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 3ofr_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.153 176.300 -0.245 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.386 32.600 -0.356 0.000 1.302 2 F N 4.174 124.075 119.950 -0.083 0.000 2.499 2 F HA 0.568 5.095 4.527 -0.000 0.000 0.353 2 F C 0.771 176.503 175.800 -0.114 0.000 1.196 2 F CA -0.454 57.486 58.000 -0.100 0.000 1.244 2 F CB 0.486 39.366 39.000 -0.200 0.000 1.577 2 F HN 0.257 nan 8.300 nan 0.000 0.614 3 T N 1.485 116.099 114.554 0.099 0.000 2.845 3 T HA 0.775 5.125 4.350 -0.000 0.000 0.288 3 T C -0.369 174.361 174.700 0.051 0.000 0.980 3 T CA -0.420 61.698 62.100 0.030 0.000 1.071 3 T CB 0.934 69.803 68.868 0.001 0.000 0.941 3 T HN 0.286 nan 8.240 nan 0.000 0.487 4 I N 4.032 124.602 120.570 0.001 0.000 2.534 4 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 4 I C -0.083 176.020 176.117 -0.024 0.000 1.077 4 I CA -0.944 60.364 61.300 0.013 0.000 1.051 4 I CB 1.930 39.938 38.000 0.012 0.000 1.234 4 I HN 0.822 nan 8.210 nan 0.000 0.425 5 N N 5.718 124.410 118.700 -0.012 0.000 2.443 5 N HA 0.927 5.667 4.740 -0.000 0.000 0.293 5 N C -1.007 174.485 175.510 -0.030 0.000 1.159 5 N CA -0.864 52.171 53.050 -0.025 0.000 0.904 5 N CB 2.818 41.294 38.487 -0.018 0.000 1.214 5 N HN 0.559 nan 8.380 nan 0.000 0.513 6 A N 0.612 123.413 122.820 -0.032 0.000 2.594 6 A HA 0.334 4.654 4.320 -0.000 0.000 0.296 6 A C -1.393 176.175 177.584 -0.026 0.000 1.056 6 A CA -0.823 51.191 52.037 -0.038 0.000 0.693 6 A CB 1.290 20.269 19.000 -0.034 0.000 1.278 6 A HN 0.753 nan 8.150 nan 0.000 0.408 7 E N 0.167 120.352 120.200 -0.026 0.000 2.250 7 E HA 0.560 4.910 4.350 -0.000 0.000 0.265 7 E C -0.499 176.100 176.600 -0.001 0.000 1.033 7 E CA -0.918 55.474 56.400 -0.012 0.000 0.888 7 E CB 1.792 31.484 29.700 -0.013 0.000 1.151 7 E HN 0.445 nan 8.360 nan 0.000 0.412 8 V N 1.799 121.717 119.914 0.007 0.000 2.732 8 V HA 0.180 4.300 4.120 -0.000 0.000 0.297 8 V C 0.402 176.507 176.094 0.020 0.000 1.060 8 V CA -0.309 62.002 62.300 0.018 0.000 1.038 8 V CB 0.798 32.633 31.823 0.019 0.000 1.003 8 V HN 0.543 nan 8.190 nan 0.000 0.481 9 R N 2.518 123.037 120.500 0.031 0.000 2.308 9 R HA 0.290 4.630 4.340 -0.000 0.000 0.305 9 R C 0.139 176.456 176.300 0.028 0.000 1.053 9 R CA -0.666 55.453 56.100 0.032 0.000 0.957 9 R CB 0.811 31.139 30.300 0.047 0.000 1.022 9 R HN 0.644 nan 8.270 nan 0.000 0.461 10 K N 0.814 121.227 120.400 0.022 0.000 2.374 10 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 10 K C 0.003 176.615 176.600 0.020 0.000 1.023 10 K CA 0.380 56.678 56.287 0.019 0.000 1.103 10 K CB 0.531 33.040 32.500 0.014 0.000 0.848 10 K HN 0.457 nan 8.250 nan 0.000 0.528 11 E N 0.579 120.793 120.200 0.024 0.000 2.383 11 E HA 0.291 4.641 4.350 -0.000 0.000 0.275 11 E C -1.375 175.243 176.600 0.031 0.000 0.918 11 E CA -0.889 55.526 56.400 0.024 0.000 0.764 11 E CB 2.093 31.806 29.700 0.022 0.000 1.252 11 E HN 0.098 nan 8.360 nan 0.000 0.449 12 Q N 0.269 120.086 119.800 0.028 0.000 2.345 12 Q HA 0.720 5.060 4.340 -0.000 0.000 0.275 12 Q C -0.535 175.479 176.000 0.023 0.000 1.063 12 Q CA -0.378 55.444 55.803 0.032 0.000 0.819 12 Q CB 2.156 30.913 28.738 0.032 0.000 1.356 12 Q HN 0.697 nan 8.270 nan 