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 1x6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDINNKARIH WACRRGMREL DISIMPFFEH EYDSLSDDEK RIFIRLLECD DATA SEQUENCE DPDLFNWLMN HGKPADAELE MMVRLIQTRN RERGPVAI 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 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 D N 1.450 121.918 120.400 0.113 0.000 2.621 2 D HA 0.557 5.197 4.640 -0.000 0.000 0.255 2 D C 1.091 177.501 176.300 0.183 0.000 1.122 2 D CA -0.465 53.615 54.000 0.134 0.000 1.096 2 D CB 1.425 42.289 40.800 0.107 0.000 1.282 2 D HN 0.631 nan 8.370 nan 0.000 0.619 3 I N -1.850 118.844 120.570 0.206 0.000 2.928 3 I HA 0.105 4.275 4.170 -0.000 0.000 0.266 3 I C 0.717 177.033 176.117 0.332 0.000 1.234 3 I CA 0.753 62.242 61.300 0.316 0.000 1.483 3 I CB -0.072 38.074 38.000 0.243 0.000 1.097 3 I HN 0.066 nan 8.210 nan 0.000 0.455 4 N N 1.632 120.460 118.700 0.213 0.000 2.230 4 N HA 0.045 4.785 4.740 -0.000 0.000 0.202 4 N C -0.088 175.516 175.510 0.157 0.000 1.119 4 N CA 0.160 53.319 53.050 0.181 0.000 0.851 4 N CB 0.021 38.580 38.487 0.118 0.000 0.990 4 N HN 0.328 nan 8.380 nan 0.000 0.497 5 N N 1.463 120.259 118.700 0.160 0.000 2.955 5 N HA 0.146 4.886 4.740 -0.000 0.000 0.242 5 N C 0.791 176.395 175.510 0.156 0.000 1.123 5 N CA -0.061 53.070 53.050 0.134 0.000 0.949 5 N CB 0.535 39.088 38.487 0.110 0.000 1.214 5 N HN -0.027 nan 8.380 nan 0.000 0.504 6 K N 1.001 121.509 120.400 0.180 0.000 2.097 6 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 6 K C 1.592 178.336 176.600 0.240 0.000 1.049 6 K CA 1.367 57.803 56.287 0.249 0.000 0.933 6 K CB 0.152 32.791 32.500 0.232 0.000 0.717 6 K HN 0.493 nan 8.250 nan 0.000 0.442 7 A N 1.238 124.164 122.820 0.177 0.000 1.898 7 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 7 A C 2.082 179.782 177.584 0.193 0.000 1.181 7 A CA 1.485 53.633 52.037 0.186 0.000 0.620 7 A CB -0.350 18.725 19.000 0.126 0.000 0.819 7 A HN 0.142 nan 8.150 nan 0.000 0.442 8 R N -0.027 120.573 120.500 0.167 0.000 2.075 8 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 8 R C 1.808 178.240 176.300 0.220 0.000 1.126 8 R CA 1.623 57.874 56.100 0.252 0.000 0.963 8 R CB -0.546 29.877 30.300 0.204 0.000 0.858 8 R HN 0.577 nan 8.270 nan 0.000 0.435 9 I N -0.736 119.857 120.570 0.038 0.000 2.226 9 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 9 I C 2.370 178.198 176.117 -0.482 0.000 1.100 9 I CA 1.602 62.784 61.300 -0.196 0.000 1.374 9 I CB -0.625 37.252 38.000 -0.206 0.000 1.057 9 I HN 0.379 nan 8.210 nan 0.000 0.413 10 H N -0.002 118.668 119.070 -0.667 0.000 2.321 10 H HA -0.320 4.236 4.556 -0.000 0.000 0.295 10 H C 2.219 177.428 175.328 -0.198 0.000 1.102 10 H CA 2.355 58.050 56.048 -0.589 0.000 1.266 10 H CB -0.166 29.530 29.762 -0.110 0.000 1.363 10 H HN 0.527 nan 8.280 nan 0.000 0.492 11 W N 1.665 122.827 121.300 -0.230 0.000 2.335 11 W HA -0.191 4.468 4.660 -0.000 0.000 0.311 11 W C 2.569 178.973 176.519 -0.192 0.000 1.213 11 W CA 2.113 59.329 57.345 -0.214 0.000 1.274 11 W CB -0.826 28.562 29.460 -0.121 0.000 1.148 11 W HN 0.221 nan 8.180 nan 