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 1wej_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEKGLEWIGR DATA SEQUENCE IDPASGNTKY DPKFQDKATI TADTSSNTAY LQLSSLTSED TAVYYcAGYD DATA SEQUENCE YGNFDYWGQG TTLTVSSAET TPPSVYPLAP GTAALKSSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LTSSVTVPSS TWPSQTVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRNCG GDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 V N 4.301 124.136 119.914 -0.132 0.000 2.614 2 V HA 0.425 4.586 4.120 0.068 0.000 0.291 2 V C 0.139 176.163 176.094 -0.116 0.000 1.049 2 V CA 0.047 62.218 62.300 -0.215 0.000 1.038 2 V CB 1.295 32.535 31.823 -0.972 0.000 0.980 2 V HN 0.522 nan 8.190 nan 0.000 0.481 3 Q N 4.268 124.095 119.800 0.046 0.000 2.340 3 Q HA 0.574 4.955 4.340 0.068 0.000 0.276 3 Q C -1.429 174.660 176.000 0.148 0.000 1.048 3 Q CA -0.559 55.293 55.803 0.081 0.000 0.832 3 Q CB 3.057 31.829 28.738 0.057 0.000 1.373 3 Q HN 0.605 nan 8.270 nan 0.000 0.409 4 L N 2.311 123.619 121.223 0.141 0.000 2.427 4 L HA 0.341 4.722 4.340 0.068 0.000 0.264 4 L C -0.657 176.264 176.870 0.085 0.000 0.989 4 L CA -0.646 54.270 54.840 0.127 0.000 0.865 4 L CB 1.906 44.061 42.059 0.160 0.000 1.209 4 L HN 0.443 nan 8.230 nan 0.000 0.430 5 Q N 3.200 123.031 119.800 0.051 0.000 2.340 5 Q HA 0.336 4.717 4.340 0.068 0.000 0.259 5 Q C -0.847 175.182 176.000 0.048 0.000 0.964 5 Q CA -0.088 55.746 55.803 0.052 0.000 0.900 5 Q CB 1.273 30.034 28.738 0.038 0.000 1.228 5 Q HN 0.454 nan 8.270 nan 0.000 0.449 6 Q N 1.284 121.130 119.800 0.076 0.000 2.221 6 Q HA 0.498 4.879 4.340 0.068 0.000 0.242 6 Q C -0.230 175.832 176.000 0.103 0.000 0.940 6 Q CA -0.711 55.154 55.803 0.103 0.000 0.896 6 Q CB 1.317 30.139 28.738 0.140 0.000 1.226 6 Q HN 0.790 nan 8.270 nan 0.000 0.463 7 S N -0.058 115.717 115.700 0.124 0.000 2.589 7 S HA 0.312 4.823 4.470 0.068 0.000 0.265 7 S C 0.454 175.110 174.600 0.093 0.000 1.342 7 S CA -0.647 57.614 58.200 0.101 0.000 1.005 7 S CB 0.379 63.643 63.200 0.107 0.000 0.909 7 S HN 0.715 nan 8.310 nan 0.000 0.555 8 G N -0.336 108.508 108.800 0.072 0.000 2.634 8 G HA2 0.501 4.502 3.960 0.068 0.000 0.255 8 G HA3 0.501 4.502 3.960 0.068 0.000 0.255 8 G C 0.174 175.113 174.900 0.065 0.000 1.205 8 G CA -0.495 44.643 45.100 0.063 0.000 0.884 8 G HN 1.118 nan 8.290 nan 0.000 0.549 9 A N -0.018 122.837 122.820 0.058 0.000 2.555 9 A HA 0.418 4.779 4.320 0.068 0.000 0.233 9 A C 0.389 178.009 177.584 0.060 0.000 1.060 9 A CA 0.484 52.557 52.037 0.061 0.000 0.759 9 A CB 0.188 19.216 19.000 0.046 0.000 0.995 9 A HN 0.541 nan 8.150 nan 0.000 0.506 10 E N 0.568 120.810 120.200 0.071 0.000 2.293 10 E HA 0.448 4.839 4.350 0.068 0.000 0.270 10 E C -1.512 175.141 176.600 0.089 0.000 0.879 10 E CA -0.562 55.878 56.400 0.067 0.000 0.756 10 E CB 2.087 31.817 29.700 0.050 0.000 1.208 10 E HN 0.570 nan 8.360 nan 0.000 0.428 11 L N 3.685 124.965 121.223 0.094 0.000 2.377 11 L HA 0.464 4.845 4.340 0.068 0.000 0.270 11 L C -0.884 176.051 176.870 0.108 0.000 0.991 11 L CA -0.755 54.167 54.840 0.136 0.000 0.851 11 L CB 1.155 43.318 42.059 0.172 0.000 1.218 11 L HN 0.374 nan 8.230 nan 0.000 0.420 12 V N 1.832 121.802 119.914 0.094 0.000 3.001 12 V HA 0.585 4.746 4.120 0.068 0.000 0.314 12 V C -0.511 175.610 176.094 0.045 0.000 1.099 12 V CA -1.074 61.259 62.300 0.056 0.000 0.989 12 V CB 2.170 34.010 31.823 0.029 0.000 1.040 12 V HN 0.684 nan 8.190 nan 0.000 0.434 13 K N 3.003 123.415 120.400 0.019 0.000 2.185 13 K HA 0.476 4.837 4.320 0.068 0.000 0.271 13 K C -2.505 174.092 176.600 -0.005 0.000 1.013 13 K CA -1.686 54.600 56.287 -0.001 0.000 0.943 13 K CB 1.001 33.494 32.500 -0.013 0.000 0.998 13 K HN 0.629 nan 8.250 nan 0.000 0.468 14 P HA -0.093 nan 4.420 nan 0.000 0.267 14 P C 0.569 177.861 177.300 -0.014 0.000 1.200 14 P CA 0.647 63.740 63.100 -0.011 0.000 0.772 14 P CB 0.655 32.344 31.700 -0.019 0.000 0.855 15 G N 0.768 109.560 108.800 -0.013 0.000 2.241 15 G HA2 -0.201 3.800 3.960 0.068 0.000 0.244 15 G HA3 -0.201 3.800 3.960 0.068 0.000 0.244 15 G C 0.455 175.343 174.900 -0.020 0.000 0.998 15 G CA 0.281 45.370 45.100 -0.017 0.000 0.621 15 G HN 0.891 nan 8.290 nan 0.000 0.519 16 A N -0.078 122.732 122.820 -0.018 0.000 2.250 16 A HA 0.899 5.260 4.320 0.068 0.000 0.283 16 A C 0.834 178.400 177.584 -0.030 0.000 1.206 16 A CA 1.022 53.046 52.037 -0.022 0.000 0.840 16 A CB 0.701 19.692 19.000 -0.016 0.000 1.220 16 A HN 2.001 nan 8.150 nan 0.000 0.505 17 S N -2.021 113.656 115.700 -0.038 0.000 2.677 17 S HA 0.775 5.286 4.470 0.068 0.000 0.304 17 S C -0.860 173.703 174.600 -0.062 0.000 1.108 17 S CA -0.448 57.719 58.200 -0.056 0.000 0.944 17 S CB 1.369 64.531 63.200 -0.063 0.000 1.127 17 S HN 1.801 nan 8.310 nan 0.000 0.511 18 V N 0.308 120.167 119.914 -0.091 0.000 3.087 18 V HA 0.735 4.896 4.120 0.068 0.000 0.306 18 V C -1.751 174.260 176.094 -0.138 0.000 1.187 18 V CA -0.737 61.505 62.300 -0.097 0.000 0.999 18 V CB 2.254 34.022 31.823 -0.092 0.000 1.049 18 V HN 1.141 nan 8.190 nan 0.000 0.431 19 K N 5.507 125.840 120.400 -0.112 0.000 2.463 19 K HA 0.686 5.047 4.320 0.068 0.000 0.255 19 K C -1.728 174.831 176.600 -0.068 0.000 0.942 19 K CA -0.633 55.582 56.287 -0.120 0.000 0.814 19 K CB 1.501 33.944 32.500 -0.095 0.000 1.122 19 K HN 0.689 nan 8.250 nan 0.000 0.425 20 L N 2.608 123.745 121.223 -0.144 0.000 2.334 20 L HA 0.515 4.896 4.340 0.068 0.000 0.275 20 L C 0.089 177.030 176.870 0.118 0.000 1.036 20 L CA -0.885 53.929 54.840 -0.042 0.000 0.807 20 L CB 1.803 43.776 42.059 -0.144 0.000 1.231 20 L HN 0.733 nan 8.230 nan 0.000 0.438 21 S N 0.067 115.907 115.700 0.233 0.000 2.600 21 S HA 0.641 5.152 4.470 0.068 0.000 0.300 21 S C -0.876 173.842 174.600 0.195 0.000 1.087 21 S CA -0.807 57.483 58.200 0.149 0.000 0.965 21 S CB 2.001 65.232 63.200 0.050 0.000 1.089 21 S HN 0.735 nan 8.310 nan 0.000 0.496 22 c N 2.725 121.336 118.600 0.017 0.000 2.660 22 c HA 0.665 5.276 4.570 0.068 0.000 0.336 22 c C -0.351 173.662 174.090 -0.129 0.000 1.058 22 c CA -0.092 56.208 56.329 -0.049 0.000 1.368 22 c CB -0.440 41.954 42.510 -0.193 0.000 1.884 22 c HN 0.944 nan 8.230 nan 0.000 0.454 23 T N 5.160 119.661 114.554 -0.087 0.000 2.744 23 T HA 0.629 5.020 4.350 0.068 0.000 0.291 23 T C 0.379 175.024 174.700 -0.092 0.000 0.957 23 T CA 0.027 62.065 62.100 -0.103 0.000 1.002 23 T CB 1.187 70.017 68.868 -0.064 0.000 0.919 23 T HN 0.997 nan 8.240 nan 0.000 0.468 24 A N 3.248 125.962 122.820 -0.176 0.000 2.282 24 A HA 0.875 5.236 4.320 0.068 0.000 0.319 24 A C 0.209 177.662 177.584 -0.217 0.000 1.121 24 A CA -0.692 51.202 52.037 -0.238 0.000 0.836 24 A CB 0.719 19.310 19.000 -0.682 0.000 1.146 24 A HN 0.950 nan 8.150 nan 0.000 0.494 25 S N -0.968 114.660 115.700 -0.119 0.000 2.547 25 S HA 0.657 5.168 4.470 0.068 0.000 0.270 25 S C 0.338 174.981 174.600 0.072 0.000 1.150 25 S CA 0.216 58.383 58.200 -0.054 0.000 0.850 25 S CB 1.067 64.256 63.200 -0.020 0.000 1.118 25 S HN 2.660 nan 8.310 nan 0.000 0.461 26 G N 0.434 109.272 108.800 0.064 0.000 2.199 26 G HA2 -0.073 3.928 3.960 0.068 0.000 0.254 26 G HA3 -0.073 3.928 3.960 0.068 0.000 0.254 26 G C -0.155 174.896 174.900 0.252 0.000 0.982 26 G CA 0.763 45.937 45.100 0.124 0.000 0.632 26 G HN 2.152 nan 8.290 nan 0.000 0.529 27 F N -1.264 118.670 119.950 -0.028 0.000 2.741 27 F HA 0.731 5.298 4.527 0.067 0.000 0.311 27 F C -1.283 174.485 175.800 -0.054 0.000 1.149 27 F CA -1.753 56.222 58.000 -0.042 0.000 0.930 27 F CB 0.704 39.690 39.000 -0.023 0.000 1.312 27 F HN 0.045 nan 8.300 nan 0.000 0.450 28 N N 2.258 120.881 118.700 -0.128 0.000 2.430 28 N HA 0.339 5.120 4.740 0.068 0.000 0.292 28 N C 1.003 176.346 175.510 -0.278 0.000 1.051 28 N CA -0.503 52.396 53.050 -0.251 0.000 0.917 28 N CB 1.603 40.028 38.487 -0.103 0.000 1.164 28 N HN 0.929 nan 8.380 nan 0.000 0.484 29 I N 0.492 120.847 120.570 -0.358 0.000 2.850 29 I HA -0.089 4.122 4.170 0.068 0.000 0.266 29 I C 1.360 177.455 176.117 -0.037 0.000 1.257 29 I CA 1.026 62.216 61.300 -0.183 0.000 1.465 29 I CB 0.023 37.919 38.000 -0.174 0.000 1.091 29 I HN 0.330 nan 8.210 nan 0.000 0.467 30 K N 1.062 121.431 120.400 -0.052 0.000 2.439 30 K HA -0.070 4.291 4.320 0.068 0.000 0.197 30 K C 1.005 177.588 176.600 -0.028 0.000 1.041 30 K CA 0.878 57.150 56.287 -0.025 0.000 0.970 30 K CB 0.003 32.486 32.500 -0.030 0.000 0.773 30 K HN 0.443 nan 8.250 nan 0.000 0.479 31 D N -0.170 120.209 120.400 -0.034 0.000 2.347 31 D HA -0.044 4.637 4.640 0.068 0.000 0.213 31 D C 0.949 177.162 176.300 -0.145 0.000 0.985 31 D CA 0.797 54.743 54.000 -0.089 0.000 0.879 31 D CB 0.579 41.303 40.800 -0.126 0.000 0.919 31 D HN 0.070 nan 8.370 nan 0.000 0.526 32 T N -1.708 112.793 114.554 -0.088 0.000 2.626 32 T HA 0.324 4.715 4.350 0.068 0.000 0.299 32 T C -1.764 172.915 174.700 -0.035 0.000 1.181 32 T CA -0.654 61.359 62.100 -0.145 0.000 1.053 32 T CB 0.382 69.194 68.868 -0.094 0.000 1.566 32 T HN -0.312 nan 8.240 nan 0.000 0.486 33 Y N 1.423 121.698 120.300 -0.042 0.000 2.323 33 Y HA 0.641 5.232 4.550 0.068 0.000 0.331 33 Y C 0.470 176.234 175.900 -0.228 0.000 1.092 33 Y CA -1.461 56.521 58.100 -0.197 0.000 1.150 33 Y CB 0.983 39.222 38.460 -0.370 0.000 1.200 33 Y HN 0.328 nan 8.280 nan 0.000 0.472 34 M N 4.498 124.032 119.600 -0.111 0.000 2.088 34 M HA 0.276 4.797 4.480 0.068 0.000 0.346 34 M C -0.432 175.653 176.300 -0.357 0.000 1.111 34 M CA -0.470 54.737 55.300 -0.155 0.000 1.017 34 M CB 0.198 32.745 32.600 -0.088 0.000 1.568 34 M HN 0.663 nan 8.290 nan 0.000 0.445 35 H N 1.154 119.991 119.070 -0.389 0.000 2.567 35 H HA 0.444 5.040 4.556 0.067 0.000 0.345 35 H C -1.220 173.769 175.328 -0.564 0.000 1.169 35 H CA -0.353 55.449 56.048 -0.409 0.000 1.227 35 H CB 1.629 31.171 29.762 -0.366 0.000 1.607 35 H HN 0.636 nan 8.280 nan 0.000 0.534 36 W N 0.887 122.061 121.300 -0.210 0.000 2.739 36 W HA 0.454 5.159 4.660 0.076 0.000 0.331 36 W C -1.039 175.397 176.519 -0.139 0.000 1.049 36 W CA -0.509 56.755 57.345 -0.134 0.000 1.234 36 W CB 1.743 31.114 29.460 -0.150 0.000 1.404 36 W HN 0.160 nan 8.180 nan 0.000 0.477 37 V N 3.483 123.572 119.914 0.291 0.000 2.638 37 V HA 0.415 4.576 4.120 0.068 0.000 0.306 37 V C -0.360 175.916 176.094 0.303 0.000 1.052 37 V CA -1.470 61.011 62.300 0.301 0.000 0.885 37 V CB 1.728 33.836 31.823 0.476 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.424 38 K N 3.619 124.098 120.400 0.130 0.000 2.123 38 K HA 0.700 5.061 4.320 0.068 0.000 0.259 38 K C -0.854 175.759 176.600 0.022 0.000 0.960 38 K CA -0.574 55.649 56.287 -0.107 0.000 0.872 38 K CB 1.661 34.082 32.500 -0.132 0.000 1.079 38 K HN 0.773 nan 8.250 nan 0.000 0.440 39 Q N 3.912 123.660 119.800 -0.088 0.000 2.309 39 Q HA 0.223 4.604 4.340 0.068 0.000 0.254 39 Q C -1.230 174.751 176.000 -0.031 0.000 0.938 39 Q CA -0.827 54.995 55.803 0.032 0.000 0.789 39 Q CB 1.159 30.000 28.738 0.173 0.000 1.313 39 Q HN 0.570 nan 8.270 nan 0.000 0.438 40 R N 3.205 123.712 120.500 0.012 0.000 2.582 40 R HA 0.334 4.715 4.340 0.068 0.000 0.271 40 R C -2.390 173.933 176.300 0.038 0.000 1.078 40 R CA -1.828 54.283 56.100 0.019 0.000 1.127 40 R CB 0.046 30.372 30.300 0.044 0.000 1.038 40 R HN 0.486 nan 8.270 nan 0.000 0.500 41 P HA -0.071 nan 4.420 nan 0.000 0.256 41 P C -0.291 177.041 177.300 0.055 0.000 1.173 41 P CA 0.809 63.941 63.100 0.053 0.000 0.768 41 P CB 0.244 31.983 31.700 0.066 0.000 0.758 42 E N 0.008 120.240 120.200 0.053 0.000 3.496 42 E HA -0.224 4.167 4.350 0.068 0.000 0.300 42 E C 0.159 176.787 176.600 0.047 0.000 0.877 42 E CA 1.358 57.786 56.400 0.048 0.000 1.050 42 E CB -0.846 28.883 29.700 0.048 0.000 1.532 42 E HN 0.384 nan 8.360 nan 0.000 0.447 43 K N -1.026 119.406 120.400 0.054 0.000 2.450 43 K HA 0.740 5.101 4.320 0.068 0.000 0.248 43 K C 0.927 177.566 176.600 0.066 0.000 1.056 43 K CA -0.148 56.173 56.287 0.058 0.000 0.974 43 K CB 0.348 32.885 32.500 0.062 0.000 1.334 43 K HN 0.063 nan 8.250 nan 0.000 0.516 44 G N 0.031 108.876 108.800 0.075 0.000 2.522 44 G HA2 0.471 4.472 3.960 0.068 0.000 0.304 44 G HA3 0.471 4.472 3.960 0.068 0.000 0.304 44 G C -0.388 174.586 174.900 0.122 0.000 1.210 44 G CA -0.750 44.400 45.100 0.085 0.000 0.960 44 G HN 0.277 nan 8.290 nan 0.000 0.497 45 L N 0.231 121.536 121.223 0.136 0.000 2.380 45 L HA 0.287 4.668 4.340 0.068 0.000 0.273 45 L C 0.067 177.082 176.870 0.241 0.000 1.138 45 L CA 0.122 55.084 54.840 0.203 0.000 0.832 45 L CB 0.757 42.938 42.059 0.204 0.000 1.124 45 L HN 0.505 nan 8.230 nan 0.000 0.454 46 E N 2.622 122.989 120.200 0.278 0.000 2.185 46 E HA 0.114 4.505 4.350 0.068 0.000 0.261 46 E C -1.409 175.394 176.600 0.339 0.000 0.879 46 E CA -0.617 55.985 56.400 0.336 0.000 0.756 46 E CB 1.553 31.489 29.700 0.392 0.000 1.152 46 E HN 0.410 nan 8.360 nan 0.000 0.416 47 W N 5.440 126.859 121.300 0.199 0.000 2.446 47 W HA 0.184 4.889 4.660 0.074 0.000 0.316 47 W C 0.128 176.694 176.519 0.078 0.000 1.376 47 W CA -0.015 57.422 57.345 0.153 0.000 1.300 47 W CB 0.306 29.869 29.460 0.172 0.000 1.351 47 W HN 0.664 nan 8.180 nan 0.000 0.530 48 I N 4.895 125.187 120.570 -0.463 0.000 2.339 48 I HA 0.211 4.422 4.170 0.068 0.000 0.245 48 I C 1.582 177.285 176.117 -0.689 0.000 1.096 48 I CA 1.213 62.091 61.300 -0.704 0.000 1.408 48 I CB -0.573 36.998 38.000 -0.715 0.000 1.092 48 I HN 0.586 nan 8.210 nan 0.000 0.423 49 G N 0.353 108.326 108.800 -1.378 0.000 2.333 49 G HA2 0.458 4.459 3.960 0.068 0.000 0.288 49 G HA3 0.458 4.459 3.960 0.068 0.000 0.288 49 G C -1.666 172.499 174.900 -1.225 0.000 1.286 49 G CA -0.687 43.371 45.100 -1.738 0.000 0.865 49 G HN 0.271 nan 8.290 nan 0.000 0.506 50 R N -1.364 118.645 120.500 -0.819 0.000 2.752 50 R HA 0.862 5.243 4.340 0.068 0.000 0.271 50 R C -1.555 174.467 176.300 -0.464 0.000 1.026 50 R CA -0.861 54.894 56.100 -0.576 0.000 0.901 50 R CB 1.092 30.939 30.300 -0.754 0.000 1.243 50 R HN 1.229 nan 8.270 nan 0.000 0.463 51 I N 0.315 120.685 120.570 -0.332 0.000 2.647 51 I HA 0.440 4.651 4.170 0.068 0.000 0.295 51 I C -1.383 174.669 176.117 -0.109 0.000 1.078 51 I CA -0.891 60.288 61.300 -0.202 0.000 1.048 51 I CB 2.429 40.376 38.000 -0.089 0.000 1.239 51 I HN 0.899 nan 8.210 nan 0.000 0.421 52 D N 8.142 128.519 120.400 -0.039 0.000 2.467 52 D HA 0.393 5.074 4.640 0.068 0.000 0.220 52 D C -1.956 174.379 176.300 0.059 0.000 1.103 52 D CA -2.128 51.944 54.000 0.119 0.000 0.886 52 D CB 1.508 42.416 40.800 0.180 0.000 1.025 52 D HN 0.211 nan 8.370 nan 0.000 0.514 53 P HA -0.160 nan 4.420 nan 0.000 0.217 53 P C 1.005 178.319 177.300 0.023 0.000 1.148 53 P CA 0.979 64.094 63.100 0.025 0.000 0.828 53 P CB 0.236 31.942 31.700 0.009 0.000 0.783 54 A N -0.997 121.840 122.820 0.029 0.000 1.972 54 A HA -0.103 4.258 4.320 0.068 0.000 0.219 54 A C 2.057 179.657 177.584 0.028 0.000 1.169 54 A CA 1.978 54.028 52.037 0.022 0.000 0.635 54 A CB -0.975 18.037 19.000 0.020 0.000 0.810 54 A HN 0.173 nan 8.150 nan 0.000 0.446 55 S N -2.446 113.278 115.700 0.040 0.000 2.603 55 S HA 0.400 4.911 4.470 0.068 0.000 0.232 55 S C 1.387 176.004 174.600 0.028 0.000 1.016 55 S CA 0.565 58.787 58.200 0.037 0.000 0.976 55 S CB 0.601 63.831 63.200 0.050 0.000 0.921 55 S HN 1.502 nan 8.310 nan 0.000 0.516 56 G N 2.780 111.594 108.800 0.025 0.000 2.228 56 G HA2 -0.357 3.644 3.960 0.068 0.000 0.270 56 G HA3 -0.357 3.644 3.960 0.068 0.000 0.270 56 G C 0.148 175.052 174.900 0.007 0.000 0.976 56 G CA 0.545 45.655 45.100 0.018 