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 2bt4_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.310 176.300 0.017 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 S N 1.110 116.818 115.700 0.013 0.000 2.713 3 S HA 0.342 4.812 4.470 0.001 0.000 0.283 3 S C 1.047 175.659 174.600 0.019 0.000 1.161 3 S CA -0.789 57.421 58.200 0.017 0.000 0.999 3 S CB 1.188 64.397 63.200 0.015 0.000 1.039 3 S HN 0.494 nan 8.310 nan 0.000 0.548 4 L N 1.196 122.435 121.223 0.027 0.000 2.131 4 L HA 0.044 4.384 4.340 0.001 0.000 0.210 4 L C 2.800 179.685 176.870 0.026 0.000 1.092 4 L CA 2.016 56.877 54.840 0.034 0.000 0.759 4 L CB -1.269 40.821 42.059 0.051 0.000 0.903 4 L HN 0.977 nan 8.230 nan 0.000 0.435 5 A N 0.122 122.956 122.820 0.022 0.000 1.969 5 A HA -0.186 4.134 4.320 0.001 0.000 0.218 5 A C 1.953 179.539 177.584 0.004 0.000 1.169 5 A CA 1.791 53.837 52.037 0.015 0.000 0.635 5 A CB -0.691 18.318 19.000 0.014 0.000 0.810 5 A HN 0.713 nan 8.150 nan 0.000 0.445 6 N N -1.160 117.540 118.700 -0.001 0.000 2.325 6 N HA 0.349 5.089 4.740 0.001 0.000 0.182 6 N C 0.259 175.751 175.510 -0.031 0.000 1.088 6 N CA 0.742 53.784 53.050 -0.013 0.000 0.879 6 N CB 0.407 38.888 38.487 -0.010 0.000 0.983 6 N HN 0.400 nan 8.380 nan 0.000 0.471 7 A N 1.238 124.038 122.820 -0.032 0.000 2.574 7 A HA 0.549 4.870 4.320 0.001 0.000 0.297 7 A C -2.951 174.601 177.584 -0.053 0.000 1.062 7 A CA -1.243 50.747 52.037 -0.077 0.000 0.686 7 A CB 1.709 20.652 19.000 -0.095 0.000 1.285 7 A HN -0.073 nan 8.150 nan 0.000 0.403 8 P HA 0.399 nan 4.420 nan 0.000 0.274 8 P C -0.536 176.841 177.300 0.129 0.000 1.237 8 P CA -0.035 63.076 63.100 0.017 0.000 0.793 8 P CB 0.446 32.161 31.700 0.025 0.000 0.977 9 I N 1.450 122.103 120.570 0.138 0.000 2.441 9 I HA 0.175 4.345 4.170 0.001 0.000 0.287 9 I C 1.072 177.291 176.117 0.170 0.000 1.049 9 I CA -0.526 60.861 61.300 0.146 0.000 1.381 9 I CB 0.436 38.498 38.000 0.104 0.000 1.409 9 I HN 0.278 nan 8.210 nan 0.000 0.523 10 M N 8.131 127.791 119.600 0.101 0.000 2.162 10 M HA 0.361 4.842 4.480 0.001 0.000 0.356 10 M C -0.879 175.391 176.300 -0.051 0.000 1.303 10 M CA 0.275 55.532 55.300 -0.072 0.000 1.116 10 M CB 0.302 32.685 32.600 -0.361 0.000 1.632 10 M HN 0.303 nan 8.290 nan 0.000 0.469 11 I N 7.689 128.211 120.570 -0.081 0.000 2.354 11 I HA 0.319 4.489 4.170 0.001 0.000 0.286 11 I C -0.990 174.954 176.117 -0.287 0.000 1.007 11 I CA -0.366 60.860 61.300 -0.124 0.000 1.167 11 I CB 0.378 38.332 38.000 -0.077 0.000 1.320 11 I HN 0.712 nan 8.210 nan 0.000 0.458 12 L N 6.649 127.773 121.223 -0.164 0.000 2.307 12 L HA 0.514 4.854 4.340 0.001 0.000 0.284 12 L C -0.010 176.813 176.870 -0.079 0.000 1.023 12 L CA -0.453 54.329 54.840 -0.098 0.000 0.810 12 L CB 1.517 43.591 42.059 0.024 0.000 1.231 12 L HN 0.525 nan 8.230 nan 0.000 0.423 13 N N 1.776 120.445 118.700 -0.052 0.000 2.296 13 N HA 0.402 5.143 4.740 0.001 0.000 0.294 13 N C -0.146 175.405 175.510 0.070 0.000 1.033 13 N CA -0.309 52.743 53.050 0.003 0.000 0.839 13 N CB 2.740 41.209 38.487 -0.029 0.000 1.395 13 N HN 0.745 nan 8.380 nan 0.000 0.479 14 G N 1.357 110.191 108.800 0.056 0.000 2.509 14 G HA2 0.351 4.312 3.960 0.001 0.000 0.269 14 G HA3 0.351 4.312 3.960 0.001 0.000 0.269 14 G C -2.491 172.400 174.900 -0.015 0.000 1.416 14 G CA -0.872 44.258 45.100 0.051 0.000 1.052 14 G HN 0.278 nan 8.290 nan 0.000 0.542 15 P HA 0.027 nan 4.420 nan 0.000 0.269 15 P C -0.179 177.053 177.300 -0.114 0.000 1.209 15 P CA 0.218 63.225 63.100 -0.155 0.000 0.776 15 P CB 0.770 32.244 31.700 -0.377 0.000 0.876 16 N N 0.002 118.658 118.700 -0.074 0.000 2.961 16 N HA -0.176 4.565 4.740 0.001 0.000 0.223 16 N C 1.121 176.598 175.510 -0.055 0.000 0.866 16 N CA 1.046 54.057 53.050 -0.064 0.000 1.030 16 N CB -1.724 36.712 38.487 -0.085 0.000 1.037 16 N HN 0.416 nan 8.380 nan 0.000 0.608 17 L N 1.975 123.180 121.223 -0.031 0.000 2.362 17 L HA -0.088 4.253 4.340 0.001 0.000 0.219 17 L C 2.111 178.990 176.870 0.015 0.000 1.134 17 L CA 1.234 56.068 54.840 -0.011 0.000 0.807 17 L CB -0.479 41.604 42.059 0.040 0.000 0.927 17 L HN 0.343 nan 8.230 nan 0.000 0.447 18 N N 1.126 119.843 118.700 0.028 0.000 2.334 18 N HA -0.227 4.514 4.740 0.001 0.000 0.187 18 N C 1.432 176.949 175.510 0.011 0.000 1.016 18 N CA 1.424 54.497 53.050 0.038 0.000 0.879 18 N CB -0.439 38.076 38.487 0.047 0.000 0.965 18 N HN 0.433 nan 8.380 nan 0.000 0.438 19 L N 0.120 121.334 121.223 -0.015 0.000 2.607 19 L HA 0.260 4.600 4.340 0.001 0.000 0.228 19 L C 0.523 177.368 176.870 -0.043 0.000 1.123 19 L CA -0.646 54.177 54.840 -0.027 0.000 0.890 19 L CB -0.182 41.855 42.059 -0.037 0.000 1.103 19 L HN 0.058 nan 8.230 nan 0.000 0.468 20 L N 1.187 122.382 121.223 -0.047 0.000 2.559 20 L HA 0.179 4.519 4.340 0.001 0.000 0.282 20 L C 1.247 178.104 176.870 -0.021 0.000 1.232 20 L CA 1.563 56.370 54.840 -0.054 0.000 0.885 20 L CB 0.440 42.484 42.059 -0.025 0.000 1.131 20 L HN 0.340 nan 8.230 nan 0.000 0.498 21 G N 2.536 111.333 108.800 -0.005 0.000 2.217 21 G HA2 -0.302 3.659 3.960 0.001 0.000 0.246 21 G HA3 -0.302 3.659 3.960 0.001 0.000 0.246 21 G C 0.812 175.719 