0.000 0.498 12 A N -0.371 122.059 122.820 -0.650 0.000 2.076 12 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 12 A C 1.889 179.177 177.584 -0.494 0.000 1.160 12 A CA 1.789 53.362 52.037 -0.774 0.000 0.653 12 A CB -1.427 17.251 19.000 -0.536 0.000 0.801 12 A HN 0.440 nan 8.150 nan 0.000 0.455 13 C N -1.161 117.919 119.300 -0.368 0.000 2.514 13 C HA 0.162 4.622 4.460 -0.000 0.000 0.271 13 C C 1.406 176.302 174.990 -0.157 0.000 1.399 13 C CA -0.051 58.848 59.018 -0.199 0.000 1.765 13 C CB -1.453 26.234 27.740 -0.088 0.000 1.893 13 C HN 0.581 nan 8.230 nan 0.000 0.531 14 R N 2.232 122.596 120.500 -0.226 0.000 2.345 14 R HA 0.175 4.515 4.340 -0.000 0.000 0.331 14 R C -0.061 176.143 176.300 -0.161 0.000 1.067 14 R CA 0.674 56.679 56.100 -0.158 0.000 0.962 14 R CB 0.037 30.259 30.300 -0.130 0.000 0.987 14 R HN 0.245 nan 8.270 nan 0.000 0.451 15 R N 2.563 122.999 120.500 -0.106 0.000 2.643 15 R HA 0.336 4.676 4.340 -0.000 0.000 0.272 15 R C 1.093 177.342 176.300 -0.084 0.000 0.995 15 R CA -0.435 55.603 56.100 -0.104 0.000 1.032 15 R CB 0.865 31.118 30.300 -0.078 0.000 1.126 15 R HN 0.835 nan 8.270 nan 0.000 0.505 16 G N 0.320 109.067 108.800 -0.089 0.000 2.509 16 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 16 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 16 G C 0.519 175.369 174.900 -0.084 0.000 1.124 16 G CA 0.299 45.352 45.100 -0.078 0.000 0.776 16 G HN 0.390 nan 8.290 nan 0.000 0.547 17 M N -0.123 119.419 119.600 -0.097 0.000 2.383 17 M HA 0.436 4.916 4.480 -0.000 0.000 0.325 17 M C 1.369 177.608 176.300 -0.102 0.000 1.092 17 M CA -0.945 54.278 55.300 -0.128 0.000 0.961 17 M CB 2.120 34.604 32.600 -0.194 0.000 1.672 17 M HN 0.088 nan 8.290 nan 0.000 0.438 18 R N 2.418 122.857 120.500 -0.102 0.000 2.094 18 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 18 R C 0.947 177.224 176.300 -0.037 0.000 1.137 18 R CA 2.833 58.896 56.100 -0.061 0.000 0.943 18 R CB -0.050 30.215 30.300 -0.058 0.000 0.850 18 R HN 0.835 nan 8.270 nan 0.000 0.433 19 E N 0.331 120.484 120.200 -0.077 0.000 2.265 19 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 19 E C 1.841 178.505 176.600 0.107 0.000 0.996 19 E CA 1.176 57.592 56.400 0.027 0.000 0.832 19 E CB 0.002 29.716 29.700 0.022 0.000 0.756 19 E HN 0.421 nan 8.360 nan 0.000 0.491 20 L N 0.244 121.496 121.223 0.049 0.000 2.162 20 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 20 L C 1.736 178.651 176.870 0.074 0.000 1.086 20 L CA 0.577 55.469 54.840 0.086 0.000 0.778 20 L CB -0.145 41.938 42.059 0.040 0.000 0.928 20 L HN 0.066 nan 8.230 nan 0.000 0.446 21 D N 0.737 121.162 120.400 0.041 0.000 2.123 21 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 21 D C 2.137 178.492 176.300 0.093 0.000 0.992 21 D CA 1.417 55.448 54.000 0.051 0.000 0.833 21 D CB 0.055 40.869 40.800 0.023 0.000 0.954 21 D HN 0.273 nan 8.370 nan 0.000 0.455 22 I N -0.253 120.371 120.570 0.089 0.000 3.001 22 I HA -0.132 4.038 4.170 -0.000 0.000 0.268 22 I C 2.241 178.438 176.117 0.133 0.000 1.267 22 I CA 0.395 61.757 61.300 0.103 0.000 1.472 22 I CB 0.190 