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 1hnx_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 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 1.011 119.707 118.700 -0.007 0.000 2.467 9 N HA -0.167 4.573 4.740 0.000 0.000 0.294 9 N C -1.467 174.041 175.510 -0.002 0.000 1.361 9 N CA 0.444 53.490 53.050 -0.005 0.000 0.665 9 N CB -0.211 38.273 38.487 -0.005 0.000 0.939 9 N HN 0.337 nan 8.380 nan 0.000 0.520 10 L N 2.293 123.515 121.223 -0.001 0.000 2.297 10 L HA 0.206 4.546 4.340 0.000 0.000 0.277 10 L C 1.346 178.218 176.870 0.005 0.000 1.040 10 L CA 0.105 54.946 54.840 0.002 0.000 0.867 10 L CB 0.778 42.840 42.059 0.004 0.000 1.244 10 L HN 0.403 nan 8.230 nan 0.000 0.433 11 S N 3.200 118.903 115.700 0.005 0.000 2.461 11 S HA -0.191 4.279 4.470 0.000 0.000 0.249 11 S C 1.625 176.232 174.600 0.013 0.000 1.012 11 S CA 1.361 59.565 58.200 0.007 0.000 0.982 11 S CB -0.118 63.086 63.200 0.007 0.000 0.764 11 S HN 0.773 nan 8.310 nan 0.000 0.506 12 A N 0.317 123.145 122.820 0.014 0.000 2.223 12 A HA 0.268 4.588 4.320 0.000 0.000 0.222 12 A C 1.521 179.123 177.584 0.030 0.000 1.317 12 A CA 0.149 52.198 52.037 0.020 0.000 0.985 12 A CB -0.607 18.403 19.000 0.018 0.000 0.858 12 A HN 0.480 nan 8.150 nan 0.000 0.496 13 L N -1.187 120.052 121.223 0.027 0.000 2.240 13 L HA -0.076 4.264 4.340 0.000 0.000 0.211 13 L C 2.427 179.334 176.870 0.062 0.000 1.106 13 L CA 1.138 55.999 54.840 0.035 0.000 0.793 13 L CB -0.171 41.895 42.059 0.011 0.000 0.927 13 L HN 0.530 nan 8.230 nan 0.000 0.446 14 K N -0.099 120.327 120.400 0.043 0.000 2.107 14 K HA -0.264 4.056 4.320 0.000 0.000 0.211 14 K C 2.285 178.915 176.600 0.050 0.000 1.049 14 K CA 1.425 57.736 56.287 0.041 0.000 0.927 14 K CB 0.040 32.555 32.500 0.025 0.000 0.714 14 K HN 0.136 nan 8.250 nan 0.000 0.452 15 R N -0.091 120.440 120.500 0.050 0.000 2.083 15 R HA -0.167 4.173 4.340 0.000 0.000 0.237 15 R C 2.373 178.703 176.300 0.049 0.000 1.137 15 R CA 1.552 57.676 56.100 0.040 0.000 0.951 15 R CB -1.180 29.142 30.300 0.036 0.000 0.851 15 R HN 0.536 nan 8.270 nan 0.000 0.434 16 H N 1.114 120.185 119.070 0.001 0.000 2.319 16 H HA -0.074 4.482 4.556 0.000 0.000 0.299 16 H C 2.080 177.408 175.328 0.000 0.000 1.092 16 H CA 1.817 57.866 56.048 0.001 0.000 1.302 16 H CB 0.114 29.876 29.762 0.001 0.000 1.373 16 H HN 0.084 nan 8.280 nan 0.000 0.497 17 R N 0.112 120.713 120.500 0.168 0.000 2.115 17 R HA -0.208 4.132 4.340 0.000 0.000 0.239 17 R C 2.770 179.086 176.300 0.025 0.000 1.133 17 R CA 2.517 58.678 56.100 0.101 0.000 0.935 17 R CB -0.060 30.281 30.300 0.068 0.000 0.853 17 R HN 0.614 nan 8.270 nan 0.000 0.433 18 Q N -0.202 119.602 119.800 0.007 0.000 2.020 18 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 18 Q C 2.188 178.160 176.000 -0.046 0.000 0.982 18 Q CA 1.743 57.538 55.803 -0.014 0.000 0.838 18 Q CB -0.481 28.252 28.738 -0.008 0.000 0.899 18 Q HN 0.393 nan 8.270 nan 0.000 0.423 19 S N 1.988 117.640 115.700 -0.080 0.000 2.390 19 S HA -0.236 4.234 4.470 0.000 0.000 0.234 19 S C 2.111 176.631 174.600 -0.133 0.000 1.063 19 S CA 1.558 59.682 58.200 -0.127 0.000 1.108 19 S CB -0.874 62.194 63.200 -0.220 0.000 0.975 19 S HN 0.371 nan 8.310 nan 0.000 0.442 20 L N 1.186 122.313 121.223 -0.161 0.000 1.990 20 L HA -0.193 4.147 4.340 0.000 0.000 0.213 20 L C 2.936 179.776 176.870 -0.051 0.000 1.072 20 L CA 2.206 56.985 54.840 -0.101 0.000 