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 1chq_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKDEMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.418 nan 4.420 nan 0.000 0.272 2 P C -0.495 176.802 177.300 -0.004 0.000 1.223 2 P CA -0.002 63.096 63.100 -0.003 0.000 0.784 2 P CB 1.036 32.735 31.700 -0.003 0.000 0.923 3 Q N 0.452 120.247 119.800 -0.008 0.000 2.246 3 Q HA 0.092 4.432 4.340 0.000 0.000 0.222 3 Q C 0.049 176.042 176.000 -0.011 0.000 0.851 3 Q CA 0.046 55.844 55.803 -0.008 0.000 0.945 3 Q CB 0.326 29.060 28.738 -0.007 0.000 1.122 3 Q HN 0.661 nan 8.270 nan 0.000 0.508 4 N N -1.750 116.942 118.700 -0.015 0.000 2.647 4 N HA 0.194 4.934 4.740 0.000 0.000 0.266 4 N C 0.084 175.578 175.510 -0.026 0.000 1.373 4 N CA -0.700 52.338 53.050 -0.019 0.000 0.807 4 N CB 0.484 38.959 38.487 -0.020 0.000 1.513 4 N HN -0.130 nan 8.380 nan 0.000 0.505 5 I N -0.378 120.172 120.570 -0.032 0.000 2.399 5 I HA -0.282 3.888 4.170 0.000 0.000 0.254 5 I C 0.984 177.073 176.117 -0.048 0.000 1.146 5 I CA 1.599 62.873 61.300 -0.044 0.000 1.412 5 I CB -0.092 37.877 38.000 -0.051 0.000 1.076 5 I HN 0.735 nan 8.210 nan 0.000 0.432 6 T N 0.462 114.992 114.554 -0.041 0.000 2.668 6 T HA -0.158 4.192 4.350 0.000 0.000 0.258 6 T C 1.414 176.092 174.700 -0.037 0.000 1.051 6 T CA 1.652 63.727 62.100 -0.042 0.000 1.155 6 T CB -0.315 68.530 68.868 -0.038 0.000 0.864 6 T HN 0.355 nan 8.240 nan 0.000 0.413 7 D N 1.222 121.605 120.400 -0.029 0.000 2.116 7 D HA -0.088 4.552 4.640 0.000 0.000 0.193 7 D C 2.048 178.335 176.300 -0.022 0.000 0.998 7 D CA 0.727 54.712 54.000 -0.025 0.000 0.836 7 D CB -0.659 40.129 40.800 -0.019 0.000 0.951 7 D HN 0.200 nan 8.370 nan 0.000 0.449 8 L N 0.018 121.229 121.223 -0.020 0.000 2.079 8 L HA -0.202 4.138 4.340 0.000 0.000 0.210 8 L C 2.422 179.285 176.870 -0.012 0.000 1.081 8 L CA 1.144 55.977 54.840 -0.010 0.000 0.752 8 L CB -0.106 41.943 42.059 -0.017 0.000 0.896 8 L HN 0.192 nan 8.230 nan 0.000 0.433 9 c N -0.449 118.128 118.600 -0.038 0.000 2.450 9 c HA 0.047 4.617 4.570 0.000 0.000 0.279 9 c C 2.747 176.815 174.090 -0.035 0.000 1.335 9 c CA 0.646 56.942 56.329 -0.055 0.000 1.749 9 c CB -0.831 41.630 42.510 -0.081 0.000 1.963 9 c HN 0.606 nan 8.230 nan 0.000 0.501 10 A N -0.518 122.279 122.820 -0.037 0.000 2.235 10 A HA 0.061 4.381 4.320 0.000 0.000 0.208 10 A C 1.699 179.241 177.584 -0.071 0.000 1.172 10 A CA 0.661 52.670 52.037 -0.047 0.000 0.786 10 A CB -0.495 18.480 19.000 -0.043 0.000 0.804 10 A HN 0.785 nan 8.150 nan 0.000 0.479 11 E N -1.947 118.224 120.200 -0.049 0.000 2.476 11 E HA 0.182 4.532 4.350 0.000 0.000 0.196 11 E C -0.937 175.546 176.600 -0.194 0.000 1.029 11 E CA -0.116 56.227 56.400 -0.095 0.000 0.896 11 E CB 0.273 29.956 29.700 -0.028 0.000 1.012 11 E HN 0.678 nan 8.360 nan 0.000 0.475 12 Y N -0.701 119.521 120.300 -0.130 0.000 2.662 12 Y HA 0.282 4.832 4.550 0.000 0.000 0.335 12 Y C 0.010 175.813 175.900 -0.161 0.000 1.066 12 Y CA -1.042 56.997 58.100 -0.103 0.000 1.116 12 Y CB 1.322 39.814 38.460 0.053 0.000 1.308 12 Y HN -0.043 nan 8.280 nan 0.000 0.502 13 H N 1.186 120.440 119.070 0.306 0.000 2.463 13 H HA 0.264 4.820 4.556 0.000 0.000 0.332 13 H C -0.454 175.077 175.328 0.338 0.000 1.127 13 H CA -0.539 55.651 56.048 0.235 0.000 1.238 13 H CB 1.122 30.972 29.762 0.146 0.000 1.478 13 H HN 0.668 nan 8.280 nan 0.000 0.499 14 N N 0.174 119.099 118.700 0.376 0.000 2.783 14 N HA -0.163 4.578 4.740 0.000 0.000 0.247 14 N C -0.847 174.812 175.510 0.248 0.000 