38.239 38.000 0.081 0.000 1.089 22 I HN -0.113 nan 8.210 nan 0.000 0.468 23 S N 0.137 115.926 115.700 0.148 0.000 2.444 23 S HA 0.183 4.653 4.470 -0.000 0.000 0.223 23 S C 1.882 176.626 174.600 0.240 0.000 1.054 23 S CA 0.296 58.599 58.200 0.172 0.000 0.947 23 S CB 0.144 63.435 63.200 0.152 0.000 0.850 23 S HN 0.230 nan 8.310 nan 0.000 0.527 24 I N 1.319 122.030 120.570 0.235 0.000 2.339 24 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 24 I C 2.528 178.910 176.117 0.441 0.000 1.096 24 I CA 0.720 62.217 61.300 0.329 0.000 1.408 24 I CB -0.337 37.792 38.000 0.215 0.000 1.092 24 I HN 0.320 nan 8.210 nan 0.000 0.423 25 M N 0.725 120.515 119.600 0.316 0.000 2.082 25 M HA -0.169 4.311 4.480 -0.000 0.000 0.258 25 M C -0.205 176.347 176.300 0.420 0.000 1.071 25 M CA 2.594 58.104 55.300 0.350 0.000 1.103 25 M CB -2.047 30.691 32.600 0.230 0.000 1.307 25 M HN 0.047 nan 8.290 nan 0.000 0.409 26 P HA -0.137 nan 4.420 nan 0.000 0.217 26 P C 1.525 179.047 177.300 0.370 0.000 1.151 26 P CA 0.996 64.313 63.100 0.361 0.000 0.828 26 P CB -0.381 31.465 31.700 0.243 0.000 0.788 27 F N 0.000 120.085 119.950 0.225 0.000 2.063 27 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 27 F C 2.100 177.981 175.800 0.135 0.000 1.109 27 F CA 1.616 59.714 58.000 0.164 0.000 1.212 27 F CB -1.086 38.011 39.000 0.161 0.000 0.973 27 F HN -0.169 nan 8.300 nan 0.000 0.480 28 F N 1.346 121.407 119.950 0.186 0.000 2.095 28 F HA -0.182 4.344 4.527 -0.000 0.000 0.298 28 F C 2.338 178.090 175.800 -0.080 0.000 1.104 28 F CA 2.339 60.350 58.000 0.019 0.000 1.232 28 F CB -0.784 38.356 39.000 0.233 0.000 0.987 28 F HN 0.097 nan 8.300 nan 0.000 0.475 29 E N -1.256 118.938 120.200 -0.011 0.000 2.110 29 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 29 E C 1.739 178.049 176.600 -0.484 0.000 0.988 29 E CA 1.692 57.933 56.400 -0.265 0.000 0.804 29 E CB -0.217 29.432 29.700 -0.086 0.000 0.745 29 E HN 0.614 nan 8.360 nan 0.000 0.458 30 H N -0.823 118.116 119.070 -0.219 0.000 2.582 30 H HA 0.118 4.674 4.556 -0.000 0.000 0.269 30 H C 1.282 176.414 175.328 -0.328 0.000 0.962 30 H CA 0.564 56.479 56.048 -0.222 0.000 1.230 30 H CB 0.632 30.313 29.762 -0.135 0.000 1.445 30 H HN 0.003 nan 8.280 nan 0.000 0.528 31 E N -0.872 119.062 120.200 -0.443 0.000 2.453 31 E HA -0.036 4.314 4.350 -0.000 0.000 0.211 31 E C 1.161 177.399 176.600 -0.604 0.000 0.897 31 E CA -0.019 56.012 56.400 -0.615 0.000 1.063 31 E CB -0.161 28.902 29.700 -1.061 0.000 1.080 31 E HN 0.404 nan 8.360 nan 0.000 0.512 32 Y N 3.289 123.132 120.300 -0.762 0.000 2.114 32 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 32 Y C 1.584 177.270 175.900 -0.355 0.000 1.165 32 Y CA 2.026 59.773 58.100 -0.588 0.000 1.148 32 Y CB 0.009 38.019 38.460 -0.751 0.000 0.972 32 Y HN -0.104 nan 8.280 nan 0.000 0.504 33 D N -0.803 119.405 120.400 -0.319 0.000 2.263 33 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 33 D C 2.303 178.448 176.300 -0.260 0.000 0.971 33 D CA 1.527 55.365 54.000 -0.268 0.000 0.867 33 D CB -0.382 40.313 40.800 -0.175 0.000 0.929 33 D HN 0.501 nan 8.370 nan 