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 2w7q_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAAVQRLTGL LNKAQTLTAR FSQLTLDGSG TRLQETAGQL SLKRPGLFRW DATA SEQUENCE HTDAPNEQLL ISNXEKVWLY DPDLEQVTIQ KLDQRLTQTP ALLLSGDISK DATA SEQUENCE ISESFAITYK EGGNVVDFVL KPKXXXXLFD TLRLSFRSGK VNDMQMIDGV DATA SEQUENCE GQRTNILFFD VKMNEALDAK QFTFDVPPGV DVIQE 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.654 174.600 0.089 0.000 1.055 20 S CA 0.000 58.241 58.200 0.069 0.000 1.107 20 S CB 0.000 63.245 63.200 0.074 0.000 0.593 21 A N 0.781 123.674 122.820 0.120 0.000 1.877 21 A HA 0.183 4.505 4.320 0.004 0.000 0.216 21 A C 2.188 179.897 177.584 0.207 0.000 1.186 21 A CA 2.441 54.575 52.037 0.163 0.000 0.620 21 A CB -1.383 17.739 19.000 0.204 0.000 0.822 21 A HN 1.114 nan 8.150 nan 0.000 0.443 22 A N -0.556 122.446 122.820 0.303 0.000 1.877 22 A HA 0.004 4.326 4.320 0.004 0.000 0.216 22 A C 2.242 179.947 177.584 0.202 0.000 1.186 22 A CA 1.790 54.048 52.037 0.369 0.000 0.620 22 A CB -1.061 18.220 19.000 0.469 0.000 0.822 22 A HN 0.401 nan 8.150 nan 0.000 0.443 23 V N 1.401 121.397 119.914 0.137 0.000 2.252 23 V HA -0.405 3.717 4.120 0.004 0.000 0.249 23 V C 2.907 178.999 176.094 -0.004 0.000 1.056 23 V CA 2.561 64.893 62.300 0.054 0.000 1.022 23 V CB -1.185 30.667 31.823 0.048 0.000 0.641 23 V HN 0.923 nan 8.190 nan 0.000 0.445 24 Q N 0.331 120.133 119.800 0.004 0.000 2.124 24 Q HA -0.293 4.049 4.340 0.004 0.000 0.202 24 Q C 2.243 178.203 176.000 -0.066 0.000 0.977 24 Q CA 2.071 57.859 55.803 -0.025 0.000 0.850 24 Q CB -0.445 28.290 28.738 -0.004 0.000 0.901 24 Q HN 0.461 nan 8.270 nan 0.000 0.429 25 R N 0.531 120.979 120.500 -0.087 0.000 2.081 25 R HA -0.107 4.236 4.340 0.004 0.000 0.235 25 R C 2.141 178.367 176.300 -0.123 0.000 1.131 25 R CA 1.318 57.325 56.100 -0.156 0.000 0.960 25 R CB -0.607 29.407 30.300 -0.477 0.000 0.856 25 R HN 0.428 nan 8.270 nan 0.000 0.436 26 L N -0.129 120.985 121.223 -0.181 0.000 2.027 26 L HA -0.086 4.256 4.340 0.004 0.000 0.206 26 L C 2.266 178.926 176.870 -0.351 0.000 1.074 26 L CA 2.586 57.071 54.840 -0.590 0.000 0.745 26 L CB -1.261 40.307 42.059 -0.820 0.000 0.898 26 L HN 0.375 nan 8.230 nan 0.000 0.433 27 T N -1.410 113.021 114.554 -0.206 0.000 2.746 27 T HA -0.120 4.232 4.350 0.004 0.000 0.267 27 T C 1.902 176.525 174.700 -0.128 0.000 1.039 27 T CA 1.481 63.499 62.100 -0.137 0.000 1.142 27 T CB -0.752 68.064 68.868 -0.085 0.000 0.866 27 T HN 0.516 nan 8.240 nan 0.000 0.444 28 G N 1.060 109.780 108.800 -0.132 0.000 2.440 28 G HA2 -0.082 3.881 3.960 0.004 0.000 0.218 28 G HA3 -0.082 3.881 3.960 0.004 0.000 0.218 28 G C 1.592 176.403 174.900 -0.149 0.000 1.154 28 G CA 0.891 45.923 45.100 -0.114 0.000 0.767 28 G HN 0.541 nan 8.290 nan 0.000 0.552 29 L N -0.267 120.798 121.223 -0.262 0.000 2.027 29 L HA 0.053 4.395 4.340 0.004 0.000 0.206 29 L C 2.904 179.662 176.870 -0.187 0.000 1.074 29 L CA 0.591 55.202 54.840 -0.381 0.000 0.745 29 L CB -0.316 41.153 42.059 -0.983 0.000 0.898 29 L HN 0.168 nan 8.230 nan 0.000 0.433 30 L N -0.453 120.690 121.223 -0.132 0.000 2.093 30 L HA -0.177 4.166 4.340 0.004 0.000 0.208 30 L C 2.083 178.958 176.870 0.009 0.000 1.085 30 L CA 0.819 55.679 54.840 0.033 0.000 0.755 30 L CB -0.565 41.506 42.059 0.020 0.000 0.904 30 L HN 0.324 nan 8.230 nan 0.000 0.435 31 N N 0.199 118.879 118.700 -0.032 0.000 2.519 31 N HA -0.150 4.593 4.740 0.004 0.000 0.186 31 N C 1.546 177.051 175.510 -0.008 0.000 1.062 31 N CA 0.878 53.916 53.050 -0.020 0.000 0.910 31 N CB -0.117 38.351 38.487 -0.031 0.000 0.958 31 N HN 0.329 nan 8.380 nan 0.000 0.445 32 K N 0.188 120.584 120.400 -0.007 0.000 2.288 32 K HA 0.102 4.424 4.320 0.004 0.000 0.201 32 K C 0.364 176.980 176.600 0.026 0.000 1.048 32 K CA 0.469 56.761 56.287 0.008 0.000 0.956 32 K CB 0.177 32.682 32.500 0.008 0.000 0.746 32 K HN 0.062 nan 8.250 nan 0.000 0.461 33 A N 1.791 124.634 122.820 0.040 0.000 2.923 33 A HA 0.092 4.414 4.320 0.004 0.000 0.306 33 A C 0.804 178.410 177.584 0.037 0.000 1.542 33 A CA -0.409 51.655 52.037 0.044 0.000 1.225 33 A CB 0.302 19.338 19.000 0.060 0.000 1.147 33 A HN 0.078 nan 8.150 nan 0.000 0.542 34 Q N 0.620 120.437 119.800 0.030 0.000 2.119 34 Q HA -0.052 4.290 4.340 0.004 0.000 0.201 34 Q C 1.010 177.035 176.000 0.041 0.000 0.972 34 Q CA 1.829 57.649 55.803 0.028 0.000 0.847 34 Q CB -0.211 28.540 28.738 0.021 0.000 0.903 34 Q HN 0.848 nan 8.270 nan 0.000 0.433 35 T N -2.103 112.478 114.554 0.045 0.000 2.907 35 T HA 0.673 5.025 4.350 0.004 0.000 0.292 35 T C -0.882 173.845 174.700 0.045 0.000 1.043 35 T CA -0.931 61.207 62.100 0.063 0.000 1.003 35 T CB 1.963 70.869 68.868 0.064 0.000 1.084 35 T HN 0.047 nan 8.240 nan 0.000 0.483 36 L N 1.586 122.837 121.223 0.047 0.000 2.549 36 L HA 0.754 5.096 4.340 0.004 0.000 0.259 36 L C -0.703 176.155 176.870 -0.020 0.000 0.934 36 L CA -0.105 54.738 54.840 0.004 0.000 0.865 36 L CB 2.337 44.389 42.059 -0.011 0.000 1.352 36 L HN 1.209 nan 8.230 nan 0.000 0.410 37 T N 1.841 116.364 114.554 -0.052 0.000 2.907 37 T HA 1.015 5.367 4.350 0.004 0.000 0.292 37 T C -0.570 174.063 174.700 -0.111 0.000 1.043 37 T CA -0.155 61.894 62.100 -0.087 0.000 1.003 37 T CB 1.942 70.755 68.868 -0.091 0.000 1.084 37 T HN 1.365 nan 8.240 nan 0.000 0.483 38 A N 1.859 124.598 122.820 -0.136 0.000 2.605 38 A HA 0.752 5.074 4.320 0.004 0.000 0.294 38 A C -0.760 176.706 177.584 -0.196 0.000 1.062 38 A CA -1.116 50.830 52.037 -0.152 0.000 0.682 38 A CB 1.382 20.293 19.000 -0.148 0.000 1.278 38 A HN 0.756 nan 8.150 nan 0.000 0.410 39 R N -0.034 120.218 120.500 -0.413 0.000 2.528 39 R HA 0.700 5.042 4.340 0.004 0.000 0.271 39 R C -0.936 175.084 176.300 -0.466 0.000 1.056 39 R CA -0.110 55.610 56.100 -0.633 0.000 1.117 39 R CB 0.658 30.315 30.300 -1.073 0.000 1.085 39 R HN 0.796 nan 8.270 nan 0.000 0.530 40 F N -2.226 117.508 119.950 -0.360 0.000 2.576 40 F HA 0.579 5.108 4.527 0.003 0.000 0.313 40 F C -0.554 175.275 175.800 0.048 0.000 1.078 40 F CA -1.016 56.923 58.000 -0.101 0.000 0.921 40 F CB 1.983 40.909 39.000 -0.122 0.000 1.232 40 F HN 0.297 nan 8.300 nan 0.000 0.459 41 S N 2.137 118.048 