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 1q4u_1_A DATA FIRST_RESID 11 DATA SEQUENCE TGGNLPDVAS HYPVAYEQTL DGTVGFVIDE MTPERATASV EVTDTLRQRW DATA SEQUENCE GLVHGGAYCA LAEMLATEAT VAVVHEKGMM AVGQSNHTSF FRPVKEGHVR DATA SEQUENCE AEAVRIHAGS TTWFWDVSLR DDAGRLCAVS SMSIAVRPRR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.533 174.700 -0.278 0.000 1.109 11 T CA 0.000 61.993 62.100 -0.179 0.000 1.349 11 T CB 0.000 68.803 68.868 -0.109 0.000 0.612 12 G N 1.618 110.193 108.800 -0.374 0.000 2.440 12 G HA2 0.147 4.107 3.960 -0.000 0.000 0.218 12 G HA3 0.147 4.107 3.960 -0.000 0.000 0.218 12 G C 1.278 175.453 174.900 -1.209 0.000 1.154 12 G CA 1.101 45.836 45.100 -0.608 0.000 0.767 12 G HN 0.669 nan 8.290 nan 0.000 0.552 13 G N -0.992 106.933 108.800 -1.459 0.000 3.651 13 G HA2 0.300 4.260 3.960 -0.000 0.000 0.279 13 G HA3 0.300 4.260 3.960 -0.000 0.000 0.279 13 G C 0.448 175.124 174.900 -0.374 0.000 1.024 13 G CA 0.470 44.979 45.100 -0.986 0.000 0.813 13 G HN 0.430 nan 8.290 nan 0.000 0.518 14 N N -1.455 117.038 118.700 -0.345 0.000 2.818 14 N HA -0.150 4.589 4.740 -0.000 0.000 0.250 14 N C -0.015 175.403 175.510 -0.153 0.000 1.108 14 N CA 0.128 53.062 53.050 -0.194 0.000 0.745 14 N CB -1.554 36.852 38.487 -0.133 0.000 1.104 14 N HN 0.198 nan 8.380 nan 0.000 0.557 15 L N 0.894 122.007 121.223 -0.183 0.000 2.467 15 L HA 0.343 4.683 4.340 -0.000 0.000 0.270 15 L C -1.269 175.513 176.870 -0.148 0.000 1.205 15 L CA -1.001 53.748 54.840 -0.153 0.000 0.828 15 L CB -0.281 41.678 42.059 -0.167 0.000 1.101 15 L HN 0.097 nan 8.230 nan 0.000 0.479 16 P HA -0.061 nan 4.420 nan 0.000 0.261 16 P C -0.817 176.449 177.300 -0.056 0.000 1.183 16 P CA 0.020 63.074 63.100 -0.075 0.000 0.761 16 P CB 0.270 31.934 31.700 -0.060 0.000 0.785 17 D N 2.991 123.387 120.400 -0.007 0.000 2.435 17 D HA 0.087 4.726 4.640 -0.000 0.000 0.230 17 D C 1.094 177.435 176.300 0.068 0.000 1.215 17 D CA -0.013 54.029 54.000 0.070 0.000 0.947 17 D CB 0.382 41.217 40.800 0.058 0.000 1.048 17 D HN 0.111 nan 8.370 nan 0.000 0.512 18 V N 0.838 120.796 119.914 0.074 0.000 3.604 18 V HA 0.603 4.723 4.120 -0.000 0.000 0.277 18 V C 0.508 176.562 176.094 -0.067 0.000 1.399 18 V CA 0.084 62.370 62.300 -0.022 0.000 1.034 18 V CB 0.262 31.985 31.823 -0.168 0.000 0.824 18 V HN 0.347 nan 8.190 nan 0.000 0.439 19 A N 0.624 123.408 122.820 -0.060 0.000 2.479 19 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 19 A C 0.961 178.345 177.584 -0.334 0.000 1.121 19 A CA 0.263 52.148 52.037 -0.254 0.000 0.743 19 A CB 1.659 20.376 19.000 -0.471 0.000 1.323 19 A HN 0.445 nan 8.150 nan 0.000 0.415 20 S N -0.272 115.295 115.700 -0.223 0.000 2.395 20 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 20 S C 0.520 174.904 174.600 -0.360 0.000 1.027 20 S CA 1.158 59.290 58.200 -0.114 0.000 0.965 20 S CB -0.405 62.910 63.200 0.191 0.000 0.812 20 S HN 0.779 nan 8.310 nan 0.000 0.482 21 H N -0.923 117.854 119.070 -0.487 0.000 2.895 21 H HA 0.675 5.231 4.556 -0.001 0.000 0.373 21 H C -1.643 173.255 175.328 -0.717 0.000 1.174 21 H CA -0.866 54.918 56.048 -0.439 0.000 1.144 21 H CB 1.113 30.763 29.762 -0.186 0.000 1.793 21 H HN 0.199 nan 8.280 nan 0.000 0.551 22 Y N 0.391 120.740 120.300 0.081 0.000 2.462 22 Y HA 0.283 4.833 4.550 -0.001 0.000 0.346 22 Y C -1.432 174.497 175.900 0.050 0.000 0.976 22 Y CA -1.971 56.155 58.100 0.043 0.000 1.044 22 Y CB 0.981 39.445 38.460 0.006 0.000 1.230 22 Y HN 0.581 nan 8.280 nan 0.000 0.455 23 P HA -0.100 nan 4.420 nan 0.000 0.216 23 P C -0.589 176.767 177.300 0.093 0.000 1.150 23 P CA 1.171 64.336 63.100 0.109 0.000 0.843 23 P CB 0.243 31.993 31.700 0.083 0.000 0.787 24 V N -1.136 118.839 119.914 0.101 0.000 2.638 24 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 24 V C -0.054 176.079 176.094 0.064 0.000 1.052 24 V CA -1.542 60.792 62.300 0.057 0.000 0.885 24 V CB 1.579 33.412 31.823 0.018 0.000 0.999 24 V HN 0.038 nan 8.190 nan 0.000 0.424 25 A N 2.670 125.521 122.820 0.052 0.000 2.407 25 A HA 0.418 4.738 4.320 -0.000 0.000 0.248 25 A C 0.740 178.346 177.584 0.037 0.000 1.082 25 A CA 0.051 52.127 52.037 0.063 0.000 0.785 25 A CB -0.031 19.003 19.000 0.056 0.000 1.020 25 A HN 1.046 nan 8.150 nan 0.000 0.489 26 Y N 1.495 121.762 120.300 -0.056 0.000 2.002 26 Y HA -0.349 4.200 4.550 -0.001 0.000 0.268 26 Y C 1.933 177.793 175.900 -0.066 0.000 1.177 26 Y CA 3.018 61.073 58.100 -0.074 0.000 1.111 26 Y CB -0.262 38.150 38.460 -0.081 0.000 0.952 26 Y HN 0.812 nan 8.280 nan 0.000 0.491 27 E N -0.102 120.027 120.200 -0.117 0.000 2.267 27 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 27 E C 1.934 178.395 176.600 -0.231 0.000 0.998 27 E CA 1.542 57.811 56.400 -0.218 0.000 0.830 27 E CB -0.330 29.360 29.700 -0.016 0.000 0.751 27 E HN 0.566 nan 8.360 nan 0.000 0.491 28 Q N -0.154 119.546 119.800 -0.167 0.000 2.376 28 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 28 Q C 0.517 176.419 176.000 -0.163 0.000 0.921 28 Q CA 