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 3ft1_1_D DATA FIRST_RESID 1 DATA SEQUENCE AVQVTFTVQK GSDPKKLVLD IKYTRPGDSL AEVELRQHGS EEWEPLTKKG DATA SEQUENCE NVWEVKSSKP LVGPFNFRFM SKGGMRNVFD EVIPTAFSIG KTYKPEEQE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.517 177.584 -0.112 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 2 V N 1.735 121.575 119.914 -0.122 0.000 2.350 2 V HA 0.480 4.600 4.120 -0.000 0.000 0.276 2 V C -0.225 175.745 176.094 -0.206 0.000 1.028 2 V CA -0.057 62.100 62.300 -0.238 0.000 0.860 2 V CB 1.008 32.720 31.823 -0.185 0.000 0.990 2 V HN 0.771 nan 8.190 nan 0.000 0.453 3 Q N 3.786 123.383 119.800 -0.339 0.000 2.331 3 Q HA 0.756 5.096 4.340 -0.000 0.000 0.267 3 Q C -0.894 174.840 176.000 -0.443 0.000 1.006 3 Q CA -0.665 54.967 55.803 -0.285 0.000 0.818 3 Q CB 2.800 31.416 28.738 -0.203 0.000 1.276 3 Q HN 0.721 nan 8.270 nan 0.000 0.450 4 V N -1.147 118.471 119.914 -0.493 0.000 2.876 4 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 4 V C -0.493 175.303 176.094 -0.496 0.000 1.085 4 V CA -0.672 61.246 62.300 -0.638 0.000 0.945 4 V CB 1.946 33.114 31.823 -1.092 0.000 1.017 4 V HN 0.857 nan 8.190 nan 0.000 0.428 5 T N 0.203 114.470 114.554 -0.478 0.000 2.906 5 T HA 0.825 5.175 4.350 -0.000 0.000 0.295 5 T C -1.148 173.281 174.700 -0.452 0.000 1.061 5 T CA -0.438 61.479 62.100 -0.306 0.000 1.000 5 T CB 1.766 70.548 68.868 -0.142 0.000 1.103 5 T HN 0.637 nan 8.240 nan 0.000 0.486 6 F N 0.717 120.625 119.950 -0.069 0.000 2.477 6 F HA 0.539 5.066 4.527 -0.000 0.000 0.335 6 F C 0.388 176.217 175.800 0.049 0.000 1.130 6 F CA -0.772 57.194 58.000 -0.057 0.000 0.948 6 F CB 2.529 41.449 39.000 -0.132 0.000 1.154 6 F HN 0.569 nan 8.300 nan 0.000 0.439 7 T N 3.264 117.927 114.554 0.181 0.000 2.770 7 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 7 T C -0.282 174.512 174.700 0.156 0.000 0.988 7 T CA -0.591 61.600 62.100 0.152 0.000 0.957 7 T CB 1.391 70.306 68.868 0.078 0.000 0.930 7 T HN 0.211 nan 8.240 nan 0.000 0.443 8 V N 5.353 125.385 119.914 0.197 0.000 2.470 8 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 8 V C 0.385 176.559 176.094 0.132 0.000 1.040 8 V CA -0.330 62.060 62.300 0.150 0.000 1.008 8 V CB 0.611 32.574 31.823 0.233 0.000 0.990 8 V HN 0.737 nan 8.190 nan 0.000 0.477 9 Q N 3.303 123.162 119.800 0.099 0.000 2.214 9 Q HA 0.358 4.698 4.340 -0.000 0.000 0.251 9 Q C -0.032 176.027 176.000 0.098 0.000 0.936 9 Q CA -0.746 55.110 55.803 0.088 0.000 0.894 9 Q CB 1.542 30.322 28.738 0.070 0.000 1.252 9 Q HN 0.635 nan 8.270 nan 0.000 0.448 10 K N -0.297 120.153 120.400 0.085 0.000 2.485 10 K HA 0.131 4.451 4.320 -0.000 0.000 0.277 10 K C 0.720 177.364 176.600 0.073 0.000 0.990 10 K CA 1.302 57.638 56.287 0.082 0.000 0.994 10 K CB -0.026 32.511 32.500 0.062 0.000 0.906 10 K HN 0.819 nan 8.250 nan 0.000 0.488 11 G N 1.675 110.522 108.800 0.079 0.000 2.307 11 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.210 11 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.210 11 G C -0.183 174.772 174.900 0.092 0.000 1.005 11 G CA 0.009 45.151 45.100 0.070 0.000 0.634 11 G HN 0.631 nan 8.290 nan 0.000 0.496 12 S N 2.031 117.807 115.700 0.126 0.000 2.572 12 S HA 0.520 4.990 4.470 -0.000 0.000 0.279 12 S C 0.130 174.873 174.600 0.239 0.000 1.341 12 S CA 0.884 59.197 58.200 0.190 0.000 1.043 12 S CB 1.269 64.616 63.200 0.246 0.000 0.887 12 S HN 