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 3c2e_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVYEHLLPVN GAWRQDVTNW LSEDVPSFDF GGYVVGSDLK EANLYCKQDG DATA SEQUENCE MLCGVPFAQE VFNQCELQVE WLFKEGSFLE PSKNDSGKIV VAKITGPAKN DATA SEQUENCE ILLAERTALN ILSRSSGIAT ASHKIISLAR STGYKGTIAG TRKTTPGLRR DATA SEQUENCE LEKYSMLVGG CDTHRYDLSS MVMLKDNHIW ATGSITNAVK NARAVCGFAV DATA SEQUENCE KIEVECLSED EATEAIEAGA DVIMLDNXXX XXXXXXXXXX XXXXXXXXHF DATA SEQUENCE LLECSGGLNL XXXXXXLCDD IDIYSTSSIH QGTPVIDFSL KLAH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.115 177.300 -0.308 0.000 1.155 2 P CA 0.000 62.993 63.100 -0.178 0.000 0.800 2 P CB 0.000 31.592 31.700 -0.180 0.000 0.726 3 V N 1.215 120.891 119.914 -0.397 0.000 2.444 3 V HA 0.202 4.322 4.120 -0.000 0.000 0.294 3 V C 1.166 177.027 176.094 -0.388 0.000 1.022 3 V CA -0.522 61.479 62.300 -0.498 0.000 0.850 3 V CB 1.164 32.520 31.823 -0.779 0.000 0.992 3 V HN 0.654 nan 8.190 nan 0.000 0.426 4 Y N 2.336 122.533 120.300 -0.171 0.000 2.193 4 Y HA -0.323 4.226 4.550 -0.001 0.000 0.285 4 Y C 2.482 178.415 175.900 0.056 0.000 1.166 4 Y CA 2.145 60.169 58.100 -0.127 0.000 1.181 4 Y CB 0.080 38.374 38.460 -0.278 0.000 0.976 4 Y HN 0.821 nan 8.280 nan 0.000 0.520 5 E N -0.307 120.019 120.200 0.211 0.000 2.331 5 E HA -0.246 4.103 4.350 -0.000 0.000 0.199 5 E C 1.119 177.805 176.600 0.144 0.000 1.008 5 E CA 1.630 58.130 56.400 0.167 0.000 0.843 5 E CB -0.696 29.028 29.700 0.039 0.000 0.761 5 E HN 0.665 nan 8.360 nan 0.000 0.507 6 H N 0.270 119.363 119.070 0.039 0.000 2.545 6 H HA 0.056 4.612 4.556 -0.001 0.000 0.282 6 H C 1.854 177.184 175.328 0.002 0.000 1.020 6 H CA 0.334 56.384 56.048 0.004 0.000 1.243 6 H CB 0.135 29.894 29.762 -0.004 0.000 1.377 6 H HN 0.198 nan 8.280 nan 0.000 0.581 7 L N 0.746 122.065 121.223 0.160 0.000 2.275 7 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 7 L C 0.397 177.257 176.870 -0.016 0.000 1.119 7 L CA 0.416 55.317 54.840 0.101 0.000 0.790 7 L CB 0.020 42.190 42.059 0.184 0.000 0.919 7 L HN 0.199 nan 8.230 nan 0.000 0.443 8 L N 1.895 123.034 121.223 -0.139 0.000 2.290 8 L HA 0.261 4.601 4.340 -0.000 0.000 0.284 8 L C -1.864 174.943 176.870 -0.104 0.000 1.078 8 L CA -1.931 52.674 54.840 -0.391 0.000 0.815 8 L CB 0.398 41.836 42.059 -1.034 0.000 1.162 8 L HN -0.129 nan 8.230 nan 0.000 0.435 9 P HA -0.050 nan 4.420 nan 0.000 0.268 9 P C 0.911 178.374 177.300 0.272 0.000 1.205 9 P CA -0.124 63.061 63.100 0.140 0.000 0.771 9 P CB 1.680 33.462 31.700 0.136 0.000 0.858 10 V N 2.026 122.027 119.914 0.144 0.000 2.313 10 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 10 V C 0.779 176.935 176.094 0.104 0.000 1.070 10 V CA 2.590 64.964 62.300 0.123 0.000 1.057 10 V CB -0.833 31.015 31.823 0.042 0.000 0.653 10 V HN 0.782 nan 8.190 nan 0.000 0.450 11 N N -1.652 117.090 118.700 0.070 0.000 2.329 11 N HA 0.626 5.365 4.740 -0.000 0.000 0.282 11 N C -0.576 174.931 175.510 -0.006 0.000 1.198 11 N CA 0.374 53.396 53.050 -0.048 0.000 0.790 11 N CB 2.033 40.469 38.487 -0.086 0.000 1.579 11 N HN 0.568 nan 8.380 nan 0.000 0.475 12 G N -0.275 108.457 108.800 -0.115 0.000 2.317 12 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 12 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 12 G C 0.096 174.933 174.900 -0.105 0.000 1.287 12 G CA 0.081 45.169 45.100 -0.021 0.000 0.850 12 G HN 0.688 nan 8.290 nan 0.000 0.515 13 A N -0.220 122.598 122.820 -0.002 0.000 1.948 13 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 13 A C 2.097 179.658 177.584 -0.038 0.000 1.177 13 A CA 2.629 54.652 52.037 -0.024 0.000 0.636 13 A CB -1.119 17.903 19.000 0.037 0.000 0.815 13 A HN 1.501 nan 8.150 nan 0.000 0.449 14 W N 0.343 121.595 121.300 -0.080 0.000 2.350 14 W HA -0.187 4.473 4.660 -0.001 0.000 0.289 14 W C 1.612 178.020 176.519 -0.184 0.000 1.215 14 W CA 1.194 58.481 57.345 -0.096 0.000 1.236 14 W CB -0.752 28.687 29.460 -0.035 0.000 1.130 14 W HN 0.307 nan 8.180 nan 0.000 0.541 15 R N 0.542 120.460 120.500 -0.970 0.000 2.148 15 R HA -0.134 4.206 4.340 -0.000 0.000 0.223 15 R C 2.334 178.324 176.300 -0.517 0.000 1.088 15 R CA 1.640 57.172 56.100 -0.947 0.000 0.985 15 R CB -0.429 29.257 30.300 -1.023 0.000 0.880 15 R HN 0.115 nan 8.270 nan 0.000 0.451 16 Q N 1.059 120.622 119.800 -0.395 0.000 2.230 16 Q HA -0.122 4.217 4.340 -0.000 0.000 0.202 16 Q C 1.055 176.842 176.000 -0.355 0.000 0.963 16 Q CA 1.500 57.127 55.803 -0.294 0.000 0.866 16 Q CB 0.032 28.648 28.738 -0.204 0.000 0.931 16 Q HN 0.152 nan 8.270 nan 0.000 0.452 17 D N -0.877 119.253 120.400 -0.451 0.000 2.117 17 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 17 D C 1.764 177.309 176.300 -1.259 0.000 0.987 17 D CA 1.274 54.807 54.000 -0.779 0.000 0.829 17 D CB -0.034 40.297 40.800 -0.782 0.000 0.961 17 D HN 0.167 nan 8.370 nan 0.000 0.460 18 V N 0.954 120.335 119.914 -0.888 0.000 2.343 18 V HA -0.229 3.890 4.120 -0.000 0.000 0.247 18 V C 2.475 178.420 176.094 -0.248 0.000 1.051 18 V CA 1.897 63.893 62.300 -0.506 0.000 1.036 18 V CB -0.797 30.897 31.823 -0.215 0.000 0.654 18 V HN 0.226 nan 8.190 nan 0.000 0.451 19 T N 0.511 114.909 114.554 -0.259 0.000 2.720 19 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 19 T C 1.775 176.413 174.700 -0.103 0.000 1.037 19 T CA 1.679 63.692 62.100 -0.145 0.000 1.144 19 T CB -0.393 68.385 68.868 -0.150 0.000 0.864 19 T HN 0.451 nan 8.240 nan 0.000 0.444 20 N N 0.141 118.737 118.700 -0.174 0.000 2.309 20 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 20 N C 1.420 176.988 175.510 0.097 0.000 1.018 20 N CA 0.740 53.747 53.050 -0.072 0.000 0.876 20 N CB -0.260 38.163 38.487 -0.106 0.000 0.972 20 N HN 0.512 nan 8.380 nan 0.000 0.434 21 W N 0.775 122.070 121.300 -0.008 0.000 2.418 21 W HA 0.110 4.770 4.660 -0.000 0.000 0.292 21 W C 1.805 178.317 176.519 -0.012 0.000 1.213 21 W CA -0.168 57.172 57.345 -0.007 0.000 1.283 21 W CB -1.007 28.452 29.460 -0.003 0.000 1.119 21 W HN 0.052 nan 8.180 nan 0.000 0.542 22 L N 0.322 121.662 121.223 0.195 0.000 2.046 22 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 22 L C 2.446 179.356 176.870 0.066 0.000 1.077 22 L CA 1.812 56.714 54.840 0.105 0.000 0.747 22 L CB -1.421 40.673 42.059 0.058 0.000 0.896 22 L HN -0.202 nan 8.230 nan 0.000 0.432 23 S N -1.124 114.605 115.700 0.050 0.000 2.402 23 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 23 S C 1.871 176.488 174.600 0.029 0.000 1.021 23 S CA 0.994 59.206 58.200 0.021 0.000 0.974 23 S CB -0.197 63.005 63.200 0.003 0.000 0.800 23 S HN 0.496 nan 8.310 nan 0.000 0.484 24 E N 0.745 120.986 120.200 0.068 0.000 2.204 24 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 24 E C 1.208 177.832 176.600 0.039 0.000 0.990 24 E CA 1.093 57.531 56.400 0.063 0.000 0.821 24 E CB 0.023 29.787 29.700 0.107 0.000 0.750 24 E HN 0.268 nan 8.360 nan 0.000 0.477 25 D N -0.878 119.547 120.400 0.042 0.000 2.346 25 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 25 D C -0.354 175.951 176.300 0.008 0.000 1.001 25 D CA 0.292 54.309 54.000 0.028 0.000 0.871 25 D CB 0.852 41.676 40.800 0.041 0.000 0.943 25 D HN -0.045 nan 8.370 nan 0.000 0.518 26 V N 2.626 122.535 119.914 -0.007 0.000 2.383 26 V HA 0.224 4.344 4.120 -0.000 0.000 0.261 26 V C -1.662 174.385 176.094 -0.078 0.000 0.987 26 V CA -0.800 61.473 62.300 -0.045 0.000 0.853 26 V CB 1.447 33.248 31.823 -0.036 0.000 1.095 26 V HN 0.015 nan 8.190 nan 0.000 0.461 27 P HA -0.018 nan 4.420 nan 0.000 0.229 27 P C 0.997 178.178 177.300 -0.199 0.000 1.160 27 P CA 1.238 64.274 63.100 -0.108 0.000 0.777 27 P CB 0.760 32.413 31.700 -0.078 0.000 0.814 28 S N -1.572 113.950 115.700 -0.297 0.000 3.829 28 S HA 0.296 4.766 4.470 -0.000 0.000 0.201 28 S C 0.081 174.224 174.600 -0.762 0.000 1.005 28 S CA -0.324 57.514 58.200 -0.605 0.000 0.935 28 S CB 0.145 62.974 63.200 -0.618 0.000 1.181 28 S HN 0.002 nan 8.310 nan 0.000 0.622 29 F N 1.518 121.271 119.950 -0.328 0.000 2.619 29 F HA 0.554 5.081 4.527 -0.001 0.000 0.308 29 F C -1.354 174.094 175.800 -0.586 0.000 1.097 29 F CA -1.056 56.659 58.000 -0.476 0.000 0.953 29 F CB 1.745 40.365 39.000 -0.633 0.000 1.287 29 F HN 0.176 nan 8.300 nan 0.000 0.446 30 D N 1.958 122.260 120.400 -0.163 0.000 2.499 30 D HA 0.280 4.920 4.640 -0.000 0.000 0.225 30 D C 0.430 176.711 176.300 -0.032 0.000 1.124 30 D CA -0.230 53.709 54.000 -0.102 0.000 0.938 30 D CB 0.040 40.844 40.800 0.007 0.000 1.014 30 D HN 0.401 nan 8.370 nan 0.000 0.517 31 F N 1.507 121.539 119.950 0.137 0.000 2.126 31 F HA -0.018 4.509 4.527 0.000 0.000 0.299 31 F C 2.567 178.457 175.800 0.149 0.000 1.096 31 F CA 0.948 59.021 58.000 0.122 0.000 1.255 31 F CB -0.057 38.996 39.000 0.087 0.000 0.997 31 F HN 0.482 nan 8.300 nan 0.000 0.479 32 G N -0.170 108.800 108.800 0.283 0.000 2.432 32 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 32 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 32 G C 1.926 176.919 174.900 0.154 0.000 1.135 32 G CA 0.808 46.023 45.100 0.192 0.000 0.767 32 G HN 0.494 nan 8.290 nan 0.000 0.550 33 G N -0.232 108.656 108.800 0.146 0.000 2.408 33 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.217 33 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.217 33 G C 1.575 176.550 174.900 0.124 0.000 1.150 33 G CA 0.974 46.139 45.100 0.109 0.000 0.776 33 G HN 0.473 nan 8.290 nan 0.000 0.542 34 Y N 1.742 122.078 120.300 0.060 0.000 2.181 34 Y HA -0.159 4.390 4.550 -0.000 0.000 0.288 34 Y C 2.752 178.679 175.900 