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 2xva_1_B DATA FIRST_RESID -1 DATA SEQUENCE GAMVIRDENY FTDKYELTRT HSEVLEAVKV VKPGKTLDLG CGNGRNSLYL DATA SEQUENCE AANGYDVDAW DKNAMSIANV ERIKSIENLD NLHTRVVDLN NLTFDRQYDF DATA SEQUENCE ILSTVVLMFL EAKTIPGLIA NMQRCTKPGG YNLIVAAMDT ADYPCTVGFP DATA SEQUENCE FAFKEGELRR YYEGWERVKY NEDVGELHRT DANGNRIKLR FATMLARKK 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.929 174.900 0.049 0.000 0.946 -1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 0 A N -0.811 122.055 122.820 0.077 0.000 1.969 0 A HA 0.306 4.626 4.320 0.000 0.000 0.218 0 A C 1.600 179.223 177.584 0.066 0.000 1.169 0 A CA 1.911 54.002 52.037 0.090 0.000 0.635 0 A CB -0.824 18.273 19.000 0.161 0.000 0.810 0 A HN 1.460 nan 8.150 nan 0.000 0.445 1 M N -1.016 118.623 119.600 0.065 0.000 2.298 1 M HA -0.145 4.335 4.480 0.000 0.000 0.196 1 M C -0.136 176.182 176.300 0.030 0.000 0.531 1 M CA 0.355 55.680 55.300 0.043 0.000 0.459 1 M CB -2.210 30.406 32.600 0.027 0.000 1.279 1 M HN 0.482 nan 8.290 nan 0.000 0.915 2 V N -2.589 117.349 119.914 0.039 0.000 2.732 2 V HA 0.514 4.634 4.120 0.000 0.000 0.310 2 V C 1.156 177.236 176.094 -0.023 0.000 1.053 2 V CA -0.822 61.474 62.300 -0.006 0.000 0.957 2 V CB 2.053 33.853 31.823 -0.038 0.000 1.018 2 V HN 0.467 nan 8.190 nan 0.000 0.452 3 I N 0.720 121.242 120.570 -0.081 0.000 2.163 3 I HA 0.018 4.188 4.170 0.000 0.000 0.240 3 I C 1.660 177.639 176.117 -0.229 0.000 1.081 3 I CA 1.241 62.465 61.300 -0.127 0.000 1.353 3 I CB -0.062 37.843 38.000 -0.159 0.000 1.054 3 I HN 0.648 nan 8.210 nan 0.000 0.407 4 R N 2.375 122.678 120.500 -0.329 0.000 3.171 4 R HA 0.085 4.425 4.340 0.000 0.000 0.241 4 R C -0.751 175.528 176.300 -0.035 0.000 1.421 4 R CA -0.284 55.504 56.100 -0.520 0.000 1.444 4 R CB -0.254 29.635 30.300 -0.684 0.000 1.247 4 R HN 0.366 nan 8.270 nan 0.000 0.636 5 D N 0.152 120.641 120.400 0.148 0.000 2.567 5 D HA -0.036 4.604 4.640 0.000 0.000 0.275 5 D C 1.201 177.834 176.300 0.556 0.000 1.195 5 D CA -0.610 53.633 54.000 0.404 0.000 1.087 5 D CB 0.423 41.397 40.800 0.291 0.000 1.165 5 D HN 0.177 nan 8.370 nan 0.000 0.609 6 E N 0.550 121.030 120.200 0.466 0.000 2.118 6 E HA -0.283 4.067 4.350 0.000 0.000 0.195 6 E C 1.022 177.773 176.600 0.252 0.000 0.992 6 E CA 1.468 58.049 56.400 0.302 0.000 0.804 6 E CB -0.881 28.868 29.700 0.082 0.000 0.741 6 E HN 0.585 nan 8.360 nan 0.000 0.458 7 N N -0.352 118.466 118.700 0.196 0.000 2.354 7 N HA -0.070 4.670 4.740 0.000 0.000 0.179 7 N C 1.625 177.200 175.510 0.109 0.000 1.021 7 N CA 0.759 53.883 53.050 0.124 0.000 0.887 7 N CB -0.305 38.233 38.487 0.084 0.000 0.974 7 N HN 0.188 nan 8.380 nan 0.000 0.437 8 Y N 0.680 120.988 120.300 0.014 0.000 2.114 8 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 8 Y C 1.490 177.300 175.900 -0.150 0.000 1.143 8 Y CA 1.577 59.593 58.100 -0.139 0.000 1.135 8 Y CB -0.336 37.948 38.460 -0.292 0.000 0.980 8 Y HN -0.072 nan 8.280 nan 0.000 0.499 9 F N -0.169 119.928 119.950 0.246 0.000 2.186 9 F HA -0.168 4.359 4.527 0.000 0.000 0.299 9 F C 2.501 178.361 175.800 0.099 0.000 1.090 9 F CA 1.852 59.992 58.000 0.234 0.000 1.307 9 F CB -1.102 38.091 39.000 0.322 0.000 1.019 9 F HN -0.030 nan 8.300 nan 0.000 0.489 10 T N -0.826 113.860 114.554 0.220 0.000 2.737 10 T HA -0.223 4.127 4.350 0.000 0.000 0.265 10 T C 1.547 176.245 174.700 -0.003 0.000 1.038 10 T CA 1.800 63.963 62.100 0.105 0.000 1.144 10 T CB -0.424 68.491 68.868 0.080 0.000 0.866 10 T HN 0.245 nan 8.240 nan 0.000 0.434 11 D N 0.645 120.997 120.400 -0.080 0.000 2.097 11 D HA -0.069 4.571 4.640 0.000 0.000 0.197 11 D C 2.180 178.326 176.300 -0.257 0.000 0.984 11 D CA 1.174 55.082 54.000 -0.152 0.000 0.826 11 D CB -0.052 40.645 40.800 -0.172 0.000 0.973 11 D HN 0.256 nan 8.370 nan 0.000 0.460 12 K N -1.672 118.456 120.400 -0.453 0.000 2.103 12 K HA -0.102 4.218 4.320 0.000 0.000 0.204 12 K C 0.833 177.006 176.600 -0.712 0.000 1.052 12 K CA 0.981 56.826 56.287 -0.737 0.000 0.945 12 K CB 0.034 31.792 32.500 -1.236 0.000 0.722 12 K HN 0.263 nan 8.250 nan 0.000 0.443 13 Y N 0.103 120.370 120.300 -0.054 0.000 2.500 13 Y HA 0.246 4.796 4.550 0.000 0.000 0.246 13 Y C -0.373 175.532 175.900 0.009 0.000 1.146 13 Y CA -0.381 57.724 58.100 0.008 0.000 1.230 13 Y CB 0.850 39.359 38.460 0.082 0.000 1.214 13 Y HN 0.085 nan 8.280 nan 0.000 0.526 14 E N 0.181 120.431 120.200 0.084 0.000 2.791 14 E HA -0.222 4.128 4.350 0.000 0.000 0.271 14 E C -0.538 176.101 176.600 0.066 0.000 1.044 14 E CA 0.211 56.640 56.400 0.049 0.000 0.814 14 E CB -1.808 27.907 29.700 0.026 0.000 1.400 14 E HN 0.409 nan 8.360 nan 0.000 0.423 15 L N 0.882 122.172 121.223 0.112 0.000 2.436 15 L HA 0.172 4.512 4.340 0.000 0.000 0.265 15 L C 1.190 178.088 176.870 0.047 0.000 1.168 15 L CA -0.065 54.824 54.840 0.082 0.000 0.815 15 L CB 0.482 42.615 42.059 0.122 0.000 1.109 15 L HN -0.071 nan 8.230 nan 0.000 0.462 16 T N 1.747 116.305 114.554 0.006 0.000 2.932 16 T HA 0.037 4.387 4.350 0.000 0.000 0.312 16 T C 0.503 175.207 174.700 0.008 0.000 1.071 16 T CA -0.335 61.752 62.100 -0.021 0.000 1.128 16 T CB 0.297 69.128 68.868 -0.063 0.000 0.984 16 T HN 0.467 nan 8.240 nan 0.000 0.549 17 R N 1.733 122.233 120.500 0.000 0.000 2.619 17 R HA -0.034 4.306 4.340 0.000 0.000 0.268 17 R C 0.007 176.293 176.300 -0.022 0.000 0.990 17 R CA 0.184 56.288 56.100 0.006 0.000 1.092 17 R CB 0.057 30.348 30.300 -0.016 0.000 0.935 17 R HN 0.665 nan 8.270 nan 0.000 0.415 18 T N 4.410 118.946 114.554 -0.030 0.000 2.933 18 T HA -0.119 4.231 4.350 0.000 0.000 0.306 18 T C 0.313 174.952 174.700 -0.101 0.000 1.045 18 T CA 0.077 62.121 62.100 -0.094 0.000 1.143 18 T CB 0.054 68.762 68.868 -0.267 0.000 1.003 18 T HN 0.454 nan 8.240 nan 0.000 0.540 19 H N 2.747 121.734 119.070 -0.138 0.000 3.094 19 H HA -0.028 4.528 4.556 0.000 0.000 0.320 19 H C 1.609 176.851 175.328 -0.144 0.000 1.000 19 H CA 0.712 56.684 56.048 -0.126 0.000 1.413 19 H CB 0.688 30.376 29.762 -0.124 0.000 1.405 19 H HN 0.831 nan 8.280 nan 0.000 0.586 20 S N 3.665 119.216 115.700 -0.248 0.000 2.400 20 S HA -0.152 4.318 4.470 0.000 0.000 0.232 20 S C 1.388 175.999 174.600 0.018 0.000 1.025 20 S CA 1.208 59.338 58.200 -0.115 0.000 0.993 20 S CB 0.117 63.222 63.200 -0.159 0.000 0.808 20 S HN 0.680 nan 8.310 nan 0.000 0.478 21 E N 0.961 121.307 120.200 0.243 0.000 2.216 21 E HA 0.059 4.409 4.350 0.000 0.000 0.192 21 E C 2.284 178.906 176.600 0.037 0.000 0.988 21 E CA 0.677 57.143 56.400 0.110 0.000 0.834 21 E CB -0.461 29.279 29.700 0.066 0.000 0.772 21 E HN 0.511 nan 8.360 nan 0.000 0.479 22 V N 1.643 121.577 119.914 0.034 0.000 2.307 22 V HA -0.227 3.893 4.120 0.000 0.000 0.245 22 V C 2.503 178.541 176.094 -0.093 0.000 1.045 22 V CA 1.292 63.579 62.300 -0.021 0.000 1.024 22 V CB -0.557 31.228 31.823 -0.064 0.000 0.651 22 V HN 0.198 nan 8.190 nan 0.000 0.449 23 L N -0.314 120.815 121.223 -0.157 0.000 2.079 23 L HA -0.205 4.135 4.340 0.000 0.000 0.210 23 L C 2.601 179.426 176.870 -0.076 