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 3pyn_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.295 176.300 -0.008 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 N N 5.005 123.700 118.700 -0.007 0.000 2.383 9 N HA -0.016 4.724 4.740 -0.000 0.000 0.295 9 N C -0.280 175.227 175.510 -0.005 0.000 1.281 9 N CA 0.301 53.347 53.050 -0.008 0.000 1.048 9 N CB 0.185 38.668 38.487 -0.006 0.000 1.455 9 N HN 0.139 nan 8.380 nan 0.000 0.488 10 L N 1.365 122.585 121.223 -0.006 0.000 2.410 10 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 10 L C 0.618 177.488 176.870 0.001 0.000 1.152 10 L CA 0.382 55.220 54.840 -0.002 0.000 0.855 10 L CB 0.540 42.597 42.059 -0.003 0.000 1.129 10 L HN 0.418 nan 8.230 nan 0.000 0.463 11 S N 4.366 120.069 115.700 0.005 0.000 2.942 11 S HA 0.110 4.580 4.470 -0.000 0.000 0.244 11 S C 1.641 176.251 174.600 0.017 0.000 1.011 11 S CA 0.411 58.617 58.200 0.010 0.000 1.102 11 S CB -0.427 62.779 63.200 0.010 0.000 0.812 11 S HN 0.836 nan 8.310 nan 0.000 0.486 12 A N 0.727 123.556 122.820 0.016 0.000 2.172 12 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 12 A C 1.755 179.368 177.584 0.048 0.000 1.154 12 A CA 0.755 52.808 52.037 0.026 0.000 0.701 12 A CB -0.336 18.676 19.000 0.019 0.000 0.789 12 A HN 0.467 nan 8.150 nan 0.000 0.465 13 L N 0.224 121.470 121.223 0.039 0.000 2.043 13 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 13 L C 2.345 179.269 176.870 0.091 0.000 1.075 13 L CA 2.290 57.171 54.840 0.068 0.000 0.752 13 L CB -0.852 41.228 42.059 0.035 0.000 0.891 13 L HN 0.504 nan 8.230 nan 0.000 0.432 14 K N -0.722 119.711 120.400 0.054 0.000 2.074 14 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 14 K C 2.342 178.969 176.600 0.044 0.000 1.048 14 K CA 1.250 57.562 56.287 0.041 0.000 0.926 14 K CB 0.042 32.558 32.500 0.026 0.000 0.713 14 K HN 0.100 nan 8.250 nan 0.000 0.444 15 R N -0.154 120.378 120.500 0.053 0.000 2.092 15 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 15 R C 2.309 178.647 176.300 0.064 0.000 1.119 15 R CA 1.237 57.366 56.100 0.048 0.000 0.970 15 R CB -0.848 29.481 30.300 0.047 0.000 0.864 15 R HN 0.531 nan 8.270 nan 0.000 0.440 16 H N 0.946 120.017 119.070 0.002 0.000 2.307 16 H HA 0.014 4.570 4.556 -0.000 0.000 0.303 16 H C 1.690 177.020 175.328 0.002 0.000 1.073 16 H CA 1.447 57.497 56.048 0.002 0.000 1.338 16 H CB 0.290 30.053 29.762 0.002 0.000 1.389 16 H HN 0.038 nan 8.280 nan 0.000 0.503 17 R N 0.332 120.862 120.500 0.051 0.000 2.159 17 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 17 R C 2.639 178.904 176.300 -0.057 0.000 1.131 17 R CA 1.371 57.465 56.100 -0.010 0.000 0.982 17 R CB -0.054 30.277 30.300 0.051 0.000 0.868 17 R HN 0.564 nan 8.270 nan 0.000 0.453 18 Q N -0.102 119.675 119.800 -0.039 0.000 2.079 18 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 18 Q C 2.273 178.232 176.000 -0.067 0.000 0.974 18 Q CA 1.794 57.575 55.803 -0.038 0.000 0.840 18 Q CB 0.027 28.756 28.738 -0.015 0.000 0.898 18 Q HN 0.396 nan 8.270 nan 0.000 0.430 19 S N 0.577 116.214 115.700 -0.105 0.000 2.419 19 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 19 S C 1.955 176.468 174.600 -0.144 0.000 1.016 19 S CA 0.622 58.751 58.200 -0.118 0.000 0.974 19 S CB -0.449 62.670 63.200 -0.136 0.000 0.786 19 S HN 0.247 nan 8.310 nan 0.000 0.492 20 L N 1.096 122.200 121.223 -0.198 0.000 1.976 20 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 20 L C 2.877 179.698 176.870 -0.082 0.000 1.071 20 L CA 1.792 56.541 54.840 -0.152 