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 3ma9_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLVQSGAEVK KPGSSVKVSc KASGGTFNSY AFSWVRQAPG QGLEWMGSIP DATA SEQUENCE IFGTTNYAQK FQGRVTITAD ESTSTAYMEL SSLRSEDTAV YYcARYFDTY DATA SEQUENCE NNYGFANWGQ GTLVTVSSAS TKGPSVFPLA PSXXXXXGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEP 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.000 176.000 0.000 0.000 1.003 3 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 3 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 4 L N 3.233 124.453 121.223 -0.005 0.000 2.342 4 L HA 0.551 4.891 4.340 0.001 0.000 0.276 4 L C -0.295 176.560 176.870 -0.025 0.000 0.997 4 L CA -0.921 53.890 54.840 -0.049 0.000 0.838 4 L CB 1.870 43.882 42.059 -0.078 0.000 1.224 4 L HN 0.014 nan 8.230 nan 0.000 0.416 5 V N 0.581 120.473 119.914 -0.038 0.000 2.409 5 V HA 0.546 4.667 4.120 0.001 0.000 0.291 5 V C -0.315 175.769 176.094 -0.017 0.000 1.020 5 V CA -0.537 61.757 62.300 -0.010 0.000 0.848 5 V CB 1.401 33.225 31.823 0.001 0.000 0.990 5 V HN 0.786 nan 8.190 nan 0.000 0.430 6 Q N 2.893 122.700 119.800 0.012 0.000 2.193 6 Q HA 0.582 4.923 4.340 0.001 0.000 0.246 6 Q C 0.380 176.405 176.000 0.041 0.000 0.959 6 Q CA -0.572 55.255 55.803 0.039 0.000 0.904 6 Q CB 1.918 30.704 28.738 0.080 0.000 1.238 6 Q HN 1.006 nan 8.270 nan 0.000 0.469 7 S N -0.360 115.373 115.700 0.055 0.000 2.608 7 S HA 0.445 4.916 4.470 0.001 0.000 0.261 7 S C 0.462 175.078 174.600 0.027 0.000 1.314 7 S CA -0.563 57.660 58.200 0.038 0.000 0.992 7 S CB 0.631 63.858 63.200 0.044 0.000 0.935 7 S HN 0.700 nan 8.310 nan 0.000 0.564 8 G N -0.344 108.464 108.800 0.013 0.000 2.616 8 G HA2 0.529 4.489 3.960 0.001 0.000 0.268 8 G HA3 0.529 4.489 3.960 0.001 0.000 0.268 8 G C 0.232 175.129 174.900 -0.004 0.000 1.213 8 G CA -0.584 44.518 45.100 0.003 0.000 0.926 8 G HN 1.214 nan 8.290 nan 0.000 0.523 9 A N -0.110 122.705 122.820 -0.008 0.000 2.555 9 A HA 0.420 4.741 4.320 0.001 0.000 0.233 9 A C 0.342 177.916 177.584 -0.017 0.000 1.060 9 A CA 0.439 52.469 52.037 -0.011 0.000 0.759 9 A CB 0.151 19.141 19.000 -0.018 0.000 0.995 9 A HN 0.558 nan 8.150 nan 0.000 0.506 10 E N 0.509 120.701 120.200 -0.014 0.000 2.293 10 E HA 0.507 4.858 4.350 0.001 0.000 0.270 10 E C -1.542 175.061 176.600 0.004 0.000 0.879 10 E CA -0.636 55.754 56.400 -0.017 0.000 0.756 10 E CB 2.107 31.781 29.700 -0.042 0.000 1.208 10 E HN 0.310 nan 8.360 nan 0.000 0.428 11 V N 2.772 122.696 119.914 0.016 0.000 2.407 11 V HA 0.414 4.535 4.120 0.001 0.000 0.291 11 V C -0.283 175.858 176.094 0.079 0.000 1.018 11 V CA -0.687 61.650 62.300 0.062 0.000 0.842 11 V CB 1.608 33.461 31.823 0.050 0.000 0.996 11 V HN 0.485 nan 8.190 nan 0.000 0.426 12 K N 3.006 123.462 120.400 0.092 0.000 2.444 12 K HA 0.682 5.003 4.320 0.001 0.000 0.252 12 K C -0.799 175.847 176.600 0.076 0.000 0.993 12 K CA -0.762 55.561 56.287 0.061 0.000 0.847 12 K CB 2.318 34.828 32.500 0.016 0.000 1.340 12 K HN 0.532 nan 8.250 nan 0.000 0.446 13 K N 1.441 121.866 120.400 0.043 0.000 2.118 13 K HA 0.463 4.783 4.320 0.001 0.000 0.254 13 K C -2.468 174.138 176.600 0.011 0.000 0.961 13 K CA -2.148 54.154 56.287 0.025 0.000 0.876 13 K CB 1.156 33.664 32.500 0.012 0.000 1.077 13 K HN 0.300 nan 8.250 nan 0.000 0.440 14 P HA -0.060 nan 4.420 nan 0.000 0.265 14 P C 0.468 177.766 177.300 -0.004 0.000 1.193 14 P CA 0.983 64.083 63.100 0.001 0.000 0.765 14 P CB 0.502 32.199 31.700 -0.005 0.000 0.823 15 G N 1.546 110.343 108.800 -0.005 0.000 2.234 15 G HA2 -0.249 3.712 3.960 0.001 0.000 0.235 15 G HA3 -0.249 3.712 3.960 0.001 0.000 0.235 15 G C 0.563 175.452 174.900 -0.017 0.000 0.997 15 G CA 0.337 45.431 45.100 -0.010 0.000 0.623 15 G HN 0.785 nan 8.290 nan 0.000 0.514 16 S N -0.315 115.374 115.700 -0.018 0.000 2.625 16 S HA 0.786 5.256 4.470 0.001 0.000 0.262 16 S C 0.358 174.931 174.600 -0.045 0.000 1.223 16 S CA 0.704 58.887 58.200 -0.028 0.000 0.993 16 S CB 1.685 64.872 63.200 -0.022 0.000 1.051 16 S HN 0.923 nan 8.310 nan 0.000 0.562 17 S N -0.915 114.749 115.700 -0.061 0.000 2.600 17 S HA 0.760 5.230 4.470 0.001 0.000 0.300 17 S C -1.266 173.267 174.600 -0.112 0.000 1.087 17 S CA -0.693 57.453 58.200 -0.091 0.000 0.965 17 S CB 1.661 64.806 63.200 -0.092 0.000 1.089 17 S HN 0.805 nan 8.310 nan 0.000 0.496 18 V N 1.900 121.717 119.914 -0.162 0.000 2.760 18 V HA 0.625 4.746 4.120 0.001 0.000 0.309 18 V C -1.269 174.681 176.094 -0.240 0.000 1.077 18 V CA -0.690 61.495 62.300 -0.192 0.000 0.910 18 V CB 1.930 33.615 31.823 -0.230 0.000 1.008 18 V HN 0.832 nan 8.190 nan 0.000 0.424 19 K N 5.037 125.316 120.400 -0.202 0.000 2.394 19 K HA 0.729 5.049 4.320 0.001 0.000 0.260 19 K C -1.479 175.020 176.600 -0.168 0.000 0.967 19 K CA -0.474 55.690 56.287 -0.205 0.000 0.855 19 K CB 1.740 34.147 32.500 -0.157 0.000 1.101 19 K HN 0.548 nan 8.250 nan 0.000 0.433 20 V N 3.145 122.895 119.914 -0.272 0.000 2.532 20 V HA 0.380 4.500 4.120 0.001 0.000 0.295 20 V C 0.001 176.091 176.094 -0.007 0.000 1.041 20 V CA -0.697 61.490 62.300 -0.188 0.000 0.926 20 V CB 1.463 33.083 31.823 -0.338 0.000 0.992 20 V HN 0.938 nan 8.190 nan 0.000 0.457 21 S N 2.644 118.424 115.700 0.134 0.000 2.621 21 S HA 0.689 5.159 4.470 0.001 0.000 0.302 21 S C -0.647 174.019 174.600 0.110 0.000 1.093 21 S CA -0.715 57.537 58.200 0.086 0.000 1.017 21 S CB 1.789 65.031 63.200 0.070 0.000 1.077 21 S HN 0.976 nan 8.310 nan 0.000 0.517 22 c N 2.545 121.096 118.600 -0.082 0.000 2.679 22 c HA 0.542 5.113 4.570 0.001 0.000 0.354 22 c C -0.951 172.976 174.090 -0.271 0.000 1.067 22 c CA -0.576 55.647 56.329 -0.177 0.000 1.317 22 c CB -0.395 41.894 42.510 -0.369 0.000 1.843 22 c HN 1.011 nan 8.230 nan 0.000 0.459 23 K N 4.249 124.550 120.400 -0.166 0.000 2.248 23 K HA 0.619 4.939 4.320 0.001 0.000 0.281 23 K C 0.057 176.603 176.600 -0.089 0.000 1.054 23 K CA 0.080 56.300 56.287 -0.112 0.000 0.903 23 K CB 1.457 33.928 32.500 -0.049 0.000 1.077 23 K HN 0.762 nan 8.250 nan 0.000 0.474 24 A N 2.302 125.093 122.820 -0.048 0.000 2.290 24 A HA 0.447 4.768 4.320 0.001 0.000 0.310 24 A C -0.279 177.379 177.584 0.123 0.000 1.202 24 A CA -0.581 51.452 52.037 -0.008 0.000 0.837 24 A CB 0.518 19.470 19.000 -0.081 0.000 1.139 24 A HN 0.690 nan 8.150 nan 0.000 0.509 25 S N 1.123 116.883 115.700 0.099 0.000 2.526 25 S HA 0.749 5.220 4.470 0.001 0.000 0.293 25 S C 0.406 175.094 174.600 0.146 0.000 1.092 25 S CA -0.071 58.210 58.200 0.134 0.000 0.980 25 S CB 1.483 64.731 63.200 0.080 0.000 1.048 25 S HN 2.505 nan 8.310 nan 0.000 0.483 26 G N 0.584 109.483 108.800 0.165 0.000 2.134 26 G HA2 0.202 4.162 3.960 0.001 0.000 0.209 26 G HA3 0.202 4.162 3.960 0.001 0.000 0.209 26 G C 0.347 175.340 174.900 0.154 0.000 0.993 26 G CA 0.003 45.181 45.100 0.130 0.000 0.669 26 G HN 1.453 nan 8.290 nan 0.000 0.519 27 G N -1.585 107.358 108.800 0.239 0.000 3.166 27 G HA2 0.702 4.662 3.960 0.001 0.000 0.267 27 G HA3 0.702 4.662 3.960 0.001 0.000 0.267 27 G C -0.691 174.221 174.900 0.019 0.000 1.256 27 G CA 0.356 45.563 45.100 0.178 0.000 0.859 27 G HN 0.631 nan 8.290 nan 0.000 0.590 28 T N 1.235 115.693 114.554 -0.160 0.000 2.743 28 T HA 0.236 4.587 4.350 0.001 0.000 0.292 28 T C 0.719 174.969 174.700 -0.749 0.000 0.972 28 T CA -0.275 61.652 62.100 -0.288 0.000 0.967 28 T CB 1.243 