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 2bdi_1_L DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 17 I N 4.632 125.219 120.570 0.029 0.000 2.321 17 I HA 0.322 4.492 4.170 0.001 0.000 0.291 17 I C 0.716 176.847 176.117 0.023 0.000 0.998 17 I CA -0.229 61.087 61.300 0.027 0.000 1.227 17 I CB 0.539 38.558 38.000 0.032 0.000 1.368 17 I HN 0.710 nan 8.210 nan 0.000 0.466 18 N N 3.211 121.922 118.700 0.018 0.000 2.758 18 N HA -0.146 4.595 4.740 0.001 0.000 0.248 18 N C 0.339 175.856 175.510 0.012 0.000 1.076 18 N CA 0.663 53.723 53.050 0.015 0.000 0.696 18 N CB -0.610 37.888 38.487 0.018 0.000 0.979 18 N HN 0.926 nan 8.380 nan 0.000 0.550 19 G N -0.472 108.332 108.800 0.006 0.000 3.107 19 G HA2 0.754 4.714 3.960 0.001 0.000 0.232 19 G HA3 0.754 4.714 3.960 0.001 0.000 0.232 19 G C -0.804 174.093 174.900 -0.006 0.000 1.339 19 G CA -0.362 44.738 45.100 -0.001 0.000 1.033 19 G HN 0.170 nan 8.290 nan 0.000 0.567 20 E N -0.887 119.305 120.200 -0.014 0.000 2.449 20 E HA 0.269 4.620 4.350 0.001 0.000 0.278 20 E C -1.628 174.958 176.600 -0.024 0.000 0.992 20 E CA -0.866 55.527 56.400 -0.012 0.000 0.807 20 E CB 1.936 31.635 29.700 -0.002 0.000 1.350 20 E HN 0.315 nan 8.360 nan 0.000 0.462 21 D N 0.970 121.364 120.400 -0.010 0.000 2.493 21 D HA 0.021 4.661 4.640 0.001 0.000 0.240 21 D C -0.391 175.922 176.300 0.021 0.000 1.142 21 D CA 0.230 54.230 54.000 -0.000 0.000 0.872 21 D CB 0.227 41.057 40.800 0.050 0.000 1.173 21 D HN 0.267 nan 8.370 nan 0.000 0.467 22 c N 1.726 120.343 118.600 0.028 0.000 2.657 22 c HA 0.177 4.748 4.570 0.001 0.000 0.404 22 c C 1.271 175.396 174.090 0.058 0.000 1.291 22 c CA -0.648 55.698 56.329 0.028 0.000 2.218 22 c CB 0.545 43.044 42.510 -0.020 0.000 2.687 22 c HN 0.565 nan 8.230 nan 0.000 0.634 23 S N 3.283 118.971 115.700 -0.020 0.000 2.481 23 S HA 0.128 4.598 4.470 0.001 0.000 0.282 23 S C -2.301 172.197 174.600 -0.169 0.000 1.243 23 S CA -0.807 57.350 58.200 -0.072 0.000 1.078 23 S CB -0.104 63.067 63.200 -0.049 0.000 0.916 23 S HN 0.533 nan 8.310 nan 0.000 0.495 24 P HA -0.081 nan 4.420 nan 0.000 0.257 24 P C -0.055 177.053 177.300 -0.320 0.000 1.153 24 P CA 0.916 63.562 63.100 -0.758 0.000 0.762 24 P CB -0.074 31.227 31.700 -0.665 0.000 0.743 25 H N 0.310 119.292 119.070 -0.146 0.000 2.992 25 H HA -0.143 4.413 4.556 0.001 0.000 0.266 25 H C 1.005 176.223 175.328 -0.185 0.000 1.200 25 H CA 1.067 57.035 56.048 -0.134 0.000 1.135 25 H CB -2.083 27.609 29.762 -0.117 0.000 1.282 25 H HN 0.546 nan 8.280 nan 0.000 0.351 26 S N -0.154 115.470 115.700 -0.127 0.000 2.522 26 S HA -0.031 4.440 4.470 0.001 0.000 0.227 26 S C 0.966 175.374 174.600 -0.320 0.000 0.986 26 S CA 0.472 58.584 58.200 -0.147 0.000 0.929 26 S CB 0.358 63.509 63.200 -0.082 0.000 0.769 26 S HN 0.349 nan 8.310 nan 0.000 0.529 27 Q N 1.077 120.579 119.800 -0.497 0.000 2.965 27 Q HA 0.286 4.626 4.340 0.001 0.000 0.288 27 Q C -2.371 172.939 176.000 -1.150 0.000 0.974 27 Q CA -1.707 53.452 55.803 -1.074 0.000 0.849 27 Q CB 1.062 29.482 28.738 -0.530 0.000 1.280 27 Q HN 0.332 nan 8.270 nan 0.000 0.441 28 P HA -0.129 nan 4.420 nan 0.000 0.226 28 P C 0.409 177.513 177.300 -0.327 0.000 1.146 28 P CA 0.967 63.779 63.100 -0.479 0.000 0.773 28 P CB -0.074 31.460 31.700 -0.276 0.000 0.772 29 W N -0.587 120.743 121.300 0.050 0.000 3.197 29 W HA 0.385 5.046 4.660 0.001 0.000 0.274 29 W C 0.675 177.233 176.519 0.065 0.000 1.297 29 W CA -0.689 56.687 57.345 0.052 0.000 1.662 29 W CB -1.545 27.938 29.460 0.038 0.000 1.106 29 W HN -0.133 nan 8.180 nan 0.000 0.663 30 Q N 2.502 122.293 119.800 -0.015 0.000 2.289 30 Q HA 0.421 4.762 4.340 0.001 0.000 0.273 30 Q C -0.441 175.667 176.000 0.180 0.000 1.029 30 Q CA 0.373 56.256 55.803 0.133 0.000 0.896 30 Q CB 0.843 29.580 28.738 -0.001 0.000 1.182 30 Q HN 0.247 nan 8.270 nan 0.000 0.385 31 A N 3.374 126.315 122.820 0.201 0.000 2.318 31 A HA 0.806 5.126 4.320 0.001 0.000 0.317 31 A C -0.965 176.698 177.584 0.131 0.000 1.159 31 A CA -0.254 51.865 52.037 0.136 0.000 0.799 31 A CB 1.222 20.268 19.000 0.077 0.000 1.194 31 A HN 0.838 nan 8.150 nan 0.000 0.479 32 A N 2.050 124.883 122.820 0.021 0.000 2.301 32 A HA 0.689 5.010 4.320 0.001 0.000 0.312 32 A C -0.914 176.533 177.584 -0.229 0.000 1.182 32 A CA -0.349 51.589 52.037 -0.164 0.000 0.826 32 A CB 0.310 18.976 19.000 -0.557 0.000 1.134 32 A HN 0.733 nan 8.150 nan 0.000 0.501 33 L N 3.106 124.114 121.223 -0.358 0.000 2.294 33 L HA 0.485 4.825 4.340 0.001 0.000 0.283 33 L C -0.004 176.512 176.870 -0.589 0.000 1.015 33 L CA -0.222 54.328 54.840 -0.484 0.000 0.831 33 L CB 1.384 42.993 42.059 -0.751 0.000 1.217 33 L HN 0.582 nan 8.230 nan 0.000 0.420 34 V N 1.250 121.056 119.914 -0.180 0.000 2.667 34 V HA 0.696 4.816 4.120 0.001 0.000 0.308 34 V C 0.246 176.508 176.094 0.279 0.000 1.048 34 V CA -0.721 61.590 62.300 0.020 0.000 0.928 34 V CB 2.113 33.909 31.823 -0.046 0.000 1.004 34 V HN 0.618 nan 8.190 nan 0.000 0.444 35 M N 0.925 120.730 119.600 0.343 0.000 2.330 35 M HA 0.458 4.938 4.480 0.001 0.000 0.218 35 M C 1.546 177.898 176.300 0.088 0.000 0.801 35 M CA -0.355 55.069 55.300 0.206 0.000 1.764 35 M CB 0.337 32.992 32.600 0.091 0.000 1.138 35 M HN 0.887 nan 8.290 nan 0.000 0.873 36 E N 1.404 121.626 120.200 0.036 0.000 2.119 36 E HA -0.244 4.106 4.350 0.001 0.000 0.221 36 E C 0.511 177.122 176.600 0.018 0.000 1.062 36 E CA 2.312 58.721 56.400 0.015 0.000 0.894 36 E CB -0.229 29.472 29.700 0.003 0.000 0.785 36 E HN 0.580 nan 8.360 nan 0.000 0.472 37 N N -1.426 117.288 118.700 0.025 0.000 2.127 37 N HA 0.154 4.894 4.740 0.001 0.000 0.229 37 N C -0.920 174.595 175.510 0.008 0.000 1.374 37 N CA -0.058 52.998 53.050 0.009 0.000 0.763 37 N CB 1.295 39.782 38.487 0.001 0.000 1.269 37 N HN 0.049 nan 8.380 nan 0.000 0.516 41 F N 1.594 121.555 119.950 0.018 0.000 2.831 41 F HA 0.663 5.191 4.527 0.001 0.000 0.334 41 F C 0.157 175.998 175.800 0.068 0.000 1.071 41 F CA -0.367 57.664 58.000 0.050 0.000 1.172 41 F CB 0.304 39.335 39.000 0.052 0.000 1.054 41 F HN 0.348 nan 8.300 nan 0.000 0.572 42 c N -0.547 117.758 118.600 -0.492 0.000 3.272 42 c HA 0.740 5.310 4.570 0.001 0.000 0.363 42 c C -0.584 173.369 174.090 -0.228 0.000 1.514 42 c CA -0.482 55.688 56.329 -0.264 0.000 1.185 42 c CB 1.440 43.802 42.510 -0.248 0.000 1.716 42 c HN 0.387 nan 8.230 nan 0.000 0.440 43 S N -1.098 114.551 115.700 -0.084 0.000 2.697 43 S HA 0.958 5.429 4.470 0.001 0.000 0.289 43 S C -0.378 174.219 174.600 -0.005 0.000 1.149 43 S CA -0.082 58.132 58.200 0.022 0.000 0.850 43 S CB 2.054 65.345 63.200 0.153 0.000 1.151 43 S HN 1.329 nan 8.310 nan 0.000 0.491 44 G N -0.304 108.525 108.800 0.048 0.000 2.682 44 G HA2 0.634 4.594 3.960 0.001 0.000 0.290 44 G HA3 0.634 4.594 3.960 0.001 0.000 0.290 44 G C -2.067 172.905 174.900 0.119 0.000 1.425 44 G CA -0.473 44.654 45.100 0.043 0.000 0.807 44 G HN 0.635 nan 8.290 nan 0.000 0.482 45 V N 0.640 120.629 119.914 0.126 0.000 2.531 45 V HA 0.374 4.494 4.120 0.001 0.000 0.301 45 V C -0.486 175.716 176.094 0.180 0.000 1.034 45 V CA -0.726 61.686 62.300 0.187 0.000 0.865 45 V CB 1.616 33.526 31.823 