0.755 20 L CB -0.751 41.280 42.059 -0.046 0.000 0.889 20 L HN 0.420 nan 8.230 nan 0.000 0.432 21 K N 0.103 120.482 120.400 -0.034 0.000 1.969 21 K HA -0.208 4.112 4.320 0.000 0.000 0.216 21 K C 2.157 178.740 176.600 -0.029 0.000 1.048 21 K CA 1.598 57.871 56.287 -0.023 0.000 0.948 21 K CB -0.335 32.156 32.500 -0.015 0.000 0.726 21 K HN 0.185 nan 8.250 nan 0.000 0.442 22 R N 0.716 121.196 120.500 -0.034 0.000 2.140 22 R HA -0.238 4.102 4.340 0.000 0.000 0.250 22 R C 2.492 178.769 176.300 -0.038 0.000 1.150 22 R CA 1.977 58.056 56.100 -0.035 0.000 0.966 22 R CB -0.395 29.883 30.300 -0.037 0.000 0.869 22 R HN 0.248 nan 8.270 nan 0.000 0.445 23 R N 0.737 121.211 120.500 -0.044 0.000 2.088 23 R HA -0.193 4.147 4.340 0.000 0.000 0.232 23 R C 2.181 178.462 176.300 -0.031 0.000 1.136 23 R CA 1.853 57.928 56.100 -0.041 0.000 0.926 23 R CB -0.567 29.703 30.300 -0.050 0.000 0.837 23 R HN 0.174 nan 8.270 nan 0.000 0.429 24 L N 1.357 122.564 121.223 -0.027 0.000 2.189 24 L HA -0.173 4.167 4.340 0.000 0.000 0.214 24 L C 2.412 179.270 176.870 -0.020 0.000 1.097 24 L CA 1.838 56.666 54.840 -0.019 0.000 0.764 24 L CB -0.576 41.474 42.059 -0.015 0.000 0.900 24 L HN 0.222 nan 8.230 nan 0.000 0.436 25 R N -0.529 119.957 120.500 -0.024 0.000 2.055 25 R HA -0.098 4.242 4.340 0.000 0.000 0.228 25 R C 2.183 178.466 176.300 -0.028 0.000 1.143 25 R CA 1.618 57.703 56.100 -0.025 0.000 0.945 25 R CB -0.310 29.974 30.300 -0.028 0.000 0.841 25 R HN 0.426 nan 8.270 nan 0.000 0.429 26 N N 1.067 119.747 118.700 -0.033 0.000 2.043 26 N HA -0.246 4.494 4.740 0.000 0.000 0.193 26 N C 1.551 177.045 175.510 -0.027 0.000 1.037 26 N CA 1.547 54.576 53.050 -0.035 0.000 0.851 26 N CB -0.390 38.075 38.487 -0.037 0.000 1.027 26 N HN 0.289 nan 8.380 nan 0.000 0.422 27 K N 1.196 121.583 120.400 -0.023 0.000 2.052 27 K HA -0.180 4.140 4.320 0.000 0.000 0.215 27 K C 1.922 178.512 176.600 -0.016 0.000 1.053 27 K CA 1.839 58.115 56.287 -0.018 0.000 0.934 27 K CB -0.179 32.311 32.500 -0.016 0.000 0.717 27 K HN 0.131 nan 8.250 nan 0.000 0.450 28 A N 1.228 124.038 122.820 -0.016 0.000 1.969 28 A HA -0.124 4.196 4.320 0.000 0.000 0.218 28 A C 1.936 179.511 177.584 -0.015 0.000 1.169 28 A CA 1.473 53.501 52.037 -0.014 0.000 0.635 28 A CB -0.279 18.713 19.000 -0.013 0.000 0.810 28 A HN 0.367 nan 8.150 nan 0.000 0.445 29 K N 0.018 120.406 120.400 -0.020 0.000 2.057 29 K HA -0.121 4.199 4.320 0.000 0.000 0.206 29 K C 1.995 178.584 176.600 -0.019 0.000 1.050 29 K CA 1.504 57.778 56.287 -0.022 0.000 0.935 29 K CB -0.182 32.300 32.500 -0.030 0.000 0.715 29 K HN 0.432 nan 8.250 nan 0.000 0.439 30 K N 0.652 121.042 120.400 -0.018 0.000 2.025 30 K HA -0.045 4.275 4.320 0.000 0.000 0.207 30 K C 2.354 178.948 176.600 -0.010 0.000 1.049 30 K CA 1.237 57.515 56.287 -0.014 0.000 0.933 30 K CB -0.110 32.382 32.500 -0.013 0.000 0.714 30 K HN -0.020 nan 8.250 nan 0.000 0.438 31 S N 1.333 117.027 115.700 -0.010 0.000 2.380 31 S HA -0.266 4.204 4.470 0.000 0.000 0.229 31 S C 2.145 176.741 174.600 -0.007 0.000 1.043 31 S CA 1.534 59.730 58.200 -0.008 0.000 1.038 31 S CB -0.421 62.774 63.200 -0.007 0.000 0.872 31 S HN 0.471 nan 8.310 nan 0.000 0.456 32 A N 1.776 124.591 122.820 -0.008 0.000 1.859 32 A HA -0.140 4.180 4.320 0.000 0.000 0.217 32 A C 2.044 179.624 177.584 -0.006 0.000 1.198 32 A CA 1.659 53.692 52.037 -0.007 0.000 0.629 32 A CB -0.937 18.058 19.000 -0.009 0.000 0.830 32 A HN 0.472 nan 8.150 nan 0.000 0.446 33 I N -0.459 120.107 120.570 -0.007 0.000 2.044 33 I HA -0.385 3.785 4.170 0.000 0.000 0.234 33 I C 2.532 178.647 176.117 -0.004 0.000 1.031 33 I CA 2.273 63.570 61.300 -0.006 0.000 1.305 33 I CB -0.743 37.253 38.000 -0.007 0.000 1.026 33 I HN 0.363 nan 8.210 nan 0.000 0.392 34 K N 0.256 120.653 120.400 -0.004 0.000 2.049 34 K HA -0.256 4.064 4.320 0.000 0.000 0.219 34 K C 2.096 178.694 176.600 -0.003 0.000 1.056 34 K CA 2.587 58.872 56.287 -0.003 0.000 0.946 34 K CB -0.701 31.797 32.500 -0.003 0.000 0.723 34 K HN 0.364 nan 8.250 nan 0.000 0.453 35 T N 1.878 116.430 114.554 -0.003 0.000 2.635 35 T HA -0.163 4.187 4.350 0.000 0.000 0.267 35 T C 1.869 176.567 174.700 -0.003 0.000 1.040 35 T CA 1.373 63.471 62.100 -0.003 0.000 1.156 35 T CB -0.266 68.600 68.868 -0.003 0.000 0.863 35 T HN 0.146 nan 8.240 nan 0.000 0.430 36 L N 0.687 121.909 121.223 -0.003 0.000 2.042 36 L HA -0.136 4.204 4.340 0.000 0.000 0.210 36 L C 2.866 179.735 176.870 -0.002 0.000 1.076 36 L CA 1.116 55.955 54.840 -0.002 0.000 0.749 36 L CB -0.558 41.499 42.059 -0.003 0.000 0.893 36 L HN 0.279 nan 8.230 nan 0.000 0.432 37 S N -0.111 115.588 115.700 -0.002 0.000 2.359 37 S HA -0.226 4.244 4.470 0.000 0.000 0.224 37 S C 1.874 176.473 174.600 -0.001 0.000 1.035 37 S CA 1.455 59.654 58.200 -0.001 0.000 1.018 37 S CB -0.158 63.041 63.200 -0.001 0.000 0.876 37 S HN 0.388 nan 8.310 nan 0.000 0.448 38 K N 1.319 121.719 120.400 -0.001 0.000 2.009 38 K HA -0.128 4.192 4.320 0.000 0.000 0.210 38 K C 2.260 178.859 176.600 -0.001 0.000 1.049 38 K CA 1.228 57.515 56.287 -0.001 0.000 0.929 38 K CB -0.233 32.266 32.500 -0.001 0.000 0.714 38 K HN 0.229 nan 8.250 nan 0.000 0.440 39 K N 0.941 121.340 120.400 -0.001 0.000 2.052 39 K HA -0.267 4.053 4.320 0.000 0.000 0.215 39 K C 2.158 178.757 176.600 -0.001 0.000 1.053 39 K CA 1.789 58.076 56.287 -0.001 0.000 0.934 39 K CB -0.209 32.290 32.500 -0.001 0.000 0.717 39 K HN 0.196 nan 8.250 nan 0.000 0.450 40 A N 0.565 123.385 122.820 -0.001 0.000 1.845 40 A HA -0.119 4.201 4.320 0.000 0.000 0.215 40 A C 2.296 179.880 177.584 -0.000 0.000 1.195 40 A CA 1.805 53.842 52.037 -0.000 0.000 0.616 40 A CB -0.876 18.124 19.000 -0.000 0.000 0.832 40 A HN 0.190 nan 8.150 nan 0.000 0.443 41 V N 0.221 120.135 119.914 -0.000 0.000 2.317 41 V HA -0.334 3.786 4.120 0.000 0.000 0.251 41 V C 2.819 178.913 176.094 -0.000 0.000 1.065 41 V CA 2.331 64.631 62.300 -0.000 0.000 1.049 41 V CB -0.815 31.008 31.823 -0.000 0.000 0.651 41 V HN 0.576 nan 8.190 nan 0.000 0.450 42 Q N -0.425 119.375 119.800 -0.000 0.000 2.030 42 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 42 Q C 2.266 178.266 176.000 -0.000 0.000 0.986 42 Q CA 1.995 57.798 55.803 -0.000 0.000 0.843 42 Q CB -0.430 28.308 28.738 -0.000 0.000 0.904 42 Q HN 0.624 nan 8.270 nan 0.000 0.420 43 L N -0.211 121.011 121.223 -0.000 0.000 1.955 43 L HA -0.223 4.117 4.340 0.000 0.000 0.213 43 L C 2.543 179.413 176.870 -0.000 0.000 1.072 43 L CA 1.380 56.220 54.840 -0.000 0.000 0.755 43 L CB -1.056 41.002 42.059 -0.000 0.000 0.888 43 L HN 0.154 nan 8.230 nan 0.000 0.432 44 A N -0.544 122.276 122.820 -0.000 0.000 1.971 44 A HA -0.329 3.991 4.320 0.000 0.000 0.222 44 A C 2.298 179.882 177.584 0.000 0.000 1.182 44 A CA 2.188 54.225 52.037 0.000 0.000 0.649 44 A CB -0.701 18.299 19.000 0.000 0.000 0.818 44 A HN 