0.000 1.081 23 L CA 1.715 56.448 54.840 -0.179 0.000 0.752 23 L CB -0.683 41.259 42.059 -0.195 0.000 0.896 23 L HN 0.408 nan 8.230 nan 0.000 0.433 24 E N 0.215 120.381 120.200 -0.057 0.000 2.072 24 E HA -0.193 4.157 4.350 0.000 0.000 0.191 24 E C 2.353 178.913 176.600 -0.065 0.000 0.985 24 E CA 1.084 57.458 56.400 -0.043 0.000 0.801 24 E CB -0.161 29.521 29.700 -0.029 0.000 0.750 24 E HN 0.495 nan 8.360 nan 0.000 0.452 25 A N 1.538 124.310 122.820 -0.081 0.000 1.940 25 A HA -0.171 4.149 4.320 0.000 0.000 0.219 25 A C 2.530 179.963 177.584 -0.251 0.000 1.176 25 A CA 1.680 53.610 52.037 -0.178 0.000 0.631 25 A CB -0.936 17.977 19.000 -0.145 0.000 0.814 25 A HN 0.256 nan 8.150 nan 0.000 0.446 26 V N -2.166 117.667 119.914 -0.135 0.000 2.913 26 V HA -0.156 3.964 4.120 0.000 0.000 0.260 26 V C 1.723 177.800 176.094 -0.028 0.000 1.098 26 V CA 2.117 64.391 62.300 -0.043 0.000 1.121 26 V CB -0.909 30.985 31.823 0.120 0.000 0.714 26 V HN 0.527 nan 8.190 nan 0.000 0.487 27 K N 0.899 121.267 120.400 -0.054 0.000 2.280 27 K HA -0.019 4.301 4.320 0.000 0.000 0.202 27 K C 1.765 178.320 176.600 -0.076 0.000 1.047 27 K CA 1.744 58.004 56.287 -0.044 0.000 0.942 27 K CB -0.022 32.457 32.500 -0.034 0.000 0.739 27 K HN 0.726 nan 8.250 nan 0.000 0.457 28 V N -4.507 115.309 119.914 -0.163 0.000 3.368 28 V HA 0.146 4.266 4.120 0.000 0.000 0.255 28 V C 0.470 176.345 176.094 -0.365 0.000 1.466 28 V CA -0.581 61.600 62.300 -0.198 0.000 1.095 28 V CB 0.506 32.235 31.823 -0.156 0.000 0.899 28 V HN -0.204 nan 8.190 nan 0.000 0.440 29 V N 4.540 124.110 119.914 -0.573 0.000 2.439 29 V HA 0.240 4.360 4.120 0.000 0.000 0.271 29 V C 0.634 176.606 176.094 -0.204 0.000 1.040 29 V CA -0.333 61.548 62.300 -0.698 0.000 1.002 29 V CB 0.392 31.596 31.823 -1.033 0.000 1.000 29 V HN 0.783 nan 8.190 nan 0.000 0.477 30 K N 6.270 126.616 120.400 -0.090 0.000 2.382 30 K HA 0.317 4.637 4.320 0.000 0.000 0.275 30 K C -2.628 173.890 176.600 -0.137 0.000 1.009 30 K CA -1.337 54.910 56.287 -0.067 0.000 0.970 30 K CB 0.069 32.555 32.500 -0.024 0.000 0.934 30 K HN 0.309 nan 8.250 nan 0.000 0.479 31 P HA 0.035 nan 4.420 nan 0.000 0.263 31 P C -0.221 176.879 177.300 -0.334 0.000 1.175 31 P CA 0.308 62.875 63.100 -0.888 0.000 0.761 31 P CB 0.862 32.125 31.700 -0.729 0.000 0.794 32 G N 1.090 109.784 108.800 -0.176 0.000 2.427 32 G HA2 0.380 4.340 3.960 0.000 0.000 0.306 32 G HA3 0.380 4.340 3.960 0.000 0.000 0.306 32 G C -1.446 173.563 174.900 0.182 0.000 1.280 32 G CA -0.712 44.412 45.100 0.039 0.000 0.837 32 G HN 0.365 nan 8.290 nan 0.000 0.482 33 K N 0.744 121.255 120.400 0.185 0.000 2.416 33 K HA 0.599 4.919 4.320 0.000 0.000 0.283 33 K C -0.378 176.466 176.600 0.407 0.000 1.037 33 K CA 0.337 56.765 56.287 0.235 0.000 0.995 33 K CB 0.151 32.712 32.500 0.103 0.000 0.938 33 K HN 0.500 nan 8.250 nan 0.000 0.475 34 T N 4.645 119.430 114.554 0.384 0.000 2.876 34 T HA 0.476 4.826 4.350 0.000 0.000 0.289 34 T C -1.418 173.223 174.700 -0.097 0.000 1.014 34 T CA -0.727 61.508 62.100 0.224 0.000 0.986 34 T CB 1.152 70.158 68.868 0.230 0.000 1.021 34 T HN 0.397 nan 8.240 nan 0.000 0.458 35 L N 2.994 123.896 121.223 -0.534 0.000 2.349 35 L HA 0.609 4.949 4.340 0.000 0.000 0.278 35 L C -1.178 175.240 176.870 -0.753 0.000 0.996 35 L CA -0.509 53.757 54.840 -0.957 0.000 0.825 35 L CB 1.448 42.497 42.059 -1.684 0.000 1.243 35 L HN 0.529 nan 8.230 nan 0.000 0.412 36 D N 5.325 125.336 120.400 -0.650 0.000 2.454 36 D HA 0.270 4.910 4.640 0.000 0.000 0.225 36 D C -0.881 175.160 176.300 -0.432 0.000 1.081 36 D CA -0.071 53.641 54.000 -0.480 0.000 0.864 36 D CB 0.539 41.136 40.800 -0.339 0.000 1.040 36 D HN 0.525 nan 8.370 nan 0.000 0.517 37 L N 3.654 124.648 121.223 -0.381 0.000 2.295 37 L HA 0.453 4.793 4.340 0.000 0.000 0.288 37 L C 1.197 177.995 176.870 -0.121 0.000 1.079 37 L CA -0.421 54.270 54.840 -0.248 0.000 0.830 37 L CB 1.000 42.922 42.059 -0.229 0.000 1.200 37 L HN 0.731 nan 8.230 nan 0.000 0.438 38 G N 2.093 110.862 108.800 -0.051 0.000 2.520 38 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 38 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 38 G C 0.702 175.569 174.900 -0.055 0.000 1.140 38 G CA -0.087 44.998 45.100 -0.024 0.000 1.012 38 G HN 0.923 nan 8.290 nan 0.000 0.511 39 C N -0.472 118.792 119.300 -0.060 0.000 2.422 39 C HA 0.464 4.924 4.460 0.000 0.000 0.286 39 C C 2.653 177.603 174.990 -0.067 0.000 1.412 39 C CA 0.653 59.620 59.018 -0.084 0.000 1.786 39 C CB -1.346 26.343 27.740 -0.084 0.000 1.835 39 C HN 2.526 nan 8.230 nan 0.000 0.533 40 G N 1.624 110.393 108.800 -0.052 0.000 2.596 40 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 40 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 40 G C 0.468 175.337 174.900 -0.053 0.000 1.240 40 G CA 0.638 45.705 45.100 -0.055 0.000 0.985 40 G HN 0.511 nan 8.290 nan 0.000 0.555 41 N N 2.852 121.521 118.700 -0.052 0.000 2.501 41 N HA 0.191 4.931 4.740 0.000 0.000 0.195 41 N C 1.766 177.232 175.510 -0.074 0.000 1.213 41 N CA 1.793 54.812 53.050 -0.052 0.000 0.864 41 N CB -0.003 38.463 38.487 -0.035 0.000 0.999 41 N HN 1.872 nan 8.380 nan 0.000 0.454 42 G N 1.803 110.551 108.800 -0.087 0.000 2.157 42 G HA2 -0.352 3.608 3.960 0.000 0.000 0.239 42 G HA3 -0.352 3.608 3.960 0.000 0.000 0.239 42 G C 1.175 175.982 174.900 -0.155 0.000 0.982 42 G CA 0.461 45.485 45.100 -0.126 0.000 0.650 42 G HN 0.560 nan 8.290 nan 0.000 0.527 43 R N 0.035 120.471 120.500 -0.106 0.000 2.117 43 R HA -0.079 4.261 4.340 0.000 0.000 0.243 43 R C 1.906 178.144 176.300 -0.103 0.000 1.143 43 R CA 1.907 57.951 56.100 -0.093 0.000 0.968 43 R CB -0.474 29.808 30.300 -0.030 0.000 0.863 43 R HN 0.397 nan 8.270 nan 0.000 0.444 44 N N 0.276 118.919 118.700 -0.095 0.000 2.336 44 N HA 0.011 4.751 4.740 0.000 0.000 0.177 44 N C 1.697 177.153 175.510 -0.090 0.000 1.018 44 N CA 1.179 54.181 53.050 -0.081 0.000 0.878 44 N CB -0.048 38.377 38.487 -0.103 0.000 0.997 44 N HN 0.195 nan 8.380 nan 0.000 0.433 45 S N 1.452 117.071 115.700 -0.135 0.000 2.368 45 S HA 0.042 4.512 4.470 0.000 0.000 0.225 45 S C 2.127 176.633 174.600 -0.157 0.000 1.030 45 S CA 0.726 58.843 58.200 -0.139 0.000 0.999 45 S CB -0.156 62.959 63.200 -0.140 0.000 0.844 45 S HN 0.203 nan 8.310 nan 0.000 0.459 46 L N -0.453 120.607 121.223 -0.272 0.000 2.072 46 L HA -0.071 4.269 4.340 0.000 0.000 0.205 46 L C 2.283 178.887 176.870 -0.444 0.000 1.079 46 L CA 1.320 55.880 54.840 -0.467 0.000 0.752 46 L CB -0.566 40.957 42.059 -0.893 0.000 0.906 46 L HN 0.317 nan 8.230 nan 0.000 0.436 47 Y N 0.757 120.795 120.300 -0.437 0.000 2.128 47 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 47 Y C 2.309 178.200 175.900 -0.015 0.000 1.154 47 Y CA 1.681 59.715 58.100 -0.110 0.000 1.149 47 Y CB -0.170 38.264 38.460 -0.043 0.000 0.976 47 Y HN -0.011 nan 8.280 nan 0.000 0.505 48 L N -0.532 120.739 121.223 0.081 0.000 2.056 48 L HA -0.173 4.167 4.340 0.000 0.000 0.207 48 L C 2.778 179.714 176.870 0.109 0.000 1.078 48 L CA 1.087 