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 7fab_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVQLEQSGPG LVRPSQTLSL TcTVSGTSFD DYYWTWVRQP PGRGLEWIGY DATA SEQUENCE VFYTGTTLLD PSLRGRVTML VNTSKNQFSL RLSSVTAADT AVYYcARNLI DATA SEQUENCE AGGIDVWGQG SLVTVSSAST KGPSVFPLAP XXXXXXXXTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 V N 1.312 121.246 119.914 0.034 0.000 2.540 2 V HA 0.391 4.514 4.120 0.004 0.000 0.297 2 V C -0.054 176.067 176.094 0.046 0.000 1.024 2 V CA 0.929 63.253 62.300 0.040 0.000 1.105 2 V CB 0.451 32.289 31.823 0.024 0.000 0.938 2 V HN 0.680 nan 8.190 nan 0.000 0.482 3 Q N 4.138 123.965 119.800 0.045 0.000 2.305 3 Q HA 0.676 5.018 4.340 0.004 0.000 0.271 3 Q C -1.250 174.772 176.000 0.036 0.000 1.046 3 Q CA -0.263 55.565 55.803 0.042 0.000 0.798 3 Q CB 2.133 30.889 28.738 0.030 0.000 1.286 3 Q HN 0.688 nan 8.270 nan 0.000 0.435 4 L N 1.442 122.693 121.223 0.046 0.000 2.362 4 L HA 0.672 5.014 4.340 0.004 0.000 0.275 4 L C -0.462 176.417 176.870 0.016 0.000 0.998 4 L CA -0.716 54.138 54.840 0.024 0.000 0.820 4 L CB 2.207 44.304 42.059 0.062 0.000 1.270 4 L HN 0.555 nan 8.230 nan 0.000 0.415 5 E N 2.098 122.281 120.200 -0.029 0.000 2.260 5 E HA 0.321 4.673 4.350 0.004 0.000 0.266 5 E C -1.315 175.264 176.600 -0.035 0.000 0.887 5 E CA -0.722 55.671 56.400 -0.012 0.000 0.777 5 E CB 1.956 31.649 29.700 -0.011 0.000 1.205 5 E HN 0.493 nan 8.360 nan 0.000 0.414 6 Q N 0.889 120.696 119.800 0.012 0.000 2.417 6 Q HA 0.455 4.798 4.340 0.004 0.000 0.241 6 Q C -0.974 175.047 176.000 0.034 0.000 1.008 6 Q CA 0.092 55.932 55.803 0.063 0.000 0.901 6 Q CB 1.477 30.307 28.738 0.153 0.000 1.259 6 Q HN 0.328 nan 8.270 nan 0.000 0.489 7 S N -0.552 115.170 115.700 0.036 0.000 2.543 7 S HA 0.890 5.363 4.470 0.004 0.000 0.273 7 S C -0.750 173.830 174.600 -0.033 0.000 1.152 7 S CA -0.387 57.806 58.200 -0.011 0.000 0.910 7 S CB 1.916 65.099 63.200 -0.028 0.000 1.105 7 S HN 0.854 nan 8.310 nan 0.000 0.465 8 G N 1.952 110.714 108.800 -0.062 0.000 2.320 8 G HA2 0.598 4.561 3.960 0.004 0.000 0.296 8 G HA3 0.598 4.561 3.960 0.004 0.000 0.296 8 G C -3.365 171.473 174.900 -0.103 0.000 1.306 8 G CA -0.733 44.308 45.100 -0.099 0.000 0.836 8 G HN 0.578 nan 8.290 nan 0.000 0.517 9 P HA 0.286 nan 4.420 nan 0.000 0.269 9 P C 0.810 178.041 177.300 -0.115 0.000 1.209 9 P CA 0.615 63.650 63.100 -0.108 0.000 0.776 9 P CB 1.415 33.053 31.700 -0.103 0.000 0.876 10 G N 1.074 109.806 108.800 -0.113 0.000 2.662 10 G HA2 0.175 4.138 3.960 0.004 0.000 0.212 10 G HA3 0.175 4.138 3.960 0.004 0.000 0.212 10 G C 0.000 174.837 174.900 -0.105 0.000 1.141 10 G CA 0.183 45.214 45.100 -0.117 0.000 0.797 10 G HN 0.480 nan 8.290 nan 0.000 0.531 11 L N 1.014 122.186 121.223 -0.085 0.000 2.385 11 L HA 0.757 5.099 4.340 0.004 0.000 0.273 11 L C -1.239 175.613 176.870 -0.029 0.000 0.990 11 L CA -0.992 53.821 54.840 -0.044 0.000 0.821 11 L CB 2.496 44.546 42.059 -0.015 0.000 1.279 11 L HN -0.146 nan 8.230 nan 0.000 0.412 12 V N 4.944 124.850 119.914 -0.013 0.000 2.709 12 V HA 0.563 4.686 4.120 0.004 0.000 0.308 12 V C 0.018 176.118 176.094 0.011 0.000 1.062 12 V CA -0.798 61.489 62.300 -0.021 0.000 0.901 12 V CB 2.068 33.858 31.823 -0.055 0.000 1.003 12 V HN 0.710 nan 8.190 nan 0.000 0.425 13 R N 3.509 124.016 120.500 0.010 0.000 2.594 13 R HA 0.317 4.659 4.340 0.004 0.000 0.272 13 R C -2.461 173.847 176.300 0.013 0.000 1.074 13 R CA -1.508 54.605 56.100 0.022 0.000 1.105 13 R CB 0.649 30.959 30.300 0.016 0.000 1.008 13 R HN 0.425 nan 8.270 nan 0.000 0.472 14 P HA -0.145 nan 4.420 nan 0.000 0.263 14 P C 0.121 177.425 177.300 0.005 0.000 1.175 14 P CA 0.941 64.050 63.100 0.015 0.000 0.761 14 P CB 0.731 32.443 31.700 0.020 0.000 0.794 15 S N 0.005 115.705 115.700 -0.000 0.000 2.154 15 S HA -0.218 4.255 4.470 0.004 0.000 0.247 15 S C 0.476 175.068 174.600 -0.014 0.000 1.170 15 S CA 0.613 58.809 58.200 -0.006 0.000 1.419 15 S CB -2.076 61.122 63.200 -0.003 0.000 1.768 15 S HN 0.534 nan 8.310 nan 0.000 0.587 16 Q N 1.237 121.026 119.800 -0.018 0.000 2.544 16 Q HA 0.507 4.849 4.340 0.004 0.000 0.194 16 Q C -0.240 175.734 176.000 -0.044 0.000 1.104 16 Q CA 0.478 56.263 55.803 -0.029 0.000 1.131 16 Q CB 0.268 28.989 28.738 -0.029 0.000 1.210 16 Q HN 0.455 nan 8.270 nan 0.000 0.639 17 T N 1.321 115.841 114.554 -0.057 0.000 2.771 17 T HA 0.368 4.720 4.350 0.004 0.000 0.281 17 T C -0.520 174.113 174.700 -0.110 0.000 0.982 17 T CA -0.497 61.555 62.100 -0.079 0.000 0.978 17 T CB 0.373 69.197 68.868 -0.073 0.000 0.930 17 T HN 0.314 nan 8.240 nan 0.000 0.447 18 L N 3.373 124.506 121.223 -0.150 0.000 2.367 18 L HA 0.580 4.922 4.340 0.004 0.000 0.275 18 L C 0.068 176.788 176.870 -0.249 0.000 1.129 18 L CA 0.024 54.732 54.840 -0.220 0.000 0.839 18 L CB 0.896 42.780 42.059 -0.292 0.000 1.133 18 L HN 0.560 nan 8.230 nan 0.000 0.453 19 S N 5.496 121.049 115.700 -0.245 0.000 2.561 19 S HA 0.710 5.183 4.470 0.004 0.000 0.303 19 S C -0.927 173.507 174.600 -0.277 0.000 1.110 19 S CA -0.629 57.429 58.200 -0.237 0.000 1.034 19 S CB 0.892 64.000 63.200 -0.153 0.000 1.010 19 S HN 0.592 nan 8.310 nan 0.000 0.482 20 L N 3.258 124.269 121.223 -0.352 0.000 2.422 20 L HA 0.627 4.970 4.340 0.004 0.000 0.264 20 L C -0.426 176.356 176.870 -0.146 0.000 0.984 20 L CA -0.592 54.064 54.840 -0.307 0.000 0.819 20 L CB 2.773 44.512 42.059 -0.533 0.000 1.330 20 L HN 0.538 nan 8.230 nan 0.000 0.410 21 T N 0.348 114.913 114.554 0.019 0.000 2.887 21 T HA 0.426 4.778 4.350 0.004 0.000 0.288 21 T C -1.327 173.396 174.700 0.038 0.000 1.021 21 T CA -0.392 61.740 62.100 0.053 0.000 1.000 21 T CB 1.958 70.812 68.868 -0.023 0.000 1.034 21 T HN 0.601 nan 8.240 nan 0.000 0.467 22 c N 2.613 121.061 118.600 -0.253 0.000 2.441 22 c HA 0.790 5.362 4.570 0.004 0.000 0.318 22 c C -0.221 173.626 174.090 -0.404 0.000 1.222 22 c CA -0.179 55.855 56.329 -0.491 0.000 1.474 22 c CB 0.281 42.052 42.510 -1.233 0.000 2.125 22 c HN 0.939 nan 8.230 nan 0.000 0.479 23 T N 4.642 119.064 114.554 -0.220 0.000 2.829 23 T HA 0.566 4.918 4.350 0.004 0.000 0.280 23 T C -0.600 174.034 174.700 -0.111 0.000 0.999 23 T CA -0.359 61.658 62.100 -0.139 0.000 0.983 23 T CB 1.541 70.352 68.868 -0.095 0.000 0.968 23 T HN 0.574 nan 8.240 nan 0.000 0.446 24 V N 3.442 123.301 119.914 -0.092 0.000 2.513 24 V HA 0.809 4.931 4.120 0.004 0.000 0.299 24 V C -0.139 175.941 176.094 -0.024 0.000 1.035 24 V CA -0.501 61.753 62.300 -0.076 0.000 0.889 24 V CB 1.770 33.489 31.823 -0.174 0.000 0.988 24 V HN 1.140 nan 8.190 nan 0.000 0.440 25 S N 1.816 117.521 115.700 0.009 0.000 2.570 25 S HA 0.775 5.247 4.470 0.004 0.000 0.270 25 S C 0.325 174.952 174.600 0.045 0.000 1.149 25 S CA -0.056 58.158 58.200 0.023 0.000 0.837 25 S CB 1.799 65.002 63.200 0.005 0.000 1.124 25 S HN 2.103 nan 8.310 nan 0.000 0.465 26 G N -0.357 108.474 108.800 0.051 0.000 2.141 26 G HA2 -0.062 3.900 3.960 0.004 0.000 0.242 26 G HA3 -0.062 3.900 3.960 0.004 0.000 0.242 26 G C 0.088 175.036 174.900 0.079 0.000 0.982 26 G CA 0.488 45.621 45.100 0.055 0.000 0.662 26 G HN 1.475 nan 8.290 nan 0.000 0.527 27 T N -0.676 113.951 114.554 0.121 0.000 