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 2gyc_1_T DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.440 176.300 0.233 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 F N 1.563 121.518 119.950 0.008 0.000 2.467 2 F HA 0.284 4.811 4.527 -0.000 0.000 0.362 2 F C 0.757 176.557 175.800 0.000 0.000 1.090 2 F CA -0.268 57.750 58.000 0.031 0.000 1.202 2 F CB 1.176 40.240 39.000 0.106 0.000 1.113 2 F HN 0.331 nan 8.300 nan 0.000 0.541 3 T N 5.783 120.436 114.554 0.165 0.000 2.753 3 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 3 T C -0.293 174.431 174.700 0.040 0.000 0.981 3 T CA -0.343 61.797 62.100 0.067 0.000 0.956 3 T CB 0.535 69.424 68.868 0.035 0.000 0.936 3 T HN 0.184 nan 8.240 nan 0.000 0.463 4 I N 3.681 124.267 120.570 0.026 0.000 2.569 4 I HA 0.382 4.552 4.170 -0.000 0.000 0.296 4 I C 0.170 176.277 176.117 -0.017 0.000 1.028 4 I CA -0.838 60.470 61.300 0.012 0.000 1.082 4 I CB 1.737 39.759 38.000 0.037 0.000 1.264 4 I HN 0.440 nan 8.210 nan 0.000 0.429 5 N N 3.508 122.199 118.700 -0.015 0.000 2.492 5 N HA 0.873 5.613 4.740 -0.000 0.000 0.289 5 N C -0.671 174.817 175.510 -0.036 0.000 1.133 5 N CA -0.448 52.587 53.050 -0.024 0.000 0.961 5 N CB 2.177 40.655 38.487 -0.016 0.000 1.186 5 N HN 0.776 nan 8.380 nan 0.000 0.493 6 A N 0.238 123.032 122.820 -0.044 0.000 2.511 6 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 6 A C -1.021 176.536 177.584 -0.046 0.000 1.098 6 A CA -0.526 51.477 52.037 -0.058 0.000 0.643 6 A CB 1.436 20.384 19.000 -0.087 0.000 1.302 6 A HN 0.498 nan 8.150 nan 0.000 0.446 7 E N -1.279 118.892 120.200 -0.047 0.000 2.489 7 E HA 0.689 5.039 4.350 -0.000 0.000 0.201 7 E C -1.085 175.497 176.600 -0.030 0.000 0.752 7 E CA -0.399 55.981 56.400 -0.032 0.000 0.948 7 E CB 1.086 30.771 29.700 -0.024 0.000 1.871 7 E HN 0.580 nan 8.360 nan 0.000 0.383 8 V N 1.714 121.617 119.914 -0.019 0.000 2.735 8 V HA 0.370 4.490 4.120 -0.000 0.000 0.310 8 V C -0.189 175.902 176.094 -0.005 0.000 1.061 8 V CA -0.899 61.395 62.300 -0.010 0.000 0.913 8 V CB 1.846 33.666 31.823 -0.005 0.000 1.005 8 V HN 0.350 nan 8.190 nan 0.000 0.428 9 R N 3.266 123.767 120.500 0.003 0.000 2.351 9 R HA 0.235 4.575 4.340 -0.000 0.000 0.321 9 R C 0.646 176.951 176.300 0.008 0.000 1.182 9 R CA 0.042 56.147 56.100 0.008 0.000 1.011 9 R CB 0.248 30.559 30.300 0.019 0.000 1.048 9 R HN 0.701 nan 8.270 nan 0.000 0.490 10 K N 1.467 121.870 120.400 0.005 0.000 2.078 10 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 10 K C 0.149 176.753 176.600 0.006 0.000 1.043 10 K CA 0.757 57.047 56.287 0.005 0.000 0.960 10 K CB 0.344 32.846 32.500 0.003 0.000 0.761 10 K HN 0.417 nan 8.250 nan 0.000 0.448 11 E N 2.813 123.017 120.200 0.005 0.000 2.028 11 E HA 0.046 4.396 4.350 -0.000 0.000 0.275 11 E C -0.981 175.623 176.600 0.006 0.000 1.171 11 E CA -0.146 56.258 56.400 0.006 0.000 1.186 11 E CB 0.362 30.065 29.700 0.006 0.000 1.256 11 E HN 0.199 nan 8.360 nan 0.000 0.474 12 Q N 1.300 121.104 119.800 0.006 0.000 2.276 12 Q HA 0.259 4.599 4.340 -0.000 0.000 0.267 12 Q C 0.228 176.229 176.000 0.001 0.000 1.135 12 Q CA -0.107 55.698 55.803 0.003 0.000 0.910 12 Q CB 0.755 29.495 28.738 0.003 0.000 1.271 12 Q HN 0.487 nan 8.270 nan 0.000 0.417 