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 3hin_1_A DATA FIRST_RESID 9 DATA SEQUENCE AATIADPSTL VVDTVGPVLT IGLNRPKKRN ALNDGLMAAL KDCLTDIPDQ DATA SEQUENCE IRAVVIHGIG DHFSAGLDLS ELRERDATEG LVHSQTWHRV FDKIQYCRVP DATA SEQUENCE VIAALKGAVI GGGLELACAA HIRVAEASAY YALPEGSRGI FVGGGGSVRL DATA SEQUENCE PRLIGVARMA DMMLTGRVYS AAEGVVHGFS QYLIENGSAY DKALELGNRV DATA SEQUENCE AQNAPLTNFA VLQALPMIAE ANPQTGLLME SLMATVAQSD QEAKTRIRAF DATA SEQUENCE LDHKTAKV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.596 177.584 0.020 0.000 1.274 9 A CA 0.000 52.048 52.037 0.018 0.000 0.836 9 A CB 0.000 19.011 19.000 0.018 0.000 0.831 10 A N -0.293 122.542 122.820 0.025 0.000 2.435 10 A HA 0.263 4.583 4.320 0.000 0.000 0.686 10 A C 0.191 177.792 177.584 0.029 0.000 0.139 10 A CA 0.815 52.868 52.037 0.026 0.000 0.030 10 A CB -2.047 16.963 19.000 0.017 0.000 3.973 10 A HN 1.930 nan 8.150 nan 0.000 0.548 11 T N 2.478 117.053 114.554 0.035 0.000 2.889 11 T HA 0.621 4.971 4.350 0.000 0.000 0.291 11 T C 0.513 175.224 174.700 0.019 0.000 0.995 11 T CA -0.758 61.365 62.100 0.038 0.000 1.092 11 T CB 0.872 69.780 68.868 0.066 0.000 0.954 11 T HN 0.765 nan 8.240 nan 0.000 0.506 12 I N 2.054 122.634 120.570 0.017 0.000 2.474 12 I HA 0.339 4.509 4.170 0.000 0.000 0.287 12 I C 1.149 177.266 176.117 -0.000 0.000 1.048 12 I CA -0.931 60.373 61.300 0.007 0.000 1.383 12 I CB 0.161 38.165 38.000 0.007 0.000 1.412 12 I HN 0.894 nan 8.210 nan 0.000 0.531 13 A N 4.938 127.753 122.820 -0.008 0.000 2.498 13 A HA 0.045 4.365 4.320 0.000 0.000 0.239 13 A C 0.238 177.813 177.584 -0.014 0.000 1.068 13 A CA -0.066 51.960 52.037 -0.018 0.000 0.766 13 A CB -0.120 18.867 19.000 -0.020 0.000 1.003 13 A HN 0.710 nan 8.150 nan 0.000 0.497 14 D N 2.716 123.105 120.400 -0.019 0.000 2.485 14 D HA 0.298 4.938 4.640 0.000 0.000 0.256 14 D C -1.588 174.698 176.300 -0.024 0.000 1.141 14 D CA -1.996 51.994 54.000 -0.017 0.000 0.942 14 D CB 0.823 41.615 40.800 -0.013 0.000 1.003 14 D HN 0.213 nan 8.370 nan 0.000 0.507 15 P HA -0.141 nan 4.420 nan 0.000 0.228 15 P C 1.110 178.397 177.300 -0.022 0.000 1.151 15 P CA 0.614 63.701 63.100 -0.021 0.000 0.770 15 P CB 0.103 31.795 31.700 -0.013 0.000 0.786 16 S N -0.671 115.017 115.700 -0.020 0.000 2.522 16 S HA -0.062 4.408 4.470 0.000 0.000 0.227 16 S C 1.622 176.205 174.600 -0.029 0.000 0.986 16 S CA 1.211 59.399 58.200 -0.020 0.000 0.929 16 S CB -1.690 61.501 63.200 -0.015 0.000 0.769 16 S HN 0.297 nan 8.310 nan 0.000 0.529 17 T N -0.082 114.450 114.554 -0.035 0.000 3.169 17 T HA 0.451 4.801 4.350 0.000 0.000 0.250 17 T C 0.235 174.896 174.700 -0.066 0.000 1.111 17 T CA -0.304 61.767 62.100 -0.048 0.000 1.010 17 T CB -0.513 68.325 68.868 -0.050 0.000 0.984 17 T HN 0.374 nan 8.240 nan 0.000 0.537 18 L N 0.466 121.654 121.223 -0.058 0.000 2.409 18 L HA 0.661 5.001 4.340 0.000 0.000 0.262 18 L C -1.231 175.608 176.870 -0.051 0.000 0.992 18 L CA -1.407 53.391 54.840 -0.069 0.000 0.817 18 L CB 2.831 44.857 42.059 -0.055 0.000 1.350 18 L HN -0.156 nan 8.230 nan 0.000 0.411 19 V N 3.024 122.903 119.914 -0.058 0.000 2.376 19 V HA 0.389 4.509 4.120 0.000 0.000 0.287 19 V C -0.384 175.723 176.094 0.021 0.000 1.015 19 V CA -0.551 61.737 62.300 -0.020 0.000 0.834 19 V CB 2.034 33.843 31.823 -0.023 0.000 1.001 19 V HN 0.398 nan 8.190 nan 0.000 0.428 20 V N 4.278 124.212 119.914 0.033 0.000 2.384 20 V HA 0.597 4.717 4.120 0.000 0.000 0.287 20 V C -0.397 175.735 176.094 0.064 0.000 1.020 20 V CA -0.273 62.061 62.300 0.056 0.000 0.850 20 V CB 1.746 33.590 31.823 0.034 0.000 0.987 20 V HN 0.854 nan 8.190 nan 0.000 0.436 21 D N 2.140 122.595 120.400 0.090 0.000 2.614 21 D HA 0.615 5.255 4.640 0.000 0.000 0.264 21 D C -0.868 175.474 176.300 0.069 0.000 1.092 21 D CA -0.283 53.761 54.000 0.073 0.000 1.071 21 D CB 2.736 43.585 40.800 0.081 0.000 1.443 21 D HN 0.456 nan 8.370 nan 0.000 0.528 22 T N 0.513 115.099 114.554 0.053 0.000 2.906 22 T HA 0.432 4.782 4.350 0.000 0.000 0.302 22 T C -0.916 173.806 174.700 0.037 0.000 1.002 22 T CA -0.458 61.667 62.100 0.042 0.000 0.988 22 T CB 1.007 69.894 68.868 0.032 0.000 0.972 22 T HN 0.114 nan 8.240 nan 0.000 0.447 23 V N 3.834 123.768 119.914 0.033 0.000 2.313 23 V HA 0.682 4.802 4.120 0.000 0.000 0.278 23 V C 1.223 177.321 176.094 0.006 0.000 1.017 23 V CA 0.105 62.419 62.300 0.023 0.000 0.823 23 V CB 0.209 32.050 31.823 0.029 0.000 1.010 23 V HN 1.205 nan 8.190 nan 0.000 0.443 24 G N 7.335 116.138 108.800 0.006 0.000 2.622 24 G HA2 -0.230 3.730 3.960 0.000 0.000 0.307 24 G HA3 -0.230 3.730 3.960 0.000 0.000 0.307 24 G C -1.124 173.778 174.900 0.003 0.000 1.226 24 G CA 0.467 45.568 45.100 0.001 0.000 0.997 24 G HN 0.658 nan 8.290 nan 0.000 0.551 25 P HA 0.402 nan 4.420 nan 0.000 0.263 25 P C -0.235 177.068 177.300 0.004 0.000 1.448 25 P CA 0.116 63.218 63.100 0.003 0.000 0.983 25 P CB 0.391 32.091 31.700 0.001 0.000 1.481 26 V N 1.961 121.875 119.914 -0.000 0.000 2.347 26 V HA 0.199 4.319 4.120 0.000 0.000 0.280 26 V C 0.362 176.468 176.094 0.020 0.000 1.021 26 V CA -0.962 61.338 62.300 -0.000 0.000 0.847 26 V CB 1.634 33.438 31.823 -0.031 0.000 0.990 26 V HN -0.019 nan 8.190 nan 0.000 0.444 27 L N 6.552 127.796 121.223 0.034 0.000 2.385 27 L HA 0.460 4.800 4.340 0.000 0.000 0.281 27 L C 0.738 177.655 176.870 0.078 0.000 1.106 27 L CA 0.694 55.566 54.840 0.053 0.000 0.856 27 L CB 0.944 43.033 42.059 0.052 0.000 1.186 27 L HN 0.886 nan 8.230 nan 0.000 0.453 28 T N 3.410 118.030 114.554 0.109 0.000 2.829 28 T HA 0.657 5.007 4.350 0.000 0.000 0.282 28 T C -0.116 174.725 174.700 0.236 0.000 0.990 28 T CA -0.568 61.645 62.100 0.189 0.000 1.028 28 T CB 0.919 69.916 68.868 0.215 0.000 0.951 28 T HN 0.453 nan 8.240 nan 0.000 0.460 29 I N 2.796 123.542 120.570 0.294 0.000 2.466 29 I HA 0.439 4.609 4.170 0.000 0.000 0.279 29 I C 0.602 176.708 176.117 -0.020 0.000 1.033 29 I CA -0.926 60.459 61.300 0.142 0.000 1.123 29 I CB 1.502 39.555 38.000 0.087 0.000 1.237 29 I HN 0.953 nan 8.210 nan 0.000 0.460 30 G N 6.718 115.387 108.800 -0.219 0.000 2.335 30 G HA2 0.547 4.508 3.960 0.000 0.000 0.314 30 G HA3 0.547 4.508 3.960 0.000 0.000 0.314 30 G C -0.604 174.081 174.900 -0.358 0.000 1.129 30 G CA -0.485 44.195 45.100 -0.700 0.000 0.912 30 G HN 0.249 nan 8.290 nan 0.000 0.443 31 L N 2.253 123.264 121.223 -0.353 0.000 2.410 31 L HA 0.222 4.562 4.340 0.000 0.000 0.273 31 L C 0.557 177.304 176.870 -0.204 0.000 1.144 31 L CA -0.178 54.504 54.840 -0.263 0.000 0.863 31 L CB 0.969 42.818 42.059 -0.350 0.000 1.140 31 L HN 0.607 nan 8.230 nan 0.000 0.463 32 N N 3.151 121.765 118.700 -0.142 0.000 2.679 32 N HA 0.238 4.979 4.740 0.000 0.000 0.302 32 N C -0.582 174.887 175.510 -0.069 0.000 1.941 32 N CA -0.251 52.739 53.050 -0.100 0.000 0.875 32 N CB 0.247 38.682 38.487 -0.086 0.000 1.278 32 N HN 0.454 nan 8.380 nan 0.000 0.490 33 R N 0.876 121.337 120.500 -0.065 0.000 2.835 33 R HA 0.277 4.617 4.340 0.000 0.000 0.290 33 R C -1.816 174.469 176.300 -0.024 0.000 1.410 33 R CA -1.281 54.796 56.100 -0.039 0.000 1.590 33 R CB 1.113 31.391 30.300 -0.036 0.000 1.288 33 R HN 0.251 nan 8.270 nan 0.000 0.637 34 P HA -0.173 nan 4.420 nan 0.000 0.220 34 P C 0.511 177.825 177.300 0.023 0.000 1.148 34 P CA 1.115 64.221 63.100 0.009 0.000 0.803 34 P CB 0.322 32.026 31.700 0.006 0.000 0.782 35 K N 0.598 121.004 120.400 0.009 0.000 2.211 35 K HA -0.074 4.246 4.320 0.000 0.000 0.203 35 K C 1.335 177.938 176.600 0.006 0.000 1.050 35 K CA 0.949 57.242 56.287 0.011 0.000 0.945 35 K CB -0.064 32.439 32.500 0.005 0.000 0.732 35 K HN 0.359 nan 8.250 nan 0.000 0.451 36 K N 0.410 120.809 120.400 -0.001 0.000 2.861 36 K HA 0.239 4.559 4.320 0.000 0.000 0.210 36 K C -0.668 175.916 176.600 -0.026 0.000 1.112 36 K CA -0.361 55.919 56.287 -0.012 0.000 1.076 36 K CB 0.489 32.985 32.500 -0.006 0.000 0.853 36 K HN -0.037 nan 8.250 nan 0.000 0.463 37 R N 1.629 122.119 120.500 -0.015 0.000 3.516 37 R HA -0.197 4.144 4.340 0.000 0.000 0.271 37 R C -0.737 175.546 176.300 -0.029 0.000 1.098 37 R CA 0.575 56.660 56.100 -0.024 0.000 0.732 37 R CB -2.069 28.099 30.300 -0.220 0.000 1.152 37 R HN 0.558 nan 8.270 nan 0.000 0.455 38 N N -2.696 115.983 118.700 -0.035 0.000 2.741 38 N HA -0.193 4.547 4.740 0.000 0.000 0.250 38 N C 0.030 175.500 175.510 -0.066 0.000 1.115 38 N CA 1.362 54.365 53.050 -0.078 0.000 0.724 38 N CB -1.171 37.230 38.487 -0.142 0.000 1.090 38 N HN 0.683 nan 8.380 nan 0.000 0.558 39 A N 0.403 123.208 122.820 -0.025 0.000 2.580 39 A HA 0.192 4.512 4.320 0.000 0.000 0.244 39 A C 0.917 178.523 177.584 0.036 0.000 1.045 39 A CA 0.211 52.258 52.037 0.017 0.000 0.761 39 A CB 0.078 19.094 19.000 0.026 0.000 0.962 39 A HN 0.350 nan 8.150 nan 0.000 0.512 40 L N 3.272 124.551 121.223 0.094 0.000 2.426 40 L HA 0.307 4.647 4.340 0.000 0.000 0.271 40 L C 0.490 177.503 176.870 0.238 0.000 1.169 40 L CA -0.443 54.464 54.840 0.112 0.000 0.836 40 L CB 0.192 42.348 42.059 0.162 0.000 1.112 40 L HN 0.994 nan 8.230 nan 0.000 0.465 41 N N -0.188 118.606 118.700 0.157 0.000 2.902 41 N HA 0.200 4.940 4.740 0.000 