0.793 56.516 55.803 -0.133 0.000 0.911 28 Q CB 0.155 28.851 28.738 -0.070 0.000 1.032 28 Q HN 0.412 nan 8.270 nan 0.000 0.510 29 T N -2.487 111.940 114.554 -0.211 0.000 2.766 29 T HA 0.061 4.411 4.350 -0.000 0.000 0.295 29 T C 1.295 175.842 174.700 -0.255 0.000 1.024 29 T CA -0.617 61.365 62.100 -0.196 0.000 1.018 29 T CB 0.513 69.274 68.868 -0.178 0.000 1.002 29 T HN 0.106 nan 8.240 nan 0.000 0.532 30 L N 0.406 121.506 121.223 -0.206 0.000 2.013 30 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 30 L C 2.155 178.789 176.870 -0.394 0.000 1.073 30 L CA 2.284 56.976 54.840 -0.246 0.000 0.753 30 L CB -0.998 40.962 42.059 -0.165 0.000 0.890 30 L HN 0.768 nan 8.230 nan 0.000 0.432 31 D N -0.375 119.819 120.400 -0.343 0.000 2.116 31 D HA -0.194 4.445 4.640 -0.000 0.000 0.193 31 D C 1.915 177.865 176.300 -0.583 0.000 0.998 31 D CA 1.681 55.431 54.000 -0.415 0.000 0.836 31 D CB -0.188 40.612 40.800 -0.001 0.000 0.951 31 D HN 0.542 nan 8.370 nan 0.000 0.449 32 G N 0.519 108.829 108.800 -0.818 0.000 2.408 32 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 32 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 32 G C 1.722 176.292 174.900 -0.551 0.000 1.150 32 G CA 1.251 45.661 45.100 -1.150 0.000 0.776 32 G HN 0.194 nan 8.290 nan 0.000 0.542 33 T N 1.022 115.312 114.554 -0.440 0.000 2.746 33 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 33 T C 2.592 177.111 174.700 -0.302 0.000 1.039 33 T CA 1.860 63.776 62.100 -0.307 0.000 1.142 33 T CB -0.352 68.361 68.868 -0.258 0.000 0.866 33 T HN 0.341 nan 8.240 nan 0.000 0.444 34 V N -1.110 118.548 119.914 -0.426 0.000 3.406 34 V HA 0.514 4.633 4.120 -0.000 0.000 0.263 34 V C 1.532 177.436 176.094 -0.317 0.000 1.172 34 V CA 0.492 62.546 62.300 -0.409 0.000 1.140 34 V CB -0.971 30.523 31.823 -0.548 0.000 0.784 34 V HN 0.598 nan 8.190 nan 0.000 0.467 35 G N -0.002 108.623 108.800 -0.292 0.000 2.203 35 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.231 35 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.231 35 G C -0.470 174.517 174.900 0.145 0.000 1.058 35 G CA -0.111 44.961 45.100 -0.046 0.000 0.781 35 G HN 0.386 nan 8.290 nan 0.000 0.496 36 F N -0.319 119.671 119.950 0.067 0.000 2.471 36 F HA 0.581 5.108 4.527 -0.000 0.000 0.353 36 F C 0.817 176.692 175.800 0.124 0.000 1.113 36 F CA -1.321 56.722 58.000 0.072 0.000 1.262 36 F CB 1.593 40.618 39.000 0.042 0.000 1.146 36 F HN 0.003 nan 8.300 nan 0.000 0.578 37 V N 5.240 125.303 119.914 0.249 0.000 2.623 37 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 37 V C -0.020 176.095 176.094 0.034 0.000 1.054 37 V CA -0.893 61.472 62.300 0.109 0.000 0.882 37 V CB 2.114 33.985 31.823 0.080 0.000 1.002 37 V HN 0.521 nan 8.190 nan 0.000 0.424 38 I N 3.677 124.240 120.570 -0.011 0.000 2.496 38 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 38 I C 0.931 177.026 176.117 -0.036 0.000 1.080 38 I CA 0.367 61.644 61.300 -0.038 0.000 1.404 38 I CB 1.221 39.185 38.000 -0.060 0.000 1.403 38 I HN 0.757 nan 8.210 nan 0.000 0.539 39 D N 4.982 125.365 120.400 -0.029 0.000 2.541 39 D HA 0.080 4.720 4.640 -0.000 0.000 0.261 39 D C 0.213 176.502 176.300 -0.018 0.000 1.415 39 D CA 0.617 54.604 54.000 -0.022 0.000 1.059 39 D CB 0.317 41.108 40.800 -0.015 0.000 0.971 39 D HN 0.478 nan 8.370 nan 0.000 0.308 40 E N -0.192 120.003 120.200 -0.009 0.000 2.283 40 E HA 0.414 4.764 4.350 -0.000 0.000 0.271 40 E C -0.516 176.088 176.600 0.006 0.000 1.031 40 E CA -0.372 56.030 56.400 0.003 0.000 0.868 40 E CB 2.158 31.869 29.700 0.017 0.000 1.094 40 E HN 0.212 nan 8.360 nan 0.000 0.401 41 M N 2.336 121.948 119.600 0.019 0.000 2.182 41 M HA 0.184 4.664 4.480 -0.000 0.000 0.266 41 M C -1.400 174.941 176.300 0.067 0.000 0.989 41 M CA -0.142 55.177 55.300 0.031 0.000 1.003 41 M CB 1.536 34.138 32.600 0.002 0.000 1.812 41 M HN 0.664 nan 8.290 nan 0.000 0.472 42 T N 1.009 115.633 114.554 0.115 0.000 2.907 42 T HA 0.684 5.033 4.350 -0.000 0.000 0.290 42 T C -2.610 172.228 174.700 0.230 0.000 1.066 42 T CA -1.512 60.670 62.100 0.137 0.000 1.012 42 T CB 1.466 70.400 68.868 0.110 0.000 1.184 42 T HN 0.351 nan 8.240 nan 0.000 0.522 43 P HA 0.062 nan 4.420 nan 0.000 0.222 43 P C 0.799 178.265 177.300 0.277 0.000 1.147 43 P CA 0.911 64.188 63.100 0.294 0.000 0.790 43 P CB 0.176 31.992 31.700 0.193 0.000 0.780 44 E N -1.796 118.505 120.200 0.169 0.000 2.539 44 E HA 0.168 4.517 4.350 -0.000 0.000 0.215 44 E C 0.695 177.391 176.600 0.159 0.000 0.965 44 E CA -0.095 56.314 56.400 0.015 0.000 1.019 44 E CB 1.033 30.702 29.700 -0.051 0.000 1.059 44 E HN 0.109 nan 8.360 nan 0.000 0.496 45 R N 0.494 121.193 120.500 0.331 0.000 2.594 45 R HA 0.606 4.946 4.340 -0.000 0.000 0.265 45 R C -2.089 174.371 176.300 0.268 0.000 1.070 45 R CA -0.347 55.957 56.100 0.340 0.000 0.909 45 R CB 1.884 32.285 30.300 0.168 0.000 1.243 45 R HN 0.017 nan 8.270 nan 0.000 0.455 46 A N 1.437 124.377 122.820 0.200 0.000 2.549 46 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 