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 1fl1_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQGLYVGGFV DVVXXXXXXX XXXXXXDQVT DYLPVTEPLP ITIEHLPETE DATA SEQUENCE VGWTLGLFQV SHGIFCTGAI TSPAFLELAS RLADTSHVAR APVKNLPKEP DATA SEQUENCE LLEILHTWLP GLSLSSIHPX XXXXXXXXPV FQHVSLCALG RRRGTVAVYG DATA SEQUENCE HDAEWVVSRF SSVSKSERAH ILQHVSSCRL EDLSTPNFVS PLETLMAKAI DATA SEQUENCE DAGFIRDRLD LLKTDRGVAS ILSPVYLKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.377 177.584 -0.346 0.000 1.274 2 A CA 0.000 51.923 52.037 -0.189 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 Q N -0.160 119.564 119.800 -0.127 0.000 2.178 3 Q HA 0.250 4.590 4.340 -0.000 0.000 0.195 3 Q C 1.357 177.311 176.000 -0.076 0.000 0.960 3 Q CA 0.745 56.482 55.803 -0.109 0.000 0.843 3 Q CB 0.079 28.793 28.738 -0.041 0.000 0.927 3 Q HN 0.640 nan 8.270 nan 0.000 0.487 4 G N 0.812 109.592 108.800 -0.034 0.000 2.507 4 G HA2 0.391 4.350 3.960 -0.000 0.000 0.271 4 G HA3 0.391 4.350 3.960 -0.000 0.000 0.271 4 G C -1.104 173.729 174.900 -0.112 0.000 1.189 4 G CA -0.413 44.593 45.100 -0.157 0.000 0.859 4 G HN 0.033 nan 8.290 nan 0.000 0.542 5 L N 1.650 122.742 121.223 -0.218 0.000 2.298 5 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 5 L C -1.344 175.406 176.870 -0.201 0.000 1.013 5 L CA -0.828 53.978 54.840 -0.056 0.000 0.824 5 L CB 0.735 42.807 42.059 0.022 0.000 1.221 5 L HN 0.496 nan 8.230 nan 0.000 0.418 6 Y N 3.413 123.815 120.300 0.171 0.000 2.528 6 Y HA 0.690 5.240 4.550 -0.000 0.000 0.335 6 Y C 0.070 176.060 175.900 0.151 0.000 1.093 6 Y CA -0.672 57.522 58.100 0.156 0.000 1.134 6 Y CB 2.186 40.748 38.460 0.170 0.000 1.253 6 Y HN 0.332 nan 8.280 nan 0.000 0.478 7 V N 0.752 120.814 119.914 0.247 0.000 2.971 7 V HA 0.977 5.097 4.120 -0.000 0.000 0.309 7 V C -0.829 175.240 176.094 -0.043 0.000 1.130 7 V CA -0.249 62.057 62.300 0.011 0.000 0.964 7 V CB 1.956 33.704 31.823 -0.125 0.000 1.029 7 V HN 0.923 nan 8.190 nan 0.000 0.427 8 G N 2.328 111.051 108.800 -0.127 0.000 2.718 8 G HA2 0.880 4.840 3.960 -0.000 0.000 0.295 8 G HA3 0.880 4.840 3.960 -0.000 0.000 0.295 8 G C -0.468 174.165 174.900 -0.445 0.000 1.421 8 G CA -0.065 44.863 45.100 -0.286 0.000 0.902 8 G HN 1.778 nan 8.290 nan 0.000 0.501 9 G N -1.069 106.985 108.800 -1.243 0.000 2.336 9 G HA2 0.488 4.448 3.960 -0.000 0.000 0.300 9 G HA3 0.488 4.448 3.960 -0.000 0.000 0.300 9 G C -1.394 172.854 174.900 -1.086 0.000 1.375 9 G CA -0.984 43.523 45.100 -0.989 0.000 0.885 9 G HN 0.617 nan 8.290 nan 0.000 0.599 10 F N 0.129 119.839 119.950 -0.399 0.000 2.389 10 F HA 0.436 4.963 4.527 -0.000 0.000 0.337 10 F C 1.799 177.494 175.800 -0.175 0.000 1.112 10 F CA 0.323 58.190 58.000 -0.222 0.000 1.192 10 F CB 1.875 40.860 39.000 -0.026 0.000 1.185 10 F HN 0.403 nan 8.300 nan 0.000 0.552 11 V N -2.184 117.744 119.914 0.024 0.000 3.644 11 V HA 0.302 4.421 4.120 -0.000 0.000 0.267 11 V C -0.550 175.571 176.094 0.045 0.000 1.277 11 V CA 0.291 62.579 62.300 -0.020 0.000 1.096 11 V CB 0.042 31.801 31.823 -0.107 0.000 0.828 11 V HN 0.758 nan 8.190 nan 0.000 0.446 12 D N -0.562 119.910 120.400 0.119 0.000 2.795 12 D HA 0.428 5.068 4.640 -0.000 0.000 0.206 12 D C -1.458 174.897 176.300 0.092 0.000 1.278 12 D CA -0.154 53.900 54.000 0.090 0.000 0.839 12 D CB 2.271 43.111 40.800 0.066 0.000 1.700 12 D HN -0.023 nan 8.370 nan 0.000 0.549 13 V N 3.721 123.628 119.914 -0.011 0.000 2.384 13 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 13 V C 0.831 176.892 176.094 -0.055 0.000 1.020 13 V CA -0.860 61.358 62.300 -0.137 0.000 0.850 13 V CB 1.319 32.995 31.823 -0.245 0.000 0.987 13 V HN 0.560 nan 8.190 nan 0.000 0.436 29 Q N 0.019 119.859 119.800 0.066 0.000 2.423 29 Q HA 0.586 4.926 4.340 -0.000 0.000 0.278 29 Q C -0.099 175.993 176.000 0.153 0.000 1.097 29 Q CA -0.062 55.798 55.803 0.096 0.000 0.809 29 Q CB 2.652 31.444 28.738 0.091 0.000 1.391 29 Q HN 1.056 nan 8.270 nan 0.000 0.428 30 V N -2.405 117.625 119.914 0.193 0.000 3.427 30 V HA 0.374 4.494 4.120 -0.000 0.000 0.305 30 V C 1.025 177.331 176.094 0.354 0.000 1.412 30 V CA 0.653 63.147 62.300 0.323 0.000 1.086 30 V CB -0.285 31.767 31.823 0.382 0.000 0.964 30 V HN 0.914 nan 8.190 nan 0.000 0.439 31 T N 0.071 114.757 114.554 0.220 0.000 4.647 31 T HA 0.350 4.699 4.350 -0.000 0.000 0.224 31 T C 0.635 175.395 174.700 0.100 0.000 0.928 31 T CA 0.856 63.046 62.100 0.151 0.000 0.969 31 T CB -0.629 68.300 68.868 0.103 0.000 1.425 31 T HN 0.410 nan 8.240 nan 0.000 1.045 32 D N -1.398 119.058 120.400 0.095 0.000 2.456 32 D HA 0.034 4.674 4.640 -0.000 0.000 0.530 32 D C -0.069 175.983 176.300 -0.413 0.000 1.034 32 D CA -0.010 53.892 54.000 -0.164 0.000 1.092 32 D CB 0.104 40.740 40.800 -0.273 0.000 1.552 32 D HN 0.525 nan 8.370 nan 0.000 0.388 33 Y N 0.370 120.723 120.300 0.087 0.000 2.557 33 Y HA 0.448 4.998 4.550 -0.000 0.000 0.247 33 Y C 0.685 176.688 175.900 0.171 0.000 1.164 33 Y CA -0.072 58.077 58.100 0.082 0.000 1.218 33 Y CB 0.778 39.227 38.460 -0.018 0.000 1.210 33 Y HN -0.193 nan 8.280 nan 0.000 0.529 34 L N 2.563 123.926 121.223 0.233 0.000 2.375 34 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 34 L C -1.914 175.013 176.870 0.094 0.000 1.058 34 L CA -1.945 52.986 54.840 0.152 0.000 0.803 34 L CB 0.905 43.037 42.059 0.122 0.000 1.212 34 L HN -0.059 nan 8.230 nan 0.000 0.451 35 P HA 0.299 nan 4.420 nan 0.000 0.280 35 P C -1.292 175.953 177.300 -0.091 0.000 1.272 35 P CA -0.441 62.630 63.100 -0.049 0.000 0.819 35 P CB 1.874 33.556 31.700 -0.029 0.000 1.122 36 V N 1.199 120.969 119.914 -0.239 0.000 2.313 36 V HA 0.189 4.309 4.120 -0.000 0.000 0.278 36 V C 1.450 177.355 176.094 -0.315 0.000 1.017 36 V CA -0.019 62.187 62.300 -0.157 0.000 0.823 36 V CB 0.601 32.386 31.823 -0.064 0.000 1.010 36 V HN 0.842 nan 8.190 nan 0.000 0.443 37 T N 0.003 114.420 114.554 -0.229 0.000 3.044 37 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 37 T C 0.499 175.124 174.700 -0.125 0.000 1.081 37 T CA 0.007 61.950 62.100 -0.263 0.000 1.040 37 T CB 0.274 69.006 68.868 -0.226 0.000 0.962 37 T HN 0.560 nan 8.240 nan 0.000 0.506 38 E N 2.717 122.873 120.200 -0.073 0.000 2.313 38 E HA 0.272 4.622 4.350 -0.000 0.000 0.276 38 E C -2.607 173.983 176.600 -0.017 0.000 1.031 38 E CA -2.694 53.685 56.400 -0.035 0.000 0.857 38 E CB 0.753 30.448 29.700 -0.010 0.000 1.040 38 E HN 0.147 nan 8.360 nan 0.000 0.408 39 P HA -0.030 nan 4.420 nan 0.000 0.262 39 P C -1.009 176.415 177.300 0.207 0.000 1.199 39 P CA 0.631 63.768 63.100 0.062 0.000 0.763 39 P CB 0.254 31.882 31.700 -0.120 0.000 0.790 40 L N 6.631 128.007 121.223 0.256 0.000 2.331 40 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 40 L C -2.199 174.864 176.870 0.322 0.000 1.022 40 L CA -2.741 52.258 54.840 0.265 0.000 0.812 40 L CB 1.777 43.907 42.059 0.119 0.000 1.257 40 L HN 0.124 nan 8.230 nan 0.000 0.435 41 P HA 0.193 nan 4.420 nan 0.000 0.271 41 P C -0.830 176.378 177.300 -0.154 0.000 1.216 41 P CA 0.049 63.028 63.100 -0.202 0.000 0.776 41 P CB 0.625 32.190 31.700 -0.225 0.000 0.881 42 I N 2.428 122.808 120.570 -0.317 0.000 2.330 42 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 42 I C 0.932 176.860 176.117 -0.315 0.000 