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 3cqp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLRNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE AQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.757 174.700 0.094 0.000 1.109 2 T CA 0.000 62.138 62.100 0.063 0.000 1.349 2 T CB 0.000 68.896 68.868 0.046 0.000 0.612 3 K N 0.813 121.267 120.400 0.089 0.000 2.318 3 K HA 0.920 5.240 4.320 -0.000 0.000 0.249 3 K C -0.687 175.964 176.600 0.084 0.000 0.942 3 K CA -0.922 55.436 56.287 0.118 0.000 0.808 3 K CB 2.523 35.096 32.500 0.121 0.000 1.189 3 K HN 0.778 nan 8.250 nan 0.000 0.428 4 A N 1.175 124.066 122.820 0.119 0.000 2.532 4 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 4 A C -1.633 176.059 177.584 0.179 0.000 1.143 4 A CA -0.730 51.357 52.037 0.084 0.000 0.728 4 A CB 2.003 20.966 19.000 -0.062 0.000 1.317 4 A HN 0.412 nan 8.150 nan 0.000 0.414 5 V N -1.060 118.939 119.914 0.142 0.000 3.120 5 V HA 0.654 4.774 4.120 -0.000 0.000 0.303 5 V C -1.537 174.638 176.094 0.134 0.000 1.238 5 V CA -0.282 62.094 62.300 0.127 0.000 1.008 5 V CB 1.828 33.653 31.823 0.004 0.000 1.064 5 V HN 1.710 nan 8.190 nan 0.000 0.434 6 C N 5.087 124.470 119.300 0.138 0.000 2.608 6 C HA 0.786 5.246 4.460 -0.000 0.000 0.325 6 C C -0.873 174.141 174.990 0.040 0.000 1.147 6 C CA -0.324 58.758 59.018 0.107 0.000 1.359 6 C CB 0.929 28.795 27.740 0.210 0.000 1.912 6 C HN 0.805 nan 8.230 nan 0.000 0.466 7 V N 7.509 127.434 119.914 0.018 0.000 2.333 7 V HA 0.358 4.478 4.120 -0.000 0.000 0.274 7 V C 0.035 176.132 176.094 0.005 0.000 1.028 7 V CA -0.176 62.124 62.300 0.001 0.000 0.851 7 V CB 1.056 32.875 31.823 -0.007 0.000 1.000 7 V HN 0.734 nan 8.190 nan 0.000 0.456 8 L N 6.647 127.874 121.223 0.006 0.000 2.265 8 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 8 L C 0.199 177.062 176.870 -0.012 0.000 1.058 8 L CA -0.120 54.722 54.840 0.004 0.000 0.809 8 L CB 0.594 42.666 42.059 0.022 0.000 1.179 8 L HN 0.481 nan 8.230 nan 0.000 0.429 9 K N 2.203 122.592 120.400 -0.018 0.000 2.482 9 K HA 0.838 5.158 4.320 -0.000 0.000 0.257 9 K C -0.280 176.303 176.600 -0.028 0.000 0.969 9 K CA -0.683 55.590 56.287 -0.022 0.000 0.842 9 K CB 2.567 35.056 32.500 -0.019 0.000 1.359 9 K HN 0.687 nan 8.250 nan 0.000 0.441 10 G N -0.388 108.395 108.800 -0.028 0.000 2.782 10 G HA2 0.125 4.085 3.960 -0.000 0.000 0.304 10 G HA3 0.125 4.085 3.960 -0.000 0.000 0.304 10 G C -0.272 174.614 174.900 -0.023 0.000 1.315 10 G CA -0.299 44.783 45.100 -0.030 0.000 0.791 10 G HN 0.457 nan 8.290 nan 0.000 0.519 11 D N -0.825 119.563 120.400 -0.020 0.000 2.269 11 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 11 D C 1.362 177.655 176.300 -0.012 0.000 0.963 11 D CA 1.376 55.368 54.000 -0.014 0.000 0.864 11 D CB 0.138 40.932 40.800 -0.010 0.000 0.936 11 D HN 0.444 nan 8.370 nan 0.000 0.505 12 G N 0.107 108.898 108.800 -0.015 0.000 3.211 12 G HA2 0.294 4.254 3.960 -0.000 0.000 0.167 12 G HA3 0.294 4.254 3.960 -0.000 0.000 0.167 12 G C -1.854 173.035 174.900 -0.018 0.000 1.212 12 G CA -0.322 44.770 45.100 -0.013 0.000 0.928 12 G HN -0.050 nan 8.290 nan 0.000 0.607 13 P HA 0.171 nan 4.420 nan 0.000 0.245 13 P C 0.099 177.378 177.300 -0.035 0.000 1.206 13 P CA 0.097 63.183 63.100 -0.024 0.000 0.781 13 P CB 0.350 32.038 31.700 -0.020 0.000 0.994 14 V N 2.371 122.259 119.914 -0.044 0.000 2.488 14 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 14 V C 0.264 176.330 176.094 -0.047 0.000 1.046 14 V CA 0.185 62.449 62.300 -0.060 0.000 0.986 14 V CB 0.207 31.981 31.823 -0.081 0.000 0.989 14 V HN 0.308 nan 8.190 nan 0.000 0.475 15 Q N 3.669 123.441 119.800 -0.046 0.000 2.527 15 Q HA 0.823 5.163 4.340 -0.000 0.000 0.280 15 Q C -0.625 175.354 176.000 -0.036 0.000 0.977 15 Q CA -0.642 55.140 55.803 -0.035 0.000 0.837 15 Q CB 2.184 30.905 28.738 -0.028 0.000 1.454 15 Q HN 0.868 nan 8.270 nan 0.000 0.387 16 G N 0.499 109.283 108.800 -0.028 0.000 2.489 16 G HA2 0.611 4.571 3.960 -0.000 0.000 0.305 16 G HA3 0.611 4.571 3.960 -0.000 0.000 0.305 16 G C -1.807 173.075 174.900 -0.030 0.000 1.311 16 G CA -0.868 44.212 45.100 -0.033 0.000 0.813 16 G HN 0.594 nan 8.290 nan 0.000 0.480 17 I N 0.822 121.362 120.570 -0.050 0.000 2.466 17 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 17 I C -0.927 175.112 176.117 -0.130 0.000 1.026 17 I CA -0.789 60.468 61.300 -0.071 0.000 1.078 17 I CB 2.006 39.959 38.000 -0.077 0.000 1.249 17 I HN 0.144 nan 8.210 nan 0.000 0.429 18 I N 5.694 126.178 120.570 -0.142 0.000 2.406 18 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 18 I C -0.321 175.509 176.117 -0.478 0.000 0.999 18 I CA -0.614 60.510 61.300 -0.293 0.000 1.124 18 I CB 1.587 39.489 38.000 -0.163 0.000 1.289 18 I HN 0.544 nan 8.210 nan 0.000 0.441 19 N N 5.835 124.020 118.700 -0.858 0.000 2.456 19 N HA 0.599 5.338 4.740 -0.000 0.000 0.296 19 N C -1.244 173.620 175.510 -1.077 0.000 1.102 19 N CA -0.276 52.163 53.050 -1.017 0.000 0.924 19 N CB 2.221 39.629 38.487 -1.797 0.000 1.186 19 N HN 0.218 nan 8.380 nan 0.000 0.492 20 F N 0.089 119.820 119.950 -0.365 0.000 2.556 20 F HA 0.386 4.913 4.527 -0.000 0.000 0.314 20 F C 0.356 176.224 175.800 0.113 0.000 1.106 20 F CA -0.742 57.232 58.000 -0.043 0.000 0.911 20 F CB 2.124 41.118 39.000 -0.011 0.000 1.190 20 F HN 0.314 nan 8.300 nan 0.000 0.448 21 E N 2.073 122.552 