0.533 nan 8.150 nan 0.000 0.458 45 Q N 0.347 120.147 119.800 0.000 0.000 1.975 45 Q HA -0.219 4.121 4.340 0.000 0.000 0.205 45 Q C 1.532 177.531 176.000 -0.000 0.000 0.990 45 Q CA 2.384 58.188 55.803 0.000 0.000 0.845 45 Q CB -0.497 28.241 28.738 -0.000 0.000 0.913 45 Q HN 0.818 nan 8.270 nan 0.000 0.420 46 E N -0.815 119.385 120.200 -0.000 0.000 2.505 46 E HA 0.148 4.498 4.350 0.000 0.000 0.197 46 E C 0.951 177.551 176.600 -0.000 0.000 1.111 46 E CA 0.417 56.816 56.400 -0.000 0.000 0.887 46 E CB -0.307 29.392 29.700 -0.000 0.000 0.913 46 E HN 0.645 nan 8.360 nan 0.000 0.517 47 G N 2.089 110.889 108.800 -0.000 0.000 2.189 47 G HA2 -0.393 3.567 3.960 0.000 0.000 0.267 47 G HA3 -0.393 3.567 3.960 0.000 0.000 0.267 47 G C 0.260 175.160 174.900 -0.000 0.000 0.975 47 G CA 0.294 45.394 45.100 -0.000 0.000 0.644 47 G HN 0.306 nan 8.290 nan 0.000 0.537 48 K N 1.242 121.642 120.400 -0.000 0.000 1.981 48 K HA 0.437 4.757 4.320 0.000 0.000 0.220 48 K C 1.961 178.561 176.600 -0.000 0.000 1.176 48 K CA 0.143 56.430 56.287 -0.000 0.000 1.181 48 K CB 0.050 32.550 32.500 -0.000 0.000 1.218 48 K HN 0.501 nan 8.250 nan 0.000 0.260 49 A N 3.166 125.986 122.820 -0.000 0.000 1.877 49 A HA -0.317 4.003 4.320 0.000 0.000 0.218 49 A C 1.858 179.442 177.584 -0.000 0.000 1.301 49 A CA 1.719 53.756 52.037 -0.000 0.000 0.699 49 A CB -0.431 18.569 19.000 0.000 0.000 0.844 49 A HN 0.777 nan 8.150 nan 0.000 0.464 50 E N -0.621 119.579 120.200 -0.000 0.000 2.094 50 E HA -0.335 4.015 4.350 0.000 0.000 0.232 50 E C 2.045 178.645 176.600 -0.000 0.000 1.055 50 E CA 2.239 58.639 56.400 -0.000 0.000 0.923 50 E CB -0.460 29.240 29.700 -0.000 0.000 0.815 50 E HN 0.881 nan 8.360 nan 0.000 0.502 51 E N 0.482 120.682 120.200 -0.000 0.000 2.160 51 E HA -0.195 4.155 4.350 0.000 0.000 0.195 51 E C 2.036 178.635 176.600 -0.000 0.000 0.991 51 E CA 1.090 57.490 56.400 -0.000 0.000 0.810 51 E CB -0.253 29.447 29.700 -0.000 0.000 0.742 51 E HN 0.274 nan 8.360 nan 0.000 0.466 52 A N 1.822 124.642 122.820 -0.000 0.000 1.908 52 A HA -0.145 4.175 4.320 0.000 0.000 0.218 52 A C 2.287 179.871 177.584 -0.000 0.000 1.181 52 A CA 1.479 53.516 52.037 -0.000 0.000 0.627 52 A CB -0.666 18.334 19.000 -0.000 0.000 0.818 52 A HN 0.259 nan 8.150 nan 0.000 0.445 53 L N -1.078 120.145 121.223 -0.000 0.000 2.023 53 L HA -0.139 4.201 4.340 0.000 0.000 0.205 53 L C 2.557 179.427 176.870 -0.000 0.000 1.073 53 L CA 1.569 56.409 54.840 0.000 0.000 0.745 53 L CB -0.485 41.574 42.059 0.000 0.000 0.900 53 L HN 0.295 nan 8.230 nan 0.000 0.435 54 K N 0.326 120.725 120.400 -0.000 0.000 2.077 54 K HA -0.243 4.077 4.320 0.000 0.000 0.213 54 K C 2.031 178.631 176.600 -0.000 0.000 1.051 54 K CA 1.806 58.093 56.287 -0.000 0.000 0.929 54 K CB -0.338 32.162 32.500 -0.000 0.000 0.715 54 K HN 0.265 nan 8.250 nan 0.000 0.451 55 I N 0.513 121.082 120.570 -0.001 0.000 2.202 55 I HA -0.282 3.888 4.170 0.000 0.000 0.242 55 I C 2.627 178.744 176.117 -0.001 0.000 1.091 55 I CA 0.830 62.129 61.300 -0.001 0.000 1.368 55 I CB -0.224 37.775 38.000 -0.001 0.000 1.058 55 I HN 0.296 nan 8.210 nan 0.000 0.410 56 M N 0.809 120.409 119.600 -0.000 0.000 2.110 56 M HA -0.340 4.140 4.480 0.000 0.000 0.257 56 M C 2.529 178.829 176.300 -0.000 0.000 1.071 56 M CA 2.161 57.461 55.300 -0.000 0.000 1.096 56 M CB -0.239 32.361 32.600 0.000 0.000 1.300 56 M HN 0.063 nan 8.290 nan 0.000 0.411 57 R N 0.541 