1.001 42 I CA -0.171 60.985 61.300 -0.241 0.000 1.193 42 I CB 1.331 39.187 38.000 -0.241 0.000 1.345 42 I HN 0.385 nan 8.210 nan 0.000 0.461 43 T N 4.146 118.544 114.554 -0.260 0.000 2.841 43 T HA 0.692 5.042 4.350 -0.000 0.000 0.276 43 T C -0.336 174.182 174.700 -0.304 0.000 1.003 43 T CA -0.805 61.110 62.100 -0.308 0.000 0.995 43 T CB 1.853 70.489 68.868 -0.387 0.000 1.260 43 T HN 0.287 nan 8.240 nan 0.000 0.581 44 I N 1.583 121.993 120.570 -0.266 0.000 2.389 44 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 44 I C -0.016 175.995 176.117 -0.178 0.000 0.999 44 I CA -0.694 60.460 61.300 -0.242 0.000 1.129 44 I CB 1.448 39.336 38.000 -0.187 0.000 1.288 44 I HN 0.795 nan 8.210 nan 0.000 0.444 45 E N 6.528 126.605 120.200 -0.205 0.000 2.403 45 E HA -0.277 4.073 4.350 -0.000 0.000 0.241 45 E C 0.052 176.620 176.600 -0.053 0.000 1.201 45 E CA 0.746 57.065 56.400 -0.135 0.000 0.721 45 E CB -1.378 28.314 29.700 -0.014 0.000 1.245 45 E HN 0.783 nan 8.360 nan 0.000 0.392 46 H N -3.473 115.584 119.070 -0.023 0.000 2.884 46 H HA -0.225 4.331 4.556 -0.000 0.000 0.289 46 H C 0.628 175.902 175.328 -0.089 0.000 1.142 46 H CA 1.398 57.434 56.048 -0.020 0.000 1.158 46 H CB -1.827 27.994 29.762 0.100 0.000 1.325 46 H HN 0.296 nan 8.280 nan 0.000 0.366 47 L N 2.182 123.387 121.223 -0.029 0.000 2.375 47 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 47 L C -1.367 175.442 176.870 -0.102 0.000 1.107 47 L CA -1.610 53.205 54.840 -0.043 0.000 0.806 47 L CB 0.809 42.847 42.059 -0.035 0.000 1.146 47 L HN -0.099 nan 8.230 nan 0.000 0.447 48 P HA 0.068 nan 4.420 nan 0.000 0.274 48 P C -0.535 176.700 177.300 -0.109 0.000 1.237 48 P CA -0.174 62.869 63.100 -0.095 0.000 0.793 48 P CB 0.841 32.506 31.700 -0.059 0.000 0.977 49 E N -1.244 118.891 120.200 -0.109 0.000 2.791 49 E HA -0.161 4.189 4.350 -0.000 0.000 0.271 49 E C -0.127 176.374 176.600 -0.166 0.000 1.044 49 E CA 1.126 57.454 56.400 -0.119 0.000 0.814 49 E CB -2.217 27.409 29.700 -0.122 0.000 1.400 49 E HN 0.722 nan 8.360 nan 0.000 0.423 50 T N -2.624 111.856 114.554 -0.123 0.000 3.331 50 T HA 0.239 4.589 4.350 -0.000 0.000 0.282 50 T C 0.000 174.712 174.700 0.019 0.000 1.010 50 T CA -0.580 61.505 62.100 -0.025 0.000 0.928 50 T CB 0.184 69.010 68.868 -0.070 0.000 1.154 50 T HN 0.075 nan 8.240 nan 0.000 0.516 51 E N 1.380 121.556 120.200 -0.041 0.000 2.299 51 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 51 E C 1.086 177.532 176.600 -0.257 0.000 1.043 51 E CA -0.317 55.943 56.400 -0.233 0.000 0.895 51 E CB 1.493 31.007 29.700 -0.310 0.000 1.011 51 E HN 0.392 nan 8.360 nan 0.000 0.432 52 V N 0.240 119.869 119.914 -0.474 0.000 3.645 52 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 52 V C 0.689 176.521 176.094 -0.435 0.000 1.356 52 V CA 0.567 62.504 62.300 -0.606 0.000 1.051 52 V CB 0.374 31.533 31.823 -1.107 0.000 0.828 52 V HN 0.701 nan 8.190 nan 0.000 0.441 53 G N -0.844 107.637 108.800 -0.531 0.000 2.356 53 G HA2 0.413 4.373 3.960 -0.000 0.000 0.281 53 G HA3 0.413 4.373 3.960 -0.000 0.000 0.281 53 G C -2.440 172.016 174.900 -0.740 0.000 1.246 53 G CA -0.456 44.349 45.100 -0.491 0.000 0.889 53 G HN 0.291 nan 8.290 nan 0.000 0.486 54 W N 0.196 121.475 121.300 -0.034 0.000 3.033 54 W HA 0.603 5.262 4.660 -0.000 0.000 0.336 54 W C 0.458 176.965 176.519 -0.020 0.000 1.173 54 W CA -0.378 56.954 57.345 -0.022 0.000 1.185 54 W CB 1.557 31.013 29.460 -0.006 0.000 1.425 54 W HN 0.717 nan 8.180 nan 0.000 0.536 55 T N -0.470 114.210 114.554 0.209 0.000 2.913 55 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 55 T C 0.075 174.833 174.700 0.098 0.000 1.029 55 T CA -0.312 61.835 62.100 0.080 0.000 1.104 55 T CB 0.794 69.654 68.868 -0.013 0.000 0.964 55 T HN 0.518 nan 8.240 nan 0.000 0.532 56 L N 1.597 122.863 121.223 0.072 0.000 2.965 56 L HA 0.506 4.846 4.340 -0.000 0.000 0.254 56 L C 0.994 177.889 176.870 0.041 0.000 1.220 56 L CA -0.354 54.543 54.840 0.094 0.000 1.023 56 L CB -0.078 42.083 42.059 0.170 0.000 1.355 56 L HN 1.185 nan 8.230 nan 0.000 0.545 57 G N 0.801 109.530 108.800 -0.119 0.000 2.312 57 G HA2 0.127 4.086 3.960 -0.000 0.000 0.322 57 G HA3 0.127 4.086 3.960 -0.000 0.000 0.322 57 G C -1.638 172.881 174.900 -0.634 0.000 1.645 57 G CA -0.866 43.957 45.100 -0.461 0.000 0.919 57 G HN -0.059 nan 8.290 nan 0.000 0.699 58 L N 1.429 122.063 121.223 -0.981 0.000 2.349 58 L HA 0.770 5.110 4.340 -0.000 0.000 0.278 58 L C -0.813 175.542 176.870 -0.859 0.000 0.996 58 L CA -0.775 53.661 54.840 -0.672 0.000 0.825 58 L CB 1.394 43.149 42.059 -0.508 0.000 1.243 58 L HN 0.481 nan 8.230 nan 0.000 0.412 59 F N 1.194 121.110 119.950 -0.057 0.000 2.577 59 F HA 0.467 4.994 4.527 -0.000 0.000 0.318 59 F C 0.091 175.913 175.800 0.037 0.000 1.065 59 F CA -0.782 57.215 58.000 -0.006 0.000 0.929 59 F CB 1.576 40.570 39.000 -0.010 0.000 1.237 59 F HN 0.280 nan 8.300 nan 0.000 0.468 60 Q N 2.325 122.282 119.800 0.261 0.000 2.256 60 Q HA 0.630 4.970 4.340 -0.000 0.000 0.254 60 Q C -0.825 175.287 176.000 0.187 0.000 0.916 60 Q CA -0.356 55.560 55.803 0.188 0.000 0.932 60 Q CB 1.782 30.607 28.738 0.145 0.000 1.207 60 Q HN 0.688 nan 8.270 nan 0.000 0.426 61 V N -0.249 119.770 119.914 0.174 0.000 3.156 61 V HA 0.506 4.625 4.120 -0.000 0.000 0.310 61 V C 0.987 177.126 176.094 0.076 0.000 1.234 61 V CA -0.571 61.803 62.300 0.122 0.000 1.065 61 V CB 1.321 33.221 31.823 0.129 0.000 1.088 61 V HN 0.724 nan 8.190 nan 0.000 0.451 62 S N -0.075 115.606 115.700 -0.031 0.000 2.372 62 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 62 S C 1.368 175.790 174.600 -0.297 0.000 1.044 62 S CA 2.331 60.399 58.200 -0.220 0.000 1.050 62 S CB -0.635 62.314 63.200 -0.417 0.000 0.901 62 S HN 0.916 nan 8.310 nan 0.000 0.447 63 H N 0.578 119.707 119.070 0.099 0.000 2.529 63 H HA 0.464 5.020 4.556 -0.000 0.000 0.277 63 H C 1.169 176.460 175.328 -0.063 0.000 1.004 63 H CA 0.637 56.673 56.048 -0.021 0.000 1.167 63 H CB 0.099 29.783 29.762 -0.129 0.000 1.445 63 H HN 0.487 nan 8.280 nan 0.000 0.554 64 G N 0.397 109.333 108.800 0.227 0.000 2.339 64 G HA2 0.036 3.996 3.960 -0.000 0.000 0.275 64 G HA3 0.036 3.996 3.960 -0.000 0.000 0.275 64 G C -1.438 173.695 174.900 0.389 0.000 1.323 64 G CA -0.960 44.296 45.100 0.260 0.000 0.927 64 G HN 0.081 nan 8.290 nan 0.000 0.486 65 I N 1.112 121.894 120.570 0.354 0.000 2.307 65 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 65 I C -0.486 175.733 176.117 0.169 0.000 1.021 65 I CA -0.378 61.045 61.300 0.206 0.000 1.224 65 I CB 1.103 39.136 38.000 0.057 0.000 1.376 65 I HN 0.405 nan 8.210 nan 0.000 0.470 66 F N 7.202 127.078 119.950 -0.125 0.000 2.399 66 F HA 0.553 5.080 4.527 -0.000 0.000 0.334 66 F C -0.107 175.516 175.800 -0.295 0.000 1.097 66 F CA -0.322 57.398 58.000 -0.467 0.000 1.076 66 F CB 1.133 39.747 39.000 -0.645 0.000 1.162 66 F HN 0.478 nan 8.300 nan 0.000 0.495 67 C N 4.537 123.217 119.300 -1.034 0.000 2.561 67 C HA 0.872 5.332 4.460 -0.000 0.000 0.319 67 C C -0.824 173.757 174.990 -0.681 0.000 1.198 67 C CA 0.032 58.673 59.018 -0.628 0.000 1.665 67 C CB 1.077 28.529 27.740 -0.480 0.000 2.258 67 C HN 0.952 nan 8.230 nan 0.000 0.493 68 T N 2.983 117.397 114.554 -0.234 0.000 2.909 68 