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 1n33_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 5.684 125.627 119.914 0.048 0.000 2.811 2 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 2 V C -0.421 175.685 176.094 0.020 0.000 1.063 2 V CA 0.681 63.000 62.300 0.032 0.000 1.088 2 V CB 1.125 32.990 31.823 0.070 0.000 0.982 2 V HN 0.997 nan 8.190 nan 0.000 0.485 3 K N 5.011 125.398 120.400 -0.020 0.000 2.372 3 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 3 K C -1.377 175.189 176.600 -0.057 0.000 1.055 3 K CA -0.908 55.370 56.287 -0.016 0.000 0.879 3 K CB 2.338 34.832 32.500 -0.010 0.000 1.384 3 K HN 0.605 nan 8.250 nan 0.000 0.465 4 I N 2.811 123.361 120.570 -0.032 0.000 2.448 4 I HA 0.338 4.508 4.170 -0.000 0.000 0.281 4 I C -0.238 175.856 176.117 -0.038 0.000 1.027 4 I CA -0.531 60.738 61.300 -0.051 0.000 1.111 4 I CB 1.235 39.233 38.000 -0.004 0.000 1.236 4 I HN 0.611 nan 8.210 nan 0.000 0.452 5 R N 4.714 125.181 120.500 -0.054 0.000 3.080 5 R HA 0.799 5.139 4.340 -0.000 0.000 0.248 5 R C -1.773 174.504 176.300 -0.038 0.000 1.324 5 R CA -1.009 55.064 56.100 -0.044 0.000 1.036 5 R CB 1.157 31.435 30.300 -0.037 0.000 1.360 5 R HN 0.174 nan 8.270 nan 0.000 0.479 6 L N 0.535 121.735 121.223 -0.039 0.000 2.325 6 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 6 L C -0.640 176.290 176.870 0.100 0.000 1.023 6 L CA -0.375 54.468 54.840 0.006 0.000 0.811 6 L CB 1.857 43.800 42.059 -0.194 0.000 1.249 6 L HN 0.871 nan 8.230 nan 0.000 0.431 7 A N 2.771 125.759 122.820 0.280 0.000 2.343 7 A HA 0.704 5.024 4.320 -0.000 0.000 0.308 7 A C -0.501 177.328 177.584 0.408 0.000 1.092 7 A CA -0.818 51.388 52.037 0.282 0.000 0.751 7 A CB 0.916 20.063 19.000 0.246 0.000 1.203 7 A HN 0.498 nan 8.150 nan 0.000 0.452 8 R N 1.303 121.923 120.500 0.201 0.000 2.538 8 R HA 0.200 4.540 4.340 -0.000 0.000 0.282 8 R C -0.912 175.204 176.300 -0.306 0.000 1.009 8 R CA 0.420 56.531 56.100 0.017 0.000 1.063 8 R CB -0.332 29.962 30.300 -0.011 0.000 0.945 8 R HN 0.768 nan 8.270 nan 0.000 0.414 9 F N -0.479 119.446 119.950 -0.042 0.000 3.031 9 F HA 0.190 4.717 4.527 -0.000 0.000 0.365 9 F C 1.515 177.280 175.800 -0.057 0.000 1.128 9 F CA 0.074 58.061 58.000 -0.021 0.000 1.068 9 F CB 0.386 39.391 39.000 0.009 0.000 1.280 9 F HN 0.656 nan 8.300 nan 0.000 0.529 10 G N 0.337 109.176 108.800 0.065 0.000 2.820 10 G HA2 0.393 4.353 3.960 -0.000 0.000 0.158 10 G HA3 0.393 4.353 3.960 -0.000 0.000 0.158 10 G C 0.259 175.157 174.900 -0.004 0.000 1.715 10 G CA 0.537 45.655 45.100 0.030 0.000 1.057 10 G HN 0.200 nan 8.290 nan 0.000 0.525 11 S N -1.871 113.824 115.700 -0.008 0.000 2.998 11 S HA 0.460 4.930 4.470 -0.000 0.000 0.323 11 S C -0.536 174.045 174.600 -0.032 0.000 1.141 11 S CA -0.735 57.454 58.200 -0.019 0.000 0.873 11 S CB 1.173 64.367 63.200 -0.010 0.000 1.315 11 S HN 0.616 nan 8.310 nan 0.000 0.637 12 K N 0.570 120.941 120.400 -0.048 0.000 2.326 12 K HA 0.093 4.413 4.320 -0.000 0.000 0.275 12 K C -0.337 176.236 176.600 -0.045 0.000 1.018 12 K CA 0.112 56.327 56.287 -0.120 0.000 0.962 12 K CB -0.033 32.373 32.500 -0.158 0.000 0.953 12 K HN 0.684 nan 8.250 nan 0.000 0.475 13 H N -0.151 118.918 119.070 -0.003 0.000 2.971 13 H HA -0.253 4.303 4.556 -0.000 0.000 0.281 13 H C -0.786 174.539 175.328 -0.005 0.000 1.131 13 H CA 1.158 57.204 56.048 -0.002 0.000 1.166 13 H CB -1.272 28.489 29.762 -0.002 0.000 1.311 13 H HN 0.590 nan 8.280 nan 0.000 0.349 14 N N 0.627 119.374 118.700 0.077 0.000 2.480 14 N HA 0.267 5.007 4.740 -0.000 0.000 0.289 14 N C -2.979 172.543 175.510 0.019 0.000 1.073 14 N CA -1.539 51.546 53.050 0.058 0.000 0.885 14 N CB 2.632 41.156 38.487 0.061 0.000 1.421 14 N HN -0.015 nan 8.380 nan 0.000 0.503 15 P HA 0.536 nan 4.420 nan 0.000 0.293 15 P C -1.472 175.748 177.300 -0.133 0.000 1.305 15 P CA -0.278 62.709 63.100 -0.187 0.000 0.874 15 P CB 2.312 33.832 31.700 -0.300 0.000 1.288 16 H N -2.299 116.456 119.070 -0.526 0.000 3.249 16 H HA 0.292 4.848 4.556 -0.000 0.000 0.327 16 H C -1.228 173.914 175.328 -0.310 0.000 1.498 16 H CA -0.100 55.764 56.048 -0.306 0.000 1.637 16 H CB -0.247 29.462 29.762 -0.088 0.000 2.475 16 H HN 0.248 nan 8.280 nan 0.000 0.370 17 Y N 1.380 121.818 120.300 0.229 0.000 2.618 17 Y HA 0.689 5.239 4.550 -0.000 0.000 0.326 17 Y C 0.446 176.524 175.900 0.296 0.000 1.168 17 Y CA -0.954 57.321 58.100 0.291 0.000 1.269 17 Y CB 1.392 40.006 38.460 0.257 0.000 1.388 17 Y HN 0.249 nan 8.280 nan 0.000 0.528 18 R N 0.903 121.667 120.500 0.440 0.000 2.513 18 R HA 0.407 4.747 4.340 -0.000 0.000 0.301 18 R C -1.777 174.604 176.300 0.135 0.000 0.968 18 R CA -0.966 55.261 56.100 0.212 0.000 0.872 18 R CB 1.772 32.085 30.300 0.022 0.000 1.177 18 R HN 0.449 nan 8.270 nan 0.000 0.444 19 I N 3.585 124.213 120.570 0.096 0.000 2.329 19 I HA 0.068 4.238 4.170 -0.000 0.000 0.295 19 I C -0.000 176.076 176.117 -0.067 0.000 1.109 19 I CA 0.078 61.391 61.300 0.021 0.000 1.297 19 I CB 0.966 38.974 38.000 0.013 0.000 1.433 19 I HN 0.235 nan 8.210 nan 0.000 0.509 20 V N 7.663 127.495 119.914 -0.137 0.000 2.769 20 V HA 0.597 4.716 4.120 -0.000 0.000 0.312 20 V C -0.654 175.309 176.094 -0.219 0.000 1.061 20 V CA -0.617 61.522 62.300 -0.268 0.000 0.931 20 V CB 2.446 33.930 31.823 -0.565 0.000 1.010 20 V HN 0.226 nan 8.190 nan 0.000 0.433 21 V N 6.065 125.814 119.914 -0.276 0.000 2.348 21 V HA 0.599 4.719 4.120 -0.000 0.000 0.270 21 V C 0.397 176.317 176.094 -0.291 0.000 1.037 21 V CA 0.442 62.504 62.300 -0.397 0.000 0.872 21 V CB 0.764 32.029 31.823 -0.931 0.000 1.002 21 V HN 1.127 nan 8.190 nan 0.000 0.464 22 T N 2.489 116.937 114.554 -0.178 0.000 2.669 22 T HA 0.342 