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 1ime_1_B DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVC EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS CVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.559 176.519 0.066 0.000 1.175 5 W CA 0.000 57.460 57.345 0.192 0.000 1.226 5 W CB 0.000 29.629 29.460 0.281 0.000 1.126 6 Q N 2.029 121.945 119.800 0.193 0.000 2.173 6 Q HA -0.244 4.095 4.340 -0.001 0.000 0.208 6 Q C 1.710 177.722 176.000 0.020 0.000 0.989 6 Q CA 2.537 58.365 55.803 0.042 0.000 0.872 6 Q CB -0.319 28.434 28.738 0.026 0.000 0.909 6 Q HN 0.428 nan 8.270 nan 0.000 0.420 7 E N -1.411 118.842 120.200 0.088 0.000 2.085 7 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 7 E C 1.896 178.604 176.600 0.180 0.000 0.994 7 E CA 1.438 57.915 56.400 0.128 0.000 0.801 7 E CB -0.120 29.687 29.700 0.179 0.000 0.743 7 E HN 0.524 nan 8.360 nan 0.000 0.453 8 C N 0.617 120.018 119.300 0.169 0.000 2.413 8 C HA -0.147 4.312 4.460 -0.001 0.000 0.276 8 C C 2.733 177.759 174.990 0.060 0.000 1.236 8 C CA 0.773 59.873 59.018 0.135 0.000 1.735 8 C CB -0.880 26.806 27.740 -0.090 0.000 2.031 8 C HN 0.576 nan 8.230 nan 0.000 0.474 9 M N 1.651 121.001 119.600 -0.417 0.000 2.086 9 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 9 M C 1.563 177.697 176.300 -0.277 0.000 1.067 9 M CA 2.327 57.097 55.300 -0.884 0.000 1.116 9 M CB -0.479 31.492 32.600 -1.048 0.000 1.348 9 M HN 0.486 nan 8.290 nan 0.000 0.407 10 D N -1.152 119.187 120.400 -0.101 0.000 2.312 10 D HA -0.190 4.449 4.640 -0.001 0.000 0.211 10 D C 1.584 177.941 176.300 0.094 0.000 0.964 10 D CA 0.724 54.714 54.000 -0.017 0.000 0.877 10 D CB -0.527 40.274 40.800 0.001 0.000 0.924 10 D HN 0.408 nan 8.370 nan 0.000 0.515 11 Y N 1.841 122.156 120.300 0.025 0.000 2.220 11 Y HA 0.057 4.607 4.550 -0.001 0.000 0.291 11 Y C 2.428 178.366 175.900 0.064 0.000 1.129 11 Y CA 0.847 58.988 58.100 0.068 0.000 1.161 11 Y CB -0.695 37.865 38.460 0.167 0.000 0.997 11 Y HN 0.006 nan 8.280 nan 0.000 0.522 12 A N -0.620 122.259 122.820 0.098 0.000 1.917 12 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 12 A C 2.364 179.948 177.584 -0.000 0.000 1.182 12 A CA 2.270 54.362 52.037 0.093 0.000 0.633 12 A CB -1.310 17.893 19.000 0.338 0.000 0.819 12 A HN 0.312 nan 8.150 nan 0.000 0.448 13 V N 0.342 120.244 119.914 -0.020 0.000 2.548 13 V HA -0.183 3.937 4.120 -0.001 0.000 0.249 13 V C 2.802 178.837 176.094 -0.098 0.000 1.055 13 V CA 2.245 64.515 62.300 -0.050 0.000 1.065 13 V CB -1.143 30.649 31.823 -0.052 0.000 0.681 13 V HN 0.799 nan 8.190 nan 0.000 0.462 14 T N -1.160 113.341 114.554 -0.088 0.000 2.857 14 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 14 T C 1.845 176.453 174.700 -0.153 0.000 1.048 14 T CA 0.878 62.918 62.100 -0.100 0.000 1.139 14 T CB -0.307 68.544 68.868 -0.028 0.000 0.874 14 T HN 0.220 nan 8.240 nan 0.000 0.455 15 L N 1.743 122.827 121.223 -0.231 0.000 2.027 15 L HA 0.190 4.529 4.340 -0.001 0.000 0.206 15 L C 3.044 179.837 176.870 -0.129 0.000 1.074 15 L CA 1.633 56.328 54.840 -0.241 0.000 0.745 15 L CB -1.340 40.506 42.059 -0.355 0.000 0.898 15 L HN 0.345 nan 8.230 nan 0.000 0.433 16 A N -0.878 121.890 122.820 -0.088 0.000 1.908 16 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 16 A C 2.539 180.062 177.584 -0.102 0.000 1.181 16 A CA 1.893 53.917 52.037 -0.021 0.000 0.627 16 A CB -0.560 18.457 19.000 0.029 0.000 0.818 16 A HN 0.348 nan 8.150 nan 0.000 0.445 17 R N -0.143 120.190 120.500 -0.277 0.000 2.075 17 R HA -0.171 4.169 4.340 -0.001 0.000 0.232 17 R C 2.540 178.750 176.300 -0.150 0.000 1.126 17 R CA 1.710 57.539 56.100 -0.452 0.000 0.963 17 R CB -0.245 29.823 30.300 -0.387 0.000 0.858 17 R HN 0.859 nan 8.270 nan 0.000 0.435 18 Q N -0.826 118.921 119.800 -0.089 0.000 2.187 18 Q HA -0.001 4.338 4.340 -0.001 0.000 0.199 18 Q C 1.913 177.919 176.000 0.010 0.000 0.957 18 Q CA 1.135 56.921 55.803 -0.030 0.000 0.857 18 Q CB -0.164 28.549 28.738 -0.040 0.000 0.929 18 Q HN 0.267 nan 8.270 nan 0.000 0.453 19 A N 2.056 124.882 122.820 0.010 0.000 1.978 19 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 19 A C 2.382 180.021 177.584 0.093 0.000 1.170 19 A CA 1.654 53.711 52.037 0.033 0.000 0.636 19 A CB -1.210 17.805 19.000 0.025 0.000 0.810 19 A HN 0.550 nan 8.150 nan 0.000 0.448 20 G N -0.746 108.176 108.800 0.204 0.000 2.408 20 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 20 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 20 G C 1.423 176.459 174.900 0.227 0.000 1.150 20 G CA 0.880 46.175 45.100 0.325 0.000 0.776 20 G HN 0.652 nan 8.290 nan 0.000 0.542 21 E N -0.015 120.293 120.200 0.180 0.000 2.077 21 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 21 E C 2.767 179.417 176.600 0.083 0.000 0.989 21 E CA 0.944 57.415 56.400 0.118 0.000 0.800 21 E CB -0.100 29.645 29.700 0.074 0.000 0.746 21 E HN 0.300 nan 8.360 nan 0.000 0.452 22 V N 1.024 120.977 119.914 0.064 0.000 2.255 22 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 22 V C 2.409 178.545 176.094 0.071 0.000 1.051 22 V CA 1.581 63.911 62.300 0.050 0.000 1.018 22 V CB -0.597 31.240 31.823 0.023 0.000 0.641 22 V HN 0.135 nan 8.190 nan 0.000 0.445 23 V N -1.302 118.651 119.914 0.065 0.000 2.332 23 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 23 V C 2.511 178.713 176.094 0.180 0.000 1.055 23 V CA 2.294 64.646 62.300 0.086 0.000 1.038 23 V CB -0.759 31.068 31.823 0.007 0.000 0.651 23 V HN 0.670 nan 8.190 nan 0.000 0.450 24 C N -0.535 118.835 119.300 0.116 0.000 2.432 24 C HA -0.112 4.348 4.460 -0.001 0.000 0.280 24 C C 2.755 177.794 174.990 0.082 0.000 1.353 24 C CA 1.298 60.372 59.018 0.093 0.000 1.766 24 C CB -0.749 27.027 27.740 0.061 0.000 1.924 24 C HN 0.685 nan 8.230 nan 0.000 0.509 25 E N 0.655 120.903 120.200 0.080 0.000 2.046 25 E HA -0.105 4.245 4.350 -0.001 0.000 0.190 25 E C 2.230 178.874 176.600 0.074 0.000 0.982 25 E CA 1.058 57.494 56.400 0.060 0.000 0.800 25 E CB -0.166 29.563 29.700 0.049 0.000 0.756 25 E HN 0.555 nan 8.360 nan 0.000 0.449 26 A N 1.353 124.251 122.820 0.131 0.000 2.024 26 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 26 A C 2.144 179.781 177.584 0.089 0.000 1.164 26 A CA 0.998 53.137 52.037 0.170 0.000 0.643 26 A CB -0.635 18.553 19.000 0.314 0.000 0.806 26 A HN 0.474 nan 8.150 nan 0.000 0.451 27 I N -0.325 120.291 120.570 0.075 0.000 2.756 27 I HA -0.187 3.983 4.170 -0.001 0.000 0.262 27 I C 1.869 177.888 176.117 -0.163 0.000 1.225 27 I CA 1.635 62.830 61.300 -0.176 0.000 1.472 27 I CB -0.019 37.965 38.000 -0.026 0.000 1.094 27 I HN 0.495 nan 8.210 nan 0.000 0.454 28 K N -0.780 119.577 120.400 -0.072 0.000 2.397 28 K HA 0.223 4.543 4.320 -0.001 0.000 0.202 28 K C -0.036 176.532 176.600 -0.054 0.000 1.022 28 K CA -0.272 55.978 56.287 -0.062 0.000 1.141 28 K CB -0.061 32.419 32.500 -0.034 0.000 0.857 28 K HN 0.302 nan 8.250 nan 0.000 0.514 29 N N 1.500 120.165 118.700 -0.057 0.000 2.531 29 N HA 0.084 4.824 4.740 -0.001 0.000 0.290 29 N C -1.253 174.222 175.510 -0.059 0.000 1.257 29 N CA -1.164 51.863 53.050 -0.039 0.000 0.863 29 N CB 1.189 39.670 38.487 -0.010 0.000 1.320 29 N HN 0.212 nan 8.380 nan 0.000 0.538 30 E N 0.506 120.682 120.200 -0.040 0.000 2.404 30 E HA 0.241 4.590 4.350 -0.001 0.000 0.261 30 E C -0.974 175.605 176.600 -0.035 0.000 1.074 30 E CA 0.191 56.565 56.400 -0.043 0.000 0.917 30 E CB 0.724 30.408 29.700 -0.027 0.000 0.965 30 E HN 0.339 nan 8.360 nan 0.000 0.433 31 M N 1.731 121.306 119.600 -0.041 0.000 2.572 31 M HA 0.291 4.771 4.480 -0.001 0.000 0.299 31 M C -0.940 175.362 176.300 0.004 0.000 1.205 31 M CA -0.565 54.730 55.300 -0.007 0.000 0.876 31 M CB 2.412 34.998 32.600 -0.024 0.000 1.728 31 M HN 0.434 nan 8.290 nan 0.000 0.458 32 N N 0.842 119.559 118.700 0.029 0.000 2.420 32 N HA 0.392 5.131 4.740 -0.001 0.000 0.249 32 N C -1.415 174.116 175.510 0.034 0.000 1.033 32 N CA -0.404 52.659 53.050 0.022 0.000 0.944 32 N CB 1.091 39.591 38.487 0.022 0.000 1.113 32 N HN 0.256 nan 8.380 nan 0.000 0.502 33 V N 4.128 124.053 119.914 0.019 0.000 2.350 33 V HA 0.360 4.480 4.120 -0.001 0.000 0.276 33 V C 0.179 176.284 176.094 0.019 0.000 1.028 33 V CA -0.329 61.986 62.300 0.025 0.000 0.860 33 V CB 0.793 32.618 31.823 0.004 0.000 0.990 33 V HN 0.651 nan 8.190 nan 0.000 0.453 34 M N 4.946 124.562 119.600 0.026 0.000 2.777 34 M HA 0.661 5.140 4.480 -0.001 0.000 0.307 34 M C -0.957 175.356 176.300 0.022 0.000 1.228 34 M CA -0.628 54.683 55.300 0.018 0.000 0.871 34 M CB 2.213 34.821 32.600 0.013 0.000 1.721 34 M HN 0.340 nan 8.290 nan 0.000 0.487 35 L N 0.839 122.072 121.223 0.017 0.000 2.329 35 L HA 0.515 4.855 4.340 -0.001 0.000 0.279 35 L C 0.126 177.006 176.870 0.016 0.000 1.014 35 L CA -0.694 54.158 54.840 0.021 0.000 0.814 35 L CB 1.624 43.694 42.059 0.019 0.000 1.257 35 L HN 0.752 nan 8.230 nan 0.000 0.424 36 K N 0.733 121.146 120.400 0.020 0.000 4.183 36 K HA 0.161 4.481 4.320 -0.001 0.000 0.171 36 K C 1.520 178.133 176.600 0.023 0.000 1.146 36 K CA 0.585 56.881 56.287 0.016 0.000 1.795 36 K CB -0.040 32.469 32.500 0.015 0.000 2.483 36 K HN 0.661 nan 8.250 nan 0.000 0.523 37 S N 0.527 116.246 115.700 0.033 0.000 2.522 37 S HA -0.014 4.456 4.470 -0.001 0.000 0.227 37 S C 0.755 175.375 174.600 0.033 0.000 0.986 37 S CA 0.292 58.512 58.200 0.035 0.000 0.929 37 S CB -0.279 62.948 63.200 0.046 0.000 0.769 37 S HN 0.422 nan 8.310 nan 0.000 0.529 38 S N -0.559 115.161 115.700 0.034 0.000 2.672 38 S HA 0.557 5.027 4.470 -0.001 0.000 0.271 38 S C -2.989 171.629 174.600 0.030 0.000 1.171 38 S CA -1.166 57.052 58.200 0.030 0.000 0.817 38 S CB 0.794 64.013 63.200 0.032 0.000 1.150 38 S HN -0.065 nan 8.310 nan 0.000 0.478 