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 1g7j_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 0.000 176.591 176.600 -0.016 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.166 0.000 1.064 2 V N 4.778 124.667 119.914 -0.042 0.000 2.357 2 V HA 0.455 4.622 4.120 0.077 0.000 0.284 2 V C -0.450 175.645 176.094 0.001 0.000 1.018 2 V CA -0.616 61.721 62.300 0.061 0.000 0.841 2 V CB 0.686 32.556 31.823 0.077 0.000 0.991 2 V HN 0.578 nan 8.190 nan 0.000 0.437 3 F N 2.490 122.451 119.950 0.018 0.000 2.382 3 F HA 0.608 5.183 4.527 0.081 0.000 0.331 3 F C 1.258 176.943 175.800 -0.191 0.000 1.121 3 F CA 0.457 58.392 58.000 -0.108 0.000 1.183 3 F CB 1.046 39.920 39.000 -0.211 0.000 1.207 3 F HN 0.552 nan 8.300 nan 0.000 0.555 4 G N 1.482 110.293 108.800 0.020 0.000 2.476 4 G HA2 0.305 4.311 3.960 0.077 0.000 0.286 4 G HA3 0.305 4.311 3.960 0.077 0.000 0.286 4 G C 0.716 175.449 174.900 -0.278 0.000 1.177 4 G CA -0.747 44.318 45.100 -0.059 0.000 0.870 4 G HN 0.810 nan 8.290 nan 0.000 0.528 5 R N -0.408 119.915 120.500 -0.296 0.000 2.081 5 R HA -0.100 4.286 4.340 0.077 0.000 0.235 5 R C 1.979 178.179 176.300 -0.167 0.000 1.131 5 R CA 1.750 57.624 56.100 -0.377 0.000 0.960 5 R CB -1.060 29.298 30.300 0.096 0.000 0.856 5 R HN 0.405 nan 8.270 nan 0.000 0.436 6 c N 1.273 119.843 118.600 -0.050 0.000 2.446 6 c HA -0.025 4.591 4.570 0.077 0.000 0.277 6 c C 2.646 176.728 174.090 -0.014 0.000 1.275 6 c CA 0.894 57.217 56.329 -0.010 0.000 1.727 6 c CB -0.720 41.799 42.510 0.015 0.000 2.010 6 c HN 0.658 nan 8.230 nan 0.000 0.486 7 E N 0.524 120.731 120.200 0.011 0.000 2.110 7 E HA -0.225 4.172 4.350 0.077 0.000 0.193 7 E C 2.034 178.666 176.600 0.054 0.000 0.988 7 E CA 1.019 57.477 56.400 0.095 0.000 0.804 7 E CB -0.150 29.662 29.700 0.187 0.000 0.745 7 E HN 0.504 nan 8.360 nan 0.000 0.458 8 L N 0.741 121.890 121.223 -0.123 0.000 2.109 8 L HA 0.010 4.396 4.340 0.077 0.000 0.207 8 L C 2.252 178.953 176.870 -0.281 0.000 1.086 8 L CA 1.979 56.533 54.840 -0.478 0.000 0.760 8 L CB -0.642 40.998 42.059 -0.698 0.000 0.910 8 L HN 0.156 nan 8.230 nan 0.000 0.437 9 A N -0.444 122.283 122.820 -0.155 0.000 1.933 9 A HA -0.103 4.263 4.320 0.077 0.000 0.218 9 A C 2.443 179.999 177.584 -0.046 0.000 1.175 9 A CA 1.719 53.717 52.037 -0.065 0.000 0.628 9 A CB -1.085 17.918 19.000 0.005 0.000 0.814 9 A HN 0.550 nan 8.150 nan 0.000 0.444 10 A N -0.201 122.600 122.820 -0.032 0.000 1.902 10 A HA 0.185 4.551 4.320 0.077 0.000 0.217 10 A C 2.490 180.070 177.584 -0.006 0.000 1.181 10 A CA 2.018 54.050 52.037 -0.007 0.000 0.623 10 A CB -0.933 18.076 19.000 0.014 0.000 0.818 10 A HN 1.001 nan 8.150 nan 0.000 0.443 11 A N -0.572 122.234 122.820 -0.023 0.000 1.873 11 A HA -0.071 4.296 4.320 0.077 0.000 0.215 11 A C 2.255 179.858 177.584 0.033 0.000 1.186 11 A CA 1.706 53.759 52.037 0.027 0.000 0.616 11 A CB -0.533 18.432 19.000 -0.059 0.000 0.823 11 A HN 0.507 nan 8.150 nan 0.000 0.442 12 M N -0.731 118.797 119.600 -0.120 0.000 2.159 12 M HA -0.165 4.362 4.480 0.077 0.000 0.263 12 M C 2.265 178.499 176.300 -0.111 0.000 1.063 12 M CA 2.027 57.229 55.300 -0.163 0.000 1.110 12 M CB -0.282 32.199 32.600 -0.197 0.000 1.374 12 M HN 0.505 nan 8.290 nan 0.000 0.411 13 K N 0.502 120.865 120.400 -0.062 0.000 2.057 13 K HA -0.130 4.236 4.320 0.077 0.000 0.206 13 K C 2.015 178.587 176.600 -0.047 0.000 1.050 13 K CA 1.265 57.524 56.287 -0.047 0.000 0.935 13 K CB 0.017 32.507 32.500 -0.016 0.000 0.715 13 K HN 0.220 nan 8.250 nan 0.000 0.439 14 R N -0.481 120.001 120.500 -0.030 0.000 2.127 14 R HA -0.121 4.266 4.340 0.077 0.000 0.238 14 R C 1.229 177.428 176.300 -0.169 0.000 1.134 14 R CA 1.476 57.523 56.100 -0.089 0.000 0.975 14 R CB -0.264 29.977 30.300 -0.097 0.000 0.865 14 R HN 0.386 nan 8.270 nan 0.000 0.447 15 H N -1.123 117.862 119.070 -0.140 0.000 2.555 15 H HA 0.181 4.782 4.556 0.074 0.000 0.283 15 H C 0.880 176.069 175.328 -0.231 0.000 1.037 15 H CA 0.580 56.523 56.048 -0.174 0.000 1.169 15 H CB 0.443 30.087 29.762 -0.197 0.000 1.375 15 H HN 0.430 nan 8.280 nan 0.000 0.582 16 G N 0.483 109.212 108.800 -0.119 0.000 2.160 16 G HA2 -0.294 3.712 3.960 0.077 0.000 0.251 16 G HA3 -0.294 3.712 3.960 0.077 0.000 0.251 16 G C 0.875 175.628 174.900 -0.246 0.000 1.008 16 G CA 0.467 45.478 45.100 -0.148 0.000 0.724 16 G HN 0.485 nan 8.290 nan 0.000 0.514 17 L N -0.198 120.810 121.223 -0.358 0.000 2.509 17 L HA 0.183 4.570 4.340 0.077 0.000 0.222 17 