T HA 0.875 5.225 4.350 -0.000 0.000 0.299 68 T C -0.152 174.546 174.700 -0.003 0.000 1.073 68 T CA -0.172 61.889 62.100 -0.065 0.000 0.999 68 T CB 1.773 70.731 68.868 0.151 0.000 1.098 68 T HN 1.311 nan 8.240 nan 0.000 0.477 69 G N 0.179 109.020 108.800 0.068 0.000 2.600 69 G HA2 0.736 4.695 3.960 -0.000 0.000 0.293 69 G HA3 0.736 4.695 3.960 -0.000 0.000 0.293 69 G C -2.017 173.005 174.900 0.203 0.000 1.408 69 G CA -0.442 44.725 45.100 0.111 0.000 0.782 69 G HN 0.933 nan 8.290 nan 0.000 0.482 70 A N -0.088 122.827 122.820 0.159 0.000 2.371 70 A HA 0.713 5.033 4.320 -0.000 0.000 0.311 70 A C -0.825 176.772 177.584 0.021 0.000 1.068 70 A CA -0.580 51.503 52.037 0.077 0.000 0.744 70 A CB 1.191 20.224 19.000 0.056 0.000 1.239 70 A HN 0.582 nan 8.150 nan 0.000 0.435 71 I N 3.571 124.132 120.570 -0.016 0.000 2.291 71 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 71 I C 1.262 177.370 176.117 -0.014 0.000 1.050 71 I CA 0.215 61.505 61.300 -0.017 0.000 1.245 71 I CB 0.174 38.209 38.000 0.058 0.000 1.405 71 I HN 0.838 nan 8.210 nan 0.000 0.478 72 T N 0.341 114.886 114.554 -0.015 0.000 2.955 72 T HA 0.051 4.401 4.350 -0.000 0.000 0.251 72 T C 0.975 175.681 174.700 0.010 0.000 1.002 72 T CA -0.131 61.980 62.100 0.018 0.000 0.970 72 T CB 0.094 69.017 68.868 0.092 0.000 1.091 72 T HN 0.399 nan 8.240 nan 0.000 0.495 73 S N 3.630 119.308 115.700 -0.035 0.000 2.811 73 S HA 0.103 4.573 4.470 -0.000 0.000 0.325 73 S C -1.445 173.145 174.600 -0.018 0.000 1.224 73 S CA -0.949 57.223 58.200 -0.046 0.000 1.125 73 S CB 0.548 63.640 63.200 -0.181 0.000 0.867 73 S HN 0.156 nan 8.310 nan 0.000 0.512 74 P HA -0.034 nan 4.420 nan 0.000 0.216 74 P C 1.404 178.701 177.300 -0.005 0.000 1.153 74 P CA 1.413 64.514 63.100 0.002 0.000 0.848 74 P CB -0.005 31.709 31.700 0.023 0.000 0.787 75 A N -1.169 121.672 122.820 0.035 0.000 1.902 75 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 75 A C 2.142 179.725 177.584 -0.001 0.000 1.181 75 A CA 1.398 53.495 52.037 0.101 0.000 0.623 75 A CB -1.832 17.345 19.000 0.295 0.000 0.818 75 A HN 0.197 nan 8.150 nan 0.000 0.443 76 F N 0.329 119.989 119.950 -0.482 0.000 2.163 76 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 76 F C 1.854 177.486 175.800 -0.280 0.000 1.094 76 F CA 1.416 58.977 58.000 -0.732 0.000 1.290 76 F CB -0.113 38.197 39.000 -1.151 0.000 1.017 76 F HN 0.118 nan 8.300 nan 0.000 0.483 77 L N 0.644 121.698 121.223 -0.282 0.000 2.131 77 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 77 L C 2.911 179.637 176.870 -0.239 0.000 1.092 77 L CA 1.580 56.249 54.840 -0.285 0.000 0.759 77 L CB -1.428 40.562 42.059 -0.116 0.000 0.903 77 L HN 0.401 nan 8.230 nan 0.000 0.435 78 E N 0.443 120.549 120.200 -0.156 0.000 2.046 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 78 E C 2.100 178.632 176.600 -0.114 0.000 0.982 78 E CA 1.193 57.535 56.400 -0.097 0.000 0.800 78 E CB -0.699 28.981 29.700 -0.034 0.000 0.756 78 E HN 0.459 nan 8.360 nan 0.000 0.449 79 L N -0.134 121.020 121.223 -0.116 0.000 1.970 79 L HA -0.125 4.214 4.340 -0.000 0.000 0.212 79 L C 2.974 179.738 176.870 -0.176 0.000 1.071 79 L CA 1.960 56.753 54.840 -0.077 0.000 0.751 79 L CB -0.640 41.463 42.059 0.074 0.000 0.889 79 L HN 0.445 nan 8.230 nan 0.000 0.432 80 A N -1.166 121.437 122.820 -0.361 0.000 1.948 80 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 80 A C 2.469 179.932 177.584 -0.202 0.000 1.177 80 A CA 2.160 54.014 52.037 -0.306 0.000 0.636 80 A CB -0.838 17.809 19.000 -0.589 0.000 0.815 80 A HN 0.567 nan 8.150 nan 0.000 0.449 81 S N -0.860 114.723 115.700 -0.194 0.000 2.368 81 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 81 S C 2.211 176.749 174.600 -0.103 0.000 1.029 81 S CA 1.145 59.267 58.200 -0.130 0.000 0.988 81 S CB -0.337 62.796 63.200 -0.111 0.000 0.838 81 S HN 0.608 nan 8.310 nan 0.000 0.462 82 R N 0.180 120.621 120.500 -0.100 0.000 2.096 82 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 82 R C 2.109 178.352 176.300 -0.095 0.000 1.127 82 R CA 0.912 56.963 56.100 -0.081 0.000 0.968 82 R CB -0.762 29.498 30.300 -0.068 0.000 0.861 82 R HN 0.357 nan 8.270 nan 0.000 0.440 83 L N 0.721 121.868 121.223 -0.127 0.000 1.994 83 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 83 L C 2.538 179.342 176.870 -0.110 0.000 1.071 83 L CA 1.939 56.686 54.840 -0.154 0.000 0.745 83 L CB -1.283 40.630 42.059 -0.243 0.000 0.892 83 L HN 0.139 nan 8.230 nan 0.000 0.431 84 A N -1.012 121.752 122.820 -0.093 0.000 1.972 84 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 84 A C 2.001 179.550 177.584 -0.059 0.000 1.169 84 A CA 1.748 53.744 52.037 -0.068 0.000 0.635 84 A CB -0.600 18.358 19.000 -0.070 0.000 0.810 84 A HN 0.421 nan 8.150 nan 0.000 0.446 85 D N -0.452 119.912 120.400 -0.061 0.000 2.149 85 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 85 D C 2.182 178.457 176.300 -0.042 0.000 0.990 85 D CA 2.146 56.116 54.000 -0.050 0.000 0.839 85 D CB -0.288 40.483 40.800 -0.049 0.000 0.948 85 D HN 0.649 nan 8.370 nan 0.000 0.460 86 T N -2.961 111.566 114.554 -0.045 0.000 3.014 86 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 86 T C 1.161 175.849 174.700 -0.020 0.000 1.060 86 T CA -0.121 61.959 62.100 -0.033 0.000 1.040 86 T CB 0.212 69.058 68.868 -0.038 0.000 0.971 86 T HN -0.040 nan 8.240 nan 0.000 0.497 87 S N 0.959 116.642 115.700 -0.027 0.000 2.569 87 S HA 0.008 4.478 4.470 -0.000 0.000 0.274 87 S C 1.264 175.886 174.600 0.037 0.000 1.353 87 S CA 0.040 58.242 58.200 0.003 0.000 1.023 87 S CB 0.500 63.694 63.200 -0.010 0.000 0.876 87 S HN 0.603 nan 8.310 nan 0.000 0.540 88 H N 2.634 121.697 119.070 -0.012 0.000 2.457 88 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 88 H C 1.635 176.969 175.328 0.009 0.000 1.092 88 H CA 2.279 58.327 56.048 -0.000 0.000 1.309 88 H CB -0.481 29.284 29.762 0.005 0.000 1.382 88 H HN 0.423 nan 8.280 nan 0.000 0.535 89 V N -1.754 118.102 119.914 -0.098 0.000 2.720 89 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 89 V C 2.403 178.417 176.094 -0.133 0.000 1.082 89 V CA 1.381 63.603 62.300 -0.131 0.000 1.101 89 V CB -1.427 30.393 31.823 -0.005 0.000 0.693 89 V HN 0.552 nan 8.190 nan 0.000 0.479 90 A N 0.657 123.412 122.820 -0.108 0.000 1.969 90 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 90 A C 2.449 179.977 177.584 -0.093 0.000 1.169 90 A CA 2.223 54.212 52.037 -0.080 0.000 0.635 90 A CB -0.569 18.397 19.000 -0.056 0.000 0.810 90 A HN 0.823 nan 8.150 nan 0.000 0.445 91 R N -0.887 119.526 120.500 -0.144 0.000 2.397 91 R HA 0.704 5.044 4.340 -0.000 0.000 0.241 91 R C 0.902 177.100 176.300 -0.169 0.000 0.914 91 R CA 0.766 56.794 56.100 -0.120 0.000 1.071 91 R CB -1.390 28.866 30.300 -0.073 0.000 1.116 91 R HN 0.903 nan 8.270 nan 0.000 0.524 92 A N 2.467 125.112 122.820 -0.292 0.000 2.520 92 A HA 0.485 4.804 4.320 -0.000 0.000 0.245 92 A C -2.216 175.318 177.584 -0.084 0.000 1.072 92 A CA -0.931 50.953 52.037 -0.255 0.000 0.761 92 A CB -0.086 18.748 19.000 -0.278 0.000 1.004 92 A HN 0.325 nan 8.150 nan 0.000 0.499 93 P HA 0.147 nan 4.420 nan 0.000 0.267 93 P C -0.287 177.017 177.300 0.007 0.000 1.200 93 P CA -0.182 62.915 63.100 -0.005 0.000 0.772 93 P CB 0.476 