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 1sdz_1_A DATA FIRST_RESID 39 DATA SEQUENCE NDLNREETRL KTFTDWPLDW LDKRQLAQTG MYFTHAGDKV KCFFCGVEIG DATA SEQUENCE SWEQEDQPVP EHQRWSPNCP LLRRRTTNNV PINAEALDRI LPPISYD 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 39 N HA 0.000 nan 4.740 nan 0.000 0.220 39 N C 0.000 175.449 175.510 -0.102 0.000 1.280 39 N CA 0.000 53.080 53.050 0.050 0.000 0.885 39 N CB 0.000 38.573 38.487 0.143 0.000 1.341 40 D N -0.216 120.096 120.400 -0.146 0.000 2.371 40 D HA 0.000 4.640 4.640 -0.001 0.000 0.221 40 D C 1.410 177.539 176.300 -0.285 0.000 0.986 40 D CA 0.409 54.318 54.000 -0.152 0.000 0.899 40 D CB 0.146 40.880 40.800 -0.110 0.000 0.902 40 D HN 0.349 nan 8.370 nan 0.000 0.530 41 L N 0.135 121.018 121.223 -0.567 0.000 2.610 41 L HA 0.046 4.386 4.340 -0.001 0.000 0.232 41 L C 1.658 177.938 176.870 -0.983 0.000 1.149 41 L CA 0.189 54.477 54.840 -0.920 0.000 0.872 41 L CB -0.211 40.946 42.059 -1.502 0.000 0.992 41 L HN 0.064 nan 8.230 nan 0.000 0.447 42 N N 0.646 119.000 118.700 -0.576 0.000 2.457 42 N HA -0.026 4.714 4.740 -0.001 0.000 0.180 42 N C 0.386 175.957 175.510 0.102 0.000 1.050 42 N CA 0.539 53.571 53.050 -0.030 0.000 0.906 42 N CB 0.207 38.810 38.487 0.193 0.000 0.968 42 N HN 0.323 nan 8.380 nan 0.000 0.445 43 R N 1.228 121.708 120.500 -0.033 0.000 2.254 43 R HA 0.108 4.448 4.340 -0.001 0.000 0.318 43 R C 1.110 177.419 176.300 0.014 0.000 1.031 43 R CA -0.233 55.874 56.100 0.012 0.000 0.905 43 R CB 1.348 31.636 30.300 -0.020 0.000 1.050 43 R HN 0.200 nan 8.270 nan 0.000 0.456 44 E N 2.999 123.233 120.200 0.057 0.000 2.118 44 E HA -0.311 4.039 4.350 -0.001 0.000 0.195 44 E C 1.309 177.924 176.600 0.025 0.000 0.992 44 E CA 1.533 57.968 56.400 0.057 0.000 0.804 44 E CB 0.247 29.975 29.700 0.047 0.000 0.741 44 E HN 0.672 nan 8.360 nan 0.000 0.458 45 E N -0.606 119.599 120.200 0.009 0.000 2.085 45 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 45 E C 1.815 178.414 176.600 -0.002 0.000 0.994 45 E CA 1.838 58.239 56.400 0.000 0.000 0.801 45 E CB 0.043 29.740 29.700 -0.005 0.000 0.743 45 E HN 0.242 nan 8.360 nan 0.000 0.453 46 T N 0.458 114.997 114.554 -0.025 0.000 2.777 46 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 46 T C 1.815 176.497 174.700 -0.029 0.000 1.040 46 T CA 1.059 63.129 62.100 -0.051 0.000 1.141 46 T CB -0.156 68.642 68.868 -0.116 0.000 0.868 46 T HN 0.184 nan 8.240 nan 0.000 0.444 47 R N 0.477 120.975 120.500 -0.004 0.000 2.081 47 R HA -0.004 4.335 4.340 -0.001 0.000 0.235 47 R C 2.410 178.848 176.300 0.230 0.000 1.131 47 R CA 0.974 57.136 56.100 0.103 0.000 0.960 47 R CB -0.728 29.673 30.300 0.167 0.000 0.856 47 R HN 0.228 nan 8.270 nan 0.000 0.436 48 L N 1.740 123.053 121.223 0.150 0.000 2.079 48 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 48 L C 1.616 178.599 176.870 0.188 0.000 1.081 48 L CA 1.894 56.816 54.840 0.138 0.000 0.752 48 L CB -0.245 41.818 42.059 0.007 0.000 0.896 48 L HN -0.125 nan 8.230 nan 0.000 0.433 49 K N -0.506 119.962 120.400 0.114 0.000 2.280 49 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 49 K C 1.973 178.651 176.600 0.131 0.000 1.047 49 K CA 1.362 57.707 56.287 0.096 0.000 0.942 49 K CB -1.002 31.524 32.500 0.043 0.000 0.739 49 K HN 0.673 nan 8.250 nan 0.000 0.457 50 T N -2.462 112.171 114.554 0.131 0.000 3.118 50 T HA -0.001 4.348 4.350 -0.001 0.000 0.260 50 T C 0.927 175.677 174.700 0.085 0.000 1.139 50 T CA 0.204 62.371 62.100 0.112 0.000 1.085 50 T CB -0.351 68.519 68.868 0.003 0.000 0.934 50 T HN -0.020 nan 8.240 nan 0.000 0.518 51 F N 3.786 123.776 119.950 0.067 0.000 2.843 51 F HA 0.249 4.775 4.527 -0.001 0.000 0.290 51 F C 1.209 177.036 175.800 0.046 0.000 1.221 51 F CA -0.603 57.351 58.000 -0.077 0.000 1.413 51 F CB -0.839 37.937 39.000 -0.373 0.000 1.019 51 F HN 0.186 nan 8.300 nan 0.000 0.512 52 T N -3.355 111.386 114.554 0.312 0.000 2.897 52 T HA 0.200 4.549 4.350 -0.001 0.000 0.294 52 T C 0.222 175.152 174.700 0.382 0.000 1.004 52 T CA -0.657 61.619 62.100 0.292 0.000 1.106 52 T CB 1.178 70.198 68.868 0.253 0.000 0.949 52 T HN 0.248 nan 8.240 nan 0.000 0.520 53 D N -0.262 120.298 120.400 0.267 0.000 2.870 53 D HA -0.146 4.493 4.640 -0.001 0.000 0.228 53 D C -0.547 175.882 176.300 0.214 0.000 1.147 53 D CA 0.618 54.770 54.000 0.253 0.000 0.757 53 D CB -1.420 39.579 40.800 0.333 0.000 1.091 53 D HN 0.818 nan 8.370 nan 0.000 0.429 54 W N 2.074 123.285 121.300 -0.149 0.000 2.446 54 W HA 0.187 4.846 4.660 -0.001 0.000 0.316 54 W C -1.333 175.037 176.519 -0.248 0.000 1.376 54 W CA -1.494 55.591 57.345 -0.432 0.000 1.300 54 W CB 0.739 30.006 29.460 -0.322 0.000 1.351 54 W HN 0.001 nan 8.180 nan 0.000 0.530 55 P HA -0.046 nan 4.420 nan 0.000 0.233 55 P C 0.013 176.880 177.300 -0.721 0.000 1.167 55 P CA 0.571 63.336 63.100 -0.558 0.000 0.770 55 P CB 0.474 31.953 31.700 -0.369 0.000 0.837 56 L N 1.584 121.983 121.223 -1.374 0.000 2.287 56 L HA 0.209 4.549 4.340 -0.001 0.000 0.280 56 L C 1.136 177.529 176.870 -0.794 0.000 1.055 56 L CA 0.179 54.319 54.840 -1.167 0.000 0.863 56 L CB 0.501 41.620 42.059 -1.567 0.000 1.245 56 L HN -0.260 nan 8.230 nan 0.000 0.432 57 D N 2.042 122.205 120.400 -0.395 0.000 2.218 57 D HA -0.197 4.443 4.640 -0.001 0.000 0.204 57 D C 1.702 177.958 176.300 -0.074 0.000 0.976 57 D CA 1.150 55.073 54.000 -0.128 0.000 0.853 57 D CB 0.130 40.939 40.800 0.015 0.000 0.939 57 D HN 0.698 nan 8.370 nan 0.000 0.481 58 W N 0.186 121.474 121.300 -0.021 0.000 3.003 58 W HA 0.239 4.899 4.660 -0.001 0.000 0.257 58 W C 0.064 176.584 176.519 0.001 0.000 1.308 58 W CA -0.481 56.859 57.345 -0.007 0.000 1.529 58 W CB -0.479 28.975 29.460 -0.010 0.000 1.115 58 W HN -0.149 nan 8.180 nan 0.000 0.659 59 L N 3.383 124.272 121.223 -0.557 0.000 2.276 59 L HA 0.286 4.625 4.340 -0.001 0.000 0.286 59 L C -0.351 176.394 176.870 -0.209 0.000 1.024 59 L CA -0.663 53.928 54.840 -0.414 0.000 0.826 59 L CB 0.713 42.281 42.059 -0.817 0.000 1.211 59 L HN -0.238 nan 8.230 nan 0.000 0.422 60 D N 3.833 124.113 120.400 -0.200 0.000 2.368 60 D HA -0.049 4.591 4.640 -0.001 0.000 0.268 60 D C 1.122 177.131 176.300 -0.485 0.000 1.298 60 D CA 0.261 54.110 54.000 -0.252 0.000 0.938 60 D CB 0.850 41.542 40.800 -0.180 0.000 1.101 60 D HN 0.660 nan 8.370 nan 0.000 0.509 61 K N 3.198 123.189 120.400 -0.683 0.000 2.283 61 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 61 K C 1.597 177.562 176.600 -1.058 0.000 1.048 61 K CA 0.627 56.112 56.287 -1.337 0.000 0.948 61 K CB 0.203 31.842 32.500 -1.435 0.000 0.742 61 K HN 0.213 nan 8.250 nan 0.000 0.458 62 R N 0.973 121.128 120.500 -0.576 0.000 2.073 62 R HA -0.089 4.251 4.340 -0.001 0.000 0.229 62 R C 2.491 178.605 176.300 -0.311 0.000 1.120 62 R CA 1.671 57.545 