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 3f6z_1_A 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 0.000 176.655 176.600 0.091 0.000 0.988 1 K CA 0.000 56.308 56.287 0.035 0.000 0.838 1 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 2 V N 5.211 125.163 119.914 0.064 0.000 2.318 2 V HA 0.366 4.486 4.120 0.000 0.000 0.271 2 V C -0.129 176.041 176.094 0.126 0.000 1.030 2 V CA -0.541 61.842 62.300 0.138 0.000 0.844 2 V CB 0.080 31.969 31.823 0.109 0.000 1.015 2 V HN 0.585 nan 8.190 nan 0.000 0.460 3 F N 2.876 122.866 119.950 0.067 0.000 2.496 3 F HA 0.466 4.993 4.527 0.000 0.000 0.344 3 F C 1.368 177.113 175.800 -0.092 0.000 1.155 3 F CA 0.907 58.889 58.000 -0.029 0.000 1.302 3 F CB 0.737 39.682 39.000 -0.091 0.000 1.159 3 F HN 0.530 nan 8.300 nan 0.000 0.595 4 G N 2.400 111.207 108.800 0.011 0.000 2.476 4 G HA2 0.228 4.188 3.960 0.000 0.000 0.286 4 G HA3 0.228 4.188 3.960 0.000 0.000 0.286 4 G C 0.712 175.438 174.900 -0.289 0.000 1.177 4 G CA -0.609 44.452 45.100 -0.065 0.000 0.870 4 G HN 0.785 nan 8.290 nan 0.000 0.528 5 R N -0.030 120.258 120.500 -0.354 0.000 2.082 5 R HA -0.123 4.217 4.340 0.000 0.000 0.234 5 R C 2.334 178.506 176.300 -0.213 0.000 1.136 5 R CA 2.189 57.997 56.100 -0.486 0.000 0.935 5 R CB -0.699 29.592 30.300 -0.016 0.000 0.842 5 R HN 0.525 nan 8.270 nan 0.000 0.430 6 c N 0.717 119.274 118.600 -0.071 0.000 2.440 6 c HA -0.026 4.544 4.570 0.000 0.000 0.278 6 c C 2.570 176.656 174.090 -0.006 0.000 1.295 6 c CA 0.852 57.170 56.329 -0.018 0.000 1.738 6 c CB -0.755 41.756 42.510 0.002 0.000 1.987 6 c HN 0.677 nan 8.230 nan 0.000 0.492 7 E N 0.614 120.818 120.200 0.005 0.000 2.118 7 E HA -0.253 4.097 4.350 0.000 0.000 0.195 7 E C 2.019 178.744 176.600 0.209 0.000 0.992 7 E CA 1.197 57.650 56.400 0.089 0.000 0.804 7 E CB -0.181 29.551 29.700 0.054 0.000 0.741 7 E HN 0.525 nan 8.360 nan 0.000 0.458 8 L N 0.720 122.008 121.223 0.108 0.000 2.072 8 L HA 0.023 4.363 4.340 0.000 0.000 0.205 8 L C 2.289 179.073 176.870 -0.144 0.000 1.079 8 L CA 2.029 56.782 54.840 -0.145 0.000 0.752 8 L CB -0.678 41.136 42.059 -0.408 0.000 0.906 8 L HN 0.175 nan 8.230 nan 0.000 0.436 9 A N -0.385 122.388 122.820 -0.078 0.000 1.933 9 A HA -0.107 4.213 4.320 0.000 0.000 0.218 9 A C 2.432 180.014 177.584 -0.004 0.000 1.175 9 A CA 1.778 53.803 52.037 -0.020 0.000 0.628 9 A CB -1.093 17.924 19.000 0.029 0.000 0.814 9 A HN 0.570 nan 8.150 nan 0.000 0.444 10 A N -0.250 122.578 122.820 0.013 0.000 1.898 10 A HA 0.229 4.549 4.320 0.000 0.000 0.216 10 A C 2.495 180.098 177.584 0.031 0.000 1.181 10 A CA 1.879 53.932 52.037 0.027 0.000 0.620 10 A CB -0.952 18.071 19.000 0.039 0.000 0.819 10 A HN 1.002 nan 8.150 nan 0.000 0.442 11 A N -0.375 122.470 122.820 0.041 0.000 1.902 11 A HA -0.114 4.206 4.320 0.000 0.000 0.217 11 A C 2.252 179.857 177.584 0.036 0.000 1.181 11 A CA 1.794 53.866 52.037 0.059 0.000 0.623 11 A CB -0.552 18.474 19.000 0.043 0.000 0.818 11 A HN 0.521 nan 8.150 nan 0.000 0.443 12 M N -0.871 118.674 119.600 -0.092 0.000 2.229 12 M HA -0.121 4.359 4.480 0.000 0.000 0.264 12 M C 2.223 178.468 176.300 -0.092 0.000 1.063 12 M CA 1.843 57.048 55.300 -0.158 0.000 1.114 12 M CB -0.274 32.206 32.600 -0.200 0.000 1.387 12 M HN 0.494 nan 8.290 nan 0.000 0.420 13 K N 0.626 121.004 120.400 -0.037 0.000 2.103 13 K HA -0.109 4.211 4.320 0.000 0.000 0.204 13 K C 1.992 178.581 176.600 -0.018 0.000 1.052 13 K CA 1.128 57.403 56.287 -0.020 0.000 0.945 13 K CB 0.089 32.593 32.500 0.006 0.000 0.722 13 K HN 0.210 nan 8.250 nan 0.000 0.443 14 R N -0.663 119.835 120.500 -0.004 0.000 2.115 14 R HA -0.104 4.236 4.340 0.000 0.000 0.230 14 R C 1.811 178.043 176.300 -0.113 0.000 1.111 14 R CA 1.481 57.552 56.100 -0.047 0.000 0.976 14 R CB -0.196 30.076 30.300 -0.047 0.000 0.870 14 R HN 0.355 nan 8.270 nan 0.000 0.445 15 H N -1.362 117.626 119.070 -0.138 0.000 2.547 15 H HA 0.099 4.655 4.556 0.000 0.000 0.272 15 H C 1.073 176.281 175.328 -0.201 0.000 0.989 15 H CA 1.123 57.062 56.048 -0.182 0.000 1.214 15 H CB 0.470 30.082 29.762 -0.250 0.000 1.389 15 H HN 0.460 nan 8.280 nan 0.000 0.577 16 G N -0.066 108.689 108.800 -0.076 0.000 2.130 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 16 G C 0.922 175.753 174.900 -0.115 0.000 0.999 16 G CA 0.318 45.379 45.100 -0.066 0.000 0.686 16 G HN 0.384 nan 8.290 nan 0.000 0.515 17 L N -0.096 120.963 121.223 -0.273 0.000 2.376 17 L HA 0.118 4.458 4.340 0.000 0.000 0.219 17 L C 1.334 178.123 176.870 -0.136 0.000 1.133 17 L CA 0.547 55.065 54.840 -0.536 0.000 0.816 17 L CB -0.083 41.334 42.059 -1.070 0.000 0.933 17 L HN 0.265 nan 8.230 nan 0.000 0.449 18 D N 0.846 121.257 120.400 0.019 0.000 2.382 18 D HA -0.038 4.602 4.640 0.000 0.000 0.259 18 D C 0.761 177.178 176.300 0.195 0.000 1.224 18 D CA 0.438 54.533 54.000 0.159 0.000 0.894 18 D CB 0.205 41.069 40.800 0.107 0.000 1.127 18 D HN 0.103 nan 8.370 nan 0.000 0.487 19 N N 2.673 121.544 118.700 0.284 0.000 2.878 19 N HA -0.294 4.447 4.740 0.000 0.000 0.247 19 N C -1.060 174.588 175.510 0.229 0.000 1.021 19 N CA 0.383 53.562 53.050 0.217 0.000 0.873 19 N CB -1.973 36.585 38.487 0.118 0.000 1.128 19 N HN 0.454 nan 8.380 nan 0.000 0.571 20 Y N 2.300 122.734 120.300 0.224 0.000 2.677 20 Y HA 0.178 4.728 4.550 0.000 0.000 0.335 20 Y C 0.890 176.980 175.900 0.317 0.000 1.162 20 Y CA 0.457 58.665 58.100 0.180 0.000 1.483 20 Y CB 0.280 38.753 38.460 0.023 0.000 1.209 20 Y HN 0.147 nan 8.280 nan 0.000 0.528 21 R N 3.870 124.186 120.500 -0.307 0.000 3.758 21 R HA -0.209 4.131 4.340 0.000 0.000 0.299 21 R C 1.019 177.259 176.300 -0.099 0.000 1.182 21 R CA 0.981 56.979 56.100 -0.170 0.000 0.809 21 R CB -2.226 28.051 30.300 -0.037 0.000 1.249 21 R HN 1.451 nan 8.270 nan 0.000 0.497 22 G N -1.567 107.190 108.800 -0.073 0.000 2.157 22 G HA2 -0.369 3.591 3.960 0.000 0.000 0.248 22 G HA3 -0.369 3.591 3.960 0.000 0.000 0.248 22 G C -0.287 174.491 174.900 -0.203 0.000 0.979 22 G CA 0.427 45.431 45.100 -0.159 0.000 0.650 22 G HN 0.340 nan 8.290 nan 0.000 0.529 23 Y N 2.404 122.797 120.300 0.155 0.000 2.385 23 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 23 Y C 1.217 177.289 175.900 0.287 0.000 0.965 23 Y CA -0.449 57.730 58.100 0.132 0.000 1.180 23 Y CB 1.161 39.581 38.460 -0.067 0.000 1.139 23 Y HN 0.383 nan 8.280 nan 0.000 0.502 24 S N 2.603 118.492 115.700 0.316 0.000 2.573 24 S HA -0.033 4.437 4.470 0.000 0.000 0.277 24 S C 1.263 176.097 174.600 0.390 0.000 1.346 24 S CA -0.747 57.629 58.200 0.292 0.000 1.034 24 S CB 0.740 64.061 63.200 0.201 0.000 0.879 24 S HN 0.770 nan 8.310 nan 0.000 0.528 25 L N 3.253 124.694 121.223 0.363 0.000 2.051 25 L HA -0.024 4.316 4.340 0.000 0.000 0.214 25 L C 2.433 179.524 176.870 0.368 0.000 1.076 25 L CA 2.576 57.654 54.840 0.396 0.000 0.758 25 L CB -1.570 40.621 42.059 0.219 0.000 0.890 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -0.929 108.042 108.800 0.283 0.000 2.462 26 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 26 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 26 G C 1.470 176.508 174.900 0.231 0.000 1.121 26 G CA 0.890 46.166 45.100 0.292 0.000 0.758 26 G HN 0.533 nan 8.290 nan 0.000 0.559 27 N N 0.228 119.021 118.700 0.156 0.000 2.166 27 N HA -0.115 4.625 4.740 0.000 0.000 0.186 27 N C 1.957 177.348 175.510 -0.198 0.000 1.019 27 N CA 1.343 54.410 53.050 0.028 0.000 0.856 27 N CB -0.271 38.123 38.487 -0.155 0.000 0.993 27 N HN 0.618 nan 8.380 nan 0.000 0.426 28 W N 0.983 122.241 121.300 -0.069 0.000 2.418 28 W HA 0.041 4.701 4.660 0.000 0.000 0.292 28 W C 2.304 178.718 176.519 -0.174 0.000 1.213 28 W CA -0.125 57.090 57.345 -0.216 0.000 1.283 28 W CB -0.819 28.512 29.460 -0.214 0.000 1.119 28 W HN -0.212 nan 8.180 nan 0.000 0.542 29 V N -0.307 119.688 119.914 0.135 0.000 2.427 29 V HA -0.299 3.821 4.120 0.000 0.000 0.248 29 V C 2.196 178.241 176.094 -0.081 0.000 1.051 29 V CA 1.689 64.039 62.300 0.083 0.000 1.048 29 V CB -1.075 30.848 31.823 0.167 0.000 0.666 29 V HN 0.424 nan 8.190 nan 0.000 0.456 30 c N 0.487 118.940 118.600 -0.244 0.000 2.432 30 c HA -0.084 4.486 4.570 0.000 0.000 0.277 30 c C 3.108 177.018 174.090 -0.300 0.000 1.249 30 c CA 0.926 56.889 56.329 -0.609 0.000 1.725 30 c CB -1.149 41.119 42.510 -0.404 0.000 2.028 30 c HN 0.576 nan 8.230 nan 0.000 0.477 31 A N 0.291 123.035 122.820 -0.127 0.000 1.933 31 A HA 0.072 4.392 4.320 0.000 0.000 0.218 31 A C 2.445 179.930 177.584 -0.164 0.000 1.175 31 A CA 2.295 54.269 52.037 -0.106 0.000 0.628 31 A CB -1.096 17.704 19.000 -0.333 0.000 0.814 31 A HN 0.838 nan 8.150 nan 0.000 0.444 32 A N 0.072 122.788 122.820 -0.174 0.000 1.898 32 A HA -0.124 4.196 4.320 0.000 0.000 0.216 32 A C 2.054 179.460 177.584 -0.296 0.000 1.181 32 A CA 2.323 54.290 52.037 -0.117 0.000 0.620 32 A CB -0.429 18.593 19.000 0.037 0.000 0.819 32 A HN 0.504 nan 8.150 nan 0.000 0.442 33 K N -0.504 119.561 120.400 -0.558 0.000 2.032 33 K HA -0.136 4.184 4.320 0.000 0.000 0.209 33 K C 1.253 