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 1sqb_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.116 176.094 0.037 0.000 1.182 6 V CA 0.000 62.322 62.300 0.036 0.000 1.235 6 V CB 0.000 31.841 31.823 0.030 0.000 1.184 7 S N -0.309 115.419 115.700 0.046 0.000 2.621 7 S HA 0.774 5.244 4.470 0.000 0.000 0.302 7 S C 1.146 175.780 174.600 0.057 0.000 1.093 7 S CA 0.308 58.534 58.200 0.044 0.000 1.017 7 S CB 1.814 65.039 63.200 0.041 0.000 1.077 7 S HN 0.756 nan 8.310 nan 0.000 0.517 8 A N 1.943 124.789 122.820 0.044 0.000 1.908 8 A HA -0.089 4.231 4.320 0.000 0.000 0.218 8 A C 2.198 179.830 177.584 0.080 0.000 1.181 8 A CA 2.305 54.370 52.037 0.048 0.000 0.627 8 A CB -1.057 17.951 19.000 0.012 0.000 0.818 8 A HN 0.946 nan 8.150 nan 0.000 0.445 9 S N -1.697 114.042 115.700 0.064 0.000 2.470 9 S HA 0.011 4.481 4.470 0.000 0.000 0.225 9 S C 1.864 176.584 174.600 0.199 0.000 1.006 9 S CA 1.228 59.495 58.200 0.112 0.000 0.934 9 S CB -0.292 62.927 63.200 0.031 0.000 0.778 9 S HN 0.331 nan 8.310 nan 0.000 0.517 10 S N 1.008 116.789 115.700 0.136 0.000 2.489 10 S HA 0.222 4.692 4.470 0.000 0.000 0.228 10 S C 1.854 176.536 174.600 0.136 0.000 0.995 10 S CA 0.111 58.388 58.200 0.127 0.000 0.934 10 S CB -0.218 63.034 63.200 0.087 0.000 0.771 10 S HN 0.525 nan 8.310 nan 0.000 0.522 11 R N -1.079 119.509 120.500 0.147 0.000 2.153 11 R HA -0.032 4.308 4.340 0.000 0.000 0.218 11 R C 1.835 178.249 176.300 0.191 0.000 1.072 11 R CA 0.780 56.967 56.100 0.146 0.000 0.990 11 R CB -0.093 30.282 30.300 0.126 0.000 0.889 11 R HN 0.483 nan 8.270 nan 0.000 0.452 12 W N 0.453 121.769 121.300 0.027 0.000 2.453 12 W HA -0.106 4.554 4.660 0.000 0.000 0.289 12 W C 1.684 178.219 176.519 0.026 0.000 1.215 12 W CA 0.662 58.018 57.345 0.019 0.000 1.297 12 W CB -0.244 29.220 29.460 0.005 0.000 1.113 12 W HN 0.042 nan 8.180 nan 0.000 0.551 13 L N 1.160 122.491 121.223 0.180 0.000 2.046 13 L HA -0.172 4.169 4.340 0.000 0.000 0.208 13 L C 2.112 178.978 176.870 -0.007 0.000 1.077 13 L CA 2.402 57.267 54.840 0.042 0.000 0.747 13 L CB -1.064 41.060 42.059 0.108 0.000 0.896 13 L HN -0.084 nan 8.230 nan 0.000 0.432 14 E N -0.486 119.743 120.200 0.049 0.000 2.150 14 E HA -0.076 4.274 4.350 0.000 0.000 0.193 14 E C 2.088 178.668 176.600 -0.033 0.000 0.985 14 E CA 1.194 57.633 56.400 0.065 0.000 0.814 14 E CB -0.568 29.207 29.700 0.126 0.000 0.752 14 E HN 0.561 nan 8.360 nan 0.000 0.466 15 G N -0.241 108.516 108.800 -0.072 0.000 2.464 15 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 15 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 15 G C 1.583 176.372 174.900 -0.185 0.000 1.138 15 G CA 0.314 45.340 45.100 -0.123 0.000 0.793 15 G HN 0.267 nan 8.290 nan 0.000 0.539 16 I N -0.084 120.307 120.570 -0.299 0.000 2.439 16 I HA 0.047 4.217 4.170 0.000 0.000 0.251 16 I C 2.833 178.966 176.117 0.027 0.000 1.139 16 I CA 0.595 61.757 61.300 -0.230 0.000 1.438 16 I CB 0.081 37.771 38.000 -0.518 0.000 1.085 16 I HN 0.008 nan 8.210 nan 0.000 0.427 17 R N -0.005 120.457 120.500 -0.063 0.000 2.090 17 R HA -0.150 4.190 4.340 0.000 0.000 0.228 17 R C 2.271 178.403 176.300 -0.279 0.000 1.110 17 R CA 1.064 57.137 56.100 -0.045 0.000 0.973 17 R CB -0.216 30.090 30.300 0.009 0.000 0.869 17 R HN 0.254 nan 8.270 nan 0.000 0.440 18 K N -0.106 119.953 120.400 -0.569 0.000 2.148 18 K HA -0.195 4.125 4.320 0.000 0.000 0.204 18 K C 1.840 178.301 176.600 -0.233 0.000 1.050 18 K CA 1.239 57.072 56.287 -0.756 0.000 0.942 18 K CB -0.140 32.007 32.500 -0.588 0.000 0.724 18 K HN 0.168 nan 8.250 nan 0.000 0.446 19 W N 0.527 121.697 121.300 -0.217 0.000 