56.100 -0.377 0.000 0.967 62 R CB -0.203 29.961 30.300 -0.227 0.000 0.862 62 R HN 0.390 nan 8.270 nan 0.000 0.436 63 Q N 0.703 120.330 119.800 -0.288 0.000 2.172 63 Q HA -0.060 4.279 4.340 -0.001 0.000 0.200 63 Q C 2.041 177.924 176.000 -0.196 0.000 0.964 63 Q CA 0.857 56.546 55.803 -0.189 0.000 0.855 63 Q CB 0.164 28.817 28.738 -0.141 0.000 0.918 63 Q HN 0.313 nan 8.270 nan 0.000 0.444 64 L N -0.161 120.848 121.223 -0.357 0.000 2.027 64 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 64 L C 2.528 179.298 176.870 -0.166 0.000 1.074 64 L CA 1.110 55.773 54.840 -0.297 0.000 0.745 64 L CB -0.566 41.160 42.059 -0.555 0.000 0.898 64 L HN 0.263 nan 8.230 nan 0.000 0.433 65 A N -0.597 122.026 122.820 -0.329 0.000 1.902 65 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 65 A C 2.248 179.847 177.584 0.026 0.000 1.181 65 A CA 1.902 53.903 52.037 -0.060 0.000 0.623 65 A CB -0.639 18.281 19.000 -0.132 0.000 0.818 65 A HN 0.513 nan 8.150 nan 0.000 0.443 66 Q N -0.100 119.675 119.800 -0.041 0.000 2.135 66 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 66 Q C 1.251 177.291 176.000 0.066 0.000 0.981 66 Q CA 1.863 57.669 55.803 0.005 0.000 0.856 66 Q CB -0.252 28.463 28.738 -0.039 0.000 0.902 66 Q HN 0.687 nan 8.270 nan 0.000 0.425 67 T N -3.576 111.032 114.554 0.090 0.000 3.287 67 T HA 0.478 4.827 4.350 -0.001 0.000 0.253 67 T C 0.876 175.767 174.700 0.318 0.000 0.975 67 T CA 0.139 62.334 62.100 0.159 0.000 0.912 67 T CB 0.573 69.532 68.868 0.151 0.000 1.071 67 T HN 0.492 nan 8.240 nan 0.000 0.578 68 G N 1.370 110.389 108.800 0.364 0.000 2.217 68 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.246 68 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.246 68 G C 0.123 175.254 174.900 0.385 0.000 0.990 68 G CA -0.057 45.376 45.100 0.555 0.000 0.627 68 G HN 0.503 nan 8.290 nan 0.000 0.522 69 M N 0.477 120.239 119.600 0.270 0.000 2.274 69 M HA 0.628 5.108 4.480 -0.001 0.000 0.344 69 M C 0.238 176.731 176.300 0.322 0.000 1.161 69 M CA -0.843 54.567 55.300 0.183 0.000 1.126 69 M CB 0.456 33.156 32.600 0.165 0.000 1.522 69 M HN 0.446 nan 8.290 nan 0.000 0.461 70 Y N -0.011 120.382 120.300 0.156 0.000 2.545 70 Y HA 0.691 5.240 4.550 -0.001 0.000 0.348 70 Y C -1.220 174.509 175.900 -0.285 0.000 1.002 70 Y CA -1.952 56.131 58.100 -0.029 0.000 1.039 70 Y CB 0.765 39.200 38.460 -0.041 0.000 1.271 70 Y HN 0.475 nan 8.280 nan 0.000 0.467 71 F N 3.067 122.528 119.950 -0.815 0.000 2.438 71 F HA 0.338 4.864 4.527 -0.001 0.000 0.356 71 F C 1.295 176.935 175.800 -0.267 0.000 1.099 71 F CA -0.489 57.030 58.000 -0.801 0.000 1.185 71 F CB 1.479 39.693 39.000 -1.310 0.000 1.115 71 F HN 0.813 nan 8.300 nan 0.000 0.526 72 T N 1.091 115.381 114.554 -0.441 0.000 3.100 72 T HA 0.021 4.370 4.350 -0.001 0.000 0.253 72 T C 0.730 175.106 174.700 -0.540 0.000 1.118 72 T CA 0.914 62.826 62.100 -0.313 0.000 1.058 72 T CB -0.507 68.280 68.868 -0.135 0.000 0.953 72 T HN 0.782 nan 8.240 nan 0.000 0.515 73 H N 0.319 118.518 119.070 -1.451 0.000 2.992 73 H HA -0.129 4.426 4.556 -0.001 0.000 0.266 73 H C 0.238 175.285 175.328 -0.468 0.000 1.200 73 H CA 0.725 56.087 56.048 -1.142 0.000 1.135 73 H CB -1.802 27.637 29.762 -0.539 0.000 1.282 73 H HN 0.769 nan 8.280 nan 0.000 0.351 74 A N 0.341 122.981 122.820 -0.299 0.000 2.360 74 A HA 0.608 4.928 4.320 -0.001 0.000 0.309 74 A C 1.274 178.874 