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 2gm6_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLAPLREFIT GLSALLDEQP GEARILREGG ALLARLVARD DWLPDAFAQP DATA SEQUENCE HPEYYQQXLL HCDSAERFSI VSFVWGPGQR TPIHDHTVWG LIGXLRGAEY DATA SEQUENCE SQPFVLDGSG RPVLHGEPTR LEPGHVEAVS PTVGDIHRVH NAYDDRVSIS DATA SEQUENCE IHVYGANIGG VRRSVYTEAG ERKPFISGYS NPYLPNPWDR SK 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.664 174.600 0.107 0.000 1.055 11 S CA 0.000 58.241 58.200 0.068 0.000 1.107 11 S CB 0.000 63.236 63.200 0.060 0.000 0.593 12 L N 2.573 123.832 121.223 0.061 0.000 2.599 12 L HA 0.336 4.676 4.340 0.000 0.000 0.230 12 L C 2.437 179.256 176.870 -0.084 0.000 1.141 12 L CA 0.779 55.641 54.840 0.035 0.000 0.877 12 L CB -0.285 41.764 42.059 -0.016 0.000 1.009 12 L HN 0.515 nan 8.230 nan 0.000 0.447 13 A N 1.168 123.945 122.820 -0.071 0.000 1.908 13 A HA -0.127 4.193 4.320 0.000 0.000 0.218 13 A C -0.185 177.298 177.584 -0.169 0.000 1.181 13 A CA 1.443 53.410 52.037 -0.118 0.000 0.627 13 A CB -1.521 17.442 19.000 -0.063 0.000 0.818 13 A HN 0.273 nan 8.150 nan 0.000 0.445 14 P HA -0.157 nan 4.420 nan 0.000 0.216 14 P C 1.630 178.653 177.300 -0.461 0.000 1.150 14 P CA 0.958 63.871 63.100 -0.312 0.000 0.837 14 P CB -0.091 31.366 31.700 -0.405 0.000 0.786 15 L N -0.082 120.811 121.223 -0.550 0.000 2.027 15 L HA -0.073 4.267 4.340 0.000 0.000 0.206 15 L C 2.557 179.219 176.870 -0.347 0.000 1.074 15 L CA 1.786 56.312 54.840 -0.524 0.000 0.745 15 L CB -1.037 40.759 42.059 -0.440 0.000 0.898 15 L HN -0.233 nan 8.230 nan 0.000 0.433 16 R N -0.357 119.898 120.500 -0.408 0.000 2.091 16 R HA -0.205 4.135 4.340 0.000 0.000 0.238 16 R C 2.129 178.253 176.300 -0.294 0.000 1.136 16 R CA 1.999 57.788 56.100 -0.519 0.000 0.959 16 R CB -0.294 29.670 30.300 -0.561 0.000 0.856 16 R HN 0.534 nan 8.270 nan 0.000 0.437 17 E N -0.438 119.637 120.200 -0.209 0.000 2.110 17 E HA -0.212 4.138 4.350 0.000 0.000 0.193 17 E C 1.686 178.212 176.600 -0.123 0.000 0.988 17 E CA 1.390 57.709 56.400 -0.136 0.000 0.804 17 E CB -0.224 29.408 29.700 -0.112 0.000 0.745 17 E HN 0.319 nan 8.360 nan 0.000 0.458 18 F N 1.342 121.145 119.950 -0.245 0.000 2.075 18 F HA -0.186 4.341 4.527 0.000 0.000 0.297 18 F C 1.957 177.653 175.800 -0.173 0.000 1.113 18 F CA 1.345 59.213 58.000 -0.221 0.000 1.218 18 F CB -0.221 38.615 39.000 -0.274 0.000 0.984 18 F HN -0.096 nan 8.300 nan 0.000 0.472 19 I N 0.204 120.671 120.570 -0.172 0.000 2.151 19 I HA -0.385 3.785 4.170 0.000 0.000 0.243 19 I C 2.559 178.622 176.117 -0.090 0.000 1.080 19 I CA 2.152 63.387 61.300 -0.108 0.000 1.339 19 I CB -0.888 37.026 38.000 -0.143 0.000 1.039 19 I HN 0.379 nan 8.210 nan 0.000 0.409 20 T N -1.921 112.588 114.554 -0.074 0.000 2.896 20 T HA -0.002 4.348 4.350 0.000 0.000 0.263 20 T C 1.996 176.635 174.700 -0.103 0.000 1.050 20 T CA 0.884 62.982 62.100 -0.003 0.000 1.140 20 T CB -0.936 67.963 68.868 0.051 0.000 0.877 20 T HN 0.407 nan 8.240 nan 0.000 0.457 21 G N 1.536 110.214 108.800 -0.203 0.000 2.402 21 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 21 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 21 G C 1.456 176.156 174.900 -0.333 0.000 1.162 21 G CA 0.918 45.876 45.100 -0.236 0.000 0.777 21 G HN 0.472 nan 8.290 nan 0.000 0.539 22 L N 0.962 121.840 121.223 -0.575 0.000 2.093 22 L HA 0.098 4.438 4.340 0.000 0.000 0.208 22 L C 2.834 179.458 176.870 -0.411 0.000 1.085 22 L CA 2.314 56.752 54.840 -0.670 0.000 0.755 22 L CB -0.731 40.602 42.059 -1.210 0.000 0.904 22 L HN 0.220 nan 8.230 nan 0.000 0.435 23 S N -0.695 114.872 115.700 -0.222 0.000 2.368 23 S HA -0.175 4.295 4.470 0.000 0.000 0.225 23 S C 2.154 176.757 174.600 0.005 0.000 1.030 23 S CA 1.266 59.499 58.200 0.054 0.000 0.999 23 S CB -0.433 62.887 63.200 0.200 0.000 0.844 23 S HN 0.652 nan 8.310 nan 0.000 0.459 24 A N 1.283 124.075 122.820 -0.047 0.000 1.930 24 A HA 0.038 4.358 4.320 0.000 0.000 0.217 24 A C 2.134 179.683 177.584 -0.058 0.000 1.175 24 A CA 1.570 53.583 52.037 -0.041 0.000 0.627 24 A CB -0.842 18.128 19.000 -0.051 0.000 0.815 24 A HN 0.579 nan 8.150 nan 0.000 0.443 25 L N -0.057 121.102 121.223 -0.105 0.000 1.994 25 L HA -0.108 4.232 4.340 0.000 0.000 0.208 25 L C 2.198 179.022 176.870 -0.077 0.000 1.071 25 L CA 1.858 56.631 54.840 -0.112 0.000 0.745 25 L CB -0.611 41.343 42.059 -0.175 0.000 0.892 25 L HN 0.386 nan 8.230 nan 0.000 0.431 26 L N -0.567 120.621 121.223 -0.058 0.000 2.201 26 L HA -0.162 4.178 4.340 0.000 0.000 0.212 26 L C 2.032 178.927 176.870 0.042 0.000 1.105 26 L CA 0.812 55.661 54.840 0.016 0.000 0.775 26 L CB -0.854 41.269 42.059 0.107 0.000 0.913 26 L HN 0.283 nan 8.230 nan 0.000 0.440 27 D N 0.492 120.911 120.400 0.032 0.000 2.265 27 D HA -0.174 4.466 4.640 0.000 0.000 0.208 27 D C 1.734 178.044 176.300 0.016 0.000 0.977 27 D CA 1.037 55.056 54.000 0.033 0.000 0.871 27 D CB -0.004 40.810 40.800 0.024 0.000 0.925 27 D HN 0.474 nan 8.370 nan 0.000 0.485 28 E N 0.458 120.658 120.200 -0.000 0.000 2.502 28 E HA -0.023 4.327 4.350 0.000 0.000 0.194 28 E C -0.025 176.574 176.600 -0.002 0.000 1.062 28 E CA -0.025 56.371 56.400 -0.007 0.000 0.867 28 E CB 0.120 29.805 29.700 -0.024 0.000 0.888 28 E HN 0.119 nan 8.360 nan 0.000 0.510 29 Q N 0.376 120.183 119.800 0.011 0.000 2.452 29 Q HA -0.140 4.200 4.340 0.000 0.000 0.318 29 Q C -2.172 173.829 176.000 0.002 0.000 1.386 29 Q CA 0.647 56.462 55.803 0.020 0.000 0.872 29 Q CB -1.850 26.903 28.738 0.024 0.000 1.151 29 Q HN 0.409 nan 8.270 nan 0.000 0.417 30 P HA 0.259 nan 4.420 nan 0.000 0.272 30 P C 0.654 177.929 177.300 -0.042 0.000 1.230 30 P CA 0.145 63.218 63.100 -0.045 0.000 0.788 30 P CB 0.621 32.270 31.700 -0.085 0.000 0.949 31 G N 0.459 109.233 108.800 -0.044 0.000 2.636 31 G HA2 -0.033 3.927 3.960 0.000 0.000 0.246 31 G HA3 -0.033 3.927 3.960 0.000 0.000 0.246 31 G C 0.803 175.652 174.900 -0.085 0.000 1.216 31 G CA -0.319 44.758 45.100 -0.039 0.000 0.854 31 G HN 0.683 nan 8.290 nan 0.000 0.572 32 E N 0.388 120.548 120.200 -0.066 0.000 2.118 32 E HA -0.186 4.164 4.350 0.000 0.000 0.195 32 E C 2.630 179.136 176.600 -0.156 0.000 0.992 32 E CA 1.290 57.613 56.400 -0.129 0.000 0.804 32 E CB -0.144 29.544 29.700 -0.019 0.000 0.741 32 E HN 0.517 nan 8.360 nan 0.000 0.458 33 A N 1.211 123.975 122.820 -0.093 0.000 1.902 33 A HA -0.209 4.111 4.320 0.000 0.000 0.217 33 A C 2.174 179.687 177.584 -0.118 0.000 1.181 33 A