32.182 31.700 0.010 0.000 0.855 94 V N 2.346 122.266 119.914 0.010 0.000 2.655 94 V HA 0.239 4.358 4.120 -0.000 0.000 0.300 94 V C 1.320 177.421 176.094 0.012 0.000 1.044 94 V CA 1.232 63.544 62.300 0.019 0.000 1.095 94 V CB 0.183 32.017 31.823 0.018 0.000 0.952 94 V HN 0.729 nan 8.190 nan 0.000 0.485 95 K N 3.811 124.215 120.400 0.007 0.000 2.467 95 K HA 0.208 4.528 4.320 -0.000 0.000 0.231 95 K C 1.124 177.714 176.600 -0.018 0.000 1.065 95 K CA 0.720 57.004 56.287 -0.006 0.000 1.004 95 K CB -0.376 32.117 32.500 -0.012 0.000 1.309 95 K HN 0.655 nan 8.250 nan 0.000 0.462 96 N N -0.344 118.331 118.700 -0.041 0.000 2.273 96 N HA 0.252 4.992 4.740 -0.000 0.000 0.192 96 N C -0.243 175.232 175.510 -0.059 0.000 1.132 96 N CA 0.091 53.114 53.050 -0.044 0.000 0.887 96 N CB 0.927 39.385 38.487 -0.049 0.000 1.048 96 N HN 0.321 nan 8.380 nan 0.000 0.490 97 L N 1.857 123.024 121.223 -0.094 0.000 2.319 97 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 97 L C -2.132 174.759 176.870 0.035 0.000 1.011 97 L CA -1.868 52.915 54.840 -0.094 0.000 0.818 97 L CB 1.901 43.734 42.059 -0.378 0.000 1.316 97 L HN -0.149 nan 8.230 nan 0.000 0.432 98 P HA 0.045 nan 4.420 nan 0.000 0.271 98 P C -1.042 176.369 177.300 0.186 0.000 1.233 98 P CA -0.452 62.708 63.100 0.100 0.000 0.789 98 P CB 0.641 32.381 31.700 0.068 0.000 0.951 99 K N 2.206 122.672 120.400 0.109 0.000 2.412 99 K HA 0.072 4.392 4.320 -0.000 0.000 0.284 99 K C 0.170 176.787 176.600 0.030 0.000 1.046 99 K CA 0.425 56.767 56.287 0.091 0.000 0.999 99 K CB 0.244 32.766 32.500 0.035 0.000 0.941 99 K HN 0.421 nan 8.250 nan 0.000 0.474 100 E N 5.130 125.300 120.200 -0.051 0.000 3.108 100 E HA 0.161 4.511 4.350 -0.000 0.000 0.228 100 E C -2.073 174.419 176.600 -0.180 0.000 1.176 100 E CA -1.791 54.491 56.400 -0.196 0.000 0.881 100 E CB 1.342 30.715 29.700 -0.545 0.000 1.354 100 E HN 0.265 nan 8.360 nan 0.000 0.400 101 P HA -0.203 nan 4.420 nan 0.000 0.216 101 P C 1.637 178.881 177.300 -0.093 0.000 1.154 101 P CA 0.909 63.965 63.100 -0.073 0.000 0.865 101 P CB 0.510 32.175 31.700 -0.058 0.000 0.789 102 L N -1.190 119.967 121.223 -0.110 0.000 1.970 102 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 102 L C 2.338 179.089 176.870 -0.197 0.000 1.071 102 L CA 1.760 56.519 54.840 -0.135 0.000 0.751 102 L CB -0.761 41.241 42.059 -0.095 0.000 0.889 102 L HN -0.056 nan 8.230 nan 0.000 0.432 103 L N -0.655 120.416 121.223 -0.253 0.000 2.046 103 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 103 L C 2.468 179.275 176.870 -0.104 0.000 1.077 103 L CA 1.472 56.147 54.840 -0.274 0.000 0.747 103 L CB -0.644 41.156 42.059 -0.433 0.000 0.896 103 L HN 0.338 nan 8.230 nan 0.000 0.432 104 E N 0.040 120.202 120.200 -0.063 0.000 2.106 104 E HA -0.235 4.114 4.350 -0.000 0.000 0.192 104 E C 2.121 178.782 176.600 0.102 0.000 0.984 104 E CA 1.033 57.502 56.400 0.114 0.000 0.806 104 E CB -0.095 29.661 29.700 0.094 0.000 0.750 104 E HN 0.324 nan 8.360 nan 0.000 0.458 105 I N 1.058 121.640 120.570 0.020 0.000 2.315 105 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 105 I C 1.897 178.072 176.117 0.097 0.000 1.117 105 I CA 1.155 62.491 61.300 0.058 0.000 1.404 105 I CB 0.002 38.011 38.000 0.015 0.000 1.071 105 I HN 0.053 nan 8.210 nan 0.000 0.419 106 L N -0.530 120.634 121.223 -0.098 0.000 2.083 106 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 106 L C 2.385 179.153 176.870 -0.171 0.000 1.083 106 L CA 1.110 55.744 54.840 -0.344 0.000 0.752 106 L CB -1.028 40.359 42.059 -1.119 0.000 0.899 106 L HN 0.326 nan 8.230 nan 0.000 0.433 107 H N -0.907 118.204 119.070 0.068 0.000 2.546 107 H HA -0.031 4.525 4.556 -0.000 0.000 0.277 107 H C 2.064 177.509 175.328 0.194 0.000 1.004 107 H CA 1.346 57.530 56.048 0.226 0.000 1.231 107 H CB 0.113 30.029 29.762 0.257 0.000 1.382 107 H HN 0.321 nan 8.280 nan 0.000 0.580 108 T N -0.577 114.145 114.554 0.280 0.000 3.010 108 T HA -0.090 4.260 4.350 -0.000 0.000 0.252 108 T C 1.710 176.583 174.700 0.288 0.000 1.047 108 T CA 0.312 62.558 62.100 0.243 0.000 1.140 108 T CB 0.228 69.212 68.868 0.193 0.000 0.885 108 T HN 0.363 nan 8.240 nan 0.000 0.464 109 W N 2.021 123.361 121.300 0.066 0.000 2.501 109 W HA 0.347 5.007 4.660 -0.000 0.000 0.309 109 W C 0.028 176.597 176.519 0.082 0.000 1.165 109 W CA 0.313 57.694 57.345 0.060 0.000 1.381 109 W CB -0.375 29.105 29.460 0.032 0.000 1.142 109 W HN 0.043 nan 8.180 nan 0.000 0.509 110 L N 2.603 123.859 121.223 0.056 0.000 2.637 110 L HA 0.251 4.591 4.340 -0.000 0.000 0.241 110 L C -1.544 175.405 176.870 0.131 0.000 1.398 110 L CA -1.165 53.632 54.840 -0.071 0.000 0.895 110 L CB 1.341 43.173 42.059 -0.378 0.000 1.183 110 L HN -0.196 nan 8.230 nan 0.000 0.497 111 P HA 0.006 nan 4.420 nan 0.000 0.241 111 P C 0.702 178.092 177.300 0.150 0.000 1.191 111 P CA 0.472 63.727 63.100 0.257 0.000 0.771 111 P CB 0.618 32.477 31.700 0.264 0.000 0.929 112 G N 0.065 108.914 108.800 0.081 0.000 2.471 112 G HA2 0.632 4.592 3.960 -0.000 0.000 0.332 112 G HA3 0.632 4.592 3.960 -0.000 0.000 0.332 112 G C -1.323 173.561 174.900 -0.026 0.000 1.176 112 G CA -0.597 44.524 45.100 0.035 0.000 0.949 112 G HN 0.029 nan 8.290 nan 0.000 0.488 113 L N 0.411 121.612 121.223 -0.036 0.000 2.365 113 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 113 L C -0.155 176.682 176.870 -0.054 0.000 1.000 113 L CA -0.834 53.957 54.840 -0.081 0.000 0.819 113 L CB 2.411 44.397 42.059 -0.121 0.000 1.284 113 L HN 0.544 nan 8.230 nan 0.000 0.418 114 S N 2.936 118.594 115.700 -0.070 0.000 2.677 114 S HA 0.530 5.000 4.470 -0.000 0.000 0.283 114 S C -1.262 173.350 174.600 0.021 0.000 1.159 114 S CA -0.539 57.661 58.200 0.001 0.000 1.001 114 S CB 1.350 64.587 63.200 0.062 0.000 1.032 114 S HN 0.459 nan 8.310 nan 0.000 0.487 115 L N 5.449 126.669 121.223 -0.005 0.000 2.326 115 L HA 0.761 5.101 4.340 -0.000 0.000 0.278 115 L C -0.015 176.849 176.870 -0.010 0.000 1.092 115 L CA 0.331 55.134 54.840 -0.061 0.000 0.810 115 L CB 1.535 43.498 42.059 -0.159 0.000 1.153 115 L HN 0.709 nan 8.230 nan 0.000 0.439 116 S N 3.220 118.854 115.700 -0.111 0.000 2.472 116 S HA 0.898 5.368 4.470 -0.000 0.000 0.303 116 S C -0.424 174.141 174.600 -0.057 0.000 1.099 116 S CA -0.038 58.048 58.200 -0.189 0.000 1.077 116 S CB 1.482 64.361 63.200 -0.535 0.000 1.031 116 S HN 1.058 nan 8.310 nan 0.000 0.487 117 S N 2.944 118.624 115.700 -0.033 0.000 2.625 117 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 117 S C -0.776 173.756 174.600 -0.113 0.000 1.161 117 S CA -1.140 57.041 58.200 -0.031 0.000 0.820 117 S CB 0.788 64.032 63.200 0.072 0.000 1.137 117 S HN 0.803 nan 8.310 nan 0.000 0.470 118 I N 1.659 122.124 120.570 -0.175 0.000 2.612 118 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 118 I C 1.341 177.369 176.117 -0.148 0.000 1.011 118 I CA -0.477 60.733 61.300 -0.149 0.000 1.326 118 I CB -0.118 37.778 38.000 -0.175 0.000 1.427 118 I HN 1.023 nan 8.210 nan 0.000 0.537 119 H N 4.179 123.184 119.070 -0.108 0.000 2.488 119 H HA 0.617 5.173 4.556 -0.000 0.000 0.347 119 H C -2.264 172.992 175.328 -0.120 0.000 1.174 119 H CA -1.802 54.181 56.048 -0.110 0.000 1.307 119 H CB -0.181 nan 29.762 nan 0.000 1.517 119 H HN 