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 1f93_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGKAHRLSAE ERDQLLPNLR AVGWNELEGR DAIFKQFHFK DFNRAFGFXT DATA SEQUENCE RVALQAEKLD HHPEWFNVYN KVHITLSTHE CAGLSERDIN LASFIEQVAV DATA SEQUENCE SXT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.061 0.000 1.274 2 A CA 0.000 52.052 52.037 0.026 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 G N 0.426 109.252 108.800 0.043 0.000 2.545 3 G HA2 -0.133 3.827 3.960 0.000 0.000 0.240 3 G HA3 -0.133 3.827 3.960 0.000 0.000 0.240 3 G C -0.253 174.661 174.900 0.023 0.000 1.172 3 G CA 0.051 45.178 45.100 0.044 0.000 0.949 3 G HN 0.647 nan 8.290 nan 0.000 0.574 4 K N 0.820 121.216 120.400 -0.007 0.000 2.166 4 K HA 0.708 5.028 4.320 0.000 0.000 0.245 4 K C 0.590 177.114 176.600 -0.126 0.000 0.967 4 K CA -0.101 56.141 56.287 -0.075 0.000 0.863 4 K CB 1.917 34.347 32.500 -0.117 0.000 1.107 4 K HN 1.037 nan 8.250 nan 0.000 0.436 5 A N 1.584 124.344 122.820 -0.100 0.000 2.466 5 A HA 0.113 4.433 4.320 0.000 0.000 0.238 5 A C -0.754 176.713 177.584 -0.194 0.000 1.074 5 A CA 0.279 52.280 52.037 -0.059 0.000 0.774 5 A CB -0.158 18.799 19.000 -0.071 0.000 1.015 5 A HN 0.676 nan 8.150 nan 0.000 0.498 6 H N -0.245 118.799 119.070 -0.043 0.000 2.495 6 H HA 0.503 5.059 4.556 0.000 0.000 0.348 6 H C 0.196 175.502 175.328 -0.038 0.000 1.113 6 H CA -0.583 55.444 56.048 -0.035 0.000 1.195 6 H CB 1.049 30.793 29.762 -0.030 0.000 1.521 6 H HN 0.778 nan 8.280 nan 0.000 0.509 7 R N 2.752 123.285 120.500 0.056 0.000 2.522 7 R HA 0.088 4.428 4.340 0.000 0.000 0.284 7 R C -0.463 175.857 176.300 0.034 0.000 1.032 7 R CA -0.351 55.764 56.100 0.025 0.000 1.049 7 R CB 0.195 30.500 30.300 0.009 0.000 0.956 7 R HN 0.593 nan 8.270 nan 0.000 0.422 8 L N 4.031 125.261 121.223 0.012 0.000 2.559 8 L HA -0.031 4.310 4.340 0.000 0.000 0.282 8 L C 0.797 177.669 176.870 0.004 0.000 1.232 8 L CA 0.203 55.044 54.840 0.002 0.000 0.885 8 L CB 0.478 42.530 42.059 -0.012 0.000 1.131 8 L HN 0.822 nan 8.230 nan 0.000 0.498 9 S N 2.052 117.752 115.700 -0.001 0.000 2.617 9 S HA 0.363 4.833 4.470 0.000 0.000 0.269 9 S C 1.110 175.708 174.600 -0.004 0.000 1.292 9 S CA -0.302 57.897 58.200 -0.002 0.000 1.010 9 S CB 1.668 64.863 63.200 -0.008 0.000 0.944 9 S HN 0.690 nan 8.310 nan 0.000 0.536 10 A N 0.873 123.692 122.820 -0.002 0.000 1.986 10 A HA -0.128 4.192 4.320 0.000 0.000 0.220 10 A C 2.099 179.680 177.584 -0.005 0.000 1.171 10 A CA 1.712 53.748 52.037 -0.002 0.000 0.640 10 A CB -0.953 18.047 19.000 0.000 0.000 0.811 10 A HN 0.952 nan 8.150 nan 0.000 0.451 11 E N -0.539 119.656 120.200 -0.008 0.000 2.047 11 E HA -0.176 4.174 4.350 0.000 0.000 0.191 11 E C 2.038 178.630 176.600 -0.013 0.000 0.987 11 E CA 1.265 57.659 56.400 -0.010 0.000 0.799 11 E CB -0.152 29.541 29.700 -0.013 0.000 0.752 11 E HN 0.762 nan 8.360 nan 0.000 0.449 12 E N 0.622 120.812 120.200 -0.016 0.000 2.072 12 E HA -0.165 4.185 4.350 0.000 0.000 0.191 12 E C 2.156 178.744 176.600 -0.020 0.000 0.985 12 E CA 0.780 57.168 56.400 -0.020 0.000 0.801 12 E CB -0.052 29.634 29.700 -0.023 0.000 0.750 12 E HN 0.145 nan 8.360 nan 0.000 0.452 13 R N 0.969 121.460 120.500 -0.015 0.000 2.091 13 R HA -0.144 4.196 4.340 0.000 0.000 0.238 13 R C 2.171 178.463 176.300 -0.013 0.000 1.136 13 R CA 1.405 57.497 56.100 -0.014 0.000 0.959 13 R CB -0.284 30.012 30.300 -0.006 0.000 0.856 13 