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 1op9_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG SVQAGGSLRL ScSASGYTYI SGWFRQAPGK EREGVAAIRS DATA SEQUENCE SDGTTYYADS VKGRFTISQD NAKNTVYLQM NSLKPEDTAM YYcAATEVAG DATA SEQUENCE WPLDIGIYDY WGQGTEVTVS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.864 176.000 -0.226 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 1 Q CB 0.000 28.858 28.738 0.199 0.000 1.108 2 V N 1.852 121.393 119.914 -0.621 0.000 2.588 2 V HA 0.428 4.547 4.120 -0.002 0.000 0.304 2 V C -1.292 174.495 176.094 -0.511 0.000 1.042 2 V CA -0.571 61.291 62.300 -0.730 0.000 0.877 2 V CB 1.667 32.763 31.823 -1.212 0.000 0.996 2 V HN 0.367 nan 8.190 nan 0.000 0.425 3 Q N 3.817 123.465 119.800 -0.255 0.000 2.282 3 Q HA 0.731 5.070 4.340 -0.002 0.000 0.260 3 Q C -1.078 174.857 176.000 -0.109 0.000 0.964 3 Q CA -0.127 55.602 55.803 -0.122 0.000 0.880 3 Q CB 2.173 30.876 28.738 -0.058 0.000 1.286 3 Q HN 0.641 nan 8.270 nan 0.000 0.445 4 L N 2.077 123.266 121.223 -0.056 0.000 2.329 4 L HA 0.605 4.944 4.340 -0.002 0.000 0.279 4 L C -0.624 176.237 176.870 -0.014 0.000 1.014 4 L CA -1.058 53.748 54.840 -0.057 0.000 0.814 4 L CB 1.865 43.889 42.059 -0.059 0.000 1.257 4 L HN 0.508 nan 8.230 nan 0.000 0.424 5 Q N 2.390 122.176 119.800 -0.023 0.000 2.290 5 Q HA 0.395 4.734 4.340 -0.002 0.000 0.269 5 Q C -1.382 174.633 176.000 0.024 0.000 1.016 5 Q CA -0.473 55.337 55.803 0.010 0.000 0.754 5 Q CB 1.783 30.526 28.738 0.008 0.000 1.247 5 Q HN 0.511 nan 8.270 nan 0.000 0.451 6 E N 1.284 121.524 120.200 0.066 0.000 2.283 6 E HA 0.813 5.162 4.350 -0.002 0.000 0.267 6 E C -0.778 175.895 176.600 0.122 0.000 1.045 6 E CA -0.368 56.118 56.400 0.144 0.000 0.884 6 E CB 1.617 31.459 29.700 0.236 0.000 1.106 6 E HN 0.716 nan 8.360 nan 0.000 0.408 7 S N -0.868 114.918 115.700 0.142 0.000 2.611 7 S HA 0.677 5.146 4.470 -0.002 0.000 0.268 7 S C 0.491 175.123 174.600 0.053 0.000 1.156 7 S CA -0.448 57.799 58.200 0.080 0.000 0.817 7 S CB 1.316 64.552 63.200 0.060 0.000 1.122 7 S HN 1.042 nan 8.310 nan 0.000 0.466 8 G N -0.379 108.429 108.800 0.014 0.000 2.195 8 G HA2 0.054 4.013 3.960 -0.002 0.000 0.224 8 G HA3 0.054 4.013 3.960 -0.002 0.000 0.224 8 G C 0.737 175.597 174.900 -0.066 0.000 0.990 8 G CA 0.150 45.233 45.100 -0.028 0.000 0.639 8 G HN 1.688 nan 8.290 nan 0.000 0.514 9 G N -0.007 108.764 108.800 -0.048 0.000 2.554 9 G HA2 0.669 4.628 3.960 -0.002 0.000 0.238 9 G HA3 0.669 4.628 3.960 -0.002 0.000 0.238 9 G C 0.568 175.439 174.900 -0.048 0.000 1.259 9 G CA 0.911 45.974 45.100 -0.061 0.000 0.843 9 G HN 1.624 nan 8.290 nan 0.000 0.582 10 G N -1.074 107.695 108.800 -0.052 0.000 2.428 10 G HA2 0.491 4.450 3.960 -0.002 0.000 0.304 10 G HA3 0.491 4.450 3.960 -0.002 0.000 0.304 10 G C -1.023 173.858 174.900 -0.032 0.000 1.303 10 G CA -0.453 44.626 45.100 -0.037 0.000 0.825 10 G HN 0.884 nan 8.290 nan 0.000 0.484 11 S N -0.763 114.922 115.700 -0.024 0.000 2.442 11 S HA 0.692 5.161 4.470 -0.002 0.000 0.297 11 S C -0.409 174.175 174.600 -0.025 0.000 1.131 11 S CA -0.550 57.640 58.200 -0.016 0.000 1.092 11 S CB 1.482 64.679 63.200 -0.006 0.000 0.998 11 S HN 1.146 nan 8.310 nan 0.000 0.478 12 V N 3.130 123.028 119.914 -0.026 0.000 2.914 12 V HA 0.529 4.648 4.120 -0.002 0.000 0.314 12 V C -0.791 175.293 176.094 -0.017 0.000 1.084 12 V CA -0.807 61.474 62.300 -0.031 0.000 0.963 12 V CB 2.300 34.091 31.823 -0.053 0.000 1.025 12 V HN 0.859 nan 8.190 nan 0.000 0.432 13 Q N 2.810 122.600 119.800 -0.016 0.000 2.299 13 Q HA 0.693 5.032 4.340 -0.002 0.000 0.246 13 Q C 0.143 176.140 176.000 -0.004 0.000 0.935 13 Q CA 0.426 56.224 55.803 -0.008 0.000 0.887 13 Q CB 1.463 30.196 28.738 -0.009 0.000 1.223 13 Q HN 1.163 nan 8.270 nan 0.000 0.439 14 A N 1.971 124.793 122.820 0.004 0.000 2.587 14 A HA 0.366 4.685 4.320 -0.002 0.000 0.235 14 A C 1.145 178.732 177.584 0.004 0.000 1.044 14 A CA 0.895 52.938 52.037 0.010 0.000 0.754 14 A CB -0.899 18.109 19.000 0.012 0.000 0.968 14 A HN 1.288 nan 8.150 nan 0.000 0.509 15 G N 1.366 110.171 108.800 0.008 0.000 2.217 15 G HA2 0.000 3.959 3.960 -0.002 0.000 0.246 15 G HA3 0.000 3.959 3.960 -0.002 0.000 0.246 15 G C 0.984 175.879 174.900 -0.008 0.000 0.990 15 G CA 0.527 