177.260 176.600 -0.989 0.000 1.048 33 K CA 2.079 57.605 56.287 -1.269 0.000 0.927 33 K CB -0.658 30.917 32.500 -1.541 0.000 0.712 33 K HN 0.369 nan 8.250 nan 0.000 0.441 34 F N 0.796 120.505 119.950 -0.401 0.000 2.664 34 F HA 0.167 4.694 4.527 0.000 0.000 0.296 34 F C 2.116 177.829 175.800 -0.145 0.000 1.125 34 F CA 0.423 58.278 58.000 -0.243 0.000 1.444 34 F CB 0.079 38.957 39.000 -0.203 0.000 1.114 34 F HN 0.065 nan 8.300 nan 0.000 0.576 35 E N -0.183 120.015 120.200 -0.004 0.000 2.060 35 E HA -0.065 4.285 4.350 0.000 0.000 0.189 35 E C 2.092 178.686 176.600 -0.009 0.000 0.974 35 E CA 1.658 58.083 56.400 0.042 0.000 0.808 35 E CB -0.269 29.479 29.700 0.080 0.000 0.768 35 E HN 0.369 nan 8.360 nan 0.000 0.453 36 S N -0.906 114.745 115.700 -0.082 0.000 2.687 36 S HA 0.099 4.569 4.470 0.000 0.000 0.247 36 S C 0.508 175.018 174.600 -0.149 0.000 1.050 36 S CA 0.323 58.480 58.200 -0.071 0.000 1.063 36 S CB 0.323 63.518 63.200 -0.009 0.000 1.039 36 S HN 0.109 nan 8.310 nan 0.000 0.580 37 N N 0.861 119.348 118.700 -0.355 0.000 2.776 37 N HA -0.209 4.531 4.740 0.000 0.000 0.249 37 N C -0.401 174.870 175.510 -0.397 0.000 1.111 37 N CA 0.890 53.619 53.050 -0.536 0.000 0.711 37 N CB -2.355 35.969 38.487 -0.271 0.000 1.065 37 N HN 0.529 nan 8.380 nan 0.000 0.556 38 F N -4.027 115.890 119.950 -0.055 0.000 2.914 38 F HA -0.270 4.257 4.527 -0.000 0.000 0.304 38 F C 0.819 176.664 175.800 0.074 0.000 0.712 38 F CA 0.706 58.714 58.000 0.012 0.000 1.211 38 F CB -2.156 36.879 39.000 0.058 0.000 1.515 38 F HN 0.435 nan 8.300 nan 0.000 0.350 39 N N 1.314 120.114 118.700 0.166 0.000 2.406 39 N HA 0.240 4.980 4.740 0.000 0.000 0.251 39 N C 1.223 176.811 175.510 0.129 0.000 1.069 39 N CA 0.763 53.895 53.050 0.136 0.000 0.947 39 N CB 1.105 39.634 38.487 0.071 0.000 1.111 39 N HN 0.264 nan 8.380 nan 0.000 0.497 40 T N 0.876 115.528 114.554 0.162 0.000 3.007 40 T HA -0.107 4.243 4.350 0.000 0.000 0.270 40 T C 0.964 175.732 174.700 0.114 0.000 1.107 40 T CA 1.178 63.364 62.100 0.143 0.000 1.118 40 T CB -0.052 68.924 68.868 0.180 0.000 0.889 40 T HN 0.578 nan 8.240 nan 0.000 0.506 41 Q N 0.594 120.454 119.800 0.099 0.000 2.220 41 Q HA 0.532 4.872 4.340 0.000 0.000 0.205 41 Q C 0.597 176.640 176.000 0.072 0.000 0.865 41 Q CA -0.422 55.435 55.803 0.089 0.000 0.960 41 Q CB 0.478 29.260 28.738 0.074 0.000 1.097 41 Q HN 0.669 nan 8.270 nan 0.000 0.493 42 A N 1.479 124.336 122.820 0.061 0.000 2.462 42 A HA 0.345 4.665 4.320 0.000 0.000 0.243 42 A C 0.364 177.946 177.584 -0.003 0.000 1.076 42 A CA 0.306 52.359 52.037 0.027 0.000 0.773 42 A CB 0.184 19.197 19.000 0.022 0.000 1.010 42 A HN 0.227 nan 8.150 nan 0.000 0.493 43 T N 0.203 114.721 114.554 -0.059 0.000 2.916 43 T HA 0.683 5.033 4.350 0.000 0.000 0.305 43 T C -1.114 173.493 174.700 -0.154 0.000 1.119 43 T CA -1.062 60.924 62.100 -0.189 0.000 1.008 43 T CB 1.538 70.260 68.868 -0.243 0.000 1.129 43 T HN 0.570 nan 8.240 nan 0.000 0.480 44 N N 1.508 120.091 118.700 -0.195 0.000 2.425 44 N HA 0.323 5.063 4.740 0.000 0.000 0.289 44 N C -1.002 174.439 175.510 -0.115 0.000 1.074 44 N CA -0.698 52.285 53.050 -0.111 0.000 0.905 44 N CB 2.885 41.340 38.487 -0.054 0.000 1.586 44 N HN 0.557 nan 8.380 nan 0.000 0.490 45 R N 1.355 121.807 120.500 -0.079 0.000 2.441 45 R HA 0.398 4.738 4.340 0.000 0.000 0.284 45 R C -0.077 176.208 176.300 -0.024 0.000 1.070 45 R CA -0.415 55.652 56.100 -0.054 0.000 1.047 45 R CB 0.827 31.104 30.300 -0.038 0.000 1.016 45 R HN 0.470 nan 8.270 nan 0.000 0.477 46 N N -0.078 118.616 118.700 -0.010 0.000 2.402 46 N HA 0.099 4.839 4.740 0.000 0.000 0.294 46 N C 0.878 176.393 175.510 0.008 0.000 1.203 46 N CA -0.350 52.705 53.050 0.008 0.000 0.838 46 N CB 1.612 40.114 38.487 0.026 0.000 1.306 46 N HN 0.549 nan 8.380 nan 0.000 0.510 47 T N -2.866 111.697 114.554 0.014 0.000 2.977 47 T HA -0.166 4.184 4.350 0.000 0.000 0.271 47 T C 0.769 175.474 174.700 0.010 0.000 1.105 47 T CA 1.103 63.209 62.100 0.011 0.000 1.116 47 T CB -0.257 68.620 68.868 0.015 0.000 0.878 47 T HN 0.605 nan 8.240 nan 0.000 0.509 48 D N 0.587 120.995 120.400 0.013 0.000 2.328 48 D HA 0.228 4.868 4.640 0.000 0.000 0.221 48 D C 1.586 177.874 176.300 -0.019 0.000 1.072 48 D CA 0.459 54.461 54.000 0.002 0.000 0.850 48 D CB -0.572 40.237 40.800 0.014 0.000 0.922 48 D HN 0.576 nan 8.370 nan 0.000 0.516 49 G N 0.271 109.064 108.800 -0.013 0.000 2.175 49 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 49 