0.000 0.746 20 L CB -0.578 41.392 42.059 -0.148 0.000 0.890 20 L HN 0.305 nan 8.230 nan 0.000 0.432 21 K N -0.244 120.118 120.400 -0.065 0.000 2.063 21 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 21 K C 2.287 178.864 176.600 -0.038 0.000 1.048 21 K CA 1.414 57.677 56.287 -0.040 0.000 0.928 21 K CB -0.196 32.286 32.500 -0.030 0.000 0.713 21 K HN 0.136 nan 8.250 nan 0.000 0.442 22 R N 1.007 121.482 120.500 -0.043 0.000 2.073 22 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 22 R C 2.399 178.677 176.300 -0.036 0.000 1.134 22 R CA 1.417 57.496 56.100 -0.035 0.000 0.952 22 R CB -0.112 30.168 30.300 -0.033 0.000 0.850 22 R HN 0.109 nan 8.270 nan 0.000 0.433 23 R N 0.333 120.806 120.500 -0.045 0.000 2.132 23 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 23 R C 1.973 178.254 176.300 -0.031 0.000 1.125 23 R CA 2.003 58.079 56.100 -0.039 0.000 0.914 23 R CB -0.576 29.695 30.300 -0.049 0.000 0.845 23 R HN 0.182 nan 8.270 nan 0.000 0.431 24 L N 1.001 122.205 121.223 -0.031 0.000 2.051 24 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 24 L C 2.713 179.570 176.870 -0.023 0.000 1.076 24 L CA 2.048 56.873 54.840 -0.024 0.000 0.758 24 L CB -1.328 40.718 42.059 -0.023 0.000 0.890 24 L HN 0.424 nan 8.230 nan 0.000 0.433 25 R N 0.914 121.399 120.500 -0.025 0.000 2.096 25 R HA -0.182 4.158 4.340 -0.000 0.000 0.229 25 R C 2.081 178.366 176.300 -0.025 0.000 1.134 25 R CA 2.177 58.263 56.100 -0.023 0.000 0.917 25 R CB -0.250 30.036 30.300 -0.024 0.000 0.832 25 R HN 0.669 nan 8.270 nan 0.000 0.430 26 N N 0.117 118.800 118.700 -0.029 0.000 2.331 26 N HA -0.182 4.558 4.740 -0.000 0.000 0.180 26 N C 1.745 177.238 175.510 -0.028 0.000 1.019 26 N CA 0.606 53.636 53.050 -0.033 0.000 0.881 26 N CB -0.229 38.234 38.487 -0.039 0.000 0.972 26 N HN 0.234 nan 8.380 nan 0.000 0.435 27 K N 1.465 121.850 120.400 -0.024 0.000 2.057 27 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 27 K C 2.167 178.756 176.600 -0.018 0.000 1.049 27 K CA 1.332 57.607 56.287 -0.020 0.000 0.931 27 K CB -0.171 32.319 32.500 -0.018 0.000 0.714 27 K HN 0.226 nan 8.250 nan 0.000 0.440 28 A N 1.696 124.505 122.820 -0.018 0.000 1.877 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 28 A C 1.964 179.538 177.584 -0.017 0.000 1.186 28 A CA 1.566 53.593 52.037 -0.016 0.000 0.620 28 A CB -0.327 18.664 19.000 -0.015 0.000 0.822 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 K N -0.669 119.718 120.400 -0.021 0.000 2.148 29 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 29 K C 2.107 178.693 176.600 -0.023 0.000 1.050 29 K CA 1.383 57.657 56.287 -0.023 0.000 0.942 29 K CB -0.080 32.403 32.500 -0.028 0.000 0.724 29 K HN 0.288 nan 8.250 nan 0.000 0.446 30 K N 1.516 121.902 120.400 -0.023 0.000 2.057 30 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 30 K C 2.003 178.594 176.600 -0.016 0.000 1.050 30 K CA 2.008 58.282 56.287 -0.022 0.000 0.935 30 K CB -0.362 32.125 32.500 -0.022 0.000 0.715 30 K HN 0.111 nan 8.250 nan 0.000 0.439 31 S N -0.346 115.346 115.700 -0.014 0.000 2.428 31 S HA 0.009 4.479 4.470 -0.000 0.000 0.230 31 S C 2.170 176.764 174.600 -0.011 0.000 1.014 31 S CA 0.757 58.951 58.200 -0.011 0.000 0.957 31 S CB -0.413 62.782 63.200 -0.010 0.000 0.784 31 S HN 0.317 nan 8.310 nan 0.000 0.499 32 A N 2.439 125.252 122.820 -0.012 0.000 1.972 32 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 32 A C 2.154 179.731 177.584 -0.011 0.000 1.169 32 A CA 1.418 53.448 52.037 -0.011 0.000 0.635 32 A CB -0.679 18.313 