120.200 0.464 0.000 2.308 21 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 21 E C -1.802 174.951 176.600 0.255 0.000 0.890 21 E CA -0.716 55.906 56.400 0.368 0.000 0.754 21 E CB 2.136 32.111 29.700 0.457 0.000 1.207 21 E HN 0.726 nan 8.360 nan 0.000 0.426 22 Q N 4.389 124.295 119.800 0.177 0.000 2.337 22 Q HA 0.240 4.580 4.340 -0.000 0.000 0.264 22 Q C 0.104 176.159 176.000 0.091 0.000 1.007 22 Q CA -0.628 55.251 55.803 0.126 0.000 0.727 22 Q CB 0.989 29.793 28.738 0.111 0.000 1.256 22 Q HN 0.447 nan 8.270 nan 0.000 0.467 23 K N 1.690 122.134 120.400 0.074 0.000 2.097 23 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 23 K C -0.285 176.341 176.600 0.042 0.000 1.050 23 K CA 1.228 57.547 56.287 0.053 0.000 0.938 23 K CB 0.288 32.811 32.500 0.038 0.000 0.718 23 K HN 0.539 nan 8.250 nan 0.000 0.442 24 E N 0.019 120.243 120.200 0.041 0.000 2.256 24 E HA 0.150 4.500 4.350 -0.000 0.000 0.267 24 E C -1.012 175.607 176.600 0.032 0.000 0.892 24 E CA -0.480 55.938 56.400 0.031 0.000 0.775 24 E CB 1.861 31.576 29.700 0.024 0.000 1.207 24 E HN -0.015 nan 8.360 nan 0.000 0.420 25 S N 2.505 118.219 115.700 0.024 0.000 2.575 25 S HA -0.053 4.417 4.470 -0.000 0.000 0.295 25 S C 0.672 175.281 174.600 0.015 0.000 1.267 25 S CA 0.501 58.713 58.200 0.019 0.000 1.074 25 S CB -0.170 63.038 63.200 0.013 0.000 0.829 25 S HN 0.741 nan 8.310 nan 0.000 0.497 26 N N 1.620 120.328 118.700 0.014 0.000 2.863 26 N HA -0.133 4.607 4.740 -0.000 0.000 0.245 26 N C 0.231 175.749 175.510 0.014 0.000 1.001 26 N CA 1.561 54.612 53.050 0.003 0.000 0.901 26 N CB -1.551 36.927 38.487 -0.015 0.000 1.124 26 N HN 0.952 nan 8.380 nan 0.000 0.582 27 G N -0.672 108.145 108.800 0.028 0.000 2.543 27 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 27 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 27 G C -2.507 172.424 174.900 0.053 0.000 1.310 27 G CA -0.728 44.393 45.100 0.035 0.000 1.025 27 G HN 0.164 nan 8.290 nan 0.000 0.502 28 P HA 0.204 nan 4.420 nan 0.000 0.269 28 P C -0.551 176.811 177.300 0.103 0.000 1.215 28 P CA -0.194 62.951 63.100 0.075 0.000 0.780 28 P CB 1.194 32.932 31.700 0.063 0.000 0.898 29 V N 2.903 122.899 119.914 0.136 0.000 2.370 29 V HA 0.252 4.372 4.120 -0.000 0.000 0.283 29 V C 0.554 176.775 176.094 0.211 0.000 1.023 29 V CA -0.697 61.717 62.300 0.191 0.000 0.857 29 V CB 1.081 33.044 31.823 0.234 0.000 0.985 29 V HN 0.434 nan 8.190 nan 0.000 0.443 30 K N 4.063 124.604 120.400 0.236 0.000 2.276 30 K HA 0.507 4.827 4.320 -0.000 0.000 0.283 30 K C -0.969 175.859 176.600 0.379 0.000 1.044 30 K CA -0.001 56.445 56.287 0.266 0.000 0.944 30 K CB 1.079 33.698 32.500 0.199 0.000 1.012 30 K HN 0.468 nan 8.250 nan 0.000 0.472 31 V N 6.159 126.244 119.914 0.284 0.000 2.483 31 V HA 0.631 4.751 4.120 -0.000 0.000 0.297 31 V C -1.229 174.981 176.094 0.193 0.000 1.027 31 V CA -0.652 61.681 62.300 0.055 0.000 0.855 31 V CB 0.534 32.358 31.823 0.003 0.000 0.995 31 V HN 0.942 nan 8.190 nan 0.000 0.424 32 W N 3.655 124.838 121.300 -0.195 0.000 3.213 32 W HA 0.918 5.578 4.660 -0.000 0.000 0.318 32 W C -0.207 176.237 176.519 -0.125 0.000 1.248 32 W CA -0.052 57.220 57.345 -0.123 0.000 1.187 32 W CB 1.253 30.667 29.460 -0.077 0.000 1.403 32 W HN 1.007 nan 8.180 nan 0.000 0.556 33 G N 1.005 109.787 108.800 -0.031 0.000 2.368 33 G HA2 0.539 4.499 3.960 -0.000 0.000 0.269 33 G HA3 0.539 4.499 3.960 -0.000 0.000 0.269 33 G C -1.201 173.669 174.900 -0.049 0.000 1.291 33 G CA -0.262 44.770 45.100 -0.114 0.000 0.903 33 G HN 1.638 nan 8.290 nan 0.000 0.483 34 S N -1.125 114.535 115.700 -0.068 0.000 2.546 34 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 34 S C -1.051 173.505 174.600 -0.073 0.000 1.121 34 S CA -0.756 57.406 58.200 -0.063 0.000 0.887 34 S CB 1.883 65.063 63.200 -0.034 0.000 1.094 34 S HN 0.945 nan 8.310 nan 0.000 0.474 35 I N 1.966 122.483 120.570 -0.088 0.000 2.465 35 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 35 I C -0.218 175.849 176.117 -0.083 0.000 1.014 35 I CA -0.704 60.544 61.300 -0.086 0.000 1.093 35 I CB 2.093 40.026 38.000 -0.111 0.000 1.267 35 I HN 0.577 nan 8.210 nan 0.000 0.431 36 K N 3.105 123.463 120.400 -0.070 0.000 2.306 36 K HA 0.688 5.008 4.320 -0.000 0.000 0.236 36 K C 0.557 177.116 176.600 -0.069 0.000 1.013 36 K CA -0.689 55.561 56.287 -0.061 0.000 0.857 36 K CB 1.866 34.342 32.500 -0.042 0.000 1.214 36 K HN 0.860 nan 8.250 nan 0.000 0.449 37 G N 0.188 108.953 108.800 -0.058 0.000 2.159 37 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 37 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 37 G C -0.250 174.605 174.900 -0.076 0.000 0.977 37 G CA -0.244 44.823 45.100 -0.055 0.000 0.652 37 G HN 0.229 nan 8.290 nan 0.000 0.531 38 L N 1.883 123.038 121.223 -0.112 0.000 2.418 38 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 38 L C 1.602 178.456 176.870 -0.028 0.000 1.143 38 L CA 0.064 54.793 54.840 -0.184 0.000 0.809 38 L CB 0.799 42.660 42.059 -0.331 0.000 1.124 38 L HN 0.427 nan 8.230 nan 0.000 0.456 39 T N -0.755 113.850 114.554 0.085 0.000 2.918 39 T HA 0.162 4.512 4.350 -0.000 0.000 0.302 39 T C 0.233 175.068 174.700 0.224 0.000 1.045 39 T CA -0.775 61.421 62.100 0.161 0.000 1.114 39 T CB 0.406 69.381 68.868 0.179 0.000 0.965 39 T HN 0.572 nan 8.240 nan 0.000 0.540 40 E N 1.214 121.480 120.200 0.111 0.000 2.465 40 E HA 0.387 