4.691 4.350 -0.000 0.000 0.283 22 T C -1.578 173.084 174.700 -0.063 0.000 1.019 22 T CA -0.603 61.453 62.100 -0.074 0.000 1.039 22 T CB 2.005 70.886 68.868 0.021 0.000 1.374 22 T HN 0.697 nan 8.240 nan 0.000 0.523 23 D N 0.695 121.086 120.400 -0.015 0.000 2.329 23 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 23 D C 1.377 177.681 176.300 0.007 0.000 1.088 23 D CA 0.109 54.109 54.000 -0.000 0.000 0.835 23 D CB 1.676 42.485 40.800 0.014 0.000 1.078 23 D HN 0.728 nan 8.370 nan 0.000 0.495 24 A N 5.626 128.449 122.820 0.005 0.000 1.968 24 A HA -0.324 3.996 4.320 -0.000 0.000 0.227 24 A C 1.922 179.511 177.584 0.010 0.000 1.381 24 A CA 1.779 53.820 52.037 0.006 0.000 0.697 24 A CB -0.546 18.459 19.000 0.008 0.000 0.836 24 A HN 0.795 nan 8.150 nan 0.000 0.497 25 R N -1.313 119.195 120.500 0.012 0.000 2.341 25 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 25 R C 0.729 177.038 176.300 0.015 0.000 1.082 25 R CA 0.242 56.349 56.100 0.013 0.000 1.017 25 R CB -0.216 30.092 30.300 0.014 0.000 0.860 25 R HN 0.327 nan 8.270 nan 0.000 0.473 26 R N 2.153 122.664 120.500 0.019 0.000 2.707 26 R HA 0.135 4.475 4.340 -0.000 0.000 0.270 26 R C 0.458 176.772 176.300 0.024 0.000 1.083 26 R CA 0.013 56.129 56.100 0.026 0.000 1.182 26 R CB 0.481 30.806 30.300 0.041 0.000 1.084 26 R HN 0.036 nan 8.270 nan 0.000 0.528 27 K N 0.965 121.379 120.400 0.024 0.000 2.188 27 K HA -0.077 4.243 4.320 -0.000 0.000 0.246 27 K C 1.586 178.200 176.600 0.024 0.000 1.026 27 K CA 0.189 56.486 56.287 0.017 0.000 0.871 27 K CB 0.401 32.908 32.500 0.012 0.000 1.042 27 K HN 0.532 nan 8.250 nan 0.000 0.509 28 R N 0.182 120.689 120.500 0.012 0.000 2.062 28 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 28 R C 0.375 176.689 176.300 0.023 0.000 1.128 28 R CA 1.627 57.737 56.100 0.017 0.000 0.960 28 R CB -0.021 30.284 30.300 0.009 0.000 0.855 28 R HN 0.445 nan 8.270 nan 0.000 0.432 29 D N 0.815 121.204 120.400 -0.018 0.000 2.325 29 D HA 0.175 4.815 4.640 -0.000 0.000 0.225 29 D C 0.492 176.818 176.300 0.043 0.000 1.096 29 D CA 0.478 54.438 54.000 -0.066 0.000 0.844 29 D CB 0.636 41.297 40.800 -0.232 0.000 0.925 29 D HN 0.458 nan 8.370 nan 0.000 0.513 30 G N 0.313 109.158 108.800 0.076 0.000 2.489 30 G HA2 0.073 4.033 3.960 -0.000 0.000 0.271 30 G HA3 0.073 4.033 3.960 -0.000 0.000 0.271 30 G C 0.053 175.041 174.900 0.146 0.000 1.427 30 G CA -0.643 44.507 45.100 0.084 0.000 1.057 30 G HN 0.099 nan 8.290 nan 0.000 0.532 31 K N -0.128 120.311 120.400 0.065 0.000 2.416 31 K HA 0.213 4.533 4.320 -0.000 0.000 0.283 31 K C -0.678 175.965 176.600 0.072 0.000 1.037 31 K CA -0.170 56.113 56.287 -0.007 0.000 0.995 31 K CB 0.089 32.562 32.500 -0.046 0.000 0.938 31 K HN 0.506 nan 8.250 nan 0.000 0.475 32 Y N 1.770 122.081 120.300 0.020 0.000 2.631 32 Y HA 0.396 4.946 4.550 -0.000 0.000 0.328 32 Y C 0.698 176.574 175.900 -0.040 0.000 1.118 32 Y CA -1.239 56.850 58.100 -0.018 0.000 1.206 32 Y CB 0.388 38.843 38.460 -0.009 0.000 1.337 32 Y HN 0.349 nan 8.280 nan 0.000 0.515 33 I N -0.042 120.605 120.570 0.128 0.000 2.400 33 I HA 0.072 4.242 4.170 -0.000 0.000 0.248 33 I C 0.196 176.365 176.117 0.086 0.000 1.109 33 I CA 1.111 62.419 61.300 0.012 0.000 1.425 33 I CB 0.219 38.105 38.000 -0.191 0.000 1.094 33 I HN 0.746 nan 8.210 nan 0.000 0.425 34 E N 0.991 121.283 120.200 0.154 0.000 2.481 34 E HA 0.143 4.493 4.350 -0.000 0.000 0.301 34 E C -1.081 175.611 176.600 0.154 0.000 0.948 34 E CA -0.631 55.885 56.400 0.193 0.000 0.804 34 E CB 1.216 31.015 29.700 0.164 0.000 1.265 34 E HN -0.038 nan 8.360 nan 0.000 0.406 35 K N 4.829 125.364 120.400 0.224 0.000 2.270 35 K HA 0.328 4.648 4.320 -0.000 0.000 0.276 35 K C 0.390 177.022 176.600 0.053 0.000 1.023 35 K CA -0.168 56.136 56.287 0.028 0.000 0.955 35 K CB 0.436 32.995 32.500 0.099 0.000 0.975 35 K HN 0.563 nan 8.250 nan 0.000 0.471 36 I N 0.337 120.917 120.570 0.017 0.000 2.944 36 I HA 0.468 4.638 4.170 -0.000 0.000 0.330 36 I C -0.141 175.999 176.117 0.039 0.000 1.482 36 I CA -0.610 60.722 61.300 0.053 0.000 0.880 36 I CB 0.912 38.953 38.000 0.069 0.000 1.728 36 I HN 0.779 nan 8.210 nan 0.000 0.561 37 G N 1.767 110.612 108.800 0.076 0.000 2.351 37 G HA2 0.272 4.232 3.960 -0.000 0.000 0.353 37 G HA3 0.272 4.232 3.960 -0.000 0.000 0.353 37 G C -1.772 173.239 174.900 0.186 0.000 1.358 37 G CA -0.384 44.754 45.100 0.063 0.000 0.995 37 G HN 0.707 nan 8.290 nan 0.000 0.611 38 Y N -2.008 118.332 120.300 0.066 0.000 2.552 38 Y HA 0.808 5.358 4.550 -0.000 0.000 0.337 38 Y C -1.410 174.619 175.900 0.215 0.000 1.094 38 Y CA -1.922 56.253 58.100 0.125 0.000 1.028 38 Y CB 1.510 40.021 38.460 0.086 0.000 1.321 38 Y HN 1.401 nan 8.280 nan 0.000 0.456 39 Y N 2.357 122.795 120.300 0.230 0.000 2.391 39 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 39 Y C -1.718 174.325 175.900 0.239 0.000 0.965 39 Y CA -1.813 56.395 58.100 0.180 0.000 1.067 39 Y CB 2.042 40.620 38.460 0.197 0.000 1.199 39 Y HN 0.830 nan 8.280 nan 0.000 0.450 40 D N 8.130 128.374 120.400 -0.260 0.000 2.472 40 D HA 0.393 5.033 4.640 -0.000 0.000 0.234 40 D C -2.238 173.680 176.300 -0.636 0.000 1.088 40 D CA -2.651 51.051 54.000 -0.497 0.000 0.882 40 D CB 1.879 42.580 40.800 -0.166 0.000 1.037 40 D HN 0.348 nan 8.370 nan 0.000 0.520 41 P HA -0.111 nan 4.420 nan 0.000 0.219 41 P C 0.412 177.603 177.300 -0.180 0.000 1.144 41 P CA 1.084 63.932 63.100 -0.419 0.000 0.806 41 P CB 0.238 31.845 31.700 -0.155 0.000 0.771 42 R N -1.297 119.068 120.500 -0.226 0.000 2.586 42 R HA 0.173 4.513 4.340 -0.000 0.000 0.336 42 R C 0.135 176.295 176.300 -0.232 0.000 1.060 42 R CA -0.364 55.623 56.100 -0.189 0.000 1.079 42 R CB 