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 1f3d_1_J DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IScRSSSDGK TYLEWHLQKP GQSPKLLIYK DATA SEQUENCE VSKRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 V N 1.883 121.805 119.914 0.012 0.000 2.439 2 V HA 0.241 4.363 4.120 0.004 0.000 0.271 2 V C 0.352 176.454 176.094 0.013 0.000 1.040 2 V CA -0.302 62.010 62.300 0.020 0.000 1.002 2 V CB 0.204 32.056 31.823 0.048 0.000 1.000 2 V HN 0.323 nan 8.190 nan 0.000 0.477 3 L N 6.343 127.579 121.223 0.022 0.000 2.305 3 L HA 0.477 4.820 4.340 0.004 0.000 0.281 3 L C -0.026 176.864 176.870 0.034 0.000 1.085 3 L CA -0.242 54.616 54.840 0.031 0.000 0.813 3 L CB 1.071 43.151 42.059 0.035 0.000 1.157 3 L HN 0.448 nan 8.230 nan 0.000 0.436 4 M N 2.646 122.269 119.600 0.038 0.000 2.149 4 M HA 0.326 4.808 4.480 0.004 0.000 0.342 4 M C -0.380 175.963 176.300 0.072 0.000 1.068 4 M CA -0.264 55.060 55.300 0.040 0.000 0.991 4 M CB 1.185 33.791 32.600 0.010 0.000 1.596 4 M HN 0.395 nan 8.290 nan 0.000 0.439 5 T N 4.024 118.626 114.554 0.080 0.000 2.791 5 T HA 0.449 4.801 4.350 0.004 0.000 0.288 5 T C -0.108 174.659 174.700 0.112 0.000 0.999 5 T CA -0.497 61.657 62.100 0.090 0.000 0.952 5 T CB 1.152 70.065 68.868 0.075 0.000 0.938 5 T HN 0.504 nan 8.240 nan 0.000 0.444 6 Q N 2.048 121.922 119.800 0.124 0.000 2.245 6 Q HA 0.663 5.006 4.340 0.004 0.000 0.256 6 Q C -0.238 175.837 176.000 0.125 0.000 0.942 6 Q CA -0.825 55.071 55.803 0.155 0.000 0.896 6 Q CB 1.690 30.537 28.738 0.183 0.000 1.272 6 Q HN 0.748 nan 8.270 nan 0.000 0.442 7 T N -0.641 113.991 114.554 0.131 0.000 2.993 7 T HA 0.580 4.932 4.350 0.004 0.000 0.312 7 T C -2.812 171.940 174.700 0.086 0.000 1.115 7 T CA -1.903 60.252 62.100 0.091 0.000 1.027 7 T CB 1.730 70.643 68.868 0.074 0.000 1.116 7 T HN 0.226 nan 8.240 nan 0.000 0.464 8 P HA 0.462 nan 4.420 nan 0.000 0.282 8 P C 0.840 178.171 177.300 0.051 0.000 1.287 8 P CA -0.969 62.159 63.100 0.046 0.000 0.792 8 P CB 0.952 32.670 31.700 0.031 0.000 1.163 9 L N -1.020 120.226 121.223 0.037 0.000 2.131 9 L HA 0.025 4.367 4.340 0.004 0.000 0.206 9 L C 1.078 177.964 176.870 0.026 0.000 1.087 9 L CA 1.323 56.181 54.840 0.031 0.000 0.767 9 L CB -0.454 41.615 42.059 0.016 0.000 0.917 9 L HN 0.478 nan 8.230 nan 0.000 0.441 10 S N -0.697 115.017 115.700 0.024 0.000 2.546 10 S HA 0.623 5.095 4.470 0.004 0.000 0.274 10 S C -1.115 173.507 174.600 0.038 0.000 1.121 10 S CA -0.744 57.474 58.200 0.032 0.000 0.887 10 S CB 2.696 65.905 63.200 0.014 0.000 1.094 10 S HN -0.011 nan 8.310 nan 0.000 0.474 11 L N 2.038 123.293 121.223 0.054 0.000 2.457 11 L HA 0.619 4.961 4.340 0.004 0.000 0.266 11 L C -3.075 173.837 176.870 0.070 0.000 0.979 11 L CA -1.784 53.085 54.840 0.048 0.000 0.857 11 L CB 1.635 43.709 42.059 0.024 0.000 1.213 11 L HN 0.472 nan 8.230 nan 0.000 0.418 12 P HA 0.300 nan 4.420 nan 0.000 0.271 12 P C -0.975 176.370 177.300 0.075 0.000 1.226 12 P CA -0.042 63.131 63.100 0.121 0.000 0.765 12 P CB 1.011 32.807 31.700 0.160 0.000 0.835 13 V N 0.687 120.638 119.914 0.063 0.000 3.074 13 V HA 0.764 4.886 4.120 0.004 0.000 0.314 13 V C -0.473 175.630 176.094 0.016 0.000 1.117 13 V CA -0.840 61.477 62.300 0.028 0.000 1.014 13 V CB 2.315 34.146 31.823 0.013 0.000 1.057 13 V HN 0.285 nan 8.190 nan 0.000 0.438 14 S N 2.187 117.886 115.700 -0.001 0.000 2.482 14 S HA 0.686 5.158 4.470 0.004 0.000 0.303 14 S C -0.346 174.243 174.600 -0.017 0.000 1.091 14 S CA -0.638 57.555 58.200 -0.011 0.000 1.057 14 S CB 1.283 64.475 63.200 -0.014 0.000 1.031 14 S HN 0.746 nan 8.310 nan 0.000 0.485 15 L N 2.434 123.646 121.223 -0.018 0.000 2.490 15 L HA 0.305 4.648 4.340 0.004 0.000 0.274 15 L C 1.533 178.386 176.870 -0.028 0.000 1.201 15 L CA 0.575 55.403 54.840 -0.021 0.000 0.869 15 L CB -0.224 41.824 42.059 -0.017 0.000 1.123 15 L HN 1.102 nan 8.230 nan 0.000 0.484 16 G N 1.634 110.411 108.800 -0.037 0.000 2.217 16 G HA2 -0.264 3.698 3.960 0.004 0.000 0.246 16 G HA3 -0.264 3.698 3.960 0.004 0.000 0.246 16 G C 0.058 174.929 174.900 -0.048 0.000 0.990 16 G CA 0.198 45.273 45.100 -0.042 0.000 0.627 16 G HN 0.656 nan 8.290 nan 0.000 0.522 17 D N 0.240 120.612 120.400 -0.047 0.000 2.387 17 D HA 0.526 5.168 4.640 0.004 0.000 0.251 17 D C 0.432 176.691 176.300 -0.069 0.000 1.141 17 D CA -0.207 53.764 54.000 -0.049 0.000 0.987 17 D CB 0.693 41.470 40.800 -0.038 0.000 1.116 17 D HN 0.321 nan 8.370 nan 0.000 0.491 18 Q N 1.021 120.780 119.800 -0.068 0.000 2.271 18 Q HA 0.541 4.883 4.340 0.004 0.000 0.258 18 Q C -1.603 174.345 176.000 -0.086 0.000 0.936 18 Q CA -0.711 55.041 55.803 -0.087 0.000 0.909 18 Q CB 1.414 30.106 28.738 -0.076 0.000 1.253 18 Q HN 0.301 nan 8.270 nan 0.000 0.440 19 V N 2.817 122.662 119.914 -0.115 0.000 2.914 19 V HA 0.710 4.832 4.120 0.004 0.000 0.314 19 V C -1.415 174.592 176.094 -0.145 0.000 1.084 19 V CA -0.308 61.923 62.300 -0.116 0.000 0.963 19 V CB 2.744 34.495 31.823 -0.121 0.000 1.025 19 V HN 0.893 nan 8.190 nan 0.000 0.432 20 S N 6.019 121.643 115.700 -0.126 0.000 2.557 20 S HA 0.709 5.181 4.470 0.004 0.000 0.291 20 S C -0.873 173.651 174.600 -0.128 0.000 1.116 20 S CA -0.413 57.704 58.200 -0.138 0.000 0.992 20 S CB 1.506 64.654 63.200 -0.087 0.000 1.028 20 S HN 0.619 nan 8.310 nan 0.000 0.484 21 I N 1.738 122.198 120.570 -0.183 0.000 2.530 21 I HA 0.550 4.722 4.170 0.004 0.000 0.297 21 I C 0.056 176.201 176.117 0.046 0.000 1.011 21 I CA -0.535 60.706 61.300 -0.098 0.000 1.107 21 I CB 2.119 40.003 38.000 -0.193 0.000 1.285 21 I HN 0.539 nan 8.210 nan 0.000 0.436 22 S N 4.137 119.947 115.700 0.184 0.000 2.537 22 S HA 0.619 5.091 4.470 0.004 0.000 0.301 22 S C -1.165 173.676 174.600 0.401 0.000 1.092 22 S CA -0.440 57.929 58.200 0.282 0.000 1.048 22 S CB 1.467 64.763 63.200 0.160 0.000 1.053 22 S HN 0.767 nan 8.310 nan 0.000 0.501 23 c N 5.592 124.451 118.600 0.432 0.000 2.516 23 c HA 0.710 5.282 4.570 0.004 0.000 0.338 23 c C -0.947 173.314 174.090 0.285 0.000 1.132 23 c CA -0.532 55.971 56.329 0.290 0.000 1.310 23 c CB 0.029 42.580 42.510 0.067 0.000 1.898 23 c HN 1.059 nan 8.230 nan 0.000 0.452 24 R N 3.576 124.193 120.500 0.195 0.000 2.599 24 R HA 0.688 5.031 4.340 0.004 0.000 0.295 24 R C -0.358 176.030 176.300 0.146 0.000 0.963 24 R CA -0.209 56.000 56.100 0.182 0.000 0.883 24 R CB 2.258 32.626 30.300 0.114 0.000 1.171 24 R HN 0.854 nan 8.270 nan 0.000 0.450 25 S N -0.073 115.730 115.700 0.172 0.000 2.565 25 S HA 0.131 4.603 4.470 0.004 0.000 0.290 25 S C 1.088 175.742 174.600 0.089 0.000 1.150 25 S CA -0.677 57.593 58.200 0.118 0.000 1.058 25 S CB 1.856 65.140 63.200 0.141 0.000 1.032 25 S HN 0.692 nan 8.310 nan 0.000 0.510 26 S N 1.384 117.121 115.700 0.062 0.000 2.419 26 S HA -0.101 4.371 4.470 0.004 0.000 0.233 26 S C 1.350 175.975 174.600 0.041 0.000 1.016 26 S CA 1.088 59.314 58.200 0.044 0.000 0.974 26 S CB -0.691 62.527 63.200 0.031 0.000 0.786 26 S HN 1.321 nan 8.310 nan 0.000 0.492 27 S N 0.381 116.142 115.700 0.101 0.000 2.560 27 S HA 0.097 4.569 4.470 0.004 0.000 0.281 27 S C 0.682 175.327 174.600 0.074 0.000 1.075 27 S CA 0.202 58.451 58.200 0.081 0.000 1.295 27 S CB -0.203 63.041 63.200 0.073 0.000 1.156 27 S HN 0.531 nan 8.310 nan 0.000 0.627 28 D N 1.925 122.382 120.400 0.096 0.000 2.319 28 D HA 0.314 4.957 4.640 0.004 0.000 0.230 28 D C 1.432 177.769 176.300 0.062 0.000 1.094 28 D