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 1csb_1_B DATA FIRST_RESID 50 DATA SEQUENCE VSVEVSAEDL LTccGSMcGD GCNGGYPAEA WNFWTRKGLV SGGLYESHVG DATA SEQUENCE cRPYSIPPcE HHVNGSRPPc TGEGDTPKcS KIcEPGYSPT YKQDKHYGYN DATA SEQUENCE SYSVSNSEKD IMAEIYKNGP VEGAFSVYSD FLLYKSGVYQ HVTGEMMGGH DATA SEQUENCE AIRILGWGVE NGTPYWLVAN SWNTDWGDNG FFKILRGQDH CGIESEVVAG DATA SEQUENCE IPRTD 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 50 V HA 0.000 nan 4.120 nan 0.000 0.244 50 V C 0.000 176.105 176.094 0.019 0.000 1.182 50 V CA 0.000 62.312 62.300 0.020 0.000 1.235 50 V CB 0.000 31.838 31.823 0.025 0.000 1.184 51 S N 3.031 118.738 115.700 0.012 0.000 2.776 51 S HA 0.618 5.093 4.470 0.007 0.000 0.292 51 S C -0.721 173.871 174.600 -0.013 0.000 1.187 51 S CA -0.124 58.078 58.200 0.004 0.000 0.834 51 S CB 1.745 64.941 63.200 -0.005 0.000 1.199 51 S HN 1.673 nan 8.310 nan 0.000 0.514 52 V N 1.916 121.803 119.914 -0.045 0.000 2.493 52 V HA 0.155 4.279 4.120 0.007 0.000 0.292 52 V C 0.139 176.161 176.094 -0.120 0.000 1.016 52 V CA 0.482 62.727 62.300 -0.092 0.000 1.097 52 V CB 0.324 31.993 31.823 -0.257 0.000 0.947 52 V HN 0.834 nan 8.190 nan 0.000 0.479 53 E N 5.703 125.854 120.200 -0.082 0.000 2.089 53 E HA 0.368 4.723 4.350 0.007 0.000 0.284 53 E C -0.710 175.817 176.600 -0.122 0.000 1.023 53 E CA -0.665 55.679 56.400 -0.093 0.000 0.819 53 E CB 1.337 31.006 29.700 -0.053 0.000 1.076 53 E HN 0.692 nan 8.360 nan 0.000 0.396 54 V N 4.114 123.924 119.914 -0.173 0.000 2.555 54 V HA -0.003 4.121 4.120 0.007 0.000 0.286 54 V C 0.576 176.576 176.094 -0.158 0.000 1.044 54 V CA -0.238 61.947 62.300 -0.191 0.000 1.026 54 V CB 1.315 32.961 31.823 -0.294 0.000 0.981 54 V HN 0.682 nan 8.190 nan 0.000 0.480 55 S N 4.393 120.024 115.700 -0.115 0.000 2.457 55 S HA 0.265 4.739 4.470 0.007 0.000 0.294 55 S C 1.355 175.910 174.600 -0.076 0.000 1.201 55 S CA -0.106 58.049 58.200 -0.075 0.000 1.112 55 S CB 0.553 63.728 63.200 -0.042 0.000 1.018 55 S HN 0.964 nan 8.310 nan 0.000 0.511 56 A N 4.734 127.501 122.820 -0.089 0.000 1.902 56 A HA -0.084 4.241 4.320 0.007 0.000 0.217 56 A C 1.975 179.576 177.584 0.029 0.000 1.181 56 A CA 1.879 53.852 52.037 -0.106 0.000 0.623 56 A CB -0.876 17.972 19.000 -0.254 0.000 0.818 56 A HN 0.858 nan 8.150 nan 0.000 0.443 57 E N 0.336 120.626 120.200 0.150 0.000 2.033 57 E HA -0.265 4.090 4.350 0.007 0.000 0.199 57 E C 1.694 178.334 176.600 0.067 0.000 1.011 57 E CA 1.888 58.385 56.400 0.161 0.000 0.815 57 E CB -0.393 29.389 29.700 0.137 0.000 0.755 57 E HN 0.547 nan 8.360 nan 0.000 0.451 58 D N -0.933 119.503 120.400 0.060 0.000 2.116 58 D HA -0.188 4.457 4.640 0.007 0.000 0.193 58 D C 1.912 178.235 176.300 0.038 0.000 0.998 58 D CA 1.461 55.513 54.000 0.087 0.000 0.836 58 D CB -0.272 40.587 40.800 0.098 0.000 0.951 58 D HN 0.275 nan 8.370 nan 0.000 0.449 59 L N -0.040 121.171 121.223 -0.021 0.000 2.023 59 L HA 0.019 4.364 4.340 0.007 0.000 0.205 59 L C 2.161 178.921 176.870 -0.184 0.000 1.073 59 L CA 1.437 56.202 54.840 -0.125 0.000 0.745 59 L CB -1.167 40.818 42.059 -0.123 0.000 0.900 59 L HN 0.204 nan 8.230 nan 0.000 0.435 60 L N -0.186 120.979 121.223 -0.097 0.000 2.081 60 L HA -0.194 4.150 4.340 0.007 0.000 0.212 60 L C 2.367 179.186 176.870 -0.086 0.000 1.080 60 L CA 2.663 57.457 54.840 -0.076 0.000 0.754 60 L CB -0.989 41.079 42.059 0.015 0.000 0.893 60 L HN 0.678 nan 8.230 nan 0.000 0.433 61 T N -5.867 108.648 114.554 -0.065 0.000 3.044 61 T HA -0.023 4.331 4.350 0.007 0.000 0.255 61 T C 1.619 176.275 174.700 -0.072 0.000 1.073 61 T CA 0.769 62.835 62.100 -0.057 0.000 1.125 61 T CB -0.913 67.939 68.868 -0.026 0.000 0.908 61 T HN 0.386 nan 8.240 nan 0.000 0.480 62 c N 0.420 118.961 118.600 -0.099 0.000 3.070 62 c HA 0.435 5.009 4.570 0.007 0.000 0.280 62 c C 2.845 176.758 174.090 -0.294 0.000 1.264 62 c CA -0.878 55.401 56.329 -0.083 0.000 1.690 62 c CB -1.523 41.044 42.510 0.095 0.000 2.049 62 c HN 0.778 nan 8.230 nan 0.000 0.636 63 c N 1.174 119.435 118.600 -0.565 0.000 2.473 63 c HA 0.389 4.963 4.570 0.007 0.000 0.279 63 c C 1.844 175.750 174.090 -0.307 0.000 1.250 63 c CA 2.073 57.897 56.329 -0.843 0.000 1.713 63 c CB -1.356 40.715 42.510 -0.731 0.000 2.066 63 c HN 0.810 nan 8.230 nan 0.000 0.474 64 G N -0.497 108.192 108.800 -0.185 0.000 2.568 64 G HA2 -0.216 3.749 3.960 0.007 0.000 0.222 64 G HA3 -0.216 3.749 3.960 0.007 0.000 0.222 64 G C 0.765 175.642 174.900 -0.039 0.000 1.321 64 G CA 0.304 45.357 45.100 -0.078 0.000 0.893 64 G HN 0.706 nan 8.290 nan 0.000 0.569 65 S N -0.288 115.413 115.700 0.002 0.000 2.381 65 S HA -0.328 4.146 4.470 0.007 0.000 0.230 65 S C 2.374 177.024 174.600 0.083 0.000 1.052 65 S CA 2.645 60.867 58.200 0.037 0.000 1.068 65 S CB -0.415 62.812 63.200 0.044 0.000 0.918 65 S HN 0.729 nan 8.310 nan 0.000 0.448 66 M N 0.653 120.303 119.600 0.083 0.000 2.089 66 M HA -0.210 4.274 4.480 0.007 0.000 0.257 66 M C 1.764 178.176 176.300 0.186 0.000 1.071 66 M CA 1.763 57.137 55.300 0.124 0.000 1.096 66 M CB -0.509 32.167 32.600 0.128 0.000 1.330 66 M HN 0.409 nan 8.290 nan 0.000 0.403 67 c N 0.731 119.390 118.600 0.098 0.000 2.539 67 c HA 0.349 4.923 4.570 0.007 0.000 0.268 67 c C 1.471 175.532 174.090 -0.049 0.000 1.395 67 c CA 0.425 56.799 56.329 0.076 0.000 1.757 67 c CB -1.271 41.197 42.510 -0.071 0.000 1.851 67 c HN 0.911 nan 8.230 nan 0.000 0.545 68 G N 0.384 109.148 108.800 -0.059 0.000 2.250 68 G HA2 -0.062 3.902 3.960 0.007 0.000 0.189 68 G HA3 -0.062 3.902 3.960 0.007 0.000 0.189 68 G C -1.239 173.569 174.900 -0.153 0.000 1.298 68 G CA 0.180 45.107 45.100 -0.288 0.000 1.246 68 G HN 0.129 nan 8.290 nan 0.000 0.513 69 D N 0.919 121.209 120.400 -0.184 0.000 2.943 69 D HA 0.545 5.189 4.640 0.007 0.000 0.347 69 D C 1.386 177.623 176.300 -0.105 0.000 1.305 69 D CA 1.617 55.550 54.000 -0.112 0.000 0.870 69 D CB -0.131 40.614 40.800 -0.091 0.000 1.081 69 D HN 1.507 nan 8.370 nan 0.000 0.492 70 G N 0.650 109.385 108.800 -0.108 0.000 2.700 70 G HA2 -0.453 3.511 3.960 0.007 0.000 0.350 70 G HA3 -0.453 3.511 3.960 0.007 0.000 0.350 70 G C 1.617 176.473 174.900 -0.073 0.000 1.250 70 G CA 0.646 45.693 45.100 -0.088 0.000 0.978 70 G HN 0.509 nan 8.290 nan 0.000 0.551 71 C N 1.363 120.631 119.300 -0.052 0.000 2.460 71 C HA 0.135 4.599 4.460 0.007 0.000 0.291 71 C C 1.866 176.828 174.990 -0.045 0.000 1.493 71 C CA 1.003 59.999 59.018 -0.036 0.000 1.748 71 C CB -1.386 26.334 27.740 -0.033 0.000 1.656 71 C HN 0.592 nan 8.230 nan 0.000 0.576 72 N N 0.266 118.927 118.700 -0.064 0.000 2.338 72 N HA 0.280 5.024 4.740 0.007 0.000 0.251 72 N C 0.150 175.605 175.510 -0.093 0.000 1.199 72 N CA 0.682 53.692 53.050 -0.067 0.000 0.879 72 N CB 0.565 39.016 38.487 -0.060 0.000 1.159 72 N HN 0.562 nan 8.380 nan 0.000 0.514 73 G N -1.116 107.616 108.800 -0.113 0.000 2.525 73 G HA2 0.297 4.261 3.960 0.007 0.000 0.685 73 G HA3 0.297 4.261 3.960 0.007 0.000 0.685 73 G C -0.657 174.079 174.900 -0.273 0.000 1.285 73 G CA -0.544 44.456 45.100 -0.167 0.000 0.849 73 G HN 0.381 nan 8.290 nan 0.000 0.653 74 G N -0.897 107.693 108.800 -0.350 0.000 2.550 74 G HA2 0.719 4.683 3.960 0.007 0.000 0.293 74 G HA3 