0.145 0.000 0.995 45 V HN 0.692 nan 8.190 nan 0.000 0.424 46 L N 6.807 128.166 121.223 0.227 0.000 2.515 46 L HA 0.197 4.537 4.340 0.001 0.000 0.281 46 L C 0.948 177.943 176.870 0.209 0.000 1.131 46 L CA 0.671 55.638 54.840 0.210 0.000 0.905 46 L CB 1.001 43.182 42.059 0.203 0.000 1.246 46 L HN 0.651 nan 8.230 nan 0.000 0.463 47 V N 1.783 121.819 119.914 0.204 0.000 3.621 47 V HA 0.376 4.497 4.120 0.001 0.000 0.285 47 V C 0.347 176.587 176.094 0.243 0.000 1.346 47 V CA -0.021 62.380 62.300 0.169 0.000 1.104 47 V CB -0.981 30.912 31.823 0.117 0.000 0.913 47 V HN 0.865 nan 8.190 nan 0.000 0.432 48 H N -0.775 118.387 119.070 0.153 0.000 3.005 48 H HA 0.287 4.843 4.556 0.001 0.000 0.311 48 H C -3.061 172.372 175.328 0.175 0.000 1.366 48 H CA -0.551 55.601 56.048 0.172 0.000 1.210 48 H CB 1.882 31.788 29.762 0.239 0.000 1.894 48 H HN -0.192 nan 8.280 nan 0.000 0.520 49 P HA -0.100 nan 4.420 nan 0.000 0.216 49 P C 0.650 178.097 177.300 0.244 0.000 1.150 49 P CA 1.545 64.694 63.100 0.083 0.000 0.843 49 P CB 0.301 31.934 31.700 -0.112 0.000 0.787 50 Q N -2.483 117.639 119.800 0.536 0.000 2.157 50 Q HA 0.135 4.476 4.340 0.001 0.000 0.229 50 Q C -1.140 174.704 176.000 -0.259 0.000 0.827 50 Q CA -0.215 55.617 55.803 0.047 0.000 1.055 50 Q CB 0.254 28.921 28.738 -0.118 0.000 1.157 50 Q HN 0.187 nan 8.270 nan 0.000 0.482 51 W N -0.249 121.111 121.300 0.101 0.000 3.042 51 W HA 0.464 5.125 4.660 0.000 0.000 0.337 51 W C -1.077 175.462 176.519 0.033 0.000 1.086 51 W CA -0.735 56.610 57.345 -0.000 0.000 1.236 51 W CB 1.579 30.978 29.460 -0.101 0.000 1.381 51 W HN -0.309 nan 8.180 nan 0.000 0.472 52 V N 5.101 125.177 119.914 0.269 0.000 2.384 52 V HA 0.341 4.462 4.120 0.001 0.000 0.287 52 V C -0.479 175.690 176.094 0.125 0.000 1.020 52 V CA -0.905 61.484 62.300 0.148 0.000 0.850 52 V CB 1.219 33.068 31.823 0.043 0.000 0.987 52 V HN 0.360 nan 8.190 nan 0.000 0.436 53 L N 5.128 126.420 121.223 0.115 0.000 2.350 53 L HA 0.765 5.106 4.340 0.001 0.000 0.275 53 L C 0.168 177.070 176.870 0.053 0.000 1.099 53 L CA 1.188 56.084 54.840 0.092 0.000 0.808 53 L CB 1.435 43.554 42.059 0.099 0.000 1.149 53 L HN 0.804 nan 8.230 nan 0.000 0.442 54 S N 2.595 118.314 115.700 0.032 0.000 2.703 54 S HA 0.848 5.319 4.470 0.001 0.000 0.273 54 S C -1.430 173.147 174.600 -0.039 0.000 1.178 54 S CA -0.199 57.992 58.200 -0.016 0.000 0.838 54 S CB 0.782 63.936 63.200 -0.076 0.000 1.178 54 S HN 1.003 nan 8.310 nan 0.000 0.494 55 A N 1.030 123.790 122.820 -0.100 0.000 2.328 55 A HA 0.715 5.036 4.320 0.001 0.000 0.284 55 A C 1.306 178.777 177.584 -0.189 0.000 1.160 55 A CA 0.228 52.172 52.037 -0.155 0.000 0.818 55 A CB 0.252 19.073 19.000 -0.299 0.000 1.087 55 A HN 1.507 nan 8.150 nan 0.000 0.504 56 A N 1.742 124.415 122.820 -0.246 0.000 1.986 56 A HA -0.202 4.118 4.320 0.001 0.000 0.220 56 A C 1.634 179.005 177.584 -0.356 0.000 1.171 56 A CA 1.822 53.589 52.037 -0.451 0.000 0.640 56 A CB -0.975 17.362 19.000 -1.105 0.000 0.811 56 A HN 1.098 nan 8.150 nan 0.000 0.451 57 H N -2.548 116.377 119.070 -0.241 0.000 2.612 57 H HA 0.158 4.715 4.556 0.001 0.000 0.285 57 H C 0.685 176.100 175.328 0.144 0.000 1.066 57 H CA 0.728 56.789 56.048 0.022 0.000 1.180 57 H CB -0.609 29.243 29.762 0.151 0.000 1.312 57 H HN 0.382 nan 8.280 nan 0.000 0.606 58 c N 0.241 118.874 118.600 0.054 0.000 3.183 58 c HA 0.168 4.739 4.570 0.001 0.000 0.285 58 c C 0.868 175.203 174.090 0.409 0.000 1.313 58 c CA -0.741 55.721 56.329 0.222 0.000 1.711 58 c CB -1.413 41.160 42.510 0.106 0.000 2.135 58 c HN 0.613 nan 8.230 nan 0.000 0.651 59 F N 3.174 123.245 119.950 0.200 0.000 2.635 59 F HA 0.135 4.662 4.527 0.001 0.000 0.379 59 F C 0.490 176.410 175.800 0.200 0.000 1.094 59 F CA 1.432 59.600 58.000 0.280 0.000 1.300 59 F CB 0.515 39.600 39.000 0.141 0.000 1.035 59 F HN 0.263 nan 8.300 nan 0.000 0.581 60 Q N 4.085 123.396 119.800 -0.815 0.000 2.615 60 Q HA 0.217 4.557 4.340 0.001 0.000 0.298 60 Q C -0.073 175.148 176.000 -1.298 0.000 1.023 60 Q CA -0.829 54.478 55.803 -0.827 0.000 0.768 60 Q CB 1.392 29.722 28.738 -0.679 0.000 1.500 60 Q HN 0.633 nan 8.270 nan 0.000 0.441 61 N N 0.121 118.425 118.700 -0.660 0.000 2.395 61 N HA -0.002 4.738 4.740 0.001 0.000 0.175 61 N C 0.107 175.311 175.510 -0.510 0.000 1.029 61 N CA 0.661 53.445 53.050 -0.443 0.000 0.897 61 N CB 0.550 38.935 38.487 -0.169 0.000 0.991 61 N HN 0.561 nan 8.380 nan 0.000 0.441 62 S N -0.655 114.682 115.700 -0.605 0.000 2.533 62 S HA 0.577 5.047 4.470 0.001 0.000 0.271 62 S C -1.397 172.900 174.600 -0.505 0.000 1.143 62 S CA -0.898 57.020 58.200 -0.470 0.000 0.891 62 S CB 1.081 64.156 63.200 -0.209 0.000 1.105 62 S HN 0.069 nan 8.310 nan 0.000 0.468 63 Y N 0.266 120.539 120.300 -0.046 0.000 2.549 63 Y HA 0.681 5.231 4.550 0.001 0.000 0.339 63 Y C 0.439 176.338 175.900 -0.001 0.000 1.053 63 Y CA -1.050 57.056 58.100 0.010 0.000 1.105 63 Y CB 2.208 40.672 38.460 0.006 0.000 1.258 63 Y HN 0.677 nan 8.280 nan 0.000 0.478 64 T N 3.137 117.800 114.554 0.183 0.000 3.155 64 T HA 0.458 4.809 4.350 0.001 0.000 0.384 64 T C -0.307 174.415 174.700 0.037 0.000 1.351 64 T CA -0.418 61.729 62.100 0.078 0.000 1.198 64 T CB -0.608 68.290 68.868 0.050 0.000 1.106 64 T HN 0.346 nan 8.240 nan 0.000 0.564 65 I N 2.125 122.709 120.570 0.024 0.000 2.441 65 I HA 0.458 4.629 4.170 0.001 0.000 0.287 65 I C 1.047 177.143 176.117 -0.035 0.000 1.049 65 I CA -0.267 61.019 61.300 -0.024 0.000 1.381 65 I CB 0.924 38.910 38.000 -0.023 0.000 1.409 65 I HN 0.570 nan 8.210 nan 0.000 0.523 66 G N 7.194 115.955 108.800 -0.064 0.000 2.437 66 G HA2 0.645 4.605 3.960 0.001 0.000 0.315 66 G HA3 0.645 4.605 3.960 0.001 0.000 0.315 66 G C -0.574 174.318 174.900 -0.013 0.000 1.210 66 G CA -0.419 44.646 45.100 -0.059 0.000 0.943 66 G HN 0.406 nan 8.290 nan 0.000 0.471 70 L N -0.578 120.756 121.223 0.186 0.000 2.469 70 L HA 0.706 5.046 4.340 0.001 0.000 0.253 70 L C 1.199 178.217 176.870 0.246 0.000 1.143 70 L CA -0.628 54.333 54.840 0.202 0.000 0.804 70 L CB 1.337 43.466 42.059 0.117 0.000 1.214 70 L HN 0.253 nan 8.230 nan 0.000 0.476 71 H N -1.520 117.627 119.070 0.129 0.000 2.612 71 H HA 0.153 4.710 4.556 0.001 0.000 0.193 71 H C 0.097 175.584 175.328 0.265 0.000 0.875 71 H CA 0.433 56.519 56.048 0.063 0.000 0.923 71 H CB 0.537 30.148 29.762 -0.252 0.000 1.170 71 H HN 0.575 nan 8.280 nan 0.000 0.459 72 S N 1.003 116.803 115.700 0.167 0.000 2.578 72 S HA 0.382 4.852 4.470 0.001 0.000 0.301 72 S C -0.181 174.417 174.600 -0.004 0.000 1.091 72 S CA -0.939 57.321 58.200 0.101 0.000 1.032 72 S CB 1.503 64.754 63.200 0.087 0.000 1.064 72 S HN 0.288 nan 8.310 nan 0.000 0.508 73 L N 2.359 123.500 121.223 -0.135 0.000 2.505 73 L HA 0.308 4.649 4.340 0.001 0.000 0.275 73 L C 1.076 177.858 176.870 -0.147 0.000 1.264 73 L CA 0.079 54.749 54.840 -0.284 0.000 1.148 73 L CB -0.916 40.946 42.059 -0.327 0.000 1.377 73 L HN 1.033 nan 8.230 nan 0.000 0.442 74 A N 1.523 124.320 122.820 -0.038 0.000 1.704 74 A HA 0.020 4.340 4.320 0.001 0.000 0.205 74 A C 0.968 178.554 177.584 0.003 0.000 1.837 74 A CA -0.119 51.906 52.037 -0.020 0.000 1.364 74 A CB 