177.584 0.027 0.000 1.311 74 A CA 0.802 52.795 52.037 -0.073 0.000 0.805 74 A CB 0.865 19.830 19.000 -0.058 0.000 1.144 74 A HN 0.970 nan 8.150 nan 0.000 0.486 75 G N 2.676 111.528 108.800 0.087 0.000 2.591 75 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.298 75 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.298 75 G C 0.330 175.383 174.900 0.255 0.000 1.195 75 G CA 1.009 46.188 45.100 0.131 0.000 0.989 75 G HN 1.515 nan 8.290 nan 0.000 0.551 76 D N 0.809 121.362 120.400 0.256 0.000 2.571 76 D HA 0.293 4.932 4.640 -0.001 0.000 0.239 76 D C 0.441 177.104 176.300 0.605 0.000 1.267 76 D CA 0.144 54.340 54.000 0.326 0.000 0.823 76 D CB -0.167 40.690 40.800 0.096 0.000 1.056 76 D HN 0.797 nan 8.370 nan 0.000 0.494 77 K N 0.509 121.179 120.400 0.450 0.000 2.249 77 K HA 0.498 4.818 4.320 -0.001 0.000 0.280 77 K C 0.438 177.258 176.600 0.367 0.000 1.033 77 K CA -0.882 55.616 56.287 0.351 0.000 0.946 77 K CB 1.893 34.461 32.500 0.114 0.000 1.005 77 K HN 0.018 nan 8.250 nan 0.000 0.469 78 V N -1.109 119.008 119.914 0.337 0.000 3.019 78 V HA 0.636 4.755 4.120 -0.001 0.000 0.317 78 V C -0.645 175.406 176.094 -0.072 0.000 1.094 78 V CA -0.993 61.399 62.300 0.153 0.000 1.000 78 V CB 1.751 33.729 31.823 0.257 0.000 1.060 78 V HN 0.877 nan 8.190 nan 0.000 0.443 79 K N 1.092 121.268 120.400 -0.373 0.000 2.468 79 K HA 0.557 4.876 4.320 -0.001 0.000 0.252 79 K C -1.210 175.065 176.600 -0.542 0.000 0.932 79 K CA -0.485 55.517 56.287 -0.474 0.000 0.794 79 K CB 1.995 34.157 32.500 -0.563 0.000 1.241 79 K HN 1.107 nan 8.250 nan 0.000 0.428 80 C N 5.251 124.409 119.300 -0.236 0.000 2.576 80 C HA 0.266 4.725 4.460 -0.001 0.000 0.401 80 C C 1.430 176.447 174.990 0.044 0.000 1.314 80 C CA -0.523 58.487 59.018 -0.014 0.000 1.855 80 C CB -1.077 26.732 27.740 0.115 0.000 2.537 80 C HN 0.981 nan 8.230 nan 0.000 0.578 81 F N 4.024 123.934 119.950 -0.066 0.000 2.604 81 F HA 0.160 4.687 4.527 -0.001 0.000 0.298 81 F C 1.081 176.602 175.800 -0.465 0.000 1.131 81 F CA 1.214 59.096 58.000 -0.197 0.000 1.457 81 F CB -0.114 38.672 39.000 -0.357 0.000 1.095 81 F HN 0.707 nan 8.300 nan 0.000 0.574 82 F N -1.562 118.486 119.950 0.163 0.000 2.559 82 F HA 0.071 4.598 4.527 -0.001 0.000 0.286 82 F C 2.356 178.179 175.800 0.040 0.000 1.108 82 F CA 0.668 58.711 58.000 0.072 0.000 1.436 82 F CB -0.759 38.326 39.000 0.142 0.000 1.130 82 F HN 0.145 nan 8.300 nan 0.000 0.584 83 C N -2.166 117.266 119.300 0.219 0.000 3.403 83 C HA 0.733 5.193 4.460 -0.001 0.000 0.317 83 C C 1.969 177.003 174.990 0.074 0.000 1.346 83 C CA 0.004 59.113 59.018 0.153 0.000 1.743 83 C CB 0.327 28.196 27.740 0.215 0.000 2.308 83 C HN 0.692 nan 8.230 nan 0.000 0.675 84 G N 1.131 109.953 108.800 0.036 0.000 2.179 84 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 84 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 84 G C 0.192 175.076 174.900 -0.027 0.000 0.977 84 G CA 0.427 45.517 45.100 -0.016 0.000 0.641 84 G HN 1.362 nan 8.290 nan 0.000 0.533 85 V N 0.910 120.824 119.914 0.001 0.000 2.763 85 V HA 0.435 4.554 4.120 -0.001 0.000 0.306 85 V C 0.400 176.430 176.094 -0.106 0.000 1.059 85 V CA 0.456 62.737 62.300 -0.031 0.000 1.138 85 V CB 1.009 32.850 31.823 0.031 0.000 0.940 85 V HN 0.382 nan 8.190 nan 0.000 0.489 86 E N 6.818 126.939 120.200 -0.132 0.000 2.176 86 E HA 0.562 4.911 4.350 -0.001 0.000 0.267 