1.007 nan 8.310 nan 0.000 0.516 13 D N 0.822 121.382 120.400 0.268 0.000 2.768 13 D HA 0.349 4.989 4.640 -0.000 0.000 0.327 13 D C -2.814 173.624 176.300 0.230 0.000 1.302 13 D CA -1.240 52.875 54.000 0.191 0.000 0.897 13 D CB -0.113 40.747 40.800 0.100 0.000 1.420 13 D HN 0.090 nan 8.370 nan 0.000 0.494 14 P HA -0.023 nan 4.420 nan 0.000 0.221 14 P C 0.372 177.768 177.300 0.160 0.000 1.145 14 P CA 1.350 64.519 63.100 0.116 0.000 0.795 14 P CB 0.142 31.864 31.700 0.037 0.000 0.775 15 K N -1.422 119.049 120.400 0.119 0.000 2.358 15 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 15 K C 0.449 177.090 176.600 0.069 0.000 1.030 15 K CA 0.012 56.351 56.287 0.085 0.000 1.097 15 K CB 0.562 33.096 32.500 0.057 0.000 0.862 15 K HN -0.011 nan 8.250 nan 0.000 0.534 16 K N 1.341 121.799 120.400 0.096 0.000 2.588 16 K HA 0.290 4.610 4.320 -0.000 0.000 0.250 16 K C -1.690 174.929 176.600 0.033 0.000 0.972 16 K CA -0.404 55.914 56.287 0.051 0.000 0.821 16 K CB 1.169 33.704 32.500 0.057 0.000 1.249 16 K HN -0.070 nan 8.250 nan 0.000 0.442 17 L N 4.673 125.851 121.223 -0.076 0.000 2.280 17 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 17 L C -0.773 176.062 176.870 -0.058 0.000 1.023 17 L CA -1.129 53.605 54.840 -0.177 0.000 0.819 17 L CB 1.782 43.635 42.059 -0.343 0.000 1.212 17 L HN 0.336 nan 8.230 nan 0.000 0.420 18 V N 5.801 125.700 119.914 -0.025 0.000 2.357 18 V HA 0.455 4.575 4.120 -0.000 0.000 0.284 18 V C -0.060 176.062 176.094 0.045 0.000 1.018 18 V CA -0.392 61.928 62.300 0.034 0.000 0.841 18 V CB 1.624 33.475 31.823 0.047 0.000 0.991 18 V HN 0.521 nan 8.190 nan 0.000 0.437 19 L N 3.645 124.927 121.223 0.098 0.000 2.385 19 L HA 0.552 4.892 4.340 -0.000 0.000 0.273 19 L C -0.615 176.359 176.870 0.172 0.000 0.990 19 L CA -0.612 54.300 54.840 0.121 0.000 0.821 19 L CB 2.277 44.410 42.059 0.124 0.000 1.279 19 L HN 0.515 nan 8.230 nan 0.000 0.412 20 D N 4.421 124.899 120.400 0.130 0.000 2.365 20 D HA 0.347 4.987 4.640 -0.000 0.000 0.237 20 D C -0.544 175.803 176.300 0.077 0.000 1.190 20 D CA 0.051 54.125 54.000 0.124 0.000 0.867 20 D CB 0.565 41.412 40.800 0.078 0.000 1.050 20 D HN 0.260 nan 8.370 nan 0.000 0.491 21 I N 4.082 124.714 120.570 0.103 0.000 2.354 21 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 21 I C 0.418 176.507 176.117 -0.047 0.000 0.989 21 I CA -0.875 60.355 61.300 -0.117 0.000 1.188 21 I CB 1.280 39.100 38.000 -0.300 0.000 1.342 21 I HN -0.029 nan 8.210 nan 0.000 0.457 22 K N 6.637 126.947 120.400 -0.151 0.000 2.235 22 K HA 0.377 4.697 4.320 -0.000 0.000 0.266 22 K C -1.347 175.182 176.600 -0.119 0.000 0.980 22 K CA -0.678 55.562 56.287 -0.079 0.000 0.849 22 K CB 2.176 34.621 32.500 -0.091 0.000 1.098 22 K HN 0.489 nan 8.250 nan 0.000 0.445 23 Y N 1.020 121.224 120.300 -0.161 0.000 2.361 23 Y HA 0.313 4.863 4.550 -0.000 0.000 0.337 23 Y C -1.002 174.824 175.900 -0.124 0.000 0.965 23 Y CA -0.412 57.566 58.100 -0.203 0.000 1.091 23 Y CB 1.709 40.089 38.460 -0.134 0.000 1.182 23 Y HN 0.471 nan 8.280 nan 0.000 0.450 24 T N 6.954 121.209 114.554 -0.498 0.000 2.841 24 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 24 T C -1.116 173.311 174.700 -0.456 0.000 0.991 24 T CA -0.849 61.063 62.100 -0.313 0.000 0.966 24 T CB 1.408 70.168 68.868 -0.180 0.000 0.962 24 T HN 0.674 nan 8.240 nan 0.000 0.438 25 R N 3.083 123.446 120.500 -0.229 0.000 2.510 25 R HA 0.405 