2.354 19 W HA -0.280 4.380 4.660 0.000 0.000 0.315 19 W C 1.904 178.366 176.519 -0.095 0.000 1.206 19 W CA 1.793 59.059 57.345 -0.131 0.000 1.290 19 W CB -0.731 28.648 29.460 -0.136 0.000 1.152 19 W HN 0.149 nan 8.180 nan 0.000 0.489 20 Y N -0.225 119.891 120.300 -0.307 0.000 2.145 20 Y HA -0.330 4.220 4.550 0.000 0.000 0.286 20 Y C 2.557 178.182 175.900 -0.459 0.000 1.145 20 Y CA 2.552 60.334 58.100 -0.530 0.000 1.148 20 Y CB -1.486 36.907 38.460 -0.112 0.000 0.981 20 Y HN 0.165 nan 8.280 nan 0.000 0.507 21 Y N 0.966 121.061 120.300 -0.340 0.000 2.139 21 Y HA -0.361 4.189 4.550 0.000 0.000 0.282 21 Y C 2.160 177.705 175.900 -0.591 0.000 1.179 21 Y CA 2.468 60.342 58.100 -0.377 0.000 1.161 21 Y CB -0.769 37.599 38.460 -0.153 0.000 0.970 21 Y HN 0.244 nan 8.280 nan 0.000 0.511 22 N N -0.498 117.988 118.700 -0.356 0.000 2.270 22 N HA -0.080 4.660 4.740 0.000 0.000 0.181 22 N C 1.812 176.953 175.510 -0.615 0.000 1.016 22 N CA 1.057 53.874 53.050 -0.388 0.000 0.870 22 N CB -0.311 38.063 38.487 -0.189 0.000 0.979 22 N HN 0.477 nan 8.380 nan 0.000 0.431 23 A N 0.451 122.758 122.820 -0.855 0.000 1.929 23 A HA 0.139 4.459 4.320 0.000 0.000 0.216 23 A C 2.236 179.335 177.584 -0.809 0.000 1.176 23 A CA 1.411 52.920 52.037 -0.879 0.000 0.628 23 A CB -0.871 17.375 19.000 -1.255 0.000 0.816 23 A HN 0.300 nan 8.150 nan 0.000 0.444 24 A N -1.149 121.066 122.820 -1.009 0.000 1.908 24 A HA 0.221 4.541 4.320 0.000 0.000 0.218 24 A C 2.255 179.407 177.584 -0.720 0.000 1.181 24 A CA 1.992 53.515 52.037 -0.856 0.000 0.627 24 A CB -1.344 17.087 19.000 -0.948 0.000 0.818 24 A HN 1.972 nan 8.150 nan 0.000 0.445 25 G N -1.593 106.674 108.800 -0.889 0.000 2.179 25 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 25 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 25 G C 0.544 175.085 174.900 -0.598 0.000 1.010 25 G CA 0.859 45.519 45.100 -0.733 0.000 0.736 25 G HN 1.198 nan 8.290 nan 0.000 0.513 26 F N 1.081 120.774 119.950 -0.428 0.000 2.293 26 F HA -0.003 4.524 4.527 0.000 0.000 0.300 26 F C 2.065 177.691 175.800 -0.290 0.000 1.086 26 F CA 0.848 58.657 58.000 -0.319 0.000 1.375 26 F CB -0.811 38.040 39.000 -0.249 0.000 1.045 26 F HN 0.258 nan 8.300 nan 0.000 0.516 27 N N 1.831 120.327 118.700 -0.341 0.000 2.289 27 N HA -0.215 4.525 4.740 0.000 0.000 0.184 27 N C 1.255 176.606 175.510 -0.264 0.000 1.016 27 N CA 1.338 54.310 53.050 -0.129 0.000 0.872 27 N CB -0.678 37.779 38.487 -0.048 0.000 0.973 27 N HN 0.441 nan 8.380 nan 0.000 0.433 28 K N -0.550 119.458 120.400 -0.654 0.000 2.283 28 K HA 0.044 4.365 4.320 0.000 0.000 0.202 28 K C 0.551 176.896 176.600 -0.424 0.000 1.048 28 K CA 0.434 56.073 56.287 -1.080 0.000 0.948 28 K CB 0.095 31.910 32.500 -1.142 0.000 0.742 28 K HN 0.107 nan 8.250 nan 0.000 0.458 29 L N -0.236 120.850 121.223 -0.228 0.000 2.741 29 L HA 0.198 4.538 4.340 0.000 0.000 0.237 29 L C 0.937 177.788 176.870 -0.032 0.000 1.178 29 L CA 0.538 55.317 54.840 -0.102 0.000 0.973 29 L CB 0.231 42.234 42.059 -0.093 0.000 1.255 29 L HN 0.338 nan 8.230 nan 0.000 0.498 30 G N -0.472 108.340 108.800 0.020 0.000 2.189 30 G HA2 -0.306 3.655 3.960 0.000 0.000 0.267 30 G HA3 -0.306 3.655 3.960 0.000 0.000 0.267 30 G C 0.528 175.481 174.900 0.089 0.000 0.975 30 G CA 0.505 45.654 45.100 0.082 0.000 0.644 30 G HN 0.312 nan 8.290 nan 0.000 0.537 31 L N -0.243 121.035 121.223 0.093 0.000 2.436 31 L HA 0.559 4.899 4.340 0.000 0.000 0.265 31 L C 1.235 178.227 176.870 0.203 0.000 1.168 31 L CA -0.360 54.538 54.840 0.097 0.000 0.815 31 L CB 0.866 42.951 42.059 0.043 0.000 1.109 31 L HN 0.233 nan 8.230 nan 0.000 0.462 