0.290 19.270 19.000 -0.034 0.000 1.377 74 A HN 0.592 nan 8.150 nan 0.000 0.390 75 D N 0.525 120.924 120.400 -0.001 0.000 3.008 75 D HA 0.138 4.778 4.640 0.001 0.000 0.242 75 D C 0.252 176.561 176.300 0.015 0.000 1.222 75 D CA 0.226 54.229 54.000 0.006 0.000 0.883 75 D CB 0.219 41.019 40.800 -0.000 0.000 1.110 75 D HN 0.568 nan 8.370 nan 0.000 0.455 76 Q N -0.444 119.372 119.800 0.027 0.000 1.921 76 Q HA 0.062 4.402 4.340 0.001 0.000 0.192 76 Q C -0.579 175.459 176.000 0.063 0.000 0.755 76 Q CA -0.168 55.658 55.803 0.039 0.000 0.904 76 Q CB 1.256 30.018 28.738 0.041 0.000 1.222 76 Q HN 0.146 nan 8.270 nan 0.000 0.417 77 E N 1.089 121.330 120.200 0.069 0.000 2.185 77 E HA 0.252 4.602 4.350 0.001 0.000 0.261 77 E C -2.225 174.417 176.600 0.070 0.000 0.879 77 E CA -1.736 54.730 56.400 0.111 0.000 0.756 77 E CB 2.123 31.918 29.700 0.159 0.000 1.152 77 E HN -0.074 nan 8.360 nan 0.000 0.416 78 P HA -0.170 nan 4.420 nan 0.000 0.203 78 P C 1.221 178.513 177.300 -0.013 0.000 0.967 78 P CA 1.376 64.473 63.100 -0.004 0.000 0.946 78 P CB 0.105 31.780 31.700 -0.041 0.000 0.690 79 G N -0.659 108.110 108.800 -0.052 0.000 2.687 79 G HA2 -0.128 3.832 3.960 0.001 0.000 0.209 79 G HA3 -0.128 3.832 3.960 0.001 0.000 0.209 79 G C 0.385 175.283 174.900 -0.003 0.000 1.146 79 G CA 0.493 45.567 45.100 -0.044 0.000 0.787 79 G HN 0.520 nan 8.290 nan 0.000 0.532 80 S N -0.930 114.787 115.700 0.028 0.000 2.568 80 S HA 0.366 4.836 4.470 0.001 0.000 0.282 80 S C -0.196 174.414 174.600 0.018 0.000 1.338 80 S CA -0.204 58.022 58.200 0.043 0.000 1.045 80 S CB 1.386 64.621 63.200 0.058 0.000 0.873 80 S HN 0.358 nan 8.310 nan 0.000 0.516 81 Q N 1.690 121.499 119.800 0.015 0.000 2.295 81 Q HA 0.295 4.636 4.340 0.001 0.000 0.259 81 Q C -1.081 174.918 176.000 -0.002 0.000 0.966 81 Q CA -0.454 55.352 55.803 0.004 0.000 0.763 81 Q CB 1.757 30.497 28.738 0.005 0.000 1.283 81 Q HN 0.684 nan 8.270 nan 0.000 0.445 82 M N 3.715 123.310 119.600 -0.009 0.000 3.213 82 M HA 0.133 4.613 4.480 0.001 0.000 0.275 82 M C 0.177 176.471 176.300 -0.010 0.000 1.424 82 M CA -0.118 55.173 55.300 -0.015 0.000 1.561 82 M CB -0.874 31.714 32.600 -0.020 0.000 1.109 82 M HN 0.434 nan 8.290 nan 0.000 0.552 83 V N 0.580 120.490 119.914 -0.007 0.000 3.546 83 V HA 0.425 4.546 4.120 0.001 0.000 0.296 83 V C 0.199 176.294 176.094 0.001 0.000 1.082 83 V CA -0.405 61.892 62.300 -0.006 0.000 1.086 83 V CB 0.905 32.724 31.823 -0.008 0.000 1.174 83 V HN 0.706 nan 8.190 nan 0.000 0.464 84 E N 0.007 120.207 120.200 -0.001 0.000 2.343 84 E HA 0.818 5.168 4.350 0.001 0.000 0.270 84 E C -0.763 175.845 176.600 0.012 0.000 0.895 84 E CA -0.664 55.744 56.400 0.013 0.000 0.767 84 E CB 2.213 31.914 29.700 0.001 0.000 1.248 84 E HN 1.220 nan 8.360 nan 0.000 0.440 85 A N 0.354 123.204 122.820 0.050 0.000 2.612 85 A HA 0.578 4.899 4.320 0.001 0.000 0.293 85 A C -0.340 177.291 177.584 0.080 0.000 1.075 85 A CA -0.239 51.830 52.037 0.054 0.000 0.680 85 A CB 1.375 20.414 19.000 0.064 0.000 1.279 85 A HN 0.621 nan 8.150 nan 0.000 0.411 86 S N -0.135 115.587 115.700 0.037 0.000 2.617 86 S HA 0.250 4.721 4.470 0.001 0.000 0.278 86 S C 0.100 174.710 174.600 0.016 0.000 1.082 86 S CA 0.067 58.254 58.200 -0.023 0.000 1.228 86 S CB -0.299 62.867 63.200 -0.056 0.000 1.130 86 S HN 0.977 nan 8.310 nan 0.000 0.621 87 L N 4.019 125.266 121.223 0.040 0.000 2.283 87 L HA 0.581 4.921 4.340 0.001 0.000 0.287 87 L C -1.022 175.943 176.870 0.159 0.000 1.073 87 L CA -0.039 54.843 54.840 0.072 0.000 0.822 87 L CB 0.932 43.000 42.059 0.016 0.000 1.186 87 L HN 0.416 nan 8.230 nan 0.000 0.436 88 S N 3.848 119.689 115.700 0.235 0.000 2.513 88 S HA 0.686 5.157 4.470 0.001 0.000 0.299 88 S C -0.636 174.183 174.600 0.366 0.000 1.087 88 S CA -0.796 57.598 58.200 0.323 0.000 1.012 88 S CB 2.224 65.644 63.200 0.368 0.000 1.044 88 S HN 0.320 nan 8.310 nan 0.000 0.485 89 V N 2.884 123.016 119.914 0.364 0.000 2.380 89 V HA 0.401 4.522 4.120 0.001 0.000 0.286 89 V C 0.143 176.491 176.094 0.425 0.000 1.015 89 V CA -0.712 61.802 62.300 0.357 0.000 0.834 89 V CB 0.925 32.911 31.823 0.271 0.000 1.009 89 V HN 0.811 nan 8.190 nan 0.000 0.428 90 R N 2.015 122.719 120.500 0.339 0.000 2.582 90 R HA 0.315 4.655 4.340 0.001 0.000 0.271 90 R C 0.177 176.580 176.300 0.171 0.000 1.078 90 R CA -0.725 55.496 56.100 0.202 0.000 1.127 90 R CB 0.704 31.049 30.300 0.075 0.000 1.038 90 R HN 0.716 nan 8.270 nan 0.000 0.500 91 H N 3.255 122.199 119.070 -0.209 0.000 2.848 91 H HA 0.025 4.581 4.556 0.001 0.000 0.341 91 H C -1.663 173.564 175.328 -0.168 0.000 1.060 91 H CA -1.684 54.045 56.048 -0.531 0.000 1.444 91 H CB 1.282 30.472 29.762 -0.952 0.000 1.446 91 H HN 0.309 nan 8.280 nan 0.000 0.583 92 P HA -0.217 nan 4.420 nan 0.000 0.219 92 P C 0.603 177.981 177.300 0.131 0.000 1.161 92 P CA 1.624 64.690 63.100 -0.057 0.000 0.909 92 P CB 0.340 31.935 31.700 -0.173 0.000 0.793 93 E N -2.224 118.199 120.200 0.370 0.000 2.403 93 E HA -0.004 4.346 4.350 0.001 0.000 0.188 93 E C 0.287 176.936 176.600 0.081 0.000 1.056 93 E CA -0.420 56.089 56.400 0.180 0.000 0.892 93 E CB -0.885 28.910 29.700 0.158 0.000 1.049 93 E HN 0.379 nan 8.360 nan 0.000 0.465 94 Y N 2.600 122.899 120.300 -0.001 0.000 2.788 94 Y HA -0.136 4.415 4.550 0.001 0.000 0.341 94 Y C 1.237 177.087 175.900 -0.084 0.000 1.258 94 Y CA 0.158 58.209 58.100 -0.082 0.000 1.503 94 Y CB 0.225 38.653 38.460 -0.053 0.000 1.325 94 Y HN 0.135 nan 8.280 nan 0.000 0.614 95 N N 2.625 120.770 118.700 -0.926 0.000 2.732 95 N HA -0.256 4.485 4.740 0.001 0.000 0.250 95 N C -1.201 174.057 175.510 -0.420 0.000 1.097 95 N CA 1.032 53.588 53.050 -0.823 0.000 0.812 95 N CB -0.407 37.379 38.487 -1.169 0.000 1.148 95 N HN 0.643 nan 8.380 nan 0.000 0.572 96 R N 0.241 120.554 120.500 -0.311 0.000 2.472 96 R HA 0.395 4.736 4.340 0.001 0.000 0.294 96 R C -2.509 173.626 176.300 -0.275 0.000 1.243 96 R CA -1.174 54.786 56.100 -0.232 0.000 1.023 96 R CB 1.726 31.932 30.300 -0.156 0.000 1.157 96 R HN 0.095 nan 8.270 nan 0.000 0.530 97 P HA 0.054 nan 4.420 nan 0.000 0.273 97 P C -0.100 177.037 177.300 -0.271 0.000 1.250 97 P CA -0.872 62.070 63.100 -0.263 0.000 0.793 97 P CB 0.522 32.077 31.700 -0.242 0.000 1.011 98 L N 2.327 123.417 121.223 -0.222 0.000 2.640 98 L HA -0.105 4.235 4.340 0.001 0.000 0.280 98 L C 0.747 177.454 176.870 -0.273 0.000 1.229 98 L CA 0.932 55.627 54.840 -0.241 0.000 0.919 98 L CB -1.328 40.618 42.059 -0.188 0.000 1.168 98 L HN 0.407 nan 8.230 nan 0.000 0.496 99 L N 2.134 123.166 121.223 -0.319 0.000 4.982 99 L HA -0.302 4.038 4.340 0.001 0.000 0.402 99 L C 0.988 177.787 176.870 -0.118 0.000 0.863 99 L CA 0.758 55.424 54.840 -0.289 0.000 1.876 99 L CB -2.009 39.738 42.059 -0.519 0.000 1.554 99 L HN 0.877 nan 8.230 nan 0.000 0.603 100 A N 0.195 122.916 122.820 -0.164 0.000 2.280 100 A HA 0.502 4.822 4.320 0.001 0.000 0.268 100 A C 1.008 178.593 177.584 0.001 0.000 1.111 100 A CA 0.778 52.763 52.037 -0.086 0.000 0.814 100 A CB -0.067 18.724 19.000 -0.348 0.000 1.093 100 A HN 0.547 nan 8.150 nan 0.000 0.498 101 N N -0.379 118.351 118.700 0.050 0.000 2.714 101 N HA -0.168 