2.816 27 T HA 0.666 5.018 4.350 0.004 0.000 0.299 27 T C 0.320 175.173 174.700 0.256 0.000 1.230 27 T CA 0.806 63.014 62.100 0.181 0.000 1.007 27 T CB 1.244 70.214 68.868 0.171 0.000 1.289 27 T HN 1.327 nan 8.240 nan 0.000 0.508 28 S N 1.470 117.367 115.700 0.328 0.000 2.565 28 S HA 0.398 4.870 4.470 0.004 0.000 0.276 28 S C 0.590 175.491 174.600 0.502 0.000 1.326 28 S CA -0.605 57.776 58.200 0.301 0.000 1.045 28 S CB 0.636 63.944 63.200 0.180 0.000 0.918 28 S HN 0.625 nan 8.310 nan 0.000 0.505 29 F N 1.031 121.120 119.950 0.231 0.000 2.512 29 F HA 0.149 4.678 4.527 0.004 0.000 0.296 29 F C 0.983 176.958 175.800 0.291 0.000 1.110 29 F CA 0.510 58.734 58.000 0.373 0.000 1.446 29 F CB 0.146 39.225 39.000 0.132 0.000 1.092 29 F HN 0.547 nan 8.300 nan 0.000 0.554 30 D N -0.314 120.063 120.400 -0.039 0.000 2.325 30 D HA 0.011 4.653 4.640 0.004 0.000 0.225 30 D C 0.348 176.357 176.300 -0.485 0.000 1.096 30 D CA 0.485 54.094 54.000 -0.651 0.000 0.844 30 D CB -0.110 39.986 40.800 -1.174 0.000 0.925 30 D HN 0.372 nan 8.370 nan 0.000 0.513 31 D N -0.189 119.956 120.400 -0.426 0.000 2.571 31 D HA 0.062 4.704 4.640 0.004 0.000 0.239 31 D C -0.431 175.321 176.300 -0.914 0.000 1.267 31 D CA -0.129 53.533 54.000 -0.564 0.000 0.823 31 D CB 0.730 41.103 40.800 -0.712 0.000 1.056 31 D HN 0.145 nan 8.370 nan 0.000 0.494 32 Y N -0.313 119.878 120.300 -0.180 0.000 2.553 32 Y HA 0.296 4.848 4.550 0.004 0.000 0.347 32 Y C -0.442 175.142 175.900 -0.527 0.000 1.019 32 Y CA -1.179 56.559 58.100 -0.602 0.000 1.032 32 Y CB 0.929 38.630 38.460 -1.267 0.000 1.284 32 Y HN -0.135 nan 8.280 nan 0.000 0.466 33 Y N 1.210 121.206 120.300 -0.507 0.000 2.504 33 Y HA 0.103 4.655 4.550 0.004 0.000 0.351 33 Y C -0.556 175.021 175.900 -0.539 0.000 0.988 33 Y CA -1.562 56.281 58.100 -0.428 0.000 1.239 33 Y CB -0.066 38.060 38.460 -0.557 0.000 1.128 33 Y HN 0.607 nan 8.280 nan 0.000 0.525 34 W N 3.490 124.686 121.300 -0.174 0.000 2.419 34 W HA 0.309 4.971 4.660 0.004 0.000 0.312 34 W C 0.220 176.490 176.519 -0.414 0.000 1.323 34 W CA -0.185 56.734 57.345 -0.709 0.000 1.293 34 W CB 0.750 29.220 29.460 -1.649 0.000 1.324 34 W HN 0.298 nan 8.180 nan 0.000 0.512 35 T N 2.730 117.271 114.554 -0.022 0.000 2.918 35 T HA 0.413 4.766 4.350 0.004 0.000 0.286 35 T C -1.227 173.465 174.700 -0.013 0.000 1.026 35 T CA -0.480 61.670 62.100 0.083 0.000 1.031 35 T CB 1.070 69.994 68.868 0.093 0.000 1.046 35 T HN 0.245 nan 8.240 nan 0.000 0.479 36 W N 0.984 122.382 121.300 0.162 0.000 2.656 36 W HA 0.673 5.335 4.660 0.004 0.000 0.327 36 W C -1.040 175.519 176.519 0.066 0.000 1.041 36 W CA -0.633 56.810 57.345 0.163 0.000 1.229 36 W CB 1.545 31.100 29.460 0.158 0.000 1.397 36 W HN 0.352 nan 8.180 nan 0.000 0.479 37 V N 3.658 123.822 119.914 0.418 0.000 2.876 37 V HA 0.644 4.767 4.120 0.004 0.000 0.312 37 V C -0.353 175.969 176.094 0.379 0.000 1.085 37 V CA -1.326 61.197 62.300 0.372 0.000 0.945 37 V CB 2.109 34.195 31.823 0.438 0.000 1.017 37 V HN 0.603 nan 8.190 nan 0.000 0.428 38 R N 2.593 123.200 120.500 0.177 0.000 2.854 38 R HA 0.822 5.164 4.340 0.004 0.000 0.271 38 R C -1.107 175.223 176.300 0.050 0.000 0.994 38 R CA -0.950 55.097 56.100 -0.088 0.000 0.945 38 R CB 2.293 32.217 30.300 -0.626 0.000 1.194 38 R HN 0.627 nan 8.270 nan 0.000 0.476 39 Q N 1.867 121.670 119.800 0.006 0.000 2.414 39 Q HA 0.374 4.717 4.340 0.004 0.000 0.256 39 Q C -2.586 173.415 176.000 0.003 0.000 0.974 39 Q CA -2.171 53.677 55.803 0.076 0.000 0.723 39 Q CB 2.295 31.162 28.738 0.214 0.000 1.281 39 Q HN 0.454 nan 8.270 nan 0.000 0.470 40 P HA 0.112 nan 4.420 nan 0.000 0.269 40 P C -2.574 174.746 177.300 0.033 0.000 1.209 40 P CA -0.974 62.132 63.100 0.009 0.000 0.776 40 P CB 0.053 31.766 31.700 0.021 0.000 0.876 41 P HA 0.053 nan 4.420 nan 0.000 0.263 41 P C 0.912 178.241 177.300 0.050 0.000 1.195 41 P CA 1.138 64.267 63.100 0.049 0.000 0.762 41 P CB -0.041 31.695 31.700 0.058 0.000 0.799 42 G N 1.868 110.698 108.800 0.049 0.000 2.203 42 G HA2 -0.244 3.718 3.960 0.004 0.000 0.263 42 G HA3 -0.244 3.718 3.960 0.004 0.000 0.263 42 G C 0.244 175.169 174.900 0.042 0.000 1.012 42 G CA -0.101 45.026 45.100 0.045 0.000 0.749 42 G HN 0.504 nan 8.290 nan 0.000 0.512 43 R N -0.727 119.800 120.500 0.044 0.000 2.950 43 R HA 0.756 5.098 4.340 0.004 0.000 0.253 43 R C 0.897 177.227 176.300 0.049 0.000 1.168 43 R CA -0.145 55.982 56.100 0.044 0.000 1.014 43 R CB 0.209 30.535 30.300 0.044 0.000 1.228 43 R HN 0.362 nan 8.270 nan 0.000 0.487 44 G N 0.074 108.905 108.800 0.052 0.000 2.535 44 G HA2 0.447 4.410 3.960 0.004 0.000 0.282 44 G HA3 0.447 4.410 3.960 0.004 0.000 0.282 44 G C -0.312 174.637 174.900 0.082 0.000 1.350 44 G CA -0.709 44.426 45.100 0.058 0.000 1.039 44 G HN 0.245 nan 8.290 nan 0.000 0.509 45 L N -0.234 121.049 121.223 0.100 0.000 2.371 45 L HA 0.426 4.768 4.340 0.004 0.000 0.272 45 L C 0.309 177.282 176.870 0.170 0.000 1.124 45 L CA -0.138 54.794 54.840 0.154 0.000 0.816 45 L CB 1.273 43.437 42.059 0.175 0.000 1.129 45 L HN 0.580 nan 8.230 nan 0.000 0.448 46 E N 2.231 122.549 120.200 0.197 0.000 2.265 46 E HA 0.126 4.479 4.350 0.004 0.000 0.262 46 E C -1.494 175.274 176.600 0.280 0.000 0.889 46 E CA -0.778 55.745 56.400 0.205 0.000 0.789 46 E CB 1.164 30.942 29.700 0.129 0.000 1.221 46 E HN 0.474 nan 8.360 nan 0.000 0.414 47 W N 6.268 127.646 121.300 0.131 0.000 2.181 47 W HA 0.195 4.857 4.660 0.004 0.000 0.335 47 W C -0.179 176.425 176.519 0.141 0.000 1.310 47 W CA 0.180 57.613 57.345 0.146 0.000 1.226 47 W CB 0.551 30.088 29.460 0.127 0.000 1.155 47 W HN 0.675 nan 8.180 nan 0.000 0.565 48 I N 3.532 123.836 120.570 -0.444 0.000 3.366 48 I HA 0.450 4.622 4.170 0.004 0.000 0.267 48 I C 1.258 176.798 176.117 -0.960 0.000 1.149 48 I CA 0.556 61.612 61.300 -0.406 0.000 1.436 48 I CB -0.037 37.911 38.000 -0.087 0.000 1.379 48 I HN 0.572 nan 8.210 nan 0.000 0.460 49 G N -0.314 107.734 108.800 -1.254 0.000 2.322 49 G HA2 0.366 4.329 3.960 0.004 0.000 0.295 49 G HA3 0.366 4.329 3.960 0.004 0.000 0.295 49 G C -2.088 172.603 174.900 -0.348 0.000 1.369 49 G CA -0.482 43.937 45.100 -1.136 0.000 0.821 49 G HN 0.095 nan 8.290 nan 0.000 0.536 50 Y N -2.173 118.077 120.300 -0.083 0.000 2.638 50 Y HA 0.882 5.434 4.550 0.004 0.000 0.339 50 Y C -1.032 174.853 175.900 -0.025 0.000 1.084 50 Y CA -1.884 56.227 58.100 0.018 0.000 1.068 50 Y CB 1.846 40.330 38.460 0.041 0.000 1.294 50 Y HN 1.056 nan 8.280 nan 0.000 0.480 51 V N 2.542 122.606 119.914 0.251 0.000 2.808 51 V HA 0.561 4.683 4.120 0.004 0.000 0.308 51 V C -1.871 174.405 176.094 0.302 0.000 1.099 51 V CA -0.841 61.589 62.300 0.216 0.000 0.920 51 V CB 1.872 33.817 31.823 0.203 0.000 1.014 51 V HN 0.788 nan 8.190 nan 0.000 0.425 52 F N 5.974 125.991 119.950 0.111 0.000 2.440 52 F HA 0.486 5.016 4.527 0.004 0.000 0.328 52 F C 0.805 176.723 175.800 0.197 0.000 1.070 52 F CA -0.725 57.368 58.000 0.156 0.000 1.011 52 F CB 1.650 40.749 39.000 0.164 0.000 1.226 52 F HN 0.747 nan 8.300 nan 0.000 0.491 53 Y N 0.394 120.494 120.300 -0.332 0.000 2.333 53 Y HA -0.066 4.486 4.550 0.004 0.000 0.290 53 Y C 2.001 177.864 175.900 -0.061 0.000 