0.027 30.251 30.300 -0.126 0.000 1.317 42 R HN -0.075 nan 8.270 nan 0.000 0.568 43 K N 0.510 120.729 120.400 -0.302 0.000 3.034 43 K HA -0.225 4.095 4.320 -0.000 0.000 0.255 43 K C 1.066 177.585 176.600 -0.134 0.000 0.903 43 K CA 1.451 57.527 56.287 -0.351 0.000 0.667 43 K CB -2.245 29.657 32.500 -0.996 0.000 1.335 43 K HN 0.477 nan 8.250 nan 0.000 0.479 44 T N -3.711 110.809 114.554 -0.058 0.000 2.869 44 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 44 T C 1.015 175.738 174.700 0.040 0.000 1.082 44 T CA 1.344 63.439 62.100 -0.008 0.000 1.123 44 T CB -0.477 68.406 68.868 0.025 0.000 0.856 44 T HN 0.584 nan 8.240 nan 0.000 0.499 45 T N -1.504 113.107 114.554 0.094 0.000 2.924 45 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 45 T C -2.346 172.466 174.700 0.187 0.000 1.045 45 T CA -2.072 60.106 62.100 0.130 0.000 1.015 45 T CB 2.278 71.240 68.868 0.155 0.000 1.103 45 T HN -0.157 nan 8.240 nan 0.000 0.496 46 P HA 0.041 nan 4.420 nan 0.000 0.234 46 P C -0.285 177.157 177.300 0.236 0.000 1.162 46 P CA 0.892 64.099 63.100 0.178 0.000 0.759 46 P CB -0.048 31.721 31.700 0.115 0.000 0.813 47 D N -0.024 120.538 120.400 0.270 0.000 2.479 47 D HA 0.128 4.768 4.640 -0.000 0.000 0.246 47 D C 0.106 176.600 176.300 0.322 0.000 1.336 47 D CA -0.758 53.379 54.000 0.228 0.000 0.967 47 D CB 0.522 41.422 40.800 0.166 0.000 1.275 47 D HN 0.023 nan 8.370 nan 0.000 0.577 48 W N 4.149 125.492 121.300 0.073 0.000 2.870 48 W HA 0.452 5.112 4.660 -0.000 0.000 0.358 48 W C -0.972 175.577 176.519 0.050 0.000 1.043 48 W CA -0.476 56.913 57.345 0.073 0.000 1.692 48 W CB -0.014 29.479 29.460 0.055 0.000 1.100 48 W HN 0.256 nan 8.180 nan 0.000 0.557 49 L N 2.277 123.249 121.223 -0.420 0.000 2.628 49 L HA 0.395 4.735 4.340 -0.000 0.000 0.258 49 L C -0.550 176.005 176.870 -0.525 0.000 1.027 49 L CA -0.517 54.026 54.840 -0.495 0.000 0.910 49 L CB 0.848 42.556 42.059 -0.584 0.000 1.157 49 L HN -0.039 nan 8.230 nan 0.000 0.452 50 K N 2.845 122.815 120.400 -0.716 0.000 2.123 50 K HA 0.783 5.103 4.320 -0.000 0.000 0.248 50 K C -0.752 175.638 176.600 -0.350 0.000 0.969 50 K CA -0.523 55.485 56.287 -0.466 0.000 0.882 50 K CB 1.926 34.196 32.500 -0.384 0.000 1.080 50 K HN 0.386 nan 8.250 nan 0.000 0.441 51 V N 0.268 120.069 119.914 -0.189 0.000 3.219 51 V HA 0.029 4.149 4.120 -0.000 0.000 0.214 51 V C -0.562 175.497 176.094 -0.059 0.000 1.433 51 V CA 0.617 62.842 62.300 -0.125 0.000 1.301 51 V CB 0.037 31.779 31.823 -0.134 0.000 1.160 51 V HN 1.167 nan 8.190 nan 0.000 0.505 52 D N 0.531 120.897 120.400 -0.056 0.000 10.694 52 D HA -0.142 4.498 4.640 -0.000 0.000 0.343 52 D C -0.031 176.247 176.300 -0.037 0.000 3.140 52 D CA 1.217 55.202 54.000 -0.026 0.000 2.670 52 D CB -0.207 40.599 40.800 0.010 0.000 1.232 52 D HN 0.840 nan 8.370 nan 0.000 0.946 53 V N -1.382 118.513 