4.572 4.740 0.001 0.000 0.252 101 N C -0.626 174.835 175.510 -0.083 0.000 1.014 101 N CA 1.015 53.984 53.050 -0.135 0.000 0.735 101 N CB -0.800 37.506 38.487 -0.301 0.000 0.924 101 N HN 0.676 nan 8.380 nan 0.000 0.540 102 D N 1.085 121.515 120.400 0.049 0.000 2.982 102 D HA 0.127 4.767 4.640 0.001 0.000 0.238 102 D C -0.109 176.116 176.300 -0.124 0.000 1.168 102 D CA -0.074 53.977 54.000 0.086 0.000 0.947 102 D CB -0.264 40.688 40.800 0.253 0.000 1.147 102 D HN 0.574 nan 8.370 nan 0.000 0.450 103 L N -2.025 119.019 121.223 -0.297 0.000 2.341 103 L HA 0.741 5.081 4.340 0.001 0.000 0.267 103 L C -0.756 176.023 176.870 -0.151 0.000 1.009 103 L CA -1.122 53.579 54.840 -0.231 0.000 0.819 103 L CB 2.307 44.182 42.059 -0.306 0.000 1.323 103 L HN -0.070 nan 8.230 nan 0.000 0.425 104 M N 3.253 122.863 119.600 0.016 0.000 2.322 104 M HA 0.501 4.981 4.480 0.001 0.000 0.286 104 M C -2.299 174.125 176.300 0.207 0.000 1.111 104 M CA -0.462 54.936 55.300 0.163 0.000 0.941 104 M CB 2.370 35.032 32.600 0.104 0.000 1.671 104 M HN 0.741 nan 8.290 nan 0.000 0.470 105 L N 5.565 126.962 121.223 0.291 0.000 2.276 105 L HA 0.542 4.883 4.340 0.001 0.000 0.286 105 L C -0.712 176.341 176.870 0.304 0.000 1.061 105 L CA -0.478 54.489 54.840 0.211 0.000 0.807 105 L CB 1.453 43.486 42.059 -0.043 0.000 1.177 105 L HN 0.673 nan 8.230 nan 0.000 0.429 106 I N 3.946 124.662 120.570 0.243 0.000 2.339 106 I HA 0.266 4.436 4.170 0.001 0.000 0.290 106 I C 0.007 176.204 176.117 0.133 0.000 0.994 106 I CA -0.589 60.779 61.300 0.114 0.000 1.191 106 I CB 1.637 39.519 38.000 -0.196 0.000 1.343 106 I HN 0.528 nan 8.210 nan 0.000 0.458 107 K N 7.335 127.656 120.400 -0.132 0.000 2.248 107 K HA 0.497 4.817 4.320 0.001 0.000 0.281 107 K C -0.836 175.517 176.600 -0.410 0.000 1.054 107 K CA -0.556 55.241 56.287 -0.815 0.000 0.903 107 K CB 0.839 32.609 32.500 -1.217 0.000 1.077 107 K HN 0.517 nan 8.250 nan 0.000 0.474 108 L N 4.077 125.075 121.223 -0.376 0.000 2.417 108 L HA 0.039 4.379 4.340 0.001 0.000 0.268 108 L C 1.176 177.933 176.870 -0.187 0.000 1.158 108 L CA -0.541 54.185 54.840 -0.190 0.000 0.819 108 L CB 0.629 42.610 42.059 -0.131 0.000 1.112 108 L HN 0.768 nan 8.230 nan 0.000 0.458 109 D N 0.965 121.300 120.400 -0.108 0.000 2.088 109 D HA -0.160 4.480 4.640 0.001 0.000 0.191 109 D C 0.696 176.943 176.300 -0.089 0.000 0.992 109 D CA 1.483 55.429 54.000 -0.091 0.000 0.831 109 D CB 0.204 40.972 40.800 -0.053 0.000 0.973 109 D HN 0.602 nan 8.370 nan 0.000 0.447 110 E N 0.739 120.899 120.200 -0.067 0.000 2.145 110 E HA 0.243 4.593 4.350 0.001 0.000 0.270 110 E C -0.690 175.882 176.600 -0.048 0.000 0.906 110 E CA -0.368 56.002 56.400 -0.051 0.000 0.761 110 E CB 1.330 31.010 29.700 -0.033 0.000 1.116 110 E HN -0.088 nan 8.360 nan 0.000 0.408 111 S N 3.428 119.103 115.700 -0.042 0.000 2.558 111 S HA 0.040 4.511 4.470 0.001 0.000 0.293 111 S C 0.325 174.923 174.600 -0.002 0.000 1.292 111 S CA -0.312 57.880 58.200 -0.014 0.000 1.063 111 S CB 0.135 63.342 63.200 0.011 0.000 0.831 111 S HN 0.447 nan 8.310 nan 0.000 0.499 112 V N 3.100 123.021 119.914 0.011 0.000 2.997 112 V HA 0.702 4.823 4.120 0.001 0.000 0.311 112 V C 0.220 176.317 176.094 0.006 0.000 1.066 112 V CA -0.852 61.453 62.300 0.009 0.000 1.039 112 V CB 1.445 33.279 31.823 0.018 0.000 1.081 112 V HN 0.810 nan 8.190 nan 0.000 0.467 113 S N 1.584 117.284 115.700 0.001 0.000 2.420 113 S HA 0.315 4.785 4.470 0.001 0.000 0.313 113 S C -0.110 174.489 174.600 -0.002 0.000 1.079 113 S CA -0.452 57.746 58.200 -0.004 0.000 1.104 113 S CB 0.268 63.464 63.200 -0.007 0.000 0.969 113 S HN 0.860 nan 8.310 nan 0.000 0.471 114 E N 2.823 123.022 120.200 -0.003 0.000 2.562 114 E HA -0.013 4.337 4.350 0.001 0.000 0.241 114 E C 0.742 177.339 176.600 -0.006 0.000 1.136 114 E CA -0.052 56.349 56.400 0.002 0.000 0.952 114 E CB 0.108 29.809 29.700 0.002 0.000 0.975 114 E HN 0.611 nan 8.360 nan 0.000 0.494 115 S N 2.249 117.943 115.700 -0.009 0.000 2.566 115 S HA 0.095 4.566 4.470 0.001 0.000 0.277 115 S C 0.987 175.568 174.600 -0.032 0.000 1.150 115 S CA -0.557 57.629 58.200 -0.023 0.000 1.032 115 S CB 1.181 64.364 63.200 -0.029 0.000 1.157 115 S HN 0.457 nan 8.310 nan 0.000 0.507 116 D N 0.392 120.760 120.400 -0.053 0.000 2.123 116 D HA -0.050 4.590 4.640 0.001 0.000 0.200 116 D C 1.675 177.924 176.300 -0.086 0.000 0.976 116 D CA 1.930 55.889 54.000 -0.069 0.000 0.831 116 D CB -0.275 40.472 40.800 -0.089 0.000 0.974 116 D HN 0.769 nan 8.370 nan 0.000 0.469 117 T N -1.922 112.570 114.554 -0.104 0.000 3.105 117 T HA 0.327 4.677 4.350 0.001 0.000 0.253 117 T C 0.875 175.568 174.700 -0.013 0.000 1.047 117 T CA -0.272 61.777 62.100 -0.085 0.000 0.944 117 T CB 0.240 68.982 68.868 -0.210 0.000 1.016 117 T HN 0.000 nan 8.240 nan 0.000 0.544 118 I N 1.502 122.061 120.570 -0.020 0.000 2.542 118 I HA 0.474 4.644 4.170 0.001 0.000 0.278 118 I C -0.484 175.643 176.117 0.017 0.000 1.069 118 I CA -0.747 60.555 61.300 0.004 0.000 1.100 118 I CB 1.566 39.577 38.000 0.018 0.000 1.204 118 I HN 0.063 nan 8.210 nan 0.000 0.470 119 R N 3.447 123.966 120.500 0.032 0.000 2.807 119 R HA 0.662 5.002 4.340 0.001 0.000 0.276 119 R C -0.310 176.098 176.300 0.180 0.000 0.979 119 R CA -0.402 55.747 56.100 0.083 0.000 0.928 119 R CB 2.261 32.610 30.300 0.081 0.000 1.191 119 R HN 0.626 nan 8.270 nan 0.000 0.471 120 S N 2.953 118.751 115.700 0.164 0.000 2.646 120 S HA 0.485 4.955 4.470 0.001 0.000 0.276 120 S C 0.016 174.745 174.600 0.215 0.000 1.222 120 S CA -0.785 57.537 58.200 0.203 0.000 1.014 120 S CB 1.061 64.337 63.200 0.128 0.000 0.991 120 S HN 0.586 nan 8.310 nan 0.000 0.533 121 I N 1.112 121.771 120.570 0.149 0.000 2.846 121 I HA 0.573 4.743 4.170 0.001 0.000 0.307 121 I C -0.446 175.613 176.117 -0.098 0.000 1.053 121 I CA -0.640 60.617 61.300 -0.072 0.000 1.050 121 I CB 2.246 39.957 38.000 -0.482 0.000 1.239 121 I HN 0.960 nan 8.210 nan 0.000 0.439 122 S N 5.957 121.561 115.700 -0.161 0.000 2.617 122 S HA 0.609 5.079 4.470 0.001 0.000 0.283 122 S C -0.404 174.197 174.600 0.002 0.000 1.189 122 S CA -0.782 57.381 58.200 -0.062 0.000 1.036 122 S CB 1.424 64.594 63.200 -0.051 0.000 1.014 122 S HN 0.471 nan 8.310 nan 0.000 0.522 123 I N 1.971 122.586 120.570 0.075 0.000 2.395 123 I HA 0.363 4.533 4.170 0.001 0.000 0.289 123 I C 0.857 177.068 176.117 0.157 0.000 1.023 123 I CA -0.555 60.803 61.300 0.097 0.000 1.350 123 I CB 0.897 38.948 38.000 0.084 0.000 1.409 123 I HN 0.876 nan 8.210 nan 0.000 0.507 124 A N 5.407 128.303 122.820 0.126 0.000 2.540 124 A HA 0.283 4.603 4.320 0.001 0.000 0.239 124 A C 0.574 178.110 177.584 -0.080 0.000 1.061 124 A CA 0.018 52.029 52.037 -0.043 0.000 0.758 124 A CB 0.001 18.924 19.000 -0.129 0.000 0.991 124 A HN 0.820 nan 8.150 nan 0.000 0.502 128 c N 1.682 120.172 118.600 -0.183 0.000 2.365 128 c HA 0.595 5.166 4.570 0.001 0.000 0.349 128 c C -2.106 171.831 174.090 -0.256 0.000 1.191 128 c CA -1.094 55.102 56.329 -0.222 0.000 2.114 128 c CB 0.433 42.836 42.510 -0.180 0.000 2.367 128 c HN 0.615 nan 8.230 nan 0.000 0.530 129 P HA 0.071 nan 4.420 nan 0.000 0.264 129 P C 0.042 