0.000 0.492 34 S N -0.403 115.142 115.700 -0.259 0.000 2.527 34 S HA 0.024 4.494 4.470 -0.000 0.000 0.222 34 S C 1.021 175.515 174.600 -0.177 0.000 0.985 34 S CA -0.268 57.820 58.200 -0.188 0.000 0.921 34 S CB -0.168 62.932 63.200 -0.168 0.000 0.772 34 S HN 0.092 nan 8.310 nan 0.000 0.529 35 L N 3.205 124.281 121.223 -0.245 0.000 2.417 35 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 35 L C 1.116 177.888 176.870 -0.162 0.000 1.158 35 L CA -0.529 54.197 54.840 -0.190 0.000 0.819 35 L CB 0.624 42.541 42.059 -0.237 0.000 1.112 35 L HN 0.356 nan 8.230 nan 0.000 0.458 36 S N 0.379 116.025 115.700 -0.091 0.000 2.580 36 S HA -0.034 4.436 4.470 -0.000 0.000 0.261 36 S C 0.652 175.208 174.600 -0.073 0.000 1.366 36 S CA -0.403 57.757 58.200 -0.068 0.000 0.996 36 S CB 0.752 63.933 63.200 -0.032 0.000 0.902 36 S HN 0.623 nan 8.310 nan 0.000 0.566 37 D N 0.484 120.856 120.400 -0.047 0.000 2.144 37 D HA -0.065 4.574 4.640 -0.000 0.000 0.199 37 D C 1.419 177.726 176.300 0.012 0.000 0.984 37 D CA 1.263 55.250 54.000 -0.022 0.000 0.834 37 D CB -0.372 40.426 40.800 -0.002 0.000 0.955 37 D HN 0.683 nan 8.370 nan 0.000 0.465 38 D N 0.479 120.887 120.400 0.013 0.000 2.117 38 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 38 D C 1.749 178.082 176.300 0.055 0.000 0.982 38 D CA 0.711 54.731 54.000 0.033 0.000 0.828 38 D CB 0.106 40.919 40.800 0.022 0.000 0.967 38 D HN 0.283 nan 8.370 nan 0.000 0.464 39 E N 0.285 120.511 120.200 0.043 0.000 2.085 39 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 39 E C 2.159 178.845 176.600 0.144 0.000 0.994 39 E CA 0.885 57.331 56.400 0.077 0.000 0.801 39 E CB 0.077 29.800 29.700 0.039 0.000 0.743 39 E HN 0.276 nan 8.360 nan 0.000 0.453 40 K N 0.605 121.049 120.400 0.072 0.000 2.032 40 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 40 K C 2.254 179.056 176.600 0.338 0.000 1.048 40 K CA 1.203 57.599 56.287 0.181 0.000 0.927 40 K CB -0.153 32.329 32.500 -0.030 0.000 0.712 40 K HN 0.017 nan 8.250 nan 0.000 0.441 41 R N 0.641 121.264 120.500 0.204 0.000 2.091 41 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 41 R C 2.380 178.783 176.300 0.171 0.000 1.136 41 R CA 1.475 57.679 56.100 0.174 0.000 0.959 41 R CB -0.430 29.936 30.300 0.110 0.000 0.856 41 R HN 0.203 nan 8.270 nan 0.000 0.437 42 I N -0.169 120.500 120.570 0.165 0.000 2.226 42 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 42 I C 2.186 178.417 176.117 0.190 0.000 1.100 42 I CA 1.111 62.496 61.300 0.140 0.000 1.374 42 I CB -0.264 37.804 38.000 0.113 0.000 1.057 42 I HN 0.086 nan 8.210 nan 0.000 0.413 43 F N 1.692 121.731 119.950 0.149 0.000 2.134 43 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 43 F C 2.279 178.179 175.800 0.166 0.000 1.097 43 F CA 1.588 59.701 58.000 0.189 0.000 1.264 43 F CB -0.258 38.953 39.000 0.352 0.000 1.001 43 F HN -0.092 nan 8.300 nan 0.000 0.479 44 I N 0.087 120.774 120.570 0.195 0.000 2.208 44 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 44 I C 2.664 178.739 176.117 -0.070 0.000 1.097 44 I CA 1.755 63.070 61.300 0.025 0.000 1.363 44 I CB -0.505 