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 1o4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.493 174.600 -0.178 0.000 1.055 1 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 1 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 2 I N 2.652 123.088 120.570 -0.223 0.000 2.179 2 I HA -0.124 4.054 4.170 0.013 0.000 0.242 2 I C 2.689 178.525 176.117 -0.469 0.000 1.088 2 I CA 1.597 62.648 61.300 -0.415 0.000 1.357 2 I CB -0.302 37.395 38.000 -0.506 0.000 1.051 2 I HN 0.382 nan 8.210 nan 0.000 0.409 3 Q N 0.388 120.016 119.800 -0.287 0.000 2.364 3 Q HA -0.125 4.222 4.340 0.013 0.000 0.209 3 Q C 2.232 178.187 176.000 -0.075 0.000 0.977 3 Q CA 1.448 57.209 55.803 -0.069 0.000 0.885 3 Q CB -0.148 28.591 28.738 0.003 0.000 0.941 3 Q HN 0.579 nan 8.270 nan 0.000 0.464 4 A N 0.783 123.511 122.820 -0.154 0.000 2.123 4 A HA -0.029 4.298 4.320 0.013 0.000 0.214 4 A C 0.666 178.106 177.584 -0.241 0.000 1.152 4 A CA 0.128 52.073 52.037 -0.153 0.000 0.728 4 A CB 0.192 19.116 19.000 -0.126 0.000 0.814 4 A HN 0.088 nan 8.150 nan 0.000 0.464 5 E N 1.423 121.380 120.200 -0.406 0.000 2.376 5 E HA -0.001 4.356 4.350 0.013 0.000 0.266 5 E C 0.848 177.106 176.600 -0.569 0.000 1.009 5 E CA 0.057 56.024 56.400 -0.722 0.000 0.902 5 E CB 0.530 29.286 29.700 -1.574 0.000 0.972 5 E HN 0.626 nan 8.360 nan 0.000 0.439 6 E N 4.872 124.802 120.200 -0.450 0.000 2.268 6 E HA -0.176 4.182 4.350 0.013 0.000 0.195 6 E C 1.102 177.666 176.600 -0.061 0.000 0.995 6 E CA 0.944 57.213 56.400 -0.218 0.000 0.836 6 E CB -0.190 29.449 29.700 -0.101 0.000 0.763 6 E HN 0.763 nan 8.360 nan 0.000 0.491 7 W N -0.303 121.075 121.300 0.130 0.000 3.290 7 W HA 0.208 4.873 4.660 0.009 0.000 0.287 7 W C -0.084 176.637 176.519 0.337 0.000 1.288 7 W CA -0.967 56.467 57.345 0.149 0.000 1.725 7 W CB -0.769 28.679 29.460 -0.020 0.000 1.103 7 W HN -0.179 nan 8.180 nan 0.000 0.670 8 Y N 1.797 122.162 120.300 0.109 0.000 2.425 8 Y HA 0.241 4.800 4.550 0.016 0.000 0.347 8 Y C 0.126 176.191 175.900 0.275 0.000 0.976 8 Y CA -1.461 56.757 58.100 0.197 0.000 1.190 8 Y CB 0.073 38.456 38.460 -0.127 0.000 1.136 8 Y HN -0.204 nan 8.280 nan 0.000 0.517 9 F N 3.538 123.232 119.950 -0.426 0.000 2.765 9 F HA 0.263 4.797 4.527 0.012 0.000 0.302 9 F C 1.667 177.181 175.800 -0.477 0.000 1.111 9 F CA 0.257 58.053 58.000 -0.338 0.000 1.359 9 F CB -0.355 38.547 39.000 -0.164 0.000 1.097 9 F HN 0.822 nan 8.300 nan 0.000 0.577 10 G N 0.641 108.890 108.800 -0.917 0.000 2.583 10 G HA2 -0.392 3.575 3.960 0.013 0.000 0.292 10 G HA3 -0.392 3.575 3.960 0.013 0.000 0.292 10 G C 0.474 175.297 174.900 -0.128 0.000 1.203 10 G CA 0.039 44.826 45.100 -0.521 0.000 0.987 10 G HN 0.277 nan 8.290 nan 0.000 0.554 11 K N 1.583 121.978 120.400 -0.009 0.000 2.187 11 K HA 0.453 4.780 4.320 0.013 0.000 0.242 11 K C 0.416 177.029 176.600 0.021 0.000 1.179 11 K CA -0.068 56.235 56.287 0.027 0.000 1.097 11 K CB -0.985 31.541 32.500 0.044 0.000 1.634 11 K HN 0.615 nan 8.250 nan 0.000 0.335 12 I N -0.452 120.134 120.570 0.027 0.000 2.646 12 I HA 0.422 4.599 4.170 0.013 0.000 0.299 12 I C 0.240 176.369 176.117 0.021 0.000 1.036 12 I CA -0.950 60.372 61.300 0.037 0.000 1.074 12 I CB 1.871 39.919 38.000 0.080 0.000 1.258 12 I HN 0.170 nan 8.210 nan 0.000 0.430 13 T N 0.822 115.383 114.554 0.011 0.000 2.766 13 T HA 0.234 4.592 4.350 0.013 0.000 0.295 13 T C 1.028 175.711 174.700 -0.027 0.000 1.024 13 T CA -0.224 61.870 62.100 -0.010 0.000 1.018 13 T CB 1.266 70.128 68.868 -0.011 0.000 1.002 13 T HN 0.919 nan 8.240 nan 0.000 0.532 14 R N 0.247 120.702 120.500 -0.074 0.000 2.081 14 R HA -0.092 4.255 4.340 0.013 0.000 0.235 14 R C 