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 3hhq_1_N DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKXSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.609 176.600 0.015 0.000 0.988 7 K CA 0.000 56.297 56.287 0.016 0.000 0.838 7 K CB 0.000 32.509 32.500 0.016 0.000 1.064 8 V N 2.346 122.265 119.914 0.009 0.000 2.577 8 V HA 0.415 4.535 4.120 0.000 0.000 0.303 8 V C -1.072 175.011 176.094 -0.018 0.000 1.042 8 V CA -0.809 61.491 62.300 -0.000 0.000 0.872 8 V CB 1.545 33.370 31.823 0.004 0.000 0.998 8 V HN 0.458 nan 8.190 nan 0.000 0.423 9 L N 6.536 127.726 121.223 -0.055 0.000 2.262 9 L HA 0.522 4.862 4.340 0.000 0.000 0.288 9 L C 0.034 176.861 176.870 -0.072 0.000 1.035 9 L CA 0.066 54.840 54.840 -0.109 0.000 0.820 9 L CB 0.727 42.611 42.059 -0.291 0.000 1.204 9 L HN 0.533 nan 8.230 nan 0.000 0.424 10 K N 6.505 126.900 120.400 -0.008 0.000 2.258 10 K HA 0.485 4.805 4.320 0.000 0.000 0.284 10 K C -0.905 175.728 176.600 0.055 0.000 1.051 10 K CA -0.534 55.764 56.287 0.018 0.000 0.923 10 K CB 1.311 33.829 32.500 0.030 0.000 1.046 10 K HN 0.448 nan 8.250 nan 0.000 0.474 11 I N 2.794 123.383 120.570 0.031 0.000 2.433 11 I HA 0.196 4.366 4.170 0.000 0.000 0.292 11 I C -0.248 175.895 176.117 0.042 0.000 1.001 11 I CA -0.446 60.889 61.300 0.059 0.000 1.119 11 I CB 1.587 39.595 38.000 0.013 0.000 1.289 11 I HN 0.652 nan 8.210 nan 0.000 0.438 12 Q N 6.531 126.361 119.800 0.050 0.000 2.357 12 Q HA 0.495 4.835 4.340 0.000 0.000 0.266 12 Q C -1.557 174.453 176.000 0.016 0.000 1.021 12 Q CA -0.647 55.166 55.803 0.016 0.000 0.784 12 Q CB 1.598 30.332 28.738 -0.007 0.000 1.243 12 Q HN 0.581 nan 8.270 nan 0.000 0.465 13 L N 5.208 126.437 121.223 0.009 0.000 2.295 13 L HA 0.338 4.678 4.340 0.000 0.000 0.288 13 L C 1.028 177.896 176.870 -0.003 0.000 1.079 13 L CA -0.124 54.720 54.840 0.006 0.000 0.830 13 L CB 0.518 42.576 42.059 -0.001 0.000 1.200 13 L HN 0.605 nan 8.230 nan 0.000 0.438 14 R N 1.191 121.690 120.500 -0.002 0.000 2.299 14 R HA 0.072 4.412 4.340 0.000 0.000 0.197 14 R C 0.338 176.633 176.300 -0.008 0.000 0.971 14 R CA 0.270 56.364 56.100 -0.010 0.000 1.030 14 R CB 0.095 30.386 30.300 -0.016 0.000 0.932 14 R HN 0.707 nan 8.270 nan 0.000 0.477 15 S N -2.465 113.233 115.700 -0.004 0.000 2.611 15 S HA 0.413 4.883 4.470 0.000 0.000 0.270 15 S C 0.335 174.932 174.600 -0.006 0.000 1.131 15 S CA -0.441 57.756 58.200 -0.005 0.000 0.826 15 S CB 1.141 64.340 63.200 -0.002 0.000 1.095 15 S HN -0.043 nan 8.310 nan 0.000 0.461 16 A N 1.588 124.403 122.820 -0.008 0.000 2.032 16 A HA 0.028 4.348 4.320 0.000 0.000 0.221 16 A C 2.046 179.623 177.584 -0.011 0.000 1.165 16 A CA 2.253 54.284 52.037 -0.011 0.000 0.645 16 A CB -1.308 17.686 19.000 -0.010 0.000 0.807 16 A HN 1.047 nan 8.150 nan 0.000 0.453 17 S N -0.669 115.028 115.700 -0.004 0.000 2.515 17 S HA 0.318 4.789 4.470 0.000 0.000 0.231 17 S C 1.025 175.627 174.600 0.004 0.000 0.987 17 S CA 0.382 58.582 58.200 0.001 0.000 0.936 17 S CB -0.350 62.855 63.200 0.008 0.000 0.766 17 S HN 0.761 nan 8.310 nan 0.000 0.528 18 A N 1.513 124.334 122.820 0.001 0.000 2.354 18 A HA 0.543 4.863 4.320 0.000 0.000 0.269 18 A C 0.168 177.734 177.584 -0.029 0.000 1.109 18 A CA -0.119 51.923 52.037 0.009 0.000 0.800 18 A CB 0.342 19.352 19.000 0.017 0.000 1.045 18 A HN 0.193 nan 8.150 nan 0.000 0.489 19 T N 2.026 116.556 114.554 -0.040 0.000 2.792 19 T HA 0.425 4.776 4.350 0.000 0.000 0.280 19 T C -0.024 174.612 174.700 -0.106 0.000 0.990 19 T CA -0.414 61.575 62.100 -0.184 0.000 0.960 19 T CB 1.148 69.689 68.868 -0.545 0.000 0.939 19 T HN 0.506 nan 8.240 nan 0.000 0.439 20 V N 5.847 125.701 119.914 -0.100 0.000 2.584 20 V HA 0.086 4.206 4.120 0.000 0.000 0.303 20 V C -1.924 174.181 176.094 0.019 0.000 1.035 20 V CA -1.239 61.043 62.300 -0.030 0.000 1.172 20 V CB -0.610 31.195 31.823 -0.031 0.000 0.896 20 V HN 0.717 nan 8.190 nan 0.000 0.486 21 P HA 0.219 nan 4.420 nan 0.000 0.267 21 P C -0.186 177.282 177.300 0.280 0.000 1.200 21 P CA 0.146 63.384 63.100 0.230 0.000 0.772 21 P CB 0.357 32.119 31.700 0.102 0.000 0.855 22 T N -0.515 114.267 114.554 0.380 0.000 2.893 22 T HA 0.528 4.878 4.350 0.000 0.000 0.293 22 T C -0.399 174.413 174.700 0.187 0.000 1.027 22 T CA -1.079 61.193 