0.045 0.000 1.146 34 Y CA 2.060 60.190 58.100 0.050 0.000 1.164 34 Y CB -0.104 38.402 38.460 0.076 0.000 0.982 34 Y HN 0.115 nan 8.280 nan 0.000 0.515 35 V N -2.501 117.468 119.914 0.091 0.000 2.591 35 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 35 V C 2.004 178.062 176.094 -0.059 0.000 1.053 35 V CA 1.536 63.825 62.300 -0.019 0.000 1.068 35 V CB -0.986 30.899 31.823 0.104 0.000 0.689 35 V HN 0.302 nan 8.190 nan 0.000 0.462 36 V N 1.257 121.163 119.914 -0.014 0.000 2.719 36 V HA 0.401 4.520 4.120 -0.000 0.000 0.252 36 V C 1.440 177.502 176.094 -0.053 0.000 1.065 36 V CA 1.534 63.820 62.300 -0.022 0.000 1.086 36 V CB -0.671 31.157 31.823 0.009 0.000 0.700 36 V HN 1.347 nan 8.190 nan 0.000 0.467 37 G N 0.219 108.977 108.800 -0.070 0.000 2.741 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.222 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.222 37 G C 0.323 175.196 174.900 -0.045 0.000 1.364 37 G CA 0.211 45.263 45.100 -0.080 0.000 0.866 37 G HN 1.355 nan 8.290 nan 0.000 0.555 38 S N -0.559 115.114 115.700 -0.045 0.000 2.575 38 S HA 0.349 4.819 4.470 -0.000 0.000 0.237 38 S C 0.102 174.680 174.600 -0.037 0.000 0.975 38 S CA 0.522 58.703 58.200 -0.031 0.000 0.960 38 S CB 0.414 63.600 63.200 -0.023 0.000 0.822 38 S HN 0.636 nan 8.310 nan 0.000 0.472 39 D N 2.425 122.795 120.400 -0.050 0.000 2.455 39 D HA 0.219 4.859 4.640 -0.000 0.000 0.241 39 D C 0.041 176.307 176.300 -0.057 0.000 1.138 39 D CA 0.050 54.016 54.000 -0.057 0.000 0.877 39 D CB 0.511 41.264 40.800 -0.078 0.000 1.187 39 D HN 0.186 nan 8.370 nan 0.000 0.451 40 L N 3.404 124.596 121.223 -0.051 0.000 2.490 40 L HA 0.034 4.374 4.340 -0.000 0.000 0.274 40 L C 1.010 177.843 176.870 -0.062 0.000 1.201 40 L CA 0.900 55.710 54.840 -0.049 0.000 0.869 40 L CB 0.084 42.118 42.059 -0.041 0.000 1.123 40 L HN 0.080 nan 8.230 nan 0.000 0.484 41 K N 2.685 123.050 120.400 -0.058 0.000 2.480 41 K HA 0.573 4.893 4.320 -0.000 0.000 0.258 41 K C -0.907 175.661 176.600 -0.054 0.000 0.990 41 K CA -0.831 55.420 56.287 -0.060 0.000 0.857 41 K CB 2.047 34.513 32.500 -0.057 0.000 1.384 41 K HN 0.458 nan 8.250 nan 0.000 0.446 42 E N 0.097 120.272 120.200 -0.042 0.000 2.221 42 E HA 0.747 5.097 4.350 -0.000 0.000 0.268 42 E C -1.153 175.416 176.600 -0.051 0.000 0.933 42 E CA -0.991 55.378 56.400 -0.052 0.000 0.809 42 E CB 2.201 31.882 29.700 -0.032 0.000 1.190 42 E HN 0.622 nan 8.360 nan 0.000 0.406 43 A N 2.372 125.139 122.820 -0.089 0.000 2.605 43 A HA 0.488 4.808 4.320 -0.000 0.000 0.294 43 A C -1.580 175.905 177.584 -0.164 0.000 1.062 43 A CA -0.944 51.041 52.037 -0.087 0.000 0.682 43 A CB 1.403 20.356 19.000 -0.078 0.000 1.278 43 A HN 0.552 nan 8.150 nan 0.000 0.410 44 N N 1.272 119.858 118.700 -0.189 0.000 2.321 44 N HA 0.414 5.154 4.740 -0.000 0.000 0.299 44 N C -1.337 173.910 175.510 -0.438 0.000 1.048 44 N CA -0.539 52.270 53.050 -0.403 0.000 0.836 44 N CB 2.281 40.371 38.487 -0.662 0.000 1.269 44 N HN 0.551 nan 8.380 nan 0.000 0.486 45 L N 3.105 124.115 121.223 -0.355 0.000 2.276 45 L HA 0.420 4.759 4.340 -0.000 0.000 0.286 45 L C -1.072 175.723 176.870 -0.125 0.000 1.061 45 L CA -0.290 54.483 54.840 -0.112 0.000 0.807 45 L CB -0.347 41.699 42.059 -0.023 0.000 1.177 45 L HN 0.495 nan 8.230 nan 0.000 0.429 46 Y N 3.391 123.806 120.300 0.193 0.000 2.377 46 Y HA 0.305 4.856 4.550 0.001 0.000 0.339 46 Y C 0.268 176.245 175.900 0.128 0.000 1.011 46 Y CA -0.393 57.796 58.100 0.148 0.000 1.093 46 Y CB 1.852 40.355 38.460 0.073 0.000 1.201 46 Y HN 0.605 nan 8.280 nan 0.000 0.455 47 C N 4.538 123.924 119.300 0.142 0.000 2.285 47 C HA 0.339 4.799 4.460 -0.000 0.000 0.335 47 C C 0.660 175.505 174.990 -0.242 0.000 1.267 47 C CA -0.660 58.140 59.018 -0.363 0.000 1.762 47 C CB -0.769 26.755 27.740 -0.360 0.000 2.365 47 C HN 0.974 nan 8.230 nan 0.000 0.527 48 K N 3.433 123.648 120.400 -0.310 0.000 2.397 48 K HA 0.204 4.523 4.320 -0.000 0.000 0.202 48 K C 0.019 176.509 176.600 -0.184 0.000 1.022 48 K CA 0.224 56.405 56.287 -0.176 0.000 1.141 48 K CB 0.306 32.741 32.500 -0.108 0.000 0.857 48 K HN 0.728 nan 8.250 nan 0.000 0.514 49 Q N 0.377 120.020 119.800 -0.262 0.000 2.377 49 Q HA 0.170 4.509 4.340 -0.000 0.000 0.279 49 Q C -1.698 174.162 176.000 -0.232 0.000 1.049 49 Q CA -0.954 54.730 55.803 -0.198 0.000 0.825 49 Q CB 2.048 30.685 28.738 -0.168 0.000 1.401 49 Q HN -0.002 nan 8.270 nan 0.000 0.404 50 D N 1.003 121.309 120.400 -0.157 0.000 2.450 50 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 50 D C 0.096 176.212 176.300 -0.306 0.000 1.162 50 D CA 1.071 54.968 54.000 -0.171 0.000 0.879 50 D CB 0.987 41.789 40.800 0.003 0.000 1.163 50 D HN 0.693 nan 8.370 nan 0.000 0.472 51 G N 0.773 109.159 108.800 -0.689 0.000 2.322 51 G HA2 0.276 4.236 3.960 -0.000 0.000 0.295 51 G HA3 0.276 4.236 3.960 -0.000 0.000 0.295 51 G C -1.378 172.870 174.900 -1.086 0.000 1.369 51 G CA -1.025 43.569 45.100 -0.845 0.000 0.821 51 G HN 0.434 nan 8.290 nan 0.000 0.536 52 M N 1.125 120.322 119.600 -0.672 0.000 2.144 52 M HA 0.638 5.118 4.480 -0.000 0.000 0.356 52 M C -0.308 175.913 176.300 -0.133 0.000 1.217 52 M CA -0.879 54.195 55.300 -0.377 0.000 1.087 52 M CB 1.103 33.622 32.600 -0.134 0.000 1.609 52 M HN 0.600 nan 8.290 nan 0.000 0.467 53 L N 6.538 127.717 121.223 -0.073 0.000 2.477 53 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 53 L C -1.219 175.667 176.870 0.028 0.000 1.157 53 L CA 0.612 55.486 54.840 0.057 0.000 0.889 53 L CB 0.499 42.598 42.059 0.066 0.000 1.158 53 L HN 0.880 nan 8.230 nan 0.000 0.473 54 C N 3.971 123.289 119.300 0.030 0.000 2.985 54 C HA 0.756 5.216 4.460 -0.000 0.000 0.314 54 C C 0.728 175.729 174.990 0.018 0.000 1.215 54 C CA 0.280 59.316 59.018 0.031 0.000 1.414 54 C CB 1.005 28.765 27.740 0.034 0.000 1.842 54 C HN 1.224 nan 8.230 nan 0.000 0.477 55 G N 3.105 111.972 108.800 0.113 0.000 2.148 55 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.203 55 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.203 55 G C 0.474 175.409 174.900 0.060 0.000 0.993 55 G CA 0.416 45.598 45.100 0.136 0.000 0.661 55 G HN 1.055 nan 8.290 nan 0.000 0.518 56 V N 2.007 121.841 119.914 -0.132 0.000 2.231 56 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 56 V C 1.146 177.102 176.094 -0.231 0.000 1.058 56 V CA 2.834 64.853 62.300 -0.470 0.000 1.022 56 V CB -1.131 30.253 31.823 -0.732 0.000 0.640 56 V HN 0.498 nan 8.190 nan 0.000 0.445 57 P HA -0.160 nan 4.420 nan 0.000 0.220 57 P C 1.607 178.853 177.300 -0.090 0.000 1.148 57 P CA 1.699 64.695 63.100 -0.172 0.000 0.803 57 P CB -0.132 31.336 31.700 -0.387 0.000 0.782 58 F N 1.119 121.049 119.950 -0.034 0.000 2.128 58 F HA -0.011 4.516 4.527 0.001 0.000 0.295 58 F C 2.826 178.687 175.800 0.102 0.000 1.100 58 F CA 1.315 59.392 58.000 0.127 0.000 1.260 58 F CB -1.372 37.678 39.000 0.083 0.000 1.009 58 F HN -0.080 nan 8.300 nan 0.000 0.476 59 A N -0.462 122.480 122.820 0.203 0.000 1.933 59 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 59 A C 2.055 179.560 177.584 -0.132 0.000 1.175 59 A CA 1.738 53.757 52.037 -0.030 0.000 0.628 59 A CB -0.816 18.254 19.000 0.116 0.000 0.814 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 Q N 0.124 120.093 119.800 0.283 0.000 2.124 60 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 60 Q C 1.837 177.991 176.000 0.257 0.000 0.977 60 Q CA 2.254 58.344 55.803 0.478 0.000 0.850 60 Q CB -0.316 28.702 28.738 0.467 0.000 0.901 60 Q HN 0.643 nan 8.270 nan 0.000 0.429 61 E N -0.938 119.362 120.200 0.167 0.000 2.106 61 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 61 E C 1.755 178.370 176.600 0.024 0.000 0.984 61 E CA 1.220 57.669 56.400 0.083 0.000 0.806 61 E CB -0.253 29.480 29.700 0.056 0.000 0.750 61 E HN 0.256 nan 8.360 nan 0.000 0.458 62 V N 0.346 120.242 119.914 -0.030 0.000 2.295 62 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 62 V C 2.018 178.103 176.094 -0.015 0.000 1.049 62 V CA 1.878 64.131 62.300 -0.077 0.000 1.024 62 V CB -0.692 31.007 31.823 -0.207 0.000 0.648 62 V HN 0.240 nan 8.190 nan 0.000 0.447 63 F N 0.983 121.004 119.950 0.117 0.000 2.171 63 F HA -0.114 4.412 4.527 -0.002 0.000 0.300 63 F C 2.348 178.179 175.800 0.052 0.000 1.090 63 F CA 1.029 59.074 58.000 0.074 0.000 1.293 63 F CB -1.214 37.830 39.000 0.073 0.000 1.013 63 F HN 0.222 nan 8.300 nan 0.000 0.486 64 N N 0.364 119.199 118.700 0.226 0.000 2.058 64 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 64 N C 1.820 177.372 175.510 0.070 0.000 1.037 64 N CA 1.256 54.382 53.050 0.126 0.000 0.848 64 N CB -0.714 37.824 38.487 0.085 0.000 1.021 64 N HN 0.424 nan 8.380 nan 0.000 0.422 65 Q N -0.333 119.492 119.800 0.041 0.000 2.226 65 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 65 Q C 1.312 177.333 176.000 0.036 0.000 0.975 65 Q CA 0.733 56.542 55.803 0.010 0.000 0.866 65 Q CB -0.034 28.689 28.738 -0.024 0.000 0.915 65 Q HN 0.380 nan 8.270 nan 0.000 0.440 66 C N 0.957 120.303 119.300 0.076 0.000 2.613 66 C HA 0.087 4.547 4.460 -0.000 0.000 0.273 66 C C 0.035 175.070 174.990 0.076 0.000 1.304 66 C CA -0.280 58.788 59.018 0.084 0.000 1.702 66 C CB -1.299 26.517 27.740 0.126 0.000 1.792 66 C HN 0.519 nan 8.230 nan 0.000 0.588 67 E N 0.256 120.496 120.200 0.067 0.000 2.252 67 E HA -0.200 4.149 4.350 -0.000 0.000 0.218 67 E C -0.525 176.100 176.600 0.041 0.000 1.253 67 E CA 0.184 56.612 56.400 0.047 0.000 0.705 67 E CB -1.246 28.471 29.700 0.027 0.000 1.172 67 E HN 0.676 nan 