0.719 4.683 3.960 0.007 0.000 0.293 74 G C -1.922 172.695 174.900 -0.470 0.000 1.402 74 G CA -0.671 44.128 45.100 -0.503 0.000 0.784 74 G HN 1.108 nan 8.290 nan 0.000 0.482 75 Y N 0.323 120.619 120.300 -0.006 0.000 2.356 75 Y HA 0.435 4.989 4.550 0.007 0.000 0.334 75 Y C -1.706 174.220 175.900 0.043 0.000 0.958 75 Y CA -2.560 55.548 58.100 0.015 0.000 1.196 75 Y CB 2.102 40.575 38.460 0.021 0.000 1.137 75 Y HN 0.268 nan 8.280 nan 0.000 0.485 76 P HA -0.202 nan 4.420 nan 0.000 0.217 76 P C 1.399 178.908 177.300 0.349 0.000 1.150 76 P CA 2.167 65.400 63.100 0.221 0.000 0.832 76 P CB 0.378 32.193 31.700 0.191 0.000 0.787 77 A N 0.113 123.080 122.820 0.245 0.000 1.940 77 A HA -0.224 4.101 4.320 0.007 0.000 0.219 77 A C 2.153 179.883 177.584 0.244 0.000 1.176 77 A CA 1.601 53.757 52.037 0.199 0.000 0.631 77 A CB -1.040 18.016 19.000 0.093 0.000 0.814 77 A HN 0.088 nan 8.150 nan 0.000 0.446 78 E N -0.130 120.209 120.200 0.232 0.000 2.152 78 E HA -0.048 4.306 4.350 0.007 0.000 0.192 78 E C 2.320 179.065 176.600 0.243 0.000 0.983 78 E CA 1.080 57.613 56.400 0.222 0.000 0.818 78 E CB -0.595 29.247 29.700 0.238 0.000 0.758 78 E HN 0.584 nan 8.360 nan 0.000 0.467 79 A N 0.464 123.413 122.820 0.215 0.000 1.877 79 A HA -0.163 4.162 4.320 0.007 0.000 0.216 79 A C 2.020 179.717 177.584 0.189 0.000 1.186 79 A CA 1.246 53.357 52.037 0.124 0.000 0.620 79 A CB -1.130 17.864 19.000 -0.010 0.000 0.822 79 A HN 0.281 nan 8.150 nan 0.000 0.443 80 W N 0.129 121.520 121.300 0.151 0.000 2.363 80 W HA -0.141 4.523 4.660 0.007 0.000 0.296 80 W C 2.255 178.946 176.519 0.287 0.000 1.212 80 W CA 1.368 58.849 57.345 0.228 0.000 1.260 80 W CB -0.325 29.207 29.460 0.121 0.000 1.131 80 W HN 0.473 nan 8.180 nan 0.000 0.530 81 N N -0.014 118.934 118.700 0.413 0.000 2.188 81 N HA -0.214 4.530 4.740 0.007 0.000 0.184 81 N C 1.555 177.225 175.510 0.267 0.000 1.018 81 N CA 1.371 54.586 53.050 0.275 0.000 0.858 81 N CB -0.811 37.798 38.487 0.204 0.000 0.989 81 N HN 0.142 nan 8.380 nan 0.000 0.426 82 F N -0.277 119.768 119.950 0.158 0.000 2.134 82 F HA -0.104 4.427 4.527 0.008 0.000 0.299 82 F C 2.053 177.945 175.800 0.153 0.000 1.097 82 F CA 1.463 59.537 58.000 0.123 0.000 1.264 82 F CB -0.577 38.477 39.000 0.090 0.000 1.001 82 F HN 0.183 nan 8.300 nan 0.000 0.479 83 W N 1.615 122.965 121.300 0.083 0.000 2.338 83 W HA -0.205 4.457 4.660 0.004 0.000 0.304 83 W C 2.254 178.746 176.519 -0.044 0.000 1.212 83 W CA 2.667 59.982 57.345 -0.050 0.000 1.264 83 W CB -1.032 28.397 29.460 -0.052 0.000 1.142 83 W HN -0.051 nan 8.180 nan 0.000 0.512 84 T N 0.383 114.873 114.554 -0.106 0.000 2.737 84 T HA -0.177 4.178 4.350 0.007 0.000 0.265 84 T C 1.868 176.508 174.700 -0.099 0.000 1.038 84 T CA 1.880 63.834 62.100 -0.244 0.000 1.144 84 T CB -0.285 68.501 68.868 -0.138 0.000 0.866 84 T HN 0.093 nan 8.240 nan 0.000 0.434 85 R N 0.637 121.087 120.500 -0.083 0.000 2.056 85 R HA 0.034 4.378 4.340 0.007 0.000 0.227 85 R C 2.164 178.408 176.300 -0.094 0.000 1.149 85 R CA 1.107 57.158 56.100 -0.082 0.000 0.937 85 R CB 0.103 30.357 30.300 -0.078 0.000 0.835 85 R HN 0.036 nan 8.270 nan 0.000 0.430 86 K N -0.628 119.514 120.400 -0.431 0.000 2.356 86 K HA 0.233 4.558 4.320 0.007 0.000 0.195 86 K C 0.594 176.836 176.600 -0.597 0.000 1.037 86 K CA 0.806 56.769 56.287 -0.541 0.000 1.014 86 K CB 0.530 32.326 32.500 -1.172 0.000 0.815 86 K HN 0.436 nan 8.250 nan 0.000 0.507 87 G N 1.196 109.602 108.800 -0.656 0.000 2.829 87 G HA2 -0.227 3.738 3.960 0.007 0.000 0.628 87 G HA3 -0.227 3.738 3.960 0.007 0.000 0.628 87 G C -0.921 173.789 174.900 -0.317 0.000 1.412 87 G CA -0.647 43.965 45.100 -0.814 0.000 0.864 87 G HN 0.119 nan 8.290 nan 0.000 0.544 88 L N -0.568 120.564 121.223 -0.152 0.000 2.445 88 L HA 0.694 5.038 4.340 0.007 0.000 0.262 88 L C 0.860 177.690 176.870 -0.067 0.000 0.974 88 L CA -1.244 53.566 54.840 -0.049 0.000 0.822 88 L CB 2.006 44.074 42.059 0.014 0.000 1.339 88 L HN 1.091 nan 8.230 nan 0.000 0.409 89 V N -0.879 118.954 119.914 -0.136 0.000 3.369 89 V HA 0.667 4.791 4.120 0.007 0.000 0.309 89 V C 0.553 176.628 176.094 -0.032 0.000 1.069 89 V CA -0.438 61.790 62.300 -0.119 0.000 1.042 89 V CB 1.565 33.212 31.823 -0.294 0.000 1.192 89 V HN 0.903 nan 8.190 nan 0.000 0.447 90 S N -0.037 115.643 115.700 -0.033 0.000 2.614 90 S HA 0.800 5.274 4.470 0.007 0.000 0.265 90 S C 0.230 174.749 174.600 -0.136 0.000 1.303 90 S CA 0.059 58.219 58.200 -0.067 0.000 1.000 90 S CB 0.823 64.002 63.200 -0.035 0.000 0.935 90 S HN 2.464 nan 8.310 nan 0.000 0.551 91 G N -0.372 108.362 108.800 -0.110 0.000 2.093 91 G HA2 0.510 4.475 3.960 0.007 0.000 0.298 91 G HA3 0.510 4.475 3.960 0.007 0.000 0.298 91 G C -0.256 174.613 174.900 -0.051 0.000 1.713 91 G CA -0.387 44.657 45.100 -0.094 0.000 0.907 91 G HN 0.985 nan 8.290 nan 0.000 0.702 92 G N 0.046 108.828 108.800 -0.031 0.000 2.574 92 G HA2 0.671 4.635 3.960 0.007 0.000 0.248 92 G HA3 0.671 4.635 3.960 0.007 0.000 0.248 92 G C 0.511 175.436 174.900 0.042 0.000 1.422 92 G CA -0.999 44.101 45.100 -0.000 0.000 1.051 92 G HN 0.765 nan 8.290 nan 0.000 0.560 93 L N -0.948 120.312 121.223 0.061 0.000 2.475 93 L HA 0.216 4.561 4.340 0.007 0.000 0.253 93 L C 0.293 177.267 176.870 0.174 0.000 1.198 93 L CA -0.854 54.061 54.840 0.125 0.000 0.814 93 L CB 0.419 42.542 42.059 0.107 0.000 1.134 93 L HN 0.486 nan 8.230 nan 0.000 0.478 94 Y N 1.479 121.866 120.300 0.145 0.000 2.805 94 Y HA -0.144 4.411 4.550 0.008 0.000 0.331 94 Y C 0.945 176.894 175.900 0.081 0.000 1.241 94 Y CA 0.588 58.755 58.100 0.112 0.000 1.546 94 Y CB 0.013 38.545 38.460 0.121 0.000 1.248 94 Y HN 0.666 nan 8.280 nan 0.000 0.559 95 E N 1.748 121.536 120.200 -0.685 0.000 3.170 95 E HA -0.289 4.065 4.350 0.007 0.000 0.284 95 E C 1.159 177.731 176.600 -0.047 0.000 0.967 95 E CA 1.318 57.443 56.400 -0.459 0.000 0.919 95 E CB -1.570 27.773 29.700 -0.596 0.000 1.469 95 E HN 0.671 nan 8.360 nan 0.000 0.444 96 S N -1.291 114.402 115.700 -0.011 0.000 2.446 96 S HA -0.084 4.391 4.470 0.007 0.000 0.225 96 S C 1.002 175.701 174.600 0.166 0.000 1.016 96 S CA 0.863 59.105 58.200 0.070 0.000 0.943 96 S CB -0.257 62.973 63.200 0.051 0.000 0.786 96 S HN 0.518 nan 8.310 nan 0.000 0.508 97 H N -0.055 118.994 119.070 -0.036 0.000 2.958 97 H HA -0.120 4.440 4.556 0.006 0.000 0.274 97 H C 0.068 175.413 175.328 0.028 0.000 1.184 97 H CA 0.785 56.828 56.048 -0.007 0.000 1.143 97 H CB -2.250 27.511 29.762 -0.001 0.000 1.297 97 H HN 0.627 nan 8.280 nan 0.000 0.356 98 V N -1.650 118.305 119.914 0.068 0.000 2.427 98 V HA 0.810 4.934 4.120 0.007 0.000 0.286 98 V C 0.743 176.826 176.094 -0.019 0.000 1.034 98 V CA 0.781 63.123 62.300 0.070 0.000 0.893 98 V CB 1.649 33.514 31.823 0.070 0.000 0.982 98 V HN 0.786 nan 8.190 nan 0.000 0.452 99 G N 2.768 111.537 108.800 -0.051 0.000 2.631 99 G HA2 -0.176 3.789 3.960 0.007 0.000 0.504 99 G HA3 -0.176 3.789 3.960 0.007 0.000 0.504 99 G C 0.517 174.904 174.900 -0.856 0.000 1.306 99 G CA 0.129 45.022 45.100 -0.345 0.000 0.897 99 G HN 1.881 nan 8.290 nan 0.000 0.520 100 c N -0.227 117.841 118.600 -0.887 0.000 2.522 100 c HA 0.458 5.032 4.570 0.007 0.000 0.280 100 c C 