CA 1.674 53.660 52.037 -0.086 0.000 0.623 33 A CB -0.521 18.448 19.000 -0.052 0.000 0.818 33 A HN 0.210 nan 8.150 nan 0.000 0.443 34 R N -0.345 120.082 120.500 -0.123 0.000 2.092 34 R HA -0.015 4.325 4.340 0.000 0.000 0.231 34 R C 1.920 178.099 176.300 -0.201 0.000 1.119 34 R CA 1.411 57.431 56.100 -0.134 0.000 0.970 34 R CB -0.417 29.819 30.300 -0.107 0.000 0.864 34 R HN 0.553 nan 8.270 nan 0.000 0.440 35 I N 0.764 121.161 120.570 -0.288 0.000 2.151 35 I HA -0.355 3.815 4.170 0.000 0.000 0.243 35 I C 2.082 177.926 176.117 -0.455 0.000 1.080 35 I CA 1.455 62.472 61.300 -0.472 0.000 1.339 35 I CB -0.263 37.256 38.000 -0.803 0.000 1.039 35 I HN 0.250 nan 8.210 nan 0.000 0.409 36 L N -0.142 120.864 121.223 -0.362 0.000 2.056 36 L HA -0.185 4.155 4.340 0.000 0.000 0.207 36 L C 2.768 179.544 176.870 -0.157 0.000 1.078 36 L CA 1.255 55.950 54.840 -0.241 0.000 0.749 36 L CB -0.546 41.426 42.059 -0.145 0.000 0.901 36 L HN 0.231 nan 8.230 nan 0.000 0.433 37 R N 0.319 120.735 120.500 -0.139 0.000 2.055 37 R HA -0.100 4.240 4.340 0.000 0.000 0.226 37 R C 2.158 178.397 176.300 -0.101 0.000 1.135 37 R CA 1.207 57.248 56.100 -0.099 0.000 0.959 37 R CB 0.043 30.294 30.300 -0.081 0.000 0.854 37 R HN 0.362 nan 8.270 nan 0.000 0.431 38 E N -0.794 119.332 120.200 -0.123 0.000 2.107 38 E HA -0.076 4.274 4.350 0.000 0.000 0.191 38 E C 1.878 178.404 176.600 -0.123 0.000 0.982 38 E CA 0.982 57.313 56.400 -0.115 0.000 0.809 38 E CB -0.103 29.523 29.700 -0.122 0.000 0.756 38 E HN 0.532 nan 8.360 nan 0.000 0.459 39 G N 1.272 109.971 108.800 -0.169 0.000 2.408 39 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 39 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 39 G C 1.597 176.484 174.900 -0.020 0.000 1.150 39 G CA 0.744 45.760 45.100 -0.141 0.000 0.776 39 G HN 0.361 nan 8.290 nan 0.000 0.542 40 G N 1.188 109.955 108.800 -0.055 0.000 2.440 40 G HA2 0.003 3.963 3.960 0.000 0.000 0.218 40 G HA3 0.003 3.963 3.960 0.000 0.000 0.218 40 G C 2.037 176.930 174.900 -0.013 0.000 1.154 40 G CA 1.558 46.644 45.100 -0.024 0.000 0.767 40 G HN 0.633 nan 8.290 nan 0.000 0.552 41 A N 0.360 123.162 122.820 -0.030 0.000 1.930 41 A HA 0.147 4.467 4.320 0.000 0.000 0.217 41 A C 2.438 180.026 177.584 0.008 0.000 1.175 41 A CA 1.166 53.188 52.037 -0.026 0.000 0.627 41 A CB -0.341 18.633 19.000 -0.042 0.000 0.815 41 A HN 0.361 nan 8.150 nan 0.000 0.443 42 L N -1.200 120.047 121.223 0.040 0.000 2.046 42 L HA -0.159 4.181 4.340 0.000 0.000 0.208 42 L C 2.534 179.564 176.870 0.266 0.000 1.077 42 L CA 1.075 55.992 54.840 0.128 0.000 0.747 42 L CB -0.429 41.659 42.059 0.048 0.000 0.896 42 L HN 0.444 nan 8.230 nan 0.000 0.432 43 L N 0.009 121.376 121.223 0.239 0.000 2.056 43 L HA -0.076 4.264 4.340 0.000 0.000 0.207 43 L C 2.639 179.477 176.870 -0.053 0.000 1.078 43 L CA 1.912 56.736 54.840 -0.027 0.000 0.749 43 L CB -0.809 41.229 42.059 -0.036 0.000 0.901 43 L HN 0.138 nan 8.230 nan 0.000 0.433 44 A N -0.300 122.513 122.820 -0.012 0.000 1.948 44 A HA -0.303 4.017 4.320 0.000 0.000 0.220 44 A C 2.536 180.113 177.584 -0.012 0.000 1.177 44 A CA 2.046 54.069 52.037 -0.022 0.000 0.636 44 A CB -0.691 18.280 19.000 -0.048 0.000 0.815 44 A HN 0.519 nan 8.150 nan 0.000 0.449 45 R N -0.938 119.558 120.500 -0.006 0.000 2.081 45 R HA -0.131 4.209 4.340 0.000 0.000 0.235 45 R C 2.052 178.340 176.300 -0.021 0.000 1.131 45 R CA 1.671 57.767 56.100 -0.007 0.000 0.960 45 R CB -0.417 29.882 30.300 -0.002 0.000 0.856 45 R HN 0.442 nan 8.270 nan 0.000 0.436 46 L N 0.675 121.855 121.223 -0.072 0.000 2.017 46 L HA -0.112 4.228 4.340 0.000 0.000 0.208 46 L C 1.987 178.898 176.870 0.069 0.000 1.073 46 L CA 1.828 56.554 54.840 -0.191 0.000 0.745 46 L CB -0.260 41.528 42.059 -0.452 0.000 0.894 46 L HN 0.227 nan 8.230 nan 0.000 0.432 47 V N -3.283 116.692 119.914 0.102 0.000 3.649 47 V HA 0.322 4.442 4.120 0.000 0.000 0.275 47 V C 2.185 178.372 176.094 0.154 0.000 1.281 47 V CA 0.668 63.096 62.300 0.213 0.000 1.143 47 V CB -1.179 30.740 31.823 0.159 0.000 0.892 47 V HN 0.362 nan 8.190 nan 0.000 0.441 48 A N 0.785 123.668 122.820 0.106 0.000 1.930 48 A HA 0.084 4.404 4.320 0.000 0.000 0.217 48 A C 1.658 179.300 177.584 0.095 0.000 1.175 48 A CA 1.016 53.098 52.037 0.076 0.000 0.627 48 A CB -0.113 18.911 19.000 0.040 0.000 0.815 48 A HN 0.484 nan 8.150 nan 0.000 0.443 49 R N -0.272 120.312 120.500 0.140 0.000 2.513 49 R HA 0.392 4.732 4.340 0.000 0.000 0.301 49 R C -1.661 174.758 176.300 0.197 0.000 0.968 49 R CA -0.599 55.584 56.100 0.139 0.000 0.872 49 R CB 1.224 31.598 30.300 0.123 0.000 1.177 49 R HN 0.459 nan 8.270 nan 0.000 0.444 50 D N 1.870 122.318 120.400 0.080 0.000 2.781 50 D HA 0.108 4.748 4.640 0.000 0.000 0.254 50 D C -0.105 176.141 176.300 -0.089 0.000 1.213 50 D CA -0.327 53.644 54.000 -0.048 0.000 0.994 50 D CB 0.351 41.117 40.800 -0.057 0.000 1.019 50 D HN 0.640 nan 8.370 nan 0.000 0.514 51 D N 0.106 120.498 120.400 -0.013 0.000 2.620 51 D HA 0.032 4.672 4.640 0.000 0.000 0.260 51 D C 0.903 177.248 176.300 0.075 0.000 1.367 51 D CA -0.500 53.513 54.000 0.021 0.000 0.805 51 D CB -0.828 40.023 40.800 0.085 0.000 1.096 51 D HN 0.499 nan 8.370 nan 0.000 0.488 52 W N -0.461 120.841 121.300 0.002 0.000 2.701 52 W HA 0.387 5.047 4.660 -0.000 0.000 0.254 52 W C -0.654 175.865 176.519 0.000 0.000 1.017 52 W CA -0.419 56.920 57.345 -0.009 0.000 1.326 52 W CB -0.102 29.341 29.460 -0.028 0.000 0.881 52 W HN -0.156 nan 8.180 nan 0.000 0.647 53 L N 5.603 126.306 121.223 -0.867 0.000 2.433 53 L HA 0.396 4.736 4.340 0.000 0.000 0.275 53 L C -2.198 174.566 176.870 -0.176 0.000 1.128 53 L CA -1.394 53.053 54.840 -0.654 0.000 0.875 53 L CB 0.113 41.617 42.059 -0.924 0.000 1.171 53 L HN -0.324 nan 8.230 nan 0.000 0.463 54 P HA 0.144 nan 4.420 nan 0.000 0.271 54 P C -0.045 177.324 177.300 0.115 0.000 1.218 54 P CA -0.276 62.903 63.100 0.133 0.000 0.780 54 P CB 0.606 32.487 31.700 0.301 0.000 0.901 55 D N 1.702 122.126 120.400 0.040 0.000 2.182 55 D HA -0.172 4.468 4.640 0.000 0.000 0.201 55 D C 1.846 178.127 176.300 -0.031 0.000 0.986 55 D CA 1.713 55.712 54.000 -0.001 0.000 0.847 55 D CB -0.509 40.281 40.800 -0.016 0.000 0.942 55 D HN 0.409 nan 8.370 nan 0.000 0.467 56 A N 0.020 122.794 122.820 -0.076 0.000 2.024 56 A HA -0.146 4.174 4.320 0.000 0.000 0.220 56 A C 1.439 178.719 177.584 -0.506 0.000 1.164 56 A CA 0.843 52.705 52.037 -0.292 0.000 0.643 56 A CB -0.707 