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 2vlt_1_B DATA FIRST_RESID 12 DATA SEQUENCE AEVISVHSLE QWTMQIEEAN TAKKLVVIDF TASWCGPCRI MAPVFADLAK DATA SEQUENCE KFPNAVFLKV DVDELKPIAE QFSVEAMPTF LFMKEGDVKD RVVGAIKEEL DATA SEQUENCE TAKVGLHAAA Q 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.537 177.584 -0.078 0.000 1.274 12 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 12 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 13 E N 0.893 121.064 120.200 -0.047 0.000 2.277 13 E HA 0.519 4.879 4.350 0.017 0.000 0.266 13 E C -0.507 176.083 176.600 -0.016 0.000 0.901 13 E CA -0.842 55.534 56.400 -0.041 0.000 0.782 13 E CB 2.348 32.043 29.700 -0.008 0.000 1.228 13 E HN 0.475 nan 8.360 nan 0.000 0.424 14 V N 2.618 122.529 119.914 -0.005 0.000 2.585 14 V HA 0.083 4.213 4.120 0.017 0.000 0.296 14 V C 0.454 176.603 176.094 0.093 0.000 1.035 14 V CA 0.293 62.651 62.300 0.096 0.000 1.084 14 V CB -0.010 31.919 31.823 0.177 0.000 0.953 14 V HN 0.432 nan 8.190 nan 0.000 0.483 15 I N 4.107 124.738 120.570 0.101 0.000 2.328 15 I HA 0.271 4.452 4.170 0.017 0.000 0.287 15 I C 0.337 176.474 176.117 0.034 0.000 1.012 15 I CA -0.017 61.319 61.300 0.059 0.000 1.195 15 I CB 1.385 39.410 38.000 0.041 0.000 1.350 15 I HN 0.485 nan 8.210 nan 0.000 0.464 16 S N 5.323 121.023 115.700 -0.000 0.000 2.474 16 S HA 0.327 4.808 4.470 0.017 0.000 0.276 16 S C -0.004 174.422 174.600 -0.290 0.000 1.227 16 S CA -0.496 57.620 58.200 -0.140 0.000 1.050 16 S CB 1.087 64.239 63.200 -0.080 0.000 0.939 16 S HN 0.315 nan 8.310 nan 0.000 0.490 17 V N 5.438 125.157 119.914 -0.325 0.000 2.370 17 V HA 0.300 4.430 4.120 0.017 0.000 0.279 17 V C 0.367 176.261 176.094 -0.334 0.000 1.029 17 V CA -0.447 61.744 62.300 -0.183 0.000 0.870 17 V CB 0.993 32.853 31.823 0.062 0.000 0.984 17 V HN 0.918 nan 8.190 nan 0.000 0.451 18 H N 2.275 121.386 119.070 0.069 0.000 3.058 18 H HA 0.299 4.865 4.556 0.018 0.000 0.266 18 H C 0.581 175.939 175.328 0.051 0.000 1.135 18 H CA 0.408 56.484 56.048 0.047 0.000 1.174 18 H CB 1.252 31.036 29.762 0.035 0.000 1.581 18 H HN 0.693 nan 8.280 nan 0.000 0.553 19 S N -0.584 115.206 115.700 0.150 0.000 2.638 19 S HA 0.330 4.811 4.470 0.017 0.000 0.274 19 S C 0.808 175.490 174.600 0.137 0.000 1.157 19 S CA -0.809 57.463 58.200 0.120 0.000 0.826 19 S CB 1.403 64.668 63.200 0.108 0.000 1.139 19 S HN 0.019 nan 8.310 nan 0.000 0.474 20 L N 0.760 122.052 121.223 0.114 0.000 2.141 20 L HA 0.009 4.360 4.340 0.017 0.000 0.209 20 L C 2.825 179.814 176.870 0.199 0.000 1.094 20 L CA 1.587 56.519 54.840 0.155 0.000 0.763 20 L CB -0.415 41.698 42.059 0.090 0.000 0.908 20 L HN 0.910 nan 8.230 nan 0.000 0.437 21 E N 0.073 120.353 120.200 0.133 0.000 2.072 21 E HA -0.244 4.116 4.350 0.017 0.000 0.191 21 E C 2.153 178.817 176.600 0.106 0.000 0.985 21 E CA 1.107 57.571 56.400 0.107 0.000 0.801 21 E CB 0.116 29.860 29.700 0.073 0.000 0.750 21 E HN 0.542 nan 8.360 nan 0.000 0.452 22 Q N -0.006 119.867 119.800 0.121 0.000 2.050 22 Q HA -0.174 4.176 4.340 0.017 0.000 0.202 22 Q C 1.951 178.023 176.000 0.119 0.000 0.980 22 Q CA 1.562 57.426 55.803 0.102 0.000 0.840 22 Q CB -0.420 28.382 28.738 0.107 0.000 0.898 22 Q HN 0.513 nan 8.270 nan 0.000 0.424 23 W N 1.437 122.739 121.300 0.003 0.000 2.317 23 W HA -0.253 4.415 4.660 0.014 0.000 0.318 23 W C 1.578 178.106 176.519 0.015 0.000 1.227 23 W CA 1.997 59.344 57.345 0.004 0.000 1.269 23 W CB -0.465 29.005 29.460 0.018 0.000 1.155 23 W HN 0.117 nan 8.180 nan 0.000 0.484 24 T N 1.968 116.570 114.554 0.079 0.000 2.652 24 T HA -0.278 4.082 4.350 0.017 0.000 0.267 24 T C 1.993 176.620 174.700 -0.123 0.000 1.039 24 T CA 2.440 64.514 62.100 -0.043 0.000 1.153 24 T CB -0.646 68.274 68.868 0.086 0.000 0.863 24 T HN 0.159 nan 8.240 nan 0.000 0.428 25 M N 0.799 120.366 119.600 -0.055 0.000 2.082 25 M HA -0.179 