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 1ozb_1_F DATA FIRST_RESID 15 DATA SEQUENCE QPVLQIQRIY VKDVSFEAPN LPHIFQQEWK PKLGFDLSTE TTQVGDDLYE DATA SEQUENCE VVLNISVETT LEDSGDVAFI CEVKQAGVFT ISGLEDVQMA HCLTSQCPNM DATA SEQUENCE LFPYARELVS NLVNRGTFPA LNLSPVNFDA LFVEYMNRQQ AENAEEKS 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.006 176.000 0.010 0.000 1.003 15 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 15 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 16 P HA 0.834 nan 4.420 nan 0.000 0.360 16 P C -1.680 175.628 177.300 0.013 0.000 1.678 16 P CA 0.246 63.351 63.100 0.009 0.000 1.453 16 P CB 1.513 33.213 31.700 0.000 0.000 2.241 17 V N -0.088 119.839 119.914 0.021 0.000 2.656 17 V HA 0.928 5.048 4.120 -0.000 0.000 0.307 17 V C -0.808 175.308 176.094 0.036 0.000 1.051 17 V CA -1.260 61.059 62.300 0.030 0.000 0.893 17 V CB 1.669 33.516 31.823 0.040 0.000 0.999 17 V HN 0.708 nan 8.190 nan 0.000 0.426 18 L N 5.460 126.706 121.223 0.038 0.000 2.518 18 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 18 L C -0.520 176.403 176.870 0.087 0.000 0.982 18 L CA -0.203 54.666 54.840 0.048 0.000 0.873 18 L CB 1.612 43.667 42.059 -0.007 0.000 1.198 18 L HN 1.066 nan 8.230 nan 0.000 0.427 19 Q N 3.624 123.505 119.800 0.135 0.000 2.394 19 Q HA 0.624 4.964 4.340 -0.000 0.000 0.273 19 Q C -0.974 175.145 176.000 0.197 0.000 1.089 19 Q CA -1.075 54.809 55.803 0.136 0.000 0.812 19 Q CB 2.844 31.632 28.738 0.083 0.000 1.353 19 Q HN 0.615 nan 8.270 nan 0.000 0.438 20 I N 2.216 122.875 120.570 0.148 0.000 2.337 20 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 20 I C 0.341 176.407 176.117 -0.085 0.000 1.046 20 I CA 0.209 61.516 61.300 0.012 0.000 1.324 20 I CB 1.120 39.141 38.000 0.034 0.000 1.409 20 I HN 0.704 nan 8.210 nan 0.000 0.494 21 Q N 6.178 125.874 119.800 -0.174 0.000 2.226 21 Q HA 0.249 4.589 4.340 -0.000 0.000 0.199 21 Q C 0.338 176.268 176.000 -0.116 0.000 0.945 21 Q CA 0.852 56.591 55.803 -0.107 0.000 0.861 21 Q CB 0.222 28.916 28.738 -0.074 0.000 0.953 21 Q HN 0.720 nan 8.270 nan 0.000 0.490 22 R N -0.561 119.826 120.500 -0.188 0.000 2.604 22 R HA 0.455 4.795 4.340 -0.000 0.000 0.261 22 R C -1.682 174.500 176.300 -0.197 0.000 1.080 22 R CA -0.244 55.800 56.100 -0.092 0.000 0.917 22 R CB 1.135 31.464 30.300 0.047 0.000 1.252 22 R HN -0.002 nan 8.270 nan 0.000 0.456 23 I N 5.236 125.680 120.570 -0.209 0.000 2.436 23 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 23 I C -1.127 174.854 176.117 -0.227 0.000 1.010 23 I CA -0.773 60.255 61.300 -0.455 0.000 1.098 23 I CB 1.459 39.021 38.000 -0.731 0.000 1.266 23 I HN 0.617 nan 8.210 nan 0.000 0.434 24 Y N 3.679 123.850 120.300 -0.214 0.000 2.670 24 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 24 Y C -1.421 174.430 175.900 -0.081 0.000 1.185 24 Y CA -1.366 56.659 58.100 -0.124 0.000 1.053 24 Y CB 0.754 39.155 38.460 -0.098 0.000 1.298 24 Y HN 0.086 nan 8.280 nan 0.000 0.459 25 V N 2.230 122.239 119.914 0.159 0.000 2.427 25 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 25 V C 0.207 176.411 176.094 0.184 0.000 1.034 25 V CA -0.669 61.693 62.300 0.104 0.000 0.893 25 V CB 1.523 33.387 31.823 0.068 0.000 0.982 25 V HN 0.908 nan 8.190 nan 0.000 0.452 26 K N 1.895 122.388 120.400 0.155 0.000 2.308 26 K HA 0.219 4.539 4.320 -0.000 0.000 0.197 26 K C -0.129 176.527 176.600 0.092 0.000 1.049 26 K CA 0.395 56.772 56.287 0.149 0.000 0.991 26 K CB 0.409 33.003 32.500 0.157 0.000 0.836 26 K HN 0.761 nan 8.250 nan 0.000 0.500 27 D N -0.393 120.056 120.400 0.081 0.000 2.803 27 D HA 0.288 4.928 4.640 -0.000 0.000 0.218 27 D C -1.877 174.466 176.300 0.072 0.000 1.245 27 D CA -0.504 53.539 54.000 0.071 0.000 0.821 27 D CB 2.055 42.896 40.800 0.068 0.000 1.626 27 D HN -0.282 nan 8.370 nan 0.000 0.487 28 V N 1.761 121.719 119.914 0.072 0.000 2.888 28 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 28 V C -0.928 175.223 176.094 0.094 0.000 1.114 28 V CA -0.673 61.676 62.300 0.082 0.000 0.940 28 V CB 1.970 33.836 31.823 0.070 0.000 1.021 28 V HN 0.569 nan 8.190 nan 0.000 0.426 29 S N 3.617 119.389 115.700 0.121 0.000 2.566 29 S HA 0.799 5.269 4.470 -0.000 0.000 0.273 29 S C -1.918 172.805 174.600 0.205 0.000 1.157 29 S CA -0.361 57.919 58.200 0.133 0.000 0.938 29 S CB 1.250 64.506 63.200 0.093 0.000 1.087 29 S HN 0.739 nan 8.310 nan 0.000 0.474 30 F N 3.614 123.591 119.950 0.047 0.000 2.557 30 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 30 F C -0.790 175.053 175.800 0.073 0.000 1.141 30 F CA -0.362 57.669 58.000 0.051 0.000 0.922 30 F CB 1.655 40.667 39.000 0.021 0.000 1.194 30 F HN 0.690 nan 8.300 nan 0.000 0.443 31 E N 4.452 124.274 120.200 -0.630 0.000 2.275 31 E HA 0.727 5.077 4.350 -0.000 0.000 0.270 31 E C -1.829 174.505 176.600 -0.443 0.000 0.882 31 E CA -0.918 55.261 56.400 -0.369 0.000 0.758 31 E CB 1.892 31.501 29.700 -0.151 0.000 1.195 31 E HN 0.769 nan 8.360 nan 0.000 0.419 32 A N 5.665 128.375 122.820 -0.183 0.000 2.978 32 A HA 0.383 4.703 4.320 -0.000 0.000 0.341 32 A C -2.175 175.414 177.584 0.008 0.000 1.105 32 A CA -1.202 50.837 52.037 0.003 0.000 0.819 32 A CB 0.512 19.671 19.000 0.265 0.000 1.080 32 A HN 0.549 nan 8.150 nan 0.000 0.476 33 P HA -0.146 