37.584 38.000 0.147 0.000 1.051 44 I HN 0.122 nan 8.210 nan 0.000 0.413 45 R N 0.834 121.330 120.500 -0.008 0.000 2.092 45 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 45 R C 2.331 178.604 176.300 -0.045 0.000 1.119 45 R CA 1.147 57.238 56.100 -0.015 0.000 0.970 45 R CB -0.245 30.067 30.300 0.020 0.000 0.864 45 R HN 0.187 nan 8.270 nan 0.000 0.440 46 L N 1.077 122.261 121.223 -0.066 0.000 2.043 46 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 46 L C 1.842 178.630 176.870 -0.138 0.000 1.075 46 L CA 1.710 56.512 54.840 -0.063 0.000 0.752 46 L CB -0.316 41.701 42.059 -0.071 0.000 0.891 46 L HN 0.272 nan 8.230 nan 0.000 0.432 47 L N -0.804 120.245 121.223 -0.290 0.000 2.265 47 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 47 L C 2.240 178.988 176.870 -0.203 0.000 1.117 47 L CA 0.644 55.299 54.840 -0.308 0.000 0.782 47 L CB -0.671 41.139 42.059 -0.416 0.000 0.914 47 L HN 0.319 nan 8.230 nan 0.000 0.441 48 E N -0.377 119.741 120.200 -0.137 0.000 2.358 48 E HA -0.024 4.325 4.350 -0.000 0.000 0.195 48 E C 0.906 177.470 176.600 -0.059 0.000 1.010 48 E CA 0.115 56.459 56.400 -0.094 0.000 0.856 48 E CB -0.214 29.453 29.700 -0.056 0.000 0.795 48 E HN 0.448 nan 8.360 nan 0.000 0.504 49 C N 2.731 122.014 119.300 -0.030 0.000 2.700 49 C HA 0.070 4.530 4.460 -0.000 0.000 0.397 49 C C 0.804 175.747 174.990 -0.079 0.000 1.301 49 C CA -0.930 58.085 59.018 -0.005 0.000 2.219 49 C CB 0.078 27.878 27.740 0.101 0.000 2.699 49 C HN 0.268 nan 8.230 nan 0.000 0.669 50 D N 1.567 121.905 120.400 -0.104 0.000 2.339 50 D HA 0.066 4.706 4.640 -0.000 0.000 0.245 50 D C 0.636 176.838 176.300 -0.162 0.000 1.115 50 D CA -0.121 53.805 54.000 -0.123 0.000 0.917 50 D CB 0.490 41.225 40.800 -0.109 0.000 1.192 50 D HN 0.493 nan 8.370 nan 0.000 0.428 51 D N 1.095 121.416 120.400 -0.131 0.000 2.123 51 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 51 D C -0.783 175.446 176.300 -0.118 0.000 0.992 51 D CA 1.177 55.106 54.000 -0.117 0.000 0.833 51 D CB -1.181 39.558 40.800 -0.102 0.000 0.954 51 D HN 0.347 nan 8.370 nan 0.000 0.455 52 P HA -0.100 nan 4.420 nan 0.000 0.216 52 P C 0.952 178.121 177.300 -0.218 0.000 1.150 52 P CA 1.238 64.276 63.100 -0.104 0.000 0.837 52 P CB 0.103 31.746 31.700 -0.094 0.000 0.786 53 D N -0.958 119.194 120.400 -0.413 0.000 2.103 53 D HA -0.058 4.581 4.640 -0.000 0.000 0.199 53 D C 2.068 177.644 176.300 -1.207 0.000 0.978 53 D CA 0.941 54.378 54.000 -0.938 0.000 0.829 53 D CB -0.656 39.491 40.800 -1.088 0.000 0.981 53 D HN 0.149 nan 8.370 nan 0.000 0.464 54 L N -0.122 120.716 121.223 -0.642 0.000 2.079 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 54 L C 2.393 179.205 176.870 -0.098 0.000 1.081 54 L CA 0.790 55.476 54.840 -0.256 0.000 0.752 54 L CB -0.398 41.618 42.059 -0.071 0.000 0.896 54 L HN -0.017 nan 8.230 nan 0.000 0.433 55 F N 1.163 120.982 119.950 -0.218 0.000 2.163 55 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 55 F C 2.393 178.139 175.800 -0.090 0.000 1.094 55 F CA 1.327 59.257 58.000 -0.117 0.000 1.290 55 F CB -0.310 38.627 39.000 -0.105 0.000 1.017 