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 2g4r_1_B DATA FIRST_RESID 4 DATA SEQUENCE RSARIVVVSS RAAAGVYTDD CGPIIAGWLE QHGFSSVQPQ VVADGNPVGE DATA SEQUENCE ALHDAVNAGV DVIITSGGTG ISPTDTTPEH TVAVLDYVIP GLADAIRRSG DATA SEQUENCE LPKVPTSVLS RGVCGVAGRT LIINLPGSPG GVRDGLGVLA DVLDHALEQI DATA SEQUENCE A 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.308 176.300 0.013 0.000 0.893 4 R CA 0.000 55.945 56.100 -0.258 0.000 0.921 4 R CB 0.000 29.852 30.300 -0.747 0.000 0.687 5 S N 0.118 115.948 115.700 0.216 0.000 2.536 5 S HA 0.962 5.432 4.470 -0.001 0.000 0.298 5 S C -0.113 174.704 174.600 0.361 0.000 1.083 5 S CA -0.109 58.270 58.200 0.299 0.000 0.995 5 S CB 2.142 65.428 63.200 0.145 0.000 1.058 5 S HN 2.374 nan 8.310 nan 0.000 0.488 6 A N 2.135 125.085 122.820 0.217 0.000 2.498 6 A HA 0.869 5.188 4.320 -0.001 0.000 0.298 6 A C -0.694 176.897 177.584 0.011 0.000 1.075 6 A CA -1.080 50.977 52.037 0.034 0.000 0.714 6 A CB 1.449 20.314 19.000 -0.225 0.000 1.299 6 A HN 0.824 nan 8.150 nan 0.000 0.407 7 R N 0.488 120.979 120.500 -0.015 0.000 2.637 7 R HA 0.627 4.967 4.340 -0.001 0.000 0.291 7 R C -1.381 174.892 176.300 -0.045 0.000 0.963 7 R CA -0.595 55.493 56.100 -0.019 0.000 0.901 7 R CB 1.884 32.178 30.300 -0.009 0.000 1.160 7 R HN 0.650 nan 8.270 nan 0.000 0.457 8 I N 2.211 122.758 120.570 -0.038 0.000 2.339 8 I HA 0.271 4.440 4.170 -0.001 0.000 0.290 8 I C -0.311 175.784 176.117 -0.037 0.000 0.994 8 I CA -0.928 60.344 61.300 -0.046 0.000 1.191 8 I CB 1.930 39.907 38.000 -0.038 0.000 1.343 8 I HN 0.147 nan 8.210 nan 0.000 0.458 9 V N 7.279 127.167 119.914 -0.044 0.000 2.293 9 V HA 0.244 4.363 4.120 -0.001 0.000 0.275 9 V C 0.158 176.227 176.094 -0.042 0.000 1.021 9 V CA -0.733 61.543 62.300 -0.040 0.000 0.815 9 V CB 1.353 33.151 31.823 -0.043 0.000 1.025 9 V HN 0.412 nan 8.190 nan 0.000 0.448 10 V N 5.831 125.724 119.914 -0.035 0.000 2.508 10 V HA 0.205 4.324 4.120 -0.001 0.000 0.281 10 V C 0.244 176.315 176.094 -0.037 0.000 1.041 10 V CA -0.150 62.129 62.300 -0.035 0.000 1.016 10 V CB 1.587 33.395 31.823 -0.024 0.000 0.984 10 V HN 0.614 nan 8.190 nan 0.000 0.478 11 V N 5.086 124.974 119.914 -0.045 0.000 2.294 11 V HA 0.582 4.701 4.120 -0.001 0.000 0.272 11 V C 0.107 176.169 176.094 -0.054 0.000 1.027 11 V CA 0.069 62.340 62.300 -0.048 0.000 0.823 11 V CB 1.095 32.890 31.823 -0.046 0.000 1.030 11 V HN 0.898 nan 8.190 nan 0.000 0.457 12 S N 2.827 118.496 115.700 -0.051 0.000 2.605 12 S HA 0.294 4.763 4.470 -0.001 0.000 0.279 12 S C 0.834 175.408 174.600 -0.043 0.000 1.166 12 S CA -0.175 57.987 58.200 -0.064 0.000 0.975 12 S CB 1.997 65.147 63.200 -0.083 0.000 1.111 12 S HN 0.562 nan 8.310 nan 0.000 0.465 13 S N 4.076 119.751 115.700 -0.041 0.000 2.368 13 S HA -0.099 4.370 4.470 -0.001 0.000 0.225 13 S C 1.896 176.496 174.600 -0.001 0.000 1.030 13 S CA 1.170 59.358 58.200 -0.021 0.000 0.999 13 S CB -0.228 62.961 63.200 -0.019 0.000 0.844 13 S HN 0.766 nan 8.310 nan 0.000 0.459 14 R N 1.127 121.627 120.500 -0.001 0.000 2.081 14 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 14 R C 2.597 178.958 176.300 0.101 0.000 1.131 14 R CA 1.300 57.437 56.100 0.062 0.000 0.960 14 R CB -0.485 29.865 30.300 0.084 0.000 0.856 14 R HN 0.421 nan 8.270 nan 0.000 0.436 15 A N 1.071 123.933 122.820 0.071 0.000 1.898 15 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 15 A C 2.360 179.972 177.584 0.047 0.000 1.181 15 A CA 1.461 53.550 52.037 0.087 0.000 0.620 15 A CB -0.657 18.378 19.000 0.058 0.000 0.819 15 A HN 0.384 nan 8.150 nan 0.000 0.442 16 A N -0.082 122.751 122.820 0.021 0.000 1.948 16 A HA 0.091 4.410 4.320 -0.001 0.000 0.220 16 A C 2.345 179.939 177.584 0.017 0.000 1.177 16 A CA 2.113 54.157 52.037 0.011 0.000 0.636 16 A CB -0.837 18.161 19.000 -0.003 0.000 0.815 16 A HN 1.124 nan 8.150 nan 0.000 0.449 17 A N -2.112 120.723 122.820 0.025 0.000 2.206 17 A HA 0.388 4.708 4.320 -0.001 0.000 0.211 17 A C 1.945 179.546 177.584 0.029 0.000 1.158 17 A CA 1.269 53.322 52.037 0.025 0.000 0.761 17 A CB -0.915 18.103 19.000 0.029 0.000 0.801 17 A HN 1.940 nan 8.150 nan 0.000 0.473 18 G N -1.942 106.880 108.800 0.037 0.000 2.162 18 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 18 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 18 G C 0.879 175.800 174.900 0.035 0.000 0.976 18 G CA 0.573 45.693 45.100 0.032 0.000 0.655 18 G HN 0.647 nan 8.290 nan 0.000 0.533 19 V N -1.259 118.693 119.914 0.062 0.000 2.649 19 V HA 0.260 4.379 4.120 -0.001 0.000 0.248 19 V C 1.154 177.287 176.094 0.065 0.000 1.054 19 V CA 1.414 63.752 62.300 0.063 0.000 1.073 19 V CB -0.177 31.699 31.823 0.089 0.000 0.699 19 V HN 0.417 nan 8.190 nan 0.000 0.463 20 Y N 0.077 120.374 120.300 -0.005 0.000 2.549 20 Y HA 0.496 5.045 4.550 -0.001 0.000 0.339 20 Y C 0.716 176.613 175.900 -0.005 0.000 1.053 20 Y CA -0.899 57.198 58.100 -0.005 0.000 1.105 20 Y CB 1.718 40.174 38.460 -0.007 0.000 1.258 20 Y HN 0.047 nan 8.280 nan 0.000 0.478 21 T N -0.534 114.078 114.554 0.097 0.000 2.882 21 T HA 0.197 4.546 4.350 -0.001 0.000 0.287 21 T C -0.571 174.219 174.700 0.149 0.000 0.992 21 T CA -0.861 61.292 62.100 0.089 0.000 1.076 21 T CB 0.970 69.851 68.868 0.022 0.000 0.961 21 T HN 0.544 nan 8.240 nan 0.000 0.490 22 D N 2.181 122.633 120.400 0.087 0.000 2.393 22 D HA 