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 2dqf_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.154 0.000 1.064 2 V N 5.692 125.601 119.914 -0.008 0.000 2.294 2 V HA 0.368 4.488 4.120 0.000 0.000 0.272 2 V C -0.074 176.068 176.094 0.080 0.000 1.027 2 V CA -0.547 61.808 62.300 0.093 0.000 0.823 2 V CB -0.065 31.810 31.823 0.086 0.000 1.030 2 V HN 0.586 nan 8.190 nan 0.000 0.457 3 F N 2.450 122.432 119.950 0.055 0.000 2.535 3 F HA 0.486 5.013 4.527 0.000 0.000 0.332 3 F C 1.333 177.082 175.800 -0.084 0.000 1.208 3 F CA 0.976 58.952 58.000 -0.041 0.000 1.330 3 F CB 0.630 39.560 39.000 -0.117 0.000 1.167 3 F HN 0.491 nan 8.300 nan 0.000 0.597 4 G N 1.036 109.872 108.800 0.059 0.000 2.417 4 G HA2 0.355 4.315 3.960 0.000 0.000 0.334 4 G HA3 0.355 4.315 3.960 0.000 0.000 0.334 4 G C 0.416 175.122 174.900 -0.324 0.000 1.150 4 G CA -0.694 44.373 45.100 -0.054 0.000 0.923 4 G HN 0.727 nan 8.290 nan 0.000 0.485 5 R N 0.474 120.753 120.500 -0.368 0.000 2.179 5 R HA -0.229 4.111 4.340 0.000 0.000 0.238 5 R C 2.362 178.532 176.300 -0.217 0.000 1.119 5 R CA 2.738 58.600 56.100 -0.396 0.000 0.915 5 R CB -0.871 29.485 30.300 0.095 0.000 0.870 5 R HN 0.544 nan 8.270 nan 0.000 0.432 6 c N 0.472 119.031 118.600 -0.068 0.000 2.413 6 c HA -0.093 4.477 4.570 0.000 0.000 0.276 6 c C 2.629 176.703 174.090 -0.026 0.000 1.248 6 c CA 1.133 57.447 56.329 -0.025 0.000 1.742 6 c CB -1.028 41.483 42.510 0.000 0.000 2.017 6 c HN 0.703 nan 8.230 nan 0.000 0.481 7 E N 0.456 120.650 120.200 -0.010 0.000 2.012 7 E HA -0.273 4.077 4.350 0.000 0.000 0.197 7 E C 2.049 178.695 176.600 0.077 0.000 1.007 7 E CA 1.505 57.949 56.400 0.073 0.000 0.816 7 E CB -0.332 29.447 29.700 0.133 0.000 0.762 7 E HN 0.473 nan 8.360 nan 0.000 0.451 8 L N 0.905 122.112 121.223 -0.027 0.000 2.079 8 L HA -0.138 4.202 4.340 0.000 0.000 0.210 8 L C 2.272 178.977 176.870 -0.274 0.000 1.081 8 L CA 2.165 56.759 54.840 -0.411 0.000 0.752 8 L CB -0.659 40.975 42.059 -0.709 0.000 0.896 8 L HN 0.266 nan 8.230 nan 0.000 0.433 9 A N -0.558 122.165 122.820 -0.162 0.000 1.908 9 A HA -0.141 4.180 4.320 0.000 0.000 0.218 9 A C 2.460 180.022 177.584 -0.036 0.000 1.181 9 A CA 1.920 53.920 52.037 -0.063 0.000 0.627 9 A CB -1.155 17.846 19.000 0.001 0.000 0.818 9 A HN 0.571 nan 8.150 nan 0.000 0.445 10 A N -0.227 122.581 122.820 -0.019 0.000 1.873 10 A HA 0.198 4.519 4.320 0.000 0.000 0.215 10 A C 2.522 180.113 177.584 0.012 0.000 1.186 10 A CA 2.024 54.065 52.037 0.006 0.000 0.616 10 A CB -1.077 17.937 19.000 0.023 0.000 0.823 10 A HN 1.100 nan 8.150 nan 0.000 0.442 11 A N -0.499 122.329 122.820 0.014 0.000 1.940 11 A HA -0.163 4.157 4.320 0.000 0.000 0.219 11 A C 2.245 179.867 177.584 0.064 0.000 1.176 11 A CA 1.912 53.988 52.037 0.066 0.000 0.631 11 A CB -0.560 18.451 19.000 0.018 0.000 0.814 11 A HN 0.548 nan 8.150 nan 0.000 0.446 12 M N -1.365 118.183 119.600 -0.087 0.000 2.254 12 M HA -0.086 4.395 4.480 0.000 0.000 0.265 12 M C 2.225 178.482 176.300 -0.072 0.000 1.066 12 M CA 1.629 56.851 55.300 -0.131 0.000 1.123 12 M CB -0.197 32.295 32.600 -0.180 0.000 1.388 12 M HN 0.426 nan 8.290 nan 0.000 0.425 13 K N 0.436 120.819 120.400 -0.029 0.000 2.062 13 K HA -0.130 4.191 4.320 0.000 0.000 0.205 13 K C 2.078 178.660 176.600 -0.029 0.000 1.051 13 K CA 1.086 57.362 56.287 -0.017 0.000 0.941 13 K CB 0.044 32.546 32.500 0.003 0.000 0.719 13 K HN 0.091 nan 8.250 nan 0.000 0.440 14 R N -0.095 120.393 120.500 -0.020 0.000 2.119 14 R HA -0.153 4.187 4.340 0.000 0.000 0.246 14 R C 1.145 177.317 176.300 -0.213 0.000 1.146 14 R CA 1.727 57.771 56.100 -0.093 0.000 0.962 14 R CB -0.115 30.155 30.300 -0.050 0.000 0.863 14 R HN 0.398 nan 8.270 nan 0.000 0.442 15 H N -1.503 117.496 119.070 -0.119 0.000 2.537 15 H HA 0.158 4.714 4.556 0.001 0.000 0.295 15 H C 0.674 175.888 175.328 -0.190 0.000 1.054 15 H CA 0.514 56.471 56.048 -0.153 0.000 1.156 15 H CB 0.693 30.339 29.762 -0.192 0.000 1.468 15 H HN 0.569 nan 8.280 nan 0.000 0.551 16 G N 1.463 110.220 108.800 -0.071 0.000 2.179 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 16 G C 0.947 175.774 174.900 -0.122 0.000 1.010 16 G CA 0.257 45.316 45.100 -0.067 0.000 0.736 16 G HN 0.463 nan 8.290 nan 0.000 0.513 17 L N -0.291 120.796 121.223 -0.226 0.000 2.558 17 L HA 0.176 4.516 4.340 0.000 0.000 0.225 17 L C 1.237 178.067 176.870 -0.066 0.000 1.128 17 L CA 0.265 54.855 54.840 -0.417 0.000 0.868 17 L CB 0.169 41.729 