46 A C -1.147 176.444 177.584 0.012 0.000 1.061 46 A CA -0.550 51.515 52.037 0.047 0.000 0.690 46 A CB 2.009 20.968 19.000 -0.069 0.000 1.287 46 A HN 0.756 nan 8.150 nan 0.000 0.402 47 T N -1.329 113.219 114.554 -0.011 0.000 2.906 47 T HA 0.961 5.311 4.350 -0.000 0.000 0.295 47 T C -0.389 174.286 174.700 -0.042 0.000 1.061 47 T CA -0.090 61.998 62.100 -0.019 0.000 1.000 47 T CB 1.733 70.601 68.868 -0.000 0.000 1.103 47 T HN 2.412 nan 8.240 nan 0.000 0.486 48 A N 1.196 123.987 122.820 -0.049 0.000 2.599 48 A HA 0.965 5.285 4.320 -0.000 0.000 0.290 48 A C -0.482 177.080 177.584 -0.036 0.000 1.101 48 A CA -0.472 51.533 52.037 -0.054 0.000 0.674 48 A CB 1.204 20.139 19.000 -0.108 0.000 1.277 48 A HN 2.023 nan 8.150 nan 0.000 0.419 49 S N -1.206 114.496 115.700 0.003 0.000 2.656 49 S HA 0.853 5.322 4.470 -0.000 0.000 0.273 49 S C -1.443 173.236 174.600 0.132 0.000 1.168 49 S CA -0.244 57.985 58.200 0.049 0.000 0.817 49 S CB 1.178 64.415 63.200 0.060 0.000 1.146 49 S HN 2.296 nan 8.310 nan 0.000 0.475 50 V N 0.246 120.267 119.914 0.178 0.000 2.891 50 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 50 V C -1.300 174.883 176.094 0.148 0.000 1.171 50 V CA -0.480 61.947 62.300 0.212 0.000 0.943 50 V CB 1.782 33.798 31.823 0.321 0.000 1.037 50 V HN 1.118 nan 8.190 nan 0.000 0.427 51 E N 4.233 124.474 120.200 0.068 0.000 2.289 51 E HA 0.483 4.833 4.350 -0.000 0.000 0.278 51 E C -0.859 175.637 176.600 -0.173 0.000 1.032 51 E CA -0.483 55.786 56.400 -0.219 0.000 0.854 51 E CB 1.686 31.283 29.700 -0.171 0.000 1.046 51 E HN 0.634 nan 8.360 nan 0.000 0.409 52 V N 4.835 124.610 119.914 -0.231 0.000 2.572 52 V HA 0.165 4.284 4.120 -0.000 0.000 0.291 52 V C 0.653 176.683 176.094 -0.106 0.000 1.039 52 V CA 0.298 62.523 62.300 -0.125 0.000 1.055 52 V CB 0.706 32.470 31.823 -0.098 0.000 0.969 52 V HN 0.896 nan 8.190 nan 0.000 0.482 53 T N -0.172 114.337 114.554 -0.076 0.000 2.804 53 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 53 T C 0.464 175.134 174.700 -0.051 0.000 1.099 53 T CA -0.676 61.386 62.100 -0.063 0.000 1.011 53 T CB 1.633 70.463 68.868 -0.064 0.000 1.291 53 T HN 0.358 nan 8.240 nan 0.000 0.523 54 D N 0.834 121.207 120.400 -0.045 0.000 2.178 54 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 54 D C 2.045 178.320 176.300 -0.042 0.000 0.980 54 D CA 1.528 55.506 54.000 -0.038 0.000 0.842 54 D CB -0.604 40.172 40.800 -0.039 0.000 0.948 54 D HN 0.704 nan 8.370 nan 0.000 0.472 55 T N 0.538 115.057 114.554 -0.059 0.000 2.849 55 T HA -0.141 4.208 4.350 -0.000 0.000 0.270 55 T C 1.713 176.365 174.700 -0.081 0.000 1.066 55 T CA 0.457 62.511 62.100 -0.077 0.000 1.130 55 T CB -0.012 68.795 68.868 -0.102 0.000 0.864 55 T HN 0.057 nan 8.240 nan 0.000 0.481 56 L N -0.035 121.149 121.223 -0.064 0.000 2.529 56 L HA 0.294 4.634 4.340 -0.000 0.000 0.223 56 L C 0.951 177.827 176.870 0.010 0.000 1.113 56 L CA 0.605 55.416 54.840 -0.049 0.000 0.861 56 L CB -0.070 41.957 42.059 -0.055 0.000 1.012 56 L HN 0.021 nan 8.230 nan 0.000 0.461 57 R N -0.806 119.707 120.500 0.023 0.000 2.607 57 R HA 0.462 4.802 4.340 -0.000 0.000 0.261 57 R C -0.284 176.086 176.300 0.117 0.000 1.051 57 R CA -0.746 55.393 56.100 0.066 0.000 1.110 57 R CB 0.783 31.100 30.300 0.028 0.000 1.158 57 R HN 0.071 nan 8.270 nan 0.000 0.543 58 Q N 0.137 120.000 119.800 0.106 0.000 2.166 58 Q HA 0.230 4.570 4.340 -0.000 0.000 0.226 58 Q C 0.755 176.747 176.000 -0.014 0.000 0.989 58 Q CA -0.770 55.078 55.803 0.076 0.000 0.966 58 Q CB 0.391 29.119 28.738 -0.017 0.000 1.173 58 Q HN 0.582 nan 8.270 nan 0.000 0.509 59 R N -0.941 119.473 120.500 -0.144 0.000 2.193 59 R HA -0.096 4.243 4.340 -0.000 0.000 0.229 59 R C 0.417 176.432 176.300 -0.474 0.000 1.110 59 R CA 1.486 57.363 56.100 -0.372 0.000 0.988 59 R CB -0.359 29.625 30.300 -0.527 0.000 0.871 59 R HN 0.693 nan 8.270 nan 0.000 0.458 60 W N 0.413 121.695 121.300 -0.030 0.000 3.256 60 W HA 0.379 5.039 4.660 -0.000 0.000 0.269 60 W C 1.150 177.658 176.519 -0.019 0.000 1.310 60 W CA 0.429 57.758 57.345 -0.027 0.000 1.673 60 W CB 0.406 29.844 29.460 -0.037 0.000 1.115 60 W HN 0.418 nan 8.180 nan 0.000 0.686 61 G N -0.102 108.764 108.800 0.111 0.000 2.175 61 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 61 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 61 G C 0.030 174.981 174.900 0.084 0.000 0.982 61 G CA -0.167 44.980 45.100 0.078 0.000 0.641 61 G HN 0.154 nan 8.290 nan 0.000 0.527 62 L N 0.767 122.056 121.223 0.111 0.000 2.352 62 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 62 L C 1.191 178.113 176.870 0.087 0.000 1.034 62 L CA -1.442 53.455 54.840 0.095 0.000 0.806 62 L CB 1.626 43.743 42.059 0.097 0.000 1.244 62 L HN -0.093 nan 8.230 nan 0.000 0.447 63 V N 1.395 121.362 119.914 0.087 0.000 2.557 63 V HA -0.102 4.018 4.120 -0.000 0.000 0.301 63 V C 0.614 176.788 176.094 0.132 0.000 1.026 63 V CA 0.060 62.385 62.300 0.042 0.000 1.137 63 V CB -0.176 31.581 