115.700 0.351 0.000 2.532 41 S HA 0.484 4.957 4.470 0.004 0.000 0.299 41 S C -1.448 173.310 174.600 0.263 0.000 1.105 41 S CA -0.420 57.921 58.200 0.236 0.000 1.018 41 S CB 1.478 64.780 63.200 0.170 0.000 1.021 41 S HN 0.984 nan 8.310 nan 0.000 0.483 42 Q N 4.605 124.571 119.800 0.277 0.000 2.337 42 Q HA 0.663 5.006 4.340 0.004 0.000 0.270 42 Q C -1.975 174.108 176.000 0.138 0.000 1.043 42 Q CA -0.767 55.174 55.803 0.230 0.000 0.794 42 Q CB 1.405 30.352 28.738 0.349 0.000 1.281 42 Q HN 0.743 nan 8.270 nan 0.000 0.446 43 L N 2.770 124.042 121.223 0.081 0.000 2.356 43 L HA 0.567 4.909 4.340 0.004 0.000 0.277 43 L C -0.831 176.064 176.870 0.041 0.000 0.996 43 L CA -0.545 54.328 54.840 0.055 0.000 0.822 43 L CB 2.513 44.591 42.059 0.033 0.000 1.256 43 L HN 0.663 nan 8.230 nan 0.000 0.413 44 T N 3.983 118.562 114.554 0.042 0.000 2.812 44 T HA 0.553 4.906 4.350 0.004 0.000 0.282 44 T C -0.931 173.783 174.700 0.023 0.000 0.990 44 T CA -0.326 61.791 62.100 0.030 0.000 0.960 44 T CB 1.650 70.541 68.868 0.039 0.000 0.948 44 T HN 0.244 nan 8.240 nan 0.000 0.438 45 L N 5.417 126.649 121.223 0.016 0.000 2.319 45 L HA 0.463 4.805 4.340 0.004 0.000 0.281 45 L C 0.159 177.038 176.870 0.014 0.000 1.005 45 L CA -0.657 54.192 54.840 0.014 0.000 0.828 45 L CB 0.911 42.977 42.059 0.012 0.000 1.227 45 L HN 0.647 nan 8.230 nan 0.000 0.415 46 D N 3.254 123.663 120.400 0.015 0.000 2.346 46 D HA -0.014 4.628 4.640 0.004 0.000 0.236 46 D C 1.042 177.350 176.300 0.014 0.000 1.259 46 D CA 0.457 54.466 54.000 0.015 0.000 0.898 46 D CB 1.042 41.851 40.800 0.016 0.000 1.178 46 D HN 0.651 nan 8.370 nan 0.000 0.457 47 G N -0.184 108.625 108.800 0.015 0.000 2.442 47 G HA2 -0.298 3.664 3.960 0.004 0.000 0.219 47 G HA3 -0.298 3.664 3.960 0.004 0.000 0.219 47 G C 1.578 176.487 174.900 0.014 0.000 1.141 47 G CA 1.515 46.624 45.100 0.016 0.000 0.763 47 G HN 0.644 nan 8.290 nan 0.000 0.554 48 S N -0.358 115.350 115.700 0.013 0.000 2.481 48 S HA 0.290 4.763 4.470 0.004 0.000 0.231 48 S C 1.962 176.568 174.600 0.010 0.000 0.996 48 S CA 1.115 59.321 58.200 0.011 0.000 0.942 48 S CB -0.289 62.918 63.200 0.011 0.000 0.768 48 S HN 1.648 nan 8.310 nan 0.000 0.520 49 G N 0.855 109.661 108.800 0.011 0.000 2.143 49 G HA2 -0.278 3.684 3.960 0.004 0.000 0.248 49 G HA3 -0.278 3.684 3.960 0.004 0.000 0.248 49 G C 0.616 175.522 174.900 0.009 0.000 0.991 49 G CA 0.856 45.962 45.100 0.010 0.000 0.689 49 G HN 1.214 nan 8.290 nan 0.000 0.522 50 T N -3.367 111.193 114.554 0.010 0.000 3.040 50 T HA 0.511 4.864 4.350 0.004 0.000 0.266 50 T C 0.722 175.429 174.700 0.010 0.000 1.005 50 T CA 0.091 62.196 62.100 0.009 0.000 0.906 50 T CB 0.695 69.568 68.868 0.009 0.000 1.082 50 T HN 0.416 nan 8.240 nan 0.000 0.531 51 R N 0.704 121.211 120.500 0.012 0.000 2.480 51 R HA 0.725 5.067 4.340 0.004 0.000 0.306 51 R C -1.905 174.405 176.300 0.016 0.000 0.958 51 R CA -0.771 55.337 56.100 0.014 0.000 0.861 51 R CB 2.035 32.344 30.300 0.016 0.000 1.171 51 R HN 0.220 nan 8.270 nan 0.000 0.445 52 L N 2.537 123.770 121.223 0.016 0.000 2.409 52 L HA 0.459 4.801 4.340 0.004 0.000 0.272 52 L C -1.499 175.385 176.870 0.023 0.000 0.980 52 L CA -0.362 54.489 54.840 0.019 0.000 0.826 52 L CB 1.948 44.016 42.059 0.015 0.000 1.268 52 L HN 0.595 nan 8.230 nan 0.000 0.407 53 Q N 2.600 122.419 119.800 0.031 0.000 2.321 53 Q HA 0.554 4.896 4.340 0.004 0.000 0.270 53 Q C -1.466 174.564 176.000 0.050 0.000 1.032 53 Q CA -0.474 55.352 55.803 0.038 0.000 0.784 53 Q CB 1.797 30.561 28.738 0.044 0.000 1.264 53 Q HN 0.683 nan 8.270 nan 0.000 0.448 54 E N 1.424 121.651 120.200 0.046 0.000 2.191 54 E HA 0.703 5.055 4.350 0.004 0.000 0.278 54 E C -0.906 175.736 176.600 0.070 0.000 0.972 54 E CA -0.614 55.820 56.400 0.056 0.000 0.804 54 E CB 1.685 31.404 29.700 0.032 0.000 1.110 54 E HN 0.625 nan 8.360 nan 0.000 0.394 55 T N -0.166 114.455 114.554 0.112 0.000 2.896 55 T HA 0.863 5.215 4.350 0.004 0.000 0.297 55 T C -0.568 174.182 174.700 0.084 0.000 1.108 55 T CA -0.683 61.491 62.100 0.123 0.000 1.004 55 T CB 1.622 70.623 68.868 0.222 0.000 1.159 55 T HN 0.887 nan 8.240 nan 0.000 0.499 56 A N -0.287 122.467 122.820 -0.111 0.000 2.594 56 A HA 1.086 5.409 4.320 0.004 0.000 0.291 56 A C 0.079 177.092 177.584 -0.951 0.000 1.105 56 A CA -0.263 51.466 52.037 -0.513 0.000 0.694 56 A CB 1.412 20.237 19.000 -0.292 0.000 1.291 56 A HN 2.023 nan 8.150 nan 0.000 0.410 57 G N -0.769 107.012 108.800 -1.699 0.000 2.392 57 G HA2 0.492 4.454 3.960 0.004 0.000 0.260 57 G HA3 0.492 4.454 3.960 0.004 0.000 0.260 57 G C -1.707 172.528 174.900 -1.108 0.000 1.226 57 G CA -0.046 44.311 45.100 -1.238 0.000 0.913 57 G HN 0.860 nan 8.290 nan 0.000 0.483 58 Q N -0.475 118.999 119.800 -0.544 0.000 2.372 58 Q HA 0.636 4.978 4.340 0.004 0.000 0.273 58 Q C -1.843 174.086 176.000 -0.118 0.000 1.078 58 Q CA -0.819 54.817 55.803 -0.278 0.000 0.806 58 Q CB 2.628 31.219 28.738 -0.245 0.000 1.332 58 Q HN 0.693 nan 8.270 nan 0.000 0.435 59 L N 1.647 122.824 121.223 -0.077 0.000 2.317 59 L HA 0.642 4.984 4.340 0.004 0.000 0.281 59 L C -1.429 175.365 176.870 -0.126 0.000 1.024 59 L CA 0.233 55.029 54.840 -0.073 0.000 0.810 59 L CB 2.080 44.160 42.059 0.034 0.000 1.240 59 L HN 0.527 nan 8.230 nan 0.000 0.427 60 S N 5.180 120.785 115.700 -0.158 0.000 2.542 60 S HA 0.872 5.345 4.470 0.004 0.000 0.293 60 S C -1.446 173.209 174.600 0.092 0.000 1.089 60 S CA -0.574 57.584 58.200 -0.071 0.000 0.961 60 S CB 1.842 64.913 63.200 -0.215 0.000 1.062 60 S HN 0.714 nan 8.310 nan 0.000 0.483 61 L N 1.968 123.321 121.223 0.216 0.000 2.434 61 L HA 0.761 5.104 4.340 0.004 0.000 0.260 61 L C -1.442 175.583 176.870 0.259 0.000 0.983 61 L CA -0.461 54.537 54.840 0.264 0.000 0.820 61 L CB 1.795 43.954 42.059 0.167 0.000 1.361 61 L HN 0.781 nan 8.230 nan 0.000 0.410 62 K N 3.678 124.141 120.400 0.104 0.000 2.581 62 K HA 0.547 4.869 4.320 0.004 0.000 0.249 62 K C -1.176 175.403 176.600 -0.035 0.000 0.966 62 K CA -0.604 55.716 56.287 0.054 0.000 0.811 62 K CB 1.529 34.090 32.500 0.103 0.000 1.223 62 K HN 0.779 nan 8.250 nan 0.000 0.438 63 R N 3.374 123.873 120.500 -0.001 0.000 2.490 63 R