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 49 G C 0.397 175.288 174.900 -0.015 0.000 0.982 49 G CA 0.419 45.509 45.100 -0.018 0.000 0.641 49 G HN 0.802 nan 8.290 nan 0.000 0.527 50 S N -0.787 114.907 115.700 -0.010 0.000 2.730 50 S HA 0.865 5.335 4.470 0.000 0.000 0.284 50 S C -0.130 174.482 174.600 0.020 0.000 1.153 50 S CA 0.452 58.659 58.200 0.011 0.000 0.995 50 S CB 2.441 65.644 63.200 0.005 0.000 1.058 50 S HN 0.698 nan 8.310 nan 0.000 0.552 51 T N 1.199 115.783 114.554 0.049 0.000 2.912 51 T HA 0.485 4.835 4.350 0.000 0.000 0.299 51 T C -1.842 172.794 174.700 -0.107 0.000 1.052 51 T CA -0.698 61.341 62.100 -0.102 0.000 0.996 51 T CB 1.499 70.210 68.868 -0.261 0.000 1.070 51 T HN 0.624 nan 8.240 nan 0.000 0.465 52 D N 1.584 121.866 120.400 -0.196 0.000 2.198 52 D HA 0.445 5.085 4.640 0.000 0.000 0.245 52 D C -0.919 175.259 176.300 -0.204 0.000 1.079 52 D CA 0.015 53.991 54.000 -0.040 0.000 0.854 52 D CB 0.977 41.795 40.800 0.030 0.000 1.148 52 D HN 0.389 nan 8.370 nan 0.000 0.456 53 Y N 0.312 120.669 120.300 0.094 0.000 2.446 53 Y HA 0.547 5.097 4.550 0.000 0.000 0.345 53 Y C 1.113 177.062 175.900 0.082 0.000 0.984 53 Y CA -0.514 57.633 58.100 0.079 0.000 1.058 53 Y CB 2.175 40.678 38.460 0.071 0.000 1.220 53 Y HN 0.628 nan 8.280 nan 0.000 0.455 54 G N 1.541 110.472 108.800 0.219 0.000 2.728 54 G HA2 -0.268 3.692 3.960 0.000 0.000 0.294 54 G HA3 -0.268 3.692 3.960 0.000 0.000 0.294 54 G C 0.418 175.381 174.900 0.105 0.000 1.342 54 G CA -0.195 44.995 45.100 0.150 0.000 0.866 54 G HN 0.866 nan 8.290 nan 0.000 0.534 55 I N -0.316 120.299 120.570 0.076 0.000 2.454 55 I HA 0.038 4.208 4.170 0.000 0.000 0.254 55 I C 1.956 178.092 176.117 0.033 0.000 1.156 55 I CA 1.372 62.701 61.300 0.049 0.000 1.433 55 I CB -0.129 37.874 38.000 0.006 0.000 1.082 55 I HN 0.383 nan 8.210 nan 0.000 0.432 56 L N 0.403 121.664 121.223 0.063 0.000 2.857 56 L HA 0.192 4.532 4.340 0.000 0.000 0.249 56 L C 0.042 177.078 176.870 0.277 0.000 1.172 56 L CA -0.170 54.731 54.840 0.103 0.000 0.980 56 L CB 0.140 42.245 42.059 0.077 0.000 1.299 56 L HN 0.189 nan 8.230 nan 0.000 0.535 57 Q N 1.661 121.583 119.800 0.203 0.000 2.437 57 Q HA -0.197 4.143 4.340 0.000 0.000 0.354 57 Q C -0.214 175.939 176.000 0.255 0.000 1.402 57 Q CA 0.823 56.751 55.803 0.207 0.000 1.020 57 Q CB -1.243 27.602 28.738 0.178 0.000 1.220 57 Q HN 0.319 nan 8.270 nan 0.000 0.368 58 I N 1.068 121.799 120.570 0.267 0.000 2.533 58 I HA 0.054 4.224 4.170 0.000 0.000 0.284 58 I C 1.355 177.675 176.117 0.338 0.000 1.109 58 I CA -0.039 61.417 61.300 0.261 0.000 1.412 58 I CB 0.265 38.400 38.000 0.225 0.000 1.396 58 I HN 0.237 nan 8.210 nan 0.000 0.543 59 N N 4.038 122.961 118.700 0.372 0.000 2.513 59 N HA -0.037 4.703 4.740 0.000 0.000 0.268 59 N C 1.012 176.718 175.510 0.326 0.000 1.180 59 N CA 0.122 53.387 53.050 0.358 0.000 0.948 59 N CB 1.077 39.798 38.487 0.392 0.000 1.083 59 N HN 0.667 nan 8.380 nan 0.000 0.455 60 S N 3.236 119.089 115.700 0.255 0.000 2.562 60 S HA -0.016 4.454 4.470 0.000 0.000 0.221 60 S C 1.607 176.186 174.600 -0.035 0.000 0.975 60 S CA 0.132 58.426 58.200 0.157 0.000 0.918 60 S CB 0.161 63.523 63.200 0.270 0.000 0.772 60 S HN 0.711 nan 8.310 nan 0.000 0.531 61 R N -0.361 120.046 120.500 -0.154 0.000 2.105 61 R HA 0.159 4.499 4.340 0.000 0.000 0.214 61 R C 1.379 177.223 176.300 -0.760 0.000 1.091 61 R CA 0.873 56.673 56.100 -0.500 0.000 1.007 61 R CB -0.132 29.750 30.300 -0.696 0.000 0.912 61 R HN 0.551 nan 8.270 nan 0.000 0.450 62 W N -1.361 119.782 121.300 -0.260 0.000 2.640 62 W HA 0.159 4.819 4.660 0.000 0.000 0.271 62 W C 1.304 177.327 176.519 -0.827 0.000 1.218 62 W CA -0.276 56.679 57.345 -0.650 0.000 1.382 62 W CB -0.107 28.778 29.460 -0.957 0.000 1.067 62 W HN 0.075 nan 8.180 nan 0.000 0.590 63 W N -0.791 120.611 121.300 0.171 0.000 2.798 63 W HA 0.211 4.871 4.660 0.000 0.000 0.260 63 W C 0.879 177.425 176.519 0.044 0.000 1.165 63 W CA 0.025 57.431 57.345 0.102 0.000 1.501 63 W CB -0.596 28.919 29.460 0.092 0.000 1.023 63 W HN -0.336 nan 8.180 nan 0.000 0.615 64 c N 0.070 118.793 118.600 0.206 0.000 2.719 64 c HA 0.721 5.291 4.570 0.000 0.000 0.327 64 c C -0.382 173.702 174.090 -0.010 0.000 1.238 64 c CA -1.220 55.155 56.329 0.077 0.000 1.727 64 c CB 0.947 43.477 42.510 0.033 0.000 2.256 64 c HN 0.218 nan 8.230 nan 0.000 0.489 65 N N 0.867 119.535 118.700 -0.053 0.000 2.424 65 N HA 0.426 5.166 4.740 0.000 0.000 0.271 65 N C -0.046 175.396 175.510 -0.113 0.000 0.985 65 N CA -0.135 52.873 53.050 -0.070 0.000 0.921 65 N CB 1.009 39.464 38.487 -0.054 0.000 1.149 65 N HN 0.849 nan 8.380 nan 0.000 0.492 66 D N 2.318 122.663 120.400 -0.092 0.000 2.440 66 D HA 0.180 4.820 4.640 0.000 0.000 0.216 66 D C 1.000 177.282 176.300 -0.030 0.000 1.150 66 D CA 0.037 53.978 54.000 -0.097 0.000 0.832 66 D CB -0.476 40.299 40.800 -0.042 0.000 0.992 66 D HN 0.710 nan 8.370 nan 0.000 0.502 67 G N 2.272 111.052 108.800 -0.034 0.000 2.180 67 G HA2 -0.394 3.566 3.960 0.000 0.000 0.263 67 G HA3 -0.394 3.566 3.960 0.000 0.000 0.263 67 G C 0.883 175.776 174.900 -0.012 0.000 0.989 67 G CA 0.788 45.874 45.100 -0.024 0.000 0.692 67 G HN 0.664 nan 8.290 nan 0.000 0.526 68 R N -1.575 118.924 120.500 -0.002 0.000 2.527 68 R HA 0.297 4.637 4.340 0.000 0.000 0.402 68 R C -0.271 176.026 176.300 -0.005 0.000 0.933 68 R CA 0.238 56.340 56.100 0.003 0.000 1.171 68 R CB 0.141 30.456 30.300 0.024 0.000 1.612 68 R HN 0.182 nan 8.270 nan 0.000 0.546 69 T N 4.319 118.860 114.554 -0.021 0.000 2.771 69 T HA 0.392 4.742 4.350 0.000 0.000 0.281 69 T C -2.484 172.167 174.700 -0.082 0.000 0.982 69 T CA -1.413 60.659 62.100 -0.046 0.000 0.978 69 T CB 1.941 70.779 68.868 -0.049 0.000 0.930 69 T HN 0.106 nan 8.240 nan 0.000 0.447 70 P HA 0.253 nan 4.420 nan 0.000 0.271 70 P C 0.667 177.877 177.300 -0.151 0.000 1.216 70 P CA 0.021 63.063 63.100 -0.097 0.000 0.776 70 P CB 0.511 32.166 31.700 -0.075 0.000 0.881 71 G N 1.513 110.224 108.800 -0.148 0.000 2.314 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.292 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.292 71 G C 0.274 174.999 174.900 -0.292 0.000 1.059 71 G CA 0.288 45.269 45.100 -0.199 0.000 0.982 71 G HN 0.781 nan 8.290 nan 0.000 0.505 72 S N -1.318 114.244 115.700 -0.231 0.000 2.528 72 S HA 0.528 4.998 4.470 0.000 0.000 0.277 72 S C 1.600 176.057 174.600 -0.238 0.000 1.297 72 S CA -0.194 57.853 58.200 -0.255 0.000 1.052 72 S CB 0.721 63.825 63.200 -0.160 0.000 0.917 72 S HN 0.444 nan 8.310 nan 0.000 0.492 73 R N 3.002 123.323 120.500 -0.298 0.000 2.237 73 R HA 0.273 4.613 4.340 0.000 0.000 0.195 73 R C 0.752 176.976 176.300 -0.126 0.000 0.956 73 R CA 0.378 56.357 56.100 -0.203 0.000 1.029 73 R CB -0.491 29.688 30.300 -0.203 0.000 0.972 73 R HN 0.922 nan 8.270 nan 0.000 0.493 74 N N 1.085 119.712 118.700 -0.120 0.000 2.699 74 N HA -0.212 4.528 4.740 0.000 0.000 0.256 74 N C 0.065 175.583 175.510 0.014 0.000 0.993 74 N CA -0.198 52.831 53.050 -0.035 0.000 0.759 74 N CB -0.454 38.015 38.487 -0.030 0.000 0.906 74 N HN 0.247 nan 8.380 nan 0.000 0.541 75 L N -1.151 120.072 121.223 -0.001 0.000 2.362 75 L HA -0.146 4.194 4.340 0.000 0.000 0.219 75 L C 1.979 179.005 176.870 0.260 0.000 1.134 75 L CA 0.821 55.711 54.840 0.084 0.000 0.807 75 L CB -0.100 41.903 42.059 -0.092 0.000 0.927 75 L HN 0.532 nan 8.230 nan 0.000 0.447 76 c N -0.433 118.354 118.600 0.312 0.000 2.791 76 c HA 0.141 4.711 4.570 0.000 0.000 0.270 76 c C 1.373 175.544 174.090 0.135 0.000 1.257 76 c CA -0.501 55.978 56.329 0.250 0.000 1.699 76 c CB -1.726 40.941 42.510 0.261 0.000 1.904 76 c HN 0.718 nan 8.230 nan 0.000 0.603 77 N N 0.509 119.270 118.700 0.103 0.000 2.705 77 N HA -0.238 4.502 4.740 0.000 0.000 0.255 77 N C -0.929 174.606 175.510 0.042 0.000 1.008 77 N CA 0.585 53.668 53.050 0.055 0.000 0.742 77 N CB -0.918 37.598 38.487 0.048 0.000 0.906 77 N HN 0.567 nan 8.380 nan 0.000 0.541 78 I N -0.089 120.505 120.570 0.041 0.000 2.802 78 I HA 0.598 4.768 4.170 0.000 0.000 0.298 78 I C -2.495 173.615 176.117 -0.012 0.000 1.176 78 I CA -2.255 59.057 61.300 0.019 0.000 1.025 78 I CB 2.030 40.049 38.000 0.032 0.000 1.243 78 I HN -0.054 nan 8.210 nan 0.000 0.424 79 P HA 0.156 nan 4.420 nan 0.000 0.280 79 P C 0.579 177.801 177.300 -0.129 0.000 1.244 79 P CA -0.048 63.006 63.100 -0.076 0.000 0.784 79 P CB 0.976 32.639 31.700 -0.060 0.000 0.913 80 c N 2.057 120.508 118.600 -0.248 0.000 2.403 80 c HA -0.142 4.428 4.570 0.000 0.000 0.279 80 c C 2.942 176.808 174.090 -0.374 0.000 1.269 80 c CA 1.843 57.892 56.329 -0.467 0.000 1.774 80 c CB -1.936 39.883 42.510 -1.153 0.000 1.993 80 c HN 0.706 nan 8.230 nan 0.000 0.496 81 S N 1.785 117.338 115.700 -0.246 0.000 2.419 81 S HA -0.081 4.389 4.470 0.000 0.000 0.233 81 S C 1.836 176.408 174.600 -0.047 0.000 1.016 81 S CA 1.290 59.425 58.200 -0.108 0.000 0.974 81 S CB -0.465 62.698 63.200 -0.062 0.000 0.786 81 S HN 0.661 nan 8.310 nan 0.000 0.492 82 A N 1.104 123.894 122.820 -0.051 0.000 