L C 1.243 177.950 176.870 -0.272 0.000 1.123 17 L CA 0.148 54.607 54.840 -0.635 0.000 0.856 17 L CB 0.067 41.435 42.059 -1.151 0.000 0.985 17 L HN 0.226 nan 8.230 nan 0.000 0.456 18 D N 1.200 121.557 120.400 -0.073 0.000 2.389 18 D HA -0.069 4.617 4.640 0.077 0.000 0.263 18 D C 0.716 177.105 176.300 0.148 0.000 1.255 18 D CA 0.468 54.517 54.000 0.081 0.000 0.914 18 D CB 0.122 40.956 40.800 0.056 0.000 1.116 18 D HN 0.059 nan 8.370 nan 0.000 0.502 19 N N 2.756 121.610 118.700 0.257 0.000 2.782 19 N HA -0.295 4.491 4.740 0.077 0.000 0.251 19 N C -1.132 174.530 175.510 0.253 0.000 1.101 19 N CA 0.352 53.544 53.050 0.237 0.000 0.764 19 N CB -2.017 36.550 38.487 0.133 0.000 1.122 19 N HN 0.484 nan 8.380 nan 0.000 0.561 20 Y N 2.006 122.423 120.300 0.195 0.000 2.544 20 Y HA 0.216 4.802 4.550 0.060 0.000 0.330 20 Y C 0.996 177.088 175.900 0.320 0.000 1.136 20 Y CA 0.315 58.502 58.100 0.145 0.000 1.417 20 Y CB 0.420 38.841 38.460 -0.065 0.000 1.229 20 Y HN 0.177 nan 8.280 nan 0.000 0.532 21 R N 3.740 124.005 120.500 -0.392 0.000 3.758 21 R HA -0.212 4.174 4.340 0.077 0.000 0.299 21 R C 1.062 177.309 176.300 -0.089 0.000 1.182 21 R CA 1.022 56.978 56.100 -0.240 0.000 0.809 21 R CB -2.371 27.841 30.300 -0.147 0.000 1.249 21 R HN 1.544 nan 8.270 nan 0.000 0.497 22 G N -1.812 106.971 108.800 -0.028 0.000 2.179 22 G HA2 -0.381 3.626 3.960 0.077 0.000 0.260 22 G HA3 -0.381 3.626 3.960 0.077 0.000 0.260 22 G C -0.184 174.671 174.900 -0.075 0.000 0.977 22 G CA 0.435 45.488 45.100 -0.079 0.000 0.641 22 G HN 0.365 nan 8.290 nan 0.000 0.533 23 Y N 2.505 122.896 120.300 0.152 0.000 2.383 23 Y HA 0.507 5.095 4.550 0.063 0.000 0.344 23 Y C 1.324 177.393 175.900 0.281 0.000 0.986 23 Y CA -0.194 57.996 58.100 0.151 0.000 1.175 23 Y CB 1.075 39.553 38.460 0.030 0.000 1.152 23 Y HN 0.387 nan 8.280 nan 0.000 0.511 24 S N 2.718 118.617 115.700 0.331 0.000 2.576 24 S HA -0.041 4.475 4.470 0.077 0.000 0.272 24 S C 1.207 176.037 174.600 0.382 0.000 1.352 24 S CA -0.753 57.624 58.200 0.294 0.000 1.021 24 S CB 0.706 64.029 63.200 0.204 0.000 0.887 24 S HN 0.765 nan 8.310 nan 0.000 0.542 25 L N 3.016 124.440 121.223 0.334 0.000 2.043 25 L HA 0.027 4.414 4.340 0.077 0.000 0.212 25 L C 2.444 179.515 176.870 0.335 0.000 1.075 25 L CA 2.523 57.577 54.840 0.355 0.000 0.752 25 L CB -1.587 40.590 42.059 0.196 0.000 0.891 25 L HN 1.013 nan 8.230 nan 0.000 0.432 26 G N -0.936 108.025 108.800 0.270 0.000 2.450 26 G HA2 -0.314 3.693 3.960 0.077 0.000 0.220 26 G HA3 -0.314 3.693 3.960 0.077 0.000 0.220 26 G C 1.471 176.517 174.900 0.243 0.000 1.130 26 G CA 0.805 46.075 45.100 0.284 0.000 0.760 26 G HN 0.504 nan 8.290 nan 0.000 0.557 27 N N 0.347 119.156 118.700 0.181 0.000 2.104 27 N HA -0.138 4.649 4.740 0.077 0.000 0.190 27 N C 1.943 177.336 175.510 -0.195 0.000 1.024 27 N CA 1.419 54.504 53.050 0.059 0.000 0.853 27 N CB -0.299 38.084 38.487 -0.174 0.000 1.008 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 1.001 122.251 121.300 -0.083 0.000 2.409 28 W HA 0.023 4.720 4.660 0.061 0.000 0.299 28 W C 2.390 178.790 176.519 -0.199 0.000 1.203 28 W CA -0.065 57.132 57.345 -0.247 0.000 1.298 28 W CB -0.863 28.454 29.460 -0.238 0.000 1.127 28 W HN -0.211 nan 8.180 nan 0.000 0.528 29 V N -0.229 119.749 119.914 0.105 0.000 2.358 29 V HA -0.331 3.835 4.120 0.077 0.000 0.246 29 V C 2.214 178.233 176.094 -0.124 0.000 1.047 29 V CA 1.776 64.108 62.300 0.053 0.000 1.035 29 V CB -1.219 30.675 31.823 0.119 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.452 30 c N 0.366 118.820 118.600 -0.244 0.000 2.429 30 c HA -0.118 4.499 4.570 0.077 0.000 0.277 30 c C 3.098 177.069 174.090 -0.198 0.000 1.262 30 c CA 0.892 56.924 56.329 -0.494 0.000 1.733 30 c CB -1.221 41.223 42.510 -0.109 0.000 2.010 30 c HN 0.589 nan 8.230 nan 0.000 0.483 31 A N 0.408 123.170 122.820 -0.096 0.000 1.883 31 A HA 0.041 4.408 4.320 0.077 0.000 0.217 31 A C 2.488 179.951 177.584 -0.202 0.000 1.186 31 A CA 2.399 54.358 52.037 -0.130 0.000 0.624 31 A CB -1.246 17.491 19.000 -0.439 0.000 0.822 31 A HN 0.862 nan 8.150 nan 0.000 0.444 32 A N -0.175 122.516 122.820 -0.215 0.000 1.933 32 A HA -0.169 4.198 4.320 0.077 0.000 0.218 32 A C 2.059 179.421 177.584 -0.370 0.000 1.175 32 A CA 2.436 54.379 52.037 -0.155 0.000 0.628 32 A CB -0.425 18.599 19.000 0.041 0.000 0.814 32 A HN 0.513 nan 8.150 nan 0.000 0.444 33 K N -0.499 119.475 120.400 -0.710 0.000 2.009 33 K HA -0.093 4.273 4.320 0.077 