0.000 0.268 41 N C -0.158 175.476 175.510 0.206 0.000 1.450 41 N CA -0.819 52.385 53.050 0.257 0.000 0.819 41 N CB 0.654 39.224 38.487 0.138 0.000 1.540 41 N HN 0.304 nan 8.380 nan 0.000 0.545 42 D N -0.505 120.057 120.400 0.271 0.000 2.178 42 D HA -0.004 4.636 4.640 0.000 0.000 0.201 42 D C 1.614 177.941 176.300 0.044 0.000 0.980 42 D CA 1.884 56.016 54.000 0.221 0.000 0.842 42 D CB -0.582 40.379 40.800 0.268 0.000 0.948 42 D HN 0.787 nan 8.370 nan 0.000 0.472 43 G N 0.772 109.591 108.800 0.031 0.000 2.464 43 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 43 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 43 G C 1.634 176.504 174.900 -0.051 0.000 1.138 43 G CA 0.087 45.182 45.100 -0.008 0.000 0.793 43 G HN 0.288 nan 8.290 nan 0.000 0.539 44 L N -0.207 120.976 121.223 -0.067 0.000 2.044 44 L HA 0.031 4.371 4.340 0.000 0.000 0.205 44 L C 2.763 179.531 176.870 -0.170 0.000 1.075 44 L CA 1.029 55.807 54.840 -0.104 0.000 0.747 44 L CB -0.162 41.837 42.059 -0.100 0.000 0.903 44 L HN 0.054 nan 8.230 nan 0.000 0.435 45 M N 0.116 119.551 119.600 -0.275 0.000 2.108 45 M HA -0.198 4.282 4.480 0.000 0.000 0.261 45 M C 2.511 178.644 176.300 -0.277 0.000 1.066 45 M CA 1.904 56.945 55.300 -0.432 0.000 1.107 45 M CB -1.439 30.630 32.600 -0.886 0.000 1.356 45 M HN 0.513 nan 8.290 nan 0.000 0.406 46 A N 0.113 122.827 122.820 -0.176 0.000 1.898 46 A HA 0.021 4.341 4.320 0.000 0.000 0.216 46 A C 2.439 179.975 177.584 -0.079 0.000 1.181 46 A CA 2.027 54.002 52.037 -0.104 0.000 0.620 46 A CB -0.886 18.082 19.000 -0.053 0.000 0.819 46 A HN 0.483 nan 8.150 nan 0.000 0.442 47 A N -0.438 122.337 122.820 -0.074 0.000 1.902 47 A HA -0.058 4.262 4.320 0.000 0.000 0.217 47 A C 2.122 179.672 177.584 -0.056 0.000 1.181 47 A CA 1.783 53.787 52.037 -0.054 0.000 0.623 47 A CB -0.659 18.310 19.000 -0.051 0.000 0.818 47 A HN 0.641 nan 8.150 nan 0.000 0.443 48 L N 0.117 121.291 121.223 -0.083 0.000 1.989 48 L HA -0.189 4.151 4.340 0.000 0.000 0.211 48 L C 2.325 179.168 176.870 -0.046 0.000 1.071 48 L CA 2.752 57.552 54.840 -0.067 0.000 0.749 48 L CB -0.730 41.270 42.059 -0.099 0.000 0.890 48 L HN 0.488 nan 8.230 nan 0.000 0.431 49 K N -0.844 119.514 120.400 -0.070 0.000 2.074 49 K HA -0.245 4.075 4.320 0.000 0.000 0.209 49 K C 1.812 178.403 176.600 -0.015 0.000 1.048 49 K CA 1.975 58.237 56.287 -0.042 0.000 0.926 49 K CB -0.218 32.243 32.500 -0.064 0.000 0.713 49 K HN 0.392 nan 8.250 nan 0.000 0.444 50 D N 0.370 120.757 120.400 -0.021 0.000 2.116 50 D HA -0.182 4.459 4.640 0.000 0.000 0.193 50 D C 1.982 178.284 176.300 0.003 0.000 0.998 50 D CA 1.296 55.292 54.000 -0.007 0.000 0.836 50 D CB -0.596 40.198 40.800 -0.011 0.000 0.951 50 D HN 0.307 nan 8.370 nan 0.000 0.449 51 C N 0.103 119.404 119.300 0.001 0.000 2.425 51 C HA -0.077 4.383 4.460 0.000 0.000 0.277 51 C C 2.398 177.403 174.990 0.025 0.000 1.280 51 C CA 0.330 59.356 59.018 0.013 0.000 1.744 51 C CB -1.046 26.703 27.740 0.014 0.000 1.989 51 C HN 0.343 nan 8.230 nan 0.000 0.491 52 L N 0.114 121.353 121.223 0.027 0.000 2.627 52 L HA 0.095 4.435 4.340 0.000 0.000 0.232 52 L C 0.420 177.315 176.870 0.043 0.000 1.150 52 L CA 0.375 55.240 54.840 0.041 0.000 0.917 52 L CB -0.851 41.238 42.059 0.050 0.000 1.104 52 L HN 0.209 nan 8.230 nan 0.000 0.445 53 T N -0.082 114.491 114.554 0.032 0.000 2.795 53 T HA 0.195 4.545 4.350 0.000 0.000 0.282 53 T C -0.100 174.619 174.700 0.031 0.000 0.980 53 T CA -0.457 61.662 62.100 0.033 0.000 1.012 53 T CB 1.118 70.000 68.868 0.024 0.000 0.936 53 T HN 0.132 nan 8.240 nan 0.000 0.457 54 D N 1.564 121.985 120.400 0.035 0.000 2.705 54 D HA -0.147 4.493 4.640 0.000 0.000 0.240 54 D C -0.054 176.264 176.300 0.031 0.000 1.137 54 D CA 0.482 54.501 54.000 0.031 0.000 0.677 54 D CB -1.211 39.603 40.800 0.024 0.000 1.049 54 D HN 0.580 nan 8.370 nan 0.000 0.427 55 I N 1.078 121.671 120.570 0.037 0.000 2.587 55 I HA 0.032 4.202 4.170 0.000 0.000 0.284 55 I C -1.283 174.854 176.117 0.033 0.000 1.134 55 I CA -1.230 60.093 61.300 0.037 0.000 1.410 55 I CB 0.121 38.149 38.000 0.046 0.000 1.392 55 I HN -0.144 nan 8.210 nan 0.000 0.545 56 P HA -0.018 nan 4.420 nan 0.000 0.269 56 P C 0.236 177.550 177.300 0.024 0.000 1.217 56 P CA -0.134 62.980 63.100 0.023 0.000 0.783 56 P CB 0.626 32.338 31.700 0.021 0.000 0.898 57 D N 0.747 121.159 120.400 0.020 0.000 2.182 57 D HA -0.167 4.473 4.640 0.000 0.000 0.201 57 D C 1.812 178.123 176.300 0.018 0.000 0.986 57 D CA 1.200 55.211 54.000 0.019 0.000 0.847 57 D CB -0.089 40.720 40.800 0.014 0.000 0.942 57 D HN 0.553 nan 8.370 nan 0.000 0.467 58 Q N 0.266 120.075 119.800 0.016 0.000 2.437 58 Q HA -0.108 4.232 4.340 0.000 0.000 0.210 58 Q C 0.558 176.568 176.000 0.016 0.000 0.972 58 Q CA 0.541 56.353 55.803 0.014 0.000 0.903 58 Q CB 0.096 28.842 28.738 0.013 0.000 0.967 58 Q HN 0.221 nan 8.270 nan 0.000 0.486 59 I N 2.101 122.683 120.570 0.021 0.000 2.365 59 I HA 0.177 4.347 4.170 0.000 0.000 0.291 59 I C 1.110 177.241 176.117 0.024 0.000 1.004 59 I CA -0.241 61.073 61.300 0.023 0.000 1.311 59 I CB 1.337 39.355 38.000 0.030 0.000 1.401 59 I HN 0.164 nan 8.210 nan 0.000 0.491 60 R N 3.716 124.227 120.500 0.019 0.000 2.509 60 R HA 0.582 4.922 4.340 0.000 0.000 0.297 60 R C -0.149 176.163 176.300 0.019 0.000 0.951 60 R CA -0.100 56.012 56.100 0.019 0.000 1.103 60 R CB 1.143 31.450 30.300 0.012 0.000 1.283 60 R HN 0.693 nan 8.270 nan 0.000 0.534 61 A N 0.248 123.080 122.820 0.021 0.000 2.608 61 A HA 0.587 4.907 4.320 0.000 0.000 0.292 61 A C -1.502 176.101 177.584 0.031 0.000 1.066 61 A CA -0.531 51.521 52.037 0.024 0.000 0.676 61 A CB 1.731 20.733 19.000 0.003 0.000 1.277 61 A HN -0.058 nan 8.150 nan 0.000 0.413 62 V N 0.939 120.879 119.914 0.044 0.000 2.531 62 V HA 0.549 4.669 4.120 0.000 0.000 0.301 62 V C -0.609 175.515 176.094 0.049 0.000 1.034 62 V CA -0.604 61.728 62.300 0.054 0.000 0.865 62 V CB 1.573 33.437 31.823 0.067 0.000 0.995 62 V HN 0.741 nan 8.190 nan 0.000 0.424 63 V N 6.410 126.358 119.914 0.056 0.000 2.370 63 V HA 0.498 4.618 4.120 0.000 0.000 0.283 63 V C -0.102 176.114 176.094 0.203 0.000 1.023 63 V CA -0.325 62.018 62.300 0.072 0.000 0.857 63 V CB 1.622 33.426 31.823 -0.032 0.000 0.985 63 V HN 0.678 nan 8.190 nan 0.000 0.443 64 I N 6.185 126.889 120.570 0.223 0.000 2.359 64 I HA 0.594 4.764 4.170 0.000 0.000 0.294 64 I C -0.080 176.328 176.117 0.485 0.000 0.987 64 I CA -0.284 61.199 61.300 0.304 0.000 1.225 64 I CB 1.150 39.297 38.000 0.245 0.000 1.366 64 I HN 0.915 nan 8.210 nan 0.000 0.466 65 H N 2.862 122.106 119.070 0.290 0.000 2.990 65 H HA 0.794 5.350 4.556 0.000 0.000 0.343 65 H C -0.726 174.715 175.328 0.187 0.000 1.270 65 H CA -1.153 55.105 56.048 0.349 0.000 1.118 65 H CB 1.394 31.358 29.762 0.336 0.000 1.861 65 H HN 0.574 nan 8.280 nan 0.000 0.544 66 G N 1.167 110.068 108.800 0.168 0.000 2.379 66 G HA2 0.492 4.452 3.960 0.000 0.000 0.327 66 G HA3 0.492 4.452 3.960 0.000 0.000 0.327 66 G C -0.738 174.134 174.900 -0.046 0.000 1.145 66 G CA -0.811 44.252 45.100 -0.062 0.000 0.905 66 G HN 0.526 nan 8.290 nan 0.000 0.466 67 I N 1.622 122.120 120.570 -0.120 0.000 2.428 67 I HA 0.562 4.733 4.170 0.000 0.000 0.289 67 I C 1.087 177.187 176.117 -0.029 0.000 1.019 67 I CA 0.722 61.982 61.300 -0.066 0.000 1.351 67 I CB 0.258 38.208 38.000 -0.084 0.000 1.412 67 I HN 0.973 nan 8.210 nan 0.000 0.513 68 G N 6.357 115.147 108.800 -0.017 0.000 2.500 68 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 68 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 68 G C 0.012 174.885 174.900 -0.046 0.000 1.283 68 G CA -0.304 44.790 45.100 -0.010 0.000 0.960 68 G HN 0.486 nan 8.290 nan 0.000 0.528 69 D N 0.620 120.955 120.400 -0.108 0.000 2.347 69 D HA 0.132 4.772 4.640 0.000 0.000 0.213 69 D C 0.836 176.832 176.300 -0.506 0.000 0.985 69 D CA 1.145 54.955 54.000 -0.317 0.000 0.879 69 D CB -0.050 40.483 40.800 -0.444 0.000 0.919 69 D HN 0.494 nan 8.370 nan 0.000 0.526 70 H N -1.101 117.988 119.070 0.032 0.000 2.679 70 H HA 0.101 4.657 4.556 0.000 0.000 0.367 70 H C 0.429 175.792 175.328 0.059 0.000 1.162 70 H CA -0.768 55.298 56.048 0.030 0.000 1.181 70 H CB 1.762 31.525 29.762 0.001 0.000 1.693 70 H HN -0.169 nan 8.280 nan 0.000 0.538 71 F N 1.622 121.594 119.950 0.037 0.000 2.025 71 F HA -0.014 4.513 4.527 0.000 0.000 0.291 71 F C 0.691 176.503 175.800 0.020 0.000 1.150 71 F CA 1.204 59.212 58.000 0.012 0.000 1.166 71 F CB 0.350 39.341 39.000 -0.015 0.000 0.995 71 F HN 0.434 nan 8.300 nan 0.000 0.474 72 S N -1.594 114.104 115.700 -0.003 0.000 2.570 72 S HA 0.559 5.029 4.470 0.000 0.000 0.286 72 S C -0.226 174.384 174.600 0.015 0.000 1.143 72 S CA -0.327 57.820 58.200 -0.088 0.000 0.921 72 S CB 0.996 64.066 63.200 -0.218 0.000 1.108 72 S HN 0.547 nan 8.310 nan 0.000 0.456 73 A N 2.941 125.750 122.820 -0.018 0.000 2.302 73 A HA 0.636 4.956 4.320 0.000 0.000 0.219 73 A C 1.529 179.138 177.584 0.043 0.000 1.243 73 A CA 0.914 52.943 52.037 -0.014 0.000 0.856 73 A CB -1.424 17.540 19.000 -0.060 0.000 0.893 73 A HN 2.342 nan 8.150 nan 0.000 0.491 74 G N -0.657 