CA 0.692 54.744 54.000 0.087 0.000 0.856 28 D CB -0.397 40.477 40.800 0.124 0.000 0.915 28 D HN 0.750 nan 8.370 nan 0.000 0.517 29 G N 0.091 108.920 108.800 0.049 0.000 2.179 29 G HA2 -0.297 3.665 3.960 0.004 0.000 0.260 29 G HA3 -0.297 3.665 3.960 0.004 0.000 0.260 29 G C 0.129 175.017 174.900 -0.020 0.000 0.977 29 G CA 0.300 45.412 45.100 0.019 0.000 0.641 29 G HN 0.493 nan 8.290 nan 0.000 0.533 30 K N 0.029 120.399 120.400 -0.049 0.000 2.208 30 K HA 0.643 4.965 4.320 0.004 0.000 0.247 30 K C -0.673 175.761 176.600 -0.277 0.000 0.953 30 K CA -0.549 55.605 56.287 -0.221 0.000 0.837 30 K CB 1.699 33.958 32.500 -0.402 0.000 1.131 30 K HN 0.033 nan 8.250 nan 0.000 0.431 31 T N 2.161 116.517 114.554 -0.330 0.000 2.788 31 T HA 0.241 4.594 4.350 0.004 0.000 0.296 31 T C -0.874 173.596 174.700 -0.384 0.000 1.009 31 T CA -0.481 61.489 62.100 -0.216 0.000 0.949 31 T CB -0.002 68.852 68.868 -0.023 0.000 0.946 31 T HN 0.311 nan 8.240 nan 0.000 0.453 32 Y N 3.578 123.779 120.300 -0.165 0.000 2.667 32 Y HA 0.430 4.982 4.550 0.003 0.000 0.340 32 Y C 0.073 175.803 175.900 -0.282 0.000 1.303 32 Y CA -0.771 57.213 58.100 -0.193 0.000 1.769 32 Y CB -0.116 38.206 38.460 -0.231 0.000 1.804 32 Y HN 0.442 nan 8.280 nan 0.000 0.451 33 L N 2.211 123.296 121.223 -0.232 0.000 2.322 33 L HA 0.541 4.883 4.340 0.004 0.000 0.281 33 L C -0.732 176.020 176.870 -0.196 0.000 1.014 33 L CA -0.302 54.306 54.840 -0.387 0.000 0.815 33 L CB 1.268 42.839 42.059 -0.814 0.000 1.247 33 L HN 0.340 nan 8.230 nan 0.000 0.421 34 E N 3.336 123.443 120.200 -0.154 0.000 2.277 34 E HA 0.416 4.768 4.350 0.004 0.000 0.266 34 E C -1.895 174.603 176.600 -0.170 0.000 0.901 34 E CA -0.510 55.863 56.400 -0.045 0.000 0.782 34 E CB 1.786 31.542 29.700 0.094 0.000 1.228 34 E HN 0.482 nan 8.360 nan 0.000 0.424 35 W N 1.374 122.660 121.300 -0.023 0.000 2.600 35 W HA 0.344 5.007 4.660 0.004 0.000 0.325 35 W C -0.120 176.331 176.519 -0.113 0.000 1.034 35 W CA -0.424 56.966 57.345 0.076 0.000 1.226 35 W CB 1.258 30.788 29.460 0.116 0.000 1.379 35 W HN 0.361 nan 8.180 nan 0.000 0.466 36 H N 2.930 122.226 119.070 0.376 0.000 2.679 36 H HA 0.593 5.151 4.556 0.003 0.000 0.367 36 H C -1.253 174.167 175.328 0.154 0.000 1.162 36 H CA -1.127 55.041 56.048 0.200 0.000 1.181 36 H CB 2.883 32.740 29.762 0.158 0.000 1.693 36 H HN 0.263 nan 8.280 nan 0.000 0.538 37 L N 1.769 123.038 121.223 0.078 0.000 2.362 37 L HA 0.306 4.648 4.340 0.004 0.000 0.275 37 L C -0.717 176.114 176.870 -0.065 0.000 0.998 37 L CA -0.358 54.355 54.840 -0.211 0.000 0.820 37 L CB 1.935 43.735 42.059 -0.432 0.000 1.270 37 L HN 0.637 nan 8.230 nan 0.000 0.415 38 Q N 4.207 123.978 119.800 -0.047 0.000 2.310 38 Q HA 0.453 4.795 4.340 0.004 0.000 0.270 38 Q C -1.292 174.701 176.000 -0.012 0.000 1.025 38 Q CA -0.689 55.129 55.803 0.024 0.000 0.772 38 Q CB 1.507 30.335 28.738 0.150 0.000 1.253 38 Q HN 0.673 nan 8.270 nan 0.000 0.450 39 K N 3.977 124.371 120.400 -0.010 0.000 2.098 39 K HA 0.452 4.774 4.320 0.004 0.000 0.261 39 K C -2.334 174.276 176.600 0.017 0.000 0.987 39 K CA -1.946 54.341 56.287 0.000 0.000 0.916 39 K CB 1.033 33.534 32.500 0.001 0.000 1.039 39 K HN 0.503 nan 8.250 nan 0.000 0.455 40 P HA -0.103 nan 4.420 nan 0.000 0.262 40 P C 0.493 177.806 177.300 0.022 0.000 1.182 40 P CA 0.768 63.886 63.100 0.031 0.000 0.761 40 P CB 0.495 32.218 31.700 0.037 0.000 0.795 41 G N 1.992 110.804 108.800 0.020 0.000 2.184 41 G HA2 -0.243 3.720 3.960 0.004 0.000 0.264 41 G HA3 -0.243 3.720 3.960 0.004 0.000 0.264 41 G C 0.069 174.972 174.900 0.005 0.000 0.975 41 G CA 0.089 45.197 45.100 0.013 0.000 0.642 41 G HN 0.638 nan 8.290 nan 0.000 0.536 42 Q N -0.034 119.769 119.800 0.004 0.000 2.378 42 Q HA 0.649 4.991 4.340 0.004 0.000 0.276 42 Q C 0.421 176.415 176.000 -0.011 0.000 1.083 42 Q CA -0.206 55.596 55.803 -0.001 0.000 0.856 42 Q CB 1.775 30.514 28.738 0.002 0.000 1.383 42 Q HN 0.536 nan 8.270 nan 0.000 0.458 43 S N 0.191 115.881 115.700 -0.018 0.000 2.632 43 S HA 0.489 4.961 4.470 0.004 0.000 0.267 43 S C -2.400 172.183 174.600 -0.027 0.000 1.276 43 S CA -1.119 57.059 58.200 -0.036 0.000 0.998 43 S CB 0.411 63.588 63.200 -0.039 0.000 0.953 43 S HN 0.257 nan 8.310 nan 0.000 0.547 44 P HA 0.363 nan 4.420 nan 0.000 0.272 44 P C -0.839 176.473 177.300 0.021 0.000 1.240 44 P CA -0.472 62.623 63.100 -0.008 0.000 0.791 44 P CB 0.377 32.033 31.700 -0.073 0.000 0.978 45 K N 0.906 121.341 120.400 0.059 0.000 2.443 45 K HA 0.410 4.732 4.320 0.004 0.000 0.252 45 K C -1.009 175.602 176.600 0.018 0.000 0.933 45 K CA -1.047 55.262 56.287 0.036 0.000 0.792 45 K CB 1.717 34.230 32.500 0.021 0.000 1.185 45 K HN 0.256 nan 8.250 nan 0.000 0.425 46 L N 4.163 125.299 121.223 -0.144 0.000 2.416 46 L HA 0.144 4.486 4.340 0.004 0.000 0.272 46 L C 0.138 176.885 176.870 -0.206 0.000 1.161 46 L CA 0.597 55.180 54.840 -0.429 0.000 0.845 46 L CB 0.324 41.865 42.059 -0.864 0.000 1.119 46 L HN 0.764 nan 8.230 nan 0.000 0.464 47 L N 4.675 125.801 121.223 -0.162 0.000 2.453 47 L HA 0.367 4.710 4.340 0.004 0.000 0.190 47 L C 0.110 177.035 176.870 0.091 0.000 1.093 47 L CA 0.111 54.914 54.840 -0.062 0.000 0.834 47 L CB 0.170 42.137 42.059 -0.153 0.000 1.090 47 L HN 0.452 nan 8.230 nan 0.000 0.489 48 I N -0.646 120.005 120.570 0.135 0.000 2.619 48 I HA 0.278 4.450 4.170 0.004 0.000 0.292 48 I C -1.352 174.921 176.117 0.259 0.000 1.100 48 I CA -0.845 60.597 61.300 0.236 0.000 1.043 48 I CB 2.365 40.524 38.000 0.266 0.000 1.239 48 I HN 0.008 nan 8.210 nan 0.000 0.420 49 Y N 2.067 122.396 120.300 0.048 0.000 2.605 49 Y HA 0.559 5.111 4.550 0.003 0.000 0.343 49 Y C 0.001 175.906 175.900 0.007 0.000 1.036 49 Y CA -1.497 56.606 58.100 0.005 0.000 1.065 49 Y CB 1.273 39.723 38.460 -0.017 0.000 1.288 49 Y HN 0.498 nan 8.280 nan 0.000 0.481 50 K N 1.932 122.319 120.400 -0.022 0.000 3.077 50 K HA -0.247 4.076 4.320 0.004 0.000 0.264 50 K C 0.227 176.742 176.600 -0.141 0.000 1.008 50 K CA 0.840 57.011 56.287 -0.193 0.000 0.740 50 K CB -1.435 30.887 32.500 -0.296 0.000 1.273 50 K HN 0.861 nan 8.250 nan 0.000 0.477 51 V N -3.505 116.378 119.914 -0.051 0.000 0.449 51 V HA -0.464 3.658 4.120 0.004 0.000 0.092 51 V C 1.216 177.388 176.094 0.130 0.000 2.531 51 V CA 2.676 65.023 62.300 0.079 0.000 3.708 51 V CB -1.409 30.493 31.823 0.133 0.000 0.981 51 V HN 0.800 nan 8.190 nan 0.000 1.031 52 S N -2.173 113.539 115.700 0.020 0.000 2.787 52 S HA 0.313 4.785 4.470 0.004 0.000 0.255 52 S C 0.156 174.726 174.600 -0.049 0.000 1.051 52 S CA -0.200 58.012 58.200 0.021 0.000 1.124 52 S CB 0.370 63.581 63.200 0.019 0.000 1.104 52 S HN 0.678 nan 8.310 nan 0.000 0.623 53 K N 2.069 122.355 120.400 -0.190 0.000 2.297 53 K HA 0.318 4.640 4.320 0.004 0.000 0.286 53 K C -0.249 176.282 176.600 -0.116 0.000 1.053 53 K CA -0.250 55.856 56.287 -0.302 0.000 0.940 53 K CB 0.863 32.880 32.500 -0.805 0.000 1.019 53 K HN 0.184 nan 8.250 nan 0.000 0.475 54 R N 2.739 123.261 120.500 0.036 0.000 2.298 54 R HA 0.106 4.449 4.340 0.004 0.000 0.310 54 R C -0.305 176.184 176.300 0.316 0.000 1.068 54 R CA -0.444 55.757 56.100 0.168 0.000 0.957 54 R CB 0.302 30.676 30.300 0.124 0.000 1.003 54 R HN 0.389 nan 8.270 nan 0.000 0.454 55 F N 2.178 122.256 119.950 0.213 0.000 2.490 55 F HA 0.086 4.615 4.527 0.003 0.000 0.336 55 F C 0.197 176.055 175.800 0.096 0.000 1.178 55 F CA 0.053 58.165 58.000 