1.329 175.264 174.090 -0.258 0.000 1.303 100 c CA 1.406 57.309 56.329 -0.710 0.000 1.709 100 c CB -0.852 41.416 42.510 -0.403 0.000 2.071 100 c HN 0.590 nan 8.230 nan 0.000 0.492 101 R N 0.723 121.125 120.500 -0.163 0.000 2.513 101 R HA 0.331 4.676 4.340 0.007 0.000 0.283 101 R C -2.857 173.415 176.300 -0.045 0.000 1.535 101 R CA -1.359 54.703 56.100 -0.063 0.000 1.315 101 R CB 1.194 31.511 30.300 0.028 0.000 1.163 101 R HN 0.331 nan 8.270 nan 0.000 0.573 102 P HA -0.096 nan 4.420 nan 0.000 0.270 102 P C -0.729 176.623 177.300 0.087 0.000 1.223 102 P CA -0.286 62.807 63.100 -0.011 0.000 0.785 102 P CB 0.420 32.069 31.700 -0.085 0.000 0.923 103 Y N 1.359 121.663 120.300 0.008 0.000 2.610 103 Y HA 0.041 4.595 4.550 0.007 0.000 0.332 103 Y C 1.575 177.568 175.900 0.155 0.000 1.201 103 Y CA 0.541 58.676 58.100 0.059 0.000 1.465 103 Y CB 0.329 38.835 38.460 0.076 0.000 1.283 103 Y HN 0.356 nan 8.280 nan 0.000 0.563 104 S N 3.626 119.148 115.700 -0.297 0.000 2.523 104 S HA 0.286 4.760 4.470 0.007 0.000 0.217 104 S C 0.084 174.560 174.600 -0.205 0.000 0.996 104 S CA -0.201 57.944 58.200 -0.092 0.000 0.921 104 S CB -0.261 62.872 63.200 -0.112 0.000 0.829 104 S HN 0.468 nan 8.310 nan 0.000 0.495 105 I N 4.481 124.630 120.570 -0.701 0.000 2.304 105 I HA 0.357 4.531 4.170 0.007 0.000 0.291 105 I C -2.241 173.490 176.117 -0.644 0.000 1.018 105 I CA -2.612 58.332 61.300 -0.594 0.000 1.260 105 I CB 1.285 38.962 38.000 -0.538 0.000 1.390 105 I HN 0.055 nan 8.210 nan 0.000 0.475 106 P HA 0.090 nan 4.420 nan 0.000 0.268 106 P C -2.497 174.541 177.300 -0.437 0.000 1.208 106 P CA -0.826 61.495 63.100 -1.299 0.000 0.777 106 P CB -0.327 30.796 31.700 -0.962 0.000 0.875 107 P HA 0.217 nan 4.420 nan 0.000 0.277 107 P C -0.510 176.739 177.300 -0.085 0.000 1.271 107 P CA -0.123 62.965 63.100 -0.020 0.000 0.795 107 P CB 0.678 32.432 31.700 0.091 0.000 1.101 108 c N -3.136 115.410 118.600 -0.090 0.000 3.295 108 c HA 0.473 5.047 4.570 0.007 0.000 0.341 108 c C -0.801 173.174 174.090 -0.192 0.000 1.418 108 c CA -0.905 55.311 56.329 -0.187 0.000 1.240 108 c CB 1.060 43.381 42.510 -0.316 0.000 1.562 108 c HN 0.439 nan 8.230 nan 0.000 0.457 109 E N 1.094 121.173 120.200 -0.202 0.000 2.105 109 E HA 0.235 4.589 4.350 0.007 0.000 0.285 109 E C -0.418 176.004 176.600 -0.296 0.000 1.055 109 E CA 0.171 56.496 56.400 -0.125 0.000 0.843 109 E CB 0.201 29.857 29.700 -0.072 0.000 1.067 109 E HN 0.634 nan 8.360 nan 0.000 0.398 110 H N 4.314 123.249 119.070 -0.224 0.000 2.914 110 H HA 0.088 4.649 4.556 0.007 0.000 0.264 110 H C 0.133 175.277 175.328 -0.308 0.000 1.433 110 H CA -0.148 55.574 56.048 -0.544 0.000 1.342 110 H CB -0.140 29.167 29.762 -0.759 0.000 1.582 110 H HN 0.606 nan 8.280 nan 0.000 0.525 111 H N -0.641 118.365 119.070 -0.107 0.000 2.992 111 H HA -0.157 4.404 4.556 0.007 0.000 0.266 111 H C 0.134 175.526 175.328 0.105 0.000 1.200 111 H CA 0.839 56.882 56.048 -0.009 0.000 1.135 111 H CB -2.022 27.740 29.762 -0.001 0.000 1.282 111 H HN 0.358 nan 8.280 nan 0.000 0.351 112 V N -1.195 118.825 119.914 0.178 0.000 3.141 112 V HA 0.483 4.607 4.120 0.007 0.000 0.312 112 V C 0.395 176.537 176.094 0.080 0.000 1.157 112 V CA -1.027 61.369 62.300 0.160 0.000 1.041 112 V CB 2.682 34.636 31.823 0.219 0.000 1.071 112 V HN 0.365 nan 8.190 nan 0.000 0.441 113 N N 0.534 119.272 118.700 0.063 0.000 2.408 113 N HA 0.734 5.478 4.740 0.007 0.000 0.280 113 N C -0.250 175.285 175.510 0.041 0.000 1.002 113 N CA -0.111 52.961 53.050 0.037 0.000 0.907 113 N CB 2.467 40.969 38.487 0.025 0.000 1.161 113 N HN 1.153 nan 8.380 nan 0.000 0.488 114 G N 0.177 108.995 108.800 0.031 0.000 2.782 114 G HA2 0.288 4.253 3.960 0.007 0.000 0.304 114 G HA3 0.288 4.253 3.960 0.007 0.000 0.304 114 G C -0.251 174.661 174.900 0.020 0.000 1.315 114 G CA -0.522 44.599 45.100 0.036 0.000 0.791 114 G HN 0.418 nan 8.290 nan 0.000 0.519 115 S N -0.791 114.923 115.700 0.024 0.000 2.486 115 S HA 0.177 4.651 4.470 0.007 0.000 0.220 115 S C 1.220 175.825 174.600 0.008 0.000 1.011 115 S CA -0.092 58.118 58.200 0.016 0.000 0.921 115 S CB 0.077 63.290 63.200 0.022 0.000 0.785 115 S HN 0.401 nan 8.310 nan 0.000 0.517 116 R N 2.371 122.876 120.500 0.009 0.000 2.641 116 R HA 0.178 4.522 4.340 0.007 0.000 0.269 116 R C -2.525 173.752 176.300 -0.037 0.000 1.074 116 R CA -1.651 54.446 56.100 -0.006 0.000 1.133 116 R CB 0.126 30.427 30.300 0.003 0.000 1.029 116 R HN 0.121 nan 8.270 nan 0.000 0.488 117 P HA 0.044 nan 4.420 nan 0.000 0.269 117 P C -2.583 174.645 177.300 -0.121 0.000 1.209 117 P CA -1.074 61.979 63.100 -0.078 0.000 0.776 117 P CB 0.211 31.863 31.700 -0.081 0.000 0.876 118 P HA 0.052 nan 4.420 nan 0.000 0.272 118 P C -0.266 176.880 177.300 -0.257 0.000 1.230 118 P CA -0.173 62.812 63.100 -0.193 0.000 0.788 118 P CB 0.540 32.144 31.700 -0.159 0.000 0.949 119 c N 1.552 119.921 118.600 -0.385 0.000 2.644 119 c HA 0.275 4.849 4.570 0.007 0.000 0.417 119 c C 1.452 175.359 174.090 -0.306 0.000 1.304 119 c CA 0.229 56.302 56.329 -0.428 0.000 2.035 119 c CB -0.458 41.632 42.510 -0.699 0.000 2.673 119 c HN 0.617 nan 8.230 nan 0.000 0.602 120 T N 0.468 114.881 114.554 -0.234 0.000 3.377 120 T HA 0.542 4.896 4.350 0.007 0.000 0.270 120 T C 0.748 175.363 174.700 -0.143 0.000 1.586 120 T CA 0.333 62.332 62.100 -0.169 0.000 1.487 120 T CB -0.048 68.740 68.868 -0.135 0.000 0.994 120 T HN 1.568 nan 8.240 nan 0.000 0.689 121 G N 2.467 111.176 108.800 -0.152 0.000 2.596 121 G HA2 -0.244 3.720 3.960 0.007 0.000 0.295 121 G HA3 -0.244 3.720 3.960 0.007 0.000 0.295 121 G C -0.592 174.252 174.900 -0.093 0.000 1.240 121 G CA 0.020 45.054 45.100 -0.110 0.000 0.985 121 G HN 0.764 nan 8.290 nan 0.000 0.555 122 E N 0.502 120.660 120.200 -0.070 0.000 2.165 122 E HA 0.554 4.908 4.350 0.007 0.000 0.266 122 E C 0.764 177.328 176.600 -0.061 0.000 0.889 122 E CA -0.089 56.277 56.400 -0.057 0.000 0.756 122 E CB 1.443 31.117 29.700 -0.043 0.000 1.131 122 E HN 0.795 nan 8.360 nan 0.000 0.411 123 G N 2.333 111.093 108.800 -0.065 0.000 2.714 123 G HA2 0.102 4.066 3.960 0.007 0.000 0.197 123 G HA3 0.102 4.066 3.960 0.007 0.000 0.197 123 G C -0.436 174.428 174.900 -0.061 0.000 1.449 123 G CA -0.507 44.552 45.100 -0.068 0.000 1.065 123 G HN 0.508 nan 8.290 nan 0.000 0.575 124 D N 0.788 121.149 120.400 -0.065 0.000 2.225 124 D HA 0.278 4.922 4.640 0.007 0.000 0.248 124 D C -0.230 176.031 176.300 -0.065 0.000 1.096 124 D CA 0.123 54.087 54.000 -0.060 0.000 0.863 124 D CB 1.202 41.968 40.800 -0.057 0.000 1.156 124 D HN 0.058 nan 8.370 nan 0.000 0.450 125 T N 3.363 117.883 114.554 -0.056 0.000 2.817 125 T HA 0.197 4.552 4.350 0.007 0.000 0.295 125 T C -1.947 172.716 174.700 -0.061 0.000 0.958 125 T CA -0.763 61.304 62.100 -0.056 0.000 1.157 125 T CB 0.450 69.287 68.868 -0.052 0.000 0.898 125 T HN 0.156 nan 8.240 nan 0.000 0.536 126 P HA 0.211 nan 4.420 nan 0.000 0.272 126 P C -0.317 176.949 177.300 -0.055 0.000 1.240 126 P CA -0.755 62.301 63.100 -0.073 0.000 0.791 126 P CB 0.541 32.183 31.700 -0.097 0.000 0.978 127 K N 0.224 120.595 120.400 -0.049 0.000 2.120 127 K HA 0.306 4.630 4.320 0.007 0.000 0.245 127 K C -0.329 176.248 