108.190 108.800 0.078 0.000 2.525 74 G HA2 -0.082 3.878 3.960 0.000 0.000 0.248 74 G HA3 -0.082 3.878 3.960 0.000 0.000 0.248 74 G C -0.178 174.817 174.900 0.159 0.000 1.238 74 G CA -0.145 45.042 45.100 0.146 0.000 0.926 74 G HN 1.182 nan 8.290 nan 0.000 0.574 75 L N 1.620 122.946 121.223 0.172 0.000 2.462 75 L HA 0.451 4.791 4.340 0.000 0.000 0.272 75 L C 0.588 177.521 176.870 0.105 0.000 1.166 75 L CA -0.106 54.836 54.840 0.170 0.000 0.880 75 L CB 0.673 42.773 42.059 0.069 0.000 1.142 75 L HN 0.628 nan 8.230 nan 0.000 0.473 76 D N 4.609 125.079 120.400 0.117 0.000 2.368 76 D HA -0.048 4.592 4.640 0.000 0.000 0.268 76 D C 1.064 177.388 176.300 0.040 0.000 1.298 76 D CA 0.414 54.455 54.000 0.069 0.000 0.938 76 D CB 0.488 41.333 40.800 0.074 0.000 1.101 76 D HN 0.627 nan 8.370 nan 0.000 0.509 77 L N 2.747 123.986 121.223 0.026 0.000 2.395 77 L HA -0.097 4.243 4.340 0.000 0.000 0.218 77 L C 2.138 179.012 176.870 0.006 0.000 1.130 77 L CA 0.528 55.376 54.840 0.013 0.000 0.826 77 L CB -0.259 41.807 42.059 0.012 0.000 0.941 77 L HN 0.362 nan 8.230 nan 0.000 0.451 78 S N -1.711 113.994 115.700 0.009 0.000 2.603 78 S HA -0.012 4.458 4.470 0.000 0.000 0.220 78 S C 1.127 175.729 174.600 0.004 0.000 0.967 78 S CA 0.151 58.354 58.200 0.005 0.000 0.920 78 S CB 0.028 63.232 63.200 0.006 0.000 0.773 78 S HN 0.457 nan 8.310 nan 0.000 0.529 79 E N 0.479 120.683 120.200 0.008 0.000 2.812 79 E HA 0.298 4.648 4.350 0.000 0.000 0.211 79 E C -1.067 175.526 176.600 -0.012 0.000 0.986 79 E CA -0.348 56.056 56.400 0.006 0.000 1.119 79 E CB 0.421 30.137 29.700 0.028 0.000 1.046 79 E HN 0.352 nan 8.360 nan 0.000 0.474 80 L N 1.785 122.994 121.223 -0.024 0.000 2.540 80 L HA 0.007 4.347 4.340 0.000 0.000 0.276 80 L C 0.556 177.388 176.870 -0.063 0.000 1.212 80 L CA 1.127 55.935 54.840 -0.053 0.000 0.893 80 L CB 0.084 42.117 42.059 -0.044 0.000 1.138 80 L HN -0.044 nan 8.230 nan 0.000 0.491 81 R N 3.486 123.924 120.500 -0.104 0.000 2.494 81 R HA 0.266 4.606 4.340 0.000 0.000 0.305 81 R C -0.597 175.637 176.300 -0.111 0.000 0.959 81 R CA -0.747 55.292 56.100 -0.103 0.000 0.864 81 R CB 1.289 31.511 30.300 -0.130 0.000 1.159 81 R HN 0.724 nan 8.270 nan 0.000 0.446 82 E N 4.674 124.828 120.200 -0.076 0.000 2.344 82 E HA 0.154 4.504 4.350 0.000 0.000 0.270 82 E C -0.726 175.832 176.600 -0.070 0.000 1.021 82 E CA -0.012 56.349 56.400 -0.064 0.000 0.887 82 E CB 1.171 30.845 29.700 -0.043 0.000 0.997 82 E HN 0.354 nan 8.360 nan 0.000 0.429 83 R N 2.288 122.748 120.500 -0.067 0.000 2.522 83 R HA 0.120 4.460 4.340 0.000 0.000 0.283 83 R C -1.131 175.143 176.300 -0.042 0.000 1.074 83 R CA -0.835 55.226 56.100 -0.065 0.000 0.925 83 R CB 1.430 31.671 30.300 -0.099 0.000 1.205 83 R HN 0.753 nan 8.270 nan 0.000 0.436 84 D N 1.811 122.193 120.400 -0.031 0.000 2.398 84 D HA 0.164 4.804 4.640 0.000 0.000 0.247 84 D C 1.139 177.428 176.300 -0.018 0.000 1.227 84 D CA -0.226 53.761 54.000 -0.021 0.000 0.980 84 D CB 0.614 41.404 40.800 -0.016 0.000 1.106 84 D HN 0.426 nan 8.370 nan 0.000 0.493 85 A N 0.557 123.369 122.820 -0.013 0.000 1.915 85 A HA -0.257 4.063 4.320 0.000 0.000 0.220 85 A C 2.158 179.738 177.584 -0.007 0.000 1.198 85 A CA 2.807 54.839 52.037 -0.009 0.000 0.647 85 A CB -1.535 17.460 19.000 -0.008 0.000 0.825 85 A HN 0.712 nan 8.150 nan 0.000 0.456 86 T N -0.295 114.255 114.554 -0.007 0.000 2.737 86 T HA -0.115 4.235 4.350 0.000 0.000 0.265 86 T C 1.771 176.470 174.700 -0.002 0.000 1.038 86 T CA 1.603 63.700 62.100 -0.004 0.000 1.144 86 T CB -0.300 68.566 68.868 -0.003 0.000 0.866 86 T HN 0.690 nan 8.240 nan 0.000 0.434 87 E N 0.652 120.849 120.200 -0.005 0.000 2.085 87 E HA -0.075 4.275 4.350 0.000 0.000 0.194 87 E C 2.545 179.152 176.600 0.011 0.000 0.994 87 E CA 0.992 57.391 56.400 -0.001 0.000 0.801 87 E CB -0.397 29.293 29.700 -0.017 0.000 0.743 87 E HN 0.527 nan 8.360 nan 0.000 0.453 88 G N 1.241 110.039 108.800 -0.003 0.000 2.443 88 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 88 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 88 G C 1.550 176.455 174.900 0.007 0.000 1.131 88 G CA 0.466 45.570 45.100 0.008 0.000 0.775 88 G HN 0.132 nan 8.290 nan 0.000 0.547 89 L N 0.864 122.084 121.223 -0.005 0.000 1.994 89 L HA 0.000 4.340 4.340 0.000 0.000 0.208 89 L C 2.856 179.705 176.870 -0.035 0.000 1.071 89 L CA 1.572 56.397 54.840 -0.024 0.000 0.745 89 L CB -0.697 41.353 42.059 -0.014 0.000 0.892 89 L HN 0.052 nan 8.230 nan 0.000 0.431 90 V N 0.125 120.036 119.914 -0.005 0.000 2.332 90 V HA -0.356 3.764 4.120 0.000 0.000 0.248 90 V C 2.667 178.768 176.094 0.011 0.000 1.055 90 V CA 2.204 64.506 62.300 0.004 0.000 1.038 90 V CB -1.106 30.731 31.823 0.024 0.000 0.651 90 V HN 0.700 nan 8.190 nan 0.000 0.450 91 H N -0.517 118.511 119.070 -0.070 0.000 2.326 91 H HA -0.145 4.411 4.556 0.000 0.000 0.301 91 H C 2.648 177.886 175.328 -0.150 0.000 1.081 91 H CA 1.804 57.796 56.048 -0.093 0.000 1.334 91 H CB 0.077 29.756 29.762 -0.139 0.000 1.385 91 H HN 0.445 nan 8.280 nan 0.000 0.504 92 S N -0.049 115.502 115.700 -0.248 0.000 2.365 92 S HA -0.186 4.284 4.470 0.000 0.000 0.225 92 S C 2.131 176.487 174.600 -0.406 0.000 1.039 92 S CA 1.487 59.482 58.200 -0.342 0.000 1.033 92 S CB -0.118 62.931 63.200 -0.252 0.000 0.887 92 S HN 0.489 nan 8.310 nan 0.000 0.447 93 Q N 0.313 119.923 119.800 -0.315 0.000 2.061 93 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 93 Q C 2.417 178.374 176.000 -0.072 0.000 0.984 93 Q CA 1.888 57.551 55.803 -0.234 0.000 0.846 93 Q CB -1.427 27.245 28.738 -0.111 0.000 0.902 93 Q HN 0.573 nan 8.270 nan 0.000 0.421 94 T N 0.277 114.803 114.554 -0.047 0.000 2.624 94 T HA -0.211 4.139 4.350 0.000 0.000 0.268 94 T C 1.290 176.025 174.700 0.058 0.000 1.041 94 T CA 1.737 63.849 62.100 0.020 0.000 1.159 94 T CB -0.298 68.600 68.868 0.049 0.000 0.863 94 T HN 0.382 nan 8.240 nan 0.000 0.434 95 W N 1.143 122.252 121.300 -0.318 0.000 2.388 95 W HA 0.044 4.704 4.660 0.000 0.000 0.294 95 W C 2.325 178.676 176.519 -0.280 0.000 1.212 95 W CA 0.289 57.400 57.345 -0.391 0.000 1.271 95 W CB -1.083 28.130 29.460 -0.412 0.000 1.126 95 W HN 0.603 nan 8.180 nan 0.000 0.535 96 H N -0.597 118.473 119.070 0.001 0.000 2.421 96 H HA -0.096 4.460 4.556 0.000 0.000 0.298 96 H C 2.189 177.538 175.328 0.035 0.000 1.087 96 H CA 0.915 56.996 56.048 0.056 0.000 1.330 96 H CB 0.231 30.052 29.762 0.098 0.000 1.388 96 H HN -0.111 nan 8.280 nan 0.000 0.526 97 R N 0.587 121.160 120.500 0.122 0.000 2.115 97 R HA -0.063 4.277 4.340 0.000 0.000 0.230 97 R C 2.358 178.674 176.300 0.026 0.000 1.111 97 R CA 0.461 56.609 56.100 0.079 0.000 0.976 97 R CB -0.624 29.704 30.300 0.047 0.000 0.870 97 R HN 0.213 nan 8.270 nan 0.000 0.445 98 V N 0.771 120.625 119.914 -0.099 0.000 2.295 98 V HA -0.207 3.913 4.120 0.000 0.000 0.246 98 V C 2.094 178.198 176.094 0.017 0.000 1.049 98 V CA 1.590 63.796 62.300 -0.157 0.000 1.024 98 V CB -0.580 30.977 31.823 -0.442 0.000 0.648 98 V HN 0.041 nan 8.190 nan 0.000 0.447 99 F N 0.463 120.413 119.950 -0.000 0.000 2.365 99 F HA -0.064 4.463 4.527 0.000 0.000 0.300 99 F C 2.222 178.016 175.800 -0.010 0.000 1.090 99 F CA 0.597 58.583 58.000 -0.022 0.000 1.408 99 F CB -1.024 37.961 39.000 -0.025 0.000 1.060 99 F HN 0.236 nan 8.300 nan 0.000 0.534 100 D N 0.263 120.807 120.400 0.241 0.000 2.178 100 D HA -0.132 4.508 4.640 0.000 0.000 0.201 100 D C 2.072 178.510 176.300 0.230 0.000 0.980 100 D CA 0.913 55.074 54.000 0.269 0.000 0.842 100 D CB -0.067 40.916 40.800 0.304 0.000 0.948 100 D HN 0.141 nan 8.370 nan 0.000 0.472 101 K N 0.345 120.845 120.400 0.166 0.000 2.365 101 K HA 0.022 4.342 4.320 0.000 0.000 0.199 101 K C 2.133 178.795 176.600 0.104 0.000 1.045 101 K CA 0.167 56.535 56.287 0.134 0.000 0.962 101 K CB 0.197 32.752 32.500 0.091 0.000 0.759 101 K HN 0.335 nan 8.250 nan 0.000 0.469 102 I N 0.490 121.104 120.570 0.074 0.000 2.260 102 I HA -0.215 3.955 4.170 0.000 0.000 0.237 102 I C 2.775 178.821 176.117 -0.119 0.000 1.075 102 I CA 0.780 62.068 61.300 -0.022 0.000 1.376 102 I CB -0.441 37.522 38.000 -0.061 0.000 1.107 102 I HN 0.149 nan 8.210 nan 0.000 0.420 103 Q N 0.948 120.630 119.800 -0.197 0.000 2.096 103 Q HA -0.235 4.105 4.340 0.000 0.000 0.208 103 Q C 1.267 177.107 176.000 -0.268 0.000 0.993 103 Q CA 2.144 57.728 55.803 -0.364 0.000 0.862 103 Q CB -0.105 28.225 28.738 -0.680 0.000 0.915 103 Q HN 0.577 nan 8.270 nan 0.000 0.416 104 Y N -0.892 119.481 120.300 0.123 0.000 2.625 104 Y HA 0.208 4.758 4.550 0.000 0.000 0.285 104 Y C 0.450 176.411 175.900 0.103 0.000 1.168 104 Y CA -1.140 57.017 58.100 0.094 0.000 1.250 104 Y CB 0.269 38.765 38.460 0.059 0.000 1.130 104 Y HN 0.163 nan 8.280 nan 0.000 0.526 105 C N 2.310 121.736 119.300 0.210 0.000 2.665 105 C HA 0.002 4.462 4.460 0.000 0.000 0.416 105 C C 2.306 177.387 174.990 0.152 0.000 1.305 105 C CA -0.130 58.995 59.018 0.178 0.000 1.903 105 C CB 0.184 28.032 27.740 0.181 0.000 2.704 105 C HN 0.850 nan 8.230 nan 0.000 0.629 106 R N 3.295 123.872 120.500 0.127 0.000 2.189 106 R HA 0.079 4.419 4.340 0.000 0.000 0.218 