0.186 0.000 1.301 55 F CB 0.824 39.861 39.000 0.061 0.000 1.175 55 F HN 0.441 nan 8.300 nan 0.000 0.593 56 S N 2.808 118.070 115.700 -0.730 0.000 2.575 56 S HA 0.356 4.828 4.470 0.004 0.000 0.295 56 S C 0.970 175.333 174.600 -0.394 0.000 1.267 56 S CA 0.730 58.602 58.200 -0.547 0.000 1.074 56 S CB -0.107 62.709 63.200 -0.640 0.000 0.829 56 S HN 1.296 nan 8.310 nan 0.000 0.497 57 G N 2.009 110.712 108.800 -0.161 0.000 2.225 57 G HA2 -0.260 3.702 3.960 0.004 0.000 0.254 57 G HA3 -0.260 3.702 3.960 0.004 0.000 0.254 57 G C 0.164 175.069 174.900 0.008 0.000 0.988 57 G CA -0.054 45.004 45.100 -0.071 0.000 0.625 57 G HN 0.743 nan 8.290 nan 0.000 0.527 58 V N 3.040 122.975 119.914 0.034 0.000 2.521 58 V HA 0.361 4.483 4.120 0.004 0.000 0.286 58 V C -1.099 175.088 176.094 0.155 0.000 1.034 58 V CA -0.894 61.460 62.300 0.090 0.000 1.045 58 V CB 0.961 32.834 31.823 0.083 0.000 0.974 58 V HN 0.190 nan 8.190 nan 0.000 0.480 59 P HA 0.044 nan 4.420 nan 0.000 0.267 59 P C 0.380 177.822 177.300 0.237 0.000 1.200 59 P CA -0.148 63.089 63.100 0.229 0.000 0.772 59 P CB 0.410 32.268 31.700 0.264 0.000 0.855 60 D N 2.800 123.271 120.400 0.119 0.000 2.378 60 D HA -0.170 4.472 4.640 0.004 0.000 0.222 60 D C 1.245 177.568 176.300 0.038 0.000 0.980 60 D CA 0.770 54.820 54.000 0.082 0.000 0.907 60 D CB -0.449 40.376 40.800 0.041 0.000 0.899 60 D HN 0.479 nan 8.370 nan 0.000 0.527 61 R N -0.506 119.984 120.500 -0.018 0.000 2.280 61 R HA 0.046 4.388 4.340 0.004 0.000 0.207 61 R C -0.011 176.124 176.300 -0.276 0.000 1.043 61 R CA 0.151 56.143 56.100 -0.180 0.000 1.006 61 R CB -0.586 29.542 30.300 -0.286 0.000 0.885 61 R HN 0.050 nan 8.270 nan 0.000 0.467 62 F N 2.031 121.977 119.950 -0.007 0.000 2.411 62 F HA 0.290 4.819 4.527 0.004 0.000 0.350 62 F C 0.365 176.147 175.800 -0.030 0.000 1.114 62 F CA -0.473 57.513 58.000 -0.023 0.000 1.135 62 F CB 1.701 40.713 39.000 0.020 0.000 1.120 62 F HN 0.054 nan 8.300 nan 0.000 0.495 63 S N 2.112 117.867 115.700 0.092 0.000 2.541 63 S HA 0.908 5.380 4.470 0.004 0.000 0.280 63 S C -0.699 173.902 174.600 0.002 0.000 1.112 63 S CA -0.745 57.481 58.200 0.043 0.000 0.925 63 S CB 1.807 65.010 63.200 0.005 0.000 1.067 63 S HN 0.901 nan 8.310 nan 0.000 0.479 64 G N 0.798 109.622 108.800 0.041 0.000 2.524 64 G HA2 0.738 4.700 3.960 0.004 0.000 0.310 64 G HA3 0.738 4.700 3.960 0.004 0.000 0.310 64 G C -0.657 174.316 174.900 0.121 0.000 1.279 64 G CA -0.466 44.682 45.100 0.081 0.000 0.974 64 G HN 1.576 nan 8.290 nan 0.000 0.484 65 S N -0.469 115.336 115.700 0.174 0.000 2.671 65 S HA 0.972 5.444 4.470 0.004 0.000 0.277 65 S C -0.045 174.682 174.600 0.211 0.000 1.165 65 S CA -0.014 58.275 58.200 0.148 0.000 0.822 65 S CB 1.716 64.956 63.200 0.066 0.000 1.150 65 S HN 2.600 nan 8.310 nan 0.000 0.479 66 G N -0.147 108.708 108.800 0.092 0.000 2.371 66 G HA2 0.476 4.439 3.960 0.004 0.000 0.663 66 G HA3 0.476 4.439 3.960 0.004 0.000 0.663 66 G C -0.712 174.100 174.900 -0.147 0.000 1.311 66 G CA 0.063 45.106 45.100 -0.094 0.000 0.985 66 G HN 2.400 nan 8.290 nan 0.000 0.566 67 S N -1.408 114.002 115.700 -0.483 0.000 2.558 67 S HA 0.862 5.334 4.470 0.004 0.000 0.277 67 S C 1.004 175.395 174.600 -0.348 0.000 1.143 67 S CA 0.730 58.784 58.200 -0.243 0.000 0.865 67 S CB 1.276 64.426 63.200 -0.084 0.000 1.102 67 S HN 3.076 nan 8.310 nan 0.000 0.454 68 G N 2.118 110.887 108.800 -0.051 0.000 3.879 68 G HA2 -0.363 3.599 3.960 0.004 0.000 0.318 68 G HA3 -0.363 3.599 3.960 0.004 0.000 0.318 68 G C 0.900 175.841 174.900 0.069 0.000 1.344 68 G CA 1.555 46.661 45.100 0.011 0.000 1.024 68 G HN 2.325 nan 8.290 nan 0.000 0.681 69 T N -2.220 112.274 114.554 -0.100 0.000 3.016 69 T HA 0.494 4.846 4.350 0.004 0.000 0.271 69 T C -0.074 174.573 174.700 -0.090 0.000 0.968 69 T CA 1.043 63.165 62.100 0.036 0.000 0.891 69 T CB 0.814 69.708 68.868 0.045 0.000 1.149 69 T HN 0.434 nan 8.240 nan 0.000 0.524 70 D N 0.832 120.948 120.400 -0.473 0.000 2.408 70 D HA 0.634 5.277 4.640 0.004 0.000 0.243 70 D C -1.319 174.574 176.300 -0.677 0.000 1.075 70 D CA -0.278 53.516 54.000 -0.344 0.000 0.832 70 D CB 1.133 41.824 40.800 -0.183 0.000 1.162 70 D HN 0.221 nan 8.370 nan 0.000 0.515 71 F N 0.485 120.513 119.950 0.131 0.000 2.577 71 F HA 0.675 5.204 4.527 0.003 0.000 0.318 71 F C 0.281 176.277 175.800 0.326 0.000 1.065 71 F CA -0.730 57.401 58.000 0.217 0.000 0.929 71 F CB 2.408 41.542 39.000 0.224 0.000 1.237 71 F HN -0.019 nan 8.300 nan 0.000 0.468 72 T N 2.805 117.645 114.554 0.476 0.000 2.952 72 T HA 0.523 4.875 4.350 0.004 0.000 0.305 72 T C -1.758 172.952 174.700 0.016 0.000 1.064 72 T CA -0.477 61.773 62.100 0.251 0.000 1.008 72 T CB 1.873 70.796 68.868 0.091 0.000 1.078 72 T HN 0.458 nan 8.240 nan 0.000 0.459 73 L N 3.183 124.146 121.223 -0.433 0.000 2.307 73 L HA 0.670 5.012 4.340 0.004 0.000 0.284 73 L C -0.802 175.826 176.870 -0.404 0.000 1.023 73 L CA -0.170 54.220 54.840 -0.750 0.000 0.810 73 L CB 0.764 41.822 42.059 -1.667 0.000 1.231 73 L HN 0.447 nan 8.230 nan 0.000 0.423 74 K N 6.523 126.772 120.400 -0.250 0.000 2.324 74 K HA 0.557 4.879 4.320 0.004 0.000 0.253 74 K C -1.332 175.153 176.600 -0.192 0.000 0.932 74 K CA -0.593 55.581 56.287 -0.189 0.000 0.799 74 K CB 2.323 34.749 32.500 -0.123 0.000 1.154 74 K HN 0.574 nan 8.250 nan 0.000 0.425 75 I N 2.324 122.748 120.570 -0.243 0.000 2.382 75 I HA 0.012 4.184 4.170 0.004 0.000 0.285 75 I C 1.546 177.506 176.117 -0.260 0.000 1.007 75 I CA -0.288 60.796 61.300 -0.360 0.000 1.142 75 I CB 1.743 39.497 38.000 -0.411 0.000 1.289 75 I HN 0.728 nan 8.210 nan 0.000 0.453 76 S N 4.344 119.901 115.700 -0.240 0.000 2.370 76 S HA -0.120 4.352 4.470 0.004 0.000 0.226 76 S C 1.209 175.724 174.600 -0.142 0.000 1.033 76 S CA 1.115 59.220 58.200 -0.159 0.000 1.011 76 S CB -0.161 62.963 63.200 -0.127 0.000 0.852 76 S HN 0.743 nan 8.310 nan 0.000 0.457 77 R N 0.782 121.181 120.500 -0.169 0.000 2.797 77 R HA 0.678 5.020 4.340 0.004 0.000 0.274 77 R C -0.641 175.573 176.300 -0.143 0.000 1.652 77 R CA -0.325 55.699 56.100 -0.126 0.000 1.175 77 R CB -0.065 30.179 30.300 -0.094 0.000 1.283 77 R HN 0.304 nan 8.270 nan 0.000 0.513 78 V N 2.446 122.283 119.914 -0.129 0.000 2.644 78 V HA 0.092 4.214 4.120 0.004 0.000 0.305 78 V C 0.591 176.653 176.094 -0.054 0.000 1.053 78 V CA 0.417 62.655 62.300 -0.102 0.000 1.186 78 V CB 0.668 32.452 31.823 -0.065 0.000 0.895 78 V HN 0.843 nan 8.190 nan 0.000 0.490 79 E N 2.431 122.615 120.200 -0.027 0.000 2.281 79 E HA 0.622 4.974 4.350 0.004 0.000 0.262 79 E C 1.007 177.629 176.600 0.037 0.000 0.933 79 E CA -0.366 56.037 56.400 0.004 0.000 0.809 79 E CB 1.825 31.531 29.700 0.010 0.000 1.242 79 E HN 0.599 nan 8.360 nan 0.000 0.418 80 A N 1.466 124.304 122.820 0.031 0.000 1.948 80 A HA -0.264 4.058 4.320 0.004 0.000 0.220 80 A C 1.784 179.403 177.584 0.059 0.000 1.177 80 A CA 2.218 54.277 52.037 0.036 0.000 0.636 80 A CB -0.790 18.223 19.000 0.020 0.000 0.815 80 A HN 0.765 nan 8.150 nan 0.000 0.449 81 E N -0.624 119.618 120.200 0.070 0.000 2.516 81 E HA -0.127 4.225 4.350 0.004 0.000 0.199 81 E C 0.145 176.828 176.600 0.138 0.000 1.069 81 E CA 0.959 57.412 56.400 0.088 0.000 0.876 81 E CB -0.195 29.556 29.700 0.085 0.000 0.843 81 E HN 0.489 nan 8.360 nan 0.000 0.530 82 D N 0.846 121.353 120.400 0.179 0.000 2.350 82 D HA 0.105 4.747 4.640 0.004 0.000 0.213 82 D C 0.406 