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 1bfo_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSF LSASVGDRVT LNcKASQNID KYLNWYQQKL GESPKLLIYN DATA SEQUENCE TNNLQTGIPS RFSGSGSGTD FTLTISSLQP EDVATYFcLQ HISRPRTFGT DATA SEQUENCE GTKLELKRAN AAPTVSIFPP STEQLATGGA SVVcLMNKFY PRDISVKWKI DATA SEQUENCE DGTERNGVLN SVTDQDSADS TYSMSSTLSL TKADYQSHNL YTcQVVHKTS DATA SEQUENCE SSPVVAKNFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 I N 1.142 121.713 120.570 0.001 0.000 2.312 2 I HA 0.200 4.371 4.170 0.002 0.000 0.291 2 I C 0.448 176.571 176.117 0.011 0.000 1.031 2 I CA -0.425 60.878 61.300 0.005 0.000 1.293 2 I CB 0.747 38.744 38.000 -0.004 0.000 1.403 2 I HN 0.037 nan 8.210 nan 0.000 0.484 3 K N 8.004 128.417 120.400 0.022 0.000 2.262 3 K HA 0.399 4.721 4.320 0.002 0.000 0.282 3 K C -0.670 175.952 176.600 0.037 0.000 1.066 3 K CA -0.623 55.682 56.287 0.030 0.000 0.901 3 K CB 0.668 33.188 32.500 0.034 0.000 1.089 3 K HN 0.465 nan 8.250 nan 0.000 0.476 4 M N 3.158 122.781 119.600 0.038 0.000 2.188 4 M HA 0.221 4.702 4.480 0.002 0.000 0.357 4 M C -0.410 175.933 176.300 0.072 0.000 1.204 4 M CA -0.280 55.044 55.300 0.040 0.000 1.095 4 M CB 1.158 33.763 32.600 0.009 0.000 1.604 4 M HN 0.513 nan 8.290 nan 0.000 0.464 5 T N 3.495 118.096 114.554 0.078 0.000 2.841 5 T HA 0.558 4.909 4.350 0.002 0.000 0.283 5 T C -0.246 174.523 174.700 0.115 0.000 1.000 5 T CA -0.705 61.454 62.100 0.097 0.000 0.977 5 T CB 2.047 70.968 68.868 0.088 0.000 0.979 5 T HN 0.509 nan 8.240 nan 0.000 0.446 6 Q N 1.076 120.957 119.800 0.136 0.000 2.377 6 Q HA 0.777 5.118 4.340 0.002 0.000 0.271 6 Q C -0.899 175.192 176.000 0.152 0.000 1.077 6 Q CA -0.852 55.050 55.803 0.164 0.000 0.820 6 Q CB 2.450 31.307 28.738 0.198 0.000 1.347 6 Q HN 0.591 nan 8.270 nan 0.000 0.444 7 S N 1.165 116.961 115.700 0.159 0.000 2.537 7 S HA 0.626 5.097 4.470 0.002 0.000 0.270 7 S C -2.696 171.973 174.600 0.115 0.000 1.142 7 S CA -1.195 57.081 58.200 0.127 0.000 0.870 7 S CB 1.669 64.933 63.200 0.106 0.000 1.112 7 S HN 0.409 nan 8.310 nan 0.000 0.466 8 P HA 0.298 nan 4.420 nan 0.000 0.293 8 P C 0.496 177.868 177.300 0.120 0.000 1.304 8 P CA -0.373 62.785 63.100 0.097 0.000 0.767 8 P CB 0.778 32.525 31.700 0.079 0.000 1.247 9 S N -0.991 114.795 115.700 0.144 0.000 2.388 9 S HA 0.036 4.507 4.470 0.002 0.000 0.223 9 S C 0.601 175.342 174.600 0.235 0.000 1.034 9 S CA 0.368 58.669 58.200 0.169 0.000 0.963 9 S CB -0.616 62.679 63.200 0.158 0.000 0.827 9 S HN 0.433 nan 8.310 nan 0.000 0.481 10 F N 1.328 121.315 119.950 0.063 0.000 2.508 10 F HA 0.756 5.284 4.527 0.001 0.000 0.325 10 F C -1.133 174.706 175.800 0.064 0.000 1.090 10 F CA -1.918 56.121 58.000 0.064 0.000 0.945 10 F CB 2.013 41.047 39.000 0.056 0.000 1.156 10 F HN 0.148 nan 8.300 nan 0.000 0.463 11 L N 4.835 125.522 121.223 -0.894 0.000 2.541 11 L HA 0.438 4.779 4.340 0.002 0.000 0.266 11 L C -1.461 174.977 176.870 -0.719 0.000 0.966 11 L CA -0.107 54.366 54.840 -0.611 0.000 0.871 11 L CB 1.624 43.528 42.059 -0.258 0.000 1.232 11 L HN 0.538 nan 8.230 nan 0.000 0.408 12 S N 4.012 119.394 115.700 -0.530 0.000 2.429 12 S HA 0.949 5.420 4.470 0.002 0.000 0.302 12 S C -0.400 174.139 174.600 -0.102 0.000 1.115 12 S CA 0.275 58.328 58.200 -0.245 0.000 1.095 12 S CB 0.633 63.811 63.200 -0.037 0.000 0.987 12 S HN 1.092 nan 8.310 nan 0.000 0.474 13 A N 3.897 126.674 122.820 -0.072 0.000 2.498 13 A HA 0.793 5.114 4.320 0.002 0.000 0.298 13 A C -0.283 177.278 177.584 -0.039 0.000 1.075 13 A CA -0.769 51.235 52.037 -0.055 0.000 0.714 13 A CB 1.555 20.507 19.000 -0.079 0.000 1.299 13 A HN 0.722 nan 8.150 nan 0.000 0.407 14 S N -0.013 115.664 115.700 -0.039 0.000 2.584 14 S HA 0.388 4.859 4.470 0.002 0.000 0.273 14 S C 0.446 175.012 174.600 -0.058 0.000 1.311 14 S CA -0.354 57.819 58.200 -0.046 0.000 1.034 14 S CB 1.447 64.624 63.200 -0.039 0.000 0.939 14 S HN 1.553 nan 8.310 nan 0.000 0.513 15 V N 3.160 123.036 119.914 -0.064 0.000 2.617 15 V HA 0.439 4.560 4.120 0.002 0.000 0.304 15 V C 1.218 177.273 176.094 -0.065 0.000 1.040 15 V CA 1.649 63.910 62.300 -0.065 0.000 1.149 15 V CB -0.101 31.683 31.823 -0.065 0.000 0.914 15 V HN 1.306 nan 8.190 nan 0.000 0.487 16 G N 4.159 112.915 108.800 -0.073 0.000 2.234 16 G HA2 -0.198 3.763 3.960 0.002 0.000 0.235 16 G HA3 -0.198 3.763 3.960 0.002 0.000 0.235 16 G C 0.015 174.868 174.900 -0.079 0.000 0.997 16 G CA 0.205 45.260 45.100 -0.075 0.000 0.623 16 G HN 0.834 nan 8.290 nan 0.000 0.514 17 D N 0.109 120.462 120.400 -0.077 0.000 2.384 17 D HA 0.507 5.148 4.640 0.002 0.000 0.244 17 D C 0.830 177.072 176.300 -0.097 0.000 1.251 17 D CA -0.096 53.858 54.000 -0.077 0.000 0.961 17 D CB 0.482 41.242 40.800 -0.067 0.000 1.116 17 D HN 0.326 nan 8.370 nan 0.000 0.484 18 R N 0.180 120.626 120.500 -0.090 0.000 2.221 18 R HA 0.456 4.797 4.340 0.002 0.000 0.327 18 R C -1.484 174.752 176.300 -0.106 0.000 1.033 18 R CA -0.399 55.639 56.100 -0.103 0.000 0.887 18 R CB 0.351 30.601 30.300 -0.084 0.000 1.057 18 R HN 0.123 nan 8.270 nan 0.000 0.455 19 V N 3.708 123.542 119.914 -0.133 0.000 2.680 19 V HA 0.543 4.664 4.120 0.002 0.000 0.309 19 V C -0.497 175.509 176.094 -0.148 0.000 1.052 19 V CA -0.701 61.517 62.300 -0.137 0.000 0.908 19 V CB 2.441 34.167 31.823 -0.160 0.000 1.001 19 V HN 0.857 nan 8.190 nan 0.000 0.431 20 T N 5.575 120.057 114.554 -0.121 0.000 2.840 20 T HA 0.618 4.969 4.350 0.002 0.000 0.287 20 T C -0.651 173.996 174.700 -0.088 0.000 0.991 20 T CA -0.283 61.751 62.100 -0.109 0.000 0.964 20 T CB 0.845 69.675 68.868 -0.064 0.000 0.954 20 T HN 0.360 nan 8.240 nan 0.000 0.438 21 L N 4.222 125.369 121.223 -0.125 0.000 2.296 21 L HA 0.540 4.881 4.340 0.002 0.000 0.286 21 L C 0.123 177.094 176.870 0.167 0.000 1.023 21 L CA -0.999 53.824 54.840 -0.028 0.000 0.812 21 L CB 1.022 42.985 42.059 -0.161 0.000 1.223 21 L HN 0.490 nan 8.230 nan 0.000 0.421 22 N N 1.932 120.770 118.700 0.229 0.000 2.443 22 N HA 0.426 5.167 4.740 0.002 0.000 0.295 22 N C -1.238 174.472 175.510 0.332 0.000 1.076 22 N CA -0.334 52.883 53.050 0.278 0.000 0.919 22 N CB 2.454 41.041 38.487 0.167 0.000 1.176 22 N HN 0.486 nan 8.380 nan 0.000 0.487 23 c N 1.938 120.737 118.600 0.333 0.000 2.516 23 c HA 0.442 5.013 4.570 0.002 0.000 0.338 23 c C -0.536 173.695 174.090 0.235 0.000 1.132 23 c CA -0.784 55.673 56.329 0.214 0.000 1.310 23 c CB 0.095 42.614 42.510 0.015 0.000 1.898 23 c HN 0.781 nan 8.230 nan 0.000 0.452 24 K N 4.350 124.851 120.400 0.169 0.000 2.259 24 K HA 0.836 5.157 4.320 0.002 0.000 0.252 24 K C -0.323 176.357 176.600 0.134 0.000 0.936 24 K CA -0.230 56.158 56.287 0.169 0.000 0.810 24 K CB 1.776 34.348 32.500 0.119 0.000 1.143 24 K HN 0.861 nan 8.250 nan 0.000 0.427 25 A N 1.882 124.796 122.820 0.157 0.000 2.281 25 A HA 0.363 4.684 4.320 0.002 0.000 0.329 25 A C 0.528 178.162 177.584 0.083 0.000 1.122 25 A CA -0.538 51.566 52.037 0.112 0.000 0.850 25 A CB 1.260 20.352 19.000 0.154 0.000 1.207 25 A HN 0.847 nan 8.150 nan 0.000 0.495 26 S N -0.566 115.169 115.700 0.059 0.000 2.395 26 S HA -0.012 4.460 4.470 0.002 0.000 0.225 26 S C 0.934 175.562 174.600 0.046 0.000 1.027 26 S CA 1.384 59.612 58.200 0.046 0.000 0.965 26 S CB -0.152 63.069 63.200 0.034 0.000 0.812 26 S HN 0.825 nan 8.310 nan 0.000 0.482 27 Q N 0.585 120.417 119.800 0.052 0.000 2.605 27 Q HA 0.346 4.687 4.340 0.002 0.000 0.296 27 Q C -1.138 174.906 176.000 0.073 0.000 1.056 27 Q CA -0.961 54.872 55.803 