0.000 0.636 56 G HN 0.571 nan 8.290 nan 0.000 0.542 57 N N 1.614 120.317 118.700 0.004 0.000 2.440 57 N HA 0.409 5.190 4.740 0.068 0.000 0.265 57 N C 0.553 176.021 175.510 -0.072 0.000 1.239 57 N CA 1.126 54.168 53.050 -0.013 0.000 0.909 57 N CB 0.432 38.920 38.487 0.001 0.000 1.066 57 N HN 0.595 nan 8.380 nan 0.000 0.474 58 T N 0.994 115.499 114.554 -0.081 0.000 2.918 58 T HA 0.594 4.985 4.350 0.068 0.000 0.286 58 T C -0.573 173.988 174.700 -0.232 0.000 1.026 58 T CA -0.974 61.001 62.100 -0.208 0.000 1.031 58 T CB 1.661 70.410 68.868 -0.198 0.000 1.046 58 T HN 0.236 nan 8.240 nan 0.000 0.479 59 K N 1.466 121.614 120.400 -0.419 0.000 2.426 59 K HA 0.552 4.913 4.320 0.068 0.000 0.251 59 K C -1.662 174.637 176.600 -0.502 0.000 0.941 59 K CA -0.610 55.540 56.287 -0.227 0.000 0.808 59 K CB 2.406 34.903 32.500 -0.005 0.000 1.265 59 K HN 0.787 nan 8.250 nan 0.000 0.432 60 Y N -0.588 119.752 120.300 0.067 0.000 2.588 60 Y HA 0.179 4.769 4.550 0.067 0.000 0.343 60 Y C -0.064 175.977 175.900 0.234 0.000 1.065 60 Y CA -0.955 57.157 58.100 0.021 0.000 1.038 60 Y CB 1.679 40.160 38.460 0.035 0.000 1.297 60 Y HN 0.506 nan 8.280 nan 0.000 0.467 61 D N 2.662 123.344 120.400 0.470 0.000 2.308 61 D HA 0.161 4.842 4.640 0.068 0.000 0.251 61 D C -1.960 174.566 176.300 0.377 0.000 1.127 61 D CA -1.716 52.587 54.000 0.506 0.000 0.876 61 D CB 1.958 43.132 40.800 0.622 0.000 1.176 61 D HN 0.243 nan 8.370 nan 0.000 0.446 62 P HA -0.191 nan 4.420 nan 0.000 0.218 62 P C 0.898 178.242 177.300 0.073 0.000 1.152 62 P CA 1.622 64.808 63.100 0.144 0.000 0.857 62 P CB 0.215 31.979 31.700 0.106 0.000 0.787 63 K N -2.162 118.260 120.400 0.036 0.000 2.281 63 K HA -0.111 4.250 4.320 0.068 0.000 0.203 63 K C 1.146 177.530 176.600 -0.361 0.000 1.046 63 K CA 1.162 57.337 56.287 -0.186 0.000 0.938 63 K CB -0.418 31.898 32.500 -0.305 0.000 0.737 63 K HN 0.259 nan 8.250 nan 0.000 0.458 64 F N 0.644 120.629 119.950 0.058 0.000 2.706 64 F HA 0.050 4.614 4.527 0.062 0.000 0.308 64 F C 2.096 177.837 175.800 -0.099 0.000 1.095 64 F CA -0.344 57.667 58.000 0.018 0.000 1.244 64 F CB 0.116 39.162 39.000 0.077 0.000 1.063 64 F HN -0.006 nan 8.300 nan 0.000 0.582 65 Q N 0.281 120.086 119.800 0.009 0.000 2.197 65 Q HA -0.218 4.163 4.340 0.068 0.000 0.207 65 Q C 0.623 176.491 176.000 -0.220 0.000 0.984 65 Q CA 2.328 58.001 55.803 -0.218 0.000 0.869 65 Q CB -0.384 28.283 28.738 -0.117 0.000 0.906 65 Q HN 0.252 nan 8.270 nan 0.000 0.426 66 D N -0.586 119.746 120.400 -0.113 0.000 2.369 66 D HA 0.033 4.714 4.640 0.068 0.000 0.211 66 D C 1.169 177.425 176.300 -0.073 0.000 1.077 66 D CA 0.423 54.364 54.000 -0.098 0.000 0.842 66 D CB 0.473 41.231 40.800 -0.069 0.000 0.947 66 D HN 0.232 nan 8.370 nan 0.000 0.509 67 K N 0.953 121.330 120.400 -0.038 0.000 2.262 67 K HA 0.232 4.593 4.320 0.068 0.000 0.200 67 K C 0.205 176.796 176.600 -0.014 0.000 1.058 67 K CA 0.356 56.649 56.287 0.010 0.000 0.974 67 K CB 0.525 33.090 32.500 0.107 0.000 0.910 67 K HN -0.061 nan 8.250 nan 0.000 0.484 68 A N -0.148 122.661 122.820 -0.019 0.000 2.337 68 A HA 0.702 5.063 4.320 0.068 0.000 0.331 68 A C -1.116 176.387 177.584 -0.135 0.000 1.137 68 A CA -0.574 51.422 52.037 -0.069 0.000 0.807 68 A CB 1.507 20.499 19.000 -0.013 0.000 1.250 68 A HN 0.164 nan 8.150 nan 0.000 0.468 69 T N 2.190 116.699 114.554 -0.075 0.000 2.965 69 T HA 0.448 4.839 4.350 0.068 0.000 0.306 69 T C -0.605 174.112 174.700 0.028 0.000 0.991 69 T CA 0.036 62.144 62.100 0.014 0.000 1.001 69 T CB 0.334 69.170 68.868 -0.052 0.000 0.984 69 T HN 0.461 nan 8.240 nan 0.000 0.446 70 I N 3.993 124.661 120.570 0.163 0.000 2.353 70 I HA 0.528 4.739 4.170 0.068 0.000 0.293 70 I C 0.824 176.982 176.117 0.069 0.000 0.992 70 I CA -0.454 60.862 61.300 0.027 0.000 1.268 70 I CB 1.425 39.402 38.000 -0.039 0.000 1.387 70 I HN 0.677 nan 8.210 nan 0.000 0.478 71 T N 2.401 117.023 114.554 0.112 0.000 2.838 71 T HA 0.908 5.299 4.350 0.068 0.000 0.292 71 T C -0.841 173.992 174.700 0.223 0.000 1.113 71 T CA -0.991 61.189 62.100 0.134 0.000 1.008 71 T CB 2.275 71.200 68.868 0.095 0.000 1.259 71 T HN 0.727 nan 8.240 nan 0.000 0.520 72 A N 0.631 123.564 122.820 0.189 0.000 2.488 72 A HA 0.628 4.989 4.320 0.068 0.000 0.295 72 A C -1.505 176.176 177.584 0.162 0.000 1.045 72 A CA -0.678 51.466 52.037 0.179 0.000 0.703 72 A CB 1.744 20.791 19.000 0.078 0.000 1.271 72 A HN 0.796 nan 8.150 nan 0.000 0.400 73 D N 2.911 123.434 120.400 0.204 0.000 2.518 73 D HA 0.267 4.948 4.640 0.068 0.000 0.230 73 D C 1.389 177.728 176.300 0.065 0.000 1.138 73 D CA 0.404 54.491 54.000 0.146 0.000 0.964 73 D CB 0.570 41.505 40.800 0.225 0.000 1.011 73 D HN 0.510 nan 8.370 nan 0.000 0.517 74 T N -0.637 113.936 114.554 0.032 0.000 2.918 74 T HA -0.158 4.233 4.350 0.068 0.000 0.271 74 T C 1.511 176.206 174.700 -0.010 0.000 1.104 74 T CA 0.810 62.908 62.100 -0.004 0.000 1.114 74 T CB -0.100 68.764 68.868 -0.007 0.000 0.855 74 T HN 0.217 nan 8.240 nan 0.000 0.518 75 S N 1.284 116.989 115.700 0.009 0.000 2.650 75 S HA 0.163 4.674 4.470 0.068 0.000 0.219 75 S C 1.589 176.193 174.600 0.006 0.000 0.960 75 S CA 0.276 58.478 58.200 0.004 0.000 0.925 75 S CB -0.219 62.987 63.200 0.011 0.000 0.775 75 S HN 0.779 nan 8.310 nan 0.000 0.525 76 S N -0.062 115.641 115.700 0.005 0.000 2.820 76 S HA 0.245 4.756 4.470 0.068 0.000 0.265 76 S C 0.263 174.836 174.600 -0.044 0.000 1.043 76 S CA -0.310 57.890 58.200 0.001 0.000 1.245 76 S CB -0.362 62.868 63.200 0.050 0.000 1.187 76 S HN 0.232 nan 8.310 nan 0.000 0.673 77 N N 1.328 119.984 118.700 -0.073 0.000 2.735 77 N HA -0.128 4.653 4.740 0.068 0.000 0.248 77 N C -1.168 174.240 175.510 -0.171 0.000 1.083 77 N CA 1.382 54.344 53.050 -0.146 0.000 0.703 77 N CB -1.584 36.794 38.487 -0.181 0.000 1.005 77 N HN 0.661 nan 8.380 nan 0.000 0.550 78 T N -0.422 114.045 114.554 -0.145 0.000 2.886 78 T HA 0.807 5.198 4.350 0.068 0.000 0.292 78 T C -0.126 174.380 174.700 -0.323 0.000 1.012 78 T CA -0.004 61.940 62.100 -0.261 0.000 0.982 78 T CB 1.873 70.559 68.868 -0.304 0.000 1.018 78 T HN 0.365 nan 8.240 nan 0.000 0.451 79 A N 2.581 125.204 122.820 -0.328 0.000 2.311 79 A HA 0.922 5.283 4.320 0.068 0.000 0.334 79 A C -1.614 175.853 177.584 -0.195 0.000 1.139 79 A CA -0.631 51.332 52.037 -0.123 0.000 0.830 79 A CB 0.800 19.818 19.000 0.029 0.000 1.234 79 A HN 0.805 nan 8.150 nan 0.000 0.483 80 Y N -0.784 119.705 120.300 0.314 0.000 2.581 80 Y HA 0.618 5.206 4.550 0.063 0.000 0.345 80 Y C -0.675 175.069 175.900 -0.261 0.000 1.036 80 Y CA -0.829 57.346 58.100 0.126 0.000 1.042 80 Y CB 2.271 40.725 38.460 -0.009 0.000 1.289 80 Y HN 0.613 nan 8.280 nan 0.000 0.471 81 L N 2.721 123.560 121.223 -0.640 0.000 2.406 81 L HA 0.516 4.897 4.340 0.068 0.000 0.272 81 L C -1.143 175.387 176.870 -0.566 0.000 0.980 81 L CA -0.474 53.743 54.840 -1.038 0.000 0.831 81 L CB 1.831 42.623 42.059 -2.113 0.000 1.253 81 L HN 0.732 nan 8.230 nan 0.000 0.406 82 Q N 5.101 124.685 119.800 -0.362 0.000 2.322 82 Q HA 0.640 5.021 4.340 0.068 0.000 0.265 82 Q C -1.897 173.963 176.000 -0.234 0.000 0.985 82 Q CA -0.640 55.011 55.803 -0.252 0.000 0.849 82 Q CB 1.433 30.070 28.738 -0.168 0.000 1.274 82 Q HN 0.801 nan 8.270 nan 0.000 0.449 83 L N 2.949 124.036 121.223 -0.227 0.000 2.322 83 L HA 0.537 4.918 4.340 0.068 0.000 0.281 83 L C -0.271 176.533 176.870 -0.110 0.000 1.014 83 L CA -0.624 54.114 54.840 -0.169 0.000 0.815 83 L CB 1.989 43.916 42.059 -0.220 0.000 1.247 83 L HN 0.712 nan 8.230 nan 0.000 0.421 84 S N 0.004 115.659 115.700 -0.074 0.000 2.664 84 S HA 0.518 5.029 4.470 0.068 0.000 0.304 84 S C 0.121 174.699 174.600 -0.036 0.000 1.099 84 S CA -0.735 57.430 58.200 -0.058 0.000 1.003 84 S