69.994 68.868 -0.195 0.000 0.926 28 T HN 0.362 nan 8.240 nan 0.000 0.459 29 F N 4.038 123.512 119.950 -0.793 0.000 2.091 29 F HA -0.218 4.309 4.527 0.001 0.000 0.299 29 F C 1.928 177.288 175.800 -0.734 0.000 1.103 29 F CA 1.610 59.008 58.000 -1.002 0.000 1.228 29 F CB 0.070 38.888 39.000 -0.304 0.000 0.984 29 F HN 0.464 nan 8.300 nan 0.000 0.477 30 N N -0.038 118.423 118.700 -0.399 0.000 2.609 30 N HA -0.103 4.637 4.740 0.001 0.000 0.190 30 N C 1.723 176.961 175.510 -0.454 0.000 1.157 30 N CA 1.081 53.898 53.050 -0.388 0.000 0.918 30 N CB -0.399 37.970 38.487 -0.197 0.000 0.978 30 N HN 0.445 nan 8.380 nan 0.000 0.448 31 S N -1.281 114.119 115.700 -0.499 0.000 2.535 31 S HA 0.097 4.567 4.470 0.001 0.000 0.214 31 S C 0.328 174.726 174.600 -0.336 0.000 0.980 31 S CA -0.473 57.504 58.200 -0.371 0.000 0.907 31 S CB -0.130 62.909 63.200 -0.268 0.000 0.790 31 S HN 0.002 nan 8.310 nan 0.000 0.510 32 Y N 2.571 122.556 120.300 -0.525 0.000 2.480 32 Y HA 0.590 5.140 4.550 0.001 0.000 0.338 32 Y C 0.627 176.053 175.900 -0.790 0.000 1.220 32 Y CA -1.390 56.248 58.100 -0.770 0.000 1.430 32 Y CB 0.184 38.014 38.460 -1.051 0.000 1.311 32 Y HN 0.340 nan 8.280 nan 0.000 0.575 33 A N 3.942 126.309 122.820 -0.754 0.000 2.381 33 A HA 0.757 5.077 4.320 0.001 0.000 0.299 33 A C -1.688 175.416 177.584 -0.800 0.000 1.049 33 A CA -0.567 51.018 52.037 -0.754 0.000 0.715 33 A CB 0.433 18.894 19.000 -0.898 0.000 1.222 33 A HN 0.455 nan 8.150 nan 0.000 0.428 34 F N 0.952 120.851 119.950 -0.085 0.000 2.522 34 F HA 0.711 5.238 4.527 0.001 0.000 0.324 34 F C 0.702 176.678 175.800 0.293 0.000 1.077 34 F CA -0.350 57.664 58.000 0.022 0.000 0.944 34 F CB 2.668 41.592 39.000 -0.127 0.000 1.175 34 F HN 0.453 nan 8.300 nan 0.000 0.468 35 S N 0.526 116.478 115.700 0.421 0.000 2.568 35 S HA 0.510 4.980 4.470 0.001 0.000 0.302 35 S C -1.585 172.904 174.600 -0.184 0.000 1.082 35 S CA -0.707 57.633 58.200 0.234 0.000 1.009 35 S CB 1.097 64.511 63.200 0.357 0.000 1.069 35 S HN 0.481 nan 8.310 nan 0.000 0.500 36 W N 1.282 122.522 121.300 -0.100 0.000 2.417 36 W HA 0.641 5.301 4.660 0.001 0.000 0.317 36 W C -0.806 175.585 176.519 -0.213 0.000 1.121 36 W CA -0.424 56.837 57.345 -0.140 0.000 1.208 36 W CB 1.023 30.418 29.460 -0.108 0.000 1.253 36 W HN 0.250 nan 8.180 nan 0.000 0.533 37 V N 4.500 124.487 119.914 0.123 0.000 2.623 37 V HA 0.528 4.649 4.120 0.001 0.000 0.304 37 V C -0.198 176.015 176.094 0.198 0.000 1.054 37 V CA -1.310 61.058 62.300 0.113 0.000 0.882 37 V CB 1.586 33.461 31.823 0.086 0.000 1.002 37 V HN 0.598 nan 8.190 nan 0.000 0.424 38 R N 3.460 123.984 120.500 0.040 0.000 2.873 38 R HA 0.857 5.197 4.340 0.001 0.000 0.264 38 R C -0.936 175.340 176.300 -0.040 0.000 1.026 38 R CA -0.912 55.072 56.100 -0.192 0.000 1.002 38 R CB 2.273 32.163 30.300 -0.684 0.000 1.174 38 R HN 0.627 nan 8.270 nan 0.000 0.488 39 Q N 1.452 121.192 119.800 -0.100 0.000 2.374 39 Q HA 0.393 4.733 4.340 0.001 0.000 0.250 39 Q C -1.374 174.603 176.000 -0.037 0.000 0.918 39 Q CA -0.481 55.327 55.803 0.008 0.000 0.778 39 Q CB 2.111 30.930 28.738 0.135 0.000 1.328 39 Q HN 0.878 nan 8.270 nan 0.000 0.445 40 A N 4.485 127.296 122.820 -0.015 0.000 2.448 40 A HA 0.472 4.792 4.320 0.001 0.000 0.239 40 A C -2.309 175.292 177.584 0.027 0.000 1.080 40 A CA -0.784 51.258 52.037 0.008 0.000 0.779 40 A CB -0.225 18.793 19.000 0.030 0.000 1.026 40 A HN 0.534 nan 8.150 nan 0.000 0.499 41 P HA 0.308 nan 4.420 nan 0.000 0.271 41 P C 0.963 178.289 177.300 0.044 0.000 1.216 41 P CA 1.410 64.537 63.100 0.044 0.000 0.776 41 P CB 0.720 32.454 31.700 0.057 0.000 0.881 42 G N 0.584 109.408 108.800 0.040 0.000 2.196 42 G HA2 -0.228 3.732 3.960 0.001 0.000 0.268 42 G HA3 -0.228 3.732 3.960 0.001 0.000 0.268 42 G C 0.257 175.177 174.900 0.033 0.000 0.975 42 G CA 0.135 45.257 45.100 0.036 0.000 0.648 42 G HN 0.545 nan 8.290 nan 0.000 0.538 43 Q N 0.003 119.824 119.800 0.036 0.000 2.286 43 Q HA 0.657 4.998 4.340 0.001 0.000 0.250 43 Q C 0.896 176.919 176.000 0.040 0.000 1.021 43 Q CA -0.020 55.806 55.803 0.037 0.000 0.930 43 Q CB 0.574 29.336 28.738 0.041 0.000 1.266 43 Q HN 0.458 nan 8.270 nan 0.000 0.491 44 G N -0.231 108.596 108.800 0.045 0.000 2.580 44 G HA2 0.497 4.457 3.960 0.001 0.000 0.278 44 G HA3 0.497 4.457 3.960 0.001 0.000 0.278 44 G C -0.429 174.515 174.900 0.073 0.000 1.212 44 G CA -0.650 44.481 45.100 0.051 0.000 0.939 44 G HN 0.338 nan 8.290 nan 0.000 0.513 45 L N -0.123 121.151 121.223 0.086 0.000 2.397 45 L HA 0.367 4.707 4.340 0.001 0.000 0.271 45 L C 0.466 177.434 176.870 0.163 0.000 1.148 45 L CA 0.008 54.926 54.840 0.130 0.000 0.825 45 L CB 1.063 43.207 42.059 0.143 0.000 1.117 45 L HN 0.544 nan 8.230 nan 0.000 0.456 46 E N 2.488 122.800 120.200 0.186 0.000 2.244 46 E HA 0.120 4.471 4.350 0.001 0.000 0.260 46 E C -1.534 175.235 176.600 0.280 0.000 0.884 46 E CA -0.769 55.775 56.400 0.239 0.000 0.777 46 E CB 1.135 30.969 29.700 0.224 0.000 1.197 46 E HN 0.490 nan 8.360 nan 0.000 0.416 47 W N 6.756 128.155 121.300 0.165 0.000 2.253 47 W HA 0.135 4.796 4.660 0.001 0.000 0.322 47 W C 0.133 176.788 176.519 0.226 0.000 1.342 47 W CA 0.149 57.585 57.345 0.152 0.000 1.218 47 W CB 0.696 30.248 29.460 0.154 0.000 1.205 47 W HN 0.694 nan 8.180 nan 0.000 0.551 48 M N 4.551 123.779 119.600 -0.620 0.000 2.800 48 M HA 0.373 4.854 4.480 0.001 0.000 0.257 48 M C 0.912 176.633 176.300 -0.966 0.000 1.309 48 M CA 0.905 55.831 55.300 -0.623 0.000 1.202 48 M CB 0.382 32.634 32.600 -0.581 0.000 1.273 48 M HN 0.563 nan 8.290 nan 0.000 0.528 49 G N -0.589 107.407 108.800 -1.340 0.000 2.328 49 G HA2 0.423 4.384 3.960 0.001 0.000 0.295 49 G HA3 0.423 4.384 3.960 0.001 0.000 0.295 49 G C -1.702 173.172 174.900 -0.045 0.000 1.413 49 G CA -0.691 43.977 45.100 -0.720 0.000 0.817 49 G HN 0.077 nan 8.290 nan 0.000 0.546 50 S N -0.980 114.919 115.700 0.332 0.000 2.599 50 S HA 0.841 5.312 4.470 0.001 0.000 0.287 50 S C -0.195 174.633 174.600 0.380 0.000 1.105 50 S CA -0.483 58.012 58.200 0.490 0.000 0.899 50 S CB 2.026 65.641 63.200 0.691 0.000 1.100 50 S HN 0.887 nan 8.310 nan 0.000 0.482 51 I N 0.468 121.278 120.570 0.400 0.000 3.911 51 I HA 0.580 4.750 4.170 0.001 0.000 0.262 51 I C -2.427 173.841 176.117 0.251 0.000 1.097 51 I CA -2.257 59.235 61.300 0.320 0.000 1.318 51 I CB 2.374 40.581 38.000 0.344 0.000 1.350 51 I HN 0.482 nan 8.210 nan 0.000 0.439 52 P HA 0.319 nan 4.420 nan 0.000 0.508 52 P C 1.124 178.363 177.300 -0.101 0.000 1.021 52 P CA 0.031 63.090 63.100 -0.068 0.000 2.265 52 P CB 1.022 32.441 31.700 -0.468 0.000 1.196 53 I N -0.721 119.631 120.570 -0.363 0.000 2.335 53 I HA -0.207 3.963 4.170 0.001 0.000 0.251 53 I C 1.096 176.995 176.117 -0.362 0.000 1.129 53 I CA 1.964 63.009 61.300 -0.425 0.000 1.402 53 I CB 0.023 37.614 38.000 -0.682 0.000 1.069 53 I HN -0.170 nan 8.210 nan 0.000 0.424 54 F N 0.172 120.142 119.950 0.033 0.000 2.622 54 F HA 0.362 4.889 4.527 0.001 0.000 0.288 54 F C 1.777 177.624 175.800 0.079 0.000 1.120 54 F CA 0.408 58.438 58.000 0.049 0.000 1.423 54 F CB -0.148 38.873 39.000 0.035 0.000 1.127 54 F HN 0.098 nan 8.300 nan 0.000 0.588 55 G N 1.633 110.581 108.800 0.246 0.000 2.143 55 G HA2 -0.274 3.686 3.960 0.001 0.000 0.248 55 G HA3 -0.274 3.686 3.960 0.001 0.000 0.248 55 G C 0.171 175.201 174.900 0.217 0.000 0.991 55 