0.173 4.813 4.640 -0.001 0.000 0.232 22 D C 0.539 176.868 176.300 0.049 0.000 1.192 22 D CA -0.734 53.304 54.000 0.063 0.000 0.882 22 D CB 0.631 41.453 40.800 0.037 0.000 1.038 22 D HN 0.641 nan 8.370 nan 0.000 0.499 23 D N 1.739 122.172 120.400 0.054 0.000 2.277 23 D HA -0.071 4.568 4.640 -0.001 0.000 0.209 23 D C 1.747 178.061 176.300 0.023 0.000 0.970 23 D CA 0.150 54.174 54.000 0.039 0.000 0.874 23 D CB -0.679 40.149 40.800 0.047 0.000 0.982 23 D HN 0.372 nan 8.370 nan 0.000 0.504 24 C N 1.119 120.427 119.300 0.013 0.000 2.466 24 C HA 0.169 4.628 4.460 -0.001 0.000 0.278 24 C C 2.889 177.875 174.990 -0.007 0.000 1.288 24 C CA 0.788 59.803 59.018 -0.005 0.000 1.722 24 C CB -1.173 26.553 27.740 -0.022 0.000 2.017 24 C HN 0.528 nan 8.230 nan 0.000 0.488 25 G N 2.110 110.909 108.800 -0.003 0.000 2.529 25 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 25 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 25 G C -0.484 174.422 174.900 0.010 0.000 1.177 25 G CA 1.334 46.433 45.100 -0.002 0.000 0.773 25 G HN 0.400 nan 8.290 nan 0.000 0.573 26 P HA -0.012 nan 4.420 nan 0.000 0.218 26 P C 1.854 179.179 177.300 0.042 0.000 1.149 26 P CA 0.699 63.817 63.100 0.030 0.000 0.817 26 P CB -0.055 31.662 31.700 0.028 0.000 0.785 27 I N -1.464 119.127 120.570 0.035 0.000 2.252 27 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 27 I C 2.230 178.390 176.117 0.071 0.000 1.102 27 I CA 1.390 62.719 61.300 0.049 0.000 1.385 27 I CB -0.540 37.474 38.000 0.023 0.000 1.064 27 I HN -0.122 nan 8.210 nan 0.000 0.414 28 I N 0.822 121.411 120.570 0.032 0.000 2.286 28 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 28 I C 2.859 179.034 176.117 0.096 0.000 1.104 28 I CA 1.148 62.464 61.300 0.027 0.000 1.397 28 I CB -0.503 37.470 38.000 -0.046 0.000 1.072 28 I HN 0.154 nan 8.210 nan 0.000 0.417 29 A N 1.155 124.013 122.820 0.062 0.000 1.892 29 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 29 A C 2.439 180.087 177.584 0.106 0.000 1.188 29 A CA 2.216 54.292 52.037 0.066 0.000 0.631 29 A CB -1.565 17.462 19.000 0.044 0.000 0.822 29 A HN 0.472 nan 8.150 nan 0.000 0.447 30 G N -2.128 106.742 108.800 0.117 0.000 2.422 30 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 30 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 30 G C 1.403 176.402 174.900 0.165 0.000 1.146 30 G CA 1.017 46.188 45.100 0.118 0.000 0.769 30 G HN 0.714 nan 8.290 nan 0.000 0.547 31 W N 1.108 122.434 121.300 0.042 0.000 2.358 31 W HA -0.011 4.649 4.660 -0.000 0.000 0.303 31 W C 2.310 178.910 176.519 0.135 0.000 1.208 31 W CA 1.173 58.570 57.345 0.087 0.000 1.274 31 W CB -0.171 29.311 29.460 0.037 0.000 1.138 31 W HN 0.128 nan 8.180 nan 0.000 0.515 32 L N 0.425 121.844 121.223 0.327 0.000 2.046 32 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 32 L C 2.467 179.454 176.870 0.195 0.000 1.077 32 L CA 1.721 56.648 54.840 0.146 0.000 0.747 32 L CB -0.962 41.057 42.059 -0.067 0.000 0.896 32 L HN 0.037 nan 8.230 nan 0.000 0.432 33 E N -0.106 120.172 120.200 0.130 0.000 2.118 33 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 33 E C 2.154 178.765 176.600 0.019 0.000 0.992 33 E CA 1.134 57.594 56.400 0.100 0.000 0.804 33 E CB -0.130 29.610 29.700 0.065 0.000 0.741 33 E HN 0.602 nan 8.360 nan 0.000 0.458 34 Q N -0.318 119.439 119.800 -0.071 0.000 2.364 34 Q HA -0.092 4.247 4.340 -0.001 0.000 0.207 34 Q C 1.144 176.922 176.000 -0.371 0.000 0.970 34 Q CA 0.665 56.338 55.803 -0.216 0.000 0.888 34 Q CB 0.124 28.682 28.738 -0.300 0.000 0.951 34 Q HN 0.421 nan 8.270 nan 0.000 0.469 35 H N -1.093 117.849 119.070 -0.213 0.000 2.505 35 H HA 0.182 4.737 4.556 -0.001 0.000 0.289 35 H C 0.573 175.877 175.328 -0.041 0.000 1.052 35 H CA 0.566 56.519 56.048 -0.158 0.000 1.156 35 H CB 0.898 30.485 29.762 -0.292 0.000 1.507 35 H HN 0.371 nan 8.280 nan 0.000 0.548 36 G N 1.189 110.001 108.800 0.020 0.000 2.204 36 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 36 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 36 G C -0.479 174.313 174.900 -0.180 0.000 1.062 36 G CA -0.361 44.687 45.100 -0.087 0.000 0.798 36 G HN 0.188 nan 8.290 nan 0.000 0.496 37 F N 0.645 120.598 119.950 0.005 0.000 2.420 37 F HA 0.553 5.080 4.527 -0.001 0.000 0.342 37 F C 1.541 177.351 175.800 0.016 0.000 1.113 37 F CA 0.090 58.104 58.000 0.024 0.000 1.059 37 F CB 1.926 40.957 39.000 0.052 0.000 1.128 37 F HN 0.052 nan 8.300 nan 0.000 0.475 38 S N 0.917 116.707 115.700 0.151 0.000 2.325 38 S HA -0.100 4.370 4.470 -0.001 0.000 0.214 38 S C 1.488 176.153 174.600 0.109 0.000 1.031 38 S CA 0.654 58.911 58.200 0.095 0.000 0.972 38 S CB -0.399 62.831 63.200 0.051 0.000 0.908 38 S HN 0.722 nan 8.310 nan 0.000 0.453 39 S N 0.729 116.503 115.700 0.123 0.000 4.045 39 S HA -0.230 4.239 4.470 -0.001 0.000 0.538 39 S C 0.468 175.112 174.600 0.072 0.000 0.946 39 S CA 1.328 59.591 58.200 0.105 0.000 3.405 39 S CB -1.075 62.210 63.200 0.141 0.000 2.339 39 S HN 0.436 nan 8.310 nan 0.000 0.618 40 V N 2.529 122.480 119.914 0.062 0.000 2.667 40 V HA 0.318 4.438 4.120 -0.001 0.000 0.308 40 V C -0.249 175.861 176.094 0.028 0.000 1.048 40 V CA -0.796 61.527 62.300 0.038 0.000 0.928 40 V CB 1.599 33.439 31.823 0.029 0.000 1.004 40 V HN 0.641 nan 8.190 nan 0.000 0.444 41 Q N 5.937 125.751 119.800 0.023 0.000 2.304 41 