32 M N 1.267 120.953 119.600 0.143 0.000 2.444 32 M HA 0.252 4.732 4.480 0.000 0.000 0.319 32 M C 1.315 177.575 176.300 -0.067 0.000 1.183 32 M CA -0.124 55.295 55.300 0.199 0.000 1.032 32 M CB 1.575 34.343 32.600 0.280 0.000 1.569 32 M HN 0.497 nan 8.290 nan 0.000 0.468 33 R N 0.737 121.221 120.500 -0.025 0.000 2.096 33 R HA -0.198 4.142 4.340 0.000 0.000 0.240 33 R C 0.754 176.844 176.300 -0.349 0.000 1.139 33 R CA 2.241 58.119 56.100 -0.370 0.000 0.952 33 R CB -0.170 30.181 30.300 0.085 0.000 0.854 33 R HN 0.718 nan 8.270 nan 0.000 0.436 34 D N 0.439 120.705 120.400 -0.223 0.000 2.310 34 D HA -0.103 4.537 4.640 0.000 0.000 0.212 34 D C 1.195 177.379 176.300 -0.192 0.000 0.965 34 D CA 0.863 54.672 54.000 -0.317 0.000 0.879 34 D CB -0.251 40.109 40.800 -0.733 0.000 0.921 34 D HN 0.282 nan 8.370 nan 0.000 0.510 35 D N -0.506 119.852 120.400 -0.071 0.000 2.178 35 D HA -0.111 4.529 4.640 0.000 0.000 0.201 35 D C 2.111 178.331 176.300 -0.133 0.000 0.980 35 D CA 1.359 55.340 54.000 -0.031 0.000 0.842 35 D CB -0.384 40.399 40.800 -0.028 0.000 0.948 35 D HN 0.324 nan 8.370 nan 0.000 0.472 36 T N -1.658 112.738 114.554 -0.262 0.000 3.100 36 T HA 0.077 4.427 4.350 0.000 0.000 0.253 36 T C 1.039 175.646 174.700 -0.154 0.000 1.118 36 T CA -0.419 61.522 62.100 -0.265 0.000 1.058 36 T CB -0.243 68.314 68.868 -0.518 0.000 0.953 36 T HN 0.052 nan 8.240 nan 0.000 0.515 37 I N 2.682 123.174 120.570 -0.129 0.000 2.815 37 I HA 0.020 4.190 4.170 0.000 0.000 0.291 37 I C 0.810 176.934 176.117 0.012 0.000 1.209 37 I CA -0.371 60.895 61.300 -0.057 0.000 1.431 37 I CB 0.526 38.482 38.000 -0.073 0.000 1.351 37 I HN 0.360 nan 8.210 nan 0.000 0.585 38 H N 7.242 126.281 119.070 -0.052 0.000 2.848 38 H HA 0.073 4.629 4.556 0.000 0.000 0.341 38 H C -0.449 174.863 175.328 -0.026 0.000 1.060 38 H CA -0.307 55.720 56.048 -0.035 0.000 1.444 38 H CB 0.588 30.335 29.762 -0.024 0.000 1.446 38 H HN 0.612 nan 8.280 nan 0.000 0.583 39 E N 4.460 124.390 120.200 -0.448 0.000 1.893 39 E HA -0.020 4.330 4.350 0.000 0.000 0.269 39 E C -0.110 176.213 176.600 -0.463 0.000 1.129 39 E CA -0.557 55.637 56.400 -0.343 0.000 0.904 39 E CB 0.129 29.721 29.700 -0.180 0.000 1.077 39 E HN 0.592 nan 8.360 nan 0.000 0.407 40 N N 1.767 120.276 118.700 -0.318 0.000 2.593 40 N HA 0.081 4.821 4.740 0.000 0.000 0.304 40 N C 0.385 175.837 175.510 -0.098 0.000 1.296 40 N CA -0.322 52.613 53.050 -0.190 0.000 0.950 40 N CB 0.377 38.804 38.487 -0.101 0.000 1.127 40 N HN -0.016 nan 8.380 nan 0.000 0.587 41 D N -0.753 119.614 120.400 -0.054 0.000 2.097 41 D HA -0.100 4.540 4.640 0.000 0.000 0.197 41 D C 0.914 177.202 176.300 -0.019 0.000 0.984 41 D CA 1.181 55.163 54.000 -0.030 0.000 0.826 41 D CB -0.365 40.426 40.800 -0.016 0.000 0.973 41 D HN 0.538 nan 8.370 nan 0.000 0.460 42 D N 0.413 120.805 120.400 -0.013 0.000 2.123 42 D HA -0.108 4.532 4.640 0.000 0.000 0.196 42 D C 2.322 178.621 176.300 -0.002 0.000 0.992 42 D CA 0.528 54.528 54.000 -0.000 0.000 0.833 42 D CB -0.433 40.370 40.800 0.006 0.000 0.954 42 D HN 0.100 nan 8.370 nan 0.000 0.455 43 V N 1.218 121.119 119.914 -0.022 0.000 2.295 43 V HA -0.246 3.874 4.120 0.000 0.000 0.246 43 V C 2.447 178.530 176.094 -0.019 0.000 1.049 43 V CA 1.597 63.880 62.300 -0.028 0.000 1.024 43 V CB -0.439 31.348 31.823 -0.061 0.000 0.648 43 V HN 0.144 nan 8.190 nan 0.000 0.447 44 K N -0.285 120.097 120.400 -0.029 0.000 2.074 44 K HA -0.282 4.038 4.320 0.000 0.000 0.209 44 K C 2.240 178.841 176.600 0.001 0.000 1.048 44 K CA 1.997 58.276 56.287 -0.014 0.000 0.926 44 K CB -0.186 32.300 32.500 -0.023 0.000 0.713 44 K HN 0.402 