nan 4.420 nan 0.000 0.215 33 P C 0.443 177.721 177.300 -0.036 0.000 1.157 33 P CA 1.222 64.309 63.100 -0.020 0.000 0.874 33 P CB 0.154 31.840 31.700 -0.025 0.000 0.790 34 N N -0.071 118.568 118.700 -0.102 0.000 2.597 34 N HA 0.133 4.873 4.740 -0.000 0.000 0.269 34 N C -0.130 175.022 175.510 -0.597 0.000 1.204 34 N CA 0.217 53.094 53.050 -0.287 0.000 0.947 34 N CB -0.143 38.197 38.487 -0.245 0.000 1.258 34 N HN 0.249 nan 8.380 nan 0.000 0.508 35 L N 1.197 122.211 121.223 -0.349 0.000 2.344 35 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 35 L C -0.975 175.818 176.870 -0.129 0.000 1.035 35 L CA -1.399 53.211 54.840 -0.384 0.000 0.807 35 L CB 1.642 43.564 42.059 -0.229 0.000 1.237 35 L HN -0.055 nan 8.230 nan 0.000 0.442 36 P HA 0.029 nan 4.420 nan 0.000 0.267 36 P C 0.873 178.116 177.300 -0.095 0.000 1.289 36 P CA 0.370 63.422 63.100 -0.081 0.000 0.866 36 P CB 0.088 31.897 31.700 0.181 0.000 1.309 37 H N -0.096 118.946 119.070 -0.048 0.000 2.456 37 H HA -0.056 4.500 4.556 -0.000 0.000 0.296 37 H C 1.710 177.033 175.328 -0.008 0.000 1.079 37 H CA 0.478 56.526 56.048 0.000 0.000 1.322 37 H CB -1.119 28.649 29.762 0.009 0.000 1.388 37 H HN 0.079 nan 8.280 nan 0.000 0.538 38 I N 1.267 121.605 120.570 -0.386 0.000 2.530 38 I HA -0.189 3.981 4.170 -0.000 0.000 0.257 38 I C 1.674 177.810 176.117 0.030 0.000 1.179 38 I CA 0.732 61.930 61.300 -0.169 0.000 1.440 38 I CB -0.850 37.029 38.000 -0.202 0.000 1.087 38 I HN 0.063 nan 8.210 nan 0.000 0.440 39 F N -0.601 119.392 119.950 0.071 0.000 2.699 39 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 39 F C 2.333 178.182 175.800 0.081 0.000 1.154 39 F CA 0.374 58.407 58.000 0.055 0.000 1.457 39 F CB -0.168 38.810 39.000 -0.036 0.000 1.106 39 F HN 0.222 nan 8.300 nan 0.000 0.585 40 Q N 0.191 120.141 119.800 0.250 0.000 2.384 40 Q HA 0.024 4.364 4.340 -0.000 0.000 0.207 40 Q C 0.551 176.652 176.000 0.169 0.000 0.904 40 Q CA 0.021 55.935 55.803 0.185 0.000 0.933 40 Q CB 0.421 29.252 28.738 0.155 0.000 1.077 40 Q HN 0.419 nan 8.270 nan 0.000 0.522 41 Q N 0.876 120.791 119.800 0.192 0.000 2.317 41 Q HA 0.130 4.470 4.340 -0.000 0.000 0.229 41 Q C -0.748 175.378 176.000 0.210 0.000 0.984 41 Q CA 0.005 55.909 55.803 0.169 0.000 0.911 41 Q CB 0.860 29.688 28.738 0.150 0.000 1.217 41 Q HN 0.194 nan 8.270 nan 0.000 0.501 42 E N 1.095 121.389 120.200 0.157 0.000 2.316 42 E HA -0.037 4.313 4.350 -0.000 0.000 0.275 42 E C -0.764 175.969 176.600 0.221 0.000 1.029 42 E CA -0.096 56.409 56.400 0.175 0.000 0.871 42 E CB 0.666 30.428 29.700 0.104 0.000 1.022 42 E HN 0.511 nan 8.360 nan 0.000 0.418 43 W N 5.553 126.904 121.300 0.084 0.000 2.229 43 W HA 0.010 4.670 4.660 -0.000 0.000 0.475 43 W C -0.626 175.931 176.519 0.063 0.000 0.936 43 W CA -0.078 57.324 57.345 0.095 0.000 1.783 43 W CB -0.080 29.452 29.460 0.120 0.000 1.760 43 W HN 0.286 nan 8.180 nan 0.000 0.318 44 K N 6.200 126.404 120.400 -0.327 0.000 2.533 44 K HA 0.209 4.529 4.320 -0.000 0.000 0.207 44 K C -2.311 173.986 176.600 -0.506 0.000 1.052 44 K CA -1.524 54.577 56.287 -0.309 0.000 1.030 44 K CB 1.160 33.573 32.500 -0.146 0.000 1.522 44 K HN 0.114 nan 8.250 nan 0.000 0.543 45 P HA 0.037 nan 4.420 nan 0.000 0.271 45 P C -0.973 176.114 177.300 -0.355 0.000 1.216 45 P CA -0.185 62.491 63.100 -0.706 0.000 0.771 45 P CB 0.894 32.136 31.700 -0.764 0.000 0.864 46 K N 3.860 124.071 120.400 -0.315 0.000 2.507 46 K HA 0.326 4.646 4.320 -0.000 0.000 0.253 46 K C -0.910 175.582 176.600 -0.180 0.000 0.969 46 K CA -0.951 55.219 56.287 -0.195 0.000 0.908 46 K CB 0.576 32.976 32.500 -0.168 0.000 1.127 46 K HN 0.316 nan 8.250 nan 0.000 0.437 47 L N 3.469 124.624 121.223 -0.113 0.000 2.290 47 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 47 L C -0.236 176.629 176.870 -0.008 0.000 1.078 47 L CA 0.347 55.144 54.840 -0.072 0.000 0.815 47 L CB 1.301 43.350 42.059 -0.017 0.000 1.162 47 L HN 0.643 nan 8.230 nan 0.000 0.435 48 G N 4.738 113.538 108.800 0.000 0.000 2.368 48 G HA2 0.487 4.447 3.960 -0.000 0.000 0.320 48 G HA3 0.487 4.447 3.960 -0.000 0.000 0.320 48 G C -1.583 173.426 174.900 0.182 0.000 1.158 48 G CA -0.280 44.856 45.100 0.061 0.000 0.912 48 G HN 0.500 nan 8.290 nan 0.000 0.456 49 F N 2.771 122.730 119.950 0.014 0.000 2.499 49 F HA 0.523 5.050 4.527 -0.000 0.000 0.333 49 F C -1.335 174.486 175.800 0.036 0.000 1.138 49 F CA -2.069 55.957 58.000 0.043 0.000 0.945 49 F CB 1.990 41.022 39.000 0.053 0.000 1.181 49 F HN 0.275 nan 8.300 nan 0.000 0.435 50 D N 5.773 126.343 120.400 0.284 0.000 2.248 50 D HA 0.647 5.287 4.640 -0.000 0.000 0.246 50 D C -1.189 175.100 176.300 -0.018 0.000 1.027 50 D CA -0.063 53.947 54.000 0.016 0.000 0.853 50 D CB 2.584 43.430 40.800 0.077 0.000 1.243 50 D HN 0.692 nan 8.370 nan 0.000 0.462 51 L N 0.966 122.104 121.223 -0.141 0.000 2.506 51 L HA 0.668 5.008 4.340 -0.000 0.000 0.257 51 L C -1.405 175.461 176.870 -0.007 0.000 0.964 51 L CA -0.163 54.648 54.840 -0.048 0.000 0.836 51 L CB 1.648 43.574 42.059 -0.222 0.000 1.384 51 L HN 0.619 nan 8.230 nan 0.000 0.410 52 S N 1.190 116.938 115.700 0.081 0.000 2.595 52 S HA 0.702 5.172 4.470 -0.000 0.000 0.270 52 S C -1.057 173.611 174.600 0.113 0.000 1.145 52 S CA -0.415 57.832 58.200 0.079 0.000 