0.600 nan 8.280 nan 0.000 0.554 131 V N -0.510 119.278 119.914 -0.211 0.000 2.788 131 V HA 0.138 4.258 4.120 -0.000 0.000 0.251 131 V C 0.761 176.463 176.094 -0.653 0.000 1.068 131 V CA 1.204 63.203 62.300 -0.502 0.000 1.090 131 V CB -0.514 30.861 31.823 -0.747 0.000 0.710 131 V HN 0.146 nan 8.190 nan 0.000 0.467 132 F N -0.614 119.290 119.950 -0.076 0.000 2.495 132 F HA 0.486 5.013 4.527 0.000 0.000 0.327 132 F C 0.919 176.678 175.800 -0.068 0.000 1.103 132 F CA -0.720 57.224 58.000 -0.093 0.000 0.949 132 F CB 2.073 41.022 39.000 -0.085 0.000 1.142 132 F HN -0.236 nan 8.300 nan 0.000 0.457 133 Q N 0.862 120.707 119.800 0.075 0.000 2.304 133 Q HA 0.132 4.472 4.340 -0.000 0.000 0.204 133 Q C -0.146 175.941 176.000 0.145 0.000 0.936 133 Q CA 0.806 56.660 55.803 0.084 0.000 0.878 133 Q CB 0.376 29.167 28.738 0.090 0.000 0.983 133 Q HN 0.680 nan 8.270 nan 0.000 0.516 134 H N -3.750 115.375 119.070 0.091 0.000 2.917 134 H HA 0.531 5.086 4.556 -0.000 0.000 0.299 134 H C -1.460 173.875 175.328 0.012 0.000 1.418 134 H CA -1.024 55.046 56.048 0.036 0.000 1.138 134 H CB 0.269 30.036 29.762 0.009 0.000 1.830 134 H HN -0.145 nan 8.280 nan 0.000 0.514 135 V N 1.188 121.164 119.914 0.103 0.000 2.495 135 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 135 V C -0.028 176.087 176.094 0.035 0.000 1.031 135 V CA -0.546 61.754 62.300 -0.001 0.000 0.871 135 V CB 1.604 33.368 31.823 -0.098 0.000 0.988 135 V HN 0.784 nan 8.190 nan 0.000 0.432 136 S N 4.870 120.548 115.700 -0.037 0.000 2.472 136 S HA 0.673 5.143 4.470 -0.000 0.000 0.303 136 S C -0.464 174.006 174.600 -0.216 0.000 1.099 136 S CA -0.538 57.545 58.200 -0.195 0.000 1.077 136 S CB 1.165 64.047 63.200 -0.529 0.000 1.031 136 S HN 0.512 nan 8.310 nan 0.000 0.487 137 L N 3.381 124.467 121.223 -0.227 0.000 2.305 137 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 137 L C 0.006 176.755 176.870 -0.202 0.000 1.085 137 L CA -0.566 54.161 54.840 -0.187 0.000 0.813 137 L CB 0.287 42.216 42.059 -0.216 0.000 1.157 137 L HN 0.785 nan 8.230 nan 0.000 0.436 138 C N 0.145 119.368 119.300 -0.128 0.000 3.291 138 C HA 0.716 5.176 4.460 -0.000 0.000 0.316 138 C C 1.301 176.286 174.990 -0.008 0.000 1.391 138 C CA -0.479 58.486 59.018 -0.088 0.000 1.394 138 C CB 1.160 28.852 27.740 -0.081 0.000 1.744 138 C HN 0.898 nan 8.230 nan 0.000 0.461 139 A N 0.014 122.859 122.820 0.041 0.000 1.933 139 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 139 A C 0.494 178.131 177.584 0.088 0.000 1.175 139 A CA 2.122 54.218 52.037 0.098 0.000 0.628 139 A CB -0.376 18.699 19.000 0.125 0.000 0.814 139 A HN 1.450 nan 8.150 nan 0.000 0.444 140 L N -2.549 118.715 121.223 0.067 0.000 2.611 140 L HA 0.599 4.939 4.340 -0.000 0.000 0.260 140 L C -0.047 176.855 176.870 0.053 0.000 0.924 140 L CA 0.083 54.963 54.840 0.065 0.000 0.901 140 L CB 1.063 43.163 42.059 0.068 0.000 1.369 140 L HN 0.178 nan 8.230 nan 0.000 0.415 141 G N 2.611 111.441 108.800 0.050 0.000 2.442 141 G HA2 0.242 4.202 3.960 -0.000 0.000 0.249 141 G HA3 0.242 4.202 3.960 -0.000 0.000 0.249 141 G C 0.414 175.345 174.900 0.051 0.000 1.263 141 G CA -0.082 45.046 45.100 0.046 0.000 0.846 141 G HN 0.933 nan 8.290 nan 0.000 0.555 142 R N 1.032 121.565 120.500 0.056 0.000 2.148 142 R HA 0.055 4.395 4.340 -0.000 0.000 0.223 142 R C 1.571 177.896 176.300 0.043 0.000 1.088 142 R CA 1.151 57.283 56.100 0.053 0.000 0.985 142 R CB -0.084 30.251 30.300 0.058 0.000 0.880 142 R HN 0.562 nan 8.270 nan 0.000 0.451 143 R N 1.763 122.289 120.500 0.042 0.000 2.428 143 R HA 0.339 4.679 4.340 -0.000 0.000 0.294 143 R C -0.552 175.768 176.300 0.034 0.000 1.000 143 R CA -0.669 55.452 56.100 0.035 0.000 0.960 143 R CB 0.181 30.502 30.300 0.035 0.000 1.076 143 R HN 0.124 nan 8.270 nan 0.000 0.475 144 R N 0.568 121.082 120.500 0.023 0.000 2.694 144 R HA 0.333 4.673 4.340 -0.000 0.000 0.268 144 R C 1.231 177.542 176.300 0.017 0.000 1.061 144 R CA 0.661 56.773 56.100 0.020 0.000 1.133 144 R CB 0.610 30.915 30.300 0.007 0.000 1.020 144 R HN 1.495 nan 8.270 nan 0.000 0.475 145 G N 0.677 109.495 108.800 0.029 0.000 2.153 145 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 145 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 145 G C 0.470 175.438 174.900 0.115 0.000 0.994 145 G CA 0.959 46.085 45.100 0.044 0.000 0.698 145 G HN 0.680 nan 8.290 nan 0.000 0.521 146 T N -2.161 112.454 114.554 0.102 0.000 3.284 146 T HA 0.544 4.894 4.350 -0.000 0.000 0.249 146 T C 0.564 175.326 174.700 0.104 0.000 0.944 146 T CA 0.166 62.334 62.100 0.113 0.000 0.919 146 T CB 1.103 70.011 68.868 0.066 0.000 1.089 146 T HN 0.929 nan 8.240 nan 0.000 0.576 147 V N 1.824 121.827 119.914 0.149 0.000 2.546 147 V HA 0.748 4.868 4.120 -0.000 0.000 0.284 147 V C 0.441 176.635 176.094 0.167 0.000 1.050 147 V CA -0.665 61.721 62.300 0.144 0.000 0.981 147 V CB 0.578 32.486 31.823 0.142 0.000 0.990 147 V HN 0.805 nan 8.190 nan 0.000 0.474 148 A N 5.732 128.606 122.820 0.090 0.000 2.264 148 A HA 0.784 5.104 4.320 -0.000 0.000 0.304 148 A C -0.690 176.958 177.584 0.107 0.000 1.100 148 A CA -0.499 51.523 52.037 -0.026 0.000 0.839 148 A CB 1.403 20.173 19.000 -0.384 0.000 1.121 148 A HN 0.912 nan 8.150 nan 0.000 0.496 149 V N 1.112 121.051 119.914 0.043 0.000 2.483 149 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 149 V C -1.483 174.644 176.094 0.055 0.000 1.027 149 V CA -0.260 62.163 62.300 0.204 0.000 0.855 149 V CB 1.043 32.933 31.823 0.111 0.000 0.995 149 V HN 0.758 nan 8.190 nan 0.000 0.424 150 Y N 2.507 123.002 120.300 0.325 0.000 2.387 150 Y HA 0.863 5.413 4.550 -0.000 0.000 0.336 150 Y C 0.764 176.870 175.900 0.342 0.000 1.067 150 Y CA -0.126 58.074 58.100 0.166 0.000 1.114 150 Y CB 2.329 40.706 38.460 -0.137 0.000 1.208 150 Y HN 0.781 nan 8.280 nan 0.000 0.458 151 G N 0.166 109.207 108.800 0.400 0.000 2.559 151 G HA2 0.232 4.192 3.960 -0.000 0.000 0.291 151 G HA3 0.232 4.192 3.960 -0.000 0.000 0.291 151 G C -0.993 174.017 174.900 0.184 0.000 1.424 151 G CA -0.679 44.610 45.100 0.315 0.000 0.786 151 G HN 0.765 nan 8.290 nan 0.000 0.485 152 H N -1.085 118.146 119.070 0.268 0.000 2.592 152 H HA 0.214 4.769 4.556 -0.000 0.000 0.265 152 H C -0.281 175.285 175.328 0.397 0.000 0.955 152 H CA 0.259 56.460 56.048 0.254 0.000 1.175 152 H CB 1.042 30.857 29.762 0.089 0.000 1.433 152 H HN 0.297 nan 8.280 nan 0.000 0.537 153 D N 0.392 121.058 120.400 0.444 0.000 2.453 153 D HA 0.224 4.864 4.640 -0.000 0.000 0.238 153 D C 0.966 177.417 176.300 0.252 0.000 1.088 153 D CA -0.239 53.957 54.000 0.326 0.000 0.854 153 D CB 1.133 42.088 40.800 0.259 0.000 1.076 153 D HN 0.206 nan 8.370 nan 0.000 0.533 154 A N 4.099 126.835 122.820 -0.139 0.000 1.892 154 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 154 A C 1.869 179.440 177.584 -0.022 0.000 1.188 154 A CA 1.858 53.712 52.037 -0.304 0.000 0.631 154 A CB -0.495 18.058 19.000 -0.745 0.000 0.822 154 A HN 0.732 nan 8.150 nan 0.000 0.447 155 E N -1.652 118.559 120.200 0.018 0.000 2.051 155 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 155 E C 1.854 178.533 176.600 0.132 0.000 0.991 155 E CA 1.524 57.960 56.400 0.059 0.000 0.799 155 E CB -0.339 29.399 29.700 0.062 0.000 0.748 