18.052 19.000 -0.402 0.000 0.806 56 A HN 0.191 nan 8.150 nan 0.000 0.451 57 F N -1.484 118.468 119.950 0.004 0.000 2.645 57 F HA 0.470 4.997 4.527 -0.000 0.000 0.300 57 F C 1.521 177.313 175.800 -0.014 0.000 1.115 57 F CA 0.492 58.495 58.000 0.004 0.000 1.355 57 F CB 0.383 39.396 39.000 0.022 0.000 1.026 57 F HN 0.212 nan 8.300 nan 0.000 0.536 58 A N -1.271 121.583 122.820 0.056 0.000 2.628 58 A HA 0.268 4.588 4.320 0.000 0.000 0.267 58 A C 0.488 178.083 177.584 0.018 0.000 1.159 58 A CA -0.208 51.850 52.037 0.036 0.000 0.972 58 A CB 0.156 19.161 19.000 0.008 0.000 1.211 58 A HN -0.028 nan 8.150 nan 0.000 0.576 59 Q N 1.862 121.659 119.800 -0.005 0.000 2.279 59 Q HA 0.367 4.707 4.340 0.000 0.000 0.256 59 Q C -2.536 173.478 176.000 0.024 0.000 0.937 59 Q CA -1.896 53.906 55.803 -0.003 0.000 0.933 59 Q CB 1.378 30.099 28.738 -0.030 0.000 1.189 59 Q HN 0.357 nan 8.270 nan 0.000 0.417 60 P HA 0.177 nan 4.420 nan 0.000 0.278 60 P C -0.696 176.656 177.300 0.087 0.000 1.258 60 P CA -0.353 62.792 63.100 0.077 0.000 0.811 60 P CB 1.212 32.965 31.700 0.087 0.000 1.063 61 H N 1.686 120.762 119.070 0.010 0.000 2.492 61 H HA 0.236 4.792 4.556 0.000 0.000 0.345 61 H C -1.705 173.603 175.328 -0.034 0.000 1.136 61 H CA -2.188 53.855 56.048 -0.008 0.000 1.202 61 H CB 2.040 31.811 29.762 0.014 0.000 1.524 61 H HN 0.161 nan 8.280 nan 0.000 0.506 62 P HA -0.117 nan 4.420 nan 0.000 0.220 62 P C 0.506 177.746 177.300 -0.099 0.000 1.148 62 P CA 1.134 64.129 63.100 -0.175 0.000 0.803 62 P CB 0.688 32.243 31.700 -0.242 0.000 0.782 63 E N -1.365 118.793 120.200 -0.070 0.000 2.290 63 E HA 0.063 4.413 4.350 0.000 0.000 0.199 63 E C 0.249 176.566 176.600 -0.471 0.000 0.912 63 E CA 0.626 56.781 56.400 -0.408 0.000 0.924 63 E CB -0.160 28.963 29.700 -0.962 0.000 0.901 63 E HN 0.369 nan 8.360 nan 0.000 0.487 64 Y N 0.521 120.941 120.300 0.201 0.000 2.446 64 Y HA 0.304 4.854 4.550 0.000 0.000 0.345 64 Y C -0.038 175.822 175.900 -0.065 0.000 0.984 64 Y CA -2.312 55.729 58.100 -0.098 0.000 1.058 64 Y CB 0.526 38.741 38.460 -0.408 0.000 1.220 64 Y HN -0.076 nan 8.280 nan 0.000 0.455 65 Y N 0.013 120.379 120.300 0.110 0.000 2.578 65 Y HA 0.350 4.900 4.550 0.000 0.000 0.339 65 Y C -0.262 175.545 175.900 -0.156 0.000 1.231 65 Y CA -0.927 57.135 58.100 -0.063 0.000 1.461 65 Y CB 0.552 38.874 38.460 -0.230 0.000 1.323 65 Y HN 0.441 nan 8.280 nan 0.000 0.590 66 Q N 3.742 123.462 119.800 -0.132 0.000 2.256 66 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 66 Q C -0.836 174.932 176.000 -0.386 0.000 0.936 66 Q CA -0.579 55.092 55.803 -0.220 0.000 0.903 66 Q CB 2.209 30.891 28.738 -0.095 0.000 1.263 66 Q HN 0.886 nan 8.270 nan 0.000 0.440 70 L N 2.160 123.360 121.223 -0.038 0.000 2.425 70 L HA 0.366 4.706 4.340 0.000 0.000 0.215 70 L C -0.217 176.698 176.870 0.076 0.000 1.065 70 L CA 0.119 54.932 54.840 -0.045 0.000 0.842 70 L CB 0.176 42.241 42.059 0.010 0.000 1.033 70 L HN 0.820 nan 8.230 nan 0.000 0.474 71 H N -1.429 117.641 119.070 -0.001 0.000 3.140 71 H HA 0.322 4.878 4.556 0.000 0.000 0.336 71 H C -1.750 173.573 175.328 -0.008 0.000 1.142 71 H CA -1.148 54.926 56.048 0.044 0.000 1.308 71 H CB 1.643 31.492 29.762 0.146 0.000 1.970 71 H HN -0.028 nan 8.280 nan 0.000 0.521 72 C N 4.618 123.495 119.300 -0.705 0.000 2.441 72 C HA 0.430 4.890 4.460 0.000 0.000 0.318 72 C C -0.307 174.173 174.990 -0.851 0.000 1.222 72 C CA -0.533 58.133 59.018 -0.586 0.000 1.474 72 C CB 0.236 27.799 27.740 -0.296 0.000 2.125 72 C HN 1.005 nan 8.230 nan 0.000 0.479 73 D N 2.957 122.919 120.400 -0.729 0.000 2.425 73 D HA 0.153 4.793 4.640 0.000 0.000 0.247 73 D C 1.231 177.363 176.300 -0.280 0.000 1.147 73 D CA 0.511 54.190 54.000 -0.535 0.000 0.879 73 D CB 1.269 41.617 40.800 -0.754 0.000 1.179 73 D HN 0.643 nan 8.370 nan 0.000 0.456 74 S N 2.836 118.431 115.700 -0.175 0.000 2.374 74 S HA -0.234 4.236 4.470 0.000 0.000 0.227 74 S C 1.731 176.284 174.600 -0.078 0.000 1.037 74 S CA 1.239 59.371 58.200 -0.112 0.000 1.024 74 S CB -0.209 62.945 63.200 -0.077 0.000 0.861 74 S HN 0.660 nan 8.310 nan 0.000 0.456 75 A N 0.301 123.087 122.820 -0.057 0.000 2.278 75 A HA 0.251 4.571 4.320 0.000 0.000 0.212 75 A C 0.535 178.110 177.584 -0.015 0.000 1.213 75 A CA 0.030 52.057 52.037 -0.017 0.000 0.840 75 A CB -0.435 18.578 19.000 0.021 0.000 0.866 75 A HN 0.470 nan 8.150 nan 0.000 0.489 76 E N -1.066 119.098 120.200 -0.059 0.000 2.440 76 E HA -0.281 4.069 4.350 0.000 0.000 0.246 76 E C 0.868 177.476 176.600 0.013 0.000 1.165 76 E CA 0.651 57.020 56.400 -0.051 0.000 0.726 76 E CB -1.171 28.509 29.700 -0.033 0.000 1.271 76 E HN 0.727 nan 8.360 nan 0.000 0.397 77 R N -0.309 120.229 120.500 0.063 0.000 2.153 77 R HA 0.071 4.411 4.340 0.000 0.000 0.218 77 R C 0.772 177.295 176.300 0.371 0.000 1.072 77 R CA 1.464 57.706 56.100 0.236 0.000 0.990 77 R CB 0.080 30.588 30.300 0.347 0.000 0.889 77 R HN 0.315 nan 8.270 nan 0.000 0.452 78 F N -2.209 117.809 119.950 0.114 0.000 2.719 78 F HA 0.509 5.036 4.527 0.000 0.000 0.309 78 F C -1.325 174.560 175.800 0.142 0.000 1.138 78 F CA -1.492 56.571 58.000 0.104 0.000 0.943 78 F CB 1.082 40.231 39.000 0.249 0.000 1.304 78 F HN -0.189 nan 8.300 nan 0.000 0.445 79 S N 1.249 117.138 115.700 0.314 0.000 2.569 79 S HA 0.886 5.356 4.470 0.000 0.000 0.280 79 S C -1.387 173.484 174.600 0.452 0.000 1.111 79 S CA -0.778 57.581 58.200 0.266 0.000 0.887 79 S CB 1.959 65.280 63.200 0.203 0.000 1.095 79 S HN 0.796 nan 8.310 nan 0.000 0.476 80 I N 1.595 122.406 120.570 0.401 0.000 2.465 80 I HA 0.643 4.813 4.170 0.000 0.000 0.291 80 I C -1.147 175.147 176.117 0.295 0.000 1.014 80 I CA -1.003 60.530 61.300 0.388 0.000 1.093 80 I CB 2.082 40.324 38.000 0.402 0.000 1.267 80 I HN 0.464 nan 8.210 nan 0.000 0.431 81 V N 3.764 123.890 119.914 0.352 0.000 2.709 81 V HA 0.360 4.480 4.120 0.000 0.000 0.308 81 V C -0.200 176.093 176.094 0.332 0.000 1.062 81 V CA -0.705 61.788 62.300 0.321 0.000 0.901 81 V CB 2.117 34.216 31.823 0.459 0.000 1.003 81 V HN 0.762 nan 8.190 nan 0.000 0.425 82 S N 3.929 119.764 115.700 0.224 0.000 2.430 82 S HA 0.597 5.067 4.470 0.000 0.000 0.289 82 S C -0.937 173.723 174.600 0.100 0.000 1.143 82 S CA -0.293 58.039 58.200 0.220 0.000 1.067 82 S CB -0.204 63.115 63.200 0.198 0.000 0.964 82 S HN 0.394 nan 8.310 nan 0.000 0.485 83 F N 4.873 124.787 119.950 -0.059 0.000 2.371 83 F HA 0.392 4.919 4.527 0.000 0.000 0.363 83 F C 0.053 