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 3bnv_1_D DATA FIRST_RESID 12 DATA SEQUENCE QLEEYASAED ISRVRAELLT CPELNTSLAG TIIEIDKNYA KSILITTSEX DATA SEQUENCE VADDQGLIFD AFIFAAANYV AQASINKEFS VIIGSKCFFY APLKLGDVLE DATA SEQUENCE LEAHALFDET SKKRDVKVVG HVKEIKXFEG TIQVVSTDEH IFK 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.092 176.000 0.153 0.000 1.003 12 Q CA 0.000 55.857 55.803 0.089 0.000 1.022 12 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 13 L N 1.448 122.749 121.223 0.130 0.000 2.083 13 L HA -0.083 4.257 4.340 0.000 0.000 0.209 13 L C 2.001 178.962 176.870 0.153 0.000 1.083 13 L CA 2.037 56.980 54.840 0.171 0.000 0.752 13 L CB -0.774 41.344 42.059 0.099 0.000 0.899 13 L HN 0.452 nan 8.230 nan 0.000 0.433 14 E N -0.362 119.880 120.200 0.071 0.000 2.463 14 E HA -0.210 4.140 4.350 0.000 0.000 0.201 14 E C 1.629 178.209 176.600 -0.033 0.000 1.045 14 E CA 0.417 56.831 56.400 0.025 0.000 0.872 14 E CB 0.056 29.763 29.700 0.012 0.000 0.797 14 E HN 0.618 nan 8.360 nan 0.000 0.538 15 E N -0.535 119.610 120.200 -0.092 0.000 2.285 15 E HA -0.115 4.235 4.350 0.000 0.000 0.194 15 E C 0.900 177.228 176.600 -0.455 0.000 0.997 15 E CA 0.739 56.947 56.400 -0.320 0.000 0.845 15 E CB 0.154 29.543 29.700 -0.518 0.000 0.782 15 E HN 0.409 nan 8.360 nan 0.000 0.491 16 Y N -0.543 119.761 120.300 0.007 0.000 2.498 16 Y HA 0.401 4.951 4.550 0.001 0.000 0.259 16 Y C 0.558 176.461 175.900 0.004 0.000 1.086 16 Y CA -0.130 57.974 58.100 0.006 0.000 1.287 16 Y CB 1.129 39.593 38.460 0.007 0.000 1.146 16 Y HN -0.102 nan 8.280 nan 0.000 0.523 17 A N -0.131 122.760 122.820 0.117 0.000 2.604 17 A HA 0.563 4.883 4.320 0.000 0.000 0.295 17 A C -0.421 177.188 177.584 0.041 0.000 1.067 17 A CA -0.547 51.532 52.037 0.069 0.000 0.683 17 A CB 0.407 19.448 19.000 0.069 0.000 1.281 17 A HN 0.063 nan 8.150 nan 0.000 0.407 18 S N 0.827 116.543 115.700 0.026 0.000 2.600 18 S HA 0.533 5.003 4.470 0.000 0.000 0.265 18 S C 1.392 176.004 174.600 0.020 0.000 1.325 18 S CA 0.178 58.388 58.200 0.017 0.000 1.002 18 S CB 1.233 64.439 63.200 0.011 0.000 0.921 18 S HN 2.121 nan 8.310 nan 0.000 0.554 19 A N 0.929 123.759 122.820 0.016 0.000 1.883 19 A HA -0.143 4.178 4.320 0.000 0.000 0.217 19 A C 2.145 179.738 177.584 0.014 0.000 1.186 19 A CA 1.851 53.897 52.037 0.016 0.000 0.624 19 A CB -1.384 17.624 19.000 0.013 0.000 0.822 19 A HN 1.046 nan 8.150 nan 0.000 0.444 20 E N -0.079 120.127 120.200 0.012 0.000 2.021 20 E HA -0.320 4.030 4.350 0.000 0.000 0.200 20 E C 1.613 178.220 176.600 0.011 0.000 1.015 20 E CA 1.867 58.273 56.400 0.010 0.000 0.824 20 E CB -0.335 29.371 29.700 0.009 0.000 0.762 20 E HN 0.540 nan 8.360 nan 0.000 0.454 21 D N 0.203 120.612 120.400 0.014 0.000 2.177 21 D HA -0.219 4.421 4.640 0.000 0.000 0.189 21 D C 2.002 178.309 176.300 0.011 0.000 1.002 21 D CA 1.887 55.896 54.000 0.015 0.000 0.845 21 D CB -0.310 40.502 40.800 0.020 0.000 0.960 21 D HN 0.255 nan 8.370 nan 0.000 0.447 22 I N 0.175 120.753 120.570 0.014 0.000 2.194 22 I HA -0.305 3.865 4.170 0.000 0.000 0.246 22 I C 2.380 178.503 176.117 0.010 0.000 1.093 22 I CA 1.113 62.420 61.300 0.011 0.000 1.355 22 I CB -0.111 37.901 38.000 0.020 0.000 1.046 22 I HN -0.051 nan 8.210 nan 0.000 0.413 23 S N -0.379 115.328 115.700 0.011 0.000 2.387 23 S HA -0.165 4.305 4.470 0.000 0.000 0.226 23 S C 2.038 176.643 174.600 0.007 0.000 1.026 23 S CA 1.052 59.258 58.200 0.010 0.000 0.972 23 S CB -0.228 62.978 63.200 0.010 0.000 0.814 23 S HN 0.324 nan 8.310 nan 0.000 0.477 24 R N 0.966 121.470 120.500 0.006 0.000 2.080 24 R HA -0.085 4.256 4.340 0.000 0.000 0.236 24 R C 2.069 178.370 176.300 0.001 0.000 1.137 24 R CA 1.582 57.685 56.100 0.005 0.000 0.943 24 R CB -0.625 29.679 30.300 0.007 0.000 0.846 24 R HN 0.213 nan 8.270 nan 0.000 0.431 25 V N 1.032 120.945 119.914 -0.003 0.000 2.282 25 V HA -0.285 3.835 4.120 0.000 0.000 0.249 25 V C 2.466 178.554 176.094 -0.009 0.000 1.057 25 V CA 2.218 64.510 62.300 -0.014 0.000 1.032 25 V CB -0.599 31.206 31.823 -0.030 0.000 0.645 25 V HN 0.335 nan 8.190 nan 0.000 0.447 26 R N 0.617 121.117 120.500 0.000 0.000 2.139 26 R HA -0.134 4.207 4.340 0.000 0.000 0.243 26 R C 2.047 178.350 176.300 0.005 0.000 1.145 26 R CA 1.738 57.843 56.100 0.010 0.000 0.976 26 R CB -0.868 29.442 30.300 0.017 0.000 0.866 26 R HN 0.530 nan 8.270 nan 0.000 0.449 27 A N 0.388 123.209 122.820 0.002 0.000 2.066 27 A HA -0.089 4.231 4.320 0.000 0.000 0.218 27 A C 1.313 178.895 177.584 -0.005 0.000 1.157 27 A CA 1.336 53.373 52.037 -0.000 0.000 0.670 27 A CB -0.293 18.708 19.000 0.001 0.000 0.804 27 A HN 0.614 nan 8.150 nan 0.000 0.453 28 E N -0.870 119.326 120.200 -0.008 0.000 2.538 28 E HA 0.336 4.686 4.350 0.000 0.000 0.207 28 E C -0.058 176.530 176.600 -0.020 0.000 1.002 28 E CA -0.421 55.972 56.400 -0.013 0.000 0.952 28 E CB -0.043 29.651 29.700 -0.010 0.000 1.031 28 E HN 0.387 nan 8.360 nan 0.000 0.476 29 L N 2.278 123.491 121.223 -0.016 0.000 2.313 29 L HA 0.226 4.566 4.340 0.000 0.000 0.282 29 L C 0.657 177.514 176.870 -0.022 0.000 1.092 29 L CA -0.142 54.688 54.840 -0.016 0.000 0.831 29 L CB 0.874 42.937 42.059 0.007 0.000 1.159 29 L HN 0.340 nan 8.230 nan 0.000 0.442 30 L N 2.311 123.508 121.223 -0.042 0.000 2.470 30 L HA 0.100 4.440 4.340 0.000 0.000 0.219 30 L C 1.298 178.120 176.870 -0.081 0.000 1.071 30 L CA 0.159 54.953 54.840 -0.077 0.000 0.850 30 L CB 0.070 42.059 42.059 -0.117 0.000 1.040 30 L HN 0.553 nan 8.230 nan 0.000 0.475 31 T N -0.705 113.823 114.554 -0.043 0.000 2.918 31 T HA 0.058 4.408 4.350 0.000 0.000 0.302 31 T C 0.775 175.492 174.700 0.029 0.000 1.045 31 T CA -0.298 61.791 62.100 -0.019 0.000 1.114 31 T CB 0.197 69.071 68.868 0.010 0.000 0.965 31 T HN 0.441 nan 8.240 nan 0.000 0.540 32 C N 6.081 125.381 119.300 -0.001 0.000 4.028 32 C HA -0.079 4.381 4.460 0.000 0.000 0.300 32 C C -0.568 174.400 174.990 -0.037 0.000 1.399 32 C CA -0.291 58.708 59.018 -0.031 0.000 2.051 32 C CB -2.193 25.496 27.740 -0.085 0.000 1.318 32 C HN 0.801 nan 8.230 nan 0.000 0.696 33 P HA -0.126 nan 4.420 nan 0.000 0.221 33 P C 1.150 178.437 177.300 -0.022 0.000 1.145 33 P CA 1.686 64.779 63.100 -0.011 0.000 0.795 33 P CB 0.151 31.844 31.700 -0.012 0.000 0.775 34 E N -0.946 119.235 120.200 -0.032 0.000 2.498 34 E HA 0.103 4.453 4.350 0.000 0.000 0.203 34 E C 0.680 177.244 176.600 -0.062 0.000 1.013 34 E CA -0.680 55.702 56.400 -0.030 0.000 0.927 34 E CB -0.163 29.532 29.700 -0.009 0.000 1.012 34 E HN 0.199 nan 8.360 nan 0.000 0.482 35 L N 2.797 123.947 121.223 -0.122 0.000 2.525 35 L HA -0.000 4.340 4.340 0.000 0.000 0.278 35 L C 0.324 177.102 176.870 -0.154 0.000 1.218 35 L CA 0.188 54.912 54.840 -0.192 0.000 0.878 35 L CB 0.264 42.064 42.059 -0.432 0.000 1.127 35 L HN -0.154 nan 8.230 nan 0.000 0.492 36 N N 2.905 121.543 118.700 -0.104 0.000 2.406 36 N HA -0.059 4.681 4.740 0.000 0.000 0.274 36 N C 0.794 176.267 175.510 -0.063 0.000 1.249 36 N CA 0.587 53.602 53.050 -0.058 0.000 0.951 36 N CB 0.815 39.292 38.487 -0.016 0.000 1.241 36 N HN 0.811 nan 8.380 nan 0.000 0.485 37 T N 1.109 115.637 114.554 -0.042 0.000 3.007 37 T HA -0.076 4.274 4.350 0.000 0.000 0.270 37 T C 1.418 176.139 174.700 0.034 0.000 1.107 37 T CA 1.541 63.643 62.100 0.003 0.000 1.118 37 T CB 0.068 68.964 68.868 0.046 0.000 0.889 37 T HN 0.631 nan 8.240 nan 0.000 0.506 38 S N -0.139 115.573 115.700 0.020 0.000 2.593 38 S HA 0.171 4.641 4.470 0.000 0.000 0.217 38 S C 1.362 175.977 174.600 0.025 0.000 0.966 38 S CA -0.033 58.179 58.200 0.020 0.000 0.914 38 S CB 0.031 63.236 63.200 0.008 0.000 0.776 38 S HN 0.266 nan 8.310 nan 0.000 0.523 39 L N 0.039 121.295 121.223 0.055 0.000 2.642 39 L HA 0.584 4.925 4.340 0.000 0.000 0.233 39 L C 1.975 178.951 176.870 0.176 0.000 1.077 39 L CA 0.639 55.557 54.840 0.131 0.000 0.879 39 L CB -0.263 41.901 42.059 0.176 0.000 1.151 39 L HN 0.396 nan 8.230 nan 0.000 0.495 40 A N -1.575 121.301 122.820 0.094 0.000 2.419 40 A HA 0.663 4.984 4.320 0.000 0.000 0.233 40 A C 1.017 178.707 177.584 0.178 0.000 1.217 40 A CA 0.452 52.549 52.037 0.101 0.000 0.944 40 A CB 0.092 19.068 19.000 -0.041 0.000 1.025 40 A HN 0.391 nan 8.150 nan 0.000 0.524 41 G N -1.548 107.340 108.800 0.148 0.000 2.592 41 G HA2 0.142 4.103 3.960 0.000 0.000 0.684 41 G HA3 0.142 4.103 3.960 0.000 0.000 0.684 41 G C -0.489 174.543 174.900 0.219 0.000 1.291 41 G CA -0.331 44.852 45.100 0.137 0.000 0.891 41 G HN 0.638 nan 8.290 nan 0.000 0.544 42 T N 1.151 115.767 114.554 0.103 0.000 2.824 42 T HA 0.568 4.919 4.350 0.000 0.000 0.282 42 T C 0.603 175.264 174.700 -0.065 0.000 0.993 42 T CA -0.555 61.596 62.100 0.085 0.000 0.967 42 T CB 1.037 69.937 68.868 0.053 0.000 0.960 42 T HN 0.607 nan 8.240 nan 0.000 0.441 43 I N 4.852 125.323 120.570 -0.164 0.000 2.471 43 I HA 0.194 4.365 4.170 0.000 0.000 0.286 43 I C 1.360 177.400 176.117 -0.127 0.000 1.079 43 I CA -0.034 61.111 61.300 -0.259 0.000 1.398 43 I CB 0.368 38.148 38.000 -0.368 0.000 1.403 43 I HN 0.745 nan 8.210 nan 0.000 0.530 44 I N 1.579 122.080 120.570 -0.116 0.000 4.227 44 I HA 0.453 4.623 4.170 0.000 0.000 0.334 44 I C 0.361 176.453 176.117 -0.041 0.000 1.341 44 I CA 0.046 61.316 61.300 -0.051 0.000 1.123 44 I CB 0.572 38.563 38.000 -0.015 0.000 1.097 44 I HN 0.616 nan 8.210 nan 0.000 0.399 45 E N 1.189 121.341 120.200 -0.080 0.000 2.378 45 E HA 0.611 4.961 4.350 0.000 0.000 0.283 45 E C -1.906 174.638 176.600 -0.094 0.000 0.979 45 E CA -0.653 55.726 56.400 -0.035 0.000 0.795 45 E CB 3.023 32.750 29.700 0.044 0.000 1.221 45 E HN 0.289 nan 8.360 nan 0.000 0.428 46 I N 2.440 123.002 