106 R C 0.385 176.734 176.300 0.082 0.000 1.074 106 R CA 1.388 57.557 56.100 0.115 0.000 0.991 106 R CB -0.498 29.869 30.300 0.113 0.000 0.883 106 R HN 0.657 nan 8.270 nan 0.000 0.457 107 V N -3.003 116.958 119.914 0.078 0.000 3.019 107 V HA 0.646 4.766 4.120 0.000 0.000 0.317 107 V C -2.805 173.330 176.094 0.069 0.000 1.094 107 V CA -3.519 58.814 62.300 0.054 0.000 1.000 107 V CB 1.907 33.762 31.823 0.054 0.000 1.060 107 V HN -0.108 nan 8.190 nan 0.000 0.443 108 P HA 0.349 nan 4.420 nan 0.000 0.275 108 P C -0.770 176.664 177.300 0.224 0.000 1.228 108 P CA -0.114 63.057 63.100 0.117 0.000 0.786 108 P CB 1.068 32.789 31.700 0.035 0.000 0.927 109 V N 4.462 124.620 119.914 0.406 0.000 2.417 109 V HA 0.367 4.487 4.120 0.000 0.000 0.291 109 V C 0.383 176.507 176.094 0.050 0.000 1.024 109 V CA -0.423 61.944 62.300 0.112 0.000 0.861 109 V CB 1.111 32.904 31.823 -0.049 0.000 0.985 109 V HN 0.334 nan 8.190 nan 0.000 0.436 110 I N 3.836 124.423 120.570 0.030 0.000 2.433 110 I HA 0.724 4.894 4.170 0.000 0.000 0.292 110 I C 0.331 176.452 176.117 0.007 0.000 1.001 110 I CA -0.341 60.962 61.300 0.005 0.000 1.119 110 I CB 1.899 39.885 38.000 -0.024 0.000 1.289 110 I HN 0.665 nan 8.210 nan 0.000 0.438 111 A N 4.915 127.719 122.820 -0.026 0.000 2.288 111 A HA 0.855 5.175 4.320 0.000 0.000 0.320 111 A C -0.137 177.391 177.584 -0.093 0.000 1.217 111 A CA -0.597 51.415 52.037 -0.042 0.000 0.840 111 A CB 0.825 19.723 19.000 -0.170 0.000 1.179 111 A HN 0.787 nan 8.150 nan 0.000 0.504 112 A N 3.595 126.419 122.820 0.008 0.000 2.279 112 A HA 0.608 4.928 4.320 0.000 0.000 0.306 112 A C -0.292 177.250 177.584 -0.069 0.000 1.300 112 A CA -0.281 51.767 52.037 0.019 0.000 0.925 112 A CB -0.258 18.837 19.000 0.159 0.000 1.152 112 A HN 0.804 nan 8.150 nan 0.000 0.544 113 L N 3.519 124.644 121.223 -0.164 0.000 2.295 113 L HA 0.628 4.968 4.340 0.000 0.000 0.285 113 L C 0.317 177.146 176.870 -0.069 0.000 1.035 113 L CA -0.535 54.153 54.840 -0.253 0.000 0.806 113 L CB 1.360 43.245 42.059 -0.291 0.000 1.214 113 L HN 0.889 nan 8.230 nan 0.000 0.426 114 K N 1.253 121.647 120.400 -0.010 0.000 2.533 114 K HA 0.778 5.099 4.320 0.000 0.000 0.272 114 K C 0.187 176.764 176.600 -0.037 0.000 0.985 114 K CA -0.356 55.922 56.287 -0.016 0.000 0.876 114 K CB 1.790 34.301 32.500 0.018 0.000 1.452 114 K HN 0.584 nan 8.250 nan 0.000 0.439 115 G N 0.944 109.717 108.800 -0.045 0.000 2.594 115 G HA2 -0.263 3.697 3.960 0.000 0.000 0.297 115 G HA3 -0.263 3.697 3.960 0.000 0.000 0.297 115 G C 0.051 174.791 174.900 -0.266 0.000 1.273 115 G CA 0.215 45.328 45.100 0.021 0.000 0.974 115 G HN 1.223 nan 8.290 nan 0.000 0.552 116 A N -0.990 121.771 122.820 -0.100 0.000 2.492 116 A HA 0.533 4.853 4.320 0.000 0.000 0.254 116 A C 0.284 177.685 177.584 -0.306 0.000 1.091 116 A CA 0.720 52.352 52.037 -0.675 0.000 0.768 116 A CB 0.576 19.403 19.000 -0.288 0.000 1.028 116 A HN 1.762 nan 8.150 nan 0.000 0.498 117 V N 5.755 125.432 119.914 -0.395 0.000 2.467 117 V HA 0.315 4.436 4.120 0.000 0.000 0.260 117 V C -0.208 175.907 176.094 0.034 0.000 0.963 117 V CA -0.049 62.231 62.300 -0.034 0.000 0.856 117 V CB -0.368 31.405 31.823 -0.083 0.000 1.087 117 V HN 0.823 nan 8.190 nan 0.000 0.467 118 I N -0.030 120.573 120.570 0.056 0.000 2.730 118 I HA 0.988 5.158 4.170 0.000 0.000 0.298 118 I C 0.721 176.913 176.117 0.124 0.000 1.089 118 I CA 0.007 61.362 61.300 0.093 0.000 1.041 118 I CB 2.186 40.224 38.000 0.064 0.000 1.235 118 I HN 0.649 nan 8.210 nan 0.000 0.423 119 G N 4.017 112.895 108.800 0.131 0.000 2.583 119 G HA2 -0.323 3.637 3.960 0.000 0.000 0.292 119 G HA3 -0.323 3.637 3.960 0.000 0.000 0.292 119 G C 0.808 175.805 174.900 0.161 0.000 1.203 119 G CA 0.683 45.856 45.100 0.122 0.000 0.987 119 G HN 1.556 nan 8.290 nan 0.000 0.554 120 G N 0.321 109.247 108.800 0.210 0.000 2.503 120 G HA2 0.111 4.071 3.960 0.000 0.000 0.221 120 G HA3 0.111 4.071 3.960 0.000 0.000 0.221 120 G C 1.940 177.020 174.900 0.300 0.000 1.131 120 G CA 2.254 47.558 45.100 0.339 0.000 0.756 120 G HN 1.880 nan 8.290 nan 0.000 0.572 121 G N 0.585 109.523 108.800 0.230 0.000 2.422 121 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 121 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 121 G C 1.700 176.765 174.900 0.274 0.000 1.146 121 G CA 1.026 46.270 45.100 0.240 0.000 0.769 121 G HN 0.415 nan 8.290 nan 0.000 0.547 122 L N 0.706 122.055 121.223 0.209 0.000 2.056 122 L HA 0.087 4.427 4.340 0.000 0.000 0.207 122 L C 2.574 179.483 176.870 0.064 0.000 1.078 122 L CA 1.847 56.798 54.840 0.184 0.000 0.749 122 L CB -0.685 41.505 42.059 0.218 0.000 0.901 122 L HN 0.361 nan 8.230 nan 0.000 0.433 123 E N -0.800 119.425 120.200 0.042 0.000 2.077 123 E HA -0.244 4.106 4.350 0.000 0.000 0.193 123 E C 2.090 178.404 176.600 -0.477 0.000 0.989 123 E CA 1.249 57.589 56.400 -0.101 0.000 0.800 123 E CB -0.322 29.438 29.700 0.101 0.000 0.746 123 E HN 0.372 nan 8.360 nan 0.000 0.452 124 L N 1.332 122.308 121.223 -0.413 0.000 1.989 124 L HA -0.173 4.167 4.340 0.000 0.000 0.211 124 L C 2.260 178.971 176.870 -0.266 0.000 1.071 124 L CA 2.250 56.754 54.840 -0.559 0.000 0.749 124 L CB -0.919 41.157 42.059 0.027 0.000 0.890 124 L HN 0.046 nan 8.230 nan 0.000 0.431 125 A N -1.422 121.386 122.820 -0.020 0.000 1.940 125 A HA -0.263 4.057 4.320 0.000 0.000 0.219 125 A C 2.398 179.884 177.584 -0.164 0.000 1.176 125 A CA 1.932 53.920 52.037 -0.081 0.000 0.631 125 A CB -1.536 17.414 19.000 -0.083 0.000 0.814 125 A HN 0.661 nan 8.150 nan 0.000 0.446 126 C N -1.122 118.063 119.300 -0.192 0.000 2.422 126 C HA 0.092 4.552 4.460 0.000 0.000 0.279 126 C C 3.220 178.048 174.990 -0.269 0.000 1.305 126 C CA 0.639 59.529 59.018 -0.213 0.000 1.757 126 C CB -1.334 26.289 27.740 -0.195 0.000 1.962 126 C HN 0.706 nan 8.230 nan 0.000 0.499 127 A N 0.440 123.037 122.820 -0.372 0.000 2.014 127 A HA 0.379 4.699 4.320 0.000 0.000 0.218 127 A C 1.422 178.769 177.584 -0.394 0.000 1.163 127 A CA 1.141 52.950 52.037 -0.381 0.000 0.652 127 A CB -0.541 18.176 19.000 -0.471 0.000 0.808 127 A HN 0.564 nan 8.150 nan 0.000 0.449 128 A N -0.840 121.773 122.820 -0.345 0.000 2.406 128 A HA 0.360 4.681 4.320 0.000 0.000 0.243 128 A C 0.692 178.034 177.584 -0.404 0.000 1.082 128 A CA 0.416 52.223 52.037 -0.383 0.000 0.786 128 A CB -0.162 18.716 19.000 -0.203 0.000 1.029 128 A HN 0.617 nan 8.150 nan 0.000 0.495 129 H N 0.288 119.313 119.070 -0.075 0.000 2.415 129 H HA 0.287 4.843 4.556 0.000 0.000 0.297 129 H C -0.105 175.195 175.328 -0.046 0.000 1.048 129 H CA 1.084 57.089 56.048 -0.071 0.000 1.365 129 H CB 0.105 29.832 29.762 -0.058 0.000 1.421 129 H HN 0.490 nan 8.280 nan 0.000 0.533 130 I N 0.517 121.128 120.570 0.069 0.000 2.647 130 I HA 0.373 4.543 4.170 0.000 0.000 0.295 130 I C -0.638 175.498 176.117 0.031 0.000 1.078 130 I CA -0.808 60.537 61.300 0.075 0.000 1.048 130 I CB 2.590 40.666 38.000 0.127 0.000 1.239 130 I HN -0.019 nan 8.210 nan 0.000 0.421 131 R N 3.834 124.365 120.500 0.050 0.000 2.670 131 R HA 0.770 5.110 4.340 0.000 0.000 0.289 131 R C -1.511 174.849 176.300 0.100 0.000 0.965 131 R CA -0.779 55.329 56.100 0.012 0.000 0.899 131 R CB 2.704 32.992 30.300 -0.021 0.000 1.173 131 R HN 0.298 nan 8.270 nan 0.000 0.456 132 V N 1.814 121.754 119.914 0.043 0.000 2.487 132 V HA 0.650 4.770 4.120 0.000 0.000 0.298 132 V C -0.500 175.616 176.094 0.036 0.000 1.028 132 V CA -0.886 61.457 62.300 0.071 0.000 0.860 132 V CB 1.705 33.508 31.823 -0.034 0.000 0.991 132 V HN 0.901 nan 8.190 nan 0.000 0.427 133 A N 3.677 126.544 122.820 0.079 0.000 2.287 133 A HA 0.669 4.989 4.320 0.000 0.000 0.317 133 A C -0.081 177.531 177.584 0.046 0.000 1.220 133 A CA -0.548 51.524 52.037 0.059 0.000 0.835 133 A CB 0.498 19.578 19.000 0.133 0.000 1.180 133 A HN 0.846 nan 8.150 nan 0.000 0.500 134 E N 1.222 121.434 120.200 0.020 0.000 2.409 134 E HA 0.277 4.627 4.350 0.000 0.000 0.257 134 E C 1.451 178.061 176.600 0.017 0.000 1.150 134 E CA 0.349 56.761 56.400 0.020 0.000 0.942 134 E CB 0.743 30.452 29.700 0.015 0.000 0.979 134 E HN 0.781 nan 8.360 nan 0.000 0.447 135 A N 1.505 124.337 122.820 0.020 0.000 1.978 135 A HA -0.206 4.114 4.320 0.000 0.000 0.220 135 A C 2.020 179.617 177.584 0.021 0.000 1.170 135 A CA 2.088 54.139 52.037 0.022 0.000 0.636 135 A CB -0.588 18.424 19.000 0.020 0.000 0.810 135 A HN 0.574 nan 8.150 nan 0.000 0.448 136 S N -0.498 115.214 115.700 0.019 0.000 2.561 136 S HA 0.458 4.928 4.470 0.000 0.000 0.225 136 S C 0.949 175.595 174.600 0.076 0.000 0.977 136 S CA 0.330 58.559 58.200 0.047 0.000 0.926 136 S CB -0.650 62.568 63.200 0.029 0.000 0.769 136 S HN 0.902 nan 8.310 nan 0.000 0.533 137 A N 1.769 124.568 122.820 -0.035 0.000 2.462 137 A HA 0.543 4.863 4.320 0.000 0.000 0.243 137 A C -0.253 177.164 177.584 -0.279 0.000 1.076 137 A CA -0.459 51.447 52.037 -0.218 0.000 0.773 137 A CB -0.298 18.532 19.000 -0.285 0.000 1.010 137 A HN 0.824 nan 8.150 nan 0.000 0.493 138 Y N -0.632 119.372 120.300 -0.495 0.000 2.534 138 Y HA 0.725 5.275 4.550 0.000 0.000 0.345 138 Y C -1.635 173.939 175.900 -0.542 