42.059 -0.831 0.000 1.006 17 L HN 0.287 nan 8.230 nan 0.000 0.454 18 D N 1.132 121.548 120.400 0.026 0.000 2.349 18 D HA -0.038 4.602 4.640 0.000 0.000 0.266 18 D C 0.712 177.109 176.300 0.162 0.000 1.293 18 D CA 0.253 54.322 54.000 0.114 0.000 0.926 18 D CB 0.066 40.907 40.800 0.069 0.000 1.090 18 D HN 0.117 nan 8.370 nan 0.000 0.502 19 N N 3.038 121.879 118.700 0.235 0.000 2.780 19 N HA -0.289 4.451 4.740 0.000 0.000 0.248 19 N C -1.515 174.129 175.510 0.224 0.000 1.102 19 N CA 0.311 53.485 53.050 0.206 0.000 0.697 19 N CB -1.820 36.737 38.487 0.117 0.000 1.028 19 N HN 0.480 nan 8.380 nan 0.000 0.554 20 Y N 1.768 122.195 120.300 0.213 0.000 2.393 20 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 20 Y C 0.615 176.672 175.900 0.261 0.000 1.029 20 Y CA -0.334 57.872 58.100 0.176 0.000 1.239 20 Y CB 0.538 39.052 38.460 0.090 0.000 1.170 20 Y HN 0.186 nan 8.280 nan 0.000 0.515 21 R N 4.584 124.870 120.500 -0.356 0.000 3.251 21 R HA -0.209 4.131 4.340 0.000 0.000 0.249 21 R C 1.035 177.271 176.300 -0.107 0.000 0.949 21 R CA 0.931 56.890 56.100 -0.235 0.000 0.645 21 R CB -2.190 27.976 30.300 -0.223 0.000 1.065 21 R HN 1.387 nan 8.270 nan 0.000 0.452 22 G N -1.453 107.284 108.800 -0.105 0.000 2.184 22 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 22 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 22 G C -0.245 174.513 174.900 -0.236 0.000 0.975 22 G CA 0.618 45.603 45.100 -0.192 0.000 0.642 22 G HN 0.425 nan 8.290 nan 0.000 0.536 23 Y N 2.432 122.812 120.300 0.132 0.000 2.434 23 Y HA 0.526 5.076 4.550 0.001 0.000 0.341 23 Y C 1.188 177.228 175.900 0.234 0.000 0.965 23 Y CA -0.554 57.625 58.100 0.132 0.000 1.205 23 Y CB 1.037 39.541 38.460 0.073 0.000 1.121 23 Y HN 0.365 nan 8.280 nan 0.000 0.507 24 S N 2.505 118.376 115.700 0.285 0.000 2.568 24 S HA -0.019 4.451 4.470 0.000 0.000 0.282 24 S C 1.261 176.053 174.600 0.321 0.000 1.338 24 S CA -0.769 57.582 58.200 0.252 0.000 1.045 24 S CB 0.820 64.128 63.200 0.180 0.000 0.873 24 S HN 0.754 nan 8.310 nan 0.000 0.516 25 L N 3.486 124.888 121.223 0.299 0.000 2.051 25 L HA -0.038 4.302 4.340 0.000 0.000 0.214 25 L C 2.414 179.450 176.870 0.276 0.000 1.076 25 L CA 2.513 57.541 54.840 0.314 0.000 0.758 25 L CB -1.624 40.546 42.059 0.186 0.000 0.890 25 L HN 1.022 nan 8.230 nan 0.000 0.433 26 G N -0.720 108.220 108.800 0.232 0.000 2.505 26 G HA2 -0.383 3.577 3.960 0.000 0.000 0.220 26 G HA3 -0.383 3.577 3.960 0.000 0.000 0.220 26 G C 1.515 176.523 174.900 0.179 0.000 1.145 26 G CA 1.017 46.266 45.100 0.248 0.000 0.761 26 G HN 0.519 nan 8.290 nan 0.000 0.571 27 N N 0.311 119.080 118.700 0.116 0.000 2.104 27 N HA -0.127 4.613 4.740 0.000 0.000 0.190 27 N C 1.987 177.320 175.510 -0.294 0.000 1.024 27 N CA 1.394 54.435 53.050 -0.015 0.000 0.853 27 N CB -0.353 38.032 38.487 -0.171 0.000 1.008 27 N HN 0.635 nan 8.380 nan 0.000 0.424 28 W N 0.997 122.224 121.300 -0.122 0.000 2.388 28 W HA -0.018 4.642 4.660 0.000 0.000 0.294 28 W C 2.301 178.687 176.519 -0.222 0.000 1.212 28 W CA 0.043 57.232 57.345 -0.261 0.000 1.271 28 W CB -0.604 28.712 29.460 -0.241 0.000 1.126 28 W HN -0.181 nan 8.180 nan 0.000 0.535 29 V N -0.663 119.287 119.914 0.060 0.000 2.379 29 V HA -0.296 3.824 4.120 0.000 0.000 0.245 29 V C 2.126 178.075 176.094 -0.241 0.000 1.044 29 V CA 1.650 63.966 62.300 0.027 0.000 1.036 29 V CB -1.100 30.803 31.823 0.134 0.000 0.664 29 V HN 0.395 nan 8.190 nan 0.000 0.453 30 c N 0.497 118.800 118.600 -0.494 0.000 2.446 30 c HA -0.054 4.516 4.570 0.000 0.000 0.277 30 c C 3.096 176.933 174.090 -0.421 0.000 1.275 30 c CA 0.847 56.629 56.329 -0.912 0.000 1.727 30 c CB -1.138 41.036 42.510 -0.559 0.000 2.010 30 c HN 0.574 nan 8.230 nan 0.000 0.486 31 A N 0.339 123.046 122.820 -0.188 0.000 1.902 31 A HA 0.091 4.411 4.320 0.000 0.000 0.217 31 A C 2.458 179.892 177.584 -0.251 0.000 1.181 31 A CA 2.251 54.197 52.037 -0.152 0.000 0.623 31 A CB -1.123 17.614 19.000 -0.438 0.000 0.818 31 A HN 0.810 nan 8.150 nan 0.000 0.443 32 A N -0.019 122.649 122.820 -0.254 0.000 1.873 32 A HA -0.125 4.195 4.320 0.000 0.000 0.215 32 A C 2.052 179.382 177.584 -0.423 0.000 1.186 32 A CA 2.368 54.289 52.037 -0.192 0.000 0.616 32 A CB -0.462 18.548 19.000 0.017 0.000 0.823 32 A HN 0.471 nan 8.150 nan 0.000 0.442 33 K N -0.262 119.666 120.400 -0.788 0.000 2.015 33 K HA -0.178 4.142 4.320 0.000 0.000 0.216 33 K C 1.303 177.251 176.600 -1.087 0.000 1.052 33 K CA 2.285 57.658 