120.570 -0.014 0.000 2.913 46 I HA 0.510 4.680 4.170 0.000 0.000 0.302 46 I C -1.713 174.459 176.117 0.092 0.000 1.246 46 I CA -0.388 60.898 61.300 -0.023 0.000 1.010 46 I CB 2.034 39.997 38.000 -0.062 0.000 1.259 46 I HN 0.617 nan 8.210 nan 0.000 0.434 47 D N 3.254 123.733 120.400 0.133 0.000 2.713 47 D HA 0.235 4.875 4.640 0.000 0.000 0.306 47 D C -1.533 174.840 176.300 0.121 0.000 1.299 47 D CA -0.615 53.471 54.000 0.144 0.000 0.823 47 D CB 1.794 42.715 40.800 0.201 0.000 1.353 47 D HN 0.319 nan 8.370 nan 0.000 0.447 48 K N 1.096 121.552 120.400 0.093 0.000 2.472 48 K HA 0.174 4.494 4.320 0.000 0.000 0.280 48 K C 0.089 176.762 176.600 0.123 0.000 1.028 48 K CA 0.496 56.832 56.287 0.081 0.000 1.045 48 K CB -0.183 32.357 32.500 0.066 0.000 0.902 48 K HN 0.402 nan 8.250 nan 0.000 0.478 49 N N 1.490 120.249 118.700 0.099 0.000 2.800 49 N HA -0.290 4.451 4.740 0.000 0.000 0.250 49 N C -1.530 174.096 175.510 0.193 0.000 1.078 49 N CA 1.400 54.524 53.050 0.124 0.000 0.804 49 N CB -1.724 36.852 38.487 0.149 0.000 1.135 49 N HN 0.700 nan 8.380 nan 0.000 0.565 50 Y N -0.700 119.588 120.300 -0.020 0.000 2.513 50 Y HA 0.667 5.217 4.550 0.000 0.000 0.340 50 Y C -1.282 174.550 175.900 -0.114 0.000 1.055 50 Y CA -0.238 57.812 58.100 -0.083 0.000 1.020 50 Y CB 1.621 40.058 38.460 -0.038 0.000 1.301 50 Y HN 0.159 nan 8.280 nan 0.000 0.453 51 A N 5.019 127.235 122.820 -1.006 0.000 2.604 51 A HA 0.712 5.032 4.320 0.000 0.000 0.295 51 A C -2.096 174.957 177.584 -0.886 0.000 1.067 51 A CA -0.962 50.589 52.037 -0.810 0.000 0.683 51 A CB 2.107 20.848 19.000 -0.431 0.000 1.281 51 A HN 0.652 nan 8.150 nan 0.000 0.407 52 K N 0.375 120.430 120.400 -0.575 0.000 2.427 52 K HA 0.734 5.055 4.320 0.000 0.000 0.252 52 K C -0.555 175.891 176.600 -0.256 0.000 0.931 52 K CA 0.007 56.074 56.287 -0.368 0.000 0.793 52 K CB 1.891 34.256 32.500 -0.225 0.000 1.211 52 K HN 1.208 nan 8.250 nan 0.000 0.426 53 S N 3.609 119.186 115.700 -0.204 0.000 2.651 53 S HA 0.675 5.145 4.470 0.000 0.000 0.279 53 S C -1.061 173.465 174.600 -0.123 0.000 1.148 53 S CA -0.906 57.187 58.200 -0.178 0.000 0.837 53 S CB 1.159 64.216 63.200 -0.238 0.000 1.138 53 S HN 0.381 nan 8.310 nan 0.000 0.478 54 I N 1.745 122.252 120.570 -0.105 0.000 2.582 54 I HA 0.526 4.696 4.170 0.000 0.000 0.292 54 I C -1.389 174.675 176.117 -0.089 0.000 1.066 54 I CA -0.679 60.543 61.300 -0.130 0.000 1.053 54 I CB 1.592 39.498 38.000 -0.156 0.000 1.241 54 I HN 0.755 nan 8.210 nan 0.000 0.421 55 L N 7.323 128.488 121.223 -0.098 0.000 2.316 55 L HA 0.571 4.911 4.340 0.000 0.000 0.280 55 L C -0.719 176.108 176.870 -0.072 0.000 1.006 55 L CA -0.075 54.734 54.840 -0.050 0.000 0.836 55 L CB 1.045 43.089 42.059 -0.025 0.000 1.221 55 L HN 0.390 nan 8.230 nan 0.000 0.418 56 I N 4.405 124.945 120.570 -0.050 0.000 2.325 56 I HA 0.229 4.399 4.170 0.000 0.000 0.291 56 I C 0.482 176.579 176.117 -0.034 0.000 1.019 56 I CA -0.365 60.911 61.300 -0.041 0.000 1.302 56 I CB 1.395 39.388 38.000 -0.012 0.000 1.401 56 I HN 0.690 nan 8.210 nan 0.000 0.485 57 T N 2.123 116.657 114.554 -0.034 0.000 2.901 57 T HA 0.356 4.706 4.350 0.000 0.000 0.301 57 T C 0.184 174.847 174.700 -0.062 0.000 1.012 57 T CA -0.697 61.372 62.100 -0.052 0.000 1.135 57 T CB 0.917 69.766 68.868 -0.032 0.000 0.936 57 T HN 0.713 nan 8.240 nan 0.000 0.539 58 T N -1.140 113.349 114.554 -0.109 0.000 2.907 58 T HA 0.473 4.824 4.350 0.000 0.000 0.290 58 T C 1.209 175.838 174.700 -0.119 0.000 1.066 58 T CA -0.585 61.458 62.100 -0.096 0.000 1.012 58 T CB 1.595 70.408 68.868 -0.091 0.000 1.184 58 T HN 0.441 nan 8.240 nan 0.000 0.522 59 S N 0.139 115.789 115.700 -0.083 0.000 2.465 59 S HA -0.046 4.424 4.470 0.000 0.000 0.241 59 S C 0.853 175.392 174.600 -0.102 0.000 1.000 59 S CA 1.134 59.289 58.200 -0.075 0.000 0.964 59 S CB -0.829 62.342 63.200 -0.048 0.000 0.763 59 S HN 0.787 nan 8.310 nan 0.000 0.512 63 A N 1.666 124.537 122.820 0.086 0.000 2.044 63 A HA 0.596 4.916 4.320 0.000 0.000 0.213 63 A C 0.569 178.174 177.584 0.036 0.000 1.169 63 A CA 1.706 53.794 52.037 0.085 0.000 0.724 63 A CB -0.433 18.691 19.000 0.207 0.000 0.840 63 A HN 1.484 nan 8.150 nan 0.000 0.463 64 D N -2.234 118.185 120.400 0.033 0.000 2.752 64 D HA 0.293 4.933 4.640 0.000 0.000 0.313 64 D C -0.837 175.470 176.300 0.011 0.000 1.225 64 D CA 0.030 54.041 54.000 0.019 0.000 0.976 64 D CB -0.075 40.742 40.800 0.027 0.000 1.443 64 D HN -0.039 nan 8.370 nan 0.000 0.515 65 D N -1.230 119.174 120.400 0.008 0.000 2.325 65 D HA -0.016 4.624 4.640 0.000 0.000 0.234 65 D C 0.473 176.778 176.300 0.008 0.000 1.122 65 D CA 0.164 54.166 54.000 0.005 0.000 0.850 65 D CB 0.047 40.848 40.800 0.002 0.000 0.921 65 D HN 0.278 nan 8.370 nan 0.000 0.513 66 Q N -0.347 119.462 119.800 0.014 0.000 2.247 66 Q HA 0.259 4.600 4.340 