1.089 14 N CA 1.129 54.353 53.050 0.292 0.000 0.690 14 N CB -0.858 37.827 38.487 0.330 0.000 0.991 14 N HN 0.727 nan 8.380 nan 0.000 0.552 15 T N -2.221 112.412 114.554 0.132 0.000 2.887 15 T HA 0.676 5.026 4.350 0.000 0.000 0.288 15 T C -0.468 174.215 174.700 -0.028 0.000 1.021 15 T CA -0.934 61.159 62.100 -0.012 0.000 1.000 15 T CB 2.540 71.358 68.868 -0.084 0.000 1.034 15 T HN 0.294 nan 8.240 nan 0.000 0.467 16 Q N 2.016 121.778 119.800 -0.062 0.000 2.315 16 Q HA 0.612 4.952 4.340 0.000 0.000 0.273 16 Q C -1.379 174.568 176.000 -0.088 0.000 1.053 16 Q CA -1.167 54.587 55.803 -0.081 0.000 0.817 16 Q CB 1.674 30.350 28.738 -0.104 0.000 1.326 16 Q HN 0.579 nan 8.270 nan 0.000 0.423 17 I N 2.644 123.145 120.570 -0.116 0.000 2.519 17 I HA 0.259 4.429 4.170 0.000 0.000 0.287 17 I C -0.149 175.872 176.117 -0.160 0.000 1.047 17 I CA -0.253 60.987 61.300 -0.101 0.000 1.381 17 I CB 0.906 38.852 38.000 -0.089 0.000 1.417 17 I HN 0.735 nan 8.210 nan 0.000 0.540 18 H N 4.012 123.029 119.070 -0.088 0.000 2.547 18 H HA 0.297 4.853 4.556 0.000 0.000 0.342 18 H C -0.598 174.654 175.328 -0.126 0.000 1.048 18 H CA -0.360 55.641 56.048 -0.080 0.000 1.204 18 H CB 1.915 31.637 29.762 -0.067 0.000 1.493 18 H HN 0.430 nan 8.280 nan 0.000 0.511 19 T N 5.161 119.714 114.554 -0.003 0.000 2.771 19 T HA 0.218 4.568 4.350 0.000 0.000 0.291 19 T C 1.396 176.059 174.700 -0.061 0.000 0.954 19 T CA -0.287 61.788 62.100 -0.042 0.000 1.045 19 T CB 0.805 69.650 68.868 -0.038 0.000 0.917 19 T HN 0.435 nan 8.240 nan 0.000 0.484 20 L N 2.483 123.630 121.223 -0.128 0.000 2.600 20 L HA 0.330 4.671 4.340 0.000 0.000 0.213 20 L C 0.867 177.689 176.870 -0.079 0.000 1.045 20 L CA -0.198 54.526 54.840 -0.194 0.000 0.863 20 L CB 0.011 41.742 42.059 -0.547 0.000 1.189 20 L HN 0.499 nan 8.230 nan 0.000 0.484 21 N N 2.132 120.808 118.700 -0.040 0.000 2.699 21 N HA -0.218 4.522 4.740 0.000 0.000 0.256 21 N C -0.771 174.774 175.510 0.058 0.000 0.993 21 N CA 1.208 54.265 53.050 0.012 0.000 0.759 21 N CB -0.843 37.647 38.487 0.005 0.000 0.906 21 N HN 0.446 nan 8.380 nan 0.000 0.541 22 D N -0.741 119.732 120.400 0.122 0.000 2.639 22 D HA 0.275 4.915 4.640 0.000 0.000 0.271 22 D C -0.919 175.567 176.300 0.309 0.000 1.254 22 D CA -0.663 53.458 54.000 0.201 0.000 0.810 22 D CB 0.980 41.923 40.800 0.239 0.000 1.351 22 D HN 0.182 nan 8.370 nan 0.000 0.427 23 K N 1.097 121.645 120.400 0.247 0.000 2.118 23 K HA 0.508 4.828 4.320 0.000 0.000 0.264 23 K C 0.154 176.837 176.600 0.139 0.000 1.000 23 K CA -0.686 55.714 56.287 0.187 0.000 0.929 23 K CB 1.010 33.570 32.500 0.100 0.000 1.021 23 K HN 0.382 nan 8.250 nan 0.000 0.463 24 I N 2.715 123.260 120.570 -0.041 0.000 2.683 24 I HA -0.104 4.066 4.170 0.000 0.000 0.286 24 I C 0.903 177.051 176.117 0.051 0.000 1.175 24 I CA -0.088 61.002 61.300 -0.350 0.000 1.429 24 I CB 0.117 38.022 38.000 -0.159 0.000 1.371 24 I HN 0.698 nan 8.210 nan 0.000 0.569 25 F N 5.314 125.164 119.950 -0.167 0.000 2.219 25 F HA 0.001 4.528 4.527 0.000 0.000 0.294 25 F C 1.231 177.063 175.800 0.053 0.000 1.086 25 F CA 0.450 58.467 58.000 0.028 0.000 1.330 25 F CB 0.252 39.266 39.000 0.024 0.000 1.047 25 F HN 0.536 nan 8.300 nan 0.000 0.495 26 S N -1.431 114.108 115.700 -0.268 0.000 2.564 26 S HA 0.464 4.934 4.470 0.000 0.000 0.274 26 S C -1.647 172.672 174.600 -0.469 0.000 1.124 26 S CA -0.627 57.282 58.200 -0.485 0.000 0.869 26 S CB 1.977 64.977 63.200 -0.335 0.000 1.105 26 S HN 0.203 nan 8.310 nan 0.000 0.472 27 Y N 0.744 120.585 120.300 -0.764 0.000 2.406 27 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 27 Y C -1.089 174.613 175.900 -0.330 0.000 0.975 27 Y CA -0.226 57.540 58.100 -0.557 0.000 1.056 27 Y CB 2.214 40.219 38.460 -0.759 0.000 1.210 27 Y HN 0.858 nan 8.280 nan 0.000 0.448 28 T N 6.313 120.401 114.554 -0.777 0.000 2.841 28 T HA 0.316 4.666 4.350 0.000 0.000 0.285 28 T C -1.387 172.873 174.700 -0.734 0.000 0.991 28 T CA -0.734 61.017 62.100 -0.581 0.000 0.966 28 T CB 1.280 69.962 68.868 -0.311 0.000 0.962 28 T HN 0.682 nan 8.240 nan 0.000 0.438 29 E N 1.663 121.549 120.200 -0.522 0.000 2.222 29 E HA 0.593 4.943 4.350 0.000 0.000 0.267 29 E C -1.316 175.185 176.600 -0.166 0.000 0.884 29 E CA -0.557 55.637 56.400 -0.343 0.000 0.764 29 E CB 1.411 30.999 29.700 -0.188 0.000 1.169 29 E HN 0.490 nan 8.360 nan 0.000 0.413 30 S N 4.093 119.724 115.700 -0.114 0.000 2.647 30 S HA 0.267 4.737 4.470 0.000 0.000 0.300 30 S C 0.248 174.823 174.600 -0.041 0.000 1.129 30 S CA -0.735 57.422 58.200 -0.072 0.000 1.029 30 S CB 0.750 63.907 63.200 -0.072 0.000 1.007 30 S HN 0.603 nan 8.310 nan 0.000 0.484 31 L N 2.882 124.088 121.223 -0.028 0.000 2.640 31 L HA 0.669 5.009 4.340 0.000 0.000 0.230 31 L C 0.726 177.588 176.870 -0.013 0.000 1.123 31 L CA -0.345 54.486 54.840 -0.015 0.000 0.900 31 L CB -0.294 41.761 42.059 -0.007 0.000 1.146 31 L HN 0.609 nan 8.230 nan 0.000 0.484 32 A N 1.857 124.666 122.820 -0.018 0.000 2.500 32 A HA 0.421 4.741 4.320 0.000 0.000 0.285 32 A C 1.199 178.776 177.584 -0.012 0.000 1.183 32 A CA 0.419 52.447 52.037 -0.015 0.000 0.851 32 A CB -0.975 18.014 19.000 -0.019 0.000 1.091 32 A HN 0.556 nan 8.150 nan 0.000 0.521 33 G N 1.114 109.910 108.800 -0.008 0.000 2.368 33 G HA2 0.378 4.338 3.960 0.000 0.000 0.247 33 G HA3 0.378 4.338 3.960 0.000 0.000 0.247 33 G C 1.164 176.062 174.900 -0.004 0.000 0.855 33 G CA 0.796 45.893 45.100 -0.004 0.000 0.943 33 G HN 2.349 nan 8.290 nan 0.000 0.374 34 K N -1.323 119.076 120.400 -0.000 0.000 3.529 34 K HA -0.196 4.124 4.320 0.000 0.000 0.313 34 K C 1.157 177.757 176.600 -0.000 0.000 1.316 34 K CA 2.864 59.152 56.287 0.002 0.000 0.988 34 K CB -2.246 nan 32.500 nan 0.000 1.252 34 K HN 2.406 nan 8.250 nan 0.000 0.438 35 D N 0.242 120.638 120.400 -0.005 0.000 2.740 35 D HA 0.461 5.101 4.640 0.000 0.000 0.301 35 D C 0.012 176.303 176.300 -0.015 0.000 1.408 35 D CA 0.289 54.282 54.000 -0.011 0.000 0.808 35 D CB 0.234 nan 40.800 nan 0.000 1.128 35 D HN 0.671 nan 8.370 nan 0.000 0.465 36 E N 1.174 121.368 120.200 -0.009 0.000 1.774 36 E HA 0.314 4.664 4.350 0.000 0.000 0.265 36 E C 0.602 177.194 176.600 -0.014 0.000 1.207 36 E CA 0.113 56.507 56.400 -0.011 0.000 1.054 36 E CB -0.269 29.430 29.700 -0.002 0.000 1.074 36 E HN 0.791 nan 8.360 nan 0.000 0.433 37 M N -0.681 118.901 119.600 -0.030 0.000 2.662 37 M HA 0.839 5.319 4.480 0.000 0.000 0.310 37 M C -0.821 175.435 176.300 -0.073 0.000 1.204 37 M CA -1.348 53.931 55.300 -0.034 0.000 0.891 37 M CB 2.205 34.790 32.600 -0.026 0.000 1.732 37 M HN 0.105 nan 8.290 nan 0.000 0.467 38 A N 2.829 125.613 122.820 -0.059 0.000 2.319 38 A HA 0.835 5.155 4.320 0.000 0.000 0.310 38 A C -1.128 176.408 177.584 -0.081 0.000 1.152 38 A CA -0.633 51.338 52.037 -0.111 0.000 0.783 38 A CB 0.709 19.711 19.000 0.004 0.000 1.184 38 A HN 0.882 nan 8.150 nan 0.000 0.474 39 I N 3.981 124.452 120.570 -0.165 0.000 2.436 39 I HA 0.470 4.640 4.170 0.000 0.000 0.289 39 I C -0.302 175.763 176.117 -0.087 0.000 1.010 39 I CA -0.577 60.675 61.300 -0.081 0.000 1.098 