0.825 52 S CB 1.898 65.133 63.200 0.057 0.000 1.107 52 S HN 0.813 nan 8.310 nan 0.000 0.461 53 T N -0.016 114.594 114.554 0.094 0.000 2.896 53 T HA 0.781 5.131 4.350 -0.000 0.000 0.297 53 T C -2.056 172.674 174.700 0.050 0.000 1.108 53 T CA -0.362 61.783 62.100 0.076 0.000 1.004 53 T CB 1.566 70.474 68.868 0.066 0.000 1.159 53 T HN 1.023 nan 8.240 nan 0.000 0.499 54 E N 1.024 121.246 120.200 0.037 0.000 2.375 54 E HA 0.590 4.940 4.350 -0.000 0.000 0.280 54 E C -1.591 175.028 176.600 0.032 0.000 0.972 54 E CA -0.976 55.445 56.400 0.035 0.000 0.782 54 E CB 1.683 31.415 29.700 0.053 0.000 1.229 54 E HN 0.467 nan 8.360 nan 0.000 0.439 55 T N 1.097 115.669 114.554 0.031 0.000 2.916 55 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 55 T C -1.022 173.736 174.700 0.098 0.000 1.055 55 T CA -0.612 61.525 62.100 0.062 0.000 1.009 55 T CB 1.795 70.678 68.868 0.024 0.000 1.118 55 T HN 0.656 nan 8.240 nan 0.000 0.497 56 T N -0.291 114.344 114.554 0.136 0.000 3.032 56 T HA 0.492 4.842 4.350 -0.000 0.000 0.312 56 T C -0.907 173.864 174.700 0.119 0.000 1.078 56 T CA -0.912 61.258 62.100 0.116 0.000 1.028 56 T CB 1.605 70.520 68.868 0.079 0.000 1.091 56 T HN 0.551 nan 8.240 nan 0.000 0.457 57 Q N 1.625 121.465 119.800 0.066 0.000 2.296 57 Q HA 0.482 4.822 4.340 -0.000 0.000 0.262 57 Q C -0.171 175.759 176.000 -0.117 0.000 0.981 57 Q CA -0.324 55.392 55.803 -0.145 0.000 0.905 57 Q CB 1.032 29.673 28.738 -0.163 0.000 1.186 57 Q HN 0.653 nan 8.270 nan 0.000 0.399 58 V N 3.358 123.179 119.914 -0.156 0.000 3.380 58 V HA 0.496 4.616 4.120 -0.000 0.000 0.307 58 V C 0.150 176.182 176.094 -0.102 0.000 1.434 58 V CA 0.879 63.129 62.300 -0.083 0.000 1.075 58 V CB 0.499 32.305 31.823 -0.027 0.000 0.954 58 V HN 0.894 nan 8.190 nan 0.000 0.444 59 G N -0.939 107.762 108.800 -0.166 0.000 2.340 59 G HA2 0.199 4.159 3.960 -0.000 0.000 0.299 59 G HA3 0.199 4.159 3.960 -0.000 0.000 0.299 59 G C -1.915 172.881 174.900 -0.173 0.000 1.291 59 G CA -0.708 44.313 45.100 -0.131 0.000 0.841 59 G HN -0.034 nan 8.290 nan 0.000 0.500 60 D N 1.439 121.774 120.400 -0.107 0.000 2.358 60 D HA 0.339 4.979 4.640 -0.000 0.000 0.258 60 D C -0.251 175.999 176.300 -0.084 0.000 1.223 60 D CA 0.543 54.492 54.000 -0.086 0.000 0.886 60 D CB 1.107 41.884 40.800 -0.038 0.000 1.120 60 D HN 0.416 nan 8.370 nan 0.000 0.482 61 D N 1.005 121.341 120.400 -0.106 0.000 3.059 61 D HA -0.202 4.438 4.640 -0.000 0.000 0.220 61 D C -0.248 176.049 176.300 -0.004 0.000 1.169 61 D CA 0.701 54.720 54.000 0.031 0.000 0.902 61 D CB -1.209 39.646 40.800 0.092 0.000 1.116 61 D HN 0.456 nan 8.370 nan 0.000 0.417 62 L N 0.695 121.756 121.223 -0.270 0.000 2.298 62 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 62 L C -0.574 176.084 176.870 -0.354 0.000 1.013 62 L CA -0.773 53.974 54.840 -0.154 0.000 0.824 62 L CB 0.822 42.821 42.059 -0.101 0.000 1.221 62 L HN -0.133 nan 8.230 nan 0.000 0.418 63 Y N 1.351 121.707 120.300 0.093 0.000 2.446 63 Y HA 0.347 4.897 4.550 -0.000 0.000 0.345 63 Y C 0.029 176.014 175.900 0.142 0.000 0.984 63 Y CA -0.915 57.245 58.100 0.101 0.000 1.058 63 Y CB 1.858 40.370 38.460 0.087 0.000 1.220 63 Y HN 0.435 nan 8.280 nan 0.000 0.455 64 E N 2.708 123.053 120.200 0.242 0.000 2.081 64 E HA 0.518 4.868 4.350 -0.000 0.000 0.276 64 E C -1.629 175.083 176.600 0.188 0.000 0.950 64 E CA -0.498 56.016 56.400 0.190 0.000 0.776 64 E CB 0.973 30.767 29.700 0.158 0.000 1.094 64 E HN 0.504 nan 8.360 nan 0.000 0.402 65 V N 5.015 125.063 119.914 0.223 0.000 2.427 65 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 65 V C -0.108 176.028 176.094 0.071 0.000 1.034 65 V CA -0.699 61.688 62.300 0.144 0.000 0.893 65 V CB 1.575 33.479 31.823 0.134 0.000 0.982 65 V HN 0.477 nan 8.190 nan 0.000 0.452 66 V N 6.006 125.945 119.914 0.042 0.000 2.495 66 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 66 V C -0.465 175.652 176.094 0.039 0.000 1.031 66 V CA -0.654 61.660 62.300 0.024 0.000 0.871 66 V CB 1.748 33.597 31.823 0.042 0.000 0.988 66 V HN 0.656 nan 8.190 nan 0.000 0.432 67 L N 5.894 127.143 121.223 0.044 0.000 2.280 67 L HA 0.588 4.928 4.340 -0.000 0.000 0.287 67 L C -0.251 176.694 176.870 0.126 0.000 1.023 67 L CA 0.022 54.922 54.840 0.099 0.000 0.819 67 L CB 1.085 43.210 42.059 0.111 0.000 1.212 67 L HN 0.596 nan 8.230 nan 0.000 0.420 68 N N 7.036 125.822 118.700 0.144 0.000 2.419 68 N HA 0.470 5.210 4.740 -0.000 0.000 0.277 68 N C -0.979 174.651 175.510 0.199 0.000 1.006 68 N CA -0.151 52.985 53.050 0.143 0.000 0.923 68 N CB 2.174 40.728 38.487 0.111 0.000 1.140 68 N HN 0.561 nan 8.380 nan 0.000 0.488 69 I N 1.090 121.791 120.570 0.219 0.000 2.447 69 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 69 I C -0.375 175.899 176.117 0.260 0.000 1.023 69 I CA -0.364 61.123 61.300 0.312 0.000 1.083 69 I CB 1.663 39.882 38.000 0.366 0.000 1.245 69 I HN 0.233 nan 8.210 nan 0.000 0.434 70 S N 4.819 120.693 115.700 0.289 0.000 2.473 70 S HA 0.657 5.127 4.470 -0.000 0.000 0.307 70 S C -0.845 173.919 174.600 0.273 0.000 1.094 70 S CA -0.538 57.797 58.200 0.224 0.000 1.070 70 S CB 2.247 65.543 63.200 0.160 0.000 1.019 70 S HN 0.322 nan 8.310 nan 0.000 0.480 71 V N 3.445 123.480 119.914 0.202 0.000 2.623 71 