0.000 0.418 13 G N 1.683 110.496 108.800 0.022 0.000 2.459 13 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.685 13 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.685 13 G C -0.110 174.798 174.900 0.014 0.000 1.303 13 G CA -0.209 44.898 45.100 0.013 0.000 0.907 13 G HN 0.940 nan 8.290 nan 0.000 0.632 14 K N -0.523 119.880 120.400 0.006 0.000 2.074 14 K HA 0.017 4.337 4.320 -0.000 0.000 0.209 14 K C 2.412 179.019 176.600 0.012 0.000 1.048 14 K CA 2.494 58.785 56.287 0.007 0.000 0.926 14 K CB -0.476 32.025 32.500 0.000 0.000 0.713 14 K HN 1.129 nan 8.250 nan 0.000 0.444 15 G N 1.007 109.814 108.800 0.011 0.000 2.421 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 15 G C 1.778 176.688 174.900 0.016 0.000 1.171 15 G CA 1.037 46.144 45.100 0.012 0.000 0.775 15 G HN 0.484 nan 8.290 nan 0.000 0.543 16 A N 0.832 123.663 122.820 0.018 0.000 1.877 16 A HA -0.018 4.301 4.320 -0.000 0.000 0.216 16 A C 2.735 180.338 177.584 0.032 0.000 1.186 16 A CA 2.422 54.473 52.037 0.023 0.000 0.620 16 A CB -0.686 18.329 19.000 0.025 0.000 0.822 16 A HN 0.347 nan 8.150 nan 0.000 0.443 17 S N -0.297 115.425 115.700 0.037 0.000 2.343 17 S HA -0.171 4.299 4.470 -0.000 0.000 0.219 17 S C 2.047 176.675 174.600 0.047 0.000 1.033 17 S CA 1.308 59.540 58.200 0.053 0.000 1.014 17 S CB -0.419 62.813 63.200 0.053 0.000 0.915 17 S HN 0.587 nan 8.310 nan 0.000 0.435 18 R N 0.998 121.517 120.500 0.032 0.000 2.112 18 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 18 R C 2.654 178.966 176.300 0.021 0.000 1.137 18 R CA 1.627 57.742 56.100 0.024 0.000 0.944 18 R CB -0.336 29.974 30.300 0.017 0.000 0.857 18 R HN 0.332 nan 8.270 nan 0.000 0.435 19 R N 0.525 121.037 120.500 0.020 0.000 2.103 19 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 19 R C 2.430 178.740 176.300 0.018 0.000 1.142 19 R CA 1.386 57.496 56.100 0.016 0.000 0.960 19 R CB -0.501 29.808 30.300 0.015 0.000 0.858 19 R HN 0.224 nan 8.270 nan 0.000 0.439 20 L N 0.534 121.774 121.223 0.028 0.000 1.963 20 L HA -0.302 4.038 4.340 -0.000 0.000 0.220 20 L C 2.614 179.503 176.870 0.031 0.000 1.076 20 L CA 1.747 56.607 54.840 0.034 0.000 0.772 20 L CB -0.287 41.805 42.059 0.056 0.000 0.892 20 L HN 0.218 nan 8.230 nan 0.000 0.435 21 R N -0.690 119.831 120.500 0.035 0.000 2.152 21 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 21 R C 2.219 178.505 176.300 -0.024 0.000 1.117 21 R CA 1.062 57.167 56.100 0.008 0.000 0.981 21 R CB -0.532 29.765 30.300 -0.005 0.000 0.870 21 R HN 0.425 nan 8.270 nan 0.000 0.451 22 A N 1.571 124.385 122.820 -0.010 0.000 1.978 22 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 22 A C 2.110 179.688 177.584 -0.009 0.000 1.170 22 A CA 1.733 53.762 52.037 -0.013 0.000 0.636 22 A CB -0.286 18.712 19.000 -0.003 0.000 0.810 22 A HN 0.365 nan 8.150 nan 0.000 0.448 23 A N -1.589 121.231 122.820 0.000 0.000 2.379 23 A HA 0.372 4.692 4.320 -0.000 0.000 0.236 23 A C 0.818 178.409 177.584 0.011 0.000 1.272 23 A CA 0.654 52.694 52.037 0.005 0.000 0.886 23 A CB -0.638 18.367 19.000 0.007 0.000 0.962 23 A HN 0.728 nan 8.150 nan 0.000 0.504 24 N N -1.133 117.571 118.700 0.007 0.000 2.800 24 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 24 N C -0.404 175.153 175.510 0.078 