45.629 45.100 0.003 0.000 0.627 15 G HN 1.976 nan 8.290 nan 0.000 0.522 16 G N -0.332 108.458 108.800 -0.016 0.000 2.588 16 G HA2 0.612 4.571 3.960 -0.002 0.000 0.281 16 G HA3 0.612 4.571 3.960 -0.002 0.000 0.281 16 G C 0.017 174.884 174.900 -0.054 0.000 1.236 16 G CA 0.715 45.795 45.100 -0.034 0.000 0.969 16 G HN 0.870 nan 8.290 nan 0.000 0.504 17 S N -1.481 114.172 115.700 -0.077 0.000 2.607 17 S HA 0.736 5.205 4.470 -0.002 0.000 0.303 17 S C -1.127 173.385 174.600 -0.147 0.000 1.086 17 S CA -0.389 57.740 58.200 -0.118 0.000 0.995 17 S CB 1.767 64.902 63.200 -0.108 0.000 1.084 17 S HN 0.625 nan 8.310 nan 0.000 0.507 18 L N 1.560 122.654 121.223 -0.215 0.000 2.545 18 L HA 0.580 4.918 4.340 -0.002 0.000 0.258 18 L C -1.202 175.493 176.870 -0.290 0.000 0.942 18 L CA -0.300 54.402 54.840 -0.229 0.000 0.855 18 L CB 1.922 43.833 42.059 -0.247 0.000 1.374 18 L HN 0.709 nan 8.230 nan 0.000 0.411 19 R N 4.270 124.633 120.500 -0.229 0.000 2.480 19 R HA 0.772 5.110 4.340 -0.002 0.000 0.306 19 R C -1.644 174.535 176.300 -0.200 0.000 0.958 19 R CA -0.610 55.355 56.100 -0.224 0.000 0.861 19 R CB 1.096 31.315 30.300 -0.135 0.000 1.171 19 R HN 0.740 nan 8.270 nan 0.000 0.445 20 L N 2.156 123.192 121.223 -0.312 0.000 2.360 20 L HA 0.543 4.882 4.340 -0.002 0.000 0.271 20 L C -0.134 176.725 176.870 -0.020 0.000 1.057 20 L CA -0.802 53.874 54.840 -0.274 0.000 0.803 20 L CB 2.037 43.679 42.059 -0.695 0.000 1.207 20 L HN 0.627 nan 8.230 nan 0.000 0.445 21 S N 0.066 115.849 115.700 0.137 0.000 2.568 21 S HA 0.570 5.039 4.470 -0.002 0.000 0.293 21 S C -1.257 173.483 174.600 0.235 0.000 1.089 21 S CA -0.587 57.698 58.200 0.142 0.000 0.945 21 S CB 2.124 65.387 63.200 0.105 0.000 1.077 21 S HN 0.695 nan 8.310 nan 0.000 0.485 22 c N 2.645 121.274 118.600 0.047 0.000 2.516 22 c HA 0.711 5.280 4.570 -0.002 0.000 0.338 22 c C -0.323 173.690 174.090 -0.127 0.000 1.132 22 c CA -0.348 55.963 56.329 -0.029 0.000 1.310 22 c CB -0.003 42.386 42.510 -0.202 0.000 1.898 22 c HN 0.865 nan 8.230 nan 0.000 0.452 23 S N 3.320 118.967 115.700 -0.087 0.000 2.578 23 S HA 0.872 5.341 4.470 -0.002 0.000 0.283 23 S C -0.109 174.435 174.600 -0.095 0.000 1.195 23 S CA -0.401 57.747 58.200 -0.086 0.000 1.050 23 S CB 1.637 64.809 63.200 -0.046 0.000 1.012 23 S HN 1.233 nan 8.310 nan 0.000 0.511 24 A N 1.177 123.938 122.820 -0.097 0.000 2.386 24 A HA 0.632 4.951 4.320 -0.002 0.000 0.311 24 A C 0.718 178.246 177.584 -0.093 0.000 1.068 24 A CA -0.690 51.277 52.037 -0.116 0.000 0.743 24 A CB 1.071 19.987 19.000 -0.139 0.000 1.258 24 A HN 0.859 nan 8.150 nan 0.000 0.429 25 S N 0.999 116.634 115.700 -0.109 0.000 2.593 25 S HA 0.463 4.932 4.470 -0.002 0.000 0.217 25 S C 0.773 175.329 174.600 -0.072 0.000 0.966 25 S CA 0.479 58.632 58.200 -0.079 0.000 0.914 25 S CB -0.194 62.958 63.200 -0.079 0.000 0.776 25 S HN 1.821 nan 8.310 nan 0.000 0.523 26 G N -0.232 108.514 108.800 -0.090 0.000 2.600 26 G HA2 0.437 4.395 3.960 -0.002 0.000 0.293 26 G HA3 0.437 4.395 3.960 -0.002 0.000 0.293 26 G C -1.667 173.230 174.900 -0.006 0.000 1.408 26 G CA -1.060 44.017 45.100 -0.038 0.000 0.782 26 G HN 0.191 nan 8.290 nan 0.000 0.482 27 Y N 1.605 121.878 120.300 -0.045 0.000 2.620 27 Y HA 0.426 4.975 4.550 -0.002 0.000 0.330 27 Y C 0.782 176.689 175.900 0.012 0.000 1.186 27 Y CA 0.689 58.784 58.100 -0.009 0.000 1.467 27 Y CB 0.578 39.046 38.460 0.013 0.000 1.262 27 Y HN 0.656 nan 8.280 nan 0.000 0.550 28 T N 3.301 117.398 114.554 -0.761 0.000 2.900 28 T HA 0.243 4.591 4.350 -0.002 0.000 0.295 28 T C -0.243 173.984 174.700 -0.788 0.000 1.044 28 T CA -0.643 61.107 62.100 -0.583 0.000 0.995 28 T CB 1.324 70.038 68.868 -0.256 0.000 1.072 28 T HN 0.729 nan 8.240 nan 0.000 0.473 29 Y N 2.431 122.402 120.300 -0.549 0.000 2.314 29 Y HA 0.560 5.109 4.550 -0.002 0.000 0.294 29 Y C 0.245 176.018 175.900 -0.212 0.000 1.139 29 Y CA -0.097 57.803 58.100 -0.334 0.000 1.162 29 Y CB 0.389 38.755 38.460 -0.156 0.000 1.121 29 Y HN 0.659 nan 8.280 nan 0.000 0.529 30 I N 0.726 121.183 120.570 -0.188 0.000 2.474 30 I HA 0.344 4.513 4.170 -0.002 0.000 0.294 30 I C -0.723 175.302 176.117 -0.154 0.000 1.005 30 I CA -0.535 60.615 61.300 -0.249 0.000 1.113 30 I CB 1.905 39.747 38.000 -0.264 0.000 