13 G N 1.279 110.080 108.800 0.002 0.000 2.489 13 G HA2 0.089 4.049 3.960 -0.000 0.000 0.291 13 G HA3 0.089 4.049 3.960 -0.000 0.000 0.291 13 G C -0.437 174.469 174.900 0.009 0.000 1.487 13 G CA -0.718 44.385 45.100 0.004 0.000 0.795 13 G HN 0.475 nan 8.290 nan 0.000 0.513 14 K N -0.448 119.960 120.400 0.014 0.000 2.097 14 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 14 K C 2.322 178.939 176.600 0.029 0.000 1.050 14 K CA 2.003 58.306 56.287 0.026 0.000 0.938 14 K CB -0.500 32.020 32.500 0.033 0.000 0.718 14 K HN 0.556 nan 8.250 nan 0.000 0.442 15 G N 0.472 109.286 108.800 0.023 0.000 2.421 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 15 G C 1.552 176.462 174.900 0.017 0.000 1.171 15 G CA 0.843 45.956 45.100 0.021 0.000 0.775 15 G HN 0.416 nan 8.290 nan 0.000 0.543 16 A N 0.329 123.158 122.820 0.014 0.000 2.015 16 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 16 A C 2.582 180.174 177.584 0.014 0.000 1.163 16 A CA 2.111 54.155 52.037 0.012 0.000 0.646 16 A CB -0.580 18.426 19.000 0.010 0.000 0.806 16 A HN 0.411 nan 8.150 nan 0.000 0.448 17 S N -0.436 115.275 115.700 0.018 0.000 2.368 17 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 17 S C 2.140 176.747 174.600 0.012 0.000 1.029 17 S CA 1.217 59.430 58.200 0.023 0.000 0.988 17 S CB -0.312 62.906 63.200 0.031 0.000 0.838 17 S HN 0.636 nan 8.310 nan 0.000 0.462 18 R N 0.360 120.868 120.500 0.012 0.000 2.148 18 R HA 0.105 4.445 4.340 -0.000 0.000 0.227 18 R C 2.527 178.825 176.300 -0.004 0.000 1.103 18 R CA 1.011 57.113 56.100 0.003 0.000 0.983 18 R CB -0.192 30.126 30.300 0.029 0.000 0.874 18 R HN 0.389 nan 8.270 nan 0.000 0.451 19 R N 0.343 120.845 120.500 0.004 0.000 2.189 19 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 19 R C 2.036 178.336 176.300 -0.000 0.000 1.074 19 R CA 0.777 56.878 56.100 0.002 0.000 0.991 19 R CB -0.034 30.269 30.300 0.006 0.000 0.883 19 R HN 0.230 nan 8.270 nan 0.000 0.457 20 L N -0.303 120.921 121.223 0.001 0.000 2.168 20 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 20 L C 2.301 179.168 176.870 -0.005 0.000 1.078 20 L CA 0.853 55.698 54.840 0.008 0.000 0.780 20 L CB -0.273 41.798 42.059 0.020 0.000 0.939 20 L HN 0.038 nan 8.230 nan 0.000 0.451 21 R N 0.472 120.951 120.500 -0.036 0.000 2.152 21 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 21 R C 2.304 178.531 176.300 -0.121 0.000 1.117 21 R CA 1.207 57.233 56.100 -0.124 0.000 0.981 21 R CB -0.414 29.779 30.300 -0.179 0.000 0.870 21 R HN 0.325 nan 8.270 nan 0.000 0.451 22 A N 0.900 123.685 122.820 -0.058 0.000 2.014 22 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 22 A C 1.940 179.514 177.584 -0.017 0.000 1.163 22 A CA 1.295 53.311 52.037 -0.035 0.000 0.652 22 A CB -0.045 18.946 19.000 -0.015 0.000 0.808 22 A HN 0.328 nan 8.150 nan 0.000 0.449 23 A N -0.746 122.069 122.820 -0.008 0.000 2.460 23 A HA 0.375 4.695 4.320 -0.000 0.000 0.258 23 A C 0.412 178.015 177.584 0.032 0.000 1.300 23 A CA 0.109 52.153 52.037 0.011 0.000 0.913 23 A CB -0.828 18.180 19.000 0.014 0.000 1.031 23 A HN 0.604 nan 8.150 nan 0.000 0.512 24 N N -0.229 118.483 118.700 0.021 0.000 2.753 24 N HA -0.123 4.617 4.740 -0.000 0.000 0.252 24 N C -1.183 174.434 175.510 0.178 0.000 