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 2spc_1_A DATA FIRST_RESID 0 DATA SEQUENCE QNLDLQLYMR DCELAESWMS AREAFLNADD DANAGGNVEA LIKKHEDFDK DATA SEQUENCE AINGHEQKIA ALQTVADQLI AQNHYASNLV DEKRKQVLER WRHLKEGLIE DATA SEQUENCE KRSRLGD 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 176.012 176.000 0.021 0.000 1.003 0 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 0 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 1 N N 1.785 120.496 118.700 0.019 0.000 2.293 1 N HA -0.042 4.700 4.740 0.003 0.000 0.253 1 N C 0.854 176.376 175.510 0.021 0.000 1.248 1 N CA 0.763 53.823 53.050 0.016 0.000 0.845 1 N CB 0.520 39.013 38.487 0.011 0.000 1.073 1 N HN 0.309 nan 8.380 nan 0.000 0.464 2 L N 1.835 123.068 121.223 0.018 0.000 2.191 2 L HA -0.223 4.119 4.340 0.003 0.000 0.212 2 L C 2.052 178.940 176.870 0.030 0.000 1.103 2 L CA 0.983 55.836 54.840 0.021 0.000 0.769 2 L CB -0.403 41.665 42.059 0.015 0.000 0.908 2 L HN 0.615 nan 8.230 nan 0.000 0.438 3 D N 0.535 120.949 120.400 0.025 0.000 2.117 3 D HA -0.238 4.404 4.640 0.003 0.000 0.198 3 D C 2.155 178.489 176.300 0.057 0.000 0.982 3 D CA 1.167 55.184 54.000 0.030 0.000 0.828 3 D CB -0.561 40.244 40.800 0.008 0.000 0.967 3 D HN 0.300 nan 8.370 nan 0.000 0.464 4 L N 0.207 121.457 121.223 0.046 0.000 2.083 4 L HA -0.143 4.199 4.340 0.003 0.000 0.209 4 L C 2.358 179.314 176.870 0.142 0.000 1.083 4 L CA 1.596 56.482 54.840 0.076 0.000 0.752 4 L CB -0.612 41.471 42.059 0.040 0.000 0.899 4 L HN -0.046 nan 8.230 nan 0.000 0.433 5 Q N -0.732 119.120 119.800 0.086 0.000 2.084 5 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 5 Q C 2.278 178.319 176.000 0.069 0.000 0.978 5 Q CA 1.745 57.590 55.803 0.070 0.000 0.844 5 Q CB -0.413 28.349 28.738 0.041 0.000 0.898 5 Q HN 0.511 nan 8.270 nan 0.000 0.426 6 L N 0.137 121.404 121.223 0.073 0.000 2.017 6 L HA -0.222 4.120 4.340 0.003 0.000 0.208 6 L C 2.316 179.233 176.870 0.078 0.000 1.073 6 L CA 1.771 56.647 54.840 0.059 0.000 0.745 6 L CB -0.760 41.331 42.059 0.053 0.000 0.894 6 L HN 0.205 nan 8.230 nan 0.000 0.432 7 Y N -1.006 119.292 120.300 -0.003 0.000 2.165 7 Y HA -0.306 4.246 4.550 0.004 0.000 0.286 7 Y C 2.337 178.238 175.900 0.002 0.000 1.155 7 Y CA 2.106 60.206 58.100 -0.001 0.000 1.164 7 Y CB -0.174 38.284 38.460 -0.003 0.000 0.978 7 Y HN 0.159 nan 8.280 nan 0.000 0.513 8 M N 0.245 119.828 119.600 -0.027 0.000 2.117 8 M HA -0.198 4.284 4.480 0.003 0.000 0.262 8 M C 2.379 178.591 176.300 -0.146 0.000 1.065 8 M CA 1.688 56.913 55.300 -0.125 0.000 1.114 8 M CB -1.225 31.391 32.600 0.026 0.000 1.361 8 M HN 0.337 nan 8.290 nan 0.000 0.408 9 R N 0.464 120.919 120.500 -0.074 0.000 2.080 9 R HA -0.192 4.150 4.340 0.003 0.000 0.236 9 R C 1.649 177.898 176.300 -0.086 0.000 1.137 9 R CA 2.017 58.083 56.100 -0.057 0.000 0.943 9 R CB -0.204 30.080 30.300 -0.027 0.000 0.846 9 R HN 0.285 nan 8.270 nan 0.000 0.431 10 D N -0.032 120.304 120.400 -0.106 0.000 2.123 10 D HA -0.171 4.471 4.640 0.003 0.000 0.196 10 D C 1.971 178.181 176.300 -0.150 0.000 0.992 10 D CA 1.260 55.194 54.000 -0.109 0.000 0.833 10 D CB -0.485 40.266 40.800 -0.082 0.000 0.954 10 D HN 0.328 nan 8.370 nan 0.000 0.455 11 C N 0.573 119.706 119.300 -0.278 0.000 2.432 11 C HA -0.080 4.382 4.460 0.003 0.000 0.277 11 C C 2.624 177.538 174.990 -0.127 0.000 1.249 11 C CA 0.376 59.239 59.018 -0.258 0.000 1.725 11 C CB -0.818 26.681 27.740 -0.401 0.000 2.028 11 C HN 0.407 nan 8.230 nan 0.000 0.477 12 E N 0.562 120.697 120.200 -0.108 0.000 2.077 12 E HA -0.178 4.174 4.350 0.003 0.000 0.193 12 E C 2.064 178.653 176.600 -0.020 0.000 0.989 12 E CA 1.067 57.435 56.400 -0.053 0.000 0.800 12 E CB -0.177 29.498 29.700 -0.042 0.000 0.746 12 E HN 0.598 nan 8.360 nan 0.000 0.452 