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 3icw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAIVAGPKQN cEPDLMPYAR PFAVGKRTcS GIVGLPSGSD PAFSQPKSVL DATA SEQUENCE DAGLTcQGAS PSSVSKPILL VPGTGTTGPQ SFDSNWIPLS AQLGYTPcWI DATA SEQUENCE SPPPFMLNDT QVNTEYMVNA ITTLYAGSGN NKLPVLTWSQ GGLVAQWGLT DATA SEQUENCE FFPSIRSKVD RLMAFAPDYK GTVLAXXXXX XXXSAPSVWQ QTTGSALTTA DATA SEQUENCE LRNAGGLTQI VPTTNLYSAT DEIVQPQVSN SPLDSSYLFN GKNVQAQAVc DATA SEQUENCE GPLFVIDHAG SLTSQFSYVV GRSALRSTTG QARSADYGIT DcNPLPAND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 A N -0.600 122.220 122.820 -0.000 0.000 2.443 2 A HA 0.945 5.265 4.320 0.000 0.000 0.278 2 A C 0.779 178.363 177.584 -0.000 0.000 1.252 2 A CA 0.025 52.062 52.037 -0.000 0.000 0.816 2 A CB -0.321 18.679 19.000 -0.000 0.000 1.369 2 A HN 1.968 nan 8.150 nan 0.000 0.446 3 I N -1.533 119.037 120.570 -0.000 0.000 3.299 3 I HA 0.234 4.404 4.170 0.000 0.000 0.351 3 I C 0.765 176.882 176.117 -0.000 0.000 1.161 3 I CA 1.685 62.984 61.300 -0.000 0.000 1.513 3 I CB -1.076 36.923 38.000 -0.000 0.000 1.264 3 I HN 0.994 nan 8.210 nan 0.000 0.505 4 V N 3.763 123.677 119.914 -0.000 0.000 3.777 4 V HA 0.251 4.371 4.120 0.000 0.000 0.285 4 V C 2.053 178.147 176.094 -0.001 0.000 1.668 4 V CA 0.616 62.915 62.300 -0.000 0.000 1.178 4 V CB -0.040 31.783 31.823 -0.000 0.000 0.962 4 V HN 1.719 nan 8.190 nan 0.000 0.411 5 A N 0.669 123.489 122.820 -0.001 0.000 2.194 5 A HA -0.064 4.256 4.320 0.000 0.000 0.220 5 A C 2.232 179.815 177.584 -0.001 0.000 1.162 5 A CA 2.079 54.115 52.037 -0.001 0.000 0.674 5 A CB -0.769 18.231 19.000 -0.001 0.000 0.789 5 A HN 0.721 nan 8.150 nan 0.000 0.470 6 G N 0.744 109.544 108.800 -0.001 0.000 2.721 6 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 6 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 6 G C -1.125 173.774 174.900 -0.002 0.000 1.265 6 G CA 0.866 45.965 45.100 -0.002 0.000 0.796 6 G HN 0.496 nan 8.290 nan 0.000 0.620 7 P HA 0.271 nan 4.420 nan 0.000 0.231 7 P C -0.266 177.032 177.300 -0.003 0.000 1.048 7 P CA 1.451 64.550 63.100 -0.002 0.000 0.925 7 P CB -0.484 31.215 31.700 -0.002 0.000 0.852 8 K N 2.687 123.085 120.400 -0.003 0.000 2.541 8 K HA 0.503 4.823 4.320 0.000 0.000 0.250 8 K C -0.334 176.263 176.600 -0.005 0.000 0.950 8 K CA -0.740 55.544 56.287 -0.004 0.000 0.805 8 K CB 1.434 33.931 32.500 -0.004 0.000 1.166 8 K HN 0.433 nan 8.250 nan 0.000 0.430 9 Q N 0.386 120.182 119.800 -0.006 0.000 2.495 9 Q HA 0.445 4.785 4.340 0.000 0.000 0.283 9 Q C 0.178 176.174 176.000 -0.008 0.000 1.097 9 Q CA -0.918 54.880 55.803 -0.007 0.000 0.836 9 Q CB 1.903 30.636 28.738 -0.008 0.000 1.426 9 Q HN 0.827 nan 8.270 nan 0.000 0.459 10 N N -0.671 118.024 118.700 -0.009 0.000 2.204 10 N HA 0.113 4.853 4.740 0.000 0.000 0.219 10 N C -0.410 175.093 175.510 -0.011 0.000 1.151 10 N CA -0.098 52.947 53.050 -0.009 0.000 0.867 10 N CB 0.348 38.829 38.487 -0.009 0.000 1.043 10 N HN 0.579 nan 8.380 nan 0.000 0.516 11 c N -1.850 116.743 118.600 -0.012 0.000 3.239 11 c HA 0.559 5.129 4.570 0.000 0.000 0.317 11 c C -0.276 173.805 174.090 -0.016 0.000 1.310 11 c CA -1.280 55.040 56.329 -0.015 0.000 1.371 11 c CB 1.511 44.011 42.510 -0.016 0.000 1.714 11 c HN 0.304 nan 8.230 nan 0.000 0.473 12 E N 1.757 121.946 120.200 -0.018 0.000 2.313 12 E HA 0.427 4.777 4.350 0.000 0.000 0.276 12 E C -2.283 174.304 176.600 -0.021 0.000 1.031 12 E CA -1.265 55.124 56.400 -0.019 0.000 0.857 12 E CB 0.827 30.514 29.700 -0.021 0.000 1.040 12 E HN 0.479 nan 8.360 nan 0.000 0.408 13 P HA -0.058 nan 4.420 nan 0.000 0.266 13 P C -1.022 176.258 177.300 -0.033 0.000 1.193 13 P CA 0.154 63.239 63.100 -0.024 0.000 0.770 13 P CB 0.455 32.143 31.700 -0.020 0.000 0.836 14 D N 1.565 121.943 120.400 -0.037 0.000 2.399 14 D HA 0.087 4.727 4.640 0.000 0.000 0.241 14 D C 0.487 176.747 176.300 -0.067 0.000 1.133 14 D CA 0.193 54.164 54.000 -0.049 0.000 0.890 14 D CB 0.420 41.191 40.800 -0.047 0.000 1.201 14 D HN 0.216 nan 8.370 nan 0.000 0.432 15 L N 1.805 122.979 121.223 -0.083 0.000 2.417 15 L HA 0.194 4.534 4.340 0.000 0.000 0.268 15 L C 1.086 177.845 176.870 -0.185 0.000 1.158 15 L CA -0.423 54.340 54.840 -0.129 0.000 0.819 15 L CB 0.450 42.442 42.059 -0.113 0.000 1.112 15 L HN 0.201 nan 8.230 nan 0.000 0.458 16 M N 2.855 122.266 119.600 -0.316 0.000 2.226 16 M HA 0.099 4.579 4.480 0.000 0.000 0.324 16 M C -1.333 174.748 176.300 -0.366 0.000 1.112 16 M CA -1.325 53.762 55.300 -0.356 0.000 1.176 16 M CB 0.361 32.661 32.600 -0.499 0.000 1.430 16 M HN 0.327 nan 8.290 nan 0.000 0.462 17 P HA -0.228 nan 4.420 nan 0.000 0.216 17 P C 0.960 178.237 177.300 -0.038 0.000 1.154 17 P CA 1.725 64.775 63.100 -0.083 0.000 0.865 17 P CB -0.317 31.379 31.700 -0.007 0.000 0.789 18 Y N -1.621 118.708 120.300 0.048 0.000 2.421 18 Y HA 0.149 4.699 4.550 0.000 0.000 0.292 18 Y C 1.924 177.929 175.900 0.176 0.000 1.136 18 Y CA 0.726 58.879 58.100 0.088 0.000 1.255 18 Y CB -1.454 37.048 38.460 0.070 0.000 0.991 18 Y HN -0.115 nan 8.280 nan 0.000 0.552 19 A N 0.226 122.986 122.820 -0.100 0.000 2.324 19 A HA 0.217 4.537 4.320 0.000 0.000 0.220 19 A C 2.159 179.822 177.584 0.131 0.000 1.209 19 A CA 0.057 52.185 52.037 0.152 0.000 0.918 19 A CB -0.413 18.546 19.000 -0.069 0.000 0.959 19 A HN 0.361 nan 8.150 nan 0.000 0.507 20 R N 0.567 121.049 120.500 -0.031 0.000 2.117 20 R HA -0.125 4.215 4.340 0.000 0.000 0.243 20 R C -1.111 175.140 176.300 -0.082 0.000 1.143 20 R CA 2.082 58.148 56.100 -0.056 0.000 0.968 20 R CB -0.921 29.328 30.300 -0.085 0.000 0.863 20 R HN 0.348 nan 8.270 nan 0.000 0.444 21 P HA -0.098 nan 4.420 nan 0.000 0.225 21 P C 0.083 177.112 177.300 -0.451 0.000 1.148 21 P CA 1.108 63.989 63.100 -0.365 0.000 0.779 21 P CB 0.091 31.472 31.700 -0.531 0.000 0.780 22 F N -1.395 118.545 119.950 -0.016 0.000 2.727 22 F HA 0.358 4.885 4.527 0.000 0.000 0.302 22 F C 1.463 177.252 175.800 -0.018 0.000 1.097 22 F CA -0.023 57.974 58.000 -0.005 0.000 1.330 22 F CB -0.149 38.861 39.000 0.017 0.000 1.084 22 F HN -0.145 nan 8.300 nan 0.000 0.578 23 A N -0.055 122.809 122.820 0.074 0.000 2.610 23 A HA 0.464 4.784 4.320 0.000 0.000 0.290 23 A C -0.085 177.485 177.584 -0.023 0.000 1.001 23 A CA -0.210 51.845 52.037 0.030 0.000 1.004 23 A CB -0.628 18.386 19.000 0.024 0.000 1.220 23 A HN -0.055 nan 8.150 nan 0.000 0.507 24 V N 0.482 120.368 119.914 -0.048 0.000 2.617 24 V HA 0.366 4.486 4.120 0.000 0.000 0.304 24 V C 1.681 177.738 176.094 -0.061 0.000 1.040 24 V CA 1.999 64.255 62.300 -0.072 0.000 1.149 24 V CB 0.476 32.236 31.823 -0.105 0.000 0.914 24 V HN 1.422 nan 8.190 nan 0.000 0.487 25 G N 3.794 112.556 108.800 -0.064 0.000 2.234 25 G HA2 -0.183 3.777 3.960 0.000 0.000 0.235 25 G HA3 -0.183 3.777 3.960 0.000 0.000 0.235 25 G C 0.295 175.151 174.900 -0.073 0.000 0.997 25 G CA -0.153 44.907 45.100 -0.067 0.000 0.623 25 G HN 0.532 nan 8.290 nan 0.000 0.514 26 K N 0.590 120.952 120.400 -0.064 0.000 2.118 26 K HA 0.505 4.825 4.320 0.000 0.000 0.264 26 K C 0.361 176.930 176.600 -0.051 0.000 1.000 26 K CA -0.679 55.572 56.287 -0.060 0.000 0.929 26 K CB 1.369 33.841 32.500 -0.047 0.000 1.021 26 K HN 0.421 nan 8.250 nan 0.000 0.463 27 R N 1.087 121.559 120.500 -0.047 0.000 2.294 27 R HA 0.250 4.591 4.340 0.000 0.000 0.319 27 R C -0.323 175.955 176.300 -0.035 0.000 0.984 27 R CA -0.139 55.937 56.100 -0.040 0.000 0.861 27 R CB 0.753 31.031 30.300 -0.037 0.000 1.104 27 R HN 0.851 nan 8.270 nan 0.000 0.451 28 T N -0.550 113.983 114.554 -0.034 0.000 2.807 28 T HA 0.209 4.560 4.350 0.000 0.000 0.277 28 T C 1.397 176.080 174.700 -0.029 0.000 1.006 28 T CA -0.824 61.257 62.100 -0.032 0.000 1.006 28 T CB 0.905 69.752 68.868 -0.036 0.000 1.274 28 T HN 0.654 nan 8.240 nan 0.000 0.569 29 c N 0.806 119.390 118.600 -0.026 0.000 2.391 29 c HA -0.073 4.497 4.570 0.000 0.000 0.276 29 c C 3.113 177.189 174.090 -0.024 0.000 1.217 29 c CA 1.514 57.829 56.329 -0.023 0.000 1.766 29 c CB -1.645 40.852 42.510 -0.021 0.000 2.046 29 c HN 0.940 nan 8.230 nan 0.000 0.475 30 S N -0.634 115.050 115.700 -0.027 0.000 2.522 30 S HA 0.369 4.839 4.470 0.000 0.000 0.227 30 S C 0.943 175.527 174.600 -0.028 0.000 0.986 30 S CA 0.850 59.034 58.200 -0.027 0.000 0.929 30 S CB -0.156 63.026 63.200 -0.030 0.000 0.769 30 S HN 0.974 nan 8.310 nan 0.000 0.529 31 G N 1.020 109.803 108.800 -0.029 0.000 2.298 31 G HA2 -0.034 3.926 3.960 0.000 0.000 0.309 31 G HA3 -0.034 3.926 3.960 0.000 0.000 0.309 31 G C -1.199 173.680 174.900 -0.035 0.000 1.279 31 G CA -1.060 44.022 45.100 -0.030 0.000 1.042 31 G HN 0.072 nan 8.290 nan 0.000 0.480 32 I N 1.343 121.891 120.570 -0.036 0.000 2.533 32 I HA 0.258 4.428 4.170 0.000 0.000 0.284 32 I C 1.243 177.332 176.117 -0.047 0.000 1.109 32 I CA -0.263 61.012 61.300 -0.042 0.000 1.412 32 I CB 0.776 38.752 38.000 -0.041 0.000 1.396 32 I HN 0.341 nan 8.210 nan 0.000 0.543 33 V N 7.077 126.960 119.914 -0.051 0.000 2.479 33 V HA 0.259 4.379 4.120 0.000 0.000 0.281 33 V C 1.051 177.106 176.094 -0.066 0.000 1.031 33 V CA -0.191 62.074 62.300 -0.058 0.000 1.038 33 V CB 0.507 32.295 31.823 -0.058 0.000 0.981 33 V HN 0.964 nan 8.190 nan 0.000 0.478 34 G N 4.194 112.953 108.800 -0.069 0.000 2.488 34 G HA2 0.609 4.569 3.960 0.000 0.000 0.318 34 G HA3 0.609 4.569 3.960 0.000 0.000 0.318 34 G C -0.467 174.374 174.900 -0.098 0.000 1.188 34 G CA -1.032 44.022 45.100 -0.077 0.000 0.944 34 G HN 0.620 nan 8.290 nan 0.000 0.495 35 L N 0.893 122.048 121.223 -0.113 0.000 2.461 35 L HA 0.171 4.512 4.340 0.000 0.000 0.272 35 L C -1.606 175.185 176.870 -0.133 0.000 1.197 35 L CA -1.135 53.618 54.840 -0.146 0.000 0.836 35 L CB 0.464 42.423 42.059 -0.167 0.000 1.105 35 L HN 0.289 nan 8.230 nan 0.000 0.477 36 P HA 0.004 nan 4.420 nan 0.000 0.267 36 P C -0.454 176.780 177.300 -0.111 0.000 1.200 36 P CA -0.017 63.008 63.100 -0.125 0.000 0.772 36 P CB 0.575 32.192 31.700 -0.139 0.000 0.855 37 S N -0.262 115.384 115.700 -0.089 0.000 2.751 37 S HA 0.425 4.895 4.470 0.000 0.000 0.247 37 S C 