176.600 -0.039 0.000 1.024 127 K CA -0.578 55.684 56.287 -0.042 0.000 0.906 127 K CB -0.282 32.194 32.500 -0.039 0.000 1.051 127 K HN 0.340 nan 8.250 nan 0.000 0.491 128 c N 1.958 120.537 118.600 -0.035 0.000 2.322 128 c HA 0.379 4.954 4.570 0.007 0.000 0.343 128 c C -0.584 173.473 174.090 -0.055 0.000 1.190 128 c CA -0.351 55.961 56.329 -0.029 0.000 1.704 128 c CB -1.868 40.633 42.510 -0.015 0.000 2.293 128 c HN 0.610 nan 8.230 nan 0.000 0.523 129 S N 5.977 121.635 115.700 -0.071 0.000 2.461 129 S HA 0.285 4.759 4.470 0.007 0.000 0.322 129 S C 0.023 174.466 174.600 -0.261 0.000 1.063 129 S CA -0.454 57.673 58.200 -0.123 0.000 1.120 129 S CB 0.743 63.890 63.200 -0.089 0.000 0.968 129 S HN 0.772 nan 8.310 nan 0.000 0.467 130 K N 2.908 123.069 120.400 -0.400 0.000 3.006 130 K HA 0.377 4.701 4.320 0.007 0.000 0.262 130 K C -0.482 175.572 176.600 -0.909 0.000 1.289 130 K CA 0.144 55.847 56.287 -0.974 0.000 1.245 130 K CB -0.274 31.841 32.500 -0.641 0.000 1.614 130 K HN 0.533 nan 8.250 nan 0.000 0.322 131 I N -0.742 119.500 120.570 -0.546 0.000 2.827 131 I HA 0.205 4.380 4.170 0.007 0.000 0.298 131 I C -0.760 175.360 176.117 0.005 0.000 1.235 131 I CA -0.826 60.368 61.300 -0.177 0.000 1.021 131 I CB 1.595 39.537 38.000 -0.097 0.000 1.259 131 I HN 0.197 nan 8.210 nan 0.000 0.427 132 c N 3.625 122.299 118.600 0.123 0.000 2.403 132 c HA 0.369 4.944 4.570 0.007 0.000 0.361 132 c C 0.091 174.220 174.090 0.066 0.000 1.274 132 c CA -0.435 55.965 56.329 0.118 0.000 2.433 132 c CB 0.651 43.279 42.510 0.196 0.000 2.323 132 c HN 0.791 nan 8.230 nan 0.000 0.614 133 E N 2.524 122.738 120.200 0.023 0.000 2.408 133 E HA 0.224 4.579 4.350 0.007 0.000 0.259 133 E C -2.468 174.186 176.600 0.091 0.000 1.110 133 E CA -0.695 55.714 56.400 0.015 0.000 0.929 133 E CB -0.069 29.594 29.700 -0.063 0.000 0.971 133 E HN 0.419 nan 8.360 nan 0.000 0.438 134 P HA 0.143 nan 4.420 nan 0.000 0.280 134 P C 0.427 177.806 177.300 0.131 0.000 1.244 134 P CA 0.399 63.557 63.100 0.097 0.000 0.784 134 P CB 1.111 32.853 31.700 0.071 0.000 0.913 135 G N 1.447 110.321 108.800 0.124 0.000 2.179 135 G HA2 -0.229 3.735 3.960 0.007 0.000 0.220 135 G HA3 -0.229 3.735 3.960 0.007 0.000 0.220 135 G C -0.548 174.440 174.900 0.147 0.000 0.990 135 G CA -0.260 44.911 45.100 0.119 0.000 0.646 135 G HN 0.594 nan 8.290 nan 0.000 0.517 136 Y N 1.595 121.926 120.300 0.051 0.000 2.429 136 Y HA 0.713 5.269 4.550 0.011 0.000 0.342 136 Y C -0.054 175.873 175.900 0.045 0.000 1.004 136 Y CA -0.335 57.794 58.100 0.048 0.000 1.075 136 Y CB 2.161 40.650 38.460 0.049 0.000 1.214 136 Y HN 0.150 nan 8.280 nan 0.000 0.455 137 S N 6.521 121.792 115.700 -0.715 0.000 2.569 137 S HA 0.553 5.027 4.470 0.007 0.000 0.280 137 S C -2.613 171.630 174.600 -0.595 0.000 1.111 137 S CA -1.138 56.833 58.200 -0.382 0.000 0.887 137 S CB 2.288 65.360 63.200 -0.214 0.000 1.095 137 S HN 0.623 nan 8.310 nan 0.000 0.476 138 P HA 0.293 nan 4.420 nan 0.000 0.344 138 P C -0.064 177.317 177.300 0.136 0.000 1.321 138 P CA -0.270 62.828 63.100 -0.002 0.000 0.773 138 P CB -0.409 31.298 31.700 0.011 0.000 1.723 139 T N -3.530 111.098 114.554 0.124 0.000 2.748 139 T HA -0.019 4.335 4.350 0.007 0.000 0.304 139 T C 1.164 175.991 174.700 0.213 0.000 1.041 139 T CA -0.046 62.157 62.100 0.172 0.000 1.033 139 T CB -0.345 68.602 68.868 0.132 0.000 0.995 139 T HN 0.371 nan 8.240 nan 0.000 0.536 140 Y N 1.449 121.801 120.300 0.087 0.000 2.128 140 Y HA -0.118 4.437 4.550 0.009 0.000 0.284 140 Y C 2.650 178.579 175.900 0.050 0.000 1.154 140 Y CA 2.326 60.463 58.100 0.062 0.000 1.149 140 Y CB -0.198 38.288 38.460 0.044 0.000 0.976 140 Y HN 0.736 nan 8.280 nan 0.000 0.505 141 K N 0.609 121.136 120.400 0.211 0.000 2.026 141 K HA -0.252 4.072 4.320 0.007 0.000 0.208 141 K C 1.805 178.427 176.600 0.038 0.000 1.048 141 K CA 2.267 58.622 56.287 0.113 0.000 0.929 141 K CB -0.395 32.192 32.500 0.145 0.000 0.713 141 K HN 0.576 nan 8.250 nan 0.000 0.439 142 Q N 0.123 119.952 119.800 0.048 0.000 2.167 142 Q HA -0.146 4.198 4.340 0.007 0.000 0.202 142 Q C 1.403 177.385 176.000 -0.029 0.000 0.970 142 Q CA 1.567 57.383 55.803 0.022 0.000 0.855 142 Q CB -0.084 28.677 28.738 0.038 0.000 0.911 142 Q HN 0.369 nan 8.270 nan 0.000 0.438 143 D N 0.272 120.650 120.400 -0.036 0.000 2.363 143 D HA -0.030 4.615 4.640 0.007 0.000 0.220 143 D C -0.119 176.022 176.300 -0.265 0.000 0.994 143 D CA 0.263 54.213 54.000 -0.083 0.000 0.890 143 D CB 0.316 41.145 40.800 0.048 0.000 0.906 143 D HN -0.127 nan 8.370 nan 0.000 0.530 144 K N 0.828 121.059 120.400 -0.281 0.000 2.382 144 K HA 0.069 4.393 4.320 0.007 0.000 0.275 144 K C -0.293 176.079 176.600 -0.381 0.000 1.009 144 K CA 0.256 56.327 56.287 -0.360 0.000 0.970 144 K CB 0.563 32.825 32.500 -0.397 0.000 0.934 144 K HN 0.343 nan 8.250 nan 0.000 0.479 145 H N 2.932 121.890 119.070 -0.186 0.000 2.646 145 H HA 0.205 4.764 4.556 0.004 0.000 0.328 145 H C -0.707 174.622 175.328 0.003 0.000 0.998 145 H CA -0.551 55.527 56.048 0.050 0.000 1.225 145 H CB 0.724 30.574 29.762 0.147 0.000 1.457 145 H HN 0.387 nan 8.280 nan 0.000 0.505 146 Y N 0.483 120.836 120.300 0.090 0.000 2.376 146 Y HA 0.420 4.973 4.550 0.005 0.000 0.325 146 Y C 1.189 176.669 175.900 -0.700 0.000 1.199 146 Y CA -0.771 57.166 58.100 -0.271 0.000 1.206 146 Y CB 1.285 39.608 38.460 -0.229 0.000 1.229 146 Y HN 0.653 nan 8.280 nan 0.000 0.480 147 G N 0.253 108.145 108.800 -1.513 0.000 2.400 147 G HA2 0.184 4.148 3.960 0.007 0.000 0.301 147 G HA3 0.184 4.148 3.960 0.007 0.000 0.301 147 G C -0.211 174.286 174.900 -0.672 0.000 1.154 147 G CA -0.362 43.546 45.100 -1.986 0.000 0.852 147 G HN 0.812 nan 8.290 nan 0.000 0.511 148 Y N 2.267 122.305 120.300 -0.437 0.000 2.243 148 Y HA 0.049 4.604 4.550 0.008 0.000 0.293 148 Y C 0.685 176.523 175.900 -0.104 0.000 1.124 148 Y CA 1.339 59.333 58.100 -0.176 0.000 1.159 148 Y CB 0.283 38.706 38.460 -0.062 0.000 1.008 148 Y HN 0.656 nan 8.280 nan 0.000 0.527 149 N N -0.719 117.805 118.700 -0.293 0.000 2.927 149 N HA 0.339 5.084 4.740 0.007 0.000 0.248 149 N C -1.763 173.746 175.510 -0.003 0.000 1.443 149 N CA -0.148 52.765 53.050 -0.229 0.000 0.870 149 N CB 1.260 39.559 38.487 -0.312 0.000 1.444 149 N HN 0.117 nan 8.380 nan 0.000 0.519 150 S N -1.337 114.372 115.700 0.014 0.000 2.569 150 S HA 0.867 5.342 4.470 0.007 0.000 0.280 150 S C -1.565 172.983 174.600 -0.088 0.000 1.111 150 S CA -0.795 57.348 58.200 -0.096 0.000 0.887 150 S CB 1.200 64.475 63.200 0.125 0.000 1.095 150 S HN 0.961 nan 8.310 nan 0.000 0.476 151 Y N -1.537 118.716 120.300 -0.078 0.000 2.604 151 Y HA 0.736 5.290 4.550 0.007 0.000 0.331 151 Y C -0.424 175.393 175.900 -0.139 0.000 1.158 151 Y CA -1.123 56.926 58.100 -0.085 0.000 1.056 151 Y CB 0.284 38.708 38.460 -0.061 0.000 1.330 151 Y HN 0.861 nan 8.280 nan 0.000 0.457 152 S N 0.644 116.397 115.700 0.088 0.000 2.603 152 S HA 0.710 5.184 4.470 0.007 0.000 0.268 152 S C -0.578 174.082 174.600 0.100 0.000 1.317 152 S CA -0.630 57.578 58.200 0.014 0.000 1.012 152 S CB 1.553 64.754 63.200 0.003 0.000 0.926 152 S HN 0.684 nan 8.310 nan 0.000 0.539 153 V N 1.831 121.762 119.914 0.028 0.000 2.513 