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 1p1l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHNFIYITAP SLEEAERIAK RLLEKKLAAC VNIFPIKSFF WWEGKIEAAT DATA SEQUENCE EFAMIVKTRS EKFAEVRDEV KAMHSYTTPC ICAIPIERGL KEFLDWIDET DATA SEQUENCE VE 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 0.000 176.020 176.300 -0.467 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.264 0.000 0.988 1 M CB 0.000 32.418 32.600 -0.304 0.000 1.302 2 H N 1.569 120.640 119.070 0.002 0.000 2.637 2 H HA 0.658 5.213 4.556 -0.001 0.000 0.363 2 H C -1.174 174.155 175.328 0.003 0.000 1.131 2 H CA -0.507 55.550 56.048 0.016 0.000 1.183 2 H CB 1.755 31.528 29.762 0.019 0.000 1.637 2 H HN 0.246 nan 8.280 nan 0.000 0.531 3 N N 1.041 119.848 118.700 0.179 0.000 2.610 3 N HA 0.277 5.016 4.740 -0.001 0.000 0.264 3 N C -1.653 174.071 175.510 0.356 0.000 1.348 3 N CA -0.737 52.400 53.050 0.145 0.000 0.819 3 N CB 1.310 39.865 38.487 0.113 0.000 1.521 3 N HN 0.357 nan 8.380 nan 0.000 0.497 4 F N 0.357 120.400 119.950 0.155 0.000 2.411 4 F HA 0.508 5.035 4.527 0.000 0.000 0.352 4 F C 0.072 175.989 175.800 0.195 0.000 1.123 4 F CA -1.128 56.980 58.000 0.180 0.000 1.044 4 F CB 1.307 40.414 39.000 0.179 0.000 1.135 4 F HN 0.178 nan 8.300 nan 0.000 0.461 5 I N 4.987 125.783 120.570 0.376 0.000 2.312 5 I HA 0.115 4.284 4.170 -0.001 0.000 0.290 5 I C -0.793 175.492 176.117 0.279 0.000 1.008 5 I CA -0.746 60.746 61.300 0.320 0.000 1.226 5 I CB 0.893 39.062 38.000 0.282 0.000 1.371 5 I HN 0.484 nan 8.210 nan 0.000 0.468 6 Y N 8.141 128.540 120.300 0.165 0.000 2.326 6 Y HA 0.671 5.221 4.550 -0.001 0.000 0.337 6 Y C -0.538 175.414 175.900 0.087 0.000 1.023 6 Y CA -0.342 57.828 58.100 0.116 0.000 1.143 6 Y CB 0.732 39.269 38.460 0.128 0.000 1.183 6 Y HN 0.366 nan 8.280 nan 0.000 0.485 7 I N 4.378 124.732 120.570 -0.360 0.000 2.894 7 I HA 0.404 4.574 4.170 -0.001 0.000 0.302 7 I C -0.731 175.149 176.117 -0.395 0.000 1.188 7 I CA -0.992 60.159 61.300 -0.248 0.000 1.014 7 I CB 2.764 40.702 38.000 -0.104 0.000 1.242 7 I HN 0.583 nan 8.210 nan 0.000 0.430 8 T N 1.226 115.661 114.554 -0.197 0.000 2.885 8 T HA 0.917 5.267 4.350 -0.001 0.000 0.285 8 T C -0.664 174.040 174.700 0.007 0.000 1.019 8 T CA -0.701 61.321 62.100 -0.130 0.000 1.010 8 T CB 2.035 70.887 68.868 -0.027 0.000 1.022 8 T HN 0.807 nan 8.240 nan 0.000 0.466 9 A N 3.348 126.156 122.820 -0.020 0.000 2.454 9 A HA 0.846 5.166 4.320 -0.001 0.000 0.302 9 A C -2.024 175.580 177.584 0.034 0.000 1.079 9 A CA -2.115 49.835 52.037 -0.146 0.000 0.731 9 A CB 1.437 20.290 19.000 -0.245 0.000 1.299 9 A HN 0.616 nan 8.150 nan 0.000 0.413 10 P HA -0.045 nan 4.420 nan 0.000 0.221 10 P C 0.455 177.859 177.300 0.174 0.000 1.150 10 P CA 1.710 64.916 63.100 0.176 0.000 0.800 10 P CB 0.197 31.997 31.700 0.167 0.000 0.787 11 S N -2.415 113.289 115.700 0.008 0.000 2.625 11 S HA 0.311 4.781 4.470 -0.001 0.000 0.271 11 S C 0.455 174.602 174.600 -0.756 0.000 1.161 11 S CA -0.807 57.287 58.200 -0.176 0.000 0.820 11 S CB 0.902 64.015 63.200 -0.144 0.000 1.137 11 S HN -0.090 nan 8.310 nan 0.000 0.470 12 L N 1.387 121.819 121.223 -1.319 0.000 2.046 12 L HA 0.100 4.439 4.340 -0.001 0.000 0.208 12 L C 2.486 179.034 176.870 -0.536 0.000 1.077 12 L CA 2.488 56.605 54.840 -1.205 0.000 0.747 12 L CB -1.008 40.509 42.059 -0.904 0.000 0.896 12 L HN 1.028 nan 8.230 nan 0.000 0.432 13 E N -0.483 119.492 120.200 -0.374 0.000 2.058 13 E HA -0.336 4.013 4.350 -0.001 0.000 0.194 13 E C 2.123 178.585 176.600 -0.230 0.000 0.997 13 E CA 1.759 58.016 56.400 -0.237 0.000 