174.900 0.012 0.000 0.990 21 G CA 0.520 45.629 45.100 0.015 0.000 0.627 21 G HN 0.661 nan 8.290 nan 0.000 0.522 22 Q N -0.130 119.670 119.800 -0.000 0.000 2.403 22 Q HA 0.206 4.546 4.340 0.001 0.000 0.203 22 Q C 1.228 177.235 176.000 0.011 0.000 0.932 22 Q CA 1.013 56.817 55.803 0.003 0.000 0.945 22 Q CB 0.292 29.028 28.738 -0.004 0.000 1.045 22 Q HN 0.855 nan 8.270 nan 0.000 0.511 23 R N -2.060 118.452 120.500 0.021 0.000 2.752 23 R HA 0.169 4.509 4.340 0.001 0.000 0.277 23 R C -1.186 175.165 176.300 0.086 0.000 1.024 23 R CA -0.854 55.270 56.100 0.040 0.000 0.866 23 R CB 0.454 30.772 30.300 0.029 0.000 1.278 23 R HN -0.122 nan 8.270 nan 0.000 0.473 24 Q N -0.072 119.790 119.800 0.104 0.000 2.423 24 Q HA -0.119 4.221 4.340 0.001 0.000 0.332 24 Q C -1.495 174.612 176.000 0.179 0.000 1.355 24 Q CA 0.454 56.351 55.803 0.156 0.000 0.947 24 Q CB -0.656 28.241 28.738 0.266 0.000 1.189 24 Q HN 0.527 nan 8.270 nan 0.000 0.418 25 P HA -0.187 nan 4.420 nan 0.000 0.220 25 P C 0.507 177.844 177.300 0.061 0.000 1.148 25 P CA 1.450 64.606 63.100 0.093 0.000 0.803 25 P CB 0.203 31.937 31.700 0.057 0.000 0.782 26 E N -0.255 119.967 120.200 0.037 0.000 2.204 26 E HA -0.078 4.272 4.350 0.001 0.000 0.194 26 E C 2.042 178.617 176.600 -0.042 0.000 0.989 26 E CA 0.904 57.305 56.400 0.001 0.000 0.824 26 E CB -0.954 28.744 29.700 -0.004 0.000 0.756 26 E HN 0.343 nan 8.360 nan 0.000 0.477 27 I N -1.389 119.136 120.570 -0.075 0.000 2.729 27 I HA -0.038 4.133 4.170 0.001 0.000 0.256 27 I C 1.105 177.009 176.117 -0.355 0.000 1.115 27 I CA 0.654 61.779 61.300 -0.293 0.000 1.446 27 I CB 0.199 37.907 38.000 -0.488 0.000 1.176 27 I HN 0.017 nan 8.210 nan 0.000 0.446 28 Y N 0.819 121.136 120.300 0.028 0.000 2.481 28 Y HA 0.466 5.016 4.550 -0.000 0.000 0.247 28 Y C 1.160 177.082 175.900 0.036 0.000 1.151 28 Y CA 0.167 58.291 58.100 0.040 0.000 1.238 28 Y CB 0.585 39.072 38.460 0.045 0.000 1.179 28 Y HN 0.175 nan 8.280 nan 0.000 0.524 29 G N 0.158 109.048 108.800 0.150 0.000 2.757 29 G HA2 -0.216 3.744 3.960 0.001 0.000 0.638 29 G HA3 -0.216 3.744 3.960 0.001 0.000 0.638 29 G C 0.409 175.360 174.900 0.085 0.000 1.344 29 G CA -0.088 45.068 45.100 0.093 0.000 0.855 29 G HN 0.071 nan 8.290 nan 0.000 0.537 30 S N 0.126 115.856 115.700 0.050 0.000 2.539 30 S HA 0.219 4.690 4.470 0.001 0.000 0.221 30 S C 0.547 175.158 174.600 0.018 0.000 0.987 30 S CA 0.131 58.351 58.200 0.034 0.000 0.929 30 S CB 0.097 63.310 63.200 0.023 0.000 0.832 30 S HN 0.585 nan 8.310 nan 0.000 0.492 31 D N 3.178 123.588 120.400 0.017 0.000 2.372 31 D HA 0.150 4.790 4.640 0.001 0.000 0.243 31 D C 0.683 176.978 176.300 -0.008 0.000 1.121 31 D CA 0.513 54.510 54.000 -0.005 0.000 0.898 31 D CB 1.241 42.035 40.800 -0.011 0.000 1.202 31 D HN 0.302 nan 8.370 nan 0.000 0.428 32 T N -1.039 113.498 114.554 -0.029 0.000 2.862 32 T HA 0.155 4.506 4.350 0.001 0.000 0.276 32 T C 1.215 175.885 174.700 -0.050 0.000 0.974 32 T CA -0.794 61.288 62.100 -0.031 0.000 0.966 32 T CB 0.919 69.767 68.868 -0.033 0.000 1.072 32 T HN 0.157 nan 8.240 nan 0.000 0.538 33 L N 0.894 122.098 121.223 -0.031 0.000 2.201 33 L HA 0.191 4.532 4.340 0.001 0.000 0.212 33 L C 2.712 179.499 176.870 -0.138 0.000 1.105 33 L CA 1.936 56.763 54.840 -0.022 0.000 0.775 33 L CB -1.234 40.871 42.059 0.077 0.000 0.913 33 L HN 0.930 nan 8.230 nan 0.000 0.440 34 A N -0.974 121.766 122.820 -0.134 0.000 1.930 34 A HA -0.191 4.130 4.320 0.001 0.000 0.217 34 A C 1.983 179.428 177.584 -0.231 0.000 1.175 34 A CA 1.752 53.670 52.037 -0.198 0.000 0.627 34 A CB -0.603 18.327 19.000 -0.117 0.000 0.815 34 A HN 0.464 nan 8.150 nan 0.000 0.443 35 D N -0.163 120.138 120.400 -0.164 0.000 2.117 35 D HA -0.101 4.539 4.640 0.001 0.000 0.197 35 D C 2.086 178.266 176.300 -0.200 0.000 0.987 35 D CA 1.415 55.325 54.000 -0.149 0.000 0.829 35 D CB -0.367 40.377 40.800 -0.093 0.000 0.961 35 D HN 0.220 nan 8.370 nan 0.000 0.460 36 V N 1.124 120.895 119.914 -0.239 0.000 2.343 36 V HA -0.231 3.889 4.120 0.001 0.000 0.247 36 V C 2.481 178.310 176.094 -0.442 0.000 1.051 36 V CA 1.776 63.882 62.300 -0.323 0.000 1.036 36 V CB -0.454 31.133 31.823 -0.394 0.000 0.654 36 V HN 0.214 nan 8.190 nan 0.000 0.451 37 E N 0.319 120.058 120.200 -0.769 0.000 2.085 37 E HA -0.252 4.098 4.350 0.001 0.000 0.194 37 E C 2.217 178.539 176.600 -0.463 0.000 0.994 37 E CA 1.510 57.250 56.400 -1.099 0.000 0.801 37 E CB -0.270 28.675 29.700 -1.258 0.000 0.743 37 E HN 0.570 nan 8.360 nan 0.000 0.453 38 A N 0.849 123.473 122.820 -0.327 0.000 1.933 38 A HA -0.137 4.184 4.320 0.001 0.000 0.218 38 A C 2.198 179.704 177.584 -0.129 0.000 1.175 38 A CA 1.014 52.938 52.037 -0.188 0.000 0.628 38 A CB -0.579 18.332 19.000 -0.148 0.000 0.814 38 A HN 0.342 nan 8.150 nan 0.000 0.444 39 L N -0.852 120.291 121.223 -0.133 0.000 2.141 39 L HA -0.225 4.116 4.340 0.001 0.000 0.209 39 L C 2.586 179.441 176.870 -0.026 0.000 1.094 39 L CA 1.097 55.894 54.840 -0.071 0.000 0.763 39 L CB -0.485 41.530 42.059 -0.074 0.000 0.908 39 L HN 0.518 nan 8.230 nan 0.000 0.437 40 C N -1.420 117.861 119.300 -0.032 0.000 2.466 40 C HA -0.094 4.366 4.460 0.001 0.000 