13 L N 0.222 121.432 121.223 -0.022 0.000 2.046 13 L HA -0.198 4.144 4.340 0.003 0.000 0.208 13 L C 2.534 179.439 176.870 0.059 0.000 1.077 13 L CA 1.061 55.904 54.840 0.005 0.000 0.747 13 L CB -0.446 41.598 42.059 -0.024 0.000 0.896 13 L HN 0.175 nan 8.230 nan 0.000 0.432 14 A N -0.229 122.618 122.820 0.045 0.000 1.933 14 A HA -0.217 4.105 4.320 0.003 0.000 0.218 14 A C 2.161 179.807 177.584 0.104 0.000 1.175 14 A CA 1.620 53.724 52.037 0.111 0.000 0.628 14 A CB -0.413 18.627 19.000 0.066 0.000 0.814 14 A HN 0.448 nan 8.150 nan 0.000 0.444 15 E N -0.646 119.574 120.200 0.034 0.000 2.077 15 E HA -0.144 4.208 4.350 0.003 0.000 0.193 15 E C 2.287 178.905 176.600 0.030 0.000 0.989 15 E CA 1.204 57.609 56.400 0.008 0.000 0.800 15 E CB -0.170 29.522 29.700 -0.014 0.000 0.746 15 E HN 0.596 nan 8.360 nan 0.000 0.452 16 S N 0.269 116.008 115.700 0.066 0.000 2.368 16 S HA -0.169 4.302 4.470 0.003 0.000 0.224 16 S C 1.590 176.292 174.600 0.170 0.000 1.029 16 S CA 0.877 59.128 58.200 0.086 0.000 0.988 16 S CB -0.353 62.895 63.200 0.080 0.000 0.838 16 S HN 0.570 nan 8.310 nan 0.000 0.462 17 W N 1.197 122.491 121.300 -0.009 0.000 2.363 17 W HA -0.170 4.492 4.660 0.003 0.000 0.296 17 W C 1.976 178.500 176.519 0.007 0.000 1.212 17 W CA 1.069 58.427 57.345 0.021 0.000 1.260 17 W CB -0.210 29.287 29.460 0.062 0.000 1.131 17 W HN 0.370 nan 8.180 nan 0.000 0.530 18 M N 0.318 119.871 119.600 -0.078 0.000 2.117 18 M HA -0.224 4.258 4.480 0.003 0.000 0.262 18 M C 2.180 178.335 176.300 -0.242 0.000 1.065 18 M CA 1.893 56.992 55.300 -0.334 0.000 1.114 18 M CB -0.731 31.698 32.600 -0.284 0.000 1.361 18 M HN -0.179 nan 8.290 nan 0.000 0.408 19 S N 0.628 116.263 115.700 -0.108 0.000 2.382 19 S HA -0.088 4.384 4.470 0.003 0.000 0.228 19 S C 2.102 176.662 174.600 -0.066 0.000 1.027 19 S CA 1.283 59.441 58.200 -0.070 0.000 0.991 19 S CB -0.353 62.835 63.200 -0.020 0.000 0.823 19 S HN 0.562 nan 8.310 nan 0.000 0.469 20 A N 1.726 124.512 122.820 -0.057 0.000 1.877 20 A HA -0.118 4.204 4.320 0.003 0.000 0.216 20 A C 2.080 179.589 177.584 -0.125 0.000 1.186 20 A CA 1.827 53.840 52.037 -0.040 0.000 0.620 20 A CB -0.547 18.476 19.000 0.038 0.000 0.822 20 A HN 0.349 nan 8.150 nan 0.000 0.443 21 R N 0.175 120.491 120.500 -0.307 0.000 2.096 21 R HA -0.103 4.239 4.340 0.003 0.000 0.235 21 R C 2.002 178.240 176.300 -0.103 0.000 1.127 21 R CA 1.754 57.681 56.100 -0.289 0.000 0.968 21 R CB -0.338 29.693 30.300 -0.447 0.000 0.861 21 R HN 0.615 nan 8.270 nan 0.000 0.440 22 E N -0.306 119.821 120.200 -0.120 0.000 2.110 22 E HA -0.167 4.184 4.350 0.003 0.000 0.193 22 E C 1.850 178.436 176.600 -0.024 0.000 0.988 22 E CA 1.288 57.647 56.400 -0.069 0.000 0.804 22 E CB -0.198 29.458 29.700 -0.074 0.000 0.745 22 E HN 0.461 nan 8.360 nan 0.000 0.458 23 A N 1.105 123.921 122.820 -0.007 0.000 1.898 23 A HA -0.156 4.166 4.320 0.003 0.000 0.216 23 A C 2.013 179.616 177.584 0.032 0.000 1.181 23 A CA 1.012 53.056 52.037 0.011 0.000 0.620 23 A CB -0.782 18.233 19.000 0.025 0.000 0.819 23 A HN 0.300 nan 8.150 nan 0.000 0.442 24 F N 0.678 120.576 119.950 -0.087 0.000 2.095 24 F HA -0.182 4.347 4.527 0.004 0.000 0.298 24 F C 1.833 177.595 175.800 -0.063 0.000 1.104 24 F CA 1.848 59.798 58.000 -0.083 0.000 1.232 24 F CB -0.293 38.626 39.000 -0.136 0.000 0.987 24 F HN 0.143 nan 8.300 nan 0.000 0.475 25 L N 0.284 121.449 121.223 -0.097 0.000 2.083 25 L HA -0.257 4.085 4.340 0.003 0.000 0.209 25 L C 2.223 178.995 176.870 -0.162 0.000 1.083 25 L CA 1.760 56.509 54.840 -0.151 0.000 0.752 25 L CB -0.818 41.233 42.059 -0.014 0.000 0.899 25 L HN 0.281 nan 8.230 nan 0.000 0.433 26 N N -0.082 118.549 118.700 -0.114 0.000 2.171 26 N HA -0.130 4.612 4.740 0.003 0.000 0.184 26 N C 1.813 177.255 