CB 1.678 64.842 63.200 -0.060 0.000 1.092 84 S HN 0.580 nan 8.310 nan 0.000 0.525 85 S N 0.468 116.149 115.700 -0.032 0.000 3.405 85 S HA -0.134 4.377 4.470 0.068 0.000 0.373 85 S C 0.204 174.797 174.600 -0.011 0.000 0.939 85 S CA 0.160 58.346 58.200 -0.022 0.000 1.295 85 S CB -1.928 61.258 63.200 -0.023 0.000 0.919 85 S HN 0.638 nan 8.310 nan 0.000 0.535 86 L N 1.559 122.777 121.223 -0.009 0.000 2.490 86 L HA 0.292 4.673 4.340 0.068 0.000 0.274 86 L C 1.228 178.106 176.870 0.013 0.000 1.201 86 L CA 0.426 55.270 54.840 0.008 0.000 0.869 86 L CB 0.310 42.374 42.059 0.008 0.000 1.123 86 L HN 0.625 nan 8.230 nan 0.000 0.484 87 T N -2.535 112.036 114.554 0.028 0.000 2.864 87 T HA 0.247 4.638 4.350 0.068 0.000 0.289 87 T C 0.900 175.623 174.700 0.039 0.000 1.082 87 T CA -0.161 61.952 62.100 0.022 0.000 1.009 87 T CB 1.556 70.434 68.868 0.017 0.000 1.234 87 T HN 0.553 nan 8.240 nan 0.000 0.526 88 S N -0.231 115.486 115.700 0.027 0.000 2.469 88 S HA -0.107 4.404 4.470 0.068 0.000 0.238 88 S C 1.352 175.986 174.600 0.055 0.000 0.998 88 S CA 0.684 58.905 58.200 0.036 0.000 0.957 88 S CB -0.631 62.576 63.200 0.011 0.000 0.764 88 S HN 0.706 nan 8.310 nan 0.000 0.514 89 E N 1.459 121.691 120.200 0.054 0.000 2.347 89 E HA -0.044 4.347 4.350 0.068 0.000 0.196 89 E C 0.749 177.418 176.600 0.114 0.000 1.008 89 E CA 0.644 57.084 56.400 0.068 0.000 0.852 89 E CB -0.228 29.500 29.700 0.047 0.000 0.783 89 E HN 0.663 nan 8.360 nan 0.000 0.505 90 D N 0.324 120.806 120.400 0.136 0.000 2.350 90 D HA -0.014 4.667 4.640 0.068 0.000 0.213 90 D C 0.113 176.566 176.300 0.255 0.000 1.031 90 D CA 0.279 54.414 54.000 0.226 0.000 0.861 90 D CB 0.193 41.106 40.800 0.188 0.000 0.926 90 D HN -0.057 nan 8.370 nan 0.000 0.520 91 T N 1.682 116.337 114.554 0.168 0.000 2.793 91 T HA 0.420 4.811 4.350 0.068 0.000 0.289 91 T C 0.252 175.023 174.700 0.118 0.000 0.956 91 T CA 0.098 62.294 62.100 0.161 0.000 1.177 91 T CB 0.677 69.622 68.868 0.128 0.000 0.897 91 T HN 0.168 nan 8.240 nan 0.000 0.533 92 A N 3.389 126.272 122.820 0.106 0.000 2.410 92 A HA 0.618 4.979 4.320 0.068 0.000 0.300 92 A C -1.311 176.196 177.584 -0.129 0.000 1.077 92 A CA -0.749 51.243 52.037 -0.075 0.000 0.610 92 A CB 0.685 19.521 19.000 -0.274 0.000 1.371 92 A HN 0.533 nan 8.150 nan 0.000 0.510 93 V N 0.679 120.438 119.914 -0.258 0.000 2.427 93 V HA 0.532 4.693 4.120 0.068 0.000 0.286 93 V C -1.324 174.479 176.094 -0.484 0.000 1.034 93 V CA -0.052 62.085 62.300 -0.272 0.000 0.893 93 V CB 0.936 32.568 31.823 -0.318 0.000 0.982 93 V HN 0.646 nan 8.190 nan 0.000 0.452 94 Y N 4.167 124.391 120.300 -0.126 0.000 2.328 94 Y HA 0.598 5.186 4.550 0.063 0.000 0.336 94 Y C -0.462 175.465 175.900 0.044 0.000 0.960 94 Y CA -0.633 57.493 58.100 0.045 0.000 1.134 94 Y CB 1.365 39.933 38.460 0.180 0.000 1.166 94 Y HN 0.518 nan 8.280 nan 0.000 0.464 95 Y N 2.059 122.587 120.300 0.380 0.000 2.387 95 Y HA 0.550 5.147 4.550 0.078 0.000 0.336 95 Y C 0.357 176.222 175.900 -0.059 0.000 1.067 95 Y CA -1.429 56.816 58.100 0.242 0.000 1.114 95 Y CB 1.241 39.945 38.460 0.407 0.000 1.208 95 Y HN 0.714 nan 8.280 nan 0.000 0.458 96 c N 0.756 119.214 118.600 -0.237 0.000 2.454 96 c HA 1.033 5.644 4.570 0.068 0.000 0.336 96 c C -0.204 173.600 174.090 -0.477 0.000 1.189 96 c CA -0.808 55.014 56.329 -0.843 0.000 1.877 96 c CB 0.460 42.154 42.510 -1.361 0.000 2.348 96 c HN 1.059 nan 8.230 nan 0.000 0.508 97 A N 1.235 123.731 122.820 -0.539 0.000 2.574 97 A HA 0.869 5.230 4.320 0.068 0.000 0.297 97 A C -0.426 177.079 177.584 -0.132 0.000 1.062 97 A CA 0.188 51.930 52.037 -0.491 0.000 0.686 97 A CB 1.063 19.255 19.000 -1.347 0.000 1.285 97 A HN 2.117 nan 8.150 nan 0.000 0.403 98 G N 0.798 109.659 108.800 0.102 0.000 2.437 98 G HA2 0.707 4.708 3.960 0.068 0.000 0.315 98 G HA3 0.707 4.708 3.960 0.068 0.000 0.315 98 G C -0.879 174.295 174.900 0.456 0.000 1.210 98 G CA -0.261 45.026 45.100 0.312 0.000 0.943 98 G HN 1.871 nan 8.290 nan 0.000 0.471 99 Y N 0.291 120.762 120.300 0.285 0.000 2.717 99 Y HA 0.560 5.151 4.550 0.067 0.000 0.345 99 Y C -0.649 175.377 175.900 0.210 0.000 1.187 99 Y CA -1.111 57.125 58.100 0.227 0.000 1.128 99 Y CB 0.674 39.155 38.460 0.035 0.000 1.360 99 Y HN 0.627 nan 8.280 nan 0.000 0.467 100 D N -0.180 120.380 120.400 0.267 0.000 3.680 100 D HA 0.238 4.919 4.640 0.068 0.000 0.177 100 D C 0.115 176.383 176.300 -0.053 0.000 1.239 100 D CA -0.451 53.518 54.000 -0.051 0.000 1.316 100 D CB 0.418 40.957 40.800 -0.435 0.000 1.156 100 D HN 0.423 nan 8.370 nan 0.000 0.384 101 Y N 0.216 120.597 120.300 0.135 0.000 2.490 101 Y HA 0.436 5.028 4.550 0.070 0.000 0.281 101 Y C 1.308 177.257 175.900 0.080 0.000 1.174 101 Y CA 0.198 58.364 58.100 0.110 0.000 1.295 101 Y CB 0.434 38.936 38.460 0.070 0.000 1.062 101 Y HN 0.366 nan 8.280 nan 0.000 0.522 102 G N -0.114 108.804 108.800 0.196 0.000 3.217 102 G HA2 0.060 4.061 3.960 0.068 0.000 0.213 102 G HA3 0.060 4.061 3.960 0.068 0.000 0.213 102 G C 0.617 175.570 174.900 0.089 0.000 1.294 102 G CA -0.283 44.898 45.100 0.136 0.000 0.987 102 G HN 0.163 nan 8.290 nan 0.000 0.584 103 N N -0.684 118.057 118.700 0.068 0.000 2.459 103 N HA -0.047 4.734 4.740 0.068 0.000 0.181 103 N C 0.462 175.967 175.510 -0.008 0.000 1.046 103 N CA 0.136 53.189 53.050 0.005 0.000 0.904 103 N CB -0.135 38.351 38.487 -0.002 0.000 0.964 103 N HN 0.213 nan 8.380 nan 0.000 0.444 104 F N 2.499 122.443 119.950 -0.009 0.000 2.494 104 F HA 0.227 4.794 4.527 0.067 0.000 0.369 104 F C -0.347 175.451 175.800 -0.003 0.000 1.098 104 F CA -0.339 57.672 58.000 0.018 0.000 1.154 104 F CB 0.173 39.192 39.000 0.032 0.000 1.103 104 F HN -0.070 nan 8.300 nan 0.000 0.549 105 D N 6.263 126.317 120.400 -0.577 0.000 2.452 105 D HA 0.147 4.829 4.640 0.068 0.000 0.226 105 D C -1.887 174.059 176.300 -0.590 0.000 1.366 105 D CA -0.231 53.564 54.000 -0.341 0.000 0.986 105 D CB 0.481 41.108 40.800 -0.287 0.000 1.420 105 D HN 0.388 nan 8.370 nan 0.000 0.583 106 Y N 1.292 121.419 120.300 -0.290 0.000 2.425 106 Y HA 0.577 5.167 4.550 0.067 0.000 0.344 106 Y C -0.485 175.434 175.900 0.032 0.000 0.969 106 Y CA -0.749 57.265 58.100 -0.143 0.000 1.052 106 Y CB 1.525 39.778 38.460 -0.345 0.000 1.215 106 Y HN 0.193 nan 8.280 nan 0.000 0.451 107 W N 1.115 122.427 121.300 0.021 0.000 2.689 107 W HA 0.696 5.395 4.660 0.065 0.000 0.340 107 W C 0.442 176.999 176.519 0.064 0.000 1.060 107 W CA -1.090 56.267 57.345 0.019 0.000 1.218 107 W CB 1.427 30.823 29.460 -0.106 0.000 1.410 107 W HN 0.684 nan 8.180 nan 0.000 0.528 108 G N 1.129 110.098 108.800 0.281 0.000 2.588 108 G HA2 0.208 4.209 3.960 0.068 0.000 0.278 108 G HA3 0.208 4.209 3.960 0.068 0.000 0.278 108 G C 0.580 175.670 174.900 0.317 0.000 1.307 108 G CA -0.355 44.883 45.100 0.230 0.000 1.016 108 G HN 0.509 nan 8.290 nan 0.000 0.503 109 Q N -0.350 119.601 119.800 0.250 0.000 2.451 109 Q HA 0.254 4.635 4.340 0.068 0.000 0.206 109 Q C 0.826 177.007 176.000 0.303 0.000 0.947 109 Q CA 0.882 56.837 55.803 0.255 0.000 0.937 109 Q CB -0.312 28.520 28.738 0.157 0.000 1.025 109 Q HN 1.779 nan 8.270 nan 0.000 0.511 110 G N 0.383 109.358 108.800 0.292 0.000 2.705 110 G HA2 -0.154 3.847 3.960 0.068 0.000 0.686 110 G HA3 -0.154 3.847 3.960 0.068 0.000 0.686 110 G C -0.918 174.009 174.900 0.045 0.000 1.285 110 G CA -0.213 44.904 45.100 0.029 0.000 0.800 110 G HN 0.234 nan 8.290 nan 0.000 0.611 111 T N 1.674 116.259 114.554 0.051 0.000 2.841 111 T HA 0.657 5.048 4.350 0.068 0.000 0.285 111 T C 0.192 174.961 174.700 0.114 0.000 0.991 111 T CA -0.134 62.036 62.100 0.116 0.000 0.966 111 T CB 1.675 70.658 68.868 0.192 0.000 0.962 111 T HN 0.765 nan 8.240 nan 0.000 0.438 112 T N 3.862 118.469 114.554 