0.278 40 C C 2.765 177.783 174.990 0.047 0.000 1.288 40 C CA 0.116 59.168 59.018 0.057 0.000 1.722 40 C CB -0.450 27.380 27.740 0.151 0.000 2.017 40 C HN 0.322 nan 8.230 nan 0.000 0.488 41 V N 1.574 121.484 119.914 -0.007 0.000 2.282 41 V HA -0.293 3.828 4.120 0.001 0.000 0.249 41 V C 2.572 178.673 176.094 0.013 0.000 1.057 41 V CA 2.357 64.656 62.300 -0.002 0.000 1.032 41 V CB -0.703 31.093 31.823 -0.044 0.000 0.645 41 V HN 0.604 nan 8.190 nan 0.000 0.447 42 K N 0.137 120.537 120.400 0.000 0.000 2.026 42 K HA -0.169 4.151 4.320 0.001 0.000 0.208 42 K C 2.208 178.831 176.600 0.037 0.000 1.048 42 K CA 1.613 57.904 56.287 0.006 0.000 0.929 42 K CB -0.361 32.134 32.500 -0.008 0.000 0.713 42 K HN 0.406 nan 8.250 nan 0.000 0.439 43 A N 1.047 123.909 122.820 0.071 0.000 1.902 43 A HA -0.091 4.230 4.320 0.001 0.000 0.217 43 A C 2.334 180.045 177.584 0.211 0.000 1.181 43 A CA 1.888 54.011 52.037 0.144 0.000 0.623 43 A CB -0.816 18.278 19.000 0.157 0.000 0.818 43 A HN 0.509 nan 8.150 nan 0.000 0.443 44 A N -0.167 122.743 122.820 0.151 0.000 1.898 44 A HA 0.185 4.505 4.320 0.001 0.000 0.216 44 A C 2.500 180.157 177.584 0.122 0.000 1.181 44 A CA 2.009 54.138 52.037 0.153 0.000 0.620 44 A CB -1.006 18.058 19.000 0.107 0.000 0.819 44 A HN 1.062 nan 8.150 nan 0.000 0.442 45 A N -0.058 122.802 122.820 0.066 0.000 1.933 45 A HA 0.150 4.471 4.320 0.001 0.000 0.218 45 A C 2.441 180.020 177.584 -0.008 0.000 1.175 45 A CA 1.963 54.016 52.037 0.027 0.000 0.628 45 A CB -0.971 18.033 19.000 0.008 0.000 0.814 45 A HN 1.126 nan 8.150 nan 0.000 0.444 46 A N -1.576 121.215 122.820 -0.047 0.000 2.076 46 A HA -0.166 4.154 4.320 0.001 0.000 0.220 46 A C 1.655 179.013 177.584 -0.377 0.000 1.160 46 A CA 1.454 53.368 52.037 -0.206 0.000 0.653 46 A CB -0.645 18.193 19.000 -0.269 0.000 0.801 46 A HN 0.671 nan 8.150 nan 0.000 0.455 47 H N -1.845 117.242 119.070 0.028 0.000 2.528 47 H HA 0.309 4.866 4.556 0.001 0.000 0.282 47 H C 1.435 176.776 175.328 0.023 0.000 1.097 47 H CA 0.420 56.485 56.048 0.028 0.000 1.121 47 H CB 0.117 29.901 29.762 0.036 0.000 1.590 47 H HN 0.595 nan 8.280 nan 0.000 0.553 48 G N 0.806 109.651 108.800 0.075 0.000 2.143 48 G HA2 -0.228 3.732 3.960 0.001 0.000 0.249 48 G HA3 -0.228 3.732 3.960 0.001 0.000 0.249 48 G C 0.613 175.547 174.900 0.057 0.000 0.981 48 G CA 0.274 45.406 45.100 0.053 0.000 0.665 48 G HN 0.735 nan 8.290 nan 0.000 0.528 49 G N -1.530 107.314 108.800 0.074 0.000 3.108 49 G HA2 0.987 4.947 3.960 0.001 0.000 0.268 49 G HA3 0.987 4.947 3.960 0.001 0.000 0.268 49 G C -0.144 174.788 174.900 0.053 0.000 1.361 49 G CA 0.653 45.790 45.100 0.062 0.000 1.047 49 G HN 1.331 nan 8.290 nan 0.000 0.540 50 T N -3.066 111.518 114.554 0.050 0.000 2.865 50 T HA 0.740 5.090 4.350 0.001 0.000 0.294 50 T C -0.474 174.268 174.700 0.070 0.000 1.119 50 T CA -0.345 61.783 62.100 0.048 0.000 1.007 50 T CB 1.308 70.192 68.868 0.027 0.000 1.225 50 T HN 1.573 nan 8.240 nan 0.000 0.515 51 V N -1.665 118.296 119.914 0.078 0.000 2.914 51 V HA 0.839 4.960 4.120 0.001 0.000 0.314 51 V C -1.583 174.581 176.094 0.116 0.000 1.084 51 V CA -0.847 61.522 62.300 0.114 0.000 0.963 51 V CB 1.964 33.877 31.823 0.150 0.000 1.025 51 V HN 1.018 nan 8.190 nan 0.000 0.432 52 D N 2.377 122.859 120.400 0.136 0.000 2.454 52 D HA 0.375 5.015 4.640 0.001 0.000 0.247 52 D C -1.496 174.837 176.300 0.054 0.000 1.129 52 D CA -0.237 53.823 54.000 0.100 0.000 0.877 52 D CB 1.184 42.090 40.800 0.177 0.000 1.082 52 D HN 0.606 nan 8.370 nan 0.000 0.537 53 F N 4.031 123.935 119.950 -0.077 0.000 2.427 53 F HA 0.542 5.070 4.527 0.001 0.000 0.346 53 F C -0.258 175.466 175.800 -0.127 0.000 1.120 53 F CA -0.491 57.463 58.000 -0.076 0.000 1.033 53 F CB 0.690 39.657 39.000 -0.056 0.000 1.126 53 F HN 0.146 nan 8.300 nan 0.000 0.462 54 R N 4.377 124.650 120.500 -0.378 0.000 2.740 54 R HA 0.382 4.722 4.340 0.001 0.000 0.273 54 R C -1.620 174.604 176.300 -0.127 0.000 0.998 54 R CA -1.158 54.772 56.100 -0.283 0.000 0.900 54 R CB 2.419 32.292 30.300 -0.712 0.000 1.223 54 R HN 0.526 nan 8.270 nan 0.000 0.466 55 Q N 1.451 121.338 119.800 0.144 0.000 2.359 55 Q HA 0.500 4.841 4.340 0.001 0.000 0.274 55 Q C -1.731 174.504 176.000 0.392 0.000 1.074 55 Q CA -0.273 55.668 55.803 0.230 0.000 0.810 55 Q CB 2.739 31.571 28.738 0.158 0.000 1.342 55 Q HN 0.618 nan 8.270 nan 0.000 0.427 56 S N 2.437 118.306 115.700 0.281 0.000 2.541 56 S HA 0.455 4.926 4.470 0.001 0.000 0.271 56 S C -0.379 174.299 174.600 0.131 0.000 1.133 56 S CA -0.495 57.808 58.200 0.172 0.000 0.876 56 S CB 0.940 64.076 63.200 -0.106 0.000 1.105 56 S HN 0.682 nan 8.310 nan 0.000 0.470 57 N N 1.827 120.610 118.700 0.138 0.000 2.398 57 N HA 0.081 4.822 4.740 0.001 0.000 0.188 57 N C -0.506 175.012 175.510 0.014 0.000 1.122 57 N CA 0.386 53.447 53.050 0.018 0.000 0.866 57 N CB -0.005 38.427 38.487 -0.091 0.000 0.970 57 N HN 0.603 nan 8.380 nan 0.000 0.462 58 H N 0.536 119.638 119.070 0.054 0.000 2.504 58 H HA 0.096 4.652 4.556 0.001 0.000 0.322 58 H C 0.828 176.087 175.328 -0.115 0.000 1.055 58 H CA -0.240 55.798 56.048 -0.017 0.000 1.231 58 H CB 2.199 31.888 29.762 -0.123 0.000 1.417 58 H HN 0.195 nan 8.280 nan 0.000 0.472 59 E N 3.318 123.405 120.200 -0.188 0.000 2.058 59 E HA -0.147 4.204 4.350 0.001 0.000 0.194 59 E C 2.000 178.407 176.600 -0.320 0.000 0.997 59 E CA 1.284 57.359 56.400 -0.543 0.000 0.801 59 E CB -0.113 29.043 29.700 -0.907 0.000 0.746 59 E HN 0.907 nan 8.360 nan 0.000 0.450 60 G N 0.611 109.272 108.800 -0.232 0.000 2.432 60 G HA2 -0.309 3.651 3.960 0.001 0.000 0.219 60 G HA3 -0.309 3.651 3.960 0.001 0.000 0.219 60 G C 1.409 176.129 174.900 -0.300 0.000 1.135 60 G CA 0.859 45.825 45.100 -0.223 0.000 0.767 60 G HN 0.401 nan 8.290 nan 0.000 0.550 61 E N -0.094 119.887 120.200 -0.365 0.000 2.072 61 E HA -0.010 4.340 4.350 0.001 0.000 0.190 61 E C 2.480 178.581 176.600 -0.831 0.000 0.982 61 E CA 0.311 56.312 56.400 -0.665 0.000 0.803 61 E CB -0.177 29.052 29.700 -0.785 0.000 0.755 61 E HN 0.436 nan 8.360 nan 0.000 0.453 62 L N 0.242 121.142 121.223 -0.538 0.000 2.042 62 L HA -0.205 4.135 4.340 0.001 0.000 0.210 62 L C 2.494 179.227 176.870 -0.229 0.000 1.076 62 L CA 0.806 55.471 54.840 -0.293 0.000 0.749 62 L CB -0.379 41.612 42.059 -0.113 0.000 0.893 62 L HN 0.119 nan 8.230 nan 0.000 0.432 63 V N -0.268 119.467 119.914 -0.299 0.000 2.295 63 V HA -0.307 3.814 4.120 0.001 0.000 0.246 63 V C 2.151 177.922 176.094 -0.538 0.000 1.049 63 V CA 1.961 64.033 62.300 -0.381 0.000 1.024 63 V CB -0.532 31.078 31.823 -0.354 0.000 0.648 63 V HN 0.440 nan 8.190 nan 0.000 0.447 64 D N -0.926 119.235 120.400 -0.398 0.000 2.133 64 D HA -0.198 4.443 4.640 0.001 0.000 0.195 64 D C 1.943 178.249 176.300 0.010 0.000 0.997 64 D CA 1.334 55.200 54.000 -0.224 0.000 0.840 64 D CB -0.256 40.434 40.800 -0.184 0.000 0.947 64 D HN 0.529 nan 8.370 nan 0.000 0.452 65 W N 0.875 122.097 121.300 -0.131 0.000 2.418 65 W HA 0.102 4.762 4.660 0.001 0.000 0.292 65 W C 2.358 178.812 176.519 -0.110 0.000 1.213 65 W CA -0.185 57.100 57.345 -0.101 0.000 1.283 65 W CB -1.093 28.307 29.460 -0.100 0.000 1.119 65 W HN 0.023 nan 8.180 nan 0.000 0.542 66 I N -0.559 120.057 120.570 0.077 0.000 2.163 66 I HA -0.352 3.819 4.170 0.001 0.000 0.243 66 I C 2.337 178.532 176.117 0.131 0.000 1.085 66 I CA 1.697 63.021 61.300 0.041 0.000 1.347 66 I CB -0.770 37.223 38.000 -0.012 0.000 1.044 66 I HN 0.046 nan 8.210 nan 0.000 0.408 67 H N -0.231 118.870 119.070 0.051 0.000 2.352 67 H HA -0.234 4.322 4.556 0.000 0.000 0.299 67 H C 2.246 177.613 175.328 0.064 0.000 1.097 67 H CA 1.389 57.465 56.048 0.047 0.000 1.311 67 H CB -0.004 29.781 29.762 0.038 0.000 1.377 67 H HN 0.412 nan 8.280 nan 0.000 0.504 68 E N 0.955 121.282 120.200 0.211 0.000 2.058 68 E HA -0.200 4.151 4.350 0.001 0.000 0.194 68 E C 2.461 179.154 176.600 0.157 0.000 0.997 68 E CA 0.902 57.401 56.400 0.165 0.000 0.801 68 E CB -0.072 29.721 29.700 0.156 0.000 0.746 68 E HN 0.459 nan 8.360 nan 0.000 0.450 69 A N 1.446 124.292 122.820 0.043 0.000 1.933 69 A HA -0.209 4.111 4.320 0.001 0.000 0.218 69 A C 2.172 179.837 177.584 0.134 0.000 1.175 69 A CA 1.583 53.623 52.037 0.005 0.000 0.628 69 A CB -0.623 18.291 19.000 -0.143 0.000 0.814 69 A HN 0.280 nan 8.150 nan 0.000 0.444 70 R N -0.441 120.127 120.500 0.113 0.000 2.105 70 R HA -0.084 4.257 4.340 0.001 0.000 0.239 70 R C 1.523 177.879 176.300 0.092 0.000 1.135 70 R CA 1.765 57.923 56.100 0.096 0.000 0.967 70 R CB -0.277 30.080 30.300 0.095 0.000 0.861 70 R HN 0.530 nan 8.270 nan 0.000 0.442 71 L N -0.522 120.767 121.223 0.110 0.000 2.463 71 L HA 0.125 4.465 4.340 0.001 0.000 0.219 71 L C 0.978 177.901 176.870 0.089 0.000 1.088 71 L CA 0.239 55.130 54.840 0.085 0.000 0.849 71 L CB 0.151 42.254 42.059 0.073 0.000 1.012 71 L HN 0.156 nan 8.230 nan 0.000 0.468 72 N N -2.153 116.641 118.700 0.158 0.000 2.166 72 N HA 0.115 4.856 4.740 0.001 0.000 0.213 72 N C -0.258 175.208 175.510 -0.073 0.000 1.222 72 N CA 0.083 53.180 53.050 0.079 0.000 0.900 72 N CB 0.728 39.274 38.487 0.099 0.000 1.055 72 N HN 0.235 nan 8.380 nan 0.000 0.515 73 H N -1.231 117.850 119.070 0.018 0.000 2.771 73 H HA 0.280 4.837 4.556 0.001 0.000 0.367 73 H C 0.959 176.297 175.328 0.018 0.000 1.172 73 H CA -1.004 55.053 56.048 0.015 0.000 1.186 73 H CB 1.414 31.184 29.762 0.013 0.000 1.790 73 H HN 0.057 nan 8.280 nan 0.000 0.556 74 C N -0.554 118.821 119.300 0.125 0.000 2.696 74 C HA 0.715 5.175 4.460 0.001 0.000 0.264 74 C C 0.946 175.979 174.990 0.073 0.000 1.288 74 C CA 0.454 59.517 59.018 0.075 0.000 1.717 74 C CB -1.216 26.553 27.740 0.048 0.000 1.893 74 C HN 0.905 nan 8.230 nan 0.000 0.577 75 G N -0.228 108.627 108.800 0.092 0.000 2.356 75 G HA2 0.523 4.483 3.960 0.001 0.000 0.294 75 G HA3 0.523 4.483 3.960 0.001 0.000 0.294 75 G C -1.958 172.974 174.900 0.052 0.000 1.423 75 G CA -0.667 44.470 45.100 0.061 0.000 0.806 75 G HN 0.255 nan 8.290 nan 0.000 0.527 76 I N 0.411 120.997 120.570 0.028 0.000 2.499 76 I HA 0.436 4.606 4.170 0.001 0.000 0.288 76 I C -0.495 175.623 176.117 0.002 0.000 1.048 76 I CA -1.057 60.246 61.300 0.005 0.000 1.062 76 I CB 2.317 40.315 38.000 -0.003 0.000 1.238 76 I HN 0.246 nan 8.210 nan 0.000 0.426 77 V N 7.316 127.230 119.914 0.000 0.000 2.398 77 V HA 