19.000 -0.012 0.000 0.810 32 A HN 0.527 nan 8.150 nan 0.000 0.446 33 I N 0.141 120.704 120.570 -0.013 0.000 2.179 33 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 33 I C 2.206 178.318 176.117 -0.009 0.000 1.088 33 I CA 1.676 62.969 61.300 -0.012 0.000 1.357 33 I CB -1.499 36.493 38.000 -0.014 0.000 1.051 33 I HN 0.367 nan 8.210 nan 0.000 0.409 34 K N 0.927 121.322 120.400 -0.009 0.000 1.991 34 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 34 K C 2.125 178.721 176.600 -0.006 0.000 1.049 34 K CA 2.403 58.686 56.287 -0.007 0.000 0.932 34 K CB -0.710 31.786 32.500 -0.007 0.000 0.717 34 K HN 0.493 nan 8.250 nan 0.000 0.441 35 T N 0.775 115.326 114.554 -0.006 0.000 2.759 35 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 35 T C 1.900 176.597 174.700 -0.005 0.000 1.042 35 T CA 0.874 62.971 62.100 -0.005 0.000 1.140 35 T CB -0.209 68.656 68.868 -0.005 0.000 0.864 35 T HN -0.049 nan 8.240 nan 0.000 0.455 36 L N 1.319 122.539 121.223 -0.005 0.000 2.093 36 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 36 L C 2.964 179.832 176.870 -0.004 0.000 1.085 36 L CA 1.458 56.295 54.840 -0.005 0.000 0.755 36 L CB -1.576 40.480 42.059 -0.006 0.000 0.904 36 L HN 0.366 nan 8.230 nan 0.000 0.435 37 S N -0.072 115.625 115.700 -0.005 0.000 2.368 37 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 37 S C 1.917 176.515 174.600 -0.003 0.000 1.030 37 S CA 1.282 59.480 58.200 -0.004 0.000 0.999 37 S CB -0.044 63.153 63.200 -0.004 0.000 0.844 37 S HN 0.412 nan 8.310 nan 0.000 0.459 38 K N 1.265 121.663 120.400 -0.003 0.000 2.025 38 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 38 K C 2.199 178.797 176.600 -0.003 0.000 1.049 38 K CA 1.015 57.301 56.287 -0.003 0.000 0.933 38 K CB -0.131 32.367 32.500 -0.003 0.000 0.714 38 K HN 0.168 nan 8.250 nan 0.000 0.438 39 K N 0.688 121.086 120.400 -0.003 0.000 2.209 39 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 39 K C 1.931 178.530 176.600 -0.002 0.000 1.048 39 K CA 1.018 57.303 56.287 -0.003 0.000 0.940 39 K CB 0.009 32.507 32.500 -0.003 0.000 0.729 39 K HN 0.172 nan 8.250 nan 0.000 0.451 40 A N 0.339 123.158 122.820 -0.002 0.000 1.840 40 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 40 A C 2.148 179.731 177.584 -0.002 0.000 1.198 40 A CA 1.288 53.324 52.037 -0.002 0.000 0.608 40 A CB -0.657 18.341 19.000 -0.002 0.000 0.839 40 A HN 0.117 nan 8.150 nan 0.000 0.443 41 V N 0.577 120.490 119.914 -0.002 0.000 2.469 41 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 41 V C 2.751 178.844 176.094 -0.001 0.000 1.064 41 V CA 2.457 64.756 62.300 -0.001 0.000 1.066 41 V CB -0.874 30.948 31.823 -0.001 0.000 0.667 41 V HN 0.760 nan 8.190 nan 0.000 0.461 42 Q N 0.805 120.604 119.800 -0.001 0.000 1.975 42 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 42 Q C 2.004 178.004 176.000 -0.001 0.000 0.990 42 Q CA 2.181 57.983 55.803 -0.001 0.000 0.845 42 Q CB -0.686 28.051 28.738 -0.002 0.000 0.913 42 Q HN 0.597 nan 8.270 nan 0.000 0.420 43 L N 0.061 121.283 121.223 -0.001 0.000 2.191 43 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 43 L C 2.413 179.282 176.870 -0.001 0.000 1.103 43 L CA 0.829 55.668 54.840 -0.001 0.000 0.769 43 L CB -0.835 41.223 42.059 -0.001 0.000 0.908 43 L HN 0.346 nan 8.230 nan 0.000 0.438 44 A N -0.675 122.144 122.820 -0.001 0.000 1.930 44 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 44 A C 2.350 179.934 177.584 -0.001 0.000 1.175 44 A CA 1.327 53.363 52.037 -0.001 0.000 0.627 44 A CB -0.343 18.657 19.000 -0.001 