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 1aki_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 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 2 V N 4.874 124.801 119.914 0.023 0.000 2.333 2 V HA 0.417 4.534 4.120 -0.004 0.000 0.274 2 V C -0.247 175.892 176.094 0.075 0.000 1.028 2 V CA -0.531 61.835 62.300 0.111 0.000 0.851 2 V CB 0.301 32.187 31.823 0.104 0.000 1.000 2 V HN 0.557 nan 8.190 nan 0.000 0.456 3 F N 2.667 122.647 119.950 0.049 0.000 2.418 3 F HA 0.531 5.055 4.527 -0.005 0.000 0.341 3 F C 1.321 177.075 175.800 -0.077 0.000 1.120 3 F CA 0.541 58.512 58.000 -0.047 0.000 1.232 3 F CB 0.873 39.790 39.000 -0.138 0.000 1.175 3 F HN 0.562 nan 8.300 nan 0.000 0.569 4 G N 2.298 111.144 108.800 0.077 0.000 2.476 4 G HA2 0.206 4.163 3.960 -0.004 0.000 0.269 4 G HA3 0.206 4.163 3.960 -0.004 0.000 0.269 4 G C 0.783 175.572 174.900 -0.185 0.000 1.195 4 G CA -0.591 44.512 45.100 0.005 0.000 0.843 4 G HN 0.808 nan 8.290 nan 0.000 0.545 5 R N 0.490 120.865 120.500 -0.209 0.000 2.136 5 R HA -0.198 4.139 4.340 -0.004 0.000 0.242 5 R C 2.273 178.471 176.300 -0.171 0.000 1.131 5 R CA 2.481 58.400 56.100 -0.303 0.000 0.937 5 R CB -0.673 29.698 30.300 0.118 0.000 0.863 5 R HN 0.548 nan 8.270 nan 0.000 0.435 6 c N 0.293 118.867 118.600 -0.044 0.000 2.450 6 c HA -0.012 4.556 4.570 -0.004 0.000 0.279 6 c C 2.531 176.618 174.090 -0.005 0.000 1.335 6 c CA 0.687 57.011 56.329 -0.009 0.000 1.749 6 c CB -0.767 41.751 42.510 0.014 0.000 1.963 6 c HN 0.660 nan 8.230 nan 0.000 0.501 7 E N 0.671 120.878 120.200 0.011 0.000 2.047 7 E HA -0.225 4.123 4.350 -0.004 0.000 0.191 7 E C 2.066 178.748 176.600 0.137 0.000 0.987 7 E CA 1.058 57.514 56.400 0.094 0.000 0.799 7 E CB -0.171 29.602 29.700 0.122 0.000 0.752 7 E HN 0.491 nan 8.360 nan 0.000 0.449 8 L N 1.104 122.338 121.223 0.018 0.000 1.994 8 L HA -0.110 4.227 4.340 -0.004 0.000 0.208 8 L C 2.383 179.130 176.870 -0.205 0.000 1.071 8 L CA 2.288 56.951 54.840 -0.296 0.000 0.745 8 L CB -0.900 40.789 42.059 -0.616 0.000 0.892 8 L HN 0.197 nan 8.230 nan 0.000 0.431 9 A N -0.323 122.417 122.820 -0.134 0.000 1.903 9 A HA -0.292 4.026 4.320 -0.004 0.000 0.219 9 A C 2.454 180.018 177.584 -0.034 0.000 1.191 9 A CA 2.633 54.641 52.037 -0.049 0.000 0.638 9 A CB -1.419 17.586 19.000 0.007 0.000 0.823 9 A HN 0.637 nan 8.150 nan 0.000 0.451 10 A N -0.602 122.208 122.820 -0.017 0.000 1.898 10 A HA 0.197 4.514 4.320 -0.004 0.000 0.216 10 A C 2.529 180.106 177.584 -0.012 0.000 1.181 10 A CA 2.132 54.166 52.037 -0.005 0.000 0.620 10 A CB -1.036 17.971 19.000 0.012 0.000 0.819 10 A HN 1.159 nan 8.150 nan 0.000 0.442 11 A N -0.401 122.421 122.820 0.003 0.000 1.877 11 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 11 A C 2.267 179.865 177.584 0.023 0.000 1.186 11 A CA 1.874 53.931 52.037 0.034 0.000 0.620 11 A CB -0.571 18.465 19.000 0.060 0.000 0.822 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -1.104 118.447 119.600 -0.081 0.000 2.159 12 M HA -0.166 4.312 4.480 -0.004 0.000 0.263 12 M C 2.231 178.463 176.300 -0.113 0.000 1.063 12 M CA 2.051 57.272 55.300 -0.132 0.000 1.110 12 M CB -0.277 32.213 32.600 -0.183 0.000 1.374 12 M HN 0.431 nan 8.290 nan 0.000 0.411 13 K N 1.263 121.619 120.400 -0.074 0.000 2.002 13 K HA -0.193 4.125 4.320 -0.004 0.000 0.209 13 K C 1.936 178.483 176.600 -0.088 0.000 1.048 13 K CA 1.761 58.012 56.287 -0.060 0.000 0.930 13 K CB -0.229 32.253 32.500 -0.029 0.000 0.714 13 K HN 0.359 nan 8.250 nan 0.000 0.438 14 R N -1.128 119.304 120.500 -0.113 0.000 2.193 14 R HA -0.127 4.210 4.340 -0.004 0.000 0.229 14 R C 1.114 177.222 176.300 -0.320 0.000 1.110 14 R CA 1.944 57.924 56.100 -0.200 0.000 0.988 14 R CB -0.581 29.589 30.300 -0.216 0.000 0.871 14 R HN 0.392 nan 8.270 nan 0.000 0.458 15 H N -0.596 118.391 119.070 -0.138 0.000 2.539 15 H HA 0.254 4.807 4.556 -0.005 0.000 0.269 15 H C 0.694 175.888 175.328 -0.224 0.000 0.980 15 H CA 0.657 56.596 56.048 -0.180 0.000 1.152 15 H CB 1.057 30.687 29.762 -0.219 0.000 1.407 15 H HN 0.584 nan 8.280 nan 0.000 0.564 16 G N 0.576 109.301 108.800 -0.125 0.000 2.137 16 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.237 16 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.237 16 G C 0.878 175.671 174.900 -0.177 0.000 1.002 16 G CA 0.361 45.390 45.100 -0.117 0.000 0.702 16 G HN 0.409 nan 8.290 nan 0.000 0.515 17 L N -0.193 120.853 121.223 -0.295 0.000 2.313 17 L HA 0.134 4.471 4.340 -0.004 0.000 0.214 17 L C 1.381 178.157 176.870 -0.156 0.000 1.119 17 L CA 0.415 54.944 54.840 -0.519 0.000 0.809 17 L CB -0.068 41.370 42.059 -1.035 0.000 0.933 17 L HN 0.255 nan 8.230 nan 0.000 0.449 18 D N 1.102 121.490 120.400 -0.020 0.000 2.426 18 D HA -0.086 4.551 4.640 -0.004 0.000 0.261 18 D C 0.829 177.229 176.300 0.167 0.000 1.245 18 D CA 0.559 54.625 54.000 0.111 0.000 0.917 18 D CB 0.053 40.898 40.800 0.075 0.000 1.123 18 D HN 0.167 nan 8.370 nan 0.000 0.508 19 N N 2.775 121.627 118.700 0.253 0.000 2.878 19 N HA -0.297 4.441 4.740 -0.004 0.000 0.247 19 N C -1.021 174.631 175.510 0.237 0.000 1.021 19 N CA 0.472 53.647 53.050 0.207 0.000 0.873 19 N CB -2.015 36.535 38.487 0.106 0.000 1.128 19 N HN 0.454 nan 8.380 nan 0.000 0.571 20 Y N 2.252 122.683 120.300 0.219 0.000 2.650 20 Y HA 0.196 4.743 4.550 -0.005 0.000 0.331 20 Y C 1.023 177.111 175.900 0.314 0.000 1.165 20 Y CA 0.552 58.766 58.100 0.191 0.000 1.473 20 Y CB 0.361 38.864 38.460 0.071 0.000 1.224 20 Y HN 0.160 nan 8.280 nan 0.000 0.533 21 R N 3.943 124.247 120.500 -0.328 0.000 3.641 21 R HA -0.211 4.127 4.340 -0.004 0.000 0.286 21 R C 0.922 177.138 176.300 -0.140 0.000 1.153 21 R CA 1.021 56.998 56.100 -0.205 0.000 0.775 21 R CB -2.106 28.148 30.300 -0.078 0.000 1.215 21 R HN 1.438 nan 8.270 nan 0.000 0.474 22 G N -1.502 107.218 108.800 -0.134 0.000 2.141 22 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.242 22 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.242 22 G C -0.404 174.291 174.900 -0.342 0.000 0.982 22 G CA 0.335 45.288 45.100 -0.246 0.000 0.662 22 G HN 0.328 nan 8.290 nan 0.000 0.527 23 Y N 2.009 122.371 120.300 0.103 0.000 2.334 23 Y HA 0.572 5.119 4.550 -0.005 0.000 0.336 23 Y C 1.040 177.067 175.900 0.212 0.000 0.960 23 Y CA -0.571 57.565 58.100 0.060 0.000 1.164 23 Y CB 1.433 39.785 38.460 -0.181 0.000 1.155 23 Y HN 0.388 nan 8.280 nan 0.000 0.478 24 S N 2.381 118.240 115.700 0.265 0.000 2.576 24 S HA 0.008 4.475 4.470 -0.004 0.000 0.272 24 S C 1.217 176.030 174.600 0.356 0.000 1.352 24 S CA -0.714 57.643 58.200 0.262 0.000 1.021 24 S CB 0.771 64.080 63.200 0.183 0.000 0.887 24 S HN 0.771 nan 8.310 nan 0.000 0.542 25 L N 2.969 124.384 121.223 0.320 0.000 2.051 25 L HA 0.008 4.345 4.340 -0.004 0.000 0.214 25 L C 2.434 179.490 176.870 0.309 0.000 1.076 25 L CA 2.572 57.612 54.840 0.334 0.000 0.758 25 L CB -1.574 40.594 42.059 0.183 0.000 0.890 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -0.747 108.207 108.800 0.257 0.000 2.469 26 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.220 26 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.220 26 G C 1.492 176.513 174.900 0.202 0.000 1.136 26 G CA 0.946 46.213 45.100 0.278 0.000 0.759 26 G HN 0.525 nan 8.290 nan 0.000 0.562 27 N N 0.403 119.194 118.700 0.152 0.000 2.043 27 N HA -0.151 4.586 4.740 -0.004 0.000 0.193 27 N C 2.013 177.406 175.510 -0.196 0.000 1.037 27 N CA 1.591 54.647 53.050 0.010 0.000 0.851 27 N CB -0.376 38.011 38.487 -0.166 0.000 1.027 27 N HN 0.605 nan 8.380 nan 0.000 0.422 28 W N 1.353 122.587 121.300 -0.110 0.000 2.355 28 W HA -0.071 4.588 4.660 -0.003 0.000 0.309 28 W C 2.487 178.879 176.519 -0.211 0.000 1.206 28 W CA 0.223 57.421 57.345 -0.245 0.000 1.284 28 W CB -0.953 28.375 29.460 -0.221 0.000 1.145 28 W HN -0.186 nan 8.180 nan 0.000 0.502 29 V N -0.187 119.781 119.914 0.089 0.000 2.287 29 V HA -0.370 3.747 4.120 -0.004 0.000 0.248 29 V C 2.264 178.236 176.094 -0.203 0.000 1.053 29 V CA 1.794 64.111 62.300 0.028 0.000 1.027 29 V CB -1.418 30.480 31.823 0.125 0.000 0.646 29 V HN 0.459 nan 8.190 nan 0.000 0.447 30 c N 0.285 118.593 118.600 -0.487 0.000 2.398 30 c HA -0.193 4.374 4.570 -0.004 0.000 0.276 30 c C 3.101 176.976 174.090 -0.359 0.000 1.222 30 c CA 1.099 56.907 56.329 -0.868 0.000 1.746 30 c CB -1.274 40.868 42.510 -0.612 0.000 2.039 30 c HN 0.606 nan 8.230 nan 0.000 0.470 31 A N 0.389 123.118 122.820 -0.151 0.000 1.865 31 A HA 0.040 4.357 4.320 -0.004 0.000 0.217 31 A C 2.515 179.995 177.584 -0.174 0.000 1.191 31 A CA 2.569 54.542 52.037 -0.106 0.000 0.623 31 A CB -1.392 17.417 19.000 -0.318 0.000 0.826 31 A HN 0.915 nan 8.150 nan 0.000 0.444 32 A N -0.243 122.473 122.820 -0.174 0.000 1.917 32 A HA -0.232 4.086 4.320 -0.004 0.000 0.219 32 A C 2.069 179.477 177.584 -0.294 0.000 1.182 32 A CA 2.633 54.615 52.037 -0.093 0.000 0.633 32 A CB -0.465 18.592 19.000 0.095 0.000 0.819 32 A HN 0.498 nan 8.150 nan 