39 P HA -0.019 nan 4.420 nan 0.000 0.221 39 P C 1.244 178.565 177.300 0.035 0.000 1.145 39 P CA 1.298 64.414 63.100 0.027 0.000 0.795 39 P CB -0.099 31.615 31.700 0.023 0.000 0.775 40 V N -5.293 114.644 119.914 0.038 0.000 3.578 40 V HA 0.251 4.370 4.120 -0.001 0.000 0.290 40 V C 0.360 176.487 176.094 0.055 0.000 1.376 40 V CA -0.064 62.264 62.300 0.046 0.000 1.083 40 V CB -0.506 31.339 31.823 0.037 0.000 0.911 40 V HN -0.110 nan 8.190 nan 0.000 0.433 41 D N 1.720 122.152 120.400 0.054 0.000 2.396 41 D HA 0.502 5.141 4.640 -0.001 0.000 0.225 41 D C -0.389 175.944 176.300 0.056 0.000 1.121 41 D CA -0.068 53.969 54.000 0.063 0.000 0.853 41 D CB 0.665 41.503 40.800 0.064 0.000 1.043 41 D HN 0.413 nan 8.370 nan 0.000 0.500 42 L N 2.817 124.079 121.223 0.065 0.000 2.322 42 L HA 0.753 5.093 4.340 -0.001 0.000 0.269 42 L C -0.322 176.580 176.870 0.054 0.000 1.012 42 L CA -1.287 53.590 54.840 0.062 0.000 0.815 42 L CB 1.992 44.099 42.059 0.080 0.000 1.295 42 L HN 0.130 nan 8.230 nan 0.000 0.438 43 V N 0.468 120.409 119.914 0.044 0.000 3.012 43 V HA 0.717 4.836 4.120 -0.001 0.000 0.307 43 V C -0.620 175.500 176.094 0.043 0.000 1.166 43 V CA -0.073 62.243 62.300 0.027 0.000 0.974 43 V CB 2.731 34.552 31.823 -0.004 0.000 1.040 43 V HN 0.975 nan 8.190 nan 0.000 0.428 44 T N 2.277 116.857 114.554 0.043 0.000 2.916 44 T HA 0.733 5.083 4.350 -0.001 0.000 0.292 44 T C 1.009 175.726 174.700 0.028 0.000 1.064 44 T CA 0.000 62.145 62.100 0.074 0.000 1.011 44 T CB 1.821 70.811 68.868 0.205 0.000 1.152 44 T HN 1.414 nan 8.240 nan 0.000 0.510 45 A N 0.849 123.691 122.820 0.036 0.000 2.024 45 A HA 0.008 4.327 4.320 -0.001 0.000 0.220 45 A C 2.221 179.803 177.584 -0.003 0.000 1.164 45 A CA 2.188 54.232 52.037 0.012 0.000 0.643 45 A CB -1.698 17.314 19.000 0.020 0.000 0.806 45 A HN 0.934 nan 8.150 nan 0.000 0.451 46 T N 0.197 114.757 114.554 0.010 0.000 2.867 46 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 46 T C 1.338 175.962 174.700 -0.127 0.000 1.057 46 T CA 1.645 63.718 62.100 -0.045 0.000 1.136 46 T CB -0.434 68.415 68.868 -0.032 0.000 0.874 46 T HN 0.609 nan 8.240 nan 0.000 0.466 47 D N 1.386 121.697 120.400 -0.149 0.000 2.078 47 D HA -0.102 4.538 4.640 -0.001 0.000 0.193 47 D C 2.436 178.668 176.300 -0.113 0.000 0.990 47 D CA 1.101 55.008 54.000 -0.154 0.000 0.827 47 D CB -0.212 40.511 40.800 -0.127 0.000 0.975 47 D HN 0.425 nan 8.370 nan 0.000 0.451 48 Q N 0.264 120.010 119.800 -0.089 0.000 2.096 48 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 48 Q C 2.109 178.065 176.000 -0.073 0.000 0.982 48 Q CA 1.189 56.944 55.803 -0.080 0.000 0.850 48 Q CB -0.121 28.580 28.738 -0.062 0.000 0.901 48 Q HN 0.219 nan 8.270 nan 0.000 0.422 49 K N 0.559 120.922 120.400 -0.061 0.000 2.026 49 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 49 K C 1.948 178.511 176.600 -0.061 0.000 1.048 49 K CA 1.342 57.597 56.287 -0.052 0.000 0.929 49 K CB 0.036 32.514 32.500 -0.036 0.000 0.713 49 K HN 0.046 nan 8.250 nan 0.000 0.439 50 V N 1.384 121.256 119.914 -0.070 0.000 2.427 50 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 50 V C 2.272 178.325 176.094 -0.069 0.000 1.051 50 V CA 1.958 64.219 62.300 -0.065 0.000 1.048 50 V CB -0.372 31.408 31.823 -0.072 0.000 0.666 50 V HN 0.453 nan 8.190 nan 0.000 0.456 51 E N 0.163 120.314 120.200 -0.081 0.000 2.106 51 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 51 E C 2.270 178.811 176.600 -0.097 0.000 0.984 51 E CA 1.062 57.412 56.400 -0.084 0.000 0.806 51 E CB 0.017 29.655 29.700 -0.103 0.000 0.750 51 E HN 0.545 nan 8.360 nan 0.000 0.458 52 K N 0.304 120.646 120.400 -0.096 0.000 2.057 52 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 52 K C 2.290 178.827 176.600 -0.104 0.000 1.049 52 K CA 1.592 57.816 56.287 -0.104 0.000 0.931 52 K CB -0.236 32.214 32.500 -0.084 0.000 0.714 52 K HN 0.270 nan 8.250 nan 0.000 0.440 53 M N 1.149 120.698 119.600 -0.084 0.000 2.065 53 M HA -0.224 4.255 4.480 -0.001 0.000 0.259 53 M C 1.964 178.205 176.300 -0.098 0.000 1.069 53 M CA 1.717 56.970 55.300 -0.078 0.000 1.110 53 M CB -0.145 32.418 32.600 -0.062 0.000 1.328 53 M HN 0.125 nan 8.290 nan 0.000 0.405 54 L N 0.192 121.356 121.223 -0.098 0.000 1.994 54 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 54 L C 2.473 179.256 176.870 -0.146 0.000 1.071 54 L CA 1.399 56.173 54.840 -0.111 0.000 0.745 54 L CB -0.682 41.340 42.059 -0.062 0.000 0.892 54 L HN 0.383 nan 8.230 nan 0.000 0.431 55 I N -0.270 120.190 120.570 -0.185 0.000 2.361 55 I HA -0.262 3.908 4.170 -0.001 0.000 0.251 55 I C 2.765 178.645 176.117 -0.394 0.000 1.133 55 I CA 1.432 62.499 61.300 -0.388 0.000 1.413 55 I CB -0.270 37.456 38.000 -0.458 0.000 1.073 55 I HN 0.370 nan 8.210 nan 0.000 0.424 56 S N -0.156 115.403 115.700 -0.233 0.000 2.371 56 S HA -0.120 4.350 4.470 -0.001 0.000 0.224 56 S C 2.087 176.629 174.600 -0.096 0.000 1.029 56 S CA 1.244 59.345 58.200 -0.164 0.000 0.978 56 S CB -0.495 62.635 63.200 -0.115 0.000 0.833 56 S HN 0.319 nan 8.310 nan 0.000 0.466 57 S N 2.186 117.844 115.700 -0.069 0.000 2.382 57 S HA 0.104 4.573 4.470 -0.001 0.000 0.228 57 S C 1.802 176.471 174.600 0.116 0.000 1.027 57 S CA 1.398 59.612 58.200 0.023 0.000 0.991 57 S CB -0.533 62.657 63.200 -0.018 0.000 0.823 57 S HN 0.523 nan 8.310 nan 0.000 0.469 58 I N 1.193 121.771 120.570 0.013 0.000 2.286 58 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 58 I C 2.366 178.586 176.117 0.173 0.000 1.104 58 I CA 1.033 62.374 61.300 0.067 0.000 1.397 58 I CB -0.262 37.594 38.000 -0.239 0.000 1.072 58 I HN 0.189 nan 8.210 nan 0.000 0.417 59 K N 0.865 121.321 120.400 0.095 0.000 2.103 59 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 59 K C 1.971 178.600 176.600 0.048 0.000 1.048 59 K CA 1.505 57.860 56.287 0.113 0.000 0.930 59 K CB -0.137 32.336 32.500 -0.046 0.000 0.716 59 K HN 0.350 nan 8.250 nan 0.000 0.444 60 E N 0.665 120.865 120.200 -0.000 0.000 2.049 60 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 60 E C 1.691 178.223 176.600 -0.115 0.000 1.007 60 E CA 1.472 57.848 56.400 -0.041 0.000 0.809 60 E CB 0.059 29.740 29.700 -0.031 0.000 0.749 60 E HN 0.223 nan 8.360 nan 0.000 0.450 61 K N -0.624 119.663 120.400 -0.188 0.000 2.379 61 K HA 0.027 4.347 4.320 -0.001 0.000 0.194 61 K C -0.132 176.022 176.600 -0.743 0.000 1.031 61 K CA 0.302 56.285 56.287 -0.506 0.000 1.037 61 K CB 0.582 32.611 32.500 -0.785 0.000 0.824 61 K HN 0.161 nan 8.250 nan 0.000 0.516 62 Y N -0.422 119.843 120.300 -0.058 0.000 2.558 62 Y HA 0.218 4.768 4.550 -0.001 0.000 0.316 62 Y C -2.248 173.639 175.900 -0.020 0.000 0.967 62 Y CA -2.166 55.840 58.100 -0.157 0.000 1.126 62 Y CB 1.023 39.164 38.460 -0.533 0.000 1.155 62 Y HN -0.018 nan 8.280 nan 0.000 0.628 63 P HA -0.184 nan 4.420 nan 0.000 0.218 63 P C 1.399 178.864 177.300 0.276 0.000 1.146 63 P CA 1.971 65.188 63.100 0.196 0.000 0.813 63 P CB 0.273 32.041 31.700 0.114 0.000 0.778 64 S N -2.922 112.980 115.700 0.337 0.000 2.489 64 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 64 S C 0.894 175.748 174.600 0.423 0.000 0.995 64 S CA 0.259 58.676 58.200 0.362 0.000 0.934 64 S CB -1.130 62.292 63.200 0.369 0.000 0.771 64 S HN 0.324 nan 8.310 nan 0.000 0.522 65 H N 1.462 120.702 119.070 0.283 0.000 2.607 65 H HA 0.394 4.950 4.556 -0.001 0.000 0.367 65 H C 0.067 175.442 175.328 0.079 0.000 1.181 65 H CA -0.349 55.818 56.048 0.198 0.000 1.402 65 H CB 0.705 30.657 29.762 0.317 0.000 1.474 65 H HN 0.203 nan 8.280 nan 0.000 0.596 66 S N 0.847 116.584 115.700 0.063 0.000 2.713 66 S HA 0.471 4.940 4.470 -0.001 0.000 0.283 66 S C -0.857 173.644 174.600 -0.165 0.000 1.161 66 S CA -0.657 57.578 58.200 0.059 0.000 0.999 66 S CB 0.799 64.026 63.200 0.046 0.000 1.039 66 S HN 0.341 nan 8.310 nan 0.000 0.548 67 F N 0.457 120.544 119.950 0.229 0.000 2.574 67 F HA 0.538 5.065 4.527 -0.001 0.000 0.313 67 F C -0.567 175.327 175.800 0.156 0.000 1.130 67 F CA -0.589 57.550 58.000 0.231 0.000 0.936 67 F CB 1.150 40.245 39.000 0.159 0.000 1.219 67 F HN 0.276 nan 8.300 nan 0.000 0.445 68 I N 2.449 123.205 120.570 0.311 0.000 2.436 68 I HA 0.741 4.911 4.170 -0.001 0.000 0.289 68 I C -0.021 176.227 176.117 0.219 0.000 1.010 68 I CA -0.554 60.892 61.300 0.244 0.000 1.098 68 I CB 1.978 40.130 38.000 0.253 0.000 1.266 68 I HN 0.717 nan 8.210 nan 0.000 0.434 69 G N 3.372 112.204 108.800 0.054 0.000 2.612 69 G HA2 0.299 4.259 3.960 -0.001 0.000 0.298 69 G HA3 0.299 4.259 3.960 -0.001 0.000 0.298 69 G C 0.068 174.661 174.900 -0.511 0.000 1.336 69 G CA -0.338 44.702 45.100 -0.100 0.000 0.953 69 G HN 0.711 nan 8.290 nan 0.000 0.482 70 E N 0.040 119.727 120.200 -0.855 0.000 2.051 70 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 70 E C 1.662 177.833 176.600 -0.715 0.000 0.991 70 E CA 1.303 56.855 56.400 -1.414 0.000 0.799 70 E CB 0.179 29.150 29.700 -1.215 0.000 0.748 70 E HN 0.423 nan 8.360 nan 0.000 0.449 71 E N 0.239 120.187 120.200 -0.420 0.000 2.158 71 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 71 E C 2.191 178.670 176.600 -0.202 0.000 0.982 71 E CA 0.611 56.856 56.400 -0.258 0.000 0.823 71 E CB -0.162 29.429 29.700 -0.182 0.000 0.766 71 E HN 0.130 nan 8.360 nan 0.000 0.468 72 S N 0.653 116.235 115.700 -0.197 0.000 2.368 72 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 72 S C 2.179 176.704 174.600 -0.124 0.000 1.030 72 S CA 1.074 59.196 58.200 -0.130 0.000 0.999 72 S CB -0.194 62.951 63.200 -0.091 0.000 0.844 72 S HN 0.069 nan 8.310 nan 0.000 0.459 73 V N 1.842 121.643 119.914 -0.188 0.000 2.626 73 V HA -0.111 4.009 4.120 -0.001 0.000 0.252 73 V C 2.527 178.561 176.094 -0.100 0.000 1.067 73 V CA 1.392 63.620 62.300 -0.119 0.000 1.081 73 V CB -1.109 