0.000 0.815 44 A HN 0.351 nan 8.150 nan 0.000 0.443 45 Q N -0.320 119.480 119.800 -0.001 0.000 2.163 45 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 45 Q C 1.914 177.913 176.000 -0.001 0.000 0.954 45 Q CA 1.494 57.296 55.803 -0.001 0.000 0.851 45 Q CB -0.224 28.514 28.738 -0.001 0.000 0.928 45 Q HN 0.820 nan 8.270 nan 0.000 0.459 46 E N -0.980 119.219 120.200 -0.001 0.000 2.187 46 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 46 E C 0.665 177.265 176.600 -0.001 0.000 1.004 46 E CA 1.310 57.709 56.400 -0.001 0.000 0.813 46 E CB -0.028 29.672 29.700 -0.001 0.000 0.736 46 E HN 0.566 nan 8.360 nan 0.000 0.468 47 G N -0.027 108.772 108.800 -0.001 0.000 2.296 47 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.188 47 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.188 47 G C -0.032 174.868 174.900 -0.001 0.000 1.000 47 G CA -0.004 45.096 45.100 -0.001 0.000 0.672 47 G HN 0.154 nan 8.290 nan 0.000 0.483 48 K N 0.146 120.545 120.400 -0.001 0.000 2.107 48 K HA 0.740 5.060 4.320 -0.000 0.000 0.251 48 K C 1.006 177.606 176.600 -0.001 0.000 1.012 48 K CA 0.152 56.438 56.287 -0.001 0.000 0.920 48 K CB 1.672 34.172 32.500 -0.001 0.000 1.033 48 K HN 0.364 nan 8.250 nan 0.000 0.478 49 A N 0.870 123.689 122.820 -0.001 0.000 1.852 49 A HA -0.050 4.270 4.320 -0.000 0.000 0.205 49 A C 1.832 179.416 177.584 -0.001 0.000 1.757 49 A CA 0.119 52.156 52.037 -0.001 0.000 1.088 49 A CB -0.307 18.693 19.000 -0.001 0.000 1.079 49 A HN 0.869 nan 8.150 nan 0.000 0.524 50 E N 1.568 121.767 120.200 -0.001 0.000 2.077 50 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 50 E C 1.510 178.109 176.600 -0.001 0.000 0.989 50 E CA 1.623 58.023 56.400 -0.001 0.000 0.800 50 E CB -0.540 29.160 29.700 -0.001 0.000 0.746 50 E HN 0.782 nan 8.360 nan 0.000 0.452 51 E N 0.973 121.172 120.200 -0.001 0.000 2.230 51 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 51 E C 2.212 178.812 176.600 -0.001 0.000 0.987 51 E CA 0.558 56.958 56.400 -0.001 0.000 0.841 51 E CB -0.080 29.619 29.700 -0.001 0.000 0.783 51 E HN 0.328 nan 8.360 nan 0.000 0.481 52 A N 2.300 125.119 122.820 -0.001 0.000 1.858 52 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 52 A C 2.304 179.888 177.584 -0.001 0.000 1.190 52 A CA 1.151 53.188 52.037 -0.001 0.000 0.617 52 A CB -0.763 18.236 19.000 -0.001 0.000 0.827 52 A HN 0.198 nan 8.150 nan 0.000 0.443 53 L N -0.591 120.632 121.223 -0.001 0.000 2.056 53 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 53 L C 2.615 179.485 176.870 -0.001 0.000 1.078 53 L CA 1.829 56.668 54.840 -0.001 0.000 0.749 53 L CB -0.421 41.637 42.059 -0.001 0.000 0.901 53 L HN 0.509 nan 8.230 nan 0.000 0.433 54 K N 0.701 121.100 120.400 -0.001 0.000 2.020 54 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 54 K C 2.061 178.659 176.600 -0.002 0.000 1.050 54 K CA 1.884 58.170 56.287 -0.002 0.000 0.929 54 K CB -0.133 32.366 32.500 -0.002 0.000 0.714 54 K HN 0.062 nan 8.250 nan 0.000 0.443 55 I N 1.448 122.016 120.570 -0.002 0.000 2.226 55 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 55 I C 2.453 178.568 176.117 -0.003 0.000 1.100 55 I CA 1.221 62.520 61.300 -0.003 0.000 1.374 55 I CB -0.385 37.614 38.000 -0.003 0.000 1.057 55 I HN 0.368 nan 8.210 nan 0.000 0.413 56 M N -0.260 119.339 119.600 -0.002 0.000 2.202 56 M HA -0.276 4.204 4.480 -0.000 0.000 0.262 56 M C 2.378 178.677 176.300 -0.002 0.000 1.063 56 M CA 1.689 56.988 55.300 -0.002 0.000 1.097 56 M CB -0.154 32.445 32.600 -0.002 0.000 1.382 56 M HN 