0.051 0.000 0.778 27 Q CB 0.735 29.494 28.738 0.036 0.000 1.497 27 Q HN 0.037 nan 8.270 nan 0.000 0.443 28 N N 0.929 119.668 118.700 0.066 0.000 2.447 28 N HA 0.022 4.764 4.740 0.002 0.000 0.263 28 N C -0.254 175.319 175.510 0.104 0.000 1.226 28 N CA 0.351 53.452 53.050 0.085 0.000 0.906 28 N CB 0.614 39.136 38.487 0.059 0.000 1.060 28 N HN 0.660 nan 8.380 nan 0.000 0.468 29 I N 2.719 123.386 120.570 0.162 0.000 4.082 29 I HA 0.068 4.239 4.170 0.002 0.000 0.337 29 I C 0.846 177.094 176.117 0.218 0.000 1.352 29 I CA 0.223 61.620 61.300 0.161 0.000 1.097 29 I CB -0.493 37.584 38.000 0.129 0.000 1.048 29 I HN 0.792 nan 8.210 nan 0.000 0.393 30 D N 1.486 122.007 120.400 0.202 0.000 3.935 30 D HA -0.358 4.283 4.640 0.002 0.000 0.149 30 D C 1.234 177.630 176.300 0.160 0.000 0.932 30 D CA 2.354 56.438 54.000 0.140 0.000 1.083 30 D CB -0.733 40.143 40.800 0.127 0.000 0.549 30 D HN 0.294 nan 8.370 nan 0.000 0.577 31 K N -0.531 119.832 120.400 -0.062 0.000 2.358 31 K HA 0.091 4.412 4.320 0.002 0.000 0.197 31 K C 0.337 176.816 176.600 -0.201 0.000 1.025 31 K CA -0.035 56.205 56.287 -0.077 0.000 1.104 31 K CB 0.066 32.455 32.500 -0.185 0.000 0.855 31 K HN 0.417 nan 8.250 nan 0.000 0.531 32 Y N 2.743 123.010 120.300 -0.056 0.000 2.532 32 Y HA 0.251 4.802 4.550 0.002 0.000 0.337 32 Y C -0.175 175.603 175.900 -0.204 0.000 1.274 32 Y CA -0.380 57.568 58.100 -0.254 0.000 1.817 32 Y CB -0.168 37.966 38.460 -0.544 0.000 1.769 32 Y HN 0.135 nan 8.280 nan 0.000 0.447 33 L N 1.960 123.182 121.223 -0.002 0.000 2.513 33 L HA 0.606 4.947 4.340 0.002 0.000 0.261 33 L C -1.748 175.024 176.870 -0.163 0.000 0.945 33 L CA -0.623 54.090 54.840 -0.211 0.000 0.848 33 L CB 1.752 43.306 42.059 -0.842 0.000 1.334 33 L HN 0.207 nan 8.230 nan 0.000 0.407 34 N N 2.543 121.112 118.700 -0.217 0.000 2.453 34 N HA 0.645 5.386 4.740 0.002 0.000 0.290 34 N C -2.018 173.265 175.510 -0.378 0.000 1.250 34 N CA -0.269 52.647 53.050 -0.223 0.000 0.815 34 N CB 1.389 39.748 38.487 -0.213 0.000 1.381 34 N HN 0.532 nan 8.380 nan 0.000 0.510 35 W N 0.278 121.415 121.300 -0.271 0.000 2.739 35 W HA 0.491 5.152 4.660 0.000 0.000 0.331 35 W C -1.034 175.276 176.519 -0.347 0.000 1.049 35 W CA -0.456 56.805 57.345 -0.139 0.000 1.234 35 W CB 0.951 30.383 29.460 -0.047 0.000 1.404 35 W HN 0.326 nan 8.180 nan 0.000 0.477 36 Y N 1.196 121.755 120.300 0.432 0.000 2.485 36 Y HA 0.397 4.949 4.550 0.002 0.000 0.345 36 Y C -0.072 175.962 175.900 0.222 0.000 0.998 36 Y CA -1.390 56.889 58.100 0.298 0.000 1.059 36 Y CB 2.151 40.798 38.460 0.311 0.000 1.234 36 Y HN 0.299 nan 8.280 nan 0.000 0.461 37 Q N 2.850 122.757 119.800 0.178 0.000 2.322 37 Q HA 0.345 4.686 4.340 0.002 0.000 0.265 37 Q C -1.404 174.554 176.000 -0.071 0.000 0.985 37 Q CA -0.839 54.862 55.803 -0.170 0.000 0.849 37 Q CB 1.575 30.210 28.738 -0.171 0.000 1.274 37 Q HN 0.805 nan 8.270 nan 0.000 0.449 38 Q N 4.178 123.892 119.800 -0.145 0.000 2.363 38 Q HA 0.334 4.675 4.340 0.002 0.000 0.265 38 Q C -1.293 174.664 176.000 -0.072 0.000 1.032 38 Q CA -0.506 55.286 55.803 -0.019 0.000 0.746 38 Q CB 1.221 30.032 28.738 0.122 0.000 1.237 38 Q HN 0.498 nan 8.270 nan 0.000 0.475 39 K N 1.806 122.181 120.400 -0.041 0.000 2.107 39 K HA 0.217 4.539 4.320 0.002 0.000 0.251 39 K C -0.238 176.365 176.600 0.004 0.000 1.012 39 K CA -0.747 55.527 56.287 -0.023 0.000 0.920 39 K CB 0.605 33.103 32.500 -0.004 0.000 1.033 39 K HN 0.547 nan 8.250 nan 0.000 0.478 40 L N 1.395 122.628 121.223 0.016 0.000 2.559 40 L HA 0.062 4.403 4.340 0.002 0.000 0.274 40 L C 0.837 177.719 176.870 0.020 0.000 1.205 40 L CA 1.578 56.434 54.840 0.026 0.000 0.907 40 L CB -0.397 41.683 42.059 0.035 0.000 1.153 40 L HN 0.871 nan 8.230 nan 0.000 0.490 41 G N 2.840 111.651 108.800 0.018 0.000 2.198 41 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 41 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 41 G C 0.078 174.982 174.900 0.008 0.000 1.025 41 G CA 0.582 45.689 45.100 0.011 0.000 0.769 41 G HN 0.742 nan 8.290 nan 0.000 0.507 42 E N -0.491 119.715 120.200 0.009 0.000 2.393 42 E HA 0.546 4.897 4.350 0.002 0.000 0.273 42 E C 0.039 176.643 176.600 0.006 0.000 0.918 42 E CA -0.419 55.986 56.400 0.008 0.000 0.773 42 E CB 1.618 31.325 29.700 0.012 0.000 1.275 42 E HN 0.463 nan 8.360 nan 0.000 0.451 43 S N 0.990 116.691 115.700 0.002 0.000 2.564 43 S HA 0.294 4.765 4.470 0.002 0.000 0.278 43 S C -2.357 172.254 174.600 0.018 0.000 1.333 43 S CA -1.157 57.039 58.200 -0.007 0.000 1.048 43 S CB 0.276 63.468 63.200 -0.013 0.000 0.900 43 S HN 0.179 nan 8.310 nan 0.000 0.505 44 P HA 0.066 nan 4.420 nan 0.000 0.264 44 P C -0.578 176.806 177.300 0.141 0.000 1.179 44 P CA 0.143 63.297 63.100 0.091 0.000 0.763 44 P CB 0.249 31.960 31.700 0.017 0.000 0.806 45 K N 2.443 122.975 120.400 0.219 0.000 2.371 45 K HA 0.528 4.849 4.320 0.002 0.000 0.251 45 K C -1.118 175.670 176.600 0.314 0.000 0.934 45 K CA -1.213 55.203 56.287 0.215 0.000 0.798 45 K CB 1.299 33.862 32.500 0.105 0.000 1.204 45 K HN 0.135 nan 8.250 nan 0.000 0.427 46 L N 4.228 125.612 121.223 0.269 0.000 2.418 46 L HA 0.132 4.473 4.340 0.002 0.000 0.274 46 L C 0.165 177.007 176.870 -0.046 0.000 1.135 46 L CA 0.157 55.016 54.840 0.032 0.000 0.870 46 L CB 0.165 42.267 42.059 0.072 0.000 1.154 46 L HN 0.928 nan 8.230 nan 0.000 0.462 47 L N 5.095 126.240 121.223 -0.131 0.000 2.265 47 L HA 0.323 4.664 4.340 0.002 0.000 0.195 47 L C 0.207 177.028 176.870 -0.081 0.000 1.083 47 L CA 0.385 55.142 54.840 -0.138 0.000 0.798 47 L CB 0.210 42.152 42.059 -0.195 0.000 0.989 47 L HN 0.503 nan 8.230 nan 0.000 0.472 48 I N -1.393 119.161 120.570 -0.026 0.000 2.802 48 I HA 0.225 4.396 4.170 0.002 0.000 0.298 48 I C -1.544 174.620 176.117 0.078 0.000 1.176 48 I CA -0.899 60.413 61.300 0.019 0.000 1.025 48 I CB 2.416 40.459 38.000 0.071 0.000 1.243 48 I HN -0.054 nan 8.210 nan 0.000 0.424 49 Y N 2.934 123.232 120.300 -0.004 0.000 2.391 49 Y HA 0.573 5.125 4.550 0.002 0.000 0.341 49 Y C -0.265 175.668 175.900 0.055 0.000 0.965 49 Y CA -1.376 56.722 58.100 -0.004 0.000 1.067 49 Y CB 1.149 39.596 38.460 -0.022 0.000 1.199 49 Y HN 0.610 nan 8.280 nan 0.000 0.450 50 N N 3.235 122.078 118.700 0.239 0.000 2.621 50 N HA -0.259 4.482 4.740 0.002 0.000 0.269 50 N C 0.853 176.400 175.510 0.061 0.000 1.154 50 N CA 1.524 54.652 53.050 0.130 0.000 0.696 50 N CB -1.283 37.287 38.487 0.138 0.000 0.878 50 N HN 1.449 nan 8.380 nan 0.000 0.550 51 T N -1.710 112.905 114.554 0.101 0.000 10.334 51 T HA -0.400 3.952 4.350 0.002 0.000 0.417 51 T C 0.459 175.280 174.700 0.202 0.000 1.453 51 T CA 2.603 64.846 62.100 0.239 0.000 2.443 51 T CB -1.593 67.530 68.868 0.424 0.000 2.935 51 T HN 0.954 nan 8.240 nan 0.000 1.124 52 N N -0.400 118.335 118.700 0.057 0.000 2.453 52 N HA 0.180 4.921 4.740 0.002 0.000 0.267 52 N C -1.033 174.399 175.510 -0.130 0.000 1.482 52 N CA -0.800 52.247 53.050 -0.004 0.000 0.841 52 N CB 0.548 39.044 38.487 0.016 0.000 1.408 52 N HN 0.331 nan 8.380 nan 0.000 0.490 53 N N 1.695 120.213 118.700 -0.303 0.000 2.446 53 N HA 0.306 5.047 4.740 0.002 0.000 0.265 53 N C -0.383 174.848 175.510 -0.466 0.000 0.975 53 N CA -0.351 52.388 53.050 -0.519 0.000 0.928 53 N CB 2.316 40.142 38.487 -1.101 0.000 1.160 53 N HN 0.224 nan 8.380 nan 0.000 0.495 54 L N 1.360 122.452 121.223 -0.218 0.000 2.464 54 L HA 0.102 4.443 4.340 0.002 0.000 0.264 54 L C 0.887 177.726 176.870 -0.051 0.000 1.199 54 L CA -0.111 54.672 