8.360 nan 0.000 0.369 68 L N -0.058 121.200 121.223 0.058 0.000 2.286 68 L HA 0.500 4.840 4.340 -0.000 0.000 0.265 68 L C 0.393 177.253 176.870 -0.017 0.000 1.012 68 L CA -0.975 53.869 54.840 0.007 0.000 0.818 68 L CB 1.449 43.502 42.059 -0.011 0.000 1.337 68 L HN 0.042 nan 8.230 nan 0.000 0.438 69 Q N 0.720 120.474 119.800 -0.078 0.000 2.322 69 Q HA 0.613 4.953 4.340 -0.000 0.000 0.265 69 Q C -1.438 174.452 176.000 -0.182 0.000 0.985 69 Q CA -0.465 55.287 55.803 -0.085 0.000 0.849 69 Q CB 2.660 31.358 28.738 -0.067 0.000 1.274 69 Q HN 0.308 nan 8.270 nan 0.000 0.449 70 V N 1.733 121.535 119.914 -0.186 0.000 2.735 70 V HA 0.433 4.552 4.120 -0.000 0.000 0.310 70 V C -0.744 175.184 176.094 -0.277 0.000 1.061 70 V CA -0.843 61.243 62.300 -0.357 0.000 0.913 70 V CB 2.025 33.521 31.823 -0.545 0.000 1.005 70 V HN 0.758 nan 8.190 nan 0.000 0.428 71 E N 2.733 122.724 120.200 -0.348 0.000 2.186 71 E HA 0.320 4.670 4.350 -0.000 0.000 0.255 71 E C -1.601 174.859 176.600 -0.234 0.000 0.881 71 E CA -0.575 55.710 56.400 -0.192 0.000 0.752 71 E CB 0.876 30.502 29.700 -0.124 0.000 1.176 71 E HN 0.655 nan 8.360 nan 0.000 0.421 72 W N 4.582 125.892 121.300 0.016 0.000 2.266 72 W HA 0.149 4.808 4.660 -0.003 0.000 0.317 72 W C 0.676 177.203 176.519 0.014 0.000 1.310 72 W CA -0.632 56.745 57.345 0.053 0.000 1.207 72 W CB 0.685 30.204 29.460 0.098 0.000 1.199 72 W HN 0.604 nan 8.180 nan 0.000 0.544 73 L N 3.205 124.562 121.223 0.224 0.000 2.529 73 L HA 0.238 4.578 4.340 -0.000 0.000 0.223 73 L C -0.244 176.433 176.870 -0.321 0.000 1.113 73 L CA 0.432 55.228 54.840 -0.072 0.000 0.861 73 L CB -1.034 40.937 42.059 -0.146 0.000 1.012 73 L HN 0.203 nan 8.230 nan 0.000 0.461 74 F N -1.784 118.299 119.950 0.221 0.000 2.613 74 F HA 0.488 5.015 4.527 0.000 0.000 0.314 74 F C 0.419 176.300 175.800 0.135 0.000 1.075 74 F CA -1.323 56.773 58.000 0.160 0.000 0.945 74 F CB 1.174 40.265 39.000 0.151 0.000 1.310 74 F HN -0.470 nan 8.300 nan 0.000 0.467 75 K N 1.012 121.582 120.400 0.283 0.000 2.237 75 K HA 0.179 4.499 4.320 -0.000 0.000 0.270 75 K C -0.328 176.344 176.600 0.120 0.000 1.015 75 K CA -0.384 55.992 56.287 0.148 0.000 0.949 75 K CB 0.629 33.197 32.500 0.112 0.000 0.976 75 K HN 0.593 nan 8.250 nan 0.000 0.472 76 E N 0.642 120.863 120.200 0.034 0.000 2.442 76 E HA 0.093 4.443 4.350 -0.000 0.000 0.262 76 E C 0.561 177.205 176.600 0.073 0.000 1.004 76 E CA 1.050 57.462 56.400 0.020 0.000 0.928 76 E CB 0.158 29.862 29.700 0.006 0.000 0.937 76 E HN 0.699 nan 8.360 nan 0.000 0.446 77 G N 2.883 111.716 108.800 0.056 0.000 2.234 77 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 77 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 77 G C 0.179 175.121 174.900 0.071 0.000 0.997 77 G CA 0.152 45.292 45.100 0.067 0.000 0.623 77 G HN 0.592 nan 8.290 nan 0.000 0.514 78 S N 0.563 116.312 115.700 0.082 0.000 2.549 78 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 78 S C -0.160 174.447 174.600 0.012 0.000 1.314 78 S CA -0.134 58.120 58.200 0.091 0.000 1.062 78 S CB 0.723 64.015 63.200 0.153 0.000 0.865 78 S HN 0.497 nan 8.310 nan 0.000 0.498 79 F N 3.982 123.880 119.950 -0.087 0.000 2.421 79 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 79 F C -0.232 175.473 175.800 -0.157 0.000 1.115 79 F CA -0.594 57.325 58.000 -0.134 0.000 1.160 79 F CB 0.209 39.116 39.000 -0.154 0.000 1.123 79 F HN 0.369 nan 8.300 nan 0.000 0.508 80 L N 5.740 126.702 121.223 -0.435 0.000 2.307 80 L HA 0.419 4.759 4.340 -0.000 0.000 0.282 80 L C -0.434 176.299 176.870 -0.228 0.000 1.051 80 L CA -0.557 54.071 54.840 -0.353 0.000 0.804 80 L CB 1.477 43.273 42.059 -0.438 0.000 1.197 80 L HN 0.548 nan 8.230 nan 0.000 0.431 81 E N 3.477 123.626 120.200 -0.085 0.000 3.108 81 E HA 0.190 4.540 4.350 -0.000 0.000 0.228 81 E C -1.828 174.759 176.600 -0.022 0.000 1.176 81 E CA -1.447 54.948 56.400 -0.007 0.000 0.881 81 E CB 1.243 31.001 29.700 0.097 0.000 1.354 81 E HN 0.375 nan 8.360 nan 0.000 0.400 82 P HA -0.210 nan 4.420 nan 0.000 0.219 82 P C 1.313 178.602 177.300 -0.017 0.000 1.146 82 P CA 1.153 64.229 63.100 -0.040 0.000 0.808 82 P CB 0.223 31.876 31.700 -0.079 0.000 0.779 83 S N -0.980 114.712 115.700 -0.013 0.000 2.522 83 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 83 S C 1.591 176.197 174.600 0.010 0.000 0.986 83 S CA 0.549 58.747 58.200 -0.004 0.000 0.929 83 S CB -0.580 62.619 63.200 -0.001 0.000 0.769 83 S HN -0.040 nan 8.310 nan 0.000 0.529 84 K N 2.097 122.508 120.400 0.019 0.000 2.555 84 K HA 0.250 4.570 4.320 -0.000 0.000 0.193 84 K C 0.247 176.863 176.600 0.026 0.000 1.032 84 K CA 0.030 56.333 56.287 0.027 0.000 1.004 84 K CB -0.439 32.084 32.500 0.039 0.000 0.804 84 K HN 0.576 nan 8.250 nan 0.000 0.496 85 N N -0.182 118.530 118.700 0.019 0.000 2.489 85 N HA 0.006 4.746 4.740 -0.000 0.000 0.284 85 N C 0.012 175.528 175.510 0.010 0.000 1.158 85 N CA -0.332 52.730 53.050 0.020 0.000 0.965 85 N CB 1.303 39.808 38.487 0.029 0.000 1.195 85 N HN 0.039 nan 8.380 nan 0.000 0.506 86 D N -0.487 119.920 120.400 0.011 0.000 2.144 86 D HA -0.148 4.491 4.640 -0.000 0.000 0.207 86 D C 1.683 177.980 176.300 -0.006 0.000 0.970 86 D CA 1.019 55.021 54.000 0.004 0.000 0.853 86 D CB -0.349 40.457 40.800 0.009 0.000 1.007 86 D HN 0.415 nan 8.370 nan 0.000 0.469 87 S N -0.806 114.889 115.700 -0.008 0.000 2.428 87 S HA 0.174 4.644 4.470 -0.000 0.000 0.230 87 S C 2.051 176.623 174.600 -0.047 0.000 1.014 87 S CA 0.622 58.804 58.200 -0.031 0.000 0.957 87 S CB -0.638 62.543 63.200 -0.032 0.000 0.784 87 S HN 0.756 nan 8.310 nan 0.000 0.499 88 G N 1.409 110.190 108.800 -0.032 0.000 2.132 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G C -0.201 174.669 174.900 -0.051 0.000 0.989 88 G CA 0.220 45.296 45.100 -0.041 0.000 0.676 88 G HN 0.982 nan 8.290 nan 0.000 0.522 89 K N -1.122 119.259 120.400 -0.032 0.000 2.575 89 K HA 0.818 5.137 4.320 -0.000 0.000 0.279 89 K C -1.109 175.555 176.600 0.107 0.000 0.969 89 K CA -1.324 54.963 56.287 0.000 0.000 0.868 89 K CB 1.800 34.258 32.500 -0.070 0.000 1.457 89 K HN 0.169 nan 8.250 nan 0.000 0.426 90 I N 1.600 122.269 120.570 0.166 0.000 2.498 90 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 90 I C -0.655 175.642 176.117 0.301 0.000 1.032 90 I CA -1.487 59.945 61.300 0.219 0.000 1.073 90 I CB 2.238 40.298 38.000 0.101 0.000 1.251 90 I HN 0.508 nan 8.210 nan 0.000 0.426 91 V N 7.887 127.963 119.914 0.271 0.000 2.427 91 V HA 0.157 4.277 4.120 -0.000 0.000 0.268 91 V C 0.727 176.958 176.094 0.228 0.000 1.046 91 V CA 0.154 62.478 62.300 0.040 0.000 0.970 91 V CB 1.428 33.163 31.823 -0.146 0.000 1.001 91 V HN 0.643 nan 8.190 nan 0.000 0.476 92 V N 3.901 123.965 119.914 0.251 0.000 3.660 92 V HA 0.806 4.926 4.120 -0.000 0.000 0.276 92 V C 0.577 176.853 176.094 0.303 0.000 1.317 92 V CA 0.661 63.248 62.300 0.480 0.000 1.097 92 V CB -0.396 31.756 31.823 0.547 0.000 0.863 92 V HN 1.517 nan 8.190 nan 0.000 0.438 93 A N 0.050 122.863 122.820 -0.011 0.000 2.594 93 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 93 A C -1.107 176.273 177.584 -0.341 0.000 1.061 93 A CA -0.858 50.999 52.037 -0.301 0.000 0.689 93 A CB 1.446 19.971 19.000 -0.791 0.000 1.280 93 A HN 0.284 nan 8.150 nan 0.000 0.406 94 K N 1.080 121.268 120.400 -0.355 0.000 2.358 94 K HA 0.657 4.977 4.320 -0.000 0.000 0.260 94 K C -1.385 175.000 176.600 -0.359 0.000 0.956 94 K CA -0.275 55.836 56.287 -0.294 0.000 0.834 94 K CB 1.667 34.049 32.500 -0.198 0.000 1.102 94 K HN 0.500 nan 8.250 nan 0.000 0.431 95 I N 1.764 122.126 120.570 -0.348 0.000 2.530 95 I HA 0.348 4.518 4.170 -0.000 0.000 0.297 95 I C -0.001 175.979 176.117 -0.229 0.000 1.011 95 I CA -0.414 60.663 61.300 -0.372 0.000 1.107 95 I CB 2.137 39.838 38.000 -0.499 0.000 1.285 95 I HN 0.623 nan 8.210 nan 0.000 0.436 96 T N 1.245 115.683 114.554 -0.193 0.000 2.912 96 T HA 0.968 5.318 4.350 -0.000 0.000 0.299 96 T C -0.366 174.277 174.700 -0.096 0.000 1.052 96 T CA -0.605 61.422 62.100 -0.121 0.000 0.996 96 T CB 1.827 70.638 68.868 -0.095 0.000 1.070 96 T HN 1.184 nan 8.240 nan 0.000 0.465 97 G N 1.735 110.494 108.800 -0.068 0.000 2.324 97 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 97 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 97 G C -3.494 171.386 174.900 -0.034 0.000 1.297 97 G CA -0.991 44.082 45.100 -0.044 0.000 0.853 97 G HN 0.697 nan 8.290 nan 0.000 0.535 98 P HA 0.349 nan 4.420 nan 0.000 0.268 98 P C 1.028 178.319 177.300 -0.015 0.000 1.204 98 P CA 0.740 63.829 63.100 -0.019 0.000 0.768 98 P CB 1.211 32.905 31.700 -0.009 0.000 0.842 99 A N 5.602 128.408 122.820 -0.023 0.000 1.903 99 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 99 A C 1.928 179.515 177.584 0.006 0.000 1.191 99 A CA 2.408 54.435 52.037 -0.016 0.000 0.638 99 A CB -1.201 17.782 19.000 -0.028 0.000 0.823 99 A HN 0.692 nan 8.150 nan 0.000 0.451 100 K N -0.871 119.535 120.400 0.009 0.000 2.063 100 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 100 K C 1.553 178.177 176.600 0.039 0.000 1.048 100 K CA 1.757 58.061 56.287 0.028 0.000 0.928 100 K CB -0.536 31.982 32.500 0.029 0.000 0.713 100 K HN 0.354 nan 8.250 nan 0.000 0.442 101 N N 1.342 120.062 118.700 0.034 0.000 2.120 101 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 101 N C 1.916 177.466 175.510 0.067 0.000 1.024 101 N CA 1.419 54.499 53.050 0.049 0.000 0.852 101 N CB -0.316 38.194 38.487 0.039 0.000 1.003 101 N HN 0.233 nan 8.380 nan 0.000 0.424 