86 E C -1.088 175.391 176.600 -0.203 0.000 0.893 86 E CA -0.406 55.907 56.400 -0.145 0.000 0.761 86 E CB 2.127 31.752 29.700 -0.124 0.000 1.133 86 E HN 0.591 nan 8.360 nan 0.000 0.409 87 I N 1.899 122.376 120.570 -0.155 0.000 2.533 87 I HA 0.582 4.751 4.170 -0.001 0.000 0.290 87 I C 0.282 176.277 176.117 -0.203 0.000 1.056 87 I CA -0.654 60.468 61.300 -0.296 0.000 1.057 87 I CB 2.103 39.895 38.000 -0.348 0.000 1.240 87 I HN 0.612 nan 8.210 nan 0.000 0.423 88 G N 1.718 110.301 108.800 -0.362 0.000 3.021 88 G HA2 0.478 4.438 3.960 -0.001 0.000 0.290 88 G HA3 0.478 4.438 3.960 -0.001 0.000 0.290 88 G C -0.451 174.270 174.900 -0.298 0.000 1.291 88 G CA -0.670 44.321 45.100 -0.180 0.000 0.834 88 G HN 0.474 nan 8.290 nan 0.000 0.564 89 S N -0.589 115.094 115.700 -0.028 0.000 3.631 89 S HA -0.156 4.314 4.470 -0.001 0.000 0.366 89 S C -0.099 174.541 174.600 0.067 0.000 0.993 89 S CA 0.974 59.189 58.200 0.025 0.000 1.167 89 S CB -1.364 61.815 63.200 -0.035 0.000 0.909 89 S HN 0.469 nan 8.310 nan 0.000 0.478 90 W N 1.865 123.269 121.300 0.173 0.000 2.223 90 W HA 0.346 5.005 4.660 -0.001 0.000 0.334 90 W C 0.769 177.505 176.519 0.361 0.000 1.334 90 W CA -0.179 57.333 57.345 0.278 0.000 1.246 90 W CB 0.383 30.019 29.460 0.293 0.000 1.184 90 W HN 0.157 nan 8.180 nan 0.000 0.563 91 E N 2.046 122.559 120.200 0.523 0.000 2.191 91 E HA 0.072 4.421 4.350 -0.001 0.000 0.274 91 E C 0.741 177.468 176.600 0.212 0.000 0.948 91 E CA -0.597 55.968 56.400 0.274 0.000 0.802 91 E CB 1.505 31.296 29.700 0.152 0.000 1.137 91 E HN 0.546 nan 8.360 nan 0.000 0.397 92 Q N 0.965 120.579 119.800 -0.310 0.000 2.308 92 Q HA -0.191 4.148 4.340 -0.001 0.000 0.209 92 Q C 1.142 177.096 176.000 -0.076 0.000 0.985 92 Q CA 1.257 56.681 55.803 -0.632 0.000 0.881 92 Q CB 0.242 28.461 28.738 -0.866 0.000 0.917 92 Q HN 0.440 nan 8.270 nan 0.000 0.443 93 E N 0.644 120.853 120.200 0.014 0.000 2.482 93 E HA -0.036 4.314 4.350 -0.001 0.000 0.196 93 E C -0.245 176.456 176.600 0.168 0.000 1.047 93 E CA 0.348 56.791 56.400 0.071 0.000 0.869 93 E CB -0.022 29.704 29.700 0.043 0.000 0.836 93 E HN 0.245 nan 8.360 nan 0.000 0.520 94 D N 2.198 122.772 120.400 0.290 0.000 2.302 94 D HA 0.178 4.817 4.640 -0.001 0.000 0.248 94 D C 0.248 176.796 176.300 0.413 0.000 1.094 94 D CA 0.099 54.336 54.000 0.395 0.000 0.897 94 D CB 0.952 42.113 40.800 0.601 0.000 1.200 94 D HN -0.102 nan 8.370 nan 0.000 0.429 95 Q N 1.454 121.465 119.800 0.352 0.000 2.345 95 Q HA 0.290 4.629 4.340 -0.001 0.000 0.268 95 Q C -1.765 174.426 176.000 0.319 0.000 1.054 95 Q CA -1.860 54.100 55.803 0.262 0.000 0.835 95 Q CB 1.523 30.363 28.738 0.171 0.000 1.339 95 Q HN 0.012 nan 8.270 nan 0.000 0.447 96 P HA -0.193 nan 4.420 nan 0.000 0.213 96 P C 1.340 178.815 177.300 0.292 0.000 1.170 96 P CA 1.168 64.374 63.100 0.176 0.000 0.902 96 P CB 0.347 32.048 31.700 0.002 0.000 0.789 97 V N -0.211 119.820 119.914 0.195 0.000 2.283 97 V HA -0.104 4.016 4.120 -0.001 0.000 0.243 97 V C -0.581 175.622 176.094 0.182 0.000 1.039 97 V CA 2.420 64.825 62.300 0.175 0.000 1.016 97 V CB -2.314 29.559 31.823 0.083 0.000 0.650 97 V HN 0.150 nan 8.190 nan 0.000 0.449 98 P HA -0.161 nan 4.420 nan 0.000 0.215 98 P C 1.616 179.001 177.300 0.141 0.000 1.153 98 P CA 1.346 64.515 63.100 0.115 0.000 0.853 98 P CB 0.100 31.858 31.700 0.095 0.000 0.788 99 E N -1.468 118.881 120.200 