R HN 0.202 nan 8.270 nan 0.000 0.437 14 D N 0.241 120.635 120.400 -0.010 0.000 2.264 14 D HA -0.149 4.491 4.640 0.000 0.000 0.208 14 D C 1.722 178.016 176.300 -0.010 0.000 0.966 14 D CA 1.559 55.554 54.000 -0.008 0.000 0.864 14 D CB 0.391 41.187 40.800 -0.006 0.000 0.933 14 D HN 0.443 nan 8.370 nan 0.000 0.499 15 Q N -0.433 119.359 119.800 -0.014 0.000 2.281 15 Q HA 0.260 4.600 4.340 0.000 0.000 0.215 15 Q C 1.944 177.932 176.000 -0.020 0.000 0.867 15 Q CA -0.052 55.742 55.803 -0.015 0.000 0.940 15 Q CB 0.148 28.877 28.738 -0.015 0.000 1.111 15 Q HN 0.336 nan 8.270 nan 0.000 0.513 16 L N -1.262 119.945 121.223 -0.026 0.000 2.653 16 L HA 0.253 4.593 4.340 0.000 0.000 0.230 16 L C 2.273 179.116 176.870 -0.046 0.000 1.055 16 L CA 0.207 55.025 54.840 -0.038 0.000 0.880 16 L CB 0.222 42.253 42.059 -0.048 0.000 1.195 16 L HN 0.239 nan 8.230 nan 0.000 0.492 17 L N 0.506 121.707 121.223 -0.038 0.000 2.109 17 L HA -0.073 4.267 4.340 0.000 0.000 0.207 17 L C -0.296 176.564 176.870 -0.016 0.000 1.086 17 L CA 1.184 56.002 54.840 -0.036 0.000 0.760 17 L CB -1.509 40.537 42.059 -0.021 0.000 0.910 17 L HN 0.154 nan 8.230 nan 0.000 0.437 18 P HA -0.187 nan 4.420 nan 0.000 0.215 18 P C 1.070 178.378 177.300 0.013 0.000 1.163 18 P CA 1.430 64.532 63.100 0.004 0.000 0.894 18 P CB -0.097 31.603 31.700 0.001 0.000 0.791 19 N N -0.885 117.820 118.700 0.007 0.000 2.223 19 N HA -0.103 4.637 4.740 0.000 0.000 0.185 19 N C 1.714 177.254 175.510 0.049 0.000 1.016 19 N CA 1.108 54.170 53.050 0.021 0.000 0.863 19 N CB -0.608 37.884 38.487 0.009 0.000 0.983 19 N HN 0.240 nan 8.380 nan 0.000 0.429 20 L N 0.715 121.956 121.223 0.030 0.000 2.131 20 L HA 0.021 4.362 4.340 0.000 0.000 0.206 20 L C 2.402 179.408 176.870 0.226 0.000 1.087 20 L CA 0.617 55.511 54.840 0.092 0.000 0.767 20 L CB -0.200 41.752 42.059 -0.179 0.000 0.917 20 L HN 0.039 nan 8.230 nan 0.000 0.441 21 R N 0.396 120.965 120.500 0.116 0.000 2.115 21 R HA -0.071 4.269 4.340 0.000 0.000 0.230 21 R C 2.422 178.759 176.300 0.061 0.000 1.111 21 R CA 1.122 57.276 56.100 0.089 0.000 0.976 21 R CB -0.509 29.812 30.300 0.035 0.000 0.870 21 R HN 0.310 nan 8.270 nan 0.000 0.445 22 A N 1.418 124.273 122.820 0.059 0.000 1.948 22 A HA -0.141 4.180 4.320 0.000 0.000 0.220 22 A C 1.947 179.555 177.584 0.039 0.000 1.177 22 A CA 1.891 53.951 52.037 0.039 0.000 0.636 22 A CB -0.371 18.652 19.000 0.038 0.000 0.815 22 A HN 0.257 nan 8.150 nan 0.000 0.449 23 V N -4.815 115.149 119.914 0.084 0.000 2.982 23 V HA 0.652 4.772 4.120 0.000 0.000 0.368 23 V C 0.954 177.030 176.094 -0.029 0.000 1.350 23 V CA 0.419 62.753 62.300 0.056 0.000 1.251 23 V CB -0.798 31.097 31.823 0.120 0.000 1.284 23 V HN 1.475 nan 8.190 nan 0.000 0.533 24 G N -0.727 108.032 108.800 -0.069 0.000 2.195 24 G HA2 -0.251 3.709 3.960 0.000 0.000 0.224 24 G HA3 -0.251 3.709 3.960 0.000 0.000 0.224 24 G C -0.250 174.457 174.900 -0.322 0.000 0.990 24 G CA -0.144 44.818 45.100 -0.230 0.000 0.639 24 G HN 0.594 nan 8.290 nan 0.000 0.514 25 W N 1.079 122.270 121.300 -0.182 0.000 2.218 25 W HA 0.667 5.327 4.660 0.000 0.000 0.326 25 W C 0.616 176.945 176.519 -0.316 0.000 1.276 25 W CA -0.122 57.080 57.345 -0.239 0.000 1.210 25 W CB 0.520 29.910 29.460 -0.117 0.000 1.143 25 W HN 0.182 nan 8.180 nan 0.000 0.563 26 N N 0.734 119.237 118.700 -0.329 0.000 2.284 26 N HA 0.228 4.968 4.740 0.000 0.000 0.289 26 N C -1.371 173.966 