175.510 -0.112 0.000 1.021 26 N CA 1.338 54.336 53.050 -0.087 0.000 0.854 26 N CB -0.030 38.428 38.487 -0.050 0.000 0.994 26 N HN 0.250 nan 8.380 nan 0.000 0.426 27 A N 0.183 122.917 122.820 -0.143 0.000 1.902 27 A HA -0.160 4.162 4.320 0.003 0.000 0.217 27 A C 1.998 179.476 177.584 -0.176 0.000 1.181 27 A CA 1.911 53.868 52.037 -0.133 0.000 0.623 27 A CB -0.971 17.959 19.000 -0.117 0.000 0.818 27 A HN 0.382 nan 8.150 nan 0.000 0.443 28 D N 0.265 120.477 120.400 -0.314 0.000 2.116 28 D HA -0.199 4.443 4.640 0.003 0.000 0.193 28 D C 1.649 177.864 176.300 -0.142 0.000 0.998 28 D CA 1.724 55.547 54.000 -0.295 0.000 0.836 28 D CB -0.258 40.276 40.800 -0.444 0.000 0.951 28 D HN 0.612 nan 8.370 nan 0.000 0.449 29 D N 0.022 120.352 120.400 -0.116 0.000 2.309 29 D HA -0.151 4.491 4.640 0.003 0.000 0.212 29 D C 0.837 177.104 176.300 -0.056 0.000 0.968 29 D CA 0.923 54.883 54.000 -0.067 0.000 0.882 29 D CB -0.337 40.433 40.800 -0.048 0.000 0.918 29 D HN 0.251 nan 8.370 nan 0.000 0.503 30 D N 0.066 120.428 120.400 -0.064 0.000 2.323 30 D HA 0.123 4.764 4.640 0.003 0.000 0.209 30 D C 1.455 177.732 176.300 -0.039 0.000 0.973 30 D CA 1.165 55.138 54.000 -0.045 0.000 0.874 30 D CB 0.452 41.228 40.800 -0.040 0.000 0.930 30 D HN 0.472 nan 8.370 nan 0.000 0.521 31 A N -0.773 122.019 122.820 -0.048 0.000 1.690 31 A HA 0.131 4.453 4.320 0.003 0.000 0.213 31 A C 0.642 178.205 177.584 -0.035 0.000 1.785 31 A CA 0.257 52.273 52.037 -0.035 0.000 1.230 31 A CB 0.756 19.740 19.000 -0.027 0.000 1.175 31 A HN 0.009 nan 8.150 nan 0.000 0.468 32 N N -1.441 117.230 118.700 -0.049 0.000 2.443 32 N HA -0.177 4.565 4.740 0.003 0.000 0.174 32 N C 0.834 176.339 175.510 -0.009 0.000 0.877 32 N CA 0.967 53.994 53.050 -0.038 0.000 0.929 32 N CB -1.372 37.092 38.487 -0.039 0.000 1.007 32 N HN 1.072 nan 8.380 nan 0.000 0.610 33 A N -0.183 122.636 122.820 -0.002 0.000 3.975 33 A HA 0.699 5.020 4.320 0.003 0.000 0.169 33 A C 0.632 178.219 177.584 0.006 0.000 1.707 33 A CA 1.349 53.395 52.037 0.015 0.000 1.474 33 A CB -0.443 18.568 19.000 0.018 0.000 1.327 33 A HN 1.419 nan 8.150 nan 0.000 0.500 34 G N -3.074 105.728 108.800 0.003 0.000 2.717 34 G HA2 0.472 4.434 3.960 0.003 0.000 0.300 34 G HA3 0.472 4.434 3.960 0.003 0.000 0.300 34 G C 0.293 175.192 174.900 -0.002 0.000 1.424 34 G CA 0.262 45.362 45.100 0.001 0.000 1.033 34 G HN 1.302 nan 8.290 nan 0.000 0.577 35 G N 1.036 109.833 108.800 -0.007 0.000 2.975 35 G HA2 -0.048 3.914 3.960 0.003 0.000 0.201 35 G HA3 -0.048 3.914 3.960 0.003 0.000 0.201 35 G C 0.685 175.581 174.900 -0.006 0.000 1.191 35 G CA 0.500 45.595 45.100 -0.009 0.000 0.913 35 G HN 0.778 nan 8.290 nan 0.000 0.505 36 N N 0.103 118.802 118.700 -0.001 0.000 2.499 36 N HA 0.115 4.857 4.740 0.003 0.000 0.281 36 N C 1.301 176.811 175.510 -0.001 0.000 1.098 36 N CA -0.432 52.618 53.050 0.000 0.000 0.979 36 N CB 1.781 40.271 38.487 0.005 0.000 1.121 36 N HN -0.156 nan 8.380 nan 0.000 0.466 37 V N 3.535 123.446 119.914 -0.004 0.000 2.255 37 V HA -0.248 3.874 4.120 0.003 0.000 0.247 37 V C 2.305 178.398 176.094 -0.002 0.000 1.051 37 V CA 2.245 64.540 62.300 -0.007 0.000 1.018 37 V CB -0.898 30.919 31.823 -0.010 0.000 0.641 37 V HN 0.804 nan 8.190 nan 0.000 0.445 38 E N -0.102 120.100 120.200 0.003 0.000 2.086 38 E HA -0.249 4.103 4.350 0.003 0.000 0.200 38 E C 1.974 178.585 176.600 0.018 0.000 1.012 38 E CA 1.820 58.226 56.400 0.009 0.000 0.812 38 E CB -0.332 29.375 29.700 0.011 0.000 0.743 38 E HN 0.599 nan 8.360 nan 0.000 0.453 39 A N -0.504 122.329 122.820 0.021 0.000 2.275 39 A HA 0.127 4.449 4.320 0.003 0.000 0.212 39 A C 1.832 179.436 177.584 0.034 0.000 1.201 39 A CA 0.021 52.078 52.037 0.033 0.000 0.843 39 A CB -0.030 18.990 19.000 0.034 0.000 0.873 