56.287 -1.522 0.000 0.937 33 K CB -0.794 30.544 32.500 -1.936 0.000 0.719 33 K HN 0.387 nan 8.250 nan 0.000 0.446 34 F N 0.968 120.663 119.950 -0.424 0.000 2.512 34 F HA 0.124 4.652 4.527 0.000 0.000 0.296 34 F C 2.169 177.874 175.800 -0.158 0.000 1.110 34 F CA 0.568 58.421 58.000 -0.245 0.000 1.446 34 F CB -0.095 38.791 39.000 -0.190 0.000 1.092 34 F HN 0.091 nan 8.300 nan 0.000 0.554 35 E N -0.070 120.107 120.200 -0.039 0.000 2.076 35 E HA -0.078 4.273 4.350 0.000 0.000 0.190 35 E C 1.896 178.484 176.600 -0.020 0.000 0.979 35 E CA 1.697 58.104 56.400 0.012 0.000 0.807 35 E CB -0.248 29.462 29.700 0.017 0.000 0.761 35 E HN 0.419 nan 8.360 nan 0.000 0.454 36 S N -0.886 114.759 115.700 -0.093 0.000 2.817 36 S HA 0.099 4.569 4.470 0.000 0.000 0.262 36 S C 0.342 174.869 174.600 -0.122 0.000 1.051 36 S CA 0.087 58.249 58.200 -0.063 0.000 1.185 36 S CB 0.262 63.457 63.200 -0.008 0.000 1.152 36 S HN 0.082 nan 8.310 nan 0.000 0.653 37 N N 1.291 119.810 118.700 -0.301 0.000 2.746 37 N HA -0.211 4.530 4.740 0.000 0.000 0.250 37 N C -0.437 174.912 175.510 -0.268 0.000 1.055 37 N CA 0.746 53.531 53.050 -0.442 0.000 0.699 37 N CB -2.496 35.862 38.487 -0.214 0.000 0.919 37 N HN 0.507 nan 8.380 nan 0.000 0.548 38 F N -3.552 116.360 119.950 -0.063 0.000 3.048 38 F HA -0.293 4.234 4.527 0.001 0.000 0.287 38 F C 0.932 176.788 175.800 0.094 0.000 0.796 38 F CA 0.849 58.855 58.000 0.010 0.000 1.111 38 F CB -2.031 37.005 39.000 0.061 0.000 1.320 38 F HN 0.479 nan 8.300 nan 0.000 0.430 39 N N 0.846 119.653 118.700 0.178 0.000 2.439 39 N HA 0.233 4.973 4.740 0.000 0.000 0.249 39 N C 1.213 176.807 175.510 0.140 0.000 1.003 39 N CA 0.628 53.767 53.050 0.148 0.000 0.942 39 N CB 1.121 39.655 38.487 0.078 0.000 1.115 39 N HN 0.231 nan 8.380 nan 0.000 0.505 40 T N 0.511 115.172 114.554 0.179 0.000 3.007 40 T HA -0.080 4.271 4.350 0.000 0.000 0.270 40 T C 0.845 175.614 174.700 0.116 0.000 1.107 40 T CA 0.991 63.185 62.100 0.157 0.000 1.118 40 T CB 0.033 69.019 68.868 0.196 0.000 0.889 40 T HN 0.400 nan 8.240 nan 0.000 0.506 41 Q N 0.997 120.853 119.800 0.094 0.000 2.320 41 Q HA 0.461 4.801 4.340 0.000 0.000 0.201 41 Q C 0.686 176.722 176.000 0.059 0.000 0.910 41 Q CA 0.054 55.904 55.803 0.078 0.000 0.946 41 Q CB -0.014 28.759 28.738 0.058 0.000 1.062 41 Q HN 0.727 nan 8.270 nan 0.000 0.503 42 A N 2.011 124.865 122.820 0.057 0.000 2.451 42 A HA 0.350 4.670 4.320 0.000 0.000 0.266 42 A C 0.387 177.966 177.584 -0.009 0.000 1.119 42 A CA 0.130 52.181 52.037 0.024 0.000 0.786 42 A CB -0.026 18.990 19.000 0.027 0.000 1.061 42 A HN 0.213 nan 8.150 nan 0.000 0.503 43 T N 0.105 114.618 114.554 -0.068 0.000 2.916 43 T HA 0.579 4.929 4.350 0.000 0.000 0.298 43 T C -0.889 173.714 174.700 -0.162 0.000 1.031 43 T CA -0.848 61.129 62.100 -0.205 0.000 0.993 43 T CB 1.378 70.061 68.868 -0.307 0.000 1.045 43 T HN 0.605 nan 8.240 nan 0.000 0.454 44 N N 1.568 120.160 118.700 -0.180 0.000 2.531 44 N HA 0.327 5.067 4.740 0.000 0.000 0.268 44 N C -0.585 174.861 175.510 -0.106 0.000 1.023 44 N CA -0.726 52.264 53.050 -0.100 0.000 0.896 44 N CB 1.501 39.964 38.487 -0.041 0.000 1.233 44 N HN 0.740 nan 8.380 nan 0.000 0.512 45 R N 2.872 123.320 120.500 -0.088 0.000 2.389 45 R HA 0.259 4.599 4.340 0.000 0.000 0.295 45 R C -0.567 175.722 176.300 -0.019 0.000 1.075 45 R CA -0.286 55.781 56.100 -0.055 0.000 1.005 45 R CB 0.281 30.559 30.300 -0.037 0.000 0.987 45 R HN 0.588 nan 8.270 nan 0.000 0.452 46 N N 1.407 120.108 118.700 0.001 0.000 2.489 46 N HA 0.057 4.797 4.740 0.000 0.000 0.284 46 N C 0.718 176.237 175.510 0.016 0.000 1.158 46 N CA -0.062 52.996 53.050 0.013 0.000 0.965 46 N CB 1.777 40.281 38.487 0.027 0.000 1.195 46 N HN 0.718 nan 8.380 nan 0.000 0.506 47 T N -2.665 111.897 114.554 0.014 0.000 2.867 47 T HA -0.185 4.165 4.350 0.000 0.000 0.268 47 T C 1.021 175.732 174.700 0.018 0.000 1.057 47 T CA 1.036 63.145 62.100 0.014 0.000 1.136 47 T CB -0.217 68.657 68.868 0.011 0.000 0.874 47 T HN 0.624 nan 8.240 nan 0.000 0.466 48 D N 1.631 122.045 120.400 0.023 0.000 2.390 48 D HA 0.109 4.749 4.640 0.000 0.000 0.235 48 D C 1.698 178.017 176.300 0.033 0.000 1.040 48 D CA 0.870 54.887 54.000 0.027 0.000 0.923 48 D CB -0.829 39.991 40.800 0.032 0.000 0.886 48 D HN 0.647 nan 8.370 nan 0.000 0.532 49 G N 0.207 109.027 108.800 0.033 0.000 2.299 49 G HA2 -0.335 3.626 3.960 0.000 0.000 0.237 49 G HA3 -0.335 3.626 3.960 0.000 0.000 0.237 49 G C 0.548 175.482 