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 3h6s_1_G DATA FIRST_RESID 1 DATA SEQUENCE MASLEDGTYR LRAVTTSNPD PGVGGEYATV EGARQPVKAE PSTPPFFERQ DATA SEQUENCE IWQVTRNSDG QSTIKYQGLN APFEYGFSYD QXEQNAPVXA GDPKEYILQL DATA SEQUENCE VPSTTDVYII RAPIQRVGVD VEVGVQGNNL VYKFFPVDGS GGDRPAWRFT DATA SEQUENCE RE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 0.382 123.233 122.820 0.051 0.000 6.219 2 A HA -0.008 4.312 4.320 -0.000 0.000 0.263 2 A C -0.399 177.242 177.584 0.096 0.000 2.100 2 A CA 0.583 52.662 52.037 0.070 0.000 0.709 2 A CB -1.680 17.358 19.000 0.063 0.000 1.081 2 A HN 1.077 nan 8.150 nan 0.000 0.372 3 S N -1.692 114.074 115.700 0.111 0.000 2.562 3 S HA 0.564 5.034 4.470 -0.000 0.000 0.274 3 S C -1.159 173.444 174.600 0.006 0.000 1.160 3 S CA -0.561 57.659 58.200 0.033 0.000 0.933 3 S CB 1.135 64.344 63.200 0.015 0.000 1.100 3 S HN 1.056 nan 8.310 nan 0.000 0.468 4 L N 2.332 123.468 121.223 -0.146 0.000 2.325 4 L HA 0.558 4.898 4.340 -0.000 0.000 0.279 4 L C 0.535 177.389 176.870 -0.027 0.000 1.054 4 L CA -0.287 54.464 54.840 -0.149 0.000 0.804 4 L CB 0.615 42.377 42.059 -0.495 0.000 1.200 4 L HN 0.667 nan 8.230 nan 0.000 0.436 5 E N 1.120 121.377 120.200 0.095 0.000 2.289 5 E HA 0.117 4.467 4.350 -0.000 0.000 0.278 5 E C -0.838 175.852 176.600 0.149 0.000 1.032 5 E CA -0.769 55.689 56.400 0.096 0.000 0.854 5 E CB 0.665 30.421 29.700 0.094 0.000 1.046 5 E HN 0.491 nan 8.360 nan 0.000 0.409 6 D N 2.315 122.767 120.400 0.086 0.000 2.515 6 D HA 0.281 4.921 4.640 -0.000 0.000 0.232 6 D C 0.284 176.656 176.300 0.120 0.000 1.157 6 D CA 1.527 55.586 54.000 0.098 0.000 0.871 6 D CB 0.991 41.820 40.800 0.047 0.000 1.200 6 D HN 0.680 nan 8.370 nan 0.000 0.466 7 G N -0.161 108.726 108.800 0.145 0.000 2.359 7 G HA2 0.380 4.340 3.960 -0.000 0.000 0.293 7 G HA3 0.380 4.340 3.960 -0.000 0.000 0.293 7 G C -0.959 173.953 174.900 0.019 0.000 1.300 7 G CA -0.292 44.818 45.100 0.017 0.000 0.888 7 G HN 0.598 nan 8.290 nan 0.000 0.541 8 T N -1.860 112.589 114.554 -0.175 0.000 2.895 8 T HA 0.822 5.172 4.350 -0.000 0.000 0.283 8 T C -0.885 173.618 174.700 -0.328 0.000 1.014 8 T CA -0.514 61.537 62.100 -0.081 0.000 1.037 8 T CB 1.938 70.759 68.868 -0.077 0.000 1.006 8 T HN 0.738 nan 8.240 nan 0.000 0.468 9 Y N -0.666 119.706 120.300 0.120 0.000 2.644 9 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 9 Y C 0.288 176.292 175.900 0.174 0.000 1.119 9 Y CA -1.427 56.765 58.100 0.153 0.000 1.060 9 Y CB 2.113 40.700 38.460 0.213 0.000 1.294 9 Y HN 0.540 nan 8.280 nan 0.000 0.472 10 R N 1.015 121.733 120.500 0.365 0.000 2.670 10 R HA 0.705 5.045 4.340 -0.000 0.000 0.289 10 R C -1.957 174.519 176.300 0.294 0.000 0.965 10 R CA -1.107 55.192 56.100 0.332 0.000 0.899 10 R CB 1.937 32.371 30.300 0.223 0.000 1.173 10 R HN 0.358 nan 8.270 nan 0.000 0.456 11 L N 2.566 123.948 121.223 0.265 0.000 2.343 11 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 11 L C -0.162 176.878 176.870 0.283 0.000 0.996 11 L CA -0.198 54.652 54.840 0.016 0.000 0.831 11 L CB 1.470 43.259 42.059 -0.450 0.000 1.232 11 L HN 0.397 nan 8.230 nan 0.000 0.413 12 R N 2.724 123.295 120.500 0.118 0.000 2.338 12 R HA 0.794 5.134 4.340 -0.000 0.000 0.317 12 R C -0.522 175.592 176.300 -0.310 0.000 0.968 12 R CA -0.637 55.267 56.100 -0.328 0.000 0.849 12 R CB 1.446 31.409 30.300 -0.561 0.000 1.128 12 R HN 0.728 nan 8.270 nan 0.000 0.448 13 A N 4.128 126.600 122.820 -0.581 0.000 2.451 13 A HA 0.396 4.716 4.320 -0.000 0.000 0.266 13 A C -0.366 176.808 177.584 -0.683 0.000 1.119 13 A CA -0.199 51.159 52.037 -1.131 0.000 0.786 13 A CB 0.568 19.049 19.000 -0.866 0.000 1.061 13 A HN 0.539 nan 8.150 nan 0.000 0.503 14 V N 1.687 121.182 119.914 -0.699 0.000 3.087 14 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 14 V C 0.264 176.139 176.094 -0.366 0.000 1.333 14 V CA -0.229 61.831 62.300 -0.399 0.000 1.054 14 V CB 2.422 34.075 31.823 -0.282 0.000 1.123 14 V HN 0.980 nan 8.190 nan 0.000 0.473 15 T N -0.981 113.432 114.554 -0.234 0.000 2.821 15 T HA 0.276 4.626 4.350 -0.000 0.000 0.306 15 T C 0.444 175.062 174.700 -0.137 0.000 1.313 15 T CA 0.356 62.346 62.100 -0.182 0.000 1.012 15 T CB 1.835 70.614 68.868 -0.148 0.000 1.298 15 T HN 0.717 nan 8.240 nan 0.000 0.502 16 T N 0.704 115.184 114.554 -0.122 0.000 2.857 16 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 16 T C 1.908 176.557 174.700 -0.086 0.000 1.048 16 T CA 1.677 63.715 62.100 -0.104 0.000 1.139 16 T CB -0.192 68.606 68.868 -0.117 0.000 0.874 16 T HN 0.451 nan 8.240 nan 0.000 0.455 17 S N 1.218 116.870 115.700 -0.080 0.000 2.481 17 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 17 S C 0.962 175.525 174.600 -0.062 0.000 0.996 17 S CA 0.369 58.531 58.200 -0.063 0.000 0.942 17 S CB -0.006 63.161 63.200 -0.055 0.000 0.768 17 S HN 0.339 nan 8.310 nan 0.000 0.520 18 N N 0.280 118.935 118.700 -0.075 0.000 2.700 18 N HA 0.205 4.945 4.740 -0.000 0.000 0.242 18 N C -2.547 172.913 175.510 -0.085 0.000 1.541 18 N CA -1.457 51.550 53.050 -0.071 0.000 0.764 18 N CB 