2.626 178.892 176.300 -0.056 0.000 1.131 14 R CA 1.354 57.366 56.100 -0.146 0.000 0.960 14 R CB -0.281 29.861 30.300 -0.264 0.000 0.856 14 R HN 0.805 nan 8.270 nan 0.000 0.436 15 R N 0.258 120.738 120.500 -0.033 0.000 2.096 15 R HA -0.187 4.160 4.340 0.013 0.000 0.235 15 R C 2.074 178.384 176.300 0.017 0.000 1.127 15 R CA 1.954 58.053 56.100 -0.001 0.000 0.968 15 R CB -0.163 30.135 30.300 -0.004 0.000 0.861 15 R HN 0.194 nan 8.270 nan 0.000 0.440 16 E N 0.491 120.700 120.200 0.015 0.000 2.051 16 E HA -0.163 4.194 4.350 0.013 0.000 0.192 16 E C 1.836 178.454 176.600 0.030 0.000 0.991 16 E CA 2.072 58.489 56.400 0.028 0.000 0.799 16 E CB -0.175 29.546 29.700 0.035 0.000 0.748 16 E HN 0.406 nan 8.360 nan 0.000 0.449 17 S N -0.035 115.681 115.700 0.027 0.000 2.383 17 S HA -0.215 4.262 4.470 0.013 0.000 0.229 17 S C 1.898 176.520 174.600 0.037 0.000 1.030 17 S CA 1.388 59.597 58.200 0.015 0.000 1.002 17 S CB -0.466 62.768 63.200 0.057 0.000 0.829 17 S HN 0.390 nan 8.310 nan 0.000 0.467 18 E N 0.994 121.239 120.200 0.076 0.000 2.106 18 E HA -0.063 4.294 4.350 0.013 0.000 0.192 18 E C 2.389 179.007 176.600 0.030 0.000 0.984 18 E CA 0.734 57.172 56.400 0.063 0.000 0.806 18 E CB -0.193 29.560 29.700 0.088 0.000 0.750 18 E HN 0.536 nan 8.360 nan 0.000 0.458 19 R N 0.947 121.464 120.500 0.028 0.000 2.081 19 R HA -0.144 4.204 4.340 0.013 0.000 0.235 19 R C 2.277 178.589 176.300 0.020 0.000 1.131 19 R CA 1.077 57.190 56.100 0.023 0.000 0.960 19 R CB -0.175 30.140 30.300 0.025 0.000 0.856 19 R HN 0.167 nan 8.270 nan 0.000 0.436 20 L N 0.421 121.655 121.223 0.018 0.000 2.056 20 L HA -0.164 4.184 4.340 0.013 0.000 0.207 20 L C 2.305 179.170 176.870 -0.007 0.000 1.078 20 L CA 1.063 55.912 54.840 0.014 0.000 0.749 20 L CB -0.215 41.850 42.059 0.011 0.000 0.901 20 L HN 0.241 nan 8.230 nan 0.000 0.433 21 L N -0.795 120.416 121.223 -0.021 0.000 2.313 21 L HA -0.077 4.271 4.340 0.013 0.000 0.214 21 L C 1.367 178.235 176.870 -0.004 0.000 1.119 21 L CA 0.337 55.162 54.840 -0.025 0.000 0.809 21 L CB -0.061 41.973 42.059 -0.041 0.000 0.933 21 L HN 0.209 nan 8.230 nan 0.000 0.449 22 L N 1.089 122.316 121.223 0.007 0.000 2.919 22 L HA 0.079 4.426 4.340 0.013 0.000 0.242 22 L C 0.316 177.197 176.870 0.019 0.000 1.366 22 L CA -0.143 54.708 54.840 0.018 0.000 1.212 22 L CB -0.827 41.244 42.059 0.020 0.000 1.604 22 L HN 0.225 nan 8.230 nan 0.000 0.433 23 N N 0.551 119.259 118.700 0.012 0.000 2.419 23 N HA 0.223 4.971 4.740 0.013 0.000 0.277 23 N C 0.879 176.392 175.510 0.005 0.000 1.006 23 N CA 0.118 53.173 53.050 0.009 0.000 0.923 23 N CB 2.106 40.596 38.487 0.005 0.000 1.140 23 N HN 0.190 nan 8.380 nan 0.000 0.488 24 A N 3.726 126.548 122.820 0.004 0.000 2.084 24 A HA -0.152 4.175 4.320 0.013 0.000 0.221 24 A C 1.548 179.109 177.584 -0.039 0.000 1.161 24 A CA 1.434 53.466 52.037 -0.008 0.000 0.653 24 A CB -0.264 18.733 19.000 -0.005 0.000 0.802 24 A HN 0.870 nan 8.150 nan 0.000 0.457 25 E N 0.036 120.217 120.200 -0.031 0.000 2.435 25 E HA -0.024 4.333 4.350 0.013 0.000 0.195 25 E C -0.344 176.229 176.600 -0.044 0.000 1.029 25 E CA -0.302 56.074 56.400 -0.040 0.000 0.865 25 E CB -0.039 29.646 29.700 -0.025 0.000 0.833 25 E HN 0.471 nan 8.360 nan 0.000 0.510 26 N N 2.918 121.596 118.700 -0.035 0.000 2.442 26 N HA 0.080 4.828 4.740 0.013 0.000 0.265 26 N C -2.185 173.290 175.510 -0.058 0.000 1.138 26 N CA -0.917 52.113 53.050 -0.033 0.000 0.956 26 N CB 0.594 39.071 38.487 -0.017 0.000 1.067 26 N HN 0.066 nan 8.380 nan 0.000 0.474 27 P HA 0.225 nan 4.420 nan 0.000 0.278 27 P C -0.313 176.912 177.300 -0.125 0.000 1.266 27 P CA -0.511 62.526 63.100 -0.106 0.000 0.807 27 P