54.840 -0.096 0.000 0.818 54 L CB 0.522 42.572 42.059 -0.015 0.000 1.102 54 L HN 0.409 nan 8.230 nan 0.000 0.473 55 Q N 0.705 120.536 119.800 0.053 0.000 2.193 55 Q HA 0.238 4.579 4.340 0.002 0.000 0.246 55 Q C -0.720 175.340 176.000 0.100 0.000 0.959 55 Q CA -0.401 55.501 55.803 0.163 0.000 0.904 55 Q CB 1.416 30.246 28.738 0.153 0.000 1.238 55 Q HN 0.571 nan 8.270 nan 0.000 0.469 56 T N 1.894 116.511 114.554 0.105 0.000 2.908 56 T HA 0.379 4.730 4.350 0.002 0.000 0.301 56 T C 0.846 175.582 174.700 0.060 0.000 1.019 56 T CA 1.050 63.193 62.100 0.073 0.000 1.152 56 T CB -0.189 68.717 68.868 0.064 0.000 0.966 56 T HN 0.957 nan 8.240 nan 0.000 0.540 57 G N 2.827 111.660 108.800 0.054 0.000 2.179 57 G HA2 -0.234 3.727 3.960 0.002 0.000 0.260 57 G HA3 -0.234 3.727 3.960 0.002 0.000 0.260 57 G C 0.161 175.100 174.900 0.064 0.000 0.977 57 G CA 0.108 45.240 45.100 0.053 0.000 0.641 57 G HN 0.887 nan 8.290 nan 0.000 0.533 58 I N 2.244 122.858 120.570 0.073 0.000 2.385 58 I HA 0.547 4.718 4.170 0.002 0.000 0.294 58 I C -1.464 174.748 176.117 0.158 0.000 0.988 58 I CA -2.549 58.815 61.300 0.107 0.000 1.265 58 I CB 1.448 39.481 38.000 0.054 0.000 1.388 58 I HN -0.006 nan 8.210 nan 0.000 0.480 59 P HA -0.011 nan 4.420 nan 0.000 0.266 59 P C 0.444 177.822 177.300 0.131 0.000 1.193 59 P CA -0.051 63.138 63.100 0.149 0.000 0.770 59 P CB 0.701 32.473 31.700 0.119 0.000 0.836 60 S N 2.182 117.901 115.700 0.031 0.000 2.547 60 S HA -0.147 4.324 4.470 0.002 0.000 0.235 60 S C 1.518 176.075 174.600 -0.071 0.000 0.980 60 S CA 0.265 58.464 58.200 -0.001 0.000 0.941 60 S CB -0.689 62.501 63.200 -0.016 0.000 0.763 60 S HN 0.660 nan 8.310 nan 0.000 0.532 61 R N -0.244 120.148 120.500 -0.181 0.000 2.316 61 R HA 0.172 4.513 4.340 0.002 0.000 0.202 61 R C -0.626 175.403 176.300 -0.451 0.000 1.029 61 R CA 0.196 56.099 56.100 -0.330 0.000 1.018 61 R CB -0.419 29.624 30.300 -0.428 0.000 0.888 61 R HN 0.377 nan 8.270 nan 0.000 0.471 62 F N 1.624 121.518 119.950 -0.094 0.000 2.421 62 F HA 0.402 4.930 4.527 0.001 0.000 0.337 62 F C 0.330 176.051 175.800 -0.131 0.000 1.105 62 F CA -0.456 57.463 58.000 -0.135 0.000 1.049 62 F CB 1.893 40.821 39.000 -0.120 0.000 1.139 62 F HN 0.085 nan 8.300 nan 0.000 0.479 63 S N 0.608 116.329 115.700 0.035 0.000 2.565 63 S HA 0.907 5.379 4.470 0.002 0.000 0.269 63 S C -0.809 173.751 174.600 -0.067 0.000 1.153 63 S CA -0.848 57.342 58.200 -0.017 0.000 0.835 63 S CB 1.601 64.780 63.200 -0.035 0.000 1.122 63 S HN 0.970 nan 8.310 nan 0.000 0.462 64 G N -0.008 108.779 108.800 -0.020 0.000 2.605 64 G HA2 0.862 4.823 3.960 0.002 0.000 0.296 64 G HA3 0.862 4.823 3.960 0.002 0.000 0.296 64 G C -0.655 174.308 174.900 0.104 0.000 1.304 64 G CA -0.271 44.857 45.100 0.047 0.000 0.941 64 G HN 1.798 nan 8.290 nan 0.000 0.475 65 S N -1.589 114.222 115.700 0.185 0.000 2.761 65 S HA 0.896 5.367 4.470 0.002 0.000 0.290 65 S C 0.196 174.882 174.600 0.143 0.000 1.222 65 S CA 0.429 58.707 58.200 0.130 0.000 0.954 65 S CB 0.957 64.185 63.200 0.046 0.000 1.281 65 S HN 2.757 nan 8.310 nan 0.000 0.527 66 G N -0.209 108.576 108.800 -0.025 0.000 2.712 66 G HA2 0.392 4.353 3.960 0.002 0.000 0.683 66 G HA3 0.392 4.353 3.960 0.002 0.000 0.683 66 G C -0.389 174.245 174.900 -0.443 0.000 1.320 66 G CA 0.057 45.013 45.100 -0.241 0.000 0.847 66 G HN 1.991 nan 8.290 nan 0.000 0.553 67 S N -0.855 114.434 115.700 -0.684 0.000 2.556 67 S HA 0.754 5.225 4.470 0.002 0.000 0.280 67 S C 0.938 175.257 174.600 -0.467 0.000 1.141 67 S CA 1.379 59.247 58.200 -0.553 0.000 0.883 67 S CB 0.890 63.975 63.200 -0.192 0.000 1.103 67 S HN 3.013 nan 8.310 nan 0.000 0.453 68 G N 2.940 111.609 108.800 -0.218 0.000 5.259 68 G HA2 -0.329 3.632 3.960 0.002 0.000 0.288 68 G HA3 -0.329 3.632 3.960 0.002 0.000 0.288 68 G C 0.964 175.910 174.900 0.076 0.000 1.534 68 G CA 1.299 46.382 45.100 -0.029 0.000 1.031 68 G HN 1.919 nan 8.290 nan 0.000 0.724 69 T N -1.941 112.588 114.554 -0.043 0.000 2.958 69 T HA 0.479 4.830 4.350 0.002 0.000 0.256 69 T C 0.128 174.873 174.700 0.075 0.000 0.983 69 T CA 1.152 63.309 62.100 0.094 0.000 0.924 69 T CB 0.807 69.707 68.868 0.053 0.000 1.136 69 T HN 0.468 nan 8.240 nan 0.000 0.506 70 D N 0.523 120.799 120.400 -0.206 0.000 2.505 70 D HA 0.656 5.297 4.640 0.002 0.000 0.249 70 D C -1.393 174.652 176.300 -0.425 0.000 1.082 70 D CA -0.369 53.559 54.000 -0.120 0.000 0.839 70 D CB 1.429 42.188 40.800 -0.068 0.000 1.317 70 D HN 0.175 nan 8.370 nan 0.000 0.497 71 F N 0.266 120.280 119.950 0.106 0.000 2.603 71 F HA 0.690 5.219 4.527 0.004 0.000 0.317 71 F C 0.219 176.191 175.800 0.288 0.000 1.066 71 F CA -0.692 57.415 58.000 0.179 0.000 0.941 71 F CB 2.464 41.566 39.000 0.171 0.000 1.291 71 F HN 0.025 nan 8.300 nan 0.000 0.472 72 T N 2.436 117.291 114.554 0.501 0.000 2.933 72 T HA 0.582 4.933 4.350 0.002 0.000 0.305 72 T C -1.875 172.909 174.700 0.140 0.000 1.092 72 T CA -0.472 61.822 62.100 0.324 0.000 1.008 72 T CB 1.989 70.934 68.868 0.129 0.000 1.102 72 T HN 0.443 nan 8.240 nan 0.000 0.469 73 L N 2.525 123.586 121.223 -0.270 0.000 2.341 73 L HA 0.797 5.138 4.340 0.002 0.000 0.278 73 L C -0.651 175.988 176.870 -0.384 0.000 1.005 73 L CA 0.144 54.559 54.840 -0.708 0.000 0.818 73 L CB 1.926 42.974 42.059 -1.685 0.000 1.259 73 L HN 0.660 nan 8.230 nan 0.000 0.418 74 T N 6.108 120.502 114.554 -0.267 0.000 2.879 74 T HA 0.609 4.960 4.350 0.002 0.000 0.290 74 T C -0.571 174.011 174.700 -0.196 0.000 0.993 74 T CA -0.187 61.797 62.100 -0.194 0.000 0.975 74 T CB 0.968 69.760 68.868 -0.127 0.000 0.981 74 T HN 0.402 nan 8.240 nan 0.000 0.439 75 I N 2.935 123.365 120.570 -0.234 0.000 2.355 75 I HA 0.231 4.402 4.170 0.002 0.000 0.288 75 I C 1.644 177.610 176.117 -0.253 0.000 0.999 75 I CA -0.653 60.450 61.300 -0.329 0.000 1.163 75 I CB 1.876 39.647 38.000 -0.381 0.000 1.316 75 I HN 0.760 nan 8.210 nan 0.000 0.454 76 S N 3.643 119.194 115.700 -0.248 0.000 2.363 76 S HA -0.117 4.354 4.470 0.002 0.000 0.218 76 S C 1.010 175.509 174.600 -0.168 0.000 1.035 76 S CA 0.708 58.802 58.200 -0.177 0.000 1.043 76 S CB -0.100 63.004 63.200 -0.160 0.000 0.986 76 S HN 0.574 nan 8.310 nan 0.000 0.423 77 S N 0.888 116.473 115.700 -0.192 0.000 2.640 77 S HA 0.542 5.013 4.470 0.002 0.000 0.320 77 S C -0.816 173.676 174.600 -0.179 0.000 1.097 77 S CA -0.842 57.263 58.200 -0.157 0.000 1.092 77 S CB 0.585 63.710 63.200 -0.125 0.000 0.988 77 S HN 0.489 nan 8.310 nan 0.000 0.470 78 L N 5.801 126.933 121.223 -0.152 0.000 2.584 78 L HA 0.244 4.585 4.340 0.002 0.000 0.272 78 L C 0.023 176.834 176.870 -0.098 0.000 1.195 78 L CA 0.981 55.742 54.840 -0.133 0.000 0.920 78 L CB 0.347 42.346 42.059 -0.101 0.000 1.173 78 L HN 0.605 nan 8.230 nan 0.000 0.489 79 Q N 7.393 127.142 119.800 -0.085 0.000 2.205 79 Q HA 0.392 4.733 4.340 0.002 0.000 0.249 79 Q C -1.767 174.223 176.000 -0.017 0.000 0.948 79 Q CA -2.014 53.759 55.803 -0.050 0.000 0.895 79 Q CB 0.670 29.384 28.738 -0.040 0.000 1.249 79 Q HN 0.448 nan 8.270 nan 0.000 0.458 80 P HA -0.118 nan 4.420 nan 0.000 0.226 80 P C 0.375 177.687 177.300 0.019 0.000 1.153 80 P CA 1.022 64.116 63.100 -0.010 0.000 0.777 80 P CB 0.481 32.164 31.700 -0.029 0.000 0.794 81 E N 0.015 120.235 120.200 0.034 0.000 2.320 81 E HA 0.031 4.382 4.350 0.002 0.000 0.189 81 E C -0.198 176.472 176.600 0.115 0.000 1.100 81 E CA 0.149 56.585 56.400 0.060 0.000 1.009 81 E CB -0.499 29.234 29.700 0.056 0.000 1.145 81 E HN 0.164 nan 8.360 