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_G DATA FIRST_RESID 5 DATA SEQUENCE KQDVAATEEQ QPVLQIQRIY VKDVSFEAPN LPHIFQQEWK PKLGFDLSTE DATA SEQUENCE TTQVGDDLYE VVLNISVETT LEDSGDVAFI CEVKQAGVFT ISGLEDVQMA DATA SEQUENCE HCLTSQCPNM LFPYARELVS NLVNRGTFPA LNLSPVNFDA LFVEYMN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 -0.001 0.000 0.988 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 6 Q N 0.135 119.935 119.800 -0.001 0.000 2.462 6 Q HA 0.619 4.959 4.340 -0.000 0.000 0.247 6 Q C 0.036 176.036 176.000 -0.001 0.000 1.044 6 Q CA 0.065 55.867 55.803 -0.001 0.000 0.803 6 Q CB 0.083 28.820 28.738 -0.001 0.000 1.190 6 Q HN 1.816 nan 8.270 nan 0.000 0.507 7 D N 0.882 121.281 120.400 -0.001 0.000 2.458 7 D HA 0.573 5.213 4.640 -0.000 0.000 0.258 7 D C 0.356 176.655 176.300 -0.001 0.000 1.134 7 D CA 0.058 54.058 54.000 -0.001 0.000 0.915 7 D CB 0.782 41.581 40.800 -0.001 0.000 1.028 7 D HN 1.458 nan 8.370 nan 0.000 0.508 8 V N 1.227 121.140 119.914 -0.002 0.000 2.450 8 V HA 0.517 4.637 4.120 -0.000 0.000 0.264 8 V C 1.276 177.369 176.094 -0.002 0.000 0.996 8 V CA 0.220 62.519 62.300 -0.002 0.000 1.138 8 V CB -0.736 31.086 31.823 -0.002 0.000 1.051 8 V HN 1.064 nan 8.190 nan 0.000 0.470 9 A N 5.650 128.468 122.820 -0.002 0.000 2.540 9 A HA 0.608 4.928 4.320 -0.000 0.000 0.239 9 A C 1.161 178.745 177.584 -0.001 0.000 1.061 9 A CA 0.329 52.365 52.037 -0.001 0.000 0.758 9 A CB -0.134 18.865 19.000 -0.002 0.000 0.991 9 A HN 2.580 nan 8.150 nan 0.000 0.502 10 A N 3.010 125.830 122.820 0.000 0.000 2.608 10 A HA 0.379 4.699 4.320 -0.000 0.000 0.239 10 A C 1.131 178.716 177.584 0.000 0.000 1.018 10 A CA 0.947 52.984 52.037 0.001 0.000 0.766 10 A CB -0.608 18.394 19.000 0.002 0.000 0.928 10 A HN 1.909 nan 8.150 nan 0.000 0.512 11 T N 0.930 115.484 114.554 0.001 0.000 2.824 11 T HA 0.458 4.808 4.350 -0.000 0.000 0.277 11 T C 0.173 174.875 174.700 0.003 0.000 0.975 11 T CA -0.647 61.454 62.100 0.001 0.000 0.966 11 T CB 0.486 69.354 68.868 0.000 0.000 1.054 11 T HN 0.633 nan 8.240 nan 0.000 0.533 12 E N 0.802 121.004 120.200 0.003 0.000 2.408 12 E HA 0.118 4.468 4.350 -0.000 0.000 0.259 12 E C 1.037 177.641 176.600 0.007 0.000 1.110 12 E CA -0.202 56.202 56.400 0.006 0.000 0.929 12 E CB 0.752 30.456 29.700 0.007 0.000 0.971 12 E HN 0.827 nan 8.360 nan 0.000 0.438 13 E N 0.669 120.874 120.200 0.008 0.000 2.118 13 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 13 E C -0.092 176.513 176.600 0.009 0.000 0.992 13 E CA 1.396 57.801 56.400 0.008 0.000 0.804 13 E CB 0.330 30.036 29.700 0.009 0.000 0.741 13 E HN 0.234 nan 8.360 nan 0.000 0.458 14 Q N -0.148 119.658 119.800 0.010 0.000 2.372 14 Q HA 0.171 4.511 4.340 -0.000 0.000 0.273 14 Q C -1.097 174.910 176.000 0.012 0.000 1.078 14 Q CA -0.617 55.193 55.803 0.011 0.000 0.806 14 Q CB 1.758 30.504 28.738 0.014 0.000 1.332 14 Q HN 0.183 nan 8.270 nan 0.000 0.435 15 Q N 2.935 122.742 119.800 0.011 0.000 2.436 15 Q HA -0.009 4.331 4.340 -0.000 0.000 0.326 15 Q C -2.040 173.969 176.000 0.014 0.000 1.079 15 Q CA -0.344 55.465 55.803 0.011 0.000 1.049 15 Q CB 0.270 29.015 28.738 0.011 0.000 1.047 15 Q HN 0.151 nan 8.270 nan 0.000 0.386 16 P HA -0.013 nan 4.420 nan 0.000 0.269 16 P C -1.351 175.960 177.300 0.018 0.000 1.217 16 P CA -0.210 62.897 63.100 0.013 0.000 0.783 16 P CB 0.670 32.372 31.700 0.004 0.000 0.898 17 V N 2.980 122.910 119.914 0.027 0.000 2.487 17 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 17 V C -0.491 175.628 176.094 0.042 0.000 1.028 17 V CA -0.437 61.884 62.300 0.036 0.000 0.860 17 V CB 1.560 33.412 31.823 0.047 0.000 0.991 17 V HN 0.316 nan 8.190 nan 0.000 0.427 18 L N 5.334 126.582 121.223 0.043 0.000 2.442 18 L HA 0.636 4.976 4.340 -0.000 0.000 0.261 18 L C -0.660 176.262 176.870 0.086 0.000 1.000 18 L CA 0.135 55.007 54.840 0.053 0.000 0.882 18 L CB 1.218 43.286 42.059 0.016 0.000 1.207 18 L HN 0.601 nan 8.230 nan 0.000 0.443 19 Q N 4.031 123.903 119.800 0.121 0.000 2.394 19 Q HA 0.538 4.878 4.340 -0.000 0.000 0.273 19 Q C -0.889 175.184 176.000 0.122 0.000 1.089 19 Q CA -0.522 55.343 55.803 0.105 0.000 0.812 19 Q CB 3.112 31.887 28.738 0.063 0.000 1.353 19 Q HN 0.627 nan 8.270 nan 0.000 0.438 20 I N 3.046 123.644 120.570 0.046 0.000 2.337 20 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 20 I C 1.321 177.346 176.117 -0.153 0.000 1.046 20 I CA -0.159 61.061 61.300 -0.134 0.000 1.324 20 I CB 0.958 38.872 38.000 -0.143 0.000 1.409 20 I HN 0.363 nan 8.210 nan 0.000 0.494 21 Q N 5.750 125.422 119.800 -0.214 0.000 2.134 21 Q HA 0.110 4.450 4.340 -0.000 0.000 0.195 21 Q C 0.293 176.215 176.000 -0.129 0.000 0.958 21 Q CA 1.000 56.730 55.803 -0.122 0.000 0.840 21 Q CB 0.298 28.991 28.738 -0.075 0.000 0.918 21 Q HN 0.738 nan 8.270 nan 0.000 0.467 22 R N -1.241 119.137 120.500 -0.205 0.000 2.644 22 R HA 0.580 4.920 4.340 -0.000 0.000 0.257 22 R C -1.525 174.628 176.300 -0.245 0.000 1.082 22 R CA -0.400 55.623 56.100 -0.128 0.000 0.927 22 R CB 0.506 30.824 30.300 0.031 0.000 1.258 22 R HN -0.099 nan 8.270 nan 0.000 0.459 23 I N 3.397 123.823 120.570 -0.240 0.000 2.433 23 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 23 I C -1.074 174.933 176.117 -0.183 0.000 1.001 23 I CA -1.003 60.047 61.300 -0.417 0.000 1.119 23 I CB 1.626 39.239 38.000 -0.643 0.000 1.289 23 I HN 0.768 nan 8.210 nan 0.000 0.438 24 Y N 3.666 123.873 120.300 -0.155 0.000 2.670 24 Y HA 0.749 5.299 4.550 -0.000 0.000 0.334 24 Y C -1.441 174.432 175.900 -0.045 0.000 1.185 24 Y CA -1.394 56.658 58.100 -0.081 0.000 1.053 24 Y CB 0.715 39.136 38.460 -0.066 0.000 1.298 24 Y HN 0.106 nan 8.280 nan 0.000 0.459 25 V N 2.468 122.502 119.914 0.200 0.000 2.427 25 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 25 V C 0.293 176.518 176.094 0.217 0.000 1.034 25 V CA -0.704 61.679 62.300 0.138 0.000 0.893 25 V CB 1.497 33.376 31.823 0.093 0.000 0.982 25 V HN 0.916 nan 8.190 nan 0.000 0.452 26 K N 1.774 122.284 120.400 0.183 0.000 2.242 26 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 26 K C -0.085 176.577 176.600 0.104 0.000 1.050 26 K CA 0.482 56.872 56.287 0.171 0.000 0.981 26 K CB 0.331 32.933 32.500 0.171 0.000 0.795 26 K HN 0.696 nan 8.250 nan 0.000 0.477 27 D N -0.309 120.146 120.400 0.091 0.000 2.803 27 D HA 0.274 4.914 4.640 -0.000 0.000 0.218 27 D C -2.001 174.346 176.300 0.079 0.000 1.245 27 D CA -0.467 53.579 54.000 0.076 0.000 0.821 27 D CB 2.201 43.042 40.800 0.069 0.000 1.626 27 D HN -0.201 nan 8.370 nan 0.000 0.487 28 V N 1.864 121.825 119.914 0.078 0.000 2.971 28 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 28 V C -1.563 174.591 176.094 0.100 0.000 1.130 28 V CA -0.242 62.112 62.300 0.089 0.000 0.964 28 V CB 2.084 33.955 31.823 0.080 0.000 1.029 28 V HN 0.592 nan 8.190 nan 0.000 0.427 29 S N 5.377 121.154 115.700 0.128 0.000 2.566 29 S HA 0.736 5.206 4.470 -0.000 0.000 0.273 29 S C -1.875 172.857 174.600 0.220 0.000 1.157 29 S CA -0.386 57.898 58.200 0.141 0.000 0.938 29 S CB 1.331 64.590 63.200 0.099 0.000 1.087 29 S HN 0.979 nan 8.310 nan 0.000 0.474 30 F N 3.581 123.563 119.950 0.054 0.000 2.557 30 F HA 0.682 5.209 4.527 -0.000 0.000 0.316 30 F C -0.727 175.122 175.800 0.081 0.000 1.141 30 F CA -0.382 57.654 58.000 0.060 0.000 0.922 30 F CB 1.689 40.706 39.000 0.027 0.000 1.194 30 F HN 0.698 nan 8.300 nan 0.000 0.443 31 E N 4.217 124.047 120.200 -0.617 0.000 2.275 31 E HA 0.738 5.088 4.350 -0.000 0.000 0.270 31 E C -1.798 174.527 176.600 -0.459 0.000 0.882 31 E CA -0.943 55.231 56.400 -0.377 0.000 0.758 31 E CB 1.926 31.536 29.700 -0.151 0.000 1.195 31 E HN 0.757 nan 8.360 nan 0.000 0.419 32 A N 5.544 128.234 122.820 -0.216 0.000 2.893 32 A HA 0.390 4.710 4.320 -0.000 0.000 0.333 32 A C -2.255 175.323 177.584 -0.010 0.000 1.152 32 A CA -1.160 50.863 52.037 -0.024 0.000 0.782 32 A CB 0.612 19.758 19.000 0.242 0.000 1.108 32 A HN 0.505 nan 8.150 nan 0.000 0.469 33 P HA -0.135 nan 4.420 nan 0.000 0.214 33 P C 0.521 177.799 177.300 -0.036 0.000 1.163 33 P CA 1.161 64.247 63.100 -0.023 0.000 0.889 33 P CB 0.173 31.860 31.700 -0.022 0.000 0.790 34 N N 0.053 118.698 118.700 -0.091 0.000 2.623 34 N HA 0.122 4.862 4.740 -0.000 0.000 0.263 34 N C -0.178 174.937 175.510 -0.660 0.000 1.218 34 N CA 0.259 53.147 53.050 -0.271 0.000 0.949 34 N CB -0.190 38.193 38.487 -0.172 0.000 1.270 34 N HN 0.246 nan 8.380 nan 0.000 0.507 35 L N 1.204 122.179 121.223 -0.413 0.000 2.334 35 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 35 L C -1.001 175.723 176.870 -0.243 0.000 1.036 35 L CA -1.376 53.189 54.840 -0.458 0.000 0.807 35 L CB 1.630 43.512 42.059 -0.295 0.000 1.231 35 L HN -0.062 nan 8.230 nan 0.000 0.438 36 P HA 0.029 nan 4.420 nan 0.000 0.267 36 P C 0.913 178.096 177.300 -0.196 0.000 1.289 36 P CA 0.342 63.303 63.100 -0.231 0.000 0.866 36 P CB 0.084 31.822 31.700 0.064 0.000 1.309 37 H N 0.119 119.157 119.070 -0.053 0.000 2.422 37 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 37 H C 1.785 177.126 175.328 0.021 0.000 1.098 37 H CA 0.601 56.654 56.048 0.008 0.000 1.315 37 H CB -1.136 28.634 29.762 0.013 0.000 1.382 37 H HN 0.089 nan 8.280 nan 0.000 0.523 38 I N 1.320 121.708 120.570 -0.303 0.000 2.399 38 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 38 I C 1.884 178.085 176.117 0.140 0.000 1.146 38 I CA 0.939 62.193 61.300 -0.077 0.000 1.412 38 I CB -0.766 37.162 38.000 -0.121 0.000 1.076 38 I HN 0.078 nan 8.210 nan 0.000 0.432 39 F N -0.460 119.549 119.950 0.098 0.000 2.641 39 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 39 F C 2.349 178.209 175.800 0.100 0.000 1.146 39 F CA 0.449 58.501 58.000 0.087 0.000 1.464 39 F CB -0.188 38.809 39.000 -0.005 0.000 1.101 39 F HN 0.252 nan 8.300 nan 0.000 0.585 40 Q N 0.183 120.147 119.800 0.274 0.000 2.408 40 Q HA 0.018 4.358 4.340 -0.000 0.000 0.205 40 Q C 0.488 176.594 176.000 0.177 0.000 0.919 40 Q CA 0.014 55.934 55.803 0.196 0.000 0.932 40 Q CB 0.408 29.244 28.738 0.163 0.000 1.058 40 Q HN 0.425 nan 8.270 nan 0.000 0.517 41 Q N 0.877 120.799 119.800 0.204 0.000 2.312 41 Q HA 0.118 4.458 4.340 -0.000 0.000 0.236 41 Q C -0.783 175.341 176.000 0.207 0.000 0.965 41 Q CA -0.042 55.866 55.803 0.174 0.000 0.894 41 Q CB 0.868 29.701 28.738 0.158 0.000 1.225 41 Q HN 0.184 nan 8.270 nan 0.000 0.478 42 E N 1.244 121.535 120.200 0.152 0.000 2.324 42 E HA -0.057 4.293 4.350 -0.000 