0.000 1.031 138 Y CA -1.595 56.211 58.100 -0.491 0.000 1.022 138 Y CB 0.979 39.334 38.460 -0.175 0.000 1.292 138 Y HN 0.510 nan 8.280 nan 0.000 0.459 139 Y N 1.500 121.829 120.300 0.048 0.000 2.409 139 Y HA 0.902 5.452 4.550 0.000 0.000 0.343 139 Y C -0.063 175.891 175.900 0.090 0.000 0.973 139 Y CA -0.845 57.236 58.100 -0.031 0.000 1.064 139 Y CB 2.332 40.603 38.460 -0.315 0.000 1.207 139 Y HN 1.046 nan 8.280 nan 0.000 0.452 140 A N 2.251 125.234 122.820 0.272 0.000 2.608 140 A HA 0.765 5.085 4.320 0.000 0.000 0.292 140 A C -2.131 175.563 177.584 0.184 0.000 1.066 140 A CA -0.803 51.363 52.037 0.216 0.000 0.676 140 A CB 1.095 20.201 19.000 0.176 0.000 1.277 140 A HN 0.713 nan 8.150 nan 0.000 0.413 141 L N 2.429 123.741 121.223 0.149 0.000 2.445 141 L HA 0.382 4.723 4.340 0.000 0.000 0.252 141 L C -1.634 175.284 176.870 0.081 0.000 1.105 141 L CA -1.328 53.576 54.840 0.106 0.000 0.943 141 L CB 1.864 43.976 42.059 0.089 0.000 1.277 141 L HN 0.644 nan 8.230 nan 0.000 0.465 142 P HA -0.077 nan 4.420 nan 0.000 0.245 142 P C 0.685 178.016 177.300 0.052 0.000 1.212 142 P CA 0.509 63.646 63.100 0.062 0.000 0.774 142 P CB 0.398 32.136 31.700 0.062 0.000 0.999 143 E N 0.675 120.905 120.200 0.051 0.000 2.085 143 E HA -0.148 4.202 4.350 0.000 0.000 0.194 143 E C 2.277 178.910 176.600 0.054 0.000 0.994 143 E CA 1.640 58.068 56.400 0.046 0.000 0.801 143 E CB -1.740 27.981 29.700 0.036 0.000 0.743 143 E HN 0.244 nan 8.360 nan 0.000 0.453 144 G N 1.488 110.327 108.800 0.064 0.000 2.475 144 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 144 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 144 G C 1.719 176.652 174.900 0.055 0.000 1.125 144 G CA 1.305 46.450 45.100 0.075 0.000 0.755 144 G HN 0.407 nan 8.290 nan 0.000 0.565 145 S N 0.025 115.752 115.700 0.045 0.000 2.374 145 S HA -0.153 4.317 4.470 0.000 0.000 0.227 145 S C 2.267 176.885 174.600 0.031 0.000 1.037 145 S CA 1.574 59.795 58.200 0.034 0.000 1.024 145 S CB -0.189 63.029 63.200 0.030 0.000 0.861 145 S HN 0.410 nan 8.310 nan 0.000 0.456 146 R N -0.388 120.132 120.500 0.033 0.000 2.335 146 R HA 0.229 4.569 4.340 0.000 0.000 0.223 146 R C 1.225 177.542 176.300 0.030 0.000 0.940 146 R CA 0.626 56.742 56.100 0.027 0.000 1.086 146 R CB -0.186 30.129 30.300 0.025 0.000 1.073 146 R HN 0.523 nan 8.270 nan 0.000 0.504 147 G N 1.200 110.023 108.800 0.038 0.000 2.143 147 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 147 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 147 G C 0.054 174.990 174.900 0.060 0.000 0.991 147 G CA 0.634 45.760 45.100 0.042 0.000 0.689 147 G HN 0.454 nan 8.290 nan 0.000 0.522 148 I N -3.565 117.052 120.570 0.078 0.000 2.730 148 I HA 0.890 5.060 4.170 0.000 0.000 0.298 148 I C -0.025 176.198 176.117 0.177 0.000 1.089 148 I CA -1.917 59.447 61.300 0.108 0.000 1.041 148 I CB 1.593 39.635 38.000 0.069 0.000 1.235 148 I HN -0.084 nan 8.210 nan 0.000 0.423 149 F N 4.897 124.860 119.950 0.022 0.000 2.362 149 F HA 0.663 5.190 4.527 0.000 0.000 0.311 149 F C 0.290 176.116 175.800 0.044 0.000 1.161 149 F CA -0.467 57.554 58.000 0.034 0.000 1.085 149 F CB 1.386 40.405 39.000 0.032 0.000 1.311 149 F HN 0.458 nan 8.300 nan 0.000 0.524 150 V N 1.011 120.616 119.914 -0.516 0.000 2.775 150 V HA 0.600 4.720 4.120 0.000 0.000 0.299 150 V C 0.452 176.491 176.094 -0.092 0.000 1.062 150 V CA 0.150 62.279 62.300 -0.286 0.000 1.063 150 V CB 0.553 32.156 31.823 -0.367 0.000 0.994 150 V HN 0.961 nan 8.190 nan 0.000 0.483 151 G N 1.491 110.315 108.800 0.039 0.000 3.979 151 G HA2 0.466 4.426 3.960 0.000 0.000 0.287 151 G HA3 0.466 4.426 3.960 0.000 0.000 0.287 151 G C 0.531 175.606 174.900 0.293 0.000 1.011 151 G CA 0.315 45.495 45.100 0.133 0.000 0.818 151 G HN 1.316 nan 8.290 nan 0.000 0.470 152 G N -0.592 108.400 108.800 0.321 0.000 3.863 152 G HA2 0.457 4.417 3.960 0.000 0.000 0.290 152 G HA3 0.457 4.417 3.960 0.000 0.000 0.290 152 G C 1.056 176.173 174.900 0.361 0.000 1.018 152 G CA 0.153 45.558 45.100 0.509 0.000 0.824 152 G HN 1.256 nan 8.290 nan 0.000 0.507 153 G N -0.671 108.180 108.800 0.083 0.000 2.194 153 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 153 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 153 G C 1.437 176.301 174.900 -0.059 0.000 0.987 153 G CA 0.580 45.607 45.100 -0.121 0.000 0.635 153 G HN 1.087 nan 8.290 nan 0.000 0.520 154 G N 1.149 109.931 108.800 -0.030 0.000 2.442 154 G HA2 0.026 3.986 3.960 0.000 0.000 0.219 154 G HA3 0.026 3.986 3.960 0.000 0.000 0.219 154 G C 2.016 176.858 174.900 -0.096 0.000 1.141 154 G CA 2.117 47.173 45.100 -0.073 0.000 0.763 154 G HN 1.610 nan 8.290 nan 0.000 0.554 155 S N -0.290 115.348 115.700 -0.104 0.000 2.515 155 S HA 0.101 4.571 4.470 0.000 0.000 0.231 155 S C 1.917 176.515 174.600 -0.002 0.000 0.987 155 S CA 0.906 59.075 58.200 -0.052 0.000 0.936 155 S CB 0.326 63.548 63.200 0.037 0.000 0.766 155 S HN 0.125 nan 8.310 nan 0.000 0.528 156 V N 1.400 121.301 119.914 -0.021 0.000 2.581 156 V HA 0.158 4.278 4.120 0.000 0.000 0.240 156 V C 2.677 178.737 176.094 -0.056 0.000 1.054 156 V CA 0.823 63.111 62.300 -0.020 0.000 1.076 156 V CB -0.343 31.471 31.823 -0.015 0.000 0.748 156 V HN 0.355 nan 8.190 nan 0.000 0.474 157 R N -0.401 120.047 120.500 -0.087 0.000 2.100 157 R HA 0.038 4.378 4.340 0.000 0.000 0.220 157 R C 2.151 178.370 176.300 -0.136 0.000 1.091 157 R CA 0.915 56.944 56.100 -0.117 0.000 0.986 157 R CB -0.353 29.858 30.300 -0.149 0.000 0.888 157 R HN 0.313 nan 8.270 nan 0.000 0.444 158 L N 1.867 123.008 121.223 -0.137 0.000 2.027 158 L HA 0.003 4.343 4.340 0.000 0.000 0.206 158 L C -1.102 175.653 176.870 -0.191 0.000 1.074 158 L CA 1.736 56.465 54.840 -0.184 0.000 0.745 158 L CB -0.857 41.106 42.059 -0.159 0.000 0.898 158 L HN -0.030 nan 8.230 nan 0.000 0.433 159 P HA -0.149 nan 4.420 nan 0.000 0.219 159 P C 1.290 178.517 177.300 -0.122 0.000 1.146 159 P CA 1.478 64.509 63.100 -0.114 0.000 0.808 159 P CB -0.089 31.576 31.700 -0.058 0.000 0.779 160 R N -1.093 119.337 120.500 -0.117 0.000 2.189 160 R HA 0.035 4.375 4.340 0.000 0.000 0.218 160 R C 2.105 178.319 176.300 -0.143 0.000 1.074 160 R CA 0.823 56.858 56.100 -0.108 0.000 0.991 160 R CB -0.577 29.668 30.300 -0.091 0.000 0.883 160 R HN 0.267 nan 8.270 nan 0.000 0.457 161 L N -0.069 121.035 121.223 -0.199 0.000 2.168 161 L HA 0.087 4.427 4.340 0.000 0.000 0.203 161 L C 2.055 178.747 176.870 -0.297 0.000 1.078 161 L CA 0.975 55.664 54.840 -0.252 0.000 0.780 161 L CB -0.002 41.863 42.059 -0.325 0.000 0.939 161 L HN 0.239 nan 8.230 nan 0.000 0.451 162 I N -4.030 116.337 120.570 -0.339 0.000 4.338 162 I HA 0.527 4.697 4.170 0.000 0.000 0.329 162 I C 0.620 176.604 176.117 -0.222 0.000 1.378 162 I CA -0.108 60.973 61.300 -0.365 0.000 1.170 162 I CB 0.809 38.421 38.000 -0.647 0.000 1.206 162 I HN 0.099 nan 8.210 nan 0.000 0.432 163 G N 1.303 110.003 108.800 -0.167 0.000 2.712 163 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 163 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 163 G C 0.034 174.888 174.900 -0.077 0.000 1.321 163 G CA -0.380 44.660 45.100 -0.100 0.000 0.813 163 G HN 0.016 nan 8.290 nan 0.000 0.599 164 V N 1.582 121.471 119.914 -0.042 0.000 2.358 164 V HA -0.063 4.057 4.120 0.000 0.000 0.246 164 V C 3.366 179.459 176.094 -0.002 0.000 1.047 164 V CA 3.285 65.577 62.300 -0.014 0.000 1.035 164 V CB -1.243 30.582 31.823 0.004 0.000 0.658 164 V HN 1.766 nan 8.190 nan 0.000 0.452 165 A N 0.181 122.997 122.820 -0.007 0.000 1.892 165 A HA -0.264 4.056 4.320 0.000 0.000 0.218 165 A C 2.388 179.980 177.584 0.014 0.000 1.188 165 A CA 2.038 54.078 52.037 0.005 0.000 0.631 165 A CB -0.502 18.498 19.000 -0.001 0.000 0.822 165 A HN 0.511 nan 8.150 nan 0.000 0.447 166 R N -1.567 118.930 120.500 -0.006 0.000 2.115 166 R HA 0.007 4.347 4.340 0.000 0.000 0.226 166 R C 2.304 178.655 176.300 0.085 0.000 1.100 166 R CA 1.277 57.394 56.100 0.029 0.000 0.980 166 R CB -0.399 29.864 30.300 -0.060 0.000 0.875 166 R HN 0.711 nan 8.270 nan 0.000 0.445 167 M N 0.566 120.185 119.600 0.032 0.000 2.099 167 M HA -0.112 4.368 4.480 0.000 0.000 0.262 167 M C 2.260 178.603 176.300 0.072 0.000 1.067 167 M CA 1.863 57.193 55.300 0.049 0.000 1.124 167 M CB -0.110 32.488 32.600 -0.003 0.000 1.353 167 M HN 0.170 nan 8.290 nan 0.000 0.410 168 A N 0.160 123.018 122.820 0.063 0.000 1.908 168 A HA -0.262 4.058 4.320 0.000 0.000 0.218 168 A C 1.723 179.349 177.584 0.071 0.000 1.181 168 A CA 2.375 54.456 52.037 0.073 0.000 0.627 168 A CB -1.197 17.839 19.000 0.060 0.000 0.818 168 A HN 0.699 nan 8.150 nan 0.000 0.445 169 D N -0.689 119.751 120.400 0.067 0.000 2.097 169 D HA -0.182 4.458 4.640 0.000 0.000 0.195 169 D C 1.938 178.277 176.300 0.064 0.000 0.989 169 D CA 1.872 55.908 54.000 0.059 0.000 0.827 169 D CB -0.288 40.546 40.800 0.057 0.000 0.966 169 D HN 0.457 nan 8.370 nan 0.000 0.456 170 M N -0.646 119.015 119.600 0.102 0.000 2.082 170 M HA -0.187 4.293 4.480 0.000 0.000 0.258 170 M C 2.381 178.730 176.300 0.082 0.000 1.069 170 M CA 1.581 56.946 55.300 0.108 0.000 1.102 170 M CB -0.243 32.476 32.600 0.198 0.000 1.336 170 M HN 0.183 nan 8.290 nan 0.000 0.404 171 M N -0.517 119.133 119.600 0.084 0.000 2.132 171 M HA -0.157 4.323 4.480 0.000 0.000 0.263 171 M C 2.015 178.358 176.300 0.073 0.000 1.065 171 M CA 1.442 56.790 55.300 0.080 0.000 1.122 171 M CB -0.465 32.192 32.600 0.095 0.000 1.365 171 M HN 0.279 nan 8.290 nan 0.000 0.411 172 L N -0.364 120.899 121.223 0.066 0.000 2.217 172 L HA -0.089 4.251 4.340 0.000 0.000 0.211 172 L C 2.401 179.293 176.870 0.037 0.000 1.107 172 L CA 1.370 56.242 54.840 0.053 0.000 0.783 172 L CB -0.571 41.516 42.059 0.046 0.000 0.919 172 L HN 0.467 nan 8.230 nan 0.000 0.442 173 T N -5.720 108.852 114.554 0.030 0.000 2.975 173 T HA 0.277 4.627 4.350 0.000 0.000 0.261 173 T C 1.341 176.045 174.700 0.007 0.000 0.984 173 T CA 0.426 62.534 62.100 0.013 0.000 0.911 173 T CB 0.929 69.797 68.868 -0.001 0.000 1.127 173 T HN 0.289 nan 8.240 nan 0.000 0.514 174 G N 2.233 111.044 108.800 0.018 0.000 2.147 174 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 174 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 174 G C 0.027 174.921 174.900 -0.009 0.000 1.005 174 G CA 0.119 45.230 45.100 0.018 0.000 0.713 174 G HN 0.870 nan 8.290 nan 0.000 0.515 175 R N -0.207 120.269 120.500 -0.040 0.000 2.570 175 R HA 0.406 4.746 4.340 0.000 0.000 0.277 175 R C 0.336 176.542 176.300 -0.157 0.000 1.039 175 R CA 0.094 56.110 56.100 -0.140 0.000 1.065 175 R CB 0.422 30.582 30.300 -0.233 0.000 0.964 175 R HN 0.131 nan 8.270 nan 0.000 0.428 176 V N 5.066 124.865 119.914 -0.192 0.000 2.630 176 V HA 0.358 4.478 4.120 0.000 0.000 0.305 176 V C -0.965 174.992 176.094 -0.228 0.000 1.046 176 V CA -0.662 61.576 62.300 -0.102 0.000 0.934 176 V CB 1.464 33.277 31.823 -0.016 0.000 1.003 176 V HN 0.629 nan 8.190 nan 0.000 0.451 177 Y N 1.371 121.711 120.300 0.067 0.000 2.393 177 Y HA 0.518 5.068 4.550 0.000 0.000 0.341 177 Y C 0.802 176.750 175.900 0.079 0.000 0.988 177 Y CA -0.637 57.496 58.100 0.055 0.000 1.078 177 Y CB 2.121 40.529 38.460 -0.086 0.000 1.203 177 Y HN 0.784 nan 8.280 nan 0.000 0.453 178 S N 0.951 116.784 115.700 0.222 0.000 2.617 178 S HA 0.440 4.910 4.470 0.000 0.000 0.259 178 S C 1.338 176.034 174.600 0.159 0.000 1.301 178 S CA -0.221 58.060 58.200 0.135 0.000 0.984 178 S CB 1.080 64.334 63.200 0.090 0.000 0.954 178 S HN 0.849 nan 8.310 nan 0.000 0.572 179 A N 1.191 124.060 122.820 0.081 0.000 1.883 179 A HA 0.107 4.427 4.320 0.000 0.000 0.217 179 A C 2.420 180.081 177.584 0.127 0.000 1.186 179 A CA 1.982 54.097 52.037 0.130 0.000 0.624 179 A CB -1.789 17.241 19.000 0.050 0.000 0.822 179 A HN 1.304 nan 8.150 nan 0.000 0.444 180 A N -0.065 122.802 122.820 0.079 0.000 1.851 180 A HA -0.221 4.099 4.320 0.000 0.000 0.216 180 A C 1.893 179.489 177.584 0.020 0.000 1.195 180 A CA 1.774 53.837 52.037 0.045 0.000 0.622 180 A CB -0.772 18.249 19.000 0.034 0.000 0.831 180 A HN 0.633 nan 8.150 nan 0.000 0.444 181 E N -0.827 119.406 120.200 0.055 0.000 2.097 181 E HA -0.183 4.168 4.350 0.000 0.000 0.196 181 E C 2.058 178.604 176.600 -0.090 0.000 1.000 181 E CA 0.980 57.388 56.400 0.013 0.000 0.804 181 E CB -0.419 29.448 29.700 0.278 0.000 0.740 181 E HN 0.635 nan 8.360 nan 0.000 0.454 182 G N 0.834 109.661 108.800 0.044 0.000 2.408 182 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 182 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 182 G C 1.668 176.613 174.900 0.076 0.000 1.150 182 G CA 0.515 45.627 45.100 0.020 0.000 0.776 182 G HN 0.246 nan 8.290 nan 0.000 0.542 183 V N 0.557 120.491 119.914 0.033 0.000 2.594 183 V HA -0.120 4.000 4.120 0.000 0.000 0.253 183 V C 2.807 178.858 176.094 -0.072 0.000 1.069 183 V CA 1.758 64.055 62.300 -0.005 0.000 1.082 183 V CB -0.067 31.756 31.823 0.000 0.000 0.680 183 V HN 0.192 nan 8.190 nan 0.000 0.469 184 V N -0.219 119.606 119.914 -0.148 0.000 2.488 184 V HA -0.099 4.021 4.120 0.000 0.000 0.246 184 V C 2.298 178.267 176.094 -0.210 0.000 1.046 184 V CA 1.848 64.016 62.300 -0.219 0.000 1.053 184 V CB -0.843 30.789 31.823 -0.319 0.000 0.679 184 V HN 0.660 nan 8.190 nan 0.000 0.458 185 H N 0.008 119.054 119.070 -0.040 0.000 2.551 185 H HA 0.266 4.822 4.556 0.000 0.000 0.266 185 H C 1.927 177.140 175.328 -0.192 0.000 0.964 185 H CA 0.959 56.943 56.048 -0.107 0.000 1.180 185 H CB 0.512 30.177 29.762 -0.162 0.000 1.408 185 H HN 0.524 nan 8.280 nan 0.000 0.563 186 G N -0.210 108.554 108.800 -0.061 0.000 2.183 186 G HA2 -0.226 3.734 3.960 0.000 0.000 0.168 186 G HA3 -0.226 3.734 3.960 0.000 0.000 0.168 186 G C 0.733 175.476 174.900 -0.263 0.000 1.008 186 G CA -0.059 44.932 45.100 -0.182 0.000 0.677 186 G HN 0.304 nan 8.290 nan 0.000 0.498 187 F N 2.278 122.047 119.950 -0.302 0.000 2.186 187 F HA 0.235 4.762 4.527 0.000 0.000 0.299 187 F C 1.838 177.473 175.800 -0.276 0.000 1.090 187 F CA 1.633 59.367 58.000 -0.442 0.000 1.307 187 F CB 0.210 38.618 39.000 -0.985 0.000 1.019 187 F HN 0.392 nan 8.300 nan 0.000 0.489 188 S N -1.526 114.181 115.700 0.011 0.000 2.569 188 S HA 0.396 4.866 4.470 0.000 0.000 0.280 188 S C -0.139 174.444 174.600 -0.029 0.000 1.111 188 S CA -0.836 57.378 58.200 0.024 0.000 0.887 188 S CB 2.048 65.313 63.200 0.108 0.000 1.095 188 S HN 0.065 nan 8.310 nan 0.000 0.476 189 Q N -0.058 119.716 119.800 -0.043 0.000 2.398 189 Q HA 0.310 4.650 4.340 0.000 0.000 0.204 189 Q C -0.936 174.835 176.000 -0.381 0.000 0.932 189 Q CA 0.989 56.660 55.803 -0.221 0.000 0.916 189 Q CB -0.022 28.553 28.738 -0.273 0.000 1.024 189 Q HN 0.729 nan 8.270 nan 0.000 0.504 190 Y N -0.660 119.632 120.300 -0.012 0.000 2.499 190 Y HA 0.533 5.083 4.550 0.000 0.000 0.347 190 Y C -0.908 174.995 175.900 0.005 0.000 0.987 190 Y CA -1.539 56.556 58.100 -0.008 0.000 1.044 190 Y CB 1.600 40.051 38.460 -0.015 0.000 1.245 190 Y HN -0.114 nan 8.280 nan 0.000 0.461 191 L N 3.997 125.315 121.223 0.158 0.000 2.362 191 L HA 0.608 4.948 4.340 0.000 0.000 0.275 191 L C -1.566 175.363 176.870 0.097 0.000 0.998 191 L CA -0.503 54.403 54.840 0.109 0.000 0.820 191 L CB 1.059 43.158 42.059 0.067 0.000 1.270 191 L HN 0.540 nan 8.230 nan 0.000 0.415 192 I N 4.719 125.331 120.570 0.071 0.000 2.330 192 I HA 0.220 4.391 4.170 0.000 0.000 0.286 192 I C 0.677 176.815 176.117 0.035 0.000 1.025 192 I CA -0.049 61.278 61.300 0.045 0.000 1.197 192 I CB 1.526 39.542 38.000 0.026 0.000 1.358 192 I HN 0.828 nan 8.210 nan 0.000 0.467 193 E N 4.191 124.410 120.200 0.032 0.000 2.112 193 E HA 0.028 4.378 4.350 0.000 0.000 0.190 193 E C 0.118 176.729 176.600 0.019 0.000 0.979 193 E CA 0.868 57.283 56.400 0.025 0.000 0.814 193 E CB 0.328 30.041 29.700 0.022 0.000 0.762 193 E HN 0.524 nan 8.360 nan 0.000 0.460 194 N N -0.089 118.622 118.700 0.018 0.000 2.296 194 N HA 0.374 5.114 4.740 0.000 0.000 0.294 194 N C -0.145 175.373 175.510 0.014 0.000 1.033 194 N CA 0.350 53.408 53.050 0.014 0.000 0.839 194 N CB 2.071 40.565 38.487 0.012 0.000 1.395 194 N HN 0.216 nan 8.380 nan 0.000 0.479 195 G N 1.257 110.065 108.800 0.014 0.000 2.584 195 G HA2 -0.229 3.731 3.960 0.000 0.000 0.229 195 G HA3 -0.229 3.731 3.960 0.000 0.000 0.229 195 G C -0.583 174.331 174.900 0.023 0.000 1.320 195 G CA -0.164 44.947 45.100 0.017 0.000 0.891 195 G HN 0.773 nan 8.290 nan 0.000 0.573 196 S N -0.387 115.331 115.700 0.030 0.000 2.473 196 S HA 0.778 5.248 4.470 0.000 0.000 0.307 196 S C 1.302 175.930 174.600 0.047 0.000 1.094 196 S CA 0.472 58.704 58.200 0.052 0.000 1.070 196 S CB 1.700 64.947 63.200 0.079 0.000 1.019 196 S HN 2.335 nan 8.310 nan 0.000 0.480 197 A N 3.421 126.273 122.820 0.054 0.000 1.933 197 A HA -0.028 4.292 4.320 0.000 0.000 0.218 197 A C 1.740 179.341 177.584 0.029 0.000 1.175 197 A CA 1.678 53.733 52.037 0.030 0.000 0.628 197 A CB -1.352 17.669 19.000 0.036 0.000 0.814 197 A HN 1.140 nan 8.150 nan 0.000 0.444 198 Y N 1.149 121.431 120.300 -0.030 0.000 2.097 198 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 198 Y C 1.967 177.811 175.900 -0.093 0.000 1.152 198 Y CA 2.190 60.246 58.100 -0.073 0.000 1.136 198 Y CB -0.271 38.134 38.460 -0.091 0.000 0.975 198 Y HN 0.346 nan 8.280 nan 0.000 0.498 199 D N 0.149 120.540 120.400 -0.015 0.000 2.092 199 D HA -0.192 4.448 4.640 0.000 0.000 0.193 199 D C 2.100 178.289 176.300 -0.186 0.000 0.994 199 D CA 1.758 55.699 54.000 -0.098 0.000 0.828 199 D CB -0.346 40.466 40.800 0.020 0.000 0.963 199 D HN 0.219 nan 8.370 nan 0.000 0.450 200 K N 1.041 121.356 120.400 -0.143 0.000 2.026 200 K HA -0.050 4.270 4.320 0.000 0.000 0.208 200 K C 1.827 178.274 176.600 -0.255 0.000 1.048 200 K CA 1.614 57.789 56.287 -0.186 0.000 0.929 200 K CB -0.566 31.834 32.500 -0.167 0.000 0.713 200 K HN 0.030 nan 8.250 nan 0.000 0.439 201 A N 0.312 122.979 122.820 -0.256 0.000 1.933 201 A HA -0.094 4.226 4.320 0.000 0.000 0.218 201 A C 2.112 179.521 177.584 -0.292 0.000 1.175 201 A CA 1.539 53.425 52.037 -0.253 0.000 0.628 201 A CB -0.629 18.255 19.000 -0.195 0.000 0.814 201 A HN 0.358 nan 8.150 nan 0.000 0.444 202 L N 0.536 121.512 121.223 -0.412 0.000 2.109 202 L HA -0.115 4.225 4.340 0.000 0.000 0.207 202 L C 2.434 