176.879 176.300 0.288 0.000 1.031 82 D CA 0.141 54.325 54.000 0.307 0.000 0.861 82 D CB 0.201 41.195 40.800 0.323 0.000 0.926 82 D HN 0.236 nan 8.370 nan 0.000 0.520 83 L N 0.545 121.873 121.223 0.175 0.000 2.416 83 L HA 0.442 4.784 4.340 0.004 0.000 0.272 83 L C 1.237 178.168 176.870 0.102 0.000 1.161 83 L CA 0.192 55.126 54.840 0.156 0.000 0.845 83 L CB 0.885 43.003 42.059 0.100 0.000 1.119 83 L HN 0.071 nan 8.230 nan 0.000 0.464 84 G N 2.042 110.907 108.800 0.109 0.000 2.351 84 G HA2 0.224 4.186 3.960 0.004 0.000 0.279 84 G HA3 0.224 4.186 3.960 0.004 0.000 0.279 84 G C -1.764 173.141 174.900 0.009 0.000 1.297 84 G CA -0.785 44.323 45.100 0.013 0.000 0.886 84 G HN 0.306 nan 8.290 nan 0.000 0.493 85 V N 0.706 120.564 119.914 -0.093 0.000 2.398 85 V HA 0.590 4.712 4.120 0.004 0.000 0.286 85 V C -1.006 174.928 176.094 -0.266 0.000 1.026 85 V CA -0.588 61.628 62.300 -0.140 0.000 0.868 85 V CB 1.021 32.712 31.823 -0.220 0.000 0.982 85 V HN 0.550 nan 8.190 nan 0.000 0.443 86 Y N 4.035 124.260 120.300 -0.125 0.000 2.330 86 Y HA 0.622 5.175 4.550 0.003 0.000 0.336 86 Y C -0.441 175.467 175.900 0.013 0.000 1.036 86 Y CA -0.485 57.656 58.100 0.068 0.000 1.125 86 Y CB 1.315 39.890 38.460 0.191 0.000 1.194 86 Y HN 0.533 nan 8.280 nan 0.000 0.469 87 Y N 1.902 122.472 120.300 0.450 0.000 2.376 87 Y HA 0.509 5.062 4.550 0.004 0.000 0.340 87 Y C 0.051 176.147 175.900 0.327 0.000 0.965 87 Y CA -1.445 56.873 58.100 0.364 0.000 1.078 87 Y CB 1.297 39.932 38.460 0.291 0.000 1.193 87 Y HN 0.724 nan 8.280 nan 0.000 0.452 88 c N 1.838 120.559 118.600 0.202 0.000 2.364 88 c HA 0.858 5.430 4.570 0.004 0.000 0.356 88 c C -0.684 173.418 174.090 0.021 0.000 1.201 88 c CA -1.207 54.932 56.329 -0.316 0.000 2.227 88 c CB 0.325 42.267 42.510 -0.947 0.000 2.387 88 c HN 0.817 nan 8.230 nan 0.000 0.546 89 F N 2.306 122.069 119.950 -0.312 0.000 2.591 89 F HA 0.605 5.134 4.527 0.004 0.000 0.309 89 F C -0.982 174.571 175.800 -0.411 0.000 1.098 89 F CA -0.475 57.276 58.000 -0.415 0.000 0.937 89 F CB 1.776 40.446 39.000 -0.551 0.000 1.250 89 F HN 0.841 nan 8.300 nan 0.000 0.447 90 Q N 3.521 122.634 119.800 -1.145 0.000 2.322 90 Q HA 0.648 4.990 4.340 0.004 0.000 0.265 90 Q C -0.521 174.688 176.000 -1.320 0.000 0.985 90 Q CA -0.661 54.596 55.803 -0.909 0.000 0.849 90 Q CB 1.788 30.217 28.738 -0.515 0.000 1.274 90 Q HN 0.870 nan 8.270 nan 0.000 0.449 91 G N 1.400 109.648 108.800 -0.920 0.000 3.899 91 G HA2 0.178 4.140 3.960 0.004 0.000 0.293 91 G HA3 0.178 4.140 3.960 0.004 0.000 0.293 91 G C 0.185 174.599 174.900 -0.810 0.000 1.054 91 G CA -0.217 44.177 45.100 -1.178 0.000 0.846 91 G HN 0.578 nan 8.290 nan 0.000 0.525 92 S N 0.011 115.433 115.700 -0.463 0.000 2.427 92 S HA 0.152 4.624 4.470 0.004 0.000 0.224 92 S C 0.455 174.797 174.600 -0.429 0.000 1.047 92 S CA 0.284 58.230 58.200 -0.424 0.000 0.953 92 S CB 0.108 62.999 63.200 -0.515 0.000 0.824 92 S HN 0.459 nan 8.310 nan 0.000 0.502 93 H N 0.477 119.598 119.070 0.086 0.000 2.529 93 H HA 0.439 4.997 4.556 0.003 0.000 0.348 93 H C -0.764 174.618 175.328 0.090 0.000 1.079 93 H CA -0.690 55.410 56.048 0.087 0.000 1.198 93 H CB 1.047 30.821 29.762 0.019 0.000 1.521 93 H HN -0.063 nan 8.280 nan 0.000 0.514 94 V N 5.719 125.672 119.914 0.065 0.000 2.614 94 V HA 0.113 4.235 4.120 0.004 0.000 0.291 94 V C -1.450 174.591 176.094 -0.089 0.000 1.049 94 V CA -1.079 61.098 62.300 -0.206 0.000 1.038 94 V CB 0.715 32.372 31.823 -0.278 0.000 0.980 94 V HN 0.659 nan 8.190 nan 0.000 0.481 95 P HA 0.277 nan 4.420 nan 0.000 0.280 95 P C -1.130 176.115 177.300 -0.092 0.000 1.244 95 P CA -0.517 62.475 63.100 -0.179 0.000 0.784 95 P CB 0.475 32.120 31.700 -0.091 0.000 0.913 96 Y N 1.077 121.313 120.300 -0.107 0.000 2.597 96 Y HA 0.257 4.809 4.550 0.003 0.000 0.336 96 Y C 1.608 177.356 175.900 -0.254 0.000 1.216 96 Y CA -0.115 57.813 58.100 -0.286 0.000 1.463 96 Y CB -0.187 38.140 38.460 -0.221 0.000 1.303 96 Y HN 0.370 nan 8.280 nan 0.000 0.576 97 T N -0.008 114.372 114.554 -0.290 0.000 2.906 97 T HA 0.785 5.137 4.350 0.004 0.000 0.295 97 T C -0.990 173.570 174.700 -0.235 0.000 1.075 97 T CA -0.941 61.082 62.100 -0.129 0.000 1.005 97 T CB 1.505 70.349 68.868 -0.040 0.000 1.136 97 T HN 0.209 nan 8.240 nan 0.000 0.498 98 F N 0.021 120.012 119.950 0.068 0.000 2.523 98 F HA 0.711 5.240 4.527 0.004 0.000 0.329 98 F C 1.205 177.057 175.800 0.088 0.000 1.061 98 F CA -0.547 57.521 58.000 0.114 0.000 0.967 98 F CB 1.757 40.806 39.000 0.082 0.000 1.218 98 F HN 1.006 nan 8.300 nan 0.000 0.480 99 G N -0.083 108.924 108.800 0.344 0.000 2.580 99 G HA2 0.393 4.355 3.960 0.004 0.000 0.278 99 G HA3 0.393 4.355 3.960 0.004 0.000 0.278 99 G C 0.907 176.005 174.900 0.331 0.000 1.212 99 G CA -0.286 44.964 45.100 0.251 0.000 0.939 99 G HN 0.915 nan 8.290 nan 0.000 0.513 100 G N -1.449 107.491 108.800 0.234 0.000 2.650 100 G HA2 0.462 4.425 3.960 0.004 0.000 0.214 100 G HA3 0.462 4.425 3.960 0.004 0.000 0.214 100 G C 0.980 176.007 174.900 0.211 0.000 1.136 100 G CA 0.966 46.198 45.100 0.220 0.000 0.789 100 G HN 1.972 nan 8.290 nan 0.000 0.536 101 G N -1.797 107.090 108.800 0.144 0.000 2.719 101 G HA2 0.135 4.097 3.960 0.004 0.000 0.686 101 G HA3 0.135 4.097 3.960 0.004 0.000 0.686 101 G C -0.589 174.280 174.900 -0.052 0.000 1.201 101 G CA -0.354 44.632 45.100 -0.189 0.000 0.768 101 G HN 0.577 nan 8.290 nan 0.000 0.629 102 T N 2.113 116.653 114.554 -0.023 0.000 2.840 102 T HA 0.538 4.890 4.350 0.004 0.000 0.287 102 T C 0.135 174.886 174.700 0.084 0.000 0.991 102 T CA -0.567 61.573 62.100 0.067 0.000 0.964 102 T CB 1.564 70.511 68.868 0.131 0.000 0.954 102 T HN 0.691 nan 8.240 nan 0.000 0.438 103 K N 3.591 124.028 120.400 0.062 0.000 2.211 103 K HA 0.507 4.829 4.320 0.004 0.000 0.275 103 K C -1.051 175.621 176.600 0.120 0.000 1.024 103 K CA -0.761 55.578 56.287 0.087 0.000 0.887 103 K CB 0.522 33.054 32.500 0.052 0.000 1.084 103 K HN 0.271 nan 8.250 nan 0.000 0.463 104 L N 4.817 126.144 121.223 0.172 0.000 2.275 104 L HA 0.308 4.650 4.340 0.004 0.000 0.288 104 L C -0.130 176.826 176.870 0.143 0.000 1.046 104 L CA 0.142 55.074 54.840 0.153 0.000 0.805 104 L CB 1.256 43.434 42.059 0.197 0.000 1.193 104 L HN 0.721 nan 8.230 nan 0.000 0.426 105 E N 3.492 123.775 120.200 0.138 0.000 2.392 105 E HA 0.552 4.904 4.350 0.004 0.000 0.269 105 E C -1.069 175.610 176.600 0.132 0.000 0.924 105 E CA -0.995 55.499 56.400 0.158 0.000 0.784 105 E CB 1.827 31.677 29.700 0.251 0.000 1.292 105 E HN 0.139 nan 8.360 nan 0.000 0.447 106 I N 1.778 122.408 120.570 0.100 0.000 2.441 106 I HA 0.154 4.326 4.170 0.004 0.000 0.287 106 I C 0.411 176.549 176.117 0.035 0.000 1.049 106 I CA -0.208 61.115 61.300 0.038 0.000 1.381 106 I CB 0.706 38.691 38.000 -0.027 0.000 1.409 106 I HN 0.632 nan 8.210 nan 0.000 0.523 107 K N 7.577 127.986 120.400 0.014 0.000 2.174 107 K HA 0.525 4.847 4.320 0.004 0.000 0.275 107 K C -0.309 176.175 176.600 -0.194 0.000 1.015 107 K CA -0.405 55.880 56.287 -0.005 0.000 0.933 107 K CB 1.093 33.625 32.500 0.053 0.000 1.025 107 K HN 0.789 nan 8.250 nan 0.000 0.463 108 R N 1.385 121.626 120.500 -0.431 0.000 2.781 108 R HA 0.582 4.924 4.340 0.004 0.000 0.268 108 R C -1.412 174.712 176.300 -0.292 0.000 1.047 108 R CA -1.097 54.767 56.100 -0.394 0.000 0.925 108 R CB 0.512 30.521 30.300 -0.485 0.000 1.246 108 R HN 0.488 nan 8.270 nan 0.000 