0.000 0.000 0.211 66 Q C 1.171 177.182 176.000 0.019 0.000 0.861 66 Q CA 0.494 56.307 55.803 0.017 0.000 0.949 66 Q CB 1.167 29.917 28.738 0.021 0.000 1.115 66 Q HN 0.490 nan 8.270 nan 0.000 0.507 67 G N 1.702 110.513 108.800 0.017 0.000 2.157 67 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 67 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 67 G C -0.128 174.788 174.900 0.027 0.000 0.982 67 G CA 0.150 45.260 45.100 0.016 0.000 0.650 67 G HN 0.309 nan 8.290 nan 0.000 0.527 68 L N 2.332 123.578 121.223 0.038 0.000 2.410 68 L HA 0.554 4.894 4.340 0.000 0.000 0.273 68 L C 0.440 177.356 176.870 0.077 0.000 1.144 68 L CA -0.598 54.276 54.840 0.056 0.000 0.863 68 L CB 0.235 42.331 42.059 0.061 0.000 1.140 68 L HN 0.121 nan 8.230 nan 0.000 0.463 69 I N 5.977 126.598 120.570 0.085 0.000 2.342 69 I HA 0.092 4.262 4.170 0.000 0.000 0.291 69 I C 0.140 176.388 176.117 0.217 0.000 1.010 69 I CA -0.334 61.037 61.300 0.118 0.000 1.308 69 I CB 0.516 38.566 38.000 0.084 0.000 1.400 69 I HN 0.527 nan 8.210 nan 0.000 0.488 70 F N 6.171 126.210 119.950 0.149 0.000 2.608 70 F HA -0.005 4.522 4.527 0.000 0.000 0.380 70 F C 1.673 177.576 175.800 0.172 0.000 1.083 70 F CA 0.281 58.387 58.000 0.178 0.000 1.266 70 F CB 0.325 39.515 39.000 0.317 0.000 1.076 70 F HN 0.525 nan 8.300 nan 0.000 0.574 71 D N 4.227 124.322 120.400 -0.509 0.000 2.218 71 D HA -0.173 4.468 4.640 0.000 0.000 0.204 71 D C 2.035 178.105 176.300 -0.383 0.000 0.976 71 D CA 1.462 55.162 54.000 -0.500 0.000 0.853 71 D CB -0.036 40.212 40.800 -0.920 0.000 0.939 71 D HN 0.662 nan 8.370 nan 0.000 0.481 72 A N 0.357 122.803 122.820 -0.623 0.000 2.070 72 A HA -0.145 4.175 4.320 0.000 0.000 0.220 72 A C 1.813 179.326 177.584 -0.119 0.000 1.159 72 A CA 0.792 52.637 52.037 -0.320 0.000 0.656 72 A CB -0.812 17.983 19.000 -0.342 0.000 0.800 72 A HN 0.123 nan 8.150 nan 0.000 0.453 73 F N -0.656 119.353 119.950 0.098 0.000 2.325 73 F HA -0.050 4.477 4.527 0.001 0.000 0.299 73 F C 1.888 177.709 175.800 0.036 0.000 1.090 73 F CA 0.660 58.718 58.000 0.096 0.000 1.392 73 F CB -0.350 38.708 39.000 0.097 0.000 1.053 73 F HN 0.112 nan 8.300 nan 0.000 0.521 74 I N -0.656 120.020 120.570 0.176 0.000 2.202 74 I HA -0.271 3.899 4.170 0.000 0.000 0.242 74 I C 2.305 178.323 176.117 -0.165 0.000 1.091 74 I CA 1.132 62.425 61.300 -0.013 0.000 1.368 74 I CB -1.078 36.948 38.000 0.044 0.000 1.058 74 I HN 0.068 nan 8.210 nan 0.000 0.410 75 F N 1.387 121.288 119.950 -0.081 0.000 2.126 75 F HA -0.278 4.249 4.527 0.000 0.000 0.299 75 F C 2.465 178.217 175.800 -0.079 0.000 1.096 75 F CA 1.662 59.616 58.000 -0.078 0.000 1.255 75 F CB -0.362 38.697 39.000 0.100 0.000 0.997 75 F HN 0.053 nan 8.300 nan 0.000 0.479 76 A N 0.462 123.310 122.820 0.047 0.000 1.892 76 A HA -0.199 4.121 4.320 0.000 0.000 0.218 76 A C 2.399 179.937 177.584 -0.077 0.000 1.188 76 A CA 2.171 54.195 52.037 -0.021 0.000 0.631 76 A CB -1.645 17.385 19.000 0.050 0.000 0.822 76 A HN 0.535 nan 8.150 nan 0.000 0.447 77 A N -0.458 122.324 122.820 -0.063 0.000 1.930 77 A HA 0.198 4.518 4.320 0.000 0.000 0.217 77 A C 2.485 179.979 177.584 -0.149 0.000 1.175 77 A CA 2.017 54.025 52.037 -0.048 0.000 0.627 77 A CB -0.938 18.029 19.000 -0.055 0.000 0.815 77 A HN 1.102 nan 8.150 nan 0.000 0.443 78 A N 0.237 122.864 122.820 -0.322 0.000 1.930 78 A HA -0.186 4.134 4.320 0.000 0.000 0.217 78 A C 2.009 179.413 177.584 -0.300 0.000 1.175 78 A CA 1.867 53.714 52.037 -0.317 0.000 0.627 78 A CB -0.632 18.129 19.000 -0.399 0.000 0.815 78 A HN 0.565 nan 8.150 nan 0.000 0.443 79 N N -0.939 117.497 118.700 -0.439 0.000 2.120 79 N HA -0.202 4.539 4.740 0.000 0.000 0.188 79 N C 1.581 177.042 175.510 -0.081 0.000 1.024 79 N CA 1.996 54.840 53.050 -0.343 0.000 0.852 79 N CB -0.566 37.682 38.487 -0.398 0.000 1.003 79 N HN 0.700 nan 8.380 nan 0.000 0.424 80 Y N -0.041 120.149 120.300 -0.184 0.000 2.133 80 Y HA -0.129 4.421 4.550 0.000 0.000 0.287 80 Y C 2.372 178.197 175.900 -0.124 0.000 1.134 80 Y CA 1.048 59.074 58.100 -0.124 0.000 1.133 80 Y CB -0.207 38.194 38.460 -0.098 0.000 0.987 80 Y HN -0.049 nan 8.280 nan 0.000 0.502 81 V N 0.701 120.509 119.914 -0.178 0.000 2.626 81 V HA -0.209 3.911 4.120 0.000 0.000 0.252 81 V C 2.303 178.275 176.094 -0.204 0.000 1.067 81 V CA 1.692 63.810 62.300 -0.303 0.000 1.081 81 V CB -0.826 30.829 31.823 -0.279 0.000 0.686 81 V HN 0.557 nan 8.190 nan 0.000 0.468 82 A N -0.955 121.785 122.820 -0.134 0.000 1.877 82 A HA -0.285 4.035 4.320 0.000 0.000 0.216 82 A C 2.102 179.640 177.584 -0.076 0.000 1.186 82 A CA 2.088 54.067 52.037 -0.096 0.000 0.620 82 A CB -0.547 18.405 19.000 -0.080 0.000 0.822 82 A HN 0.660 nan 8.150 nan 0.000 0.443 83 Q N -0.997 118.773 119.800 -0.050 0.000 2.167 83 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 