HA 0.281 4.623 4.340 0.004 0.000 0.280 63 R C -2.112 174.173 176.300 -0.024 0.000 1.077 63 R CA -1.610 54.481 56.100 -0.016 0.000 1.065 63 R CB 0.250 30.549 30.300 -0.002 0.000 1.003 63 R HN 0.447 nan 8.270 nan 0.000 0.470 64 P HA 0.172 nan 4.420 nan 0.000 0.290 64 P C 0.002 177.266 177.300 -0.060 0.000 1.276 64 P CA -0.408 62.670 63.100 -0.036 0.000 0.808 64 P CB 1.363 33.047 31.700 -0.026 0.000 0.966 65 G N 1.517 110.286 108.800 -0.050 0.000 2.323 65 G HA2 -0.184 3.778 3.960 0.004 0.000 0.292 65 G HA3 -0.184 3.778 3.960 0.004 0.000 0.292 65 G C -0.596 174.250 174.900 -0.090 0.000 1.040 65 G CA -0.060 45.009 45.100 -0.052 0.000 0.942 65 G HN 0.472 nan 8.290 nan 0.000 0.506 66 L N -0.995 120.129 121.223 -0.165 0.000 2.431 66 L HA 0.916 5.258 4.340 0.004 0.000 0.266 66 L C -0.368 176.336 176.870 -0.277 0.000 0.978 66 L CA -1.006 53.585 54.840 -0.415 0.000 0.822 66 L CB 2.253 43.735 42.059 -0.962 0.000 1.310 66 L HN 0.268 nan 8.230 nan 0.000 0.409 67 F N 2.476 122.287 119.950 -0.231 0.000 2.665 67 F HA 0.698 5.226 4.527 0.003 0.000 0.308 67 F C -1.262 174.824 175.800 0.477 0.000 1.112 67 F CA -0.562 57.562 58.000 0.207 0.000 0.972 67 F CB 1.520 40.584 39.000 0.106 0.000 1.295 67 F HN 0.467 nan 8.300 nan 0.000 0.440 68 R N 5.415 125.918 120.500 0.006 0.000 2.574 68 R HA 0.308 4.651 4.340 0.004 0.000 0.288 68 R C -2.430 173.805 176.300 -0.108 0.000 1.004 68 R CA -0.621 55.550 56.100 0.119 0.000 0.895 68 R CB 1.634 31.993 30.300 0.098 0.000 1.191 68 R HN 0.839 nan 8.270 nan 0.000 0.444 69 W N 6.595 127.891 121.300 -0.008 0.000 2.463 69 W HA 0.271 4.932 4.660 0.003 0.000 0.316 69 W C -1.786 174.904 176.519 0.284 0.000 1.004 69 W CA -0.668 56.742 57.345 0.108 0.000 1.309 69 W CB 1.201 30.805 29.460 0.239 0.000 1.288 69 W HN 0.731 nan 8.180 nan 0.000 0.423 70 H N 3.900 122.988 119.070 0.030 0.000 2.587 70 H HA 0.367 4.926 4.556 0.005 0.000 0.325 70 H C -0.679 174.623 175.328 -0.042 0.000 1.012 70 H CA -0.143 55.931 56.048 0.044 0.000 1.213 70 H CB 1.424 31.180 29.762 -0.011 0.000 1.431 70 H HN 0.029 nan 8.280 nan 0.000 0.492 71 T N 4.706 119.457 114.554 0.328 0.000 2.867 71 T HA 0.081 4.434 4.350 0.004 0.000 0.282 71 T C -0.363 174.355 174.700 0.031 0.000 1.000 71 T CA -0.830 61.354 62.100 0.139 0.000 1.042 71 T CB 0.961 69.991 68.868 0.270 0.000 0.973 71 T HN 0.586 nan 8.240 nan 0.000 0.465 72 D N 1.978 122.297 120.400 -0.135 0.000 2.341 72 D HA 0.403 5.045 4.640 0.004 0.000 0.245 72 D C 0.405 176.671 176.300 -0.057 0.000 1.106 72 D CA -0.224 53.683 54.000 -0.155 0.000 0.905 72 D CB 0.794 41.474 40.800 -0.201 0.000 1.202 72 D HN 0.677 nan 8.370 nan 0.000 0.426 73 A N 3.238 126.031 122.820 -0.044 0.000 2.561 73 A HA 0.147 4.470 4.320 0.004 0.000 0.234 73 A C -1.166 176.400 177.584 -0.030 0.000 1.055 73 A CA -0.567 51.456 52.037 -0.022 0.000 0.756 73 A CB -0.073 18.914 19.000 -0.022 0.000 0.986 73 A HN 0.477 nan 8.150 nan 0.000 0.505 74 P HA 0.068 nan 4.420 nan 0.000 0.257 74 P C -0.281 177.022 177.300 0.006 0.000 1.281 74 P CA 0.303 63.400 63.100 -0.004 0.000 0.826 74 P CB 0.181 31.879 31.700 -0.003 0.000 1.237 75 N N 0.773 119.482 118.700 0.016 0.000 2.535 75 N HA 0.076 4.818 4.740 0.004 0.000 0.294 75 N C -0.036 175.505 175.510 0.052 0.000 1.408 75 N CA -0.169 52.903 53.050 0.037 0.000 0.927 75 N CB 0.878 39.400 38.487 0.058 0.000 1.276 75 N HN 0.350 nan 8.380 nan 0.000 0.505 76 E N 1.750 121.969 120.200 0.033 0.000 2.384 76 E HA 0.035 4.387 4.350 0.004 0.000 0.266 76 E C -0.374 176.255 176.600 0.049 0.000 1.012 76 E CA 0.255 56.691 56.400 0.059 0.000 0.901 76 E CB 0.726 30.456 29.700 0.049 0.000 0.967 76 E HN 0.254 nan 8.360 nan 0.000 0.435 77 Q N 3.997 123.874 119.800 0.129 0.000 2.479 77 Q HA 0.359 4.702 4.340 0.004 0.000 0.276 77 Q C -2.307 173.803 176.000 0.183 0.000 0.989 77 Q CA -0.932 54.932 55.803 0.102 0.000 0.864 77 Q CB 1.178 30.004 28.738 0.145 0.000 1.444 77 Q HN 0.502 nan 8.270 nan 0.000 0.388 78 L N 3.881 125.201 121.223 0.162 0.000 2.376 78 L HA 0.664 5.006 4.340 0.004 0.000 0.275 78 L C -2.103 175.022 176.870 0.425 0.000 0.987 78 L CA -0.411 54.529 54.840 0.166 0.000 0.828 78 L CB 1.767 43.848 42.059 0.037 0.000 1.249 78 L HN 0.775 nan 8.230 nan 0.000 0.409 79 L N 5.478 126.969 121.223 0.447 0.000 2.365 79 L HA 0.718 5.060 4.340 0.004 0.000 0.273 79 L C -1.427 175.732 176.870 0.482 0.000 1.000 79 L CA -0.498 54.630 54.840 0.481 0.000 0.819 79 L CB 1.546 43.878 42.059 0.454 0.000 1.284 79 L HN 0.540 nan 8.230 nan 0.000 0.418 80 I N 3.169 123.987 120.570 0.413 0.000 2.608 80 I HA 0.469 4.642 4.170 0.004 0.000 0.295 80 I C -0.482 175.910 176.117 0.458 0.000 1.049 80 I CA -0.325 61.221 61.300 0.411 0.000 1.063 80 I CB 2.008 40.129 38.000 0.202 0.000 1.248 80 I HN 0.612 nan 8.210 nan 0.000 0.424 81 S N 5.458 121.433 115.700 0.457 0.000 2.548 81 S HA 0.785 5.257 4.470 0.004 0.000 0.286 81 S C -1.006 173.746 174.600 0.255 0.000 1.098 81 S CA -0.397 57.997 58.200 0.322 0.000 0.930 81 S CB 2.015 65.276 63.200 0.103 0.000 1.070 81 S HN 0.783 nan 8.310 nan 0.000 0.480 85 K N 1.117 121.403 120.400 -0.189 0.000 2.208 85 K HA 0.678 5.001 4.320 0.004 0.000 0.247 85 K C -0.993 175.301 176.600 -0.510 0.000 0.953 85 K CA -0.545 55.481 56.287 -0.436 0.000 0.837 85 K CB 1.959 34.087 32.500 -0.620 0.000 1.131 85 K HN -0.103 nan 8.250 nan 0.000 0.431 86 V N 2.897 122.424 119.914 -0.644 0.000 2.709 86 V HA 0.475 4.598 4.120 0.004 0.000 0.308 86 V C -1.210 174.580 176.094 -0.507 0.000 1.062 86 V CA -0.806 61.276 62.300 -0.364 0.000 0.901 86 V CB 1.671 33.389 31.823 -0.175 0.000 1.003 86 V HN 0.740 nan 8.190 nan 0.000 0.425 87 W N 5.275 126.462 121.300 -0.187 0.000 2.471 87 W HA 0.633 5.295 4.660 0.003 0.000 0.318 87 W C -1.019 175.454 176.519 -0.076 0.000 1.034 87 W CA -0.747 56.401 57.345 -0.328 0.000 1.224 87 W CB 2.134 30.975 29.460 -1.031 0.000 1.335 87 W HN 0.395 nan 8.180 nan 0.000 0.452 88 L N 5.532 126.976 121.223 0.368 0.000 2.349 88 L HA 0.450 4.793 4.340 0.004 0.000 0.278 88 L C -1.573 175.658 176.870 0.602 0.000 0.996 88 L CA -0.774 54.331 54.840 0.441 0.000 0.825 88 L CB 1.112 43.316 42.059 0.242 0.000 1.243 88 L HN 0.275 