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 2c41_1_L DATA FIRST_RESID 4 DATA SEQUENCE TTTLKEQVLT TLKREQANAV VMYLNYKKYH WLTYGPLFRD LHLLFEEQGS DATA SEQUENCE EVFAMIDELA ERSLMLDGQP VADPADYLKV ATVTPSSGQL TVKQMIEEAI DATA SEQUENCE ANHELIITEM HQDAEIATEA GDIGTADLYT RLVQTHQKHR WFLKEFLAKG DATA SEQUENCE DGLVS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.001 0.000 1.109 4 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 4 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 5 T N -1.357 113.199 114.554 0.002 0.000 2.907 5 T HA 0.591 4.941 4.350 0.000 0.000 0.290 5 T C 1.246 175.949 174.700 0.005 0.000 1.066 5 T CA -0.024 62.078 62.100 0.003 0.000 1.012 5 T CB 1.257 70.127 68.868 0.004 0.000 1.184 5 T HN 0.676 nan 8.240 nan 0.000 0.522 6 T N 1.029 115.586 114.554 0.005 0.000 2.788 6 T HA -0.075 4.276 4.350 0.000 0.000 0.268 6 T C 1.754 176.460 174.700 0.009 0.000 1.044 6 T CA 1.093 63.197 62.100 0.006 0.000 1.139 6 T CB -0.370 68.502 68.868 0.005 0.000 0.867 6 T HN 0.394 nan 8.240 nan 0.000 0.454 7 L N 1.161 122.390 121.223 0.009 0.000 2.093 7 L HA 0.061 4.401 4.340 0.000 0.000 0.208 7 L C 2.189 179.068 176.870 0.015 0.000 1.085 7 L CA 1.700 56.548 54.840 0.013 0.000 0.755 7 L CB -0.581 41.485 42.059 0.013 0.000 0.904 7 L HN 0.114 nan 8.230 nan 0.000 0.435 8 K N -0.770 119.637 120.400 0.012 0.000 2.063 8 K HA -0.235 4.085 4.320 0.000 0.000 0.208 8 K C 2.022 178.630 176.600 0.013 0.000 1.048 8 K CA 1.498 57.791 56.287 0.011 0.000 0.928 8 K CB -0.079 32.425 32.500 0.006 0.000 0.713 8 K HN 0.179 nan 8.250 nan 0.000 0.442 9 E N 1.279 121.486 120.200 0.011 0.000 2.110 9 E HA -0.179 4.171 4.350 0.000 0.000 0.193 9 E C 1.873 178.483 176.600 0.017 0.000 0.988 9 E CA 1.441 57.848 56.400 0.011 0.000 0.804 9 E CB 0.076 29.781 29.700 0.008 0.000 0.745 9 E HN 0.258 nan 8.360 nan 0.000 0.458 10 Q N -0.611 119.201 119.800 0.019 0.000 2.084 10 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 10 Q C 2.254 178.277 176.000 0.038 0.000 0.978 10 Q CA 1.533 57.350 55.803 0.024 0.000 0.844 10 Q CB -0.020 28.731 28.738 0.021 0.000 0.898 10 Q HN 0.203 nan 8.270 nan 0.000 0.426 11 V N 1.386 121.326 119.914 0.044 0.000 2.287 11 V HA -0.283 3.838 4.120 0.000 0.000 0.248 11 V C 2.238 178.373 176.094 0.068 0.000 1.053 11 V CA 1.639 63.980 62.300 0.068 0.000 1.027 11 V CB -0.573 31.282 31.823 0.053 0.000 0.646 11 V HN 0.351 nan 8.190 nan 0.000 0.447 12 L N -0.369 120.878 121.223 0.040 0.000 2.079 12 L HA -0.199 4.141 4.340 0.000 0.000 0.210 12 L C 2.631 179.525 176.870 0.041 0.000 1.081 12 L CA 2.000 56.859 54.840 0.033 0.000 0.752 12 L CB -0.975 41.093 42.059 0.016 0.000 0.896 12 L HN 0.367 nan 8.230 nan 0.000 0.433 13 T N -1.184 113.392 114.554 0.037 0.000 2.746 13 T HA -0.198 4.152 4.350 0.000 0.000 0.267 13 T C 1.954 176.683 174.700 0.049 0.000 1.039 13 T CA 1.949 64.070 62.100 0.033 0.000 1.142 13 T CB -0.410 68.472 68.868 0.022 0.000 0.866 13 T HN 0.605 nan 8.240 nan 0.000 0.444 14 T N 1.367 115.962 114.554 0.069 0.000 2.746 14 T HA -0.012 4.338 4.350 0.000 0.000 0.267 14 T C 2.035 176.828 174.700 0.154 0.000 1.039 14 T CA 0.908 63.061 62.100 0.088 0.000 1.142 14 T CB -0.777 68.153 68.868 0.103 0.000 0.866 14 T HN 0.289 nan 8.240 nan 0.000 0.444 15 L N 0.418 121.745 121.223 0.173 0.000 2.083 15 L HA -0.031 4.309 4.340 0.000 0.000 0.209 15 L C 3.128 180.063 176.870 0.109 0.000 1.083 15 L CA 1.481 56.417 54.840 0.160 0.000 0.752 15 L CB -0.453 41.651 42.059 0.075 0.000 0.899 15 L HN 0.251 nan 8.230 nan 0.000 0.433 16 K N -0.194 120.252 120.400 0.076 0.000 2.026 16 K HA -0.228 4.092 4.320 0.000 0.000 0.208 16 K C 2.256 178.903 176.600 0.077 0.000 1.048 16 K CA 1.455 57.779 56.287 0.062 0.000 0.929 16 K CB -0.206 32.313 32.500 0.032 0.000 0.713 16 K HN 0.196 nan 8.250 nan 0.000 0.439 17 R N 1.308 121.847 120.500 0.066 0.000 2.073 17 R HA -0.148 4.192 4.340 0.000 0.000 0.234 17 R C 1.979 178.321 176.300 0.069 0.000 1.134 17 R CA 1.501 57.635 56.100 0.057 0.000 0.952 17 R CB 0.054 30.372 30.300 0.029 0.000 0.850 17 R HN 0.146 nan 8.270 nan 0.000 0.433 18 E N 0.485 120.737 120.200 0.086 0.000 2.077 18 E HA -0.259 4.091 4.350 0.000 0.000 0.193 18 E C 1.919 178.588 176.600 0.116 0.000 0.989 18 E CA 1.146 57.609 56.400 0.105 0.000 0.800 18 E CB -0.206 29.622 29.700 0.215 0.000 0.746 18 E HN 0.526 nan 8.360 nan 0.000 0.452 19 Q N 0.525 120.398 119.800 0.122 0.000 2.050 19 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 19 Q C 2.113 178.195 176.000 0.136 0.000 0.980 19 Q CA 1.569 57.440 55.803 0.113 0.000 0.840 19 Q CB -0.086 28.723 28.738 0.120 0.000 0.898 19 Q HN 0.187 nan 8.270 nan 0.000 0.424 20 A N 1.102 124.036 122.820 0.191 0.000 1.908 20 A HA -0.240 4.080 4.320 0.000 0.000 0.218 20 A C 1.730 179.382 177.584 0.114 0.000 1.181 20 A CA 1.788 53.981 52.037 0.260 0.000 0.627 20 A CB -0.907 18.243 19.000 0.250 0.000 0.818 20 A HN 0.621 nan 8.150 nan 0.000 0.445 21 N N -0.020 118.729 118.700 0.082 0.000 2.104 21 N HA -0.125 4.615 4.740 0.000 0.000 0.190 21 N C 1.977 177.520 175.510 0.055 0.000 1.024 21 N CA 1.022 54.100 53.050 0.047 0.000 0.853 21 N CB -0.252 38.251 38.487 0.025 0.000 1.008 21 N HN 0.518 nan 8.380 nan 0.000 0.424 22 A N 0.825 123.690 122.820 0.075 0.000 1.902 22 A HA -0.097 4.223 4.320 0.000 0.000 0.217 22 A C 2.418 180.037 177.584 0.057 0.000 1.181 22 A CA 1.149 53.243 52.037 0.096 0.000 0.623 22 A CB -0.732 18.310 19.000 0.071 0.000 0.818 22 A