0.000 0.448 33 K N -0.731 119.286 120.400 -0.639 0.000 2.009 33 K HA -0.104 4.213 4.320 -0.004 0.000 0.210 33 K C 1.323 177.333 176.600 -0.984 0.000 1.049 33 K CA 1.947 57.429 56.287 -1.341 0.000 0.929 33 K CB -0.608 30.899 32.500 -1.655 0.000 0.714 33 K HN 0.381 nan 8.250 nan 0.000 0.440 34 F N 1.040 120.785 119.950 -0.342 0.000 2.569 34 F HA 0.130 4.656 4.527 -0.002 0.000 0.295 34 F C 2.086 177.820 175.800 -0.110 0.000 1.115 34 F CA 0.501 58.389 58.000 -0.187 0.000 1.450 34 F CB 0.014 38.927 39.000 -0.145 0.000 1.107 34 F HN 0.064 nan 8.300 nan 0.000 0.563 35 E N -0.140 120.057 120.200 -0.005 0.000 2.033 35 E HA -0.091 4.256 4.350 -0.004 0.000 0.189 35 E C 2.072 178.676 176.600 0.006 0.000 0.979 35 E CA 1.806 58.232 56.400 0.043 0.000 0.802 35 E CB -0.472 29.280 29.700 0.085 0.000 0.763 35 E HN 0.383 nan 8.360 nan 0.000 0.449 36 S N -0.628 115.038 115.700 -0.057 0.000 2.632 36 S HA 0.094 4.561 4.470 -0.004 0.000 0.237 36 S C 0.580 175.126 174.600 -0.089 0.000 1.037 36 S CA 0.143 58.321 58.200 -0.036 0.000 1.009 36 S CB 0.292 63.504 63.200 0.020 0.000 0.974 36 S HN 0.074 nan 8.310 nan 0.000 0.544 37 N N 1.246 119.797 118.700 -0.249 0.000 2.735 37 N HA -0.222 4.515 4.740 -0.004 0.000 0.248 37 N C -0.660 174.714 175.510 -0.227 0.000 1.083 37 N CA 0.904 53.728 53.050 -0.377 0.000 0.703 37 N CB -2.326 36.048 38.487 -0.189 0.000 1.005 37 N HN 0.568 nan 8.380 nan 0.000 0.550 38 F N -3.344 116.578 119.950 -0.047 0.000 3.043 38 F HA -0.235 4.290 4.527 -0.003 0.000 0.290 38 F C 0.672 176.529 175.800 0.095 0.000 0.844 38 F CA 0.444 58.453 58.000 0.015 0.000 1.184 38 F CB -2.086 36.947 39.000 0.056 0.000 1.246 38 F HN 0.358 nan 8.300 nan 0.000 0.536 39 N N 0.720 119.543 118.700 0.206 0.000 2.469 39 N HA 0.269 5.006 4.740 -0.004 0.000 0.253 39 N C 1.208 176.811 175.510 0.155 0.000 0.970 39 N CA 0.605 53.754 53.050 0.166 0.000 0.940 39 N CB 1.405 39.952 38.487 0.100 0.000 1.128 39 N HN 0.221 nan 8.380 nan 0.000 0.503 40 T N 0.553 115.219 114.554 0.186 0.000 2.977 40 T HA -0.080 4.267 4.350 -0.004 0.000 0.271 40 T C 0.899 175.673 174.700 0.124 0.000 1.105 40 T CA 1.190 63.388 62.100 0.162 0.000 1.116 40 T CB 0.087 69.076 68.868 0.202 0.000 0.878 40 T HN 0.471 nan 8.240 nan 0.000 0.509 41 Q N 0.303 120.168 119.800 0.107 0.000 2.282 41 Q HA 0.450 4.787 4.340 -0.004 0.000 0.206 41 Q C 0.877 176.926 176.000 0.083 0.000 0.878 41 Q CA 0.071 55.930 55.803 0.093 0.000 0.944 41 Q CB 0.612 29.394 28.738 0.073 0.000 1.100 41 Q HN 0.715 nan 8.270 nan 0.000 0.509 42 A N 2.103 124.968 122.820 0.075 0.000 2.511 42 A HA 0.284 4.601 4.320 -0.004 0.000 0.242 42 A C 0.453 178.051 177.584 0.024 0.000 1.069 42 A CA 0.422 52.486 52.037 0.045 0.000 0.763 42 A CB 0.043 19.068 19.000 0.042 0.000 1.001 42 A HN 0.203 nan 8.150 nan 0.000 0.498 43 T N 0.004 114.542 114.554 -0.026 0.000 2.912 43 T HA 0.631 4.978 4.350 -0.004 0.000 0.299 43 T C -0.890 173.738 174.700 -0.118 0.000 1.052 43 T CA -0.857 61.161 62.100 -0.136 0.000 0.996 43 T CB 1.522 70.279 68.868 -0.184 0.000 1.070 43 T HN 0.738 nan 8.240 nan 0.000 0.465 44 N N 0.525 119.127 118.700 -0.165 0.000 2.397 44 N HA 0.524 5.261 4.740 -0.004 0.000 0.291 44 N C -1.146 174.292 175.510 -0.120 0.000 1.065 44 N CA -0.720 52.271 53.050 -0.098 0.000 0.884 44 N CB 2.028 40.487 38.487 -0.047 0.000 1.551 44 N HN 0.755 nan 8.380 nan 0.000 0.487 45 R N 2.231 122.681 120.500 -0.083 0.000 2.349 45 R HA 0.498 4.835 4.340 -0.004 0.000 0.299 45 R C -0.998 175.278 176.300 -0.040 0.000 1.027 45 R CA -0.173 55.886 56.100 -0.068 0.000 0.958 45 R CB 0.202 30.473 30.300 -0.049 0.000 1.047 45 R HN 0.724 nan 8.270 nan 0.000 0.468 46 N N 0.036 118.716 118.700 -0.034 0.000 2.471 46 N HA 0.205 4.942 4.740 -0.004 0.000 0.288 46 N C 0.355 175.856 175.510 -0.016 0.000 1.220 46 N CA -0.251 52.788 53.050 -0.017 0.000 0.893 46 N CB 1.679 40.160 38.487 -0.009 0.000 1.256 46 N HN 0.771 nan 8.380 nan 0.000 0.534 47 T N -2.532 112.016 114.554 -0.009 0.000 2.833 47 T HA -0.212 4.136 4.350 -0.004 0.000 0.269 47 T C 1.110 175.801 174.700 -0.015 0.000 1.054 47 T CA 1.511 63.605 62.100 -0.009 0.000 1.135 47 T CB -0.414 68.452 68.868 -0.003 0.000 0.869 47 T HN 0.696 nan 8.240 nan 0.000 0.466 48 D N 1.113 121.501 120.400 -0.020 0.000 2.363 48 D HA 0.194 4.831 4.640 -0.004 0.000 0.226 48 D C 1.680 177.951 176.300 -0.049 0.000 1.020 48 D CA 0.763 54.742 54.000 -0.035 0.000 0.892 48 D CB -0.800 39.974 40.800 -0.043 0.000 0.900 