0.749 175.306 174.600 -0.071 0.000 1.103 37 S CA -0.501 57.651 58.200 -0.078 0.000 1.090 37 S CB -0.202 62.958 63.200 -0.066 0.000 0.928 37 S HN 0.518 nan 8.310 nan 0.000 0.502 38 G N 1.526 110.279 108.800 -0.079 0.000 2.485 38 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 38 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 38 G C -0.044 174.808 174.900 -0.080 0.000 1.459 38 G CA -0.603 44.453 45.100 -0.073 0.000 1.060 38 G HN 0.446 nan 8.290 nan 0.000 0.546 39 S N -0.214 115.436 115.700 -0.082 0.000 2.593 39 S HA 0.228 4.699 4.470 0.000 0.000 0.269 39 S C -0.273 174.249 174.600 -0.129 0.000 1.334 39 S CA -0.384 57.763 58.200 -0.089 0.000 1.015 39 S CB 0.888 64.039 63.200 -0.081 0.000 0.912 39 S HN 0.469 nan 8.310 nan 0.000 0.541 40 D N 2.326 122.648 120.400 -0.131 0.000 2.382 40 D HA 0.312 4.952 4.640 0.000 0.000 0.245 40 D C -2.089 174.042 176.300 -0.283 0.000 1.120 40 D CA -0.920 52.962 54.000 -0.196 0.000 0.890 40 D CB 0.094 40.853 40.800 -0.068 0.000 1.201 40 D HN 0.179 nan 8.370 nan 0.000 0.433 41 P HA 0.203 nan 4.420 nan 0.000 0.269 41 P C -0.965 176.204 177.300 -0.219 0.000 1.215 41 P CA -0.338 62.550 63.100 -0.352 0.000 0.780 41 P CB 0.585 31.982 31.700 -0.505 0.000 0.898 42 A N 2.096 124.841 122.820 -0.124 0.000 2.386 42 A HA 0.387 4.707 4.320 0.000 0.000 0.248 42 A C -0.342 177.277 177.584 0.058 0.000 1.082 42 A CA -0.148 51.830 52.037 -0.098 0.000 0.789 42 A CB -0.419 18.559 19.000 -0.036 0.000 1.025 42 A HN 0.341 nan 8.150 nan 0.000 0.490 43 F N 0.987 121.004 119.950 0.111 0.000 2.399 43 F HA 0.266 4.793 4.527 0.000 0.000 0.342 43 F C 1.848 177.680 175.800 0.053 0.000 1.106 43 F CA -0.005 58.053 58.000 0.097 0.000 1.196 43 F CB 1.290 40.314 39.000 0.040 0.000 1.163 43 F HN 0.633 nan 8.300 nan 0.000 0.547 44 S N 0.174 116.030 115.700 0.260 0.000 2.501 44 S HA 0.094 4.564 4.470 0.000 0.000 0.220 44 S C 0.407 175.058 174.600 0.084 0.000 0.997 44 S CA -0.072 58.209 58.200 0.136 0.000 0.919 44 S CB -0.069 63.197 63.200 0.109 0.000 0.778 44 S HN 0.566 nan 8.310 nan 0.000 0.523 45 Q N 1.956 121.786 119.800 0.049 0.000 2.235 45 Q HA 0.556 4.896 4.340 0.000 0.000 0.256 45 Q C -2.900 173.081 176.000 -0.032 0.000 0.951 45 Q CA -2.525 53.257 55.803 -0.036 0.000 0.890 45 Q CB 0.732 29.372 28.738 -0.162 0.000 1.279 45 Q HN 0.156 nan 8.270 nan 0.000 0.444 46 P HA 0.043 nan 4.420 nan 0.000 0.269 46 P C 0.544 177.807 177.300 -0.061 0.000 1.209 46 P CA -0.048 63.046 63.100 -0.011 0.000 0.776 46 P CB 0.809 32.504 31.700 -0.008 0.000 0.876 47 K N 2.016 122.407 120.400 -0.014 0.000 2.152 47 K HA -0.169 4.152 4.320 0.000 0.000 0.206 47 K C 1.737 178.290 176.600 -0.078 0.000 1.048 47 K CA 2.016 58.274 56.287 -0.048 0.000 0.933 47 K CB -0.290 32.233 32.500 0.037 0.000 0.721 47 K HN 0.528 nan 8.250 nan 0.000 0.447 48 S N -0.314 115.361 115.700 -0.043 0.000 2.419 48 S HA -0.093 4.377 4.470 0.000 0.000 0.233 48 S C 1.937 176.509 174.600 -0.046 0.000 1.016 48 S CA 1.193 59.372 58.200 -0.034 0.000 0.974 48 S CB -0.302 62.891 63.200 -0.013 0.000 0.786 48 S HN 0.122 nan 8.310 nan 0.000 0.492 49 V N 1.902 121.773 119.914 -0.071 0.000 2.453 49 V HA -0.001 4.119 4.120 0.000 0.000 0.247 49 V C 2.483 178.499 176.094 -0.130 0.000 1.048 49 V CA 1.413 63.676 62.300 -0.062 0.000 1.049 49 V CB -0.729 31.058 31.823 -0.060 0.000 0.672 49 V HN 0.470 nan 8.190 nan 0.000 0.457 50 L N -0.359 120.659 121.223 -0.342 0.000 2.093 50 L HA -0.134 4.206 4.340 0.000 0.000 0.208 50 L C 2.306 179.053 176.870 -0.205 0.000 1.085 50 L CA 1.336 55.800 54.840 -0.627 0.000 0.755 50 L CB -0.737 40.879 42.059 -0.739 0.000 0.904 50 L HN 0.320 nan 8.230 nan 0.000 0.435 51 D N 0.576 120.905 120.400 -0.118 0.000 2.178 51 D HA -0.138 4.502 4.640 0.000 0.000 0.201 51 D C 2.213 178.517 176.300 0.006 0.000 0.980 51 D CA 1.406 55.380 54.000 -0.043 0.000 0.842 51 D CB 0.058 40.836 40.800 -0.036 0.000 0.948 51 D HN 0.299 nan 8.370 nan 0.000 0.472 52 A N 0.619 123.457 122.820 0.030 0.000 2.070 52 A HA 0.007 4.328 4.320 0.000 0.000 0.220 52 A C 2.204 179.840 177.584 0.086 0.000 1.159 52 A CA 1.636 53.704 52.037 0.051 0.000 0.656 52 A CB -0.578 18.454 19.000 0.053 0.000 0.800 52 A HN 0.287 nan 8.150 nan 0.000 0.453 53 G N -1.530 107.381 108.800 0.185 0.000 3.042 53 G HA2 0.373 4.333 3.960 0.000 0.000 0.212 53 G HA3 0.373 4.333 3.960 0.000 0.000 0.212 53 G C 0.198 175.157 174.900 0.098 0.000 1.166 53 G CA 0.096 45.297 45.100 0.169 0.000 0.767 53 G HN 0.404 nan 8.290 nan 0.000 0.546 54 L N 1.417 122.664 121.223 0.040 0.000 2.307 54 L HA 0.748 5.088 4.340 0.000 0.000 0.284 54 L C -0.801 175.952 176.870 -0.194 0.000 1.023 54 L CA -0.162 54.639 54.840 -0.065 0.000 0.810 54 L CB 2.136 44.169 42.059 -0.043 0.000 1.231 54 L HN -0.115 nan 8.230 nan 0.000 0.423 55 T N 3.486 117.766 114.554 -0.456 0.000 2.933 55 T HA 0.537 4.887 4.350 0.000 0.000 0.305 55 T C -1.212 172.884 174.700 -1.008 0.000 1.092 55 T CA -0.407 61.308 62.100 -0.642 0.000 1.008 55 T CB 1.216 69.713 68.868 -0.619 0.000 1.102 55 T HN 0.641 nan 8.240 nan 0.000 0.469 56 c N 1.860 120.074 118.600 -0.645 0.000 2.561 56 c HA 0.588 5.158 4.570 0.000 0.000 0.319 56 c C 0.161 174.053 174.090 -0.330 0.000 1.198 56 c CA -0.869 55.151 56.329 -0.514 0.000 1.665 56 c CB 1.542 43.917 42.510 -0.224 0.000 2.258 56 c HN 0.956 nan 8.230 nan 0.000 0.493 57 Q N 0.990 120.722 119.800 -0.113 0.000 2.323 57 Q HA 0.433 4.774 4.340 0.000 0.000 0.257 57 Q C 0.966 177.008 176.000 0.070 0.000 1.022 57 Q CA 0.963 56.836 55.803 0.118 0.000 0.919 57 Q CB 0.303 29.237 28.738 0.326 0.000 1.220 57 Q HN 1.199 nan 8.270 nan 0.000 0.427 58 G N 2.485 111.316 108.800 0.053 0.000 2.147 58 G HA2 -0.140 3.820 3.960 0.000 0.000 0.244 58 G HA3 -0.140 3.820 3.960 0.000 0.000 0.244 58 G C -0.134 174.774 174.900 0.014 0.000 1.005 58 G CA 0.151 45.273 45.100 0.038 0.000 0.713 58 G HN 1.147 nan 8.290 nan 0.000 0.515 59 A N -1.785 121.029 122.820 -0.010 0.000 2.544 59 A HA 0.899 5.219 4.320 0.000 0.000 0.291 59 A C -0.180 177.377 177.584 -0.044 0.000 1.055 59 A CA 0.681 52.706 52.037 -0.020 0.000 0.651 59 A CB 0.583 19.576 19.000 -0.012 0.000 1.296 59 A HN 1.803 nan 8.150 nan 0.000 0.431 60 S N 0.079 115.757 115.700 -0.037 0.000 2.541 60 S HA 0.602 5.072 4.470 0.000 0.000 0.283 60 S C -1.894 172.677 174.600 -0.048 0.000 1.196 60 S CA -1.496 56.677 58.200 -0.045 0.000 1.062 60 S CB 0.986 64.169 63.200 -0.029 0.000 1.009 60 S HN 0.336 nan 8.310 nan 0.000 0.502 61 P HA 0.005 nan 4.420 nan 0.000 0.222 61 P C 0.882 178.167 177.300 -0.026 0.000 1.147 61 P CA 0.829 63.897 63.100 -0.052 0.000 0.790 61 P CB 0.135 31.796 31.700 -0.064 0.000 0.780 62 S N -1.914 113.773 115.700 -0.022 0.000 2.527 62 S HA 0.053 4.523 4.470 0.000 0.000 0.222 62 S C 0.958 175.549 174.600 -0.013 0.000 0.985 62 S CA 0.491 58.685 58.200 -0.011 0.000 0.921 62 S CB -0.265 62.930 63.200 -0.008 0.000 0.772 62 S HN 0.033 nan 8.310 nan 0.000 0.529 63 S N 0.963 116.652 115.700 -0.017 0.000 2.385 63 S HA 0.488 4.958 4.470 0.000 0.000 0.191 63 S C -1.077 173.513 174.600 -0.017 0.000 1.196 63 S CA -0.428 57.762 58.200 -0.017 0.000 1.178 63 S CB 0.695 63.886 63.200 -0.014 0.000 1.258 63 S HN 0.078 nan 8.310 nan 0.000 0.430 64 V N 3.311 123.215 119.914 -0.016 0.000 2.876 64 V HA 0.822 4.942 4.120 0.000 0.000 0.312 64 V C -0.378 175.713 176.094 -0.005 0.000 1.085 64 V CA -0.412 61.882 62.300 -0.009 0.000 0.945 64 V CB 2.277 34.094 31.823 -0.009 0.000 1.017 64 V HN 0.686 nan 8.190 nan 0.000 0.428 65 S N 5.042 120.744 115.700 0.003 0.000 2.457 65 S HA 0.475 4.945 4.470 0.000 0.000 0.289 65 S C 0.030 174.643 174.600 0.022 0.000 1.163 65 S CA -0.310 57.891 58.200 0.002 0.000 1.078 65 S CB 0.290 63.487 63.200 -0.005 0.000 0.987 65 S HN 0.853 nan 8.310 nan 0.000 0.482 66 K N 2.664 123.077 120.400 0.021 0.000 3.490 66 K HA -0.117 4.203 4.320 0.000 0.000 0.273 66 K C -2.461 174.241 176.600 0.169 0.000 0.916 66 K CA 0.448 56.770 56.287 0.058 0.000 0.718 66 K CB -1.447 31.027 32.500 -0.043 0.000 1.477 66 K HN 0.550 nan 8.250 nan 0.000 0.452 67 P HA 0.234 nan 4.420 nan 0.000 0.276 67 P C -0.312 177.086 177.300 0.163 0.000 1.244 67 P CA -0.234 62.948 63.100 0.137 0.000 0.801 67 P CB 1.083 32.823 31.700 0.066 0.000 1.006 68 I N 2.038 122.664 120.570 0.095 0.000 2.533 68 I HA 0.313 4.483 4.170 0.000 0.000 0.290 68 I C -1.342 174.763 176.117 -0.019 0.000 1.056 68 I CA -1.462 59.817 61.300 -0.034 0.000 1.057 68 I CB 1.811 39.662 38.000 -0.249 0.000 1.240 68 I HN 0.111 nan 8.210 nan 0.000 0.423 69 L N 8.462 129.668 121.223 -0.029 0.000 2.264 69 L HA 0.539 4.879 4.340 0.000 0.000 0.289 69 L C -1.372 175.474 176.870 -0.040 0.000 1.044 69 L CA -0.108 54.731 54.840 -0.000 0.000 0.807 69 L CB 1.097 43.169 42.059 0.023 0.000 1.192 69 L HN 0.489 nan 8.230 nan 0.000 0.425 70 L N 6.212 127.422 121.223 -0.022 0.000 2.282 70 L HA 0.569 4.909 4.340 0.000 0.000 0.288 70 L C -0.736 176.215 176.870 0.136 0.000 1.033 70 L CA -0.901 53.819 54.840 -0.200 0.000 0.807 70 L CB 1.646 43.332 42.059 -0.621 0.000 1.209 70 L HN 0.297 nan 8.230 nan 0.000 0.423 71 V N 4.537 124.593 119.914 0.237 0.000 2.357 71 V HA 0.362 4.482 4.120 0.000 0.000 0.284 71 V C -1.887 174.548 176.094 0.568 0.000 1.018 71 V CA -1.617 60.896 62.300 0.355 0.000 0.841 71 V CB 1.427 33.380 31.823 0.216 0.000 0.991 71 V HN 0.609 nan 8.190 nan 0.000 0.437 72 P HA 0.217 nan 4.420 nan 0.000 0.273 72 P C 0.203 177.593 177.300 0.149 0.000 1.250 72 P CA 0.138 63.402 63.100 0.273 0.000 0.793 72 P CB 1.109 32.899 31.700 0.150 0.000 1.011 73 G N -0.327 108.510 108.800 0.062 0.000 2.502 73 G HA2 0.343 4.303 3.960 0.000 0.000 0.305 73 G HA3 0.343 4.303 3.960 0.000 0.000 0.305 73 G C -0.471 174.346 174.900 -0.140 0.000 1.190 73 G CA -0.372 44.598 45.100 -0.216 0.000 0.933 73 G HN 0.421 nan 8.290 nan 0.000 0.503 74 T N -0.022 114.417 114.554 -0.191 0.000 2.934 74 T HA 0.369 4.719 4.350 0.000 0.000 0.306 74 T C 1.496 176.153 174.700 -0.071 0.000 1.042 74 T CA 1.512 63.546 62.100 -0.109 0.000 1.145 74 T CB 0.712 