4.311 4.480 0.017 0.000 0.258 25 M C 2.643 178.875 176.300 -0.113 0.000 1.069 25 M CA 1.577 56.841 55.300 -0.061 0.000 1.102 25 M CB -0.407 32.181 32.600 -0.018 0.000 1.336 25 M HN 0.156 nan 8.290 nan 0.000 0.404 26 Q N -0.102 119.602 119.800 -0.159 0.000 2.119 26 Q HA -0.063 4.287 4.340 0.017 0.000 0.201 26 Q C 2.073 177.911 176.000 -0.270 0.000 0.972 26 Q CA 1.186 56.877 55.803 -0.187 0.000 0.847 26 Q CB -0.272 28.358 28.738 -0.179 0.000 0.903 26 Q HN 0.522 nan 8.270 nan 0.000 0.433 27 I N 1.432 121.741 120.570 -0.435 0.000 2.233 27 I HA -0.226 3.954 4.170 0.017 0.000 0.243 27 I C 2.407 178.383 176.117 -0.235 0.000 1.093 27 I CA 1.400 62.434 61.300 -0.445 0.000 1.380 27 I CB -1.285 36.302 38.000 -0.689 0.000 1.067 27 I HN 0.389 nan 8.210 nan 0.000 0.413 28 E N 1.031 121.122 120.200 -0.181 0.000 2.150 28 E HA -0.217 4.143 4.350 0.017 0.000 0.193 28 E C 1.831 178.382 176.600 -0.081 0.000 0.985 28 E CA 0.981 57.320 56.400 -0.101 0.000 0.814 28 E CB -0.428 29.233 29.700 -0.066 0.000 0.752 28 E HN 0.498 nan 8.360 nan 0.000 0.466 29 E N 0.857 121.004 120.200 -0.089 0.000 2.058 29 E HA -0.212 4.148 4.350 0.017 0.000 0.194 29 E C 2.139 178.701 176.600 -0.062 0.000 0.997 29 E CA 1.317 57.678 56.400 -0.065 0.000 0.801 29 E CB -0.134 29.528 29.700 -0.063 0.000 0.746 29 E HN 0.440 nan 8.360 nan 0.000 0.450 30 A N 1.371 124.139 122.820 -0.088 0.000 1.898 30 A HA -0.175 4.155 4.320 0.017 0.000 0.216 30 A C 1.796 179.344 177.584 -0.060 0.000 1.181 30 A CA 1.415 53.406 52.037 -0.077 0.000 0.620 30 A CB -0.372 18.560 19.000 -0.113 0.000 0.819 30 A HN 0.170 nan 8.150 nan 0.000 0.442 31 N N -0.204 118.456 118.700 -0.066 0.000 2.270 31 N HA -0.071 4.679 4.740 0.017 0.000 0.181 31 N C 1.683 177.176 175.510 -0.028 0.000 1.016 31 N CA 1.711 54.735 53.050 -0.043 0.000 0.870 31 N CB -0.857 37.605 38.487 -0.041 0.000 0.979 31 N HN 0.469 nan 8.380 nan 0.000 0.431 32 T N 1.120 115.656 114.554 -0.031 0.000 2.595 32 T HA -0.098 4.262 4.350 0.017 0.000 0.264 32 T C 1.790 176.481 174.700 -0.016 0.000 1.058 32 T CA 1.689 63.776 62.100 -0.021 0.000 1.166 32 T CB -0.582 68.273 68.868 -0.022 0.000 0.863 32 T HN 0.338 nan 8.240 nan 0.000 0.415 33 A N 0.803 123.612 122.820 -0.018 0.000 2.259 33 A HA -0.013 4.318 4.320 0.017 0.000 0.212 33 A C 1.159 178.739 177.584 -0.007 0.000 1.178 33 A CA 1.026 53.057 52.037 -0.011 0.000 0.734 33 A CB -0.838 18.155 19.000 -0.012 0.000 0.774 33 A HN 0.647 nan 8.150 nan 0.000 0.481 34 K N -1.290 119.104 120.400 -0.010 0.000 3.013 34 K HA -0.227 4.104 4.320 0.017 0.000 0.275 34 K C -0.240 176.358 176.600 -0.004 0.000 1.086 34 K CA 1.611 57.895 56.287 -0.006 0.000 0.814 34 K CB -1.214 31.287 32.500 0.001 0.000 1.212 34 K HN 0.873 nan 8.250 nan 0.000 0.468 35 K N 0.761 121.156 120.400 -0.010 0.000 2.118 35 K HA 0.310 4.640 4.320 0.017 0.000 0.264 35 K C 0.254 176.841 176.600 -0.023 0.000 1.000 35 K CA -1.036 55.249 56.287 -0.004 0.000 0.929 35 K CB 1.151 33.657 32.500 0.009 0.000 1.021 35 K HN -0.015 nan 8.250 nan 0.000 0.463 36 L N 1.759 122.974 121.223 -0.013 0.000 2.525 36 L HA -0.008 4.343 4.340 0.017 0.000 0.278 36 L C -0.907 175.898 176.870 -0.107 0.000 1.218 36 L CA 0.314 55.131 54.840 -0.038 0.000 0.878 36 L CB 0.660 42.717 42.059 -0.004 0.000 1.127 36 L HN 0.415 nan 8.230 nan 0.000 0.492 37 V N 5.886 125.714 119.914 -0.143 0.000 2.417 37 V HA 0.461 4.591 4.120 0.017 0.000 0.291 37 V C -0.410 175.492 176.094 -0.320 0.000 1.024 37 V CA -0.702 61.466 62.300 -0.219 0.000 0.861 37 V CB 1.731 33.444 31.823 -0.183 0.000 0.985 37 V HN 0.553 nan 8.190 nan 0.000 0.436 38 V N 6.234 125.835 119.914 -0.522 0.000 2.417 38 V HA 0.559 4.689 4.120 0.017 0.000 0.291 38 V C -0.445 175.498 176.094 -0.253 0.000 1.024 38 V CA -0.490 61.431 62.300 -0.632 0.000 0.861 38 V CB 1.496 32.677 31.823 -1.069 0.000 0.985 38 V HN 0.693 nan 