2.168 82 A HA 0.370 4.690 4.320 0.000 0.000 0.215 82 A C 1.846 179.430 177.584 0.002 0.000 1.152 82 A CA 0.491 52.518 52.037 -0.016 0.000 0.716 82 A CB -0.570 18.421 19.000 -0.014 0.000 0.794 82 A HN 0.582 nan 8.150 nan 0.000 0.465 83 L N -0.658 120.565 121.223 -0.000 0.000 2.629 83 L HA 0.237 4.577 4.340 0.000 0.000 0.230 83 L C 0.520 177.435 176.870 0.074 0.000 1.151 83 L CA 0.042 54.906 54.840 0.038 0.000 0.924 83 L CB 0.047 42.142 42.059 0.060 0.000 1.137 83 L HN 0.306 nan 8.230 nan 0.000 0.457 84 L N -1.158 120.106 121.223 0.069 0.000 3.017 84 L HA 0.221 4.561 4.340 0.000 0.000 0.255 84 L C 0.883 177.799 176.870 0.077 0.000 1.247 84 L CA -0.042 54.853 54.840 0.092 0.000 1.038 84 L CB 0.594 42.718 42.059 0.108 0.000 1.380 84 L HN 0.079 nan 8.230 nan 0.000 0.548 85 S N -0.404 115.337 115.700 0.067 0.000 2.632 85 S HA 0.128 4.598 4.470 0.000 0.000 0.271 85 S C 1.428 176.087 174.600 0.099 0.000 1.260 85 S CA -0.054 58.187 58.200 0.068 0.000 1.010 85 S CB 1.370 64.602 63.200 0.054 0.000 0.965 85 S HN 0.381 nan 8.310 nan 0.000 0.534 86 S N 1.302 117.062 115.700 0.100 0.000 2.555 86 S HA 0.016 4.486 4.470 0.000 0.000 0.230 86 S C 0.149 174.889 174.600 0.233 0.000 0.978 86 S CA 0.274 58.561 58.200 0.145 0.000 0.934 86 S CB -0.442 62.793 63.200 0.057 0.000 0.766 86 S HN 0.768 nan 8.310 nan 0.000 0.533 87 D N 1.676 122.171 120.400 0.158 0.000 2.280 87 D HA 0.225 4.865 4.640 0.000 0.000 0.236 87 D C 1.052 177.399 176.300 0.078 0.000 1.082 87 D CA -0.940 53.152 54.000 0.152 0.000 0.834 87 D CB 0.856 41.717 40.800 0.102 0.000 1.100 87 D HN 0.125 nan 8.370 nan 0.000 0.486 88 I N 2.019 122.587 120.570 -0.002 0.000 3.646 88 I HA 0.006 4.176 4.170 0.000 0.000 0.301 88 I C 0.952 176.938 176.117 -0.218 0.000 1.276 88 I CA 0.282 61.488 61.300 -0.156 0.000 1.254 88 I CB -1.573 36.216 38.000 -0.351 0.000 1.020 88 I HN 0.236 nan 8.210 nan 0.000 0.473 89 T N 2.732 117.225 114.554 -0.102 0.000 2.597 89 T HA -0.219 4.131 4.350 0.000 0.000 0.267 89 T C 2.153 176.813 174.700 -0.067 0.000 1.053 89 T CA 2.758 64.838 62.100 -0.034 0.000 1.165 89 T CB -0.436 68.507 68.868 0.126 0.000 0.863 89 T HN 0.628 nan 8.240 nan 0.000 0.427 90 A N 0.972 123.776 122.820 -0.028 0.000 1.948 90 A HA -0.156 4.164 4.320 0.000 0.000 0.220 90 A C 2.621 180.182 177.584 -0.039 0.000 1.177 90 A CA 2.265 54.290 52.037 -0.019 0.000 0.636 90 A CB -0.889 18.112 19.000 0.001 0.000 0.815 90 A HN 0.453 nan 8.150 nan 0.000 0.449 91 S N -0.866 114.795 115.700 -0.065 0.000 2.357 91 S HA -0.078 4.392 4.470 0.000 0.000 0.221 91 S C 1.918 176.444 174.600 -0.123 0.000 1.031 91 S CA 1.199 59.362 58.200 -0.062 0.000 0.982 91 S CB -0.368 62.795 63.200 -0.061 0.000 0.853 91 S HN 0.348 nan 8.310 nan 0.000 0.458 92 V N 2.777 122.547 119.914 -0.240 0.000 2.332 92 V HA -0.238 3.882 4.120 0.000 0.000 0.248 92 V C 1.862 177.795 176.094 -0.267 0.000 1.055 92 V CA 1.806 63.897 62.300 -0.349 0.000 1.038 92 V CB -0.944 30.525 31.823 -0.589 0.000 0.651 92 V HN 0.504 nan 8.190 nan 0.000 0.450 93 N N -1.039 117.560 118.700 -0.170 0.000 2.188 93 N HA -0.203 4.537 4.740 0.000 0.000 0.184 93 N C 1.905 177.368 175.510 -0.078 0.000 1.018 93 N CA 1.486 54.469 53.050 -0.111 0.000 0.858 93 N CB -0.254 38.205 38.487 -0.047 0.000 0.989 93 N HN 0.536 nan 8.380 nan 0.000 0.426 94 c N 0.763 119.329 118.600 -0.057 0.000 2.457 94 c HA 0.167 4.737 4.570 0.000 0.000 0.278 94 c C 2.835 176.863 174.090 -0.102 0.000 1.309 94 c CA 0.743 57.045 56.329 -0.045 0.000 1.735 94 c CB -1.113 41.395 42.510 -0.004 0.000 1.992 94 c HN 0.451 nan 8.230 nan 0.000 0.493 95 A N 0.559 123.352 122.820 -0.044 0.000 1.902 95 A HA -0.162 4.158 4.320 0.000 0.000 0.217 95 A C 2.233 179.868 177.584 0.086 0.000 1.181 95 A CA 1.760 53.864 52.037 0.112 0.000 0.623 95 A CB -0.584 18.481 19.000 0.109 0.000 0.818 95 A HN 0.749 nan 8.150 nan 0.000 0.443 96 K N -0.391 119.948 120.400 -0.101 0.000 2.057 96 K HA -0.179 4.141 4.320 0.000 0.000 0.207 96 K C 2.203 178.880 176.600 0.128 0.000 1.049 96 K CA 1.678 57.911 56.287 -0.091 0.000 0.931 96 K CB -0.150 32.115 32.500 -0.392 0.000 0.714 96 K HN 0.540 nan 8.250 nan 0.000 0.440 97 K N 1.360 121.776 120.400 0.027 0.000 2.057 97 K HA -0.094 4.226 4.320 0.000 0.000 0.206 97 K C 2.017 178.601 176.600 -0.027 0.000 1.050 97 K CA 0.982 57.296 56.287 0.046 0.000 0.935 97 K CB -0.018 32.513 32.500 0.051 0.000 0.715 97 K HN 0.030 nan 8.250 nan 0.000 0.439 98 I N 0.553 120.967 120.570 -0.260 0.000 2.163 98 I HA -0.260 3.910 