1.144 53 Y CA 1.483 59.524 58.100 -0.097 0.000 1.228 53 Y CB -2.160 36.255 38.460 -0.076 0.000 0.985 53 Y HN 0.517 nan 8.280 nan 0.000 0.542 54 T N -3.395 110.630 114.554 -0.882 0.000 3.035 54 T HA 0.283 4.635 4.350 0.004 0.000 0.268 54 T C 1.806 176.432 174.700 -0.124 0.000 1.109 54 T CA 1.012 62.800 62.100 -0.519 0.000 1.119 54 T CB -0.681 67.959 68.868 -0.379 0.000 0.900 54 T HN 0.974 nan 8.240 nan 0.000 0.503 55 G N 0.317 109.117 108.800 0.001 0.000 2.231 55 G HA2 -0.191 3.771 3.960 0.004 0.000 0.206 55 G HA3 -0.191 3.771 3.960 0.004 0.000 0.206 55 G C 0.215 175.164 174.900 0.082 0.000 0.996 55 G CA -0.125 45.007 45.100 0.054 0.000 0.645 55 G HN 0.698 nan 8.290 nan 0.000 0.498 56 T N 1.668 116.308 114.554 0.143 0.000 2.908 56 T HA 0.463 4.816 4.350 0.004 0.000 0.301 56 T C 0.248 174.995 174.700 0.079 0.000 1.019 56 T CA 1.555 63.732 62.100 0.129 0.000 1.152 56 T CB 1.449 70.431 68.868 0.190 0.000 0.966 56 T HN 0.679 nan 8.240 nan 0.000 0.540 57 T N 2.887 117.404 114.554 -0.061 0.000 2.894 57 T HA 0.629 4.982 4.350 0.004 0.000 0.309 57 T C -1.992 172.438 174.700 -0.449 0.000 1.208 57 T CA -0.747 61.185 62.100 -0.279 0.000 1.016 57 T CB 1.258 70.049 68.868 -0.129 0.000 1.192 57 T HN 0.324 nan 8.240 nan 0.000 0.491 58 L N 4.331 125.061 121.223 -0.822 0.000 2.518 58 L HA 0.809 5.152 4.340 0.004 0.000 0.257 58 L C -1.778 174.855 176.870 -0.396 0.000 0.980 58 L CA -0.969 53.578 54.840 -0.487 0.000 0.837 58 L CB 2.066 43.895 42.059 -0.384 0.000 1.410 58 L HN 0.769 nan 8.230 nan 0.000 0.410 59 L N -0.257 120.857 121.223 -0.182 0.000 2.409 59 L HA 0.631 4.973 4.340 0.004 0.000 0.255 59 L C -0.594 176.251 176.870 -0.042 0.000 1.027 59 L CA -0.639 54.031 54.840 -0.283 0.000 0.834 59 L CB 1.185 43.120 42.059 -0.206 0.000 1.426 59 L HN 0.615 nan 8.230 nan 0.000 0.411 60 D N 1.886 122.227 120.400 -0.098 0.000 2.450 60 D HA 0.166 4.808 4.640 0.004 0.000 0.247 60 D C -1.790 174.571 176.300 0.102 0.000 1.162 60 D CA -1.187 52.918 54.000 0.174 0.000 0.879 60 D CB 1.822 42.704 40.800 0.137 0.000 1.163 60 D HN 0.363 nan 8.370 nan 0.000 0.472 61 P HA -0.140 nan 4.420 nan 0.000 0.219 61 P C 1.132 178.464 177.300 0.054 0.000 1.146 61 P CA 1.078 64.221 63.100 0.072 0.000 0.808 61 P CB 0.077 31.821 31.700 0.074 0.000 0.779 62 S N -1.594 114.144 115.700 0.063 0.000 2.607 62 S HA 0.038 4.511 4.470 0.004 0.000 0.224 62 S C 1.238 175.859 174.600 0.034 0.000 0.969 62 S CA 0.451 58.680 58.200 0.048 0.000 0.927 62 S CB -1.047 62.188 63.200 0.058 0.000 0.772 62 S HN 0.126 nan 8.310 nan 0.000 0.533 63 L N 0.540 121.778 121.223 0.024 0.000 3.066 63 L HA 0.448 4.790 4.340 0.004 0.000 0.265 63 L C 0.573 177.439 176.870 -0.007 0.000 1.232 63 L CA -0.677 54.167 54.840 0.006 0.000 1.031 63 L CB 0.059 42.115 42.059 -0.006 0.000 1.379 63 L HN 0.043 nan 8.230 nan 0.000 0.563 64 R N 1.000 121.502 120.500 0.002 0.000 2.570 64 R HA 0.323 4.666 4.340 0.004 0.000 0.277 64 R C 1.259 177.554 176.300 -0.008 0.000 1.039 64 R CA 1.359 57.457 56.100 -0.005 0.000 1.065 64 R CB 0.353 30.657 30.300 0.006 0.000 0.964 64 R HN 0.333 nan 8.270 nan 0.000 0.428 65 G N 3.366 112.157 108.800 -0.015 0.000 2.241 65 G HA2 -0.309 3.653 3.960 0.004 0.000 0.244 65 G HA3 -0.309 3.653 3.960 0.004 0.000 0.244 65 G C 0.862 175.750 174.900 -0.021 0.000 0.998 65 G CA 0.431 45.522 45.100 -0.015 0.000 0.621 65 G HN 0.597 nan 8.290 nan 0.000 0.519 66 R N -0.404 120.081 120.500 -0.025 0.000 2.335 66 R HA 0.373 4.716 4.340 0.004 0.000 0.210 66 R C 0.338 176.608 176.300 -0.050 0.000 0.892 66 R CA 0.404 56.485 56.100 -0.033 0.000 1.048 66 R CB 1.104 31.389 30.300 -0.026 0.000 1.067 66 R HN 0.313 nan 8.270 nan 0.000 0.524 67 V N 1.698 121.579 119.914 -0.055 0.000 2.427 67 V HA 0.294 4.417 4.120 0.004 0.000 0.286 67 V C -0.022 176.033 176.094 -0.064 0.000 1.034 67 V CA -0.203 62.052 62.300 -0.075 0.000 0.893 67 V CB 1.765 33.534 31.823 -0.089 0.000 0.982 67 V HN 0.047 nan 8.190 nan 0.000 0.452 68 T N 6.201 120.716 114.554 -0.065 0.000 2.881 68 T HA 0.621 4.973 4.350 0.004 0.000 0.290 68 T C -0.486 174.200 174.700 -0.022 0.000 1.000 68 T CA -0.435 61.643 62.100 -0.038 0.000 0.978 68 T CB 1.492 70.341 68.868 -0.032 0.000 0.997 68 T HN 0.476 nan 8.240 nan 0.000 0.443 69 M N 3.424 123.038 119.600 0.025 0.000 2.456 69 M HA 0.593 5.076 4.480 0.004 0.000 0.324 69 M C -1.237 175.142 176.300 0.132 0.000 1.124 69 M CA -0.762 54.603 55.300 0.109 0.000 0.959 69 M CB 1.696 34.386 32.600 0.149 0.000 1.692 69 M HN 0.318 nan 8.290 nan 0.000 0.444 70 L N 2.540 123.878 121.223 0.192 0.000 2.362 70 L HA 0.798 5.140 4.340 0.004 0.000 0.271 70 L C -0.965 176.073 176.870 0.280 0.000 1.002 70 L CA -1.048 53.899 54.840 0.178 0.000 0.818 70 L CB 2.237 44.368 42.059 0.119 0.000 1.298 70 L HN 0.371 nan 8.230 nan 0.000 0.420 71 V N 1.801 121.869 119.914 0.257 0.000 2.769 71 V HA 0.514 4.637 4.120 0.004 0.000 0.312 71 V C -0.791 175.430 176.094 0.211 0.000 1.061 71 V CA -0.534 61.972 62.300 0.343 0.000 0.931 71 V CB 2.278 34.325 31.823 0.374 0.000 1.010 71 V HN 0.796 nan 8.190 nan 0.000 0.433 72 N N 1.713 120.503 118.700 0.150 0.000 2.640 72 N HA 0.148 4.891 4.740 0.004 0.000 0.262 72 N C 0.778 176.198 175.510 -0.150 0.000 1.174 72 N CA 0.281 53.340 53.050 0.015 0.000 0.791 72 N CB 1.840 40.324 38.487 -0.006 0.000 1.279 72 N HN 0.716 nan 8.380 nan 0.000 0.535 73 T N -0.688 113.800 114.554 -0.109 0.000 2.788 73 T HA -0.185 4.168 4.350 0.004 0.000 0.268 73 T C 1.845 176.396 174.700 -0.248 0.000 1.044 73 T CA 1.770 63.723 62.100 -0.244 0.000 1.139 73 T CB -0.286 68.588 68.868 0.011 0.000 0.867 73 T HN 0.428 nan 8.240 nan 0.000 0.454 74 S N 1.912 117.530 115.700 -0.137 0.000 2.402 74 S HA -0.023 4.450 4.470 0.004 0.000 0.229 74 S C 1.906 176.421 174.600 -0.143 0.000 1.021 74 S CA 0.569 58.702 58.200 -0.111 0.000 0.974 74 S CB -0.403 62.760 63.200 -0.063 0.000 0.800 74 S HN 0.587 nan 8.310 nan 0.000 0.484 75 K N 0.894 121.193 120.400 -0.169 0.000 2.367 75 K HA 0.233 4.555 4.320 0.004 0.000 0.194 75 K C -0.165 176.281 176.600 -0.257 0.000 1.027 75 K CA 0.017 56.205 56.287 -0.165 0.000 1.075 75 K CB -0.052 32.378 32.500 -0.116 0.000 0.845 75 K HN 0.298 nan 8.250 nan 0.000 0.529 76 N N 2.388 120.798 118.700 -0.483 0.000 2.738 76 N HA -0.194 4.549 4.740 0.004 0.000 0.249 76 N C -0.973 174.292 175.510 -0.409 0.000 1.047 76 N CA 1.026 53.625 53.050 -0.752 0.000 0.707 76 N CB -0.779 37.486 38.487 -0.370 0.000 0.937 76 N HN 0.449 nan 8.380 nan 0.000 0.545 77 Q N -0.438 119.191 119.800 -0.285 0.000 2.433 77 Q HA 0.745 5.088 4.340 0.004 0.000 0.279 77 Q C -0.682 175.480 176.000 0.270 0.000 1.105 77 Q CA -0.836 54.955 55.803 -0.019 0.000 0.815 77 Q CB 1.729 30.430 28.738 -0.062 0.000 1.403 77 Q HN 0.278 nan 8.270 nan 0.000 0.435 78 F N -2.106 117.924 119.950 0.134 0.000 2.613 78 F HA 0.842 5.371 4.527 0.004 0.000 0.310 78 F C -0.966 175.034 175.800 0.334 0.000 1.085 78 F CA -0.814 57.333 58.000 0.246 0.000 0.945 78 F CB 1.581 40.748 39.000 0.278 0.000 1.298 78 F HN 0.303 nan 8.300 nan 0.000 0.455 79 S N 1.743 117.692 115.700 0.415 0.000 2.599 79 S HA 0.778 5.250 4.470 0.004 0.000 0.287 79 S C -1.797 