0.000 1.078 24 N CA 1.362 54.432 53.050 0.033 0.000 0.804 24 N CB -0.890 37.626 38.487 0.049 0.000 1.135 24 N HN 0.480 nan 8.380 nan 0.000 0.565 25 K N -0.043 120.385 120.400 0.047 0.000 2.211 25 K HA 0.650 4.970 4.320 -0.000 0.000 0.237 25 K C 0.179 176.840 176.600 0.102 0.000 1.002 25 K CA -0.427 55.866 56.287 0.010 0.000 0.885 25 K CB 0.832 33.308 32.500 -0.041 0.000 1.136 25 K HN 0.169 nan 8.250 nan 0.000 0.448 26 F N -1.347 118.639 119.950 0.061 0.000 2.620 26 F HA 0.676 5.203 4.527 -0.000 0.000 0.320 26 F C -2.870 172.970 175.800 0.067 0.000 1.069 26 F CA -2.824 55.208 58.000 0.054 0.000 0.953 26 F CB 0.962 39.999 39.000 0.062 0.000 1.322 26 F HN 0.242 nan 8.300 nan 0.000 0.479 27 P HA 0.706 nan 4.420 nan 0.000 0.282 27 P C -1.362 176.110 177.300 0.287 0.000 1.287 27 P CA -0.397 62.852 63.100 0.249 0.000 0.792 27 P CB 1.616 33.492 31.700 0.294 0.000 1.163 28 A N -0.575 122.324 122.820 0.132 0.000 2.522 28 A HA 0.635 4.955 4.320 -0.000 0.000 0.294 28 A C -1.913 175.683 177.584 0.019 0.000 1.001 28 A CA -0.431 51.516 52.037 -0.150 0.000 0.642 28 A CB 0.434 19.458 19.000 0.041 0.000 1.326 28 A HN 0.520 nan 8.150 nan 0.000 0.435 29 I N 0.754 121.308 120.570 -0.027 0.000 2.769 29 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 29 I C -1.523 174.718 176.117 0.208 0.000 1.128 29 I CA -1.092 60.317 61.300 0.183 0.000 1.031 29 I CB 1.814 40.011 38.000 0.328 0.000 1.235 29 I HN 0.653 nan 8.210 nan 0.000 0.423 30 I N 7.141 127.841 120.570 0.217 0.000 2.433 30 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 30 I C -1.138 175.070 176.117 0.151 0.000 1.001 30 I CA -0.460 60.919 61.300 0.132 0.000 1.119 30 I CB 1.668 39.733 38.000 0.108 0.000 1.289 30 I HN 0.506 nan 8.210 nan 0.000 0.438 31 Y N 3.817 124.184 120.300 0.111 0.000 2.900 31 Y HA 0.893 5.443 4.550 -0.000 0.000 0.318 31 Y C -0.096 175.843 175.900 0.064 0.000 1.457 31 Y CA -1.090 57.055 58.100 0.076 0.000 1.082 31 Y CB 0.509 39.010 38.460 0.069 0.000 1.419 31 Y HN 0.828 nan 8.280 nan 0.000 0.459 32 G N -0.538 108.492 108.800 0.385 0.000 2.730 32 G HA2 0.502 4.462 3.960 -0.000 0.000 0.686 32 G HA3 0.502 4.462 3.960 -0.000 0.000 0.686 32 G C 0.015 174.986 174.900 0.119 0.000 1.343 32 G CA 0.326 45.564 45.100 0.229 0.000 0.826 32 G HN 2.952 nan 8.290 nan 0.000 0.582 33 G N -0.263 108.588 108.800 0.085 0.000 2.660 33 G HA2 0.290 4.250 3.960 -0.000 0.000 0.247 33 G HA3 0.290 4.250 3.960 -0.000 0.000 0.247 33 G C 0.793 175.725 174.900 0.053 0.000 1.328 33 G CA 0.780 45.913 45.100 0.056 0.000 0.884 33 G HN 2.185 nan 8.290 nan 0.000 0.531 34 K N 0.072 120.496 120.400 0.039 0.000 2.361 34 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 34 K C 0.993 177.615 176.600 0.035 0.000 1.032 34 K CA 1.020 57.327 56.287 0.034 0.000 1.048 34 K CB 0.185 32.700 32.500 0.025 0.000 0.842 34 K HN 0.734 nan 8.250 nan 0.000 0.526 35 E N 1.523 121.746 120.200 0.038 0.000 3.056 35 E HA 0.224 4.574 4.350 -0.000 0.000 0.275 35 E C -0.035 176.594 176.600 0.050 0.000 1.468 35 E CA -0.266 56.157 56.400 0.038 0.000 1.219 35 E CB 0.241 29.961 29.700 0.034 0.000 1.119 35 E HN 0.250 nan 8.360 nan 0.000 0.710 36 A N 0.592 123.443 122.820 0.051 0.000 2.252 36 A HA 0.504 4.824 4.320 -0.000 0.000 0.305 36 A C -2.255 175.382 177.584 0.089 0.000 1.097 36 A CA -1.313 50.761 52.037 0.061 0.000 0.849 36 A CB -0.085 18.944 19.000 0.049 0.000 1.142 36 A HN 0.317 nan 8.150 nan 0.000 0.499 37 P HA 0.529 nan 4.420 nan 0.000 0.284 37 P C -1.277 176.094 177.300 0.119 0.000 1.253 37 P CA -0.286 62.906 63.100 0.153 0.000 0.800 37 P CB 0.902 32.694 31.700 0.154 0.000 0.961 38 L N 2.191 123.491 121.223 0.128 0.000 2.381 38 L HA 0.717 5.057 4.340 -0.000 0.000 0.274 38 L C -0.719 176.220 176.870 0.116 0.000 0.988 38 L CA -0.783 54.116 54.840 0.098 0.000 0.824 38 L CB 1.477 43.580 42.059 0.073 0.000 1.263 38 L HN 0.435 nan 8.230 nan 0.000 0.410 39 A N 6.160 129.040 122.820 0.100 0.000 2.320 39 A HA 0.739 5.059 4.320 -0.000 0.000 0.287 39 A C -0.670 176.967 177.584 0.089 0.000 1.181 39 A CA -0.391 51.712 52.037 0.111 0.000 0.831 39 A CB -0.020 19.039 19.000 0.098 0.000 1.102 39 A HN 0.536 nan 8.150 nan 0.000 0.513 40 I N 1.453 122.082 120.570 0.098 0.000 2.740 40 I HA 0.452 4.622 4.170 -0.000 0.000 0.303 40 I C -0.113 176.024 176.117 0.034 0.000 1.044 40 I CA -1.019 60.319 61.300 0.064 0.000 1.064 40 I CB 1.741 39.791 38.000 0.084 0.000 1.249 40 I HN 0.864 nan 8.210 nan 0.000 0.433 41 E N 4.996 125.188 120.200 -0.013 0.000 2.183 41 E HA 0.791 5.141 4.350 -0.000 0.000 0.271 41 E C -1.373 175.123 176.600 -0.172 0.000 0.919 41 E CA -0.761 55.590 56.400 -0.081 0.000 0.781 41 E CB 1.999 31.669 29.700 -0.050 0.000 1.140 41 E HN 0.450 nan 8.360 nan 0.000 0.402 42 L N 1.120 122.102 121.223 -0.401 0.000 2.370 42 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 42 L C -0.142 176.441 176.870 -0.479 0.000 1.002 42 L CA -1.433 53.133 54.840 -0.456 0.000 0.818 42 L CB 1.719 43.433 42.059 -0.574 0.000 1.325 42 L HN 0.670 nan 8.230 nan 0.000 0.418 43 D N 0.498 120.764 120.400 -0.222 0.000 2.455 43 D HA -0.071 4.569 4.640 -0.000 0.000 0.241 43 D C 0.523 176.809 176.300 -0.023 0.000 1.138 43 D CA 0.397 54.343 54.000 -0.090 0.000 0.877 43 D CB 1.218 42.002 40.800 -0.026 0.000 1.187 43 D HN 0.646 nan 8.370 nan 0.000 0.451 44 H N 3.672 122.761 119.070 0.030 0.000 2.300 44 H HA -0.120 4.436 4.556 -0.000 0.000 0.302 44 H C 0.952 176.380 175.328 0.167 0.000 1.049 44 H CA 2.236 58.432 56.048 0.246 0.000 1.254 44 H CB -0.069 29.829 29.762 0.227 0.000 1.396 44 H HN 0.460 nan 8.280 nan 0.000 0.518 45 D N 0.517 120.897 120.400 -0.034 0.000 2.191 45 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 45 D C 2.091 178.346 176.300 -0.074 0.000 1.007 45 D CA 1.454 55.390 54.000 -0.108 0.000 0.865 45 D CB -0.274 40.525 40.800 -0.001 0.000 0.929 45 D HN 0.180 nan 8.370 nan 0.000 0.447 46 K N 0.350 120.744 120.400 -0.010 0.000 2.000 46 K HA -0.115 4.205 4.320 -0.000 0.000 0.218 46 K C 2.238 178.850 176.600 0.021 0.000 1.053 46 K CA 0.599 56.893 56.287 0.013 0.000 0.946 46 K CB -1.007 31.506 32.500 0.022 0.000 0.723 46 K HN 0.101 nan 8.250 nan 0.000 0.446 47 V N 0.526 120.468 119.914 0.046 0.000 2.453 47 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 47 V C 2.257 178.290 176.094 -0.103 0.000 1.048 47 V CA 1.681 64.022 62.300 0.068 0.000 1.049 47 V CB -0.370 31.622 31.823 0.281 0.000 0.672 47 V HN 0.330 nan 8.190 nan 0.000 0.457 48 M N 1.033 120.521 119.600 -0.187 0.000 2.144 48 