nan 8.250 nan 0.000 0.444 45 E N 0.701 120.902 120.200 0.001 0.000 2.072 45 E HA -0.124 4.226 4.350 0.000 0.000 0.191 45 E C 1.691 178.300 176.600 0.016 0.000 0.985 45 E CA 1.461 57.865 56.400 0.008 0.000 0.801 45 E CB -0.151 29.556 29.700 0.012 0.000 0.750 45 E HN 0.291 nan 8.360 nan 0.000 0.452 46 A N 1.010 123.848 122.820 0.029 0.000 1.877 46 A HA -0.156 4.164 4.320 0.000 0.000 0.216 46 A C 2.123 179.695 177.584 -0.020 0.000 1.186 46 A CA 1.666 53.730 52.037 0.045 0.000 0.620 46 A CB -0.693 18.352 19.000 0.075 0.000 0.822 46 A HN 0.345 nan 8.150 nan 0.000 0.443 47 I N -0.281 120.298 120.570 0.015 0.000 2.163 47 I HA -0.242 3.928 4.170 0.000 0.000 0.243 47 I C 2.510 178.656 176.117 0.047 0.000 1.085 47 I CA 1.864 63.204 61.300 0.066 0.000 1.347 47 I CB -1.495 36.573 38.000 0.113 0.000 1.044 47 I HN 0.427 nan 8.210 nan 0.000 0.408 48 R N 1.173 121.675 120.500 0.004 0.000 2.103 48 R HA -0.164 4.176 4.340 0.000 0.000 0.242 48 R C 2.315 178.561 176.300 -0.090 0.000 1.142 48 R CA 1.563 57.632 56.100 -0.052 0.000 0.960 48 R CB -0.103 30.176 30.300 -0.036 0.000 0.858 48 R HN 0.289 nan 8.270 nan 0.000 0.439 49 R N -0.036 120.414 120.500 -0.084 0.000 2.307 49 R HA 0.117 4.457 4.340 0.000 0.000 0.199 49 R C 0.336 176.459 176.300 -0.295 0.000 1.000 49 R CA -0.014 56.027 56.100 -0.099 0.000 1.023 49 R CB 0.026 30.344 30.300 0.029 0.000 0.908 49 R HN 0.140 nan 8.270 nan 0.000 0.473 50 L N 1.823 122.824 121.223 -0.369 0.000 2.461 50 L HA 0.146 4.486 4.340 0.000 0.000 0.272 50 L C -1.834 174.923 176.870 -0.187 0.000 1.197 50 L CA -1.906 52.661 54.840 -0.454 0.000 0.836 50 L CB 0.190 42.128 42.059 -0.202 0.000 1.105 50 L HN -0.100 nan 8.230 nan 0.000 0.477 51 P HA 0.040 nan 4.420 nan 0.000 0.273 51 P C 0.250 177.551 177.300 0.002 0.000 1.250 51 P CA -0.430 62.660 63.100 -0.017 0.000 0.793 51 P CB 0.645 32.370 31.700 0.041 0.000 1.011 52 E N 1.240 121.442 120.200 0.003 0.000 2.058 52 E HA -0.258 4.092 4.350 0.000 0.000 0.194 52 E C 1.656 178.290 176.600 0.057 0.000 0.997 52 E CA 1.938 58.352 56.400 0.023 0.000 0.801 52 E CB -0.537 29.165 29.700 0.003 0.000 0.746 52 E HN 0.480 nan 8.360 nan 0.000 0.450 53 N N 0.550 119.267 118.700 0.027 0.000 2.166 53 N HA -0.194 4.546 4.740 0.000 0.000 0.186 53 N C 1.999 177.500 175.510 -0.014 0.000 1.019 53 N CA 1.446 54.502 53.050 0.010 0.000 0.856 53 N CB -0.510 37.979 38.487 0.003 0.000 0.993 53 N HN 0.302 nan 8.380 nan 0.000 0.426 54 L N -0.653 120.558 121.223 -0.021 0.000 2.072 54 L HA -0.076 4.264 4.340 0.000 0.000 0.205 54 L C 2.641 179.438 176.870 -0.120 0.000 1.079 54 L CA 1.029 55.800 54.840 -0.114 0.000 0.752 54 L CB -0.673 41.330 42.059 -0.093 0.000 0.906 54 L HN 0.053 nan 8.230 nan 0.000 0.436 55 Y N 1.292 121.519 120.300 -0.122 0.000 2.181 55 Y HA -0.305 4.245 4.550 0.000 0.000 0.288 55 Y C 2.249 178.112 175.900 -0.061 0.000 1.146 55 Y CA 1.874 59.922 58.100 -0.087 0.000 1.164 55 Y CB -0.107 38.313 38.460 -0.067 0.000 0.982 55 Y HN 0.214 nan 8.280 nan 0.000 0.515 56 D N 0.009 120.450 120.400 0.068 0.000 2.144 56 D HA -0.153 4.487 4.640 0.000 0.000 0.200 56 D C 1.688 177.966 176.300 -0.037 0.000 0.978 56 D CA 1.549 55.561 54.000 0.019 0.000 0.833 56 D CB -0.357 40.482 40.800 0.064 0.000 0.961 56 D HN 0.435 nan 8.370 nan 0.000 0.470 57 D N 0.251 120.615 120.400 -0.061 0.000 2.097 57 D HA -0.117 4.523 4.640 0.000 0.000 0.197 57 D C 2.012 178.260 176.300 -0.086 0.000 0.984 57 D CA 0.595 54.567 54.000 -0.046 0.000 0.826 57 D CB -0.232 40.508 40.800 -0.100 0.000 0.973 57 D HN 0.138 nan 8.370 nan 0.000 0.460 58 R N 0.776 121.141 120.500 -0.226 0.000 2.094 58 R HA -0.160 4.180 4.340 0.000 0.000 0.239 58 R C 2.179 178.360 176.300 -0.199 0.000 1.137 58 R CA 1.395 57.353 56.100 -0.237 0.000 0.943 58 R CB -0.530 29.609 30.300 -0.268 0.000 0.850 58 R HN 0.018 nan 8.270 nan 0.000 0.433 59 V N 0.747 120.489 119.914 -0.288 0.000 2.282 59 V HA -0.280 3.840 4.120 0.000 0.000 0.249 59 V C 2.101 178.154 176.094 -0.068 0.000 1.057 59 V CA 2.174 64.339 62.300 -0.226 0.000 1.032 59 V CB -0.672 30.983 31.823 -0.280 0.000 0.645 59 V HN 0.369 nan 8.190 nan 0.000 0.447 60 F N 0.922 120.794 119.950 -0.130 0.000 2.146 60 F HA -0.102 4.425 4.527 0.000 0.000 0.298 60 F C 2.544 178.307 175.800 -0.062 0.000 1.096 60 F CA 1.583 59.536 58.000 -0.079 0.000 1.275 60 F CB -0.348 38.616 39.000 -0.061 0.000 1.008 60 F HN -0.023 nan 8.300 nan 0.000 0.480 61 R N 0.079 120.475 120.500 -0.173 0.000 2.081 61 R HA -0.155 4.185 4.340 0.000 0.000 0.235 61 R C 2.190 178.351 176.300 -0.231 0.000 1.131 61 R CA 1.732 57.703 56.100 -0.215 0.000 0.960 61 R CB -0.490 29.768 30.300 -0.069 0.000 0.856 61 R HN 0.301 nan 8.270 nan 0.000 0.436 62 I N 1.083 121.547 120.570 -0.177 0.000 2.226 62 I HA -0.252 3.918 4.170 0.000 0.000 0.245 62 I C 2.321 178.330 176.117 -0.179 0.000 1.100 62 I CA 1.386 62.596 61.300 -0.149 0.000 1.374 62 I CB -0.866 37.063 38.000 -0.118 0.000 1.057 62 I HN 0.125 nan 8.210 nan 0.000 0.413 63 K N 1.239 121.505 120.400 -0.223 0.000 2.009 63 K HA -0.212 4.108 4.320 0.000 0.000 0.210 63 K C 2.414 178.843 176.600 -0.286 0.000 1.049 63 K CA 1.508 57.665 56.287 -0.216 0.000 0.929 63 K CB -0.158 32.242 32.500 -0.167 0.000 0.714 63 K HN 0.064 nan 8.250 nan 0.000 0.440 64 R N -0.261 119.934 120.500 -0.508 0.000 2.091 64 R HA -0.146 4.194 4.340 0.000 0.000 0.238 64 R C 2.075 178.238 176.300 -0.228 0.000 1.136 64 R CA 1.619 57.451 56.100 -0.446 0.000 0.959 64 R CB -0.332 29.588 30.300 -0.633 0.000 0.856 64 R HN 0.311 nan 8.270 nan 0.000 0.437 65 A N 0.555 123.258 122.820 -0.196 0.000 1.929 65 A HA -0.059 4.261 4.320 0.000 0.000 0.216 65 A C 2.127 179.651 177.584 -0.100 0.000 1.176 65 A CA 0.908 52.871 52.037 -0.123 0.000 0.628 65 A CB -0.339 18.598 19.000 -0.104 0.000 0.816 65 A HN 0.326 nan 8.150 nan 0.000 0.444 66 L N -0.551 120.610 121.223 -0.104 0.000 2.141 66 L HA -0.167 4.173 4.340 0.000 0.000 0.209 66 L C 2.274 179.104 176.870 -0.066 0.000 1.094 66 L CA 1.688 56.482 54.840 -0.077 0.000 0.763 66 L CB -0.467 41.550 42.059 -0.070 0.000 0.908 66 L HN 0.538 nan 8.230 nan 0.000 0.437 67 D N 0.170 120.523 120.400 -0.078 0.000 2.097 67 D HA -0.172 4.468 4.640 0.000 0.000 0.197 67 D C 2.263 178.534 176.300 -0.047 0.000 0.984 67 D CA 1.085 55.050 54.000 -0.058 0.000 0.826 67 D CB 0.057 40.819 40.800 -0.063 0.000 0.973 67 D HN 0.171 nan 8.370 nan 0.000 0.460 68 L N -0.024 121.165 121.223 -0.057 0.000 2.046 68 L HA -0.132 4.208 4.340 0.000 0.000 0.208 68 L C 2.662 179.506 176.870 -0.044 0.000 1.077 68 L CA 1.190 56.004 54.840 -0.044 0.000 0.747 68 L CB -0.734 41.297 42.059 -0.048 0.000 0.896 68 L HN 0.109 nan 8.230 nan 0.000 0.432 69 S N -0.133 115.536 115.700 -0.052 0.000 2.365 69 S HA -0.296 4.174 4.470 0.000 0.000 0.225 69 S C 2.090 176.667 174.600 -0.038 0.000 1.039 69 S CA 1.908 60.079 58.200 -0.049 0.000 1.033 69 S CB -0.248 62.921 63.200 -0.052 0.000 0.887 69 S HN 0.392 nan 8.310 nan 0.000 0.447 70 M N 1.876 121.456 119.600 -0.034 0.000 2.065 70 M HA -0.132 4.348 4.480 0.000 0.000 0.259 70 M C 2.189 178.476 176.300 -0.021 0.000 1.069 70 M CA 1.971 57.256 55.300 -0.026 0.000 1.110 70 M CB -0.493 32.093 32.600 -0.024 0.000 1.328 70 M HN 0.410 nan 8.290 nan 0.000 0.405 71 R N 0.220 120.708 120.500 -0.020 0.000 2.313 71 R HA -0.031 4.309 4.340 0.000 0.000 0.199 71 R C -0.085 176.206 176.300 -0.014 0.000 0.958 71 R CA 0.423 56.515 56.100 -0.013 0.000 1.047 71 R CB -0.342 29.953 30.300 -0.008 0.000 0.955 71 R HN 0.555 nan 8.270 nan 0.000 0.481 72 Q N 0.265 120.052 119.800 -0.021 0.000 2.481 72 Q HA -0.207 4.133 4.340 0.000 0.000 0.272 72 Q C -0.555 175.433 176.000 -0.021 0.000 1.157 72 Q CA 1.406 57.194 55.803 -0.024 0.000 0.935 72 Q CB -1.293 27.433 28.738 -0.021 0.000 1.338 72 Q HN 0.536 nan 8.270 nan 0.000 0.494 73 Q N -0.258 119.531 119.800 -0.018 0.000 2.207 73 Q HA 0.844 5.184 4.340 0.000 0.000 0.237 73 Q C -0.625 175.366 176.000 -0.016 0.000 0.998 73 Q CA -0.590 55.209 55.803 -0.006 0.000 0.951 73 Q CB 1.212 29.953 28.738 0.006 0.000 1.213 73 Q HN 0.304 nan 8.270 nan 0.000 0.499 74 I N -0.390 120.188 120.570 0.013 0.000 3.095 74 I HA 0.365 4.535 4.170 0.000 0.000 0.310 74 I C -1.079 175.106 176.117 0.112 0.000 1.196 74 I CA -0.725 60.583 61.300 0.013 0.000 0.985 74 I CB 1.888 39.875 38.000 -0.021 0.000 1.250 74 I HN 0.557 nan 8.210 nan 0.000 0.446 75 L N 4.729 126.061 121.223 0.180 0.000 2.453 75 L HA 0.342 4.682 4.340 0.000 0.000 0.261 75 L C -2.121 174.996 176.870 0.412 0.000 1.179 75 L CA -1.473 53.534 54.840 0.279 0.000 0.813 75 L CB 0.284 42.525 42.059 0.303 0.000 1.110 75 L HN 0.329 nan 8.230 nan 0.000 0.466 76 P HA -0.033 nan 4.420 nan 0.000 0.266 76 P C 0.181 177.328 177.300 -0.254 0.000 1.195 76 P CA -0.040 63.077 63.100 0.027 0.000 0.768 76 P CB 0.479 32.173 31.700 -0.011 0.000 0.838 77 K N 2.406 122.431 120.400 -0.624 0.000 2.127 77 K HA -0.253 4.068 4.320 0.000 0.000 0.208 77 K C 1.217 177.229 176.600 -0.979 0.000 1.047 77 K CA 2.026 57.418 56.287 -1.492 0.000 0.927 77 K CB -0.052 31.817 32.500 -1.052 0.000 0.716 77 K HN 0.458 nan 8.250 nan 0.000 0.450 78 E N 0.247 120.177 120.200 -0.449 0.000 2.150 78 E HA -0.166 4.184 4.350 0.000 0.000 0.193 78 E C 1.599 178.138 176.600 -0.101 0.000 0.985 78 E CA 1.061 57.329 56.400 -0.219 0.000 0.814 78 E CB -0.117 29.507 29.700 -0.126 0.000 0.752 78 E HN 0.387 nan 8.360 nan 0.000 0.466 79 Q N -0.403 119.362 119.800 -0.058 0.000 2.403 79 Q HA 0.009 4.349 4.340 0.000 0.000 0.203 79 Q C -0.464 175.696 176.000 0.267 0.000 0.932 79 Q CA -0.214 55.649 55.803 0.100 0.000 0.945 79 Q CB 0.202 29.009 28.738 0.115 0.000 1.045 79 Q HN 0.235 nan 8.270 nan 0.000 0.511 80 W N 1.497 122.822 121.300 0.041 0.000 2.190 80 W HA 0.105 4.765 4.660 0.000 0.000 0.330 80 W C 0.349 176.925 176.519 0.094 0.000 1.299 80 W CA -0.951 56.426 57.345 0.054 0.000 1.215 80 W CB -0.050 29.431 29.460 0.035 0.000 1.147 80 W HN -0.211 nan 8.180 nan 0.000 0.563 81 T N 4.971 119.738 114.554 0.355 0.000 2.784 81 T HA 0.071 4.421 4.350 0.000 0.000 0.291 81 T C 0.422 175.342 174.700 0.366 0.000 0.942 81 T CA -0.217 62.075 62.100 0.321 0.000 1.161 81 T CB -0.028 69.050 68.868 0.350 0.000 0.885 81 T HN 0.030 nan 8.240 nan 0.000 0.534 82 K N 2.843 123.382 120.400 0.232 0.000 2.322 82 K HA 0.085 4.405 4.320 0.000 0.000 0.283 82 K C 0.774 177.381 176.600 0.011 0.000 1.042 82 K CA -0.513 55.868 56.287 0.157 0.000 0.958 82 K CB 0.692 33.251 32.500 0.098 0.000 0.984 82 K HN 0.584 nan 8.250 nan 0.000 0.473 83 Y N 3.384 123.487 120.300 -0.328 0.000 2.139 83 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 83 Y C 1.370 177.054 175.900 -0.360 0.000 1.179 83 Y CA 2.070 59.692 58.100 -0.797 0.000 1.161 83 Y CB 0.098 38.116 38.460 -0.737 0.000 0.970 83 Y HN 0.671 nan 8.280 nan 0.000 0.511 84 E N 0.288 120.335 120.200 -0.255 0.000 2.110 84 E HA -0.194 4.157 4.350 0.000 0.000 0.193 84 