175.701 175.800 -0.253 0.000 1.122 83 F CA -0.542 57.307 58.000 -0.252 0.000 1.129 83 F CB 1.394 40.107 39.000 -0.479 0.000 1.173 83 F HN 0.268 nan 8.300 nan 0.000 0.489 84 V N 4.316 124.132 119.914 -0.163 0.000 2.328 84 V HA 0.139 4.259 4.120 0.000 0.000 0.278 84 V C -0.853 175.176 176.094 -0.109 0.000 1.021 84 V CA -1.049 61.217 62.300 -0.056 0.000 0.838 84 V CB 0.333 32.166 31.823 0.017 0.000 0.999 84 V HN 0.595 nan 8.190 nan 0.000 0.447 85 W N 3.585 125.023 121.300 0.230 0.000 2.387 85 W HA 0.614 5.275 4.660 0.001 0.000 0.310 85 W C 1.043 177.669 176.519 0.178 0.000 1.181 85 W CA -0.283 57.197 57.345 0.224 0.000 1.333 85 W CB 0.806 30.381 29.460 0.191 0.000 1.286 85 W HN 0.740 nan 8.180 nan 0.000 0.455 86 G N 3.755 112.766 108.800 0.352 0.000 2.634 86 G HA2 0.295 4.255 3.960 0.000 0.000 0.255 86 G HA3 0.295 4.255 3.960 0.000 0.000 0.255 86 G C -2.505 172.556 174.900 0.268 0.000 1.205 86 G CA -1.312 43.937 45.100 0.249 0.000 0.884 86 G HN 0.145 nan 8.290 nan 0.000 0.549 87 P HA 0.068 nan 4.420 nan 0.000 0.257 87 P C 1.003 178.419 177.300 0.193 0.000 1.162 87 P CA 1.771 64.980 63.100 0.180 0.000 0.762 87 P CB 0.523 32.297 31.700 0.123 0.000 0.753 88 G N 2.080 111.007 108.800 0.211 0.000 2.166 88 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 88 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 88 G C 0.172 175.210 174.900 0.230 0.000 0.986 88 G CA -0.105 45.110 45.100 0.192 0.000 0.683 88 G HN 0.574 nan 8.290 nan 0.000 0.527 89 Q N -0.301 119.695 119.800 0.327 0.000 2.354 89 Q HA 0.550 4.890 4.340 0.000 0.000 0.244 89 Q C 0.796 177.083 176.000 0.478 0.000 0.969 89 Q CA 0.182 56.236 55.803 0.418 0.000 0.885 89 Q CB 0.604 29.654 28.738 0.520 0.000 1.241 89 Q HN 0.765 nan 8.270 nan 0.000 0.461 90 R N -1.258 119.509 120.500 0.444 0.000 2.774 90 R HA 0.552 4.892 4.340 0.000 0.000 0.272 90 R C -0.884 175.638 176.300 0.370 0.000 1.000 90 R CA -0.846 55.491 56.100 0.395 0.000 0.906 90 R CB 0.988 31.430 30.300 0.238 0.000 1.227 90 R HN 0.628 nan 8.270 nan 0.000 0.468 91 T N -0.575 114.156 114.554 0.296 0.000 2.899 91 T HA 0.506 4.856 4.350 0.000 0.000 0.284 91 T C -1.943 172.908 174.700 0.252 0.000 1.004 91 T CA -1.677 60.581 62.100 0.264 0.000 1.043 91 T CB 1.204 70.239 68.868 0.278 0.000 1.013 91 T HN 0.520 nan 8.240 nan 0.000 0.518 92 P HA 0.328 nan 4.420 nan 0.000 0.275 92 P C -0.113 177.321 177.300 0.224 0.000 1.266 92 P CA -0.730 62.454 63.100 0.141 0.000 0.793 92 P CB 0.472 32.193 31.700 0.034 0.000 1.074 93 I N 2.077 122.689 120.570 0.069 0.000 2.618 93 I HA 0.119 4.289 4.170 0.000 0.000 0.284 93 I C 1.107 177.358 176.117 0.223 0.000 1.146 93 I CA 0.504 61.795 61.300 -0.015 0.000 1.425 93 I CB -0.225 37.521 38.000 -0.423 0.000 1.383 93 I HN 0.516 nan 8.210 nan 0.000 0.562 94 H N 3.631 122.810 119.070 0.182 0.000 2.981 94 H HA 0.511 5.067 4.556 0.000 0.000 0.327 94 H C -1.853 173.548 175.328 0.121 0.000 1.342 94 H CA -1.059 55.088 56.048 0.165 0.000 1.123 94 H CB 1.426 31.232 29.762 0.072 0.000 1.851 94 H HN 0.546 nan 8.280 nan 0.000 0.531 95 D N -0.884 119.574 120.400 0.096 0.000 2.650 95 D HA 0.257 4.897 4.640 0.000 0.000 0.255 95 D C -0.013 176.097 176.300 -0.316 0.000 1.135 95 D CA -0.472 53.480 54.000 -0.080 0.000 1.099 95 D CB 1.302 42.172 40.800 0.117 0.000 1.273 95 D HN 0.730 nan 8.370 nan 0.000 0.628 96 H N -2.597 116.585 119.070 0.186 0.000 2.573 96 H HA 0.167 4.723 4.556 0.000 0.000 0.236 96 H C 0.788 176.159 175.328 0.071 0.000 0.907 96 H CA 1.084 57.216 56.048 0.141 0.000 1.058 96 H CB 0.415 30.285 29.762 0.180 0.000 1.417 96 H HN 0.635 nan 8.280 nan 0.000 0.425 97 T N -1.780 112.889 114.554 0.190 0.000 6.974 97 T HA -0.229 4.121 4.350 0.000 0.000 0.287 97 T C 0.201 174.970 174.700 0.115 0.000 2.146 97 T CA 0.936 63.110 62.100 0.122 0.000 3.451 97 T CB -2.742 66.167 68.868 0.068 0.000 1.630 97 T HN 0.666 nan 8.240 nan 0.000 1.173 98 V N -2.489 117.508 119.914 0.140 0.000 3.181 98 V HA 0.858 4.978 4.120 0.000 0.000 0.308 98 V C 0.589 176.785 176.094 0.170 0.000 1.214 98 V CA -1.440 60.916 62.300 0.093 0.000 1.053 98 V CB 1.593 33.390 31.823 -0.043 0.000 1.069 98 V HN 0.866 nan 8.190 nan 0.000 0.441 99 W N 0.954 122.351 121.300 0.161 0.000 2.170 99 W HA 0.727 5.387 4.660 -0.000 0.000 0.342 99 W C -0.086 176.539 176.519 0.177 0.000 1.294 99 W CA 0.213 57.632 57.345 0.123 0.000 1.246 99 W CB 0.281 29.789 29.460 0.080 0.000 1.156 99 W HN 1.073 nan 8.180 nan 0.000 0.572 100 G N 2.630 111.667 108.800 0.395 0.000 2.667 100 G HA2 0.640 4.600 3.960 0.000 0.000 0.298 100 G HA3 0.640 4.600 3.960 0.000 0.000 0.298 100 G C -2.203 172.761 174.900 0.106 0.000 1.377 100 G CA -1.219 43.959 45.100 0.131 0.000 0.964 100 G HN 0.571 nan 8.290 nan 0.000 0.493 101 L N 1.032 122.263 121.223 0.014 0.000 2.365 101 L HA 0.600 4.940 4.340 0.000 0.000 0.273 101 L C -0.962 175.794 176.870 -0.189 0.000 1.000 101 L CA -0.848 53.977 54.840 -0.025 0.000 0.819 101 L CB 2.272 44.385 42.059 0.089 0.000 1.284 101 L HN 0.329 nan 8.230 nan 0.000 0.418 102 I N 2.091 122.538 120.570 -0.204 0.000 2.418 102 I HA 0.638 4.808 4.170 0.000 0.000 0.287 102 I C 0.521 176.574 176.117 -0.107 0.000 1.008 102 I CA 0.051 61.169 61.300 -0.303 0.000 1.104 102 I CB 1.805 39.554 38.000 -0.418 0.000 1.264 102 I HN 0.566 nan 8.210 nan 0.000 0.438 106 R N -0.461 120.083 120.500 0.074 0.000 2.668 106 R HA 0.690 5.030 4.340 0.000 0.000 0.272 106 R C 0.386 176.724 176.300 0.063 0.000 1.019 106 R CA -0.316 55.810 56.100 0.043 0.000 0.894 106 R CB 1.422 31.726 30.300 0.007 0.000 1.228 106 R HN 0.641 nan 8.270 nan 0.000 0.460 107 G N 0.889 109.700 108.800 0.019 0.000 2.527 107 G HA2 0.154 4.114 3.960 0.000 0.000 0.268 107 G HA3 0.154 4.114 3.960 0.000 0.000 0.268 107 G C -0.391 174.596 174.900 0.145 0.000 1.175 107 G CA 0.286 45.415 45.100 0.050 0.000 0.962 107 G HN 1.533 nan 8.290 nan 0.000 0.560 108 A N -0.748 122.174 122.820 0.171 0.000 2.586 108 A HA 0.809 5.129 4.320 0.000 0.000 0.291 108 A C -0.582 176.859 177.584 -0.238 0.000 1.062 108 A CA 0.780 52.784 52.037 -0.055 0.000 0.666 108 A CB 1.200 20.125 19.000 -0.125 0.000 1.281 108 A HN 2.051 nan 8.150 nan 0.000 0.421 109 E N -0.202 119.746 120.200 -0.418 0.000 2.429 109 E HA 0.690 5.040 4.350 0.000 0.000 0.276 109 E C -1.988 174.202 176.600 -0.683 0.000 0.953 109 E CA -0.683 55.364 56.400 -0.587 0.000 0.787 109 E CB 1.501 30.793 29.700 -0.680 0.000 1.307 109 E HN 0.537 nan 8.360 