan 8.270 nan 0.000 0.436 52 E N -0.567 119.630 120.200 -0.004 0.000 2.265 52 E HA -0.139 4.211 4.350 0.000 0.000 0.196 52 E C 1.285 177.881 176.600 -0.008 0.000 0.996 52 E CA 0.940 57.340 56.400 -0.000 0.000 0.832 52 E CB 0.092 29.790 29.700 -0.004 0.000 0.756 52 E HN 0.445 nan 8.360 nan 0.000 0.491 53 A N 0.163 122.968 122.820 -0.026 0.000 2.275 53 A HA 0.337 4.657 4.320 0.000 0.000 0.212 53 A C 1.379 178.915 177.584 -0.080 0.000 1.201 53 A CA 0.514 52.525 52.037 -0.042 0.000 0.843 53 A CB -0.022 18.952 19.000 -0.042 0.000 0.873 53 A HN 0.237 nan 8.150 nan 0.000 0.492 54 G N -0.607 108.144 108.800 -0.083 0.000 2.289 54 G HA2 -0.127 3.833 3.960 0.000 0.000 0.280 54 G HA3 -0.127 3.833 3.960 0.000 0.000 0.280 54 G C -0.162 174.633 174.900 -0.174 0.000 1.089 54 G CA 0.207 45.197 45.100 -0.182 0.000 0.939 54 G HN 0.833 nan 8.290 nan 0.000 0.499 55 V N -0.068 119.793 119.914 -0.089 0.000 2.459 55 V HA 0.530 4.650 4.120 0.000 0.000 0.295 55 V C 0.482 176.554 176.094 -0.037 0.000 1.029 55 V CA -0.925 61.331 62.300 -0.073 0.000 0.874 55 V CB 1.883 33.673 31.823 -0.056 0.000 0.985 55 V HN 0.473 nan 8.190 nan 0.000 0.438 56 E N 3.909 124.087 120.200 -0.036 0.000 2.159 56 E HA 0.508 4.858 4.350 0.000 0.000 0.272 56 E C -0.204 176.412 176.600 0.026 0.000 1.138 56 E CA 0.243 56.649 56.400 0.009 0.000 0.915 56 E CB 0.422 30.111 29.700 -0.019 0.000 1.028 56 E HN 0.871 nan 8.360 nan 0.000 0.423 57 A N 4.188 127.064 122.820 0.095 0.000 2.515 57 A HA 0.734 5.054 4.320 0.000 0.000 0.296 57 A C -1.094 176.539 177.584 0.082 0.000 1.094 57 A CA -0.749 51.344 52.037 0.093 0.000 0.718 57 A CB 1.785 20.785 19.000 -0.001 0.000 1.307 57 A HN 0.601 nan 8.150 nan 0.000 0.408 58 D N -1.398 118.968 120.400 -0.057 0.000 2.643 58 D HA 0.750 5.390 4.640 0.000 0.000 0.283 58 D C -0.212 175.579 176.300 -0.848 0.000 1.242 58 D CA 0.803 54.597 54.000 -0.344 0.000 0.863 58 D CB 2.062 42.672 40.800 -0.316 0.000 1.382 58 D HN 1.283 nan 8.370 nan 0.000 0.444 59 G N -0.086 108.131 108.800 -0.971 0.000 2.430 59 G HA2 0.625 4.585 3.960 0.000 0.000 0.300 59 G HA3 0.625 4.585 3.960 0.000 0.000 0.300 59 G C -1.633 173.034 174.900 -0.388 0.000 1.330 59 G CA -0.670 43.880 45.100 -0.916 0.000 0.813 59 G HN 0.471 nan 8.290 nan 0.000 0.487 60 R N -0.819 119.607 120.500 -0.124 0.000 2.664 60 R HA 0.549 4.889 4.340 0.000 0.000 0.266 60 R C -0.288 176.031 176.300 0.031 0.000 1.046 60 R CA -0.320 55.798 56.100 0.031 0.000 0.885 60 R CB 1.792 32.215 30.300 0.206 0.000 1.254 60 R HN 0.966 nan 8.270 nan 0.000 0.465 61 T N -1.277 113.292 114.554 0.024 0.000 2.913 61 T HA 0.457 4.807 4.350 0.000 0.000 0.297 61 T C 0.041 174.762 174.700 0.036 0.000 1.029 61 T CA -0.433 61.680 62.100 0.021 0.000 1.104 61 T CB 1.024 69.899 68.868 0.011 0.000 0.964 61 T HN 0.555 nan 8.240 nan 0.000 0.532 62 C N 2.613 121.931 119.300 0.030 0.000 3.113 62 C HA 0.449 4.909 4.460 0.000 0.000 0.376 62 C C -1.522 173.478 174.990 0.018 0.000 1.077 62 C CA -0.783 58.253 59.018 0.029 0.000 1.253 62 C CB 1.245 29.010 27.740 0.042 0.000 1.637 62 C HN 1.061 nan 8.230 nan 0.000 0.535 63 D N 2.812 123.219 120.400 0.012 0.000 2.317 63 D HA 0.238 4.878 4.640 0.000 0.000 0.234 63 D C 1.359 177.661 176.300 0.003 0.000 1.112 63 D CA 0.013 54.018 54.000 0.008 0.000 0.840 63 D CB 1.922 42.726 40.800 0.007 0.000 1.078 63 D HN 0.683 nan 8.370 nan 0.000 0.486 64 V N 2.847 122.761 119.914 -0.000 0.000 3.026 64 V HA -0.116 4.004 4.120 0.000 0.000 0.265 64 V C 1.671 177.759 176.094 -0.011 0.000 1.121 64 V CA 1.051 63.345 62.300 -0.010 0.000 1.142 64 V CB -0.631 31.184 31.823 -0.014 0.000 0.730 64 V HN 0.390 nan 8.190 nan 0.000 0.503 65 R N 1.028 121.526 120.500 -0.003 0.000 2.323 65 R HA 0.214 4.554 4.340 0.000 0.000 0.198 65 R C 0.936 177.239 176.300 0.004 0.000 0.988 65 R CA 0.731 56.831 56.100 0.001 0.000 1.041 65 R CB 0.027 30.330 30.300 0.004 0.000 0.926 65 R HN 0.547 nan 8.270 nan 0.000 0.476 66 S N -0.232 115.468 115.700 -0.000 0.000 2.659 66 S HA 0.208 4.678 4.470 0.000 0.000 0.312 66 S C 0.998 175.593 174.600 -0.007 0.000 1.114 66 S CA -0.793 57.407 58.200 0.001 0.000 1.063 66 S CB 1.714 64.916 63.200 0.003 0.000 0.996 66 S HN -0.088 nan 8.310 nan 0.000 0.478 67 V N 6.943 126.854 119.914 -0.005 0.000 2.358 67 V HA -0.008 4.112 4.120 0.000 0.000 0.246 67 V C -0.950 175.132 176.094 -0.019 0.000 1.047 67 V CA 1.551 63.841 62.300 -0.016 0.000 1.035 67 V CB -1.284 30.535 31.823 -0.007 0.000 0.658 67 V HN 0.656 nan 8.190 nan 0.000 0.452 68 P HA -0.138 nan 4.420 nan 0.000 0.216 68 P C 1.586 178.879 177.300 -0.011 0.000 1.153 68 P CA 1.284 64.377 63.100 -0.010 0.000 0.848 68 P CB -0.013 31.685 31.700 -0.004 0.000 0.787 69 E N -0.659 119.537 120.200 -0.007 0.000 2.118 69 E HA -0.156 4.194 4.350 0.000 0.000 0.195 69 E C 1.977 178.572 176.600 -0.008 0.000 0.992 69 E CA 0.952 57.350 56.400 -0.003 0.000 0.804 69 E CB -0.519 29.183 29.700 0.003 0.000 0.741 69 E HN 0.291 nan 8.360 nan 0.000 0.458 70 I N 0.742 121.301 120.570 -0.019 0.000 2.286 70 I HA -0.217 3.953 4.170 0.000 0.000 0.245 70 I C 2.391 178.482 176.117 -0.044 0.000 1.104 70 I CA 0.951 62.231 61.300 -0.033 0.000 1.397 70 I CB -0.097 37.873 38.000 -0.051 0.000 1.072 70 I HN 0.051 nan 8.210 nan 0.000 0.417 71 E N 0.886 121.060 120.200 -0.042 0.000 2.058 71 E HA -0.250 4.100 4.350 0.000 0.000 0.194 71 E C 2.274 178.846 176.600 -0.047 0.000 0.997 71 E CA 1.584 57.957 56.400 -0.046 0.000 0.801 71 E CB -0.102 29.577 29.700 -0.036 0.000 0.746 71 E HN 0.504 nan 8.360 nan 0.000 0.450 72 A N 0.427 123.227 122.820 -0.034 0.000 1.929 72 A HA -0.130 4.190 4.320 0.000 0.000 0.216 72 A C 2.096 179.654 177.584 -0.043 0.000 1.176 72 A CA 0.987 53.005 52.037 -0.031 0.000 0.628 72 A CB -0.548 18.445 19.000 -0.012 0.000 0.816 72 A HN 0.315 nan 8.150 nan 0.000 0.444 73 L N 0.001 121.206 121.223 -0.029 0.000 2.012 73 L HA -0.142 4.198 4.340 0.000 0.000 0.210 73 L C 2.330 179.110 176.870 -0.150 0.000 1.073 73 L CA 2.104 56.923 54.840 -0.035 0.000 0.748 73 L CB -0.461 41.609 42.059 0.018 0.000 0.891 73 L HN 0.149 nan 8.230 nan 0.000 0.431 74 V N -0.157 119.684 119.914 -0.122 0.000 2.379 74 V HA -0.198 3.922 4.120 0.000 0.000 0.245 74 V C 2.773 178.762 176.094 -0.174 0.000 1.044 74 V CA 1.437 63.647 62.300 -0.149 0.000 1.036 74 V CB -1.184 30.579 31.823 -0.099 0.000 0.664 74 V HN 0.604 nan 8.190 nan 0.000 0.453 75 A N 0.133 122.874 122.820 -0.131 0.000 1.933 75 A HA -0.134 4.186 4.320 0.000 0.000 0.218 75 A C 2.426 179.909 177.584 -0.168 0.000 1.175 75 A CA 2.091 54.056 52.037 -0.120 0.000 0.628 75 A CB -0.738 18.216 19.000 -0.076 0.000 0.814 75 A HN 0.559 nan 8.150 nan 0.000 0.444 76 A N -0.642 122.053 122.820 -0.208 0.000 1.877 76 A HA -0.052 4.268 4.320 0.000 0.000 0.216 76 A C 2.358 179.599 177.584 -0.572 0.000 1.186 76 A CA 1.875 53.752 52.037 -0.268 0.000 0.620 76 A CB -1.187 17.738 19.000 -0.124 0.000 0.822 76 A HN 0.903 nan 8.150 nan 0.000 0.443 77 V N -0.185 119.163 119.914 -0.944 0.000 2.343 77 V HA -0.191 3.929 4.120 0.000 0.000 0.247 