8.190 nan 0.000 0.436 39 I N 3.548 123.982 120.570 -0.227 0.000 2.378 39 I HA 0.413 4.594 4.170 0.017 0.000 0.291 39 I C -0.298 175.592 176.117 -0.378 0.000 0.992 39 I CA -0.237 60.921 61.300 -0.237 0.000 1.154 39 I CB 1.687 39.482 38.000 -0.341 0.000 1.315 39 I HN 0.536 nan 8.210 nan 0.000 0.448 40 D N 6.426 126.481 120.400 -0.575 0.000 2.396 40 D HA 0.252 4.902 4.640 0.017 0.000 0.225 40 D C -1.033 174.840 176.300 -0.711 0.000 1.121 40 D CA -0.229 53.243 54.000 -0.879 0.000 0.853 40 D CB 0.296 40.295 40.800 -1.335 0.000 1.043 40 D HN 0.137 nan 8.370 nan 0.000 0.500 41 F N 2.619 122.247 119.950 -0.536 0.000 2.424 41 F HA 0.326 4.863 4.527 0.016 0.000 0.356 41 F C 1.209 176.762 175.800 -0.412 0.000 1.110 41 F CA -0.083 57.693 58.000 -0.374 0.000 1.161 41 F CB 1.672 40.499 39.000 -0.289 0.000 1.115 41 F HN 0.128 nan 8.300 nan 0.000 0.507 42 T N 2.223 116.663 114.554 -0.189 0.000 2.864 42 T HA 0.887 5.247 4.350 0.017 0.000 0.289 42 T C -1.544 172.982 174.700 -0.289 0.000 1.082 42 T CA -0.693 61.241 62.100 -0.276 0.000 1.009 42 T CB 1.493 70.200 68.868 -0.268 0.000 1.234 42 T HN 0.687 nan 8.240 nan 0.000 0.526 43 A N 0.817 123.364 122.820 -0.453 0.000 2.459 43 A HA 0.578 4.909 4.320 0.017 0.000 0.296 43 A C 1.095 178.300 177.584 -0.630 0.000 1.039 43 A CA 0.148 51.791 52.037 -0.658 0.000 0.698 43 A CB 1.077 19.297 19.000 -1.298 0.000 1.261 43 A HN 1.160 nan 8.150 nan 0.000 0.405 44 S N 1.900 117.391 115.700 -0.348 0.000 2.389 44 S HA -0.229 4.252 4.470 0.017 0.000 0.231 44 S C 1.451 175.994 174.600 -0.095 0.000 1.052 44 S CA 2.093 60.208 58.200 -0.142 0.000 1.053 44 S CB -0.740 62.475 63.200 0.025 0.000 0.886 44 S HN 1.263 nan 8.310 nan 0.000 0.456 45 W N 0.668 121.971 121.300 0.005 0.000 3.180 45 W HA 0.420 5.093 4.660 0.023 0.000 0.254 45 W C 0.777 177.299 176.519 0.004 0.000 1.318 45 W CA -0.576 56.772 57.345 0.005 0.000 1.608 45 W CB -1.454 28.007 29.460 0.002 0.000 1.124 45 W HN 0.378 nan 8.180 nan 0.000 0.694 46 C N 3.673 122.759 119.300 -0.357 0.000 2.256 46 C HA 0.594 5.064 4.460 0.017 0.000 0.333 46 C C 2.141 177.063 174.990 -0.113 0.000 1.183 46 C CA 0.379 59.205 59.018 -0.320 0.000 1.692 46 C CB -0.218 27.044 27.740 -0.798 0.000 2.274 46 C HN 0.471 nan 8.230 nan 0.000 0.509 47 G N 6.675 115.481 108.800 0.010 0.000 2.514 47 G HA2 -0.150 3.820 3.960 0.017 0.000 0.217 47 G HA3 -0.150 3.820 3.960 0.017 0.000 0.217 47 G C -0.601 174.302 174.900 0.005 0.000 1.198 47 G CA 1.297 46.409 45.100 0.020 0.000 0.780 47 G HN 0.644 nan 8.290 nan 0.000 0.565 48 P HA -0.045 nan 4.420 nan 0.000 0.218 48 P C 1.831 179.134 177.300 0.005 0.000 1.148 48 P CA 1.025 64.136 63.100 0.020 0.000 0.822 48 P CB -0.158 31.559 31.700 0.027 0.000 0.784 49 C N -1.114 118.146 119.300 -0.066 0.000 2.446 49 C HA -0.060 4.410 4.460 0.017 0.000 0.277 49 C C 2.656 177.624 174.990 -0.037 0.000 1.275 49 C CA 0.580 59.541 59.018 -0.096 0.000 1.727 49 C CB -1.530 26.077 27.740 -0.222 0.000 2.010 49 C HN 0.252 nan 8.230 nan 0.000 0.486 50 R N 0.581 121.060 120.500 -0.034 0.000 2.073 50 R HA -0.103 4.247 4.340 0.017 0.000 0.234 50 R C 2.064 178.382 176.300 0.029 0.000 1.134 50 R CA 1.327 57.426 56.100 -0.001 0.000 0.952 50 R CB -0.333 29.968 30.300 0.001 0.000 0.850 50 R HN 0.387 nan 8.270 nan 0.000 0.433 51 I N 0.570 121.161 120.570 0.035 0.000 2.208 51 I HA -0.268 3.912 4.170 0.017 0.000 0.245 51 I C 2.164 178.326 176.117 0.074 0.000 1.097 51 I CA 1.593 62.923 61.300 0.050 0.000 1.363 51 I CB -0.730 37.300 38.000 0.050 0.000 1.051 51 I HN 0.224 nan 8.210 nan 0.000 0.413 52 M N -0.099 119.564 119.600 0.105 0.000 2.419 52 M HA 0.042 4.532 4.480 0.017 0.000 0.264 52 M C 2.422 178.837 176.300 0.192 0.000 1.082 52 M CA 0.934 56.337 55.300 0.172 0.000 1.119 52 M CB -1.364 31.433 32.600 0.329 0.000 1.398 52 M HN 0.213 nan 8.290 nan 0.000 0.453 53 A N 1.928 