69.498 68.868 -0.136 0.000 0.982 74 T HN 1.828 nan 8.240 nan 0.000 0.544 75 G N 2.256 111.059 108.800 0.005 0.000 2.143 75 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 75 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 75 G C 0.274 175.213 174.900 0.066 0.000 0.991 75 G CA 0.427 45.538 45.100 0.018 0.000 0.689 75 G HN 1.308 nan 8.290 nan 0.000 0.522 76 T N -2.915 111.738 114.554 0.165 0.000 2.841 76 T HA 0.820 5.170 4.350 0.000 0.000 0.296 76 T C 0.014 174.861 174.700 0.246 0.000 1.166 76 T CA 0.504 62.738 62.100 0.223 0.000 1.007 76 T CB 2.223 71.165 68.868 0.124 0.000 1.253 76 T HN 1.269 nan 8.240 nan 0.000 0.511 77 T N -1.774 112.905 114.554 0.207 0.000 2.937 77 T HA 0.636 4.986 4.350 0.000 0.000 0.283 77 T C 1.693 176.411 174.700 0.031 0.000 1.012 77 T CA -0.212 61.938 62.100 0.083 0.000 0.997 77 T CB 0.898 69.798 68.868 0.054 0.000 1.136 77 T HN 0.973 nan 8.240 nan 0.000 0.551 78 G N 0.761 109.598 108.800 0.062 0.000 2.459 78 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 78 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 78 G C -0.958 173.780 174.900 -0.270 0.000 1.183 78 G CA 0.714 45.830 45.100 0.027 0.000 0.776 78 G HN 0.625 nan 8.290 nan 0.000 0.552 79 P HA -0.071 nan 4.420 nan 0.000 0.215 79 P C 1.942 179.114 177.300 -0.214 0.000 1.153 79 P CA 1.288 64.146 63.100 -0.404 0.000 0.853 79 P CB -0.048 31.484 31.700 -0.281 0.000 0.788 80 Q N -1.044 118.681 119.800 -0.125 0.000 2.124 80 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 80 Q C 2.242 178.139 176.000 -0.171 0.000 0.977 80 Q CA 1.524 57.273 55.803 -0.090 0.000 0.850 80 Q CB -0.534 28.208 28.738 0.006 0.000 0.901 80 Q HN 0.210 nan 8.270 nan 0.000 0.429 81 S N -0.381 115.148 115.700 -0.284 0.000 2.371 81 S HA -0.017 4.453 4.470 0.000 0.000 0.224 81 S C 1.038 175.186 174.600 -0.754 0.000 1.029 81 S CA 0.942 58.791 58.200 -0.584 0.000 0.978 81 S CB 0.085 62.719 63.200 -0.945 0.000 0.833 81 S HN 0.294 nan 8.310 nan 0.000 0.466 82 F N 1.119 120.995 119.950 -0.123 0.000 2.728 82 F HA 0.222 4.749 4.527 0.000 0.000 0.314 82 F C 1.504 177.199 175.800 -0.175 0.000 1.094 82 F CA -0.531 57.397 58.000 -0.120 0.000 1.217 82 F CB -0.288 38.683 39.000 -0.048 0.000 1.056 82 F HN 0.111 nan 8.300 nan 0.000 0.577 83 D N 0.052 120.400 120.400 -0.088 0.000 2.178 83 D HA -0.185 4.455 4.640 0.000 0.000 0.201 83 D C 1.859 178.099 176.300 -0.100 0.000 0.980 83 D CA 1.599 55.529 54.000 -0.116 0.000 0.842 83 D CB -0.867 39.848 40.800 -0.142 0.000 0.948 83 D HN 0.235 nan 8.370 nan 0.000 0.472 84 S N -1.337 114.291 115.700 -0.120 0.000 2.593 84 S HA 0.058 4.528 4.470 0.000 0.000 0.217 84 S C 0.817 175.307 174.600 -0.183 0.000 0.966 84 S CA 0.309 58.424 58.200 -0.142 0.000 0.914 84 S CB -0.604 62.506 63.200 -0.151 0.000 0.776 84 S HN 0.600 nan 8.310 nan 0.000 0.523 85 N N -0.794 117.808 118.700 -0.165 0.000 3.158 85 N HA 0.248 4.988 4.740 0.000 0.000 0.190 85 N C 0.690 176.019 175.510 -0.302 0.000 1.508 85 N CA -0.475 52.400 53.050 -0.292 0.000 1.199 85 N CB -0.762 37.534 38.487 -0.318 0.000 1.004 85 N HN 0.214 nan 8.380 nan 0.000 0.660 86 W N 0.801 122.101 121.300 0.001 0.000 2.611 86 W HA 0.341 5.001 4.660 0.000 0.000 0.251 86 W C 1.530 178.032 176.519 -0.028 0.000 1.265 86 W CA 0.123 57.454 57.345 -0.023 0.000 1.295 86 W CB -0.188 29.218 29.460 -0.090 0.000 1.129 86 W HN 0.213 nan 8.180 nan 0.000 0.630 87 I N 1.392 122.048 120.570 0.143 0.000 2.162 87 I HA -0.200 3.970 4.170 0.000 0.000 0.238 87 I C -0.132 176.038 176.117 0.089 0.000 1.076 87 I CA 1.070 62.439 61.300 0.115 0.000 1.353 87 I CB -1.617 36.397 38.000 0.023 0.000 1.063 87 I HN -0.207 nan 8.210 nan 0.000 0.408 88 P HA -0.100 nan 4.420 nan 0.000 0.220 88 P C 1.954 179.235 177.300 -0.031 0.000 1.152 88 P CA 1.378 64.471 63.100 -0.012 0.000 0.812 88 P CB 0.052 31.714 31.700 -0.063 0.000 0.792 89 L N 0.522 121.681 121.223 -0.107 0.000 2.056 89 L HA -0.130 4.210 4.340 0.000 0.000 0.207 89 L C 2.886 179.830 176.870 0.124 0.000 1.078 89 L CA 2.096 56.848 54.840 -0.147 0.000 0.749 89 L CB -1.085 40.653 42.059 -0.535 0.000 0.901 89 L HN 0.112 nan 8.230 nan 0.000 0.433 90 S N -0.119 115.727 115.700 0.243 0.000 2.406 90 S HA -0.081 4.389 4.470 0.000 0.000 0.228 90 S C 2.154 176.960 174.600 0.343 0.000 1.020 90 S CA 0.658 59.073 58.200 0.358 0.000 0.965 90 S CB -0.315 63.047 63.200 0.270 0.000 0.798 90 S HN 0.319 nan 8.310 nan 0.000 0.488 91 A N 2.198 125.150 122.820 0.221 0.000 1.933 91 A HA -0.146 4.174 4.320 0.000 0.000 0.218 91 A C 2.378 180.045 177.584 0.137 0.000 1.175 91 A CA 1.572 53.713 52.037 0.174 0.000 0.628 91 A CB -0.932 18.142 19.000 0.124 0.000 0.814 91 A HN 0.746 nan 8.150 nan 0.000 0.444 92 Q N -0.218 119.652 119.800 0.116 0.000 2.224 92 Q HA -0.059 4.281 4.340 0.000 0.000 0.203 92 Q C 1.481 177.555 176.000 0.123 0.000 0.970 92 Q CA 1.276 57.131 55.803 0.086 0.000 0.865 92 Q CB -0.236 28.527 28.738 0.042 0.000 0.922 92 Q HN 0.636 nan 8.270 nan 0.000 0.445 93 L N -0.318 121.030 121.223 0.209 0.000 2.599 93 L HA 0.187 4.527 4.340 0.000 0.000 0.230 93 L C 1.128 178.039 176.870 0.069 0.000 1.141 93 L CA 0.549 55.524 54.840 0.224 0.000 0.877 93 L CB 0.124 42.441 42.059 0.429 0.000 1.009 93 L HN 0.582 nan 8.230 nan 0.000 0.447 94 G N -1.538 107.291 108.800 0.047 0.000 2.159 94 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 94 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 94 G C -0.060 174.746 174.900 -0.157 0.000 0.986 94 G CA -0.509 44.538 45.100 -0.089 0.000 0.651 94 G HN 0.227 nan 8.290 nan 0.000 0.523 95 Y N 0.527 120.871 120.300 0.074 0.000 2.432 95 Y HA 0.643 5.193 4.550 0.000 0.000 0.322 95 Y C 1.050 176.993 175.900 0.071 0.000 1.246 95 Y CA -0.151 57.992 58.100 0.070 0.000 1.268 95 Y CB 1.370 39.883 38.460 0.088 0.000 1.276 95 Y HN -0.002 nan 8.280 nan 0.000 0.499 96 T N 4.322 119.021 114.554 0.242 0.000 2.753 96 T HA 0.306 4.656 4.350 0.000 0.000 0.297 96 T C -2.712 172.091 174.700 0.172 0.000 0.981 96 T CA -1.637 60.557 62.100 0.158 0.000 0.956 96 T CB 0.703 69.625 68.868 0.090 0.000 0.936 96 T HN 0.189 nan 8.240 nan 0.000 0.463 97 P HA 0.343 nan 4.420 nan 0.000 0.271 97 P C -0.789 176.634 177.300 0.205 0.000 1.226 97 P CA -0.341 62.911 63.100 0.254 0.000 0.765 97 P CB 0.282 32.195 31.700 0.355 0.000 0.835 98 c N 3.941 122.628 118.600 0.145 0.000 2.802 98 c HA 0.862 5.432 4.570 0.000 0.000 0.307 98 c C -0.942 173.224 174.090 0.127 0.000 1.222 98 c CA -0.173 56.093 56.329 -0.105 0.000 1.580 98 c CB 0.964 43.407 42.510 -0.112 0.000 2.119 98 c HN 0.862 nan 8.230 nan 0.000 0.479 99 W N 1.012 122.341 121.300 0.048 0.000 3.066 99 W HA 0.794 5.454 4.660 0.000 0.000 0.330 99 W C -1.492 175.075 176.519 0.081 0.000 1.253 99 W CA -1.248 56.142 57.345 0.074 0.000 1.187 99 W CB -0.002 29.543 29.460 0.141 0.000 1.434 99 W HN 0.777 nan 8.180 nan 0.000 0.572 100 I N 0.027 120.796 120.570 0.332 0.000 2.603 100 I HA 0.822 4.992 4.170 0.000 0.000 0.300 100 I C -0.421 175.836 176.117 0.234 0.000 1.017 100 I CA -1.082 60.340 61.300 0.204 0.000 1.098 100 I CB 2.365 40.452 38.000 0.144 0.000 1.279 100 I HN 0.413 nan 8.210 nan 0.000 0.437 101 S N 4.521 120.275 115.700 0.090 0.000 2.112 101 S HA 0.401 4.871 4.470 0.000 0.000 0.151 101 S C -2.466 171.970 174.600 -0.274 0.000 1.723 101 S CA -0.861 57.333 58.200 -0.010 0.000 1.263 101 S CB 0.274 63.508 63.200 0.058 0.000 1.194 101 S HN 0.541 nan 8.310 nan 0.000 0.419 102 P HA 0.143 nan 4.420 nan 0.000 0.263 102 P C -2.468 174.547 177.300 -0.475 0.000 1.195 102 P CA -0.760 61.835 63.100 -0.842 0.000 0.762 102 P CB -0.037 31.277 31.700 -0.644 0.000 0.799 103 P HA 0.268 nan 4.420 nan 0.000 0.282 103 P C -2.660 174.558 177.300 -0.137 0.000 1.249 103 P CA -2.142 60.801 63.100 -0.261 0.000 0.806 103 P CB 0.509 32.096 31.700 -0.189 0.000 0.984 104 P HA 0.306 nan 4.420 nan 0.000 0.298 104 P C -0.531 176.799 177.300 0.051 0.000 1.365 104 P CA -0.706 62.349 63.100 -0.075 0.000 0.835 104 P CB 0.039 31.777 31.700 0.063 0.000 0.948 105 F N 2.601 122.520 119.950 -0.050 0.000 3.067 105 F HA -0.246 4.281 4.527 0.000 0.000 0.279 105 F C 1.297 177.063 175.800 -0.056 0.000 0.945 105 F CA 0.400 58.372 58.000 -0.046 0.000 0.948 105 F CB -1.784 37.196 39.000 -0.033 0.000 0.898 105 F HN 0.318 nan 8.300 nan 0.000 0.746 106 M N -2.434 117.174 119.600 0.013 0.000 2.856 106 M HA -0.310 4.170 4.480 0.000 0.000 0.189 106 M C 1.087 177.391 176.300 0.007 0.000 0.612 106 M CA 0.962 56.256 55.300 -0.011 0.000 0.673 106 M CB -2.063 30.536 32.600 -0.001 0.000 2.440 106 M HN 0.548 nan 8.290 nan 0.000 0.437 107 L N -1.444 119.802 121.223 0.039 0.000 2.446 107 L HA 0.002 4.342 4.340 0.000 0.000 0.219 107 L C 1.203 178.091 176.870 0.029 0.000 1.116 107 L CA 0.340 55.203 54.840 0.039 0.000 0.844 107 L CB -0.133 41.968 42.059 0.069 0.000 0.970 107 L HN 0.315 nan 8.230 nan 0.000 0.457 108 N N -0.056 118.653 118.700 0.015 0.000 2.379 108 N HA 0.005 4.745 4.740 0.000 0.000 0.260 108 N C -0.258 175.251 175.510 -0.001 0.000 1.254 108 N CA -0.379 52.678 53.050 0.013 0.000 0.958 108 N CB 0.284 38.779 38.487 0.012 0.000 1.208 108 N HN -0.099 nan 8.380 nan 0.000 0.532 109 D N -0.245 120.154 120.400 -0.003 0.000 2.982 109 D HA -0.116 4.524 4.640 0.000 0.000 0.222 109 D C 0.472 176.739 176.300 -0.055 0.000 1.124 109 D CA 0.720 54.703 54.000 -0.029 0.000 0.810 109 D CB 0.262 41.053 40.800 -0.015 0.000 1.152 109 D HN 0.400 nan 8.370 nan 0.000 0.538 110 T N 3.860 118.346 114.554 -0.114 0.000 2.803 110 T HA -0.227 4.123 4.350 0.000 0.000 0.269 110 T C 1.753 176.324 174.700 -0.215 0.000 1.052 110 T CA 1.404 63.404 62.100 -0.168 0.000 1.136 110 T CB -0.011 68.705 68.868 -0.253 0.000 0.864 110 T HN 0.546 nan 8.240 nan 0.000 0.467 111 Q N 0.077 119.732 119.800 -0.241 0.000 2.167 111 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 111 Q C 2.468 178.509 176.000 0.069 0.000 0.970 111 Q CA 0.935 56.667 55.803 -0.117 0.000 0.855 111 Q CB -0.195 28.533 28.738 -0.017 0.000 0.911 111 Q HN 0.376 nan 8.270 nan 0.000 0.438 