CB 1.219 32.867 31.700 -0.087 0.000 1.094 28 R N -0.266 120.103 120.500 -0.218 0.000 2.585 28 R HA 0.305 4.652 4.340 0.013 0.000 0.275 28 R C 1.283 177.299 176.300 -0.473 0.000 1.018 28 R CA 1.145 57.015 56.100 -0.383 0.000 1.072 28 R CB -0.758 29.158 30.300 -0.641 0.000 0.953 28 R HN 0.915 nan 8.270 nan 0.000 0.419 29 G N 1.847 110.529 108.800 -0.196 0.000 2.175 29 G HA2 -0.271 3.696 3.960 0.013 0.000 0.244 29 G HA3 -0.271 3.696 3.960 0.013 0.000 0.244 29 G C 0.230 175.231 174.900 0.168 0.000 0.982 29 G CA 0.074 45.209 45.100 0.058 0.000 0.641 29 G HN 0.596 nan 8.290 nan 0.000 0.527 30 T N 1.462 116.077 114.554 0.102 0.000 2.928 30 T HA 0.500 4.858 4.350 0.013 0.000 0.305 30 T C 0.017 174.829 174.700 0.185 0.000 1.035 30 T CA 1.109 63.282 62.100 0.121 0.000 1.145 30 T CB 0.435 69.315 68.868 0.020 0.000 0.963 30 T HN 1.153 nan 8.240 nan 0.000 0.545 31 F N 2.088 122.017 119.950 -0.035 0.000 2.754 31 F HA 0.828 5.361 4.527 0.011 0.000 0.320 31 F C -1.943 173.801 175.800 -0.092 0.000 1.156 31 F CA -1.753 56.211 58.000 -0.061 0.000 0.950 31 F CB 1.179 40.149 39.000 -0.050 0.000 1.388 31 F HN 0.505 nan 8.300 nan 0.000 0.485 32 L N -0.312 120.849 121.223 -0.103 0.000 2.710 32 L HA 0.871 5.218 4.340 0.013 0.000 0.260 32 L C -2.057 174.888 176.870 0.125 0.000 0.993 32 L CA -1.064 53.630 54.840 -0.243 0.000 0.877 32 L CB 1.581 43.118 42.059 -0.870 0.000 1.461 32 L HN 0.624 nan 8.230 nan 0.000 0.413 33 V N 1.263 121.338 119.914 0.269 0.000 2.540 33 V HA 0.884 5.011 4.120 0.013 0.000 0.302 33 V C -0.169 176.066 176.094 0.235 0.000 1.035 33 V CA -0.347 62.175 62.300 0.370 0.000 0.873 33 V CB 1.648 33.837 31.823 0.610 0.000 0.992 33 V HN 1.042 nan 8.190 nan 0.000 0.428 34 R N 2.393 123.024 120.500 0.220 0.000 2.885 34 R HA 0.710 5.058 4.340 0.013 0.000 0.260 34 R C -0.906 175.578 176.300 0.306 0.000 1.107 34 R CA -1.041 55.117 56.100 0.096 0.000 0.978 34 R CB 1.889 32.219 30.300 0.051 0.000 1.227 34 R HN 0.519 nan 8.270 nan 0.000 0.473 35 E N 0.831 121.168 120.200 0.228 0.000 2.373 35 E HA 0.093 4.451 4.350 0.013 0.000 0.263 35 E C -0.561 176.108 176.600 0.115 0.000 1.073 35 E CA -0.335 56.201 56.400 0.225 0.000 0.894 35 E CB 1.360 31.151 29.700 0.151 0.000 1.008 35 E HN 0.442 nan 8.360 nan 0.000 0.420 36 S N 1.237 116.975 115.700 0.064 0.000 2.564 36 S HA -0.010 4.467 4.470 0.013 0.000 0.278 36 S C 0.868 175.468 174.600 0.001 0.000 1.333 36 S CA -0.210 58.004 58.200 0.023 0.000 1.048 36 S CB 0.708 63.907 63.200 -0.001 0.000 0.900 36 S HN 0.490 nan 8.310 nan 0.000 0.505 37 E N 1.769 121.959 120.200 -0.017 0.000 2.072 37 E HA -0.084 4.274 4.350 0.013 0.000 0.191 37 E C 1.393 177.981 176.600 -0.020 0.000 0.985 37 E CA 1.607 57.995 56.400 -0.021 0.000 0.801 37 E CB 0.010 29.688 29.700 -0.037 0.000 0.750 37 E HN 0.912 nan 8.360 nan 0.000 0.452 38 T N -2.603 111.937 114.554 -0.024 0.000 3.040 38 T HA 0.122 4.479 4.350 0.013 0.000 0.266 38 T C 0.474 175.161 174.700 -0.022 0.000 1.005 38 T CA -0.328 61.759 62.100 -0.021 0.000 0.906 38 T CB 0.674 69.529 68.868 -0.022 0.000 1.082 38 T HN -0.201 nan 8.240 nan 0.000 0.531 39 T N 2.802 117.340 114.554 -0.026 0.000 2.874 39 T HA 0.386 4.743 4.350 0.013 0.000 0.321 39 T C -0.368 174.300 174.700 -0.052 0.000 1.075 39 T CA -0.668 61.412 62.100 -0.034 0.000 0.966 39 T CB 1.513 70.363 68.868 -0.030 0.000 1.001 39 T HN 0.264 nan 8.240 nan 0.000 0.476 40 K N 1.845 122.217 120.400 -0.048 0.000 2.448 40 K HA 0.317 4.645 4.320 0.013 0.000 0.278 40 K C 1.379 177.925 176.600 -0.090 0.000 1.009 40 K CA 1.164 57.416 56.287 -0.059 0.000 0.995 40 K CB -0.017 32.459 32.500 -0.040 0.000 0.917 40 K HN 0.835 nan 8.250 nan 0.000 