4.737 4.350 -0.000 0.000 0.260 40 E C 0.800 177.442 176.600 0.069 0.000 0.980 40 E CA 0.792 57.241 56.400 0.081 0.000 0.927 40 E CB -0.534 29.190 29.700 0.041 0.000 0.934 40 E HN 1.109 nan 8.360 nan 0.000 0.459 41 G N 2.485 111.320 108.800 0.058 0.000 2.306 41 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.262 41 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.262 41 G C -1.492 173.390 174.900 -0.029 0.000 1.263 41 G CA -0.624 44.472 45.100 -0.007 0.000 1.088 41 G HN 0.483 nan 8.290 nan 0.000 0.489 42 L N 1.635 122.778 121.223 -0.134 0.000 2.334 42 L HA 0.666 5.006 4.340 -0.000 0.000 0.277 42 L C 0.224 176.898 176.870 -0.327 0.000 1.075 42 L CA -0.347 54.423 54.840 -0.117 0.000 0.804 42 L CB 1.397 43.420 42.059 -0.060 0.000 1.174 42 L HN 0.608 nan 8.230 nan 0.000 0.438 43 H N 1.603 120.685 119.070 0.020 0.000 2.689 43 H HA 0.353 4.909 4.556 -0.000 0.000 0.346 43 H C 0.007 175.381 175.328 0.076 0.000 1.037 43 H CA -0.770 55.312 56.048 0.057 0.000 1.234 43 H CB 1.847 31.633 29.762 0.041 0.000 1.572 43 H HN 0.751 nan 8.280 nan 0.000 0.524 44 G N 1.642 110.563 108.800 0.203 0.000 2.484 44 G HA2 0.159 4.119 3.960 -0.000 0.000 0.235 44 G HA3 0.159 4.119 3.960 -0.000 0.000 0.235 44 G C -0.957 173.978 174.900 0.057 0.000 1.282 44 G CA 0.173 45.321 45.100 0.080 0.000 0.857 44 G HN 0.382 nan 8.290 nan 0.000 0.571 45 F N 2.246 121.890 119.950 -0.510 0.000 2.745 45 F HA 0.481 5.008 4.527 -0.000 0.000 0.343 45 F C -0.534 175.023 175.800 -0.405 0.000 1.196 45 F CA -1.032 56.796 58.000 -0.288 0.000 1.021 45 F CB 1.142 40.087 39.000 -0.091 0.000 1.297 45 F HN 0.631 nan 8.300 nan 0.000 0.486 46 H N 2.765 121.811 119.070 -0.040 0.000 2.961 46 H HA 0.649 5.205 4.556 -0.000 0.000 0.371 46 H C -1.216 174.058 175.328 -0.088 0.000 1.190 46 H CA -1.376 54.587 56.048 -0.142 0.000 1.138 46 H CB 2.066 31.625 29.762 -0.339 0.000 1.816 46 H HN 0.208 nan 8.280 nan 0.000 0.551 47 V N 2.999 122.938 119.914 0.043 0.000 2.432 47 V HA 0.089 4.209 4.120 -0.000 0.000 0.271 47 V C 0.301 176.457 176.094 0.104 0.000 1.046 47 V CA -0.321 62.018 62.300 0.065 0.000 0.945 47 V CB -0.007 31.835 31.823 0.032 0.000 0.992 47 V HN 0.720 nan 8.190 nan 0.000 0.471 48 H N 2.787 121.873 119.070 0.026 0.000 2.488 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.347 48 H C 0.905 176.167 175.328 -0.109 0.000 1.174 48 H CA -0.373 55.694 56.048 0.031 0.000 1.307 48 H CB 2.105 31.909 29.762 0.069 0.000 1.517 48 H HN 0.743 nan 8.280 nan 0.000 0.554 49 E N 1.675 121.793 120.200 -0.137 0.000 2.077 49 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 49 E C -0.471 175.780 176.600 -0.582 0.000 0.989 49 E CA 1.004 57.126 56.400 -0.465 0.000 0.800 49 E CB 0.271 29.466 29.700 -0.843 0.000 0.746 49 E HN 0.241 nan 8.360 nan 0.000 0.452 50 F N -0.699 119.259 119.950 0.013 0.000 2.469 50 F HA 0.417 4.944 4.527 -0.000 0.000 0.332 50 F C 0.966 176.742 175.800 -0.039 0.000 1.103 50 F CA -0.902 57.083 58.000 -0.025 0.000 0.979 50 F CB 1.761 40.760 39.000 -0.002 0.000 1.137 50 F HN -0.154 nan 8.300 nan 0.000 0.463 51 G N 1.117 109.991 108.800 0.123 0.000 3.574 51 G HA2 0.049 4.009 3.960 -0.000 0.000 0.262 51 G HA3 0.049 4.009 3.960 -0.000 0.000 0.262 51 G C -0.624 174.305 174.900 0.049 0.000 1.231 51 G CA -0.120 45.005 45.100 0.041 0.000 1.608 51 G HN 0.502 nan 8.290 nan 0.000 0.628 52 D N 0.458 120.911 120.400 0.087 0.000 2.427 52 D HA 0.177 4.817 4.640 -0.000 0.000 0.226 52 D C 0.039 176.354 176.300 0.025 0.000 1.076 52 D CA -0.607 53.416 54.000 0.039 0.000 0.849 52 D CB 0.738 41.550 40.800 0.020 0.000 1.052 52 D HN -0.014 nan 8.370 nan 0.000 0.515 53 N N 1.892 120.594 118.700 0.003 0.000 2.328 53 N HA -0.003 4.737 4.740 -0.000 0.000 0.247 53 N C 1.323 176.826 175.510 -0.011 0.000 1.165 53 N CA 0.052 53.099 53.050 -0.006 0.000 0.873 53 N CB 0.775 39.255 38.487 -0.012 0.000 1.125 53 N HN 0.470 nan 8.380 nan 0.000 0.513 54 T N -2.854 111.692 114.554 -0.013 0.000 2.962 54 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 54 T C 1.167 175.858 174.700 -0.014 0.000 1.088 54 T CA 0.810 62.900 62.100 -0.017 0.000 1.127 54 T CB 0.084 68.938 68.868 -0.024 0.000 0.883 54 T HN 0.113 nan 8.240 nan 0.000 0.493 55 A N 0.397 123.211 122.820 -0.011 0.000 2.855 55 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 55 A C 1.297 178.875 177.584 -0.010 0.000 1.076 55 A CA 0.014 52.046 52.037 -0.009 0.000 1.004 55 A CB -0.819 18.178 19.000 -0.005 0.000 1.152 55 A HN 1.049 nan 8.150 nan 0.000 0.531 56 G N -0.431 108.361 108.800 -0.014 0.000 2.582 56 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.288 56 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.288 56 G C 1.156 176.040 174.900 -0.027 0.000 1.247 56 G CA 0.307 45.395 45.100 -0.020 0.000 0.972 56 G HN 0.883 nan 8.290 nan 0.000 0.557 57 c N 0.426 119.001 118.600 -0.043 0.000 2.432 57 c HA 0.105 4.675 4.570 -0.000 0.000 0.282 57 c C 3.147 177.202 174.090 -0.058 0.000 1.388 57 c CA 1.848 58.132 56.329 -0.074 0.000 1.777 57 c CB -1.632 40.811 42.510 -0.112 0.000 1.882 57 c HN 0.830 nan 8.230 nan 0.000 0.520 58 T N 1.518 116.059 114.554 -0.023 0.000 2.833 58 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 58 T C 1.800 176.518 174.700 0.030 0.000 1.054 58 T CA 1.913 64.016 62.100 0.005 0.000 1.135 58 T CB -0.332 68.541 68.868 0.009 0.000 0.869 58 T HN 0.770 nan 8.240 