121.041 120.500 0.000 0.000 2.133 57 R HA -0.196 4.144 4.340 0.000 0.000 0.245 57 R C 2.048 178.348 176.300 -0.000 0.000 1.137 57 R CA 2.275 58.375 56.100 0.000 0.000 0.947 57 R CB -0.752 29.549 30.300 0.000 0.000 0.865 57 R HN 0.456 nan 8.270 nan 0.000 0.437 58 K N -0.200 120.200 120.400 -0.001 0.000 2.015 58 K HA -0.206 4.114 4.320 0.000 0.000 0.216 58 K C 2.183 178.782 176.600 -0.002 0.000 1.052 58 K CA 1.720 58.006 56.287 -0.002 0.000 0.937 58 K CB -0.451 32.048 32.500 -0.002 0.000 0.719 58 K HN 0.271 nan 8.250 nan 0.000 0.446 59 A N 1.677 124.496 122.820 -0.001 0.000 1.881 59 A HA -0.339 3.981 4.320 0.000 0.000 0.219 59 A C 2.130 179.714 177.584 -0.001 0.000 1.215 59 A CA 2.228 54.264 52.037 -0.002 0.000 0.648 59 A CB -0.855 18.145 19.000 -0.001 0.000 0.832 59 A HN 0.516 nan 8.150 nan 0.000 0.455 60 E N -0.496 119.704 120.200 0.000 0.000 2.019 60 E HA -0.274 4.076 4.350 0.000 0.000 0.208 60 E C 2.218 178.818 176.600 0.001 0.000 1.030 60 E CA 1.939 58.340 56.400 0.001 0.000 0.856 60 E CB -0.380 29.322 29.700 0.002 0.000 0.781 60 E HN 0.566 nan 8.360 nan 0.000 0.471 61 S N 0.164 115.864 115.700 0.000 0.000 2.422 61 S HA -0.265 4.205 4.470 0.000 0.000 0.248 61 S C 2.069 176.667 174.600 -0.002 0.000 1.069 61 S CA 2.103 60.303 58.200 -0.000 0.000 1.214 61 S CB -0.752 62.448 63.200 -0.001 0.000 1.122 61 S HN 0.403 nan 8.310 nan 0.000 0.432 62 L N 1.113 122.334 121.223 -0.004 0.000 2.030 62 L HA -0.219 4.121 4.340 0.000 0.000 0.222 62 L C 2.531 179.396 176.870 -0.008 0.000 1.082 62 L CA 2.429 57.265 54.840 -0.007 0.000 0.785 62 L CB -1.512 40.543 42.059 -0.007 0.000 0.895 62 L HN 0.523 nan 8.230 nan 0.000 0.439 63 I N -0.377 120.190 120.570 -0.005 0.000 2.076 63 I HA -0.339 3.831 4.170 0.000 0.000 0.237 63 I C 2.277 178.394 176.117 0.000 0.000 1.059 63 I CA 1.567 62.865 61.300 -0.003 0.000 1.317 63 I CB -0.557 37.444 38.000 0.002 0.000 1.037 63 I HN 0.290 nan 8.210 nan 0.000 0.398 64 D N 0.937 121.340 120.400 0.005 0.000 2.228 64 D HA -0.186 4.454 4.640 0.000 0.000 0.203 64 D C 2.127 178.432 176.300 0.008 0.000 0.988 64 D CA 1.335 55.341 54.000 0.011 0.000 0.864 64 D CB -0.024 40.782 40.800 0.010 0.000 0.928 64 D HN 0.434 nan 8.370 nan 0.000 0.469 65 K N 0.275 120.673 120.400 -0.003 0.000 2.137 65 K HA 0.079 4.399 4.320 0.000 0.000 0.202 65 K C 2.179 178.760 176.600 -0.032 0.000 1.052 65 K CA 0.664 56.944 56.287 -0.012 0.000 0.961 65 K CB 0.060 32.552 32.500 -0.013 0.000 0.741 65 K HN -0.047 nan 8.250 nan 0.000 0.452 66 A N 1.649 124.448 122.820 -0.034 0.000 1.978 66 A HA -0.124 4.196 4.320 0.000 0.000 0.220 66 A C 2.255 179.784 177.584 -0.091 0.000 1.170 66 A CA 1.884 53.887 52.037 -0.057 0.000 0.636 66 A CB -0.538 18.439 19.000 -0.039 0.000 0.810 66 A HN 0.325 nan 8.150 nan 0.000 0.448 67 A N -1.224 121.574 122.820 -0.037 0.000 2.169 67 A HA 0.132 4.452 4.320 0.000 0.000 0.212 67 A C 1.900 179.511 177.584 0.045 0.000 1.153 67 A CA 1.628 53.676 52.037 0.018 0.000 0.756 67 A CB -0.223 18.826 19.000 0.081 0.000 0.813 67 A HN 0.370 nan 8.150 nan 0.000 0.471 68 K N 0.479 120.868 120.400 -0.019 0.000 2.001 68 K HA 0.029 4.349 4.320 0.000 0.000 0.208 68 K C 1.305 177.873 176.600 -0.053 0.000 1.048 68 K CA 1.336 57.633 56.287 0.017 0.000 0.932 68 K CB -0.714 31.783 32.500 -0.004 0.000 0.715 68 K HN 0.391 nan 8.250 nan 0.000 0.437 69 G N -1.154 107.516 108.800 -0.218 0.000 2.525 69 G HA2 0.178 4.138 