0.088 0.000 2.743 112 T HA 0.480 4.871 4.350 0.068 0.000 0.293 112 T C -0.477 174.305 174.700 0.135 0.000 0.945 112 T CA -0.439 61.717 62.100 0.093 0.000 1.030 112 T CB 0.327 69.228 68.868 0.056 0.000 0.912 112 T HN 0.311 nan 8.240 nan 0.000 0.483 113 L N 4.475 125.817 121.223 0.197 0.000 2.313 113 L HA 0.593 4.974 4.340 0.068 0.000 0.283 113 L C -0.342 176.636 176.870 0.180 0.000 1.013 113 L CA 0.022 54.977 54.840 0.191 0.000 0.816 113 L CB 1.545 43.754 42.059 0.249 0.000 1.236 113 L HN 0.528 nan 8.230 nan 0.000 0.419 114 T N 4.658 119.309 114.554 0.161 0.000 2.786 114 T HA 0.530 4.921 4.350 0.068 0.000 0.283 114 T C -0.646 174.159 174.700 0.174 0.000 0.992 114 T CA -0.416 61.797 62.100 0.187 0.000 0.954 114 T CB 1.385 70.392 68.868 0.231 0.000 0.934 114 T HN 0.328 nan 8.240 nan 0.000 0.440 115 V N 3.278 123.279 119.914 0.146 0.000 2.333 115 V HA 0.754 4.915 4.120 0.068 0.000 0.274 115 V C 0.180 176.319 176.094 0.076 0.000 1.028 115 V CA -0.377 61.982 62.300 0.098 0.000 0.851 115 V CB 0.934 32.800 31.823 0.073 0.000 1.000 115 V HN 0.937 nan 8.190 nan 0.000 0.456 116 S N 2.925 118.654 115.700 0.048 0.000 2.552 116 S HA 0.397 4.908 4.470 0.068 0.000 0.272 116 S C 0.499 175.019 174.600 -0.132 0.000 1.150 116 S CA -0.242 57.918 58.200 -0.066 0.000 0.849 116 S CB 2.287 65.420 63.200 -0.111 0.000 1.113 116 S HN 0.560 nan 8.310 nan 0.000 0.458 117 S N 1.549 117.133 115.700 -0.194 0.000 2.575 117 S HA 0.368 4.879 4.470 0.068 0.000 0.215 117 S C 0.863 175.310 174.600 -0.255 0.000 0.966 117 S CA 0.265 58.364 58.200 -0.169 0.000 0.911 117 S CB -0.068 63.055 63.200 -0.130 0.000 0.780 117 S HN 0.956 nan 8.310 nan 0.000 0.514 118 A N 2.573 125.091 122.820 -0.504 0.000 2.406 118 A HA 0.370 4.731 4.320 0.068 0.000 0.243 118 A C 0.439 177.779 177.584 -0.406 0.000 1.082 118 A CA -0.347 51.291 52.037 -0.666 0.000 0.786 118 A CB 0.159 18.280 19.000 -1.466 0.000 1.029 118 A HN 0.534 nan 8.150 nan 0.000 0.495 119 E N 0.451 120.549 120.200 -0.170 0.000 2.235 119 E HA 0.467 4.858 4.350 0.068 0.000 0.265 119 E C -0.911 175.816 176.600 0.212 0.000 0.940 119 E CA -0.708 55.718 56.400 0.043 0.000 0.819 119 E CB 0.896 30.613 29.700 0.029 0.000 1.206 119 E HN 0.414 nan 8.360 nan 0.000 0.409 120 T N 2.317 117.033 114.554 0.270 0.000 2.822 120 T HA 0.095 4.486 4.350 0.068 0.000 0.288 120 T C -0.591 174.269 174.700 0.267 0.000 0.991 120 T CA 0.488 62.781 62.100 0.320 0.000 1.176 120 T CB 0.080 69.071 68.868 0.205 0.000 0.951 120 T HN 0.441 nan 8.240 nan 0.000 0.526 121 T N 6.754 121.517 114.554 0.348 0.000 2.928 121 T HA 0.462 4.853 4.350 0.068 0.000 0.296 121 T C -2.617 172.255 174.700 0.287 0.000 1.000 121 T CA -1.259 60.997 62.100 0.259 0.000 0.989 121 T CB 2.155 71.151 68.868 0.212 0.000 1.005 121 T HN 0.303 nan 8.240 nan 0.000 0.442 122 P HA 0.343 nan 4.420 nan 0.000 0.277 122 P C -2.760 174.587 177.300 0.079 0.000 1.240 122 P CA -1.747 61.464 63.100 0.184 0.000 0.798 122 P CB 0.202 31.981 31.700 0.132 0.000 0.979 123 P HA 0.157 nan 4.420 nan 0.000 0.279 123 P C -0.579 176.662 177.300 -0.097 0.000 1.252 123 P CA -0.252 62.826 63.100 -0.037 0.000 0.811 123 P CB 0.717 32.278 31.700 -0.232 0.000 1.035 124 S N 0.478 116.085 115.700 -0.156 0.000 2.442 124 S HA 0.368 4.879 4.470 0.068 0.000 0.297 124 S C -0.098 174.130 174.600 -0.619 0.000 1.131 124 S CA -0.590 57.379 58.200 -0.385 0.000 1.092 124 S CB 0.731 63.685 63.200 -0.410 0.000 0.998 124 S HN 0.196 nan 8.310 nan 0.000 0.478 125 V N 4.827 124.403 119.914 -0.564 0.000 2.357 125 V HA 0.419 4.580 4.120 0.068 0.000 0.284 125 V C -1.302 174.552 176.094 -0.400 0.000 1.018 125 V CA -0.649 61.402 62.300 -0.416 0.000 0.841 125 V CB 0.265 31.954 31.823 -0.223 0.000 0.991 125 V HN 0.763 nan 8.190 nan 0.000 0.437 126 Y N 6.220 126.535 120.300 0.025 0.000 2.377 126 Y HA 0.581 5.172 4.550 0.068 0.000 0.339 126 Y C -2.143 173.786 175.900 0.047 0.000 1.011 126 Y CA -3.286 54.835 58.100 0.036 0.000 1.093 126 Y CB 1.727 40.211 38.460 0.040 0.000 1.201 126 Y HN 0.408 nan 8.280 nan 0.000 0.455 127 P HA 0.182 nan 4.420 nan 0.000 0.284 127 P C -1.024 176.365 177.300 0.149 0.000 1.253 127 P CA -0.332 62.867 63.100 0.166 0.000 0.800 127 P CB 1.651 33.443 31.700 0.152 0.000 0.961 128 L N 2.745 124.046 121.223 0.130 0.000 2.335 128 L HA 0.499 4.880 4.340 0.068 0.000 0.268 128 L C 0.420 177.295 176.870 0.008 0.000 1.037 128 L CA -0.798 54.088 54.840 0.078 0.000 0.895 128 L CB 0.083 42.194 42.059 0.087 0.000 1.266 128 L HN 0.424 nan 8.230 nan 0.000 0.439 129 A N 5.931 128.760 122.820 0.015 0.000 2.312 129 A HA 0.903 5.264 4.320 0.068 0.000 0.326 129 A C -2.334 175.241 177.584 -0.016 0.000 1.172 129 A CA -1.149 50.871 52.037 -0.028 0.000 0.821 129 A CB 0.438 19.510 19.000 0.121 0.000 1.166 129 A HN 0.445 nan 8.150 nan 0.000 0.493 130 P HA 0.294 nan 4.420 nan 0.000 0.279 130 P C 0.336 177.687 177.300 0.084 0.000 1.239 130 P CA 0.143 63.244 63.100 0.000 0.000 0.789 130 P CB 1.155 32.834 31.700 -0.035 0.000 0.933 131 G N 1.057 109.893 108.800 0.060 0.000 2.572 131 G HA2 0.249 4.250 3.960 0.068 0.000 0.261 131 G HA3 0.249 4.250 3.960 0.068 0.000 0.261 131 G C 1.295 176.241 174.900 0.077 0.000 1.197 131 G CA 0.031 45.171 45.100 0.067 0.000 0.870 131 G HN 0.556 nan 8.290 nan 0.000 0.548 132 T N -1.032 113.564 114.554 0.070 0.000 2.685 132 T HA -0.244 4.147 4.350 0.068 0.000 0.268 132 T C 2.542 177.274 174.700 0.054 0.000 1.034 132 T CA 2.066 64.204 62.100 0.065 0.000 1.149 132 T CB -0.510 68.386 68.868 0.045 0.000 0.860 132 T HN 0.768 nan 8.240 nan 0.000 0.449 133 A N 1.894 124.738 122.820 0.040 0.000 1.933 133 A HA 0.350 4.711 4.320 0.068 0.000 0.218 133 A C 2.664 180.267 177.584 0.032 0.000 1.175 133 A CA 1.726 53.782 52.037 0.031 0.000 0.628 133 A CB -1.154 17.860 19.000 0.023 0.000 0.814 133 A HN 0.809 nan 8.150 nan 0.000 0.444 134 A N -1.383 121.459 122.820 0.035 0.000 2.208 134 A HA 0.381 4.742 4.320 0.068 0.000 0.209 134 A C 1.724 179.334 177.584 0.043 0.000 1.161 134 A CA 0.544 52.599 52.037 0.029 0.000 0.782 134 A CB -0.320 18.690 19.000 0.016 0.000 0.816 134 A HN 0.398 nan 8.150 nan 0.000 0.477 135 L N -0.730 120.535 121.223 0.070 0.000 2.529 135 L HA 0.062 4.444 4.340 0.068 0.000 0.223 135 L C 1.020 177.936 176.870 0.077 0.000 1.113 135 L CA 0.748 55.650 54.840 0.104 0.000 0.861 135 L CB 0.161 42.311 42.059 0.152 0.000 1.012 135 L HN 0.421 nan 8.230 nan 0.000 0.461 136 K N -1.673 118.757 120.400 0.052 0.000 3.016 136 K HA 0.442 4.803 4.320 0.068 0.000 0.226 136 K C -0.244 176.374 176.600 0.029 0.000 1.245 136 K CA -0.110 56.200 56.287 0.039 0.000 1.174 136 K CB 0.838 33.357 32.500 0.032 0.000 1.572 136 K HN -0.195 nan 8.250 nan 0.000 0.462 137 S N -0.523 115.195 115.700 0.030 0.000 2.667 137 S HA 0.247 4.758 4.470 0.068 0.000 0.292 137 S C 0.598 175.212 174.600 0.022 0.000 1.126 137 S CA -0.773 57.440 58.200 0.021 0.000 0.881 137 S CB 1.661 64.871 63.200 0.017 0.000 1.132 137 S HN 0.395 nan 8.310 nan 0.000 0.492 138 S N 1.026 116.735 115.700 0.016 0.000 2.368 138 S HA -0.076 4.435 4.470 0.068 0.000 0.226 138 S C 0.698 175.307 174.600 0.015 0.000 1.044 138 S CA 1.463 59.671 58.200 0.014 0.000 1.062 138 S CB -0.244 62.961 63.200 0.008 0.000 0.931 138 S HN 0.528 nan 8.310 nan 0.000 0.440 139 M N 0.771 120.376 119.600 0.008 0.000 2.644 139 M HA 0.603 5.124 4.480 0.068 0.000 0.316 139 M C -0.646 175.653 176.300 -0.002 0.000 1.200 139 M CA -0.595 54.705 55.300 -0.001 0.000 0.944 139 M CB 1.378 33.970 32.600 -0.015 0.000 1.691 139 M HN 0.070 nan 8.290 nan 0.000 0.471 140 V N 0.925 120.828 119.914 -0.019 0.000 2.709 140 V HA 0.596 4.757 4.120 0.068 0.000 0.308 140 V C -0.902 175.119 176.094 -0.121 0.000 1.062 140 V CA -0.201 62.075 62.300 -0.039 0.000 0.901 140 V CB 2.411 34.246 31.823 0.018 0.000 1.003 140 V HN 0.942 nan 8.190 nan 0.000 0.425 141 T N 8.029 122.504 114.554 -0.132 0.000 2.767 141 T HA 0.648 5.039 4.350 0.068 0.000 0.284 141 T C -0.357 174.195 174.700 -0.246 0.000 0.973 141 T CA -0.152 61.845 62.100 -0.171 0.000 0.996 141 T CB 0.702 69.519 68.868 -0.086 0.000 0.927 141 T HN 0.527 nan 8.240 nan 0.000 0.456 142 L N 1.790 122.804 121.223 -0.348 0.000 2.271 142 L HA 1.000 5.381 4.340 0.068 0.000 0.265 142 L C 0.624 177.353 176.870 -0.234 0.000 1.013 142 L CA -1.117 53.499 54.840 -0.374 0.000 0.820 142 L CB 2.022 43.731 42.059 -0.583 0.000 1.352 142 L HN 0.801 nan 8.230 nan 0.000 0.443 143 G N -0.931 107.868 108.800 -0.002 0.000 2.550 143 G HA2 0.532 4.533 3.960 0.068 0.000 0.293 143 G HA3 0.532 4.533 3.960 0.068 0.000 0.293 143 G C -2.309 172.853 174.900 0.436 0.000 1.402 143 G CA -0.338 44.931 45.100 0.281 0.000 0.784 143 G HN 0.595 nan 8.290 nan 0.000 0.482 144 c N -0.437 118.408 118.600 0.408 0.000 2.686 144 c HA 0.686 5.297 4.570 0.068 0.000 0.318 144 c C -0.736 173.457 174.090 0.171 0.000 1.160 144 c CA -0.597 55.857 56.329 0.209 0.000 1.396 144 c CB 0.858 43.373 42.510 0.008 0.000 1.924 144 c HN 0.831 nan 8.230 nan 0.000 0.471 145 L N 4.685 126.003 121.223 0.157 0.000 2.287 145 L HA 0.752 5.134 4.340 0.068 0.000 0.287 145 L C -0.699 176.230 176.870 0.098 0.000 1.022 145 L CA 0.121 55.063 54.840 0.169 0.000 0.814 145 L CB 1.227 43.433 42.059 0.244 0.000 1.217 145 L HN 0.499 nan 8.230 nan 0.000 0.420 146 V N 5.820 125.787 119.914 0.089 0.000 2.311 146 V HA 0.503 4.664 4.120 0.068 0.000 0.275 146 V C 0.012 176.216 176.094 0.182 0.000 1.022 146 V CA -0.605 61.718 62.300 0.039 0.000 0.830 146 V CB 0.896 32.704 31.823 -0.025 0.000 1.012 146 V HN 0.796 nan 8.190 nan 0.000 0.452 147 K N 2.954 123.434 120.400 0.134 0.000 2.385 147 K HA 0.666 5.027 4.320 0.068 0.000 0.248 147 K C 0.743 177.450 176.600 0.178 0.000 0.955 147 K CA 0.020 56.422 56.287 0.191 0.000 0.816 147 K CB 1.917 34.553 32.500 0.227 0.000 1.250 147 K HN 0.852 nan 8.250 nan 0.000 0.434 148 G N 2.254 111.127 108.800 0.120 0.000 2.246 148 G HA2 -0.279 3.722 3.960 0.068 0.000 0.273 148 G HA3 -0.279 3.722 3.960 0.068 0.000 0.273 148 G C -0.646 174.326 174.900 0.119 0.000 1.055 148 G CA 1.159 46.307 45.100 0.080 0.000 0.851 148 G HN 0.607 nan 8.290 nan 0.000 0.500 149 Y N -2.327 118.008 120.300 0.058 0.000 2.602 149 Y HA 0.883 5.474 4.550 0.069 0.000 0.330 149 Y C -0.399 175.656 175.900 0.258 0.000 1.114 149 Y CA -3.079 55.028 58.100 0.012 0.000 1.182 149 Y CB 1.417 39.680 38.460 -0.329 0.000 1.305 149 Y HN 0.404 nan 8.280 nan 0.000 0.502 150 F N 2.683 122.783 119.950 0.250 0.000 2.654 150 F HA 0.584 5.124 4.527 0.020 0.000 0.314 150 F C -3.057 173.014 175.800 0.451 0.000 1.116 150 F CA -1.819 56.379 58.000 0.330 0.000 1.017 150 F CB 2.293 41.400 39.000 0.178 0.000 1.285 150 F HN 0.473 nan 8.300 nan 0.000 0.448 151 P HA 0.296 nan 4.420 nan 0.000 0.338 151 P C -1.034 176.169 177.300 -0.162 0.000 1.273 151 P CA -0.281 62.332 63.100 -0.812 0.000 0.778 151 P CB 1.360 32.454 31.700 -1.010 0.000 1.452 152 E N 0.270 120.198 120.200 -0.454 0.000 2.392 152 E HA 0.270 4.661 4.350 0.068 0.000 0.259 152 E C -1.688 174.842 176.600 -0.117 0.000 1.108 152 E CA -0.999 55.216 56.400 -0.309 0.000 0.916 152 E CB -0.195 29.210 29.700 -0.490 0.000 0.989 152 E HN 0.412 nan 8.360 nan 0.000 0.432 153 P HA 0.390 nan 4.420 nan 0.000 0.287 153 P C -0.974 176.321 177.300 -0.008 0.000 1.292 153 P CA -0.638 62.430 63.100 -0.054 0.000 0.879 153 P CB 1.479 33.142 31.700 -0.062 0.000 1.214 154 V N -0.112 119.740 119.914 -0.104 0.000 2.709 154 V HA 0.433 4.594 4.120 0.068 0.000 0.308 154 V C 0.048 176.055 176.094 -0.145 0.000 1.062 154 V CA -0.309 61.862 62.300 -0.214 0.000 0.901 154 V CB 1.995 33.448 31.823 -0.617 0.000 1.003 154 V HN 0.765 nan 8.190 nan 0.000 0.425 155 T N 4.251 118.727 114.554 -0.131 0.000 2.888 155 T HA 0.780 5.171 4.350 0.068 0.000 0.284 155 T C -1.211 173.409 174.700 -0.134 0.000 1.017 155 T CA -0.339 61.698 62.100 -0.105 0.000 1.022 155 T CB 1.418 70.236 68.868 -0.084 0.000 1.013 155 T HN 0.416 nan 8.240 nan 0.000 0.465 156 V N 4.333 124.173 119.914 -0.123 0.000 2.709 156 V HA 0.757 4.918 4.120 0.068 0.000 0.308 156 V C 0.146 176.135 176.094 -0.175 0.000 1.062 156 V CA -0.792 61.395 62.300 -0.188 0.000 0.901 156 V CB 2.023 33.741 31.823 -0.174 0.000 1.003 156 V HN 1.163 nan 8.190 nan 0.000 0.425 157 T N -0.255 114.136 114.554 -0.271 0.000 2.883 157 T HA 0.742 5.133 4.350 0.068 0.000 0.296 157 T C -1.617 172.872 174.700 -0.353 0.000 1.117 157 T CA -0.734 61.261 62.100 -0.174 0.000 1.006 157 T CB 1.957 70.783 68.868 -0.069 0.000 1.191 157 T HN 0.460 nan 8.240 nan 0.000 0.508 158 W N 0.793 122.078 121.300 -0.025 0.000 2.656 158 W HA 0.563 5.265 4.660 0.069 0.000 0.327 158 W C -0.099 176.414 176.519 -0.010 0.000 1.041 158 W CA -0.357 56.977 57.345 -0.019 0.000 1.229 158 W CB 1.060 30.503 29.460 -0.028 0.000 1.397 158 W HN 0.832 nan 8.180 nan 0.000 0.479 159 N N 1.974 120.797 118.700 0.206 0.000 2.705 159 N HA -0.243 4.538 4.740 0.068 0.000 0.255 159 N C 0.229 175.783 175.510 0.072 0.000 1.008 159 N CA 1.625 54.752 53.050 0.130 0.000 0.742 159 N CB -1.613 36.960 38.487 0.144 0.000 0.906 159 N HN 0.531 nan 8.380 nan 0.000 0.541 160 S N -2.992 112.727 115.700 0.031 0.000 3.445 160 S HA -0.168 4.343 4.470 0.068 0.000 0.319 160 S C 1.404 176.014 174.600 0.018 0.000 1.209 160 S CA 1.813 60.017 58.200 0.008 0.000 0.934 160 S CB -1.540 61.666 63.200 0.010 0.000 0.999 160 S HN 1.698 nan 8.310 nan 0.000 0.582 161 G N -0.382 108.442 108.800 0.040 0.000 2.194 161 G HA2 -0.323 3.678 3.960 0.068 0.000 0.236 161 G HA3 -0.323 3.678 3.960 0.068 0.000 0.236 161 G C 0.900 175.829 174.900 0.049 0.000 0.987 161 G CA 0.868 45.993 45.100 0.042 0.000 0.635 161 G HN 1.636 nan 8.290 nan 0.000 0.520 162 S N -0.999 114.733 115.700 0.054 0.000 2.453 162 S HA 0.356 4.867 4.470 0.068 0.000 0.231 162 S C 1.014 175.645 174.600 0.050 0.000 1.005 162 S CA 1.111 59.338 58.200 0.045 0.000 0.949 162 S CB 0.244 63.470 63.200 0.042 0.000 0.774 162 S HN 0.899 nan 8.310 nan 0.000 0.510 163 L N 3.154 124.426 121.223 0.083 0.000 2.353 163 L HA 0.499 4.880 4.340 0.068 0.000 0.269 163 L C 0.886 177.796 176.870 0.066 0.000 1.085 163 L CA -0.201 54.680 54.840 0.069 0.000 0.938 163 L CB 0.603 42.728 42.059 0.110 0.000 1.312 163 L HN 0.355 nan 8.230 nan 0.000 0.429 164 S N -0.381 115.330 115.700 0.019 0.000 2.545 164 S HA 0.234 4.745 4.470 0.068 0.000 0.232 164 S C 0.897 175.469 174.600 -0.047 0.000 1.070 164 S CA -0.173 58.030 58.200 0.005 0.000 0.923 164 S CB 0.006 63.208 63.200 0.003 0.000 0.806 164 S HN 0.460 nan 8.310 nan 0.000 0.506 165 S N 1.026 116.689 115.700 -0.061 0.000 2.580 165 S HA 0.543 5.054 4.470 0.068 0.000 0.274 165 S C 1.152 175.663 174.600 -0.149 0.000 1.329 165 S CA 0.229 58.374 58.200 -0.092 0.000 1.036 165 S CB 0.705 63.865 63.200 -0.067 0.000 0.919 165 S HN 1.149 nan 8.310 nan 0.000 0.515 166 G N 0.428 109.110 108.800 -0.197 0.000 2.143 166 G HA2 -0.208 3.793 3.960 0.068 0.000 0.248 166 G HA3 -0.208 3.793 3.960 0.068 0.000 0.248 166 G C 0.010 174.668 174.900 -0.402 0.000 0.991 166 G CA 0.288 45.227 45.100 -0.269 0.000 0.689 166 G HN 1.222 nan 8.290 nan 0.000 0.522 167 V N -1.273 118.400 119.914 -0.402 0.000 2.581 167 V HA 0.877 5.038 4.120 0.068 0.000 0.303 167 V C -0.293 175.508 176.094 -0.487 0.000 1.041 167 V CA -1.093 60.979 62.300 -0.379 0.000 0.907 167 V CB 1.530 33.262 31.823 -0.152 0.000 0.994 167 V HN 0.349 nan 8.190 nan 0.000 0.442 168 H N 2.696 121.693 119.070 -0.121 0.000 2.860 168 H HA 