nan 0.000 0.458 110 Y N 0.319 120.240 120.300 -0.632 0.000 2.409 110 Y HA 0.462 5.012 4.550 -0.000 0.000 0.339 110 Y C 0.047 175.710 175.900 -0.394 0.000 1.033 110 Y CA -0.566 57.228 58.100 -0.509 0.000 1.094 110 Y CB 2.479 40.560 38.460 -0.631 0.000 1.210 110 Y HN 0.514 nan 8.280 nan 0.000 0.456 111 S N 2.655 118.333 115.700 -0.038 0.000 2.519 111 S HA 0.397 4.867 4.470 0.000 0.000 0.309 111 S C -1.307 173.344 174.600 0.085 0.000 1.100 111 S CA -0.643 57.562 58.200 0.008 0.000 1.059 111 S CB 0.899 64.119 63.200 0.034 0.000 1.008 111 S HN 0.628 nan 8.310 nan 0.000 0.478 112 Q N 5.396 125.274 119.800 0.130 0.000 2.368 112 Q HA 0.554 4.894 4.340 0.000 0.000 0.263 112 Q C -2.761 173.297 176.000 0.097 0.000 1.009 112 Q CA -2.076 53.772 55.803 0.074 0.000 0.818 112 Q CB 1.469 30.259 28.738 0.086 0.000 1.239 112 Q HN 0.325 nan 8.270 nan 0.000 0.464 113 P HA 0.207 nan 4.420 nan 0.000 0.272 113 P C -1.156 176.024 177.300 -0.201 0.000 1.223 113 P CA 0.128 63.274 63.100 0.076 0.000 0.784 113 P CB 0.461 32.230 31.700 0.115 0.000 0.923 114 F N 0.125 120.131 119.950 0.093 0.000 2.588 114 F HA 0.534 5.061 4.527 0.000 0.000 0.314 114 F C 0.064 175.840 175.800 -0.040 0.000 1.069 114 F CA -0.744 57.270 58.000 0.023 0.000 0.931 114 F CB 1.745 40.710 39.000 -0.058 0.000 1.260 114 F HN 0.087 nan 8.300 nan 0.000 0.465 115 V N 0.306 120.263 119.914 0.072 0.000 2.914 115 V HA 0.671 4.791 4.120 0.000 0.000 0.314 115 V C -0.866 175.213 176.094 -0.024 0.000 1.084 115 V CA -1.186 61.083 62.300 -0.052 0.000 0.963 115 V CB 1.856 33.535 31.823 -0.241 0.000 1.025 115 V HN 0.651 nan 8.190 nan 0.000 0.432 116 L N 3.074 124.272 121.223 -0.042 0.000 2.371 116 L HA 0.469 4.809 4.340 0.000 0.000 0.272 116 L C 0.353 177.212 176.870 -0.018 0.000 1.124 116 L CA -0.411 54.407 54.840 -0.036 0.000 0.816 116 L CB 0.975 43.028 42.059 -0.010 0.000 1.129 116 L HN 1.003 nan 8.230 nan 0.000 0.448 117 D N 1.573 121.969 120.400 -0.006 0.000 2.507 117 D HA 0.117 4.757 4.640 0.000 0.000 0.280 117 D C 1.252 177.557 176.300 0.010 0.000 1.219 117 D CA -0.148 53.854 54.000 0.004 0.000 1.085 117 D CB 0.355 41.162 40.800 0.011 0.000 1.134 117 D HN 0.500 nan 8.370 nan 0.000 0.583 118 G N -1.146 107.661 108.800 0.012 0.000 2.450 118 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 118 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 118 G C 1.212 176.124 174.900 0.020 0.000 1.130 118 G CA 1.338 46.446 45.100 0.014 0.000 0.760 118 G HN 0.585 nan 8.290 nan 0.000 0.557 119 S N -0.990 114.724 115.700 0.023 0.000 2.597 119 S HA 0.435 4.905 4.470 0.000 0.000 0.224 119 S C 1.517 176.142 174.600 0.042 0.000 0.955 119 S CA 0.772 58.990 58.200 0.029 0.000 0.933 119 S CB 0.250 63.467 63.200 0.028 0.000 0.788 119 S HN 1.517 nan 8.310 nan 0.000 0.488 120 G N 1.572 110.398 108.800 0.043 0.000 2.132 120 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 120 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 120 G C -0.065 174.882 174.900 0.078 0.000 0.989 120 G CA -0.380 44.761 45.100 0.068 0.000 0.676 120 G HN 0.590 nan 8.290 nan 0.000 0.522 121 R N 0.775 121.293 120.500 0.030 0.000 2.428 121 R HA 0.497 4.837 4.340 0.000 0.000 0.294 121 R C -2.498 173.746 176.300 -0.094 0.000 1.000 121 R CA -1.902 54.195 56.100 -0.006 0.000 0.960 121 R CB 1.631 31.942 30.300 0.018 0.000 1.076 121 R HN 0.125 nan 8.270 nan 0.000 0.475 122 P HA 0.034 nan 4.420 nan 0.000 0.276 122 P C -0.516 176.830 177.300 0.076 0.000 1.243 122 P CA -0.200 62.772 63.100 -0.214 0.000 0.768 122 P CB 1.120 32.461 31.700 -0.599 0.000 0.856 123 V N 2.190 122.216 119.914 0.187 0.000 2.769 123 V HA 0.452 4.572 4.120 0.000 0.000 0.312 123 V C 0.051 176.241 176.094 0.160 0.000 1.061 123 V CA -1.540 60.879 62.300 0.198 0.000 0.931 123 V CB 1.528 33.398 31.823 0.077 0.000 1.010 123 V HN 0.272 nan 8.190 nan 0.000 0.433 124 L N 3.192 124.410 121.223 -0.008 0.000 2.525 124 L HA 0.309 4.649 4.340 0.000 0.000 0.278 124 L C -0.116 176.655 176.870 -0.166 0.000 1.218 124 L CA 0.840 55.449 54.840 -0.385 0.000 0.878 124 L CB -0.005 41.898 42.059 -0.260 0.000 1.127 124 L HN 1.000 nan 8.230 nan 0.000 0.492 125 H N 3.827 122.685 119.070 -0.354 0.000 3.092 125 H HA 0.562 5.118 4.556 0.000 0.000 0.308 125 H C 0.015 175.244 175.328 -0.166 0.000 1.047 125 H CA 0.174 56.110 56.048 -0.186 0.000 1.466 125 H CB 0.492 30.178 29.762 -0.126 0.000 1.597 125 H HN 0.839 nan 8.280 nan 0.000 0.512 126 G N 3.186 111.770 108.800 -0.360 0.000 2.782 126 G HA2 -0.179 3.781 3.960 0.000 0.000 0.228 126 G HA3 -0.179 3.781 3.960 0.000 0.000 0.228 126 G C -0.783 173.999 174.900 -0.197 0.000 1.372 126 G CA -0.528 44.388 45.100 -0.307 0.000 0.862 126 G HN 0.618 nan 8.290 nan 0.000 0.547 127 E N 1.256 121.368 120.200 -0.147 0.000 2.319 127 E HA 0.477 4.827 4.350 0.000 0.000 0.268 127 E C -1.671 174.887 176.600 -0.070 0.000 1.050 127 E CA -1.281 55.059 56.400 -0.099 0.000 0.878 127 E CB 0.895 30.552 29.700 -0.072 0.000 1.066 127 E HN 0.445 nan 8.360 nan 0.000 0.406 128 P HA 0.077 nan 4.420 nan 0.000 0.274 128 P C -0.394 176.948 177.300 0.070 0.000 1.237 128 P CA -0.267 62.848 63.100 0.026 0.000 0.793 128 P CB 0.445 32.177 31.700 0.053 0.000 0.977 129 T N -0.981 113.614 114.554 0.069 0.000 2.895 129 T HA 0.486 4.836 4.350 0.000 0.000 0.283 129 T C -0.130 174.544 174.700 -0.043 0.000 1.014 129 T CA -1.000 61.114 62.100 0.024 0.000 1.037 129 T CB 1.597 70.458 68.868 -0.011 0.000 1.006 129 T HN 0.400 nan 8.240 nan 0.000 0.468 130 R N 1.920 122.316 120.500 -0.174 0.000 2.255 130 R HA 0.542 4.882 4.340 0.000 0.000 0.326 130 R C -1.288 174.795 176.300 -0.362 0.000 0.986 130 R CA -0.901 54.886 56.100 -0.523 0.000 0.847 130 R CB 0.723 30.653 30.300 -0.617 0.000 1.111 130 R HN 0.606 nan 8.270 nan 0.000 0.452 131 L N 4.264 125.271 121.223 -0.360 0.000 2.275 131 L HA 0.324 4.664 4.340 0.000 0.000 0.288 131 L C -0.550 176.174 176.870 -0.244 0.000 1.046 131 L CA 0.060 54.758 54.840 -0.237 0.000 0.805 131 L CB 1.340 43.310 42.059 -0.148 0.000 1.193 131 L HN 0.615 nan 8.230 nan 0.000 0.426 132 E N 5.495 125.522 120.200 -0.289 0.000 2.222 132 E HA 0.433 4.783 4.350 0.000 0.000 0.272 132 E C -2.414 174.143 176.600 -0.072 0.000 0.982 132 E CA -2.217 54.027 56.400 -0.260 0.000 0.842 132 E CB 0.745 30.167 29.700 -0.464 0.000 1.144 132 E HN 0.376 nan 8.360 nan 0.000 0.397 133 P HA 0.030 nan 4.420 nan 0.000 0.265 133 P C 0.695 178.122 177.300 0.213 0.000 1.193 133 