G CA 0.298 45.532 45.100 0.223 0.000 0.689 55 G HN 0.450 nan 8.290 nan 0.000 0.522 56 T N -0.496 114.209 114.554 0.252 0.000 2.897 56 T HA 0.673 5.023 4.350 0.001 0.000 0.294 56 T C 0.313 175.109 174.700 0.160 0.000 1.004 56 T CA 0.486 62.697 62.100 0.185 0.000 1.106 56 T CB 2.086 71.061 68.868 0.178 0.000 0.949 56 T HN 1.362 nan 8.240 nan 0.000 0.520 57 T N -0.142 114.451 114.554 0.064 0.000 2.906 57 T HA 0.699 5.050 4.350 0.001 0.000 0.295 57 T C -1.193 173.401 174.700 -0.177 0.000 1.075 57 T CA -1.152 60.922 62.100 -0.044 0.000 1.005 57 T CB 1.888 70.660 68.868 -0.161 0.000 1.136 57 T HN 0.960 nan 8.240 nan 0.000 0.498 58 N N 0.277 118.853 118.700 -0.207 0.000 2.331 58 N HA 0.361 5.101 4.740 0.001 0.000 0.280 58 N C -1.940 173.474 175.510 -0.160 0.000 1.155 58 N CA -0.808 52.129 53.050 -0.188 0.000 0.822 58 N CB 1.597 40.155 38.487 0.119 0.000 1.619 58 N HN 0.829 nan 8.380 nan 0.000 0.476 59 Y N -0.195 120.237 120.300 0.221 0.000 2.499 59 Y HA 0.680 5.231 4.550 0.001 0.000 0.347 59 Y C 0.571 176.609 175.900 0.231 0.000 0.987 59 Y CA -1.485 56.672 58.100 0.095 0.000 1.044 59 Y CB 1.943 40.457 38.460 0.090 0.000 1.245 59 Y HN 0.751 nan 8.280 nan 0.000 0.461 60 A N 1.825 124.856 122.820 0.351 0.000 2.498 60 A HA 0.013 4.334 4.320 0.001 0.000 0.239 60 A C 1.050 178.841 177.584 0.346 0.000 1.068 60 A CA -0.166 52.179 52.037 0.513 0.000 0.766 60 A CB 0.386 19.721 19.000 0.558 0.000 1.003 60 A HN 1.045 nan 8.150 nan 0.000 0.497 61 Q N 0.935 120.880 119.800 0.241 0.000 2.181 61 Q HA -0.220 4.121 4.340 0.001 0.000 0.205 61 Q C 1.901 177.923 176.000 0.036 0.000 0.980 61 Q CA 1.964 57.852 55.803 0.141 0.000 0.862 61 Q CB -0.114 28.686 28.738 0.103 0.000 0.905 61 Q HN 0.857 nan 8.270 nan 0.000 0.429 62 K N -0.083 120.261 120.400 -0.094 0.000 2.218 62 K HA -0.170 4.151 4.320 0.001 0.000 0.205 62 K C 0.762 177.093 176.600 -0.447 0.000 1.046 62 K CA 1.208 57.285 56.287 -0.350 0.000 0.933 62 K CB 0.073 32.211 32.500 -0.603 0.000 0.728 62 K HN 0.126 nan 8.250 nan 0.000 0.454 63 F N 0.433 120.409 119.950 0.043 0.000 2.678 63 F HA 0.244 4.771 4.527 0.001 0.000 0.305 63 F C 0.224 176.004 175.800 -0.032 0.000 1.090 63 F CA -0.619 57.373 58.000 -0.014 0.000 1.272 63 F CB 0.072 39.038 39.000 -0.057 0.000 1.060 63 F HN -0.140 nan 8.300 nan 0.000 0.576 64 Q N 0.636 120.542 119.800 0.176 0.000 2.269 64 Q HA 0.327 4.667 4.340 0.001 0.000 0.300 64 Q C 1.328 177.377 176.000 0.081 0.000 1.070 64 Q CA 1.664 57.560 55.803 0.155 0.000 0.957 64 Q CB 0.183 29.015 28.738 0.157 0.000 1.131 64 Q HN 0.560 nan 8.270 nan 0.000 0.377 65 G N 3.047 111.878 108.800 0.052 0.000 2.176 65 G HA2 -0.331 3.629 3.960 0.001 0.000 0.253 65 G HA3 -0.331 3.629 3.960 0.001 0.000 0.253 65 G C 0.800 175.692 174.900 -0.013 0.000 0.979 65 G CA 0.465 45.579 45.100 0.023 0.000 0.641 65 G HN 0.618 nan 8.290 nan 0.000 0.530 66 R N -1.201 119.281 120.500 -0.030 0.000 2.369 66 R HA 0.484 4.825 4.340 0.001 0.000 0.210 66 R C 0.275 176.494 176.300 -0.135 0.000 0.881 66 R CA 0.632 56.708 56.100 -0.040 0.000 1.031 66 R CB 1.353 31.679 30.300 0.044 0.000 1.184 66 R HN 0.388 nan 8.270 nan 0.000 0.581 67 V N 1.235 120.993 119.914 -0.260 0.000 2.656 67 V HA 0.459 4.579 4.120 0.001 0.000 0.307 67 V C -1.236 174.472 176.094 -0.644 0.000 1.051 67 V CA -0.280 61.751 62.300 -0.448 0.000 0.893 67 V CB 2.184 33.689 31.823 -0.531 0.000 0.999 67 V HN 0.050 nan 8.190 nan 0.000 0.426 68 T N 7.668 121.966 114.554 -0.427 0.000 2.841 68 T HA 0.610 4.960 4.350 0.001 0.000 0.285 68 T C -0.592 174.052 174.700 -0.095 0.000 0.991 68 T CA -0.130 61.834 62.100 -0.227 0.000 0.966 68 T CB 1.175 69.991 68.868 -0.087 0.000 0.962 68 T HN 0.495 nan 8.240 nan 0.000 0.438 69 I N 3.621 124.301 120.570 0.184 0.000 2.354 69 I HA 0.535 4.705 4.170 0.001 0.000 0.292 69 I C 0.539 176.829 176.117 0.287 0.000 0.989 69 I CA -0.568 60.883 61.300 0.252 0.000 1.188 69 I CB 1.762 40.017 38.000 0.425 0.000 1.342 69 I HN 0.709 nan 8.210 nan 0.000 0.457 70 T N 2.423 117.150 114.554 0.289 0.000 2.901 70 T HA 0.919 5.270 4.350 0.001 0.000 0.293 70 T C -0.756 174.175 174.700 0.386 0.000 1.084 70 T CA -0.927 61.358 62.100 0.308 0.000 1.008 70 T CB 2.283 71.301 68.868 0.250 0.000 1.170 70 T HN 0.704 nan 8.240 nan 0.000 0.509 71 A N 0.710 123.756 122.820 0.377 0.000 2.515 71 A HA 0.764 5.085 4.320 0.001 0.000 0.298 71 A C -1.669 176.153 177.584 0.397 0.000 1.059 71 A CA -0.790 51.497 52.037 0.417 0.000 0.698 71 A CB 1.891 21.194 19.000 0.505 0.000 1.289 71 A HN 0.959 nan 8.150 nan 0.000 0.404 72 D N 0.381 120.977 120.400 0.327 0.000 2.492 72 D HA 0.362 5.003 4.640 0.001 0.000 0.248 72 D C 1.114 177.283 176.300 -0.219 0.000 1.101 72 D CA -0.176 53.906 54.000 0.138 0.000 0.840 72 D CB 1.182 42.086 40.800 0.174 0.000 1.209 72 D HN 0.578 nan 8.370 nan 0.000 0.524 73 E N 1.786 121.705 120.200 -0.469 0.000 2.047 73 E HA -0.204 4.146 4.350 0.001 0.000 0.191 73 E C 1.495 177.699 176.600 -0.660 0.000 0.987 73 E CA 1.217 56.899 56.400 -1.197 0.000 0.799 73 E CB -0.273 29.051 29.700 -0.626 0.000 0.752 73 E HN 0.390 nan 8.360 nan 0.000 0.449 74 S N 1.035 116.555 115.700 -0.300 0.000 2.447 74 S HA -0.103 4.367 4.470 0.001 0.000 0.233 74 S C 2.094 176.618 174.600 -0.127 0.000 1.006 74 S CA 1.447 59.545 58.200 -0.171 0.000 0.957 74 S CB -0.602 62.544 63.200 -0.089 0.000 0.773 74 S HN 0.488 nan 8.310 nan 0.000 0.507 75 T N -2.568 111.916 114.554 -0.116 0.000 3.054 75 T HA 0.328 4.678 4.350 0.001 0.000 0.255 75 T C 0.644 175.311 174.700 -0.054 0.000 1.035 75 T CA 0.487 62.557 62.100 -0.050 0.000 0.941 75 T CB -0.262 68.617 68.868 0.019 0.000 1.026 75 T HN 0.516 nan 8.240 nan 0.000 0.533 76 S N 0.892 116.504 115.700 -0.147 0.000 3.631 76 S HA -0.141 4.329 4.470 0.001 0.000 0.366 76 S C -0.151 174.532 174.600 0.139 0.000 0.993 76 S CA 0.886 59.095 58.200 0.015 0.000 1.167 76 S CB -1.896 61.388 63.200 0.140 0.000 0.909 76 S HN 0.847 nan 8.310 nan 0.000 0.478 77 T N 1.796 116.385 114.554 0.058 0.000 2.886 77 T HA 0.742 5.092 4.350 0.001 0.000 0.292 77 T C -0.149 174.423 174.700 -0.215 0.000 1.012 77 T CA 0.070 62.074 62.100 -0.160 0.000 0.982 77 T CB 1.831 70.515 68.868 -0.307 0.000 1.018 77 T HN 0.761 nan 8.240 nan 0.000 0.451 78 A N 2.455 125.058 122.820 -0.361 0.000 2.306 78 A HA 0.889 5.209 4.320 0.001 0.000 0.330 78 A C -1.595 175.844 177.584 -0.242 0.000 1.146 78 A CA -0.614 51.301 52.037 -0.202 0.000 0.827 78 A CB 0.699 19.518 19.000 -0.301 0.000 1.178 78 A HN 0.790 nan 8.150 nan 0.000 0.490 79 Y N 0.270 120.725 120.300 0.259 0.000 2.512 79 Y HA 0.621 5.171 4.550 0.001 0.000 0.348 79 Y C -0.016 175.771 175.900 -0.187 0.000 0.990 79 Y CA -0.825 57.322 58.100 0.079 0.000 1.033 79 Y CB 2.279 40.736 38.460 -0.005 0.000 1.259 79 Y HN 0.581 nan 8.280 nan 0.000 0.461 80 M N 3.269 122.512 119.600 -0.596 0.000 2.197 80 M HA 0.344 4.824 4.480 0.001 0.000 0.301 80 M C -1.578 174.360 176.300 -0.603 0.000 0.987 80 M CA -0.396 54.337 55.300 -0.944 0.000 0.921 80 M CB 1.603 32.949 32.600 -2.089 0.000 1.569 80 M HN 0.941 nan 8.290 nan 0.000 0.431 81 E N 4.526 124.483 120.200 -0.404 0.000 2.145 81 E HA 0.501 4.851 4.350 0.001 0.000 0.270 81 E C -1.949 174.453 176.600 -0.329 0.000 0.906 81 E CA -0.664 55.542 56.400 -0.323 0.000 0.761 81 E CB 1.617 31.186 29.700 -0.218 0.000 1.116 81 E HN 0.650 nan 8.360 