177.217 177.300 -0.208 0.000 1.173 129 P CA 0.726 63.591 63.100 -0.392 0.000 0.761 129 P CB 0.270 31.530 31.700 -0.734 0.000 0.794 133 G N 1.239 110.044 108.800 0.009 0.000 2.336 133 G HA2 -0.258 3.702 3.960 0.001 0.000 0.233 133 G HA3 -0.258 3.702 3.960 0.001 0.000 0.233 133 G C 0.493 175.393 174.900 0.001 0.000 1.053 133 G CA 0.440 45.543 45.100 0.005 0.000 0.625 133 G HN 1.345 nan 8.290 nan 0.000 0.511 134 N N 1.343 120.038 118.700 -0.008 0.000 2.412 134 N HA 0.303 5.043 4.740 0.001 0.000 0.254 134 N C 0.121 175.627 175.510 -0.006 0.000 1.232 134 N CA 1.178 54.219 53.050 -0.015 0.000 0.880 134 N CB 0.968 39.435 38.487 -0.035 0.000 1.076 134 N HN 0.432 nan 8.380 nan 0.000 0.458 135 S N 2.365 118.062 115.700 -0.005 0.000 2.508 135 S HA 0.582 5.052 4.470 0.001 0.000 0.284 135 S C -0.301 174.296 174.600 -0.005 0.000 1.192 135 S CA -0.510 57.690 58.200 -0.000 0.000 1.070 135 S CB 0.288 63.491 63.200 0.004 0.000 1.004 135 S HN 0.579 nan 8.310 nan 0.000 0.493 136 c N 3.110 121.704 118.600 -0.009 0.000 3.307 136 c HA 0.813 5.384 4.570 0.001 0.000 0.350 136 c C -0.701 173.381 174.090 -0.013 0.000 1.549 136 c CA -0.890 55.429 56.329 -0.017 0.000 1.396 136 c CB 1.088 43.573 42.510 -0.041 0.000 1.970 136 c HN 0.943 nan 8.230 nan 0.000 0.441 137 L N 1.066 122.282 121.223 -0.010 0.000 2.371 137 L HA 0.968 5.309 4.340 0.001 0.000 0.262 137 L C -0.943 175.930 176.870 0.006 0.000 1.006 137 L CA -0.241 54.604 54.840 0.008 0.000 0.818 137 L CB 1.887 43.970 42.059 0.040 0.000 1.354 137 L HN 0.721 nan 8.230 nan 0.000 0.415 138 V N 2.288 122.214 119.914 0.020 0.000 2.925 138 V HA 0.971 5.091 4.120 0.001 0.000 0.311 138 V C -1.170 174.944 176.094 0.032 0.000 1.104 138 V CA 0.540 62.866 62.300 0.042 0.000 0.954 138 V CB 2.372 34.238 31.823 0.072 0.000 1.022 138 V HN 1.146 nan 8.190 nan 0.000 0.427 139 S N 3.168 118.881 115.700 0.023 0.000 2.564 139 S HA 1.056 5.526 4.470 0.001 0.000 0.274 139 S C -0.265 174.261 174.600 -0.122 0.000 1.124 139 S CA -0.163 57.993 58.200 -0.073 0.000 0.869 139 S CB 1.612 64.752 63.200 -0.101 0.000 1.105 139 S HN 2.378 nan 8.310 nan 0.000 0.472 140 G N -0.148 108.493 108.800 -0.264 0.000 2.328 140 G HA2 0.410 4.370 3.960 0.001 0.000 0.295 140 G HA3 0.410 4.370 3.960 0.001 0.000 0.295 140 G C -1.308 173.415 174.900 -0.294 0.000 1.413 140 G CA -0.800 44.151 45.100 -0.248 0.000 0.817 140 G HN 0.655 nan 8.290 nan 0.000 0.546 141 W N 1.184 122.468 121.300 -0.027 0.000 3.194 141 W HA 0.376 5.036 4.660 0.001 0.000 0.408 141 W C 1.098 177.609 176.519 -0.013 0.000 1.072 141 W CA -0.155 57.167 57.345 -0.037 0.000 1.953 141 W CB 0.837 30.264 29.460 -0.055 0.000 1.091 141 W HN 0.793 nan 8.180 nan 0.000 0.699 142 G N 0.893 109.792 108.800 0.165 0.000 2.653 142 G HA2 0.284 4.244 3.960 0.001 0.000 0.265 142 G HA3 0.284 4.244 3.960 0.001 0.000 0.265 142 G C -0.290 174.667 174.900 0.095 0.000 1.237 142 G CA -0.635 44.540 45.100 0.126 0.000 0.946 142 G HN -0.102 nan 8.290 nan 0.000 0.522 143 L N -0.567 120.706 121.223 0.083 0.000 2.573 143 L HA 0.045 4.385 4.340 0.001 0.000 0.290 143 L C 0.845 177.745 176.870 0.050 0.000 1.247 143 L CA 0.697 55.576 54.840 0.064 0.000 0.876 143 L CB 0.101 42.196 42.059 0.059 0.000 1.123 143 L HN 0.254 nan 8.230 nan 0.000 0.505 144 L N 2.040 123.288 121.223 0.042 0.000 2.416 144 L HA 0.415 4.755 4.340 0.001 0.000 0.263 144 L C 1.564 178.451 176.870 0.030 0.000 1.065 144 L CA -0.440 54.419 54.840 0.031 0.000 0.798 144 L CB 0.654 42.730 42.059 0.027 0.000 1.267 144 L HN 0.781 nan 8.230 nan 0.000 0.467 145 A N 0.887 123.721 122.820 0.025 0.000 2.042 145 A HA -0.223 4.097 4.320 0.001 0.000 0.222 145 A C 1.469 179.067 177.584 0.023 0.000 1.167 145 A CA 2.236 54.287 52.037 0.024 0.000 0.649 145 A CB -1.048 17.964 19.000 0.020 0.000 0.809 145 A HN 0.934 nan 8.150 nan 0.000 0.457 146 N N -0.943 117.770 118.700 0.023 0.000 2.383 146 N HA 0.377 5.117 4.740 0.001 0.000 0.192 146 N C 0.870 176.395 175.510 0.025 0.000 1.141 146 N CA 0.805 53.868 53.050 0.022 0.000 0.851 146 N CB -0.424 38.076 38.487 0.021 0.000 0.976 146 N HN 0.840 nan 8.380 nan 0.000 0.465 151 M N 3.972 123.603 119.600 0.051 0.000 2.211 151 M HA 0.344 4.825 4.480 0.001 0.000 0.356 151 M C -1.743 174.598 176.300 0.068 0.000 1.216 151 M CA -1.971 53.369 55.300 0.067 0.000 1.134 151 M CB 0.475 33.116 32.600 0.068 0.000 1.564 151 M HN 0.275 nan 8.290 nan 0.000 0.463 152 P HA 0.250 nan 4.420 nan 0.000 0.276 152 P C 0.310 177.672 177.300 0.103 0.000 1.252 152 P CA -0.126 63.019 63.100 0.074 0.000 0.802 152 P CB 0.453 32.183 31.700 0.050 0.000 1.035 153 T N -2.409 112.188 114.554 0.070 0.000 3.044 153 T HA 0.161 4.511 4.350 0.001 0.000 0.255 153 T C 1.027 175.780 174.700 0.088 0.000 1.073 153 T CA 0.404 62.546 62.100 0.069 0.000 1.125 153 T CB -0.499 68.395 68.868 0.043 0.000 0.908 153 T HN 0.418 nan 8.240 nan 0.000 0.480 154 V N -1.113 118.814 119.914 0.021 0.000 3.126 154 V HA 0.763 4.884 4.120 0.001 0.000 0.314 154 V C -0.328 175.569 176.094 -0.329 0.000 1.138 154 V CA -1.974 60.223 62.300 -0.171 0.000 1.034 154 V CB 1.438 33.016 31.823 -0.409 0.000 1.075 154 V HN 0.174 nan 8.190 nan 0.000 0.442 155 L N 2.574 123.370 121.223 -0.712 0.000 2.499 155 L HA 0.328 4.669 4.340 0.001 0.000 0.273 155 L C 0.217 176.748 176.870 -0.565 0.000 1.195 155 L CA 0.973 55.164 54.840 -1.080 0.000 0.882 155 L CB -0.032 41.392 42.059 -1.059 0.000 1.133 155 L HN 0.822 nan 8.230 nan 0.000 0.483 156 Q N 3.858 123.378 119.800 -0.468 0.000 2.205 156 Q HA 0.495 4.835 4.340 0.001 0.000 0.249 156 Q C -0.696 175.194 176.000 -0.183 0.000 0.948 156 Q CA -0.370 55.293 55.803 -0.233 0.000 0.895 156 Q CB 1.841 30.489 28.738 -0.150 0.000 1.249 156 Q HN 0.800 nan 8.270 nan 0.000 0.458 157 c N -0.235 118.307 118.600 -0.097 0.000 3.108 157 c HA 0.925 5.496 4.570 0.001 0.000 0.321 157 c C -0.359 173.718 174.090 -0.022 0.000 1.357 157 c CA -0.598 55.697 56.329 -0.056 0.000 1.562 157 c CB 2.400 44.885 42.510 -0.042 0.000 2.003 157 c HN 0.651 nan 8.230 nan 0.000 0.460 158 V N 1.362 121.275 119.914 -0.002 0.000 3.121 158 V HA 0.359 4.480 4.120 0.001 0.000 0.263 158 V C -2.025 174.078 176.094 0.015 0.000 1.795 158 V CA -0.434 61.871 62.300 0.008 0.000 0.979 158 V CB 2.308 34.141 31.823 0.015 0.000 1.335 158 V HN 1.028 nan 8.190 nan 0.000 0.462 159 N N 1.481 120.191 118.700 0.015 0.000 2.399 159 N HA 0.839 5.579 4.740 0.001 0.000 0.295 159 N C -1.032 174.488 175.510 0.017 0.000 1.048 159 N CA -0.216 52.842 53.050 0.013 0.000 0.886 159 N CB 2.101 40.595 38.487 0.013 0.000 1.185 159 N HN 0.852 nan 8.380 nan 0.000 0.487 160 V N -1.364 118.556 119.914 0.009 0.000 2.971 160 V HA 0.738 4.858 4.120 0.001 0.000 0.309 160 V C -0.458 175.643 176.094 0.012 0.000 1.130 160 V CA -0.829 61.483 62.300 0.019 0.000 0.964 160 V CB 1.827 33.670 31.823 0.034 0.000 1.029 160 V HN 0.541 nan 8.190 nan 0.000 0.427 161 S N 1.631 117.347 115.700 0.026 0.000 2.608 161 S HA 0.710 5.180 4.470 0.001 0.000 0.291 161 S C -0.087 174.543 174.600 0.051 0.000 1.146 161 S CA -0.640 57.576 58.200 0.027 0.000 1.043 161 S CB 1.786 64.999 63.200 0.023 0.000 1.037 161 S HN 0.843 nan 