39 I CB 1.793 39.734 38.000 -0.097 0.000 1.266 39 I HN 0.738 nan 8.210 nan 0.000 0.434 40 I N 1.819 122.417 120.570 0.046 0.000 2.910 40 I HA 0.764 4.934 4.170 0.000 0.000 0.310 40 I C -0.634 175.540 176.117 0.095 0.000 1.043 40 I CA -0.333 60.989 61.300 0.036 0.000 1.053 40 I CB 2.396 40.438 38.000 0.069 0.000 1.242 40 I HN 0.321 nan 8.210 nan 0.000 0.452 41 T N 2.646 117.203 114.554 0.005 0.000 2.903 41 T HA 0.637 4.988 4.350 0.000 0.000 0.299 41 T C -1.023 173.699 174.700 0.037 0.000 1.093 41 T CA -0.225 61.951 62.100 0.126 0.000 1.002 41 T CB 1.461 70.408 68.868 0.132 0.000 1.127 41 T HN 0.401 nan 8.240 nan 0.000 0.488 42 F N 0.837 120.939 119.950 0.254 0.000 2.557 42 F HA 0.531 5.058 4.527 0.000 0.000 0.336 42 F C 1.687 177.551 175.800 0.107 0.000 1.058 42 F CA -1.027 57.113 58.000 0.233 0.000 0.988 42 F CB 1.274 40.395 39.000 0.202 0.000 1.275 42 F HN 0.477 nan 8.300 nan 0.000 0.488 43 K N 0.746 121.243 120.400 0.163 0.000 2.103 43 K HA -0.214 4.106 4.320 0.000 0.000 0.207 43 K C 1.292 177.806 176.600 -0.145 0.000 1.048 43 K CA 2.100 58.245 56.287 -0.236 0.000 0.930 43 K CB -0.376 32.019 32.500 -0.176 0.000 0.716 43 K HN 0.805 nan 8.250 nan 0.000 0.444 44 N N -1.792 116.915 118.700 0.012 0.000 2.550 44 N HA -0.034 4.706 4.740 0.000 0.000 0.186 44 N C 1.095 176.610 175.510 0.009 0.000 1.110 44 N CA 0.615 53.669 53.050 0.006 0.000 0.912 44 N CB 0.393 38.903 38.487 0.037 0.000 0.968 44 N HN 0.276 nan 8.380 nan 0.000 0.448 45 G N 0.046 108.867 108.800 0.035 0.000 2.278 45 G HA2 -0.236 3.724 3.960 0.000 0.000 0.210 45 G HA3 -0.236 3.724 3.960 0.000 0.000 0.210 45 G C 0.245 175.165 174.900 0.033 0.000 1.000 45 G CA -0.161 44.956 45.100 0.029 0.000 0.635 45 G HN 0.680 nan 8.290 nan 0.000 0.495 46 A N 0.975 123.829 122.820 0.057 0.000 2.566 46 A HA 0.522 4.842 4.320 0.000 0.000 0.245 46 A C 0.650 178.192 177.584 -0.070 0.000 1.056 46 A CA 1.768 53.772 52.037 -0.055 0.000 0.757 46 A CB 0.021 19.041 19.000 0.033 0.000 0.979 46 A HN 0.867 nan 8.150 nan 0.000 0.508 47 T N 2.729 117.042 114.554 -0.402 0.000 2.855 47 T HA 0.706 5.056 4.350 0.000 0.000 0.281 47 T C -0.718 173.543 174.700 -0.731 0.000 1.007 47 T CA 0.080 61.989 62.100 -0.318 0.000 1.009 47 T CB 0.581 69.335 68.868 -0.190 0.000 0.983 47 T HN 0.411 nan 8.240 nan 0.000 0.455 48 F N 0.873 120.865 119.950 0.070 0.000 2.650 48 F HA 0.652 5.179 4.527 0.000 0.000 0.320 48 F C -0.019 175.819 175.800 0.064 0.000 1.091 48 F CA -1.132 56.916 58.000 0.080 0.000 0.962 48 F CB 2.004 41.082 39.000 0.131 0.000 1.363 48 F HN 0.531 nan 8.300 nan 0.000 0.482 49 Q N -0.640 119.323 119.800 0.271 0.000 2.565 49 Q HA 0.829 5.169 4.340 0.000 0.000 0.294 49 Q C -2.216 173.892 176.000 0.179 0.000 1.005 49 Q CA -1.191 54.710 55.803 0.163 0.000 0.771 49 Q CB 2.486 31.279 28.738 0.093 0.000 1.486 49 Q HN 0.360 nan 8.270 nan 0.000 0.422 50 V N 1.097 121.085 119.914 0.123 0.000 2.417 50 V HA 0.270 4.390 4.120 0.000 0.000 0.291 50 V C -0.425 175.720 176.094 0.086 0.000 1.024 50 V CA -0.705 61.666 62.300 0.118 0.000 0.861 50 V CB 1.289 33.163 31.823 0.085 0.000 0.985 50 V HN 0.742 nan 8.190 nan 0.000 0.436 51 E N 2.933 123.194 120.200 0.101 0.000 2.493 51 E HA 0.132 4.482 4.350 0.000 0.000 0.255 51 E C -0.242 176.349 176.600 -0.014 0.000 0.999 51 E CA -0.234 56.199 56.400 0.054 0.000 0.934 51 E CB 0.903 30.632 29.700 0.048 0.000 0.940 51 E HN 0.532 nan 8.360 nan 0.000 0.473 52 V N 5.569 125.494 119.914 0.019 0.000 3.032 52 V HA -0.039 4.081 4.120 0.000 0.000 0.307 52 V C -1.612 174.498 176.094 0.026 0.000 1.097 52 V CA -0.971 61.336 62.300 0.012 0.000 1.191 52 V CB -0.002 31.838 31.823 0.028 0.000 0.964 52 V HN 0.665 nan 8.190 nan 0.000 0.494 53 P HA 0.446 nan 4.420 nan 0.000 0.286 53 P C 0.227 177.664 177.300 0.227 0.000 1.278 53 P CA 0.652 63.803 63.100 0.086 0.000 0.785 53 P CB 0.173 31.897 31.700 0.041 0.000 1.269 54 G N -2.663 106.269 108.800 0.219 0.000 2.352 54 G HA2 0.087 4.047 3.960 0.000 0.000 0.302 54 G HA3 0.087 4.047 3.960 0.000 0.000 0.302 54 G C 0.234 175.163 174.900 0.050 0.000 1.370 54 G CA -0.281 44.878 45.100 0.098 0.000 0.918 54 G HN 0.189 nan 8.290 nan 0.000 0.610 55 S N -0.675 115.018 115.700 -0.012 0.000 2.555 55 S HA -0.055 4.415 4.470 0.000 0.000 0.230 55 S C 1.977 176.532 174.600 -0.074 0.000 0.978 55 S CA 1.420 59.605 58.200 -0.024 0.000 0.934 55 S CB -0.006 63.181 63.200 -0.021 0.000 0.766 55 S HN 0.578 nan 8.310 nan 0.000 0.533 56 Q N 0.833 120.523 119.800 -0.184 0.000 2.123 56 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 56 Q C -0.434 175.412 176.000 -0.258 0.000 0.966 56 Q CA 1.037 56.670 55.803 -0.284 0.000 0.845 56 Q CB 0.031 28.478 28.738 -0.485 0.000 0.907 56 Q HN 0.640 nan 8.270 nan 0.000 0.439 57 H N 0.974 120.024 119.070 -0.034 0.000 2.668 57 H HA 0.259 4.815 4.556 0.000 0.000 0.303 57 H C 0.089 175.411 175.328 -0.011 0.000 1.074 57 H CA -0.630 55.402 56.048 -0.026 0.000 1.406 57 H CB 0.542 30.289 29.762 -0.025 0.000 1.442 57 H HN 0.175 nan 8.280 nan 0.000 0.482 58 I N 0.427 121.055 120.570 0.098 0.000 3.246 58 I HA -0.096 4.074 4.170 0.000 0.000 0.280 58 I C 0.806 176.961 176.117 0.064 0.000 1.239 58 I CA -0.309 61.027 61.300 0.060 0.000 1.336 58 I CB 0.622 38.650 38.000 0.046 0.000 1.383 58 I HN 0.577 nan 8.210 nan 0.000 0.617 59 D N 1.472 121.898 120.400 0.043 0.000 2.182 59 D HA -0.166 4.474 4.640 0.000 0.000 0.201 59 D C 2.276 178.595 176.300 0.032 0.000 0.986 59 D CA 1.941 55.962 54.000 0.035 0.000 0.847 59 D CB -0.141 40.674 40.800 0.026 0.000 0.942 59 D HN 0.782 nan 8.370 nan 0.000 0.467 60 S N 0.184 115.904 115.700 0.033 0.000 2.423 60 S HA -0.150 4.321 4.470 0.000 0.000 0.231 60 S C 1.853 176.471 174.600 0.030 0.000 1.014 60 S CA 0.682 58.899 58.200 0.029 0.000 0.965 60 S CB -0.237 62.981 63.200 0.030 0.000 0.785 60 S HN 0.262 nan 8.310 nan 0.000 0.495 61 Q N 0.785 120.612 119.800 0.044 0.000 2.172 61 Q HA 0.080 4.420 4.340 0.000 0.000 0.200 61 Q C 2.137 178.132 176.000 -0.008 0.000 0.964 61 Q CA 0.891 56.718 55.803 0.039 0.000 0.855 61 Q CB -0.120 28.680 28.738 0.103 0.000 0.918 61 Q HN 0.598 nan 8.270 nan 0.000 0.444 62 K N 0.449 120.854 120.400 0.008 0.000 2.097 62 K HA -0.146 4.174 4.320 0.000 0.000 0.206 62 K C 1.896 178.488 176.600 -0.014 0.000 1.049 62 K CA 0.992 57.270 56.287 -0.015 0.000 0.933 62 K CB 0.168 32.676 32.500 0.013 0.000 0.717 62 K HN -0.099 nan 8.250 nan 0.000 0.442 63 K N 0.452 120.853 120.400 0.001 0.000 2.062 63 K HA -0.018 4.302 4.320 0.000 0.000 0.205 63 K C 1.833 178.435 176.600 0.003 0.000 1.051 63 K CA 1.253 57.543 56.287 0.004 0.000 0.941 63 K CB -0.324 32.181 32.500 0.010 0.000 0.719 63 K HN 0.121 nan 8.250 nan 0.000 0.440 64 A N 0.607 123.430 122.820 0.004 0.000 1.972 64 A HA -0.096 4.224 4.320 0.000 0.000 0.219 64 A C 2.117 179.703 177.584 0.002 0.000 1.169 64 A CA 1.185 53.227 52.037 0.007 0.000 0.635 64 A CB -0.626 18.383 19.000 0.015 0.000 0.810 64 A HN 0.209 nan 8.150 nan 0.000 0.446 65 I N -0.560 119.999 120.570 -0.018 0.000 2.252 65 I HA -0.172 3.998 4.170 0.000 0.000 0.245 