0.099 nan 8.290 nan 0.000 0.413 57 R N 0.255 120.754 120.500 -0.002 0.000 2.064 57 R HA -0.130 4.210 4.340 -0.000 0.000 0.228 57 R C 2.242 178.541 176.300 -0.003 0.000 1.144 57 R CA 1.938 58.037 56.100 -0.002 0.000 0.932 57 R CB -0.509 29.790 30.300 -0.002 0.000 0.833 57 R HN 0.301 nan 8.270 nan 0.000 0.429 58 K N 0.092 120.490 120.400 -0.003 0.000 2.152 58 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 58 K C 1.841 178.438 176.600 -0.005 0.000 1.048 58 K CA 1.456 57.740 56.287 -0.004 0.000 0.933 58 K CB -0.074 32.423 32.500 -0.004 0.000 0.721 58 K HN 0.235 nan 8.250 nan 0.000 0.447 59 A N 1.438 124.255 122.820 -0.005 0.000 1.841 59 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 59 A C 2.078 179.659 177.584 -0.006 0.000 1.195 59 A CA 1.533 53.566 52.037 -0.006 0.000 0.611 59 A CB -0.731 18.266 19.000 -0.005 0.000 0.835 59 A HN 0.477 nan 8.150 nan 0.000 0.443 60 E N 0.384 120.582 120.200 -0.004 0.000 2.147 60 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 60 E C 2.214 178.811 176.600 -0.004 0.000 1.005 60 E CA 1.651 58.049 56.400 -0.003 0.000 0.810 60 E CB -0.226 29.473 29.700 -0.002 0.000 0.736 60 E HN 0.525 nan 8.360 nan 0.000 0.460 61 S N 0.240 115.937 115.700 -0.004 0.000 2.338 61 S HA -0.105 4.365 4.470 -0.000 0.000 0.218 61 S C 2.248 176.843 174.600 -0.008 0.000 1.032 61 S CA 1.009 59.206 58.200 -0.005 0.000 0.999 61 S CB -0.426 62.772 63.200 -0.005 0.000 0.905 61 S HN 0.414 nan 8.310 nan 0.000 0.439 62 L N 0.934 122.151 121.223 -0.009 0.000 2.261 62 L HA -0.079 4.261 4.340 -0.000 0.000 0.216 62 L C 2.149 179.009 176.870 -0.017 0.000 1.114 62 L CA 0.978 55.810 54.840 -0.013 0.000 0.777 62 L CB -0.342 41.709 42.059 -0.013 0.000 0.910 62 L HN 0.463 nan 8.230 nan 0.000 0.440 63 I N -0.392 120.170 120.570 -0.014 0.000 2.113 63 I HA -0.342 3.828 4.170 -0.000 0.000 0.238 63 I C 1.994 178.099 176.117 -0.019 0.000 1.070 63 I CA 1.668 62.958 61.300 -0.016 0.000 1.332 63 I CB -0.483 37.511 38.000 -0.009 0.000 1.044 63 I HN 0.306 nan 8.210 nan 0.000 0.402 64 D N 0.790 121.183 120.400 -0.012 0.000 2.219 64 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 64 D C 2.072 178.362 176.300 -0.016 0.000 0.970 64 D CA 0.806 54.801 54.000 -0.008 0.000 0.851 64 D CB -0.129 40.671 40.800 -0.000 0.000 0.943 64 D HN 0.293 nan 8.370 nan 0.000 0.488 65 K N 1.284 121.673 120.400 -0.019 0.000 1.978 65 K HA -0.097 4.223 4.320 -0.000 0.000 0.214 65 K C 2.110 178.686 176.600 -0.040 0.000 1.049 65 K CA 1.071 57.345 56.287 -0.023 0.000 0.939 65 K CB -0.558 31.930 32.500 -0.020 0.000 0.721 65 K HN 0.058 nan 8.250 nan 0.000 0.441 66 A N 0.988 123.777 122.820 -0.051 0.000 2.168 66 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 66 A C 2.187 179.690 177.584 -0.136 0.000 1.152 66 A CA 1.489 53.477 52.037 -0.081 0.000 0.716 66 A CB -0.376 18.582 19.000 -0.070 0.000 0.794 66 A HN 0.337 nan 8.150 nan 0.000 0.465 67 A N 0.196 122.955 122.820 -0.102 0.000 2.015 67 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 67 A C 2.046 179.552 177.584 -0.131 0.000 1.163 67 A CA 1.503 53.470 52.037 -0.117 0.000 0.646 67 A CB -0.265 18.722 19.000 -0.021 0.000 0.806 67 A HN 0.553 nan 8.150 nan 0.000 0.448 68 K N -0.005 120.356 120.400 -0.066 0.000 2.001 68 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 68 K C 1.510 178.090 176.600 -0.033 0.000 1.048 68 K CA 0.706 56.995 56.287 0.004 0.000 0.932 68 K CB -0.570 31.933 32.500 0.005 0.000 0.715 68 K HN 0.430 nan 8.250 nan 0.000 0.437 69 G N 0.334 109.064 108.800 -0.117 