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 2e7p_1_D DATA FIRST_RESID 7 DATA SEQUENCE DAALKKAKEL ASSAPVVVFS KTYCGYCNRV KQLLTQVGAS YKVVELDELS DATA SEQUENCE DGSQLQSALA HWTGRGTVPN VFIGGKQIGG CDTVVEKHQR NELLPLLQDA DATA SEQUENCE A 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.272 176.300 -0.046 0.000 2.045 7 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 7 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 8 A N 1.717 124.520 122.820 -0.028 0.000 1.858 8 A HA 0.159 4.482 4.320 0.005 0.000 0.216 8 A C 2.248 179.822 177.584 -0.016 0.000 1.190 8 A CA 3.120 55.144 52.037 -0.021 0.000 0.617 8 A CB -0.854 18.140 19.000 -0.009 0.000 0.827 8 A HN 0.302 nan 8.150 nan 0.000 0.443 9 A N -0.705 122.114 122.820 -0.002 0.000 1.940 9 A HA -0.078 4.245 4.320 0.005 0.000 0.219 9 A C 2.165 179.747 177.584 -0.003 0.000 1.176 9 A CA 1.746 53.790 52.037 0.012 0.000 0.631 9 A CB -0.625 18.393 19.000 0.031 0.000 0.814 9 A HN 0.605 nan 8.150 nan 0.000 0.446 10 L N -0.164 121.044 121.223 -0.026 0.000 2.046 10 L HA -0.156 4.188 4.340 0.005 0.000 0.208 10 L C 2.406 179.187 176.870 -0.149 0.000 1.077 10 L CA 2.633 57.428 54.840 -0.075 0.000 0.747 10 L CB -0.373 41.626 42.059 -0.100 0.000 0.896 10 L HN 0.483 nan 8.230 nan 0.000 0.432 11 K N -0.051 120.280 120.400 -0.116 0.000 2.002 11 K HA -0.251 4.073 4.320 0.005 0.000 0.209 11 K C 2.268 178.819 176.600 -0.081 0.000 1.048 11 K CA 1.979 58.196 56.287 -0.118 0.000 0.930 11 K CB -0.351 32.099 32.500 -0.082 0.000 0.714 11 K HN 0.212 nan 8.250 nan 0.000 0.438 12 K N -0.117 120.263 120.400 -0.034 0.000 2.032 12 K HA -0.158 4.165 4.320 0.005 0.000 0.209 12 K C 2.008 178.636 176.600 0.047 0.000 1.048 12 K CA 1.476 57.769 56.287 0.009 0.000 0.927 12 K CB -0.371 32.147 32.500 0.029 0.000 0.712 12 K HN 0.290 nan 8.250 nan 0.000 0.441 13 A N 1.274 124.118 122.820 0.040 0.000 1.877 13 A HA -0.198 4.125 4.320 0.005 0.000 0.216 13 A C 1.945 179.606 177.584 0.129 0.000 1.186 13 A CA 1.854 53.953 52.037 0.103 0.000 0.620 13 A CB -0.389 18.637 19.000 0.045 0.000 0.822 13 A HN 0.329 nan 8.150 nan 0.000 0.443 14 K N -0.591 119.732 120.400 -0.128 0.000 2.057 14 K HA -0.148 4.176 4.320 0.005 0.000 0.206 14 K C 2.207 178.765 176.600 -0.070 0.000 1.050 14 K CA 1.323 57.438 56.287 -0.286 0.000 0.935 14 K CB -0.127 32.014 32.500 -0.599 0.000 0.715 14 K HN 0.692 nan 8.250 nan 0.000 0.439 15 E N 1.430 121.600 120.200 -0.049 0.000 2.051 15 E HA -0.212 4.142 4.350 0.005 0.000 0.192 15 E C 2.042 178.651 176.600 0.015 0.000 0.991 15 E CA 1.061 57.450 56.400 -0.018 0.000 0.799 15 E CB -0.066 29.624 29.700 -0.018 0.000 0.748 15 E HN 0.232 nan 8.360 nan 0.000 0.449 16 L N 0.654 121.916 121.223 0.066 0.000 2.013 16 L HA -0.212 4.131 4.340 0.005 0.000 0.212 16 L C 2.779 179.644 176.870 -0.007 0.000 1.073 16 L CA 1.404 56.282 54.840 0.063 0.000 0.753 16 L CB -0.548 41.623 42.059 0.187 0.000 0.890 16 L HN 0.226 nan 8.230 nan 0.000 0.432 17 A N -1.623 121.229 122.820 0.054 0.000 2.070 17 A HA -0.133 4.190 4.320 0.005 0.000 0.220 17 A C 2.310 179.824 177.584 -0.116 0.000 1.159 17 A CA 1.800 53.697 52.037 -0.232 0.000 0.656 17 A CB -0.282 18.255 19.000 -0.771 0.000 0.800 17 A HN 0.365 nan 8.150 nan 0.000 0.453 18 S N -0.485 115.204 115.700 -0.018 0.000 2.540 18 S HA 0.033 4.507 4.470 0.005 0.000 0.218 18 S C 1.688 176.295 174.600 0.012 0.000 0.977 18 S CA 0.536 58.752 58.200 0.026 0.000 0.918 18 S CB 0.033 63.258 63.200 0.041 0.000 0.806 18 S HN 0.808 nan 8.310 nan 0.000 