0.000 0.210 33 K C 1.339 177.422 176.600 -0.862 0.000 1.049 33 K CA 1.982 57.458 56.287 -1.351 0.000 0.929 33 K CB -0.644 30.831 32.500 -1.708 0.000 0.714 33 K HN 0.403 nan 8.250 nan 0.000 0.440 34 F N 0.737 120.431 119.950 -0.427 0.000 2.615 34 F HA 0.087 4.659 4.527 0.076 0.000 0.297 34 F C 2.117 177.828 175.800 -0.148 0.000 1.124 34 F CA 0.452 58.308 58.000 -0.240 0.000 1.451 34 F CB 0.230 39.127 39.000 -0.171 0.000 1.103 34 F HN 0.086 nan 8.300 nan 0.000 0.569 35 E N -0.452 119.750 120.200 0.003 0.000 2.099 35 E HA -0.033 4.363 4.350 0.077 0.000 0.191 35 E C 1.941 178.539 176.600 -0.003 0.000 0.962 35 E CA 1.466 57.891 56.400 0.043 0.000 0.826 35 E CB -0.135 29.609 29.700 0.073 0.000 0.788 35 E HN 0.342 nan 8.360 nan 0.000 0.461 36 S N -0.818 114.840 115.700 -0.070 0.000 2.733 36 S HA 0.095 4.611 4.470 0.077 0.000 0.247 36 S C 0.478 175.016 174.600 -0.103 0.000 1.043 36 S CA 0.065 58.237 58.200 -0.047 0.000 1.066 36 S CB -0.129 63.079 63.200 0.013 0.000 1.045 36 S HN 0.291 nan 8.310 nan 0.000 0.586 37 N N 1.083 119.620 118.700 -0.272 0.000 2.735 37 N HA -0.229 4.557 4.740 0.077 0.000 0.248 37 N C -0.476 174.908 175.510 -0.209 0.000 1.083 37 N CA 0.680 53.496 53.050 -0.389 0.000 0.703 37 N CB -1.508 36.855 38.487 -0.207 0.000 1.005 37 N HN 0.678 nan 8.380 nan 0.000 0.550 38 F N -3.960 115.956 119.950 -0.057 0.000 2.953 38 F HA -0.307 4.265 4.527 0.075 0.000 0.292 38 F C 0.612 176.475 175.800 0.105 0.000 0.747 38 F CA 0.399 58.410 58.000 0.019 0.000 1.222 38 F CB -1.666 37.365 39.000 0.052 0.000 1.457 38 F HN 0.309 nan 8.300 nan 0.000 0.383 39 N N 1.345 120.166 118.700 0.201 0.000 2.426 39 N HA 0.215 5.002 4.740 0.077 0.000 0.257 39 N C 0.954 176.552 175.510 0.148 0.000 1.002 39 N CA 0.467 53.610 53.050 0.156 0.000 0.942 39 N CB 1.316 39.854 38.487 0.085 0.000 1.112 39 N HN 0.168 nan 8.380 nan 0.000 0.499 40 T N 0.739 115.398 114.554 0.175 0.000 3.025 40 T HA -0.130 4.266 4.350 0.077 0.000 0.270 40 T C 0.740 175.510 174.700 0.117 0.000 1.126 40 T CA 1.207 63.402 62.100 0.158 0.000 1.105 40 T CB -0.134 68.842 68.868 0.179 0.000 0.884 40 T HN 0.640 nan 8.240 nan 0.000 0.522 41 Q N 0.557 120.415 119.800 0.096 0.000 2.198 41 Q HA 0.540 4.926 4.340 0.077 0.000 0.209 41 Q C 0.582 176.626 176.000 0.074 0.000 0.848 41 Q CA -0.400 55.455 55.803 0.087 0.000 0.974 41 Q CB 0.594 29.372 28.738 0.066 0.000 1.115 41 Q HN 0.634 nan 8.270 nan 0.000 0.494 42 A N 1.239 124.100 122.820 0.068 0.000 2.498 42 A HA 0.320 4.686 4.320 0.077 0.000 0.239 42 A C 0.075 177.664 177.584 0.008 0.000 1.068 42 A CA 0.628 52.687 52.037 0.036 0.000 0.766 42 A CB 0.408 19.428 19.000 0.033 0.000 1.003 42 A HN 0.102 nan 8.150 nan 0.000 0.497 43 T N 1.611 116.141 114.554 -0.041 0.000 2.916 43 T HA 0.594 4.990 4.350 0.077 0.000 0.305 43 T C -0.983 173.643 174.700 -0.124 0.000 1.119 43 T CA -0.590 61.423 62.100 -0.145 0.000 1.008 43 T CB 1.427 70.208 68.868 -0.145 0.000 1.129 43 T HN 0.794 nan 8.240 nan 0.000 0.480 44 N N 0.307 118.902 118.700 -0.176 0.000 2.578 44 N HA 0.506 5.293 4.740 0.077 0.000 0.282 44 N C -0.603 174.842 175.510 -0.107 0.000 1.119 44 N CA -0.450 52.540 53.050 -0.099 0.000 0.948 44 N CB 0.966 39.424 38.487 -0.047 0.000 1.546 44 N HN 0.769 nan 8.380 nan 0.000 0.525 45 R N 1.987 122.444 120.500 -0.072 0.000 2.404 45 R HA 0.634 5.021 4.340 0.077 0.000 0.291 45 R C -0.282 176.009 176.300 -0.015 0.000 1.025 45 R CA -0.457 55.615 56.100 -0.046 0.000 0.991 45 R CB -0.074 30.208 30.300 -0.029 0.000 1.053 45 R HN 0.764 nan 8.270 nan 0.000 0.479 46 N N 0.214 118.916 118.700 0.003 0.000 2.432 46 N HA 0.274 5.061 4.740 0.077 0.000 0.292 46 N C 0.735 176.256 175.510 0.018 0.000 1.193 46 N CA -0.337 52.722 53.050 0.015 0.000 0.878 46 N CB 1.693 40.197 38.487 0.028 0.000 1.252 46 N HN 0.577 nan 8.380 nan 0.000 0.520 47 T N 0.191 114.757 114.554 0.019 0.000 2.624 47 T HA -0.189 4.208 4.350 0.077 0.000 0.266 47 T C 0.479 175.192 174.700 0.023 0.000 1.050 47 T CA 1.491 63.602 62.100 0.018 0.000 1.163 47 T CB -0.578 68.301 68.868 0.018 0.000 0.861 47 T HN 0.667 nan 8.240 nan 0.000 0.443 48 D N 0.719 121.137 120.400 0.030 0.000 2.357 48 D HA 0.157 4.844 4.640 0.077 0.000 0.242 48 D C 1.503 177.825 176.300 0.037 0.000 1.153 48 D CA 0.109 54.131 54.000 0.036 0.000 0.918 48 D CB 0.802 41.632 40.800 0.050 0.000 1.181 48 D HN 0.265 nan 8.370 nan 0.000 0.435 49 G N 0.684 109.504 108.800 0.034 0.000 2.564 49 G HA2 -0.197 3.810 3.960 0.077 0.000 0.217 