55.946 54.840 0.030 0.000 0.749 48 L CB -0.960 41.041 42.059 -0.097 0.000 0.901 48 L HN 0.324 nan 8.230 nan 0.000 0.433 49 A N 0.047 122.886 122.820 0.031 0.000 1.930 49 A HA -0.126 4.194 4.320 0.000 0.000 0.217 49 A C 2.493 180.093 177.584 0.026 0.000 1.175 49 A CA 1.570 53.628 52.037 0.035 0.000 0.627 49 A CB -0.634 18.349 19.000 -0.028 0.000 0.815 49 A HN 0.388 nan 8.150 nan 0.000 0.443 50 A N -0.358 122.467 122.820 0.009 0.000 2.015 50 A HA -0.079 4.241 4.320 0.000 0.000 0.219 50 A C 1.250 178.812 177.584 -0.036 0.000 1.163 50 A CA 1.263 53.316 52.037 0.027 0.000 0.646 50 A CB -0.255 18.834 19.000 0.150 0.000 0.806 50 A HN 0.506 nan 8.150 nan 0.000 0.448 51 N N -1.109 117.559 118.700 -0.053 0.000 2.535 51 N HA 0.318 5.058 4.740 0.000 0.000 0.294 51 N C 0.690 176.248 175.510 0.082 0.000 1.408 51 N CA 0.745 53.767 53.050 -0.047 0.000 0.927 51 N CB 0.943 39.297 38.487 -0.222 0.000 1.276 51 N HN 0.536 nan 8.380 nan 0.000 0.505 52 G N 0.178 109.005 108.800 0.046 0.000 2.179 52 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 52 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 52 G C -0.486 174.325 174.900 -0.148 0.000 0.990 52 G CA -0.344 44.713 45.100 -0.072 0.000 0.646 52 G HN 0.309 nan 8.290 nan 0.000 0.517 53 Y N 1.915 122.227 120.300 0.019 0.000 2.334 53 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 53 Y C 0.117 176.049 175.900 0.053 0.000 1.130 53 Y CA -1.078 57.057 58.100 0.058 0.000 1.163 53 Y CB 1.035 39.556 38.460 0.101 0.000 1.207 53 Y HN 0.036 nan 8.280 nan 0.000 0.471 54 D N 3.060 123.581 120.400 0.202 0.000 2.396 54 D HA 0.284 4.924 4.640 0.000 0.000 0.225 54 D C -0.894 175.530 176.300 0.207 0.000 1.121 54 D CA -0.081 54.025 54.000 0.177 0.000 0.853 54 D CB 1.588 42.486 40.800 0.164 0.000 1.043 54 D HN 0.143 nan 8.370 nan 0.000 0.500 55 V N 2.692 122.694 119.914 0.147 0.000 2.417 55 V HA 0.136 4.256 4.120 0.000 0.000 0.291 55 V C -0.030 176.130 176.094 0.110 0.000 1.024 55 V CA -0.866 61.484 62.300 0.083 0.000 0.861 55 V CB 1.967 33.786 31.823 -0.006 0.000 0.985 55 V HN 0.326 nan 8.190 nan 0.000 0.436 56 D N 4.191 124.610 120.400 0.032 0.000 2.280 56 D HA 0.578 5.218 4.640 0.000 0.000 0.243 56 D C 0.032 176.124 176.300 -0.347 0.000 1.129 56 D CA 0.189 54.155 54.000 -0.057 0.000 0.848 56 D CB 1.840 42.526 40.800 -0.189 0.000 1.107 56 D HN 0.719 nan 8.370 nan 0.000 0.471 57 A N 3.601 126.368 122.820 -0.087 0.000 2.285 57 A HA 0.536 4.856 4.320 0.000 0.000 0.310 57 A C -1.256 176.461 177.584 0.221 0.000 1.266 57 A CA -0.829 51.163 52.037 -0.075 0.000 0.832 57 A CB 0.720 19.695 19.000 -0.043 0.000 1.163 57 A HN 0.359 nan 8.150 nan 0.000 0.499 58 W N 1.104 122.335 121.300 -0.114 0.000 2.702 58 W HA 0.716 5.376 4.660 0.001 0.000 0.331 58 W C -0.340 176.121 176.519 -0.096 0.000 1.049 58 W CA -0.701 56.583 57.345 -0.102 0.000 1.230 58 W CB 1.613 30.994 29.460 -0.132 0.000 1.408 58 W HN 0.712 nan 8.180 nan 0.000 0.492 59 D N 0.935 121.422 120.400 0.147 0.000 2.623 59 D HA 0.094 4.734 4.640 0.000 0.000 0.241 59 D C 0.481 176.791 176.300 0.016 0.000 1.241 59 D CA -0.393 53.639 54.000 0.053 0.000 0.788 59 D CB 2.212 43.021 40.800 0.015 0.000 1.413 59 D HN 0.442 nan 8.370 nan 0.000 0.429 60 K N 0.869 121.268 120.400 -0.001 0.000 2.305 60 K HA 0.032 4.352 4.320 0.000 0.000 0.199 60 K C 0.702 177.289 176.600 -0.022 0.000 1.047 60 K CA 0.271 56.549 56.287 -0.014 0.000 0.976 60 K CB 0.201 32.696 32.500 -0.010 0.000 0.765 60 K HN 0.043 nan 8.250 nan 0.000 0.474 61 N N 1.191 119.874 118.700 -0.027 0.000 2.415 61 N HA 0.104 4.844 4.740 0.000 0.000 0.246 61 N C 0.355 175.850 175.510 -0.024 0.000 1.078 61 N CA 0.144 53.176 53.050 -0.031 0.000 0.942 61 N CB 1.514 39.975 38.487 -0.044 0.000 1.140 61 N HN 0.322 nan 8.380 nan 0.000 0.501 62 A N 4.949 127.756 122.820 -0.022 0.000 1.930 62 A HA -0.151 4.169 4.320 0.000 0.000 0.217 62 A C 2.170 179.743 177.584 -0.017 0.000 1.175 62 A CA 0.938 52.964 52.037 -0.019 0.000 0.627 62 A CB -0.331 18.657 19.000 -0.019 0.000 0.815 62 A HN 0.800 nan 8.150 nan 0.000 0.443 63 M N -0.151 119.438 119.600 -0.018 0.000 2.108 63 M HA -0.169 4.311 4.480 0.000 0.000 0.261 63 M C 2.195 178.483 176.300 -0.020 0.000 1.066 63 M CA 2.143 57.433 55.300 -0.017 0.000 1.107 63 M CB -0.121 32.469 32.600 -0.017 0.000 1.356 63 M HN 0.408 nan 8.290 nan 0.000 0.406 64 S N 0.787 116.472 115.700 -0.025 0.000 2.356 64 S HA -0.107 4.363 4.470 0.000 0.000 0.223 64 S C 1.799 176.383 174.600 -0.028 0.000 1.032 64 S CA 1.317 59.499 58.200 -0.030 0.000 1.005 64 S CB -0.431 62.747 63.200 -0.037 0.000 0.867 64 S HN 0.438 nan 8.310 nan 0.000 0.449 65 I N 2.252 122.811 120.570 -0.020 0.000 2.194 65 I HA -0.217 3.953 4.170 0.000 0.000 0.246 65 I C 2.731 178.839 176.117 -0.016 0.000 1.093 65 I CA 1.432 62.725 61.300 -0.011 0.000 1.355 65 I CB -1.721 36.279 38.000 -0.001 0.000 1.046 65 I HN 0.249 nan 8.210 nan 0.000 0.413 66 A N 0.698 123.508 122.820 -0.016 0.000 1.940 66 A HA -0.269 4.051 4.320 0.000 0.000 0.219 66 A C 2.147 179.718 177.584 -0.022 0.000 1.176 66 A CA 2.217 54.245 52.037 -0.015 0.000 0.631 66 A CB -0.893 18.101 19.000 -0.011 0.000 0.814 66 A HN 0.483 nan 8.150 nan 0.000 0.446 67 N N -0.013 118.670 118.700 -0.028 0.000 2.142 67 N HA -0.120 4.620 4.740 0.000 0.000 0.186 67 N C 1.478 176.946 175.510 -0.070 0.000 1.023 67 N CA 1.720 54.746 53.050 -0.040 0.000 0.852 67 N CB -0.348 38.119 38.487 -0.033 0.000 0.998 67 N HN 0.157 nan 8.380 nan 0.000 0.424 68 V N 0.531 120.405 119.914 -0.066 0.000 2.332 68 V HA -0.192 3.928 4.120 0.000 0.000 0.248 68 V C 2.286 178.334 176.094 -0.076 0.000 1.055 68 V CA 2.002 64.251 62.300 -0.085 0.000 1.038 68 V CB -0.712 31.072 31.823 -0.064 0.000 0.651 68 V HN 0.372 nan 8.190 nan 0.000 0.450 69 E N 0.367 120.540 120.200 -0.046 0.000 2.110 69 E HA -0.220 4.130 4.350 0.000 0.000 0.193 69 E C 2.336 178.915 176.600 -0.036 0.000 0.988 69 E CA 1.434 57.815 56.400 -0.032 0.000 0.804 69 E CB -0.285 29.408 29.700 -0.012 0.000 0.745 69 E HN 0.485 nan 8.360 nan 0.000 0.458 70 R N 0.059 120.534 120.500 -0.041 0.000 2.070 70 R HA -0.102 4.238 4.340 0.000 0.000 0.233 70 R C 2.332 178.593 176.300 -0.065 0.000 1.137 70 R CA 1.770 57.849 56.100 -0.035 0.000 0.945 70 R CB -0.403 29.881 30.300 -0.027 0.000 0.845 70 R HN 0.259 nan 8.270 nan 0.000 0.430 71 I N 1.429 121.910 120.570 -0.149 0.000 2.226 71 I HA -0.298 3.872 4.170 0.000 0.000 0.245 71 I C 2.688 178.730 176.117 -0.125 0.000 1.100 71 I CA 1.458 62.587 61.300 -0.285 0.000 1.374 71 I CB -0.445 37.240 38.000 -0.524 0.000 1.057 71 I HN 0.293 nan 8.210 nan 0.000 0.413 72 K N 1.203 121.550 120.400 -0.088 0.000 2.059 72 K HA -0.246 4.074 4.320 0.000 0.000 0.212 72 K C 2.162 178.759 176.600 -0.004 0.000 1.050 72 K CA 2.394 58.657 56.287 -0.040 0.000 0.927 72 K CB -0.142 32.324 32.500 -0.056 0.000 0.714 72 K HN 0.228 nan 8.250 nan 0.000 0.447 73 S N 1.186 116.883 115.700 -0.005 0.000 2.355 73 S HA -0.085 4.385 4.470 0.000 0.000 0.222 73 S C 2.033 176.657 174.600 0.039 