172.903 174.600 0.168 0.000 1.105 79 S CA -0.685 57.663 58.200 0.245 0.000 0.899 79 S CB 2.124 65.370 63.200 0.077 0.000 1.100 79 S HN 0.870 nan 8.310 nan 0.000 0.482 80 L N 1.961 123.014 121.223 -0.283 0.000 2.346 80 L HA 0.678 5.020 4.340 0.004 0.000 0.274 80 L C -0.961 175.695 176.870 -0.357 0.000 1.007 80 L CA -0.234 54.299 54.840 -0.513 0.000 0.818 80 L CB 1.144 42.454 42.059 -1.248 0.000 1.284 80 L HN 0.642 nan 8.230 nan 0.000 0.424 81 R N 5.005 125.363 120.500 -0.236 0.000 2.502 81 R HA 0.610 4.952 4.340 0.004 0.000 0.300 81 R C -1.769 174.427 176.300 -0.173 0.000 0.984 81 R CA -0.937 55.048 56.100 -0.191 0.000 0.882 81 R CB 2.033 32.263 30.300 -0.116 0.000 1.180 81 R HN 0.512 nan 8.270 nan 0.000 0.444 82 L N 2.580 123.694 121.223 -0.181 0.000 2.343 82 L HA 0.362 4.704 4.340 0.004 0.000 0.278 82 L C -0.196 176.613 176.870 -0.100 0.000 0.996 82 L CA -0.175 54.585 54.840 -0.132 0.000 0.831 82 L CB 1.742 43.714 42.059 -0.146 0.000 1.232 82 L HN 0.733 nan 8.230 nan 0.000 0.413 83 S N 2.073 117.731 115.700 -0.069 0.000 2.693 83 S HA 0.614 5.086 4.470 0.004 0.000 0.276 83 S C 0.309 174.886 174.600 -0.038 0.000 1.192 83 S CA -0.024 58.144 58.200 -0.054 0.000 0.994 83 S CB 1.086 64.260 63.200 -0.043 0.000 1.012 83 S HN 0.825 nan 8.310 nan 0.000 0.550 84 S N -0.487 115.195 115.700 -0.030 0.000 3.524 84 S HA -0.117 4.356 4.470 0.004 0.000 0.377 84 S C 0.355 174.949 174.600 -0.011 0.000 0.949 84 S CA 0.425 58.614 58.200 -0.018 0.000 1.264 84 S CB -2.858 60.335 63.200 -0.012 0.000 0.918 84 S HN 1.703 nan 8.310 nan 0.000 0.517 85 V N -0.553 119.352 119.914 -0.016 0.000 2.924 85 V HA 0.802 4.924 4.120 0.004 0.000 0.305 85 V C 0.758 176.859 176.094 0.011 0.000 1.073 85 V CA 0.184 62.482 62.300 -0.003 0.000 1.098 85 V CB 1.344 33.158 31.823 -0.015 0.000 1.000 85 V HN 0.804 nan 8.190 nan 0.000 0.484 86 T N -0.210 114.359 114.554 0.025 0.000 2.742 86 T HA 0.756 5.108 4.350 0.004 0.000 0.282 86 T C 1.070 175.796 174.700 0.044 0.000 1.025 86 T CA -0.256 61.862 62.100 0.030 0.000 1.020 86 T CB 1.442 70.328 68.868 0.029 0.000 1.317 86 T HN 1.324 nan 8.240 nan 0.000 0.538 87 A N 0.385 123.234 122.820 0.048 0.000 1.940 87 A HA 0.170 4.492 4.320 0.004 0.000 0.219 87 A C 2.577 180.200 177.584 0.064 0.000 1.176 87 A CA 2.238 54.312 52.037 0.061 0.000 0.631 87 A CB -1.657 17.378 19.000 0.058 0.000 0.814 87 A HN 1.418 nan 8.150 nan 0.000 0.446 88 A N -0.146 122.707 122.820 0.055 0.000 2.032 88 A HA -0.212 4.111 4.320 0.004 0.000 0.221 88 A C 1.514 179.140 177.584 0.069 0.000 1.165 88 A CA 1.777 53.847 52.037 0.056 0.000 0.645 88 A CB -0.472 18.556 19.000 0.047 0.000 0.807 88 A HN 0.533 nan 8.150 nan 0.000 0.453 89 D N -0.299 120.152 120.400 0.084 0.000 2.340 89 D HA 0.020 4.662 4.640 0.004 0.000 0.220 89 D C -0.041 176.368 176.300 0.182 0.000 1.039 89 D CA 0.366 54.446 54.000 0.134 0.000 0.866 89 D CB -0.180 40.694 40.800 0.124 0.000 0.913 89 D HN 0.237 nan 8.370 nan 0.000 0.523 90 T N 1.591 116.221 114.554 0.127 0.000 2.829 90 T HA 0.377 4.730 4.350 0.004 0.000 0.293 90 T C 0.237 175.005 174.700 0.113 0.000 0.970 90 T CA 0.062 62.240 62.100 0.131 0.000 1.168 90 T CB 0.858 69.785 68.868 0.099 0.000 0.911 90 T HN 0.137 nan 8.240 nan 0.000 0.535 91 A N 3.202 126.110 122.820 0.146 0.000 2.566 91 A HA 0.618 4.940 4.320 0.004 0.000 0.290 91 A C -0.925 176.664 177.584 0.008 0.000 1.071 91 A CA -0.800 51.229 52.037 -0.013 0.000 0.658 91 A CB 0.877 19.715 19.000 -0.271 0.000 1.285 91 A HN 0.555 nan 8.150 nan 0.000 0.427 92 V N 1.127 120.983 119.914 -0.097 0.000 2.530 92 V HA 0.351 4.474 4.120 0.004 0.000 0.282 92 V C -1.051 174.884 176.094 -0.265 0.000 1.048 92 V CA 0.286 62.497 62.300 -0.149 0.000 0.997 92 V CB 0.337 31.998 31.823 -0.270 0.000 0.987 92 V HN 0.634 nan 8.190 nan 0.000 0.477 93 Y N 4.485 124.710 120.300 -0.124 0.000 2.328 93 Y HA 0.554 5.107 4.550 0.004 0.000 0.337 93 Y C -0.311 175.661 175.900 0.120 0.000 0.966 93 Y CA -0.654 57.498 58.100 0.086 0.000 1.136 93 Y CB 1.188 39.711 38.460 0.106 0.000 1.170 93 Y HN 0.531 nan 8.280 nan 0.000 0.470 94 Y N 2.118 122.687 120.300 0.450 0.000 2.360 94 Y HA 0.494 5.046 4.550 0.004 0.000 0.337 94 Y C 0.360 176.393 175.900 0.222 0.000 1.039 94 Y CA -1.274 57.046 58.100 0.366 0.000 1.109 94 Y CB 1.009 39.741 38.460 0.454 0.000 1.201 94 Y HN 0.655 nan 8.280 nan 0.000 0.458 95 c N 0.918 119.537 118.600 0.032 0.000 2.364 95 c HA 1.010 5.583 4.570 0.004 0.000 0.356 95 c C 0.173 174.210 174.090 -0.088 0.000 1.201 95 c CA -0.742 55.323 56.329 -0.439 0.000 2.227 95 c CB 0.190 42.104 42.510 -0.992 0.000 2.387 95 c HN 1.014 nan 8.230 nan 0.000 0.546 96 A N 1.876 124.641 122.820 -0.092 0.000 2.609 96 A HA 0.840 5.163 4.320 0.004 0.000 0.291 96 A C -0.913 176.637 177.584 -0.057 0.000 1.096 96 A CA -0.771 51.134 52.037 -0.220 0.000 0.684 96 A CB 1.163 19.692 19.000 -0.785 0.000 1.282 96 A HN 0.978 nan 8.150 nan 0.000 0.412 97 R N 1.562 121.964 120.500 -0.163 0.000 2.215 97 R HA 0.307 4.649 4.340 0.004 0.000 0.336 97 R C -1.014 175.087 176.300 -0.333 0.000 0.996 97 R CA -0.426 55.501 56.100 -0.288 0.000 0.847 97 R CB 0.479 30.602 30.300 -0.294 0.000 1.127 97 R HN 0.731 nan 8.270 nan 0.000 0.465 98 N N 5.174 123.687 118.700 -0.313 0.000 2.419 98 N HA 0.107 4.849 4.740 0.004 0.000 0.277 98 N C 0.547 175.920 175.510 -0.228 0.000 1.006 98 N CA -0.254 52.669 53.050 -0.211 0.000 0.923 98 N CB 1.300 39.732 38.487 -0.092 0.000 1.140 98 N HN 0.683 nan 8.380 nan 0.000 0.488 99 L N 4.973 126.089 121.223 -0.178 0.000 2.610 99 L HA 0.068 4.411 4.340 0.004 0.000 0.232 99 L C 1.256 177.940 176.870 -0.309 0.000 1.149 99 L CA 0.221 54.981 54.840 -0.134 0.000 0.872 99 L CB -0.442 41.567 42.059 -0.084 0.000 0.992 99 L HN 0.687 nan 8.230 nan 0.000 0.447 100 I N -1.763 118.526 120.570 -0.467 0.000 4.624 100 I HA -0.389 3.784 4.170 0.004 0.000 0.049 100 I C 0.803 176.685 176.117 -0.392 0.000 0.621 100 I CA 1.396 62.281 61.300 -0.692 0.000 0.836 100 I CB -1.033 36.391 38.000 -0.961 0.000 0.765 100 I HN 0.288 nan 8.210 nan 0.000 0.159 101 A N 0.887 123.531 122.820 -0.292 0.000 2.291 101 A HA 0.675 4.998 4.320 0.004 0.000 0.311 101 A C 0.645 178.141 177.584 -0.146 0.000 1.224 101 A CA 0.684 52.605 52.037 -0.193 0.000 0.821 101 A CB 1.505 20.406 19.000 -0.165 0.000 1.172 101 A HN 1.453 nan 8.150 nan 0.000 0.494 102 G N 1.090 109.822 108.800 -0.114 0.000 2.485 102 G HA2 0.479 4.442 3.960 0.004 0.000 0.181 102 G HA3 0.479 4.442 3.960 0.004 0.000 0.181 102 G C 1.292 176.154 174.900 -0.062 0.000 0.999 102 G CA 0.801 45.854 45.100 -0.080 0.000 0.721 102 G HN 2.913 nan 8.290 nan 0.000 0.486 103 G N -0.516 108.238 108.800 -0.077 0.000 2.660 103 G HA2 0.094 4.056 3.960 0.004 0.000 0.247 103 G HA3 0.094 4.056 3.960 0.004 0.000 0.247 103 G C -0.347 174.522 174.900 -0.051 0.000 1.328 103 G CA -0.303 44.770 45.100 -0.045 0.000 0.884 103 G HN 1.115 nan 8.290 nan 0.000 0.531 104 I N 2.034 122.604 120.570 -0.001 0.000 2.306 104 I HA 0.272 4.444 4.170 0.004 0.000 0.288 104 I C 0.824 176.970 176.117 0.049 0.000 1.036 104 I CA -0.240 61.009 61.300 -0.085 0.000 1.221 104 I CB 1.271 39.153 38.000 -0.197 0.000 