1.071 24 N CA 0.713 53.817 53.050 0.091 0.000 0.690 24 N CB -0.834 37.734 38.487 0.136 0.000 0.906 24 N HN 0.575 nan 8.380 nan 0.000 0.552 25 K N 0.740 121.224 120.400 0.140 0.000 2.542 25 K HA 0.563 4.883 4.320 -0.000 0.000 0.259 25 K C -1.123 175.633 176.600 0.261 0.000 0.932 25 K CA -0.697 55.715 56.287 0.208 0.000 0.820 25 K CB 1.598 34.145 32.500 0.078 0.000 1.345 25 K HN 0.151 nan 8.250 nan 0.000 0.432 26 F N -0.131 119.859 119.950 0.067 0.000 2.599 26 F HA 0.675 5.202 4.527 0.000 0.000 0.311 26 F C -2.932 172.936 175.800 0.113 0.000 1.076 26 F CA -2.983 55.062 58.000 0.074 0.000 0.937 26 F CB 0.864 39.932 39.000 0.114 0.000 1.282 26 F HN 0.247 nan 8.300 nan 0.000 0.460 27 P HA 0.584 nan 4.420 nan 0.000 0.277 27 P C -1.347 176.050 177.300 0.162 0.000 1.271 27 P CA -0.219 62.940 63.100 0.097 0.000 0.795 27 P CB 1.744 33.545 31.700 0.169 0.000 1.101 28 A N 0.564 123.485 122.820 0.167 0.000 2.599 28 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 28 A C -1.681 176.006 177.584 0.172 0.000 1.055 28 A CA -0.505 51.585 52.037 0.089 0.000 0.683 28 A CB 1.220 20.276 19.000 0.094 0.000 1.278 28 A HN 0.508 nan 8.150 nan 0.000 0.412 29 I N 1.884 122.515 120.570 0.102 0.000 2.465 29 I HA 0.698 4.868 4.170 -0.000 0.000 0.291 29 I C -1.750 174.399 176.117 0.053 0.000 1.014 29 I CA -1.025 60.359 61.300 0.140 0.000 1.093 29 I CB 1.349 39.492 38.000 0.239 0.000 1.267 29 I HN 0.533 nan 8.210 nan 0.000 0.431 30 I N 9.192 129.792 120.570 0.050 0.000 2.465 30 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 30 I C -0.873 175.237 176.117 -0.012 0.000 1.014 30 I CA -0.386 60.882 61.300 -0.055 0.000 1.093 30 I CB 1.658 39.650 38.000 -0.014 0.000 1.267 30 I HN 0.393 nan 8.210 nan 0.000 0.431 31 Y N 2.483 122.826 120.300 0.072 0.000 2.576 31 Y HA 0.942 5.492 4.550 -0.000 0.000 0.346 31 Y C 0.002 175.924 175.900 0.035 0.000 1.018 31 Y CA -2.521 55.606 58.100 0.046 0.000 1.050 31 Y CB 1.918 40.403 38.460 0.041 0.000 1.280 31 Y HN 0.606 nan 8.280 nan 0.000 0.474 32 G N 0.708 109.673 108.800 0.275 0.000 3.743 32 G HA2 0.544 4.504 3.960 -0.000 0.000 0.289 32 G HA3 0.544 4.504 3.960 -0.000 0.000 0.289 32 G C 0.285 175.254 174.900 0.114 0.000 2.097 32 G CA 0.178 45.385 45.100 0.178 0.000 0.624 32 G HN 1.544 nan 8.290 nan 0.000 0.402 33 G N 3.191 112.053 108.800 0.104 0.000 2.665 33 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.326 33 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.326 33 G C 1.801 176.725 174.900 0.041 0.000 1.231 33 G CA 1.315 46.446 45.100 0.050 0.000 0.992 33 G HN 1.386 nan 8.290 nan 0.000 0.549 34 K N 1.916 122.335 120.400 0.031 0.000 2.209 34 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 34 K C 0.684 177.302 176.600 0.031 0.000 1.048 34 K CA 1.642 57.943 56.287 0.025 0.000 0.940 34 K CB -0.353 32.158 32.500 0.018 0.000 0.729 34 K HN 0.548 nan 8.250 nan 0.000 0.451 35 E N 1.707 121.931 120.200 0.040 0.000 2.376 35 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 35 E C -0.407 176.227 176.600 0.055 0.000 1.009 35 E CA 0.047 56.472 56.400 0.042 0.000 0.902 35 E CB 0.792 30.519 29.700 0.044 0.000 0.972 35 E HN 0.333 nan 8.360 nan 0.000 0.439 36 A N 5.701 128.547 122.820 0.044 0.000 2.488 36 A HA 0.300 