0.801 13 E CB -0.202 29.395 29.700 -0.172 0.000 0.746 13 E HN 0.709 nan 8.360 nan 0.000 0.450 14 E N -0.309 119.735 120.200 -0.259 0.000 2.107 14 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 14 E C 1.890 178.324 176.600 -0.278 0.000 0.982 14 E CA 0.928 57.168 56.400 -0.267 0.000 0.809 14 E CB -0.145 29.365 29.700 -0.316 0.000 0.756 14 E HN 0.353 nan 8.360 nan 0.000 0.459 15 A N 1.251 123.893 122.820 -0.295 0.000 1.877 15 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 15 A C 1.938 179.412 177.584 -0.182 0.000 1.186 15 A CA 1.748 53.642 52.037 -0.238 0.000 0.620 15 A CB -0.529 18.329 19.000 -0.237 0.000 0.822 15 A HN 0.356 nan 8.150 nan 0.000 0.443 16 E N -0.893 119.195 120.200 -0.186 0.000 2.150 16 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 16 E C 2.263 178.796 176.600 -0.111 0.000 0.985 16 E CA 0.891 57.215 56.400 -0.127 0.000 0.814 16 E CB -0.175 29.451 29.700 -0.123 0.000 0.752 16 E HN 0.606 nan 8.360 nan 0.000 0.466 17 R N 1.064 121.484 120.500 -0.134 0.000 2.081 17 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 17 R C 2.283 178.517 176.300 -0.110 0.000 1.131 17 R CA 1.128 57.158 56.100 -0.117 0.000 0.960 17 R CB -0.124 30.096 30.300 -0.133 0.000 0.856 17 R HN 0.132 nan 8.270 nan 0.000 0.436 18 I N 0.513 121.002 120.570 -0.135 0.000 2.252 18 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 18 I C 2.546 178.613 176.117 -0.083 0.000 1.102 18 I CA 1.160 62.389 61.300 -0.118 0.000 1.385 18 I CB -0.367 37.546 38.000 -0.146 0.000 1.064 18 I HN 0.294 nan 8.210 nan 0.000 0.414 19 A N 0.969 123.742 122.820 -0.078 0.000 1.877 19 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 19 A C 2.310 179.872 177.584 -0.036 0.000 1.186 19 A CA 1.664 53.673 52.037 -0.048 0.000 0.620 19 A CB -0.445 18.531 19.000 -0.039 0.000 0.822 19 A HN 0.311 nan 8.150 nan 0.000 0.443 20 K N -0.938 119.436 120.400 -0.043 0.000 2.148 20 K HA -0.121 4.199 4.320 -0.001 0.000 0.204 20 K C 2.331 178.911 176.600 -0.035 0.000 1.050 20 K CA 1.380 57.648 56.287 -0.032 0.000 0.942 20 K CB -0.128 32.350 32.500 -0.037 0.000 0.724 20 K HN 0.483 nan 8.250 nan 0.000 0.446 21 R N 1.226 121.698 120.500 -0.046 0.000 2.075 21 R HA -0.057 4.282 4.340 -0.001 0.000 0.232 21 R C 2.106 178.382 176.300 -0.041 0.000 1.126 21 R CA 0.963 57.036 56.100 -0.045 0.000 0.963 21 R CB -0.139 30.128 30.300 -0.055 0.000 0.858 21 R HN 0.095 nan 8.270 nan 0.000 0.435 22 L N 0.482 121.681 121.223 -0.041 0.000 2.046 22 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 22 L C 2.377 179.228 176.870 -0.032 0.000 1.077 22 L CA 1.135 55.953 54.840 -0.037 0.000 0.747 22 L CB -0.409 41.631 42.059 -0.032 0.000 0.896 22 L HN 0.269 nan 8.230 nan 0.000 0.432 23 L N -0.525 120.684 121.223 -0.024 0.000 2.056 23 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 23 L C 2.528 179.384 176.870 -0.024 0.000 1.078 23 L CA 1.288 56.117 54.840 -0.020 0.000 0.749 23 L CB -0.516 41.544 42.059 0.002 0.000 0.901 23 L HN 0.269 nan 8.230 nan 0.000 0.433 24 E N 0.028 120.215 120.200 -0.022 0.000 2.153 24 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 24 E C 1.591 178.174 176.600 -0.027 0.000 0.988 24 E CA 0.753 57.139 56.400 -0.022 0.000 0.811 24 E CB 0.094 29.780 29.700 -0.022 0.000 0.746 24 E HN 0.267 nan 8.360 nan 0.000 0.466 25 K N 0.466 120.847 120.400 -0.032 0.000 2.444 25 K HA 0.036 4.356 4.320 -0.001 0.000 0.193 25 K C 0.019 176.595 176.600 -0.040 0.000 1.024 25 K CA 0.131 56.397 56.287 -0.035 0.000 1.077 25 K CB 0.525 33.003 32.500 -0.037 0.000 0.833 25 K HN -0.047 nan 8.250 nan 