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 3bev_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELHTLRYIRT AMTDPGPGLP WFVDVGYVDG ELFMHYNSTA RRAVPRTEWI DATA SEQUENCE AANTDQQYWD RETQIVQGSE QINRENLDIL RRRYNQTGGS HTVQWMSGcD DATA SEQUENCE ILEDGTIRGY HQAAYDGRDF VAFDKGTMTL TAAVPEAVPT KRKWEEGGYA DATA SEQUENCE EGLKQYLEET cVEWLRRYVE YGKAELGRRE RPEVRVWGKE ADGILTLScR DATA SEQUENCE AHGFYPRPIV VSWLKDGAVR GQDAQSGGIV PNGDGTYHTW VTIDAQPGDG DATA SEQUENCE DKYQcRVEHA SLPQPGLYSW RSGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.471 176.600 -0.215 0.000 1.382 1 E CA 0.000 56.309 56.400 -0.151 0.000 0.976 1 E CB 0.000 29.575 29.700 -0.209 0.000 0.812 2 L N 2.255 123.267 121.223 -0.352 0.000 2.385 2 L HA 0.635 4.714 4.340 -0.435 0.000 0.273 2 L C -0.704 175.893 176.870 -0.454 0.000 0.990 2 L CA -0.855 53.832 54.840 -0.256 0.000 0.821 2 L CB 1.535 43.525 42.059 -0.115 0.000 1.279 2 L HN 0.479 nan 8.230 nan 0.000 0.412 3 H N 1.317 120.401 119.070 0.024 0.000 2.690 3 H HA 0.604 4.900 4.556 -0.434 0.000 0.368 3 H C -0.508 174.860 175.328 0.067 0.000 1.150 3 H CA -0.445 55.624 56.048 0.034 0.000 1.174 3 H CB 2.740 32.510 29.762 0.014 0.000 1.684 3 H HN 0.674 nan 8.280 nan 0.000 0.538 4 T N 0.211 114.889 114.554 0.206 0.000 2.876 4 T HA 0.488 4.578 4.350 -0.435 0.000 0.289 4 T C -0.727 174.093 174.700 0.200 0.000 1.014 4 T CA -0.930 61.283 62.100 0.189 0.000 0.986 4 T CB 1.787 70.748 68.868 0.154 0.000 1.021 4 T HN 0.219 nan 8.240 nan 0.000 0.458 5 L N 2.485 123.836 121.223 0.213 0.000 2.356 5 L HA 0.754 4.833 4.340 -0.435 0.000 0.277 5 L C -0.962 176.026 176.870 0.196 0.000 0.996 5 L CA -0.594 54.369 54.840 0.205 0.000 0.822 5 L CB 1.271 43.488 42.059 0.263 0.000 1.256 5 L HN 0.667 nan 8.230 nan 0.000 0.413 6 R N 4.817 125.388 120.500 0.118 0.000 2.532 6 R HA 0.423 4.502 4.340 -0.435 0.000 0.297 6 R C -1.803 174.496 176.300 -0.003 0.000 0.984 6 R CA -0.533 55.659 56.100 0.154 0.000 0.884 6 R CB 1.726 32.158 30.300 0.221 0.000 1.182 6 R HN 0.523 nan 8.270 nan 0.000 0.442 7 Y N 3.222 123.726 120.300 0.340 0.000 2.328 7 Y HA 0.489 4.779 4.550 -0.433 0.000 0.336 7 Y C 0.705 176.743 175.900 0.231 0.000 0.960 7 Y CA -0.970 57.280 58.100 0.251 0.000 1.134 7 Y CB 1.485 40.059 38.460 0.190 0.000 1.166 7 Y HN 0.473 nan 8.280 nan 0.000 0.464 8 I N 1.238 122.014 120.570 0.344 0.000 2.474 8 I HA 0.922 4.831 4.170 -0.435 0.000 0.294 8 I C -1.108 175.092 176.117 0.139 0.000 1.005 8 I CA -1.096 60.352 61.300 0.247 0.000 1.113 8 I CB 1.947 40.084 38.000 0.229 0.000 1.289 8 I HN 0.356 nan 8.210 nan 0.000 0.436 9 R N 3.163 123.725 120.500 0.103 0.000 2.673 9 R HA 0.745 4.824 4.340 -0.435 0.000 0.281 9 R C -1.298 174.969 176.300 -0.056 0.000 0.991 9 R CA -0.806 55.246 56.100 -0.081 0.000 0.896 9 R CB 2.163 32.460 30.300 -0.005 0.000 1.201 9 R HN 0.719 nan 8.270 nan 0.000 0.457 10 T N 0.563 114.963 114.554 -0.257 0.000 2.881 10 T HA 0.774 4.864 4.350 -0.435 0.000 0.290 10 T C -1.032 173.618 174.700 -0.083 0.000 1.000 10 T CA -0.810 61.233 62.100 -0.095 0.000 0.978 10 T CB 1.953 70.784 68.868 -0.060 0.000 0.997 10 T HN 0.628 nan 8.240 nan 0.000 0.443 11 A N 4.832 127.787 122.820 0.225 0.000 2.304 11 A HA 0.843 4.902 4.320 -0.435 0.000 0.314 11 A C -0.152 177.654 177.584 0.370 0.000 1.187 11 A CA -0.909 51.429 52.037 0.500 0.000 0.810 11 A CB 0.422 19.849 19.000 0.711 0.000 1.183 11 A HN 0.887 nan 8.150 nan 0.000 0.487 12 M N 1.777 121.625 119.600 0.413 0.000 2.464 12 M HA 0.448 4.667 4.480 -0.435 0.000 0.308 12 M C 0.544 177.007 176.300 0.271 0.000 1.127 12 M CA -0.367 55.091 55.300 0.262 0.000 0.913 12 M CB 1.613 34.307 32.600 0.157 0.000 1.689 12 M HN 0.562 nan 8.290 nan 0.000 0.445 13 T N -3.135 111.512 114.554 0.155 0.000 2.951 13 T HA -0.023 4.066 4.350 -0.435 0.000 0.268 13 T C 0.255 174.997 174.700 0.070 0.000 1.073 13 T CA 1.401 63.555 62.100 0.090 0.000 1.134 13 T CB -0.211 68.705 68.868 0.080 0.000 0.884 13 T HN 0.787 nan 8.240 nan 0.000 0.479 14 D N 1.669 122.110 120.400 0.069 0.000 2.468 14 D HA 0.327 4.706 4.640 -0.435 0.000 0.272 14 D C -1.626 174.707 176.300 0.055 0.000 1.221 14 D CA -1.967 52.060 54.000 0.046 0.000 0.860 14 D CB 1.325 42.127 40.800 0.002 0.000 1.190 14 D HN 0.033 nan 8.370 nan 0.000 0.509 15 P HA 0.096 nan 4.420 nan 0.000 0.217 15 P C 0.851 178.176 177.300 0.043 0.000 1.150 15 P CA 0.824 63.971 63.100 0.078 0.000 0.832 15 P CB 0.661 32.432 31.700 0.119 0.000 0.787 16 G N -0.078 108.743 108.800 0.034 0.000 2.667 16 G HA2 0.226 3.925 3.960 -0.435 0.000 0.209 16 G HA3 0.226 3.925 3.960 -0.435 0.000 0.209 16 G C -2.205 172.717 174.900 0.038 0.000 1.963 16 G CA -0.349 44.775 45.100 0.040 0.000 0.728 16 G HN 0.074 nan 8.290 nan 0.000 0.807 17 P HA 0.094 nan 4.420 nan 0.000 0.253 17 P C 0.808 178.119 177.300 0.018 0.000 1.159 17 P CA 1.664 64.775 63.100 0.018 0.000 0.779 17 P CB -0.010 31.695 31.700 0.008 0.000 0.745 18 G N 2.617 111.431 108.800 0.024 0.000 2.187 18 G HA2 -0.266 3.433 3.960 -0.435 0.000 0.261 18 G HA3 -0.266 3.433 3.960 -0.435 0.000 0.261 18 G C -0.109 174.805 174.900 0.023 0.000 1.000 18 G CA -0.044 45.069 45.100 0.021 0.000 0.718 18 G HN 0.492 nan 8.290 nan 0.000 0.519 19 L N 1.225 122.470 121.223 0.037 0.000 2.334 19 L HA 0.515 4.594 4.340 -0.435 0.000 0.276 19 L C -1.634 175.276 176.870 0.067 0.000 1.014 19 L CA -2.474 52.389 54.840 0.037 0.000 0.815 19 L CB 1.925 44.002 42.059 0.030 0.000 1.268 19 L HN -0.092 nan 8.230 nan 0.000 0.428 20 P HA -0.059 nan 4.420 nan 0.000 0.271 20 P C 0.259 177.595 177.300 0.060 0.000 1.216 20 P CA -0.277 62.839 63.100 0.025 0.000 0.771 20 P CB 0.506 32.166 31.700 -0.067 0.000 0.864 21 W N 3.394 124.751 121.300 0.095 0.000 2.519 21 W HA 0.090 4.489 4.660 -0.435 0.000 0.266 21 W C -0.758 175.880 176.519 0.200 0.000 1.253 21 W CA -0.046 57.371 57.345 0.119 0.000 1.274 21 W CB -0.640 28.886 29.460 0.111 0.000 1.114 21 W HN 0.142 nan 8.180 nan 0.000 0.596 22 F N 2.555 122.023 119.950 -0.803 0.000 2.518 22 F HA 0.492 4.760 4.527 -0.432 0.000 0.323 22 F C -0.848 174.738 175.800 -0.356 0.000 1.129 22 F CA -1.649 55.936 58.000 -0.692 0.000 0.920 22 F CB 1.369 39.593 39.000 -1.292 0.000 1.160 22 F HN -0.158 nan 8.300 nan 0.000 0.440 23 V N 3.027 122.473 119.914 -0.779 0.000 2.760 23 V HA 0.620 4.479 4.120 -0.435 0.000 0.309 23 V C -1.731 173.961 176.094 -0.669 0.000 1.077 23 V CA -0.562 61.422 62.300 -0.526 0.000 0.910 23 V CB 1.718 33.412 31.823 -0.215 0.000 1.008 23 V HN 0.800 nan 8.190 nan 0.000 0.424 24 D N 3.135 123.284 120.400 -0.419 0.000 2.787 24 D HA 0.687 5.067 4.640 -0.435 0.000 0.246 24 D C -1.107 175.109 176.300 -0.141 0.000 1.150 24 D CA -0.201 53.649 54.000 -0.251 0.000 0.864 24 D CB 2.462 43.153 40.800 -0.182 0.000 1.481 24 D HN 1.041 nan 8.370 nan 0.000 0.509 25 V N 0.353 120.241 119.914 -0.042 0.000 2.888 25 V HA 0.907 4.766 4.120 -0.435 0.000 0.309 25 V C 0.099 176.116 176.094 -0.128 0.000 1.114 25 V CA -0.867 61.372 62.300 -0.102 0.000 0.940 25 V CB 1.498 33.254 31.823 -0.113 0.000 1.021 25 V HN 0.575 nan 8.190 nan 0.000 0.426 26 G N 2.147 110.733 108.800 -0.356 0.000 2.388 26 G HA2 0.717 4.416 3.960 -0.435 0.000 0.330 26 G HA3 0.717 4.416 3.960 -0.435 0.000 0.330 26 G C -1.801 172.851 174.900 -0.414 0.000 1.142 26 G CA -0.699 44.150 45.100 -0.419 0.000 0.908 26 G HN 0.716 nan 8.290 nan 0.000 0.473 27 Y N 0.459 120.883 120.300 0.207 0.000 2.406 27 Y HA 0.476 4.767 4.550 -0.432 0.000 0.340 27 Y C -0.234 175.808 175.900 0.237 0.000 0.975 27 Y CA -0.895 57.390 58.100 0.308 0.000 1.056 27 Y CB 2.855 41.417 38.460 0.171 0.000 1.210 27 Y HN 0.344 nan 8.280 nan 0.000 0.448 28 V N 3.429 123.560 119.914 0.362 0.000 2.378 28 V HA 0.250 4.109 4.120 -0.435 0.000 0.288 28 V C -0.668 175.585 176.094 0.264 0.000 1.016 28 V CA -1.038 61.373 62.300 0.184 0.000 0.840 28 V CB 1.249 33.072 31.823 -0.001 0.000 0.994 28 V HN 0.925 nan 8.190 nan 0.000 0.431 29 D N 4.207 124.744 120.400 0.228 0.000 2.811 29 D HA -0.197 4.183 4.640 -0.435 0.000 0.231 29 D C 1.326 177.755 176.300 0.214 0.000 1.157 29 D CA 1.847 55.970 54.000 0.205 0.000 0.716 29 D CB -1.270 39.658 40.800 0.214 0.000 1.077 29 D HN 1.408 nan 8.370 nan 0.000 0.428 30 G N -1.338 107.604 108.800 0.237 0.000 2.176 30 G HA2 -0.315 3.385 3.960 -0.435 0.000 0.253 30 G HA3 -0.315 3.385 3.960 -0.435 0.000 0.253 30 G C -0.088 175.058 174.900 0.410 0.000 0.979 30 G CA 0.285 45.517 45.100 0.219 0.000 0.641 30 G HN 0.371 nan 8.290 nan 0.000 0.530 31 E N 0.138 120.635 120.200 0.496 0.000 2.156 31 E HA 0.465 4.554 4.350 -0.435 0.000 0.279 31 E C 0.238 177.166 176.600 0.547 0.000 0.965 31 E CA -0.990 55.727 56.400 0.528 0.000 0.789 31 E CB 1.823 31.817 29.700 0.491 0.000 1.098 31 E HN 0.316 nan 8.360 nan 0.000 0.397 32 L N 4.730 126.201 121.223 0.414 0.000 2.513 32 L HA -0.019 4.061 4.340 -0.435 0.000 0.272 32 L C 0.209 177.140 176.870 0.102 0.000 1.187 32 L CA 0.741 55.599 54.840 0.030 0.000 0.895 32 L CB -0.270 41.769 42.059 -0.034 0.000 1.147 32 L HN 0.569 nan 8.230 nan 0.000 0.483 33 F N 3.688 123.520 119.950 -0.196 0.000 2.856 33 F HA 0.482 4.747 4.527 -0.436 0.000 0.338 33 F C -0.393 175.319 175.800 -0.147 0.000 1.005 33 F CA -0.559 57.282 58.000 -0.265 0.000 1.155 33 F CB -0.238 38.527 39.000 -0.391 0.000 1.010 33 F HN 0.396 nan 8.300 nan 0.000 0.587 34 M N 0.753 119.898 119.600 -0.759 0.000 2.531 34 M HA 0.555 4.774 4.480 -0.435 0.000 0.286 34 M C -1.672 174.501 176.300 -0.211 0.000 1.232 34 M CA -0.765 54.279 55.300 -0.426 0.000 0.877 34 M CB 1.807 34.157 32.600 -0.417 0.000 1.726 34 M HN 0.190 nan 8.290 nan 0.000 0.463 35 H N 0.706 119.671 119.070 -0.174 0.000 2.996 