175.510 -0.289 0.000 1.179 26 N CA -1.002 51.804 53.050 -0.405 0.000 0.774 26 N CB 1.864 39.949 38.487 -0.670 0.000 1.548 26 N HN 0.384 nan 8.380 nan 0.000 0.473 27 E N 1.112 121.292 120.200 -0.034 0.000 2.283 27 E HA 0.192 4.542 4.350 0.000 0.000 0.278 27 E C -0.731 176.043 176.600 0.290 0.000 1.027 27 E CA -0.645 55.828 56.400 0.121 0.000 0.843 27 E CB 1.299 31.055 29.700 0.092 0.000 1.062 27 E HN 0.210 nan 8.360 nan 0.000 0.401 28 L N 2.364 123.828 121.223 0.401 0.000 2.452 28 L HA 0.090 4.430 4.340 0.000 0.000 0.267 28 L C 0.091 177.088 176.870 0.212 0.000 1.188 28 L CA 0.385 55.464 54.840 0.398 0.000 0.821 28 L CB 0.826 43.064 42.059 0.299 0.000 1.102 28 L HN 0.534 nan 8.230 nan 0.000 0.470 29 E N 1.869 122.162 120.200 0.155 0.000 2.229 29 E HA 0.455 4.805 4.350 0.000 0.000 0.283 29 E C 0.609 177.249 176.600 0.067 0.000 1.030 29 E CA 0.413 56.872 56.400 0.099 0.000 0.836 29 E CB 0.413 30.162 29.700 0.081 0.000 1.068 29 E HN 0.839 nan 8.360 nan 0.000 0.401 30 G N 4.239 113.073 108.800 0.058 0.000 2.147 30 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 30 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 30 G C 0.040 174.968 174.900 0.046 0.000 1.005 30 G CA 0.528 45.653 45.100 0.042 0.000 0.713 30 G HN 0.583 nan 8.290 nan 0.000 0.515 31 R N -0.463 120.074 120.500 0.062 0.000 2.633 31 R HA 0.297 4.637 4.340 0.000 0.000 0.255 31 R C -2.084 174.265 176.300 0.082 0.000 1.106 31 R CA -0.748 55.392 56.100 0.066 0.000 0.959 31 R CB 0.842 31.185 30.300 0.071 0.000 1.259 31 R HN 0.054 nan 8.270 nan 0.000 0.453 32 D N 2.808 123.248 120.400 0.066 0.000 2.470 32 D HA 0.500 5.140 4.640 0.000 0.000 0.226 32 D C -1.290 175.063 176.300 0.088 0.000 1.196 32 D CA 0.535 54.575 54.000 0.067 0.000 0.979 32 D CB 0.737 41.562 40.800 0.041 0.000 1.059 32 D HN 0.666 nan 8.370 nan 0.000 0.515 33 A N 2.900 125.796 122.820 0.126 0.000 2.601 33 A HA 0.614 4.934 4.320 0.000 0.000 0.291 33 A C -0.922 176.794 177.584 0.221 0.000 1.075 33 A CA -0.875 51.259 52.037 0.163 0.000 0.671 33 A CB 0.766 19.878 19.000 0.186 0.000 1.277 33 A HN 0.434 nan 8.150 nan 0.000 0.417 34 I N -1.052 119.664 120.570 0.243 0.000 2.693 34 I HA 0.990 5.160 4.170 0.000 0.000 0.303 34 I C -0.627 175.804 176.117 0.523 0.000 1.025 34 I CA -0.891 60.587 61.300 0.297 0.000 1.086 34 I CB 1.812 39.921 38.000 0.182 0.000 1.268 34 I HN 0.835 nan 8.210 nan 0.000 0.440 35 F N 1.891 122.075 119.950 0.390 0.000 2.643 35 F HA 0.833 5.360 4.527 0.000 0.000 0.314 35 F C -1.197 174.534 175.800 -0.116 0.000 1.096 35 F CA -1.006 57.121 58.000 0.212 0.000 0.953 35 F CB 1.849 40.926 39.000 0.128 0.000 1.345 35 F HN 0.726 nan 8.300 nan 0.000 0.468 36 K N 2.037 122.243 120.400 -0.322 0.000 2.570 36 K HA 0.299 4.619 4.320 0.000 0.000 0.256 36 K C -2.019 174.205 176.600 -0.627 0.000 0.939 36 K CA -0.643 55.197 56.287 -0.745 0.000 0.833 36 K CB 2.195 33.707 32.500 -1.647 0.000 1.318 36 K HN 0.890 nan 8.250 nan 0.000 0.433 37 Q N 2.959 122.464 119.800 -0.492 0.000 2.243 37 Q HA 0.445 4.785 4.340 0.000 0.000 0.252 37 Q C -1.666 173.968 176.000 -0.610 0.000 0.909 37 Q CA -0.005 55.595 55.803 -0.338 0.000 0.922 37 Q CB 0.646 29.328 28.738 -0.092 0.000 1.215 37 Q HN 0.399 nan 8.270 nan 0.000 0.427 38 F N 2.410 122.152 119.950 -0.346 0.000 2.522 38 F HA 0.509 5.036 4.527 0.000 0.000 0.324 38 F C -0.052 175.343 175.800 -0.674 0.000 1.077 38 F CA -0.558 57.168 