Q HA 0.135 4.475 4.340 -0.001 0.000 0.301 41 Q C -2.248 173.758 176.000 0.010 0.000 1.063 41 Q CA -0.940 54.872 55.803 0.016 0.000 0.947 41 Q CB -0.085 28.661 28.738 0.014 0.000 1.201 41 Q HN 0.525 nan 8.270 nan 0.000 0.389 42 P HA -0.057 nan 4.420 nan 0.000 0.274 42 P C -0.895 176.404 177.300 -0.002 0.000 1.264 42 P CA 0.008 63.107 63.100 -0.001 0.000 0.795 42 P CB 0.566 32.265 31.700 -0.001 0.000 1.064 43 Q N -1.084 118.711 119.800 -0.008 0.000 2.416 43 Q HA 0.675 5.014 4.340 -0.001 0.000 0.279 43 Q C -1.435 174.558 176.000 -0.012 0.000 1.101 43 Q CA -0.954 54.844 55.803 -0.008 0.000 0.830 43 Q CB 2.063 30.795 28.738 -0.011 0.000 1.402 43 Q HN 0.034 nan 8.270 nan 0.000 0.445 44 V N 1.440 121.348 119.914 -0.010 0.000 2.525 44 V HA 0.656 4.776 4.120 -0.001 0.000 0.299 44 V C -0.772 175.312 176.094 -0.016 0.000 1.034 44 V CA -0.749 61.544 62.300 -0.011 0.000 0.863 44 V CB 1.554 33.376 31.823 -0.001 0.000 0.999 44 V HN 0.624 nan 8.190 nan 0.000 0.423 45 V N 1.863 121.761 119.914 -0.026 0.000 3.040 45 V HA 1.043 5.162 4.120 -0.001 0.000 0.312 45 V C 0.241 176.312 176.094 -0.039 0.000 1.115 45 V CA -0.755 61.525 62.300 -0.033 0.000 0.998 45 V CB 1.860 33.655 31.823 -0.045 0.000 1.042 45 V HN 1.130 nan 8.190 nan 0.000 0.433 46 A N 1.463 124.259 122.820 -0.040 0.000 2.346 46 A HA 0.400 4.719 4.320 -0.001 0.000 0.252 46 A C 0.248 177.798 177.584 -0.057 0.000 1.089 46 A CA -0.283 51.729 52.037 -0.040 0.000 0.797 46 A CB -0.236 18.745 19.000 -0.032 0.000 1.047 46 A HN 0.990 nan 8.150 nan 0.000 0.494 47 D N 0.001 120.373 120.400 -0.047 0.000 2.419 47 D HA 0.377 5.017 4.640 -0.001 0.000 0.236 47 D C 1.065 177.330 176.300 -0.057 0.000 1.165 47 D CA 2.074 56.049 54.000 -0.042 0.000 0.882 47 D CB 0.637 41.424 40.800 -0.021 0.000 1.201 47 D HN 1.093 nan 8.370 nan 0.000 0.443 48 G N 2.291 111.052 108.800 -0.064 0.000 2.503 48 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.235 48 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.235 48 G C 0.847 175.434 174.900 -0.521 0.000 1.179 48 G CA 0.297 45.347 45.100 -0.083 0.000 0.944 48 G HN 0.547 nan 8.290 nan 0.000 0.580 49 N N 1.863 120.376 118.700 -0.312 0.000 2.205 49 N HA -0.012 4.728 4.740 -0.001 0.000 0.186 49 N C -0.842 174.504 175.510 -0.273 0.000 1.015 49 N CA 1.850 54.715 53.050 -0.308 0.000 0.862 49 N CB -0.360 38.091 38.487 -0.060 0.000 0.986 49 N HN 0.407 nan 8.380 nan 0.000 0.429 50 P HA -0.115 nan 4.420 nan 0.000 0.218 50 P C 1.222 178.430 177.300 -0.153 0.000 1.148 50 P CA 0.751 63.772 63.100 -0.132 0.000 0.822 50 P CB 0.135 31.780 31.700 -0.092 0.000 0.784 51 V N 0.089 119.857 119.914 -0.244 0.000 2.255 51 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 51 V C 2.621 178.629 176.094 -0.143 0.000 1.051 51 V CA 2.597 64.783 62.300 -0.190 0.000 1.018 51 V CB -1.951 29.758 31.823 -0.190 0.000 0.641 51 V HN 0.177 nan 8.190 nan 0.000 0.445 52 G N -0.655 108.023 108.800 -0.203 0.000 2.469 52 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 52 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 52 G C 1.446 176.374 174.900 0.047 0.000 1.150 52 G CA 1.075 46.174 45.100 -0.002 0.000 0.763 52 G HN 0.594 nan 8.290 nan 0.000 0.561 53 E N 0.474 120.677 120.200 0.005 0.000 2.058 53 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 53 E C 2.942 179.561 176.600 0.032 0.000 0.997 53 E CA 0.956 57.377 56.400 0.034 0.000 0.801 53 E CB -0.215 29.482 29.700 -0.006 0.000 0.746 53 E HN 0.429 nan 8.360 nan 0.000 0.450 54 A N 1.017 123.831 122.820 -0.011 0.000 1.898 54 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 54 A C 2.204 179.778 177.584 -0.016 0.000 1.181 54 A CA 0.930 52.958 52.037 -0.014 0.000 0.620 54 A CB -0.572 18.408 19.000 -0.033 0.000 0.819 54 A HN 0.109 nan 8.150 nan 0.000 0.442 55 L N -1.677 119.520 121.223 -0.045 0.000 2.046 55 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 55 L C 2.556 179.370 176.870 -0.093 0.000 1.077 55 L CA 1.733 56.519 54.840 -0.091 0.000 0.747 55 L CB -0.777 41.193 42.059 -0.149 0.000 0.896 55 L HN 0.494 nan 8.230 nan 0.000 0.432 56 H N -0.859 118.206 119.070 -0.009 0.000 2.357 56 H HA -0.202 4.353 4.556 -0.001 0.000 0.301 56 H C 1.990 177.315 175.328 -0.006 0.000 1.082 56 H CA 1.662 57.706 56.048 -0.006 0.000 1.342 56 H CB 0.145 29.906 29.762 -0.001 0.000 1.389 56 H HN 0.314 nan 8.280 nan 0.000 0.511 57 D N -0.173 120.295 120.400 0.113 0.000 2.123 57 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 57 D C 2.199 178.524 176.300 0.041 0.000 0.992 57 D CA 1.244 55.281 54.000 0.061 0.000 0.833 57 D CB -0.064 40.758 40.800 0.036 0.000 0.954 57 D HN 0.413 nan 8.370 nan 0.000 0.455 58 A N -0.361 122.473 122.820 0.024 0.000 1.930 58 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 58 A C 2.393 179.986 177.584 0.014 0.000 1.175 58 A CA 1.221 53.265 52.037 0.012 0.000 0.627 58 A CB -0.594 18.402 19.000 -0.005 0.000 0.815 58 A HN 0.216 nan 8.150 nan 0.000 0.443 59 V N 1.095 121.016 119.914 0.012 0.000 2.307 59 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 59 V C 2.214 178.333 176.094 0.042 0.000 1.045 59 V CA 2.063 64.373 62.300 0.016 0.000 1.024 59 V CB -1.080 30.744 31.823 0.002 0.000 0.651 59 V HN 0.536 nan 8.190 nan 0.000 0.449 60 N N 1.127 119.867 118.700 0.065 0.000 2.137 60 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 