4.745 4.340 -0.000 0.000 0.294 25 R C -3.153 173.134 176.300 -0.021 0.000 1.056 25 R CA -1.968 54.049 56.100 -0.138 0.000 0.918 25 R CB 1.442 31.709 30.300 -0.056 0.000 1.187 25 R HN 0.331 nan 8.270 nan 0.000 0.437 26 P HA 0.051 nan 4.420 nan 0.000 0.262 26 P C 0.409 177.717 177.300 0.012 0.000 1.182 26 P CA 1.176 64.270 63.100 -0.009 0.000 0.761 26 P CB 0.824 32.514 31.700 -0.018 0.000 0.795 27 G N 1.151 109.963 108.800 0.021 0.000 2.162 27 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 27 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 27 G C 0.066 174.991 174.900 0.042 0.000 0.976 27 G CA 0.279 45.395 45.100 0.026 0.000 0.655 27 G HN 0.626 nan 8.290 nan 0.000 0.533 28 D N -0.650 119.789 120.400 0.065 0.000 2.592 28 D HA 0.778 5.418 4.640 -0.000 0.000 0.263 28 D C 0.059 176.443 176.300 0.139 0.000 1.132 28 D CA 0.472 54.530 54.000 0.097 0.000 0.996 28 D CB 1.811 42.683 40.800 0.120 0.000 1.442 28 D HN 0.727 nan 8.370 nan 0.000 0.486 29 S N -0.121 115.661 115.700 0.138 0.000 2.638 29 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 29 S C -1.358 173.214 174.600 -0.046 0.000 1.157 29 S CA -0.872 57.402 58.200 0.123 0.000 0.826 29 S CB 1.201 64.447 63.200 0.076 0.000 1.139 29 S HN 0.356 nan 8.310 nan 0.000 0.474 30 L N 1.847 122.934 121.223 -0.228 0.000 2.360 30 L HA 0.712 5.052 4.340 -0.000 0.000 0.276 30 L C 0.870 177.672 176.870 -0.114 0.000 1.121 30 L CA 0.655 55.205 54.840 -0.483 0.000 0.845 30 L CB 0.567 42.329 42.059 -0.495 0.000 1.143 30 L HN 1.030 nan 8.230 nan 0.000 0.452 31 A N 4.665 127.426 122.820 -0.099 0.000 1.938 31 A HA 0.257 4.577 4.320 -0.000 0.000 0.207 31 A C 0.357 177.994 177.584 0.088 0.000 1.292 31 A CA 0.652 52.699 52.037 0.017 0.000 0.700 31 A CB -0.077 18.922 19.000 -0.002 0.000 0.947 31 A HN 0.778 nan 8.150 nan 0.000 0.476 32 E N -1.202 118.988 120.200 -0.018 0.000 2.408 32 E HA 0.630 4.979 4.350 -0.000 0.000 0.275 32 E C -1.790 174.638 176.600 -0.286 0.000 0.935 32 E CA -0.896 55.489 56.400 -0.025 0.000 0.775 32 E CB 2.084 31.788 29.700 0.006 0.000 1.277 32 E HN 0.009 nan 8.360 nan 0.000 0.455 33 V N 1.099 120.781 119.914 -0.386 0.000 2.760 33 V HA 0.449 4.569 4.120 -0.000 0.000 0.309 33 V C -0.859 175.104 176.094 -0.217 0.000 1.077 33 V CA -0.744 61.204 62.300 -0.586 0.000 0.910 33 V CB 1.729 32.925 31.823 -1.044 0.000 1.008 33 V HN 0.762 nan 8.190 nan 0.000 0.424 34 E N 2.583 122.707 120.200 -0.128 0.000 2.288 34 E HA 0.672 5.022 4.350 -0.000 0.000 0.268 34 E C -1.422 175.317 176.600 0.232 0.000 0.885 34 E CA -0.890 55.565 56.400 0.090 0.000 0.767 34 E CB 3.018 32.797 29.700 0.132 0.000 1.220 34 E HN 0.537 nan 8.360 nan 0.000 0.427 35 L N 1.620 122.935 121.223 0.155 0.000 2.309 35 L HA 0.519 4.859 4.340 -0.000 0.000 0.282 35 L C -0.897 175.915 176.870 -0.096 0.000 1.036 35 L CA -0.251 54.517 54.840 -0.119 0.000 0.806 35 L CB 1.175 43.067 42.059 -0.279 0.000 1.220 35 L HN 0.477 nan 8.230 nan 0.000 0.429 36 R N 3.790 124.059 120.500 -0.384 0.000 2.439 36 R HA 0.421 4.761 4.340 -0.000 0.000 0.310 36 R C -0.890 175.200 176.300 -0.350 0.000 0.955 36 R CA -0.528 55.181 56.100 -0.652 0.000 0.853 36 R CB 1.090 30.483 30.300 -1.512 0.000 1.171 36 R HN 0.794 nan 8.270 nan 0.000 0.449 37 Q N 1.757 121.435 119.800 -0.203 0.000 2.368 37 Q HA 0.024 4.364 4.340 -0.000 0.000 0.237 37 Q C -0.459 175.486 176.000 -0.092 0.000 0.987 37 Q CA -0.312 55.479 55.803 -0.020 0.000 0.896 37 Q CB 0.808 29.568 28.738 0.037 0.000 1.241 37 Q HN 0.537 nan 8.270 nan 0.000 0.485 38 H N -0.464 118.519 119.070 -0.145 0.000 2.886 38 H HA 0.198 4.754 4.556 0.000 0.000 0.329 38 H C 0.940 176.193 175.328 -0.126 0.000 1.044 38 H CA 1.577 57.529 56.048 -0.159 0.000 1.456 38 H CB 0.266 29.916 29.762 -0.186 0.000 1.464 38 H HN 0.821 nan 8.280 nan 0.000 0.573 39 G N 3.290 111.735 108.800 -0.592 0.000 2.153 39 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 39 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 39 G C 0.102 174.871 174.900 -0.219 0.000 0.994 39 G CA 0.532 45.404 45.100 -0.379 0.000 0.698 39 G HN 0.865 nan 8.290 nan 0.000 0.521 40 S N -0.702 114.859 115.700 -0.231 0.000 2.542 40 S HA 0.670 5.140 4.470 -0.000 0.000 0.293 40 S C 0.063 174.508 174.600 -0.257 0.000 1.089 40 S CA -0.143 57.937 58.200 -0.199 0.000 0.961 40 S CB 1.414 64.512 63.200 -0.170 0.000 1.062 40 S HN 0.322 nan 8.310 nan 0.000 0.483 41 E N 2.446 122.520 120.200 -0.210 0.000 3.269 41 E HA 0.266 4.616 4.350 -0.000 0.000 0.221 41 E C -0.673 175.807 176.600 -0.201 0.000 1.113 41 E CA -0.253 56.014 56.400 -0.222 0.000 1.385 41 E CB 0.679 30.301 29.700 -0.130 0.000 1.345 41 E HN 0.625 nan 8.360 nan 0.000 0.435 42 E N 1.010 121.052 120.200 -0.264 0.000 2.275 42 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 42 E C -1.413 175.032 176.600 -0.259 0.000 0.882 42 E CA -0.877 55.423 56.400 -0.167 0.000 0.758 42 E CB 1.160 30.810 29.700 -0.082 0.000 1.195 42 E HN 0.149 nan 8.360 nan 0.000 0.419 43 W N 3.253 124.535 121.300 -0.030 0.000 2.335 43 W HA 0.250 4.909 4.660 -0.000 0.000 0.306 43 W C -0.013 176.486 176.519 -0.034 0.000 1.216 43 W CA -0.409 56.913 57.345 -0.038 0.000 1.237 43 W CB 0.915 30.358 29.460 -0.029 0.000 1.243 43 W HN 0.327 nan 8.180 nan 0.000 0.493 44 E N 5.987 126.285 120.200 0.162 0.000 2.133 44 E HA 0.218 4.568 4.350 -0.000 0.000 0.274 44 E C -2.150 174.516 176.600 0.110 0.000 0.930 44 E CA -2.117 54.338 56.400 0.091 0.000 0.770 44 E CB 1.070 30.781 29.700 0.020 0.000 1.104 44 E HN 0.026 nan 8.360 nan 0.000 0.403 45 P HA 0.016 nan 4.420 nan 0.000 0.268 45 P C -0.698 176.672 177.300 0.117 0.000 1.204 45 P CA -0.258 62.903 63.100 0.102 0.000 0.768 45 P CB 0.708 32.462 31.700 0.089 0.000 0.842 46 L N 3.049 124.369 121.223 0.162 0.000 2.399 46 L HA 0.412 4.752 4.340 -0.000 0.000 0.266 46 L C 1.228 178.296 176.870 0.330 0.000 1.114 46 L CA 0.328 55.317 54.840 0.247 0.000 0.804 46 L CB 0.649 42.896 42.059 0.314 0.000 1.146 46 L HN 0.430 nan 8.230 nan 0.000 0.451 47 T N -0.920 113.773 114.554 0.231 0.000 2.794 47 T HA 0.367 4.717 4.350 -0.000 0.000 0.280 47 T C -0.275 174.360 174.700 -0.108 0.000 0.987 47 T CA -0.964 61.184 62.100 0.080 0.000 0.993 47 T CB 0.943 69.818 68.868 0.011 0.000 0.939 47 T HN 0.488 nan 8.240 nan 0.000 0.449 48 K N 3.093 123.181 120.400 -0.521 0.000 2.292 48 K HA 0.143 4.463 4.320 -0.000 0.000 0.290 48 K C -0.349 175.955 176.600 -0.493 0.000 1.083 48 K CA -0.551 55.130 56.287 -1.010 0.000 0.918 48 K CB 0.190 31.741 32.500 -1.581 0.000 1.089 48 K HN 0.429 nan 8.250 nan 0.000 0.473 49 K N 3.758 123.951 120.400 -0.345 0.000 2.357 49 K HA 0.174 4.494 4.320 -0.000 0.000 0.251 49 K C 0.586 177.075 176.600 -0.184 0.000 1.069 49 K CA 0.067 56.234 56.287 -0.200 0.000 0.994 49 K CB 0.976 33.409 32.500 -0.113 0.000 1.411 49 K HN 0.982 nan 8.250 nan 0.000 0.450 