112 V N 1.456 121.400 119.914 0.050 0.000 2.407 112 V HA -0.189 3.931 4.120 0.000 0.000 0.245 112 V C 1.611 177.802 176.094 0.162 0.000 1.041 112 V CA 1.390 63.751 62.300 0.102 0.000 1.040 112 V CB -0.462 31.422 31.823 0.101 0.000 0.671 112 V HN 0.373 nan 8.190 nan 0.000 0.455 113 N N 0.403 119.169 118.700 0.110 0.000 2.149 113 N HA -0.151 4.589 4.740 0.000 0.000 0.188 113 N C 1.852 177.447 175.510 0.142 0.000 1.019 113 N CA 1.941 55.062 53.050 0.119 0.000 0.857 113 N CB -0.648 37.845 38.487 0.011 0.000 0.997 113 N HN 0.436 nan 8.380 nan 0.000 0.426 114 T N 1.313 115.922 114.554 0.092 0.000 2.867 114 T HA -0.066 4.284 4.350 0.000 0.000 0.268 114 T C 1.624 176.303 174.700 -0.035 0.000 1.057 114 T CA 0.897 63.051 62.100 0.089 0.000 1.136 114 T CB -0.091 68.918 68.868 0.235 0.000 0.874 114 T HN 0.391 nan 8.240 nan 0.000 0.466 115 E N 0.147 120.309 120.200 -0.063 0.000 2.118 115 E HA -0.148 4.202 4.350 0.000 0.000 0.195 115 E C 1.855 178.185 176.600 -0.449 0.000 0.992 115 E CA 1.165 57.355 56.400 -0.351 0.000 0.804 115 E CB -0.267 29.172 29.700 -0.434 0.000 0.741 115 E HN 0.595 nan 8.360 nan 0.000 0.458 116 Y N 0.313 120.465 120.300 -0.246 0.000 2.181 116 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 116 Y C 2.405 178.229 175.900 -0.127 0.000 1.146 116 Y CA 1.343 59.333 58.100 -0.184 0.000 1.164 116 Y CB -0.193 38.208 38.460 -0.098 0.000 0.982 116 Y HN 0.071 nan 8.280 nan 0.000 0.515 117 M N -0.882 118.758 119.600 0.066 0.000 2.156 117 M HA -0.168 4.312 4.480 0.000 0.000 0.264 117 M C 1.912 178.207 176.300 -0.007 0.000 1.067 117 M CA 1.364 56.690 55.300 0.045 0.000 1.131 117 M CB -0.228 32.412 32.600 0.065 0.000 1.368 117 M HN 0.137 nan 8.290 nan 0.000 0.416 118 V N 1.302 121.168 119.914 -0.079 0.000 2.295 118 V HA -0.305 3.815 4.120 0.000 0.000 0.246 118 V C 2.053 178.171 176.094 0.040 0.000 1.049 118 V CA 2.338 64.605 62.300 -0.054 0.000 1.024 118 V CB -1.284 30.418 31.823 -0.201 0.000 0.648 118 V HN 0.603 nan 8.190 nan 0.000 0.447 119 N N 0.508 119.189 118.700 -0.032 0.000 2.104 119 N HA -0.164 4.576 4.740 0.000 0.000 0.190 119 N C 1.719 177.232 175.510 0.005 0.000 1.024 119 N CA 1.694 54.735 53.050 -0.014 0.000 0.853 119 N CB -0.335 38.007 38.487 -0.242 0.000 1.008 119 N HN 0.421 nan 8.380 nan 0.000 0.424 120 A N 0.436 123.252 122.820 -0.007 0.000 1.902 120 A HA -0.076 4.245 4.320 0.000 0.000 0.217 120 A C 2.292 179.900 177.584 0.041 0.000 1.181 120 A CA 1.229 53.276 52.037 0.017 0.000 0.623 120 A CB -0.770 18.247 19.000 0.028 0.000 0.818 120 A HN 0.415 nan 8.150 nan 0.000 0.443 121 I N -0.511 120.088 120.570 0.048 0.000 2.226 121 I HA -0.214 3.956 4.170 0.000 0.000 0.245 121 I C 2.564 178.740 176.117 0.098 0.000 1.100 121 I CA 1.692 63.033 61.300 0.068 0.000 1.374 121 I CB -0.670 37.358 38.000 0.047 0.000 1.057 121 I HN 0.253 nan 8.210 nan 0.000 0.413 122 T N 0.084 114.689 114.554 0.086 0.000 2.684 122 T HA -0.176 4.174 4.350 0.000 0.000 0.267 122 T C 1.913 176.692 174.700 0.133 0.000 1.036 122 T CA 2.107 64.270 62.100 0.106 0.000 1.148 122 T CB -0.395 68.537 68.868 0.107 0.000 0.863 122 T HN 0.372 nan 8.240 nan 0.000 0.436 123 T N 2.418 117.027 114.554 0.091 0.000 2.674 123 T HA 0.053 4.403 4.350 0.000 0.000 0.265 123 T C 2.003 176.745 174.700 0.070 0.000 1.039 123 T CA 0.942 63.083 62.100 0.068 0.000 1.150 123 T CB -0.470 68.416 68.868 0.031 0.000 0.864 123 T HN 0.249 nan 8.240 nan 0.000 0.427 124 L N -0.364 120.902 121.223 0.073 0.000 2.201 124 L HA -0.037 4.303 4.340 0.000 0.000 0.212 124 L C 2.361 179.287 176.870 0.094 0.000 1.105 124 L CA 1.141 56.020 54.840 0.063 0.000 0.775 124 L CB -0.585 41.507 42.059 0.055 0.000 0.913 124 L HN 0.258 nan 8.230 nan 0.000 0.440 125 Y N 0.974 121.285 120.300 0.018 0.000 2.114 125 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 125 Y C 2.522 178.432 175.900 0.017 0.000 1.143 125 Y CA 1.502 59.614 58.100 0.021 0.000 1.135 125 Y CB -0.282 38.193 38.460 0.024 0.000 0.980 125 Y HN 0.078 nan 8.280 nan 0.000 0.499 126 A N -0.002 122.869 122.820 0.086 0.000 1.898 126 A HA -0.046 4.274 4.320 0.000 0.000 0.216 126 A C 2.443 179.997 177.584 -0.050 0.000 1.181 126 A CA 1.516 53.548 52.037 -0.008 0.000 0.620 126 A CB -1.695 17.354 19.000 0.081 0.000 0.819 126 A HN 0.595 nan 8.150 nan 0.000 0.442 127 G N -0.173 108.619 108.800 -0.014 0.000 2.470 127 G HA2 -0.112 3.848 3.960 0.000 0.000 0.220 127 G HA3 -0.112 3.848 3.960 0.000 0.000 0.220 127 G C 1.484 176.358 174.900 -0.042 0.000 1.121 127 G CA 1.484 46.571 45.100 -0.022 0.000 0.766 127 G HN 0.926 nan 8.290 nan 0.000 0.553 128 S N -1.030 114.628 115.700 -0.070 0.000 2.582 128 S HA 0.447 4.917 4.470 0.000 0.000 0.234 128 S C 1.324 175.851 174.600 -0.121 0.000 0.961 128 S CA 0.626 58.781 58.200 -0.076 0.000 0.953 128 S CB 0.165 63.334 63.200 -0.053 0.000 0.800 128 S HN 1.446 nan 8.310 nan 0.000 0.471 129 G N 2.084 110.799 108.800 -0.142 0.000 2.165 129 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 129 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 129 G C 0.028 174.774 174.900 -0.257 0.000 1.035 129 G CA -0.388 44.621 45.100 -0.150 0.000 0.744 129 G HN 0.532 nan 8.290 nan 0.000 0.501 130 N N -0.650 117.775 118.700 -0.459 0.000 2.727 130 N HA -0.153 4.587 4.740 0.000 0.000 0.251 130 N C -0.438 174.514 175.510 -0.931 0.000 1.040 130 N CA 1.596 54.079 53.050 -0.944 0.000 0.712 130 N CB -1.077 37.182 38.487 -0.380 0.000 0.912 130 N HN 0.767 nan 8.380 nan 0.000 0.545 131 N N 0.792 119.024 118.700 -0.779 0.000 2.269 131 N HA 0.245 4.985 4.740 0.000 0.000 0.304 131 N C 0.101 175.595 175.510 -0.025 0.000 1.072 131 N CA -0.537 52.351 53.050 -0.271 0.000 0.802 131 N CB 1.663 40.073 38.487 -0.127 0.000 1.348 131 N HN 0.064 nan 8.380 nan 0.000 0.484 132 K N 1.124 121.650 120.400 0.209 0.000 2.380 132 K HA 0.249 4.569 4.320 0.000 0.000 0.267 132 K C -0.025 176.675 176.600 0.166 0.000 0.990 132 K CA 0.083 56.533 56.287 0.272 0.000 0.946 132 K CB 0.486 33.093 32.500 0.179 0.000 0.937 132 K HN 0.465 nan 8.250 nan 0.000 0.491 133 L N -0.624 120.693 121.223 0.156 0.000 2.376 133 L HA 0.698 5.038 4.340 0.000 0.000 0.258 133 L C -2.800 174.113 176.870 0.072 0.000 1.013 133 L CA -2.551 52.358 54.840 0.116 0.000 0.822 133 L CB 2.191 44.317 42.059 0.111 0.000 1.388 133 L HN 0.401 nan 8.230 nan 0.000 0.413 134 P HA 0.312 nan 4.420 nan 0.000 0.281 134 P C -1.159 176.105 177.300 -0.060 0.000 1.249 134 P CA -0.428 62.656 63.100 -0.027 0.000 0.810 134 P CB 2.220 33.872 31.700 -0.079 0.000 1.008 135 V N 3.572 123.444 119.914 -0.070 0.000 2.540 135 V HA 0.423 4.543 4.120 0.000 0.000 0.302 135 V C 0.118 176.142 176.094 -0.116 0.000 1.035 135 V CA -0.699 61.562 62.300 -0.065 0.000 0.873 135 V CB 1.701 33.518 31.823 -0.011 0.000 0.992 135 V HN 0.470 nan 8.190 nan 0.000 0.428 136 L N 5.291 126.423 121.223 -0.151 0.000 2.362 136 L HA 0.915 5.255 4.340 0.000 0.000 0.275 136 L C -0.040 176.787 176.870 -0.073 0.000 0.998 136 L CA 0.139 54.858 54.840 -0.202 0.000 0.820 136 L CB 2.224 44.059 42.059 -0.374 0.000 1.270 136 L HN 0.908 nan 8.230 nan 0.000 0.415 137 T N 0.199 114.794 114.554 0.068 0.000 2.865 137 T HA 0.578 4.928 4.350 0.000 0.000 0.294 137 T C -1.651 173.348 174.700 0.499 0.000 1.119 137 T CA -0.609 61.657 62.100 0.277 0.000 1.007 137 T CB 1.725 70.701 68.868 0.179 0.000 1.225 137 T HN 0.615 nan 8.240 nan 0.000 0.515 138 W N 1.267 122.746 121.300 0.298 0.000 2.957 138 W HA 0.644 5.304 4.660 0.000 0.000 0.336 138 W C 0.616 177.202 176.519 0.112 0.000 1.087 138 W CA 0.224 57.693 57.345 0.206 0.000 1.235 138 W CB 1.372 30.923 29.460 0.150 0.000 1.399 138 W HN 1.213 nan 8.180 nan 0.000 0.480 139 S N 1.745 117.307 115.700 -0.230 0.000 4.112 139 S HA -0.449 4.021 4.470 0.000 0.000 0.602 139 S C 1.604 176.100 174.600 -0.174 0.000 1.939 139 S CA 2.085 60.106 58.200 -0.299 0.000 4.230 139 S CB -1.420 61.419 63.200 -0.601 0.000 0.245 139 S HN 0.848 nan 8.310 nan 0.000 0.530 140 Q N 1.066 120.758 119.800 -0.180 0.000 2.248 140 Q HA -0.128 4.212 4.340 0.000 0.000 0.208 140 Q C 2.078 178.066 176.000 -0.020 0.000 0.984 140 Q CA 1.936 57.681 55.803 -0.098 0.000 0.875 140 Q CB -1.046 27.636 28.738 -0.094 0.000 0.910 140 Q HN 0.777 nan 8.270 nan 0.000 0.433 141 G N -0.182 108.631 108.800 0.021 0.000 2.442 141 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 141 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 141 G C 1.230 176.195 174.900 0.109 0.000 1.141 141 G CA 0.779 45.946 45.100 0.112 0.000 0.763 141 G HN 0.527 nan 8.290 nan 0.000 0.554 142 G N 0.591 109.425 108.800 0.057 0.000 2.403 142 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 142 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 142 G C 1.711 176.715 174.900 0.174 0.000 1.154 142 G CA 0.908 46.047 45.100 0.065 0.000 0.784 142 G HN 0.408 nan 8.290 nan 0.000 0.538 143 L N 0.933 122.200 121.223 0.073 0.000 2.046 143 L HA 0.017 4.357 4.340 0.000 0.000 0.208 143 L C 2.819 179.855 176.870 0.277 0.000 1.077 143 L CA 1.403 56.371 54.840 0.213 0.000 0.747 143 L CB -0.525 41.586 42.059 0.087 0.000 0.896 143 L HN 0.068 nan 8.230 nan 0.000 0.432 144 V N 0.053 120.078 119.914 0.185 0.000 2.343 144 V HA -0.280 3.840 4.120 0.000 0.000 0.247 144 V C 2.802 179.051 176.094 0.258 0.000 1.051 144 V CA 1.606 64.027 62.300 0.202 0.000 1.036 144 V CB -1.214 30.683 31.823 0.123 0.000 0.654 144 V HN 0.624 nan 8.190 nan 0.000 0.451 145 A N -0.674 122.274 122.820 0.214 0.000 1.877 145 A HA -0.306 4.014 4.320 0.000 0.000 0.216 145 A C 2.160 179.865 177.584 0.203 0.000 1.186 145 A CA 2.255 54.401 52.037 0.183 0.000 0.620 145 A CB -0.554 18.535 19.000 0.148 0.000 0.822 145 A HN 0.528 nan 8.150 nan 0.000 0.443 146 Q N -1.329 118.625 119.800 0.256 0.000 2.167 146 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 146 Q C 1.863 177.995 176.000 0.220 0.000 0.970 146 Q CA 1.444 57.355 55.803 0.181 0.000 0.855 146 Q CB -0.353 28.474 28.738 0.148 0.000 0.911 146 Q HN 0.805 nan 8.270 nan 0.000 0.438 147 W N 0.058 121.465 121.300 