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 48 M C 1.766 177.933 176.300 -0.222 0.000 1.067 48 M CA 1.897 57.010 55.300 -0.312 0.000 1.095 48 M CB -0.737 31.533 32.600 -0.549 0.000 1.365 48 M HN 0.346 nan 8.290 nan 0.000 0.406 49 N N -0.222 118.391 118.700 -0.145 0.000 2.135 49 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 49 N C 1.698 177.162 175.510 -0.077 0.000 1.027 49 N CA 1.963 54.962 53.050 -0.086 0.000 0.849 49 N CB -0.512 37.957 38.487 -0.030 0.000 1.002 49 N HN 0.495 nan 8.380 nan 0.000 0.425 50 M N 0.827 120.396 119.600 -0.051 0.000 2.073 50 M HA -0.240 4.240 4.480 -0.000 0.000 0.258 50 M C 1.895 178.007 176.300 -0.314 0.000 1.070 50 M CA 1.762 57.064 55.300 0.003 0.000 1.103 50 M CB -0.794 31.884 32.600 0.130 0.000 1.321 50 M HN 0.142 nan 8.290 nan 0.000 0.405 51 Q N 0.777 120.143 119.800 -0.723 0.000 2.541 51 Q HA 0.099 4.439 4.340 -0.000 0.000 0.215 51 Q C 1.459 177.072 176.000 -0.646 0.000 0.977 51 Q CA 1.331 56.408 55.803 -1.210 0.000 0.934 51 Q CB -0.620 27.419 28.738 -1.165 0.000 0.988 51 Q HN 0.468 nan 8.270 nan 0.000 0.521 52 A N 0.872 123.489 122.820 -0.338 0.000 2.030 52 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 52 A C 0.595 178.111 177.584 -0.114 0.000 1.164 52 A CA 0.036 51.964 52.037 -0.182 0.000 0.697 52 A CB 0.048 18.984 19.000 -0.106 0.000 0.827 52 A HN 0.241 nan 8.150 nan 0.000 0.457 53 K N 0.993 121.353 120.400 -0.066 0.000 2.278 53 K HA 0.386 4.706 4.320 -0.000 0.000 0.289 53 K C 1.121 177.729 176.600 0.013 0.000 1.080 53 K CA 0.192 56.511 56.287 0.054 0.000 0.934 53 K CB 0.855 33.504 32.500 0.249 0.000 1.093 53 K HN 0.284 nan 8.250 nan 0.000 0.459 54 A N 4.614 127.436 122.820 0.003 0.000 1.985 54 A HA -0.315 4.005 4.320 -0.000 0.000 0.223 54 A C 1.776 179.401 177.584 0.069 0.000 1.189 54 A CA 1.986 54.031 52.037 0.013 0.000 0.658 54 A CB -0.411 18.630 19.000 0.068 0.000 0.820 54 A HN 0.889 nan 8.150 nan 0.000 0.464 55 E N -1.320 118.972 120.200 0.153 0.000 2.114 55 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 55 E C 1.669 178.427 176.600 0.265 0.000 1.008 55 E CA 1.371 57.915 56.400 0.240 0.000 0.810 55 E CB -0.586 29.302 29.700 0.312 0.000 0.739 55 E HN 0.716 nan 8.360 nan 0.000 0.456 56 F N 0.806 120.707 119.950 -0.081 0.000 2.135 56 F HA -0.317 4.210 4.527 -0.000 0.000 0.300 56 F C 1.660 177.352 175.800 -0.179 0.000 1.074 56 F CA 1.721 59.377 58.000 -0.575 0.000 1.262 56 F CB -0.147 38.264 39.000 -0.981 0.000 1.013 56 F HN 0.048 nan 8.300 nan 0.000 0.489 57 Y N -1.171 119.270 120.300 0.236 0.000 2.466 57 Y HA -0.010 4.540 4.550 -0.000 0.000 0.272 57 Y C 2.111 178.068 175.900 0.095 0.000 1.169 57 Y CA -0.054 58.155 58.100 0.181 0.000 1.285 57 Y CB 0.037 38.587 38.460 0.150 0.000 1.078 57 Y HN 0.166 nan 8.280 nan 0.000 0.523 58 S N -1.455 114.373 115.700 0.213 0.000 2.979 58 S HA 0.064 4.534 4.470 -0.000 0.000 0.243 58 S C 0.304 174.959 174.600 0.092 0.000 1.036 58 S CA -0.486 57.797 58.200 0.138 0.000 0.846 58 S CB -0.237 63.037 63.200 0.122 0.000 0.806 58 S HN 0.157 nan 8.310 nan 0.000 0.568 59 E N 2.003 122.262 120.200 0.098 0.000 2.452 59 E HA 0.222 4.572 4.350 -0.000 0.000 0.261 59 E C -0.779 175.834 176.600 0.022 0.000 0.987 59 E CA -0.202 56.241 56.400 0.072 0.000 