102 I N 0.691 121.290 120.570 0.047 0.000 2.163 102 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 102 I C 1.821 177.987 176.117 0.082 0.000 1.085 102 I CA 0.998 62.330 61.300 0.054 0.000 1.347 102 I CB -0.282 37.722 38.000 0.007 0.000 1.044 102 I HN 0.089 nan 8.210 nan 0.000 0.408 103 L N -0.076 121.186 121.223 0.065 0.000 2.362 103 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 103 L C 2.431 179.349 176.870 0.081 0.000 1.134 103 L CA 0.518 55.402 54.840 0.072 0.000 0.807 103 L CB -0.393 41.702 42.059 0.061 0.000 0.927 103 L HN 0.330 nan 8.230 nan 0.000 0.447 104 L N 0.169 121.440 121.223 0.081 0.000 2.068 104 L HA 0.010 4.350 4.340 -0.000 0.000 0.204 104 L C 2.604 179.529 176.870 0.093 0.000 1.076 104 L CA 1.863 56.749 54.840 0.078 0.000 0.753 104 L CB -0.580 41.520 42.059 0.069 0.000 0.910 104 L HN 0.074 nan 8.230 nan 0.000 0.439 105 A N -0.836 122.059 122.820 0.125 0.000 1.930 105 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 105 A C 2.240 179.917 177.584 0.155 0.000 1.175 105 A CA 1.441 53.571 52.037 0.155 0.000 0.627 105 A CB -0.722 18.452 19.000 0.290 0.000 0.815 105 A HN 0.603 nan 8.150 nan 0.000 0.443 106 E N -0.414 119.889 120.200 0.172 0.000 2.086 106 E HA -0.345 4.005 4.350 -0.000 0.000 0.205 106 E C 2.252 178.921 176.600 0.115 0.000 1.027 106 E CA 1.924 58.419 56.400 0.160 0.000 0.830 106 E CB -0.092 29.683 29.700 0.125 0.000 0.751 106 E HN 0.425 nan 8.360 nan 0.000 0.456 107 R N 0.067 120.617 120.500 0.083 0.000 2.066 107 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 107 R C 2.306 178.619 176.300 0.023 0.000 1.131 107 R CA 2.304 58.436 56.100 0.054 0.000 0.955 107 R CB -1.063 29.264 30.300 0.045 0.000 0.851 107 R HN 0.148 nan 8.270 nan 0.000 0.432 108 T N 0.584 115.152 114.554 0.023 0.000 2.708 108 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 108 T C 1.744 176.424 174.700 -0.033 0.000 1.037 108 T CA 1.660 63.758 62.100 -0.003 0.000 1.146 108 T CB -0.541 68.365 68.868 0.063 0.000 0.865 108 T HN 0.428 nan 8.240 nan 0.000 0.435 109 A N 1.125 123.924 122.820 -0.035 0.000 1.902 109 A HA 0.011 4.330 4.320 -0.000 0.000 0.217 109 A C 2.283 179.834 177.584 -0.055 0.000 1.181 109 A CA 1.218 53.190 52.037 -0.108 0.000 0.623 109 A CB -0.790 18.064 19.000 -0.242 0.000 0.818 109 A HN 0.494 nan 8.150 nan 0.000 0.443 110 L N -0.406 120.820 121.223 0.005 0.000 2.156 110 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 110 L C 2.040 178.894 176.870 -0.027 0.000 1.095 110 L CA 0.866 55.715 54.840 0.015 0.000 0.770 110 L CB -0.615 41.504 42.059 0.100 0.000 0.914 110 L HN 0.340 nan 8.230 nan 0.000 0.439 111 N N 0.084 118.751 118.700 -0.056 0.000 2.244 111 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 111 N C 1.771 177.182 175.510 -0.164 0.000 1.016 111 N CA 1.049 54.039 53.050 -0.101 0.000 0.866 111 N CB 0.018 38.419 38.487 -0.144 0.000 0.980 111 N HN 0.197 nan 8.380 nan 0.000 0.430 112 I N 1.136 121.596 120.570 -0.182 0.000 2.162 112 I HA -0.127 4.043 4.170 -0.000 0.000 0.238 112 I C 2.253 178.264 176.117 -0.178 0.000 1.076 112 I CA 0.704 61.878 61.300 -0.210 0.000 1.353 112 I CB -1.140 36.788 38.000 -0.120 0.000 1.063 112 I HN 0.058 nan 8.210 nan 0.000 0.408 113 L N 0.768 121.866 121.223 -0.209 0.000 2.012 113 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 113 L C 2.831 179.572 176.870 -0.214 0.000 1.073 113 L CA 1.960 56.573 54.840 -0.378 0.000 0.748 113 L CB -0.845 40.707 42.059 -0.845 0.000 0.891 113 L HN 0.336 nan 8.230 nan 0.000 0.431 114 S N 0.026 115.708 115.700 -0.030 0.000 2.359 114 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 114 S C 2.073 176.725 174.600 0.087 0.000 1.035 114 S CA 1.241 59.564 58.200 0.205 0.000 1.018 114 S CB -0.442 62.863 63.200 0.176 0.000 0.876 114 S HN 0.378 nan 8.310 nan 0.000 0.448 115 R N 0.613 121.106 120.500 -0.012 0.000 2.075 115 R HA 0.111 4.451 4.340 -0.000 0.000 0.226 115 R C 2.898 179.174 176.300 -0.040 0.000 1.114 115 R CA 1.130 57.206 56.100 -0.040 0.000 0.972 115 R CB -0.621 29.619 30.300 -0.099 0.000 0.869 115 R HN 0.529 nan 8.270 nan 0.000 0.437 116 S N 0.250 115.909 115.700 -0.069 0.000 2.356 116 S HA -0.125 4.344 4.470 -0.000 0.000 0.223 116 S C 1.932 176.535 174.600 0.004 0.000 1.032 116 S CA 1.712 59.880 58.200 -0.052 0.000 1.005 116 S CB -0.106 63.050 63.200 -0.074 0.000 0.867 116 S HN 0.241 nan 8.310 nan 0.000 0.449 117 S N 0.723 116.446 115.700 0.038 0.000 2.382 117 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 117 S C 2.036 176.667 174.600 0.053 0.000 1.027 117 S CA 1.104 59.352 58.200 0.080 0.000 0.991 117 S CB -1.109 62.234 63.200 0.238 0.000 0.823 117 S HN 0.716 nan 8.310 nan 0.000 0.469 118 G N 1.865 110.698 108.800 0.055 0.000 2.446 118 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.217 118 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.217 118 G C 1.341 176.261 174.900 0.032 0.000 1.168 118 G CA 0.876 45.997 45.100 0.035 0.000 0.771 118 G HN 0.491 nan 8.290 nan 0.000 0.551 119 I N 1.374 121.962 120.570 0.029 0.000 2.179 119 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 119 I C 3.315 179.459 176.117 0.046 0.000 1.088 119 I CA 1.010 62.336 61.300 0.042 0.000 1.357 119 I CB -0.241 37.781 38.000 0.036 0.000 1.051 119 I HN 0.253 nan 8.210 nan 0.000 0.409 120 A N 0.300 123.138 122.820 0.031 0.000 1.877 120 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 120 A C 2.388 180.024 177.584 0.086 0.000 1.186 120 A CA 2.540 54.597 52.037 0.033 0.000 0.620 120 A CB -1.143 17.860 19.000 0.004 0.000 0.822 120 A HN 0.392 nan 8.150 nan 0.000 0.443 121 T N 0.235 114.831 114.554 0.070 0.000 2.746 121 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 121 T C 2.209 177.001 174.700 0.154 0.000 1.039 121 T CA 1.619 63.787 62.100 0.112 0.000 1.142 121 T CB -0.436 68.450 68.868 0.030 0.000 0.866 121 T HN 0.597 nan 8.240 nan 0.000 0.444 122 A N 1.110 123.987 122.820 0.096 0.000 1.930 122 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 122 A C 2.606 180.240 177.584 0.084 0.000 1.175 122 A CA 1.743 53.827 52.037 0.078 0.000 0.627 122 A CB -0.735 18.291 19.000 0.044 0.000 0.815 122 A HN 0.422 nan 8.150 nan 0.000 0.443 123 S N -1.200 114.555 115.700 0.092 0.000 2.345 123 S HA -0.164 4.305 4.470 -0.000 0.000 0.220 123 S C 2.012 176.666 174.600 0.090 0.000 1.031 123 S CA 1.146 59.395 58.200 0.082 0.000 0.996 123 S CB -0.580 62.662 63.200 0.069 0.000 0.882 123 S HN 0.804 nan 8.310 nan 0.000 0.445 124 H N 1.900 121.006 119.070 0.059 0.000 2.421 124 H HA 0.001 4.557 4.556 -0.000 0.000 0.298 124 H C 2.155 177.520 175.328 0.062 0.000 1.087 124 H CA 1.744 57.835 56.048 0.071 0.000 1.330 124 H CB -0.157 29.678 29.762 0.121 0.000 1.388 124 H HN 0.365 nan 8.280 nan 0.000 0.526 125 K N 0.336 120.817 120.400 0.135 0.000 2.057 125 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 125 K C 2.087 178.663 176.600 -0.039 0.000 1.050 125 K CA 1.199 57.529 56.287 0.071 0.000 0.935 125 K CB 0.066 32.644 32.500 0.130 0.000 0.715 125 K HN 0.167 nan 8.250 nan 0.000 0.439 126 I N 1.446 122.004 120.570 -0.020 0.000 2.439 126 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 126 I C 2.406 178.491 176.117 -0.053 0.000 1.139 126 I CA 0.918 62.198 61.300 -0.033 0.000 1.438 126 I CB -0.643 37.351 38.000 -0.009 0.000 1.085 126 I HN 0.305 nan 8.210 nan 0.000 0.427 127 I N 0.691 121.217 120.570 -0.072 0.000 2.480 127 I HA -0.229 3.940 4.170 -0.000 0.000 0.251 127 I C 2.654 178.705 176.117 -0.110 0.000 1.124 127 I CA 1.046 62.311 61.300 -0.059 0.000 1.444 127 I CB 0.113 38.090 38.000 -0.038 0.000 1.098 127 I HN 0.201 nan 8.210 nan 0.000 0.428 128 S N 0.782 116.332 115.700 -0.249 0.000 2.402 128 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 128 S C 2.054 176.581 174.600 -0.121 0.000 1.021 128 S CA 1.258 59.313 58.200 -0.242 0.000 0.974 128 S CB -0.910 62.032 63.200 -0.429 0.000 0.800 128 S HN 0.564 nan 8.310 nan 0.000 0.484 129 L N 1.413 122.572 121.223 -0.106 0.000 2.027 129 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 129 L C 2.839 179.677 176.870 -0.054 0.000 1.074 129 L CA 1.479 56.278 54.840 -0.068 0.000 0.745 129 L CB -0.829 41.192 42.059 -0.063 0.000 0.898 129 L HN 0.393 nan 8.230 nan 0.000 0.433 130 A N -0.153 122.638 122.820 -0.048 0.000 1.908 130 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 130 A C 2.269 179.894 177.584 0.068 0.000 1.181 130 A CA 1.907 53.931 52.037 -0.021 0.000 0.627 130 A CB -0.576 18.431 19.000 0.011 0.000 0.818 130 A HN 0.451 nan 8.150 nan 0.000 0.445 131 R N 0.373 120.900 120.500 0.046 0.000 2.120 131 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 131 R C 2.554 178.866 176.300 0.020 0.000 1.123 131 R CA 1.607 57.731 56.100 0.039 0.000 0.975 131 R CB -0.389 29.907 30.300 -0.006 0.000 0.866 131 R HN 0.730 nan 8.270 nan 0.000 0.446 132 S N -0.834 114.863 115.700 -0.004 0.000 2.442 132 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 132 S C 1.827 176.428 174.600 0.000 0.000 1.007 132 S CA 1.407 59.602 58.200 -0.009 0.000 0.965 132 S CB -0.458 62.728 63.200 -0.024 0.000 0.773 132 S HN 0.476 nan 8.310 nan 0.000 0.504 133 T N -2.885 111.675 114.554 0.010 0.000 3.129 133 T HA 0.470 4.820 4.350 -0.000 0.000 0.251 133 T C 1.526 176.250 174.700 0.040 0.000 1.117 133 T CA 0.677 62.785 62.100 0.013 0.000 1.034 133 T CB -0.341 68.523 68.868 -0.007 0.000 0.968 133 T HN 1.247 nan 8.240 nan 0.000 0.526 134 G N 0.443 109.273 108.800 0.050 0.000 2.157 134 