1.028 39.473 38.487 -0.070 0.000 1.319 18 N HN -0.023 nan 8.380 nan 0.000 0.518 19 P HA -0.010 nan 4.420 nan 0.000 0.225 19 P C -0.394 176.871 177.300 -0.059 0.000 1.148 19 P CA 1.099 64.155 63.100 -0.075 0.000 0.779 19 P CB 0.494 32.155 31.700 -0.064 0.000 0.780 20 D N -0.846 119.525 120.400 -0.049 0.000 2.381 20 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 20 D C -2.092 174.188 176.300 -0.034 0.000 1.297 20 D CA -1.755 52.225 54.000 -0.033 0.000 0.931 20 D CB 0.601 41.394 40.800 -0.012 0.000 1.334 20 D HN -0.164 nan 8.370 nan 0.000 0.535 21 P HA 0.228 nan 4.420 nan 0.000 0.230 21 P C 0.571 177.858 177.300 -0.021 0.000 1.158 21 P CA 0.719 63.794 63.100 -0.042 0.000 0.769 21 P CB 0.326 31.988 31.700 -0.064 0.000 0.807 22 G N -1.057 107.739 108.800 -0.008 0.000 2.378 22 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.198 22 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.198 22 G C -0.401 174.516 174.900 0.028 0.000 1.223 22 G CA -0.445 44.661 45.100 0.010 0.000 1.088 22 G HN 0.268 nan 8.290 nan 0.000 0.530 23 V N -0.254 119.682 119.914 0.038 0.000 3.185 23 V HA 0.756 4.876 4.120 -0.000 0.000 0.305 23 V C 1.731 177.867 176.094 0.070 0.000 1.090 23 V CA 1.234 63.570 62.300 0.061 0.000 1.107 23 V CB 0.607 32.464 31.823 0.057 0.000 1.061 23 V HN 3.082 nan 8.190 nan 0.000 0.480 24 G N 1.291 110.159 108.800 0.113 0.000 2.509 24 G HA2 0.362 4.321 3.960 -0.000 0.000 0.259 24 G HA3 0.362 4.321 3.960 -0.000 0.000 0.259 24 G C 1.032 176.018 174.900 0.143 0.000 1.169 24 G CA 0.306 45.487 45.100 0.134 0.000 0.953 24 G HN 3.215 nan 8.290 nan 0.000 0.563 25 G N -1.452 107.393 108.800 0.075 0.000 2.685 25 G HA2 0.382 4.342 3.960 -0.000 0.000 0.387 25 G HA3 0.382 4.342 3.960 -0.000 0.000 0.387 25 G C -0.553 174.355 174.900 0.013 0.000 1.324 25 G CA 0.830 45.916 45.100 -0.022 0.000 0.878 25 G HN 1.460 nan 8.290 nan 0.000 0.527 26 E N -1.116 118.990 120.200 -0.158 0.000 2.312 26 E HA 0.708 5.058 4.350 -0.000 0.000 0.267 26 E C -1.240 175.252 176.600 -0.179 0.000 0.894 26 E CA -0.656 55.712 56.400 -0.052 0.000 0.773 26 E CB 1.930 31.604 29.700 -0.043 0.000 1.241 26 E HN 0.505 nan 8.360 nan 0.000 0.432 27 Y N -0.296 120.069 120.300 0.109 0.000 2.545 27 Y HA 0.524 5.074 4.550 -0.000 0.000 0.348 27 Y C -0.151 175.890 175.900 0.235 0.000 1.002 27 Y CA -1.415 56.810 58.100 0.208 0.000 1.039 27 Y CB 1.807 40.376 38.460 0.182 0.000 1.271 27 Y HN 0.569 nan 8.280 nan 0.000 0.467 28 A N 1.611 124.683 122.820 0.419 0.000 2.515 28 A HA 0.476 4.796 4.320 -0.000 0.000 0.263 28 A C -0.416 177.507 177.584 0.566 0.000 1.096 28 A CA 0.284 52.477 52.037 0.261 0.000 0.769 28 A CB -0.593 18.286 19.000 -0.201 0.000 1.040 28 A HN 0.629 nan 8.150 nan 0.000 0.505 29 T N 2.562 117.360 114.554 0.408 0.000 2.879 29 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 29 T C -0.346 174.485 174.700 0.217 0.000 0.993 29 T CA -0.481 61.803 62.100 0.306 0.000 0.975 29 T CB 1.438 70.404 68.868 0.162 0.000 0.981 29 T HN 0.513 nan 8.240 nan 0.000 0.439 30 V N 2.992 122.922 119.914 0.026 0.000 2.614 30 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 30 V C 0.591 176.616 176.094 -0.114 0.000 1.049 30 V CA 0.272 62.485 62.300 -0.146 0.000 1.038 30 V CB 1.066 32.423 31.823 -0.778 0.000 0.980 30 V HN 0.903 nan 8.190 nan 0.000 0.481 31 E N 4.197 124.362 120.200 -0.059 0.000 2.869 31 E HA 0.380 4.730 4.350 -0.000 0.000 0.207 31 E C 0.262 176.825 176.600 -0.062 0.000 0.986 31 E CA 0.479 56.861 56.400 -0.030 0.000 1.131 31 E CB 0.787 30.492 29.700 0.010 0.000 1.098 31 E HN 1.025 nan 8.360 nan 0.000 0.459 32 G N 0.927 109.661 108.800 -0.110 0.000 2.697 32 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 32 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 32 G C -0.144 174.545 174.900 -0.352 0.000 1.179 32 G CA -0.627 44.383 45.100 -0.149 0.000 0.765 32 G HN 0.291 nan 8.290 nan 0.000 0.649 33 A N 2.096 124.549 122.820 -0.612 0.000 2.566 33 A HA 0.538 4.858 4.320 -0.000 0.000 0.245 33 A C 1.701 179.087 177.584 -0.329 0.000 1.056 33 A CA 1.585 53.067 52.037 -0.925 0.000 0.757 33 A CB -0.208 18.345 19.000 -0.745 0.000 0.979 33 A HN 2.016 nan 8.150 nan 0.000 0.508 34 R N -0.415 119.946 120.500 -0.233 0.000 3.951 34 R HA -0.139 4.201 4.340 -0.000 0.000 0.352 34 R C -0.474 175.800 176.300 -0.043 0.000 1.178 34 R CA 1.172 57.246 56.100 -0.044 0.000 0.949 34 R CB -1.669 28.651 30.300 0.033 0.000 1.452 34 R HN 0.852 nan 8.270 nan 0.000 0.540 35 Q N 0.182 119.934 119.800 -0.080 0.000 2.241 35 Q HA 0.494 4.834 4.340 -0.000 0.000 0.262 35 Q C -2.296 173.687 176.000 -0.028 0.000 1.014 35 Q CA -2.574 53.203 55.803 -0.042 0.000 0.885 35 Q CB 0.712 29.419 28.738 -0.050 0.000 1.311 35 Q HN -0.132 nan 8.270 nan 0.000 0.461 36 P HA 0.030 nan 4.420 nan 0.000 0.266 36 P C -0.590 176.688 177.300 -0.038 0.000 1.195 36 P CA -0.030 63.055 63.100 -0.026 0.000 0.768 36 P CB 0.471 32.160 31.700 -0.019 0.000 0.838 37 V N 4.711 124.577 119.914 -0.080 0.000 2.583 37 V HA 0.160 4.280 4.120 -0.000 0.000 0.287 37 V C 0.715 176.763 