HN 0.097 nan 8.150 nan 0.000 0.443 23 V N -0.419 119.468 119.914 -0.046 0.000 2.295 23 V HA -0.230 3.890 4.120 0.000 0.000 0.246 23 V C 2.580 178.645 176.094 -0.047 0.000 1.049 23 V CA 2.058 64.273 62.300 -0.143 0.000 1.024 23 V CB -0.791 30.675 31.823 -0.596 0.000 0.648 23 V HN 0.374 nan 8.190 nan 0.000 0.447 24 V N -0.807 119.075 119.914 -0.054 0.000 2.358 24 V HA -0.305 3.815 4.120 0.000 0.000 0.246 24 V C 2.343 178.398 176.094 -0.065 0.000 1.047 24 V CA 2.359 64.630 62.300 -0.048 0.000 1.035 24 V CB -0.626 31.183 31.823 -0.024 0.000 0.658 24 V HN 0.517 nan 8.190 nan 0.000 0.452 25 M N -0.584 119.006 119.600 -0.017 0.000 2.117 25 M HA -0.191 4.290 4.480 0.000 0.000 0.262 25 M C 2.052 178.373 176.300 0.035 0.000 1.065 25 M CA 1.926 57.209 55.300 -0.030 0.000 1.114 25 M CB -0.771 31.871 32.600 0.071 0.000 1.361 25 M HN 0.474 nan 8.290 nan 0.000 0.408 26 Y N 0.198 120.512 120.300 0.023 0.000 2.114 26 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 26 Y C 1.751 177.599 175.900 -0.086 0.000 1.143 26 Y CA 2.068 60.197 58.100 0.048 0.000 1.135 26 Y CB -0.642 37.863 38.460 0.076 0.000 0.980 26 Y HN 0.246 nan 8.280 nan 0.000 0.499 27 L N 0.261 121.309 121.223 -0.291 0.000 2.083 27 L HA -0.266 4.075 4.340 0.000 0.000 0.209 27 L C 2.164 178.721 176.870 -0.520 0.000 1.083 27 L CA 1.839 56.427 54.840 -0.421 0.000 0.752 27 L CB -0.768 41.190 42.059 -0.168 0.000 0.899 27 L HN 0.356 nan 8.230 nan 0.000 0.433 28 N N -0.969 117.433 118.700 -0.497 0.000 2.069 28 N HA -0.243 4.497 4.740 0.000 0.000 0.191 28 N C 1.897 176.621 175.510 -1.310 0.000 1.031 28 N CA 1.229 53.786 53.050 -0.821 0.000 0.852 28 N CB -0.185 37.901 38.487 -0.668 0.000 1.018 28 N HN 0.181 nan 8.380 nan 0.000 0.423 29 Y N 1.650 121.446 120.300 -0.839 0.000 2.207 29 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 29 Y C 2.215 177.655 175.900 -0.766 0.000 1.156 29 Y CA 1.077 58.782 58.100 -0.659 0.000 1.182 29 Y CB -0.012 38.263 38.460 -0.309 0.000 0.979 29 Y HN -0.062 nan 8.280 nan 0.000 0.521 30 K N 0.388 120.289 120.400 -0.831 0.000 2.057 30 K HA -0.195 4.125 4.320 0.000 0.000 0.207 30 K C 2.084 177.973 176.600 -1.186 0.000 1.049 30 K CA 1.305 56.861 56.287 -1.217 0.000 0.931 30 K CB -0.549 31.031 32.500 -1.533 0.000 0.714 30 K HN 0.311 nan 8.250 nan 0.000 0.440 31 K N 0.221 120.147 120.400 -0.790 0.000 2.044 31 K HA -0.205 4.115 4.320 0.000 0.000 0.210 31 K C 2.106 178.578 176.600 -0.214 0.000 1.049 31 K CA 1.652 57.734 56.287 -0.341 0.000 0.927 31 K CB -0.202 32.104 32.500 -0.323 0.000 0.713 31 K HN 0.007 nan 8.250 nan 0.000 0.443 32 Y N -0.058 119.987 120.300 -0.425 0.000 2.145 32 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 32 Y C 2.507 178.182 175.900 -0.374 0.000 1.145 32 Y CA 1.552 59.242 58.100 -0.685 0.000 1.148 32 Y CB -1.494 36.019 38.460 -1.579 0.000 0.981 32 Y HN 0.387 nan 8.280 nan 0.000 0.507 33 H N -0.756 118.194 119.070 -0.200 0.000 2.289 33 H HA -0.232 4.325 4.556 0.000 0.000 0.296 33 H C 1.718 177.186 175.328 0.233 0.000 1.091 33 H CA 2.541 58.570 56.048 -0.030 0.000 1.274 33 H CB -0.419 29.110 29.762 -0.388 0.000 1.364 33 H HN 0.216 nan 8.280 nan 0.000 0.490 34 W N -0.029 121.356 121.300 0.140 0.000 2.418 34 W HA 0.048 4.708 4.660 0.000 0.000 0.292 34 W C 1.774 178.404 176.519 0.184 0.000 1.213 34 W CA 0.531 57.955 57.345 0.130 0.000 1.283 34 W CB -0.512 29.006 29.460 0.096 0.000 1.119 34 W HN 0.262 nan 8.180 nan 0.000 0.542 35 L N -0.292 121.164 121.223 0.388 0.000 2.640 35 L HA 0.146 4.486 4.340 0.000 0.000 0.230 35 L C 1.144 178.269 176.870 0.426 0.000 1.123 35 L CA 0.122 55.165 54.840 0.338 0.000 0.900 35 L CB -0.563 41.650 42.059 0.257 0.000 1.146 35 L HN -0.314 nan 8.230 nan 0.000 0.484 36 T N 0.537 115.348 114.554 0.428 0.000 2.900 36 T HA 0.208 4.558 4.350 0.000 0.000 0.307 36 T C -0.601 174.469 174.700 0.616 0.000 1.065 36 T CA 0.214 62.571 62.100 0.429 0.000 1.105 36 T CB 0.389 69.504 68.868 0.411 0.000 0.979 36 T HN 0.283 nan 8.240 nan 0.000 0.544 37 Y N -0.406 120.102 120.300 0.346 0.000 2.750 37 Y HA 0.648 5.198 4.550 0.000 0.000 0.335 37 Y C -0.086 175.940 175.900 0.210 0.000 1.252 37 Y CA -0.621 57.638 58.100 0.266 0.000 1.064 37 Y CB 0.549 39.080 38.460 0.118 0.000 1.321 37 Y HN 1.130 nan 8.280 nan 0.000 0.451 38 G N 0.226 109.188 108.800 0.271 0.000 2.655 38 G HA2 -0.068 3.892 3.960 0.000 0.000 0.680 38 G HA3 -0.068 3.892 3.960 0.000 0.000 0.680 38 G C -2.577 172.405 174.900 0.136 0.000 1.302 38 G CA -0.528 44.663 45.100 0.153 0.000 0.872 38 G HN 0.653 nan 8.290 nan 0.000 0.540 39 P HA 0.078 nan 4.420 nan 0.000 0.228 39 P C 1.509 178.868 177.300 0.097 0.000 1.151 39 P CA 0.866 64.019 63.100 0.088 0.000 0.770 39 P CB -0.017 31.718 31.700 0.059 0.000 0.786 40 L N -3.047 118.233 121.223 0.095 0.000 2.685 40 L HA 0.185 4.525 4.340 0.000 0.000 0.233 40 L C 1.735 178.659 176.870 0.091 0.000 1.173 40 L CA -0.275 54.614 54.840 0.083 0.000 0.961 40 L CB -0.642 41.458 42.059 0.069 0.000 1.217 40 L HN -0.095 nan 8.230 nan 0.000 0.478 41 F N 1.791 121.753 119.950 0.020 0.000 2.043 41 F HA -0.300 4.227 4.527 0.000 0.000 0.297 41 F C 2.771 178.604 175.800 0.054 0.000 1.121 41 F CA 2.031 60.050 58.000 0.032 0.000 1.199 41 F CB -0.100 38.910 39.000 0.017 0.000 0.968 41 F HN 0.021 nan 8.300 nan 0.000 0.478 42 R N 0.119 120.619 120.500 -0.001 0.000 2.073 42 R HA -0.209 4.131 4.340 0.000 0.000 0.234 42 R C 2.132 178.368 176.300 -0.107 0.000 1.134 42 R CA 2.124 