77 V C 2.369 178.254 176.094 -0.349 0.000 1.051 77 V CA 2.508 64.227 62.300 -0.968 0.000 1.036 77 V CB -0.416 30.945 31.823 -0.770 0.000 0.654 77 V HN 0.316 nan 8.190 nan 0.000 0.451 78 V N 0.275 120.042 119.914 -0.245 0.000 2.427 78 V HA -0.221 3.899 4.120 0.000 0.000 0.248 78 V C 2.493 178.530 176.094 -0.094 0.000 1.051 78 V CA 2.374 64.603 62.300 -0.119 0.000 1.048 78 V CB -0.634 31.131 31.823 -0.096 0.000 0.666 78 V HN 0.747 nan 8.190 nan 0.000 0.456 79 E N 0.359 120.483 120.200 -0.126 0.000 2.072 79 E HA -0.245 4.105 4.350 0.000 0.000 0.190 79 E C 2.374 178.915 176.600 -0.098 0.000 0.982 79 E CA 1.051 57.397 56.400 -0.090 0.000 0.803 79 E CB 0.046 29.696 29.700 -0.083 0.000 0.755 79 E HN 0.400 nan 8.360 nan 0.000 0.453 80 R N -0.787 119.614 120.500 -0.165 0.000 2.062 80 R HA -0.101 4.239 4.340 0.000 0.000 0.229 80 R C 1.348 177.494 176.300 -0.255 0.000 1.128 80 R CA 1.776 57.727 56.100 -0.249 0.000 0.960 80 R CB -0.357 29.753 30.300 -0.317 0.000 0.855 80 R HN 0.242 nan 8.270 nan 0.000 0.432 81 Y N -2.147 118.164 120.300 0.019 0.000 2.697 81 Y HA 0.549 5.099 4.550 0.000 0.000 0.268 81 Y C 1.059 176.957 175.900 -0.005 0.000 1.092 81 Y CA 0.443 58.558 58.100 0.025 0.000 1.304 81 Y CB 0.221 38.713 38.460 0.053 0.000 1.446 81 Y HN 0.267 nan 8.280 nan 0.000 0.491 82 G N -0.875 108.004 108.800 0.132 0.000 2.357 82 G HA2 0.136 4.096 3.960 0.000 0.000 0.289 82 G HA3 0.136 4.096 3.960 0.000 0.000 0.289 82 G C -3.081 171.836 174.900 0.028 0.000 1.302 82 G CA -1.340 43.793 45.100 0.056 0.000 0.936 82 G HN -0.221 nan 8.290 nan 0.000 0.513 83 P HA 0.320 nan 4.420 nan 0.000 0.265 83 P C 0.317 177.616 177.300 -0.002 0.000 1.187 83 P CA -0.239 62.857 63.100 -0.007 0.000 0.766 83 P CB 0.660 32.355 31.700 -0.007 0.000 0.820 84 V N 3.708 123.615 119.914 -0.012 0.000 2.555 84 V HA 0.024 4.144 4.120 0.000 0.000 0.286 84 V C 1.175 177.264 176.094 -0.009 0.000 1.044 84 V CA 0.732 63.029 62.300 -0.006 0.000 1.026 84 V CB 0.662 32.477 31.823 -0.013 0.000 0.981 84 V HN 0.613 nan 8.190 nan 0.000 0.480 85 D N 2.363 122.758 120.400 -0.009 0.000 2.394 85 D HA 0.129 4.769 4.640 0.000 0.000 0.226 85 D C -0.011 176.279 176.300 -0.016 0.000 0.990 85 D CA 0.905 54.896 54.000 -0.016 0.000 0.902 85 D CB 1.353 42.140 40.800 -0.022 0.000 1.038 85 D HN 0.362 nan 8.370 nan 0.000 0.499 86 V N 2.125 122.032 119.914 -0.011 0.000 2.577 86 V HA 0.309 4.429 4.120 0.000 0.000 0.303 86 V C -0.970 175.126 176.094 0.004 0.000 1.042 86 V CA -0.850 61.444 62.300 -0.010 0.000 0.872 86 V CB 2.618 34.432 31.823 -0.016 0.000 0.998 86 V HN -0.022 nan 8.190 nan 0.000 0.423 87 L N 6.756 127.983 121.223 0.007 0.000 2.325 87 L HA 0.771 5.111 4.340 0.000 0.000 0.281 87 L C -0.793 176.089 176.870 0.020 0.000 1.004 87 L CA -0.098 54.752 54.840 0.017 0.000 0.823 87 L CB 1.887 43.957 42.059 0.018 0.000 1.236 87 L HN 0.419 nan 8.230 nan 0.000 0.415 88 V N 4.910 124.838 119.914 0.024 0.000 2.334 88 V HA 0.407 4.527 4.120 0.000 0.000 0.281 88 V C -0.166 175.944 176.094 0.026 0.000 1.016 88 V CA -0.550 61.764 62.300 0.023 0.000 0.832 88 V CB 1.192 33.026 31.823 0.019 0.000 0.999 88 V HN 0.798 nan 8.190 nan 0.000 0.439 89 N N 3.795 122.511 118.700 0.027 0.000 2.469 89 N HA 0.213 4.953 4.740 0.000 0.000 0.239 89 N C 0.749 176.269 175.510 0.017 0.000 1.053 89 N CA -0.236 52.826 53.050 0.020 0.000 0.937 89 N CB 0.525 39.024 38.487 0.021 0.000 1.163 89 N HN 0.701 nan 8.380 nan 0.000 0.509 90 N N 1.911 120.620 118.700 0.016 0.000 2.382 90 N HA 0.138 4.878 4.740 0.000 0.000 0.200 90 N C -0.161 175.361 175.510 0.019 0.000 1.122 90 N CA -0.195 52.865 53.050 0.018 0.000 0.870 90 N CB 0.422 38.920 38.487 0.018 0.000 1.176 90 N HN 0.479 nan 8.380 nan 0.000 0.474 91 A N 0.141 122.970 122.820 0.015 0.000 2.591 91 A HA 0.457 4.777 4.320 0.000 0.000 0.244 91 A C 0.669 178.264 177.584 0.018 0.000 1.031 91 A CA 1.008 53.054 52.037 0.015 0.000 0.767 91 A CB -0.855 18.151 19.000 0.009 0.000 0.942 91 A HN 0.484 nan 8.150 nan 0.000 0.514 92 G N 1.925 110.745 108.800 0.034 0.000 2.523 92 G HA2 0.653 4.613 3.960 0.000 0.000 0.291 92 G HA3 0.653 4.613 3.960 0.000 0.000 0.291 92 G C -0.983 173.964 174.900 0.078 0.000 1.450 92 G CA -0.505 44.627 45.100 0.053 0.000 0.790 92 G HN 1.300 nan 8.290 nan 0.000 0.496 93 R N -0.779 119.787 120.500 0.111 0.000 2.836 93 R HA 0.796 5.136 4.340 0.000 0.000 0.269 93 R C -0.941 175.449 176.300 0.151 0.000 1.010 93 R CA -1.014 55.144 56.100 0.097 0.000 0.930 93 R CB 1.488 31.819 30.300 0.052 0.000 1.218 93 R HN 0.397 nan 8.270 nan 0.000 0.473 94 L N 0.334 121.571 121.223 0.025 0.000 2.439 94 L HA 0.683 5.023 4.340 0.000 0.000 0.261 94 L C 0.329 177.197 176.870 -0.003 0.000 1.153 94 L CA -0.267 54.515 54.840 -0.096 0.000 0.808 94 L CB 1.461 43.416 42.059 -0.173 0.000 1.126 94 L HN 0.989 nan 8.230 nan 0.000 0.460 95 G N 0.099 108.896 108.800 -0.004 0.000 2.715 95 G HA2 0.577 4.537 3.960 0.000 0.000 0.297 95 G HA3 0.577 4.537 3.960 0.000 0.000 0.297 95 G C -1.092 173.841 174.900 0.054 0.000 1.386 95 G CA 0.060 45.183 45.100 0.038 0.000 1.157 95 G HN 0.903 nan 8.290 nan 0.000 0.585 96 G N -0.874 107.960 108.800 0.056 0.000 2.682 96 G HA2 1.099 5.059 3.960 0.000 0.000 0.303 96 G HA3 1.099 5.059 3.960 0.000 0.000 0.303 96 G C 0.002 174.945 174.900 0.071 0.000 1.341 96 G CA 0.275 45.420 45.100 0.075 0.000 0.784 96 G HN 2.320 nan 8.290 nan 0.000 0.497 97 G N -1.953 106.893 108.800 0.078 0.000 2.371 97 G HA2 0.490 4.450 3.960 0.000 0.000 0.663 97 G HA3 0.490 4.450 3.960 0.000 0.000 0.663 97 G C -0.006 174.738 174.900 -0.261 0.000 1.311 97 G CA 0.222 45.334 45.100 0.020 0.000 0.985 97 G HN 2.166 nan 8.290 nan 0.000 0.566 98 A N 0.016 122.628 122.820 -0.346 0.000 2.492 98 A HA 0.574 4.894 4.320 0.000 0.000 0.254 98 A C 1.729 179.188 177.584 -0.208 0.000 1.091 98 A CA 1.420 53.168 52.037 -0.482 0.000 0.768 98 A CB -0.070 18.782 19.000 -0.247 0.000 1.028 98 A HN 1.632 nan 8.150 nan 0.000 0.498 99 T N 3.005 117.453 114.554 -0.178 0.000 2.653 99 T HA -0.251 4.099 4.350 0.000 0.000 0.268 99 T C 2.146 176.813 174.700 -0.054 0.000 1.035 99 T CA 2.323 64.388 62.100 -0.058 0.000 1.154 99 T CB -0.298 68.552 68.868 -0.029 0.000 0.862 99 T HN 0.953 nan 8.240 nan 0.000 0.441 100 A N 1.264 124.044 122.820 -0.066 0.000 2.070 100 A HA -0.084 4.236 4.320 0.000 0.000 0.220 100 A C 2.087 179.648 177.584 -0.039 0.000 1.159 100 A CA 1.089 53.095 52.037 -0.052 0.000 0.656 100 A CB -0.169 18.804 19.000 -0.044 0.000 0.800 100 A HN 0.429 nan 8.150 nan 0.000 0.453 101 E N -1.029 119.149 120.200 -0.037 0.000 2.476 101 E HA 0.134 4.484 4.350 0.000 0.000 0.199 101 E C -0.029 176.570 176.600 -0.001 0.000 1.021 101 E CA -0.368 56.021 56.400 -0.018 0.000 0.907 101 E CB -0.233 29.458 29.700 -0.014 0.000 0.974 101 E HN 0.470 nan 8.360 nan 0.000 0.489 102 L N 2.286 123.512 121.223 0.006 0.000 2.534 102 L HA 0.052 4.392 4.340 0.000 0.000 0.271 102 L C 0.120 177.022 176.870 0.054 0.000 1.178 102 L CA 0.044 54.911 54.840 0.046 0.000 0.907 102 L CB 0.372 42.483 42.059 0.087 