62.100 0.285 0.000 0.988 22 T CB 1.927 70.947 68.868 0.254 0.000 1.043 22 T HN 0.118 nan 8.240 nan 0.000 0.461 26 A N 1.208 123.991 122.820 -0.062 0.000 2.024 26 A HA 0.059 4.379 4.320 0.000 0.000 0.220 26 A C 1.904 179.444 177.584 -0.074 0.000 1.164 26 A CA 2.279 54.278 52.037 -0.063 0.000 0.643 26 A CB -1.400 17.576 19.000 -0.039 0.000 0.806 26 A HN 1.525 nan 8.150 nan 0.000 0.451 27 T N -2.213 112.300 114.554 -0.068 0.000 3.044 27 T HA 0.529 4.879 4.350 0.000 0.000 0.250 27 T C 0.895 175.546 174.700 -0.082 0.000 1.081 27 T CA 0.261 62.323 62.100 -0.065 0.000 1.040 27 T CB -0.356 68.484 68.868 -0.047 0.000 0.962 27 T HN 0.634 nan 8.240 nan 0.000 0.506 28 A N 1.311 124.070 122.820 -0.102 0.000 2.565 28 A HA 0.605 4.925 4.320 0.000 0.000 0.237 28 A C 1.862 179.356 177.584 -0.150 0.000 1.053 28 A CA 0.237 52.202 52.037 -0.121 0.000 0.755 28 A CB -0.222 18.691 19.000 -0.144 0.000 0.980 28 A HN 0.516 nan 8.150 nan 0.000 0.506 29 A N 2.609 125.358 122.820 -0.119 0.000 1.972 29 A HA 0.381 4.701 4.320 0.000 0.000 0.219 29 A C 1.286 178.785 177.584 -0.143 0.000 1.169 29 A CA 1.824 53.796 52.037 -0.109 0.000 0.635 29 A CB -0.438 18.518 19.000 -0.073 0.000 0.810 29 A HN 1.875 nan 8.150 nan 0.000 0.446 30 G N -3.249 105.445 108.800 -0.177 0.000 2.708 30 G HA2 0.526 4.487 3.960 0.000 0.000 0.289 30 G HA3 0.526 4.487 3.960 0.000 0.000 0.289 30 G C -1.497 173.256 174.900 -0.246 0.000 1.416 30 G CA -0.686 44.317 45.100 -0.162 0.000 0.829 30 G HN 0.047 nan 8.290 nan 0.000 0.480 31 Y N 0.634 120.891 120.300 -0.071 0.000 2.342 31 Y HA 0.310 4.860 4.550 0.000 0.000 0.334 31 Y C 0.272 176.149 175.900 -0.037 0.000 1.067 31 Y CA -0.709 57.363 58.100 -0.045 0.000 1.128 31 Y CB 1.344 39.764 38.460 -0.066 0.000 1.200 31 Y HN 0.280 nan 8.280 nan 0.000 0.464 32 D N 3.236 123.702 120.400 0.110 0.000 2.458 32 D HA 0.093 4.733 4.640 0.000 0.000 0.243 32 D C -0.520 175.793 176.300 0.022 0.000 1.146 32 D CA 0.658 54.639 54.000 -0.031 0.000 0.877 32 D CB 0.930 41.632 40.800 -0.164 0.000 1.176 32 D HN 0.312 nan 8.370 nan 0.000 0.461 33 I N 2.698 123.235 120.570 -0.055 0.000 2.354 33 I HA 0.160 4.330 4.170 0.000 0.000 0.292 33 I C -0.493 175.592 176.117 -0.053 0.000 0.989 33 I CA -0.539 60.799 61.300 0.064 0.000 1.188 33 I CB 0.829 38.894 38.000 0.108 0.000 1.342 33 I HN 0.190 nan 8.210 nan 0.000 0.457 34 Y N 4.712 125.053 120.300 0.069 0.000 2.341 34 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 34 Y C 0.648 176.578 175.900 0.050 0.000 1.014 34 Y CA -1.076 57.058 58.100 0.055 0.000 1.111 34 Y CB 1.487 39.974 38.460 0.046 0.000 1.194 34 Y HN 0.629 nan 8.280 nan 0.000 0.462 35 A N 1.433 124.350 122.820 0.161 0.000 2.498 35 A HA 0.237 4.557 4.320 0.000 0.000 0.239 35 A C 0.935 178.585 177.584 0.110 0.000 1.068 35 A CA 0.390 52.493 52.037 0.109 0.000 0.766 35 A CB 0.008 19.047 19.000 0.065 0.000 1.003 35 A HN 0.916 nan 8.150 nan 0.000 0.497 36 S N 0.744 116.490 115.700 0.077 0.000 2.539 36 S HA 0.286 4.756 4.470 0.000 0.000 0.221 36 S C 0.368 174.988 174.600 0.034 0.000 0.987 36 S CA -0.098 58.136 58.200 0.055 0.000 0.929 36 S CB 0.060 63.289 63.200 0.047 0.000 0.832 36 S HN 0.762 nan 8.310 nan 0.000 0.492 37 Q N 0.707 120.525 119.800 0.029 0.000 2.418 37 Q HA 0.394 4.734 4.340 0.000 0.000 0.282 37 Q C -1.887 174.116 176.000 0.006 0.000 1.044 37 Q CA -0.944 54.868 55.803 0.015 0.000 0.813 37 Q CB 1.481 30.226 28.738 0.011 0.000 1.428 37 Q HN 0.148 nan 8.270 nan 0.000 0.402 38 D N 1.383 121.779 120.400 -0.006 0.000 2.399 38 D HA 0.419 5.059 4.640 0.000 0.000 0.241 38 D C -0.508 175.779 176.300 -0.022 0.000 1.133 38 D CA 0.499 54.486 54.000 -0.022 0.000 0.890 38 D CB 0.824 41.608 40.800 -0.026 0.000 1.201 38 D HN 0.353 nan 8.370 nan 0.000 0.432 39 I N -0.267 120.280 120.570 -0.039 0.000 2.882 39 I HA 0.134 4.304 4.170 0.000 0.000 0.298 39 I C -1.250 174.836 176.117 -0.052 0.000 1.462 39 I CA -0.387 60.895 61.300 -0.029 0.000 1.000 39 I CB 2.274 40.269 38.000 -0.008 0.000 1.340 39 I HN 0.135 nan 8.210 nan 0.000 0.462 40 T N 6.280 120.815 114.554 -0.030 0.000 2.797 40 T HA 0.526 4.876 4.350 0.000 0.000 0.279 40 T C -0.344 174.372 174.700 0.027 0.000 0.991 40 T CA -0.390 61.693 62.100 -0.028 0.000 0.979 40 T CB 1.076 69.931 68.868 -0.021 