P CA 0.979 64.138 63.100 0.097 0.000 0.765 133 P CB 0.378 32.119 31.700 0.068 0.000 0.823 134 G N 0.840 109.749 108.800 0.181 0.000 2.199 134 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 134 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 134 G C 0.018 174.967 174.900 0.081 0.000 0.982 134 G CA -0.100 45.082 45.100 0.137 0.000 0.632 134 G HN 0.626 nan 8.290 nan 0.000 0.529 135 H N -0.829 118.240 119.070 -0.002 0.000 2.502 135 H HA 0.742 5.298 4.556 -0.000 0.000 0.338 135 H C -0.024 175.292 175.328 -0.020 0.000 1.155 135 H CA -0.275 55.763 56.048 -0.015 0.000 1.237 135 H CB 1.978 31.723 29.762 -0.028 0.000 1.534 135 H HN 0.243 nan 8.280 nan 0.000 0.523 136 V N 1.319 121.277 119.914 0.073 0.000 2.709 136 V HA 0.342 4.462 4.120 0.000 0.000 0.308 136 V C -0.242 175.859 176.094 0.010 0.000 1.062 136 V CA -0.820 61.492 62.300 0.019 0.000 0.901 136 V CB 2.067 33.885 31.823 -0.008 0.000 1.003 136 V HN 0.745 nan 8.190 nan 0.000 0.425 137 E N 1.652 121.845 120.200 -0.012 0.000 2.312 137 E HA 0.821 5.171 4.350 0.000 0.000 0.267 137 E C -0.901 175.683 176.600 -0.027 0.000 0.894 137 E CA -0.679 55.714 56.400 -0.012 0.000 0.773 137 E CB 2.365 32.062 29.700 -0.005 0.000 1.241 137 E HN 0.914 nan 8.360 nan 0.000 0.432 138 A N 1.813 124.624 122.820 -0.015 0.000 2.340 138 A HA 0.708 5.028 4.320 0.000 0.000 0.331 138 A C -0.752 176.816 177.584 -0.027 0.000 1.140 138 A CA -0.597 51.434 52.037 -0.011 0.000 0.801 138 A CB 1.079 20.081 19.000 0.004 0.000 1.234 138 A HN 0.424 nan 8.150 nan 0.000 0.469 139 V N -0.357 119.525 119.914 -0.053 0.000 2.914 139 V HA 0.995 5.115 4.120 0.000 0.000 0.314 139 V C -0.315 175.792 176.094 0.023 0.000 1.084 139 V CA 0.039 62.276 62.300 -0.105 0.000 0.963 139 V CB 1.184 32.747 31.823 -0.434 0.000 1.025 139 V HN 2.044 nan 8.190 nan 0.000 0.432 140 S N 1.600 117.338 115.700 0.063 0.000 2.611 140 S HA 0.575 5.045 4.470 0.000 0.000 0.270 140 S C -2.845 171.830 174.600 0.125 0.000 1.131 140 S CA -0.428 57.856 58.200 0.141 0.000 0.826 140 S CB 1.217 64.528 63.200 0.187 0.000 1.095 140 S HN 0.468 nan 8.310 nan 0.000 0.461 141 P HA -0.019 nan 4.420 nan 0.000 0.218 141 P C 1.202 178.553 177.300 0.084 0.000 1.146 141 P CA 1.638 64.804 63.100 0.109 0.000 0.813 141 P CB -0.163 31.602 31.700 0.109 0.000 0.778 142 T N -1.375 113.231 114.554 0.087 0.000 2.894 142 T HA -0.031 4.319 4.350 0.000 0.000 0.258 142 T C 1.598 176.330 174.700 0.053 0.000 1.043 142 T CA 1.418 63.557 62.100 0.065 0.000 1.141 142 T CB -0.524 68.382 68.868 0.064 0.000 0.873 142 T HN 0.038 nan 8.240 nan 0.000 0.449 143 V N -1.504 118.445 119.914 0.058 0.000 3.644 143 V HA 0.672 4.792 4.120 0.000 0.000 0.267 143 V C 0.729 176.852 176.094 0.048 0.000 1.277 143 V CA 0.382 62.709 62.300 0.045 0.000 1.096 143 V CB -0.343 31.503 31.823 0.037 0.000 0.828 143 V HN 0.500 nan 8.190 nan 0.000 0.446 144 G N 0.367 109.198 108.800 0.053 0.000 3.162 144 G HA2 0.034 3.994 3.960 0.000 0.000 0.599 144 G HA3 0.034 3.994 3.960 0.000 0.000 0.599 144 G C -0.585 174.347 174.900 0.052 0.000 1.335 144 G CA 0.069 45.202 45.100 0.054 0.000 1.091 144 G HN 0.208 nan 8.290 nan 0.000 0.570 145 D N 0.795 121.244 120.400 0.080 0.000 2.449 145 D HA 0.210 4.850 4.640 0.000 0.000 0.210 145 D C 1.133 177.529 176.300 0.159 0.000 1.094 145 D CA 0.426 54.513 54.000 0.146 0.000 0.846 145 D CB 0.281 41.187 40.800 0.176 0.000 1.003 145 D HN 0.544 nan 8.370 nan 0.000 0.504 146 I N 1.597 122.232 120.570 0.107 0.000 2.378 146 I HA 0.370 4.540 4.170 0.000 0.000 0.291 146 I C -0.165 176.097 176.117 0.242 0.000 0.992 146 I CA -0.662 60.708 61.300 0.117 0.000 1.154 146 I CB 1.439 39.503 38.000 0.107 0.000 1.315 146 I HN 0.053 nan 8.210 nan 0.000 0.448 147 H N 4.394 123.507 119.070 0.072 0.000 2.948 147 H HA 0.655 5.211 4.556 0.000 0.000 0.315 147 H C -1.523 173.844 175.328 0.065 0.000 1.360 147 H CA -1.338 54.822 56.048 0.187 0.000 1.125 147 H CB 1.991 31.858 29.762 0.175 0.000 1.844 147 H HN 0.487 nan 8.280 nan 0.000 0.529 148 R N 1.813 122.465 120.500 0.253 0.000 2.628 148 R HA 0.543 4.883 4.340 0.000 0.000 0.288 148 R C -1.947 174.382 176.300 0.049 0.000 0.980 148 R CA -0.789 55.398 56.100 0.144 0.000 0.891 148 R CB 2.548 33.000 30.300 0.254 0.000 1.188 148 R HN 0.472 nan 8.270 nan 0.000 0.450 149 V N 4.887 124.817 119.914 0.027 0.000 2.680 149 V HA 0.516 4.636 4.120 0.000 0.000 0.309 149 V C -0.541 175.531 176.094 -0.037 0.000 1.052 149 V CA -0.712 61.543 62.300 -0.076 0.000 0.908 149 V CB 1.767 33.524 31.823 -0.110 0.000 1.001 149 V HN 0.897 nan 8.190 nan 0.000 0.431 150 H N 1.768 120.658 119.070 -0.301 0.000 2.961 150 H HA 0.444 5.000 4.556 -0.000 0.000 0.371 150 H C -0.687 174.327 175.328 -0.522 0.000 1.190 150 H CA -1.051 54.783 56.048 -0.355 0.000 1.138 150 H CB 1.514 31.233 29.762 -0.072 0.000 1.816 150 H HN 0.528 nan 8.280 nan 0.000 0.551 151 N N 0.529 118.983 118.700 -0.411 0.000 2.359 151 N HA -0.019 4.721 4.740 0.000 0.000 0.261 151 N C 1.004 176.469 175.510 -0.074 0.000 1.267 151 N CA 0.807 53.701 53.050 -0.260 0.000 0.864 151 N CB 0.855 39.406 38.487 0.106 0.000 1.063 151 N HN 0.704 nan 8.380 nan 0.000 0.474 152 A N 4.266 126.981 122.820 -0.174 0.000 2.172 152 A HA -0.063 4.257 4.320 0.000 0.000 0.216 152 A C -0.127 177.284 177.584 -0.288 0.000 1.154 152 A CA 0.969 52.897 52.037 -0.183 0.000 0.701 152 A CB -0.265 18.427 19.000 -0.513 0.000 0.789 152 A HN 0.685 nan 8.150 nan 0.000 0.465 153 Y N -0.564 119.767 120.300 0.051 0.000 2.429 153 Y HA 0.367 4.917 4.550 -0.000 0.000 0.342 153 Y C 0.661 176.613 175.900 0.086 0.000 1.004 153 Y CA -1.026 57.114 58.100 0.066 0.000 1.075 153 Y CB 1.409 39.896 38.460 0.045 0.000 1.214 153 Y HN 0.302 nan 8.280 nan 0.000 0.455 154 D N -0.747 119.788 120.400 0.225 0.000 2.339 154 D HA -0.067 4.573 4.640 0.000 0.000 0.217 154 D C 0.354 176.742 176.300 0.147 0.000 1.050 154 D CA 0.485 54.580 54.000 0.159 0.000 0.856 154 D CB 0.088 40.952 40.800 0.106 0.000 0.922 154 D HN 0.697 nan 8.370 nan 0.000 0.518 155 D N -0.143 120.361 120.400 0.173 0.000 2.539 155 D HA 0.050 4.690 4.640 0.000 0.000 0.232 155 D C 0.485 176.828 176.300 0.071 0.000 1.256 155 D CA -0.342 53.725 54.000 0.111 0.000 0.810 155 D CB 0.520 41.381 40.800 0.101 0.000 1.090 155 D HN 0.351 nan 8.370 nan 0.000 0.519 156 R N -1.113 119.436 120.500 0.082 0.000 2.733 156 R HA 0.576 4.916 4.340 0.000 0.000 0.272 156 R C -1.647 174.697 176.300 0.073 0.000 1.029 