0.000 1.164 102 L HN -0.024 nan 8.230 nan 0.000 0.482 103 A N 3.860 126.717 122.820 0.062 0.000 2.540 103 A HA -0.000 4.320 4.320 0.000 0.000 0.239 103 A C 1.107 178.747 177.584 0.093 0.000 1.061 103 A CA 0.368 52.441 52.037 0.061 0.000 0.758 103 A CB -0.044 18.989 19.000 0.055 0.000 0.991 103 A HN 0.958 nan 8.150 nan 0.000 0.502 104 D N 1.370 121.810 120.400 0.068 0.000 2.116 104 D HA -0.201 4.439 4.640 0.000 0.000 0.193 104 D C 1.450 177.839 176.300 0.148 0.000 0.998 104 D CA 2.317 56.370 54.000 0.088 0.000 0.836 104 D CB 0.111 40.933 40.800 0.037 0.000 0.951 104 D HN 0.725 nan 8.370 nan 0.000 0.449 105 E N -0.122 120.140 120.200 0.104 0.000 2.085 105 E HA -0.151 4.199 4.350 0.000 0.000 0.194 105 E C 1.919 178.581 176.600 0.104 0.000 0.994 105 E CA 0.601 57.057 56.400 0.094 0.000 0.801 105 E CB -0.451 29.286 29.700 0.061 0.000 0.743 105 E HN 0.334 nan 8.360 nan 0.000 0.453 106 L N 0.374 121.664 121.223 0.110 0.000 2.017 106 L HA -0.120 4.220 4.340 0.000 0.000 0.208 106 L C 2.098 179.044 176.870 0.126 0.000 1.073 106 L CA 1.772 56.672 54.840 0.100 0.000 0.745 106 L CB -0.668 41.447 42.059 0.093 0.000 0.894 106 L HN 0.383 nan 8.230 nan 0.000 0.432 107 W N 0.365 121.678 121.300 0.022 0.000 2.302 107 W HA -0.304 4.356 4.660 0.000 0.000 0.320 107 W C 2.188 178.720 176.519 0.022 0.000 1.241 107 W CA 2.395 59.754 57.345 0.022 0.000 1.264 107 W CB -0.629 28.838 29.460 0.013 0.000 1.154 107 W HN 0.227 nan 8.180 nan 0.000 0.483 108 L N 0.347 121.715 121.223 0.241 0.000 2.083 108 L HA -0.249 4.091 4.340 0.000 0.000 0.209 108 L C 2.295 179.165 176.870 -0.001 0.000 1.083 108 L CA 2.054 56.978 54.840 0.140 0.000 0.752 108 L CB -1.032 41.124 42.059 0.162 0.000 0.899 108 L HN -0.071 nan 8.230 nan 0.000 0.433 109 D N -0.627 119.776 120.400 0.005 0.000 2.123 109 D HA -0.134 4.506 4.640 0.000 0.000 0.200 109 D C 2.161 178.429 176.300 -0.053 0.000 0.976 109 D CA 0.789 54.781 54.000 -0.012 0.000 0.831 109 D CB 0.225 41.032 40.800 0.012 0.000 0.974 109 D HN -0.018 nan 8.370 nan 0.000 0.469 110 V N -0.104 119.754 119.914 -0.094 0.000 2.255 110 V HA -0.235 3.885 4.120 0.000 0.000 0.247 110 V C 2.597 178.571 176.094 -0.200 0.000 1.051 110 V CA 1.365 63.589 62.300 -0.127 0.000 1.018 110 V CB -0.596 31.139 31.823 -0.148 0.000 0.641 110 V HN 0.127 nan 8.190 nan 0.000 0.445 111 V N -0.191 119.519 119.914 -0.340 0.000 2.332 111 V HA -0.325 3.795 4.120 0.000 0.000 0.248 111 V C 2.458 178.463 176.094 -0.148 0.000 1.055 111 V CA 2.458 64.576 62.300 -0.303 0.000 1.038 111 V CB -0.604 30.984 31.823 -0.390 0.000 0.651 111 V HN 0.647 nan 8.190 nan 0.000 0.450 112 E N -0.362 119.780 120.200 -0.096 0.000 2.072 112 E HA -0.174 4.176 4.350 0.000 0.000 0.190 112 E C 2.261 178.836 176.600 -0.042 0.000 0.982 112 E CA 1.665 58.038 56.400 -0.045 0.000 0.803 112 E CB -0.023 29.668 29.700 -0.014 0.000 0.755 112 E HN 0.663 nan 8.360 nan 0.000 0.453 113 T N 1.021 115.548 114.554 -0.044 0.000 2.668 113 T HA -0.090 4.261 4.350 0.000 0.000 0.262 113 T C 1.553 176.226 174.700 -0.046 0.000 1.045 113 T CA 1.366 63.447 62.100 -0.032 0.000 1.152 113 T CB -0.242 68.617 68.868 -0.016 0.000 0.864 113 T HN 0.112 nan 8.240 nan 0.000 0.419 114 N N 0.526 119.185 118.700 -0.067 0.000 2.300 114 N HA 0.102 4.842 4.740 0.000 0.000 0.179 114 N C 1.450 176.898 175.510 -0.103 0.000 1.016 114 N CA 0.449 53.450 53.050 -0.082 0.000 0.876 114 N CB -0.133 38.287 38.487 -0.111 0.000 0.979 114 N HN 0.201 nan 8.380 nan 0.000 0.432 115 L N -0.479 120.676 121.223 -0.114 0.000 2.541 115 L HA 0.243 4.583 4.340 0.000 0.000 0.187 115 L C 1.731 178.525 176.870 -0.126 0.000 1.098 115 L CA 1.345 56.111 54.840 -0.124 0.000 0.846 115 L CB -0.878 41.110 42.059 -0.119 0.000 1.151 115 L HN -0.097 nan 8.230 nan 0.000 0.492 116 T N -0.072 114.435 114.554 -0.079 0.000 2.867 116 T HA -0.044 4.306 4.350 0.000 0.000 0.268 116 T C 1.635 176.336 174.700 0.001 0.000 1.057 116 T CA 1.146 63.238 62.100 -0.013 0.000 1.136 116 T CB -0.749 68.127 68.868 0.013 0.000 0.874 116 T HN 0.548 nan 8.240 nan 0.000 0.466 117 G N 1.126 109.901 108.800 -0.041 0.000 2.422 117 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 117 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 117 G C 1.670 176.516 174.900 -0.091 0.000 1.146 117 G CA 0.762 45.831 45.100 -0.052 0.000 0.769 117 G HN 0.434 nan 8.290 nan 0.000 0.547 118 V N 0.598 120.437 119.914 -0.125 0.000 2.287 118 V HA -0.168 3.952 4.120 0.000 0.000 0.248 118 V C 2.334 178.258 176.094 -0.283 0.000 1.053 118 V CA 1.948 64.143 62.300 -0.175 0.000 1.027 118 V CB -0.697 31.009 31.823 -0.195 0.000 0.646 118 V HN 0.414 nan 8.190 nan 0.000 0.447 119 F N 1.415 121.017 119.950 -0.580 0.000 2.095 119 F HA -0.187 4.340 4.527 0.000 0.000 0.298 119 F C 2.540 178.228 175.800 -0.185 0.000 1.104 119 F CA 1.869 59.532 58.000 -0.562 0.000 1.232 119 F CB -0.425 38.284 39.000 -0.485 0.000 0.987 119 F HN -0.056 nan 8.300 nan 0.000 0.475 120 R N -0.086 120.153 120.500 -0.436 0.000 2.066 120 R HA -0.107 4.233 4.340 0.000 0.000 0.232 120 R C 2.199 178.301 176.300 -0.330 0.000 1.131 120 R CA 1.682 57.494 56.100 -0.479 0.000 0.955 120 R CB -0.740 29.456 30.300 -0.175 0.000 0.851 120 R HN 0.276 nan 8.270 nan 0.000 0.432 121 V N 0.325 120.120 119.914 -0.199 0.000 2.358 121 V HA -0.235 3.885 4.120 0.000 0.000 0.246 121 V C 2.107 178.131 176.094 -0.116 0.000 1.047 121 V CA 2.193 64.419 62.300 -0.123 0.000 1.035 121 V CB -0.582 31.202 31.823 -0.066 0.000 0.658 121 V HN 0.410 nan 8.190 nan 0.000 0.452 122 T N -0.217 114.275 114.554 -0.103 0.000 2.708 122 T HA -0.247 4.104 4.350 0.000 0.000 0.266 122 T C 1.950 176.619 174.700 -0.052 0.000 1.037 122 T CA 1.897 63.992 62.100 -0.009 0.000 1.146 122 T CB -0.228 68.746 68.868 0.177 0.000 0.865 122 T HN 0.492 nan 8.240 nan 0.000 0.435 123 K N 0.615 120.903 120.400 -0.187 0.000 2.063 123 K HA -0.205 4.115 4.320 0.000 0.000 0.208 123 K C 2.459 178.975 176.600 -0.140 0.000 1.048 123 K CA 1.484 57.652 56.287 -0.199 0.000 0.928 123 K CB -0.116 32.080 32.500 -0.506 0.000 0.713 123 K HN 0.116 nan 8.250 nan 0.000 0.442 124 Q N 0.505 120.207 119.800 -0.163 0.000 2.119 124 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 124 Q C 1.883 177.838 176.000 -0.075 0.000 0.972 124 Q CA 1.395 57.132 55.803 -0.109 0.000 0.847 124 Q CB -0.008 28.663 28.738 -0.113 0.000 0.903 124 Q HN 0.200 nan 8.270 nan 0.000 0.433 125 V N 0.113 119.988 119.914 -0.065 0.000 2.427 125 V HA -0.219 3.902 4.120 0.000 0.000 0.248 125 V C 2.136 178.211 176.094 -0.032 0.000 1.051 125 V CA 1.380 63.654 62.300 -0.044 0.000 1.048 125 V CB -0.455 31.350 31.823 -0.030 0.000 0.666 125 V HN 0.354 nan 8.190 nan 0.000 0.456 126 L N -0.898 120.309 121.223 -0.027 0.000 2.046 126 L HA -0.134 4.206 4.340 0.000 0.000 0.208 126 L C 2.608 179.467 176.870 -0.019 0.000 1.077 126 L CA 1.456 56.288 54.840 -0.015 0.000 0.747 126 L CB -0.470 41.589 42.059 -0.000 0.000 0.896 126 L HN 0.261 nan 8.230 nan 0.000 0.432 127 K N -0.140 120.244 120.400 -0.028 0.000 2.079 127 K HA 0.099 