0.520 5.117 4.556 0.068 0.000 0.312 168 H C -0.558 174.545 175.328 -0.375 0.000 0.995 168 H CA -0.396 55.455 56.048 -0.327 0.000 1.311 168 H CB 1.646 31.156 29.762 -0.420 0.000 1.478 168 H HN 0.766 nan 8.280 nan 0.000 0.508 169 T N 4.641 119.074 114.554 -0.201 0.000 2.753 169 T HA 0.226 4.617 4.350 0.068 0.000 0.297 169 T C -0.169 174.416 174.700 -0.192 0.000 0.981 169 T CA -0.553 61.507 62.100 -0.068 0.000 0.956 169 T CB -0.094 68.794 68.868 0.032 0.000 0.936 169 T HN 0.233 nan 8.240 nan 0.000 0.463 170 F N 3.889 123.909 119.950 0.116 0.000 2.389 170 F HA 0.377 4.944 4.527 0.066 0.000 0.337 170 F C -1.668 174.182 175.800 0.082 0.000 1.112 170 F CA -2.503 55.551 58.000 0.091 0.000 1.192 170 F CB -0.046 39.004 39.000 0.084 0.000 1.185 170 F HN 0.328 nan 8.300 nan 0.000 0.552 171 P HA 0.126 nan 4.420 nan 0.000 0.265 171 P C -0.834 176.578 177.300 0.188 0.000 1.193 171 P CA -0.160 63.037 63.100 0.162 0.000 0.765 171 P CB 0.482 32.264 31.700 0.138 0.000 0.823 172 A N 3.101 126.020 122.820 0.164 0.000 2.445 172 A HA 0.362 4.723 4.320 0.068 0.000 0.242 172 A C -0.203 177.527 177.584 0.243 0.000 1.075 172 A CA 0.035 52.198 52.037 0.210 0.000 0.777 172 A CB 0.125 19.220 19.000 0.159 0.000 1.013 172 A HN 0.394 nan 8.150 nan 0.000 0.493 173 V N 3.497 123.562 119.914 0.253 0.000 2.531 173 V HA 0.272 4.433 4.120 0.068 0.000 0.301 173 V C -0.186 175.977 176.094 0.116 0.000 1.034 173 V CA -0.606 61.804 62.300 0.184 0.000 0.865 173 V CB 1.706 33.589 31.823 0.101 0.000 0.995 173 V HN 0.821 nan 8.190 nan 0.000 0.424 174 L N 5.022 126.238 121.223 -0.011 0.000 2.278 174 L HA 0.514 4.895 4.340 0.068 0.000 0.287 174 L C -0.290 176.469 176.870 -0.186 0.000 1.072 174 L CA 0.260 54.883 54.840 -0.362 0.000 0.819 174 L CB 1.113 42.907 42.059 -0.441 0.000 1.176 174 L HN 0.813 nan 8.230 nan 0.000 0.435 175 Q N 2.935 122.623 119.800 -0.187 0.000 2.275 175 Q HA 0.212 4.593 4.340 0.068 0.000 0.266 175 Q C -0.163 175.766 176.000 -0.117 0.000 1.002 175 Q CA -0.401 55.336 55.803 -0.110 0.000 0.761 175 Q CB 1.535 30.235 28.738 -0.063 0.000 1.255 175 Q HN 0.740 nan 8.270 nan 0.000 0.446 176 S N 3.896 119.534 115.700 -0.104 0.000 3.682 176 S HA -0.161 4.350 4.470 0.068 0.000 0.354 176 S C -0.418 174.099 174.600 -0.138 0.000 1.034 176 S CA 1.146 59.286 58.200 -0.100 0.000 1.084 176 S CB -1.106 62.051 63.200 -0.072 0.000 0.903 176 S HN 1.033 nan 8.310 nan 0.000 0.470 177 D N -1.383 118.905 120.400 -0.187 0.000 3.041 177 D HA -0.191 4.490 4.640 0.068 0.000 0.220 177 D C -0.192 175.944 176.300 -0.274 0.000 1.157 177 D CA 1.438 55.276 54.000 -0.269 0.000 0.876 177 D CB -1.160 39.471 40.800 -0.282 0.000 1.107 177 D HN 0.602 nan 8.370 nan 0.000 0.422 178 L N -0.143 120.940 121.223 -0.232 0.000 2.445 178 L HA 0.428 4.809 4.340 0.068 0.000 0.262 178 L C -0.373 176.317 176.870 -0.300 0.000 0.974 178 L CA -1.008 53.730 54.840 -0.170 0.000 0.822 178 L CB 1.608 43.616 42.059 -0.085 0.000 1.339 178 L HN -0.212 nan 8.230 nan 0.000 0.409 179 Y N 0.410 120.503 120.300 -0.344 0.000 2.335 179 Y HA 0.524 5.107 4.550 0.056 0.000 0.323 179 Y C 0.474 176.092 175.900 -0.470 0.000 1.224 179 Y CA -0.159 57.627 58.100 -0.523 0.000 1.241 179 Y CB 1.938 39.786 38.460 -1.020 0.000 1.235 179 Y HN 0.368 nan 8.280 nan 0.000 0.492 180 T N 4.420 118.987 114.554 0.023 0.000 2.886 180 T HA 0.625 5.016 4.350 0.068 0.000 0.292 180 T C -1.477 173.358 174.700 0.225 0.000 1.012 180 T CA -0.695 61.489 62.100 0.140 0.000 0.982 180 T CB 1.072 69.998 68.868 0.096 0.000 1.018 180 T HN 0.578 nan 8.240 nan 0.000 0.451 181 L N 2.709 124.101 121.223 0.281 0.000 2.415 181 L HA 0.939 5.320 4.340 0.068 0.000 0.256 181 L C -1.050 175.947 176.870 0.212 0.000 1.010 181 L CA -0.485 54.508 54.840 0.254 0.000 0.826 181 L CB 2.446 44.669 42.059 0.274 0.000 1.405 181 L HN 0.834 nan 8.230 nan 0.000 0.410 182 T N -0.609 114.097 114.554 0.253 0.000 2.868 182 T HA 0.660 5.051 4.350 0.068 0.000 0.306 182 T C -0.989 173.970 174.700 0.432 0.000 1.224 182 T CA -0.696 61.565 62.100 0.268 0.000 1.012 182 T CB 1.652 70.624 68.868 0.174 0.000 1.221 182 T HN 0.674 nan 8.240 nan 0.000 0.499 183 S N 0.487 116.439 115.700 0.420 0.000 2.536 183 S HA 0.769 5.280 4.470 0.068 0.000 0.271 183 S C -0.926 173.995 174.600 0.536 0.000 1.134 183 S CA -0.417 58.084 58.200 0.502 0.000 0.897 183 S CB 1.303 64.777 63.200 0.457 0.000 1.094 183 S HN 1.446 nan 8.310 nan 0.000 0.473 184 S N 2.330 118.271 115.700 0.403 0.000 2.566 184 S HA 0.886 5.397 4.470 0.068 0.000 0.298 184 S C -1.021 173.451 174.600 -0.214 0.000 1.083 184 S CA -0.759 57.523 58.200 0.137 0.000 0.978 184 S CB 1.618 64.950 63.200 0.220 0.000 1.073 184 S HN 1.142 nan 8.310 nan 0.000 0.491 185 V N 1.430 121.008 119.914 -0.560 0.000 2.808 185 V HA 0.702 4.863 4.120 0.068 0.000 0.308 185 V C -1.220 174.586 176.094 -0.480 0.000 1.099 185 V CA -0.144 61.719 62.300 -0.729 0.000 0.920 185 V CB 2.282 33.248 31.823 -1.427 0.000 1.014 185 V HN 1.147 nan 8.190 nan 0.000 0.425 186 T N 6.186 120.544 114.554 -0.326 0.000 2.786 186 T HA 0.684 5.075 4.350 0.068 0.000 0.283 186 T C -0.455 174.138 174.700 -0.179 0.000 0.992 186 T CA -0.294 61.678 62.100 -0.213 0.000 0.954 186 T CB 1.284 70.078 68.868 -0.123 0.000 0.934 186 T HN 1.103 nan 8.240 nan 0.000 0.440 187 V N 1.452 121.279 119.914 -0.145 0.000 3.074 187 V HA 0.828 4.989 4.120 0.068 0.000 0.314 187 V C -3.142 172.938 176.094 -0.023 0.000 1.117 187 V CA -3.471 58.781 62.300 -0.080 0.000 1.014 187 V CB 1.785 33.571 31.823 -0.063 0.000 1.057 187 V HN 0.449 nan 8.190 nan 0.000 0.438 188 P HA 0.280 nan 4.420 nan 0.000 0.271 188 P C 0.677 178.013 177.300 0.060 0.000 1.216 188 P CA 0.211 63.325 63.100 0.023 0.000 0.771 188 P CB 0.972 32.684 31.700 0.020 0.000 0.864 189 S N 1.161 116.900 115.700 0.064 0.000 2.465 189 S HA -0.139 4.372 4.470 0.068 0.000 0.241 189 S C 1.673 176.326 174.600 0.088 0.000 1.000 189 S CA 1.627 59.886 58.200 0.100 0.000 0.964 189 S CB -0.724 62.523 63.200 0.078 0.000 0.763 189 S HN 0.648 nan 8.310 nan 0.000 0.512 190 S N 1.032 116.768 115.700 0.059 0.000 2.527 190 S HA -0.040 4.471 4.470 0.068 0.000 0.222 190 S C 1.713 176.340 174.600 0.046 0.000 0.985 190 S CA 0.926 59.150 58.200 0.040 0.000 0.921 190 S CB -0.539 62.676 63.200 0.025 0.000 0.772 190 S HN 0.660 nan 8.310 nan 0.000 0.529 191 T N -3.938 110.664 114.554 0.080 0.000 3.037 191 T HA 0.232 4.623 4.350 0.068 0.000 0.252 191 T C -0.154 174.641 174.700 0.159 0.000 1.073 191 T CA -0.446 61.711 62.100 0.094 0.000 1.091 191 T CB -0.291 68.631 68.868 0.090 0.000 0.935 191 T HN 0.562 nan 8.240 nan 0.000 0.488 192 W N 2.414 123.712 121.300 -0.004 0.000 2.998 192 W HA 0.531 5.233 4.660 0.069 0.000 0.335 192 W C -2.577 173.945 176.519 0.004 0.000 1.110 192 W CA -2.365 54.982 57.345 0.003 0.000 1.230 192 W CB 2.278 31.736 29.460 -0.002 0.000 1.405 192 W HN -0.247 nan 8.180 nan 0.000 0.493 193 P HA -0.040 nan 4.420 nan 0.000 0.257 193 P C 1.254 178.230 177.300 -0.539 0.000 1.281 193 P CA 0.998 63.258 63.100 -1.401 0.000 0.826 193 P CB 0.290 30.947 31.700 -1.738 0.000 1.237 194 S N -0.700 114.832 115.700 -0.281 0.000 2.372 194 S HA -0.172 4.339 4.470 0.068 0.000 0.227 194 S C 1.121 175.665 174.600 -0.094 0.000 1.044 194 S CA 0.969 59.080 58.200 -0.147 0.000 1.050 194 S CB -0.834 62.320 63.200 -0.078 0.000 0.901 194 S HN 0.146 nan 8.310 nan 0.000 0.447 195 Q N 1.648 121.422 119.800 -0.044 0.000 2.301 195 Q HA 0.464 4.845 4.340 0.068 0.000 0.267 195 Q C -0.195 175.851 176.000 0.077 0.000 1.035 195 Q CA -0.265 55.549 55.803 0.019 0.000 0.856 195 Q CB 1.456 30.223 28.738 0.048 0.000 1.337 195 Q HN 0.581 nan 8.270 nan 0.000 0.450 196 T N -2.219 112.396 114.554 0.101 0.000 2.913 196 