0.486 4.606 4.120 0.001 0.000 0.286 77 V C -0.232 175.835 176.094 -0.045 0.000 1.026 77 V CA -0.518 61.773 62.300 -0.014 0.000 0.868 77 V CB 1.985 33.829 31.823 0.035 0.000 0.982 77 V HN 0.522 nan 8.190 nan 0.000 0.443 78 I N 4.587 125.105 120.570 -0.086 0.000 2.499 78 I HA 0.503 4.674 4.170 0.001 0.000 0.288 78 I C -0.885 175.127 176.117 -0.176 0.000 1.048 78 I CA -0.513 60.732 61.300 -0.091 0.000 1.062 78 I CB 1.919 39.891 38.000 -0.046 0.000 1.238 78 I HN 0.609 nan 8.210 nan 0.000 0.426 79 N N 9.348 127.956 118.700 -0.153 0.000 2.609 79 N HA 0.419 5.159 4.740 0.001 0.000 0.234 79 N C -2.228 173.234 175.510 -0.081 0.000 1.001 79 N CA -2.457 50.471 53.050 -0.203 0.000 0.926 79 N CB 1.388 39.798 38.487 -0.129 0.000 1.130 79 N HN 0.316 nan 8.380 nan 0.000 0.510 80 P HA 0.089 nan 4.420 nan 0.000 0.237 80 P C 0.495 177.807 177.300 0.020 0.000 1.178 80 P CA 0.514 63.630 63.100 0.027 0.000 0.766 80 P CB 0.117 31.852 31.700 0.057 0.000 0.876 81 A N 0.758 123.589 122.820 0.019 0.000 5.584 81 A HA -0.294 4.026 4.320 0.001 0.000 0.303 81 A C 2.021 179.574 177.584 -0.052 0.000 1.923 81 A CA 1.746 53.792 52.037 0.013 0.000 0.717 81 A CB -2.136 16.839 19.000 -0.043 0.000 1.281 81 A HN 0.299 nan 8.150 nan 0.000 0.379 82 A N -2.414 120.346 122.820 -0.100 0.000 1.986 82 A HA -0.063 4.257 4.320 0.001 0.000 0.220 82 A C 1.839 179.409 177.584 -0.023 0.000 1.171 82 A CA 2.437 54.462 52.037 -0.021 0.000 0.640 82 A CB -0.881 18.059 19.000 -0.101 0.000 0.811 82 A HN 1.031 nan 8.150 nan 0.000 0.451 83 Y N 0.446 120.756 120.300 0.017 0.000 2.574 83 Y HA -0.149 4.401 4.550 -0.001 0.000 0.294 83 Y C 2.743 178.643 175.900 0.001 0.000 1.142 83 Y CA 0.343 58.455 58.100 0.020 0.000 1.314 83 Y CB -0.133 38.328 38.460 0.002 0.000 0.991 83 Y HN 0.323 nan 8.280 nan 0.000 0.555 84 S N -0.693 115.003 115.700 -0.007 0.000 2.387 84 S HA -0.214 4.257 4.470 0.001 0.000 0.230 84 S C 1.276 175.825 174.600 -0.085 0.000 1.035 84 S CA 1.459 59.588 58.200 -0.118 0.000 1.014 84 S CB -0.325 62.650 63.200 -0.376 0.000 0.836 84 S HN 0.596 nan 8.310 nan 0.000 0.466 85 H N 0.175 119.380 119.070 0.225 0.000 2.562 85 H HA 0.184 4.741 4.556 0.001 0.000 0.267 85 H C 2.197 177.705 175.328 0.300 0.000 0.959 85 H CA 1.560 57.725 56.048 0.195 0.000 1.204 85 H CB -0.149 29.735 29.762 0.204 0.000 1.430 85 H HN 0.631 nan 8.280 nan 0.000 0.545 86 T N -3.466 111.344 114.554 0.426 0.000 2.954 86 T HA 0.119 4.469 4.350 0.001 0.000 0.252 86 T C 0.938 175.794 174.700 0.260 0.000 0.983 86 T CA -0.181 62.150 62.100 0.385 0.000 0.941 86 T CB 0.019 69.063 68.868 0.294 0.000 1.141 86 T HN 0.019 nan 8.240 nan 0.000 0.500 87 S N 1.542 117.376 115.700 0.224 0.000 2.464 87 S HA 0.447 4.918 4.470 0.001 0.000 0.313 87 S C 1.118 175.619 174.600 -0.165 0.000 1.078 87 S CA -0.589 57.601 58.200 -0.017 0.000 1.096 87 S CB 0.337 63.510 63.200 -0.044 0.000 1.032 87 S HN 0.265 nan 8.310 nan 0.000 0.498 88 V N 5.103 124.769 119.914 -0.413 0.000 2.626 88 V HA -0.116 4.005 4.120 0.001 0.000 0.252 88 V C 2.595 178.561 176.094 -0.213 0.000 1.067 88 V CA 1.974 63.990 62.300 -0.474 0.000 1.081 88 V CB -1.045 30.453 31.823 -0.542 0.000 0.686 88 V HN 0.880 nan 8.190 nan 0.000 0.468 89 A N 0.172 122.886 122.820 -0.177 0.000 1.902 89 A HA -0.172 4.148 4.320 0.001 0.000 0.217 89 A C 2.171 179.692 177.584 -0.106 0.000 1.181 89 A CA 1.833 53.791 52.037 -0.132 0.000 0.623 89 A CB -0.461 18.447 19.000 -0.153 0.000 0.818 89 A HN 0.497 nan 8.150 nan 0.000 0.443 90 I N -0.807 119.698 120.570 -0.107 0.000 2.315 90 I HA -0.198 3.972 4.170 0.001 0.000 0.248 90 I C 2.399 178.505 176.117 -0.018 0.000 1.117 90 I CA 0.971 62.231 61.300 -0.066 0.000 1.404 90 I CB -0.212 37.760 38.000 -0.046 0.000 1.071 90 I HN 0.419 nan 8.210 nan 0.000 0.419 91 L N 0.958 122.177 121.223 -0.007 0.000 1.989 91 L HA -0.268 4.073 4.340 0.001 0.000 0.211 91 L C 1.931 178.809 176.870 0.013 0.000 1.071 91 L CA 2.091 56.946 54.840 0.026 0.000 0.749 91 L CB -0.915 41.169 42.059 0.042 0.000 0.890 91 L HN 0.168 nan 8.230 nan 0.000 0.431 92 D N -0.029 120.363 120.400 -0.014 0.000 2.158 92 D HA -0.188 4.452 4.640 0.001 0.000 0.197 92 D C 2.200 178.524 176.300 0.039 0.000 0.995 92 D CA 1.605 55.608 54.000 0.004 0.000 0.846 92 D CB -0.281 40.512 40.800 -0.013 0.000 0.941 92 D HN 0.548 nan 8.370 nan 0.000 0.456 93 A N 0.462 123.307 122.820 0.041 0.000 1.877 93 A HA -0.131 4.189 4.320 0.001 0.000 0.216 93 A C 2.391 180.028 177.584 0.089 0.000 1.186 93 A CA 0.990 53.086 52.037 0.098 0.000 0.620 93 A CB -0.798 18.194 19.000 -0.014 0.000 0.822 93 A HN 0.233 nan 8.150 nan 0.000 0.443 94 L N -0.363 120.890 121.223 0.049 0.000 2.093 94 L HA -0.179 4.161 4.340 0.001 0.000 0.208 94 L C 2.146 179.045 176.870 0.048 0.000 1.085 94 L CA 1.026 55.895 54.840 0.048 0.000 0.755 94 L CB -0.644 41.438 42.059 0.038 0.000 0.904 94 L HN 0.338 nan 8.230 nan 0.000 0.435 95 N N -0.238 118.488 118.700 0.044 0.000 2.272 95 N HA -0.160 4.581 4.740 0.001 0.000 0.185 95 N C 1.880 177.410 175.510 0.034 0.000 1.014 95 N CA 1.826 54.898 53.050 0.036 0.000 0.870 95 N CB -0.361 38.145 38.487 0.030 0.000 0.975 95 N HN 0.451 nan 8.380 nan 