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 2byq_1_C DATA FIRST_RESID -6 DATA SEQUENCE KDDDDKLHSQ ANLMRLKSDL FNRSXMYPGP TKDDPLTVTL GFTLQDIVKA DATA SEQUENCE DSSTNEVDLV YYEQQRWKLN SLMWDPNEYG NITDFRTSAA DIWTPDITAY DATA SEQUENCE SSTRPVQVLS PQIAVVTHDG SVMFIPAQRL SFMcDPTGVD SEEGATcAVK DATA SEQUENCE FGSWVYSGFE IDLKTDTDQV DLSSYYASSK YEILSATQTR QVQHYSCCPE DATA SEQUENCE PYIDVNLVVK FRERR 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 -6 K HA 0.000 nan 4.320 nan 0.000 0.191 -6 K C 0.000 176.599 176.600 -0.002 0.000 0.988 -6 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 -6 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 -5 D N 0.977 121.377 120.400 0.000 0.000 2.263 -5 D HA -0.140 4.501 4.640 0.000 0.000 0.208 -5 D C 1.523 177.831 176.300 0.012 0.000 0.971 -5 D CA 1.794 55.797 54.000 0.004 0.000 0.867 -5 D CB -0.406 40.397 40.800 0.004 0.000 0.929 -5 D HN 0.525 nan 8.370 nan 0.000 0.492 -4 D N 0.414 120.823 120.400 0.014 0.000 2.097 -4 D HA -0.133 4.507 4.640 0.000 0.000 0.195 -4 D C 1.380 177.700 176.300 0.033 0.000 0.989 -4 D CA 1.151 55.162 54.000 0.019 0.000 0.827 -4 D CB -0.242 40.567 40.800 0.015 0.000 0.966 -4 D HN 0.294 nan 8.370 nan 0.000 0.456 -3 D N 0.330 120.754 120.400 0.040 0.000 2.084 -3 D HA -0.118 4.522 4.640 0.000 0.000 0.196 -3 D C 1.578 177.941 176.300 0.106 0.000 0.985 -3 D CA 0.873 54.921 54.000 0.080 0.000 0.826 -3 D CB -0.461 40.377 40.800 0.063 0.000 0.978 -3 D HN 0.187 nan 8.370 nan 0.000 0.456 -2 D N 0.185 120.608 120.400 0.038 0.000 2.190 -2 D HA -0.114 4.526 4.640 0.000 0.000 0.200 -2 D C 1.606 177.942 176.300 0.060 0.000 0.992 -2 D CA 0.986 55.000 54.000 0.024 0.000 0.854 -2 D CB 0.031 40.825 40.800 -0.009 0.000 0.936 -2 D HN 0.216 nan 8.370 nan 0.000 0.462 -1 K N -0.601 119.829 120.400 0.050 0.000 2.400 -1 K HA 0.070 4.390 4.320 0.000 0.000 0.194 -1 K C 1.346 177.972 176.600 0.043 0.000 1.033 -1 K CA -0.016 56.296 56.287 0.041 0.000 1.021 -1 K CB 0.372 32.887 32.500 0.025 0.000 0.808 -1 K HN 0.064 nan 8.250 nan 0.000 0.505 0 L N 0.458 121.717 121.223 0.060 0.000 2.209 0 L HA -0.029 4.312 4.340 0.000 0.000 0.207 0 L C 2.101 178.979 176.870 0.014 0.000 1.094 0 L CA 1.511 56.369 54.840 0.030 0.000 0.790 0 L CB -0.364 41.710 42.059 0.025 0.000 0.932 0 L HN 0.254 nan 8.230 nan 0.000 0.447 1 H N -1.066 117.995 119.070 -0.015 0.000 2.276 1 H HA -0.113 4.444 4.556 0.000 0.000 0.301 1 H C 2.352 177.669 175.328 -0.019 0.000 1.073 1 H CA 1.889 57.927 56.048 -0.017 0.000 1.311 1 H CB -0.057 29.697 29.762 -0.013 0.000 1.379 1 H HN 0.408 nan 8.280 nan 0.000 0.494 2 S N 0.709 116.481 115.700 0.121 0.000 2.387 2 S HA -0.247 4.223 4.470 0.000 0.000 0.230 2 S C 2.039 176.642 174.600 0.006 0.000 1.035 2 S CA 1.551 59.783 58.200 0.053 0.000 1.014 2 S CB -0.428 62.798 63.200 0.042 0.000 0.836 2 S HN 0.447 nan 8.310 nan 0.000 0.466 3 Q N 1.035 120.832 119.800 -0.004 0.000 2.049 3 Q HA 0.116 4.456 4.340 0.000 0.000 0.198 3 Q C 2.689 178.651 176.000 -0.063 0.000 0.971 3 Q CA 1.280 57.063 55.803 -0.034 0.000 0.833 3 Q CB -0.547 28.176 28.738 -0.026 0.000 0.896 3 Q HN 0.753 nan 8.270 nan 0.000 0.434 4 A N 1.270 124.048 122.820 -0.071 0.000 1.940 4 A HA -0.234 4.086 4.320 0.000 0.000 0.219 4 A C 1.759 179.291 177.584 -0.086 0.000 1.176 4 A CA 1.554 53.535 52.037 -0.095 0.000 0.631 4 A CB -0.580 18.334 19.000 -0.143 0.000 0.814 4 A HN 0.352 nan 8.150 nan 0.000 0.446 5 N N -0.465 118.198 118.700 -0.062 0.000 2.080 5 N HA -0.135 4.606 4.740 0.000 0.000 0.189 5 N C 1.724 177.163 175.510 -0.119 0.000 1.036 5 N CA 1.654 54.685 53.050 -0.032 0.000 0.846 5 N CB -0.343 38.157 38.487 0.021 0.000 1.015 5 N HN 0.417 nan 8.380 nan 0.000 0.423 6 L N 1.510 122.633 121.223 -0.166 0.000 2.083 6 L HA -0.016 4.324 4.340 0.000 0.000 0.209 6 L C 2.282 178.952 176.870 -0.333 0.000 1.083 6 L CA 1.280 55.935 54.840 -0.308 0.000 0.752 6 L CB -0.537 41.385 42.059 -0.229 0.000 0.899 6 L HN 0.125 nan 8.230 nan 0.000 0.433 7 M N -1.163 118.315 119.600 -0.204 0.000 2.080 7 M HA -0.240 4.240 4.480 0.000 0.000 0.260 7 M C 2.497 178.678 176.300 -0.197 0.000 1.068 7 M CA 1.805 57.002 55.300 -0.171 0.000 1.109 7 M CB -0.348 32.188 32.600 -0.106 0.000 1.342 7 M HN 0.213 nan 8.290 nan 0.000 0.405 8 R N 0.288 120.686 120.500 -0.170 0.000 2.062 8 R HA -0.166 4.174 4.340 0.000 0.000 0.231 8 R C 2.205 178.362 176.300 -0.237 0.000 1.136 8 R CA 1.553 57.572 56.100 -0.135 0.000 0.948 8 R CB -0.639 29.638 30.300 -0.039 0.000 0.845 8 R HN 0.280 nan 8.270 nan 0.000 0.430 9 L N 1.828 122.818 121.223 -0.387 0.000 2.021 9 L HA -0.233 4.107 4.340 0.000 0.000 0.215 9 L C 1.950 178.313 176.870 -0.845 0.000 1.074 9 L CA 1.990 56.328 54.840 -0.836 0.000 0.760 9 L CB -0.351 40.949 42.059 -1.266 0.000 0.889 9 L HN 0.052 nan 8.230 nan 0.000 0.433 10 K N -0.663 119.243 120.400 -0.822 0.000 2.057 10 K HA -0.100 4.220 4.320 0.000 0.000 0.207 10 K C 2.024 178.231 176.600 -0.655 0.000 1.049 10 K CA 1.563 57.325 56.287 -0.876 0.000 0.931 10 K CB -0.230 31.931 32.500 -0.565 0.000 0.714 10 K HN 0.622 nan 8.250 nan 0.000 0.440 11 S N 0.699 116.186 115.700 -0.356 0.000 2.522 11 S HA -0.062 4.408 4.470 0.000 0.000 0.227 11 S C 1.256 175.748 174.600 -0.180 0.000 0.986 11 S CA 0.786 58.875 58.200 -0.184 0.000 0.929 11 S CB 0.028 63.169 63.200 -0.097 0.000 0.769 11 S HN 0.161 nan 8.310 nan 0.000 0.529 12 D N 1.779 122.025 120.400 -0.258 0.000 2.162 12 D HA 0.124 4.764 4.640 0.000 0.000 0.203 12 D C 1.853 178.041 176.300 -0.188 0.000 0.967 12 D CA 0.780 54.679 54.000 -0.169 0.000 0.840 12 D CB -0.079 40.642 40.800 -0.131 0.000 0.972 12 D HN 0.380 nan 8.370 nan 0.000 0.482 13 L N -0.660 120.324 121.223 -0.397 0.000 2.162 13 L HA 0.005 4.345 4.340 0.000 0.000 0.205 13 L C 2.084 178.873 176.870 -0.135 0.000 1.086 13 L CA 0.648 55.283 54.840 -0.341 0.000 0.778 13 L CB -0.162 41.582 42.059 -0.526 0.000 0.928 13 L HN -0.006 nan 8.230 nan 0.000 0.446 14 F N -0.525 119.440 119.950 0.025 0.000 2.289 14 F HA 0.051 4.578 4.527 0.000 0.000 0.280 14 F C 1.722 177.544 175.800 0.037 0.000 1.045 14 F CA -0.048 57.982 58.000 0.050 0.000 1.236 14 F CB -0.421 38.609 39.000 0.050 0.000 1.116 14 F HN -0.083 nan 8.300 nan 0.000 0.550 15 N N 0.286 119.090 118.700 0.173 0.000 2.680 15 N HA 0.037 4.778 4.740 0.000 0.000 0.197 15 N C 0.204 175.753 175.510 0.066 0.000 1.288 15 N CA 0.323 53.435 53.050 0.102 0.000 0.924 15 N CB 0.082 38.607 38.487 0.064 0.000 1.025 15 N HN 0.235 nan 8.380 nan 0.000 0.447 16 R N -1.684 118.857 120.500 0.068 0.000 3.174 16 R HA 0.417 4.757 4.340 0.000 0.000 0.261 16 R C -0.727 175.621 176.300 0.080 0.000 1.071 16 R CA -0.539 55.598 56.100 0.061 0.000 0.936 16 R CB 0.615 30.937 30.300 0.036 0.000 1.436 16 R HN -0.003 nan 8.270 nan 0.000 0.424 20 Y N 3.566 123.909 120.300 0.071 0.000 2.539 20 Y HA 0.413 4.963 4.550 0.001 0.000 0.352 20 Y C -1.606 174.281 175.900 -0.022 0.000 1.004 20 Y CA -1.052 57.056 58.100 0.014 0.000 1.278 20 Y CB 0.788 39.266 38.460 0.030 0.000 1.136 20 Y HN 0.374 nan 8.280 nan 0.000 0.528 21 P HA 0.287 nan 4.420 nan 0.000 0.231 21 P C 0.154 177.053 177.300 -0.667 0.000 1.833 21 P CA 0.345 63.205 63.100 -0.400 0.000 1.023 21 P CB 0.075 31.661 31.700 -0.190 0.000 1.643 22 G N 2.028 109.948 108.800 -1.466 0.000 2.860 22 G HA2 -0.146 3.815 3.960 0.000 0.000 0.553 22 G HA3 -0.146 3.815 3.960 0.000 0.000 0.553 22 G C -2.941 171.235 174.900 -1.207 0.000 1.439 22 G CA -0.952 43.187 45.100 -1.601 0.000 0.879 22 G HN 0.250 nan 8.290 nan 0.000 0.545 23 P HA 0.359 nan 4.420 nan 0.000 0.269 23 P C 0.348 177.454 177.300 -0.323 0.000 1.215 23 P CA 0.714 63.490 63.100 -0.541 0.000 0.780 23 P CB 0.792 32.105 31.700 -0.645 0.000 0.898 24 T N -1.800 112.669 114.554 -0.140 0.000 2.901 24 T HA 0.372 4.722 4.350 0.000 0.000 0.293 24 T C 1.054 175.752 174.700 -0.003 0.000 1.084 24 T CA -0.945 61.134 62.100 -0.035 0.000 1.008 24 T CB 1.757 70.610 68.868 -0.024 0.000 1.170 24 T HN 0.129 nan 8.240 nan 0.000 0.509 25 K N 0.206 120.625 120.400 0.032 0.000 2.074 25 K HA -0.185 4.135 4.320 0.000 0.000 0.209 25 K C 1.742 178.345 176.600 0.006 0.000 1.048 25 K CA 1.755 58.063 56.287 0.035 0.000 0.926 25 K CB -0.228 32.274 32.500 0.003 0.000 0.713 25 K HN 0.576 nan 8.250 nan 0.000 0.444 26 D N 0.839 121.236 120.400 -0.005 0.000 2.133 26 D HA -0.164 4.476 4.640 0.000 0.000 0.195 26 D C 0.079 176.378 176.300 -0.001 0.000 0.997 26 D CA 1.234 55.229 54.000 -0.008 0.000 0.840 26 D CB -0.015 40.781 40.800 -0.007 0.000 0.947 26 D HN 0.189 nan 8.370 nan 0.000 0.452 27 D N -0.967 119.432 120.400 -0.001 0.000 2.517 27 D HA 0.240 4.880 4.640 0.000 0.000 0.263 27 D C -2.722 173.572 176.300 -0.010 0.000 1.233 27 D CA -1.648 52.355 54.000 0.005 0.000 0.849 27 D CB 1.354 42.166 40.800 0.021 0.000 1.261 27 D HN -0.067 nan 8.370 nan 0.000 0.516 28 P HA 0.494 nan 4.420 nan 0.000 0.289 28 P C -1.293 175.992 177.300 -0.024 0.000 1.299 28 P CA -0.845 62.246 63.100 -0.015 0.000 0.766 28 P CB 0.885 32.602 31.700 0.030 0.000 1.226 29 L N -1.174 120.031 121.223 -0.030 0.000 2.545 29 L HA 0.503 4.843 4.340 0.000 0.000 0.258 29 L C -1.398 175.490 176.870 0.030 0.000 0.942 29 L CA -0.006 54.833 54.840 -0.002 0.000 0.855 29 L CB 1.848 43.884 42.059 -0.038 0.000 1.374 29 L HN 0.245 nan 8.230 nan 0.000 0.411 30 T N 3.278 117.876 114.554 0.073 0.000 2.786 30 T HA 0.623 4.973 4.350 0.000 0.000 0.283 30 T C -0.649 174.141 174.700 0.149 0.000 0.992 30 T CA -0.395 61.755 62.100 0.082 0.000 0.954 30 T CB 1.473 70.374 68.868 0.056 0.000 0.934 30 T HN 0.357 nan 8.240 nan 0.000 0.440 31 V N 3.489 123.490 119.914 0.145 0.000 2.567 31 V HA 0.390 4.511 4.120 0.000 0.000 0.289 31 V C 0.572 176.745 176.094 0.132 0.000 1.049 31 V CA -0.408 62.010 62.300 0.198 0.000 0.969 31 V CB 1.655 33.562 31.823 0.139 0.000 0.995 31 V HN 0.925 nan 8.190 nan 0.000 0.471 32 T N 6.704 121.339 114.554 0.136 0.000 2.770 32 T HA 0.551 4.902 4.350 0.000 0.000 0.297 32 T C -0.283 174.422 174.700 0.009 0.000 0.997 32 T CA -0.155 61.980 62.100 0.057 0.000 0.949 32 T CB 0.251 69.143 68.868 0.040 0.000 0.941 32 T HN 0.322 nan 8.240 nan 0.000 0.457 33 L N 2.645 123.836 121.223 -0.054 0.000 2.343 33 L HA 0.834 5.175 4.340 0.000 0.000 0.275 33 L C 0.776 177.477 176.870 -0.281 0.000 1.056 33 L CA -0.613 54.103 54.840 -0.208 0.000 0.804 33 L CB 1.430 43.336 42.059 -0.255 0.000 1.203 33 L HN 0.712 nan 8.230 nan 0.000 0.440 34 G N 1.476 109.987 108.800 -0.482 0.000 2.753 34 G HA2 0.638 4.598 3.960 0.000 0.000 0.297 34 G HA3 0.638 4.598 3.960 0.000 0.000 0.297 34 G C -1.718 172.802 174.900 -0.633 0.000 1.430 34 G CA -0.323 44.542 45.100 -0.392 0.000 1.040 34 G HN 0.186 nan 8.290 nan 0.000 0.530 35 F N 0.762 120.620 119.950 -0.153 0.000 2.458 35 F HA 0.557 5.085 4.527 0.000 0.000 0.336 35 F C 0.610 176.311 175.800 -0.165 0.000 1.114 35 F CA -0.622 57.248 58.000 -0.217 0.000 0.987 35 F CB 2.866 41.656 39.000 -0.350 0.000 1.130 35 F HN 0.224 nan 8.300 nan 0.000 0.458 36 T N 5.036 119.561 114.554 -0.048 0.000 2.770 36 T HA 0.370 4.720 4.350 0.000 0.000 0.297 36 T C -0.693 173.886 174.700 -0.201 0.000 0.997 36 T CA -0.393 61.569 62.100 -0.231 0.000 0.949 36 T CB 0.556 69.048 68.868 -0.626 0.000 0.941 36 T HN 0.354 nan 8.240 nan 0.000 0.457 37 L N 3.976 125.177 121.223 -0.036 0.000 2.290 37 L HA 0.364 4.705 4.340 0.000 0.000 0.284 37 L C 0.988 177.926 176.870 0.113 0.000 1.078 37 L CA 0.479 55.363 54.840 0.074 0.000 0.815 37 L CB 0.943 43.064 42.059 0.104 0.000 1.162 37 L HN 0.641 nan 8.230 nan 0.000 0.435 38 Q N 1.633 121.468 119.800 0.058 0.000 2.442 38 Q HA 0.208 4.549 4.340 0.000 0.000 0.228 38 Q C -0.640 175.202 176.000 -0.263 0.000 0.902 38 Q CA 0.299 56.068 55.803 -0.057 0.000 0.933 38 Q CB 0.785 29.470 28.738 -0.089 0.000 1.071 38 Q HN 0.754 nan 8.270 nan 0.000 0.562 39 D N -0.923 119.414 120.400 -0.105 0.000 2.747 39 D HA 0.206 4.846 4.640 0.000 0.000 0.218 39 D C -1.607 174.780 176.300 0.144 0.000 1.230 39 D CA -0.361 53.541 54.000 -0.163 0.000 0.774 39 D CB 1.288 41.992 40.800 -0.160 0.000 1.667 39 D HN -0.010 nan 8.370 nan 0.000 0.499 40 I N 3.858 124.612 120.570 0.306 0.000 2.301 40 I HA 0.151 4.321 4.170 0.000 0.000 0.292 40 I C 1.516 177.770 176.117 0.228 0.000 1.046 40 I CA -0.488 60.906 61.300 0.156 0.000 1.282 40 I CB 1.553 39.526 38.000 -0.046 0.000 1.409 40 I HN 0.267 nan 8.210 nan 0.000 0.484 41 V N 5.084 125.074 119.914 0.127 0.000 2.379 41 V HA -0.022 4.099 4.120 0.000 0.000 0.243 41 V C 0.701 176.922 176.094 0.212 0.000 1.035 41 V CA 1.114 63.500 62.300 0.144 0.000 1.035 41 V CB -0.422 31.434 31.823 0.055 0.000 0.673 41 V HN 0.757 nan 8.190 nan 0.000 0.457 42 K N 0.047 120.526 120.400 0.132 0.000 2.535 42 K HA 0.659 4.980 4.320 0.000 0.000 0.251 42 K C -1.558 175.049 176.600 0.011 0.000 0.942 42 K CA -0.347 56.018 56.287 0.129 0.000 0.798 42 K CB 2.158 34.704 32.500 0.076 0.000 1.267 42 K HN 0.121 nan 8.250 nan 0.000 0.434 43 A N 3.277 126.122 122.820 0.041 0.000 2.310 43 A HA 0.333 4.654 4.320 0.000 0.000 0.304 43 A C -1.482 176.129 177.584 0.044 0.000 1.231 43 A CA -0.624 51.400 52.037 -0.020 0.000 0.799 43 A CB 1.132 20.100 19.000 -0.052 0.000 1.162 43 A HN 0.742 nan 8.150 nan 0.000 0.486 44 D N 2.540 122.942 120.400 0.003 0.000 2.467 44 D HA 0.277 4.917 4.640 0.000 0.000 0.220 44 D C 1.214 177.512 176.300 -0.002 0.000 1.103 44 D CA 0.297 54.303 54.000 0.011 0.000 0.886 44 D CB 0.844 41.642 40.800 -0.003 0.000 1.025 44 D HN 0.386 nan 8.370 nan 0.000 0.514 45 S N 1.046 116.754 115.700 0.013 0.000 2.660 45 S HA -0.090 4.380 4.470 0.000 0.000 0.223 45 S C 1.473 176.071 174.600 -0.003 0.000 0.963 45 S CA 0.373 58.575 58.200 0.003 0.000 0.932 45 S CB -0.230 62.979 63.200 0.014 0.000 0.775 45 S HN 0.325 nan 8.310 nan 0.000 0.531 46 S N 0.785 116.483 115.700 -0.002 0.000 2.503 46 S HA 0.054 4.525 4.470 0.000 0.000 0.215 46 S C 1.522 176.115 174.600 -0.011 0.000 1.003 46 S CA 0.462 58.660 58.200 -0.004 0.000 0.910 46 S CB -0.293 62.908 63.200 0.000 0.000 0.790 46 S HN 0.695 nan 8.310 nan 0.000 0.514 47 T N -2.156 112.387 114.554 -0.018 0.000 2.986 47 T HA 0.265 4.615 4.350 0.000 0.000 0.264 47 T C 0.032 174.708 174.700 -0.040 0.000 0.964 47 T CA -0.088 61.996 62.100 -0.025 0.000 0.895 47 T CB -0.397 68.456 68.868 -0.026 0.000 1.163 47 T HN 0.172 nan 8.240 nan 0.000 0.517 48 N N 2.085 120.757 118.700 -0.046 0.000 2.708 48 N HA -0.121 4.619 4.740 0.000 0.000 0.255 48 N C -0.994 174.443 175.510 -0.121 0.000 1.046 48 N CA 0.783 53.789 53.050 -0.073 0.000 0.715 48 N CB -1.382 37.067 38.487 -0.064 0.000 0.895 48 N HN 0.759 nan 8.380 nan 0.000 0.545 49 E N -0.429 119.699 120.200 -0.120 0.000 2.187 49 E HA 0.603 4.953 4.350 0.000 0.000 0.268 49 E C -0.413 176.069 176.600 -0.198 0.000 0.896 49 E CA -0.813 55.489 56.400 -0.164 0.000 0.766 49 E