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.239 134 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.239 134 G C -0.187 174.763 174.900 0.084 0.000 0.982 134 G CA -0.047 45.082 45.100 0.047 0.000 0.650 134 G HN 0.718 nan 8.290 nan 0.000 0.527 135 Y N 1.781 122.069 120.300 -0.020 0.000 2.526 135 Y HA 0.460 5.010 4.550 -0.001 0.000 0.330 135 Y C 1.385 177.287 175.900 0.004 0.000 1.156 135 Y CA 0.419 58.514 58.100 -0.007 0.000 1.419 135 Y CB 0.665 39.108 38.460 -0.027 0.000 1.250 135 Y HN 0.135 nan 8.280 nan 0.000 0.540 136 K N 4.066 124.130 120.400 -0.561 0.000 2.358 136 K HA 0.233 4.552 4.320 -0.000 0.000 0.200 136 K C 1.033 177.261 176.600 -0.619 0.000 1.030 136 K CA 0.285 56.308 56.287 -0.441 0.000 1.097 136 K CB 0.639 32.998 32.500 -0.236 0.000 0.862 136 K HN 0.844 nan 8.250 nan 0.000 0.534 137 G N 0.733 108.717 108.800 -1.360 0.000 2.485 137 G HA2 0.063 4.023 3.960 -0.000 0.000 0.260 137 G HA3 0.063 4.023 3.960 -0.000 0.000 0.260 137 G C -0.461 174.294 174.900 -0.241 0.000 1.459 137 G CA -0.092 44.560 45.100 -0.747 0.000 1.060 137 G HN 0.049 nan 8.290 nan 0.000 0.546 138 T N -1.227 113.403 114.554 0.127 0.000 2.908 138 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 138 T C -1.055 173.836 174.700 0.318 0.000 1.034 138 T CA -0.557 61.654 62.100 0.185 0.000 1.010 138 T CB 1.090 70.011 68.868 0.088 0.000 1.068 138 T HN 0.190 nan 8.240 nan 0.000 0.481 139 I N 3.697 124.408 120.570 0.235 0.000 2.339 139 I HA 0.669 4.839 4.170 -0.000 0.000 0.290 139 I C 0.369 176.583 176.117 0.162 0.000 0.994 139 I CA -0.306 61.119 61.300 0.209 0.000 1.191 139 I CB 1.272 39.357 38.000 0.143 0.000 1.343 139 I HN 0.783 nan 8.210 nan 0.000 0.458 140 A N 4.155 127.085 122.820 0.183 0.000 2.350 140 A HA 0.934 5.254 4.320 -0.000 0.000 0.318 140 A C 0.318 178.014 177.584 0.186 0.000 1.132 140 A CA -0.274 51.877 52.037 0.191 0.000 0.811 140 A CB 0.887 20.049 19.000 0.270 0.000 1.313 140 A HN 0.730 nan 8.150 nan 0.000 0.454 141 G N -0.804 108.099 108.800 0.172 0.000 2.531 141 G HA2 0.586 4.546 3.960 -0.000 0.000 0.253 141 G HA3 0.586 4.546 3.960 -0.000 0.000 0.253 141 G C 0.221 175.176 174.900 0.092 0.000 1.439 141 G CA 0.457 45.661 45.100 0.173 0.000 1.056 141 G HN 1.538 nan 8.290 nan 0.000 0.555 142 T N -4.237 110.370 114.554 0.089 0.000 2.618 142 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 142 T C 0.449 175.076 174.700 -0.121 0.000 1.027 142 T CA -0.773 61.294 62.100 -0.055 0.000 1.063 142 T CB 1.802 70.711 68.868 0.068 0.000 1.440 142 T HN 0.269 nan 8.240 nan 0.000 0.505 143 R N -0.078 120.367 120.500 -0.092 0.000 2.427 143 R HA 0.243 4.582 4.340 -0.000 0.000 0.262 143 R C 0.299 176.580 176.300 -0.032 0.000 0.943 143 R CA -0.104 55.939 56.100 -0.096 0.000 1.081 143 R CB 0.126 30.378 30.300 -0.080 0.000 1.166 143 R HN 0.467 nan 8.270 nan 0.000 0.534 144 K N 1.600 122.042 120.400 0.069 0.000 3.192 144 K HA 0.036 4.355 4.320 -0.000 0.000 0.269 144 K C 0.139 176.825 176.600 0.143 0.000 1.270 144 K CA 0.010 56.353 56.287 0.093 0.000 1.249 144 K CB 0.328 32.876 32.500 0.081 0.000 1.528 144 K HN 0.112 nan 8.250 nan 0.000 0.360 145 T N -2.108 112.468 114.554 0.037 0.000 2.881 145 T HA 0.137 4.487 4.350 -0.000 0.000 0.278 145 T C 0.669 175.371 174.700 0.003 0.000 0.982 145 T CA -0.943 61.162 62.100 0.008 0.000 0.989 145 T CB 1.256 70.050 68.868 -0.123 0.000 1.058 145 T HN 0.268 nan 8.240 nan 0.000 0.529 146 T N -0.325 114.227 114.554 -0.003 0.000 2.814 146 T HA 0.346 4.696 4.350 -0.000 0.000 0.297 146 T C -2.670 172.024 174.700 -0.010 0.000 0.956 146 T CA -1.554 60.539 62.100 -0.011 0.000 1.123 146 T CB -0.329 68.523 68.868 -0.026 0.000 0.902 146 T HN 0.407 nan 8.240 nan 0.000 0.528 147 P HA 0.194 nan 4.420 nan 0.000 0.256 147 P C 1.217 178.539 177.300 0.036 0.000 1.173 147 P CA 1.324 64.432 63.100 0.013 0.000 0.768 147 P CB -0.093 31.615 31.700 0.013 0.000 0.758 148 G N 2.871 111.705 108.800 0.057 0.000 2.241 148 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 148 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 148 G C 0.393 175.386 174.900 0.155 0.000 0.998 148 G CA 0.018 45.186 45.100 0.113 0.000 0.621 148 G HN 0.539 nan 8.290 nan 0.000 0.519 149 L N 0.909 122.181 121.223 0.082 0.000 2.965 149 L HA 0.539 4.879 4.340 -0.000 0.000 0.254 149 L C 2.076 178.952 176.870 0.011 0.000 1.220 149 L CA 0.800 55.679 54.840 0.064 0.000 1.023 149 L CB 0.017 42.053 42.059 -0.039 0.000 1.355 149 L HN 0.343 nan 8.230 nan 0.000 0.545 150 R N -0.378 120.125 120.500 0.006 0.000 2.091 150 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 150 R C 2.287 178.575 176.300 -0.021 0.000 1.136 150 R CA 1.802 57.851 56.100 -0.085 0.000 0.959 150 R CB -0.077 30.112 30.300 -0.186 0.000 0.856 150 R HN 0.349 nan 8.270 nan 0.000 0.437 151 R N 0.247 120.837 120.500 0.149 0.000 2.083 151 R HA -0.175 4.164 4.340 -0.000 0.000 0.237 151 R C 2.301 178.705 176.300 0.174 0.000 1.137 151 R CA 1.778 58.049 56.100 0.285 0.000 0.951 151 R CB -0.430 30.066 30.300 0.326 0.000 0.851 151 R HN 0.301 nan 8.270 nan 0.000 0.434 152 L N 1.485 122.692 121.223 -0.027 0.000 2.046 152 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 152 L C 1.679 178.475 176.870 -0.124 0.000 1.077 152 L CA 1.889 56.518 54.840 -0.353 0.000 0.747 152 L CB -0.388 41.310 42.059 -0.601 0.000 0.896 152 L HN 0.238 nan 8.230 nan 0.000 0.432 153 E N -0.825 119.324 120.200 -0.085 0.000 2.107 153 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 153 E C 2.004 178.573 176.600 -0.051 0.000 0.982 153 E CA 0.744 57.102 56.400 -0.069 0.000 0.809 153 E CB -0.031 29.614 29.700 -0.091 0.000 0.756 153 E HN 0.400 nan 8.360 nan 0.000 0.459 154 K N 0.518 120.902 120.400 -0.027 0.000 2.057 154 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 154 K C 2.055 178.701 176.600 0.076 0.000 1.050 154 K CA 0.916 57.205 56.287 0.004 0.000 0.935 154 K CB -0.548 32.003 32.500 0.084 0.000 0.715 154 K HN 0.218 nan 8.250 nan 0.000 0.439 155 Y N 2.271 122.580 120.300 0.016 0.000 2.165 155 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 155 Y C 2.334 178.187 175.900 -0.077 0.000 1.155 155 Y CA 1.854 59.960 58.100 0.010 0.000 1.164 155 Y CB -0.158 38.381 38.460 0.131 0.000 0.978 155 Y HN -0.011 nan 8.280 nan 0.000 0.513 156 S N 0.333 116.090 115.700 0.094 0.000 2.382 156 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 156 S C 1.961 176.502 174.600 -0.099 0.000 1.027 156 S CA 1.656 59.847 58.200 -0.015 0.000 0.991 156 S CB -0.373 62.837 63.200 0.017 0.000 0.823 156 S HN 0.504 nan 8.310 nan 0.000 0.469 157 M N 0.852 120.409 119.600 -0.072 0.000 2.080 157 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 157 M C 2.024 178.248 176.300 -0.127 0.000 1.068 157 M CA 1.471 56.736 55.300 -0.058 0.000 1.109 157 M CB -0.686 31.891 32.600 -0.038 0.000 1.342 157 M HN 0.264 nan 8.290 nan 0.000 0.405 158 L N -0.605 120.486 121.223 -0.221 0.000 2.012 158 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 158 L C 2.472 178.974 176.870 -0.613 0.000 1.073 158 L CA 1.072 55.706 54.840 -0.344 0.000 0.748 158 L CB -0.800 41.019 42.059 -0.399 0.000 0.891 158 L HN 0.143 nan 8.230 nan 0.000 0.431 159 V N 0.308 119.732 119.914 -0.817 0.000 2.332 159 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 159 V C 2.484 178.410 176.094 -0.280 0.000 1.055 159 V CA 2.024 63.846 62.300 -0.796 0.000 1.038 159 V CB -1.263 30.235 31.823 -0.541 0.000 0.651 159 V HN 0.608 nan 8.190 nan 0.000 0.450 160 G N -1.015 107.697 108.800 -0.146 0.000 2.625 160 G HA2 0.209 4.169 3.960 -0.000 0.000 0.214 160 G HA3 0.209 4.169 3.960 -0.000 0.000 0.214 160 G C 1.264 176.206 174.900 0.070 0.000 1.132 160 G CA 0.850 45.967 45.100 0.029 0.000 0.782 160 G HN 1.090 nan 8.290 nan 0.000 0.538 161 G N -2.082 106.716 108.800 -0.002 0.000 2.157 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.239 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.239 161 G C 0.349 175.267 174.900 0.030 0.000 0.982 161 G CA 0.133 45.259 45.100 0.043 0.000 0.650 161 G HN 0.556 nan 8.290 nan 0.000 0.527 162 C N 0.506 119.816 119.300 0.016 0.000 2.335 162 C HA 0.662 5.121 4.460 -0.000 0.000 0.363 162 C C 0.689 175.700 174.990 0.035 0.000 1.198 162 C CA -0.821 58.220 59.018 0.037 0.000 2.279 162 C CB 1.484 29.255 27.740 0.052 0.000 2.334 162 C HN 0.540 nan 8.230 nan 0.000 0.559 163 D N 0.539 120.975 120.400 0.059 0.000 2.302 163 D HA 0.079 4.719 4.640 -0.000 0.000 0.248 163 D C 0.836 177.180 176.300 0.073 0.000 1.094 163 D CA 0.336 54.371 54.000 0.058 0.000 0.897 163 D CB 1.452 42.288 40.800 0.061 0.000 1.200 163 D HN 0.559 nan 8.370 nan 0.000 0.429 164 T N 1.996 116.590 114.554 0.067 0.000 3.014 164 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 164 T C 0.424 175.215 174.700 0.152 0.000 1.078 164 T CA 1.098 63.241 62.100 0.073 0.000 1.135 164 T CB -0.292 68.624 68.868 0.080 0.000 0.895 164 T HN 0.715 nan 8.240 nan 0.000 0.480 165 H N 0.335 119.421 119.070 0.026 0.000 1.456 165 H HA -0.191 4.364 4.556 -0.001 0.000 0.090 165 H C 0.145 175.493 175.328 0.035 0.000 1.131 165 H CA 0.532 56.596 56.048 0.026 0.000 1.900 165 H CB -0.218 29.556 29.762 0.020 0.000 2.256 165 H HN 0.396 nan 8.280 nan 0.000 0.960 166 R N 1.463 122.196 120.500 0.388 0.000 2.570 166 R HA -0.023 4.317 4.340 -0.000 0.000 0.277 166 R C 0.341 176.758 176.300 0.195 0.000 1.039 166 R CA 0.492 56.736 56.100 0.240 0.000 1.065 166 R CB 0.105 30.554 30.300 0.249 0.000 0.964 166 R HN 0.606 nan 8.270 