0.000 0.943 40 T HN 0.185 nan 8.240 nan 0.000 0.444 41 I N 5.300 125.919 120.570 0.081 0.000 2.301 41 I HA 0.291 4.462 4.170 0.000 0.000 0.292 41 I C -2.323 173.867 176.117 0.121 0.000 1.046 41 I CA -3.572 57.804 61.300 0.127 0.000 1.282 41 I CB 0.102 38.233 38.000 0.218 0.000 1.409 41 I HN 0.250 nan 8.210 nan 0.000 0.484 42 P HA 0.085 nan 4.420 nan 0.000 0.268 42 P C -0.051 177.293 177.300 0.073 0.000 1.205 42 P CA -0.212 62.929 63.100 0.067 0.000 0.771 42 P CB 0.623 32.352 31.700 0.048 0.000 0.858 43 A N 4.700 127.559 122.820 0.065 0.000 2.565 43 A HA 0.102 4.422 4.320 0.000 0.000 0.237 43 A C 1.060 178.662 177.584 0.031 0.000 1.053 43 A CA 0.417 52.487 52.037 0.054 0.000 0.755 43 A CB -0.850 18.177 19.000 0.047 0.000 0.980 43 A HN 0.689 nan 8.150 nan 0.000 0.506 44 M N -0.540 119.068 119.600 0.014 0.000 2.856 44 M HA -0.193 4.287 4.480 0.000 0.000 0.189 44 M C 0.576 176.856 176.300 -0.033 0.000 0.612 44 M CA 1.509 56.792 55.300 -0.028 0.000 0.673 44 M CB -2.422 30.166 32.600 -0.019 0.000 2.440 44 M HN 1.277 nan 8.290 nan 0.000 0.437 45 G N -0.831 107.977 108.800 0.013 0.000 3.183 45 G HA2 0.679 4.639 3.960 0.000 0.000 0.247 45 G HA3 0.679 4.639 3.960 0.000 0.000 0.247 45 G C -1.135 173.844 174.900 0.131 0.000 1.211 45 G CA -0.123 45.008 45.100 0.052 0.000 0.835 45 G HN 0.272 nan 8.290 nan 0.000 0.604 46 Q N -1.351 118.532 119.800 0.137 0.000 2.421 46 Q HA 0.615 4.955 4.340 0.000 0.000 0.280 46 Q C -0.767 175.271 176.000 0.062 0.000 1.085 46 Q CA -0.756 55.138 55.803 0.151 0.000 0.807 46 Q CB 2.257 31.129 28.738 0.223 0.000 1.405 46 Q HN 1.012 nan 8.270 nan 0.000 0.419 47 G N 1.458 110.262 108.800 0.008 0.000 2.682 47 G HA2 0.613 4.573 3.960 0.000 0.000 0.290 47 G HA3 0.613 4.573 3.960 0.000 0.000 0.290 47 G C -1.916 172.962 174.900 -0.037 0.000 1.425 47 G CA -0.685 44.417 45.100 0.003 0.000 0.807 47 G HN 0.555 nan 8.290 nan 0.000 0.482 48 M N 1.172 120.762 119.600 -0.017 0.000 2.267 48 M HA 0.549 5.029 4.480 0.000 0.000 0.289 48 M C -1.508 174.791 176.300 -0.001 0.000 1.043 48 M CA -0.678 54.607 55.300 -0.025 0.000 0.928 48 M CB 2.043 34.628 32.600 -0.024 0.000 1.613 48 M HN 0.304 nan 8.290 nan 0.000 0.450 49 V N 3.099 123.016 119.914 0.005 0.000 2.427 49 V HA 0.434 4.555 4.120 0.000 0.000 0.286 49 V C 0.225 176.337 176.094 0.029 0.000 1.034 49 V CA -0.620 61.694 62.300 0.023 0.000 0.893 49 V CB 1.587 33.433 31.823 0.040 0.000 0.982 49 V HN 0.913 nan 8.190 nan 0.000 0.452 50 S N 2.714 118.432 115.700 0.031 0.000 2.565 50 S HA 0.307 4.777 4.470 0.000 0.000 0.276 50 S C 1.147 175.780 174.600 0.055 0.000 1.326 50 S CA 0.151 58.373 58.200 0.037 0.000 1.045 50 S CB 1.256 64.473 63.200 0.028 0.000 0.918 50 S HN 1.043 nan 8.310 nan 0.000 0.505 51 T N -1.848 112.744 114.554 0.063 0.000 2.954 51 T HA 0.215 4.565 4.350 0.000 0.000 0.252 51 T C -0.107 174.636 174.700 0.071 0.000 0.983 51 T CA 0.080 62.233 62.100 0.089 0.000 0.941 51 T CB -0.212 68.728 68.868 0.120 0.000 1.141 51 T HN 0.487 nan 8.240 nan 0.000 0.500 52 D N 1.396 121.824 120.400 0.047 0.000 2.945 52 D HA -0.118 4.522 4.640 0.000 0.000 0.225 52 D C -0.121 176.197 176.300 0.030 0.000 1.158 52 D CA 1.212 55.229 54.000 0.028 0.000 0.805 52 D CB -1.812 39.001 40.800 0.022 0.000 1.098 52 D HN 0.923 nan 8.370 nan 0.000 0.426 53 I N -4.258 116.339 120.570 0.045 0.000 2.785 53 I HA 0.743 4.913 4.170 0.000 0.000 0.302 53 I C -0.318 175.798 176.117 -0.001 0.000 1.069 53 I CA -0.716 60.617 61.300 0.055 0.000 1.045 53 I CB 2.595 40.678 38.000 0.138 0.000 1.236 53 I HN -0.193 nan 8.210 nan 0.000 0.429 54 S N 3.523 119.209 115.700 -0.023 0.000 2.568 54 S HA 0.838 5.308 4.470 0.000 0.000 0.293 54 S C -0.939 173.654 174.600 -0.013 0.000 1.089 54 S CA -0.580 57.533 58.200 -0.145 0.000 0.945 54 S CB 1.704 64.806 63.200 -0.164 0.000 1.077 54 S HN 0.661 nan 8.310 nan 0.000 0.485 55 F N -1.231 118.728 119.950 0.014 0.000 2.613 55 F HA 0.746 5.273 4.527 0.000 0.000 0.310 55 F C -0.620 175.189 175.800 0.016 0.000 1.085 55 F CA -0.869 57.130 58.000 -0.002 0.000 0.945 55 F CB 1.242 40.227 39.000 -0.024 0.000 1.298 55 F HN 0.303 nan 8.300 nan 0.000 0.455 56 T N 3.227 117.938 114.554 0.261 0.000 2.770 56 T HA 0.493 4.844 4.350 0.000 0.000 0.297 56 T C -0.038 174.772 174.700 0.182 