50 G N 3.786 112.473 108.800 -0.188 0.000 2.574 50 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.301 50 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.301 50 G C 0.740 175.547 174.900 -0.156 0.000 1.166 50 G CA 0.128 45.144 45.100 -0.141 0.000 0.971 50 G HN 0.531 nan 8.290 nan 0.000 0.542 51 N N 1.104 119.747 118.700 -0.095 0.000 2.412 51 N HA 0.223 4.963 4.740 -0.000 0.000 0.184 51 N C 0.779 176.268 175.510 -0.035 0.000 1.101 51 N CA 1.302 54.319 53.050 -0.056 0.000 0.881 51 N CB 0.399 38.875 38.487 -0.018 0.000 0.969 51 N HN 1.139 nan 8.380 nan 0.000 0.459 52 V N -3.527 116.339 119.914 -0.080 0.000 3.074 52 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 52 V C -1.343 174.699 176.094 -0.087 0.000 1.117 52 V CA -1.139 61.167 62.300 0.009 0.000 1.014 52 V CB 1.670 33.517 31.823 0.040 0.000 1.057 52 V HN -0.095 nan 8.190 nan 0.000 0.438 53 W N 0.117 121.414 121.300 -0.006 0.000 2.606 53 W HA 0.793 5.452 4.660 -0.000 0.000 0.332 53 W C -0.030 176.487 176.519 -0.004 0.000 1.052 53 W CA -0.140 57.202 57.345 -0.006 0.000 1.223 53 W CB 1.514 30.971 29.460 -0.006 0.000 1.383 53 W HN 0.658 nan 8.180 nan 0.000 0.524 54 E N 1.276 121.598 120.200 0.203 0.000 2.266 54 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 54 E C -1.642 175.020 176.600 0.104 0.000 0.879 54 E CA -1.184 55.284 56.400 0.112 0.000 0.762 54 E CB 3.114 32.846 29.700 0.052 0.000 1.199 54 E HN 0.195 nan 8.360 nan 0.000 0.422 55 V N 2.884 122.830 119.914 0.053 0.000 2.733 55 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 55 V C -1.619 174.470 176.094 -0.007 0.000 1.084 55 V CA -0.466 61.849 62.300 0.026 0.000 0.905 55 V CB 1.620 33.451 31.823 0.013 0.000 1.010 55 V HN 0.722 nan 8.190 nan 0.000 0.424 56 K N 3.593 123.995 120.400 0.003 0.000 2.444 56 K HA 0.900 5.220 4.320 -0.000 0.000 0.252 56 K C -1.027 175.575 176.600 0.005 0.000 0.993 56 K CA -0.706 55.584 56.287 0.004 0.000 0.847 56 K CB 2.301 34.811 32.500 0.016 0.000 1.340 56 K HN 0.572 nan 8.250 nan 0.000 0.446 57 S N -0.569 115.139 115.700 0.012 0.000 2.588 57 S HA 0.241 4.711 4.470 -0.000 0.000 0.275 57 S C 0.238 174.850 174.600 0.020 0.000 1.130 57 S CA -0.417 57.792 58.200 0.014 0.000 0.855 57 S CB 1.595 64.805 63.200 0.017 0.000 1.116 57 S HN 0.742 nan 8.310 nan 0.000 0.472 58 S N 1.778 117.488 115.700 0.017 0.000 2.527 58 S HA 0.286 4.756 4.470 -0.000 0.000 0.222 58 S C 0.315 174.927 174.600 0.020 0.000 0.985 58 S CA 0.152 58.362 58.200 0.017 0.000 0.921 58 S CB -0.320 62.888 63.200 0.012 0.000 0.772 58 S HN 0.589 nan 8.310 nan 0.000 0.529 59 K N 1.284 121.698 120.400 0.024 0.000 2.340 59 K HA 0.543 4.863 4.320 -0.000 0.000 0.244 59 K C -3.217 173.409 176.600 0.043 0.000 0.973 59 K CA -2.717 53.587 56.287 0.028 0.000 0.828 59 K CB 1.048 33.562 32.500 0.023 0.000 1.226 59 K HN -0.101 nan 8.250 nan 0.000 0.437 60 P HA -0.028 nan 4.420 nan 0.000 0.265 60 P C -0.714 176.650 177.300 0.106 0.000 1.187 60 P CA 0.174 63.318 63.100 0.074 0.000 0.766 60 P CB 0.365 32.099 31.700 0.057 0.000 0.820 61 L N 2.547 123.870 121.223 0.167 0.000 2.426 61 L HA 0.186 4.526 4.340 -0.000 0.000 0.271 61 L C 0.159 177.233 176.870 0.341 0.000 1.169 61 L CA -0.354 54.640 54.840 0.257 0.000 0.836 61 L CB 0.400 42.600 42.059 0.235 0.000 1.112 61 L HN 0.098 nan 8.230 nan 0.000 0.465 62 V N 2.556 122.646 119.914 0.294 0.000 2.347 62 V HA 0.539 4.659 4.120 -0.000 0.000 