nan 0.000 0.454 82 D N 0.164 120.641 120.400 0.129 0.000 2.500 82 D HA 0.090 4.731 4.640 0.002 0.000 0.217 82 D C 0.048 176.499 176.300 0.252 0.000 1.159 82 D CA -0.135 54.008 54.000 0.238 0.000 0.828 82 D CB 0.998 41.914 40.800 0.193 0.000 1.039 82 D HN -0.011 nan 8.370 nan 0.000 0.512 83 V N 1.414 121.416 119.914 0.148 0.000 2.485 83 V HA 0.556 4.677 4.120 0.002 0.000 0.287 83 V C 0.640 176.808 176.094 0.124 0.000 1.022 83 V CA 0.174 62.557 62.300 0.137 0.000 1.067 83 V CB 0.273 32.148 31.823 0.086 0.000 0.967 83 V HN 0.284 nan 8.190 nan 0.000 0.479 84 A N 4.417 127.317 122.820 0.133 0.000 2.375 84 A HA 0.684 5.005 4.320 0.002 0.000 0.299 84 A C -0.494 177.026 177.584 -0.106 0.000 1.044 84 A CA -0.564 51.446 52.037 -0.046 0.000 0.585 84 A CB 0.801 19.665 19.000 -0.227 0.000 1.438 84 A HN 0.537 nan 8.150 nan 0.000 0.574 85 T N 0.403 114.778 114.554 -0.298 0.000 2.895 85 T HA 0.687 5.039 4.350 0.002 0.000 0.283 85 T C -1.540 172.770 174.700 -0.650 0.000 1.014 85 T CA 0.229 62.149 62.100 -0.301 0.000 1.037 85 T CB 0.599 69.316 68.868 -0.252 0.000 1.006 85 T HN 0.387 nan 8.240 nan 0.000 0.468 86 Y N 1.030 121.157 120.300 -0.287 0.000 2.425 86 Y HA 0.633 5.185 4.550 0.002 0.000 0.344 86 Y C -0.757 174.981 175.900 -0.269 0.000 0.969 86 Y CA -1.110 56.919 58.100 -0.119 0.000 1.052 86 Y CB 1.382 39.880 38.460 0.064 0.000 1.215 86 Y HN 0.509 nan 8.280 nan 0.000 0.451 87 F N 1.519 121.762 119.950 0.488 0.000 2.520 87 F HA 0.504 5.032 4.527 0.002 0.000 0.322 87 F C -0.254 175.749 175.800 0.339 0.000 1.103 87 F CA -1.272 56.973 58.000 0.409 0.000 0.926 87 F CB 1.336 40.573 39.000 0.395 0.000 1.154 87 F HN 0.409 nan 8.300 nan 0.000 0.453 88 c N 4.966 123.738 118.600 0.286 0.000 2.350 88 c HA 0.813 5.385 4.570 0.002 0.000 0.348 88 c C -0.762 173.259 174.090 -0.115 0.000 1.260 88 c CA -0.611 55.547 56.329 -0.286 0.000 1.966 88 c CB 0.013 42.269 42.510 -0.424 0.000 2.380 88 c HN 0.709 nan 8.230 nan 0.000 0.535 89 L N 6.047 127.109 121.223 -0.269 0.000 2.404 89 L HA 0.424 4.765 4.340 0.002 0.000 0.272 89 L C -0.461 176.265 176.870 -0.241 0.000 0.980 89 L CA 0.196 54.840 54.840 -0.326 0.000 0.836 89 L CB 1.372 43.237 42.059 -0.323 0.000 1.238 89 L HN 0.744 nan 8.230 nan 0.000 0.408 90 Q N 4.846 124.521 119.800 -0.208 0.000 2.294 90 Q HA 0.254 4.595 4.340 0.002 0.000 0.257 90 Q C -1.057 174.942 176.000 -0.002 0.000 0.955 90 Q CA 0.068 55.806 55.803 -0.108 0.000 0.936 90 Q CB 0.581 29.254 28.738 -0.108 0.000 1.188 90 Q HN 0.839 nan 8.270 nan 0.000 0.420 91 H N 4.644 123.651 119.070 -0.105 0.000 2.779 91 H HA 0.245 4.802 4.556 0.002 0.000 0.230 91 H C 0.147 175.393 175.328 -0.136 0.000 1.365 91 H CA -0.324 55.661 56.048 -0.104 0.000 1.086 91 H CB -0.402 29.306 29.762 -0.089 0.000 2.038 91 H HN 0.680 nan 8.280 nan 0.000 0.558 92 I N 0.173 120.570 120.570 -0.288 0.000 2.585 92 I HA 0.087 4.258 4.170 0.002 0.000 0.254 92 I C -0.256 175.700 176.117 -0.268 0.000 1.129 92 I CA 0.388 61.434 61.300 -0.423 0.000 1.455 92 I CB 0.497 38.371 38.000 -0.211 0.000 1.111 92 I HN 0.097 nan 8.210 nan 0.000 0.433 93 S N 0.278 115.890 115.700 -0.146 0.000 2.566 93 S HA 0.571 5.042 4.470 0.002 0.000 0.298 93 S C -0.625 173.937 174.600 -0.062 0.000 1.083 93 S CA -0.635 57.508 58.200 -0.095 0.000 0.978 93 S CB 1.917 65.079 63.200 -0.065 0.000 1.073 93 S HN 0.117 nan 8.310 nan 0.000 0.491 94 R N 2.403 122.873 120.500 -0.050 0.000 2.410 94 R HA 0.470 4.811 4.340 0.002 0.000 0.288 94 R C -2.177 174.107 176.300 -0.026 0.000 1.051 94 R CA -1.405 54.674 56.100 -0.034 0.000 1.021 94 R CB 0.115 30.396 30.300 -0.030 0.000 1.032 94 R HN 0.415 nan 8.270 nan 0.000 0.481 95 P HA 0.175 nan 4.420 nan 0.000 0.278 95 P C -0.965 176.323 177.300 -0.020 0.000 1.238 95 P CA -0.485 62.606 63.100 -0.015 0.000 0.794 95 P CB 0.882 32.578 31.700 -0.005 0.000 0.955 96 R N 0.784 121.269 120.500 -0.025 0.000 2.442 96 R HA 0.364 4.705 4.340 0.002 0.000 0.291 96 R C 0.579 176.845 176.300 -0.056 0.000 1.069 96 R CA 0.090 56.158 56.100 -0.054 0.000 1.022 96 R CB 0.161 30.415 30.300 -0.077 0.000 0.976 96 R HN 0.560 nan 8.270 nan 0.000 0.443 97 T N -0.274 114.228 114.554 -0.088 0.000 2.863 97 T HA 0.541 4.892 4.350 0.002 0.000 0.285 97 T C -0.385 174.243 174.700 -0.120 0.000 1.009 97 T CA -0.789 61.292 62.100 -0.032 0.000 0.989 97 T CB 0.945 69.814 68.868 0.001 0.000 1.004 97 T HN 0.203 nan 8.240 nan 0.000 0.455 98 F N 0.704 120.616 119.950 -0.064 0.000 2.408 98 F HA 0.690 5.218 4.527 0.002 0.000 0.325 98 F C 1.326 177.129 175.800 0.004 0.000 1.082 98 F CA -0.330 57.635 58.000 -0.057 0.000 1.032 98 F CB 1.178 40.071 39.000 -0.179 0.000 1.259 98 F HN 0.975 nan 8.300 nan 0.000 0.503 99 G N -0.675 108.296 108.800 0.286 0.000 2.528 99 G HA2 0.369 4.330 3.960 0.002 0.000 0.289 99 G HA3 0.369 4.330 3.960 0.002 0.000 0.289 99 G C 0.728 175.847 174.900 0.366 0.000 1.192 99 G CA -0.070 45.178 45.100 0.247 0.000 0.921 99 G HN 0.745 nan 8.290 nan 0.000 0.512 100 T N -2.364 112.357 114.554 0.278 0.000 2.977 100 T HA 0.319 4.670 4.350 0.002 0.000 0.271 100 T C 1.341 176.281 174.700 0.401 0.000 1.105 100 T CA 1.017 63.291 62.100 0.289 0.000 1.116 100 T CB -0.644 68.337 68.868 0.188 0.000 0.878 100 T HN 2.316 nan 8.240 nan 0.000 0.509 101 G N -0.258 108.752 108.800 0.350 0.000 2.721 101 G HA2 0.087 4.048 3.960 0.002 0.000 0.686 101 G HA3 0.087 4.048 3.960 0.002 0.000 0.686 101 G C -0.590 174.313 174.900 0.004 0.000 1.236 101 G CA -0.540 44.531 45.100 -0.048 0.000 0.786 101 G HN 0.585 nan 8.290 nan 0.000 0.616 102 T N 1.840 116.375 114.554 -0.032 0.000 2.881 102 T HA 0.562 4.913 4.350 0.002 0.000 0.290 102 T C 0.028 174.796 174.700 0.112 0.000 1.000 102 T CA -0.643 61.516 62.100 0.097 0.000 0.978 102 T CB 1.814 70.773 68.868 0.151 0.000 0.997 102 T HN 0.691 nan 8.240 nan 0.000 0.443 103 K N 3.144 123.639 120.400 0.157 0.000 2.263 103 K HA 0.462 4.783 4.320 0.002 0.000 0.272 103 K C -0.958 175.726 176.600 0.139 0.000 1.033 103 K CA -0.811 55.595 56.287 0.198 0.000 0.884 103 K CB 0.573 33.255 32.500 0.303 0.000 1.107 103 K HN 0.303 nan 8.250 nan 0.000 0.460 104 L N 4.745 126.059 121.223 0.152 0.000 2.268 104 L HA 0.247 4.588 4.340 0.002 0.000 0.289 104 L C -0.302 176.601 176.870 0.055 0.000 1.064 104 L CA 0.275 55.145 54.840 0.050 0.000 0.824 104 L CB 0.841 43.001 42.059 0.170 0.000 1.202 104 L HN 0.642 nan 8.230 nan 0.000 0.433 105 E N 3.995 124.150 120.200 -0.074 0.000 2.214 105 E HA 0.243 4.594 4.350 0.002 0.000 0.274 105 E C -1.513 175.113 176.600 0.044 0.000 0.977 105 E CA -0.885 55.572 56.400 0.096 0.000 0.827 105 E CB 1.827 31.697 29.700 0.284 0.000 1.130 105 E HN 0.491 nan 8.360 nan 0.000 0.394 106 L N 5.447 126.720 121.223 0.083 0.000 2.313 106 L HA 0.270 4.611 4.340 0.002 0.000 0.273 106 L C -0.472 176.386 176.870 -0.020 0.000 1.028 106 L CA -0.635 54.214 54.840 0.015 0.000 0.871 106 L CB 0.346 42.395 42.059 -0.016 0.000 1.242 106 L HN 0.361 nan 8.230 nan 0.000 0.434 107 K N 4.179 124.578 120.400 -0.000 0.000 2.579 107 K HA -0.047 4.274 4.320 0.002 0.000 0.277 107 K C 0.017 176.459 176.600 -0.264 0.000 0.985 107 K CA 0.694 56.949 56.287 -0.053 0.000 1.088 107 K CB 0.286 32.784 32.500 -0.003 0.000 0.836 107 K HN 0.658 nan 8.250 nan 0.000 0.487 108 R N -0.162 120.004 120.500 -0.558 0.000 2.817 108 R HA 0.519 4.860 4.340 0.002 0.000 0.268 108 R C -0.962 175.105 176.300 -0.388 0.000 1.027 108 R CA -0.887 54.843 56.100 -0.616 0.000 0.928 108 R CB 1.771 31.439 