58.000 -0.457 0.000 0.944 38 F CB 1.733 40.495 39.000 -0.397 0.000 1.175 38 F HN 0.523 nan 8.300 nan 0.000 0.468 39 H N 2.871 121.653 119.070 -0.481 0.000 2.667 39 H HA 0.464 5.020 4.556 0.000 0.000 0.353 39 H C -1.300 173.603 175.328 -0.709 0.000 1.072 39 H CA -0.629 55.195 56.048 -0.373 0.000 1.214 39 H CB 2.080 31.720 29.762 -0.204 0.000 1.600 39 H HN 0.432 nan 8.280 nan 0.000 0.527 40 F N 0.067 120.033 119.950 0.026 0.000 2.661 40 F HA 0.349 4.876 4.527 0.000 0.000 0.347 40 F C 1.641 177.424 175.800 -0.029 0.000 1.086 40 F CA -0.676 57.300 58.000 -0.040 0.000 1.016 40 F CB 0.400 39.330 39.000 -0.117 0.000 1.368 40 F HN 0.533 nan 8.300 nan 0.000 0.505 41 K N -0.208 120.296 120.400 0.175 0.000 2.026 41 K HA 0.023 4.343 4.320 0.000 0.000 0.208 41 K C 0.048 176.669 176.600 0.035 0.000 1.048 41 K CA 2.409 58.748 56.287 0.088 0.000 0.929 41 K CB -1.190 31.353 32.500 0.072 0.000 0.713 41 K HN 0.814 nan 8.250 nan 0.000 0.439 42 D N -5.257 115.114 120.400 -0.048 0.000 2.677 42 D HA 0.336 4.976 4.640 0.000 0.000 0.298 42 D C 0.406 176.486 176.300 -0.366 0.000 1.250 42 D CA -0.512 53.321 54.000 -0.279 0.000 0.888 42 D CB -0.097 40.652 40.800 -0.085 0.000 1.397 42 D HN -0.055 nan 8.370 nan 0.000 0.461 43 F N 1.052 120.559 119.950 -0.739 0.000 2.120 43 F HA -0.180 4.347 4.527 0.000 0.000 0.300 43 F C 1.614 177.321 175.800 -0.155 0.000 1.095 43 F CA 1.847 59.609 58.000 -0.396 0.000 1.249 43 F CB -0.453 38.416 39.000 -0.219 0.000 0.995 43 F HN 0.260 nan 8.300 nan 0.000 0.480 44 N N 0.672 119.284 118.700 -0.146 0.000 2.061 44 N HA -0.205 4.535 4.740 0.000 0.000 0.193 44 N C 1.961 177.335 175.510 -0.227 0.000 1.030 44 N CA 1.547 54.497 53.050 -0.165 0.000 0.856 44 N CB -0.493 37.978 38.487 -0.025 0.000 1.023 44 N HN 0.303 nan 8.380 nan 0.000 0.424 45 R N 1.138 121.517 120.500 -0.202 0.000 2.070 45 R HA 0.027 4.367 4.340 0.000 0.000 0.233 45 R C 2.274 178.270 176.300 -0.506 0.000 1.137 45 R CA 1.125 57.078 56.100 -0.245 0.000 0.945 45 R CB -1.200 29.032 30.300 -0.114 0.000 0.845 45 R HN 0.257 nan 8.270 nan 0.000 0.430 46 A N 0.576 123.077 122.820 -0.533 0.000 1.892 46 A HA -0.204 4.116 4.320 0.000 0.000 0.218 46 A C 2.093 179.352 177.584 -0.541 0.000 1.188 46 A CA 1.538 53.190 52.037 -0.643 0.000 0.631 46 A CB -0.767 18.075 19.000 -0.263 0.000 0.822 46 A HN 0.305 nan 8.150 nan 0.000 0.447 47 F N 0.588 120.097 119.950 -0.735 0.000 2.456 47 F HA 0.131 4.658 4.527 0.000 0.000 0.298 47 F C 2.268 177.823 175.800 -0.408 0.000 1.104 47 F CA 0.785 58.391 58.000 -0.656 0.000 1.435 47 F CB -0.296 38.158 39.000 -0.910 0.000 1.078 47 F HN 0.228 nan 8.300 nan 0.000 0.546 48 G N 0.066 108.698 108.800 -0.280 0.000 2.394 48 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 48 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 48 G C 0.837 175.593 174.900 -0.239 0.000 1.165 48 G CA 0.188 45.168 45.100 -0.199 0.000 0.784 48 G HN 0.274 nan 8.290 nan 0.000 0.535 52 R N 1.237 121.646 120.500 -0.152 0.000 2.083 52 R HA -0.010 4.330 4.340 0.000 0.000 0.237 52 R C 2.241 178.538 176.300 -0.005 0.000 1.137 52 R CA 1.693 57.772 56.100 -0.035 0.000 0.951 52 R CB -0.766 29.535 30.300 0.001 0.000 0.851 52 R HN 0.210 nan 8.270 nan 0.000 0.434 53 V N 1.309 121.157 119.914 -0.111 0.000 2.392 53 V HA -0.271 3.850 4.120 0.000 0.000 0.249 53 V C 2.499 178.502 176.094 -0.152 0.000 1.059 53 V CA 1.959 64.195 62.300 -0.106 0.000 1.051 53 