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 1nzj_1_A DATA FIRST_RESID 4 DATA SEQUENCE TQYIGRFAPS PSGELHFGSL IAALGSYLQA RARQGRWLVR IEDIDPPREV DATA SEQUENCE PGAAETILRQ LEHYGLHWDG DVLWQSQRHD AYREALAWLH EQGLSYYCTC DATA SEQUENCE TRARIQSIGG IYDGHCRVLH HGPDNAAVRI RQQHPVTQFT DQLRGIIHAD DATA SEQUENCE EKLAREDFII HRRDGLFAYN LAVVVDDHFQ GVTEIVRGAD LIEPTVRQIS DATA SEQUENCE LYQLFGWKVP DYIHLPLALN XXXXXXXXXX XXXALPKGDP RPVLIAALQF DATA SEQUENCE LGQQAEAHWQ DFSVEQILQS AVKNWRLTAV PESAIV 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.699 174.700 -0.001 0.000 1.109 4 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 4 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 5 Q N 2.217 122.016 119.800 -0.000 0.000 2.337 5 Q HA 0.278 4.622 4.340 0.008 0.000 0.270 5 Q C -0.718 175.315 176.000 0.055 0.000 1.002 5 Q CA -0.316 55.508 55.803 0.034 0.000 0.888 5 Q CB 0.362 29.113 28.738 0.022 0.000 1.222 5 Q HN 0.710 nan 8.270 nan 0.000 0.400 6 Y N 4.368 124.648 120.300 -0.034 0.000 2.717 6 Y HA 0.127 4.682 4.550 0.008 0.000 0.330 6 Y C -0.669 175.211 175.900 -0.032 0.000 1.217 6 Y CA 0.375 58.455 58.100 -0.033 0.000 1.506 6 Y CB 0.393 38.838 38.460 -0.026 0.000 1.268 6 Y HN 0.493 nan 8.280 nan 0.000 0.561 7 I N 6.725 127.138 120.570 -0.262 0.000 2.468 7 I HA 0.429 4.604 4.170 0.008 0.000 0.285 7 I C 0.234 176.197 176.117 -0.258 0.000 1.039 7 I CA -0.549 60.681 61.300 -0.117 0.000 1.074 7 I CB 1.619 39.541 38.000 -0.130 0.000 1.228 7 I HN 0.780 nan 8.210 nan 0.000 0.436 8 G N 5.453 114.293 108.800 0.066 0.000 2.735 8 G HA2 0.897 4.862 3.960 0.008 0.000 0.301 8 G HA3 0.897 4.862 3.960 0.008 0.000 0.301 8 G C -1.223 173.723 174.900 0.077 0.000 1.279 8 G CA -0.436 44.742 45.100 0.130 0.000 1.019 8 G HN 0.564 nan 8.290 nan 0.000 0.497 9 R N -1.334 119.195 120.500 0.049 0.000 2.716 9 R HA 0.521 4.865 4.340 0.008 0.000 0.271 9 R C -2.563 173.733 176.300 -0.006 0.000 1.028 9 R CA -1.090 54.902 56.100 -0.180 0.000 0.883 9 R CB 0.853 31.036 30.300 -0.195 0.000 1.250 9 R HN 0.604 nan 8.270 nan 0.000 0.465 10 F N 1.255 120.976 119.950 -0.381 0.000 2.467 10 F HA 0.769 5.301 4.527 0.008 0.000 0.336 10 F C -1.020 174.638 175.800 -0.236 0.000 1.123 10 F CA -0.755 57.145 58.000 -0.166 0.000 0.964 10 F CB 2.069 41.043 39.000 -0.043 0.000 1.136 10 F HN 0.795 nan 8.300 nan 0.000 0.447 11 A N 8.212 130.630 122.820 -0.669 0.000 2.978 11 A HA 0.520 4.845 4.320 0.008 0.000 0.341 11 A C -2.912 174.291 177.584 -0.635 0.000 1.105 11 A CA -1.350 50.355 52.037 -0.554 0.000 0.819 11 A CB -0.451 18.400 19.000 -0.248 0.000 1.080 11 A HN 0.459 nan 8.150 nan 0.000 0.476 12 P HA 0.202 nan 4.420 nan 0.000 0.278 12 P C 0.006 177.138 177.300 -0.280 0.000 1.238 12 P CA 0.028 62.767 63.100 -0.602 0.000 0.794 12 P CB 1.594 32.920 31.700 -0.624 0.000 0.955 13 S N 2.688 118.305 115.700 -0.138 0.000 2.475 13 S HA 0.347 4.821 4.470 0.008 0.000 0.281 13 S C -1.861 172.721 174.600 -0.029 0.000 1.198 13 S CA -1.740 56.428 58.200 -0.053 0.000 1.063 13 S CB -0.006 63.188 63.200 -0.011 0.000 0.972 13 S HN 0.282 nan 8.310 nan 0.000 0.486 14 P HA 0.151 nan 4.420 nan 0.000 0.235 14 P C 0.427 177.747 177.300 0.033 0.000 1.725 14 P CA -0.215 62.894 63.100 0.015 0.000 0.894 14 P CB -0.526 31.196 31.700 0.036 0.000 1.704 15 S N -1.654 114.062 115.700 0.027 0.000 2.558 15 S HA 0.398 4.873 4.470 0.008 0.000 0.217 15 S C 1.001 175.616 174.600 0.025 0.000 0.975 15 S CA 0.210 58.425 58.200 0.026 0.000 0.912 15 S CB 0.057 63.267 63.200 0.017 0.000 0.776 15 S HN 0.341 nan 8.310 nan 0.000 0.526 16 G N 0.876 109.698 108.800 0.037 0.000 2.548 16 G HA2 0.484 4.449 3.960 0.008 0.000 0.301 16 G HA3 0.484 4.449 3.960 0.008 0.000 0.301 16 G C -1.595 173.344 174.900 0.066 0.000 1.349 16 G CA -0.855 44.271 45.100 0.043 0.000 0.792 16 G HN 0.341 nan 8.290 nan 0.000 0.481 17 E N -0.526 119.719 120.200 0.075 0.000 2.351 17 E HA 0.523 4.878 4.350 0.008 0.000 0.255 17 E C -0.164 176.518 176.600 0.136 0.000 1.188 17 E CA -0.815 55.639 56.400 0.089 0.000 0.940 17 E CB 1.143 30.888 29.700 0.076 0.000 1.094 17 E HN 0.359 nan 8.360 nan 0.000 0.474 18 L N 2.268 123.555 121.223 0.105 0.000 2.490 18 L HA 0.102 4.446 4.340 0.008 0.000 0.274 18 L C 0.741 177.669 176.870 0.096 0.000 1.201 18 L CA -0.072 54.810 54.840 0.071 0.000 0.869 18 L CB -0.238 41.812 42.059 -0.015 0.000 1.123 18 L HN 0.661 nan 8.230 nan 0.000 0.484 19 H N 1.190 120.257 119.070 -0.006 0.000 2.896 19 H HA 0.196 4.757 4.556 0.008 0.000 0.318 19 H C 0.426 175.751 175.328 -0.005 0.000 1.409 19 H CA -0.892 55.164 56.048 0.013 0.000 1.328 19 H CB 0.888 30.669 29.762 0.032 0.000 1.940 19 H HN 0.462 nan 8.280 nan 0.000 0.665 20 F N 1.525 121.417 119.950 -0.097 0.000 2.134 20 F HA -0.027 4.505 4.527 0.008 0.000 0.299 20 F C 2.390 177.987 175.800 -0.338 0.000 1.097 20 F CA 2.218 60.091 58.000 -0.212 0.000 1.264 20 F CB -0.758 38.163 39.000 -0.132 0.000 1.001 20 F HN 0.756 nan 8.300 nan 0.000 0.479 21 G N -0.661 107.966 108.800 -0.289 0.000 2.446 21 G HA2 -0.310 3.655 3.960 0.008 0.000 0.217 21 G HA3 -0.310 3.655 3.960 0.008 0.000 0.217 21 G C 1.717 176.319 174.900 -0.497 0.000 1.168 21 G CA 1.268 46.139 45.100 -0.382 0.000 0.771 21 G HN 0.490 nan 8.290 nan 0.000 0.551 22 S N 0.411 115.673 115.700 -0.730 0.000 2.428 22 S HA 0.023 4.498 4.470 0.008 0.000 0.230 22 S C 2.174 176.565 174.600 -0.348 0.000 1.014 22 S CA 0.978 58.968 58.200 -0.350 0.000 0.957 22 S CB -0.240 62.843 63.200 -0.194 0.000 0.784 22 S HN 0.230 nan 8.310 nan 0.000 0.499 23 L N 1.870 122.797 121.223 -0.494 0.000 2.046 23 L HA -0.021 4.324 4.340 0.008 0.000 0.208 23 L C 2.041 178.585 176.870 -0.544 0.000 1.077 23 L CA 1.508 56.017 54.840 -0.552 0.000 0.747 23 L CB -0.676 41.026 42.059 -0.596 0.000 0.896 23 L HN 0.165 nan 8.230 nan 0.000 0.432 24 I N 0.336 120.542 120.570 -0.606 0.000 2.163 24 I HA -0.299 3.876 4.170 0.008 0.000 0.243 24 I C 2.706 178.676 176.117 -0.245 0.000 1.085 24 I CA 1.611 62.633 61.300 -0.463 0.000 1.347 24 I CB -2.034 35.633 38.000 -0.556 0.000 1.044 24 I HN 0.397 nan 8.210 nan 0.000 0.408 25 A N 0.689 123.396 122.820 -0.188 0.000 1.902 25 A HA -0.084 4.240 4.320 0.008 0.000 0.217 25 A C 2.580 180.097 177.584 -0.111 0.000 1.181 25 A CA 1.995 54.018 52.037 -0.023 0.000 0.623 25 A CB -0.804 18.286 19.000 0.150 0.000 0.818 25 A HN 0.421 nan 8.150 nan 0.000 0.443 26 A N -0.486 122.024 122.820 -0.517 0.000 1.877 26 A HA -0.035 4.289 4.320 0.008 0.000 0.216 26 A C 2.157 179.515 177.584 -0.376 0.000 1.186 26 A CA 1.770 53.336 52.037 -0.786 0.000 0.620 26 A CB -0.669 17.550 19.000 -1.303 0.000 0.822 26 A HN 0.675 nan 8.150 nan 0.000 0.443 27 L N 0.031 121.019 121.223 -0.392 0.000 2.027 27 L HA 0.010 4.355 4.340 0.008 0.000 0.206 27 L C 2.421 179.110 176.870 -0.301 0.000 1.074 27 L CA 2.384 57.010 54.840 -0.356 0.000 0.745 27 L CB -1.076 40.801 42.059 -0.302 0.000 0.898 27 L HN 0.302 nan 8.230 nan 0.000 0.433 28 G N -1.278 107.402 108.800 -0.200 0.000 2.418 28 G HA2 -0.287 3.677 3.960 0.008 0.000 0.217 28 G HA3 -0.287 3.677 3.960 0.008 0.000 0.217 28 G C 1.636 176.389 174.900 -0.245 0.000 1.158 28 G CA 1.104 46.090 45.100 -0.190 0.000 0.771 28 G HN 0.588 nan 8.290 nan 0.000 0.545 29 S N -0.315 115.351 115.700 -0.058 0.000 2.368 29 S HA -0.190 4.285 4.470 0.008 0.000 0.225 29 S C 2.175 176.693 174.600 -0.137 0.000 1.030 29 S CA 1.454 59.710 58.200 0.094 0.000 0.999 29 S CB -0.696 62.757 63.200 0.422 0.000 0.844 29 S HN 0.488 nan 8.310 nan 0.000 0.459 30 Y N 2.387 122.271 120.300 -0.693 0.000 2.145 30 Y HA 0.013 4.567 4.550 0.008 0.000 0.286 30 Y C 2.086 177.494 175.900 -0.819 0.000 1.145 30 Y CA 1.573 58.901 58.100 -1.287 0.000 1.148 30 Y CB -0.434 37.146 38.460 -1.466 0.000 0.981 30 Y HN 0.203 nan 8.280 nan 0.000 0.507 31 L N -0.056 120.779 121.223 -0.647 0.000 2.046 31 L HA -0.224 4.120 4.340 0.008 0.000 0.208 31 L C 2.577 178.756 176.870 -1.152 0.000 1.077 31 L CA 1.758 56.067 54.840 -0.884 0.000 0.747 31 L CB -0.699 40.697 42.059 -1.104 0.000 0.896 31 L HN 0.262 nan 8.230 nan 0.000 0.432 32 Q N 0.375 119.485 119.800 -1.151 0.000 2.084 32 Q HA -0.181 4.164 4.340 0.008 0.000 0.202 32 Q C 2.162 177.791 176.000 -0.618 0.000 0.978 32 Q CA 2.066 57.443 55.803 -0.710 0.000 0.844 32 Q CB -0.191 28.414 28.738 -0.222 0.000 0.898 32 Q HN 0.421 nan 8.270 nan 0.000 0.426 33 A N 0.486 122.979 122.820 -0.545 0.000 1.877 33 A HA -0.167 4.158 4.320 0.008 0.000 0.216 33 A C 2.080 179.335 177.584 -0.548 0.000 1.186 33 A CA 1.512 53.218 52.037 -0.553 0.000 0.620 33 A CB -0.480 18.498 19.000 -0.037 0.000 0.822 33 A HN 0.279 nan 8.150 nan 0.000 0.443 34 R N -0.284 119.857 120.500 -0.599 0.000 2.092 34 R HA -0.006 4.338 4.340 0.008 0.000 0.231 34 R C 2.326 178.414 176.300 -0.353 0.000 1.119 34 R CA 1.319 57.121 56.100 -0.496 0.000 0.970 34 R CB -1.254 28.652 30.300 -0.658 0.000 0.864 34 R HN 0.531 nan 8.270 nan 0.000 0.440 35 A N 1.273 123.873 122.820 -0.366 0.000 1.969 35 A HA -0.097 4.228 4.320 0.008 0.000 0.218 35 A C 1.796 179.271 177.584 -0.181 0.000 1.169 35 A CA 0.983 52.903 52.037 -0.194 0.000 0.635 35 A CB -0.153 18.807 19.000 -0.066 0.000 0.810 35 A HN 0.069 nan 8.150 nan 0.000 0.445 36 R N -0.448 119.860 120.500 -0.320 0.000 2.335 36 R HA 0.084 4.428 4.340 0.008 0.000 0.223 36 R C -0.248 175.924 176.300 -0.214 0.000 0.940 36 R CA 0.359 56.275 56.100 -0.305 0.000 1.086 36 R CB -0.471 29.464 30.300 -0.608 0.000 1.073 36 R HN 0.743 nan 8.270 nan 0.000 0.504 37 Q N -0.824 118.863 