30.300 -1.054 0.000 1.228 108 R HN 0.673 nan 8.270 nan 0.000 0.469 109 A N 1.435 124.125 122.820 -0.217 0.000 2.371 109 A HA 0.289 4.610 4.320 0.002 0.000 0.257 109 A C -0.362 177.246 177.584 0.039 0.000 1.089 109 A CA -0.431 51.576 52.037 -0.049 0.000 0.794 109 A CB 0.158 19.138 19.000 -0.034 0.000 1.029 109 A HN 0.632 nan 8.150 nan 0.000 0.488 110 N N 0.006 118.799 118.700 0.155 0.000 2.374 110 N HA 0.403 5.144 4.740 0.002 0.000 0.241 110 N C -0.287 175.353 175.510 0.216 0.000 1.262 110 N CA 1.211 54.423 53.050 0.269 0.000 0.880 110 N CB 0.582 39.197 38.487 0.214 0.000 1.105 110 N HN 0.867 nan 8.380 nan 0.000 0.438 111 A N 0.221 123.224 122.820 0.303 0.000 2.402 111 A HA 0.736 5.057 4.320 0.002 0.000 0.291 111 A C -0.596 177.132 177.584 0.240 0.000 1.051 111 A CA -0.741 51.425 52.037 0.216 0.000 0.716 111 A CB 0.849 19.950 19.000 0.168 0.000 1.223 111 A HN 0.697 nan 8.150 nan 0.000 0.425 112 A N 3.952 126.872 122.820 0.167 0.000 2.322 112 A HA 0.831 5.152 4.320 0.002 0.000 0.269 112 A C -2.260 175.362 177.584 0.063 0.000 1.094 112 A CA -1.437 50.673 52.037 0.121 0.000 0.807 112 A CB -0.018 19.044 19.000 0.104 0.000 1.047 112 A HN 0.622 nan 8.150 nan 0.000 0.487 113 P HA 0.252 nan 4.420 nan 0.000 0.281 113 P C -0.585 176.732 177.300 0.029 0.000 1.249 113 P CA -0.100 63.026 63.100 0.045 0.000 0.810 113 P CB 0.977 32.652 31.700 -0.042 0.000 1.008 114 T N 1.495 116.082 114.554 0.055 0.000 2.743 114 T HA 0.309 4.660 4.350 0.002 0.000 0.293 114 T C 0.177 174.896 174.700 0.032 0.000 0.945 114 T CA -0.209 61.913 62.100 0.037 0.000 1.030 114 T CB 0.239 69.136 68.868 0.048 0.000 0.912 114 T HN 0.094 nan 8.240 nan 0.000 0.483 115 V N 2.937 122.850 119.914 -0.001 0.000 2.630 115 V HA 0.773 4.894 4.120 0.002 0.000 0.305 115 V C 0.185 176.259 176.094 -0.034 0.000 1.046 115 V CA -0.643 61.645 62.300 -0.020 0.000 0.934 115 V CB 2.050 33.838 31.823 -0.060 0.000 1.003 115 V HN 0.836 nan 8.190 nan 0.000 0.451 116 S N 2.855 118.530 115.700 -0.042 0.000 2.566 116 S HA 0.675 5.146 4.470 0.002 0.000 0.273 116 S C -1.285 173.178 174.600 -0.228 0.000 1.157 116 S CA -0.414 57.695 58.200 -0.151 0.000 0.938 116 S CB 1.323 64.498 63.200 -0.043 0.000 1.087 116 S HN 0.687 nan 8.310 nan 0.000 0.474 117 I N 3.965 124.299 120.570 -0.393 0.000 2.509 117 I HA 0.684 4.855 4.170 0.002 0.000 0.293 117 I C -1.886 173.896 176.117 -0.559 0.000 1.020 117 I CA -0.984 60.184 61.300 -0.221 0.000 1.088 117 I CB 1.003 39.041 38.000 0.064 0.000 1.267 117 I HN 0.617 nan 8.210 nan 0.000 0.430 118 F N 7.898 127.857 119.950 0.016 0.000 2.507 118 F HA 0.536 5.064 4.527 0.002 0.000 0.328 118 F C -2.204 173.429 175.800 -0.278 0.000 1.136 118 F CA -2.004 55.914 58.000 -0.138 0.000 0.930 118 F CB 1.566 40.522 39.000 -0.073 0.000 1.166 118 F HN 0.253 nan 8.300 nan 0.000 0.436 119 P HA 0.248 nan 4.420 nan 0.000 0.274 119 P C -2.695 174.432 177.300 -0.289 0.000 1.246 119 P CA -1.504 61.196 63.100 -0.668 0.000 0.795 119 P CB 0.359 31.448 31.700 -1.019 0.000 1.006 120 P HA 0.048 nan 4.420 nan 0.000 0.270 120 P C 0.202 177.387 177.300 -0.191 0.000 1.223 120 P CA 0.161 63.077 63.100 -0.307 0.000 0.785 120 P CB 0.188 31.568 31.700 -0.534 0.000 0.923 121 S N 0.288 115.899 115.700 -0.148 0.000 2.580 121 S HA 0.086 4.557 4.470 0.002 0.000 0.274 121 S C 1.312 175.864 174.600 -0.081 0.000 1.329 121 S CA -0.167 57.975 58.200 -0.096 0.000 1.036 121 S CB -0.141 63.006 63.200 -0.088 0.000 0.919 121 S HN 0.408 nan 8.310 nan 0.000 0.515 122 T N 4.253 118.778 114.554 -0.047 0.000 2.833 122 T HA -0.095 4.256 4.350 0.002 0.000 0.269 122 T C 1.501 176.181 174.700 -0.033 0.000 1.054 122 T CA 1.698 63.781 62.100 -0.027 0.000 1.135 122 T CB -0.249 68.615 68.868 -0.007 0.000 0.869 122 T HN 0.742 nan 8.240 nan 0.000 0.466 123 E N 1.092 121.268 120.200 -0.039 0.000 2.028 123 E HA -0.190 4.161 4.350 0.002 0.000 0.191 123 E C 2.350 178.921 176.600 -0.048 0.000 0.988 123 E CA 0.914 57.291 56.400 -0.038 0.000 0.799 123 E CB -0.229 29.448 29.700 -0.039 0.000 0.755 123 E HN 0.512 nan 8.360 nan 0.000 0.447 124 Q N 0.934 120.693 119.800 -0.067 0.000 2.135 124 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 124 Q C 2.251 178.206 176.000 -0.075 0.000 0.981 124 Q CA 1.021 56.777 55.803 -0.078 0.000 0.856 124 Q CB -0.010 28.663 28.738 -0.109 0.000 0.902 124 Q HN 0.305 nan 8.270 nan 0.000 0.425 125 L N 0.017 121.194 121.223 -0.077 0.000 2.005 125 L HA -0.122 4.219 4.340 0.002 0.000 0.207 125 L C 2.403 179.260 176.870 -0.021 0.000 1.072 125 L CA 0.901 55.710 54.840 -0.053 0.000 0.744 125 L CB -0.650 41.388 42.059 -0.035 0.000 0.895 125 L HN 0.265 nan 8.230 nan 0.000 0.433 126 A N -0.611 122.199 122.820 -0.017 0.000 2.285 126 A HA -0.182 4.139 4.320 0.002 0.000 0.214 126 A C 1.795 179.373 177.584 -0.010 0.000 1.188 126 A CA 1.867 53.900 52.037 -0.008 0.000 0.707 126 A CB -0.848 18.146 19.000 -0.009 0.000 0.771 126 A HN 0.560 nan 8.150 nan 0.000 0.488 127 T N -5.948 108.595 114.554 -0.018 0.000 3.231 127 T HA 0.438 4.789 4.350 0.002 0.000 0.292 127 T C 1.134 175.825 174.700 -0.016 0.000 1.001 127 T CA 0.935 63.024 62.100 -0.017 0.000 0.920 127 T CB -0.151 68.702 68.868 -0.025 0.000 1.140 127 T HN 1.684 nan 8.240 nan 0.000 0.525 128 G N 0.264 109.058 108.800 -0.010 0.000 2.166 128 G HA2 -0.058 3.903 3.960 0.002 0.000 0.260 128 G HA3 -0.058 3.903 3.960 0.002 0.000 0.260 128 G C 0.467 175.360 174.900 -0.011 0.000 0.986 128 G CA 0.017 45.116 45.100 -0.001 0.000 0.683 128 G HN 1.191 nan 8.290 nan 0.000 0.527 129 G N -1.420 107.358 108.800 -0.037 0.000 2.537 129 G HA2 0.928 4.889 3.960 0.002 0.000 0.323 129 G HA3 0.928 4.889 3.960 0.002 0.000 0.323 129 G C -0.412 174.422 174.900 -0.111 0.000 1.207 129 G CA -0.176 44.889 45.100 -0.059 0.000 0.976 129 G HN 1.729 nan 8.290 nan 0.000 0.487 130 A N 0.265 122.996 122.820 -0.149 0.000 2.513 130 A HA 0.661 4.982 4.320 0.002 0.000 0.285 130 A C -0.511 176.911 177.584 -0.269 0.000 1.047 130 A CA -0.446 51.424 52.037 -0.279 0.000 0.864 130 A CB 0.980 19.736 19.000 -0.406 0.000 1.373 130 A HN 0.839 nan 8.150 nan 0.000 0.403 131 S N 0.951 116.497 115.700 -0.255 0.000 2.454 131 S HA 0.659 5.131 4.470 0.002 0.000 0.306 131 S C -0.084 174.368 174.600 -0.247 0.000 1.100 131 S CA -0.570 57.494 58.200 -0.226 0.000 1.087 131 S CB 1.611 64.719 63.200 -0.153 0.000 1.019 131 S HN 0.727 nan 8.310 nan 0.000 0.480 132 V N 3.377 123.118 119.914 -0.288 0.000 2.532 132 V HA 0.572 4.694 4.120 0.002 0.000 0.295 132 V C -0.216 175.848 176.094 -0.050 0.000 1.041 132 V CA -0.621 61.566 62.300 -0.187 0.000 0.926 132 V CB 1.571 33.225 31.823 -0.282 0.000 0.992 132 V HN 0.674 nan 8.190 nan 0.000 0.457 133 V N 2.847 122.898 119.914 0.228 0.000 2.680 133 V HA 0.505 4.626 4.120 0.002 0.000 0.309 133 V C -0.481 175.964 176.094 0.585 0.000 1.052 133 V CA -0.534 61.989 62.300 0.372 0.000 0.908 133 V CB 1.942 33.895 31.823 0.218 0.000 1.001 133 V HN 1.011 nan 8.190 nan 0.000 0.431 134 c N 6.306 125.229 118.600 0.538 0.000 2.383 134 c HA 0.696 5.267 4.570 0.002 0.000 0.330 134 c C -0.630 173.601 174.090 0.234 0.000 1.168 134 c CA -0.522 55.992 56.329 0.309 0.000 1.374 134 c CB -0.474 42.039 42.510 0.005 0.000 2.014 134 c HN 0.853 nan 8.230 nan 0.000 0.439 135 L N 6.597 127.971 121.223 0.250 0.000 2.282 135 L HA 0.594 4.935 4.340 0.002 0.000 0.288 135 L C 0.174 177.125 176.870 0.135 0.000 1.033 135 L CA -0.160 54.806 54.840 0.211 0.000 0.807 135 L CB 1.378 43.594 