156 R CA -0.879 55.229 56.100 0.013 0.000 0.888 156 R CB 0.825 31.043 30.300 -0.137 0.000 1.251 156 R HN -0.190 nan 8.270 nan 0.000 0.464 157 V N 1.584 121.533 119.914 0.059 0.000 2.583 157 V HA 0.307 4.428 4.120 0.000 0.000 0.287 157 V C -0.091 176.085 176.094 0.137 0.000 1.051 157 V CA 0.013 62.391 62.300 0.129 0.000 1.010 157 V CB 1.466 33.348 31.823 0.098 0.000 0.988 157 V HN 0.766 nan 8.190 nan 0.000 0.478 158 S N 4.895 120.761 115.700 0.277 0.000 2.566 158 S HA 0.756 5.226 4.470 0.000 0.000 0.298 158 S C -0.617 174.262 174.600 0.465 0.000 1.083 158 S CA -0.504 57.870 58.200 0.290 0.000 0.978 158 S CB 1.609 64.951 63.200 0.236 0.000 1.073 158 S HN 0.516 nan 8.310 nan 0.000 0.491 159 I N 2.297 123.084 120.570 0.361 0.000 2.499 159 I HA 0.414 4.584 4.170 0.000 0.000 0.288 159 I C -0.411 175.928 176.117 0.369 0.000 1.048 159 I CA -0.428 61.088 61.300 0.360 0.000 1.062 159 I CB 2.214 40.321 38.000 0.178 0.000 1.238 159 I HN 0.685 nan 8.210 nan 0.000 0.426 160 S N 6.470 122.466 115.700 0.494 0.000 2.566 160 S HA 0.710 5.180 4.470 0.000 0.000 0.298 160 S C -0.871 174.037 174.600 0.512 0.000 1.083 160 S CA -0.851 57.633 58.200 0.473 0.000 0.978 160 S CB 2.430 65.968 63.200 0.565 0.000 1.073 160 S HN 0.340 nan 8.310 nan 0.000 0.491 161 I N 2.621 123.451 120.570 0.434 0.000 2.355 161 I HA 0.352 4.522 4.170 0.000 0.000 0.288 161 I C -0.033 176.317 176.117 0.389 0.000 0.999 161 I CA -0.320 61.219 61.300 0.398 0.000 1.163 161 I CB 0.639 38.802 38.000 0.272 0.000 1.316 161 I HN 0.780 nan 8.210 nan 0.000 0.454 162 H N 4.842 124.020 119.070 0.179 0.000 2.457 162 H HA 0.634 5.190 4.556 0.000 0.000 0.335 162 H C -0.823 174.486 175.328 -0.031 0.000 1.115 162 H CA -0.901 55.143 56.048 -0.006 0.000 1.219 162 H CB 2.939 32.733 29.762 0.054 0.000 1.471 162 H HN 0.239 nan 8.280 nan 0.000 0.491 163 V N 4.320 124.180 119.914 -0.091 0.000 2.531 163 V HA 0.222 4.342 4.120 0.000 0.000 0.301 163 V C -1.054 174.910 176.094 -0.217 0.000 1.034 163 V CA -0.817 61.532 62.300 0.082 0.000 0.865 163 V CB 0.920 32.952 31.823 0.347 0.000 0.995 163 V HN 0.613 nan 8.190 nan 0.000 0.424 164 Y N 1.222 121.549 120.300 0.046 0.000 2.524 164 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 164 Y C 1.152 176.530 175.900 -0.869 0.000 1.012 164 Y CA -0.787 57.106 58.100 -0.345 0.000 1.068 164 Y CB 1.999 40.415 38.460 -0.073 0.000 1.249 164 Y HN 0.660 nan 8.280 nan 0.000 0.468 165 G N 0.841 108.730 108.800 -1.519 0.000 3.392 165 G HA2 0.477 4.437 3.960 0.000 0.000 0.247 165 G HA3 0.477 4.437 3.960 0.000 0.000 0.247 165 G C -0.171 174.513 174.900 -0.360 0.000 1.161 165 G CA 0.705 45.029 45.100 -1.293 0.000 1.739 165 G HN 0.804 nan 8.290 nan 0.000 0.619 166 A N 0.164 122.894 122.820 -0.150 0.000 2.456 166 A HA 0.538 4.858 4.320 0.000 0.000 0.294 166 A C -0.819 176.772 177.584 0.013 0.000 1.057 166 A CA -0.899 51.112 52.037 -0.043 0.000 0.623 166 A CB 0.287 19.253 19.000 -0.057 0.000 1.338 166 A HN 0.195 nan 8.150 nan 0.000 0.464 167 N N 0.496 119.200 118.700 0.006 0.000 2.406 167 N HA 0.148 4.889 4.740 0.000 0.000 0.269 167 N C 0.570 176.103 175.510 0.038 0.000 1.210 167 N CA -0.113 52.970 53.050 0.054 0.000 0.966 167 N CB 0.205 38.710 38.487 0.031 0.000 1.293 167 N HN 0.670 nan 8.380 nan 0.000 0.491 168 I N 3.411 124.033 120.570 0.087 0.000 2.315 168 I HA 0.020 4.190 4.170 0.000 0.000 0.248 168 I C 1.948 177.925 176.117 -0.234 0.000 1.117 168 I CA 1.239 62.478 61.300 -0.101 0.000 1.404 168 I CB -0.575 37.303 38.000 -0.204 0.000 1.071 168 I HN 0.667 nan 8.210 nan 0.000 0.419 169 G N -0.405 108.218 108.800 -0.295 0.000 2.501 169 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 169 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 169 G C 1.468 176.113 174.900 -0.426 0.000 1.114 169 G CA 0.617 45.259 45.100 -0.763 0.000 0.757 169 G HN 0.574 nan 8.290 nan 0.000 0.559 170 G N -0.726 107.936 108.800 -0.230 0.000 3.192 170 G HA2 0.344 4.304 3.960 0.000 0.000 0.239 170 G HA3 0.344 4.304 3.960 0.000 0.000 0.239 170 G C 0.114 174.909 174.900 -0.174 0.000 1.084 170 G CA -0.115 44.877 45.100 -0.181 0.000 0.784 170 G HN 0.212 nan 8.290 nan 0.000 0.540 171 V N 1.846 121.640 119.914 -0.200 0.000 2.521 171 V HA 0.186 4.306 4.120 0.000 0.000 0.286 171 V C 0.392 176.360 176.094 -0.211 0.000 1.034 171 V CA -0.281 61.916 62.300 -0.172 0.000 1.045 171 V CB 0.732 32.457 31.823 -0.163 0.000 0.974 171 V HN 0.252 nan 8.190 nan 0.000 0.480 172 R N 6.369 126.783 120.500 -0.144 0.000 2.242 172 R HA 0.448 4.788 4.340 0.000 0.000 0.334 172 R C 0.317 176.566 176.300 -0.085 0.000 1.071 172 R CA -0.236 55.788 56.100 -0.126 0.000 0.922 172 R CB 0.577 30.829 30.300 -0.081 0.000 1.023 172 R HN 0.811 nan 8.270 nan 0.000 0.458 173 R N 0.113 120.562 120.500 -0.085 0.000 3.176 173 R HA 0.591 4.931 4.340 0.000 0.000 0.247 173 R C -0.849 175.502 176.300 0.085 0.000 1.382 173 R CA -0.950 55.151 56.100 0.002 0.000 1.040 173 R CB 0.881 31.182 30.300 0.001 0.000 1.426 173 R HN 0.199 nan 8.270 nan 0.000 0.485 174 S N -0.365 115.419 115.700 0.139 0.000 2.542 174 S HA 0.587 5.057 4.470 0.000 0.000 0.293 174 S C -1.435 173.189 174.600 0.039 0.000 1.089 174 S CA -0.798 57.422 58.200 0.032 0.000 0.961 174 S CB 2.255 65.379 63.200 -0.126 0.000 1.062 174 S HN 0.398 nan 8.310 nan 0.000 0.483 175 V N 2.597 122.391 119.914 -0.200 0.000 2.960 175 V HA 0.653 4.773 4.120 0.000 0.000 0.315 175 V C -2.001 173.792 176.094 -0.502 0.000 1.087 175 V CA -0.633 61.487 62.300 -0.300 0.000 0.982 175 V CB 1.753 33.236 31.823 -0.566 0.000 1.039 175 V HN 0.883 nan 8.190 nan 0.000 0.437 176 Y N 2.510 122.752 120.300 -0.097 0.000 2.360 176 Y HA 0.522 5.073 4.550 0.000 0.000 0.337 176 Y C 0.996 176.842 175.900 -0.090 0.000 1.039 176 Y CA -0.273 57.773 58.100 -0.090 0.000 1.109 176 Y CB 1.829 40.218 38.460 -0.119 0.000 1.201 176 Y HN 0.812 nan 8.280 nan 0.000 0.458 177 T N -1.442 113.128 114.554 0.026 0.000 2.748 177 T HA 0.063 4.413 4.350 0.000 0.000 0.304 177 T C 0.955 175.673 174.700 0.029 0.000 1.041 177 T CA -0.431 61.674 62.100 0.009 0.000 1.033 177 T CB 0.764 69.631 68.868 -0.002 0.000 0.995 177 T HN 0.692 nan 8.240 nan 0.000 0.536 178 E N 0.987 121.195 120.200 0.013 0.000 2.118 178 E HA -0.030 4.320 4.350 0.000 0.000 0.195 178 E C 2.267 178.876 176.600 0.015 0.000 0.992 178 E CA 1.599 58.006 56.400 0.012 0.000 0.804 178 E CB -0.672 29.036 29.700 0.013 0.000 0.741 178 E HN 0.802 nan 8.360 nan 