0.456 109 A N 0.833 123.572 122.820 -0.135 0.000 2.425 109 A HA 0.236 4.558 4.320 0.004 0.000 0.242 109 A C -0.509 177.145 177.584 0.118 0.000 1.077 109 A CA -0.214 51.828 52.037 0.009 0.000 0.781 109 A CB -0.099 18.910 19.000 0.016 0.000 1.020 109 A HN 0.655 nan 8.150 nan 0.000 0.494 110 D N 0.086 120.621 120.400 0.225 0.000 2.400 110 D HA 0.451 5.094 4.640 0.004 0.000 0.238 110 D C 0.053 176.520 176.300 0.278 0.000 1.157 110 D CA 1.385 55.588 54.000 0.338 0.000 0.889 110 D CB 0.968 41.913 40.800 0.242 0.000 1.199 110 D HN 0.767 nan 8.370 nan 0.000 0.436 111 A N 0.569 123.605 122.820 0.360 0.000 2.465 111 A HA 0.626 4.948 4.320 0.004 0.000 0.292 111 A C -0.522 177.227 177.584 0.274 0.000 1.041 111 A CA -0.677 51.520 52.037 0.266 0.000 0.718 111 A CB 1.329 20.465 19.000 0.226 0.000 1.266 111 A HN 0.538 nan 8.150 nan 0.000 0.403 112 A N 4.091 127.022 122.820 0.185 0.000 2.425 112 A HA 0.706 5.028 4.320 0.004 0.000 0.249 112 A C -2.129 175.494 177.584 0.065 0.000 1.084 112 A CA -1.169 50.932 52.037 0.105 0.000 0.781 112 A CB -0.325 18.732 19.000 0.094 0.000 1.019 112 A HN 0.604 nan 8.150 nan 0.000 0.490 113 P HA 0.175 nan 4.420 nan 0.000 0.275 113 P C -0.490 176.839 177.300 0.049 0.000 1.228 113 P CA 0.048 63.178 63.100 0.050 0.000 0.786 113 P CB 0.666 32.260 31.700 -0.177 0.000 0.927 114 T N 2.057 116.670 114.554 0.097 0.000 2.738 114 T HA 0.286 4.638 4.350 0.004 0.000 0.298 114 T C 0.148 174.896 174.700 0.080 0.000 0.962 114 T CA -0.278 61.866 62.100 0.073 0.000 0.972 114 T CB 0.188 69.104 68.868 0.080 0.000 0.928 114 T HN 0.086 nan 8.240 nan 0.000 0.474 115 V N 3.743 123.681 119.914 0.040 0.000 2.427 115 V HA 0.565 4.687 4.120 0.004 0.000 0.286 115 V C 0.163 176.273 176.094 0.028 0.000 1.034 115 V CA -0.596 61.722 62.300 0.031 0.000 0.893 115 V CB 1.687 33.489 31.823 -0.035 0.000 0.982 115 V HN 0.898 nan 8.190 nan 0.000 0.452 116 S N 4.843 120.582 115.700 0.066 0.000 2.538 116 S HA 0.696 5.169 4.470 0.004 0.000 0.288 116 S C -0.680 173.856 174.600 -0.105 0.000 1.108 116 S CA -0.413 57.768 58.200 -0.032 0.000 0.971 116 S CB 1.893 65.161 63.200 0.112 0.000 1.041 116 S HN 0.678 nan 8.310 nan 0.000 0.483 117 I N 2.631 123.027 120.570 -0.289 0.000 2.569 117 I HA 0.658 4.830 4.170 0.004 0.000 0.296 117 I C -1.918 173.935 176.117 -0.439 0.000 1.028 117 I CA -1.088 60.127 61.300 -0.141 0.000 1.082 117 I CB 1.063 39.126 38.000 0.105 0.000 1.264 117 I HN 0.573 nan 8.210 nan 0.000 0.429 118 F N 6.894 126.837 119.950 -0.012 0.000 2.536 118 F HA 0.536 5.065 4.527 0.004 0.000 0.322 118 F C -2.328 173.293 175.800 -0.298 0.000 1.144 118 F CA -2.015 55.894 58.000 -0.152 0.000 0.924 118 F CB 1.477 40.418 39.000 -0.098 0.000 1.181 118 F HN 0.246 nan 8.300 nan 0.000 0.438 119 P HA 0.224 nan 4.420 nan 0.000 0.274 119 P C -2.560 174.573 177.300 -0.279 0.000 1.246 119 P CA -1.170 61.560 63.100 -0.616 0.000 0.795 119 P CB 0.150 31.392 31.700 -0.763 0.000 1.006 120 P HA 0.020 nan 4.420 nan 0.000 0.267 120 P C -0.165 177.021 177.300 -0.191 0.000 1.200 120 P CA 0.167 63.080 63.100 -0.311 0.000 0.772 120 P CB 0.144 31.528 31.700 -0.526 0.000 0.855 121 S N 0.862 116.477 115.700 -0.141 0.000 2.592 121 S HA 0.120 4.593 4.470 0.004 0.000 0.271 121 S C 1.239 175.792 174.600 -0.079 0.000 1.326 121 S CA -0.233 57.912 58.200 -0.091 0.000 1.024 121 S CB 0.513 63.666 63.200 -0.078 0.000 0.921 121 S HN 0.329 nan 8.310 nan 0.000 0.527 122 S N 1.037 116.707 115.700 -0.049 0.000 2.359 122 S HA -0.186 4.286 4.470 0.004 0.000 0.224 122 S C 1.759 176.339 174.600 -0.034 0.000 1.035 122 S CA 1.559 59.740 58.200 -0.031 0.000 1.018 122 S CB -0.666 62.524 63.200 -0.016 0.000 0.876 122 S HN 0.919 nan 8.310 nan 0.000 0.448 123 E N 0.987 121.165 120.200 -0.037 0.000 2.085 123 E HA -0.257 4.095 4.350 0.004 0.000 0.194 123 E C 2.266 178.840 176.600 -0.043 0.000 0.994 123 E CA 1.203 57.582 56.400 -0.034 0.000 0.801 123 E CB -0.141 29.539 29.700 -0.033 0.000 0.743 123 E HN 0.592 nan 8.360 nan 0.000 0.453 124 Q N 0.221 119.985 119.800 -0.060 0.000 2.119 124 Q HA -0.164 4.178 4.340 0.004 0.000 0.201 124 Q C 2.342 178.301 176.000 -0.068 0.000 0.972 124 Q CA 1.161 56.921 55.803 -0.071 0.000 0.847 124 Q CB -0.042 28.636 28.738 -0.100 0.000 0.903 124 Q HN 0.378 nan 8.270 nan 0.000 0.433 125 L N 0.568 121.748 121.223 -0.071 0.000 2.079 125 L HA -0.181 4.161 4.340 0.004 0.000 0.210 125 L C 2.616 179.472 176.870 -0.022 0.000 1.081 125 L CA 1.704 56.514 54.840 -0.050 0.000 0.752 125 L CB -0.807 41.234 42.059 -0.030 0.000 0.896 125 L HN 0.424 nan 8.230 nan 0.000 0.433 126 T N -3.979 110.563 114.554 -0.020 0.000 3.098 126 T HA -0.094 4.258 4.350 0.004 0.000 0.266 126 T C 1.601 176.294 174.700 -0.013 0.000 1.145 126 T CA 1.009 63.102 62.100 -0.011 0.000 1.092 126 T CB -0.311 68.550 68.868 -0.011 0.000 0.908 126 T HN 0.441 nan 8.240 nan 0.000 0.526 127 S N -0.393 115.295 115.700 -0.020 0.000 2.539 127 S HA 0.519 4.991 4.470 0.004 0.000 0.221 127 S C 1.685 176.275 174.600 -0.017 0.000 0.987 127 S CA 0.159 58.347 58.200 -0.019 0.000 0.929 127 S CB -0.177 63.008 63.200 -0.025 0.000 0.832 127 S HN 1.169 nan 8.310 nan 0.000 0.492 128 G N -0.031 108.760 108.800 -0.015 0.000 2.132 128 G HA2 -0.003 3.959 3.960 0.004 0.000 0.234 128 G HA3 -0.003 3.959 3.960 0.004 0.000 0.234 128 G C 0.251 175.140 174.900 -0.018 0.000 0.989 128 G CA -0.291 44.804 45.100 -0.008 0.000 0.676 128 G HN 1.180 nan 8.290 nan 0.000 0.522 129 G N -1.086 107.691 108.800 -0.039 0.000 2.481 129 G HA2 0.900 4.863 3.960 0.004 0.000 0.315 129 G HA3 0.900 4.863 3.960 0.004 0.000 0.315 129 G C -0.479 174.355 174.900 -0.111 0.000 1.231 129 G CA -0.085 44.978 45.100 -0.061 0.000 0.968 129 G HN 1.678 nan 8.290 nan 0.000 0.482 130 A N 0.923 123.655 122.820 -0.147 0.000 2.569 130 A HA 0.706 5.028 4.320 0.004 0.000 0.282 130 A C -0.301 177.115 177.584 -0.280 0.000 1.165 130 A CA -0.462 51.403 52.037 -0.287 0.000 0.747 130 A CB 1.147 19.907 19.000 -0.399 0.000 1.215 130 A HN 0.688 nan 8.150 nan 0.000 0.431 131 S N 1.079 116.620 115.700 -0.266 0.000 2.437 131 S HA 0.557 5.030 4.470 0.004 0.000 0.305 131 S C -0.087 174.363 174.600 -0.249 0.000 1.109 131 S CA -0.456 57.605 58.200 -0.231 0.000 1.099 131 S CB 1.343 64.442 63.200 -0.168 0.000 1.004 131 S HN 0.617 nan 8.310 nan 0.000 0.475 132 V N 4.229 123.986 119.914 -0.262 0.000 2.394 132 V HA 0.473 4.595 4.120 0.004 0.000 0.282 132 V C -0.174 175.893 176.094 -0.044 0.000 1.031 132 V CA -0.650 61.562 62.300 -0.146 0.000 0.881 132 V CB 1.349 33.072 31.823 -0.167 0.000 0.982 132 V HN 0.639 nan 8.190 nan 0.000 0.451 133 V N 3.867 123.836 119.914 0.091 0.000 2.513 133 V HA 0.476 4.598 4.120 0.004 0.000 0.299 133 V C -0.246 175.924 176.094 0.126 0.000 1.035 133 V CA -0.475 61.847 62.300 0.037 0.000 0.889 133 V CB 1.841 33.523 31.823 -0.236 0.000 0.988 133 V HN 1.011 nan 8.190 nan 0.000 0.440 134 c N 6.148 124.773 118.600 0.041 0.000 2.364 134 c HA 0.755 5.327 4.570 0.004 0.000 0.324 134 c C -0.888 173.103 174.090 -0.165 0.000 1.234 134 c CA -0.646 55.656 56.329 -0.045 0.000 1.417 134 c CB -0.103 42.323 42.510 -0.141 0.000 2.101 134 c HN 0.682 nan 8.230 nan 0.000 0.466 135 F N 5.689 125.738 119.950 0.164 0.000 2.436 135 F HA 0.687 5.216 4.527 0.004 0.000 0.340 135 F C -0.058 175.790 175.800 0.079 0.000 1.113 135 F CA -0.907 57.171 58.000 0.130 0.000 1.022 135 F CB 1.412 40.521 