119.914 -0.031 0.000 3.161 53 V HA 0.231 4.351 4.120 -0.000 0.000 0.228 53 V C 2.186 178.270 176.094 -0.018 0.000 1.415 53 V CA 1.178 63.449 62.300 -0.048 0.000 1.285 53 V CB -0.249 31.526 31.823 -0.079 0.000 1.100 53 V HN 0.708 nan 8.190 nan 0.000 0.478 54 E N 1.753 121.947 120.200 -0.010 0.000 2.197 54 E HA -0.258 4.092 4.350 -0.000 0.000 0.205 54 E C 2.197 178.818 176.600 0.035 0.000 1.029 54 E CA 2.210 58.610 56.400 0.001 0.000 0.828 54 E CB -0.282 29.413 29.700 -0.009 0.000 0.737 54 E HN 0.581 nan 8.360 nan 0.000 0.464 55 R N -0.348 120.188 120.500 0.060 0.000 2.052 55 R HA 0.139 4.479 4.340 -0.000 0.000 0.224 55 R C 2.364 178.794 176.300 0.217 0.000 1.165 55 R CA 1.155 57.343 56.100 0.147 0.000 0.939 55 R CB -1.377 29.024 30.300 0.168 0.000 0.834 55 R HN 0.284 nan 8.270 nan 0.000 0.435 56 A N 2.340 125.248 122.820 0.148 0.000 1.909 56 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 56 A C 2.217 179.848 177.584 0.078 0.000 1.223 56 A CA 2.138 54.243 52.037 0.115 0.000 0.658 56 A CB -0.653 18.328 19.000 -0.030 0.000 0.831 56 A HN 0.310 nan 8.150 nan 0.000 0.462 57 R N -2.233 118.269 120.500 0.004 0.000 2.117 57 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 57 R C 2.127 178.429 176.300 0.005 0.000 1.143 57 R CA 1.755 57.839 56.100 -0.026 0.000 0.968 57 R CB -0.802 29.477 30.300 -0.035 0.000 0.863 57 R HN 0.790 nan 8.270 nan 0.000 0.444 58 Y N 0.416 120.658 120.300 -0.096 0.000 2.036 58 Y HA -0.320 4.230 4.550 -0.000 0.000 0.273 58 Y C 2.155 177.881 175.900 -0.290 0.000 1.135 58 Y CA 1.875 59.835 58.100 -0.234 0.000 1.106 58 Y CB -0.520 37.722 38.460 -0.365 0.000 0.976 58 Y HN -0.009 nan 8.280 nan 0.000 0.483 59 W N 0.519 121.777 121.300 -0.070 0.000 2.325 59 W HA -0.245 4.415 4.660 -0.000 0.000 0.299 59 W C 2.316 178.743 176.519 -0.153 0.000 1.215 59 W CA 1.359 58.612 57.345 -0.152 0.000 1.244 59 W CB -0.614 28.852 29.460 0.011 0.000 1.140 59 W HN 0.161 nan 8.180 nan 0.000 0.523 60 L N 0.174 121.434 121.223 0.062 0.000 2.017 60 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 60 L C 2.745 179.577 176.870 -0.063 0.000 1.073 60 L CA 1.775 56.635 54.840 0.033 0.000 0.745 60 L CB -1.408 40.670 42.059 0.032 0.000 0.894 60 L HN 0.066 nan 8.230 nan 0.000 0.432 61 S N -0.748 114.857 115.700 -0.159 0.000 2.461 61 S HA -0.107 4.363 4.470 -0.000 0.000 0.246 61 S C 0.590 175.038 174.600 -0.253 0.000 1.007 61 S CA 0.558 58.636 58.200 -0.203 0.000 0.976 61 S CB -0.526 62.517 63.200 -0.262 0.000 0.763 61 S HN 0.163 nan 8.310 nan 0.000 0.508 62 V N 0.601 120.343 119.914 -0.287 0.000 2.577 62 V HA 0.665 4.785 4.120 -0.000 0.000 0.294 62 V C 1.121 177.189 176.094 -0.043 0.000 1.052 62 V CA -0.705 61.468 62.300 -0.211 0.000 0.891 62 V CB 0.454 32.057 31.823 -0.366 0.000 1.017 62 V HN 0.518 nan 8.190 nan 0.000 0.436 63 G N 4.172 