0.179 0.000 2.358 147 W HA -0.084 4.576 4.660 0.000 0.000 0.303 147 W C 1.593 178.317 176.519 0.342 0.000 1.208 147 W CA 1.781 59.295 57.345 0.283 0.000 1.274 147 W CB -0.557 29.091 29.460 0.312 0.000 1.138 147 W HN 0.304 nan 8.180 nan 0.000 0.515 148 G N 1.162 110.235 108.800 0.456 0.000 2.421 148 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 148 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 148 G C 1.670 176.725 174.900 0.260 0.000 1.171 148 G CA 1.100 46.404 45.100 0.340 0.000 0.775 148 G HN 0.254 nan 8.290 nan 0.000 0.543 149 L N 0.489 121.789 121.223 0.129 0.000 2.131 149 L HA -0.063 4.277 4.340 0.000 0.000 0.210 149 L C 3.111 179.942 176.870 -0.066 0.000 1.092 149 L CA 1.372 56.234 54.840 0.037 0.000 0.759 149 L CB -0.477 41.584 42.059 0.003 0.000 0.903 149 L HN 0.184 nan 8.230 nan 0.000 0.435 150 T N -0.843 113.600 114.554 -0.184 0.000 2.851 150 T HA -0.060 4.290 4.350 0.000 0.000 0.262 150 T C 1.265 175.568 174.700 -0.662 0.000 1.043 150 T CA 1.261 63.050 62.100 -0.517 0.000 1.140 150 T CB -0.120 68.237 68.868 -0.852 0.000 0.872 150 T HN 0.129 nan 8.240 nan 0.000 0.446 151 F N -0.478 119.362 119.950 -0.182 0.000 2.721 151 F HA 0.416 4.943 4.527 0.000 0.000 0.301 151 F C -0.055 175.535 175.800 -0.350 0.000 1.096 151 F CA -0.803 57.023 58.000 -0.290 0.000 1.308 151 F CB 0.260 38.987 39.000 -0.455 0.000 1.086 151 F HN 0.019 nan 8.300 nan 0.000 0.587 152 F N 0.824 120.798 119.950 0.040 0.000 2.451 152 F HA 0.396 4.923 4.527 0.000 0.000 0.367 152 F C -1.847 173.938 175.800 -0.025 0.000 1.100 152 F CA -2.961 55.055 58.000 0.027 0.000 1.171 152 F CB 0.712 39.763 39.000 0.083 0.000 1.405 152 F HN -0.205 nan 8.300 nan 0.000 0.482 153 P HA -0.239 nan 4.420 nan 0.000 0.217 153 P C 1.825 179.124 177.300 -0.002 0.000 1.151 153 P CA 1.924 65.016 63.100 -0.013 0.000 0.849 153 P CB 0.161 31.828 31.700 -0.054 0.000 0.787 154 S N 0.011 115.723 115.700 0.020 0.000 2.400 154 S HA -0.184 4.286 4.470 0.000 0.000 0.232 154 S C 1.846 176.419 174.600 -0.046 0.000 1.025 154 S CA 1.489 59.681 58.200 -0.014 0.000 0.993 154 S CB -1.663 61.539 63.200 0.004 0.000 0.808 154 S HN 0.359 nan 8.310 nan 0.000 0.478 155 I N -1.478 119.093 120.570 0.003 0.000 3.578 155 I HA 0.232 4.402 4.170 0.000 0.000 0.295 155 I C 2.254 178.342 176.117 -0.048 0.000 1.280 155 I CA -0.103 61.177 61.300 -0.033 0.000 1.347 155 I CB -0.235 37.779 38.000 0.022 0.000 1.051 155 I HN 0.035 nan 8.210 nan 0.000 0.460 156 R N 1.882 122.360 120.500 -0.037 0.000 2.120 156 R HA -0.088 4.252 4.340 0.000 0.000 0.234 156 R C 2.159 178.425 176.300 -0.057 0.000 1.123 156 R CA 1.734 57.809 56.100 -0.041 0.000 0.975 156 R CB -0.379 29.895 30.300 -0.043 0.000 0.866 156 R HN 0.625 nan 8.270 nan 0.000 0.446 157 S N -0.216 115.430 115.700 -0.090 0.000 2.556 157 S HA 0.146 4.616 4.470 0.000 0.000 0.216 157 S C 1.195 175.703 174.600 -0.155 0.000 0.970 157 S CA -0.090 58.053 58.200 -0.096 0.000 0.912 157 S CB 0.381 63.524 63.200 -0.095 0.000 0.790 157 S HN 0.199 nan 8.310 nan 0.000 0.504 158 K N 0.588 120.865 120.400 -0.205 0.000 2.360 158 K HA 0.294 4.614 4.320 0.000 0.000 0.196 158 K C -0.556 176.048 176.600 0.007 0.000 1.049 158 K CA 0.091 56.223 56.287 -0.259 0.000 1.049 158 K CB 0.955 33.176 32.500 -0.465 0.000 0.881 158 K HN 0.210 nan 8.250 nan 0.000 0.542 159 V N 2.308 122.221 119.914 -0.003 0.000 2.370 159 V HA 0.014 4.134 4.120 0.000 0.000 0.279 159 V C 0.611 176.722 176.094 0.028 0.000 1.029 159 V CA -0.195 62.121 62.300 0.026 0.000 0.870 159 V CB 1.388 33.218 31.823 0.011 0.000 0.984 159 V HN 0.095 nan 8.190 nan 0.000 0.451 160 D N 4.057 124.485 120.400 0.046 0.000 2.149 160 D HA -0.014 4.626 4.640 0.000 0.000 0.201 160 D C 0.871 177.181 176.300 0.016 0.000 0.972 160 D CA 1.091 55.116 54.000 0.042 0.000 0.835 160 D CB 0.462 41.299 40.800 0.063 0.000 0.966 160 D HN 0.751 nan 8.370 nan 0.000 0.476 161 R N -1.730 118.771 120.500 0.001 0.000 2.728 161 R HA 0.438 4.778 4.340 0.000 0.000 0.274 161 R C -2.126 174.149 176.300 -0.042 0.000 1.032 161 R CA -0.936 55.151 56.100 -0.023 0.000 0.866 161 R CB 0.347 30.631 30.300 -0.026 0.000 1.263 161 R HN 0.020 nan 8.270 nan 0.000 0.475 162 L N 1.641 122.829 121.223 -0.058 0.000 2.381 162 L HA 0.588 4.928 4.340 0.000 0.000 0.274 162 L C -1.390 175.402 176.870 -0.129 0.000 0.988 162 L CA -0.756 54.041 54.840 -0.071 0.000 0.824 162 L CB 1.987 44.029 42.059 -0.028 0.000 1.263 162 L HN 0.843 nan 8.230 nan 0.000 0.410 163 M N 5.780 125.258 119.600 -0.202 0.000 2.023 163 M HA 0.770 5.250 4.480 0.000 0.000 0.325 163 M C -1.151 174.888 176.300 -0.436 0.000 0.963 163 M CA -0.433 54.646 55.300 -0.368 0.000 0.928 163 M CB 0.964 33.299 32.600 -0.442 0.000 1.429 163 M HN 0.674 nan 8.290 nan 0.000 0.404 164 A N 4.691 127.286 122.820 -0.376 0.000 2.288 164 A HA 0.778 5.098 4.320 0.000 0.000 0.320 164 A C -1.445 175.938 177.584 -0.334 0.000 1.217 164 A CA -0.413 51.484 52.037 -0.233 0.000 0.840 164 A CB 0.214 19.199 19.000 -0.025 0.000 1.179 164 A HN 0.714 nan 8.150 nan 0.000 0.504 165 F N 1.968 121.972 119.950 0.090 0.000 2.404 165 F HA 0.515 5.043 4.527 0.000 0.000 0.354 165 F C 1.163 177.091 175.800 0.212 0.000 1.122 165 F CA 0.420 58.519 58.000 0.165 0.000 1.080 165 F CB 1.682 40.794 39.000 0.187 0.000 1.131 165 F HN 0.987 nan 8.300 nan 0.000 0.471 166 A N 3.128 126.147 122.820 0.332 0.000 2.704 166 A HA -0.179 4.141 4.320 0.000 0.000 0.299 166 A C -2.468 175.141 177.584 0.043 0.000 1.507 166 A CA -0.241 51.933 52.037 0.228 0.000 0.776 166 A CB -2.180 16.953 19.000 0.221 0.000 1.027 166 A HN 0.367 nan 8.150 nan 0.000 0.475 167 P HA 0.291 nan 4.420 nan 0.000 0.271 167 P C -0.599 176.396 177.300 -0.509 0.000 1.216 167 P CA 0.240 63.075 63.100 -0.442 0.000 0.771 167 P CB 0.765 31.957 31.700 -0.847 0.000 0.864 168 D N 2.527 122.686 120.400 -0.402 0.000 2.772 168 D HA 0.046 4.686 4.640 0.000 0.000 0.273 168 D C 0.428 176.631 176.300 -0.162 0.000 1.233 168 D CA -0.745 53.110 54.000 -0.242 0.000 0.984 168 D CB -0.514 40.200 40.800 -0.144 0.000 1.000 168 D HN 0.206 nan 8.370 nan 0.000 0.514 169 Y N 0.988 121.288 120.300 -0.001 0.000 2.333 169 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 169 Y C 1.921 177.849 175.900 0.046 0.000 1.144 169 Y CA 0.798 58.918 58.100 0.034 0.000 1.228 169 Y CB -0.121 38.350 38.460 0.017 0.000 0.985 169 Y HN 0.125 nan 8.280 nan 0.000 0.542 170 K N -0.187 120.301 120.400 0.147 0.000 2.372 170 K HA 0.318 4.639 4.320 0.000 0.000 0.200 170 K C 1.004 177.638 176.600 0.056 0.000 1.022 170 K CA 0.440 56.788 56.287 0.101 0.000 1.125 170 K CB 0.306 32.846 32.500 0.067 0.000 0.855 170 K HN 0.354 nan 8.250 nan 0.000 0.524 171 G N 1.119 109.937 108.800 0.029 0.000 2.593 171 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 171 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 171 G C -0.472 174.407 174.900 -0.035 0.000 1.312 171 G CA -0.103 44.992 45.100 -0.007 0.000 0.896 171 G HN 0.191 nan 8.290 nan 0.000 0.574 172 T N -1.672 112.853 114.554 -0.048 0.000 2.916 172 T HA 0.587 4.937 4.350 0.000 0.000 0.305 172 T C 1.270 175.939 174.700 -0.053 0.000 1.119 172 T CA 0.737 62.801 62.100 -0.059 0.000 1.008 172 T CB 1.490 70.299 68.868 -0.097 0.000 1.129 172 T HN 2.025 nan 8.240 nan 0.000 0.480 173 V N 3.165 123.053 119.914 -0.043 0.000 3.541 173 V HA 0.357 4.477 4.120 0.000 0.000 0.267 173 V C 1.584 177.645 176.094 -0.055 0.000 1.213 173 V CA 0.721 62.997 62.300 -0.039 0.000 1.149 173 V CB -0.806 31.003 31.823 -0.022 0.000 0.822 173 V HN 0.791 nan 8.190 nan 0.000 0.462 174 L N 1.155 122.337 121.223 -0.068 0.000 2.627 174 L HA 0.519 4.859 4.340 0.000 0.000 0.232 174 L C 1.300 178.109 176.870 -0.102 0.000 1.150 174 L CA 0.399 55.193 54.840 -0.078 0.000 0.917 174 L CB -0.639 41.373 42.059 -0.079 0.000 1.104 174 L HN 0.460 nan 8.230 nan 0.000 0.445 185 A N 1.894 124.784 122.820 0.116 0.000 2.425 185 A HA 0.547 4.867 4.320 0.000 0.000 0.242 185 A C -1.790 175.942 177.584 0.246 0.000 1.077 185 A CA -0.853 51.267 52.037 0.139 0.000 0.781 185 A CB -0.590 18.446 19.000 0.059 0.000 1.020 185 A HN 0.526 nan 8.150 nan 0.000 0.494 186 P HA -0.159 nan 4.420 nan 0.000 0.215 186 P C 1.674 179.062 177.300 0.148 0.000 1.163 186 P CA 2.168 65.362 63.100 0.156 0.000 0.894 186 P CB 0.112 31.843 31.700 0.052 0.000 0.791 187 S N -1.203 114.540 115.700 0.070 0.000 2.419 187 S HA -0.091 4.379 4.470 0.000 0.000 0.233 187 S C 1.886 176.500 174.600 0.023 0.000 1.016 187 S CA 0.885 59.097 58.200 0.021 0.000 0.974 187 S CB -1.005 62.186 63.200 -0.015 0.000 0.786 187 S HN -0.052 nan 8.310 nan 0.000 0.492 188 V N -0.260 119.675 119.914 0.035 0.000 2.379 188 V HA -0.137 3.983 4.120 0.000 0.000 0.245 188 V C 1.824 177.894 176.094 -0.039 0.000 1.044 188 V CA 1.283 63.555 62.300 -0.047 0.000 1.036 188 V CB -0.709 31.049 31.823 -0.107 0.000 0.664 188 V HN 0.580 nan 8.190 nan 0.000 0.453 189 W N 0.392 121.664 121.300 -0.046 0.000 2.358 189 W HA -0.166 4.494 4.660 0.000 0.000 0.303 189 W C 2.699 179.194 176.519 -0.040 0.000 1.208 189 W CA 1.500 58.823 57.345 -0.037 0.000 1.274 189 W CB -0.431 29.011 29.460 -0.030 0.000 1.138 189 W HN 0.219 nan 8.180 nan 0.000 0.515 190 Q N -0.357 119.556 119.800 0.188 0.000 2.224 190 Q HA -0.189 4.151 4.340 0.000 0.000 0.203 190 Q C 1.659 177.676 176.000 0.029 0.000 0.970 190 Q CA 1.094 56.940 55.803 0.071 0.000 0.865 190 Q CB -0.305 28.424 28.738 -0.015 0.000 0.922 190 Q HN 0.469 nan 8.270 nan 0.000 0.445 191 Q N -0.144 119.658 119.800 0.004 0.000 2.280 191 Q HA 0.092 4.433 4.340 0.000 0.000 0.201 191 Q C -0.311 175.670 176.000 -0.032 0.000 0.890 191 Q CA 0.036 55.824 55.803 -0.025 0.000 0.947 191 Q CB 0.825 29.524 28.738 -0.064 0.000 1.081 191 Q HN 0.092 nan 8.270 nan 0.000 0.502 192 T N 1.728 116.272 114.554 -0.017 0.000 2.794 192 T HA 0.105 4.455 4.350 0.000 0.000 0.296 192 T C 0.221 174.925 174.700 0.006 0.000 0.949 192 T CA -0.117 61.962 62.100 -0.035 0.000 1.101 192 T CB 1.158 69.991 68.868 -0.058 0.000 0.905 192 T HN 0.033 nan 8.240 