0.248 0.000 2.110 99 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 99 E C 2.001 178.811 176.600 0.350 0.000 0.988 99 E CA 1.369 57.931 56.400 0.270 0.000 0.804 99 E CB -0.877 29.072 29.700 0.415 0.000 0.745 99 E HN 0.393 nan 8.360 nan 0.000 0.458 100 H N -0.682 118.554 119.070 0.277 0.000 2.321 100 H HA -0.077 4.479 4.556 -0.001 0.000 0.300 100 H C 2.168 177.601 175.328 0.175 0.000 1.087 100 H CA 1.509 57.711 56.048 0.256 0.000 1.319 100 H CB 0.202 30.103 29.762 0.232 0.000 1.379 100 H HN 0.187 nan 8.280 nan 0.000 0.501 101 Q N 0.522 120.455 119.800 0.222 0.000 2.167 101 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 101 Q C 2.525 178.551 176.000 0.044 0.000 0.970 101 Q CA 1.169 57.020 55.803 0.080 0.000 0.855 101 Q CB 0.019 28.768 28.738 0.019 0.000 0.911 101 Q HN 0.387 nan 8.270 nan 0.000 0.438 102 R N -0.584 119.903 120.500 -0.023 0.000 2.083 102 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 102 R C 1.240 177.374 176.300 -0.276 0.000 1.137 102 R CA 2.027 57.977 56.100 -0.250 0.000 0.951 102 R CB -0.289 29.724 30.300 -0.478 0.000 0.851 102 R HN 0.382 nan 8.270 nan 0.000 0.434 103 W N -1.097 120.238 121.300 0.058 0.000 2.942 103 W HA 0.229 4.889 4.660 -0.001 0.000 0.263 103 W C 0.862 177.419 176.519 0.064 0.000 1.296 103 W CA -0.288 57.080 57.345 0.039 0.000 1.504 103 W CB 0.483 29.945 29.460 0.005 0.000 1.096 103 W HN -0.047 nan 8.180 nan 0.000 0.639 104 S N 0.672 116.551 115.700 0.298 0.000 2.407 104 S HA 0.166 4.635 4.470 -0.001 0.000 0.166 104 S C -1.404 173.284 174.600 0.148 0.000 1.445 104 S CA -1.056 57.283 58.200 0.232 0.000 1.260 104 S CB 0.250 63.634 63.200 0.307 0.000 1.401 104 S HN -0.181 nan 8.310 nan 0.000 0.379 105 P HA -0.090 nan 4.420 nan 0.000 0.221 105 P C 0.622 177.940 177.300 0.031 0.000 1.145 105 P CA 0.893 64.016 63.100 0.038 0.000 0.795 105 P CB 0.089 31.798 31.700 0.015 0.000 0.775 106 N N -0.741 117.989 118.700 0.050 0.000 2.251 106 N HA 0.021 4.760 4.740 -0.001 0.000 0.217 106 N C -0.194 175.347 175.510 0.051 0.000 1.124 106 N CA -0.305 52.771 53.050 0.042 0.000 0.843 106 N CB -0.141 38.373 38.487 0.044 0.000 1.024 106 N HN 0.075 nan 8.380 nan 0.000 0.501 107 C N 1.896 121.231 119.300 0.059 0.000 2.596 107 C HA 0.098 4.558 4.460 -0.001 0.000 0.414 107 C C -0.738 174.273 174.990 0.035 0.000 1.396 107 C CA -1.181 57.883 59.018 0.078 0.000 1.698 107 C CB 0.497 28.280 27.740 0.071 0.000 2.572 107 C HN 0.316 nan 8.230 nan 0.000 0.604 108 P HA -0.133 nan 4.420 nan 0.000 0.216 108 P C 1.592 178.858 177.300 -0.056 0.000 1.150 108 P CA 1.000 64.109 63.100 0.014 0.000 0.837 108 P CB -0.008 31.723 31.700 0.051 0.000 0.786 109 L N -0.859 120.310 121.223 -0.090 0.000 1.994 109 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 109 L C 2.198 178.990 176.870 -0.131 0.000 1.071 109 L CA 1.857 56.580 54.840 -0.195 0.000 0.745 109 L CB -1.358 40.565 42.059 -0.228 0.000 0.892 109 L HN -0.127 nan 8.230 nan 0.000 0.431 110 L N -0.860 120.287 121.223 -0.127 0.000 2.083 110 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 110 L C 2.457 179.285 176.870 -0.071 0.000 1.083 110 L CA 0.758 55.523 54.840 -0.125 0.000 0.752 110 L CB -0.690 41.256 42.059 -0.188 0.000 0.899 110 L HN 0.228 nan 8.230 nan 0.000 0.433 111 R N 0.873 121.343 120.500 -0.051 0.000 2.339 111 R HA -0.016 4.324 4.340 -0.001 0.000 0.199 111 R C 0.323 176.608 