58.173 56.100 -0.084 0.000 0.952 42 R CB -0.887 29.460 30.300 0.078 0.000 0.850 42 R HN 0.358 nan 8.270 nan 0.000 0.433 43 D N 0.211 120.581 120.400 -0.050 0.000 2.104 43 D HA -0.164 4.476 4.640 0.000 0.000 0.194 43 D C 2.007 178.221 176.300 -0.143 0.000 0.994 43 D CA 1.394 55.371 54.000 -0.038 0.000 0.830 43 D CB -0.053 40.770 40.800 0.037 0.000 0.959 43 D HN 0.283 nan 8.370 nan 0.000 0.452 44 L N -0.999 120.085 121.223 -0.233 0.000 2.109 44 L HA -0.091 4.249 4.340 0.000 0.000 0.207 44 L C 2.404 179.029 176.870 -0.407 0.000 1.086 44 L CA 0.891 55.434 54.840 -0.495 0.000 0.760 44 L CB -0.532 41.294 42.059 -0.387 0.000 0.910 44 L HN 0.175 nan 8.230 nan 0.000 0.437 45 H N 0.517 119.332 119.070 -0.425 0.000 2.319 45 H HA -0.203 4.353 4.556 0.000 0.000 0.297 45 H C 2.139 177.448 175.328 -0.032 0.000 1.097 45 H CA 1.965 57.809 56.048 -0.339 0.000 1.285 45 H CB -0.067 29.155 29.762 -0.899 0.000 1.368 45 H HN 0.139 nan 8.280 nan 0.000 0.495 46 L N -0.859 120.301 121.223 -0.106 0.000 2.027 46 L HA -0.129 4.211 4.340 0.000 0.000 0.206 46 L C 2.501 179.259 176.870 -0.187 0.000 1.074 46 L CA 0.956 55.728 54.840 -0.113 0.000 0.745 46 L CB -0.474 41.549 42.059 -0.061 0.000 0.898 46 L HN 0.295 nan 8.230 nan 0.000 0.433 47 L N -0.218 120.843 121.223 -0.270 0.000 1.997 47 L HA -0.269 4.071 4.340 0.000 0.000 0.216 47 L C 2.337 178.982 176.870 -0.374 0.000 1.074 47 L CA 2.044 56.665 54.840 -0.365 0.000 0.763 47 L CB -0.636 41.072 42.059 -0.586 0.000 0.890 47 L HN 0.054 nan 8.230 nan 0.000 0.434 48 F N -0.558 119.296 119.950 -0.160 0.000 2.171 48 F HA -0.199 4.328 4.527 0.000 0.000 0.300 48 F C 2.553 178.140 175.800 -0.355 0.000 1.090 48 F CA 1.022 58.950 58.000 -0.120 0.000 1.293 48 F CB -0.298 38.760 39.000 0.097 0.000 1.013 48 F HN 0.213 nan 8.300 nan 0.000 0.486 49 E N 0.849 120.914 120.200 -0.224 0.000 2.072 49 E HA -0.178 4.172 4.350 0.000 0.000 0.191 49 E C 1.832 178.217 176.600 -0.358 0.000 0.985 49 E CA 1.461 57.578 56.400 -0.472 0.000 0.801 49 E CB -0.117 29.222 29.700 -0.601 0.000 0.750 49 E HN 0.399 nan 8.360 nan 0.000 0.452 50 E N -0.031 119.981 120.200 -0.313 0.000 2.031 50 E HA -0.203 4.147 4.350 0.000 0.000 0.193 50 E C 2.282 178.653 176.600 -0.381 0.000 0.994 50 E CA 1.383 57.611 56.400 -0.286 0.000 0.800 50 E CB -0.107 29.447 29.700 -0.244 0.000 0.752 50 E HN 0.372 nan 8.360 nan 0.000 0.447 51 Q N -0.113 119.316 119.800 -0.617 0.000 2.119 51 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 51 Q C 2.400 177.842 176.000 -0.929 0.000 0.972 51 Q CA 1.128 56.311 55.803 -1.034 0.000 0.847 51 Q CB -0.218 27.653 28.738 -1.445 0.000 0.903 51 Q HN 0.332 nan 8.270 nan 0.000 0.433 52 G N 0.761 108.991 108.800 -0.950 0.000 2.440 52 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 52 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 52 G C 1.536 176.447 174.900 0.018 0.000 1.154 52 G CA 1.062 45.925 45.100 -0.394 0.000 0.767 52 G HN 0.251 nan 8.290 nan 0.000 0.552 53 S N 0.363 116.006 115.700 -0.095 0.000 2.383 53 S HA -0.059 4.411 4.470 0.000 0.000 0.227 53 S C 2.149 176.782 174.600 0.055 0.000 1.026 53 S CA 1.276 59.466 58.200 -0.017 0.000 0.981 53 S CB -0.158 62.981 63.200 -0.102 0.000 0.818 53 S HN 0.584 nan 8.310 nan 0.000 0.472 54 E N 0.527 120.731 120.200 0.008 0.000 2.072 54 E HA -0.080 4.271 4.350 0.000 0.000 0.191 54 E C 2.092 178.743 176.600 0.084 0.000 0.985 54 E CA 1.020 57.453 56.400 0.054 0.000 0.801 54 E CB -0.150 29.614 29.700 0.107 0.000 0.750 54 E HN 0.269 nan 8.360 nan 0.000 0.452 55 V N 1.255 121.261 119.914 0.153 0.000 2.358 55 V HA -0.243 3.877 4.120 0.000 0.000 0.246 55 V C 2.013 178.172 176.094 0.108 0.000 1.047 55 V CA 1.690 64.096 62.300 0.177 0.000 1.035 55 V CB -0.547 31.477 31.823 0.334 0.000 0.658 55 V HN 0.254 nan 8.190 nan 0.000 0.452 56 F N 1.868 121.780 119.950 -0.064 0.000 2.091 56 F HA -0.284 4.243 4.527 0.000 0.000 0.299 56 F C 2.301 177.975 175.800 -0.209 0.000 1.103 56 F CA 1.879 59.684 58.000 -0.327 0.000 1.228 56 F CB -0.454 38.191 39.000 -0.591 0.000 0.984 56 F HN 0.089 nan 8.300 nan 0.000 0.477 57 A N 0.505 123.251 122.820 -0.122 0.000 2.024 57 A HA -0.211 4.109 4.320 0.000 0.000 0.220 57 A C 2.197 179.654 177.584 -0.212 0.000 1.164 57 A CA 1.876 53.807 52.037 -0.177 0.000 0.643 57 A CB -0.855 18.133 19.000 -0.020 0.000 0.806 57 A HN 0.591 nan 8.150 nan 0.000 0.451 58 M N -0.844 118.669 119.600 -0.145 0.000 2.296 58 M HA -0.035 4.445 4.480 0.000 0.000 0.265 58 M C 1.881 178.105 176.300 -0.127 0.000 1.064 58 M CA 1.048 56.298 55.300 -0.084 0.000 1.109 58 M CB -0.556 32.057 32.600 0.022 0.000 1.396 58 M HN 0.386 nan 8.290 nan 0.000 0.430 59 I N 0.684 121.106 120.570 -0.245 0.000 2.127 59 I HA -0.326 3.845 4.170 0.000 0.000 0.241 59 I C 2.096 178.098 176.117 -0.192 0.000 1.075 59 I CA 1.748 62.906 61.300 -0.236 0.000 1.334 59 I CB -0.490 37.272 38.000 -0.396 0.000 1.040 59 I HN 0.277 nan 8.210 nan 0.000 0.405 60 D N 0.482 120.723 120.400 -0.266 0.000 2.144 60 D HA -0.183 4.457 4.640 0.000 0.000 0.199 60 D C 2.125 178.356 176.300 -0.114 0.000 0.984 60 D CA 1.189 55.084 54.000 -0.175 0.000 0.834 60 D CB 0.096 40.780 40.800 -0.194 0.000 0.955 60 D HN 0.302 nan 8.370 nan 0.000 0.465 61 E N -0.291 119.840 120.200 -0.115 0.000 2.051 61 E HA -0.162 4.188 4.350 0.000 0.000 0.192 61 E C 2.332 178.886 176.600 -0.077 0.000 0.991 61 E CA 0.711 57.060 56.400 -0.086 0.000 0.799 61 E CB -0.094 29.558 29.700 -0.080 0.000 