CB 2.011 31.659 29.700 -0.086 0.000 1.142 49 E HN -0.003 nan 8.360 nan 0.000 0.408 50 V N 2.752 122.454 119.914 -0.353 0.000 2.628 50 V HA 0.289 4.410 4.120 0.000 0.000 0.306 50 V C -0.927 175.152 176.094 -0.025 0.000 1.045 50 V CA -0.955 61.190 62.300 -0.258 0.000 0.905 50 V CB 1.988 33.574 31.823 -0.394 0.000 0.997 50 V HN 0.627 nan 8.190 nan 0.000 0.436 51 D N 4.682 125.095 120.400 0.021 0.000 2.414 51 D HA 0.590 5.230 4.640 0.000 0.000 0.232 51 D C -0.483 175.864 176.300 0.077 0.000 1.070 51 D CA -0.099 53.947 54.000 0.076 0.000 0.839 51 D CB 1.573 42.391 40.800 0.030 0.000 1.079 51 D HN 0.284 nan 8.370 nan 0.000 0.521 52 L N 0.684 121.979 121.223 0.121 0.000 2.344 52 L HA 0.673 5.013 4.340 0.000 0.000 0.272 52 L C -0.208 176.627 176.870 -0.058 0.000 1.035 52 L CA -1.290 53.601 54.840 0.085 0.000 0.807 52 L CB 1.665 43.843 42.059 0.197 0.000 1.237 52 L HN -0.014 nan 8.230 nan 0.000 0.442 53 V N 2.082 121.959 119.914 -0.063 0.000 2.407 53 V HA 0.478 4.598 4.120 0.000 0.000 0.291 53 V C -1.000 175.032 176.094 -0.104 0.000 1.018 53 V CA -0.527 61.662 62.300 -0.185 0.000 0.842 53 V CB 1.005 32.754 31.823 -0.123 0.000 0.996 53 V HN 0.652 nan 8.190 nan 0.000 0.426 54 Y N 3.799 124.084 120.300 -0.025 0.000 2.644 54 Y HA 0.860 5.410 4.550 0.000 0.000 0.338 54 Y C -1.139 174.766 175.900 0.008 0.000 1.119 54 Y CA -2.366 55.691 58.100 -0.071 0.000 1.060 54 Y CB 1.338 39.760 38.460 -0.063 0.000 1.294 54 Y HN 0.604 nan 8.280 nan 0.000 0.472 55 Y N -0.963 119.524 120.300 0.312 0.000 2.429 55 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 55 Y C -0.618 175.386 175.900 0.173 0.000 1.004 55 Y CA -1.879 56.346 58.100 0.208 0.000 1.075 55 Y CB 1.850 40.331 38.460 0.034 0.000 1.214 55 Y HN 0.807 nan 8.280 nan 0.000 0.455 56 E N 3.233 123.579 120.200 0.243 0.000 2.092 56 E HA 0.172 4.522 4.350 0.000 0.000 0.271 56 E C -1.214 175.280 176.600 -0.177 0.000 0.919 56 E CA -0.828 55.485 56.400 -0.146 0.000 0.760 56 E CB 1.074 30.709 29.700 -0.109 0.000 1.106 56 E HN 0.853 nan 8.360 nan 0.000 0.408 57 Q N 4.061 123.727 119.800 -0.224 0.000 2.307 57 Q HA 0.112 4.453 4.340 0.000 0.000 0.259 57 Q C -0.951 174.980 176.000 -0.116 0.000 0.998 57 Q CA -0.014 55.714 55.803 -0.125 0.000 0.923 57 Q CB 0.890 29.577 28.738 -0.084 0.000 1.196 57 Q HN 0.487 nan 8.270 nan 0.000 0.416 58 Q N 3.417 123.235 119.800 0.031 0.000 2.312 58 Q HA 0.556 4.896 4.340 0.000 0.000 0.263 58 Q C -1.044 175.132 176.000 0.294 0.000 0.995 58 Q CA -0.676 55.268 55.803 0.234 0.000 0.853 58 Q CB 2.106 31.130 28.738 0.478 0.000 1.300 58 Q HN 0.512 nan 8.270 nan 0.000 0.448 59 R N 2.214 122.923 120.500 0.349 0.000 2.512 59 R HA 0.418 4.758 4.340 0.000 0.000 0.291 59 R C -1.799 174.725 176.300 0.374 0.000 1.097 59 R CA -0.402 55.800 56.100 0.170 0.000 0.940 59 R CB 1.254 31.582 30.300 0.047 0.000 1.198 59 R HN 0.701 nan 8.270 nan 0.000 0.429 60 W N 1.605 122.932 121.300 0.046 0.000 3.038 60 W HA 0.624 5.284 4.660 0.001 0.000 0.347 60 W C -1.537 174.990 176.519 0.013 0.000 1.219 60 W CA -1.096 56.281 57.345 0.053 0.000 1.142 60 W CB 1.208 30.751 29.460 0.139 0.000 1.484 60 W HN 0.076 nan 8.180 nan 0.000 0.586 61 K N 1.870 122.344 120.400 0.123 0.000 2.507 61 K HA 0.550 4.871 4.320 0.000 0.000 0.252 61 K C -1.498 175.096 176.600 -0.011 0.000 0.943 61 K CA -0.641 55.623 56.287 -0.039 0.000 0.808 61 K CB 1.542 34.014 32.500 -0.048 0.000 1.142 61 K HN 0.575 nan 8.250 nan 0.000 0.426 62 L N 3.259 124.436 121.223 -0.076 0.000 2.362 62 L HA 0.331 4.671 4.340 0.000 0.000 0.275 62 L C 0.822 177.602 176.870 -0.150 0.000 0.998 62 L CA -0.897 53.845 54.840 -0.163 0.000 0.820 62 L CB 1.634 43.566 42.059 -0.211 0.000 1.270 62 L HN 0.597 nan 8.230 nan 0.000 0.415 63 N N 0.873 119.474 118.700 -0.166 0.000 2.069 63 N HA -0.193 4.547 4.740 0.000 0.000 0.191 63 N C 1.882 177.360 175.510 -0.054 0.000 1.031 63 N CA 1.813 54.805 53.050 -0.097 0.000 0.852 63 N CB 0.021 38.461 38.487 -0.077 0.000 1.018 63 N HN 0.749 nan 8.380 nan 0.000 0.423 64 S N -0.406 115.250 115.700 -0.073 0.000 2.500 64 S HA -0.037 4.433 4.470 0.000 0.000 0.239 64 S C 1.421 176.075 174.600 0.090 0.000 0.989 64 S CA 0.628 58.841 58.200 0.022 0.000 0.951 64 S CB -0.310 62.919 63.200 0.048 0.000 0.759 64 S HN 0.293 nan 8.310 nan 0.000 0.523 65 L N 0.284 121.550 121.223 0.071 0.000 2.667 65 L HA 0.409 4.750 4.340 0.000 0.000 0.232 65 L C 0.352 177.334 176.870 0.187 0.000 1.138 65 L CA -0.154 54.791 54.840 0.175 0.000 0.921 65 L CB -0.051 42.093 42.059 0.142 0.000 1.180 65 L HN 0.316 nan 8.230 nan 0.000 0.487 66 M N 0.042 119.692 119.600 0.084 0.000 2.314 66 M HA 0.297 4.778 4.480 0.000 0.000 0.342 66 M C -0.829 175.592 176.300 0.201 0.000 1.171 66 M CA -0.307 54.980 55.300 -0.021 0.000 1.098 66 M CB 1.105 33.653 32.600 -0.087 0.000 1.559 66 M HN 0.065 nan 8.290 nan 0.000 0.459 67 W N 0.504 121.854 121.300 0.084 0.000 3.062 67 W HA 0.620 5.280 4.660 0.000 0.000 0.336 67 W C -1.835 174.812 176.519 0.213 0.000 1.224 67 W CA -1.012 56.421 57.345 0.147 0.000 1.159 67 W CB 0.593 30.071 29.460 0.029 0.000 1.454 67 W HN 0.451 nan 8.180 nan 0.000 0.569 68 D N 1.895 122.601 120.400 0.511 0.000 2.412 68 D HA 0.403 5.044 4.640 0.000 0.000 0.224 68 D C -1.539 175.022 176.300 0.436 0.000 1.093 68 D CA -2.489 51.700 54.000 0.314 0.000 0.850 68 D CB 1.926 42.822 40.800 0.160 0.000 1.046 68 D HN 0.005 nan 8.370 nan 0.000 0.507 69 P HA -0.177 nan 4.420 nan 0.000 0.219 69 P C 0.578 177.996 177.300 0.197 0.000 1.145 69 P CA 0.901 64.225 63.100 0.373 0.000 0.813 69 P CB 0.208 31.991 31.700 0.138 0.000 0.771 70 N N -1.004 117.759 118.700 0.105 0.000 2.463 70 N HA -0.067 4.673 4.740 0.000 0.000 0.181 70 N C 1.278 176.750 175.510 -0.063 0.000 1.078 70 N CA 0.746 53.808 53.050 0.020 0.000 0.902 70 N CB -0.081 38.410 38.487 0.007 0.000 0.970 70 N HN 0.232 nan 8.380 nan 0.000 0.451 71 E N -0.595 119.509 120.200 -0.160 0.000 2.447 71 E HA 0.072 4.422 4.350 0.000 0.000 0.195 71 E C -0.432 175.733 176.600 -0.726 0.000 1.028 71 E CA 0.348 56.457 56.400 -0.485 0.000 0.876 71 E CB 0.191 29.462 29.700 -0.715 0.000 0.885 71 E HN 0.317 nan 8.360 nan 0.000 0.500 72 Y N -0.456 119.859 120.300 0.025 0.000 2.495 72 Y HA 0.384 4.934 4.550 0.000 0.000 0.362 72 Y C 0.739 176.636 175.900 -0.004 0.000 0.956 72 Y CA -1.156 56.922 58.100 -0.037 0.000 1.127 72 Y CB 0.745 39.121 38.460 -0.141 0.000 1.173 72 Y HN -0.076 nan 8.280 nan 0.000 0.639 73 G N 2.374 111.219 108.800 0.075 0.000 2.088 73 G HA2 -0.391 3.570 3.960 0.000 0.000 0.236 73 G HA3 -0.391 3.570 3.960 0.000 0.000 0.236 73 G C 0.820 175.768 174.900 0.080 0.000 0.582 73 G CA 1.173 46.310 45.100 0.063 0.000 1.030 73 G HN 0.796 nan 8.290 nan 0.000 0.395 74 N N -1.510 117.243 118.700 0.088 0.000 2.681 74 N HA -0.215 4.526 4.740 0.000 0.000 0.250 74 N C 0.739 176.320 175.510 0.118 0.000 1.133 74 N CA 1.359 54.457 53.050 0.081 0.000 0.732 74 N CB -0.991 37.520 38.487 0.038 0.000 1.107 74 N HN 0.769 nan 8.380 nan 0.000 0.559 75 I N 1.357 122.035 120.570 0.179 0.000 2.460 75 I HA -0.060 4.110 4.170 0.000 0.000 0.297 75 I C 1.991 178.353 176.117 0.408 0.000 1.139 75 I CA 0.502 61.924 61.300 0.204 0.000 1.340 75 I CB 0.386 38.429 38.000 0.072 0.000 1.444 75 I HN 0.191 nan 8.210 nan 0.000 0.557 76 T N 2.026 116.746 114.554 0.275 0.000 2.942 76 T HA -0.043 4.307 4.350 0.000 0.000 0.265 76 T C 0.501 175.510 174.700 0.515 