174.900 0.056 0.000 1.027 49 G CA 0.616 45.739 45.100 0.039 0.000 0.619 49 G HN 0.845 nan 8.290 nan 0.000 0.513 50 S N -0.179 115.561 115.700 0.067 0.000 2.641 50 S HA 0.719 5.189 4.470 0.000 0.000 0.261 50 S C -0.007 174.651 174.600 0.098 0.000 1.257 50 S CA 0.961 59.221 58.200 0.101 0.000 0.983 50 S CB 1.805 65.072 63.200 0.111 0.000 0.990 50 S HN 1.036 nan 8.310 nan 0.000 0.572 51 T N 0.990 115.636 114.554 0.154 0.000 2.956 51 T HA 0.427 4.777 4.350 0.000 0.000 0.312 51 T C -1.886 172.859 174.700 0.075 0.000 1.151 51 T CA -0.806 61.313 62.100 0.033 0.000 1.024 51 T CB 1.484 70.287 68.868 -0.109 0.000 1.140 51 T HN 0.637 nan 8.240 nan 0.000 0.473 52 D N 1.562 121.926 120.400 -0.060 0.000 2.177 52 D HA 0.424 5.064 4.640 0.000 0.000 0.247 52 D C -0.869 175.380 176.300 -0.085 0.000 1.063 52 D CA -0.014 54.026 54.000 0.067 0.000 0.867 52 D CB 1.151 41.992 40.800 0.068 0.000 1.168 52 D HN 0.396 nan 8.370 nan 0.000 0.445 53 Y N 0.119 120.486 120.300 0.112 0.000 2.446 53 Y HA 0.494 5.045 4.550 0.001 0.000 0.345 53 Y C 1.128 177.084 175.900 0.094 0.000 0.984 53 Y CA -0.394 57.762 58.100 0.093 0.000 1.058 53 Y CB 2.100 40.613 38.460 0.088 0.000 1.220 53 Y HN 0.661 nan 8.280 nan 0.000 0.455 54 G N 1.797 110.726 108.800 0.215 0.000 2.750 54 G HA2 -0.303 3.657 3.960 0.000 0.000 0.228 54 G HA3 -0.303 3.657 3.960 0.000 0.000 0.228 54 G C 0.722 175.685 174.900 0.105 0.000 1.367 54 G CA -0.058 45.133 45.100 0.151 0.000 0.871 54 G HN 0.916 nan 8.290 nan 0.000 0.560 55 I N -0.479 120.138 120.570 0.078 0.000 2.399 55 I HA -0.058 4.112 4.170 0.000 0.000 0.254 55 I C 1.791 177.910 176.117 0.004 0.000 1.146 55 I CA 1.594 62.918 61.300 0.039 0.000 1.412 55 I CB -0.127 37.873 38.000 0.000 0.000 1.076 55 I HN 0.364 nan 8.210 nan 0.000 0.432 56 L N 0.656 121.904 121.223 0.042 0.000 3.110 56 L HA 0.196 4.536 4.340 0.000 0.000 0.266 56 L C 0.011 177.058 176.870 0.294 0.000 1.257 56 L CA -0.253 54.619 54.840 0.054 0.000 1.038 56 L CB 0.264 42.322 42.059 -0.002 0.000 1.395 56 L HN 0.179 nan 8.230 nan 0.000 0.566 57 Q N 1.215 121.142 119.800 0.212 0.000 2.406 57 Q HA -0.198 4.143 4.340 0.000 0.000 0.339 57 Q C 0.023 176.196 176.000 0.289 0.000 1.337 57 Q CA 1.030 56.969 55.803 0.228 0.000 0.985 57 Q CB -1.554 27.304 28.738 0.199 0.000 1.216 57 Q HN 0.548 nan 8.270 nan 0.000 0.415 58 I N 0.872 121.625 120.570 0.304 0.000 2.556 58 I HA -0.034 4.137 4.170 0.000 0.000 0.284 58 I C 1.111 177.448 176.117 0.366 0.000 1.114 58 I CA -0.049 61.429 61.300 0.297 0.000 1.418 58 I CB 0.361 38.507 38.000 0.244 0.000 1.394 58 I HN 0.154 nan 8.210 nan 0.000 0.552 59 N N 3.359 122.302 118.700 0.405 0.000 2.514 59 N HA 0.016 4.756 4.740 0.000 0.000 0.277 59 N C 0.962 176.682 175.510 0.350 0.000 1.126 59 N CA -0.176 53.091 53.050 0.361 0.000 0.978 59 N CB 0.987 39.643 38.487 0.281 0.000 1.106 59 N HN 0.599 nan 8.380 nan 0.000 0.461 60 S N 3.002 118.890 115.700 0.312 0.000 2.607 60 S HA -0.030 4.441 4.470 0.000 0.000 0.224 60 S C 1.504 176.174 174.600 0.117 0.000 0.969 60 S CA 0.239 58.562 58.200 0.204 0.000 0.927 60 S CB -0.186 63.163 63.200 0.247 0.000 0.772 60 S HN 0.743 nan 8.310 nan 0.000 0.533 61 R N -1.393 119.189 120.500 0.136 0.000 2.237 61 R HA 0.250 4.590 4.340 0.000 0.000 0.195 61 R C 1.105 177.384 176.300 -0.035 0.000 0.956 61 R CA 0.364 56.511 56.100 0.078 0.000 1.029 61 R CB 0.050 30.446 30.300 0.161 0.000 0.972 61 R HN 0.519 nan 8.270 nan 0.000 0.493 62 W N -1.563 119.561 121.300 -0.293 0.000 3.178 62 W HA 0.269 4.929 4.660 0.000 0.000 0.241 62 W C 0.934 176.958 176.519 -0.824 0.000 1.122 62 W CA -0.178 56.748 57.345 -0.698 0.000 1.595 62 W CB -0.076 28.724 29.460 -1.100 0.000 0.918 62 W HN -0.002 nan 8.180 nan 0.000 0.700 63 W N -0.517 120.900 121.300 0.194 0.000 2.728 63 W HA 0.177 4.837 4.660 0.000 0.000 0.270 63 W C 1.185 177.727 176.519 0.039 0.000 1.150 63 W CA 0.629 58.038 57.345 0.108 0.000 1.518 63 W CB -0.855 28.672 29.460 0.112 0.000 1.069 63 W HN -0.332 nan 8.180 nan 0.000 0.590 64 c N 0.203 118.946 118.600 0.238 0.000 2.451 64 c HA 0.681 5.251 4.570 0.000 0.000 0.391 64 c C -0.224 173.868 174.090 0.003 0.000 1.286 64 c CA -0.896 55.482 56.329 0.081 0.000 1.935 64 c CB 1.055 43.573 42.510 0.012 0.000 2.188 64 c HN 0.295 nan 8.230 nan 0.000 0.523 65 N N 0.858 119.525 118.700 -0.057 0.000 2.500 65 N HA 0.332 5.072 4.740 0.000 0.000 0.291 65 N C -1.107 174.343 175.510 -0.100 0.000 1.092 65 N CA -0.041 52.971 53.050 -0.063 0.000 0.890 65 N CB 1.601 40.057 38.487 -0.051 0.000 1.466 65 N HN 0.956 nan 8.380 nan 0.000 0.507 66 D N 1.246 121.586 120.400 -0.101 0.000 2.399 66 D HA 0.356 4.996 4.640 0.000 0.000 0.288 66 D C 1.214 177.496 176.300 -0.030 0.000 1.197 66 D CA -0.361 53.582 54.000 -0.096 0.000 1.081 66 D CB -0.075 40.702 40.800 -0.039 0.000 1.139 66 D HN 0.394 nan 8.370 nan 0.000 0.554 67 G N -1.991 106.810 108.800 0.001 0.000 3.575 67 G HA2 0.161 4.121 3.960 0.000 0.000 0.273 67 G HA3 0.161 4.121 3.960 0.000 0.000 0.273 67 G C 0.041 174.952 174.900 0.018 0.000 1.053 67 G CA -0.609 44.493 45.100 0.005 0.000 0.803 67 G HN 0.460 nan 8.290 nan 0.000 0.528 68 R N -0.612 119.908 120.500 0.034 0.000 2.648 68 R HA 0.346 4.686 4.340 0.000 0.000 0.341 68 R C -1.066 175.262 176.300 0.046 0.000 1.154 68 R CA -0.427 55.697 56.100 0.041 0.000 1.228 68 R CB -0.242 30.091 30.300 0.056 0.000 1.311 68 R HN -0.051 nan 8.270 nan 0.000 0.659 69 T N 1.875 116.448 114.554 0.031 0.000 3.103 69 T HA 0.300 4.650 4.350 0.000 0.000 0.352 69 T C -2.690 172.013 174.700 0.004 0.000 1.048 69 T CA -1.275 60.844 62.100 0.031 0.000 1.175 69 T CB 1.851 70.749 68.868 0.051 0.000 1.029 69 T HN 0.042 nan 8.240 nan 0.000 0.498 70 P HA 0.254 nan 4.420 nan 0.000 0.264 70 P C 1.170 178.452 177.300 -0.031 0.000 1.183 70 P CA 1.080 64.172 63.100 -0.014 0.000 0.763 70 P CB 0.332 32.028 31.700 -0.007 0.000 0.807 71 G N 1.981 110.749 108.800 -0.053 0.000 2.184 71 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 71 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 71 G C 0.553 175.374 174.900 -0.132 0.000 0.975 71 G CA 0.270 45.318 45.100 -0.087 0.000 0.642 71 G HN 0.785 nan 8.290 nan 0.000 0.536 72 S N -0.166 115.472 115.700 -0.105 0.000 2.673 72 S HA 0.187 4.658 4.470 0.000 0.000 0.308 72 S C 1.890 176.365 174.600 -0.209 0.000 1.246 72 S CA 0.795 58.915 58.200 -0.132 0.000 1.077 72 S CB 0.318 63.474 63.200 -0.074 0.000 0.814 72 S HN 0.516 nan 8.310 nan 0.000 0.503 73 R N 3.848 124.140 120.500 -0.347 0.000 2.119 73 R HA 0.053 4.393 4.340 0.000 0.000 0.222 73 R C 1.186 177.326 176.300 -0.267 0.000 1.088 73 R CA 0.791 56.640 56.100 -0.418 0.000 0.984 73 R CB -0.350 29.480 30.300 -0.784 0.000 0.884 73 R HN 0.950 nan 8.270 nan 0.000 0.447 74 N N 0.751 119.335 118.700 -0.193 0.000 2.721 74 N HA -0.196 4.545 4.740 0.000 0.000 0.249 74 N C 0.423 175.916 175.510 -0.029 0.000 1.072 74 N CA -0.263 52.743 53.050 -0.073 0.000 0.710 74 N CB -0.612 37.836 38.487 -0.065 0.000 0.993 74 N HN 0.247 nan 8.380 nan 0.000 0.547 75 L N -1.012 120.184 121.223 -0.045 0.000 2.261 75 L HA -0.198 4.142 4.340 0.000 0.000 0.216 75 L C 2.041 179.039 176.870 0.214 0.000 1.114 75 L CA 1.197 56.078 54.840 0.068 0.000 0.777 75 L CB -0.257 41.835 42.059 0.055 0.000 0.910 75 L HN 0.516 nan 8.230 nan 0.000 0.440 76 c N 0.134 118.891 118.600 0.262 0.000 2.697 76 c HA 0.114 4.684 4.570 0.000 0.000 0.267 76 c C 0.992 175.142 174.090 0.100 0.000 1.278 76 c CA -0.722 55.728 56.329 0.201 0.000 1.708 76 c CB -1.644 40.999 42.510 0.222 0.000 1.860 76 c HN 0.587 nan 8.230 nan 0.000 0.589 77 N N 1.922 120.664 118.700 0.070 0.000 2.705 77 N HA -0.204 4.536 4.740 0.000 0.000 0.255 77 N C -0.548 174.974 175.510 0.021 0.000 1.008 77 N CA 1.497 54.565 53.050 0.030 0.000 0.742 77 N CB -1.277 37.225 38.487 0.026 0.000 0.906 77 N HN 0.771 nan 8.380 nan 0.000 0.541 78 I N -4.207 116.374 120.570 0.018 0.000 2.752 78 I HA 0.568 4.739 4.170 0.000 0.000 0.295 78 I C -2.805 173.296 176.117 -0.027 0.000 1.219 78 I CA -2.265 59.035 61.300 0.000 0.000 1.030 78 I CB 2.995 41.000 38.000 0.008 0.000 1.259 78 I HN -0.289 nan 8.210 nan 0.000 0.423 79 P HA 0.131 nan 4.420 nan 0.000 0.271 79 P C 0.582 177.802 177.300 -0.133 0.000 1.216 79 P CA -0.140 62.912 63.100 -0.080 0.000 0.771 79 P CB 1.343 33.009 31.700 -0.057 0.000 0.864 80 c N 1.911 120.352 118.600 -0.265 0.000 2.410 80 c HA -0.138 4.432 4.570 0.000 0.000 0.281 80 c C 2.941 176.826 174.090 -0.343 0.000 1.318 80 c CA 1.783 57.817 56.329 -0.491 0.000 1.776 80 c CB -1.945 39.792 42.510 -1.288 0.000 1.942 80 c HN 0.708 nan 8.230 nan 0.000 0.508 81 S N 1.808 117.386 115.700 -0.205 0.000 2.440 81 S HA -0.111 4.360 4.470 0.000 0.000 0.238 81 S C 1.816 176.414 174.600 -0.004 0.000 1.010 81 S CA 1.317 59.492 58.200 -0.042 0.000 0.972 81 S CB -0.462 62.729 63.200 -0.014 0.000 0.774 81 S HN 0.675 nan 8.310 nan 0.000 0.501 82 A N 1.175 123.978 122.820 -0.027 