119.800 -0.188 0.000 2.475 37 Q HA -0.168 4.177 4.340 0.008 0.000 0.280 37 Q C 0.313 176.270 176.000 -0.073 0.000 1.234 37 Q CA 0.737 56.472 55.803 -0.113 0.000 0.873 37 Q CB -1.618 27.081 28.738 -0.065 0.000 1.256 37 Q HN 0.502 nan 8.270 nan 0.000 0.475 38 G N -0.082 108.657 108.800 -0.102 0.000 2.705 38 G HA2 0.665 4.629 3.960 0.008 0.000 0.299 38 G HA3 0.665 4.629 3.960 0.008 0.000 0.299 38 G C -0.508 174.437 174.900 0.076 0.000 1.315 38 G CA -0.977 44.154 45.100 0.052 0.000 1.045 38 G HN 0.096 nan 8.290 nan 0.000 0.517 39 R N -1.383 119.211 120.500 0.156 0.000 2.459 39 R HA 0.364 4.709 4.340 0.008 0.000 0.281 39 R C -1.478 174.982 176.300 0.265 0.000 1.050 39 R CA -0.425 55.768 56.100 0.155 0.000 1.055 39 R CB 1.748 32.103 30.300 0.092 0.000 1.045 39 R HN 0.521 nan 8.270 nan 0.000 0.495 40 W N 4.765 126.099 121.300 0.057 0.000 2.647 40 W HA 0.388 5.053 4.660 0.008 0.000 0.328 40 W C -1.714 174.901 176.519 0.159 0.000 1.018 40 W CA -0.531 56.870 57.345 0.093 0.000 1.245 40 W CB 0.762 30.252 29.460 0.050 0.000 1.356 40 W HN 0.395 nan 8.180 nan 0.000 0.443 41 L N 5.797 126.827 121.223 -0.321 0.000 2.334 41 L HA 0.789 5.133 4.340 0.008 0.000 0.270 41 L C -0.392 176.077 176.870 -0.667 0.000 1.018 41 L CA -1.607 53.032 54.840 -0.335 0.000 0.811 41 L CB 1.428 43.362 42.059 -0.208 0.000 1.271 41 L HN 0.000 nan 8.230 nan 0.000 0.443 42 V N 1.497 121.057 119.914 -0.591 0.000 2.540 42 V HA 0.499 4.624 4.120 0.008 0.000 0.302 42 V C -0.404 175.339 176.094 -0.585 0.000 1.035 42 V CA -0.602 61.281 62.300 -0.694 0.000 0.873 42 V CB 1.917 33.163 31.823 -0.962 0.000 0.992 42 V HN 0.698 nan 8.190 nan 0.000 0.428 43 R N 4.887 125.074 120.500 -0.522 0.000 2.476 43 R HA 0.547 4.892 4.340 0.008 0.000 0.305 43 R C -1.253 174.744 176.300 -0.505 0.000 0.965 43 R CA -0.709 55.118 56.100 -0.454 0.000 0.867 43 R CB 1.163 31.289 30.300 -0.289 0.000 1.176 43 R HN 0.562 nan 8.270 nan 0.000 0.447 44 I N 4.314 124.517 120.570 -0.612 0.000 2.396 44 I HA 0.076 4.251 4.170 0.008 0.000 0.289 44 I C 0.398 176.364 176.117 -0.252 0.000 1.056 44 I CA 0.120 61.100 61.300 -0.532 0.000 1.365 44 I CB 1.391 38.877 38.000 -0.856 0.000 1.407 44 I HN 0.723 nan 8.210 nan 0.000 0.509 45 E N 4.858 124.958 120.200 -0.166 0.000 2.515 45 E HA -0.015 4.339 4.350 0.008 0.000 0.315 45 E C -0.255 176.371 176.600 0.043 0.000 1.523 45 E CA -0.142 56.238 56.400 -0.034 0.000 1.704 45 E CB -0.175 29.529 29.700 0.007 0.000 1.395 45 E HN 0.460 nan 8.360 nan 0.000 0.490 46 D N 0.860 121.309 120.400 0.081 0.000 2.994 46 D HA -0.024 4.621 4.640 0.008 0.000 0.240 46 D C 0.805 177.219 176.300 0.191 0.000 1.195 46 D CA -0.248 53.838 54.000 0.143 0.000 0.957 46 D CB -0.067 40.857 40.800 0.206 0.000 1.105 46 D HN 0.331 nan 8.370 nan 0.000 0.477 47 I N -0.351 120.347 120.570 0.213 0.000 2.761 47 I HA -0.110 4.065 4.170 0.008 0.000 0.261 47 I C -0.004 176.331 176.117 0.364 0.000 1.198 47 I CA 0.808 62.313 61.300 0.342 0.000 1.482 47 I CB 0.456 38.608 38.000 0.254 0.000 1.100 47 I HN -0.063 nan 8.210 nan 0.000 0.445 48 D N -0.484 120.050 120.400 0.224 0.000 2.656 48 D HA 0.211 4.855 4.640 0.008 0.000 0.303 48 D C -1.895 174.480 176.300 0.125 0.000 1.199 48 D CA -1.925 52.180 54.000 0.175 0.000 0.797 48 D CB 0.761 41.634 40.800 0.121 0.000 1.170 48 D HN -0.004 nan 8.370 nan 0.000 0.509 49 P HA -0.038 nan 4.420 nan 0.000 0.216 49 P C -1.465 175.873 177.300 0.063 0.000 1.150 49 P CA 0.782 63.934 63.100 0.085 0.000 0.837 49 P CB -0.420 31.321 31.700 0.068 0.000 0.786 50 P HA -0.143 nan 4.420 nan 0.000 0.218 50 P C 1.161 178.483 177.300 0.037 0.000 1.146 50 P CA 1.944 65.070 63.100 0.043 0.000 0.813 50 P CB -0.524 31.201 31.700 0.042 0.000 0.778 51 R N -0.574 119.952 120.500 0.044 0.000 2.507 51 R HA 0.284 4.628 4.340 0.008 0.000 0.298 51 R C 0.626 176.948 176.300 0.037 0.000 0.999 51 R CA 0.254 56.374 56.100 0.034 0.000 1.082 51 R CB -0.984 29.334 30.300 0.031 0.000 1.246 51 R HN 0.320 nan 8.270 nan 0.000 0.553 52 E N -1.457 118.770 120.200 0.044 0.000 2.370 52 E HA 0.654 5.009 4.350 0.008 0.000 0.259 52 E C -1.130 175.495 176.600 0.041 0.000 0.947 52 E CA -1.106 55.322 56.400 0.046 0.000 0.809 52 E CB 2.540 32.277 29.700 0.061 0.000 1.300 52 E HN 0.007 nan 8.360 nan 0.000 0.419 53 V N 2.466 122.406 119.914 0.043 0.000 2.347 53 V HA 0.289 4.414 4.120 0.008 0.000 0.280 53 V C -2.313 173.809 176.094 0.047 0.000 1.021 53 V CA -1.928 60.395 62.300 0.039 0.000 0.847 53 V CB 0.905 32.750 31.823 0.035 0.000 0.990 53 V HN 0.542 nan 8.190 nan 0.000 0.444 54 P HA 0.184 nan 4.420 nan 0.000 0.261 54 P C 1.073 178.400 177.300 0.046 0.000 1.173 54 P CA 1.530 64.654 63.100 0.040 0.000 0.760 54 P CB 0.497 32.213 31.700 0.027 0.000 0.783 55 G N 2.678 111.513 108.800 0.058 0.000 2.253 55 G HA2 -0.351 3.614 3.960 0.008 0.000 0.251 55 G HA3 -0.351 3.614 3.960 0.008 0.000 0.251 55 G C 1.211 176.157 174.900 0.077 0.000 0.998 55 G CA 0.521 45.660 45.100 0.065 0.000 0.621 55 G HN 0.684 nan 8.290 nan 0.000 0.524 56 A N 0.682 123.546 122.820 0.074 0.000 1.898 56 A HA 0.439 4.764 4.320 0.008 0.000 0.216 56 A C 2.864 180.493 177.584 0.075 0.000 1.181 56 A CA 2.847 54.925 52.037 0.068 0.000 0.620 56 A CB -0.927 18.106 19.000 0.056 0.000 0.819 56 A HN 1.826 nan 8.150 nan 0.000 0.442 57 A N -0.059 122.823 122.820 0.103 0.000 1.883 57 A HA -0.188 4.137 4.320 0.008 0.000 0.217 57 A C 1.882 179.534 177.584 0.114 0.000 1.186 57 A CA 2.075 54.170 52.037 0.095 0.000 0.624 57 A CB -0.547 18.603 19.000 0.250 0.000 0.822 57 A HN 0.509 nan 8.150 nan 0.000 0.444 58 E N -0.620 119.685 120.200 0.174 0.000 2.110 58 E HA -0.084 4.270 4.350 0.008 0.000 0.193 58 E C 2.108 178.784 176.600 0.127 0.000 0.988 58 E CA 1.647 58.148 56.400 0.169 0.000 0.804 58 E CB -0.580 29.212 29.700 0.153 0.000 0.745 58 E HN 0.585 nan 8.360 nan 0.000 0.458 59 T N 0.684 115.298 114.554 0.101 0.000 2.746 59 T HA -0.116 4.238 4.350 0.008 0.000 0.267 59 T C 1.900 176.658 174.700 0.097 0.000 1.039 59 T CA 1.066 63.220 62.100 0.089 0.000 1.142 59 T CB -0.272 68.639 68.868 0.072 0.000 0.866 59 T HN 0.095 nan 8.240 nan 0.000 0.444 60 I N 0.707 121.325 120.570 0.080 0.000 2.179 60 I HA -0.155 4.020 4.170 0.008 0.000 0.242 60 I C 2.248 178.427 176.117 0.103 0.000 1.088 60 I CA 1.237 62.584 61.300 0.079 0.000 1.357 60 I CB -0.392 37.627 38.000 0.032 0.000 1.051 60 I HN 0.203 nan 8.210 nan 0.000 0.409 61 L N -0.018 121.253 121.223 0.081 0.000 2.046 61 L HA -0.186 4.159 4.340 0.008 0.000 0.208 61 L C 2.755 179.812 176.870 0.311 0.000 1.077 61 L CA 1.326 56.254 54.840 0.147 0.000 0.747 61 L CB -0.606 41.523 42.059 0.116 0.000 0.896 61 L HN 0.175 nan 8.230 nan 0.000 0.432 62 R N -0.232 120.407 120.500 0.232 0.000 2.096 62 R HA -0.170 4.175 4.340 0.008 0.000 0.235 62 R C 2.308 178.743 176.300 0.225 0.000 1.127 62 R CA 1.283 57.513 56.100 0.217 0.000 0.968 62 R CB -0.259 30.131 30.300 0.149 0.000 0.861 62 R HN 0.512 nan 8.270 nan 0.000 0.440 63 Q N 0.455 120.380 119.800 0.208 0.000 2.079 63 Q HA -0.105 4.240 4.340 0.008 0.000 0.200 63 Q C 2.259 178.450 176.000 0.319 0.000 0.974 63 Q CA 1.139 57.100 55.803 0.263 0.000 0.840 63 Q CB -0.077 28.762 28.738 0.168 0.000 0.898 63 Q HN 0.333 nan 8.270 nan 0.000 0.430 64 L N 0.652 122.026 121.223 0.252 0.000 2.042 64 L HA -0.230 4.115 4.340 0.008 0.000 0.210 64 L C 2.195 179.162 176.870 0.162 0.000 1.076 64 L CA 1.359 56.342 54.840 0.237 0.000 0.749 64 L CB -0.393 41.906 42.059 0.400 0.000 0.893 64 L HN 0.273 nan 8.230 nan 0.000 0.432 65 E N -1.064 119.256 120.200 0.199 0.000 2.110 65 E HA -0.271 4.084 4.350 0.008 0.000 0.193 65 E C 2.039 178.657 176.600 0.030 0.000 0.988 65 E CA 1.193 57.599 56.400 0.010 0.000 0.804 65 E CB -0.161 29.644 29.700 0.176 0.000 0.745 65 E HN 0.486 nan 8.360 nan 0.000 0.458 66 H N -0.443 118.657 119.070 0.050 0.000 2.387 66 H HA -0.129 4.432 4.556 0.008 0.000 0.299 66 H C 0.922 176.151 175.328 -0.165 0.000 1.090 66 H CA 1.445 57.479 56.048 -0.023 0.000 1.332 66 H CB -0.006 29.771 29.762 0.025 0.000 1.386 66 H HN 0.179 nan 8.280 nan 0.000 0.516 67 Y N -0.943 119.293 120.300 -0.106 0.000 2.461 67 Y HA 0.195 4.749 4.550 0.008 0.000 0.277 67 Y C 1.778 177.504 175.900 -0.290 0.000 1.182 67 Y CA 0.310 58.286 58.100 -0.206 0.000 1.276 67 Y CB 0.530 38.896 38.460 -0.158 0.000 1.087 67 Y HN 0.436 nan 8.280 nan 0.000 0.519 68 G N 0.533 109.190 108.800 -0.240 0.000 2.143 68 G HA2 -0.285 3.680 3.960 0.008 0.000 0.249 68 G HA3 -0.285 3.680 3.960 0.008 0.000 0.249 68 G C -0.017 174.557 174.900 -0.544 0.000 0.981 68 G CA -0.084 44.812 45.100 -0.341 0.000 0.665 68 G HN 0.289 nan 8.290 nan 0.000 0.528 69 L N 2.763 123.656 121.223 -0.551 0.000 2.397 69 L HA 0.363 4.708 4.340 0.008 0.000 0.263 69 L C 0.289 177.117 176.870 -0.070 0.000 1.136 69 L CA -0.846 53.655 54.840 -0.565 0.000 1.019 69 L CB 0.100 41.881 42.059 -0.463 0.000 1.352 69 L HN 0.132 nan 8.230 nan 0.000 0.420 70 H N 1.380 120.534 119.070 0.140 0.000 2.527 70 H HA 0.160 4.721 4.556 0.008 0.000 0.321 70 H C -0.447 175.129 175.328 0.412 0.000 1.087 70 H CA -0.518 55.577 56.048 0.079 0.000 1.337 70 H CB 0.936 30.638 29.762 -0.100 0.000 1.440 70 H HN 0.499 nan 8.280 nan 0.000 0.490 71 W N 2.203 123.822 121.300 0.531 0.000 2.415 71 W HA 0.402 5.067 4.660 0.008 0.000 0.355 71 W C -0.646 176.016 176.519 0.239 0.000 1.161 71 W CA -0.962 56.630 57.345 0.412 0.000 1.315 71 W CB 0.509 30.003 29.460 0.055 0.000 1.261 71 W HN 0.297 nan 8.180 nan 0.000 0.636 72 D N 0.778 