65 I C 2.397 178.511 176.117 -0.005 0.000 1.102 65 I CA 1.074 62.358 61.300 -0.028 0.000 1.385 65 I CB -0.349 37.592 38.000 -0.097 0.000 1.064 65 I HN 0.298 nan 8.210 nan 0.000 0.414 66 E N 0.691 120.889 120.200 -0.003 0.000 2.072 66 E HA -0.231 4.119 4.350 0.000 0.000 0.191 66 E C 2.152 178.761 176.600 0.016 0.000 0.985 66 E CA 0.959 57.364 56.400 0.009 0.000 0.801 66 E CB -0.351 29.354 29.700 0.008 0.000 0.750 66 E HN 0.423 nan 8.360 nan 0.000 0.452 67 R N 0.392 120.899 120.500 0.012 0.000 2.081 67 R HA -0.139 4.201 4.340 0.000 0.000 0.235 67 R C 2.346 178.656 176.300 0.018 0.000 1.131 67 R CA 1.706 57.813 56.100 0.012 0.000 0.960 67 R CB -0.227 30.078 30.300 0.009 0.000 0.856 67 R HN 0.059 nan 8.270 nan 0.000 0.436 68 M N 1.168 120.781 119.600 0.022 0.000 2.213 68 M HA -0.131 4.349 4.480 0.000 0.000 0.263 68 M C 1.541 177.871 176.300 0.049 0.000 1.062 68 M CA 1.783 57.102 55.300 0.032 0.000 1.105 68 M CB 0.094 32.715 32.600 0.036 0.000 1.385 68 M HN 0.047 nan 8.290 nan 0.000 0.417 69 K N -0.335 120.098 120.400 0.055 0.000 2.097 69 K HA -0.120 4.200 4.320 0.000 0.000 0.205 69 K C 1.561 178.205 176.600 0.073 0.000 1.050 69 K CA 1.434 57.775 56.287 0.090 0.000 0.938 69 K CB -0.350 32.202 32.500 0.088 0.000 0.718 69 K HN 0.365 nan 8.250 nan 0.000 0.442 70 D N 0.507 120.929 120.400 0.036 0.000 2.097 70 D HA -0.112 4.528 4.640 0.000 0.000 0.195 70 D C 1.897 178.190 176.300 -0.013 0.000 0.989 70 D CA 1.325 55.328 54.000 0.006 0.000 0.827 70 D CB -0.524 40.278 40.800 0.003 0.000 0.966 70 D HN 0.092 nan 8.370 nan 0.000 0.456 71 T N 1.359 115.914 114.554 0.002 0.000 2.720 71 T HA -0.101 4.249 4.350 0.000 0.000 0.268 71 T C 2.179 176.878 174.700 -0.003 0.000 1.037 71 T CA 0.679 62.779 62.100 -0.001 0.000 1.144 71 T CB -0.306 68.567 68.868 0.009 0.000 0.864 71 T HN 0.134 nan 8.240 nan 0.000 0.444 72 L N 0.305 121.542 121.223 0.023 0.000 2.093 72 L HA -0.061 4.280 4.340 0.000 0.000 0.208 72 L C 2.863 179.685 176.870 -0.080 0.000 1.085 72 L CA 1.317 56.182 54.840 0.041 0.000 0.755 72 L CB -0.535 41.611 42.059 0.145 0.000 0.904 72 L HN 0.184 nan 8.230 nan 0.000 0.435 73 R N 1.107 121.489 120.500 -0.197 0.000 2.061 73 R HA -0.177 4.163 4.340 0.000 0.000 0.230 73 R C 2.389 178.548 176.300 -0.234 0.000 1.140 73 R CA 1.956 57.773 56.100 -0.472 0.000 0.940 73 R CB -0.289 29.765 30.300 -0.411 0.000 0.839 73 R HN 0.311 nan 8.270 nan 0.000 0.429 74 I N 0.474 120.966 120.570 -0.130 0.000 2.286 74 I HA -0.088 4.082 4.170 0.000 0.000 0.248 74 I C 2.502 178.566 176.117 -0.087 0.000 1.115 74 I CA 1.538 62.780 61.300 -0.097 0.000 1.392 74 I CB -0.719 37.242 38.000 -0.065 0.000 1.065 74 I HN 0.125 nan 8.210 nan 0.000 0.418 75 A N 0.352 123.138 122.820 -0.057 0.000 1.940 75 A HA -0.241 4.079 4.320 0.000 0.000 0.219 75 A C 2.420 179.971 177.584 -0.055 0.000 1.176 75 A CA 1.925 53.941 52.037 -0.035 0.000 0.631 75 A CB -1.157 17.847 19.000 0.006 0.000 0.814 75 A HN 0.613 nan 8.150 nan 0.000 0.446 76 Y N -0.253 119.962 120.300 -0.140 0.000 2.184 76 Y HA -0.067 4.483 4.550 0.000 0.000 0.290 76 Y C 1.865 177.688 175.900 -0.129 0.000 1.129 76 Y CA 1.346 59.359 58.100 -0.145 0.000 1.144 76 Y CB -0.348 37.991 38.460 -0.202 0.000 0.995 76 Y HN 0.167 nan 8.280 nan 0.000 0.513 77 L N 0.290 121.286 121.223 -0.378 0.000 2.131 77 L HA -0.150 4.190 4.340 0.000 0.000 0.210 77 L C 2.453 179.152 176.870 -0.286 0.000 1.092 77 L CA 2.477 57.105 54.840 -0.353 0.000 0.759 77 L CB -1.508 40.453 42.059 -0.165 0.000 0.903 77 L HN 0.579 nan 8.230 nan 0.000 