0.481 41 G N 1.572 110.293 108.800 -0.131 0.000 2.179 41 G HA2 -0.287 3.681 3.960 0.013 0.000 0.260 41 G HA3 -0.287 3.681 3.960 0.013 0.000 0.260 41 G C -0.057 174.669 174.900 -0.291 0.000 0.977 41 G CA 0.251 45.241 45.100 -0.184 0.000 0.641 41 G HN 0.905 nan 8.290 nan 0.000 0.533 42 A N -0.723 121.939 122.820 -0.263 0.000 2.320 42 A HA 0.889 5.217 4.320 0.013 0.000 0.334 42 A C -0.436 176.974 177.584 -0.290 0.000 1.147 42 A CA -0.677 51.217 52.037 -0.237 0.000 0.820 42 A CB 1.057 20.002 19.000 -0.091 0.000 1.218 42 A HN 0.575 nan 8.150 nan 0.000 0.482 43 Y N -0.886 119.494 120.300 0.133 0.000 2.596 43 Y HA 0.601 5.159 4.550 0.013 0.000 0.326 43 Y C 0.381 176.373 175.900 0.153 0.000 1.167 43 Y CA -0.551 57.666 58.100 0.195 0.000 1.246 43 Y CB 1.844 40.473 38.460 0.281 0.000 1.347 43 Y HN 0.714 nan 8.280 nan 0.000 0.515 44 C N 2.488 122.002 119.300 0.357 0.000 2.481 44 C HA 0.576 5.043 4.460 0.013 0.000 0.324 44 C C -1.284 173.859 174.990 0.255 0.000 1.170 44 C CA -0.861 58.302 59.018 0.242 0.000 1.361 44 C CB -0.183 27.653 27.740 0.160 0.000 1.977 44 C HN 0.703 nan 8.230 nan 0.000 0.459 45 L N 5.925 127.293 121.223 0.241 0.000 2.255 45 L HA 0.556 4.904 4.340 0.013 0.000 0.289 45 L C -0.035 176.973 176.870 0.230 0.000 1.046 45 L CA 0.799 55.775 54.840 0.226 0.000 0.816 45 L CB 1.092 43.248 42.059 0.162 0.000 1.197 45 L HN 0.719 nan 8.230 nan 0.000 0.427 46 S N 4.150 119.959 115.700 0.182 0.000 2.442 46 S HA 0.768 5.245 4.470 0.013 0.000 0.297 46 S C -0.562 174.070 174.600 0.053 0.000 1.131 46 S CA -0.579 57.665 58.200 0.072 0.000 1.092 46 S CB 1.429 64.705 63.200 0.126 0.000 0.998 46 S HN 0.439 nan 8.310 nan 0.000 0.478 47 V N 2.706 122.617 119.914 -0.004 0.000 2.789 47 V HA 0.589 4.716 4.120 0.013 0.000 0.311 47 V C 0.101 176.199 176.094 0.007 0.000 1.073 47 V CA -0.998 61.349 62.300 0.078 0.000 0.921 47 V CB 2.178 34.108 31.823 0.177 0.000 1.009 47 V HN 0.924 nan 8.190 nan 0.000 0.426 48 S N 1.982 117.698 115.700 0.026 0.000 2.616 48 S HA 0.730 5.207 4.470 0.013 0.000 0.277 48 S C -0.794 173.819 174.600 0.022 0.000 1.234 48 S CA -0.380 57.824 58.200 0.006 0.000 1.028 48 S CB 1.897 65.100 63.200 0.005 0.000 0.988 48 S HN 0.804 nan 8.310 nan 0.000 0.522 49 D N -0.335 120.086 120.400 0.035 0.000 2.610 49 D HA 0.706 5.353 4.640 0.013 0.000 0.271 49 D C -1.816 174.563 176.300 0.132 0.000 1.174 49 D CA -0.615 53.422 54.000 0.060 0.000 0.949 49 D CB 1.834 42.669 40.800 0.058 0.000 1.430 49 D HN 0.521 nan 8.370 nan 0.000 0.467 50 F N 1.217 121.149 119.950 -0.030 0.000 2.654 50 F HA 0.430 4.964 4.527 0.012 0.000 0.314 50 F C -1.969 173.829 175.800 -0.004 0.000 1.116 50 F CA -0.526 57.461 58.000 -0.022 0.000 1.017 50 F CB 1.395 40.373 39.000 -0.036 0.000 1.285 50 F HN 0.356 nan 8.300 nan 0.000 0.448 51 D N 2.685 122.632 120.400 -0.755 0.000 2.615 51 D HA 0.270 4.917 4.640 0.013 0.000 0.267 51 D C -0.626 175.269 176.300 -0.675 0.000 1.236 51 D CA -0.692 53.031 54.000 -0.462 0.000 0.839 51 D CB 0.695 41.393 40.800 -0.170 0.000 1.380 51 D HN 0.263 nan 8.370 nan 0.000 0.433 52 N N -0.229 118.288 118.700 -0.306 0.000 2.381 52 N HA -0.010 4.738 4.740 0.013 0.000 0.182 52 N C 1.466 176.868 175.510 -0.179 0.000 1.025 52 N CA 1.284 54.209 53.050 -0.208 0.000 0.888 52 N CB -0.288 38.166 38.487 -0.056 0.000 0.965 52 N HN 0.576 nan 8.380 nan 0.000 0.438 53 A N 1.328 124.049 122.820 -0.166 0.000 1.843 53 A HA -0.023 4.304 4.320 0.013 0.000 0.213 53 A C 2.041 179.545 177.584 -0.134 0.000 1.202 53 A CA 1.122 53.089 52.037 -0.116 0.000 0.607 53 A CB -0.116 18.834 19.000 -0.083 0.000 0.847 53 A HN 0.153 nan 8.150 nan 0.000 0.445 54 K N -1.264 119.030 120.400 -0.175 