83 Q C 2.294 178.265 176.000 -0.047 0.000 0.970 83 Q CA 1.015 56.804 55.803 -0.024 0.000 0.855 83 Q CB -0.288 28.464 28.738 0.024 0.000 0.911 83 Q HN 0.697 nan 8.270 nan 0.000 0.438 84 A N 0.812 123.570 122.820 -0.103 0.000 2.014 84 A HA -0.144 4.176 4.320 0.000 0.000 0.218 84 A C 2.187 179.688 177.584 -0.139 0.000 1.163 84 A CA 1.463 53.409 52.037 -0.153 0.000 0.652 84 A CB -0.393 18.419 19.000 -0.314 0.000 0.808 84 A HN 0.428 nan 8.150 nan 0.000 0.449 85 S N -0.406 115.211 115.700 -0.138 0.000 2.428 85 S HA -0.043 4.428 4.470 0.000 0.000 0.230 85 S C 1.610 176.183 174.600 -0.045 0.000 1.014 85 S CA 1.193 59.330 58.200 -0.105 0.000 0.957 85 S CB -0.310 62.828 63.200 -0.103 0.000 0.784 85 S HN 0.336 nan 8.310 nan 0.000 0.499 86 I N 1.973 122.516 120.570 -0.044 0.000 2.867 86 I HA 0.143 4.313 4.170 0.000 0.000 0.265 86 I C 1.219 177.315 176.117 -0.035 0.000 1.162 86 I CA 0.387 61.668 61.300 -0.031 0.000 1.471 86 I CB -1.964 36.019 38.000 -0.029 0.000 1.123 86 I HN 0.471 nan 8.210 nan 0.000 0.440 87 N N 2.185 120.858 118.700 -0.044 0.000 2.725 87 N HA -0.173 4.568 4.740 0.000 0.000 0.251 87 N C -0.281 175.196 175.510 -0.054 0.000 1.031 87 N CA 0.230 53.252 53.050 -0.047 0.000 0.720 87 N CB -0.148 38.312 38.487 -0.044 0.000 0.930 87 N HN 0.209 nan 8.380 nan 0.000 0.543 88 K N 1.058 121.423 120.400 -0.059 0.000 2.130 88 K HA 0.090 4.411 4.320 0.000 0.000 0.268 88 K C 0.985 177.499 176.600 -0.142 0.000 0.983 88 K CA -0.433 55.809 56.287 -0.075 0.000 0.893 88 K CB 1.501 33.977 32.500 -0.040 0.000 1.066 88 K HN 0.290 nan 8.250 nan 0.000 0.450 89 E N 1.785 121.832 120.200 -0.256 0.000 2.153 89 E HA -0.107 4.243 4.350 0.000 0.000 0.194 89 E C -0.575 175.615 176.600 -0.683 0.000 0.988 89 E CA 1.183 57.266 56.400 -0.528 0.000 0.811 89 E CB 0.202 29.441 29.700 -0.768 0.000 0.746 89 E HN 0.379 nan 8.360 nan 0.000 0.466 90 F N 0.744 120.667 119.950 -0.046 0.000 2.434 90 F HA 0.277 4.805 4.527 0.001 0.000 0.367 90 F C -0.422 175.305 175.800 -0.122 0.000 1.093 90 F CA -0.942 56.994 58.000 -0.107 0.000 1.085 90 F CB 1.627 40.558 39.000 -0.116 0.000 1.322 90 F HN -0.133 nan 8.300 nan 0.000 0.452 91 S N 1.521 117.225 115.700 0.006 0.000 2.595 91 S HA 0.917 5.387 4.470 0.000 0.000 0.281 91 S C -1.429 173.139 174.600 -0.054 0.000 1.117 91 S CA -0.878 57.308 58.200 -0.024 0.000 0.873 91 S CB 2.331 65.516 63.200 -0.023 0.000 1.108 91 S HN 0.357 nan 8.310 nan 0.000 0.477 92 V N 1.415 121.301 119.914 -0.047 0.000 3.188 92 V HA 0.651 4.771 4.120 0.000 0.000 0.305 92 V C -1.275 174.810 176.094 -0.016 0.000 1.232 92 V CA -1.213 61.061 62.300 -0.044 0.000 1.043 92 V CB 2.063 33.843 31.823 -0.072 0.000 1.068 92 V HN 1.125 nan 8.190 nan 0.000 0.439 93 I N 2.830 123.403 120.570 0.004 0.000 2.488 93 I HA 0.564 4.735 4.170 0.000 0.000 0.299 93 I C 0.459 176.596 176.117 0.034 0.000 0.984 93 I CA -0.309 61.005 61.300 0.023 0.000 1.250 93 I CB 1.636 39.661 38.000 0.042 0.000 1.389 93 I HN 0.742 nan 8.210 nan 0.000 0.488 94 I N 1.694 122.283 120.570 0.033 0.000 4.327 94 I HA 0.681 4.852 4.170 0.000 0.000 0.331 94 I C 0.591 176.730 176.117 0.037 0.000 1.348 94 I CA -0.257 61.060 61.300 0.029 0.000 1.152 94 I CB 0.636 38.646 38.000 0.016 0.000 1.151 94 I HN 0.759 nan 8.210 nan 0.000 0.410 95 G N 0.837 109.668 108.800 0.052 0.000 2.579 95 G HA2 0.565 4.526 3.960 0.000 0.000 0.292 95 G HA3 0.565 4.526 3.960 0.000 0.000 0.292 95 G C -1.364 173.584 174.900 0.079 0.000 1.484 95 G CA 0.022 45.153 45.100 0.052 0.000 0.813 95 G HN 0.310 nan 8.290 nan 0.000 0.515 96 S N -0.505 115.244 115.700 0.083 0.000 2.550 96 S HA 0.803 5.273 4.470 0.000 0.000 0.270 96 S C -1.249 173.367 174.600 0.028 0.000 1.145 96 S CA -0.964 57.303 58.200 0.111 0.000 0.852 96 S CB 2.541 65.930 63.200 0.315 0.000 1.119 96 S HN 0.845 nan 8.310 nan 0.000 0.465 97 K N 1.216 121.601 120.400 -0.025 0.000 2.640 97 K HA 0.635 4.956 4.320 0.000 0.000 0.245 97 K C -1.690 174.732 176.600 -0.298 0.000 0.962 97 K CA -0.464 55.726 56.287 -0.161 0.000 0.896 97 K CB 0.936 33.349 32.500 -0.146 0.000 1.147 97 K HN 0.883 nan 8.250 nan 0.000 0.445 98 C N 3.465 122.513 119.300 -0.420 0.000 2.561 98 C HA 0.636 5.096 4.460 0.000 0.000 0.319 98 C C -1.029 173.395 174.990 -0.943 0.000 1.198 98 C CA -0.881 57.764 59.018 -0.623 0.000 1.665 98 C CB 0.362 27.899 27.740 -0.338 0.000 2.258 98 C HN 0.716 nan 8.230 nan 0.000 0.493 99 F N 1.238 120.701 119.950 -0.812 0.000 2.493 99 F HA 0.584 5.112 4.527 0.001 0.000 0.329 99 F C -0.383 174.835 175.800 -0.969 0.000 1.126 99 F CA -0.596 56.957 58.000 -0.744 0.000 0.937 99 F CB 0.848 39.340 39.000 -0.846 0.000 1.146 99 F HN 0.398 nan 8.300 nan 0.000 0.442 100 F N 3.559 123.401 119.950 -0.180 0.000 2.293 100 F HA 0.324 4.851 4.527 0.000 0.000 0.370 100 F C 0.269 176.048 175.800 -0.035 0.000 