49 G HA3 -0.197 3.810 3.960 0.077 0.000 0.217 49 G C 0.588 175.519 174.900 0.052 0.000 1.120 49 G CA 0.213 45.334 45.100 0.035 0.000 0.752 49 G HN 0.424 nan 8.290 nan 0.000 0.558 50 S N -0.252 115.486 115.700 0.063 0.000 2.572 50 S HA 0.452 4.969 4.470 0.077 0.000 0.279 50 S C 0.142 174.783 174.600 0.068 0.000 1.341 50 S CA 0.041 58.295 58.200 0.089 0.000 1.043 50 S CB 1.289 64.555 63.200 0.109 0.000 0.887 50 S HN 0.187 nan 8.310 nan 0.000 0.516 51 T N 2.680 117.289 114.554 0.093 0.000 2.916 51 T HA 0.342 4.739 4.350 0.077 0.000 0.298 51 T C -1.398 173.242 174.700 -0.100 0.000 1.031 51 T CA -0.876 61.187 62.100 -0.062 0.000 0.993 51 T CB 1.268 70.051 68.868 -0.142 0.000 1.045 51 T HN 0.446 nan 8.240 nan 0.000 0.454 52 D N 1.861 122.134 120.400 -0.210 0.000 2.168 52 D HA 0.455 5.141 4.640 0.077 0.000 0.246 52 D C -0.801 175.335 176.300 -0.273 0.000 1.050 52 D CA -0.089 53.875 54.000 -0.059 0.000 0.857 52 D CB 1.350 42.174 40.800 0.039 0.000 1.169 52 D HN 0.451 nan 8.370 nan 0.000 0.453 53 Y N -0.136 120.226 120.300 0.104 0.000 2.499 53 Y HA 0.527 5.122 4.550 0.076 0.000 0.347 53 Y C 1.080 177.036 175.900 0.094 0.000 0.987 53 Y CA -0.614 57.539 58.100 0.089 0.000 1.044 53 Y CB 2.324 40.832 38.460 0.080 0.000 1.245 53 Y HN 0.645 nan 8.280 nan 0.000 0.461 54 G N 1.303 110.239 108.800 0.227 0.000 2.760 54 G HA2 -0.276 3.730 3.960 0.077 0.000 0.246 54 G HA3 -0.276 3.730 3.960 0.077 0.000 0.246 54 G C 0.263 175.236 174.900 0.122 0.000 1.359 54 G CA -0.157 45.041 45.100 0.162 0.000 0.861 54 G HN 0.819 nan 8.290 nan 0.000 0.541 55 I N -0.347 120.282 120.570 0.098 0.000 2.315 55 I HA -0.019 4.197 4.170 0.077 0.000 0.251 55 I C 1.929 178.066 176.117 0.032 0.000 1.125 55 I CA 1.927 63.267 61.300 0.067 0.000 1.392 55 I CB -0.151 37.865 38.000 0.026 0.000 1.065 55 I HN 0.414 nan 8.210 nan 0.000 0.424 56 L N 0.585 121.848 121.223 0.066 0.000 3.066 56 L HA 0.253 4.640 4.340 0.077 0.000 0.265 56 L C 0.023 177.091 176.870 0.330 0.000 1.232 56 L CA -0.220 54.677 54.840 0.096 0.000 1.031 56 L CB 0.003 42.089 42.059 0.045 0.000 1.379 56 L HN 0.117 nan 8.230 nan 0.000 0.563 57 Q N 1.105 121.045 119.800 0.233 0.000 2.431 57 Q HA -0.192 4.194 4.340 0.077 0.000 0.344 57 Q C -0.123 176.043 176.000 0.278 0.000 1.384 57 Q CA 0.953 56.898 55.803 0.238 0.000 0.984 57 Q CB -1.526 27.341 28.738 0.216 0.000 1.204 57 Q HN 0.507 nan 8.270 nan 0.000 0.392 58 I N 1.163 121.904 120.570 0.285 0.000 2.533 58 I HA 0.006 4.222 4.170 0.077 0.000 0.284 58 I C 1.387 177.702 176.117 0.330 0.000 1.109 58 I CA 0.179 61.639 61.300 0.266 0.000 1.412 58 I CB 0.371 38.515 38.000 0.239 0.000 1.396 58 I HN 0.190 nan 8.210 nan 0.000 0.543 59 N N 4.219 123.120 118.700 0.335 0.000 2.497 59 N HA -0.036 4.751 4.740 0.077 0.000 0.268 59 N C 1.035 176.756 175.510 0.353 0.000 1.171 59 N CA -0.022 53.239 53.050 0.352 0.000 0.948 59 N CB 0.964 39.668 38.487 0.363 0.000 1.069 59 N HN 0.743 nan 8.380 nan 0.000 0.460 60 S N 3.274 119.165 115.700 0.319 0.000 2.607 60 S HA -0.037 4.480 4.470 0.077 0.000 0.224 60 S C 1.526 176.188 174.600 0.103 0.000 0.969 60 S CA 0.258 58.593 58.200 0.226 0.000 0.927 60 S CB 0.103 63.489 63.200 0.310 0.000 0.772 60 S HN 0.730 nan 8.310 nan 0.000 0.533 61 R N -1.120 119.442 120.500 0.103 0.000 2.195 61 R HA 0.261 4.648 4.340 0.077 0.000 0.197 61 R C 1.117 177.245 176.300 -0.287 0.000 0.990 61 R CA 0.369 56.438 56.100 -0.051 0.000 1.048 61 R CB 0.029 30.343 30.300 0.023 0.000 0.997 61 R HN 0.516 nan 8.270 nan 0.000 0.502 62 W N -1.686 119.500 121.300 -0.189 0.000 2.871 62 W HA 0.257 4.959 4.660 0.070 0.000 0.267 62 W C 0.836 176.885 176.519 -0.783 0.000 1.180 62 W CA -0.359 56.659 57.345 -0.546 0.000 1.463 62 W CB 0.230 29.246 29.460 -0.739 0.000 0.966 62 W HN 0.035 nan 8.180 nan 0.000 0.605 63 W N -1.054 120.362 121.300 0.194 0.000 2.893 63 W HA 0.218 4.907 4.660 0.050 0.000 0.253 63 W C 0.669 177.227 176.519 0.064 0.000 1.171 63 W CA 0.129 57.547 57.345 0.122 0.000 1.480 63 W CB -0.361 29.162 29.460 0.106 0.000 0.963 63 W HN -0.370 nan 8.180 nan 0.000 0.637 64 c N 0.012 118.753 118.600 0.235 0.000 2.667 64 c HA 0.716 5.332 4.570 0.077 0.000 0.323 64 c C -0.396 173.707 174.090 0.022 0.000 1.214 64 c CA -1.226 55.168 56.329 0.108 0.000 1.721 64 c CB 0.898 43.456 42.510 0.080 0.000 2.275 64 c HN 0.227 nan 8.230 nan 0.000 0.491 65 N N 0.787 119.471 118.700 -0.026 0.000 2.437 65 N HA 0.400 5.186 4.740 0.077 0.000 0.259 65 N C 0.218 175.675 