0.000 0.433 96 T N -3.134 111.446 114.554 0.043 0.000 3.118 96 T HA 0.000 4.351 4.350 0.001 0.000 0.260 96 T C 1.252 175.972 174.700 0.033 0.000 1.139 96 T CA 0.229 62.347 62.100 0.030 0.000 1.085 96 T CB -0.687 68.194 68.868 0.022 0.000 0.934 96 T HN 0.099 nan 8.240 nan 0.000 0.518 97 C N 3.573 122.900 119.300 0.045 0.000 3.089 97 C HA 0.264 4.724 4.460 0.001 0.000 0.548 97 C C 0.430 175.439 174.990 0.033 0.000 1.205 97 C CA -1.682 57.362 59.018 0.044 0.000 1.398 97 C CB -2.198 25.573 27.740 0.052 0.000 1.764 97 C HN 0.508 nan 8.230 nan 0.000 0.638 98 D N 1.272 121.687 120.400 0.025 0.000 2.581 98 D HA 0.174 4.815 4.640 0.001 0.000 0.238 98 D C 1.332 177.645 176.300 0.021 0.000 1.145 98 D CA 1.864 55.877 54.000 0.021 0.000 0.866 98 D CB 0.584 41.393 40.800 0.015 0.000 1.151 98 D HN 0.761 nan 8.370 nan 0.000 0.500 99 G N 2.003 110.816 108.800 0.021 0.000 2.205 99 G HA2 -0.309 3.651 3.960 0.001 0.000 0.261 99 G HA3 -0.309 3.651 3.960 0.001 0.000 0.261 99 G C 0.272 175.186 174.900 0.024 0.000 0.980 99 G CA 0.061 45.173 45.100 0.020 0.000 0.632 99 G HN 0.481 nan 8.290 nan 0.000 0.533 100 L N 3.063 124.303 121.223 0.028 0.000 2.331 100 L HA 0.606 4.947 4.340 0.001 0.000 0.278 100 L C -1.619 175.268 176.870 0.029 0.000 1.106 100 L CA -2.170 52.690 54.840 0.033 0.000 0.824 100 L CB 0.558 42.642 42.059 0.041 0.000 1.142 100 L HN -0.010 nan 8.230 nan 0.000 0.443 101 P HA 0.177 nan 4.420 nan 0.000 0.276 101 P C -1.351 175.962 177.300 0.022 0.000 1.235 101 P CA -0.104 63.009 63.100 0.022 0.000 0.772 101 P CB 1.153 32.864 31.700 0.018 0.000 0.871 102 V N 4.210 124.134 119.914 0.018 0.000 2.577 102 V HA 0.341 4.461 4.120 0.001 0.000 0.303 102 V C -0.099 175.998 176.094 0.006 0.000 1.042 102 V CA -0.686 61.622 62.300 0.013 0.000 0.872 102 V CB 2.450 34.283 31.823 0.017 0.000 0.998 102 V HN 0.255 nan 8.190 nan 0.000 0.423 103 V N 3.688 123.600 119.914 -0.005 0.000 2.531 103 V HA 0.459 4.580 4.120 0.001 0.000 0.301 103 V C -0.168 175.894 176.094 -0.053 0.000 1.034 103 V CA -0.625 61.666 62.300 -0.015 0.000 0.865 103 V CB 1.912 33.732 31.823 -0.004 0.000 0.995 103 V HN 0.966 nan 8.190 nan 0.000 0.424 104 E N 3.684 123.847 120.200 -0.062 0.000 2.227 104 E HA 0.623 4.973 4.350 0.001 0.000 0.282 104 E C -1.538 174.935 176.600 -0.212 0.000 1.015 104 E CA -0.384 55.935 56.400 -0.136 0.000 0.823 104 E CB 1.801 31.460 29.700 -0.068 0.000 1.081 104 E HN 0.481 nan 8.360 nan 0.000 0.396 105 V N 5.124 124.805 119.914 -0.388 0.000 2.604 105 V HA 0.320 4.440 4.120 0.001 0.000 0.305 105 V C -0.700 174.996 176.094 -0.664 0.000 1.043 105 V CA -0.826 61.208 62.300 -0.444 0.000 0.888 105 V CB 1.761 33.211 31.823 -0.623 0.000 0.995 105 V HN 0.705 nan 8.190 nan 0.000 0.429 106 H N 4.271 123.285 119.070 -0.094 0.000 2.529 106 H HA 0.501 5.059 4.556 0.002 0.000 0.348 106 H C 0.761 176.092 175.328 0.006 0.000 1.079 106 H CA -0.554 55.478 56.048 -0.027 0.000 1.198 106 H CB 2.503 32.263 29.762 -0.004 0.000 1.521 106 H HN 0.500 nan 8.280 nan 0.000 0.514 107 I N 1.147 121.830 120.570 0.188 0.000 2.202 107 I HA -0.187 3.983 4.170 0.001 0.000 0.242 107 I C 1.242 177.427 176.117 0.113 0.000 1.091 107 I CA 0.976 62.392 61.300 0.194 0.000 1.368 107 I CB 0.049 38.257 38.000 0.346 0.000 1.058 107 I HN 0.401 nan 8.210 nan 0.000 0.410 108 S N 1.034 116.784 115.700 0.084 0.000 2.632 108 S HA 0.142 4.612 4.470 0.001 0.000 0.271 108 S C 0.114 174.696 174.600 -0.030 0.000 1.260 108 S CA -0.739 57.406 58.200 -0.091 0.000 1.010 108 S CB 1.201 64.251 63.200 -0.249 0.000 0.965 108 S HN 0.216 nan 8.310 nan 0.000 0.534 109 N N 1.614 120.276 118.700 -0.063 0.000 2.448 109 N HA 0.100 4.841 4.740 0.001 0.000 0.250 109 N C 1.154 176.585 175.510 -0.131 0.000 1.136 109 N CA -0.798 52.229 53.050 -0.037 0.000 0.953 109 N CB -0.333 38.148 38.487 -0.010 0.000 1.251 109 N HN 0.786 nan 8.380 nan 0.000 0.502 110 I N 0.467 120.890 120.570 -0.245 0.000 2.530 110 I HA -0.206 3.964 4.170 0.001 0.000 0.257 110 I C 1.004 176.834 176.117 -0.479 0.000 1.179 110 I CA 1.107 62.182 61.300 -0.376 0.000 1.440 110 I CB -0.349 37.349 38.000 -0.503 0.000 1.087 110 I HN 0.386 nan 8.210 nan 0.000 0.440 111 H N 1.519 120.408 119.070 -0.302 0.000 2.521 111 H HA 0.002 4.557 4.556 -0.002 0.000 0.286 111 H C 1.288 176.327 175.328 -0.482 0.000 1.034 111 H CA 1.064 56.784 56.048 -0.547 0.000 1.278 111 H CB -0.079 29.452 29.762 -0.385 0.000 1.386 111 H HN 0.657 nan 8.280 nan 0.000 0.567 112 Q N 0.354 120.055 119.800 -0.166 0.000 2.280 112 Q HA 0.151 4.491 4.340 0.001 0.000 0.201 112 Q C 0.616 176.583 176.000 -0.056 0.000 0.890 112 Q CA -0.080 55.668 55.803 -0.092 0.000 0.947 112 Q CB 0.935 29.632 28.738 -0.068 0.000 1.081 112 Q HN 0.327 nan 8.270 nan 0.000 0.502 113 R N 0.274 120.740 120.500 -0.057 0.000 2.917 113 R HA 0.300 4.641 4.340 0.001 0.000 0.220 113 R C -0.324 175.936 176.300 -0.067 0.000 1.485 113 R CA -0.919 55.134 56.100 -0.079 0.000 1.037 113 R CB 0.491 30.696 30.300 -0.159 0.000 1.929 113 R HN -0.006 nan 8.270 nan 0.000 0.526 114 E N 1.532 121.575 120.200 -0.262 0.000 2.437 114 E HA -0.033 4.318 4.350 0.001 0.000 0.263 114 E C -1.871 