176.094 -0.076 0.000 1.051 37 V CA -0.038 62.220 62.300 -0.070 0.000 1.010 37 V CB 0.607 32.298 31.823 -0.219 0.000 0.988 37 V HN 0.460 nan 8.190 nan 0.000 0.478 38 K N 2.935 123.330 120.400 -0.008 0.000 2.185 38 K HA 0.797 5.117 4.320 -0.000 0.000 0.240 38 K C -0.348 176.266 176.600 0.025 0.000 0.983 38 K CA -0.624 55.659 56.287 -0.008 0.000 0.873 38 K CB 2.027 34.520 32.500 -0.012 0.000 1.118 38 K HN 0.673 nan 8.250 nan 0.000 0.441 39 A N 1.581 124.408 122.820 0.011 0.000 2.273 39 A HA 0.511 4.831 4.320 -0.000 0.000 0.315 39 A C -0.773 176.775 177.584 -0.061 0.000 1.256 39 A CA -0.373 51.697 52.037 0.054 0.000 0.851 39 A CB 0.287 19.322 19.000 0.058 0.000 1.172 39 A HN 0.704 nan 8.150 nan 0.000 0.508 40 E N 2.641 122.797 120.200 -0.072 0.000 2.383 40 E HA 0.509 4.859 4.350 -0.000 0.000 0.275 40 E C -2.786 173.755 176.600 -0.098 0.000 0.918 40 E CA -1.984 54.223 56.400 -0.321 0.000 0.764 40 E CB 3.079 32.276 29.700 -0.838 0.000 1.252 40 E HN 0.480 nan 8.360 nan 0.000 0.449 41 P HA -0.043 nan 4.420 nan 0.000 0.270 41 P C -0.288 177.162 177.300 0.250 0.000 1.223 41 P CA -0.156 63.038 63.100 0.156 0.000 0.785 41 P CB 0.925 32.706 31.700 0.135 0.000 0.923 42 S N 0.806 116.656 115.700 0.249 0.000 4.183 42 S HA 0.206 4.676 4.470 -0.000 0.000 0.195 42 S C 0.316 175.046 174.600 0.217 0.000 1.421 42 S CA -0.281 58.013 58.200 0.156 0.000 0.920 42 S CB -1.698 61.448 63.200 -0.089 0.000 1.525 42 S HN 0.623 nan 8.310 nan 0.000 0.447 43 T N 0.627 115.365 114.554 0.306 0.000 2.907 43 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 43 T C -2.231 172.575 174.700 0.178 0.000 1.066 43 T CA -1.904 60.325 62.100 0.214 0.000 1.012 43 T CB 1.091 70.107 68.868 0.247 0.000 1.184 43 T HN -0.069 nan 8.240 nan 0.000 0.522 44 P HA -0.058 nan 4.420 nan 0.000 0.217 44 P C -1.484 175.773 177.300 -0.072 0.000 1.162 44 P CA 1.645 64.736 63.100 -0.015 0.000 0.901 44 P CB -1.246 30.421 31.700 -0.054 0.000 0.793 45 P HA -0.076 nan 4.420 nan 0.000 0.228 45 P C 0.542 177.477 177.300 -0.609 0.000 1.151 45 P CA 1.276 64.041 63.100 -0.558 0.000 0.770 45 P CB -0.370 30.723 31.700 -1.011 0.000 0.786 46 F N -4.834 115.174 119.950 0.097 0.000 2.819 46 F HA 0.261 4.788 4.527 -0.000 0.000 0.325 46 F C 1.783 177.650 175.800 0.111 0.000 1.041 46 F CA -0.559 57.497 58.000 0.093 0.000 1.184 46 F CB -0.642 38.419 39.000 0.101 0.000 1.019 46 F HN -0.248 nan 8.300 nan 0.000 0.590 47 F N 2.486 122.521 119.950 0.141 0.000 2.115 47 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 47 F C 2.002 177.828 175.800 0.043 0.000 1.092 47 F CA 2.079 60.118 58.000 0.065 0.000 1.245 47 F CB -0.183 38.827 39.000 0.018 0.000 0.995 47 F HN -0.027 nan 8.300 nan 0.000 0.481 48 E N -0.393 119.862 120.200 0.092 0.000 2.333 48 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 48 E C 1.403 177.991 176.600 -0.020 0.000 1.007 48 E CA 0.693 57.091 56.400 -0.002 0.000 0.845 48 E CB -0.134 29.606 29.700 0.067 0.000 0.766 48 E HN 0.468 nan 8.360 nan 0.000 0.507 49 R N 0.328 120.819 120.500 -0.015 0.000 2.552 49 R HA 0.144 4.484 4.340 -0.000 0.000 0.314 49 R C 0.523 176.740 176.300 -0.138 0.000 1.041 49 R CA 0.069 56.128 56.100 -0.069 0.000 1.076 49 R CB 0.472 30.709 30.300 -0.105 0.000 1.290 49 R HN 0.127 nan 8.270 nan 0.000 0.563 50 Q N 0.253 119.975 119.800 -0.131 0.000 2.135 50 Q HA 0.253 4.593 4.340 -0.000 0.000 0.231 50 Q C -0.533 175.431 176.000 -0.060 0.000 0.817 50 Q CA -0.124 55.668 55.803 -0.018 0.000 1.073 50 Q CB 1.191 29.949 28.738 0.034 0.000 1.176 50 Q HN 0.070 nan 8.270 nan 0.000 0.478 51 I N 0.724 121.127 120.570 -0.278 0.000 2.354 51 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 51 I C -0.772 175.141 176.117 -0.341 0.000 0.989 51 I CA -0.709 60.478 61.300 -0.188 0.000 1.188 51 I CB 0.473 38.342 38.000 -0.218 0.000 1.342 51 I HN 0.120 nan 8.210 nan 0.000 0.457 52 W N 4.459 125.778 121.300 0.033 0.000 2.736 52 W HA 0.533 5.193 4.660 0.000 0.000 0.335 52 W C 0.113 176.657 176.519 0.041 0.000 1.059 52 W CA -0.772 56.588 57.345 0.024 0.000 1.226 52 W CB 1.091 30.527 29.460 -0.041 0.000 1.416 52 W HN 0.337 nan 8.180 nan 0.000 0.505 53 Q N 1.484 121.404 119.800 0.201 0.000 2.256 53 Q HA 0.417 4.757 4.340 -0.000 0.000 0.254 53 Q C -0.414 175.695 176.000 0.181 0.000 0.916 53 Q CA 0.015 55.905 55.803 0.145 0.000 0.932 53 Q CB 1.834 30.597 28.738 0.042 0.000 1.207 53 Q HN 0.494 nan 8.270 nan 0.000 0.426 54 V N 2.049 122.089 119.914 0.209 0.000 2.502 54 V HA 0.141 4.261 4.120 -0.000 0.000 0.234 54 V C -0.311 175.817 176.094 0.056 0.000 1.072 54 V CA 0.977 63.349 62.300 0.121 0.000 1.094 54 V CB -0.410 31.457 31.823 0.075 0.000 0.761 54 V HN 1.065 nan 8.190 nan 0.000 0.489 55 T N 1.563 116.151 114.554 0.057 0.000 0.709 55 T HA -0.176 4.174 4.350 -0.000 0.000 0.756 55 T C -0.339 174.361 174.700 -0.001 0.000 0.989 55 T CA 0.090 62.206 62.100 0.026 0.000 3.990 55 T CB -0.694 68.193 68.868 0.033 0.000 2.255 55 T HN 0.457 nan 8.240 nan 0.000 0.391 56 R N 2.584 123.079 120.500 -0.009 0.000 2.407 56 R HA 0.404 4.744 4.340 -0.000 0.000 0.303 56 R C 0.349 176.646 176.300 -0.006 0.000 0.981 56 R CA -0.675 55.413 56.100 -0.020 0.000 0.905 56 R CB 0.961 31.241 30.300 -0.033 0.000 1.099 56 R HN 0.726 nan 8.270 nan 0.000 0.459 57 N N -0.235 118.463 118.700 -0.004 0.000 2.476 57 N HA 0.048 4.788 4.740 -0.000 0.000 0.276 57 N C 0.564 176.073 175.510 -0.001 0.000 1.204 57 N CA -0.516 52.535 53.050 0.001 0.000 0.974 57 N CB 1.378 39.868 38.487 0.005 0.000 1.204 57 N HN 0.364 nan 8.380 nan 0.000 0.543 58 S N -0.268 115.432 115.700 0.000 0.000 2.462 58 S HA -0.126 4.344 4.470 -0.000 0.000 0.243 58 S C -0.064 174.535 174.600 -0.001 0.000 1.003 58 S CA 1.358 59.558 58.200 -0.000 0.000 0.970 58 S CB -0.508 62.692 63.200 0.001 0.000 0.762 58 S HN 0.497 nan 8.310 nan 0.000 0.510 59 D N -0.653 119.746 120.400 -0.002 0.000 2.398 59 D HA 0.397 5.037 4.640 -0.000 0.000 0.264 59 D C 1.362 177.659 176.300 -0.004 0.000 1.263 59 D CA 0.293 54.291 54.000 -0.002 0.000 1.037 59 D CB -0.010 40.788 40.800 -0.002 0.000 1.101 59 D HN 0.105 nan 8.370 nan 0.000 0.551 60 G N -1.569 107.229 108.800 -0.004 0.000 3.141 60 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 60 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 60 G C 0.034 174.927 174.900 -0.011 0.000 1.170 60 G CA -0.080 45.016 45.100 -0.008 0.000 0.769 60 G HN 0.222 nan 8.290 nan 0.000 0.546 61 Q N 0.259 120.056 119.800 -0.004 0.000 2.260 61 Q HA 0.572 4.912 4.340 -0.000 0.000 0.242 61 Q C -0.627 175.373 176.000 0.001 0.000 0.932 61 Q CA -0.193 55.611 55.803 0.003 0.000 0.891 61 Q CB 1.632 30.375 28.738 0.008 0.000 1.222 61 Q HN 0.143 nan 8.270 nan 0.000 0.453 62 S N 0.492 116.202 115.700 0.016 0.000 2.542 62 S HA 0.537 5.007 4.470 -0.000 0.000 0.293 62 S C -0.415 174.233 174.600 0.080 0.000 1.089 62 S CA -0.953 57.254 58.200 0.012 0.000 0.961 62 S CB 1.725 64.887 63.200 -0.063 0.000 1.062 62 S HN 0.693 nan 8.310 nan 0.000 0.483 63 T N -0.838 113.757 114.554 0.068 0.000 2.944 63 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 63 T C -0.403 174.327 174.700 0.050 0.000 1.010 63 T CA -0.744 61.427 62.100 0.118 0.000 1.025 63 T CB 0.327 69.258 68.868 0.104 0.000 1.079 63 T HN 0.504 nan 8.240 nan 0.000 0.516 64 I N 1.533 122.116 120.570 0.021 0.000 2.503 64 I HA 0.359 4.529 4.170 -0.000 0.000 0.282 64 I C -0.334 175.867 176.117 0.139 0.000 1.059 64 I CA -0.791 60.431 61.300 -0.129 0.000 1.081 64 I CB 1.567 39.069 38.000 -0.830 0.000 1.210 64 I HN 0.570 nan 8.210 nan 0.000 0.450 65 K N 4.596 125.158 120.400 0.269 0.000 2.267 65 K HA 0.494 4.814 4.320 -0.000 0.000 0.246 65 K C -1.218 175.563 176.600 0.302 0.000 0.954 65 K CA -0.995 55.481 56.287 0.314 0.000 0.824 65 K CB 2.587 35.160 32.500 0.122 0.000 1.167 65 K HN 0.267 nan 8.250 nan 0.000 0.431 66 Y N 1.298 121.557 120.300 -0.069 0.000 2.320 66 Y HA 0.075 4.624 4.550 -0.000 0.000 0.324 66 Y C 0.491 176.138 175.900 -0.422 0.000 1.190 66 Y CA 0.237 58.049 58.100 -0.480 0.000 1.215 66 Y CB 1.321 39.376 38.460 -0.676 0.000 1.221 66 Y HN 0.629 nan 8.280 nan 0.000 0.486 67 Q N 2.866 121.906 119.800 -1.268 0.000 2.157 67 Q HA 0.219 4.559 4.340 -0.000 0.000 0.235 67 Q C 0.650 176.083 176.000 -0.945 0.000 0.803 67 Q CA 0.146 55.424 55.803 -0.875 0.000 0.967 67 Q CB 0.959 29.416 28.738 -0.468 0.000 1.150 67 Q HN 1.035 nan 8.270 nan 0.000 0.482 68 G N 2.788 110.661 108.800 -1.545 0.000 2.924 68 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.327 68 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.327 68 G C 0.722 175.435 174.900 -0.311 0.000 0.238 68 G CA 0.772 45.437 45.100 -0.726 0.000 1.219 68 G HN 0.440 nan 8.290 nan 0.000 0.261 69 L N 0.894 121.979 121.223 -0.230 0.000 3.504 69 L HA -0.476 3.864 4.340 -0.000 0.000 0.054 69 L C 2.400 179.200 176.870 -0.117 0.000 4.310 69 L CA 2.701 57.460 54.840 -0.135 0.000 0.731 69 L CB -0.879 41.136 42.059 -0.073 0.000 3.468 69 L HN 0.641 nan 8.230 nan 0.000 0.685 70 N N -0.149 118.505 118.700 -0.077 0.000 2.244 70 N HA 0.284 5.024 4.740 -0.000 0.000 0.189 70 N C 0.311 175.787 175.510 -0.057 0.000 1.047 70 N CA 1.101 54.122 53.050 -0.049 0.000 0.870 70 N CB -0.324 38.157 38.487 -0.010 0.000 1.041 70 N HN 0.744 nan 8.380 nan 0.000 0.448 71 A N 0.855 123.658 122.820 -0.029 0.000 2.277 71 A HA -0.097 4.223 4.320 -0.000 0.000 0.627 71 A C -1.228 176.380 177.584 0.040 0.000 0.242 71 A CA 0.237 52.264 52.037 -0.017 0.000 0.209 71 A CB -1.029 17.848 19.000 -0.206 0.000 3.637 71 A HN 0.373 nan 8.150 nan 0.000 0.501 72 P HA -0.034 nan 4.420 nan 0.000 0.218 72 P C 0.597 178.098 177.300 0.336 0.000 1.148 72 P CA 2.460 65.693 63.100 0.221 0.000 0.822 72 P CB -0.150 31.721 31.700 0.286 0.000 0.784 73 F N -3.456 116.598 119.950 0.174 0.000 3.145 73 F HA 0.432 4.959 4.527 -0.000 0.000 0.358 73 F C -0.350 175.511 175.800 0.102 0.000 1.216 73 F CA -0.769 57.312 58.000 0.135 0.000 0.984 73 F CB -0.359 38.731 39.000 0.151 0.000 1.479 73 F HN -0.222 nan 8.300 nan 0.000 0.506 74 E N 2.269 122.369 120.200 -0.167 0.000 4.675 74 E HA -0.228 4.122 4.350 -0.000 0.000 0.163 74 E C -1.719 