4.419 4.320 0.000 0.000 0.214 127 K C 2.082 178.664 176.600 -0.029 0.000 1.024 127 K CA 1.129 57.401 56.287 -0.025 0.000 0.948 127 K CB -0.579 31.904 32.500 -0.028 0.000 0.830 127 K HN 0.113 nan 8.250 nan 0.000 0.452 128 A N 1.029 123.826 122.820 -0.039 0.000 2.015 128 A HA -0.038 4.282 4.320 0.000 0.000 0.219 128 A C 2.059 179.615 177.584 -0.046 0.000 1.163 128 A CA 1.874 53.886 52.037 -0.042 0.000 0.646 128 A CB -0.800 18.170 19.000 -0.050 0.000 0.806 128 A HN 0.478 nan 8.150 nan 0.000 0.448 129 G N -2.004 106.768 108.800 -0.047 0.000 2.920 129 G HA2 0.347 4.307 3.960 0.000 0.000 0.208 129 G HA3 0.347 4.307 3.960 0.000 0.000 0.208 129 G C 1.198 176.078 174.900 -0.033 0.000 1.159 129 G CA 0.511 45.583 45.100 -0.048 0.000 0.784 129 G HN 1.561 nan 8.290 nan 0.000 0.535 130 G N -0.013 108.770 108.800 -0.028 0.000 2.184 130 G HA2 -0.411 3.549 3.960 0.000 0.000 0.264 130 G HA3 -0.411 3.549 3.960 0.000 0.000 0.264 130 G C 1.212 176.103 174.900 -0.016 0.000 0.975 130 G CA 0.891 45.979 45.100 -0.020 0.000 0.642 130 G HN 0.428 nan 8.290 nan 0.000 0.536 131 M N -0.166 119.424 119.600 -0.016 0.000 2.080 131 M HA 0.102 4.582 4.480 0.000 0.000 0.260 131 M C 2.528 178.821 176.300 -0.012 0.000 1.068 131 M CA 2.075 57.367 55.300 -0.013 0.000 1.109 131 M CB -0.185 32.408 32.600 -0.012 0.000 1.342 131 M HN 0.406 nan 8.290 nan 0.000 0.405 132 L N -0.407 120.810 121.223 -0.010 0.000 2.056 132 L HA -0.216 4.124 4.340 0.000 0.000 0.207 132 L C 2.435 179.300 176.870 -0.008 0.000 1.078 132 L CA 1.521 56.356 54.840 -0.008 0.000 0.749 132 L CB -0.652 41.404 42.059 -0.004 0.000 0.901 132 L HN 0.431 nan 8.230 nan 0.000 0.433 133 E N 0.252 120.447 120.200 -0.008 0.000 2.110 133 E HA -0.272 4.078 4.350 0.000 0.000 0.193 133 E C 2.352 178.947 176.600 -0.008 0.000 0.988 133 E CA 0.970 57.365 56.400 -0.008 0.000 0.804 133 E CB 0.082 29.777 29.700 -0.008 0.000 0.745 133 E HN 0.270 nan 8.360 nan 0.000 0.458 134 R N -0.383 120.111 120.500 -0.009 0.000 2.090 134 R HA -0.088 4.252 4.340 0.000 0.000 0.228 134 R C 1.266 177.560 176.300 -0.010 0.000 1.110 134 R CA 1.294 57.388 56.100 -0.009 0.000 0.973 134 R CB -0.172 30.122 30.300 -0.010 0.000 0.869 134 R HN 0.317 nan 8.270 nan 0.000 0.440 135 G N 0.605 109.399 108.800 -0.011 0.000 2.147 135 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 135 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 135 G C 0.035 174.926 174.900 -0.014 0.000 1.005 135 G CA 0.748 45.841 45.100 -0.012 0.000 0.713 135 G HN 0.658 nan 8.290 nan 0.000 0.515 136 T N -3.024 111.520 114.554 -0.016 0.000 2.864 136 T HA 1.002 5.352 4.350 0.000 0.000 0.299 136 T C 0.114 174.802 174.700 -0.020 0.000 1.166 136 T CA 0.150 62.239 62.100 -0.019 0.000 1.007 136 T CB 2.647 71.504 68.868 -0.019 0.000 1.219 136 T HN 2.217 nan 8.240 nan 0.000 0.506 137 G N 0.648 109.433 108.800 -0.025 0.000 2.352 137 G HA2 0.470 4.430 3.960 0.000 0.000 0.302 137 G HA3 0.470 4.430 3.960 0.000 0.000 0.302 137 G C -2.178 172.705 174.900 -0.029 0.000 1.370 137 G CA -1.117 43.969 45.100 -0.024 0.000 0.918 137 G HN 0.733 nan 8.290 nan 0.000 0.610 138 R N -0.494 119.990 120.500 -0.027 0.000 2.574 138 R HA 0.595 4.935 4.340 0.000 0.000 0.288 138 R C -1.086 175.204 176.300 -0.016 0.000 1.004 138 R CA -0.709 55.372 56.100 -0.032 0.000 0.895 138 R CB 1.880 32.154 30.300 -0.044 0.000 1.191 138 R HN 0.511 nan 8.270 nan 0.000 0.444 139 I N 2.373 122.937 120.570 -0.009 0.000 2.389 139 I HA 0.386 4.556 4.170 0.000 0.000 0.288 139 I C -0.424 175.701 176.117 0.013 0.000 0.999 139 I CA -0.932 60.375 61.300 0.013 0.000 1.129 139 I CB 2.197 40.216 38.000 0.032 0.000 1.288 139 I HN 0.085 nan 8.210 nan 0.000 0.444 140 V N 5.951 125.877 119.914 0.020 0.000 2.483 140 V HA 0.411 4.531 4.120 0.000 0.000 0.297 140 V C -0.538 175.576 176.094 0.034 0.000 1.027 140 V CA -0.802 61.509 62.300 0.019 0.000 0.855 140 V CB 1.730 33.557 31.823 0.006 0.000 0.995 140 V HN 0.620 nan 8.190 nan 0.000 0.424 141 N N 4.794 123.521 118.700 0.044 0.000 2.419 141 N HA 0.475 5.215 4.740 0.000 0.000 0.277 141 N C -0.685 174.841 175.510 0.027 0.000 1.006 141 N CA -0.575 52.505 53.050 0.049 0.000 0.923 141 N CB 2.195 40.735 38.487 0.088 0.000 1.140 141 N HN 0.418 nan 8.380 nan 0.000 0.488 142 I N 1.986 122.567 120.570 0.018 0.000 2.322 142 I HA 0.216 4.386 4.170 0.000 0.000 0.292 142 I C 1.101 177.217 176.117 -0.003 0.000 1.060 142 I CA -0.218 61.089 61.300 0.012 0.000 1.309 142 I CB -0.087 37.924 38.000 0.018 0.000 1.415 142 I HN 0.493 nan 8.210 nan 0.000 0.492 143 A N 5.357 128.167 122.820 -0.016 0.000 3.388 143 A HA 0.795 5.115 4.320 0.000 0.000 0.200 143 A C 0.375 177.932 177.584 -0.045 0.000 1.866 143 A CA 0.035 52.040 52.037 -0.054 0.000 1.898 143 A CB 0.771 19.731 19.000 -0.068 0.000 1.383 143 A HN 0.618 nan 8.150 nan 0.000 0.410 144 S N -4.141 111.525 115.700 -0.056 0.000 2.633 144 S HA 0.339 4.809 4.470 0.000 0.000 0.271 144 S C 0.579 175.164 174.600 -0.025 0.000 1.112 144 S CA 0.368 58.571 58.200 0.004 0.000 0.828 144 S CB 0.257 63.486 63.200 0.049 0.000 1.086 144 S HN 0.701 nan 8.310 nan 0.000 0.461 145 T N 2.202 116.769 114.554 0.021 0.000 2.699 145 T HA -0.036 4.314 4.350 0.000 0.000 0.268 145 T C 1.988 176.699 174.700 0.019 0.000 1.036 145 T CA 1.943 64.043 62.100 -0.000 0.000 1.147 145 T CB -1.091 67.802 68.868 0.042 0.000 0.862 145 T HN 1.029 nan 8.240 nan 0.000 0.446 146 G N 0.897 109.758 108.800 0.102 0.000 2.501 146 G HA2 -0.032 3.928 3.960 0.000 0.000 0.220 146 G HA3 -0.032 3.928 3.960 0.000 0.000 0.220 146 G C 1.500 176.452 174.900 0.086 0.000 1.114 146 G CA 0.739 45.934 45.100 0.158 0.000 0.757 146 G HN 0.614 nan 8.290 nan 0.000 0.559 147 G N -0.460 108.275 108.800 -0.110 0.000 2.848 147 G HA2 0.112 4.072 3.960 0.000 0.000 0.208 147 G HA3 0.112 4.072 3.960 0.000 0.000 0.208 147 G C 1.443 175.788 174.900 -0.924 0.000 1.152 147 G CA 0.536 45.425 45.100 -0.350 0.000 0.789 147 G HN 0.500 nan 8.290 nan 0.000 0.531 148 K N -1.406 118.647 120.400 -0.578 0.000 2.538 148 K HA 0.202 4.522 4.320 0.000 0.000 0.215 148 K C 0.380 177.048 176.600 0.113 0.000 1.345 148 K CA 0.007 56.049 56.287 -0.409 0.000 0.985 148 K CB 0.966 33.138 32.500 -0.546 0.000 1.116 148 K HN 0.181 nan 8.250 nan 0.000 0.582 149 Q N -0.098 119.831 119.800 0.214 0.000 2.413 149 Q HA 0.400 4.740 4.340 0.000 0.000 0.276 149 Q C -0.555 175.625 176.000 0.299 0.000 1.099 149 Q CA -0.902 55.057 55.803 0.260 0.000 0.814 149 Q CB 2.207 31.036 28.738 0.152 0.000 1.379 149 Q HN 0.167 nan 8.270 nan 0.000 0.436 150 G N 0.269 109.187 108.800 0.196 0.000 2.442 150 G HA2 0.348 4.308 3.960 0.000 0.000 0.249 150 G HA3 0.348 4.308 3.960 0.000 0.000 0.249 150 G C -0.742 174.238 174.900 0.132 0.000 1.263 150 G CA -0.211 44.968 45.100 0.133 0.000 0.846 150 G HN 0.340 nan 8.290 nan 0.000 0.555 151 V N 3.878 123.876 119.914 0.140 0.000 2.407 151 V HA 0.490 4.610 4.120 0.000 0.000 0.291 151 V C 0.144 176.315 176.094 0.128 0.000 1.018 151 V CA -0.823 61.555 62.300 0.130 0.000 0.842 151 V CB 1.300 33.212 