V CB -0.791 30.884 31.823 -0.246 0.000 0.658 53 V HN 0.438 nan 8.190 nan 0.000 0.455 54 A N -0.207 122.589 122.820 -0.039 0.000 1.902 54 A HA -0.167 4.154 4.320 0.000 0.000 0.217 54 A C 2.216 179.745 177.584 -0.091 0.000 1.181 54 A CA 1.831 53.862 52.037 -0.010 0.000 0.623 54 A CB -0.533 18.518 19.000 0.086 0.000 0.818 54 A HN 0.506 nan 8.150 nan 0.000 0.443 55 L N -1.107 120.056 121.223 -0.100 0.000 2.083 55 L HA -0.233 4.107 4.340 0.000 0.000 0.209 55 L C 2.849 179.590 176.870 -0.215 0.000 1.083 55 L CA 1.741 56.514 54.840 -0.111 0.000 0.752 55 L CB -0.393 41.626 42.059 -0.068 0.000 0.899 55 L HN 0.502 nan 8.230 nan 0.000 0.433 56 Q N 0.157 119.728 119.800 -0.383 0.000 2.123 56 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 56 Q C 2.169 177.890 176.000 -0.465 0.000 0.966 56 Q CA 1.674 57.094 55.803 -0.639 0.000 0.845 56 Q CB -0.162 27.653 28.738 -1.539 0.000 0.907 56 Q HN 0.410 nan 8.270 nan 0.000 0.439 57 A N 0.481 123.062 122.820 -0.398 0.000 1.940 57 A HA -0.245 4.075 4.320 0.000 0.000 0.219 57 A C 2.020 179.373 177.584 -0.384 0.000 1.176 57 A CA 1.722 53.509 52.037 -0.417 0.000 0.631 57 A CB -0.720 18.038 19.000 -0.403 0.000 0.814 57 A HN 0.640 nan 8.150 nan 0.000 0.446 58 E N 0.093 120.165 120.200 -0.214 0.000 2.047 58 E HA -0.207 4.143 4.350 0.000 0.000 0.191 58 E C 1.876 178.401 176.600 -0.125 0.000 0.987 58 E CA 1.383 57.721 56.400 -0.103 0.000 0.799 58 E CB -0.140 29.535 29.700 -0.043 0.000 0.752 58 E HN 0.624 nan 8.360 nan 0.000 0.449 59 K N 0.111 120.418 120.400 -0.156 0.000 2.147 59 K HA -0.107 4.213 4.320 0.000 0.000 0.205 59 K C 2.116 178.634 176.600 -0.137 0.000 1.049 59 K CA 1.125 57.331 56.287 -0.134 0.000 0.936 59 K CB -0.023 32.385 32.500 -0.154 0.000 0.722 59 K HN 0.256 nan 8.250 nan 0.000 0.446 60 L N 0.020 121.132 121.223 -0.186 0.000 2.416 60 L HA 0.018 4.358 4.340 0.000 0.000 0.216 60 L C 0.357 177.146 176.870 -0.135 0.000 1.098 60 L CA 0.066 54.812 54.840 -0.157 0.000 0.840 60 L CB -0.141 41.813 42.059 -0.175 0.000 0.981 60 L HN 0.234 nan 8.230 nan 0.000 0.462 61 D N -0.071 120.219 120.400 -0.184 0.000 2.870 61 D HA -0.268 4.372 4.640 0.000 0.000 0.228 61 D C -0.155 176.058 176.300 -0.146 0.000 1.147 61 D CA 0.783 54.708 54.000 -0.124 0.000 0.757 61 D CB -1.218 39.571 40.800 -0.018 0.000 1.091 61 D HN 0.486 nan 8.370 nan 0.000 0.429 62 H N -0.479 118.275 119.070 -0.526 0.000 2.667 62 H HA 0.626 5.182 4.556 0.000 0.000 0.353 62 H C -0.947 173.974 175.328 -0.679 0.000 1.072 62 H CA -0.520 55.289 56.048 -0.397 0.000 1.214 62 H CB 0.852 30.473 29.762 -0.235 0.000 1.600 62 H HN 0.162 nan 8.280 nan 0.000 0.527 63 H N 4.167 122.923 119.070 -0.523 0.000 2.622 63 H HA 0.397 4.953 4.556 0.000 0.000 0.363 63 H C -2.235 172.741 175.328 -0.586 0.000 1.151 63 H CA -1.867 53.884 56.048 -0.495 0.000 1.184 63 H CB 1.341 30.909 29.762 -0.323 0.000 1.643 63 H HN 0.522 nan 8.280 nan 0.000 0.531 64 P HA 0.160 nan 4.420 nan 0.000 0.279 64 P C -0.744 176.322 177.300 -0.391 0.000 1.252 64 P CA -0.639 62.159 63.100 -0.502 0.000 0.811 64 P CB 1.406 32.685 31.700 -0.702 0.000 1.035 65 E N 1.232 121.381 120.200 -0.084 0.000 2.028 65 E HA 0.242 4.592 4.350 0.000 0.000 0.266 65 E C -0.894 175.907 176.600 0.336 0.000 0.962 65 E CA -0.456 56.011 56.400 0.111 0.000 0.784 65 E CB 0.304 30.095 29.700 0.151 0.000 1.114 65 E HN 0.371 nan 8.360 nan 0.000 0.414 66 W N 3.340 124.770 121.300 