nan 0.000 0.428 167 Y N 2.392 122.724 120.300 0.053 0.000 2.163 167 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 167 Y C 0.172 176.086 175.900 0.023 0.000 1.136 167 Y CA 2.315 60.433 58.100 0.030 0.000 1.147 167 Y CB 0.350 38.825 38.460 0.025 0.000 0.987 167 Y HN 0.961 nan 8.280 nan 0.000 0.509 168 D N -3.101 117.407 120.400 0.180 0.000 2.825 168 D HA 0.131 4.770 4.640 -0.000 0.000 0.327 168 D C 0.058 176.403 176.300 0.075 0.000 1.277 168 D CA -0.526 53.533 54.000 0.098 0.000 0.950 168 D CB -0.093 40.811 40.800 0.173 0.000 1.438 168 D HN -0.003 nan 8.370 nan 0.000 0.526 169 L N -0.232 121.023 121.223 0.054 0.000 2.551 169 L HA 0.055 4.394 4.340 -0.000 0.000 0.228 169 L C 1.253 178.145 176.870 0.037 0.000 1.153 169 L CA 0.741 55.604 54.840 0.039 0.000 0.851 169 L CB -0.317 41.761 42.059 0.033 0.000 0.959 169 L HN 0.305 nan 8.230 nan 0.000 0.451 170 S N -1.903 113.827 115.700 0.050 0.000 2.540 170 S HA 0.066 4.535 4.470 -0.000 0.000 0.218 170 S C 1.901 176.517 174.600 0.026 0.000 0.977 170 S CA 0.040 58.260 58.200 0.034 0.000 0.918 170 S CB 0.599 63.821 63.200 0.037 0.000 0.806 170 S HN 0.248 nan 8.310 nan 0.000 0.496 171 S N 1.035 116.761 115.700 0.042 0.000 2.444 171 S HA 0.380 4.850 4.470 -0.000 0.000 0.223 171 S C 0.401 175.009 174.600 0.014 0.000 1.054 171 S CA 0.189 58.413 58.200 0.040 0.000 0.947 171 S CB 0.181 63.438 63.200 0.094 0.000 0.850 171 S HN 0.548 nan 8.310 nan 0.000 0.527 172 M N 1.570 121.181 119.600 0.019 0.000 2.324 172 M HA 0.462 4.941 4.480 -0.000 0.000 0.288 172 M C -1.927 174.372 176.300 -0.002 0.000 1.097 172 M CA -0.465 54.835 55.300 -0.001 0.000 0.928 172 M CB 1.685 34.285 32.600 0.000 0.000 1.648 172 M HN -0.116 nan 8.290 nan 0.000 0.460 173 V N 5.384 125.283 119.914 -0.024 0.000 2.686 173 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 173 V C 0.040 176.094 176.094 -0.067 0.000 1.055 173 V CA 0.064 62.336 62.300 -0.046 0.000 1.050 173 V CB 1.333 33.122 31.823 -0.057 0.000 0.984 173 V HN 0.895 nan 8.190 nan 0.000 0.482 174 M N 5.685 125.215 119.600 -0.116 0.000 2.053 174 M HA 0.469 4.948 4.480 -0.000 0.000 0.297 174 M C -1.188 174.903 176.300 -0.349 0.000 0.921 174 M CA -0.222 54.991 55.300 -0.145 0.000 0.918 174 M CB 1.493 34.052 32.600 -0.068 0.000 1.499 174 M HN 0.441 nan 8.290 nan 0.000 0.422 175 L N 3.381 124.402 121.223 -0.337 0.000 2.334 175 L HA 0.530 4.869 4.340 -0.000 0.000 0.277 175 L C -0.140 176.566 176.870 -0.273 0.000 1.075 175 L CA -0.510 54.029 54.840 -0.502 0.000 0.804 175 L CB 1.149 43.049 42.059 -0.265 0.000 1.174 175 L HN 0.570 nan 8.230 nan 0.000 0.438 176 K N 0.213 120.525 120.400 -0.147 0.000 2.149 176 K HA 0.255 4.575 4.320 -0.000 0.000 0.241 176 K C 0.468 177.024 176.600 -0.073 0.000 1.083 176 K CA -0.524 55.763 56.287 0.001 0.000 0.885 176 K CB 0.407 32.950 32.500 0.073 0.000 1.374 176 K HN 0.529 nan 8.250 nan 0.000 0.511 177 D N -0.085 120.255 120.400 -0.101 0.000 2.106 177 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 177 D C 0.764 176.197 176.300 -1.445 0.000 0.997 177 D CA 1.933 55.776 54.000 -0.262 0.000 0.834 177 D CB -0.521 40.494 40.800 0.358 0.000 0.956 177 D HN 0.466 nan 8.370 nan 0.000 0.448 178 N N -0.284 117.711 118.700 -1.174 0.000 2.094 178 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 178 N C 1.515 176.366 175.510 -1.097 0.000 1.023 178 N CA 1.626 53.771 53.050 -1.509 0.000 0.857 178 N CB -0.326 37.744 38.487 -0.696 0.000 1.013 178 N HN 0.402 nan 8.380 nan 0.000 0.426 179 H N 0.040 118.743 119.070 -0.612 0.000 2.403 179 H HA 0.090 4.646 4.556 -0.000 0.000 0.298 179 H C 2.095 177.217 175.328 -0.343 0.000 1.059 179 H CA 1.145 56.975 56.048 -0.363 0.000 1.363 179 H CB -0.308 29.321 29.762 -0.222 0.000 1.410 179 H HN 0.360 nan 8.280 nan 0.000 0.528 180 I N -1.214 119.179 120.570 -0.294 0.000 2.202 180 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 180 I C 1.416 177.488 176.117 -0.076 0.000 1.091 180 I CA 1.226 62.426 61.300 -0.168 0.000 1.368 180 I CB -0.378 37.564 38.000 -0.096 0.000 1.058 180 I HN 0.224 nan 8.210 nan 0.000 0.410 181 W N 1.558 122.872 121.300 0.024 0.000 3.047 181 W HA 0.473 5.133 4.660 -0.000 0.000 0.250 181 W C 2.281 178.802 176.519 0.002 0.000 1.314 181 W CA 0.260 57.611 57.345 0.009 0.000 1.540 181 W CB -0.927 28.535 29.460 0.003 0.000 1.127 181 W HN 0.221 nan 8.180 nan 0.000 0.679 182 A N 1.727 124.561 122.820 0.024 0.000 1.968 182 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 182 A C 2.136 179.741 177.584 0.034 0.000 1.169 182 A CA 2.345 54.395 52.037 0.022 0.000 0.638 182 A CB -0.974 17.955 19.000 -0.120 0.000 0.812 182 A HN 0.274 nan 8.150 nan 0.000 0.446 183 T N -5.764 108.802 114.554 0.021 0.000 3.037 183 T HA 0.451 4.801 4.350 -0.000 0.000 0.252 183 T C 1.418 176.146 174.700 0.047 0.000 1.073 183 T CA 1.208 63.324 62.100 0.027 0.000 1.091 183 T CB 0.615 69.490 68.868 0.012 0.000 0.935 183 T HN 1.481 nan 8.240 nan 0.000 0.488 184 G N 1.148 109.993 108.800 0.076 0.000 2.612 184 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.200 184 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.200 184 G C 0.222 175.174 174.900 0.086 0.000 1.053 184 G CA 0.206 45.356 45.100 0.084 0.000 0.707 184 G HN 1.566 nan 8.290 nan 0.000 0.497 185 S N -0.870 114.866 115.700 0.060 0.000 2.565 185 S HA 0.676 5.146 4.470 -0.000 0.000 0.269 185 S C 0.881 175.496 174.600 0.026 0.000 1.153 185 S CA -0.043 58.188 58.200 0.051 0.000 0.835 185 S CB 1.275 64.496 63.200 0.035 0.000 1.122 185 S HN 0.507 nan 8.310 nan 0.000 0.462 186 I N 1.187 121.769 120.570 0.020 0.000 2.248 186 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 186 I C 2.538 178.648 176.117 -0.012 0.000 1.107 186 I CA 1.864 63.162 61.300 -0.004 0.000 1.373 186 I CB -0.596 37.398 38.000 -0.010 0.000 1.055 186 I HN 0.816 nan 8.210 nan 0.000 0.418 187 T N 0.465 115.015 114.554 -0.007 0.000 2.746 187 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 187 T C 1.700 176.397 174.700 -0.005 0.000 1.039 187 T CA 1.330 63.423 62.100 -0.011 0.000 1.142 187 T CB -0.247 68.616 68.868 -0.008 0.000 0.866 187 T HN 0.332 nan 8.240 nan 0.000 0.444 188 N N 1.311 120.013 118.700 0.003 0.000 2.171 188 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 188 N C 2.192 177.703 175.510 0.002 0.000 1.021 188 N CA 1.193 54.247 53.050 0.007 0.000 0.854 188 N CB -0.545 37.952 38.487 0.016 0.000 0.994 188 N HN 0.398 nan 8.380 nan 0.000 0.426 189 A N 1.104 123.922 122.820 -0.003 0.000 1.865 189 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 189 A C 2.538 180.113 177.584 -0.016 0.000 1.191 189 A CA 1.537 53.569 52.037 -0.008 0.000 0.623 189 A CB -0.934 18.054 19.000 -0.020 0.000 0.826 189 A HN 0.092 nan 8.150 nan 0.000 0.444 190 V N 0.183 120.083 119.914 -0.022 0.000 2.332 190 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 190 V C 2.485 178.571 176.094 -0.013 0.000 1.055 190 V CA 2.454 64.739 62.300 -0.025 0.000 1.038 190 V CB -0.747 31.059 31.823 -0.029 0.000 0.651 190 V HN 0.550 nan 8.190 nan 0.000 0.450 191 K N 0.052 120.448 120.400 -0.007 0.000 2.026 191 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 191 K C 2.121 178.723 176.600 0.004 0.000 1.048 191 K CA 1.640 57.927 56.287 0.000 0.000 0.929 191 K CB -0.343 32.158 32.500 0.002 0.000 0.713 191 K HN 0.430 nan 8.250 nan 0.000 0.439 192 N N 0.910 119.613 118.700 0.004 0.000 2.120 192 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 192 N C 1.802 177.315 175.510 0.005 0.000 1.024 192 N CA 1.431 54.485 53.050 0.007 0.000 0.852 192 N CB -0.309 38.183 38.487 0.009 0.000 1.003 192 N HN 0.193 nan 8.380 nan 0.000 0.424 193 A N 1.279 124.098 122.820 -0.001 0.000 1.902 193 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 193 A C 2.298 179.879 177.584 -0.005 0.000 1.181 193 A CA 1.590 53.622 52.037 -0.008 0.000 0.623 193 A CB -0.445 18.539 19.000 -0.027 0.000 0.818 193 A HN 0.170 nan 8.150 nan 0.000 0.443 194 R N 0.197 120.696 120.500 -0.001 0.000 2.115 194 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 194 R C 1.995 178.305 176.300 0.018 0.000 1.111 194 R CA 1.618 57.723 56.100 0.009 0.000 0.976 194 R CB -0.844 29.465 30.300 0.015 0.000 0.870 194 R HN 0.385 nan 8.270 nan 0.000 0.445 195 A N -0.252 122.577 122.820 0.015 0.000 2.070 195 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 195 A C 1.909 179.504 177.584 0.018 0.000 1.159 195 A CA 1.719 53.768 52.037 0.019 0.000 0.656 195 A CB -0.328 18.681 19.000 0.015 0.000 0.800 195 A HN 0.279 nan 8.150 nan 0.000 0.453 196 V N -3.814 116.107 119.914 0.011 0.000 3.307 196 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 196 V C 2.247 178.339 176.094 -0.003 0.000 1.196 196 V CA 0.643 62.947 62.300 0.007 0.000 1.132 196 V CB -0.907 30.920 31.823 0.006 0.000 0.875 196 V HN 0.744 nan 8.190 nan 0.000 0.468 197 C N 0.859 120.153 119.300 -0.010 0.000 2.495 197 C HA 0.648 5.108 4.460 -0.000 0.000 0.275 197 C C 1.725 176.686 174.990 -0.048 0.000 1.392 197 C CA -0.009 58.990 59.018 -0.032 0.000 1.766 197 C CB -1.251 26.467 27.740 -0.036 0.000 1.933 197 C HN 1.376 nan 8.230 nan 0.000 0.519 198 G N 1.207 110.002 108.800 -0.008 0.000 2.698 198 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.233 198 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.233 198 G C -0.001 174.912 174.900 0.020 0.000 1.352 198 G CA 0.493 45.611 45.100 0.029 0.000 0.879 198 G HN 1.219 nan 8.290 nan 0.000 0.567 199 F N -0.521 119.432 119.950 0.005 0.000 