8.310 nan 0.000 0.520 162 V N 2.648 122.595 119.914 0.056 0.000 2.655 162 V HA 0.129 4.250 4.120 0.001 0.000 0.300 162 V C 0.197 176.345 176.094 0.089 0.000 1.044 162 V CA -0.113 62.250 62.300 0.106 0.000 1.095 162 V CB 0.694 32.559 31.823 0.070 0.000 0.952 162 V HN 0.641 nan 8.190 nan 0.000 0.485 163 V N 4.295 124.280 119.914 0.118 0.000 2.713 163 V HA 0.403 4.523 4.120 0.001 0.000 0.307 163 V C 0.501 176.637 176.094 0.070 0.000 1.052 163 V CA -0.477 61.872 62.300 0.082 0.000 0.967 163 V CB 2.075 33.951 31.823 0.087 0.000 1.019 163 V HN 1.066 nan 8.190 nan 0.000 0.459 164 S N 1.590 117.311 115.700 0.035 0.000 2.584 164 S HA 0.096 4.566 4.470 0.001 0.000 0.270 164 S C 1.012 175.609 174.600 -0.005 0.000 1.346 164 S CA 0.195 58.403 58.200 0.014 0.000 1.018 164 S CB 0.739 63.937 63.200 -0.003 0.000 0.899 164 S HN 0.856 nan 8.310 nan 0.000 0.542 165 E N 0.814 121.003 120.200 -0.019 0.000 2.085 165 E HA -0.249 4.101 4.350 0.001 0.000 0.194 165 E C 1.919 178.427 176.600 -0.152 0.000 0.994 165 E CA 1.519 57.872 56.400 -0.078 0.000 0.801 165 E CB -0.205 29.470 29.700 -0.042 0.000 0.743 165 E HN 0.906 nan 8.360 nan 0.000 0.453 166 E N -0.067 120.079 120.200 -0.089 0.000 2.023 166 E HA -0.211 4.140 4.350 0.001 0.000 0.196 166 E C 2.129 178.675 176.600 -0.090 0.000 1.003 166 E CA 1.833 58.179 56.400 -0.089 0.000 0.809 166 E CB -0.032 29.639 29.700 -0.049 0.000 0.755 166 E HN 0.165 nan 8.360 nan 0.000 0.449 167 V N 0.907 120.789 119.914 -0.052 0.000 2.324 167 V HA -0.338 3.782 4.120 0.001 0.000 0.250 167 V C 2.647 178.723 176.094 -0.030 0.000 1.060 167 V CA 1.770 64.051 62.300 -0.031 0.000 1.042 167 V CB -0.612 31.209 31.823 -0.004 0.000 0.650 167 V HN 0.631 nan 8.190 nan 0.000 0.450 168 c N 0.785 119.352 118.600 -0.055 0.000 2.429 168 c HA -0.131 4.439 4.570 0.001 0.000 0.277 168 c C 3.346 177.354 174.090 -0.136 0.000 1.262 168 c CA 1.502 57.817 56.329 -0.024 0.000 1.733 168 c CB -1.033 41.455 42.510 -0.036 0.000 2.010 168 c HN 0.778 nan 8.230 nan 0.000 0.483 169 S N 0.268 115.674 115.700 -0.490 0.000 2.383 169 S HA -0.118 4.353 4.470 0.001 0.000 0.227 169 S C 1.799 176.345 174.600 -0.089 0.000 1.026 169 S CA 1.285 59.149 58.200 -0.560 0.000 0.981 169 S CB -0.505 62.269 63.200 -0.709 0.000 0.818 169 S HN 0.750 nan 8.310 nan 0.000 0.472 170 K N 0.944 121.303 120.400 -0.069 0.000 2.076 170 K HA 0.241 4.561 4.320 0.001 0.000 0.204 170 K C 2.084 178.685 176.600 0.002 0.000 1.051 170 K CA 0.860 57.138 56.287 -0.014 0.000 0.949 170 K CB -0.399 32.086 32.500 -0.026 0.000 0.726 170 K HN 0.280 nan 8.250 nan 0.000 0.443 171 L N -0.143 121.078 121.223 -0.003 0.000 2.265 171 L HA -0.170 4.170 4.340 0.001 0.000 0.215 171 L C 1.071 177.856 176.870 -0.141 0.000 1.117 171 L CA 1.281 56.076 54.840 -0.075 0.000 0.782 171 L CB 0.067 42.079 42.059 -0.078 0.000 0.914 171 L HN 0.246 nan 8.230 nan 0.000 0.441 172 Y N -2.076 118.265 120.300 0.068 0.000 2.588 172 Y HA 0.147 4.697 4.550 0.001 0.000 0.247 172 Y C 0.612 176.611 175.900 0.165 0.000 1.157 172 Y CA -1.129 57.056 58.100 0.141 0.000 1.215 172 Y CB 0.357 38.948 38.460 0.218 0.000 1.245 172 Y HN -0.004 nan 8.280 nan 0.000 0.534 173 D N 2.483 123.025 120.400 0.237 0.000 2.506 173 D HA -0.035 4.606 4.640 0.001 0.000 0.234 173 D C -1.607 174.776 176.300 0.138 0.000 1.143 173 D CA -0.457 53.654 54.000 0.186 0.000 0.871 173 D CB 1.410 42.275 40.800 0.107 0.000 1.190 173 D HN 0.147 nan 8.370 nan 0.000 0.459 174 P HA 0.131 nan 4.420 nan 0.000 0.268 174 P C 1.387 178.772 177.300 0.141 0.000 1.329 174 P CA -0.034 63.142 63.100 0.126 0.000 0.899 174 P CB 0.338 32.082 31.700 0.072 0.000 1.378 175 L N -1.091 120.235 121.223 0.171 0.000 2.465 175 L HA 0.015 4.356 4.340 0.001 0.000 0.224 175 L C 1.213 178.209 176.870 0.210 0.000 1.145 175 L CA 0.115 55.042 54.840 0.146 0.000 0.834 175 L CB -0.578 41.572 42.059 0.152 0.000 0.944 175 L HN 0.032 nan 8.230 nan 0.000 0.451 176 Y N 0.548 120.966 120.300 0.196 0.000 2.425 176 Y HA 0.167 4.718 4.550 0.001 0.000 0.331 176 Y C 0.087 176.109 175.900 0.204 0.000 1.157 176 Y CA -0.267 57.947 58.100 0.191 0.000 1.372 176 Y CB 0.341 38.906 38.460 0.176 0.000 1.253 176 Y HN 0.047 nan 8.280 nan 0.000 0.536 177 H N 5.765 124.259 119.070 -0.961 0.000 2.894 177 H HA 0.408 4.965 4.556 0.001 0.000 0.368 177 H C -2.441 172.368 175.328 -0.865 0.000 1.181 177 H CA -2.563 53.066 56.048 -0.698 0.000 1.146 177 H CB 2.524 32.113 29.762 -0.288 0.000 1.839 177 H HN 0.367 nan 8.280 nan 0.000 0.557 178 P HA -0.062 nan 4.420 nan 0.000 0.228 178 P C 0.237 177.294 177.300 -0.405 0.000 1.151 178 P CA 1.464 64.191 63.100 -0.621 0.000 0.770 178 P CB 0.201 31.572 31.700 -0.548 0.000 0.786 179 S N -1.641 113.872 115.700 -0.312 0.000 2.743 179 S HA 0.258 4.729 4.470 0.001 0.000 0.230 179 S C 0.568 175.287 174.600 0.199 0.000 0.950 179 S CA -0.297 57.972 58.200 0.115 0.000 0.976 179 S CB -1.128 62.373 63.200 0.502 0.000 0.779 179 S HN 0.084 nan 8.310 nan 0.000 0.487 180 M N -0.414 119.230 119.600 0.073 0.000 2.622 180 M HA 0.857 5.337 4.480 0.001 0.000 0.276 180 M C -1.486 174.973 176.300 0.266 0.000 1.265 180 M CA -1.248 54.123 55.300 0.120 0.000 0.850 180 M CB 1.633 34.233 32.600 0.001 0.000 1.720 180 M HN 0.138 nan 8.290 nan 0.000 0.465 181 F N -1.429 118.591 119.950 0.118 0.000 2.678 181 F HA 0.834 5.362 4.527 0.001 0.000 0.308 181 F C -1.768 174.107 175.800 0.125 0.000 1.118 181 F CA -1.063 57.030 58.000 0.155 0.000 0.959 181 F CB 0.861 39.932 39.000 0.118 0.000 1.305 181 F HN 0.774 nan 8.300 nan 0.000 0.443 182 c N 2.154 120.768 118.600 0.023 0.000 2.351 182 c HA 0.997 5.567 4.570 0.001 0.000 0.359 182 c C 0.171 174.339 174.090 0.130 0.000 1.193 182 c CA 0.052 56.380 56.329 -0.001 0.000 2.270 182 c CB 0.748 43.300 42.510 0.071 0.000 2.369 182 c HN 1.131 nan 8.230 nan 0.000 0.553 183 A N 1.444 124.359 122.820 0.157 0.000 2.566 183 A HA 0.845 5.166 4.320 0.001 0.000 0.297 183 A C -0.079 177.595 177.584 0.150 0.000 1.059 183 A CA 0.496 52.620 52.037 0.144 0.000 0.691 183 A CB 0.748 19.759 19.000 0.018 0.000 1.282 183 A HN 2.509 nan 8.150 nan 0.000 0.401 184 G N 0.803 109.662 108.800 0.097 0.000 2.481 184 G HA2 0.488 4.448 3.960 0.001 0.000 0.230 184 G HA3 0.488 4.448 3.960 0.001 0.000 0.230 184 G C 1.372 176.316 174.900 0.074 0.000 1.210 184 G CA 1.250 46.400 45.100 0.084 0.000 0.936 184 G HN 2.989 nan 8.290 nan 0.000 0.583 185 G N -0.260 108.581 108.800 0.068 0.000 2.341 185 G HA2 0.281 4.241 3.960 0.001 0.000 0.278 185 G HA3 0.281 4.241 3.960 0.001 0.000 0.278 185 G C 0.863 175.787 174.900 0.040 0.000 1.111 185 G CA 1.375 46.509 45.100 0.056 0.000 0.982 185 G HN 2.880 nan 8.290 nan 0.000 0.502 186 D N -1.542 118.868 120.400 0.018 0.000 3.015 186 D HA -0.367 4.274 4.640 0.001 0.000 0.211 186 D C 0.925 177.237 176.300 0.020 0.000 1.178 186 D CA 2.190 56.200 54.000 0.018 0.000 0.905 186 D CB -1.459 39.352 40.800 0.017 0.000 1.057 186 D HN 1.572 nan 8.370 nan 0.000 0.375 187 Q N -1.542 118.271 119.800 0.023 0.000 2.457 187 Q HA -0.256 4.084 4.340 0.001 0.000 0.283 187 Q C -0.761 175.256 176.000 0.029 0.000 1.234 187 Q CA 1.472 57.290 55.803 0.025 0.000 