0.435 78 T N -5.137 109.290 114.554 -0.211 0.000 3.086 78 T HA 0.106 4.456 4.350 0.000 0.000 0.250 78 T C 0.658 175.274 174.700 -0.140 0.000 1.074 78 T CA 0.110 62.122 62.100 -0.146 0.000 0.988 78 T CB -0.150 68.662 68.868 -0.093 0.000 0.988 78 T HN 0.365 nan 8.240 nan 0.000 0.530 79 E N 0.413 120.500 120.200 -0.189 0.000 2.416 79 E HA -0.149 4.201 4.350 0.000 0.000 0.249 79 E C 0.216 176.785 176.600 -0.051 0.000 1.124 79 E CA 0.041 56.363 56.400 -0.130 0.000 0.732 79 E CB -2.039 27.592 29.700 -0.115 0.000 1.286 79 E HN 0.848 nan 8.360 nan 0.000 0.394 80 A N 0.848 123.646 122.820 -0.038 0.000 2.407 80 A HA 0.388 4.708 4.320 0.000 0.000 0.248 80 A C 0.314 177.918 177.584 0.034 0.000 1.082 80 A CA -0.093 51.941 52.037 -0.004 0.000 0.785 80 A CB 0.641 19.638 19.000 -0.005 0.000 1.020 80 A HN 0.063 nan 8.150 nan 0.000 0.489 81 K N 0.771 121.197 120.400 0.043 0.000 2.312 81 K HA 0.358 4.678 4.320 0.000 0.000 0.287 81 K C -0.292 176.360 176.600 0.086 0.000 1.062 81 K CA -0.017 56.315 56.287 0.074 0.000 0.934 81 K CB 1.033 33.565 32.500 0.052 0.000 1.027 81 K HN 0.629 nan 8.250 nan 0.000 0.478 82 V N 2.512 122.515 119.914 0.149 0.000 2.465 82 V HA 0.258 4.378 4.120 0.000 0.000 0.279 82 V C 0.893 177.021 176.094 0.057 0.000 1.045 82 V CA -0.057 62.319 62.300 0.126 0.000 0.938 82 V CB 1.574 33.539 31.823 0.236 0.000 0.986 82 V HN 0.941 nan 8.190 nan 0.000 0.467 83 E N 4.727 124.933 120.200 0.010 0.000 2.021 83 E HA 0.156 4.506 4.350 0.000 0.000 0.191 83 E C 0.334 176.899 176.600 -0.058 0.000 0.971 83 E CA 0.530 56.918 56.400 -0.019 0.000 0.825 83 E CB 0.352 30.043 29.700 -0.016 0.000 0.788 83 E HN 0.785 nan 8.360 nan 0.000 0.460 84 K N 0.292 120.654 120.400 -0.064 0.000 2.385 84 K HA 0.511 4.832 4.320 0.000 0.000 0.248 84 K C -1.000 175.532 176.600 -0.113 0.000 0.955 84 K CA -0.595 55.641 56.287 -0.086 0.000 0.816 84 K CB 2.211 34.672 32.500 -0.065 0.000 1.250 84 K HN 0.087 nan 8.250 nan 0.000 0.434 85 L N 1.335 122.474 121.223 -0.141 0.000 2.386 85 L HA 0.436 4.776 4.340 0.000 0.000 0.271 85 L C -0.919 175.879 176.870 -0.120 0.000 0.993 85 L CA -1.023 53.705 54.840 -0.187 0.000 0.819 85 L CB 2.010 43.826 42.059 -0.406 0.000 1.294 85 L HN 0.706 nan 8.230 nan 0.000 0.414 86 c N 5.389 123.903 118.600 -0.145 0.000 2.264 86 c HA 0.755 5.325 4.570 0.000 0.000 0.324 86 c C 0.000 173.956 174.090 -0.224 0.000 1.267 86 c CA -0.428 55.804 56.329 -0.162 0.000 1.618 86 c CB -0.032 42.363 42.510 -0.191 0.000 2.278 86 c HN 0.576 nan 8.230 nan 0.000 0.499 87 V N 3.942 123.767 119.914 -0.148 0.000 3.001 87 V HA 0.697 4.817 4.120 0.000 0.000 0.314 87 V C -0.766 175.241 176.094 -0.146 0.000 1.099 87 V CA -0.880 61.355 62.300 -0.107 0.000 0.989 87 V CB 1.674 33.612 31.823 0.193 0.000 1.040 87 V HN 0.882 nan 8.190 nan 0.000 0.434 88 W N 3.970 125.337 121.300 0.112 0.000 2.437 88 W HA 0.309 4.969 4.660 0.000 0.000 0.312 88 W C 0.781 177.338 176.519 0.063 0.000 1.242 88 W CA -0.223 57.176 57.345 0.090 0.000 1.340 88 W CB 0.944 30.467 29.460 0.105 0.000 1.327 88 W HN 1.016 nan 8.180 nan 0.000 0.476 89 N N 1.429 120.213 118.700 0.139 0.000 2.515 89 N HA -0.196 4.544 4.740 0.000 0.000 0.185 89 N C 0.812 176.420 175.510 0.163 0.000 1.109 89 N CA 0.545 53.536 53.050 -0.098 0.000 0.903 89 N CB -0.597 37.747 38.487 -0.238 0.000 0.969 89 N HN 0.308 nan 8.380 nan 0.000 0.450 90 N N -0.064 118.770 118.700 0.224 0.000 2.521 90 N HA -0.050 4.690 4.740 0.000 0.000 0.188 90 N C -0.237 175.377 175.510 0.174 0.000 1.146 90 N CA 0.502 53.659 53.050 