1.289 30 I HN -0.082 nan 8.210 nan 0.000 0.436 31 S N 2.717 118.370 115.700 -0.078 0.000 2.570 31 S HA 0.912 5.381 4.470 -0.002 0.000 0.286 31 S C -0.268 174.355 174.600 0.037 0.000 1.099 31 S CA -0.717 57.481 58.200 -0.003 0.000 0.913 31 S CB 2.289 65.420 63.200 -0.115 0.000 1.085 31 S HN 0.878 nan 8.310 nan 0.000 0.480 32 G N 0.044 108.822 108.800 -0.037 0.000 2.645 32 G HA2 0.649 4.608 3.960 -0.002 0.000 0.292 32 G HA3 0.649 4.608 3.960 -0.002 0.000 0.292 32 G C -2.530 172.120 174.900 -0.416 0.000 1.415 32 G CA -0.724 44.265 45.100 -0.185 0.000 0.785 32 G HN 0.543 nan 8.290 nan 0.000 0.483 33 W N -0.255 120.862 121.300 -0.305 0.000 2.600 33 W HA 0.703 5.362 4.660 -0.002 0.000 0.325 33 W C -1.276 175.017 176.519 -0.376 0.000 1.034 33 W CA -0.634 56.645 57.345 -0.110 0.000 1.226 33 W CB 1.990 31.501 29.460 0.085 0.000 1.379 33 W HN 0.252 nan 8.180 nan 0.000 0.466 34 F N 3.640 123.798 119.950 0.347 0.000 2.477 34 F HA 0.535 5.060 4.527 -0.002 0.000 0.335 34 F C 0.469 176.440 175.800 0.284 0.000 1.130 34 F CA -1.248 56.906 58.000 0.256 0.000 0.948 34 F CB 1.450 40.590 39.000 0.233 0.000 1.154 34 F HN 0.225 nan 8.300 nan 0.000 0.439 35 R N 2.040 122.660 120.500 0.200 0.000 2.732 35 R HA 0.657 4.996 4.340 -0.002 0.000 0.278 35 R C -1.284 175.036 176.300 0.034 0.000 0.976 35 R CA -1.004 55.054 56.100 -0.071 0.000 0.963 35 R CB 2.086 31.973 30.300 -0.688 0.000 1.150 35 R HN 0.701 nan 8.270 nan 0.000 0.478 36 Q N 2.117 121.942 119.800 0.041 0.000 2.320 36 Q HA 0.466 4.805 4.340 -0.002 0.000 0.268 36 Q C -1.316 174.694 176.000 0.016 0.000 1.023 36 Q CA -0.601 55.241 55.803 0.065 0.000 0.744 36 Q CB 1.987 30.812 28.738 0.145 0.000 1.246 36 Q HN 0.834 nan 8.270 nan 0.000 0.462 37 A N 4.753 127.575 122.820 0.005 0.000 2.287 37 A HA 0.593 4.912 4.320 -0.002 0.000 0.273 37 A C -2.330 175.269 177.584 0.025 0.000 1.091 37 A CA -1.397 50.648 52.037 0.013 0.000 0.817 37 A CB -0.093 18.916 19.000 0.015 0.000 1.069 37 A HN 0.638 nan 8.150 nan 0.000 0.492 38 P HA 0.187 nan 4.420 nan 0.000 0.260 38 P C 0.960 178.273 177.300 0.021 0.000 1.185 38 P CA 2.033 65.149 63.100 0.027 0.000 0.763 38 P CB 0.274 31.990 31.700 0.027 0.000 0.776 39 G N 2.370 111.182 108.800 0.019 0.000 2.189 39 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.267 39 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.267 39 G C 0.224 175.130 174.900 0.010 0.000 0.975 39 G CA 0.229 45.337 45.100 0.013 0.000 0.644 39 G HN 0.523 nan 8.290 nan 0.000 0.537 40 K N 0.392 120.800 120.400 0.013 0.000 2.168 40 K HA 0.548 4.866 4.320 -0.002 0.000 0.239 40 K C 0.303 176.908 176.600 0.008 0.000 0.999 40 K CA -0.754 55.540 56.287 0.011 0.000 0.900 40 K CB 1.193 33.702 32.500 0.016 0.000 1.111 40 K HN 0.300 nan 8.250 nan 0.000 0.452 41 E N 1.524 121.728 120.200 0.006 0.000 2.383 41 E HA 0.018 4.367 4.350 -0.002 0.000 0.264 41 E C -0.256 176.352 176.600 0.013 0.000 1.050 41 E CA -0.226 56.173 56.400 -0.001 0.000 0.896 41 E CB 0.929 30.630 29.700 0.000 0.000 0.982 41 E HN 0.257 nan 8.360 nan 0.000 0.424 42 R N 2.508 123.006 120.500 -0.003 0.000 2.590 42 R HA -0.015 4.323 4.340 -0.002 0.000 0.274 42 R C -0.457 175.901 176.300 0.097 0.000 1.061 42 R CA 0.320 56.441 56.100 0.036 0.000 1.081 42 R CB 0.416 30.689 30.300 -0.045 0.000 0.984 42 R HN 0.654 nan 8.270 nan 0.000 0.448 43 E N 2.280 122.577 120.200 0.162 0.000 2.367 43 E HA 0.422 4.770 4.350 -0.002 0.000 0.273 43 E C -0.655 176.106 176.600 0.270 0.000 0.903 43 E CA -1.274 55.245 56.400 0.198 0.000 0.764 43 E CB 1.369 31.136 29.700 0.111 0.000 1.252 43 E HN 0.665 nan 8.360 nan 0.000 0.446 44 G N 0.432 109.392 108.800 0.266 0.000 2.544 44 G HA2 0.324 4.283 3.960 -0.002 0.000 0.242 44 G HA3 0.324 4.283 3.960 -0.002 0.000 0.242 44 G C 0.206 175.065 174.900 -0.068 0.000 1.247 44 G CA -0.296 44.780 45.100 -0.039 0.000 0.840 44 G HN 0.337 nan 8.290 nan 0.000 0.578 45 V N 1.244 121.057 119.914 -0.169 0.000 3.054 45 V HA 0.636 4.755 4.120 -0.002 0.000 0.227 45 V C 1.028 177.195 176.094 0.122 0.000 1.252 45 V CA 1.302 63.639 62.300 0.062 0.000 1.279 45 V CB -0.142 31.832 31.823 0.252 0.000 1.118 45 V HN 1.171 nan 8.190 nan 0.000 0.504 46 A N -0.642 122.213 122.820 0.058 0.000 2.605 46 A HA 0.926 5.245 4.320 -0.002 0.000 0.294 46 A C -1.191 176.371 177.584 -0.037 0.000 1.062 46 A CA 0.173 52.259 52.037 0.082 0.000 0.682 46 A CB 1.551 20.766 19.000 0.359 0.000 1.278 46 A HN 1.018 nan 8.150 nan 0.000 0.410 47 A N 0.551 123.302 122.820 -0.114 0.000 2.587 47 A HA 0.876 5.195 4.320 -0.002 0.000 0.293 47 A C -1.317 176.258 177.584 -0.015 0.000 1.087 47 A CA -0.279 51.724 52.037 -0.057 0.000 0.692 47 A CB 1.151 20.091 19.000 -0.100 0.000 1.291 47 A HN 1.958 nan 8.150 nan 0.000 0.407 48 I N 0.388 120.961 120.570 0.004 0.000 2.647 48 I HA 0.583 4.752 4.170 -0.002 0.000 0.295 48 I C -0.363 175.715 176.117 -0.064 0.000 1.078 48 I CA -0.730 60.571 61.300 0.001 0.000 1.048 48 I CB 1.591 39.590 38.000 -0.001 0.000 1.239 48 I HN 0.738 nan 8.210 nan 0.000 0.421 49 R N 4.408 124.871 120.500 -0.061 0.000 2.229 49 R HA 0.300 4.639 4.340 -0.002 0.000 0.332 49 R C 0.830 176.978 176.300 -0.254 0.000 0.989 49 R CA 0.209 56.155 56.100 -0.256 0.000 0.842 49 R CB 1.404 31.590 30.300 -0.190 0.000 1.119 49 R HN 0.892 nan 8.270 nan 0.000 0.456 50 S N 2.028 117.526 115.700 -0.338 0.000 2.402 50 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 50 S C 1.813 176.349 174.600 -0.106 0.000 1.021 50 S CA 1.397 59.489 58.200 -0.179 0.000 0.974 50 S CB -0.180 62.927 63.200 -0.155 0.000 0.800 50 S HN 0.732 nan 8.310 nan 0.000 0.484 51 S N 3.343 118.956 115.700 -0.145 0.000 2.359 51 S HA -0.185 4.283 4.470 -0.002 0.000 0.224 51 S C 1.412 176.019 174.600 0.011 0.000 1.035 51 S CA 1.350 59.556 58.200 0.010 0.000 1.018 51 S CB -0.821 62.447 63.200 0.112 0.000 0.876 51 S HN 0.815 nan 8.310 nan 0.000 0.448 52 D N -0.552 119.839 120.400 -0.016 0.000 2.433 52 D HA 0.313 4.952 4.640 -0.002 0.000 0.211 52 D C 1.277 177.574 176.300 -0.006 0.000 1.114 52 D CA 0.383 54.388 54.000 0.008 0.000 0.837 52 D CB -0.517 40.301 40.800 0.029 0.000 0.984 52 D HN 0.632 nan 8.370 nan 0.000 0.505 53 G N 0.956 109.741 108.800 -0.025 0.000 2.179 53 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.257 53 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.257 53 G C 0.462 175.339 174.900 -0.039 0.000 1.010 53 G CA 0.728 45.815 45.100 -0.022 0.000 0.736 53 G HN 0.744 nan 8.290 nan 0.000 0.513 54 T N -0.698 113.829 114.554 -0.046 0.000 2.913 54 T HA 0.613 4.962 4.350 -0.002 0.000 0.297 54 T C 0.364 174.912 174.700 -0.254 0.000 1.029 54 T CA 0.485 62.500 62.100 -0.142 0.000 1.104 54 T CB 1.893 70.702 68.868 -0.097 0.000 0.964 54 T HN 1.249 nan 8.240 nan 0.000 0.532 55 T N -0.142 114.094 114.554 -0.531 0.000 2.900 55 T HA 0.608 4.957 4.350 -0.002 0.000 0.295 55 T C -1.556 172.510 174.700 -1.057 0.000 1.044 55 T CA -0.906 60.832 62.100 -0.602 0.000 0.995 55 T CB 0.994 69.639 68.868 -0.372 0.000 1.072 55 T HN 0.633 nan 8.240 nan 0.000 0.473 56 Y N 0.636 120.531 120.300 -0.675 0.000 2.346 56 Y HA 0.623 5.172 4.550 -0.001 0.000 0.332 56 Y C -1.079 174.429 175.900 -0.653 0.000 0.985 56 Y CA -1.309 56.468 58.100 -0.540 0.000 1.112 56 Y CB 1.486 39.628 38.460 -0.531 0.000 1.170 56 Y HN 0.660 nan 8.280 nan 0.000 0.447 57 Y N 0.932 121.290 120.300 0.096 0.000 2.446 57 Y HA 0.737 5.286 4.550 -0.002 0.000 0.345 57 Y C 0.284 176.235 175.900 0.085 0.000 0.984 57 Y CA -1.677 56.466 58.100 0.072 0.000 1.058 57 Y CB 1.649 40.137 38.460 0.046 0.000 1.220 57 Y HN 0.737 nan 8.280 nan 0.000 0.455 58 A N 1.753 124.697 122.820 0.206 0.000 2.445 58 A HA 0.127 4.446 4.320 -0.002 0.000 0.242 58 A C 0.956 178.603 177.584 0.105 0.000 1.075 58 A CA -0.243 51.878 52.037 0.141 0.000 0.777 58 A CB 0.161 19.212 19.000 0.085 0.000 1.013 58 A HN 0.907 nan 8.150 nan 0.000 0.493 59 D N 1.226 121.681 120.400 0.091 0.000 2.190 59 D HA -0.178 4.461 4.640 -0.002 0.000 0.200 59 D C 2.202 178.500 176.300 -0.003 0.000 0.992 59 D CA 1.997 56.029 54.000 0.053 0.000 0.854 59 D CB -0.190 40.642 40.800 0.052 0.000 0.936 59 D HN 0.711 nan 8.370 nan 0.000 0.462 60 S N 0.335 116.018 115.700 -0.028 0.000 2.447 60 S HA -0.101 4.368 4.470 -0.002 0.000 0.233 60 S C 1.982 176.467 174.600 -0.192 0.000 1.006 60 S CA 1.198 59.348 58.200 -0.083 0.000 0.957 60 S CB -0.154 63.003 63.200 -0.071 0.000 0.773 60 S HN 0.265 nan 8.310 nan 0.000 0.507 61 V N -2.709 117.060 119.914 -0.243 0.000 3.502 61 V HA 0.433 4.552 4.120 -0.002 0.000 0.288 61 V C 0.428 176.358 176.094 -0.272 0.000 1.461 61 V CA -0.528 61.486 62.300 -0.475 0.000 1.029 61 V CB -0.627 30.643 31.823 -0.923 0.000 0.843 61 V HN 0.303 nan 8.190 nan 0.000 0.438 62 K N 1.511 121.837 120.400 -0.124 0.000 2.491 62 K HA 0.344 4.663 4.320 -0.002 0.000 0.279 62 K C 1.315 177.832 176.600 -0.138 0.000 1.026 62 K CA 1.415 57.638 56.287 -0.106 0.000 1.070 62 K CB 0.020 32.534 32.500 0.023 0.000 0.887 62 K HN 0.861 nan 8.250 nan 0.000 0.481 63 G N 4.236 112.913 108.800 -0.204 0.000 2.279 63 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.223 63 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.223 63 G C 1.018 175.855 174.900 -0.104 0.000 1.015 63 G CA 0.281 45.301 45.100 -0.134 0.000 0.621 63 G HN 0.687 nan 8.290 nan 0.000 0.506 64 R N -1.022 119.430 120.500 -0.081 0.000 2.123 64 R HA 0.383 4.722 4.340 -0.002 0.000 0.209 64 R C 0.238 176.675 176.300 0.228 0.000 1.078 64 R CA 0.502 56.636 56.100 0.057 0.000 1.028 64 R CB 0.176 30.517 30.300 0.069 0.000 0.939 64 R HN 0.263 nan 8.270 nan 0.000 0.463 65 F N 1.125 120.950 119.950 -0.209 0.000 2.450 65 F HA 0.346 4.872 4.527 -0.002 0.000 0.332 65 F C 0.481 176.084 175.800 -0.327 0.000 1.093 65 F CA -1.376 56.507 58.000 -0.195 0.000 1.003 65 F CB 1.771 40.712 39.000 -0.098 0.000 1.151 65 F HN -0.127 nan 8.300 nan 0.000 0.474 66 T N 1.143 115.690 114.554 -0.013 0.000 2.912 66 T HA 0.725 5.073 4.350 -0.002 0.000 0.299 66 T C -0.933 173.896 174.700 0.215 0.000 1.052 66 T CA -0.663 61.465 62.100 0.047 0.000 0.996 66 T CB 2.002 70.865 68.868 -0.010 0.000 1.070 66 T HN 0.590 nan 8.240 nan 0.000 0.465 67 I N 2.549 123.357 120.570 0.397 0.000 2.474 67 I HA 0.698 4.866 4.170 -0.002 0.000 0.294 67 I C -0.336 175.913 176.117 0.219 0.000 1.005 67 I CA -0.335 61.136 61.300 0.284 0.000 1.113 67 I CB 1.641 39.823 38.000 0.303 0.000 1.289 67 I HN 1.090 nan 8.210 nan 0.000 0.436 68 S N 5.864 121.699 115.700 0.224 0.000 2.697 68 S HA 0.678 5.147 4.470 -0.002 0.000 0.289 68 S C -1.256 173.485 174.600 0.235 0.000 1.149 68 S CA -0.833 57.485 58.200 0.196 0.000 0.850 68 S CB 1.961 65.263 63.200 0.171 0.000 1.151 68 S HN 0.720 nan 8.310 nan 0.000 0.491 69 Q N -0.029 119.885 119.800 0.190 0.000 2.421 69 Q HA 0.621 4.960 4.340 -0.002 0.000 0.280 69 Q C -2.115 174.000 176.000 0.191 0.000 1.085 69 Q CA -0.763 55.136 55.803 0.160 0.000 0.807 69 Q CB 2.003 30.779 28.738 0.064 0.000 1.405 69 Q HN 0.576 nan 8.270 nan 0.000 0.419 70 D N 1.482 122.002 120.400 0.201 0.000 2.446 70 D HA 0.200 4.839 4.640 -0.002 0.000 0.251 70 D C -0.226 176.131 176.300 0.095 0.000 1.137 70 D CA -0.404 53.702 54.000 0.177 0.000 0.890 70 D CB 0.922 41.885 40.800 0.271 0.000 1.071 70 D HN 0.566 nan 8.370 nan 0.000 0.528 71 N N 2.268 121.011 118.700 0.071 0.000 2.289 71 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 71 N C 1.564 177.105 175.510 0.053 0.000 1.016 71 N CA 0.992 54.075 53.050 0.055 0.000 0.872 71 N CB 0.071 38.591 38.487 0.054 0.000 0.973 71 N HN 0.544 nan 8.380 nan 0.000 0.433 72 A N 1.157 124.009 122.820 0.054 0.000 1.898 72 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 72 A C 1.980 179.591 177.584 0.045 0.000 1.181 72 A CA 1.257 53.322 52.037 0.046 0.000 0.620 72 A CB -0.152 18.874 19.000 0.043 0.000 0.819 72 A HN 0.216 nan 8.150 nan 0.000 0.442 73 K N -1.262 119.171 120.400 0.055 0.000 2.393 73 K HA 0.042 4.361 4.320 -0.002 0.000 0.193 73 K C 0.234 176.848 176.600 0.023 0.000 1.026 73 K CA 0.297 56.613 56.287 0.048 0.000 1.064 73 K CB 0.204 32.751 32.500 0.079 0.000 0.833 73 K HN 0.394 nan 8.250 nan 0.000 0.521 74 N N 2.016 120.727 118.700 0.019 0.000 2.738 74 N HA -0.139 4.600 4.740 -0.002 0.000 0.249 74 N C -1.380 174.097 175.510 -0.056 0.000 1.047 74 N CA 1.242 54.285 53.050 -0.011 0.000 0.707 74 N CB -1.297 37.185 38.487 -0.008 0.000 0.937 74 N HN 0.409 nan 8.380 nan 0.000 0.545 75 T N -3.076 111.433 114.554 -0.074 0.000 2.907 75 T HA 0.762 5.110 4.350 -0.002 0.000 0.292 75 T C 0.174 174.701 174.700 -0.289 0.000 1.043 75 T CA -0.294 61.680 62.100 -0.210 0.000 1.003 75 T CB 2.298 70.993 68.868 -0.288 0.000 1.084 75 T HN 0.575 nan 8.240 nan 0.000 0.483 76 V N -0.007 119.690 119.914 -0.363 0.000 2.769 76 V HA 0.812 4.931 4.120 -0.002 