121.410 120.400 0.386 0.000 2.210 72 D HA 0.458 5.103 4.640 0.008 0.000 0.249 72 D C 0.881 177.327 176.300 0.244 0.000 1.062 72 D CA 0.907 55.038 54.000 0.219 0.000 0.891 72 D CB 1.286 42.184 40.800 0.164 0.000 1.186 72 D HN 0.883 nan 8.370 nan 0.000 0.432 73 G N 2.379 111.279 108.800 0.166 0.000 2.645 73 G HA2 -0.205 3.760 3.960 0.008 0.000 0.239 73 G HA3 -0.205 3.760 3.960 0.008 0.000 0.239 73 G C -0.716 174.330 174.900 0.244 0.000 1.331 73 G CA -0.566 44.624 45.100 0.150 0.000 0.890 73 G HN 0.518 nan 8.290 nan 0.000 0.572 74 D N -0.232 120.270 120.400 0.170 0.000 2.264 74 D HA 0.465 5.110 4.640 0.008 0.000 0.249 74 D C 0.802 177.158 176.300 0.094 0.000 1.070 74 D CA -0.312 53.801 54.000 0.188 0.000 0.912 74 D CB 1.599 42.486 40.800 0.146 0.000 1.193 74 D HN 0.420 nan 8.370 nan 0.000 0.427 75 V N 2.218 122.154 119.914 0.037 0.000 2.585 75 V HA -0.019 4.105 4.120 0.008 0.000 0.296 75 V C 0.451 176.456 176.094 -0.149 0.000 1.035 75 V CA -0.250 61.892 62.300 -0.264 0.000 1.084 75 V CB 0.722 32.274 31.823 -0.452 0.000 0.953 75 V HN 0.320 nan 8.190 nan 0.000 0.483 76 L N 5.971 127.044 121.223 -0.249 0.000 2.312 76 L HA 0.510 4.855 4.340 0.008 0.000 0.281 76 L C -1.025 175.688 176.870 -0.263 0.000 1.070 76 L CA 0.114 54.894 54.840 -0.100 0.000 0.805 76 L CB 1.068 43.098 42.059 -0.048 0.000 1.174 76 L HN 0.634 nan 8.230 nan 0.000 0.434 77 W N 4.679 125.930 121.300 -0.083 0.000 2.471 77 W HA 0.435 5.099 4.660 0.007 0.000 0.318 77 W C 0.948 177.426 176.519 -0.069 0.000 1.034 77 W CA -0.389 56.908 57.345 -0.080 0.000 1.224 77 W CB 1.340 30.753 29.460 -0.078 0.000 1.335 77 W HN 0.587 nan 8.180 nan 0.000 0.452 78 Q N 1.234 121.117 119.800 0.138 0.000 2.291 78 Q HA -0.171 4.174 4.340 0.008 0.000 0.206 78 Q C 2.081 178.176 176.000 0.159 0.000 0.976 78 Q CA 1.746 57.653 55.803 0.173 0.000 0.875 78 Q CB -0.040 28.834 28.738 0.227 0.000 0.927 78 Q HN 0.650 nan 8.270 nan 0.000 0.450 79 S N 0.248 116.020 115.700 0.121 0.000 2.469 79 S HA -0.150 4.324 4.470 0.008 0.000 0.238 79 S C 1.426 175.901 174.600 -0.208 0.000 0.998 79 S CA 0.793 58.951 58.200 -0.070 0.000 0.957 79 S CB -0.015 63.184 63.200 -0.002 0.000 0.764 79 S HN 0.373 nan 8.310 nan 0.000 0.514 80 Q N -0.194 119.547 119.800 -0.098 0.000 2.204 80 Q HA 0.322 4.666 4.340 0.008 0.000 0.209 80 Q C 0.653 176.522 176.000 -0.218 0.000 0.861 80 Q CA -0.237 55.479 55.803 -0.145 0.000 0.971 80 Q CB 0.411 29.106 28.738 -0.071 0.000 1.095 80 Q HN 0.306 nan 8.270 nan 0.000 0.486 81 R N -1.180 119.138 120.500 -0.304 0.000 2.549 81 R HA 0.164 4.509 4.340 0.008 0.000 0.344 81 R C 0.708 176.460 176.300 -0.913 0.000 0.979 81 R CA 0.031 55.778 56.100 -0.589 0.000 1.140 81 R CB 0.315 30.228 30.300 -0.646 0.000 1.377 81 R HN 0.455 nan 8.270 nan 0.000 0.541 82 H N 1.138 119.822 119.070 -0.643 0.000 2.456 82 H HA -0.121 4.440 4.556 0.008 0.000 0.296 82 H C 1.330 176.357 175.328 -0.503 0.000 1.079 82 H CA 1.270 56.957 56.048 -0.602 0.000 1.322 82 H CB 0.424 30.128 29.762 -0.098 0.000 1.388 82 H HN 0.259 nan 8.280 nan 0.000 0.538 83 D N 1.156 121.413 120.400 -0.239 0.000 2.123 83 D HA -0.157 4.487 4.640 0.008 0.000 0.196 83 D C 2.193 178.348 176.300 -0.242 0.000 0.992 83 D CA 1.166 55.057 54.000 -0.182 0.000 0.833 83 D CB -0.604 40.111 40.800 -0.142 0.000 0.954 83 D HN 0.332 nan 8.370 nan 0.000 0.455 84 A N -0.109 122.468 122.820 -0.406 0.000 1.930 84 A HA -0.143 4.182 4.320 0.008 0.000 0.217 84 A C 2.075 179.524 177.584 -0.225 0.000 1.175 84 A CA 1.144 52.965 52.037 -0.360 0.000 0.627 84 A CB -1.002 17.690 19.000 -0.513 0.000 0.815 84 A HN 0.257 nan 8.150 nan 0.000 0.443 85 Y N -0.353 119.753 120.300 -0.324 0.000 2.200 85 Y HA -0.101 4.454 4.550 0.007 0.000 0.290 85 Y C 2.426 178.204 175.900 -0.204 0.000 1.137 85 Y CA 1.224 59.090 58.100 -0.391 0.000 1.163 85 Y CB -0.926 36.965 38.460 -0.948 0.000 0.988 85 Y HN 0.319 nan 8.280 nan 0.000 0.518 86 R N 1.219 121.682 120.500 -0.062 0.000 2.081 86 R HA -0.180 4.165 4.340 0.008 0.000 0.235 86 R C 2.119 178.482 176.300 0.105 0.000 1.131 86 R CA 1.973 58.136 56.100 0.106 0.000 0.960 86 R CB -0.664 29.696 30.300 0.101 0.000 0.856 86 R HN 0.525 nan 8.270 nan 0.000 0.436 87 E N -0.642 119.594 120.200 0.059 0.000 2.077 87 E HA -0.187 4.168 4.350 0.008 0.000 0.193 87 E C 1.700 178.406 176.600 0.177 0.000 0.989 87 E CA 1.347 57.804 56.400 0.095 0.000 0.800 87 E CB -0.221 29.500 29.700 0.036 0.000 0.746 87 E HN 0.432 nan 8.360 nan 0.000 0.452 88 A N 1.066 123.989 122.820 0.170 0.000 1.902 88 A HA -0.130 4.195 4.320 0.008 0.000 0.217 88 A C 2.226 180.033 177.584 0.370 0.000 1.181 88 A CA 1.063 53.269 52.037 0.281 0.000 0.623 88 A CB -0.641 18.495 19.000 0.227 0.000 0.818 88 A HN 0.322 nan 8.150 nan 0.000 0.443 89 L N -0.797 120.584 121.223 0.263 0.000 2.046 89 L HA -0.228 4.117 4.340 0.008 0.000 0.208 89 L C 3.117 180.107 176.870 0.201 0.000 1.077 89 L CA 1.136 56.097 54.840 0.202 0.000 0.747 89 L CB -0.558 41.589 42.059 0.145 0.000 0.896 89 L HN 0.461 nan 8.230 nan 0.000 0.432 90 A N -0.765 122.182 122.820 0.212 0.000 1.902 90 A HA -0.278 4.046 4.320 0.008 0.000 0.217 90 A C 1.997 179.719 177.584 0.230 0.000 1.181 90 A CA 1.545 53.705 52.037 0.204 0.000 0.623 90 A CB -1.043 18.062 19.000 0.176 0.000 0.818 90 A HN 0.616 nan 8.150 nan 0.000 0.443 91 W N 0.638 122.000 121.300 0.104 0.000 2.355 91 W HA -0.165 4.501 4.660 0.009 0.000 0.309 91 W C 1.796 178.343 176.519 0.047 0.000 1.206 91 W CA 1.969 59.368 57.345 0.089 0.000 1.284 91 W CB -0.288 29.252 29.460 0.132 0.000 1.145 91 W HN 0.261 nan 8.180 nan 0.000 0.502 92 L N -0.538 120.859 121.223 0.289 0.000 2.042 92 L HA -0.281 4.064 4.340 0.008 0.000 0.210 92 L C 2.549 179.349 176.870 -0.117 0.000 1.076 92 L CA 1.911 56.760 54.840 0.014 0.000 0.749 92 L CB -1.224 40.853 42.059 0.031 0.000 0.893 92 L HN 0.079 nan 8.230 nan 0.000 0.432 93 H N 0.295 119.296 119.070 -0.116 0.000 2.357 93 H HA -0.146 4.414 4.556 0.006 0.000 0.301 93 H C 2.137 177.377 175.328 -0.147 0.000 1.082 93 H CA 1.768 57.735 56.048 -0.134 0.000 1.342 93 H CB 0.133 29.846 29.762 -0.082 0.000 1.389 93 H HN 0.293 nan 8.280 nan 0.000 0.511 94 E N -0.362 119.715 120.200 -0.206 0.000 2.153 94 E HA -0.152 4.203 4.350 0.008 0.000 0.194 94 E C 1.548 177.922 176.600 -0.378 0.000 0.988 94 E CA 0.923 57.160 56.400 -0.272 0.000 0.811 94 E CB 0.150 29.741 29.700 -0.182 0.000 0.746 94 E HN 0.474 nan 8.360 nan 0.000 0.466 95 Q N -0.698 118.790 119.800 -0.519 0.000 2.365 95 Q HA 0.093 4.438 4.340 0.008 0.000 0.203 95 Q C 0.911 176.684 176.000 -0.377 0.000 0.929 95 Q CA 0.687 56.153 55.803 -0.562 0.000 0.948 95 Q CB 1.066 29.190 28.738 -1.022 0.000 1.043 95 Q HN 0.399 nan 8.270 nan 0.000 0.505 96 G N 0.795 109.402 108.800 -0.322 0.000 2.137 96 G HA2 -0.220 3.744 3.960 0.008 0.000 0.237 96 G HA3 -0.220 3.744 3.960 0.008 0.000 0.237 96 G C 0.290 175.086 174.900 -0.173 0.000 1.002 96 G CA 0.112 45.075 45.100 -0.227 0.000 0.702 96 G HN 0.310 nan 8.290 nan 0.000 0.515 97 L N 0.977 122.082 121.223 -0.196 0.000 2.808 97 L HA 0.488 4.833 4.340 0.008 0.000 0.246 97 L C 1.266 178.053 176.870 -0.137 0.000 1.153 97 L CA 0.801 55.541 54.840 -0.167 0.000 0.956 97 L CB -0.139 41.787 42.059 -0.222 0.000 1.270 97 L HN 0.818 nan 8.230 nan 0.000 0.528 98 S N -1.196 114.457 115.700 -0.079 0.000 2.638 98 S HA 0.784 5.259 4.470 0.008 0.000 0.274 98 S C -1.025 173.587 174.600 0.021 0.000 1.157 98 S CA -0.611 57.520 58.200 -0.115 0.000 0.826 98 S CB 2.416 65.509 63.200 -0.179 0.000 1.139 98 S HN 0.105 nan 8.310 nan 0.000 0.474 99 Y N -2.152 118.019 120.300 -0.215 0.000 2.638 99 Y HA 0.740 5.294 4.550 0.007 0.000 0.335 99 Y C -1.888 173.812 175.900 -0.334 0.000 1.155 99 Y CA -1.758 56.194 58.100 -0.248 0.000 1.046 99 Y CB 0.496 38.887 38.460 -0.114 0.000 1.303 99 Y HN 0.694 nan 8.280 nan 0.000 0.460 100 Y N 1.148 121.560 120.300 0.187 0.000 2.327 100 Y HA 0.481 5.036 4.550 0.008 0.000 0.336 100 Y C 0.136 176.179 175.900 0.238 0.000 1.035 100 Y CA -0.608 57.556 58.100 0.107 0.000 1.165 100 Y CB 1.419 39.934 38.460 0.091 0.000 1.181 100 Y HN 0.885 nan 8.280 nan 0.000 0.494 101 C N 3.679 123.133 119.300 0.257 0.000 2.345 101 C HA 0.440 4.904 4.460 0.008 0.000 0.323 101 C C 1.100 176.183 174.990 0.155 0.000 1.276 101 C CA -0.197 58.964 59.018 0.239 0.000 1.543 101 C CB -0.519 27.215 27.740 -0.011 0.000 2.211 101 C HN 1.010 nan 8.230 nan 0.000 0.493 102 T N 1.323 115.988 114.554 0.186 0.000 3.134 102 T HA 0.220 4.575 4.350 0.008 0.000 0.260 102 T C 0.493 175.208 174.700 0.025 0.000 1.027 102 T CA -0.218 61.903 62.100 0.035 0.000 0.913 102 T CB -0.885 67.914 68.868 -0.115 0.000 1.046 102 T HN 0.739 nan 8.240 nan 0.000 0.553 103 C N 4.029 123.368 119.300 0.065 0.000 2.644 103 C HA 0.527 4.992 4.460 0.008 0.000 0.417 103 C C 1.589 176.579 174.990 0.000 0.000 1.304 103 C CA -0.685 58.353 59.018 0.034 0.000 2.035 103 C CB 0.025 27.839 27.740 0.123 0.000 2.673 103 C HN 0.734 nan 8.230 nan 0.000 0.602 104 T N 0.209 114.756 114.554 -0.011 0.000 2.849 104 T HA 0.436 4.791 4.350 0.008 0.000 0.284 104 T C 1.318 176.015 174.700 -0.006 0.000 1.004 104 T CA 0.084 62.175 62.100 -0.015 0.000 1.021 104 T CB 0.713 69.569 68.868 -0.019 0.000 1.013 104 T HN 0.861 nan 8.240 nan 0.000 0.527 105 R N 0.796 121.289 120.500 -0.012 0.000 2.105 105 R HA 0.086 4.430 4.340 0.008 0.000 0.239 105 R C 2.813 179.115 176.300 0.002 0.000 1.135 105 R CA 2.230 58.326 56.100 -0.006 0.000 0.967 105 R CB -1.842 28.450 30.300 -0.014 0.000 