48 D HN 0.697 nan 8.370 nan 0.000 0.531 49 G N -0.004 108.773 108.800 -0.038 0.000 2.234 49 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.235 49 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.235 49 G C 0.437 175.316 174.900 -0.035 0.000 0.997 49 G CA 0.413 45.492 45.100 -0.037 0.000 0.623 49 G HN 0.868 nan 8.290 nan 0.000 0.514 50 S N -0.012 115.661 115.700 -0.046 0.000 2.603 50 S HA 0.703 5.171 4.470 -0.004 0.000 0.268 50 S C -0.013 174.569 174.600 -0.030 0.000 1.317 50 S CA 0.810 58.989 58.200 -0.034 0.000 1.012 50 S CB 1.948 65.109 63.200 -0.064 0.000 0.926 50 S HN 0.736 nan 8.310 nan 0.000 0.539 51 T N 1.878 116.420 114.554 -0.021 0.000 2.876 51 T HA 0.442 4.790 4.350 -0.004 0.000 0.289 51 T C -1.460 173.103 174.700 -0.228 0.000 1.014 51 T CA -0.766 61.212 62.100 -0.204 0.000 0.986 51 T CB 1.305 69.941 68.868 -0.387 0.000 1.021 51 T HN 0.643 nan 8.240 nan 0.000 0.458 52 D N 1.784 122.035 120.400 -0.249 0.000 2.225 52 D HA 0.336 4.974 4.640 -0.004 0.000 0.248 52 D C -0.879 175.267 176.300 -0.256 0.000 1.096 52 D CA 0.006 53.946 54.000 -0.101 0.000 0.863 52 D CB 1.062 41.863 40.800 0.001 0.000 1.156 52 D HN 0.439 nan 8.370 nan 0.000 0.450 53 Y N 0.452 120.813 120.300 0.100 0.000 2.350 53 Y HA 0.477 5.025 4.550 -0.004 0.000 0.338 53 Y C 1.183 177.136 175.900 0.089 0.000 0.961 53 Y CA -0.252 57.899 58.100 0.084 0.000 1.100 53 Y CB 2.008 40.513 38.460 0.076 0.000 1.179 53 Y HN 0.666 nan 8.280 nan 0.000 0.454 54 G N 2.199 111.127 108.800 0.214 0.000 2.642 54 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.231 54 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.231 54 G C 0.737 175.706 174.900 0.115 0.000 1.338 54 G CA 0.033 45.226 45.100 0.156 0.000 0.883 54 G HN 0.832 nan 8.290 nan 0.000 0.570 55 I N -0.060 120.562 120.570 0.088 0.000 2.335 55 I HA 0.003 4.170 4.170 -0.004 0.000 0.251 55 I C 1.985 178.122 176.117 0.032 0.000 1.129 55 I CA 1.556 62.889 61.300 0.055 0.000 1.402 55 I CB -0.139 37.865 38.000 0.007 0.000 1.069 55 I HN 0.368 nan 8.210 nan 0.000 0.424 56 L N 0.506 121.766 121.223 0.061 0.000 2.769 56 L HA 0.179 4.516 4.340 -0.004 0.000 0.240 56 L C 0.044 177.094 176.870 0.301 0.000 1.163 56 L CA -0.188 54.711 54.840 0.098 0.000 0.962 56 L CB 0.134 42.213 42.059 0.033 0.000 1.258 56 L HN 0.195 nan 8.230 nan 0.000 0.513 57 Q N 1.263 121.195 119.800 0.219 0.000 2.437 57 Q HA -0.183 4.155 4.340 -0.004 0.000 0.354 57 Q C -0.267 175.899 176.000 0.277 0.000 1.402 57 Q CA 1.023 56.957 55.803 0.218 0.000 1.020 57 Q CB -1.495 27.360 28.738 0.195 0.000 1.220 57 Q HN 0.497 nan 8.270 nan 0.000 0.368 58 I N 1.222 121.964 120.570 0.286 0.000 2.395 58 I HA 0.097 4.264 4.170 -0.004 0.000 0.289 58 I C 1.210 177.533 176.117 0.344 0.000 1.023 58 I CA -0.144 61.324 61.300 0.281 0.000 1.350 58 I CB 0.734 38.877 38.000 0.239 0.000 1.409 58 I HN 0.175 nan 8.210 nan 0.000 0.507 59 N N 3.907 122.842 118.700 0.391 0.000 2.514 59 N HA 0.007 4.744 4.740 -0.004 0.000 0.277 59 N C 1.008 176.704 175.510 0.310 0.000 1.126 59 N CA -0.015 53.235 53.050 0.334 0.000 0.978 59 N CB 1.355 40.033 38.487 0.318 0.000 1.106 59 N HN 0.708 nan 8.380 nan 0.000 0.461 60 S N 3.566 119.400 115.700 0.223 0.000 2.481 60 S HA -0.059 4.408 4.470 -0.004 0.000 0.231 60 S C 1.737 176.293 174.600 -0.074 0.000 0.996 60 S CA 0.316 58.600 58.200 0.140 0.000 0.942 60 S CB 0.030 63.367 63.200 0.230 0.000 0.768 60 S HN 0.659 nan 8.310 nan 0.000 0.520 61 R N -0.095 120.262 120.500 -0.238 0.000 2.075 61 R HA -0.018 4.319 4.340 -0.004 0.000 0.232 61 R C 1.498 177.301 176.300 -0.828 0.000 1.126 61 R CA 1.820 57.555 56.100 -0.609 0.000 0.963 61 R CB -0.159 29.618 30.300 -0.872 0.000 0.858 61 R HN 0.641 nan 8.270 nan 0.000 0.435 62 W N -1.965 119.126 121.300 -0.349 0.000 2.699 62 W HA 0.134 4.791 4.660 -0.005 0.000 0.265 62 W C 1.548 177.659 176.519 -0.679 0.000 1.210 62 W CA -0.528 56.366 57.345 -0.752 0.000 1.414 62 W CB -0.348 28.248 29.460 -1.439 0.000 1.043 62 W HN 0.070 nan 8.180 nan 0.000 0.599 63 W N -0.147 121.256 121.300 0.172 0.000 2.699 63 W HA 0.205 4.862 4.660 -0.005 0.000 0.267 63 W C 0.890 177.449 176.519 0.066 0.000 1.182 63 W CA 0.228 57.648 57.345 0.124 0.000 1.453 63 W CB -0.599 28.935 29.460 0.124 0.000 1.054 63 W HN -0.320 nan 8.180 nan 0.000 0.595 64 c N -0.206 118.532 118.600 0.229 0.000 2.971 64 c HA 0.676 5.243 4.570 -0.004 0.000 0.310 64 c C -0.512 173.590 174.090 0.021 0.000 1.285 64 c CA -1.326 55.062 