176.300 -0.025 0.000 1.018 111 R CA 0.134 56.220 56.100 -0.024 0.000 1.036 111 R CB -0.311 29.985 30.300 -0.007 0.000 0.899 111 R HN 0.354 nan 8.270 nan 0.000 0.473 112 R N 0.565 121.038 120.500 -0.044 0.000 3.531 112 R HA -0.197 4.142 4.340 -0.001 0.000 0.280 112 R C -0.557 175.720 176.300 -0.037 0.000 1.130 112 R CA 0.878 56.951 56.100 -0.044 0.000 0.757 112 R CB -1.539 28.744 30.300 -0.029 0.000 1.218 112 R HN 0.361 nan 8.270 nan 0.000 0.454 113 R N -0.871 119.606 120.500 -0.039 0.000 2.691 113 R HA 0.498 4.837 4.340 -0.001 0.000 0.259 113 R C 0.050 176.326 176.300 -0.042 0.000 1.048 113 R CA -0.866 55.218 56.100 -0.027 0.000 1.086 113 R CB 0.451 30.744 30.300 -0.011 0.000 1.166 113 R HN -0.174 nan 8.270 nan 0.000 0.526 114 T N 1.379 115.918 114.554 -0.026 0.000 2.937 114 T HA 0.198 4.547 4.350 -0.001 0.000 0.316 114 T C 0.237 174.920 174.700 -0.029 0.000 1.079 114 T CA 0.501 62.586 62.100 -0.026 0.000 1.131 114 T CB 0.426 69.291 68.868 -0.004 0.000 1.000 114 T HN 0.795 nan 8.240 nan 0.000 0.549 115 T N -0.436 114.093 114.554 -0.042 0.000 2.762 115 T HA 0.387 4.737 4.350 -0.001 0.000 0.301 115 T C 0.138 174.869 174.700 0.052 0.000 1.299 115 T CA -0.992 61.097 62.100 -0.018 0.000 1.005 115 T CB 1.180 69.887 68.868 -0.269 0.000 1.377 115 T HN 0.221 nan 8.240 nan 0.000 0.504 116 N N 0.689 119.514 118.700 0.208 0.000 2.314 116 N HA 0.205 4.944 4.740 -0.001 0.000 0.200 116 N C 0.058 175.736 175.510 0.280 0.000 1.135 116 N CA -0.202 52.987 53.050 0.232 0.000 0.835 116 N CB -0.506 38.142 38.487 0.268 0.000 0.989 116 N HN 0.630 nan 8.380 nan 0.000 0.478 117 N N 0.047 118.879 118.700 0.220 0.000 2.458 117 N HA 0.002 4.742 4.740 -0.001 0.000 0.258 117 N C -0.993 174.587 175.510 0.118 0.000 1.219 117 N CA 0.240 53.426 53.050 0.228 0.000 0.902 117 N CB 0.601 39.001 38.487 -0.146 0.000 1.076 117 N HN -0.219 nan 8.380 nan 0.000 0.455 118 V N 6.240 126.233 119.914 0.132 0.000 2.305 118 V HA 0.386 4.506 4.120 -0.001 0.000 0.275 118 V C -1.897 174.231 176.094 0.056 0.000 1.020 118 V CA -1.359 60.983 62.300 0.070 0.000 0.811 118 V CB 0.948 32.806 31.823 0.058 0.000 1.031 118 V HN 0.767 nan 8.190 nan 0.000 0.439 119 P HA 0.372 nan 4.420 nan 0.000 0.274 119 P C 0.890 178.198 177.300 0.014 0.000 1.256 119 P CA -0.269 62.845 63.100 0.025 0.000 0.795 119 P CB 2.022 33.727 31.700 0.008 0.000 1.038 120 I N -0.840 119.734 120.570 0.006 0.000 2.400 120 I HA 0.008 4.178 4.170 -0.001 0.000 0.248 120 I C 1.236 177.351 176.117 -0.004 0.000 1.109 120 I CA 1.135 62.434 61.300 -0.001 0.000 1.425 120 I CB -0.097 37.898 38.000 -0.008 0.000 1.094 120 I HN 0.392 nan 8.210 nan 0.000 0.425 121 N N 0.535 119.231 118.700 -0.007 0.000 2.549 121 N HA 0.276 5.016 4.740 -0.001 0.000 0.281 121 N C 0.359 175.863 175.510 -0.009 0.000 1.084 121 N CA 0.109 53.154 53.050 -0.008 0.000 0.862 121 N CB 1.980 40.460 38.487 -0.012 0.000 1.333 121 N HN 0.054 nan 8.380 nan 0.000 0.523 122 A N 2.976 125.791 122.820 -0.008 0.000 1.883 122 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 122 A C 1.795 179.372 177.584 -0.013 0.000 1.186 122 A CA 1.893 53.923 52.037 -0.011 0.000 0.624 122 A CB -0.415 18.579 19.000 -0.009 0.000 0.822 122 A HN 0.749 nan 8.150 nan 0.000 0.444 123 E N 0.249 120.443 120.200 -0.011 0.000 2.110 123 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 123 E C 1.949 178.541 176.600 -0.012 0.000 0.988 123 E CA 1.622 58.016 56.400 -0.011 0.000 0.804 123 E CB -0.483 29.211 29.700 -0.009 0.000 0.745 123 E HN 0.481 nan 8.360 nan 0.000 0.458 124 A N 0.329 123.141 122.820 -0.013 0.000 1.930 124 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 124 A C 2.160 179.735 177.584 -0.016 0.000 1.175 124 A CA 1.415 53.443 52.037 -0.015 0.000 0.627 124 A CB -0.719 18.270 19.000 -0.019 0.000 0.815 124 A HN 0.391 nan 8.150 nan 0.000 0.443 125 L N 0.461 121.674 121.223 -0.016 0.000 2.027 125 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 125 L C 1.944 178.802 176.870 -0.019 0.000 1.074 125 L CA 2.849 57.678 54.840 -0.017 0.000 0.745 125 L CB -0.832 41.215 42.059 -0.019 0.000 0.898 125 L HN 0.493 nan 8.230 nan 0.000 0.433 126 D N -0.837 119.552 120.400 -0.019 0.000 2.133 126 D HA -0.294 4.345 4.640 -0.001 0.000 0.195 126 D C 2.297 178.589 176.300 -0.014 0.000 0.997 126 D CA 1.306 55.296 54.000 -0.018 0.000 0.840 126 D CB -0.075 40.716 40.800 -0.015 0.000 0.947 126 D HN 0.182 nan 8.370 nan 0.000 0.452 127 R N -0.340 120.153 120.500 -0.012 0.000 2.105 127 R HA -0.041 4.298 4.340 -0.001 0.000 0.239 127 R C 2.008 178.304 176.300 -0.007 0.000 1.135 127 R CA 1.029 57.124 56.100 -0.009 0.000 0.967 127 R CB -0.598 29.696 30.300 -0.009 0.000 0.861 127 R HN 0.361 nan 8.270 nan 0.000 0.442 128 I N -0.291 120.274 120.570 -0.009 0.000 3.035 128 I HA 0.132 4.302 4.170 -0.001 0.000 0.271 128 I C 0.058 176.172 176.117 -0.005 0.000 1.190 128 I CA 0.198 61.495 61.300 -0.005 0.000 1.472 128 I CB 0.149 38.145 38.000 -0.006 0.000 1.116 128 I HN 0.021 nan 8.210 nan 0.000 0.443 129 L N 2.708 123.923 121.223 -0.013 0.000 2.483 129 L HA 0.118 4.458 4.340 -0.001 0.000 0.276 129 L C -1.880 174.981 176.870 -0.016 0.000 1.213 129 L CA -1.525 53.301 54.840 -0.022 0.000 0.843 129 L CB -0.507 41.531 42.059 -0.035 0.000 1.107 129 L HN 0.002 nan 8.230 nan 0.000 0.487 130 P HA 0.054 nan 4.420 nan 0.000 0.265 130 P C -2.417 174.880 177.300 -0.006 0.000 1.187 130 P CA -0.676 62.417 63.100 -0.011 0.000 0.766 130 P CB -0.055 31.635 31.700 -0.017 0.000 0.820 131 P HA 0.029 nan 4.420 nan 0.000 0.269 131 P C 0.083 177.395 177.300 0.019 0.000 1.215 131 P CA -0.063 63.043 63.100 0.009 0.000 0.780 131 P CB 0.263 31.971 31.700 0.013 0.000 0.898 132 I N 2.726 123.312 120.570 0.026 0.000 2.668 132 I HA 0.027 4.197 4.170 -0.001 0.000 0.285 132 I C -0.088 176.082 176.117 0.089 0.000 1.168 132 I CA 1.146 62.473 61.300 0.045 0.000 1.424 132 I CB -0.975 37.045 38.000 0.034 0.000 1.377 132 I HN 0.376 nan 8.210 nan 0.000 0.560 133 S N 8.071 123.836 115.700 0.107 0.000 2.689 133 S HA 0.369 4.839 4.470 -0.001 0.000 0.274 133 S C -0.836 173.858 174.600 0.157 0.000 1.176 133 S CA -0.901 57.385 58.200 0.143 0.000 1.014 133 S CB 0.502 63.716 63.200 0.023 0.000 1.071 133 S HN 0.472 nan 8.310 nan 0.000 0.478 134 Y N 1.094 121.389 120.300 -0.009 0.000 2.584 134 Y HA 0.585 5.134 4.550 -0.001 0.000 0.351 134 Y C -0.040 175.856 175.900 -0.007 0.000 1.030 134 Y CA -0.770 57.325 58.100 -0.007 0.000 1.332 134 Y CB -0.338 38.119 38.460 -0.006 0.000 1.148 134 Y HN 0.482 nan 8.280 nan 0.000 0.528 135 D N 0.000 120.385 120.400 -0.025 0.000 6.856 135 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 135 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 135 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683