179.162 176.870 -0.236 0.000 1.086 202 L CA 2.518 57.128 54.840 -0.384 0.000 0.760 202 L CB -0.581 41.137 42.059 -0.568 0.000 0.910 202 L HN 0.686 nan 8.230 nan 0.000 0.437 203 E N -0.819 119.254 120.200 -0.212 0.000 2.106 203 E HA -0.224 4.126 4.350 0.000 0.000 0.192 203 E C 2.084 178.595 176.600 -0.147 0.000 0.984 203 E CA 1.481 57.789 56.400 -0.153 0.000 0.806 203 E CB -0.722 28.900 29.700 -0.130 0.000 0.750 203 E HN 0.522 nan 8.360 nan 0.000 0.458 204 L N 0.959 122.068 121.223 -0.190 0.000 2.046 204 L HA -0.079 4.261 4.340 0.000 0.000 0.208 204 L C 2.730 179.535 176.870 -0.109 0.000 1.077 204 L CA 1.315 56.054 54.840 -0.168 0.000 0.747 204 L CB -0.816 41.103 42.059 -0.233 0.000 0.896 204 L HN 0.417 nan 8.230 nan 0.000 0.432 205 G N -0.047 108.683 108.800 -0.117 0.000 2.418 205 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 205 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 205 G C 1.293 176.156 174.900 -0.061 0.000 1.158 205 G CA 0.994 46.047 45.100 -0.077 0.000 0.771 205 G HN 0.441 nan 8.290 nan 0.000 0.545 206 N N 0.028 118.683 118.700 -0.074 0.000 2.205 206 N HA -0.115 4.625 4.740 0.000 0.000 0.186 206 N C 2.167 177.653 175.510 -0.040 0.000 1.015 206 N CA 1.154 54.172 53.050 -0.053 0.000 0.862 206 N CB -0.094 38.359 38.487 -0.058 0.000 0.986 206 N HN 0.218 nan 8.380 nan 0.000 0.429 207 R N 1.366 121.838 120.500 -0.046 0.000 2.057 207 R HA -0.052 4.288 4.340 0.000 0.000 0.229 207 R C 1.980 178.269 176.300 -0.018 0.000 1.136 207 R CA 1.344 57.426 56.100 -0.030 0.000 0.952 207 R CB -0.874 29.406 30.300 -0.033 0.000 0.848 207 R HN 0.207 nan 8.270 nan 0.000 0.430 208 V N -0.857 119.045 119.914 -0.019 0.000 2.594 208 V HA -0.032 4.088 4.120 0.000 0.000 0.253 208 V C 2.176 178.267 176.094 -0.006 0.000 1.069 208 V CA 1.708 64.002 62.300 -0.009 0.000 1.082 208 V CB -1.370 30.449 31.823 -0.006 0.000 0.680 208 V HN 0.361 nan 8.190 nan 0.000 0.469 209 A N 0.156 122.969 122.820 -0.010 0.000 2.076 209 A HA -0.212 4.108 4.320 0.000 0.000 0.220 209 A C 2.183 179.765 177.584 -0.002 0.000 1.160 209 A CA 1.886 53.920 52.037 -0.006 0.000 0.653 209 A CB -0.542 18.451 19.000 -0.011 0.000 0.801 209 A HN 0.744 nan 8.150 nan 0.000 0.455 210 Q N 0.089 119.887 119.800 -0.003 0.000 2.432 210 Q HA 0.020 4.360 4.340 0.000 0.000 0.205 210 Q C -0.218 175.784 176.000 0.004 0.000 0.945 210 Q CA -0.189 55.614 55.803 0.000 0.000 0.924 210 Q CB -0.053 28.685 28.738 -0.000 0.000 1.016 210 Q HN 0.557 nan 8.270 nan 0.000 0.503 211 N N 1.441 120.143 118.700 0.004 0.000 2.479 211 N HA 0.164 4.904 4.740 0.000 0.000 0.257 211 N C -0.465 175.052 175.510 0.011 0.000 1.232 211 N CA 0.148 53.203 53.050 0.007 0.000 0.920 211 N CB 0.583 39.073 38.487 0.004 0.000 1.105 211 N HN 0.148 nan 8.380 nan 0.000 0.444 212 A N 2.636 125.463 122.820 0.012 0.000 2.445 212 A HA 0.223 4.543 4.320 0.000 0.000 0.242 212 A C -1.124 176.474 177.584 0.024 0.000 1.075 212 A CA -0.851 51.195 52.037 0.015 0.000 0.777 212 A CB -0.018 18.989 19.000 0.012 0.000 1.013 212 A HN 0.478 nan 8.150 nan 0.000 0.493 213 P HA -0.126 nan 4.420 nan 0.000 0.216 213 P C 1.270 178.616 177.300 0.075 0.000 1.150 213 P CA 0.625 63.750 63.100 0.042 0.000 0.837 213 P CB 0.123 31.837 31.700 0.024 0.000 0.786 214 L N -1.399 119.858 121.223 0.056 0.000 2.376 214 L HA -0.044 4.296 4.340 0.000 0.000 0.219 214 L C 2.060 179.000 176.870 0.117 0.000 1.133 214 L CA 1.876 56.770 54.840 0.090 0.000 0.816 214 L CB -1.519 40.558 42.059 0.030 0.000 0.933 214 L HN -0.034 nan 8.230 nan 0.000 0.449 215 T N -0.730 113.864 114.554 0.066 0.000 2.770 215 T HA -0.094 4.256 4.350 0.000 0.000 0.263 215 T C 1.682 176.405 174.700 0.038 0.000 1.039 215 T CA 1.212 63.338 62.100 0.043 0.000 1.142 215 T CB -0.104 68.774 68.868 0.017 0.000 0.868 215 T HN 0.310 nan 8.240 nan 0.000 0.435 216 N N 1.151 119.875 118.700 0.039 0.000 2.094 216 N HA -0.091 4.649 4.740 0.000 0.000 0.191 216 N C 1.536 177.064 175.510 0.030 0.000 1.023 216 N CA 1.011 54.068 53.050 0.011 0.000 0.857 216 N CB -0.713 37.784 38.487 0.016 0.000 1.013 216 N HN 0.330 nan 8.380 nan 0.000 0.426 217 F N 1.615 121.549 119.950 -0.026 0.000 2.069 217 F HA -0.175 4.352 4.527 0.000 0.000 0.298 217 F C 2.275 178.065 175.800 -0.016 0.000 1.113 217 F CA 1.682 59.673 58.000 -0.014 0.000 1.214 217 F CB -0.517 38.480 39.000 -0.004 0.000 0.978 217 F HN 0.064 nan 8.300 nan 0.000 0.474 218 A N -0.517 122.347 122.820 0.074 0.000 1.902 218 A HA -0.110 4.210 4.320 0.000 0.000 0.217 218 A C 2.274 179.798 177.584 -0.100 0.000 1.181 218 A CA 2.007 54.043 52.037 -0.002 0.000 0.623 218 A CB -1.289 17.752 19.000 0.068 0.000 0.818 218 A HN 0.284 nan 8.150 nan 0.000 0.443 219 V N -0.118 119.742 119.914 -0.089 0.000 2.346 219 V HA -0.167 3.953 4.120 0.000 0.000 0.244 219 V C 2.511 178.507 176.094 -0.165 0.000 1.037 219 V CA 1.750 63.987 62.300 -0.105 0.000 1.029 219 V CB -0.703 31.069 31.823 -0.086 0.000 0.663 219 V HN 0.540 nan 8.190 nan 0.000 0.454 220 L N -0.493 120.595 121.223 -0.224 0.000 2.109 220 L HA -0.096 4.244 4.340 0.000 0.000 0.207 220 L C 2.577 179.314 176.870 -0.222 0.000 1.086 220 L CA 1.191 55.852 54.840 -0.298 0.000 0.760 220 L CB -0.432 41.404 42.059 -0.371 0.000 0.910 220 L HN 0.359 nan 8.230 nan 0.000 0.437 221 Q N -0.667 118.949 119.800 -0.307 0.000 2.481 221 Q HA 0.177 4.517 4.340 0.000 0.000 0.219 221 Q C 2.318 178.176 176.000 -0.236 0.000 0.920 221 Q CA 1.114 56.748 55.803 -0.281 0.000 0.915 221 Q CB -0.109 28.253 28.738 -0.626 0.000 1.057 221 Q HN 0.371 nan 8.270 nan 0.000 0.581 222 A N 1.542 124.178 122.820 -0.306 0.000 1.874 222 A HA -0.076 4.244 4.320 0.000 0.000 0.214 222 A C 2.162 179.696 177.584 -0.084 0.000 1.189 222 A CA 1.010 52.954 52.037 -0.155 0.000 0.615 222 A CB -0.666 18.276 19.000 -0.097 0.000 0.830 222 A HN 0.248 nan 8.150 nan 0.000 0.443 223 L N 0.810 121.980 121.223 -0.088 0.000 1.978 223 L HA -0.114 4.226 4.340 0.000 0.000 0.218 223 L C -0.732 176.111 176.870 -0.045 0.000 1.075 223 L CA 2.770 57.575 54.840 -0.058 0.000 0.767 223 L CB -1.475 40.547 42.059 -0.061 0.000 0.890 223 L HN 0.156 nan 8.230 nan 0.000 0.434 224 P HA -0.196 nan 4.420 nan 0.000 0.216 224 P C 1.996 179.290 177.300 -0.010 0.000 1.153 224 P CA 2.023 65.108 63.100 -0.026 0.000 0.858 224 P CB -0.124 31.566 31.700 -0.016 0.000 0.789 225 M N -1.905 117.691 119.600 -0.006 0.000 2.099 225 M HA -0.117 4.363 4.480 0.000 0.000 0.262 225 M C 2.171 178.469 176.300 -0.004 0.000 1.067 225 M CA 1.742 57.043 55.300 0.002 0.000 1.124 225 M CB -0.833 31.768 32.600 0.002 0.000 1.353 225 M HN -0.114 nan 8.290 nan 0.000 0.410 226 I N 0.354 120.918 120.570 -0.011 0.000 2.208 226 I HA -0.270 3.900 4.170 0.000 0.000 0.245 226 I C 2.680 178.791 176.117 -0.010 0.000 1.097 226 I CA 1.344 62.639 61.300 -0.009 0.000 1.363 226 I CB -0.532 37.461 38.000 -0.012 0.000 1.051 226 I HN 0.267 nan 8.210 nan 0.000 0.413 227 A N 0.072 122.883 122.820 -0.015 0.000 2.015 227 A HA -0.177 4.143 4.320 0.000 0.000 0.219 227 A C 2.062 179.637 177.584 -0.014 0.000 1.163 227 A CA 1.517 53.544 52.037 -0.017 0.000 0.646 227 A CB -0.414 18.571 19.000 -0.025 0.000 0.806 227 A HN 0.477 nan 8.150 nan 0.000 0.448 228 E N -0.411 119.784 120.200 -0.009 0.000 2.472 228 E HA 0.352 4.702 4.350 0.000 0.000 0.196 228 E C 0.769 177.368 176.600 -0.001 0.000 1.033 228 E CA 0.071 56.468 56.400 -0.005 0.000 0.886 228 E CB 0.187 29.886 29.700 -0.001 0.000 0.944 228 E HN 0.596 nan 8.360 nan 0.000 0.492 229 A N 2.163 124.983 122.820 -0.001 0.000 2.386 229 A HA 0.110 4.430 4.320 0.000 0.000 0.246 229 A C 0.234 177.818 177.584 -0.001 0.000 1.089 229 A CA -0.391 51.646 52.037 0.001 0.000 0.790 229 A CB -0.097 18.904 19.000 0.001 0.000 1.042 229 A HN 0.361 nan 8.150 nan 0.000 0.497 230 N N 1.082 119.782 118.700 0.000 0.000 2.395 230 N HA 0.161 4.901 4.740 0.000 0.000 0.246 230 N C -2.169 173.340 175.510 -0.002 0.000 1.246 230 N CA -0.496 52.554 53.050 -0.001 0.000 0.879 230 N CB 0.403 38.891 38.487 0.001 0.000 1.098 230 N HN 0.210 nan 8.380 nan 0.000 0.444 231 P HA -0.248 nan 4.420 nan 0.000 0.215 231 P C 1.205 178.503 177.300 -0.002 0.000 1.157 231 P CA 1.384 64.481 63.100 -0.004 0.000 0.868 231 P CB 0.007 31.704 31.700 -0.004 0.000 0.788 232 Q N -0.847 118.953 119.800 -0.001 0.000 2.135 232 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 232 Q C 1.721 177.721 176.000 0.000 0.000 0.981 232 Q CA 2.128 57.931 55.803 -0.001 0.000 0.856 232 Q CB -0.521 28.217 28.738 -0.000 0.000 0.902 232 Q HN 0.184 nan 8.270 nan 0.000 0.425 233 T N -0.566 113.989 114.554 0.001 0.000 2.812 233 T HA -0.069 4.281 4.350 0.000 0.000 0.264 233 T C 1.600 176.301 174.700 0.003 0.000 1.042 233 T CA 1.132 63.233 62.100 0.003 0.000 1.140 233 T CB -0.503 68.367 68.868 0.003 0.000 0.870 233 T HN 0.558 nan 8.240 nan 0.000 0.445 234 G N 1.203 110.003 108.800 0.001 0.000 2.422 234 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 234 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 234 G C 1.407 176.306 174.900 -0.000 0.000 1.140 234 G CA 0.370 45.469 45.100 -0.001 0.000 0.775 234 G HN 0.289 