nan 8.230 nan 0.000 0.412 89 Y N 4.540 125.120 120.300 0.467 0.000 2.328 89 Y HA 0.527 5.082 4.550 0.008 0.000 0.337 89 Y C -1.000 174.973 175.900 0.121 0.000 0.966 89 Y CA -1.014 57.210 58.100 0.207 0.000 1.136 89 Y CB 1.075 39.424 38.460 -0.184 0.000 1.170 89 Y HN 0.708 nan 8.280 nan 0.000 0.470 90 D N 9.199 129.396 120.400 -0.339 0.000 2.441 90 D HA 0.291 4.934 4.640 0.004 0.000 0.231 90 D C -2.025 173.877 176.300 -0.663 0.000 1.073 90 D CA -2.480 51.279 54.000 -0.401 0.000 0.850 90 D CB 2.107 42.845 40.800 -0.104 0.000 1.062 90 D HN 0.358 nan 8.370 nan 0.000 0.524 91 P HA -0.126 nan 4.420 nan 0.000 0.219 91 P C 0.861 178.061 177.300 -0.167 0.000 1.146 91 P CA 0.830 63.628 63.100 -0.503 0.000 0.808 91 P CB 0.338 31.855 31.700 -0.305 0.000 0.779 92 D N -0.386 119.934 120.400 -0.133 0.000 2.323 92 D HA -0.072 4.571 4.640 0.004 0.000 0.209 92 D C 1.343 177.628 176.300 -0.025 0.000 0.973 92 D CA 0.585 54.553 54.000 -0.052 0.000 0.874 92 D CB -0.400 40.380 40.800 -0.032 0.000 0.930 92 D HN 0.112 nan 8.370 nan 0.000 0.521 93 L N -0.209 120.996 121.223 -0.031 0.000 2.616 93 L HA 0.207 4.550 4.340 0.004 0.000 0.229 93 L C 0.292 177.186 176.870 0.039 0.000 1.110 93 L CA -0.068 54.777 54.840 0.008 0.000 0.884 93 L CB -0.768 41.300 42.059 0.016 0.000 1.115 93 L HN -0.171 nan 8.230 nan 0.000 0.481 94 E N 1.296 121.523 120.200 0.045 0.000 2.222 94 E HA -0.270 4.083 4.350 0.004 0.000 0.189 94 E C 0.075 176.786 176.600 0.185 0.000 1.415 94 E CA 0.621 57.117 56.400 0.160 0.000 0.689 94 E CB -0.957 28.817 29.700 0.123 0.000 1.107 94 E HN 0.529 nan 8.360 nan 0.000 0.350 95 Q N -0.241 119.682 119.800 0.206 0.000 2.305 95 Q HA 0.603 4.946 4.340 0.004 0.000 0.271 95 Q C -1.432 174.748 176.000 0.301 0.000 1.046 95 Q CA -0.932 54.986 55.803 0.191 0.000 0.798 95 Q CB 1.740 30.546 28.738 0.114 0.000 1.286 95 Q HN 0.084 nan 8.270 nan 0.000 0.435 96 V N 2.947 123.040 119.914 0.298 0.000 2.435 96 V HA 0.530 4.652 4.120 0.004 0.000 0.290 96 V C -0.470 175.783 176.094 0.264 0.000 1.030 96 V CA -0.347 62.184 62.300 0.386 0.000 0.881 96 V CB 1.950 34.044 31.823 0.452 0.000 0.983 96 V HN 0.866 nan 8.190 nan 0.000 0.445 97 T N 6.297 120.995 114.554 0.241 0.000 2.797 97 T HA 0.660 5.012 4.350 0.004 0.000 0.279 97 T C -0.351 174.381 174.700 0.054 0.000 0.991 97 T CA -0.165 62.008 62.100 0.121 0.000 0.979 97 T CB 1.059 69.980 68.868 0.089 0.000 0.943 97 T HN 0.368 nan 8.240 nan 0.000 0.444 98 I N 4.046 124.592 120.570 -0.039 0.000 2.377 98 I HA 0.508 4.680 4.170 0.004 0.000 0.293 98 I C 0.165 176.146 176.117 -0.225 0.000 0.987 98 I CA -0.563 60.593 61.300 -0.241 0.000 1.185 98 I CB 1.286 39.122 38.000 -0.273 0.000 1.341 98 I HN 0.660 nan 8.210 nan 0.000 0.455 99 Q N 3.960 123.580 119.800 -0.300 0.000 2.737 99 Q HA 0.614 4.957 4.340 0.004 0.000 0.307 99 Q C -1.257 174.591 176.000 -0.254 0.000 0.905 99 Q CA -1.162 54.512 55.803 -0.214 0.000 0.753 99 Q CB 1.486 30.148 28.738 -0.127 0.000 1.463 99 Q HN 0.394 nan 8.270 nan 0.000 0.455 100 K N 0.917 121.211 120.400 -0.177 0.000 2.185 100 K HA 0.341 4.664 4.320 0.004 0.000 0.271 100 K C 0.656 177.169 176.600 -0.145 0.000 1.013 100 K CA 0.029 56.217 56.287 -0.164 0.000 0.943 100 K CB 0.381 32.813 32.500 -0.114 0.000 0.998 100 K HN 0.708 nan 8.250 nan 0.000 0.468 101 L N 1.072 122.203 121.223 -0.152 0.000 1.978 101 L HA -0.301 4.042 4.340 0.004 0.000 0.218 101 L C 2.310 179.113 176.870 -0.111 0.000 1.075 101 L CA 2.904 57.649 54.840 -0.157 0.000 0.767 101 L CB -0.306 41.651 42.059 -0.170 0.000 0.890 101 L HN 1.037 nan 8.230 nan 0.000 0.434 102 D N -1.038 119.327 120.400 -0.058 0.000 2.191 102 D HA -0.347 4.295 4.640 0.004 0.000 0.195 102 D C 1.836 178.154 176.300 0.031 0.000 1.003 102 D CA 2.038 56.050 54.000 0.021 0.000 0.867 102 D CB -0.608 40.221 40.800 0.050 0.000 0.926 102 D HN 0.643 nan 8.370 nan 0.000 0.450 103 Q N -0.246 119.544 119.800 -0.015 0.000 2.297 103 Q HA -0.048 4.295 4.340 0.004 0.000 0.204 103 Q C 2.013 178.002 176.000 -0.019 0.000 0.962 103 Q CA 0.777 56.573 55.803 -0.012 0.000 0.879 103 Q CB 0.050 28.766 28.738 -0.037 0.000 0.947 103 Q HN 0.104 nan 8.270 nan 0.000 0.462 104 R N 0.099 120.566 120.500 -0.055 0.000 2.334 104 R HA 0.052 4.394 4.340 0.004 0.000 0.212 104 R C 1.569 177.806 176.300 -0.105 0.000 0.897 104 R CA 0.068 56.123 56.100 -0.075 0.000 1.056 104 R CB -0.065 30.177 30.300 -0.096 0.000 1.046 104 R HN 0.126 nan 8.270 nan 0.000 0.513 105 L N 0.410 121.579 121.223 -0.090 0.000 2.129 105 L HA -0.132 4.211 4.340 0.004 0.000 0.212 105 L C 1.361 178.143 176.870 -0.146 0.000 1.087 105 L CA 2.114 56.873 54.840 -0.136 0.000 0.757 105 L CB -0.677 41.340 42.059 -0.069 0.000 0.896 105 L HN 0.214 nan 8.230 nan 0.000 0.434 106 T N -1.095 113.437 114.554 -0.038 0.000 2.867 106 T HA -0.168 4.184 4.350 0.004 0.000 0.268 106 T C 1.665 176.298 174.700 -0.111 0.000 1.057 106 T CA 1.674 63.742 62.100 -0.054 0.000 1.136 106 T CB -0.096 68.820 68.868 0.081 0.000 0.874 106 T HN 0.473 nan 8.240 nan 0.000 0.466 107 Q N 0.313 120.052 119.800 -0.103 0.000 2.396 107 Q HA 0.166 4.508 4.340 0.004 0.000 0.209 107 Q C 0.357 176.249 176.000 -0.180 0.000 0.906 107 Q CA 0.569 56.313 55.803 -0.098 0.000 0.927 107 Q CB 0.701 29.412 28.738 -0.044 0.000 1.069 107 Q HN 0.215 nan 8.270 nan 0.000 0.523 108 T N 1.448 115.839 114.554 -0.272 0.000 3.428 108 T HA 0.180 4.532 4.350 0.004 0.000 0.301 108 T C -2.373 172.035 174.700 -0.486 0.000 1.323 108 T CA -1.086 60.727 62.100 -0.479 0.000 1.647 108 T CB 1.184 69.784 68.868 -0.448 0.000 0.871 108 T HN -0.079 nan 8.240 nan 0.000 0.627 109 P HA -0.067 nan 4.420 nan 0.000 0.219 109 P C 1.498 178.575 177.300 -0.372 0.000 1.146 109 P CA 0.627 63.490 63.100 -0.395 0.000 0.808 109 P CB 0.099 31.584 31.700 -0.359 0.000 0.779 110 A N -0.602 121.949 122.820 -0.450 0.000 2.225 110 A HA -0.104 4.218 4.320 0.004 0.000 0.215 110 A C 2.126 179.570 177.584 -0.234 0.000 1.164 110 A CA 0.741 52.650 52.037 -0.213 0.000 0.710 110 A CB -1.626 17.282 19.000 -0.153 0.000 0.780 110 A HN 0.154 nan 8.150 nan 0.000 0.473 111 L N -1.110 119.780 121.223 -0.555 0.000 2.187 111 L HA -0.196 4.146 4.340 0.004 0.000 