35 H HA 0.583 4.878 4.556 -0.435 0.000 0.368 35 H C -2.515 172.813 175.328 -0.001 0.000 1.185 35 H CA -0.472 55.507 56.048 -0.115 0.000 1.160 35 H CB 1.976 31.645 29.762 -0.155 0.000 1.820 35 H HN 0.943 nan 8.280 nan 0.000 0.547 36 Y N 4.457 124.271 120.300 -0.810 0.000 2.470 36 Y HA 0.277 4.566 4.550 -0.436 0.000 0.341 36 Y C -1.643 173.800 175.900 -0.760 0.000 1.021 36 Y CA -0.676 57.079 58.100 -0.576 0.000 1.025 36 Y CB 1.363 39.679 38.460 -0.239 0.000 1.266 36 Y HN 0.868 nan 8.280 nan 0.000 0.448 37 N N 0.524 118.719 118.700 -0.841 0.000 2.321 37 N HA 0.261 4.740 4.740 -0.435 0.000 0.290 37 N C -0.277 174.860 175.510 -0.622 0.000 1.212 37 N CA -0.297 52.459 53.050 -0.490 0.000 0.767 37 N CB 1.620 39.980 38.487 -0.213 0.000 1.494 37 N HN 0.437 nan 8.380 nan 0.000 0.479 38 S N -1.017 114.497 115.700 -0.311 0.000 2.507 38 S HA -0.097 4.113 4.470 -0.435 0.000 0.235 38 S C 0.888 175.400 174.600 -0.146 0.000 0.988 38 S CA 1.136 59.181 58.200 -0.258 0.000 0.944 38 S CB -0.789 62.059 63.200 -0.588 0.000 0.762 38 S HN 0.658 nan 8.310 nan 0.000 0.526 39 T N 2.220 116.683 114.554 -0.151 0.000 2.866 39 T HA 0.317 4.406 4.350 -0.435 0.000 0.250 39 T C 2.287 176.921 174.700 -0.111 0.000 1.033 39 T CA 0.883 62.940 62.100 -0.072 0.000 1.145 39 T CB -0.683 68.162 68.868 -0.039 0.000 0.866 39 T HN 0.551 nan 8.240 nan 0.000 0.434 40 A N 1.259 123.972 122.820 -0.180 0.000 1.898 40 A HA 0.006 4.065 4.320 -0.435 0.000 0.216 40 A C 1.223 178.673 177.584 -0.224 0.000 1.181 40 A CA 1.128 53.056 52.037 -0.183 0.000 0.620 40 A CB -0.378 18.510 19.000 -0.188 0.000 0.819 40 A HN 0.548 nan 8.150 nan 0.000 0.442 41 R N -1.820 118.429 120.500 -0.418 0.000 3.651 41 R HA -0.130 3.949 4.340 -0.435 0.000 0.292 41 R C -0.976 175.201 176.300 -0.204 0.000 1.161 41 R CA 0.874 56.735 56.100 -0.399 0.000 0.787 41 R CB -1.524 28.735 30.300 -0.068 0.000 1.249 41 R HN 0.455 nan 8.270 nan 0.000 0.476 42 R N -0.151 120.154 120.500 -0.324 0.000 2.621 42 R HA 0.561 4.640 4.340 -0.435 0.000 0.284 42 R C -0.335 175.991 176.300 0.043 0.000 0.998 42 R CA -0.470 55.612 56.100 -0.030 0.000 0.895 42 R CB 1.744 32.016 30.300 -0.046 0.000 1.195 42 R HN 0.193 nan 8.270 nan 0.000 0.450 43 A N 2.223 125.193 122.820 0.250 0.000 2.409 43 A HA 0.515 4.574 4.320 -0.435 0.000 0.262 43 A C -0.211 177.441 177.584 0.114 0.000 1.113 43 A CA -0.260 51.945 52.037 0.281 0.000 0.790 43 A CB 0.568 19.775 19.000 0.345 0.000 1.046 43 A HN 0.366 nan 8.150 nan 0.000 0.496 44 V N 5.107 124.961 119.914 -0.101 0.000 2.789 44 V HA 0.498 4.357 4.120 -0.435 0.000 0.311 44 V C -2.329 173.305 176.094 -0.767 0.000 1.073 44 V CA -1.613 60.387 62.300 -0.500 0.000 0.921 44 V CB 2.554 34.234 31.823 -0.239 0.000 1.009 44 V HN 0.864 nan 8.190 nan 0.000 0.426 45 P HA 0.353 nan 4.420 nan 0.000 0.275 45 P C -0.421 176.659 177.300 -0.367 0.000 1.227 45 P CA -0.321 62.368 63.100 -0.683 0.000 0.781 45 P CB 1.029 32.360 31.700 -0.615 0.000 0.906 46 R N 0.367 120.708 120.500 -0.266 0.000 2.446 46 R HA 0.185 4.264 4.340 -0.435 0.000 0.254 46 R C 0.643 176.818 176.300 -0.209 0.000 0.918 46 R CA 0.478 56.447 56.100 -0.219 0.000 1.069 46 R CB 0.067 30.254 30.300 -0.188 0.000 1.194 46 R HN 0.606 nan 8.270 nan 0.000 0.534 47 T N -2.571 111.806 114.554 -0.296 0.000 2.916 47 T HA 0.370 4.459 4.350 -0.435 0.000 0.292 47 T C 0.847 175.348 174.700 -0.331 0.000 1.055 47 T CA -0.795 61.087 62.100 -0.363 0.000 1.009 47 T CB 2.569 70.998 68.868 -0.731 0.000 1.118 47 T HN -0.217 nan 8.240 nan 0.000 0.497 48 E N 0.921 121.014 120.200 -0.179 0.000 2.072 48 E HA -0.085 4.005 4.350 -0.435 0.000 0.191 48 E C 1.967 178.565 176.600 -0.003 0.000 0.985 48 E CA 1.414 57.776 56.400 -0.063 0.000 0.801 48 E CB -0.155 29.557 29.700 0.020 0.000 0.750 48 E HN 0.929 nan 8.360 nan 0.000 0.452 49 W N 0.705 122.040 121.300 0.057 0.000 2.402 49 W HA -0.070 4.328 4.660 -0.437 0.000 0.286 49 W C 1.773 178.346 176.519 0.090 0.000 1.221 49 W CA 0.178 57.570 57.345 0.078 0.000 1.257 49 W CB -0.776 28.746 29.460 0.104 0.000 1.120 49 W HN -0.024 nan 8.180 nan 0.000 0.551 50 I N 2.102 122.516 120.570 -0.259 0.000 2.333 50 I HA 0.187 4.096 4.170 -0.435 0.000 0.246 50 I C 1.669 177.809 176.117 0.039 0.000 1.106 50 I CA 0.785 62.024 61.300 -0.102 0.000 1.411 50 I CB -0.898 36.969 38.000 -0.221 0.000 1.082 50 I HN -0.089 nan 8.210 nan 0.000 0.420 51 A N 0.094 122.920 122.820 0.009 0.000 2.386 51 A HA 0.504 4.563 4.320 -0.435 0.000 0.248 51 A C 1.423 179.011 177.584 0.008 0.000 1.082 51 A CA 0.247 52.306 52.037 0.036 0.000 0.789 51 A CB -0.285 18.674 19.000 -0.068 0.000 1.025 51 A HN 1.335 nan 8.150 nan 0.000 0.490 52 A N 1.198 124.027 122.820 0.014 0.000 3.132 52 A HA -0.181 3.878 4.320 -0.435 0.000 0.266 52 A C 0.947 178.494 177.584 -0.061 0.000 1.216 52 A CA 1.621 53.653 52.037 -0.007 0.000 0.985 52 A CB -2.073 16.929 19.000 0.002 0.000 1.102 52 A HN 0.873 nan 8.150 nan 0.000 0.833 53 N N -0.895 117.713 118.700 -0.154 0.000 2.159 53 N HA 0.129 4.608 4.740 -0.435 0.000 0.217 53 N C 0.102 175.337 175.510 -0.459 0.000 1.223 53 N CA 1.201 53.986 53.050 -0.443 0.000 0.896 53 N CB 1.034 39.020 38.487 -0.836 0.000 1.064 53 N HN 0.984 nan 8.380 nan 0.000 0.518 54 T N -0.833 113.605 114.554 -0.194 0.000 2.912 54 T HA 0.470 4.559 4.350 -0.435 0.000 0.299 54 T C -0.719 174.039 174.700 0.096 0.000 1.052 54 T CA -0.910 61.113 62.100 -0.128 0.000 0.996 54 T CB 2.524 71.149 68.868 -0.405 0.000 1.070 54 T HN -0.067 nan 8.240 nan 0.000 0.465 55 D N 1.299 121.779 120.400 0.133 0.000 2.466 55 D HA 0.252 4.631 4.640 -0.435 0.000 0.262 55 D C 1.266 177.743 176.300 0.294 0.000 1.177 55 D CA -0.798 53.311 54.000 0.182 0.000 1.035 55 D CB 0.516 41.395 40.800 0.131 0.000 1.105 55 D HN 0.321 nan 8.370 nan 0.000 0.551 56 Q N -0.693 119.250 119.800 0.238 0.000 2.135 56 Q HA -0.209 3.871 4.340 -0.435 0.000 0.204 56 Q C 1.992 178.130 176.000 0.230 0.000 0.981 56 Q CA 1.786 57.739 55.803 0.249 0.000 0.856 56 Q CB -0.239 28.590 28.738 0.153 0.000 0.902 56 Q HN 0.811 nan 8.270 nan 0.000 0.425 57 Q N -1.272 118.634 119.800 0.177 0.000 2.224 57 Q HA -0.188 3.891 4.340 -0.435 0.000 0.203 57 Q C 1.844 177.916 176.000 0.121 0.000 0.970 57 Q CA 1.251 57.133 55.803 0.133 0.000 0.865 57 Q CB -0.638 28.167 28.738 0.111 0.000 0.922 57 Q HN 0.390 nan 8.270 nan 0.000 0.445 58 Y N 0.410 120.713 120.300 0.005 0.000 2.114 58 Y HA -0.202 4.087 4.550 -0.435 0.000 0.284 58 Y C 1.389 177.123 175.900 -0.277 0.000 1.143 58 Y CA 1.822 59.824 58.100 -0.163 0.000 1.135 58 Y CB -0.400 37.885 38.460 -0.293 0.000 0.980 58 Y HN 0.143 nan 8.280 nan 0.000 0.499 59 W N 0.901 122.290 121.300 0.148 0.000 2.402 59 W HA -0.127 4.271 4.660 -0.436 0.000 0.286 59 W C 2.089 178.584 176.519 -0.040 0.000 1.221 59 W CA 0.912 58.274 57.345 0.029 0.000 1.257 59 W CB -0.227 29.295 29.460 0.104 0.000 1.120 59 W HN 0.093 nan 8.180 nan 0.000 0.551 60 D N -0.220 120.273 120.400 0.155 0.000 2.117 60 D HA -0.142 4.237 4.640 -0.435 0.000 0.198 60 D C 2.075 178.371 176.300 -0.007 0.000 0.982 60 D CA 1.127 55.174 54.000 0.078 0.000 0.828 60 D CB -0.437 40.408 40.800 0.076 0.000 0.967 60 D HN 0.158 nan 8.370 nan 0.000 0.464 61 R N 0.727 121.184 120.500 -0.072 0.000 2.075 61 R HA -0.099 3.980 4.340 -0.435 0.000 0.232 61 R C 1.872 178.045 176.300 -0.212 0.000 1.126 61 R CA 0.926 56.950 56.100 -0.127 0.000 0.963 61 R CB 0.199 30.425 30.300 -0.124 0.000 0.858 61 R HN 0.046 nan 8.270 nan 0.000 0.435 62 E N -0.236 119.771 120.200 -0.322 0.000 2.072 62 E HA -0.122 3.967 4.350 -0.435 0.000 0.191 62 E C 1.921 178.413 176.600 -0.180 0.000 0.985 62 E CA 1.579 57.767 56.400 -0.353 0.000 0.801 62 E CB -0.266 29.131 29.700 -0.505 0.000 0.750 62 E HN 0.342 nan 8.360 nan 0.000 0.452 63 T N 1.825 116.356 114.554 -0.039 0.000 2.652 63 T HA -0.185 3.904 4.350 -0.435 0.000 0.267 63 T C 1.978 176.655 174.700 -0.039 0.000 1.039 63 T CA 1.403 63.535 62.100 0.053 0.000 1.153 63 T CB -0.200 68.741 68.868 0.121 0.000 0.863 63 T HN 0.226 nan 8.240 nan 0.000 0.428 64 Q N 0.104 119.866 119.800 -0.063 0.000 2.061 64 Q HA -0.063 4.016 4.340 -0.435 0.000 0.204 64 Q C 2.434 178.344 176.000 -0.150 0.000 0.984 64 Q CA 1.358 57.111 55.803 -0.083 0.000 0.846 64 Q CB -0.408 28.291 28.738 -0.065 0.000 0.902 64 Q HN 0.535 nan 8.270 nan 0.000 0.421 65 I N -0.017 120.436 120.570 -0.195 0.000 2.179 65 I HA -0.259 3.650 4.170 -0.435 0.000 0.242 65 I C 2.200 178.128 176.117 -0.314 0.000 1.088 65 I CA 0.970 62.122 61.300 -0.246 0.000 1.357 65 I CB -0.271 37.563 38.000 -0.277 0.000 1.051 65 I HN 0.031 nan 8.210 nan 0.000 0.409 66 V N 0.095 119.766 119.914 -0.405 0.000 2.548 66 V HA -0.237 3.622 4.120 -0.435 0.000 0.249 66 V C 2.331 177.991 176.094 -0.723 0.000 1.055 66 V CA 1.483 63.411 62.300 -0.621 0.000 1.065 66 V CB -0.779 30.532 31.823 -0.853 0.000 0.681 66 V HN 0.455 nan 8.190 nan 0.000 0.462 67 Q N 0.382 119.896 119.800 -0.477 0.000 2.124 67 Q HA -0.129 3.950 4.340 -0.435 0.000 0.202 67 Q C 2.410 178.269 176.000 -0.235 0.000 0.977 67 Q CA 1.682 57.344 55.803 -0.235 0.000 0.850 67 Q CB -0.475 28.235 28.738 -0.046 0.000 0.901 67 Q HN 0.727 nan 8.270 nan 0.000 0.429 68 G N 0.077 108.739 108.800 -0.231 0.000 2.404 68 G HA2 -0.290 3.410 3.960 -0.435 0.000 0.215 68 G HA3 -0.290 3.410 3.960 -0.435 0.000 0.215 68 G C 1.435 176.189 174.900 -0.243 0.000 1.174 68 G CA 0.919 45.901 45.100 -0.197 0.000 0.780 68 G HN 0.356 nan 8.290 nan 0.000 0.537 69 S N 0.163 115.680 115.700 -0.305 0.000 2.359 69 S HA -0.184 4.025 4.470 -0.435 0.000 0.224 69 S C 2.214 176.530 174.600 -0.475 0.000 1.035 69 S CA 2.009 60.031 58.200 -0.296 0.000 1.018 69 S CB -0.420 62.658 63.200 -0.204 0.000 0.876 69 S HN 0.584 nan 8.310 nan 0.000 0.448 70 E N -0.209 119.469 120.200 -0.870 0.000 2.049 70 E HA -0.226 3.863 4.350 -0.435 0.000 0.198 70 E C 2.200 178.524 176.600 -0.461 0.000 1.007 70 E CA 1.475 57.045 56.400 -1.382 0.000 0.809 70 E CB -0.215 28.898 29.700 -0.978 0.000 0.749 70 E HN 0.492 nan 8.360 nan 0.000 0.450 71 Q N 0.027 119.692 119.800 -0.226 0.000 2.119 71 Q HA -0.119 3.960 4.340 -0.435 0.000 0.201 71 Q C 2.303 178.287 176.000 -0.027 0.000 0.972 71 Q CA 0.723 56.496 55.803 -0.051 0.000 0.847 71 Q CB -0.134 28.576 28.738 -0.046 0.000 0.903 71 Q HN 0.432 nan 8.270 nan 0.000 0.433 72 I N 1.498 122.029 120.570 -0.065 0.000 2.179 72 I HA -0.231 3.678 4.170 -0.435 0.000 0.242 72 I C 1.724 177.885 176.117 0.073 0.000 1.088 72 I CA 1.105 62.399 61.300 -0.010 0.000 1.357 72 I CB -1.218 36.751 38.000 -0.052 0.000 1.051 72 I HN 0.231 nan 8.210 nan 0.000 0.409 73 N N 0.614 119.373 118.700 0.099 0.000 2.331 73 N HA -0.147 4.332 4.740 -0.435 0.000 0.180 73 N C 1.951 177.628 175.510 0.278 0.000 1.019 73 N CA 0.571 53.777 53.050 0.259 0.000 0.881 73 N CB -0.163 38.574 38.487 0.417 0.000 0.972 73 N HN 0.395 nan 8.380 nan 0.000 0.435 74 R N 1.283 121.929 120.500 0.244 0.000 2.070 74 R HA -0.147 3.932 4.340 -0.435 0.000 0.233 74 R C 1.921 178.241 176.300 0.033 0.000 1.137 74 R CA 1.454 57.622 56.100 0.113 0.000 0.945 74 R CB -0.031 30.289 30.300 0.032 0.000 0.845 74 R HN 0.023 nan 8.270 nan 0.000 0.430 75 E N 0.675 120.900 120.200 0.042 0.000 2.077 75 E HA -0.176 3.913 4.350 -0.435 0.000 0.193 75 E C 1.588 178.213 176.600 0.041 0.000 0.989 75 E CA 1.652 58.069 56.400 0.027 0.000 0.800 75 E CB -0.196 29.522 29.700 0.029 0.000 0.746 75 E HN 0.303 nan 8.360 nan 0.000 0.452 76 N N 0.172 118.920 118.700 0.081 0.000 2.094 76 N HA -0.170 4.309 4.740 -0.435 0.000 0.191 76 N C 1.881 177.396 175.510 0.009 0.000 1.023 76 N CA 1.204 54.296 53.050 0.069 0.000 0.857 76 N CB -0.366 38.212 38.487 0.151 0.000 1.013 76 N HN 0.247 nan 8.380 nan 0.000 0.426 77 L N 0.914 122.176 121.223 0.065 0.000 2.012 77 L HA -0.193 3.886 4.340 -0.435 0.000 0.210 77 L C 1.780 178.650 176.870 0.000 0.000 1.073 77 L CA 1.211 56.094 54.840 0.071 0.000 0.748 77 L CB -0.360 41.764 42.059 0.108 0.000 0.891 77 L HN 0.076 nan 8.230 nan 0.000 0.431 78 D N 0.085 120.477 120.400 -0.012 0.000 2.097 78 D HA -0.144 4.235 4.640 -0.435 0.000 0.197 78 D C 2.303 178.583 176.300 -0.034 0.000 0.984 78 D CA 1.273 55.258 54.000 -0.025 0.000 0.826 78 D CB -0.113 40.674 40.800 -0.023 0.000 0.973 78 D HN 0.297 nan 8.370 nan 0.000 0.460 79 I N 0.742 121.293 120.570 -0.031 0.000 2.163 79 I HA -0.257 3.653 4.170 -0.435 0.000 0.243 79 I C 2.429 178.503 176.117 -0.071 0.000 1.085 79 I CA 0.921 62.204 61.300 -0.028 0.000 1.347 79 I CB -0.177 37.825 38.000 0.003 0.000 1.044 79 I HN -0.022 nan 8.210 nan 0.000 0.408 80 L N -0.160 120.950 121.223 -0.187 0.000 2.156 80 L HA -0.130 3.949 4.340 -0.435 0.000 0.208 80 L C 2.746 179.484 176.870 -0.220 0.000 1.095 80 L CA 0.797 55.421 54.840 -0.360 0.000 0.770 80 L CB -0.613 40.796 42.059 -1.082 0.000 0.914 80 L HN 0.236 nan 8.230 nan 0.000 0.439 81 R N 0.815 121.215 120.500 -0.167 0.000 2.080 81 R HA -0.173 3.906 4.340 -0.435 0.000 0.236 81 R C 2.456 178.749 176.300 -0.011 0.000 1.137 81 R CA 1.610 57.643 56.100 -0.110 0.000 0.943 81 R CB -0.099 30.139 30.300 -0.103 0.000 0.846 81 R HN 0.301 nan 8.270 nan 0.000 0.431 82 R N -0.253 120.241 120.500 -0.010 0.000 2.081 82 R HA -0.125 3.954 4.340 -0.435 0.000 0.235 82 R C 2.551 178.867 176.300 0.027 0.000 1.131 82 R CA 1.537 57.643 56.100 0.011 0.000 0.960 82 R CB -0.366 29.935 30.300 0.002 0.000 0.856 82 R HN 0.236 nan 8.270 nan 0.000 0.436 83 R N -0.169 120.349 120.500 0.029 0.000 2.092 83 R HA -0.134 3.945 4.340 -0.435 0.000 0.231 83 R C 1.323 177.618 176.300 -0.009 0.000 1.119 83 R CA 1.419 57.525 56.100 0.011 0.000 0.970 83 R CB -0.032 30.273 30.300 0.008 0.000 0.864 83 R HN 0.276 nan 8.270 nan 0.000 0.440 84 Y N 0.844 121.122 120.300 -0.038 0.000 2.529 84 Y HA 0.069 4.358 4.550 -0.434 0.000 0.290 84 Y C 0.263 176.175 175.900 0.020 0.000 1.177 84 Y CA 0.061 58.168 58.100 0.012 0.000 1.305 84 Y CB 0.342 38.831 38.460 0.048 0.000 1.047 84 Y HN 0.158 nan 8.280 nan 0.000 0.522 85 N N 0.763 119.535 118.700 0.120 0.000 2.725 85 N HA -0.233 4.247 4.740 -0.435 0.000 0.249 85 N C -0.746 174.817 175.510 0.090 0.000 1.103 85 N CA 0.777 53.874 53.050 0.078 0.000 0.707 85 N CB -1.595 36.925 38.487 0.055 0.000 1.043 85 N HN 0.510 nan 8.380 nan 0.000 0.553 86 Q N -0.119 119.738 119.800 0.096 0.000 2.293 86 Q HA 0.411 4.490 4.340 -0.435 0.000 0.251 86 Q C -0.008 176.035 176.000 0.072 0.000 0.930 86 Q CA 0.196 56.054 55.803 0.091 0.000 0.893 86 Q CB 0.929 29.693 28.738 0.043 0.000 1.215 86 Q HN 0.073 nan 8.270 nan 0.000 0.425 87 T N 2.098 116.707 114.554 0.091 0.000 2.842 87 T HA 0.510 4.599 4.350 -0.435 0.000 0.308 87 T C 0.346 175.105 174.700 0.098 0.000 1.041 87 T CA 0.018 62.162 62.100 0.073 0.000 0.964 87 T CB 0.971 69.871 68.868 0.054 0.000 0.972 87 T HN 0.927 nan 8.240 nan 0.000 0.460 88 G N 3.071 111.932 108.800 0.101 0.000 2.574 88 G HA2 0.214 3.913 3.960 -0.435 0.000 0.282 88 G HA3 0.214 3.913 3.960 -0.435 0.000 0.282 88 G C 0.461 175.474 174.900 0.187 0.000 1.257 88 G CA 0.010 45.178 45.100 0.113 0.000 0.956 88 G HN 1.986 nan 8.290 nan 0.000 0.560 89 G N -2.312 106.523 108.800 0.059 0.000 2.796 89 G HA2 0.300 3.999 3.960 -0.435 0.000 0.571 89 G HA3 0.300 3.999 3.960 -0.435 0.000 0.571 89 G C 0.232 174.985 174.900 -0.245 0.000 1.370 89 G CA 0.926 45.970 45.100 -0.094 0.000 0.856 89 G HN 2.341 nan 8.290 nan 0.000 0.538 90 S N 0.696 116.139 115.700 -0.427 0.000 2.465 90 S HA 0.657 4.867 4.470 -0.435 0.000 0.279 90 S C -0.045 174.119 174.600 -0.728 0.000 1.201 90 S CA -0.377 57.596 58.200 -0.379 0.000 1.053 90 S CB 0.101 63.162 63.200 -0.232 0.000 0.953 90 S HN 0.748 nan 8.310 nan 0.000 0.488 91 H N 2.083 121.098 119.070 -0.093 0.000 2.895 91 H HA 0.552 4.847 4.556 -0.434 0.000 0.373 91 H C -0.433 174.822 175.328 -0.122 0.000 1.174 91 H CA -0.616 55.321 56.048 -0.184 0.000 1.144 91 H CB 1.877 31.559 29.762 -0.133 0.000 1.793 91 H HN 0.721 nan 8.280 nan 0.000 0.551 92 T N -1.191 113.301 114.554 -0.102 0.000 2.933 92 T HA 0.549 4.639 4.350 -0.435 0.000 0.305 92 T C -0.823 173.864 174.700 -0.021 0.000 1.092 92 T CA -0.786 61.294 62.100 -0.033 0.000 1.008 92 T CB 1.453 70.281 68.868 -0.066 0.000 1.102 92 T HN 0.223 nan 8.240 nan 0.000 0.469 93 V N 2.613 122.582 119.914 0.092 0.000 2.444 93 V HA 0.525 4.385 4.120 -0.435 0.000 0.294 93 V C -0.458 175.657 176.094 0.035 0.000 1.022 93 V CA -0.655 61.688 62.300 0.071 0.000 0.850 93 V CB 1.547 33.465 31.823 0.159 0.000 0.992 93 V HN 0.964 nan 8.190 nan 0.000 0.426 94 Q N 3.060 122.795 119.800 -0.109 0.000 2.365 94 Q HA 0.571 4.650 4.340 -0.435 0.000 0.269 94 Q C -1.704 174.148 176.000 -0.247 0.000 1.061 94 Q CA -0.449 55.305 55.803 -0.080 0.000 0.816 94 Q CB 2.954 31.654 28.738 -0.064 0.000 1.325 94 Q HN 0.714 nan 8.270 nan 0.000 0.446 95 W N 2.735 124.057 121.300 0.037 0.000 2.819 95 W HA 0.609 5.008 4.660 -0.435 0.000 0.337 95 W C -0.557 175.989 176.519 0.045 0.000 1.077 95 W CA -0.628 56.730 57.345 0.021 0.000 1.226 95 W CB 1.926 31.399 29.460 0.021 0.000 1.419 95 W HN 0.277 nan 8.180 nan 0.000 0.502 96 M N 3.962 123.761 119.600 0.331 0.000 2.271 96 M HA 0.543 4.763 4.480 -0.435 0.000 0.285 96 M C -1.208 175.297 176.300 0.342 0.000 1.059 96 M CA -0.208 55.256 55.300 0.273 0.000 0.940 96 M CB 1.683 34.371 32.600 0.147 0.000 1.636 96 M HN 0.513 nan 8.290 nan 0.000 0.460 97 S N 3.109 119.053 115.700 0.406 0.000 2.579 97 S HA 1.057 5.266 4.470 -0.435 0.000 0.272 97 S C -0.445 174.483 174.600 0.547 0.000 1.141 97 S CA 0.078 58.591 58.200 0.521 0.000 0.843 97 S CB 2.218 65.779 63.200 0.602 0.000 1.122 97 S HN 1.481 nan 8.310 nan 0.000 0.468 98 G N -0.461 108.692 108.800 0.588 0.000 2.350 98 G HA2 0.445 4.145 3.960 -0.435 0.000 0.276 98 G HA3 0.445 4.145 3.960 -0.435 0.000 0.276 98 G C -0.819 174.338 174.900 0.429 0.000 1.313 98 G CA -0.074 45.331 45.100 0.507 0.000 0.903 98 G HN 2.191 nan 8.290 nan 0.000 0.490 99 c N -1.205 117.590 118.600 0.326 0.000 3.090 99 c HA 0.895 5.204 4.570 -0.435 0.000 0.305 99 c C -1.525 172.703 174.090 0.229 0.000 1.292 99 c CA -1.180 55.274 56.329 0.209 0.000 1.482 99 c CB 1.670 44.230 42.510 0.084 0.000 1.897 99 c HN 0.770 nan 8.230 nan 0.000 0.469 100 D N 1.428 121.929 120.400 0.168 0.000 2.375 100 D HA 0.554 4.934 4.640 -0.435 0.000 0.247 100 D C -0.257 176.095 176.300 0.087 0.000 1.061 100 D CA -0.153 53.942 54.000 0.158 0.000 0.834 100 D CB 1.714 42.628 40.800 0.191 0.000 1.247 100 D HN 0.828 nan 8.370 nan 0.000 0.489 101 I N -0.223 120.401 120.570 0.090 0.000 2.377 101 I HA 0.349 4.258 4.170 -0.435 0.000 0.282 101 I C -0.513 175.629 176.117 0.042 0.000 1.091 101 I CA -0.705 60.634 61.300 0.065 0.000 1.207 101 I CB 0.095 38.146 38.000 0.084 0.000 1.429 101 I HN 0.023 nan 8.210 nan 0.000 0.491 102 L N 5.266 126.506 121.223 0.028 0.000 2.461 102 L HA 0.143 4.222 4.340 -0.435 0.000 0.272 102 L C 1.879 178.749 176.870 -0.000 0.000 1.197 102 L CA -0.117 54.730 54.840 0.013 0.000 0.836 102 L CB 0.622 42.690 42.059 0.015 0.000 1.105 102 L HN 0.686 nan 8.230 nan 0.000 0.477 103 E N 0.314 120.506 120.200 -0.013 0.000 2.171 103 E HA -0.321 3.769 4.350 -0.435 0.000 0.197 103 E C 0.970 177.564 176.600 -0.010 0.000 0.997 103 E CA 1.772 58.160 56.400 -0.019 0.000 0.810 103 E CB -0.212 29.472 29.700 -0.027 0.000 0.738 103 E HN 0.797 nan 8.360 nan 0.000 0.467 