31.823 -0.110 0.000 0.917 63 V HN 0.550 nan 8.190 nan 0.000 0.484 64 H N 3.995 123.072 119.070 0.012 0.000 2.928 64 H HA 0.048 4.603 4.556 -0.000 0.000 0.338 64 H C 1.376 176.783 175.328 0.130 0.000 1.047 64 H CA 0.742 56.819 56.048 0.049 0.000 1.435 64 H CB 1.430 31.207 29.762 0.024 0.000 1.428 64 H HN 0.754 nan 8.280 nan 0.000 0.590 65 G N 3.517 112.406 108.800 0.149 0.000 2.469 65 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 65 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 65 G C 1.689 176.911 174.900 0.537 0.000 1.150 65 G CA 0.659 45.825 45.100 0.110 0.000 0.763 65 G HN 0.721 nan 8.290 nan 0.000 0.561 66 G N 0.823 110.010 108.800 0.644 0.000 2.470 66 G HA2 0.073 4.033 3.960 -0.000 0.000 0.220 66 G HA3 0.073 4.033 3.960 -0.000 0.000 0.220 66 G C 1.938 176.977 174.900 0.231 0.000 1.121 66 G CA 1.418 46.727 45.100 0.349 0.000 0.766 66 G HN 0.675 nan 8.290 nan 0.000 0.553 67 A N 0.281 123.231 122.820 0.216 0.000 1.898 67 A HA 0.074 4.393 4.320 -0.000 0.000 0.216 67 A C 2.149 179.841 177.584 0.180 0.000 1.181 67 A CA 1.351 53.476 52.037 0.146 0.000 0.620 67 A CB -0.546 18.461 19.000 0.011 0.000 0.819 67 A HN 0.410 nan 8.150 nan 0.000 0.442 68 Y N -0.269 120.160 120.300 0.215 0.000 2.181 68 Y HA -0.265 4.284 4.550 -0.000 0.000 0.288 68 Y C 2.880 178.820 175.900 0.068 0.000 1.146 68 Y CA 1.146 59.329 58.100 0.139 0.000 1.164 68 Y CB -1.154 37.441 38.460 0.225 0.000 0.982 68 Y HN 0.368 nan 8.280 nan 0.000 0.515 69 C N -0.094 119.400 119.300 0.322 0.000 2.413 69 C HA -0.227 4.233 4.460 -0.000 0.000 0.276 69 C C 3.040 178.087 174.990 0.096 0.000 1.248 69 C CA 1.054 60.173 59.018 0.169 0.000 1.742 69 C CB -1.567 26.293 27.740 0.200 0.000 2.017 69 C HN 0.643 nan 8.230 nan 0.000 0.481 70 A N 0.018 122.920 122.820 0.138 0.000 1.898 70 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 70 A C 2.045 179.623 177.584 -0.009 0.000 1.181 70 A CA 1.563 53.688 52.037 0.148 0.000 0.620 70 A CB -0.604 18.573 19.000 0.295 0.000 0.819 70 A HN 0.489 nan 8.150 nan 0.000 0.442 71 L N -0.147 120.905 121.223 -0.286 0.000 2.017 71 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 71 L C 2.646 179.279 176.870 -0.396 0.000 1.073 71 L CA 2.235 56.569 54.840 -0.843 0.000 0.745 71 L CB -0.922 40.633 42.059 -0.838 0.000 0.894 71 L HN 0.331 nan 8.230 nan 0.000 0.432 72 A N -0.801 121.899 122.820 -0.200 0.000 1.902 72 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 72 A C 2.265 179.758 177.584 -0.151 0.000 1.181 72 A CA 1.726 53.675 52.037 -0.147 0.000 0.623 72 A CB -0.715 18.234 19.000 -0.085 0.000 0.818 72 A HN 0.577 nan 8.150 nan 0.000 0.443 73 E N -0.633 119.504 120.200 -0.105 0.000 2.031 73 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 73 E C 2.042 178.572 176.600 -0.116 0.000 0.994 73 E CA 1.681 58.030 56.400 -0.085 0.000 0.800 73 E CB -0.295 29.391 29.700 -0.024 0.000 0.752 73 E HN 0.472 nan 8.360 nan 0.000 0.447 74 M N 0.350 119.890 119.600 -0.101 0.000 2.080 74 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 74 M C 2.219 178.414 176.300 -0.176 0.000 1.068 74 M CA 1.404 56.650 55.300 -0.092 0.000 1.109 74 M CB -0.595 32.004 32.600 -0.001 0.000 1.342 74 M HN 0.386 nan 8.290 nan 0.000 0.405 75 L N 1.199 122.281 121.223 -0.234 0.000 1.989 75 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 75 L C 2.541 179.152 176.870 -0.431 0.000 1.071 75 L CA 2.583 57.254 54.840 -0.281 0.000 0.749 75 L CB -1.169 40.735 42.059 -0.258 0.000 0.890 75 L HN 0.358 nan 8.230 nan 0.000 0.431 76 A N -1.818 120.710 122.820 -0.488 0.000 1.902 76 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 76 A C 2.241 179.403 177.584 -0.703 0.000 1.181 76 A CA 2.255 53.779 52.037 -0.854 0.000 0.623 76 A CB -1.162 17.508 19.000 -0.550 0.000 0.818 76 A HN 0.544 nan 8.150 nan 0.000 0.443 77 T N -0.199 114.140 114.554 -0.359 0.000 2.770 77 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 77 T C 1.818 176.386 174.700 -0.221 0.000 1.039 77 T CA 1.314 63.278 62.100 -0.226 0.000 1.142 77 T CB -0.217 68.572 68.868 -0.132 0.000 0.868 77 T HN 0.435 nan 8.240 nan 0.000 0.435 78 E N 1.370 121.440 120.200 -0.218 0.000 2.110 78 E HA -0.025 4.324 4.350 -0.000 0.000 0.193 78 E C 2.519 179.005 176.600 -0.189 0.000 0.988 78 E CA 1.014 57.310 56.400 -0.174 0.000 0.804 78 E CB -0.419 29.194 29.700 -0.146 0.000 0.745 78 E HN 0.497 nan 8.360 nan 0.000 0.458 79 A N 0.691 123.324 122.820 -0.312 0.000 1.972 79 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 79 A C 2.373 179.929 177.584 -0.047 0.000 1.169 79 A CA 1.869 53.738 52.037 -0.280 0.000 0.635 79 A CB -0.589 17.988 19.000 -0.706 0.000 0.810 79 A HN 0.211 nan 8.150 nan 0.000 0.446 80 T N -0.669 113.813 114.554 -0.120 0.000 2.851 80 T HA -0.054 4.296 4.350 -0.000 0.000 0.262 80 T C 1.875 176.425 174.700 -0.250 0.000 1.043 80 T CA 1.253 63.248 62.100 -0.175 0.000 1.140 80 T CB -0.365 68.370 68.868 -0.221 0.000 0.872 80 T HN 0.136 nan 8.240 nan 0.000 0.446 81 V N 2.148 