0.000 1.062 76 T CA 0.795 63.036 62.100 0.234 0.000 1.139 76 T CB 0.047 68.949 68.868 0.058 0.000 0.883 76 T HN 0.713 nan 8.240 nan 0.000 0.468 77 D N -0.240 120.460 120.400 0.501 0.000 2.665 77 D HA 0.456 5.096 4.640 0.000 0.000 0.287 77 D C -0.985 175.591 176.300 0.459 0.000 1.266 77 D CA -0.901 53.422 54.000 0.539 0.000 0.830 77 D CB 1.175 42.132 40.800 0.261 0.000 1.356 77 D HN 0.443 nan 8.370 nan 0.000 0.437 78 F N -2.148 117.897 119.950 0.158 0.000 2.693 78 F HA 0.719 5.246 4.527 0.000 0.000 0.309 78 F C -1.370 174.466 175.800 0.059 0.000 1.129 78 F CA -1.190 56.840 58.000 0.050 0.000 0.948 78 F CB 1.322 40.288 39.000 -0.057 0.000 1.315 78 F HN 0.122 nan 8.300 nan 0.000 0.447 79 R N 1.270 121.847 120.500 0.130 0.000 2.349 79 R HA 0.740 5.081 4.340 0.000 0.000 0.299 79 R C -0.744 175.663 176.300 0.177 0.000 1.027 79 R CA -0.327 55.797 56.100 0.041 0.000 0.958 79 R CB 1.727 32.063 30.300 0.062 0.000 1.047 79 R HN 0.889 nan 8.270 nan 0.000 0.468 80 T N 0.327 114.928 114.554 0.079 0.000 2.868 80 T HA 0.265 4.615 4.350 0.000 0.000 0.306 80 T C -0.924 173.805 174.700 0.049 0.000 1.224 80 T CA -0.570 61.634 62.100 0.173 0.000 1.012 80 T CB 1.344 70.463 68.868 0.419 0.000 1.221 80 T HN 0.493 nan 8.240 nan 0.000 0.499 81 S N 1.608 117.329 115.700 0.036 0.000 2.549 81 S HA 0.355 4.825 4.470 0.000 0.000 0.286 81 S C 1.721 176.260 174.600 -0.102 0.000 1.314 81 S CA 0.244 58.432 58.200 -0.020 0.000 1.062 81 S CB 0.275 63.465 63.200 -0.015 0.000 0.865 81 S HN 0.891 nan 8.310 nan 0.000 0.498 82 A N 4.558 127.288 122.820 -0.150 0.000 2.032 82 A HA 0.020 4.340 4.320 0.000 0.000 0.221 82 A C 2.080 179.528 177.584 -0.227 0.000 1.165 82 A CA 1.821 53.676 52.037 -0.303 0.000 0.645 82 A CB -1.019 17.714 19.000 -0.445 0.000 0.807 82 A HN 1.274 nan 8.150 nan 0.000 0.453 83 A N -1.015 121.711 122.820 -0.155 0.000 2.278 83 A HA 0.177 4.498 4.320 0.000 0.000 0.212 83 A C 1.029 178.514 177.584 -0.166 0.000 1.213 83 A CA 0.910 52.869 52.037 -0.131 0.000 0.840 83 A CB -0.158 18.793 19.000 -0.082 0.000 0.866 83 A HN 0.384 nan 8.150 nan 0.000 0.489 84 D N -0.398 119.849 120.400 -0.254 0.000 2.392 84 D HA 0.194 4.834 4.640 0.000 0.000 0.206 84 D C 0.753 176.684 176.300 -0.615 0.000 1.046 84 D CA 0.436 54.140 54.000 -0.493 0.000 0.865 84 D CB 0.357 40.759 40.800 -0.663 0.000 0.969 84 D HN 0.708 nan 8.370 nan 0.000 0.509 85 I N -4.275 116.115 120.570 -0.300 0.000 3.108 85 I HA 0.554 4.724 4.170 0.000 0.000 0.312 85 I C -0.910 175.270 176.117 0.105 0.000 1.095 85 I CA -1.403 59.859 61.300 -0.062 0.000 1.000 85 I CB 1.962 39.998 38.000 0.060 0.000 1.229 85 I HN -0.253 nan 8.210 nan 0.000 0.454 86 W N 3.494 124.878 121.300 0.139 0.000 2.238 86 W HA 0.555 5.215 4.660 0.000 0.000 0.321 86 W C -0.424 176.189 176.519 0.157 0.000 1.293 86 W CA 0.479 57.915 57.345 0.152 0.000 1.204 86 W CB 1.005 30.635 29.460 0.283 0.000 1.167 86 W HN 0.744 nan 8.180 nan 0.000 0.553 87 T N 4.961 118.937 114.554 -0.963 0.000 2.893 87 T HA 0.557 4.908 4.350 0.000 0.000 0.291 87 T C -2.620 170.848 174.700 -2.052 0.000 1.028 87 T CA -2.261 59.139 62.100 -1.167 0.000 0.995 87 T CB 1.754 70.255 68.868 -0.612 0.000 1.051 87 T HN 0.309 nan 8.240 nan 0.000 0.470 88 P HA 0.198 nan 4.420 nan 0.000 0.271 88 P C -0.231 176.802 177.300 -0.446 0.000 1.218 88 P CA -0.136 62.349 63.100 -1.025 0.000 0.780 88 P CB 0.629 31.954 31.700 -0.624 0.000 0.901 89 D N 2.449 122.772 120.400 -0.129 0.000 2.690 89 D HA 0.027 4.667 4.640 0.000 0.000 0.236 89 D C 0.301 176.673 176.300 0.120 0.000 1.218 89 D CA -0.410 53.598 54.000 0.013 0.000 0.829 89 D CB -0.435 40.431 40.800 0.110 0.000 1.009 89 D HN 0.076 nan 8.370 nan 0.000 0.482 90 I N 1.710 122.342 120.570 0.104 0.000 2.978 90 I HA -0.057 4.113 4.170 0.000 0.000 0.293 90 I C 0.491 176.758 176.117 0.249 0.000 1.218 90 I CA 0.703 62.127 61.300 0.206 0.000 1.393 90 I CB -0.999 37.102 38.000 0.169 0.000 1.394 90 I HN -0.018 nan 8.210 nan 0.000 0.541 91 T N 5.536 120.273 114.554 0.305 0.000 2.887 91 T HA 0.631 4.981 4.350 0.000 0.000 0.288 91 T C 0.161 175.006 174.700 0.241 0.000 1.021 91 T CA -0.613 61.603 62.100 0.193 0.000 1.000 91 T CB 2.004 70.857 68.868 -0.025 0.000 1.034 91 T HN 0.683 nan 8.240 nan 0.000 0.467 92 A N 1.856 124.745 122.820 0.114 0.000 2.404 92 A HA 0.420 4.740 4.320 0.000 0.000 0.273 92 A C 0.273 177.807 177.584 -0.084 0.000 1.144 92 A CA -0.128 51.838 52.037 -0.118 0.000 0.806 92 A CB -0.185 18.699 19.000 -0.194 0.000 1.080 92 A HN 0.945 nan 8.150 nan 0.000 0.509 93 Y N 2.082 122.301 120.300 -0.134 0.000 2.243 93 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 93 Y C 2.495 178.391 175.900 -0.005 0.000 1.124 93 Y CA 2.170 60.277 58.100 0.012 0.000 1.159 93 Y CB 0.046 38.557 38.460 0.084 0.000 1.008 93 Y HN 0.704 nan 8.280 nan 0.000 0.527 94 S N -0.376 115.391 115.700 0.110 0.000 2.679 94 S HA 0.114 4.585 4.470 0.000 0.000 0.233 94 S C 0.477 175.138 174.600 0.101 0.000 0.951 94 S CA -0.261 58.006 58.200 0.112 0.000 0.973 94 S CB -1.035 62.261 63.200 0.160 0.000 0.778 94 S HN 0.244 nan 8.310 nan 0.000 0.477 95 S N 1.489 117.208 115.700 0.032 0.000 2.564 95 S HA 0.292 4.762 4.470 0.000 0.000 0.278 95 S C 1.045 175.651 174.600 0.011 0.000 1.333 95 S CA 0.039 58.263 58.200 0.041 0.000 1.048 95 S CB 1.005 64.198 63.200 -0.012 0.000 0.900 95 S HN 0.532 nan 8.310 nan 0.000 0.505 96 T N -0.967 113.602 114.554 0.025 0.000 2.990 96 T HA 0.315 4.665 4.350 0.000 0.000 0.250 96 T C 0.454 175.144 174.700 -0.018 0.000 1.041 96 T CA -0.427 61.670 62.100 -0.005 0.000 1.010 96 T CB -0.041 68.822 68.868 -0.008 0.000 1.003 96 T HN 0.598 nan 8.240 nan 0.000 0.499 97 R N 1.538 122.031 120.500 -0.012 0.000 2.651 97 R HA 0.468 4.808 4.340 0.000 0.000 0.278 97 R C -3.290 172.992 176.300 -0.029 0.000 1.010 97 R CA -2.039 54.048 56.100 -0.023 0.000 0.896 97 R CB 1.158 31.451 30.300 -0.012 0.000 1.211 97 R HN 0.084 nan 8.270 nan 0.000 0.456 98 P HA -0.027 nan 4.420 nan 0.000 0.261 98 P C -0.063 177.218 177.300 -0.030 0.000 1.183 98 P CA -0.095 62.973 63.100 -0.053 0.000 0.761 98 P CB 0.328 31.994 31.700 -0.056 0.000 0.785 99 V N 4.110 124.012 119.914 -0.019 0.000 2.788 99 V HA -0.086 4.034 4.120 0.000 0.000 0.307 99 V C 0.798 176.882 176.094 -0.017 0.000 1.069 99 V CA 0.435 62.735 62.300 0.000 0.000 1.173 99 V CB -0.402 31.448 31.823 0.046 0.000 0.925 99 V HN 0.507 nan 8.190 nan 0.000 0.492 100 Q N 2.283 122.062 119.800 -0.035 0.000 2.307 100 Q HA 0.494 4.834 4.340 0.000 0.000 0.262 100 Q C -0.875 175.096 176.000 -0.049 0.000 0.961 100 Q CA -0.712 55.068 55.803 -0.040 0.000 0.882 100 Q CB 2.085 30.797 28.738 -0.044 0.000 1.264 100 Q HN 0.721 nan 8.270 nan 0.000 0.446 101 V N 3.498 123.395 119.914 -0.030 0.000 2.389 101 V HA 0.092 4.212 4.120 0.000 0.000 0.264 101 V C 0.769 176.842 176.094 -0.034 0.000 1.049 101 V CA -0.071 62.214 62.300 -0.025 0.000 0.932 101 V CB 0.154 31.978 31.823 0.001 0.000 1.011 101 V HN 0.818 nan 8.190 nan 0.000 0.475 102 L N 3.487 124.681 121.223 -0.048 0.000 2.558 102 L HA 0.139 4.479 4.340 0.000 0.000 0.225 102 L C 1.208 178.056 176.870 -0.037 0.000 1.128 102 L CA 0.613 55.426 54.840 -0.046 0.000 0.868 102 L CB 0.148 42.173 42.059 -0.057 0.000 1.006 102 L HN 0.894 nan 8.230 nan 0.000 0.454 103 S N -1.972 113.705 115.700 -0.037 0.000 2.634 103 S HA 0.706 5.176 4.470 0.000 0.000 0.296 103 S C -2.654 171.939 174.600 -0.012 0.000 1.104 103 S CA -1.415 56.760 58.200 -0.040 0.000 0.920 103 S CB 1.419 64.573 63.200 -0.077 0.000 1.111 103 S HN -0.225 nan 8.310 nan 0.000 0.493 104 P HA 0.229 nan 4.420 nan 0.000 0.269 104 P C -0.847 176.509 177.300 0.094 0.000 1.215 104 P CA -0.313 62.809 63.100 0.035 0.000 0.780 104 P CB 0.229 31.945 31.700 0.026 0.000 0.898 105 Q N 2.041 121.920 119.800 0.132 0.000 2.963 105 Q HA 0.360 4.700 4.340 0.000 0.000 0.262 105 Q C -0.365 175.757 176.000 0.204 0.000 1.318 105 Q CA 0.126 56.081 55.803 0.252 0.000 1.089 105 Q CB 0.101 28.936 28.738 0.163 0.000 1.424 105 Q HN 0.471 nan 8.270 nan 0.000 0.560 106 I N 0.552 121.290 120.570 0.280 0.000 2.582 106 I HA 0.630 4.800 4.170 0.000 0.000 0.292 106 I C -0.608 175.648 176.117 0.232 0.000 1.066 106 I CA -0.917 60.476 61.300 0.154 0.000 1.053 106 I CB 2.126 40.180 38.000 0.091 0.000 1.241 106 I HN 0.283 nan 8.210 nan 0.000 0.421 107 A N 5.371 128.236 122.820 0.074 0.000 2.386 107 A HA 0.882 5.202 4.320 0.000 0.000 0.308 107 A C -1.117 176.425 177.584 -0.070 0.000 1.128 107 A CA -0.569 51.509 52.037 0.068 0.000 0.789 107 A CB 1.841 20.791 19.000 -0.083 0.000 1.325 107 A HN 0.378 nan 8.150 nan 0.000 0.437 108 V N 1.008 120.855 119.914 -0.112 0.000 2.417 108 V HA 0.478 4.598 4.120 0.000 0.000 0.291 108 V C -0.531 175.396 176.094 -0.278 0.000 1.024 108 V CA -0.429 61.760 62.300 -0.185 0.000 0.861 108 V CB 1.291 33.049 31.823 -0.108 0.000 0.985 108 V HN 0.603 nan 8.190 nan 0.000 0.436 109 V N 4.136 123.795 119.914 -0.424 0.000 2.417 109 V HA 0.502 4.622 4.120 0.000 0.000 0.291 109 V C 0.326 176.389 176.094 -0.052 0.000 1.024 109 V CA -0.317 61.785 62.300 -0.331 0.000 0.861 109 V CB 1.959 33.527 31.823 -0.425 0.000 0.985 109 V HN 0.945 nan 8.190 nan 0.000 0.436 110 T N 2.209 116.725 114.554 -0.063 0.000 2.944 110 T HA 0.285 4.636 4.350 0.000 0.000 0.284 110 T C 1.248 175.629 174.700 -0.532 0.000 1.010 110 T CA -0.005 62.057 62.100 -0.063 0.000 1.025 110 T CB 1.046 69.832 68.868 -0.137 0.000 1.079 110 T HN 0.969 nan 8.240 nan 0.000 0.516 111 H N 0.411 118.949 119.070 -0.888 0.000 2.456 111 H HA -0.056 4.501 4.556 0.000 0.000 0.296 111 H C 1.440 176.163 175.328 -1.009 0.000 1.079 111 H CA 1.625 56.573 56.048 -1.833 0.000 1.322 111 H CB -0.116 28.937 29.762 -1.182 0.000 1.388 111 H HN 0.597 nan 8.280 nan 0.000 0.538 112 D N -0.019 119.702 120.400 -1.133 0.000 2.336 112 D HA 0.040 4.680 4.640 0.000 0.000 0.229 112 D C 1.509 177.554 176.300 -0.425 0.000 1.061 112 D CA 0.661 54.248 54.000 -0.687 0.000 0.875 112 D CB -0.169 40.252 40.800 -0.631 0.000 0.904 112 D HN 0.703 nan 8.370 nan 0.000 0.525 113 G N 0.716 109.265 108.800 -0.419 0.000 2.195 113 G HA2 -0.304 3.657 3.960 0.000 0.000 0.246 113 G HA3 -0.304 3.657 3.960 0.000 0.000 0.246 113 G C 0.387 175.152 174.900 -0.225 0.000 0.984 113 G CA 0.281 45.241 45.100 -0.234 0.000 0.633 113 G HN 0.608 nan 8.290 nan 0.000 0.525 114 S N -0.223 115.313 115.700 -0.273 0.000 2.562 114 S HA 0.609 5.079 4.470 0.000 0.000 0.281 114 S C 0.120 174.505 174.600 -0.358 0.000 1.333 114 S CA -0.176 57.853 58.200 -0.286 0.000 1.052 114 S CB 2.648 65.705 63.200 -0.238 0.000 0.884 114 S HN 0.986 nan 8.310 nan 0.000 0.506 115 V N 4.002 123.571 119.914 -0.575 0.000 2.555 115 V HA 0.563 4.683 4.120 0.000 0.000 0.302 115 V C -0.212 175.438 176.094 -0.739 0.000 1.038 115 V CA -0.741 61.109 62.300 -0.750 0.000 0.887 115 V CB 1.763 32.812 31.823 -1.291 0.000 0.991 115 V HN 1.014 nan 8.190 nan 0.000 0.434 116 M N 5.176 124.508 119.600 -0.447 0.000 2.393 116 M HA 0.705 5.185 4.480 0.000 0.000 0.316 116 M C -2.346 173.928 176.300 -0.043 0.000 1.087 116 M CA -0.518 54.637 55.300 -0.240 0.000 0.937 116 M CB 1.932 34.452 32.600 -0.134 0.000 1.668 116 M HN 0.626 nan 8.290 nan 0.000 0.438 117 F N 6.217 126.102 119.950 -0.108 0.000 2.585 117 F HA 0.569 5.096 4.527 0.001 0.000 0.319 117 F C -1.903 173.919 175.800 0.036 0.000 1.165 117 F CA -1.098 56.911 58.000 0.014 0.000 0.949 117 F CB 1.350 40.474 39.000 0.206 0.000 1.218 117 F HN 0.501 nan 8.300 nan 0.000 0.453 118 I N 8.444 128.792 120.570 -0.370 0.000 2.621 118 I HA 0.296 4.466 4.170 0.000 0.000 0.276 118 I C -2.370 173.430 176.117 -0.530 0.000 1.118 118 I CA -1.648 59.426 61.300 -0.376 0.000 1.159 118 I CB 0.980 38.849 38.000 -0.217 0.000 1.357 118 I HN 0.297 nan 8.210 nan 0.000 0.513 119 P HA 0.263 nan 4.420 nan 0.000 0.281 119 P C -0.426 176.806 177.300 -0.114 0.000 1.252 119 P CA -0.165 62.666 63.100 -0.448 0.000 0.778 119 P CB 1.468 32.912 31.700 -0.425 0.000 0.895 120 A N 4.323 127.105 122.820 -0.063 0.000 2.309 120 A HA 0.478 4.798 4.320 0.000 0.000 0.298 120 A C -0.069 177.484 177.584 -0.051 0.000 1.165 120 A CA -0.288 51.770 52.037 0.036 0.000 0.821 120 A CB 0.452 19.479 19.000 0.045 0.000 1.102 120 A HN 0.595 nan 8.150 nan 0.000 0.500 121 Q N 0.421 120.122 119.800 -0.165 0.000 2.379 121 Q HA 0.478 4.818 4.340 0.000 0.000 0.278 121 Q C -0.928 174.790 176.000 -0.471 0.000 1.068 121 Q CA -0.736 54.888 55.803 -0.297 0.000 0.816 121 Q CB 2.909 31.479 28.738 -0.280 0.000 1.387 121 Q HN 0.787 nan 8.270 nan 0.000 0.413 122 R N 1.989 122.320 120.500 -0.282 0.000 2.343 122 R HA 0.576 4.916 4.340 0.000 0.000 0.320 122 R C -1.729 174.483 176.300 -0.147 0.000 0.956 122 R CA -0.544 55.417 56.100 -0.232 0.000 0.836 122 R CB 0.757 30.983 30.300 -0.124 0.000 1.151 122 R HN 0.564 nan 8.270 nan 0.000 0.450 123 L N 3.089 124.249 121.223 -0.105 0.000 2.356 123 L HA 0.477 4.817 4.340 0.000 0.000 0.277 123 L C -1.228 175.726 176.870 0.139 0.000 0.996 123 L CA -0.009 54.863 54.840 0.053 0.000 0.822 123 L CB 2.417 44.586 42.059 0.183 0.000 1.256 123 L HN 0.586 nan 8.230 nan 0.000 0.413 124 S N 5.666 121.438 115.700 0.120 0.000 2.438 124 S HA 0.665 5.135 4.470 0.000 0.000 0.293 124 S C -0.695 174.031 174.600 0.211 0.000 1.141 124 S CA -0.348 57.936 58.200 0.140 0.000 1.080 124 S CB 0.110 63.338 63.200 0.046 0.000 0.978 124 S HN 0.499 nan 8.310 nan 0.000 0.479 125 F N 0.483 120.419 119.950 -0.024 0.000 2.603 125 F HA 0.700 5.227 4.527 0.000 0.000 0.317 125 F C -0.530 175.254 175.800 -0.026 0.000 1.066 125 F CA -1.680 56.300 58.000 -0.033 0.000 0.941 125 F CB 0.990 39.960 39.000 -0.050 0.000 1.291 125 F HN 0.237 nan 8.300 nan 0.000 0.472 126 M N 3.315 122.856 119.600 -0.098 0.000 2.303 126 M HA 0.276 4.756 4.480 0.000 0.000 0.350 126 M C -0.765 175.338 176.300 -0.327 0.000 1.518 126 M CA 0.262 55.464 55.300 -0.164 0.000 1.070 126 M CB 0.339 32.926 32.600 -0.021 0.000 1.910 126 M HN 0.730 nan 8.290 nan 0.000 0.458 127 c N 4.435 122.825 118.600 -0.350 0.000 3.029 127 c HA 0.164 4.735 4.570 0.000 0.000 0.396 127 c C -0.958 173.031 174.090 -0.167 0.000 1.072 127 c CA -1.100 55.029 56.329 -0.333 0.000 1.269 127 c CB 0.541 42.616 42.510 -0.725 0.000 1.684 127 c HN 0.893 nan 8.230 nan 0.000 0.510 128 D N 7.026 127.377 120.400 -0.082 0.000 2.358 128 D HA 0.255 4.895 4.640 0.000 0.000 0.258 128 D C -1.500 174.780 176.300 -0.034 0.000 1.223 128 D CA -0.936 53.034 54.000 -0.051 0.000 0.886 128 D CB 1.643 42.421 40.800 -0.037 0.000 1.120 128 D HN 0.554 nan 8.370 nan 0.000 0.482 129 P HA 0.080 nan 4.420 nan 0.000 0.254 129 P C -0.007 177.244 177.300 -0.083 0.000 1.494 129 P CA -0.256 62.822 63.100 -0.038 0.000 0.961 129 P CB -0.363 31.352 31.700 0.025 0.000 1.493 130 T N -2.984 111.530 114.554 -0.066 0.000 2.928 130 T HA 0.380 4.730 