174.829 176.600 -0.086 0.000 1.720 74 E CA 0.987 57.255 56.400 -0.220 0.000 1.052 74 E CB -1.172 28.509 29.700 -0.031 0.000 1.047 74 E HN 0.770 nan 8.360 nan 0.000 0.344 75 Y N 1.350 121.550 120.300 -0.167 0.000 2.630 75 Y HA 0.938 5.488 4.550 -0.000 0.000 0.337 75 Y C 0.826 176.823 175.900 0.163 0.000 1.051 75 Y CA -0.318 57.754 58.100 -0.048 0.000 1.121 75 Y CB 1.457 39.700 38.460 -0.361 0.000 1.299 75 Y HN 0.364 nan 8.280 nan 0.000 0.498 76 G N -0.346 108.751 108.800 0.495 0.000 2.578 76 G HA2 0.349 4.309 3.960 -0.000 0.000 0.302 76 G HA3 0.349 4.309 3.960 -0.000 0.000 0.302 76 G C -1.922 173.343 174.900 0.610 0.000 1.243 76 G CA -1.303 44.156 45.100 0.599 0.000 0.843 76 G HN 0.639 nan 8.290 nan 0.000 0.486 77 F N 1.405 121.505 119.950 0.250 0.000 2.578 77 F HA 0.457 4.984 4.527 -0.000 0.000 0.376 77 F C 1.068 177.077 175.800 0.348 0.000 1.085 77 F CA 0.917 59.008 58.000 0.152 0.000 1.260 77 F CB 1.177 40.085 39.000 -0.154 0.000 1.095 77 F HN 0.466 nan 8.300 nan 0.000 0.573 78 S N 3.803 119.778 115.700 0.458 0.000 2.643 78 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 78 S C -1.851 172.956 174.600 0.344 0.000 1.166 78 S CA -0.634 57.734 58.200 0.279 0.000 0.815 78 S CB 1.518 64.810 63.200 0.152 0.000 1.139 78 S HN 0.541 nan 8.310 nan 0.000 0.472 79 Y N -0.017 120.424 120.300 0.235 0.000 2.480 79 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 79 Y C -0.104 175.833 175.900 0.062 0.000 1.127 79 Y CA -0.863 57.328 58.100 0.152 0.000 1.037 79 Y CB 0.641 39.057 38.460 -0.074 0.000 1.320 79 Y HN 0.553 nan 8.280 nan 0.000 0.446 80 D N 0.586 121.100 120.400 0.190 0.000 2.458 80 D HA 0.038 4.678 4.640 -0.000 0.000 0.252 80 D C 0.340 176.772 176.300 0.220 0.000 1.221 80 D CA 1.224 55.308 54.000 0.139 0.000 0.985 80 D CB 0.435 41.283 40.800 0.081 0.000 1.050 80 D HN 0.605 nan 8.370 nan 0.000 0.411 84 Q N 1.460 120.834 119.800 -0.711 0.000 2.269 84 Q HA 0.050 4.390 4.340 -0.000 0.000 0.300 84 Q C -0.219 175.716 176.000 -0.110 0.000 1.070 84 Q CA 1.642 57.180 55.803 -0.442 0.000 0.957 84 Q CB -0.109 28.321 28.738 -0.513 0.000 1.131 84 Q HN 0.612 nan 8.270 nan 0.000 0.377 85 N N 0.756 119.474 118.700 0.030 0.000 2.863 85 N HA -0.220 4.520 4.740 -0.000 0.000 0.245 85 N C -0.908 174.646 175.510 0.074 0.000 1.001 85 N CA 1.079 54.153 53.050 0.039 0.000 0.901 85 N CB -1.771 36.708 38.487 -0.013 0.000 1.124 85 N HN 0.757 nan 8.380 nan 0.000 0.582 86 A N 0.873 123.779 122.820 0.143 0.000 2.507 86 A HA 0.376 4.696 4.320 -0.000 0.000 0.235 86 A C -1.826 175.884 177.584 0.210 0.000 1.070 86 A CA -0.276 51.873 52.037 0.185 0.000 0.768 86 A CB 0.139 19.296 19.000 0.261 0.000 1.011 86 A HN 0.105 nan 8.150 nan 0.000 0.502 87 P HA 0.337 nan 4.420 nan 0.000 0.288 87 P C -0.157 177.197 177.300 0.089 0.000 1.267 87 P CA -0.321 62.816 63.100 0.062 0.000 0.815 87 P CB 1.141 32.862 31.700 0.035 0.000 0.989 91 G N -0.419 108.526 108.800 0.241 0.000 3.008 91 G HA2 0.530 4.490 3.960 -0.000 0.000 0.181 91 G HA3 0.530 4.490 3.960 -0.000 0.000 0.181 91 G C -0.463 174.676 174.900 0.399 0.000 1.309 91 G CA -0.066 45.214 45.100 0.301 0.000 1.009 91 G HN 0.490 nan 8.290 nan 0.000 0.584 92 D N 0.818 121.412 120.400 0.323 0.000 2.434 92 D HA 0.277 4.917 4.640 -0.000 0.000 0.252 92 D C -2.130 174.281 176.300 0.186 0.000 1.185 92 D CA -0.837 53.326 54.000 0.272 0.000 0.886 92 D CB 0.622 41.504 40.800 0.137 0.000 1.148 92 D HN -0.086 nan 8.370 nan 0.000 0.483 93 P HA -0.067 nan 4.420 nan 0.000 0.255 93 P C -0.569 176.790 177.300 0.097 0.000 1.173 93 P CA 0.282 63.501 63.100 0.200 0.000 0.780 93 P CB 0.339 32.152 31.700 0.188 0.000 0.758 94 K N 2.840 123.284 120.400 0.072 0.000 2.127 94 K HA 0.319 4.639 4.320 -0.000 0.000 0.240 94 K C 0.548 177.074 176.600 -0.123 0.000 1.024 94 K CA -0.495 55.706 56.287 -0.143 0.000 0.918 94 K CB 0.835 33.066 32.500 -0.450 0.000 1.108 94 K HN 0.438 nan 8.250 nan 0.000 0.485 95 E N 0.785 120.840 120.200 -0.242 0.000 2.204 95 E HA 0.304 4.654 4.350 -0.000 0.000 0.276 95 E C -0.887 175.518 176.600 -0.325 0.000 0.974 95 E CA -0.440 55.874 56.400 -0.142 0.000 0.815 95 E CB 1.073 30.734 29.700 -0.065 0.000 1.119 95 E HN 0.309 nan 8.360 nan 0.000 0.393 96 Y N 0.443 120.787 120.300 0.072 0.000 2.553 96 Y HA 0.411 4.961 4.550 -0.000 0.000 0.347 96 Y C -0.066 175.849 175.900 0.025 0.000 1.019 96 Y CA -0.876 57.272 58.100 0.080 0.000 1.032 96 Y CB 1.512 40.026 38.460 0.091 0.000 1.284 96 Y HN 0.352 nan 8.280 nan 0.000 0.466 97 I N 3.655 124.333 120.570 0.179 0.000 2.304 97 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 97 I C -1.117 175.053 176.117 0.088 0.000 1.018 97 I CA -0.580 60.775 61.300 0.092 0.000 1.260 97 I CB 0.633 38.672 38.000 0.066 0.000 1.390 97 I HN 0.221 nan 8.210 nan 0.000 0.475 98 L N 7.257 128.488 121.223 0.013 0.000 2.282 98 L HA 0.279 4.619 4.340 -0.000 0.000 0.287 98 L C 0.163 177.097 176.870 0.106 0.000 1.075 98 L CA 0.139 54.964 54.840 -0.026 0.000 0.839 98 L CB 0.547 42.391 42.059 -0.358 0.000 1.219 98 L HN 0.594 nan 8.230 nan 0.000 0.434 99 Q