nan 0.000 0.466 59 S N 0.936 116.653 115.700 0.028 0.000 2.593 59 S HA 0.436 4.906 4.470 -0.000 0.000 0.217 59 S C 1.953 176.628 174.600 0.125 0.000 0.966 59 S CA 0.192 58.423 58.200 0.052 0.000 0.914 59 S CB -0.138 63.071 63.200 0.015 0.000 0.776 59 S HN 0.457 nan 8.310 nan 0.000 0.523 60 A N 1.367 124.256 122.820 0.115 0.000 2.239 60 A HA 0.530 4.850 4.320 -0.000 0.000 0.209 60 A C 1.543 179.316 177.584 0.315 0.000 1.171 60 A CA 0.498 52.641 52.037 0.175 0.000 0.768 60 A CB -1.258 17.752 19.000 0.017 0.000 0.790 60 A HN 1.377 nan 8.150 nan 0.000 0.478 61 G N -0.653 108.358 108.800 0.352 0.000 2.698 61 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.233 61 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.233 61 G C -2.545 172.528 174.900 0.288 0.000 1.352 61 G CA -0.239 45.068 45.100 0.344 0.000 0.879 61 G HN 0.461 nan 8.290 nan 0.000 0.567 62 P HA 0.301 nan 4.420 nan 0.000 0.293 62 P C -0.021 177.165 177.300 -0.190 0.000 1.304 62 P CA -0.477 62.593 63.100 -0.050 0.000 0.767 62 P CB 0.266 31.867 31.700 -0.165 0.000 1.247 63 H N -1.180 117.576 119.070 -0.525 0.000 2.972 63 H HA 0.002 4.558 4.556 -0.000 0.000 0.343 63 H C 0.087 175.204 175.328 -0.351 0.000 1.054 63 H CA -0.628 55.085 56.048 -0.558 0.000 1.412 63 H CB -0.103 29.401 29.762 -0.431 0.000 1.385 63 H HN 0.280 nan 8.280 nan 0.000 0.600 64 F N 3.301 123.113 119.950 -0.230 0.000 2.557 64 F HA -0.017 4.510 4.527 -0.000 0.000 0.384 64 F C 0.207 175.876 175.800 -0.218 0.000 1.057 64 F CA -0.452 57.408 58.000 -0.233 0.000 1.169 64 F CB -0.103 38.790 39.000 -0.178 0.000 1.070 64 F HN 0.491 nan 8.300 nan 0.000 0.554 65 N N 7.811 126.194 118.700 -0.528 0.000 2.673 65 N HA 0.306 5.046 4.740 -0.000 0.000 0.265 65 N C -2.152 173.088 175.510 -0.449 0.000 1.709 65 N CA -1.358 51.398 53.050 -0.489 0.000 0.792 65 N CB 0.501 38.731 38.487 -0.429 0.000 1.286 65 N HN 0.260 nan 8.380 nan 0.000 0.506 66 P HA -0.025 nan 4.420 nan 0.000 0.223 66 P C 0.727 177.897 177.300 -0.218 0.000 1.151 66 P CA 0.728 63.599 63.100 -0.382 0.000 0.787 66 P CB 0.565 31.997 31.700 -0.446 0.000 0.788 67 L N -0.955 120.127 121.223 -0.235 0.000 2.628 67 L HA 0.185 4.525 4.340 -0.000 0.000 0.229 67 L C 0.387 177.215 176.870 -0.069 0.000 1.137 67 L CA -0.084 54.693 54.840 -0.106 0.000 0.909 67 L CB -0.514 41.501 42.059 -0.073 0.000 1.137 67 L HN -0.189 nan 8.230 nan 0.000 0.470 68 S N 0.762 116.414 115.700 -0.080 0.000 3.706 68 S HA -0.137 4.333 4.470 -0.000 0.000 0.363 68 S C 0.384 174.984 174.600 -0.001 0.000 0.999 68 S CA 0.485 58.662 58.200 -0.038 0.000 1.143 68 S CB -1.210 61.972 63.200 -0.030 0.000 0.902 68 S HN 0.387 nan 8.310 nan 0.000 0.476 69 R N 0.927 121.447 120.500 0.033 0.000 2.607 69 R HA 0.500 4.840 4.340 -0.000 0.000 0.261 69 R C 0.591 176.937 176.300 0.077 0.000 1.051 69 R CA -0.760 55.360 56.100 0.033 0.000 1.110 69 R CB 0.383 30.678 30.300 -0.008 0.000 1.158 69 R HN 0.114 nan 8.270 nan 0.000 0.543 70 K N 1.024 121.405 120.400 -0.031 0.000 2.138 70 K HA 0.097 4.417 4.320 -0.000 0.000 0.251 70 K C 0.133 176.489 176.600 -0.407 0.000 1.015 70 K CA -0.393 55.841 56.287 -0.089 0.000 0.917 70 K CB 0.313 32.773 32.500 -0.066 0.000 1.021 70 K HN 0.531 nan 8.250 nan 0.000 0.485 71 H N -0.875 117.849 119.070 -0.576 0.000 2.732 71 H HA 0.325 4.881 4.556 -0.000 0.000 0.351 71 H C 0.440 175.572 175.328 -0.325 0.000 1.090 71 H CA 1.283 56.892 56.048 -0.731 0.000 1.431 71 H CB 0.625 30.193 29.762 -0.323 0.000 1.447 71 H HN 0.694 nan 8.280 nan 0.000 0.582 72 G N 1.299 109.519 108.800 -0.967 0.000 3.046 72 G HA2 0.466 4.426 3.960 -0.000 0.000 0.137 72 G HA3 0.466 4.426 3.960 -0.000 0.000 0.137 72 G C 0.288 174.885 174.900 -0.505 0.000 1.207 72 G CA -0.078 44.687 45.100 -0.558 0.000 1.218 72 G HN 1.155 nan 8.290 nan 0.000 0.625 73 G N -0.582 108.071 108.800 -0.245 0.000 4.373 73 G HA2 0.149 4.109 3.960 -0.000 0.000 0.195 73 G HA3 0.149 4.109 3.960 -0.000 0.000 0.195 73 G C -2.526 172.342 174.900 -0.054 0.000 1.377 73 G CA 0.544 45.575 45.100 -0.116 0.000 0.858 73 G HN 0.753 nan 8.290 nan 0.000 0.307 74 P HA 0.332 nan 4.420 nan 0.000 0.270 74 P C 0.430 177.714 177.300 -0.025 0.000 1.223 74 P CA 0.061 63.147 63.100 -0.025 0.000 0.785 74 P CB 0.762 32.448 31.700 -0.023 0.000 0.923 75 K N 0.819 121.212 120.400 -0.011 0.000 2.211 75 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 75 K C 0.802 177.395 176.600 -0.013 0.000 1.050 75 K CA 1.418 57.701 56.287 -0.007 0.000 0.945 75 K CB -0.233 32.268 32.500 0.002 0.000 0.732 75 K HN 0.598 nan 8.250 nan 0.000 0.451 76 D N 0.386 120.777 120.400 -0.016 0.000 2.358 76 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 76 D C -0.029 176.256 176.300 -0.024 0.000 1.123 76 D CA 0.144 54.135 54.000 -0.016 0.000 0.833 76 D CB 0.234 41.027 40.800 -0.012 0.000 0.946 76 D HN -0.082 nan 8.370 nan 0.000 0.505 77 E N 0.229 120.408 120.200 -0.035 0.000 2.429 77 E HA 0.234 4.584 4.350 -0.000 0.000 0.276 77 E C -0.329 176.234 176.600 -0.062 0.000 0.953 77 E CA -0.709 55.663 56.400 -0.047 0.000 0.787 77 E CB 1.687 31.354 29.700 -0.056 0.000 1.307 77 E HN 0.113 nan 8.360 nan 0.000 0.458 78 E N 1.401 121.560 120.200 -0.068 0.000 2.437 78 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 78 E C 0.169 176.684 176.600 -0.143 0.000 1.030 78 E CA 0.642 56.991 56.400 -0.085 0.000 0.934 78 E CB 0.632 30.285 29.700 -0.078 0.000 0.943 78 E HN 0.334 nan 8.360 nan 0.000 0.444 79 R N 1.003 121.412 120.500 -0.151 0.000 2.710 79 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 79 R C -0.964 175.237 176.300 -0.164 0.000 1.021 79 R CA -0.875 55.085 56.100 -0.233 0.000 0.889 79 R CB 0.732 30.927 30.300 -0.174 0.000 1.243 79 R HN 0.486 nan 8.270 nan 0.000 0.464 80 H N 0.023 119.031 119.070 -0.103 0.000 2.707 80 H HA 0.058 4.614 4.556 -0.000 0.000 0.359 80 H C 1.161 176.393 175.328 -0.160 0.000 1.113 80 H CA -0.534 55.440 56.048 -0.123 0.000 1.422 80 H CB 1.506 31.253 29.762 -0.024 0.000 1.443 80 H HN 0.289 nan 8.280 nan 0.000 0.591 81 V N 2.644 122.456 119.914 -0.169 0.000 2.324 81 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 81 V C 2.296 178.379 176.094 -0.019 0.000 1.060 81 V CA 2.365 64.533 62.300 -0.220 0.000 1.042 81 V CB -0.711 30.736 31.823 -0.627 0.000 0.650 81 V HN 1.077 nan 8.190 nan 0.000 0.450 82 G N -0.681 108.141 108.800 0.037 0.000 2.848 82 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 82 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 82 G C 0.154 175.094 174.900 0.067 0.000 1.152 82 G CA -0.085 45.075 45.100 0.100 0.000 0.789 82 G HN 0.460 nan 8.290 nan 0.000 0.531 83 D N 0.801 121.246 120.400 0.075 0.000 2.359 83 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 83 D C 0.869 177.237 176.300 0.112 0.000 1.264 83 D CA 0.081 54.143 54.000 0.103 0.000 0.911 83 D CB 1.222 41.994 40.800 -0.047 0.000 1.056 83 D HN 0.121 nan 8.370 nan 0.000 0.499 84 L N 2.742 124.061 121.223 0.161 0.000 2.965 84 L HA 0.246 4.586 4.340 -0.000 0.000 0.254 84 L C 1.123 178.127 176.870 0.223 0.000 1.220 84 L CA -0.357 54.586 54.840 0.172 0.000 1.023 84 L CB -0.168 41.981 42.059 0.149 0.000 1.355 84 L HN 0.305 nan 8.230 nan 0.000 0.545 85 R N 0.037 120.648 120.500 0.184 0.000 3.974 85 R HA -0.197 4.143 4.340 -0.000 0.000 0.376 85 R C -0.167 176.225 176.300 0.153 0.000 0.241 85 R CA 1.334 57.527 56.100 0.155 0.000 1.218 85 R CB -0.784 29.579 30.300 0.105 0.000 1.032 85 R HN 0.304 nan 8.270 nan 0.000 0.547 86 N N 0.675 119.442 118.700 0.111 0.000 2.269 86 N HA 0.443 5.183 4.740 -0.000 0.000 0.304 86 N C -0.790 174.717 175.510 -0.004 0.000 1.072 86 N CA -0.196 52.897 53.050 0.072 0.000 0.802 86 N CB 2.362 40.880 38.487 0.050 0.000 1.348 86 N HN 0.353 nan 8.380 nan 0.000 0.484 87 V N -0.842 119.023 119.914 -0.081 0.000 2.716 87 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 87 V C 0.148 176.218 176.094 -0.039 0.000 1.053 87 V CA -0.242 61.953 62.300 -0.176 0.000 0.984 87 V CB 1.448 33.011 31.823 -0.433 0.000 1.021 87 V HN 0.553 nan 8.190 nan 0.000 0.467 88 T N 3.718 118.247 114.554 -0.043 0.000 2.772 88 T HA 0.732 5.082 4.350 -0.000 0.000 0.288 88 T C 0.059 174.766 174.700 0.012 0.000 0.994 88 T CA 0.141 62.244 62.100 0.005 0.000 0.951 88 T CB 1.040 69.903 68.868 -0.008 0.000 0.933 88 T HN 1.308 nan 8.240 nan 0.000 0.447 89 A N 3.660 126.521 122.820 0.069 0.000 2.309 89 A HA 0.610 4.930 4.320 -0.000 0.000 0.298 89 A C 0.431 178.034 177.584 0.033 0.000 1.165 89 A CA -0.857 51.206 52.037 0.043 0.000 0.821 89 A CB 0.252 19.296 19.000 0.072 0.000 1.102 89 A HN 0.855 nan 8.150 nan 0.000 0.500 90 D N 1.677 122.083 120.400 0.010 0.000 2.440 90 D HA 0.120 4.760 4.640 -0.000 0.000 0.269 90 D C 0.789 177.096 176.300 0.012 0.000 1.249 90 D CA -0.298 53.707 54.000 0.008 0.000 1.055 90 D CB 0.340 41.139 40.800 -0.000 0.000 1.104 90 D HN 0.423 nan 8.370 nan 0.000 0.561 91 K N -1.066 119.339 120.400 0.009 0.000 2.160 91 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 91 K C 0.653 177.257 176.600 0.007 0.000 1.047 91 K CA 1.451 57.743 56.287 0.009 0.000 0.930 91 K CB -0.135 32.368 32.500 0.006 0.000 0.720 91 K HN 0.396 nan 8.250 nan 0.000 0.450 92 D N -0.712 119.689 120.400 0.002 0.000 2.340 92 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 92 D C 0.889 177.185 176.300 -0.006 0.000 1.039 92 D CA 0.628 54.627 54.000 -0.002 0.000 0.866 92 D CB 0.519 41.316 40.800 -0.005 0.000 0.913 92 D HN 0.377 nan 8.370 nan 0.000 0.523 93 G N 0.252 109.050 108.800 -0.003 0.000 2.143 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 93 G C 0.221 175.102 174.900 -0.033 0.000 0.991 93 G CA 0.243 45.336 45.100 -0.012 0.000 0.689 93 G HN 0.286 nan 8.290 nan 0.000 0.522 94 V N 0.502 120.401 119.914 -0.026 0.000 2.398 94 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 94 V C 0.553 176.623 176.094 -0.041 0.000 1.026 94 V CA -0.200 62.078 62.300 -0.037 0.000 0.868 94 V CB 1.670 33.476 31.823 -0.027 0.000 0.982 94 V HN 1.130 nan 8.190 nan 0.000 0.443 95 A N 3.768 126.549 122.820 -0.066 0.000 2.273 95 A HA 0.576 4.896 4.320 -0.000 0.000 0.320 95 A C -0.390 177.141 177.584 -0.088 0.000 1.358 95 A CA -0.641 51.348 52.037 -0.080 0.000 0.910 95 A CB 0.129 19.056 19.000 -0.120 0.000 1.159 95 A HN 0.759 nan 8.150 nan 0.000 0.526 96 D N 2.279 122.643 120.400 -0.060 0.000 2.295 96 D HA 0.329 4.969 4.640 -0.000 0.000 0.248 96 D C -0.246 176.018 176.300 -0.060 0.000 1.154 96 D CA 0.293 54.267 54.000 -0.044 0.000 0.857 96 D CB 1.727 42.518 40.800 -0.015 0.000 1.117 96 D HN 0.187 nan 8.370 nan 0.000 0.468 97 V N 1.875 121.749 119.914 -0.067 0.000 2.427 97 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 97 V C 0.359 176.471 176.094 0.030 0.000 1.034 97 V CA -0.351 61.897 62.300 -0.088 0.000 