39 A HN 0.237 nan 8.150 nan 0.000 0.492 40 L N -0.842 120.393 121.223 0.019 0.000 2.209 40 L HA 0.033 4.375 4.340 0.003 0.000 0.207 40 L C 2.248 179.138 176.870 0.033 0.000 1.094 40 L CA 0.706 55.553 54.840 0.012 0.000 0.790 40 L CB -0.186 41.869 42.059 -0.007 0.000 0.932 40 L HN 0.386 nan 8.230 nan 0.000 0.447 41 I N -0.314 120.271 120.570 0.024 0.000 2.233 41 I HA -0.264 3.908 4.170 0.003 0.000 0.243 41 I C 2.515 178.684 176.117 0.086 0.000 1.093 41 I CA 0.913 62.232 61.300 0.031 0.000 1.380 41 I CB -0.039 37.957 38.000 -0.006 0.000 1.067 41 I HN 0.135 nan 8.210 nan 0.000 0.413 42 K N 1.493 121.937 120.400 0.072 0.000 2.103 42 K HA -0.239 4.083 4.320 0.003 0.000 0.207 42 K C 1.978 178.654 176.600 0.127 0.000 1.048 42 K CA 1.590 57.930 56.287 0.088 0.000 0.930 42 K CB -0.213 32.329 32.500 0.070 0.000 0.716 42 K HN 0.124 nan 8.250 nan 0.000 0.444 43 K N -1.095 119.381 120.400 0.127 0.000 2.057 43 K HA -0.189 4.132 4.320 0.003 0.000 0.206 43 K C 2.126 178.831 176.600 0.174 0.000 1.050 43 K CA 1.683 58.070 56.287 0.167 0.000 0.935 43 K CB -0.350 32.210 32.500 0.100 0.000 0.715 43 K HN 0.347 nan 8.250 nan 0.000 0.439 44 H N 0.885 119.962 119.070 0.011 0.000 2.319 44 H HA -0.167 4.390 4.556 0.002 0.000 0.299 44 H C 1.936 177.320 175.328 0.094 0.000 1.092 44 H CA 2.492 58.536 56.048 -0.007 0.000 1.302 44 H CB -0.005 29.738 29.762 -0.033 0.000 1.373 44 H HN 0.526 nan 8.280 nan 0.000 0.497 45 E N -0.264 120.089 120.200 0.256 0.000 2.153 45 E HA -0.199 4.153 4.350 0.003 0.000 0.194 45 E C 1.365 178.047 176.600 0.138 0.000 0.988 45 E CA 1.417 57.931 56.400 0.190 0.000 0.811 45 E CB -0.075 29.711 29.700 0.144 0.000 0.746 45 E HN 0.527 nan 8.360 nan 0.000 0.466 46 D N 0.296 120.800 120.400 0.174 0.000 2.117 46 D HA -0.110 4.532 4.640 0.003 0.000 0.197 46 D C 1.613 178.014 176.300 0.169 0.000 0.987 46 D CA 0.902 54.999 54.000 0.162 0.000 0.829 46 D CB -0.317 40.607 40.800 0.206 0.000 0.961 46 D HN 0.210 nan 8.370 nan 0.000 0.460 47 F N 1.361 121.286 119.950 -0.042 0.000 2.146 47 F HA -0.095 4.432 4.527 0.001 0.000 0.298 47 F C 2.166 177.914 175.800 -0.087 0.000 1.096 47 F CA 0.819 58.779 58.000 -0.066 0.000 1.275 47 F CB -0.598 38.343 39.000 -0.099 0.000 1.008 47 F HN -0.133 nan 8.300 nan 0.000 0.480 48 D N 0.143 120.583 120.400 0.066 0.000 2.123 48 D HA -0.169 4.473 4.640 0.003 0.000 0.196 48 D C 2.201 178.518 176.300 0.028 0.000 0.992 48 D CA 1.304 55.321 54.000 0.028 0.000 0.833 48 D CB -0.275 40.551 40.800 0.044 0.000 0.954 48 D HN 0.194 nan 8.370 nan 0.000 0.455 49 K N 0.190 120.605 120.400 0.025 0.000 2.026 49 K HA -0.059 4.263 4.320 0.003 0.000 0.208 49 K C 2.096 178.663 176.600 -0.054 0.000 1.048 49 K CA 1.144 57.428 56.287 -0.005 0.000 0.929 49 K CB -0.106 32.391 32.500 -0.004 0.000 0.713 49 K HN 0.042 nan 8.250 nan 0.000 0.439 50 A N 1.535 124.302 122.820 -0.089 0.000 1.851 50 A HA -0.195 4.127 4.320 0.003 0.000 0.216 50 A C 2.117 179.646 177.584 -0.093 0.000 1.195 50 A CA 1.592 53.525 52.037 -0.174 0.000 0.622 50 A CB -0.794 18.063 19.000 -0.239 0.000 0.831 50 A HN 0.226 nan 8.150 nan 0.000 0.444 51 I N 0.107 120.681 120.570 0.006 0.000 2.194 51 I HA -0.327 3.845 4.170 0.003 0.000 0.246 51 I C 2.554 178.699 176.117 0.047 0.000 1.093 51 I CA 1.743 63.081 61.300 0.064 0.000 1.355 51 I CB -0.540 37.493 38.000 0.056 0.000 1.046 51 I HN 0.550 nan 8.210 nan 0.000 0.413 52 N N 1.135 119.842 118.700 0.012 0.000 2.106 52 N HA -0.148 4.593 4.740 0.003 0.000 0.188 52 N C 2.008 177.517 175.510 -0.000 0.000 1.029 52 N CA 1.605 54.663 53.050 0.013 0.000 0.848 52 N CB -0.129 38.365 38.487 0.011 0.000 1.007 52 N HN 0.376 nan 8.380 nan 0.000 0.423 53 G N 0.504 109.271 108.800 -0.054 0.000 2.418 53 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 