4.620 4.320 -0.000 0.000 0.249 36 A C -1.933 175.691 177.584 0.066 0.000 1.083 36 A CA -1.072 50.995 52.037 0.049 0.000 0.768 36 A CB -0.377 18.644 19.000 0.035 0.000 1.017 36 A HN 0.326 nan 8.150 nan 0.000 0.496 37 P HA 0.265 nan 4.420 nan 0.000 0.266 37 P C -0.823 176.526 177.300 0.082 0.000 1.193 37 P CA 0.119 63.290 63.100 0.118 0.000 0.770 37 P CB 0.355 32.139 31.700 0.139 0.000 0.836 38 L N 1.929 123.199 121.223 0.079 0.000 2.455 38 L HA 0.708 5.048 4.340 -0.000 0.000 0.264 38 L C -1.274 175.635 176.870 0.065 0.000 0.968 38 L CA -0.857 54.016 54.840 0.056 0.000 0.827 38 L CB 1.825 43.903 42.059 0.031 0.000 1.317 38 L HN 0.404 nan 8.230 nan 0.000 0.407 39 A N 6.215 129.071 122.820 0.060 0.000 2.260 39 A HA 0.786 5.106 4.320 -0.000 0.000 0.314 39 A C -0.394 177.213 177.584 0.039 0.000 1.257 39 A CA -0.475 51.605 52.037 0.072 0.000 0.871 39 A CB 0.133 19.178 19.000 0.074 0.000 1.166 39 A HN 0.842 nan 8.150 nan 0.000 0.522 40 I N -1.361 119.226 120.570 0.029 0.000 3.264 40 I HA 0.719 4.889 4.170 -0.000 0.000 0.309 40 I C -0.631 175.454 176.117 -0.053 0.000 1.099 40 I CA -1.032 60.258 61.300 -0.016 0.000 0.989 40 I CB 2.159 40.137 38.000 -0.037 0.000 1.250 40 I HN 0.532 nan 8.210 nan 0.000 0.478 41 E N 2.745 122.891 120.200 -0.089 0.000 2.149 41 E HA 0.508 4.858 4.350 -0.000 0.000 0.255 41 E C -1.153 175.320 176.600 -0.211 0.000 0.888 41 E CA -0.496 55.819 56.400 -0.142 0.000 0.742 41 E CB 1.957 31.613 29.700 -0.073 0.000 1.164 41 E HN 0.410 nan 8.360 nan 0.000 0.422 42 L N 1.420 122.376 121.223 -0.445 0.000 2.439 42 L HA 0.304 4.644 4.340 -0.000 0.000 0.259 42 L C 0.616 177.337 176.870 -0.248 0.000 1.129 42 L CA -0.738 53.848 54.840 -0.423 0.000 0.803 42 L CB 0.611 42.304 42.059 -0.610 0.000 1.161 42 L HN 0.491 nan 8.230 nan 0.000 0.462 43 D N -0.536 119.878 120.400 0.024 0.000 2.308 43 D HA -0.010 4.630 4.640 -0.000 0.000 0.251 43 D C 0.587 177.165 176.300 0.464 0.000 1.127 43 D CA 0.043 54.153 54.000 0.183 0.000 0.876 43 D CB 1.202 42.064 40.800 0.104 0.000 1.176 43 D HN 0.503 nan 8.370 nan 0.000 0.446 44 H N 3.921 123.208 119.070 0.361 0.000 2.276 44 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 44 H C 1.021 176.392 175.328 0.071 0.000 1.073 44 H CA 1.967 58.167 56.048 0.252 0.000 1.311 44 H CB 0.314 30.155 29.762 0.132 0.000 1.379 44 H HN 0.483 nan 8.280 nan 0.000 0.494 45 D N 0.652 121.086 120.400 0.057 0.000 2.127 45 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 45 D C 2.089 178.335 176.300 -0.090 0.000 1.000 45 D CA 1.534 55.502 54.000 -0.054 0.000 0.839 45 D CB -0.139 40.668 40.800 0.010 0.000 0.955 45 D HN 0.433 nan 8.370 nan 0.000 0.446 46 K N 0.547 120.931 120.400 -0.027 0.000 1.977 46 K HA -0.131 4.189 4.320 -0.000 0.000 0.218 46 K C 2.362 178.908 176.600 -0.090 0.000 1.051 46 K CA 1.077 57.333 56.287 -0.051 0.000 0.953 46 K CB -0.607 31.889 32.500 -0.005 0.000 0.727 46 K HN -0.034 nan 8.250 nan 0.000 0.445 47 V N 2.057 121.968 119.914 -0.006 0.000 2.317 47 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 47 V C 2.457 178.375 176.094 -0.294 0.000 1.065 47 V CA 2.133 64.397 62.300 -0.059 0.000 1.049 47 V CB -0.506 31.489 31.823 0.287 0.000 0.651 47 V HN 0.433 nan 8.190 nan 0.000 0.450 48 M N 0.390 