175.510 -0.088 0.000 0.983 65 N CA -0.141 52.878 53.050 -0.052 0.000 0.937 65 N CB 0.982 39.439 38.487 -0.049 0.000 1.122 65 N HN 0.843 nan 8.380 nan 0.000 0.499 66 D N 2.381 122.731 120.400 -0.083 0.000 2.407 66 D HA 0.164 4.851 4.640 0.077 0.000 0.208 66 D C 0.842 177.116 176.300 -0.043 0.000 1.083 66 D CA 0.116 54.053 54.000 -0.106 0.000 0.844 66 D CB -0.396 40.337 40.800 -0.111 0.000 0.967 66 D HN 0.659 nan 8.370 nan 0.000 0.506 67 G N -0.013 108.767 108.800 -0.033 0.000 2.295 67 G HA2 -0.117 3.889 3.960 0.077 0.000 0.287 67 G HA3 -0.117 3.889 3.960 0.077 0.000 0.287 67 G C 0.695 175.591 174.900 -0.007 0.000 1.055 67 G CA 0.588 45.674 45.100 -0.024 0.000 0.922 67 G HN 0.930 nan 8.290 nan 0.000 0.503 68 R N -1.779 118.724 120.500 0.005 0.000 2.451 68 R HA 0.562 4.949 4.340 0.077 0.000 0.320 68 R C 0.268 176.582 176.300 0.022 0.000 0.731 68 R CA 1.069 57.180 56.100 0.018 0.000 0.978 68 R CB -0.373 29.949 30.300 0.038 0.000 1.654 68 R HN 0.916 nan 8.270 nan 0.000 0.520 69 T N 2.724 117.284 114.554 0.010 0.000 2.809 69 T HA 0.542 4.939 4.350 0.077 0.000 0.284 69 T C -2.890 171.793 174.700 -0.029 0.000 0.992 69 T CA -1.526 60.578 62.100 0.007 0.000 0.957 69 T CB 2.257 71.141 68.868 0.025 0.000 0.942 69 T HN 0.101 nan 8.240 nan 0.000 0.439 70 P HA 0.367 nan 4.420 nan 0.000 0.271 70 P C 0.901 178.153 177.300 -0.080 0.000 1.233 70 P CA 0.499 63.571 63.100 -0.046 0.000 0.764 70 P CB 0.410 32.094 31.700 -0.026 0.000 0.825 71 G N 2.048 110.780 108.800 -0.113 0.000 2.132 71 G HA2 -0.250 3.756 3.960 0.077 0.000 0.228 71 G HA3 -0.250 3.756 3.960 0.077 0.000 0.228 71 G C 0.446 175.178 174.900 -0.281 0.000 1.000 71 G CA -0.011 44.980 45.100 -0.181 0.000 0.693 71 G HN 0.708 nan 8.290 nan 0.000 0.515 72 S N -0.151 115.418 115.700 -0.218 0.000 2.544 72 S HA 0.355 4.872 4.470 0.077 0.000 0.290 72 S C 1.802 176.205 174.600 -0.329 0.000 1.276 72 S CA 0.512 58.566 58.200 -0.244 0.000 1.075 72 S CB 0.399 63.514 63.200 -0.142 0.000 0.849 72 S HN 0.414 nan 8.310 nan 0.000 0.494 73 R N 3.137 123.365 120.500 -0.454 0.000 2.221 73 R HA 0.158 4.544 4.340 0.077 0.000 0.195 73 R C 0.577 176.699 176.300 -0.296 0.000 0.956 73 R CA 0.272 56.081 56.100 -0.485 0.000 1.064 73 R CB -1.394 28.387 30.300 -0.864 0.000 1.049 73 R HN 0.816 nan 8.270 nan 0.000 0.534 74 N N 1.214 119.777 118.700 -0.227 0.000 2.725 74 N HA -0.163 4.624 4.740 0.077 0.000 0.251 74 N C 0.311 175.789 175.510 -0.053 0.000 1.031 74 N CA 0.112 53.105 53.050 -0.095 0.000 0.720 74 N CB -0.869 37.577 38.487 -0.069 0.000 0.930 74 N HN 0.043 nan 8.380 nan 0.000 0.543 75 L N -0.891 120.265 121.223 -0.111 0.000 2.261 75 L HA -0.085 4.301 4.340 0.077 0.000 0.216 75 L C 2.200 179.202 176.870 0.221 0.000 1.114 75 L CA 1.295 56.126 54.840 -0.015 0.000 0.777 75 L CB -0.649 41.229 42.059 -0.301 0.000 0.910 75 L HN 0.638 nan 8.230 nan 0.000 0.440 76 c N -1.049 117.737 118.600 0.311 0.000 2.618 76 c HA 0.187 4.804 4.570 0.077 0.000 0.264 76 c C 1.258 175.431 174.090 0.139 0.000 1.334 76 c CA -0.400 56.088 56.329 0.265 0.000 1.731 76 c CB -1.642 41.036 42.510 0.280 0.000 1.852 76 c HN 0.757 nan 8.230 nan 0.000 0.566 77 N N 0.601 119.358 118.700 0.095 0.000 2.696 77 N HA -0.194 4.593 4.740 0.077 0.000 0.256 77 N C -0.850 174.685 175.510 0.041 0.000 1.031 77 N CA 0.632 53.711 53.050 0.048 0.000 0.730 77 N CB -1.130 37.383 38.487 0.043 0.000 0.894 77 N HN 0.692 nan 8.380 nan 0.000 0.544 78 I N -0.582 120.011 120.570 0.038 0.000 2.828 78 I HA 0.416 4.632 4.170 0.077 0.000 0.295 78 I C -2.561 173.556 176.117 -0.000 0.000 1.459 78 I CA -2.101 59.212 61.300 0.022 0.000 1.015 78 I CB 2.149 40.170 38.000 0.036 0.000 1.345 78 I HN -0.119 nan 8.210 nan 0.000 0.449 79 P HA 0.188 nan 4.420 nan 0.000 0.271 79 P C 0.197 177.439 177.300 -0.097 0.000 1.216 79 P CA -0.338 62.725 63.100 -0.061 0.000 0.776 79 P CB 0.679 32.347 31.700 -0.054 0.000 0.881 80 c N 1.181 119.663 118.600 -0.197 0.000 2.429 80 c HA -0.156 4.461 4.570 0.077 0.000 0.277 80 c C 2.809 176.733 174.090 -0.277 0.000 1.262 80 c CA 1.739 57.861 56.329 -0.343 0.000 1.733 80 c CB -1.785 40.184 42.510 -0.900 0.000 2.010 80 c HN 0.713 nan 8.230 nan 0.000 0.483 81 S N 2.134 117.695 115.700 -0.233 0.000 2.407 81 S HA -0.201 4.316 4.470 0.077 0.000 0.235 81 S C 1.766 176.337 174.600 -0.048 0.000 1.036 81 S CA 1.696 59.828 58.200 -0.114 0.000 1.013 81 S CB -0.495 62.660 63.200 -0.075 0.000 0.820 81 S HN 0.671 nan 8.310 nan 0.000 0.476 82 A N 