N 3.288 123.189 119.800 0.169 0.000 2.314 99 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 99 Q C -0.639 175.430 176.000 0.114 0.000 0.951 99 Q CA -0.992 54.896 55.803 0.142 0.000 0.909 99 Q CB 1.559 30.337 28.738 0.068 0.000 1.236 99 Q HN 0.498 nan 8.270 nan 0.000 0.444 100 L N 5.175 126.399 121.223 0.001 0.000 2.559 100 L HA 0.080 4.419 4.340 -0.000 0.000 0.274 100 L C -0.578 176.151 176.870 -0.235 0.000 1.205 100 L CA 0.328 54.944 54.840 -0.374 0.000 0.907 100 L CB 1.061 42.932 42.059 -0.313 0.000 1.153 100 L HN 0.553 nan 8.230 nan 0.000 0.490 101 V N 7.629 127.384 119.914 -0.265 0.000 2.455 101 V HA 0.506 4.626 4.120 -0.000 0.000 0.273 101 V C -2.068 173.941 176.094 -0.142 0.000 1.045 101 V CA -1.664 60.544 62.300 -0.153 0.000 0.976 101 V CB 0.576 32.330 31.823 -0.114 0.000 0.993 101 V HN 0.884 nan 8.190 nan 0.000 0.475 102 P HA 0.058 nan 4.420 nan 0.000 0.265 102 P C 0.217 177.472 177.300 -0.074 0.000 1.187 102 P CA 0.821 63.872 63.100 -0.081 0.000 0.766 102 P CB 0.940 32.604 31.700 -0.060 0.000 0.820 103 S N -0.985 114.676 115.700 -0.065 0.000 3.787 103 S HA -0.092 4.378 4.470 -0.000 0.000 0.321 103 S C 0.203 174.768 174.600 -0.058 0.000 1.119 103 S CA 1.138 59.306 58.200 -0.052 0.000 0.918 103 S CB -2.046 61.127 63.200 -0.044 0.000 0.913 103 S HN 0.838 nan 8.310 nan 0.000 0.506 104 T N 0.106 114.614 114.554 -0.077 0.000 2.923 104 T HA 0.518 4.868 4.350 -0.000 0.000 0.311 104 T C 1.060 175.701 174.700 -0.100 0.000 1.183 104 T CA -0.066 61.983 62.100 -0.086 0.000 1.020 104 T CB 1.819 70.613 68.868 -0.123 0.000 1.165 104 T HN 0.240 nan 8.240 nan 0.000 0.482 105 T N -1.529 112.986 114.554 -0.066 0.000 3.037 105 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 105 T C 0.591 175.260 174.700 -0.052 0.000 1.073 105 T CA 0.549 62.621 62.100 -0.046 0.000 1.091 105 T CB 0.023 68.898 68.868 0.011 0.000 0.935 105 T HN 0.653 nan 8.240 nan 0.000 0.488 106 D N 0.251 120.619 120.400 -0.055 0.000 2.672 106 D HA 0.214 4.854 4.640 -0.000 0.000 0.287 106 D C -0.558 175.774 176.300 0.054 0.000 1.559 106 D CA -0.423 53.613 54.000 0.060 0.000 0.796 106 D CB -0.379 40.550 40.800 0.215 0.000 1.181 106 D HN 0.260 nan 8.370 nan 0.000 0.458 107 V N 1.678 121.486 119.914 -0.177 0.000 2.350 107 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 107 V C -0.959 174.989 176.094 -0.244 0.000 1.028 107 V CA -0.384 61.887 62.300 -0.049 0.000 0.860 107 V CB 0.350 32.142 31.823 -0.052 0.000 0.990 107 V HN 0.056 nan 8.190 nan 0.000 0.453 108 Y N 3.909 124.296 120.300 0.144 0.000 2.549 108 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 108 Y C 0.263 176.273 175.900 0.183 0.000 1.053 108 Y CA -1.063 57.085 58.100 0.081 0.000 1.105 108 Y CB 1.673 40.071 38.460 -0.102 0.000 1.258 108 Y HN 0.386 nan 8.280 nan 0.000 0.478 109 I N 3.593 124.322 120.570 0.265 0.000 2.353 109 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 109 I C -0.596 175.682 176.117 0.269 0.000 0.992 109 I CA -0.462 60.980 61.300 0.236 0.000 1.268 109 I CB 0.942 39.008 38.000 0.110 0.000 1.387 109 I HN 0.410 nan 8.210 nan 0.000 0.478 110 I N 7.115 127.873 120.570 0.313 0.000 2.291 110 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 110 I C 0.230 176.485 176.117 0.230 0.000 1.050 110 I CA -0.413 61.004 61.300 0.194 0.000 1.245 110 I CB 0.314 38.311 38.000 -0.005 0.000 1.405 110 I HN 0.432 nan 8.210 nan 0.000 0.478 111 R N 4.578 125.223 120.500 0.242 0.000 2.346 111 R HA 0.637 4.977 4.340 -0.000 0.000 0.311 111 R C -0.196 176.300 176.300 0.328 0.000 0.983 111 R CA -0.671 55.573 56.100 0.240 0.000 0.880 111 R CB 2.010 32.395 30.300 0.143 0.000 1.100 111 R HN 0.701 nan 8.270 nan 0.000 0.453 112 A N 4.835 127.823 122.820 0.280 0.000 2.440 112 A HA 0.243 4.563 4.320 -0.000 0.000 0.251 112 A C -1.890 175.697 177.584 0.005 0.000 1.089 112 A CA -1.245 50.870 52.037 0.131 0.000 0.779 112 A CB 0.031 18.987 19.000 -0.073 0.000 1.022 112 A HN 0.482 nan 8.150 nan 0.000 0.492 113 P HA 0.208 nan 4.420 nan 0.000 0.230 113 P C -0.389 176.876 177.300 -0.059 0.000 1.791 113 P CA 0.522 63.605 63.100 -0.029 0.000 1.020 113 P CB -0.078 31.608 31.700 -0.023 0.000 1.977 114 I N 0.718 121.240 120.570 -0.080 0.000 3.817 114 I HA 0.134 4.304 4.170 -0.000 0.000 0.325 114 I C 1.759 177.830 176.117 -0.078 0.000 1.550 114 I CA 0.169 61.410 61.300 -0.100 0.000 1.100 114 I CB 0.391 38.284 38.000 -0.178 0.000 1.216 114 I HN -0.121 nan 8.210 nan 0.000 0.481 115 Q N 0.195 119.965 119.800 -0.049 0.000 2.170 115 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 115 Q C 1.841 177.826 176.000 -0.024 0.000 0.976 115 Q CA 1.378 57.160 55.803 -0.034 0.000 0.858 115 Q CB -0.046 28.682 28.738 -0.017 0.000 0.907 115 Q HN 0.390 nan 8.270 nan 0.000 0.433 116 R N -0.131 120.356 120.500 -0.021 0.000 2.303 116 R HA -0.076 4.264 4.340 -0.000 0.000 0.225 116 R C 1.597 177.891 176.300 -0.011 0.000 1.114 116 R CA 0.866 56.958 56.100 -0.013 0.000 1.007 116 R CB -0.252 30.041 30.300 -0.011 0.000 0.861 116 R HN 0.139 nan 8.270 nan 0.000 0.471 117 V N 0.036 