31.823 0.149 0.000 0.996 151 V HN 0.599 nan 8.190 nan 0.000 0.426 152 V N 7.753 127.732 119.914 0.108 0.000 2.644 152 V HA 0.124 4.244 4.120 0.000 0.000 0.305 152 V C 1.213 177.442 176.094 0.226 0.000 1.053 152 V CA 0.923 63.314 62.300 0.152 0.000 1.186 152 V CB -0.547 31.326 31.823 0.085 0.000 0.895 152 V HN 1.246 nan 8.190 nan 0.000 0.490 153 H N 1.394 120.491 119.070 0.045 0.000 2.921 153 H HA -0.218 4.338 4.556 0.000 0.000 0.281 153 H C 0.741 176.106 175.328 0.062 0.000 1.165 153 H CA 1.088 57.165 56.048 0.049 0.000 1.151 153 H CB -1.275 28.506 29.762 0.032 0.000 1.311 153 H HN 0.927 nan 8.280 nan 0.000 0.361 154 A N -0.846 122.078 122.820 0.174 0.000 2.806 154 A HA 0.762 5.082 4.320 0.000 0.000 0.266 154 A C 1.667 179.368 177.584 0.195 0.000 0.926 154 A CA 0.480 52.616 52.037 0.165 0.000 1.068 154 A CB -0.046 19.037 19.000 0.138 0.000 1.189 154 A HN 0.442 nan 8.150 nan 0.000 0.481 155 A N 1.704 124.630 122.820 0.175 0.000 1.883 155 A HA -0.004 4.316 4.320 0.000 0.000 0.217 155 A C 0.103 177.804 177.584 0.196 0.000 1.186 155 A CA 2.198 54.355 52.037 0.199 0.000 0.624 155 A CB -1.241 17.898 19.000 0.230 0.000 0.822 155 A HN 0.450 nan 8.150 nan 0.000 0.444 156 P HA -0.152 nan 4.420 nan 0.000 0.218 156 P C 1.400 178.588 177.300 -0.187 0.000 1.149 156 P CA 1.224 64.165 63.100 -0.264 0.000 0.817 156 P CB -0.201 31.365 31.700 -0.222 0.000 0.785 157 Y N 0.825 121.065 120.300 -0.101 0.000 2.133 157 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 157 Y C 2.548 178.445 175.900 -0.006 0.000 1.134 157 Y CA 1.761 59.828 58.100 -0.056 0.000 1.133 157 Y CB -0.795 37.664 38.460 -0.002 0.000 0.987 157 Y HN -0.154 nan 8.280 nan 0.000 0.502 158 S N 0.269 116.028 115.700 0.098 0.000 2.365 158 S HA -0.278 4.192 4.470 0.000 0.000 0.225 158 S C 2.237 176.864 174.600 0.045 0.000 1.039 158 S CA 1.301 59.557 58.200 0.094 0.000 1.033 158 S CB -0.882 62.387 63.200 0.114 0.000 0.887 158 S HN 0.647 nan 8.310 nan 0.000 0.447 159 A N 1.411 124.209 122.820 -0.036 0.000 1.902 159 A HA -0.117 4.203 4.320 0.000 0.000 0.217 159 A C 2.365 179.908 177.584 -0.069 0.000 1.181 159 A CA 2.134 54.145 52.037 -0.044 0.000 0.623 159 A CB -0.910 18.088 19.000 -0.004 0.000 0.818 159 A HN 0.649 nan 8.150 nan 0.000 0.443 160 S N -0.980 114.610 115.700 -0.183 0.000 2.436 160 S HA -0.046 4.424 4.470 0.000 0.000 0.228 160 S C 1.802 176.310 174.600 -0.153 0.000 1.014 160 S CA 1.050 59.134 58.200 -0.193 0.000 0.950 160 S CB -0.094 62.948 63.200 -0.263 0.000 0.784 160 S HN 0.401 nan 8.310 nan 0.000 0.504 161 K N 1.336 121.621 120.400 -0.193 0.000 2.076 161 K HA 0.077 4.397 4.320 0.000 0.000 0.204 161 K C 2.071 178.643 176.600 -0.047 0.000 1.051 161 K CA 1.242 57.421 56.287 -0.180 0.000 0.949 161 K CB -0.919 31.385 32.500 -0.327 0.000 0.726 161 K HN 0.637 nan 8.250 nan 0.000 0.443 162 H N -0.144 118.880 119.070 -0.077 0.000 2.353 162 H HA -0.108 4.448 4.556 0.000 0.000 0.298 162 H C 2.053 177.384 175.328 0.005 0.000 1.103 162 H CA 1.394 57.434 56.048 -0.013 0.000 1.293 162 H CB -0.029 29.744 29.762 0.019 0.000 1.372 162 H HN 0.334 nan 8.280 nan 0.000 0.501 163 G N 0.407 109.273 108.800 0.110 0.000 2.422 163 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 163 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 163 G C 1.932 176.888 174.900 0.094 0.000 1.146 163 G CA 0.931 46.079 45.100 0.080 0.000 0.769 163 G HN 0.231 nan 8.290 nan 0.000 0.547 164 V N 0.457 120.401 119.914 0.050 0.000 2.358 164 V HA -0.157 3.963 4.120 0.000 0.000 0.246 164 V C 3.046 179.214 176.094 0.123 0.000 1.047 164 V CA 1.418 63.767 62.300 0.081 0.000 1.035 164 V CB -0.220 31.603 31.823 -0.001 0.000 0.658 164 V HN 0.255 nan 8.190 nan 0.000 0.452 165 V N 0.979 120.920 119.914 0.046 0.000 2.282 165 V HA -0.246 3.874 4.120 0.000 0.000 0.249 165 V C 2.608 178.739 176.094 0.061 0.000 1.057 165 V CA 2.355 64.671 62.300 0.026 0.000 1.032 165 V CB -1.464 30.329 31.823 -0.049 0.000 0.645 165 V HN 0.618 nan 8.190 nan 0.000 0.447 166 G N -1.259 107.596 108.800 0.092 0.000 2.408 166 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 166 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 166 G C 1.530 176.488 174.900 0.098 0.000 1.150 166 G CA 0.811 45.965 45.100 0.090 0.000 0.776 166 G HN 0.480 nan 8.290 nan 0.000 0.542 167 F N 2.306 122.266 119.950 0.016 0.000 2.095 167 F HA -0.105 4.422 4.527 0.000 0.000 0.298 167 F C 2.824 178.640 175.800 0.027 0.000 1.104 167 F CA 2.143 60.158 58.000 0.026 0.000 1.232 167 F CB -0.573 38.450 39.000 0.039 0.000 0.987 167 F HN 0.107 nan 8.300 nan 0.000 0.475 168 T N 0.768 115.333 114.554 0.018 0.000 2.684 168 T HA -0.224 4.126 4.350 0.000 0.000 0.267 168 T C 1.905 176.531 174.700 -0.124 0.000 1.036 168 T CA 2.017 64.075 62.100 -0.071 0.000 1.148 168 T CB -0.276 68.613 68.868 0.034 0.000 0.863 168 T HN 0.276 nan 8.240 nan 0.000 0.436 169 K N 1.141 121.500 120.400 -0.068 0.000 2.057 169 K HA 0.096 4.416 4.320 0.000 0.000 0.206 169 K C 2.718 179.260 176.600 -0.096 0.000 1.050 169 K CA 1.135 57.387 56.287 -0.059 0.000 0.935 169 K CB -0.285 32.204 32.500 -0.018 0.000 0.715 169 K HN 0.271 nan 8.250 nan 0.000 0.439 170 A N 1.374 124.120 122.820 -0.123 0.000 1.902 170 A HA -0.144 4.176 4.320 0.000 0.000 0.217 170 A C 2.125 179.593 177.584 -0.193 0.000 1.181 170 A CA 1.182 53.141 52.037 -0.130 0.000 0.623 170 A CB -0.485 18.450 19.000 -0.109 0.000 0.818 170 A HN 0.220 nan 8.150 nan 0.000 0.443 171 L N -0.132 120.880 121.223 -0.352 0.000 2.109 171 L HA 0.070 4.410 4.340 0.000 0.000 0.207 171 L C 2.412 179.169 176.870 -0.188 0.000 1.086 171 L CA 1.998 56.632 54.840 -0.343 0.000 0.760 171 L CB -0.868 40.812 42.059 -0.631 0.000 0.910 171 L HN 0.306 nan 8.230 nan 0.000 0.437 172 G N -0.408 108.296 108.800 -0.159 0.000 2.418 172 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 172 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 172 G C 1.577 176.435 174.900 -0.070 0.000 1.158 172 G CA 1.113 46.158 45.100 -0.093 0.000 0.771 172 G HN 0.410 nan 8.290 nan 0.000 0.545 173 L N 0.057 121.238 121.223 -0.069 0.000 2.056 173 L HA -0.033 4.307 4.340 0.000 0.000 0.207 173 L C 2.763 179.606 176.870 -0.046 0.000 1.078 173 L CA 1.494 56.306 54.840 -0.048 0.000 0.749 173 L CB -0.416 41.618 42.059 -0.041 0.000 0.901 173 L HN 0.360 nan 8.230 nan 0.000 0.433 174 E N 0.743 120.907 120.200 -0.060 0.000 2.110 174 E HA -0.207 4.143 4.350 0.000 0.000 0.193 174 E C 1.957 178.534 176.600 -0.038 0.000 0.988 174 E CA 1.062 57.434 56.400 -0.046 0.000 0.804 174 E CB 0.066 29.732 29.700 -0.056 0.000 0.745 174 E HN 0.495 nan 8.360 nan 0.000 0.458 175 L N -0.024 121.172 121.223 -0.046 0.000 2.607 175 L HA 0.251 4.591 4.340 0.000 0.000 0.228 175 L C 2.125 178.976 176.870 -0.031 0.000 1.123 175 L CA 0.146 54.965 54.840 -0.036 0.000 0.890 175 L CB 0.192 42.227 42.059 -0.040 0.000 1.103 175 L HN 0.137 nan 8.230 nan 0.000 0.468 176 A N 0.450 123.251 122.820 -0.031 0.000 1.972 176 A HA -0.154 4.166 4.320 0.000 0.000 0.219 176 A C 2.218 179.790 177.584 -0.021 0.000 1.169 176 A CA 1.225 53.246 52.037 -0.027 0.000 0.635 176 A CB -0.220 18.765 19.000 -0.024 0.000 0.810 176 A HN 0.264 nan 8.150 nan 0.000 0.446 177 R N 0.258 120.747 120.500 -0.018 0.000 2.276 177 R HA 0.008 4.348 4.340 0.000 0.000 0.203 177 R C 1.229 177.521 176.300 -0.014 0.000 1.017 177 R CA 1.021 57.112 56.100 -0.014 0.000 1.010 177 R CB -1.200 29.093 30.300 -0.011 0.000 0.900 177 R HN 0.741 nan 8.270 nan 0.000 0.469 178 T N -3.207 111.337 114.554 -0.016 0.000 2.793 178 T HA 0.321 4.671 4.350 0.000 0.000 0.299 178 T C 1.299 175.988 174.700 -0.018 0.000 1.038 178 T CA -0.170 61.920 62.100 -0.016 0.000 0.948 178 T CB 1.349 70.207 68.868 -0.016 0.000 1.231 178 T HN 0.111 nan 8.240 nan 0.000 0.538 179 G N -0.318 108.471 108.800 -0.018 0.000 3.371 179 G HA2 0.385 4.345 3.960 0.000 0.000 0.248 179 G HA3 0.385 4.345 3.960 0.000 0.000 0.248 179 G C 0.193 175.077 174.900 -0.026 0.000 1.161 179 G CA -0.479 44.608 45.100 -0.022 0.000 0.796 179 G HN 0.695 nan 8.290 nan 0.000 0.539 180 I N 0.663 121.217 120.570 -0.026 0.000 2.396 180 I HA 0.302 4.472 4.170 0.000 0.000 0.292 180 I C 0.202 176.299 176.117 -0.034 0.000 0.999 180 I CA -0.193 61.090 61.300 -0.028 0.000 1.310 180 I CB 1.973 39.959 38.000 -0.024 0.000 1.404 180 I HN -0.184 nan 8.210 nan 0.000 0.496 181 T N 5.318 119.849 114.554 -0.038 0.000 2.888 181 T HA 0.632 4.982 4.350 0.000 0.000 0.284 181 T C -0.699 173.978 174.700 -0.039 0.000 1.017 181 T CA -0.435 61.639 62.100 -0.043 0.000 1.022 181 T CB 1.730 70.565 68.868 -0.054 0.000 1.013 181 T HN 0.245 nan 8.240 nan 0.000 0.465 182 V N 3.925 123.814 119.914 -0.041 0.000 2.482 182 V HA 0.560 4.680 4.120 0.000 0.000 0.295 182 V C -0.645 175.432 176.094 -0.027 0.000 1.026 182 V CA -0.951 61.329 62.300 -0.035 0.000 0.856 182 V CB 1.584 33.368 31.823 -0.064 0.000 1.001 182 V HN 0.892 nan 8.190 nan 0.000 0.424 183 N N 1.723 120.416 118.700 -0.010 0.000 2.455 183 N HA 0.898 5.638 4.740 0.000 0.000 0.278 183 N C -0.829 174.688 175.510 0.012 0.000 1.291 183 N CA -0.540 52.507 53.050 -0.004 0.000 0.780 183 N CB 2.229 40.712 38.487 -0.007 0.000 1.520 183 N HN 0.894 nan 8.380 nan 0.000 0.486 184 A N 0.260 123.086 122.820 0.010 0.000 2.380 184 A HA 0.795 5.115 4.320 0.000 0.000 0.315 184 A C -1.166 176.421 177.584 0.004 0.000 1.101 184 A CA -0.555 51.488 52.037 0.010 0.000 0.771 184 A CB 1.030 20.031 19.000 0.002 0.000 1.287 184 A HN 0.371 nan 8.150 nan 0.000 0.436 185 V N 0.282 120.199 119.914 0.005 0.000 2.495 185 V HA 0.357 4.477 4.120 0.000 0.000 0.298 185 V C -0.664 175.425 176.094 -0.008 0.000 1.031 185 V CA -0.499 61.804 62.300 0.004 0.000 0.871 185 V CB 1.378 33.212 31.823 0.018 0.000 0.988 185 V HN 0.949 nan 8.190 nan 0.000 0.432 186 C N 6.857 126.145 119.300 -0.020 0.000 2.317 186 C HA 0.473 4.933 4.460 0.000 0.000 0.306 186 C C -2.390 172.599 174.990 -0.002 0.000 1.087 186 C CA -1.432 57.569 59.018 -0.029 0.000 1.529 186 C CB 0.132 27.825 27.740 -0.078 0.000 1.880 186 C HN 0.623 nan 8.230 nan 0.000 0.417 187 P HA 0.334 nan 4.420 nan 0.000 0.277 187 P C 0.478 177.824 177.300 0.076 0.000 1.240 187 P CA 0.449 63.577 63.100 0.046 0.000 0.798 187 P CB 0.895 32.625 31.700 0.050 0.000 0.979 188 G N 1.221 110.076 108.800 0.092 0.000 3.086 188 G HA2 0.158 4.118 3.960 0.000 0.000 0.159 188 G HA3 0.158 4.118 3.960 0.000 0.000 0.159 188 G C -0.913 174.118 174.900 0.219 0.000 1.654 188 G CA -0.236 44.948 45.100 0.139 0.000 1.078 188 G HN 0.446 nan 8.290 nan 0.000 0.558 189 F N 1.715 121.708 119.950 0.070 0.000 2.439 189 F HA 0.509 5.036 4.527 0.000 0.000 0.356 189 F C -0.108 175.841 175.800 0.248 0.000 1.161 189 F CA -1.127 56.947 58.000 0.124 0.000 1.151 189 F CB 0.190 39.201 39.000 0.018 0.000 1.222 189 F HN -0.016 nan 8.300 nan 0.000 0.558 190 V N 5.916 125.830 119.914 -0.002 0.000 2.483 190 V HA 0.188 4.308 4.120 0.000 0.000 0.295 190 V C 0.223 176.069 176.094 -0.412 0.000 1.035 190 V CA -1.126 61.102 62.300 -0.121 0.000 0.896 190 V CB 1.680 33.469 31.823 -0.056 0.000 0.986 190 V HN 0.568 nan 8.190 nan 0.000 0.447 191 E N 3.472 123.254 120.200 -0.696 0.000 1.881 191 E HA 0.235 4.585 4.350 0.000 0.000 0.264 191 E C -0.070 176.215 176.600 -0.524 0.000 1.243 191 E CA -0.000 55.720 56.400 -1.132 0.000 0.965 191 E CB 0.168 29.173 29.700 -1.159 0.000 1.055 191 E HN 0.942 nan 8.360 nan 0.000 0.412 192 T N 0.340 114.666 114.554 -0.380 0.000 2.812 192 T HA 0.368 4.718 4.350 0.000 0.000 0.294 192 T C -2.186 172.438 174.700 -0.126 0.000 1.159 192 T CA -1.614 60.370 62.100 -0.194 0.000 1.008 192 T CB 1.429 70.229 68.868 -0.113 0.000 1.289 192 T HN -0.057 nan 8.240 nan 0.000 0.514 193 P HA -0.102 nan 4.420 nan 0.000 0.215 193 P C 1.806 179.106 177.300 -0.000 0.000 1.157 193 P CA 1.204 64.287 63.100 -0.029 0.000 0.874 193 P CB -0.082 31.605 31.700 -0.023 0.000 0.790 194 M N -0.958 118.641 119.600 -0.001 0.000 2.195 194 M HA -0.212 4.268 4.480 0.000 0.000 0.260 194 M C 1.830 178.164 176.300 0.058 0.000 1.066 194 M CA 2.181 57.492 55.300 0.018 0.000 1.089 194 M CB -0.357 32.251 32.600 0.013 0.000 1.377 194 M HN -0.100 nan 8.290 nan 0.000 0.411 195 A N -0.262 122.600 122.820 0.069 0.000 1.968 195 A HA 0.069 4.389 4.320 0.000 0.000 0.217 195 A C 2.242 180.000 177.584 0.290 0.000 1.169 195 A CA 1.415 53.576 52.037 0.207 0.000 0.638 195 A CB -0.907 18.152 19.000 0.098 0.000 0.812 195 A HN 0.620 nan 8.150 nan 0.000 0.446 196 A N -0.679 122.245 122.820 0.174 0.000 1.933 196 A HA -0.101 4.219 4.320 0.000 0.000 0.218 196 A C 2.441 180.110 177.584 0.142 0.000 1.175 196 A CA 2.094 54.235 52.037 0.173 0.000 0.628 196 A CB -0.920 18.135 19.000 0.090 0.000 0.814 196 A HN 0.501 nan 8.150 nan 0.000 0.444 197 S N -0.478 115.282 115.700 0.101 0.000 2.354 197 S HA -0.168 4.302 4.470 0.000 0.000 0.219 197 S C 2.050 176.701 174.600 0.086 0.000 1.035 197 S CA 2.112 60.356 58.200 0.074 0.000 1.037 197 S CB -0.736 62.490 63.200 0.042 0.000 0.956 197 S HN 1.098 nan 8.310 nan 0.000 0.428 198 V N 0.764 120.735 119.914 0.095 0.000 3.078 198 V HA 0.147 4.267 4.120 0.000 0.000 0.265 198 V C 1.951 178.104 176.094 0.099 0.000 1.122 198 V CA 1.645 63.992 62.300 0.077 0.000 1.141 198 V CB -0.901 30.952 31.823 0.049 0.000 0.735 198 V HN 0.404 nan 8.190 nan 0.000 0.498 199 R N 0.581 121.179 120.500 0.164 0.000 2.357 199 R HA 0.056 4.396 4.340 0.000 0.000 0.202 199 R C 0.288 176.667 176.300 0.132 0.000 1.047 199 R CA 0.525 56.720 56.100 0.159 0.000 1.034 199 R CB -0.091 30.366 30.300 0.261 0.000 0.875 199 R HN 0.719 nan 8.270 nan 0.000 0.473 200 E N 0.175 120.446 120.200 0.118 0.000 2.055 200 E HA 0.093 4.443 4.350 0.000 0.000 0.274 200 E C -0.753 175.922 176.600 0.125 0.000 0.949 200 E CA -0.205 56.276 56.400 0.136 0.000 0.775 200 E CB 1.094 30.852 29.700 0.097 0.000 1.097 200 E HN 0.262 nan 8.360 nan 0.000 0.404 211 E N 1.187 121.443 120.200 0.092 0.000 2.072 211 E HA -0.073 4.277 4.350 0.000 0.000 0.190 211 E C 1.412 178.080 176.600 0.113 0.000 0.982 211 E CA 1.752 58.202 56.400 0.082 0.000 0.803 211 E CB -0.062 29.662 