153 V HA 0.478 4.603 4.120 0.007 0.000 0.299 153 V C 0.651 176.743 176.094 -0.003 0.000 1.035 153 V CA -0.735 61.586 62.300 0.035 0.000 0.889 153 V CB 1.703 33.528 31.823 0.003 0.000 0.988 153 V HN 1.094 nan 8.190 nan 0.000 0.440 154 S N 3.402 119.100 115.700 -0.003 0.000 2.563 154 S HA -0.047 4.428 4.470 0.007 0.000 0.284 154 S C 0.765 175.361 174.600 -0.007 0.000 1.331 154 S CA 0.028 58.224 58.200 -0.006 0.000 1.047 154 S CB -0.181 63.013 63.200 -0.009 0.000 0.859 154 S HN 0.884 nan 8.310 nan 0.000 0.514 155 N N 2.548 121.249 118.700 0.002 0.000 3.210 155 N HA 0.091 4.836 4.740 0.007 0.000 0.314 155 N C -1.098 174.429 175.510 0.029 0.000 1.291 155 N CA -0.300 52.759 53.050 0.015 0.000 1.202 155 N CB -0.175 38.324 38.487 0.020 0.000 1.475 155 N HN 0.350 nan 8.380 nan 0.000 0.554 156 S N 0.315 116.031 115.700 0.027 0.000 2.561 156 S HA 0.056 4.530 4.470 0.007 0.000 0.303 156 S C 0.842 175.481 174.600 0.064 0.000 1.110 156 S CA -0.887 57.332 58.200 0.031 0.000 1.034 156 S CB 1.689 64.890 63.200 0.001 0.000 1.010 156 S HN 0.561 nan 8.310 nan 0.000 0.482 157 E N 2.478 122.743 120.200 0.108 0.000 2.160 157 E HA -0.220 4.134 4.350 0.007 0.000 0.195 157 E C 1.378 178.010 176.600 0.054 0.000 0.991 157 E CA 1.179 57.711 56.400 0.221 0.000 0.810 157 E CB -0.108 29.646 29.700 0.091 0.000 0.742 157 E HN 0.306 nan 8.360 nan 0.000 0.466 158 K N 1.028 121.397 120.400 -0.053 0.000 2.057 158 K HA -0.127 4.197 4.320 0.007 0.000 0.207 158 K C 1.337 177.882 176.600 -0.091 0.000 1.049 158 K CA 1.888 58.102 56.287 -0.121 0.000 0.931 158 K CB -0.223 32.219 32.500 -0.098 0.000 0.714 158 K HN 0.185 nan 8.250 nan 0.000 0.440 159 D N -0.618 119.759 120.400 -0.040 0.000 2.194 159 D HA 0.001 4.646 4.640 0.007 0.000 0.204 159 D C 1.605 177.895 176.300 -0.016 0.000 0.964 159 D CA 0.843 54.827 54.000 -0.027 0.000 0.846 159 D CB 0.123 40.912 40.800 -0.018 0.000 0.962 159 D HN 0.179 nan 8.370 nan 0.000 0.490 160 I N -0.076 120.491 120.570 -0.006 0.000 2.286 160 I HA -0.198 3.976 4.170 0.007 0.000 0.245 160 I C 2.139 178.257 176.117 0.002 0.000 1.104 160 I CA 0.767 62.045 61.300 -0.038 0.000 1.397 160 I CB -0.261 37.631 38.000 -0.180 0.000 1.072 160 I HN -0.008 nan 8.210 nan 0.000 0.417 161 M N 0.822 120.392 119.600 -0.050 0.000 2.080 161 M HA -0.220 4.264 4.480 0.007 0.000 0.260 161 M C 2.604 178.835 176.300 -0.115 0.000 1.068 161 M CA 2.212 57.270 55.300 -0.403 0.000 1.109 161 M CB -0.550 31.468 32.600 -0.971 0.000 1.342 161 M HN 0.342 nan 8.290 nan 0.000 0.405 162 A N -0.049 122.729 122.820 -0.069 0.000 1.877 162 A HA -0.220 4.104 4.320 0.007 0.000 0.216 162 A C 1.938 179.631 177.584 0.181 0.000 1.186 162 A CA 2.118 54.184 52.037 0.047 0.000 0.620 162 A CB -0.745 18.256 19.000 0.000 0.000 0.822 162 A HN 0.458 nan 8.150 nan 0.000 0.443 163 E N 0.389 120.665 120.200 0.127 0.000 2.049 163 E HA -0.198 4.156 4.350 0.007 0.000 0.198 163 E C 1.671 178.395 176.600 0.208 0.000 1.007 163 E CA 1.888 58.377 56.400 0.149 0.000 0.809 163 E CB -0.489 29.274 29.700 0.105 0.000 0.749 163 E HN 0.626 nan 8.360 nan 0.000 0.450 164 I N -0.366 120.355 120.570 0.252 0.000 2.163 164 I HA -0.284 3.891 4.170 0.007 0.000 0.243 164 I C 2.241 178.573 176.117 0.359 0.000 1.085 164 I CA 1.598 63.084 61.300 0.311 0.000 1.347 164 I CB -0.445 37.827 38.000 0.454 0.000 1.044 164 I HN 0.216 nan 8.210 nan 0.000 0.408 165 Y N 1.653 122.147 120.300 0.322 0.000 2.165 165 Y HA -0.286 4.269 4.550 0.009 0.000 0.286 165 Y C 2.485 178.480 175.900 0.159 0.000 1.155 165 Y CA 1.782 60.043 58.100 0.268 0.000 1.164 165 Y CB -0.074 38.592 38.460 0.344 0.000 0.978 165 Y HN -0.008 nan 8.280 nan 0.000 0.513 166 K N -0.678 119.901 120.400 0.298 0.000 2.044 166 K HA -0.051 4.273 4.320 0.007 0.000 0.204 166 K C 1.276 177.938 176.600 0.103 0.000 1.049 166 K CA 1.310 57.692 56.287 0.158 0.000 0.945 166 K CB 0.013 32.621 32.500 0.180 0.000 0.724 166 K HN 0.316 nan 8.250 nan 0.000 0.440 167 N N -0.796 117.989 118.700 0.142 0.000 2.227 167 N HA 0.098 4.842 4.740 0.007 0.000 0.196 167 N C 0.365 175.955 175.510 0.133 0.000 1.142 167 N CA 0.738 53.872 53.050 0.141 0.000 0.887 167 N CB 1.829 40.427 38.487 0.185 0.000 1.022 167 N HN 0.250 nan 8.380 nan 0.000 0.500 168 G N 1.155 110.035 108.800 0.133 0.000 2.434 168 G HA2 -0.119 3.845 3.960 0.007 0.000 0.671 168 G HA3 -0.119 3.845 3.960 0.007 0.000 0.671 168 G C -3.108 171.870 174.900 0.130 0.000 1.280 168 G CA -1.146 44.026 45.100 0.118 0.000 0.975 168 G HN -0.104 nan 8.290 nan 0.000 0.510 169 P HA 0.393 nan 4.420 nan 0.000 0.266 169 P C 0.451 177.807 177.300 0.092 0.000 1.195 169 P CA 0.263 63.425 63.100 0.104 0.000 0.768 169 P CB 1.039 32.791 31.700 0.087 0.000 0.838 170 V N -0.196 119.745 119.914 0.046 0.000 3.103 170 V HA 0.621 4.745 4.120 0.007 0.000 0.318 170 V C -0.363 175.738 176.094 0.011 0.000 1.114 170 V CA -1.020 61.270 62.300 -0.016 0.000 1.020 170 V CB 1.942 33.704 31.823 -0.101 0.000 1.085 170 V HN 0.484 nan 8.190 nan 0.000 0.446 171 E N 0.317 120.530 120.200 0.021 0.000 2.191 171 E HA 0.735 5.089 4.350 0.007 0.000 0.274 171 E C -0.212 176.365 176.600 -0.039 0.000 0.948 171 E CA -0.190 56.251 56.400 0.069 0.000 0.802 171 E CB 1.746 31.634 29.700 0.313 0.000 1.137 171 E HN 1.238 nan 8.360 nan 0.000 0.397 172 G N 1.343 110.116 108.800 -0.044 0.000 2.866 172 G HA2 0.753 4.718 3.960 0.007 0.000 0.289 172 G HA3 0.753 4.718 3.960 0.007 0.000 0.289 172 G C -1.616 173.283 174.900 -0.001 0.000 1.396 172 G CA -0.360 44.705 45.100 -0.059 0.000 0.848 172 G HN 0.670 nan 8.290 nan 0.000 0.515 173 A N -0.909 121.932 122.820 0.034 0.000 2.515 173 A HA 0.921 5.246 4.320 0.007 0.000 0.298 173 A C -1.203 176.484 177.584 0.172 0.000 1.059 173 A CA -0.622 51.456 52.037 0.067 0.000 0.698 173 A CB 1.486 20.485 19.000 -0.001 0.000 1.289 173 A HN 2.017 nan 8.150 nan 0.000 0.404 174 F N -0.569 119.345 119.950 -0.059 0.000 2.662 174 F HA 0.803 5.334 4.527 0.007 0.000 0.312 174 F C -0.507 175.239 175.800 -0.091 0.000 1.113 174 F CA -1.043 56.930 58.000 -0.046 0.000 0.951 174 F CB 1.152 40.145 39.000 -0.011 0.000 1.344 174 F HN 0.305 nan 8.300 nan 0.000 0.462 175 S N 1.617 117.164 115.700 -0.256 0.000 2.430 175 S HA 0.522 4.996 4.470 0.007 0.000 0.289 175 S C -0.520 173.757 174.600 -0.538 0.000 1.143 175 S CA -0.636 57.311 58.200 -0.422 0.000 1.067 175 S CB 0.951 64.013 63.200 -0.231 0.000 0.964 175 S HN 0.546 nan 8.310 nan 0.000 0.485 176 V N 5.290 124.746 119.914 -0.764 0.000 2.455 176 V HA 0.228 4.353 4.120 0.007 0.000 0.273 176 V C -0.572 175.249 176.094 -0.455 0.000 1.045 176 V CA -0.151 61.797 62.300 -0.587 0.000 0.976 176 V CB -0.363 31.107 31.823 -0.589 0.000 0.993 176 V HN 0.723 nan 8.190 nan 0.000 0.475 177 Y N 2.160 122.431 120.300 -0.049 0.000 2.488 177 Y HA 0.249 4.804 4.550 0.007 0.000 0.325 177 Y C 1.803 177.793 175.900 0.150 0.000 1.204 177 Y CA -0.167 57.937 58.100 0.007 0.000 1.229 177 Y CB 1.618 40.024 38.460 -0.090 0.000 1.274 177 Y HN 0.593 nan 8.280 nan 0.000 0.493 178 S N 0.327 116.198 115.700 0.285 0.000 2.380 178 S HA -0.250 4.224 4.470 0.007 0.000 0.229 178 S C 1.387 176.157 174.600 0.284 0.000 1.043 178 S CA 1.911 60.245 58.200 0.222 