1.090 100 F CA -0.835 57.146 58.000 -0.032 0.000 1.133 100 F CB 0.195 39.244 39.000 0.081 0.000 1.360 100 F HN 0.472 nan 8.300 nan 0.000 0.489 101 Y N 1.722 122.157 120.300 0.224 0.000 2.337 101 Y HA 0.309 4.860 4.550 0.001 0.000 0.293 101 Y C 1.276 177.252 175.900 0.127 0.000 1.123 101 Y CA 0.290 58.468 58.100 0.131 0.000 1.201 101 Y CB -0.047 38.444 38.460 0.051 0.000 1.011 101 Y HN 0.471 nan 8.280 nan 0.000 0.545 102 A N 0.014 123.014 122.820 0.299 0.000 2.574 102 A HA 0.612 4.932 4.320 0.000 0.000 0.297 102 A C -2.721 174.976 177.584 0.189 0.000 1.062 102 A CA -1.384 50.774 52.037 0.201 0.000 0.686 102 A CB 0.671 19.766 19.000 0.158 0.000 1.285 102 A HN -0.084 nan 8.150 nan 0.000 0.403 103 P HA 0.586 nan 4.420 nan 0.000 0.279 103 P C -0.851 176.513 177.300 0.108 0.000 1.252 103 P CA -0.379 62.791 63.100 0.117 0.000 0.811 103 P CB 0.632 32.374 31.700 0.071 0.000 1.035 104 L N 1.256 122.541 121.223 0.103 0.000 2.439 104 L HA 0.381 4.721 4.340 0.000 0.000 0.261 104 L C 0.961 177.870 176.870 0.064 0.000 1.153 104 L CA 0.152 55.042 54.840 0.083 0.000 0.808 104 L CB 0.011 42.117 42.059 0.078 0.000 1.126 104 L HN 0.444 nan 8.230 nan 0.000 0.460 105 K N 1.503 121.935 120.400 0.053 0.000 2.207 105 K HA 0.466 4.786 4.320 0.000 0.000 0.255 105 K C -0.860 175.757 176.600 0.028 0.000 0.941 105 K CA -0.986 55.325 56.287 0.041 0.000 0.825 105 K CB 1.308 33.832 32.500 0.041 0.000 1.119 105 K HN 0.394 nan 8.250 nan 0.000 0.430 106 L N 4.026 125.260 121.223 0.017 0.000 2.601 106 L HA 0.110 4.451 4.340 0.000 0.000 0.277 106 L C 0.947 177.823 176.870 0.011 0.000 1.219 106 L CA 2.407 57.249 54.840 0.003 0.000 0.915 106 L CB 0.131 42.188 42.059 -0.004 0.000 1.160 106 L HN 1.003 nan 8.230 nan 0.000 0.494 107 G N 2.453 111.258 108.800 0.009 0.000 2.238 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 107 G C 0.156 175.074 174.900 0.031 0.000 0.996 107 G CA 0.028 45.140 45.100 0.021 0.000 0.632 107 G HN 0.647 nan 8.290 nan 0.000 0.503 108 D N 0.480 120.897 120.400 0.027 0.000 2.372 108 D HA 0.486 5.126 4.640 0.000 0.000 0.243 108 D C 0.358 176.661 176.300 0.006 0.000 1.121 108 D CA 0.261 54.280 54.000 0.031 0.000 0.898 108 D CB 1.852 42.673 40.800 0.035 0.000 1.202 108 D HN 0.195 nan 8.370 nan 0.000 0.428 109 V N 2.825 122.731 119.914 -0.014 0.000 2.448 109 V HA 0.220 4.340 4.120 0.000 0.000 0.295 109 V C -0.159 175.858 176.094 -0.128 0.000 1.025 109 V CA -0.904 61.327 62.300 -0.116 0.000 0.859 109 V CB 1.672 33.334 31.823 -0.268 0.000 0.988 109 V HN 0.295 nan 8.190 nan 0.000 0.431 110 L N 4.835 125.991 121.223 -0.111 0.000 2.275 110 L HA 0.534 4.874 4.340 0.000 0.000 0.288 110 L C 0.068 176.874 176.870 -0.105 0.000 1.046 110 L CA 0.299 55.101 54.840 -0.064 0.000 0.805 110 L CB 1.164 43.204 42.059 -0.033 0.000 1.193 110 L HN 0.680 nan 8.230 nan 0.000 0.426 111 E N 5.172 125.347 120.200 -0.042 0.000 2.109 111 E HA 0.466 4.817 4.350 0.000 0.000 0.278 111 E C -1.274 175.351 176.600 0.042 0.000 0.954 111 E CA -0.370 56.011 56.400 -0.031 0.000 0.779 111 E CB 1.220 30.922 29.700 0.003 0.000 1.093 111 E HN 0.475 nan 8.360 nan 0.000 0.401 112 L N 2.591 123.806 121.223 -0.014 0.000 2.334 112 L HA 0.475 4.815 4.340 0.000 0.000 0.273 112 L C -0.097 176.747 176.870 -0.043 0.000 1.013 112 L CA -0.428 54.411 54.840 -0.001 0.000 0.816 112 L CB 1.631 43.652 42.059 -0.062 0.000 1.278 112 L HN 0.459 nan 8.230 nan 0.000 0.431 113 E N 1.166 121.359 120.200 -0.011 0.000 2.256 113 E HA 0.784 5.134 4.350 0.000 0.000 0.268 113 E C -1.615 174.897 176.600 -0.146 0.000 0.877 113 E CA -0.798 55.538 56.400 -0.107 0.000 0.757 113 E CB 2.103 31.835 29.700 0.053 0.000 1.183 113 E HN 0.667 nan 8.360 nan 0.000 0.418 114 A N 4.380 126.986 122.820 -0.357 0.000 2.356 114 A HA 0.550 4.870 4.320 0.000 0.000 0.310 114 A C -1.402 175.983 177.584 -0.331 0.000 1.075 114 A CA -0.635 51.256 52.037 -0.243 0.000 0.746 114 A CB 0.951 19.834 19.000 -0.194 0.000 1.221 114 A HN 0.650 nan 8.150 nan 0.000 0.443 115 H N 1.408 120.524 119.070 0.077 0.000 2.589 115 H HA 0.565 5.121 4.556 0.000 0.000 0.335 115 H C -0.112 175.265 175.328 0.082 0.000 1.019 115 H CA -0.159 55.968 56.048 0.132 0.000 1.213 115 H CB 1.964 31.816 29.762 0.149 0.000 1.472 115 H HN 0.845 nan 8.280 nan 0.000 0.508 116 A N 4.808 127.738 122.820 0.183 0.000 2.301 116 A HA 0.358 4.678 4.320 0.000 0.000 0.298 116 A C 0.372 178.034 177.584 0.130 0.000 1.185 116 A CA -0.673 51.432 52.037 0.113 0.000 0.830 116 A CB 0.384 19.421 19.000 0.062 0.000 1.112 116 A HN 0.666 nan 8.150 nan 0.000 0.508 117 L N 2.548 123.834 121.223 0.105 0.000 2.455 117 L HA 0.092 4.433 4.340 0.000 0.000 0.272 117 L C 0.431 177.381 176.870 0.134 0.000 1.174 117 L CA -0.119 54.794 54.840 0.122 0.000 0.869 117 L CB 0.171 42.287 42.059 0.095 0.000 1.130 117 L