0.000 0.271 42 E C -0.776 175.947 176.600 0.205 0.000 1.028 42 E CA -0.058 56.441 56.400 0.165 0.000 0.890 42 E CB 0.614 30.373 29.700 0.098 0.000 1.004 42 E HN 0.519 nan 8.360 nan 0.000 0.431 43 W N 5.651 127.001 121.300 0.083 0.000 2.160 43 W HA 0.024 4.684 4.660 -0.000 0.000 0.464 43 W C -0.745 175.810 176.519 0.059 0.000 0.914 43 W CA -0.125 57.275 57.345 0.092 0.000 1.742 43 W CB -0.105 29.427 29.460 0.120 0.000 1.780 43 W HN 0.340 nan 8.180 nan 0.000 0.307 44 K N 6.523 126.747 120.400 -0.293 0.000 2.499 44 K HA 0.219 4.539 4.320 -0.000 0.000 0.215 44 K C -2.300 174.018 176.600 -0.470 0.000 1.041 44 K CA -1.579 54.540 56.287 -0.280 0.000 1.031 44 K CB 1.114 33.537 32.500 -0.129 0.000 1.479 44 K HN 0.105 nan 8.250 nan 0.000 0.518 45 P HA 0.056 nan 4.420 nan 0.000 0.271 45 P C -0.782 176.303 177.300 -0.358 0.000 1.216 45 P CA -0.292 62.388 63.100 -0.700 0.000 0.776 45 P CB 0.900 32.106 31.700 -0.823 0.000 0.881 46 K N 3.040 123.250 120.400 -0.317 0.000 2.483 46 K HA 0.353 4.673 4.320 -0.000 0.000 0.256 46 K C -0.534 175.959 176.600 -0.178 0.000 0.961 46 K CA -0.955 55.215 56.287 -0.194 0.000 0.873 46 K CB 1.311 33.712 32.500 -0.164 0.000 1.107 46 K HN 0.416 nan 8.250 nan 0.000 0.432 47 L N 1.634 122.791 121.223 -0.110 0.000 2.276 47 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 47 L C 0.055 176.926 176.870 0.001 0.000 1.061 47 L CA 0.070 54.874 54.840 -0.061 0.000 0.807 47 L CB 1.396 43.449 42.059 -0.010 0.000 1.177 47 L HN 0.618 nan 8.230 nan 0.000 0.429 48 G N 4.571 113.381 108.800 0.016 0.000 2.370 48 G HA2 0.480 4.440 3.960 -0.000 0.000 0.317 48 G HA3 0.480 4.440 3.960 -0.000 0.000 0.317 48 G C -1.629 173.377 174.900 0.177 0.000 1.162 48 G CA -0.293 44.843 45.100 0.061 0.000 0.922 48 G HN 0.522 nan 8.290 nan 0.000 0.454 49 F N 3.018 122.976 119.950 0.013 0.000 2.499 49 F HA 0.502 5.029 4.527 -0.000 0.000 0.333 49 F C -0.999 174.819 175.800 0.031 0.000 1.138 49 F CA -1.603 56.420 58.000 0.039 0.000 0.945 49 F CB 2.026 41.056 39.000 0.050 0.000 1.181 49 F HN 0.319 nan 8.300 nan 0.000 0.435 50 D N 6.147 126.304 120.400 -0.405 0.000 2.350 50 D HA 0.547 5.187 4.640 -0.000 0.000 0.245 50 D C -1.563 174.355 176.300 -0.638 0.000 1.036 50 D CA -0.279 53.448 54.000 -0.454 0.000 0.848 50 D CB 2.490 43.187 40.800 -0.172 0.000 1.307 50 D HN 0.749 nan 8.370 nan 0.000 0.469 51 L N 1.522 122.437 121.223 -0.513 0.000 2.466 51 L HA 0.573 4.913 4.340 -0.000 0.000 0.258 51 L C -1.470 175.322 176.870 -0.131 0.000 0.973 51 L CA -0.157 54.491 54.840 -0.321 0.000 0.826 51 L CB 1.867 43.673 42.059 -0.422 0.000 1.372 51 L HN 0.567 nan 8.230 nan 0.000 0.409 52 S N 0.850 116.539 115.700 -0.018 0.000 2.578 52 S HA 0.763 5.233 4.470 -0.000 0.000 0.272 52 S C -0.914 173.720 174.600 0.057 0.000 1.145 52 S CA -0.115 58.093 58.200 0.013 0.000 0.835 52 S CB 1.738 64.934 63.200 -0.007 0.000 1.104 52 S HN 0.920 nan 8.310 nan 0.000 0.458 53 T N -1.521 113.058 114.554 0.041 0.000 2.901 53 T HA 0.897 5.247 4.350 -0.000 0.000 0.293 53 T C -1.226 173.465 174.700 -0.015 0.000 1.084 53 T CA -0.697 61.416 62.100 0.023 0.000 1.008 53 T CB 1.778 70.650 68.868 0.008 0.000 1.170 53 T HN 1.122 nan 8.240 nan 0.000 0.509 54 E N 0.053 120.243 120.200 -0.017 0.000 2.372 54 E HA 0.593 4.943 4.350 -0.000 0.000 0.279 54 E C -1.484 175.111 176.600 -0.009 0.000 0.946 54 E CA -1.063 55.327 56.400 -0.017 0.000 0.769 54 E CB 1.828 31.535 29.700 0.013 0.000 1.230 54 E HN 0.535 nan 8.360 nan 0.000 0.442 55 T N 1.146 115.698 114.554 -0.005 0.000 2.912 55 T HA 0.669 5.019 4.350 -0.000 0.000 0.288 55 T C -0.909 173.837 174.700 0.078 0.000 1.030 55 T CA -0.554 61.566 62.100 0.034 0.000 1.020 55 T CB 1.865 70.737 68.868 0.007 0.000 1.056 55 T HN 0.504 nan 8.240 nan 0.000 0.480 56 T N 2.141 116.766 114.554 0.118 0.000 3.172 56 T HA 0.288 4.638 4.350 -0.000 0.000 0.320 56 T C -0.938 173.827 174.700 0.109 0.000 1.085 56 T CA -0.662 61.500 62.100 0.103 0.000 1.052 56 T CB 1.870 70.784 68.868 0.076 0.000 1.107 56 T HN 0.584 nan 8.240 nan 0.000 0.458 57 Q N 2.137 121.975 119.800 0.064 0.000 2.296 57 Q HA 0.433 4.773 4.340 -0.000 0.000 0.262 57 Q C 0.265 176.207 176.000 -0.097 0.000 0.981 57 Q CA -0.087 55.648 55.803 -0.113 0.000 0.905 57 Q CB 0.847 29.487 28.738 -0.163 0.000 1.186 57 Q HN 0.532 nan 8.270 nan 0.000 0.399 58 V N 3.308 123.147 119.914 -0.124 0.000 3.427 58 V HA 0.517 4.637 4.120 -0.000 0.000 0.305 58 V C 0.075 176.116 176.094 -0.088 0.000 1.412 58 V CA 0.957 63.219 62.300 -0.064 0.000 1.086 58 V CB 0.307 32.126 31.823 -0.006 0.000 0.964 58 V HN 0.871 nan 8.190 nan 0.000 0.439 59 G N 0.087 108.794 108.800 -0.155 0.000 2.340 59 G HA2 0.219 4.179 3.960 -0.000 0.000 0.299 59 G HA3 0.219 4.179 3.960 -0.000 0.000 0.299 59 G C -1.747 173.047 174.900 -0.177 0.000 1.291 59 G CA -0.152 44.872 45.100 -0.127 0.000 0.841 59 G HN 0.228 nan 8.290 nan 0.000 0.500 60 D N 0.196 120.529 120.400 -0.111 0.000 2.339 60 D HA 0.337 4.977 4.640 -0.000 0.000 0.256 60 D C -0.325 175.920 176.300 -0.092 0.000 1.214 60 D CA 0.127 54.071 54.000 -0.094 0.000 0.877 60 D CB 1.422 42.198 40.800 -0.041 0.000 1.111 60 D HN 0.367 nan 8.370 nan 0.000 0.478 61 D N 0.656 120.981 120.400 -0.125 0.000 3.046 61 D HA -0.161 4.479 4.640 -0.000 0.000 0.210 61 D C -0.378 175.916 176.300 -0.010 0.000 1.124 61 D CA 0.609 54.627 54.000 0.031 0.000 0.986 61 D CB -1.004 39.852 40.800 0.093 0.000 1.118 61 D HN 0.558 nan 8.370 nan 0.000 0.416 62 L N 0.788 121.834 121.223 -0.295 0.000 2.305 62 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 62 L C -0.516 176.141 176.870 -0.355 0.000 1.013 62 L CA -0.708 54.044 54.840 -0.146 0.000 0.819 62 L CB 0.971 42.987 42.059 -0.071 0.000 1.227 62 L HN -0.144 nan 8.230 nan 0.000 0.417 63 Y N 0.947 121.308 120.300 0.101 0.000 2.446 63 Y HA 0.336 4.886 4.550 -0.000 0.000 0.345 63 Y C 0.105 176.102 175.900 0.161 0.000 0.984 63 Y CA -0.980 57.181 58.100 0.101 0.000 1.058 63 Y CB 1.806 40.306 38.460 0.066 0.000 1.220 63 Y HN 0.461 nan 8.280 nan 0.000 0.455 64 E N 2.713 123.066 120.200 0.254 0.000 2.081 64 E HA 0.518 4.868 4.350 -0.000 0.000 0.276 64 E C -1.610 175.101 176.600 0.186 0.000 0.950 64 E CA -0.509 56.018 56.400 0.210 0.000 0.776 64 E CB 0.919 30.718 29.700 0.164 0.000 1.094 64 E HN 0.519 nan 8.360 nan 0.000 0.402 65 V N 5.069 125.119 119.914 0.227 0.000 2.394 65 V HA 0.277 4.397 4.120 -0.000 0.000 0.282 65 V C -0.079 176.049 176.094 0.057 0.000 1.031 65 V CA -0.760 61.599 62.300 0.098 0.000 0.881 65 V CB 1.492 33.297 31.823 -0.029 0.000 0.982 65 V HN 0.470 nan 8.190 nan 0.000 0.451 66 V N 6.117 126.044 119.914 0.021 0.000 2.417 66 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 66 V C -0.415 175.694 176.094 0.025 0.000 1.024 66 V CA -0.607 61.702 62.300 0.014 0.000 0.861 66 V CB 1.709 33.551 31.823 0.032 0.000 0.985 66 V HN 0.663 nan 8.190 nan 0.000 0.436 67 L N 5.877 127.125 121.223 0.041 0.000 2.280 67 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 67 L C -0.228 176.708 176.870 0.110 0.000 1.023 67 L CA 0.048 54.946 54.840 0.097 0.000 0.819 67 L CB 1.171 43.314 42.059 0.140 0.000 1.212 67 L HN 0.567 nan 8.230 nan 0.000 0.420 68 N N 7.004 125.768 118.700 0.107 0.000 2.425 68 N HA 0.470 5.210 4.740 -0.000 0.000 0.268 68 N C -0.987 174.588 175.510 0.109 0.000 0.991 68 N CA -0.135 52.970 53.050 0.092 0.000 0.931 68 N CB 2.024 40.545 38.487 0.056 0.000 1.130 68 N HN 0.562 nan 8.380 nan 0.000 0.493 69 I N 0.714 121.369 120.570 0.141 0.000 2.466 69 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 69 I C -0.261 175.959 176.117 0.171 0.000 1.026 69 I CA -0.501 60.914 61.300 0.191 0.000 1.078 69 I CB 1.975 40.181 38.000 0.342 0.000 1.249 69 I HN 0.273 nan 8.210 nan 0.000 0.429 70 S N 5.243 121.022 115.700 0.133 0.000 2.502 70 S HA 0.743 5.213 4.470 -0.000 0.000 0.304 70 S C -1.158 173.578 174.600 0.228 0.000 1.097 70 S CA -0.437 57.846 58.200 0.139 0.000 1.045 70 S CB 1.572 64.806 63.200 0.056 0.000 1.019 70 S HN 0.322 nan 8.310 nan 0.000 0.481 71 V N 4.561 124.627 119.914 0.254 0.000 2.686 71 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 71 V C -0.611 175.607 176.094 0.207 0.000 1.065 71 V CA -0.559 61.918 62.300 0.295 0.000 0.894 71 V CB 1.892 33.937 31.823 0.369 0.000 1.004 71 V HN 0.915 nan 8.190 nan 0.000 0.424 72 E N 2.442 122.697 120.200 0.092 0.000 2.256 72 E HA 0.598 4.948 4.350 -0.000 0.000 0.268 72 E C -1.383 175.087 176.600 -0.217 0.000 0.877 72 E CA -0.414 55.951 56.400 -0.059 0.000 0.757 72 E CB 2.168 31.836 29.700 -0.053 0.000 1.183 72 E HN 0.626 nan 8.360 nan 0.000 0.418 73 T N 2.960 117.196 114.554 -0.531 0.000 2.812 73 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 73 T C -0.637 173.738 174.700 -0.542 0.000 0.990 73 T CA -0.571 61.158 62.100 -0.618 0.000 0.960 73 T CB 1.370 69.627 68.868 -1.019 0.000 0.948 73 T HN 0.552 nan 8.240 nan 0.000 0.438 74 T N 1.020 115.338 114.554 -0.392 0.000 2.924 74 T HA 0.737 5.087 4.350 -0.000 0.000 0.291 74 T C -0.849 173.640 174.700 -0.351 0.000 1.045 74 T CA -1.011 60.901 62.100 -0.315 0.000 1.015 74 T CB 1.039 69.783 68.868 -0.206 0.000 1.103 74 T HN 0.132 nan 8.240 nan 0.000 0.496 75 L N 2.880 123.930 121.223 -0.289 0.000 2.264 75 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 75 L C 1.836 178.599 176.870 -0.178 0.000 1.044 75 L CA -0.260 54.409 54.840 -0.284 0.000 0.807 75 L CB 0.767 42.709 42.059 -0.195 0.000 1.192 75 L HN 0.975 nan 8.230 nan 0.000 0.425 76 E N 1.617 121.713 120.200 -0.174 0.000 2.049 76 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 76 E C 0.100 176.655 176.600 -0.074 0.000 1.007 76 E CA 1.600 57.931 56.400 -0.114 0.000 0.809 76 E CB -0.242 29.394 29.700 -0.106 0.000 0.749 76 E HN 0.704 nan 8.360 nan 0.000 0.450 77 D N 0.822 121.186 120.400 -0.060 0.000 2.494 77 D HA -0.012 4.628 4.640 -0.000 0.000 0.249 77 D C 0.746 177.033 176.300 -0.022 0.000 1.223 77 D CA 0.679 54.659 54.000 -0.032 0.000 0.865 77 D CB 0.403 41.193 40.800 -0.017 0.000 0.974 77 D HN 0.282 nan 8.370 nan 0.000 0.491 78 S N -3.190 112.490 115.700 -0.032 0.000 2.067 78 S HA 0.251 4.721 4.470 -0.000 0.000 0.249 78 S C 1.722 176.303 174.600 -0.031 0.000 0.916 78 S CA 0.351 58.539 58.200 -0.020 0.000 1.458 78 S CB -0.473 62.725 63.200 -0.003 0.000 1.037 78 S HN 0.737 nan 8.310 nan 0.000 0.483 79 G N 1.880 110.648 108.800 -0.054 0.000 2.212 79 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.266 