0.496 19 S N 0.989 116.682 115.700 -0.012 0.000 2.603 19 S HA 0.550 5.023 4.470 0.005 0.000 0.220 19 S C 0.517 175.109 174.600 -0.013 0.000 0.967 19 S CA 0.060 58.251 58.200 -0.015 0.000 0.920 19 S CB 0.099 63.281 63.200 -0.029 0.000 0.773 19 S HN 0.429 nan 8.310 nan 0.000 0.529 20 A N 1.065 123.883 122.820 -0.003 0.000 2.609 20 A HA 0.742 5.066 4.320 0.005 0.000 0.291 20 A C -2.427 175.179 177.584 0.038 0.000 1.096 20 A CA -1.573 50.470 52.037 0.009 0.000 0.684 20 A CB 0.264 19.263 19.000 -0.002 0.000 1.282 20 A HN 0.050 nan 8.150 nan 0.000 0.412 21 P HA -0.042 nan 4.420 nan 0.000 0.216 21 P C 0.011 177.359 177.300 0.081 0.000 1.150 21 P CA 1.335 64.470 63.100 0.059 0.000 0.843 21 P CB 0.103 31.832 31.700 0.049 0.000 0.787 22 V N -0.566 119.403 119.914 0.091 0.000 2.577 22 V HA 0.304 4.428 4.120 0.005 0.000 0.303 22 V C -0.434 175.729 176.094 0.114 0.000 1.042 22 V CA -0.727 61.641 62.300 0.113 0.000 0.872 22 V CB 2.704 34.597 31.823 0.117 0.000 0.998 22 V HN -0.371 nan 8.190 nan 0.000 0.423 23 V N 5.180 125.159 119.914 0.109 0.000 2.483 23 V HA 0.518 4.641 4.120 0.005 0.000 0.297 23 V C -0.458 175.653 176.094 0.028 0.000 1.027 23 V CA -0.625 61.675 62.300 0.000 0.000 0.855 23 V CB 2.137 33.873 31.823 -0.144 0.000 0.995 23 V HN 0.601 nan 8.190 nan 0.000 0.424 24 V N 5.396 125.285 119.914 -0.042 0.000 2.357 24 V HA 0.482 4.605 4.120 0.005 0.000 0.284 24 V C -0.481 175.557 176.094 -0.094 0.000 1.018 24 V CA -0.469 61.836 62.300 0.009 0.000 0.841 24 V CB 1.221 33.060 31.823 0.028 0.000 0.991 24 V HN 0.652 nan 8.190 nan 0.000 0.437 25 F N 3.239 123.260 119.950 0.118 0.000 2.410 25 F HA 0.630 5.160 4.527 0.004 0.000 0.348 25 F C 0.787 176.615 175.800 0.046 0.000 1.106 25 F CA 0.520 58.570 58.000 0.084 0.000 1.163 25 F CB 1.646 40.710 39.000 0.106 0.000 1.129 25 F HN 0.529 nan 8.300 nan 0.000 0.516 26 S N 2.878 118.684 115.700 0.177 0.000 2.671 26 S HA 0.707 5.181 4.470 0.005 0.000 0.277 26 S C -1.498 173.094 174.600 -0.013 0.000 1.165 26 S CA -0.912 57.326 58.200 0.063 0.000 0.822 26 S CB 1.557 64.778 63.200 0.035 0.000 1.150 26 S HN 0.590 nan 8.310 nan 0.000 0.479 27 K N 0.907 121.229 120.400 -0.130 0.000 2.468 27 K HA 0.343 4.666 4.320 0.005 0.000 0.252 27 K C 0.801 177.172 176.600 -0.382 0.000 0.932 27 K CA -0.336 55.752 56.287 -0.333 0.000 0.794 27 K CB 1.729 33.857 32.500 -0.620 0.000 1.241 27 K HN 0.792 nan 8.250 nan 0.000 0.428 28 T N -1.239 113.130 114.554 -0.308 0.000 2.833 28 T HA -0.207 4.146 4.350 0.005 0.000 0.269 28 T C 1.643 176.295 174.700 -0.080 0.000 1.054 28 T CA 1.314 63.339 62.100 -0.124 0.000 1.135 28 T CB -0.439 68.419 68.868 -0.017 0.000 0.869 28 T HN 0.694 nan 8.240 nan 0.000 0.466 29 Y N -0.057 120.258 120.300 0.024 0.000 2.490 29 Y HA 0.529 5.083 4.550 0.006 0.000 0.281 29 Y C 1.337 177.238 175.900 0.002 0.000 1.174 29 Y CA -2.169 55.938 58.100 0.011 0.000 1.295 29 Y CB -1.286 37.181 38.460 0.011 0.000 1.062 29 Y HN 0.291 nan 8.280 nan 0.000 0.522 30 C N 2.902 122.163 119.300 -0.066 0.000 2.373 30 C HA 0.564 5.028 4.460 0.005 0.000 0.354 30 C C 2.106 177.084 174.990 -0.021 0.000 1.249 30 C CA 0.240 59.263 59.018 0.008 0.000 1.784 30 C CB -0.355 27.366 27.740 -0.031 0.000 2.408 30 C HN 0.822 nan 8.230 nan 0.000 0.542 31 G N 3.518 112.257 108.800 -0.101 0.000 2.432 31 G HA2 -0.178 3.785 3.960 0.005 0.000 0.219 31 G HA3 -0.178 3.785 3.960 0.005 0.000 0.219 31 G C 0.955 175.730 174.900 -0.208 0.000 1.135 31 G CA 0.949 45.930 45.100 -0.199 0.000 0.767 31 G HN 0.871 