56.329 0.098 0.000 1.593 64 c CB 0.942 43.486 42.510 0.057 0.000 2.076 64 c HN 0.212 nan 8.230 nan 0.000 0.472 65 N N 0.958 119.644 118.700 -0.023 0.000 2.437 65 N HA 0.410 5.147 4.740 -0.004 0.000 0.259 65 N C 0.140 175.602 175.510 -0.079 0.000 0.983 65 N CA -0.084 52.941 53.050 -0.042 0.000 0.937 65 N CB 0.947 39.414 38.487 -0.033 0.000 1.122 65 N HN 0.853 nan 8.380 nan 0.000 0.499 66 D N 2.303 122.668 120.400 -0.058 0.000 2.433 66 D HA 0.179 4.816 4.640 -0.004 0.000 0.211 66 D C 1.105 177.395 176.300 -0.017 0.000 1.114 66 D CA 0.226 54.191 54.000 -0.058 0.000 0.837 66 D CB -0.388 40.407 40.800 -0.008 0.000 0.984 66 D HN 0.674 nan 8.370 nan 0.000 0.505 67 G N 2.086 110.873 108.800 -0.021 0.000 2.196 67 G HA2 -0.390 3.567 3.960 -0.004 0.000 0.268 67 G HA3 -0.390 3.567 3.960 -0.004 0.000 0.268 67 G C 0.887 175.781 174.900 -0.010 0.000 0.975 67 G CA 0.623 45.713 45.100 -0.017 0.000 0.648 67 G HN 0.647 nan 8.290 nan 0.000 0.538 68 R N -0.898 119.602 120.500 0.000 0.000 2.616 68 R HA 0.371 4.708 4.340 -0.004 0.000 0.427 68 R C -0.447 175.847 176.300 -0.009 0.000 1.030 68 R CA 0.139 56.240 56.100 0.001 0.000 1.133 68 R CB 0.156 30.466 30.300 0.017 0.000 1.444 68 R HN 0.182 nan 8.270 nan 0.000 0.578 69 T N 3.130 117.669 114.554 -0.025 0.000 2.772 69 T HA 0.388 4.735 4.350 -0.004 0.000 0.288 69 T C -2.610 172.040 174.700 -0.085 0.000 0.994 69 T CA -1.596 60.471 62.100 -0.054 0.000 0.951 69 T CB 2.002 70.832 68.868 -0.063 0.000 0.933 69 T HN 0.008 nan 8.240 nan 0.000 0.447 70 P HA 0.342 nan 4.420 nan 0.000 0.271 70 P C 1.013 178.226 177.300 -0.145 0.000 1.216 70 P CA 0.454 63.497 63.100 -0.095 0.000 0.771 70 P CB 0.455 32.109 31.700 -0.077 0.000 0.864 71 G N 1.685 110.399 108.800 -0.143 0.000 2.153 71 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.252 71 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.252 71 G C 0.459 175.200 174.900 -0.264 0.000 0.994 71 G CA 0.231 45.218 45.100 -0.189 0.000 0.698 71 G HN 0.796 nan 8.290 nan 0.000 0.521 72 S N -0.538 115.033 115.700 -0.216 0.000 2.558 72 S HA 0.376 4.844 4.470 -0.004 0.000 0.288 72 S C 1.689 176.180 174.600 -0.181 0.000 1.318 72 S CA 0.566 58.634 58.200 -0.220 0.000 1.056 72 S CB 0.593 63.711 63.200 -0.136 0.000 0.853 72 S HN 0.383 nan 8.310 nan 0.000 0.505 73 R N 2.411 122.798 120.500 -0.187 0.000 2.250 73 R HA 0.141 4.478 4.340 -0.004 0.000 0.194 73 R C 0.400 176.671 176.300 -0.048 0.000 0.927 73 R CA 0.308 56.350 56.100 -0.095 0.000 1.052 73 R CB -1.078 29.196 30.300 -0.043 0.000 1.055 73 R HN 0.867 nan 8.270 nan 0.000 0.537 74 N N 1.549 120.224 118.700 -0.043 0.000 2.688 74 N HA -0.176 4.561 4.740 -0.004 0.000 0.258 74 N C 0.361 175.913 175.510 0.069 0.000 1.016 74 N CA 0.159 53.223 53.050 0.023 0.000 0.747 74 N CB -1.196 37.297 38.487 0.011 0.000 0.895 74 N HN 0.244 nan 8.380 nan 0.000 0.543 75 L N -1.309 119.972 121.223 0.096 0.000 2.376 75 L HA -0.096 4.242 4.340 -0.004 0.000 0.219 75 L C 2.009 179.046 176.870 0.279 0.000 1.133 75 L CA 0.956 55.901 54.840 0.174 0.000 0.816 75 L CB -0.114 42.006 42.059 0.101 0.000 0.933 75 L HN 0.494 nan 8.230 nan 0.000 0.449 76 c N -0.724 118.060 118.600 0.308 0.000 2.673 76 c HA 0.144 4.711 4.570 -0.004 0.000 0.264 76 c C 1.334 175.498 174.090 0.123 0.000 1.304 76 c CA -0.309 56.153 56.329 0.221 0.000 1.727 76 c CB -1.332 41.305 42.510 0.211 0.000 1.932 76 c HN 0.747 nan 8.230 nan 0.000 0.563 77 N N 0.729 119.492 118.700 0.104 0.000 2.756 77 N HA -0.177 4.560 4.740 -0.004 0.000 0.248 77 N C -0.575 174.960 175.510 0.040 0.000 1.062 77 N CA 0.980 54.065 53.050 0.059 0.000 0.696 77 N CB -1.320 37.198 38.487 0.051 0.000 0.946 77 N HN 0.747 nan 8.380 nan 0.000 0.548 78 I N -4.001 116.592 120.570 0.039 0.000 2.994 78 I HA 0.753 4.920 4.170 -0.004 0.000 0.306 78 I C -2.611 173.499 176.117 -0.012 0.000 1.195 78 I CA -2.463 58.845 61.300 0.013 0.000 1.001 78 I CB 2.532 40.541 38.000 0.016 0.000 1.244 78 I HN -0.233 nan 8.210 nan 0.000 0.437 79 P HA 0.221 nan 4.420 nan 0.000 0.279 79 P C 0.387 177.608 177.300 -0.132 0.000 1.239 79 P CA -0.342 62.711 63.100 -0.078 0.000 0.789 79 P CB 1.161 32.821 31.700 -0.068 0.000 0.933 80 c N 1.345 119.798 118.600 -0.245 0.000 2.413 80 c HA -0.148 4.419 4.570 -0.004 0.000 0.277 80 c C 2.900 176.723 174.090 -0.444 0.000 1.265 80 c CA 1.775 57.809 56.329 -0.491 0.000 1.752 80 c CB -1.896 39.923 42.510 -1.153 0.000 1.998 80 c HN 0.708 nan 8.230 nan 0.000 0.489 81 S N 2.234 