0.000 0.517 26 K N 0.328 120.701 120.400 -0.045 0.000 3.117 26 K HA -0.176 4.144 4.320 -0.001 0.000 0.269 26 K C 0.610 177.173 176.600 -0.060 0.000 1.098 26 K CA 0.439 56.690 56.287 -0.060 0.000 0.785 26 K CB -2.347 30.118 32.500 -0.059 0.000 1.242 26 K HN 0.244 nan 8.250 nan 0.000 0.491 27 L N -1.231 119.962 121.223 -0.050 0.000 2.567 27 L HA 0.229 4.569 4.340 -0.001 0.000 0.225 27 L C 0.896 177.746 176.870 -0.034 0.000 1.119 27 L CA 0.553 55.367 54.840 -0.042 0.000 0.871 27 L CB 0.233 42.268 42.059 -0.040 0.000 1.036 27 L HN 0.376 nan 8.230 nan 0.000 0.459 28 A N -1.340 121.451 122.820 -0.049 0.000 2.610 28 A HA 0.743 5.062 4.320 -0.001 0.000 0.291 28 A C -0.090 177.433 177.584 -0.102 0.000 1.086 28 A CA 0.172 52.183 52.037 -0.044 0.000 0.677 28 A CB 1.002 20.002 19.000 -0.000 0.000 1.278 28 A HN -0.074 nan 8.150 nan 0.000 0.414 29 A N -0.845 121.887 122.820 -0.147 0.000 2.055 29 A HA 0.529 4.848 4.320 -0.001 0.000 0.205 29 A C 0.768 178.352 177.584 0.001 0.000 1.235 29 A CA 1.076 52.930 52.037 -0.305 0.000 0.822 29 A CB -0.469 18.023 19.000 -0.848 0.000 0.903 29 A HN 2.022 nan 8.150 nan 0.000 0.473 30 C N -0.722 118.654 119.300 0.126 0.000 2.985 30 C HA 0.693 5.152 4.460 -0.001 0.000 0.314 30 C C -1.694 173.380 174.990 0.141 0.000 1.215 30 C CA -0.512 58.656 59.018 0.249 0.000 1.414 30 C CB 1.186 29.203 27.740 0.461 0.000 1.842 30 C HN 0.322 nan 8.230 nan 0.000 0.477 31 V N 5.142 125.121 119.914 0.109 0.000 2.686 31 V HA 0.490 4.609 4.120 -0.001 0.000 0.306 31 V C -0.521 175.611 176.094 0.062 0.000 1.065 31 V CA -0.458 61.876 62.300 0.057 0.000 0.894 31 V CB 1.971 33.813 31.823 0.031 0.000 1.004 31 V HN 0.910 nan 8.190 nan 0.000 0.424 32 N N 4.474 123.208 118.700 0.057 0.000 2.372 32 N HA 0.755 5.495 4.740 -0.001 0.000 0.291 32 N C -1.250 174.364 175.510 0.173 0.000 1.024 32 N CA -0.624 52.492 53.050 0.109 0.000 0.873 32 N CB 2.185 40.732 38.487 0.100 0.000 1.206 32 N HN 0.535 nan 8.380 nan 0.000 0.486 33 I N 2.674 123.366 120.570 0.204 0.000 2.569 33 I HA 0.562 4.731 4.170 -0.001 0.000 0.296 33 I C -1.053 175.295 176.117 0.386 0.000 1.028 33 I CA -0.968 60.451 61.300 0.199 0.000 1.082 33 I CB 1.184 39.245 38.000 0.103 0.000 1.264 33 I HN 0.508 nan 8.210 nan 0.000 0.429 34 F N 4.633 124.666 119.950 0.139 0.000 2.665 34 F HA 0.660 5.186 4.527 -0.001 0.000 0.308 34 F C -3.108 172.690 175.800 -0.003 0.000 1.112 34 F CA -2.342 55.721 58.000 0.105 0.000 0.972 34 F CB 1.173 40.206 39.000 0.056 0.000 1.295 34 F HN 0.088 nan 8.300 nan 0.000 0.440 35 P HA 0.464 nan 4.420 nan 0.000 0.275 35 P C -0.814 176.358 177.300 -0.215 0.000 1.228 35 P CA 0.058 62.825 63.100 -0.556 0.000 0.786 35 P CB 1.950 33.339 31.700 -0.518 0.000 0.927 36 I N -2.117 118.280 120.570 -0.289 0.000 3.195 36 I HA 0.631 4.800 4.170 -0.001 0.000 0.313 36 I C -1.106 174.969 176.117 -0.070 0.000 1.237 36 I CA -1.550 59.706 61.300 -0.074 0.000 0.963 36 I CB 2.862 40.845 38.000 -0.028 0.000 1.278 36 I HN 0.109 nan 8.210 nan 0.000 0.460 37 K N 2.055 122.475 120.400 0.034 0.000 2.323 37 K HA 0.646 4.965 4.320 -0.001 0.000 0.259 37 K C -1.259 175.402 176.600 0.100 0.000 0.947 37 K CA -0.336 55.968 56.287 0.029 0.000 0.819 37 K CB 1.864 34.418 32.500 0.089 0.000 1.109 37 K HN 0.814 nan 8.250 nan 0.000 0.429 38 S N 2.939 118.639 115.700 -0.000 0.000 2.537 38 S HA 0.611 5.080 4.470 -0.001 0.000 0.301 38 S C -1.234 173.296 174.600 -0.117 0.000 1.092 38 S CA -0.584 57.691 58.200 0.126 0.000 1.048 38 S CB 0.612 63.949 63.200 0.228 0.000 1.053 38 S HN 0.423 nan 8.310 nan 0.000 0.501 39 F N 2.634 