55 F HN 0.060 nan 8.300 nan 0.000 0.483 56 N N 0.118 118.674 118.700 -0.239 0.000 2.069 56 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 56 N C 1.814 177.287 175.510 -0.062 0.000 1.031 56 N CA 1.748 54.682 53.050 -0.193 0.000 0.852 56 N CB -0.757 37.663 38.487 -0.112 0.000 1.018 56 N HN 0.366 nan 8.380 nan 0.000 0.423 57 W N 1.435 122.698 121.300 -0.062 0.000 2.355 57 W HA 0.062 4.722 4.660 0.000 0.000 0.309 57 W C 2.196 178.661 176.519 -0.091 0.000 1.206 57 W CA 0.129 57.437 57.345 -0.062 0.000 1.284 57 W CB -1.238 28.198 29.460 -0.041 0.000 1.145 57 W HN 0.074 nan 8.180 nan 0.000 0.502 58 L N -0.334 120.942 121.223 0.089 0.000 2.131 58 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 58 L C 2.316 179.125 176.870 -0.101 0.000 1.092 58 L CA 0.805 55.645 54.840 0.001 0.000 0.759 58 L CB -0.632 41.435 42.059 0.013 0.000 0.903 58 L HN -0.137 nan 8.230 nan 0.000 0.435 59 M N -0.527 118.918 119.600 -0.257 0.000 2.618 59 M HA 0.015 4.495 4.480 -0.000 0.000 0.240 59 M C 0.529 176.776 176.300 -0.089 0.000 1.123 59 M CA 0.513 55.656 55.300 -0.262 0.000 1.060 59 M CB -0.722 31.556 32.600 -0.537 0.000 1.535 59 M HN 0.295 nan 8.290 nan 0.000 0.507 60 N N 0.393 119.090 118.700 -0.006 0.000 2.782 60 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 60 N C 0.088 175.656 175.510 0.098 0.000 1.101 60 N CA 0.430 53.509 53.050 0.049 0.000 0.764 60 N CB -2.084 36.415 38.487 0.021 0.000 1.122 60 N HN 0.600 nan 8.380 nan 0.000 0.561 61 H N 0.874 119.936 119.070 -0.014 0.000 3.216 61 H HA 0.334 4.890 4.556 -0.000 0.000 0.263 61 H C 1.470 176.848 175.328 0.084 0.000 1.601 61 H CA 0.919 56.971 56.048 0.006 0.000 1.509 61 H CB -0.390 29.350 29.762 -0.036 0.000 1.759 61 H HN 0.526 nan 8.280 nan 0.000 0.533 62 G N 3.714 112.502 108.800 -0.019 0.000 2.562 62 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.250 62 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.250 62 G C -0.900 174.060 174.900 0.100 0.000 1.269 62 G CA 0.225 45.326 45.100 0.001 0.000 0.919 62 G HN 0.843 nan 8.290 nan 0.000 0.574 63 K N -1.798 118.636 120.400 0.056 0.000 2.685 63 K HA 0.607 4.927 4.320 -0.000 0.000 0.290 63 K C -3.490 172.763 176.600 -0.578 0.000 1.018 63 K CA -1.446 54.675 56.287 -0.276 0.000 0.860 63 K CB 1.313 33.684 32.500 -0.216 0.000 1.498 63 K HN 0.527 nan 8.250 nan 0.000 0.390 64 P HA 0.117 nan 4.420 nan 0.000 0.275 64 P C -0.012 177.032 177.300 -0.427 0.000 1.228 64 P CA -0.340 62.145 63.100 -1.025 0.000 0.786 64 P CB 1.187 32.085 31.700 -1.337 0.000 0.927 65 A N 1.952 124.631 122.820 -0.235 0.000 2.015 65 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 65 A C 1.066 178.568 177.584 -0.136 0.000 1.163 65 A CA 1.037 52.994 52.037 -0.133 0.000 0.646 65 A CB -0.756 18.209 19.000 -0.059 0.000 0.806 65 A HN 0.555 nan 8.150 nan 0.000 0.448 66 D N 0.188 120.486 120.400 -0.170 0.000 2.338 66 D HA 0.430 5.070 4.640 -0.000 0.000 0.255 66 D C 1.179 177.386 176.300 -0.155 0.000 1.237 66 D CA 0.538 54.458 54.000 -0.134 0.000 0.883 66 D CB 1.293 42.023 40.800 -0.117 0.000 1.087 66 D HN 0.142 nan 8.370 nan 0.000 