104 D N 0.255 120.651 120.400 -0.007 0.000 2.218 104 D HA -0.094 4.285 4.640 -0.435 0.000 0.204 104 D C 1.489 177.787 176.300 -0.003 0.000 0.976 104 D CA 2.321 56.319 54.000 -0.005 0.000 0.853 104 D CB -0.009 40.789 40.800 -0.003 0.000 0.939 104 D HN 0.430 nan 8.370 nan 0.000 0.481 105 G N -1.626 107.173 108.800 -0.001 0.000 2.278 105 G HA2 -0.221 3.478 3.960 -0.435 0.000 0.210 105 G HA3 -0.221 3.478 3.960 -0.435 0.000 0.210 105 G C 0.606 175.506 174.900 0.000 0.000 1.000 105 G CA 0.231 45.331 45.100 0.000 0.000 0.635 105 G HN 0.393 nan 8.290 nan 0.000 0.495 106 T N 2.816 117.369 114.554 -0.001 0.000 2.906 106 T HA 0.459 4.548 4.350 -0.435 0.000 0.320 106 T C 0.381 175.079 174.700 -0.003 0.000 1.088 106 T CA 0.482 62.580 62.100 -0.004 0.000 1.120 106 T CB 1.125 69.990 68.868 -0.005 0.000 1.000 106 T HN 0.254 nan 8.240 nan 0.000 0.550 107 I N 2.362 122.925 120.570 -0.011 0.000 2.433 107 I HA 0.419 4.328 4.170 -0.435 0.000 0.292 107 I C 0.457 176.544 176.117 -0.050 0.000 1.001 107 I CA -0.548 60.741 61.300 -0.019 0.000 1.119 107 I CB 1.694 39.684 38.000 -0.017 0.000 1.289 107 I HN 0.519 nan 8.210 nan 0.000 0.438 108 R N 2.978 123.430 120.500 -0.080 0.000 2.514 108 R HA 0.741 4.820 4.340 -0.435 0.000 0.301 108 R C -0.089 176.004 176.300 -0.346 0.000 0.962 108 R CA -0.649 55.316 56.100 -0.225 0.000 0.882 108 R CB 2.417 32.590 30.300 -0.212 0.000 1.143 108 R HN 0.865 nan 8.270 nan 0.000 0.452 109 G N 2.004 110.526 108.800 -0.464 0.000 2.591 109 G HA2 0.596 4.296 3.960 -0.435 0.000 0.306 109 G HA3 0.596 4.296 3.960 -0.435 0.000 0.306 109 G C -1.624 173.038 174.900 -0.398 0.000 1.334 109 G CA -0.364 44.565 45.100 -0.285 0.000 0.981 109 G HN 0.434 nan 8.290 nan 0.000 0.491 110 Y N -0.189 120.283 120.300 0.287 0.000 2.492 110 Y HA 0.629 4.920 4.550 -0.432 0.000 0.346 110 Y C -0.405 175.765 175.900 0.449 0.000 0.997 110 Y CA -1.046 57.243 58.100 0.315 0.000 1.025 110 Y CB 2.923 41.525 38.460 0.236 0.000 1.263 110 Y HN 0.764 nan 8.280 nan 0.000 0.454 111 H N 2.382 121.760 119.070 0.513 0.000 3.287 111 H HA 0.398 4.693 4.556 -0.434 0.000 0.329 111 H C -1.612 174.008 175.328 0.486 0.000 1.130 111 H CA -0.519 55.824 56.048 0.491 0.000 1.593 111 H CB 0.917 30.927 29.762 0.413 0.000 1.916 111 H HN 0.723 nan 8.280 nan 0.000 0.503 112 Q N 3.426 123.378 119.800 0.254 0.000 2.391 112 Q HA 0.821 4.900 4.340 -0.435 0.000 0.279 112 Q C -1.766 174.152 176.000 -0.136 0.000 1.028 112 Q CA -1.426 54.446 55.803 0.115 0.000 0.836 112 Q CB 2.658 31.470 28.738 0.122 0.000 1.414 112 Q HN 0.497 nan 8.270 nan 0.000 0.397 113 A N 0.888 123.436 122.820 -0.454 0.000 2.380 113 A HA 0.978 5.037 4.320 -0.435 0.000 0.315 113 A C -1.262 176.147 177.584 -0.291 0.000 1.101 113 A CA -0.249 51.309 52.037 -0.797 0.000 0.771 113 A CB 1.897 19.991 19.000 -1.510 0.000 1.287 113 A HN 0.952 nan 8.150 nan 0.000 0.436 114 A N 0.219 122.877 122.820 -0.271 0.000 2.386 114 A HA 0.679 4.738 4.320 -0.435 0.000 0.311 114 A C -1.629 175.903 177.584 -0.087 0.000 1.068 114 A CA -0.385 51.605 52.037 -0.079 0.000 0.743 114 A CB 1.002 19.961 19.000 -0.068 0.000 1.258 114 A HN 1.348 nan 8.150 nan 0.000 0.429 115 Y N 1.471 121.673 120.300 -0.164 0.000 2.328 115 Y HA 0.433 4.723 4.550 -0.434 0.000 0.336 115 Y C -0.292 175.514 175.900 -0.157 0.000 0.960 115 Y CA -0.728 57.209 58.100 -0.272 0.000 1.134 115 Y CB 1.084 39.229 38.460 -0.525 0.000 1.166 115 Y HN 0.890 nan 8.280 nan 0.000 0.464 116 D N 4.411 124.424 120.400 -0.645 0.000 2.708 116 D HA -0.184 4.195 4.640 -0.435 0.000 0.236 116 D C 1.171 177.341 176.300 -0.217 0.000 1.146 116 D CA 1.887 55.605 54.000 -0.469 0.000 0.662 116 D CB -1.212 39.245 40.800 -0.572 0.000 1.059 116 D HN 1.223 nan 8.370 nan 0.000 0.428 117 G N -0.521 108.189 108.800 -0.149 0.000 2.155 117 G HA2 -0.389 3.310 3.960 -0.435 0.000 0.257 117 G HA3 -0.389 3.310 3.960 -0.435 0.000 0.257 117 G C 0.261 175.137 174.900 -0.040 0.000 0.983 117 G CA 0.646 45.697 45.100 -0.081 0.000 0.676 117 G HN 0.583 nan 8.290 nan 0.000 0.528 118 R N 0.406 120.897 120.500 -0.016 0.000 2.562 118 R HA 0.403 4.482 4.340 -0.435 0.000 0.298 118 R C -0.722 175.626 176.300 0.081 0.000 0.961 118 R CA -1.098 55.025 56.100 0.037 0.000 0.881 118 R CB 1.255 31.596 30.300 0.069 0.000 1.159 118 R HN 0.111 nan 8.270 nan 0.000 0.450 119 D N 2.169 122.608 120.400 0.065 0.000 2.658 119 D HA -0.142 4.238 4.640 -0.435 0.000 0.230 119 D C -0.076 176.313 176.300 0.148 0.000 1.118 119 D CA 1.022 55.064 54.000 0.070 0.000 0.848 119 D CB 0.485 41.306 40.800 0.034 0.000 1.160 119 D HN 0.409 nan 8.370 nan 0.000 0.497 120 F N 2.746 122.671 119.950 -0.042 0.000 2.539 120 F HA 0.079 4.345 4.527 -0.435 0.000 0.277 120 F C 0.239 176.009 175.800 -0.049 0.000 0.925 120 F CA 0.278 58.266 58.000 -0.021 0.000 1.193 120 F CB 0.353 39.333 39.000 -0.033 0.000 1.128 120 F HN 0.234 nan 8.300 nan 0.000 0.740 121 V N -0.840 119.042 119.914 -0.053 0.000 3.078 121 V HA 0.948 4.808 4.120 -0.435 0.000 0.311 121 V C -1.177 174.890 176.094 -0.044 0.000 1.138 121 V CA -0.695 61.531 62.300 -0.125 0.000 1.007 121 V CB 0.887 32.638 31.823 -0.121 0.000 1.045 121 V HN 0.523 nan 8.190 nan 0.000 0.432 122 A N 2.360 125.172 122.820 -0.013 0.000 2.488 122 A HA 0.782 4.841 4.320 -0.435 0.000 0.295 122 A C -1.386 176.269 177.584 0.119 0.000 1.045 122 A CA -0.414 51.674 52.037 0.085 0.000 0.703 122 A CB 1.527 20.573 19.000 0.077 0.000 1.271 122 A HN 1.463 nan 8.150 nan 0.000 0.400 123 F N 2.248 122.235 119.950 0.061 0.000 2.427 123 F HA 0.487 4.752 4.527 -0.435 0.000 0.352 123 F C -0.016 175.833 175.800 0.081 0.000 1.100 123 F CA -0.307 57.721 58.000 0.046 0.000 1.191 123 F CB 0.965 40.072 39.000 0.178 0.000 1.128 123 F HN 0.536 nan 8.300 nan 0.000 0.533 124 D N 5.746 125.845 120.400 -0.501 0.000 2.485 124 D HA 0.124 4.503 4.640 -0.435 0.000 0.229 124 D C 0.775 176.558 176.300 -0.862 0.000 1.101 124 D CA -0.398 53.325 54.000 -0.462 0.000 0.906 124 D CB 0.692 41.362 40.800 -0.217 0.000 1.019 124 D HN 0.706 nan 8.370 nan 0.000 0.516 125 K N 1.661 121.523 120.400 -0.897 0.000 2.362 125 K HA -0.023 4.037 4.320 -0.435 0.000 0.200 125 K C 1.575 178.021 176.600 -0.258 0.000 1.046 125 K CA 0.885 56.773 56.287 -0.665 0.000 0.952 125 K CB 0.059 32.458 32.500 -0.168 0.000 0.753 125 K HN 0.277 nan 8.250 nan 0.000 0.466 126 G N 0.827 109.501 108.800 -0.210 0.000 2.414 126 G HA2 -0.234 3.465 3.960 -0.435 0.000 0.215 126 G HA3 -0.234 3.465 3.960 -0.435 0.000 0.215 126 G C 1.487 176.338 174.900 -0.081 0.000 1.188 126 G CA 1.260 46.296 45.100 -0.107 0.000 0.783 126 G HN 0.419 nan 8.290 nan 0.000 0.537 127 T N 0.002 114.494 114.554 -0.103 0.000 3.086 127 T HA 0.225 4.315 4.350 -0.435 0.000 0.250 127 T C 1.238 175.933 174.700 -0.009 0.000 1.074 127 T CA 0.268 62.340 62.100 -0.046 0.000 0.988 127 T CB -0.246 68.600 68.868 -0.036 0.000 0.988 127 T HN 0.145 nan 8.240 nan 0.000 0.530 128 M N 2.516 122.091 119.600 -0.041 0.000 2.732 128 M HA -0.121 4.098 4.480 -0.435 0.000 0.207 128 M C 0.178 176.653 176.300 0.293 0.000 0.513 128 M CA 0.938 56.320 55.300 0.137 0.000 0.652 128 M CB -3.187 29.525 32.600 0.186 0.000 2.410 128 M HN 0.578 nan 8.290 nan 0.000 0.660 129 T N -2.262 112.390 114.554 0.163 0.000 2.916 129 T HA 0.805 4.894 4.350 -0.435 0.000 0.292 129 T C -0.462 174.348 174.700 0.182 0.000 1.064 129 T CA -1.106 61.132 62.100 0.229 0.000 1.011 129 T CB 2.904 71.839 68.868 0.112 0.000 1.152 129 T HN 0.219 nan 8.240 nan 0.000 0.510 130 L N 2.002 123.297 121.223 0.119 0.000 2.265 130 L HA 0.528 4.607 4.340 -0.435 0.000 0.289 130 L C 0.028 176.865 176.870 -0.055 0.000 1.033 130 L CA 0.025 54.813 54.840 -0.087 0.000 0.814 130 L CB 1.178 42.968 42.059 -0.449 0.000 1.203 130 L HN 0.921 nan 8.230 nan 0.000 0.423 131 T N 4.684 119.203 114.554 -0.058 0.000 2.794 131 T HA 0.535 4.625 4.350 -0.435 0.000 0.296 131 T C 0.165 174.803 174.700 -0.103 0.000 0.949 131 T CA -0.190 61.874 62.100 -0.060 0.000 1.101 131 T CB 0.930 69.772 68.868 -0.043 0.000 0.905 131 T HN 0.761 nan 8.240 nan 0.000 0.516 132 A N 2.470 125.221 122.820 -0.116 0.000 2.279 132 A HA 0.629 4.689 4.320 -0.435 0.000 0.306 132 A C 1.391 178.884 177.584 -0.153 0.000 1.300 132 A CA -0.578 51.345 52.037 -0.189 0.000 0.925 132 A CB 0.038 18.932 19.000 -0.176 0.000 1.152 132 A HN 0.997 nan 8.150 nan 0.000 0.544 133 A N 2.724 125.441 122.820 -0.173 0.000 2.067 133 A HA 0.373 4.432 4.320 -0.435 0.000 0.217 133 A C 0.952 178.493 177.584 -0.072 0.000 1.156 133 A CA 1.502 53.483 52.037 -0.093 0.000 0.683 133 A CB -0.475 18.493 19.000 -0.054 0.000 0.808 133 A HN 1.762 nan 8.150 nan 0.000 0.455 134 V N -6.269 113.571 119.914 -0.124 0.000 3.078 134 V HA 0.498 4.357 4.120 -0.435 0.000 0.311 134 V C -2.609 173.415 176.094 -0.117 0.000 1.138 134 V CA -1.875 60.384 62.300 -0.068 0.000 1.007 134 V CB 1.345 33.197 31.823 0.048 0.000 1.045 134 V HN 0.006 nan 8.190 nan 0.000 0.432 135 P HA -0.065 nan 4.420 nan 0.000 0.218 135 P C 1.055 178.279 177.300 -0.128 0.000 1.148 135 P CA 1.364 64.408 63.100 -0.093 0.000 0.822 135 P CB 0.233 31.891 31.700 -0.070 0.000 0.784 136 E N -0.584 119.522 120.200 -0.158 0.000 2.409 136 E HA -0.016 4.073 4.350 -0.435 0.000 0.198 136 E C 1.837 178.386 176.600 -0.086 0.000 1.024 136 E CA 0.919 57.213 56.400 -0.176 0.000 0.861 136 E CB -0.773 28.647 29.700 -0.467 0.000 0.788 136 E HN 0.211 nan 8.360 nan 0.000 0.521 137 A N 0.134 122.747 122.820 -0.344 0.000 2.251 137 A HA 0.067 4.126 4.320 -0.435 0.000 0.209 137 A C 2.023 179.446 177.584 -0.269 0.000 1.187 137 A CA 0.088 51.729 52.037 -0.659 0.000 0.823 137 A CB 0.010 18.299 19.000 -1.186 0.000 