0.000 2.323 54 K HA 0.305 4.632 4.320 0.013 0.000 0.197 54 K C 1.148 177.621 176.600 -0.211 0.000 1.043 54 K CA 0.448 56.640 56.287 -0.158 0.000 0.997 54 K CB 0.026 32.449 32.500 -0.128 0.000 0.807 54 K HN 0.658 nan 8.250 nan 0.000 0.497 55 G N 1.953 110.508 108.800 -0.409 0.000 2.562 55 G HA2 -0.294 3.674 3.960 0.013 0.000 0.250 55 G HA3 -0.294 3.674 3.960 0.013 0.000 0.250 55 G C -0.750 173.946 174.900 -0.341 0.000 1.269 55 G CA -0.341 44.467 45.100 -0.488 0.000 0.919 55 G HN 0.184 nan 8.290 nan 0.000 0.574 56 L N 2.188 123.443 121.223 0.054 0.000 2.410 56 L HA 0.608 4.955 4.340 0.013 0.000 0.273 56 L C 0.525 177.422 176.870 0.045 0.000 1.144 56 L CA 0.564 55.513 54.840 0.181 0.000 0.863 56 L CB -0.040 42.153 42.059 0.224 0.000 1.140 56 L HN 1.171 nan 8.230 nan 0.000 0.463 57 N N 2.768 121.483 118.700 0.025 0.000 2.853 57 N HA 0.759 5.507 4.740 0.013 0.000 0.258 57 N C -1.883 173.612 175.510 -0.026 0.000 1.444 57 N CA -1.053 51.991 53.050 -0.011 0.000 0.837 57 N CB 1.703 40.169 38.487 -0.035 0.000 1.489 57 N HN 0.204 nan 8.380 nan 0.000 0.529 58 V N -0.198 119.676 119.914 -0.066 0.000 2.735 58 V HA 0.592 4.719 4.120 0.013 0.000 0.310 58 V C -0.690 175.241 176.094 -0.272 0.000 1.061 58 V CA -0.730 61.476 62.300 -0.156 0.000 0.913 58 V CB 1.696 33.416 31.823 -0.171 0.000 1.005 58 V HN 0.622 nan 8.190 nan 0.000 0.428 59 K N 2.399 122.579 120.400 -0.367 0.000 2.328 59 K HA 0.635 4.963 4.320 0.013 0.000 0.246 59 K C -1.157 174.975 176.600 -0.781 0.000 0.955 59 K CA -0.708 55.294 56.287 -0.475 0.000 0.817 59 K CB 2.027 34.352 32.500 -0.292 0.000 1.208 59 K HN 0.747 nan 8.250 nan 0.000 0.432 60 H N 1.455 120.220 119.070 -0.508 0.000 2.600 60 H HA 0.377 4.940 4.556 0.012 0.000 0.357 60 H C -0.910 174.025 175.328 -0.654 0.000 1.106 60 H CA -0.448 55.365 56.048 -0.391 0.000 1.193 60 H CB 1.418 31.070 29.762 -0.182 0.000 1.594 60 H HN 0.449 nan 8.280 nan 0.000 0.526 61 Y N 0.750 121.108 120.300 0.097 0.000 2.373 61 Y HA 0.200 4.758 4.550 0.013 0.000 0.336 61 Y C 0.427 176.365 175.900 0.063 0.000 0.979 61 Y CA -0.839 57.286 58.100 0.042 0.000 1.080 61 Y CB 2.009 40.445 38.460 -0.040 0.000 1.190 61 Y HN 0.397 nan 8.280 nan 0.000 0.446 62 K N 3.928 124.433 120.400 0.174 0.000 2.322 62 K HA 0.495 4.823 4.320 0.013 0.000 0.283 62 K C -1.065 175.615 176.600 0.132 0.000 1.042 62 K CA -0.114 56.252 56.287 0.133 0.000 0.958 62 K CB 0.480 33.028 32.500 0.080 0.000 0.984 62 K HN 0.704 nan 8.250 nan 0.000 0.473 63 I N 5.551 126.212 120.570 0.151 0.000 2.355 63 I HA 0.298 4.476 4.170 0.013 0.000 0.288 63 I C -0.010 176.146 176.117 0.065 0.000 0.999 63 I CA -0.984 60.407 61.300 0.152 0.000 1.163 63 I CB 1.273 39.453 38.000 0.300 0.000 1.316 63 I HN 0.466 nan 8.210 nan 0.000 0.454 64 R N 4.348 124.721 120.500 -0.212 0.000 2.536 64 R HA 0.553 4.900 4.340 0.013 0.000 0.279 64 R C -0.505 175.565 176.300 -0.383 0.000 1.001 64 R CA -1.087 54.793 56.100 -0.366 0.000 1.027 64 R CB 1.300 31.219 30.300 -0.635 0.000 1.096 64 R HN 0.348 nan 8.270 nan 0.000 0.502 65 K N 2.046 122.265 120.400 -0.302 0.000 2.545 65 K HA 0.366 4.694 4.320 0.013 0.000 0.252 65 K C -1.164 175.275 176.600 -0.269 0.000 0.948 65 K CA -0.274 55.759 56.287 -0.423 0.000 0.827 65 K CB 0.735 32.986 32.500 -0.416 0.000 1.128 65 K HN 0.488 nan 8.250 nan 0.000 0.429 66 L N 3.614 124.715 121.223 -0.203 0.000 2.375 66 L HA 0.306 4.654 4.340 0.013 0.000 0.271 66 L C 0.963 177.777 176.870 -0.093 0.000 1.107 66 L CA -0.628 54.168 54.840 -0.072 0.000 0.806 66 L CB 1.038 43.118 42.059 0.034 0.000 1.146 66 L HN 0.742 nan 8.230 nan 0.000 0.447 67 D N 0.452 120.822 120.400 -0.051 0.000 2.218 67 D HA -0.139 4.509 