0.000 1.031 73 S CA 1.439 59.648 58.200 0.015 0.000 0.993 73 S CB -0.302 62.906 63.200 0.014 0.000 0.859 73 S HN 0.309 nan 8.310 nan 0.000 0.453 74 I N 1.707 122.308 120.570 0.053 0.000 2.151 74 I HA -0.180 3.990 4.170 0.000 0.000 0.243 74 I C 2.083 178.277 176.117 0.129 0.000 1.080 74 I CA 1.210 62.573 61.300 0.105 0.000 1.339 74 I CB -0.344 37.758 38.000 0.170 0.000 1.039 74 I HN 0.206 nan 8.210 nan 0.000 0.409 75 E N 0.579 120.862 120.200 0.138 0.000 2.502 75 E HA -0.090 4.260 4.350 0.000 0.000 0.194 75 E C 0.137 176.791 176.600 0.091 0.000 1.062 75 E CA 0.068 56.565 56.400 0.161 0.000 0.867 75 E CB -0.479 29.368 29.700 0.244 0.000 0.888 75 E HN 0.373 nan 8.360 nan 0.000 0.510 76 N N 0.231 118.969 118.700 0.063 0.000 2.735 76 N HA -0.187 4.553 4.740 0.000 0.000 0.248 76 N C -1.101 174.425 175.510 0.026 0.000 1.083 76 N CA 0.277 53.350 53.050 0.038 0.000 0.703 76 N CB -1.400 37.108 38.487 0.035 0.000 1.005 76 N HN 0.134 nan 8.380 nan 0.000 0.550 77 L N -0.378 120.858 121.223 0.020 0.000 2.305 77 L HA 0.269 4.609 4.340 0.000 0.000 0.281 77 L C 1.066 177.919 176.870 -0.029 0.000 1.085 77 L CA -0.479 54.360 54.840 -0.002 0.000 0.813 77 L CB 0.996 43.051 42.059 -0.007 0.000 1.157 77 L HN 0.048 nan 8.230 nan 0.000 0.436 78 D N 0.512 120.895 120.400 -0.029 0.000 2.392 78 D HA -0.022 4.618 4.640 0.000 0.000 0.206 78 D C 0.797 177.051 176.300 -0.077 0.000 1.046 78 D CA 0.504 54.490 54.000 -0.023 0.000 0.865 78 D CB 0.338 41.148 40.800 0.017 0.000 0.969 78 D HN 0.539 nan 8.370 nan 0.000 0.509 79 N N 1.022 119.654 118.700 -0.114 0.000 2.458 79 N HA 0.091 4.831 4.740 0.000 0.000 0.274 79 N C -0.566 174.773 175.510 -0.286 0.000 1.242 79 N CA -0.300 52.674 53.050 -0.127 0.000 0.904 79 N CB 0.479 38.970 38.487 0.007 0.000 1.206 79 N HN -0.012 nan 8.380 nan 0.000 0.510 80 L N 0.721 121.622 121.223 -0.536 0.000 2.446 80 L HA 0.487 4.827 4.340 0.000 0.000 0.268 80 L C -1.859 174.697 176.870 -0.522 0.000 0.975 80 L CA -0.854 53.747 54.840 -0.398 0.000 0.848 80 L CB 1.090 43.039 42.059 -0.183 0.000 1.225 80 L HN 0.189 nan 8.230 nan 0.000 0.410 81 H N 1.890 120.996 119.070 0.060 0.000 2.589 81 H HA 0.717 5.273 4.556 -0.000 0.000 0.335 81 H C -0.144 175.264 175.328 0.134 0.000 1.019 81 H CA -0.437 55.667 56.048 0.093 0.000 1.213 81 H CB 1.541 31.375 29.762 0.121 0.000 1.472 81 H HN 0.663 nan 8.280 nan 0.000 0.508 82 T N 1.143 115.818 114.554 0.201 0.000 2.902 82 T HA 0.626 4.976 4.350 0.000 0.000 0.283 82 T C -0.067 174.738 174.700 0.175 0.000 1.009 82 T CA -1.128 61.083 62.100 0.184 0.000 1.051 82 T CB 2.066 70.983 68.868 0.082 0.000 0.999 82 T HN 0.614 nan 8.240 nan 0.000 0.474 83 R N 1.362 121.962 120.500 0.166 0.000 2.626 83 R HA 0.536 4.876 4.340 0.000 0.000 0.274 83 R C -1.826 174.418 176.300 -0.094 0.000 1.031 83 R CA -0.765 55.294 56.100 -0.068 0.000 0.898 83 R CB 2.232 32.298 30.300 -0.391 0.000 1.222 83 R HN 0.612 nan 8.270 nan 0.000 0.455 84 V N 5.131 124.980 119.914 -0.107 0.000 2.408 84 V HA 0.301 4.421 4.120 0.000 0.000 0.267 84 V C 0.245 176.252 176.094 -0.146 0.000 1.047 84 V CA -0.317 61.931 62.300 -0.087 0.000 0.937 84 V CB 0.833 32.622 31.823 -0.057 0.000 0.999 84 V HN 0.525 nan 8.190 nan 0.000 0.472 85 V N 1.421 121.260 119.914 -0.126 0.000 3.040 85 V HA 0.748 4.868 4.120 0.000 0.000 0.312 85 V C -0.962 175.101 176.094 -0.052 0.000 1.115 85 V CA -0.903 61.311 62.300 -0.144 0.000 0.998 85 V CB 2.424 34.105 31.823 -0.237 0.000 1.042 85 V HN 0.665 nan 8.190 nan 0.000 0.433 86 D N 1.837 122.213 120.400 -0.040 0.000 2.427 86 D HA 0.435 5.075 4.640 0.000 0.000 0.226 86 D C 0.901 177.213 176.300 0.021 0.000 1.076 86 D CA -0.334 53.663 54.000 -0.005 0.000 0.849 86 D CB 1.358 42.154 40.800 -0.007 0.000 1.052 86 D HN 0.608 nan 8.370 nan 0.000 0.515 87 L N 3.195 124.444 121.223 0.044 0.000 2.187 87 L HA -0.136 4.204 4.340 0.000 0.000 0.213 87 L C 1.584 178.482 176.870 0.047 0.000 1.100 87 L CA 0.879 55.760 54.840 0.068 0.000 0.765 87 L CB -0.365 41.733 42.059 0.066 0.000 0.904 87 L HN 0.434 nan 8.230 nan 0.000 0.437 88 N N 0.007 118.724 118.700 0.028 0.000 2.453 88 N HA -0.110 4.630 4.740 0.000 0.000 0.183 88 N C 0.028 175.548 175.510 0.017 0.000 1.041 88 N CA 0.629 53.688 53.050 0.016 0.000 0.900 88 N CB 0.037 38.534 38.487 0.016 0.000 0.961 88 N HN 0.388 nan 8.380 nan 0.000 0.443 89 N N 0.063 118.776 118.700 0.022 0.000 2.687 89 N HA 0.300 5.040 4.740 0.000 0.000 0.275 89 N C -1.981 173.542 175.510 0.023 0.000 1.789 89 N CA -0.198 52.862 53.050 0.016 0.000 0.806 89 N CB 1.155 39.645 38.487 0.005 0.000 1.256 89 N HN -0.037 nan 8.380 nan 0.000 0.500 90 L N 0.960 122.214 121.223 0.051 0.000 2.526 90 L HA 0.607 4.947 4.340 0.000 0.000 0.263 90 L C -0.971 175.984 176.870 0.141 0.000 0.943 90 L CA -0.288 54.608 54.840 0.092 0.000 0.859 90 L CB 1.984 44.119 42.059 0.127 0.000 1.313 90 L HN 0.221 nan 8.230 nan 0.000 0.406 91 T N 0.939 115.575 114.554 0.137 0.000 2.893 91 T HA 0.872 5.222 4.350 0.000 0.000 0.291 91 T C -0.699 174.149 174.700 0.247 0.000 1.028 91 T CA -0.511 61.655 62.100 0.109 0.000 0.995 91 T CB 1.499 70.364 68.868 -0.004 0.000 1.051 91 T HN 0.527 nan 8.240 nan 0.000 0.470 92 F N -0.100 119.941 119.950 0.151 0.000 2.613 92 F HA 0.837 5.364 4.527 -0.000 0.000 0.314 92 F C -0.437 175.475 175.800 0.187 0.000 1.075 92 F CA -1.358 56.774 58.000 0.221 0.000 0.945 92 F CB 1.317 40.573 39.000 0.427 0.000 1.310 92 F HN 0.428 nan 8.300 nan 0.000 0.467 93 D N -0.410 120.189 120.400 0.331 0.000 2.525 93 D HA 0.087 4.727 4.640 0.000 0.000 0.231 93 D C 0.092 176.506 176.300 0.190 0.000 1.216 93 D CA -0.010 54.093 54.000 0.171 0.000 0.813 93 D CB 0.504 41.364 40.800 0.100 0.000 1.108 93 D HN 0.529 nan 8.370 nan 0.000 0.524 94 R N 1.266 121.938 120.500 0.287 0.000 2.490 94 R HA 0.170 4.510 4.340 0.000 0.000 0.278 94 R C -0.185 176.120 176.300 0.007 0.000 1.069 94 R CA -0.269 55.874 56.100 0.073 0.000 1.080 94 R CB 0.718 30.988 30.300 -0.049 0.000 1.030 94 R HN -0.184 nan 8.270 nan 0.000 0.491 95 Q N 2.767 122.493 119.800 -0.123 0.000 2.243 95 Q HA 0.199 4.539 4.340 0.000 0.000 0.252 95 Q C -1.254 174.616 176.000 -0.216 0.000 0.909 95 Q CA 0.057 55.836 55.803 -0.041 0.000 0.922 95 Q CB 1.401 30.139 28.738 -0.000 0.000 1.215 95 Q HN 0.499 nan 8.270 nan 0.000 0.427 96 Y N 0.175 120.559 120.300 0.141 0.000 2.485 96 Y HA 0.191 4.741 4.550 -0.000 0.000 0.345 96 Y C 1.057 177.062 175.900 0.176 0.000 0.998 96 Y CA -0.752 57.431 58.100 0.139 0.000 1.059 96 Y CB 1.591 40.121 38.460 0.117 0.000 1.234 96 Y HN 0.541 nan 8.280 nan 0.000 0.461 97 D N 1.081 121.694 120.400 0.354 0.000 2.277 97 D HA -0.056 4.584 4.640 0.000 0.000 0.208 97 D C -0.616 175.979 176.300 0.492 0.000 0.962 97 D CA 1.500 55.700 54.000 0.334 0.000 0.865 97 D CB 0.491 41.452 40.800 0.268 0.000 0.939 97 D HN 0.164 nan 8.370 nan 0.000 0.510 98 F N 1.030 121.153 119.950 0.288 0.000 2.605 98 F HA 0.395 4.922 4.527 0.000 0.000 0.320 98 F C -1.752 174.106 175.800 0.096 0.000 1.159 98 F CA -1.309 56.825 58.000 