0.000 2.168 82 A HA 0.351 4.672 4.320 0.000 0.000 0.215 82 A C 2.013 179.606 177.584 0.015 0.000 1.152 82 A CA 0.583 52.619 52.037 -0.003 0.000 0.716 82 A CB -0.563 18.430 19.000 -0.011 0.000 0.794 82 A HN 0.580 nan 8.150 nan 0.000 0.465 83 L N -1.288 119.950 121.223 0.025 0.000 2.567 83 L HA 0.103 4.443 4.340 0.000 0.000 0.225 83 L C 0.909 177.844 176.870 0.109 0.000 1.119 83 L CA -0.001 54.880 54.840 0.068 0.000 0.871 83 L CB 0.013 42.136 42.059 0.106 0.000 1.036 83 L HN 0.224 nan 8.230 nan 0.000 0.459 84 L N -0.782 120.508 121.223 0.111 0.000 2.653 84 L HA 0.172 4.512 4.340 0.000 0.000 0.231 84 L C 1.104 178.025 176.870 0.086 0.000 1.153 84 L CA 0.478 55.392 54.840 0.123 0.000 0.933 84 L CB -0.109 42.039 42.059 0.149 0.000 1.175 84 L HN 0.002 nan 8.230 nan 0.000 0.473 85 S N -1.224 114.517 115.700 0.069 0.000 2.592 85 S HA 0.130 4.600 4.470 0.000 0.000 0.271 85 S C 1.612 176.258 174.600 0.076 0.000 1.326 85 S CA 0.196 58.429 58.200 0.056 0.000 1.024 85 S CB 0.922 64.145 63.200 0.039 0.000 0.921 85 S HN 0.445 nan 8.310 nan 0.000 0.527 86 S N 1.942 117.677 115.700 0.058 0.000 2.453 86 S HA -0.042 4.429 4.470 0.000 0.000 0.231 86 S C 0.460 175.132 174.600 0.122 0.000 1.005 86 S CA 0.419 58.653 58.200 0.056 0.000 0.949 86 S CB -0.333 62.856 63.200 -0.019 0.000 0.774 86 S HN 0.787 nan 8.310 nan 0.000 0.510 87 D N 1.981 122.434 120.400 0.088 0.000 2.313 87 D HA 0.178 4.819 4.640 0.000 0.000 0.239 87 D C 1.189 177.503 176.300 0.022 0.000 1.142 87 D CA -0.688 53.364 54.000 0.088 0.000 0.847 87 D CB 0.845 41.684 40.800 0.065 0.000 1.082 87 D HN 0.427 nan 8.370 nan 0.000 0.480 88 I N 1.098 121.635 120.570 -0.056 0.000 3.334 88 I HA -0.114 4.056 4.170 0.000 0.000 0.282 88 I C 1.202 177.111 176.117 -0.347 0.000 1.313 88 I CA 0.175 61.341 61.300 -0.224 0.000 1.396 88 I CB -0.369 37.401 38.000 -0.385 0.000 1.054 88 I HN 0.120 nan 8.210 nan 0.000 0.495 89 T N 2.084 116.447 114.554 -0.318 0.000 2.653 89 T HA -0.276 4.074 4.350 0.000 0.000 0.268 89 T C 2.143 176.768 174.700 -0.125 0.000 1.035 89 T CA 2.252 64.234 62.100 -0.196 0.000 1.154 89 T CB -0.412 68.483 68.868 0.044 0.000 0.862 89 T HN 0.670 nan 8.240 nan 0.000 0.441 90 A N 1.096 123.870 122.820 -0.077 0.000 1.902 90 A HA -0.081 4.239 4.320 0.000 0.000 0.217 90 A C 2.655 180.200 177.584 -0.065 0.000 1.181 90 A CA 1.982 53.990 52.037 -0.049 0.000 0.623 90 A CB -0.895 18.093 19.000 -0.019 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.513 115.139 115.700 -0.081 0.000 2.368 91 S HA -0.127 4.343 4.470 0.000 0.000 0.225 91 S C 1.918 176.432 174.600 -0.143 0.000 1.030 91 S CA 1.456 59.612 58.200 -0.073 0.000 0.999 91 S CB -0.431 62.729 63.200 -0.068 0.000 0.844 91 S HN 0.340 nan 8.310 nan 0.000 0.459 92 V N 2.535 122.303 119.914 -0.244 0.000 2.307 92 V HA -0.158 3.963 4.120 0.000 0.000 0.245 92 V C 2.078 177.987 176.094 -0.307 0.000 1.045 92 V CA 1.681 63.768 62.300 -0.355 0.000 1.024 92 V CB -0.904 30.664 31.823 -0.425 0.000 0.651 92 V HN 0.375 nan 8.190 nan 0.000 0.449 93 N N -0.741 117.836 118.700 -0.205 0.000 2.205 93 N HA -0.195 4.545 4.740 0.000 0.000 0.186 93 N C 1.763 177.199 175.510 -0.124 0.000 1.015 93 N CA 1.723 54.684 53.050 -0.149 0.000 0.862 93 N CB -0.678 37.763 38.487 -0.077 0.000 0.986 93 N HN 0.572 nan 8.380 nan 0.000 0.429 94 c N -0.067 118.472 118.600 -0.102 0.000 2.500 94 c HA 0.246 4.817 4.570 0.000 0.000 0.279 94 c C 2.686 176.686 174.090 -0.149 0.000 1.288 94 c CA 0.785 57.066 56.329 -0.081 0.000 1.710 94 c CB -1.224 41.272 42.510 -0.023 0.000 2.052 94 c HN 0.479 nan 8.230 nan 0.000 0.488 95 A N 0.602 123.364 122.820 -0.096 0.000 1.917 95 A HA -0.233 4.088 4.320 0.000 0.000 0.219 95 A C 2.177 179.759 177.584 -0.003 0.000 1.182 95 A CA 2.028 54.108 52.037 0.071 0.000 0.633 95 A CB -0.622 18.370 19.000 -0.014 0.000 0.819 95 A HN 0.771 nan 8.150 nan 0.000 0.448 96 K N -0.516 119.730 120.400 -0.256 0.000 2.057 96 K HA -0.173 4.147 4.320 0.000 0.000 0.207 96 K C 2.227 178.851 176.600 0.040 0.000 1.049 96 K CA 1.652 57.766 56.287 -0.287 0.000 0.931 96 K CB -0.149 31.966 32.500 -0.642 0.000 0.714 96 K HN 0.575 nan 8.250 nan 0.000 0.440 97 K N 1.420 121.797 120.400 -0.038 0.000 2.057 97 K HA -0.097 4.223 4.320 0.000 0.000 0.206 97 K C 2.017 178.559 176.600 -0.098 0.000 1.050 97 K CA 1.076 57.368 56.287 0.008 0.000 0.935 97 K CB -0.031 32.486 32.500 0.029 0.000 0.715 97 K HN 0.028 nan 8.250 nan 0.000 0.439 98 I N 0.760 121.088 120.570 -0.403 0.000 2.226 98 I HA -0.231 3.939 4.170 0.000 0.000 0.245 98 I C 2.261 178.222 176.117 -0.260 0.000 1.100 98 I CA 0.903 61.756 61.300 -0.745 0.000 1.374 98 I CB -0.168 37.132 38.000 -1.167 0.000 1.057 98 I HN 0.083 nan 8.210 nan 0.000 0.413 99 V N -0.374 119.563 119.914 0.040 0.000 3.305 99 V HA -0.113 4.007 4.120 0.000 0.000 0.269 99 V C 1.942 178.165 176.094 0.215 0.000 1.157 99 V CA 1.700 64.122 62.300 0.205 0.000 1.157 99 V CB -0.061 32.058 31.823 0.493 0.000 0.772 99 V HN 0.346 nan 8.190 nan 0.000 0.498 100 S N -0.614 115.194 115.700 0.180 0.000 2.511 100 S HA 0.015 4.486 4.470 0.000 0.000 0.214 100 S C 1.407 176.087 174.600 0.133 0.000 0.997 100 S CA 0.527 58.826 58.200 0.166 0.000 0.908 100 S CB 0.036 63.346 63.200 0.183 0.000 0.803 100 S HN 0.716 nan 8.310 nan 0.000 0.504 101 D N 1.340 121.820 120.400 0.132 0.000 2.384 101 D HA 0.021 4.661 4.640 0.000 0.000 0.222 101 D C 1.435 177.816 176.300 0.134 0.000 0.976 101 D CA 1.222 55.333 54.000 0.185 0.000 0.915 101 D CB -0.273 40.711 40.800 0.307 0.000 0.896 101 D HN 0.472 nan 8.370 nan 0.000 0.523 102 G N -0.389 108.468 108.800 0.096 0.000 2.253 102 G HA2 -0.235 3.725 3.960 0.000 0.000 0.209 102 G HA3 -0.235 3.725 3.960 0.000 0.000 0.209 102 G C 0.981 175.915 174.900 0.056 0.000 0.997 102 G CA 0.131 45.276 45.100 0.074 0.000 0.640 102 G HN 0.320 nan 8.290 nan 0.000 0.496 103 N N 1.543 120.265 118.700 0.037 0.000 2.236 103 N HA 0.369 5.109 4.740 0.000 0.000 0.196 103 N C 1.526 177.063 175.510 0.044 0.000 1.114 103 N CA 1.335 54.398 53.050 0.022 0.000 0.859 103 N CB 0.901 39.369 38.487 -0.031 0.000 0.982 103 N HN 1.388 nan 8.380 nan 0.000 0.493 104 G N 1.935 110.781 108.800 0.076 0.000 2.575 104 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 104 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 104 G C 0.767 175.623 174.900 -0.072 0.000 1.264 104 G CA 0.209 45.394 45.100 0.141 0.000 0.935 104 G HN 0.210 nan 8.290 nan 0.000 0.568 105 M N 1.142 120.486 119.600 -0.427 0.000 2.686 105 M HA 0.016 4.496 4.480 0.000 0.000 0.246 105 M C 1.949 178.122 176.300 -0.211 0.000 1.096 105 M CA 0.537 55.387 55.300 -0.749 0.000 1.076 105 M CB -0.382 30.778 32.600 -2.401 0.000 1.504 105 M HN 0.479 nan 8.290 nan 0.000 0.524 106 N N 1.099 119.816 118.700 0.029 0.000 2.635 106 N HA -0.061 4.679 4.740 0.000 0.000 0.191 106 N C 1.458 177.012 175.510 0.073 0.000 1.155 106 N CA 0.790 53.986 53.050 0.243 0.000 0.927 106 N CB 0.065 38.673 38.487 0.201 0.000 0.976 106 N HN 0.353 nan 8.380 nan 0.000 0.448 107 A N -0.264 122.482 122.820 -0.124 0.000 2.172 107 A HA -0.063 4.257 4.320 0.000 0.000 0.216 107 A C 0.460 177.775 177.584 -0.449 0.000 1.154 107 A CA 0.352 52.145 52.037 -0.407 0.000 0.701 107 A CB -0.033 18.481 19.000 -0.810 0.000 0.789 107 A HN 0.259 nan 8.150 nan 0.000 0.465 108 W N -0.420 120.872 121.300 -0.014 0.000 2.362 108 W HA 0.395 5.055 4.660 0.000 0.000 0.316 108 W C 0.566 177.150 176.519 0.108 0.000 1.024 108 W CA -0.999 56.367 57.345 0.035 0.000 1.270 108 W CB 1.300 30.764 29.460 0.006 0.000 1.273 108 W HN -0.092 nan 8.180 nan 0.000 0.424 109 V N 3.860 123.910 119.914 0.226 0.000 2.233 109 V HA -0.361 3.760 4.120 0.000 0.000 0.247 109 V C 2.390 178.568 176.094 0.140 0.000 1.050 109 V CA 3.019 65.405 62.300 0.143 0.000 1.010 109 V CB -1.124 30.744 31.823 0.075 0.000 0.637 109 V HN 0.736 nan 8.190 nan 0.000 0.444 110 A N -0.952 121.962 122.820 0.158 0.000 1.940 110 A HA -0.350 3.971 4.320 0.000 0.000 0.221 110 A C 1.971 179.606 177.584 0.085 0.000 1.190 110 A CA 2.622 54.724 52.037 0.109 0.000 0.647 110 A CB -1.112 17.981 19.000 0.156 0.000 0.821 110 A HN 0.801 nan 8.150 nan 0.000 0.457 111 W N 0.150 121.458 121.300 0.013 0.000 2.381 111 W HA -0.108 4.552 4.660 0.000 0.000 0.301 111 W C 2.424 178.908 176.519 -0.059 0.000 1.205 111 W CA 1.757 59.067 57.345 -0.060 0.000 1.285 111 W CB -0.203 29.187 29.460 -0.116 0.000 1.133 111 W HN 0.289 nan 8.180 nan 0.000 0.521 112 R N 0.287 120.779 120.500 -0.013 0.000 2.073 112 R HA -0.183 4.157 4.340 0.000 0.000 0.234 112 R C 1.866 177.972 176.300 -0.323 0.000 1.134 112 R CA 2.195 58.161 56.100 -0.224 0.000 0.952 112 R CB -0.731 29.600 30.300 0.051 0.000 0.850 112 R HN 0.371 nan 8.270 nan 0.000 0.433 113 N N -0.704 117.866 118.700 -0.217 0.000 2.300 113 N HA -0.065 4.676 4.740 0.000 0.000 0.179 113 N C 1.115 176.424 175.510 -0.335 0.000 1.016 113 N CA 0.572 53.484 53.050 -0.229 0.000 0.876 113 N CB 