119.796 119.600 -0.324 0.000 2.106 48 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 48 M C 2.023 178.155 176.300 -0.281 0.000 1.068 48 M CA 2.137 57.206 55.300 -0.385 0.000 1.100 48 M CB -0.324 31.974 32.600 -0.503 0.000 1.351 48 M HN 0.417 nan 8.290 nan 0.000 0.404 49 N N -0.146 118.414 118.700 -0.233 0.000 2.354 49 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 49 N C 1.572 176.968 175.510 -0.190 0.000 1.021 49 N CA 1.338 54.281 53.050 -0.178 0.000 0.887 49 N CB -0.181 38.217 38.487 -0.148 0.000 0.974 49 N HN 0.537 nan 8.380 nan 0.000 0.437 50 M N 0.537 119.976 119.600 -0.269 0.000 2.334 50 M HA -0.088 4.392 4.480 -0.000 0.000 0.266 50 M C 1.909 177.956 176.300 -0.422 0.000 1.082 50 M CA 0.945 56.101 55.300 -0.240 0.000 1.141 50 M CB -0.149 32.337 32.600 -0.191 0.000 1.380 50 M HN 0.000 nan 8.290 nan 0.000 0.440 51 Q N 0.949 120.257 119.800 -0.820 0.000 2.369 51 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 51 Q C 1.709 177.660 176.000 -0.082 0.000 0.963 51 Q CA 1.555 56.860 55.803 -0.830 0.000 0.894 51 Q CB -0.796 27.550 28.738 -0.654 0.000 0.965 51 Q HN 0.391 nan 8.270 nan 0.000 0.475 52 A N 1.083 123.853 122.820 -0.083 0.000 2.015 52 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 52 A C 0.669 178.310 177.584 0.095 0.000 1.163 52 A CA 0.567 52.611 52.037 0.013 0.000 0.646 52 A CB -0.200 18.782 19.000 -0.030 0.000 0.806 52 A HN 0.290 nan 8.150 nan 0.000 0.448 53 K N 0.410 120.900 120.400 0.149 0.000 2.310 53 K HA 0.457 4.777 4.320 -0.000 0.000 0.290 53 K C 1.172 177.949 176.600 0.295 0.000 1.077 53 K CA 0.131 56.551 56.287 0.220 0.000 0.922 53 K CB 1.102 33.790 32.500 0.315 0.000 1.057 53 K HN 0.240 nan 8.250 nan 0.000 0.479 54 A N 4.183 127.128 122.820 0.208 0.000 1.929 54 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 54 A C 1.894 179.629 177.584 0.252 0.000 1.211 54 A CA 2.122 54.276 52.037 0.195 0.000 0.657 54 A CB -0.455 18.596 19.000 0.086 0.000 0.827 54 A HN 0.916 nan 8.150 nan 0.000 0.462 55 E N -0.775 119.526 120.200 0.169 0.000 2.393 55 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 55 E C 1.632 178.258 176.600 0.043 0.000 1.025 55 E CA 1.331 57.776 56.400 0.074 0.000 0.856 55 E CB -0.790 28.909 29.700 -0.002 0.000 0.771 55 E HN 0.651 nan 8.360 nan 0.000 0.526 56 F N 1.656 121.628 119.950 0.036 0.000 2.161 56 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 56 F C 1.458 177.219 175.800 -0.064 0.000 1.089 56 F CA 1.343 59.312 58.000 -0.052 0.000 1.282 56 F CB -0.325 38.726 39.000 0.085 0.000 1.010 56 F HN -0.099 nan 8.300 nan 0.000 0.485 57 Y N -0.531 119.732 120.300 -0.061 0.000 2.546 57 Y HA 0.060 4.610 4.550 -0.000 0.000 0.287 57 Y C 2.471 178.292 175.900 -0.132 0.000 1.158 57 Y CA 0.582 58.605 58.100 -0.129 0.000 1.307 57 Y CB -0.779 37.687 38.460 0.010 0.000 1.036 57 Y HN 0.188 nan 8.280 nan 0.000 0.532 58 S N -1.968 113.738 115.700 0.010 0.000 2.505 58 S HA 0.150 4.620 4.470 -0.000 0.000 0.216 58 S C 0.380 174.914 174.600 -0.111 0.000 1.018 58 S CA -0.428 57.752 58.200 -0.034 0.000 0.911 58 S CB 0.083 63.278 63.200 -0.008 0.000 0.818 58 S HN 0.268 nan 8.310 nan 0.000 0.497 59 E N 0.900 120.977 120.200 -0.206 0.000 2.345 59 E HA 0.316 4.666 4.350 -0.000 0.000 0.259 59 