4.350 0.000 0.000 0.305 130 T C 1.387 176.031 174.700 -0.092 0.000 1.035 130 T CA 0.617 62.680 62.100 -0.061 0.000 1.145 130 T CB 0.281 69.123 68.868 -0.042 0.000 0.963 130 T HN 0.279 nan 8.240 nan 0.000 0.545 131 G N 1.173 109.926 108.800 -0.078 0.000 2.176 131 G HA2 -0.318 3.643 3.960 0.000 0.000 0.253 131 G HA3 -0.318 3.643 3.960 0.000 0.000 0.253 131 G C 0.836 175.660 174.900 -0.127 0.000 0.979 131 G CA 0.187 45.233 45.100 -0.090 0.000 0.641 131 G HN 1.085 nan 8.290 nan 0.000 0.530 132 V N 1.788 121.607 119.914 -0.158 0.000 2.828 132 V HA -0.012 4.108 4.120 0.000 0.000 0.260 132 V C 1.857 177.926 176.094 -0.042 0.000 1.101 132 V CA 2.747 64.932 62.300 -0.192 0.000 1.123 132 V CB -0.164 31.566 31.823 -0.156 0.000 0.704 132 V HN 0.720 nan 8.190 nan 0.000 0.493 133 D N -0.757 119.629 120.400 -0.022 0.000 2.525 133 D HA 0.147 4.788 4.640 0.000 0.000 0.229 133 D C 0.398 176.689 176.300 -0.016 0.000 1.202 133 D CA 0.418 54.418 54.000 -0.000 0.000 0.828 133 D CB -0.006 40.800 40.800 0.010 0.000 1.008 133 D HN 0.535 nan 8.370 nan 0.000 0.493 134 S N -1.404 114.276 115.700 -0.033 0.000 2.677 134 S HA 0.397 4.867 4.470 0.000 0.000 0.304 134 S C 1.059 175.641 174.600 -0.029 0.000 1.108 134 S CA -0.635 57.546 58.200 -0.031 0.000 0.944 134 S CB 2.687 65.864 63.200 -0.040 0.000 1.127 134 S HN -0.095 nan 8.310 nan 0.000 0.511 135 E N 1.487 121.674 120.200 -0.022 0.000 2.086 135 E HA -0.281 4.069 4.350 0.000 0.000 0.205 135 E C 1.720 178.305 176.600 -0.024 0.000 1.027 135 E CA 2.507 58.896 56.400 -0.018 0.000 0.830 135 E CB -0.256 29.435 29.700 -0.015 0.000 0.751 135 E HN 0.772 nan 8.360 nan 0.000 0.456 136 E N -0.034 120.146 120.200 -0.034 0.000 2.385 136 E HA 0.095 4.445 4.350 0.000 0.000 0.194 136 E C 1.286 177.846 176.600 -0.066 0.000 1.013 136 E CA 0.804 57.181 56.400 -0.039 0.000 0.866 136 E CB -0.384 29.295 29.700 -0.035 0.000 0.832 136 E HN 0.326 nan 8.360 nan 0.000 0.500 137 G N 1.295 110.040 108.800 -0.091 0.000 2.553 137 G HA2 -0.086 3.874 3.960 0.000 0.000 0.242 137 G HA3 -0.086 3.874 3.960 0.000 0.000 0.242 137 G C -0.016 174.736 174.900 -0.247 0.000 1.277 137 G CA 0.564 45.561 45.100 -0.171 0.000 0.910 137 G HN 0.827 nan 8.290 nan 0.000 0.576 138 A N -2.210 120.329 122.820 -0.468 0.000 2.347 138 A HA 1.012 5.332 4.320 0.000 0.000 0.301 138 A C 0.003 177.414 177.584 -0.287 0.000 1.163 138 A CA 0.626 52.398 52.037 -0.441 0.000 0.860 138 A CB 1.745 20.353 19.000 -0.652 0.000 1.367 138 A HN 1.817 nan 8.150 nan 0.000 0.461 139 T N -0.377 114.130 114.554 -0.077 0.000 3.105 139 T HA 0.530 4.881 4.350 0.000 0.000 0.321 139 T C -1.331 173.467 174.700 0.163 0.000 1.135 139 T CA -0.208 61.948 62.100 0.093 0.000 1.053 139 T CB 0.821 69.714 68.868 0.042 0.000 1.133 139 T HN 0.815 nan 8.240 nan 0.000 0.463 140 c N 2.316 121.068 118.600 0.254 0.000 2.888 140 c HA 0.970 5.540 4.570 0.000 0.000 0.308 140 c C -0.127 174.104 174.090 0.235 0.000 1.213 140 c CA -0.631 55.852 56.329 0.256 0.000 1.461 140 c CB 1.275 43.986 42.510 0.335 0.000 1.934 140 c HN 1.104 nan 8.230 nan 0.000 0.474 141 A N 1.211 124.170 122.820 0.231 0.000 2.374 141 A HA 0.916 5.236 4.320 0.000 0.000 0.317 141 A C -1.198 176.474 177.584 0.146 0.000 1.094 141 A CA -0.519 51.600 52.037 0.136 0.000 0.765 141 A CB 1.586 20.630 19.000 0.073 0.000 1.268 141 A HN 1.563 nan 8.150 nan 0.000 0.438 142 V N 2.584 122.434 119.914 -0.107 0.000 2.655 142 V HA 0.522 4.643 4.120 0.000 0.000 0.301 142 V C -1.214 174.633 176.094 -0.412 0.000 1.082 142 V CA -0.773 61.331 62.300 -0.326 0.000 0.899 142 V CB 1.802 33.113 31.823 -0.854 0.000 1.014 142 V HN 0.903 nan 8.190 nan 0.000 0.429 143 K N 6.537 126.759 120.400 -0.298 0.000 2.211 143 K HA 0.601 4.921 4.320 0.000 0.000 0.275 143 K C -1.258 175.188 176.600 -0.256 0.000 1.024 143 K CA -0.306 55.857 56.287 -0.206 0.000 0.887 143 K CB 1.317 33.748 32.500 -0.114 0.000 1.084 143 K HN 0.495 nan 8.250 nan 0.000 0.463 144 F N 0.911 120.932 119.950 0.118 0.000 2.422 144 F HA 0.636 5.163 4.527 0.000 0.000 0.333 144 F C 0.922 176.865 175.800 0.238 0.000 1.095 144 F CA -0.354 57.786 58.000 0.234 0.000 1.038 144 F CB 2.191 41.347 39.000 0.259 0.000 1.156 144 F HN 0.780 nan 8.300 nan 0.000 0.483 145 G N 0.285 109.398 108.800 0.521 0.000 2.466 145 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 145 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 145 G C -1.518 173.687 174.900 0.509 0.000 1.460 145 G CA -0.980 44.371 45.100 0.419 0.000 0.791 145 G HN 0.633 nan 8.290 nan 0.000 0.505 146 S N -0.554 115.391 115.700 0.409 0.000 2.558 146 S HA 0.077 4.547 4.470 0.000 0.000 0.287 146 S C 1.002 175.911 174.600 0.515 0.000 1.321 146 S CA 0.283 58.738 58.200 0.424 0.000 1.048 146 S CB 0.238 63.682 63.200 0.407 0.000 0.844 146 S HN 0.599 nan 8.310 nan 0.000 0.512 147 W N 4.331 125.739 121.300 0.179 0.000 2.525 147 W HA 0.014 4.674 4.660 0.000 0.000 0.288 147 W C 1.509 178.053 176.519 0.042 0.000 1.200 147 W CA 1.184 58.542 57.345 0.022 0.000 1.349 147 W CB -0.091 29.302 29.460 -0.113 0.000 1.102 147 W HN 0.714 nan 8.180 nan 0.000 0.558 148 V N -2.417 117.577 119.914 0.134 0.000 3.212 148 V HA 0.192 4.312 4.120 0.000 0.000 0.244 148 V C 0.073 176.227 176.094 0.099 0.000 1.151 148 V CA 0.197 62.477 62.300 -0.035 0.000 1.119 148 V CB -0.970 30.759 31.823 -0.156 0.000 0.838 148 V HN -0.052 nan 8.190 nan 0.000 0.470 149 Y N 3.392 123.842 120.300 0.250 0.000 2.316 149 Y HA 0.620 5.170 4.550 0.000 0.000 0.331 149 Y C 1.303 177.158 175.900 -0.075 0.000 1.083 149 Y CA -0.173 57.998 58.100 0.120 0.000 1.206 149 Y CB 1.114 39.648 38.460 0.122 0.000 1.195 149 Y HN 0.405 nan 8.280 nan 0.000 0.497 150 S N 0.711 116.270 115.700 -0.235 0.000 2.641 150 S HA 0.257 4.727 4.470 0.000 0.000 0.261 150 S C 1.553 175.905 174.600 -0.414 0.000 1.257 150 S CA -0.368 57.310 58.200 -0.870 0.000 0.983 150 S CB 0.701 63.478 63.200 -0.705 0.000 0.990 150 S HN 0.894 nan 8.310 nan 0.000 0.572 151 G N -0.828 107.659 108.800 -0.521 0.000 2.535 151 G HA2 -0.031 3.929 3.960 0.000 0.000 0.218 151 G HA3 -0.031 3.929 3.960 0.000 0.000 0.218 151 G C 0.440 175.034 174.900 -0.510 0.000 1.122 151 G CA 0.299 45.113 45.100 -0.476 0.000 0.769 151 G HN 0.588 nan 8.290 nan 0.000 0.549 152 F N -0.218 119.664 119.950 -0.113 0.000 2.749 152 F HA 0.345 4.872 4.527 0.001 0.000 0.300 152 F C 2.205 177.969 175.800 -0.059 0.000 1.103 152 F CA 0.092 58.051 58.000 -0.068 0.000 1.342 152 F CB 0.595 39.561 39.000 -0.057 0.000 1.098 152 F HN 0.120 nan 8.300 nan 0.000 0.586 153 E N -0.042 120.200 120.200 0.069 0.000 2.152 153 E HA 0.274 4.625 4.350 0.000 0.000 0.195 153 E C 0.213 176.757 176.600 -0.094 0.000 0.934 153 E CA 0.489 56.883 56.400 -0.009 0.000 0.869 153 E CB 0.664 30.396 29.700 0.053 0.000 0.842 153 E HN 0.077 nan 8.360 nan 0.000 0.472 154 I N 1.557 122.093 120.570 -0.056 0.000 2.378 154 I HA 0.223 4.394 4.170 0.000 0.000 0.291 154 I C -0.771 175.334 176.117 -0.021 0.000 0.992 154 I CA -0.777 60.506 61.300 -0.029 0.000 1.154 154 I CB 1.532 39.560 38.000 0.047 0.000 1.315 154 I HN 0.017 nan 8.210 nan 0.000 0.448 155 D N 6.662 127.056 120.400 -0.010 0.000 2.217 155 D HA 0.597 5.237 4.640 0.000 0.000 0.248 155 D C -0.998 175.317 176.300 0.025 0.000 1.008 155 D CA -0.222 53.770 54.000 -0.014 0.000 0.914 155 D CB 1.708 42.495 40.800 -0.021 0.000 1.182 155 D HN 0.268 nan 8.370 nan 0.000 0.451 