0.178 0.000 0.893 90 N CB 0.040 38.610 38.487 0.140 0.000 0.975 90 N HN 0.206 nan 8.380 nan 0.000 0.451 91 K N -1.090 119.456 120.400 0.244 0.000 2.352 91 K HA 0.571 4.891 4.320 0.000 0.000 0.240 91 K C -0.954 175.760 176.600 0.189 0.000 1.017 91 K CA -0.599 55.798 56.287 0.184 0.000 0.851 91 K CB 1.872 34.475 32.500 0.171 0.000 1.261 91 K HN -0.202 nan 8.250 nan 0.000 0.451 92 T N 2.712 117.308 114.554 0.070 0.000 3.031 92 T HA 0.341 4.691 4.350 0.000 0.000 0.305 92 T C -2.526 172.144 174.700 -0.049 0.000 0.985 92 T CA -1.265 60.811 62.100 -0.040 0.000 1.008 92 T CB 1.168 70.004 68.868 -0.054 0.000 1.005 92 T HN 0.486 nan 8.240 nan 0.000 0.444 93 P HA 0.254 nan 4.420 nan 0.000 0.272 93 P C -0.420 176.860 177.300 -0.033 0.000 1.230 93 P CA -0.468 62.520 63.100 -0.186 0.000 0.788 93 P CB 0.524 32.116 31.700 -0.180 0.000 0.949 94 H N -0.296 118.795 119.070 0.035 0.000 3.064 94 H HA 0.227 4.783 4.556 0.000 0.000 0.329 94 H C 0.595 176.093 175.328 0.284 0.000 1.020 94 H CA -0.457 55.701 56.048 0.183 0.000 1.402 94 H CB 0.290 30.182 29.762 0.216 0.000 1.379 94 H HN 0.520 nan 8.280 nan 0.000 0.594 95 A N 4.662 127.765 122.820 0.472 0.000 2.320 95 A HA 0.284 4.604 4.320 0.000 0.000 0.287 95 A C 0.240 178.076 177.584 0.420 0.000 1.181 95 A CA -0.648 51.668 52.037 0.465 0.000 0.831 95 A CB 0.056 19.379 19.000 0.538 0.000 1.102 95 A HN 0.689 nan 8.150 nan 0.000 0.513 96 I N 2.221 122.958 120.570 0.280 0.000 2.618 96 I HA 0.127 4.297 4.170 0.000 0.000 0.284 96 I C 1.311 177.381 176.117 -0.077 0.000 1.146 96 I CA 0.388 61.733 61.300 0.076 0.000 1.425 96 I CB 1.358 39.399 38.000 0.069 0.000 1.383 96 I HN 0.794 nan 8.210 nan 0.000 0.562 97 A N 5.263 127.857 122.820 -0.377 0.000 2.070 97 A HA 0.733 5.053 4.320 0.000 0.000 0.202 97 A C 0.713 178.128 177.584 -0.283 0.000 1.277 97 A CA 0.684 52.352 52.037 -0.614 0.000 0.872 97 A CB 0.328 18.634 19.000 -1.157 0.000 0.933 97 A HN 0.751 nan 8.150 nan 0.000 0.475 98 A N -0.961 121.732 122.820 -0.212 0.000 2.612 98 A HA 0.708 5.028 4.320 0.000 0.000 0.293 98 A C -1.394 176.126 177.584 -0.107 0.000 1.075 98 A CA -0.252 51.708 52.037 -0.128 0.000 0.680 98 A CB 0.798 19.725 19.000 -0.122 0.000 1.279 98 A HN 0.654 nan 8.150 nan 0.000 0.411 99 I N 0.962 121.490 120.570 -0.069 0.000 2.722 99 I HA 0.624 4.795 4.170 0.000 0.000 0.295 99 I C -0.517 175.577 176.117 -0.038 0.000 1.161 99 I CA -0.347 60.920 61.300 -0.055 0.000 1.032 99 I CB 2.317 40.301 38.000 -0.027 0.000 1.244 99 I HN 0.888 nan 8.210 nan 0.000 0.421 100 S N 7.390 123.068 115.700 -0.036 0.000 2.500 100 S HA 0.746 5.216 4.470 0.000 0.000 0.301 100 S C -0.834 173.760 174.600 -0.009 0.000 1.092 100 S CA -0.867 57.318 58.200 -0.024 0.000 1.030 100 S CB 1.779 64.960 63.200 -0.031 0.000 1.031 100 S HN 0.587 nan 8.310 nan 0.000 0.483 101 M N 2.550 122.148 119.600 -0.003 0.000 2.321 101 M HA 0.744 5.224 4.480 0.000 0.000 0.315 101 M C -0.762 175.540 176.300 0.003 0.000 1.052 101 M CA -0.710 54.595 55.300 0.007 0.000 0.936 101 M CB 2.270 34.876 32.600 0.010 0.000 1.639 101 M HN 0.905 nan 8.290 nan 0.000 0.433 102 A N 2.653 125.477 122.820 0.006 0.000 2.429 102 A HA 0.650 4.970 4.320 0.000 0.000 0.289 102 A C -0.793 176.795 177.584 0.007 0.000 1.043 102 A CA -1.025 51.013 52.037 0.003 0.000 0.722 102 A CB 0.879 19.878 19.000 -0.001 0.000 1.243 102 A HN 0.932 nan 8.150 nan 0.000 0.415 103 N N 0.000 118.703 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.487 38.487 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667