124.831 122.820 0.139 0.000 1.884 53 A HA -0.155 4.175 4.320 0.017 0.000 0.219 53 A C -0.241 177.441 177.584 0.164 0.000 1.197 53 A CA 1.995 54.123 52.037 0.151 0.000 0.637 53 A CB -2.153 16.896 19.000 0.081 0.000 0.827 53 A HN 0.364 nan 8.150 nan 0.000 0.450 54 P HA 0.001 nan 4.420 nan 0.000 0.225 54 P C 1.542 178.880 177.300 0.062 0.000 1.156 54 P CA 1.012 64.154 63.100 0.070 0.000 0.787 54 P CB -0.162 31.564 31.700 0.043 0.000 0.802 55 V N -0.213 119.752 119.914 0.084 0.000 2.261 55 V HA -0.230 3.900 4.120 0.017 0.000 0.246 55 V C 2.391 178.529 176.094 0.074 0.000 1.047 55 V CA 1.746 64.083 62.300 0.062 0.000 1.015 55 V CB -1.507 30.349 31.823 0.056 0.000 0.642 55 V HN -0.047 nan 8.190 nan 0.000 0.446 56 F N 1.415 121.354 119.950 -0.018 0.000 2.095 56 F HA -0.223 4.313 4.527 0.014 0.000 0.298 56 F C 2.338 178.106 175.800 -0.054 0.000 1.104 56 F CA 1.507 59.514 58.000 0.012 0.000 1.232 56 F CB -0.721 38.375 39.000 0.160 0.000 0.987 56 F HN 0.076 nan 8.300 nan 0.000 0.475 57 A N -0.138 122.696 122.820 0.023 0.000 1.908 57 A HA -0.278 4.052 4.320 0.017 0.000 0.218 57 A C 2.235 179.695 177.584 -0.206 0.000 1.181 57 A CA 1.976 53.948 52.037 -0.107 0.000 0.627 57 A CB -1.316 17.682 19.000 -0.004 0.000 0.818 57 A HN 0.613 nan 8.150 nan 0.000 0.445 58 D N 0.107 120.426 120.400 -0.136 0.000 2.104 58 D HA -0.178 4.472 4.640 0.017 0.000 0.194 58 D C 1.910 178.082 176.300 -0.214 0.000 0.994 58 D CA 1.579 55.497 54.000 -0.136 0.000 0.830 58 D CB -0.221 40.539 40.800 -0.066 0.000 0.959 58 D HN 0.459 nan 8.370 nan 0.000 0.452 59 L N 0.777 121.840 121.223 -0.267 0.000 2.083 59 L HA -0.119 4.231 4.340 0.017 0.000 0.209 59 L C 2.973 179.380 176.870 -0.770 0.000 1.083 59 L CA 1.063 55.722 54.840 -0.301 0.000 0.752 59 L CB -0.425 41.527 42.059 -0.178 0.000 0.899 59 L HN 0.084 nan 8.230 nan 0.000 0.433 60 A N 0.015 122.038 122.820 -1.328 0.000 1.978 60 A HA -0.235 4.096 4.320 0.017 0.000 0.220 60 A C 2.307 179.557 177.584 -0.557 0.000 1.170 60 A CA 1.740 52.919 52.037 -1.430 0.000 0.636 60 A CB -0.299 18.127 19.000 -0.957 0.000 0.810 60 A HN 0.361 nan 8.150 nan 0.000 0.448 61 K N -0.575 119.598 120.400 -0.378 0.000 2.167 61 K HA -0.001 4.330 4.320 0.017 0.000 0.203 61 K C 1.783 178.248 176.600 -0.226 0.000 1.052 61 K CA 1.182 57.331 56.287 -0.230 0.000 0.956 61 K CB -0.048 32.344 32.500 -0.179 0.000 0.735 61 K HN 0.368 nan 8.250 nan 0.000 0.451 62 K N -0.266 119.972 120.400 -0.269 0.000 2.418 62 K HA 0.027 4.357 4.320 0.017 0.000 0.195 62 K C -0.090 176.080 176.600 -0.718 0.000 1.035 62 K CA 0.612 56.649 56.287 -0.417 0.000 1.003 62 K CB 0.318 32.592 32.500 -0.377 0.000 0.793 62 K HN 0.006 nan 8.250 nan 0.000 0.494 63 F N 0.043 119.918 119.950 -0.126 0.000 2.564 63 F HA 0.254 4.765 4.527 -0.026 0.000 0.329 63 F C -2.167 173.657 175.800 0.041 0.000 1.458 63 F CA -2.030 55.973 58.000 0.005 0.000 1.117 63 F CB 1.508 40.600 39.000 0.153 0.000 1.383 63 F HN -0.135 nan 8.300 nan 0.000 0.571 64 P HA -0.126 nan 4.420 nan 0.000 0.228 64 P C 1.084 178.451 177.300 0.112 0.000 1.151 64 P CA 0.973 64.112 63.100 0.064 0.000 0.770 64 P CB 0.071 31.768 31.700 -0.005 0.000 0.786 65 N N -0.409 118.380 118.700 0.149 0.000 2.515 65 N HA 0.063 4.813 4.740 0.017 0.000 0.191 65 N C 0.139 175.737 175.510 0.147 0.000 1.182 65 N CA 0.166 53.295 53.050 0.131 0.000 0.879 65 N CB -0.119 38.444 38.487 0.127 0.000 0.984 65 N HN -0.027 nan 8.380 nan 0.000 0.453 66 A N -0.088 122.859 122.820 0.212 0.000 2.449 66 A HA 0.582 4.913 4.320 0.017 0.000 0.302 66 A C -0.948 176.753 177.584 0.195 0.000 1.048 66 A CA -0.675 51.455 52.037 0.155 0.000 0.708 66 A CB 1.926 21.006 19.000 0.133 0.000 1.274 66 A HN -0.021 nan 8.150 nan 0.000 0.410 67 V N 1.937 121.860 119.914 0.016 0.000 2.432 67 V HA 0.415 4.545 4.120 0.017 0.000 0.275 67 V C -1.045 174.996 176.094 -0.089 0.000 