60 N C 1.734 177.264 175.510 0.034 0.000 1.017 60 N CA 1.769 54.850 53.050 0.051 0.000 0.859 60 N CB -0.582 37.936 38.487 0.052 0.000 1.002 60 N HN 0.530 nan 8.380 nan 0.000 0.428 61 A N -0.294 122.545 122.820 0.031 0.000 2.067 61 A HA 0.337 4.656 4.320 -0.001 0.000 0.217 61 A C 1.486 179.085 177.584 0.026 0.000 1.156 61 A CA 1.097 53.150 52.037 0.026 0.000 0.683 61 A CB -0.437 18.578 19.000 0.025 0.000 0.808 61 A HN 0.381 nan 8.150 nan 0.000 0.455 62 G N -0.610 108.206 108.800 0.027 0.000 2.165 62 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.226 62 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.226 62 G C 0.283 175.203 174.900 0.032 0.000 1.035 62 G CA 0.343 45.458 45.100 0.026 0.000 0.744 62 G HN 1.717 nan 8.290 nan 0.000 0.501 63 V N -2.472 117.464 119.914 0.036 0.000 2.963 63 V HA 0.462 4.581 4.120 -0.001 0.000 0.306 63 V C 1.319 177.451 176.094 0.064 0.000 1.077 63 V CA 0.588 62.920 62.300 0.054 0.000 1.124 63 V CB 1.093 32.947 31.823 0.052 0.000 0.987 63 V HN 0.117 nan 8.190 nan 0.000 0.487 64 D N 1.693 122.155 120.400 0.105 0.000 2.144 64 D HA 0.011 4.650 4.640 -0.001 0.000 0.200 64 D C 0.709 177.082 176.300 0.122 0.000 0.978 64 D CA 1.940 56.011 54.000 0.120 0.000 0.833 64 D CB 0.295 41.194 40.800 0.165 0.000 0.961 64 D HN 0.790 nan 8.370 nan 0.000 0.470 65 V N -1.600 118.388 119.914 0.123 0.000 2.888 65 V HA 0.551 4.671 4.120 -0.001 0.000 0.309 65 V C -0.802 175.289 176.094 -0.005 0.000 1.114 65 V CA -1.097 61.235 62.300 0.054 0.000 0.940 65 V CB 2.498 34.351 31.823 0.051 0.000 1.021 65 V HN -0.155 nan 8.190 nan 0.000 0.426 66 I N 4.412 124.963 120.570 -0.032 0.000 2.418 66 I HA 0.542 4.711 4.170 -0.001 0.000 0.287 66 I C -0.638 175.435 176.117 -0.072 0.000 1.008 66 I CA -0.496 60.773 61.300 -0.051 0.000 1.104 66 I CB 1.977 39.947 38.000 -0.049 0.000 1.264 66 I HN 0.515 nan 8.210 nan 0.000 0.438 67 I N 5.577 126.094 120.570 -0.088 0.000 2.355 67 I HA 0.295 4.465 4.170 -0.001 0.000 0.288 67 I C 0.400 176.465 176.117 -0.086 0.000 0.999 67 I CA -0.377 60.861 61.300 -0.103 0.000 1.163 67 I CB 1.829 39.745 38.000 -0.141 0.000 1.316 67 I HN 0.587 nan 8.210 nan 0.000 0.454 68 T N 1.891 116.397 114.554 -0.081 0.000 2.943 68 T HA 0.518 4.868 4.350 -0.001 0.000 0.284 68 T C -0.276 174.380 174.700 -0.073 0.000 1.015 68 T CA -0.710 61.349 62.100 -0.069 0.000 1.042 68 T CB 2.005 70.839 68.868 -0.057 0.000 1.055 68 T HN 0.467 nan 8.240 nan 0.000 0.500 69 S N 0.769 116.431 115.700 -0.063 0.000 2.672 69 S HA 0.704 5.173 4.470 -0.001 0.000 0.291 69 S C 0.058 174.624 174.600 -0.056 0.000 1.145 69 S CA 0.503 58.665 58.200 -0.063 0.000 1.013 69 S CB 0.053 63.216 63.200 -0.062 0.000 1.017 69 S HN 2.064 nan 8.310 nan 0.000 0.487 70 G N 2.640 111.406 108.800 -0.056 0.000 2.663 70 G HA2 0.388 4.347 3.960 -0.001 0.000 0.686 70 G HA3 0.388 4.347 3.960 -0.001 0.000 0.686 70 G C 0.701 175.574 174.900 -0.045 0.000 1.288 70 G CA 0.235 45.302 45.100 -0.055 0.000 0.836 70 G HN 2.178 nan 8.290 nan 0.000 0.584 71 G N -1.701 107.073 108.800 -0.043 0.000 2.160 71 G HA2 0.059 4.018 3.960 -0.001 0.000 0.251 71 G HA3 0.059 4.018 3.960 -0.001 0.000 0.251 71 G C 1.281 176.170 174.900 -0.019 0.000 1.008 71 G CA 1.867 46.950 45.100 -0.028 0.000 0.724 71 G HN 2.619 nan 8.290 nan 0.000 0.514 72 T N -2.406 112.132 114.554 -0.027 0.000 3.069 72 T HA 0.534 4.883 4.350 -0.001 0.000 0.252 72 T C 1.662 176.347 174.700 -0.024 0.000 1.053 72 T CA 1.087 63.172 62.100 -0.024 0.000 0.964 72 T CB 0.780 69.629 68.868 -0.031 0.000 1.005 72 T HN 1.208 nan 8.240 nan 0.000 0.532 73 G N 2.232 111.016 108.800 -0.026 0.000 2.468 73 G HA2 0.468 4.427 3.960 -0.001 0.000 0.264 73 G HA3 0.468 4.427 3.960 -0.001 0.000 0.264 73 G C 0.698 175.587 174.900 -0.020 0.000 1.460 73 G CA -0.176 44.910 45.100 -0.024 0.000 1.060 73 G HN 0.686 nan 8.290 nan 0.000 0.543 74 I N -1.479 119.079 120.570 -0.018 0.000 4.009 74 I HA 0.317 4.487 4.170 -0.001 0.000 0.331 74 I C 0.849 176.957 176.117 -0.014 0.000 1.462 74 I CA -0.313 60.978 61.300 -0.016 0.000 1.117 74 I CB 0.280 38.272 38.000 -0.014 0.000 1.091 74 I HN 0.289 nan 8.210 nan 0.000 0.410 75 S N 1.493 117.184 115.700 -0.016 0.000 2.614 75 S HA 0.436 4.905 4.470 -0.001 0.000 0.265 75 S C -1.486 173.107 174.600 -0.011 0.000 1.303 75 S CA -0.728 57.464 58.200 -0.015 0.000 1.000 75 S CB 0.941 64.130 63.200 -0.019 0.000 0.935 75 S HN -0.021 nan 8.310 nan 0.000 0.551 76 P HA -0.011 nan 4.420 nan 0.000 0.220 76 P C 1.207 178.506 177.300 -0.001 0.000 1.148 76 P CA 1.332 64.429 63.100 -0.005 0.000 0.803 76 P CB -0.265 31.433 31.700 -0.004 0.000 0.782 77 T N -5.701 108.851 114.554 -0.004 0.000 3.086 77 T HA 0.086 4.436 4.350 -0.001 0.000 0.250 77 T C 0.428 175.130 174.700 0.003 0.000 1.074 77 T CA -0.193 61.907 62.100 0.000 0.000 0.988 77 T CB -0.529 68.334 68.868 -0.009 0.000 0.988 77 T HN -0.095 nan 8.240 nan 0.000 0.530 78 D N 3.515 123.914 120.400 -0.002 0.000 2.402 78 D HA 0.188 4.827 4.640 -0.001 0.000 0.235 78 D C 0.856 177.165 176.300 0.014 0.000 1.226 78 D CA 0.318 54.317 54.000 -0.001 0.000 0.918 78 D CB 1.125 41.918 40.800 -0.012 0.000 1.043 78 D HN 0.549 nan 8.370 nan 0.000 0.506 79 T N -2.170 112.412 114.554 0.047 0.000 3.231 79 T HA 0.053 4.403 4.350 -0.001 0.000 0.292 79 T C 1.467 176.257 174.700 0.150 0.000 