79 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.266 79 G C -0.327 174.533 174.900 -0.067 0.000 0.978 79 G CA 0.403 45.466 45.100 -0.063 0.000 0.632 79 G HN 0.656 nan 8.290 nan 0.000 0.537 80 D N 0.279 120.647 120.400 -0.052 0.000 2.449 80 D HA 0.329 4.969 4.640 -0.000 0.000 0.236 80 D C 0.875 177.123 176.300 -0.088 0.000 1.149 80 D CA 0.114 54.087 54.000 -0.045 0.000 0.878 80 D CB 1.309 42.103 40.800 -0.009 0.000 1.198 80 D HN 0.169 nan 8.370 nan 0.000 0.446 81 V N 2.208 122.069 119.914 -0.087 0.000 2.455 81 V HA 0.249 4.369 4.120 -0.000 0.000 0.273 81 V C 1.261 177.267 176.094 -0.146 0.000 1.045 81 V CA -0.064 62.153 62.300 -0.139 0.000 0.976 81 V CB 0.994 32.749 31.823 -0.113 0.000 0.993 81 V HN 0.722 nan 8.190 nan 0.000 0.475 82 A N 5.845 128.511 122.820 -0.257 0.000 1.855 82 A HA 0.373 4.693 4.320 -0.000 0.000 0.213 82 A C 0.521 177.930 177.584 -0.292 0.000 1.195 82 A CA 1.278 53.179 52.037 -0.227 0.000 0.610 82 A CB 0.054 18.852 19.000 -0.336 0.000 0.837 82 A HN 1.107 nan 8.150 nan 0.000 0.444 83 F N -3.362 116.375 119.950 -0.355 0.000 2.744 83 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 83 F C -1.546 174.085 175.800 -0.281 0.000 1.144 83 F CA -2.137 55.614 58.000 -0.414 0.000 0.938 83 F CB 0.518 39.171 39.000 -0.579 0.000 1.292 83 F HN -0.050 nan 8.300 nan 0.000 0.444 84 I N 2.322 122.912 120.570 0.034 0.000 2.498 84 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 84 I C -1.294 174.896 176.117 0.122 0.000 1.032 84 I CA -0.852 60.495 61.300 0.079 0.000 1.073 84 I CB 1.897 39.889 38.000 -0.014 0.000 1.251 84 I HN 0.928 nan 8.210 nan 0.000 0.426 85 C N 5.928 125.388 119.300 0.265 0.000 2.481 85 C HA 0.490 4.950 4.460 -0.000 0.000 0.324 85 C C -0.845 174.279 174.990 0.222 0.000 1.170 85 C CA -0.198 58.999 59.018 0.300 0.000 1.361 85 C CB 1.015 29.013 27.740 0.430 0.000 1.977 85 C HN 0.820 nan 8.230 nan 0.000 0.459 86 E N 4.104 124.410 120.200 0.177 0.000 2.210 86 E HA 0.644 4.994 4.350 -0.000 0.000 0.266 86 E C -1.294 175.385 176.600 0.132 0.000 0.883 86 E CA -0.600 55.885 56.400 0.141 0.000 0.761 86 E CB 2.430 32.192 29.700 0.104 0.000 1.156 86 E HN 0.440 nan 8.360 nan 0.000 0.412 87 V N 2.654 122.646 119.914 0.129 0.000 2.735 87 V HA 0.318 4.438 4.120 -0.000 0.000 0.310 87 V C -0.480 175.675 176.094 0.102 0.000 1.061 87 V CA -0.804 61.564 62.300 0.113 0.000 0.913 87 V CB 2.214 34.105 31.823 0.113 0.000 1.005 87 V HN 0.563 nan 8.190 nan 0.000 0.428 88 K N 3.010 123.462 120.400 0.086 0.000 2.562 88 K HA 0.421 4.741 4.320 -0.000 0.000 0.206 88 K C -0.555 176.079 176.600 0.056 0.000 1.033 88 K CA -0.487 55.845 56.287 0.074 0.000 1.029 88 K CB 0.833 33.377 32.500 0.074 0.000 1.393 88 K HN 0.662 nan 8.250 nan 0.000 0.539 89 Q N 2.080 121.908 119.800 0.047 0.000 2.279 89 Q HA 0.517 4.857 4.340 -0.000 0.000 0.256 89 Q C -1.315 174.638 176.000 -0.078 0.000 0.937 89 Q CA -0.101 55.699 55.803 -0.004 0.000 0.933 89 Q CB 1.539 30.297 28.738 0.034 0.000 1.189 89 Q HN 0.603 nan 8.270 nan 0.000 0.417 90 A N 2.376 125.050 122.820 -0.243 0.000 2.485 90 A HA 1.000 5.320 4.320 -0.000 0.000 0.292 90 A C -0.634 176.562 177.584 -0.647 0.000 1.147 90 A CA -0.238 51.570 52.037 -0.382 0.000 0.750 90 A CB 1.841 20.594 19.000 -0.411 0.000 1.331 90 A HN 0.824 nan 8.150 nan 0.000 0.419 91 G N -1.138 107.367 108.800 -0.491 0.000 2.742 91 G HA2 0.557 4.517 3.960 -0.000 0.000 0.296 91 G HA3 0.557 4.517 3.960 -0.000 0.000 0.296 91 G C -1.908 172.714 174.900 -0.464 0.000 1.436 91 G CA -0.338 44.373 45.100 -0.648 0.000 0.928 91 G HN 0.968 nan 8.290 nan 0.000 0.520 92 V N 1.689 121.297 119.914 -0.511 0.000 2.347 92 V HA 0.634 4.754 4.120 -0.000 0.000 0.280 92 V C -0.898 174.988 176.094 -0.347 0.000 1.021 92 V CA -0.413 61.789 62.300 -0.163 0.000 0.847 92 V CB 0.496 32.331 31.823 0.020 0.000 0.990 92 V HN 0.508 nan 8.190 nan 0.000 0.444 93 F N 1.730 121.710 119.950 0.049 0.000 2.522 93 F HA 0.549 5.076 4.527 -0.000 0.000 0.324 93 F C 0.647 176.522 175.800 0.125 0.000 1.077 93 F CA -0.881 57.151 58.000 0.053 0.000 0.944 93 F CB 1.795 40.803 39.000 0.014 0.000 1.175 93 F HN 0.206 nan 8.300 nan 0.000 0.468 94 T N 4.206 118.923 114.554 0.272 0.000 2.738 94 T HA 0.640 4.990 4.350 -0.000 0.000 0.298 94 T C -0.287 174.544 174.700 0.218 0.000 0.962 94 T CA -0.194 62.035 62.100 0.217 0.000 0.972 94 T CB -0.173 68.768 68.868 0.120 0.000 0.928 94 T HN 0.304 nan 8.240 nan 0.000 0.474 95 I N 3.317 124.056 120.570 0.283 0.000 2.498 95 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 95 I C -0.068 176.143 176.117 0.156 0.000 1.032 95 I CA -0.688 60.689 61.300 0.127 0.000 1.073 95 I CB 2.021 39.955 38.000 -0.109 0.000 1.251 95 I HN 0.658 nan 8.210 nan 0.000 0.426 96 S N 2.626 118.370 115.700 0.074 0.000 2.547 96 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 96 S C -0.068 174.552 174.600 0.033 0.000 1.150 96 S CA -0.194 58.050 58.200 0.073 0.000 0.850 96 S CB 1.780 65.030 63.200 0.084 0.000 1.118 96 S HN 1.432 nan 8.310 nan 0.000 0.461 97 G N 0.648 109.467 108.800 0.031 0.000 2.248 97 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.252 97 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.252 