E C -0.760 175.699 176.600 -0.236 0.000 1.117 59 E CA -0.431 55.818 56.400 -0.251 0.000 0.913 59 E CB 1.579 31.028 29.700 -0.418 0.000 1.057 59 E HN 0.079 nan 8.360 nan 0.000 0.432 60 V N 4.508 124.310 119.914 -0.186 0.000 2.224 60 V HA 0.130 4.250 4.120 -0.000 0.000 0.289 60 V C -0.274 175.718 176.094 -0.170 0.000 1.518 60 V CA -0.096 62.110 62.300 -0.157 0.000 1.533 60 V CB -1.166 30.595 31.823 -0.103 0.000 1.460 60 V HN 0.484 nan 8.190 nan 0.000 0.515 61 L N 3.606 124.686 121.223 -0.239 0.000 2.769 61 L HA -0.056 4.284 4.340 -0.000 0.000 0.293 61 L C 0.855 177.633 176.870 -0.155 0.000 1.224 61 L CA 0.885 55.602 54.840 -0.206 0.000 0.906 61 L CB -0.262 41.592 42.059 -0.342 0.000 1.193 61 L HN 0.427 nan 8.230 nan 0.000 0.488 62 T N 5.262 119.771 114.554 -0.075 0.000 3.281 62 T HA 0.425 4.775 4.350 -0.000 0.000 0.359 62 T C 0.358 175.017 174.700 -0.069 0.000 1.459 62 T CA -0.316 61.745 62.100 -0.065 0.000 1.114 62 T CB -0.396 68.457 68.868 -0.024 0.000 1.162 62 T HN 0.275 nan 8.240 nan 0.000 0.665 63 I N 2.690 123.185 120.570 -0.124 0.000 2.379 63 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 63 I C 0.163 176.227 176.117 -0.089 0.000 1.063 63 I CA -0.521 60.704 61.300 -0.125 0.000 1.351 63 I CB 0.865 38.736 38.000 -0.215 0.000 1.410 63 I HN 0.170 nan 8.210 nan 0.000 0.505 64 V N 8.076 127.953 119.914 -0.061 0.000 2.304 64 V HA 0.091 4.211 4.120 -0.000 0.000 0.262 64 V C 0.237 176.304 176.094 -0.045 0.000 1.061 64 V CA -0.480 61.792 62.300 -0.046 0.000 0.872 64 V CB 1.261 33.065 31.823 -0.031 0.000 1.077 64 V HN 0.512 nan 8.190 nan 0.000 0.480 65 V N 5.347 125.232 119.914 -0.048 0.000 2.408 65 V HA 0.299 4.419 4.120 -0.000 0.000 0.267 65 V C 0.894 176.970 176.094 -0.030 0.000 1.047 65 V CA 1.157 63.431 62.300 -0.043 0.000 0.937 65 V CB 0.350 32.146 31.823 -0.044 0.000 0.999 65 V HN 1.088 nan 8.190 nan 0.000 0.472 66 D N 4.642 125.027 120.400 -0.026 0.000 4.137 66 D HA -0.196 4.444 4.640 -0.000 0.000 0.214 66 D C 1.101 177.391 176.300 -0.017 0.000 1.236 66 D CA 2.533 56.521 54.000 -0.019 0.000 2.360 66 D CB -1.483 39.307 40.800 -0.016 0.000 1.205 66 D HN 1.069 nan 8.370 nan 0.000 0.406 67 G N -0.528 108.262 108.800 -0.018 0.000 4.818 67 G HA2 0.460 4.420 3.960 -0.000 0.000 0.253 67 G HA3 0.460 4.420 3.960 -0.000 0.000 0.253 67 G C -0.895 173.995 174.900 -0.017 0.000 0.986 67 G CA 0.408 45.499 45.100 -0.015 0.000 0.785 67 G HN 0.613 nan 8.290 nan 0.000 0.325 68 K N 0.325 120.712 120.400 -0.021 0.000 2.562 68 K HA 0.547 4.867 4.320 -0.000 0.000 0.267 68 K C -0.359 176.222 176.600 -0.032 0.000 0.938 68 K CA -1.006 55.267 56.287 -0.023 0.000 0.840 68 K CB 1.194 33.682 32.500 -0.020 0.000 1.390 68 K HN 0.174 nan 8.250 nan 0.000 0.428 69 E N 2.043 122.223 120.200 -0.034 0.000 2.351 69 E HA 0.392 4.742 4.350 -0.000 0.000 0.255 69 E C -0.172 176.397 176.600 -0.052 0.000 1.188 69 E CA -0.718 55.654 56.400 -0.046 0.000 0.940 69 E CB 0.879 30.554 29.700 -0.041 0.000 1.094 69 E HN 0.619 nan 8.360 nan 0.000 0.474 70 I N -0.938 119.590 120.570 -0.071 0.000 4.738 70 I HA 0.059 4.229 4.170 -0.000 0.000 0.315 70 I C -0.508 175.559 176.117 -0.084 0.000 1.214 70 I CA -0.538 60.718 61.300 -0.073 0.000 1.337 70 I CB 0.354 38.301 38.000 -0.088 0.000 