174.337 176.600 -0.654 0.000 1.030 114 E CA -0.765 55.405 56.400 -0.383 0.000 0.934 114 E CB 0.117 29.547 29.700 -0.451 0.000 0.943 114 E HN 0.256 nan 8.360 nan 0.000 0.444 115 P HA -0.191 nan 4.420 nan 0.000 0.216 115 P C 0.809 177.744 177.300 -0.608 0.000 1.150 115 P CA 1.177 63.729 63.100 -0.914 0.000 0.843 115 P CB -0.053 31.422 31.700 -0.374 0.000 0.787 116 F N -0.835 118.944 119.950 -0.286 0.000 2.333 116 F HA -0.012 4.512 4.527 -0.005 0.000 0.300 116 F C 1.745 177.350 175.800 -0.325 0.000 1.083 116 F CA 0.719 58.611 58.000 -0.180 0.000 1.395 116 F CB -1.189 37.736 39.000 -0.125 0.000 1.056 116 F HN -0.239 nan 8.300 nan 0.000 0.529 117 R N -0.207 119.684 120.500 -1.014 0.000 2.299 117 R HA 0.040 4.381 4.340 0.001 0.000 0.197 117 R C 1.547 177.538 176.300 -0.516 0.000 0.971 117 R CA 0.591 56.063 56.100 -1.047 0.000 1.030 117 R CB -0.633 29.159 30.300 -0.848 0.000 0.932 117 R HN 0.569 nan 8.270 nan 0.000 0.477 118 H N -0.674 118.039 119.070 -0.596 0.000 2.462 118 H HA 0.009 4.566 4.556 0.002 0.000 0.292 118 H C 0.162 175.113 175.328 -0.629 0.000 1.049 118 H CA 0.261 55.912 56.048 -0.662 0.000 1.334 118 H CB 0.284 29.605 29.762 -0.734 0.000 1.404 118 H HN 0.215 nan 8.280 nan 0.000 0.544 119 H N 0.137 119.232 119.070 0.042 0.000 2.463 119 H HA 0.321 4.881 4.556 0.005 0.000 0.332 119 H C -0.363 175.021 175.328 0.093 0.000 1.127 119 H CA -0.346 55.722 56.048 0.034 0.000 1.238 119 H CB 2.119 31.859 29.762 -0.037 0.000 1.478 119 H HN 0.019 nan 8.280 nan 0.000 0.499 120 S N 2.300 118.065 115.700 0.109 0.000 2.594 120 S HA 0.202 4.673 4.470 0.001 0.000 0.296 120 S C 0.247 174.859 174.600 0.020 0.000 1.124 120 S CA -0.636 57.603 58.200 0.066 0.000 1.011 120 S CB 0.585 63.843 63.200 0.097 0.000 1.016 120 S HN 0.528 nan 8.310 nan 0.000 0.485 121 Y N 3.162 123.532 120.300 0.116 0.000 2.293 121 Y HA -0.083 4.467 4.550 0.001 0.000 0.291 121 Y C 2.378 178.320 175.900 0.069 0.000 1.137 121 Y CA 1.241 59.392 58.100 0.086 0.000 1.202 121 Y CB -0.118 38.383 38.460 0.068 0.000 0.990 121 Y HN 0.593 nan 8.280 nan 0.000 0.537 122 V N -1.009 119.031 119.914 0.211 0.000 2.407 122 V HA -0.292 3.828 4.120 0.001 0.000 0.248 122 V C 2.047 178.208 176.094 0.112 0.000 1.055 122 V CA 2.103 64.484 62.300 0.135 0.000 1.049 122 V CB -0.758 31.125 31.823 0.099 0.000 0.662 122 V HN 0.343 nan 8.190 nan 0.000 0.455 123 S N -0.533 115.238 115.700 0.118 0.000 2.469 123 S HA -0.228 4.243 4.470 0.001 0.000 0.238 123 S C 1.863 176.516 174.600 0.088 0.000 0.998 123 S CA 1.022 59.282 58.200 0.100 0.000 0.957 123 S CB -0.306 62.960 63.200 0.110 0.000 0.764 123 S HN 0.694 nan 8.310 nan 0.000 0.514 124 Q N 0.176 120.037 119.800 0.102 0.000 2.291 124 Q HA -0.020 4.320 4.340 0.001 0.000 0.205 124 Q C 2.253 178.298 176.000 0.075 0.000 0.970 124 Q CA 0.926 56.785 55.803 0.093 0.000 0.876 124 Q CB 0.013 28.825 28.738 0.123 0.000 0.935 124 Q HN 0.267 nan 8.270 nan 0.000 0.455 125 R N 0.463 121.006 120.500 0.072 0.000 2.194 125 R HA 0.233 4.574 4.340 0.001 0.000 0.194 125 R C -0.077 176.250 176.300 0.045 0.000 0.985 125 R CA 0.701 56.834 56.100 0.055 0.000 1.104 125 R CB -0.234 30.098 30.300 0.053 0.000 1.092 125 R HN 0.053 nan 8.270 nan 0.000 0.555 126 A N 1.832 124.680 122.820 0.046 0.000 2.587 126 A HA -0.034 4.286 4.320 0.001 0.000 0.235 126 A C 0.280 177.882 177.584 0.030 0.000 1.044 126 A CA 0.613 52.669 52.037 0.033 0.000 0.754 126 A CB -0.000 19.017 19.000 0.029 0.000 0.968 126 A HN 0.528 nan 8.150 nan 0.000 0.509 127 D N 1.909 122.322 120.400 0.022 0.000 2.097 127 D HA -0.003 4.637 4.640 0.001 0.000 0.197 127 D C 1.048 177.358 176.300 0.017 0.000 0.984 127 D CA 1.974 55.986 54.000 0.019 0.000 0.826 127 D CB 0.079 40.887 40.800 0.014 0.000 0.973 127 D HN 0.695 nan 8.370 nan 0.000 0.460 128 G N -0.293 108.516 108.800 0.016 0.000 2.524 128 G HA2 0.514 4.474 3.960 0.001 0.000 0.310 128 G HA3 0.514 4.474 3.960 0.001 0.000 0.310 128 G C -1.216 173.697 174.900 0.022 0.000 1.279 128 G CA -0.349 44.761 45.100 0.016 0.000 0.974 128 G HN -0.042 nan 8.290 nan 0.000 0.484 129 V N 0.974 120.909 119.914 0.035 0.000 2.577 129 V HA 0.558 4.679 4.120 0.001 0.000 0.303 129 V C -0.554 175.582 176.094 0.070 0.000 1.042 129 V CA -0.713 61.620 62.300 0.055 0.000 0.872 129 V CB 1.739 33.618 31.823 0.093 0.000 0.998 129 V HN 0.587 nan 8.190 nan 0.000 0.423 130 V N 3.638 123.591 119.914 0.065 0.000 2.487 130 V HA 0.912 5.032 4.120 0.001 0.000 0.298 130 V C 0.100 176.263 176.094 0.114 0.000 1.028 130 V CA -0.309 62.050 62.300 0.099 0.000 0.860 130 V CB 1.717 33.615 31.823 0.125 0.000 0.991 130 V HN 1.058 nan 8.190 nan 0.000 0.427 131 A N 3.071 125.979 122.820 0.147 0.000 2.449 131 A HA 0.798 5.118 4.320 0.001 0.000 0.302 131 A C 0.757 178.413 177.584 0.120 0.000 1.048 131 A CA -0.022 52.114 52.037 0.165 0.000 0.708 131 A CB 1.634 20.749 19.000 0.192 0.000 1.274 131 A HN 2.058 nan 8.150 nan 0.000 0.410 132 G N -0.239 108.616 108.800 0.092 0.000 2.153 132 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 132 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 132 G C 0.621 175.560 174.900 0.064 0.000 0.994 132 G CA 0.519 