0.000 0.312 76 V C -1.673 174.233 176.094 -0.313 0.000 1.061 76 V CA -1.312 60.864 62.300 -0.206 0.000 0.931 76 V CB 0.981 32.792 31.823 -0.019 0.000 1.010 76 V HN 0.946 nan 8.190 nan 0.000 0.433 77 Y N 3.262 123.698 120.300 0.227 0.000 2.446 77 Y HA 0.775 5.324 4.550 -0.002 0.000 0.345 77 Y C -0.403 175.549 175.900 0.086 0.000 0.984 77 Y CA -1.026 57.167 58.100 0.155 0.000 1.058 77 Y CB 2.191 40.675 38.460 0.040 0.000 1.220 77 Y HN 0.708 nan 8.280 nan 0.000 0.455 78 L N 3.586 124.753 121.223 -0.094 0.000 2.324 78 L HA 0.491 4.830 4.340 -0.002 0.000 0.274 78 L C -0.781 175.853 176.870 -0.394 0.000 1.012 78 L CA -0.711 53.877 54.840 -0.421 0.000 0.859 78 L CB 1.021 42.332 42.059 -1.246 0.000 1.224 78 L HN 0.667 nan 8.230 nan 0.000 0.429 79 Q N 4.794 124.450 119.800 -0.240 0.000 2.267 79 Q HA 0.608 4.947 4.340 -0.002 0.000 0.255 79 Q C -1.344 174.397 176.000 -0.432 0.000 0.923 79 Q CA 0.325 55.965 55.803 -0.272 0.000 0.925 79 Q CB 1.162 29.809 28.738 -0.152 0.000 1.195 79 Q HN 0.705 nan 8.270 nan 0.000 0.417 80 M N 3.921 123.190 119.600 -0.553 0.000 2.253 80 M HA 0.501 4.980 4.480 -0.002 0.000 0.314 80 M C -0.876 175.234 176.300 -0.317 0.000 1.019 80 M CA -0.740 54.104 55.300 -0.760 0.000 0.932 80 M CB 1.799 33.631 32.600 -1.279 0.000 1.606 80 M HN 0.538 nan 8.290 nan 0.000 0.430 81 N N 0.537 119.172 118.700 -0.109 0.000 2.362 81 N HA 0.416 5.155 4.740 -0.002 0.000 0.299 81 N C -0.541 174.997 175.510 0.047 0.000 1.170 81 N CA -0.380 52.647 53.050 -0.038 0.000 0.825 81 N CB 1.906 40.377 38.487 -0.028 0.000 1.299 81 N HN 0.713 nan 8.380 nan 0.000 0.502 82 S N 0.006 115.718 115.700 0.020 0.000 3.524 82 S HA -0.183 4.285 4.470 -0.002 0.000 0.377 82 S C 0.247 174.896 174.600 0.081 0.000 0.949 82 S CA 0.141 58.364 58.200 0.037 0.000 1.264 82 S CB -1.565 61.654 63.200 0.030 0.000 0.918 82 S HN 0.385 nan 8.310 nan 0.000 0.517 83 L N 0.735 122.001 121.223 0.072 0.000 2.456 83 L HA 0.226 4.565 4.340 -0.002 0.000 0.272 83 L C 0.783 177.699 176.870 0.077 0.000 1.189 83 L CA 0.568 55.473 54.840 0.109 0.000 0.846 83 L CB 0.402 42.488 42.059 0.045 0.000 1.111 83 L HN 0.271 nan 8.230 nan 0.000 0.475 84 K N 3.227 123.684 120.400 0.095 0.000 2.281 84 K HA 0.363 4.682 4.320 -0.002 0.000 0.242 84 K C -1.831 174.809 176.600 0.066 0.000 0.971 84 K CA -1.594 54.730 56.287 0.061 0.000 0.834 84 K CB 1.452 33.979 32.500 0.046 0.000 1.181 84 K HN 0.127 nan 8.250 nan 0.000 0.435 85 P HA -0.190 nan 4.420 nan 0.000 0.216 85 P C 0.130 177.465 177.300 0.059 0.000 1.150 85 P CA 1.369 64.498 63.100 0.047 0.000 0.843 85 P CB 0.255 31.974 31.700 0.033 0.000 0.787 86 E N -0.705 119.527 120.200 0.053 0.000 2.401 86 E HA -0.142 4.207 4.350 -0.002 0.000 0.199 86 E C 1.227 177.876 176.600 0.081 0.000 1.023 86 E CA 0.871 57.301 56.400 0.051 0.000 0.859 86 E CB -0.841 28.878 29.700 0.030 0.000 0.780 86 E HN 0.354 nan 8.360 nan 0.000 0.523 87 D N -0.022 120.455 120.400 0.129 0.000 2.355 87 D HA -0.015 4.624 4.640 -0.002 0.000 0.218 87 D C -0.031 176.436 176.300 0.279 0.000 1.004 87 D CA 0.386 54.530 54.000 0.240 0.000 0.880 87 D CB -0.027 40.982 40.800 0.349 0.000 0.911 87 D HN 0.032 nan 8.370 nan 0.000 0.528 88 T N 1.453 116.111 114.554 0.173 0.000 2.867 88 T HA 0.400 4.749 4.350 -0.002 0.000 0.297 88 T C 0.234 175.019 174.700 0.141 0.000 0.989 88 T CA 0.160 62.355 62.100 0.159 0.000 1.159 88 T CB 0.760 69.683 68.868 0.093 0.000 0.928 88 T HN 0.181 nan 8.240 nan 0.000 0.538 89 A N 3.768 126.693 122.820 0.176 0.000 2.489 89 A HA 0.587 4.906 4.320 -0.002 0.000 0.293 89 A C -1.066 176.562 177.584 0.074 0.000 1.004 89 A CA -1.004 51.057 52.037 0.039 0.000 0.626 89 A CB 0.803 19.685 19.000 -0.197 0.000 1.345 89 A HN 0.701 nan 8.150 nan 0.000 0.447 90 M N 1.310 120.906 119.600 -0.007 0.000 2.146 90 M HA 0.607 5.086 4.480 -0.002 0.000 0.352 90 M C -1.774 174.452 176.300 -0.122 0.000 1.343 90 M CA 0.173 55.447 55.300 -0.043 0.000 1.115 90 M CB -0.453 32.084 32.600 -0.105 0.000 1.657 90 M HN 0.451 nan 8.290 nan 0.000 0.471 91 Y N 5.322 125.590 120.300 -0.054 0.000 2.335 91 Y HA 0.411 4.960 4.550 -0.001 0.000 0.339 91 Y C -1.200 174.802 175.900 0.170 0.000 0.987 91 Y CA -0.004 58.186 58.100 0.150 0.000 1.140 91 Y CB 0.609 39.160 38.460 0.152 0.000 