39.000 0.182 0.000 1.128 135 F HN 0.289 nan 8.300 nan 0.000 0.466 136 L N 4.718 126.112 121.223 0.285 0.000 2.366 136 L HA 0.422 4.765 4.340 0.004 0.000 0.266 136 L C -0.658 176.442 176.870 0.383 0.000 1.010 136 L CA -0.329 54.630 54.840 0.199 0.000 0.879 136 L CB 0.449 42.518 42.059 0.016 0.000 1.228 136 L HN 0.433 nan 8.230 nan 0.000 0.439 137 N N 1.777 120.660 118.700 0.304 0.000 2.456 137 N HA 0.345 5.088 4.740 0.004 0.000 0.296 137 N C -0.272 175.382 175.510 0.240 0.000 1.102 137 N CA -0.840 52.361 53.050 0.252 0.000 0.924 137 N CB 1.099 39.661 38.487 0.127 0.000 1.186 137 N HN 0.377 nan 8.380 nan 0.000 0.492 138 N N -0.202 118.564 118.700 0.111 0.000 2.667 138 N HA -0.215 4.527 4.740 0.004 0.000 0.263 138 N C -1.335 174.261 175.510 0.144 0.000 1.038 138 N CA 0.674 53.753 53.050 0.048 0.000 0.749 138 N CB -1.502 37.013 38.487 0.046 0.000 0.892 138 N HN 0.478 nan 8.380 nan 0.000 0.546 139 F N -1.803 118.221 119.950 0.123 0.000 2.598 139 F HA 0.859 5.388 4.527 0.004 0.000 0.327 139 F C -0.399 175.588 175.800 0.313 0.000 1.057 139 F CA -1.483 56.580 58.000 0.104 0.000 0.957 139 F CB 1.427 40.344 39.000 -0.139 0.000 1.278 139 F HN 0.034 nan 8.300 nan 0.000 0.484 140 Y N 2.014 122.581 120.300 0.446 0.000 2.480 140 Y HA 0.479 5.031 4.550 0.004 0.000 0.329 140 Y C -2.953 173.244 175.900 0.494 0.000 1.127 140 Y CA -2.189 56.170 58.100 0.433 0.000 1.037 140 Y CB 2.441 41.052 38.460 0.252 0.000 1.320 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 P HA 0.045 nan 4.420 nan 0.000 0.277 141 P C -0.080 177.205 177.300 -0.026 0.000 1.276 141 P CA -0.113 62.577 63.100 -0.683 0.000 0.788 141 P CB 0.947 32.337 31.700 -0.516 0.000 1.114 142 K N -0.087 120.113 120.400 -0.332 0.000 2.283 142 K HA -0.060 4.262 4.320 0.004 0.000 0.202 142 K C -0.110 176.537 176.600 0.079 0.000 1.048 142 K CA 1.262 57.376 56.287 -0.288 0.000 0.948 142 K CB -1.188 30.649 32.500 -1.104 0.000 0.742 142 K HN 0.346 nan 8.250 nan 0.000 0.458 143 D N 1.790 122.183 120.400 -0.012 0.000 2.434 143 D HA 0.135 4.778 4.640 0.004 0.000 0.252 143 D C -0.139 176.235 176.300 0.122 0.000 1.185 143 D CA 0.404 54.408 54.000 0.007 0.000 0.886 143 D CB 0.666 41.425 40.800 -0.069 0.000 1.148 143 D HN 0.243 nan 8.370 nan 0.000 0.483 144 I N 1.737 122.378 120.570 0.117 0.000 2.842 144 I HA 0.151 4.324 4.170 0.004 0.000 0.297 144 I C -1.653 174.508 176.117 0.073 0.000 1.380 144 I CA -0.709 60.640 61.300 0.081 0.000 1.018 144 I CB 2.477 40.400 38.000 -0.129 0.000 1.311 144 I HN 0.187 nan 8.210 nan 0.000 0.439 145 N N 6.310 125.025 118.700 0.025 0.000 2.407 145 N HA 0.555 5.297 4.740 0.004 0.000 0.277 145 N C -1.890 173.609 175.510 -0.019 0.000 0.995 145 N CA -0.395 52.673 53.050 0.030 0.000 0.903 145 N CB 2.019 40.517 38.487 0.017 0.000 1.218 145 N HN 0.308 nan 8.380 nan 0.000 0.487 146 V N 3.524 123.431 119.914 -0.011 0.000 2.459 146 V HA 0.456 4.578 4.120 0.004 0.000 0.295 146 V C -0.243 175.805 176.094 -0.077 0.000 1.029 146 V CA -0.542 61.701 62.300 -0.096 0.000 0.874 146 V CB 1.559 33.302 31.823 -0.134 0.000 0.985 146 V HN 0.601 nan 8.190 nan 0.000 0.438 147 K N 3.190 123.503 120.400 -0.146 0.000 2.371 147 K HA 0.500 4.822 4.320 0.004 0.000 0.251 147 K C -1.720 174.783 176.600 -0.162 0.000 0.934 147 K CA -0.594 55.651 56.287 -0.069 0.000 0.798 147 K CB 2.684 35.165 32.500 -0.032 0.000 1.204 147 K HN 0.563 nan 8.250 nan 0.000 0.427 148 W N 2.108 123.400 121.300 -0.014 0.000 2.478 148 W HA 0.367 5.030 4.660 0.004 0.000 0.318 148 W C -0.164 176.328 176.519 -0.044 0.000 1.062 148 W CA -0.484 56.853 57.345 -0.014 0.000 1.210 148 W CB 1.391 30.856 29.460 0.008 0.000 1.325 148 W HN 0.152 nan 8.180 nan 0.000 0.496 149 K N 4.738 125.238 120.400 0.167 0.000 2.463 149 K HA 0.525 4.848 4.320 0.004 0.000 0.255 149 K C -0.926 175.640 176.600 -0.057 0.000 0.942 149 K CA -0.723 55.579 56.287 0.025 0.000 0.814 149 K CB 1.823 34.305 32.500 -0.031 0.000 1.122 149 K HN 0.364 nan 8.250 nan 0.000 0.425 150 I N 3.046 123.511 120.570 -0.175 0.000 2.355 150 I HA 0.112 4.284 4.170 0.004 0.000 0.288 150 I C -0.387 175.495 176.117 -0.392 0.000 0.999 150 I CA -0.452 60.593 61.300 -0.424 0.000 1.163 150 I CB 1.385 39.045 38.000 -0.567 0.000 1.316 150 I HN 0.663 nan 8.210 nan 0.000 0.454 151 D N 5.316 125.503 120.400 -0.354 0.000 2.837 151 D HA -0.201 4.442 4.640 0.004 0.000 0.230 151 D C 1.155 177.367 176.300 -0.147 0.000 1.152 151 D CA 1.689 55.560 54.000 -0.214 0.000 0.736 151 D CB -0.950 39.755 40.800 -0.158 0.000 1.084 151 D HN 1.147 nan 8.370 nan 0.000 0.429 152 G N -1.717 107.000 108.800 -0.138 0.000 2.199 152 G HA2 -0.296 3.666 3.960 0.004 0.000 0.254 152 G HA3 -0.296 3.666 3.960 0.004 0.000 0.254 152 G C 0.384 175.235 174.900 -0.082 0.000 0.982 152 G CA 0.464 45.508 45.100 -0.092 0.000 0.632 152 G HN 0.574 nan 8.290 nan 0.000 0.529 153 S N 0.458 116.095 115.700 -0.106 0.000 2.489 153 S HA 0.513 4.985 4.470 0.004 0.000 0.291 153 S C 0.013 174.572 174.600 -0.067 0.000 1.151 153 S CA -0.482 57.669 58.200 -0.083 0.000 1.082 153 S CB 2.038 65.181 63.200 -0.096 0.000 1.019 153 S HN 0.484 nan 8.310 nan 0.000 0.492 154 E N 1.710 121.892 120.200 -0.030 0.000 2.344 154 E HA 0.146 4.498 4.350 0.004 0.000 0.270 154 E C -0.221 176.386 176.600 0.011 0.000 1.021 154 E CA -0.357 56.046 56.400 0.005 0.000 0.887 154 E CB 0.478 30.185 29.700 0.013 0.000 0.997 154 E HN 0.282 nan 8.360 nan 0.000 0.429 155 R N 3.381 123.912 120.500 0.051 0.000 2.360 155 R HA 0.141 4.483 4.340 0.004 0.000 0.318 155 R C -0.008 176.339 176.300 0.079 0.000 0.950 155 R CA -0.016 56.107 56.100 0.039 0.000 0.837 155 R CB 0.879 31.186 30.300 0.012 0.000 1.165 155 R HN 0.640 nan 8.270 nan 0.000 0.458 156 Q N 1.767 121.599 119.800 0.053 0.000 2.350 156 Q HA 0.236 4.578 4.340 0.004 0.000 0.225 156 Q C -0.344 175.681 176.000 0.041 0.000 0.878 156 Q CA 0.020 55.863 55.803 0.066 0.000 0.935 156 Q CB 0.603 29.376 28.738 0.058 0.000 1.099 156 Q HN 0.502 nan 8.270 nan 0.000 0.527 157 N N 0.280 118.991 118.700 0.018 0.000 2.499 157 N HA 0.223 4.966 4.740 0.004 0.000 0.281 157 N C 0.619 176.116 175.510 -0.022 0.000 1.098 157 N CA 0.856 53.909 53.050 0.005 0.000 0.979 157 N CB 1.447 39.938 38.487 0.006 0.000 1.121 157 N HN 0.322 nan 8.380 nan 0.000 0.466 158 G N -0.047 108.738 108.800 -0.026 0.000 2.157 158 G HA2 -0.242 3.721 3.960 0.004 0.000 0.239 158 G HA3 -0.242 3.721 3.960 0.004 0.000 0.239 158 G C -0.258 174.587 174.900 -0.093 0.000 0.982 158 G CA -0.057 45.008 45.100 -0.058 0.000 0.650 158 G HN 0.454 nan 8.290 nan 0.000 0.527 159 V N 1.732 121.613 119.914 -0.055 0.000 2.432 159 V HA 0.646 4.769 4.120 0.004 0.000 0.275 159 V C 0.617 176.716 176.094 0.010 0.000 1.043 159 V CA -0.346 61.931 62.300 -0.038 0.000 0.925 159 V CB 1.594 33.461 31.823 0.074 0.000 0.985 159 V HN 0.295 nan 8.190 nan 0.000 0.466 160 L N 5.469 126.691 121.223 -0.002 0.000 2.349 160 L HA 0.548 4.890 4.340 0.004 0.000 0.278 160 L C -0.328 176.530 176.870 -0.019 0.000 0.996 160 L CA -0.325 54.517 54.840 0.004 0.000 0.825 160 L CB 1.777 43.830 42.059 -0.010 0.000 1.243 160 L HN 0.668 nan 8.230 nan 0.000 0.412 161 N N 1.311 119.974 118.700 -0.063 0.000 2.370 161 N HA 0.607 5.349 4.740 0.004 0.000 0.303 161 N C -1.118 174.193 175.510 -0.331 0.000 1.103 161 N CA -0.491 52.385 53.050 -0.289 0.000 0.848 161 N CB 2.283 40.473 38.487 -0.495 0.000 1.235 161 N HN 