3.960 0.000 0.000 0.287 69 G HA3 0.178 4.138 3.960 0.000 0.000 0.287 69 G C -0.101 174.276 174.900 -0.872 0.000 1.350 69 G CA 0.036 44.946 45.100 -0.315 0.000 1.039 69 G HN 0.266 nan 8.290 nan 0.000 0.513 70 S N -1.189 114.187 115.700 -0.541 0.000 2.840 70 S HA 0.089 4.559 4.470 0.000 0.000 0.235 70 S C 1.333 175.784 174.600 -0.248 0.000 0.968 70 S CA 0.542 58.469 58.200 -0.456 0.000 1.026 70 S CB -0.211 62.976 63.200 -0.021 0.000 0.788 70 S HN 0.437 nan 8.310 nan 0.000 0.487 71 T N 2.047 116.439 114.554 -0.270 0.000 2.739 71 T HA 0.199 4.549 4.350 0.000 0.000 0.246 71 T C 1.618 176.273 174.700 -0.075 0.000 1.058 71 T CA 0.543 62.568 62.100 -0.125 0.000 1.184 71 T CB -0.306 68.500 68.868 -0.104 0.000 0.887 71 T HN 0.279 nan 8.240 nan 0.000 0.408 72 L N -0.817 120.362 121.223 -0.073 0.000 2.116 72 L HA 0.151 4.491 4.340 0.000 0.000 0.200 72 L C 0.333 177.255 176.870 0.086 0.000 1.084 72 L CA 0.473 55.313 54.840 0.001 0.000 0.766 72 L CB -0.331 41.730 42.059 0.004 0.000 0.930 72 L HN 0.456 nan 8.230 nan 0.000 0.453 73 H N 1.364 120.431 119.070 -0.004 0.000 3.723 73 H HA -0.165 4.391 4.556 -0.000 0.000 0.259 73 H C 0.158 175.485 175.328 -0.003 0.000 0.647 73 H CA 0.531 56.576 56.048 -0.004 0.000 0.756 73 H CB -0.036 29.724 29.762 -0.004 0.000 1.290 73 H HN 0.364 nan 8.280 nan 0.000 0.292 74 K N 0.502 120.964 120.400 0.102 0.000 4.398 74 K HA -0.224 4.096 4.320 0.000 0.000 0.278 74 K C 1.059 177.676 176.600 0.029 0.000 1.613 74 K CA 0.872 57.172 56.287 0.021 0.000 0.649 74 K CB -1.318 31.181 32.500 -0.001 0.000 0.845 74 K HN 0.570 nan 8.250 nan 0.000 0.613 75 N N 1.437 120.147 118.700 0.017 0.000 2.416 75 N HA 0.044 4.784 4.740 0.000 0.000 0.177 75 N C 1.735 177.256 175.510 0.018 0.000 1.036 75 N CA 1.225 54.283 53.050 0.014 0.000 0.901 75 N CB -0.310 38.181 38.487 0.006 0.000 0.976 75 N HN 0.523 nan 8.380 nan 0.000 0.444 76 A N 1.717 124.553 122.820 0.026 0.000 1.892 76 A HA -0.093 4.227 4.320 0.000 0.000 0.218 76 A C 2.472 180.069 177.584 0.023 0.000 1.188 76 A CA 2.088 54.139 52.037 0.025 0.000 0.631 76 A CB -0.902 18.119 19.000 0.034 0.000 0.822 76 A HN 0.336 nan 8.150 nan 0.000 0.447 77 A N -0.136 122.703 122.820 0.031 0.000 1.841 77 A HA 0.079 4.399 4.320 0.000 0.000 0.216 77 A C 2.603 180.198 177.584 0.018 0.000 1.199 77 A CA 2.828 54.880 52.037 0.026 0.000 0.621 77 A CB -1.447 17.576 19.000 0.038 0.000 0.835 77 A HN 1.323 nan 8.150 nan 0.000 0.445 78 A N -0.251 122.579 122.820 0.017 0.000 1.881 78 A HA -0.305 4.015 4.320 0.000 0.000 0.219 78 A C 2.252 179.841 177.584 0.009 0.000 1.215 78 A CA 2.200 54.244 52.037 0.011 0.000 0.648 78 A CB -0.747 18.259 19.000 0.009 0.000 0.832 78 A HN 0.598 nan 8.150 nan 0.000 0.455 79 R N -1.260 119.245 120.500 0.009 0.000 2.103 79 R HA -0.186 4.154 4.340 0.000 0.000 0.234 79 R C 2.452 178.756 176.300 0.006 0.000 1.132 79 R CA 1.604 57.708 56.100 0.007 0.000 0.925 79 R CB -0.553 29.751 30.300 0.007 0.000 0.842 79 R HN 0.483 nan 8.270 nan 0.000 0.430 80 R N 1.277 121.781 120.500 0.007 0.000 2.196 80 R HA -0.247 4.093 4.340 0.000 0.000 0.244 80 R C 2.151 178.453 176.300 0.004 0.000 1.121 80 R CA 1.983 58.086 56.100 0.005 0.000 0.930 80 R CB -0.794 29.509 30.300 0.006 0.000 0.890 80 R HN 0.396 nan 8.270 nan 0.000 0.435 81 K N 0.626 121.029 120.400 0.005 0.000 1.987 81 K HA -0.159 4.161 4.320 0.000 0.000 0.216 81 K C 2.429 179.031 176.600 0.004 0.000 1.051 