1.173 91 Y HN 0.555 nan 8.280 nan 0.000 0.486 92 Y N 1.895 122.496 120.300 0.502 0.000 2.360 92 Y HA 0.399 4.948 4.550 -0.001 0.000 0.337 92 Y C 0.198 176.241 175.900 0.238 0.000 1.039 92 Y CA -0.875 57.462 58.100 0.396 0.000 1.109 92 Y CB 1.241 39.937 38.460 0.395 0.000 1.201 92 Y HN 0.604 nan 8.280 nan 0.000 0.458 93 c N 3.506 122.105 118.600 -0.002 0.000 2.452 93 c HA 0.916 5.485 4.570 -0.002 0.000 0.379 93 c C 0.030 173.987 174.090 -0.222 0.000 1.275 93 c CA -0.177 55.794 56.329 -0.597 0.000 2.056 93 c CB -1.275 40.720 42.510 -0.859 0.000 2.506 93 c HN 0.901 nan 8.230 nan 0.000 0.560 94 A N 3.900 126.512 122.820 -0.346 0.000 2.556 94 A HA 0.995 5.314 4.320 -0.002 0.000 0.294 94 A C -0.805 176.702 177.584 -0.129 0.000 1.091 94 A CA 0.082 51.862 52.037 -0.429 0.000 0.704 94 A CB 1.419 19.756 19.000 -1.106 0.000 1.300 94 A HN 2.131 nan 8.150 nan 0.000 0.406 95 A N -0.296 122.508 122.820 -0.026 0.000 2.593 95 A HA 0.979 5.298 4.320 -0.002 0.000 0.290 95 A C -0.458 177.070 177.584 -0.093 0.000 1.126 95 A CA 0.026 52.099 52.037 0.059 0.000 0.695 95 A CB 1.434 20.462 19.000 0.047 0.000 1.290 95 A HN 2.000 nan 8.150 nan 0.000 0.414 96 T N -1.255 113.180 114.554 -0.198 0.000 2.821 96 T HA 0.490 4.838 4.350 -0.002 0.000 0.306 96 T C -0.559 174.067 174.700 -0.124 0.000 1.313 96 T CA -0.160 61.749 62.100 -0.319 0.000 1.012 96 T CB 1.539 70.089 68.868 -0.530 0.000 1.298 96 T HN 0.590 nan 8.240 nan 0.000 0.502 97 E N 0.580 120.718 120.200 -0.103 0.000 2.481 97 E HA 0.255 4.603 4.350 -0.002 0.000 0.198 97 E C 0.112 176.657 176.600 -0.092 0.000 1.027 97 E CA -0.054 56.344 56.400 -0.003 0.000 0.900 97 E CB 0.986 30.730 29.700 0.073 0.000 0.993 97 E HN 0.230 nan 8.360 nan 0.000 0.482 98 V N 1.562 121.392 119.914 -0.141 0.000 2.743 98 V HA 0.387 4.506 4.120 -0.002 0.000 0.301 98 V C 0.050 176.069 176.094 -0.125 0.000 1.057 98 V CA -0.577 61.621 62.300 -0.170 0.000 1.006 98 V CB 1.505 33.230 31.823 -0.164 0.000 1.024 98 V HN 0.145 nan 8.190 nan 0.000 0.473 99 A N 3.020 125.740 122.820 -0.166 0.000 2.289 99 A HA 0.863 5.182 4.320 -0.002 0.000 0.298 99 A C 0.341 177.925 177.584 0.000 0.000 1.208 99 A CA 0.450 52.484 52.037 -0.005 0.000 0.845 99 A CB 0.578 19.548 19.000 -0.050 0.000 1.125 99 A HN 1.292 nan 8.150 nan 0.000 0.517 100 G N 0.756 109.568 108.800 0.020 0.000 2.561 100 G HA2 0.403 4.362 3.960 -0.002 0.000 0.310 100 G HA3 0.403 4.362 3.960 -0.002 0.000 0.310 100 G C -1.075 173.856 174.900 0.051 0.000 1.292 100 G CA -0.717 44.404 45.100 0.034 0.000 0.811 100 G HN 0.991 nan 8.290 nan 0.000 0.482 101 W N 1.882 123.131 121.300 -0.085 0.000 2.469 101 W HA 0.333 4.992 4.660 -0.001 0.000 0.321 101 W C -2.091 174.340 176.519 -0.147 0.000 1.415 101 W CA -1.516 55.752 57.345 -0.129 0.000 1.308 101 W CB 1.385 30.815 29.460 -0.051 0.000 1.368 101 W HN 0.298 nan 8.180 nan 0.000 0.546 102 P HA -0.177 nan 4.420 nan 0.000 0.223 102 P C 1.076 178.072 177.300 -0.508 0.000 1.144 102 P CA 1.541 64.196 63.100 -0.742 0.000 0.783 102 P CB 0.147 31.225 31.700 -1.037 0.000 0.771 103 L N -1.422 119.231 121.223 -0.950 0.000 2.741 103 L HA 0.175 4.514 4.340 -0.002 0.000 0.237 103 L C 0.531 177.497 176.870 0.160 0.000 1.178 103 L CA -0.204 54.464 54.840 -0.287 0.000 0.973 103 L CB -0.253 41.681 42.059 -0.208 0.000 1.255 103 L HN -0.131 nan 8.230 nan 0.000 0.498 104 D N 0.649 121.172 120.400 0.205 0.000 2.339 104 D HA 0.036 4.675 4.640 -0.002 0.000 0.241 104 D C 1.063 177.587 176.300 0.374 0.000 1.183 104 D CA -0.022 54.198 54.000 0.368 0.000 0.859 104 D CB 1.114 42.124 40.800 0.350 0.000 1.067 104 D HN 0.114 nan 8.370 nan 0.000 0.484 105 I N 3.393 124.138 120.570 0.292 0.000 2.335 105 I HA -0.130 4.039 4.170 -0.002 0.000 0.251 105 I C 1.954 178.181 176.117 0.183 0.000 1.129 105 I CA 1.576 62.944 61.300 0.112 0.000 1.402 105 I CB 0.068 38.041 38.000 -0.046 0.000 1.069 105 I HN 0.564 nan 8.210 nan 0.000 0.424 106 G N 1.224 110.114 108.800 0.150 0.000 2.479 106 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 106 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 106 G C 1.516 176.455 174.900 0.066 0.000 1.115 106 G CA 1.026 46.185 45.100 0.099 0.000 0.757 106 G HN 0.719 nan 8.290 nan 0.000 0.560 107 I N -3.771 116.828 120.570 