nan 0.000 0.516 193 T N 3.225 117.778 114.554 -0.003 0.000 2.905 193 T HA 0.340 4.690 4.350 0.000 0.000 0.299 193 T C 1.513 176.235 174.700 0.037 0.000 1.024 193 T CA 1.171 63.283 62.100 0.020 0.000 1.151 193 T CB 0.145 69.019 68.868 0.010 0.000 0.987 193 T HN 0.995 nan 8.240 nan 0.000 0.535 194 G N 2.649 111.483 108.800 0.058 0.000 2.175 194 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 194 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 194 G C 0.415 175.366 174.900 0.086 0.000 0.982 194 G CA 0.163 45.303 45.100 0.068 0.000 0.641 194 G HN 1.216 nan 8.290 nan 0.000 0.527 195 S N 0.062 115.817 115.700 0.093 0.000 2.589 195 S HA 0.658 5.128 4.470 0.000 0.000 0.265 195 S C 1.837 176.506 174.600 0.116 0.000 1.342 195 S CA 0.574 58.841 58.200 0.112 0.000 1.005 195 S CB 1.608 64.874 63.200 0.109 0.000 0.909 195 S HN 1.731 nan 8.310 nan 0.000 0.555 196 A N 1.399 124.286 122.820 0.110 0.000 1.933 196 A HA -0.011 4.309 4.320 0.000 0.000 0.218 196 A C 2.072 179.752 177.584 0.159 0.000 1.175 196 A CA 1.462 53.570 52.037 0.118 0.000 0.628 196 A CB -0.991 18.062 19.000 0.089 0.000 0.814 196 A HN 0.952 nan 8.150 nan 0.000 0.444 197 L N 0.174 121.471 121.223 0.123 0.000 2.017 197 L HA -0.160 4.180 4.340 0.000 0.000 0.208 197 L C 2.866 179.905 176.870 0.281 0.000 1.073 197 L CA 2.629 57.548 54.840 0.131 0.000 0.745 197 L CB -0.556 41.445 42.059 -0.098 0.000 0.894 197 L HN 0.575 nan 8.230 nan 0.000 0.432 198 T N -5.074 109.598 114.554 0.198 0.000 2.867 198 T HA -0.142 4.208 4.350 0.000 0.000 0.268 198 T C 1.722 176.564 174.700 0.237 0.000 1.057 198 T CA 1.547 63.782 62.100 0.226 0.000 1.136 198 T CB -0.914 68.044 68.868 0.150 0.000 0.874 198 T HN 0.337 nan 8.240 nan 0.000 0.466 199 T N 2.076 116.754 114.554 0.208 0.000 2.777 199 T HA 0.136 4.486 4.350 0.000 0.000 0.266 199 T C 2.493 177.334 174.700 0.235 0.000 1.040 199 T CA 1.189 63.402 62.100 0.189 0.000 1.141 199 T CB -0.765 68.195 68.868 0.154 0.000 0.868 199 T HN 0.593 nan 8.240 nan 0.000 0.444 200 A N 1.304 124.309 122.820 0.308 0.000 1.902 200 A HA -0.020 4.300 4.320 0.000 0.000 0.217 200 A C 2.238 180.043 177.584 0.368 0.000 1.181 200 A CA 1.306 53.559 52.037 0.358 0.000 0.623 200 A CB -0.831 18.443 19.000 0.457 0.000 0.818 200 A HN 0.409 nan 8.150 nan 0.000 0.443 201 L N -0.080 121.421 121.223 0.464 0.000 2.017 201 L HA -0.148 4.192 4.340 0.000 0.000 0.208 201 L C 2.478 179.436 176.870 0.148 0.000 1.073 201 L CA 2.522 57.553 54.840 0.318 0.000 0.745 201 L CB -0.584 41.753 42.059 0.463 0.000 0.894 201 L HN 0.482 nan 8.230 nan 0.000 0.432 202 R N -0.709 119.897 120.500 0.178 0.000 2.073 202 R HA -0.164 4.176 4.340 0.000 0.000 0.234 202 R C 1.961 178.329 176.300 0.114 0.000 1.134 202 R CA 1.709 57.889 56.100 0.133 0.000 0.952 202 R CB -0.286 30.101 30.300 0.145 0.000 0.850 202 R HN 0.443 nan 8.270 nan 0.000 0.433 203 N N 0.411 119.198 118.700 0.145 0.000 2.364 203 N HA -0.107 4.633 4.740 0.000 0.000 0.183 203 N C 1.095 176.675 175.510 0.117 0.000 1.022 203 N CA 1.282 54.428 53.050 0.160 0.000 0.883 203 N CB -0.063 38.552 38.487 0.214 0.000 0.965 203 N HN 0.325 nan 8.380 nan 0.000 0.438 204 A N -0.551 122.294 122.820 0.042 0.000 2.275 204 A HA 0.460 4.780 4.320 0.000 0.000 0.212 204 A C 1.428 178.905 177.584 -0.179 0.000 1.201 204 A CA 0.684 52.653 52.037 -0.112 0.000 0.843 204 A CB -0.135 18.725 19.000 -0.233 0.000 0.873 204 A HN 0.276 nan 8.150 nan 0.000 0.492 205 G N -2.033 106.715 108.800 -0.087 0.000 2.144 205 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 205 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 205 G C 1.085 175.928 174.900 -0.096 0.000 0.988 205 G CA 0.294 45.347 45.100 -0.078 0.000 0.659 205 G HN 1.241 nan 8.290 nan 0.000 0.522 206 G N -0.043 108.685 108.800 -0.120 0.000 2.776 206 G HA2 0.248 4.208 3.960 0.000 0.000 0.209 206 G HA3 0.248 4.208 3.960 0.000 0.000 0.209 206 G C 1.335 176.171 174.900 -0.106 0.000 1.145 206 G CA 0.832 45.853 45.100 -0.132 0.000 0.791 206 G HN 0.615 nan 8.290 nan 0.000 0.530 207 L N 0.820 122.030 121.223 -0.022 0.000 2.629 207 L HA 0.183 4.523 4.340 0.000 0.000 0.230 207 L C 0.325 177.219 176.870 0.040 0.000 1.151 207 L CA 0.117 54.936 54.840 -0.035 0.000 0.924 207 L CB 0.086 42.187 42.059 0.070 0.000 1.137 207 L HN -0.009 nan 8.230 nan 0.000 0.457 208 T N 0.362 114.948 114.554 0.055 0.000 2.829 208 T HA 0.274 4.624 4.350 0.000 0.000 0.280 208 T C -0.180 174.494 174.700 -0.042 0.000 0.999 208 T CA -0.564 61.601 62.100 0.109 0.000 0.983 208 T CB 1.754 70.691 68.868 0.114 0.000 0.968 208 T HN 0.215 nan 8.240 nan 0.000 0.446 209 Q N 2.731 122.498 119.800 -0.056 0.000 2.395 209 Q HA 0.299 4.639 4.340 0.000 0.000 0.271 209 Q C 0.109 176.067 176.000 -0.070 0.000 1.026 209 Q CA 0.098 55.845 55.803 -0.093 0.000 0.900 209 Q CB 0.553 29.241 28.738 -0.083 0.000 1.266 209 Q HN 0.680 nan 8.270 nan 0.000 0.430 210 I N 1.295 121.818 120.570 -0.077 0.000 3.445 210 I HA 0.081 4.251 4.170 0.000 0.000 0.288 210 I C 0.428 176.515 176.117 -0.050 0.000 1.198 210 I CA 0.085 61.344 61.300 -0.067 0.000 1.417 210 I CB 1.090 39.043 38.000 -0.079 0.000 1.205 210 I HN 0.668 nan 8.210 nan 0.000 0.448 211 V N -2.636 117.251 119.914 -0.045 0.000 3.113 211 V HA 0.583 4.703 4.120 0.000 0.000 0.316 211 V C -2.796 173.277 176.094 -0.036 0.000 1.125 211 V CA -2.719 59.561 62.300 -0.033 0.000 1.026 211 V CB 0.902 32.711 31.823 -0.024 0.000 1.080 211 V HN -0.147 nan 8.190 nan 0.000 0.444 212 P HA 0.243 nan 4.420 nan 0.000 0.258 212 P C -0.484 176.789 177.300 -0.044 0.000 1.187 212 P CA 0.867 63.947 63.100 -0.032 0.000 0.767 212 P CB 0.060 31.747 31.700 -0.021 0.000 0.770 213 T N 2.594 117.115 114.554 -0.055 0.000 2.876 213 T HA 0.532 4.882 4.350 0.000 0.000 0.289 213 T C -0.356 174.297 174.700 -0.077 0.000 1.014 213 T CA -0.484 61.576 62.100 -0.067 0.000 0.986 213 T CB 1.350 70.178 68.868 -0.067 0.000 1.021 213 T HN 0.072 nan 8.240 nan 0.000 0.458 214 T N 3.731 118.225 114.554 -0.101 0.000 2.812 214 T HA 0.475 4.825 4.350 0.000 0.000 0.282 214 T C -0.577 174.044 174.700 -0.133 0.000 0.990 214 T CA -0.900 61.131 62.100 -0.115 0.000 0.960 214 T CB 0.647 69.424 68.868 -0.153 0.000 0.948 214 T HN 0.418 nan 8.240 nan 0.000 0.438 215 N N 3.214 121.882 118.700 -0.054 0.000 2.479 215 N HA 0.372 5.112 4.740 0.000 0.000 0.261 215 N C -1.214 174.372 175.510 0.126 0.000 0.979 215 N CA -0.465 52.598 53.050 0.022 0.000 0.930 215 N CB 2.293 40.846 38.487 0.112 0.000 1.172 215 N HN 0.532 nan 8.380 nan 0.000 0.499 216 L N 4.115 125.370 121.223 0.052 0.000 2.287 216 L HA 0.515 4.855 4.340 0.000 0.000 0.287 216 L C -1.267 175.837 176.870 0.391 0.000 1.022 216 L CA -0.698 54.246 54.840 0.172 0.000 0.814 216 L CB 0.263 42.381 42.059 0.099 0.000 1.217 216 L HN 0.520 nan 8.230 nan 0.000 0.420 217 Y N 1.847 122.260 120.300 0.189 0.000 2.689 217 Y HA 0.759 5.309 4.550 0.000 0.000 0.333 217 Y C -1.117 174.909 175.900 0.210 0.000 1.190 217 Y CA -1.356 56.864 58.100 0.199 0.000 1.063 217 Y CB 1.404 39.954 38.460 0.150 0.000 1.294 217 Y HN 0.382 nan 8.280 nan 0.000 0.466 218 S N -0.218 115.655 115.700 0.289 0.000 2.536 218 S HA 0.681 5.151 4.470 0.000 0.000 0.287 218 S C 0.449 175.162 174.600 0.189 0.000 1.101 218 S CA -0.154 58.140 58.200 0.157 0.000 0.950 218 S CB 1.463 64.752 63.200 0.148 0.000 1.056 218 S HN 1.347 nan 8.310 nan 0.000 0.481 219 A N 2.515 125.403 122.820 0.113 0.000 2.067 219 A HA 0.042 4.362 4.320 0.000 0.000 0.219 219 A C 1.701 179.342 177.584 0.096 0.000 1.158 219 A CA 1.785 53.895 52.037 0.121 0.000 0.661 219 A CB -0.941 18.107 19.000 0.080 0.000 0.801 219 A HN 1.097 nan 8.150 nan 0.000 0.452 220 T N -2.287 112.312 114.554 0.075 0.000 3.244 220 T HA 0.126 4.476 4.350 0.000 0.000 0.254 220 T C 0.151 174.894 174.700 0.072 0.000 1.024 220 T CA -0.117 62.013 62.100 0.050 0.000 0.920 220 T CB -0.319 68.553 68.868 0.006 0.000 1.042 220 T HN 0.287 nan 8.240 nan 0.000 0.572 221 D N 3.197 123.668 120.400 0.120 0.000 2.434 221 D HA -0.050 4.590 4.640 0.000 0.000 0.252 221 D C 1.224 177.576 176.300 0.087 0.000 1.185 221 D CA 0.112 54.207 54.000 0.157 0.000 0.886 221 D CB 0.918 41.850 40.800 0.221 0.000 1.148 221 D HN 0.555 nan 8.370 nan 0.000 0.483 222 E N 4.713 124.955 120.200 0.071 0.000 2.489 222 E HA -0.066 4.284 4.350 0.000 0.000 0.193 222 E C 0.854 177.425 176.600 -0.048 0.000 1.057 222 E CA 0.154 56.562 56.400 0.013 0.000 0.866 222 E CB 0.245 29.955 29.700 0.016 0.000 0.916 222 E HN 0.435 nan 8.360 nan 0.000 0.500 223 I N 0.523 121.026 120.570 -0.110 0.000 3.565 223 I HA 0.116 4.286 4.170 0.000 0.000 0.287 223 I C 0.694 176.674 176.117 -0.228 0.000 1.193 223 I CA 0.228 61.371 61.300 -0.261 0.000 1.402 223 I CB 0.284 37.914 38.000 -0.617 0.000 1.284 223 I HN -0.162 nan 8.210 nan 0.000 0.454 224 V N 3.837 123.651 119.914 -0.167 0.000 2.370 224 V HA 0.482 4.602 4.120 0.000 0.000 0.283 224 V C -0.302 175.786 176.094 -0.010 0.000 1.023 224 V CA -0.390 61.858 62.300 -0.086 0.000 0.857 224 V CB 1.540 33.340 31.823 -0.039 0.000 0.985 224 V HN 0.274 nan 8.190 nan 0.000 0.443 225 Q N 5.074 124.862 119.800 -0.020 0.000 2.462 225 Q HA 0.504 4.844 4.340 0.000 0.000 0.285 225 Q C -2.878 173.121 176.000 -0.002 0.000 1.035 225 Q CA -1.770 54.037 55.803 0.007 0.000 0.799 225 Q CB 3.391 32.132 28.738 0.005 0.000 1.452 225 Q HN 0.400 nan 8.270 nan 0.000 0.404 226 P HA 0.248 nan 4.420 nan 0.000 0.284 226 P C -0.422 176.913 177.300 0.057 0.000 1.253 226 P CA -0.143 62.978 63.100 0.034 0.000 0.800 226 P CB 1.185 32.901 31.700 0.028 0.000 0.961 227 Q N 1.531 121.398 119.800 0.112 0.000 2.064 227 Q HA 0.102 4.442 4.340 0.000 0.000 0.213 227 Q C 1.205 177.361 176.000 0.259 0.000 0.779 227 Q CA 0.121 56.060 55.803 0.227 0.000 1.032 227 Q CB 0.686 29.602 28.738 0.296 0.000 1.203 227 Q HN 0.428 nan 8.270 nan 0.000 0.457 228 V N -3.269 116.737 119.914 0.153 0.000 3.406 228 V HA 0.150 4.271 4.120 0.000 0.000 0.263 228 V C 1.548 177.706 176.094 0.107 0.000 1.172 228 V CA 0.951 63.321 62.300 0.118 0.000 