117.748 115.700 -0.309 0.000 2.402 81 S HA -0.186 4.281 4.470 -0.004 0.000 0.233 81 S C 1.878 176.432 174.600 -0.076 0.000 1.030 81 S CA 1.534 59.644 58.200 -0.150 0.000 1.003 81 S CB -0.572 62.577 63.200 -0.086 0.000 0.813 81 S HN 0.681 nan 8.310 nan 0.000 0.477 82 A N 1.447 124.222 122.820 -0.075 0.000 2.121 82 A HA 0.274 4.592 4.320 -0.004 0.000 0.218 82 A C 2.132 179.706 177.584 -0.018 0.000 1.154 82 A CA 0.917 52.932 52.037 -0.036 0.000 0.679 82 A CB -0.676 18.305 19.000 -0.032 0.000 0.795 82 A HN 0.590 nan 8.150 nan 0.000 0.458 83 L N -0.894 120.317 121.223 -0.019 0.000 2.552 83 L HA 0.063 4.400 4.340 -0.004 0.000 0.227 83 L C 1.293 178.207 176.870 0.073 0.000 1.146 83 L CA 0.303 55.162 54.840 0.033 0.000 0.858 83 L CB -0.184 41.913 42.059 0.062 0.000 0.969 83 L HN 0.344 nan 8.230 nan 0.000 0.451 84 L N -1.468 119.795 121.223 0.066 0.000 2.667 84 L HA 0.152 4.489 4.340 -0.004 0.000 0.232 84 L C 1.231 178.143 176.870 0.069 0.000 1.138 84 L CA -0.221 54.674 54.840 0.092 0.000 0.921 84 L CB 0.186 42.314 42.059 0.115 0.000 1.180 84 L HN 0.051 nan 8.230 nan 0.000 0.487 85 S N -0.764 114.966 115.700 0.051 0.000 2.584 85 S HA 0.051 4.519 4.470 -0.004 0.000 0.270 85 S C 1.489 176.135 174.600 0.075 0.000 1.346 85 S CA -0.172 58.056 58.200 0.047 0.000 1.018 85 S CB 1.367 64.584 63.200 0.028 0.000 0.899 85 S HN 0.185 nan 8.310 nan 0.000 0.542 86 S N 1.037 116.777 115.700 0.066 0.000 2.428 86 S HA -0.023 4.444 4.470 -0.004 0.000 0.230 86 S C 0.436 175.125 174.600 0.148 0.000 1.014 86 S CA 0.507 58.758 58.200 0.084 0.000 0.957 86 S CB -0.229 62.980 63.200 0.016 0.000 0.784 86 S HN 0.807 nan 8.310 nan 0.000 0.499 87 D N 1.449 121.909 120.400 0.100 0.000 2.317 87 D HA 0.088 4.725 4.640 -0.004 0.000 0.252 87 D C 1.045 177.371 176.300 0.044 0.000 1.174 87 D CA -0.391 53.666 54.000 0.094 0.000 0.866 87 D CB 0.637 41.466 40.800 0.049 0.000 1.127 87 D HN 0.335 nan 8.370 nan 0.000 0.467 88 I N 0.937 121.509 120.570 0.002 0.000 3.564 88 I HA -0.026 4.141 4.170 -0.004 0.000 0.294 88 I C 1.298 177.222 176.117 -0.322 0.000 1.289 88 I CA -0.139 61.065 61.300 -0.160 0.000 1.325 88 I CB -0.229 37.610 38.000 -0.268 0.000 1.039 88 I HN 0.125 nan 8.210 nan 0.000 0.474 89 T N 2.111 116.453 114.554 -0.352 0.000 2.565 89 T HA -0.317 4.030 4.350 -0.004 0.000 0.265 89 T C 2.174 176.724 174.700 -0.250 0.000 1.082 89 T CA 2.433 64.288 62.100 -0.408 0.000 1.173 89 T CB -0.559 68.220 68.868 -0.149 0.000 0.864 89 T HN 0.647 nan 8.240 nan 0.000 0.425 90 A N 1.282 124.018 122.820 -0.139 0.000 1.892 90 A HA -0.177 4.140 4.320 -0.004 0.000 0.218 90 A C 2.656 180.185 177.584 -0.091 0.000 1.188 90 A CA 2.413 54.398 52.037 -0.086 0.000 0.631 90 A CB -1.101 17.872 19.000 -0.046 0.000 0.822 90 A HN 0.467 nan 8.150 nan 0.000 0.447 91 S N -0.686 114.953 115.700 -0.101 0.000 2.356 91 S HA -0.134 4.333 4.470 -0.004 0.000 0.223 91 S C 1.925 176.440 174.600 -0.141 0.000 1.032 91 S CA 1.436 59.588 58.200 -0.080 0.000 1.005 91 S CB -0.549 62.611 63.200 -0.067 0.000 0.867 91 S HN 0.350 nan 8.310 nan 0.000 0.449 92 V N 2.721 122.483 119.914 -0.253 0.000 2.287 92 V HA -0.249 3.869 4.120 -0.004 0.000 0.248 92 V C 1.924 177.846 176.094 -0.285 0.000 1.053 92 V CA 1.844 63.940 62.300 -0.341 0.000 1.027 92 V CB -1.012 30.535 31.823 -0.460 0.000 0.646 92 V HN 0.511 nan 8.190 nan 0.000 0.447 93 N N -0.914 117.656 118.700 -0.216 0.000 2.104 93 N HA -0.243 4.495 4.740 -0.004 0.000 0.190 93 N C 1.937 177.384 175.510 -0.106 0.000 1.024 93 N CA 1.611 54.570 53.050 -0.152 0.000 0.853 93 N CB -0.316 38.113 38.487 -0.096 0.000 1.008 93 N HN 0.533 nan 8.380 nan 0.000 0.424 94 c N 0.914 119.467 118.600 -0.078 0.000 2.446 94 c HA 0.070 4.637 4.570 -0.004 0.000 0.277 94 c C 2.910 176.947 174.090 -0.088 0.000 1.275 94 c CA 0.938 57.238 56.329 -0.048 0.000 1.727 94 c CB -1.171 41.340 42.510 0.001 0.000 2.010 94 c HN 0.477 nan 8.230 nan 0.000 0.486 95 A N 0.320 123.113 122.820 -0.045 0.000 1.940 95 A HA -0.199 4.118 4.320 -0.004 0.000 0.219 95 A C 2.177 179.806 177.584 0.074 0.000 1.176 95 A CA 1.904 54.007 52.037 0.108 0.000 0.631 95 A CB -0.602 18.446 19.000 0.079 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.148 120.173 120.400 -0.132 0.000 2.103 96 K HA -0.153 4.164 4.320 -0.004 0.000 0.207 96 K C 2.003 178.664 176.600 0.102 0.000 1.048 96 K CA 1.682 57.897 56.287 -0.120 0.000 0.930 96 K CB -0.145 32.089 32.500 -0.443 0.000 0.716 96 K HN 0.486 nan 8.250 