nan 0.000 0.408 82 L N 4.498 125.527 121.223 -0.324 0.000 2.325 82 L HA 0.441 4.781 4.340 0.001 0.000 0.281 82 L C -0.628 176.136 176.870 -0.177 0.000 1.004 82 L CA -0.230 54.450 54.840 -0.266 0.000 0.823 82 L CB 1.478 43.347 42.059 -0.316 0.000 1.236 82 L HN 0.595 nan 8.230 nan 0.000 0.415 83 S N 2.118 117.744 115.700 -0.123 0.000 2.745 83 S HA 0.636 5.106 4.470 0.001 0.000 0.292 83 S C 0.364 174.937 174.600 -0.045 0.000 1.133 83 S CA 0.016 58.167 58.200 -0.083 0.000 0.998 83 S CB 1.257 64.413 63.200 -0.073 0.000 1.087 83 S HN 0.819 nan 8.310 nan 0.000 0.551 84 S N 0.171 115.851 115.700 -0.033 0.000 3.559 84 S HA -0.112 4.358 4.470 0.001 0.000 0.369 84 S C 0.057 174.655 174.600 -0.003 0.000 0.987 84 S CA 0.083 58.275 58.200 -0.015 0.000 1.187 84 S CB -1.806 61.390 63.200 -0.007 0.000 0.914 84 S HN 0.646 nan 8.310 nan 0.000 0.480 85 L N 1.696 122.913 121.223 -0.011 0.000 2.543 85 L HA 0.172 4.512 4.340 0.001 0.000 0.285 85 L C 1.227 178.109 176.870 0.021 0.000 1.236 85 L CA 1.375 56.218 54.840 0.005 0.000 0.871 85 L CB -0.017 42.036 42.059 -0.010 0.000 1.121 85 L HN 0.510 nan 8.230 nan 0.000 0.501 86 R N 0.676 121.201 120.500 0.041 0.000 2.855 86 R HA 0.455 4.795 4.340 0.001 0.000 0.266 86 R C 0.906 177.238 176.300 0.053 0.000 1.034 86 R CA -0.067 56.056 56.100 0.038 0.000 0.944 86 R CB 0.719 31.039 30.300 0.033 0.000 1.219 86 R HN 0.503 nan 8.270 nan 0.000 0.474 87 S N 0.169 115.894 115.700 0.042 0.000 2.400 87 S HA -0.223 4.248 4.470 0.001 0.000 0.232 87 S C 1.400 176.039 174.600 0.066 0.000 1.025 87 S CA 1.603 59.833 58.200 0.050 0.000 0.993 87 S CB -0.424 62.793 63.200 0.028 0.000 0.808 87 S HN 0.768 nan 8.310 nan 0.000 0.478 88 E N 1.304 121.541 120.200 0.062 0.000 2.409 88 E HA -0.133 4.217 4.350 0.001 0.000 0.198 88 E C 0.415 177.079 176.600 0.106 0.000 1.024 88 E CA 0.958 57.401 56.400 0.072 0.000 0.861 88 E CB -0.517 29.216 29.700 0.056 0.000 0.788 88 E HN 0.568 nan 8.360 nan 0.000 0.521 89 D N 1.479 121.957 120.400 0.130 0.000 2.349 89 D HA 0.003 4.643 4.640 0.001 0.000 0.224 89 D C -0.097 176.336 176.300 0.222 0.000 1.029 89 D CA 0.349 54.468 54.000 0.199 0.000 0.879 89 D CB 0.039 40.957 40.800 0.197 0.000 0.906 89 D HN 0.035 nan 8.370 nan 0.000 0.528 90 T N 1.526 116.172 114.554 0.154 0.000 2.793 90 T HA 0.394 4.744 4.350 0.001 0.000 0.289 90 T C 0.182 174.949 174.700 0.112 0.000 0.956 90 T CA 0.109 62.299 62.100 0.151 0.000 1.177 90 T CB 0.588 69.530 68.868 0.124 0.000 0.897 90 T HN 0.146 nan 8.240 nan 0.000 0.533 91 A N 3.290 126.183 122.820 0.121 0.000 2.583 91 A HA 0.566 4.886 4.320 0.001 0.000 0.292 91 A C -0.843 176.713 177.584 -0.046 0.000 1.045 91 A CA -0.835 51.169 52.037 -0.054 0.000 0.672 91 A CB 0.828 19.636 19.000 -0.320 0.000 1.283 91 A HN 0.550 nan 8.150 nan 0.000 0.419 92 V N 1.536 121.370 119.914 -0.133 0.000 2.508 92 V HA 0.301 4.421 4.120 0.001 0.000 0.281 92 V C -0.846 175.027 176.094 -0.368 0.000 1.041 92 V CA 0.416 62.595 62.300 -0.202 0.000 1.016 92 V CB 0.054 31.699 31.823 -0.296 0.000 0.984 92 V HN 0.637 nan 8.190 nan 0.000 0.478 93 Y N 4.488 124.665 120.300 -0.205 0.000 2.331 93 Y HA 0.568 5.119 4.550 0.001 0.000 0.338 93 Y C -0.262 175.608 175.900 -0.051 0.000 0.992 93 Y CA -0.614 57.467 58.100 -0.032 0.000 1.121 93 Y CB 1.184 39.673 38.460 0.048 0.000 1.184 93 Y HN 0.527 nan 8.280 nan 0.000 0.469 94 Y N 1.868 122.362 120.300 0.322 0.000 2.377 94 Y HA 0.485 5.035 4.550 0.001 0.000 0.339 94 Y C 0.257 176.028 175.900 -0.216 0.000 1.011 94 Y CA -1.317 56.875 58.100 0.154 0.000 1.093 94 Y CB 1.171 39.799 38.460 0.280 0.000 1.201 94 Y HN 0.696 nan 8.280 nan 0.000 0.455 95 c N 1.006 119.267 118.600 -0.566 0.000 2.466 95 c HA 0.968 5.538 4.570 0.001 0.000 0.379 95 c C 0.150 173.880 174.090 -0.600 0.000 1.251 95 c CA -0.693 54.957 56.329 -1.131 0.000 2.263 95 c CB -0.143 41.476 42.510 -1.486 0.000 2.511 95 c HN 0.973 nan 8.230 nan 0.000 0.573 96 A N 2.824 125.275 122.820 -0.615 0.000 2.488 96 A HA 0.800 5.120 4.320 0.001 0.000 0.298 96 A C -0.691 176.835 177.584 -0.096 0.000 1.044 96 A CA -0.586 51.059 52.037 -0.653 0.000 0.693 96 A CB 1.125 19.208 19.000 -1.528 0.000 1.272 96 A HN 1.024 nan 8.150 nan 0.000 0.402 97 R N 1.509 122.000 120.500 -0.015 0.000 2.393 97 R HA 0.662 5.002 4.340 0.001 0.000 0.310 97 R C -1.079 175.290 176.300 0.115 0.000 0.968 97 R CA -0.381 55.734 56.100 0.025 0.000 0.867 97 R CB 0.896 31.110 30.300 -0.144 0.000 1.124 97 R HN 0.850 nan 8.270 nan 0.000 0.450 98 Y N 1.764 122.028 120.300 -0.059 0.000 2.753 98 Y HA 0.558 5.109 4.550 0.001 0.000 0.324 98 Y C -0.311 175.531 175.900 -0.098 0.000 1.147 98 Y CA -1.898 56.085 58.100 -0.195 0.000 1.173 98 Y CB 0.353 38.523 38.460 -0.483 0.000 1.361 98 Y HN 0.605 nan 8.280 nan 0.000 0.545 99 F N 0.383 120.270 119.950 -0.105 0.000 3.074 99 F HA -0.250 4.278 4.527 0.001 0.000 0.287 99 F C 1.174 176.859 175.800 -0.192 0.000 0.932 99 F CA 0.789 58.660 58.000 -0.215 0.000 0.995 99 F CB -1.916 36.907 39.000 -0.296 0.000 0.966 99 F HN 0.820 nan 8.300 nan 0.000 0.721 100 D N 0.050 120.455 120.400 0.008 0.000 2.123 100 D HA -0.102 4.539 4.640 0.001 0.000 0.196 100 D C 1.280 177.574 176.300 -0.010 0.000 0.992 100 D CA 2.120 56.115 54.000 -0.008 0.000 0.833 100 D CB 0.295 41.087 40.800 -0.014 0.000 0.954 100 D HN 0.490 nan 8.370 nan 0.000 0.455 101 T N -3.512 111.021 114.554 -0.035 0.000 2.888 101 T HA 0.266 4.617 4.350 0.001 0.000 0.288 101 T C 0.888 175.547 174.700 -0.068 0.000 1.063 101 T CA -0.320 61.747 62.100 -0.055 0.000 1.010 101 T CB 0.389 69.177 68.868 -0.134 0.000 1.214 101 T HN 0.226 nan 8.240 nan 0.000 0.533 102 Y N 0.980 121.255 120.300 -0.041 0.000 2.403 102 Y HA 0.031 4.582 4.550 0.001 0.000 0.291 102 Y C 1.333 177.188 175.900 -0.075 0.000 1.143 102 Y CA 1.362 59.420 58.100 -0.069 0.000 1.257 102 Y CB -0.994 37.417 38.460 -0.082 0.000 0.984 102 Y HN 0.779 nan 8.280 nan 0.000 0.550 103 N N -1.088 117.170 118.700 -0.735 0.000 2.200 103 N HA 0.041 4.781 4.740 0.001 0.000 0.224 103 N C -0.379 174.815 175.510 -0.526 0.000 1.179 103 N CA -0.363 52.329 53.050 -0.596 0.000 0.877 103 N CB 0.054 38.192 38.487 -0.582 0.000 1.072 103 N HN 0.034 nan 8.380 nan 0.000 0.519 104 N N 0.942 119.373 118.700 -0.448 0.000 2.558 104 N HA 0.094 4.834 4.740 0.001 0.000 0.233 104 N C -0.689 174.543 175.510 -0.463 0.000 1.038 104 N CA -0.463 52.394 53.050 -0.322 0.000 0.934 104 N CB 0.278 38.652 38.487 -0.188 0.000 1.175 104 N HN 0.249 nan 8.380 nan 0.000 0.512 105 Y N 0.511 120.604 120.300 -0.346 0.000 2.511 105 Y HA 0.288 4.838 4.550 0.001 0.000 0.279 105 Y C 1.868 177.401 175.900 -0.612 0.000 1.157 105 Y CA -0.184 57.571 58.100 -0.575 0.000 1.300 105 Y CB 0.039 38.202 38.460 -0.495 0.000 1.052 105 Y HN 0.388 nan 8.280 nan 0.000 0.529 106 G N -0.333 108.287 108.800 -0.300 0.000 2.634 106 G HA2 0.251 4.211 3.960 0.001 0.000 0.255 106 G HA3 0.251 4.211 3.960 0.001 0.000 0.255 106 G C -0.969 173.705 174.900 -0.377 0.000 1.205 106 G CA -0.536 44.349 45.100 -0.358 0.000 0.884 106 G HN 0.094 nan 8.290 nan 0.000 0.549 107 F N 1.056 121.015 119.950 0.015 0.000 2.423 107 F HA 0.418 4.945 4.527 0.001 0.000 0.356 107 F C 1.357 177.190 175.800 0.056 0.000 1.170 107 F CA -0.274 57.681 58.000 -0.075 0.000 1.163 107 F CB 1.037 39.797 39.000 -0.400 0.000 1.318 107 F HN 0.495 nan 8.300 nan 0.000 