0.861 105 R HN 1.010 nan 8.270 nan 0.000 0.442 106 A N 0.793 123.611 122.820 -0.003 0.000 1.902 106 A HA -0.152 4.172 4.320 0.008 0.000 0.217 106 A C 2.367 179.953 177.584 0.002 0.000 1.181 106 A CA 1.734 53.770 52.037 -0.002 0.000 0.623 106 A CB -0.517 18.479 19.000 -0.007 0.000 0.818 106 A HN 0.615 nan 8.150 nan 0.000 0.443 107 R N -0.486 120.015 120.500 0.001 0.000 2.073 107 R HA -0.141 4.204 4.340 0.008 0.000 0.234 107 R C 1.803 178.118 176.300 0.025 0.000 1.134 107 R CA 1.916 58.017 56.100 0.000 0.000 0.952 107 R CB -0.357 29.932 30.300 -0.018 0.000 0.850 107 R HN 0.408 nan 8.270 nan 0.000 0.433 108 I N 1.478 122.079 120.570 0.052 0.000 2.226 108 I HA -0.249 3.925 4.170 0.008 0.000 0.245 108 I C 2.538 178.686 176.117 0.052 0.000 1.100 108 I CA 1.352 62.703 61.300 0.085 0.000 1.374 108 I CB -1.490 36.576 38.000 0.110 0.000 1.057 108 I HN 0.396 nan 8.210 nan 0.000 0.413 109 Q N 0.808 120.627 119.800 0.032 0.000 2.124 109 Q HA -0.214 4.130 4.340 0.008 0.000 0.202 109 Q C 2.351 178.361 176.000 0.018 0.000 0.977 109 Q CA 2.463 58.279 55.803 0.022 0.000 0.850 109 Q CB 0.014 28.759 28.738 0.012 0.000 0.901 109 Q HN 0.607 nan 8.270 nan 0.000 0.429 110 S N 0.310 116.018 115.700 0.014 0.000 2.447 110 S HA -0.125 4.349 4.470 0.008 0.000 0.233 110 S C 1.728 176.334 174.600 0.009 0.000 1.006 110 S CA 0.980 59.185 58.200 0.008 0.000 0.957 110 S CB -0.572 62.630 63.200 0.003 0.000 0.773 110 S HN 0.609 nan 8.310 nan 0.000 0.507 111 I N -3.050 117.529 120.570 0.015 0.000 3.928 111 I HA 0.621 4.795 4.170 0.008 0.000 0.335 111 I C 1.253 177.381 176.117 0.018 0.000 1.325 111 I CA 0.125 61.432 61.300 0.012 0.000 1.107 111 I CB -0.086 37.918 38.000 0.006 0.000 1.014 111 I HN 0.360 nan 8.210 nan 0.000 0.400 112 G N 0.892 109.705 108.800 0.022 0.000 2.168 112 G HA2 -0.080 3.885 3.960 0.008 0.000 0.197 112 G HA3 -0.080 3.885 3.960 0.008 0.000 0.197 112 G C 0.992 175.910 174.900 0.031 0.000 0.997 112 G CA -0.369 44.744 45.100 0.023 0.000 0.658 112 G HN 1.304 nan 8.290 nan 0.000 0.513 113 G N -0.911 107.914 108.800 0.042 0.000 2.195 113 G HA2 -0.213 3.752 3.960 0.008 0.000 0.246 113 G HA3 -0.213 3.752 3.960 0.008 0.000 0.246 113 G C 0.273 175.217 174.900 0.072 0.000 0.984 113 G CA 0.471 45.601 45.100 0.049 0.000 0.633 113 G HN 1.367 nan 8.290 nan 0.000 0.525 114 I N 0.680 121.299 120.570 0.081 0.000 2.378 114 I HA 0.413 4.588 4.170 0.008 0.000 0.291 114 I C 0.417 176.625 176.117 0.152 0.000 0.992 114 I CA -1.392 59.975 61.300 0.112 0.000 1.154 114 I CB 1.245 39.295 38.000 0.083 0.000 1.315 114 I HN 0.076 nan 8.210 nan 0.000 0.448 115 Y N 6.120 126.452 120.300 0.053 0.000 2.578 115 Y HA -0.066 4.487 4.550 0.006 0.000 0.339 115 Y C 1.270 177.210 175.900 0.067 0.000 1.231 115 Y CA -0.154 57.983 58.100 0.062 0.000 1.461 115 Y CB 0.651 39.155 38.460 0.074 0.000 1.323 115 Y HN 0.676 nan 8.280 nan 0.000 0.590 116 D N 1.724 121.791 120.400 -0.554 0.000 2.369 116 D HA 0.124 4.768 4.640 0.008 0.000 0.211 116 D C 1.322 177.352 176.300 -0.450 0.000 1.077 116 D CA 0.527 54.296 54.000 -0.384 0.000 0.842 116 D CB -0.227 40.422 40.800 -0.253 0.000 0.947 116 D HN 0.875 nan 8.370 nan 0.000 0.509 117 G N 1.126 109.458 108.800 -0.779 0.000 2.147 117 G HA2 -0.391 3.574 3.960 0.008 0.000 0.244 117 G HA3 -0.391 3.574 3.960 0.008 0.000 0.244 117 G C 0.845 175.605 174.900 -0.233 0.000 1.005 117 G CA 0.512 45.454 45.100 -0.263 0.000 0.713 117 G HN 0.552 nan 8.290 nan 0.000 0.515 118 H N -0.328 118.468 119.070 -0.457 0.000 2.321 118 H HA -0.179 4.381 4.556 0.005 0.000 0.295 118 H C 2.192 177.492 175.328 -0.046 0.000 1.102 118 H CA 2.183 58.137 56.048 -0.157 0.000 1.266 118 H CB -0.176 29.552 29.762 -0.057 0.000 1.363 118 H HN 0.533 nan 8.280 nan 0.000 0.492 119 C N 1.024 120.478 119.300 0.258 0.000 2.626 119 C HA 0.156 4.620 4.460 0.008 0.000 0.266 119 C C 2.677 177.384 174.990 -0.471 0.000 1.317 119 C CA -0.173 58.889 59.018 0.072 0.000 1.716 119 C CB -1.120 26.901 27.740 0.469 0.000 1.819 119 C HN 0.529 nan 8.230 nan 0.000 0.578 120 R N 1.649 121.690 120.500 -0.765 0.000 2.127 120 R HA -0.122 4.223 4.340 0.008 0.000 0.238 120 R C 1.422 177.207 176.300 -0.859 0.000 1.134 120 R CA 2.086 57.400 56.100 -1.311 0.000 0.975 120 R CB 0.084 29.946 30.300 -0.731 0.000 0.865 120 R HN 0.519 nan 8.270 nan 0.000 0.447 121 V N -2.646 116.882 119.914 -0.644 0.000 3.070 121 V HA 0.243 4.368 4.120 0.008 0.000 0.345 121 V C 0.933 176.604 176.094 -0.705 0.000 1.403 121 V CA -0.211 61.687 62.300 -0.670 0.000 1.155 121 V CB 0.540 32.149 31.823 -0.357 0.000 1.140 121 V HN 0.099 nan 8.190 nan 0.000 0.505 122 L N -0.351 120.481 121.223 -0.652 0.000 2.446 122 L HA 0.336 4.680 4.340 0.008 0.000 0.219 122 L C 1.104 177.732 176.870 -0.403 0.000 1.116 122 L CA 0.437 54.963 54.840 -0.523 0.000 0.844 122 L CB -0.666 40.989 42.059 -0.674 0.000 0.970 122 L HN 0.592 nan 8.230 nan 0.000 0.457 123 H N -1.316 117.636 119.070 -0.197 0.000 2.770 123 H HA -0.166 4.393 4.556 0.005 0.000 0.309 123 H C 0.038 175.412 175.328 0.077 0.000 1.206 123 H CA -0.088 55.948 56.048 -0.020 0.000 1.147 123 H CB -2.038 27.718 29.762 -0.011 0.000 1.422 123 H HN 0.352 nan 8.280 nan 0.000 0.420 124 H N 0.081 119.271 119.070 0.200 0.000 2.852 124 H HA 0.254 4.812 4.556 0.003 0.000 0.362 124 H C 1.427 176.889 175.328 0.224 0.000 1.122 124 H CA 0.824 56.983 56.048 0.184 0.000 1.419 124 H CB 0.545 30.413 29.762 0.176 0.000 1.401 124 H HN 0.559 nan 8.280 nan 0.000 0.609 125 G N 1.119 110.044 108.800 0.209 0.000 2.588 125 G HA2 0.142 4.107 3.960 0.008 0.000 0.281 125 G HA3 0.142 4.107 3.960 0.008 0.000 0.281 125 G C -1.416 173.235 174.900 -0.416 0.000 1.236 125 G CA -1.042 44.040 45.100 -0.031 0.000 0.969 125 G HN 0.425 nan 8.290 nan 0.000 0.504 126 P HA 0.095 nan 4.420 nan 0.000 0.229 126 P C 0.669 177.712 177.300 -0.428 0.000 1.160 126 P CA 1.053 63.496 63.100 -1.095 0.000 0.777 126 P CB -0.596 30.570 31.700 -0.890 0.000 0.814 127 D N 1.292 121.534 120.400 -0.262 0.000 2.479 127 D HA -0.073 4.572 4.640 0.008 0.000 0.257 127 D C 0.546 176.776 176.300 -0.116 0.000 1.230 127 D CA 0.162 54.074 54.000 -0.148 0.000 0.912 127 D CB -1.547 39.189 40.800 -0.106 0.000 1.130 127 D HN 0.294 nan 8.370 nan 0.000 0.515 128 N N -0.400 118.245 118.700 -0.092 0.000 2.738 128 N HA -0.092 4.653 4.740 0.008 0.000 0.249 128 N C -0.159 175.314 175.510 -0.061 0.000 1.047 128 N CA 0.351 53.359 53.050 -0.071 0.000 0.707 128 N CB -0.938 37.510 38.487 -0.065 0.000 0.937 128 N HN 1.105 nan 8.380 nan 0.000 0.545 129 A N -0.190 122.600 122.820 -0.050 0.000 2.469 129 A HA 0.878 5.202 4.320 0.008 0.000 0.299 129 A C -0.208 177.395 177.584 0.031 0.000 1.098 129 A CA 0.095 52.136 52.037 0.007 0.000 0.737 129 A CB 1.710 20.746 19.000 0.061 0.000 1.312 129 A HN 0.441 nan 8.150 nan 0.000 0.414 130 A N 0.106 122.939 122.820 0.022 0.000 2.271 130 A HA 0.668 4.992 4.320 0.008 0.000 0.288 130 A C -0.364 177.248 177.584 0.047 0.000 1.094 130 A CA -0.345 51.687 52.037 -0.008 0.000 0.828 130 A CB 0.448 19.390 19.000 -0.096 0.000 1.091 130 A HN 1.277 nan 8.150 nan 0.000 0.493 131 V N 1.553 121.468 119.914 0.003 0.000 2.417 131 V HA 0.460 4.585 4.120 0.008 0.000 0.291 131 V C 0.167 176.101 176.094 -0.267 0.000 1.024 131 V CA -0.456 61.769 62.300 -0.124 0.000 0.861 131 V CB 1.102 32.892 31.823 -0.056 0.000 0.985 131 V HN 0.910 nan 8.190 nan 0.000 0.436 132 R N 2.954 123.141 120.500 -0.522 0.000 2.711 132 R HA 0.593 4.938 4.340 0.008 0.000 0.284 132 R C -0.790 175.105 176.300 -0.676 0.000 0.968 132 R CA -1.020 54.701 56.100 -0.632 0.000 0.924 132 R CB 2.463 32.258 30.300 -0.842 0.000 1.162 132 R HN 0.607 nan 8.270 nan 0.000 0.465 133 I N 1.374 121.590 120.570 -0.591 0.000 2.634 133 I HA 0.039 4.214 4.170 0.008 0.000 0.284 133 I C 0.201 176.095 176.117 -0.372 0.000 1.124 133 I CA 0.229 61.211 61.300 -0.530 0.000 1.417 133 I CB 0.485 38.021 38.000 -0.774 0.000 1.396 133 I HN 0.416 nan 8.210 nan 0.000 0.571 134 R N 6.537 126.928 120.500 -0.183 0.000 2.369 134 R HA 0.239 4.583 4.340 0.008 0.000 0.310 134 R C -0.538 175.712 176.300 -0.082 0.000 1.141 134 R CA -0.488 55.620 56.100 0.013 0.000 1.116 134 R CB 0.223 30.574 30.300 0.085 0.000 1.135 134 R HN 0.644 nan 8.270 nan 0.000 0.529 135 Q N 1.841 121.587 119.800 -0.091 0.000 2.392 135 Q HA -0.044 4.301 4.340 0.008 0.000 0.262 135 Q C 0.407 176.355 176.000 -0.087 0.000 1.003 135 Q CA 0.539 56.291 55.803 -0.086 0.000 0.888 135 Q CB 1.475 30.187 28.738 -0.042 0.000 1.260 135 Q HN 0.641 nan 8.270 nan 0.000 0.435 136 Q N 0.843 120.585 119.800 -0.097 0.000 2.525 136 Q HA 0.051 4.396 4.340 0.008 0.000 0.203 136 Q C -0.033 175.752 176.000 -0.358 0.000 0.947 136 Q CA 0.712 56.390 55.803 -0.208 0.000 0.881 136 Q CB 0.554 29.218 28.738 -0.122 0.000 1.049 136 Q HN 0.606 nan 8.270 nan 0.000 0.600 137 H N 0.907 119.988 119.070 0.018 0.000 2.716 137 H HA 0.312 4.873 4.556 0.009 0.000 0.260 137 H C -2.422 172.936 175.328 0.050 0.000 1.280 137 H CA -1.717 54.350 56.048 0.032 0.000 1.506 137 H CB 0.844 30.626 29.762 0.032 0.000 1.514 137 H HN 0.118 nan 8.280 nan 0.000 0.502 138 P HA -0.041 nan 4.420 nan 0.000 0.265 138 P C -0.191 177.190 177.300 0.135 0.000 1.193 138 P CA -0.179 63.000 63.100 0.133 0.000 0.765 138 P CB 0.864 32.635 31.700 0.117 0.000 0.823 139 V N 3.079 123.072 119.914 0.131 0.000 2.530 139 V HA 0.149 4.274 4.120 0.008 0.000 0.282 139 V C 1.430 177.589 176.094 0.109 0.000 1.048 139 V CA 0.731 63.101 62.300 0.117 0.000 0.997 