0.000 1.038 178 S CB -0.396 62.922 63.200 0.195 0.000 0.872 178 S HN 0.885 nan 8.310 nan 0.000 0.456 179 D N 0.509 121.158 120.400 0.415 0.000 2.350 179 D HA -0.092 4.552 4.640 0.007 0.000 0.216 179 D C 1.429 178.028 176.300 0.498 0.000 0.968 179 D CA 0.326 54.583 54.000 0.428 0.000 0.894 179 D CB -0.549 40.511 40.800 0.435 0.000 0.909 179 D HN 0.438 nan 8.370 nan 0.000 0.520 180 F N 1.513 121.639 119.950 0.293 0.000 2.206 180 F HA 0.039 4.570 4.527 0.007 0.000 0.298 180 F C 2.051 177.956 175.800 0.175 0.000 1.090 180 F CA 0.821 58.791 58.000 -0.051 0.000 1.323 180 F CB -0.152 38.664 39.000 -0.307 0.000 1.028 180 F HN -0.137 nan 8.300 nan 0.000 0.492 181 L N 0.281 121.612 121.223 0.179 0.000 2.043 181 L HA -0.261 4.083 4.340 0.007 0.000 0.212 181 L C 2.037 179.061 176.870 0.258 0.000 1.075 181 L CA 1.336 56.303 54.840 0.211 0.000 0.752 181 L CB -1.148 40.889 42.059 -0.038 0.000 0.891 181 L HN 0.212 nan 8.230 nan 0.000 0.432 182 L N -1.312 119.997 121.223 0.143 0.000 2.675 182 L HA -0.041 4.303 4.340 0.007 0.000 0.239 182 L C 0.644 177.518 176.870 0.006 0.000 1.151 182 L CA -0.321 54.573 54.840 0.090 0.000 0.905 182 L CB -1.014 41.105 42.059 0.100 0.000 1.057 182 L HN 0.132 nan 8.230 nan 0.000 0.435 183 Y N 1.574 121.733 120.300 -0.236 0.000 2.465 183 Y HA 0.040 4.594 4.550 0.007 0.000 0.331 183 Y C 1.178 176.765 175.900 -0.523 0.000 1.102 183 Y CA 0.350 58.225 58.100 -0.375 0.000 1.358 183 Y CB 0.570 38.674 38.460 -0.593 0.000 1.213 183 Y HN -0.081 nan 8.280 nan 0.000 0.525 184 K N 2.930 122.798 120.400 -0.886 0.000 2.362 184 K HA 0.221 4.546 4.320 0.007 0.000 0.203 184 K C -0.303 175.785 176.600 -0.853 0.000 1.198 184 K CA 0.962 56.829 56.287 -0.699 0.000 0.908 184 K CB 0.170 32.434 32.500 -0.393 0.000 1.236 184 K HN 0.691 nan 8.250 nan 0.000 0.487 185 S N -1.811 113.227 115.700 -1.104 0.000 2.636 185 S HA 0.626 5.100 4.470 0.007 0.000 0.266 185 S C 0.179 174.512 174.600 -0.445 0.000 1.147 185 S CA -0.095 57.707 58.200 -0.664 0.000 0.815 185 S CB 1.488 64.511 63.200 -0.296 0.000 1.119 185 S HN 0.515 nan 8.310 nan 0.000 0.470 186 G N -0.485 108.249 108.800 -0.110 0.000 2.508 186 G HA2 0.092 4.056 3.960 0.007 0.000 0.220 186 G HA3 0.092 4.056 3.960 0.007 0.000 0.220 186 G C -1.085 173.910 174.900 0.158 0.000 1.287 186 G CA -0.317 44.782 45.100 -0.002 0.000 0.916 186 G HN 1.777 nan 8.290 nan 0.000 0.574 187 V N 0.932 120.949 119.914 0.172 0.000 2.409 187 V HA 0.521 4.646 4.120 0.007 0.000 0.291 187 V C -0.053 176.239 176.094 0.329 0.000 1.020 187 V CA -0.514 61.917 62.300 0.218 0.000 0.848 187 V CB 1.310 33.213 31.823 0.132 0.000 0.990 187 V HN 0.911 nan 8.190 nan 0.000 0.430 188 Y N 5.642 126.148 120.300 0.344 0.000 2.425 188 Y HA 0.398 4.952 4.550 0.007 0.000 0.331 188 Y C 0.426 176.495 175.900 0.283 0.000 1.157 188 Y CA -0.156 58.155 58.100 0.350 0.000 1.372 188 Y CB 0.650 39.310 38.460 0.333 0.000 1.253 188 Y HN 0.683 nan 8.280 nan 0.000 0.536 189 Q N 5.222 124.603 119.800 -0.699 0.000 2.309 189 Q HA 0.164 4.509 4.340 0.007 0.000 0.254 189 Q C -1.453 174.203 176.000 -0.574 0.000 0.938 189 Q CA -0.993 54.499 55.803 -0.519 0.000 0.789 189 Q CB 0.986 29.533 28.738 -0.318 0.000 1.313 189 Q HN 0.863 nan 8.270 nan 0.000 0.438 190 H N 2.166 121.031 119.070 -0.342 0.000 3.034 190 H HA 0.130 4.691 4.556 0.007 0.000 0.324 190 H C -0.439 174.854 175.328 -0.060 0.000 1.015 190 H CA 0.900 56.884 56.048 -0.106 0.000 1.429 190 H CB 0.650 30.382 29.762 -0.049 0.000 1.429 190 H HN 0.524 nan 8.280 nan 0.000 0.585 191 V N 3.159 122.650 119.914 -0.705 0.000 3.278 191 V HA 0.123 4.248 4.120 0.007 0.000 0.215 191 V C 0.866 176.606 176.094 -0.590 0.000 1.287 191 V CA 0.941 62.915 62.300 -0.544 0.000 1.302 191 V CB 0.184 31.883 31.823 -0.207 0.000 1.228 191 V HN 0.923 nan 8.190 nan 0.000 0.523 192 T N -1.368 113.047 114.554 -0.232 0.000 2.927 192 T HA 0.794 5.148 4.350 0.007 0.000 0.286 192 T C 0.072 174.961 174.700 0.316 0.000 1.040 192 T CA -0.157 61.959 62.100 0.028 0.000 1.010 192 T CB 1.784 70.689 68.868 0.062 0.000 1.177 192 T HN 1.583 nan 8.240 nan 0.000 0.546 193 G N 0.522 109.506 108.800 0.306 0.000 2.479 193 G HA2 0.296 4.260 3.960 0.007 0.000 0.686 193 G HA3 0.296 4.260 3.960 0.007 0.000 0.686 193 G C -1.090 174.029 174.900 0.364 0.000 1.295 193 G CA -0.382 44.927 45.100 0.347 0.000 0.922 193 G HN 1.227 nan 8.290 nan 0.000 0.582 194 E N -0.008 120.347 120.200 0.259 0.000 2.195 194 E HA 0.709 5.063 4.350 0.007 0.000 0.271 194 E C 0.623 177.257 176.600 0.056 0.000 0.923 194 E CA -1.218 55.290 56.400 0.180 0.000 0.790 194 E CB 1.396 31.151 29.700 0.093 0.000 1.155 194 E HN 0.533 nan 8.360 nan 0.000 0.402 195 M N 3.745 123.302 119.600 -0.072 0.000 2.261 195 M HA -0.021 4.464 4.480 0.007 0.000 0.350 195 M C 0.131 176.259 176.300 -0.286 0.000 1.343 195 M CA 0.960 55.993 55.300 -0.444 0.000 1.003 195 M CB 0.357 32.771 32.600 -0.310 0.000 1.848 195 M HN 0.911 nan 8.290 nan 0.000 0.456 196 M N 2.027 121.414 119.600 -0.355 0.000 2.538 196 M HA 0.294 4.778 4.480 0.007 0.000 0.259 196 M C 0.879 177.051 176.300 -0.213 0.000 1.217 196 M CA 0.371 55.541 55.300 -0.216 0.000 1.131 196 M CB 0.875 33.373 32.600 -0.170 0.000 1.382 196 M HN 0.803 nan 8.290 nan 0.000 0.520 197 G N -0.104 108.523 108.800 -0.289 0.000 2.359 197 G HA2 0.274 4.239 3.960 0.007 0.000 0.314 197 G HA3 0.274 4.239 3.960 0.007 0.000 0.314 197 G C -0.906 173.818 174.900 -0.293 0.000 1.364 197 G CA -0.699 44.262 45.100 -0.232 0.000 0.978 197 G HN 0.319 nan 8.290 nan 0.000 0.615 198 G N -1.274 107.394 108.800 -0.221 0.000 2.539 198 G HA2 0.565 4.529 3.960 0.007 0.000 0.258 198 G HA3 0.565 4.529 3.960 0.007 0.000 0.258 198 G C -0.744 174.029 174.900 -0.212 0.000 1.202 198 G CA -0.026 44.927 45.100 -0.244 0.000 0.851 198 G HN 1.089 nan 8.290 nan 0.000 0.556 199 H N -0.491 118.292 119.070 -0.478 0.000 2.934 199 H HA 0.574 5.134 4.556 0.008 0.000 0.340 199 H C -0.348 174.850 175.328 -0.218 0.000 1.008 199 H CA -0.181 55.617 56.048 -0.417 0.000 1.317 199 H CB 1.332 30.671 29.762 -0.706 0.000 1.670 199 H HN 0.696 nan 8.280 nan 0.000 0.516 200 A N 4.727 127.308 122.820 -0.397 0.000 2.289 200 A HA 0.612 4.936 4.320 0.007 0.000 0.298 200 A C -0.550 176.821 177.584 -0.355 0.000 1.208 200 A CA -0.257 51.627 52.037 -0.255 0.000 0.845 200 A CB -0.459 18.448 19.000 -0.154 0.000 1.125 200 A HN 0.588 nan 8.150 nan 0.000 0.517 201 I N -0.796 119.680 120.570 -0.157 0.000 3.343 201 I HA 0.711 4.886 4.170 0.007 0.000 0.315 201 I C -0.181 175.889 176.117 -0.078 0.000 1.153 201 I CA -1.346 59.877 61.300 -0.129 0.000 0.952 201 I CB 1.577 39.576 38.000 -0.003 0.000 1.287 201 I HN 0.593 nan 8.210 nan 0.000 0.472 202 R N 1.653 122.103 120.500 -0.083 0.000 2.288 202 R HA 0.717 5.061 4.340 0.007 0.000 0.326 202 R C -1.587 174.680 176.300 -0.055 0.000 0.959 202 R CA -0.480 55.590 56.100 -0.050 0.000 0.834 202 R CB 0.648 30.922 30.300 -0.044 0.000 1.157 202 R HN 0.756 nan 8.270 nan 0.000 0.470 203 I N 7.110 127.646 120.570 -0.056 0.000 2.325 203 I HA 0.124 4.299 4.170 0.007 0.000 0.291 203 I C 0.940 177.093 176.117 0.061 0.000 1.019 203 I CA -0.308 60.968 61.300 -0.041 0.000 1.302 203 I CB 