4.170 0.000 0.000 0.243 98 I C 2.350 178.396 176.117 -0.118 0.000 1.085 98 I CA 1.117 62.102 61.300 -0.526 0.000 1.347 98 I CB -0.217 37.214 38.000 -0.948 0.000 1.044 98 I HN 0.114 nan 8.210 nan 0.000 0.408 99 V N -1.067 118.908 119.914 0.102 0.000 2.591 99 V HA -0.192 3.928 4.120 0.000 0.000 0.249 99 V C 2.439 178.655 176.094 0.204 0.000 1.053 99 V CA 2.129 64.558 62.300 0.214 0.000 1.068 99 V CB 0.309 32.388 31.823 0.426 0.000 0.689 99 V HN 0.416 nan 8.190 nan 0.000 0.462 100 S N -0.015 115.817 115.700 0.220 0.000 2.402 100 S HA -0.137 4.333 4.470 0.000 0.000 0.229 100 S C 1.264 175.928 174.600 0.108 0.000 1.021 100 S CA 1.402 59.700 58.200 0.163 0.000 0.974 100 S CB -0.487 62.832 63.200 0.198 0.000 0.800 100 S HN 0.746 nan 8.310 nan 0.000 0.484 101 D N 0.737 121.203 120.400 0.110 0.000 2.504 101 D HA 0.288 4.928 4.640 0.000 0.000 0.243 101 D C 1.350 177.700 176.300 0.085 0.000 1.203 101 D CA 0.677 54.742 54.000 0.109 0.000 0.847 101 D CB -0.492 40.409 40.800 0.168 0.000 0.973 101 D HN 0.502 nan 8.370 nan 0.000 0.490 102 G N 1.285 110.129 108.800 0.072 0.000 2.228 102 G HA2 -0.413 3.547 3.960 0.000 0.000 0.270 102 G HA3 -0.413 3.547 3.960 0.000 0.000 0.270 102 G C 1.306 176.234 174.900 0.047 0.000 0.976 102 G CA 0.258 45.391 45.100 0.055 0.000 0.636 102 G HN 0.361 nan 8.290 nan 0.000 0.542 103 N N 1.747 120.472 118.700 0.042 0.000 2.443 103 N HA 0.080 4.820 4.740 0.000 0.000 0.184 103 N C 1.722 177.223 175.510 -0.015 0.000 1.037 103 N CA 1.584 54.633 53.050 -0.000 0.000 0.896 103 N CB -0.316 38.155 38.487 -0.026 0.000 0.959 103 N HN 1.640 nan 8.380 nan 0.000 0.442 104 G N 1.085 109.905 108.800 0.033 0.000 2.939 104 G HA2 -0.298 3.662 3.960 0.000 0.000 0.278 104 G HA3 -0.298 3.662 3.960 0.000 0.000 0.278 104 G C 0.741 175.537 174.900 -0.174 0.000 1.487 104 G CA 0.027 45.146 45.100 0.033 0.000 0.935 104 G HN 0.181 nan 8.290 nan 0.000 0.553 105 M N 0.728 119.942 119.600 -0.644 0.000 2.630 105 M HA -0.025 4.455 4.480 0.000 0.000 0.254 105 M C 2.131 178.118 176.300 -0.521 0.000 1.092 105 M CA 0.579 55.285 55.300 -0.991 0.000 1.087 105 M CB -0.379 30.686 32.600 -2.558 0.000 1.453 105 M HN 0.561 nan 8.290 nan 0.000 0.509 106 N N 1.156 119.718 118.700 -0.230 0.000 2.443 106 N HA -0.076 4.664 4.740 0.000 0.000 0.184 106 N C 1.587 177.159 175.510 0.103 0.000 1.037 106 N CA 1.079 54.222 53.050 0.156 0.000 0.896 106 N CB 0.010 38.587 38.487 0.151 0.000 0.959 106 N HN 0.349 nan 8.380 nan 0.000 0.442 107 A N -0.041 122.757 122.820 -0.038 0.000 2.067 107 A HA -0.094 4.226 4.320 0.000 0.000 0.219 107 A C 0.676 178.119 177.584 -0.236 0.000 1.158 107 A CA 0.407 52.321 52.037 -0.206 0.000 0.661 107 A CB -0.189 18.533 19.000 -0.462 0.000 0.801 107 A HN 0.272 nan 8.150 nan 0.000 0.452 108 W N -0.327 120.960 121.300 -0.023 0.000 2.316 108 W HA 0.323 4.983 4.660 -0.000 0.000 0.308 108 W C 1.148 177.730 176.519 0.104 0.000 1.106 108 W CA -0.660 56.706 57.345 0.035 0.000 1.262 108 W CB 1.306 30.770 29.460 0.007 0.000 1.233 108 W HN 0.023 nan 8.180 nan 0.000 0.447 109 V N 5.018 125.069 119.914 0.228 0.000 2.392 109 V HA -0.318 3.802 4.120 0.000 0.000 0.249 109 V C 1.981 178.167 176.094 0.152 0.000 1.059 109 V CA 3.004 65.398 62.300 0.157 0.000 1.051 109 V CB -0.379 31.504 31.823 0.099 0.000 0.658 109 V HN 0.653 nan 8.190 nan 0.000 0.455 110 A N -1.381 121.555 122.820 0.193 0.000 1.898 110 A HA -0.241 4.079 4.320 0.000 0.000 0.216 110 A C 1.941 179.579 177.584 0.090 0.000 1.181 110 A CA 1.766 53.877 52.037 0.124 0.000 0.620 110 A CB -1.054 18.047 19.000 0.168 0.000 0.819 110 A HN 0.834 nan 8.150 nan 0.000 0.442 111 W N 0.873 122.185 121.300 0.020 0.000 2.358 111 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 111 W C 2.321 178.809 176.519 -0.052 0.000 1.208 111 W CA 2.249 59.560 57.345 -0.057 0.000 1.274 111 W CB -0.090 29.317 29.460 -0.089 0.000 1.138 111 W HN 0.300 nan 8.180 nan 0.000 0.515 112 R N 0.907 121.522 120.500 0.192 0.000 2.081 112 R HA -0.166 4.174 4.340 0.000 0.000 0.235 112 R C 1.644 177.845 176.300 -0.166 0.000 1.131 112 R CA 2.293 58.406 56.100 0.022 0.000 0.960 112 R CB -1.071 29.322 30.300 0.156 0.000 0.856 112 R HN 0.102 nan 8.270 nan 0.000 0.436 113 N N -0.370 118.251 118.700 -0.131 0.000 2.422 113 N HA 0.022 4.762 4.740 0.000 0.000 0.181 113 N C 0.656 175.990 175.510 -0.294 0.000 1.080 113 N CA 0.548 53.493 53.050 -0.175 0.000 0.893 113 N CB 0.395 38.815 38.487 -0.113 0.000 0.973 113 N HN 0.174 nan 8.380 nan 0.000 0.456 114 