155 E HN 0.774 nan 8.360 nan 0.000 0.449 156 W N 0.967 122.291 121.300 0.040 0.000 2.335 156 W HA -0.241 4.419 4.660 -0.000 0.000 0.311 156 W C 2.007 178.581 176.519 0.092 0.000 1.213 156 W CA 1.852 59.236 57.345 0.065 0.000 1.274 156 W CB -0.561 28.952 29.460 0.089 0.000 1.148 156 W HN -0.070 nan 8.180 nan 0.000 0.498 157 V N 0.458 120.506 119.914 0.223 0.000 2.252 157 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 157 V C 2.100 178.250 176.094 0.093 0.000 1.056 157 V CA 2.217 64.569 62.300 0.087 0.000 1.022 157 V CB -1.402 30.590 31.823 0.281 0.000 0.641 157 V HN 0.165 nan 8.190 nan 0.000 0.445 158 V N 0.842 120.835 119.914 0.132 0.000 2.453 158 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 158 V C 2.593 178.733 176.094 0.077 0.000 1.048 158 V CA 1.881 64.276 62.300 0.159 0.000 1.049 158 V CB -0.749 31.072 31.823 -0.004 0.000 0.672 158 V HN 0.761 nan 8.190 nan 0.000 0.457 159 S N 0.303 115.976 115.700 -0.045 0.000 2.469 159 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 159 S C 1.948 176.438 174.600 -0.182 0.000 0.998 159 S CA 0.724 58.867 58.200 -0.094 0.000 0.957 159 S CB -0.399 62.750 63.200 -0.086 0.000 0.764 159 S HN 0.391 nan 8.310 nan 0.000 0.514 160 R N 0.740 121.043 120.500 -0.329 0.000 2.189 160 R HA 0.260 4.600 4.340 -0.000 0.000 0.223 160 R C -0.332 175.668 176.300 -0.500 0.000 1.092 160 R CA 0.072 55.847 56.100 -0.543 0.000 0.989 160 R CB -1.000 28.807 30.300 -0.822 0.000 0.876 160 R HN 0.538 nan 8.270 nan 0.000 0.457 161 F N 0.714 120.605 119.950 -0.099 0.000 2.377 161 F HA 0.121 4.648 4.527 -0.000 0.000 0.360 161 F C 1.454 177.238 175.800 -0.026 0.000 1.147 161 F CA -0.418 57.579 58.000 -0.006 0.000 1.170 161 F CB 0.849 39.876 39.000 0.045 0.000 1.339 161 F HN -0.041 nan 8.300 nan 0.000 0.552 162 S N -0.451 115.287 115.700 0.063 0.000 2.507 162 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 162 S C 1.736 176.385 174.600 0.082 0.000 0.988 162 S CA 0.850 59.072 58.200 0.037 0.000 0.944 162 S CB -0.488 62.705 63.200 -0.012 0.000 0.762 162 S HN 0.565 nan 8.310 nan 0.000 0.526 163 S N 0.301 116.097 115.700 0.159 0.000 2.562 163 S HA 0.237 4.706 4.470 -0.000 0.000 0.221 163 S C 0.378 175.179 174.600 0.335 0.000 0.975 163 S CA -0.316 57.994 58.200 0.184 0.000 0.918 163 S CB -0.290 62.952 63.200 0.070 0.000 0.772 163 S HN 0.311 nan 8.310 nan 0.000 0.531 164 V N 3.888 123.922 119.914 0.200 0.000 2.333 164 V HA 0.419 4.539 4.120 -0.000 0.000 0.274 164 V C 0.704 176.800 176.094 0.003 0.000 1.028 164 V CA -0.710 61.614 62.300 0.041 0.000 0.851 164 V CB 0.652 32.346 31.823 -0.216 0.000 1.000 164 V HN 0.578 nan 8.190 nan 0.000 0.456 165 S N 4.360 120.065 115.700 0.009 0.000 2.572 165 S HA 0.050 4.520 4.470 -0.000 0.000 0.267 165 S C 1.297 175.874 174.600 -0.038 0.000 1.361 165 S CA 0.207 58.404 58.200 -0.005 0.000 1.009 165 S CB 0.660 63.855 63.200 -0.007 0.000 0.888 165 S HN 0.784 nan 8.310 nan 0.000 0.553 166 K N 1.006 121.388 120.400 -0.029 0.000 2.032 166 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 166 K C 2.370 178.942 176.600 -0.046 0.000 1.048 166 K CA 1.913 58.178 56.287 -0.036 0.000 0.927 166 K CB -0.702 31.783 32.500 -0.024 0.000 0.712 166 K HN 0.845 nan 8.250 nan 0.000 0.441 167 S N 0.502 116.176 115.700 -0.043 0.000 2.368 167 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 167 S C 1.792 176.362 174.600 -0.050 0.000 1.030 167 S CA 1.294 59.465 58.200 -0.048 0.000 0.999 167 S CB -0.394 62.775 63.200 -0.050 0.000 0.844 167 S HN 0.405 nan 8.310 nan 0.000 0.459 168 E N 1.241 121.406 120.200 -0.060 0.000 2.058 168 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 168 E C 2.413 178.925 176.600 -0.147 0.000 0.997 168 E CA 1.155 57.507 56.400 -0.080 0.000 0.801 168 E CB -0.205 29.436 29.700 -0.099 0.000 0.746 168 E HN 0.533 nan 8.360 nan 0.000 0.450 169 R N 0.688 121.095 120.500 -0.155 0.000 2.070 169 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 169 R C 2.303 178.525 176.300 -0.130 0.000 1.137 169 R CA 1.399 57.392 56.100 -0.178 0.000 0.945 169 R CB -0.292 29.930 30.300 -0.130 0.000 0.845 169 R HN 0.152 nan 8.270 nan 0.000 0.430 170 A N 0.686 123.458 122.820 -0.080 0.000 1.948 170 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 170 A C 2.152 179.708 177.584 -0.047 0.000 1.177 170 A CA 1.830 53.834 52.037 -0.056 0.000 0.636 170 A CB -1.052 17.924 19.000 -0.040 0.000 0.815 170 A HN 0.703 nan 8.150 nan 0.000 0.449 171 H N -0.524 118.437 119.070 -0.182 0.000 2.299 171 H HA -0.078 4.478 4.556 -0.000 0.000 0.302 171 H C 2.067 177.223 175.328 -0.287 0.000 1.078 171 H CA 1.640 57.551 56.048 -0.229 0.000 1.323 171 H CB -0.121 29.493 29.762 -0.247 0.000 1.381 171 H HN 0.450 nan 8.280 nan 0.000 0.498 172 I N 1.010 121.279 120.570 -0.501 0.000 2.151 172 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 172 I C 2.617 178.623 176.117 -0.185 0.000 1.080 172 I CA 1.164 62.140 61.300 -0.539 0.000 1.339 172 I CB -0.257 37.515 38.000 -0.380 0.000 1.039 172 I HN 0.308 nan 8.210 nan 0.000 0.409 173 L N 0.046 121.189 121.223 -0.133 0.000 2.131 173 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 173 L C 2.660 179.497 176.870 -0.055 0.000 1.092 173 L CA 1.191 55.989 54.840 -0.069 0.000 0.759 173 L CB -0.622 41.397 42.059 -0.066 0.000 0.903 173 L HN 0.403 nan 8.230 nan 0.000 0.435 174 Q N -0.535 119.207 119.800 -0.095 0.000 2.096 174 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 174 Q C 2.229 178.154 176.000 -0.125 0.000 0.982 174 Q CA 1.498 57.232 55.803 -0.115 0.000 0.850 174 Q CB 0.017 28.666 28.738 -0.147 0.000 0.901 174 Q HN 0.543 nan 8.270 nan 0.000 0.422 175 H N -0.688 118.369 119.070 -0.022 0.000 2.357 175 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 175 H C 2.254 177.623 175.328 0.068 0.000 1.082 175 H CA 1.496 57.576 56.048 0.054 0.000 1.342 175 H CB 0.018 29.869 29.762 0.148 0.000 1.389 175 H HN 0.149 nan 8.280 nan 0.000 0.511 176 V N 1.193 121.207 119.914 0.167 0.000 2.287 176 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 176 V C 2.629 178.784 176.094 0.101 0.000 1.053 176 V CA 2.159 64.535 62.300 0.126 0.000 1.027 176 V CB -0.702 31.143 31.823 0.037 0.000 0.646 176 V HN 0.530 nan 8.190 nan 0.000 0.447 177 S N 0.755 116.487 115.700 0.053 0.000 2.453 177 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 177 S C 1.892 176.525 174.600 0.056 0.000 1.005 177 S CA 1.120 59.350 58.200 0.050 0.000 0.949 177 S CB -0.549 62.663 63.200 0.019 0.000 0.774 177 S HN 0.723 nan 8.310 nan 0.000 0.510 178 S N -0.321 115.413 115.700 0.056 0.000 2.603 178 S HA 0.135 4.604 4.470 -0.000 0.000 0.229 178 S C 0.579 175.222 174.600 0.072 0.000 0.972 178 S CA -0.047 58.185 58.200 0.054 0.000 0.935 178 S CB -1.150 62.077 63.200 0.045 0.000 0.769 178 S HN 0.649 nan 8.310 nan 0.000 0.536 179 C N 2.205 121.558 119.300 0.089 0.000 2.408 179 C HA 0.820 5.280 4.460 -0.000 0.000 0.321 179 C C 0.456 175.496 174.990 0.083 0.000 1.245 179 C CA -0.496 58.570 59.018 0.081 0.000 1.523 179 C CB 0.303 28.099 27.740 0.093 0.000 2.178 179 C HN 0.674 nan 8.230 nan 0.000 0.488 180 R N 5.642 126.176 120.500 0.057 0.000 2.205 180 R HA 0.476 4.816 4.340 -0.000 0.000 0.342 180 R C 0.786 177.117 176.300 