0.893 97 V CB 1.641 33.345 31.823 -0.199 0.000 0.982 97 V HN 0.486 nan 8.190 nan 0.000 0.452 98 S N 5.744 121.464 115.700 0.033 0.000 2.673 98 S HA 0.667 5.137 4.470 -0.000 0.000 0.256 98 S C -1.012 173.627 174.600 0.065 0.000 1.141 98 S CA -0.364 57.883 58.200 0.078 0.000 1.109 98 S CB 0.208 63.431 63.200 0.039 0.000 1.101 98 S HN 0.567 nan 8.310 nan 0.000 0.471 99 I N 2.902 123.535 120.570 0.105 0.000 2.689 99 I HA 0.517 4.687 4.170 -0.000 0.000 0.299 99 I C -0.328 175.861 176.117 0.120 0.000 1.059 99 I CA -0.665 60.700 61.300 0.110 0.000 1.055 99 I CB 2.298 40.391 38.000 0.155 0.000 1.243 99 I HN 0.514 nan 8.210 nan 0.000 0.425 100 E N 3.977 124.237 120.200 0.099 0.000 2.199 100 E HA 0.407 4.757 4.350 -0.000 0.000 0.265 100 E C -1.840 174.822 176.600 0.104 0.000 0.882 100 E CA -0.544 55.917 56.400 0.101 0.000 0.759 100 E CB 2.017 31.757 29.700 0.067 0.000 1.148 100 E HN 0.566 nan 8.360 nan 0.000 0.412 101 D N 1.535 122.010 120.400 0.124 0.000 2.780 101 D HA 0.200 4.840 4.640 -0.000 0.000 0.242 101 D C -0.116 176.251 176.300 0.111 0.000 1.135 101 D CA -0.443 53.628 54.000 0.117 0.000 0.859 101 D CB 1.559 42.442 40.800 0.139 0.000 1.530 101 D HN 0.295 nan 8.370 nan 0.000 0.493 102 S N 1.196 116.950 115.700 0.090 0.000 2.539 102 S HA 0.102 4.572 4.470 -0.000 0.000 0.221 102 S C 1.170 175.823 174.600 0.087 0.000 0.987 102 S CA -0.221 58.026 58.200 0.078 0.000 0.929 102 S CB 0.428 63.660 63.200 0.054 0.000 0.832 102 S HN 0.304 nan 8.310 nan 0.000 0.492 103 V N 2.511 122.493 119.914 0.113 0.000 2.575 103 V HA 0.256 4.376 4.120 -0.000 0.000 0.242 103 V C 1.368 177.612 176.094 0.250 0.000 1.045 103 V CA 0.523 62.923 62.300 0.167 0.000 1.065 103 V CB -0.520 31.378 31.823 0.126 0.000 0.717 103 V HN 0.699 nan 8.190 nan 0.000 0.467 104 I N -1.103 119.579 120.570 0.187 0.000 3.060 104 I HA 0.484 4.654 4.170 -0.000 0.000 0.285 104 I C 0.135 176.358 176.117 0.176 0.000 1.190 104 I CA 0.510 61.929 61.300 0.198 0.000 1.363 104 I CB 0.828 38.929 38.000 0.170 0.000 1.396 104 I HN 0.123 nan 8.210 nan 0.000 0.607 105 S N 2.635 118.430 115.700 0.159 0.000 2.596 105 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 105 S C -0.197 174.438 174.600 0.057 0.000 1.155 105 S CA -0.884 57.382 58.200 0.109 0.000 0.827 105 S CB 1.584 64.847 63.200 0.105 0.000 1.130 105 S HN 0.711 nan 8.310 nan 0.000 0.467 106 L N 2.374 123.621 121.223 0.040 0.000 2.769 106 L HA 0.387 4.727 4.340 -0.000 0.000 0.240 106 L C 0.194 177.067 176.870 0.004 0.000 1.163 106 L CA -0.072 54.767 54.840 -0.002 0.000 0.962 106 L CB 0.125 42.192 42.059 0.014 0.000 1.258 106 L HN 0.698 nan 8.230 nan 0.000 0.513 107 S N -1.922 113.792 115.700 0.024 0.000 2.615 107 S HA 0.810 5.280 4.470 -0.000 0.000 0.269 107 S C -0.085 174.536 174.600 0.035 0.000 1.161 107 S CA -0.197 58.016 58.200 0.022 0.000 0.817 107 S CB 2.101 65.312 63.200 0.018 0.000 1.131 107 S HN 0.314 nan 8.310 nan 0.000 0.467 108 G N 1.344 110.163 108.800 0.033 0.000 2.593 108 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 108 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 108 G C 0.138 175.086 174.900 0.079 0.000 1.312 108 G CA 0.547 45.670 45.100 0.037 0.000 0.896 108 G HN 0.842 nan 8.290 nan 0.000 0.574 109 D N -0.383 120.070 120.400 0.088 0.000 2.178 109 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 109 D C 1.713 178.244 176.300 0.385 0.000 0.974 109 D CA 1.221 55.332 54.000 0.185 0.000 0.841 109 D CB -0.130 40.761 40.800 0.151 0.000 0.953 109 D HN 0.592 nan 8.370 nan 0.000 0.478 110 H N -0.799 118.350 119.070 0.132 0.000 2.537 110 H HA 0.134 4.690 4.556 -0.000 0.000 0.295 110 H C 0.477 175.952 175.328 0.245 0.000 1.054 110 H CA -0.835 55.348 56.048 0.226 0.000 1.156 110 H CB 0.252 30.080 29.762 0.110 0.000 1.468 110 H HN 0.028 nan 8.280 nan 0.000 0.551 111 C N 2.422 121.867 119.300 0.242 0.000 2.590 111 C HA 0.006 4.466 4.460 -0.000 0.000 0.411 111 C C 2.038 176.990 174.990 -0.063 0.000 1.420 111 C CA -0.178 58.882 59.018 0.070 0.000 1.643 111 C CB -1.378 26.374 27.740 0.019 0.000 2.528 111 C HN 0.696 nan 8.230 nan 0.000 0.606 112 I N 4.467 124.956 120.570 -0.135 0.000 3.956 112 I HA 0.347 4.517 4.170 -0.000 0.000 0.333 112 I C 0.545 176.469 176.117 -0.322 0.000 1.302 112 I CA -0.169 60.953 61.300 -0.295 0.000 1.122 112 I CB -0.351 37.503 38.000 -0.244 0.000 1.013 112 I HN 0.479 nan 8.210 nan 0.000 0.405 113 I N 3.673 124.094 120.570 -0.247 0.000 2.683 113 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 113 I C 1.479 177.486 176.117 -0.184 0.000 1.175 113 I CA 1.406 62.579 61.300 -0.212 0.000 1.429 113 I CB 0.389 38.303 38.000 -0.142 0.000 1.371 113 I HN 0.565 nan 8.210 nan 0.000 0.569 114 G N 4.948 113.652 108.800 -0.160 0.000 2.157 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 114 G C 0.326 175.147 174.900 -0.132 0.000 0.979 114 G CA -0.290 44.739 45.100 -0.118 0.000 0.650 114 G HN 0.616 nan 8.290 nan 0.000 0.529 115 R N -0.641 119.743 120.500 -0.193 0.000 2.893 115 R HA 0.696 5.036 4.340 -0.000 0.000 0.245 115 R C -0.547 175.680 176.300 -0.122 0.000 1.192 115 R CA -0.442 55.540 56.100 -0.196 0.000 1.077 115 R CB 0.852 30.927 30.300 -0.375 0.000 1.253 115 R HN 0.104 nan 8.270 nan 0.000 0.505 116 T N 1.853 116.368 114.554 -0.064 0.000 2.758 116 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 116 T C -0.735 173.965 