1.385 104 I HN 0.677 nan 8.210 nan 0.000 0.472 105 D N 5.063 125.452 120.400 -0.019 0.000 2.355 105 D HA 0.034 4.676 4.640 0.004 0.000 0.206 105 D C 0.367 176.750 176.300 0.138 0.000 1.010 105 D CA 0.403 54.449 54.000 0.076 0.000 0.875 105 D CB 0.582 41.384 40.800 0.004 0.000 0.966 105 D HN 0.201 nan 8.370 nan 0.000 0.512 106 V N 0.668 120.614 119.914 0.054 0.000 2.638 106 V HA 0.425 4.547 4.120 0.004 0.000 0.306 106 V C -1.457 174.697 176.094 0.100 0.000 1.052 106 V CA -0.853 61.523 62.300 0.127 0.000 0.885 106 V CB 2.076 33.920 31.823 0.035 0.000 0.999 106 V HN 0.038 nan 8.190 nan 0.000 0.424 107 W N 2.167 123.478 121.300 0.018 0.000 2.761 107 W HA 0.755 5.418 4.660 0.005 0.000 0.340 107 W C 0.691 177.262 176.519 0.086 0.000 1.072 107 W CA -0.375 56.989 57.345 0.033 0.000 1.215 107 W CB 1.751 31.169 29.460 -0.070 0.000 1.420 107 W HN 0.776 nan 8.180 nan 0.000 0.519 108 G N 0.802 109.810 108.800 0.347 0.000 2.516 108 G HA2 0.212 4.174 3.960 0.004 0.000 0.276 108 G HA3 0.212 4.174 3.960 0.004 0.000 0.276 108 G C 0.182 175.301 174.900 0.365 0.000 1.390 108 G CA -0.091 45.172 45.100 0.272 0.000 1.050 108 G HN 0.455 nan 8.290 nan 0.000 0.519 109 Q N -0.823 119.134 119.800 0.261 0.000 2.302 109 Q HA 0.369 4.712 4.340 0.004 0.000 0.202 109 Q C 1.057 177.191 176.000 0.224 0.000 0.936 109 Q CA 0.753 56.696 55.803 0.233 0.000 0.886 109 Q CB 0.217 29.029 28.738 0.123 0.000 0.986 109 Q HN 1.269 nan 8.270 nan 0.000 0.487 110 G N 0.256 109.133 108.800 0.128 0.000 2.784 110 G HA2 0.062 4.024 3.960 0.004 0.000 0.686 110 G HA3 0.062 4.024 3.960 0.004 0.000 0.686 110 G C -0.624 174.219 174.900 -0.094 0.000 1.156 110 G CA -0.404 44.560 45.100 -0.227 0.000 0.757 110 G HN 0.261 nan 8.290 nan 0.000 0.642 111 S N 0.721 116.398 115.700 -0.037 0.000 2.502 111 S HA 0.697 5.169 4.470 0.004 0.000 0.304 111 S C -0.314 174.302 174.600 0.026 0.000 1.097 111 S CA -0.902 57.299 58.200 0.002 0.000 1.045 111 S CB 2.253 65.472 63.200 0.032 0.000 1.019 111 S HN 1.738 nan 8.310 nan 0.000 0.481 112 L N 3.760 124.977 121.223 -0.009 0.000 2.313 112 L HA 0.583 4.926 4.340 0.004 0.000 0.282 112 L C -1.035 175.842 176.870 0.011 0.000 1.092 112 L CA -0.005 54.840 54.840 0.008 0.000 0.831 112 L CB 0.629 42.668 42.059 -0.033 0.000 1.159 112 L HN 0.601 nan 8.230 nan 0.000 0.442 113 V N 4.507 124.466 119.914 0.076 0.000 2.409 113 V HA 0.488 4.610 4.120 0.004 0.000 0.291 113 V C 0.084 176.203 176.094 0.041 0.000 1.020 113 V CA -0.493 61.816 62.300 0.014 0.000 0.848 113 V CB 1.688 33.471 31.823 -0.066 0.000 0.990 113 V HN 0.850 nan 8.190 nan 0.000 0.430 114 T N 4.393 118.943 114.554 -0.007 0.000 2.794 114 T HA 0.522 4.874 4.350 0.004 0.000 0.280 114 T C -0.295 174.427 174.700 0.038 0.000 0.987 114 T CA -0.359 61.753 62.100 0.020 0.000 0.993 114 T CB 1.641 70.485 68.868 -0.040 0.000 0.939 114 T HN 0.329 nan 8.240 nan 0.000 0.449 115 V N 3.398 123.355 119.914 0.071 0.000 2.350 115 V HA 0.714 4.836 4.120 0.004 0.000 0.276 115 V C 0.090 176.247 176.094 0.105 0.000 1.028 115 V CA -0.264 62.077 62.300 0.067 0.000 0.860 115 V CB 1.108 32.965 31.823 0.055 0.000 0.990 115 V HN 0.940 nan 8.190 nan 0.000 0.453 116 S N 2.946 118.718 115.700 0.120 0.000 2.547 116 S HA 0.378 4.850 4.470 0.004 0.000 0.270 116 S C 0.677 175.345 174.600 0.114 0.000 1.150 116 S CA -0.234 58.058 58.200 0.155 0.000 0.850 116 S CB 2.310 65.698 63.200 0.313 0.000 1.118 116 S HN 0.543 nan 8.310 nan 0.000 0.461 117 S N 1.517 117.262 115.700 0.075 0.000 2.496 117 S HA 0.294 4.766 4.470 0.004 0.000 0.224 117 S C 0.918 175.542 174.600 0.039 0.000 0.996 117 S CA 0.487 58.714 58.200 0.045 0.000 0.927 117 S CB -0.231 62.980 63.200 0.019 0.000 0.774 117 S HN 0.941 nan 8.310 nan 0.000 0.524 118 A N 1.804 124.643 122.820 0.031 0.000 2.407 118 A HA 0.511 4.833 4.320 0.004 0.000 0.248 118 A C 0.546 178.188 177.584 0.098 0.000 1.082 118 A CA -0.258 51.751 52.037 -0.046 0.000 0.785 118 A CB 0.266 19.046 19.000 -0.366 0.000 1.020 118 A HN 0.267 nan 8.150 nan 0.000 0.489 119 S N 0.715 116.461 115.700 0.076 0.000 2.601 119 S HA 0.478 4.950 4.470 0.004 0.000 0.271 119 S C 0.676 175.438 174.600 0.270 0.000 1.305 119 S CA 0.030 58.314 58.200 0.140 0.000 1.022 119 S CB 0.133 63.380 63.200 0.079 0.000 0.940 119 S HN 1.251 nan 8.310 nan 0.000 0.525 120 T N 1.592 116.303 114.554 0.262 0.000 2.903 120 T HA 0.294 4.646 4.350 0.004 0.000 0.314 120 T C -0.268 174.598 174.700 0.277 0.000 1.078 120 T CA -0.457 61.833 62.100 0.317 0.000 1.114 120 T CB 0.302 69.282 68.868 0.186 0.000 0.987 120 T HN 0.696 nan 8.240 nan 0.000 0.548 121 K N 0.861 121.467 120.400 0.345 0.000 2.565 121 K HA 0.521 4.843 4.320 0.004 0.000 0.249 121 K C 0.203 176.949 176.600 0.245 0.000 0.958 121 K CA -0.751 55.681 56.287 0.242 0.000 0.806 121 K CB 1.554 34.173 32.500 0.198 0.000 1.194 121 K HN 0.925 nan 8.250 nan 0.000 0.434 122 G N 3.673 112.582 108.800 0.182 0.000 2.606 122 G HA2 0.310 4.272 3.960 0.004 0.000 0.252 122 G HA3 0.310 4.272 3.960 0.004 0.000 0.252 122 G C -2.408 172.490 174.900 -0.005 0.000 1.206 122 G CA -0.979 44.188 45.100 0.110 0.000 0.861 122 G HN 0.454 nan 8.290 nan 0.000 0.561 123 P HA 0.236 nan 4.420 nan 0.000 0.277 123 P C -0.457 176.797 177.300 -0.077 0.000 1.240 123 P CA -0.381 62.693 63.100 -0.045 0.000 0.798 123 P CB 1.457 33.069 31.700 -0.147 0.000 0.979 124 S N 0.618 116.267 115.700 -0.085 0.000 2.499 124 S HA 0.342 4.815 4.470 0.004 0.000 0.279 124 S C 0.101 174.422 174.600 -0.465 0.000 1.219 124 S CA -0.598 57.431 58.200 -0.285 0.000 1.062 124 S CB 0.633 63.680 63.200 -0.256 0.000 0.978 124 S HN 0.223 nan 8.310 nan 0.000 0.489 125 V N 4.342 123.914 119.914 -0.570 0.000 2.398 125 V HA 0.506 4.628 4.120 0.004 0.000 0.286 125 V C -0.955 174.769 176.094 -0.618 0.000 1.026 125 V CA -0.539 61.502 62.300 -0.432 0.000 0.868 125 V CB 0.503 32.178 31.823 -0.247 0.000 0.982 125 V HN 0.725 nan 8.190 nan 0.000 0.443 126 F N 6.032 125.990 119.950 0.013 0.000 2.508 126 F HA 0.626 5.155 4.527 0.004 0.000 0.325 126 F C -2.071 173.748 175.800 0.032 0.000 1.090 126 F CA -2.787 55.225 58.000 0.020 0.000 0.945 126 F CB 1.959 40.972 39.000 0.021 0.000 1.156 126 F HN 0.292 nan 8.300 nan 0.000 0.463 127 P HA 0.250 nan 4.420 nan 0.000 0.279 127 P C -0.994 176.401 177.300 0.157 0.000 1.239 127 P CA -0.167 63.032 63.100 0.167 0.000 0.789 127 P CB 1.428 33.212 31.700 0.141 0.000 0.933 128 L N 2.302 123.613 121.223 0.147 0.000 2.356 128 L HA 0.447 4.789 4.340 0.004 0.000 0.264 128 L C 0.740 177.659 176.870 0.081 0.000 1.029 128 L CA -0.890 54.009 54.840 0.098 0.000 0.897 128 L CB 0.997 43.109 42.059 0.087 0.000 1.256 128 L HN 0.390 nan 8.230 nan 0.000 0.444 129 A N 5.325 128.185 122.820 0.067 0.000 2.462 129 A HA 0.521 4.843 4.320 0.004 0.000 0.243 129 A C -1.729 175.869 177.584 0.022 0.000 1.076 129 A CA -0.837 51.233 52.037 0.054 0.000 0.773 129 A CB -0.349 18.681 19.000 0.051 0.000 1.010 129 A HN 0.479 nan 8.150 nan 0.000 0.493 140 A N 0.708 123.490 122.820 -0.063 0.000 2.413 140 A HA 1.020 5.343 4.320 0.004 0.000 0.307 140 A C -0.187 177.332 177.584 -0.107 0.000 1.087 140 A CA -0.633 51.363 52.037 -0.068 0.000 0.750 