1.001 79 T CA -0.372 61.776 62.100 0.082 0.000 0.920 79 T CB 0.291 69.244 68.868 0.142 0.000 1.140 79 T HN 0.017 nan 8.240 nan 0.000 0.525 80 T N 3.510 118.117 114.554 0.088 0.000 2.684 80 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 80 T C -0.809 173.919 174.700 0.047 0.000 1.036 80 T CA 1.697 63.841 62.100 0.072 0.000 1.148 80 T CB -1.174 67.702 68.868 0.014 0.000 0.863 80 T HN 0.376 nan 8.240 nan 0.000 0.436 81 P HA -0.022 nan 4.420 nan 0.000 0.217 81 P C 1.301 178.582 177.300 -0.032 0.000 1.150 81 P CA 1.058 64.150 63.100 -0.014 0.000 0.832 81 P CB 0.005 31.692 31.700 -0.022 0.000 0.787 82 E N -1.437 118.725 120.200 -0.063 0.000 2.031 82 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 82 E C 2.120 178.610 176.600 -0.183 0.000 0.994 82 E CA 1.232 57.541 56.400 -0.152 0.000 0.800 82 E CB -0.957 28.591 29.700 -0.253 0.000 0.752 82 E HN 0.432 nan 8.360 nan 0.000 0.447 83 H N -0.495 118.560 119.070 -0.025 0.000 2.457 83 H HA 0.024 4.579 4.556 -0.001 0.000 0.294 83 H C 1.911 177.207 175.328 -0.054 0.000 1.064 83 H CA 1.616 57.647 56.048 -0.028 0.000 1.330 83 H CB -0.032 29.714 29.762 -0.026 0.000 1.395 83 H HN 0.174 nan 8.280 nan 0.000 0.541 84 T N 0.552 115.130 114.554 0.040 0.000 2.732 84 T HA -0.070 4.279 4.350 -0.001 0.000 0.261 84 T C 2.428 177.101 174.700 -0.044 0.000 1.040 84 T CA 1.021 63.109 62.100 -0.020 0.000 1.145 84 T CB -0.414 68.439 68.868 -0.025 0.000 0.866 84 T HN 0.074 nan 8.240 nan 0.000 0.427 85 V N 1.886 121.777 119.914 -0.038 0.000 2.469 85 V HA -0.171 3.949 4.120 -0.001 0.000 0.251 85 V C 2.845 178.920 176.094 -0.032 0.000 1.064 85 V CA 1.585 63.864 62.300 -0.036 0.000 1.066 85 V CB -1.171 30.633 31.823 -0.031 0.000 0.667 85 V HN 0.533 nan 8.190 nan 0.000 0.461 86 A N -0.419 122.383 122.820 -0.030 0.000 1.969 86 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 86 A C 2.315 179.903 177.584 0.006 0.000 1.169 86 A CA 1.940 53.976 52.037 -0.003 0.000 0.635 86 A CB -0.394 18.613 19.000 0.012 0.000 0.810 86 A HN 0.377 nan 8.150 nan 0.000 0.445 87 V N 0.040 119.914 119.914 -0.066 0.000 2.535 87 V HA 0.040 4.159 4.120 -0.001 0.000 0.246 87 V C 1.251 177.275 176.094 -0.117 0.000 1.045 87 V CA 0.304 62.496 62.300 -0.181 0.000 1.058 87 V CB -0.712 30.878 31.823 -0.388 0.000 0.689 87 V HN 0.438 nan 8.190 nan 0.000 0.461 88 L N 1.102 122.264 121.223 -0.102 0.000 2.483 88 L HA 0.030 4.369 4.340 -0.001 0.000 0.276 88 L C 1.391 178.207 176.870 -0.089 0.000 1.213 88 L CA -0.026 54.743 54.840 -0.119 0.000 0.843 88 L CB 0.223 42.216 42.059 -0.111 0.000 1.107 88 L HN 0.253 nan 8.230 nan 0.000 0.487 89 D N 0.784 121.096 120.400 -0.147 0.000 2.162 89 D HA -0.030 4.609 4.640 -0.001 0.000 0.203 89 D C -0.380 175.943 176.300 0.038 0.000 0.967 89 D CA 1.445 55.407 54.000 -0.064 0.000 0.840 89 D CB 0.172 40.935 40.800 -0.062 0.000 0.972 89 D HN 0.482 nan 8.370 nan 0.000 0.482 90 Y N -1.967 118.332 120.300 -0.001 0.000 2.677 90 Y HA 0.464 5.014 4.550 -0.001 0.000 0.334 90 Y C -0.708 175.189 175.900 -0.005 0.000 1.196 90 Y CA -1.886 56.213 58.100 -0.002 0.000 1.059 90 Y CB 0.675 39.136 38.460 0.001 0.000 1.315 90 Y HN -0.218 nan 8.280 nan 0.000 0.455 91 V N -0.036 120.012 119.914 0.223 0.000 2.973 91 V HA 0.689 4.808 4.120 -0.001 0.000 0.314 91 V C -0.396 175.814 176.094 0.193 0.000 1.066 91 V CA -1.070 61.309 62.300 0.130 0.000 1.021 91 V CB 1.772 33.634 31.823 0.065 0.000 1.076 91 V HN 0.785 nan 8.190 nan 0.000 0.462 92 I N 3.181 123.821 120.570 0.116 0.000 2.555 92 I HA 0.351 4.520 4.170 -0.001 0.000 0.275 92 I C -1.540 174.610 176.117 0.054 0.000 1.082 92 I CA -1.623 59.739 61.300 0.103 0.000 1.167 92 I CB 1.911 39.970 38.000 0.098 0.000 1.312 92 I HN 0.555 nan 8.210 nan 0.000 0.493 93 P HA -0.117 nan 4.420 nan 0.000 0.217 93 P C 1.562 178.872 177.300 0.016 0.000 1.150 93 P CA 1.268 64.382 63.100 0.024 0.000 0.832 93 P CB 0.321 32.033 31.700 0.020 0.000 0.787 94 G N 0.005 108.817 108.800 0.020 0.000 2.422 94 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 94 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 94 G C 1.503 176.410 174.900 0.011 0.000 1.140 94 G CA 0.314 45.422 45.100 0.014 0.000 0.775 94 G HN 0.189 nan 8.290 nan 0.000 0.545 95 L N 1.238 122.470 121.223 0.015 0.000 2.044 95 L HA 0.274 4.613 4.340 -0.001 0.000 0.205 95 L C 3.143 180.007 176.870 -0.010 0.000 1.075 95 L CA 1.853 56.697 54.840 0.006 0.000 0.747 95 L CB -0.918 41.148 42.059 0.012 0.000 0.903 95 L HN 0.229 nan 8.230 nan 0.000 0.435 96 A N -0.439 122.375 122.820 -0.009 0.000 1.903 96 A HA -0.294 4.026 4.320 -0.001 0.000 0.219 96 A C 1.978 179.551 177.584 -0.017 0.000 1.191 96 A CA 2.255 54.282 52.037 -0.017 0.000 0.638 96 A CB -1.001 17.992 19.000 -0.012 0.000 0.823 96 A HN 0.548 nan 8.150 nan 0.000 0.451 97 D N -0.058 120.336 120.400 -0.010 0.000 2.117 97 D HA -0.054 4.585 4.640 -0.001 0.000 0.197 97 D C 2.220 178.512 176.300 -0.013 0.000 0.987 97 D CA 1.629 55.623 54.000 -0.010 0.000 0.829 97 D CB -0.609 40.188 40.800 -0.004 0.000 0.961 97 D HN 0.462 nan 8.370 nan 0.000 0.460 98 A N 0.647 123.460 122.820 -0.012 0.000 1.933 98 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 98 A C 2.375 179.944 177.584 -0.024 0.000 1.175 98 A CA 0.870 52.899 52.037 -0.014 0.000 0.628 98 A CB -0.690 18.305 19.000 -0.009 0.000 0.814 98 A HN 