122.688 119.950 0.174 0.000 2.539 39 F HA 0.666 5.193 4.527 -0.001 0.000 0.318 39 F C -0.573 175.341 175.800 0.190 0.000 1.135 39 F CA -0.907 57.117 58.000 0.041 0.000 0.915 39 F CB 1.379 40.402 39.000 0.038 0.000 1.176 39 F HN 0.610 nan 8.300 nan 0.000 0.440 40 F N 0.432 120.513 119.950 0.217 0.000 2.654 40 F HA 0.462 4.989 4.527 -0.001 0.000 0.308 40 F C -1.609 174.357 175.800 0.278 0.000 1.108 40 F CA -1.746 56.392 58.000 0.230 0.000 0.957 40 F CB 1.256 40.340 39.000 0.141 0.000 1.309 40 F HN 0.511 nan 8.300 nan 0.000 0.446 41 W N 5.187 126.695 121.300 0.347 0.000 2.335 41 W HA 0.328 4.987 4.660 -0.001 0.000 0.306 41 W C -1.914 174.873 176.519 0.447 0.000 1.216 41 W CA -0.925 56.578 57.345 0.263 0.000 1.237 41 W CB 1.102 30.669 29.460 0.178 0.000 1.243 41 W HN 0.830 nan 8.180 nan 0.000 0.493 42 W N 7.899 129.124 121.300 -0.125 0.000 3.211 42 W HA 0.191 4.850 4.660 -0.001 0.000 0.335 42 W C -0.318 176.096 176.519 -0.174 0.000 1.113 42 W CA -0.566 56.787 57.345 0.012 0.000 1.235 42 W CB 1.018 30.594 29.460 0.193 0.000 1.365 42 W HN 0.592 nan 8.180 nan 0.000 0.476 43 E N 3.409 123.123 120.200 -0.811 0.000 2.210 43 E HA -0.209 4.141 4.350 -0.001 0.000 0.201 43 E C 0.909 177.274 176.600 -0.391 0.000 1.339 43 E CA 1.162 57.181 56.400 -0.634 0.000 0.699 43 E CB -1.328 27.983 29.700 -0.648 0.000 1.126 43 E HN 0.995 nan 8.360 nan 0.000 0.355 44 G N 0.688 109.302 108.800 -0.309 0.000 2.155 44 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.257 44 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.257 44 G C 0.133 174.587 174.900 -0.743 0.000 0.983 44 G CA 1.210 46.166 45.100 -0.240 0.000 0.676 44 G HN 0.602 nan 8.290 nan 0.000 0.528 45 K N -1.239 118.400 120.400 -1.269 0.000 2.579 45 K HA 0.714 5.033 4.320 -0.001 0.000 0.284 45 K C -0.802 175.178 176.600 -1.033 0.000 0.990 45 K CA -1.394 54.216 56.287 -1.127 0.000 0.880 45 K CB 1.316 33.517 32.500 -0.499 0.000 1.488 45 K HN 0.098 nan 8.250 nan 0.000 0.425 46 I N 1.740 121.958 120.570 -0.586 0.000 2.395 46 I HA 0.163 4.332 4.170 -0.001 0.000 0.289 46 I C -0.151 175.790 176.117 -0.293 0.000 1.023 46 I CA -0.244 60.904 61.300 -0.253 0.000 1.350 46 I CB 1.139 39.155 38.000 0.027 0.000 1.409 46 I HN 0.494 nan 8.210 nan 0.000 0.507 47 E N 5.188 125.094 120.200 -0.489 0.000 2.238 47 E HA 0.738 5.087 4.350 -0.001 0.000 0.267 47 E C -1.050 175.051 176.600 -0.831 0.000 0.887 47 E CA -0.979 55.040 56.400 -0.635 0.000 0.769 47 E CB 2.434 31.687 29.700 -0.746 0.000 1.187 47 E HN 0.639 nan 8.360 nan 0.000 0.416 48 A N 1.460 123.912 122.820 -0.614 0.000 2.365 48 A HA 0.887 5.206 4.320 -0.001 0.000 0.318 48 A C -1.118 176.199 177.584 -0.444 0.000 1.091 48 A CA -0.399 51.180 52.037 -0.764 0.000 0.763 48 A CB 1.601 20.038 19.000 -0.938 0.000 1.248 48 A HN 0.626 nan 8.150 nan 0.000 0.442 49 A N 0.781 123.399 122.820 -0.335 0.000 2.604 49 A HA 0.754 5.073 4.320 -0.001 0.000 0.295 49 A C -0.348 177.179 177.584 -0.095 0.000 1.067 49 A CA -0.416 51.544 52.037 -0.128 0.000 0.683 49 A CB 0.825 19.836 19.000 0.019 0.000 1.281 49 A HN 0.852 nan 8.150 nan 0.000 0.407 50 T N 1.768 116.289 114.554 -0.055 0.000 2.856 50 T HA 0.575 4.924 4.350 -0.001 0.000 0.292 50 T C -0.091 174.599 174.700 -0.016 0.000 0.980 50 T CA 0.119 62.181 62.100 -0.063 0.000 1.091 50 T CB 0.595 69.428 68.868 -0.057 0.000 0.936 50 T HN 0.634 nan 8.240 nan 0.000 0.503 51 E N 0.650 120.798 120.200 -0.087 0.000 2.433 51 E HA 0.559 4.908 4.350 -0.001 0.000 0.264 51 E C -1.520 174.924 176.600 -0.260 0.000 0.960 51 E CA -0.810 55.595 56.400 0.008 0.000 0.866 