0.000 0.458 179 A N -0.543 122.289 122.820 0.020 0.000 2.206 179 A HA 0.306 4.626 4.320 0.000 0.000 0.211 179 A C 1.688 179.293 177.584 0.035 0.000 1.158 179 A CA 0.933 52.984 52.037 0.024 0.000 0.761 179 A CB -0.325 18.688 19.000 0.021 0.000 0.801 179 A HN 0.327 nan 8.150 nan 0.000 0.473 180 G N -0.862 107.970 108.800 0.054 0.000 2.134 180 G HA2 -0.146 3.815 3.960 0.000 0.000 0.209 180 G HA3 -0.146 3.815 3.960 0.000 0.000 0.209 180 G C -0.320 174.683 174.900 0.172 0.000 0.993 180 G CA 0.049 45.202 45.100 0.088 0.000 0.669 180 G HN 0.423 nan 8.290 nan 0.000 0.519 181 E N 0.173 120.449 120.200 0.127 0.000 2.343 181 E HA 0.357 4.707 4.350 0.000 0.000 0.269 181 E C 0.567 177.188 176.600 0.035 0.000 1.047 181 E CA -0.600 55.856 56.400 0.094 0.000 0.874 181 E CB 1.249 30.966 29.700 0.029 0.000 1.033 181 E HN 0.442 nan 8.360 nan 0.000 0.409 182 R N 1.998 122.467 120.500 -0.052 0.000 2.357 182 R HA 0.161 4.501 4.340 0.000 0.000 0.296 182 R C -0.505 175.648 176.300 -0.245 0.000 1.052 182 R CA -0.319 55.556 56.100 -0.375 0.000 0.988 182 R CB 0.503 30.651 30.300 -0.252 0.000 1.025 182 R HN 0.188 nan 8.270 nan 0.000 0.469 183 K N 4.775 124.996 120.400 -0.298 0.000 2.422 183 K HA 0.422 4.742 4.320 0.000 0.000 0.251 183 K C -2.625 173.908 176.600 -0.112 0.000 0.933 183 K CA -2.440 53.754 56.287 -0.156 0.000 0.798 183 K CB 1.948 34.373 32.500 -0.125 0.000 1.238 183 K HN 0.464 nan 8.250 nan 0.000 0.428 184 P HA 0.196 nan 4.420 nan 0.000 0.269 184 P C -0.840 176.521 177.300 0.101 0.000 1.215 184 P CA -0.134 62.969 63.100 0.005 0.000 0.780 184 P CB 0.285 31.977 31.700 -0.014 0.000 0.898 185 F N 2.858 122.748 119.950 -0.101 0.000 2.604 185 F HA 0.547 5.074 4.527 0.000 0.000 0.316 185 F C -1.999 173.737 175.800 -0.107 0.000 1.136 185 F CA -1.062 56.876 58.000 -0.103 0.000 0.989 185 F CB 1.019 39.960 39.000 -0.098 0.000 1.258 185 F HN 0.104 nan 8.300 nan 0.000 0.451 186 I N 6.015 126.270 120.570 -0.524 0.000 2.439 186 I HA 0.216 4.386 4.170 0.000 0.000 0.283 186 I C 0.752 176.417 176.117 -0.754 0.000 1.023 186 I CA -0.452 60.456 61.300 -0.653 0.000 1.100 186 I CB 2.185 39.982 38.000 -0.339 0.000 1.238 186 I HN 0.743 nan 8.210 nan 0.000 0.445 187 S N 4.292 119.413 115.700 -0.964 0.000 2.368 187 S HA 0.081 4.551 4.470 0.000 0.000 0.224 187 S C 1.256 175.586 174.600 -0.448 0.000 1.029 187 S CA 0.483 58.325 58.200 -0.596 0.000 0.988 187 S CB -0.386 62.559 63.200 -0.424 0.000 0.838 187 S HN 1.098 nan 8.310 nan 0.000 0.462 188 G N 0.603 109.050 108.800 -0.588 0.000 2.752 188 G HA2 -0.122 3.838 3.960 0.000 0.000 0.234 188 G HA3 -0.122 3.838 3.960 0.000 0.000 0.234 188 G C -0.851 173.577 174.900 -0.788 0.000 1.367 188 G CA -0.022 44.694 45.100 -0.641 0.000 0.879 188 G HN 0.524 nan 8.290 nan 0.000 0.563 189 Y N -1.030 119.183 120.300 -0.145 0.000 2.545 189 Y HA 0.631 5.181 4.550 -0.000 0.000 0.348 189 Y C 1.343 177.153 175.900 -0.150 0.000 1.002 189 Y CA -0.349 57.668 58.100 -0.139 0.000 1.039 189 Y CB 2.252 40.659 38.460 -0.088 0.000 1.271 189 Y HN 0.492 nan 8.280 nan 0.000 0.467 190 S N 0.494 116.206 115.700 0.020 0.000 2.501 190 S HA -0.016 4.454 4.470 0.000 0.000 0.220 190 S C 0.155 174.742 174.600 -0.023 0.000 0.997 190 S CA 0.019 58.184 58.200 -0.058 0.000 0.919 190 S CB -0.412 62.728 63.200 -0.099 0.000 0.778 190 S HN 0.688 nan 8.310 nan 0.000 0.523 191 N N 1.647 120.361 118.700 0.024 0.000 2.372 191 N HA 0.296 5.036 4.740 0.000 0.000 0.291 191 N C -2.383 173.098 175.510 -0.048 0.000 1.024 191 N CA -1.758 51.294 53.050 0.003 0.000 0.873 191 N CB 1.252 39.786 38.487 0.079 0.000 1.206 191 N HN -0.078 nan 8.380 nan 0.000 0.486 192 P HA 0.051 nan 4.420 nan 0.000 0.227 192 P C -0.679 176.346 177.300 -0.458 0.000 1.161 192 P CA 0.905 63.781 63.100 -0.373 0.000 0.788 192 P CB 0.147 31.487 31.700 -0.600 0.000 0.822 193 Y N -0.687 119.654 120.300 0.070 0.000 2.429 193 Y HA 0.468 5.018 4.550 -0.000 0.000 0.342 193 Y C 0.367 176.417 175.900 0.249 0.000 1.004 193 Y CA -1.295 56.879 58.100 0.123 0.000 1.075 193 Y CB 1.064 39.590 38.460 0.110 0.000 1.214 193 Y HN -0.300 nan 8.280 nan 0.000 0.455 194 L N 4.831 126.286 121.223 0.387 0.000 2.334 194 L HA 0.650 4.990 4.340 0.000 0.000 0.270 194 L C -2.037 174.983 176.870 0.251 0.000 1.018 194 L CA -2.083 52.913 54.840 0.260 0.000 0.811 194 L CB 0.714 42.844 42.059 0.119 0.000 1.271 194 L HN 0.479 nan 8.230 nan 0.000 0.443 195 P HA 0.133 nan 4.420 nan 0.000 0.274 195 P C -1.083 176.257 177.300 0.067 0.000 1.256 195 P CA -0.389 62.706 63.100 -0.008 0.000 0.795 195 P CB 0.595 32.119 31.700 -0.294 0.000 1.038 196 N N 1.137 119.882 118.700 0.074 0.000 2.776 196 N HA 0.199 4.940 4.740 0.000 0.000 0.245 196 N C -1.964 173.544 175.510 -0.004 0.000 1.121 196 N CA -2.153 50.963 53.050 0.109 0.000 0.852 196 N CB 0.402 38.974 38.487 0.142 0.000 1.142 196 N HN 0.179 nan 8.380 nan 0.000 0.514 197 P HA 0.169 nan 4.420 nan 0.000 0.257 197 P C 0.079 177.083 177.300 -0.493 0.000 1.325 197 P CA 0.116 62.969 63.100 -0.411 0.000 0.850 197 P CB -0.263 31.072 31.700 -0.609 0.000 1.324 198 W N -0.482 120.830 121.300 0.021 0.000 3.127 198 W HA 0.185 4.845 4.660 0.000 0.000 0.344 198 W C 0.461 176.990 176.519 0.017 0.000 1.151 198 W CA -0.452 56.903 57.345 0.017 0.000 1.765 198 W CB 0.340 29.815 29.460 0.025 0.000 1.085 198 W HN -0.130 nan 8.180 nan 0.000 0.596 199 D N 1.305 121.808 120.400 0.172 0.000 2.352 199 D HA 0.090 4.730 4.640 0.000 0.000 0.245 199 D C 0.940 177.290 176.300 0.083 0.000 1.224 199 D CA 0.273 54.346 54.000 0.122 0.000 0.879 199 D CB 0.838 41.691 40.800 0.088 0.000 1.057 199 D HN -0.087 nan 8.370 nan 0.000 0.491 200 R N 2.219 122.772 120.500 0.089 0.000 2.427 200 R HA 0.050 4.390 4.340 0.000 0.000 0.262 200 R C 1.621 177.950 176.300 0.048 0.000 0.943 200 R CA -0.008 56.130 56.100 0.064 0.000 1.081 200 R CB -0.195 30.151 30.300 0.076 0.000 1.166 200 R HN 0.401 nan 8.270 nan 0.000 0.534 201 S N -0.144 115.584 115.700 0.047 0.000 2.383 201 S HA -0.039 4.431 4.470 0.000 0.000 0.227 201 S C 1.253 175.870 174.600 0.028 0.000 1.026 201 S CA 1.012 59.234 58.200 0.036 0.000 0.981 201 S CB -0.075 63.147 63.200 0.035 0.000 0.818 201 S HN 0.325 nan 8.310 nan 0.000 0.472 202 K N 0.000 120.416 120.400 0.027 0.000 2.780 202 K HA 0.000 4.320 4.320 0.000 0.000 0.191 202 K CA 0.000 56.300 56.287 0.022 0.000 0.838 202 K CB 0.000 32.513 32.500 0.021 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543