nan 8.290 nan 0.000 0.550 32 Y N 0.290 120.596 120.300 0.009 0.000 2.293 32 Y HA -0.045 4.508 4.550 0.006 0.000 0.291 32 Y C 3.035 178.925 175.900 -0.017 0.000 1.137 32 Y CA 0.287 58.384 58.100 -0.005 0.000 1.202 32 Y CB -0.806 37.651 38.460 -0.004 0.000 0.990 32 Y HN 0.210 nan 8.280 nan 0.000 0.537 33 C N 0.044 119.411 119.300 0.113 0.000 2.453 33 C HA -0.153 4.310 4.460 0.005 0.000 0.277 33 C C 2.511 177.514 174.990 0.022 0.000 1.262 33 C CA 0.858 59.906 59.018 0.050 0.000 1.718 33 C CB -1.029 26.724 27.740 0.021 0.000 2.031 33 C HN 0.571 nan 8.230 nan 0.000 0.480 34 N N 0.874 119.579 118.700 0.009 0.000 2.061 34 N HA -0.183 4.560 4.740 0.005 0.000 0.193 34 N C 1.802 177.312 175.510 0.001 0.000 1.030 34 N CA 1.358 54.411 53.050 0.004 0.000 0.856 34 N CB -0.614 37.867 38.487 -0.010 0.000 1.023 34 N HN 0.578 nan 8.380 nan 0.000 0.424 35 R N 0.825 121.327 120.500 0.005 0.000 2.083 35 R HA -0.059 4.284 4.340 0.005 0.000 0.237 35 R C 1.969 178.259 176.300 -0.015 0.000 1.137 35 R CA 1.182 57.287 56.100 0.008 0.000 0.951 35 R CB -0.286 30.039 30.300 0.041 0.000 0.851 35 R HN -0.008 nan 8.270 nan 0.000 0.434 36 V N 1.371 121.271 119.914 -0.022 0.000 2.343 36 V HA -0.261 3.862 4.120 0.005 0.000 0.247 36 V C 2.214 178.205 176.094 -0.172 0.000 1.051 36 V CA 2.075 64.319 62.300 -0.094 0.000 1.036 36 V CB -0.441 31.324 31.823 -0.096 0.000 0.654 36 V HN 0.387 nan 8.190 nan 0.000 0.451 37 K N -0.412 119.916 120.400 -0.120 0.000 2.063 37 K HA -0.244 4.079 4.320 0.005 0.000 0.208 37 K C 2.310 178.899 176.600 -0.018 0.000 1.048 37 K CA 1.756 57.992 56.287 -0.086 0.000 0.928 37 K CB -0.230 32.320 32.500 0.085 0.000 0.713 37 K HN 0.536 nan 8.250 nan 0.000 0.442 38 Q N 0.709 120.502 119.800 -0.012 0.000 2.020 38 Q HA -0.154 4.190 4.340 0.005 0.000 0.202 38 Q C 2.238 178.219 176.000 -0.032 0.000 0.982 38 Q CA 1.386 57.189 55.803 0.000 0.000 0.838 38 Q CB -0.179 28.559 28.738 -0.000 0.000 0.899 38 Q HN 0.268 nan 8.270 nan 0.000 0.423 39 L N 0.457 121.635 121.223 -0.076 0.000 2.012 39 L HA -0.223 4.121 4.340 0.005 0.000 0.210 39 L C 2.068 178.828 176.870 -0.183 0.000 1.073 39 L CA 1.254 56.015 54.840 -0.132 0.000 0.748 39 L CB -0.130 41.836 42.059 -0.155 0.000 0.891 39 L HN 0.256 nan 8.230 nan 0.000 0.431 40 L N -0.847 120.245 121.223 -0.218 0.000 2.083 40 L HA -0.197 4.146 4.340 0.005 0.000 0.209 40 L C 2.708 179.560 176.870 -0.031 0.000 1.083 40 L CA 1.839 56.540 54.840 -0.233 0.000 0.752 40 L CB -0.950 40.760 42.059 -0.582 0.000 0.899 40 L HN 0.504 nan 8.230 nan 0.000 0.433 41 T N -2.859 111.736 114.554 0.069 0.000 2.942 41 T HA -0.145 4.209 4.350 0.005 0.000 0.265 41 T C 1.744 176.473 174.700 0.047 0.000 1.062 41 T CA 0.767 62.944 62.100 0.128 0.000 1.139 41 T CB -0.016 68.946 68.868 0.157 0.000 0.883 41 T HN 0.308 nan 8.240 nan 0.000 0.468 42 Q N 0.763 120.569 119.800 0.011 0.000 2.029 42 Q HA -0.107 4.236 4.340 0.005 0.000 0.209 42 Q C 2.495 178.498 176.000 0.004 0.000 0.999 42 Q CA 2.310 58.115 55.803 0.004 0.000 0.857 42 Q CB -0.602 28.130 28.738 -0.009 0.000 0.926 42 Q HN 0.675 nan 8.270 nan 0.000 0.415 43 V N -2.422 117.474 119.914 -0.030 0.000 3.444 43 V HA 0.186 4.309 4.120 0.005 0.000 0.271 43 V C 1.038 177.138 176.094 0.009 0.000 1.188 43 V CA 1.064 63.354 62.300 -0.017 0.000 1.168 43 V CB -0.831 30.939 31.823 -0.088 0.000 0.810 43 V HN 0.565 nan 8.190 nan 0.000 0.500 44 G N -0.604 108.210 108.800 0.023 0.000 2.143 44 G HA2 -0.082 3.882 3.960 0.005 0.000 0.248 44 G HA3 -0.082 3.882 