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 71 V C -0.911 175.265 176.094 0.138 0.000 1.054 71 V CA -0.425 61.982 62.300 0.179 0.000 0.882 71 V CB 1.861 33.767 31.823 0.139 0.000 1.002 71 V HN 0.907 nan 8.190 nan 0.000 0.424 72 E N 3.099 123.322 120.200 0.038 0.000 2.256 72 E HA 0.587 4.937 4.350 -0.000 0.000 0.268 72 E C -1.416 175.026 176.600 -0.265 0.000 0.877 72 E CA -0.433 55.905 56.400 -0.102 0.000 0.757 72 E CB 2.233 31.890 29.700 -0.071 0.000 1.183 72 E HN 0.621 nan 8.360 nan 0.000 0.418 73 T N 2.907 117.104 114.554 -0.595 0.000 2.792 73 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 73 T C -0.492 173.877 174.700 -0.552 0.000 0.990 73 T CA -0.605 61.097 62.100 -0.663 0.000 0.960 73 T CB 1.371 69.573 68.868 -1.110 0.000 0.939 73 T HN 0.550 nan 8.240 nan 0.000 0.439 74 T N 0.889 115.208 114.554 -0.392 0.000 2.908 74 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 74 T C -0.754 173.737 174.700 -0.347 0.000 1.034 74 T CA -0.997 60.917 62.100 -0.310 0.000 1.010 74 T CB 1.007 69.751 68.868 -0.207 0.000 1.068 74 T HN 0.144 nan 8.240 nan 0.000 0.481 75 L N 2.929 123.979 121.223 -0.288 0.000 2.276 75 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 75 L C 1.778 178.535 176.870 -0.187 0.000 1.061 75 L CA -0.164 54.499 54.840 -0.296 0.000 0.807 75 L CB 0.876 42.815 42.059 -0.200 0.000 1.177 75 L HN 0.960 nan 8.230 nan 0.000 0.429 76 E N 1.044 121.134 120.200 -0.183 0.000 2.077 76 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 76 E C -0.064 176.489 176.600 -0.079 0.000 0.989 76 E CA 1.268 57.596 56.400 -0.120 0.000 0.800 76 E CB -0.027 29.606 29.700 -0.111 0.000 0.746 76 E HN 0.538 nan 8.360 nan 0.000 0.452 77 D N 0.570 120.931 120.400 -0.066 0.000 2.355 77 D HA -0.008 4.632 4.640 -0.000 0.000 0.253 77 D C 0.839 177.124 176.300 -0.025 0.000 1.187 77 D CA 1.010 54.988 54.000 -0.036 0.000 0.900 77 D CB 0.494 41.282 40.800 -0.020 0.000 0.915 77 D HN 0.332 nan 8.370 nan 0.000 0.516 78 S N -3.159 112.520 115.700 -0.036 0.000 2.099 78 S HA 0.158 4.628 4.470 -0.000 0.000 0.253 78 S C 1.591 176.170 174.600 -0.034 0.000 0.937 78 S CA 0.629 58.815 58.200 -0.023 0.000 1.507 78 S CB 0.015 63.211 63.200 -0.006 0.000 1.110 78 S HN 0.214 nan 8.310 nan 0.000 0.532 79 G N 1.639 110.405 108.800 -0.057 0.000 2.212 79 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.266 79 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.266 79 G C -0.360 174.498 174.900 -0.070 0.000 0.978 79 G CA 0.414 45.475 45.100 -0.066 0.000 0.632 79 G HN 0.658 nan 8.290 nan 0.000 0.537 80 D N 0.249 120.614 120.400 -0.058 0.000 2.423 80 D HA 0.380 5.020 4.640 -0.000 0.000 0.238 80 D C 0.864 177.109 176.300 -0.092 0.000 1.142 80 D CA -0.008 53.960 54.000 -0.053 0.000 0.884 80 D CB 1.352 42.138 40.800 -0.024 0.000 1.199 80 D HN 0.182 nan 8.370 nan 0.000 0.438 81 V N 2.110 121.967 119.914 -0.094 0.000 2.488 81 V HA 0.289 4.409 4.120 -0.000 0.000 0.277 81 V C 1.246 177.260 176.094 -0.134 0.000 1.046 81 V CA -0.068 62.147 62.300 -0.142 0.000 0.986 81 V CB 1.064 32.812 31.823 -0.126 0.000 0.989 81 V HN 0.732 nan 8.190 nan 0.000 0.475 82 A N 5.604 128.293 122.820 -0.218 0.000 1.878 82 A HA 0.419 4.739 4.320 -0.000 0.000 0.213 82 A C 0.498 177.966 177.584 -0.193 0.000 1.192 82 A CA 1.125 53.092 52.037 -0.115 0.000 0.619 82 A CB 0.085 19.038 19.000 -0.077 0.000 0.837 82 A HN 1.111 nan 8.150 nan 0.000 0.446 83 F N -3.454 116.295 119.950 -0.335 0.000 2.725 83 F HA 0.712 5.239 4.527 -0.000 0.000 0.309 83 F C -1.546 174.062 175.800 -0.319 0.000 1.132 83 F CA -2.006 55.735 58.000 -0.431 0.000 0.957 83 F CB 0.509 39.128 39.000 -0.634 0.000 1.286 83 F HN -0.084 nan 8.300 nan 0.000 0.440 84 I N 2.347 122.896 120.570 -0.036 0.000 2.545 84 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 84 I C -1.317 174.826 176.117 0.044 0.000 1.040 84 I CA -0.875 60.436 61.300 0.018 0.000 1.068 84 I CB 1.965 39.938 38.000 -0.045 0.000 1.251 84 I HN 0.958 nan 8.210 nan 0.000 0.424 85 C N 5.981 125.395 119.300 0.190 0.000 2.505 85 C HA 0.474 4.934 4.460 -0.000 0.000 0.342 85 C C -0.798 174.302 174.990 0.183 0.000 1.121 85 C CA -0.232 58.929 59.018 0.237 0.000 1.306 85 C CB 0.751 28.715 27.740 0.373 0.000 1.897 85 C HN 0.829 nan 8.230 nan 0.000 0.446 86 E N 3.910 124.202 120.200 0.153 0.000 2.187 86 E HA 0.668 5.018 4.350 -0.000 0.000 0.268 86 E C -1.189 175.486 176.600 0.124 0.000 0.896 86 E CA -0.592 55.888 56.400 0.133 0.000 0.766 86 E CB 2.400 32.164 29.700 0.107 0.000 1.142 86 E HN 0.486 nan 8.360 nan 0.000 0.408 87 V N 2.870 122.858 119.914 0.123 0.000 2.709 87 V HA 0.309 4.429 4.120 -0.000 0.000 0.308 87 V C -0.528 175.627 176.094 0.101 0.000 1.062 87 V CA -0.809 61.553 62.300 0.103 0.000 0.901 87 V CB 2.135 34.013 31.823 0.091 0.000 1.003 87 V HN 0.557 nan 8.190 nan 0.000 0.425 88 K N 3.223 123.672 120.400 0.081 0.000 2.540 88 K HA 0.440 4.760 4.320 -0.000 0.000 0.218 88 K C -0.538 176.087 176.600 0.042 0.000 1.017 88 K CA -0.515 55.815 56.287 0.072 0.000 1.029 88 K CB 0.898 33.441 32.500 0.073 0.000 1.348 88 K HN 0.686 nan 8.250 nan 0.000 0.508 89 Q N 2.285 122.102 119.800 0.029 0.000 2.267 89 Q HA 0.534 4.874 4.340 -0.000 0.000 0.255 89 Q C -1.355 174.578 176.000 -0.112 0.000 0.923 89 Q CA -0.091 