nan 8.290 nan 0.000 0.545 235 L N 0.013 121.235 121.223 -0.001 0.000 2.044 235 L HA 0.130 4.470 4.340 0.000 0.000 0.205 235 L C 2.639 179.510 176.870 0.001 0.000 1.075 235 L CA 0.972 55.812 54.840 -0.001 0.000 0.747 235 L CB -1.047 41.011 42.059 -0.002 0.000 0.903 235 L HN 0.232 nan 8.230 nan 0.000 0.435 236 L N -0.951 120.274 121.223 0.003 0.000 2.083 236 L HA -0.208 4.132 4.340 0.000 0.000 0.209 236 L C 2.458 179.333 176.870 0.008 0.000 1.083 236 L CA 1.734 56.577 54.840 0.005 0.000 0.752 236 L CB -0.579 41.483 42.059 0.005 0.000 0.899 236 L HN 0.292 nan 8.230 nan 0.000 0.433 237 M N -0.951 118.654 119.600 0.009 0.000 2.159 237 M HA -0.231 4.249 4.480 0.000 0.000 0.263 237 M C 2.232 178.541 176.300 0.016 0.000 1.063 237 M CA 1.969 57.278 55.300 0.015 0.000 1.110 237 M CB -0.197 32.411 32.600 0.013 0.000 1.374 237 M HN 0.473 nan 8.290 nan 0.000 0.411 238 E N -0.530 119.675 120.200 0.009 0.000 2.051 238 E HA -0.183 4.167 4.350 0.000 0.000 0.192 238 E C 1.743 178.349 176.600 0.009 0.000 0.991 238 E CA 1.806 58.210 56.400 0.007 0.000 0.799 238 E CB -0.001 29.699 29.700 -0.000 0.000 0.748 238 E HN 0.498 nan 8.360 nan 0.000 0.449 239 S N 0.765 116.469 115.700 0.007 0.000 2.383 239 S HA -0.146 4.324 4.470 0.000 0.000 0.229 239 S C 1.994 176.600 174.600 0.010 0.000 1.030 239 S CA 1.014 59.217 58.200 0.006 0.000 1.002 239 S CB -0.216 62.986 63.200 0.003 0.000 0.829 239 S HN 0.255 nan 8.310 nan 0.000 0.467 240 L N 0.252 121.484 121.223 0.014 0.000 2.027 240 L HA -0.078 4.262 4.340 0.000 0.000 0.206 240 L C 2.549 179.436 176.870 0.029 0.000 1.074 240 L CA 1.138 55.989 54.840 0.019 0.000 0.745 240 L CB -0.427 41.645 42.059 0.022 0.000 0.898 240 L HN 0.304 nan 8.230 nan 0.000 0.433 241 M N -0.007 119.617 119.600 0.040 0.000 2.202 241 M HA -0.180 4.300 4.480 0.000 0.000 0.262 241 M C 2.184 178.508 176.300 0.041 0.000 1.063 241 M CA 1.994 57.329 55.300 0.058 0.000 1.097 241 M CB -0.403 32.235 32.600 0.064 0.000 1.382 241 M HN 0.228 nan 8.290 nan 0.000 0.413 242 A N -1.980 120.854 122.820 0.023 0.000 1.898 242 A HA -0.137 4.183 4.320 0.000 0.000 0.216 242 A C 2.292 179.881 177.584 0.008 0.000 1.181 242 A CA 2.100 54.144 52.037 0.012 0.000 0.620 242 A CB -1.319 17.683 19.000 0.004 0.000 0.819 242 A HN 0.519 nan 8.150 nan 0.000 0.442 243 T N -1.156 113.403 114.554 0.008 0.000 2.904 243 T HA -0.053 4.297 4.350 0.000 0.000 0.267 243 T C 1.764 176.465 174.700 0.002 0.000 1.059 243 T CA 1.545 63.647 62.100 0.003 0.000 1.137 243 T CB -0.311 68.558 68.868 0.002 0.000 0.879 243 T HN 0.085 nan 8.240 nan 0.000 0.467 244 V N 1.582 121.500 119.914 0.007 0.000 2.307 244 V HA -0.031 4.089 4.120 0.000 0.000 0.245 244 V C 2.973 179.067 176.094 -0.000 0.000 1.045 244 V CA 1.724 64.024 62.300 0.000 0.000 1.024 244 V CB -1.223 30.601 31.823 0.002 0.000 0.651 244 V HN 0.568 nan 8.190 nan 0.000 0.449 245 A N 0.971 123.799 122.820 0.013 0.000 1.883 245 A HA -0.311 4.009 4.320 0.000 0.000 0.217 245 A C 2.150 179.734 177.584 0.001 0.000 1.186 245 A CA 2.322 54.367 52.037 0.013 0.000 0.624 245 A CB -0.585 18.429 19.000 0.024 0.000 0.822 245 A HN 0.736 nan 8.150 nan 0.000 0.444 246 Q N 0.297 120.096 119.800 -0.002 0.000 2.297 246 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 246 Q C 1.535 177.531 176.000 -0.007 0.000 0.962 246 Q CA 1.880 57.678 55.803 -0.008 0.000 0.879 246 Q CB -0.783 27.948 28.738 -0.011 0.000 0.947 246 Q HN 0.625 nan 8.270 nan 0.000 0.462 247 S N -1.016 114.680 115.700 -0.007 0.000 2.556 247 S HA 0.044 4.514 4.470 0.000 0.000 0.216 247 S C 0.344 174.939 174.600 -0.009 0.000 0.970 247 S CA -0.376 57.820 58.200 -0.007 0.000 0.912 247 S CB -0.140 63.056 63.200 -0.007 0.000 0.790 247 S HN 0.423 nan 8.310 nan 0.000 0.504 248 D N 1.162 121.556 120.400 -0.010 0.000 2.345 248 D HA 0.094 4.734 4.640 0.000 0.000 0.247 248 D C 0.907 177.202 176.300 -0.007 0.000 1.108 248 D CA -0.025 53.968 54.000 -0.012 0.000 0.894 248 D CB 1.369 42.160 40.800 -0.014 0.000 1.203 248 D HN 0.113 nan 8.370 nan 0.000 0.430 249 Q N 2.121 121.916 119.800 -0.008 0.000 2.096 249 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 249 Q C 1.525 177.525 176.000 0.000 0.000 0.982 249 Q CA 1.772 57.573 55.803 -0.003 0.000 0.850 249 Q CB -0.128 28.608 28.738 -0.004 0.000 0.901 249 Q HN 0.550 nan 8.270 nan 0.000 0.422 250 E N -0.400 119.800 120.200 -0.001 0.000 2.085 250 E HA -0.157 4.194 4.350 0.000 0.000 0.194 250 E C 1.670 178.273 176.600 0.006 0.000 0.994 250 E CA 1.591 57.993 56.400 0.003 0.000 0.801 250 E CB -0.585 29.116 29.700 0.002 0.000 0.743 250 E HN 0.397 nan 8.360 nan 0.000 0.453 251 A N 0.488 123.309 122.820 0.002 0.000 1.902 251 A HA -0.204 4.116 4.320 0.000 0.000 0.217 251 A C 2.085 179.671 177.584 0.003 0.000 1.181 251 A CA 1.905 53.941 52.037 -0.001 0.000 0.623 251 A CB -0.425 18.571 19.000 -0.006 0.000 0.818 251 A HN 0.230 nan 8.150 nan 0.000 0.443 252 K N -1.012 119.392 120.400 0.005 0.000 2.155 252 K HA -0.040 4.280 4.320 0.000 0.000 0.203 252 K C 2.032 178.645 176.600 0.021 0.000 1.052 252 K CA 1.528 57.821 56.287 0.010 0.000 0.948 252 K CB -0.239 32.265 32.500 0.008 0.000 0.728 252 K HN 0.444 nan 8.250 nan 0.000 0.448 253 T N 0.667 115.233 114.554 0.019 0.000 2.737 253 T HA -0.091 4.260 4.350 0.000 0.000 0.265 253 T C 1.803 176.526 174.700 0.040 0.000 1.038 253 T CA 1.141 63.256 62.100 0.025 0.000 1.144 253 T CB -0.073 68.806 68.868 0.018 0.000 0.866 253 T HN 0.183 nan 8.240 nan 0.000 0.434 254 R N 0.093 120.616 120.500 0.039 0.000 2.081 254 R HA 0.039 4.379 4.340 0.000 0.000 0.235 254 R C 2.337 178.693 176.300 0.094 0.000 1.131 254 R CA 1.149 57.285 56.100 0.060 0.000 0.960 254 R CB -0.444 29.880 30.300 0.040 0.000 0.856 254 R HN 0.290 nan 8.270 nan 0.000 0.436 255 I N 0.593 121.199 120.570 0.060 0.000 2.361 255 I HA -0.250 3.920 4.170 0.000 0.000 0.251 255 I C 2.397 178.585 176.117 0.117 0.000 1.133 255 I CA 1.261 62.605 61.300 0.073 0.000 1.413 255 I CB -0.079 37.931 38.000 0.017 0.000 1.073 255 I HN 0.083 nan 8.210 nan 0.000 0.424 256 R N 0.062 120.612 120.500 0.084 0.000 2.070 256 R HA -0.171 4.169 4.340 0.000 0.000 0.232 256 R C 2.342 178.700 176.300 0.097 0.000 1.138 256 R CA 1.706 57.852 56.100 0.077 0.000 0.936 256 R CB -0.733 29.597 30.300 0.049 0.000 0.839 256 R HN 0.386 nan 8.270 nan 0.000 0.429 257 A N 0.482 123.360 122.820 0.097 0.000 1.933 257 A HA -0.197 4.123 4.320 0.000 0.000 0.218 257 A C 1.968 179.632 177.584 0.133 0.000 1.175 257 A CA 1.160 53.252 52.037 0.092 0.000 0.628 257 A CB -0.621 18.418 19.000 0.064 0.000 0.814 257 A HN 0.373 nan 8.150 nan 0.000 0.444 258 F N -0.148 119.828 119.950 0.042 0.000 2.146 258 F HA -0.085 4.442 4.527 0.000 0.000 0.298 258 F C 1.640 177.483 175.800 0.071 0.000 1.096 258 F CA 1.320 59.357 58.000 0.062 0.000 1.275 258 F CB -0.010 39.014 39.000 0.040 0.000 1.008 258 F HN 0.135 nan 8.300 nan 0.000 0.480 259 L N -0.151 121.234 121.223 0.271 0.000 2.418 259 L HA -0.051 4.289 4.340 0.000 0.000 0.218 259 L C 1.510 178.415 176.870 0.058 0.000 1.125 259 L CA 1.160 56.095 54.840 0.159 0.000 0.835 259 L CB -1.098 41.057 42.059 0.160 0.000 0.953 259 L HN 0.046 nan 8.230 nan 0.000 0.454 260 D N -2.360 118.076 120.400 0.060 0.000 2.305 260 D HA -0.099 4.541 4.640 0.000 0.000 0.206 260 D C 2.027 178.350 176.300 0.039 0.000 0.974 260 D CA 0.630 54.654 54.000 0.041 0.000 0.871 260 D CB 0.186 41.015 40.800 0.049 0.000 0.947 260 D HN 0.401 nan 8.370 nan 0.000 0.516 261 H N 0.247 119.263 119.070 -0.090 0.000 2.465 261 H HA 0.123 4.679 4.556 0.000 0.000 0.289 261 H C 1.742 176.984 175.328 -0.144 0.000 1.022 261 H CA 0.626 56.599 56.048 -0.125 0.000 1.340 261 H CB 0.590 30.248 29.762 -0.173 0.000 1.437 261 H HN -0.061 nan 8.280 nan 0.000 0.539 262 K N 0.150 120.372 120.400 -0.297 0.000 2.155 262 K HA -0.042 4.278 4.320 0.000 0.000 0.203 262 K C 1.559 178.052 176.600 -0.177 0.000 1.052 262 K CA 1.429 57.541 56.287 -0.293 0.000 0.948 262 K CB 0.289 32.668 32.500 -0.202 0.000 0.728 262 K HN 0.248 nan 8.250 nan 0.000 0.448 263 T N 0.141 114.632 114.554 -0.105 0.000 3.088 263 T HA 0.055 4.405 4.350 0.000 0.000 0.259 263 T C 1.654 176.316 174.700 -0.063 0.000 1.122 263 T CA 0.673 62.735 62.100 -0.062 0.000 1.095 263 T CB 0.229 69.082 68.868 -0.025 0.000 0.930 263 T HN 0.196 nan 8.240 nan 0.000 0.508 264 A N 1.858 124.628 122.820 -0.083 0.000 1.930 264 A HA 0.021 4.341 4.320 0.000 0.000 0.215 264 A C 2.356 179.877 177.584 -0.104 0.000 1.176 264 A CA 0.832 52.829 52.037 -0.067 0.000 0.632 264 A CB -0.129 18.860 19.000 -0.017 0.000 0.819 264 A HN 0.142 nan 8.150 nan 0.000 0.445 265 K N -0.267 120.017 120.400 -0.193 0.000 1.980 265 K HA 0.113 4.433 4.320 0.000 0.000 0.208 265 K C 1.079 177.613 176.600 -0.111 0.000 1.043 265 K CA 0.680 56.858 56.287 -0.181 0.000 0.938 265 K CB -1.072 31.257 32.500 -0.285 0.000 0.724 265 K HN 0.251 nan 8.250 nan 0.000 0.438 266 V N 0.000 119.851 119.914 -0.105 0.000 2.409 266 V HA 0.000 4.120 4.120 0.000 0.000 0.244 266 V CA 0.000 62.260 62.300 -0.066 0.000 1.235 266 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556