nan 0.000 0.444 97 K N 0.611 121.015 120.400 0.006 0.000 2.062 97 K HA -0.042 4.275 4.320 -0.004 0.000 0.205 97 K C 2.087 178.639 176.600 -0.080 0.000 1.051 97 K CA 1.095 57.393 56.287 0.018 0.000 0.941 97 K CB -0.097 32.425 32.500 0.037 0.000 0.719 97 K HN 0.087 nan 8.250 nan 0.000 0.440 98 I N 0.631 121.008 120.570 -0.322 0.000 2.226 98 I HA -0.248 3.920 4.170 -0.004 0.000 0.245 98 I C 2.365 178.358 176.117 -0.208 0.000 1.100 98 I CA 0.950 61.870 61.300 -0.633 0.000 1.374 98 I CB -0.249 37.126 38.000 -1.041 0.000 1.057 98 I HN -0.012 nan 8.210 nan 0.000 0.413 99 V N -0.275 119.676 119.914 0.062 0.000 2.719 99 V HA -0.154 3.964 4.120 -0.004 0.000 0.252 99 V C 2.201 178.391 176.094 0.159 0.000 1.065 99 V CA 1.878 64.290 62.300 0.186 0.000 1.086 99 V CB 0.072 32.166 31.823 0.453 0.000 0.700 99 V HN 0.354 nan 8.190 nan 0.000 0.467 100 S N -0.410 115.383 115.700 0.156 0.000 2.562 100 S HA -0.074 4.393 4.470 -0.004 0.000 0.221 100 S C 1.377 176.027 174.600 0.083 0.000 0.975 100 S CA 0.889 59.161 58.200 0.119 0.000 0.918 100 S CB -0.190 63.098 63.200 0.146 0.000 0.772 100 S HN 0.701 nan 8.310 nan 0.000 0.531 101 D N 0.645 121.090 120.400 0.075 0.000 2.269 101 D HA 0.105 4.742 4.640 -0.004 0.000 0.208 101 D C 1.533 177.862 176.300 0.049 0.000 0.963 101 D CA 1.242 55.293 54.000 0.085 0.000 0.864 101 D CB 0.056 40.953 40.800 0.162 0.000 0.936 101 D HN 0.468 nan 8.370 nan 0.000 0.505 102 G N -0.524 108.299 108.800 0.038 0.000 2.813 102 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.194 102 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.194 102 G C 0.887 175.802 174.900 0.026 0.000 1.010 102 G CA -0.115 45.001 45.100 0.026 0.000 0.771 102 G HN 0.147 nan 8.290 nan 0.000 0.485 103 N N 1.399 120.108 118.700 0.015 0.000 2.235 103 N HA 0.423 5.160 4.740 -0.004 0.000 0.209 103 N C 1.551 177.081 175.510 0.033 0.000 1.122 103 N CA 1.707 54.768 53.050 0.020 0.000 0.845 103 N CB 0.237 38.721 38.487 -0.004 0.000 1.004 103 N HN 1.232 nan 8.380 nan 0.000 0.499 104 G N 1.353 110.187 108.800 0.056 0.000 2.596 104 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.295 104 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.295 104 G C 0.729 175.522 174.900 -0.180 0.000 1.240 104 G CA 0.477 45.633 45.100 0.094 0.000 0.985 104 G HN 0.326 nan 8.290 nan 0.000 0.555 105 M N 1.739 120.953 119.600 -0.643 0.000 2.563 105 M HA 0.093 4.571 4.480 -0.004 0.000 0.231 105 M C 1.827 177.976 176.300 -0.252 0.000 1.136 105 M CA 0.132 54.930 55.300 -0.837 0.000 1.026 105 M CB -0.241 30.965 32.600 -2.323 0.000 1.597 105 M HN 0.443 nan 8.290 nan 0.000 0.495 106 N N 1.118 119.811 118.700 -0.012 0.000 2.453 106 N HA -0.066 4.671 4.740 -0.004 0.000 0.183 106 N C 1.622 177.163 175.510 0.051 0.000 1.041 106 N CA 0.935 54.099 53.050 0.190 0.000 0.900 106 N CB 0.047 38.637 38.487 0.171 0.000 0.961 106 N HN 0.370 nan 8.380 nan 0.000 0.443 107 A N 0.081 122.815 122.820 -0.143 0.000 2.070 107 A HA -0.105 4.212 4.320 -0.004 0.000 0.220 107 A C 0.554 177.844 177.584 -0.490 0.000 1.159 107 A CA 0.544 52.342 52.037 -0.398 0.000 0.656 107 A CB -0.178 18.343 19.000 -0.799 0.000 0.800 107 A HN 0.267 nan 8.150 nan 0.000 0.453 108 W N -0.341 120.963 121.300 0.008 0.000 2.291 108 W HA 0.367 5.024 4.660 -0.006 0.000 0.312 108 W C 1.082 177.678 176.519 0.129 0.000 1.061 108 W CA -0.924 56.456 57.345 0.059 0.000 1.296 108 W CB 1.168 30.639 29.460 0.019 0.000 1.223 108 W HN 0.018 nan 8.180 nan 0.000 0.421 109 V N 4.963 125.014 119.914 0.227 0.000 2.343 109 V HA -0.290 3.828 4.120 -0.004 0.000 0.247 109 V C 1.990 178.173 176.094 0.148 0.000 1.051 109 V CA 3.016 65.410 62.300 0.157 0.000 1.036 109 V CB -0.345 31.534 31.823 0.093 0.000 0.654 109 V HN 0.590 nan 8.190 nan 0.000 0.451 110 A N -1.223 121.708 122.820 0.185 0.000 1.972 110 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 110 A C 1.906 179.549 177.584 0.098 0.000 1.169 110 A CA 1.783 53.897 52.037 0.128 0.000 0.635 110 A CB -1.001 18.106 19.000 0.179 0.000 0.810 110 A HN 0.879 nan 8.150 nan 0.000 0.446 111 W N 1.032 122.357 121.300 0.042 0.000 2.353 111 W HA -0.209 4.451 4.660 -0.000 0.000 0.319 111 W C 2.390 178.886 176.519 -0.039 0.000 1.207 111 W CA 2.168 59.496 57.345 -0.029 0.000 1.291 111 W CB -0.259 29.162 29.460 -0.064 0.000 1.159 111 W HN 0.272 nan 8.180 nan 0.000 0.478 112 R N -0.036 120.456 120.500 -0.015 0.000 2.094 112 R HA -0.229 4.109 4.340 -0.004 0.000 0.239 112 R C 