174.700 -0.000 0.000 0.981 116 T CA -0.554 61.532 62.100 -0.023 0.000 0.965 116 T CB 0.851 69.717 68.868 -0.002 0.000 0.927 116 T HN 0.142 nan 8.240 nan 0.000 0.448 117 L N 5.637 126.850 121.223 -0.017 0.000 2.305 117 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 117 L C -0.857 176.001 176.870 -0.021 0.000 1.085 117 L CA -0.012 54.814 54.840 -0.023 0.000 0.813 117 L CB 0.718 42.782 42.059 0.007 0.000 1.157 117 L HN 0.414 nan 8.230 nan 0.000 0.436 118 V N 5.653 125.561 119.914 -0.009 0.000 2.588 118 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 118 V C -0.584 175.534 176.094 0.041 0.000 1.042 118 V CA -0.812 61.460 62.300 -0.046 0.000 0.877 118 V CB 1.891 33.603 31.823 -0.184 0.000 0.996 118 V HN 0.555 nan 8.190 nan 0.000 0.425 119 V N 4.675 124.609 119.914 0.033 0.000 2.483 119 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 119 V C -0.414 175.666 176.094 -0.023 0.000 1.035 119 V CA -0.179 62.200 62.300 0.131 0.000 0.896 119 V CB 1.371 33.281 31.823 0.145 0.000 0.986 119 V HN 0.904 nan 8.190 nan 0.000 0.447 120 H N 3.613 122.785 119.070 0.170 0.000 2.544 120 H HA 0.308 4.864 4.556 -0.000 0.000 0.342 120 H C 0.649 176.137 175.328 0.266 0.000 1.185 120 H CA -0.044 56.120 56.048 0.193 0.000 1.264 120 H CB 2.087 31.980 29.762 0.219 0.000 1.607 120 H HN 0.845 nan 8.280 nan 0.000 0.550 121 E N 1.384 121.791 120.200 0.345 0.000 2.051 121 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 121 E C -0.319 176.427 176.600 0.244 0.000 0.991 121 E CA 1.251 57.823 56.400 0.285 0.000 0.799 121 E CB 0.368 30.180 29.700 0.187 0.000 0.748 121 E HN 0.431 nan 8.360 nan 0.000 0.449 122 K N -0.691 119.808 120.400 0.166 0.000 2.346 122 K HA 0.559 4.879 4.320 -0.000 0.000 0.238 122 K C -0.796 175.802 176.600 -0.004 0.000 1.039 122 K CA -0.602 55.695 56.287 0.016 0.000 0.861 122 K CB 1.623 34.145 32.500 0.037 0.000 1.278 122 K HN 0.033 nan 8.250 nan 0.000 0.460 123 A N 1.127 123.913 122.820 -0.056 0.000 2.462 123 A HA 0.025 4.345 4.320 -0.000 0.000 0.243 123 A C -0.281 177.334 177.584 0.051 0.000 1.076 123 A CA 0.043 52.071 52.037 -0.015 0.000 0.773 123 A CB 0.051 19.032 19.000 -0.032 0.000 1.010 123 A HN 0.660 nan 8.150 nan 0.000 0.493 124 D N 1.153 121.612 120.400 0.099 0.000 2.317 124 D HA 0.156 4.796 4.640 -0.000 0.000 0.252 124 D C 0.229 176.613 176.300 0.141 0.000 1.174 124 D CA -0.202 53.900 54.000 0.170 0.000 0.866 124 D CB 1.034 42.012 40.800 0.296 0.000 1.127 124 D HN 0.529 nan 8.370 nan 0.000 0.467 125 D N 3.771 124.246 120.400 0.125 0.000 2.349 125 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 125 D C 1.192 177.559 176.300 0.112 0.000 1.029 125 D CA -0.108 53.947 54.000 0.092 0.000 0.879 125 D CB -0.506 40.328 40.800 0.058 0.000 0.906 125 D HN 0.552 nan 8.370 nan 0.000 0.528 126 L N -1.273 120.064 121.223 0.189 0.000 4.232 126 L HA -0.230 4.110 4.340 -0.000 0.000 0.415 126 L C 1.304 178.203 176.870 0.048 0.000 1.168 126 L CA 0.214 55.110 54.840 0.093 0.000 0.966 126 L CB -2.192 39.885 42.059 0.029 0.000 2.052 126 L HN 0.436 nan 8.230 nan 0.000 0.887 127 G N -0.532 108.374 108.800 0.176 0.000 2.148 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 127 G C 0.694 175.619 174.900 0.041 0.000 0.981 127 G CA 0.646 45.809 45.100 0.105 0.000 0.670 127 G HN 0.539 nan 8.290 nan 0.000 0.528 128 K N 0.368 120.792 120.400 0.040 0.000 2.444 128 K HA 0.304 4.624 4.320 -0.000 0.000 0.193 128 K C 1.815 178.426 176.600 0.019 0.000 1.024 128 K CA 0.254 56.553 56.287 0.021 0.000 1.077 128 K CB 0.444 32.955 32.500 0.019 0.000 0.833 128 K HN 0.420 nan 8.250 nan 0.000 0.517 129 G N 0.037 108.852 108.800 0.025 0.000 2.621 129 G HA2 0.266 4.226 3.960 -0.000 0.000 0.271 129 G HA3 0.266 4.226 3.960 -0.000 0.000 0.271 129 G C 0.384 175.289 174.900 0.009 0.000 1.236 129 G CA -0.426 44.684 45.100 0.016 0.000 0.958 129 G HN 0.220 nan 8.290 nan 0.000 0.512 130 G N -0.430 108.373 108.800 0.006 0.000 3.805 130 G HA2 0.368 4.328 3.960 -0.000 0.000 0.290 130 G HA3 0.368 4.328 3.960 -0.000 0.000 0.290 130 G C 0.103 175.004 174.900 0.000 0.000 1.077 130 G CA -0.263 44.838 45.100 0.003 0.000 0.852 130 G HN 0.780 nan 8.290 nan 0.000 0.531 131 N N -1.694 117.006 118.700 -0.001 0.000 2.571 131 N HA 0.202 4.942 4.740 -0.000 0.000 0.273 131 N C 0.620 176.125 175.510 -0.008 0.000 1.340 131 N CA -1.017 52.031 53.050 -0.005 0.000 0.789 131 N CB 1.349 39.833 38.487 -0.005 0.000 1.514 131 N HN -0.045 nan 8.380 nan 0.000 0.499 132 E N -0.201 119.993 120.200 -0.011 0.000 2.118 132 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 132 E C 0.806 177.391 176.600 -0.026 0.000 0.992 132 E CA 1.384 57.775 56.400 -0.015 0.000 0.804 132 E CB 0.061 29.752 29.700 -0.014 0.000 0.741 132 E HN 0.655 nan 8.360 nan 0.000 0.458 133 E N 0.315 120.496 120.200 -0.032 0.000 2.171 133 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 133 E C 1.919 178.473 176.600 -0.076 0.000 0.997 133 E CA 1.281 57.648 56.400 -0.056 0.000 0.810 133 E CB -0.405 29.268 29.700 -0.044 0.000 0.738 133 E HN 0.166 nan 8.360 nan 0.000 0.467 134 S N -1.083 114.593 115.700 -0.040 0.000 2.383 134 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 134 S C 1.958 176.563 174.600 0.008 0.000 1.030 134 S CA 1.966 60.156 58.200 -0.016 0.000 1.002 134 S CB -0.637 62.572 63.200 0.014 0.000 0.829 134 S HN 0.603 nan 8.310 nan 0.000 0.467 