42.059 0.262 0.000 1.209 135 L HN 0.488 nan 8.230 nan 0.000 0.423 136 M N 4.743 124.419 119.600 0.126 0.000 2.016 136 M HA 0.374 4.855 4.480 0.002 0.000 0.315 136 M C -1.139 175.300 176.300 0.231 0.000 0.930 136 M CA -0.101 55.255 55.300 0.094 0.000 0.899 136 M CB 0.617 33.220 32.600 0.006 0.000 1.401 136 M HN 0.649 nan 8.290 nan 0.000 0.386 137 N N 2.181 121.002 118.700 0.202 0.000 2.443 137 N HA 0.395 5.136 4.740 0.002 0.000 0.293 137 N C -0.604 175.028 175.510 0.204 0.000 1.159 137 N CA -0.846 52.332 53.050 0.213 0.000 0.904 137 N CB 1.060 39.623 38.487 0.126 0.000 1.214 137 N HN 0.270 nan 8.380 nan 0.000 0.513 138 K N 0.366 120.821 120.400 0.092 0.000 3.451 138 K HA -0.196 4.125 4.320 0.002 0.000 0.273 138 K C -1.314 175.327 176.600 0.068 0.000 0.944 138 K CA 0.588 56.883 56.287 0.012 0.000 0.734 138 K CB -1.709 30.806 32.500 0.025 0.000 1.437 138 K HN 0.479 nan 8.250 nan 0.000 0.454 139 F N -1.634 118.334 119.950 0.030 0.000 2.575 139 F HA 0.822 5.350 4.527 0.002 0.000 0.330 139 F C -0.395 175.519 175.800 0.190 0.000 1.056 139 F CA -1.490 56.511 58.000 0.000 0.000 0.964 139 F CB 1.354 40.204 39.000 -0.251 0.000 1.258 139 F HN 0.023 nan 8.300 nan 0.000 0.484 140 Y N 1.716 122.242 120.300 0.377 0.000 2.465 140 Y HA 0.431 4.982 4.550 0.001 0.000 0.323 140 Y C -3.021 173.215 175.900 0.560 0.000 1.191 140 Y CA -2.179 56.162 58.100 0.402 0.000 1.082 140 Y CB 2.141 40.684 38.460 0.139 0.000 1.334 140 Y HN 0.577 nan 8.280 nan 0.000 0.449 141 P HA 0.134 nan 4.420 nan 0.000 0.275 141 P C 0.172 177.562 177.300 0.150 0.000 1.266 141 P CA -0.104 62.604 63.100 -0.653 0.000 0.793 141 P CB 1.108 32.544 31.700 -0.440 0.000 1.074 142 R N 0.077 120.618 120.500 0.068 0.000 2.200 142 R HA -0.118 4.223 4.340 0.002 0.000 0.234 142 R C -0.307 176.099 176.300 0.177 0.000 1.127 142 R CA 1.152 57.317 56.100 0.108 0.000 0.989 142 R CB -0.544 29.483 30.300 -0.454 0.000 0.869 142 R HN 0.514 nan 8.270 nan 0.000 0.459 143 D N 0.301 120.749 120.400 0.080 0.000 2.390 143 D HA 0.296 4.937 4.640 0.002 0.000 0.249 143 D C -0.219 176.127 176.300 0.077 0.000 1.144 143 D CA 0.519 54.536 54.000 0.028 0.000 0.880 143 D CB 1.275 42.054 40.800 -0.034 0.000 1.182 143 D HN 0.196 nan 8.370 nan 0.000 0.451 144 I N 0.205 120.773 120.570 -0.003 0.000 2.961 144 I HA 0.399 4.570 4.170 0.002 0.000 0.303 144 I C -1.655 174.404 176.117 -0.097 0.000 1.505 144 I CA -0.417 60.841 61.300 -0.071 0.000 0.964 144 I CB 1.590 39.372 38.000 -0.364 0.000 1.348 144 I HN 0.502 nan 8.210 nan 0.000 0.508 145 S N 3.809 119.442 115.700 -0.111 0.000 2.540 145 S HA 0.865 5.336 4.470 0.002 0.000 0.275 145 S C -1.552 172.979 174.600 -0.116 0.000 1.123 145 S CA -0.633 57.514 58.200 -0.089 0.000 0.907 145 S CB 1.832 64.996 63.200 -0.060 0.000 1.081 145 S HN 0.514 nan 8.310 nan 0.000 0.476 146 V N 2.099 121.949 119.914 -0.106 0.000 2.680 146 V HA 0.673 4.794 4.120 0.002 0.000 0.309 146 V C -0.442 175.571 176.094 -0.135 0.000 1.052 146 V CA -0.695 61.512 62.300 -0.156 0.000 0.908 146 V CB 1.867 33.587 31.823 -0.172 0.000 1.001 146 V HN 0.963 nan 8.190 nan 0.000 0.431 147 K N 2.378 122.659 120.400 -0.198 0.000 2.468 147 K HA 0.483 4.804 4.320 0.002 0.000 0.252 147 K C -1.750 174.721 176.600 -0.215 0.000 0.932 147 K CA -0.539 55.678 56.287 -0.117 0.000 0.794 147 K CB 2.522 34.994 32.500 -0.047 0.000 1.241 147 K HN 0.601 nan 8.250 nan 0.000 0.428 148 W N 1.899 123.215 121.300 0.026 0.000 2.448 148 W HA 0.408 5.069 4.660 0.002 0.000 0.339 148 W C -0.170 176.362 176.519 0.022 0.000 1.124 148 W CA -0.318 57.054 57.345 0.046 0.000 1.262 148 W CB 1.194 30.695 29.460 0.069 0.000 1.251 148 W HN 0.182 nan 8.180 nan 0.000 0.597 149 K N 3.357 123.935 120.400 0.296 0.000 2.619 149 K HA 0.369 4.691 4.320 0.002 0.000 0.251 149 K C -1.264 175.370 176.600 0.057 0.000 0.987 149 K CA -0.638 55.724 56.287 0.124 0.000 0.844 149 K CB 1.659 34.183 32.500 0.041 0.000 1.237 149 K HN 0.322 nan 8.250 nan 0.000 0.447 150 I N 3.316 123.855 120.570 -0.051 0.000 2.304 150 I HA 0.087 4.258 4.170 0.002 0.000 0.291 150 I C -0.243 175.738 176.117 -0.226 0.000 1.018 150 I CA -0.180 60.935 61.300 -0.307 0.000 1.260 150 I CB 0.789 38.503 38.000 -0.476 0.000 1.390 150 I HN 0.677 nan 8.210 nan 0.000 0.475 151 D N 5.753 126.004 120.400 -0.247 0.000 2.705 151 D HA -0.184 4.457 4.640 0.002 0.000 0.240 151 D C 1.135 177.389 176.300 -0.077 0.000 1.137 151 D CA 1.235 55.153 54.000 -0.136 0.000 0.677 151 D CB -0.976 39.784 40.800 -0.067 0.000 1.049 151 D HN 1.141 nan 8.370 nan 0.000 0.427 152 G N -0.777 107.982 108.800 -0.069 0.000 2.228 152 G HA2 -0.362 3.599 3.960 0.002 0.000 0.270 152 G HA3 -0.362 3.599 3.960 0.002 0.000 0.270 152 G C 0.528 175.414 174.900 -0.024 0.000 0.976 152 G CA 0.916 45.992 45.100 -0.039 0.000 0.636 152 G HN 0.534 nan 8.290 nan 0.000 0.542 153 T N 1.272 115.811 114.554 -0.025 0.000 2.738 153 T HA 0.467 4.819 4.350 0.002 0.000 0.298 153 T C 0.303 175.009 174.700 0.011 0.000 0.962 153 T CA -0.134 61.961 62.100 -0.008 0.000 0.972 153 T CB 1.596 70.460 68.868 -0.008 0.000 0.928 153 T HN 0.468 nan 8.240 nan 0.000 0.474 154 E N 2.336 122.550 120.200 0.022 0.000 2.565 154 E HA 0.027 4.378 4.350 0.002 0.000 0.268 154 E C 0.200 176.835 176.600 0.058 0.000 1.000 154 E CA 0.191 56.619 56.400 0.047 0.000 0.964 154 E CB 0.470 30.190 29.700 0.034 0.000 0.955 154 E HN 0.312 nan 8.360 nan 0.000 0.459 155 R N 2.427 122.988 120.500 0.102 0.000 2.836 155 R HA 0.452 4.793 4.340 0.002 0.000 0.269 155 R C -1.718 174.640 176.300 0.097 0.000 1.010 155 R CA -0.751 55.402 56.100 0.087 0.000 0.930 155 R CB 1.500 31.855 30.300 0.092 0.000 1.218 155 R HN 0.521 nan 8.270 nan 0.000 0.473 156 N N 0.728 119.460 118.700 0.053 0.000 2.629 156 N HA 0.406 5.147 4.740 0.002 0.000 0.277 156 N C -1.316 174.204 175.510 0.016 0.000 1.188 156 N CA 0.126 53.203 53.050 0.046 0.000 0.835 156 N CB 1.854 40.369 38.487 0.047 0.000 1.420 156 N HN 0.771 nan 8.380 nan 0.000 0.542 157 G N 0.843 109.642 108.800 -0.002 0.000 5.310 157 G HA2 0.128 4.089 3.960 0.002 0.000 0.203 157 G HA3 0.128 4.089 3.960 0.002 0.000 0.203 157 G C -0.305 174.568 174.900 -0.045 0.000 0.800 157 G CA -0.043 45.043 45.100 -0.023 0.000 0.754 157 G HN 0.294 nan 8.290 nan 0.000 0.308 158 V N 0.596 120.504 119.914 -0.010 0.000 3.036 158 V HA 0.705 4.826 4.120 0.002 0.000 0.308 158 V C -0.143 175.976 176.094 0.042 0.000 1.070 158 V CA -0.574 61.734 62.300 0.014 0.000 1.056 158 V CB 1.815 33.725 31.823 0.145 0.000 1.084 158 V HN 0.171 nan 8.190 nan 0.000 0.471 159 L N 3.042 124.305 121.223 0.067 0.000 2.476 159 L HA 0.488 4.829 4.340 0.002 0.000 0.269 159 L C -0.455 176.477 176.870 0.103 0.000 0.965 159 L CA 0.076 54.954 54.840 0.063 0.000 0.845 159 L CB 1.733 43.810 42.059 0.030 0.000 1.259 159 L HN 0.727 nan 8.230 nan 0.000 0.403 160 N N 1.469 120.222 118.700 0.089 0.000 2.404 160 N HA 0.806 5.547 4.740 0.002 0.000 0.297 160 N C -1.260 174.292 175.510 0.070 0.000 1.163 160 N CA -0.761 52.346 53.050 0.094 0.000 0.864 160 N CB 2.134 40.670 38.487 0.081 0.000 1.247 160 N HN 0.406 nan 8.380 nan 0.000 0.510 161 S N 0.697 116.443 115.700 0.078 0.000 2.562 161 S HA 0.442 4.913 4.470 0.002 0.000 0.274 161 S C -1.526 173.124 174.600 0.083 0.000 1.160 161 S CA -0.725 57.514 58.200 0.065 0.000 0.933 161 S CB 0.791 64.027 63.200 0.059 0.000 1.100 161 S HN 0.391 nan 8.310 nan 0.000 0.468 162 V N 2.349 122.304 119.914 0.069 0.000 2.656 162 V HA 0.893 5.014 4.120 