0.356 nan 8.380 nan 0.000 0.496 162 S N 0.757 116.174 115.700 -0.472 0.000 2.546 162 S HA 0.494 4.966 4.470 0.004 0.000 0.272 162 S C -1.865 172.609 174.600 -0.210 0.000 1.140 162 S CA -0.657 57.444 58.200 -0.165 0.000 0.920 162 S CB 0.762 63.965 63.200 0.005 0.000 1.083 162 S HN 0.481 nan 8.310 nan 0.000 0.476 163 W N 2.583 123.964 121.300 0.134 0.000 2.781 163 W HA 0.425 5.087 4.660 0.004 0.000 0.345 163 W C 0.327 176.923 176.519 0.129 0.000 1.085 163 W CA -0.805 56.632 57.345 0.153 0.000 1.198 163 W CB 1.759 31.308 29.460 0.149 0.000 1.423 163 W HN 0.757 nan 8.180 nan 0.000 0.532 164 T N -1.538 113.228 114.554 0.354 0.000 2.912 164 T HA 0.293 4.645 4.350 0.004 0.000 0.280 164 T C -0.046 174.803 174.700 0.248 0.000 0.989 164 T CA -0.652 61.581 62.100 0.222 0.000 0.995 164 T CB 1.915 70.856 68.868 0.123 0.000 1.077 164 T HN 0.162 nan 8.240 nan 0.000 0.531 165 D N 0.341 120.833 120.400 0.153 0.000 2.398 165 D HA 0.127 4.770 4.640 0.004 0.000 0.247 165 D C 0.289 176.578 176.300 -0.019 0.000 1.227 165 D CA -0.309 53.775 54.000 0.140 0.000 0.980 165 D CB 0.544 41.394 40.800 0.083 0.000 1.106 165 D HN 0.678 nan 8.370 nan 0.000 0.493 166 Q N 0.770 120.477 119.800 -0.156 0.000 2.274 166 Q HA -0.034 4.309 4.340 0.004 0.000 0.280 166 Q C -0.734 175.106 176.000 -0.266 0.000 1.047 166 Q CA 0.084 55.568 55.803 -0.532 0.000 0.907 166 Q CB 0.434 28.921 28.738 -0.418 0.000 1.171 166 Q HN 0.256 nan 8.270 nan 0.000 0.381 167 D N 1.273 121.506 120.400 -0.278 0.000 2.425 167 D HA -0.037 4.606 4.640 0.004 0.000 0.247 167 D C 0.888 177.114 176.300 -0.122 0.000 1.147 167 D CA 0.507 54.414 54.000 -0.155 0.000 0.879 167 D CB 0.889 41.605 40.800 -0.140 0.000 1.179 167 D HN 0.611 nan 8.370 nan 0.000 0.456 168 S N 2.140 117.793 115.700 -0.078 0.000 2.423 168 S HA -0.162 4.310 4.470 0.004 0.000 0.231 168 S C 2.017 176.583 174.600 -0.056 0.000 1.014 168 S CA 1.083 59.248 58.200 -0.058 0.000 0.965 168 S CB -0.351 62.827 63.200 -0.036 0.000 0.785 168 S HN 0.517 nan 8.310 nan 0.000 0.495 169 K N 2.073 122.438 120.400 -0.058 0.000 2.044 169 K HA 0.047 4.369 4.320 0.004 0.000 0.204 169 K C 1.562 178.127 176.600 -0.060 0.000 1.045 169 K CA 1.309 57.565 56.287 -0.051 0.000 0.951 169 K CB -1.047 31.428 32.500 -0.042 0.000 0.738 169 K HN 0.756 nan 8.250 nan 0.000 0.443 170 D N -2.101 118.255 120.400 -0.074 0.000 2.469 170 D HA 0.154 4.796 4.640 0.004 0.000 0.213 170 D C 0.024 176.254 176.300 -0.116 0.000 1.135 170 D CA 0.652 54.605 54.000 -0.080 0.000 0.834 170 D CB 0.287 41.053 40.800 -0.058 0.000 1.009 170 D HN 0.138 nan 8.370 nan 0.000 0.507 171 S N -0.757 114.857 115.700 -0.142 0.000 3.476 171 S HA -0.186 4.286 4.470 0.004 0.000 0.309 171 S C 0.614 175.079 174.600 -0.225 0.000 1.222 171 S CA 1.136 59.220 58.200 -0.193 0.000 0.922 171 S CB -2.583 60.500 63.200 -0.195 0.000 1.023 171 S HN 0.854 nan 8.310 nan 0.000 0.591 172 T N -1.401 113.029 114.554 -0.206 0.000 2.897 172 T HA 0.746 5.098 4.350 0.004 0.000 0.278 172 T C -0.280 174.158 174.700 -0.436 0.000 0.981 172 T CA -0.608 61.394 62.100 -0.163 0.000 0.973 172 T CB 0.988 69.817 68.868 -0.064 0.000 1.092 172 T HN 0.171 nan 8.240 nan 0.000 0.543 173 Y N -0.736 119.364 120.300 -0.333 0.000 2.549 173 Y HA 0.661 5.214 4.550 0.004 0.000 0.339 173 Y C 0.507 175.955 175.900 -0.754 0.000 1.053 173 Y CA -0.788 57.017 58.100 -0.492 0.000 1.105 173 Y CB 2.624 40.739 38.460 -0.576 0.000 1.258 173 Y HN 0.770 nan 8.280 nan 0.000 0.478 174 S N 2.376 117.988 115.700 -0.146 0.000 2.595 174 S HA 0.712 5.184 4.470 0.004 0.000 0.281 174 S C -1.344 173.434 174.600 0.297 0.000 1.117 174 S CA -0.891 57.354 58.200 0.075 0.000 0.873 174 S CB 1.996 65.241 63.200 0.074 0.000 1.108 174 S HN 0.652 nan 8.310 nan 0.000 0.477 175 M N 1.805 121.630 119.600 0.375 0.000 2.484 175 M HA 0.611 5.093 4.480 0.004 0.000 0.289 175 M C -1.633 174.738 176.300 0.119 0.000 1.206 175 M CA -0.328 55.050 55.300 0.130 0.000 0.892 175 M CB 2.150 34.795 32.600 0.074 0.000 1.712 175 M HN 0.627 nan 8.290 nan 0.000 0.462 176 S N 1.674 117.365 115.700 -0.015 0.000 2.532 176 S HA 0.694 5.166 4.470 0.004 0.000 0.299 176 S C -1.526 173.025 174.600 -0.082 0.000 1.105 176 S CA -0.439 57.809 58.200 0.079 0.000 1.018 176 S CB 1.762 65.085 63.200 0.204 0.000 1.021 176 S HN 0.702 nan 8.310 nan 0.000 0.483 177 S N 3.136 118.821 115.700 -0.024 0.000 2.605 177 S HA 0.678 5.151 4.470 0.004 0.000 0.308 177 S C -1.051 173.693 174.600 0.239 0.000 1.113 177 S CA -0.370 57.888 58.200 0.096 0.000 1.049 177 S CB 1.170 64.461 63.200 0.151 0.000 1.001 177 S HN 0.727 nan 8.310 nan 0.000 0.480 178 T N 5.626 120.251 114.554 0.118 0.000 2.792 178 T HA 0.424 4.776 4.350 0.004 0.000 0.280 178 T C -1.039 173.532 174.700 -0.215 0.000 0.990 178 T CA -0.546 61.541 62.100 -0.022 0.000 0.960 178 T CB 1.136 69.961 68.868 -0.072 0.000 0.939 178 T HN 0.589 nan 8.240 nan 0.000 0.439 179 L N 4.218 125.116 121.223 -0.542 0.000 2.276 179 L HA 0.502 4.844 4.340 0.004 0.000 0.286 179 L C -0.654 175.975 176.870 -0.402 0.000 1.024 179 L CA -0.282 54.124 54.840 -0.723 0.000 0.826 179 L CB 0.867 42.028 42.059 -1.496 0.000 1.211 179 L HN 0.620 nan 8.230 nan 0.000 0.422 180 T N 6.736 121.139 114.554 -0.251 0.000 2.749 180 T HA 0.609 4.961 4.350 0.004 0.000 0.287 180 T C 0.139 174.772 174.700 -0.111 0.000 0.970 180 T CA -0.241 61.760 62.100 -0.165 0.000 0.980 180 T CB 1.305 70.104 68.868 -0.116 0.000 0.924 180 T HN 0.476 nan 8.240 nan 0.000 0.456 181 L N 1.986 123.158 121.223 -0.085 0.000 2.257 181 L HA 0.649 4.992 4.340 0.004 0.000 0.257 181 L C 0.810 177.678 176.870 -0.002 0.000 1.033 181 L CA -1.343 53.492 54.840 -0.009 0.000 0.835 181 L CB 2.074 44.180 42.059 0.079 0.000 1.398 181 L HN 0.603 nan 8.230 nan 0.000 0.429 182 T N -3.292 111.284 114.554 0.036 0.000 2.882 182 T HA 0.158 4.511 4.350 0.004 0.000 0.287 182 T C 0.759 175.500 174.700 0.068 0.000 1.014 182 T CA -0.640 61.479 62.100 0.032 0.000 1.049 182 T CB 1.604 70.493 68.868 0.034 0.000 1.001 182 T HN 0.679 nan 8.240 nan 0.000 0.525 183 K N 0.687 121.118 120.400 0.051 0.000 2.103 183 K HA -0.205 4.117 4.320 0.004 0.000 0.207 183 K C 1.303 177.983 176.600 0.132 0.000 1.048 183 K CA 2.114 58.455 56.287 0.089 0.000 0.930 183 K CB -0.368 32.162 32.500 0.051 0.000 0.716 183 K HN 0.707 nan 8.250 nan 0.000 0.444 184 D N 0.158 120.607 120.400 0.082 0.000 2.084 184 D HA -0.177 4.465 4.640 0.004 0.000 0.196 184 D C 1.811 178.152 176.300 0.068 0.000 0.985 184 D CA 1.404 55.440 54.000 0.060 0.000 0.826 184 D CB -0.060 40.759 40.800 0.032 0.000 0.978 184 D HN 0.295 nan 8.370 nan 0.000 0.456 185 E N -0.374 119.883 120.200 0.095 0.000 2.097 185 E HA -0.267 4.085 4.350 0.004 0.000 0.196 185 E C 1.882 178.614 176.600 0.220 0.000 1.000 185 E CA 1.001 57.477 56.400 0.127 0.000 0.804 185 E CB -0.374 29.415 29.700 0.148 0.000 0.740 185 E HN 0.422 nan 8.360 nan 0.000 0.454 186 Y N 0.915 121.294 120.300 0.132 0.000 2.207 186 Y HA -0.150 4.402 4.550 0.004 0.000 0.287 186 Y C 1.799 177.819 175.900 0.199 0.000 1.156 186 Y CA 2.025 60.248 58.100 0.205 0.000 1.182 186 Y CB -0.167 38.337 38.460 0.075 0.000 0.979 186 Y HN 0.076 nan 8.280 nan 0.000 0.521 187 E N -0.238 119.983 120.200 0.037 0.000 2.427 187 E HA -0.037 4.316 4.350 0.004 0.000 0.196 187 E C 1.789 178.317 176.600 -0.121 0.000 1.028 187 E CA 0.490 56.847 56.400 -0.072 0.000 0.864 187 E CB -0.032 29.671 29.700 0.005 0.000 0.813 187 E HN 0.432 nan 8.360 nan 0.000 0.514 188 R N -0.206 120.184 120.500 -0.184 0.000 2.313 188 R HA 0.087 4.429 4.340 0.004 0.000 0.199 188 R C 0.081 176.000 176.300 -0.635 0.000 0.958 188 R CA 0.393 56.260 56.100 -0.389 0.000 1.047 188 R CB 0.167 30.180 30.300 -0.478 0.000 0.955 188 R HN 0.162 nan 8.270 nan 0.000 0.481 189 H N -1.616 117.409 119.070 -0.075 0.000 2.894 189 H HA 0.197 4.755 4.556 0.004 0.000 0.368 189 H C -0.030 175.209 175.328 -0.149 0.000 1.181 189 H CA -0.793 55.164 56.048 -0.152 0.000 1.146 189 H CB 1.762 31.363 29.762 -0.267 0.000 1.839 189 H HN -0.100 nan 8.280 nan 0.000 0.557 190 N N 0.065 118.732 118.700 -0.056 0.000 2.557 190 N HA -0.061 4.681 4.740 0.004 0.000 0.217 190 N C -0.089 175.359 175.510 -0.103 0.000 1.062 190 N CA 0.241 53.266 53.050 -0.042 0.000 0.863 190 N CB 0.861 39.329 38.487 -0.031 0.000 1.390 190 N HN 0.305 nan 8.380 nan 0.000 0.445 191 S N 0.315 115.862 115.700 -0.254 0.000 2.430 191 S HA 0.356 4.828 4.470 0.004 0.000 0.289 191 S C -1.504 172.769 174.600 -0.546 0.000 1.143 191 S CA -0.455 57.570 58.200 -0.291 0.000 1.067 191 S CB -0.083 63.000 63.200 -0.195 0.000 0.964 191 S HN 0.197 nan 8.310 nan 0.000 0.485 192 Y N 2.853 122.895 120.300 -0.429 0.000 2.328 192 Y HA 0.414 4.966 4.550 0.004 0.000 0.336 192 Y C 0.556 176.315 175.900 -0.235 0.000 0.960 192 Y CA -0.615 57.261 58.100 -0.375 0.000 1.134 192 Y CB 2.143 40.174 38.460 -0.715 0.000 1.166 192 Y HN 0.459 nan 8.280 nan 0.000 0.464 193 T N 2.645 117.231 114.554 0.053 0.000 2.848 193 T HA 0.273 4.625 4.350 0.004 0.000 0.285 193 T C -1.247 173.375 174.700 -0.130 0.000 0.995 193 T CA -0.578 61.508 62.100 -0.023 0.000 0.970 193 T CB 1.045 69.872 68.868 -0.068 0.000 0.976 193 T HN 0.729 nan 8.240 nan 0.000 0.441 194 c N 4.364 122.767 118.600 -0.327 0.000 2.251 194 c HA 0.602 5.174 4.570 0.004 0.000 0.323 194 c C 0.110 173.962 174.090 -0.396 0.000 1.241 194 c CA -0.498 55.403 56.329 -0.713 0.000 1.601 194 c CB -1.019 41.018 42.510 -0.789 0.000 2.251 194 c HN 0.988 nan 8.230 nan 0.000 0.488 195 E N 4.252 124.238 120.200 -0.358 0.000 2.171 195 E HA 0.682 5.034 4.350 0.004 0.000 0.271 195 E C -0.847 175.634 176.600 -0.199 0.000 0.916 195 E CA -0.299 55.973 56.400 -0.214 0.000 0.774 195 E CB 1.703 31.316 29.700 -0.146 0.000 1.128 195 E HN 0.895 nan 8.360 nan 0.000 0.403 196 A N 3.358 126.084 122.820 -0.156 0.000 2.355 196 A HA 0.569 4.892 4.320 0.004 0.000 0.317 196 A C -0.716 176.821 177.584 -0.079 0.000 1.094 196 A CA -0.618 51.337 52.037 -0.137 0.000 0.764 196 A CB 1.875 20.767 19.000 -0.179 0.000 1.230 196 A HN 0.547 nan 8.150 nan 0.000 0.448 197 T N 2.858 117.382 114.554 -0.050 0.000 2.772 197 T HA 0.532 4.884 4.350 0.004 0.000 0.288 197 T C -0.714 174.007 174.700 0.036 0.000 0.994 197 T CA -0.063 62.029 62.100 -0.013 0.000 0.951 197 T CB 0.171 69.028 68.868 -0.019 0.000 0.933 197 T HN 0.684 nan 8.240 nan 0.000 0.447 198 H N 1.758 120.781 119.070 -0.079 0.000 2.961 198 H HA 0.318 4.876 4.556 0.004 0.000 0.371 198 H C 0.767 176.075 175.328 -0.033 0.000 1.190 198 H CA -0.713 55.291 56.048 -0.074 0.000 1.138 198 H CB 2.031 31.729 29.762 -0.107 0.000 1.816 198 H HN 0.572 nan 8.280 nan 0.000 0.551 199 K N 1.003 121.092 120.400 -0.518 0.000 2.160 199 K HA -0.130 4.192 4.320 0.004 0.000 0.206 199 K C 1.235 177.765 176.600 -0.117 0.000 1.047 199 K CA 2.127 58.233 56.287 -0.302 0.000 0.930 199 K CB -0.089 32.192 32.500 -0.365 0.000 0.720 199 K HN 0.637 nan 8.250 nan 0.000 0.450 200 T N -2.104 112.449 114.554 -0.001 0.000 3.163 200 T HA 0.018 4.371 4.350 0.004 0.000 0.260 200 T C 0.646 175.405 174.700 0.098 0.000 1.156 200 T CA 0.154 62.337 62.100 0.137 0.000 1.072 200 T CB 0.107 69.157 68.868 0.303 0.000 0.937 200 T HN 0.067 nan 8.240 nan 0.000 0.528 201 S N -0.958 114.782 115.700 0.067 0.000 2.546 201 S HA 0.451 4.923 4.470 0.004 0.000 0.272 201 S C 0.847 175.458 174.600 0.018 0.000 1.140 201 S CA -0.569 57.656 58.200 0.042 0.000 0.920 201 S CB 1.730 64.956 63.200 0.044 0.000 1.083 201 S HN 0.188 nan 8.310 nan 0.000 0.476 202 T N 2.601 117.161 114.554 0.011 0.000 2.701 202 T HA 0.005 4.357 4.350 0.004 0.000 0.263 202 T C 1.089 175.788 174.700 -0.002 0.000 1.040 202 T CA 1.533 63.633 62.100 0.001 0.000 1.147 202 T CB -0.410 68.459 68.868 0.002 0.000 0.865 202 T HN 0.841 nan 8.240 nan 0.000 0.426 203 S N 1.747 117.446 115.700 -0.001 0.000 2.652 203 S HA 0.465 4.937 4.470 0.004 0.000 0.270 203 S C -2.895 171.699 174.600 -0.010 0.000 1.243 203 S CA -1.614 56.582 58.200 -0.007 0.000 0.999 203 S CB 0.699 63.895 63.200 -0.008 0.000 0.973 203 S HN -0.012 nan 8.310 nan 0.000 0.544 204 P HA 0.253 nan 4.420 nan 0.000 0.269 204 P C -0.906 176.375 177.300 -0.032 0.000 1.209 204 P CA -0.067 63.015 63.100 -0.029 0.000 0.776 204 P CB 0.188 31.864 31.700 -0.039 0.000 0.876 205 I N 2.845 123.389 120.570 -0.043 0.000 2.304 205 I HA 0.291 4.463 4.170 0.004 0.000 0.291 205 I C 0.327 176.400 176.117 -0.074 0.000 1.018 205 I CA -0.581 60.690 61.300 -0.048 0.000 1.260 205 I CB 0.802 38.771 38.000 -0.051 0.000 1.390 205 I HN 0.106 nan 8.210 nan 0.000 0.475 206 V N 3.530 123.406 119.914 -0.064 0.000 3.040 206 V HA 0.740 4.862 4.120 0.004 0.000 0.312 206 V C -0.797 175.260 176.094 -0.062 0.000 1.115 206 V CA -0.752 61.501 62.300 -0.079 0.000 0.998 206 V CB 2.489 34.270 31.823 -0.071 0.000 1.042 206 V HN 0.528 nan 8.190 nan 0.000 0.433 207 K N 1.416 121.774 120.400 -0.071 0.000 2.535 207 K HA 0.778 5.100 4.320 0.004 0.000 0.251 207 K C -1.211 175.387 176.600 -0.004 0.000 0.942 207 K CA -0.246 56.021 56.287 -0.034 0.000 0.798 207 K CB 2.274 34.748 32.500 -0.043 0.000 1.267 207 K HN 1.029 nan 8.250 nan 0.000 0.434 208 S N 1.456 117.182 115.700 0.044 0.000 2.697 208 S HA 0.826 5.298 4.470 0.004 0.000 0.289 208 S C -1.281 173.435 174.600 0.193 0.000 1.149 208 S CA -0.825 57.414 58.200 0.065 0.000 0.850 208 S CB 1.453 64.647 63.200 -0.010 0.000 1.151 208 S HN 0.507 nan 8.310 nan 0.000 0.491 209 F N -0.774 119.241 119.950 0.109 0.000 2.693 209 F HA 0.711 5.240 4.527 0.004 0.000 0.309 209 F C -1.621 174.276 175.800 0.162 0.000 1.129 209 F CA -0.943 57.121 58.000 0.107 0.000 0.948 209 F CB 0.793 39.850 39.000 0.095 0.000 1.315 209 F HN 0.344 nan 8.300 nan 0.000 0.447 210 N N 1.286 120.177 118.700 0.320 0.000 2.417 210 N HA 0.364 5.107 4.740 0.004 0.000 0.300 210 N C 0.396 176.140 175.510 0.390 0.000 1.102 210 N CA -0.823 52.354 53.050 0.212 0.000 0.886 210 N CB 2.296 40.856 38.487 0.121 0.000 1.203 210 N HN 0.835 nan 8.380 nan 0.000 0.496 211 R N 0.701 121.373 120.500 0.287 0.000 2.341 211 R HA -0.065 4.277 4.340 0.004 0.000 0.213 211 R C -0.559 175.836 176.300 0.158 0.000 1.082 211 R CA 0.796 57.041 56.100 0.241 0.000 1.017 211 R CB -0.231 30.082 30.300 0.022 0.000 0.860 211 R HN 0.551 nan 8.270 nan 0.000 0.473 212 N N -0.109 118.672 118.700 0.134 0.000 2.682 212 N HA 0.419 5.161 4.740 0.004 0.000 0.252 212 N C -1.276 174.285 175.510 0.086 0.000 1.081 212 N CA -0.362 52.742 53.050 0.090 0.000 0.844 212 N CB 1.743 40.263 38.487 0.056 0.000 1.167 212 N HN 0.124 nan 8.380 nan 0.000 0.523 213 A N 0.000 122.871 122.820 0.085 0.000 2.254 213 A HA 0.000 4.322 4.320 0.004 0.000 0.244 213 A CA 0.000 52.078 52.037 0.068 0.000 0.836 213 A CB 0.000 19.047 19.000 0.079 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486