3.960 0.005 0.000 0.248 44 G C 0.292 175.223 174.900 0.052 0.000 0.991 44 G CA 0.262 45.384 45.100 0.037 0.000 0.689 44 G HN 1.750 nan 8.290 nan 0.000 0.522 45 A N -0.184 122.680 122.820 0.073 0.000 2.354 45 A HA 0.799 5.123 4.320 0.005 0.000 0.269 45 A C 0.735 178.439 177.584 0.199 0.000 1.109 45 A CA 0.839 52.942 52.037 0.110 0.000 0.800 45 A CB 1.043 20.092 19.000 0.082 0.000 1.045 45 A HN 1.531 nan 8.150 nan 0.000 0.489 46 S N 0.822 116.602 115.700 0.133 0.000 2.562 46 S HA 0.701 5.175 4.470 0.005 0.000 0.275 46 S C -0.841 173.865 174.600 0.177 0.000 1.281 46 S CA -0.298 57.942 58.200 0.066 0.000 1.045 46 S CB 0.053 63.254 63.200 0.002 0.000 0.962 46 S HN 1.035 nan 8.310 nan 0.000 0.503 47 Y N 0.857 121.141 120.300 -0.026 0.000 2.558 47 Y HA 0.544 5.097 4.550 0.005 0.000 0.333 47 Y C -0.848 175.024 175.900 -0.047 0.000 1.125 47 Y CA -1.296 56.784 58.100 -0.032 0.000 1.039 47 Y CB 0.839 39.281 38.460 -0.030 0.000 1.331 47 Y HN 0.566 nan 8.280 nan 0.000 0.456 48 K N 2.124 122.547 120.400 0.037 0.000 2.205 48 K HA 0.651 4.974 4.320 0.005 0.000 0.279 48 K C -1.583 175.013 176.600 -0.007 0.000 1.027 48 K CA -0.790 55.466 56.287 -0.051 0.000 0.932 48 K CB 1.673 34.129 32.500 -0.072 0.000 1.032 48 K HN 0.748 nan 8.250 nan 0.000 0.466 49 V N 5.132 125.018 119.914 -0.047 0.000 2.555 49 V HA 0.439 4.562 4.120 0.005 0.000 0.302 49 V C -1.249 174.789 176.094 -0.094 0.000 1.038 49 V CA -0.625 61.656 62.300 -0.031 0.000 0.887 49 V CB 1.863 33.712 31.823 0.043 0.000 0.991 49 V HN 0.546 nan 8.190 nan 0.000 0.434 50 V N 6.853 126.682 119.914 -0.142 0.000 2.304 50 V HA 0.484 4.608 4.120 0.005 0.000 0.278 50 V C -0.196 175.907 176.094 0.016 0.000 1.018 50 V CA -0.686 61.560 62.300 -0.089 0.000 0.814 50 V CB 1.257 32.970 31.823 -0.184 0.000 1.021 50 V HN 0.855 nan 8.190 nan 0.000 0.440 51 E N 4.836 125.046 120.200 0.017 0.000 2.070 51 E HA 0.227 4.580 4.350 0.005 0.000 0.282 51 E C 0.906 177.534 176.600 0.046 0.000 1.104 51 E CA -0.151 56.261 56.400 0.020 0.000 0.876 51 E CB 1.590 31.288 29.700 -0.002 0.000 1.055 51 E HN 0.564 nan 8.360 nan 0.000 0.401 52 L N 2.053 123.317 121.223 0.068 0.000 2.131 52 L HA -0.199 4.144 4.340 0.005 0.000 0.210 52 L C 1.798 178.705 176.870 0.062 0.000 1.092 52 L CA 1.129 56.020 54.840 0.086 0.000 0.759 52 L CB -0.273 41.846 42.059 0.100 0.000 0.903 52 L HN 0.421 nan 8.230 nan 0.000 0.435 53 D N -0.230 120.192 120.400 0.037 0.000 2.371 53 D HA -0.176 4.468 4.640 0.005 0.000 0.221 53 D C 1.095 177.437 176.300 0.071 0.000 0.986 53 D CA 0.667 54.712 54.000 0.075 0.000 0.899 53 D CB -0.100 40.764 40.800 0.107 0.000 0.902 53 D HN 0.460 nan 8.370 nan 0.000 0.530 54 E N -0.041 120.189 120.200 0.050 0.000 2.465 54 E HA 0.246 4.599 4.350 0.005 0.000 0.195 54 E C 0.079 176.705 176.600 0.043 0.000 1.028 54 E CA -0.138 56.289 56.400 0.045 0.000 0.899 54 E CB 0.851 30.570 29.700 0.032 0.000 1.032 54 E HN 0.306 nan 8.360 nan 0.000 0.468 55 L N 0.268 121.521 121.223 0.050 0.000 2.365 55 L HA 0.255 4.598 4.340 0.005 0.000 0.273 55 L C 1.328 178.226 176.870 0.047 0.000 1.000 55 L CA -0.380 54.489 54.840 0.048 0.000 0.819 55 L CB 1.867 43.962 42.059 0.059 0.000 1.284 55 L HN -0.074 nan 8.230 nan 0.000 0.418 56 S N 1.020 116.744 115.700 0.040 0.000 2.370 56 S HA -0.168 4.306 4.470 0.005 0.000 0.226 56 S C 1.198 175.821 174.600 0.038 0.000 1.033 56 S CA 1.940 60.162 58.200 0.036 0.000 1.011 56 S CB -0.058 63.159 63.200 0.029 0.000 0.852 56 S HN 0.897 nan 8.310 nan 0.000 0.457 57 D N -0.023 120.402 120.400 0.041 0.000 2.336 57 D HA 0.185 4.829 4.640 0.005 0.000 0.228 57 D C 1.554 177.885 176.300 0.052 0.000 1.120 57 D CA 0.553 54.578 54.000 0.042 0.000 0.839 57 D CB -0.856 39.968 40.800 0.039 0.000 0.932 57 D HN 0.409 nan 8.370 nan 0.000 0.509 58 G N 1.328 110.162 108.800 0.057 0.000 2.440 58 G HA2 -0.325 3.638 3.960 0.005 0.000 0.218 58 G HA3 -0.325 3.638 3.960 0.005 0.000 0.218 58 G C 1.685 176.621 174.900 0.059 0.000 1.154 58 G CA 1.403 46.544 45.100 0.067 0.000 0.767 58 G HN 0.464 nan 8.290 nan 0.000 0.552 59 S N 0.205 115.936 115.700 0.052 0.000 2.406 59 S HA -0.083 4.391 4.470 0.005 0.000 0.228 59 S C 2.206 176.829 174.600 0.038 0.000 1.020 59 S CA 1.502 59.729 58.200 0.044 0.000 0.965 59 S CB -0.247 62.978 63.200 0.042 0.000 0.798 59 S HN 0.410 nan 8.310 nan 0.000 0.488 60 Q N 1.421 121.246 119.800 0.041 0.000 2.079 60 Q HA 0.187 4.530 4.340 0.005 0.000 0.200 60 Q C 2.194 178.220 176.000 0.045 0.000 0.974 60 Q CA 1.330 57.159 55.803 0.044 0.000 0.840 60 Q CB -0.625 28.138 28.738 0.041 0.000 0.898 60 Q HN 0.499 nan 8.270 nan 0.000 0.430 61 L N 0.142 121.389 121.223 0.041 0.000 2.046 61 L HA -0.241 4.103 4.340 0.005 0.000 0.208 61 L C 2.620 179.482 176.870 -0.013 0.000 1.077 61 L CA 1.422 56.278 54.840 0.027 0.000 0.747 61 L CB -0.376 41.718 42.059 0.058 0.000 0.896 61 L HN 0.362 nan 8.230 nan 0.000 0.432 62 Q N -0.713 119.087 119.800 0.001 0.000 2.084 62 Q HA -0.239 4.105 4.340 0.005 0.000 0.202 62 Q C 2.387 178.375 176.000 -0.020 0.000 0.978 62 Q CA 1.983 57.775 55.803 -0.018 0.000 0.844 62 Q CB -0.006 28.738 28.738 0.010 0.000 0.898 62 Q HN 0.372 nan 8.270 nan 0.000 0.426 63 S N -0.571 115.130 115.700 0.001 0.000 2.368 63 S HA -0.110 4.364 4.470 0.005 0.000 0.224 63 S C 1.934 176.571 174.600 0.062 0.000 1.029 63 S CA 1.035 59.228 58.200 -0.011 0.000 0.988 63 S CB -0.327 62.882 63.200 0.014 0.000 0.838 63 S HN 0.531 nan 8.310 nan 0.000 0.462 64 A N 1.644 124.535 122.820 0.118 0.000 1.883 64 A HA -0.015 4.308 4.320 0.005 0.000 0.217 64 A C 2.215 179.925 177.584 0.209 0.000 1.186 64 A CA 1.690 53.834 52.037 0.179 0.000 0.624 64 A CB -0.971 18.091 19.000 0.102 0.000 0.822 64 A HN 0.583 nan 8.150 nan 0.000 0.444 65 L N -0.813 120.464 121.223 0.091 0.000 2.083 65 L HA -0.213 4.130 4.340 0.005 0.000 0.209 65 L C 3.096 179.981 176.870 0.026 0.000 1.083 65 L CA 1.075 55.944 54.840 0.048 0.000 0.752 65 L CB -0.574 41.389 42.059 -0.160 0.000 0.899 65 L HN 0.452 nan 8.230 nan 0.000 0.433 66 A N -0.529 122.285 122.820 -0.011 0.000 1.845 66 A HA -0.272 4.052 4.320 0.005 0.000 0.215 66 A C 2.008 179.596 177.584 0.006 0.000 1.195 66 A CA 1.868 53.873 52.037 -0.053 0.000 0.616 66 A CB -1.029 17.898 19.000 -0.122 0.000 0.832 66 A HN 0.447 nan 8.150 nan 0.000 0.443 67 H N -2.900 116.211 119.070 0.069 0.000 2.321 67 H HA -0.258 4.301 4.556 0.005 0.000 0.295 67 H C 1.853 177.282 175.328 0.169 0.000 1.102 67 H CA 2.246 58.351 56.048 0.095 0.000 1.266 67 H CB -0.168 29.646 29.762 0.087 0.000 1.363 67 H HN 0.797 nan 8.280 nan 0.000 0.492 68 W N 1.344 122.715 121.300 0.120 0.000 2.441 68 W HA -0.088 4.574 4.660 0.004 0.000 0.302 68 W C 2.391 178.945 176.519 0.059 0.000 1.191 68 W CA 1.949 59.340 57.345 0.076 0.000 1.327 68 W CB -0.702 28.796 29.460 0.063 0.000 1.128 68 W HN 0.134 nan 8.180 nan 0.000 0.522 69 T N -2.972 111.521 114.554 -0.101 0.000 3.037 69 T HA 0.296 4.649 4.350 0.005 0.000 0.251 69 T C 1.764 176.375 174.700 -0.148 0.000 1.079 69 T CA 0.921 62.840 62.100 -0.303 