121.970 119.914 -0.153 0.000 2.324 81 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 81 V C 2.945 179.032 176.094 -0.012 0.000 1.060 81 V CA 1.761 64.018 62.300 -0.071 0.000 1.042 81 V CB -1.281 30.508 31.823 -0.056 0.000 0.650 81 V HN 0.542 nan 8.190 nan 0.000 0.450 82 A N -0.606 122.206 122.820 -0.013 0.000 1.986 82 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 82 A C 2.333 179.963 177.584 0.076 0.000 1.171 82 A CA 2.447 54.503 52.037 0.032 0.000 0.640 82 A CB -0.503 18.518 19.000 0.036 0.000 0.811 82 A HN 0.396 nan 8.150 nan 0.000 0.451 83 V N -0.674 119.288 119.914 0.081 0.000 2.492 83 V HA -0.103 4.017 4.120 -0.000 0.000 0.241 83 V C 2.578 178.713 176.094 0.069 0.000 1.041 83 V CA 1.474 63.850 62.300 0.127 0.000 1.057 83 V CB 0.000 32.004 31.823 0.301 0.000 0.711 83 V HN 0.566 nan 8.190 nan 0.000 0.468 84 V N -1.994 117.894 119.914 -0.043 0.000 2.788 84 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 84 V C 2.306 178.394 176.094 -0.009 0.000 1.068 84 V CA 1.790 64.053 62.300 -0.061 0.000 1.090 84 V CB -1.060 30.636 31.823 -0.213 0.000 0.710 84 V HN 0.639 nan 8.190 nan 0.000 0.467 85 H N 2.280 121.322 119.070 -0.048 0.000 2.289 85 H HA -0.251 4.305 4.556 -0.000 0.000 0.294 85 H C 2.386 177.713 175.328 -0.002 0.000 1.095 85 H CA 2.880 58.917 56.048 -0.019 0.000 1.256 85 H CB -0.141 29.623 29.762 0.002 0.000 1.359 85 H HN 0.821 nan 8.280 nan 0.000 0.487 86 E N 1.026 121.277 120.200 0.086 0.000 2.265 86 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 86 E C 1.246 177.838 176.600 -0.015 0.000 0.996 86 E CA 1.063 57.489 56.400 0.043 0.000 0.832 86 E CB -0.192 29.555 29.700 0.079 0.000 0.756 86 E HN 0.433 nan 8.360 nan 0.000 0.491 87 K N 0.226 120.616 120.400 -0.017 0.000 2.476 87 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 87 K C 0.829 177.395 176.600 -0.056 0.000 1.025 87 K CA 0.376 56.652 56.287 -0.018 0.000 1.138 87 K CB 0.431 32.939 32.500 0.013 0.000 0.860 87 K HN 0.327 nan 8.250 nan 0.000 0.515 88 G N 1.236 109.963 108.800 -0.123 0.000 2.143 88 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.248 88 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.248 88 G C 0.071 174.895 174.900 -0.128 0.000 0.991 88 G CA 0.124 45.137 45.100 -0.145 0.000 0.689 88 G HN 0.089 nan 8.290 nan 0.000 0.522 89 M N -0.373 119.153 119.600 -0.123 0.000 2.654 89 M HA 0.808 5.287 4.480 -0.000 0.000 0.310 89 M C 0.524 176.773 176.300 -0.084 0.000 1.211 89 M CA -1.157 54.090 55.300 -0.088 0.000 0.947 89 M CB 1.374 33.927 32.600 -0.078 0.000 1.647 89 M HN 0.402 nan 8.290 nan 0.000 0.481 90 M N 0.784 120.353 119.600 -0.052 0.000 2.578 90 M HA 0.920 5.400 4.480 -0.000 0.000 0.321 90 M C -1.095 175.179 176.300 -0.043 0.000 1.182 90 M CA -0.447 54.843 55.300 -0.017 0.000 0.965 90 M CB 2.053 34.656 32.600 0.005 0.000 1.694 90 M HN 0.587 nan 8.290 nan 0.000 0.461 91 A N 2.198 124.993 122.820 -0.041 0.000 2.359 91 A HA 0.869 5.188 4.320 -0.000 0.000 0.303 91 A C -0.981 176.579 177.584 -0.041 0.000 1.066 91 A CA -0.529 51.462 52.037 -0.076 0.000 0.730 91 A CB 1.293 20.202 19.000 -0.150 0.000 1.211 91 A HN 1.727 nan 8.150 nan 0.000 0.439 92 V N -0.166 119.734 119.914 -0.023 0.000 3.012 92 V HA 0.919 5.039 4.120 -0.000 0.000 0.307 92 V C 0.311 176.407 176.094 0.003 0.000 1.166 92 V CA -0.291 62.003 62.300 -0.009 0.000 0.974 92 V CB 1.188 33.013 31.823 0.003 0.000 1.040 92 V HN 1.539 nan 8.190 nan 0.000 0.428 93 G N 2.483 111.283 108.800 -0.000 0.000 2.441 93 G HA2 0.439 4.398 3.960 -0.000 0.000 0.243 93 G HA3 0.439 4.398 3.960 -0.000 0.000 0.243 93 G C 0.396 175.313 174.900 0.027 0.000 1.281 93 G CA 0.372 45.479 45.100 0.012 0.000 0.854 93 G HN 1.178 nan 8.290 nan 0.000 0.560 94 Q N 0.249 120.076 119.800 0.044 0.000 2.378 94 Q HA 0.250 4.589 4.340 -0.000 0.000 0.229 94 Q C 0.701 176.732 176.000 0.052 0.000 0.882 94 Q CA 0.235 56.069 55.803 0.052 0.000 0.936 94 Q CB 0.698 29.479 28.738 0.072 0.000 1.092 94 Q HN 0.414 nan 8.270 nan 0.000 0.535 95 S N 0.596 116.325 115.700 0.048 0.000 2.566 95 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 95 S C -2.052 172.563 174.600 0.025 0.000 1.157 95 S CA -0.700 57.530 58.200 0.050 0.000 0.938 95 S CB 1.612 64.863 63.200 0.084 0.000 1.087 95 S HN 0.312 nan 8.310 nan 0.000 0.474 96 N N 2.854 121.578 118.700 0.039 0.000 2.504 96 N HA 0.263 5.003 4.740 -0.000 0.000 0.280 96 N C -1.747 173.821 175.510 0.097 0.000 1.052 96 N CA -0.272 52.798 53.050 0.032 0.000 0.887 96 N CB 1.156 39.658 38.487 0.025 0.000 1.323 96 N HN 0.883 nan 8.380 nan 0.000 0.509 97 H N 2.634 121.678 119.070 -0.043 0.000 2.718 97 H HA 0.381 4.937 4.556 -0.000 0.000 0.295 97 H C -0.960 174.294 175.328 -0.123 0.000 1.051 97 H CA -0.367 55.654 56.048 -0.045 0.000 1.260 97 H CB 0.762 30.526 29.762 0.002 0.000 1.403 97 H HN 0.289 nan 8.280 nan 0.000 0.488 98 T N 3.594 118.103 114.554 -0.075 0.000 2.794 98 T HA 0.263 4.613 4.350 -0.000 0.000 0.280 98 T C -0.424 173.830 174.700 -0.744 