0.002 0.000 0.307 162 V C 0.394 176.530 176.094 0.069 0.000 1.051 162 V CA -0.282 62.070 62.300 0.088 0.000 0.893 162 V CB 0.927 32.786 31.823 0.060 0.000 0.999 162 V HN 0.984 nan 8.190 nan 0.000 0.426 163 T N 1.316 115.927 114.554 0.094 0.000 2.753 163 T HA 0.422 4.773 4.350 0.002 0.000 0.309 163 T C -0.114 174.669 174.700 0.139 0.000 1.043 163 T CA 0.143 62.300 62.100 0.095 0.000 0.964 163 T CB 0.855 69.775 68.868 0.086 0.000 1.206 163 T HN 0.911 nan 8.240 nan 0.000 0.528 164 D N -1.046 119.444 120.400 0.151 0.000 2.385 164 D HA 0.224 4.865 4.640 0.002 0.000 0.254 164 D C -0.346 176.105 176.300 0.252 0.000 1.053 164 D CA -0.587 53.543 54.000 0.217 0.000 0.992 164 D CB 1.202 42.084 40.800 0.136 0.000 1.145 164 D HN 0.623 nan 8.370 nan 0.000 0.523 165 Q N 1.238 121.216 119.800 0.297 0.000 2.263 165 Q HA -0.031 4.310 4.340 0.002 0.000 0.289 165 Q C -0.660 175.295 176.000 -0.076 0.000 1.061 165 Q CA 0.010 55.754 55.803 -0.098 0.000 0.927 165 Q CB 0.510 29.198 28.738 -0.083 0.000 1.154 165 Q HN 0.386 nan 8.270 nan 0.000 0.378 166 D N 1.915 122.228 120.400 -0.145 0.000 2.425 166 D HA -0.048 4.593 4.640 0.002 0.000 0.247 166 D C 0.678 176.938 176.300 -0.068 0.000 1.147 166 D CA 0.281 54.233 54.000 -0.080 0.000 0.879 166 D CB 1.061 41.808 40.800 -0.088 0.000 1.179 166 D HN 0.673 nan 8.370 nan 0.000 0.456 167 S N 2.606 118.287 115.700 -0.033 0.000 2.547 167 S HA -0.065 4.406 4.470 0.002 0.000 0.235 167 S C 1.460 176.041 174.600 -0.031 0.000 0.980 167 S CA 0.692 58.879 58.200 -0.023 0.000 0.941 167 S CB 0.117 63.315 63.200 -0.004 0.000 0.763 167 S HN 0.474 nan 8.310 nan 0.000 0.532 168 A N 1.914 124.710 122.820 -0.040 0.000 2.035 168 A HA 0.245 4.566 4.320 0.002 0.000 0.208 168 A C 1.459 179.011 177.584 -0.053 0.000 1.206 168 A CA 0.735 52.749 52.037 -0.039 0.000 0.773 168 A CB 0.157 19.140 19.000 -0.029 0.000 0.878 168 A HN 0.656 nan 8.150 nan 0.000 0.469 169 D N -3.305 117.050 120.400 -0.074 0.000 2.530 169 D HA 0.139 4.780 4.640 0.002 0.000 0.253 169 D C 0.246 176.466 176.300 -0.134 0.000 1.338 169 D CA 0.706 54.653 54.000 -0.088 0.000 0.806 169 D CB -0.572 40.186 40.800 -0.070 0.000 1.160 169 D HN -0.012 nan 8.370 nan 0.000 0.514 170 S N -0.445 115.165 115.700 -0.150 0.000 3.521 170 S HA -0.193 4.278 4.470 0.002 0.000 0.328 170 S C 0.680 175.098 174.600 -0.303 0.000 1.165 170 S CA 1.229 59.301 58.200 -0.214 0.000 0.941 170 S CB -2.463 60.608 63.200 -0.214 0.000 0.951 170 S HN 0.865 nan 8.310 nan 0.000 0.539 171 T N -1.555 112.833 114.554 -0.276 0.000 2.884 171 T HA 0.735 5.086 4.350 0.002 0.000 0.277 171 T C -0.370 173.991 174.700 -0.564 0.000 0.976 171 T CA -0.569 61.340 62.100 -0.319 0.000 0.956 171 T CB 0.829 69.593 68.868 -0.174 0.000 1.113 171 T HN 0.126 nan 8.240 nan 0.000 0.554 172 Y N -0.741 119.274 120.300 -0.476 0.000 2.485 172 Y HA 0.660 5.211 4.550 0.002 0.000 0.345 172 Y C 0.289 175.648 175.900 -0.902 0.000 0.998 172 Y CA -0.994 56.697 58.100 -0.682 0.000 1.059 172 Y CB 2.580 40.518 38.460 -0.870 0.000 1.234 172 Y HN 0.781 nan 8.280 nan 0.000 0.461 173 S N 3.196 118.786 115.700 -0.183 0.000 2.568 173 S HA 0.744 5.215 4.470 0.002 0.000 0.293 173 S C -1.175 173.585 174.600 0.266 0.000 1.089 173 S CA -0.884 57.363 58.200 0.078 0.000 0.945 173 S CB 1.900 65.145 63.200 0.075 0.000 1.077 173 S HN 0.667 nan 8.310 nan 0.000 0.485 174 M N 1.898 121.722 119.600 0.372 0.000 2.501 174 M HA 0.605 5.086 4.480 0.002 0.000 0.293 174 M C -1.575 174.833 176.300 0.180 0.000 1.192 174 M CA -0.349 55.112 55.300 0.269 0.000 0.886 174 M CB 2.138 34.914 32.600 0.292 0.000 1.710 174 M HN 0.623 nan 8.290 nan 0.000 0.457 175 S N 1.876 117.663 115.700 0.146 0.000 2.561 175 S HA 0.676 5.147 4.470 0.002 0.000 0.303 175 S C -1.485 173.209 174.600 0.157 0.000 1.110 175 S CA -0.439 57.847 58.200 0.143 0.000 1.034 175 S CB 1.704 64.972 63.200 0.114 0.000 1.010 175 S HN 0.724 nan 8.310 nan 0.000 0.482 176 S N 3.080 118.910 115.700 0.218 0.000 2.532 176 S HA 0.708 5.179 4.470 0.002 0.000 0.299 176 S C -0.844 174.015 174.600 0.432 0.000 1.105 176 S CA -0.329 58.058 58.200 0.312 0.000 1.018 176 S CB 1.562 64.964 63.200 0.337 0.000 1.021 176 S HN 0.694 nan 8.310 nan 0.000 0.483 177 T N 5.137 119.856 114.554 0.275 0.000 2.829 177 T HA 0.508 4.859 4.350 0.002 0.000 0.280 177 T C -1.322 173.263 174.700 -0.192 0.000 0.999 177 T CA -0.511 61.629 62.100 0.066 0.000 0.983 177 T CB 1.099 69.977 68.868 0.016 0.000 0.968 177 T HN 0.551 nan 8.240 nan 0.000 0.446 178 L N 3.845 124.756 121.223 -0.519 0.000 2.388 178 L HA 0.539 4.880 4.340 0.002 0.000 0.267 178 L C -0.613 176.015 176.870 -0.404 0.000 0.995 178 L CA -0.324 54.097 54.840 -0.699 0.000 0.864 178 L CB 0.915 42.077 42.059 -1.494 0.000 1.216 178 L HN 0.542 nan 8.230 nan 0.000 0.430 179 S N 6.278 121.834 115.700 -0.241 0.000 2.475 179 S HA 0.747 5.218 4.470 0.002 0.000 0.281 179 S C -0.059 174.472 174.600 -0.114 0.000 1.198 179 S CA -0.379 57.724 58.200 -0.162 0.000 1.063 179 S CB 1.094 64.229 63.200 -0.109 0.000 0.972 179 S HN 0.549 nan 8.310 nan 0.000 0.486 180 L N 1.696 122.865 121.223 -0.090 0.000 2.303 180 L HA 0.622 4.963 4.340 0.002 0.000 0.256 180 L C 0.528 177.398 176.870 0.000 0.000 1.034 180 L CA -1.205 53.625 54.840 -0.017 0.000 0.832 180 L CB 1.897 43.989 42.059 0.055 0.000 1.403 180 L HN 0.575 nan 8.230 nan 0.000 0.419 181 T N -3.101 111.478 114.554 0.042 0.000 2.882 181 T HA 0.166 4.517 4.350 0.002 0.000 0.287 181 T C 0.807 175.561 174.700 0.089 0.000 1.014 181 T CA -0.481 61.645 62.100 0.043 0.000 1.049 181 T CB 1.627 70.525 68.868 0.050 0.000 1.001 181 T HN 0.765 nan 8.240 nan 0.000 0.525 182 K N 1.074 121.518 120.400 0.074 0.000 2.032 182 K HA -0.135 4.186 4.320 0.002 0.000 0.209 182 K C 2.412 179.118 176.600 0.176 0.000 1.048 182 K CA 1.439 57.801 56.287 0.125 0.000 0.927 182 K CB -0.940 31.606 32.500 0.078 0.000 0.712 182 K HN 0.751 nan 8.250 nan 0.000 0.441 183 A N 1.471 124.361 122.820 0.116 0.000 1.859 183 A HA -0.268 4.054 4.320 0.002 0.000 0.217 183 A C 1.956 179.620 177.584 0.132 0.000 1.198 183 A CA 2.342 54.440 52.037 0.102 0.000 0.629 183 A CB -1.084 17.957 19.000 0.069 0.000 0.830 183 A HN 0.581 nan 8.150 nan 0.000 0.446 184 D N -2.353 118.138 120.400 0.152 0.000 2.144 184 D HA -0.167 4.474 4.640 0.002 0.000 0.199 184 D C 1.713 178.197 176.300 0.306 0.000 0.984 184 D CA 1.368 55.493 54.000 0.209 0.000 0.834 184 D CB -0.288 40.614 40.800 0.170 0.000 0.955 184 D HN 0.527 nan 8.370 nan 0.000 0.465 185 Y N 1.164 121.566 120.300 0.170 0.000 2.274 185 Y HA -0.157 4.394 4.550 0.002 0.000 0.290 185 Y C 1.926 177.989 175.900 0.272 0.000 1.145 185 Y CA 1.683 59.913 58.100 0.216 0.000 1.203 185 Y CB -0.199 38.299 38.460 0.063 0.000 0.984 185 Y HN 0.074 nan 8.280 nan 0.000 0.533 186 Q N -0.672 119.188 119.800 0.099 0.000 2.378 186 Q HA -0.044 4.297 4.340 0.002 0.000 0.205 186 Q C 1.695 177.680 176.000 -0.025 0.000 0.954 186 Q CA 1.037 56.834 55.803 -0.010 0.000 0.901 186 Q CB -0.053 28.728 28.738 0.071 0.000 0.981 186 Q HN 0.536 nan 8.270 nan 0.000 0.483 187 S N -0.582 115.126 115.700 0.013 0.000 2.679 187 S HA 0.124 4.595 4.470 0.002 0.000 0.233 187 S C -0.281 174.092 174.600 -0.379 0.000 0.951 187 S CA -0.420 57.696 58.200 -0.139 0.000 0.973 187 S CB -0.037 63.072 63.200 -0.152 0.000 0.778 187 S HN 0.243 nan 8.310 nan 0.000 0.477 188 H N -0.558 118.438 119.070 -0.122 0.000 2.941 188 H HA 0.600 5.157 4.556 0.002 0.000 0.344 188 H C 0.023 