53 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 53 G C 1.362 176.234 174.900 -0.047 0.000 1.158 53 G CA 0.681 45.735 45.100 -0.077 0.000 0.771 53 G HN 0.431 nan 8.290 nan 0.000 0.545 54 H N 0.719 119.822 119.070 0.055 0.000 2.321 54 H HA -0.026 4.531 4.556 0.002 0.000 0.300 54 H C 2.598 177.947 175.328 0.035 0.000 1.087 54 H CA 1.557 57.630 56.048 0.042 0.000 1.319 54 H CB -0.250 29.496 29.762 -0.027 0.000 1.379 54 H HN 0.500 nan 8.280 nan 0.000 0.501 55 E N 0.662 120.947 120.200 0.142 0.000 2.118 55 E HA -0.186 4.166 4.350 0.003 0.000 0.195 55 E C 2.314 178.956 176.600 0.070 0.000 0.992 55 E CA 0.916 57.369 56.400 0.088 0.000 0.804 55 E CB -0.019 29.718 29.700 0.063 0.000 0.741 55 E HN 0.552 nan 8.360 nan 0.000 0.458 56 Q N 0.562 120.397 119.800 0.059 0.000 2.046 56 Q HA -0.195 4.147 4.340 0.003 0.000 0.200 56 Q C 2.163 178.195 176.000 0.053 0.000 0.975 56 Q CA 1.508 57.337 55.803 0.044 0.000 0.836 56 Q CB -0.112 28.642 28.738 0.026 0.000 0.896 56 Q HN 0.020 nan 8.270 nan 0.000 0.428 57 K N 0.763 121.208 120.400 0.074 0.000 2.057 57 K HA -0.178 4.144 4.320 0.003 0.000 0.207 57 K C 1.703 178.350 176.600 0.078 0.000 1.049 57 K CA 1.228 57.564 56.287 0.081 0.000 0.931 57 K CB -0.161 32.418 32.500 0.133 0.000 0.714 57 K HN 0.005 nan 8.250 nan 0.000 0.440 58 I N 1.698 122.321 120.570 0.088 0.000 2.163 58 I HA -0.189 3.983 4.170 0.003 0.000 0.243 58 I C 2.423 178.576 176.117 0.060 0.000 1.085 58 I CA 1.554 62.896 61.300 0.070 0.000 1.347 58 I CB -1.329 36.709 38.000 0.063 0.000 1.044 58 I HN 0.352 nan 8.210 nan 0.000 0.408 59 A N 0.192 123.045 122.820 0.054 0.000 1.933 59 A HA -0.097 4.225 4.320 0.003 0.000 0.218 59 A C 2.507 180.119 177.584 0.047 0.000 1.175 59 A CA 1.869 53.933 52.037 0.046 0.000 0.628 59 A CB -0.978 18.044 19.000 0.037 0.000 0.814 59 A HN 0.410 nan 8.150 nan 0.000 0.444 60 A N -0.386 122.462 122.820 0.047 0.000 1.930 60 A HA 0.008 4.330 4.320 0.003 0.000 0.217 60 A C 2.128 179.755 177.584 0.071 0.000 1.175 60 A CA 1.379 53.445 52.037 0.047 0.000 0.627 60 A CB -0.515 18.507 19.000 0.037 0.000 0.815 60 A HN 0.469 nan 8.150 nan 0.000 0.443 61 L N -1.186 120.087 121.223 0.083 0.000 2.093 61 L HA -0.208 4.134 4.340 0.003 0.000 0.208 61 L C 2.805 179.788 176.870 0.187 0.000 1.085 61 L CA 1.666 56.589 54.840 0.138 0.000 0.755 61 L CB -0.379 41.731 42.059 0.085 0.000 0.904 61 L HN 0.537 nan 8.230 nan 0.000 0.435 62 Q N -0.600 119.269 119.800 0.116 0.000 2.226 62 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 62 Q C 1.942 177.975 176.000 0.056 0.000 0.975 62 Q CA 1.803 57.659 55.803 0.090 0.000 0.866 62 Q CB 0.110 28.883 28.738 0.059 0.000 0.915 62 Q HN 0.374 nan 8.270 nan 0.000 0.440 63 T N -0.653 113.933 114.554 0.053 0.000 2.857 63 T HA -0.064 4.288 4.350 0.003 0.000 0.266 63 T C 1.689 176.395 174.700 0.009 0.000 1.048 63 T CA 1.150 63.264 62.100 0.024 0.000 1.139 63 T CB -0.025 68.856 68.868 0.021 0.000 0.874 63 T HN 0.091 nan 8.240 nan 0.000 0.455 64 V N 1.650 121.591 119.914 0.046 0.000 2.379 64 V HA -0.094 4.028 4.120 0.003 0.000 0.245 64 V C 2.872 178.882 176.094 -0.141 0.000 1.044 64 V CA 1.512 63.822 62.300 0.016 0.000 1.036 64 V CB -1.133 30.785 31.823 0.158 0.000 0.664 64 V HN 0.494 nan 8.190 nan 0.000 0.453 65 A N 0.107 122.840 122.820 -0.145 0.000 1.883 65 A HA -0.287 4.035 4.320 0.003 0.000 0.217 65 A C 1.984 179.433 177.584 -0.225 0.000 1.186 65 A CA 2.192 54.026 52.037 -0.339 0.000 0.624 65 A CB -0.701 18.237 19.000 -0.103 0.000 0.822 65 A HN 0.533 nan 8.150 nan 0.000 0.444 66 D N -0.434 119.894 120.400 -0.119 0.000 2.149 66 D HA -0.156 4.486 4.640 0.003 0.000 0.198 66 D C 2.223 178.448 176.300 -0.125 0.000 0.990 66 D CA 1.547 55.484 54.000 -0.105 0.000 0.839 66 D CB -0.379 40.388 40.800 -0.055 0.000 0.948 66 D HN 0.679 nan 8.370 nan 0.000 0.460 67 Q N -0.169 119.561 119.800 -0.117 0.000 2.083 67 Q HA -0.002 4.340 4.340 0.003 0.000 0.198 67 Q C 2.527 178.447 176.000 -0.134 0.000 0.969 67 Q CA 0.589 56.328 55.803 -0.107 0.000 0.838 67 Q CB -0.001 28.689 28.738 -0.080 0.000 0.900 67 Q HN 0.296 nan 8.270 nan 0.000 0.436 68 L N 0.312 121.425 121.223 -0.183 0.000 2.056 68 L HA -0.171 4.171 4.340 0.003 0.000 0.207 68 L C 2.320 179.081 176.870 -0.181 0.000 1.078 68 L CA 0.956 55.685 54.840 -0.186 0.000 0.749 68 L CB -0.356 41.537 42.059 -0.275 0.000 0.901 68 L HN 0.225 nan 8.230 nan 0.000 0.433 69 I N -0.029 120.400 120.570 -0.236 0.000 2.226 69 I HA -0.285 3.887 4.170 0.003 0.000 0.245 69 I C 2.792 178.655 176.117 -0.424 0.000 1.100 69 I CA 1.174 62.278 61.300 -0.327 0.000 1.374 69 I CB -0.458 37.330 38.000 -0.353 0.000 1.057 69 I HN 0.206 nan 8.210 nan 0.000 0.413 70 A N 0.169 122.829 122.820 -0.267 0.000 1.933 70 A HA -0.253 4.069 4.320 0.003 0.000 0.218 70 A C 2.231 179.807 177.584 -0.013 0.000 1.175 70 A CA 1.562 53.518 52.037 -0.135 0.000 0.628 70 A CB -0.534 18.420 19.000 -0.076 0.000 0.814 70 A HN 0.461 nan 8.150 nan 0.000 0.444 71 Q N -0.329 119.449 119.800 -0.037 0.000 2.079 71 Q HA -0.135 4.207 4.340 0.003 0.000 0.200 71 Q C 1.901 177.956 176.000 0.092 0.000 0.974 71 Q CA 1.439 57.255 55.803 0.023 0.000 0.840 71 Q CB -0.175 28.551 28.738 -0.020 0.000 0.898 71 Q HN 0.612 nan 8.270 nan 0.000 0.430 72 N N 0.029 118.755 118.700 0.044 0.000 2.120 72 N HA -0.154 4.588 4.740 0.003 0.000 0.188 72 N C 1.530 177.169 175.510 0.216 0.000 1.024 72 N CA 1.285 54.394 53.050 0.098 0.000 0.852 72 N CB -0.369 38.157 38.487 0.065 0.000 1.003 72 N HN 0.457 nan 8.380 nan 0.000 0.424 73 H N -1.457 117.641 119.070 0.047 0.000 2.353 73 H HA -0.153 4.405 4.556 0.003 0.000 0.300 73 H C 1.694 177.058 175.328 0.060 0.000 1.090 73 H CA 1.112 57.185 56.048 0.042 0.000 1.327 73 H CB -0.054 29.733 29.762 0.041 0.000 1.383 73 H HN 0.257 nan 8.280 nan 0.000 0.508 74 Y N 1.254 121.631 120.300 0.128 0.000 2.181 74 Y HA -0.224 4.328 4.550 0.003 0.000 0.288 74 Y C 2.583 178.507 175.900 0.040 0.000 1.146 74 Y CA 1.162 59.299 58.100 0.061 0.000 1.164 74 Y CB -0.288 38.193 38.460 0.035 0.000 0.982 74 Y HN 0.150 nan 8.280 nan 0.000 0.515 75 A N -0.827 122.091 122.820 0.163 0.000 1.873 75 A HA -0.160 4.162 4.320 0.003 0.000 0.215 75 A C 2.404 179.974 177.584 -0.023 0.000 1.186 75 A CA 1.921 54.002 52.037 0.072 0.000 0.616 75 A CB -1.178 17.884 19.000 0.103 0.000 0.823 75 A HN 0.470 nan 8.150 nan 0.000 0.442 76 S N 0.666 116.367 115.700 0.002 0.000 2.370 76 S HA -0.174 4.298 4.470 0.003 0.000 0.226 76 S C 1.918 176.472 174.600 -0.077 0.000 1.033 76 S CA 1.433 59.616 58.200 -0.028 0.000 1.011 76 S CB -0.485 62.705 63.200 -0.017 0.000 0.852 76 S HN 0.648 nan 8.310 nan 0.000 0.457 77 N N 1.331 119.963 118.700 -0.114 0.000 2.120 77 N HA -0.044 4.698 4.740 0.003 0.000 0.188 77 N C 1.645 177.043 175.510 -0.186 0.000 1.024 77 N CA 0.712 53.671 53.050 -0.152 0.000 0.852 77 N CB -0.611 37.761 38.487 -0.191 0.000 1.003 77 N HN 0.263 nan 8.380 nan 0.000 0.424 78 L N 0.859 121.925 121.223 -0.262 0.000 2.027 78 L HA -0.049 4.293 4.340 0.003 0.000 0.206 78 L C 2.083 178.883 176.870 -0.116 0.000 1.074 78 L CA 1.202 55.902 54.840 -0.234 0.000 0.745 78 L CB -0.685 41.212 42.059 -0.270 0.000 0.898 78 L HN -0.122 nan 8.230 nan 0.000 0.433 79 V N 0.052 119.913 119.914 -0.087 0.000 2.252 79 V HA -0.360 3.762 4.120 0.003 0.000 0.249 79 V C 2.382 178.448 176.094 -0.046 0.000 1.056 79 V CA 2.280 64.549 62.300 -0.051 0.000 1.022 79 V CB -0.728 31.075 31.823 -0.033 0.000 0.641 79 V HN 0.559 nan 8.190 nan 0.000 0.445 80 D N -0.771 119.597 120.400 -0.054 0.000 2.117 80 D HA -0.172 4.470 4.640 0.003 0.000 0.198 80 D C 2.156 178.432 176.300 -0.041 0.000 0.982 80 D CA 1.164 55.138 54.000 -0.044 0.000 0.828 80 D CB -0.068 40.701 40.800 -0.051 0.000 0.967 80 D HN 0.362 nan 8.370 nan 0.000 0.464 81 E N 0.192 120.358 120.200 -0.057 0.000 2.106 81 E HA -0.149 4.202 4.350 0.003 0.000 0.192 81 E C 1.747 178.327 176.600 -0.034 0.000 0.984 81 E CA 0.984 57.355 56.400 -0.049 0.000 0.806 81 E CB -0.148 29.511 29.700 -0.068 0.000 0.750 81 E HN 0.029 nan 8.360 nan 0.000 0.458 82 K N 0.720 121.098 120.400 -0.037 0.000 2.026 82 K HA -0.105 4.217 4.320 0.003 0.000 0.208 82 K C 2.140 178.733 176.600 -0.012 0.000 1.048 82 K CA 1.429 57.702 56.287 -0.024 0.000 0.929 82 K CB -0.298 32.187 32.500 -0.025 0.000 0.713 82 K HN -0.050 nan 8.250 nan 0.000 0.439 83 R N 1.297 121.789 120.500 -0.013 0.000 2.096 83 R HA -0.152 4.190 4.340 0.003 0.000 0.240 83 R C 1.858 178.164 176.300 0.010 0.000 1.139 83 R CA 2.102 58.201 56.100 -0.002 0.000 0.952 83 R CB -0.294 30.002 30.300 -0.006 0.000 0.854 83 R HN 0.257 nan 8.270 nan 0.000 0.436 84 K N 0.246 120.649 120.400 0.004 0.000 2.063 84 K HA -0.167 4.155 4.320 0.003 0.000 0.208 84 K C 2.392 179.004 176.600 0.020 0.000 1.048 84 K CA 1.831 58.124 56.287 0.012 0.000 0.928 84 K CB -0.128 32.372 32.500 0.000 0.000 0.713 84 K HN 0.372 nan 8.250 nan 0.000 0.442 85 Q N 0.343 120.150 119.800 0.012 0.000 2.079 85 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 85 Q C 2.242 178.261 176.000 0.033 0.000 0.974 85 Q CA 1.256 57.067 55.803 0.015 0.000 0.840 85 Q CB -0.058 28.681 28.738 0.003 0.000 0.898 85 Q HN 0.112 nan 8.270 nan 0.000 0.430 86 V N 1.255 121.189 119.914 0.035 0.000 2.295 86 V HA -0.268 3.854 4.120 0.003 0.000 0.246 86 V C 2.235 178.394 176.094 0.109 0.000 1.049 86 V CA 1.549 63.880 62.300 0.053 0.000 1.024 86 V CB -0.490 31.350 31.823 0.028 0.000 0.648 86 V HN 0.352 nan 8.190 nan 0.000 0.447 87 L N -0.204 121.081 121.223 0.104 0.000 2.042 87 L HA -0.208 4.134 4.340 0.003 0.000 0.210 87 L C 2.650 179.616 176.870 0.161 0.000 1.076 87 L CA 1.839 56.775 54.840 0.159 0.000 0.749 87 L CB -0.508 41.618 42.059 0.111 0.000 0.893 87 L HN 0.374 nan 8.230 nan 0.000 0.432 88 E N 0.353 120.610 120.200 0.095 0.000 2.150 88 E HA -0.167 4.185 4.350 0.003 0.000 0.193 88 E C 2.238 178.886 176.600 0.081 0.000 0.985 88 E CA 1.184 57.623 56.400 0.066 0.000 0.814 88 E CB 0.045 29.767 29.700 0.037 0.000 0.752 88 E HN 0.203 nan 8.360 nan 0.000 0.466 89 R N -0.761 119.799 120.500 0.099 0.000 2.115 89 R HA -0.067 4.275 4.340 0.003 0.000 0.226 89 R C 2.208 178.633 176.300 0.208 0.000 1.100 89 R CA 1.182 57.341 56.100 0.098 0.000 0.980 89 R CB -0.473 29.872 30.300 0.075 0.000 0.875 89 R HN 0.449 nan 8.270 nan 0.000 0.445 90 W N 1.893 123.211 121.300 0.030 0.000 2.436 90 W HA -0.132 4.530 4.660 0.003 0.000 0.284 90 W C 1.804 178.353 176.519 0.051 0.000 1.225 90 W CA 0.395 57.762 57.345 0.036 0.000 1.271 90 W CB -0.057 29.415 29.460 0.019 0.000 1.114 90 W HN -0.027 nan 8.180 nan 0.000 0.559 91 R N 0.275 120.708 120.500 -0.111 0.000 2.120 91 R HA -0.262 4.080 4.340 0.003 0.000 0.234 91 R C 2.122 178.300 176.300 -0.203 0.000 1.123 91 R CA 2.126 58.060 56.100 -0.277 0.000 0.975 91 R CB -1.041 29.191 30.300 -0.113 0.000 0.866 91 R HN 0.443 nan 8.270 nan 0.000 0.446 92 H N -0.471 118.507 119.070 -0.153 0.000 2.415 92 H HA -0.054 4.504 4.556 0.003 0.000 0.297 92 H C 2.038 177.297 175.328 -0.115 0.000 1.048 92 H CA 0.927 56.909 56.048 -0.109 0.000 1.365 92 H CB 0.113 29.847 29.762 -0.046 0.000 1.421 92 H HN 0.157 nan 8.280 nan 0.000 0.533 93 L N 1.714 123.044 121.223 0.178 0.000 1.955 93 L HA -0.176 4.166 4.340 0.003 0.000 0.213 93 L C 2.398 179.184 176.870 -0.139 0.000 1.072 93 L