81 K CA 2.240 58.529 56.287 0.004 0.000 0.942 81 K CB -0.372 32.132 32.500 0.005 0.000 0.722 81 K HN 0.346 nan 8.250 nan 0.000 0.444 82 S N 1.398 117.100 115.700 0.004 0.000 2.365 82 S HA -0.208 4.262 4.470 0.000 0.000 0.225 82 S C 2.058 176.660 174.600 0.002 0.000 1.039 82 S CA 1.274 59.475 58.200 0.003 0.000 1.033 82 S CB -0.477 62.724 63.200 0.003 0.000 0.887 82 S HN 0.246 nan 8.310 nan 0.000 0.447 83 R N 0.426 120.928 120.500 0.003 0.000 2.096 83 R HA 0.116 4.456 4.340 0.000 0.000 0.235 83 R C 2.473 178.774 176.300 0.002 0.000 1.127 83 R CA 1.209 57.310 56.100 0.002 0.000 0.968 83 R CB -0.469 29.833 30.300 0.002 0.000 0.861 83 R HN 0.362 nan 8.270 nan 0.000 0.440 84 L N 0.373 121.597 121.223 0.002 0.000 2.072 84 L HA -0.083 4.257 4.340 0.000 0.000 0.205 84 L C 1.925 178.796 176.870 0.001 0.000 1.079 84 L CA 1.728 56.569 54.840 0.001 0.000 0.752 84 L CB -0.264 41.796 42.059 0.001 0.000 0.906 84 L HN 0.303 nan 8.230 nan 0.000 0.436 85 M N -0.905 118.696 119.600 0.002 0.000 2.200 85 M HA -0.188 4.292 4.480 0.000 0.000 0.265 85 M C 2.314 178.614 176.300 0.001 0.000 1.066 85 M CA 1.297 56.598 55.300 0.001 0.000 1.127 85 M CB -0.258 32.343 32.600 0.002 0.000 1.379 85 M HN 0.167 nan 8.290 nan 0.000 0.420 86 R N 0.686 121.187 120.500 0.001 0.000 2.070 86 R HA -0.131 4.209 4.340 0.000 0.000 0.232 86 R C 2.132 178.433 176.300 0.001 0.000 1.138 86 R CA 1.764 57.865 56.100 0.001 0.000 0.936 86 R CB -0.061 30.240 30.300 0.001 0.000 0.839 86 R HN 0.203 nan 8.270 nan 0.000 0.429 87 K N -0.372 120.029 120.400 0.001 0.000 2.015 87 K HA -0.225 4.095 4.320 0.000 0.000 0.220 87 K C 2.011 178.611 176.600 0.001 0.000 1.055 87 K CA 2.263 58.550 56.287 0.001 0.000 0.951 87 K CB -0.517 31.983 32.500 0.001 0.000 0.725 87 K HN 0.025 nan 8.250 nan 0.000 0.449 88 V N 1.155 121.069 119.914 0.001 0.000 2.255 88 V HA -0.306 3.814 4.120 0.000 0.000 0.247 88 V C 2.479 178.573 176.094 0.000 0.000 1.051 88 V CA 2.187 64.487 62.300 0.000 0.000 1.018 88 V CB -0.605 31.219 31.823 0.000 0.000 0.641 88 V HN 0.369 nan 8.190 nan 0.000 0.445 89 R N -0.065 120.436 120.500 0.001 0.000 2.094 89 R HA -0.258 4.082 4.340 0.000 0.000 0.239 89 R C 2.424 178.724 176.300 0.000 0.000 1.137 89 R CA 2.362 58.462 56.100 0.001 0.000 0.943 89 R CB -0.358 29.942 30.300 0.001 0.000 0.850 89 R HN 0.652 nan 8.270 nan 0.000 0.433 90 Q N 0.252 120.052 119.800 0.000 0.000 2.061 90 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 90 Q C 2.350 178.350 176.000 0.000 0.000 0.984 90 Q CA 1.866 57.669 55.803 0.000 0.000 0.846 90 Q CB -0.271 28.468 28.738 0.000 0.000 0.902 90 Q HN 0.373 nan 8.270 nan 0.000 0.421 91 L N 0.499 121.722 121.223 0.000 0.000 2.261 91 L HA -0.200 4.140 4.340 0.000 0.000 0.216 91 L C 2.131 179.001 176.870 0.000 0.000 1.114 91 L CA 0.856 55.696 54.840 0.000 0.000 0.777 91 L CB -0.244 41.815 42.059 0.000 0.000 0.910 91 L HN 0.228 nan 8.230 nan 0.000 0.440 92 L N -0.898 120.325 121.223 0.000 0.000 2.376 92 L HA -0.067 4.273 4.340 0.000 0.000 0.219 92 L C 0.877 177.747 176.870 0.000 0.000 1.133 92 L CA 0.183 55.023 54.840 0.000 0.000 0.816 92 L CB -0.252 41.807 42.059 0.000 0.000 0.933 92 L HN 0.144 nan 8.230 nan 0.000 0.449 93 E N 1.537 121.737 120.200 0.000 0.000 1.858 93 E HA 0.180 4.530 4.350 0.000 0.000 0.278 93 E C 0.386 176.986 176.600 0.000 0.000 1.172 93 E CA 0.223 56.623 56.400 0.000 0.000 1.127 93 E CB 0.259 29.959 29.700 