1.439 39.334 38.000 -0.174 0.000 1.401 203 I HN 0.672 nan 8.210 nan 0.000 0.485 204 L N 3.653 124.953 121.223 0.128 0.000 3.184 204 L HA 0.804 5.148 4.340 0.007 0.000 0.283 204 L C 0.308 177.279 176.870 0.167 0.000 1.218 204 L CA -0.266 54.664 54.840 0.149 0.000 1.028 204 L CB 0.335 42.472 42.059 0.130 0.000 1.400 204 L HN 0.695 nan 8.230 nan 0.000 0.591 205 G N -0.220 108.751 108.800 0.285 0.000 2.325 205 G HA2 0.406 4.370 3.960 0.007 0.000 0.295 205 G HA3 0.406 4.370 3.960 0.007 0.000 0.295 205 G C -2.568 172.632 174.900 0.499 0.000 1.274 205 G CA -0.125 45.095 45.100 0.200 0.000 0.857 205 G HN 0.451 nan 8.290 nan 0.000 0.499 206 W N -1.782 119.598 121.300 0.133 0.000 2.989 206 W HA 0.855 5.519 4.660 0.007 0.000 0.344 206 W C 0.040 176.348 176.519 -0.351 0.000 1.233 206 W CA -0.607 56.674 57.345 -0.106 0.000 1.187 206 W CB 0.804 30.131 29.460 -0.222 0.000 1.443 206 W HN 1.891 nan 8.180 nan 0.000 0.573 207 G N -0.482 107.901 108.800 -0.696 0.000 2.341 207 G HA2 0.548 4.512 3.960 0.007 0.000 0.299 207 G HA3 0.548 4.512 3.960 0.007 0.000 0.299 207 G C -2.498 171.868 174.900 -0.890 0.000 1.274 207 G CA -0.466 44.237 45.100 -0.662 0.000 0.853 207 G HN 1.111 nan 8.290 nan 0.000 0.493 208 V N 0.444 120.137 119.914 -0.368 0.000 2.623 208 V HA 0.641 4.765 4.120 0.007 0.000 0.304 208 V C -0.741 175.439 176.094 0.143 0.000 1.054 208 V CA -0.572 61.654 62.300 -0.123 0.000 0.882 208 V CB 1.740 33.514 31.823 -0.081 0.000 1.002 208 V HN 0.803 nan 8.190 nan 0.000 0.424 209 E N 5.685 126.049 120.200 0.272 0.000 2.185 209 E HA 0.297 4.651 4.350 0.007 0.000 0.261 209 E C 0.073 176.736 176.600 0.106 0.000 0.879 209 E CA -0.427 56.096 56.400 0.205 0.000 0.756 209 E CB 0.747 30.572 29.700 0.207 0.000 1.152 209 E HN 0.890 nan 8.360 nan 0.000 0.416 210 N N 4.023 122.759 118.700 0.060 0.000 2.650 210 N HA -0.290 4.454 4.740 0.007 0.000 0.272 210 N C 0.591 176.115 175.510 0.023 0.000 1.058 210 N CA 1.264 54.333 53.050 0.031 0.000 0.765 210 N CB -1.788 36.712 38.487 0.021 0.000 0.902 210 N HN 0.914 nan 8.380 nan 0.000 0.551 211 G N -0.881 107.928 108.800 0.015 0.000 2.270 211 G HA2 -0.343 3.622 3.960 0.007 0.000 0.268 211 G HA3 -0.343 3.622 3.960 0.007 0.000 0.268 211 G C 0.269 175.166 174.900 -0.004 0.000 0.982 211 G CA 1.054 46.153 45.100 -0.002 0.000 0.628 211 G HN 0.893 nan 8.290 nan 0.000 0.544 212 T N 4.490 119.058 114.554 0.023 0.000 2.727 212 T HA 0.532 4.887 4.350 0.007 0.000 0.298 212 T C -1.978 172.754 174.700 0.053 0.000 0.942 212 T CA -0.650 61.468 62.100 0.031 0.000 0.997 212 T CB 2.357 71.259 68.868 0.057 0.000 0.917 212 T HN 0.282 nan 8.240 nan 0.000 0.487 213 P HA 0.310 nan 4.420 nan 0.000 0.274 213 P C -1.278 175.967 177.300 -0.092 0.000 1.231 213 P CA -0.320 62.684 63.100 -0.160 0.000 0.790 213 P CB 0.627 32.199 31.700 -0.213 0.000 0.951 214 Y N -1.758 118.440 120.300 -0.170 0.000 2.725 214 Y HA 0.686 5.240 4.550 0.007 0.000 0.333 214 Y C -1.966 173.822 175.900 -0.186 0.000 1.242 214 Y CA -1.629 56.389 58.100 -0.138 0.000 1.059 214 Y CB 0.578 39.052 38.460 0.023 0.000 1.306 214 Y HN 0.299 nan 8.280 nan 0.000 0.454 215 W N 2.085 123.643 121.300 0.429 0.000 2.573 215 W HA 0.639 5.303 4.660 0.007 0.000 0.326 215 W C -1.134 175.579 176.519 0.324 0.000 1.049 215 W CA -0.946 56.584 57.345 0.309 0.000 1.220 215 W CB 2.093 31.632 29.460 0.133 0.000 1.373 215 W HN 0.568 nan 8.180 nan 0.000 0.507 216 L N 4.837 126.386 121.223 0.544 0.000 2.281 216 L HA 0.637 4.981 4.340 0.007 0.000 0.285 216 L C -0.695 176.241 176.870 0.110 0.000 1.074 216 L CA -0.312 54.694 54.840 0.277 0.000 0.817 216 L CB 0.362 42.570 42.059 0.248 0.000 1.168 216 L HN 0.214 nan 8.230 nan 0.000 0.434 217 V N 4.347 124.163 119.914 -0.163 0.000 2.735 217 V HA 0.846 4.971 4.120 0.007 0.000 0.310 217 V C -0.041 175.861 176.094 -0.320 0.000 1.061 217 V CA -0.595 61.458 62.300 -0.412 0.000 0.913 217 V CB 1.488 32.684 31.823 -1.045 0.000 1.005 217 V HN 0.952 nan 8.190 nan 0.000 0.428 218 A N 2.840 125.554 122.820 -0.176 0.000 2.304 218 A HA 0.748 5.072 4.320 0.007 0.000 0.323 218 A C -0.304 177.214 177.584 -0.110 0.000 1.195 218 A CA -0.470 51.438 52.037 -0.215 0.000 0.826 218 A CB 0.810 19.640 19.000 -0.283 0.000 1.184 218 A HN 0.751 nan 8.150 nan 0.000 0.496 219 N N 0.426 119.123 118.700 -0.006 0.000 2.478 219 N HA 0.437 5.182 4.740 0.007 0.000 0.275 219 N C 0.296 175.700 175.510 -0.176 0.000 1.221 219 N CA 0.082 53.090 53.050 -0.069 0.000 0.979 219 N CB 1.493 39.871 38.487 -0.182 0.000 1.202 219 N HN 0.543 nan 8.380 nan 0.000 0.564 220 S N -0.143 115.423 115.700 -0.223 0.000 2.592 220 S HA 0.269 4.743 4.470 0.007 0.000 0.243 220 S C -0.473 174.135 174.600 0.014 0.000 1.160 220 S CA -0.669 57.470 58.200 -0.102 0.000 1.145 220 S CB -0.517 62.619 63.200 -0.107 0.000 0.909 220 S HN 0.510 nan 8.310 nan 0.000 0.487 221 W N 2.701 123.789 121.300 -0.353 0.000 2.937 221 W HA 0.511 5.176 4.660 0.007 0.000 0.435 221 W C 0.777 177.216 176.519 -0.134 0.000 0.912 221 W CA -1.603 55.341 57.345 -0.667 0.000 2.209 221 W CB -1.409 27.575 29.460 -0.793 0.000 1.144 221 W HN 0.471 nan 8.180 nan 0.000 0.762 222 N N -0.374 118.427 118.700 0.169 0.000 6.874 222 N HA -0.249 4.496 4.740 0.007 0.000 0.421 222 N C 1.222 176.872 175.510 0.233 0.000 0.945 222 N CA 1.956 55.125 53.050 0.198 0.000 1.414 222 N CB -0.716 37.914 38.487 0.238 0.000 0.811 222 N HN 0.135 nan 8.380 nan 0.000 0.316 223 T N -2.364 112.312 114.554 0.203 0.000 3.014 223 T HA -0.034 4.320 4.350 0.007 0.000 0.263 223 T C 1.011 175.849 174.700 0.230 0.000 1.078 223 T CA 1.588 63.812 62.100 0.207 0.000 1.135 223 T CB -0.322 68.644 68.868 0.163 0.000 0.895 223 T HN 0.605 nan 8.240 nan 0.000 0.480 224 D N -0.715 119.824 120.400 0.231 0.000 2.338 224 D HA 0.055 4.699 4.640 0.007 0.000 0.239 224 D C -0.021 176.442 176.300 0.272 0.000 1.095 224 D CA -0.549 53.576 54.000 0.207 0.000 0.888 224 D CB -0.646 40.251 40.800 0.161 0.000 0.899 224 D HN 0.679 nan 8.370 nan 0.000 0.525 225 W N 1.063 122.477 121.300 0.190 0.000 2.606 225 W HA 0.504 5.168 4.660 0.007 0.000 0.332 225 W C 1.040 177.698 176.519 0.231 0.000 1.052 225 W CA 0.523 58.010 57.345 0.235 0.000 1.223 225 W CB 1.336 31.014 29.460 0.363 0.000 1.383 225 W HN 0.229 nan 8.180 nan 0.000 0.524 226 G N 3.641 111.837 108.800 -1.008 0.000 2.594 226 G HA2 -0.380 3.584 3.960 0.007 0.000 0.297 226 G HA3 -0.380 3.584 3.960 0.007 0.000 0.297 226 G C -0.207 174.574 174.900 -0.198 0.000 1.273 226 G CA 0.686 45.303 45.100 -0.805 0.000 0.974 226 G HN 0.706 nan 8.290 nan 0.000 0.552 227 D N 1.738 122.170 120.400 0.053 0.000 2.558 227 D HA 0.320 4.965 4.640 0.007 0.000 0.221 227 D C 1.188 177.645 176.300 0.261 0.000 1.143 227 D CA 0.508 54.584 54.000 0.126 0.000 1.010 227 D CB -1.068 39.838 40.800 0.178 0.000 1.068 227 D HN 0.638 nan 8.370 nan 0.000 0.511 228 N N 2.184 121.013 118.700 0.215 0.000 2.741 228 N HA -0.240 4.504 4.740 0.007 0.000 0.250 228 N C 0.927 176.676 175.510 0.398 0.000 1.115 228 N CA 1.789 55.012 53.050 0.289 0.000 0.724 228 N CB -1.127 37.529 38.487 0.281 0.000 1.090 228 N HN 0.598 nan 8.380 nan 0.000 0.558 229 G N -3.380 105.647 108.800 0.378 0.000 2.194 229 G