55.690 55.803 -0.037 0.000 0.925 89 Q CB 1.610 30.349 28.738 0.001 0.000 1.195 89 Q HN 0.630 nan 8.270 nan 0.000 0.417 90 A N 2.259 124.897 122.820 -0.303 0.000 2.530 90 A HA 1.006 5.326 4.320 -0.000 0.000 0.288 90 A C -0.691 176.435 177.584 -0.763 0.000 1.172 90 A CA -0.267 51.507 52.037 -0.438 0.000 0.733 90 A CB 1.791 20.541 19.000 -0.415 0.000 1.320 90 A HN 0.864 nan 8.150 nan 0.000 0.419 91 G N -1.248 107.182 108.800 -0.617 0.000 2.732 91 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 91 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 91 G C -1.937 172.616 174.900 -0.580 0.000 1.448 91 G CA -0.329 44.316 45.100 -0.758 0.000 0.911 91 G HN 1.007 nan 8.290 nan 0.000 0.528 92 V N 1.618 121.218 119.914 -0.524 0.000 2.370 92 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 92 V C -0.821 175.003 176.094 -0.450 0.000 1.029 92 V CA -0.355 61.807 62.300 -0.230 0.000 0.870 92 V CB 0.561 32.382 31.823 -0.002 0.000 0.984 92 V HN 0.519 nan 8.190 nan 0.000 0.451 93 F N 1.796 121.785 119.950 0.065 0.000 2.538 93 F HA 0.537 5.064 4.527 -0.000 0.000 0.325 93 F C 0.637 176.507 175.800 0.117 0.000 1.066 93 F CA -0.740 57.298 58.000 0.063 0.000 0.946 93 F CB 1.984 41.003 39.000 0.031 0.000 1.199 93 F HN 0.217 nan 8.300 nan 0.000 0.473 94 T N 4.186 118.905 114.554 0.276 0.000 2.753 94 T HA 0.642 4.992 4.350 -0.000 0.000 0.297 94 T C -0.374 174.453 174.700 0.212 0.000 0.981 94 T CA -0.240 61.984 62.100 0.208 0.000 0.956 94 T CB -0.108 68.832 68.868 0.119 0.000 0.936 94 T HN 0.292 nan 8.240 nan 0.000 0.463 95 I N 3.267 123.997 120.570 0.266 0.000 2.498 95 I HA 0.621 4.791 4.170 -0.000 0.000 0.290 95 I C -0.081 176.132 176.117 0.159 0.000 1.032 95 I CA -0.708 60.678 61.300 0.144 0.000 1.073 95 I CB 2.042 40.029 38.000 -0.022 0.000 1.251 95 I HN 0.668 nan 8.210 nan 0.000 0.426 96 S N 2.734 118.482 115.700 0.080 0.000 2.552 96 S HA 0.743 5.213 4.470 -0.000 0.000 0.272 96 S C -0.099 174.523 174.600 0.037 0.000 1.150 96 S CA -0.142 58.103 58.200 0.074 0.000 0.849 96 S CB 1.776 65.027 63.200 0.085 0.000 1.113 96 S HN 1.512 nan 8.310 nan 0.000 0.458 97 G N 0.587 109.407 108.800 0.033 0.000 2.248 97 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.252 97 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.252 97 G C -0.611 174.293 174.900 0.008 0.000 1.085 97 G CA 0.122 45.235 45.100 0.020 0.000 0.845 97 G HN 1.052 nan 8.290 nan 0.000 0.494 98 L N -0.904 120.322 121.223 0.004 0.000 2.422 98 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 98 L C 0.206 177.079 176.870 0.006 0.000 0.984 98 L CA -1.267 53.569 54.840 -0.007 0.000 0.819 98 L CB 1.953 43.992 42.059 -0.032 0.000 1.330 98 L HN 0.129 nan 8.230 nan 0.000 0.410 99 E N 0.792 120.999 120.200 0.011 0.000 2.408 99 E HA 0.008 4.358 4.350 -0.000 0.000 0.259 99 E C 0.306 176.930 176.600 0.040 0.000 1.110 99 E CA 0.207 56.623 56.400 0.026 0.000 0.929 99 E CB 0.815 30.531 29.700 0.027 0.000 0.971 99 E HN 0.521 nan 8.360 nan 0.000 0.438 100 D N 1.302 121.735 120.400 0.055 0.000 2.248 100 D HA -0.261 4.379 4.640 -0.000 0.000 0.189 100 D C 1.597 177.970 176.300 0.123 0.000 1.011 100 D CA 2.194 56.244 54.000 0.083 0.000 0.868 100 D CB -0.121 40.730 40.800 0.085 0.000 0.931 100 D HN 0.249 nan 8.370 nan 0.000 0.449 101 V N 0.368 120.362 119.914 0.134 0.000 2.379 101 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 101 V C 2.322 178.515 176.094 0.165 0.000 1.044 101 V CA 1.594 64.026 62.300 0.219 0.000 1.036 101 V CB -0.629 31.318 31.823 0.208 0.000 0.664 101 V HN 0.270 nan 8.190 nan 0.000 0.453 102 Q N -0.500 119.336 119.800 0.060 0.000 2.124 102 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 102 Q C 2.225 178.199 176.000 -0.043 0.000 0.977 102 Q CA 1.918 57.711 55.803 -0.018 0.000 0.850 102 Q CB -0.420 28.301 28.738 -0.027 0.000 0.901 102 Q HN 0.580 nan 8.270 nan 0.000 0.429 103 M N 1.046 120.628 119.600 -0.030 0.000 2.175 103 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 103 M C 2.022 178.251 176.300 -0.117 0.000 1.063 103 M CA 1.681 56.922 55.300 -0.098 0.000 1.119 103 M CB -0.345 32.202 32.600 -0.088 0.000 1.377 103 M HN 0.147 nan 8.290 nan 0.000 0.415 104 A N -1.001 121.829 122.820 0.017 0.000 1.933 104 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 104 A C 2.330 179.909 177.584 -0.009 0.000 1.175 104 A CA 1.905 53.976 52.037 0.057 0.000 0.628 104 A CB -1.363 17.917 19.000 0.467 0.000 0.814 104 A HN 0.773 nan 8.150 nan 0.000 0.444 105 H N -1.072 117.819 119.070 -0.299 0.000 2.389 105 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 105 H C 2.234 177.307 175.328 -0.425 0.000 1.081 105 H CA 1.791 57.352 56.048 -0.811 0.000 1.345 105 H CB -0.296 28.708 29.762 -1.263 0.000 1.393 105 H HN 0.502 nan 8.280 nan 0.000 0.520 106 C N 0.717 119.816 119.300 -0.334 0.000 2.425 106 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 106 C C 2.963 177.708 174.990 -0.407 0.000 1.280 106 C CA 0.572 59.385 59.018 -0.342 0.000 1.744 106 C CB -1.260 26.325 27.740 -0.259 0.000 1.989 106 C HN 0.516 nan 8.230 nan 0.000 0.491 107 L N 0.377 121.377 121.223 -0.371 0.000 2.179 107 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 107 L C 2.633 179.319 176.870 -0.307 0.000 1.096 107 L CA 2.006 