0.485 67 A N 4.610 127.364 122.820 -0.109 0.000 2.019 67 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 67 A C 1.866 179.394 177.584 -0.092 0.000 1.164 67 A CA 1.164 53.139 52.037 -0.103 0.000 0.644 67 A CB -0.233 18.725 19.000 -0.070 0.000 0.805 67 A HN 0.724 nan 8.150 nan 0.000 0.449 68 E N -0.098 120.059 120.200 -0.072 0.000 2.072 68 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 68 E C 1.907 178.471 176.600 -0.059 0.000 0.985 68 E CA 1.103 57.477 56.400 -0.045 0.000 0.801 68 E CB -0.283 29.405 29.700 -0.020 0.000 0.750 68 E HN 0.640 nan 8.360 nan 0.000 0.452 69 L N 0.894 122.053 121.223 -0.107 0.000 2.056 69 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 69 L C 2.716 179.461 176.870 -0.208 0.000 1.078 69 L CA 1.159 55.910 54.840 -0.149 0.000 0.749 69 L CB -0.461 41.458 42.059 -0.233 0.000 0.901 69 L HN 0.195 nan 8.230 nan 0.000 0.433 70 E N 0.428 120.472 120.200 -0.260 0.000 2.058 70 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 70 E C 2.303 178.828 176.600 -0.126 0.000 0.997 70 E CA 1.571 57.828 56.400 -0.239 0.000 0.801 70 E CB -0.092 29.475 29.700 -0.221 0.000 0.746 70 E HN 0.307 nan 8.360 nan 0.000 0.450 71 M N 0.391 119.940 119.600 -0.085 0.000 2.159 71 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 71 M C 2.103 178.393 176.300 -0.018 0.000 1.063 71 M CA 1.431 56.706 55.300 -0.041 0.000 1.110 71 M CB -0.358 32.227 32.600 -0.023 0.000 1.374 71 M HN 0.262 nan 8.290 nan 0.000 0.411 72 M N 0.197 119.791 119.600 -0.010 0.000 2.156 72 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 72 M C 1.903 178.191 176.300 -0.019 0.000 1.067 72 M CA 1.425 56.742 55.300 0.027 0.000 1.131 72 M CB -1.054 31.600 32.600 0.089 0.000 1.368 72 M HN 0.111 nan 8.290 nan 0.000 0.416 73 V N 0.371 120.269 119.914 -0.027 0.000 2.332 73 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 73 V C 2.415 178.491 176.094 -0.030 0.000 1.055 73 V CA 2.089 64.381 62.300 -0.014 0.000 1.038 73 V CB -0.695 31.136 31.823 0.013 0.000 0.651 73 V HN 0.472 nan 8.190 nan 0.000 0.450 74 R N -0.796 119.686 120.500 -0.030 0.000 2.092 74 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 74 R C 2.176 178.476 176.300 -0.000 0.000 1.119 74 R CA 1.217 57.308 56.100 -0.015 0.000 0.970 74 R CB -0.448 29.840 30.300 -0.019 0.000 0.864 74 R HN 0.365 nan 8.270 nan 0.000 0.440 75 L N 1.096 122.320 121.223 0.001 0.000 2.093 75 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 75 L C 1.886 178.791 176.870 0.059 0.000 1.085 75 L CA 1.547 56.417 54.840 0.051 0.000 0.755 75 L CB -0.223 41.889 42.059 0.090 0.000 0.904 75 L HN 0.109 nan 8.230 nan 0.000 0.435 76 I N -0.769 119.704 120.570 -0.163 0.000 2.208 76 I HA -0.377 3.793 4.170 -0.000 0.000 0.245 76 I C 2.499 178.621 176.117 0.008 0.000 1.097 76 I CA 1.559 62.679 61.300 -0.300 0.000 1.363 76 I CB -0.380 37.331 38.000 -0.481 0.000 1.051 76 I HN 0.406 nan 8.210 nan 0.000 0.413 77 Q N -0.085 119.719 119.800 0.007 0.000 2.050 77 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 77 Q C 2.276 178.311 176.000 0.058 0.000 0.980 77 Q CA 2.129 57.954 55.803 