0.051 0.000 1.058 180 R CA -0.261 55.873 56.100 0.057 0.000 0.904 180 R CB -0.485 29.837 30.300 0.037 0.000 1.089 180 R HN 0.973 nan 8.270 nan 0.000 0.471 181 L N 0.944 122.212 121.223 0.076 0.000 2.270 181 L HA -0.224 4.116 4.340 -0.000 0.000 0.217 181 L C 2.656 179.555 176.870 0.047 0.000 1.107 181 L CA 1.930 56.812 54.840 0.070 0.000 0.772 181 L CB -0.302 41.800 42.059 0.071 0.000 0.902 181 L HN 0.760 nan 8.230 nan 0.000 0.439 182 E N -0.113 120.109 120.200 0.038 0.000 2.409 182 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 182 E C 1.174 177.783 176.600 0.015 0.000 1.024 182 E CA 1.149 57.566 56.400 0.028 0.000 0.861 182 E CB -0.299 29.417 29.700 0.025 0.000 0.788 182 E HN 0.569 nan 8.360 nan 0.000 0.521 183 D N -0.533 119.867 120.400 0.000 0.000 2.398 183 D HA 0.190 4.830 4.640 -0.000 0.000 0.210 183 D C 0.284 176.542 176.300 -0.071 0.000 1.094 183 D CA -0.128 53.857 54.000 -0.026 0.000 0.839 183 D CB 0.284 41.067 40.800 -0.027 0.000 0.963 183 D HN 0.355 nan 8.370 nan 0.000 0.506 184 L N 1.899 123.080 121.223 -0.071 0.000 2.380 184 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 184 L C 1.024 177.851 176.870 -0.073 0.000 1.138 184 L CA -0.359 54.368 54.840 -0.188 0.000 0.832 184 L CB 1.004 42.990 42.059 -0.123 0.000 1.124 184 L HN -0.087 nan 8.230 nan 0.000 0.454 185 S N 0.799 116.398 115.700 -0.168 0.000 2.576 185 S HA 0.100 4.570 4.470 -0.000 0.000 0.272 185 S C 0.146 174.951 174.600 0.343 0.000 1.352 185 S CA -0.922 57.317 58.200 0.064 0.000 1.021 185 S CB 0.363 63.577 63.200 0.023 0.000 0.887 185 S HN 0.581 nan 8.310 nan 0.000 0.542 186 T N 4.034 118.736 114.554 0.247 0.000 2.817 186 T HA 0.282 4.632 4.350 -0.000 0.000 0.295 186 T C -2.182 172.670 174.700 0.253 0.000 0.958 186 T CA -0.536 61.701 62.100 0.228 0.000 1.157 186 T CB -0.229 68.721 68.868 0.138 0.000 0.898 186 T HN 0.494 nan 8.240 nan 0.000 0.536 187 P HA 0.078 nan 4.420 nan 0.000 0.269 187 P C 0.042 177.363 177.300 0.036 0.000 1.209 187 P CA -0.326 62.754 63.100 -0.033 0.000 0.776 187 P CB 0.380 31.952 31.700 -0.215 0.000 0.876 188 N N 2.482 121.183 118.700 0.002 0.000 2.663 188 N HA 0.113 4.853 4.740 -0.000 0.000 0.250 188 N C -1.216 174.338 175.510 0.073 0.000 1.129 188 N CA -0.290 52.784 53.050 0.039 0.000 0.995 188 N CB -0.309 38.183 38.487 0.008 0.000 1.324 188 N HN 0.259 nan 8.380 nan 0.000 0.512 189 F N 4.947 124.868 119.950 -0.047 0.000 2.363 189 F HA 0.220 4.747 4.527 -0.000 0.000 0.366 189 F C 0.431 176.234 175.800 0.006 0.000 1.083 189 F CA -0.652 57.328 58.000 -0.033 0.000 1.176 189 F CB 0.544 39.539 39.000 -0.008 0.000 1.432 189 F HN 0.195 nan 8.300 nan 0.000 0.482 190 V N 0.421 120.179 119.914 -0.260 0.000 3.485 190 V HA 0.247 4.367 4.120 -0.000 0.000 0.280 190 V C 0.906 176.838 176.094 -0.270 0.000 1.495 190 V CA 0.267 62.446 62.300 -0.201 0.000 1.018 190 V CB -0.379 31.398 31.823 -0.077 0.000 0.818 190 V HN 0.543 nan 8.190 nan 0.000 0.436 191 S N 2.959 118.446 115.700 -0.355 0.000 2.593 191 S HA 0.111 4.581 4.470 -0.000 0.000 0.303 191 S C -1.848 172.619 174.600 -0.222 0.000 1.267 191 S CA -0.056 57.984 58.200 -0.267 0.000 1.047 191 S CB 0.036 63.065 63.200 -0.285 0.000 0.777 191 S HN 0.506 nan 8.310 nan 0.000 0.498 192 P HA 0.060 nan 4.420 nan 0.000 0.266 192 P C 0.797 178.060 177.300 -0.061 0.000 1.195 192 P CA -0.451 62.602 63.100 -0.078 0.000 0.768 192 P CB 0.426 32.097 31.700 -0.049 0.000 0.838 193 L N 3.522 124.725 121.223 -0.034 0.000 2.131 193 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 193 L C 1.778 178.654 176.870 0.010 0.000 1.092 193 L CA 1.974 56.816 54.840 0.004 0.000 0.759 193 L CB -1.033 41.032 42.059 0.009 0.000 0.903 193 L HN 0.306 nan 8.230 nan 0.000 0.435 194 E N -0.874 119.324 120.200 -0.004 0.000 2.097 194 E HA -0.209 4.140 4.350 -0.000 0.000 0.196 194 E C 2.043 178.651 176.600 0.013 0.000 1.000 194 E CA 2.063 58.463 56.400 -0.000 0.000 0.804 194 E CB -0.520 29.176 29.700 -0.007 0.000 0.740 194 E HN 0.499 nan 8.360 nan 0.000 0.454 195 T N 0.745 115.304 114.554 0.009 0.000 2.759 195 T HA -0.143 4.206 4.350 -0.000 0.000 0.269 195 T C 1.839 176.574 174.700 0.059 0.000 1.042 195 T CA 1.053 63.165 62.100 0.020 0.000 1.140 195 T CB -0.218 68.649 68.868 -0.002 0.000 0.864 195 T HN 0.079 nan 8.240 nan 0.000 0.455 196 L N 0.003 121.279 121.223 0.090 0.000 2.072 196 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 196 L C 2.682 179.649 176.870 0.161 0.000 1.079 196 L CA 0.966 55.921 54.840 0.191 0.000 0.752 196 L CB -0.495 41.751 42.059 0.312 0.000 0.906 196 L HN 0.243 nan 8.230 nan 0.000 0.436 197 M N -0.105 119.539 119.600 0.073 0.000 2.108 197 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 197 M C 2.371 178.697 176.300 0.044 0.000 1.066 197 M CA 2.035 57.348 55.300 0.022 0.000 1.107 197 M CB -0.103 32.490 32.600 -0.012 0.000 1.356 197 M HN 0.286 nan 8.290 nan 0.000 0.406 198 A N 0.517 123.366 122.820 0.048 0.000 1.908 198 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 198 A C 2.053 179.682 177.584 0.074 0.000 1.181 198 A CA 1.686 53.751 52.037 0.046 0.000 0.627 198 A CB -0.587 18.434 19.000 0.034 0.000 0.818 198 A HN 0.425 nan 8.150 nan 0.000 0.445 199 K N -0.161 120.300 120.400 0.102 0.000 2.097 199 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 199 K C 2.273 178.969 176.600 0.159 0.000 1.049 199 K CA 1.308 57.673 56.287 0.130 0.000 0.933 199 K CB -0.764 31.828 32.500 0.154 0.000 0.717 199 K HN 0.464 nan 8.250 nan 0.000 0.442 200 A N 1.407 124.331 122.820 0.172 0.000 1.902 200 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 200 A C 2.297 179.951 177.584 0.116 0.000 1.181 200 A CA 1.239 53.370 52.037 0.157 0.000 0.623 200 A CB -0.554 18.472 19.000 0.043 0.000 0.818 200 A HN 0.193 nan 8.150 nan 0.000 0.443 201 I N -0.007 120.618 120.570 0.091 0.000 2.179 201 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 201 I C 1.809 178.016 176.117 0.151 0.000 1.088 201 I CA 1.559 62.920 61.300 0.102 0.000 1.357 201 I CB -0.522 37.516 38.000 0.064 0.000 1.051 201 I HN 0.242 nan 8.210 nan 0.000 0.409 202 D N 1.131 121.606 120.400 0.125 0.000 2.182 202 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 202 D C 2.222 178.630 176.300 0.180 0.000 0.986 202 D CA 1.471 55.555 54.000 0.139 0.000 0.847 202 D CB -0.193 40.666 40.800 0.098 0.000 0.942 202 D HN 0.377 nan 8.370 nan 0.000 0.467 203 A N 0.819 123.735 122.820 0.159 0.000 1.902 203 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 203 A C 2.394 180.055 177.584 0.129 0.000 1.181 203 A CA 1.937 54.060 52.037 0.145 0.000 0.623 203 A CB -1.077 18.015 19.000 0.153 0.000 0.818 203 A HN 0.306 nan 8.150 nan 0.000 0.443 204 G N -2.371 106.510 108.800 0.135 0.000 2.535 204 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 204 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 204 G C 0.948 175.801 174.900 -0.078 0.000 1.122 204 G CA 0.752 45.879 45.100 0.044 0.000 0.769 204 G HN 0.458 nan 8.290 nan 0.000 0.549 205 F N 0.237 120.208 119.950 0.036 0.000 2.653 205 F HA 0.447 4.974 4.527 -0.000 0.000 0.304 205 F C 0.896 176.716 175.800 0.032 0.000 1.092 205 F CA -0.745 57.273 58.000 0.030 0.000 1.279 205 F CB 0.484 39.499 39.000 0.025 0.000 1.044 