0.280 62 V C 0.667 176.686 176.094 -0.126 0.000 1.021 62 V CA -0.369 61.987 62.300 0.093 0.000 0.847 62 V CB 1.026 32.883 31.823 0.058 0.000 0.990 62 V HN 0.910 nan 8.190 nan 0.000 0.444 63 G N 5.629 114.095 108.800 -0.557 0.000 2.705 63 G HA2 0.722 4.682 3.960 -0.000 0.000 0.299 63 G HA3 0.722 4.682 3.960 -0.000 0.000 0.299 63 G C -2.834 171.715 174.900 -0.584 0.000 1.315 63 G CA -1.576 42.868 45.100 -1.092 0.000 1.045 63 G HN 0.531 nan 8.290 nan 0.000 0.517 64 P HA 0.280 nan 4.420 nan 0.000 0.272 64 P C -1.093 175.926 177.300 -0.468 0.000 1.223 64 P CA -0.201 62.579 63.100 -0.533 0.000 0.784 64 P CB 0.713 32.257 31.700 -0.259 0.000 0.923 65 F N 1.045 120.935 119.950 -0.100 0.000 2.394 65 F HA 0.315 4.842 4.527 -0.000 0.000 0.340 65 F C 1.203 176.844 175.800 -0.265 0.000 1.105 65 F CA -0.207 57.647 58.000 -0.242 0.000 1.124 65 F CB 0.362 39.161 39.000 -0.335 0.000 1.145 65 F HN 0.123 nan 8.300 nan 0.000 0.505 66 N N 2.445 121.040 118.700 -0.176 0.000 2.417 66 N HA 0.502 5.242 4.740 -0.000 0.000 0.300 66 N C -1.470 173.918 175.510 -0.204 0.000 1.102 66 N CA -0.395 52.633 53.050 -0.038 0.000 0.886 66 N CB 1.865 40.366 38.487 0.023 0.000 1.203 66 N HN 0.323 nan 8.380 nan 0.000 0.496 67 F N 0.175 120.394 119.950 0.449 0.000 2.547 67 F HA 0.406 4.933 4.527 0.000 0.000 0.316 67 F C 0.516 176.533 175.800 0.362 0.000 1.121 67 F CA -0.921 57.320 58.000 0.400 0.000 0.911 67 F CB 2.076 41.263 39.000 0.311 0.000 1.179 67 F HN 0.164 nan 8.300 nan 0.000 0.443 68 R N 3.130 123.692 120.500 0.103 0.000 2.387 68 R HA 0.651 4.991 4.340 -0.000 0.000 0.314 68 R C -1.859 174.332 176.300 -0.182 0.000 0.958 68 R CA -0.381 55.569 56.100 -0.249 0.000 0.846 68 R CB 0.850 30.477 30.300 -1.122 0.000 1.147 68 R HN 0.582 nan 8.270 nan 0.000 0.447 69 F N 3.735 123.690 119.950 0.009 0.000 2.480 69 F HA 0.527 5.054 4.527 -0.000 0.000 0.329 69 F C 0.164 175.928 175.800 -0.061 0.000 1.091 69 F CA -0.919 57.079 58.000 -0.002 0.000 0.972 69 F CB 1.990 41.101 39.000 0.185 0.000 1.150 69 F HN 0.137 nan 8.300 nan 0.000 0.467 70 M N 2.466 122.094 119.600 0.047 0.000 2.259 70 M HA 0.277 4.757 4.480 -0.000 0.000 0.304 70 M C -0.376 175.909 176.300 -0.025 0.000 1.019 70 M CA -0.622 54.685 55.300 0.011 0.000 0.922 70 M CB 2.034 34.612 32.600 -0.036 0.000 1.600 70 M HN 0.666 nan 8.290 nan 0.000 0.433 71 S N 2.682 118.391 115.700 0.015 0.000 2.652 71 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 71 S C 0.864 175.465 174.600 0.001 0.000 1.243 71 S CA -0.563 57.629 58.200 -0.013 0.000 0.999 71 S CB 1.611 64.880 63.200 0.115 0.000 0.973 71 S HN 0.712 nan 8.310 nan 0.000 0.544 72 K N 0.826 121.229 120.400 0.004 0.000 2.209 72 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 72 K C 1.916 178.529 176.600 0.021 0.000 1.048 72 K CA 1.183 57.478 56.287 0.013 0.000 0.940 72 K CB -0.678 31.833 32.500 0.018 0.000 0.729 72 K HN 0.826 nan 8.250 nan 0.000 0.451 73 G N 0.183 109.003 108.800 0.033 0.000 2.848 73 G HA2 0.072 4.032 3.960 -0.000 0.000 0.208 73 G HA3 0.072 4.032 3.960 -0.000 0.000 0.208 73 G C 0.800 175.716 174.900 0.026 0.000 1.152 73 G CA 0.396 45.514 45.100 0.032 0.000 0.789 73 G HN 0.390 nan 8.290 nan 0.000 0.531 74 G N -0.898 107.917 108.800 0.025 0.000 2.142 74 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 74 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 74 G C 0.146 175.060 174.900 0.023 0.000 1.015 74 G