0.748 61 E HN 0.386 nan 8.360 nan 0.000 0.449 62 L N 0.487 121.673 121.223 -0.060 0.000 2.093 62 L HA -0.127 4.213 4.340 0.000 0.000 0.208 62 L C 2.570 179.426 176.870 -0.023 0.000 1.085 62 L CA 0.880 55.698 54.840 -0.035 0.000 0.755 62 L CB -0.389 41.684 42.059 0.023 0.000 0.904 62 L HN 0.114 nan 8.230 nan 0.000 0.435 63 A N -0.024 122.783 122.820 -0.022 0.000 1.873 63 A HA -0.192 4.128 4.320 0.000 0.000 0.215 63 A C 2.172 179.743 177.584 -0.022 0.000 1.186 63 A CA 1.509 53.542 52.037 -0.007 0.000 0.616 63 A CB -0.397 18.602 19.000 -0.003 0.000 0.823 63 A HN 0.431 nan 8.150 nan 0.000 0.442 64 E N -0.944 119.234 120.200 -0.038 0.000 2.274 64 E HA -0.164 4.186 4.350 0.000 0.000 0.194 64 E C 2.156 178.730 176.600 -0.043 0.000 0.996 64 E CA 0.800 57.177 56.400 -0.038 0.000 0.840 64 E CB -0.113 29.561 29.700 -0.043 0.000 0.772 64 E HN 0.448 nan 8.360 nan 0.000 0.491 65 R N 1.240 121.707 120.500 -0.056 0.000 2.091 65 R HA -0.105 4.235 4.340 0.000 0.000 0.238 65 R C 2.252 178.522 176.300 -0.049 0.000 1.136 65 R CA 1.679 57.737 56.100 -0.069 0.000 0.959 65 R CB -0.531 29.702 30.300 -0.112 0.000 0.856 65 R HN -0.061 nan 8.270 nan 0.000 0.437 66 S N 0.245 115.925 115.700 -0.033 0.000 2.359 66 S HA -0.107 4.363 4.470 0.000 0.000 0.224 66 S C 1.605 176.194 174.600 -0.018 0.000 1.035 66 S CA 1.200 59.389 58.200 -0.018 0.000 1.018 66 S CB -0.274 62.922 63.200 -0.007 0.000 0.876 66 S HN 0.172 nan 8.310 nan 0.000 0.448 67 L N 1.175 122.386 121.223 -0.020 0.000 2.046 67 L HA 0.034 4.374 4.340 0.000 0.000 0.208 67 L C 2.216 179.074 176.870 -0.020 0.000 1.077 67 L CA 1.686 56.515 54.840 -0.018 0.000 0.747 67 L CB -1.333 40.716 42.059 -0.018 0.000 0.896 67 L HN 0.404 nan 8.230 nan 0.000 0.432 68 M N -1.268 118.316 119.600 -0.026 0.000 2.460 68 M HA -0.145 4.335 4.480 0.000 0.000 0.263 68 M C 1.354 177.640 176.300 -0.024 0.000 1.071 68 M CA 1.119 56.403 55.300 -0.027 0.000 1.096 68 M CB -0.081 32.498 32.600 -0.035 0.000 1.408 68 M HN 0.123 nan 8.290 nan 0.000 0.463 69 L N -0.246 120.963 121.223 -0.023 0.000 2.741 69 L HA 0.109 4.449 4.340 0.000 0.000 0.237 69 L C -0.300 176.563 176.870 -0.013 0.000 1.178 69 L CA -0.339 54.490 54.840 -0.018 0.000 0.973 69 L CB -0.114 41.934 42.059 -0.019 0.000 1.255 69 L HN 0.220 nan 8.230 nan 0.000 0.498 70 D N -0.154 120.239 120.400 -0.013 0.000 2.945 70 D HA -0.144 4.496 4.640 0.000 0.000 0.225 70 D C 0.622 176.917 176.300 -0.008 0.000 1.158 70 D CA 1.169 55.163 54.000 -0.010 0.000 0.805 70 D CB -1.135 39.660 40.800 -0.008 0.000 1.098 70 D HN 0.527 nan 8.370 nan 0.000 0.426 71 G N -1.012 107.783 108.800 -0.009 0.000 2.938 71 G HA2 0.660 4.620 3.960 0.000 0.000 0.258 71 G HA3 0.660 4.620 3.960 0.000 0.000 0.258 71 G C -0.562 174.333 174.900 -0.009 0.000 1.356 71 G CA -0.487 44.608 45.100 -0.007 0.000 1.052 71 G HN 0.032 nan 8.290 nan 0.000 0.550 72 Q N 0.204 119.999 119.800 -0.009 0.000 2.375 72 Q HA 0.387 4.727 4.340 0.000 0.000 0.271 72 Q C -2.435 173.559 176.000 -0.010 0.000 1.074 72 Q CA -1.639 54.158 55.803 -0.011 0.000 0.808 72 Q CB 3.202 31.931 28.738 -0.015 0.000 1.327 72 Q HN 0.373 nan 8.270 nan 0.000 0.441 73 P HA 0.106 nan 4.420 nan 0.000 0.277 73 P C -0.418 176.868 177.300 -0.023 0.000 1.271 73 P CA -0.409 62.690 63.100 -0.001 0.000 0.795 73 P CB 0.661 32.367 31.700 0.011 0.000 1.101 74 V N 0.173 120.070 119.914 -0.028 0.000 2.763 74 V HA 0.238 4.358 4.120 0.000 0.000 0.306 74 V C 1.394 177.394 176.094 -0.156 0.000 1.059 74 V CA 1.389 63.610 62.300 -0.132 0.000 1.138 74 V CB -0.113 31.603 31.823 -0.178 0.000 0.940 74 V HN 0.901 nan 8.190 nan 0.000 0.489 75 A N 2.686 125.366 122.820 -0.233 0.000 1.996 75 A HA 0.257 4.578 4.320 0.000 0.000 0.185 75 A C 0.439 177.927 177.584 -0.160 0.000 1.803 75 A CA -0.212 51.746 52.037 -0.131 0.000 1.335 75 A CB 0.079 19.049 19.000 -0.049 0.000 1.486 75 A HN 0.668 nan 8.150 nan 0.000 0.408 76 D N 1.865 122.145 120.400 -0.201 0.000 2.401 76 D HA 0.307 4.947 4.640 0.000 0.000 0.254 76 D C -1.721 174.462 176.300 -0.196 0.000 1.192 76 D CA -1.364 52.552 54.000 -0.140 0.000 0.885 76 D CB 1.068 41.800 40.800 -0.114 0.000 1.147 76 D HN 0.050 nan 8.370 nan 0.000 0.478 77 P HA -0.197 nan 4.420 nan 0.000 0.216 77 P C 1.048 178.395 177.300 0.078 0.000 1.150 77 P CA 1.357 64.532 63.100 0.125 0.000 0.843 77 P CB 0.239 32.033 31.700 0.158 0.000 0.787 78 A N -0.593 122.232 122.820 0.008 0.000 2.125 78 A HA -0.186 4.134 4.320 0.000 0.000 0.219 78 A C 1.769 179.338 177.584 -0.025 0.000 1.156 78 A CA 1.768 53.810 52.037 0.008 0.000 0.671 78 A CB -1.070 17.930 19.000 -0.001 0.000 0.794 78 A HN 0.099 nan 8.150 nan 0.000 0.459 79 D N -1.759 118.567 120.400 -0.123 0.000 2.289 79 D HA -0.014 4.626 4.640 0.000 0.000 0.207 79 D C 1.327 177.558 176.300 -0.115 0.000 0.966 79 D CA 0.669 54.578 54.000 -0.150 0.000 0.868 79 D CB -0.283 40.380 40.800 -0.229 0.000 0.943 79 D HN 0.527 nan 8.370 nan 0.000 0.514 80 Y N 0.797 121.108 120.300 0.018 0.000 2.128 80 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 80 Y C 2.250 178.159 175.900 0.016 0.000 1.154 80 Y CA 0.757 58.869 58.100 0.020 0.000 1.149 80 Y CB -0.424 38.053 38.460 0.028 0.000 0.976 80 Y HN -0.001 nan 8.280 nan 0.000 0.505 81 L N -0.076 121.252 121.223 0.175 0.000 2.465 81 L HA -0.125 4.215 4.340 0.000 0.000 0.224 81 L C 1.756 178.661 176.870 0.059 0.000 1.145 81 L CA 1.397 56.297 54.840 0.099 0.000 0.834 81 L CB -0.794 41.311 42.059 0.076 0.000 0.944 81 L