45.652 45.100 0.054 0.000 0.698 132 G HN 1.282 nan 8.290 nan 0.000 0.521 133 C N 1.111 120.462 119.300 0.085 0.000 2.525 133 C HA 0.619 5.079 4.460 0.001 0.000 0.313 133 C C 1.977 176.976 174.990 0.015 0.000 1.311 133 C CA 0.209 59.277 59.018 0.084 0.000 1.725 133 C CB -1.452 26.396 27.740 0.179 0.000 1.926 133 C HN 1.919 nan 8.230 nan 0.000 0.595 134 G N 1.346 110.168 108.800 0.037 0.000 2.692 134 G HA2 -0.238 3.722 3.960 0.001 0.000 0.248 134 G HA3 -0.238 3.722 3.960 0.001 0.000 0.248 134 G C 0.798 175.749 174.900 0.085 0.000 1.340 134 G CA 0.404 45.535 45.100 0.052 0.000 0.896 134 G HN 1.046 nan 8.290 nan 0.000 0.570 135 V N -2.108 117.875 119.914 0.114 0.000 2.688 135 V HA -0.154 3.966 4.120 0.001 0.000 0.256 135 V C 2.466 178.622 176.094 0.102 0.000 1.084 135 V CA 3.072 65.483 62.300 0.185 0.000 1.103 135 V CB -0.732 31.144 31.823 0.087 0.000 0.688 135 V HN 0.915 nan 8.190 nan 0.000 0.480 136 Q N 1.171 120.926 119.800 -0.075 0.000 2.291 136 Q HA -0.082 4.258 4.340 0.001 0.000 0.206 136 Q C 2.144 177.784 176.000 -0.600 0.000 0.976 136 Q CA 1.621 57.233 55.803 -0.319 0.000 0.875 136 Q CB -0.614 27.898 28.738 -0.378 0.000 0.927 136 Q HN 0.755 nan 8.270 nan 0.000 0.450 137 G N -0.410 108.202 108.800 -0.313 0.000 2.450 137 G HA2 -0.268 3.692 3.960 0.001 0.000 0.220 137 G HA3 -0.268 3.692 3.960 0.001 0.000 0.220 137 G C 0.747 175.576 174.900 -0.120 0.000 1.130 137 G CA 0.758 45.727 45.100 -0.218 0.000 0.760 137 G HN 0.428 nan 8.290 nan 0.000 0.557 138 Y N 0.197 120.441 120.300 -0.094 0.000 2.293 138 Y HA -0.025 4.526 4.550 0.001 0.000 0.291 138 Y C 2.940 178.837 175.900 -0.005 0.000 1.137 138 Y CA 0.654 58.746 58.100 -0.012 0.000 1.202 138 Y CB -0.133 38.345 38.460 0.030 0.000 0.990 138 Y HN 0.061 nan 8.280 nan 0.000 0.537 139 V N -0.586 119.377 119.914 0.080 0.000 2.358 139 V HA -0.288 3.833 4.120 0.001 0.000 0.246 139 V C 2.012 178.211 176.094 0.174 0.000 1.047 139 V CA 1.670 64.014 62.300 0.073 0.000 1.035 139 V CB -0.822 30.994 31.823 -0.012 0.000 0.658 139 V HN 0.391 nan 8.190 nan 0.000 0.452 140 F N 1.008 121.001 119.950 0.070 0.000 2.134 140 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 140 F C 2.520 178.325 175.800 0.008 0.000 1.097 140 F CA 0.903 58.922 58.000 0.030 0.000 1.264 140 F CB -0.797 38.215 39.000 0.019 0.000 1.001 140 F HN 0.302 nan 8.300 nan 0.000 0.479 141 G N 0.205 109.119 108.800 0.189 0.000 2.418 141 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 141 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 141 G C 1.662 176.609 174.900 0.078 0.000 1.158 141 G CA 1.046 46.201 45.100 0.092 0.000 0.771 141 G HN 0.213 nan 8.290 nan 0.000 0.545 142 V N 0.786 120.761 119.914 0.102 0.000 2.343 142 V HA -0.184 3.936 4.120 0.001 0.000 0.247 142 V C 2.661 178.745 176.094 -0.017 0.000 1.051 142 V CA 2.244 64.585 62.300 0.069 0.000 1.036 142 V CB -0.561 31.328 31.823 0.110 0.000 0.654 142 V HN 0.474 nan 8.190 nan 0.000 0.451 143 E N -0.203 119.993 120.200 -0.007 0.000 2.110 143 E HA -0.271 4.079 4.350 0.001 0.000 0.193 143 E C 2.385 178.913 176.600 -0.121 0.000 0.988 143 E CA 1.273 57.582 56.400 -0.151 0.000 0.804 143 E CB -0.155 29.549 29.700 0.006 0.000 0.745 143 E HN 0.332 nan 8.360 nan 0.000 0.458 144 R N 0.908 121.389 120.500 -0.031 0.000 2.073 144 R HA -0.083 4.257 4.340 0.001 0.000 0.229 144 R C 2.015 178.298 176.300 -0.029 0.000 1.120 144 R CA 1.024 57.109 56.100 -0.026 0.000 0.967 144 R CB -0.388 29.912 30.300 0.000 0.000 0.862 144 R HN 0.080 nan 8.270 nan 0.000 0.436 145 I N 1.000 121.560 120.570 -0.017 0.000 2.163 145 I HA -0.191 3.980 4.170 0.001 0.000 0.243 145 I C 2.219 178.320 176.117 -0.026 0.000 1.085 145 I CA 1.710 63.005 61.300 -0.007 0.000 1.347 145 I CB -1.606 36.402 38.000 0.013 0.000 1.044 145 I HN 0.282 nan 8.210 nan 0.000 0.408 146 A N 0.671 123.447 122.820 -0.073 0.000 1.940 146 A HA -0.140 4.181 4.320 0.001 0.000 0.219 146 A C 2.540 180.083 177.584 -0.067 0.000 1.176 146 A CA 2.088 54.069 52.037 -0.093 0.000 0.631 146 A CB -0.750 18.095 19.000 -0.259 0.000 0.814 146 A HN 0.436 nan 8.150 nan 0.000 0.446 147 A N -0.636 122.138 122.820 -0.076 0.000 1.929 147 A HA 0.083 4.403 4.320 0.001 0.000 0.216 147 A C 2.127 179.701 177.584 -0.017 0.000 1.176 147 A CA 1.365 53.378 52.037 -0.040 0.000 0.628 147 A CB -0.425 18.550 19.000 -0.041 0.000 0.816 147 A HN 0.457 nan 8.150 nan 0.000 0.444 148 L N -1.219 119.995 121.223 -0.015 0.000 2.209 148 L HA 0.036 4.377 4.340 0.001 0.000 0.207 148 L C 2.340 179.212 176.870 0.003 0.000 1.094 148 L CA 0.737 55.575 54.840 -0.004 0.000 0.790 148 L CB -0.175 41.883 42.059 -0.001 0.000 0.932 148 L HN 0.376 nan 8.230 nan 0.000 0.447 149 A N -0.056 122.767 122.820 0.004 0.000 2.359 149 A HA 0.508 4.828 4.320 0.001 0.000 0.240 149 A C 0.728 178.319 177.584 0.013 0.000 1.306 149 A CA 0.482 52.526 52.037 0.012 0.000 0.898 149 A CB -0.631 18.379 19.000 0.018 0.000 0.956 149 A HN 0.343 nan 8.150 nan 0.000 0.497 150 G N 0.000 108.806 108.800 0.010 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 150 G CA 0.000 45.108 45.100 0.014 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925