0.000 2.647 69 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.271 69 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.271 69 G C 0.421 175.168 174.900 -0.255 0.000 1.300 69 G CA -0.378 44.655 45.100 -0.111 0.000 0.997 69 G HN 0.133 nan 8.290 nan 0.000 0.533 70 S N -0.609 115.039 115.700 -0.087 0.000 2.607 70 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 70 S C 1.908 176.450 174.600 -0.097 0.000 0.969 70 S CA 0.772 58.968 58.200 -0.007 0.000 0.927 70 S CB -0.184 63.054 63.200 0.064 0.000 0.772 70 S HN 0.639 nan 8.310 nan 0.000 0.533 71 T N 2.360 116.802 114.554 -0.186 0.000 5.270 71 T HA 0.054 4.404 4.350 -0.000 0.000 0.226 71 T C 0.730 175.343 174.700 -0.145 0.000 0.799 71 T CA -0.048 61.974 62.100 -0.131 0.000 2.020 71 T CB -0.336 68.462 68.868 -0.115 0.000 1.350 71 T HN 0.241 nan 8.240 nan 0.000 0.268 72 L N 2.230 123.371 121.223 -0.137 0.000 2.433 72 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 72 L C 0.177 176.968 176.870 -0.131 0.000 1.128 72 L CA -0.116 54.672 54.840 -0.086 0.000 0.875 72 L CB 0.093 42.119 42.059 -0.056 0.000 1.171 72 L HN 0.481 nan 8.230 nan 0.000 0.463 73 H N 4.778 123.847 119.070 -0.002 0.000 3.315 73 H HA 0.548 5.104 4.556 0.000 0.000 0.280 73 H C -0.133 175.194 175.328 -0.002 0.000 1.664 73 H CA -0.582 55.465 56.048 -0.002 0.000 1.531 73 H CB 1.062 30.823 29.762 -0.002 0.000 1.673 73 H HN 0.464 nan 8.280 nan 0.000 0.857 74 K N -0.132 120.382 120.400 0.190 0.000 1.903 74 K HA -0.220 4.100 4.320 -0.000 0.000 0.489 74 K C 0.894 177.530 176.600 0.060 0.000 1.748 74 K CA 1.145 57.476 56.287 0.074 0.000 0.898 74 K CB -1.241 31.288 32.500 0.049 0.000 1.381 74 K HN 0.883 nan 8.250 nan 0.000 0.745 75 N N 0.834 119.555 118.700 0.035 0.000 2.550 75 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 75 N C 1.349 176.874 175.510 0.025 0.000 1.110 75 N CA 1.295 54.361 53.050 0.026 0.000 0.912 75 N CB -0.346 38.150 38.487 0.016 0.000 0.968 75 N HN 0.559 nan 8.380 nan 0.000 0.448 76 A N 0.652 123.490 122.820 0.031 0.000 2.076 76 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 76 A C 2.393 179.988 177.584 0.018 0.000 1.160 76 A CA 1.446 53.497 52.037 0.024 0.000 0.653 76 A CB -0.622 18.395 19.000 0.028 0.000 0.801 76 A HN 0.470 nan 8.150 nan 0.000 0.455 77 A N -0.349 122.485 122.820 0.024 0.000 1.929 77 A HA 0.298 4.618 4.320 -0.000 0.000 0.216 77 A C 2.430 180.021 177.584 0.011 0.000 1.176 77 A CA 1.585 53.630 52.037 0.014 0.000 0.628 77 A CB -0.761 18.251 19.000 0.021 0.000 0.816 77 A HN 0.912 nan 8.150 nan 0.000 0.444 78 A N -0.222 122.607 122.820 0.014 0.000 1.897 78 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 78 A C 2.201 179.789 177.584 0.007 0.000 1.181 78 A CA 1.344 53.387 52.037 0.010 0.000 0.620 78 A CB -0.484 18.523 19.000 0.011 0.000 0.821 78 A HN 0.487 nan 8.150 nan 0.000 0.443 79 R N -0.679 119.826 120.500 0.008 0.000 2.113 79 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 79 R C 2.504 178.807 176.300 0.004 0.000 1.142 79 R CA 1.741 57.844 56.100 0.006 0.000 0.953 79 R CB -0.284 30.020 30.300 0.007 0.000 0.860 79 R HN 0.409 nan 8.270 nan 0.000 0.438 80 R N 0.865 121.366 120.500 0.003 0.000 2.082 80 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 80 R C 2.166 178.467 176.300 0.000 0.000 1.136 80 R CA 1.618 57.718 56.100 0.000 0.000 0.935 80 R CB -0.593 29.706 30.300 -0.002 0.000 0.842 80 R HN 0.297 nan 8.270 nan 0.000 0.430 81 K N 0.936 121.336 120.400 0.001 0.000 2.009 81 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 