T HA 0.533 4.924 4.350 0.068 0.000 0.297 196 T C 0.044 174.897 174.700 0.255 0.000 1.029 196 T CA -0.556 61.650 62.100 0.177 0.000 1.104 196 T CB 0.609 69.552 68.868 0.124 0.000 0.964 196 T HN 0.250 nan 8.240 nan 0.000 0.532 197 V N 2.877 123.002 119.914 0.352 0.000 2.569 197 V HA 0.682 4.843 4.120 0.068 0.000 0.301 197 V C 0.105 176.403 176.094 0.339 0.000 1.044 197 V CA -0.627 61.871 62.300 0.330 0.000 0.874 197 V CB 1.702 33.678 31.823 0.254 0.000 1.002 197 V HN 1.317 nan 8.190 nan 0.000 0.424 198 T N 2.924 117.665 114.554 0.311 0.000 2.916 198 T HA 0.478 4.869 4.350 0.068 0.000 0.298 198 T C -0.335 174.362 174.700 -0.004 0.000 1.031 198 T CA -0.601 61.603 62.100 0.174 0.000 0.993 198 T CB 1.285 70.204 68.868 0.084 0.000 1.045 198 T HN 1.038 nan 8.240 nan 0.000 0.454 199 c N 3.867 122.245 118.600 -0.370 0.000 2.307 199 c HA 0.738 5.349 4.570 0.068 0.000 0.340 199 c C 0.009 173.803 174.090 -0.494 0.000 1.275 199 c CA -0.968 54.786 56.329 -0.959 0.000 1.811 199 c CB -1.479 40.127 42.510 -1.507 0.000 2.372 199 c HN 0.920 nan 8.230 nan 0.000 0.531 200 N N 2.271 120.712 118.700 -0.432 0.000 2.457 200 N HA 0.500 5.281 4.740 0.068 0.000 0.250 200 N C -0.529 174.825 175.510 -0.261 0.000 0.982 200 N CA -0.443 52.454 53.050 -0.256 0.000 0.941 200 N CB 1.755 40.140 38.487 -0.170 0.000 1.120 200 N HN 0.856 nan 8.380 nan 0.000 0.505 201 V N 0.694 120.476 119.914 -0.220 0.000 2.555 201 V HA 0.937 5.098 4.120 0.068 0.000 0.302 201 V C -0.821 175.181 176.094 -0.153 0.000 1.038 201 V CA -0.665 61.512 62.300 -0.205 0.000 0.887 201 V CB 1.191 32.877 31.823 -0.230 0.000 0.991 201 V HN 0.686 nan 8.190 nan 0.000 0.434 202 A N 4.106 126.843 122.820 -0.138 0.000 2.371 202 A HA 0.783 5.144 4.320 0.068 0.000 0.311 202 A C -1.225 176.318 177.584 -0.068 0.000 1.068 202 A CA -0.539 51.441 52.037 -0.095 0.000 0.744 202 A CB 1.413 20.361 19.000 -0.085 0.000 1.239 202 A HN 1.444 nan 8.150 nan 0.000 0.435 203 H N 3.408 122.376 119.070 -0.170 0.000 2.716 203 H HA 0.440 5.034 4.556 0.063 0.000 0.260 203 H C -2.470 172.796 175.328 -0.104 0.000 1.280 203 H CA -2.092 53.849 56.048 -0.178 0.000 1.506 203 H CB 1.239 30.878 29.762 -0.205 0.000 1.514 203 H HN 0.319 nan 8.280 nan 0.000 0.502 204 P HA -0.261 nan 4.420 nan 0.000 0.217 204 P C 1.378 178.491 177.300 -0.310 0.000 1.162 204 P CA 2.518 65.480 63.100 -0.229 0.000 0.901 204 P CB 0.165 31.766 31.700 -0.166 0.000 0.793 205 A N -0.418 122.095 122.820 -0.511 0.000 2.032 205 A HA -0.200 4.161 4.320 0.068 0.000 0.221 205 A C 2.034 179.452 177.584 -0.277 0.000 1.165 205 A CA 2.388 54.188 52.037 -0.396 0.000 0.645 205 A CB -1.343 17.413 19.000 -0.406 0.000 0.807 205 A HN 0.394 nan 8.150 nan 0.000 0.453 206 S N -2.472 113.031 115.700 -0.328 0.000 2.593 206 S HA 0.330 4.841 4.470 0.068 0.000 0.236 206 S C 0.459 175.037 174.600 -0.037 0.000 0.991 206 S CA 0.668 58.837 58.200 -0.051 0.000 0.963 206 S CB -0.245 63.050 63.200 0.158 0.000 0.865 206 S HN 0.851 nan 8.310 nan 0.000 0.488 207 S N 0.815 116.463 115.700 -0.086 0.000 3.641 207 S HA -0.139 4.372 4.470 0.068 0.000 0.346 207 S C 0.106 174.688 174.600 -0.030 0.000 1.074 207 S CA 0.969 59.136 58.200 -0.055 0.000 1.026 207 S CB -2.466 60.714 63.200 -0.033 0.000 0.908 207 S HN 0.748 nan 8.310 nan 0.000 0.479 208 T N 2.482 117.023 114.554 -0.021 0.000 2.799 208 T HA 0.491 4.882 4.350 0.068 0.000 0.286 208 T C 0.079 174.762 174.700 -0.029 0.000 0.973 208 T CA -0.407 61.692 62.100 -0.002 0.000 1.035 208 T CB 1.079 69.975 68.868 0.045 0.000 0.932 208 T HN 0.215 nan 8.240 nan 0.000 0.469 209 K N 2.718 123.095 120.400 -0.038 0.000 2.637 209 K HA 0.542 4.903 4.320 0.068 0.000 0.248 209 K C -1.488 175.077 176.600 -0.059 0.000 0.971 209 K CA -0.637 55.618 56.287 -0.054 0.000 0.858 209 K CB 2.183 34.654 32.500 -0.048 0.000 1.170 209 K HN 0.299 nan 8.250 nan 0.000 0.443 210 V N 2.386 122.251 119.914 -0.081 0.000 2.540 210 V HA 0.285 4.446 4.120 0.068 0.000 0.302 210 V C -0.687 175.348 176.094 -0.097 0.000 1.035 210 V CA -0.837 61.413 62.300 -0.084 0.000 0.873 210 V CB 1.913 33.675 31.823 -0.102 0.000 0.992 210 V HN 0.653 nan 8.190 nan 0.000 0.428 211 D N 3.866 124.223 120.400 -0.072 0.000 2.472 211 D HA 0.278 4.959 4.640 0.068 0.000 0.234 211 D C -0.347 175.923 176.300 -0.049 0.000 1.088 211 D CA -0.557 53.401 54.000 -0.070 0.000 0.882 211 D CB 1.950 42.725 40.800 -0.042 0.000 1.037 211 D HN 0.310 nan 8.370 nan 0.000 0.520 212 K N 2.236 122.593 120.400 -0.071 0.000 2.268 212 K HA 0.150 4.511 4.320 0.068 0.000 0.276 212 K C -0.281 176.335 176.600 0.027 0.000 1.080 212 K CA -0.616 55.656 56.287 -0.025 0.000 0.910 212 K CB 0.679 33.151 32.500 -0.045 0.000 1.163 212 K HN 0.058 nan 8.250 nan 0.000 0.465 213 K N 5.267 125.710 120.400 0.072 0.000 2.298 213 K HA 0.193 4.554 4.320 0.068 0.000 0.280 213 K C -0.359 176.354 176.600 0.188 0.000 1.032 213 K CA -0.538 55.831 56.287 0.135 0.000 0.958 213 K CB 0.527 33.100 32.500 0.121 0.000 0.978 213 K HN 0.528 nan 8.250 nan 0.000 0.472 214 I N 6.565 127.300 120.570 0.275 0.000 2.301 214 I HA 0.081 4.292 4.170 0.068 0.000 0.292 214 I C 0.264 176.683 176.117 0.503 0.000 1.046 214 I CA -0.472 61.016 61.300 0.314 0.000 1.282 214 I CB 0.352 38.471 38.000 0.198 0.000 1.409 214 I HN 0.379 nan 8.210 nan 0.000 0.484 215 V N 5.804 125.946 119.914 0.380 0.000 2.769 215 V HA 0.689 4.850 4.120 0.068 0.000 0.312 215 V C -2.540 173.781 176.094 0.378 0.000 1.058 215 V CA -2.390 60.107 62.300 0.329 0.000 0.952 215 V CB 1.366 33.287 31.823 0.163 0.000 1.019 215 V HN 0.458 nan 8.190 nan 0.000 0.445 216 P HA 0.268 nan 4.420 nan 0.000 0.266 216 P C -0.603 176.802 177.300 0.174 0.000 1.195 216 P CA 0.021 63.267 63.100 0.244 0.000 0.768 216 P CB 0.280 31.996 31.700 0.026 0.000 0.838 217 R N 1.441 122.044 120.500 0.171 0.000 2.797 217 R HA 0.486 4.867 4.340 0.068 0.000 0.251 217 R C -0.342 176.006 176.300 0.079 0.000 1.107 217 R CA -0.999 55.168 56.100 0.111 0.000 1.084 217 R CB 0.269 30.631 30.300 0.103 0.000 1.205 217 R HN 0.151 nan 8.270 nan 0.000 0.515 218 N N 0.121 118.856 118.700 0.057 0.000 2.359 218 N HA 0.013 4.794 4.740 0.068 0.000 0.261 218 N C -0.338 175.198 175.510 0.043 0.000 1.267 218 N CA 0.318 53.393 53.050 0.042 0.000 0.864 218 N CB -0.152 38.353 38.487 0.031 0.000 1.063 218 N HN 0.769 nan 8.380 nan 0.000 0.474 219 C N 0.530 119.854 119.300 0.040 0.000 4.587 219 C HA -0.051 4.450 4.460 0.068 0.000 0.278 219 C C 0.858 175.879 174.990 0.052 0.000 1.242 219 C CA 0.128 59.169 59.018 0.038 0.000 1.990 219 C CB -2.100 25.659 27.740 0.031 0.000 1.329 219 C HN 0.905 nan 8.230 nan 0.000 0.735 220 G N -0.240 108.600 108.800 0.067 0.000 3.846 220 G HA2 0.629 4.630 3.960 0.068 0.000 0.281 220 G HA3 0.629 4.630 3.960 0.068 0.000 0.281 220 G C -0.137 174.822 174.900 0.098 0.000 1.384 220 G CA 0.687 45.844 45.100 0.095 0.000 0.641 220 G HN 1.006 nan 8.290 nan 0.000 0.458 221 G N 0.448 109.281 108.800 0.055 0.000 2.511 221 G HA2 0.850 4.851 3.960 0.068 0.000 0.318 221 G HA3 0.850 4.851 3.960 0.068 0.000 0.318 221 G C -1.118 173.781 174.900 -0.002 0.000 1.210 221 G CA -0.254 44.857 45.100 0.018 0.000 0.969 221 G HN 0.882 nan 8.290 nan 0.000 0.484 222 D N -1.894 118.474 120.400 -0.053 0.000 3.085 222 D HA 0.204 4.885 4.640 0.068 0.000 0.268 222 D C -0.968 175.234 176.300 -0.163 0.000 0.961 222 D CA -0.387 53.570 54.000 -0.073 0.000 0.800 222 D CB 0.018 40.797 40.800 -0.035 0.000 2.858 222 D HN 0.794 nan 8.370 nan 0.000 0.491 223 C N 0.000 119.206 119.300 -0.157 0.000 2.653 223 C HA 0.000 4.501 4.460 0.068 0.000 0.325 223 C CA 0.000 58.880 59.018 -0.230 0.000 1.963 223 C CB 0.000 27.600 27.740 -0.233 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568