1.043 67 V CA 0.155 62.471 62.300 0.027 0.000 0.925 67 V CB 0.499 32.298 31.823 -0.040 0.000 0.985 67 V HN 0.651 nan 8.190 nan 0.000 0.466 68 F N 5.686 125.597 119.950 -0.065 0.000 2.382 68 F HA 0.591 5.132 4.527 0.024 0.000 0.361 68 F C 0.004 175.840 175.800 0.060 0.000 1.109 68 F CA -0.399 57.562 58.000 -0.066 0.000 1.031 68 F CB 1.253 40.063 39.000 -0.318 0.000 1.234 68 F HN 0.207 nan 8.300 nan 0.000 0.445 69 L N 3.198 124.549 121.223 0.212 0.000 2.334 69 L HA 0.593 4.944 4.340 0.017 0.000 0.272 69 L C -0.441 176.505 176.870 0.126 0.000 1.020 69 L CA -1.102 53.818 54.840 0.132 0.000 0.812 69 L CB 2.181 44.259 42.059 0.032 0.000 1.264 69 L HN 0.411 nan 8.230 nan 0.000 0.439 70 K N 1.269 121.682 120.400 0.020 0.000 2.292 70 K HA 0.649 4.979 4.320 0.017 0.000 0.257 70 K C -1.582 174.881 176.600 -0.228 0.000 0.940 70 K CA -0.485 55.721 56.287 -0.134 0.000 0.811 70 K CB 1.948 34.414 32.500 -0.056 0.000 1.120 70 K HN 0.336 nan 8.250 nan 0.000 0.428 71 V N 3.859 123.549 119.914 -0.374 0.000 2.444 71 V HA 0.170 4.301 4.120 0.017 0.000 0.294 71 V C -0.651 175.317 176.094 -0.210 0.000 1.022 71 V CA -0.951 61.150 62.300 -0.332 0.000 0.850 71 V CB 1.608 33.107 31.823 -0.541 0.000 0.992 71 V HN 0.848 nan 8.190 nan 0.000 0.426 72 D N 3.227 123.558 120.400 -0.115 0.000 2.343 72 D HA 0.085 4.736 4.640 0.017 0.000 0.255 72 D C 1.226 177.533 176.300 0.012 0.000 1.187 72 D CA -0.025 53.946 54.000 -0.049 0.000 0.875 72 D CB 2.127 42.924 40.800 -0.005 0.000 1.136 72 D HN 0.495 nan 8.370 nan 0.000 0.469 73 V N 1.691 121.630 119.914 0.042 0.000 2.759 73 V HA -0.148 3.982 4.120 0.017 0.000 0.256 73 V C 1.260 177.395 176.094 0.068 0.000 1.080 73 V CA 1.251 63.599 62.300 0.081 0.000 1.101 73 V CB -0.144 31.720 31.823 0.069 0.000 0.698 73 V HN 0.351 nan 8.190 nan 0.000 0.477 74 D N 0.338 120.789 120.400 0.085 0.000 2.162 74 D HA -0.082 4.568 4.640 0.017 0.000 0.203 74 D C 2.128 178.467 176.300 0.066 0.000 0.967 74 D CA 1.620 55.681 54.000 0.103 0.000 0.840 74 D CB 0.082 40.981 40.800 0.164 0.000 0.972 74 D HN 0.722 nan 8.370 nan 0.000 0.482 75 E N -0.026 120.209 120.200 0.057 0.000 2.076 75 E HA -0.003 4.358 4.350 0.017 0.000 0.190 75 E C 0.504 177.121 176.600 0.028 0.000 0.979 75 E CA 0.465 56.897 56.400 0.053 0.000 0.807 75 E CB 0.269 30.018 29.700 0.082 0.000 0.761 75 E HN 0.128 nan 8.360 nan 0.000 0.454 76 L N 1.666 122.892 121.223 0.005 0.000 2.709 76 L HA 0.259 4.609 4.340 0.017 0.000 0.236 76 L C 0.900 177.741 176.870 -0.049 0.000 1.266 76 L CA -0.336 54.482 54.840 -0.037 0.000 0.987 76 L CB 0.809 42.815 42.059 -0.088 0.000 1.306 76 L HN 0.010 nan 8.230 nan 0.000 0.467 77 K N 0.970 121.351 120.400 -0.032 0.000 2.044 77 K HA -0.158 4.172 4.320 0.017 0.000 0.210 77 K C -0.621 175.931 176.600 -0.080 0.000 1.049 77 K CA 1.506 57.770 56.287 -0.038 0.000 0.927 77 K CB -0.693 31.793 32.500 -0.023 0.000 0.713 77 K HN 0.344 nan 8.250 nan 0.000 0.443 78 P HA -0.154 nan 4.420 nan 0.000 0.219 78 P C 1.093 178.268 177.300 -0.207 0.000 1.146 78 P CA 1.043 64.063 63.100 -0.133 0.000 0.808 78 P CB 0.030 31.661 31.700 -0.115 0.000 0.779 79 I N -0.582 119.840 120.570 -0.246 0.000 2.333 79 I HA -0.074 4.106 4.170 0.017 0.000 0.246 79 I C 2.255 178.287 176.117 -0.142 0.000 1.106 79 I CA 1.101 62.198 61.300 -0.339 0.000 1.411 79 I CB -1.995 35.624 38.000 -0.634 0.000 1.082 79 I HN -0.100 nan 8.210 nan 0.000 0.420 80 A N 0.732 123.503 122.820 -0.081 0.000 1.908 80 A HA -0.217 4.113 4.320 0.017 0.000 0.218 80 A C 2.260 179.697 177.584 -0.246 0.000 1.181 80 A CA 1.715 53.601 52.037 -0.252 0.000 0.627 80 A CB -0.648 18.276 19.000 -0.126 0.000 0.818 80 A HN 0.465 nan 8.150 nan 0.000 0.445 81 E N -0.466 119.626 120.200 -0.179 0.000 2.106 81 E HA -0.242 4.118 4.350 0.017 0.000 0.192 81 E C 2.321 178.803 176.600 -0.197 0.000 0.984 81 E CA 1.296 57.602 