0.213 111 L C 2.408 179.000 176.870 -0.463 0.000 1.100 111 L CA 0.946 55.293 54.840 -0.821 0.000 0.765 111 L CB -0.463 41.215 42.059 -0.634 0.000 0.904 111 L HN 0.527 nan 8.230 nan 0.000 0.437 112 L N -0.193 120.847 121.223 -0.305 0.000 2.187 112 L HA -0.214 4.128 4.340 0.004 0.000 0.213 112 L C 2.211 179.000 176.870 -0.134 0.000 1.100 112 L CA 1.673 56.384 54.840 -0.214 0.000 0.765 112 L CB -0.368 41.569 42.059 -0.204 0.000 0.904 112 L HN 0.163 nan 8.230 nan 0.000 0.437 113 L N -1.531 119.649 121.223 -0.073 0.000 2.191 113 L HA -0.140 4.202 4.340 0.004 0.000 0.212 113 L C 2.269 179.159 176.870 0.034 0.000 1.103 113 L CA 1.425 56.278 54.840 0.022 0.000 0.769 113 L CB -0.615 41.511 42.059 0.112 0.000 0.908 113 L HN 0.313 nan 8.230 nan 0.000 0.438 114 S N -1.000 114.691 115.700 -0.015 0.000 2.559 114 S HA 0.230 4.703 4.470 0.004 0.000 0.226 114 S C 0.890 175.448 174.600 -0.070 0.000 1.000 114 S CA -0.089 58.112 58.200 0.000 0.000 0.948 114 S CB 0.170 63.411 63.200 0.068 0.000 0.870 114 S HN 0.377 nan 8.310 nan 0.000 0.497 115 G N 0.647 109.383 108.800 -0.106 0.000 2.616 115 G HA2 0.256 4.218 3.960 0.004 0.000 0.268 115 G HA3 0.256 4.218 3.960 0.004 0.000 0.268 115 G C -0.825 174.038 174.900 -0.062 0.000 1.213 115 G CA -0.385 44.656 45.100 -0.098 0.000 0.926 115 G HN 0.273 nan 8.290 nan 0.000 0.523 116 D N 0.612 120.983 120.400 -0.048 0.000 2.352 116 D HA 0.055 4.697 4.640 0.004 0.000 0.245 116 D C 1.625 177.909 176.300 -0.027 0.000 1.224 116 D CA -0.601 53.379 54.000 -0.033 0.000 0.879 116 D CB 0.520 41.305 40.800 -0.025 0.000 1.057 116 D HN 0.008 nan 8.370 nan 0.000 0.491 117 I N 2.778 123.327 120.570 -0.035 0.000 2.226 117 I HA -0.255 3.918 4.170 0.004 0.000 0.245 117 I C 2.406 178.520 176.117 -0.006 0.000 1.100 117 I CA 0.897 62.177 61.300 -0.034 0.000 1.374 117 I CB -1.491 36.470 38.000 -0.064 0.000 1.057 117 I HN 0.416 nan 8.210 nan 0.000 0.413 118 S N 0.811 116.507 115.700 -0.007 0.000 2.382 118 S HA -0.238 4.235 4.470 0.004 0.000 0.228 118 S C 2.087 176.695 174.600 0.014 0.000 1.027 118 S CA 1.204 59.407 58.200 0.004 0.000 0.991 118 S CB -0.453 62.746 63.200 -0.002 0.000 0.823 118 S HN 0.367 nan 8.310 nan 0.000 0.469 119 K N 1.101 121.506 120.400 0.009 0.000 2.026 119 K HA 0.087 4.409 4.320 0.004 0.000 0.208 119 K C 2.075 178.699 176.600 0.040 0.000 1.048 119 K CA 1.556 57.851 56.287 0.013 0.000 0.929 119 K CB -0.417 32.084 32.500 0.001 0.000 0.713 119 K HN 0.440 nan 8.250 nan 0.000 0.439 120 I N 0.246 120.852 120.570 0.060 0.000 2.163 120 I HA -0.316 3.857 4.170 0.004 0.000 0.243 120 I C 2.345 178.578 176.117 0.194 0.000 1.085 120 I CA 1.296 62.683 61.300 0.146 0.000 1.347 120 I CB -0.399 37.653 38.000 0.086 0.000 1.044 120 I HN 0.240 nan 8.210 nan 0.000 0.408 121 S N 0.445 116.213 115.700 0.113 0.000 2.462 121 S HA -0.213 4.260 4.470 0.004 0.000 0.243 121 S C 1.677 176.314 174.600 0.062 0.000 1.003 121 S CA 1.465 59.725 58.200 0.100 0.000 0.970 121 S CB -0.422 62.814 63.200 0.060 0.000 0.762 121 S HN 0.491 nan 8.310 nan 0.000 0.510 122 E N -0.158 120.065 120.200 0.039 0.000 2.371 122 E HA 0.061 4.414 4.350 0.004 0.000 0.194 122 E C 1.595 178.167 176.600 -0.048 0.000 1.012 122 E CA 0.746 57.144 56.400 -0.004 0.000 0.860 122 E CB 0.028 29.722 29.700 -0.009 0.000 0.811 122 E HN 0.436 nan 8.360 nan 0.000 0.502 123 S N -0.428 115.245 115.700 -0.046 0.000 2.520 123 S HA 0.216 4.689 4.470 0.004 0.000 0.219 123 S C -0.165 174.078 174.600 -0.594 0.000 1.028 123 S CA -0.148 57.897 58.200 -0.258 0.000 0.921 123 S CB 0.497 63.580 63.200 -0.195 0.000 0.844 123 S HN 0.034 nan 8.310 nan 0.000 0.495 124 F N 1.084 121.011 119.950 -0.038 0.000 2.569 124 F HA 0.661 5.190 4.527 0.003 0.000 0.312 124 F C -0.042 175.762 175.800 0.007 0.000 1.109 124 F CA -1.264 56.718 58.000 -0.031 0.000 0.919 124 F CB 1.261 40.266 39.000 0.008 0.000 1.211 124 F HN -0.077 nan 8.300 nan 0.000 0.446 125 A N 4.200 127.119 122.820 0.165 0.000 2.362 125 A HA 0.723 5.045 4.320 0.004 0.000 0.276 125 A C -0.557 177.141 177.584 0.190 0.000 1.153 125 A CA -0.203 51.917 52.037 0.137 0.000 0.813 125 A CB -0.091 18.960 19.000 0.085 0.000 1.081 125 A HN 0.704 nan 8.150 nan 0.000 0.507 126 I N 2.537 123.218 120.570 0.185 0.000 2.433 126 I HA 0.493 4.666 4.170 0.004 0.000 0.292 126 I C 0.467 176.732 176.117 0.247 0.000 1.001 126 I CA -0.259 61.179 61.300 0.232 0.000 1.119 126 I CB 2.394 40.528 38.000 0.223 0.000 1.289 126 I HN 0.779 nan 8.210 nan 0.000 0.438 127 T N 2.184 116.900 114.554 0.270 0.000 2.901 127 T HA 0.739 5.091 4.350 0.004 0.000 0.293 127 T C -0.894 173.970 174.700 0.274 0.000 1.084 127 T CA -0.755 61.482 62.100 0.228 0.000 1.008 127 T CB 2.036 70.971 68.868 0.111 0.000 1.170 127 T HN 0.584 nan 8.240 nan 0.000 0.509 128 Y N -1.201 119.074 120.300 -0.042 0.000 2.644 128 Y HA 0.865 5.418 4.550 0.004 0.000 0.338 128 Y C -1.363 174.432 175.900 -0.175 0.000 1.119 128 Y CA -1.347 56.606 58.100 -0.245 0.000 1.060 128 Y CB 1.687 39.743 38.460 -0.673 0.000 1.294 128 Y HN 0.798 nan 8.280 nan 0.000 0.472 129 K N 1.174 121.468 120.400 -0.177 0.000 2.477 129 K HA 0.434 4.756 4.320 0.004 0.000 0.255 129 K C -1.721 174.847 176.600 -0.054 0.000 0.952 129 K CA -1.031 55.144 56.287 -0.188 0.000 0.826 129 K CB 3.043 35.486 32.500 -0.096 0.000 1.331 129 K HN 0.840 nan 8.250 nan 0.000 0.437 130 E N 0.143 120.318 120.200 -0.041 0.000 2.340 130 E HA 0.722 5.075 4.350 0.004 0.000 0.273 130 E C -0.885 175.722 176.600 0.011 0.000 0.891 130 E CA -1.397 55.019 56.400 0.027 0.000 0.757 130 E CB 2.337 32.090 29.700 0.089 0.000 1.231 130 E HN 0.626 nan 8.360 nan 0.000 0.439 131 G N 0.545 109.361 108.800 0.027 0.000 2.761 131 G HA2 0.548 4.511 3.960 0.004 0.000 0.296 131 G HA3 0.548 4.511 3.960 0.004 0.000 0.296 131 G C 0.243 175.163 174.900 0.034 0.000 1.416 131 G CA 0.171 45.285 45.100 0.022 0.000 1.105 131 G HN 0.983 nan 8.290 nan 0.000 0.565 132 G N 2.573 111.391 108.800 0.030 0.000 2.574 132 G HA2 -0.212 3.751 3.960 0.004 0.000 0.286 132 G HA3 -0.212 3.751 3.960 0.004 0.000 0.286 132 G C 0.918 175.845 174.900 0.045 0.000 1.212 132 G CA 0.807 45.928 45.100 0.035 0.000 0.979 132 G HN 