HN 0.332 nan 8.230 nan 0.000 0.451 82 K N -0.792 119.634 120.400 0.044 0.000 2.243 82 K HA -0.002 4.318 4.320 0.000 0.000 0.201 82 K C 1.933 178.545 176.600 0.021 0.000 1.051 82 K CA 0.519 56.819 56.287 0.021 0.000 0.970 82 K CB 0.429 32.931 32.500 0.002 0.000 0.755 82 K HN 0.122 nan 8.250 nan 0.000 0.465 83 V N 0.852 120.786 119.914 0.034 0.000 3.085 83 V HA 0.139 4.259 4.120 0.000 0.000 0.245 83 V C 0.799 176.923 176.094 0.050 0.000 1.114 83 V CA 0.138 62.459 62.300 0.034 0.000 1.108 83 V CB 0.316 32.156 31.823 0.028 0.000 0.798 83 V HN 0.165 nan 8.190 nan 0.000 0.471 84 A N 1.120 123.984 122.820 0.073 0.000 2.498 84 A HA 0.319 4.639 4.320 0.000 0.000 0.239 84 A C 1.387 178.991 177.584 0.033 0.000 1.068 84 A CA 0.823 52.897 52.037 0.062 0.000 0.766 84 A CB 0.137 19.181 19.000 0.073 0.000 1.003 84 A HN 0.538 nan 8.150 nan 0.000 0.497 85 T N -0.522 114.043 114.554 0.019 0.000 3.014 85 T HA 0.239 4.589 4.350 0.000 0.000 0.250 85 T C 0.695 175.394 174.700 -0.001 0.000 1.060 85 T CA 0.540 62.644 62.100 0.006 0.000 1.040 85 T CB -1.155 67.712 68.868 -0.001 0.000 0.971 85 T HN 1.219 nan 8.240 nan 0.000 0.497 86 V N 1.296 121.207 119.914 -0.006 0.000 2.963 86 V HA 0.400 4.520 4.120 0.000 0.000 0.306 86 V C 0.132 176.218 176.094 -0.014 0.000 1.077 86 V CA -0.660 61.629 62.300 -0.018 0.000 1.124 86 V CB 0.165 31.968 31.823 -0.034 0.000 0.987 86 V HN 0.239 nan 8.190 nan 0.000 0.487 87 T N 6.293 120.836 114.554 -0.018 0.000 2.737 87 T HA 0.329 4.679 4.350 0.000 0.000 0.296 87 T C -2.234 172.452 174.700 -0.023 0.000 0.922 87 T CA -0.396 61.697 62.100 -0.012 0.000 1.079 87 T CB 0.618 69.482 68.868 -0.006 0.000 0.892 87 T HN 0.832 nan 8.240 nan 0.000 0.514 88 P HA 0.131 nan 4.420 nan 0.000 0.271 88 P C -0.033 177.250 177.300 -0.028 0.000 1.216 88 P CA -0.329 62.751 63.100 -0.033 0.000 0.771 88 P CB 0.665 32.357 31.700 -0.014 0.000 0.864 89 S N 2.162 117.831 115.700 -0.052 0.000 2.549 89 S HA 0.236 4.706 4.470 0.000 0.000 0.286 89 S C 0.126 174.725 174.600 -0.001 0.000 1.314 89 S CA 0.086 58.278 58.200 -0.014 0.000 1.062 89 S CB -0.405 62.778 63.200 -0.028 0.000 0.865 89 S HN 0.513 nan 8.310 nan 0.000 0.498 90 S N 3.008 118.720 115.700 0.019 0.000 2.571 90 S HA 0.722 5.192 4.470 0.000 0.000 0.284 90 S C -0.087 174.530 174.600 0.028 0.000 1.128 90 S CA 0.429 58.640 58.200 0.019 0.000 0.970 90 S CB 0.522 63.731 63.200 0.015 0.000 1.039 90 S HN 1.757 nan 8.310 nan 0.000 0.485 91 G N 3.174 111.991 108.800 0.028 0.000 2.796 91 G HA2 -0.155 3.805 3.960 0.000 0.000 0.571 91 G HA3 -0.155 3.805 3.960 0.000 0.000 0.571 91 G C -0.728 174.195 174.900 0.040 0.000 1.370 91 G CA -0.358 44.759 45.100 0.029 0.000 0.856 91 G HN 0.920 nan 8.290 nan 0.000 0.538 92 Q N -0.734 119.085 119.800 0.033 0.000 2.296 92 Q HA 0.649 4.989 4.340 0.000 0.000 0.262 92 Q C 0.147 176.179 176.000 0.053 0.000 0.981 92 Q CA 0.174 56.000 55.803 0.039 0.000 0.905 92 Q CB 0.510 29.257 28.738 0.015 0.000 1.186 92 Q HN 0.549 nan 8.270 nan 0.000 0.399 93 L N 2.588 123.861 121.223 0.084 0.000 2.370 93 L HA 0.565 4.905 4.340 0.000 0.000 0.266 93 L C 0.268 177.235 176.870 0.162 0.000 1.002 93 L CA -1.160 53.733 54.840 0.088 0.000 0.818 93 L CB 2.058 44.153 42.059 0.060 0.000 1.325 93 L HN 0.728 nan 8.230 nan 0.000 0.418 94 T N -1.627 113.015 114.554 0.147 0.000 2.788 94 T HA 0.205 4.555 4.350 0.000 0.000 0.287 94 T C 1.236 175.978 174.700 0.072 0.000 1.007 94 T CA -0.734 61.497 62.100 0.218 0.000 1.005 94 T CB 1.308 70.263 68.868 0.145 0.000 1.012 94 T HN 0.251 nan 8.240 nan 0.000 0.530 95 V N 1.349 121.219 119.914 -0.073 0.000 2.343 95 V HA -0.125 3.995 4.120 0.000 0.000 0.247 95 V C 2.860 178.905 176.094 -0.082 0.000 1.051 95 V CA 2.232 64.453 62.300 -0.133 0.000 1.036 95 V CB -1.023 30.658 31.823 -0.238 0.000 0.654 95 V HN 1.026 nan 8.190 nan 0.000 0.451 96 K N -0.156 120.214 120.400 -0.049 0.000 2.074 96 K HA -0.274 4.046 4.320 0.000 0.000 0.209 96 K C 2.265 178.838 176.600 -0.044 0.000 1.048 96 K CA 1.951 58.224 56.287 -0.024 0.000 0.926 96 K CB -0.173 32.330 32.500 0.004 0.000 0.713 96 K HN 0.529 nan 8.250 nan 0.000 0.444 97 Q N -0.136 119.638 119.800 -0.043 0.000 2.084 97 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 97 Q C 2.217 178.124 176.000 -0.155 0.000 0.978 97 Q CA 1.927 57.694 55.803 -0.059 0.000 0.844 97 Q CB -0.082 28.644 28.738 -0.020 0.000 0.898 97 Q HN 0.413 nan 8.270 nan 0.000 0.426 98 M N 0.019 119.461 119.600 -0.264 0.000 2.080 98 M HA -0.210 4.270 4.480 0.000 0.000 0.260 98 M C 2.142 178.051 176.300 -0.653 0.000 1.068 98 M CA 1.534 56.421 55.300 -0.687 0.000 1.109 98 M CB -0.347 31.717 32.600 -0.892 0.000 1.342 98 M HN 0.222 nan 8.290 nan 0.000 0.405 99 I N -0.094 120.297 120.570 -0.298 0.000 2.226 99 I HA -0.265 3.905 4.170 0.000 0.000 0.245 99 I C 2.238 178.316 176.117 -0.066 0.000 1.100 99 I CA 1.426 62.656 61.300 -0.117 0.000 1.374 99 I CB -0.477 37.506 38.000 -0.027 0.000 1.057 99 I HN 0.348 nan 8.210 nan 0.000 0.413 100 E N 0.460 120.623 120.200 -0.061 0.000 2.110 100 E HA -0.284 4.067 4.350 0.000 0.000 0.193 100 E C 2.051 178.636 176.600 -0.024 0.000 0.988 100 E CA 1.263 57.653 56.400 -0.016 0.000 0.804 100 E CB -0.106 29.588 29.700 -0.009 0.000 0.745 100 E HN 0.490 nan 8.360 nan 0.000 0.458 101 E N 0.757 120.909 120.200 -0.080 0.000 2.072 101 E HA -0.189 4.162 4.350 0.000 0.000 0.191 101 E C 2.068 178.645 176.600 -0.039 0.000 0.985 101 E CA 0.960 57.327 56.400 -0.054 0.000 