0.049 0.000 3.578 107 I HA 0.343 4.512 4.170 -0.002 0.000 0.295 107 I C 0.159 176.123 176.117 -0.256 0.000 1.280 107 I CA -0.665 60.568 61.300 -0.112 0.000 1.347 107 I CB 0.003 37.893 38.000 -0.184 0.000 1.051 107 I HN -0.120 nan 8.210 nan 0.000 0.460 108 Y N 2.460 122.657 120.300 -0.172 0.000 2.335 108 Y HA 0.193 4.741 4.550 -0.002 0.000 0.331 108 Y C 0.823 176.525 175.900 -0.329 0.000 1.094 108 Y CA -0.021 57.867 58.100 -0.354 0.000 1.253 108 Y CB 0.637 38.709 38.460 -0.647 0.000 1.203 108 Y HN 0.079 nan 8.280 nan 0.000 0.508 109 D N 1.264 121.422 120.400 -0.403 0.000 2.479 109 D HA 0.037 4.676 4.640 -0.002 0.000 0.221 109 D C -0.790 175.228 176.300 -0.471 0.000 1.104 109 D CA 0.494 54.231 54.000 -0.439 0.000 0.849 109 D CB 0.462 40.863 40.800 -0.665 0.000 1.072 109 D HN 0.443 nan 8.370 nan 0.000 0.502 110 Y N -0.658 119.466 120.300 -0.293 0.000 2.376 110 Y HA 0.444 4.994 4.550 -0.001 0.000 0.340 110 Y C -0.694 174.951 175.900 -0.425 0.000 0.965 110 Y CA -1.214 56.760 58.100 -0.209 0.000 1.078 110 Y CB 1.604 39.973 38.460 -0.151 0.000 1.193 110 Y HN -0.284 nan 8.280 nan 0.000 0.452 111 W N 1.164 122.551 121.300 0.145 0.000 2.883 111 W HA 0.625 5.284 4.660 -0.002 0.000 0.335 111 W C 0.237 176.806 176.519 0.084 0.000 1.083 111 W CA -0.888 56.499 57.345 0.069 0.000 1.233 111 W CB 1.845 31.303 29.460 -0.003 0.000 1.412 111 W HN 0.682 nan 8.180 nan 0.000 0.490 112 G N 0.855 109.851 108.800 0.326 0.000 2.535 112 G HA2 0.155 4.114 3.960 -0.002 0.000 0.282 112 G HA3 0.155 4.114 3.960 -0.002 0.000 0.282 112 G C 0.377 175.478 174.900 0.335 0.000 1.350 112 G CA -0.265 44.978 45.100 0.239 0.000 1.039 112 G HN 0.459 nan 8.290 nan 0.000 0.509 113 Q N -0.462 119.477 119.800 0.232 0.000 2.408 113 Q HA 0.227 4.566 4.340 -0.002 0.000 0.205 113 Q C 1.127 177.213 176.000 0.144 0.000 0.919 113 Q CA 0.741 56.675 55.803 0.219 0.000 0.932 113 Q CB 0.531 29.342 28.738 0.122 0.000 1.058 113 Q HN 1.148 nan 8.270 nan 0.000 0.517 114 G N 0.893 109.699 108.800 0.010 0.000 2.719 114 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.686 114 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.686 114 G C -0.855 173.982 174.900 -0.105 0.000 1.201 114 G CA -0.169 44.693 45.100 -0.397 0.000 0.768 114 G HN 0.068 nan 8.290 nan 0.000 0.629 115 T N 0.252 114.791 114.554 -0.025 0.000 2.879 115 T HA 0.558 4.907 4.350 -0.002 0.000 0.290 115 T C -0.133 174.599 174.700 0.054 0.000 0.993 115 T CA -0.208 61.916 62.100 0.040 0.000 0.975 115 T CB 1.509 70.431 68.868 0.090 0.000 0.981 115 T HN 0.908 nan 8.240 nan 0.000 0.439 116 E N 3.137 123.356 120.200 0.032 0.000 2.316 116 E HA 0.476 4.825 4.350 -0.002 0.000 0.275 116 E C -1.074 175.563 176.600 0.062 0.000 1.029 116 E CA -0.261 56.174 56.400 0.059 0.000 0.871 116 E CB 0.725 30.445 29.700 0.033 0.000 1.022 116 E HN 0.396 nan 8.360 nan 0.000 0.418 117 V N 4.693 124.681 119.914 0.125 0.000 2.487 117 V HA 0.436 4.555 4.120 -0.002 0.000 0.298 117 V C -0.512 175.639 176.094 0.094 0.000 1.028 117 V CA -0.719 61.619 62.300 0.064 0.000 0.860 117 V CB 2.026 33.843 31.823 -0.008 0.000 0.991 117 V HN 0.794 nan 8.190 nan 0.000 0.427 118 T N 4.184 118.764 114.554 0.042 0.000 2.812 118 T HA 0.578 4.926 4.350 -0.002 0.000 0.282 118 T C -0.536 174.182 174.700 0.029 0.000 0.990 118 T CA -0.454 61.673 62.100 0.045 0.000 0.960 118 T CB 1.699 70.586 68.868 0.031 0.000 0.948 118 T HN 0.317 nan 8.240 nan 0.000 0.438 119 V N 3.818 123.758 119.914 0.043 0.000 2.357 119 V HA 0.558 4.677 4.120 -0.002 0.000 0.284 119 V C 0.420 176.531 176.094 0.028 0.000 1.018 119 V CA -0.824 61.495 62.300 0.032 0.000 0.841 119 V CB 1.283 33.136 31.823 0.049 0.000 0.991 119 V HN 1.058 nan 8.190 nan 0.000 0.437 120 S N 3.410 119.119 115.700 0.016 0.000 2.687 120 S HA 0.806 5.275 4.470 -0.002 0.000 0.283 120 S C 0.115 174.722 174.600 0.012 0.000 1.170 120 S CA -0.239 57.969 58.200 0.014 0.000 1.008 120 S CB 1.562 64.767 63.200 0.009 0.000 1.026 120 S HN 0.976 nan 8.310 nan 0.000 0.541 121 S N 0.000 115.707 115.700 0.011 0.000 2.498 121 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 121 S CA 0.000 58.206 58.200 0.009 0.000 1.107 121 S CB 0.000 63.203 63.200 0.006 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517