97 G C -0.580 174.321 174.900 0.002 0.000 1.085 97 G CA 0.159 45.269 45.100 0.017 0.000 0.845 97 G HN 1.020 nan 8.290 nan 0.000 0.494 98 L N -0.941 120.280 121.223 -0.003 0.000 2.431 98 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 98 L C 0.197 177.063 176.870 -0.006 0.000 0.978 98 L CA -1.284 53.547 54.840 -0.016 0.000 0.822 98 L CB 1.881 43.914 42.059 -0.042 0.000 1.310 98 L HN 0.064 nan 8.230 nan 0.000 0.409 99 E N 0.840 121.038 120.200 -0.003 0.000 2.404 99 E HA -0.022 4.328 4.350 -0.000 0.000 0.261 99 E C 0.352 176.963 176.600 0.017 0.000 1.074 99 E CA 0.080 56.486 56.400 0.009 0.000 0.917 99 E CB 0.604 30.309 29.700 0.009 0.000 0.965 99 E HN 0.419 nan 8.360 nan 0.000 0.433 100 D N 1.126 121.544 120.400 0.030 0.000 2.191 100 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 100 D C 1.614 177.956 176.300 0.072 0.000 1.007 100 D CA 1.424 55.452 54.000 0.047 0.000 0.865 100 D CB -0.101 40.728 40.800 0.049 0.000 0.929 100 D HN 0.212 nan 8.370 nan 0.000 0.447 101 V N 1.037 120.997 119.914 0.077 0.000 2.323 101 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 101 V C 2.454 178.595 176.094 0.078 0.000 1.041 101 V CA 1.362 63.741 62.300 0.130 0.000 1.025 101 V CB -0.472 31.429 31.823 0.129 0.000 0.656 101 V HN 0.193 nan 8.190 nan 0.000 0.451 102 Q N -0.553 119.252 119.800 0.009 0.000 2.096 102 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 102 Q C 2.129 178.093 176.000 -0.060 0.000 0.982 102 Q CA 1.861 57.633 55.803 -0.052 0.000 0.850 102 Q CB -0.712 27.995 28.738 -0.051 0.000 0.901 102 Q HN 0.582 nan 8.270 nan 0.000 0.422 103 M N 1.039 120.611 119.600 -0.047 0.000 2.117 103 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 103 M C 2.025 178.265 176.300 -0.099 0.000 1.065 103 M CA 1.786 57.028 55.300 -0.097 0.000 1.114 103 M CB -0.575 31.977 32.600 -0.080 0.000 1.361 103 M HN 0.172 nan 8.290 nan 0.000 0.408 104 A N -1.082 121.748 122.820 0.017 0.000 1.933 104 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 104 A C 2.318 179.870 177.584 -0.052 0.000 1.175 104 A CA 1.945 54.052 52.037 0.116 0.000 0.628 104 A CB -1.357 17.897 19.000 0.423 0.000 0.814 104 A HN 0.785 nan 8.150 nan 0.000 0.444 105 H N -1.053 117.759 119.070 -0.428 0.000 2.389 105 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 105 H C 2.196 177.224 175.328 -0.499 0.000 1.081 105 H CA 1.848 57.324 56.048 -0.953 0.000 1.345 105 H CB -0.421 28.635 29.762 -1.176 0.000 1.393 105 H HN 0.473 nan 8.280 nan 0.000 0.520 106 C N 0.716 119.822 119.300 -0.325 0.000 2.440 106 C HA -0.028 4.432 4.460 -0.000 0.000 0.278 106 C C 2.956 177.691 174.990 -0.425 0.000 1.295 106 C CA 0.597 59.411 59.018 -0.340 0.000 1.738 106 C CB -1.241 26.357 27.740 -0.237 0.000 1.987 106 C HN 0.537 nan 8.230 nan 0.000 0.492 107 L N -0.419 120.581 121.223 -0.371 0.000 2.341 107 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 107 L C 2.287 178.957 176.870 -0.333 0.000 1.115 107 L CA 1.312 55.934 54.840 -0.364 0.000 0.820 107 L CB -0.442 41.438 42.059 -0.299 0.000 0.944 107 L HN 0.310 nan 8.230 nan 0.000 0.452 108 T N -2.846 111.518 114.554 -0.316 0.000 2.990 108 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 108 T C 1.714 176.308 174.700 -0.178 0.000 1.041 108 T CA 0.743 62.706 62.100 -0.227 0.000 1.010 108 T CB 0.703 69.484 68.868 -0.146 0.000 1.003 108 T HN 0.171 nan 8.240 nan 0.000 0.499 109 S N 0.139 115.616 115.700 -0.372 0.000 3.429 109 S HA 0.133 4.603 4.470 -0.000 0.000 0.237 109 S C 1.700 176.015 174.600 -0.475 0.000 1.037 109 S CA -0.122 57.861 58.200 -0.361 0.000 0.806 109 S CB -0.207 62.687 63.200 -0.511 0.000 0.882 109 S HN 0.232 nan 8.310 nan 0.000 0.556 110 Q N 0.401 119.855 119.800 -0.577 0.000 2.014 110 Q HA -0.162 4.178 4.340 -0.000 0.000 0.207 110 Q C 2.418 178.178 176.000 -0.401 0.000 0.993 110 Q CA 2.312 57.879 55.803 -0.394 0.000 0.850 110 Q CB -0.415 28.136 28.738 -0.312 0.000 0.916 110 Q HN 0.639 nan 8.270 nan 0.000 0.417 111 C N -0.050 118.934 119.300 -0.527 0.000 2.453 111 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 111 C C -0.382 174.318 174.990 -0.483 0.000 1.262 111 C CA 0.435 59.049 59.018 -0.674 0.000 1.718 111 C CB -1.500 25.566 27.740 -1.124 0.000 2.031 111 C HN 0.421 nan 8.230 nan 0.000 0.480 112 P HA -0.136 nan 4.420 nan 0.000 0.216 112 P C 1.387 178.156 177.300 -0.885 0.000 1.150 112 P CA 1.392 64.124 63.100 -0.612 0.000 0.843 112 P CB -0.370 30.930 31.700 -0.667 0.000 0.787 113 N N -1.026 117.111 118.700 -0.938 0.000 2.244 113 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 113 N C 1.542 176.977 175.510 -0.124 0.000 1.016 113 N CA 1.108 53.796 53.050 -0.603 0.000 0.866 113 N CB -0.223 38.081 38.487 -0.305 0.000 0.980 113 N HN 0.157 nan 8.380 nan 0.000 0.430 114 M N 0.191 119.738 119.600 -0.090 0.000 2.319 114 M HA -0.026 4.454 4.480 -0.000 0.000 0.265 114 M C 1.890 178.309 176.300 0.198 0.000 1.068 114 M CA 0.802 56.159 55.300 0.094 0.000 1.118 114 M CB 0.081 32.757 32.600 0.127 0.000 1.395 114 M HN 0.111 nan 8.290 nan 0.000 0.435 115 L N -1.307 119.980 121.223 0.107 0.000 2.313 115 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 115 L C 2.345 179.367 176.870 