0.000 1.067 69 T CB -0.350 68.264 68.868 -0.423 0.000 0.948 69 T HN 0.693 nan 8.240 nan 0.000 0.496 70 G N 1.799 110.560 108.800 -0.065 0.000 2.184 70 G HA2 -0.311 3.652 3.960 0.005 0.000 0.264 70 G HA3 -0.311 3.652 3.960 0.005 0.000 0.264 70 G C 0.120 174.971 174.900 -0.081 0.000 0.975 70 G CA 0.307 45.372 45.100 -0.058 0.000 0.642 70 G HN 0.893 nan 8.290 nan 0.000 0.536 71 R N 0.092 120.529 120.500 -0.105 0.000 2.338 71 R HA 0.559 4.902 4.340 0.005 0.000 0.317 71 R C 1.142 177.392 176.300 -0.083 0.000 0.968 71 R CA 0.037 56.075 56.100 -0.102 0.000 0.849 71 R CB 0.869 31.090 30.300 -0.131 0.000 1.128 71 R HN 0.247 nan 8.270 nan 0.000 0.448 72 G N 2.450 111.209 108.800 -0.067 0.000 3.393 72 G HA2 0.051 4.014 3.960 0.005 0.000 0.255 72 G HA3 0.051 4.014 3.960 0.005 0.000 0.255 72 G C -0.069 174.812 174.900 -0.032 0.000 1.097 72 G CA 0.197 45.265 45.100 -0.053 0.000 0.780 72 G HN 0.673 nan 8.290 nan 0.000 0.540 73 T N -2.092 112.442 114.554 -0.034 0.000 2.926 73 T HA 0.676 5.029 4.350 0.005 0.000 0.289 73 T C -0.303 174.399 174.700 0.003 0.000 1.054 73 T CA -0.631 61.462 62.100 -0.011 0.000 1.015 73 T CB 1.999 70.848 68.868 -0.030 0.000 1.167 73 T HN 0.506 nan 8.240 nan 0.000 0.526 74 V N -1.351 118.583 119.914 0.033 0.000 2.630 74 V HA 0.814 4.937 4.120 0.005 0.000 0.305 74 V C -2.672 173.458 176.094 0.060 0.000 1.046 74 V CA -2.651 59.682 62.300 0.054 0.000 0.934 74 V CB 0.942 32.799 31.823 0.057 0.000 1.003 74 V HN 0.914 nan 8.190 nan 0.000 0.451 75 P HA 0.281 nan 4.420 nan 0.000 0.274 75 P C -1.120 176.209 177.300 0.049 0.000 1.231 75 P CA -0.176 62.963 63.100 0.065 0.000 0.790 75 P CB 0.658 32.384 31.700 0.044 0.000 0.951 76 N N 0.717 119.496 118.700 0.132 0.000 2.524 76 N HA 0.345 5.088 4.740 0.005 0.000 0.261 76 N C -1.380 174.265 175.510 0.225 0.000 0.998 76 N CA -0.604 52.517 53.050 0.118 0.000 0.915 76 N CB 0.848 39.423 38.487 0.148 0.000 1.187 76 N HN 0.029 nan 8.380 nan 0.000 0.507 77 V N 3.976 123.883 119.914 -0.012 0.000 2.435 77 V HA 0.510 4.633 4.120 0.005 0.000 0.290 77 V C -0.554 175.439 176.094 -0.168 0.000 1.030 77 V CA -0.394 61.911 62.300 0.009 0.000 0.881 77 V CB 0.750 32.536 31.823 -0.062 0.000 0.983 77 V HN 0.484 nan 8.190 nan 0.000 0.445 78 F N 4.456 124.425 119.950 0.031 0.000 2.508 78 F HA 0.707 5.237 4.527 0.004 0.000 0.325 78 F C -0.017 175.794 175.800 0.018 0.000 1.090 78 F CA -0.637 57.384 58.000 0.034 0.000 0.945 78 F CB 1.921 40.979 39.000 0.097 0.000 1.156 78 F HN 0.232 nan 8.300 nan 0.000 0.463 79 I N 1.528 122.194 120.570 0.161 0.000 2.499 79 I HA 0.409 4.583 4.170 0.005 0.000 0.288 79 I C 0.336 176.525 176.117 0.119 0.000 1.048 79 I CA -0.698 60.666 61.300 0.108 0.000 1.062 79 I CB 1.960 39.986 38.000 0.043 0.000 1.238 79 I HN 0.802 nan 8.210 nan 0.000 0.426 80 G N 4.290 113.157 108.800 0.111 0.000 2.356 80 G HA2 -0.122 3.841 3.960 0.005 0.000 0.296 80 G HA3 -0.122 3.841 3.960 0.005 0.000 0.296 80 G C 1.025 176.010 174.900 0.140 0.000 1.022 80 G CA 0.768 45.930 45.100 0.102 0.000 0.961 80 G HN 1.598 nan 8.290 nan 0.000 0.510 81 G N -1.323 107.595 108.800 0.197 0.000 2.168 81 G HA2 -0.326 3.638 3.960 0.005 0.000 0.263 81 G HA3 -0.326 3.638 3.960 0.005 0.000 0.263 81 G C 0.375 175.509 174.900 0.391 0.000 0.977 81 G CA 1.443 46.701 45.100 0.263 0.000 0.659 81 G HN 1.194 nan 8.290 nan 0.000 0.533 82 K N 0.614 121.199 120.400 0.309 0.000 2.206 82 K HA 0.438 4.761 4.320 0.005 0.000 0.264 82 K C 0.526 177.131 176.600 0.009 0.000 0.967 82 K CA -0.659 