0.198 nan 8.150 nan 0.000 0.444 99 I N -1.121 119.429 120.570 -0.033 0.000 2.252 99 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 99 I C 2.775 178.867 176.117 -0.041 0.000 1.102 99 I CA 1.222 62.493 61.300 -0.048 0.000 1.385 99 I CB -0.350 37.613 38.000 -0.062 0.000 1.064 99 I HN 0.286 nan 8.210 nan 0.000 0.414 100 R N 0.511 120.991 120.500 -0.032 0.000 2.091 100 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 100 R C 2.400 178.687 176.300 -0.023 0.000 1.136 100 R CA 1.337 57.421 56.100 -0.027 0.000 0.959 100 R CB -0.258 30.029 30.300 -0.022 0.000 0.856 100 R HN 0.346 nan 8.270 nan 0.000 0.437 101 R N 0.210 120.699 120.500 -0.019 0.000 2.189 101 R HA -0.046 4.293 4.340 -0.001 0.000 0.218 101 R C 2.327 178.617 176.300 -0.016 0.000 1.074 101 R CA 1.312 57.403 56.100 -0.015 0.000 0.991 101 R CB -0.088 30.206 30.300 -0.011 0.000 0.883 101 R HN 0.263 nan 8.270 nan 0.000 0.457 102 S N -0.349 115.338 115.700 -0.021 0.000 2.474 102 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 102 S C 1.881 176.468 174.600 -0.021 0.000 0.997 102 S CA 1.056 59.243 58.200 -0.021 0.000 0.949 102 S CB -0.036 63.144 63.200 -0.033 0.000 0.766 102 S HN 0.397 nan 8.310 nan 0.000 0.517 103 G N 0.700 109.487 108.800 -0.022 0.000 2.813 103 G HA2 0.349 4.309 3.960 -0.001 0.000 0.209 103 G HA3 0.349 4.309 3.960 -0.001 0.000 0.209 103 G C 0.348 175.240 174.900 -0.013 0.000 1.150 103 G CA -0.230 44.859 45.100 -0.019 0.000 0.785 103 G HN 0.479 nan 8.290 nan 0.000 0.535 104 L N 0.614 121.831 121.223 -0.011 0.000 2.344 104 L HA 0.342 4.681 4.340 -0.001 0.000 0.272 104 L C -0.913 175.954 176.870 -0.005 0.000 1.035 104 L CA -1.832 53.003 54.840 -0.008 0.000 0.807 104 L CB 1.856 43.910 42.059 -0.008 0.000 1.237 104 L HN -0.104 nan 8.230 nan 0.000 0.442 105 P HA -0.019 nan 4.420 nan 0.000 0.240 105 P C 0.762 178.059 177.300 -0.004 0.000 1.190 105 P CA 0.507 63.605 63.100 -0.004 0.000 0.781 105 P CB 0.224 31.922 31.700 -0.002 0.000 0.931 106 K N 0.146 120.544 120.400 -0.004 0.000 2.097 106 K HA 0.009 4.329 4.320 -0.001 0.000 0.206 106 K C 0.653 177.250 176.600 -0.005 0.000 1.049 106 K CA 0.999 57.284 56.287 -0.003 0.000 0.933 106 K CB -0.548 31.950 32.500 -0.003 0.000 0.717 106 K HN -0.042 nan 8.250 nan 0.000 0.442 107 V N 2.749 122.659 119.914 -0.007 0.000 2.315 107 V HA 0.154 4.273 4.120 -0.001 0.000 0.265 107 V C -2.164 173.924 176.094 -0.010 0.000 1.019 107 V CA -1.401 60.894 62.300 -0.009 0.000 0.824 107 V CB 1.270 33.086 31.823 -0.011 0.000 1.072 107 V HN 0.035 nan 8.190 nan 0.000 0.448 108 P HA -0.103 nan 4.420 nan 0.000 0.222 108 P C 1.715 179.009 177.300 -0.010 0.000 1.147 108 P CA 1.247 64.342 63.100 -0.009 0.000 0.790 108 P CB 0.004 31.700 31.700 -0.007 0.000 0.780 109 T N -4.408 110.140 114.554 -0.011 0.000 3.098 109 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 109 T C 1.729 176.419 174.700 -0.016 0.000 1.145 109 T CA 0.836 62.928 62.100 -0.013 0.000 1.092 109 T CB -1.210 67.650 68.868 -0.012 0.000 0.908 109 T HN -0.018 nan 8.240 nan 0.000 0.526 110 S N 1.801 117.491 115.700 -0.017 0.000 2.402 110 S HA -0.127 4.342 4.470 -0.001 0.000 0.233 110 S C 2.239 176.827 174.600 -0.020 0.000 1.030 110 S CA 1.371 59.559 58.200 -0.020 0.000 1.003 110 S CB -0.804 62.383 63.200 -0.021 0.000 0.813 110 S HN 0.771 nan 8.310 nan 0.000 0.477 111 V N -0.008 119.896 119.914 -0.016 0.000 3.078 111 V HA 0.045 4.164 4.120 -0.001 0.000 0.265 111 V C 1.502 177.586 176.094 -0.016 0.000 1.122 111 V CA 1.293 63.584 62.300 -0.015 0.000 1.141 111 V CB -0.981 30.834 31.823 -0.012 0.000 0.735 111 V HN 0.480 nan 8.190 nan 0.000 0.498 112 L N 0.774 121.987 121.223 -0.017 0.000 2.492 112 L HA 0.153 4.492 4.340 -0.001 0.000 0.223 112 L C 1.623 178.481 176.870 -0.020 0.000 1.132 112 L CA 0.736 55.566 54.840 -0.017 0.000 0.850 112 L CB -0.268 41.781 42.059 -0.016 0.000 0.966 112 L HN 0.403 nan 8.230 nan 0.000 0.454 113 S N 0.731 116.417 115.700 -0.023 0.000 2.516 113 S HA 0.103 4.573 4.470 -0.001 0.000 0.282 113 S C 1.053 175.639 174.600 -0.024 0.000 1.286 113 S CA -0.373 57.811 58.200 -0.026 0.000 1.066 113 S CB 0.406 63.587 63.200 -0.031 0.000 0.884 113 S HN 0.277 nan 8.310 nan 0.000 0.491 114 R N 3.595 124.081 120.500 -0.023 0.000 2.480 114 R HA 0.176 4.515 4.340 -0.001 0.000 0.277 114 R C 1.189 177.475 176.300 -0.023 0.000 1.008 114 R CA -0.025 56.062 56.100 -0.021 0.000 1.090 114 R CB -0.072 30.216 30.300 -0.020 0.000 1.234 114 R HN 0.678 nan 8.270 nan 0.000 0.549 115 G N 1.155 109.939 108.800 -0.027 0.000 2.414 115 G HA2 0.233 4.192 3.960 -0.001 0.000 0.236 115 G HA3 0.233 4.192 3.960 -0.001 0.000 0.236 115 G C 0.230 175.114 174.900 -0.028 0.000 1.293 115 G CA -0.223 44.858 45.100 -0.031 0.000 0.869 115 G HN 0.102 nan 8.290 nan 0.000 0.556 116 V N -0.686 119.211 119.914 -0.028 0.000 3.113 116 V HA 0.851 4.970 4.120 -0.001 0.000 0.316 116 V C -0.130 175.945 176.094 -0.031 0.000 1.125 116 V CA -1.205 61.081 62.300 -0.024 0.000 1.026 116 V CB 1.461 33.272 31.823 -0.020 0.000 1.080 116 V HN 0.845 nan 8.190 nan 0.000 0.444 117 C N 0.697 119.984 119.300 -0.022 0.000 2.889 117 C HA 1.083 5.542 4.460 -0.001 0.000 0.307 117 C C 0.634 175.611 174.990 -0.021 0.000 1.251 117 C CA 0.353 59.355 59.018 -0.027 0.000 1.593 117 C CB 0.951 28.682 27.740 -0.016 0.000 2.104 117 C HN 