81 K C 2.395 178.995 176.600 0.001 0.000 1.049 81 K CA 2.091 58.379 56.287 0.001 0.000 0.929 81 K CB -0.307 32.194 32.500 0.002 0.000 0.714 81 K HN 0.284 nan 8.250 nan 0.000 0.440 82 S N 1.522 117.223 115.700 0.002 0.000 2.359 82 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 82 S C 2.041 176.642 174.600 0.002 0.000 1.038 82 S CA 1.215 59.416 58.200 0.002 0.000 1.051 82 S CB -0.522 62.680 63.200 0.003 0.000 0.944 82 S HN 0.252 nan 8.310 nan 0.000 0.433 83 R N 0.581 121.082 120.500 0.002 0.000 2.152 83 R HA 0.121 4.461 4.340 -0.000 0.000 0.232 83 R C 2.406 178.706 176.300 0.000 0.000 1.117 83 R CA 0.929 57.029 56.100 0.001 0.000 0.981 83 R CB -0.566 29.735 30.300 0.001 0.000 0.870 83 R HN 0.364 nan 8.270 nan 0.000 0.451 84 L N 1.610 122.833 121.223 0.000 0.000 1.950 84 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 84 L C 2.341 179.211 176.870 -0.000 0.000 1.079 84 L CA 2.009 56.849 54.840 -0.001 0.000 0.754 84 L CB -0.824 41.234 42.059 -0.001 0.000 0.889 84 L HN 0.221 nan 8.230 nan 0.000 0.433 85 M N -0.912 118.688 119.600 -0.000 0.000 2.202 85 M HA -0.221 4.259 4.480 -0.000 0.000 0.262 85 M C 2.237 178.537 176.300 0.000 0.000 1.063 85 M CA 1.938 57.238 55.300 -0.000 0.000 1.097 85 M CB -0.960 31.640 32.600 0.000 0.000 1.382 85 M HN 0.214 nan 8.290 nan 0.000 0.413 86 R N 1.185 121.685 120.500 0.000 0.000 2.105 86 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 86 R C 2.094 178.394 176.300 0.000 0.000 1.135 86 R CA 1.987 58.087 56.100 0.001 0.000 0.967 86 R CB -0.135 30.165 30.300 0.001 0.000 0.861 86 R HN 0.295 nan 8.270 nan 0.000 0.442 87 K N -0.034 120.366 120.400 0.000 0.000 2.062 87 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 87 K C 1.865 178.465 176.600 -0.000 0.000 1.051 87 K CA 1.330 57.617 56.287 -0.000 0.000 0.941 87 K CB -0.123 32.377 32.500 -0.000 0.000 0.719 87 K HN 0.057 nan 8.250 nan 0.000 0.440 88 V N 0.922 120.836 119.914 -0.000 0.000 2.343 88 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 88 V C 2.483 178.576 176.094 -0.000 0.000 1.051 88 V CA 2.008 64.308 62.300 -0.000 0.000 1.036 88 V CB -0.496 31.327 31.823 -0.001 0.000 0.654 88 V HN 0.350 nan 8.190 nan 0.000 0.451 89 R N -0.209 120.291 120.500 -0.000 0.000 2.105 89 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 89 R C 2.357 178.657 176.300 -0.000 0.000 1.135 89 R CA 1.803 57.903 56.100 -0.000 0.000 0.967 89 R CB -0.149 30.151 30.300 0.000 0.000 0.861 89 R HN 0.604 nan 8.270 nan 0.000 0.442 90 Q N -0.100 119.700 119.800 0.000 0.000 2.230 90 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 90 Q C 2.155 178.155 176.000 -0.000 0.000 0.963 90 Q CA 0.913 56.716 55.803 0.000 0.000 0.866 90 Q CB 0.139 28.877 28.738 0.000 0.000 0.931 90 Q HN 0.398 nan 8.270 nan 0.000 0.452 91 L N 0.097 121.320 121.223 -0.000 0.000 2.072 91 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 91 L C 2.119 178.988 176.870 -0.000 0.000 1.079 91 L CA 0.824 55.664 54.840 -0.000 0.000 0.752 91 L CB -0.259 41.799 42.059 -0.000 0.000 0.906 91 L HN 0.263 nan 8.230 nan 0.000 0.436 92 L N -0.203 121.020 121.223 -0.000 0.000 2.275 92 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 92 L C 2.544 179.414 176.870 -0.000 0.000 1.119 92 L CA 0.624 55.464 54.840 -0.000 0.000 0.790 92 L CB -0.545 41.514 42.059 -0.000 0.000 0.919 92 L HN 0.354 nan 8.230 nan 0.000 0.443 93 E N 1.842 122.042 120.200 -0.000 0.000 2.401 93 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 93 E C 0.984 177.584 176.600 -0.000 0.000 1.023 93 