112.973 108.800 0.002 0.000 2.698 63 G HA2 0.003 3.963 3.960 -0.000 0.000 0.337 63 G HA3 0.003 3.963 3.960 -0.000 0.000 0.337 63 G C 0.862 175.819 174.900 0.094 0.000 1.286 63 G CA 0.810 45.943 45.100 0.054 0.000 1.000 63 G HN 2.640 nan 8.290 nan 0.000 0.547 64 A N -1.737 121.161 122.820 0.130 0.000 1.938 64 A HA -0.009 4.311 4.320 -0.000 0.000 0.256 64 A C 0.557 178.195 177.584 0.090 0.000 1.315 64 A CA 2.508 54.621 52.037 0.127 0.000 0.744 64 A CB -1.192 17.951 19.000 0.239 0.000 1.186 64 A HN 1.501 nan 8.150 nan 0.000 0.294 65 Q N 1.331 121.167 119.800 0.059 0.000 2.417 65 Q HA 0.587 4.927 4.340 -0.000 0.000 0.241 65 Q C -1.884 174.142 176.000 0.045 0.000 1.008 65 Q CA -0.596 55.237 55.803 0.052 0.000 0.901 65 Q CB 0.714 29.471 28.738 0.031 0.000 1.259 65 Q HN 0.635 nan 8.270 nan 0.000 0.489 66 P HA 0.252 nan 4.420 nan 0.000 0.298 66 P C -1.036 176.271 177.300 0.012 0.000 1.341 66 P CA -0.646 62.476 63.100 0.036 0.000 0.988 66 P CB 1.659 33.405 31.700 0.076 0.000 1.265 67 T N 1.348 115.897 114.554 -0.008 0.000 2.855 67 T HA -0.005 4.345 4.350 -0.000 0.000 0.322 67 T C 1.284 175.969 174.700 -0.025 0.000 1.088 67 T CA 0.336 62.422 62.100 -0.023 0.000 1.104 67 T CB -0.088 68.754 68.868 -0.043 0.000 0.996 67 T HN 0.395 nan 8.240 nan 0.000 0.549 68 D N 1.482 121.863 120.400 -0.033 0.000 2.097 68 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 68 D C 2.223 178.494 176.300 -0.049 0.000 0.989 68 D CA 1.420 55.397 54.000 -0.039 0.000 0.827 68 D CB -0.417 40.360 40.800 -0.039 0.000 0.966 68 D HN 0.532 nan 8.370 nan 0.000 0.456 69 T N 1.109 115.626 114.554 -0.062 0.000 2.788 69 T HA -0.115 4.234 4.350 -0.000 0.000 0.268 69 T C 2.005 176.644 174.700 -0.103 0.000 1.044 69 T CA 1.358 63.403 62.100 -0.091 0.000 1.139 69 T CB -0.256 68.545 68.868 -0.112 0.000 0.867 69 T HN 0.198 nan 8.240 nan 0.000 0.454 70 A N 2.151 124.926 122.820 -0.075 0.000 1.849 70 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 70 A C 2.261 179.834 177.584 -0.017 0.000 1.202 70 A CA 2.219 54.224 52.037 -0.053 0.000 0.629 70 A CB -0.845 18.140 19.000 -0.025 0.000 0.834 70 A HN 0.463 nan 8.150 nan 0.000 0.447 71 R N -0.398 120.118 120.500 0.026 0.000 2.115 71 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 71 R C 2.467 178.809 176.300 0.070 0.000 1.133 71 R CA 2.190 58.351 56.100 0.101 0.000 0.935 71 R CB -0.448 29.868 30.300 0.028 0.000 0.853 71 R HN 0.605 nan 8.270 nan 0.000 0.433 72 R N 0.471 120.961 120.500 -0.015 0.000 2.196 72 R HA -0.240 4.100 4.340 -0.000 0.000 0.234 72 R C 2.377 178.647 176.300 -0.051 0.000 1.113 72 R CA 2.656 58.732 56.100 -0.040 0.000 0.899 72 R CB -0.777 29.479 30.300 -0.073 0.000 0.863 72 R HN 0.362 nan 8.270 nan 0.000 0.430 73 L N 0.659 121.803 121.223 -0.133 0.000 1.956 73 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 