0.926 59 E CB 0.712 30.489 29.700 0.128 0.000 0.934 59 E HN 0.118 nan 8.360 nan 0.000 0.452 60 V N 4.874 124.789 119.914 0.002 0.000 2.557 60 V HA -0.061 4.059 4.120 -0.000 0.000 0.301 60 V C 0.508 176.567 176.094 -0.058 0.000 1.026 60 V CA 0.643 62.922 62.300 -0.034 0.000 1.137 60 V CB -0.088 31.716 31.823 -0.032 0.000 0.917 60 V HN 0.439 nan 8.190 nan 0.000 0.484 61 L N 4.855 125.998 121.223 -0.133 0.000 2.416 61 L HA 0.680 5.020 4.340 -0.000 0.000 0.263 61 L C 0.303 177.078 176.870 -0.158 0.000 1.065 61 L CA -0.662 54.076 54.840 -0.170 0.000 0.798 61 L CB 1.606 43.441 42.059 -0.374 0.000 1.267 61 L HN 0.664 nan 8.230 nan 0.000 0.467 62 T N -1.021 113.448 114.554 -0.141 0.000 2.841 62 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 62 T C -0.605 174.000 174.700 -0.158 0.000 0.991 62 T CA -0.446 61.575 62.100 -0.132 0.000 0.966 62 T CB 1.450 70.271 68.868 -0.077 0.000 0.962 62 T HN 0.272 nan 8.240 nan 0.000 0.438 63 I N 2.677 123.134 120.570 -0.188 0.000 2.404 63 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 63 I C -0.544 175.510 176.117 -0.106 0.000 0.992 63 I CA -1.243 59.950 61.300 -0.179 0.000 1.149 63 I CB 2.095 39.930 38.000 -0.275 0.000 1.315 63 I HN 0.441 nan 8.210 nan 0.000 0.446 64 V N 7.101 126.972 119.914 -0.072 0.000 2.347 64 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 64 V C -0.146 175.925 176.094 -0.037 0.000 1.021 64 V CA -0.710 61.561 62.300 -0.048 0.000 0.847 64 V CB 1.416 33.218 31.823 -0.035 0.000 0.990 64 V HN 0.505 nan 8.190 nan 0.000 0.444 65 V N 2.597 122.492 119.914 -0.031 0.000 2.376 65 V HA 0.598 4.718 4.120 -0.000 0.000 0.287 65 V C -0.064 176.021 176.094 -0.015 0.000 1.015 65 V CA -0.623 61.665 62.300 -0.020 0.000 0.834 65 V CB 0.850 32.664 31.823 -0.014 0.000 1.001 65 V HN 1.087 nan 8.190 nan 0.000 0.428 66 D N 3.047 123.440 120.400 -0.012 0.000 2.802 66 D HA -0.058 4.582 4.640 -0.000 0.000 0.229 66 D C 0.750 177.043 176.300 -0.011 0.000 1.203 66 D CA 1.356 55.350 54.000 -0.010 0.000 0.712 66 D CB -1.792 39.005 40.800 -0.006 0.000 0.973 66 D HN 2.342 nan 8.370 nan 0.000 0.407 67 G N 0.752 109.544 108.800 -0.014 0.000 2.247 67 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 67 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 67 G C 0.333 175.223 174.900 -0.016 0.000 0.852 67 G CA 0.643 45.734 45.100 -0.015 0.000 1.281 67 G HN 0.966 nan 8.290 nan 0.000 0.378 68 K N 0.858 121.246 120.400 -0.021 0.000 3.066 68 K HA 0.106 4.426 4.320 -0.000 0.000 0.168 68 K C 0.505 177.086 176.600 -0.030 0.000 1.076 68 K CA -0.248 56.026 56.287 -0.021 0.000 1.082 68 K CB 0.036 32.526 32.500 -0.016 0.000 0.700 68 K HN 0.586 nan 8.250 nan 0.000 0.403 69 E N 1.574 121.752 120.200 -0.036 0.000 1.268 69 E HA -0.235 4.115 4.350 -0.000 0.000 0.362 69 E C 0.689 177.257 176.600 -0.053 0.000 0.598 69 E CA 0.557 56.928 56.400 -0.047 0.000 1.365 69 E CB 0.192 29.867 29.700 -0.041 0.000 0.354 69 E HN 0.373 nan 8.360 nan 0.000 0.382 70 I N 1.695 122.220 120.570 -0.075 0.000 3.172 70 I HA -0.023 4.147 4.170 -0.000 0.000 0.278 70 I C 0.713 176.775 176.117 -0.091 0.000 1.174 70 I CA 0.207 61.460 61.300 -0.079 0.000 1.445 70 I CB -0.151 37.794 38.000 -0.091 0.000 1.175 70 I HN 0.627 nan 8.210 nan 0.000 0.447 71 K N 