0.000 0.000 1.084 93 E HN 0.255 nan 8.360 nan 0.000 0.455 94 A N 0.766 123.586 122.820 0.000 0.000 2.898 94 A HA 0.508 4.828 4.320 0.000 0.000 0.192 94 A C 0.742 178.326 177.584 0.000 0.000 1.090 94 A CA 0.135 52.172 52.037 0.000 0.000 1.273 94 A CB -0.148 18.852 19.000 0.000 0.000 1.224 94 A HN 0.503 nan 8.150 nan 0.000 0.561 95 A N -1.572 121.248 122.820 0.000 0.000 3.462 95 A HA -0.010 4.310 4.320 0.000 0.000 0.231 95 A C 2.338 179.922 177.584 0.000 0.000 1.281 95 A CA 1.646 53.683 52.037 0.000 0.000 1.268 95 A CB -2.077 16.923 19.000 0.000 0.000 1.111 95 A HN 2.210 nan 8.150 nan 0.000 0.881 96 G N 0.083 108.883 108.800 0.000 0.000 2.838 96 G HA2 0.312 4.272 3.960 0.000 0.000 0.215 96 G HA3 0.312 4.272 3.960 0.000 0.000 0.215 96 G C 1.435 176.335 174.900 0.000 0.000 1.327 96 G CA 2.765 47.865 45.100 0.000 0.000 0.802 96 G HN 2.647 nan 8.290 nan 0.000 0.658 97 A N -0.912 121.908 122.820 0.000 0.000 2.238 97 A HA 0.012 4.332 4.320 0.000 0.000 0.273 97 A C -1.531 176.053 177.584 0.000 0.000 1.399 97 A CA 0.518 52.555 52.037 0.000 0.000 0.723 97 A CB -1.860 17.140 19.000 0.000 0.000 1.170 97 A HN 0.674 nan 8.150 nan 0.000 0.336 98 P HA 0.112 nan 4.420 nan 0.000 0.245 98 P C 1.329 178.630 177.300 0.000 0.000 1.347 98 P CA 0.217 63.318 63.100 0.000 0.000 1.314 98 P CB -0.016 31.684 31.700 0.000 0.000 1.679 99 L N 3.163 124.386 121.223 0.000 0.000 1.924 99 L HA -0.223 4.117 4.340 0.000 0.000 0.222 99 L C 2.687 179.557 176.870 0.000 0.000 1.081 99 L CA 1.603 56.443 54.840 0.000 0.000 0.780 99 L CB -0.897 41.163 42.059 0.000 0.000 0.891 99 L HN 0.164 nan 8.230 nan 0.000 0.434 100 I N 0.163 120.733 120.570 0.000 0.000 2.236 100 I HA -0.268 3.902 4.170 0.000 0.000 0.249 100 I C 1.727 177.844 176.117 0.000 0.000 1.102 100 I CA 1.226 62.526 61.300 0.000 0.000 1.365 100 I CB -1.171 36.829 38.000 0.000 0.000 1.051 100 I HN 0.677 nan 8.210 nan 0.000 0.420 101 G N 1.020 109.820 108.800 0.000 0.000 2.439 101 G HA2 -0.312 3.648 3.960 0.000 0.000 0.305 101 G HA3 -0.312 3.648 3.960 0.000 0.000 0.305 101 G C 0.982 175.882 174.900 0.000 0.000 0.966 101 G CA 0.517 45.617 45.100 0.000 0.000 0.890 101 G HN 0.569 nan 8.290 nan 0.000 0.513 102 G N 0.612 109.412 108.800 0.000 0.000 2.941 102 G HA2 0.148 4.108 3.960 0.000 0.000 0.206 102 G HA3 0.148 4.108 3.960 0.000 0.000 0.206 102 G C 1.388 176.289 174.900 0.001 0.000 1.403 102 G CA 0.949 46.049 45.100 0.000 0.000 0.805 102 G HN 1.524 nan 8.290 nan 0.000 0.689 103 G N -0.237 108.563 108.800 0.001 0.000 3.458 103 G HA2 0.481 4.441 3.960 0.000 0.000 0.256 103 G HA3 0.481 4.441 3.960 0.000 0.000 0.256 103 G C -0.487 174.413 174.900 0.001 0.000 0.938 103 G CA -0.305 44.796 45.100 0.001 0.000 1.890 103 G HN 0.309 nan 8.290 nan 0.000 0.639 104 L N 0.930 122.154 121.223 0.001 0.000 2.676 104 L HA 0.189 4.529 4.340 0.000 0.000 0.262 104 L C 0.297 177.167 176.870 0.001 0.000 0.965 104 L CA -0.756 54.084 54.840 0.001 0.000 0.920 104 L CB 1.939 43.998 42.059 0.001 0.000 1.260 104 L HN 0.270 nan 8.230 nan 0.000 0.422 105 S N 2.528 118.229 115.700 0.001 0.000 2.596 105 S HA 0.336 4.806 4.470 0.000 0.000 0.298 105 S C 0.945 175.545 174.600 0.001 0.000 1.255 105 S CA 0.218 58.419 58.200 0.001 0.000 1.083 105 S CB 0.575 63.776 63.200 0.001 0.000 0.837 105 S HN 0.649 nan 8.310 nan 0.000 0.499 106 A N 0.000 122.820 122.820 0.001 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