1.650 nan 8.230 nan 0.000 0.476 118 G N 0.122 108.892 108.800 -0.050 0.000 2.340 118 G HA2 0.551 4.510 3.960 -0.001 0.000 0.299 118 G HA3 0.551 4.510 3.960 -0.001 0.000 0.299 118 G C -2.108 172.678 174.900 -0.191 0.000 1.291 118 G CA -0.309 44.734 45.100 -0.095 0.000 0.841 118 G HN 0.683 nan 8.290 nan 0.000 0.500 119 V N 0.239 119.887 119.914 -0.442 0.000 2.555 119 V HA 0.773 4.892 4.120 -0.001 0.000 0.302 119 V C 0.262 176.102 176.094 -0.423 0.000 1.038 119 V CA -0.196 61.845 62.300 -0.432 0.000 0.887 119 V CB 1.418 32.935 31.823 -0.510 0.000 0.991 119 V HN 1.568 nan 8.190 nan 0.000 0.434 120 A N 3.419 126.101 122.820 -0.229 0.000 2.323 120 A HA 0.799 5.118 4.320 -0.001 0.000 0.305 120 A C 0.786 178.316 177.584 -0.090 0.000 1.275 120 A CA 0.285 52.229 52.037 -0.155 0.000 0.804 120 A CB 0.559 19.482 19.000 -0.129 0.000 1.152 120 A HN 1.884 nan 8.150 nan 0.000 0.487 121 G N 2.384 111.146 108.800 -0.064 0.000 2.601 121 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.306 121 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.306 121 G C 0.642 175.533 174.900 -0.015 0.000 1.172 121 G CA 0.526 45.615 45.100 -0.017 0.000 0.966 121 G HN 0.794 nan 8.290 nan 0.000 0.542 122 R N 1.490 121.986 120.500 -0.006 0.000 2.577 122 R HA 0.341 4.680 4.340 -0.001 0.000 0.344 122 R C 0.047 176.347 176.300 0.000 0.000 1.037 122 R CA 0.476 56.578 56.100 0.003 0.000 1.102 122 R CB 0.212 30.521 30.300 0.014 0.000 1.313 122 R HN 0.432 nan 8.270 nan 0.000 0.561 123 T N 1.794 116.336 114.554 -0.020 0.000 2.771 123 T HA 0.299 4.648 4.350 -0.001 0.000 0.281 123 T C -0.360 174.316 174.700 -0.040 0.000 0.982 123 T CA -0.492 61.599 62.100 -0.016 0.000 0.978 123 T CB 1.637 70.493 68.868 -0.021 0.000 0.930 123 T HN -0.030 nan 8.240 nan 0.000 0.447 124 L N 5.717 126.933 121.223 -0.012 0.000 2.319 124 L HA 0.546 4.885 4.340 -0.001 0.000 0.280 124 L C -0.877 175.973 176.870 -0.035 0.000 1.099 124 L CA 0.027 54.854 54.840 -0.021 0.000 0.828 124 L CB -0.061 42.010 42.059 0.020 0.000 1.150 124 L HN 0.573 nan 8.230 nan 0.000 0.442 125 I N 6.387 126.922 120.570 -0.059 0.000 2.433 125 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 125 I C -0.715 175.366 176.117 -0.060 0.000 1.001 125 I CA -0.561 60.701 61.300 -0.064 0.000 1.119 125 I CB 1.829 39.781 38.000 -0.080 0.000 1.289 125 I HN 0.504 nan 8.210 nan 0.000 0.438 126 I N 5.384 125.914 120.570 -0.066 0.000 2.468 126 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 126 I C -0.631 175.439 176.117 -0.078 0.000 1.039 126 I CA -0.537 60.719 61.300 -0.073 0.000 1.074 126 I CB 1.565 39.510 38.000 -0.092 0.000 1.228 126 I HN 0.462 nan 8.210 nan 0.000 0.436 127 N N 7.560 126.220 118.700 -0.067 0.000 2.430 127 N HA 0.450 5.190 4.740 -0.001 0.000 0.265 127 N C -0.770 174.695 175.510 -0.076 0.000 1.100 127 N CA -0.067 52.944 53.050 -0.064 0.000 0.961 127 N CB 1.119 39.577 38.487 -0.048 0.000 1.075 127 N HN 0.425 nan 8.380 nan 0.000 0.478 128 L N 3.331 124.502 121.223 -0.085 0.000 2.334 128 L HA 0.581 4.920 4.340 -0.001 0.000 0.272 128 L C -1.937 174.889 176.870 -0.073 0.000 1.020 128 L CA -2.056 52.729 54.840 -0.091 0.000 0.812 128 L CB 1.510 43.497 42.059 -0.120 0.000 1.264 128 L HN 0.240 nan 8.230 nan 0.000 0.439 129 P HA 0.030 nan 4.420 nan 0.000 0.271 129 P C 0.469 177.733 177.300 -0.059 0.000 1.244 129 P CA -0.225 62.841 63.100 -0.058 0.000 0.793 129 P CB 0.541 32.210 31.700 -0.052 0.000 0.984 130 G N -0.570 108.196 108.800 -0.057 0.000 2.920 130 G HA2 0.000 3.960 3.960 -0.001 0.000 0.208 130 G HA3 0.000 3.960 3.960 -0.001 0.000 0.208 130 G C 0.461 175.329 174.900 -0.053 0.000 1.159 130 G CA 0.235 45.299 45.100 -0.060 0.000 0.784 130 G HN 0.649 nan 8.290 nan 0.000 0.535 131 S N 0.384 116.057 115.700 -0.045 0.000 2.508 131 S HA 0.489 4.958 4.470 -0.001 0.000 0.284 131 S C -1.093 173.490 174.600 -0.029 0.000 1.192 131 S CA -1.355 56.826 58.200 -0.032 0.000 1.070 131 S CB 2.842 66.025 63.200 -0.028 0.000 1.004 131 S HN -0.051 nan 8.310 nan 0.000 0.493 132 P HA 0.002 nan 4.420 nan 0.000 0.222 132 P C 1.475 178.762 177.300 -0.021 0.000 1.147 132 P CA 1.432 64.522 63.100 -0.016 0.000 0.790 132 P CB -0.422 31.279 31.700 0.002 0.000 0.780 133 G N 0.235 109.024 108.800 -0.018 0.000 2.403 133 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.216 133 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.216 133 G C 1.837 176.717 174.900 -0.034 0.000 1.154 133 G CA 0.749 45.836 45.100 -0.021 0.000 0.784 133 G HN 0.370 nan 8.290 nan 0.000 0.538 134 G N 0.371 109.147 108.800 -0.040 0.000 2.408 134 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.217 134 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.217 134 G C 1.730 176.586 174.900 -0.074 0.000 1.150 134 G CA 1.064 46.133 45.100 -0.052 0.000 0.776 134 G HN 0.295 nan 8.290 nan 0.000 0.542 135 V N 0.690 120.557 119.914 -0.078 0.000 2.244 135 V HA -0.155 3.964 4.120 -0.001 0.000 0.244 135 V C 2.950 178.962 176.094 -0.136 0.000 1.042 135 V CA 1.910 64.144 62.300 -0.110 0.000 1.006 135 V CB -0.452 31.317 31.823 -0.090 0.000 0.641 135 V HN 0.301 nan 8.190 nan 0.000 0.446 136 R N -0.147 120.298 120.500 -0.091 0.000 2.091 136 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 136 R C 2.056 178.301 176.300 -0.091 0.000 1.136 136 R CA 1.824 57.875 56.100 -0.083 