30.633 31.823 -0.134 0.000 0.686 73 V HN 0.528 nan 8.190 nan 0.000 0.468 74 A N 0.185 122.914 122.820 -0.152 0.000 1.930 74 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 74 A C 1.944 179.489 177.584 -0.064 0.000 1.175 74 A CA 1.389 53.368 52.037 -0.097 0.000 0.627 74 A CB -0.429 18.502 19.000 -0.116 0.000 0.815 74 A HN 0.592 nan 8.150 nan 0.000 0.443 75 A N -0.845 121.932 122.820 -0.071 0.000 3.019 75 A HA 0.457 4.776 4.320 -0.001 0.000 0.262 75 A C 1.563 179.127 177.584 -0.033 0.000 1.509 75 A CA 0.732 52.740 52.037 -0.048 0.000 1.159 75 A CB -1.645 17.322 19.000 -0.056 0.000 1.042 75 A HN 1.819 nan 8.150 nan 0.000 0.641 76 G N -0.638 108.148 108.800 -0.023 0.000 2.196 76 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.268 76 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.268 76 G C 0.301 175.202 174.900 0.002 0.000 0.975 76 G CA 0.685 45.781 45.100 -0.006 0.000 0.648 76 G HN 0.586 nan 8.290 nan 0.000 0.538 77 E N -0.071 120.126 120.200 -0.005 0.000 2.435 77 E HA 0.393 4.742 4.350 -0.001 0.000 0.254 77 E C 0.510 177.132 176.600 0.036 0.000 1.289 77 E CA -0.034 56.374 56.400 0.015 0.000 0.983 77 E CB 0.413 30.120 29.700 0.011 0.000 1.010 77 E HN 0.208 nan 8.360 nan 0.000 0.509 78 K N 0.182 120.616 120.400 0.056 0.000 2.267 78 K HA 0.298 4.618 4.320 -0.001 0.000 0.246 78 K C -0.878 175.783 176.600 0.103 0.000 0.954 78 K CA -0.520 55.811 56.287 0.072 0.000 0.824 78 K CB 1.450 33.986 32.500 0.059 0.000 1.167 78 K HN 0.384 nan 8.250 nan 0.000 0.431 79 S N 2.585 118.360 115.700 0.125 0.000 2.497 79 S HA 0.326 4.796 4.470 -0.001 0.000 0.176 79 S C -0.016 174.637 174.600 0.088 0.000 1.445 79 S CA -0.769 57.522 58.200 0.152 0.000 1.092 79 S CB -0.480 62.870 63.200 0.250 0.000 1.216 79 S HN 0.463 nan 8.310 nan 0.000 0.486 80 I N 2.437 123.043 120.570 0.061 0.000 2.404 80 I HA 0.574 4.744 4.170 -0.001 0.000 0.293 80 I C -0.925 175.201 176.117 0.014 0.000 0.992 80 I CA -1.257 60.059 61.300 0.027 0.000 1.149 80 I CB 1.584 39.596 38.000 0.021 0.000 1.315 80 I HN 0.499 nan 8.210 nan 0.000 0.446 81 L N 8.254 129.468 121.223 -0.015 0.000 2.289 81 L HA 0.708 5.047 4.340 -0.001 0.000 0.285 81 L C 0.035 176.871 176.870 -0.057 0.000 1.049 81 L CA 0.340 55.155 54.840 -0.041 0.000 0.804 81 L CB 1.210 43.232 42.059 -0.063 0.000 1.195 81 L HN 0.826 nan 8.230 nan 0.000 0.428 82 T N -0.454 114.059 114.554 -0.069 0.000 2.905 82 T HA 0.409 4.759 4.350 -0.001 0.000 0.283 82 T C 0.399 175.031 174.700 -0.113 0.000 1.031 82 T CA -0.577 61.481 62.100 -0.071 0.000 1.002 82 T CB 0.967 69.809 68.868 -0.042 0.000 1.200 82 T HN 0.516 nan 8.240 nan 0.000 0.560 83 D N 0.456 120.794 120.400 -0.103 0.000 2.378 83 D HA 0.085 4.724 4.640 -0.001 0.000 0.227 83 D C 0.458 176.656 176.300 -0.171 0.000 1.012 83 D CA 0.380 54.300 54.000 -0.133 0.000 0.905 83 D CB -0.420 40.327 40.800 -0.089 0.000 0.895 83 D HN 0.457 nan 8.370 nan 0.000 0.532 84 N N 1.145 119.753 118.700 -0.152 0.000 2.479 84 N HA 0.051 4.790 4.740 -0.001 0.000 0.257 84 N C -2.617 172.692 175.510 -0.335 0.000 1.232 84 N CA -1.426 51.522 53.050 -0.170 0.000 0.920 84 N CB 0.699 39.134 38.487 -0.087 0.000 1.105 84 N HN -0.220 nan 8.380 nan 0.000 0.444 85 P HA 0.005 nan 4.420 nan 0.000 0.256 85 P C -1.053 175.862 177.300 -0.642 0.000 1.189 85 P CA 0.570 63.168 63.100 -0.837 0.000 0.808 85 P CB 0.055 31.233 31.700 -0.871 0.000 0.793 86 T N 3.829 117.933 114.554 -0.750 0.000 2.824 86 T HA 0.363 4.713 4.350 -0.001 0.000 0.280 86 T C -0.661 173.808 174.700 -0.385 0.000 0.995 86 T CA -0.342 61.516 62.100 -0.403 0.000 1.009 86 T CB 0.640 69.347 68.868 -0.268 0.000 0.955 86 T HN 0.196 nan 8.240 nan 0.000 0.452 87 W N 2.635 123.864 121.300 -0.118 0.000 2.391 87 W HA 0.642 5.302 4.660 -0.001 0.000 0.311 87 W C -0.403 176.156 176.519 0.067 0.000 1.087 87 W CA -0.792 56.578 57.345 0.040 0.000 1.209 87 W CB 0.515 29.971 29.460 -0.007 0.000 1.273 87 W HN 0.401 nan 8.180 nan 0.000 0.482 88 I N 5.270 126.010 120.570 0.282 0.000 2.382 88 I HA 0.408 4.577 4.170 -0.001 0.000 0.286 88 I C -0.441 175.852 176.117 0.294 0.000 1.002 88 I CA -0.713 60.743 61.300 0.261 0.000 1.135 88 I CB 0.858 38.962 38.000 0.173 0.000 1.288 88 I HN 0.218 nan 8.210 nan 0.000 0.448 89 I N 5.355 126.099 120.570 0.290 0.000 2.509 89 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 89 I C -0.940 175.285 176.117 0.179 0.000 1.020 89 I CA -0.402 61.035 61.300 0.229 0.000 1.088 89 I CB 2.107 40.225 38.000 0.197 0.000 1.267 89 I HN 0.461 nan 8.210 nan 0.000 0.430 90 D N 7.840 128.344 120.400 0.172 0.000 2.549 90 D HA 0.325 4.965 4.640 -0.001 0.000 0.251 90 D C -2.023 174.315 176.300 0.064 0.000 1.153 90 D CA -2.159 51.910 54.000 0.115 0.000 0.861 90 D CB 2.685 43.639 40.800 0.257 0.000 1.207 90 D HN 0.117 nan 8.370 nan 0.000 0.543 91 P HA 0.035 nan 4.420 nan 0.000 0.217 91 P C 0.305 177.580 177.300 -0.042 0.000 1.151 91 P CA 0.704 63.786 63.100 -0.029 0.000 0.828 91 P CB 0.909 32.564 31.700 -0.076 0.000 0.788 92 I N -0.182 120.358 120.570 -0.051 0.000 2.540 92 I HA 0.249 4.418 4.170 -0.001 0.000 0.280 92 I C -0.933 175.194 176.117 0.018 0.000 1.083 92 I CA -0.747 60.514 61.300 -0.066 0.000 1.080 92 I CB 1.932 39.805 38.000 -0.212 0.000 1.205 92 I HN -0.274 nan 8.210 nan 0.000 0.459 93 D N 4.883 125.322 120.400 0.065 0.000 2.313 93 D HA 0.562 5.202 4.640 -0.001 0.000 0.239 93 D C 0.769 177.131 176.300 0.103 0.000 1.142 93 D CA 0.649 54.711 54.000 0.103 0.000 0.847 93 D CB 1.093 41.957 40.800 0.107 0.000 1.082 93 D HN 0.818 nan 8.370 nan 0.000 0.480 94 G N 2.516 111.389 108.800 0.122 0.000 2.237 94 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.153 94 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.153 94 G C 1.063 176.076 174.900 0.188 0.000 1.039 94 G CA 0.168 45.365 45.100 0.161 0.000 0.719 94 G HN 0.520 nan 8.290 nan 0.000 0.491 95 T N 0.397 115.043 114.554 0.153 0.000 2.746 95 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 95 T C 2.598 177.450 174.700 0.254 0.000 1.039 95 T CA 2.216 64.426 62.100 0.185 0.000 1.142 95 T CB -0.258 68.676 68.868 0.110 0.000 0.866 95 T HN 0.448 nan 8.240 nan 0.000 0.444 96 T N 2.461 117.135 114.554 0.200 0.000 2.746 96 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 96 T C 2.047 176.915 174.700 0.279 0.000 1.039 96 T CA 1.074 63.304 62.100 0.217 0.000 1.142 96 T CB -0.401 68.551 68.868 0.140 0.000 0.866 96 T HN 0.287 nan 8.240 nan 0.000 0.444 97 N N 0.868 119.723 118.700 0.258 0.000 2.084 97 N HA -0.042 4.698 4.740 -0.001 0.000 0.190 97 N C 1.461 177.176 175.510 0.341 0.000 1.030 97 N CA 0.847 54.099 53.050 0.337 0.000 0.849 97 N CB -0.641 38.094 38.487 0.412 0.000 1.012 97 N HN 0.389 nan 8.380 nan 0.000 0.423 98 F N 1.586 121.633 119.950 0.162 0.000 2.069 98 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 98 F C 2.112 177.959 175.800 0.078 0.000 1.113 98 F CA 1.037 59.098 58.000 0.102 0.000 1.214 98 F CB -0.523 38.520 39.000 0.072 0.000 0.978 98 F HN -0.192 nan 8.300 nan 0.000 0.474 99 V N 0.150 120.091 119.914 0.045 0.000 2.392 99 V HA -0.334 3.786 4.120 -0.001 0.000 0.249 99 V C 2.217 178.179 176.094 -0.220 0.000 1.059 99 V CA 2.320 64.545 62.300 -0.125 0.000 1.051 99 V CB -0.902 30.916 31.823 -0.009 0.000 0.658 99 V HN 0.467 nan 8.190 nan 0.000 0.455 100 H N -0.527 118.542 119.070 -0.003 0.000 2.539 100 H HA 0.221 4.777 4.556 -0.001 0.000 0.269 100 H C 1.123 176.466 175.328 0.024 0.000 0.980 100 H CA 0.175 56.236 56.048 0.021 0.000 1.152 100 H CB 0.207 30.010 29.762 0.067 0.000 1.407 100 H HN 0.378 nan 8.280 nan 0.000 0.564 101 R N -0.840 119.696 120.500 0.059 0.000 3.770 101 R HA -0.201 4.139 4.340 -0.001 0.000 0.305 101 R C -0.391 175.968 176.300 0.099 0.000 1.184 101 R CA 0.284 56.395 56.100 0.019 0.000 0.823 101 R CB -2.479 27.801 30.300 -0.033 0.000 1.285 101 R HN 0.086 nan 8.270 nan 0.000 0.499 102 F N 3.207 123.192 119.950 0.058 0.000 2.504 102 F HA 0.197 4.723 4.527 -0.001 0.000 0.369 102 F C -1.219 174.583 175.800 0.004 0.000 1.082 102 F CA -2.262 55.775 58.000 0.061 0.000 1.216 102 F CB 0.764 39.835 39.000 0.118 0.000 1.108 102 F HN -0.132 nan 8.300 nan 0.000 0.554 103 P HA 0.059 nan 4.420 nan 0.000 0.235 103 P C -1.192 175.608 177.300 -0.832 0.000 1.725 103 P CA 0.438 63.169 63.100 -0.615 0.000 0.894 103 P CB -0.689 30.592 31.700 -0.699 0.000 1.704 104 F N 0.734 120.685 119.950 0.001 0.000 2.716 104 F HA 0.269 4.796 4.527 -0.001 0.000 0.354 104 F C 0.069 175.928 175.800 0.097 0.000 1.168 104 F CA -1.116 56.910 58.000 0.044 0.000 1.045 104 F CB 1.896 40.946 39.000 0.083 0.000 1.311 104 F HN -0.219 nan 8.300 nan 0.000 0.477 105 V N 0.258 120.286 119.914 0.189 0.000 2.733 105 V HA 1.013 5.132 4.120 -0.001 0.000 0.306 105 V C -0.791 175.351 176.094 0.079 0.000 1.084 105 V CA -1.072 61.321 62.300 0.155 0.000 0.905 105 V CB 1.228 33.158 31.823 0.178 0.000 1.010 105 V HN 0.801 nan 8.190 nan 0.000 0.424 106 A N 3.265 126.129 122.820 0.073 0.000 2.454 106 A HA 0.955 5.275 4.320 -0.001 0.000 0.302 106 A C -0.811 176.815 177.584 0.070 0.000 1.079 106 A CA -0.840 51.232 52.037 0.058 0.000 0.731 106 A CB 2.189 21.233 19.000 0.073 0.000 1.299 106 A HN 1.356 nan 8.150 nan 0.000 0.413 107 V N 1.190 121.168 119.914 0.106 0.000 2.427 107 V HA 0.639 4.759 4.120 -0.001 0.000 0.286 107 V C 0.428 176.615 176.094 0.155 0.000 1.034 107 V CA -0.283 62.091 62.300 0.123 0.000 0.893 107 V CB 1.392 33.309 31.823 0.158 0.000 0.982 107 V HN 0.874 nan 8.190 nan 0.000 0.452 108 S N 5.505 121.294 115.700 0.148 0.000 2.519 108 S HA 0.748 5.218 4.470 -0.001 0.000 0.309 108 S C -0.896 173.819 174.600 0.192 0.000 1.100 108 S CA -0.545 57.755 58.200 0.166 0.000 1.059 108 S CB 0.668 63.957 63.200 0.149 0.000 1.008 