29.700 0.040 0.000 0.755 211 E HN 0.738 nan 8.360 nan 0.000 0.453 212 E N -0.524 119.738 120.200 0.103 0.000 2.321 212 E HA 0.178 4.528 4.350 0.000 0.000 0.189 212 E C 1.115 177.771 176.600 0.094 0.000 1.125 212 E CA 0.524 56.995 56.400 0.118 0.000 1.005 212 E CB 0.277 30.027 29.700 0.082 0.000 1.140 212 E HN 0.244 nan 8.360 nan 0.000 0.457 213 A N 0.401 123.280 122.820 0.097 0.000 2.014 213 A HA -0.058 4.262 4.320 0.000 0.000 0.218 213 A C 1.767 179.365 177.584 0.023 0.000 1.163 213 A CA 0.752 52.801 52.037 0.020 0.000 0.652 213 A CB -0.740 18.273 19.000 0.021 0.000 0.808 213 A HN 0.533 nan 8.150 nan 0.000 0.449 214 F N 1.410 121.341 119.950 -0.031 0.000 2.091 214 F HA -0.238 4.289 4.527 0.000 0.000 0.299 214 F C 1.814 177.558 175.800 -0.094 0.000 1.103 214 F CA 2.297 60.275 58.000 -0.037 0.000 1.228 214 F CB -0.096 38.932 39.000 0.046 0.000 0.984 214 F HN 0.274 nan 8.300 nan 0.000 0.477 215 D N -0.264 120.190 120.400 0.091 0.000 2.219 215 D HA -0.166 4.474 4.640 0.000 0.000 0.205 215 D C 2.275 178.492 176.300 -0.139 0.000 0.970 215 D CA 0.905 54.899 54.000 -0.010 0.000 0.851 215 D CB -0.292 40.558 40.800 0.083 0.000 0.943 215 D HN 0.352 nan 8.370 nan 0.000 0.488 216 R N 0.295 120.704 120.500 -0.152 0.000 2.093 216 R HA 0.021 4.361 4.340 0.000 0.000 0.224 216 R C 2.416 178.553 176.300 -0.272 0.000 1.101 216 R CA 0.417 56.411 56.100 -0.177 0.000 0.979 216 R CB 0.028 30.236 30.300 -0.154 0.000 0.877 216 R HN 0.083 nan 8.270 nan 0.000 0.441 217 I N 0.099 120.425 120.570 -0.406 0.000 2.133 217 I HA -0.241 3.929 4.170 0.000 0.000 0.238 217 I C 2.238 178.014 176.117 -0.569 0.000 1.074 217 I CA 1.755 62.695 61.300 -0.600 0.000 1.342 217 I CB -0.429 36.956 38.000 -1.025 0.000 1.053 217 I HN 0.312 nan 8.210 nan 0.000 0.404 218 T N -0.919 113.258 114.554 -0.628 0.000 3.077 218 T HA 0.004 4.354 4.350 0.000 0.000 0.269 218 T C 1.594 176.142 174.700 -0.254 0.000 1.146 218 T CA 0.870 62.700 62.100 -0.451 0.000 1.091 218 T CB -0.228 68.294 68.868 -0.576 0.000 0.892 218 T HN 0.350 nan 8.240 nan 0.000 0.533 219 A N 1.385 124.068 122.820 -0.229 0.000 2.081 219 A HA 0.284 4.604 4.320 0.000 0.000 0.214 219 A C 2.476 179.983 177.584 -0.129 0.000 1.158 219 A CA 0.078 52.030 52.037 -0.141 0.000 0.724 219 A CB -0.246 18.686 19.000 -0.113 0.000 0.826 219 A HN 0.498 nan 8.150 nan 0.000 0.463 220 R N -0.482 119.917 120.500 -0.169 0.000 2.153 220 R HA 0.075 4.415 4.340 0.000 0.000 0.218 220 R C -0.085 176.149 176.300 -0.110 0.000 1.072 220 R CA 0.452 56.469 56.100 -0.139 0.000 0.990 220 R CB -0.175 30.024 30.300 -0.170 0.000 0.889 220 R HN 0.286 nan 8.270 nan 0.000 0.452 221 V N 3.288 123.127 119.914 -0.125 0.000 2.470 221 V HA 0.048 4.168 4.120 0.000 0.000 0.276 221 V C -1.532 174.536 176.094 -0.043 0.000 1.040 221 V CA -1.065 61.195 62.300 -0.067 0.000 1.008 221 V CB 1.300 33.100 31.823 -0.039 0.000 0.990 221 V HN 0.029 nan 8.190 nan 0.000 0.477 222 P HA -0.165 nan 4.420 nan 0.000 0.216 222 P C 1.558 178.853 177.300 -0.008 0.000 1.150 222 P CA 1.305 64.396 63.100 -0.016 0.000 0.837 222 P CB 0.044 31.741 31.700 -0.006 0.000 0.786 223 I N -5.020 115.551 120.570 0.002 0.000 3.176 223 I HA 0.199 4.369 4.170 0.000 0.000 0.275 223 I C 1.214 177.336 176.117 0.008 0.000 1.298 223 I CA 0.861 62.167 61.300 0.010 0.000 1.445 223 I CB -1.227 36.787 38.000 0.023 0.000 1.075 223 I HN 0.054 nan 8.210 nan 0.000 0.482 224 G N 2.497 111.291 108.800 -0.011 0.000 2.160 224 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 224 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 224 G C 0.179 175.068 174.900 -0.018 0.000 1.022 224 G CA 0.396 45.480 45.100 -0.027 0.000 0.741 224 G HN 0.935 nan 8.290 nan 0.000 0.508 225 R N -2.696 117.803 120.500 -0.000 0.000 2.728 225 R HA 0.590 4.930 4.340 0.000 0.000 0.274 225 R C -0.672 175.690 176.300 0.104 0.000 1.030 225 R CA -1.289 54.840 56.100 0.049 0.000 0.876 225 R CB 0.618 30.981 30.300 0.105 0.000 1.259 225 R HN 0.081 nan 8.270 nan 0.000 0.468 226 Y N 0.564 120.914 120.300 0.082 0.000 2.550 226 Y HA 0.151 4.701 4.550 0.000 0.000 0.343 226 Y C 0.762 176.642 175.900 -0.034 0.000 1.245 226 Y CA 0.152 58.215 58.100 -0.061 0.000 1.462 226 Y CB 0.839 39.179 38.460 -0.200 0.000 1.340 226 Y HN 0.263 nan 8.280 nan 0.000 0.604 227 V N 4.086 124.096 119.914 0.159 0.000 2.686 227 V HA 0.077 4.197 4.120 0.000 0.000 0.295 227 V C 0.031 176.127 176.094 0.003 0.000 1.055 227 V CA -0.917 61.427 62.300 0.073 0.000 1.050 227 V CB 0.946 32.805 31.823 0.060 0.000 0.984 227 V HN 0.572 nan 8.190 nan 0.000 0.482 228 Q N 4.743 124.538 119.800 -0.008 0.000 2.235 228 Q HA 0.280 4.620 4.340 0.000 0.000 0.250 228 Q C -1.703 174.267 176.000 -0.050 0.000 0.909 228 Q CA -2.185 53.589 55.803 -0.049 0.000 0.910 228 Q CB 1.244 29.965 28.738 -0.028 0.000 1.223 228 Q HN 0.377 nan 8.270 nan 0.000 0.432 229 P HA -0.201 nan 4.420 nan 0.000 0.217 229 P C 1.238 178.520 177.300 -0.030 0.000 1.148 229 P CA 1.701 64.769 63.100 -0.052 0.000 0.828 229 P CB 0.248 31.909 31.700 -0.065 0.000 0.783 230 S N -0.647 115.036 115.700 -0.029 0.000 2.423 230 S HA -0.162 4.308 4.470 0.000 0.000 0.231 230 S C 1.809 176.405 174.600 -0.007 0.000 1.014 230 S CA 0.986 59.176 58.200 -0.017 0.000 0.965 230 S CB -1.055 62.135 63.200 -0.017 0.000 0.785 230 S HN 0.248 nan 8.310 nan 0.000 0.495 231 E N 0.913 121.110 120.200 -0.005 0.000 2.106 231 E HA -0.048 4.302 4.350 0.000 0.000 0.192 231 E C 2.068 178.673 176.600 0.009 0.000 0.984 231 E CA 1.172 57.574 56.400 0.003 0.000 0.806 231 E CB -0.318 29.385 29.700 0.006 0.000 0.750 231 E HN 0.430 nan 8.360 nan 0.000 0.458 232 V N 1.411 121.329 119.914 0.006 0.000 2.358 232 V HA -0.228 3.892 4.120 0.000 0.000 0.246 232 V C 2.339 178.443 176.094 0.016 0.000 1.047 232 V CA 1.786 64.093 62.300 0.012 0.000 1.035 232 V CB -0.647 31.181 31.823 0.008 0.000 0.658 232 V HN 0.305 nan 8.190 nan 0.000 0.452 233 A N -0.397 122.428 122.820 0.009 0.000 1.972 233 A HA -0.226 4.094 4.320 0.000 0.000 0.219 233 A C 2.130 179.727 177.584 0.022 0.000 1.169 233 A CA 1.873 53.916 52.037 0.011 0.000 0.635 233 A CB -0.429 18.571 19.000 -0.001 0.000 0.810 233 A HN 0.547 nan 8.150 nan 0.000 0.446 234 E N -0.884 119.330 120.200 0.024 0.000 2.072 234 E HA -0.169 4.181 4.350 0.000 0.000 0.191 234 E C 1.978 178.622 176.600 0.072 0.000 0.985 234 E CA 1.496 57.919 56.400 0.037 0.000 0.801 234 E CB -0.309 29.405 29.700 0.023 0.000 0.750 234 E HN 0.696 nan 8.360 nan 0.000 0.452 235 M N -0.240 119.400 119.600 0.067 0.000 2.108 235 M HA -0.184 4.296 4.480 0.000 0.000 0.261 235 M C 1.732 178.111 176.300 0.133 0.000 1.066 235 M CA 1.428 56.796 55.300 0.113 0.000 1.107 235 M CB -0.018 32.628 32.600 0.075 0.000 1.356 235 M HN 0.028 nan 8.290 nan 0.000 0.406 236 V N 0.849 120.805 119.914 0.070 0.000 2.427 236 V HA -0.205 3.915 4.120 0.000 0.000 0.248 236 V C 2.718 178.828 176.094 0.026 0.000 1.051 236 V CA 1.778 64.101 62.300 0.038 0.000 1.048 236 V CB -1.614 30.221 31.823 0.020 0.000 0.666 236 V HN 0.687 nan 8.190 nan 0.000 0.456 