119.939 119.914 -0.019 0.000 3.217 117 V HA 0.036 4.156 4.120 -0.000 0.000 0.264 117 V C 1.559 177.655 176.094 0.004 0.000 1.135 117 V CA 1.341 63.636 62.300 -0.008 0.000 1.142 117 V CB -0.130 31.683 31.823 -0.016 0.000 0.754 117 V HN 0.675 nan 8.190 nan 0.000 0.484 118 G N 0.432 109.231 108.800 -0.001 0.000 2.141 118 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 118 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 118 G C 0.098 175.010 174.900 0.020 0.000 0.984 118 G CA 0.133 45.240 45.100 0.012 0.000 0.660 118 G HN 0.975 nan 8.290 nan 0.000 0.525 119 V N -3.175 116.737 119.914 -0.003 0.000 3.130 119 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 119 V C -1.021 175.040 176.094 -0.055 0.000 1.158 119 V CA -1.611 60.687 62.300 -0.004 0.000 1.029 119 V CB 2.154 33.979 31.823 0.004 0.000 1.057 119 V HN 0.012 nan 8.190 nan 0.000 0.436 120 D N 1.353 121.746 120.400 -0.012 0.000 2.232 120 D HA 0.599 5.239 4.640 -0.000 0.000 0.242 120 D C -0.700 175.566 176.300 -0.057 0.000 1.093 120 D CA -0.038 53.966 54.000 0.007 0.000 0.845 120 D CB 2.048 42.917 40.800 0.115 0.000 1.124 120 D HN 0.452 nan 8.370 nan 0.000 0.467 121 V N 2.899 122.736 119.914 -0.127 0.000 2.409 121 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 121 V C 0.011 176.169 176.094 0.107 0.000 1.020 121 V CA -0.653 61.532 62.300 -0.192 0.000 0.848 121 V CB 1.598 33.125 31.823 -0.493 0.000 0.990 121 V HN 0.380 nan 8.190 nan 0.000 0.430 122 E N 2.892 123.249 120.200 0.262 0.000 2.266 122 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 122 E C -1.185 175.603 176.600 0.313 0.000 0.879 122 E CA -0.916 55.672 56.400 0.312 0.000 0.762 122 E CB 2.873 32.758 29.700 0.308 0.000 1.199 122 E HN 0.406 nan 8.360 nan 0.000 0.422 123 V N 2.781 122.848 119.914 0.255 0.000 2.446 123 V HA 0.321 4.441 4.120 -0.000 0.000 0.276 123 V C 0.615 176.938 176.094 0.382 0.000 1.030 123 V CA 0.470 62.844 62.300 0.124 0.000 1.033 123 V CB 0.437 32.218 31.823 -0.071 0.000 0.993 123 V HN 0.790 nan 8.190 nan 0.000 0.477 124 G N 4.031 112.979 108.800 0.248 0.000 3.209 124 G HA2 0.734 4.694 3.960 -0.000 0.000 0.236 124 G HA3 0.734 4.694 3.960 -0.000 0.000 0.236 124 G C -1.185 173.823 174.900 0.181 0.000 1.329 124 G CA -0.594 44.650 45.100 0.241 0.000 1.015 124 G HN 0.509 nan 8.290 nan 0.000 0.571 125 V N -0.087 119.879 119.914 0.088 0.000 2.709 125 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 125 V C -0.754 175.348 176.094 0.014 0.000 1.062 125 V CA -0.608 61.720 62.300 0.048 0.000 0.901 125 V CB 1.764 33.593 31.823 0.009 0.000 1.003 125 V HN 0.742 nan 8.190 nan 0.000 0.425 126 Q N 2.416 122.218 119.800 0.003 0.000 2.320 126 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 126 Q C 0.618 176.612 176.000 -0.009 0.000 1.023 126 Q CA 0.552 56.353 55.803 -0.004 0.000 0.744 126 Q CB 1.597 30.332 28.738 -0.005 0.000 1.246 126 Q HN 1.207 nan 8.270 nan 0.000 0.462 127 G N 4.352 113.145 108.800 -0.012 0.000 2.557 127 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.292 127 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.292 127 G C 0.160 175.049 174.900 -0.018 0.000 1.162 127 G CA 0.519 45.610 45.100 -0.013 0.000 0.964 127 G HN 0.690 nan 8.290 nan 0.000 0.541 128 N N 1.807 120.496 118.700 -0.019 0.000 2.282 128 N HA 0.315 5.055 4.740 -0.000 0.000 0.240 128 N C -0.503 174.995 175.510 -0.020 0.000 1.182 128 N CA -0.052 52.982 53.050 -0.027 0.000 0.874 128 N CB 0.403 38.864 38.487 -0.044 0.000 1.126 128 N HN 0.447 nan 8.380 nan 0.000 0.516 129 N N -0.032 118.658 118.700 -0.016 0.000 2.400 129 N HA 0.348 5.088 4.740 -0.000 0.000 0.288 129 N C -1.226 174.264 175.510 -0.033 0.000 1.024 129 N CA -0.572 52.462 53.050 -0.027 0.000 0.894 129 N CB 1.498 39.969 38.487 -0.026 0.000 1.173 129 N HN -0.041 nan 8.380 nan 0.000 0.487 130 L N 2.347 123.522 121.223 -0.080 0.000 2.360 130 L HA 0.371 4.711 4.340 -0.000 0.000 0.276 130 L C -0.079 176.673 176.870 -0.196 0.000 1.121 130 L CA -0.096 54.666 54.840 -0.130 0.000 0.845 130 L CB 0.415 42.277 42.059 -0.329 0.000 1.143 130 L HN 0.377 nan 8.230 nan 0.000 0.452 131 V N 0.415 120.231 119.914 -0.164 0.000 3.078 131 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 131 V C -0.967 175.003 176.094 -0.207 0.000 1.138 131 V CA -1.162 61.043 62.300 -0.159 0.000 1.007 131 V CB 1.556 33.367 31.823 -0.021 0.000 1.045 131 V HN 0.439 nan 8.190 nan 0.000 0.432 132 Y N 1.834 122.200 120.300 0.110 0.000 2.393 132 Y HA 0.543 5.093 4.550 -0.000 0.000 0.338 132 Y C 0.744 176.766 175.900 0.203 0.000 1.029 132 Y CA -0.076 58.121 58.100 0.163 0.000 1.239 132 Y CB 0.938 39.511 38.460 0.189 0.000 1.170 132 Y HN 0.425 nan 8.280 nan 0.000 0.515 133 K N 4.148 124.714 120.400 0.276 0.000 2.206 133 K HA 0.345 4.665 4.320 -0.000 0.000 0.264 133 K C -1.313 175.325 176.600 0.063 0.000 0.967 133 K CA -0.754 55.599 56.287 0.109 0.000 0.844 133 K CB 1.378 33.875 32.500 -0.004 0.000 1.099 133 K HN 0.405 nan 8.250 nan 0.000 0.441 134 F N 2.910 122.657 119.950 -0.338 0.000 2.410 134 F HA 0.392 4.919 4.527 -0.000 0.000 0.349 134 F C -0.079 175.466 175.800 -0.424 0.000 1.117 134 F CA -0.573 57.295 58.000 -0.221 0.000 1.104 134 F CB 0.431 39.355 39.000 -0.128 0.000 1.122 134 F HN 0.298 nan 8.300 nan 0.000 0.483 135 F N 3.982 124.000 119.950 0.114 0.000 2.551 135 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 135 F C -2.230 173.603 175.800 0.055 0.000 1.089 135 F CA -2.713 55.335 58.000 0.081 0.000 0.915 135 F CB 1.640 40.669 39.000 0.048 0.000 1.186 135 F HN 0.248 nan 8.300 nan 0.000 0.456 136 P HA 0.038 nan 4.420 nan 0.000 0.268 136 P C -0.284 177.084 177.300 0.114 0.000 1.205 136 P CA -0.105 63.076 63.100 0.135 0.000 0.771 136 P CB 1.346 33.110 31.700 0.107 0.000 0.858 137 V N 3.036 122.995 119.914 0.074 0.000 1.956 137 V HA 0.053 4.173 4.120 -0.000 0.000 0.248 137 V C 0.678 176.794 176.094 0.037 0.000 1.615 137 V CA 0.390 62.719 62.300 0.048 0.000 1.558 137 V CB -1.532 30.309 31.823 0.030 0.000 1.529 137 V HN 0.485 nan 8.190 nan 0.000 0.505 138 D N 3.160 123.585 120.400 0.042 0.000 2.249 138 D HA 0.233 4.873 4.640 -0.000 0.000 0.246 138 D C 0.899 177.207 176.300 0.014 0.000 1.114 138 D CA 0.001 54.018 54.000 0.029 0.000 0.854 138 D CB 2.274 43.095 40.800 0.035 0.000 1.132 138 D HN 0.502 nan 8.370 nan 0.000 0.461 139 G N 1.343 110.148 108.800 0.008 0.000 3.003 139 G HA2 0.143 4.103 3.960 -0.000 0.000 0.266 139 G HA3 0.143 4.103 3.960 -0.000 0.000 0.266 139 G C 0.660 175.556 174.900 -0.006 0.000 0.755 139 G CA -0.057 45.043 45.100 -0.000 0.000 2.061 139 G HN 0.331 nan 8.290 nan 0.000 0.599 140 S N -0.997 114.697 115.700 -0.011 0.000 2.551 140 S HA 0.415 4.884 4.470 -0.000 0.000 0.276 140 S C 1.176 175.757 174.600 -0.033 0.000 1.051 140 S CA 0.353 58.542 58.200 -0.018 0.000 1.377 140 S CB 0.265 63.459 63.200 -0.011 0.000 1.208 140 S HN 1.607 nan 8.310 nan 0.000 0.656 141 G N 0.914 109.688 108.800 -0.043 0.000 2.698 141 G HA2 0.293 4.253 3.960 -0.000 0.000 0.233 141 G HA3 0.293 4.253 3.960 -0.000 0.000 0.233 141 G C 0.201 175.052 174.900 -0.081 0.000 1.352 141 G CA -0.196 44.857 45.100 -0.078 0.000 0.879 141 G HN 1.543 nan 8.290 nan 0.000 0.567 142 G N -1.389 107.343 108.800 -0.113 0.000 2.906 142 G HA2 0.517 4.477 3.960 -0.000 0.000 0.235 142 G HA3 0.517 4.477 3.960 -0.000 0.000 0.235 142 G C -0.286 174.552 174.900 -0.103 0.000 3.666 142 G CA 0.850 45.898 45.100 -0.086 0.000 0.647 142 G HN 2.328 nan 8.290 nan 0.000 0.417 143 D N -0.562 119.769 120.400 -0.115 0.000 3.729 143 D HA -0.140 4.500 4.640 -0.000 0.000 0.242 143 D C 0.671 176.866 176.300 -0.175 0.000 1.091 143 D CA 0.998 54.932 54.000 -0.110 0.000 1.096 143 D CB 0.062 40.829 40.800 -0.054 0.000 0.901 143 D HN 0.537 nan 8.370 nan 0.000 0.416 144 R N 2.305 122.656 120.500 -0.247 0.000 2.720 144 R HA 0.647 4.987 4.340 -0.000 0.000 0.272 144 R C -2.179 174.011 176.300 -0.184 0.000 0.991 144 R CA -1.723 54.152 56.100 -0.376 0.000 1.010 144 R CB 0.826 30.880 30.300 -0.409 0.000 1.141 144 R HN 0.201 nan 8.270 nan 0.000 0.494 145 P HA 0.373 nan 4.420 nan 0.000 0.282 145 P C -1.230 176.005 177.300 -0.107 0.000 1.249 145 P CA -0.282 62.760 63.100 -0.096 0.000 0.806 145 P CB 1.444 33.167 31.700 0.039 0.000 0.984 146 A N 2.004 124.655 122.820 -0.281 0.000 2.583 146 A HA 0.775 5.095 4.320 -0.000 0.000 0.289 146 A C -2.193 175.071 177.584 -0.532 0.000 1.151 146 A CA -0.617 51.316 52.037 -0.173 0.000 0.695 146 A CB 1.187 20.145 19.000 -0.069 0.000 1.290 146 A HN 0.491 nan 8.150 nan 0.000 0.419 147 W N 0.301 121.650 121.300 0.082 0.000 2.900 147 W HA 0.648 5.308 4.660 -0.000 0.000 0.336 147 W C 0.216 176.853 176.519 0.197 0.000 1.064 147 W CA -0.308 57.072 57.345 0.057 0.000 1.237 147 W CB 1.605 31.059 29.460 -0.011 0.000 1.391 147 W HN 0.787 nan 8.180 nan 0.000 0.468 148 R N 2.914 123.560 120.500 0.243 0.000 2.234 148 R HA 0.462 4.802 4.340 -0.000 0.000 0.324 148 R C -1.300 175.219 176.300 0.364 0.000 1.054 148 R CA -0.284 55.991 56.100 0.291 0.000 0.912 148 R CB 0.311 30.698 30.300 0.145 0.000 1.030 148 R HN 0.373 nan 8.270 nan 0.000 0.455 149 F N 3.283 123.374 119.950 0.235 0.000 2.361 149 F HA 0.219 4.745 4.527 -0.000 0.000 0.364 149 F C 0.247 176.261 175.800 0.356 0.000 1.120 149 F CA -0.373 57.746 58.000 0.198 0.000 1.102 149 F CB 2.005 40.935 39.000 -0.116 0.000 1.183 149 F HN 0.457 nan 8.300 nan 0.000 0.476 150 T N 2.126 117.025 114.554 0.575 0.000 2.772 150 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 150 T C 0.123 175.066 174.700 0.405 0.000 0.994 150 T CA -1.067 61.301 62.100 0.447 0.000 0.951 150 T CB 1.001 70.050 68.868 0.302 0.000 0.933 150 T HN 0.362 nan 8.240 nan 0.000 0.447 151 R N 2.799 123.436 120.500 0.229 0.000 2.585 151 R HA 0.100 4.440 4.340 -0.000 0.000 0.275 151 R C 0.583 176.785 176.300 -0.163 0.000 1.018 151 R CA 0.107 56.001 56.100 -0.343 0.000 1.072 151 R CB 0.402 30.555 30.300 -0.245 0.000 0.953 151 R HN 0.731 nan 8.270 nan 0.000 0.419 152 E N 0.000 120.054 120.200 -0.243 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 152 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440