108 S HN 0.544 nan 8.310 nan 0.000 0.478 109 I N 4.152 124.854 120.570 0.221 0.000 2.411 109 I HA 0.478 4.648 4.170 -0.001 0.000 0.284 109 I C 0.599 176.869 176.117 0.256 0.000 1.012 109 I CA -0.673 60.793 61.300 0.276 0.000 1.119 109 I CB 1.817 40.016 38.000 0.331 0.000 1.261 109 I HN 0.712 nan 8.210 nan 0.000 0.448 110 G N 5.286 114.205 108.800 0.199 0.000 2.379 110 G HA2 0.628 4.588 3.960 -0.001 0.000 0.327 110 G HA3 0.628 4.588 3.960 -0.001 0.000 0.327 110 G C -1.619 173.237 174.900 -0.073 0.000 1.145 110 G CA -0.318 44.824 45.100 0.069 0.000 0.905 110 G HN 0.350 nan 8.290 nan 0.000 0.466 111 F N 2.346 121.908 119.950 -0.647 0.000 2.493 111 F HA 0.720 5.246 4.527 -0.001 0.000 0.329 111 F C 0.014 175.312 175.800 -0.836 0.000 1.126 111 F CA -1.287 56.090 58.000 -1.040 0.000 0.937 111 F CB 1.932 39.706 39.000 -2.043 0.000 1.146 111 F HN 0.657 nan 8.300 nan 0.000 0.442 112 A N 5.518 127.655 122.820 -1.138 0.000 2.330 112 A HA 0.817 5.136 4.320 -0.001 0.000 0.327 112 A C -1.663 175.215 177.584 -1.178 0.000 1.155 112 A CA -0.615 50.877 52.037 -0.908 0.000 0.803 112 A CB 1.226 19.912 19.000 -0.525 0.000 1.208 112 A HN 0.571 nan 8.150 nan 0.000 0.477 113 V N 2.008 121.373 119.914 -0.915 0.000 2.604 113 V HA 0.358 4.477 4.120 -0.001 0.000 0.305 113 V C 0.296 176.141 176.094 -0.416 0.000 1.043 113 V CA -0.725 61.108 62.300 -0.778 0.000 0.888 113 V CB 1.204 32.545 31.823 -0.803 0.000 0.995 113 V HN 1.068 nan 8.190 nan 0.000 0.429 114 N N 2.595 121.119 118.700 -0.294 0.000 2.721 114 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 114 N C 0.625 176.030 175.510 -0.174 0.000 1.072 114 N CA 0.955 53.897 53.050 -0.180 0.000 0.710 114 N CB -0.936 37.483 38.487 -0.112 0.000 0.993 114 N HN 0.890 nan 8.380 nan 0.000 0.547 115 K N -2.793 117.479 120.400 -0.214 0.000 3.472 115 K HA -0.270 4.049 4.320 -0.001 0.000 0.315 115 K C -0.598 175.904 176.600 -0.164 0.000 1.320 115 K CA 1.441 57.622 56.287 -0.177 0.000 0.962 115 K CB -0.460 31.966 32.500 -0.125 0.000 1.251 115 K HN 0.368 nan 8.250 nan 0.000 0.443 116 K N 0.925 121.208 120.400 -0.195 0.000 2.221 116 K HA 0.374 4.693 4.320 -0.001 0.000 0.258 116 K C -0.243 176.222 176.600 -0.224 0.000 0.944 116 K CA -0.729 55.464 56.287 -0.156 0.000 0.823 116 K CB 0.962 33.390 32.500 -0.120 0.000 1.113 116 K HN -0.015 nan 8.250 nan 0.000 0.431 117 I N 3.488 123.961 120.570 -0.162 0.000 2.471 117 I HA 0.013 4.182 4.170 -0.001 0.000 0.286 117 I C 1.099 177.109 176.117 -0.178 0.000 1.079 117 I CA 0.508 61.688 61.300 -0.201 0.000 1.398 117 I CB 1.304 39.247 38.000 -0.095 0.000 1.403 117 I HN 0.800 nan 8.210 nan 0.000 0.530 118 E N 6.023 126.062 120.200 -0.268 0.000 2.290 118 E HA 0.101 4.450 4.350 -0.001 0.000 0.197 118 E C -0.511 176.156 176.600 0.113 0.000 0.948 118 E CA 0.629 56.959 56.400 -0.116 0.000 0.895 118 E CB 0.441 29.988 29.700 -0.255 0.000 0.865 118 E HN 0.482 nan 8.360 nan 0.000 0.486 119 F N -2.917 117.044 119.950 0.018 0.000 2.741 119 F HA 0.809 5.336 4.527 -0.001 0.000 0.313 119 F C -0.275 175.568 175.800 0.070 0.000 1.153 119 F CA -1.029 57.010 58.000 0.064 0.000 0.931 119 F CB 0.949 40.000 39.000 0.085 0.000 1.335 119 F HN -0.156 nan 8.300 nan 0.000 0.460 120 G N 0.450 109.498 108.800 0.414 0.000 2.746 120 G HA2 0.611 4.570 3.960 -0.001 0.000 0.297 120 G HA3 0.611 4.570 3.960 -0.001 0.000 0.297 120 G C -2.537 172.551 174.900 0.313 0.000 1.426 120 G CA -1.022 44.254 45.100 0.294 0.000 0.989 120 G HN 0.817 nan 8.290 nan 0.000 0.520 121 V N 1.268 121.359 119.914 0.296 0.000 2.577 121 V HA 0.672 4.792 4.120 -0.001 0.000 0.303 121 V C -0.548 175.691 176.094 0.241 0.000 1.042 121 V CA -0.757 61.698 62.300 0.257 0.000 0.872 121 V CB 1.740 33.706 31.823 0.238 0.000 0.998 121 V HN 0.643 nan 8.190 nan 0.000 0.423 122 V N 5.068 125.141 119.914 0.266 0.000 2.525 122 V HA 0.422 4.542 4.120 -0.001 0.000 0.299 122 V C -1.444 174.876 176.094 0.377 0.000 1.034 122 V CA -0.697 61.757 62.300 0.256 0.000 0.863 122 V CB 1.929 33.846 31.823 0.157 0.000 0.999 122 V HN 0.775 nan 8.190 nan 0.000 0.423 123 Y N 3.656 124.058 120.300 0.170 0.000 2.334 123 Y HA 0.613 5.162 4.550 -0.001 0.000 0.336 123 Y C 0.264 176.261 175.900 0.163 0.000 0.960 123 Y CA -0.875 57.324 58.100 0.164 0.000 1.164 123 Y CB 1.957 40.480 38.460 0.104 0.000 1.155 123 Y HN 0.569 nan 8.280 nan 0.000 0.478 124 S N 5.565 121.210 115.700 -0.091 0.000 2.411 124 S HA 0.247 4.716 4.470 -0.001 0.000 0.294 124 S C 0.754 175.075 174.600 -0.466 0.000 1.115 124 S CA -0.671 57.450 58.200 -0.132 0.000 1.071 124 S CB -0.357 62.920 63.200 0.128 0.000 0.967 124 S HN 0.955 nan 8.310 nan 0.000 0.488 125 C N 4.265 123.300 119.300 -0.442 0.000 2.436 125 C HA -0.055 4.405 4.460 -0.001 0.000 0.277 125 C C 2.553 177.400 174.990 -0.239 0.000 1.241 125 C CA 0.479 59.227 59.018 -0.450 0.000 1.721 125 C CB -1.404 26.227 27.740 -0.180 0.000 2.043 125 C HN 0.814 nan 8.230 nan 0.000 0.472 126 V N 1.424 121.245 119.914 -0.155 0.000 2.427 126 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 126 V C 2.270 178.286 176.094 -0.130 0.000 1.051 126 V CA 2.021 64.240 62.300 -0.135 0.000 1.048 126 V CB -0.903 30.810 31.823 -0.184 0.000 0.666 126 V HN 0.635 nan 8.190 nan 0.000 0.456 127 E N 0.428 120.554 120.200 -0.123 0.000 2.285 127 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 127 E C 1.670 178.246 176.600 -0.039 0.000 0.997 127 E CA 0.614 56.975 56.400 -0.065 0.000 0.845 127 E CB -0.125 29.577 29.700 0.003 0.000 0.782 127 E HN 0.641 nan 8.360 nan 0.000 0.491 128 G N 2.115 110.870 108.800 -0.073 0.000 2.198 128 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.257 128 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.257 128 G C -0.277 174.689 174.900 0.111 0.000 1.042 128 G CA 0.249 45.372 45.100 0.038 0.000 0.791 128 G HN 0.135 nan 8.290 nan 0.000 0.502 129 K N -0.577 119.861 120.400 0.063 0.000 2.307 129 K HA 0.602 4.921 4.320 -0.001 0.000 0.263 129 K C -0.139 176.560 176.600 0.164 0.000 0.973 129 K CA -0.970 55.338 56.287 0.035 0.000 0.846 129 K CB 1.516 33.973 32.500 -0.071 0.000 1.100 129 K HN 0.140 nan 8.250 nan 0.000 0.438 130 M N 4.026 123.707 119.600 0.135 0.000 2.088 130 M HA 0.285 4.765 4.480 -0.001 0.000 0.346 130 M C -1.745 174.578 176.300 0.037 0.000 1.111 130 M CA -0.346 55.085 55.300 0.218 0.000 1.017 130 M CB 0.342 33.001 32.600 0.099 0.000 1.568 130 M HN 0.393 nan 8.290 nan 0.000 0.445 131 Y N 3.042 123.449 120.300 0.177 0.000 2.342 131 Y HA 0.751 5.301 4.550 -0.001 0.000 0.334 131 Y C 0.444 176.435 175.900 0.152 0.000 1.067 131 Y CA -0.472 57.716 58.100 0.146 0.000 1.128 131 Y CB 1.548 40.074 38.460 0.111 0.000 1.200 131 Y HN 0.753 nan 8.280 nan 0.000 0.464 132 T N -0.343 114.394 114.554 0.305 0.000 2.883 132 T HA 0.961 5.310 4.350 -0.001 0.000 0.301 132 T C -1.011 173.851 174.700 0.270 0.000 1.158 132 T CA -0.988 61.265 62.100 0.254 0.000 1.007 132 T CB 2.007 70.986 68.868 0.185 0.000 1.186 132 T HN 0.951 nan 8.240 nan 0.000 0.499 133 A N 0.987 123.953 122.820 0.243 0.000 2.582 133 A HA 0.843 5.163 4.320 -0.001 0.000 0.297 133 A C -1.248 176.476 177.584 0.233 0.000 1.059 133 A CA -0.975 51.198 52.037 0.227 0.000 0.705 133 A CB 1.806 20.902 19.000 0.160 0.000 1.279 133 A HN 1.047 nan 8.150 nan 0.000 0.404 134 R N 1.197 121.827 120.500 0.217 0.000 2.673 134 R HA 0.572 4.912 4.340 -0.001 0.000 0.281 134 R C -0.662 175.745 176.300 0.178 0.000 0.991 134 R CA -0.595 55.642 56.100 0.228 0.000 0.896 134 R CB 1.311 31.724 30.300 0.188 0.000 1.201 134 R HN 0.790 nan 8.270 nan 0.000 0.457 135 K N 2.082 122.580 120.400 0.164 0.000 2.489 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.278 135 K C 0.570 177.238 176.600 0.114 0.000 1.000 135 K CA 1.750 58.107 56.287 0.116 0.000 1.012 135 K CB 0.172 32.731 32.500 0.099 0.000 0.903 135 K HN 0.812 nan 8.250 nan 0.000 0.485 136 G N 3.423 112.276 108.800 0.089 0.000 2.220 136 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.269 136 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.269 136 G C 0.525 175.484 174.900 0.098 0.000 0.977 136 G CA 0.695 45.845 45.100 0.082 0.000 0.634 136 G HN 0.643 nan 8.290 nan 0.000 0.539 137 K N 0.557 121.034 120.400 0.128 0.000 2.358 137 K HA 0.490 4.810 4.320 -0.001 0.000 0.200 137 K C 1.223 177.970 176.600 0.245 0.000 1.030 137 K CA 0.713 57.101 56.287 0.168 0.000 1.097 137 K CB 0.587 33.192 32.500 0.175 0.000 0.862 137 K HN 1.758 nan 8.250 nan 0.000 0.534 138 G N 0.977 109.869 108.800 0.154 0.000 2.663 138 G HA2 0.100 4.059 3.960 -0.001 0.000 0.686 138 G HA3 0.100 4.059 3.960 -0.001 0.000 0.686 138 G C -1.177 173.702 174.900 -0.035 0.000 1.288 138 G CA -0.600 44.516 45.100 0.026 0.000 0.836 138 G HN 0.355 nan 8.290 nan 0.000 0.584 139 A N -0.092 122.523 122.820 -0.341 0.000 2.350 139 A HA 0.971 5.290 4.320 -0.001 0.000 0.324 139 A C -0.806 176.435 177.584 -0.573 0.000 1.118 139 A CA -0.474 51.439 52.037 -0.207 0.000 0.783 139 A CB 0.988 19.939 19.000 -0.081 0.000 1.236 139 A HN 1.407 nan 8.150 nan 0.000 0.457 140 F N 0.154 120.157 119.950 0.088 0.000 2.588 140 F HA 0.609 5.135 4.527 -0.001 0.000 0.314 140 F C -0.006 175.809 175.800 0.025 0.000 1.069 140 F CA -0.710 57.320 58.000 0.051 0.000 0.931 140 F CB 2.163 41.178 39.000 0.024 0.000 1.260 140 F HN 0.638 nan 8.300 nan 0.000 0.465 141 C N 3.414 122.763 119.300 0.082 0.000 2.346 141 C HA 0.478 4.938 4.460 -0.001 0.000 0.326 141 C C -0.131 174.818 174.990 -0.067 0.000 1.224 141 C CA -0.883 58.022 59.018 -0.187 0.000 1.408 141 C CB -0.882 26.608 27.740 -0.416 0.000 2.089 141 C HN 0.866 nan 8.230 nan 0.000 0.456 142 N N 3.763 122.426 118.700 -0.063 0.000 2.693 142 N HA -0.196 4.544 4.740 -0.001 0.000 0.250 142 N C 1.059 176.580 