1.140 228 V CB 0.261 32.130 31.823 0.076 0.000 0.784 228 V HN 0.006 nan 8.190 nan 0.000 0.467 229 S N 0.791 116.560 115.700 0.115 0.000 2.501 229 S HA 0.076 4.546 4.470 0.000 0.000 0.220 229 S C 1.113 175.778 174.600 0.108 0.000 0.997 229 S CA 0.677 58.930 58.200 0.088 0.000 0.919 229 S CB -0.724 62.508 63.200 0.053 0.000 0.778 229 S HN 0.869 nan 8.310 nan 0.000 0.523 230 N N 1.456 120.264 118.700 0.180 0.000 2.738 230 N HA -0.208 4.532 4.740 0.000 0.000 0.249 230 N C -0.414 175.209 175.510 0.189 0.000 1.047 230 N CA 0.432 53.607 53.050 0.208 0.000 0.707 230 N CB -0.912 37.649 38.487 0.122 0.000 0.937 230 N HN 0.554 nan 8.380 nan 0.000 0.545 231 S N -2.093 113.678 115.700 0.120 0.000 2.752 231 S HA 0.538 5.008 4.470 0.000 0.000 0.284 231 S C -2.632 171.612 174.600 -0.593 0.000 1.189 231 S CA -0.858 57.263 58.200 -0.133 0.000 0.835 231 S CB 1.862 65.011 63.200 -0.084 0.000 1.192 231 S HN -0.152 nan 8.310 nan 0.000 0.506 232 P HA 0.068 nan 4.420 nan 0.000 0.223 232 P C 1.175 178.211 177.300 -0.440 0.000 1.144 232 P CA 0.874 63.304 63.100 -1.116 0.000 0.783 232 P CB -0.129 31.212 31.700 -0.597 0.000 0.771 233 L N -1.608 119.474 121.223 -0.236 0.000 2.291 233 L HA -0.039 4.301 4.340 0.000 0.000 0.214 233 L C 0.519 177.355 176.870 -0.056 0.000 1.120 233 L CA 0.567 55.350 54.840 -0.094 0.000 0.799 233 L CB -0.756 41.277 42.059 -0.042 0.000 0.925 233 L HN -0.022 nan 8.230 nan 0.000 0.446 234 D N -0.438 119.933 120.400 -0.050 0.000 2.414 234 D HA -0.063 4.577 4.640 0.000 0.000 0.242 234 D C 1.122 177.382 176.300 -0.066 0.000 1.129 234 D CA 0.234 54.224 54.000 -0.018 0.000 0.885 234 D CB 1.647 42.475 40.800 0.047 0.000 1.198 234 D HN -0.163 nan 8.370 nan 0.000 0.437 235 S N 0.918 116.569 115.700 -0.080 0.000 2.399 235 S HA -0.136 4.334 4.470 0.000 0.000 0.231 235 S C 1.609 176.160 174.600 -0.081 0.000 1.022 235 S CA 1.046 59.212 58.200 -0.057 0.000 0.983 235 S CB 0.130 63.294 63.200 -0.060 0.000 0.803 235 S HN 0.375 nan 8.310 nan 0.000 0.480 236 S N -0.109 115.402 115.700 -0.315 0.000 2.593 236 S HA 0.210 4.680 4.470 0.000 0.000 0.217 236 S C 0.006 174.563 174.600 -0.071 0.000 0.966 236 S CA -0.356 57.636 58.200 -0.348 0.000 0.914 236 S CB -0.167 62.572 63.200 -0.768 0.000 0.776 236 S HN 0.642 nan 8.310 nan 0.000 0.523 237 Y N 2.138 122.321 120.300 -0.195 0.000 2.377 237 Y HA 0.466 5.017 4.550 0.000 0.000 0.330 237 Y C -0.425 175.355 175.900 -0.201 0.000 1.108 237 Y CA -0.466 57.548 58.100 -0.144 0.000 1.308 237 Y CB 0.320 38.674 38.460 -0.177 0.000 1.216 237 Y HN 0.030 nan 8.280 nan 0.000 0.518 238 L N 6.835 127.829 121.223 -0.383 0.000 2.385 238 L HA 0.354 4.694 4.340 0.000 0.000 0.273 238 L C -1.016 175.628 176.870 -0.378 0.000 0.990 238 L CA -1.012 53.613 54.840 -0.358 0.000 0.821 238 L CB 1.349 43.200 42.059 -0.347 0.000 1.279 238 L HN 0.495 nan 8.230 nan 0.000 0.412 239 F N 3.540 123.504 119.950 0.022 0.000 2.578 239 F HA 0.082 4.609 4.527 0.000 0.000 0.376 239 F C 1.348 177.123 175.800 -0.043 0.000 1.085 239 F CA 0.458 58.498 58.000 0.067 0.000 1.260 239 F CB 0.074 39.127 39.000 0.089 0.000 1.095 239 F HN 0.617 nan 8.300 nan 0.000 0.573 240 N N -0.500 118.291 118.700 0.152 0.000 2.965 240 N HA -0.154 4.586 4.740 0.000 0.000 0.232 240 N C 0.320 175.813 175.510 -0.029 0.000 0.913 240 N CA 1.002 54.084 53.050 0.054 0.000 0.981 240 N CB -1.380 37.139 38.487 0.052 0.000 1.077 240 N HN 0.801 nan 8.380 nan 0.000 0.589 241 G N 0.308 109.042 108.800 -0.110 0.000 2.528 241 G HA2 0.438 4.398 3.960 0.000 0.000 0.289 241 G HA3 0.438 4.398 3.960 0.000 0.000 0.289 241 G C 0.073 174.894 174.900 -0.132 0.000 1.192 241 G CA -0.245 44.775 45.100 -0.134 0.000 0.921 241 G HN 0.114 nan 8.290 nan 0.000 0.512 242 K N 1.094 121.442 120.400 -0.087 0.000 2.231 242 K HA 0.152 4.472 4.320 0.000 0.000 0.275 242 K C -0.355 176.217 176.600 -0.046 0.000 1.105 242 K CA -0.444 55.817 56.287 -0.044 0.000 0.931 242 K CB -0.396 32.098 32.500 -0.011 0.000 1.296 242 K HN 0.348 nan 8.250 nan 0.000 0.446 243 N N 3.706 122.365 118.700 -0.068 0.000 2.420 243 N HA 0.152 4.892 4.740 0.000 0.000 0.249 243 N C -1.096 174.486 175.510 0.120 0.000 1.033 243 N CA -0.361 52.703 53.050 0.022 0.000 0.944 243 N CB 1.612 40.005 38.487 -0.158 0.000 1.113 243 N HN 0.144 nan 8.380 nan 0.000 0.502 244 V N 2.634 122.621 119.914 0.121 0.000 2.284 244 V HA 0.181 4.301 4.120 0.000 0.000 0.274 244 V C 0.365 176.359 176.094 -0.168 0.000 1.023 244 V CA -0.735 61.585 62.300 0.034 0.000 0.808 244 V CB 1.239 33.061 31.823 -0.003 0.000 1.035 244 V HN 0.550 nan 8.190 nan 0.000 0.445 245 Q N 3.250 122.846 119.800 -0.341 0.000 2.294 245 Q HA 0.444 4.784 4.340 0.000 0.000 0.257 245 Q C 1.288 177.174 176.000 -0.190 0.000 0.955 245 Q CA 0.206 55.612 55.803 -0.662 0.000 0.936 245 Q CB 1.786 30.192 28.738 -0.552 0.000 1.188 245 Q HN 0.836 nan 8.270 nan 0.000 0.420 246 A N 4.124 126.899 122.820 -0.075 0.000 1.903 246 A HA -0.314 4.006 4.320 0.000 0.000 0.219 246 A C 1.663 179.173 177.584 -0.123 0.000 1.191 246 A CA 2.080 54.101 52.037 -0.026 0.000 0.638 246 A CB -0.316 18.801 19.000 0.194 0.000 0.823 246 A HN 0.851 nan 8.150 nan 0.000 0.451 247 Q N -0.538 119.254 119.800 -0.015 0.000 2.291 247 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 247 Q C 2.141 178.123 176.000 -0.030 0.000 0.970 247 Q CA 1.333 57.136 55.803 0.000 0.000 0.876 247 Q CB -0.626 28.133 28.738 0.035 0.000 0.935 247 Q HN 0.691 nan 8.270 nan 0.000 0.455 248 A N -0.361 122.442 122.820 -0.029 0.000 2.015 248 A HA -0.082 4.238 4.320 0.000 0.000 0.219 248 A C 2.048 179.635 177.584 0.005 0.000 1.163 248 A CA 1.311 53.350 52.037 0.003 0.000 0.646 248 A CB -0.177 18.839 19.000 0.026 0.000 0.806 248 A HN 0.238 nan 8.150 nan 0.000 0.448 249 V N -2.028 117.872 119.914 -0.024 0.000 2.575 249 V HA -0.123 3.997 4.120 0.000 0.000 0.242 249 V C 2.053 178.066 176.094 -0.135 0.000 1.045 249 V CA 1.558 63.852 62.300 -0.010 0.000 1.065 249 V CB -0.271 31.616 31.823 0.107 0.000 0.717 249 V HN 0.620 nan 8.190 nan 0.000 0.467 250 c N 0.381 118.801 118.600 -0.301 0.000 2.799 250 c HA 0.635 5.205 4.570 0.000 0.000 0.267 250 c C 1.304 175.310 174.090 -0.140 0.000 1.257 250 c CA -0.123 55.980 56.329 -0.376 0.000 1.702 250 c CB -1.206 40.718 42.510 -0.977 0.000 1.934 250 c HN 0.812 nan 8.230 nan 0.000 0.594 251 G N 2.017 110.780 108.800 -0.061 0.000 2.707 251 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 251 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 251 G C -1.775 173.149 174.900 0.040 0.000 1.315 251 G CA -0.141 44.958 45.100 -0.002 0.000 0.832 251 G HN 0.016 nan 8.290 nan 0.000 0.573 252 P HA -0.004 nan 4.420 nan 0.000 0.230 252 P C 1.752 179.078 177.300 0.045 0.000 1.158 252 P CA 0.902 64.026 63.100 0.040 0.000 0.769 252 P CB 0.109 31.826 31.700 0.027 0.000 0.807 253 L N -2.238 119.019 121.223 0.057 0.000 2.558 253 L HA 0.155 4.495 4.340 0.000 0.000 0.225 253 L C 1.097 178.014 176.870 0.079 0.000 1.128 253 L CA -0.212 54.658 54.840 0.051 0.000 0.868 253 L CB -0.424 41.661 42.059 0.045 0.000 1.006 253 L HN -0.108 nan 8.230 nan 0.000 0.454 254 F N 1.670 121.583 119.950 -0.062 0.000 2.438 254 F HA 0.265 4.792 4.527 0.000 0.000 0.360 254 F C -0.153 175.608 175.800 -0.066 0.000 1.118 254 F CA -0.468 57.480 58.000 -0.086 0.000 1.164 254 F CB 0.532 39.438 39.000 -0.157 0.000 1.131 254 F HN -0.386 nan 8.300 nan 0.000 0.527 255 V N 8.733 128.350 119.914 -0.495 0.000 2.378 255 V HA 0.427 4.547 4.120 0.000 0.000 0.288 255 V C -0.125 175.660 176.094 -0.515 0.000 1.016 255 V CA -0.670 61.399 62.300 -0.385 0.000 0.840 255 V CB 1.198 32.910 31.823 -0.186 0.000 0.994 255 V HN 0.622 nan 8.190 nan 0.000 0.431 256 I N 1.549 121.873 120.570 -0.410 0.000 2.533 256 I HA 0.769 4.939 4.170 0.000 0.000 0.290 256 I C -0.358 175.714 176.117 -0.075 0.000 1.056 256 I CA -0.784 60.356 61.300 -0.266 0.000 1.057 256 I CB 2.194 40.048 38.000 -0.243 0.000 1.240 256 I HN 0.568 nan 8.210 nan 0.000 0.423 257 D N 2.913 123.302 120.400 -0.018 0.000 2.469 257 D HA 0.088 4.728 4.640 0.000 0.000 0.278 257 D C 1.068 177.467 176.300 0.164 0.000 1.231 257 D CA 0.107 54.149 54.000 0.070 0.000 1.075 257 D CB 0.154 40.994 40.800 0.067 0.000 1.121 257 D HN 0.751 nan 8.370 nan 0.000 0.571 258 H N -0.921 118.232 119.070 0.138 0.000 2.319 258 H HA -0.044 4.512 4.556 0.000 0.000 0.299 258 H C 1.912 177.490 175.328 0.416 0.000 1.092 258 H CA 2.937 59.137 56.048 0.253 0.000 1.302 258 H CB -0.450 29.430 29.762 0.196 0.000 1.373 258 H HN 0.429 nan 8.280 nan 0.000 0.497 259 A N -0.381 122.604 122.820 0.274 0.000 1.968 259 A HA 0.048 4.368 4.320 0.000 0.000 0.217 259 A C 2.665 180.167 177.584 -0.138 0.000 1.169 259 A CA 1.082 53.132 52.037 0.020 0.000 0.638 259 A CB -1.114 17.886 19.000 0.001 0.000 0.812 259 A HN 0.583 nan 8.150 nan 0.000 0.446 260 G N -0.548 108.232 108.800 -0.033 0.000 2.448 260 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 260 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 260 G C 1.674 176.576 174.900 0.003 0.000 1.127 260 G CA 1.228 46.300 45.100 -0.045 0.000 0.766 260 G HN 0.467 nan 8.290 nan 0.000 0.552 261 S N -0.131 115.608 115.700 0.065 0.000 2.419 261 S HA -0.081 4.389 4.470 0.000 0.000 0.233 261 S C 2.031 176.689 174.600 0.096 0.000 1.016 261 S CA 1.099 59.409 58.200 0.182 0.000 0.974 261 S CB -0.082 63.276 63.200 0.264 0.000 0.786 261 S HN 0.325 nan 8.310 nan 0.000 0.492 262 L N 1.377 122.492 121.223 -0.181 0.000 2.221 262 L HA 0.109 4.449 4.340 0.000 0.000 0.202 262 L C 2.259 178.911 176.870 -0.363 0.000 1.074 262 L CA 1.715 56.252 54.840 -0.505 0.000 0.795 262 L CB -0.669 40.875 42.059 -0.858 0.000 0.960 262 L HN 0.370 nan 8.230 nan 0.000 0.458 263 T N -3.125 111.261 114.554 -0.279 0.000 3.044 263 T HA 0.166 4.516 4.350 0.000 0.000 0.250 263 T C 1.006 175.623 174.700 -0.138 0.000 1.081 263 T CA 0.269 62.226 62.100 -0.238 0.000 1.040 263 T CB -0.695 68.017 68.868 -0.261 0.000 0.962 263 T HN 0.434 nan 8.240 nan 0.000 0.506 264 S N 1.071 116.754 115.700 -0.029 