139 V CB 0.738 32.629 31.823 0.114 0.000 0.987 139 V HN 0.825 nan 8.190 nan 0.000 0.477 140 T N 0.816 115.434 114.554 0.108 0.000 3.043 140 T HA 0.341 4.695 4.350 0.008 0.000 0.272 140 T C 0.272 175.041 174.700 0.115 0.000 0.990 140 T CA -0.172 61.993 62.100 0.108 0.000 0.897 140 T CB 0.228 69.158 68.868 0.104 0.000 1.111 140 T HN 0.622 nan 8.240 nan 0.000 0.529 141 Q N 0.524 120.388 119.800 0.106 0.000 2.456 141 Q HA 0.712 5.057 4.340 0.008 0.000 0.284 141 Q C -1.644 174.449 176.000 0.155 0.000 1.061 141 Q CA -1.274 54.557 55.803 0.046 0.000 0.799 141 Q CB 2.797 31.484 28.738 -0.085 0.000 1.445 141 Q HN 0.491 nan 8.270 nan 0.000 0.411 142 F N -2.720 117.172 119.950 -0.097 0.000 2.711 142 F HA 0.667 5.198 4.527 0.008 0.000 0.313 142 F C -1.103 174.673 175.800 -0.039 0.000 1.141 142 F CA -0.953 57.013 58.000 -0.057 0.000 0.941 142 F CB 1.456 40.404 39.000 -0.087 0.000 1.349 142 F HN 0.256 nan 8.300 nan 0.000 0.464 143 T N 1.778 116.377 114.554 0.074 0.000 2.771 143 T HA 0.210 4.564 4.350 0.008 0.000 0.291 143 T C -1.222 173.564 174.700 0.144 0.000 0.954 143 T CA -0.237 61.862 62.100 -0.002 0.000 1.045 143 T CB 0.550 69.474 68.868 0.094 0.000 0.917 143 T HN 0.619 nan 8.240 nan 0.000 0.484 144 D N 2.462 122.849 120.400 -0.023 0.000 2.256 144 D HA 0.130 4.775 4.640 0.008 0.000 0.240 144 D C 0.728 177.108 176.300 0.133 0.000 1.062 144 D CA -0.504 53.607 54.000 0.184 0.000 0.832 144 D CB 1.465 42.337 40.800 0.119 0.000 1.135 144 D HN 0.312 nan 8.370 nan 0.000 0.484 145 Q N 2.732 122.637 119.800 0.176 0.000 2.369 145 Q HA -0.074 4.271 4.340 0.008 0.000 0.206 145 Q C 1.477 177.535 176.000 0.097 0.000 0.963 145 Q CA 0.534 56.411 55.803 0.124 0.000 0.894 145 Q CB 0.307 29.126 28.738 0.136 0.000 0.965 145 Q HN 0.522 nan 8.270 nan 0.000 0.475 146 L N -0.073 121.217 121.223 0.111 0.000 2.200 146 L HA 0.069 4.414 4.340 0.008 0.000 0.200 146 L C 1.866 178.766 176.870 0.049 0.000 1.072 146 L CA 1.403 56.290 54.840 0.079 0.000 0.787 146 L CB 0.012 42.136 42.059 0.107 0.000 0.957 146 L HN -0.117 nan 8.230 nan 0.000 0.459 147 R N -0.150 120.383 120.500 0.055 0.000 2.280 147 R HA 0.403 4.748 4.340 0.008 0.000 0.195 147 R C 0.918 177.200 176.300 -0.030 0.000 0.935 147 R CA 0.473 56.582 56.100 0.015 0.000 1.033 147 R CB 0.026 30.338 30.300 0.019 0.000 0.964 147 R HN 0.539 nan 8.270 nan 0.000 0.489 148 G N 1.627 110.405 108.800 -0.036 0.000 2.527 148 G HA2 -0.275 3.689 3.960 0.008 0.000 0.227 148 G HA3 -0.275 3.689 3.960 0.008 0.000 0.227 148 G C -0.321 174.483 174.900 -0.160 0.000 1.291 148 G CA -0.721 44.338 45.100 -0.068 0.000 0.904 148 G HN 0.104 nan 8.290 nan 0.000 0.577 149 I N 1.097 121.562 120.570 -0.175 0.000 2.471 149 I HA 0.366 4.540 4.170 0.008 0.000 0.286 149 I C 0.612 176.488 176.117 -0.401 0.000 1.079 149 I CA 0.010 61.131 61.300 -0.299 0.000 1.398 149 I CB 0.594 38.446 38.000 -0.245 0.000 1.403 149 I HN 0.321 nan 8.210 nan 0.000 0.530 150 I N 6.330 126.541 120.570 -0.599 0.000 2.404 150 I HA 0.242 4.416 4.170 0.008 0.000 0.293 150 I C -0.618 175.241 176.117 -0.430 0.000 0.992 150 I CA -0.681 60.315 61.300 -0.507 0.000 1.149 150 I CB 1.164 38.748 38.000 -0.694 0.000 1.315 150 I HN 0.509 nan 8.210 nan 0.000 0.446 151 H N 4.702 123.717 119.070 -0.092 0.000 2.594 151 H HA 0.554 5.115 4.556 0.008 0.000 0.304 151 H C 0.129 175.463 175.328 0.010 0.000 1.068 151 H CA -0.368 55.666 56.048 -0.022 0.000 1.308 151 H CB 1.152 30.904 29.762 -0.017 0.000 1.409 151 H HN 0.697 nan 8.280 nan 0.000 0.460 152 A N 2.493 125.397 122.820 0.140 0.000 2.287 152 A HA 0.128 4.452 4.320 0.008 0.000 0.273 152 A C 0.206 177.844 177.584 0.089 0.000 1.091 152 A CA -0.717 51.386 52.037 0.110 0.000 0.817 152 A CB 0.309 19.375 19.000 0.111 0.000 1.069 152 A HN 0.790 nan 8.150 nan 0.000 0.492 153 D N 0.487 120.924 120.400 0.061 0.000 2.426 153 D HA -0.021 4.623 4.640 0.008 0.000 0.261 153 D C 0.943 177.276 176.300 0.054 0.000 1.245 153 D CA 0.482 54.511 54.000 0.048 0.000 0.917 153 D CB 0.462 41.282 40.800 0.033 0.000 1.123 153 D HN 0.580 nan 8.370 nan 0.000 0.508 154 E N 3.102 123.335 120.200 0.055 0.000 2.072 154 E HA -0.168 4.186 4.350 0.008 0.000 0.191 154 E C 1.626 178.261 176.600 0.059 0.000 0.985 154 E CA 0.872 57.309 56.400 0.060 0.000 0.801 154 E CB 0.288 30.021 29.700 0.054 0.000 0.750 154 E HN 0.503 nan 8.360 nan 0.000 0.452 155 K N 0.593 121.023 120.400 0.050 0.000 2.057 155 K HA -0.095 4.229 4.320 0.008 0.000 0.207 155 K C 2.242 178.882 176.600 0.067 0.000 1.049 155 K CA 0.871 57.189 56.287 0.053 0.000 0.931 155 K CB -0.083 32.442 32.500 0.042 0.000 0.714 155 K HN 0.090 nan 8.250 nan 0.000 0.440 156 L N 0.365 121.623 121.223 0.058 0.000 2.093 156 L HA -0.151 4.193 4.340 0.008 0.000 0.208 156 L C 2.539 179.454 176.870 0.075 0.000 1.085 156 L CA 0.975 55.851 54.840 0.060 0.000 0.755 156 L CB -0.521 41.557 42.059 0.031 0.000 0.904 156 L HN 0.205 nan 8.230 nan 0.000 0.435 157 A N 0.113 122.976 122.820 0.070 0.000 1.972 157 A HA -0.172 4.153 4.320 0.008 0.000 0.219 157 A C 2.289 179.955 177.584 0.136 0.000 1.169 157 A CA 1.365 53.453 52.037 0.085 0.000 0.635 157 A CB -0.374 18.673 19.000 0.080 0.000 0.810 157 A HN 0.361 nan 8.150 nan 0.000 0.446 158 R N -0.283 120.290 120.500 0.122 0.000 2.317 158 R HA 0.119 4.464 4.340 0.008 0.000 0.208 158 R C 0.442 176.824 176.300 0.136 0.000 0.914 158 R CA -0.113 56.058 56.100 0.118 0.000 1.060 158 R CB 0.121 30.470 30.300 0.082 0.000 1.015 158 R HN 0.627 nan 8.270 nan 0.000 0.498 159 E N 1.828 122.135 120.200 0.178 0.000 2.413 159 E HA -0.071 4.284 4.350 0.008 0.000 0.263 159 E C -0.749 175.974 176.600 0.205 0.000 1.015 159 E CA -0.141 56.383 56.400 0.206 0.000 0.916 159 E CB 0.588 30.426 29.700 0.231 0.000 0.947 159 E HN -0.028 nan 8.360 nan 0.000 0.440 160 D N 5.017 125.513 120.400 0.161 0.000 2.489 160 D HA 0.071 4.716 4.640 0.008 0.000 0.237 160 D C -0.361 175.906 176.300 -0.055 0.000 1.212 160 D CA 0.175 54.182 54.000 0.012 0.000 1.058 160 D CB -0.677 40.243 40.800 0.200 0.000 1.098 160 D HN 0.235 nan 8.370 nan 0.000 0.509 161 F N 0.053 119.996 119.950 -0.012 0.000 2.406 161 F HA 0.319 4.851 4.527 0.009 0.000 0.327 161 F C 0.707 176.439 175.800 -0.112 0.000 1.153 161 F CA -1.239 56.734 58.000 -0.045 0.000 1.218 161 F CB 0.422 39.412 39.000 -0.018 0.000 1.215 161 F HN -0.051 nan 8.300 nan 0.000 0.570 162 I N 3.128 123.771 120.570 0.121 0.000 2.618 162 I HA -0.003 4.172 4.170 0.008 0.000 0.284 162 I C 1.061 177.249 176.117 0.118 0.000 1.146 162 I CA 0.185 61.489 61.300 0.007 0.000 1.425 162 I CB 0.810 38.797 38.000 -0.021 0.000 1.383 162 I HN 0.874 nan 8.210 nan 0.000 0.562 163 I N 2.521 123.108 120.570 0.029 0.000 4.288 163 I HA 0.253 4.428 4.170 0.008 0.000 0.331 163 I C 0.177 176.382 176.117 0.148 0.000 1.322 163 I CA 0.046 61.406 61.300 0.101 0.000 1.149 163 I CB 0.337 38.366 38.000 0.049 0.000 1.112 163 I HN 0.510 nan 8.210 nan 0.000 0.403 164 H N 1.669 120.713 119.070 -0.043 0.000 3.017 164 H HA 0.555 5.116 4.556 0.007 0.000 0.340 164 H C -0.833 174.425 175.328 -0.118 0.000 1.014 164 H CA -0.644 55.346 56.048 -0.096 0.000 1.341 164 H CB 1.480 31.182 29.762 -0.099 0.000 1.739 164 H HN 0.042 nan 8.280 nan 0.000 0.506 165 R N 2.523 122.738 120.500 -0.475 0.000 2.615 165 R HA 0.215 4.559 4.340 0.008 0.000 0.270 165 R C 1.460 177.538 176.300 -0.371 0.000 1.081 165 R CA -0.461 55.438 56.100 -0.336 0.000 1.154 165 R CB 0.809 30.947 30.300 -0.269 0.000 1.063 165 R HN 0.671 nan 8.270 nan 0.000 0.519 166 R N 1.210 121.587 120.500 -0.205 0.000 2.120 166 R HA -0.154 4.191 4.340 0.008 0.000 0.234 166 R C 0.836 177.040 176.300 -0.160 0.000 1.123 166 R CA 2.067 58.079 56.100 -0.147 0.000 0.975 166 R CB -0.037 30.204 30.300 -0.097 0.000 0.866 166 R HN 0.720 nan 8.270 nan 0.000 0.446 167 D N -1.735 118.558 120.400 -0.178 0.000 2.349 167 D HA 0.038 4.683 4.640 0.008 0.000 0.224 167 D C 1.050 177.232 176.300 -0.196 0.000 1.029 167 D CA 0.908 54.818 54.000 -0.150 0.000 0.879 167 D CB 0.307 41.041 40.800 -0.111 0.000 0.906 167 D HN 0.366 nan 8.370 nan 0.000 0.528 168 G N -0.217 108.370 108.800 -0.355 0.000 2.179 168 G HA2 -0.224 3.740 3.960 0.008 0.000 0.220 168 G HA3 -0.224 3.740 3.960 0.008 0.000 0.220 168 G C 0.055 174.603 174.900 -0.586 0.000 0.990 168 G CA 0.041 44.876 45.100 -0.442 0.000 0.646 168 G HN 0.375 nan 8.290 nan 0.000 0.517 169 L N 0.963 121.900 121.223 -0.477 0.000 2.380 169 L HA 0.521 4.865 4.340 0.008 0.000 0.273 169 L C 0.719 177.338 176.870 -0.418 0.000 1.138 169 L CA -0.701 53.943 54.840 -0.327 0.000 0.832 169 L CB 0.364 42.337 42.059 -0.144 0.000 1.124 169 L HN 0.063 nan 8.230 nan 0.000 0.454 170 F N 1.621 121.529 119.950 -0.070 0.000 2.443 170 F HA 0.317 4.849 4.527 0.009 0.000 0.353 170 F C 0.933 176.686 175.800 -0.078 0.000 1.101 170 F CA -0.317 57.678 58.000 -0.009 0.000 1.226 170 F CB 0.759 39.694 39.000 -0.108 0.000 1.140 170 F HN 0.496 nan 8.300 nan 0.000 0.557 171 A N 3.473 126.364 122.820 0.119 0.000 2.388 171 A HA 0.107 4.432 4.320 0.008 0.000 0.257 171 A C 0.732 178.339 177.584 0.039 0.000 1.095 171 A CA -0.429 51.653 52.037 0.075 0.000 0.791 171 A CB -0.148 18.909 19.000 0.096 0.000 1.029 171 A HN 0.936 nan 8.150 nan 0.000 0.489 172 Y N 2.748 123.024 120.300 -0.041 0.000 2.102 172 Y HA -0.343 4.211 4.550 0.007 0.000 0.280 172 Y C 2.027 177.890 175.900 -0.061 0.000 1.178 172 Y CA 2.900 60.963 58.100 -0.061 0.000 1.146 172 Y CB -0.310 38.121 38.460 -0.047 0.000 0.968 172 Y HN 0.903 nan 