0.578 123.371 122.820 -0.046 0.000 2.235 82 A HA 0.446 4.812 4.320 0.077 0.000 0.208 82 A C 1.725 179.312 177.584 0.005 0.000 1.172 82 A CA 0.371 52.400 52.037 -0.013 0.000 0.786 82 A CB -0.471 18.523 19.000 -0.011 0.000 0.804 82 A HN 0.609 nan 8.150 nan 0.000 0.479 83 L N -0.805 120.423 121.223 0.009 0.000 2.818 83 L HA 0.299 4.685 4.340 0.077 0.000 0.243 83 L C 0.426 177.344 176.870 0.080 0.000 1.185 83 L CA 0.044 54.912 54.840 0.047 0.000 0.988 83 L CB 0.174 42.275 42.059 0.069 0.000 1.292 83 L HN 0.277 nan 8.230 nan 0.000 0.519 84 L N -1.048 120.218 121.223 0.072 0.000 3.066 84 L HA 0.226 4.613 4.340 0.077 0.000 0.265 84 L C 1.016 177.929 176.870 0.073 0.000 1.232 84 L CA -0.031 54.865 54.840 0.093 0.000 1.031 84 L CB 0.642 42.767 42.059 0.110 0.000 1.379 84 L HN 0.164 nan 8.230 nan 0.000 0.563 85 S N -1.261 114.476 115.700 0.061 0.000 2.681 85 S HA 0.223 4.740 4.470 0.077 0.000 0.270 85 S C 1.257 175.902 174.600 0.074 0.000 1.209 85 S CA -0.223 58.009 58.200 0.053 0.000 0.988 85 S CB 1.630 64.855 63.200 0.041 0.000 1.006 85 S HN 0.150 nan 8.310 nan 0.000 0.558 86 S N 0.622 116.357 115.700 0.059 0.000 2.496 86 S HA 0.082 4.598 4.470 0.077 0.000 0.224 86 S C 0.237 174.916 174.600 0.133 0.000 0.996 86 S CA 0.144 58.384 58.200 0.067 0.000 0.927 86 S CB -0.304 62.888 63.200 -0.014 0.000 0.774 86 S HN 0.796 nan 8.310 nan 0.000 0.524 87 D N 1.942 122.397 120.400 0.092 0.000 2.295 87 D HA 0.110 4.797 4.640 0.077 0.000 0.248 87 D C 1.015 177.333 176.300 0.031 0.000 1.154 87 D CA -0.491 53.560 54.000 0.085 0.000 0.857 87 D CB 0.631 41.468 40.800 0.063 0.000 1.117 87 D HN 0.320 nan 8.370 nan 0.000 0.468 88 I N 1.036 121.576 120.570 -0.050 0.000 3.564 88 I HA -0.036 4.181 4.170 0.077 0.000 0.294 88 I C 1.185 177.112 176.117 -0.318 0.000 1.289 88 I CA -0.164 61.020 61.300 -0.194 0.000 1.325 88 I CB -0.254 37.548 38.000 -0.330 0.000 1.039 88 I HN 0.114 nan 8.210 nan 0.000 0.474 89 T N 2.210 116.600 114.554 -0.273 0.000 2.570 89 T HA -0.291 4.105 4.350 0.077 0.000 0.266 89 T C 2.171 176.814 174.700 -0.096 0.000 1.071 89 T CA 2.428 64.428 62.100 -0.167 0.000 1.172 89 T CB -0.474 68.442 68.868 0.081 0.000 0.864 89 T HN 0.645 nan 8.240 nan 0.000 0.421 90 A N 1.115 123.908 122.820 -0.044 0.000 1.908 90 A HA -0.136 4.230 4.320 0.077 0.000 0.218 90 A C 2.649 180.215 177.584 -0.030 0.000 1.181 90 A CA 2.210 54.235 52.037 -0.020 0.000 0.627 90 A CB -0.990 18.011 19.000 0.002 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.445 91 S N -0.699 114.974 115.700 -0.046 0.000 2.368 91 S HA -0.115 4.402 4.470 0.077 0.000 0.225 91 S C 1.888 176.440 174.600 -0.079 0.000 1.030 91 S CA 1.402 59.584 58.200 -0.031 0.000 0.999 91 S CB -0.372 62.812 63.200 -0.027 0.000 0.844 91 S HN 0.360 nan 8.310 nan 0.000 0.459 92 V N 2.461 122.271 119.914 -0.175 0.000 2.358 92 V HA -0.188 3.979 4.120 0.077 0.000 0.246 92 V C 1.857 177.832 176.094 -0.198 0.000 1.047 92 V CA 1.629 63.782 62.300 -0.245 0.000 1.035 92 V CB -0.970 30.648 31.823 -0.341 0.000 0.658 92 V HN 0.498 nan 8.190 nan 0.000 0.452 93 N N -0.680 117.945 118.700 -0.125 0.000 2.094 93 N HA -0.258 4.528 4.740 0.077 0.000 0.191 93 N C 1.938 177.414 175.510 -0.057 0.000 1.023 93 N CA 1.730 54.730 53.050 -0.084 0.000 0.857 93 N CB -0.332 38.136 38.487 -0.031 0.000 1.013 93 N HN 0.525 nan 8.380 nan 0.000 0.426 94 c N 0.779 119.364 118.600 -0.024 0.000 2.446 94 c HA 0.120 4.736 4.570 0.077 0.000 0.277 94 c C 2.873 176.939 174.090 -0.040 0.000 1.275 94 c CA 0.808 57.142 56.329 0.009 0.000 1.727 94 c CB -1.205 41.339 42.510 0.056 0.000 2.010 94 c HN 0.475 nan 8.230 nan 0.000 0.486 95 A N 0.295 123.109 122.820 -0.010 0.000 1.940 95 A HA -0.198 4.168 4.320 0.077 0.000 0.219 95 A C 2.211 179.821 177.584 0.043 0.000 1.176 95 A CA 1.835 53.941 52.037 0.116 0.000 0.631 95 A CB -0.585 18.498 19.000 0.138 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.363 119.949 120.400 -0.146 0.000 2.211 96 K HA -0.082 4.285 4.320 0.077 0.000 0.203 96 K C 1.895 178.548 176.600 0.089 0.000 1.050 96 K CA 1.331 57.511 56.287 -0.179 0.000 0.945 96 K CB -0.091 32.127 32.500 -0.470 0.000 0.732 96 K HN 0.444 nan 8.250 nan 0.000 0.451 97 K N 0.514 120.930 120.400 0.027 0.000 2.167 97 K HA 0.007 4.373 4.320 0.077 0.000 0.203 97 K C 1.998 178.598 176.600 -0.000 0.000 1.052 97 K CA 0.774 57.109 56.287 0.080 0.000 0.956 97 K CB 0.058 32.633 32.500 0.126 0.000 0.735 97 K HN 0.085 nan 8.250 nan 0.000 0.451 98 I N 0.968 