1.873 122.199 120.400 -0.122 0.000 6.451 71 K HA -0.121 4.199 4.320 -0.000 0.000 0.695 71 K C -0.618 175.909 176.600 -0.121 0.000 1.739 71 K CA 0.347 56.565 56.287 -0.115 0.000 1.661 71 K CB -0.439 32.017 32.500 -0.073 0.000 1.886 71 K HN 0.258 nan 8.250 nan 0.000 0.334 72 V N -0.462 119.350 119.914 -0.171 0.000 3.149 72 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 72 V C -0.672 175.362 176.094 -0.101 0.000 1.353 72 V CA -0.776 61.443 62.300 -0.136 0.000 1.040 72 V CB 2.066 33.780 31.823 -0.181 0.000 1.136 72 V HN 0.504 nan 8.190 nan 0.000 0.477 73 K N 0.082 120.471 120.400 -0.018 0.000 2.482 73 K HA 0.817 5.137 4.320 -0.000 0.000 0.257 73 K C -0.871 175.854 176.600 0.208 0.000 0.969 73 K CA -0.280 56.031 56.287 0.039 0.000 0.842 73 K CB 2.226 34.746 32.500 0.033 0.000 1.359 73 K HN 1.153 nan 8.250 nan 0.000 0.441 74 A N 1.789 124.765 122.820 0.260 0.000 2.438 74 A HA 0.016 4.336 4.320 -0.000 0.000 0.280 74 A C 0.768 178.415 177.584 0.106 0.000 1.160 74 A CA 0.132 52.372 52.037 0.338 0.000 0.821 74 A CB 0.523 19.838 19.000 0.526 0.000 1.101 74 A HN 0.728 nan 8.150 nan 0.000 0.515 75 Q N 1.395 121.202 119.800 0.012 0.000 2.212 75 Q HA 0.059 4.399 4.340 -0.000 0.000 0.199 75 Q C -0.057 175.913 176.000 -0.050 0.000 0.950 75 Q CA 1.801 57.590 55.803 -0.024 0.000 0.863 75 Q CB 0.329 29.038 28.738 -0.047 0.000 0.944 75 Q HN 0.838 nan 8.270 nan 0.000 0.465 76 D N -2.186 118.149 120.400 -0.108 0.000 2.912 76 D HA 0.255 4.895 4.640 -0.000 0.000 0.263 76 D C -2.069 174.144 176.300 -0.146 0.000 1.152 76 D CA -0.218 53.714 54.000 -0.113 0.000 0.728 76 D CB 0.976 41.761 40.800 -0.024 0.000 1.337 76 D HN -0.090 nan 8.370 nan 0.000 0.435 77 V N 1.769 121.602 119.914 -0.135 0.000 2.777 77 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 77 V C -1.582 174.463 176.094 -0.080 0.000 1.112 77 V CA -0.352 61.868 62.300 -0.132 0.000 0.917 77 V CB 1.889 33.613 31.823 -0.166 0.000 1.018 77 V HN 0.514 nan 8.190 nan 0.000 0.426 78 Q N 6.104 125.880 119.800 -0.041 0.000 2.340 78 Q HA 0.544 4.884 4.340 -0.000 0.000 0.259 78 Q C -0.531 175.431 176.000 -0.063 0.000 0.964 78 Q CA -0.479 55.305 55.803 -0.032 0.000 0.900 78 Q CB 1.911 30.653 28.738 0.007 0.000 1.228 78 Q HN 0.648 nan 8.270 nan 0.000 0.449 79 R N 0.871 121.336 120.500 -0.059 0.000 2.532 79 R HA 0.230 4.570 4.340 -0.000 0.000 0.272 79 R C 0.020 176.309 176.300 -0.019 0.000 1.032 79 R CA -0.875 55.198 56.100 -0.046 0.000 1.089 79 R CB 0.589 30.870 30.300 -0.031 0.000 1.098 79 R HN 0.572 nan 8.270 nan 0.000 0.526 80 H N 1.883 120.884 119.070 -0.116 0.000 2.994 80 H HA -0.044 4.512 4.556 -0.000 0.000 0.374 80 H C -1.605 173.660 175.328 -0.106 0.000 1.305 80 H CA -0.324 55.637 56.048 -0.145 0.000 1.431 80 H CB 0.619 30.254 29.762 -0.212 0.000 1.399 80 H HN 0.319 nan 8.280 nan 0.000 0.609 81 P HA 0.052 nan 4.420 nan 0.000 0.239 81 P C -0.571 176.709 177.300 -0.034 0.000 1.188 81 P CA 1.142 64.073 63.100 -0.282 0.000 0.794 81 P CB 0.318 31.904 31.700 -0.191 0.000 0.937 82 Y N -4.144 116.091 120.300 -0.107 0.000 2.772 82 Y HA 0.433 4.983 4.550 -0.000 0.000 0.287 82 Y C 0.012 176.070 175.900 0.264 0.000 0.985 82 Y CA -0.813 57.351 58.100 0.107 0.000 1.207 82 Y CB -0.058 38.426 38.460 0.040 0.000 1.425 