0.846 137 A HN 0.131 nan 8.150 nan 0.000 0.486 138 V N 0.823 120.648 119.914 -0.147 0.000 2.307 138 V HA -0.124 3.736 4.120 -0.435 0.000 0.245 138 V C -0.255 175.836 176.094 -0.005 0.000 1.045 138 V CA 2.336 64.597 62.300 -0.065 0.000 1.024 138 V CB -1.318 30.474 31.823 -0.052 0.000 0.651 138 V HN 0.372 nan 8.190 nan 0.000 0.449 139 P HA -0.094 nan 4.420 nan 0.000 0.218 139 P C 1.760 179.127 177.300 0.113 0.000 1.149 139 P CA 1.426 64.562 63.100 0.060 0.000 0.817 139 P CB -0.163 31.571 31.700 0.057 0.000 0.785 140 T N -0.239 114.394 114.554 0.131 0.000 2.674 140 T HA -0.181 3.908 4.350 -0.435 0.000 0.265 140 T C 1.762 176.596 174.700 0.223 0.000 1.039 140 T CA 1.347 63.576 62.100 0.214 0.000 1.150 140 T CB -0.549 68.475 68.868 0.260 0.000 0.864 140 T HN 0.187 nan 8.240 nan 0.000 0.427 141 K N 0.861 121.331 120.400 0.117 0.000 2.034 141 K HA -0.198 3.861 4.320 -0.435 0.000 0.214 141 K C 2.498 179.229 176.600 0.218 0.000 1.051 141 K CA 1.577 57.943 56.287 0.131 0.000 0.931 141 K CB -0.132 32.393 32.500 0.041 0.000 0.715 141 K HN 0.214 nan 8.250 nan 0.000 0.446 142 R N 0.389 120.984 120.500 0.157 0.000 2.081 142 R HA -0.132 3.948 4.340 -0.435 0.000 0.235 142 R C 2.529 178.932 176.300 0.172 0.000 1.131 142 R CA 1.709 57.894 56.100 0.143 0.000 0.960 142 R CB -0.169 30.186 30.300 0.092 0.000 0.856 142 R HN 0.222 nan 8.270 nan 0.000 0.436 143 K N -0.230 120.292 120.400 0.204 0.000 2.031 143 K HA -0.188 3.871 4.320 -0.435 0.000 0.205 143 K C 1.866 178.639 176.600 0.289 0.000 1.049 143 K CA 1.308 57.721 56.287 0.210 0.000 0.939 143 K CB -0.160 32.466 32.500 0.211 0.000 0.717 143 K HN 0.191 nan 8.250 nan 0.000 0.438 144 W N 2.134 123.556 121.300 0.203 0.000 2.355 144 W HA -0.146 4.254 4.660 -0.434 0.000 0.309 144 W C 1.684 178.346 176.519 0.240 0.000 1.206 144 W CA 1.709 59.239 57.345 0.308 0.000 1.284 144 W CB 0.147 29.781 29.460 0.290 0.000 1.145 144 W HN 0.172 nan 8.180 nan 0.000 0.502 145 E N -0.303 120.216 120.200 0.531 0.000 2.072 145 E HA -0.276 3.813 4.350 -0.435 0.000 0.191 145 E C 1.946 178.602 176.600 0.095 0.000 0.985 145 E CA 1.457 58.061 56.400 0.340 0.000 0.801 145 E CB -0.374 29.515 29.700 0.315 0.000 0.750 145 E HN 0.411 nan 8.360 nan 0.000 0.452 146 E N 0.090 120.332 120.200 0.070 0.000 2.204 146 E HA -0.109 3.980 4.350 -0.435 0.000 0.194 146 E C 1.969 178.489 176.600 -0.133 0.000 0.989 146 E CA 0.794 57.187 56.400 -0.012 0.000 0.824 146 E CB -0.050 29.661 29.700 0.019 0.000 0.756 146 E HN 0.259 nan 8.360 nan 0.000 0.477 147 G N -0.108 108.556 108.800 -0.227 0.000 2.679 147 G HA2 -0.070 3.630 3.960 -0.435 0.000 0.212 147 G HA3 -0.070 3.630 3.960 -0.435 0.000 0.212 147 G C 1.082 175.418 174.900 -0.940 0.000 1.137 147 G CA 0.355 45.096 45.100 -0.598 0.000 0.787 147 G HN 0.449 nan 8.290 nan 0.000 0.534 148 G N -0.596 107.848 108.800 -0.594 0.000 2.283 148 G HA2 -0.356 3.343 3.960 -0.435 0.000 0.280 148 G HA3 -0.356 3.343 3.960 -0.435 0.000 0.280 148 G C 0.738 175.305 174.900 -0.555 0.000 1.029 148 G CA 0.713 45.539 45.100 -0.457 0.000 0.840 148 G HN 0.568 nan 8.290 nan 0.000 0.505 149 Y N -0.505 119.422 120.300 -0.621 0.000 2.439 149 Y HA 0.158 4.447 4.550 -0.434 0.000 0.292 149 Y C 3.007 178.561 175.900 -0.577 0.000 1.130 149 Y CA 1.080 58.711 58.100 -0.782 0.000 1.254 149 Y CB -0.260 37.355 38.460 -1.407 0.000 1.000 149 Y HN 0.420 nan 8.280 nan 0.000 0.554 150 A N 0.696 123.377 122.820 -0.231 0.000 1.884 150 A HA -0.342 3.717 4.320 -0.435 0.000 0.219 150 A C 2.131 179.803 177.584 0.146 0.000 1.197 150 A CA 2.250 54.386 52.037 0.166 0.000 0.637 150 A CB -0.858 18.428 19.000 0.476 0.000 0.827 150 A HN 0.549 nan 8.150 nan 0.000 0.450 151 E N -0.886 119.358 120.200 0.073 0.000 2.033 151 E HA -0.173 3.916 4.350 -0.435 0.000 0.199 151 E C 2.125 178.758 176.600 0.054 0.000 1.011 151 E CA 1.336 57.777 56.400 0.068 0.000 0.815 151 E CB -0.507 29.204 29.700 0.019 0.000 0.755 151 E HN 0.519 nan 8.360 nan 0.000 0.451 152 G N 0.962 109.762 108.800 0.000 0.000 2.432 152 G HA2 -0.235 3.465 3.960 -0.435 0.000 0.219 152 G HA3 -0.235 3.465 3.960 -0.435 0.000 0.219 152 G C 1.477 176.397 174.900 0.034 0.000 1.135 152 G CA 0.738 45.842 45.100 0.007 0.000 0.767 152 G HN 0.279 nan 8.290 nan 0.000 0.550 153 L N 0.767 121.970 121.223 -0.033 0.000 2.072 153 L HA 0.174 4.253 4.340 -0.435 0.000 0.205 153 L C 2.638 179.605 176.870 0.163 0.000 1.079 153 L CA 2.171 56.977 54.840 -0.056 0.000 0.752 153 L CB -0.607 41.188 42.059 -0.440 0.000 0.906 153 L HN 0.244 nan 8.230 nan 0.000 0.436 154 K N -0.798 119.756 120.400 0.257 0.000 2.044 154 K HA -0.312 3.747 4.320 -0.435 0.000 0.210 154 K C 2.209 178.931 176.600 0.203 0.000 1.049 154 K CA 2.073 58.563 56.287 0.339 0.000 0.927 154 K CB -0.198 32.493 32.500 0.318 0.000 0.713 154 K HN 0.394 nan 8.250 nan 0.000 0.443 155 Q N -0.109 119.785 119.800 0.157 0.000 2.061 155 Q HA -0.248 3.832 4.340 -0.435 0.000 0.204 155 Q C 1.997 178.082 176.000 0.140 0.000 0.984 155 Q CA 2.146 58.020 55.803 0.118 0.000 0.846 155 Q CB -0.608 28.187 28.738 0.095 0.000 0.902 155 Q HN 0.527 nan 8.270 nan 0.000 0.421 156 Y N 0.021 120.364 120.300 0.070 0.000 2.145 156 Y HA -0.182 4.107 4.550 -0.435 0.000 0.286 156 Y C 1.640 177.621 175.900 0.136 0.000 1.145 156 Y CA 1.896 60.054 58.100 0.096 0.000 1.148 156 Y CB -0.214 38.289 38.460 0.072 0.000 0.981 156 Y HN 0.173 nan 8.280 nan 0.000 0.507 157 L N -0.141 121.110 121.223 0.046 0.000 2.027 157 L HA -0.161 3.919 4.340 -0.435 0.000 0.206 157 L C 2.381 179.228 176.870 -0.037 0.000 1.074 157 L CA 1.770 56.604 54.840 -0.011 0.000 0.745 157 L CB -0.567 41.612 42.059 0.199 0.000 0.898 157 L HN 0.206 nan 8.230 nan 0.000 0.433 158 E N -0.436 119.776 120.200 0.021 0.000 2.208 158 E HA -0.141 3.948 4.350 -0.435 0.000 0.193 158 E C 1.584 178.172 176.600 -0.021 0.000 0.988 158 E CA 0.951 57.355 56.400 0.006 0.000 0.828 158 E CB 0.256 29.975 29.700 0.032 0.000 0.763 158 E HN 0.595 nan 8.360 nan 0.000 0.478 159 E N -0.700 119.481 120.200 -0.032 0.000 2.629 159 E HA 0.058 4.147 4.350 -0.435 0.000 0.197 159 E C 1.980 178.535 176.600 -0.075 0.000 0.955 159 E CA 0.336 56.710 56.400 -0.044 0.000 1.191 159 E CB 0.121 29.809 29.700 -0.020 0.000 1.175 159 E HN -0.039 nan 8.360 nan 0.000 0.501 160 T N 1.553 116.071 114.554 -0.061 0.000 2.746 160 T HA -0.190 3.899 4.350 -0.435 0.000 0.267 160 T C 2.065 176.756 174.700 -0.015 0.000 1.039 160 T CA 1.207 63.288 62.100 -0.033 0.000 1.142 160 T CB -0.482 68.502 68.868 0.193 0.000 0.866 160 T HN 0.235 nan 8.240 nan 0.000 0.444 161 c N 1.362 119.811 118.600 -0.253 0.000 2.436 161 c HA -0.066 4.243 4.570 -0.435 0.000 0.277 161 c C 2.759 176.864 174.090 0.025 0.000 1.241 161 c CA 0.633 56.857 56.329 -0.175 0.000 1.721 161 c CB -1.273 40.937 42.510 -0.501 0.000 2.043 161 c HN 0.384 nan 8.230 nan 0.000 0.472 162 V N 1.039 120.927 119.914 -0.043 0.000 2.255 162 V HA -0.253 3.606 4.120 -0.435 0.000 0.247 162 V C 2.464 178.527 176.094 -0.052 0.000 1.051 162 V CA 2.591 64.876 62.300 -0.025 0.000 1.018 162 V CB -0.972 30.829 31.823 -0.037 0.000 0.641 162 V HN 0.606 nan 8.190 nan 0.000 0.445 163 E N -1.217 118.921 120.200 -0.102 0.000 2.085 163 E HA -0.273 3.817 4.350 -0.435 0.000 0.194 163 E C 2.060 178.526 176.600 -0.225 0.000 0.994 163 E CA 1.888 58.175 56.400 -0.187 0.000 0.801 163 E CB -0.253 29.288 29.700 -0.264 0.000 0.743 163 E HN 0.728 nan 8.360 nan 0.000 0.453 164 W N 0.608 121.789 121.300 -0.197 0.000 2.358 164 W HA -0.161 4.238 4.660 -0.434 0.000 0.303 164 W C 2.266 178.412 176.519 -0.622 0.000 1.208 164 W CA -0.046 57.063 57.345 -0.394 0.000 1.274 164 W CB -0.263 29.108 29.460 -0.149 0.000 1.138 164 W HN 0.139 nan 8.180 nan 0.000 0.515 165 L N 1.078 122.297 121.223 -0.007 0.000 2.046 165 L HA -0.179 3.900 4.340 -0.435 0.000 0.208 165 L C 2.376 179.170 176.870 -0.126 0.000 1.077 165 L CA 1.862 56.713 54.840 0.019 0.000 0.747 165 L CB -0.845 41.271 42.059 0.095 0.000 0.896 165 L HN -0.134 nan 8.230 nan 0.000 0.432 166 R N -0.240 120.161 120.500 -0.166 0.000 2.091 166 R HA -0.092 3.987 4.340 -0.435 0.000 0.238 166 R C 2.282 178.393 176.300 -0.315 0.000 1.136 166 R CA 1.096 57.066 56.100 -0.216 0.000 0.959 166 R CB -0.865 29.331 30.300 -0.174 0.000 0.856 166 R HN 0.422 nan 8.270 nan 0.000 0.437 167 R N 0.144 120.409 120.500 -0.391 0.000 2.080 167 R HA -0.137 3.943 4.340 -0.435 0.000 0.236 167 R C 2.326 178.145 176.300 -0.801 0.000 1.137 167 R CA 1.491 57.220 56.100 -0.618 0.000 0.943 167 R CB -0.719 29.291 30.300 -0.484 0.000 0.846 167 R HN 0.296 nan 8.270 nan 0.000 0.431 168 Y N 0.526 120.646 120.300 -0.300 0.000 2.181 168 Y HA -0.126 4.163 4.550 -0.434 0.000 0.288 168 Y C 2.604 178.274 175.900 -0.383 0.000 1.146 168 Y CA 0.168 58.203 58.100 -0.108 0.000 1.164 168 Y CB -1.177 37.283 38.460 0.001 0.000 0.982 168 Y HN -0.219 nan 8.280 nan 0.000 0.515 169 V N 0.264 120.015 119.914 -0.272 0.000 2.332 169 V HA -0.280 3.579 4.120 -0.435 0.000 0.248 169 V C 2.460 178.325 176.094 -0.381 0.000 1.055 169 V CA 2.247 64.285 62.300 -0.436 0.000 1.038 169 V CB -0.541 30.908 31.823 -0.623 0.000 0.651 169 V HN 0.296 nan 8.190 nan 0.000 0.450 170 E N -0.029 119.968 120.200 -0.339 0.000 2.051 170 E HA -0.223 3.866 4.350 -0.435 0.000 0.192 170 E C 1.997 178.531 176.600 -0.108 0.000 0.991 170 E CA 1.886 58.140 56.400 -0.243 0.000 0.799 170 E CB -0.575 28.959 29.700 -0.276 0.000 0.748 170 E HN 0.737 nan 8.360 nan 0.000 0.449 171 Y N -1.242 119.039 120.300 -0.032 0.000 2.293 171 Y HA 0.024 4.313 4.550 -0.435 0.000 0.291 171 Y C 2.038 177.910 175.900 -0.047 0.000 1.137 171 Y CA 0.412 58.561 58.100 0.081 0.000 1.202 171 Y CB 