0.000 0.997 56 T CA -0.679 61.535 62.100 0.192 0.000 0.949 56 T CB 0.924 69.848 68.868 0.093 0.000 0.941 56 T HN 0.745 nan 8.240 nan 0.000 0.457 57 V N 3.310 123.352 119.914 0.214 0.000 2.924 57 V HA 0.445 4.565 4.120 0.000 0.000 0.305 57 V C -2.110 174.024 176.094 0.066 0.000 1.073 57 V CA -1.964 60.399 62.300 0.105 0.000 1.098 57 V CB -0.216 31.681 31.823 0.124 0.000 1.000 57 V HN 0.525 nan 8.190 nan 0.000 0.484 58 P HA 0.164 nan 4.420 nan 0.000 0.271 58 P C -0.136 177.191 177.300 0.044 0.000 1.244 58 P CA -0.278 62.841 63.100 0.031 0.000 0.793 58 P CB 0.438 32.148 31.700 0.018 0.000 0.984 59 V N 0.272 120.209 119.914 0.039 0.000 2.740 59 V HA 0.326 4.446 4.120 0.000 0.000 0.303 59 V C 1.771 177.891 176.094 0.044 0.000 1.054 59 V CA 1.717 64.043 62.300 0.044 0.000 1.106 59 V CB -0.369 31.475 31.823 0.035 0.000 0.957 59 V HN 1.068 nan 8.190 nan 0.000 0.486 60 G N 3.305 112.137 108.800 0.054 0.000 2.175 60 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 60 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 60 G C 0.293 175.234 174.900 0.068 0.000 0.982 60 G CA 0.457 45.590 45.100 0.054 0.000 0.641 60 G HN 1.285 nan 8.290 nan 0.000 0.527 61 T N -1.861 112.739 114.554 0.077 0.000 2.907 61 T HA 0.781 5.131 4.350 0.000 0.000 0.290 61 T C -0.424 174.381 174.700 0.175 0.000 1.066 61 T CA -0.216 61.930 62.100 0.077 0.000 1.012 61 T CB 2.585 71.454 68.868 0.003 0.000 1.184 61 T HN 1.546 nan 8.240 nan 0.000 0.522 62 Y N -1.150 119.185 120.300 0.058 0.000 2.602 62 Y HA 0.829 5.380 4.550 0.000 0.000 0.342 62 Y C -0.138 175.818 175.900 0.093 0.000 1.029 62 Y CA -1.573 56.575 58.100 0.081 0.000 1.080 62 Y CB 0.993 39.492 38.460 0.065 0.000 1.284 62 Y HN 0.967 nan 8.280 nan 0.000 0.485 63 G N 2.314 111.210 108.800 0.160 0.000 2.329 63 G HA2 0.450 4.410 3.960 0.000 0.000 0.309 63 G HA3 0.450 4.410 3.960 0.000 0.000 0.309 63 G C -1.164 173.789 174.900 0.087 0.000 1.110 63 G CA -1.018 44.119 45.100 0.062 0.000 0.923 63 G HN 0.780 nan 8.290 nan 0.000 0.430 64 R N 3.014 123.442 120.500 -0.120 0.000 2.265 64 R HA 0.292 4.632 4.340 0.000 0.000 0.319 64 R C -0.176 176.170 176.300 0.076 0.000 1.006 64 R CA -0.813 55.315 56.100 0.047 0.000 0.880 64 R CB 0.633 30.919 30.300 -0.024 0.000 1.077 64 R HN 0.266 nan 8.270 nan 0.000 0.454 65 I N 4.335 124.981 120.570 0.127 0.000 2.308 65 I HA 0.231 4.401 4.170 0.000 0.000 0.293 65 I C 0.371 176.527 176.117 0.065 0.000 1.078 65 I CA 0.021 61.380 61.300 0.099 0.000 1.292 65 I CB 0.320 38.385 38.000 0.108 0.000 1.423 65 I HN 0.639 nan 8.210 nan 0.000 0.493 66 A N 9.452 132.297 122.820 0.042 0.000 2.330 66 A HA 0.900 5.221 4.320 0.000 0.000 0.329 66 A C -2.604 174.987 177.584 0.012 0.000 1.135 66 A CA -1.653 50.400 52.037 0.028 0.000 0.817 66 A CB 1.100 20.109 19.000 0.014 0.000 1.269 66 A HN 0.388 nan 8.150 nan 0.000 0.469 67 P HA 0.192 nan 4.420 nan 0.000 0.271 67 P C -0.726 176.561 177.300 -0.022 0.000 1.216 67 P CA -0.014 63.081 63.100 -0.008 0.000 0.776 67 P CB 0.370 32.065 31.700 -0.009 0.000 0.881 68 R N 1.874 122.355 120.500 -0.031 0.000 2.401 68 R HA 0.146 4.486 4.340 0.000 0.000 0.299 68 R C 1.308 177.580 176.300 -0.047 0.000 1.064 68 R CA -0.049 56.027 56.100 -0.040 0.000 1.000 68 R CB 0.004 30.279 30.300 -0.042 0.000 0.973 68 R HN 0.492 nan 8.270 nan 0.000 0.438 69 S N 2.535 118.211 115.700 -0.041 0.000 2.359 69 S HA -0.171 4.299 4.470 0.000 0.000 0.224 69 S C 2.068 176.639 174.600 -0.048 0.000 1.035 69 S CA 1.632 59.807 58.200 -0.042 0.000 1.018 69 S CB -0.271 62.908 63.200 -0.035 0.000 0.876 69 S HN 0.938 nan 8.310 nan 0.000 0.448 70 G N 2.054 110.828 108.800 -0.043 0.000 2.529 70 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 70 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 70 G C 1.269 176.130 174.900 -0.065 0.000 1.177 70 G CA 1.106 46.182 45.100 -0.039 0.000 0.773 70 G HN 0.488 nan 8.290 nan 0.000 0.573 71 L N 0.445 121.610 121.223 -0.096 0.000 2.217 71 L HA 0.111 4.451 4.340 0.000 0.000 0.211 71 L C 3.283 180.031 176.870 -0.204 0.000 1.107 71 L CA 0.693 55.413 54.840 -0.201 0.000 0.783 71 L CB -0.372 41.526 42.059 -0.267 0.000 0.919 71 L HN 0.315 nan 8.230 nan 0.000 0.442 72 A N 0.045 122.789 122.820 -0.127 0.000 1.897 72 A HA -0.069 4.251 4.320 