140 A CB 1.470 20.432 19.000 -0.064 0.000 1.296 140 A HN 1.906 nan 8.150 nan 0.000 0.423 141 A N 0.923 123.687 122.820 -0.093 0.000 2.304 141 A HA 0.722 5.044 4.320 0.004 0.000 0.323 141 A C -0.498 177.012 177.584 -0.124 0.000 1.195 141 A CA -0.402 51.566 52.037 -0.115 0.000 0.826 141 A CB 0.141 19.102 19.000 -0.064 0.000 1.184 141 A HN 1.762 nan 8.150 nan 0.000 0.496 142 L N 0.362 121.470 121.223 -0.191 0.000 2.309 142 L HA 1.100 5.443 4.340 0.004 0.000 0.261 142 L C 0.162 176.984 176.870 -0.080 0.000 1.021 142 L CA -0.297 54.468 54.840 -0.124 0.000 0.823 142 L CB 1.660 43.618 42.059 -0.168 0.000 1.366 142 L HN 0.996 nan 8.230 nan 0.000 0.423 143 G N -1.363 107.508 108.800 0.118 0.000 2.554 143 G HA2 0.581 4.543 3.960 0.004 0.000 0.306 143 G HA3 0.581 4.543 3.960 0.004 0.000 0.306 143 G C -2.031 173.103 174.900 0.390 0.000 1.320 143 G CA -0.525 44.764 45.100 0.314 0.000 0.800 143 G HN 0.792 nan 8.290 nan 0.000 0.481 144 c N -0.402 118.407 118.600 0.348 0.000 2.547 144 c HA 0.677 5.249 4.570 0.004 0.000 0.313 144 c C -0.479 173.699 174.090 0.148 0.000 1.191 144 c CA -0.569 55.869 56.329 0.181 0.000 1.474 144 c CB 0.724 43.250 42.510 0.026 0.000 2.081 144 c HN 0.787 nan 8.230 nan 0.000 0.476 145 L N 4.777 126.088 121.223 0.147 0.000 2.257 145 L HA 0.650 4.992 4.340 0.004 0.000 0.290 145 L C -0.559 176.395 176.870 0.141 0.000 1.044 145 L CA 0.286 55.222 54.840 0.161 0.000 0.810 145 L CB 0.900 43.089 42.059 0.218 0.000 1.193 145 L HN 0.506 nan 8.230 nan 0.000 0.425 146 V N 5.867 125.855 119.914 0.123 0.000 2.304 146 V HA 0.433 4.556 4.120 0.004 0.000 0.269 146 V C 0.275 176.504 176.094 0.226 0.000 1.036 146 V CA -0.641 61.713 62.300 0.090 0.000 0.840 146 V CB 0.571 32.407 31.823 0.022 0.000 1.036 146 V HN 0.600 nan 8.190 nan 0.000 0.466 147 K N 2.812 123.332 120.400 0.201 0.000 2.159 147 K HA 0.309 4.632 4.320 0.004 0.000 0.266 147 K C -0.262 176.465 176.600 0.211 0.000 0.975 147 K CA -0.355 56.068 56.287 0.227 0.000 0.865 147 K CB 1.208 33.886 32.500 0.297 0.000 1.087 147 K HN 0.712 nan 8.250 nan 0.000 0.446 148 D N 2.304 122.785 120.400 0.136 0.000 2.927 148 D HA -0.248 4.394 4.640 0.004 0.000 0.236 148 D C -0.641 175.738 176.300 0.131 0.000 1.163 148 D CA 1.077 55.121 54.000 0.074 0.000 0.801 148 D CB -1.437 39.411 40.800 0.079 0.000 0.975 148 D HN 0.466 nan 8.370 nan 0.000 0.413 149 Y N -1.400 118.948 120.300 0.079 0.000 2.602 149 Y HA 0.816 5.368 4.550 0.004 0.000 0.342 149 Y C -0.972 175.095 175.900 0.279 0.000 1.029 149 Y CA -1.806 56.302 58.100 0.012 0.000 1.080 149 Y CB 1.597 39.861 38.460 -0.327 0.000 1.284 149 Y HN -0.015 nan 8.280 nan 0.000 0.485 150 F N 3.287 123.429 119.950 0.320 0.000 2.635 150 F HA 0.666 5.195 4.527 0.004 0.000 0.314 150 F C -3.018 173.046 175.800 0.439 0.000 1.119 150 F CA -2.174 56.042 58.000 0.360 0.000 1.000 150 F CB 2.384 41.505 39.000 0.202 0.000 1.278 150 F HN 0.451 nan 8.300 nan 0.000 0.446 151 P HA 0.214 nan 4.420 nan 0.000 0.317 151 P C -0.872 176.373 177.300 -0.092 0.000 1.307 151 P CA -0.189 62.422 63.100 -0.815 0.000 0.749 151 P CB 1.002 32.153 31.700 -0.917 0.000 1.377 152 E N 0.120 120.121 120.200 -0.330 0.000 2.409 152 E HA 0.187 4.540 4.350 0.004 0.000 0.257 152 E C -1.751 174.786 176.600 -0.105 0.000 1.150 152 E CA -0.943 55.346 56.400 -0.186 0.000 0.942 152 E CB -0.326 29.125 29.700 -0.413 0.000 0.979 152 E HN 0.445 nan 8.360 nan 0.000 0.447 153 P HA 0.316 nan 4.420 nan 0.000 0.292 153 P C -1.016 176.271 177.300 -0.022 0.000 1.304 153 P CA -0.562 62.518 63.100 -0.033 0.000 0.848 153 P CB 1.486 33.157 31.700 -0.048 0.000 1.260 154 V N -0.754 119.094 119.914 -0.110 0.000 2.735 154 V HA 0.475 4.598 4.120 0.004 0.000 0.310 154 V C -0.690 175.340 176.094 -0.106 0.000 1.061 154 V CA -0.378 61.811 62.300 -0.186 0.000 0.913 154 V CB 2.046 33.519 31.823 -0.584 0.000 1.005 154 V HN 0.583 nan 8.190 nan 0.000 0.428 155 T N 5.439 119.940 114.554 -0.087 0.000 2.795 155 T HA 0.631 4.984 4.350 0.004 0.000 0.282 155 T C -0.699 173.959 174.700 -0.071 0.000 0.980 155 T CA -0.271 61.796 62.100 -0.055 0.000 1.012 155 T CB 1.331 70.171 68.868 -0.045 0.000 0.936 155 T HN 0.542 nan 8.240 nan 0.000 0.457 156 V N 3.746 123.634 119.914 -0.044 0.000 2.444 156 V HA 0.652 4.775 4.120 0.004 0.000 0.294 156 V C 0.038 176.102 176.094 -0.050 0.000 1.022 156 V CA -0.855 61.394 62.300 -0.085 0.000 0.850 156 V CB 1.574 33.367 31.823 -0.051 0.000 0.992 156 V HN 1.059 nan 8.190 nan 0.000 0.426 157 S N 2.652 118.281 115.700 -0.117 0.000 2.638 157 S HA 0.824 5.296 4.470 0.004 0.000 0.302 157 S C -1.564 172.948 174.600 -0.148 0.000 1.096 157 S CA -0.831 57.358 58.200 -0.018 0.000 0.953 157 S CB 1.854 65.060 63.200 0.010 0.000 1.107 157 S HN 0.529 nan 8.310 nan 0.000 0.503 158 W N 0.809 122.137 121.300 0.048 0.000 2.600 158 W HA 0.543 5.205 4.660 0.004 0.000 0.325 158 W C -0.301 176.256 176.519 0.063 0.000 1.034 158 W CA -0.169 57.218 57.345 0.069 0.000 1.226 158 W CB 0.862 30.378 29.460 0.094 0.000 1.379 158 W HN 0.830 nan 8.180 nan 0.000 0.466 159 N N 2.043 120.887 118.700 0.240 0.000 2.727 159 N HA -0.224 4.518 4.740 0.004 0.000 0.251 159 N C 0.106 175.668 175.510 0.086 0.000 1.040 159 N CA 1.448 54.587 53.050 0.149 0.000 0.712 159 N CB -1.715 36.876 38.487 0.173 0.000 0.912 159 N HN 0.505 nan 8.380 nan 0.000 0.545 160 S N -2.051 113.675 115.700 0.043 0.000 3.521 160 S HA -0.147 4.326 4.470 0.004 0.000 0.362 160 S C 1.441 176.065 174.600 0.041 0.000 1.044 160 S CA 1.954 60.167 58.200 0.022 0.000 1.091 160 S CB -1.497 61.709 63.200 0.011 0.000 0.908 160 S HN 1.642 nan 8.310 nan 0.000 0.473 161 G N -0.668 108.174 108.800 0.071 0.000 2.195 161 G HA2 -0.176 3.786 3.960 0.004 0.000 0.246 161 G HA3 -0.176 3.786 3.960 0.004 0.000 0.246 161 G C 0.889 175.839 174.900 0.084 0.000 0.984 161 G CA 0.869 46.015 45.100 0.076 0.000 0.633 161 G HN 1.613 nan 8.290 nan 0.000 0.525 162 A N -0.528 122.344 122.820 0.088 0.000 1.969 162 A HA 0.497 4.819 4.320 0.004 0.000 0.218 162 A C 1.315 178.958 177.584 0.098 0.000 1.169 162 A CA 1.425 53.508 52.037 0.078 0.000 0.635 162 A CB 0.040 19.081 19.000 0.067 0.000 0.810 162 A HN 1.065 nan 8.150 nan 0.000 0.445 163 L N 0.950 122.262 121.223 0.148 0.000 2.272 163 L HA 0.332 4.675 4.340 0.004 0.000 0.289 163 L C 0.873 177.823 176.870 0.134 0.000 1.032 163 L CA 0.214 55.141 54.840 0.146 0.000 0.810 163 L CB 1.654 43.840 42.059 0.211 0.000 1.205 163 L HN 0.431 nan 8.230 nan 0.000 0.422 164 T N -2.488 112.115 114.554 0.080 0.000 2.964 164 T HA 0.067 4.420 4.350 0.004 0.000 0.250 164 T C 0.648 175.364 174.700 0.027 0.000 0.982 164 T CA 0.083 62.222 62.100 0.064 0.000 0.959 164 T CB 0.078 68.977 68.868 0.052 0.000 1.141 164 T HN 0.543 nan 8.240 nan 0.000 0.494 165 S N 1.905 117.614 115.700 0.016 0.000 2.466 165 S HA 0.483 4.955 4.470 0.004 0.000 0.286 165 S C 1.418 175.998 174.600 -0.034 0.000 1.221 165 S CA -0.048 58.149 58.200 -0.005 0.000 1.091 165 S CB -0.143 63.058 63.200 0.002 0.000 0.956 165 S HN 1.319 nan 8.310 nan 0.000 0.501 166 G N 1.749 110.527 108.800 -0.037 0.000 2.182 166 G HA2 -0.207 3.756 3.960 0.004 0.000 0.248 166 G HA3 -0.207 3.756 