0.080 38.745 38.460 0.341 0.000 0.990 171 Y HN 0.211 nan 8.280 nan 0.000 0.537 172 G N 0.159 108.722 108.800 -0.394 0.000 3.575 172 G HA2 0.024 3.723 3.960 -0.435 0.000 0.273 172 G HA3 0.024 3.723 3.960 -0.435 0.000 0.273 172 G C 1.198 175.759 174.900 -0.564 0.000 1.053 172 G CA -0.282 44.237 45.100 -0.968 0.000 0.803 172 G HN 0.353 nan 8.290 nan 0.000 0.528 173 K N 0.266 120.487 120.400 -0.299 0.000 2.113 173 K HA -0.005 4.054 4.320 -0.435 0.000 0.208 173 K C 2.346 178.899 176.600 -0.079 0.000 1.047 173 K CA 1.464 57.654 56.287 -0.161 0.000 0.928 173 K CB -0.292 32.145 32.500 -0.105 0.000 0.716 173 K HN 0.104 nan 8.250 nan 0.000 0.446 174 A N 1.776 124.559 122.820 -0.062 0.000 1.873 174 A HA -0.126 3.933 4.320 -0.435 0.000 0.215 174 A C 2.050 179.637 177.584 0.006 0.000 1.186 174 A CA 1.301 53.335 52.037 -0.006 0.000 0.616 174 A CB -0.218 18.793 19.000 0.018 0.000 0.823 174 A HN 0.316 nan 8.150 nan 0.000 0.442 175 E N 0.019 120.197 120.200 -0.036 0.000 2.076 175 E HA -0.040 4.049 4.350 -0.435 0.000 0.190 175 E C 2.091 178.704 176.600 0.020 0.000 0.979 175 E CA 0.754 57.145 56.400 -0.014 0.000 0.807 175 E CB -0.390 29.346 29.700 0.059 0.000 0.761 175 E HN 0.639 nan 8.360 nan 0.000 0.454 176 L N 0.111 121.334 121.223 0.001 0.000 2.141 176 L HA -0.063 4.016 4.340 -0.435 0.000 0.209 176 L C 2.246 179.283 176.870 0.277 0.000 1.094 176 L CA 1.290 56.236 54.840 0.177 0.000 0.763 176 L CB -0.351 41.715 42.059 0.013 0.000 0.908 176 L HN 0.142 nan 8.230 nan 0.000 0.437 177 G N -0.127 108.766 108.800 0.155 0.000 3.042 177 G HA2 -0.003 3.696 3.960 -0.435 0.000 0.212 177 G HA3 -0.003 3.696 3.960 -0.435 0.000 0.212 177 G C 0.791 175.792 174.900 0.167 0.000 1.166 177 G CA -0.464 44.718 45.100 0.138 0.000 0.767 177 G HN 0.313 nan 8.290 nan 0.000 0.546 178 R N -0.120 120.514 120.500 0.223 0.000 2.774 178 R HA 0.484 4.563 4.340 -0.435 0.000 0.269 178 R C -0.766 175.723 176.300 0.315 0.000 1.068 178 R CA -0.240 55.986 56.100 0.210 0.000 1.180 178 R CB 0.579 30.958 30.300 0.132 0.000 1.077 178 R HN -0.014 nan 8.270 nan 0.000 0.513 179 R N 0.678 121.326 120.500 0.247 0.000 2.513 179 R HA 0.273 4.352 4.340 -0.435 0.000 0.301 179 R C -1.079 175.384 176.300 0.273 0.000 0.968 179 R CA -0.726 55.541 56.100 0.278 0.000 0.872 179 R CB 2.121 32.530 30.300 0.181 0.000 1.177 179 R HN 0.619 nan 8.270 nan 0.000 0.444 180 E N 3.250 123.666 120.200 0.359 0.000 2.191 180 E HA 0.254 4.343 4.350 -0.435 0.000 0.263 180 E C -0.621 176.143 176.600 0.274 0.000 0.881 180 E CA -0.724 55.841 56.400 0.274 0.000 0.757 180 E CB 2.284 32.141 29.700 0.261 0.000 1.147 180 E HN 0.289 nan 8.360 nan 0.000 0.414 181 R N 3.246 123.861 120.500 0.193 0.000 2.347 181 R HA 0.238 4.317 4.340 -0.435 0.000 0.304 181 R C -1.994 174.376 176.300 0.116 0.000 1.072 181 R CA -1.430 54.764 56.100 0.156 0.000 0.980 181 R CB 0.247 30.627 30.300 0.134 0.000 0.986 181 R HN 0.240 nan 8.270 nan 0.000 0.448 182 P HA 0.083 nan 4.420 nan 0.000 0.278 182 P C -1.019 176.308 177.300 0.045 0.000 1.238 182 P CA -0.302 62.850 63.100 0.087 0.000 0.794 182 P CB 0.848 32.572 31.700 0.040 0.000 0.955 183 E N 0.696 120.932 120.200 0.060 0.000 2.200 183 E HA 0.370 4.459 4.350 -0.435 0.000 0.283 183 E C -0.608 175.976 176.600 -0.027 0.000 1.015 183 E CA -0.844 55.559 56.400 0.006 0.000 0.819 183 E CB 1.202 30.898 29.700 -0.007 0.000 1.081 183 E HN 0.170 nan 8.360 nan 0.000 0.397 184 V N 3.667 123.460 119.914 -0.202 0.000 2.513 184 V HA 0.481 4.341 4.120 -0.435 0.000 0.299 184 V C -0.108 175.872 176.094 -0.190 0.000 1.035 184 V CA -0.796 61.295 62.300 -0.349 0.000 0.889 184 V CB 1.678 32.855 31.823 -1.077 0.000 0.988 184 V HN 0.598 nan 8.190 nan 0.000 0.440 185 R N 2.695 123.183 120.500 -0.020 0.000 2.575 185 R HA 0.739 4.819 4.340 -0.435 0.000 0.293 185 R C -1.868 174.544 176.300 0.186 0.000 0.983 185 R CA -0.453 55.713 56.100 0.109 0.000 0.887 185 R CB 2.177 32.552 30.300 0.125 0.000 1.184 185 R HN 0.558 nan 8.270 nan 0.000 0.445 186 V N 5.038 125.128 119.914 0.293 0.000 2.394 186 V HA 0.481 4.341 4.120 -0.435 0.000 0.282 186 V C -0.340 176.014 176.094 0.433 0.000 1.031 186 V CA -0.545 61.968 62.300 0.355 0.000 0.881 186 V CB 1.295 33.358 31.823 0.400 0.000 0.982 186 V HN 0.664 nan 8.190 nan 0.000 0.451 187 W N 3.091 124.333 121.300 -0.097 0.000 2.992 187 W HA 0.776 5.168 4.660 -0.446 0.000 0.342 187 W C -0.272 175.650 176.519 -0.995 0.000 1.176 187 W CA -0.632 56.394 57.345 -0.532 0.000 1.118 187 W CB 2.644 32.010 29.460 -0.156 0.000 1.457 187 W HN 0.730 nan 8.180 nan 0.000 0.573 188 G N 2.371 109.984 108.800 -1.978 0.000 2.718 188 G HA2 0.546 4.245 3.960 -0.435 0.000 0.295 188 G HA3 0.546 4.245 3.960 -0.435 0.000 0.295 188 G C -2.266 172.073 174.900 -0.936 0.000 1.421 188 G CA -0.701 43.443 45.100 -1.593 0.000 0.902 188 G HN 0.266 nan 8.290 nan 0.000 0.501 189 K N 0.309 120.451 120.400 -0.430 0.000 2.542 189 K HA 0.577 4.636 4.320 -0.435 0.000 0.259 189 K C -0.273 176.276 176.600 -0.085 0.000 0.932 189 K CA -0.454 55.742 56.287 -0.153 0.000 0.820 189 K CB 2.515 35.005 32.500 -0.017 0.000 1.345 189 K HN 0.888 nan 8.250 nan 0.000 0.432 190 E N 1.151 121.339 120.200 -0.021 0.000 3.354 190 E HA -0.097 3.992 4.350 -0.435 0.000 0.312 190 E C -1.392 175.218 176.600 0.017 0.000 1.160 190 E CA 0.445 56.845 56.400 0.000 0.000 1.739 190 E CB -1.185 28.507 29.700 -0.014 0.000 1.851 190 E HN 0.615 nan 8.360 nan 0.000 0.585 191 A N 1.427 124.253 122.820 0.010 0.000 2.526 191 A HA 0.192 4.251 4.320 -0.435 0.000 0.287 191 A C 0.408 178.010 177.584 0.031 0.000 1.232 191 A CA 1.448 53.495 52.037 0.017 0.000 0.900 191 A CB -0.647 18.358 19.000 0.007 0.000 1.077 191 A HN 0.559 nan 8.150 nan 0.000 0.535 192 D N 0.931 121.354 120.400 0.038 0.000 2.978 192 D HA -0.254 4.125 4.640 -0.435 0.000 0.205 192 D C 1.082 177.439 176.300 0.095 0.000 1.093 192 D CA 2.616 56.644 54.000 0.047 0.000 1.006 192 D CB -1.118 39.699 40.800 0.029 0.000 1.116 192 D HN 1.786 nan 8.370 nan 0.000 0.419 193 G N -0.234 108.637 108.800 0.119 0.000 2.211 193 G HA2 -0.241 3.458 3.960 -0.435 0.000 0.201 193 G HA3 -0.241 3.458 3.960 -0.435 0.000 0.201 193 G C 0.482 175.452 174.900 0.116 0.000 0.997 193 G CA 0.143 45.362 45.100 0.199 0.000 0.652 193 G HN 0.407 nan 8.290 nan 0.000 0.500 194 I N 1.641 122.276 120.570 0.107 0.000 3.207 194 I HA 0.436 4.346 4.170 -0.435 0.000 0.343 194 I C 1.518 177.594 176.117 -0.069 0.000 1.378 194 I CA -0.299 61.023 61.300 0.036 0.000 1.004 194 I CB 0.235 38.329 38.000 0.156 0.000 1.836 194 I HN 0.101 nan 8.210 nan 0.000 0.513 195 L N 0.167 121.327 121.223 -0.106 0.000 2.208 195 L HA 0.227 4.306 4.340 -0.435 0.000 0.196 195 L C 0.675 177.420 176.870 -0.209 0.000 1.130 195 L CA 0.953 55.719 54.840 -0.123 0.000 0.791 195 L CB 0.317 42.328 42.059 -0.079 0.000 0.969 195 L HN 0.223 nan 8.230 nan 0.000 0.468 196 T N 2.159 116.592 114.554 -0.202 0.000 2.743 196 T HA 0.453 4.542 4.350 -0.435 0.000 0.292 196 T C -0.284 174.233 174.700 -0.304 0.000 0.972 196 T CA -0.268 61.690 62.100 -0.236 0.000 0.967 196 T CB 0.839 69.630 68.868 -0.128 0.000 0.926 196 T HN -0.007 nan 8.240 nan 0.000 0.459 197 L N 3.392 124.359 121.223 -0.428 0.000 2.325 197 L HA 0.614 4.693 4.340 -0.435 0.000 0.279 197 L C 0.620 177.399 176.870 -0.152 0.000 1.054 197 L CA -0.655 53.925 54.840 -0.433 0.000 0.804 197 L CB 1.393 43.042 42.059 -0.682 0.000 1.200 197 L HN 0.675 nan 8.230 nan 0.000 0.436 198 S N 1.230 117.006 115.700 0.127 0.000 2.536 198 S HA 0.617 4.826 4.470 -0.435 0.000 0.298 198 S C -0.906 173.985 174.600 0.484 0.000 1.083 198 S CA -0.821 57.611 58.200 0.387 0.000 0.995 198 S CB 1.916 65.363 63.200 0.412 0.000 1.058 198 S HN 0.685 nan 8.310 nan 0.000 0.488 199 c N 3.196 122.036 118.600 0.400 0.000 2.397 199 c HA 0.727 5.036 4.570 -0.435 0.000 0.325 199 c C -0.714 173.421 174.090 0.076 0.000 1.201 199 c CA -0.368 56.021 56.329 0.100 0.000 1.377 199 c CB 0.227 42.517 42.510 -0.366 0.000 2.038 199 c HN 1.052 nan 8.230 nan 0.000 0.457 200 R N 4.160 124.689 120.500 0.048 0.000 2.480 200 R HA 0.686 4.765 4.340 -0.435 0.000 0.306 200 R C -0.655 175.544 176.300 -0.168 0.000 0.958 200 R CA -0.271 55.782 56.100 -0.078 0.000 0.861 200 R CB 1.886 32.171 30.300 -0.025 0.000 1.171 200 R HN 0.808 nan 8.270 nan 0.000 0.445 201 A N 3.840 126.480 122.820 -0.300 0.000 2.253 201 A HA 0.323 4.382 4.320 -0.435 0.000 0.316 201 A C -0.722 176.784 177.584 -0.131 0.000 1.327 201 A CA -0.606 51.329 52.037 -0.170 0.000 0.917 201 A CB 0.264 19.112 19.000 -0.253 0.000 1.162 201 A HN 0.723 nan 8.150 nan 0.000 0.535 202 H N 1.618 120.682 119.070 -0.009 0.000 2.556 202 H HA 0.406 4.716 4.556 -0.411 0.000 0.310 202 H C 1.046 176.439 175.328 0.108 0.000 1.057 202 H CA 0.596 56.699 56.048 0.093 0.000 1.264 202 H CB 1.401 31.222 29.762 0.098 0.000 1.404 202 H HN 1.213 nan 8.280 nan 0.000 0.462 203 G N 3.751 112.644 108.800 0.156 0.000 2.248 203 G HA2 -0.248 3.451 3.960 -0.435 0.000 0.263 203 G HA3 -0.248 3.451 3.960 -0.435 0.000 0.263 203 G C -0.093 174.856 174.900 0.082 0.000 1.082 203 G CA 0.098 45.233 45.100 0.058 0.000 0.863 203 G HN 0.591 nan 8.290 nan 0.000 0.495 204 F N -1.081 118.897 119.950 0.046 0.000 2.377 204 F HA 0.849 5.098 4.527 -0.464 0.000 0.328 204 F C -0.104 175.867 175.800 0.285 0.000 1.094 204 F CA -2.549 55.438 58.000 -0.021 0.000 1.093 204 F CB 1.029 39.748 39.000 -0.468 0.000 1.214 204 F HN 0.172 nan 8.300 nan 0.000 0.518 205 Y N 3.445 123.985 120.300 0.400 0.000 2.442 205 Y HA 0.459 4.748 4.550 -0.435 0.000 0.330 205 Y C -2.795 173.404 175.900 0.499 0.000 1.100 205 Y CA -2.477 55.883 58.100 0.433 0.000 