0.000 0.000 0.215 72 A C 2.331 179.862 177.584 -0.087 0.000 1.181 72 A CA 1.284 53.260 52.037 -0.102 0.000 0.620 72 A CB -0.589 18.366 19.000 -0.075 0.000 0.821 72 A HN 0.138 nan 8.150 nan 0.000 0.443 73 V N 0.296 120.167 119.914 -0.072 0.000 2.270 73 V HA -0.234 3.886 4.120 0.000 0.000 0.245 73 V C 2.372 178.436 176.094 -0.050 0.000 1.043 73 V CA 2.370 64.638 62.300 -0.054 0.000 1.014 73 V CB -0.663 31.136 31.823 -0.041 0.000 0.645 73 V HN 0.532 nan 8.190 nan 0.000 0.447 74 K N -0.011 120.356 120.400 -0.055 0.000 2.186 74 K HA 0.060 4.380 4.320 0.000 0.000 0.202 74 K C 1.428 177.999 176.600 -0.049 0.000 1.052 74 K CA 0.964 57.229 56.287 -0.037 0.000 0.965 74 K CB -0.018 32.472 32.500 -0.017 0.000 0.746 74 K HN 0.445 nan 8.250 nan 0.000 0.457 75 N N -0.565 118.063 118.700 -0.119 0.000 2.181 75 N HA 0.034 4.774 4.740 0.000 0.000 0.207 75 N C 0.586 176.010 175.510 -0.143 0.000 1.182 75 N CA 0.732 53.679 53.050 -0.172 0.000 0.893 75 N CB 1.738 39.944 38.487 -0.469 0.000 1.032 75 N HN 0.264 nan 8.380 nan 0.000 0.513 76 G N 1.716 110.455 108.800 -0.101 0.000 2.160 76 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 76 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 76 G C -0.106 174.804 174.900 0.017 0.000 1.008 76 G CA -0.230 44.859 45.100 -0.018 0.000 0.724 76 G HN 0.195 nan 8.290 nan 0.000 0.514 77 I N 0.603 121.108 120.570 -0.109 0.000 2.352 77 I HA 0.395 4.565 4.170 0.000 0.000 0.290 77 I C 0.503 176.622 176.117 0.003 0.000 1.036 77 I CA -0.285 60.962 61.300 -0.089 0.000 1.336 77 I CB 1.148 38.958 38.000 -0.317 0.000 1.407 77 I HN 0.374 nan 8.210 nan 0.000 0.497 78 Q N 5.091 124.971 119.800 0.132 0.000 2.309 78 Q HA 0.405 4.745 4.340 0.000 0.000 0.264 78 Q C -0.315 175.751 176.000 0.111 0.000 1.008 78 Q CA -0.629 55.264 55.803 0.151 0.000 0.853 78 Q CB 1.597 30.519 28.738 0.307 0.000 1.314 78 Q HN 0.767 nan 8.270 nan 0.000 0.448 79 T N 0.494 115.081 114.554 0.056 0.000 2.919 79 T HA 0.635 4.985 4.350 0.000 0.000 0.302 79 T C 0.491 175.193 174.700 0.005 0.000 1.031 79 T CA -0.180 61.914 62.100 -0.010 0.000 1.127 79 T CB 0.967 69.838 68.868 0.005 0.000 0.952 79 T HN 0.644 nan 8.240 nan 0.000 0.540 80 G N 0.235 108.908 108.800 -0.211 0.000 2.667 80 G HA2 0.711 4.671 3.960 0.000 0.000 0.310 80 G HA3 0.711 4.671 3.960 0.000 0.000 0.310 80 G C 0.470 175.328 174.900 -0.069 0.000 1.259 80 G CA -0.393 44.608 45.100 -0.165 0.000 1.019 80 G HN 1.496 nan 8.290 nan 0.000 0.496 81 A N -0.959 121.867 122.820 0.011 0.000 5.251 81 A HA 0.217 4.537 4.320 0.000 0.000 0.334 81 A C 2.430 180.024 177.584 0.017 0.000 1.764 81 A CA 3.693 55.729 52.037 -0.002 0.000 0.708 81 A CB -1.402 17.567 19.000 -0.053 0.000 1.420 81 A HN 2.929 nan 8.150 nan 0.000 0.394 82 G N -4.311 104.495 108.800 0.010 0.000 2.232 82 G HA2 0.053 4.014 3.960 0.000 0.000 0.226 82 G HA3 0.053 4.014 3.960 0.000 0.000 0.226 82 G C 0.511 175.497 174.900 0.142 0.000 0.996 82 G CA 0.683 45.825 45.100 0.071 0.000 0.626 82 G HN 2.016 nan 8.290 nan 0.000 0.509 83 V N 2.589 122.552 119.914 0.083 0.000 2.338 83 V HA 0.467 4.588 4.120 0.000 0.000 0.255 83 V C 0.650 176.776 176.094 0.054 0.000 1.082 83 V CA -0.403 61.946 62.300 0.082 0.000 0.951 83 V CB 1.166 32.898 31.823 -0.152 0.000 1.102 83 V HN 0.306 nan 8.190 nan 0.000 0.489 84 V N 4.598 124.634 119.914 0.204 0.000 2.385 84 V HA 0.289 4.409 4.120 0.000 0.000 0.269 84 V C 0.302 176.528 176.094 0.221 0.000 1.043 84 V CA -0.670 61.700 62.300 0.116 0.000 0.906 84 V CB 1.132 33.089 31.823 0.224 0.000 0.995 84 V HN 0.707 nan 8.190 nan 0.000 0.467 85 D N 3.403 123.873 120.400 0.116 0.000 2.339 85 D HA 0.131 4.772 4.640 0.000 0.000 0.245 85 D C 1.151 177.565 176.300 0.189 0.000 1.115 85 D CA -0.332 53.754 54.000 0.142 0.000 0.917 85 D CB 1.336 42.185 40.800 0.081 0.000 1.192 85 D HN 0.434 nan 8.370 nan 0.000 0.428 86 R N 1.057 121.661 120.500 0.173 0.000 2.200 86 R HA -0.151 4.189 4.340 0.000 0.000 0.234 86 R C 0.651 177.022 176.300 0.119 0.000 1.127 86 R CA 1.388 57.580 56.100 0.153 0.000 0.989 86 R CB 0.158 30.532 30.300 0.123 0.000 0.869 86 R HN 0.439 nan 8.270 nan 0.000 0.459 87 D N -1.317 119.148 120.400 0.108 0.000 2.339 87 D HA -0.129 4.511 4.640 0.000 0.000 0.217 87 D C -0.243 176.112 176.300 0.091 0.000 