CA 2.128 57.060 54.840 0.153 0.000 0.755 93 L CB -0.981 41.313 42.059 0.392 0.000 0.888 93 L HN 0.267 nan 8.230 nan 0.000 0.432 94 K N -0.696 119.324 120.400 -0.634 0.000 2.107 94 K HA -0.274 4.048 4.320 0.003 0.000 0.211 94 K C 2.024 178.388 176.600 -0.393 0.000 1.049 94 K CA 2.140 57.940 56.287 -0.812 0.000 0.927 94 K CB -0.188 31.492 32.500 -1.367 0.000 0.714 94 K HN 0.510 nan 8.250 nan 0.000 0.452 95 E N -0.957 119.036 120.200 -0.345 0.000 2.077 95 E HA -0.154 4.198 4.350 0.003 0.000 0.193 95 E C 1.962 178.438 176.600 -0.206 0.000 0.989 95 E CA 1.186 57.428 56.400 -0.262 0.000 0.800 95 E CB -0.124 29.410 29.700 -0.277 0.000 0.746 95 E HN 0.555 nan 8.360 nan 0.000 0.452 96 G N 1.605 110.285 108.800 -0.200 0.000 2.434 96 G HA2 -0.226 3.736 3.960 0.003 0.000 0.214 96 G HA3 -0.226 3.736 3.960 0.003 0.000 0.214 96 G C 1.650 176.508 174.900 -0.069 0.000 1.202 96 G CA 0.598 45.623 45.100 -0.124 0.000 0.788 96 G HN 0.092 nan 8.290 nan 0.000 0.539 97 L N 0.175 121.373 121.223 -0.042 0.000 1.997 97 L HA -0.250 4.092 4.340 0.003 0.000 0.227 97 L C 2.888 179.747 176.870 -0.019 0.000 1.087 97 L CA 1.498 56.337 54.840 -0.002 0.000 0.797 97 L CB -0.710 41.383 42.059 0.056 0.000 0.902 97 L HN 0.183 nan 8.230 nan 0.000 0.441 98 I N -0.521 120.021 120.570 -0.047 0.000 2.127 98 I HA -0.307 3.865 4.170 0.003 0.000 0.241 98 I C 2.723 178.814 176.117 -0.043 0.000 1.075 98 I CA 1.572 62.846 61.300 -0.045 0.000 1.334 98 I CB -0.182 37.776 38.000 -0.071 0.000 1.040 98 I HN 0.354 nan 8.210 nan 0.000 0.405 99 E N 1.375 121.539 120.200 -0.060 0.000 2.038 99 E HA -0.258 4.093 4.350 0.003 0.000 0.195 99 E C 2.130 178.708 176.600 -0.036 0.000 1.000 99 E CA 1.651 58.019 56.400 -0.054 0.000 0.803 99 E CB -0.107 29.550 29.700 -0.072 0.000 0.750 99 E HN 0.051 nan 8.360 nan 0.000 0.448 100 K N 0.311 120.692 120.400 -0.031 0.000 2.152 100 K HA -0.180 4.142 4.320 0.003 0.000 0.206 100 K C 2.302 178.896 176.600 -0.010 0.000 1.048 100 K CA 1.499 57.775 56.287 -0.017 0.000 0.933 100 K CB -0.364 32.130 32.500 -0.009 0.000 0.721 100 K HN 0.209 nan 8.250 nan 0.000 0.447 101 R N 0.149 120.643 120.500 -0.010 0.000 2.148 101 R HA -0.023 4.319 4.340 0.003 0.000 0.227 101 R C 2.164 178.460 176.300 -0.008 0.000 1.103 101 R CA 1.400 57.498 56.100 -0.004 0.000 0.983 101 R CB 0.001 30.301 30.300 -0.000 0.000 0.874 101 R HN -0.049 nan 8.270 nan 0.000 0.451 102 S N 0.256 115.947 115.700 -0.014 0.000 2.348 102 S HA 0.017 4.489 4.470 0.003 0.000 0.219 102 S C 1.622 176.215 174.600 -0.012 0.000 1.033 102 S CA 0.753 58.944 58.200 -0.015 0.000 0.974 102 S CB -0.006 63.181 63.200 -0.021 0.000 0.868 102 S HN 0.406 nan 8.310 nan 0.000 0.459 103 R N 0.820 121.312 120.500 -0.014 0.000 2.261 103 R HA -0.062 4.280 4.340 0.003 0.000 0.236 103 R C 1.730 178.026 176.300 -0.007 0.000 1.141 103 R CA 0.633 56.727 56.100 -0.011 0.000 1.001 103 R CB -0.513 29.780 30.300 -0.012 0.000 0.866 103 R HN 0.237 nan 8.270 nan 0.000 0.468 104 L N -0.082 121.138 121.223 -0.005 0.000 2.270 104 L HA -0.127 4.215 4.340 0.003 0.000 0.217 104 L C 0.916 177.785 176.870 -0.003 0.000 1.107 104 L CA 1.933 56.772 54.840 -0.002 0.000 0.772 104 L CB -0.500 41.559 42.059 -0.001 0.000 0.902 104 L HN 0.413 nan 8.230 nan 0.000 0.439 105 G N -1.147 107.650 108.800 -0.004 0.000 2.238 105 G HA2 0.337 4.299 3.960 0.003 0.000 0.276 105 G HA3 0.337 4.299 3.960 0.003 0.000 0.276 105 G C -1.693 173.203 174.900 -0.006 0.000 1.744 105 G CA -0.355 44.743 45.100 -0.004 0.000 0.912 105 G HN 0.057 nan 8.290 nan 0.000 0.744 106 D N 0.000 120.396 120.400 -0.006 0.000 6.856 106 D HA 0.000 4.642 4.640 0.003 0.000 0.175 106 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 106 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683