HN 0.806 nan 8.230 nan 0.000 0.474 118 F N 4.401 124.370 119.950 0.032 0.000 2.635 118 F HA -0.032 4.495 4.527 0.001 0.000 0.379 118 F C 0.313 176.126 175.800 0.020 0.000 1.094 118 F CA 0.676 58.692 58.000 0.025 0.000 1.300 118 F CB 0.258 39.269 39.000 0.018 0.000 1.035 118 F HN 0.497 nan 8.300 nan 0.000 0.581 119 D N 5.042 125.000 120.400 -0.737 0.000 2.484 119 D HA 0.027 4.667 4.640 0.000 0.000 0.223 119 D C -0.190 175.791 176.300 -0.531 0.000 1.350 119 D CA -0.259 53.447 54.000 -0.488 0.000 0.940 119 D CB 0.109 40.809 40.800 -0.167 0.000 1.525 119 D HN 0.574 nan 8.370 nan 0.000 0.504 120 E N 0.722 120.517 120.200 -0.676 0.000 2.502 120 E HA 0.076 4.426 4.350 0.000 0.000 0.194 120 E C 0.807 177.296 176.600 -0.184 0.000 1.062 120 E CA 0.474 56.630 56.400 -0.408 0.000 0.867 120 E CB 0.692 30.191 29.700 -0.335 0.000 0.888 120 E HN 0.467 nan 8.360 nan 0.000 0.510 121 T N -0.523 113.941 114.554 -0.150 0.000 3.348 121 T HA 0.011 4.361 4.350 0.000 0.000 0.233 121 T C 0.891 175.552 174.700 -0.065 0.000 0.960 121 T CA 0.146 62.201 62.100 -0.076 0.000 1.343 121 T CB 0.079 68.920 68.868 -0.045 0.000 1.068 121 T HN 0.057 nan 8.240 nan 0.000 0.410 122 S N 0.927 116.590 115.700 -0.061 0.000 2.568 122 S HA 0.088 4.558 4.470 0.000 0.000 0.282 122 S C 0.894 175.468 174.600 -0.043 0.000 1.338 122 S CA -0.118 58.057 58.200 -0.041 0.000 1.045 122 S CB 0.555 63.736 63.200 -0.031 0.000 0.873 122 S HN 0.297 nan 8.310 nan 0.000 0.516 123 K N 1.581 121.965 120.400 -0.028 0.000 2.432 123 K HA 0.085 4.405 4.320 0.000 0.000 0.196 123 K C 0.537 177.124 176.600 -0.021 0.000 1.038 123 K CA 0.476 56.750 56.287 -0.023 0.000 0.986 123 K CB 0.100 32.592 32.500 -0.014 0.000 0.782 123 K HN 0.404 nan 8.250 nan 0.000 0.485 124 K N 1.735 122.124 120.400 -0.020 0.000 2.234 124 K HA 0.155 4.475 4.320 0.000 0.000 0.277 124 K C -0.763 175.828 176.600 -0.016 0.000 1.038 124 K CA -0.418 55.861 56.287 -0.014 0.000 0.888 124 K CB 0.669 33.164 32.500 -0.008 0.000 1.091 124 K HN -0.149 nan 8.250 nan 0.000 0.467 125 R N 2.848 123.341 120.500 -0.012 0.000 2.686 125 R HA 0.339 4.679 4.340 0.000 0.000 0.283 125 R C -1.020 175.282 176.300 0.005 0.000 0.978 125 R CA -0.751 55.344 56.100 -0.009 0.000 0.897 125 R CB 1.598 31.888 30.300 -0.016 0.000 1.192 125 R HN 0.697 nan 8.270 nan 0.000 0.457 126 D N 1.831 122.240 120.400 0.015 0.000 2.193 126 D HA 0.363 5.004 4.640 0.000 0.000 0.244 126 D C -0.420 175.902 176.300 0.036 0.000 1.064 126 D CA -0.406 53.609 54.000 0.025 0.000 0.845 126 D CB 2.689 43.507 40.800 0.031 0.000 1.148 126 D HN 0.023 nan 8.370 nan 0.000 0.464 127 V N 3.018 122.951 119.914 0.033 0.000 2.487 127 V HA 0.208 4.328 4.120 0.000 0.000 0.298 127 V C 0.088 176.213 176.094 0.051 0.000 1.028 127 V CA -0.934 61.391 62.300 0.042 0.000 0.860 127 V CB 2.059 33.889 31.823 0.012 0.000 0.991 127 V HN 0.263 nan 8.190 nan 0.000 0.427 128 K N 3.661 124.113 120.400 0.086 0.000 2.248 128 K HA 0.591 4.911 4.320 0.000 0.000 0.281 128 K C -0.690 175.970 176.600 0.100 0.000 1.054 128 K CA -0.287 56.054 56.287 0.090 0.000 0.903 128 K CB 1.867 34.436 32.500 0.116 0.000 1.077 128 K HN 0.464 nan 8.250 nan 0.000 0.474 129 V N 2.956 122.918 119.914 0.080 0.000 2.581 129 V HA 0.493 4.613 4.120 0.000 0.000 0.303 129 V C -0.193 175.986 176.094 0.142 0.000 1.041 129 V CA -0.997 61.370 62.300 0.112 0.000 0.907 129 V CB 2.127 34.046 31.823 0.160 0.000 0.994 129 V HN 0.424 nan 8.190 nan 0.000 0.442 130 V N 2.475 122.495 119.914 0.177 0.000 2.925 130 V HA 0.941 5.061 4.120 0.000 0.000 0.311 130 V C 0.075 176.303 176.094 0.223 0.000 1.104 130 V CA 0.005 62.416 62.300 0.184 0.000 0.954 130 V CB 2.414 34.341 31.823 0.173 0.000 1.022 130 V HN 1.039 nan 8.190 nan 0.000 0.427 131 G N 2.595 111.514 108.800 0.199 0.000 2.566 131 G HA2 0.712 4.673 3.960 0.000 0.000 0.311 131 G HA3 0.712 4.673 3.960 0.000 0.000 0.311 131 G C -1.716 173.176 174.900 -0.013 0.000 1.322 131 G CA -0.398 44.795 45.100 0.156 0.000 0.969 131 G HN 0.787 nan 8.290 nan 0.000 0.490 132 H N -0.446 118.683 119.070 0.099 0.000 2.622 132 H HA 0.591 5.148 4.556 0.000 0.000 0.363 132 H C -0.577 174.786 175.328 0.058 0.000 1.151 132 H CA -0.604 55.496 56.048 0.087 0.000 1.184 132 H CB 2.562 32.367 29.762 0.073 0.000 1.643 132 H HN 0.352 nan 8.280 nan 0.000 0.531 133 V N 4.801 124.824 119.914 0.181 0.000 2.378 133 V HA 0.226 4.346 4.120 0.000 0.000 0.288 133 V C 0.150 176.326 176.094 0.138 0.000 1.016 133 V CA -0.760 61.614 62.300 0.123 0.000 0.840 133 V CB 0.587 32.465 31.823 0.092 0.000 0.994 133 V HN 0.815 nan 8.190 nan 0.000 0.431 134 K N 3.348 123.826 120.400 0.130 0.000 1.751 134 K HA -0.259 4.061 4.320 0.000 0.000 0.134 134 K C 1.243 177.915 176.600 0.120 0.000 1.167 134 K CA 1.804 58.163 56.287 0.121 0.000 0.330 134 K CB -0.815 31.745 32.500 