175.510 0.019 0.000 1.033 142 N CA 2.231 55.270 53.050 -0.017 0.000 0.747 142 N CB -1.177 37.292 38.487 -0.030 0.000 0.964 142 N HN 1.697 nan 8.380 nan 0.000 0.540 143 G N -1.637 107.204 108.800 0.069 0.000 2.279 143 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.223 143 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.223 143 G C -0.113 174.933 174.900 0.243 0.000 1.015 143 G CA 0.182 45.321 45.100 0.066 0.000 0.621 143 G HN 0.486 nan 8.290 nan 0.000 0.506 144 Q N 1.313 121.237 119.800 0.206 0.000 2.296 144 Q HA 0.380 4.719 4.340 -0.001 0.000 0.262 144 Q C 0.446 176.562 176.000 0.193 0.000 0.981 144 Q CA -0.104 55.813 55.803 0.190 0.000 0.905 144 Q CB 1.124 29.909 28.738 0.079 0.000 1.186 144 Q HN 0.434 nan 8.270 nan 0.000 0.399 145 K N 3.109 123.575 120.400 0.110 0.000 2.436 145 K HA 0.141 4.460 4.320 -0.001 0.000 0.275 145 K C -0.781 175.695 176.600 -0.207 0.000 0.999 145 K CA 0.075 56.163 56.287 -0.332 0.000 0.980 145 K CB 0.438 32.823 32.500 -0.192 0.000 0.919 145 K HN 0.488 nan 8.250 nan 0.000 0.484 146 L N 2.754 123.821 121.223 -0.260 0.000 2.319 146 L HA 0.481 4.821 4.340 -0.001 0.000 0.267 146 L C -0.457 176.355 176.870 -0.096 0.000 1.011 146 L CA -0.922 53.855 54.840 -0.106 0.000 0.818 146 L CB 1.912 43.947 42.059 -0.041 0.000 1.316 146 L HN 0.687 nan 8.230 nan 0.000 0.432 147 Q N 0.811 120.584 119.800 -0.045 0.000 2.309 147 Q HA 0.463 4.803 4.340 -0.001 0.000 0.273 147 Q C -1.025 174.966 176.000 -0.016 0.000 1.040 147 Q CA -0.715 55.066 55.803 -0.036 0.000 0.834 147 Q CB 2.977 31.697 28.738 -0.029 0.000 1.345 147 Q HN 0.522 nan 8.270 nan 0.000 0.414 148 V N 0.740 120.644 119.914 -0.016 0.000 3.503 148 V HA 0.446 4.566 4.120 -0.001 0.000 0.300 148 V C 0.535 176.628 176.094 -0.002 0.000 1.099 148 V CA 0.077 62.373 62.300 -0.007 0.000 1.117 148 V CB 0.854 32.671 31.823 -0.011 0.000 1.122 148 V HN 0.896 nan 8.190 nan 0.000 0.476 149 S N 0.896 116.599 115.700 0.004 0.000 2.617 149 S HA 0.190 4.660 4.470 -0.001 0.000 0.259 149 S C 0.459 175.061 174.600 0.002 0.000 1.301 149 S CA 0.112 58.316 58.200 0.007 0.000 0.984 149 S CB 0.675 63.883 63.200 0.013 0.000 0.954 149 S HN 0.814 nan 8.310 nan 0.000 0.572 150 Q N -0.782 119.020 119.800 0.003 0.000 2.247 150 Q HA 0.180 4.519 4.340 -0.001 0.000 0.211 150 Q C -0.168 175.830 176.000 -0.004 0.000 0.861 150 Q CA -0.204 55.598 55.803 -0.001 0.000 0.949 150 Q CB 0.271 29.010 28.738 0.001 0.000 1.115 150 Q HN 0.698 nan 8.270 nan 0.000 0.507 151 Q N 1.459 121.257 119.800 -0.004 0.000 2.263 151 Q HA -0.108 4.232 4.340 -0.001 0.000 0.289 151 Q C -0.014 175.974 176.000 -0.020 0.000 1.061 151 Q CA 1.086 56.882 55.803 -0.012 0.000 0.927 151 Q CB 0.515 29.245 28.738 -0.014 0.000 1.154 151 Q HN 0.172 nan 8.270 nan 0.000 0.378 152 E N 2.126 122.311 120.200 -0.025 0.000 2.562 152 E HA 0.067 4.417 4.350 -0.001 0.000 0.214 152 E C -0.799 175.779 176.600 -0.038 0.000 0.979 152 E CA -0.036 56.347 56.400 -0.028 0.000 1.002 152 E CB 0.687 30.374 29.700 -0.022 0.000 1.048 152 E HN 0.538 nan 8.360 nan 0.000 0.488 153 D N 0.830 121.201 120.400 -0.049 0.000 2.280 153 D HA 0.086 4.726 4.640 -0.001 0.000 0.236 153 D C 0.585 176.833 176.300 -0.087 0.000 1.082 153 D CA -0.403 53.559 54.000 -0.062 0.000 0.834 153 D CB 1.331 42.094 40.800 -0.061 0.000 1.100 153 D HN -0.088 nan 8.370 nan 0.000 0.486 154 I N 3.238 123.760 120.570 -0.081 0.000 2.454 154 I HA -0.192 3.977 4.170 -0.001 0.000 0.254 154 I C 1.984 178.023 176.117 -0.130 0.000 1.156 154 I CA 1.687 62.932 61.300 -0.092 0.000 1.433 154 I CB -0.067 37.889 38.000 -0.074 0.000 1.082 154 I HN 0.625 nan 8.210 nan 0.000 0.432 155 T N -3.244 111.226 114.554 -0.139 0.000 3.118 155 T HA -0.015 4.334 4.350 -0.001 0.000 0.260 155 T C 1.495 175.986 174.700 -0.349 0.000 1.139 155 T CA 0.669 62.666 62.100 -0.171 0.000 1.085 155 T CB -0.314 68.491 68.868 -0.105 0.000 0.934 155 T HN 0.343 nan 8.240 nan 0.000 0.518 156 K N 1.565 121.718 120.400 -0.412 0.000 2.387 156 K HA 0.228 4.547 4.320 -0.001 0.000 0.203 156 K C 0.475 176.711 176.600 -0.607 0.000 1.030 156 K CA -0.198 55.616 56.287 -0.788 0.000 1.099 156 K CB 0.809 33.123 32.500 -0.310 0.000 0.863 156 K HN 0.460 nan 8.250 nan 0.000 0.529 157 S N 0.475 115.984 115.700 -0.317 0.000 2.616 157 S HA 0.436 4.905 4.470 -0.001 0.000 0.277 157 S C -0.453 174.136 174.600 -0.018 0.000 1.234 157 S CA -0.956 57.176 58.200 -0.113 0.000 1.028 157 S CB 1.306 64.466 63.200 -0.067 0.000 0.988 157 S HN 0.081 nan 8.310 nan 0.000 0.522 158 L N 2.621 123.877 121.223 0.054 0.000 2.287 158 L HA 0.588 4.927 4.340 -0.001 0.000 0.287 158 L C -1.055 175.868 176.870 0.088 0.000 1.022 158 L CA -0.612 54.287 54.840 0.098 0.000 0.814 158 L CB 0.637 42.757 42.059 0.102 0.000 1.217 158 L HN 0.794 nan 8.230 nan 0.000 0.420 159 L N 5.354 126.644 121.223 0.112 0.000 2.334 159 L HA 0.785 5.125 4.340 -0.001 0.000 0.270 159 L C -0.525 176.425 176.870 0.134 0.000 1.018 159 L CA -1.225 53.696 54.840 0.135 0.000 0.811 159 L CB 1.923 44.086 42.059 0.175 0.000 1.271 159 L HN 0.445 nan 8.230 nan 0.000 0.443 160 V N -1.732 118.274 119.914 0.152 0.000 2.680 160 V HA 0.894 5.014 4.120 -0.001 0.000 0.309 160 V C -0.446 175.723 176.094 0.124 0.000 1.052 160 V CA -0.261 62.120 62.300 0.135 0.000 0.908 160 V CB 1.615 33.511 31.823 0.122 0.000 1.001 160 V HN 0.871 nan 8.190 nan 0.000 0.431 161 T N 1.408 115.966 114.554 0.008 0.000 2.665 161 T HA 0.561 4.910 4.350 -0.001 0.000 0.303 161 T C -1.817 172.829 174.700 -0.089 0.000 1.334 161 T CA -0.378 61.589 62.100 -0.222 0.000 1.011 161 T CB 2.261 70.738 68.868 -0.650 0.000 1.573 161 T HN 0.926 nan 8.240 nan 0.000 0.492 162 E N 0.948 121.062 120.200 -0.144 0.000 2.369 162 E HA 0.427 4.776 4.350 -0.001 0.000 0.270 162 E C 0.469 177.003 176.600 -0.110 0.000 0.909 162 E CA -0.661 55.690 56.400 -0.081 0.000 0.775 162 E CB 1.824 31.512 29.700 -0.019 0.000 1.270 162 E HN 0.547 nan 8.360 nan 0.000 0.445 163 L N 0.655 121.830 121.223 -0.079 0.000 2.478 163 L HA 0.130 4.470 4.340 -0.001 0.000 0.223 163 L C 1.030 177.869 176.870 -0.053 0.000 1.140 163 L CA 0.819 55.618 54.840 -0.069 0.000 0.842 163 L CB -0.477 41.546 42.059 -0.061 0.000 0.953 163 L HN 0.798 nan 8.230 nan 0.000 0.452 164 G N -0.348 108.426 108.800 -0.043 0.000 2.746 164 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.685 164 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.685 164 G C 0.512 175.410 174.900 -0.005 0.000 1.350 164 G CA -0.190 44.895 45.100 -0.026 0.000 0.837 164 G HN 0.174 nan 8.290 nan 0.000 0.564 165 S N -0.916 114.793 115.700 0.014 0.000 2.446 165 S HA 0.363 4.832 4.470 -0.001 0.000 0.225 165 S C 1.595 176.210 174.600 0.025 0.000 1.016 165 S CA 1.308 59.527 58.200 0.033 0.000 0.943 165 S CB 0.139 63.378 63.200 0.066 0.000 0.786 165 S HN 1.787 nan 8.310 nan 0.000 0.508 166 S N 1.079 116.787 115.700 0.014 0.000 2.584 166 S HA 0.289 4.758 4.470 -0.001 0.000 0.270 166 S C 0.742 175.345 174.600 0.005 0.000 1.346 166 S CA -0.496 57.711 58.200 0.012 0.000 1.018 166 S CB 0.340 63.543 63.200 0.005 0.000 0.899 166 S HN 0.284 nan 8.310 nan 0.000 0.542 167 R N 1.494 121.998 120.500 0.007 0.000 2.572 167 R HA 0.151 4.491 4.340 -0.001 0.000 0.370 167 R C -0.289 176.012 176.300 0.001 0.000 1.005 167 R CA -0.087 56.014 56.100 0.002 0.000 1.146 167 R CB -0.254 30.049 30.300 0.005 0.000 1.390 167 R HN 0.598 nan 8.270 nan 0.000 0.553 168 T N 3.039 117.595 114.554 0.003 0.000 2.829 168 T HA 0.061 4.411 4.350 -0.001 0.000 0.293 168 T C -1.679 173.020 174.700 -0.002 0.000 0.970 168 T CA -0.780 61.321 62.100 0.002 0.000 1.168 168 T CB 1.186 70.055 68.868 0.003 0.000 0.911 168 T HN -0.057 nan 8.240 nan 0.000 0.535 169 P HA -0.173 nan 4.420 nan 0.000 0.216 169 P C 1.506 178.803 177.300 -0.005 0.000 1.154 169 P CA 0.868 63.965 63.100 -0.004 0.000 0.865 169 P CB 0.231 31.929 31.700 -0.003 0.000 0.789 170 E N -1.088 119.109 120.200 -0.004 0.000 2.072 170 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 170 E C 1.533 178.130 176.600 -0.005 0.000 0.985 170 E CA 1.497 57.894 56.400 -0.004 0.000 0.801 170 E CB -0.368 29.330 29.700 -0.003 0.000 0.750 170 E HN 0.136 nan 8.360 nan 0.000 0.452 171 T N 0.433 114.984 114.554 -0.005 0.000 2.821 171 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 171 T C 1.913 176.607 174.700 -0.009 0.000 1.046 171 T CA 1.068 63.163 62.100 -0.007 0.000 1.139 171 T CB -0.065 68.798 68.868 -0.007 0.000 0.871 171 T HN 0.019 nan 8.240 nan 0.000 0.454 172 V N 1.296 121.204 119.914 -0.010 0.000 2.295 172 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 172 V C 2.603 178.689 176.094 -0.013 0.000 1.049 172 V CA 1.693 63.985 62.300 -0.013 0.000 1.024 172 V CB -0.529 31.287 31.823 -0.013 0.000 0.648 172 V HN 0.325 nan 8.190 nan 0.000 0.447 173 R N -0.776 119.718 120.500 -0.010 0.000 2.120 173 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 173 R C 2.306 178.603 176.300 -0.006 0.000 1.123 173 R CA 1.606 57.701 56.100 -0.008 0.000 0.975 173 R CB -0.184 30.112 30.300 -0.006 0.000 0.866 173 R HN 0.441 nan 8.270 nan 0.000 0.446 174 M N -0.661 118.936 119.600 -0.005 0.000 2.200 174 M HA -0.133 4.347 4.480 -0.001 0.000 0.265 174 M C 2.087 178.390 176.300 0.005 0.000 1.066 174 M CA 1.108 56.407 55.300 -0.001 0.000 1.127 174 M CB 0.141 32.740 32.600 -0.003 0.000 1.379 174 M HN 0.046 nan 8.290 nan 0.000 0.420 175 V N 0.804 120.719 119.914 0.001 0.000 2.307 175 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 175 V C 2.239 178.339 176.094 0.010 0.000 1.045 175 V CA 1.568 63.872 62.300 0.007 0.000 1.024 175 V CB -0.536 31.278 31.823 -0.015 0.000 0.651 175 V HN 0.455 nan 8.190 nan 0.000 0.449 176 L N -0.255 120.964 121.223 -0.006 0.000 2.156 176 