0.224 0.000 0.999 98 F CB 0.897 40.013 39.000 0.194 0.000 1.258 98 F HN -0.324 nan 8.300 nan 0.000 0.464 99 I N 7.339 127.906 120.570 -0.005 0.000 2.436 99 I HA 0.522 4.692 4.170 0.000 0.000 0.289 99 I C -1.062 174.743 176.117 -0.521 0.000 1.010 99 I CA -1.003 60.090 61.300 -0.345 0.000 1.098 99 I CB 1.975 39.884 38.000 -0.152 0.000 1.266 99 I HN 0.588 nan 8.210 nan 0.000 0.434 100 L N 2.891 123.701 121.223 -0.688 0.000 2.354 100 L HA 0.863 5.203 4.340 0.000 0.000 0.269 100 L C -0.472 176.177 176.870 -0.369 0.000 1.005 100 L CA -0.406 54.097 54.840 -0.562 0.000 0.819 100 L CB 2.169 43.788 42.059 -0.733 0.000 1.311 100 L HN 0.500 nan 8.230 nan 0.000 0.423 101 S N 0.961 116.508 115.700 -0.256 0.000 2.721 101 S HA 0.547 5.017 4.470 0.000 0.000 0.264 101 S C -0.586 173.915 174.600 -0.165 0.000 1.161 101 S CA -0.263 57.829 58.200 -0.180 0.000 1.113 101 S CB 0.793 63.929 63.200 -0.108 0.000 1.079 101 S HN 0.940 nan 8.310 nan 0.000 0.479 102 T N 0.799 115.239 114.554 -0.190 0.000 2.771 102 T HA 0.508 4.858 4.350 0.000 0.000 0.281 102 T C 0.780 175.421 174.700 -0.098 0.000 0.982 102 T CA -0.184 61.770 62.100 -0.244 0.000 0.978 102 T CB 0.756 69.353 68.868 -0.452 0.000 0.930 102 T HN 1.820 nan 8.240 nan 0.000 0.447 103 V N 0.888 120.774 119.914 -0.046 0.000 5.359 103 V HA -0.216 3.904 4.120 0.000 0.000 0.278 103 V C 0.407 176.612 176.094 0.186 0.000 0.622 103 V CA 1.256 63.604 62.300 0.079 0.000 0.649 103 V CB -2.967 28.931 31.823 0.126 0.000 0.408 103 V HN 0.787 nan 8.190 nan 0.000 0.918 104 V N -0.006 119.986 119.914 0.130 0.000 3.090 104 V HA 0.169 4.289 4.120 0.000 0.000 0.237 104 V C 2.134 178.324 176.094 0.161 0.000 1.209 104 V CA 1.033 63.462 62.300 0.215 0.000 1.209 104 V CB 0.370 32.244 31.823 0.085 0.000 0.971 104 V HN 0.565 nan 8.190 nan 0.000 0.477 105 L N 1.390 122.644 121.223 0.052 0.000 2.081 105 L HA -0.215 4.125 4.340 0.000 0.000 0.212 105 L C 2.767 179.654 176.870 0.029 0.000 1.080 105 L CA 1.916 56.757 54.840 0.003 0.000 0.754 105 L CB -0.706 41.351 42.059 -0.004 0.000 0.893 105 L HN 0.470 nan 8.230 nan 0.000 0.433 106 M N -1.563 117.949 119.600 -0.147 0.000 2.446 106 M HA -0.166 4.314 4.480 0.000 0.000 0.263 106 M C 1.616 177.679 176.300 -0.395 0.000 1.066 106 M CA 1.873 56.927 55.300 -0.410 0.000 1.087 106 M CB -1.250 30.692 32.600 -1.095 0.000 1.406 106 M HN 0.076 nan 8.290 nan 0.000 0.459 107 F N 1.423 121.368 119.950 -0.008 0.000 2.789 107 F HA 0.377 4.904 4.527 0.000 0.000 0.300 107 F C 1.052 176.891 175.800 0.065 0.000 1.132 107 F CA -0.105 57.937 58.000 0.071 0.000 1.404 107 F CB -0.303 38.731 39.000 0.057 0.000 1.114 107 F HN 0.032 nan 8.300 nan 0.000 0.584 108 L N -0.245 121.073 121.223 0.159 0.000 2.431 108 L HA 0.285 4.625 4.340 0.000 0.000 0.260 108 L C 0.415 177.325 176.870 0.068 0.000 1.098 108 L CA -0.995 53.892 54.840 0.079 0.000 0.800 108 L CB 0.550 42.599 42.059 -0.017 0.000 1.210 108 L HN -0.087 nan 8.230 nan 0.000 0.465 109 E N 0.244 120.465 120.200 0.035 0.000 2.376 109 E HA 0.059 4.410 4.350 0.000 0.000 0.266 109 E C 0.625 177.220 176.600 -0.009 0.000 1.009 109 E CA 0.098 56.520 56.400 0.037 0.000 0.902 109 E CB 1.204 30.919 29.700 0.024 0.000 0.972 109 E HN 0.686 nan 8.360 nan 0.000 0.439 110 A N 4.776 127.639 122.820 0.072 0.000 1.978 110 A HA -0.265 4.055 4.320 0.000 0.000 0.220 110 A C 1.871 179.436 177.584 -0.033 0.000 1.170 110 A CA 1.873 53.965 52.037 0.092 0.000 0.636 110 A CB -0.468 18.686 19.000 0.256 0.000 0.810 110 A HN 0.713 nan 8.150 nan 0.000 0.448 111 K N -1.149 119.248 120.400 -0.006 0.000 2.504 111 K HA -0.019 4.301 4.320 0.000 0.000 0.195 111 K C 1.300 177.869 176.600 -0.051 0.000 1.036 111 K CA 1.521 57.800 56.287 -0.014 0.000 0.984 111 K CB -0.459 32.045 32.500 0.007 0.000 0.788 111 K HN 0.255 nan 8.250 nan 0.000 0.488 112 T N 1.708 116.205 114.554 -0.095 0.000 2.896 112 T HA 0.033 4.383 4.350 0.000 0.000 0.263 112 T C 1.793 176.390 174.700 -0.171 0.000 1.050 112 T CA 0.566 62.602 62.100 -0.108 0.000 1.140 112 T CB -0.002 68.806 68.868 -0.099 0.000 0.877 112 T HN 0.105 nan 8.240 nan 0.000 0.457 113 I N 1.784 122.163 120.570 -0.319 0.000 2.151 113 I HA -0.097 4.073 4.170 0.000 0.000 0.243 113 I C -0.641 175.319 176.117 -0.261 0.000 1.080 113 I CA 1.517 62.547 61.300 -0.450 0.000 1.339 113 I CB -2.517 34.901 38.000 -0.971 0.000 1.039 113 I HN 0.174 nan 8.210 nan 0.000 0.409 114 P HA -0.113 nan 4.420 nan 0.000 0.215 114 P C 1.767 179.057 177.300 -0.017 0.000 1.157 114 P CA 1.862 65.002 63.100 0.066 0.000 0.868 114 P CB -0.273 31.503 31.700 0.126 0.000 0.788 115 G N -0.460 108.318 108.800 -0.037 0.000 2.422 115 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 115 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 115 G C 1.455 176.314 174.900 -0.069 0.000 1.140 115 G CA 0.377 45.451 45.100 -0.044 0.000 0.775 115 G HN 0.200 nan 8.290 nan 0.000 0.545 116 L N 0.820 121.994 121.223 -0.081 0.000 2.056 116 L HA 0.127 4.467 4.340 0.000 0.000 0.207 116 L C 2.650 179.481 176.870 -0.064 0.000 1.078 116 L CA 1.287 56.100 54.840 -0.045 0.000 0.749 116 L CB -0.392 41.642 42.059 -0.042 0.000 0.901 116 L HN 0.239 nan 8.230 nan 0.000 0.433 117 I N -0.410 120.057 120.570 -0.172 0.000 2.226 117 I HA -0.286 3.884 4.170 0.000 0.000 0.245 117 I C 2.576 178.592 176.117 -0.167 0.000 1.100 117 I CA 1.166 62.334 61.300 -0.220 0.000 1.374 117 I CB -0.745 36.934 38.000 -0.536 0.000 1.057 117 I HN 0.356 nan 8.210 nan 0.000 0.413 118 A N 0.747 123.490 122.820 -0.128 0.000 1.933 118 A HA -0.288 4.032 4.320 0.000 0.000 0.218 118 A C 2.093 179.633 177.584 -0.072 0.000 1.175 118 A CA 2.338 54.328 52.037 -0.079 0.000 0.628 118 A CB -1.129 17.849 19.000 -0.038 0.000 0.814 118 A HN 0.558 nan 8.150 nan 0.000 0.444 119 N N -1.190 117.440 118.700 -0.116 0.000 2.142 119 N HA -0.140 4.600 4.740 0.000 0.000 0.186 119 N C 1.930 177.335 175.510 -0.175 0.000 1.023 119 N CA 1.426 54.324 53.050 -0.254 0.000 0.852 119 N CB -0.191 38.040 38.487 -0.426 0.000 0.998 119 N HN 0.506 nan 8.380 nan 0.000 0.424 120 M N 0.563 120.188 119.600 0.042 0.000 2.065 120 M HA -0.241 4.239 4.480 0.000 0.000 0.259 120 M C 2.239 178.679 176.300 0.234 0.000 1.069 120 M CA 1.759 57.201 55.300 0.236 0.000 1.110 120 M CB -0.326 32.385 32.600 0.184 0.000 1.328 120 M HN 0.233 nan 8.290 nan 0.000 0.405 121 Q N -0.367 119.521 119.800 0.148 0.000 2.061 121 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 121 Q C 2.106 178.303 176.000 0.327 0.000 0.984 121 Q CA 1.799 57.798 55.803 0.325 0.000 0.846 121 Q CB -0.417 28.398 28.738 0.127 0.000 0.902 121 Q HN 0.466 nan 8.270 nan 0.000 0.421 122 R N 0.125 120.718 120.500 0.155 0.000 2.152 122 R HA -0.114 4.226 4.340 0.000 0.000 0.232 122 R C 1.052 177.427 176.300 0.126 0.000 1.117 122 R CA 1.377 57.539 56.100 0.103 0.000 0.981 122 R CB -0.127 30.183 30.300 0.017 0.000 0.870 122 R HN 0.257 nan 8.270 nan 0.000 0.451 123 C N 1.064 120.471 119.300 0.178 0.000 2.614 123 C HA 0.288 4.748 4.460 0.000 0.000 0.299 123 C C 0.037 