3.960 0.004 0.000 0.248 166 G C -0.109 174.749 174.900 -0.070 0.000 1.042 166 G CA -0.124 44.944 45.100 -0.053 0.000 0.775 166 G HN 0.925 nan 8.290 nan 0.000 0.501 167 V N 0.351 120.240 119.914 -0.042 0.000 2.439 167 V HA 0.592 4.715 4.120 0.004 0.000 0.282 167 V C 0.340 176.488 176.094 0.091 0.000 1.039 167 V CA -0.385 61.906 62.300 -0.016 0.000 0.913 167 V CB 1.751 33.605 31.823 0.052 0.000 0.983 167 V HN 0.472 nan 8.190 nan 0.000 0.460 168 H N 2.427 121.514 119.070 0.027 0.000 3.078 168 H HA 0.400 4.958 4.556 0.003 0.000 0.319 168 H C -0.749 174.651 175.328 0.120 0.000 0.995 168 H CA -0.537 55.510 56.048 -0.002 0.000 1.417 168 H CB 1.153 30.873 29.762 -0.071 0.000 1.598 168 H HN 0.666 nan 8.280 nan 0.000 0.515 169 T N 5.835 120.589 114.554 0.332 0.000 2.743 169 T HA 0.171 4.523 4.350 0.004 0.000 0.293 169 T C -0.237 174.586 174.700 0.206 0.000 0.945 169 T CA -0.259 62.012 62.100 0.286 0.000 1.030 169 T CB 0.059 69.060 68.868 0.221 0.000 0.912 169 T HN 0.239 nan 8.240 nan 0.000 0.483 170 F N 3.496 123.454 119.950 0.014 0.000 2.370 170 F HA 0.402 4.930 4.527 0.002 0.000 0.324 170 F C -1.660 174.185 175.800 0.074 0.000 1.116 170 F CA -2.319 55.672 58.000 -0.014 0.000 1.123 170 F CB 0.044 38.980 39.000 -0.106 0.000 1.238 170 F HN 0.351 nan 8.300 nan 0.000 0.536 171 P HA 0.150 nan 4.420 nan 0.000 0.265 171 P C -0.935 176.491 177.300 0.210 0.000 1.193 171 P CA -0.154 63.058 63.100 0.186 0.000 0.765 171 P CB 0.394 32.186 31.700 0.154 0.000 0.823 172 A N 3.102 126.045 122.820 0.205 0.000 2.406 172 A HA 0.301 4.623 4.320 0.004 0.000 0.243 172 A C -0.047 177.675 177.584 0.229 0.000 1.082 172 A CA -0.216 51.967 52.037 0.242 0.000 0.786 172 A CB 0.209 19.382 19.000 0.288 0.000 1.029 172 A HN 0.450 nan 8.150 nan 0.000 0.495 173 V N 2.476 122.502 119.914 0.188 0.000 2.483 173 V HA 0.531 4.654 4.120 0.004 0.000 0.295 173 V C -0.703 175.423 176.094 0.053 0.000 1.035 173 V CA -0.783 61.585 62.300 0.113 0.000 0.896 173 V CB 1.408 33.264 31.823 0.055 0.000 0.986 173 V HN 0.878 nan 8.190 nan 0.000 0.447 174 L N 6.835 128.031 121.223 -0.045 0.000 2.257 174 L HA 0.504 4.847 4.340 0.004 0.000 0.290 174 L C 0.118 176.869 176.870 -0.198 0.000 1.044 174 L CA 0.429 55.074 54.840 -0.325 0.000 0.810 174 L CB 1.142 43.001 42.059 -0.333 0.000 1.193 174 L HN 0.784 nan 8.230 nan 0.000 0.425 175 Q N 2.559 122.229 119.800 -0.218 0.000 2.256 175 Q HA 0.296 4.639 4.340 0.004 0.000 0.232 175 Q C 1.207 177.128 176.000 -0.132 0.000 0.965 175 Q CA -0.305 55.418 55.803 -0.132 0.000 0.908 175 Q CB 1.096 29.770 28.738 -0.107 0.000 1.209 175 Q HN 0.748 nan 8.270 nan 0.000 0.489 176 S N 0.528 116.174 115.700 -0.090 0.000 2.420 176 S HA -0.199 4.274 4.470 0.004 0.000 0.237 176 S C 1.778 176.322 174.600 -0.093 0.000 1.023 176 S CA 1.570 59.722 58.200 -0.081 0.000 0.991 176 S CB -0.298 62.867 63.200 -0.058 0.000 0.792 176 S HN 0.769 nan 8.310 nan 0.000 0.488 177 S N 0.603 116.245 115.700 -0.097 0.000 2.500 177 S HA 0.148 4.621 4.470 0.004 0.000 0.239 177 S C 1.690 176.202 174.600 -0.147 0.000 0.989 177 S CA 0.895 59.034 58.200 -0.102 0.000 0.951 177 S CB -0.608 62.541 63.200 -0.085 0.000 0.759 177 S HN 0.857 nan 8.310 nan 0.000 0.523 178 G N 0.318 109.007 108.800 -0.185 0.000 2.176 178 G HA2 -0.210 3.753 3.960 0.004 0.000 0.253 178 G HA3 -0.210 3.753 3.960 0.004 0.000 0.253 178 G C -0.102 174.623 174.900 -0.292 0.000 0.979 178 G CA 0.263 45.213 45.100 -0.250 0.000 0.641 178 G HN 0.533 nan 8.290 nan 0.000 0.530 179 L N -0.417 120.664 121.223 -0.237 0.000 2.334 179 L HA 0.732 5.075 4.340 0.004 0.000 0.270 179 L C 0.360 177.025 176.870 -0.341 0.000 1.018 179 L CA -1.551 53.187 54.840 -0.170 0.000 0.811 179 L CB 1.059 43.073 42.059 -0.075 0.000 1.271 179 L HN 0.074 nan 8.230 nan 0.000 0.443 180 Y N -0.279 119.822 120.300 -0.331 0.000 2.376 180 Y HA 0.475 5.027 4.550 0.003 0.000 0.325 180 Y C 0.285 175.866 175.900 -0.532 0.000 1.199 180 Y CA -0.282 57.509 58.100 -0.514 0.000 1.206 180 Y CB 1.920 39.848 38.460 -0.887 0.000 1.229 180 Y HN 0.426 nan 8.280 nan 0.000 0.480 181 S N 2.192 117.863 115.700 -0.047 0.000 2.549 181 S HA 0.780 5.252 4.470 0.004 0.000 0.280 181 S C -1.538 173.200 174.600 0.229 0.000 1.109 181 S CA -0.761 57.516 58.200 0.128 0.000 0.905 181 S CB 1.678 64.936 63.200 0.097 0.000 1.081 181 S HN 0.516 nan 8.310 nan 0.000 0.477 182 L N -0.744 120.660 121.223 0.303 0.000 2.397 182 L HA 0.995 5.338 4.340 0.004 0.000 0.251 182 L C -0.679 176.293 176.870 0.171 0.000 1.064 182 L CA -0.567 54.413 54.840 0.233 0.000 0.859 182 L CB 1.359 43.580 42.059 0.270 0.000 1.468 182 L HN 0.479 nan 8.230 nan 0.000 0.411 183 S N -0.264 115.525 115.700 0.147 0.000 2.536 183 S HA 0.784 5.256 4.470 0.004 0.000 0.287 183 S C -1.079 173.647 174.600 0.210 0.000 1.101 183 S CA -0.603 57.668 58.200 0.118 0.000 0.950 183 S CB 1.674 64.865 63.200 -0.015 0.000 1.056 183 S HN 0.862 nan 8.310 nan 0.000 0.481 184 S N 1.580 117.430 115.700 0.251 0.000 2.502 184 S HA 0.790 5.263 4.470 0.004 0.000 0.304 184 S C -1.111 173.715 174.600 0.377 0.000 1.097 184 S CA -0.550 57.868 58.200 0.365 0.000 1.045 184 S CB 1.247 64.705 63.200 0.430 0.000 1.019 184 S HN 0.650 nan 8.310 nan 0.000 0.481 185 V N 5.083 125.164 119.914 0.278 0.000 2.876 185 V HA 0.885 5.008 4.120 0.004 0.000 0.312 185 V C -1.164 174.867 176.094 -0.105 0.000 1.085 185 V CA -0.453 61.901 62.300 0.089 0.000 0.945 185 V CB 1.985 33.858 31.823 0.083 0.000 1.017 185 V HN 0.762 nan 8.190 nan 0.000 0.428 186 V N 5.182 124.858 119.914 -0.396 0.000 2.656 186 V HA 0.661 4.783 4.120 0.004 0.000 0.307 186 V C -0.030 175.853 176.094 -0.353 0.000 1.051 186 V CA -0.039 61.974 62.300 -0.478 0.000 0.893 186 V CB 2.569 33.795 31.823 -0.995 0.000 0.999 186 V HN 1.057 nan 8.190 nan 0.000 0.426 187 T N 6.466 120.887 114.554 -0.221 0.000 2.743 187 T HA 0.563 4.915 4.350 0.004 0.000 0.293 187 T C -0.314 174.276 174.700 -0.183 0.000 0.945 187 T CA -0.146 61.856 62.100 -0.164 0.000 1.030 187 T CB 0.959 69.778 68.868 -0.081 0.000 0.912 187 T HN 0.958 nan 8.240 nan 0.000 0.483 188 V N 2.175 121.969 119.914 -0.200 0.000 2.864 188 V HA 0.742 4.864 4.120 0.004 0.000 0.314 188 V C -2.991 173.059 176.094 -0.074 0.000 1.073 188 V CA -3.462 58.741 62.300 -0.161 0.000 0.956 188 V CB 1.512 33.151 31.823 -0.307 0.000 1.023 188 V HN 0.450 nan 8.190 nan 0.000 0.435 189 P HA 0.235 nan 4.420 nan 0.000 0.267 189 P C 0.698 178.006 177.300 0.014 0.000 1.205 189 P CA 0.272 63.373 63.100 0.002 0.000 0.765 189 P CB 0.875 32.587 31.700 0.019 0.000 0.828 190 S N 1.272 116.976 115.700 0.007 0.000 2.447 190 S HA -0.133 4.339 4.470 0.004 0.000 0.233 190 S C 1.782 176.400 174.600 0.030 0.000 1.006 190 S CA 1.521 59.729 58.200 0.013 0.000 0.957 190 S CB -0.698 62.504 63.200 0.004 0.000 0.773 190 S HN 0.598 nan 8.310 nan 0.000 0.507 191 S N 2.114 117.832 115.700 0.030 0.000 2.400 191 S HA -0.089 4.384 4.470 0.004 0.000 0.232 191 S C 1.811 176.440 174.600 0.049 0.000 1.025 191 S CA 1.270 59.490 58.200 0.033 0.000 0.993 191 S CB -0.529 62.687 63.200 0.026 0.000 0.808 191 S HN 0.468 nan 8.310 nan 0.000 0.478 192 S N 1.492 117.237 115.700 0.074 