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 176 L C 2.690 179.558 176.870 -0.004 0.000 1.095 176 L CA 1.604 56.435 54.840 -0.015 0.000 0.770 176 L CB -0.585 41.458 42.059 -0.026 0.000 0.914 176 L HN 0.401 nan 8.230 nan 0.000 0.439 177 S N 0.294 115.996 115.700 0.002 0.000 2.368 177 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 177 S C 1.826 176.434 174.600 0.015 0.000 1.030 177 S CA 1.495 59.700 58.200 0.007 0.000 0.999 177 S CB -0.159 63.043 63.200 0.003 0.000 0.844 177 S HN 0.423 nan 8.310 nan 0.000 0.459 178 N N 0.974 119.688 118.700 0.023 0.000 2.166 178 N HA 0.026 4.765 4.740 -0.001 0.000 0.186 178 N C 1.703 177.243 175.510 0.050 0.000 1.019 178 N CA 1.237 54.304 53.050 0.028 0.000 0.856 178 N CB -0.458 38.067 38.487 0.063 0.000 0.993 178 N HN 0.468 nan 8.380 nan 0.000 0.426 179 M N 0.514 120.158 119.600 0.073 0.000 2.213 179 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 179 M C 2.008 178.350 176.300 0.069 0.000 1.062 179 M CA 1.199 56.545 55.300 0.078 0.000 1.105 179 M CB -0.001 32.601 32.600 0.003 0.000 1.385 179 M HN 0.174 nan 8.290 nan 0.000 0.417 180 E N 0.349 120.580 120.200 0.050 0.000 2.072 180 E HA -0.196 4.154 4.350 -0.001 0.000 0.190 180 E C 1.759 178.422 176.600 0.105 0.000 0.982 180 E CA 1.105 57.558 56.400 0.088 0.000 0.803 180 E CB 0.187 29.917 29.700 0.049 0.000 0.755 180 E HN 0.444 nan 8.360 nan 0.000 0.453 181 K N 0.299 120.731 120.400 0.053 0.000 2.026 181 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 181 K C 2.303 178.922 176.600 0.032 0.000 1.048 181 K CA 1.241 57.544 56.287 0.026 0.000 0.929 181 K CB -0.122 32.372 32.500 -0.010 0.000 0.713 181 K HN 0.184 nan 8.250 nan 0.000 0.439 182 L N -0.290 120.955 121.223 0.036 0.000 2.056 182 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 182 L C 2.385 179.323 176.870 0.113 0.000 1.078 182 L CA 0.897 55.757 54.840 0.032 0.000 0.749 182 L CB -0.354 41.705 42.059 -0.000 0.000 0.901 182 L HN 0.101 nan 8.230 nan 0.000 0.433 183 F N 0.192 120.139 119.950 -0.006 0.000 2.171 183 F HA -0.238 4.288 4.527 -0.001 0.000 0.300 183 F C 2.345 178.147 175.800 0.002 0.000 1.090 183 F CA 1.171 59.176 58.000 0.008 0.000 1.293 183 F CB -0.354 38.656 39.000 0.017 0.000 1.013 183 F HN 0.072 nan 8.300 nan 0.000 0.486 184 C N 0.025 119.369 119.300 0.073 0.000 2.576 184 C HA 0.106 4.566 4.460 -0.001 0.000 0.267 184 C C 2.719 177.681 174.990 -0.047 0.000 1.364 184 C CA -0.290 58.718 59.018 -0.017 0.000 1.723 184 C CB -1.812 25.950 27.740 0.035 0.000 1.778 184 C HN 0.432 nan 8.230 nan 0.000 0.572 185 I N 2.133 122.676 120.570 -0.045 0.000 2.194 185 I HA -0.098 4.072 4.170 -0.001 0.000 0.246 185 I C -0.684 175.391 176.117 -0.069 0.000 1.093 185 I CA 1.291 62.559 61.300 -0.053 0.000 1.355 185 I CB -1.286 36.681 38.000 -0.055 0.000 1.046 185 I HN 0.377 nan 8.210 nan 0.000 0.413 186 P HA 0.259 nan 4.420 nan 0.000 0.285 186 P C -0.626 176.596 177.300 -0.130 0.000 1.269 186 P CA -0.113 62.898 63.100 -0.148 0.000 0.844 186 P CB 1.979 33.565 31.700 -0.189 0.000 1.094 187 V N -0.744 119.089 119.914 -0.136 0.000 2.973 187 V HA 0.305 4.425 4.120 -0.001 0.000 0.314 187 V C 1.583 177.655 176.094 -0.037 0.000 1.066 187 V CA -0.300 61.950 62.300 -0.083 0.000 1.021 187 V CB 0.266 32.090 31.823 0.002 0.000 1.076 187 V HN 0.585 nan 8.190 nan 0.000 0.462 188 H N 1.478 120.523 119.070 -0.041 0.000 2.421 188 H HA 0.336 4.891 4.556 -0.001 0.000 0.298 188 H C 1.090 176.421 175.328 0.005 0.000 1.087 188 H CA 0.788 56.817 56.048 -0.031 0.000 1.330 188 H CB 0.415 30.175 29.762 -0.004 0.000 1.388 188 H HN 1.010 nan 8.280 nan 0.000 0.526 189 G N -0.572 108.338 108.800 0.183 0.000 2.325 189 G HA2 0.377 4.337 3.960 -0.001 0.000 0.297 189 G HA3 0.377 4.337 3.960 -0.001 0.000 0.297 189 G C -1.865 173.174 174.900 0.233 0.000 1.448 189 G CA -0.853 44.392 45.100 0.241 0.000 0.838 189 G HN 0.042 nan 8.290 nan 0.000 0.579 190 I N 0.623 121.339 120.570 0.243 0.000 2.545 190 I HA 0.613 4.783 4.170 -0.001 0.000 0.292 190 I C -0.248 175.923 176.117 0.090 0.000 1.040 190 I CA -1.043 60.350 61.300 0.155 0.000 1.068 190 I CB 2.248 40.332 38.000 0.141 0.000 1.251 190 I HN 0.264 nan 8.210 nan 0.000 0.424 191 R N 3.260 123.799 120.500 0.064 0.000 2.892 191 R HA 0.763 5.102 4.340 -0.001 0.000 0.265 191 R C -1.186 175.116 176.300 0.004 0.000 1.025 191 R CA -1.131 54.987 56.100 0.030 0.000 0.982 191 R CB 1.923 32.237 30.300 0.023 0.000 1.185 191 R HN 0.516 nan 8.270 nan 0.000 0.484 192 S N 0.511 116.201 115.700 -0.017 0.000 2.680 192 S HA 0.111 4.580 4.470 -0.001 0.000 0.262 192 S C 0.625 175.197 174.600 -0.046 0.000 1.138 192 S CA -0.673 57.505 58.200 -0.038 0.000 1.072 192 S CB 1.303 64.473 63.200 -0.050 0.000 1.097 192 S HN 0.496 nan 8.310 nan 0.000 0.468 193 V N 0.354 120.209 119.914 -0.099 0.000 3.608 193 V HA 0.560 4.680 4.120 -0.001 0.000 0.269 193 V C 1.275 177.388 176.094 0.031 0.000 1.245 193 V CA 1.079 63.308 62.300 -0.117 0.000 1.138 193 V CB -0.361 31.095 31.823 -0.611 0.000 0.841 193 V HN 1.320 nan 8.190 nan 0.000 0.451 194 G N 0.118 108.910 108.800 -0.014 0.000 2.179 194 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 194 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 194 G C 0.317 175.248 174.900 0.052 0.000 0.990 194 G CA 0.511 45.624 45.100 0.021 0.000 0.646 194 G HN 1.506 nan 8.290 nan 0.000 0.517 195 T N -2.228 112.334 114.554 0.013 0.000 3.032 195 T HA 0.778 5.128 4.350 -0.001 0.000 0.312 195 T C 1.250 175.896 174.700 -0.089 0.000 1.078 195 T CA 0.786 62.894 62.100 0.013 0.000 1.028 195 T CB 1.395 70.299 68.868 0.059 0.000 1.091 195 T HN 1.480 nan 8.240 nan 0.000 0.457 196 A N 3.698 126.465 122.820 -0.087 0.000 1.902 196 A HA 0.282 4.601 4.320 -0.001 0.000 0.217 196 A C 2.587 179.964 177.584 -0.346 0.000 1.181 196 A CA 2.084 53.977 52.037 -0.240 0.000 0.623 196 A CB -1.318 17.648 19.000 -0.057 0.000 0.818 196 A HN 1.440 nan 8.150 nan 0.000 0.443 197 A N -0.650 122.068 122.820 -0.170 0.000 1.908 197 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 197 A C 2.247 179.689 177.584 -0.236 0.000 1.181 197 A CA 1.977 53.916 52.037 -0.164 0.000 0.627 197 A CB -0.899 18.070 19.000 -0.053 0.000 0.818 197 A HN 0.409 nan 8.150 nan 0.000 0.445 198 V N 0.488 120.283 119.914 -0.197 0.000 2.379 198 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 198 V C 2.131 178.055 176.094 -0.283 0.000 1.044 198 V CA 2.066 64.242 62.300 -0.207 0.000 1.036 198 V CB -1.168 30.599 31.823 -0.094 0.000 0.664 198 V HN 0.647 nan 8.190 nan 0.000 0.453 199 N N 0.018 118.514 118.700 -0.340 0.000 2.094 199 N HA -0.247 4.492 4.740 -0.001 0.000 0.191 199 N C 1.859 177.110 175.510 -0.432 0.000 1.023 199 N CA 1.745 54.550 53.050 -0.408 0.000 0.857 199 N CB -0.237 37.859 38.487 -0.651 0.000 1.013 199 N HN 0.419 nan 8.380 nan 0.000 0.426 200 M N -0.064 119.227 119.600 -0.514 0.000 2.200 200 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 200 M C 2.167 178.313 176.300 -0.257 0.000 1.066 200 M CA 0.848 55.943 55.300 -0.342 0.000 1.127 200 M CB -0.133 32.276 32.600 -0.317 0.000 1.379 200 M HN 0.308 nan 8.290 nan 0.000 0.420 201 C N 0.496 119.592 119.300 -0.341 0.000 2.422 201 C HA -0.096 4.363 4.460 -0.001 0.000 0.279 201 C C 2.628 177.461 174.990 -0.261 0.000 1.305 201 C CA 0.679 59.425 59.018 -0.453 0.000 1.757 201 C CB -1.070 26.088 27.740 -0.971 0.000 1.962 201 C HN 0.520 nan 8.230 nan 0.000 0.499 202 L N -0.080 121.030 121.223 -0.189 0.000 2.156 202 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 202 L C 2.551 179.394 176.870 -0.045 0.000 1.095 202 L CA 0.940 55.732 54.840 -0.081 0.000 0.770 202 L CB -0.559 41.447 42.059 -0.088 0.000 0.914 202 L HN 0.182 nan 8.230 nan 0.000 0.439 203 V N 0.191 120.069 119.914 -0.060 0.000 2.343 203 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 203 V C 2.723 178.803 176.094 -0.023 0.000 1.051 203 V CA 1.857 64.143 62.300 -0.023 0.000 1.036 203 V CB -0.787 31.030 31.823 -0.009 0.000 0.654 203 V HN 0.488 nan 8.190 nan 0.000 0.451 204 A N 0.522 123.315 122.820 -0.045 0.000 2.015 204 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 204 A C 2.376 179.969 177.584 0.016 0.000 1.163 204 A CA 2.172 54.197 52.037 -0.020 0.000 0.646 204 A CB -0.757 18.227 19.000 -0.027 0.000 0.806 204 A HN 0.651 nan 8.150 nan 0.000 0.448 205 T N -4.679 109.898 114.554 0.039 0.000 3.088 205 T HA 0.373 4.722 4.350 -0.001 0.000 0.259 205 T C 1.483 176.204 174.700 0.036 0.000 1.122 205 T CA 1.149 63.288 62.100 0.065 0.000 1.095 205 T CB 0.061 68.997 68.868 0.114 0.000 0.930 205 T HN 1.629 nan 8.240 nan 0.000 0.508 206 G N 0.256 109.069 108.800 0.022 0.000 2.175 206 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.244 206 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.244 206 G C 1.079 175.994 174.900 0.026 0.000 0.982 206 G CA 0.021 45.133 45.100 0.020 0.000 0.641 206 G HN 0.882 nan 8.290 nan 0.000 0.527 207 G N 0.096 108.914 108.800 0.030 0.000 2.443 207 G HA2 0.468 4.427 3.960 -0.001 0.000 0.219 207 G HA3 0.468 4.427 3.960 -0.001 0.000 0.219 207 G C 0.810 175.729 174.900 0.031 0.000 1.131 207 G CA 2.050 47.169 45.100 0.032 0.000 0.775 207 G HN 1.817 nan 8.290 nan 0.000 0.547 208 A N -0.718 122.118 122.820 0.026 0.000 2.430 208 A HA 0.632 4.951 4.320 -0.001 0.000 0.300 208 A C 0.155 177.760 177.584 0.036 0.000 1.124 208 A CA -0.426 51.633 52.037 0.036 0.000 0.766 208 A CB 1.174 20.195 19.000 0.034 0.000 1.328 208 A HN -0.010 nan 8.150 nan 0.000 0.424 209 D N -0.230 120.197 120.400 0.044 0.000 2.380 209 D HA 0.393 5.033 4.640 -0.001 0.000 0.212 209 D C 0.487 176.811 176.300 0.039 0.000 1.021 209 D CA 1.488 55.507 54.000 0.032 0.000 0.884 209 D CB 0.852 41.664 40.800 0.019 0.000 