1.050 87 D CA -0.228 53.819 54.000 0.079 0.000 0.856 87 D CB -0.408 40.430 40.800 0.063 0.000 0.922 87 D HN 0.191 nan 8.370 nan 0.000 0.518 88 Y N 2.389 122.677 120.300 -0.020 0.000 2.393 88 Y HA 0.306 4.856 4.550 0.000 0.000 0.338 88 Y C 1.153 177.000 175.900 -0.089 0.000 1.029 88 Y CA -0.103 57.962 58.100 -0.059 0.000 1.239 88 Y CB 1.243 39.654 38.460 -0.080 0.000 1.170 88 Y HN -0.080 nan 8.280 nan 0.000 0.515 89 T N 1.376 115.594 114.554 -0.561 0.000 3.040 89 T HA 0.377 4.728 4.350 0.000 0.000 0.266 89 T C 0.793 175.107 174.700 -0.642 0.000 1.005 89 T CA 0.109 61.925 62.100 -0.474 0.000 0.906 89 T CB -0.335 68.391 68.868 -0.237 0.000 1.082 89 T HN 0.737 nan 8.240 nan 0.000 0.531 90 G N 0.670 108.756 108.800 -1.190 0.000 2.621 90 G HA2 0.385 4.345 3.960 0.000 0.000 0.271 90 G HA3 0.385 4.345 3.960 0.000 0.000 0.271 90 G C -0.507 174.121 174.900 -0.453 0.000 1.236 90 G CA -0.709 43.942 45.100 -0.748 0.000 0.958 90 G HN 0.506 nan 8.290 nan 0.000 0.512 91 E N -1.026 119.089 120.200 -0.142 0.000 2.415 91 E HA 0.102 4.452 4.350 0.000 0.000 0.263 91 E C -0.249 176.412 176.600 0.101 0.000 0.995 91 E CA -0.307 56.075 56.400 -0.030 0.000 0.915 91 E CB 0.602 30.302 29.700 0.001 0.000 0.951 91 E HN 0.042 nan 8.360 nan 0.000 0.449 92 V N 6.760 126.700 119.914 0.043 0.000 2.405 92 V HA 0.085 4.206 4.120 0.000 0.000 0.264 92 V C 0.269 176.400 176.094 0.061 0.000 1.048 92 V CA 0.070 62.402 62.300 0.053 0.000 0.966 92 V CB 0.550 32.311 31.823 -0.103 0.000 1.015 92 V HN 0.528 nan 8.190 nan 0.000 0.477 93 K N 4.063 124.491 120.400 0.047 0.000 2.156 93 K HA 0.645 4.965 4.320 0.000 0.000 0.250 93 K C -0.945 175.661 176.600 0.010 0.000 0.955 93 K CA -0.802 55.503 56.287 0.030 0.000 0.855 93 K CB 2.576 35.087 32.500 0.018 0.000 1.101 93 K HN 0.318 nan 8.250 nan 0.000 0.434 94 V N 2.439 122.359 119.914 0.010 0.000 2.333 94 V HA 0.100 4.220 4.120 0.000 0.000 0.274 94 V C 0.098 176.155 176.094 -0.062 0.000 1.028 94 V CA -1.007 61.287 62.300 -0.010 0.000 0.851 94 V CB 1.262 33.097 31.823 0.021 0.000 1.000 94 V HN 0.435 nan 8.190 nan 0.000 0.456 95 V N 7.332 127.172 119.914 -0.123 0.000 2.485 95 V HA 0.181 4.301 4.120 0.000 0.000 0.287 95 V C 0.171 176.070 176.094 -0.325 0.000 1.022 95 V CA 0.263 62.410 62.300 -0.255 0.000 1.067 95 V CB 0.415 32.032 31.823 -0.344 0.000 0.967 95 V HN 0.590 nan 8.190 nan 0.000 0.479 96 L N 5.814 126.858 121.223 -0.299 0.000 2.346 96 L HA 0.626 4.966 4.340 0.000 0.000 0.276 96 L C -0.713 175.992 176.870 -0.275 0.000 1.006 96 L CA -0.330 54.370 54.840 -0.233 0.000 0.817 96 L CB 1.895 43.935 42.059 -0.031 0.000 1.272 96 L HN 0.457 nan 8.230 nan 0.000 0.421 97 F N 1.348 121.319 119.950 0.035 0.000 2.436 97 F HA 0.346 4.873 4.527 0.000 0.000 0.340 97 F C 0.430 176.239 175.800 0.013 0.000 1.113 97 F CA -0.733 57.266 58.000 -0.002 0.000 1.022 97 F CB 1.515 40.505 39.000 -0.017 0.000 1.128 97 F HN 0.417 nan 8.300 nan 0.000 0.466 98 N N 2.567 121.361 118.700 0.157 0.000 2.457 98 N HA 0.122 4.862 4.740 0.000 0.000 0.250 98 N C 0.318 175.846 175.510 0.029 0.000 0.982 98 N CA -0.196 52.915 53.050 0.101 0.000 0.941 98 N CB 0.304 38.850 38.487 0.098 0.000 1.120 98 N HN 0.631 nan 8.380 nan 0.000 0.505 99 H N 0.244 119.335 119.070 0.035 0.000 2.539 99 H HA 0.039 4.595 4.556 0.000 0.000 0.267 99 H C 0.718 176.050 175.328 0.007 0.000 0.982 99 H CA 0.112 56.169 56.048 0.014 0.000 1.146 99 H CB 0.613 30.375 29.762 0.000 0.000 1.382 99 H HN 0.549 nan 8.280 nan 0.000 0.577 100 S N 0.134 115.898 115.700 0.106 0.000 2.686 100 S HA 0.073 4.543 4.470 0.000 0.000 0.270 100 S C 1.061 175.692 174.600 0.052 0.000 1.194 100 S CA -0.670 57.570 58.200 0.067 0.000 0.990 100 S CB 1.791 65.021 63.200 0.051 0.000 1.029 100 S HN 0.124 nan 8.310 nan 0.000 0.560 101 Q N -0.049 119.777 119.800 0.044 0.000 2.320 101 Q HA 0.262 4.603 4.340 0.000 0.000 0.201 101 Q C -0.327 175.700 176.000 0.045 0.000 0.910 101 Q CA 0.278 56.104 55.803 0.038 0.000 0.946 101 Q CB 0.138 28.894 28.738 0.030 0.000 1.062 101 Q HN 0.539 nan 8.270 nan 0.000 0.503 102 R N 0.873 121.410 120.500 0.061 0.000 2.437 102 R HA 0.250 4.590 4.340 0.000 0.000 0.310 102 R C -0.805 175.557 176.300 0.104 0.000 0.955 102 R CA -0.713 55.432 56.100 0.075 0.000 0.851 102 R CB 1.263 31.613 