0.217 0.000 2.761 66 W HA 0.589 5.249 4.660 0.000 0.000 0.340 66 W C -1.577 175.142 176.519 0.332 0.000 1.072 66 W CA -2.273 55.243 57.345 0.285 0.000 1.215 66 W CB -0.167 29.428 29.460 0.224 0.000 1.420 66 W HN 0.250 nan 8.180 nan 0.000 0.519 67 F N 3.757 123.937 119.950 0.383 0.000 2.493 67 F HA 0.508 5.035 4.527 0.000 0.000 0.329 67 F C -0.966 174.932 175.800 0.164 0.000 1.126 67 F CA -0.731 57.393 58.000 0.208 0.000 0.937 67 F CB 1.381 40.473 39.000 0.154 0.000 1.146 67 F HN 0.489 nan 8.300 nan 0.000 0.442 68 N N 4.535 122.945 118.700 -0.483 0.000 2.314 68 N HA 0.627 5.367 4.740 0.000 0.000 0.294 68 N C -2.160 173.059 175.510 -0.485 0.000 1.029 68 N CA -0.498 52.337 53.050 -0.357 0.000 0.845 68 N CB 2.167 40.567 38.487 -0.145 0.000 1.321 68 N HN 0.354 nan 8.380 nan 0.000 0.481 69 V N 5.688 125.451 119.914 -0.251 0.000 2.439 69 V HA 0.327 4.447 4.120 0.000 0.000 0.277 69 V C -0.219 175.979 176.094 0.173 0.000 1.008 69 V CA -0.464 61.775 62.300 -0.102 0.000 0.846 69 V CB -0.321 31.446 31.823 -0.093 0.000 1.031 69 V HN 0.896 nan 8.190 nan 0.000 0.441 70 Y N 4.802 125.152 120.300 0.085 0.000 2.819 70 Y HA -0.450 4.100 4.550 0.000 0.000 0.471 70 Y C 1.749 177.838 175.900 0.316 0.000 1.148 70 Y CA 2.619 60.840 58.100 0.202 0.000 2.713 70 Y CB -0.720 37.794 38.460 0.091 0.000 1.168 70 Y HN 0.745 nan 8.280 nan 0.000 0.618 71 N N 1.884 120.587 118.700 0.005 0.000 2.236 71 N HA 0.122 4.862 4.740 0.000 0.000 0.196 71 N C -0.526 175.085 175.510 0.168 0.000 1.114 71 N CA 0.436 53.472 53.050 -0.024 0.000 0.859 71 N CB 0.217 38.660 38.487 -0.074 0.000 0.982 71 N HN 0.550 nan 8.380 nan 0.000 0.493 72 K N 0.517 121.004 120.400 0.145 0.000 2.138 72 K HA 0.534 4.854 4.320 0.000 0.000 0.263 72 K C -1.058 175.609 176.600 0.111 0.000 0.965 72 K CA -0.707 55.619 56.287 0.066 0.000 0.868 72 K CB 2.778 35.294 32.500 0.028 0.000 1.083 72 K HN -0.191 nan 8.250 nan 0.000 0.443 73 V N 3.188 123.204 119.914 0.171 0.000 2.462 73 V HA 0.095 4.216 4.120 0.000 0.000 0.288 73 V C -0.783 175.544 176.094 0.389 0.000 1.020 73 V CA -0.903 61.569 62.300 0.286 0.000 0.857 73 V CB 1.130 33.200 31.823 0.411 0.000 1.013 73 V HN 0.762 nan 8.190 nan 0.000 0.431 74 H N 6.139 125.406 119.070 0.327 0.000 2.552 74 H HA 0.600 5.156 4.556 0.000 0.000 0.311 74 H C -1.122 174.479 175.328 0.455 0.000 1.071 74 H CA -0.344 55.911 56.048 0.345 0.000 1.307 74 H CB 1.310 31.265 29.762 0.322 0.000 1.416 74 H HN 0.564 nan 8.280 nan 0.000 0.464 75 I N 4.541 125.261 120.570 0.250 0.000 2.433 75 I HA 0.161 4.332 4.170 0.000 0.000 0.292 75 I C -0.105 176.244 176.117 0.386 0.000 1.001 75 I CA -0.552 61.013 61.300 0.442 0.000 1.119 75 I CB 2.101 40.444 38.000 0.572 0.000 1.289 75 I HN 0.477 nan 8.210 nan 0.000 0.438 76 T N 7.005 121.817 114.554 0.431 0.000 2.812 76 T HA 0.620 4.970 4.350 0.000 0.000 0.282 76 T C -0.441 174.439 174.700 0.299 0.000 0.990 76 T CA -0.485 61.863 62.100 0.414 0.000 0.960 76 T CB 1.314 70.402 68.868 0.368 0.000 0.948 76 T HN 0.268 nan 8.240 nan 0.000 0.438 77 L N 2.427 123.829 121.223 0.298 0.000 2.346 77 L HA 0.877 5.218 4.340 0.000 0.000 0.276 77 L C 0.007 176.972 176.870 0.158 0.000 1.006 77 L CA -0.670 54.271 54.840 0.169 0.000 0.817 77 L CB 1.991 44.119 42.059 0.115 0.000 1.272 77 L HN 0.673 nan 8.230 nan 0.000 0.421 78 S N 0.654 116.442 115.700 0.148 0.000 2.580 78 S HA 0.399 4.870 4.470 0.000 0.000 0.281 78 S C -1.156 