56.632 54.840 -0.356 0.000 0.779 107 L CB -0.801 41.047 42.059 -0.351 0.000 0.922 107 L HN 0.539 nan 8.230 nan 0.000 0.443 108 T N -6.355 108.028 114.554 -0.285 0.000 3.040 108 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 108 T C 1.505 176.120 174.700 -0.141 0.000 1.058 108 T CA 0.596 62.596 62.100 -0.166 0.000 0.988 108 T CB 0.790 69.621 68.868 -0.062 0.000 0.993 108 T HN 0.126 nan 8.240 nan 0.000 0.519 109 S N -0.339 115.150 115.700 -0.351 0.000 3.472 109 S HA 0.185 4.655 4.470 -0.000 0.000 0.247 109 S C 1.828 176.194 174.600 -0.390 0.000 1.084 109 S CA 0.180 58.176 58.200 -0.339 0.000 0.795 109 S CB -0.298 62.544 63.200 -0.596 0.000 0.892 109 S HN 0.375 nan 8.310 nan 0.000 0.513 110 Q N 0.231 119.734 119.800 -0.495 0.000 2.061 110 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 110 Q C 2.225 178.003 176.000 -0.371 0.000 0.984 110 Q CA 2.223 57.826 55.803 -0.334 0.000 0.846 110 Q CB -0.304 28.269 28.738 -0.274 0.000 0.902 110 Q HN 0.679 nan 8.270 nan 0.000 0.421 111 C N -0.006 118.997 119.300 -0.495 0.000 2.462 111 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 111 C C -0.451 174.281 174.990 -0.430 0.000 1.253 111 C CA 0.476 59.106 59.018 -0.647 0.000 1.713 111 C CB -1.355 25.807 27.740 -0.965 0.000 2.049 111 C HN 0.458 nan 8.230 nan 0.000 0.477 112 P HA -0.146 nan 4.420 nan 0.000 0.217 112 P C 1.369 178.183 177.300 -0.810 0.000 1.148 112 P CA 1.435 64.222 63.100 -0.521 0.000 0.828 112 P CB -0.397 30.989 31.700 -0.524 0.000 0.783 113 N N -1.042 117.181 118.700 -0.795 0.000 2.188 113 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 113 N C 1.584 177.013 175.510 -0.136 0.000 1.018 113 N CA 1.126 53.850 53.050 -0.544 0.000 0.858 113 N CB -0.260 38.099 38.487 -0.214 0.000 0.989 113 N HN 0.143 nan 8.380 nan 0.000 0.426 114 M N 0.341 119.883 119.600 -0.097 0.000 2.319 114 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 114 M C 1.868 178.289 176.300 0.202 0.000 1.068 114 M CA 0.882 56.229 55.300 0.078 0.000 1.118 114 M CB 0.095 32.754 32.600 0.098 0.000 1.395 114 M HN 0.143 nan 8.290 nan 0.000 0.435 115 L N -1.552 119.739 121.223 0.112 0.000 2.341 115 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 115 L C 2.302 179.296 176.870 0.206 0.000 1.115 115 L CA 0.387 55.320 54.840 0.155 0.000 0.820 115 L CB -0.619 41.461 42.059 0.036 0.000 0.944 115 L HN 0.203 nan 8.230 nan 0.000 0.452 116 F N 3.004 122.967 119.950 0.020 0.000 2.043 116 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 116 F C -0.362 175.522 175.800 0.139 0.000 1.121 116 F CA 1.691 59.761 58.000 0.116 0.000 1.199 116 F CB -1.573 37.544 39.000 0.195 0.000 0.968 116 F HN 0.029 nan 8.300 nan 0.000 0.478 117 P HA -0.229 nan 4.420 nan 0.000 0.219 117 P C 1.276 178.415 177.300 -0.269 0.000 1.146 117 P CA 1.846 64.806 63.100 -0.233 0.000 0.808 117 P CB -0.474 31.168 31.700 -0.097 0.000 0.779 118 Y N 0.814 121.032 120.300 -0.136 0.000 2.184 118 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 118 Y C 2.934 178.750 175.900 -0.140 0.000 1.129 118 Y CA 1.491 59.526 58.100 -0.109 0.000 1.144 118 Y CB -1.316 37.101 38.460 -0.071 0.000 0.995 118 Y HN -0.058 nan 8.280 nan 0.000 0.513 119 A N -0.027 122.794 122.820 0.002 0.000 1.969 119 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 119 A C 2.228 179.709 177.584 -0.172 0.000 1.169 119 A CA 1.484 53.491 52.037 -0.050 0.000 0.635 119 A CB -0.631 18.377 19.000 0.013 0.000 0.810 119 A HN 0.417 nan 8.150 nan 0.000 0.445 120 R N -0.455 119.812 120.500 -0.389 0.000 2.073 120 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 120 R C 2.233 178.400 176.300 -0.220 0.000 1.134 120 R CA 1.584 57.436 56.100 -0.414 0.000 0.952 120 R CB -0.222 29.698 30.300 -0.635 0.000 0.850 120 R HN 0.487 nan 8.270 nan 0.000 0.433 121 E N 0.815 120.900 120.200 -0.193 0.000 2.085 121 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 121 E C 1.912 178.450 176.600 -0.104 0.000 0.994 121 E CA 1.117 57.436 56.400 -0.136 0.000 0.801 121 E CB -0.185 29.434 29.700 -0.135 0.000 0.743 121 E HN 0.281 nan 8.360 nan 0.000 0.453 122 L N 0.212 121.387 121.223 -0.080 0.000 2.056 122 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 122 L C 2.517 179.336 176.870 -0.086 0.000 1.078 122 L CA 1.200 56.003 54.840 -0.061 0.000 0.749 122 L CB -0.561 41.486 42.059 -0.019 0.000 0.901 122 L HN -0.047 nan 8.230 nan 0.000 0.433 123 V N -0.370 119.496 119.914 -0.081 0.000 2.343 123 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 123 V C 2.723 178.739 176.094 -0.131 0.000 1.051 123 V CA 1.781 64.034 62.300 -0.078 0.000 1.036 123 V CB -0.948 30.843 31.823 -0.053 0.000 0.654 123 V HN 0.742 nan 8.190 nan 0.000 0.451 124 S N 0.390 116.016 115.700 -0.122 0.000 2.368 124 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 124 S C 1.967 176.474 174.600 -0.155 0.000 1.029 124 S CA 1.578 59.705 58.200 -0.121 0.000 0.988 124 S CB -0.765 62.379 63.200 -0.093 0.000 0.838 124 S HN 0.633 nan 8.310 nan 0.000 0.462 125 N N 2.007 120.616 118.700 -0.151 0.000 2.069 125 N HA -0.056 4.684 4.740 -0.000 0.000 0.191 125 N C 1.800 177.161 175.510 -0.248 0.000 1.031 125 N CA 1.736 54.689 53.050 -0.161 0.000 0.852 125 N CB -0.498 37.914 38.487 -0.125 0.000 1.018 125 N HN 0.496 nan 