56.400 -0.157 0.000 0.806 81 E CB -0.210 29.418 29.700 -0.120 0.000 0.750 81 E HN 0.912 nan 8.360 nan 0.000 0.458 82 Q N 0.259 119.881 119.800 -0.296 0.000 2.170 82 Q HA -0.166 4.184 4.340 0.017 0.000 0.203 82 Q C 1.234 176.973 176.000 -0.436 0.000 0.976 82 Q CA 1.436 56.992 55.803 -0.412 0.000 0.858 82 Q CB -0.211 28.183 28.738 -0.574 0.000 0.907 82 Q HN 0.332 nan 8.270 nan 0.000 0.433 83 F N 0.899 120.744 119.950 -0.174 0.000 2.693 83 F HA 0.291 4.831 4.527 0.022 0.000 0.303 83 F C 0.232 175.906 175.800 -0.211 0.000 1.097 83 F CA -0.224 57.665 58.000 -0.186 0.000 1.330 83 F CB 0.614 39.457 39.000 -0.263 0.000 1.067 83 F HN -0.134 nan 8.300 nan 0.000 0.565 84 S N 0.721 116.376 115.700 -0.076 0.000 3.628 84 S HA -0.144 4.337 4.470 0.017 0.000 0.373 84 S C -0.132 174.397 174.600 -0.117 0.000 0.968 84 S CA -0.077 58.073 58.200 -0.083 0.000 1.215 84 S CB -1.834 61.340 63.200 -0.044 0.000 0.912 84 S HN 0.099 nan 8.310 nan 0.000 0.495 85 V N 2.076 121.865 119.914 -0.207 0.000 2.334 85 V HA 0.271 4.402 4.120 0.017 0.000 0.267 85 V C 0.953 176.957 176.094 -0.151 0.000 1.040 85 V CA -0.082 62.060 62.300 -0.263 0.000 0.866 85 V CB 1.260 32.739 31.823 -0.574 0.000 1.019 85 V HN 0.455 nan 8.190 nan 0.000 0.468 86 E N 3.174 123.324 120.200 -0.084 0.000 2.714 86 E HA 0.410 4.770 4.350 0.017 0.000 0.219 86 E C 0.208 176.813 176.600 0.009 0.000 0.979 86 E CA 0.118 56.502 56.400 -0.025 0.000 1.092 86 E CB 1.825 31.513 29.700 -0.019 0.000 1.049 86 E HN 0.669 nan 8.360 nan 0.000 0.487 87 A N 1.061 123.869 122.820 -0.019 0.000 2.398 87 A HA 0.787 5.118 4.320 0.017 0.000 0.301 87 A C -0.788 176.766 177.584 -0.050 0.000 1.041 87 A CA -0.550 51.485 52.037 -0.003 0.000 0.711 87 A CB 1.080 20.078 19.000 -0.004 0.000 1.240 87 A HN 0.038 nan 8.150 nan 0.000 0.420 88 M N 2.951 122.517 119.600 -0.056 0.000 2.550 88 M HA 0.531 5.022 4.480 0.017 0.000 0.292 88 M C -2.654 173.563 176.300 -0.140 0.000 1.221 88 M CA -1.716 53.492 55.300 -0.153 0.000 0.873 88 M CB 2.374 34.836 32.600 -0.230 0.000 1.727 88 M HN 0.458 nan 8.290 nan 0.000 0.459 89 P HA 0.199 nan 4.420 nan 0.000 0.271 89 P C -0.972 176.067 177.300 -0.434 0.000 1.216 89 P CA -0.147 62.707 63.100 -0.410 0.000 0.776 89 P CB 0.448 31.825 31.700 -0.538 0.000 0.881 90 T N 3.466 117.744 114.554 -0.461 0.000 2.779 90 T HA 0.469 4.830 4.350 0.017 0.000 0.280 90 T C -0.487 173.924 174.700 -0.482 0.000 0.987 90 T CA -0.061 61.853 62.100 -0.309 0.000 0.966 90 T CB 0.005 68.785 68.868 -0.146 0.000 0.933 90 T HN 0.101 nan 8.240 nan 0.000 0.442 91 F N 3.512 123.473 119.950 0.019 0.000 2.361 91 F HA 0.535 5.091 4.527 0.048 0.000 0.364 91 F C -0.016 175.765 175.800 -0.032 0.000 1.117 91 F CA -1.026 56.934 58.000 -0.067 0.000 1.071 91 F CB 0.786 39.766 39.000 -0.033 0.000 1.188 91 F HN 0.272 nan 8.300 nan 0.000 0.464 92 L N 4.147 125.367 121.223 -0.005 0.000 2.322 92 L HA 0.654 5.004 4.340 0.017 0.000 0.279 92 L C -1.375 175.372 176.870 -0.205 0.000 1.036 92 L CA -0.323 54.507 54.840 -0.017 0.000 0.807 92 L CB 0.769 42.789 42.059 -0.065 0.000 1.226 92 L HN 0.328 nan 8.230 nan 0.000 0.433 93 F N 5.313 125.192 119.950 -0.118 0.000 2.467 93 F HA 0.642 5.172 4.527 0.005 0.000 0.336 93 F C 0.006 175.693 175.800 -0.189 0.000 1.123 93 F CA -0.425 57.468 58.000 -0.178 0.000 0.964 93 F CB 1.674 40.507 39.000 -0.279 0.000 1.136 93 F HN 0.248 nan 8.300 nan 0.000 0.447 94 M N 3.527 123.115 119.600 -0.020 0.000 2.386 94 M HA 0.408 4.898 4.480 0.017 0.000 0.293 94 M C -1.357 174.928 176.300 -0.025 0.000 1.120 94 M CA -0.716 54.572 55.300 -0.019 0.000 0.909 94 M CB 2.986 35.583 32.600 -0.005 0.000 1.661 94 M HN 0.592 nan 8.290 nan 0.000 0.452 95 K N 2.197 122.591 120.400 -0.010 0.000 2.535 95 K HA 0.298 4.628 4.320 0.017 0.000 0.250 95 K C -0.860 175.742 176.600 0.003 0.000 0.948 95 K CA -0.190 56.090 56.287 -0.011 