0.100 0.000 0.663 134 K HN 0.906 nan 8.250 nan 0.000 0.817 135 E N 2.415 122.680 120.200 0.109 0.000 2.463 135 E HA 0.080 4.430 4.350 0.000 0.000 0.193 135 E C 0.377 177.096 176.600 0.199 0.000 1.041 135 E CA 0.230 56.696 56.400 0.109 0.000 0.879 135 E CB 0.240 29.976 29.700 0.061 0.000 0.997 135 E HN 0.371 nan 8.360 nan 0.000 0.478 136 I N 2.491 123.184 120.570 0.205 0.000 2.315 136 I HA 0.243 4.414 4.170 0.000 0.000 0.291 136 I C 0.697 176.887 176.117 0.122 0.000 1.006 136 I CA -0.664 60.727 61.300 0.153 0.000 1.265 136 I CB 1.147 39.205 38.000 0.096 0.000 1.387 136 I HN -0.017 nan 8.210 nan 0.000 0.475 140 E N 3.226 122.826 120.200 -1.000 0.000 2.331 140 E HA 0.752 5.102 4.350 0.000 0.000 0.275 140 E C -1.228 174.802 176.600 -0.949 0.000 0.895 140 E CA -0.972 55.049 56.400 -0.632 0.000 0.753 140 E CB 2.428 32.068 29.700 -0.100 0.000 1.216 140 E HN 1.088 nan 8.360 nan 0.000 0.434 141 G N 1.192 109.664 108.800 -0.546 0.000 2.667 141 G HA2 0.437 4.397 3.960 0.000 0.000 0.294 141 G HA3 0.437 4.397 3.960 0.000 0.000 0.294 141 G C -1.304 173.536 174.900 -0.100 0.000 1.467 141 G CA -0.542 44.332 45.100 -0.377 0.000 0.852 141 G HN 0.323 nan 8.290 nan 0.000 0.521 142 T N 0.951 115.471 114.554 -0.056 0.000 2.779 142 T HA 0.649 4.999 4.350 0.000 0.000 0.280 142 T C -0.318 174.391 174.700 0.016 0.000 0.987 142 T CA -0.130 61.969 62.100 -0.001 0.000 0.966 142 T CB 1.320 70.193 68.868 0.008 0.000 0.933 142 T HN 0.389 nan 8.240 nan 0.000 0.442 143 I N 2.721 123.305 120.570 0.023 0.000 2.465 143 I HA 0.285 4.455 4.170 0.000 0.000 0.291 143 I C -0.106 176.023 176.117 0.021 0.000 1.014 143 I CA -0.711 60.606 61.300 0.028 0.000 1.093 143 I CB 2.103 40.100 38.000 -0.005 0.000 1.267 143 I HN 0.453 nan 8.210 nan 0.000 0.431 144 Q N 5.407 125.223 119.800 0.027 0.000 2.331 144 Q HA 0.512 4.852 4.340 0.000 0.000 0.257 144 Q C -1.086 174.921 176.000 0.012 0.000 0.957 144 Q CA -0.615 55.199 55.803 0.018 0.000 0.923 144 Q CB 2.361 31.110 28.738 0.019 0.000 1.212 144 Q HN 0.368 nan 8.270 nan 0.000 0.443 145 V N 3.320 123.235 119.914 0.002 0.000 2.483 145 V HA 0.443 4.563 4.120 0.000 0.000 0.295 145 V C -0.162 175.928 176.094 -0.008 0.000 1.035 145 V CA -0.689 61.608 62.300 -0.005 0.000 0.896 145 V CB 1.914 33.730 31.823 -0.012 0.000 0.986 145 V HN 0.488 nan 8.190 nan 0.000 0.447 146 V N 3.818 123.726 119.914 -0.011 0.000 2.540 146 V HA 0.667 4.787 4.120 0.000 0.000 0.302 146 V C 0.028 176.113 176.094 -0.015 0.000 1.035 146 V CA -0.378 61.914 62.300 -0.013 0.000 0.873 146 V CB 2.190 34.005 31.823 -0.013 0.000 0.992 146 V HN 1.020 nan 8.190 nan 0.000 0.428 147 S N 2.521 118.216 115.700 -0.009 0.000 2.689 147 S HA 0.949 5.419 4.470 0.000 0.000 0.306 147 S C -0.275 174.333 174.600 0.013 0.000 1.104 147 S CA -0.435 57.769 58.200 0.006 0.000 0.973 147 S CB 2.260 65.467 63.200 0.013 0.000 1.121 147 S HN 0.966 nan 8.310 nan 0.000 0.523 148 T N -2.095 112.487 114.554 0.047 0.000 2.865 148 T HA 0.519 4.870 4.350 0.000 0.000 0.294 148 T C -0.443 174.311 174.700 0.090 0.000 1.119 148 T CA -0.723 61.392 62.100 0.025 0.000 1.007 148 T CB 1.294 70.135 68.868 -0.045 0.000 1.225 148 T HN 0.366 nan 8.240 nan 0.000 0.515 149 D N 0.422 120.848 120.400 0.043 0.000 2.194 149 D HA 0.130 4.771 4.640 0.000 0.000 0.204 149 D C 0.439 176.773 176.300 0.056 0.000 0.964 149 D CA 1.092 55.143 54.000 0.085 0.000 0.846 149 D CB 0.377 41.198 40.800 0.035 0.000 0.962 149 D HN 0.656 nan 8.370 nan 0.000 0.490 150 E N -0.839 119.248 120.200 -0.189 0.000 2.359 150 E HA 0.148 4.499 4.350 0.000 0.000 0.266 150 E C -0.321 175.722 176.600 -0.928 0.000 0.920 150 E CA -0.763 55.284 56.400 -0.588 0.000 0.788 150 E CB 1.989 31.515 29.700 -0.289 0.000 1.279 150 E HN 0.049 nan 8.360 nan 0.000 0.438 151 H N 2.089 120.305 119.070 -1.424 0.000 3.125 151 H HA -0.066 4.490 4.556 0.000 0.000 0.310 151 H C 1.221 176.327 175.328 -0.371 0.000 0.980 151 H CA 0.422 55.972 56.048 -0.829 0.000 1.422 151 H CB 0.647 30.128 29.762 -0.468 0.000 1.432 151 H HN 0.594 nan 8.280 nan 0.000 0.577 152 I N 4.923 125.152 120.570 -0.568 0.000 2.479 152 I HA -0.308 3.862 4.170 0.000 0.000 0.258 152 I C 1.353 177.465 176.117 -0.008 0.000 1.165 152 I CA 1.588 62.704 61.300 -0.308 0.000 1.422 152 I CB -0.354 37.411 38.000 -0.392 0.000 1.087 152 I HN 0.546 nan 8.210 nan 0.000 0.441 153 F N 0.201 120.271 119.950 0.199 0.000 2.416 153 F HA 0.039 4.566 4.527 0.000 0.000 0.296 153 F C 1.749 177.590 175.800 0.069 0.000 1.099 153 F CA -0.299 57.803 58.000 0.169 0.000 1.427 153 F CB -0.198 38.930 39.000 0.213 0.000 1.079 153 F HN -0.106 nan 8.300 nan 0.000 0.536 154 K N 0.000 120.530 120.400 0.217 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.335 56.287 0.080 0.000 0.838 154 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543