175.243 174.990 0.360 0.000 1.293 123 C CA -0.415 58.769 59.018 0.277 0.000 1.713 123 C CB -0.566 27.426 27.740 0.420 0.000 1.890 123 C HN 0.312 nan 8.230 nan 0.000 0.602 124 T N 1.816 116.563 114.554 0.321 0.000 2.771 124 T HA 0.215 4.565 4.350 0.000 0.000 0.281 124 T C 0.025 174.826 174.700 0.168 0.000 0.982 124 T CA -0.241 62.053 62.100 0.324 0.000 0.978 124 T CB 0.920 70.075 68.868 0.478 0.000 0.930 124 T HN 0.361 nan 8.240 nan 0.000 0.447 125 K N 3.607 124.090 120.400 0.139 0.000 2.414 125 K HA 0.156 4.476 4.320 0.000 0.000 0.272 125 K C -2.298 174.286 176.600 -0.026 0.000 0.993 125 K CA -1.450 54.869 56.287 0.053 0.000 0.964 125 K CB 0.039 32.575 32.500 0.060 0.000 0.925 125 K HN 0.313 nan 8.250 nan 0.000 0.487 126 P HA -0.161 nan 4.420 nan 0.000 0.259 126 P C 0.671 177.896 177.300 -0.125 0.000 1.163 126 P CA 1.136 64.161 63.100 -0.124 0.000 0.760 126 P CB 0.211 31.860 31.700 -0.084 0.000 0.762 127 G N 2.088 110.763 108.800 -0.208 0.000 2.205 127 G HA2 -0.190 3.770 3.960 0.000 0.000 0.261 127 G HA3 -0.190 3.770 3.960 0.000 0.000 0.261 127 G C 0.595 175.366 174.900 -0.215 0.000 0.980 127 G CA 0.002 44.982 45.100 -0.201 0.000 0.632 127 G HN 0.892 nan 8.290 nan 0.000 0.533 128 G N -1.063 107.663 108.800 -0.123 0.000 2.588 128 G HA2 0.585 4.545 3.960 0.000 0.000 0.281 128 G HA3 0.585 4.545 3.960 0.000 0.000 0.281 128 G C -0.617 174.276 174.900 -0.012 0.000 1.236 128 G CA -0.612 44.528 45.100 0.067 0.000 0.969 128 G HN 0.331 nan 8.290 nan 0.000 0.504 129 Y N -1.105 119.372 120.300 0.295 0.000 2.524 129 Y HA 0.392 4.942 4.550 -0.000 0.000 0.344 129 Y C 0.467 176.701 175.900 0.556 0.000 1.012 129 Y CA -0.756 57.582 58.100 0.396 0.000 1.068 129 Y CB 2.114 40.697 38.460 0.206 0.000 1.249 129 Y HN 0.449 nan 8.280 nan 0.000 0.468 130 N N 1.904 120.981 118.700 0.629 0.000 2.314 130 N HA 0.508 5.249 4.740 0.000 0.000 0.294 130 N C -1.985 173.636 175.510 0.185 0.000 1.029 130 N CA -0.755 52.486 53.050 0.319 0.000 0.845 130 N CB 2.106 40.641 38.487 0.080 0.000 1.321 130 N HN 0.340 nan 8.380 nan 0.000 0.481 131 L N 4.312 125.604 121.223 0.116 0.000 2.305 131 L HA 0.623 4.963 4.340 0.000 0.000 0.284 131 L C -1.401 175.397 176.870 -0.120 0.000 1.013 131 L CA -0.337 54.523 54.840 0.034 0.000 0.819 131 L CB 0.763 42.908 42.059 0.143 0.000 1.227 131 L HN 0.488 nan 8.230 nan 0.000 0.417 132 I N 5.542 126.023 120.570 -0.149 0.000 2.498 132 I HA 0.545 4.715 4.170 0.000 0.000 0.290 132 I C -1.119 174.923 176.117 -0.125 0.000 1.032 132 I CA -0.853 60.370 61.300 -0.129 0.000 1.073 132 I CB 2.257 40.192 38.000 -0.108 0.000 1.251 132 I HN 0.255 nan 8.210 nan 0.000 0.426 133 V N 5.143 124.993 119.914 -0.107 0.000 2.525 133 V HA 0.867 4.987 4.120 0.000 0.000 0.299 133 V C -0.351 175.783 176.094 0.068 0.000 1.034 133 V CA -0.333 61.918 62.300 -0.081 0.000 0.863 133 V CB 1.546 33.217 31.823 -0.254 0.000 0.999 133 V HN 0.868 nan 8.190 nan 0.000 0.423 134 A N 3.566 126.532 122.820 0.243 0.000 2.609 134 A HA 0.976 5.296 4.320 0.000 0.000 0.291 134 A C -0.237 177.545 177.584 0.330 0.000 1.096 134 A CA -0.194 52.026 52.037 0.304 0.000 0.684 134 A CB 1.554 20.760 19.000 0.344 0.000 1.282 134 A HN 1.559 nan 8.150 nan 0.000 0.412 135 A N 0.935 123.769 122.820 0.023 0.000 2.483 135 A HA 0.594 4.914 4.320 0.000 0.000 0.238 135 A C 0.241 177.720 177.584 -0.175 0.000 1.070 135 A CA 0.432 52.290 52.037 -0.300 0.000 0.770 135 A CB -0.250 18.455 19.000 -0.493 0.000 1.008 135 A HN 0.820 nan 8.150 nan 0.000 0.497 136 M N 0.726 120.206 119.600 -0.201 0.000 2.724 136 M HA 0.400 4.880 4.480 0.000 0.000 0.310 136 M C -1.061 175.183 176.300 -0.094 0.000 1.217 136 M CA -0.600 54.643 55.300 -0.094 0.000 0.894 136 M CB 2.017 34.595 32.600 -0.037 0.000 1.719 136 M HN 0.728 nan 8.290 nan 0.000 0.479 137 D N 1.525 121.884 120.400 -0.068 0.000 2.469 137 D HA 0.441 5.081 4.640 0.000 0.000 0.251 137 D C -1.265 175.031 176.300 -0.007 0.000 1.173 137 D CA -0.075 53.901 54.000 -0.041 0.000 0.882 137 D CB 1.164 41.923 40.800 -0.068 0.000 1.129 137 D HN 0.673 nan 8.370 nan 0.000 0.549 138 T N -0.352 114.217 114.554 0.025 0.000 2.907 138 T HA 0.691 5.041 4.350 0.000 0.000 0.290 138 T C 1.269 175.984 174.700 0.025 0.000 1.066 138 T CA -0.244 61.880 62.100 0.039 0.000 1.012 138 T CB 1.456 70.370 68.868 0.076 0.000 1.184 138 T HN 0.123 nan 8.240 nan 0.000 0.522 139 A N 1.214 124.042 122.820 0.014 0.000 1.877 139 A HA -0.084 4.236 4.320 0.000 0.000 0.216 139 A C 1.950 179.505 177.584 -0.049 0.000 1.186 139 A CA 2.184 54.212 52.037 -0.014 0.000 0.620 139 A CB -1.214 17.780 19.000 -0.009 0.000 0.822 139 A HN 0.994 nan 8.150 nan 0.000 0.443 140 D N -2.017 118.363 120.400 -0.034 0.000 2.183 140 D HA -0.098 4.542 4.640 0.000 0.000 0.203 140 D C -0.118 175.911 176.300 -0.450 0.000 0.969 140 D CA 0.838 54.739 54.000 -0.165 0.000 0.842 140 D CB -0.380 40.377 40.800 -0.072 0.000 0.957 140 D HN 0.486 nan 8.370 nan 0.000 0.484 141 Y N 0.429 120.709 120.300 -0.033 0.000 2.787 141 Y HA 0.423 4.973 4.550 -0.000 0.000 0.352 141 Y C -2.421 173.446 175.900 -0.055 0.000 1.027 141 Y CA -2.668 55.404 58.100 -0.046 0.000 1.219 141 Y CB 1.642 40.068 38.460 -0.058 0.000 1.110 141 Y HN -0.166 nan 8.280 nan 0.000 0.614 142 P HA -0.030 nan 4.420 nan 0.000 0.269 142 P C 0.002 177.297 177.300 -0.008 0.000 1.209 142 P CA -0.235 62.858 63.100 -0.011 0.000 0.776 142 P CB 0.712 32.388 31.700 -0.040 0.000 0.876 143 C N 3.442 122.727 119.300 -0.024 0.000 2.651 143 C HA 0.157 4.617 4.460 0.000 0.000 0.410 143 C C 1.662 176.607 174.990 -0.076 0.000 1.372 143 C CA 0.884 59.876 59.018 -0.044 0.000 1.707 143 C CB -1.606 26.112 27.740 -0.036 0.000 2.501 143 C HN 0.743 nan 8.230 nan 0.000 0.598 144 T N 2.069 116.563 114.554 -0.100 0.000 3.084 144 T HA 0.108 4.458 4.350 0.000 0.000 0.270 144 T C 0.830 175.429 174.700 -0.169 0.000 1.008 144 T CA 0.115 62.151 62.100 -0.106 0.000 0.900 144 T CB 0.099 68.926 68.868 -0.067 0.000 1.084 144 T HN 0.495 nan 8.240 nan 0.000 0.538 145 V N 0.805 120.538 119.914 -0.302 0.000 3.431 145 V HA 0.440 4.560 4.120 0.000 0.000 0.253 145 V C 1.963 177.803 176.094 -0.424 0.000 1.184 145 V CA 0.759 62.779 62.300 -0.467 0.000 1.104 145 V CB -0.224 31.022 31.823 -0.962 0.000 0.799 145 V HN 0.750 nan 8.190 nan 0.000 0.462 146 G N 0.771 109.373 108.800 -0.329 0.000 2.182 146 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 146 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 146 G C -0.109 174.704 174.900 -0.146 0.000 1.042 146 G CA -0.176 44.813 45.100 -0.185 0.000 0.775 146 G HN 0.297 nan 8.290 nan 0.000 0.501 147 F N 0.230 120.129 119.950 -0.085 0.000 2.602 147 F HA 0.239 4.766 4.527 -0.000 0.000 0.367 147 F C 0.329 176.086 175.800 -0.071 0.000 1.126 147 F CA -0.934 56.993 58.000 -0.122 0.000 1.321 147 F CB 0.292 39.145 39.000 -0.245 0.000 1.094 147 F HN -0.005 nan 8.300 nan 0.000 0.594 148 P HA -0.125 nan 4.420 nan 0.000 0.223 148 P C -0.150 177.248 177.300 0.163 0.000 1.151 148 P CA 1.294 64.481 63.100 0.144 0.000 