2.006 nan 8.290 nan 0.000 0.557 133 N N 0.285 119.017 118.700 0.053 0.000 2.322 133 N HA 0.316 5.058 4.740 0.004 0.000 0.216 133 N C 0.112 175.677 175.510 0.092 0.000 1.144 133 N CA 0.621 53.711 53.050 0.067 0.000 0.830 133 N CB 0.478 39.004 38.487 0.065 0.000 1.034 133 N HN 0.645 nan 8.380 nan 0.000 0.484 134 V N 0.444 120.411 119.914 0.088 0.000 2.483 134 V HA 0.467 4.589 4.120 0.004 0.000 0.295 134 V C -0.258 175.902 176.094 0.111 0.000 1.035 134 V CA -0.895 61.474 62.300 0.115 0.000 0.896 134 V CB 1.955 33.835 31.823 0.095 0.000 0.986 134 V HN -0.013 nan 8.190 nan 0.000 0.447 135 V N 3.293 123.306 119.914 0.164 0.000 2.531 135 V HA 0.529 4.651 4.120 0.004 0.000 0.301 135 V C -1.094 175.087 176.094 0.144 0.000 1.034 135 V CA -0.657 61.698 62.300 0.092 0.000 0.865 135 V CB 1.985 33.820 31.823 0.021 0.000 0.995 135 V HN 0.822 nan 8.190 nan 0.000 0.424 136 D N 4.104 124.498 120.400 -0.010 0.000 2.425 136 D HA 0.564 5.207 4.640 0.004 0.000 0.240 136 D C -0.857 175.418 176.300 -0.041 0.000 1.080 136 D CA 0.010 54.056 54.000 0.077 0.000 0.836 136 D CB 1.871 42.704 40.800 0.055 0.000 1.125 136 D HN 0.260 nan 8.370 nan 0.000 0.525 137 F N 0.685 120.765 119.950 0.216 0.000 2.470 137 F HA 0.547 5.077 4.527 0.005 0.000 0.329 137 F C 0.385 176.271 175.800 0.143 0.000 1.072 137 F CA -0.870 57.250 58.000 0.201 0.000 0.989 137 F CB 1.717 40.833 39.000 0.193 0.000 1.193 137 F HN -0.066 nan 8.300 nan 0.000 0.481 138 V N 3.883 123.992 119.914 0.326 0.000 2.638 138 V HA 0.479 4.602 4.120 0.004 0.000 0.306 138 V C -0.938 175.302 176.094 0.244 0.000 1.052 138 V CA -0.665 61.772 62.300 0.227 0.000 0.885 138 V CB 1.939 33.859 31.823 0.163 0.000 0.999 138 V HN 0.448 nan 8.190 nan 0.000 0.424 139 L N 5.257 126.625 121.223 0.242 0.000 2.346 139 L HA 0.679 5.021 4.340 0.004 0.000 0.276 139 L C -0.135 176.982 176.870 0.412 0.000 1.006 139 L CA -0.126 54.891 54.840 0.294 0.000 0.817 139 L CB 1.905 44.096 42.059 0.220 0.000 1.272 139 L HN 0.533 nan 8.230 nan 0.000 0.421 140 K N 3.176 123.789 120.400 0.355 0.000 2.469 140 K HA 0.421 4.743 4.320 0.004 0.000 0.254 140 K C -2.089 174.584 176.600 0.120 0.000 0.939 140 K CA -1.638 54.787 56.287 0.230 0.000 0.812 140 K CB 2.218 34.797 32.500 0.132 0.000 1.301 140 K HN 0.106 nan 8.250 nan 0.000 0.433 141 P HA -0.313 nan 4.420 nan 0.000 0.218 141 P C -0.034 177.063 177.300 -0.337 0.000 1.154 141 P CA 2.377 65.182 63.100 -0.492 0.000 0.872 141 P CB 0.020 31.467 31.700 -0.421 0.000 0.790 148 F N -1.677 118.308 119.950 0.058 0.000 2.578 148 F HA 0.451 4.980 4.527 0.003 0.000 0.311 148 F C 0.442 176.286 175.800 0.073 0.000 1.094 148 F CA -0.687 57.352 58.000 0.065 0.000 0.923 148 F CB 1.347 40.389 39.000 0.071 0.000 1.230 148 F HN -0.134 nan 8.300 nan 0.000 0.450 149 D N 1.660 122.352 120.400 0.487 0.000 2.146 149 D HA 0.042 4.684 4.640 0.004 0.000 0.209 149 D C -0.167 176.396 176.300 0.438 0.000 0.973 149 D CA 1.322 55.504 54.000 0.305 0.000 0.860 149 D CB 0.732 41.644 40.800 0.187 0.000 1.015 149 D HN 0.565 nan 8.370 nan 0.000 0.465 150 T N -0.236 114.642 114.554 0.539 0.000 3.291 150 T HA 0.412 4.764 4.350 0.004 0.000 0.344 150 T C -2.005 172.745 174.700 0.084 0.000 1.293 150 T CA -0.627 61.699 62.100 0.376 0.000 1.108 150 T CB 1.133 70.114 68.868 0.189 0.000 1.231 150 T HN 0.008 nan 8.240 nan 0.000 0.474 151 L N 4.053 125.298 121.223 0.037 0.000 2.381 151 L HA 0.768 5.111 4.340 0.004 0.000 0.274 151 L C -0.706 176.144 176.870 -0.034 0.000 0.988 151 L CA -0.485 54.207 54.840 -0.247 0.000 0.824 151 L CB 1.545 43.256 42.059 -0.580 0.000 1.263 151 L HN 0.573 nan 8.230 nan 0.000 0.410 152 R N 4.293 124.774 120.500 -0.031 0.000 2.562 152 R HA 0.718 5.060 4.340 0.004 0.000 0.298 152 R C -2.008 174.323 176.300 0.051 0.000 0.961 152 R CA -0.829 55.304 56.100 0.055 0.000 0.881 152 R CB 1.880 32.211 30.300 0.052 0.000 1.159 152 R HN 0.662 nan 8.270 nan 0.000 0.450 153 L N 1.814 123.122 121.223 0.142 0.000 2.409 153 L HA 0.486 4.828 4.340 0.004 0.000 0.272 153 L C -1.430 175.580 176.870 0.233 0.000 0.980 153 L CA -0.050 54.860 54.840 0.117 0.000 0.826 153 L CB 2.389 44.498 42.059 0.084 0.000 1.268 153 L HN 0.489 nan 8.230 nan 0.000 0.407 154 S N 4.214 119.984 115.700 0.117 0.000 2.503 154 S HA 0.735 5.207 4.470 0.004 0.000 0.301 154 S C -0.866 173.753 174.600 0.033 0.000 1.087 154 S CA -0.257 58.055 58.200 0.187 0.000 1.042 154 S CB 0.993 64.273 63.200 0.134 0.000 1.043 154 S HN 0.425 nan 8.310 nan 0.000 0.489 155 F N 1.632 121.708 119.950 0.209 0.000 2.458 155 F HA 0.629 5.158 4.527 0.004 0.000 0.330 155 F C 0.599 176.477 175.800 0.131 0.000 1.082 155 F CA -0.858 57.245 58.000 0.171 0.000 0.995 155 F CB 1.329 40.434 39.000 0.175 0.000 1.170 155 F HN 0.322 nan 8.300 nan 0.000 0.478 156 R N 0.690 121.352 120.500 0.271 0.000 2.532 156 R HA 0.368 4.710 4.340 0.004 0.000 0.297 156 R C -0.621 175.781 176.300 0.171 0.000 0.984 156 R CA -0.344 55.868 56.100 0.188 0.000 0.884 156 R CB 1.438 31.822 30.300 0.140 0.000 1.182 156 R HN 0.784 nan 8.270 nan 0.000 0.442 157 S N 2.576 118.359 115.700 0.139 0.000 3.549 157 S HA -0.209 4.263 4.470 0.004 0.000 0.366 157 S C 0.947 175.623 174.600 0.127 0.000 1.012 157 S CA 1.215 59.481 58.200 0.111 0.000 1.141 157 S CB -1.454 61.800 63.200 0.090 0.000 0.910 157 S HN 1.290 nan 8.310 nan 0.000 0.471 158 G N -0.467 108.432 108.800 0.166 0.000 2.176 158 G HA2 -0.299 3.663 3.960 0.004 0.000 0.253 158 G HA3 -0.299 3.663 3.960 0.004 0.000 0.253 158 G C -0.158 174.905 174.900 0.272 0.000 0.979 158 G CA 0.708 45.901 45.100 0.155 0.000 0.641 158 G HN 0.688 nan 8.290 nan 0.000 0.530 159 K N 0.282 120.869 120.400 0.311 0.000 2.259 159 K HA 0.640 4.962 4.320 0.004 0.000 0.249 159 K C 0.704 177.424 176.600 0.201 0.000 0.942 159 K CA -0.502 55.940 56.287 0.258 0.000 0.816 159 K CB 2.877 35.461 32.500 0.139 0.000 1.155 159 K HN 0.563 nan 8.250 nan 0.000 0.428 160 V N -0.212 119.687 119.914 -0.025 0.000 2.763 160 V HA 0.052 4.174 4.120 0.004 0.000 0.306 160 V C 0.247 176.331 176.094 -0.016 0.000 1.059 160 V CA 0.301 62.389 62.300 -0.354 0.000 1.138 160 V CB 0.908 32.444 31.823 -0.478 0.000 0.940 160 V HN 