0.037 0.000 0.840 77 Q CB -0.372 28.378 28.738 0.021 0.000 0.898 77 Q HN 0.474 nan 8.270 nan 0.000 0.424 78 T N 0.850 115.439 114.554 0.059 0.000 2.652 78 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 78 T C 1.781 176.532 174.700 0.085 0.000 1.039 78 T CA 1.029 63.166 62.100 0.062 0.000 1.153 78 T CB -0.069 68.832 68.868 0.055 0.000 0.863 78 T HN 0.152 nan 8.240 nan 0.000 0.428 79 R N 1.379 121.965 120.500 0.142 0.000 2.081 79 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 79 R C 2.198 178.578 176.300 0.134 0.000 1.131 79 R CA 1.033 57.226 56.100 0.155 0.000 0.960 79 R CB -0.976 29.482 30.300 0.262 0.000 0.856 79 R HN 0.374 nan 8.270 nan 0.000 0.436 80 N N 0.696 119.497 118.700 0.169 0.000 2.188 80 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 80 N C 1.750 177.301 175.510 0.068 0.000 1.018 80 N CA 0.936 54.062 53.050 0.127 0.000 0.858 80 N CB -0.274 38.300 38.487 0.145 0.000 0.989 80 N HN 0.219 nan 8.380 nan 0.000 0.426 81 R N 1.219 121.756 120.500 0.061 0.000 2.081 81 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 81 R C 1.412 177.728 176.300 0.026 0.000 1.131 81 R CA 1.429 57.552 56.100 0.038 0.000 0.960 81 R CB 0.018 30.339 30.300 0.035 0.000 0.856 81 R HN 0.333 nan 8.270 nan 0.000 0.436 82 E N -0.630 119.586 120.200 0.027 0.000 2.285 82 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 82 E C 2.026 178.625 176.600 -0.002 0.000 0.997 82 E CA 0.547 56.955 56.400 0.013 0.000 0.845 82 E CB 0.058 29.767 29.700 0.014 0.000 0.782 82 E HN 0.270 nan 8.360 nan 0.000 0.491 83 R N 0.871 121.367 120.500 -0.008 0.000 2.140 83 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 83 R C 1.200 177.471 176.300 -0.049 0.000 1.059 83 R CA 0.549 56.622 56.100 -0.045 0.000 1.000 83 R CB 0.063 30.315 30.300 -0.081 0.000 0.910 83 R HN 0.062 nan 8.270 nan 0.000 0.455 84 G N 1.128 109.915 108.800 -0.022 0.000 2.611 84 G HA2 0.214 4.174 3.960 -0.000 0.000 0.273 84 G HA3 0.214 4.174 3.960 -0.000 0.000 0.273 84 G C -2.220 172.674 174.900 -0.009 0.000 1.305 84 G CA -0.914 44.177 45.100 -0.014 0.000 1.010 84 G HN 0.128 nan 8.290 nan 0.000 0.509 85 P HA 0.220 nan 4.420 nan 0.000 0.266 85 P C -0.403 176.900 177.300 0.005 0.000 1.215 85 P CA -0.330 62.771 63.100 0.001 0.000 0.763 85 P CB 1.014 32.718 31.700 0.006 0.000 0.806 86 V N 3.706 123.622 119.914 0.003 0.000 2.389 86 V HA 0.382 4.502 4.120 -0.000 0.000 0.264 86 V C 0.618 176.715 176.094 0.005 0.000 1.049 86 V CA -0.232 62.071 62.300 0.004 0.000 0.932 86 V CB 0.270 32.095 31.823 0.003 0.000 1.011 86 V HN 0.657 nan 8.190 nan 0.000 0.475 87 A N 7.383 130.207 122.820 0.007 0.000 2.256 87 A HA 0.720 5.040 4.320 -0.000 0.000 0.317 87 A C 0.132 177.720 177.584 0.007 0.000 1.318 87 A CA -0.662 51.380 52.037 0.008 0.000 0.894 87 A CB 0.259 19.265 19.000 0.010 0.000 1.165 87 A HN 0.859 nan 8.150 nan 0.000 0.525 88 I N 0.000 120.574 120.570 0.006 0.000 2.984 88 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 88 I CA 0.000 61.303 61.300 0.006 0.000 1.566 88 I CB 0.000 38.003 38.000 0.005 0.000 1.214 88 I HN 0.000 nan 8.210 nan 0.000 0.494