0.569 108 A N 2.807 125.711 122.820 0.139 0.000 1.930 108 A HA 0.006 4.326 4.320 0.001 0.000 0.215 108 A C 0.879 178.580 177.584 0.194 0.000 1.176 108 A CA 0.794 52.919 52.037 0.146 0.000 0.632 108 A CB -0.152 18.885 19.000 0.062 0.000 0.819 108 A HN 0.567 nan 8.150 nan 0.000 0.445 109 N N -1.371 117.388 118.700 0.099 0.000 2.321 109 N HA 0.450 5.191 4.740 0.001 0.000 0.299 109 N C -1.804 173.707 175.510 0.002 0.000 1.048 109 N CA -0.193 52.927 53.050 0.116 0.000 0.836 109 N CB 1.234 39.749 38.487 0.047 0.000 1.269 109 N HN 0.372 nan 8.380 nan 0.000 0.486 110 W N 0.148 121.445 121.300 -0.005 0.000 2.736 110 W HA 0.566 5.227 4.660 0.001 0.000 0.335 110 W C 0.826 177.337 176.519 -0.014 0.000 1.059 110 W CA -0.699 56.620 57.345 -0.043 0.000 1.226 110 W CB 1.115 30.502 29.460 -0.122 0.000 1.416 110 W HN 0.482 nan 8.180 nan 0.000 0.505 111 G N 1.705 110.615 108.800 0.185 0.000 2.667 111 G HA2 0.121 4.081 3.960 0.001 0.000 0.250 111 G HA3 0.121 4.081 3.960 0.001 0.000 0.250 111 G C 0.854 175.927 174.900 0.288 0.000 1.212 111 G CA -0.342 44.848 45.100 0.151 0.000 0.874 111 G HN 0.580 nan 8.290 nan 0.000 0.561 112 Q N 0.072 119.985 119.800 0.189 0.000 2.437 112 Q HA 0.158 4.499 4.340 0.001 0.000 0.210 112 Q C 0.870 177.003 176.000 0.223 0.000 0.972 112 Q CA 1.132 57.051 55.803 0.193 0.000 0.903 112 Q CB -0.463 28.335 28.738 0.101 0.000 0.967 112 Q HN 1.893 nan 8.270 nan 0.000 0.486 113 G N 0.120 109.003 108.800 0.139 0.000 2.788 113 G HA2 -0.123 3.838 3.960 0.001 0.000 0.686 113 G HA3 -0.123 3.838 3.960 0.001 0.000 0.686 113 G C -0.908 173.930 174.900 -0.103 0.000 1.147 113 G CA -0.270 44.675 45.100 -0.259 0.000 0.755 113 G HN 0.184 nan 8.290 nan 0.000 0.634 114 T N 3.215 117.725 114.554 -0.073 0.000 2.833 114 T HA 0.522 4.872 4.350 0.001 0.000 0.297 114 T C 0.633 175.358 174.700 0.042 0.000 1.015 114 T CA -0.568 61.543 62.100 0.018 0.000 0.963 114 T CB 1.385 70.298 68.868 0.076 0.000 0.955 114 T HN 0.654 nan 8.240 nan 0.000 0.449 115 L N 4.605 125.838 121.223 0.016 0.000 2.410 115 L HA 0.391 4.731 4.340 0.001 0.000 0.273 115 L C -0.718 176.196 176.870 0.073 0.000 1.144 115 L CA -0.044 54.824 54.840 0.047 0.000 0.863 115 L CB 0.576 42.645 42.059 0.017 0.000 1.140 115 L HN 0.384 nan 8.230 nan 0.000 0.463 116 V N 3.961 123.960 119.914 0.141 0.000 2.407 116 V HA 0.295 4.415 4.120 0.001 0.000 0.291 116 V C -0.026 176.143 176.094 0.124 0.000 1.018 116 V CA -0.544 61.811 62.300 0.092 0.000 0.842 116 V CB 1.950 33.776 31.823 0.005 0.000 0.996 116 V HN 0.764 nan 8.190 nan 0.000 0.426 117 T N 4.719 119.331 114.554 0.097 0.000 2.758 117 T HA 0.515 4.865 4.350 0.001 0.000 0.285 117 T C -0.222 174.566 174.700 0.147 0.000 0.981 117 T CA -0.345 61.836 62.100 0.135 0.000 0.965 117 T CB 1.398 70.350 68.868 0.141 0.000 0.927 117 T HN 0.324 nan 8.240 nan 0.000 0.448 118 V N 3.358 123.357 119.914 0.141 0.000 2.347 118 V HA 0.741 4.861 4.120 0.001 0.000 0.280 118 V C 0.110 176.275 176.094 0.118 0.000 1.021 118 V CA -0.456 61.912 62.300 0.114 0.000 0.847 118 V CB 1.259 33.130 31.823 0.081 0.000 0.990 118 V HN 0.912 nan 8.190 nan 0.000 0.444 119 S N 2.468 118.237 115.700 0.114 0.000 2.535 119 S HA 0.345 4.815 4.470 0.001 0.000 0.272 119 S C 0.826 175.388 174.600 -0.063 0.000 1.149 119 S CA 0.099 58.318 58.200 0.030 0.000 0.888 119 S CB 2.130 65.374 63.200 0.074 0.000 1.110 119 S HN 0.929 nan 8.310 nan 0.000 0.463 120 S N 2.601 118.227 115.700 -0.123 0.000 2.522 120 S HA 0.301 4.771 4.470 0.001 0.000 0.227 120 S C 0.991 175.453 174.600 -0.230 0.000 0.986 120 S CA 0.325 58.446 58.200 -0.131 0.000 0.929 120 S CB -0.442 62.697 63.200 -0.101 0.000 0.769 120 S HN 1.141 nan 8.310 nan 0.000 0.529 121 A N 1.557 124.103 122.820 -0.456 0.000 2.466 121 A HA 0.563 4.883 4.320 0.001 0.000 0.238 121 A C 0.405 177.659 177.584 -0.551 0.000 1.074 121 A CA -0.271 51.355 52.037 -0.684 0.000 0.774 121 A CB 0.155 18.367 19.000 -1.314 0.000 1.015 121 A HN 0.392 nan 8.150 nan 0.000 0.498 122 S N -0.055 115.483 115.700 -0.269 0.000 2.537 122 S HA 0.497 4.967 4.470 0.001 0.000 0.301 122 S C 0.111 174.859 174.600 0.246 0.000 1.092 122 S CA -0.540 57.671 58.200 0.018 0.000 1.048 122 S CB 1.404 64.616 63.200 0.019 0.000 1.053 122 S HN 0.786 nan 8.310 nan 0.000 0.501 123 T N 3.225 117.999 114.554 0.366 0.000 2.923 123 T HA 0.105 4.456 4.350 0.001 0.000 0.304 123 T C 0.011 174.887 174.700 0.293 0.000 1.044 123 T CA 0.612 62.951 62.100 0.398 0.000 1.141 123 T CB -0.161 68.856 68.868 0.249 0.000 1.023 123 T HN 0.511 nan 8.240 nan 0.000 0.533 124 K N 1.340 121.937 120.400 0.330 0.000 2.561 124 K HA 0.486 4.806 4.320 0.001 0.000 0.254 124 K C -0.128 176.553 176.600 0.134 0.000 0.942 124 K CA -0.681 55.731 56.287 0.207 0.000 0.818 124 K CB 1.535 34.137 32.500 0.169 0.000 1.306 124 K HN 0.749 nan 8.250 nan 0.000 0.435 125 G N 3.548 112.407 108.800 0.097 0.000 2.476 125 G HA2 0.416 4.377 3.960 0.001 0.000 0.269 125 G HA3 0.416 4.377 3.960 0.001 0.000 0.269 125 G C -2.443 172.440 174.900 -0.029 0.000 1.195 125 G CA -1.010 44.094 45.100 0.007 0.000 0.843 125 G HN 0.406 nan 8.290 nan 0.000 0.545 126 P HA 0.272 nan 4.420 nan 0.000 0.278 126 P C -0.428 176.849 177.300 -0.038 0.000 1.258 126 P CA -0.424 62.679 63.100 0.005 0.000 0.811 126 P CB 1.449 33.127 31.700 -0.035 0.000 1.063 127 S N -0.153 115.529 115.700 -0.030 0.000 2.541 127 S HA 0.437 4.908 4.470 0.001 0.000 0.283 127 S C -0.138 174.260 174.600 -0.336 0.000 1.196 127 S CA -0.568 57.507 58.200 -0.207 0.000 1.062 127 S CB 0.751 63.868 63.200 -0.139 0.000 1.009 127 S HN 0.190 nan 8.310 nan 0.000 0.502 128 V N 3.833 123.415 119.914 -0.552 0.000 2.495 128 V HA 0.615 4.735 4.120 0.001 0.000 0.298 128 V C -1.149 174.555 176.094 -0.650 0.000 1.031 128 V CA -0.605 61.450 62.300 -0.409 0.000 0.871 128 V CB 0.922 32.604 31.823 -0.235 0.000 0.988 128 V HN 0.769 nan 8.190 nan 0.000 0.432 129 F N 4.841 124.798 119.950 0.011 0.000 2.565 129 F HA 0.669 5.197 4.527 0.001 0.000 0.313 129 F C -2.439 173.379 175.800 0.030 0.000 1.091 129 F CA -2.574 55.437 58.000 0.018 0.000 0.915 129 F CB 2.460 41.472 39.000 0.020 0.000 1.208 129 F HN 0.279 nan 8.300 nan 0.000 0.453 130 P HA 0.303 nan 4.420 nan 0.000 0.284 130 P C -0.983 176.408 177.300 0.152 0.000 1.253 130 P CA -0.254 62.943 63.100 0.163 0.000 0.800 130 P CB 1.242 33.024 31.700 0.136 0.000 0.961 131 L N 2.217 123.528 121.223 0.147 0.000 2.297 131 L HA 0.482 4.822 4.340 0.001 0.000 0.277 131 L C 0.824 177.740 176.870 0.076 0.000 1.040 131 L CA -0.859 54.039 54.840 0.097 0.000 0.867 131 L CB 0.708 42.819 42.059 0.086 0.000 1.244 131 L HN 0.367 nan 8.230 nan 0.000 0.433 132 A N 5.692 128.547 122.820 0.059 0.000 2.425 132 A HA 0.584 4.904 4.320 0.001 0.000 0.249 132 A C -2.042 175.549 177.584 0.012 0.000 1.084 132 A CA -0.923 51.141 52.037 0.045 0.000 0.781 132 A CB -0.223 18.803 19.000 0.044 0.000 1.019 132 A HN 0.423 nan 8.150 nan 0.000 0.490 133 P HA 0.352 nan 4.420 nan 0.000 0.274 133 P C -0.293 177.000 177.300 -0.011 0.000 1.246 133 P CA -0.081 63.003 63.100 -0.027 0.000 0.795 133 P CB 1.139 32.808 31.700 -0.052 0.000 1.006 141 G N -0.328 108.469 108.800 -0.004 0.000 2.948 141 G HA2 0.459 4.420 3.960 0.001 0.000 0.174 141 G HA3 0.459 4.420 3.960 0.001 0.000 0.174 141 G C 0.693 175.587 174.900 -0.010 0.000 1.839 141 G CA 1.850 46.946 