51 E CB 1.539 31.283 29.700 0.074 0.000 1.615 51 E HN 0.370 nan 8.360 nan 0.000 0.442 52 F N 0.708 120.599 119.950 -0.098 0.000 2.539 52 F HA 0.526 5.052 4.527 -0.001 0.000 0.318 52 F C -0.034 175.569 175.800 -0.328 0.000 1.135 52 F CA -0.658 57.227 58.000 -0.192 0.000 0.915 52 F CB 1.893 40.803 39.000 -0.150 0.000 1.176 52 F HN 0.444 nan 8.300 nan 0.000 0.440 53 A N 4.782 127.305 122.820 -0.495 0.000 2.302 53 A HA 0.893 5.213 4.320 -0.001 0.000 0.285 53 A C -0.569 176.654 177.584 -0.602 0.000 1.105 53 A CA -0.486 51.109 52.037 -0.736 0.000 0.816 53 A CB 0.625 18.954 19.000 -1.119 0.000 1.067 53 A HN 0.794 nan 8.150 nan 0.000 0.489 54 M N 1.761 121.057 119.600 -0.508 0.000 2.393 54 M HA 0.459 4.939 4.480 -0.001 0.000 0.299 54 M C -1.264 174.948 176.300 -0.146 0.000 1.103 54 M CA 0.134 55.295 55.300 -0.232 0.000 0.910 54 M CB 2.093 34.593 32.600 -0.167 0.000 1.659 54 M HN 0.487 nan 8.290 nan 0.000 0.445 55 I N 3.276 123.849 120.570 0.005 0.000 2.390 55 I HA 0.374 4.543 4.170 -0.001 0.000 0.283 55 I C -0.780 175.303 176.117 -0.055 0.000 1.016 55 I CA -0.888 60.419 61.300 0.011 0.000 1.151 55 I CB 1.567 39.548 38.000 -0.032 0.000 1.293 55 I HN 0.359 nan 8.210 nan 0.000 0.458 56 V N 7.176 127.095 119.914 0.009 0.000 2.364 56 V HA 0.268 4.388 4.120 -0.001 0.000 0.272 56 V C 0.142 176.312 176.094 0.125 0.000 1.036 56 V CA -0.746 61.585 62.300 0.051 0.000 0.880 56 V CB 1.046 32.914 31.823 0.075 0.000 0.991 56 V HN 0.610 nan 8.190 nan 0.000 0.460 57 K N 3.492 123.975 120.400 0.139 0.000 2.234 57 K HA 0.722 5.041 4.320 -0.001 0.000 0.277 57 K C -0.145 176.582 176.600 0.213 0.000 1.038 57 K CA -0.283 56.196 56.287 0.320 0.000 0.888 57 K CB 1.806 34.552 32.500 0.410 0.000 1.091 57 K HN 0.726 nan 8.250 nan 0.000 0.467 58 T N 1.129 115.829 114.554 0.244 0.000 2.658 58 T HA 0.244 4.593 4.350 -0.001 0.000 0.306 58 T C -1.348 173.464 174.700 0.187 0.000 1.544 58 T CA -0.863 61.320 62.100 0.139 0.000 0.991 58 T CB 0.954 69.875 68.868 0.089 0.000 1.774 58 T HN 0.566 nan 8.240 nan 0.000 0.479 59 R N 1.045 121.603 120.500 0.097 0.000 2.410 59 R HA 0.451 4.791 4.340 -0.001 0.000 0.288 59 R C 1.420 177.735 176.300 0.026 0.000 1.051 59 R CA -0.172 55.934 56.100 0.009 0.000 1.021 59 R CB 0.801 31.059 30.300 -0.069 0.000 1.032 59 R HN 0.590 nan 8.270 nan 0.000 0.481 60 S N 1.984 117.673 115.700 -0.018 0.000 2.387 60 S HA -0.217 4.252 4.470 -0.001 0.000 0.230 60 S C 1.404 176.040 174.600 0.060 0.000 1.035 60 S CA 1.887 60.105 58.200 0.029 0.000 1.014 60 S CB -0.170 63.013 63.200 -0.028 0.000 0.836 60 S HN 0.753 nan 8.310 nan 0.000 0.466 61 E N 0.666 120.874 120.200 0.013 0.000 2.472 61 E HA -0.061 4.289 4.350 -0.001 0.000 0.200 61 E C 1.258 177.889 176.600 0.052 0.000 1.046 61 E CA 0.625 57.042 56.400 0.028 0.000 0.871 61 E CB -0.031 29.664 29.700 -0.009 0.000 0.806 61 E HN 0.187 nan 8.360 nan 0.000 0.533 62 K N 0.116 120.554 120.400 0.063 0.000 2.404 62 K HA 0.046 4.366 4.320 -0.001 0.000 0.194 62 K C 1.211 177.854 176.600 0.073 0.000 1.023 62 K CA -0.090 56.225 56.287 0.047 0.000 1.094 62 K CB -0.200 32.315 32.500 0.025 0.000 0.841 62 K HN 0.180 nan 8.250 nan 0.000 0.523 63 F N 2.528 122.482 119.950 0.007 0.000 2.087 63 F HA -0.316 4.211 4.527 0.000 0.000 0.299 63 F C 2.050 177.857 175.800 0.011 0.000 1.100 63 F CA 1.820 59.831 58.000 0.018 0.000 1.226 63 F CB -0.297 38.716 39.000 0.022 0.000 0.983 63 F HN 0.055 nan 8.300 nan 0.000 0.479 64 A N -0.205 122.556 122.820 -0.099 0.000 1.908 64 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 64 A C 2.001 179.459 177.584 -0.209 0.000 1.181 64 A CA 1.986 53.910 52.037 -0.188 0.000 0.627 64 A CB -0.852 18.140 19.000 -0.012 0.000 0.818 64 A HN 0.479 nan 8.150 nan 0.000 0.445 65 E N -0.483 119.639 120.200 -0.130 0.000 2.072 65 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 65 E C 2.009 178.527 176.600 -0.136 0.000 0.985 65 E CA 1.110 57.446 56.400 -0.107 0.000 0.801 65 E CB -0.427 29.235 29.700 -0.064 0.000 0.750 65 E HN 0.323 nan 8.360 nan 0.000 0.452 66 V N 0.946 120.764 119.914 -0.160 0.000 2.295 66 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 66 V C 2.447 178.412 176.094 -0.215 0.000 1.049 66 V CA 2.025 64.236 62.300 -0.149 0.000 1.024 66 V CB -0.466 31.294 31.823 -0.105 0.000 0.648 66 V HN 0.230 nan 8.190 nan 0.000 0.447 67 R N 0.260 120.521 120.500 -0.399 0.000 2.097 67 R HA -0.223 4.117 4.340 -0.001 0.000 0.236 67 R C 2.045 178.210 176.300 -0.226 0.000 1.135 67 R CA 2.431 58.281 56.100 -0.416 0.000 0.934 67 R CB -0.520 29.340 30.300 -0.733 0.000 0.846 67 R HN 0.513 nan 8.270 nan 0.000 0.431 68 D N -0.063 120.220 120.400 -0.194 0.000 2.178 68 D HA -0.152 4.488 4.640 -0.001 0.000 0.202 68 D C 1.816 178.063 176.300 -0.088 0.000 0.974 68 D CA 1.092 55.023 54.000 -0.116 0.000 0.841 68 D CB -0.175 40.569 40.800 -0.094 0.000 0.953 68 D HN 0.330 nan 8.370 nan 0.000 0.478 69 E N 0.660 120.804 120.200 -0.093 0.000 2.072 69 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 69 E C 2.063 178.625 176.600 -0.062 0.000 0.985 69 E CA 0.556 56.914 56.400 -0.071 0.000 0.801 69 E CB -0.120 29.538 29.700 -0.070 0.000 0.750 69 E HN -0.010 nan 8.360 nan 0.000 0.452 70 V N 0.751 120.625 119.914 -0.067 0.000 2.307 70 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 70 V C 2.432 178.523 176.094 -0.004 0.000 1.045 70 V CA 2.111 64.391 62.300 -0.034 0.000 1.024 70 V CB -0.541 31.265 31.823 -0.028 0.000 0.651 70 V HN 0.278 nan 8.190 nan 0.000 0.449 71 K N 0.459 120.835 120.400 -0.041 0.000 2.113 71 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 71 K C 2.038 178.632 176.600 -0.011 0.000 1.047 71 K CA 1.690 57.957 56.287 -0.034 0.000 0.928 71 K CB -0.375 32.091 32.500 -0.057 0.000 0.716 71 K HN 0.445 nan 8.250 nan 0.000 0.446 72 A N 0.952 123.757 122.820 -0.025 0.000 2.067 72 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 72 A C 1.917 179.488 177.584 -0.023 0.000 1.158 72 A CA 1.574 53.597 52.037 -0.023 0.000 0.661 72 A CB -0.461 18.520 19.000 -0.032 0.000 0.801 72 A HN 0.615 nan 8.150 nan 0.000 0.452 73 M N -3.127 116.457 119.600 -0.028 0.000 2.306 73 M HA 0.326 4.806 4.480 -0.001 0.000 0.292 73 M C 0.391 176.646 176.300 -0.076 0.000 1.018 73 M CA -0.267 55.001 55.300 -0.053 0.000 1.007 73 M CB 0.052 32.606 32.600 -0.076 0.000 1.510 73 M HN 0.183 nan 8.290 nan 0.000 0.537 74 H N 1.548 120.542 119.070 -0.127 0.000 2.629 74 H HA 0.284 4.839 4.556 -0.001 0.000 0.357 74 H C 0.269 175.506 175.328 -0.150 0.000 1.121 74 H CA 0.576 56.512 56.048 -0.186 0.000 1.406 74 H CB 1.668 31.299 29.762 -0.218 0.000 1.456 74 H HN 0.242 nan 8.280 nan 0.000 0.579 75 S N 3.364 119.019 115.700 -0.075 0.000 2.428 75 S HA -0.029 4.440 4.470 -0.001 0.000 0.230 75 S C 0.298 175.073 174.600 0.292 0.000 1.014 75 S CA 0.535 58.776 58.200 0.069 0.000 0.957 75 S CB 0.007 63.221 63.200 0.023 0.000 0.784 75 S HN 0.492 nan 8.310 nan 0.000 0.499 76 Y N 1.084 121.528 120.300 0.240 0.000 2.309 76 Y HA 0.106 4.655 4.550 -0.001 0.000 0.327 76 Y C 1.979 177.822 175.900 -0.096 0.000 1.172 76 Y CA -0.899 57.180 58.100 -0.036 0.000 1.280 76 Y CB 0.501 38.835 38.460 -0.210 0.000 1.234 76 Y HN -0.061 nan 8.280 nan 0.000 0.512 77 T N 0.462 115.040 114.554 0.040 0.000 2.857 77 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 77 T C 0.541 175.219 174.700 -0.036 0.000 1.048 77 T CA 1.230 63.327 62.100 -0.004 0.000 1.139 77 T CB -0.112 68.748 68.868 -0.013 0.000 0.874 77 T HN 0.579 nan 8.240 nan 0.000 0.455 78 T N 3.533 118.036 114.554 -0.084 0.000 3.317 78 T HA 0.308 4.658 4.350 -0.001 0.000 0.361 78 T C -2.609 172.014 174.700 -0.128 0.000 1.499 78 T CA -1.163 60.879 62.100 -0.096 0.000 1.529 78 T CB 1.321 70.136 68.868 -0.088 0.000 0.997 78 T HN 0.197 nan 8.240 nan 0.000 0.624 79 P HA 0.256 nan 4.420 nan 0.000 0.274 79 P C 0.048 177.252 177.300 -0.161 0.000 1.231 79 P CA -0.481 62.448 63.100 -0.286 0.000 0.790 79 P CB 0.838 31.988 31.700 -0.916 0.000 0.951 80 C N 4.113 123.356 119.300 -0.095 0.000 2.566 80 C HA 0.467 4.927 4.460 -0.001 0.000 0.393 80 C C 0.172 175.168 174.990 0.009 0.000 1.309 80 C CA -0.280 58.737 59.018 -0.002 0.000 1.801 80 C CB -2.404 25.372 27.740 0.060 0.000 2.493 80 C HN 0.399 nan 8.230 nan 0.000 0.575 81 I N 7.048 127.662 120.570 0.073 0.000 2.560 81 I HA 0.288 4.457 4.170 -0.001 0.000 0.278 81 I C -0.587 175.685 176.117 0.258 0.000 1.089 81 I CA -0.029 61.348 61.300 0.128 0.000 1.086 81 I CB 0.842 38.877 38.000 0.057 0.000 1.202 81 I HN 0.568 nan 8.210 nan 0.000 0.471 82 C N 4.389 123.860 119.300 0.284 0.000 2.408 82 C HA 0.832 5.291 4.460 -0.001 0.000 0.321 82 C C 0.711 175.849 174.990 0.246 0.000 1.245 82 C CA -0.588 58.578 59.018 0.247 0.000 1.523 82 C CB 1.349 29.203 27.740 0.190 0.000 2.178 82 C HN 0.770 nan 8.230 nan 0.000 0.488 83 A N 3.764 126.635 122.820 0.085 0.000 2.301 83 A HA 0.823 5.143 4.320 -0.001 0.000 0.298 83 A C -0.572 177.030 177.584 0.029 0.000 1.185 83 A CA -0.243 51.821 52.037 0.046 0.000 0.830 83 A CB 0.221 19.071 19.000 -0.251 0.000 1.112 83 A HN 0.846 nan 8.150 nan 0.000 0.508 84 I N 4.445 125.082 120.570 0.112 0.000 2.406 84 I HA 0.343 4.512 4.170 -0.001 0.000 0.290 84 I C -2.133 174.003 176.117 0.032 0.000 0.999 84 I CA -2.300 59.045 61.300 0.076 0.000 1.124 84 I CB 2.461 40.544 38.000 0.139 0.000 1.289 84 I HN 0.495 nan 8.210 nan 0.000 0.441 85 P HA 0.241 nan 4.420 nan 0.000 0.275 85 P C -0.714 176.529 177.300 -0.094 0.000 1.227 85 P CA -0.019 63.054 63.100 -0.045 0.000 0.781 85 P CB 1.250 32.926 31.700 -0.041 0.000 0.906 86 I N 2.755 123.263 120.570 -0.104 0.000 2.312 86 I HA 0.144 4.313 4.170 -0.001 0.000 0.290 86 I C 1.786 177.870 176.117 -0.055 0.000 1.008 86 I CA -0.205 61.005 61.300 -0.152 0.000 1.226 86 I CB 1.279 39.176 38.000 -0.172 0.000 1.371 86 I HN 0.477 nan 8.210 nan 0.000 0.468 87 E N 6.333 126.499 120.200 -0.056 0.000 2.076 87 E HA 0.051 4.401 4.350 -0.001 0.000 0.190 87 E C 0.277 176.874 176.600 -0.004 0.000 0.979 87 E CA 0.972 57.358 56.400 -0.023 0.000 0.807 87 E CB 0.555 30.240 29.700 -0.025 0.000 0.761 87 E HN 0.537 nan 8.360 nan 0.000 0.454 88 R N -2.019 118.473 120.500 -0.012 0.000 2.734 88 R HA 0.615 4.954 4.340 -0.001 0.000 0.271 88 R C -1.026 175.275 176.300 0.002 0.000 1.021 88 R CA -0.407 55.697 56.100 0.006 0.000 0.893 88 R CB 2.310 32.612 30.300 0.004 0.000 1.244 88 R HN 0.118 nan 8.270 nan 0.000 0.464 89 G N 0.604 109.418 108.800 0.024 0.000 2.632 89 G HA2 0.382 4.342 3.960 -0.001 0.000 0.292 89 G HA3 0.382 4.342 3.960 -0.001 0.000 0.292 89 G C -1.947 172.993 174.900 0.067 0.000 1.465 89 G CA -0.948 44.178 45.100 0.044 0.000 0.824 89 G HN 0.411 nan 8.290 nan 0.000 0.509 90 L N 1.256 122.531 121.223 0.086 0.000 2.628 90 L HA 0.210 4.550 4.340 -0.001 