0.000 2.489 192 S HA 0.215 4.687 4.470 0.004 0.000 0.228 192 S C 0.514 175.199 174.600 0.141 0.000 0.995 192 S CA 0.100 58.364 58.200 0.108 0.000 0.934 192 S CB -0.412 62.891 63.200 0.171 0.000 0.771 192 S HN 0.260 nan 8.310 nan 0.000 0.522 193 L N 2.497 123.801 121.223 0.136 0.000 2.679 193 L HA 0.264 4.606 4.340 0.004 0.000 0.241 193 L C 1.354 178.281 176.870 0.095 0.000 1.441 193 L CA 0.456 55.383 54.840 0.144 0.000 1.181 193 L CB -1.056 41.058 42.059 0.092 0.000 1.451 193 L HN 0.368 nan 8.230 nan 0.000 0.446 194 G N -1.595 107.252 108.800 0.079 0.000 3.859 194 G HA2 -0.197 3.765 3.960 0.004 0.000 0.198 194 G HA3 -0.197 3.765 3.960 0.004 0.000 0.198 194 G C 0.977 175.888 174.900 0.019 0.000 0.972 194 G CA 0.229 45.355 45.100 0.044 0.000 0.882 194 G HN 0.300 nan 8.290 nan 0.000 0.364 195 T N -0.189 114.374 114.554 0.016 0.000 3.014 195 T HA 0.291 4.643 4.350 0.004 0.000 0.263 195 T C 0.984 175.656 174.700 -0.046 0.000 1.078 195 T CA 0.933 63.029 62.100 -0.007 0.000 1.135 195 T CB 0.411 69.282 68.868 0.004 0.000 0.895 195 T HN 0.267 nan 8.240 nan 0.000 0.480 196 Q N 1.283 121.031 119.800 -0.086 0.000 2.345 196 Q HA 0.453 4.796 4.340 0.004 0.000 0.268 196 Q C -1.065 174.672 176.000 -0.439 0.000 1.054 196 Q CA -0.150 55.503 55.803 -0.249 0.000 0.835 196 Q CB 2.191 30.752 28.738 -0.294 0.000 1.339 196 Q HN 0.195 nan 8.270 nan 0.000 0.447 197 T N 2.615 116.895 114.554 -0.458 0.000 2.875 197 T HA 0.511 4.863 4.350 0.004 0.000 0.284 197 T C -0.966 173.383 174.700 -0.585 0.000 0.995 197 T CA -0.164 61.710 62.100 -0.377 0.000 1.060 197 T CB 0.296 69.077 68.868 -0.145 0.000 0.967 197 T HN 0.245 nan 8.240 nan 0.000 0.476 198 Y N 1.942 122.331 120.300 0.150 0.000 2.338 198 Y HA 0.548 5.102 4.550 0.005 0.000 0.328 198 Y C -0.054 176.030 175.900 0.307 0.000 0.965 198 Y CA -1.130 57.138 58.100 0.280 0.000 1.208 198 Y CB 0.787 39.406 38.460 0.265 0.000 1.132 198 Y HN 0.456 nan 8.280 nan 0.000 0.469 199 I N 4.146 124.939 120.570 0.372 0.000 2.406 199 I HA 0.380 4.553 4.170 0.004 0.000 0.290 199 I C -0.426 175.575 176.117 -0.193 0.000 0.999 199 I CA -0.908 60.452 61.300 0.100 0.000 1.124 199 I CB 1.120 39.139 38.000 0.032 0.000 1.289 199 I HN 0.655 nan 8.210 nan 0.000 0.441 200 c N 3.164 121.397 118.600 -0.613 0.000 2.350 200 c HA 0.590 5.163 4.570 0.004 0.000 0.348 200 c C -0.218 173.577 174.090 -0.492 0.000 1.260 200 c CA -0.826 54.873 56.329 -1.049 0.000 1.966 200 c CB -0.376 41.279 42.510 -1.426 0.000 2.380 200 c HN 0.788 nan 8.230 nan 0.000 0.535 201 N N 1.940 120.401 118.700 -0.399 0.000 2.476 201 N HA 0.570 5.313 4.740 0.004 0.000 0.257 201 N C -1.058 174.324 175.510 -0.213 0.000 0.970 201 N CA -0.443 52.472 53.050 -0.224 0.000 0.938 201 N CB 1.797 40.197 38.487 -0.145 0.000 1.144 201 N HN 0.643 nan 8.380 nan 0.000 0.500 202 V N 2.131 121.935 119.914 -0.182 0.000 2.417 202 V HA 0.426 4.548 4.120 0.004 0.000 0.291 202 V C -0.397 175.625 176.094 -0.119 0.000 1.024 202 V CA -0.754 61.448 62.300 -0.165 0.000 0.861 202 V CB 1.337 33.052 31.823 -0.181 0.000 0.985 202 V HN 0.696 nan 8.190 nan 0.000 0.436 203 N N 2.319 120.958 118.700 -0.100 0.000 2.448 203 N HA 0.284 5.026 4.740 0.004 0.000 0.279 203 N C -0.881 174.605 175.510 -0.040 0.000 1.025 203 N CA -0.491 52.520 53.050 -0.066 0.000 0.898 203 N CB 1.105 39.553 38.487 -0.064 0.000 1.303 203 N HN 0.802 nan 8.380 nan 0.000 0.495 204 H N 3.813 122.797 119.070 -0.143 0.000 2.697 204 H HA 0.239 4.797 4.556 0.004 0.000 0.270 204 H C 0.245 175.514 175.328 -0.098 0.000 1.188 204 H CA -0.308 55.648 56.048 -0.155 0.000 1.322 204 H CB 0.787 30.449 29.762 -0.167 0.000 1.405 204 H HN 0.597 nan 8.280 nan 0.000 0.502 205 K N 3.000 123.263 120.400 -0.228 0.000 2.103 205 K HA -0.093 4.229 4.320 0.004 0.000 0.207 205 K C -0.989 175.433 176.600 -0.296 0.000 1.048 205 K CA 1.367 57.528 56.287 -0.209 0.000 0.930 205 K CB -0.457 31.952 32.500 -0.152 0.000 0.716 205 K HN 0.475 nan 8.250 nan 0.000 0.444 206 P HA -0.148 nan 4.420 nan 0.000 0.218 206 P C 0.861 178.016 177.300 -0.242 0.000 1.148 206 P CA 1.463 64.341 63.100 -0.371 0.000 0.822 206 P CB 0.124 31.566 31.700 -0.430 0.000 0.784 207 S N -2.995 112.551 115.700 -0.256 0.000 2.554 207 S HA 0.111 4.583 4.470 0.004 0.000 0.226 207 S C 0.416 175.007 174.600 -0.015 0.000 0.980 207 S CA -0.460 57.731 58.200 -0.014 0.000 0.939 207 S CB -1.004 62.308 63.200 0.188 0.000 0.832 207 S HN 0.038 nan 8.310 nan 0.000 0.486 208 N N 1.627 120.287 118.700 -0.067 0.000 2.714 208 N HA -0.115 4.627 4.740 0.004 0.000 0.253 208 N C -1.127 174.374 175.510 -0.014 0.000 1.024 208 N CA 1.302 54.325 53.050 -0.045 0.000 0.726 208 N CB -1.888 36.578 38.487 -0.036 0.000 0.908 208 N HN 0.534 nan 8.380 nan 0.000 0.542 209 T N 0.924 115.483 114.554 0.008 0.000 2.792 209 T HA 0.457 4.809 4.350 0.004 0.000 0.280 209 T C 0.300 174.994 174.700 -0.009 0.000 0.990 209 T CA -0.636 61.472 62.100 0.014 0.000 0.960 209 T CB 2.235 71.133 68.868 0.050 0.000 0.939 209 T HN 0.043 nan 8.240 nan 0.000 0.439 210 K N 2.150 122.532 120.400 -0.031 0.000 2.345 210 K HA 0.713 5.036 4.320 0.004 0.000 0.255 210 K C -1.230 175.333 176.600 -0.062 0.000 0.934 210 K CA -0.868 55.389 56.287 -0.050 0.000 0.801 210 K CB 2.420 34.891 32.500 -0.049 0.000 1.137 210 K HN 0.295 nan 8.250 nan 0.000 0.424 211 V N 2.365 122.228 119.914 -0.086 0.000 2.540 211 V HA 0.279 4.402 4.120 0.004 0.000 0.302 211 V C -0.888 175.138 176.094 -0.113 0.000 1.035 211 V CA -0.952 61.289 62.300 -0.098 0.000 0.873 211 V CB 1.926 33.677 31.823 -0.120 0.000 0.992 211 V HN 0.701 nan 8.190 nan 0.000 0.428 212 D N 3.476 123.818 120.400 -0.097 0.000 2.308 212 D HA 0.540 5.183 4.640 0.004 0.000 0.242 212 D C -0.447 175.797 176.300 -0.093 0.000 1.059 212 D CA -0.497 53.441 54.000 -0.104 0.000 0.830 212 D CB 2.267 43.022 40.800 -0.075 0.000 1.161 212 D HN 0.432 nan 8.370 nan 0.000 0.494 213 K N 1.705 122.037 120.400 -0.113 0.000 2.502 213 K HA 0.223 4.546 4.320 0.004 0.000 0.254 213 K C -0.712 175.866 176.600 -0.036 0.000 0.947 213 K CA -0.745 55.498 56.287 -0.074 0.000 0.834 213 K CB 1.257 33.702 32.500 -0.091 0.000 1.112 213 K HN 0.092 nan 8.250 nan 0.000 0.427 214 K N 3.587 123.996 120.400 0.015 0.000 2.322 214 K HA 0.250 4.572 4.320 0.004 0.000 0.283 214 K C -0.956 175.716 176.600 0.121 0.000 1.042 214 K CA -0.495 55.834 56.287 0.070 0.000 0.958 214 K CB 0.749 33.282 32.500 0.056 0.000 0.984 214 K HN 0.406 nan 8.250 nan 0.000 0.473 215 V N 4.759 124.802 119.914 0.215 0.000 2.370 215 V HA 0.234 4.356 4.120 0.004 0.000 0.283 215 V C -0.333 175.889 176.094 0.214 0.000 1.023 215 V CA -0.607 61.829 62.300 0.227 0.000 0.857 215 V CB 1.262 33.280 31.823 0.325 0.000 0.985 215 V HN 0.834 nan 8.190 nan 0.000 0.443 216 E N 5.926 126.214 120.200 0.148 0.000 2.221 216 E HA 0.533 4.885 4.350 0.004 0.000 0.268 216 E C -2.273 174.387 176.600 0.101 0.000 0.933 216 E CA -1.646 54.828 56.400 0.123 0.000 0.809 216 E CB 1.993 31.746 29.700 0.088 0.000 1.190 216 E HN 0.539 nan 8.360 nan 0.000 0.406 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.136 63.100 0.061 0.000 0.800 217 P CB 0.000 31.734 31.700 0.057 0.000 0.726