0.222 38.615 38.487 -0.157 0.000 0.979 113 N HN 0.092 nan 8.380 nan 0.000 0.432 114 R N -0.718 119.511 120.500 -0.452 0.000 2.446 114 R HA 0.306 4.646 4.340 0.000 0.000 0.254 114 R C 0.633 176.629 176.300 -0.506 0.000 0.918 114 R CA 0.240 55.959 56.100 -0.634 0.000 1.069 114 R CB 0.084 29.593 30.300 -1.319 0.000 1.194 114 R HN 0.288 nan 8.270 nan 0.000 0.534 115 c N 0.194 118.455 118.600 -0.566 0.000 3.276 115 c HA 0.250 4.820 4.570 0.000 0.000 0.512 115 c C 1.126 174.784 174.090 -0.721 0.000 1.376 115 c CA -0.623 55.386 56.329 -0.534 0.000 2.319 115 c CB 0.599 42.791 42.510 -0.530 0.000 3.330 115 c HN 0.258 nan 8.230 nan 0.000 0.596 116 K N 1.735 121.398 120.400 -1.228 0.000 2.524 116 K HA 0.265 4.585 4.320 0.000 0.000 0.279 116 K C 0.974 177.339 176.600 -0.393 0.000 0.993 116 K CA 1.310 56.987 56.287 -1.017 0.000 1.030 116 K CB -0.051 31.868 32.500 -0.968 0.000 0.891 116 K HN 0.608 nan 8.250 nan 0.000 0.488 117 G N 3.023 111.717 108.800 -0.177 0.000 2.395 117 G HA2 -0.243 3.717 3.960 0.000 0.000 0.300 117 G HA3 -0.243 3.717 3.960 0.000 0.000 0.300 117 G C -0.314 174.543 174.900 -0.071 0.000 0.998 117 G CA 0.837 45.891 45.100 -0.076 0.000 1.046 117 G HN 0.646 nan 8.290 nan 0.000 0.513 118 T N -1.096 113.429 114.554 -0.047 0.000 2.865 118 T HA 0.420 4.770 4.350 0.000 0.000 0.294 118 T C -0.368 174.367 174.700 0.057 0.000 1.119 118 T CA -0.367 61.728 62.100 -0.008 0.000 1.007 118 T CB 1.723 70.579 68.868 -0.020 0.000 1.225 118 T HN 0.125 nan 8.240 nan 0.000 0.515 119 D N 2.022 122.465 120.400 0.072 0.000 2.545 119 D HA 0.135 4.775 4.640 0.000 0.000 0.227 119 D C 1.638 178.039 176.300 0.168 0.000 1.150 119 D CA -0.281 53.773 54.000 0.091 0.000 1.046 119 D CB -0.288 40.544 40.800 0.053 0.000 1.098 119 D HN 0.361 nan 8.370 nan 0.000 0.502 120 V N 1.070 121.111 119.914 0.212 0.000 2.407 120 V HA -0.227 3.894 4.120 0.000 0.000 0.248 120 V C 2.109 178.412 176.094 0.349 0.000 1.055 120 V CA 1.171 63.675 62.300 0.340 0.000 1.049 120 V CB -0.876 31.111 31.823 0.274 0.000 0.662 120 V HN 0.292 nan 8.190 nan 0.000 0.455 121 Q N 1.103 121.033 119.800 0.217 0.000 2.368 121 Q HA -0.040 4.300 4.340 0.000 0.000 0.210 121 Q C 2.163 178.252 176.000 0.148 0.000 0.982 121 Q CA 1.725 57.633 55.803 0.175 0.000 0.884 121 Q CB -0.900 27.908 28.738 0.117 0.000 0.933 121 Q HN 0.813 nan 8.270 nan 0.000 0.460 122 A N -1.285 121.601 122.820 0.109 0.000 2.070 122 A HA -0.164 4.156 4.320 0.000 0.000 0.220 122 A C 1.435 178.966 177.584 -0.087 0.000 1.159 122 A CA 1.116 53.134 52.037 -0.032 0.000 0.656 122 A CB -0.883 18.038 19.000 -0.131 0.000 0.800 122 A HN 0.606 nan 8.150 nan 0.000 0.453 123 W N 0.081 121.430 121.300 0.080 0.000 2.584 123 W HA 0.086 4.746 4.660 0.000 0.000 0.264 123 W C 1.854 178.410 176.519 0.061 0.000 1.264 123 W CA 0.865 58.262 57.345 0.087 0.000 1.306 123 W CB -0.121 29.410 29.460 0.119 0.000 1.110 123 W HN 0.503 nan 8.180 nan 0.000 0.606 124 I N -1.997 118.713 120.570 0.234 0.000 3.968 124 I HA 0.274 4.444 4.170 0.000 0.000 0.328 124 I C 1.235 177.402 176.117 0.084 0.000 1.290 124 I CA -0.339 61.050 61.300 0.148 0.000 1.163 124 I CB -0.363 37.719 38.000 0.138 0.000 1.024 124 I HN -0.314 nan 8.210 nan 0.000 0.413 125 R N 2.436 122.973 120.500 0.060 0.000 2.537 125 R HA 0.294 4.634 4.340 0.000 0.000 0.280 125 R C 0.981 177.284 176.300 0.005 0.000 1.058 125 R CA 1.240 57.352 56.100 0.021 0.000 1.057 125 R CB 0.319 30.615 30.300 -0.007 0.000 0.973 125 R HN 0.561 nan 8.270 nan 0.000 0.438 126 G N 2.565 111.368 108.800 0.006 0.000 2.149 126 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 126 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 126 G C -0.329 174.576 174.900 0.008 0.000 1.018 126 G CA -0.040 45.060 45.100 0.000 0.000 0.728 126 G HN 0.651 nan 8.290 nan 0.000 0.508 127 c N -0.391 118.219 118.600 0.017 0.000 2.848 127 c HA 0.843 5.413 4.570 0.000 0.000 0.317 127 c C 0.344 174.444 174.090 0.018 0.000 1.260 127 c CA -1.334 55.006 56.329 0.019 0.000 1.656 127 c CB 1.909 44.436 42.510 0.028 0.000 2.174 127 c HN 0.434 nan 8.230 nan 0.000 0.479 128 R N 2.050 122.559 120.500 0.016 0.000 2.369 128 R HA 0.441 4.782 4.340 0.000 0.000 0.310 128 R C -0.359 175.951 176.300 0.016 0.000 1.141 128 R CA -0.018 56.090 56.100 0.014 0.000 1.116 128 R CB 0.011 30.317 30.300 0.010 0.000 1.135 128 R HN 0.636 nan 8.270 nan 0.000 0.529 129 L N 0.000 121.235 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502