E C 1.493 177.980 176.600 -0.187 0.000 0.988 84 E CA 1.667 57.926 56.400 -0.236 0.000 0.804 84 E CB -0.258 29.409 29.700 -0.055 0.000 0.745 84 E HN 0.816 nan 8.360 nan 0.000 0.458 85 E N 0.659 120.796 120.200 -0.105 0.000 2.496 85 E HA 0.019 4.369 4.350 0.000 0.000 0.200 85 E C -0.392 176.208 176.600 0.001 0.000 1.016 85 E CA -0.126 56.252 56.400 -0.038 0.000 0.962 85 E CB 0.081 29.786 29.700 0.009 0.000 1.071 85 E HN 0.003 nan 8.360 nan 0.000 0.457 86 D N 2.688 123.060 120.400 -0.045 0.000 2.402 86 D HA 0.019 4.659 4.640 0.000 0.000 0.235 86 D C -0.528 175.809 176.300 0.062 0.000 1.226 86 D CA -0.163 53.880 54.000 0.072 0.000 0.918 86 D CB 0.576 41.457 40.800 0.135 0.000 1.043 86 D HN -0.020 nan 8.370 nan 0.000 0.506 87 K N 2.163 122.632 120.400 0.116 0.000 2.378 87 K HA 0.009 4.329 4.320 0.000 0.000 0.288 87 K C 0.291 176.998 176.600 0.180 0.000 1.057 87 K CA -0.187 56.179 56.287 0.131 0.000 0.971 87 K CB 1.125 33.717 32.500 0.152 0.000 0.975 87 K HN 0.175 nan 8.250 nan 0.000 0.475 88 S N 4.176 119.928 115.700 0.087 0.000 4.183 88 S HA 0.025 4.495 4.470 0.000 0.000 0.195 88 S C 1.274 175.876 174.600 0.002 0.000 1.421 88 S CA -0.637 57.564 58.200 0.002 0.000 0.920 88 S CB -0.527 62.665 63.200 -0.014 0.000 1.525 88 S HN 0.498 nan 8.310 nan 0.000 0.447 89 Y N 1.418 121.765 120.300 0.078 0.000 2.274 89 Y HA 0.032 4.582 4.550 0.000 0.000 0.290 89 Y C 1.434 177.460 175.900 0.211 0.000 1.145 89 Y CA 0.916 59.092 58.100 0.126 0.000 1.203 89 Y CB -0.387 38.135 38.460 0.103 0.000 0.984 89 Y HN 0.462 nan 8.280 nan 0.000 0.533 90 L N 0.002 121.023 121.223 -0.336 0.000 2.341 90 L HA -0.057 4.283 4.340 0.000 0.000 0.214 90 L C 2.467 179.371 176.870 0.057 0.000 1.115 90 L CA 1.064 55.856 54.840 -0.079 0.000 0.820 90 L CB -0.323 41.552 42.059 -0.306 0.000 0.944 90 L HN 0.236 nan 8.230 nan 0.000 0.452 91 E N 0.853 121.038 120.200 -0.025 0.000 2.082 91 E HA -0.253 4.097 4.350 0.000 0.000 0.215 91 E C -0.723 175.867 176.600 -0.017 0.000 1.048 91 E CA 2.481 58.870 56.400 -0.019 0.000 0.869 91 E CB -0.896 28.788 29.700 -0.027 0.000 0.773 91 E HN 0.285 nan 8.360 nan 0.000 0.466 92 P HA -0.150 nan 4.420 nan 0.000 0.218 92 P C 0.884 178.071 177.300 -0.189 0.000 1.149 92 P CA 1.470 64.470 63.100 -0.167 0.000 0.817 92 P CB -0.179 31.353 31.700 -0.280 0.000 0.785 93 Y N -0.134 120.172 120.300 0.010 0.000 2.133 93 Y HA -0.114 4.436 4.550 0.000 0.000 0.287 93 Y C 2.593 178.495 175.900 0.003 0.000 1.134 93 Y CA 0.835 58.944 58.100 0.015 0.000 1.133 93 Y CB -1.524 36.955 38.460 0.032 0.000 0.987 93 Y HN -0.155 nan 8.280 nan 0.000 0.502 94 L N 0.618 121.929 121.223 0.147 0.000 2.083 94 L HA -0.162 4.178 4.340 0.000 0.000 0.209 94 L C 2.234 179.126 176.870 0.037 0.000 1.083 94 L CA 1.783 56.665 54.840 0.070 0.000 0.752 94 L CB -0.615 41.463 42.059 0.033 0.000 0.899 94 L HN 0.099 nan 8.230 nan 0.000 0.433 95 K N -0.924 119.487 120.400 0.019 0.000 2.097 95 K HA -0.214 4.106 4.320 0.000 0.000 0.205 95 K C 2.079 178.683 176.600 0.007 0.000 1.050 95 K CA 1.279 57.569 56.287 0.004 0.000 0.938 95 K CB 0.005 32.498 32.500 -0.012 0.000 0.718 95 K HN 0.181 nan 8.250 nan 0.000 0.442 96 E N 0.079 120.283 120.200 0.007 0.000 2.150 96 E HA -0.097 4.253 4.350 0.000 0.000 0.193 96 E C 1.668 178.286 176.600 0.030 0.000 0.985 96 E CA 0.870 57.278 56.400 0.012 0.000 0.814 96 E CB 0.019 29.720 29.700 0.002 0.000 0.752 96 E HN 0.103 nan 8.360 nan 0.000 0.466 97 V N 0.413 120.353 119.914 0.043 0.000 2.358 97 V HA -0.199 3.921 4.120 0.000 0.000 0.246 97 V C 2.287 178.398 176.094 0.029 0.000 1.047 97 V CA 1.572 63.896 62.300 0.040 0.000 1.035 97 V