0.000 0.796 95 K CB 1.351 33.847 32.500 -0.007 0.000 1.216 95 K HN 0.731 nan 8.250 nan 0.000 0.432 96 E N 2.320 122.519 120.200 -0.001 0.000 2.269 96 E HA -0.299 4.061 4.350 0.017 0.000 0.223 96 E C 0.511 177.125 176.600 0.024 0.000 1.244 96 E CA 0.744 57.148 56.400 0.006 0.000 0.713 96 E CB -1.440 28.265 29.700 0.008 0.000 1.178 96 E HN 1.135 nan 8.360 nan 0.000 0.370 97 G N -0.219 108.605 108.800 0.039 0.000 2.234 97 G HA2 -0.298 3.672 3.960 0.017 0.000 0.260 97 G HA3 -0.298 3.672 3.960 0.017 0.000 0.260 97 G C -0.106 174.851 174.900 0.095 0.000 0.987 97 G CA 0.361 45.507 45.100 0.076 0.000 0.625 97 G HN 0.377 nan 8.290 nan 0.000 0.532 98 D N 0.580 121.019 120.400 0.065 0.000 2.225 98 D HA 0.499 5.149 4.640 0.017 0.000 0.248 98 D C 0.549 176.885 176.300 0.060 0.000 1.096 98 D CA -0.330 53.708 54.000 0.064 0.000 0.863 98 D CB 1.912 42.734 40.800 0.037 0.000 1.156 98 D HN 0.117 nan 8.370 nan 0.000 0.450 99 V N 4.307 124.268 119.914 0.080 0.000 2.446 99 V HA -0.017 4.113 4.120 0.017 0.000 0.276 99 V C 1.551 177.644 176.094 -0.003 0.000 1.030 99 V CA 0.090 62.418 62.300 0.047 0.000 1.033 99 V CB 0.771 32.642 31.823 0.080 0.000 0.993 99 V HN 0.373 nan 8.190 nan 0.000 0.477 100 K N 2.333 122.699 120.400 -0.057 0.000 2.262 100 K HA 0.217 4.547 4.320 0.017 0.000 0.200 100 K C 0.325 176.799 176.600 -0.210 0.000 1.049 100 K CA 0.486 56.671 56.287 -0.171 0.000 0.979 100 K CB 0.134 32.422 32.500 -0.355 0.000 0.773 100 K HN 0.788 nan 8.250 nan 0.000 0.474 101 D N -1.190 119.141 120.400 -0.115 0.000 2.972 101 D HA 0.197 4.847 4.640 0.017 0.000 0.294 101 D C -1.568 174.814 176.300 0.137 0.000 1.211 101 D CA -0.497 53.457 54.000 -0.076 0.000 0.732 101 D CB 1.094 41.686 40.800 -0.347 0.000 1.257 101 D HN -0.085 nan 8.370 nan 0.000 0.435 102 R N 0.816 121.417 120.500 0.169 0.000 2.561 102 R HA 0.578 4.929 4.340 0.017 0.000 0.266 102 R C -1.893 174.559 176.300 0.253 0.000 1.091 102 R CA -0.615 55.635 56.100 0.250 0.000 0.927 102 R CB 1.463 31.832 30.300 0.115 0.000 1.240 102 R HN 0.156 nan 8.270 nan 0.000 0.449 103 V N 4.183 124.318 119.914 0.368 0.000 2.495 103 V HA 0.495 4.626 4.120 0.017 0.000 0.298 103 V C -0.437 175.830 176.094 0.289 0.000 1.031 103 V CA -0.768 61.729 62.300 0.328 0.000 0.871 103 V CB 1.842 33.921 31.823 0.426 0.000 0.988 103 V HN 0.469 nan 8.190 nan 0.000 0.432 104 V N 3.997 124.023 119.914 0.185 0.000 2.384 104 V HA 0.956 5.087 4.120 0.017 0.000 0.287 104 V C 0.538 176.709 176.094 0.128 0.000 1.020 104 V CA 0.430 62.800 62.300 0.116 0.000 0.850 104 V CB 0.783 32.640 31.823 0.058 0.000 0.987 104 V HN 1.375 nan 8.190 nan 0.000 0.436 105 G N 4.048 112.921 108.800 0.123 0.000 2.612 105 G HA2 0.284 4.255 3.960 0.017 0.000 0.686 105 G HA3 0.284 4.255 3.960 0.017 0.000 0.686 105 G C -0.060 174.969 174.900 0.214 0.000 1.274 105 G CA -0.328 44.846 45.100 0.123 0.000 0.849 105 G HN 1.594 nan 8.290 nan 0.000 0.595 106 A N 0.272 123.188 122.820 0.161 0.000 3.051 106 A HA 0.569 4.899 4.320 0.017 0.000 0.257 106 A C 0.780 178.433 177.584 0.115 0.000 1.785 106 A CA 0.102 52.240 52.037 0.168 0.000 1.420 106 A CB -0.942 18.128 19.000 0.117 0.000 1.063 106 A HN 0.960 nan 8.150 nan 0.000 0.630 107 I N 1.091 121.732 120.570 0.118 0.000 2.377 107 I HA 0.112 4.293 4.170 0.017 0.000 0.282 107 I C 0.881 177.020 176.117 0.037 0.000 1.091 107 I CA -0.391 60.953 61.300 0.073 0.000 1.207 107 I CB 0.793 38.840 38.000 0.079 0.000 1.429 107 I HN 0.455 nan 8.210 nan 0.000 0.491 108 K N 2.855 123.269 120.400 0.023 0.000 2.074 108 K HA -0.215 4.116 4.320 0.017 0.000 0.209 108 K C 1.431 178.030 176.600 -0.001 0.000 1.048 108 K CA 1.660 57.944 56.287 -0.004 0.000 0.926 108 K CB 0.057 32.564 32.500 0.011 0.000 0.713 108 K HN 0.476 nan 8.250 nan 0.000 0.444 109 E N 0.848 121.056 120.200 0.012 0.000 2.051 109 E HA -0.196 4.165 4.350 0.017 0.000 