R N -1.420 118.836 120.500 -0.407 0.000 2.513 114 R HA 0.337 4.677 4.340 0.000 0.000 0.245 114 R C 1.020 176.997 176.300 -0.537 0.000 0.908 114 R CA 0.100 55.827 56.100 -0.623 0.000 1.023 114 R CB -0.125 29.453 30.300 -1.204 0.000 1.338 114 R HN 0.163 nan 8.270 nan 0.000 0.575 115 c N 0.625 118.878 118.600 -0.578 0.000 2.478 115 c HA 0.271 4.841 4.570 0.000 0.000 0.397 115 c C 1.198 174.817 174.090 -0.785 0.000 1.360 115 c CA -0.546 55.414 56.329 -0.615 0.000 2.191 115 c CB 0.361 42.427 42.510 -0.741 0.000 2.654 115 c HN 0.243 nan 8.230 nan 0.000 0.548 116 K N 1.363 121.029 120.400 -1.223 0.000 2.491 116 K HA 0.276 4.596 4.320 0.000 0.000 0.279 116 K C 1.170 177.512 176.600 -0.429 0.000 1.026 116 K CA 1.293 56.970 56.287 -1.018 0.000 1.070 116 K CB -0.191 31.787 32.500 -0.870 0.000 0.887 116 K HN 0.648 nan 8.250 nan 0.000 0.481 117 G N 2.531 111.187 108.800 -0.240 0.000 2.168 117 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 117 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 117 G C 0.194 175.042 174.900 -0.086 0.000 0.977 117 G CA 0.871 45.901 45.100 -0.116 0.000 0.659 117 G HN 0.859 nan 8.290 nan 0.000 0.533 118 T N -3.064 111.435 114.554 -0.092 0.000 2.889 118 T HA 0.558 4.908 4.350 0.000 0.000 0.278 118 T C 0.076 174.798 174.700 0.037 0.000 0.995 118 T CA 0.238 62.323 62.100 -0.024 0.000 0.966 118 T CB 1.871 70.734 68.868 -0.007 0.000 1.237 118 T HN 0.057 nan 8.240 nan 0.000 0.591 119 D N 0.882 121.320 120.400 0.064 0.000 2.801 119 D HA 0.151 4.792 4.640 0.000 0.000 0.232 119 D C 1.706 178.098 176.300 0.152 0.000 1.128 119 D CA -0.201 53.843 54.000 0.074 0.000 1.003 119 D CB -0.680 40.138 40.800 0.029 0.000 1.110 119 D HN 0.517 nan 8.370 nan 0.000 0.477 120 V N 0.109 120.146 119.914 0.206 0.000 2.453 120 V HA -0.275 3.845 4.120 0.000 0.000 0.252 120 V C 2.114 178.408 176.094 0.333 0.000 1.068 120 V CA 1.347 63.856 62.300 0.348 0.000 1.070 120 V CB -0.712 31.268 31.823 0.262 0.000 0.664 120 V HN 0.399 nan 8.190 nan 0.000 0.461 121 Q N 0.509 120.428 119.800 0.197 0.000 2.181 121 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 121 Q C 2.401 178.470 176.000 0.115 0.000 0.980 121 Q CA 2.052 57.947 55.803 0.154 0.000 0.862 121 Q CB -0.403 28.395 28.738 0.100 0.000 0.905 121 Q HN 0.804 nan 8.270 nan 0.000 0.429 122 A N -0.474 122.372 122.820 0.044 0.000 2.024 122 A HA -0.188 4.133 4.320 0.000 0.000 0.220 122 A C 1.393 178.879 177.584 -0.164 0.000 1.164 122 A CA 1.058 53.031 52.037 -0.107 0.000 0.643 122 A CB -1.042 17.818 19.000 -0.232 0.000 0.806 122 A HN 0.536 nan 8.150 nan 0.000 0.451 123 W N -0.004 121.346 121.300 0.084 0.000 2.825 123 W HA 0.099 4.759 4.660 -0.000 0.000 0.243 123 W C 1.611 178.173 176.519 0.072 0.000 1.293 123 W CA 0.837 58.239 57.345 0.095 0.000 1.403 123 W CB -0.125 29.411 29.460 0.127 0.000 1.134 123 W HN 0.542 nan 8.180 nan 0.000 0.666 124 I N -3.018 117.674 120.570 0.203 0.000 4.154 124 I HA 0.350 4.520 4.170 0.000 0.000 0.334 124 I C 0.776 176.936 176.117 0.072 0.000 1.371 124 I CA -0.504 60.879 61.300 0.137 0.000 1.110 124 I CB -0.200 37.883 38.000 0.138 0.000 1.085 124 I HN -0.359 nan 8.210 nan 0.000 0.398 125 R N 1.928 122.452 120.500 0.039 0.000 2.594 125 R HA 0.409 4.749 4.340 0.000 0.000 0.272 125 R C 1.202 177.501 176.300 -0.001 0.000 1.074 125 R CA 0.887 56.993 56.100 0.010 0.000 1.105 125 R CB 0.716 31.007 30.300 -0.015 0.000 1.008 125 R HN 0.465 nan 8.270 nan 0.000 0.472 126 G N 0.820 109.621 108.800 0.001 0.000 2.205 126 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 126 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 126 G C 0.885 175.789 174.900 0.006 0.000 0.980 126 G CA 0.335 45.434 45.100 -0.002 0.000 0.632 126 G HN 0.675 nan 8.290 nan 0.000 0.533 127 c N 0.626 119.235 118.600 0.015 0.000 2.464 127 c HA 0.319 4.889 4.570 0.000 0.000 0.278 127 c C 1.668 175.768 174.090 0.016 0.000 1.375 127 c CA 0.902 57.242 56.329 0.018 0.000 1.761 127 c CB -0.692 41.836 42.510 0.030 0.000 1.944 127 c HN 1.392 nan 8.230 nan 0.000 0.509 128 R N -0.472 120.038 120.500 0.017 0.000 3.146 128 R HA -0.166 4.174 4.340 0.000 0.000 0.250 128 R C -0.479 175.832 176.300 0.017 0.000 0.912 128 R CA 0.288 56.397 56.100 0.015 0.000 0.633 128 R CB -2.649 27.657 30.300 0.010 0.000 1.180 128 R HN 0.273 nan 8.270 nan 0.000 0.464 129 L N 0.000 121.237 121.223 0.023 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.078 42.059 0.031 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502