0.000 0.987 98 T CA -0.612 61.212 62.100 -0.461 0.000 0.993 98 T CB 1.424 70.039 68.868 -0.422 0.000 0.939 98 T HN 0.437 nan 8.240 nan 0.000 0.449 99 S N 2.320 117.449 115.700 -0.951 0.000 2.473 99 S HA 0.617 5.087 4.470 -0.000 0.000 0.307 99 S C -0.912 172.923 174.600 -1.276 0.000 1.094 99 S CA -0.729 56.947 58.200 -0.874 0.000 1.070 99 S CB 0.499 63.369 63.200 -0.549 0.000 1.019 99 S HN 0.540 nan 8.310 nan 0.000 0.480 100 F N 2.629 122.277 119.950 -0.503 0.000 2.388 100 F HA 0.469 4.995 4.527 -0.000 0.000 0.358 100 F C 0.345 175.978 175.800 -0.279 0.000 1.122 100 F CA -0.744 56.951 58.000 -0.507 0.000 1.056 100 F CB 0.553 39.370 39.000 -0.305 0.000 1.155 100 F HN 0.538 nan 8.300 nan 0.000 0.461 101 F N 0.799 120.756 119.950 0.012 0.000 2.500 101 F HA 0.289 4.816 4.527 -0.000 0.000 0.285 101 F C 0.840 176.652 175.800 0.020 0.000 1.088 101 F CA -0.158 57.846 58.000 0.007 0.000 1.432 101 F CB 0.082 39.070 39.000 -0.020 0.000 1.131 101 F HN 0.276 nan 8.300 nan 0.000 0.582 102 R N 0.921 121.536 120.500 0.193 0.000 2.566 102 R HA 0.363 4.703 4.340 -0.000 0.000 0.271 102 R C -3.235 173.132 176.300 0.111 0.000 1.071 102 R CA -1.632 54.549 56.100 0.136 0.000 0.915 102 R CB 2.172 32.558 30.300 0.143 0.000 1.228 102 R HN -0.232 nan 8.270 nan 0.000 0.449 103 P HA 0.198 nan 4.420 nan 0.000 0.276 103 P C -0.973 176.438 177.300 0.185 0.000 1.261 103 P CA -0.480 62.705 63.100 0.142 0.000 0.800 103 P CB 1.034 32.791 31.700 0.095 0.000 1.066 104 V N 1.617 121.675 119.914 0.240 0.000 2.487 104 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 104 V C 1.347 177.511 176.094 0.116 0.000 1.028 104 V CA -0.260 62.150 62.300 0.183 0.000 0.860 104 V CB 1.542 33.491 31.823 0.210 0.000 0.991 104 V HN 0.634 nan 8.190 nan 0.000 0.427 105 K N 3.132 123.582 120.400 0.082 0.000 2.313 105 K HA 0.232 4.552 4.320 -0.000 0.000 0.197 105 K C 0.498 177.118 176.600 0.033 0.000 1.061 105 K CA 0.646 56.969 56.287 0.059 0.000 0.980 105 K CB 0.644 33.178 32.500 0.056 0.000 0.888 105 K HN 0.915 nan 8.250 nan 0.000 0.502 106 E N -2.528 117.690 120.200 0.030 0.000 2.439 106 E HA 0.464 4.814 4.350 -0.000 0.000 0.279 106 E C -0.062 176.540 176.600 0.003 0.000 1.077 106 E CA -0.811 55.589 56.400 0.001 0.000 0.849 106 E CB 1.155 30.856 29.700 0.002 0.000 1.408 106 E HN 0.074 nan 8.360 nan 0.000 0.457 107 G N 0.380 109.149 108.800 -0.052 0.000 2.826 107 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.233 107 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.233 107 G C -0.879 173.837 174.900 -0.307 0.000 1.296 107 G CA 0.076 45.152 45.100 -0.041 0.000 1.001 107 G HN 0.855 nan 8.290 nan 0.000 0.576 108 H N -1.707 117.382 119.070 0.032 0.000 2.949 108 H HA 0.737 5.293 4.556 -0.000 0.000 0.356 108 H C -0.707 174.641 175.328 0.034 0.000 1.212 108 H CA -0.247 55.819 56.048 0.030 0.000 1.136 108 H CB 2.073 31.854 29.762 0.031 0.000 1.869 108 H HN 0.533 nan 8.280 nan 0.000 0.556 109 V N 1.836 121.845 119.914 0.158 0.000 2.487 109 V HA 0.481 4.600 4.120 -0.000 0.000 0.298 109 V C -0.364 175.787 176.094 0.096 0.000 1.028 109 V CA -0.716 61.644 62.300 0.099 0.000 0.860 109 V CB 1.365 33.185 31.823 -0.004 0.000 0.991 109 V HN 0.589 nan 8.190 nan 0.000 0.427 110 R N 3.048 123.600 120.500 0.088 0.000 2.437 110 R HA 0.821 5.161 4.340 -0.000 0.000 0.310 110 R C -0.551 175.771 176.300 0.036 0.000 0.955 110 R CA -0.403 55.728 56.100 0.051 0.000 0.851 110 R CB 2.188 32.514 30.300 0.045 0.000 1.161 110 R HN 0.799 nan 8.270 nan 0.000 0.446 111 A N 2.383 125.202 122.820 -0.001 0.000 2.350 111 A HA 0.438 4.758 4.320 -0.000 0.000 0.324 111 A C -0.912 176.668 177.584 -0.007 0.000 1.118 111 A CA -0.587 51.443 52.037 -0.012 0.000 0.783 111 A CB 1.342 20.298 19.000 -0.074 0.000 1.236 111 A HN 0.774 nan 8.150 nan 0.000 0.457 112 E N 1.682 121.892 120.200 0.017 0.000 2.241 112 E HA 0.589 4.938 4.350 -0.000 0.000 0.263 112 E C -0.898 175.747 176.600 0.074 0.000 0.882 112 E CA -0.669 55.755 56.400 0.040 0.000 0.769 112 E CB 1.590 31.321 29.700 0.052 0.000 1.185 112 E HN 0.837 nan 8.360 nan 0.000 0.415 113 A N 4.035 126.916 122.820 0.101 0.000 2.260 113 A HA 0.536 4.856 4.320 -0.000 0.000 0.314 113 A C -0.841 177.000 177.584 0.429 0.000 1.257 113 A CA -0.573 51.599 52.037 0.226 0.000 0.871 113 A CB 1.095 20.138 19.000 0.072 0.000 1.166 113 A HN 0.382 nan 8.150 nan 0.000 0.522 114 V N 3.733 123.883 119.914 0.393 0.000 2.384 114 V HA 0.361 4.480 4.120 -0.000 0.000 0.287 114 V C 0.569 176.688 176.094 0.042 0.000 1.020 114 V CA -0.672 61.770 62.300 0.237 0.000 0.850 114 V CB 1.363 33.255 31.823 0.115 0.000 0.987 114 V HN 0.978 nan 8.190 nan 0.000 0.436 115 R N 4.073 124.321 120.500 -0.420 0.000 2.401 115 R HA 0.292 4.631 4.340 -0.000 0.000 0.299 115 R C 0.934 176.961 176.300 -0.454 0.000 1.064 115 R CA 0.039 55.531 56.100 -1.013 0.000 1.000 115 R CB 0.501 29.921 30.300 -1.468 0.000 0.973 115 R HN 0.890 nan 8.270 nan 0.000 0.438 116 I N -0.284 120.113 120.570 -0.288 