175.202 175.328 -0.249 0.000 1.235 188 H CA -1.015 54.907 56.048 -0.212 0.000 1.149 188 H CB 1.176 30.750 29.762 -0.313 0.000 1.885 188 H HN 0.103 nan 8.280 nan 0.000 0.558 189 N N -0.577 118.012 118.700 -0.185 0.000 2.559 189 N HA 0.108 4.849 4.740 0.002 0.000 0.247 189 N C -0.807 174.544 175.510 -0.264 0.000 1.063 189 N CA -0.249 52.693 53.050 -0.180 0.000 0.876 189 N CB 1.275 39.690 38.487 -0.119 0.000 1.608 189 N HN 0.322 nan 8.380 nan 0.000 0.467 190 L N 1.504 122.518 121.223 -0.348 0.000 2.294 190 L HA 0.493 4.834 4.340 0.002 0.000 0.283 190 L C -1.465 175.144 176.870 -0.435 0.000 1.015 190 L CA -0.758 53.886 54.840 -0.326 0.000 0.831 190 L CB 0.379 42.329 42.059 -0.181 0.000 1.217 190 L HN 0.047 nan 8.230 nan 0.000 0.420 191 Y N 2.948 123.016 120.300 -0.387 0.000 2.334 191 Y HA 0.622 5.173 4.550 0.002 0.000 0.328 191 Y C 0.402 176.301 175.900 -0.003 0.000 1.130 191 Y CA -0.274 57.730 58.100 -0.160 0.000 1.163 191 Y CB 2.102 40.445 38.460 -0.196 0.000 1.207 191 Y HN 0.507 nan 8.280 nan 0.000 0.471 192 T N 1.558 116.295 114.554 0.305 0.000 2.933 192 T HA 0.304 4.655 4.350 0.002 0.000 0.305 192 T C -1.638 173.023 174.700 -0.065 0.000 1.092 192 T CA -0.681 61.494 62.100 0.126 0.000 1.008 192 T CB 1.269 70.150 68.868 0.023 0.000 1.102 192 T HN 0.721 nan 8.240 nan 0.000 0.469 193 c N 3.620 122.061 118.600 -0.266 0.000 2.301 193 c HA 0.708 5.279 4.570 0.002 0.000 0.323 193 c C -0.392 173.507 174.090 -0.318 0.000 1.265 193 c CA -0.258 55.713 56.329 -0.596 0.000 1.503 193 c CB -0.123 41.996 42.510 -0.652 0.000 2.195 193 c HN 0.971 nan 8.230 nan 0.000 0.477 194 Q N 4.637 124.260 119.800 -0.295 0.000 2.330 194 Q HA 0.687 5.029 4.340 0.002 0.000 0.269 194 Q C -1.253 174.636 176.000 -0.185 0.000 1.022 194 Q CA -0.400 55.295 55.803 -0.180 0.000 0.796 194 Q CB 2.022 30.686 28.738 -0.123 0.000 1.271 194 Q HN 0.792 nan 8.270 nan 0.000 0.450 195 V N 2.939 122.762 119.914 -0.153 0.000 2.769 195 V HA 0.772 4.893 4.120 0.002 0.000 0.312 195 V C -1.502 174.531 176.094 -0.102 0.000 1.061 195 V CA -0.428 61.781 62.300 -0.152 0.000 0.931 195 V CB 2.095 33.805 31.823 -0.189 0.000 1.010 195 V HN 0.594 nan 8.190 nan 0.000 0.433 196 V N 5.925 125.788 119.914 -0.086 0.000 2.407 196 V HA 0.438 4.559 4.120 0.002 0.000 0.291 196 V C -0.321 175.771 176.094 -0.003 0.000 1.018 196 V CA -0.385 61.890 62.300 -0.042 0.000 0.842 196 V CB 1.168 32.964 31.823 -0.045 0.000 0.996 196 V HN 1.043 nan 8.190 nan 0.000 0.426 197 H N 4.822 123.829 119.070 -0.105 0.000 2.680 197 H HA 0.299 4.857 4.556 0.002 0.000 0.260 197 H C -0.112 175.184 175.328 -0.054 0.000 1.328 197 H CA -1.180 54.805 56.048 -0.105 0.000 1.269 197 H CB 0.579 30.288 29.762 -0.089 0.000 1.446 197 H HN 0.489 nan 8.280 nan 0.000 0.527 198 K N 3.749 124.064 120.400 -0.141 0.000 1.895 198 K HA -0.058 4.263 4.320 0.002 0.000 0.229 198 K C 0.186 176.621 176.600 -0.276 0.000 1.161 198 K CA 0.919 57.112 56.287 -0.156 0.000 1.288 198 K CB -0.631 31.799 32.500 -0.116 0.000 0.962 198 K HN 0.914 nan 8.250 nan 0.000 0.326 199 T N -3.854 110.571 114.554 -0.215 0.000 2.618 199 T HA -0.117 4.234 4.350 0.002 0.000 0.160 199 T C 1.056 175.712 174.700 -0.074 0.000 2.638 199 T CA -0.211 61.778 62.100 -0.186 0.000 0.995 199 T CB -0.851 67.815 68.868 -0.337 0.000 2.550 199 T HN 0.067 nan 8.240 nan 0.000 0.261 200 S N 0.773 116.478 115.700 0.009 0.000 2.861 200 S HA -0.226 4.246 4.470 0.002 0.000 0.369 200 S C 0.788 175.437 174.600 0.080 0.000 1.502 200 S CA 2.696 60.975 58.200 0.131 0.000 1.048 200 S CB -1.039 62.367 63.200 0.344 0.000 1.124 200 S HN 1.649 nan 8.310 nan 0.000 0.453 201 S N -2.627 113.108 115.700 0.057 0.000 2.565 201 S HA 0.615 5.086 4.470 0.002 0.000 0.269 201 S C 0.367 174.975 174.600 0.014 0.000 1.153 201 S CA -0.022 58.198 58.200 0.033 0.000 0.835 201 S CB 1.754 64.976 63.200 0.037 0.000 1.122 201 S HN 0.106 nan 8.310 nan 0.000 0.462 202 S N 1.810 117.514 115.700 0.006 0.000 2.452 202 S HA 0.205 4.677 4.470 0.002 0.000 0.225 202 S C -1.296 173.301 174.600 -0.006 0.000 1.057 202 S CA 0.380 58.578 58.200 -0.003 0.000 0.949 202 S CB -0.580 62.618 63.200 -0.004 0.000 0.836 202 S HN 0.811 nan 8.310 nan 0.000 0.518 203 P HA 0.077 nan 4.420 nan 0.000 0.240 203 P C 0.262 177.554 177.300 -0.013 0.000 1.186 203 P CA 0.638 63.733 63.100 -0.008 0.000 0.755 203 P CB -0.948 30.749 31.700 -0.005 0.000 0.870 204 V N -3.906 116.001 119.914 -0.013 0.000 3.765 204 V HA -0.206 3.915 4.120 0.002 0.000 0.536 204 V C -0.727 175.350 176.094 -0.029 0.000 0.682 204 V CA -0.023 62.263 62.300 -0.023 0.000 2.098 204 V CB -1.519 30.284 31.823 -0.033 0.000 2.497 204 V HN -0.065 nan 8.190 nan 0.000 0.519 205 V N 4.550 124.437 119.914 -0.044 0.000 2.398 205 V HA 0.919 5.041 4.120 0.002 0.000 0.286 205 V C 0.702 176.754 176.094 -0.070 0.000 1.026 205 V CA 0.140 62.410 62.300 -0.050 0.000 0.868 205 V CB 1.106 32.898 31.823 -0.052 0.000 0.982 205 V HN 2.056 nan 8.190 nan 0.000 0.443 206 A N 5.375 128.160 122.820 -0.057 0.000 2.356 206 A HA 0.912 5.233 4.320 0.002 0.000 0.310 206 A C -0.667 176.887 177.584 -0.050 0.000 1.075 206 A CA -0.769 51.230 52.037 -0.064 0.000 0.746 206 A CB 1.465 20.436 19.000 -0.049 0.000 1.221 206 A HN 0.594 nan 8.150 nan 0.000 0.443 207 K N 2.411 122.777 120.400 -0.056 0.000 2.427 207 K HA 0.507 4.828 4.320 0.002 0.000 0.252 207 K C -1.246 175.372 176.600 0.030 0.000 0.931 207 K CA -0.552 55.723 56.287 -0.020 0.000 0.793 207 K CB 2.275 34.750 32.500 -0.042 0.000 1.211 207 K HN 0.967 nan 8.250 nan 0.000 0.426 208 N N 1.686 120.435 118.700 0.082 0.000 2.853 208 N HA 0.551 5.293 4.740 0.002 0.000 0.258 208 N C -0.901 174.752 175.510 0.238 0.000 1.444 208 N CA -0.654 52.481 53.050 0.142 0.000 0.837 208 N CB 1.734 40.242 38.487 0.035 0.000 1.489 208 N HN 0.376 nan 8.380 nan 0.000 0.529 209 F N -1.875 118.150 119.950 0.125 0.000 2.631 209 F HA 0.565 5.093 4.527 0.002 0.000 0.308 209 F C -1.676 174.220 175.800 0.161 0.000 1.097 209 F CA -0.976 57.094 58.000 0.117 0.000 0.952 209 F CB 1.327 40.398 39.000 0.117 0.000 1.307 209 F HN 0.215 nan 8.300 nan 0.000 0.450 210 N N 2.191 120.914 118.700 0.039 0.000 2.469 210 N HA 0.343 5.084 4.740 0.002 0.000 0.253 210 N C 0.890 176.476 175.510 0.127 0.000 0.970 210 N CA -0.633 52.398 53.050 -0.033 0.000 0.940 210 N CB 1.668 40.159 38.487 0.007 0.000 1.128 210 N HN 0.819 nan 8.380 nan 0.000 0.503 211 R N 2.459 123.010 120.500 0.085 0.000 2.165 211 R HA -0.207 4.134 4.340 0.002 0.000 0.254 211 R C 0.269 176.692 176.300 0.204 0.000 1.153 211 R CA 1.590 57.849 56.100 0.264 0.000 0.971 211 R CB -0.135 30.205 30.300 0.066 0.000 0.878 211 R HN 0.660 nan 8.270 nan 0.000 0.449 212 N N 1.527 120.289 118.700 0.103 0.000 2.715 212 N HA -0.084 4.657 4.740 0.002 0.000 0.254 212 N C -0.900 174.667 175.510 0.095 0.000 1.306 212 N CA 0.433 53.531 53.050 0.079 0.000 0.956 212 N CB 0.119 38.627 38.487 0.034 0.000 1.296 212 N HN 0.192 nan 8.380 nan 0.000 0.512 213 E N -0.142 120.145 120.200 0.145 0.000 3.179 213 E HA -0.211 4.140 4.350 0.002 0.000 0.148 213 E C -0.312 176.353 176.600 0.109 0.000 1.916 213 E CA -0.003 56.476 56.400 0.133 0.000 0.709 213 E CB -1.623 28.132 29.700 0.091 0.000 1.081 213 E HN 0.511 nan 8.360 nan 0.000 0.351 214 C N 0.000 119.382 119.300 0.136 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.076 59.018 0.096 0.000 1.963 214 C CB 0.000 27.808 27.740 0.113 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568