55.746 56.287 0.196 0.000 0.844 82 K CB 0.615 33.169 32.500 0.090 0.000 1.099 82 K HN 0.326 nan 8.250 nan 0.000 0.441 83 Q N 3.606 123.267 119.800 -0.232 0.000 2.247 83 Q HA -0.032 4.311 4.340 0.005 0.000 0.288 83 Q C 0.733 176.480 176.000 -0.421 0.000 1.079 83 Q CA 0.053 55.424 55.803 -0.721 0.000 0.932 83 Q CB 0.559 28.934 28.738 -0.606 0.000 1.133 83 Q HN 0.516 nan 8.270 nan 0.000 0.377 84 I N 0.730 121.035 120.570 -0.442 0.000 2.900 84 I HA 0.323 4.497 4.170 0.005 0.000 0.251 84 I C 1.174 177.150 176.117 -0.235 0.000 1.102 84 I CA 1.339 62.491 61.300 -0.247 0.000 1.457 84 I CB -0.890 37.007 38.000 -0.173 0.000 1.285 84 I HN 0.812 nan 8.210 nan 0.000 0.459 85 G N -0.452 108.185 108.800 -0.272 0.000 2.288 85 G HA2 0.275 4.239 3.960 0.005 0.000 0.227 85 G HA3 0.275 4.239 3.960 0.005 0.000 0.227 85 G C -0.278 174.523 174.900 -0.164 0.000 1.339 85 G CA -0.266 44.706 45.100 -0.213 0.000 1.057 85 G HN 0.549 nan 8.290 nan 0.000 0.470 86 G N -1.727 106.995 108.800 -0.131 0.000 2.857 86 G HA2 0.485 4.448 3.960 0.005 0.000 0.217 86 G HA3 0.485 4.448 3.960 0.005 0.000 0.217 86 G C 1.329 176.176 174.900 -0.088 0.000 1.357 86 G CA 1.067 46.103 45.100 -0.106 0.000 1.033 86 G HN 1.544 nan 8.290 nan 0.000 0.571 87 C N -0.632 118.622 119.300 -0.078 0.000 2.436 87 C HA -0.045 4.419 4.460 0.005 0.000 0.277 87 C C 2.572 177.537 174.990 -0.042 0.000 1.241 87 C CA 1.976 60.976 59.018 -0.031 0.000 1.721 87 C CB -1.124 26.648 27.740 0.053 0.000 2.043 87 C HN 0.668 nan 8.230 nan 0.000 0.472 88 D N 0.286 120.638 120.400 -0.080 0.000 2.104 88 D HA -0.109 4.535 4.640 0.005 0.000 0.194 88 D C 2.338 178.607 176.300 -0.052 0.000 0.994 88 D CA 2.174 56.136 54.000 -0.062 0.000 0.830 88 D CB -0.812 39.931 40.800 -0.095 0.000 0.959 88 D HN 0.553 nan 8.370 nan 0.000 0.452 89 T N 0.398 114.909 114.554 -0.071 0.000 2.665 89 T HA -0.138 4.215 4.350 0.005 0.000 0.268 89 T C 2.244 176.915 174.700 -0.049 0.000 1.035 89 T CA 1.245 63.305 62.100 -0.067 0.000 1.151 89 T CB -0.574 68.239 68.868 -0.091 0.000 0.862 89 T HN -0.010 nan 8.240 nan 0.000 0.438 90 V N 1.043 120.925 119.914 -0.052 0.000 2.307 90 V HA -0.133 3.990 4.120 0.005 0.000 0.245 90 V C 2.723 178.817 176.094 -0.000 0.000 1.045 90 V CA 1.216 63.491 62.300 -0.042 0.000 1.024 90 V CB -0.719 31.061 31.823 -0.072 0.000 0.651 90 V HN 0.313 nan 8.190 nan 0.000 0.449 91 V N 0.492 120.409 119.914 0.005 0.000 2.287 91 V HA -0.271 3.853 4.120 0.005 0.000 0.248 91 V C 2.625 178.754 176.094 0.058 0.000 1.053 91 V CA 2.398 64.724 62.300 0.043 0.000 1.027 91 V CB -0.670 31.174 31.823 0.035 0.000 0.646 91 V HN 0.715 nan 8.190 nan 0.000 0.447 92 E N 0.559 120.772 120.200 0.021 0.000 2.106 92 E HA -0.234 4.119 4.350 0.005 0.000 0.192 92 E C 2.199 178.804 176.600 0.008 0.000 0.984 92 E CA 1.313 57.718 56.400 0.008 0.000 0.806 92 E CB -0.114 29.580 29.700 -0.009 0.000 0.750 92 E HN 0.573 nan 8.360 nan 0.000 0.458 93 K N -0.292 120.117 120.400 0.014 0.000 2.032 93 K HA -0.218 4.105 4.320 0.005 0.000 0.209 93 K C 2.347 178.976 176.600 0.048 0.000 1.048 93 K CA 1.776 58.074 56.287 0.018 0.000 0.927 93 K CB -0.468 32.039 32.500 0.012 0.000 0.712 93 K HN 0.235 nan 8.250 nan 0.000 0.441 94 H N 1.005 120.059 119.070 -0.027 0.000 2.353 94 H HA -0.154 4.405 4.556 0.004 0.000 0.300 94 H C 2.182 177.501 175.328 -0.016 0.000 1.090 94 H CA 2.007 58.041 56.048 -0.022 0.000 1.327 94 H CB -0.045 29.703 29.762 -0.024 0.000 1.383 94 H HN 0.095 nan 8.280 nan 0.000 0.508 95 Q N 1.212 120.955 