CA 0.361 45.471 45.100 0.017 0.000 0.716 74 G HN 0.638 nan 8.290 nan 0.000 0.508 75 M N 1.125 120.752 119.600 0.044 0.000 2.144 75 M HA 0.637 5.117 4.480 -0.000 0.000 0.356 75 M C 0.361 176.698 176.300 0.062 0.000 1.217 75 M CA -1.137 54.193 55.300 0.051 0.000 1.087 75 M CB 0.788 33.432 32.600 0.073 0.000 1.609 75 M HN 0.288 nan 8.290 nan 0.000 0.467 76 R N 4.088 124.605 120.500 0.029 0.000 2.407 76 R HA 0.542 4.882 4.340 -0.000 0.000 0.303 76 R C -1.464 174.845 176.300 0.014 0.000 0.981 76 R CA -0.332 55.779 56.100 0.018 0.000 0.905 76 R CB 0.674 30.953 30.300 -0.034 0.000 1.099 76 R HN 0.917 nan 8.270 nan 0.000 0.459 77 N N 1.833 120.569 118.700 0.060 0.000 2.260 77 N HA 0.323 5.063 4.740 -0.000 0.000 0.293 77 N C -1.721 173.791 175.510 0.002 0.000 1.058 77 N CA -0.604 52.419 53.050 -0.045 0.000 0.824 77 N CB 2.739 41.179 38.487 -0.078 0.000 1.551 77 N HN 0.187 nan 8.380 nan 0.000 0.475 78 V N 2.399 122.228 119.914 -0.141 0.000 2.495 78 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 78 V C -1.065 174.969 176.094 -0.100 0.000 1.031 78 V CA -0.575 61.740 62.300 0.025 0.000 0.871 78 V CB 0.734 32.602 31.823 0.074 0.000 0.988 78 V HN 0.546 nan 8.190 nan 0.000 0.432 79 F N 2.538 122.714 119.950 0.377 0.000 2.402 79 F HA 0.471 4.998 4.527 0.000 0.000 0.355 79 F C 0.397 176.388 175.800 0.319 0.000 1.123 79 F CA -0.678 57.527 58.000 0.342 0.000 1.021 79 F CB 1.289 40.559 39.000 0.450 0.000 1.160 79 F HN 0.407 nan 8.300 nan 0.000 0.451 80 D N 3.758 124.367 120.400 0.348 0.000 2.225 80 D HA 0.137 4.777 4.640 -0.000 0.000 0.248 80 D C 0.120 176.544 176.300 0.207 0.000 1.096 80 D CA -0.048 54.096 54.000 0.241 0.000 0.863 80 D CB 0.994 41.889 40.800 0.159 0.000 1.156 80 D HN 0.636 nan 8.370 nan 0.000 0.450 81 E N 0.455 120.743 120.200 0.146 0.000 2.228 81 E HA -0.165 4.185 4.350 -0.000 0.000 0.213 81 E C 0.779 177.441 176.600 0.104 0.000 1.282 81 E CA -0.247 56.200 56.400 0.079 0.000 0.707 81 E CB -1.300 28.428 29.700 0.047 0.000 1.150 81 E HN 0.236 nan 8.360 nan 0.000 0.362 82 V N -0.514 119.492 119.914 0.154 0.000 2.535 82 V HA -0.024 4.096 4.120 -0.000 0.000 0.246 82 V C 1.210 177.305 176.094 0.000 0.000 1.045 82 V CA 1.325 63.700 62.300 0.125 0.000 1.058 82 V CB 0.022 31.886 31.823 0.069 0.000 0.689 82 V HN 0.325 nan 8.190 nan 0.000 0.461 83 I N 2.029 122.568 120.570 -0.052 0.000 2.498 83 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 83 I C -2.649 173.388 176.117 -0.132 0.000 1.032 83 I CA -2.095 59.032 61.300 -0.289 0.000 1.073 83 I CB 2.802 40.658 38.000 -0.240 0.000 1.251 83 I HN 0.032 nan 8.210 nan 0.000 0.426 84 P HA 0.180 nan 4.420 nan 0.000 0.276 84 P C 0.443 177.698 177.300 -0.073 0.000 1.252 84 P CA -0.231 62.795 63.100 -0.124 0.000 0.802 84 P CB 0.923 32.612 31.700 -0.018 0.000 1.035 85 T N 0.665 115.079 114.554 -0.234 0.000 2.684 85 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 85 T C 1.334 176.030 174.700 -0.007 0.000 1.036 85 T CA 2.016 64.043 62.100 -0.123 0.000 1.148 85 T CB -0.744 68.012 68.868 -0.186 0.000 0.863 85 T HN 0.596 nan 8.240 nan 0.000 0.436 86 A N 2.386 125.164 122.820 -0.069 0.000 3.118 86 A HA 0.493 4.813 4.320 -0.000 0.000 0.256 86 A C 0.285 177.834 177.584 -0.059 0.000 1.667 86 A CA -0.767 51.189 52.037 -0.135 0.000 1.338 86 A CB -1.456 17.497 19.000 -0.079 0.000 1.127 86 A HN 0.478 nan 8.150 nan 0.000 0.634 87 F N -0.318 119.689 119.950 0.096 