156 L N 1.983 123.220 121.223 0.023 0.000 2.346 156 L HA 0.541 4.881 4.340 0.000 0.000 0.274 156 L C -0.109 176.779 176.870 0.030 0.000 1.007 156 L CA -0.901 53.964 54.840 0.042 0.000 0.818 156 L CB 1.817 43.912 42.059 0.061 0.000 1.284 156 L HN 0.387 nan 8.230 nan 0.000 0.424 157 K N -0.058 120.361 120.400 0.032 0.000 2.512 157 K HA 0.779 5.099 4.320 0.000 0.000 0.263 157 K C -0.908 175.701 176.600 0.014 0.000 0.966 157 K CA -0.792 55.508 56.287 0.022 0.000 0.851 157 K CB 2.152 34.663 32.500 0.019 0.000 1.395 157 K HN 0.530 nan 8.250 nan 0.000 0.440 158 T N -1.979 112.581 114.554 0.011 0.000 2.940 158 T HA 0.294 4.644 4.350 0.000 0.000 0.288 158 T C -0.114 174.586 174.700 -0.001 0.000 1.033 158 T CA -0.687 61.412 62.100 -0.002 0.000 1.033 158 T CB 1.458 70.333 68.868 0.012 0.000 1.079 158 T HN 0.519 nan 8.240 nan 0.000 0.496 159 D N 0.324 120.718 120.400 -0.009 0.000 2.249 159 D HA 0.139 4.779 4.640 0.000 0.000 0.205 159 D C 0.753 177.054 176.300 0.002 0.000 0.962 159 D CA 1.155 55.152 54.000 -0.005 0.000 0.860 159 D CB 0.456 41.250 40.800 -0.010 0.000 0.955 159 D HN 0.738 nan 8.370 nan 0.000 0.505 160 T N -0.711 113.846 114.554 0.005 0.000 2.885 160 T HA 0.180 4.530 4.350 0.000 0.000 0.322 160 T C -0.977 173.734 174.700 0.018 0.000 1.387 160 T CA -0.742 61.364 62.100 0.011 0.000 1.041 160 T CB 1.486 70.361 68.868 0.011 0.000 1.287 160 T HN -0.248 nan 8.240 nan 0.000 0.491 161 D N 1.558 121.970 120.400 0.020 0.000 2.363 161 D HA 0.102 4.743 4.640 0.000 0.000 0.226 161 D C 0.636 176.952 176.300 0.028 0.000 1.020 161 D CA 0.251 54.267 54.000 0.026 0.000 0.892 161 D CB -0.012 40.802 40.800 0.023 0.000 0.900 161 D HN 0.503 nan 8.370 nan 0.000 0.531 162 Q N 1.069 120.884 119.800 0.024 0.000 2.303 162 Q HA 0.348 4.688 4.340 0.000 0.000 0.257 162 Q C -0.759 175.258 176.000 0.028 0.000 0.941 162 Q CA -0.681 55.136 55.803 0.022 0.000 0.931 162 Q CB 1.314 30.063 28.738 0.017 0.000 1.215 162 Q HN -0.083 nan 8.270 nan 0.000 0.437 163 V N 3.484 123.416 119.914 0.030 0.000 2.963 163 V HA 0.020 4.141 4.120 0.000 0.000 0.306 163 V C 0.179 176.289 176.094 0.027 0.000 1.077 163 V CA -0.096 62.227 62.300 0.039 0.000 1.124 163 V CB 1.044 32.880 31.823 0.021 0.000 0.987 163 V HN 0.862 nan 8.190 nan 0.000 0.487 164 D N 2.910 123.327 120.400 0.027 0.000 2.352 164 D HA 0.276 4.917 4.640 0.000 0.000 0.245 164 D C 0.273 176.590 176.300 0.029 0.000 1.224 164 D CA 0.012 54.025 54.000 0.022 0.000 0.879 164 D CB 0.696 41.506 40.800 0.016 0.000 1.057 164 D HN 0.402 nan 8.370 nan 0.000 0.491 165 L N 2.835 124.085 121.223 0.045 0.000 2.769 165 L HA 0.136 4.476 4.340 0.000 0.000 0.240 165 L C 2.046 178.981 176.870 0.109 0.000 1.163 165 L CA -0.181 54.710 54.840 0.086 0.000 0.962 165 L CB 0.065 42.144 42.059 0.033 0.000 1.258 165 L HN 0.326 nan 8.230 nan 0.000 0.513 166 S N -1.436 114.311 115.700 0.078 0.000 2.481 166 S HA -0.064 4.407 4.470 0.000 0.000 0.231 166 S C 1.671 176.329 174.600 0.096 0.000 0.996 166 S CA 1.201 59.448 58.200 0.080 0.000 0.942 166 S CB -0.024 63.214 63.200 0.063 0.000 0.768 166 S HN 0.320 nan 8.310 nan 0.000 0.520 167 S N 0.223 115.981 115.700 0.097 0.000 2.568 167 S HA 0.343 4.814 4.470 0.000 0.000 0.232 167 S C -0.294 174.371 174.600 0.108 0.000 0.975 167 S CA -0.715 57.542 58.200 0.096 0.000 0.949 167 S CB -0.282 62.966 63.200 0.081 0.000 0.829 167 S HN 0.665 nan 8.310 nan 0.000 0.479 168 Y N 2.346 122.676 120.300 0.049 0.000 2.712 168 Y HA 0.043 4.593 4.550 0.000 0.000 0.333 168 Y C 0.055 176.036 175.900 0.136 0.000 1.225 168 Y CA -0.430 57.717 58.100 0.078 0.000 1.499 168 Y CB 0.139 38.634 38.460 0.059 0.000 1.288 168 Y HN 0.265 nan 8.280 nan 0.000 0.575 169 Y N 6.240 126.096 120.300 -0.741 0.000 2.650 169 Y HA 0.225 4.775 4.550 0.000 0.000 0.342 169 Y C 1.012 176.829 175.900 -0.139 0.000 1.110 169 Y CA -0.513 57.353 58.100 -0.390 0.000 1.438 169 Y CB 0.362 38.574 38.460 -0.415 0.000 1.181 169 Y HN 0.771 nan 8.280 nan 0.000 0.526 170 A N 3.610 126.267 122.820 -0.271 0.000 2.070 170 A HA -0.128 4.193 4.320 0.000 0.000 0.220 170 A C 1.984 179.347 177.584 -0.369 0.000 1.159 170 A CA 1.741 53.661 52.037 -0.195 0.000 0.656 170 A CB -0.257 18.674 19.000 -0.114 0.000 0.800 170 A HN 0.610 nan 8.150 nan 0.000 0.453 171 S N -0.793 114.342 115.700 -0.941 0.000 2.602 171 S HA 0.264 4.734 4.470 0.000 0.000 0.240 171 S C 0.634 174.932 174.600 -0.502 0.000 0.992 171 S CA 0.251 58.015 58.200 -0.727 0.000 0.971 171 S CB -0.513 62.252 63.200 -0.724 0.000 0.855 171 S HN 0.591 nan 8.310 nan 0.000 0.481 172 S N 1.162 116.683 115.700 -0.297 0.000 2.585 172 S HA 0.220 4.690 4.470 0.000 0.000 0.273 172 S C 1.395 176.039 174.600 0.073 0.000 1.339 172 S CA -0.354 57.929 58.200 0.138 0.000 1.028 172 S CB 0.496 63.850 63.200 0.256 0.000 0.906 172 S HN 0.257 nan 8.310 nan 0.000 0.528 173 K N 1.657 122.064 120.400 0.013 0.000 2.281 173 K HA -0.063 4.257 4.320 0.000 0.000 0.203 173 K C -0.380 175.925 176.600 -0.491 0.000 1.046 173 K CA 1.302 57.403 56.287 -0.310 0.000 0.938 173 K CB -0.425 31.761 32.500 -0.524 0.000 0.737 173 K HN 0.680 nan 8.250 nan 0.000 0.458 174 Y N 0.767 121.203 120.300 0.227 0.000 2.376 174 Y HA 0.264 4.815 4.550 0.001 0.000 0.340 174 Y C -0.017 176.024 175.900 0.236 0.000 0.965 174 Y CA -1.127 57.125 58.100 0.253 0.000 1.078 174 Y CB 1.474 40.132 38.460 0.330 0.000 1.193 174 Y HN -0.124 nan 8.280 nan 0.000 0.452 175 E N 3.458 123.819 120.200 0.268 0.000 2.266 175 E HA 0.409 4.759 4.350 0.000 0.000 0.277 175 E C -0.705 175.916 176.600 0.036 0.000 1.018 175 E CA -0.710 55.755 56.400 0.110 0.000 0.840 175 E CB 1.273 31.016 29.700 0.072 0.000 1.082 175 E HN 0.355 nan 8.360 nan 0.000 0.395 176 I N 3.277 123.734 120.570 -0.187 0.000 2.440 176 I HA 0.078 4.248 4.170 0.000 0.000 0.294 176 I C 0.884 176.968 176.117 -0.056 0.000 0.995 176 I CA -0.012 61.193 61.300 -0.160 0.000 1.306 176 I CB 0.924 38.700 38.000 -0.374 0.000 1.407 176 I HN 0.639 nan 8.210 nan 0.000 0.501 177 L N 3.327 124.555 121.223 0.008 0.000 2.500 177 L HA 0.158 4.498 4.340 0.000 0.000 0.219 177 L C 0.733 177.605 176.870 0.004 0.000 1.057 177 L CA 0.379 55.224 54.840 0.009 0.000 0.854 177 L CB 0.126 42.199 42.059 0.023 0.000 1.078 177 L HN 0.786 nan 8.230 nan 0.000 0.480 178 S N -0.311 115.396 115.700 0.012 0.000 2.565 178 S HA 0.805 5.275 4.470 0.000 0.000 0.269 178 S C -1.404 173.200 174.600 0.006 0.000 1.153 178 S CA -0.125 58.080 58.200 0.007 0.000 0.835 178 S CB 2.421 65.631 63.200 0.017 0.000 1.122 178 S HN 0.113 nan 8.310 nan 0.000 0.462 179 A N 1.957 124.776 122.820 -0.002 0.000 2.509 179 A HA 0.729 5.049 4.320 0.000 0.000 0.282 179 A C -0.377 177.208 177.584 0.002 0.000 1.054 179 A CA -0.283 51.749 52.037 -0.007 0.000 0.820 179 A CB 0.809 19.790 19.000 -0.032 0.000 1.333 179 A HN 1.687 nan 8.150 nan 0.000 0.409 180 T N 0.151 114.711 114.554 0.010 0.000 2.863 180 T HA 0.700 5.050 4.350 0.000 0.000 0.285 180 T C -0.598 174.121 174.700 0.032 0.000 1.009 180 T CA -0.726 61.387 62.100 0.022 0.000 0.989 180 T CB 1.538 70.419 68.868 0.022 0.000 1.004 180 T HN 0.782 nan 8.240 nan 0.000 0.455 181 Q N 1.398 121.231 119.800 0.055 0.000 2.325 181 Q HA 0.611 4.951 4.340 0.000 0.000 0.262 181 Q C -1.213 174.830 176.000 0.072 0.000 0.968 181 Q CA -0.806 55.051 55.803 0.091 0.000 0.877 181 Q CB 1.338 30.170 28.738 0.155 0.000 1.253 181 Q HN 0.615 nan 8.270 nan 0.000 