0.000 0.274 90 L C 2.047 178.994 176.870 0.129 0.000 1.209 90 L CA 0.516 55.413 54.840 0.095 0.000 0.930 90 L CB 0.423 42.539 42.059 0.095 0.000 1.183 90 L HN 0.808 nan 8.230 nan 0.000 0.492 91 K N 2.863 123.315 120.400 0.087 0.000 2.020 91 K HA -0.257 4.063 4.320 -0.001 0.000 0.212 91 K C 1.326 177.986 176.600 0.100 0.000 1.050 91 K CA 2.280 58.614 56.287 0.079 0.000 0.929 91 K CB 0.148 32.684 32.500 0.060 0.000 0.714 91 K HN 0.831 nan 8.250 nan 0.000 0.443 92 E N 0.123 120.391 120.200 0.112 0.000 2.097 92 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 92 E C 1.637 178.355 176.600 0.196 0.000 1.000 92 E CA 1.516 57.993 56.400 0.128 0.000 0.804 92 E CB -0.400 29.364 29.700 0.105 0.000 0.740 92 E HN 0.406 nan 8.360 nan 0.000 0.454 93 F N 0.458 120.457 119.950 0.081 0.000 2.128 93 F HA -0.040 4.486 4.527 -0.002 0.000 0.295 93 F C 1.786 177.697 175.800 0.185 0.000 1.100 93 F CA 1.114 59.204 58.000 0.149 0.000 1.260 93 F CB -0.140 38.918 39.000 0.096 0.000 1.009 93 F HN -0.051 nan 8.300 nan 0.000 0.476 94 L N -0.156 121.082 121.223 0.024 0.000 2.083 94 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 94 L C 2.044 178.827 176.870 -0.145 0.000 1.083 94 L CA 1.330 56.018 54.840 -0.254 0.000 0.752 94 L CB -0.854 41.028 42.059 -0.296 0.000 0.899 94 L HN 0.094 nan 8.230 nan 0.000 0.433 95 D N -0.730 119.670 120.400 -0.001 0.000 2.178 95 D HA -0.221 4.419 4.640 -0.001 0.000 0.202 95 D C 1.746 178.064 176.300 0.031 0.000 0.974 95 D CA 0.976 54.998 54.000 0.036 0.000 0.841 95 D CB -0.164 40.677 40.800 0.068 0.000 0.953 95 D HN 0.445 nan 8.370 nan 0.000 0.478 96 W N 1.831 123.048 121.300 -0.139 0.000 2.358 96 W HA -0.079 4.581 4.660 -0.001 0.000 0.303 96 W C 1.993 178.404 176.519 -0.179 0.000 1.208 96 W CA 0.916 58.172 57.345 -0.148 0.000 1.274 96 W CB -0.496 28.860 29.460 -0.174 0.000 1.138 96 W HN -0.152 nan 8.180 nan 0.000 0.515 97 I N 0.887 121.145 120.570 -0.520 0.000 2.163 97 I HA -0.348 3.822 4.170 -0.001 0.000 0.243 97 I C 2.192 178.083 176.117 -0.377 0.000 1.085 97 I CA 1.965 62.871 61.300 -0.658 0.000 1.347 97 I CB -0.702 37.059 38.000 -0.399 0.000 1.044 97 I HN -0.068 nan 8.210 nan 0.000 0.408 98 D N 0.870 121.177 120.400 -0.155 0.000 2.104 98 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 98 D C 2.052 178.279 176.300 -0.123 0.000 0.994 98 D CA 1.397 55.356 54.000 -0.068 0.000 0.830 98 D CB -0.368 40.445 40.800 0.021 0.000 0.959 98 D HN 0.465 nan 8.370 nan 0.000 0.452 99 E N -0.008 120.108 120.200 -0.140 0.000 2.153 99 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 99 E C 1.957 178.452 176.600 -0.174 0.000 0.988 99 E CA 1.071 57.402 56.400 -0.115 0.000 0.811 99 E CB -0.067 29.598 29.700 -0.059 0.000 0.746 99 E HN 0.223 nan 8.360 nan 0.000 0.466 100 T N 0.858 115.212 114.554 -0.332 0.000 2.770 100 T HA -0.095 4.254 4.350 -0.001 0.000 0.263 100 T C 2.142 176.705 174.700 -0.229 0.000 1.039 100 T CA 1.398 63.289 62.100 -0.350 0.000 1.142 100 T CB -0.064 68.403 68.868 -0.668 0.000 0.868 100 T HN 0.195 nan 8.240 nan 0.000 0.435 101 V N -0.708 119.076 119.914 -0.216 0.000 3.461 101 V HA 0.285 4.405 4.120 -0.001 0.000 0.267 101 V C 0.539 176.578 176.094 -0.092 0.000 1.186 101 V CA 0.318 62.537 62.300 -0.135 0.000 1.154 101 V CB -0.575 31.180 31.823 -0.112 0.000 0.802 101 V HN 0.350 nan 8.190 nan 0.000 0.474 102 E N 0.000 120.146 120.200 -0.091 0.000 2.725 102 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 102 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 102 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440