0.801 101 E CB -0.051 29.613 29.700 -0.060 0.000 0.750 101 E HN 0.207 nan 8.360 nan 0.000 0.452 102 A N 1.111 123.876 122.820 -0.092 0.000 1.883 102 A HA -0.195 4.125 4.320 0.000 0.000 0.217 102 A C 2.180 179.848 177.584 0.140 0.000 1.186 102 A CA 1.572 53.592 52.037 -0.029 0.000 0.624 102 A CB -0.743 18.238 19.000 -0.032 0.000 0.822 102 A HN 0.351 nan 8.150 nan 0.000 0.444 103 I N -0.212 120.459 120.570 0.168 0.000 2.163 103 I HA -0.325 3.845 4.170 0.000 0.000 0.243 103 I C 2.994 179.212 176.117 0.169 0.000 1.085 103 I CA 1.215 62.647 61.300 0.220 0.000 1.347 103 I CB -0.363 37.730 38.000 0.154 0.000 1.044 103 I HN 0.369 nan 8.210 nan 0.000 0.408 104 A N 0.677 123.551 122.820 0.090 0.000 1.908 104 A HA -0.264 4.057 4.320 0.000 0.000 0.218 104 A C 2.053 179.667 177.584 0.050 0.000 1.181 104 A CA 2.378 54.451 52.037 0.061 0.000 0.627 104 A CB -1.091 17.927 19.000 0.031 0.000 0.818 104 A HN 0.521 nan 8.150 nan 0.000 0.445 105 N N -1.542 117.168 118.700 0.018 0.000 2.142 105 N HA -0.147 4.593 4.740 0.000 0.000 0.186 105 N C 1.777 177.277 175.510 -0.016 0.000 1.023 105 N CA 0.984 54.013 53.050 -0.034 0.000 0.852 105 N CB -0.248 38.176 38.487 -0.105 0.000 0.998 105 N HN 0.533 nan 8.380 nan 0.000 0.424 106 H N 1.180 120.316 119.070 0.110 0.000 2.353 106 H HA -0.075 4.481 4.556 0.000 0.000 0.300 106 H C 1.660 177.040 175.328 0.086 0.000 1.090 106 H CA 1.154 57.302 56.048 0.166 0.000 1.327 106 H CB 0.024 29.955 29.762 0.282 0.000 1.383 106 H HN 0.423 nan 8.280 nan 0.000 0.508 107 E N 0.127 120.448 120.200 0.202 0.000 2.110 107 E HA -0.139 4.211 4.350 0.000 0.000 0.193 107 E C 2.274 178.911 176.600 0.061 0.000 0.988 107 E CA 0.541 57.014 56.400 0.122 0.000 0.804 107 E CB -0.068 29.691 29.700 0.099 0.000 0.745 107 E HN 0.118 nan 8.360 nan 0.000 0.458 108 L N 1.204 122.449 121.223 0.036 0.000 2.017 108 L HA -0.168 4.172 4.340 0.000 0.000 0.208 108 L C 2.041 178.894 176.870 -0.029 0.000 1.073 108 L CA 1.578 56.418 54.840 0.001 0.000 0.745 108 L CB -0.292 41.761 42.059 -0.009 0.000 0.894 108 L HN 0.104 nan 8.230 nan 0.000 0.432 109 I N -0.901 119.631 120.570 -0.064 0.000 2.226 109 I HA -0.327 3.843 4.170 0.000 0.000 0.245 109 I C 2.414 178.451 176.117 -0.134 0.000 1.100 109 I CA 1.530 62.730 61.300 -0.166 0.000 1.374 109 I CB -0.277 37.495 38.000 -0.380 0.000 1.057 109 I HN 0.246 nan 8.210 nan 0.000 0.413 110 I N 0.300 120.850 120.570 -0.034 0.000 2.163 110 I HA -0.319 3.851 4.170 0.000 0.000 0.243 110 I C 2.568 178.787 176.117 0.169 0.000 1.085 110 I CA 1.704 63.063 61.300 0.099 0.000 1.347 110 I CB -0.593 37.503 38.000 0.161 0.000 1.044 110 I HN 0.228 nan 8.210 nan 0.000 0.408 111 T N 0.037 114.633 114.554 0.071 0.000 2.684 111 T HA -0.202 4.149 4.350 0.000 0.000 0.267 111 T C 1.772 176.487 174.700 0.025 0.000 1.036 111 T CA 1.518 63.643 62.100 0.041 0.000 1.148 111 T CB -0.279 68.590 68.868 0.001 0.000 0.863 111 T HN 0.415 nan 8.240 nan 0.000 0.436 112 E N 0.591 120.771 120.200 -0.033 0.000 2.110 112 E HA -0.056 4.294 4.350 0.000 0.000 0.193 112 E C 2.259 178.745 176.600 -0.190 0.000 0.988 112 E CA 0.957 57.300 56.400 -0.096 0.000 0.804 112 E CB -0.200 29.435 29.700 -0.108 0.000 0.745 112 E HN 0.486 nan 8.360 nan 0.000 0.458 113 M N -0.279 119.202 119.600 -0.198 0.000 2.175 113 M HA -0.147 4.333 4.480 0.000 0.000 0.264 113 M C 1.905 178.039 176.300 -0.278 0.000 1.063 113 M CA 1.366 56.455 55.300 -0.351 0.000 1.119 113 M CB -0.298 32.173 32.600 -0.215 0.000 1.377 113 M HN 0.181 nan 8.290 nan 0.000 0.415 114 H N -0.052 118.947 119.070 -0.117 0.000 2.357 114 H HA -0.110 4.446 4.556 0.000 0.000 0.301 114 H C 2.150 177.434 175.328 -0.074 0.000 1.082 114 H CA 1.606 57.616 56.048 -0.062 0.000 1.342 114 H CB -0.071 29.672 29.762 -0.033 0.000 1.389 114 H HN 0.409 nan 8.280 nan 0.000 0.511 115 Q N 0.131 119.945 119.800 0.023 0.000 2.050 115 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 115 Q C 1.428 177.386 176.000 -0.070 0.000 0.980 115 Q CA 1.495 57.285 55.803 -0.022 0.000 0.840 115 Q CB 0.099 28.816 28.738 -0.034 0.000 0.898 115 Q HN 0.537 nan 8.270 nan 0.000 0.424 116 D N 0.269 120.550 120.400 -0.197 0.000 2.183 116 D HA -0.062 4.578 4.640 0.000 0.000 0.203 116 D C 1.735 177.991 176.300 -0.073 0.000 0.969 116 D CA 1.097 54.940 54.000 -0.262 0.000 0.842 116 D CB -0.154 40.211 40.800 -0.724 0.000 0.957 116 D HN 0.244 nan 8.370 nan 0.000 0.484 117 A N 0.856 123.641 122.820 -0.057 0.000 1.933 117 A HA -0.205 4.115 4.320 0.000 0.000 0.218 117 A C 2.144 179.778 177.584 0.083 0.000 1.175 117 A CA 1.723 53.841 52.037 0.135 0.000 0.628 117 A CB -0.449 18.590 19.000 0.066 0.000 0.814 117 A HN 0.125 nan 8.150 nan 0.000 0.444 118 E N 0.223 120.448 120.200 0.042 0.000 2.072 118 E HA -0.122 4.228 4.350 0.000 0.000 0.191 118 E C 1.706 178.330 176.600 0.040 0.000 0.985 118 E CA 1.300 57.724 56.400 0.040 0.000 0.801 118 E CB -0.363 29.357 29.700 0.033 0.000 0.750 118 E HN 0.649 nan 8.360 nan 0.000 0.452 119 I N 0.349 120.942 120.570 0.038 0.000 2.163 119 I HA -0.305 3.865 4.170 0.000 0.000 0.243 119 I C 2.388 178.540 176.117 0.060 0.000 1.085 119 I CA 1.140 62.466 61.300 0.042 0.000 1.347 119 I CB -0.456 37.566 38.000 0.038 0.000 1.044 119 I HN 0.194 nan 8.210 nan 0.000 0.408 120 A N 0.299 123.177 122.820 0.096 0.000 1.908 120 A HA -0.224 4.096 4.320 0.000 0.000 0.218 120 A C 2.394 180.009 177.584 0.052 0.000 1.181 120 A CA 2.560 54.649 52.037 0.088 0.000 0.627 120 A CB -1.153 17.924 19.000 0.128 0.000 0.818 120 A HN 0.390 nan 8.150 nan 0.000 0.445 121 T N -0.090 114.496 114.554 0.052 0.000 2.746 121 T HA -0.146 4.204 4.350 0.000 0.000 0.267 121 T C 1.752 176.468 174.700 0.026 0.000 1.039 121 T CA 1.735 63.855 62.100 0.035 0.000 1.142 121 T CB -0.287 68.602 68.868 0.035 0.000 0.866 121 T HN 0.670 nan 8.240 nan 0.000 0.444 122 E N 0.988 121.205 120.200 0.028 0.000 2.118 122 E HA -0.065 4.286 4.350 0.000 0.000 0.195 122 E C 2.252 178.864 176.600 0.019 0.000 0.992 122 E CA 1.027 57.439 56.400 0.021 0.000 0.804 122 E CB -0.157 29.556 29.700 0.021 0.000 0.741 122 E HN 0.461 nan 8.360 nan 0.000 0.458 123 A N 0.057 122.890 122.820 0.022 0.000 2.206 123 A HA 0.197 4.517 4.320 0.000 0.000 0.211 123 A C 1.786 179.378 177.584 0.013 0.000 1.158 123 A CA 0.844 52.891 52.037 0.018 0.000 0.761 123 A CB -0.414 18.599 19.000 0.022 0.000 0.801 123 A HN 0.348 nan 8.150 nan 0.000 0.473 124 G N -0.345 108.463 108.800 0.013 0.000 2.148 124 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 124 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 124 G C 0.077 174.980 174.900 0.005 0.000 0.981 124 G CA 0.429 45.534 45.100 0.008 0.000 0.670 124 G HN 0.564 nan 8.290 nan 0.000 0.528 125 D N 0.986 121.390 120.400 0.007 0.000 2.558 125 D HA 0.307 4.947 4.640 0.000 0.000 0.221 125 D C 2.165 178.462 176.300 -0.006 0.000 1.143 125 D CA -0.165 53.834 54.000 -0.002 0.000 1.010 125 D CB -0.636 40.164 40.800 -0.000 0.000 1.068 125 D HN 0.553 nan 8.370 nan 0.000 0.511 126 I N -0.225 120.339 120.570 -0.009 0.000 2.361 126 I HA 0.011 4.181 4.170 0.000 0.000 0.251 126 I C 1.893 177.995 176.117 -0.025 0.000 1.133 126 I CA 0.915 62.209 61.300 -0.010 0.000 1.413 126 I CB -0.347 37.648 38.000 -0.008 0.000 1.073 126 I HN 0.204 nan 8.210 nan 0.000 0.424 127 G N 1.261 110.039 108.800 -0.037 0.000 2.421 127 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 127 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 127 G C 1.562 176.404 174.900 -0.098 0.000 1.171 127 G CA 1.463 46.528 45.100 -0.058 0.000 0.775 127 G HN 0.418 nan 8.290 nan 0.000 0.543 128 T N 1.653 116.139 114.554 -0.113 0.000 2.777 128 T HA 0.068 4.418 4.350 0.000 0.000 0.266 128 T C 2.815 177.393 174.700 -0.203 0.000 1.040 128 T CA 1.385 63.355 62.100 -0.218 0.000 1.141 128 T CB -0.354 68.410 68.868 -0.173 0.000 0.868 128 T HN 0.364 nan 8.240 nan 0.000 0.444 129 A N 1.599 124.397 122.820 -0.036 0.000 1.908 129 A HA -0.186 4.134 4.320 0.000 0.000 0.218 129 A C 2.073 179.668 177.584 0.019 0.000 1.181 129 A CA 2.191 54.260 52.037 0.053 0.000 0.627 129 A CB -0.855 18.173 19.000 0.048 0.000 0.818 129 A HN 0.549 nan 8.150 nan 0.000 0.445 130 D N -0.919 119.464 120.400 -0.029 0.000 2.117 130 D HA -0.137 4.503 4.640 0.000 0.000 0.198 130 D C 1.778 178.050 176.300 -0.047 0.000 0.982 130 D CA 1.203 55.186 54.000 -0.030 0.000 0.828 130 D CB -0.152 40.627 40.800 -0.035 0.000 0.967 130 D HN 0.231 nan 8.370 nan 0.000 0.464 131 L N -0.133 121.020 121.223 -0.116 0.000 1.989 131 L HA -0.190 4.150 4.340 0.000 0.000 0.211 131 L C 1.920 178.746 176.870 -0.073 0.000 1.071 131 L CA 1.792 56.541 54.840 -0.152 0.000 0.749 131 L CB -1.160 40.727 42.059 -0.287 0.000 0.890 131 L HN 0.283 nan 8.230 nan 0.000 0.431 132 Y N -0.788 119.495 120.300 -0.029 0.000 2.224 132 Y HA -0.263 4.287 4.550 0.000 0.000 0.289 132 Y C 2.465 178.323 175.900 -0.070 0.000 1.146 132 Y CA 1.304 59.378 58.100 -0.042 0.000 1.182 132 Y CB -0.581 37.847 38.460 -0.053 0.000 0.983 132 Y HN 0.230 nan 8.280 nan 0.000 0.524 133 T N -0.210 114.395 114.554 0.085 0.000 2.788 133 T HA -0.201 4.149 4.350 0.000 0.000 0.268 133 T C 1.837 176.539 174.700 0.003 0.000 1.044 133 T CA 1.453 63.554 62.100 0.002 0.000 1.139 133 T CB -0.225 68.643 68.868 -0.001 0.000 0.867 133 T HN 0.309 nan 8.240 nan 0.000 0.454 134 R N 0.635 121.141 120.500 0.011 0.000 2.057 134 R HA 0.073 4.413 4.340 0.000 0.000 0.229 134 R C 2.354 178.665 176.300 0.017 0.000 1.136 134 R CA 1.041 57.143 56.100 0.004 0.000 0.952 134 R CB -0.376 29.918 30.300 -0.010 0.000 0.848 134 R HN 0.326 nan 8.270 nan 0.000 0.430 135 L N 0.377 121.630 121.223 0.050 0.000 2.083 135 L HA -0.127 4.214 4.340 0.000 0.000 0.209 135 L C 2.505 179.465 176.870 0.149 0.000 1.083 135 L CA 0.764 55.657 54.840 0.090 0.000 0.752 135 L CB -0.468 41.682 42.059 0.151 0.000 0.899 135 L HN 0.171 nan 8.230 nan 0.000 0.433 136 V N -0.038 119.952 119.914 0.127 0.000 2.490 136 V HA -0.301 3.819 4.120 0.000 0.000 0.250 136 V C 2.404 178.564 176.094 0.111 0.000 1.061 136 V CA 1.754 64.131 62.300 0.129 0.000 1.064 136 V CB -0.175 31.625 31.823 -0.038 0.000 0.670 136 V HN 0.550 nan 8.190 nan 0.000 0.461 137 Q N -1.004 118.824 119.800 0.046 0.000 2.167 137 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 137 Q C 2.195 178.177 176.000 -0.031 0.000 0.970 137 Q CA 2.035 57.852 55.803 0.024 0.000 0.855 137 Q CB -0.298 28.446 28.738 0.009 0.000 0.911 137 Q HN 0.622 nan 8.270 nan 0.000 0.438 138 T N 0.076 114.565 114.554 -0.108 0.000 2.777 138 T HA -0.140 4.210 4.350 0.000 0.000 0.266 138 T C 1.501 175.866 174.700 -0.558 0.000 1.040 138 T CA 0.999 62.897 62.100 -0.337 0.000 1.141 138 T CB -0.246 68.396 68.868 -0.376 0.000 0.868 138 T HN 0.370 nan 8.240 nan 0.000 0.444 139 H N 1.432 120.366 119.070 -0.226 0.000 2.387 139 H HA -0.046 4.510 4.556 0.000 0.000 0.299 139 H C 2.483 177.760 175.328 -0.086 0.000 1.099 139 H CA 1.463 57.449 56.048 -0.104 0.000 1.315 139 H CB -0.094 29.754 29.762 0.144 0.000 1.380 139 H HN 0.497 nan 8.280 nan 0.000 0.513 140 Q N 0.433 120.296 119.800 0.105 0.000 2.119 140 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 140 Q C 2.397 178.502 176.000 0.176 0.000 0.972 140 Q CA 0.933 56.817 55.803 0.136 0.000 0.847 140 Q CB 0.146 28.961 28.738 0.129 0.000 0.903 140 Q HN 0.327 nan 8.270 nan 0.000 0.433 141 K N 0.304 120.774 120.400 0.118 0.000 2.026 141 K HA -0.195 4.125 4.320 0.000 0.000 0.208 141 K C 1.700 178.464 176.600 0.274 0.000 1.048 141 K CA 1.454 57.909 56.287 0.279 0.000 0.929 141 K CB -0.089 32.485 32.500 0.124 0.000 0.713 141 K HN 0.406 nan 8.250 nan 0.000 0.439 142 H N -0.481 118.541 119.070 -0.081 0.000 2.319 142 H HA -0.151 4.405 4.556 0.000 0.000 0.299 142 H C 2.442 177.727 175.328 -0.071 0.000 1.092 142 H CA 1.439 57.364 56.048 -0.205 0.000 1.302 142 H CB 0.012 29.484 29.762 -0.484 0.000 1.373 142 H HN 0.211 nan 8.280 nan 0.000 0.497 143 R N 0.554 121.087 120.500 0.055 0.000 2.091 143 R HA -0.201 4.139 4.340 0.000 0.000 0.238 143 R C 2.295 178.772 176.300 0.295 0.000 1.136 143 R CA 1.824 58.024 56.100 0.167 0.000 0.959 143 R CB -0.402 30.008 30.300 0.183 0.000 0.856 143 R HN 0.427 nan 8.270 nan 0.000 0.437 144 W N 0.895 122.300 121.300 0.175 0.000 2.333 144 W HA -0.189 4.471 4.660 0.000 0.000 0.316 144 W C 1.554 178.219 176.519 0.243 0.000 1.215 144 W CA 1.232 58.687 57.345 0.185 0.000 1.278 144 W CB -0.955 28.611 29.460 0.177 0.000 1.154 144 W HN 0.038 nan 8.180 nan 0.000 0.486 145 F N 0.742 120.502 119.950 -0.316 0.000 2.065 145 F HA -0.260 4.268 4.527 0.000 0.000 0.298 145 F C 2.489 178.280 175.800 -0.014 0.000 1.112 145 F CA 2.345 60.101 58.000 -0.406 0.000 1.212 145 F CB -1.296 37.568 39.000 -0.228 0.000 0.975 145 F HN -0.139 nan 8.300 nan 0.000 0.476 146 L N -0.519 120.868 121.223 0.275 0.000 2.046 146 L HA -0.249 4.091 4.340 0.000 0.000 0.208 146 L C 2.368 179.375 176.870 0.229 0.000 1.077 146 L CA 1.501 56.490 54.840 0.248 0.000 0.747 146 L CB -0.642 41.548 42.059 0.219 0.000 0.896 146 L HN 0.051 nan 8.230 nan 0.000 0.432 147 K N -0.415 120.097 120.400 0.186 0.000 2.097 147 K HA -0.173 4.147 4.320 0.000 0.000 0.206 147 K C 2.077 178.743 176.600 0.109 0.000 1.049 147 K CA 1.072 57.452 56.287 0.155 0.000 0.933 147 K CB -0.043 32.566 32.500 0.181 0.000 0.717 147 K HN 0.213 nan 8.250 nan 0.000 0.442 148 E N 0.303 120.525 120.200 0.037 0.000 2.118 148 E HA -0.171 4.179 4.350 0.000 0.000 0.195 148 E C 1.812 178.340 176.600 -0.120 0.000 0.992 148 E CA 1.184 57.526 56.400 -0.096 0.000 0.804 148 E CB -0.279 29.223 29.700 -0.330 0.000 0.741 148 E HN 0.301 nan 8.360 nan 0.000 0.458 149 F N 0.470 120.361 119.950 -0.098 0.000 2.333 149 F HA -0.088 4.439 4.527 0.000 0.000 0.300 149 F C 2.139 177.913 175.800 -0.045 0.000 1.083 149 F CA 0.725 58.676 58.000 -0.081 0.000 1.395 149 F CB -0.064 38.888 39.000 -0.080 0.000 1.056 149 F HN -0.026 nan 8.300 nan 0.000 0.529 150 L N -1.104 120.200 121.223 0.135 0.000 2.567 150 L HA 0.243 4.583 4.340 0.000 0.000 0.225 150 L C 1.273 178.169 176.870 0.043 0.000 1.119 150 L CA -0.355 54.535 54.840 0.084 0.000 0.871 150 L CB -0.714 41.395 42.059 0.083 0.000 1.036 150 L HN -0.047 nan 8.230 nan 0.000 0.459 151 A N 0.947 123.778 122.820 0.018 0.000 2.407 151 A HA 0.364 4.685 4.320 0.000 0.000 0.248 151 A C 0.145 177.723 177.584 -0.010 0.000 1.082 151 A CA 0.105 52.142 52.037 0.001 0.000 0.785 151 A CB 0.393 19.384 19.000 -0.016 0.000 1.020 151 A HN 0.185 nan 8.150 nan 0.000 0.489 152 K N -0.284 120.113 120.400 -0.005 0.000 2.346 152 K HA 0.647 4.967 4.320 0.000 0.000 0.238 152 K C 0.543 177.135 176.600 -0.012 0.000 1.039 152 K CA -0.344 55.938 56.287 -0.008 0.000 0.861 152 K CB 1.594 34.095 32.500 0.002 0.000 1.278 152 K HN 1.535 nan 8.250 nan 0.000 0.460 153 G N 1.948 110.741 108.800 -0.013 0.000 2.182 153 G HA2 -0.242 3.719 3.960 0.000 0.000 0.248 153 G HA3 -0.242 3.719 3.960 0.000 0.000 0.248 153 G C 0.263 175.151 174.900 -0.021 0.000 1.042 153 G CA 0.810 45.902 45.100 -0.013 0.000 0.775 153 G HN 0.862 nan 8.290 nan 0.000 0.501 154 D N -1.140 119.242 120.400 -0.030 0.000 2.269 154 D HA 0.306 4.946 4.640 0.000 0.000 0.208 154 D C 2.065 178.346 176.300 -0.031 0.000 0.963 154 D CA 1.415 55.391 54.000 -0.039 0.000 0.864 154 D CB -0.433 40.331 40.800 -0.060 0.000 0.936 154 D HN 1.611 nan 8.370 nan 0.000 0.505 155 G N -0.472 108.314 108.800 -0.023 0.000 2.175 155 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 155 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 155 G C 0.851 175.740 174.900 -0.018 0.000 0.982 155 G CA 0.553 45.642 45.100 -0.018 0.000 0.641 155 G HN 0.419 nan 8.290 nan 0.000 0.527 156 L N -0.622 120.588 121.223 -0.023 0.000 2.519 156 L HA 0.344 4.684 4.340 0.000 0.000 0.194 156 L C 2.345 179.206 176.870 -0.016 0.000 1.072 156 L CA 1.172 56.000 54.840 -0.020 0.000 0.845 156 L CB 0.205 42.247 42.059 -0.028 0.000 1.138 156 L HN 0.534 nan 8.230 nan 0.000 0.487 157 V N -4.803 115.100 119.914 -0.019 0.000 3.382 157 V HA 0.391 4.511 4.120 0.000 0.000 0.296 157 V C 0.302 176.391 176.094 -0.009 0.000 1.529 157 V CA 0.211 62.504 62.300 -0.011 0.000 1.048 157 V CB 0.129 31.945 31.823 -0.011 0.000 0.878 157 V HN 0.322 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.692 115.700 -0.014 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 158 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517