237 A N -0.594 122.253 122.820 0.045 0.000 1.930 237 A HA -0.244 4.076 4.320 0.000 0.000 0.217 237 A C 2.163 179.778 177.584 0.052 0.000 1.175 237 A CA 1.908 53.965 52.037 0.033 0.000 0.627 237 A CB -0.738 18.284 19.000 0.038 0.000 0.815 237 A HN 0.653 nan 8.150 nan 0.000 0.443 238 Y N 0.733 121.028 120.300 -0.008 0.000 2.097 238 Y HA -0.194 4.356 4.550 0.000 0.000 0.282 238 Y C 1.845 177.741 175.900 -0.007 0.000 1.152 238 Y CA 1.937 60.033 58.100 -0.007 0.000 1.136 238 Y CB -0.510 37.946 38.460 -0.006 0.000 0.975 238 Y HN 0.196 nan 8.280 nan 0.000 0.498 239 L N 0.201 121.212 121.223 -0.353 0.000 2.131 239 L HA -0.160 4.180 4.340 0.000 0.000 0.210 239 L C 2.373 179.073 176.870 -0.283 0.000 1.092 239 L CA 1.627 56.214 54.840 -0.422 0.000 0.759 239 L CB -0.665 41.305 42.059 -0.148 0.000 0.903 239 L HN 0.494 nan 8.230 nan 0.000 0.435 240 I N -2.566 117.901 120.570 -0.172 0.000 3.059 240 I HA 0.192 4.362 4.170 0.000 0.000 0.270 240 I C 1.370 177.418 176.117 -0.115 0.000 1.238 240 I CA -0.004 61.227 61.300 -0.114 0.000 1.478 240 I CB -0.851 37.111 38.000 -0.063 0.000 1.097 240 I HN -0.056 nan 8.210 nan 0.000 0.455 241 G N 2.244 110.960 108.800 -0.141 0.000 2.544 241 G HA2 0.290 4.250 3.960 0.000 0.000 0.242 241 G HA3 0.290 4.250 3.960 0.000 0.000 0.242 241 G C -1.522 173.311 174.900 -0.112 0.000 1.247 241 G CA -0.623 44.414 45.100 -0.105 0.000 0.840 241 G HN 0.191 nan 8.290 nan 0.000 0.578 242 P HA -0.031 nan 4.420 nan 0.000 0.225 242 P C 1.774 179.044 177.300 -0.051 0.000 1.156 242 P CA 1.083 64.150 63.100 -0.056 0.000 0.787 242 P CB 0.125 31.804 31.700 -0.033 0.000 0.802 243 G N 0.477 109.255 108.800 -0.036 0.000 2.535 243 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 243 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 243 G C 1.314 176.195 174.900 -0.032 0.000 1.122 243 G CA 0.659 45.757 45.100 -0.003 0.000 0.769 243 G HN 0.425 nan 8.290 nan 0.000 0.549 244 A N -0.068 122.655 122.820 -0.161 0.000 2.500 244 A HA 0.726 5.046 4.320 0.000 0.000 0.267 244 A C 2.174 179.666 177.584 -0.154 0.000 1.290 244 A CA 0.973 52.852 52.037 -0.263 0.000 0.928 244 A CB 0.015 18.576 19.000 -0.732 0.000 1.066 244 A HN 0.468 nan 8.150 nan 0.000 0.516 245 A N -0.027 122.736 122.820 -0.094 0.000 2.084 245 A HA 0.086 4.406 4.320 0.000 0.000 0.221 245 A C 2.095 179.654 177.584 -0.041 0.000 1.161 245 A CA 1.856 53.855 52.037 -0.063 0.000 0.653 245 A CB -0.395 18.579 19.000 -0.042 0.000 0.802 245 A HN 1.138 nan 8.150 nan 0.000 0.457 246 A N -1.014 121.790 122.820 -0.026 0.000 2.218 246 A HA 0.434 4.754 4.320 0.000 0.000 0.209 246 A C 0.569 178.153 177.584 -0.000 0.000 1.168 246 A CA 0.272 52.305 52.037 -0.006 0.000 0.804 246 A CB -0.040 18.966 19.000 0.011 0.000 0.834 246 A HN 0.272 nan 8.150 nan 0.000 0.482 247 V N 0.987 120.894 119.914 -0.012 0.000 2.334 247 V HA 0.491 4.611 4.120 0.000 0.000 0.267 247 V C 0.121 176.201 176.094 -0.023 0.000 1.040 247 V CA 0.062 62.363 62.300 0.001 0.000 0.866 247 V CB 0.555 32.389 31.823 0.017 0.000 1.019 247 V HN 0.320 nan 8.190 nan 0.000 0.468 248 T N 3.335 117.880 114.554 -0.015 0.000 2.883 248 T HA 0.609 4.959 4.350 0.000 0.000 0.301 248 T C 0.388 175.077 174.700 -0.019 0.000 1.158 248 T CA 0.589 62.675 62.100 -0.024 0.000 1.007 248 T CB 1.614 70.463 68.868 -0.031 0.000 1.186 248 T HN 1.747 nan 8.240 nan 0.000 0.499 249 A N 2.075 124.878 122.820 -0.028 0.000 2.847 249 A HA -0.113 4.207 4.320 0.000 0.000 0.263 249 A C 0.242 177.819 177.584 -0.012 0.000 1.391 249 A CA 1.148 53.168 52.037 -0.028 0.000 0.866 249 A CB -1.962 17.021 19.000 -0.028 0.000 1.057 249 A HN 0.666 nan 8.150 nan 0.000 0.673 250 Q N -1.004 118.794 119.800 -0.005 0.000 2.248 250 Q HA 0.732 5.072 4.340 0.000 0.000 0.263 250 Q C -0.102 175.897 176.000 -0.001 0.000 1.007 250 Q CA 0.248 56.054 55.803 0.005 0.000 0.877 250 Q CB 1.851 30.600 28.738 0.019 0.000 1.315 250 Q HN 1.226 nan 8.270 nan 0.000 0.454 251 A N 2.341 125.155 122.820 -0.011 0.000 2.293 251 A HA 0.579 4.899 4.320 0.000 0.000 0.312 251 A C -0.982 176.580 177.584 -0.037 0.000 1.309 251 A CA -0.521 51.496 52.037 -0.032 0.000 0.839 251 A CB 0.162 19.123 19.000 -0.066 0.000 1.155 251 A HN 0.466 nan 8.150 nan 0.000 0.501 252 L N 2.745 123.960 121.223 -0.015 0.000 2.295 252 L HA 0.384 4.724 4.340 0.000 0.000 0.285 252 L C -0.167 176.690 176.870 -0.023 0.000 1.035 252 L CA -0.343 54.493 54.840 -0.006 0.000 0.806 252 L CB 1.139 43.221 42.059 0.037 0.000 1.214 252 L HN 0.561 nan 8.230 nan 0.000 0.426 253 N N 2.231 120.910 118.700 -0.036 0.000 2.455 253 N HA 0.354 5.094 4.740 0.000 0.000 0.280 253 N C -0.784 174.719 175.510 -0.012 0.000 1.055 253 N CA -0.375 52.653 53.050 -0.036 0.000 0.961 253 N CB 2.156 40.609 38.487 -0.057 0.000 1.121 253 N HN 0.245 nan 8.380 nan 0.000 0.476 254 V N 1.470 121.384 119.914 0.000 0.000 2.225 254 V HA 0.173 4.293 4.120 0.000 0.000 0.264 254 V C 0.645 176.754 176.094 0.025 0.000 1.067 254 V CA -0.675 61.632 62.300 0.012 0.000 0.903 254 V CB -0.244 31.589 31.823 0.017 0.000 1.136 254 V HN 0.953 nan 8.190 nan 0.000 0.456 255 C N -0.615 118.700 119.300 0.025 0.000 3.626 255 C HA 0.606 5.066 4.460 0.000 0.000 0.276 255 C C 1.526 176.544 174.990 0.047 0.000 1.694 255 C CA -0.216 58.827 59.018 0.042 0.000 1.785 255 C CB -0.393 27.362 27.740 0.025 0.000 3.152 255 C HN 1.163 nan 8.230 nan 0.000 0.571 256 G N 1.055 109.878 108.800 0.038 0.000 2.258 256 G HA2 0.237 4.197 3.960 0.000 0.000 0.274 256 G HA3 0.237 4.197 3.960 0.000 0.000 0.274 256 G C 1.327 176.240 174.900 0.022 0.000 1.021 256 G CA 1.064 46.184 45.100 0.034 0.000 0.798 256 G HN 2.382 nan 8.290 nan 0.000 0.507 257 G N -2.080 106.730 108.800 0.016 0.000 2.175 257 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 257 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 257 G C 1.133 176.041 174.900 0.012 0.000 0.982 257 G CA 0.775 45.882 45.100 0.011 0.000 0.641 257 G HN 1.370 nan 8.290 nan 0.000 0.527 258 L N 1.397 122.629 121.223 0.015 0.000 2.083 258 L HA 0.354 4.694 4.340 0.000 0.000 0.209 258 L C 1.951 178.832 176.870 0.019 0.000 1.083 258 L CA 2.374 57.223 54.840 0.014 0.000 0.752 258 L CB -0.534 41.538 42.059 0.023 0.000 0.899 258 L HN 0.518 nan 8.230 nan 0.000 0.433 259 G N -1.561 107.245 108.800 0.011 0.000 2.377 259 G HA2 0.253 4.213 3.960 0.000 0.000 0.299 259 G HA3 0.253 4.213 3.960 0.000 0.000 0.299 259 G C 0.089 175.009 174.900 0.033 0.000 1.150 259 G CA -0.346 44.757 45.100 0.005 0.000 0.847 259 G HN 0.360 nan 8.290 nan 0.000 0.501 260 N N -0.435 118.322 118.700 0.095 0.000 2.280 260 N HA 0.217 4.957 4.740 0.000 0.000 0.192 260 N C -0.408 175.246 175.510 0.240 0.000 1.109 260 N CA 0.084 53.219 53.050 0.142 0.000 0.855 260 N CB 0.351 38.926 38.487 0.147 0.000 0.974 260 N HN 0.708 nan 8.380 nan 0.000 0.482 261 Y N 0.000 120.304 120.300 0.007 0.000 2.660 261 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 261 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 261 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758