30.300 0.083 0.000 1.161 102 R HN -0.047 nan 8.270 nan 0.000 0.446 103 D N 1.915 122.371 120.400 0.092 0.000 2.449 103 D HA -0.083 4.558 4.640 0.000 0.000 0.236 103 D C -0.786 175.621 176.300 0.179 0.000 1.149 103 D CA 0.692 54.757 54.000 0.109 0.000 0.878 103 D CB 0.468 41.305 40.800 0.062 0.000 1.198 103 D HN 0.309 nan 8.370 nan 0.000 0.446 104 F N 1.187 121.149 119.950 0.021 0.000 2.375 104 F HA 0.468 4.995 4.527 0.000 0.000 0.361 104 F C -0.201 175.608 175.800 0.015 0.000 1.117 104 F CA -0.905 57.107 58.000 0.019 0.000 1.037 104 F CB 0.782 39.797 39.000 0.024 0.000 1.192 104 F HN 0.301 nan 8.300 nan 0.000 0.452 105 A N 7.894 130.397 122.820 -0.528 0.000 2.320 105 A HA 0.613 4.933 4.320 0.000 0.000 0.287 105 A C -0.647 176.510 177.584 -0.713 0.000 1.181 105 A CA -0.388 51.376 52.037 -0.456 0.000 0.831 105 A CB 0.129 18.980 19.000 -0.247 0.000 1.102 105 A HN 0.795 nan 8.150 nan 0.000 0.513 106 I N 3.011 123.319 120.570 -0.437 0.000 2.433 106 I HA 0.332 4.503 4.170 0.000 0.000 0.292 106 I C -0.288 175.737 176.117 -0.153 0.000 1.001 106 I CA -0.816 60.298 61.300 -0.310 0.000 1.119 106 I CB 1.990 39.882 38.000 -0.180 0.000 1.289 106 I HN 0.488 nan 8.210 nan 0.000 0.438 107 K N 5.369 125.706 120.400 -0.104 0.000 2.164 107 K HA 0.353 4.673 4.320 0.000 0.000 0.258 107 K C -0.277 176.321 176.600 -0.003 0.000 0.951 107 K CA -1.017 55.243 56.287 -0.046 0.000 0.844 107 K CB 1.634 34.113 32.500 -0.034 0.000 1.099 107 K HN 0.427 nan 8.250 nan 0.000 0.435 108 K N 0.568 120.974 120.400 0.010 0.000 2.578 108 K HA -0.164 4.156 4.320 0.000 0.000 0.279 108 K C 0.797 177.433 176.600 0.060 0.000 0.983 108 K CA 1.896 58.204 56.287 0.035 0.000 1.078 108 K CB -0.039 32.474 32.500 0.022 0.000 0.852 108 K HN 0.863 nan 8.250 nan 0.000 0.490 109 G N 3.308 112.174 108.800 0.110 0.000 2.225 109 G HA2 -0.230 3.731 3.960 0.000 0.000 0.254 109 G HA3 -0.230 3.731 3.960 0.000 0.000 0.254 109 G C -0.220 174.822 174.900 0.237 0.000 0.988 109 G CA 0.406 45.611 45.100 0.175 0.000 0.625 109 G HN 0.695 nan 8.290 nan 0.000 0.527 110 D N 0.607 121.083 120.400 0.127 0.000 2.345 110 D HA 0.513 5.153 4.640 0.000 0.000 0.247 110 D C 0.930 177.235 176.300 0.008 0.000 1.108 110 D CA -0.208 53.834 54.000 0.068 0.000 0.894 110 D CB 0.615 41.428 40.800 0.022 0.000 1.203 110 D HN 0.249 nan 8.370 nan 0.000 0.430 111 R N 0.840 121.270 120.500 -0.117 0.000 2.401 111 R HA 0.185 4.525 4.340 0.000 0.000 0.299 111 R C 0.995 177.246 176.300 -0.082 0.000 1.064 111 R CA -0.091 55.846 56.100 -0.272 0.000 1.000 111 R CB 0.548 30.652 30.300 -0.326 0.000 0.973 111 R HN 0.336 nan 8.270 nan 0.000 0.438 112 V N -0.237 119.641 119.914 -0.060 0.000 3.548 112 V HA 0.654 4.774 4.120 0.000 0.000 0.279 112 V C 0.361 176.467 176.094 0.019 0.000 1.446 112 V CA 0.558 62.883 62.300 0.041 0.000 1.023 112 V CB 0.107 31.976 31.823 0.075 0.000 0.820 112 V HN 0.644 nan 8.190 nan 0.000 0.438 113 A N 0.797 123.605 122.820 -0.020 0.000 2.511 113 A HA 0.754 5.074 4.320 0.000 0.000 0.293 113 A C -1.501 176.071 177.584 -0.020 0.000 1.098 113 A CA -0.313 51.720 52.037 -0.007 0.000 0.643 113 A CB 1.177 20.191 19.000 0.022 0.000 1.302 113 A HN 0.649 nan 8.150 nan 0.000 0.446 114 Q N -0.080 119.720 119.800 -0.001 0.000 2.394 114 Q HA 0.760 5.100 4.340 0.000 0.000 0.273 114 Q C -1.603 174.415 176.000 0.030 0.000 1.089 114 Q CA -0.845 54.962 55.803 0.007 0.000 0.812 114 Q CB 2.053 30.781 28.738 -0.018 0.000 1.353 114 Q HN 1.098 nan 8.270 nan 0.000 0.438 115 L N 3.046 124.299 121.223 0.049 0.000 2.272 115 L HA 0.570 4.910 4.340 0.000 0.000 0.289 115 L C -1.566 175.329 176.870 0.043 0.000 1.032 115 L CA -0.343 54.510 54.840 0.020 0.000 0.810 115 L CB 0.970 42.967 42.059 -0.102 0.000 1.205 115 L HN 0.720 nan 8.230 nan 0.000 0.422 116 I N 5.912 126.465 120.570 -0.027 0.000 2.404 116 I HA 0.279 4.449 4.170 0.000 0.000 0.293 116 I C -0.471 175.567 176.117 -0.132 0.000 0.992 116 I CA -0.659 60.608 61.300 -0.056 0.000 1.149 116 I CB 1.752 39.705 38.000 -0.078 0.000 1.315 116 I HN 0.504 nan 8.210 nan 0.000 0.446 117 L N 6.222 127.391 121.223 -0.090 0.000 2.387 117 L HA 0.228 4.569 4.340 0.000 0.000 0.267 117 L C 0.174 176.947 176.870 -0.163 0.000 1.197 117 L CA -0.371 54.393 54.840 -0.126 0.000 1.070 117 L