8.280 nan 0.000 0.504 173 N N -0.387 118.362 118.700 0.082 0.000 2.166 173 N HA -0.205 4.539 4.740 0.008 0.000 0.186 173 N C 1.650 177.149 175.510 -0.019 0.000 1.019 173 N CA 1.009 54.067 53.050 0.015 0.000 0.856 173 N CB -0.264 38.195 38.487 -0.047 0.000 0.993 173 N HN 0.313 nan 8.380 nan 0.000 0.426 174 L N 1.087 122.313 121.223 0.005 0.000 2.005 174 L HA -0.008 4.337 4.340 0.008 0.000 0.207 174 L C 2.159 178.934 176.870 -0.158 0.000 1.072 174 L CA 1.489 56.335 54.840 0.010 0.000 0.744 174 L CB -0.723 41.371 42.059 0.058 0.000 0.895 174 L HN 0.074 nan 8.230 nan 0.000 0.433 175 A N -1.241 121.339 122.820 -0.399 0.000 1.930 175 A HA -0.155 4.169 4.320 0.008 0.000 0.217 175 A C 2.412 179.781 177.584 -0.358 0.000 1.175 175 A CA 1.763 53.409 52.037 -0.653 0.000 0.627 175 A CB -1.244 17.189 19.000 -0.944 0.000 0.815 175 A HN 0.353 nan 8.150 nan 0.000 0.443 176 V N -0.284 119.370 119.914 -0.434 0.000 2.343 176 V HA -0.188 3.936 4.120 0.008 0.000 0.247 176 V C 2.444 178.461 176.094 -0.128 0.000 1.051 176 V CA 2.323 64.419 62.300 -0.339 0.000 1.036 176 V CB -0.285 31.239 31.823 -0.499 0.000 0.654 176 V HN 0.341 nan 8.190 nan 0.000 0.451 177 V N -0.523 119.320 119.914 -0.119 0.000 2.307 177 V HA -0.174 3.951 4.120 0.008 0.000 0.245 177 V C 2.467 178.531 176.094 -0.049 0.000 1.045 177 V CA 1.979 64.172 62.300 -0.178 0.000 1.024 177 V CB -0.370 31.302 31.823 -0.251 0.000 0.651 177 V HN 0.426 nan 8.190 nan 0.000 0.449 178 V N 0.400 120.326 119.914 0.020 0.000 2.332 178 V HA -0.270 3.855 4.120 0.008 0.000 0.248 178 V C 2.244 178.370 176.094 0.054 0.000 1.055 178 V CA 2.318 64.659 62.300 0.069 0.000 1.038 178 V CB -0.649 31.241 31.823 0.112 0.000 0.651 178 V HN 0.566 nan 8.190 nan 0.000 0.450 179 D N -0.578 119.857 120.400 0.059 0.000 2.137 179 D HA -0.101 4.544 4.640 0.008 0.000 0.202 179 D C 1.960 178.297 176.300 0.061 0.000 0.970 179 D CA 0.969 55.015 54.000 0.077 0.000 0.837 179 D CB -0.335 40.498 40.800 0.056 0.000 0.981 179 D HN 0.367 nan 8.370 nan 0.000 0.475 180 D N -0.166 120.252 120.400 0.031 0.000 2.117 180 D HA -0.167 4.478 4.640 0.008 0.000 0.197 180 D C 1.918 178.229 176.300 0.018 0.000 0.987 180 D CA 0.820 54.840 54.000 0.033 0.000 0.829 180 D CB -0.337 40.526 40.800 0.105 0.000 0.961 180 D HN 0.405 nan 8.370 nan 0.000 0.460 181 H N -0.251 118.770 119.070 -0.080 0.000 2.319 181 H HA -0.181 4.380 4.556 0.008 0.000 0.299 181 H C 2.172 177.316 175.328 -0.306 0.000 1.092 181 H CA 1.322 57.201 56.048 -0.283 0.000 1.302 181 H CB -0.454 28.846 29.762 -0.771 0.000 1.373 181 H HN 0.108 nan 8.280 nan 0.000 0.497 182 F N 1.956 121.671 119.950 -0.392 0.000 2.126 182 F HA -0.198 4.334 4.527 0.008 0.000 0.299 182 F C 2.393 178.010 175.800 -0.305 0.000 1.096 182 F CA 1.710 59.495 58.000 -0.358 0.000 1.255 182 F CB -0.305 38.570 39.000 -0.209 0.000 0.997 182 F HN 0.223 nan 8.300 nan 0.000 0.479 183 Q N -0.229 119.408 119.800 -0.271 0.000 2.444 183 Q HA 0.158 4.503 4.340 0.008 0.000 0.206 183 Q C 1.411 177.227 176.000 -0.308 0.000 0.948 183 Q CA 0.525 56.138 55.803 -0.316 0.000 0.946 183 Q CB -0.025 28.628 28.738 -0.141 0.000 1.027 183 Q HN 0.636 nan 8.270 nan 0.000 0.513 184 G N 0.959 109.554 108.800 -0.341 0.000 2.147 184 G HA2 -0.257 3.708 3.960 0.008 0.000 0.244 184 G HA3 -0.257 3.708 3.960 0.008 0.000 0.244 184 G C 0.189 174.955 174.900 -0.223 0.000 1.005 184 G CA 0.016 44.935 45.100 -0.301 0.000 0.713 184 G HN 0.235 nan 8.290 nan 0.000 0.515 185 V N 1.281 121.083 119.914 -0.188 0.000 2.540 185 V HA 0.305 4.429 4.120 0.008 0.000 0.297 185 V C 1.910 177.870 176.094 -0.224 0.000 1.024 185 V CA 1.462 63.651 62.300 -0.186 0.000 1.105 185 V CB 0.994 32.738 31.823 -0.131 0.000 0.938 185 V HN 0.795 nan 8.190 nan 0.000 0.482 186 T N 0.981 115.345 114.554 -0.317 0.000 3.015 186 T HA 0.205 4.559 4.350 0.008 0.000 0.250 186 T C 0.398 174.854 174.700 -0.406 0.000 1.057 186 T CA 0.171 62.064 62.100 -0.345 0.000 1.066 186 T CB 0.344 69.000 68.868 -0.353 0.000 0.959 186 T HN 0.652 nan 8.240 nan 0.000 0.488 187 E N 0.021 119.933 120.200 -0.480 0.000 2.304 187 E HA 0.540 4.894 4.350 0.008 0.000 0.277 187 E C -1.782 174.664 176.600 -0.256 0.000 0.898 187 E CA -0.829 55.346 56.400 -0.375 0.000 0.764 187 E CB 1.938 31.446 29.700 -0.321 0.000 1.216 187 E HN 0.331 nan 8.360 nan 0.000 0.419 188 I N 4.399 124.811 120.570 -0.263 0.000 2.328 188 I HA 0.286 4.461 4.170 0.008 0.000 0.287 188 I C -0.806 175.285 176.117 -0.044 0.000 1.012 188 I CA -0.860 60.356 61.300 -0.139 0.000 1.195 188 I CB 1.579 39.472 38.000 -0.179 0.000 1.350 188 I HN 0.255 nan 8.210 nan 0.000 0.464 189 V N 7.823 127.767 119.914 0.050 0.000 2.334 189 V HA 0.569 4.693 4.120 0.008 0.000 0.281 189 V C 0.091 176.247 176.094 0.104 0.000 1.016 189 V CA -0.463 61.888 62.300 0.084 0.000 0.832 189 V CB 1.066 32.980 31.823 0.152 0.000 0.999 189 V HN 0.852 nan 8.190 nan 0.000 0.439 190 R N 3.139 123.669 120.500 0.049 0.000 2.810 190 R HA 0.794 5.139 4.340 0.008 0.000 0.266 190 R C 0.052 176.447 176.300 0.159 0.000 1.061 190 R CA -0.763 55.408 56.100 0.118 0.000 0.943 190 R CB 1.354 31.730 30.300 0.127 0.000 1.237 190 R HN 0.626 nan 8.270 nan 0.000 0.459 191 G N -0.831 108.088 108.800 0.197 0.000 2.539 191 G HA2 0.388 4.353 3.960 0.008 0.000 0.258 191 G HA3 0.388 4.353 3.960 0.008 0.000 0.258 191 G C 0.703 175.781 174.900 0.297 0.000 1.202 191 G CA -0.304 44.924 45.100 0.213 0.000 0.851 191 G HN 0.718 nan 8.290 nan 0.000 0.556 192 A N 0.579 123.548 122.820 0.249 0.000 2.172 192 A HA -0.033 4.291 4.320 0.008 0.000 0.216 192 A C 1.968 179.619 177.584 0.112 0.000 1.154 192 A CA 1.772 53.931 52.037 0.203 0.000 0.701 192 A CB -0.288 18.808 19.000 0.160 0.000 0.789 192 A HN 0.719 nan 8.150 nan 0.000 0.465 193 D N -0.082 120.384 120.400 0.110 0.000 2.263 193 D HA -0.122 4.522 4.640 0.008 0.000 0.208 193 D C 0.989 177.305 176.300 0.027 0.000 0.971 193 D CA 0.790 54.823 54.000 0.056 0.000 0.867 193 D CB -0.321 40.507 40.800 0.046 0.000 0.929 193 D HN 0.380 nan 8.370 nan 0.000 0.492 194 L N 0.264 121.534 121.223 0.077 0.000 2.653 194 L HA 0.261 4.605 4.340 0.008 0.000 0.231 194 L C 2.148 178.974 176.870 -0.074 0.000 1.153 194 L CA -0.025 54.848 54.840 0.056 0.000 0.933 194 L CB -0.158 42.008 42.059 0.178 0.000 1.175 194 L HN -0.058 nan 8.230 nan 0.000 0.473 195 I N -0.569 119.870 120.570 -0.219 0.000 2.127 195 I HA -0.256 3.919 4.170 0.008 0.000 0.241 195 I C 2.301 178.316 176.117 -0.170 0.000 1.075 195 I CA 1.234 62.313 61.300 -0.370 0.000 1.334 195 I CB -0.003 37.881 38.000 -0.193 0.000 1.040 195 I HN 0.338 nan 8.210 nan 0.000 0.405 196 E N 0.426 120.572 120.200 -0.090 0.000 2.072 196 E HA -0.164 4.191 4.350 0.008 0.000 0.191 196 E C -0.282 176.253 176.600 -0.108 0.000 0.985 196 E CA 1.318 57.683 56.400 -0.059 0.000 0.801 196 E CB -1.522 28.157 29.700 -0.035 0.000 0.750 196 E HN 0.435 nan 8.360 nan 0.000 0.452 197 P HA -0.046 nan 4.420 nan 0.000 0.225 197 P C 1.198 178.382 177.300 -0.194 0.000 1.148 197 P CA 1.112 64.123 63.100 -0.150 0.000 0.779 197 P CB -0.110 31.535 31.700 -0.092 0.000 0.780 198 T N 0.010 114.389 114.554 -0.292 0.000 2.653 198 T HA -0.184 4.171 4.350 0.008 0.000 0.268 198 T C 1.796 176.213 174.700 -0.473 0.000 1.035 198 T CA 2.096 63.867 62.100 -0.549 0.000 1.154 198 T CB -1.175 66.952 68.868 -1.236 0.000 0.862 198 T HN 0.085 nan 8.240 nan 0.000 0.441 199 V N 0.621 120.331 119.914 -0.340 0.000 2.407 199 V HA -0.134 3.991 4.120 0.008 0.000 0.248 199 V C 2.314 178.371 176.094 -0.061 0.000 1.055 199 V CA 1.468 63.681 62.300 -0.146 0.000 1.049 199 V CB -0.828 30.995 31.823 -0.000 0.000 0.662 199 V HN 0.333 nan 8.190 nan 0.000 0.455 200 R N 0.183 120.606 120.500 -0.129 0.000 2.075 200 R HA -0.116 4.229 4.340 0.008 0.000 0.232 200 R C 2.560 178.836 176.300 -0.039 0.000 1.126 200 R CA 2.017 58.010 56.100 -0.178 0.000 0.963 200 R CB -0.432 29.425 30.300 -0.739 0.000 0.858 200 R HN 0.632 nan 8.270 nan 0.000 0.435 201 Q N 0.388 120.161 119.800 -0.045 0.000 2.084 201 Q HA -0.117 4.227 4.340 0.008 0.000 0.202 201 Q C 2.139 178.314 176.000 0.292 0.000 0.978 201 Q CA 1.327 57.198 55.803 0.113 0.000 0.844 201 Q CB -0.095 28.727 28.738 0.140 0.000 0.898 201 Q HN 0.370 nan 8.270 nan 0.000 0.426 202 I N 0.282 120.985 120.570 0.221 0.000 2.226 202 I HA -0.284 3.891 4.170 0.008 0.000 0.245 202 I C 2.223 178.498 176.117 0.264 0.000 1.100 202 I CA 0.877 62.350 61.300 0.288 0.000 1.374 202 I CB -0.265 37.805 38.000 0.117 0.000 1.057 202 I HN 0.109 nan 8.210 nan 0.000 0.413 203 S N 0.837 116.654 115.700 0.194 0.000 2.374 203 S HA -0.201 4.274 4.470 0.008 0.000 0.227 203 S C 1.916 176.610 174.600 0.156 0.000 1.037 203 S CA 1.377 59.687 58.200 0.182 0.000 1.024 203 S CB -0.411 62.917 63.200 0.213 0.000 0.861 203 S HN 0.275 nan 8.310 nan 0.000 0.456 204 L N 0.481 121.813 121.223 0.182 0.000 2.056 204 L HA 0.000 4.345 4.340 0.008 0.000 0.207 204 L C 1.866 178.771 176.870 0.058 0.000 1.078 204 L CA 1.682 56.550 54.840 0.047 0.000 0.749 204 L CB -1.033 41.094 42.059 0.113 0.000 0.901 204 L HN 0.262 nan 8.230 nan 0.000 0.433 205 Y N 0.051 120.466 120.300 0.192 0.000 2.151 205 Y HA -0.319 4.236 4.550 0.008 0.000 0.284 205 Y C 2.729 178.699 175.900 0.117 0.000 1.166 205 Y CA 2.086 60.332 58.100 0.243 0.000 1.163 205 Y CB -0.378 38.248 38.460 0.277 0.000 0.974 205 Y HN 0.362 nan 8.280 nan 0.000 0.511 206 Q N -0.461 119.489 119.800 0.250 0.000 2.119 206 Q HA -0.159 4.185 4.340 0.008 0.000 0.201 206 Q C 2.255 