0.974 nan 8.190 nan 0.000 0.489 161 N N 1.255 120.007 118.700 0.087 0.000 2.509 161 N HA 0.163 4.906 4.740 0.004 0.000 0.254 161 N C -0.341 175.332 175.510 0.273 0.000 1.064 161 N CA 0.552 53.742 53.050 0.233 0.000 0.865 161 N CB 0.811 39.380 38.487 0.136 0.000 1.659 161 N HN 1.068 nan 8.380 nan 0.000 0.495 162 D N -0.497 119.995 120.400 0.153 0.000 2.653 162 D HA 0.253 4.896 4.640 0.004 0.000 0.258 162 D C -1.121 175.167 176.300 -0.019 0.000 1.252 162 D CA -0.417 53.571 54.000 -0.020 0.000 0.777 162 D CB 1.623 42.419 40.800 -0.008 0.000 1.339 162 D HN 0.025 nan 8.370 nan 0.000 0.422 163 M N 0.158 119.697 119.600 -0.102 0.000 2.575 163 M HA 0.369 4.851 4.480 0.004 0.000 0.284 163 M C -1.258 174.993 176.300 -0.081 0.000 1.253 163 M CA -0.720 54.541 55.300 -0.066 0.000 0.861 163 M CB 3.477 36.028 32.600 -0.081 0.000 1.733 163 M HN 0.474 nan 8.290 nan 0.000 0.462 164 Q N 2.358 122.113 119.800 -0.075 0.000 2.289 164 Q HA 0.656 4.998 4.340 0.004 0.000 0.270 164 Q C -2.126 173.800 176.000 -0.124 0.000 1.038 164 Q CA -0.720 55.035 55.803 -0.080 0.000 0.812 164 Q CB 2.878 31.593 28.738 -0.039 0.000 1.300 164 Q HN 0.740 nan 8.270 nan 0.000 0.427 165 M N 5.047 124.557 119.600 -0.150 0.000 2.311 165 M HA 0.559 5.041 4.480 0.004 0.000 0.325 165 M C -2.050 174.175 176.300 -0.125 0.000 1.061 165 M CA -0.278 54.886 55.300 -0.225 0.000 0.957 165 M CB 1.399 33.835 32.600 -0.274 0.000 1.646 165 M HN 0.638 nan 8.290 nan 0.000 0.434 166 I N 5.045 125.562 120.570 -0.088 0.000 2.418 166 I HA 0.352 4.524 4.170 0.004 0.000 0.287 166 I C -0.699 175.447 176.117 0.048 0.000 1.008 166 I CA -0.843 60.453 61.300 -0.006 0.000 1.104 166 I CB 1.496 39.515 38.000 0.032 0.000 1.264 166 I HN 0.739 nan 8.210 nan 0.000 0.438 167 D N 4.579 125.008 120.400 0.048 0.000 2.466 167 D HA 0.187 4.830 4.640 0.004 0.000 0.262 167 D C 1.245 177.607 176.300 0.103 0.000 1.177 167 D CA -0.648 53.411 54.000 0.097 0.000 1.035 167 D CB 1.055 41.889 40.800 0.057 0.000 1.105 167 D HN 0.529 nan 8.370 nan 0.000 0.551 168 G N -1.338 107.525 108.800 0.106 0.000 2.625 168 G HA2 -0.025 3.937 3.960 0.004 0.000 0.214 168 G HA3 -0.025 3.937 3.960 0.004 0.000 0.214 168 G C 1.118 176.048 174.900 0.049 0.000 1.132 168 G CA 0.837 45.982 45.100 0.075 0.000 0.782 168 G HN 0.560 nan 8.290 nan 0.000 0.538 169 V N -3.398 116.542 119.914 0.044 0.000 3.376 169 V HA 0.617 4.739 4.120 0.004 0.000 0.313 169 V C 1.478 177.590 176.094 0.030 0.000 1.393 169 V CA 0.290 62.609 62.300 0.032 0.000 1.125 169 V CB -0.371 31.467 31.823 0.026 0.000 1.037 169 V HN 0.809 nan 8.190 nan 0.000 0.440 170 G N 0.233 109.054 108.800 0.036 0.000 2.157 170 G HA2 -0.323 3.640 3.960 0.004 0.000 0.248 170 G HA3 -0.323 3.640 3.960 0.004 0.000 0.248 170 G C 0.183 175.097 174.900 0.023 0.000 0.979 170 G CA 0.459 45.577 45.100 0.031 0.000 0.650 170 G HN 0.839 nan 8.290 nan 0.000 0.529 171 Q N 0.183 119.996 119.800 0.021 0.000 2.300 171 Q HA 0.399 4.742 4.340 0.004 0.000 0.280 171 Q C 0.594 176.597 176.000 0.005 0.000 1.033 171 Q CA -0.070 55.741 55.803 0.013 0.000 0.903 171 Q CB 0.315 29.061 28.738 0.013 0.000 1.195 171 Q HN 0.514 nan 8.270 nan 0.000 0.386 172 R N 2.468 122.969 120.500 0.002 0.000 2.445 172 R HA 0.419 4.761 4.340 0.004 0.000 0.308 172 R C -1.339 174.953 176.300 -0.014 0.000 0.961 172 R CA -0.338 55.757 56.100 -0.009 0.000 0.862 172 R CB 1.623 31.922 30.300 -0.002 0.000 1.144 172 R HN 0.569 nan 8.270 nan 0.000 0.447 173 T N 3.582 118.116 114.554 -0.033 0.000 2.812 173 T HA 0.362 4.714 4.350 0.004 0.000 0.282 173 T C -1.058 173.617 174.700 -0.042 0.000 0.990 173 T CA -0.664 61.417 62.100 -0.032 0.000 0.960 173 T CB 1.165 70.001 68.868 -0.052 0.000 0.948 173 T HN 0.638 nan 8.240 nan 0.000 0.438 174 N N 2.097 120.783 118.700 -0.023 0.000 2.321 174 N HA 0.650 5.392 4.740 0.004 0.000 0.299 174 N C -1.133 174.355 175.510 -0.035 0.000 1.048 174 N CA -0.591 52.438 53.050 -0.035 0.000 0.836 174 N CB 1.808 40.285 38.487 -0.018 0.000 1.269 174 N HN 0.470 nan 8.380 nan 0.000 0.486 175 I N 2.403 122.916 120.570 -0.095 0.000 2.465 175 I HA 0.375 4.547 4.170 0.004 0.000 0.291 175 I C -0.956 175.009 176.117 -0.253 0.000 1.014 175 I CA -0.658 60.546 61.300 -0.160 0.000 1.093 175 I CB 1.589 39.419 38.000 -0.283 0.000 1.267 175 I HN 0.253 nan 8.210 nan 0.000 0.431 176 L N 5.907 127.035 121.223 -0.158 0.000 2.341 176 L HA 0.545 4.887 4.340 0.004 0.000 0.278 176 L C -1.025 175.815 176.870 -0.050 0.000 1.005 176 L CA -0.597 54.185 54.840 -0.097 0.000 0.818 176 L CB 1.542 43.626 42.059 0.042 0.000 1.259 176 L HN 0.355 nan 8.230 nan 0.000 0.418 177 F N 3.125 123.221 119.950 0.244 0.000 2.425 177 F HA 0.651 5.180 4.527 0.004 0.000 0.331 177 F C 0.110 176.089 175.800 0.298 0.000 1.085 177 F CA -0.669 57.459 58.000 0.215 0.000 1.028 177 F CB 1.427 40.490 39.000 0.106 0.000 1.177 177 F HN 0.246 nan 8.300 nan 0.000 0.487 178 F N -1.503 118.592 119.950 0.241 0.000 2.711 178 F HA 0.515 5.044 4.527 0.005 0.000 0.313 178 F C -0.168 175.681 175.800 0.080 0.000 1.141 178 F CA -1.810 56.264 58.000 0.122 0.000 0.941 178 F CB 0.601 39.641 39.000 0.067 0.000 1.349 178 F HN 0.386 nan 8.300 nan 0.000 0.464 179 D N 0.755 121.234 120.400 0.133 0.000 2.751 179 D HA -0.145 4.498 4.640 0.004 0.000 0.233 179 D C -0.594 175.688 176.300 -0.031 0.000 1.149 179 D CA 0.486 54.494 54.000 0.014 0.000 0.682 179 D CB -0.640 40.107 40.800 -0.088 0.000 1.068 179 D HN 0.467 nan 8.370 nan 0.000 0.429 180 V N 1.174 121.095 119.914 0.013 0.000 2.585 180 V HA 0.089 4.212 4.120 0.004 0.000 0.296 180 V C 1.015 177.106 176.094 -0.006 0.000 1.035 180 V CA 0.561 62.854 62.300 -0.011 0.000 1.084 180 V CB 1.238 33.072 31.823 0.018 0.000 0.953 180 V HN 0.028 nan 8.190 nan 0.000 0.483 181 K N 5.938 126.323 120.400 -0.024 0.000 2.507 181 K HA 0.617 4.939 4.320 0.004 0.000 0.252 181 K C -1.002 175.593 176.600 -0.008 0.000 0.943 181 K CA -0.564 55.716 56.287 -0.012 0.000 0.808 181 K CB 2.363 34.850 32.500 -0.022 0.000 1.142 181 K HN 0.559 nan 8.250 nan 0.000 0.426 182 M N 1.880 121.484 119.600 0.007 0.000 2.528 182 M HA 0.259 4.741 4.480 0.004 0.000 0.321 182 M C -0.033 176.277 176.300 0.016 