4.640 0.013 0.000 0.204 67 D C 1.935 178.220 176.300 -0.025 0.000 0.976 67 D CA 1.683 55.660 54.000 -0.038 0.000 0.853 67 D CB 0.280 41.068 40.800 -0.021 0.000 0.939 67 D HN 0.707 nan 8.370 nan 0.000 0.481 68 S N -0.761 114.929 115.700 -0.017 0.000 2.507 68 S HA 0.087 4.564 4.470 0.013 0.000 0.235 68 S C 1.745 176.344 174.600 -0.001 0.000 0.988 68 S CA 1.113 59.310 58.200 -0.004 0.000 0.944 68 S CB 0.413 63.614 63.200 0.001 0.000 0.762 68 S HN 0.344 nan 8.310 nan 0.000 0.526 69 G N 0.130 108.915 108.800 -0.026 0.000 2.278 69 G HA2 -0.057 3.911 3.960 0.013 0.000 0.210 69 G HA3 -0.057 3.911 3.960 0.013 0.000 0.210 69 G C 0.374 175.265 174.900 -0.015 0.000 1.000 69 G CA -0.267 44.823 45.100 -0.016 0.000 0.635 69 G HN 1.065 nan 8.290 nan 0.000 0.495 70 G N 0.024 108.833 108.800 0.016 0.000 2.467 70 G HA2 0.551 4.519 3.960 0.013 0.000 0.257 70 G HA3 0.551 4.519 3.960 0.013 0.000 0.257 70 G C -0.652 174.292 174.900 0.073 0.000 1.227 70 G CA -0.363 44.813 45.100 0.126 0.000 0.835 70 G HN 0.272 nan 8.290 nan 0.000 0.556 71 F N 0.917 121.022 119.950 0.258 0.000 2.469 71 F HA 0.636 5.170 4.527 0.011 0.000 0.332 71 F C -0.088 175.940 175.800 0.380 0.000 1.103 71 F CA -0.353 57.785 58.000 0.231 0.000 0.979 71 F CB 2.113 41.252 39.000 0.231 0.000 1.137 71 F HN 0.642 nan 8.300 nan 0.000 0.463 72 Y N 0.381 120.912 120.300 0.385 0.000 2.662 72 Y HA 0.552 5.108 4.550 0.011 0.000 0.334 72 Y C -0.844 175.207 175.900 0.252 0.000 1.185 72 Y CA -1.392 56.904 58.100 0.326 0.000 1.074 72 Y CB 0.517 39.078 38.460 0.169 0.000 1.330 72 Y HN 0.413 nan 8.280 nan 0.000 0.458 73 I N 0.414 121.234 120.570 0.417 0.000 2.729 73 I HA 0.053 4.230 4.170 0.013 0.000 0.256 73 I C 0.749 177.096 176.117 0.383 0.000 1.115 73 I CA 0.938 62.394 61.300 0.260 0.000 1.446 73 I CB 0.564 38.616 38.000 0.087 0.000 1.176 73 I HN 0.750 nan 8.210 nan 0.000 0.446 74 T N -0.393 114.395 114.554 0.391 0.000 2.797 74 T HA 0.173 4.530 4.350 0.013 0.000 0.279 74 T C 1.132 175.876 174.700 0.073 0.000 0.991 74 T CA -0.257 61.993 62.100 0.251 0.000 0.979 74 T CB 1.365 70.317 68.868 0.141 0.000 0.943 74 T HN 0.262 nan 8.240 nan 0.000 0.444 75 S N 4.907 120.471 115.700 -0.226 0.000 2.469 75 S HA -0.079 4.399 4.470 0.013 0.000 0.238 75 S C 1.781 176.120 174.600 -0.436 0.000 0.998 75 S CA 0.307 58.038 58.200 -0.781 0.000 0.957 75 S CB -0.226 62.629 63.200 -0.574 0.000 0.764 75 S HN 0.682 nan 8.310 nan 0.000 0.514 76 R N 1.256 121.624 120.500 -0.219 0.000 2.189 76 R HA 0.120 4.468 4.340 0.013 0.000 0.218 76 R C 0.141 176.316 176.300 -0.207 0.000 1.074 76 R CA 0.724 56.721 56.100 -0.172 0.000 0.991 76 R CB -0.878 29.366 30.300 -0.094 0.000 0.883 76 R HN 0.435 nan 8.270 nan 0.000 0.457 77 T N 2.029 116.458 114.554 -0.209 0.000 3.068 77 T HA 0.320 4.678 4.350 0.013 0.000 0.364 77 T C -0.241 174.205 174.700 -0.423 0.000 1.161 77 T CA -0.451 61.448 62.100 -0.336 0.000 1.155 77 T CB 1.564 70.313 68.868 -0.198 0.000 1.060 77 T HN 0.012 nan 8.240 nan 0.000 0.513 78 Q N 1.800 121.243 119.800 -0.595 0.000 2.248 78 Q HA 0.765 5.113 4.340 0.013 0.000 0.263 78 Q C -1.104 174.333 176.000 -0.938 0.000 1.007 78 Q CA -0.875 54.661 55.803 -0.445 0.000 0.877 78 Q CB 1.949 30.580 28.738 -0.179 0.000 1.315 78 Q HN 0.492 nan 8.270 nan 0.000 0.454 79 F N -0.126 119.896 119.950 0.119 0.000 2.599 79 F HA 0.329 4.861 4.527 0.009 0.000 0.311 79 F C 0.881 176.803 175.800 0.203 0.000 1.076 79 F CA -0.975 57.082 58.000 0.095 0.000 0.937 79 F CB 1.249 40.281 39.000 0.053 0.000 1.282 79 F HN 0.400 nan 8.300 nan 0.000 0.460 80 N N 0.165 119.052 118.700 0.312 0.000 2.457 80 N HA -0.022 4.725 4.740 0.013 0.000 0.180 80 N C -0.122 175.591 