8.380 nan 0.000 0.423 126 L N 0.408 121.434 121.223 -0.328 0.000 2.056 126 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 126 L C 2.506 178.806 176.870 -0.949 0.000 1.078 126 L CA 0.654 55.123 54.840 -0.619 0.000 0.749 126 L CB -0.404 41.296 42.059 -0.598 0.000 0.901 126 L HN -0.017 nan 8.230 nan 0.000 0.433 127 V N 0.297 119.815 119.914 -0.660 0.000 2.407 127 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 127 V C 2.241 178.202 176.094 -0.222 0.000 1.055 127 V CA 2.105 64.095 62.300 -0.517 0.000 1.049 127 V CB -0.750 30.820 31.823 -0.422 0.000 0.662 127 V HN 0.528 nan 8.190 nan 0.000 0.455 128 N N 0.538 119.113 118.700 -0.209 0.000 2.223 128 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 128 N C 1.883 177.302 175.510 -0.152 0.000 1.016 128 N CA 1.366 54.333 53.050 -0.137 0.000 0.863 128 N CB -0.215 38.195 38.487 -0.127 0.000 0.983 128 N HN 0.394 nan 8.380 nan 0.000 0.429 129 R N -1.191 119.177 120.500 -0.220 0.000 2.285 129 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 129 R C 1.604 177.845 176.300 -0.099 0.000 1.068 129 R CA 0.977 56.973 56.100 -0.173 0.000 1.004 129 R CB -0.151 30.024 30.300 -0.207 0.000 0.873 129 R HN 0.228 nan 8.270 nan 0.000 0.467 130 G N 0.168 108.939 108.800 -0.047 0.000 3.088 130 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 130 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 130 G C 0.348 175.138 174.900 -0.183 0.000 1.159 130 G CA 0.457 45.653 45.100 0.160 0.000 0.760 130 G HN 0.289 nan 8.290 nan 0.000 0.550 131 T N -2.145 112.299 114.554 -0.183 0.000 4.096 131 T HA -0.256 4.094 4.350 -0.000 0.000 0.343 131 T C 0.152 174.597 174.700 -0.426 0.000 0.756 131 T CA 0.699 62.603 62.100 -0.326 0.000 1.914 131 T CB -2.976 65.614 68.868 -0.463 0.000 1.873 131 T HN 0.204 nan 8.240 nan 0.000 0.850 132 F N 1.766 121.671 119.950 -0.075 0.000 2.440 132 F HA 0.624 5.151 4.527 -0.000 0.000 0.328 132 F C -1.501 174.177 175.800 -0.204 0.000 1.070 132 F CA -2.577 55.338 58.000 -0.141 0.000 1.011 132 F CB 0.814 39.872 39.000 0.097 0.000 1.226 132 F HN -0.064 nan 8.300 nan 0.000 0.491 133 P HA 0.076 nan 4.420 nan 0.000 0.266 133 P C -0.800 176.550 177.300 0.084 0.000 1.195 133 P CA -0.253 62.806 63.100 -0.069 0.000 0.768 133 P CB 0.492 32.104 31.700 -0.147 0.000 0.838 134 A N 3.226 126.072 122.820 0.043 0.000 2.616 134 A HA 0.063 4.383 4.320 -0.000 0.000 0.234 134 A C 0.057 177.701 177.584 0.100 0.000 1.024 134 A CA 0.397 52.462 52.037 0.047 0.000 0.758 134 A CB -0.667 18.345 19.000 0.020 0.000 0.939 134 A HN 0.595 nan 8.150 nan 0.000 0.510 135 L N 3.334 124.601 121.223 0.073 0.000 2.442 135 L HA 0.417 4.757 4.340 -0.000 0.000 0.261 135 L C -1.177 175.709 176.870 0.026 0.000 1.000 135 L CA -0.377 54.519 54.840 0.093 0.000 0.882 135 L CB 1.029 43.182 42.059 0.157 0.000 1.207 135 L HN 0.628 nan 8.230 nan 0.000 0.443 136 N N 6.231 124.948 118.700 0.028 0.000 2.621 136 N HA 0.343 5.083 4.740 -0.000 0.000 0.237 136 N C -0.564 174.964 175.510 0.030 0.000 0.997 136 N CA -0.444 52.609 53.050 0.006 0.000 0.918 136 N CB 1.834 40.328 38.487 0.012 0.000 1.122 136 N HN 0.593 nan 8.380 nan 0.000 0.510 137 L N 1.308 122.533 121.223 0.002 0.000 2.653 137 L HA -0.082 4.258 4.340 -0.000 0.000 0.288 137 L C 1.032 178.036 176.870 0.223 0.000 1.243 137 L CA 0.653 55.522 54.840 0.048 0.000 0.906 137 L CB -0.020 42.048 42.059 0.016 0.000 1.154 137 L HN 0.328 nan 8.230 nan 0.000 0.498 138 S N 3.827 119.643 115.700 0.193 0.000 2.592 138 S HA 0.248 4.718 4.470 -0.000 0.000 0.271 138 S C -1.974 172.752 174.600 0.209 0.000 1.326 138 S CA -0.974 57.338 58.200 0.187 0.000 1.024 138 S CB 0.894 64.165 63.200 0.119 0.000 0.921 138 S HN 0.446 nan 8.310 nan 0.000 0.527 139 P HA 0.029 nan 4.420 nan 0.000 0.264 139 P C -1.208 175.963 177.300 -0.216 0.000 1.173 139 P CA 0.152 63.249 63.100 -0.006 0.000 0.761 139 P CB 0.304 32.031 31.700 0.044 0.000 0.794 140 V N 3.531 123.126 119.914 -0.531 0.000 2.555 140 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 140 V C 0.300 176.074 176.094 -0.534 0.000 1.038 140 V CA -0.689 61.230 62.300 -0.635 0.000 0.887 140 V CB 1.810 32.940 31.823 -1.155 0.000 0.991 140 V HN 0.527 nan 8.190 nan 0.000 0.434 141 N N 2.958 121.416 118.700 -0.403 0.000 2.420 141 N HA 0.249 4.989 4.740 -0.000 0.000 0.249 141 N C 0.227 175.540 175.510 -0.329 0.000 1.033 141 N CA -0.122 52.797 53.050 -0.218 0.000 0.944 141 N CB 0.807 39.229 38.487 -0.109 0.000 1.113 141 N HN 0.550 nan 8.380 nan 0.000 0.502 142 F N 1.247 121.151 119.950 -0.076 0.000 2.661 142 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 142 F C 1.898 177.695 175.800 -0.005 0.000 1.137 142 F CA 0.072 58.034 58.000 -0.064 0.000 1.454 142 F CB 0.246 39.191 39.000 -0.092 0.000 1.103 142 F HN 0.433 nan 8.300 nan 0.000 0.577 143 D N 0.547 121.038 120.400 0.153 0.000 2.228 143 D HA -0.208 4.432 4.640 -0.000 0.000 0.203 143 D C 2.342 178.762 176.300 0.199 0.000 0.988 143 D CA 1.261 55.402 54.000 0.236 0.000 0.864 143 D CB -0.123 40.810 40.800 0.222 0.000 0.928 143 D HN 0.326 nan 8.370 nan 0.000 0.469 144 A N 0.707 123.566 122.820 0.065 0.000 1.940 144 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 144 A C 2.353 179.965 177.584 0.047 0.000 1.176 144 A CA 0.913 