0.252 0.000 1.119 115 L CA 0.444 55.366 54.840 0.137 0.000 0.809 115 L CB -0.582 41.504 42.059 0.044 0.000 0.933 115 L HN 0.208 nan 8.230 nan 0.000 0.449 116 F N 3.039 123.042 119.950 0.088 0.000 2.043 116 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 116 F C -0.409 175.500 175.800 0.181 0.000 1.121 116 F CA 1.703 59.818 58.000 0.191 0.000 1.199 116 F CB -1.521 37.657 39.000 0.297 0.000 0.968 116 F HN 0.038 nan 8.300 nan 0.000 0.478 117 P HA -0.192 nan 4.420 nan 0.000 0.225 117 P C 1.185 178.361 177.300 -0.206 0.000 1.148 117 P CA 1.666 64.641 63.100 -0.210 0.000 0.779 117 P CB -0.454 31.205 31.700 -0.068 0.000 0.780 118 Y N 0.848 121.089 120.300 -0.099 0.000 2.220 118 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 118 Y C 2.894 178.736 175.900 -0.097 0.000 1.129 118 Y CA 1.410 59.464 58.100 -0.076 0.000 1.161 118 Y CB -1.281 37.153 38.460 -0.043 0.000 0.997 118 Y HN -0.047 nan 8.280 nan 0.000 0.522 119 A N -0.085 122.770 122.820 0.058 0.000 1.968 119 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 119 A C 2.246 179.766 177.584 -0.107 0.000 1.169 119 A CA 1.388 53.430 52.037 0.008 0.000 0.638 119 A CB -0.570 18.472 19.000 0.072 0.000 0.812 119 A HN 0.390 nan 8.150 nan 0.000 0.446 120 R N -0.504 119.815 120.500 -0.301 0.000 2.073 120 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 120 R C 2.221 178.408 176.300 -0.190 0.000 1.134 120 R CA 1.488 57.382 56.100 -0.344 0.000 0.952 120 R CB -0.207 29.755 30.300 -0.564 0.000 0.850 120 R HN 0.517 nan 8.270 nan 0.000 0.433 121 E N 0.733 120.830 120.200 -0.172 0.000 2.110 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 121 E C 1.902 178.446 176.600 -0.094 0.000 0.988 121 E CA 0.985 57.307 56.400 -0.129 0.000 0.804 121 E CB -0.081 29.534 29.700 -0.141 0.000 0.745 121 E HN 0.237 nan 8.360 nan 0.000 0.458 122 L N 0.324 121.508 121.223 -0.065 0.000 2.027 122 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 122 L C 2.428 179.257 176.870 -0.068 0.000 1.074 122 L CA 1.301 56.114 54.840 -0.045 0.000 0.745 122 L CB -0.737 41.323 42.059 0.001 0.000 0.898 122 L HN -0.070 nan 8.230 nan 0.000 0.433 123 V N -0.139 119.744 119.914 -0.052 0.000 2.295 123 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 123 V C 2.818 178.846 176.094 -0.111 0.000 1.049 123 V CA 1.815 64.088 62.300 -0.045 0.000 1.024 123 V CB -0.992 30.838 31.823 0.011 0.000 0.648 123 V HN 0.757 nan 8.190 nan 0.000 0.447 124 S N 0.196 115.834 115.700 -0.103 0.000 2.382 124 S HA -0.253 4.217 4.470 -0.000 0.000 0.228 124 S C 1.955 176.466 174.600 -0.147 0.000 1.027 124 S CA 1.686 59.822 58.200 -0.108 0.000 0.991 124 S CB -0.736 62.413 63.200 -0.085 0.000 0.823 124 S HN 0.634 nan 8.310 nan 0.000 0.469 125 N N 1.700 120.311 118.700 -0.148 0.000 2.084 125 N HA -0.013 4.727 4.740 -0.000 0.000 0.190 125 N C 1.830 177.190 175.510 -0.250 0.000 1.030 125 N CA 1.593 54.547 53.050 -0.160 0.000 0.849 125 N CB -0.406 38.008 38.487 -0.122 0.000 1.012 125 N HN 0.479 nan 8.380 nan 0.000 0.423 126 L N 0.495 121.515 121.223 -0.337 0.000 2.046 126 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 126 L C 2.494 178.767 176.870 -0.995 0.000 1.077 126 L CA 0.724 55.176 54.840 -0.647 0.000 0.747 126 L CB -0.474 41.202 42.059 -0.637 0.000 0.896 126 L HN -0.028 nan 8.230 nan 0.000 0.432 127 V N 0.305 119.796 119.914 -0.706 0.000 2.287 127 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 127 V C 2.275 178.237 176.094 -0.219 0.000 1.053 127 V CA 2.199 64.184 62.300 -0.525 0.000 1.027 127 V CB -0.772 30.846 31.823 -0.340 0.000 0.646 127 V HN 0.527 nan 8.190 nan 0.000 0.447 128 N N 0.449 119.027 118.700 -0.203 0.000 2.223 128 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 128 N C 1.879 177.299 175.510 -0.150 0.000 1.016 128 N CA 1.442 54.411 53.050 -0.136 0.000 0.863 128 N CB -0.232 38.179 38.487 -0.126 0.000 0.983 128 N HN 0.411 nan 8.380 nan 0.000 0.429 129 R N -1.254 119.119 120.500 -0.212 0.000 2.235 129 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 129 R C 1.638 177.886 176.300 -0.086 0.000 1.059 129 R CA 0.991 56.995 56.100 -0.159 0.000 0.997 129 R CB -0.145 30.042 30.300 -0.187 0.000 0.884 129 R HN 0.213 nan 8.270 nan 0.000 0.462 130 G N 0.200 108.973 108.800 -0.046 0.000 3.189 130 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.225 130 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.225 130 G C 0.342 175.114 174.900 -0.214 0.000 1.159 130 G CA 0.444 45.609 45.100 0.109 0.000 0.763 130 G HN 0.290 nan 8.290 nan 0.000 0.549 131 T N -2.216 112.227 114.554 -0.186 0.000 4.096 131 T HA -0.262 4.088 4.350 -0.000 0.000 0.343 131 T C 0.195 174.646 174.700 -0.415 0.000 0.756 131 T CA 0.651 62.572 62.100 -0.297 0.000 1.914 131 T CB -2.971 65.671 68.868 -0.375 0.000 1.873 131 T HN 0.205 nan 8.240 nan 0.000 0.850 132 F N 1.908 121.834 119.950 -0.039 0.000 2.378 132 F HA 0.603 5.130 4.527 -0.000 0.000 0.325 132 F C -1.338 174.329 175.800 -0.221 0.000 1.097 132 F CA -2.506 55.417 58.000 -0.128 0.000 1.079 132 F CB 0.768 39.869 39.000 0.167 0.000 1.240 132 F HN -0.030 nan 8.300 nan 0.000 0.519 133 P HA 0.092 nan 4.420 nan 0.000 0.269 133 P C -0.902 176.440 177.300 0.071 0.000 