0.877 187 Q CB -1.094 27.657 28.738 0.021 0.000 1.250 187 Q HN 0.598 nan 8.270 nan 0.000 0.481 188 K N 0.990 121.409 120.400 0.032 0.000 2.227 188 K HA 0.453 4.774 4.320 0.001 0.000 0.280 188 K C -0.375 176.255 176.600 0.050 0.000 1.041 188 K CA -0.366 55.943 56.287 0.036 0.000 0.905 188 K CB 1.256 33.775 32.500 0.032 0.000 1.068 188 K HN 0.117 nan 8.250 nan 0.000 0.470 189 D N 0.354 120.786 120.400 0.055 0.000 2.725 189 D HA 0.161 4.801 4.640 0.001 0.000 0.292 189 D C -0.950 175.394 176.300 0.073 0.000 1.288 189 D CA -0.421 53.623 54.000 0.074 0.000 0.784 189 D CB 1.161 41.997 40.800 0.060 0.000 1.308 189 D HN 0.337 nan 8.370 nan 0.000 0.429 190 S N -0.433 115.318 115.700 0.085 0.000 2.686 190 S HA 0.733 5.204 4.470 0.001 0.000 0.270 190 S C -0.202 174.422 174.600 0.040 0.000 1.194 190 S CA -0.592 57.648 58.200 0.067 0.000 0.990 190 S CB 1.330 64.568 63.200 0.065 0.000 1.029 190 S HN 0.700 nan 8.310 nan 0.000 0.560 191 C N -0.223 119.104 119.300 0.045 0.000 3.276 191 C HA 0.453 4.913 4.460 0.001 0.000 0.370 191 C C -1.294 173.737 174.990 0.069 0.000 1.624 191 C CA -0.917 58.131 59.018 0.050 0.000 1.179 191 C CB 0.331 28.102 27.740 0.052 0.000 1.909 191 C HN 0.975 nan 8.230 nan 0.000 0.434 192 N N 0.773 119.520 118.700 0.078 0.000 2.357 192 N HA 0.406 5.146 4.740 0.001 0.000 0.257 192 N C 0.837 176.414 175.510 0.113 0.000 1.250 192 N CA 1.982 55.093 53.050 0.102 0.000 0.862 192 N CB 0.244 38.786 38.487 0.092 0.000 1.066 192 N HN 1.313 nan 8.380 nan 0.000 0.468 193 G N 1.214 110.097 108.800 0.138 0.000 2.195 193 G HA2 -0.228 3.732 3.960 0.001 0.000 0.224 193 G HA3 -0.228 3.732 3.960 0.001 0.000 0.224 193 G C 0.313 175.294 174.900 0.136 0.000 0.990 193 G CA -0.011 45.174 45.100 0.142 0.000 0.639 193 G HN 0.583 nan 8.290 nan 0.000 0.514 194 D N 0.865 121.337 120.400 0.120 0.000 2.369 194 D HA 0.258 4.899 4.640 0.001 0.000 0.211 194 D C 1.136 177.494 176.300 0.097 0.000 1.077 194 D CA 0.393 54.457 54.000 0.106 0.000 0.842 194 D CB 0.422 41.273 40.800 0.086 0.000 0.947 194 D HN 0.305 nan 8.370 nan 0.000 0.509 195 S N -0.260 115.506 115.700 0.110 0.000 2.558 195 S HA 0.287 4.758 4.470 0.001 0.000 0.293 195 S C 1.589 176.192 174.600 0.006 0.000 1.292 195 S CA 0.896 59.149 58.200 0.090 0.000 1.063 195 S CB 0.830 64.121 63.200 0.151 0.000 0.831 195 S HN 0.486 nan 8.310 nan 0.000 0.499 196 G N 2.238 111.034 108.800 -0.007 0.000 2.212 196 G HA2 -0.215 3.746 3.960 0.001 0.000 0.266 196 G HA3 -0.215 3.746 3.960 0.001 0.000 0.266 196 G C 0.471 175.405 174.900 0.058 0.000 0.978 196 G CA 0.050 45.145 45.100 -0.008 0.000 0.632 196 G HN 1.141 nan 8.290 nan 0.000 0.537 197 G N 0.688 109.541 108.800 0.089 0.000 2.667 197 G HA2 0.529 4.490 3.960 0.001 0.000 0.250 197 G HA3 0.529 4.490 3.960 0.001 0.000 0.250 197 G C -1.705 173.283 174.900 0.147 0.000 1.212 197 G CA -0.043 45.129 45.100 0.119 0.000 0.874 197 G HN 0.386 nan 8.290 nan 0.000 0.561 198 P HA 0.344 nan 4.420 nan 0.000 0.284 198 P C -1.111 176.250 177.300 0.102 0.000 1.258 198 P CA -0.604 62.573 63.100 0.129 0.000 0.824 198 P CB 2.046 33.839 31.700 0.154 0.000 1.038 199 L N 3.713 124.966 121.223 0.050 0.000 2.427 199 L HA 0.384 4.725 4.340 0.001 0.000 0.264 199 L C -0.855 175.995 176.870 -0.034 0.000 0.989 199 L CA -0.687 54.133 54.840 -0.034 0.000 0.865 199 L CB 0.560 42.513 42.059 -0.176 0.000 1.209 199 L HN 0.137 nan 8.230 nan 0.000 0.430 200 I N 3.467 124.012 120.570 -0.042 0.000 2.440 200 I HA 0.411 4.582 4.170 0.001 0.000 0.294 200 I C -0.370 175.727 176.117 -0.034 0.000 0.995 200 I CA -0.537 60.721 61.300 -0.071 0.000 1.306 200 I CB 1.135 39.081 38.000 -0.091 0.000 1.407 200 I HN 0.587 nan 8.210 nan 0.000 0.501 201 c N 3.971 122.562 118.600 -0.014 0.000 2.781 201 c HA 0.332 4.903 4.570 0.001 0.000 0.348 201 c C 0.277 174.392 174.090 0.041 0.000 1.051 201 c CA -0.993 55.331 56.329 -0.007 0.000 1.347 201 c CB -0.502 41.978 42.510 -0.050 0.000 1.846 201 c HN 1.005 nan 8.230 nan 0.000 0.473 202 N N 2.305 121.034 118.700 0.049 0.000 2.780 202 N HA -0.081 4.659 4.740 0.001 0.000 0.247 202 N C 0.442 176.049 175.510 0.162 0.000 1.076 202 N CA 0.954 54.060 53.050 0.093 0.000 0.688 202 N CB -0.913 37.628 38.487 0.091 0.000 0.957 202 N HN 1.587 nan 8.380 nan 0.000 0.551 209 L N 2.573 123.762 121.223 -0.056 0.000 2.342 209 L HA 0.328 4.668 4.340 0.001 0.000 0.285 209 L C 0.723 177.598 176.870 0.008 0.000 1.095 209 L CA 0.489 55.272 54.840 -0.096 0.000 0.843 209 L CB 0.904 42.902 42.059 -0.101 0.000 1.201 209 L HN 0.802 nan 8.230 nan 0.000 0.445 210 Q N 3.458 123.262 119.800 0.006 0.000 2.259 210 Q HA 0.408 4.748 4.340 0.001 0.000 0.201 210 Q C 0.478 176.555 176.000 0.128 0.000 0.938 210 Q CA 0.861 56.657 55.803 -0.011 0.000 0.872 210 Q CB 0.549 29.236 28.738 -0.084 0.000 0.971 210 Q HN 0.822 nan 8.270 nan 0.000 0.494 211 G N -1.206 107.729 108.800 0.225 0.000 2.645 211 G HA2 0.555 4.516 3.960 0.001 0.000 0.292 211 G HA3 0.555 4.516 3.960 0.001 0.000 0.292 211 G C -1.932 173.131 174.900 0.272 0.000 1.415 211 G CA -0.820 44.503 45.100 0.372 0.000 0.785 211 G HN 0.071 nan 8.290 nan 0.000 0.483 212 L N 0.224 121.623 121.223 0.294 0.000 2.362 212 L HA 0.493 4.833 4.340 0.001 0.000 0.271 212 L C 0.083 177.099 176.870 0.244 0.000 1.002 212 L CA -1.208 53.768 54.840 0.227 0.000 0.818 212 L CB 2.370 44.510 42.059 0.134 0.000 1.298 212 L HN 0.281 nan 8.230 nan 0.000 0.420 213 V N 2.021 122.058 119.914 0.204 0.000 2.434 213 V HA -0.043 4.078 4.120 0.001 0.000 0.281 213 V C 0.865 176.951 176.094 -0.015 0.000 1.005 213 V CA 0.760 63.055 62.300 -0.008 0.000 1.089 213 V CB 0.684 32.545 31.823 0.064 0.000 0.978 213 V HN 0.975 nan 8.190 nan 0.000 0.474 214 S N 4.775 120.398 115.700 -0.128 0.000 2.583 214 S HA 0.443 4.914 4.470 0.001 0.000 0.203 214 S C 0.151 174.874 174.600 0.206 0.000 0.952 214 S CA 0.457 58.730 58.200 0.123 0.000 0.887 214 S CB 0.320 63.560 63.200 0.068 0.000 0.857 214 S HN 0.743 nan 8.310 nan 0.000 0.611 215 F N -1.618 118.235 119.950 -0.163 0.000 2.985 215 F HA 0.793 5.321 4.527 0.001 0.000 0.322 215 F C -0.417 175.289 175.800 -0.157 0.000 1.187 215 F CA -0.317 57.603 58.000 -0.133 0.000 0.910 215 F CB 0.960 39.886 39.000 -0.123 0.000 1.411 215 F HN 0.432 nan 8.300 nan 0.000 0.492 216 G N 0.700 109.610 108.800 0.184 0.000 2.368 216 G HA2 0.396 4.356 3.960 0.001 0.000 0.293 216 G HA3 0.396 4.356 3.960 0.001 0.000 0.293 216 G C -2.215 172.846 174.900 0.267 0.000 1.467 216 G CA -1.329 43.855 45.100 0.140 0.000 0.804 216 G HN 0.758 nan 8.290 nan 0.000 0.535 217 K N -0.455 120.107 120.400 0.269 0.000 2.336 217 K HA 0.550 4.871 4.320 0.001 0.000 0.262 217 K C 0.352 177.009 176.600 0.095 0.000 0.992 217 K CA 0.507 56.886 56.287 0.154 0.000 0.927 217 K CB 1.018 33.562 32.500 0.075 0.000 0.956 217 K HN 0.807 nan 8.250 nan 0.000 0.495 218 A N 2.508 125.368 122.820 0.067 0.000 2.374 218 A HA 0.525 4.845 4.320 0.001 0.000 0.317 218 A C -2.050 175.554 177.584 0.034 0.000 1.094 218 A CA -1.419 50.648 52.037 0.050 0.000 0.765 218 A CB 0.648 19.677 19.000 0.047 0.000 1.268 218 A HN 0.615 nan 8.150 nan 0.000 0.438 219 P HA 0.129 nan 4.420 nan 