1.034 205 Y CB 2.351 40.959 38.460 0.247 0.000 1.285 205 Y HN 0.530 nan 8.280 nan 0.000 0.440 206 P HA 0.138 nan 4.420 nan 0.000 0.277 206 P C 0.220 177.509 177.300 -0.018 0.000 1.276 206 P CA -0.032 62.670 63.100 -0.664 0.000 0.788 206 P CB 1.104 32.498 31.700 -0.510 0.000 1.114 207 R N -0.083 120.274 120.500 -0.238 0.000 2.091 207 R HA -0.039 4.040 4.340 -0.435 0.000 0.238 207 R C -1.110 175.214 176.300 0.040 0.000 1.136 207 R CA 1.110 57.048 56.100 -0.270 0.000 0.959 207 R CB -1.823 28.111 30.300 -0.611 0.000 0.856 207 R HN 0.475 nan 8.270 nan 0.000 0.437 208 P HA 0.032 nan 4.420 nan 0.000 0.263 208 P C -0.816 176.496 177.300 0.020 0.000 1.195 208 P CA 0.873 63.954 63.100 -0.033 0.000 0.762 208 P CB 0.605 32.250 31.700 -0.093 0.000 0.799 209 I N 2.530 123.077 120.570 -0.038 0.000 2.913 209 I HA 0.417 4.326 4.170 -0.435 0.000 0.302 209 I C -1.509 174.530 176.117 -0.130 0.000 1.246 209 I CA -1.110 60.111 61.300 -0.131 0.000 1.010 209 I CB 2.275 39.974 38.000 -0.502 0.000 1.259 209 I HN -0.090 nan 8.210 nan 0.000 0.434 210 V N 6.361 126.194 119.914 -0.135 0.000 2.525 210 V HA 0.494 4.353 4.120 -0.435 0.000 0.299 210 V C -0.839 175.168 176.094 -0.146 0.000 1.034 210 V CA -0.628 61.604 62.300 -0.113 0.000 0.863 210 V CB 1.598 33.375 31.823 -0.077 0.000 0.999 210 V HN 0.384 nan 8.190 nan 0.000 0.423 211 V N 4.288 124.105 119.914 -0.162 0.000 2.409 211 V HA 0.754 4.613 4.120 -0.435 0.000 0.290 211 V C -0.050 175.914 176.094 -0.218 0.000 1.017 211 V CA -0.207 61.963 62.300 -0.216 0.000 0.841 211 V CB 1.751 33.422 31.823 -0.253 0.000 1.003 211 V HN 1.032 nan 8.190 nan 0.000 0.426 212 S N 2.668 118.220 115.700 -0.246 0.000 2.627 212 S HA 0.794 5.003 4.470 -0.435 0.000 0.283 212 S C -1.485 172.952 174.600 -0.272 0.000 1.127 212 S CA -0.946 57.140 58.200 -0.189 0.000 0.863 212 S CB 1.615 64.787 63.200 -0.047 0.000 1.121 212 S HN 0.470 nan 8.310 nan 0.000 0.479 213 W N 0.591 121.920 121.300 0.048 0.000 2.512 213 W HA 0.712 5.086 4.660 -0.477 0.000 0.335 213 W C -0.636 175.940 176.519 0.094 0.000 1.088 213 W CA -0.802 56.603 57.345 0.100 0.000 1.236 213 W CB 1.145 30.684 29.460 0.131 0.000 1.307 213 W HN 0.452 nan 8.180 nan 0.000 0.567 214 L N 3.006 124.463 121.223 0.390 0.000 2.385 214 L HA 0.513 4.593 4.340 -0.435 0.000 0.273 214 L C -0.314 176.652 176.870 0.161 0.000 0.990 214 L CA -1.203 53.762 54.840 0.208 0.000 0.821 214 L CB 1.878 44.006 42.059 0.115 0.000 1.279 214 L HN 0.328 nan 8.230 nan 0.000 0.412 215 K N 3.470 123.856 120.400 -0.023 0.000 2.450 215 K HA 0.218 4.277 4.320 -0.435 0.000 0.257 215 K C -0.861 175.630 176.600 -0.181 0.000 0.953 215 K CA -0.412 55.680 56.287 -0.325 0.000 0.844 215 K CB 0.977 33.154 32.500 -0.537 0.000 1.103 215 K HN 0.623 nan 8.250 nan 0.000 0.429 216 D N 3.612 123.915 120.400 -0.162 0.000 2.708 216 D HA -0.189 4.191 4.640 -0.435 0.000 0.236 216 D C 0.611 176.884 176.300 -0.046 0.000 1.146 216 D CA 1.717 55.664 54.000 -0.089 0.000 0.662 216 D CB -1.150 39.595 40.800 -0.091 0.000 1.059 216 D HN 1.122 nan 8.370 nan 0.000 0.428 217 G N -1.426 107.359 108.800 -0.024 0.000 2.155 217 G HA2 -0.087 3.613 3.960 -0.435 0.000 0.257 217 G HA3 -0.087 3.613 3.960 -0.435 0.000 0.257 217 G C 0.331 175.231 174.900 -0.000 0.000 0.983 217 G CA 0.748 45.845 45.100 -0.005 0.000 0.676 217 G HN 1.249 nan 8.290 nan 0.000 0.528 218 A N -0.265 122.553 122.820 -0.003 0.000 2.342 218 A HA 0.803 4.862 4.320 -0.435 0.000 0.323 218 A C 0.406 178.011 177.584 0.034 0.000 1.125 218 A CA -0.175 51.866 52.037 0.007 0.000 0.785 218 A CB 1.800 20.796 19.000 -0.006 0.000 1.221 218 A HN 1.205 nan 8.150 nan 0.000 0.463 219 V N 3.491 123.430 119.914 0.043 0.000 2.644 219 V HA 0.074 3.934 4.120 -0.435 0.000 0.305 219 V C 0.195 176.341 176.094 0.086 0.000 1.053 219 V CA 0.493 62.835 62.300 0.069 0.000 1.186 219 V CB -0.207 31.644 31.823 0.047 0.000 0.895 219 V HN 0.762 nan 8.190 nan 0.000 0.490 220 R N 3.966 124.553 120.500 0.145 0.000 2.422 220 R HA 0.387 4.466 4.340 -0.435 0.000 0.307 220 R C 0.873 177.271 176.300 0.164 0.000 1.004 220 R CA -0.097 56.093 56.100 0.150 0.000 0.882 220 R CB 1.411 31.827 30.300 0.192 0.000 1.164 220 R HN 0.824 nan 8.270 nan 0.000 0.489 221 G N 1.323 110.183 108.800 0.100 0.000 2.662 221 G HA2 -0.121 3.578 3.960 -0.435 0.000 0.212 221 G HA3 -0.121 3.578 3.960 -0.435 0.000 0.212 221 G C 0.544 175.473 174.900 0.048 0.000 1.141 221 G CA 0.098 45.245 45.100 0.078 0.000 0.797 221 G HN 0.351 nan 8.290 nan 0.000 0.531 222 Q N 1.260 121.083 119.800 0.038 0.000 2.289 222 Q HA 0.233 4.312 4.340 -0.435 0.000 0.273 222 Q C 0.172 176.161 176.000 -0.017 0.000 1.029 222 Q CA 0.278 56.088 55.803 0.011 0.000 0.896 222 Q CB 0.308 29.055 28.738 0.015 0.000 1.182 222 Q HN 0.306 nan 8.270 nan 0.000 0.385 223 D N 0.748 121.125 120.400 -0.039 0.000 3.059 223 D HA -0.225 4.155 4.640 -0.435 0.000 0.220 223 D C -0.962 175.268 176.300 -0.116 0.000 1.169 223 D CA 1.250 55.202 54.000 -0.080 0.000 0.902 223 D CB -1.557 39.184 40.800 -0.098 0.000 1.116 223 D HN 0.579 nan 8.370 nan 0.000 0.417 224 A N 0.038 122.818 122.820 -0.067 0.000 2.306 224 A HA 0.605 4.664 4.320 -0.435 0.000 0.314 224 A C 0.133 177.692 177.584 -0.042 0.000 1.164 224 A CA -0.298 51.716 52.037 -0.038 0.000 0.822 224 A CB 1.456 20.518 19.000 0.104 0.000 1.130 224 A HN 0.101 nan 8.150 nan 0.000 0.496 225 Q N 0.932 120.688 119.800 -0.074 0.000 2.347 225 Q HA 0.562 4.642 4.340 -0.435 0.000 0.271 225 Q C -1.154 174.734 176.000 -0.186 0.000 1.064 225 Q CA -0.392 55.332 55.803 -0.131 0.000 0.800 225 Q CB 1.994 30.620 28.738 -0.185 0.000 1.304 225 Q HN 0.766 nan 8.270 nan 0.000 0.438 226 S N 1.335 116.932 115.700 -0.171 0.000 2.482 226 S HA 0.606 4.815 4.470 -0.435 0.000 0.303 226 S C 0.495 174.969 174.600 -0.211 0.000 1.091 226 S CA -0.028 58.055 58.200 -0.195 0.000 1.057 226 S CB 1.271 64.417 63.200 -0.091 0.000 1.031 226 S HN 0.810 nan 8.310 nan 0.000 0.485 227 G N 2.147 110.785 108.800 -0.269 0.000 2.985 227 G HA2 0.467 4.166 3.960 -0.435 0.000 0.209 227 G HA3 0.467 4.166 3.960 -0.435 0.000 0.209 227 G C 0.947 175.920 174.900 0.122 0.000 1.165 227 G CA 0.266 45.358 45.100 -0.014 0.000 0.776 227 G HN 1.539 nan 8.290 nan 0.000 0.541 228 G N -0.232 108.607 108.800 0.064 0.000 2.698 228 G HA2 -0.168 3.531 3.960 -0.435 0.000 0.233 228 G HA3 -0.168 3.531 3.960 -0.435 0.000 0.233 228 G C -0.518 174.471 174.900 0.148 0.000 1.352 228 G CA -0.259 44.889 45.100 0.080 0.000 0.879 228 G HN 0.439 nan 8.290 nan 0.000 0.567 229 I N 0.785 121.435 120.570 0.133 0.000 2.353 229 I HA 0.531 4.440 4.170 -0.435 0.000 0.293 229 I C 0.838 177.066 176.117 0.186 0.000 0.992 229 I CA -0.346 61.063 61.300 0.182 0.000 1.268 229 I CB 1.395 39.450 38.000 0.092 0.000 1.387 229 I HN 0.972 nan 8.210 nan 0.000 0.478 230 V N 5.597 125.656 119.914 0.242 0.000 2.735 230 V HA 0.801 4.660 4.120 -0.435 0.000 0.310 230 V C -2.743 173.469 176.094 0.197 0.000 1.061 230 V CA -2.122 60.296 62.300 0.196 0.000 0.913 230 V CB 1.768 33.684 31.823 0.155 0.000 1.005 230 V HN 0.544 nan 8.190 nan 0.000 0.428 231 P HA 0.421 nan 4.420 nan 0.000 0.282 231 P C -1.045 176.204 177.300 -0.085 0.000 1.259 231 P CA -0.364 62.732 63.100 -0.007 0.000 0.826 231 P CB 1.037 32.734 31.700 -0.006 0.000 1.064 232 N N -0.046 118.552 118.700 -0.169 0.000 2.477 232 N HA 0.210 4.689 4.740 -0.435 0.000 0.284 232 N C 1.670 177.099 175.510 -0.135 0.000 1.182 232 N CA -0.388 52.580 53.050 -0.136 0.000 0.949 232 N CB 0.807 39.219 38.487 -0.125 0.000 1.204 232 N HN 0.498 nan 8.380 nan 0.000 0.526 233 G N 0.031 108.769 108.800 -0.104 0.000 2.462 233 G HA2 -0.241 3.458 3.960 -0.435 0.000 0.220 233 G HA3 -0.241 3.458 3.960 -0.435 0.000 0.220 233 G C 0.668 175.509 174.900 -0.099 0.000 1.121 233 G CA 0.856 45.901 45.100 -0.093 0.000 0.758 233 G HN 0.702 nan 8.290 nan 0.000 0.559 234 D N -0.996 119.339 120.400 -0.108 0.000 2.325 234 D HA 0.245 4.625 4.640 -0.435 0.000 0.225 234 D C 1.643 177.861 176.300 -0.137 0.000 1.096 234 D CA 0.466 54.403 54.000 -0.106 0.000 0.844 234 D CB -0.411 40.338 40.800 -0.085 0.000 0.925 234 D HN 0.443 nan 8.370 nan 0.000 0.513 235 G N 0.165 108.856 108.800 -0.181 0.000 2.199 235 G HA2 -0.291 3.409 3.960 -0.435 0.000 0.254 235 G HA3 -0.291 3.409 3.960 -0.435 0.000 0.254 235 G C 0.585 175.253 174.900 -0.387 0.000 0.982 235 G CA 0.585 45.544 45.100 -0.234 0.000 0.632 235 G HN 0.795 nan 8.290 nan 0.000 0.529 236 T N -1.668 112.684 114.554 -0.337 0.000 2.824 236 T HA 0.687 4.776 4.350 -0.435 0.000 0.277 236 T C 0.093 174.414 174.700 -0.632 0.000 0.975 236 T CA -0.357 61.555 62.100 -0.312 0.000 0.966 236 T CB 1.693 70.493 68.868 -0.113 0.000 1.054 236 T HN 0.379 nan 8.240 nan 0.000 0.533 237 Y N -1.246 118.804 120.300 -0.417 0.000 2.587 237 Y HA 0.611 4.895 4.550 -0.442 0.000 0.337 237 Y C 0.198 175.623 175.900 -0.792 0.000 1.065 237 Y CA -1.003 56.694 58.100 -0.673 0.000 1.126 237 Y CB 1.936 39.853 38.460 -0.904 0.000 1.279 237 Y HN 0.972 nan 8.280 nan 0.000 0.489 238 H N -0.572 118.336 119.070 -0.269 0.000 2.768 238 H HA 0.615 4.894 4.556 -0.462 0.000 0.371 238 H C -1.374 174.109 175.328 0.258 0.000 1.151 238 H CA -0.419 55.629 56.048 -0.000 0.000 1.165 238 H CB 2.112 31.831 29.762 -0.071 0.000 1.722 238 H HN 0.632 nan 8.280 nan 0.000 0.543 239 T N 5.067 119.652 114.554 0.051 0.000 2.956 239 T HA 0.363 4.453 4.350 -0.435 0.000 0.312 239 T C -1.997 172.736 174.700 0.055 0.000 1.151 239 T CA -0.707 61.502 62.100 0.181 0.000 1.024 239 T CB 0.531 69.519 68.868 0.200 0.000 1.140 239 T HN 0.568 nan 8.240 nan 0.000 0.473 240 W N 4.864 126.154 121.300 -0.016 0.000 2.839 240 W HA 