0.000 2.435 87 F HA 0.657 5.184 4.527 -0.000 0.000 0.316 87 F C 0.524 176.436 175.800 0.187 0.000 1.220 87 F CA -0.923 57.167 58.000 0.149 0.000 1.241 87 F CB 0.435 39.483 39.000 0.080 0.000 1.234 87 F HN 0.084 nan 8.300 nan 0.000 0.569 88 S N 1.549 117.572 115.700 0.539 0.000 2.532 88 S HA 0.557 5.027 4.470 -0.000 0.000 0.299 88 S C -0.719 174.089 174.600 0.347 0.000 1.105 88 S CA -0.905 57.487 58.200 0.319 0.000 1.018 88 S CB 0.379 63.705 63.200 0.209 0.000 1.021 88 S HN 0.549 nan 8.310 nan 0.000 0.483 89 I N 3.965 124.688 120.570 0.255 0.000 2.741 89 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 89 I C 1.769 177.973 176.117 0.146 0.000 1.192 89 I CA 1.598 63.023 61.300 0.209 0.000 1.426 89 I CB -0.378 37.712 38.000 0.150 0.000 1.367 89 I HN 1.104 nan 8.210 nan 0.000 0.563 90 G N 5.218 114.097 108.800 0.132 0.000 2.199 90 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 90 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 90 G C 0.535 175.467 174.900 0.053 0.000 0.982 90 G CA 0.292 45.441 45.100 0.081 0.000 0.632 90 G HN 0.609 nan 8.290 nan 0.000 0.529 91 K N 1.001 121.441 120.400 0.066 0.000 2.144 91 K HA 0.575 4.895 4.320 -0.000 0.000 0.270 91 K C -0.255 176.261 176.600 -0.141 0.000 1.005 91 K CA 0.001 56.242 56.287 -0.077 0.000 0.932 91 K CB 0.584 32.997 32.500 -0.146 0.000 1.021 91 K HN 0.043 nan 8.250 nan 0.000 0.462 92 T N 3.366 117.769 114.554 -0.252 0.000 2.794 92 T HA 0.321 4.671 4.350 -0.000 0.000 0.280 92 T C -1.260 173.219 174.700 -0.368 0.000 0.987 92 T CA -0.316 61.685 62.100 -0.164 0.000 0.993 92 T CB 0.281 69.110 68.868 -0.066 0.000 0.939 92 T HN 0.335 nan 8.240 nan 0.000 0.449 93 Y N 1.977 122.346 120.300 0.115 0.000 2.335 93 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 93 Y C 0.505 176.499 175.900 0.156 0.000 0.977 93 Y CA -0.897 57.276 58.100 0.123 0.000 1.114 93 Y CB 1.437 39.960 38.460 0.104 0.000 1.182 93 Y HN 0.407 nan 8.280 nan 0.000 0.463 94 K N 5.955 126.473 120.400 0.197 0.000 2.675 94 K HA 0.394 4.714 4.320 -0.000 0.000 0.224 94 K C -3.013 173.645 176.600 0.096 0.000 1.003 94 K CA -1.783 54.561 56.287 0.095 0.000 1.034 94 K CB 1.025 33.537 32.500 0.020 0.000 1.218 94 K HN 0.381 nan 8.250 nan 0.000 0.507 95 P HA 0.142 nan 4.420 nan 0.000 0.276 95 P C -0.659 176.722 177.300 0.136 0.000 1.261 95 P CA -0.388 62.807 63.100 0.159 0.000 0.800 95 P CB 0.675 32.532 31.700 0.262 0.000 1.066 96 E N 0.530 120.835 120.200 0.175 0.000 2.415 96 E HA 0.002 4.352 4.350 -0.000 0.000 0.262 96 E C 0.532 177.247 176.600 0.190 0.000 1.038 96 E CA 0.141 56.622 56.400 0.136 0.000 0.921 96 E CB 0.226 29.991 29.700 0.108 0.000 0.950 96 E HN 0.514 nan 8.360 nan 0.000 0.438 97 E N 1.747 122.009 120.200 0.103 0.000 2.409 97 E HA 0.113 4.463 4.350 -0.000 0.000 0.257 97 E C -0.406 176.250 176.600 0.092 0.000 1.150 97 E CA -0.194 56.262 56.400 0.094 0.000 0.942 97 E CB 0.645 30.349 29.700 0.008 0.000 0.979 97 E HN 0.294 nan 8.360 nan 0.000 0.447 98 Q N 0.374 120.210 119.800 0.061 0.000 2.394 98 Q HA 0.405 4.745 4.340 -0.000 0.000 0.273 98 Q C -0.989 174.989 176.000 -0.036 0.000 1.089 98 Q CA -0.685 55.107 55.803 -0.018 0.000 0.812 98 Q CB 2.481 31.143 28.738 -0.127 0.000 1.353 98 Q HN 0.672 nan 8.270 nan 0.000 0.438 99 E N 0.000 120.177 120.200 -0.039 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 99 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440