135 T N -1.995 112.560 114.554 0.001 0.000 3.160 135 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 135 T C 1.347 176.064 174.700 0.029 0.000 1.147 135 T CA 0.519 62.633 62.100 0.023 0.000 1.064 135 T CB -0.040 68.832 68.868 0.007 0.000 0.949 135 T HN 0.404 nan 8.240 nan 0.000 0.526 136 K N 0.480 120.846 120.400 -0.057 0.000 2.325 136 K HA 0.152 4.472 4.320 -0.000 0.000 0.203 136 K C 2.107 178.474 176.600 -0.389 0.000 1.128 136 K CA 0.989 57.213 56.287 -0.106 0.000 0.931 136 K CB 0.640 33.061 32.500 -0.131 0.000 1.125 136 K HN 0.425 nan 8.250 nan 0.000 0.487 137 T N -3.773 110.472 114.554 -0.516 0.000 2.986 137 T HA 0.227 4.577 4.350 -0.000 0.000 0.264 137 T C 1.233 175.520 174.700 -0.688 0.000 0.964 137 T CA 0.378 62.078 62.100 -0.666 0.000 0.895 137 T CB 1.114 69.770 68.868 -0.352 0.000 1.163 137 T HN 0.273 nan 8.240 nan 0.000 0.517 138 G N 2.753 111.183 108.800 -0.618 0.000 2.153 138 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 138 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 138 G C 0.349 175.213 174.900 -0.060 0.000 0.994 138 G CA 0.087 45.068 45.100 -0.199 0.000 0.698 138 G HN 0.641 nan 8.290 nan 0.000 0.521 139 N N -2.162 116.483 118.700 -0.092 0.000 2.735 139 N HA -0.265 4.475 4.740 -0.000 0.000 0.248 139 N C 1.364 176.871 175.510 -0.005 0.000 1.083 139 N CA 1.454 54.483 53.050 -0.035 0.000 0.703 139 N CB -1.313 37.169 38.487 -0.009 0.000 1.005 139 N HN 1.550 nan 8.380 nan 0.000 0.550 140 A N -0.236 122.568 122.820 -0.026 0.000 2.238 140 A HA 0.446 4.766 4.320 -0.000 0.000 0.208 140 A C 1.549 179.195 177.584 0.103 0.000 1.177 140 A CA 1.548 53.594 52.037 0.014 0.000 0.804 140 A CB -0.103 18.866 19.000 -0.051 0.000 0.823 140 A HN 1.170 nan 8.150 nan 0.000 0.482 141 G N -0.332 108.530 108.800 0.102 0.000 2.593 141 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.237 141 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.237 141 G C 0.374 175.459 174.900 0.308 0.000 1.312 141 G CA 0.238 45.437 45.100 0.164 0.000 0.896 141 G HN 1.715 nan 8.290 nan 0.000 0.574 142 S N -0.457 115.382 115.700 0.233 0.000 2.608 142 S HA 0.582 5.052 4.470 -0.000 0.000 0.261 142 S C 0.455 175.149 174.600 0.156 0.000 1.314 142 S CA 0.312 58.626 58.200 0.190 0.000 0.992 142 S CB 0.961 64.221 63.200 0.100 0.000 0.935 142 S HN 0.833 nan 8.310 nan 0.000 0.564 143 R N 1.122 121.617 120.500 -0.008 0.000 2.198 143 R HA 0.374 4.714 4.340 -0.000 0.000 0.339 143 R C 0.465 176.694 176.300 -0.119 0.000 1.020 143 R CA -0.310 55.654 56.100 -0.228 0.000 0.864 143 R CB 0.441 30.598 30.300 -0.239 0.000 1.105 143 R HN 0.620 nan 8.270 nan 0.000 0.463 144 L N 1.364 122.522 121.223 -0.108 0.000 2.162 144 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 144 L C 0.819 177.651 176.870 -0.063 0.000 1.086 144 L CA 0.551 55.359 54.840 -0.054 0.000 0.778 144 L CB 0.054 42.090 42.059 -0.038 0.000 0.928 144 L HN 0.618 nan 8.230 nan 0.000 0.446 145 A N -0.973 121.799 122.820 -0.080 0.000 2.604 145 A HA 0.623 4.943 4.320 -0.000 0.000 0.295 145 A C -1.155 176.391 177.584 -0.063 0.000 1.067 145 A CA -0.552 51.450 52.037 -0.059 0.000 0.683 145 A CB 1.341 20.316 19.000 -0.042 0.000 1.281 145 A HN 0.264 nan 8.150 nan 0.000 0.407 146 c N -0.774 117.797 118.600 -0.049 0.000 3.321 146 c HA 1.053 5.623 4.570 -0.000 0.000 0.329 146 c C 0.064 174.140 174.090 -0.024 0.000 1.394 146 c CA 0.024 56.325 56.329 -0.046 0.000 1.291 146 c CB 1.220 43.678 42.510 -0.087 0.000 1.606 146 c HN 2.479 nan 8.230 nan 0.000 0.463 147 G N -0.092 108.699 108.800 -0.015 0.000 2.646 147 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 147 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 147 G C -1.631 173.260 174.900 -0.014 0.000 1.445 147 G CA -0.485 44.609 45.100 -0.010 0.000 0.814 147 G HN 1.351 nan 8.290 nan 0.000 0.495 148 V N 1.175 121.077 119.914 -0.020 0.000 2.530 148 V HA 0.279 4.399 4.120 -0.000 0.000 0.282 148 V C 0.594 176.661 176.094 -0.045 0.000 1.048 148 V CA -0.315 61.964 62.300 -0.035 0.000 0.997 148 V CB 1.169 32.973 31.823 -0.032 0.000 0.987 148 V HN 0.526 nan 8.190 nan 0.000 0.477 149 I N 4.487 125.003 120.570 -0.090 0.000 2.436 149 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 149 I C 0.980 177.022 176.117 -0.124 0.000 1.083 149 I CA 0.631 61.847 61.300 -0.139 0.000 1.372 149 I CB 0.509 38.314 38.000 -0.325 0.000 1.408 149 I HN 0.750 nan 8.210 nan 0.000 0.516 150 G N 6.526 115.280 108.800 -0.077 0.000 2.473 150 G HA2 0.676 4.636 3.960 -0.000 0.000 0.321 150 G HA3 0.676 4.636 3.960 -0.000 0.000 0.321 150 G C -0.471 174.403 174.900 -0.044 0.000 1.200 150 G CA -0.843 44.223 45.100 -0.056 0.000 0.963 150 G HN 0.469 nan 8.290 nan 0.000 0.483 151 I N 1.008 121.557 120.570 -0.035 0.000 2.648 151 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 151 I C 0.855 176.973 176.117 0.001 0.000 1.153 151 I CA 0.189 61.479 61.300 -0.017 0.000 1.426 151 I CB 1.076 39.068 38.000 -0.014 0.000 1.381 151 I HN 0.517 nan 8.210 nan 0.000 0.571 152 A N 6.128 128.958 122.820 0.016 0.000 2.430 152 A HA 0.658 4.978 4.320 -0.000 0.000 0.300 152 A C -0.626 176.978 177.584 0.033 0.000 1.124 152 A CA -0.763 51.288 52.037 0.024 0.000 0.766 152 A CB 1.381 20.398 19.000 0.028 0.000 1.328 152 A HN 0.730 nan 8.150 nan 0.000 0.424 153 Q N 0.000 119.820 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481