45.100 -0.006 0.000 0.908 141 G HN 1.578 nan 8.290 nan 0.000 0.419 142 T N -2.728 111.816 114.554 -0.016 0.000 2.942 142 T HA 0.739 5.089 4.350 0.001 0.000 0.289 142 T C -0.531 174.146 174.700 -0.038 0.000 1.044 142 T CA -0.106 61.977 62.100 -0.028 0.000 1.023 142 T CB 2.049 70.899 68.868 -0.030 0.000 1.123 142 T HN 1.033 nan 8.240 nan 0.000 0.512 143 A N 0.451 123.234 122.820 -0.061 0.000 2.454 143 A HA 0.903 5.223 4.320 0.001 0.000 0.302 143 A C -0.382 177.138 177.584 -0.107 0.000 1.079 143 A CA -0.950 51.043 52.037 -0.073 0.000 0.731 143 A CB 1.300 20.256 19.000 -0.075 0.000 1.299 143 A HN 1.476 nan 8.150 nan 0.000 0.413 144 A N 1.195 123.958 122.820 -0.094 0.000 2.288 144 A HA 0.705 5.026 4.320 0.001 0.000 0.320 144 A C -0.557 176.955 177.584 -0.119 0.000 1.217 144 A CA -0.378 51.593 52.037 -0.110 0.000 0.840 144 A CB 0.057 19.018 19.000 -0.066 0.000 1.179 144 A HN 1.917 nan 8.150 nan 0.000 0.504 145 L N 0.586 121.702 121.223 -0.177 0.000 2.371 145 L HA 1.089 5.429 4.340 0.001 0.000 0.262 145 L C 0.042 176.861 176.870 -0.086 0.000 1.006 145 L CA -0.150 54.614 54.840 -0.128 0.000 0.818 145 L CB 1.709 43.655 42.059 -0.189 0.000 1.354 145 L HN 0.945 nan 8.230 nan 0.000 0.415 146 G N -0.752 108.116 108.800 0.114 0.000 2.706 146 G HA2 0.625 4.585 3.960 0.001 0.000 0.307 146 G HA3 0.625 4.585 3.960 0.001 0.000 0.307 146 G C -1.889 173.272 174.900 0.435 0.000 1.307 146 G CA -0.515 44.783 45.100 0.331 0.000 0.790 146 G HN 0.815 nan 8.290 nan 0.000 0.503 147 c N -0.605 118.225 118.600 0.382 0.000 2.698 147 c HA 0.714 5.284 4.570 0.001 0.000 0.309 147 c C -0.675 173.513 174.090 0.164 0.000 1.186 147 c CA -0.560 55.886 56.329 0.196 0.000 1.474 147 c CB 0.886 43.411 42.510 0.026 0.000 2.020 147 c HN 0.787 nan 8.230 nan 0.000 0.474 148 L N 4.219 125.538 121.223 0.160 0.000 2.272 148 L HA 0.763 5.103 4.340 0.001 0.000 0.289 148 L C -0.738 176.237 176.870 0.175 0.000 1.032 148 L CA 0.169 55.112 54.840 0.173 0.000 0.810 148 L CB 1.188 43.367 42.059 0.199 0.000 1.205 148 L HN 0.489 nan 8.230 nan 0.000 0.422 149 V N 5.781 125.792 119.914 0.162 0.000 2.313 149 V HA 0.460 4.581 4.120 0.001 0.000 0.278 149 V C -0.069 176.182 176.094 0.261 0.000 1.017 149 V CA -0.631 61.758 62.300 0.148 0.000 0.823 149 V CB 1.003 32.879 31.823 0.088 0.000 1.010 149 V HN 0.763 nan 8.190 nan 0.000 0.443 150 K N 3.379 123.922 120.400 0.240 0.000 2.292 150 K HA 0.425 4.745 4.320 0.001 0.000 0.257 150 K C -0.874 175.853 176.600 0.213 0.000 0.940 150 K CA -0.502 55.930 56.287 0.240 0.000 0.811 150 K CB 1.044 33.727 32.500 0.306 0.000 1.120 150 K HN 0.683 nan 8.250 nan 0.000 0.428 151 D N 2.744 123.224 120.400 0.133 0.000 2.848 151 D HA -0.209 4.431 4.640 0.001 0.000 0.245 151 D C -1.146 175.225 176.300 0.117 0.000 1.122 151 D CA 1.157 55.198 54.000 0.067 0.000 0.769 151 D CB -1.303 39.542 40.800 0.074 0.000 1.025 151 D HN 0.506 nan 8.370 nan 0.000 0.423 152 Y N -1.335 119.003 120.300 0.063 0.000 2.587 152 Y HA 0.818 5.368 4.550 0.001 0.000 0.337 152 Y C -0.857 175.192 175.900 0.248 0.000 1.065 152 Y CA -1.699 56.392 58.100 -0.015 0.000 1.126 152 Y CB 1.530 39.792 38.460 -0.329 0.000 1.279 152 Y HN -0.015 nan 8.280 nan 0.000 0.489 153 F N 3.125 123.211 119.950 0.227 0.000 2.635 153 F HA 0.661 5.188 4.527 0.001 0.000 0.314 153 F C -3.015 173.030 175.800 0.409 0.000 1.119 153 F CA -2.246 55.952 58.000 0.329 0.000 1.000 153 F CB 2.341 41.456 39.000 0.191 0.000 1.278 153 F HN 0.434 nan 8.300 nan 0.000 0.446 154 P HA 0.224 nan 4.420 nan 0.000 0.317 154 P C -0.919 176.347 177.300 -0.057 0.000 1.307 154 P CA -0.237 62.427 63.100 -0.727 0.000 0.749 154 P CB 0.911 32.064 31.700 -0.912 0.000 1.377 155 E N 0.157 120.167 120.200 -0.316 0.000 2.408 155 E HA 0.187 4.538 4.350 0.001 0.000 0.259 155 E C -1.715 174.819 176.600 -0.110 0.000 1.110 155 E CA -0.738 55.546 56.400 -0.193 0.000 0.929 155 E CB -0.417 29.050 29.700 -0.387 0.000 0.971 155 E HN 0.436 nan 8.360 nan 0.000 0.438 156 P HA 0.371 nan 4.420 nan 0.000 0.290 156 P C -0.933 176.340 177.300 -0.044 0.000 1.302 156 P CA -0.678 62.398 63.100 -0.040 0.000 0.893 156 P CB 1.282 32.946 31.700 -0.059 0.000 1.272 157 V N 0.002 119.838 119.914 -0.130 0.000 2.555 157 V HA 0.403 4.524 4.120 0.001 0.000 0.302 157 V C -0.035 175.991 176.094 -0.113 0.000 1.038 157 V CA -0.231 61.937 62.300 -0.221 0.000 0.887 157 V CB 1.981 33.458 31.823 -0.577 0.000 0.991 157 V HN 0.618 nan 8.190 nan 0.000 0.434 158 T N 4.232 118.729 114.554 -0.097 0.000 2.829 158 T HA 0.658 5.009 4.350 0.001 0.000 0.282 158 T C -0.571 174.089 174.700 -0.067 0.000 0.990 158 T CA -0.409 61.656 62.100 -0.059 0.000 1.028 158 T CB 1.569 70.404 68.868 -0.054 0.000 0.951 158 T HN 0.369 nan 8.240 nan 0.000 0.460 159 V N 3.084 122.979 119.914 -0.031 0.000 2.531 159 V HA 0.698 4.818 4.120 0.001 0.000 0.301 159 V C 0.048 176.126 176.094 -0.026 0.000 1.034 159 V CA -0.831 61.432 62.300 -0.062 0.000 0.865 159 V CB 1.679 33.492 31.823 -0.017 0.000 0.995 159 V HN 1.077 nan 8.190 nan 0.000 0.424 160 S N 3.110 118.743 115.700 -0.111 0.000 2.677 160 S HA 0.841 5.311 4.470 0.001 0.000 0.304 160 S C -1.621 172.870 174.600 -0.181 0.000 1.108 160 S CA -0.721 57.469 58.200 -0.016 0.000 0.944 160 S CB 1.983 65.186 63.200 0.005 0.000 1.127 160 S HN 0.524 nan 8.310 nan 0.000 0.511 161 W N 0.487 121.814 121.300 0.046 0.000 2.819 161 W HA 0.524 5.184 4.660 0.001 0.000 0.337 161 W C -0.281 176.270 176.519 0.053 0.000 1.077 161 W CA -0.305 57.080 57.345 0.066 0.000 1.226 161 W CB 0.955 30.474 29.460 0.098 0.000 1.419 161 W HN 0.836 nan 8.180 nan 0.000 0.502 162 N N 1.607 120.462 118.700 0.259 0.000 2.714 162 N HA -0.238 4.503 4.740 0.001 0.000 0.252 162 N C 0.136 175.694 175.510 0.080 0.000 1.014 162 N CA 1.641 54.778 53.050 0.145 0.000 0.735 162 N CB -1.750 36.823 38.487 0.143 0.000 0.924 162 N HN 0.537 nan 8.380 nan 0.000 0.540 163 S N -2.956 112.771 115.700 0.045 0.000 3.581 163 S HA -0.139 4.331 4.470 0.001 0.000 0.354 163 S C 1.445 176.067 174.600 0.036 0.000 1.059 163 S CA 1.799 60.011 58.200 0.021 0.000 1.060 163 S CB -1.621 61.584 63.200 0.008 0.000 0.908 163 S HN 1.672 nan 8.310 nan 0.000 0.475 164 G N -0.404 108.436 108.800 0.067 0.000 2.217 164 G HA2 -0.134 3.827 3.960 0.001 0.000 0.246 164 G HA3 -0.134 3.827 3.960 0.001 0.000 0.246 164 G C 0.877 175.820 174.900 0.072 0.000 0.990 164 G CA 0.856 45.998 45.100 0.069 0.000 0.627 164 G HN 1.715 nan 8.290 nan 0.000 0.522 165 A N -0.803 122.060 122.820 0.072 0.000 2.014 165 A HA 0.545 4.865 4.320 0.001 0.000 0.218 165 A C 1.223 178.854 177.584 0.078 0.000 1.163 165 A CA 1.654 53.726 52.037 0.059 0.000 0.652 165 A CB 0.030 19.055 19.000 0.041 0.000 0.808 165 A HN 1.272 nan 8.150 nan 0.000 0.449 166 L N -0.483 120.816 121.223 0.127 0.000 2.262 166 L HA 0.529 4.869 4.340 0.001 0.000 0.288 166 L C 0.703 177.656 176.870 0.138 0.000 1.035 166 L CA 0.584 55.509 54.840 0.142 0.000 0.820 166 L CB 1.158 43.345 42.059 0.214 0.000 1.204 166 L HN 0.097 nan 8.230 nan 0.000 0.424 167 T N 0.905 115.506 114.554 0.078 0.000 3.057 167 T HA 0.218 4.569 4.350 0.001 0.000 0.254 167 T C 0.533 175.248 174.700 0.024 0.000 0.965 167 T CA 0.200 62.338 62.100 0.063 0.000 0.978 167 T CB 0.284 69.183 68.868 0.051 0.000 1.169 167 T HN 0.548 nan 8.240 nan 0.000 0.489 168 S N 0.598 116.304 115.700 0.010 