82 Y HN -0.354 nan 8.280 nan 0.000 0.587 83 K N 2.845 123.423 120.400 0.296 0.000 2.098 83 K HA 0.406 4.726 4.320 -0.000 0.000 0.258 83 K C -2.684 173.907 176.600 -0.015 0.000 0.973 83 K CA -2.068 54.192 56.287 -0.045 0.000 0.898 83 K CB 0.835 33.021 32.500 -0.523 0.000 1.057 83 K HN -0.178 nan 8.250 nan 0.000 0.447 84 P HA 0.019 nan 4.420 nan 0.000 0.225 84 P C -1.445 175.860 177.300 0.007 0.000 1.768 84 P CA 0.045 63.145 63.100 0.000 0.000 0.943 84 P CB -0.279 31.423 31.700 0.003 0.000 1.936 85 K N -0.132 120.265 120.400 -0.004 0.000 2.439 85 K HA 0.673 4.993 4.320 -0.000 0.000 0.260 85 K C -1.049 175.569 176.600 0.030 0.000 1.032 85 K CA -1.189 55.147 56.287 0.082 0.000 0.882 85 K CB 1.426 33.883 32.500 -0.072 0.000 1.420 85 K HN -0.097 nan 8.250 nan 0.000 0.455 86 L N 1.451 122.719 121.223 0.075 0.000 2.334 86 L HA 0.300 4.639 4.340 -0.000 0.000 0.276 86 L C 0.716 177.380 176.870 -0.343 0.000 1.014 86 L CA -0.518 54.175 54.840 -0.245 0.000 0.815 86 L CB 1.897 43.610 42.059 -0.577 0.000 1.268 86 L HN 0.687 nan 8.230 nan 0.000 0.428 87 Q N 0.858 120.501 119.800 -0.263 0.000 2.391 87 Q HA 0.183 4.523 4.340 -0.000 0.000 0.243 87 Q C -0.348 175.652 176.000 0.000 0.000 0.874 87 Q CA 0.312 56.051 55.803 -0.106 0.000 0.950 87 Q CB 1.396 30.118 28.738 -0.027 0.000 1.103 87 Q HN 0.650 nan 8.270 nan 0.000 0.544 88 H N -1.382 117.558 119.070 -0.218 0.000 3.005 88 H HA 0.480 5.036 4.556 -0.000 0.000 0.311 88 H C -1.853 173.397 175.328 -0.129 0.000 1.366 88 H CA -0.482 55.528 56.048 -0.064 0.000 1.210 88 H CB 0.891 30.643 29.762 -0.017 0.000 1.894 88 H HN -0.068 nan 8.280 nan 0.000 0.520 89 I N 3.073 123.226 120.570 -0.695 0.000 2.586 89 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 89 I C -1.041 174.637 176.117 -0.732 0.000 1.147 89 I CA -0.757 60.200 61.300 -0.573 0.000 1.047 89 I CB 1.922 39.572 38.000 -0.584 0.000 1.244 89 I HN 0.590 nan 8.210 nan 0.000 0.429 90 D N 5.541 125.712 120.400 -0.381 0.000 2.341 90 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 90 D C -0.979 175.025 176.300 -0.492 0.000 1.106 90 D CA 0.761 54.643 54.000 -0.196 0.000 0.905 90 D CB 0.965 41.843 40.800 0.130 0.000 1.202 90 D HN 0.147 nan 8.370 nan 0.000 0.426 91 F N 0.355 120.182 119.950 -0.204 0.000 2.551 91 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 91 F C -0.278 175.230 175.800 -0.486 0.000 1.089 91 F CA -1.194 56.663 58.000 -0.238 0.000 0.915 91 F CB 1.735 40.656 39.000 -0.132 0.000 1.186 91 F HN -0.066 nan 8.300 nan 0.000 0.456 92 V N 3.411 123.259 119.914 -0.110 0.000 2.328 92 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 92 V C 0.121 176.162 176.094 -0.088 0.000 1.021 92 V CA -0.825 61.349 62.300 -0.211 0.000 0.838 92 V CB 1.233 32.984 31.823 -0.121 0.000 0.999 92 V HN 0.614 nan 8.190 nan 0.000 0.447 93 R N 3.763 124.213 120.500 -0.084 0.000 2.488 93 R HA 0.375 4.715 4.340 -0.000 0.000 0.317 93 R C 0.124 176.409 176.300 -0.025 0.000 0.941 93 R CA 1.111 57.187 56.100 -0.041 0.000 1.076 93 R CB -0.080 30.214 30.300 -0.009 0.000 0.917 93 R HN 0.985 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.803 122.820 -0.028 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 94 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486