0.000 4.187 116 I HA 0.303 4.472 4.170 -0.000 0.000 0.326 116 I C -0.280 175.786 176.117 -0.084 0.000 1.302 116 I CA -0.227 61.001 61.300 -0.120 0.000 1.196 116 I CB 0.437 38.435 38.000 -0.003 0.000 1.095 116 I HN 0.516 nan 8.210 nan 0.000 0.411 117 H N 1.342 120.257 119.070 -0.258 0.000 3.029 117 H HA 0.737 5.293 4.556 -0.000 0.000 0.358 117 H C -1.726 173.370 175.328 -0.386 0.000 1.129 117 H CA -0.487 55.413 56.048 -0.246 0.000 1.230 117 H CB 2.117 31.802 29.762 -0.128 0.000 1.827 117 H HN 0.156 nan 8.280 nan 0.000 0.530 118 A N 4.067 126.199 122.820 -1.147 0.000 2.763 118 A HA 0.635 4.955 4.320 -0.000 0.000 0.325 118 A C 0.333 177.359 177.584 -0.930 0.000 1.209 118 A CA -0.005 51.223 52.037 -1.349 0.000 0.764 118 A CB 0.007 18.042 19.000 -1.608 0.000 1.120 118 A HN 0.884 nan 8.150 nan 0.000 0.463 119 G N 0.179 108.554 108.800 -0.709 0.000 2.543 119 G HA2 0.416 4.376 3.960 -0.000 0.000 0.290 119 G HA3 0.416 4.376 3.960 -0.000 0.000 0.290 119 G C 1.135 176.094 174.900 0.098 0.000 1.310 119 G CA 0.348 45.336 45.100 -0.187 0.000 1.025 119 G HN 1.103 nan 8.290 nan 0.000 0.502 120 S N -2.129 113.643 115.700 0.121 0.000 2.461 120 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 120 S C 1.761 176.454 174.600 0.155 0.000 1.005 120 S CA 1.710 59.995 58.200 0.141 0.000 0.942 120 S CB -0.182 63.075 63.200 0.094 0.000 0.776 120 S HN 0.916 nan 8.310 nan 0.000 0.514 121 T N -2.979 111.676 114.554 0.169 0.000 2.975 121 T HA 0.325 4.675 4.350 -0.000 0.000 0.261 121 T C 0.253 175.066 174.700 0.188 0.000 0.984 121 T CA -0.049 62.139 62.100 0.146 0.000 0.911 121 T CB 0.479 69.415 68.868 0.113 0.000 1.127 121 T HN 0.223 nan 8.240 nan 0.000 0.514 122 T N 1.641 116.365 114.554 0.283 0.000 2.952 122 T HA 0.535 4.885 4.350 -0.000 0.000 0.305 122 T C -2.020 172.999 174.700 0.532 0.000 1.064 122 T CA -0.609 61.704 62.100 0.355 0.000 1.008 122 T CB 1.452 70.522 68.868 0.337 0.000 1.078 122 T HN 0.218 nan 8.240 nan 0.000 0.459 123 W N 2.319 123.720 121.300 0.167 0.000 2.627 123 W HA 0.761 5.421 4.660 -0.000 0.000 0.339 123 W C -0.860 175.818 176.519 0.266 0.000 1.058 123 W CA -1.471 55.955 57.345 0.134 0.000 1.223 123 W CB 0.950 30.535 29.460 0.208 0.000 1.389 123 W HN 0.540 nan 8.180 nan 0.000 0.541 124 F N 2.384 122.429 119.950 0.159 0.000 2.518 124 F HA 0.529 5.056 4.527 -0.000 0.000 0.323 124 F C -1.369 174.396 175.800 -0.059 0.000 1.129 124 F CA -0.992 57.106 58.000 0.164 0.000 0.920 124 F CB 1.010 40.100 39.000 0.150 0.000 1.160 124 F HN 0.259 nan 8.300 nan 0.000 0.440 125 W N 4.598 125.880 121.300 -0.030 0.000 2.702 125 W HA 0.396 5.056 4.660 -0.000 0.000 0.331 125 W C -1.047 175.461 176.519 -0.018 0.000 1.049 125 W CA -0.606 56.762 57.345 0.039 0.000 1.230 125 W CB 1.345 30.807 29.460 0.002 0.000 1.408 125 W HN 0.281 nan 8.180 nan 0.000 0.492 126 D N 2.065 122.636 120.400 0.286 0.000 2.274 126 D HA 0.404 5.044 4.640 -0.000 0.000 0.239 126 D C -0.779 175.619 176.300 0.163 0.000 1.104 126 D CA -0.180 53.938 54.000 0.198 0.000 0.840 126 D CB 1.628 42.532 40.800 0.174 0.000 1.100 126 D HN -0.033 nan 8.370 nan 0.000 0.477 127 V N 2.015 121.980 119.914 0.085 0.000 2.417 127 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 127 V C 0.232 176.335 176.094 0.015 0.000 1.024 127 V CA -0.697 61.633 62.300 0.049 0.000 0.861 127 V CB 1.832 33.653 31.823 -0.003 0.000 0.985 127 V HN 0.398 nan 8.190 nan 0.000 0.436 128 S N 5.447 121.167 115.700 0.034 0.000 2.451 128 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 128 S C -0.609 174.013 174.600 0.037 0.000 1.116 128 S CA -0.480 57.741 58.200 0.035 0.000 1.093 128 S CB 1.186 64.422 63.200 0.060 0.000 1.017 128 S HN 0.498 nan 8.310 nan 0.000 0.482 129 L N 3.938 125.186 121.223 0.042 0.000 2.319 129 L HA 0.563 4.902 4.340 -0.000 0.000 0.281 129 L C 0.222 177.168 176.870 0.127 0.000 1.005 129 L CA -0.290 54.609 54.840 0.099 0.000 0.828 129 L CB 1.153 43.324 42.059 0.188 0.000 1.227 129 L HN 0.469 nan 8.230 nan 0.000 0.415 130 R N 0.696 121.269 120.500 0.121 0.000 2.873 130 R HA 0.587 4.926 4.340 -0.000 0.000 0.264 130 R C -1.064 175.317 176.300 0.135 0.000 1.026 130 R CA -1.105 55.068 56.100 0.122 0.000 1.002 130 R CB 1.678 32.031 30.300 0.089 0.000 1.174 130 R HN 0.635 nan 8.270 nan 0.000 0.488 131 D N -0.713 119.765 120.400 0.130 0.000 2.466 131 D HA 0.065 4.705 4.640 -0.000 0.000 0.262 131 D C 0.075 176.437 176.300 0.104 0.000 1.177 131 D CA -0.548 53.529 54.000 0.128 0.000 1.035 131 D CB 0.443 41.319 40.800 0.127 0.000 1.105 131 D HN 0.284 nan 8.370 nan 0.000 0.551 132 D N -0.596 119.870 120.400 0.110 0.000 2.218 132 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 132 D C 1.499 177.837 176.300 0.063 0.000 0.976 132 D CA 1.432 55.486 54.000 0.090 0.000 0.853 132 D CB -0.314 40.560 40.800 0.124 0.000 0.939 132 D HN 0.543 nan 8.370 nan 0.000 0.481 133 A N -0.521 122.339 122.820 0.066 0.000 2.278 133 A HA 0.427 4.747 4.320 -0.000 0.000 0.212 133 A C 1.799 179.412 177.584 