178.290 176.000 0.059 0.000 0.972 206 Q CA 1.427 57.321 55.803 0.152 0.000 0.847 206 Q CB -0.286 28.537 28.738 0.141 0.000 0.903 206 Q HN 0.502 nan 8.270 nan 0.000 0.433 207 L N -0.685 120.520 121.223 -0.030 0.000 2.141 207 L HA -0.128 4.217 4.340 0.008 0.000 0.209 207 L C 1.848 178.634 176.870 -0.140 0.000 1.094 207 L CA 0.759 55.532 54.840 -0.111 0.000 0.763 207 L CB -0.234 41.688 42.059 -0.228 0.000 0.908 207 L HN 0.170 nan 8.230 nan 0.000 0.437 208 F N 0.275 120.029 119.950 -0.328 0.000 2.502 208 F HA 0.098 4.630 4.527 0.008 0.000 0.298 208 F C 1.875 177.247 175.800 -0.712 0.000 1.111 208 F CA 0.782 58.251 58.000 -0.885 0.000 1.445 208 F CB -0.598 37.164 39.000 -2.063 0.000 1.081 208 F HN 0.182 nan 8.300 nan 0.000 0.558 209 G N -0.985 107.753 108.800 -0.103 0.000 2.182 209 G HA2 -0.256 3.709 3.960 0.008 0.000 0.248 209 G HA3 -0.256 3.709 3.960 0.008 0.000 0.248 209 G C -0.283 174.768 174.900 0.250 0.000 1.042 209 G CA -0.343 44.802 45.100 0.074 0.000 0.775 209 G HN 0.129 nan 8.290 nan 0.000 0.501 210 W N -0.117 121.262 121.300 0.132 0.000 2.578 210 W HA 0.680 5.346 4.660 0.009 0.000 0.346 210 W C 0.552 177.182 176.519 0.185 0.000 1.075 210 W CA -2.390 55.035 57.345 0.132 0.000 1.233 210 W CB 1.075 30.567 29.460 0.054 0.000 1.358 210 W HN 0.200 nan 8.180 nan 0.000 0.574 211 K N 1.278 121.892 120.400 0.357 0.000 2.416 211 K HA 0.264 4.589 4.320 0.008 0.000 0.283 211 K C -0.604 175.984 176.600 -0.021 0.000 1.037 211 K CA 0.004 56.378 56.287 0.146 0.000 0.995 211 K CB 0.429 32.974 32.500 0.073 0.000 0.938 211 K HN 0.228 nan 8.250 nan 0.000 0.475 212 V N 8.155 127.999 119.914 -0.118 0.000 2.488 212 V HA 0.206 4.331 4.120 0.008 0.000 0.277 212 V C -1.552 174.346 176.094 -0.325 0.000 1.046 212 V CA -1.389 60.686 62.300 -0.375 0.000 0.986 212 V CB 0.569 32.328 31.823 -0.107 0.000 0.989 212 V HN 0.939 nan 8.190 nan 0.000 0.475 213 P HA 0.267 nan 4.420 nan 0.000 0.275 213 P C -0.781 176.283 177.300 -0.393 0.000 1.266 213 P CA -0.550 62.295 63.100 -0.424 0.000 0.793 213 P CB 0.792 32.179 31.700 -0.520 0.000 1.074 214 D N -0.566 119.642 120.400 -0.320 0.000 2.329 214 D HA 0.288 4.932 4.640 0.008 0.000 0.246 214 D C -0.501 175.569 176.300 -0.385 0.000 1.111 214 D CA 0.577 54.471 54.000 -0.176 0.000 0.941 214 D CB 0.154 40.924 40.800 -0.049 0.000 1.169 214 D HN 0.286 nan 8.370 nan 0.000 0.441 215 Y N -0.261 120.100 120.300 0.101 0.000 2.442 215 Y HA 0.517 5.072 4.550 0.008 0.000 0.344 215 Y C -0.131 175.844 175.900 0.124 0.000 0.976 215 Y CA -0.777 57.386 58.100 0.104 0.000 1.040 215 Y CB 1.683 40.296 38.460 0.254 0.000 1.228 215 Y HN 0.064 nan 8.280 nan 0.000 0.451 216 I N 3.163 123.819 120.570 0.144 0.000 2.478 216 I HA 0.295 4.469 4.170 0.008 0.000 0.287 216 I C -1.255 174.844 176.117 -0.031 0.000 1.042 216 I CA -0.676 60.708 61.300 0.140 0.000 1.067 216 I CB 1.627 39.724 38.000 0.162 0.000 1.233 216 I HN 0.647 nan 8.210 nan 0.000 0.431 217 H N 6.106 125.326 119.070 0.250 0.000 2.581 217 H HA 0.489 5.050 4.556 0.008 0.000 0.308 217 H C -0.548 174.888 175.328 0.181 0.000 1.040 217 H CA -0.437 55.742 56.048 0.218 0.000 1.231 217 H CB 1.030 30.926 29.762 0.223 0.000 1.396 217 H HN 0.350 nan 8.280 nan 0.000 0.467 218 L N 5.175 126.546 121.223 0.245 0.000 2.436 218 L HA 0.275 4.620 4.340 0.008 0.000 0.265 218 L C -1.813 175.197 176.870 0.234 0.000 1.168 218 L CA -2.115 52.861 54.840 0.226 0.000 0.815 218 L CB 0.414 42.602 42.059 0.216 0.000 1.109 218 L HN 0.444 nan 8.230 nan 0.000 0.462 219 P HA -0.003 nan 4.420 nan 0.000 0.267 219 P C -0.736 176.774 177.300 0.351 0.000 1.200 219 P CA -0.314 62.930 63.100 0.240 0.000 0.772 219 P CB 0.803 32.579 31.700 0.127 0.000 0.855 220 L N 2.808 124.200 121.223 0.281 0.000 2.290 220 L HA 0.502 4.847 4.340 0.008 0.000 0.284 220 L C -0.088 176.973 176.870 0.320 0.000 1.078 220 L CA -0.453 54.528 54.840 0.234 0.000 0.815 220 L CB 0.391 42.547 42.059 0.163 0.000 1.162 220 L HN 0.427 nan 8.230 nan 0.000 0.435 221 A N 5.602 128.515 122.820 0.154 0.000 2.309 221 A HA 0.689 5.013 4.320 0.008 0.000 0.290 221 A C -0.381 177.299 177.584 0.161 0.000 1.206 221 A CA 0.062 52.165 52.037 0.110 0.000 0.850 221 A CB -0.061 18.721 19.000 -0.364 0.000 1.118 221 A HN 1.313 nan 8.150 nan 0.000 0.523 222 L N 1.724 123.065 121.223 0.196 0.000 2.365 222 L HA 0.832 5.177 4.340 0.008 0.000 0.273 222 L C 0.681 177.625 176.870 0.122 0.000 1.000 222 L CA -0.313 54.612 54.840 0.143 0.000 0.819 222 L CB -0.470 41.661 42.059 0.120 0.000 1.284 222 L HN 1.818 nan 8.230 nan 0.000 0.418 238 L N 1.755 123.036 121.223 0.097 0.000 2.456 238 L HA 0.279 4.624 4.340 0.008 0.000 0.272 238 L C -1.806 175.161 176.870 0.161 0.000 1.189 238 L CA -1.312 53.598 54.840 0.118 0.000 0.846 238 L CB 0.135 42.217 42.059 0.038 0.000 1.111 238 L HN 0.491 nan 8.230 nan 0.000 0.475 239 P HA 0.041 nan 4.420 nan 0.000 0.266 239 P C 0.332 177.716 177.300 0.140 0.000 1.195 239 P CA 0.129 63.314 63.100 0.142 0.000 0.768 239 P CB 0.584 32.362 31.700 0.129 0.000 0.838 240 K N 2.224 122.654 120.400 0.050 0.000 2.228 240 K HA 0.101 4.426 4.320 0.008 0.000 0.202 240 K C 1.434 178.012 176.600 -0.037 0.000 1.051 240 K CA 1.430 57.685 56.287 -0.052 0.000 0.960 240 K CB -0.974 31.501 32.500 -0.042 0.000 0.743 240 K HN 0.650 nan 8.250 nan 0.000 0.458 241 G N 0.311 109.147 108.800 0.061 0.000 2.928 241 G HA2 0.176 4.141 3.960 0.008 0.000 0.163 241 G HA3 0.176 4.141 3.960 0.008 0.000 0.163 241 G C -0.483 174.498 174.900 0.135 0.000 1.573 241 G CA 0.102 45.257 45.100 0.091 0.000 1.084 241 G HN 0.367 nan 8.290 nan 0.000 0.569 242 D N 1.326 121.759 120.400 0.056 0.000 2.389 242 D HA 0.097 4.742 4.640 0.008 0.000 0.263 242 D C -0.971 175.242 176.300 -0.145 0.000 1.255 242 D CA -1.362 52.622 54.000 -0.026 0.000 0.914 242 D CB 1.477 42.291 40.800 0.024 0.000 1.116 242 D HN -0.020 nan 8.370 nan 0.000 0.502 243 P HA -0.013 nan 4.420 nan 0.000 0.231 243 P C 1.175 178.252 177.300 -0.372 0.000 1.168 243 P CA 0.334 63.108 63.100 -0.544 0.000 0.779 243 P CB 0.548 31.503 31.700 -1.241 0.000 0.844 244 R N 0.912 121.180 120.500 -0.387 0.000 2.080 244 R HA -0.070 4.275 4.340 0.008 0.000 0.236 244 R C -0.295 175.577 176.300 -0.714 0.000 1.137 244 R CA 1.989 57.825 56.100 -0.440 0.000 0.943 244 R CB -2.159 27.970 30.300 -0.285 0.000 0.846 244 R HN 0.306 nan 8.270 nan 0.000 0.431 245 P HA -0.094 nan 4.420 nan 0.000 0.218 245 P C 1.391 178.486 177.300 -0.343 0.000 1.149 245 P CA 1.202 63.749 63.100 -0.920 0.000 0.817 245 P CB -0.024 31.238 31.700 -0.731 0.000 0.785 246 V N 0.068 119.881 119.914 -0.168 0.000 2.358 246 V HA -0.188 3.936 4.120 0.008 0.000 0.246 246 V C 2.766 178.943 176.094 0.138 0.000 1.047 246 V CA 1.383 63.726 62.300 0.072 0.000 1.035 246 V CB -1.253 30.720 31.823 0.251 0.000 0.658 246 V HN 0.017 nan 8.190 nan 0.000 0.452 247 L N -0.545 120.718 121.223 0.067 0.000 2.046 247 L HA -0.166 4.178 4.340 0.008 0.000 0.208 247 L C 2.507 179.382 176.870 0.009 0.000 1.077 247 L CA 1.323 56.186 54.840 0.039 0.000 0.747 247 L CB -0.456 41.599 42.059 -0.006 0.000 0.896 247 L HN 0.259 nan 8.230 nan 0.000 0.432 248 I N 0.164 120.701 120.570 -0.056 0.000 2.226 248 I HA -0.263 3.911 4.170 0.008 0.000 0.245 248 I C 2.836 178.991 176.117 0.063 0.000 1.100 248 I CA 1.634 62.925 61.300 -0.014 0.000 1.374 248 I CB -1.468 36.488 38.000 -0.073 0.000 1.057 248 I HN 0.193 nan 8.210 nan 0.000 0.413 249 A N 0.853 123.722 122.820 0.082 0.000 1.933 249 A HA -0.100 4.225 4.320 0.008 0.000 0.218 249 A C 2.565 180.369 177.584 0.367 0.000 1.175 249 A CA 1.918 54.066 52.037 0.186 0.000 0.628 249 A CB -0.673 18.389 19.000 0.103 0.000 0.814 249 A HN 0.423 nan 8.150 nan 0.000 0.444 250 A N -0.340 122.670 122.820 0.316 0.000 1.930 250 A HA 0.031 4.356 4.320 0.008 0.000 0.217 250 A C 2.148 179.819 177.584 0.145 0.000 1.175 250 A CA 1.345 53.449 52.037 0.112 0.000 0.627 250 A CB -0.543 18.357 19.000 -0.166 0.000 0.815 250 A HN 0.460 nan 8.150 nan 0.000 0.443 251 L N -0.822 120.473 121.223 0.121 0.000 2.046 251 L HA -0.256 4.088 4.340 0.008 0.000 0.208 251 L C 2.900 179.861 176.870 0.151 0.000 1.077 251 L CA 1.884 56.803 54.840 0.131 0.000 0.747 251 L CB -0.519 41.594 42.059 0.090 0.000 0.896 251 L HN 0.587 nan 8.230 nan 0.000 0.432 252 Q N -0.139 119.754 119.800 0.155 0.000 2.096 252 Q HA -0.279 4.066 4.340 0.008 0.000 0.204 252 Q C 2.268 178.369 176.000 0.169 0.000 0.982 252 Q CA 1.963 57.848 55.803 0.138 0.000 0.850 252 Q CB -0.221 28.598 28.738 0.134 0.000 0.901 252 Q HN 0.445 nan 8.270 nan 0.000 0.422 253 F N 0.681 120.695 119.950 0.107 0.000 2.161 253 F HA -0.156 4.375 4.527 0.008 0.000 0.300 253 F C 1.404 177.243 175.800 0.065 0.000 1.089 253 F CA 1.164 59.228 58.000 0.107 0.000 1.282 253 F CB 0.109 39.202 39.000 0.154 0.000 1.010 253 F HN 0.061 nan 8.300 nan 0.000 0.485 254 L N 0.057 121.441 121.223 0.269 0.000 2.645 254 L HA 0.197 4.542 4.340 0.008 0.000 0.235 254 L C 1.576 178.463 176.870 0.029 0.000 1.150 254 L CA 0.568 55.513 54.840 0.176 0.000 0.911 254 L CB -0.956 41.280 42.059 0.295 0.000 1.077 254 L HN 0.449 nan 8.230 nan 0.000 0.438 255 G N -0.614 108.182 108.800 -0.006 0.000 2.153 255 G HA2 -0.233 3.732 3.960 0.008 0.000 0.252 255 G HA3 -0.233 3.732 3.960 0.008 0.000 0.252 255 G C 0.240 175.109 174.900 -0.051 0.000 0.994 255 G CA -0.058 45.010 45.100 -0.053 0.000 0.698 255 G HN 0.354 nan 8.290 nan 0.000 0.521 256 Q N -0.120 119.681 119.800 0.002 0.000 2.205 256 Q HA 0.441 4.786 4.340 0.008 