0.000 2.564 168 S HA 0.460 4.930 4.470 0.001 0.000 0.278 168 S C 1.307 175.888 174.600 -0.033 0.000 1.333 168 S CA 0.478 58.673 58.200 -0.010 0.000 1.048 168 S CB 0.802 63.999 63.200 -0.005 0.000 0.900 168 S HN 0.774 nan 8.310 nan 0.000 0.505 169 G N 1.566 110.342 108.800 -0.040 0.000 2.184 169 G HA2 -0.241 3.719 3.960 0.001 0.000 0.264 169 G HA3 -0.241 3.719 3.960 0.001 0.000 0.264 169 G C 0.133 174.990 174.900 -0.072 0.000 0.975 169 G CA 0.133 45.201 45.100 -0.054 0.000 0.642 169 G HN 0.686 nan 8.290 nan 0.000 0.536 170 V N 0.448 120.325 119.914 -0.062 0.000 2.583 170 V HA 0.518 4.638 4.120 0.001 0.000 0.287 170 V C 0.367 176.504 176.094 0.071 0.000 1.051 170 V CA 0.039 62.316 62.300 -0.038 0.000 1.010 170 V CB 1.524 33.360 31.823 0.023 0.000 0.988 170 V HN 0.449 nan 8.190 nan 0.000 0.478 171 H N 2.289 121.373 119.070 0.023 0.000 3.013 171 H HA 0.404 4.960 4.556 0.001 0.000 0.326 171 H C -0.721 174.684 175.328 0.128 0.000 0.973 171 H CA -0.519 55.523 56.048 -0.010 0.000 1.369 171 H CB 1.103 30.814 29.762 -0.086 0.000 1.598 171 H HN 0.680 nan 8.280 nan 0.000 0.518 172 T N 5.886 120.657 114.554 0.363 0.000 2.744 172 T HA 0.203 4.553 4.350 0.001 0.000 0.291 172 T C -0.246 174.636 174.700 0.302 0.000 0.957 172 T CA -0.291 62.021 62.100 0.353 0.000 1.002 172 T CB 0.156 69.175 68.868 0.253 0.000 0.919 172 T HN 0.282 nan 8.240 nan 0.000 0.468 173 F N 3.478 123.504 119.950 0.128 0.000 2.371 173 F HA 0.375 4.903 4.527 0.001 0.000 0.329 173 F C -1.635 174.232 175.800 0.111 0.000 1.107 173 F CA -2.419 55.628 58.000 0.077 0.000 1.137 173 F CB 0.497 39.476 39.000 -0.035 0.000 1.214 173 F HN 0.338 nan 8.300 nan 0.000 0.536 174 P HA 0.081 nan 4.420 nan 0.000 0.266 174 P C -0.918 176.512 177.300 0.216 0.000 1.195 174 P CA -0.179 63.034 63.100 0.190 0.000 0.768 174 P CB 0.486 32.275 31.700 0.147 0.000 0.838 175 A N 2.928 125.870 122.820 0.204 0.000 2.425 175 A HA 0.234 4.554 4.320 0.001 0.000 0.242 175 A C 0.046 177.756 177.584 0.210 0.000 1.077 175 A CA -0.197 51.979 52.037 0.231 0.000 0.781 175 A CB 0.118 19.275 19.000 0.262 0.000 1.020 175 A HN 0.440 nan 8.150 nan 0.000 0.494 176 V N 2.567 122.583 119.914 0.170 0.000 2.539 176 V HA 0.448 4.569 4.120 0.001 0.000 0.292 176 V C -0.439 175.707 176.094 0.087 0.000 1.045 176 V CA -0.616 61.751 62.300 0.111 0.000 0.945 176 V CB 1.312 33.169 31.823 0.057 0.000 0.993 176 V HN 0.852 nan 8.190 nan 0.000 0.464 177 L N 7.086 128.317 121.223 0.014 0.000 2.255 177 L HA 0.485 4.825 4.340 0.001 0.000 0.289 177 L C 0.089 176.856 176.870 -0.172 0.000 1.046 177 L CA 0.361 55.068 54.840 -0.221 0.000 0.816 177 L CB 1.105 43.018 42.059 -0.243 0.000 1.197 177 L HN 0.749 nan 8.230 nan 0.000 0.427 178 Q N 2.198 121.879 119.800 -0.198 0.000 2.306 178 Q HA 0.225 4.565 4.340 0.001 0.000 0.241 178 Q C 1.351 177.273 176.000 -0.132 0.000 0.948 178 Q CA 0.300 56.027 55.803 -0.128 0.000 0.886 178 Q CB 1.037 29.712 28.738 -0.105 0.000 1.227 178 Q HN 0.842 nan 8.270 nan 0.000 0.457 179 S N 0.124 115.770 115.700 -0.091 0.000 2.420 179 S HA -0.243 4.227 4.470 0.001 0.000 0.237 179 S C 1.801 176.343 174.600 -0.096 0.000 1.023 179 S CA 1.606 59.757 58.200 -0.082 0.000 0.991 179 S CB -0.529 62.636 63.200 -0.058 0.000 0.792 179 S HN 0.723 nan 8.310 nan 0.000 0.488 180 S N 0.812 116.449 115.700 -0.104 0.000 2.469 180 S HA 0.268 4.738 4.470 0.001 0.000 0.238 180 S C 1.798 176.306 174.600 -0.154 0.000 0.998 180 S CA 0.933 59.068 58.200 -0.109 0.000 0.957 180 S CB -1.075 62.069 63.200 -0.093 0.000 0.764 180 S HN 1.672 nan 8.310 nan 0.000 0.514 181 G N 0.296 108.981 108.800 -0.191 0.000 2.175 181 G HA2 -0.206 3.755 3.960 0.001 0.000 0.244 181 G HA3 -0.206 3.755 3.960 0.001 0.000 0.244 181 G C -0.078 174.634 174.900 -0.314 0.000 0.982 181 G CA 0.249 45.193 45.100 -0.261 0.000 0.641 181 G HN 0.553 nan 8.290 nan 0.000 0.527 182 L N -0.202 120.866 121.223 -0.258 0.000 2.344 182 L HA 0.721 5.061 4.340 0.001 0.000 0.272 182 L C 0.419 177.070 176.870 -0.365 0.000 1.035 182 L CA -1.495 53.218 54.840 -0.213 0.000 0.807 182 L CB 0.882 42.885 42.059 -0.094 0.000 1.237 182 L HN 0.075 nan 8.230 nan 0.000 0.442 183 Y N -0.265 119.832 120.300 -0.338 0.000 2.376 183 Y HA 0.495 5.045 4.550 0.001 0.000 0.325 183 Y C 0.317 175.893 175.900 -0.541 0.000 1.199 183 Y CA -0.318 57.467 58.100 -0.525 0.000 1.206 183 Y CB 1.911 39.847 38.460 -0.873 0.000 1.229 183 Y HN 0.463 nan 8.280 nan 0.000 0.480 184 S N 3.368 119.028 115.700 -0.066 0.000 2.564 184 S HA 0.766 5.237 4.470 0.001 0.000 0.274 184 S C -1.432 173.295 174.600 0.212 0.000 1.124 184 S CA -0.904 57.361 58.200 0.108 0.000 0.869 184 S CB 1.832 65.086 63.200 0.090 0.000 1.105 184 S HN 0.629 nan 8.310 nan 0.000 0.472 185 L N -0.877 120.520 121.223 0.290 0.000 2.502 185 L HA 0.896 5.237 4.340 0.001 0.000 0.253 185 L C -1.446 175.536 176.870 0.187 0.000 1.070 185 L CA -0.660 54.323 54.840 0.239 0.000 0.871 185 L CB 1.634 43.867 42.059 0.289 0.000 1.487 185 L HN 0.630 nan 8.230 nan 0.000 0.408 186 S N 0.439 116.239 115.700 0.167 0.000 2.548 186 S HA 0.667 5.138 4.470 0.001 0.000 0.286 186 S C -0.879 173.876 174.600 0.258 0.000 1.098 186 S CA -0.503 57.783 58.200 0.143 0.000 0.930 186 S CB 1.837 65.033 63.200 -0.006 0.000 1.070 186 S HN 0.725 nan 8.310 nan 0.000 0.480 187 S N 1.624 117.503 115.700 0.299 0.000 2.532 187 S HA 0.775 5.245 4.470 0.001 0.000 0.299 187 S C -0.844 174.015 174.600 0.433 0.000 1.105 187 S CA -0.607 57.853 58.200 0.434 0.000 1.018 187 S CB 0.518 64.023 63.200 0.508 0.000 1.021 187 S HN 0.763 nan 8.310 nan 0.000 0.483 188 V N 2.334 122.437 119.914 0.314 0.000 2.823 188 V HA 0.930 5.051 4.120 0.001 0.000 0.312 188 V C -0.853 175.178 176.094 -0.105 0.000 1.072 188 V CA -0.824 61.533 62.300 0.095 0.000 0.937 188 V CB 1.501 33.372 31.823 0.080 0.000 1.013 188 V HN 0.631 nan 8.190 nan 0.000 0.430 189 V N 1.700 121.388 119.914 -0.375 0.000 2.588 189 V HA 0.682 4.803 4.120 0.001 0.000 0.304 189 V C 0.329 176.238 176.094 -0.308 0.000 1.042 189 V CA -0.126 61.906 62.300 -0.447 0.000 0.877 189 V CB 1.751 33.087 31.823 -0.812 0.000 0.996 189 V HN 1.145 nan 8.190 nan 0.000 0.425 190 T N 1.631 116.072 114.554 -0.188 0.000 2.767 190 T HA 0.756 5.106 4.350 0.001 0.000 0.288 190 T C -0.302 174.308 174.700 -0.151 0.000 0.963 190 T CA -0.534 61.480 62.100 -0.143 0.000 1.019 190 T CB 1.286 70.114 68.868 -0.068 0.000 0.923 190 T HN 1.141 nan 8.240 nan 0.000 0.468 191 V N -0.040 119.773 119.914 -0.168 0.000 3.074 191 V HA 0.854 4.975 4.120 0.001 0.000 0.314 191 V C -3.177 172.878 176.094 -0.065 0.000 1.117 191 V CA -3.397 58.828 62.300 -0.125 0.000 1.014 191 V CB 1.678 33.358 31.823 -0.237 0.000 1.057 191 V HN 0.619 nan 8.190 nan 0.000 0.438 192 P HA 0.319 nan 4.420 nan 0.000 0.271 192 P C 0.815 178.118 177.300 0.005 0.000 1.216 192 P CA 0.156 63.257 63.100 0.001 0.000 0.771 192 P CB 1.111 32.824 31.700 0.021 0.000 0.864 193 S N 1.949 117.646 115.700 -0.004 0.000 2.389 193 S HA -0.219 4.251 4.470 0.001 0.000 0.231 193 S C 1.770 176.383 174.600 0.022 0.000 1.052 193 S CA 2.182 60.383 58.200 0.002 0.000 1.053 193 S CB -1.030 62.170 63.200 -0.001 0.000 0.886 193 S HN 0.708 nan 8.310 nan 0.000 0.456 194 S N 1.536 117.252 115.700 0.026 0.000 2.555 194 S HA -0.012 4.458 4.470 0.001 0.000 0.230 194 S C 1.718 176.348 174.600 0.050 0.000 