E CA 0.656 57.056 56.400 -0.000 0.000 0.859 93 E CB 0.152 29.852 29.700 0.000 0.000 0.780 93 E HN 0.381 nan 8.360 nan 0.000 0.523 94 A N 0.437 123.257 122.820 -0.000 0.000 3.026 94 A HA 0.449 4.769 4.320 -0.000 0.000 0.272 94 A C 1.175 178.759 177.584 -0.000 0.000 1.782 94 A CA 0.829 52.866 52.037 -0.000 0.000 1.451 94 A CB -0.952 18.048 19.000 -0.000 0.000 1.081 94 A HN 0.414 nan 8.150 nan 0.000 0.611 95 A N 0.469 123.289 122.820 -0.000 0.000 4.284 95 A HA -0.154 4.166 4.320 -0.000 0.000 0.264 95 A C 1.623 179.207 177.584 -0.000 0.000 0.856 95 A CA 1.736 53.773 52.037 -0.000 0.000 1.165 95 A CB -2.156 16.844 19.000 -0.000 0.000 1.059 95 A HN 2.187 nan 8.150 nan 0.000 0.803 96 G N -1.476 107.324 108.800 -0.000 0.000 2.606 96 G HA2 0.653 4.613 3.960 -0.000 0.000 0.252 96 G HA3 0.653 4.613 3.960 -0.000 0.000 0.252 96 G C -0.011 174.889 174.900 -0.000 0.000 1.206 96 G CA 0.490 45.590 45.100 -0.000 0.000 0.861 96 G HN 2.073 nan 8.290 nan 0.000 0.561 97 A N 1.053 123.873 122.820 -0.000 0.000 2.422 97 A HA 0.741 5.061 4.320 -0.000 0.000 0.302 97 A C -2.636 174.948 177.584 -0.000 0.000 1.041 97 A CA -1.436 50.601 52.037 -0.000 0.000 0.708 97 A CB 1.708 20.708 19.000 -0.000 0.000 1.257 97 A HN 0.432 nan 8.150 nan 0.000 0.414 98 P HA 0.007 nan 4.420 nan 0.000 0.231 98 P C 0.884 178.184 177.300 -0.000 0.000 1.210 98 P CA 0.394 63.494 63.100 -0.000 0.000 1.332 98 P CB -0.181 31.519 31.700 -0.000 0.000 1.594 99 L N 1.435 122.658 121.223 -0.000 0.000 1.955 99 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 99 L C 1.087 177.957 176.870 -0.000 0.000 1.072 99 L CA 1.395 56.235 54.840 -0.000 0.000 0.755 99 L CB -0.326 41.733 42.059 -0.000 0.000 0.888 99 L HN 0.208 nan 8.230 nan 0.000 0.432 100 I N -0.522 120.048 120.570 -0.000 0.000 2.412 100 I HA 0.202 4.372 4.170 -0.000 0.000 0.296 100 I C 0.869 176.985 176.117 -0.000 0.000 0.987 100 I CA -0.277 61.023 61.300 -0.000 0.000 1.180 100 I CB 1.351 39.351 38.000 -0.000 0.000 1.340 100 I HN -0.086 nan 8.210 nan 0.000 0.455 101 G N 5.310 114.110 108.800 -0.000 0.000 2.843 101 G HA2 0.339 4.299 3.960 -0.000 0.000 0.275 101 G HA3 0.339 4.299 3.960 -0.000 0.000 0.275 101 G C 0.727 175.627 174.900 -0.000 0.000 0.709 101 G CA 0.072 45.172 45.100 -0.000 0.000 2.089 101 G HN 0.861 nan 8.290 nan 0.000 0.571 102 G N 1.247 110.047 108.800 -0.000 0.000 2.522 102 G HA2 0.321 4.281 3.960 -0.000 0.000 0.223 102 G HA3 0.321 4.281 3.960 -0.000 0.000 0.223 102 G C 1.528 176.428 174.900 -0.000 0.000 1.565 102 G CA 0.265 45.365 45.100 -0.000 0.000 1.053 102 G HN 0.550 nan 8.290 nan 0.000 0.547 103 G N -1.007 107.793 108.800 -0.000 0.000 2.509 103 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 103 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 103 G C 0.746 175.646 174.900 0.000 0.000 1.124 103 G CA 0.055 45.155 45.100 -0.000 0.000 0.776 103 G HN 0.301 nan 8.290 nan 0.000 0.547 104 L N 1.687 122.910 121.223 0.000 0.000 2.350 104 L HA 0.335 4.675 4.340 -0.000 0.000 0.275 104 L C 0.327 177.197 176.870 0.000 0.000 1.099 104 L CA -0.602 54.238 54.840 0.000 0.000 0.808 104 L CB 1.674 43.733 42.059 0.000 0.000 1.149 104 L HN 0.083 nan 8.230 nan 0.000 0.442 105 S N 1.864 117.564 115.700 0.001 0.000 2.404 105 S HA 0.619 5.089 4.470 -0.000 0.000 0.309 105 S C 0.178 174.778 174.600 0.000 0.000 1.076 105 S CA -0.918 57.282 58.200 0.001 0.000 1.095 105 S CB 1.308 64.508 63.200 0.001 0.000 0.972 105 S HN 0.701 nan 8.310 nan 0.000 0.484 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486