0.000 1.153 182 M CA -0.358 54.950 55.300 0.014 0.000 0.951 182 M CB 1.410 34.025 32.600 0.026 0.000 1.705 182 M HN 0.588 nan 8.290 nan 0.000 0.451 183 N N 0.606 119.318 118.700 0.020 0.000 2.714 183 N HA -0.167 4.576 4.740 0.004 0.000 0.250 183 N C -1.029 174.491 175.510 0.016 0.000 1.117 183 N CA 0.967 54.029 53.050 0.020 0.000 0.719 183 N CB -1.236 37.263 38.487 0.020 0.000 1.081 183 N HN 0.721 nan 8.380 nan 0.000 0.557 184 E N -0.033 120.175 120.200 0.013 0.000 2.250 184 E HA 0.619 4.972 4.350 0.004 0.000 0.265 184 E C 0.283 176.890 176.600 0.012 0.000 1.033 184 E CA -0.714 55.691 56.400 0.009 0.000 0.888 184 E CB 0.905 30.605 29.700 0.000 0.000 1.151 184 E HN 0.287 nan 8.360 nan 0.000 0.412 185 A N 1.613 124.438 122.820 0.008 0.000 2.566 185 A HA 0.175 4.497 4.320 0.004 0.000 0.245 185 A C -0.651 176.939 177.584 0.010 0.000 1.056 185 A CA 0.332 52.376 52.037 0.012 0.000 0.757 185 A CB -0.194 18.809 19.000 0.005 0.000 0.979 185 A HN 0.294 nan 8.150 nan 0.000 0.508 186 L N 3.283 124.523 121.223 0.029 0.000 2.528 186 L HA 0.430 4.772 4.340 0.004 0.000 0.267 186 L C -1.366 175.543 176.870 0.066 0.000 0.961 186 L CA -0.342 54.517 54.840 0.032 0.000 0.866 186 L CB 1.949 44.050 42.059 0.069 0.000 1.248 186 L HN 0.668 nan 8.230 nan 0.000 0.404 187 D N 3.002 123.421 120.400 0.030 0.000 2.302 187 D HA 0.393 5.035 4.640 0.004 0.000 0.248 187 D C 0.995 177.369 176.300 0.123 0.000 1.094 187 D CA 0.500 54.533 54.000 0.054 0.000 0.897 187 D CB 2.088 42.896 40.800 0.014 0.000 1.200 187 D HN 0.678 nan 8.370 nan 0.000 0.429 188 A N 3.133 126.056 122.820 0.172 0.000 2.084 188 A HA -0.253 4.070 4.320 0.004 0.000 0.221 188 A C 1.941 179.651 177.584 0.209 0.000 1.161 188 A CA 1.638 53.837 52.037 0.270 0.000 0.653 188 A CB -0.445 18.635 19.000 0.134 0.000 0.802 188 A HN 0.636 nan 8.150 nan 0.000 0.457 189 K N -0.482 119.966 120.400 0.079 0.000 2.034 189 K HA -0.277 4.045 4.320 0.004 0.000 0.214 189 K C 2.169 178.747 176.600 -0.037 0.000 1.051 189 K CA 2.018 58.315 56.287 0.017 0.000 0.931 189 K CB -0.230 32.264 32.500 -0.010 0.000 0.715 189 K HN 0.604 nan 8.250 nan 0.000 0.446 190 Q N -0.745 118.963 119.800 -0.153 0.000 2.508 190 Q HA -0.128 4.214 4.340 0.004 0.000 0.214 190 Q C 0.309 176.012 176.000 -0.494 0.000 0.979 190 Q CA 0.829 56.428 55.803 -0.340 0.000 0.911 190 Q CB 0.127 28.575 28.738 -0.483 0.000 0.969 190 Q HN 0.303 nan 8.270 nan 0.000 0.504 191 F N -0.281 119.676 119.950 0.010 0.000 2.641 191 F HA 0.111 4.639 4.527 0.002 0.000 0.302 191 F C 0.939 176.741 175.800 0.003 0.000 1.098 191 F CA -0.146 57.864 58.000 0.016 0.000 1.318 191 F CB 0.258 39.262 39.000 0.006 0.000 1.035 191 F HN -0.121 nan 8.300 nan 0.000 0.551 192 T N -2.683 111.934 114.554 0.105 0.000 2.874 192 T HA 0.357 4.709 4.350 0.004 0.000 0.281 192 T C -0.597 174.187 174.700 0.141 0.000 0.994 192 T CA -0.332 61.816 62.100 0.081 0.000 1.015 192 T CB 1.569 70.452 68.868 0.026 0.000 1.028 192 T HN 0.091 nan 8.240 nan 0.000 0.523 193 F N 0.987 120.875 119.950 -0.104 0.000 2.664 193 F HA 0.301 4.829 4.527 0.001 0.000 0.353 193 F C -0.473 175.237 175.800 -0.150 0.000 1.498 193 F CA -0.989 56.943 58.000 -0.114 0.000 1.109 193 F CB 0.589 39.502 39.000 -0.146 0.000 1.728 193 F HN 0.580 nan 8.300 nan 0.000 0.580 194 D N 3.287 123.584 120.400 -0.171 0.000 3.038 194 D HA 0.093 4.735 4.640 0.004 0.000 0.243 194 D C 0.887 177.006 176.300 -0.301 0.000 1.245 194 D CA 0.344 54.233 54.000 -0.185 0.000 0.871 194 D CB 0.219 40.958 40.800 -0.103 0.000 1.089 194 D HN 0.327 nan 8.370 nan 0.000 0.464 195 V N -0.835 118.752 119.914 -0.545 0.000 3.233 195 V HA -0.012 4.110 4.120 0.004 0.000 0.290 195 V C -2.078 173.786 176.094 -0.383 0.000 1.275 195 V CA -1.121 60.742 62.300 -0.728 0.000 1.375 195 V CB -0.599 30.577 31.823 -1.078 0.000 0.980 195 V HN 0.033 nan 8.190 nan 0.000 0.521 196 P HA 0.310 nan 4.420 nan 0.000 0.271 196 P C -2.557 174.686 177.300 -0.095 0.000 1.218 196 P CA -1.004 62.011 63.100 -0.141 0.000 0.780 196 P CB -0.350 31.312 31.700 -0.062 0.000 0.901 197 P HA 0.064 nan 4.420 nan 0.000 0.268 197 P C 0.792 178.085 177.300 -0.011 0.000 1.205 197 P CA 0.593 63.675 63.100 -0.030 0.000 0.771 197 P CB 0.301 31.989 31.700 -0.020 0.000 0.858 198 G N 1.006 109.807 108.800 0.000 0.000 2.159 198 G HA2 -0.241 3.721 3.960 0.004 0.000 0.256 198 G HA3 -0.241 3.721 3.960 0.004 0.000 0.256 198 G C 0.132 175.050 174.900 0.029 0.000 0.977 198 G CA -0.009 45.101 45.100 0.016 0.000 0.652 198 G HN 0.669 nan 8.290 nan 0.000 0.531 199 V N 1.210 121.140 119.914 0.026 0.000 2.763 199 V HA 0.349 4.471 4.120 0.004 0.000 0.306 199 V C 0.744 176.885 176.094 0.078 0.000 1.059 199 V CA 0.362 62.697 62.300 0.057 0.000 1.138 199 V CB 1.241 33.079 31.823 0.026 0.000 0.940 199 V HN 0.396 nan 8.190 nan 0.000 0.489 200 D N 4.947 125.404 120.400 0.095 0.000 2.383 200 D HA 0.210 4.852 4.640 0.004 0.000 0.252 200 D C -0.490 175.878 176.300 0.113 0.000 1.166 200 D CA 0.225 54.279 54.000 0.089 0.000 0.879 200 D CB 0.998 41.846 40.800 0.079 0.000 1.164 200 D HN 0.307 nan 8.370 nan 0.000 0.462 201 V N 5.546 125.521 119.914 0.102 0.000 2.459 201 V HA 0.481 4.603 4.120 0.004 0.000 0.295 201 V C 0.402 176.550 176.094 0.089 0.000 1.029 201 V CA -0.739 61.633 62.300 0.120 0.000 0.874 201 V CB 1.416 33.314 31.823 0.125 0.000 0.985 201 V HN 0.446 nan 8.190 nan 0.000 0.438 202 I N 4.362 124.984 120.570 0.086 0.000 2.582 202 I HA 0.443 4.615 4.170 0.004 0.000 0.292 202 I C -0.343 175.795 176.117 0.035 0.000 1.066 202 I CA -0.628 60.705 61.300 0.054 0.000 1.053 202 I CB 2.359 40.391 38.000 0.053 0.000 1.241 202 I HN 0.792 nan 8.210 nan 0.000 0.421 203 Q N 5.791 125.599 119.800 0.013 0.000 2.245 203 Q HA 0.543 4.885 4.340 0.004 0.000 0.256 203 Q C -1.124 174.864 176.000 -0.020 0.000 0.942 203 Q CA -0.744 55.048 55.803 -0.018 0.000 0.896 203 Q CB 2.266 30.986 28.738 -0.030 0.000 1.272 203 Q HN 0.484 nan 8.270 nan 0.000 0.442 204 E N 0.000 120.178 120.200 -0.037 0.000 2.725 204 E HA 0.000 4.352 4.350 0.004 0.000 0.291 204 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 204 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440