0.743 5.439 4.660 0.061 0.000 0.334 240 W C -2.374 174.170 176.519 0.042 0.000 1.064 240 W CA -1.183 56.163 57.345 0.000 0.000 1.236 240 W CB 0.085 29.602 29.460 0.095 0.000 1.405 240 W HN 0.472 nan 8.180 nan 0.000 0.478 241 V N 3.968 123.857 119.914 -0.042 0.000 2.735 241 V HA 0.654 4.513 4.120 -0.435 0.000 0.310 241 V C 0.165 176.340 176.094 0.135 0.000 1.061 241 V CA -0.529 61.725 62.300 -0.077 0.000 0.913 241 V CB 1.917 33.715 31.823 -0.043 0.000 1.005 241 V HN 0.661 nan 8.190 nan 0.000 0.428 242 T N 1.908 116.484 114.554 0.037 0.000 2.916 242 T HA 0.854 4.944 4.350 -0.435 0.000 0.292 242 T C -0.833 173.782 174.700 -0.143 0.000 1.055 242 T CA -0.695 61.408 62.100 0.006 0.000 1.009 242 T CB 2.278 71.017 68.868 -0.215 0.000 1.118 242 T HN 0.609 nan 8.240 nan 0.000 0.497 243 I N 0.583 120.813 120.570 -0.566 0.000 2.656 243 I HA 0.384 4.293 4.170 -0.435 0.000 0.292 243 I C -1.612 174.143 176.117 -0.603 0.000 1.144 243 I CA -0.861 59.999 61.300 -0.733 0.000 1.038 243 I CB 2.149 39.372 38.000 -1.296 0.000 1.244 243 I HN 0.655 nan 8.210 nan 0.000 0.420 244 D N 7.102 127.260 120.400 -0.404 0.000 2.313 244 D HA 0.562 4.941 4.640 -0.435 0.000 0.239 244 D C -0.334 175.778 176.300 -0.312 0.000 1.142 244 D CA 0.161 53.979 54.000 -0.304 0.000 0.847 244 D CB 1.841 42.532 40.800 -0.183 0.000 1.082 244 D HN 0.573 nan 8.370 nan 0.000 0.480 245 A N 2.866 125.479 122.820 -0.345 0.000 2.322 245 A HA 0.484 4.543 4.320 -0.435 0.000 0.327 245 A C -0.060 177.463 177.584 -0.102 0.000 1.134 245 A CA -0.723 51.157 52.037 -0.261 0.000 0.831 245 A CB 1.066 19.766 19.000 -0.501 0.000 1.288 245 A HN 0.458 nan 8.150 nan 0.000 0.472 246 Q N 0.705 120.503 119.800 -0.005 0.000 2.327 246 Q HA 0.297 4.376 4.340 -0.435 0.000 0.254 246 Q C -2.311 173.698 176.000 0.015 0.000 0.952 246 Q CA -1.553 54.256 55.803 0.009 0.000 0.884 246 Q CB 0.298 29.055 28.738 0.031 0.000 1.224 246 Q HN 0.388 nan 8.270 nan 0.000 0.422 247 P HA -0.048 nan 4.420 nan 0.000 0.265 247 P C 0.445 177.767 177.300 0.037 0.000 1.193 247 P CA 0.885 63.996 63.100 0.019 0.000 0.765 247 P CB 0.478 32.185 31.700 0.012 0.000 0.823 248 G N 2.487 111.320 108.800 0.055 0.000 2.176 248 G HA2 -0.216 3.483 3.960 -0.435 0.000 0.253 248 G HA3 -0.216 3.483 3.960 -0.435 0.000 0.253 248 G C 0.510 175.454 174.900 0.074 0.000 0.979 248 G CA -0.015 45.116 45.100 0.052 0.000 0.641 248 G HN 0.491 nan 8.290 nan 0.000 0.530 249 D N 0.317 120.785 120.400 0.114 0.000 2.368 249 D HA 0.321 4.700 4.640 -0.435 0.000 0.218 249 D C 2.149 178.621 176.300 0.286 0.000 1.112 249 D CA 0.843 54.948 54.000 0.175 0.000 0.834 249 D CB -0.346 40.591 40.800 0.229 0.000 0.953 249 D HN 0.414 nan 8.370 nan 0.000 0.505 250 G N 0.800 109.752 108.800 0.253 0.000 2.469 250 G HA2 -0.262 3.437 3.960 -0.435 0.000 0.220 250 G HA3 -0.262 3.437 3.960 -0.435 0.000 0.220 250 G C 1.305 176.410 174.900 0.341 0.000 1.136 250 G CA 0.594 45.904 45.100 0.351 0.000 0.759 250 G HN 0.185 nan 8.290 nan 0.000 0.562 251 D N 0.217 120.735 120.400 0.197 0.000 2.348 251 D HA 0.010 4.389 4.640 -0.435 0.000 0.216 251 D C 2.326 178.695 176.300 0.115 0.000 0.970 251 D CA 0.520 54.599 54.000 0.132 0.000 0.889 251 D CB 0.021 40.852 40.800 0.051 0.000 0.912 251 D HN 0.344 nan 8.370 nan 0.000 0.524 252 K N -0.391 120.068 120.400 0.098 0.000 2.296 252 K HA -0.044 4.016 4.320 -0.435 0.000 0.200 252 K C 0.123 176.631 176.600 -0.154 0.000 1.048 252 K CA 0.471 56.708 56.287 -0.084 0.000 0.966 252 K CB 0.227 32.575 32.500 -0.254 0.000 0.754 252 K HN 0.160 nan 8.250 nan 0.000 0.466 253 Y N 1.163 121.543 120.300 0.133 0.000 2.361 253 Y HA 0.258 4.551 4.550 -0.429 0.000 0.332 253 Y C -0.019 176.066 175.900 0.308 0.000 1.101 253 Y CA -0.675 57.556 58.100 0.219 0.000 1.137 253 Y CB 1.368 39.932 38.460 0.172 0.000 1.207 253 Y HN -0.127 nan 8.280 nan 0.000 0.463 254 Q N 1.355 121.451 119.800 0.494 0.000 2.372 254 Q HA 0.479 4.558 4.340 -0.435 0.000 0.273 254 Q C -1.502 174.674 176.000 0.295 0.000 1.078 254 Q CA -0.868 55.147 55.803 0.352 0.000 0.806 254 Q CB 2.936 31.780 28.738 0.177 0.000 1.332 254 Q HN 0.790 nan 8.270 nan 0.000 0.435 255 c N 2.327 120.967 118.600 0.066 0.000 2.295 255 c HA 0.568 4.877 4.570 -0.435 0.000 0.331 255 c C -0.272 173.781 174.090 -0.061 0.000 1.280 255 c CA -0.303 55.837 56.329 -0.315 0.000 1.746 255 c CB 0.168 42.365 42.510 -0.521 0.000 2.328 255 c HN 0.831 nan 8.230 nan 0.000 0.521 256 R N 4.746 125.169 120.500 -0.128 0.000 2.295 256 R HA 0.687 4.767 4.340 -0.435 0.000 0.324 256 R C -1.568 174.695 176.300 -0.061 0.000 0.968 256 R CA -0.350 55.721 56.100 -0.049 0.000 0.837 256 R CB 1.120 31.392 30.300 -0.047 0.000 1.133 256 R HN 0.677 nan 8.270 nan 0.000 0.450 257 V N 4.677 124.608 119.914 0.028 0.000 2.378 257 V HA 0.288 4.147 4.120 -0.435 0.000 0.288 257 V C -0.641 175.458 176.094 0.007 0.000 1.016 257 V CA -0.723 61.575 62.300 -0.003 0.000 0.840 257 V CB 1.546 33.396 31.823 0.046 0.000 0.994 257 V HN 0.820 nan 8.190 nan 0.000 0.431 258 E N 4.457 124.637 120.200 -0.034 0.000 2.129 258 E HA 0.544 4.633 4.350 -0.435 0.000 0.268 258 E C -0.861 175.748 176.600 0.016 0.000 0.900 258 E CA -0.443 55.949 56.400 -0.013 0.000 0.755 258 E CB 1.660 31.339 29.700 -0.036 0.000 1.117 258 E HN 0.719 nan 8.360 nan 0.000 0.410 259 H N 1.226 120.250 119.070 -0.078 0.000 3.046 259 H HA 0.297 4.593 4.556 -0.434 0.000 0.361 259 H C 0.135 175.450 175.328 -0.022 0.000 1.235 259 H CA -0.165 55.838 56.048 -0.075 0.000 1.146 259 H CB 2.006 31.706 29.762 -0.103 0.000 1.859 259 H HN 0.549 nan 8.280 nan 0.000 0.548 260 A N 2.168 124.657 122.820 -0.553 0.000 1.948 260 A HA -0.206 3.853 4.320 -0.435 0.000 0.220 260 A C 2.163 179.699 177.584 -0.079 0.000 1.177 260 A CA 2.337 54.197 52.037 -0.295 0.000 0.636 260 A CB -0.775 18.023 19.000 -0.337 0.000 0.815 260 A HN 0.691 nan 8.150 nan 0.000 0.449 261 S N -1.108 114.638 115.700 0.075 0.000 2.515 261 S HA 0.181 4.390 4.470 -0.435 0.000 0.231 261 S C 0.453 175.150 174.600 0.161 0.000 0.987 261 S CA 0.214 58.541 58.200 0.213 0.000 0.936 261 S CB -0.490 62.945 63.200 0.392 0.000 0.766 261 S HN 0.345 nan 8.310 nan 0.000 0.528 262 L N 1.780 123.086 121.223 0.138 0.000 2.294 262 L HA 0.418 4.497 4.340 -0.435 0.000 0.283 262 L C -1.852 175.046 176.870 0.048 0.000 1.015 262 L CA -2.160 52.738 54.840 0.097 0.000 0.831 262 L CB 1.688 43.815 42.059 0.113 0.000 1.217 262 L HN -0.045 nan 8.230 nan 0.000 0.420 263 P HA -0.114 nan 4.420 nan 0.000 0.216 263 P C -0.124 177.180 177.300 0.007 0.000 1.150 263 P CA 1.217 64.327 63.100 0.017 0.000 0.837 263 P CB 0.255 31.965 31.700 0.017 0.000 0.786 264 Q N -1.325 118.479 119.800 0.007 0.000 2.377 264 Q HA 0.413 4.492 4.340 -0.435 0.000 0.271 264 Q C -2.579 173.418 176.000 -0.005 0.000 1.077 264 Q CA -2.638 53.163 55.803 -0.005 0.000 0.820 264 Q CB 0.405 29.136 28.738 -0.013 0.000 1.347 264 Q HN -0.046 nan 8.270 nan 0.000 0.444 265 P HA 0.056 nan 4.420 nan 0.000 0.265 265 P C -0.184 177.086 177.300 -0.049 0.000 1.193 265 P CA 0.219 63.308 63.100 -0.017 0.000 0.765 265 P CB 0.418 32.102 31.700 -0.026 0.000 0.823 266 G N 3.043 111.824 108.800 -0.031 0.000 2.390 266 G HA2 0.494 4.193 3.960 -0.435 0.000 0.270 266 G HA3 0.494 4.193 3.960 -0.435 0.000 0.270 266 G C -0.976 173.718 174.900 -0.343 0.000 1.211 266 G CA -0.465 44.517 45.100 -0.198 0.000 0.842 266 G HN 0.419 nan 8.290 nan 0.000 0.519 267 L N 1.994 122.850 121.223 -0.612 0.000 2.349 267 L HA 0.456 4.535 4.340 -0.435 0.000 0.278 267 L C -1.169 175.356 176.870 -0.575 0.000 0.996 267 L CA -0.826 53.775 54.840 -0.397 0.000 0.825 267 L CB 1.654 43.608 42.059 -0.175 0.000 1.243 267 L HN 0.519 nan 8.230 nan 0.000 0.412 268 Y N 0.711 121.030 120.300 0.031 0.000 2.477 268 Y HA 0.526 4.818 4.550 -0.429 0.000 0.347 268 Y C 0.101 176.079 175.900 0.131 0.000 0.981 268 Y CA -0.749 57.393 58.100 0.071 0.000 1.033 268 Y CB 2.375 40.868 38.460 0.055 0.000 1.245 268 Y HN 0.390 nan 8.280 nan 0.000 0.455 269 S N 0.698 116.587 115.700 0.315 0.000 2.607 269 S HA 0.242 4.451 4.470 -0.435 0.000 0.303 269 S C -1.601 173.239 174.600 0.399 0.000 1.086 269 S CA -0.814 57.579 58.200 0.323 0.000 0.995 269 S CB 1.102 64.435 63.200 0.221 0.000 1.084 269 S HN 0.654 nan 8.310 nan 0.000 0.507 270 W N 4.258 125.680 121.300 0.203 0.000 2.655 270 W HA 0.330 4.740 4.660 -0.417 0.000 0.333 270 W C 0.713 177.298 176.519 0.111 0.000 1.382 270 W CA -0.520 56.920 57.345 0.158 0.000 1.398 270 W CB -1.164 28.341 29.460 0.075 0.000 1.481 270 W HN 0.862 nan 8.180 nan 0.000 0.526 271 R N 1.621 122.316 120.500 0.326 0.000 3.772 271 R HA -0.260 3.819 4.340 -0.435 0.000 0.499 271 R C -0.271 176.078 176.300 0.081 0.000 0.241 271 R CA 1.929 58.113 56.100 0.141 0.000 1.562 271 R CB -1.722 28.549 30.300 -0.047 0.000 0.987 271 R HN 0.629 nan 8.270 nan 0.000 0.571 272 S N -0.313 115.392 115.700 0.009 0.000 2.733 272 S HA 0.541 4.751 4.470 -0.435 0.000 0.307 272 S C 0.472 175.043 174.600 -0.048 0.000 1.127 272 S CA 0.051 58.257 58.200 0.009 0.000 1.097 272 S CB 1.701 64.917 63.200 0.028 0.000 1.003 272 S HN 1.494 nan 8.310 nan 0.000 0.477 273 G N 2.049 110.815 108.800 -0.056 0.000 2.137 273 G HA2 -0.087 3.612 3.960 -0.435 0.000 0.237 273 G HA3 -0.087 3.612 3.960 -0.435 0.000 0.237 273 G C 0.528 175.317 174.900 -0.186 0.000 1.002 273 G CA -0.197 44.850 45.100 -0.088 0.000 0.702 273 G HN 1.313 nan 8.290 nan 0.000 0.515 274 G N 0.000 108.614 108.800 -0.311 0.000 5.446 274 G HA2 0.000 3.699 3.960 -0.435 0.000 0.244 274 G HA3 0.000 3.699 3.960 -0.435 0.000 0.244 274 G CA 0.000 44.694 45.100 -0.677 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925