205 F HN -0.099 nan 8.300 nan 0.000 0.564 206 I N 1.040 121.684 120.570 0.124 0.000 2.452 206 I HA 0.016 4.186 4.170 -0.000 0.000 0.287 206 I C 0.604 176.748 176.117 0.045 0.000 1.079 206 I CA -0.186 61.170 61.300 0.092 0.000 1.387 206 I CB 0.307 38.356 38.000 0.083 0.000 1.404 206 I HN -0.227 nan 8.210 nan 0.000 0.522 207 R N 4.386 124.914 120.500 0.047 0.000 2.570 207 R HA -0.015 4.325 4.340 -0.000 0.000 0.277 207 R C 0.501 176.810 176.300 0.016 0.000 1.039 207 R CA -0.205 55.908 56.100 0.021 0.000 1.065 207 R CB -0.362 29.958 30.300 0.033 0.000 0.964 207 R HN 0.855 nan 8.270 nan 0.000 0.428 208 D N -0.215 120.185 120.400 0.001 0.000 2.983 208 D HA -0.286 4.354 4.640 -0.000 0.000 0.225 208 D C 1.360 177.668 176.300 0.013 0.000 1.174 208 D CA 1.303 55.306 54.000 0.004 0.000 0.831 208 D CB -0.449 40.357 40.800 0.010 0.000 1.104 208 D HN 0.641 nan 8.370 nan 0.000 0.421 209 R N 0.796 121.306 120.500 0.016 0.000 2.096 209 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 209 R C 2.592 178.911 176.300 0.032 0.000 1.139 209 R CA 1.398 57.517 56.100 0.031 0.000 0.952 209 R CB -0.238 30.085 30.300 0.038 0.000 0.854 209 R HN 0.319 nan 8.270 nan 0.000 0.436 210 L N 0.463 121.699 121.223 0.021 0.000 2.083 210 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 210 L C 1.996 178.879 176.870 0.021 0.000 1.083 210 L CA 1.215 56.069 54.840 0.024 0.000 0.752 210 L CB -0.559 41.507 42.059 0.012 0.000 0.899 210 L HN 0.306 nan 8.230 nan 0.000 0.433 211 D N 0.321 120.729 120.400 0.014 0.000 2.097 211 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 211 D C 2.435 178.745 176.300 0.017 0.000 0.984 211 D CA 1.092 55.099 54.000 0.012 0.000 0.826 211 D CB -0.142 40.662 40.800 0.007 0.000 0.973 211 D HN 0.262 nan 8.370 nan 0.000 0.460 212 L N 0.400 121.636 121.223 0.022 0.000 2.042 212 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 212 L C 2.469 179.359 176.870 0.033 0.000 1.076 212 L CA 0.481 55.337 54.840 0.026 0.000 0.749 212 L CB -0.303 41.774 42.059 0.031 0.000 0.893 212 L HN 0.056 nan 8.230 nan 0.000 0.432 213 L N 0.110 121.358 121.223 0.040 0.000 2.083 213 L HA -0.231 4.108 4.340 -0.000 0.000 0.209 213 L C 2.552 179.446 176.870 0.040 0.000 1.083 213 L CA 1.728 56.599 54.840 0.052 0.000 0.752 213 L CB -0.768 41.329 42.059 0.063 0.000 0.899 213 L HN 0.206 nan 8.230 nan 0.000 0.433 214 K N -1.616 118.801 120.400 0.027 0.000 2.057 214 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 214 K C 1.936 178.542 176.600 0.010 0.000 1.050 214 K CA 1.694 57.990 56.287 0.016 0.000 0.935 214 K CB -0.034 32.472 32.500 0.010 0.000 0.715 214 K HN 0.250 nan 8.250 nan 0.000 0.439 215 T N 1.558 116.119 114.554 0.012 0.000 2.708 215 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 215 T C 1.118 175.824 174.700 0.010 0.000 1.037 215 T CA 1.614 63.718 62.100 0.007 0.000 1.146 215 T CB -0.401 68.471 68.868 0.007 0.000 0.865 215 T HN 0.308 nan 8.240 nan 0.000 0.435 216 D N 0.744 121.159 120.400 0.024 0.000 2.149 216 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 216 D C 2.175 178.501 176.300 0.042 0.000 1.001 216 D CA 1.086 55.108 54.000 0.038 0.000 0.849 216 D CB -0.350 40.485 40.800 0.058 0.000 0.939 216 D HN 0.328 nan 8.370 nan 0.000 0.449 217 R N 0.303 120.821 120.500 0.030 0.000 2.096 217 R HA -0.133 4.206 4.340 -0.000 0.000 0.240 217 R C 2.301 178.598 176.300 -0.006 0.000 1.139 217 R CA 1.937 58.044 56.100 0.010 0.000 0.952 217 R CB -0.545 29.748 30.300 -0.011 0.000 0.854 217 R HN 0.235 nan 8.270 nan 0.000 0.436 218 G N -0.221 108.572 108.800 -0.011 0.000 2.404 218 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 218 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 218 G C 1.419 176.300 174.900 -0.032 0.000 1.174 218 G CA 0.772 45.857 45.100 -0.025 0.000 0.780 218 G HN 0.231 nan 8.290 nan 0.000 0.537 219 V N 1.568 121.467 119.914 -0.026 0.000 2.392 219 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 219 V C 3.172 179.224 176.094 -0.071 0.000 1.059 219 V CA 1.961 64.229 62.300 -0.053 0.000 1.051 219 V CB -0.696 31.102 31.823 -0.042 0.000 0.658 219 V HN 0.460 nan 8.190 nan 0.000 0.455 220 A N -1.363 121.466 122.820 0.015 0.000 2.208 220 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 220 A C 1.432 179.111 177.584 0.159 0.000 1.161 220 A CA 0.847 52.972 52.037 0.146 0.000 0.782 220 A CB -0.249 18.966 19.000 0.359 0.000 0.816 220 A HN 0.601 nan 8.150 nan 0.000 0.477 221 S N -1.123 114.588 115.700 0.019 0.000 3.682 221 S HA -0.153 4.317 4.470 -0.000 0.000 0.354 221 S C 0.111 174.683 174.600 -0.046 0.000 1.034 221 S CA 0.724 58.913 58.200 -0.019 0.000 1.084 221 S CB -2.020 61.160 63.200 -0.033 0.000 0.903 221 S HN 0.571 nan 8.310 nan 0.000 0.470 222 I N 1.363 121.866 120.570 -0.112 0.000 2.496 222 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 222 I C 0.710 176.699 176.117 -0.212 0.000 1.080 222 I CA -0.094 61.036 61.300 -0.282 0.000 1.404 222 I CB 0.555 38.346 38.000 -0.347 0.000 1.403 222 I HN 0.237 nan 8.210 nan 0.000 0.539 223 L N 5.669 126.745 121.223 -0.246 0.000 2.334 223 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 223 L C 0.358 177.127 176.870 -0.167 0.000 1.075 223 L CA -0.291 54.446 54.840 -0.172 0.000 0.804 223 L CB 1.311 43.280 42.059 -0.151 0.000 1.174 223 L HN 0.575 nan 8.230 nan 0.000 0.438 224 S N 2.436 118.073 115.700 -0.105 0.000 2.617 224 S HA 0.439 4.909 4.470 -0.000 0.000 0.269 224 S C -2.050 172.530 174.600 -0.033 0.000 1.292 224 S CA -0.801 57.354 58.200 -0.075 0.000 1.010 224 S CB 0.891 64.056 63.200 -0.058 0.000 0.944 224 S HN 0.489 nan 8.310 nan 0.000 0.536 225 P HA 0.569 nan 4.420 nan 0.000 0.284 225 P C -1.207 176.111 177.300 0.031 0.000 1.258 225 P CA -0.486 62.606 63.100 -0.013 0.000 0.824 225 P CB 0.947 32.631 31.700 -0.026 0.000 1.038 226 V N -1.231 118.648 119.914 -0.059 0.000 3.188 226 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 226 V C 0.004 176.005 176.094 -0.156 0.000 1.232 226 V CA -0.814 61.480 62.300 -0.010 0.000 1.043 226 V CB 1.431 33.193 31.823 -0.101 0.000 1.068 226 V HN 0.369 nan 8.190 nan 0.000 0.439 227 Y N 0.867 121.222 120.300 0.091 0.000 2.471 227 Y HA 0.385 4.934 4.550 -0.000 0.000 0.286 227 Y C 1.107 176.799 175.900 -0.347 0.000 1.188 227 Y CA -0.373 57.730 58.100 0.004 0.000 1.286 227 Y CB 0.116 38.728 38.460 0.254 0.000 1.072 227 Y HN 0.329 nan 8.280 nan 0.000 0.517 228 L N 1.186 122.141 121.223 -0.447 0.000 2.514 228 L HA -0.083 4.256 4.340 -0.000 0.000 0.280 228 L C 1.067 177.874 176.870 -0.104 0.000 1.223 228 L CA 0.614 55.193 54.840 -0.435 0.000 0.864 228 L CB 0.642 42.561 42.059 -0.234 0.000 1.118 228 L HN 0.189 nan 8.230 nan 0.000 0.494 229 K N 1.857 122.267 120.400 0.016 0.000 2.372 229 K HA 0.381 4.701 4.320 -0.000 0.000 0.200 229 K C 0.091 176.725 176.600 0.055 0.000 1.022 229 K CA 0.102 56.433 56.287 0.074 0.000 1.125 229 K CB 0.878 33.462 32.500 0.139 0.000 0.855 229 K HN 0.684 nan 8.250 nan 0.000 0.524 230 A N 0.000 122.839 122.820 0.032 0.000 2.254 230 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 230 A CA 0.000 52.053 52.037 0.027 0.000 0.836 230 A CB 0.000 19.026 19.000 0.043 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486