119.800 -0.096 0.000 2.061 95 Q HA -0.169 4.175 4.340 0.005 0.000 0.204 95 Q C 1.728 177.654 176.000 -0.123 0.000 0.984 95 Q CA 2.183 57.906 55.803 -0.134 0.000 0.846 95 Q CB -0.242 28.467 28.738 -0.048 0.000 0.902 95 Q HN 0.703 nan 8.270 nan 0.000 0.421 96 R N -0.477 119.979 120.500 -0.074 0.000 2.547 96 R HA 0.171 4.514 4.340 0.005 0.000 0.258 96 R C -0.336 175.930 176.300 -0.056 0.000 1.115 96 R CA 0.727 56.792 56.100 -0.057 0.000 1.152 96 R CB -0.686 29.594 30.300 -0.034 0.000 1.221 96 R HN 0.298 nan 8.270 nan 0.000 0.539 97 N N 0.333 118.978 118.700 -0.091 0.000 2.828 97 N HA -0.194 4.549 4.740 0.005 0.000 0.248 97 N C -0.197 175.304 175.510 -0.015 0.000 1.044 97 N CA 1.337 54.345 53.050 -0.071 0.000 0.851 97 N CB -0.669 37.782 38.487 -0.060 0.000 1.136 97 N HN 0.588 nan 8.380 nan 0.000 0.572 98 E N -0.394 119.806 120.200 -0.000 0.000 2.489 98 E HA 0.058 4.411 4.350 0.005 0.000 0.193 98 E C 1.496 178.115 176.600 0.033 0.000 1.057 98 E CA 0.244 56.651 56.400 0.011 0.000 0.866 98 E CB 0.262 29.963 29.700 0.001 0.000 0.916 98 E HN 0.378 nan 8.360 nan 0.000 0.500 99 L N 0.159 121.427 121.223 0.076 0.000 2.200 99 L HA 0.028 4.372 4.340 0.005 0.000 0.200 99 L C 1.857 178.771 176.870 0.073 0.000 1.072 99 L CA 0.743 55.633 54.840 0.082 0.000 0.787 99 L CB -0.048 42.083 42.059 0.119 0.000 0.957 99 L HN 0.076 nan 8.230 nan 0.000 0.459 100 L N 0.433 121.724 121.223 0.114 0.000 2.043 100 L HA -0.112 4.231 4.340 0.005 0.000 0.212 100 L C -0.595 176.301 176.870 0.044 0.000 1.075 100 L CA 2.111 56.997 54.840 0.077 0.000 0.752 100 L CB -1.689 40.427 42.059 0.095 0.000 0.891 100 L HN 0.180 nan 8.230 nan 0.000 0.432 101 P HA -0.221 nan 4.420 nan 0.000 0.208 101 P C 2.132 179.446 177.300 0.023 0.000 1.180 101 P CA 1.510 64.625 63.100 0.025 0.000 0.935 101 P CB -0.085 31.627 31.700 0.019 0.000 0.785 102 L N -1.596 119.639 121.223 0.021 0.000 2.058 102 L HA -0.283 4.061 4.340 0.005 0.000 0.226 102 L C 2.601 179.485 176.870 0.023 0.000 1.089 102 L CA 1.774 56.625 54.840 0.019 0.000 0.799 102 L CB -1.332 40.735 42.059 0.013 0.000 0.900 102 L HN -0.009 nan 8.230 nan 0.000 0.442 103 L N -1.206 120.030 121.223 0.022 0.000 2.042 103 L HA -0.267 4.076 4.340 0.005 0.000 0.210 103 L C 2.695 179.581 176.870 0.028 0.000 1.076 103 L CA 1.419 56.273 54.840 0.023 0.000 0.749 103 L CB -0.489 41.579 42.059 0.015 0.000 0.893 103 L HN 0.355 nan 8.230 nan 0.000 0.432 104 Q N -0.341 119.475 119.800 0.027 0.000 2.079 104 Q HA -0.254 4.089 4.340 0.005 0.000 0.200 104 Q C 1.863 177.877 176.000 0.024 0.000 0.974 104 Q CA 1.949 57.767 55.803 0.025 0.000 0.840 104 Q CB -0.124 28.628 28.738 0.024 0.000 0.898 104 Q HN 0.440 nan 8.270 nan 0.000 0.430 105 D N -0.068 120.347 120.400 0.024 0.000 2.123 105 D HA -0.161 4.482 4.640 0.005 0.000 0.196 105 D C 1.604 177.921 176.300 0.028 0.000 0.992 105 D CA 1.398 55.413 54.000 0.024 0.000 0.833 105 D CB 0.008 40.822 40.800 0.024 0.000 0.954 105 D HN 0.271 nan 8.370 nan 0.000 0.455 106 A N -0.134 122.706 122.820 0.032 0.000 2.067 106 A HA 0.411 4.734 4.320 0.005 0.000 0.217 106 A C 1.386 178.992 177.584 0.036 0.000 1.156 106 A CA 0.889 52.949 52.037 0.038 0.000 0.683 106 A CB -0.458 18.570 19.000 0.047 0.000 0.808 106 A HN 0.354 nan 8.150 nan 0.000 0.455 107 A N 0.000 122.839 122.820 0.031 0.000 2.254 107 A HA 0.000 4.323 4.320 0.005 0.000 0.244 107 A CA 0.000 52.054 52.037 0.028 0.000 0.836 107 A CB 0.000 19.017 19.000 0.028 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486