CB -0.381 31.470 31.823 0.047 0.000 0.658 97 V HN 0.253 nan 8.190 nan 0.000 0.452 98 I N -0.649 119.936 120.570 0.026 0.000 2.315 98 I HA -0.190 3.980 4.170 0.000 0.000 0.248 98 I C 2.736 178.868 176.117 0.025 0.000 1.117 98 I CA 1.359 62.673 61.300 0.023 0.000 1.404 98 I CB -0.411 37.600 38.000 0.019 0.000 1.071 98 I HN 0.149 nan 8.210 nan 0.000 0.419 99 R N 0.648 121.162 120.500 0.023 0.000 2.091 99 R HA -0.198 4.142 4.340 0.000 0.000 0.238 99 R C 2.194 178.515 176.300 0.034 0.000 1.136 99 R CA 1.716 57.832 56.100 0.026 0.000 0.959 99 R CB -0.210 30.102 30.300 0.019 0.000 0.856 99 R HN 0.460 nan 8.270 nan 0.000 0.437 100 E N -0.369 119.850 120.200 0.031 0.000 2.072 100 E HA -0.172 4.178 4.350 0.000 0.000 0.191 100 E C 2.118 178.740 176.600 0.037 0.000 0.985 100 E CA 0.660 57.080 56.400 0.032 0.000 0.801 100 E CB -0.054 29.660 29.700 0.024 0.000 0.750 100 E HN 0.198 nan 8.360 nan 0.000 0.452 101 R N 1.202 121.722 120.500 0.033 0.000 2.083 101 R HA -0.150 4.190 4.340 0.000 0.000 0.237 101 R C 2.076 178.405 176.300 0.047 0.000 1.137 101 R CA 1.342 57.463 56.100 0.035 0.000 0.951 101 R CB 0.087 30.404 30.300 0.028 0.000 0.851 101 R HN -0.019 nan 8.270 nan 0.000 0.434 102 K N 0.306 120.733 120.400 0.046 0.000 2.147 102 K HA -0.209 4.111 4.320 0.000 0.000 0.205 102 K C 1.956 178.600 176.600 0.073 0.000 1.049 102 K CA 1.499 57.816 56.287 0.049 0.000 0.936 102 K CB -0.105 32.417 32.500 0.037 0.000 0.722 102 K HN 0.399 nan 8.250 nan 0.000 0.446 103 E N 1.315 121.570 120.200 0.093 0.000 2.028 103 E HA -0.170 4.180 4.350 0.000 0.000 0.191 103 E C 2.051 178.788 176.600 0.227 0.000 0.988 103 E CA 1.000 57.495 56.400 0.158 0.000 0.799 103 E CB 0.096 29.883 29.700 0.146 0.000 0.755 103 E HN 0.150 nan 8.360 nan 0.000 0.447 104 R N 0.271 120.860 120.500 0.148 0.000 2.103 104 R HA -0.184 4.156 4.340 0.000 0.000 0.242 104 R C 2.364 178.762 176.300 0.163 0.000 1.142 104 R CA 1.979 58.161 56.100 0.137 0.000 0.960 104 R CB -0.202 30.135 30.300 0.061 0.000 0.858 104 R HN 0.356 nan 8.270 nan 0.000 0.439 105 E N -0.157 120.111 120.200 0.114 0.000 2.152 105 E HA -0.146 4.204 4.350 0.000 0.000 0.192 105 E C 1.869 178.520 176.600 0.084 0.000 0.983 105 E CA 0.620 57.071 56.400 0.086 0.000 0.818 105 E CB 0.128 29.861 29.700 0.055 0.000 0.758 105 E HN 0.215 nan 8.360 nan 0.000 0.467 106 E N -0.065 120.188 120.200 0.089 0.000 2.150 106 E HA -0.157 4.193 4.350 0.000 0.000 0.193 106 E C 1.526 178.123 176.600 -0.004 0.000 0.985 106 E CA 0.764 57.179 56.400 0.025 0.000 0.814 106 E CB -0.260 29.442 29.700 0.003 0.000 0.752 106 E HN 0.392 nan 8.360 nan 0.000 0.466 107 W N 1.011 122.312 121.300 0.002 0.000 2.418 107 W HA 0.003 4.663 4.660 0.000 0.000 0.292 107 W C 2.159 178.679 176.519 0.002 0.000 1.213 107 W CA 1.412 58.758 57.345 0.002 0.000 1.283 107 W CB -0.120 29.341 29.460 0.002 0.000 1.119 107 W HN 0.011 nan 8.180 nan 0.000 0.542 108 A N -0.500 122.457 122.820 0.229 0.000 2.239 108 A HA -0.048 4.272 4.320 0.000 0.000 0.209 108 A C 1.701 179.330 177.584 0.075 0.000 1.171 108 A CA 1.011 53.132 52.037 0.141 0.000 0.768 108 A CB -0.425 18.638 19.000 0.105 0.000 0.790 108 A HN 0.300 nan 8.150 nan 0.000 0.478 109 K N 0.231 120.656 120.400 0.041 0.000 2.244 109 K HA 0.028 4.348 4.320 0.000 0.000 0.200 109 K C 0.857 177.444 176.600 -0.022 0.000 1.052 109 K CA 0.372 56.660 56.287 0.001 0.000 0.980 109 K CB 0.109 32.598 32.500 -0.019 0.000 0.838 109 K HN 0.565 nan 8.250 nan 0.000 0.481 110 K N 0.000 120.366 120.400 -0.057 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 110 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543