173.563 174.600 0.200 0.000 1.129 78 S CA -0.533 57.756 58.200 0.148 0.000 0.862 78 S CB 1.856 65.131 63.200 0.125 0.000 1.090 78 S HN 0.526 nan 8.310 nan 0.000 0.451 79 T N 4.180 118.838 114.554 0.174 0.000 2.733 79 T HA 0.298 4.648 4.350 0.000 0.000 0.294 79 T C 1.058 175.830 174.700 0.121 0.000 0.956 79 T CA -0.427 61.793 62.100 0.201 0.000 0.987 79 T CB 0.833 69.741 68.868 0.067 0.000 0.920 79 T HN 0.688 nan 8.240 nan 0.000 0.470 80 H N 3.344 122.465 119.070 0.086 0.000 2.321 80 H HA -0.093 4.463 4.556 0.000 0.000 0.300 80 H C 1.692 177.034 175.328 0.023 0.000 1.087 80 H CA 2.068 58.144 56.048 0.047 0.000 1.319 80 H CB 0.351 30.137 29.762 0.041 0.000 1.379 80 H HN 0.764 nan 8.280 nan 0.000 0.501 81 E N -0.321 119.937 120.200 0.096 0.000 2.136 81 E HA -0.237 4.114 4.350 0.000 0.000 0.208 81 E C 2.135 178.685 176.600 -0.082 0.000 1.035 81 E CA 1.971 58.381 56.400 0.018 0.000 0.838 81 E CB -0.087 29.617 29.700 0.008 0.000 0.748 81 E HN 0.642 nan 8.360 nan 0.000 0.459 82 C N -2.030 117.217 119.300 -0.088 0.000 3.000 82 C HA 0.789 5.249 4.460 0.000 0.000 0.286 82 C C 1.079 176.013 174.990 -0.093 0.000 1.343 82 C CA -0.464 58.496 59.018 -0.097 0.000 1.742 82 C CB -0.366 27.322 27.740 -0.087 0.000 2.200 82 C HN 0.345 nan 8.230 nan 0.000 0.621 83 A N -0.319 122.420 122.820 -0.135 0.000 2.791 83 A HA 0.312 4.632 4.320 0.000 0.000 0.292 83 A C 0.838 178.397 177.584 -0.041 0.000 1.487 83 A CA 1.466 53.435 52.037 -0.114 0.000 0.760 83 A CB -1.677 17.256 19.000 -0.111 0.000 1.031 83 A HN 2.404 nan 8.150 nan 0.000 0.503 84 G N -2.253 106.537 108.800 -0.015 0.000 2.340 84 G HA2 0.548 4.508 3.960 0.000 0.000 0.299 84 G HA3 0.548 4.508 3.960 0.000 0.000 0.299 84 G C -0.683 174.230 174.900 0.022 0.000 1.291 84 G CA -0.522 44.584 45.100 0.011 0.000 0.841 84 G HN 0.890 nan 8.290 nan 0.000 0.500 85 L N 1.339 122.575 121.223 0.021 0.000 2.426 85 L HA 0.538 4.878 4.340 0.000 0.000 0.271 85 L C 0.934 177.795 176.870 -0.014 0.000 1.169 85 L CA 0.023 54.869 54.840 0.009 0.000 0.836 85 L CB 1.135 43.197 42.059 0.005 0.000 1.112 85 L HN 0.814 nan 8.230 nan 0.000 0.465 86 S N 0.533 116.207 115.700 -0.043 0.000 2.671 86 S HA 0.304 4.774 4.470 0.000 0.000 0.277 86 S C 0.503 175.042 174.600 -0.102 0.000 1.165 86 S CA -0.874 57.288 58.200 -0.063 0.000 0.822 86 S CB 1.720 64.872 63.200 -0.080 0.000 1.150 86 S HN 0.578 nan 8.310 nan 0.000 0.479 87 E N 1.199 121.343 120.200 -0.093 0.000 2.108 87 E HA -0.234 4.116 4.350 0.000 0.000 0.203 87 E C 2.010 178.517 176.600 -0.154 0.000 1.022 87 E CA 1.736 58.074 56.400 -0.103 0.000 0.823 87 E CB -0.396 29.254 29.700 -0.083 0.000 0.744 87 E HN 0.617 nan 8.360 nan 0.000 0.456 88 R N 0.545 120.897 120.500 -0.247 0.000 2.113 88 R HA -0.189 4.151 4.340 0.000 0.000 0.244 88 R C 2.035 178.160 176.300 -0.291 0.000 1.142 88 R CA 1.796 57.649 56.100 -0.411 0.000 0.953 88 R CB -0.383 29.370 30.300 -0.911 0.000 0.860 88 R HN 0.240 nan 8.270 nan 0.000 0.438 89 D N 0.474 120.748 120.400 -0.210 0.000 2.117 89 D HA -0.129 4.511 4.640 0.000 0.000 0.197 89 D C 1.999 178.228 176.300 -0.118 0.000 0.987 89 D CA 1.024 55.013 54.000 -0.017 0.000 0.829 89 D CB -0.108 40.699 40.800 0.012 0.000 0.961 89 D HN 0.138 nan 8.370 nan 0.000 0.460 90 I N 1.485 121.972 120.570 -0.139 0.000 2.179 90 I HA -0.201 3.969 4.170 0.000 0.000 0.242 90 I C 2.203 178.245 176.117 -0.125 0.000 1.088 90 I CA 0.817 62.021 61.300 -0.161 0.000 1.357 90 I CB -1.241 36.688 38.000 -0.119 0.000 1.051 90 I HN 0.043 nan 8.210 nan 0.000 0.409 91 N N 1.382 120.027 118.700 -0.093 0.000 2.025 91 N HA -0.207 4.533 4.740 0.000 0.000 0.194 91 N C 1.971 177.472 175.510 -0.015 0.000 1.044 91 N CA 1.457 54.476 53.050 -0.053 0.000 0.851 91 N CB -0.264 38.180 38.487 -0.072 0.000 1.036 91 N HN 0.184 nan 8.380 nan 0.000 0.422 92 L N 1.427 122.636 121.223 -0.022 0.000 2.042 92 L HA -0.055 4.285 4.340 0.000 0.000 0.210 92 L C 2.325 179.222 176.870 0.044 0.000 1.076 92 L CA 1.936 56.780 54.840 0.007 0.000 0.749 92 L CB -1.089 40.979 42.059 0.015 0.000 0.893 92 L HN 0.216 nan 8.230 nan 0.000 0.432 93 A N -1.588 121.177 122.820 -0.092 0.000 1.902 93 A HA -0.202 4.118 4.320 0.000 0.000 0.217 93 A C 2.392 179.983 177.584 0.011 0.000 1.181 93 A CA 2.032 53.939 52.037 -0.216 0.000 0.623 93 A CB -0.972 17.548 19.000 -0.799 0.000 0.818 93 A HN 0.524 nan 8.150 nan 0.000 0.443 94 S N -1.169 114.527 115.700 -0.007 0.000 2.368 94 S HA -0.145 4.325 4.470 0.000 0.000 0.225 94 S C 1.667 176.347 174.600 0.133 0.000 1.030 94 S CA 1.513 59.749 58.200 0.061 0.000 0.999 94 S CB -0.509 62.708 63.200 0.028 0.000 0.844 94 S HN 0.634 nan 8.310 nan 0.000 0.459 95 F N 2.114 122.077 119.950 0.021 0.000 2.186 95 F HA -0.009 4.518 4.527 0.000 0.000 0.299 95 F C 1.811 177.654 175.800 0.072 0.000 1.090 95 F CA 0.962 58.978 58.000 0.027 0.000 1.307 95 F CB -0.326 38.664 39.000 -0.017 0.000 1.019 95 F HN 0.107 nan 8.300 nan 0.000 0.489 96 I N 0.155 120.932 120.570 0.344 0.000 2.286 96 I HA -0.250 3.920 4.170 0.000 0.000 0.248 96 I C 2.239 178.542 176.117 0.311 0.000 1.115 96 I CA 1.171 62.666 61.300 0.325 0.000 1.392 96 I CB -0.472 37.791 38.000 0.438 0.000 1.065 96 I HN 0.127 nan 8.210 nan 0.000 0.418 97 E N 0.545 120.942 120.200 0.328 0.000 2.106 97 E HA -0.220 4.130 4.350 0.000 0.000 0.192 97 E C 2.142 178.824 176.600 0.137 0.000 0.984 97 E CA 1.039 57.626 56.400 0.311 0.000 0.806 97 E CB -0.198 29.689 29.700 0.312 0.000 0.750 97 E HN 0.597 nan 8.360 nan 0.000 0.458 98 Q N 0.147 119.945 119.800 -0.004 0.000 2.084 98 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 98 Q C 2.303 178.230 176.000 -0.122 0.000 0.978 98 Q CA 1.340 57.072 55.803 -0.117 0.000 0.844 98 Q CB 0.093 28.655 28.738 -0.293 0.000 0.898 98 Q HN 0.110 nan 8.270 nan 0.000 0.426 99 V N 0.389 120.216 119.914 -0.146 0.000 2.346 99 V HA -0.130 3.991 4.120 0.000 0.000 0.244 99 V C 2.038 178.246 176.094 0.190 0.000 1.037 99 V CA 1.534 63.825 62.300 -0.016 0.000 1.029 99 V CB -0.744 31.075 31.823 -0.006 0.000 0.663 99 V HN 0.328 nan 8.190 nan 0.000 0.454 100 A N -0.603 122.393 122.820 0.294 0.000 2.248 100 A HA -0.016 4.304 4.320 0.000 0.000 0.210 100 A C 2.078 179.754 177.584 0.152 0.000 1.174 100 A CA 1.391 53.549 52.037 0.202 0.000 0.750 100 A CB -0.318 18.739 19.000 0.096 0.000 0.780 100 A HN 0.375 nan 8.150 nan 0.000 0.478 101 V N -0.381 119.606 119.914 0.120 0.000 3.212 101 V HA 0.016 4.137 4.120 0.000 0.000 0.244 101 V C 1.533 177.660 176.094 0.055 0.000 1.151 101 V CA 1.056 63.403 62.300 0.078 0.000 1.119 101 V CB 0.009 31.872 31.823 0.066 0.000 0.838 101 V HN 0.675 nan 8.190 nan 0.000 0.470 104 T N 0.000 114.587 114.554 0.055 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.123 62.100 0.038 0.000 1.349 104 T CB 0.000 68.881 68.868 0.022 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658