175.510 0.338 0.000 1.050 80 N CA 0.600 53.813 53.050 0.273 0.000 0.906 80 N CB 0.114 38.699 38.487 0.163 0.000 0.968 80 N HN 0.590 nan 8.380 nan 0.000 0.445 81 S N -1.408 114.429 115.700 0.227 0.000 2.570 81 S HA 0.314 4.791 4.470 0.013 0.000 0.270 81 S C 0.440 174.723 174.600 -0.528 0.000 1.149 81 S CA -0.823 57.295 58.200 -0.138 0.000 0.837 81 S CB 1.271 64.438 63.200 -0.055 0.000 1.124 81 S HN -0.103 nan 8.310 nan 0.000 0.465 82 L N 1.402 121.966 121.223 -1.099 0.000 2.083 82 L HA 0.048 4.396 4.340 0.013 0.000 0.209 82 L C 2.462 179.160 176.870 -0.287 0.000 1.083 82 L CA 2.078 56.457 54.840 -0.769 0.000 0.752 82 L CB -1.271 40.374 42.059 -0.691 0.000 0.899 82 L HN 0.883 nan 8.230 nan 0.000 0.433 83 Q N -0.653 119.089 119.800 -0.097 0.000 2.096 83 Q HA -0.242 4.106 4.340 0.013 0.000 0.204 83 Q C 2.278 178.229 176.000 -0.081 0.000 0.982 83 Q CA 2.116 57.964 55.803 0.075 0.000 0.850 83 Q CB -0.326 28.488 28.738 0.126 0.000 0.901 83 Q HN 0.600 nan 8.270 nan 0.000 0.422 84 Q N -0.169 119.567 119.800 -0.107 0.000 2.167 84 Q HA -0.086 4.261 4.340 0.013 0.000 0.202 84 Q C 2.063 177.775 176.000 -0.481 0.000 0.970 84 Q CA 0.893 56.620 55.803 -0.127 0.000 0.855 84 Q CB -0.132 28.642 28.738 0.060 0.000 0.911 84 Q HN 0.400 nan 8.270 nan 0.000 0.438 85 L N -0.059 120.789 121.223 -0.626 0.000 2.017 85 L HA -0.177 4.171 4.340 0.013 0.000 0.208 85 L C 2.108 178.668 176.870 -0.517 0.000 1.073 85 L CA 0.976 55.223 54.840 -0.989 0.000 0.745 85 L CB -0.153 41.689 42.059 -0.362 0.000 0.894 85 L HN 0.037 nan 8.230 nan 0.000 0.432 86 V N 0.313 119.963 119.914 -0.441 0.000 2.343 86 V HA -0.291 3.836 4.120 0.013 0.000 0.247 86 V C 2.819 178.691 176.094 -0.369 0.000 1.051 86 V CA 1.685 63.683 62.300 -0.504 0.000 1.036 86 V CB -1.022 30.280 31.823 -0.868 0.000 0.654 86 V HN 0.617 nan 8.190 nan 0.000 0.451 87 A N -0.923 121.736 122.820 -0.267 0.000 1.902 87 A HA -0.277 4.051 4.320 0.013 0.000 0.217 87 A C 2.158 179.654 177.584 -0.147 0.000 1.181 87 A CA 2.120 54.062 52.037 -0.158 0.000 0.623 87 A CB -0.791 18.164 19.000 -0.075 0.000 0.818 87 A HN 0.654 nan 8.150 nan 0.000 0.443 88 Y N -0.872 119.209 120.300 -0.365 0.000 2.145 88 Y HA -0.271 4.286 4.550 0.011 0.000 0.286 88 Y C 2.031 177.756 175.900 -0.291 0.000 1.145 88 Y CA 2.073 59.970 58.100 -0.337 0.000 1.148 88 Y CB -0.464 37.600 38.460 -0.659 0.000 0.981 88 Y HN 0.386 nan 8.280 nan 0.000 0.507 89 Y N -0.675 119.551 120.300 -0.123 0.000 2.616 89 Y HA -0.100 4.458 4.550 0.013 0.000 0.296 89 Y C 2.349 178.070 175.900 -0.299 0.000 1.154 89 Y CA 0.882 58.858 58.100 -0.206 0.000 1.325 89 Y CB -0.069 38.263 38.460 -0.212 0.000 1.007 89 Y HN 0.075 nan 8.280 nan 0.000 0.542 90 S N -0.797 114.782 115.700 -0.201 0.000 2.528 90 S HA -0.016 4.462 4.470 0.013 0.000 0.219 90 S C 1.717 176.195 174.600 -0.203 0.000 0.985 90 S CA 0.526 58.603 58.200 -0.206 0.000 0.914 90 S CB 0.102 63.190 63.200 -0.186 0.000 0.776 90 S HN 0.295 nan 8.310 nan 0.000 0.526 91 K N 0.347 120.578 120.400 -0.283 0.000 2.399 91 K HA 0.223 4.551 4.320 0.013 0.000 0.196 91 K C -0.034 176.170 176.600 -0.659 0.000 1.117 91 K CA 0.477 56.504 56.287 -0.434 0.000 0.965 91 K CB 0.298 32.505 32.500 -0.488 0.000 0.983 91 K HN 0.395 nan 8.250 nan 0.000 0.531 92 H N -0.544 118.250 119.070 -0.460 0.000 2.505 92 H HA 0.371 4.934 4.556 0.012 0.000 0.338 92 H C 0.451 175.660 175.328 -0.199 0.000 1.057 92 H CA -0.197 55.608 56.048 -0.405 0.000 1.202 92 H CB 2.244 31.574 29.762 -0.720 0.000 1.466 92 H HN -0.016 nan 8.280 nan 0.000 0.499 93 A N 2.955 125.741 122.820 -0.056 0.000 1.898 93 A HA -0.095 4.232 4.320 0.013 0.000 0.214 93 A C 0.750 178.375 177.584 0.068 