0.787 148 P CB 0.191 31.981 31.700 0.151 0.000 0.788 149 F N 0.409 120.343 119.950 -0.025 0.000 2.576 149 F HA 0.650 5.177 4.527 0.000 0.000 0.313 149 F C -1.562 174.149 175.800 -0.148 0.000 1.078 149 F CA -1.199 56.736 58.000 -0.108 0.000 0.921 149 F CB 2.054 40.944 39.000 -0.184 0.000 1.232 149 F HN -0.066 nan 8.300 nan 0.000 0.459 150 A N 4.140 126.120 122.820 -1.399 0.000 2.566 150 A HA 0.622 4.942 4.320 0.000 0.000 0.297 150 A C -1.942 174.917 177.584 -1.209 0.000 1.059 150 A CA -0.552 50.846 52.037 -1.066 0.000 0.691 150 A CB 0.434 19.206 19.000 -0.380 0.000 1.282 150 A HN 0.587 nan 8.150 nan 0.000 0.401 151 F N 1.835 121.383 119.950 -0.669 0.000 2.459 151 F HA 0.339 4.866 4.527 0.000 0.000 0.346 151 F C 1.216 176.924 175.800 -0.154 0.000 1.128 151 F CA 0.795 58.639 58.000 -0.260 0.000 1.268 151 F CB 0.948 39.961 39.000 0.023 0.000 1.161 151 F HN 0.513 nan 8.300 nan 0.000 0.583 152 K N 0.955 121.468 120.400 0.188 0.000 2.098 152 K HA 0.124 4.444 4.320 0.000 0.000 0.244 152 K C -0.006 176.674 176.600 0.133 0.000 1.014 152 K CA -0.933 55.419 56.287 0.108 0.000 0.917 152 K CB 0.510 33.063 32.500 0.089 0.000 1.072 152 K HN 0.472 nan 8.250 nan 0.000 0.477 153 E N 0.898 121.151 120.200 0.088 0.000 2.417 153 E HA -0.073 4.277 4.350 0.000 0.000 0.261 153 E C 0.498 177.154 176.600 0.094 0.000 1.000 153 E CA 1.126 57.579 56.400 0.088 0.000 0.919 153 E CB 0.305 30.046 29.700 0.067 0.000 0.955 153 E HN 0.779 nan 8.360 nan 0.000 0.455 154 G N 4.799 113.671 108.800 0.121 0.000 2.184 154 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 154 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 154 G C 0.908 175.849 174.900 0.069 0.000 0.975 154 G CA 0.659 45.814 45.100 0.091 0.000 0.642 154 G HN 0.645 nan 8.290 nan 0.000 0.536 155 E N -0.538 119.736 120.200 0.124 0.000 2.072 155 E HA -0.027 4.323 4.350 0.000 0.000 0.191 155 E C 2.509 179.213 176.600 0.172 0.000 0.985 155 E CA 1.324 57.820 56.400 0.159 0.000 0.801 155 E CB -0.120 29.795 29.700 0.358 0.000 0.750 155 E HN 0.532 nan 8.360 nan 0.000 0.452 156 L N 1.477 122.714 121.223 0.024 0.000 2.093 156 L HA -0.135 4.205 4.340 0.000 0.000 0.208 156 L C 2.438 179.394 176.870 0.143 0.000 1.085 156 L CA 1.681 56.496 54.840 -0.041 0.000 0.755 156 L CB -0.496 41.269 42.059 -0.491 0.000 0.904 156 L HN 0.009 nan 8.230 nan 0.000 0.435 157 R N -0.434 120.027 120.500 -0.064 0.000 2.083 157 R HA -0.243 4.097 4.340 0.000 0.000 0.237 157 R C 2.557 178.781 176.300 -0.126 0.000 1.137 157 R CA 1.938 57.782 56.100 -0.426 0.000 0.951 157 R CB -0.354 29.471 30.300 -0.793 0.000 0.851 157 R HN 0.384 nan 8.270 nan 0.000 0.434 158 R N -0.677 119.776 120.500 -0.079 0.000 2.083 158 R HA -0.210 4.130 4.340 0.000 0.000 0.237 158 R C 2.047 178.305 176.300 -0.069 0.000 1.137 158 R CA 2.005 58.054 56.100 -0.085 0.000 0.951 158 R CB -0.482 29.744 30.300 -0.123 0.000 0.851 158 R HN 0.293 nan 8.270 nan 0.000 0.434 159 Y N -0.787 119.505 120.300 -0.013 0.000 2.193 159 Y HA -0.242 4.308 4.550 0.000 0.000 0.285 159 Y C 1.157 176.848 175.900 -0.348 0.000 1.166 159 Y CA 1.578 59.605 58.100 -0.121 0.000 1.181 159 Y CB -0.150 38.288 38.460 -0.036 0.000 0.976 159 Y HN 0.159 nan 8.280 nan 0.000 0.520 160 Y N -0.028 120.249 120.300 -0.040 0.000 2.625 160 Y HA 0.202 4.752 4.550 -0.000 0.000 0.285 160 Y C 0.550 176.442 175.900 -0.013 0.000 1.168 160 Y CA -0.867 57.122 58.100 -0.185 0.000 1.250 160 Y CB -0.273 38.029 38.460 -0.264 0.000 1.130 160 Y HN -0.120 nan 8.280 nan 0.000 0.526 161 E N 0.542 120.781 120.200 0.064 0.000 2.529 161 E HA 0.224 4.574 4.350 0.000 0.000 0.259 161 E C 1.368 178.074 176.600 0.176 0.000 0.966 161 E CA 1.329 57.778 56.400 0.081 0.000 0.937 161 E CB 0.153 29.867 29.700 0.023 0.000 0.923 161 E HN 0.560 nan 8.360 nan 0.000 0.468 162 G N 2.755 111.658 108.800 0.172 0.000 2.179 162 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 162 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 162 G C -0.330 174.729 174.900 0.264 0.000 0.977 162 G CA 0.142 45.350 45.100 0.180 0.000 0.641 162 G HN 0.416 nan 8.290 nan 0.000 0.533 163 W N 1.010 122.352 121.300 0.070 0.000 2.375 163 W HA 0.619 5.279 4.660 -0.000 0.000 0.336 163 W C 0.649 177.200 176.519 0.054 0.000 1.160 163 W CA -1.032 56.367 57.345 0.090 0.000 1.266 163 W CB 0.649 30.245 29.460 0.226 0.000 1.195 163 W HN 0.150 nan 8.180 nan 0.000 0.599 164 E N 2.880 123.195 120.200 0.191 0.000 2.166 164 E HA 0.090 4.440 4.350 0.000 0.000 0.279 164 E C -0.239 176.467 176.600 0.177 0.000 1.095 164 E CA -0.272 56.204 56.400 0.127 0.000 0.888 164 E CB 0.343 30.068 29.700 0.041 0.000 1.041 164 E HN 0.312 nan 8.360 nan 0.000 0.414 165 R N 4.197 124.790 120.500 0.154 0.000 2.612 165 R HA 0.080 4.420 4.340 0.000 0.000 0.273 165 R C 1.103 177.488 176.300 0.141 0.000 1.376 165 R CA -0.372 55.820 56.100 0.154 0.000 1.171 165 R CB 0.553 30.923 30.300 0.116 0.000 1.151 165 R HN 0.436 nan 8.270 nan 0.000 0.560 166 V N 1.853 121.862 119.914 0.159 0.000 2.392 166 V HA -0.205 3.915 4.120 0.000 0.000 0.249 166 V C 1.014 177.177 176.094 0.116 0.000 1.059 166 V CA 1.653 64.040 62.300 0.145 0.000 1.051 166 V CB -0.382 31.562 31.823 0.203 0.000 0.658 166 V HN 0.570 nan 8.190 nan 0.000 0.455 167 K N -0.932 119.542 120.400 0.122 0.000 2.513 167 K HA 0.424 4.744 4.320 0.000 0.000 0.251 167 K C -2.075 174.611 176.600 0.144 0.000 0.939 167 K CA -0.655 55.690 56.287 0.096 0.000 0.793 167 K CB 2.096 34.624 32.500 0.046 0.000 1.241 167 K HN 0.069 nan 8.250 nan 0.000 0.431 168 Y N 3.770 124.069 120.300 -0.000 0.000 2.362 168 Y HA 0.357 4.907 4.550 -0.000 0.000 0.326 168 Y C -1.584 174.309 175.900 -0.011 0.000 1.083 168 Y CA -0.477 57.612 58.100 -0.018 0.000 1.073 168 Y CB 1.371 39.822 38.460 -0.015 0.000 1.211 168 Y HN 0.877 nan 8.280 nan 0.000 0.433 169 N N 1.750 120.126 118.700 -0.539 0.000 2.708 169 N HA 0.370 5.110 4.740 0.000 0.000 0.257 169 N C -1.656 173.577 175.510 -0.461 0.000 1.373 169 N CA -0.937 51.909 53.050 -0.341 0.000 0.843 169 N CB 1.835 40.245 38.487 -0.128 0.000 1.503 169 N HN 0.513 nan 8.380 nan 0.000 0.504 170 E N -0.557 119.513 120.200 -0.215 0.000 3.167 170 E HA 0.186 4.536 4.350 0.000 0.000 0.210 170 E C -1.012 175.539 176.600 -0.081 0.000 1.004 170 E CA -0.566 55.749 56.400 -0.140 0.000 1.256 170 E CB 0.152 29.820 29.700 -0.053 0.000 1.193 170 E HN 0.476 nan 8.360 nan 0.000 0.448 171 D N 0.833 121.189 120.400 -0.075 0.000 2.400 171 D HA 0.002 4.642 4.640 0.000 0.000 0.238 171 D C 0.240 176.486 176.300 -0.090 0.000 1.157 171 D CA 0.073 54.035 54.000 -0.065 0.000 0.889 171 D CB 1.184 41.957 40.800 -0.044 0.000 1.199 171 D HN -0.100 nan 8.370 nan 0.000 0.436 172 V N 1.315 121.128 119.914 -0.168 0.000 2.572 172 V HA 0.471 4.591 4.120 0.000 0.000 0.291 172 V C 1.136 177.167 176.094 -0.106 0.000 1.039 172 V CA 0.286 62.408 62.300 -0.296 0.000 1.055 172 V CB 0.935 32.467 31.823 -0.484 0.000 0.969 172 V HN 0.633 nan 8.190 nan 0.000 0.482 173 G N 4.098 112.894 108.800 -0.006 0.000 3.209 173 G HA2 