0.000 0.323 219 P C 1.053 178.376 177.300 0.037 0.000 1.435 219 P CA 0.839 63.958 63.100 0.033 0.000 0.853 219 P CB -0.326 31.390 31.700 0.027 0.000 2.066 220 G N -0.302 108.520 108.800 0.036 0.000 2.485 220 G HA2 -0.275 3.686 3.960 0.001 0.000 0.315 220 G HA3 -0.275 3.686 3.960 0.001 0.000 0.315 220 G C 0.201 175.118 174.900 0.028 0.000 0.914 220 G CA 0.559 45.679 45.100 0.033 0.000 0.889 220 G HN 0.601 nan 8.290 nan 0.000 0.512 221 Q N -0.980 118.837 119.800 0.027 0.000 2.293 221 Q HA 0.453 4.793 4.340 0.001 0.000 0.251 221 Q C 0.560 176.571 176.000 0.019 0.000 0.930 221 Q CA -0.829 54.986 55.803 0.019 0.000 0.893 221 Q CB 1.946 30.693 28.738 0.014 0.000 1.215 221 Q HN 0.114 nan 8.270 nan 0.000 0.425 222 V N 2.003 121.925 119.914 0.013 0.000 2.599 222 V HA 0.113 4.233 4.120 0.001 0.000 0.300 222 V C 1.318 177.417 176.094 0.008 0.000 1.034 222 V CA 1.659 63.967 62.300 0.013 0.000 1.115 222 V CB 0.438 32.266 31.823 0.009 0.000 0.934 222 V HN 1.148 nan 8.190 nan 0.000 0.485 223 G N 3.871 112.679 108.800 0.012 0.000 2.184 223 G HA2 -0.201 3.760 3.960 0.001 0.000 0.264 223 G HA3 -0.201 3.760 3.960 0.001 0.000 0.264 223 G C 0.015 174.915 174.900 -0.001 0.000 0.975 223 G CA 0.065 45.167 45.100 0.005 0.000 0.642 223 G HN 1.050 nan 8.290 nan 0.000 0.536 224 V N 2.078 122.000 119.914 0.012 0.000 2.327 224 V HA 0.425 4.545 4.120 0.001 0.000 0.272 224 V C -1.533 174.607 176.094 0.076 0.000 1.019 224 V CA -1.411 60.898 62.300 0.014 0.000 0.814 224 V CB 1.507 33.327 31.823 -0.004 0.000 1.040 224 V HN 0.231 nan 8.190 nan 0.000 0.440 225 P HA 0.268 nan 4.420 nan 0.000 0.272 225 P C 0.348 177.727 177.300 0.131 0.000 1.240 225 P CA 0.280 63.459 63.100 0.130 0.000 0.791 225 P CB 1.218 33.001 31.700 0.138 0.000 0.978 226 G N -0.297 108.519 108.800 0.028 0.000 2.477 226 G HA2 0.497 4.458 3.960 0.001 0.000 0.304 226 G HA3 0.497 4.458 3.960 0.001 0.000 0.304 226 G C -0.776 173.857 174.900 -0.444 0.000 1.175 226 G CA -0.570 44.418 45.100 -0.187 0.000 0.907 226 G HN 0.344 nan 8.290 nan 0.000 0.509 227 V N 0.378 119.769 119.914 -0.872 0.000 2.532 227 V HA 0.531 4.651 4.120 0.001 0.000 0.295 227 V C -0.971 174.485 176.094 -1.065 0.000 1.041 227 V CA -0.518 61.163 62.300 -1.032 0.000 0.926 227 V CB 1.006 31.821 31.823 -1.680 0.000 0.992 227 V HN 0.617 nan 8.190 nan 0.000 0.457 228 Y N 0.166 120.056 120.300 -0.684 0.000 2.524 228 Y HA 0.447 4.998 4.550 0.001 0.000 0.347 228 Y C 0.630 176.336 175.900 -0.325 0.000 1.005 228 Y CA -0.863 56.919 58.100 -0.529 0.000 1.025 228 Y CB 1.937 39.932 38.460 -0.775 0.000 1.275 228 Y HN 0.553 nan 8.280 nan 0.000 0.460 229 T N 1.746 116.362 114.554 0.103 0.000 2.888 229 T HA -0.022 4.329 4.350 0.001 0.000 0.301 229 T C 0.235 175.208 174.700 0.454 0.000 1.001 229 T CA -0.170 62.067 62.100 0.227 0.000 1.147 229 T CB -0.064 68.901 68.868 0.162 0.000 0.931 229 T HN 0.394 nan 8.240 nan 0.000 0.541 230 N N 3.344 122.354 118.700 0.517 0.000 2.968 230 N HA 0.130 4.871 4.740 0.001 0.000 0.271 230 N C 1.183 176.904 175.510 0.350 0.000 1.174 230 N CA -0.335 53.023 53.050 0.513 0.000 1.096 230 N CB -0.512 38.195 38.487 0.367 0.000 1.403 230 N HN 0.550 nan 8.380 nan 0.000 0.522 231 L N 0.360 121.795 121.223 0.354 0.000 2.263 231 L HA -0.243 4.098 4.340 0.001 0.000 0.216 231 L C 2.124 179.096 176.870 0.170 0.000 1.111 231 L CA 0.815 55.853 54.840 0.331 0.000 0.773 231 L CB -0.721 41.479 42.059 0.235 0.000 0.906 231 L HN 0.615 nan 8.230 nan 0.000 0.439 232 c N -2.077 116.537 118.600 0.022 0.000 2.539 232 c HA 0.074 4.645 4.570 0.001 0.000 0.271 232 c C 2.088 176.109 174.090 -0.114 0.000 1.412 232 c CA -0.447 55.850 56.329 -0.054 0.000 1.729 232 c CB -0.785 41.651 42.510 -0.123 0.000 1.739 232 c HN 0.307 nan 8.230 nan 0.000 0.570 233 K N 0.121 120.400 120.400 -0.201 0.000 2.354 233 K HA 0.229 4.549 4.320 0.001 0.000 0.194 233 K C 0.138 176.352 176.600 -0.643 0.000 1.038 233 K CA 0.493 56.484 56.287 -0.492 0.000 1.052 233 K CB -0.044 31.996 32.500 -0.766 0.000 0.861 233 K HN 0.623 nan 8.250 nan 0.000 0.535 234 F N 0.956 120.954 119.950 0.081 0.000 2.735 234 F HA 0.076 4.604 4.527 0.001 0.000 0.304 234 F C 1.815 177.739 175.800 0.208 0.000 1.119 234 F CA -0.220 57.881 58.000 0.170 0.000 1.280 234 F CB -0.170 38.939 39.000 0.182 0.000 0.994 234 F HN -0.109 nan 8.300 nan 0.000 0.520 235 T N -2.121 112.561 114.554 0.214 0.000 2.622 235 T HA -0.301 4.049 4.350 0.001 0.000 0.266 235 T C 1.859 176.649 174.700 0.150 0.000 1.047 235 T CA 1.863 64.055 62.100 0.153 0.000 1.159 235 T CB -0.491 68.420 68.868 0.071 0.000 0.863 235 T HN 0.431 nan 8.240 nan 0.000 0.422 236 E N -0.071 120.209 120.200 0.135 0.000 2.086 236 E HA -0.231 4.120 4.350 0.001 0.000 0.200 236 E C 1.953 178.653 176.600 0.167 0.000 1.012 236 E CA 1.662 58.132 56.400 0.117 0.000 0.812 236 E CB -0.458 29.305 29.700 0.106 0.000 0.743 236 E HN 0.739 nan 8.360 nan 0.000 0.453 237 W N 1.123 122.479 121.300 0.093 0.000 2.355 237 W HA -0.143 4.517 4.660 0.000 0.000 0.309 237 W C 1.921 178.445 176.519 0.009 0.000 1.206 237 W CA 1.857 59.250 57.345 0.079 0.000 1.284 237 W CB -0.300 29.282 29.460 0.202 0.000 1.145 237 W HN 0.075 nan 8.180 nan 0.000 0.502 238 I N 0.443 121.140 120.570 0.212 0.000 2.264 238 I HA -0.295 3.876 4.170 0.001 0.000 0.248 238 I C 2.246 178.169 176.117 -0.324 0.000 1.111 238 I CA 1.726 62.960 61.300 -0.109 0.000 1.382 238 I CB -0.636 37.418 38.000 0.090 0.000 1.060 238 I HN 0.031 nan 8.210 nan 0.000 0.418 239 E N 1.404 121.501 120.200 -0.173 0.000 2.008 239 E HA -0.221 4.130 4.350 0.001 0.000 0.191 239 E C 2.084 178.530 176.600 -0.257 0.000 0.986 239 E CA 1.305 57.595 56.400 -0.183 0.000 0.807 239 E CB -0.159 29.497 29.700 -0.073 0.000 0.766 239 E HN 0.169 nan 8.360 nan 0.000 0.450 240 K N -0.690 119.580 120.400 -0.216 0.000 2.228 240 K HA -0.177 4.143 4.320 0.001 0.000 0.205 240 K C 1.693 178.091 176.600 -0.337 0.000 1.045 240 K CA 1.785 57.943 56.287 -0.215 0.000 0.931 240 K CB -0.122 32.291 32.500 -0.143 0.000 0.727 240 K HN 0.132 nan 8.250 nan 0.000 0.458 241 T N -0.369 113.844 114.554 -0.569 0.000 2.781 241 T HA -0.043 4.307 4.350 0.001 0.000 0.252 241 T C 1.756 176.022 174.700 -0.723 0.000 1.039 241 T CA 1.003 62.681 62.100 -0.703 0.000 1.147 241 T CB -0.119 68.051 68.868 -1.164 0.000 0.865 241 T HN -0.040 nan 8.240 nan 0.000 0.423 242 V N 1.567 120.897 119.914 -0.973 0.000 2.282 242 V HA -0.209 3.911 4.120 0.001 0.000 0.249 242 V C 2.464 178.277 176.094 -0.467 0.000 1.057 242 V CA 1.848 63.384 62.300 -1.274 0.000 1.032 242 V CB -0.534 30.619 31.823 -1.117 0.000 0.645 242 V HN 0.350 nan 8.190 nan 0.000 0.447 243 Q N 0.037 119.660 119.800 -0.296 0.000 1.669 243 Q HA 0.247 4.587 4.340 0.001 0.000 0.410 243 Q C 1.263 177.234 176.000 -0.047 0.000 0.936 243 Q CA 1.248 56.991 55.803 -0.101 0.000 0.895 243 Q CB -0.830 27.860 28.738 -0.080 0.000 0.941 243 Q HN 0.583 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.781 122.820 -0.064 0.000 2.254 244 A HA 0.000 4.320 4.320 0.001 0.000 0.244 244 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 244 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486