0.192 109 E C 1.988 178.595 176.600 0.011 0.000 0.991 109 E CA 1.214 57.622 56.400 0.013 0.000 0.799 109 E CB 0.005 29.713 29.700 0.014 0.000 0.748 109 E HN 0.322 nan 8.360 nan 0.000 0.449 110 E N 0.202 120.413 120.200 0.018 0.000 2.072 110 E HA -0.197 4.163 4.350 0.017 0.000 0.191 110 E C 2.011 178.630 176.600 0.032 0.000 0.985 110 E CA 0.654 57.068 56.400 0.024 0.000 0.801 110 E CB -0.036 29.690 29.700 0.043 0.000 0.750 110 E HN 0.138 nan 8.360 nan 0.000 0.452 111 L N 1.185 122.422 121.223 0.023 0.000 1.990 111 L HA -0.203 4.148 4.340 0.017 0.000 0.213 111 L C 2.311 179.214 176.870 0.054 0.000 1.072 111 L CA 2.446 57.293 54.840 0.011 0.000 0.755 111 L CB -1.102 40.823 42.059 -0.222 0.000 0.889 111 L HN 0.138 nan 8.230 nan 0.000 0.432 112 T N -0.026 114.540 114.554 0.020 0.000 2.720 112 T HA -0.181 4.180 4.350 0.017 0.000 0.268 112 T C 1.906 176.614 174.700 0.013 0.000 1.037 112 T CA 1.451 63.573 62.100 0.037 0.000 1.144 112 T CB -0.677 68.216 68.868 0.043 0.000 0.864 112 T HN 0.541 nan 8.240 nan 0.000 0.444 113 A N 1.713 124.529 122.820 -0.007 0.000 1.902 113 A HA -0.134 4.196 4.320 0.017 0.000 0.217 113 A C 2.298 179.813 177.584 -0.115 0.000 1.181 113 A CA 1.570 53.579 52.037 -0.047 0.000 0.623 113 A CB -0.404 18.568 19.000 -0.047 0.000 0.818 113 A HN 0.450 nan 8.150 nan 0.000 0.443 114 K N -0.657 119.679 120.400 -0.107 0.000 2.062 114 K HA 0.007 4.338 4.320 0.017 0.000 0.205 114 K C 1.892 178.369 176.600 -0.206 0.000 1.051 114 K CA 1.132 57.269 56.287 -0.250 0.000 0.941 114 K CB -0.308 32.019 32.500 -0.288 0.000 0.719 114 K HN 0.273 nan 8.250 nan 0.000 0.440 115 V N 1.134 121.073 119.914 0.041 0.000 2.332 115 V HA -0.216 3.914 4.120 0.017 0.000 0.248 115 V C 2.360 178.201 176.094 -0.421 0.000 1.055 115 V CA 2.245 64.547 62.300 0.004 0.000 1.038 115 V CB -0.938 30.869 31.823 -0.027 0.000 0.651 115 V HN 0.516 nan 8.190 nan 0.000 0.450 116 G N -0.394 108.194 108.800 -0.353 0.000 2.446 116 G HA2 -0.294 3.676 3.960 0.017 0.000 0.217 116 G HA3 -0.294 3.676 3.960 0.017 0.000 0.217 116 G C 1.593 176.389 174.900 -0.173 0.000 1.168 116 G CA 1.298 46.269 45.100 -0.216 0.000 0.771 116 G HN 0.444 nan 8.290 nan 0.000 0.551 117 L N -0.208 120.852 121.223 -0.272 0.000 1.994 117 L HA -0.052 4.298 4.340 0.017 0.000 0.208 117 L C 2.704 179.371 176.870 -0.337 0.000 1.071 117 L CA 1.889 56.511 54.840 -0.362 0.000 0.745 117 L CB -0.393 41.307 42.059 -0.598 0.000 0.892 117 L HN 0.273 nan 8.230 nan 0.000 0.431 118 H N -1.182 117.793 119.070 -0.158 0.000 2.482 118 H HA 0.242 4.808 4.556 0.016 0.000 0.286 118 H C 1.863 177.162 175.328 -0.048 0.000 1.017 118 H CA 0.912 56.895 56.048 -0.108 0.000 1.322 118 H CB -0.099 29.578 29.762 -0.142 0.000 1.426 118 H HN 0.455 nan 8.280 nan 0.000 0.546 119 A N 0.888 123.707 122.820 -0.000 0.000 2.307 119 A HA 0.412 4.742 4.320 0.017 0.000 0.218 119 A C 1.259 178.930 177.584 0.144 0.000 1.228 119 A CA 0.243 52.304 52.037 0.041 0.000 0.857 119 A CB -0.288 18.640 19.000 -0.120 0.000 0.897 119 A HN 0.279 nan 8.150 nan 0.000 0.495 120 A N 0.430 123.301 122.820 0.085 0.000 2.477 120 A HA 0.564 4.895 4.320 0.017 0.000 0.246 120 A C 0.903 178.536 177.584 0.082 0.000 1.078 120 A CA 0.170 52.266 52.037 0.098 0.000 0.770 120 A CB -0.225 18.800 19.000 0.041 0.000 1.011 120 A HN 1.367 nan 8.150 nan 0.000 0.494 121 A N 1.126 123.994 122.820 0.080 0.000 2.555 121 A HA 0.535 4.865 4.320 0.017 0.000 0.233 121 A C 0.586 178.195 177.584 0.042 0.000 1.060 121 A CA 1.251 53.324 52.037 0.059 0.000 0.759 121 A CB -0.240 18.789 19.000 0.050 0.000 0.995 121 A HN 2.437 nan 8.150 nan 0.000 0.506 122 Q N 0.000 119.822 119.800 0.037 0.000 2.315 122 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 122 Q CA 0.000 nan 55.803 nan 0.000 1.022 122 Q CB 0.000 nan 28.738 nan 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481