2.259 199 F HA 0.438 4.964 4.527 -0.001 0.000 0.298 199 F C 2.557 178.362 175.800 0.007 0.000 1.088 199 F CA 1.689 59.694 58.000 0.007 0.000 1.358 199 F CB -0.869 38.136 39.000 0.008 0.000 1.040 199 F HN 0.908 nan 8.300 nan 0.000 0.505 200 A N 0.783 122.852 122.820 -1.252 0.000 2.125 200 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 200 A C 0.989 178.366 177.584 -0.346 0.000 1.156 200 A CA 1.128 52.623 52.037 -0.904 0.000 0.671 200 A CB -1.112 17.357 19.000 -0.885 0.000 0.794 200 A HN 0.475 nan 8.150 nan 0.000 0.459 201 V N -1.263 118.515 119.914 -0.226 0.000 2.735 201 V HA 0.520 4.639 4.120 -0.000 0.000 0.310 201 V C -0.579 175.479 176.094 -0.061 0.000 1.061 201 V CA -1.297 60.934 62.300 -0.116 0.000 0.913 201 V CB 1.678 33.444 31.823 -0.095 0.000 1.005 201 V HN 0.307 nan 8.190 nan 0.000 0.428 202 K N 4.932 125.308 120.400 -0.039 0.000 2.219 202 K HA 0.533 4.853 4.320 -0.000 0.000 0.258 202 K C -0.771 175.816 176.600 -0.021 0.000 1.008 202 K CA -0.463 55.814 56.287 -0.018 0.000 0.928 202 K CB 0.876 33.368 32.500 -0.014 0.000 0.983 202 K HN 0.588 nan 8.250 nan 0.000 0.484 203 I N 1.965 122.527 120.570 -0.014 0.000 2.466 203 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 203 I C -0.329 175.775 176.117 -0.022 0.000 1.026 203 I CA -0.465 60.820 61.300 -0.026 0.000 1.078 203 I CB 1.732 39.715 38.000 -0.028 0.000 1.249 203 I HN 0.723 nan 8.210 nan 0.000 0.429 204 E N 5.908 126.088 120.200 -0.032 0.000 2.187 204 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 204 E C -1.800 174.772 176.600 -0.047 0.000 0.896 204 E CA -0.545 55.842 56.400 -0.022 0.000 0.766 204 E CB 2.161 31.861 29.700 -0.000 0.000 1.142 204 E HN 0.348 nan 8.360 nan 0.000 0.408 205 V N 4.197 124.088 119.914 -0.039 0.000 2.487 205 V HA 0.209 4.329 4.120 -0.000 0.000 0.298 205 V C -0.288 175.787 176.094 -0.031 0.000 1.028 205 V CA -0.842 61.427 62.300 -0.053 0.000 0.860 205 V CB 1.512 33.301 31.823 -0.055 0.000 0.991 205 V HN 0.803 nan 8.190 nan 0.000 0.427 206 E N 3.807 123.989 120.200 -0.031 0.000 2.166 206 E HA 0.241 4.591 4.350 -0.000 0.000 0.279 206 E C -1.060 175.541 176.600 0.001 0.000 1.095 206 E CA -0.308 56.088 56.400 -0.007 0.000 0.888 206 E CB 0.529 30.228 29.700 -0.001 0.000 1.041 206 E HN 0.755 nan 8.360 nan 0.000 0.414 207 C N 5.488 124.791 119.300 0.005 0.000 2.382 207 C HA 0.350 4.809 4.460 -0.000 0.000 0.327 207 C C 1.367 176.369 174.990 0.020 0.000 1.250 207 C CA -0.653 58.371 59.018 0.009 0.000 1.707 207 C CB 0.489 28.225 27.740 -0.007 0.000 2.272 207 C HN 0.899 nan 8.230 nan 0.000 0.506 208 L N 1.246 122.487 121.223 0.030 0.000 2.425 208 L HA 0.130 4.470 4.340 -0.000 0.000 0.215 208 L C 1.201 178.087 176.870 0.026 0.000 1.065 208 L CA 0.730 55.590 54.840 0.033 0.000 0.842 208 L CB -0.237 41.849 42.059 0.046 0.000 1.033 208 L HN 0.608 nan 8.230 nan 0.000 0.474 209 S N -0.801 114.913 115.700 0.023 0.000 2.745 209 S HA 0.123 4.593 4.470 -0.000 0.000 0.292 209 S C 0.805 175.410 174.600 0.008 0.000 1.127 209 S CA -0.560 57.651 58.200 0.017 0.000 1.007 209 S CB 2.048 65.259 63.200 0.018 0.000 1.165 209 S HN 0.147 nan 8.310 nan 0.000 0.544 210 E N 0.080 120.283 120.200 0.005 0.000 2.340 210 E HA -0.051 4.298 4.350 -0.000 0.000 0.194 210 E C 0.348 176.941 176.600 -0.012 0.000 0.996 210 E CA 0.773 57.172 56.400 -0.001 0.000 0.869 210 E CB 0.028 29.731 29.700 0.005 0.000 0.835 210 E HN 0.701 nan 8.360 nan 0.000 0.493 211 D N -0.532 119.864 120.400 -0.008 0.000 2.360 211 D HA -0.042 4.598 4.640 -0.000 0.000 0.210 211 D C 1.193 177.485 176.300 -0.014 0.000 1.047 211 D CA 0.049 54.041 54.000 -0.013 0.000 0.854 211 D CB 0.147 40.944 40.800 -0.006 0.000 0.936 211 D HN 0.037 nan 8.370 nan 0.000 0.514 212 E N -0.060 120.135 120.200 -0.008 0.000 2.502 212 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 212 E C 1.013 177.597 176.600 -0.027 0.000 1.062 212 E CA 0.321 56.718 56.400 -0.004 0.000 0.867 212 E CB 0.711 30.419 29.700 0.014 0.000 0.888 212 E HN 0.513 nan 8.360 nan 0.000 0.510 213 A N -0.206 122.584 122.820 -0.049 0.000 2.141 213 A HA 0.036 4.355 4.320 -0.000 0.000 0.196 213 A C 1.961 179.455 177.584 -0.151 0.000 1.502 213 A CA 0.371 52.355 52.037 -0.089 0.000 1.075 213 A CB 0.193 19.150 19.000 -0.072 0.000 1.217 213 A HN 0.146 nan 8.150 nan 0.000 0.477 214 T N -0.165 114.317 114.554 -0.120 0.000 2.985 214 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 214 T C 1.702 176.326 174.700 -0.126 0.000 1.076 214 T CA 1.765 63.780 62.100 -0.142 0.000 1.135 214 T CB -0.153 68.662 68.868 -0.088 0.000 0.890 214 T HN 0.626 nan 8.240 nan 0.000 0.480 215 E N 0.330 120.476 120.200 -0.089 0.000 2.046 215 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 215 E C 2.380 178.928 176.600 -0.086 0.000 0.982 215 E CA 1.031 57.389 56.400 -0.069 0.000 0.800 215 E CB -0.461 29.214 29.700 -0.041 0.000 0.756 215 E HN 0.508 nan 8.360 nan 0.000 0.449 216 A N 1.618 124.380 122.820 -0.096 0.000 1.883 216 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 216 A C 2.203 179.701 177.584 -0.144 0.000 1.186 216 A CA 1.561 53.538 52.037 -0.101 0.000 0.624 216 A CB -0.618 18.323 19.000 -0.098 0.000 0.822 216 A HN 0.402 nan 8.150 nan 0.000 0.444 217 I N -0.288 120.145 120.570 -0.229 0.000 2.361 217 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 217 I C 2.266 178.260 176.117 -0.205 0.000 1.133 217 I CA 1.646 62.752 61.300 -0.323 0.000 1.413 217 I CB -1.454 36.208 38.000 -0.563 0.000 1.073 217 I HN 0.462 nan 8.210 nan 0.000 0.424 218 E N 0.651 120.760 120.200 -0.152 0.000 2.158 218 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 218 E C 2.284 178.840 176.600 -0.073 0.000 0.982 218 E CA 0.910 57.248 56.400 -0.103 0.000 0.823 218 E CB 0.026 29.679 29.700 -0.079 0.000 0.766 218 E HN 0.442 nan 8.360 nan 0.000 0.468 219 A N -0.243 122.536 122.820 -0.069 0.000 2.066 219 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 219 A C 1.766 179.327 177.584 -0.038 0.000 1.157 219 A CA 1.255 53.265 52.037 -0.045 0.000 0.670 219 A CB -0.229 18.746 19.000 -0.041 0.000 0.804 219 A HN 0.380 nan 8.150 nan 0.000 0.453 220 G N -2.645 106.124 108.800 -0.052 0.000 2.159 220 G HA2 0.220 4.180 3.960 -0.000 0.000 0.170 220 G HA3 0.220 4.180 3.960 -0.000 0.000 0.170 220 G C 0.342 175.232 174.900 -0.018 0.000 1.007 220 G CA 0.082 45.164 45.100 -0.029 0.000 0.672 220 G HN 1.479 nan 8.290 nan 0.000 0.507 221 A N 0.287 123.082 122.820 -0.041 0.000 2.531 221 A HA 0.477 4.796 4.320 -0.000 0.000 0.236 221 A C 1.175 178.768 177.584 0.015 0.000 1.062 221 A CA 1.074 53.095 52.037 -0.027 0.000 0.760 221 A CB 0.260 19.227 19.000 -0.055 0.000 0.995 221 A HN 0.276 nan 8.150 nan 0.000 0.501 222 D N 0.359 120.782 120.400 0.039 0.000 2.301 222 D HA 0.122 4.762 4.640 -0.000 0.000 0.206 222 D C -0.081 176.288 176.300 0.115 0.000 0.979 222 D CA 1.155 55.205 54.000 0.084 0.000 0.874 222 D CB 0.394 41.227 40.800 0.054 0.000 0.968 222 D HN 0.266 nan 8.370 nan 0.000 0.510 223 V N 1.923 121.881 119.914 0.074 0.000 2.760 223 V HA 0.306 4.425 4.120 -0.000 0.000 0.309 223 V C -0.713 175.417 176.094 0.059 0.000 1.077 223 V CA -0.791 61.558 62.300 0.082 0.000 0.910 223 V CB 3.156 34.994 31.823 0.025 0.000 1.008 223 V HN -0.081 nan 8.190 nan 0.000 0.424 224 I N 4.300 124.923 120.570 0.088 0.000 2.465 224 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 224 I C -0.267 175.873 176.117 0.038 0.000 1.014 224 I CA -0.439 60.886 61.300 0.043 0.000 1.093 224 I CB 1.785 39.802 38.000 0.029 0.000 1.267 224 I HN 0.670 nan 8.210 nan 0.000 0.431 225 M N 5.929 125.540 119.600 0.019 0.000 2.336 225 M HA 0.362 4.842 4.480 -0.000 0.000 0.342 225 M C -0.319 175.987 176.300 0.011 0.000 1.128 225 M CA -0.558 54.751 55.300 0.015 0.000 1.016 225 M CB 1.497 34.111 32.600 0.022 0.000 1.665 225 M HN 0.387 nan 8.290 nan 0.000 0.445 226 L N 1.764 122.990 121.223 0.006 0.000 2.463 226 L HA 0.126 4.465 4.340 -0.000 0.000 0.219 226 L C 0.650 177.530 176.870 0.016 0.000 1.088 226 L CA 0.845 55.692 54.840 0.011 0.000 0.849 226 L CB -0.970 41.094 42.059 0.007 0.000 1.012 226 L HN 0.857 nan 8.230 nan 0.000 0.468 227 D N 1.504 121.913 120.400 0.014 0.000 2.837 227 D HA -0.245 4.395 4.640 -0.000 0.000 0.230 227 D C 0.317 176.632 176.300 0.025 0.000 1.152 227 D CA 1.084 55.096 54.000 0.021 0.000 0.736 227 D CB -0.651 40.164 40.800 0.024 0.000 1.084 227 D HN 0.632 nan 8.370 nan 0.000 0.429 251 F N 1.198 121.224 119.950 0.126 0.000 2.654 251 F HA 0.576 5.102 4.527 -0.000 0.000 0.314 251 F C -2.495 173.321 175.800 0.026 0.000 1.116 251 F CA -1.127 56.900 58.000 0.044 0.000 1.017 251 F CB 0.872 39.877 39.000 0.009 0.000 1.285 251 F HN -0.158 nan 8.300 nan 0.000 0.448 252 L N 3.591 124.867 121.223 0.089 0.000 2.332 252 L HA 0.687 5.026 4.340 -0.000 0.000 0.269 252 L C -0.749 176.183 176.870 0.104 0.000 1.016 252 L CA -1.214 53.614 54.840 -0.020 0.000 0.809 252 L CB 1.925 43.973 42.059 -0.019 0.000 1.280 252 L HN 0.704 nan 8.230 nan 0.000 0.447 253 L N 1.329 122.570 121.223 0.029 0.000 2.341 253 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 253 L C -0.490 176.361 176.870 -0.032 0.000 1.005 253 L CA -0.309 54.561 54.840 0.050 0.000 0.818 253 L CB 2.010 44.100 42.059 0.052 0.000 1.259 253 L HN 0.613 nan 8.230 nan 0.000 0.418 254 E N 2.183 122.361 120.200 -0.037 0.000 2.256 254 E HA 0.365 4.714 4.350 -0.000 0.000 0.267 254 E C -1.806 174.717 176.600 -0.128 0.000 0.892 254 E CA -0.612 55.735 56.400 -0.088 0.000 0.775 254 E CB 