1.209 133 P CA -0.313 62.720 63.100 -0.112 0.000 0.776 133 P CB 0.548 32.120 31.700 -0.212 0.000 0.876 134 A N 2.951 125.793 122.820 0.037 0.000 2.616 134 A HA 0.076 4.396 4.320 -0.000 0.000 0.234 134 A C 0.048 177.698 177.584 0.110 0.000 1.024 134 A CA 0.382 52.449 52.037 0.050 0.000 0.758 134 A CB -0.732 18.278 19.000 0.017 0.000 0.939 134 A HN 0.591 nan 8.150 nan 0.000 0.510 135 L N 3.308 124.587 121.223 0.094 0.000 2.442 135 L HA 0.433 4.773 4.340 -0.000 0.000 0.261 135 L C -1.136 175.758 176.870 0.041 0.000 1.000 135 L CA -0.342 54.569 54.840 0.119 0.000 0.882 135 L CB 1.072 43.259 42.059 0.213 0.000 1.207 135 L HN 0.619 nan 8.230 nan 0.000 0.443 136 N N 6.066 124.779 118.700 0.022 0.000 2.621 136 N HA 0.360 5.100 4.740 -0.000 0.000 0.237 136 N C -0.637 174.861 175.510 -0.020 0.000 0.997 136 N CA -0.404 52.636 53.050 -0.016 0.000 0.918 136 N CB 1.717 40.195 38.487 -0.014 0.000 1.122 136 N HN 0.613 nan 8.380 nan 0.000 0.510 137 L N 1.301 122.491 121.223 -0.056 0.000 2.653 137 L HA -0.081 4.259 4.340 -0.000 0.000 0.288 137 L C 1.077 177.982 176.870 0.059 0.000 1.243 137 L CA 0.561 55.358 54.840 -0.072 0.000 0.906 137 L CB -0.105 41.878 42.059 -0.125 0.000 1.154 137 L HN 0.303 nan 8.230 nan 0.000 0.498 138 S N 3.710 119.422 115.700 0.019 0.000 2.585 138 S HA 0.202 4.672 4.470 -0.000 0.000 0.273 138 S C -1.965 172.723 174.600 0.146 0.000 1.339 138 S CA -0.916 57.324 58.200 0.067 0.000 1.028 138 S CB 0.614 63.814 63.200 0.001 0.000 0.906 138 S HN 0.453 nan 8.310 nan 0.000 0.528 139 P HA 0.061 nan 4.420 nan 0.000 0.263 139 P C -1.171 175.987 177.300 -0.238 0.000 1.175 139 P CA 0.088 63.194 63.100 0.009 0.000 0.761 139 P CB 0.317 32.037 31.700 0.032 0.000 0.794 140 V N 3.857 123.401 119.914 -0.616 0.000 2.459 140 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 140 V C 0.477 176.262 176.094 -0.514 0.000 1.029 140 V CA -0.621 61.280 62.300 -0.665 0.000 0.874 140 V CB 1.666 32.798 31.823 -1.152 0.000 0.985 140 V HN 0.562 nan 8.190 nan 0.000 0.438 141 N N 3.903 122.388 118.700 -0.358 0.000 2.602 141 N HA 0.179 4.919 4.740 -0.000 0.000 0.238 141 N C 0.395 175.783 175.510 -0.204 0.000 1.084 141 N CA -0.144 52.806 53.050 -0.168 0.000 0.952 141 N CB 0.451 38.889 38.487 -0.082 0.000 1.244 141 N HN 0.562 nan 8.380 nan 0.000 0.512 142 F N 1.209 121.115 119.950 -0.074 0.000 2.502 142 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 142 F C 1.863 177.674 175.800 0.018 0.000 1.111 142 F CA 0.223 58.191 58.000 -0.052 0.000 1.445 142 F CB 0.196 39.137 39.000 -0.097 0.000 1.081 142 F HN 0.365 nan 8.300 nan 0.000 0.558 143 D N 0.346 120.866 120.400 0.200 0.000 2.178 143 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 143 D C 2.356 178.796 176.300 0.234 0.000 0.980 143 D CA 1.264 55.427 54.000 0.272 0.000 0.842 143 D CB -0.326 40.618 40.800 0.240 0.000 0.948 143 D HN 0.259 nan 8.370 nan 0.000 0.472 144 A N 0.577 123.460 122.820 0.105 0.000 1.902 144 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 144 A C 2.375 179.986 177.584 0.045 0.000 1.181 144 A CA 0.822 52.885 52.037 0.043 0.000 0.623 144 A CB -0.675 18.318 19.000 -0.012 0.000 0.818 144 A HN 0.226 nan 8.150 nan 0.000 0.443 145 L N -1.671 119.591 121.223 0.064 0.000 2.093 145 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 145 L C 2.518 179.481 176.870 0.154 0.000 1.085 145 L CA 1.511 56.399 54.840 0.079 0.000 0.755 145 L CB -0.670 41.439 42.059 0.083 0.000 0.904 145 L HN 0.544 nan 8.230 nan 0.000 0.435 146 F N 0.555 120.549 119.950 0.074 0.000 2.113 146 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 146 F C 2.230 178.129 175.800 0.164 0.000 1.103 146 F CA 1.331 59.399 58.000 0.114 0.000 1.248 146 F CB -0.673 38.386 39.000 0.099 0.000 0.999 146 F HN -0.264 nan 8.300 nan 0.000 0.475 147 V N 1.083 120.786 119.914 -0.352 0.000 2.295 147 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 147 V C 2.381 178.339 176.094 -0.227 0.000 1.049 147 V CA 2.426 64.463 62.300 -0.438 0.000 1.024 147 V CB -0.667 31.044 31.823 -0.188 0.000 0.648 147 V HN 0.384 nan 8.190 nan 0.000 0.447 148 E N -1.104 119.047 120.200 -0.082 0.000 2.118 148 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 148 E C 2.082 178.688 176.600 0.010 0.000 0.992 148 E CA 1.776 58.159 56.400 -0.029 0.000 0.804 148 E CB -0.251 29.454 29.700 0.010 0.000 0.741 148 E HN 0.763 nan 8.360 nan 0.000 0.458 149 Y N 0.490 120.731 120.300 -0.098 0.000 2.352 149 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 149 Y C 1.883 177.731 175.900 -0.086 0.000 1.136 149 Y CA 1.025 59.094 58.100 -0.052 0.000 1.227 149 Y CB 0.152 38.630 38.460 0.030 0.000 0.991 149 Y HN -0.028 nan 8.280 nan 0.000 0.545 150 M N 0.455 119.916 119.600 -0.232 0.000 2.619 150 M HA -0.014 4.466 4.480 -0.000 0.000 0.251 150 M C -0.191 175.976 176.300 -0.221 0.000 1.106 150 M CA 0.536 55.660 55.300 -0.293 0.000 1.086 150 M CB -0.900 31.486 32.600 -0.356 0.000 1.465 150 M HN 0.189 nan 8.290 nan 0.000 0.506 151 N N 0.000 118.595 118.700 -0.176 0.000 1.763 151 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 151 N CA 0.000 52.975 53.050 -0.125 0.000 0.885 151 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667