HA2 -0.264 3.701 3.960 0.007 0.000 0.236 229 G HA3 -0.264 3.701 3.960 0.007 0.000 0.236 229 G C 0.123 175.166 174.900 0.238 0.000 0.987 229 G CA 0.252 45.545 45.100 0.321 0.000 0.635 229 G HN 0.363 nan 8.290 nan 0.000 0.520 230 F N 0.165 120.313 119.950 0.330 0.000 2.518 230 F HA 0.882 5.413 4.527 0.006 0.000 0.338 230 F C 0.349 176.393 175.800 0.407 0.000 1.065 230 F CA -0.854 57.313 58.000 0.278 0.000 1.012 230 F CB 1.352 40.424 39.000 0.120 0.000 1.297 230 F HN 0.282 nan 8.300 nan 0.000 0.489 231 F N -1.474 118.669 119.950 0.321 0.000 2.719 231 F HA 0.662 5.193 4.527 0.008 0.000 0.309 231 F C -2.009 173.820 175.800 0.048 0.000 1.138 231 F CA -1.580 56.457 58.000 0.060 0.000 0.943 231 F CB 1.316 40.096 39.000 -0.366 0.000 1.304 231 F HN 0.279 nan 8.300 nan 0.000 0.445 232 K N 3.095 123.566 120.400 0.118 0.000 2.221 232 K HA 0.770 5.095 4.320 0.007 0.000 0.258 232 K C -1.461 175.302 176.600 0.270 0.000 0.944 232 K CA -0.851 55.447 56.287 0.019 0.000 0.823 232 K CB 2.898 35.190 32.500 -0.348 0.000 1.113 232 K HN 0.836 nan 8.250 nan 0.000 0.431 233 I N 2.609 123.377 120.570 0.330 0.000 2.647 233 I HA 0.217 4.391 4.170 0.007 0.000 0.295 233 I C -0.895 175.441 176.117 0.366 0.000 1.078 233 I CA -1.475 60.089 61.300 0.441 0.000 1.048 233 I CB 1.458 39.749 38.000 0.485 0.000 1.239 233 I HN 0.517 nan 8.210 nan 0.000 0.421 234 L N 6.633 128.005 121.223 0.250 0.000 2.693 234 L HA -0.025 4.319 4.340 0.007 0.000 0.292 234 L C -0.066 176.878 176.870 0.123 0.000 1.243 234 L CA 1.273 56.165 54.840 0.087 0.000 0.903 234 L CB -0.111 41.827 42.059 -0.200 0.000 1.160 234 L HN 0.711 nan 8.230 nan 0.000 0.496 235 R N 3.446 123.895 120.500 -0.086 0.000 2.589 235 R HA 0.611 4.956 4.340 0.007 0.000 0.293 235 R C 0.714 176.902 176.300 -0.188 0.000 0.963 235 R CA 0.151 56.048 56.100 -0.338 0.000 0.905 235 R CB 1.193 30.910 30.300 -0.972 0.000 1.144 235 R HN 0.897 nan 8.270 nan 0.000 0.459 236 G N 2.181 110.947 108.800 -0.055 0.000 2.175 236 G HA2 -0.244 3.720 3.960 0.007 0.000 0.244 236 G HA3 -0.244 3.720 3.960 0.007 0.000 0.244 236 G C 0.270 175.204 174.900 0.057 0.000 0.982 236 G CA 0.357 45.449 45.100 -0.013 0.000 0.641 236 G HN 0.623 nan 8.290 nan 0.000 0.527 237 Q N -0.128 119.742 119.800 0.116 0.000 2.139 237 Q HA 0.290 4.634 4.340 0.007 0.000 0.219 237 Q C 0.482 176.593 176.000 0.184 0.000 0.805 237 Q CA 0.151 56.033 55.803 0.130 0.000 1.024 237 Q CB 0.883 29.695 28.738 0.123 0.000 1.163 237 Q HN 0.359 nan 8.270 nan 0.000 0.485 238 D N 1.665 122.195 120.400 0.217 0.000 2.708 238 D HA -0.207 4.437 4.640 0.007 0.000 0.236 238 D C -0.548 175.896 176.300 0.241 0.000 1.146 238 D CA 0.696 54.822 54.000 0.210 0.000 0.662 238 D CB -1.386 39.498 40.800 0.140 0.000 1.059 238 D HN 0.440 nan 8.370 nan 0.000 0.428 239 H N -0.201 118.986 119.070 0.196 0.000 3.046 239 H HA 0.219 4.779 4.556 0.007 0.000 0.303 239 H C 1.182 176.671 175.328 0.270 0.000 1.002 239 H CA 0.935 57.106 56.048 0.206 0.000 1.460 239 H CB 0.056 29.936 29.762 0.197 0.000 1.493 239 H HN 0.335 nan 8.280 nan 0.000 0.559 240 C N 3.574 122.818 119.300 -0.092 0.000 4.297 240 C HA -0.170 4.294 4.460 0.007 0.000 0.290 240 C C 1.640 176.750 174.990 0.201 0.000 1.444 240 C CA 1.176 60.264 59.018 0.115 0.000 1.982 240 C CB -2.344 25.584 27.740 0.313 0.000 1.276 240 C HN 1.414 nan 8.230 nan 0.000 0.797 241 G N -0.580 108.315 108.800 0.159 0.000 2.198 241 G HA2 -0.309 3.655 3.960 0.007 0.000 0.260 241 G HA3 -0.309 3.655 3.960 0.007 0.000 0.260 241 G C 0.439 175.434 174.900 0.157 0.000 1.025 241 G CA 0.503 45.686 45.100 0.139 0.000 0.769 241 G HN 1.037 nan 8.290 nan 0.000 0.507 242 I N -0.202 120.490 120.570 0.203 0.000 2.394 242 I HA 0.071 4.245 4.170 0.007 0.000 0.251 242 I C 2.072 178.192 176.117 0.004 0.000 1.136 242 I CA 2.328 63.713 61.300 0.141 0.000 1.425 242 I CB 0.049 38.152 38.000 0.172 0.000 1.079 242 I HN 0.379 nan 8.210 nan 0.000 0.425 243 E N -0.840 119.399 120.200 0.065 0.000 2.474 243 E HA -0.018 4.336 4.350 0.007 0.000 0.194 243 E C 2.052 178.654 176.600 0.003 0.000 1.041 243 E CA 0.723 57.130 56.400 0.010 0.000 0.874 243 E CB 0.046 29.831 29.700 0.142 0.000 0.914 243 E HN 0.568 nan 8.360 nan 0.000 0.498 244 S N 0.052 115.769 115.700 0.029 0.000 2.496 244 S HA 0.007 4.482 4.470 0.007 0.000 0.224 244 S C 1.298 175.900 174.600 0.003 0.000 0.996 244 S CA 0.338 58.552 58.200 0.022 0.000 0.927 244 S CB 0.216 63.440 63.200 0.041 0.000 0.774 244 S HN 0.037 nan 8.310 nan 0.000 0.524 245 E N 1.004 121.199 120.200 -0.008 0.000 3.157 245 E HA 0.349 4.703 4.350 0.007 0.000 0.203 245 E C -1.285 175.286 176.600 -0.048 0.000 0.982 245 E CA -0.201 56.190 56.400 -0.016 0.000 1.217 245 E CB 1.118 30.821 29.700 0.005 0.000 1.123 245 E HN 0.260 nan 8.360 nan 0.000 0.457 246 V N 1.059 120.925 119.914 -0.080 0.000 2.530 246 V HA 0.268 4.392 4.120 0.007 0.000 0.282 246 V C 0.041 176.038 176.094 -0.161 0.000 1.048 246 V CA -0.414 61.809 62.300 -0.129 0.000 0.997 246 V CB 1.248 32.974 31.823 -0.162 0.000 0.987 246 V HN 0.068 nan 8.190 nan 0.000 0.477 247 V N 4.346 124.107 119.914 -0.255 0.000 2.876 247 V HA 1.030 5.155 4.120 0.007 0.000 0.312 247 V C -0.224 175.323 176.094 -0.912 0.000 1.085 247 V CA 0.269 62.288 62.300 -0.468 0.000 0.945 247 V CB 1.973 33.560 31.823 -0.393 0.000 1.017 247 V HN 1.271 nan 8.190 nan 0.000 0.428 248 A N 3.488 125.591 122.820 -1.195 0.000 2.557 248 A HA 1.058 5.382 4.320 0.007 0.000 0.292 248 A C -0.275 176.381 177.584 -1.547 0.000 1.139 248 A CA -0.193 50.895 52.037 -1.581 0.000 0.665 248 A CB 1.397 19.956 19.000 -0.735 0.000 1.285 248 A HN 2.195 nan 8.150 nan 0.000 0.433 249 G N -1.100 107.195 108.800 -0.843 0.000 2.576 249 G HA2 0.572 4.536 3.960 0.007 0.000 0.290 249 G HA3 0.572 4.536 3.960 0.007 0.000 0.290 249 G C -1.808 173.323 174.900 0.384 0.000 1.442 249 G CA -0.521 44.462 45.100 -0.196 0.000 0.792 249 G HN 0.756 nan 8.290 nan 0.000 0.491 250 I N 1.494 122.331 120.570 0.446 0.000 2.378 250 I HA 0.316 4.490 4.170 0.007 0.000 0.291 250 I C -2.195 174.166 176.117 0.407 0.000 0.992 250 I CA -2.178 59.404 61.300 0.470 0.000 1.154 250 I CB 2.720 41.001 38.000 0.469 0.000 1.315 250 I HN 0.122 nan 8.210 nan 0.000 0.448 251 P HA 0.024 nan 4.420 nan 0.000 0.265 251 P C 0.332 177.742 177.300 0.184 0.000 1.187 251 P CA -0.058 63.276 63.100 0.390 0.000 0.766 251 P CB 0.600 32.528 31.700 0.380 0.000 0.820 252 R N 1.901 122.466 120.500 0.108 0.000 2.148 252 R HA -0.116 4.228 4.340 0.007 0.000 0.223 252 R C 1.989 178.331 176.300 0.070 0.000 1.088 252 R CA 1.559 57.713 56.100 0.090 0.000 0.985 252 R CB -0.623 29.711 30.300 0.057 0.000 0.880 252 R HN 0.482 nan 8.270 nan 0.000 0.451 253 T N 0.739 115.360 114.554 0.113 0.000 2.653 253 T HA -0.258 4.097 4.350 0.007 0.000 0.267 253 T C 0.716 175.437 174.700 0.035 0.000 1.037 253 T CA 1.972 64.126 62.100 0.089 0.000 1.159 253 T CB -0.536 68.405 68.868 0.121 0.000 0.859 253 T HN 0.398 nan 8.240 nan 0.000 0.449 254 D N 0.000 120.408 120.400 0.013 0.000 6.856 254 D HA 0.000 4.644 4.640 0.007 0.000 0.175 254 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 254 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683