0.978 194 S CA 0.875 59.094 58.200 0.032 0.000 0.934 194 S CB -0.433 62.782 63.200 0.024 0.000 0.766 194 S HN 0.632 nan 8.310 nan 0.000 0.533 195 S N 1.401 117.146 115.700 0.075 0.000 2.501 195 S HA 0.233 4.703 4.470 0.001 0.000 0.220 195 S C 1.686 176.386 174.600 0.167 0.000 0.997 195 S CA -0.104 58.168 58.200 0.121 0.000 0.919 195 S CB -0.741 62.568 63.200 0.181 0.000 0.778 195 S HN 0.501 nan 8.310 nan 0.000 0.523 196 L N 1.276 122.581 121.223 0.136 0.000 2.127 196 L HA -0.033 4.308 4.340 0.001 0.000 0.211 196 L C 2.843 179.785 176.870 0.120 0.000 1.089 196 L CA 1.398 56.324 54.840 0.143 0.000 0.757 196 L CB -1.073 41.027 42.059 0.068 0.000 0.899 196 L HN 0.565 nan 8.230 nan 0.000 0.434 197 G N -1.059 107.788 108.800 0.080 0.000 2.396 197 G HA2 -0.150 3.810 3.960 0.001 0.000 0.214 197 G HA3 -0.150 3.810 3.960 0.001 0.000 0.214 197 G C 1.580 176.509 174.900 0.048 0.000 1.166 197 G CA 1.023 46.157 45.100 0.057 0.000 0.793 197 G HN 0.285 nan 8.290 nan 0.000 0.533 198 T N 0.127 114.707 114.554 0.043 0.000 2.852 198 T HA 0.301 4.651 4.350 0.001 0.000 0.256 198 T C 1.506 176.197 174.700 -0.014 0.000 1.038 198 T CA 1.254 63.363 62.100 0.016 0.000 1.141 198 T CB -0.255 68.620 68.868 0.012 0.000 0.869 198 T HN 0.532 nan 8.240 nan 0.000 0.439 199 Q N 1.503 121.285 119.800 -0.031 0.000 2.241 199 Q HA 0.571 4.911 4.340 0.001 0.000 0.254 199 Q C -0.013 175.813 176.000 -0.289 0.000 0.917 199 Q CA -0.536 55.151 55.803 -0.192 0.000 0.919 199 Q CB 0.555 nan 28.738 nan 0.000 1.237 199 Q HN 0.293 nan 8.270 nan 0.000 0.434 200 T N 1.513 115.888 114.554 -0.299 0.000 2.856 200 T HA 0.588 4.938 4.350 0.001 0.000 0.292 200 T C -1.094 173.383 174.700 -0.372 0.000 0.980 200 T CA 0.041 62.026 62.100 -0.191 0.000 1.091 200 T CB -0.098 68.725 68.868 -0.074 0.000 0.936 200 T HN 0.471 nan 8.240 nan 0.000 0.503 201 Y N 4.286 124.663 120.300 0.127 0.000 2.331 201 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 201 Y C 0.128 176.183 175.900 0.258 0.000 0.960 201 Y CA -0.991 57.246 58.100 0.229 0.000 1.130 201 Y CB 1.419 40.021 38.460 0.237 0.000 1.164 201 Y HN 0.494 nan 8.280 nan 0.000 0.458 202 I N 3.770 124.569 120.570 0.381 0.000 2.534 202 I HA 0.359 4.530 4.170 0.001 0.000 0.288 202 I C -0.793 175.252 176.117 -0.120 0.000 1.077 202 I CA -0.883 60.488 61.300 0.119 0.000 1.051 202 I CB 1.532 39.555 38.000 0.039 0.000 1.234 202 I HN 0.687 nan 8.210 nan 0.000 0.425 203 c N 3.080 121.359 118.600 -0.534 0.000 2.350 203 c HA 0.622 5.193 4.570 0.001 0.000 0.348 203 c C -0.240 173.535 174.090 -0.526 0.000 1.260 203 c CA -0.692 54.999 56.329 -1.063 0.000 1.966 203 c CB -0.325 41.265 42.510 -1.534 0.000 2.380 203 c HN 0.825 nan 8.230 nan 0.000 0.535 204 N N 2.252 120.684 118.700 -0.447 0.000 2.476 204 N HA 0.569 5.309 4.740 0.001 0.000 0.257 204 N C -1.082 174.294 175.510 -0.223 0.000 0.970 204 N CA -0.475 52.427 53.050 -0.247 0.000 0.938 204 N CB 1.808 40.202 38.487 -0.155 0.000 1.144 204 N HN 0.637 nan 8.380 nan 0.000 0.500 205 V N 2.168 121.971 119.914 -0.186 0.000 2.417 205 V HA 0.416 4.537 4.120 0.001 0.000 0.291 205 V C -0.383 175.641 176.094 -0.117 0.000 1.024 205 V CA -0.728 61.476 62.300 -0.160 0.000 0.861 205 V CB 1.421 33.144 31.823 -0.167 0.000 0.985 205 V HN 0.662 nan 8.190 nan 0.000 0.436 206 N N 2.499 121.137 118.700 -0.103 0.000 2.354 206 N HA 0.326 5.067 4.740 0.001 0.000 0.287 206 N C -1.122 174.354 175.510 -0.057 0.000 1.016 206 N CA -0.438 52.567 53.050 -0.076 0.000 0.871 206 N CB 1.271 39.714 38.487 -0.074 0.000 1.299 206 N HN 0.829 nan 8.380 nan 0.000 0.482 207 H N 3.440 122.418 119.070 -0.153 0.000 2.786 207 H HA 0.225 4.781 4.556 0.001 0.000 0.284 207 H C 0.286 175.555 175.328 -0.098 0.000 1.104 207 H CA -0.236 55.715 56.048 -0.163 0.000 1.339 207 H CB 0.934 30.588 29.762 -0.180 0.000 1.427 207 H HN 0.555 nan 8.280 nan 0.000 0.497 208 K N 3.419 123.613 120.400 -0.344 0.000 2.057 208 K HA -0.060 4.260 4.320 0.001 0.000 0.207 208 K C -0.968 175.447 176.600 -0.308 0.000 1.049 208 K CA 1.264 57.395 56.287 -0.261 0.000 0.931 208 K CB -0.451 31.937 32.500 -0.187 0.000 0.714 208 K HN 0.451 nan 8.250 nan 0.000 0.440 209 P HA -0.173 nan 4.420 nan 0.000 0.216 209 P C 1.022 178.244 177.300 -0.132 0.000 1.150 209 P CA 1.584 64.499 63.100 -0.309 0.000 0.843 209 P CB 0.060 31.545 31.700 -0.358 0.000 0.787 210 S N -3.019 112.634 115.700 -0.078 0.000 2.540 210 S HA 0.098 4.569 4.470 0.001 0.000 0.218 210 S C 0.613 175.243 174.600 0.050 0.000 0.977 210 S CA -0.339 57.925 58.200 0.106 0.000 0.918 210 S CB -0.968 62.412 63.200 0.302 0.000 0.806 210 S HN 0.010 nan 8.310 nan 0.000 0.496 211 N N 1.351 120.039 118.700 -0.019 0.000 2.735 211 N HA -0.115 4.626 4.740 0.001 0.000 0.248 211 N C -1.040 174.471 175.510 0.001 0.000 1.083 211 N CA 1.293 54.330 53.050 -0.022 0.000 0.703 211 N CB -2.101 36.376 38.487 -0.016 0.000 1.005 211 N HN 0.525 nan 8.380 nan 0.000 0.550 212 T N 1.199 115.770 114.554 0.029 0.000 2.771 212 T HA 0.422 4.773 4.350 0.001 0.000 0.291 212 T C 0.570 175.262 174.700 -0.013 0.000 0.954 212 T CA -0.274 61.839 62.100 0.022 0.000 1.045 212 T CB 1.479 70.378 68.868 0.051 0.000 0.917 212 T HN 0.059 nan 8.240 nan 0.000 0.484 213 K N 2.364 122.745 120.400 -0.032 0.000 2.545 213 K HA 0.669 4.989 4.320 0.001 0.000 0.252 213 K C -1.363 175.200 176.600 -0.061 0.000 0.948 213 K CA -0.702 55.555 56.287 -0.050 0.000 0.827 213 K CB 2.176 34.648 32.500 -0.046 0.000 1.128 213 K HN 0.281 nan 8.250 nan 0.000 0.429 214 V N 2.415 122.279 119.914 -0.083 0.000 2.709 214 V HA 0.327 4.447 4.120 0.001 0.000 0.308 214 V C -1.085 174.939 176.094 -0.117 0.000 1.062 214 V CA -0.910 61.333 62.300 -0.096 0.000 0.901 214 V CB 2.217 33.974 31.823 -0.110 0.000 1.003 214 V HN 0.713 nan 8.190 nan 0.000 0.425 215 D N 3.178 123.515 120.400 -0.105 0.000 2.185 215 D HA 0.570 5.211 4.640 0.001 0.000 0.247 215 D C -0.531 175.703 176.300 -0.109 0.000 1.027 215 D CA -0.498 53.433 54.000 -0.116 0.000 0.861 215 D CB 2.452 43.203 40.800 -0.082 0.000 1.202 215 D HN 0.422 nan 8.370 nan 0.000 0.453 216 K N 1.592 121.915 120.400 -0.129 0.000 2.507 216 K HA 0.206 4.526 4.320 0.001 0.000 0.252 216 K C -0.787 175.791 176.600 -0.038 0.000 0.943 216 K CA -0.869 55.366 56.287 -0.086 0.000 0.808 216 K CB 0.932 33.370 32.500 -0.103 0.000 1.142 216 K HN 0.012 nan 8.250 nan 0.000 0.426 217 K N 2.801 123.209 120.400 0.014 0.000 2.322 217 K HA 0.239 4.560 4.320 0.001 0.000 0.283 217 K C -0.475 176.194 176.600 0.114 0.000 1.042 217 K CA -0.639 55.692 56.287 0.074 0.000 0.958 217 K CB 1.268 33.805 32.500 0.062 0.000 0.984 217 K HN 0.246 nan 8.250 nan 0.000 0.473 218 V N 3.590 123.622 119.914 0.197 0.000 2.357 218 V HA 0.183 4.303 4.120 0.001 0.000 0.284 218 V C 0.048 176.256 176.094 0.190 0.000 1.018 218 V CA -0.661 61.765 62.300 0.210 0.000 0.841 218 V CB 1.154 33.167 31.823 0.316 0.000 0.991 218 V HN 0.635 nan 8.190 nan 0.000 0.437 219 E N 5.932 126.212 120.200 0.132 0.000 2.212 219 E HA 0.521 4.871 4.350 0.001 0.000 0.268 219 E C -2.388 174.262 176.600 0.083 0.000 0.902 219 E CA -1.571 54.895 56.400 0.111 0.000 0.779 219 E CB 2.775 32.526 29.700 0.086 0.000 1.172 219 E HN 0.452 nan 8.360 nan 0.000 0.409 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.129 63.100 0.049 0.000 0.800 220 P CB 0.000 31.728 31.700 0.046 0.000 0.726