121.376 120.570 -0.270 0.000 2.252 98 I HA -0.149 4.068 4.170 0.077 0.000 0.245 98 I C 0.584 176.580 176.117 -0.203 0.000 1.102 98 I CA 0.752 61.656 61.300 -0.659 0.000 1.385 98 I CB 0.212 37.606 38.000 -1.011 0.000 1.064 98 I HN -0.171 nan 8.210 nan 0.000 0.414 99 V N 1.333 121.282 119.914 0.058 0.000 2.304 99 V HA 0.111 4.278 4.120 0.077 0.000 0.262 99 V C 0.788 177.009 176.094 0.212 0.000 1.061 99 V CA 0.185 62.601 62.300 0.193 0.000 0.872 99 V CB 0.809 32.904 31.823 0.453 0.000 1.077 99 V HN 0.177 nan 8.190 nan 0.000 0.480 100 S N 2.796 118.566 115.700 0.117 0.000 2.511 100 S HA 0.127 4.643 4.470 0.077 0.000 0.214 100 S C 0.384 175.005 174.600 0.036 0.000 0.997 100 S CA 0.067 58.318 58.200 0.085 0.000 0.908 100 S CB 0.054 63.309 63.200 0.092 0.000 0.803 100 S HN 1.011 nan 8.310 nan 0.000 0.504 101 D N -1.545 118.886 120.400 0.052 0.000 2.825 101 D HA 0.356 5.042 4.640 0.077 0.000 0.327 101 D C 0.716 177.060 176.300 0.073 0.000 1.277 101 D CA -0.405 53.611 54.000 0.025 0.000 0.950 101 D CB 0.031 40.841 40.800 0.017 0.000 1.438 101 D HN -0.114 nan 8.370 nan 0.000 0.526 102 G N -1.299 107.498 108.800 -0.006 0.000 2.956 102 G HA2 -0.032 3.974 3.960 0.077 0.000 0.207 102 G HA3 -0.032 3.974 3.960 0.077 0.000 0.207 102 G C 0.313 175.238 174.900 0.041 0.000 1.162 102 G CA 0.054 45.099 45.100 -0.092 0.000 0.796 102 G HN 0.514 nan 8.290 nan 0.000 0.527 103 N N -0.828 117.941 118.700 0.115 0.000 2.197 103 N HA 0.108 4.895 4.740 0.077 0.000 0.201 103 N C 2.187 177.758 175.510 0.103 0.000 1.148 103 N CA 0.255 53.379 53.050 0.124 0.000 0.883 103 N CB 0.555 39.083 38.487 0.068 0.000 1.012 103 N HN 0.184 nan 8.380 nan 0.000 0.507 104 G N 1.103 109.975 108.800 0.120 0.000 2.450 104 G HA2 -0.235 3.772 3.960 0.077 0.000 0.220 104 G HA3 -0.235 3.772 3.960 0.077 0.000 0.220 104 G C 1.336 176.118 174.900 -0.196 0.000 1.130 104 G CA 0.554 45.653 45.100 -0.002 0.000 0.760 104 G HN 0.232 nan 8.290 nan 0.000 0.557 105 M N 0.877 120.165 119.600 -0.519 0.000 2.630 105 M HA 0.036 4.563 4.480 0.077 0.000 0.254 105 M C 1.546 177.634 176.300 -0.353 0.000 1.092 105 M CA 0.310 55.099 55.300 -0.852 0.000 1.087 105 M CB -0.196 30.950 32.600 -2.423 0.000 1.453 105 M HN 0.148 nan 8.290 nan 0.000 0.509 106 N N 0.915 119.554 118.700 -0.101 0.000 2.573 106 N HA -0.033 4.753 4.740 0.077 0.000 0.187 106 N C 1.539 177.046 175.510 -0.007 0.000 1.107 106 N CA 0.715 53.852 53.050 0.145 0.000 0.918 106 N CB 0.059 38.629 38.487 0.138 0.000 0.966 106 N HN 0.333 nan 8.380 nan 0.000 0.448 107 A N 0.102 122.787 122.820 -0.224 0.000 2.070 107 A HA -0.102 4.264 4.320 0.077 0.000 0.220 107 A C 0.610 177.843 177.584 -0.586 0.000 1.159 107 A CA 0.584 52.303 52.037 -0.530 0.000 0.656 107 A CB -0.129 18.250 19.000 -1.036 0.000 0.800 107 A HN 0.279 nan 8.150 nan 0.000 0.453 108 W N -0.080 121.190 121.300 -0.050 0.000 2.294 108 W HA 0.403 5.105 4.660 0.070 0.000 0.314 108 W C 0.618 177.187 176.519 0.083 0.000 1.044 108 W CA -0.984 56.369 57.345 0.013 0.000 1.284 108 W CB 1.144 30.604 29.460 -0.001 0.000 1.231 108 W HN -0.052 nan 8.180 nan 0.000 0.419 109 V N 3.700 123.725 119.914 0.185 0.000 2.324 109 V HA -0.352 3.815 4.120 0.077 0.000 0.250 109 V C 2.302 178.459 176.094 0.105 0.000 1.060 109 V CA 2.822 65.192 62.300 0.117 0.000 1.042 109 V CB -1.018 30.842 31.823 0.062 0.000 0.650 109 V HN 0.703 nan 8.190 nan 0.000 0.450 110 A N -1.123 121.778 122.820 0.135 0.000 1.933 110 A HA -0.277 4.090 4.320 0.077 0.000 0.218 110 A C 1.950 179.520 177.584 -0.022 0.000 1.175 110 A CA 1.888 53.950 52.037 0.042 0.000 0.628 110 A CB -0.856 18.216 19.000 0.120 0.000 0.814 110 A HN 0.770 nan 8.150 nan 0.000 0.444 111 W N 0.628 121.915 121.300 -0.023 0.000 2.381 111 W HA -0.147 4.569 4.660 0.094 0.000 0.301 111 W C 2.365 178.829 176.519 -0.092 0.000 1.205 111 W CA 1.858 59.149 57.345 -0.089 0.000 1.285 111 W CB -0.158 29.250 29.460 -0.087 0.000 1.133 111 W HN 0.281 nan 8.180 nan 0.000 0.521 112 R N 0.385 120.910 120.500 0.042 0.000 2.081 112 R HA -0.161 4.225 4.340 0.077 0.000 0.235 112 R C 1.603 177.720 176.300 -0.304 0.000 1.131 112 R CA 2.123 58.121 56.100 -0.170 0.000 0.960 112 R CB -0.765 29.600 30.300 0.108 0.000 0.856 112 R HN 0.372 nan 8.270 nan 0.000 0.436 113 N N -0.814 117.751 118.700 -0.224 0.000 2.395 113 N HA 0.006 4.792 4.740 0.077 0.000 0.175 113 N C 1.100 176.405 175.510 -0.342 0.000 1.029 113 N CA 0.454 53.365 53.050 -0.232 0.000 0.897 113 N CB 0.339 38.735 