0.000 0.959 136 R CB -0.608 29.676 30.300 -0.026 0.000 0.856 136 R HN 0.546 nan 8.270 nan 0.000 0.437 137 D N -0.313 120.043 120.400 -0.073 0.000 2.123 137 D HA -0.108 4.532 4.640 -0.001 0.000 0.196 137 D C 1.891 178.134 176.300 -0.095 0.000 0.992 137 D CA 1.559 55.521 54.000 -0.063 0.000 0.833 137 D CB -0.494 40.278 40.800 -0.047 0.000 0.954 137 D HN 0.388 nan 8.370 nan 0.000 0.455 138 G N 0.693 109.414 108.800 -0.132 0.000 2.408 138 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 138 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 138 G C 1.796 176.532 174.900 -0.273 0.000 1.150 138 G CA 0.217 45.214 45.100 -0.172 0.000 0.776 138 G HN 0.261 nan 8.290 nan 0.000 0.542 139 L N 0.911 121.895 121.223 -0.398 0.000 2.131 139 L HA 0.013 4.352 4.340 -0.001 0.000 0.210 139 L C 3.114 179.779 176.870 -0.341 0.000 1.092 139 L CA 0.798 55.201 54.840 -0.728 0.000 0.759 139 L CB -0.616 40.816 42.059 -1.046 0.000 0.903 139 L HN 0.303 nan 8.230 nan 0.000 0.435 140 G N -0.172 108.549 108.800 -0.131 0.000 2.440 140 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 140 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 140 G C 1.593 176.503 174.900 0.016 0.000 1.154 140 G CA 0.943 46.050 45.100 0.012 0.000 0.767 140 G HN 0.200 nan 8.290 nan 0.000 0.552 141 V N 0.924 120.813 119.914 -0.043 0.000 2.343 141 V HA -0.100 4.019 4.120 -0.001 0.000 0.247 141 V C 2.880 178.974 176.094 -0.001 0.000 1.051 141 V CA 1.372 63.659 62.300 -0.022 0.000 1.036 141 V CB -0.386 31.410 31.823 -0.046 0.000 0.654 141 V HN 0.348 nan 8.190 nan 0.000 0.451 142 L N 0.026 121.213 121.223 -0.060 0.000 2.201 142 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 142 L C 2.734 179.713 176.870 0.181 0.000 1.105 142 L CA 1.107 55.938 54.840 -0.015 0.000 0.775 142 L CB -0.856 41.053 42.059 -0.251 0.000 0.913 142 L HN 0.370 nan 8.230 nan 0.000 0.440 143 A N 1.234 124.219 122.820 0.274 0.000 1.903 143 A HA -0.271 4.049 4.320 -0.001 0.000 0.219 143 A C 1.704 179.439 177.584 0.252 0.000 1.191 143 A CA 2.378 54.639 52.037 0.375 0.000 0.638 143 A CB -0.564 18.668 19.000 0.386 0.000 0.823 143 A HN 0.627 nan 8.150 nan 0.000 0.451 144 D N -1.051 119.449 120.400 0.168 0.000 2.402 144 D HA 0.118 4.757 4.640 -0.001 0.000 0.216 144 D C 0.950 177.313 176.300 0.105 0.000 1.128 144 D CA 0.785 54.862 54.000 0.128 0.000 0.833 144 D CB -0.208 40.644 40.800 0.087 0.000 0.971 144 D HN 0.605 nan 8.370 nan 0.000 0.503 145 V N -3.038 116.947 119.914 0.118 0.000 3.562 145 V HA 0.256 4.375 4.120 -0.001 0.000 0.270 145 V C 1.808 177.998 176.094 0.160 0.000 1.418 145 V CA -0.223 62.149 62.300 0.120 0.000 1.033 145 V CB -0.111 31.764 31.823 0.086 0.000 0.820 145 V HN 0.102 nan 8.190 nan 0.000 0.441 146 L N 2.023 123.346 121.223 0.167 0.000 2.017 146 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 146 L C 2.141 179.125 176.870 0.191 0.000 1.073 146 L CA 2.893 57.844 54.840 0.186 0.000 0.745 146 L CB -0.828 41.380 42.059 0.248 0.000 0.894 146 L HN 0.490 nan 8.230 nan 0.000 0.432 147 D N -1.549 118.965 120.400 0.191 0.000 2.092 147 D HA -0.315 4.325 4.640 -0.001 0.000 0.193 147 D C 2.221 178.606 176.300 0.142 0.000 0.994 147 D CA 1.813 55.904 54.000 0.151 0.000 0.828 147 D CB -0.101 40.780 40.800 0.136 0.000 0.963 147 D HN 0.636 nan 8.370 nan 0.000 0.450 148 H N -0.577 118.535 119.070 0.070 0.000 2.387 148 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 148 H C 1.862 177.224 175.328 0.057 0.000 1.099 148 H CA 2.013 58.094 56.048 0.055 0.000 1.315 148 H CB -0.291 29.501 29.762 0.050 0.000 1.380 148 H HN 0.174 nan 8.280 nan 0.000 0.513 149 A N 0.704 123.611 122.820 0.145 0.000 1.865 149 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 149 A C 2.516 180.117 177.584 0.028 0.000 1.191 149 A CA 1.769 53.857 52.037 0.085 0.000 0.623 149 A CB -1.011 18.056 19.000 0.112 0.000 0.826 149 A HN 0.485 nan 8.150 nan 0.000 0.444 150 L N -0.361 120.895 121.223 0.055 0.000 2.083 150 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 150 L C 2.739 179.605 176.870 -0.007 0.000 1.083 150 L CA 1.926 56.792 54.840 0.043 0.000 0.752 150 L CB -0.697 41.408 42.059 0.077 0.000 0.899 150 L HN 0.781 nan 8.230 nan 0.000 0.433 151 E N 0.082 120.257 120.200 -0.043 0.000 2.106 151 E HA -0.297 4.053 4.350 -0.001 0.000 0.192 151 E C 2.148 178.675 176.600 -0.121 0.000 0.984 151 E CA 1.239 57.589 56.400 -0.083 0.000 0.806 151 E CB -0.226 29.419 29.700 -0.092 0.000 0.750 151 E HN 0.480 nan 8.360 nan 0.000 0.458 152 Q N 0.295 119.985 119.800 -0.184 0.000 2.119 152 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 152 Q C 2.289 178.262 176.000 -0.044 0.000 0.972 152 Q CA 1.465 57.176 55.803 -0.153 0.000 0.847 152 Q CB -0.022 28.607 28.738 -0.182 0.000 0.903 152 Q HN 0.448 nan 8.270 nan 0.000 0.433 153 I N 0.695 121.258 120.570 -0.012 0.000 2.226 153 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 153 I C 1.291 177.416 176.117 0.014 0.000 1.100 153 I CA 0.517 61.831 61.300 0.024 0.000 1.374 153 I CB -0.268 37.751 38.000 0.032 0.000 1.057 153 I HN 0.138 nan 8.210 nan 0.000 0.413 154 A N 0.000 122.818 122.820 -0.003 0.000 2.254 154 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 154 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 154 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486