0.049 0.000 1.213 133 A CA 0.936 53.005 52.037 0.052 0.000 0.840 133 A CB -0.218 18.814 19.000 0.052 0.000 0.866 133 A HN 0.221 nan 8.150 nan 0.000 0.489 134 G N -0.430 108.404 108.800 0.056 0.000 2.184 134 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.264 134 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.264 134 G C 0.366 175.303 174.900 0.062 0.000 0.975 134 G CA 0.319 45.451 45.100 0.052 0.000 0.642 134 G HN 0.672 nan 8.290 nan 0.000 0.536 135 R N -0.541 120.002 120.500 0.071 0.000 2.594 135 R HA 0.443 4.783 4.340 -0.000 0.000 0.272 135 R C 0.268 176.631 176.300 0.105 0.000 1.074 135 R CA -0.702 55.446 56.100 0.079 0.000 1.105 135 R CB 0.752 31.101 30.300 0.081 0.000 1.008 135 R HN 0.192 nan 8.270 nan 0.000 0.472 136 L N 3.074 124.367 121.223 0.116 0.000 2.433 136 L HA 0.054 4.393 4.340 -0.000 0.000 0.284 136 L C 0.214 177.219 176.870 0.225 0.000 1.120 136 L CA 0.272 55.211 54.840 0.166 0.000 0.879 136 L CB 0.364 42.532 42.059 0.181 0.000 1.232 136 L HN 0.754 nan 8.230 nan 0.000 0.454 137 C N 3.604 123.000 119.300 0.159 0.000 2.527 137 C HA 0.689 5.149 4.460 -0.000 0.000 0.280 137 C C 1.059 175.979 174.990 -0.117 0.000 1.353 137 C CA 0.216 59.300 59.018 0.110 0.000 1.749 137 C CB -0.905 26.936 27.740 0.168 0.000 2.088 137 C HN 0.913 nan 8.230 nan 0.000 0.508 138 A N -0.228 122.449 122.820 -0.238 0.000 2.610 138 A HA 0.707 5.026 4.320 -0.000 0.000 0.291 138 A C -1.229 176.086 177.584 -0.448 0.000 1.086 138 A CA -0.121 51.536 52.037 -0.634 0.000 0.677 138 A CB 0.849 19.404 19.000 -0.742 0.000 1.278 138 A HN 0.679 nan 8.150 nan 0.000 0.414 139 V N -1.801 117.747 119.914 -0.610 0.000 3.007 139 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 139 V C -0.320 175.561 176.094 -0.355 0.000 1.120 139 V CA -0.270 61.842 62.300 -0.313 0.000 0.980 139 V CB 1.486 33.215 31.823 -0.157 0.000 1.033 139 V HN 1.707 nan 8.190 nan 0.000 0.429 140 S N 1.604 117.181 115.700 -0.205 0.000 2.571 140 S HA 0.670 5.140 4.470 -0.000 0.000 0.284 140 S C -0.546 173.983 174.600 -0.118 0.000 1.128 140 S CA -0.328 57.755 58.200 -0.194 0.000 0.970 140 S CB 1.841 64.955 63.200 -0.144 0.000 1.039 140 S HN 1.044 nan 8.310 nan 0.000 0.485 141 S N 5.449 121.081 115.700 -0.114 0.000 2.410 141 S HA 0.485 4.954 4.470 -0.000 0.000 0.304 141 S C -0.441 173.986 174.600 -0.288 0.000 1.095 141 S CA -0.624 57.509 58.200 -0.112 0.000 1.089 141 S CB 0.417 63.700 63.200 0.139 0.000 0.968 141 S HN 0.701 nan 8.310 nan 0.000 0.480 142 M N 2.910 122.237 119.600 -0.456 0.000 2.149 142 M HA 0.337 4.817 4.480 -0.000 0.000 0.342 142 M C 0.049 176.041 176.300 -0.513 0.000 1.068 142 M CA -0.336 54.764 55.300 -0.332 0.000 0.991 142 M CB 1.188 33.714 32.600 -0.123 0.000 1.596 142 M HN 0.478 nan 8.290 nan 0.000 0.439 143 S N 4.771 120.305 115.700 -0.276 0.000 2.438 143 S HA 0.652 5.122 4.470 -0.000 0.000 0.316 143 S C -0.603 174.049 174.600 0.087 0.000 1.084 143 S CA -0.692 57.477 58.200 -0.051 0.000 1.107 143 S CB 0.353 63.636 63.200 0.139 0.000 0.981 143 S HN 0.497 nan 8.310 nan 0.000 0.466 144 I N 4.397 125.081 120.570 0.191 0.000 2.330 144 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 144 I C 0.727 176.933 176.117 0.149 0.000 1.001 144 I CA -0.879 60.513 61.300 0.154 0.000 1.193 144 I CB 0.486 38.591 38.000 0.176 0.000 1.345 144 I HN 0.686 nan 8.210 nan 0.000 0.461 145 A N 6.698 129.572 122.820 0.089 0.000 2.425 145 A HA 0.557 4.876 4.320 -0.000 0.000 0.249 145 A C -0.145 177.451 177.584 0.021 0.000 1.084 145 A CA -0.229 51.853 52.037 0.076 0.000 0.781 145 A CB 0.562 19.598 19.000 0.060 0.000 1.019 145 A HN 0.499 nan 8.150 nan 0.000 0.490 146 V N 4.545 124.471 119.914 0.021 0.000 2.487 146 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 146 V C -0.152 175.939 176.094 -0.004 0.000 1.028 146 V CA -0.636 61.638 62.300 -0.043 0.000 0.860 146 V CB 1.390 33.160 31.823 -0.087 0.000 0.991 146 V HN 1.027 nan 8.190 nan 0.000 0.427 147 R N 4.365 124.854 120.500 -0.018 0.000 2.817 147 R HA 0.586 4.926 4.340 -0.000 0.000 0.268 147 R C -3.093 173.197 176.300 -0.018 0.000 1.027 147 R CA -2.112 53.986 56.100 -0.004 0.000 0.928 147 R CB 2.299 32.602 30.300 0.004 0.000 1.228 147 R HN 0.297 nan 8.270 nan 0.000 0.469 148 P HA 0.307 nan 4.420 nan 0.000 0.285 148 P C -0.545 176.740 177.300 -0.025 0.000 1.259 148 P CA -0.525 62.561 63.100 -0.024 0.000 0.794 148 P CB 0.639 32.330 31.700 -0.015 0.000 0.940 149 R N 2.477 122.953 120.500 -0.041 0.000 2.694 149 R HA 0.285 4.625 4.340 -0.000 0.000 0.268 149 R C 0.783 177.071 176.300 -0.021 0.000 1.061 149 R CA -0.209 55.872 56.100 -0.032 0.000 1.133 149 R CB 0.337 30.606 30.300 -0.051 0.000 1.020 149 R HN 0.475 nan 8.270 nan 0.000 0.475 150 R N 0.000 120.494 120.500 -0.010 0.000 2.786 150 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 150 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 150 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 150 R HN 0.000 nan 8.270 nan 0.000 0.535