CB -0.544 41.493 42.059 -0.036 0.000 1.349 117 L HN 0.503 nan 8.230 nan 0.000 0.422 118 E N 3.446 123.447 120.200 -0.331 0.000 2.328 118 E HA 0.091 4.441 4.350 0.000 0.000 0.265 118 E C -0.122 176.392 176.600 -0.143 0.000 1.057 118 E CA -0.002 56.221 56.400 -0.294 0.000 0.916 118 E CB 0.796 30.154 29.700 -0.570 0.000 0.993 118 E HN 0.375 nan 8.360 nan 0.000 0.446 119 K N 3.173 123.550 120.400 -0.039 0.000 2.382 119 K HA 0.294 4.615 4.320 0.000 0.000 0.275 119 K C 0.567 177.211 176.600 0.073 0.000 1.009 119 K CA 0.129 56.429 56.287 0.021 0.000 0.970 119 K CB 0.399 32.909 32.500 0.017 0.000 0.934 119 K HN 0.465 nan 8.250 nan 0.000 0.479 120 I N -2.379 118.249 120.570 0.097 0.000 3.095 120 I HA 0.357 4.528 4.170 0.000 0.000 0.310 120 I C -0.759 175.404 176.117 0.077 0.000 1.196 120 I CA -1.506 59.864 61.300 0.117 0.000 0.985 120 I CB 1.768 39.883 38.000 0.192 0.000 1.250 120 I HN 0.074 nan 8.210 nan 0.000 0.446 121 V N 3.298 123.249 119.914 0.062 0.000 2.385 121 V HA 0.161 4.282 4.120 0.000 0.000 0.269 121 V C 0.193 176.314 176.094 0.045 0.000 1.043 121 V CA 0.046 62.373 62.300 0.045 0.000 0.906 121 V CB 0.662 32.504 31.823 0.032 0.000 0.995 121 V HN 0.967 nan 8.190 nan 0.000 0.467 122 D N 2.875 123.302 120.400 0.045 0.000 2.417 122 D HA -0.030 4.610 4.640 0.000 0.000 0.207 122 D C 0.606 176.923 176.300 0.029 0.000 1.075 122 D CA 0.139 54.163 54.000 0.041 0.000 0.851 122 D CB 0.322 41.156 40.800 0.056 0.000 0.976 122 D HN 0.615 nan 8.370 nan 0.000 0.505 123 D N 0.739 121.155 120.400 0.027 0.000 2.892 123 D HA 0.327 4.967 4.640 0.000 0.000 0.291 123 D C -0.027 176.283 176.300 0.017 0.000 1.341 123 D CA -0.731 53.282 54.000 0.021 0.000 0.844 123 D CB 0.012 40.824 40.800 0.021 0.000 1.093 123 D HN 0.159 nan 8.370 nan 0.000 0.480 124 A N 0.533 123.362 122.820 0.016 0.000 2.351 124 A HA 0.357 4.678 4.320 0.000 0.000 0.257 124 A C 0.439 178.028 177.584 0.010 0.000 1.087 124 A CA -0.486 51.559 52.037 0.013 0.000 0.798 124 A CB 0.590 19.597 19.000 0.012 0.000 1.033 124 A HN 0.240 nan 8.150 nan 0.000 0.488 125 Q N 1.290 121.095 119.800 0.009 0.000 2.274 125 Q HA 0.341 4.682 4.340 0.000 0.000 0.256 125 Q C -0.653 175.350 176.000 0.006 0.000 0.927 125 Q CA -0.040 55.767 55.803 0.007 0.000 0.939 125 Q CB 1.603 30.345 28.738 0.007 0.000 1.201 125 Q HN 0.654 nan 8.270 nan 0.000 0.426 126 I N 2.603 123.176 120.570 0.004 0.000 2.441 126 I HA 0.151 4.321 4.170 0.000 0.000 0.287 126 I C -0.257 175.862 176.117 0.003 0.000 1.049 126 I CA -0.372 60.930 61.300 0.003 0.000 1.381 126 I CB 0.967 38.968 38.000 0.002 0.000 1.409 126 I HN 0.205 nan 8.210 nan 0.000 0.523 127 V N 7.526 127.442 119.914 0.003 0.000 2.482 127 V HA 0.247 4.368 4.120 0.000 0.000 0.295 127 V C -0.069 176.026 176.094 0.002 0.000 1.026 127 V CA -0.669 61.633 62.300 0.003 0.000 0.856 127 V CB 2.000 33.825 31.823 0.003 0.000 1.001 127 V HN 0.362 nan 8.190 nan 0.000 0.424 128 V N 6.128 126.043 119.914 0.002 0.000 2.546 128 V HA 0.594 4.715 4.120 0.000 0.000 0.284 128 V C 0.081 176.175 176.094 0.001 0.000 1.050 128 V CA -0.182 62.119 62.300 0.001 0.000 0.981 128 V CB 1.631 33.455 31.823 0.001 0.000 0.990 128 V HN 0.759 nan 8.190 nan 0.000 0.474 129 V N 1.014 120.928 119.914 0.001 0.000 3.040 129 V HA 0.617 4.737 4.120 0.000 0.000 0.312 129 V C 0.361 176.455 176.094 0.001 0.000 1.115 129 V CA -0.673 61.628 62.300 0.001 0.000 0.998 129 V CB 2.099 33.922 31.823 0.002 0.000 1.042 129 V HN 0.565 nan 8.190 nan 0.000 0.433 130 D N 1.373 121.773 120.400 0.001 0.000 2.123 130 D HA 0.047 4.688 4.640 0.000 0.000 0.200 130 D C 1.085 177.385 176.300 0.001 0.000 0.976 130 D CA 2.021 56.021 54.000 0.001 0.000 0.831 130 D CB 0.483 41.283 40.800 0.001 0.000 0.974 130 D HN 0.907 nan 8.370 nan 0.000 0.469 131 S N -0.808 114.892 115.700 0.001 0.000 2.595 131 S HA 0.520 4.990 4.470 0.000 0.000 0.281 131 S C -0.576 174.025 174.600 0.001 0.000 1.117 131 S CA -0.947 57.254 58.200 0.001 0.000 0.873 131 S CB 1.729 64.929 63.200 0.001 0.000 1.108 131 S HN -0.143 nan 8.310 nan 0.000 0.477 132 L N 0.000 121.224 121.223 0.001 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.841 54.840 0.001 0.000 0.813 132 L CB 0.000 42.060 42.059 0.001 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502