52.960 52.037 0.017 0.000 0.631 144 A CB -0.626 18.330 19.000 -0.073 0.000 0.814 144 A HN 0.195 nan 8.150 nan 0.000 0.446 145 L N -2.049 119.224 121.223 0.082 0.000 2.109 145 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 145 L C 2.376 179.362 176.870 0.193 0.000 1.086 145 L CA 1.114 56.023 54.840 0.115 0.000 0.760 145 L CB -0.554 41.592 42.059 0.146 0.000 0.910 145 L HN 0.473 nan 8.230 nan 0.000 0.437 146 F N 0.582 120.570 119.950 0.063 0.000 2.046 146 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 146 F C 2.307 178.195 175.800 0.148 0.000 1.123 146 F CA 1.757 59.819 58.000 0.104 0.000 1.199 146 F CB -0.737 38.353 39.000 0.150 0.000 0.972 146 F HN -0.224 nan 8.300 nan 0.000 0.474 147 V N 0.881 120.729 119.914 -0.110 0.000 2.282 147 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 147 V C 2.523 178.531 176.094 -0.143 0.000 1.057 147 V CA 2.375 64.528 62.300 -0.245 0.000 1.032 147 V CB -0.886 30.880 31.823 -0.094 0.000 0.645 147 V HN 0.485 nan 8.190 nan 0.000 0.447 148 E N -0.985 119.195 120.200 -0.033 0.000 2.118 148 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 148 E C 2.151 178.758 176.600 0.011 0.000 0.992 148 E CA 1.879 58.272 56.400 -0.011 0.000 0.804 148 E CB -0.202 29.511 29.700 0.021 0.000 0.741 148 E HN 0.750 nan 8.360 nan 0.000 0.458 149 Y N 0.388 120.646 120.300 -0.070 0.000 2.184 149 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 149 Y C 2.134 177.974 175.900 -0.100 0.000 1.129 149 Y CA 1.508 59.580 58.100 -0.047 0.000 1.144 149 Y CB -0.104 38.367 38.460 0.020 0.000 0.995 149 Y HN 0.039 nan 8.280 nan 0.000 0.513 150 M N 0.583 120.039 119.600 -0.241 0.000 2.086 150 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 150 M C 1.714 177.851 176.300 -0.272 0.000 1.067 150 M CA 1.399 56.496 55.300 -0.339 0.000 1.116 150 M CB -1.439 30.891 32.600 -0.450 0.000 1.348 150 M HN 0.354 nan 8.290 nan 0.000 0.407 151 N N -0.006 118.569 118.700 -0.210 0.000 2.289 151 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 151 N C 1.799 177.220 175.510 -0.148 0.000 1.016 151 N CA 0.829 53.788 53.050 -0.152 0.000 0.872 151 N CB -0.396 38.024 38.487 -0.112 0.000 0.973 151 N HN 0.414 nan 8.380 nan 0.000 0.433 152 R N 0.746 121.138 120.500 -0.179 0.000 2.120 152 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 152 R C 1.479 177.664 176.300 -0.192 0.000 1.123 152 R CA 1.244 57.245 56.100 -0.166 0.000 0.975 152 R CB 0.183 30.377 30.300 -0.178 0.000 0.866 152 R HN 0.074 nan 8.270 nan 0.000 0.446 153 Q N -0.362 119.277 119.800 -0.268 0.000 2.269 153 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 153 Q C 1.981 177.897 176.000 -0.141 0.000 0.946 153 Q CA 1.632 57.300 55.803 -0.226 0.000 0.877 153 Q CB -0.059 28.503 28.738 -0.293 0.000 0.963 153 Q HN 0.464 nan 8.270 nan 0.000 0.472 154 Q N -0.384 119.338 119.800 -0.130 0.000 2.631 154 Q HA 0.181 4.521 4.340 -0.000 0.000 0.220 154 Q C 1.526 177.484 176.000 -0.070 0.000 0.978 154 Q CA 1.255 57.003 55.803 -0.091 0.000 0.961 154 Q CB -0.781 27.905 28.738 -0.087 0.000 0.988 154 Q HN 0.448 nan 8.270 nan 0.000 0.567 155 A N -0.888 121.890 122.820 -0.070 0.000 1.999 155 A HA 0.425 4.745 4.320 -0.000 0.000 0.200 155 A C 2.167 179.725 177.584 -0.044 0.000 1.363 155 A CA 1.198 53.204 52.037 -0.052 0.000 0.844 155 A CB -0.203 18.767 19.000 -0.050 0.000 0.954 155 A HN 0.702 nan 8.150 nan 0.000 0.481 156 E N 0.918 121.088 120.200 -0.049 0.000 2.268 156 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 156 E C 1.488 178.069 176.600 -0.032 0.000 0.995 156 E CA 1.598 57.976 56.400 -0.037 0.000 0.836 156 E CB -0.988 28.689 29.700 -0.039 0.000 0.763 156 E HN 0.686 nan 8.360 nan 0.000 0.491 157 N N 0.133 118.810 118.700 -0.040 0.000 2.270 157 N HA 0.089 4.829 4.740 -0.000 0.000 0.181 157 N C 2.019 177.513 175.510 -0.026 0.000 1.016 157 N CA 1.392 54.423 53.050 -0.032 0.000 0.870 157 N CB -0.148 38.315 38.487 -0.040 0.000 0.979 157 N HN 0.475 nan 8.380 nan 0.000 0.431 158 A N 0.825 123.629 122.820 -0.028 0.000 1.873 158 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 158 A C 2.200 179.774 177.584 -0.018 0.000 1.186 158 A CA 2.066 54.089 52.037 -0.023 0.000 0.616 158 A CB -1.144 17.841 19.000 -0.025 0.000 0.823 158 A HN 0.407 nan 8.150 nan 0.000 0.442 159 E N -0.964 119.225 120.200 -0.018 0.000 2.268 159 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 159 E C 1.779 178.372 176.600 -0.011 0.000 0.995 159 E CA 1.849 58.241 56.400 -0.014 0.000 0.836 159 E CB -1.167 28.525 29.700 -0.013 0.000 0.763 159 E HN 0.907 nan 8.360 nan 0.000 0.491 160 E N 0.029 120.222 120.200 -0.012 0.000 2.230 160 E HA 0.121 4.471 4.350 -0.000 0.000 0.192 160 E C 2.294 178.890 176.600 -0.008 0.000 0.987 160 E CA 1.321 57.716 56.400 -0.009 0.000 0.841 160 E CB -1.037 28.657 29.700 -0.009 0.000 0.783 160 E HN 0.737 nan 8.360 nan 0.000 0.481 161 K N 0.258 120.652 120.400 -0.010 0.000 2.519 161 K HA 0.352 4.672 4.320 -0.000 0.000 0.196 161 K C 1.600 178.197 176.600 -0.006 0.000 1.041 161 K CA 1.243 57.525 56.287 -0.008 0.000 0.954 161 K CB -1.217 31.277 32.500 -0.010 0.000 0.774 161 K HN 0.840 nan 8.250 nan 0.000 0.480 162 S N 0.000 115.696 115.700 -0.006 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517