73 L C 2.734 179.542 176.870 -0.103 0.000 1.073 73 L CA 1.245 55.969 54.840 -0.192 0.000 0.762 73 L CB -0.844 41.023 42.059 -0.320 0.000 0.889 73 L HN 0.426 nan 8.230 nan 0.000 0.433 74 L N 0.267 121.457 121.223 -0.054 0.000 2.211 74 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 74 L C 2.703 179.592 176.870 0.032 0.000 1.092 74 L CA 1.889 56.719 54.840 -0.016 0.000 0.767 74 L CB -0.599 41.485 42.059 0.041 0.000 0.894 74 L HN 0.439 nan 8.230 nan 0.000 0.437 75 R N -0.530 120.072 120.500 0.169 0.000 2.105 75 R HA -0.139 4.201 4.340 -0.000 0.000 0.214 75 R C 2.121 178.476 176.300 0.092 0.000 1.091 75 R CA 0.757 57.032 56.100 0.293 0.000 1.007 75 R CB -0.172 30.339 30.300 0.352 0.000 0.912 75 R HN 0.395 nan 8.270 nan 0.000 0.450 76 Q N 0.194 120.001 119.800 0.012 0.000 2.389 76 Q HA -0.122 4.218 4.340 -0.000 0.000 0.213 76 Q C 0.677 176.633 176.000 -0.073 0.000 0.989 76 Q CA 1.669 57.448 55.803 -0.039 0.000 0.891 76 Q CB -0.003 28.682 28.738 -0.089 0.000 0.923 76 Q HN 0.427 nan 8.270 nan 0.000 0.455 77 A N -0.577 122.193 122.820 -0.083 0.000 2.507 77 A HA 0.445 4.765 4.320 -0.000 0.000 0.270 77 A C 1.023 178.558 177.584 -0.082 0.000 1.318 77 A CA 0.282 52.255 52.037 -0.106 0.000 0.924 77 A CB -0.371 18.546 19.000 -0.138 0.000 1.061 77 A HN 0.487 nan 8.150 nan 0.000 0.516 78 G N -0.785 107.992 108.800 -0.038 0.000 2.341 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 78 G C 0.859 175.700 174.900 -0.099 0.000 1.021 78 G CA 0.464 45.552 45.100 -0.020 0.000 0.905 78 G HN 0.670 nan 8.290 nan 0.000 0.508 79 V N -1.379 118.396 119.914 -0.231 0.000 2.594 79 V HA -0.115 4.005 4.120 -0.000 0.000 0.253 79 V C 2.289 178.014 176.094 -0.615 0.000 1.069 79 V CA 2.555 64.546 62.300 -0.515 0.000 1.082 79 V CB -0.493 30.825 31.823 -0.841 0.000 0.680 79 V HN 0.560 nan 8.190 nan 0.000 0.469 80 F N -0.808 119.131 119.950 -0.018 0.000 2.553 80 F HA 0.281 4.808 4.527 -0.000 0.000 0.282 80 F C 1.381 177.172 175.800 -0.014 0.000 1.089 80 F CA -0.502 57.489 58.000 -0.015 0.000 1.411 80 F CB -0.261 38.729 39.000 -0.016 0.000 1.125 80 F HN -0.127 nan 8.300 nan 0.000 0.610 81 R N 2.716 123.310 120.500 0.156 0.000 2.526 81 R HA -0.110 4.230 4.340 -0.000 0.000 0.319 81 R C -0.612 175.716 176.300 0.046 0.000 0.888 81 R CA 0.426 56.575 56.100 0.082 0.000 1.127 81 R CB 0.056 30.387 30.300 0.051 0.000 0.888 81 R HN 0.331 nan 8.270 nan 0.000 0.410 82 Q N 2.208 122.034 119.800 0.043 0.000 2.144 82 Q HA 0.250 4.589 4.340 -0.000 0.000 0.305 82 Q C -0.862 175.149 176.000 0.018 0.000 0.876 82 Q CA -0.481 55.337 55.803 0.026 0.000 1.130 82 Q CB 0.711 29.467 28.738 0.031 0.000 1.267 82 Q HN 0.519 nan 8.270 nan 0.000 0.433 83 E N 0.000 120.210 120.200 0.016 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.011 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440