0.448 182 T N 2.284 116.881 114.554 0.071 0.000 2.879 182 T HA 0.329 4.679 4.350 0.000 0.000 0.290 182 T C -0.561 174.169 174.700 0.051 0.000 0.993 182 T CA -0.726 61.403 62.100 0.049 0.000 0.975 182 T CB 1.571 70.460 68.868 0.035 0.000 0.981 182 T HN 0.548 nan 8.240 nan 0.000 0.439 183 R N 2.604 123.127 120.500 0.039 0.000 2.537 183 R HA 0.272 4.612 4.340 0.000 0.000 0.280 183 R C -0.416 175.893 176.300 0.016 0.000 1.058 183 R CA 0.311 56.429 56.100 0.031 0.000 1.057 183 R CB 0.450 30.762 30.300 0.020 0.000 0.973 183 R HN 0.634 nan 8.270 nan 0.000 0.438 184 Q N 2.138 121.942 119.800 0.007 0.000 2.418 184 Q HA 0.387 4.727 4.340 0.000 0.000 0.282 184 Q C -1.692 174.285 176.000 -0.038 0.000 1.044 184 Q CA -0.954 54.841 55.803 -0.014 0.000 0.813 184 Q CB 2.995 31.723 28.738 -0.017 0.000 1.428 184 Q HN 0.384 nan 8.270 nan 0.000 0.402 185 V N 2.844 122.725 119.914 -0.055 0.000 2.448 185 V HA 0.382 4.502 4.120 0.000 0.000 0.295 185 V C -0.551 175.460 176.094 -0.139 0.000 1.025 185 V CA -0.619 61.617 62.300 -0.106 0.000 0.859 185 V CB 1.679 33.438 31.823 -0.106 0.000 0.988 185 V HN 0.640 nan 8.190 nan 0.000 0.431 186 Q N 3.275 122.939 119.800 -0.227 0.000 2.297 186 Q HA 0.646 4.986 4.340 0.000 0.000 0.269 186 Q C -1.031 174.629 176.000 -0.567 0.000 1.051 186 Q CA -0.679 54.922 55.803 -0.338 0.000 0.869 186 Q CB 2.531 31.026 28.738 -0.406 0.000 1.346 186 Q HN 0.751 nan 8.270 nan 0.000 0.457 187 H N -0.093 118.685 119.070 -0.487 0.000 2.851 187 H HA 0.491 5.048 4.556 0.000 0.000 0.372 187 H C -1.026 173.917 175.328 -0.642 0.000 1.158 187 H CA -0.343 55.500 56.048 -0.342 0.000 1.159 187 H CB 1.638 31.323 29.762 -0.128 0.000 1.757 187 H HN 0.515 nan 8.280 nan 0.000 0.546 188 Y N -0.586 119.764 120.300 0.083 0.000 2.570 188 Y HA 0.108 4.658 4.550 0.000 0.000 0.345 188 Y C 1.442 177.347 175.900 0.008 0.000 1.014 188 Y CA -0.713 57.379 58.100 -0.014 0.000 1.063 188 Y CB 1.951 40.316 38.460 -0.158 0.000 1.272 188 Y HN 0.539 nan 8.280 nan 0.000 0.477 189 S N 0.066 115.859 115.700 0.155 0.000 2.368 189 S HA -0.233 4.237 4.470 0.000 0.000 0.225 189 S C 2.028 176.673 174.600 0.074 0.000 1.030 189 S CA 1.746 59.998 58.200 0.087 0.000 0.999 189 S CB -0.562 62.676 63.200 0.063 0.000 0.844 189 S HN 0.926 nan 8.310 nan 0.000 0.459 190 C N 0.687 120.020 119.300 0.055 0.000 2.411 190 C HA 0.087 4.548 4.460 0.000 0.000 0.279 190 C C 1.161 176.175 174.990 0.040 0.000 1.288 190 C CA -1.253 57.771 59.018 0.009 0.000 1.764 190 C CB -1.861 25.830 27.740 -0.080 0.000 1.974 190 C HN 0.534 nan 8.230 nan 0.000 0.498 191 C N -0.669 118.688 119.300 0.094 0.000 3.173 191 C HA 0.553 5.013 4.460 0.000 0.000 0.310 191 C C -1.321 173.787 174.990 0.197 0.000 1.306 191 C CA -0.493 58.616 59.018 0.152 0.000 1.426 191 C CB 1.419 29.294 27.740 0.225 0.000 1.800 191 C HN 0.251 nan 8.230 nan 0.000 0.470 192 P HA 0.071 nan 4.420 nan 0.000 0.220 192 P C 0.058 177.501 177.300 0.238 0.000 1.154 192 P CA 1.120 64.324 63.100 0.174 0.000 0.830 192 P CB 0.482 32.257 31.700 0.125 0.000 0.803 193 E N 1.315 121.669 120.200 0.258 0.000 2.322 193 E HA 0.334 4.685 4.350 0.000 0.000 0.257 193 E C -2.231 174.476 176.600 0.178 0.000 1.155 193 E CA -2.168 54.379 56.400 0.245 0.000 0.936 193 E CB -0.518 29.307 29.700 0.209 0.000 1.130 193 E HN 0.194 nan 8.360 nan 0.000 0.465 194 P HA 0.113 nan 4.420 nan 0.000 0.277 194 P C -1.338 175.805 177.300 -0.262 0.000 1.240 194 P CA -0.101 62.772 63.100 -0.378 0.000 0.798 194 P CB 0.447 31.904 31.700 -0.404 0.000 0.979 195 Y N 0.191 120.351 120.300 -0.234 0.000 2.425 195 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 195 Y C 0.494 176.329 175.900 -0.108 0.000 0.969 195 Y CA -0.931 57.125 58.100 -0.074 0.000 1.052 195 Y CB 1.909 40.429 38.460 0.099 0.000 1.215 195 Y HN 0.114 nan 8.280 nan 0.000 0.451 196 I N 3.838 124.430 120.570 0.035 0.000 2.336 196 I HA 0.315 4.485 4.170 0.000 0.000 0.292 196 I C -1.054 175.100 176.117 0.061 0.000 0.991 196 I CA -0.512 60.790 61.300 0.004 0.000 1.227 196 I CB 1.011 38.992 38.000 -0.032 0.000 1.366 196 I HN 0.599 nan 8.210 nan 0.000 0.466 197 D N 4.951 125.368 120.400 0.028 0.000 2.423 197 D HA 0.568 5.208 4.640 0.000 0.000 0.235 197 D C -0.858 175.493 176.300 0.086 0.000 1.011 197 D CA -0.676 53.362 54.000 0.063 0.000 0.963 197 D CB 1.756 42.541 40.800 -0.024 0.000 1.349 197 D HN 0.098 nan 8.370 nan 0.000 0.508 198 V N 1.004 121.019 119.914 0.168 0.000 2.370 198 V HA 0.355 4.475 4.120 0.000 0.000 0.279 198 V C -0.362 175.862 176.094 0.216 0.000 1.029 198 V CA -0.812 61.599 62.300 0.187 0.000 0.870 198 V CB 0.908 32.866 31.823 0.224 0.000 0.984 198 V HN 0.564 nan 8.190 nan 0.000 0.451 199 N N 4.017 122.791 118.700 0.123 0.000 2.414 199 N HA 0.401 5.141 4.740 0.000 0.000 0.256 199 N C -0.926 174.627 175.510 0.072 0.000 1.029 199 N CA -0.430 52.663 53.050 0.072 0.000 0.948 199 N CB 1.183 39.687 38.487 0.029 0.000 1.102 199 N HN 0.572 nan 8.380 nan 0.000 0.496 200 L N 5.252 126.498 121.223 0.039 0.000 2.264 200 L HA 0.542 4.882 4.340 0.000 0.000 0.289 200 L C -1.336 175.503 176.870 -0.050 0.000 1.044 200 L CA -0.601 54.216 54.840 -0.037 0.000 0.807 200 L CB 1.058 43.027 42.059 -0.151 0.000 1.192 200 L HN 0.311 nan 8.230 nan 0.000 0.425 201 V N 6.040 125.944 119.914 -0.017 0.000 2.349 201 V HA 0.513 4.633 4.120 0.000 0.000 0.284 201 V C -0.325 175.791 176.094 0.035 0.000 1.014 201 V CA -0.716 61.598 62.300 0.024 0.000 0.826 201 V CB 1.387 33.230 31.823 0.033 0.000 1.009 201 V HN 0.512 nan 8.190 nan 0.000 0.431 202 V N 4.039 123.998 119.914 0.076 0.000 2.459 202 V HA 0.563 4.683 4.120 0.000 0.000 0.295 202 V C -0.112 176.131 176.094 0.248 0.000 1.029 202 V CA -0.804 61.554 62.300 0.097 0.000 0.874 202 V CB 1.862 33.689 31.823 0.006 0.000 0.985 202 V HN 0.870 nan 8.190 nan 0.000 0.438 203 K N 5.127 125.663 120.400 0.226 0.000 2.376 203 K HA 0.748 5.069 4.320 0.000 0.000 0.257 203 K C -1.404 175.372 176.600 0.295 0.000 0.939 203 K CA -0.490 55.937 56.287 0.234 0.000 0.809 203 K CB 1.441 33.996 32.500 0.092 0.000 1.121 203 K HN 0.683 nan 8.250 nan 0.000 0.425 204 F N 1.016 120.964 119.950 -0.004 0.000 2.668 204 F HA 0.620 5.148 4.527 0.000 0.000 0.309 204 F C -1.403 174.431 175.800 0.056 0.000 1.117 204 F CA -1.240 56.768 58.000 0.014 0.000 0.951 204 F CB 1.172 40.176 39.000 0.006 0.000 1.323 204 F HN 0.483 nan 8.300 nan 0.000 0.451 205 R N 0.296 120.877 120.500 0.134 0.000 2.774 205 R HA 0.561 4.901 4.340 0.000 0.000 0.272 205 R C -1.626 174.845 176.300 0.286 0.000 1.000 205 R CA -1.100 55.047 56.100 0.078 0.000 0.906 205 R CB 2.064 32.372 30.300 0.014 0.000 1.227 205 R HN 0.758 nan 8.270 nan 0.000 0.468 206 E N 1.980 122.318 120.200 0.229 0.000 2.398 206 E HA 0.065 4.415 4.350 0.000 0.000 0.263 206 E C -0.316 176.289 176.600 0.008 0.000 1.046 206 E CA -0.529 55.915 56.400 0.074 0.000 0.908 206 E CB 0.661 30.361 29.700 0.000 0.000 0.963 206 E HN 0.454 nan 8.360 nan 0.000 0.431 207 R N 2.303 122.766 120.500 -0.062 0.000 2.679 207 R HA 0.146 4.486 4.340 0.000 0.000 0.268 207 R C 0.265 176.549 176.300 -0.028 0.000 1.044 207 R CA -0.892 55.191 56.100 -0.030 0.000 1.105 207 R CB 0.354 30.628 30.300 -0.044 0.000 0.989 207 R HN 0.304 nan 8.270 nan 0.000 0.447 208 R N 0.000 120.492 120.500 -0.014 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 208 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535