2.685 32.384 29.700 -0.003 0.000 1.207 254 E HN 0.620 nan 8.360 nan 0.000 0.420 255 C N 3.130 122.286 119.300 -0.241 0.000 2.319 255 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 255 C C -0.308 174.661 174.990 -0.036 0.000 1.277 255 C CA -0.324 58.589 59.018 -0.176 0.000 1.517 255 C CB 0.293 27.830 27.740 -0.339 0.000 2.206 255 C HN 0.584 nan 8.230 nan 0.000 0.486 256 S N 3.698 119.404 115.700 0.010 0.000 2.420 256 S HA 0.693 5.163 4.470 -0.000 0.000 0.313 256 S C 0.683 175.308 174.600 0.043 0.000 1.079 256 S CA 0.555 58.775 58.200 0.034 0.000 1.104 256 S CB 0.436 63.649 63.200 0.022 0.000 0.969 256 S HN 1.335 nan 8.310 nan 0.000 0.471 257 G N 2.929 111.764 108.800 0.058 0.000 4.308 257 G HA2 0.421 4.380 3.960 -0.000 0.000 0.198 257 G HA3 0.421 4.380 3.960 -0.000 0.000 0.198 257 G C 0.818 175.742 174.900 0.041 0.000 0.980 257 G CA 0.561 45.687 45.100 0.043 0.000 0.961 257 G HN 1.717 nan 8.290 nan 0.000 0.318 258 G N 0.961 109.804 108.800 0.070 0.000 2.866 258 G HA2 0.157 4.116 3.960 -0.000 0.000 0.274 258 G HA3 0.157 4.116 3.960 -0.000 0.000 0.274 258 G C 0.442 175.342 174.900 -0.000 0.000 1.413 258 G CA 0.472 45.594 45.100 0.036 0.000 0.997 258 G HN 2.147 nan 8.290 nan 0.000 0.559 259 L N 0.184 121.398 121.223 -0.016 0.000 1.587 259 L HA -0.148 4.192 4.340 -0.000 0.000 0.352 259 L C 0.227 177.064 176.870 -0.054 0.000 1.064 259 L CA 2.466 57.289 54.840 -0.028 0.000 1.224 259 L CB -1.200 40.849 42.059 -0.017 0.000 0.539 259 L HN 1.764 nan 8.230 nan 0.000 0.241 260 N N -0.454 118.208 118.700 -0.062 0.000 2.902 260 N HA 0.787 5.527 4.740 -0.000 0.000 0.268 260 N C -0.151 175.304 175.510 -0.091 0.000 1.450 260 N CA -0.494 52.502 53.050 -0.091 0.000 0.819 260 N CB 1.573 40.011 38.487 -0.081 0.000 1.540 260 N HN 1.078 nan 8.380 nan 0.000 0.545 269 C N 2.220 121.361 119.300 -0.265 0.000 2.624 269 C HA 0.454 4.914 4.460 -0.000 0.000 0.397 269 C C 1.329 176.308 174.990 -0.018 0.000 1.331 269 C CA 0.221 59.035 59.018 -0.339 0.000 1.716 269 C CB -0.350 27.102 27.740 -0.481 0.000 2.452 269 C HN 0.558 nan 8.230 nan 0.000 0.586 270 D N 1.044 121.542 120.400 0.164 0.000 2.949 270 D HA 0.070 4.710 4.640 -0.000 0.000 0.247 270 D C 0.586 177.018 176.300 0.220 0.000 1.552 270 D CA 0.626 54.732 54.000 0.175 0.000 1.231 270 D CB 0.300 41.193 40.800 0.156 0.000 0.990 270 D HN 0.571 nan 8.370 nan 0.000 0.270 271 D N -0.236 120.304 120.400 0.234 0.000 2.848 271 D HA 0.124 4.764 4.640 -0.000 0.000 0.303 271 D C -0.464 175.935 176.300 0.164 0.000 1.665 271 D CA -0.307 53.812 54.000 0.199 0.000 0.807 271 D CB 0.227 41.089 40.800 0.104 0.000 1.288 271 D HN 0.051 nan 8.370 nan 0.000 0.441 272 I N 1.052 121.737 120.570 0.192 0.000 3.004 272 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 272 I C 1.486 177.657 176.117 0.091 0.000 1.144 272 I CA 0.339 61.642 61.300 0.005 0.000 1.353 272 I CB 0.595 38.379 38.000 -0.360 0.000 1.417 272 I HN 0.030 nan 8.210 nan 0.000 0.602 273 D N 2.885 123.285 120.400 0.000 0.000 2.240 273 D HA 0.179 4.819 4.640 -0.000 0.000 0.206 273 D C 0.343 176.689 176.300 0.076 0.000 0.963 273 D CA 1.195 55.207 54.000 0.020 0.000 0.863 273 D CB 0.883 41.662 40.800 -0.035 0.000 0.973 273 D HN 0.316 nan 8.370 nan 0.000 0.501 274 I N 0.215 120.785 120.570 -0.001 0.000 2.533 274 I HA 0.243 4.412 4.170 -0.000 0.000 0.290 274 I C -1.368 174.689 176.117 -0.099 0.000 1.056 274 I CA -0.829 60.496 61.300 0.042 0.000 1.057 274 I CB 2.124 40.136 38.000 0.021 0.000 1.240 274 I HN -0.235 nan 8.210 nan 0.000 0.423 275 Y N 3.547 123.925 120.300 0.130 0.000 2.326 275 Y HA 0.436 4.986 4.550 -0.001 0.000 0.331 275 Y C 0.117 176.064 175.900 0.079 0.000 0.962 275 Y CA -0.441 57.696 58.100 0.062 0.000 1.167 275 Y CB 2.164 40.605 38.460 -0.032 0.000 1.148 275 Y HN 0.437 nan 8.280 nan 0.000 0.463 276 S N 2.048 117.860 115.700 0.188 0.000 2.525 276 S HA 0.797 5.267 4.470 -0.000 0.000 0.290 276 S C -0.642 174.018 174.600 0.100 0.000 1.152 276 S CA -0.737 57.553 58.200 0.149 0.000 1.072 276 S CB 1.408 64.675 63.200 0.113 0.000 1.027 276 S HN 0.582 nan 8.310 nan 0.000 0.500 277 T N 0.385 114.988 114.554 0.081 0.000 3.105 277 T HA 0.221 4.571 4.350 -0.000 0.000 0.321 277 T C 0.763 175.454 174.700 -0.015 0.000 1.135 277 T CA -0.877 61.238 62.100 0.026 0.000 1.053 277 T CB 1.511 70.388 68.868 0.014 0.000 1.133 277 T HN 0.498 nan 8.240 nan 0.000 0.463 278 S N 0.698 116.325 115.700 -0.121 0.000 2.562 278 S HA -0.002 4.467 4.470 -0.000 0.000 0.221 278 S C 1.799 176.109 174.600 -0.483 0.000 0.975 278 S CA 0.255 58.201 58.200 -0.422 0.000 0.918 278 S CB -0.290 62.738 63.200 -0.287 0.000 0.772 278 S HN 0.507 nan 8.310 nan 0.000 0.531 279 S N 2.438 118.011 115.700 -0.212 0.000 2.419 279 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 279 S C 1.667 176.200 174.600 -0.110 0.000 1.016 279 S CA 1.343 59.458 58.200 -0.142 0.000 0.974 279 S CB -0.584 62.572 63.200 -0.073 0.000 0.786 279 S HN 0.853 nan 8.310 nan 0.000 0.492 280 I N 0.145 120.676 120.570 -0.066 0.000 3.291 280 I HA 0.011 4.181 4.170 -0.000 0.000 0.279 280 I C 1.501 177.662 176.117 0.073 0.000 1.294 280 I CA 1.219 62.536 61.300 0.028 0.000 1.428 280 I CB -0.621 37.436 38.000 0.094 0.000 1.070 280 I HN 0.447 nan 8.210 nan 0.000 0.478 281 H N -1.206 117.858 119.070 -0.010 0.000 3.678 281 H HA 0.277 4.832 4.556 -0.000 0.000 0.246 281 H C 0.314 175.626 175.328 -0.027 0.000 1.016 281 H CA -0.341 55.695 56.048 -0.020 0.000 1.104 281 H CB -0.052 29.694 29.762 -0.026 0.000 1.449 281 H HN 0.488 nan 8.280 nan 0.000 0.606 282 Q N 1.459 121.045 119.800 -0.357 0.000 2.245 282 Q HA 0.416 4.755 4.340 -0.000 0.000 0.256 282 Q C 0.417 176.348 176.000 -0.115 0.000 0.942 282 Q CA 0.085 55.785 55.803 -0.172 0.000 0.896 282 Q CB 1.282 29.884 28.738 -0.227 0.000 1.272 282 Q HN 0.579 nan 8.270 nan 0.000 0.442 283 G N 2.546 111.309 108.800 -0.061 0.000 2.225 283 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 283 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 283 G C 0.033 174.909 174.900 -0.040 0.000 1.024 283 G CA 0.669 45.741 45.100 -0.047 0.000 0.784 283 G HN 0.591 nan 8.290 nan 0.000 0.507 284 T N 1.154 115.688 114.554 -0.034 0.000 2.889 284 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 284 T C -1.480 173.214 174.700 -0.010 0.000 0.995 284 T CA -0.576 61.513 62.100 -0.019 0.000 1.092 284 T CB 1.136 70.000 68.868 -0.007 0.000 0.954 284 T HN 0.156 nan 8.240 nan 0.000 0.506 285 P HA 0.333 nan 4.420 nan 0.000 0.275 285 P C -0.789 176.515 177.300 0.005 0.000 1.228 285 P CA -0.494 62.605 63.100 -0.002 0.000 0.786 285 P CB 0.565 32.264 31.700 -0.001 0.000 0.927 286 V N 3.482 123.401 119.914 0.008 0.000 2.863 286 V HA 0.245 4.365 4.120 -0.000 0.000 0.307 286 V C 0.262 176.372 176.094 0.028 0.000 1.061 286 V CA -0.583 61.733 62.300 0.027 0.000 1.024 286 V CB 1.109 32.950 31.823 0.030 0.000 1.049 286 V HN 0.372 nan 8.190 nan 0.000 0.471 287 I N 2.776 123.386 120.570 0.067 0.000 2.312 287 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 287 I C -0.169 175.957 176.117 0.016 0.000 1.008 287 I CA -0.646 60.654 61.300 -0.001 0.000 1.226 287 I CB 1.146 39.146 38.000 0.001 0.000 1.371 287 I HN 0.552 nan 8.210 nan 0.000 0.468 288 D N 7.104 127.451 120.400 -0.089 0.000 2.417 288 D HA 0.268 4.908 4.640 -0.000 0.000 0.250 288 D C -0.376 175.820 176.300 -0.173 0.000 1.166 288 D CA 0.583 54.558 54.000 -0.042 0.000 0.881 288 D CB 0.661 41.434 40.800 -0.045 0.000 1.164 288 D HN 0.109 nan 8.370 nan 0.000 0.467 289 F N 0.296 120.277 119.950 0.051 0.000 2.598 289 F HA 0.471 4.999 4.527 0.000 0.000 0.327 289 F C 0.808 176.672 175.800 0.107 0.000 1.057 289 F CA -0.644 57.411 58.000 0.092 0.000 0.957 289 F CB 1.734 40.800 39.000 0.109 0.000 1.278 289 F HN 0.234 nan 8.300 nan 0.000 0.484 290 S N 0.987 116.905 115.700 0.363 0.000 2.671 290 S HA 0.854 5.324 4.470 -0.000 0.000 0.277 290 S C -1.828 172.954 174.600 0.303 0.000 1.165 290 S CA -0.832 57.533 58.200 0.276 0.000 0.822 290 S CB 2.039 65.366 63.200 0.211 0.000 1.150 290 S HN 0.860 nan 8.310 nan 0.000 0.479 291 L N 0.472 121.840 121.223 0.242 0.000 2.505 291 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 291 L C -1.920 175.056 176.870 0.177 0.000 0.954 291 L CA -0.411 54.544 54.840 0.191 0.000 0.852 291 L CB 1.722 43.866 42.059 0.141 0.000 1.282 291 L HN 0.765 nan 8.230 nan 0.000 0.403 292 K N 5.075 125.586 120.400 0.185 0.000 2.513 292 K HA 0.476 4.795 4.320 -0.000 0.000 0.251 292 K C -1.272 175.392 176.600 0.107 0.000 0.939 292 K CA -0.760 55.622 56.287 0.159 0.000 0.793 292 K CB 2.540 35.170 32.500 0.217 0.000 1.241 292 K HN 0.391 nan 8.250 nan 0.000 0.431 293 L N 1.806 123.073 121.223 0.074 0.000 2.417 293 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 293 L C 0.909 177.822 176.870 0.073 0.000 1.158 293 L CA 0.245 55.114 54.840 0.048 0.000 0.819 293 L CB 0.698 42.776 42.059 0.032 0.000 1.112 293 L HN 0.800 nan 8.230 nan 0.000 0.458 294 A N 1.346 124.206 122.820 0.067 0.000 2.274 294 A HA 0.750 5.070 4.320 -0.000 0.000 0.297 294 A C -0.350 177.336 177.584 0.171 0.000 1.191 294 A CA 0.135 52.229 52.037 0.095 0.000 0.889 294 A CB 0.328 19.372 19.000 0.073 0.000 1.294 294 A HN 0.853 nan 8.150 nan 0.000 0.506 295 H N 0.000 119.077 119.070 0.011 0.000 2.539 295 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 295 H CA 0.000 56.053 56.048 0.008 0.000 1.023 295 H CB 0.000 29.765 29.762 0.005 0.000 1.292 295 H HN 0.000 nan 8.280 nan 0.000 0.496