38.487 -0.152 0.000 0.991 113 N HN 0.171 nan 8.380 nan 0.000 0.441 114 R N -1.040 119.165 120.500 -0.491 0.000 2.487 114 R HA 0.311 4.698 4.340 0.077 0.000 0.272 114 R C 0.705 176.588 176.300 -0.696 0.000 0.928 114 R CA 0.058 55.733 56.100 -0.709 0.000 1.077 114 R CB 0.431 29.975 30.300 -1.260 0.000 1.265 114 R HN 0.208 nan 8.270 nan 0.000 0.537 115 c N 0.615 118.830 118.600 -0.641 0.000 2.478 115 c HA 0.180 4.797 4.570 0.077 0.000 0.397 115 c C 1.084 174.825 174.090 -0.581 0.000 1.360 115 c CA -0.368 55.659 56.329 -0.504 0.000 2.191 115 c CB 0.118 42.340 42.510 -0.479 0.000 2.654 115 c HN 0.249 nan 8.230 nan 0.000 0.548 116 K N 1.183 120.975 120.400 -1.014 0.000 2.447 116 K HA 0.345 4.712 4.320 0.077 0.000 0.281 116 K C 1.032 177.399 176.600 -0.389 0.000 1.031 116 K CA 1.200 56.992 56.287 -0.826 0.000 1.019 116 K CB -0.079 31.761 32.500 -1.099 0.000 0.918 116 K HN 0.624 nan 8.250 nan 0.000 0.476 117 G N 2.373 111.048 108.800 -0.209 0.000 2.175 117 G HA2 -0.259 3.747 3.960 0.077 0.000 0.244 117 G HA3 -0.259 3.747 3.960 0.077 0.000 0.244 117 G C 0.073 174.922 174.900 -0.085 0.000 0.982 117 G CA 0.462 45.488 45.100 -0.123 0.000 0.641 117 G HN 0.839 nan 8.290 nan 0.000 0.527 118 T N -2.461 112.047 114.554 -0.077 0.000 2.940 118 T HA 0.581 4.977 4.350 0.077 0.000 0.288 118 T C -0.460 174.261 174.700 0.035 0.000 1.045 118 T CA 0.151 62.241 62.100 -0.016 0.000 1.018 118 T CB 2.289 71.165 68.868 0.014 0.000 1.151 118 T HN 0.044 nan 8.240 nan 0.000 0.529 119 D N 1.571 121.996 120.400 0.042 0.000 2.545 119 D HA 0.128 4.815 4.640 0.077 0.000 0.227 119 D C 1.713 178.083 176.300 0.116 0.000 1.150 119 D CA -0.432 53.599 54.000 0.052 0.000 1.046 119 D CB -0.243 40.560 40.800 0.005 0.000 1.098 119 D HN 0.521 nan 8.370 nan 0.000 0.502 120 V N 1.496 121.528 119.914 0.197 0.000 2.594 120 V HA -0.233 3.934 4.120 0.077 0.000 0.253 120 V C 2.086 178.384 176.094 0.339 0.000 1.069 120 V CA 1.471 63.992 62.300 0.368 0.000 1.082 120 V CB -0.874 31.140 31.823 0.319 0.000 0.680 120 V HN 0.482 nan 8.190 nan 0.000 0.469 121 Q N 0.763 120.680 119.800 0.195 0.000 2.291 121 Q HA -0.136 4.250 4.340 0.077 0.000 0.206 121 Q C 2.182 178.241 176.000 0.099 0.000 0.976 121 Q CA 1.576 57.470 55.803 0.151 0.000 0.875 121 Q CB -0.312 28.487 28.738 0.100 0.000 0.927 121 Q HN 0.776 nan 8.270 nan 0.000 0.450 122 A N -0.426 122.405 122.820 0.018 0.000 2.070 122 A HA -0.154 4.213 4.320 0.077 0.000 0.220 122 A C 1.128 178.610 177.584 -0.170 0.000 1.159 122 A CA 0.720 52.685 52.037 -0.120 0.000 0.656 122 A CB -0.832 18.025 19.000 -0.239 0.000 0.800 122 A HN 0.617 nan 8.150 nan 0.000 0.453 123 W N -0.122 121.230 121.300 0.087 0.000 2.937 123 W HA 0.158 4.865 4.660 0.079 0.000 0.245 123 W C 1.568 178.132 176.519 0.076 0.000 1.306 123 W CA 0.730 58.135 57.345 0.101 0.000 1.470 123 W CB -0.074 29.473 29.460 0.144 0.000 1.132 123 W HN 0.514 nan 8.180 nan 0.000 0.675 124 I N -3.323 117.376 120.570 0.215 0.000 4.439 124 I HA 0.337 4.554 4.170 0.077 0.000 0.331 124 I C 0.793 176.960 176.117 0.084 0.000 1.345 124 I CA -0.513 60.876 61.300 0.148 0.000 1.193 124 I CB -0.227 37.861 38.000 0.146 0.000 1.221 124 I HN -0.381 nan 8.210 nan 0.000 0.429 125 R N 2.404 122.939 120.500 0.058 0.000 2.590 125 R HA 0.341 4.727 4.340 0.077 0.000 0.274 125 R C 1.153 177.468 176.300 0.024 0.000 1.061 125 R CA 0.972 57.092 56.100 0.033 0.000 1.081 125 R CB 0.446 30.755 30.300 0.014 0.000 0.984 125 R HN 0.530 nan 8.270 nan 0.000 0.448 126 G N 1.331 110.144 108.800 0.022 0.000 2.179 126 G HA2 -0.294 3.712 3.960 0.077 0.000 0.260 126 G HA3 -0.294 3.712 3.960 0.077 0.000 0.260 126 G C 0.114 175.027 174.900 0.022 0.000 0.977 126 G CA -0.026 45.084 45.100 0.017 0.000 0.641 126 G HN 0.625 nan 8.290 nan 0.000 0.533 127 c N 0.738 119.356 118.600 0.030 0.000 2.401 127 c HA 0.748 5.365 4.570 0.077 0.000 0.365 127 c C 0.793 174.898 174.090 0.025 0.000 1.250 127 c CA -0.863 55.483 56.329 0.030 0.000 2.131 127 c CB 0.985 43.517 42.510 0.038 0.000 2.445 127 c HN 0.465 nan 8.230 nan 0.000 0.550 128 R N 2.493 123.005 120.500 0.020 0.000 2.196 128 R HA 0.688 5.075 4.340 0.077 0.000 0.340 128 R C -0.450 175.860 176.300 0.017 0.000 1.043 128 R CA -0.051 56.059 56.100 0.017 0.000 0.883 128 R CB 0.056 30.364 30.300 0.013 0.000 1.078 128 R HN 0.651 nan 8.270 nan 0.000 0.462 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.386 4.340 0.077 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502