0.000 2.580 264 S HA 0.121 4.591 4.470 0.000 0.000 0.266 264 S C 1.312 175.984 174.600 0.120 0.000 1.354 264 S CA -0.250 57.992 58.200 0.071 0.000 1.008 264 S CB 1.110 64.427 63.200 0.196 0.000 0.898 264 S HN 0.281 nan 8.310 nan 0.000 0.555 265 Q N 0.743 120.633 119.800 0.152 0.000 2.124 265 Q HA -0.089 4.252 4.340 0.000 0.000 0.202 265 Q C 1.575 177.734 176.000 0.264 0.000 0.977 265 Q CA 1.918 57.827 55.803 0.178 0.000 0.850 265 Q CB -0.724 28.105 28.738 0.150 0.000 0.901 265 Q HN 0.839 nan 8.270 nan 0.000 0.429 266 F N 0.284 120.333 119.950 0.166 0.000 2.095 266 F HA -0.176 4.352 4.527 0.000 0.000 0.298 266 F C 2.065 177.947 175.800 0.137 0.000 1.104 266 F CA 1.905 59.976 58.000 0.118 0.000 1.232 266 F CB -0.609 38.471 39.000 0.133 0.000 0.987 266 F HN 0.055 nan 8.300 nan 0.000 0.475 267 S N -0.704 115.118 115.700 0.204 0.000 2.382 267 S HA -0.243 4.227 4.470 0.000 0.000 0.228 267 S C 1.766 176.550 174.600 0.306 0.000 1.027 267 S CA 1.316 59.644 58.200 0.214 0.000 0.991 267 S CB -0.881 62.442 63.200 0.205 0.000 0.823 267 S HN 0.643 nan 8.310 nan 0.000 0.469 268 Y N 2.503 122.877 120.300 0.123 0.000 2.200 268 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 268 Y C 2.167 178.158 175.900 0.152 0.000 1.137 268 Y CA 0.854 59.032 58.100 0.131 0.000 1.163 268 Y CB -0.655 37.729 38.460 -0.126 0.000 0.988 268 Y HN 0.028 nan 8.280 nan 0.000 0.518 269 V N -0.839 119.003 119.914 -0.119 0.000 2.343 269 V HA -0.294 3.826 4.120 0.000 0.000 0.247 269 V C 2.367 178.338 176.094 -0.205 0.000 1.051 269 V CA 1.757 63.934 62.300 -0.205 0.000 1.036 269 V CB -0.872 30.909 31.823 -0.069 0.000 0.654 269 V HN 0.338 nan 8.190 nan 0.000 0.451 270 V N 0.829 120.556 119.914 -0.312 0.000 2.358 270 V HA -0.122 3.998 4.120 0.000 0.000 0.246 270 V C 2.630 178.658 176.094 -0.109 0.000 1.047 270 V CA 2.079 64.174 62.300 -0.342 0.000 1.035 270 V CB -1.318 30.134 31.823 -0.619 0.000 0.658 270 V HN 0.597 nan 8.190 nan 0.000 0.452 271 G N -0.355 108.494 108.800 0.081 0.000 2.418 271 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 271 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 271 G C 1.718 176.655 174.900 0.061 0.000 1.158 271 G CA 0.926 46.108 45.100 0.136 0.000 0.771 271 G HN 0.422 nan 8.290 nan 0.000 0.545 272 R N 0.274 120.780 120.500 0.009 0.000 2.081 272 R HA -0.078 4.262 4.340 0.000 0.000 0.235 272 R C 2.728 179.016 176.300 -0.020 0.000 1.131 272 R CA 1.743 57.804 56.100 -0.065 0.000 0.960 272 R CB -0.450 29.626 30.300 -0.374 0.000 0.856 272 R HN 0.371 nan 8.270 nan 0.000 0.436 273 S N -0.236 115.446 115.700 -0.030 0.000 2.356 273 S HA -0.140 4.330 4.470 0.000 0.000 0.223 273 S C 1.976 176.584 174.600 0.013 0.000 1.032 273 S CA 1.305 59.514 58.200 0.015 0.000 1.005 273 S CB -0.236 63.009 63.200 0.075 0.000 0.867 273 S HN 0.534 nan 8.310 nan 0.000 0.449 274 A N 1.311 124.122 122.820 -0.015 0.000 1.902 274 A HA 0.075 4.395 4.320 0.000 0.000 0.217 274 A C 2.230 179.803 177.584 -0.018 0.000 1.181 274 A CA 1.406 53.421 52.037 -0.036 0.000 0.623 274 A CB -0.779 18.158 19.000 -0.106 0.000 0.818 274 A HN 0.585 nan 8.150 nan 0.000 0.443 275 L N -0.660 120.562 121.223 -0.002 0.000 2.141 275 L HA -0.157 4.183 4.340 0.000 0.000 0.209 275 L C 2.698 179.639 176.870 0.118 0.000 1.094 275 L CA 1.690 56.565 54.840 0.057 0.000 0.763 275 L CB -0.329 41.788 42.059 0.096 0.000 0.908 275 L HN 0.617 nan 8.230 nan 0.000 0.437 276 R N -1.005 119.546 120.500 0.086 0.000 2.290 276 R HA 0.111 4.451 4.340 0.000 0.000 0.197 276 R C 1.091 177.418 176.300 0.045 0.000 0.913 276 R CA -0.048 56.097 56.100 0.075 0.000 1.040 276 R CB -0.037 30.301 30.300 0.063 0.000 0.992 276 R HN 0.001 nan 8.270 nan 0.000 0.500 277 S N 1.293 117.013 115.700 0.033 0.000 2.549 277 S HA -0.022 4.448 4.470 0.000 0.000 0.286 277 S C 1.208 175.820 174.600 0.020 0.000 1.314 277 S CA 0.186 58.398 58.200 0.021 0.000 1.062 277 S CB 1.177 64.385 63.200 0.013 0.000 0.865 277 S HN 0.479 nan 8.310 nan 0.000 0.498 278 T N 0.872 115.434 114.554 0.014 0.000 3.085 278 T HA -0.050 4.301 4.350 0.000 0.000 0.263 278 T C 1.617 176.323 174.700 0.010 0.000 1.127 278 T CA 1.103 63.211 62.100 0.013 0.000 1.103 278 T CB -0.659 68.215 68.868 0.009 0.000 0.921 278 T HN 0.748 nan 8.240 nan 0.000 0.510 279 T N -2.523 112.035 114.554 0.006 0.000 3.065 279 T HA 0.454 4.804 4.350 0.000 0.000 0.252 279 T C 1.991 176.691 174.700 0.000 0.000 1.099 279 T CA 0.646 62.747 62.100 0.002 0.000 1.063 279 T CB -0.372 68.496 68.868 0.000 0.000 0.948 279 T HN 0.843 nan 8.240 nan 0.000 0.506 280 G N 0.751 109.552 108.800 0.002 0.000 2.176 280 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 280 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 280 G C -0.198 174.690 174.900 -0.018 0.000 0.979 280 G CA 0.130 45.227 45.100 -0.004 0.000 0.641 280 G HN 0.707 nan 8.290 nan 0.000 0.530 281 Q N -0.256 119.536 119.800 -0.014 0.000 2.413 281 Q HA 0.733 5.073 4.340 0.000 0.000 0.276 281 Q C 0.241 176.241 176.000 -0.000 0.000 1.099 281 Q CA -0.430 55.361 55.803 -0.019 0.000 0.814 281 Q CB 2.118 30.847 28.738 -0.015 0.000 1.379 281 Q HN 0.785 nan 8.270 nan 0.000 0.436 282 A N 1.797 124.620 122.820 0.005 0.000 2.466 282 A HA 0.295 4.615 4.320 0.000 0.000 0.238 282 A C -0.384 177.259 177.584 0.099 0.000 1.074 282 A CA -0.019 52.056 52.037 0.062 0.000 0.774 282 A CB 0.263 19.307 19.000 0.074 0.000 1.015 282 A HN 0.462 nan 8.150 nan 0.000 0.498 283 R N 1.807 122.363 120.500 0.093 0.000 2.445 283 R HA 0.376 4.716 4.340 0.000 0.000 0.308 283 R C 0.909 177.099 176.300 -0.183 0.000 0.961 283 R CA -0.486 55.610 56.100 -0.006 0.000 0.862 283 R CB 1.137 31.418 30.300 -0.031 0.000 1.144 283 R HN 0.775 nan 8.270 nan 0.000 0.447 284 S N 1.789 117.317 115.700 -0.286 0.000 2.402 284 S HA -0.207 4.263 4.470 0.000 0.000 0.233 284 S C 1.708 175.939 174.600 -0.615 0.000 1.030 284 S CA 1.730 59.539 58.200 -0.651 0.000 1.003 284 S CB 0.015 63.041 63.200 -0.290 0.000 0.813 284 S HN 0.745 nan 8.310 nan 0.000 0.477 285 A N 1.255 123.888 122.820 -0.312 0.000 2.172 285 A HA -0.079 4.241 4.320 0.000 0.000 0.216 285 A C 1.401 178.877 177.584 -0.180 0.000 1.154 285 A CA 1.136 53.051 52.037 -0.203 0.000 0.701 285 A CB -0.224 18.709 19.000 -0.111 0.000 0.789 285 A HN 0.320 nan 8.150 nan 0.000 0.465 286 D N -1.796 118.479 120.400 -0.209 0.000 2.350 286 D HA 0.178 4.818 4.640 0.000 0.000 0.213 286 D C -0.147 176.173 176.300 0.034 0.000 1.031 286 D CA 0.579 54.545 54.000 -0.057 0.000 0.861 286 D CB 0.085 40.902 40.800 0.029 0.000 0.926 286 D HN 0.699 nan 8.370 nan 0.000 0.520 287 Y N -1.902 118.390 120.300 -0.012 0.000 2.562 287 Y HA 0.715 5.265 4.550 0.000 0.000 0.345 287 Y C 0.055 175.982 175.900 0.047 0.000 1.045 287 Y CA -1.446 56.658 58.100 0.007 0.000 1.028 287 Y CB 1.262 39.696 38.460 -0.043 0.000 1.297 287 Y HN -0.161 nan 8.280 nan 0.000 0.463 288 G N 0.842 109.799 108.800 0.262 0.000 2.706 288 G HA2 0.354 4.314 3.960 0.000 0.000 0.307 288 G HA3 0.354 4.314 3.960 0.000 0.000 0.307 288 G C -0.685 174.301 174.900 0.144 0.000 1.307 288 G CA -0.447 44.751 45.100 0.164 0.000 0.790 288 G HN 0.825 nan 8.290 nan 0.000 0.503 289 I N 0.524 121.129 120.570 0.058 0.000 2.315 289 I HA -0.117 4.053 4.170 0.000 0.000 0.251 289 I C 2.615 178.736 176.117 0.008 0.000 1.125 289 I CA 2.596 63.896 61.300 -0.000 0.000 1.392 289 I CB -0.117 37.877 38.000 -0.009 0.000 1.065 289 I HN 0.445 nan 8.210 nan 0.000 0.424 290 T N 0.210 114.790 114.554 0.043 0.000 2.962 290 T HA -0.105 4.245 4.350 0.000 0.000 0.270 290 T C 1.296 176.043 174.700 0.078 0.000 1.088 290 T CA 1.457 63.587 62.100 0.051 0.000 1.127 290 T CB -0.320 68.579 68.868 0.052 0.000 0.883 290 T HN 0.428 nan 8.240 nan 0.000 0.493 291 D N 0.418 120.891 120.400 0.123 0.000 2.339 291 D HA 0.077 4.718 4.640 0.000 0.000 0.217 291 D C 0.208 176.641 176.300 0.223 0.000 1.050 291 D CA 0.118 54.235 54.000 0.195 0.000 0.856 291 D CB -0.119 40.830 40.800 0.250 0.000 0.922 291 D HN 0.336 nan 8.370 nan 0.000 0.518 292 c N 2.592 121.191 118.600 -0.002 0.000 3.183 292 c HA 0.148 4.718 4.570 0.000 0.000 0.545 292 c C 0.728 174.802 174.090 -0.027 0.000 1.044 292 c CA -0.914 55.175 56.329 -0.401 0.000 1.117 292 c CB -2.260 39.883 42.510 -0.612 0.000 1.393 292 c HN 0.117 nan 8.230 nan 0.000 0.611 293 N N 2.471 121.302 118.700 0.220 0.000 2.443 293 N HA 0.290 5.030 4.740 0.000 0.000 0.269 293 N C -1.473 174.274 175.510 0.396 0.000 0.985 293 N CA -1.968 51.254 53.050 0.286 0.000 0.921 293 N CB 2.188 40.783 38.487 0.180 0.000 1.195 293 N HN 0.165 nan 8.380 nan 0.000 0.492 294 P HA 0.040 nan 4.420 nan 0.000 0.236 294 P C 0.328 177.652 177.300 0.040 0.000 1.177 294 P CA 0.286 63.439 63.100 0.088 0.000 0.773 294 P CB 0.657 32.273 31.700 -0.140 0.000 0.878 295 L N 1.020 122.276 121.223 0.055 0.000 2.467 295 L HA 0.200 4.540 4.340 0.000 0.000 0.270 295 L C -1.987 174.878 176.870 -0.009 0.000 1.205 295 L CA -2.080 52.765 54.840 0.008 0.000 0.828 295 L CB -0.804 41.259 42.059 0.008 0.000 1.101 295 L HN -0.210 nan 8.230 nan 0.000 0.479 296 P HA -0.010 nan 4.420 nan 0.000 0.268 296 P C -0.170 177.055 177.300 -0.125 0.000 1.204 296 P CA 0.119 63.159 63.100 -0.101 0.000 0.768 296 P CB 0.972 32.599 31.700 -0.121 0.000 0.842 297 A N 3.860 126.572 122.820 -0.181 0.000 1.897 297 A HA -0.192 4.128 4.320 0.000 0.000 0.215 297 A C 1.977 179.349 177.584 -0.354 0.000 1.181 297 A CA 1.588 53.464 52.037 -0.268 0.000 0.620 297 A CB -1.360 17.418 19.000 -0.370 0.000 0.821 297 A HN 0.668 nan 8.150 nan 0.000 0.443 298 N N -0.093 118.388 118.700 -0.365 0.000 2.573 298 N HA -0.043 4.697 4.740 0.000 0.000 0.187 298 N C 0.770 176.150 175.510 -0.217 0.000 1.107 298 N CA 0.678 53.534 53.050 -0.323 0.000 0.918 298 N CB -0.403 37.902 38.487 -0.302 0.000 0.966 298 N HN 0.656 nan 8.380 nan 0.000 0.448 299 D N 0.000 120.292 120.400 -0.180 0.000 6.856 299 D HA 0.000 4.640 4.640 0.000 0.000 0.175 299 D CA 0.000 53.924 54.000 -0.126 0.000 0.868 299 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683