0.000 0.249 256 Q C 0.659 176.672 176.000 0.022 0.000 0.948 256 Q CA -0.582 55.227 55.803 0.008 0.000 0.895 256 Q CB 0.633 29.428 28.738 0.095 0.000 1.249 256 Q HN 0.622 nan 8.270 nan 0.000 0.458 257 Q N 0.334 120.141 119.800 0.013 0.000 2.304 257 Q HA 0.239 4.583 4.340 0.008 0.000 0.301 257 Q C -0.710 175.308 176.000 0.029 0.000 1.063 257 Q CA 0.356 56.167 55.803 0.013 0.000 0.947 257 Q CB 0.374 29.114 28.738 0.003 0.000 1.201 257 Q HN 0.565 nan 8.270 nan 0.000 0.389 258 A N 2.096 124.936 122.820 0.033 0.000 2.483 258 A HA 0.479 4.803 4.320 0.008 0.000 0.308 258 A C -0.099 177.521 177.584 0.060 0.000 1.291 258 A CA -0.500 51.569 52.037 0.052 0.000 0.774 258 A CB 0.440 19.479 19.000 0.064 0.000 1.134 258 A HN 0.758 nan 8.150 nan 0.000 0.471 259 E N 0.936 121.172 120.200 0.061 0.000 2.558 259 E HA 0.363 4.718 4.350 0.008 0.000 0.255 259 E C 1.125 177.806 176.600 0.136 0.000 0.968 259 E CA 0.415 56.861 56.400 0.076 0.000 0.939 259 E CB 0.348 30.078 29.700 0.050 0.000 0.921 259 E HN 1.675 nan 8.360 nan 0.000 0.477 260 A N 2.712 125.548 122.820 0.026 0.000 1.873 260 A HA -0.065 4.260 4.320 0.008 0.000 0.215 260 A C 1.178 178.616 177.584 -0.243 0.000 1.186 260 A CA 1.200 53.148 52.037 -0.148 0.000 0.616 260 A CB -0.094 18.671 19.000 -0.392 0.000 0.823 260 A HN 0.827 nan 8.150 nan 0.000 0.442 261 H N 0.096 119.226 119.070 0.100 0.000 2.483 261 H HA 0.053 4.613 4.556 0.008 0.000 0.224 261 H C 0.824 176.221 175.328 0.116 0.000 1.690 261 H CA -0.544 55.498 56.048 -0.009 0.000 1.217 261 H CB -0.692 29.086 29.762 0.026 0.000 1.619 261 H HN 0.891 nan 8.280 nan 0.000 0.528 262 W N 1.107 122.551 121.300 0.240 0.000 2.421 262 W HA -0.126 4.539 4.660 0.008 0.000 0.270 262 W C 0.301 176.947 176.519 0.212 0.000 1.233 262 W CA 0.081 57.581 57.345 0.259 0.000 1.226 262 W CB -0.407 29.131 29.460 0.130 0.000 1.121 262 W HN 0.254 nan 8.180 nan 0.000 0.579 263 Q N 1.232 120.853 119.800 -0.298 0.000 2.291 263 Q HA -0.132 4.213 4.340 0.008 0.000 0.206 263 Q C 1.227 177.161 176.000 -0.110 0.000 0.976 263 Q CA 1.769 57.407 55.803 -0.275 0.000 0.875 263 Q CB -0.440 27.971 28.738 -0.546 0.000 0.927 263 Q HN 0.208 nan 8.270 nan 0.000 0.450 264 D N -0.984 119.311 120.400 -0.175 0.000 2.340 264 D HA 0.077 4.722 4.640 0.008 0.000 0.220 264 D C -0.549 175.330 176.300 -0.702 0.000 1.039 264 D CA 0.403 54.123 54.000 -0.468 0.000 0.866 264 D CB 0.267 40.643 40.800 -0.707 0.000 0.913 264 D HN 0.116 nan 8.370 nan 0.000 0.523 265 F N 0.007 120.003 119.950 0.077 0.000 2.588 265 F HA 0.271 4.802 4.527 0.008 0.000 0.314 265 F C 0.709 176.558 175.800 0.081 0.000 1.069 265 F CA -1.328 56.718 58.000 0.077 0.000 0.931 265 F CB 1.344 40.399 39.000 0.093 0.000 1.260 265 F HN -0.353 nan 8.300 nan 0.000 0.465 266 S N 0.079 115.922 115.700 0.238 0.000 2.632 266 S HA 0.303 4.778 4.470 0.008 0.000 0.267 266 S C 0.845 175.509 174.600 0.107 0.000 1.276 266 S CA -0.773 57.506 58.200 0.131 0.000 0.998 266 S CB 1.403 64.650 63.200 0.078 0.000 0.953 266 S HN 0.463 nan 8.310 nan 0.000 0.547 267 V N 1.757 121.683 119.914 0.020 0.000 2.317 267 V HA -0.222 3.902 4.120 0.008 0.000 0.251 267 V C 2.614 178.693 176.094 -0.025 0.000 1.065 267 V CA 2.546 64.820 62.300 -0.043 0.000 1.049 267 V CB -1.330 30.409 31.823 -0.140 0.000 0.651 267 V HN 0.904 nan 8.190 nan 0.000 0.450 268 E N -0.360 119.839 120.200 -0.001 0.000 2.077 268 E HA -0.230 4.125 4.350 0.008 0.000 0.193 268 E C 2.295 178.910 176.600 0.025 0.000 0.989 268 E CA 1.277 57.684 56.400 0.013 0.000 0.800 268 E CB -0.267 29.452 29.700 0.031 0.000 0.746 268 E HN 0.664 nan 8.360 nan 0.000 0.452 269 Q N -0.058 119.775 119.800 0.056 0.000 2.079 269 Q HA -0.102 4.243 4.340 0.008 0.000 0.200 269 Q C 2.247 178.235 176.000 -0.019 0.000 0.974 269 Q CA 1.073 56.910 55.803 0.058 0.000 0.840 269 Q CB -0.124 28.721 28.738 0.179 0.000 0.898 269 Q HN 0.331 nan 8.270 nan 0.000 0.430 270 I N 0.534 121.095 120.570 -0.014 0.000 2.226 270 I HA -0.307 3.868 4.170 0.008 0.000 0.245 270 I C 2.124 178.211 176.117 -0.050 0.000 1.100 270 I CA 1.138 62.403 61.300 -0.059 0.000 1.374 270 I CB -0.202 37.793 38.000 -0.008 0.000 1.057 270 I HN 0.207 nan 8.210 nan 0.000 0.413 271 L N -0.179 121.019 121.223 -0.041 0.000 2.056 271 L HA -0.232 4.113 4.340 0.008 0.000 0.207 271 L C 2.641 179.514 176.870 0.005 0.000 1.078 271 L CA 1.364 56.183 54.840 -0.034 0.000 0.749 271 L CB -0.554 41.461 42.059 -0.073 0.000 0.901 271 L HN 0.302 nan 8.230 nan 0.000 0.433 272 Q N -0.671 119.130 119.800 0.003 0.000 2.084 272 Q HA -0.185 4.160 4.340 0.008 0.000 0.202 272 Q C 2.431 178.425 176.000 -0.010 0.000 0.978 272 Q CA 1.858 57.664 55.803 0.005 0.000 0.844 272 Q CB -0.056 28.686 28.738 0.006 0.000 0.898 272 Q HN 0.399 nan 8.270 nan 0.000 0.426 273 S N 0.357 116.038 115.700 -0.031 0.000 2.383 273 S HA -0.107 4.367 4.470 0.008 0.000 0.227 273 S C 1.991 176.587 174.600 -0.007 0.000 1.026 273 S CA 0.859 59.035 58.200 -0.040 0.000 0.981 273 S CB -0.187 62.953 63.200 -0.100 0.000 0.818 273 S HN 0.489 nan 8.310 nan 0.000 0.472 274 A N 1.081 123.904 122.820 0.004 0.000 1.933 274 A HA -0.044 4.281 4.320 0.008 0.000 0.218 274 A C 2.284 179.924 177.584 0.094 0.000 1.175 274 A CA 1.354 53.425 52.037 0.057 0.000 0.628 274 A CB -0.795 18.234 19.000 0.048 0.000 0.814 274 A HN 0.346 nan 8.150 nan 0.000 0.444 275 V N 0.232 120.167 119.914 0.034 0.000 2.295 275 V HA -0.235 3.890 4.120 0.008 0.000 0.246 275 V C 3.188 179.311 176.094 0.048 0.000 1.049 275 V CA 2.672 64.972 62.300 -0.001 0.000 1.024 275 V CB -1.194 30.589 31.823 -0.067 0.000 0.648 275 V HN 0.719 nan 8.190 nan 0.000 0.447 276 K N 0.205 120.622 120.400 0.028 0.000 2.103 276 K HA -0.205 4.119 4.320 0.008 0.000 0.207 276 K C 1.600 178.230 176.600 0.050 0.000 1.048 276 K CA 2.045 58.348 56.287 0.026 0.000 0.930 276 K CB -0.737 31.767 32.500 0.007 0.000 0.716 276 K HN 0.619 nan 8.250 nan 0.000 0.444 277 N N -1.205 117.537 118.700 0.069 0.000 2.230 277 N HA 0.028 4.773 4.740 0.008 0.000 0.202 277 N C -0.440 175.130 175.510 0.099 0.000 1.119 277 N CA -0.459 52.626 53.050 0.058 0.000 0.851 277 N CB 0.053 38.559 38.487 0.031 0.000 0.990 277 N HN 0.673 nan 8.380 nan 0.000 0.497 278 W N 2.447 123.720 121.300 -0.045 0.000 2.322 278 W HA 0.082 4.747 4.660 0.008 0.000 0.328 278 W C -0.758 175.738 176.519 -0.038 0.000 1.395 278 W CA 0.070 57.388 57.345 -0.045 0.000 1.267 278 W CB 0.378 29.800 29.460 -0.063 0.000 1.259 278 W HN -0.161 nan 8.180 nan 0.000 0.560 279 R N 6.877 126.914 120.500 -0.770 0.000 2.467 279 R HA 0.053 4.398 4.340 0.008 0.000 0.299 279 R C 0.858 176.568 176.300 -0.983 0.000 1.120 279 R CA -0.727 54.971 56.100 -0.671 0.000 0.940 279 R CB 1.525 31.618 30.300 -0.345 0.000 1.161 279 R HN 0.521 nan 8.270 nan 0.000 0.506 280 L N 2.889 123.584 121.223 -0.879 0.000 2.079 280 L HA -0.169 4.175 4.340 0.008 0.000 0.210 280 L C 2.159 178.838 176.870 -0.319 0.000 1.081 280 L CA 2.454 56.959 54.840 -0.559 0.000 0.752 280 L CB -0.321 41.666 42.059 -0.119 0.000 0.896 280 L HN 0.718 nan 8.230 nan 0.000 0.433 281 T N -3.274 111.135 114.554 -0.243 0.000 2.977 281 T HA -0.054 4.301 4.350 0.008 0.000 0.271 281 T C 1.730 176.334 174.700 -0.160 0.000 1.105 281 T CA 0.817 62.826 62.100 -0.152 0.000 1.116 281 T CB -0.728 68.074 68.868 -0.111 0.000 0.878 281 T HN 0.382 nan 8.240 nan 0.000 0.509 282 A N 0.948 123.632 122.820 -0.228 0.000 2.169 282 A HA 0.441 4.766 4.320 0.008 0.000 0.212 282 A C 1.097 178.576 177.584 -0.175 0.000 1.153 282 A CA -0.149 51.774 52.037 -0.191 0.000 0.756 282 A CB -0.372 18.503 19.000 -0.209 0.000 0.813 282 A HN 0.429 nan 8.150 nan 0.000 0.471 283 V N 2.220 122.016 119.914 -0.196 0.000 2.585 283 V HA 0.118 4.243 4.120 0.008 0.000 0.296 283 V C -2.149 173.897 176.094 -0.081 0.000 1.035 283 V CA -1.192 61.039 62.300 -0.115 0.000 1.084 283 V CB 0.467 32.258 31.823 -0.054 0.000 0.953 283 V HN 0.258 nan 8.190 nan 0.000 0.483 284 P HA 0.095 nan 4.420 nan 0.000 0.266 284 P C 0.274 177.548 177.300 -0.043 0.000 1.195 284 P CA 0.113 63.157 63.100 -0.093 0.000 0.768 284 P CB 0.490 32.088 31.700 -0.169 0.000 0.838 285 E N -0.091 120.091 120.200 -0.029 0.000 2.463 285 E HA 0.071 4.426 4.350 0.008 0.000 0.193 285 E C -0.112 176.493 176.600 0.009 0.000 1.041 285 E CA -0.023 56.378 56.400 0.002 0.000 0.879 285 E CB 0.192 29.891 29.700 -0.002 0.000 0.997 285 E HN 0.419 nan 8.360 nan 0.000 0.478 286 S N 0.840 116.536 115.700 -0.006 0.000 2.572 286 S HA 0.129 4.603 4.470 0.008 0.000 0.279 286 S C 1.224 175.848 174.600 0.040 0.000 1.341 286 S CA -0.003 58.202 58.200 0.007 0.000 1.043 286 S CB 1.434 64.627 63.200 -0.012 0.000 0.887 286 S HN 0.319 nan 8.310 nan 0.000 0.516 287 A N 2.249 125.099 122.820 0.050 0.000 1.929 287 A HA 0.213 4.538 4.320 0.008 0.000 0.216 287 A C 0.622 178.265 177.584 0.099 0.000 1.176 287 A CA 0.879 52.960 52.037 0.074 0.000 0.628 287 A CB -0.335 18.700 19.000 0.058 0.000 0.816 287 A HN 0.744 nan 8.150 nan 0.000 0.444 288 I N -0.840 119.783 120.570 0.088 0.000 2.619 288 I HA 0.475 4.649 4.170 0.008 0.000 0.292 288 I C -0.866 175.317 176.117 0.111 0.000 1.100 288 I CA -0.719 60.653 61.300 0.119 0.000 1.043 288 I CB 2.449 40.506 38.000 0.095 0.000 1.239 288 I HN -0.073 nan 8.210 nan 0.000 0.420 289 V N 0.000 120.025 119.914 0.185 0.000 2.409 289 V HA 0.000 4.125 4.120 0.008 0.000 0.244 289 V CA 0.000 62.395 62.300 0.158 0.000 1.235 289 V CB 0.000 31.830 31.823 0.011 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556