0.000 1.183 93 A CA 1.141 53.154 52.037 -0.039 0.000 0.622 93 A CB -0.038 18.893 19.000 -0.115 0.000 0.824 93 A HN 0.893 nan 8.150 nan 0.000 0.444 94 D N -2.116 118.340 120.400 0.094 0.000 3.771 94 D HA -0.217 4.430 4.640 0.013 0.000 0.145 94 D C 1.207 177.555 176.300 0.080 0.000 0.892 94 D CA 2.289 56.372 54.000 0.140 0.000 1.080 94 D CB -1.467 39.517 40.800 0.306 0.000 0.498 94 D HN 0.514 nan 8.370 nan 0.000 0.499 95 G N 0.051 108.897 108.800 0.075 0.000 3.042 95 G HA2 0.382 4.350 3.960 0.013 0.000 0.212 95 G HA3 0.382 4.350 3.960 0.013 0.000 0.212 95 G C 0.725 175.592 174.900 -0.055 0.000 1.166 95 G CA -0.070 45.045 45.100 0.025 0.000 0.767 95 G HN 0.298 nan 8.290 nan 0.000 0.546 96 L N 0.414 121.534 121.223 -0.171 0.000 2.466 96 L HA 0.101 4.448 4.340 0.013 0.000 0.257 96 L C 2.339 179.177 176.870 -0.054 0.000 1.189 96 L CA -0.842 53.789 54.840 -0.347 0.000 0.813 96 L CB 0.918 42.677 42.059 -0.501 0.000 1.118 96 L HN 0.274 nan 8.230 nan 0.000 0.471 97 C N -1.547 117.806 119.300 0.089 0.000 2.432 97 C HA 0.032 4.500 4.460 0.013 0.000 0.282 97 C C 0.847 175.935 174.990 0.164 0.000 1.388 97 C CA 0.100 59.207 59.018 0.149 0.000 1.777 97 C CB -1.274 26.581 27.740 0.193 0.000 1.882 97 C HN 0.832 nan 8.230 nan 0.000 0.520 98 H N 0.395 119.463 119.070 -0.004 0.000 3.005 98 H HA 0.311 4.874 4.556 0.012 0.000 0.311 98 H C -0.864 174.435 175.328 -0.050 0.000 1.366 98 H CA -0.457 55.585 56.048 -0.010 0.000 1.210 98 H CB 1.299 31.071 29.762 0.017 0.000 1.894 98 H HN 0.460 nan 8.280 nan 0.000 0.520 99 R N 2.871 123.191 120.500 -0.300 0.000 2.694 99 R HA 0.317 4.665 4.340 0.013 0.000 0.268 99 R C -0.382 175.936 176.300 0.031 0.000 1.061 99 R CA -0.544 55.471 56.100 -0.141 0.000 1.133 99 R CB 0.565 30.733 30.300 -0.220 0.000 1.020 99 R HN 0.266 nan 8.270 nan 0.000 0.475 100 L N 2.967 124.114 121.223 -0.127 0.000 2.410 100 L HA 0.076 4.424 4.340 0.013 0.000 0.273 100 L C 1.341 178.189 176.870 -0.036 0.000 1.144 100 L CA -0.084 54.611 54.840 -0.242 0.000 0.863 100 L CB 1.047 42.584 42.059 -0.870 0.000 1.140 100 L HN 1.039 nan 8.230 nan 0.000 0.463 101 T N -1.574 113.077 114.554 0.163 0.000 3.480 101 T HA 0.065 4.423 4.350 0.013 0.000 0.229 101 T C 0.717 175.574 174.700 0.262 0.000 0.944 101 T CA 0.224 62.430 62.100 0.178 0.000 1.388 101 T CB 0.498 69.452 68.868 0.142 0.000 1.180 101 T HN 0.488 nan 8.240 nan 0.000 0.414 102 T N 1.648 116.359 114.554 0.261 0.000 2.912 102 T HA 0.602 4.960 4.350 0.013 0.000 0.288 102 T C -0.698 174.027 174.700 0.042 0.000 1.030 102 T CA -0.706 61.499 62.100 0.175 0.000 1.020 102 T CB 1.471 70.389 68.868 0.082 0.000 1.056 102 T HN 0.286 nan 8.240 nan 0.000 0.480 103 V N 3.670 123.531 119.914 -0.087 0.000 2.572 103 V HA 0.161 4.289 4.120 0.013 0.000 0.291 103 V C 1.304 177.313 176.094 -0.141 0.000 1.039 103 V CA -0.750 61.355 62.300 -0.325 0.000 1.055 103 V CB 0.484 32.251 31.823 -0.095 0.000 0.969 103 V HN 1.121 nan 8.190 nan 0.000 0.482 104 C N 8.717 127.895 119.300 -0.204 0.000 2.590 104 C HA 0.199 4.667 4.460 0.013 0.000 0.411 104 C C -1.598 173.451 174.990 0.099 0.000 1.420 104 C CA -0.943 58.026 59.018 -0.082 0.000 1.643 104 C CB -0.426 27.178 27.740 -0.227 0.000 2.528 104 C HN 0.767 nan 8.230 nan 0.000 0.606 105 P HA 0.267 nan 4.420 nan 0.000 0.274 105 P C -0.116 177.269 177.300 0.141 0.000 1.237 105 P CA 0.036 63.190 63.100 0.091 0.000 0.793 105 P CB 0.610 32.336 31.700 0.043 0.000 0.977 106 T N 0.000 114.623 114.554 0.116 0.000 3.816 106 T HA 0.000 4.358 4.350 0.013 0.000 0.228 106 T CA 0.000 62.164 62.100 0.107 0.000 1.349 106 T CB 0.000 68.878 68.868 0.017 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658