1.001 209 D HN 0.761 nan 8.370 nan 0.000 0.506 210 A N 0.087 122.947 122.820 0.068 0.000 2.612 210 A HA 0.513 4.832 4.320 -0.001 0.000 0.293 210 A C -2.126 175.563 177.584 0.175 0.000 1.075 210 A CA -0.683 51.411 52.037 0.095 0.000 0.680 210 A CB 1.579 20.618 19.000 0.065 0.000 1.279 210 A HN 0.058 nan 8.150 nan 0.000 0.411 211 Y N 1.171 121.501 120.300 0.051 0.000 2.442 211 Y HA 0.711 5.261 4.550 -0.001 0.000 0.344 211 Y C -1.425 174.543 175.900 0.113 0.000 0.976 211 Y CA -1.222 56.903 58.100 0.040 0.000 1.040 211 Y CB 1.686 40.123 38.460 -0.038 0.000 1.228 211 Y HN 1.104 nan 8.280 nan 0.000 0.451 212 Y N 2.535 122.382 120.300 -0.754 0.000 2.524 212 Y HA 0.830 5.379 4.550 -0.001 0.000 0.347 212 Y C -1.503 173.914 175.900 -0.805 0.000 1.005 212 Y CA -1.394 56.303 58.100 -0.671 0.000 1.025 212 Y CB 1.998 40.282 38.460 -0.294 0.000 1.275 212 Y HN 0.765 nan 8.280 nan 0.000 0.460 213 E N 3.289 123.128 120.200 -0.601 0.000 2.378 213 E HA 0.504 4.854 4.350 -0.001 0.000 0.283 213 E C -2.082 174.414 176.600 -0.173 0.000 0.979 213 E CA -0.866 55.264 56.400 -0.451 0.000 0.795 213 E CB 1.835 31.301 29.700 -0.390 0.000 1.221 213 E HN 0.873 nan 8.360 nan 0.000 0.428 214 M N 2.934 122.464 119.600 -0.117 0.000 2.181 214 M HA 0.533 5.012 4.480 -0.001 0.000 0.323 214 M C 0.453 176.694 176.300 -0.098 0.000 1.004 214 M CA 0.062 55.314 55.300 -0.080 0.000 0.941 214 M CB 1.873 34.446 32.600 -0.044 0.000 1.579 214 M HN 0.858 nan 8.290 nan 0.000 0.427 215 G N 2.299 111.018 108.800 -0.134 0.000 2.425 215 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.177 215 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.177 215 G C -0.119 174.624 174.900 -0.262 0.000 0.999 215 G CA -0.261 44.737 45.100 -0.169 0.000 0.723 215 G HN 0.716 nan 8.290 nan 0.000 0.491 216 I N -0.457 119.986 120.570 -0.212 0.000 3.494 216 I HA 0.638 4.807 4.170 -0.001 0.000 0.266 216 I C 0.569 176.373 176.117 -0.523 0.000 1.264 216 I CA -0.586 60.582 61.300 -0.220 0.000 1.230 216 I CB 0.204 38.165 38.000 -0.065 0.000 1.420 216 I HN 0.096 nan 8.210 nan 0.000 0.675 217 H N -0.137 118.711 119.070 -0.370 0.000 2.834 217 H HA 0.254 4.809 4.556 -0.001 0.000 0.369 217 H C 0.806 175.728 175.328 -0.676 0.000 1.174 217 H CA -0.270 55.351 56.048 -0.711 0.000 1.165 217 H CB 1.770 30.660 29.762 -1.453 0.000 1.820 217 H HN 1.022 nan 8.280 nan 0.000 0.558 218 C N -0.282 118.721 119.300 -0.495 0.000 2.403 218 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 218 C C 2.333 177.259 174.990 -0.107 0.000 1.248 218 C CA 0.822 59.707 59.018 -0.221 0.000 1.762 218 C CB -1.876 25.792 27.740 -0.119 0.000 2.014 218 C HN 0.919 nan 8.230 nan 0.000 0.486 219 W N 1.924 123.298 121.300 0.124 0.000 2.519 219 W HA 0.180 4.839 4.660 -0.001 0.000 0.266 219 W C 1.564 178.143 176.519 0.100 0.000 1.253 219 W CA 0.872 58.278 57.345 0.102 0.000 1.274 219 W CB -1.022 28.488 29.460 0.083 0.000 1.114 219 W HN 0.176 nan 8.180 nan 0.000 0.596 220 D N 1.251 121.674 120.400 0.038 0.000 2.183 220 D HA -0.143 4.497 4.640 -0.001 0.000 0.203 220 D C 2.312 178.650 176.300 0.065 0.000 0.969 220 D CA 2.395 56.458 54.000 0.104 0.000 0.842 220 D CB -0.321 40.508 40.800 0.047 0.000 0.957 220 D HN 0.398 nan 8.370 nan 0.000 0.484 221 V N -2.447 117.497 119.914 0.050 0.000 3.635 221 V HA 0.426 4.546 4.120 -0.001 0.000 0.266 221 V C 2.187 178.321 176.094 0.065 0.000 1.316 221 V CA 0.553 62.884 62.300 0.052 0.000 1.060 221 V CB 0.148 32.030 31.823 0.099 0.000 0.820 221 V HN 0.017 nan 8.190 nan 0.000 0.447 222 A N 2.111 124.986 122.820 0.093 0.000 1.903 222 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 222 A C 2.310 179.930 177.584 0.060 0.000 1.191 222 A CA 2.608 54.695 52.037 0.083 0.000 0.638 222 A CB -1.471 17.583 19.000 0.090 0.000 0.823 222 A HN 0.763 nan 8.150 nan 0.000 0.451 223 G N -1.310 107.541 108.800 0.084 0.000 2.403 223 G HA2 0.126 4.086 3.960 -0.001 0.000 0.216 223 G HA3 0.126 4.086 3.960 -0.001 0.000 0.216 223 G C 1.632 176.569 174.900 0.062 0.000 1.154 223 G CA 1.235 46.392 45.100 0.096 0.000 0.784 223 G HN 0.859 nan 8.290 nan 0.000 0.538 224 A N 0.650 123.479 122.820 0.015 0.000 2.021 224 A HA 0.344 4.664 4.320 -0.001 0.000 0.216 224 A C 2.588 180.136 177.584 -0.060 0.000 1.163 224 A CA 1.507 53.522 52.037 -0.037 0.000 0.676 224 A CB -0.661 18.278 19.000 -0.102 0.000 0.818 224 A HN 0.427 nan 8.150 nan 0.000 0.453 225 G N 0.444 109.199 108.800 -0.074 0.000 2.440 225 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 225 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 225 G C 1.420 176.264 174.900 -0.093 0.000 1.154 225 G CA 1.351 46.367 45.100 -0.140 0.000 0.767 225 G HN 0.493 nan 8.290 nan 0.000 0.552 226 I N 0.741 121.291 120.570 -0.034 0.000 2.676 226 I HA 0.071 4.241 4.170 -0.001 0.000 0.259 226 I C 2.366 178.494 176.117 0.018 0.000 1.194 226 I CA 0.441 61.741 61.300 -0.001 0.000 1.473 226 I CB -0.048 37.972 38.000 0.034 0.000 1.096 226 I HN 0.207 nan 8.210 nan 0.000 0.443 227 I N -1.304 119.278 120.570 0.019 0.000 2.353 227 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 227 I C 2.367 178.479 176.117 -0.009 0.000 1.119 227 I CA 0.710 62.029 61.300 0.032 0.000 1.417 227 I CB -0.386 37.639 38.000 0.043 0.000 1.078 227 I HN 0.014 nan 8.210 nan 0.000 0.421 228 V N 1.235 121.123 119.914 -0.043 0.000 2.237 228 V HA -0.290 3.829 4.120 -0.001 0.000 0.245 228 V C 2.776 178.844 176.094 -0.043 0.000 1.046 228 V CA 2.713 64.981 62.300 -0.052 0.000 1.007 228 V CB -1.068 30.710 31.823 -0.076 0.000 0.638 228 V HN 0.613 nan 8.190 nan 0.000 0.445 229 T N -2.235 112.290 114.554 -0.048 0.000 2.833 229 T HA -0.187 4.163 4.350 -0.001 0.000 0.269 229 T C 1.637 176.326 174.700 -0.019 0.000 1.054 229 T CA 1.341 63.419 62.100 -0.036 0.000 1.135 229 T CB -0.313 68.531 68.868 -0.039 0.000 0.869 229 T HN 0.395 nan 8.240 nan 0.000 0.466 230 E N 1.409 121.604 120.200 -0.009 0.000 2.427 230 E HA 0.219 4.569 4.350 -0.001 0.000 0.196 230 E C 2.078 178.657 176.600 -0.035 0.000 1.028 230 E CA 0.725 57.123 56.400 -0.004 0.000 0.864 230 E CB -0.233 29.481 29.700 0.023 0.000 0.813 230 E HN 0.734 nan 8.360 nan 0.000 0.514 231 A N -0.257 122.539 122.820 -0.040 0.000 2.251 231 A HA 0.362 4.681 4.320 -0.001 0.000 0.209 231 A C 1.537 179.097 177.584 -0.040 0.000 1.187 231 A CA 0.878 52.882 52.037 -0.055 0.000 0.823 231 A CB 0.058 19.034 19.000 -0.041 0.000 0.846 231 A HN 0.233 nan 8.150 nan 0.000 0.486 232 G N -2.208 106.574 108.800 -0.030 0.000 2.184 232 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.206 232 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.206 232 G C 0.744 175.632 174.900 -0.021 0.000 0.995 232 G CA 0.146 45.232 45.100 -0.023 0.000 0.651 232 G HN 1.234 nan 8.290 nan 0.000 0.511 233 G N -1.197 107.587 108.800 -0.026 0.000 2.510 233 G HA2 0.672 4.631 3.960 -0.001 0.000 0.280 233 G HA3 0.672 4.631 3.960 -0.001 0.000 0.280 233 G C -0.517 174.363 174.900 -0.033 0.000 1.386 233 G CA 0.100 45.184 45.100 -0.027 0.000 1.047 233 G HN 1.073 nan 8.290 nan 0.000 0.527 234 V N -0.501 119.389 119.914 -0.040 0.000 2.925 234 V HA 0.567 4.687 4.120 -0.001 0.000 0.311 234 V C -0.752 175.297 176.094 -0.075 0.000 1.104 234 V CA -0.628 61.646 62.300 -0.044 0.000 0.954 234 V CB 2.019 33.826 31.823 -0.026 0.000 1.022 234 V HN 0.541 nan 8.190 nan 0.000 0.427 235 L N 5.229 126.391 121.223 -0.102 0.000 2.346 235 L HA 0.778 5.118 4.340 -0.001 0.000 0.274 235 L C -0.428 176.415 176.870 -0.046 0.000 1.007 235 L CA -0.370 54.361 54.840 -0.181 0.000 0.818 235 L CB 1.882 43.665 42.059 -0.461 0.000 1.284 235 L HN 0.650 nan 8.230 nan 0.000 0.424 236 M N 1.441 121.051 119.600 0.016 0.000 2.603 236 M HA 0.348 4.828 4.480 -0.001 0.000 0.275 236 M C -1.901 174.492 176.300 0.155 0.000 1.226 236 M CA -0.582 54.773 55.300 0.091 0.000 0.870 236 M CB 2.556 35.173 32.600 0.030 0.000 1.716 236 M HN 0.527 nan 8.290 nan 0.000 0.482 237 D N 0.959 121.437 120.400 0.129 0.000 2.329 237 D HA 0.256 4.895 4.640 -0.001 0.000 0.246 237 D C 1.014 177.340 176.300 0.043 0.000 1.111 237 D CA -0.127 53.929 54.000 0.093 0.000 0.941 237 D CB 1.712 42.533 40.800 0.035 0.000 1.169 237 D HN 0.467 nan 8.370 nan 0.000 0.441 238 V N 0.562 120.491 119.914 0.024 0.000 3.141 238 V HA -0.078 4.041 4.120 -0.001 0.000 0.265 238 V C 1.641 177.727 176.094 -0.014 0.000 1.126 238 V CA 1.848 64.148 62.300 0.001 0.000 1.141 238 V CB -1.401 30.423 31.823 0.002 0.000 0.743 238 V HN 0.691 nan 8.190 nan 0.000 0.492 239 T N -2.805 111.742 114.554 -0.011 0.000 3.113 239 T HA 0.282 4.631 4.350 -0.001 0.000 0.263 239 T C 1.802 176.492 174.700 -0.015 0.000 1.143 239 T CA 1.090 63.180 62.100 -0.017 0.000 1.090 239 T CB -0.085 68.772 68.868 -0.018 0.000 0.922 239 T HN 1.556 nan 8.240 nan 0.000 0.521 240 G N 0.279 109.074 108.800 -0.010 0.000 2.195 240 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.246 240 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.246 240 G C 0.487 175.387 174.900 -0.001 0.000 0.984 240 G CA -0.073 45.022 45.100 -0.009 0.000 0.633 240 G HN 1.012 nan 8.290 nan 0.000 0.525 241 G N 0.412 109.213 108.800 0.002 0.000 2.535 241 G HA2 0.681 4.641 3.960 -0.001 0.000 0.282 241 G HA3 0.681 4.641 3.960 -0.001 0.000 0.282 241 G C -1.847 173.066 174.900 0.022 0.000 1.350 241 G CA -0.360 44.742 45.100 0.004 0.000 1.039 241 G HN 0.311 nan 8.290 nan 0.000 0.509 242 P HA 0.156 nan 4.420 nan 0.000 0.275 242 P C -0.654 176.691 177.300 0.075 0.000 1.228 242 P CA -0.455 62.676 63.100 0.050 0.000 0.786 242 P CB 0.758 32.474 31.700 0.027 0.000 0.927 243 F N 2.428 122.362 119.950 -0.028 0.000 2.572 243 F HA 0.153 4.679 4.527 -0.001 0.000 0.370 243 F C 0.251 176.029 175.800 -0.038 0.000 1.103 243 