0.748 4.708 3.960 0.000 0.000 0.236 173 G HA3 0.748 4.708 3.960 0.000 0.000 0.236 173 G C -1.073 173.898 174.900 0.119 0.000 1.329 173 G CA -0.517 44.687 45.100 0.174 0.000 1.015 173 G HN 0.593 nan 8.290 nan 0.000 0.571 174 E N -0.689 119.629 120.200 0.198 0.000 2.308 174 E HA 0.374 4.724 4.350 0.000 0.000 0.275 174 E C -0.779 175.911 176.600 0.150 0.000 0.890 174 E CA -0.527 55.933 56.400 0.099 0.000 0.754 174 E CB 2.746 32.439 29.700 -0.013 0.000 1.207 174 E HN 0.229 nan 8.360 nan 0.000 0.426 175 L N 2.930 124.241 121.223 0.147 0.000 2.453 175 L HA 0.181 4.521 4.340 0.000 0.000 0.261 175 L C 1.604 178.492 176.870 0.029 0.000 1.179 175 L CA -0.485 54.458 54.840 0.172 0.000 0.813 175 L CB 0.411 42.600 42.059 0.217 0.000 1.110 175 L HN 0.644 nan 8.230 nan 0.000 0.466 176 H N 1.419 120.572 119.070 0.138 0.000 2.428 176 H HA -0.047 4.509 4.556 0.000 0.000 0.296 176 H C 0.668 176.045 175.328 0.081 0.000 1.062 176 H CA 0.501 56.603 56.048 0.090 0.000 1.350 176 H CB 0.063 29.869 29.762 0.074 0.000 1.403 176 H HN 0.495 nan 8.280 nan 0.000 0.533 177 R N 2.492 123.111 120.500 0.198 0.000 2.679 177 R HA 0.050 4.390 4.340 0.000 0.000 0.268 177 R C -0.205 176.145 176.300 0.084 0.000 1.044 177 R CA 0.382 56.557 56.100 0.126 0.000 1.105 177 R CB 0.203 30.572 30.300 0.114 0.000 0.989 177 R HN -0.002 nan 8.270 nan 0.000 0.447 178 T N -1.098 113.493 114.554 0.061 0.000 2.945 178 T HA 0.161 4.511 4.350 0.000 0.000 0.286 178 T C 0.314 175.029 174.700 0.026 0.000 1.025 178 T CA -0.669 61.456 62.100 0.041 0.000 1.039 178 T CB 1.604 70.495 68.868 0.038 0.000 1.068 178 T HN 0.716 nan 8.240 nan 0.000 0.497 179 D N -0.429 119.982 120.400 0.018 0.000 2.328 179 D HA 0.290 4.930 4.640 0.000 0.000 0.221 179 D C 1.292 177.595 176.300 0.005 0.000 1.072 179 D CA 0.145 54.149 54.000 0.008 0.000 0.850 179 D CB -0.592 40.212 40.800 0.007 0.000 0.922 179 D HN 1.104 nan 8.370 nan 0.000 0.516 180 A N 0.100 122.926 122.820 0.009 0.000 2.969 180 A HA -0.286 4.034 4.320 0.000 0.000 0.252 180 A C 0.496 178.083 177.584 0.006 0.000 1.377 180 A CA 1.035 53.076 52.037 0.007 0.000 0.859 180 A CB -2.830 16.172 19.000 0.003 0.000 1.077 180 A HN 0.449 nan 8.150 nan 0.000 0.671 181 N N -1.165 117.539 118.700 0.008 0.000 2.200 181 N HA 0.445 5.185 4.740 0.000 0.000 0.224 181 N C 1.262 176.778 175.510 0.011 0.000 1.179 181 N CA 1.104 54.158 53.050 0.008 0.000 0.877 181 N CB 1.005 39.496 38.487 0.006 0.000 1.072 181 N HN 1.526 nan 8.380 nan 0.000 0.519 182 G N 0.286 109.095 108.800 0.014 0.000 2.217 182 G HA2 -0.270 3.691 3.960 0.000 0.000 0.246 182 G HA3 -0.270 3.691 3.960 0.000 0.000 0.246 182 G C -0.315 174.598 174.900 0.022 0.000 0.990 182 G CA -0.417 44.694 45.100 0.018 0.000 0.627 182 G HN 0.281 nan 8.290 nan 0.000 0.522 183 N N 1.220 119.932 118.700 0.020 0.000 2.472 183 N HA 0.359 5.099 4.740 0.000 0.000 0.277 183 N C 0.633 176.158 175.510 0.026 0.000 1.081 183 N CA -0.389 52.674 53.050 0.022 0.000 0.973 183 N CB 0.700 39.199 38.487 0.020 0.000 1.105 183 N HN 0.392 nan 8.380 nan 0.000 0.470 184 R N 1.375 121.890 120.500 0.026 0.000 2.566 184 R HA 0.041 4.381 4.340 0.000 0.000 0.273 184 R C 0.395 176.714 176.300 0.032 0.000 0.981 184 R CA 0.318 56.434 56.100 0.027 0.000 1.091 184 R CB 0.342 30.646 30.300 0.005 0.000 0.924 184 R HN 0.487 nan 8.270 nan 0.000 0.411 185 I N 3.968 124.562 120.570 0.039 0.000 2.533 185 I HA -0.009 4.161 4.170 0.000 0.000 0.284 185 I C 0.661 176.804 176.117 0.043 0.000 1.109 185 I CA 0.286 61.609 61.300 0.039 0.000 1.412 185 I CB 0.496 38.513 38.000 0.029 0.000 1.396 185 I HN 0.249 nan 8.210 nan 0.000 0.543 186 K N 8.242 128.677 120.400 0.058 0.000 2.143 186 K HA 0.683 5.003 4.320 0.000 0.000 0.272 186 K C -0.625 175.996 176.600 0.035 0.000 1.001 186 K CA -0.502 55.816 56.287 0.051 0.000 0.915 186 K CB 1.819 34.409 32.500 0.150 0.000 1.047 186 K HN 0.570 nan 8.250 nan 0.000 0.458 187 L N -1.373 119.766 121.223 -0.139 0.000 2.710 187 L HA 0.538 4.878 4.340 0.000 0.000 0.260 187 L C -0.912 175.699 176.870 -0.433 0.000 0.993 187 L CA -1.298 53.402 54.840 -0.233 0.000 0.877 187 L CB 1.683 43.570 42.059 -0.287 0.000 1.461 187 L HN 0.370 nan 8.230 nan 0.000 0.413 188 R N 1.131 121.402 120.500 -0.382 0.000 2.490 188 R HA 0.550 4.890 4.340 0.000 0.000 0.280 188 R C -1.442 174.626 176.300 -0.386 0.000 1.077 188 R CA -0.115 55.795 56.100 -0.318 0.000 1.065 188 R CB 0.704 30.898 30.300 -0.178 0.000 1.003 188 R HN 0.424 nan 8.270 nan 0.000 0.470 189 F N 0.623 120.514 119.950 -0.099 0.000 2.469 189 F HA 0.396 4.923 4.527 -0.000 0.000 0.332 189 F C 0.458 176.186 175.800 -0.120 0.000 1.103 189 F CA -0.794 57.161 58.000 -0.075 0.000 0.979 189 F CB 1.759 40.722 39.000 -0.061 0.000 1.137 189 F HN 0.491 nan 8.300 nan 0.000 0.463 190 A N 2.226 125.091 122.820 0.076 0.000 2.309 190 A HA 0.613 4.933 4.320 0.000 0.000 0.290 190 A C -0.305 177.184 177.584 -0.159 0.000 1.206 190 A CA -0.177 51.772 52.037 -0.145 0.000 0.850 190 A CB -0.069 18.807 19.000 -0.207 0.000 1.118 190 A HN 0.702 nan 8.150 nan 0.000 0.523 191 T N 3.969 118.336 114.554 -0.313 0.000 2.809 191 T HA 0.593 4.943 4.350 0.000 0.000 0.284 191 T C -0.561 173.948 174.700 -0.317 0.000 0.992 191 T CA -0.173 61.782 62.100 -0.242 0.000 0.957 191 T CB 0.738 69.510 68.868 -0.160 0.000 0.942 191 T HN 0.741 nan 8.240 nan 0.000 0.439 192 M N 4.668 124.151 119.600 -0.196 0.000 2.324 192 M HA 0.596 5.076 4.480 0.000 0.000 0.288 192 M C -2.231 174.032 176.300 -0.062 0.000 1.097 192 M CA -1.084 54.158 55.300 -0.095 0.000 0.928 192 M CB 1.776 34.345 32.600 -0.052 0.000 1.648 192 M HN 0.483 nan 8.290 nan 0.000 0.460 193 L N 4.963 126.201 121.223 0.025 0.000 2.298 193 L HA 0.899 5.239 4.340 0.000 0.000 0.284 193 L C -1.309 175.670 176.870 0.181 0.000 1.013 193 L CA 0.080 54.984 54.840 0.107 0.000 0.824 193 L CB 1.260 43.386 42.059 0.112 0.000 1.221 193 L HN 0.778 nan 8.230 nan 0.000 0.418 194 A N 5.461 128.415 122.820 0.224 0.000 2.414 194 A HA 0.831 5.151 4.320 0.000 0.000 0.306 194 A C -0.943 176.912 177.584 0.450 0.000 1.054 194 A CA -0.789 51.438 52.037 0.316 0.000 0.724 194 A CB 1.318 20.448 19.000 0.216 0.000 1.267 194 A HN 0.699 nan 8.150 nan 0.000 0.418 195 R N 1.639 122.268 120.500 0.215 0.000 2.494 195 R HA 0.425 4.765 4.340 0.000 0.000 0.305 195 R C -0.535 175.559 176.300 -0.342 0.000 0.959 195 R CA -0.541 55.377 56.100 -0.303 0.000 0.864 195 R CB 1.166 31.120 30.300 -0.578 0.000 1.159 195 R HN 0.771 nan 8.270 nan 0.000 0.446 196 K N 3.823 123.751 120.400 -0.787 0.000 2.270 196 K HA 0.166 4.486 4.320 0.000 0.000 0.276 196 K C -0.790 175.408 176.600 -0.671 0.000 1.023 196 K CA -0.042 55.446 56.287 -1.331 0.000 0.955 196 K CB 0.494 32.149 32.500 -1.408 0.000 0.975 196 K HN 0.625 nan 8.250 nan 0.000 0.471 197 K N 0.000 120.053 120.400 -0.578 0.000 2.780 197 K HA 0.000 4.320 4.320 0.000 0.000 0.191 197 K CA 0.000 56.102 56.287 -0.309 0.000 0.838 197 K CB 0.000 32.356 32.500 -0.239 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543