1.433 70 I HN 0.509 nan 8.210 nan 0.000 0.472 71 K N 2.514 122.849 120.400 -0.108 0.000 6.568 71 K HA -0.078 4.242 4.320 -0.000 0.000 0.743 71 K C -0.779 175.741 176.600 -0.133 0.000 1.943 71 K CA 0.320 56.538 56.287 -0.114 0.000 1.677 71 K CB -0.841 31.613 32.500 -0.077 0.000 1.940 71 K HN 0.303 nan 8.250 nan 0.000 0.318 72 V N -1.314 118.484 119.914 -0.194 0.000 3.202 72 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 72 V C -0.815 175.150 176.094 -0.215 0.000 1.283 72 V CA -1.197 60.989 62.300 -0.190 0.000 1.065 72 V CB 2.420 34.108 31.823 -0.226 0.000 1.079 72 V HN 0.514 nan 8.190 nan 0.000 0.448 73 K N 0.862 121.186 120.400 -0.127 0.000 2.318 73 K HA 0.848 5.168 4.320 -0.000 0.000 0.249 73 K C -0.379 176.239 176.600 0.030 0.000 0.942 73 K CA -0.344 55.871 56.287 -0.120 0.000 0.808 73 K CB 2.352 34.806 32.500 -0.076 0.000 1.189 73 K HN 1.179 nan 8.250 nan 0.000 0.428 74 A N 1.788 124.559 122.820 -0.082 0.000 2.407 74 A HA 0.102 4.422 4.320 -0.000 0.000 0.248 74 A C 0.288 177.873 177.584 0.002 0.000 1.082 74 A CA 0.075 52.071 52.037 -0.068 0.000 0.785 74 A CB 0.482 19.125 19.000 -0.595 0.000 1.020 74 A HN 0.717 nan 8.150 nan 0.000 0.489 75 Q N 0.307 120.075 119.800 -0.053 0.000 2.563 75 Q HA 0.200 4.540 4.340 -0.000 0.000 0.186 75 Q C -0.329 175.740 176.000 0.115 0.000 0.805 75 Q CA 0.400 56.235 55.803 0.053 0.000 0.828 75 Q CB 0.185 28.937 28.738 0.024 0.000 1.157 75 Q HN 0.878 nan 8.270 nan 0.000 0.619 76 D N -0.139 120.273 120.400 0.021 0.000 2.601 76 D HA 0.461 5.101 4.640 -0.000 0.000 0.230 76 D C -1.310 174.993 176.300 0.006 0.000 1.106 76 D CA -0.574 53.465 54.000 0.064 0.000 0.873 76 D CB 2.685 43.513 40.800 0.046 0.000 1.515 76 D HN -0.128 nan 8.370 nan 0.000 0.468 77 V N 2.737 122.693 119.914 0.071 0.000 2.443 77 V HA 0.238 4.358 4.120 -0.000 0.000 0.293 77 V C -0.683 175.437 176.094 0.043 0.000 1.021 77 V CA -0.769 61.554 62.300 0.039 0.000 0.848 77 V CB 1.486 33.371 31.823 0.104 0.000 0.998 77 V HN 0.434 nan 8.190 nan 0.000 0.424 78 Q N 4.323 124.149 119.800 0.045 0.000 2.314 78 Q HA 0.468 4.808 4.340 -0.000 0.000 0.257 78 Q C 0.006 176.040 176.000 0.057 0.000 0.975 78 Q CA 0.112 55.955 55.803 0.066 0.000 0.933 78 Q CB 0.853 29.661 28.738 0.117 0.000 1.195 78 Q HN 0.574 nan 8.270 nan 0.000 0.426 79 R N 0.975 121.496 120.500 0.034 0.000 2.543 79 R HA 0.370 4.710 4.340 -0.000 0.000 0.268 79 R C -0.402 175.921 176.300 0.037 0.000 1.067 79 R CA -0.888 55.229 56.100 0.028 0.000 1.142 79 R CB 0.575 30.880 30.300 0.009 0.000 1.110 79 R HN 0.564 nan 8.270 nan 0.000 0.549 80 H N 2.098 121.113 119.070 -0.092 0.000 2.511 80 H HA 0.158 4.714 4.556 0.000 0.000 0.346 80 H C -1.543 173.659 175.328 -0.210 0.000 1.128 80 H CA -1.559 54.383 56.048 -0.177 0.000 1.342 80 H CB 1.091 30.719 29.762 -0.224 0.000 1.470 80 H HN 0.363 nan 8.280 nan 0.000 0.546 81 P HA -0.168 nan 4.420 nan 0.000 0.197 81 P C 0.968 178.098 177.300 -0.284 0.000 1.043 81 P CA 1.205 64.055 63.100 -0.417 0.000 0.815 81 P CB -0.209 31.231 31.700 -0.433 0.000 0.666 82 Y N 1.255 121.497 120.300 -0.095 0.000 2.219 82 Y HA -0.147 4.403 4.550 -0.000 0.000 0.283 82 Y C 0.972 176.902 175.900 0.050 0.000 1.191 82 Y CA 0.643 58.738 58.100 -0.008 0.000 1.199 82 Y CB -1.709 36.752 38.460 0.001 0.000 0.972 82 Y HN 0.101 nan 8.280 nan 0.000 0.527 83 K N 0.441 120.936 120.400 0.159 0.000 2.559 83 K HA 0.450 4.770 4.320 -0.000 0.000 0.249 83 K C -3.271 173.394 176.600 0.108 0.000 0.958 83 K CA -2.163 54.255 56.287 0.219 0.000 0.901 83 K CB 1.905 34.614 32.500 0.349 0.000 1.124 83 K HN -0.190 nan 8.250 nan 0.000 0.437 84 P HA -0.059 nan 4.420 nan 0.000 0.250 84 P C -1.238 176.099 177.300 0.061 0.000 1.198 84 P CA 0.565 63.694 63.100 0.048 0.000 1.118 84 P CB 0.041 31.761 31.700 0.033 0.000 1.208 85 K N 1.514 121.958 120.400 0.073 0.000 2.507 85 K HA 0.466 4.786 4.320 -0.000 0.000 0.284 85 K C -0.672 175.968 176.600 0.067 0.000 1.038 85 K CA -1.097 55.255 56.287 0.109 0.000 0.903 85 K CB 1.421 33.958 32.500 0.063 0.000 1.531 85 K HN 0.088 nan 8.250 nan 0.000 0.430 86 L N 2.237 123.528 121.223 0.113 0.000 2.319 86 L HA 0.206 4.546 4.340 -0.000 0.000 0.280 86 L C 1.310 178.133 176.870 -0.078 0.000 1.099 86 L CA 0.198 54.952 54.840 -0.143 0.000 0.828 86 L CB 1.039 42.702 42.059 -0.661 0.000 1.150 86 L HN 0.732 nan 8.230 nan 0.000 0.442 87 Q N 2.007 121.831 119.800 0.039 0.000 2.387 87 Q HA 0.051 4.391 4.340 -0.000 0.000 0.208 87 Q C -0.402 175.776 176.000 0.297 0.000 0.935 87 Q CA 0.346 56.236 55.803 0.146 0.000 0.891 87 Q CB 0.741 29.595 28.738 0.192 0.000 1.007 87 Q HN 0.701 nan 8.270 nan 0.000 0.548 88 H N -1.011 118.147 119.070 0.147 0.000 3.123 88 H HA 0.440 4.996 4.556 -0.000 0.000 0.346 88 H C -1.989 173.407 175.328 0.113 0.000 1.138 88 H CA -0.647 55.509 56.048 0.181 0.000 1.273 88 H CB 0.961 30.789 29.762 0.110 0.000 1.926 88 H HN 0.121 nan 8.280 nan 0.000 0.524 89 I N 3.448 123.775 120.570 -0.405 0.000 2.608 89 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 89 I C -0.603 175.012 176.117 -0.837 0.000 1.049 89 I CA -0.436 60.572 61.300 -0.486 0.000 1.063 89 I CB 1.995 39.804 38.000 -0.317 0.000 1.248 89 I HN 0.598 nan 8.210 nan 0.000 0.424 90 D N 4.409 124.383 120.400 -0.711 0.000 2.181 90 D HA 0.687 5.327 4.640 -0.000 0.000 0.248 90 D C -1.081 174.701 176.300 -0.864 0.000 1.020 90 D CA 0.151 53.807 54.000 -0.575 0.000 0.891 90 D CB 1.190 41.888 40.800 -0.171 0.000 1.187 90 D HN 0.085 nan 8.370 nan 0.000 0.443 91 F N 0.170 119.888 119.950 -0.386 0.000 2.613 91 F HA 0.609 5.136 4.527 0.000 0.000 0.314 91 F C -0.601 174.748 175.800 -0.752 0.000 1.075 91 F CA -1.170 56.574 58.000 -0.427 0.000 0.945 91 F CB 1.703 40.523 39.000 -0.300 0.000 1.310 91 F HN 0.057 nan 8.300 nan 0.000 0.467 92 V N 2.816 122.592 119.914 -0.230 0.000 2.623 92 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 92 V C -0.605 175.445 176.094 -0.074 0.000 1.054 92 V CA -0.817 61.348 62.300 -0.225 0.000 0.882 92 V CB 1.680 33.511 31.823 0.014 0.000 1.002 92 V HN 0.707 nan 8.190 nan 0.000 0.424 93 R N 4.097 124.572 120.500 -0.041 0.000 2.585 93 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 93 R C 0.121 176.409 176.300 -0.019 0.000 1.018 93 R CA 0.814 56.895 56.100 -0.033 0.000 1.072 93 R CB 0.781 31.078 30.300 -0.006 0.000 0.953 93 R HN 0.925 nan 8.270 nan 0.000 0.419 94 A N 0.000 122.795 122.820 -0.041 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 94 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486