F CA 0.288 58.269 58.000 -0.031 0.000 1.286 243 F CB 0.009 38.993 39.000 -0.027 0.000 1.105 243 F HN 0.169 nan 8.300 nan 0.000 0.583 244 D N 6.342 126.288 120.400 -0.757 0.000 2.469 244 D HA 0.109 4.748 4.640 -0.001 0.000 0.251 244 D C 0.751 176.417 176.300 -1.057 0.000 1.173 244 D CA -0.487 53.090 54.000 -0.704 0.000 0.882 244 D CB 1.073 41.664 40.800 -0.350 0.000 1.129 244 D HN 0.604 nan 8.370 nan 0.000 0.549 245 L N 3.916 124.514 121.223 -1.042 0.000 2.151 245 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 245 L C 1.450 178.115 176.870 -0.342 0.000 1.084 245 L CA 1.782 56.247 54.840 -0.624 0.000 0.764 245 L CB -0.175 41.728 42.059 -0.259 0.000 0.891 245 L HN 0.540 nan 8.230 nan 0.000 0.435 246 M N -2.001 117.422 119.600 -0.295 0.000 2.371 246 M HA 0.174 4.654 4.480 -0.001 0.000 0.246 246 M C 2.035 178.224 176.300 -0.186 0.000 1.103 246 M CA 0.822 56.007 55.300 -0.191 0.000 1.010 246 M CB -0.928 31.591 32.600 -0.135 0.000 1.457 246 M HN 0.476 nan 8.290 nan 0.000 0.486 247 S N 0.032 115.595 115.700 -0.228 0.000 2.562 247 S HA 0.084 4.553 4.470 -0.001 0.000 0.221 247 S C 1.025 175.532 174.600 -0.154 0.000 0.975 247 S CA -0.070 58.027 58.200 -0.172 0.000 0.918 247 S CB -0.061 63.037 63.200 -0.170 0.000 0.772 247 S HN 0.555 nan 8.310 nan 0.000 0.531 248 R N -0.031 120.361 120.500 -0.180 0.000 3.854 248 R HA -0.099 4.240 4.340 -0.001 0.000 0.352 248 R C -0.788 175.438 176.300 -0.124 0.000 1.156 248 R CA 0.771 56.755 56.100 -0.193 0.000 0.917 248 R CB -1.849 28.320 30.300 -0.218 0.000 1.471 248 R HN 0.546 nan 8.270 nan 0.000 0.521 249 R N -0.186 120.273 120.500 -0.068 0.000 2.698 249 R HA 0.729 5.068 4.340 -0.001 0.000 0.275 249 R C -1.155 175.207 176.300 0.102 0.000 1.001 249 R CA -0.771 55.322 56.100 -0.010 0.000 0.896 249 R CB 3.036 33.324 30.300 -0.019 0.000 1.218 249 R HN -0.042 nan 8.270 nan 0.000 0.462 250 V N 3.784 123.759 119.914 0.103 0.000 3.023 250 V HA 0.492 4.612 4.120 -0.001 0.000 0.294 250 V C -1.676 174.435 176.094 0.029 0.000 1.324 250 V CA -0.584 61.818 62.300 0.170 0.000 0.979 250 V CB 2.296 34.247 31.823 0.214 0.000 1.093 250 V HN 0.672 nan 8.190 nan 0.000 0.434 251 I N 5.701 126.292 120.570 0.034 0.000 2.389 251 I HA 0.785 4.955 4.170 -0.001 0.000 0.288 251 I C 0.117 176.230 176.117 -0.007 0.000 0.999 251 I CA -0.599 60.704 61.300 0.007 0.000 1.129 251 I CB 1.881 39.886 38.000 0.008 0.000 1.288 251 I HN 0.792 nan 8.210 nan 0.000 0.444 252 A N 5.619 128.459 122.820 0.035 0.000 2.310 252 A HA 0.907 5.226 4.320 -0.001 0.000 0.304 252 A C -0.537 177.072 177.584 0.042 0.000 1.231 252 A CA -0.354 51.692 52.037 0.016 0.000 0.799 252 A CB 1.105 20.144 19.000 0.065 0.000 1.162 252 A HN 0.788 nan 8.150 nan 0.000 0.486 253 A N 2.188 125.011 122.820 0.005 0.000 2.485 253 A HA 0.673 4.993 4.320 -0.001 0.000 0.292 253 A C 0.850 178.432 177.584 -0.003 0.000 1.147 253 A CA -0.296 51.747 52.037 0.011 0.000 0.750 253 A CB 0.746 19.746 19.000 0.001 0.000 1.331 253 A HN 0.953 nan 8.150 nan 0.000 0.419 254 N N 0.771 119.470 118.700 -0.000 0.000 2.244 254 N HA -0.097 4.643 4.740 -0.001 0.000 0.183 254 N C 0.201 175.704 175.510 -0.011 0.000 1.016 254 N CA 1.733 54.779 53.050 -0.006 0.000 0.866 254 N CB -0.467 38.019 38.487 -0.003 0.000 0.980 254 N HN 0.823 nan 8.380 nan 0.000 0.430 255 N N -1.712 116.981 118.700 -0.012 0.000 2.927 255 N HA 0.230 4.969 4.740 -0.001 0.000 0.248 255 N C -0.360 175.140 175.510 -0.016 0.000 1.443 255 N CA -0.774 52.268 53.050 -0.014 0.000 0.870 255 N CB 1.350 39.829 38.487 -0.013 0.000 1.444 255 N HN -0.215 nan 8.380 nan 0.000 0.519 256 R N -0.299 120.192 120.500 -0.015 0.000 2.189 256 R HA 0.085 4.424 4.340 -0.001 0.000 0.223 256 R C 1.639 177.928 176.300 -0.019 0.000 1.092 256 R CA 0.762 56.853 56.100 -0.015 0.000 0.989 256 R CB -0.217 30.075 30.300 -0.012 0.000 0.876 256 R HN 0.523 nan 8.270 nan 0.000 0.457 257 I N 0.920 121.478 120.570 -0.020 0.000 2.133 257 I HA -0.258 3.912 4.170 -0.001 0.000 0.238 257 I C 2.284 178.383 176.117 -0.030 0.000 1.074 257 I CA 1.537 62.822 61.300 -0.024 0.000 1.342 257 I CB -1.101 36.886 38.000 -0.023 0.000 1.053 257 I HN 0.180 nan 8.210 nan 0.000 0.404 258 L N 0.604 121.810 121.223 -0.030 0.000 2.083 258 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 258 L C 2.853 179.698 176.870 -0.041 0.000 1.083 258 L CA 1.271 56.089 54.840 -0.036 0.000 0.752 258 L CB -0.811 41.231 42.059 -0.029 0.000 0.899 258 L HN 0.196 nan 8.230 nan 0.000 0.433 259 A N 0.311 123.112 122.820 -0.032 0.000 1.865 259 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 259 A C 2.159 179.718 177.584 -0.042 0.000 1.191 259 A CA 1.823 53.840 52.037 -0.033 0.000 0.623 259 A CB -0.562 18.425 19.000 -0.021 0.000 0.826 259 A HN 0.434 nan 8.150 nan 0.000 0.444 260 E N -1.141 119.038 120.200 -0.035 0.000 2.097 260 E HA -0.263 4.087 4.350 -0.001 0.000 0.196 260 E C 2.306 178.876 176.600 -0.050 0.000 1.000 260 E CA 1.444 57.822 56.400 -0.037 0.000 0.804 260 E CB -0.135 29.548 29.700 -0.029 0.000 0.740 260 E HN 0.454 nan 8.360 nan 0.000 0.454 261 R N 1.129 121.597 120.500 -0.054 0.000 2.075 261 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 261 R C 2.003 178.250 176.300 -0.089 0.000 1.126 261 R CA 1.144 57.206 56.100 -0.064 0.000 0.963 261 R CB -0.448 29.816 30.300 -0.060 0.000 0.858 261 R HN 0.168 nan 8.270 nan 0.000 0.435 262 I N 0.221 120.725 120.570 -0.111 0.000 2.179 262 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 262 I C 2.264 178.278 176.117 -0.173 0.000 1.088 262 I CA 1.444 62.635 61.300 -0.182 0.000 1.357 262 I CB -0.482 37.390 38.000 -0.213 0.000 1.051 262 I HN 0.276 nan 8.210 nan 0.000 0.409 263 A N 0.848 123.599 122.820 -0.115 0.000 1.978 263 A HA -0.280 4.040 4.320 -0.001 0.000 0.220 263 A C 2.391 179.929 177.584 -0.077 0.000 1.170 263 A CA 2.094 54.079 52.037 -0.087 0.000 0.636 263 A CB -0.588 18.381 19.000 -0.052 0.000 0.810 263 A HN 0.463 nan 8.150 nan 0.000 0.448 264 K N -0.608 119.749 120.400 -0.072 0.000 2.097 264 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 264 K C 1.454 178.014 176.600 -0.065 0.000 1.050 264 K CA 1.479 57.731 56.287 -0.059 0.000 0.938 264 K CB -0.100 32.369 32.500 -0.051 0.000 0.718 264 K HN 0.347 nan 8.250 nan 0.000 0.442 265 E N 1.090 121.238 120.200 -0.086 0.000 2.216 265 E HA 0.001 4.350 4.350 -0.001 0.000 0.192 265 E C 1.145 177.689 176.600 -0.092 0.000 0.988 265 E CA 0.553 56.901 56.400 -0.086 0.000 0.834 265 E CB -0.026 29.611 29.700 -0.104 0.000 0.772 265 E HN 0.548 nan 8.360 nan 0.000 0.479 266 I N -0.736 119.765 120.570 -0.115 0.000 2.607 266 I HA 0.318 4.487 4.170 -0.001 0.000 0.305 266 I C -0.223 175.859 176.117 -0.058 0.000 0.995 266 I CA -1.082 60.158 61.300 -0.099 0.000 1.148 266 I CB 1.348 39.253 38.000 -0.159 0.000 1.323 266 I HN -0.342 nan 8.210 nan 0.000 0.461 267 Q N 3.848 123.627 119.800 -0.035 0.000 2.257 267 Q HA 0.413 4.753 4.340 -0.001 0.000 0.255 267 Q C -0.436 175.556 176.000 -0.013 0.000 0.920 267 Q CA -0.854 54.936 55.803 -0.022 0.000 0.927 267 Q CB 2.309 31.037 28.738 -0.017 0.000 1.229 267 Q HN 0.597 nan 8.270 nan 0.000 0.433 268 V N 3.879 123.784 119.914 -0.016 0.000 2.599 268 V HA 0.056 4.176 4.120 -0.001 0.000 0.300 268 V C 0.681 176.766 176.094 -0.014 0.000 1.034 268 V CA 0.238 62.529 62.300 -0.015 0.000 1.115 268 V CB 0.101 31.913 31.823 -0.020 0.000 0.934 268 V HN 0.595 nan 8.190 nan 0.000 0.485 269 I N 7.568 128.129 120.570 -0.015 0.000 2.353 269 I HA 0.328 4.498 4.170 -0.001 0.000 0.293 269 I C -1.725 174.378 176.117 -0.023 0.000 0.992 269 I CA -1.906 59.384 61.300 -0.017 0.000 1.268 269 I CB 1.958 39.949 38.000 -0.016 0.000 1.387 269 I HN 0.518 nan 8.210 nan 0.000 0.478 270 P HA 0.222 nan 4.420 nan 0.000 0.267 270 P C -1.169 176.117 177.300 -0.025 0.000 1.209 270 P CA 0.268 63.355 63.100 -0.021 0.000 0.763 270 P CB 0.790 32.481 31.700 -0.015 0.000 0.816 271 L N 0.897 122.102 121.223 -0.031 0.000 2.479 271 L HA 0.399 4.739 4.340 -0.001 0.000 0.255 271 L C 0.111 176.963 176.870 -0.029 0.000 1.026 271 L CA -1.071 53.749 54.840 -0.034 0.000 0.842 271 L CB 2.290 44.313 42.059 -0.060 0.000 1.444 271 L HN 0.348 nan 8.230 nan 0.000 0.409 272 Q N 1.714 121.505 119.800 -0.015 0.000 2.288 272 Q HA 0.357 4.697 4.340 -0.001 0.000 0.254 272 Q C -0.618 175.372 176.000 -0.017 0.000 0.932 272 Q CA -0.463 55.338 55.803 -0.004 0.000 0.902 272 Q CB 1.221 29.973 28.738 0.023 0.000 1.203 272 Q HN 0.478 nan 8.270 nan 0.000 0.415 273 R N 2.188 122.674 120.500 -0.023 0.000 2.726 273 R HA 0.043 4.382 4.340 -0.001 0.000 0.272 273 R C 0.431 176.726 176.300 -0.008 0.000 1.097 273 R CA -0.496 55.579 56.100 -0.041 0.000 1.198 273 R CB 0.424 30.694 30.300 -0.050 0.000 1.114 273 R HN 0.685 nan 8.270 nan 0.000 0.550 274 D N 0.715 121.102 120.400 -0.022 0.000 2.312 274 D HA -0.100 4.540 4.640 -0.001 0.000 0.211 274 D C 0.372 176.694 176.300 0.036 0.000 0.964 274 D CA 1.154 55.171 54.000 0.029 0.000 0.877 274 D CB 0.013 40.804 40.800 -0.016 0.000 0.924 274 D HN 0.509 nan 8.370 nan 0.000 0.515 275 D N -0.235 120.167 120.400 0.003 0.000 2.525 275 D HA 0.108 4.748 4.640 -0.001 0.000 0.229 275 D C 0.339 176.644 176.300 0.008 0.000 1.202 275 D CA -0.148 53.857 54.000 0.008 0.000 0.828 275 D CB 0.091 40.882 40.800 -0.015 0.000 1.008 275 D HN 0.108 nan 8.370 nan 0.000 0.493 276 E N -0.825 119.384 120.200 0.015 0.000 2.442 276 E HA 0.659 5.008 4.350 -0.001 0.000 0.261 276 E C -0.599 176.019 176.600 0.030 0.000 0.935 276 E CA -0.604 55.805 56.400 0.014 0.000 0.856 276 E CB 1.424 31.127 29.700 0.004 0.000 1.571 276 E HN 0.158 nan 8.360 nan 0.000 0.431 277 D N 0.000 120.417 120.400 0.028 0.000 6.856 277 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683