1.871 177.989 176.300 -0.303 0.000 1.137 112 R CA 1.889 57.855 56.100 -0.223 0.000 0.943 112 R CB -1.157 29.164 30.300 0.035 0.000 0.850 112 R HN 0.255 nan 8.270 nan 0.000 0.433 113 N N 0.174 118.760 118.700 -0.190 0.000 2.171 113 N HA -0.081 4.657 4.740 -0.004 0.000 0.184 113 N C 1.560 176.899 175.510 -0.285 0.000 1.021 113 N CA 1.231 54.165 53.050 -0.194 0.000 0.854 113 N CB 0.012 38.421 38.487 -0.129 0.000 0.994 113 N HN 0.267 nan 8.380 nan 0.000 0.426 114 R N -1.448 118.829 120.500 -0.371 0.000 2.369 114 R HA 0.300 4.637 4.340 -0.004 0.000 0.210 114 R C 1.242 177.293 176.300 -0.415 0.000 0.881 114 R CA 0.052 55.855 56.100 -0.495 0.000 1.031 114 R CB 0.461 30.227 30.300 -0.891 0.000 1.184 114 R HN 0.184 nan 8.270 nan 0.000 0.581 115 c N 0.613 118.928 118.600 -0.474 0.000 2.406 115 c HA 0.171 4.738 4.570 -0.004 0.000 0.343 115 c C 1.092 174.880 174.090 -0.504 0.000 1.397 115 c CA -0.421 55.659 56.329 -0.414 0.000 2.069 115 c CB -0.056 42.220 42.510 -0.389 0.000 2.374 115 c HN 0.248 nan 8.230 nan 0.000 0.545 116 K N 1.268 121.072 120.400 -0.993 0.000 2.472 116 K HA 0.276 4.593 4.320 -0.004 0.000 0.280 116 K C 1.082 177.484 176.600 -0.329 0.000 1.028 116 K CA 1.262 57.062 56.287 -0.813 0.000 1.045 116 K CB -0.183 31.550 32.500 -1.279 0.000 0.902 116 K HN 0.688 nan 8.250 nan 0.000 0.478 117 G N 2.497 111.217 108.800 -0.133 0.000 2.179 117 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.260 117 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.260 117 G C 0.197 175.078 174.900 -0.031 0.000 0.977 117 G CA 0.665 45.729 45.100 -0.060 0.000 0.641 117 G HN 0.889 nan 8.290 nan 0.000 0.533 118 T N -2.187 112.355 114.554 -0.021 0.000 2.897 118 T HA 0.544 4.891 4.350 -0.004 0.000 0.278 118 T C -0.047 174.702 174.700 0.082 0.000 0.981 118 T CA 0.279 62.396 62.100 0.028 0.000 0.973 118 T CB 1.947 70.841 68.868 0.044 0.000 1.092 118 T HN 0.087 nan 8.240 nan 0.000 0.543 119 D N 1.221 121.672 120.400 0.085 0.000 2.498 119 D HA 0.114 4.752 4.640 -0.004 0.000 0.229 119 D C 1.599 178.004 176.300 0.175 0.000 1.188 119 D CA -0.285 53.773 54.000 0.096 0.000 1.028 119 D CB -0.325 40.503 40.800 0.046 0.000 1.087 119 D HN 0.522 nan 8.370 nan 0.000 0.510 120 V N 1.392 121.456 119.914 0.250 0.000 2.759 120 V HA -0.206 3.911 4.120 -0.004 0.000 0.256 120 V C 2.028 178.359 176.094 0.395 0.000 1.080 120 V CA 1.318 63.875 62.300 0.429 0.000 1.101 120 V CB -0.846 31.185 31.823 0.346 0.000 0.698 120 V HN 0.428 nan 8.190 nan 0.000 0.477 121 Q N 0.623 120.558 119.800 0.224 0.000 2.234 121 Q HA -0.134 4.203 4.340 -0.004 0.000 0.206 121 Q C 2.311 178.374 176.000 0.104 0.000 0.980 121 Q CA 1.795 57.693 55.803 0.160 0.000 0.869 121 Q CB -0.481 28.319 28.738 0.104 0.000 0.912 121 Q HN 0.790 nan 8.270 nan 0.000 0.436 122 A N -0.084 122.748 122.820 0.020 0.000 1.958 122 A HA -0.228 4.090 4.320 -0.004 0.000 0.221 122 A C 1.439 178.881 177.584 -0.236 0.000 1.178 122 A CA 1.612 53.550 52.037 -0.165 0.000 0.642 122 A CB -1.197 17.607 19.000 -0.327 0.000 0.816 122 A HN 0.681 nan 8.150 nan 0.000 0.453 123 W N -0.153 121.206 121.300 0.097 0.000 2.465 123 W HA 0.018 4.674 4.660 -0.006 0.000 0.268 123 W C 1.876 178.444 176.519 0.082 0.000 1.242 123 W CA 1.030 58.441 57.345 0.110 0.000 1.248 123 W CB -0.208 29.338 29.460 0.143 0.000 1.118 123 W HN 0.568 nan 8.180 nan 0.000 0.587 124 I N -2.942 117.765 120.570 0.227 0.000 4.139 124 I HA 0.305 4.472 4.170 -0.004 0.000 0.335 124 I C 0.856 177.020 176.117 0.079 0.000 1.327 124 I CA -0.358 61.030 61.300 0.145 0.000 1.112 124 I CB -0.184 37.905 38.000 0.148 0.000 1.058 124 I HN -0.358 nan 8.210 nan 0.000 0.396 125 R N 2.317 122.846 120.500 0.049 0.000 2.489 125 R HA 0.359 4.696 4.340 -0.004 0.000 0.287 125 R C 1.052 177.359 176.300 0.012 0.000 1.053 125 R CA 1.007 57.119 56.100 0.019 0.000 1.036 125 R CB 0.554 30.851 30.300 -0.006 0.000 0.966 125 R HN 0.589 nan 8.270 nan 0.000 0.432 126 G N 1.683 110.491 108.800 0.013 0.000 2.176 126 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.232 126 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.232 126 G C 0.010 174.920 174.900 0.016 0.000 0.986 126 G CA -0.307 44.799 45.100 0.010 0.000 0.643 126 G HN 0.619 nan 8.290 nan 0.000 0.522 127 c N 1.649 120.263 118.600 0.024 0.000 2.358 127 c HA 0.727 5.294 4.570 -0.004 0.000 0.342 127 c C 0.807 174.909 174.090 0.020 0.000 1.234 127 c CA -1.090 55.254 56.329 0.024 0.000 1.969 127 c CB 1.192 43.722 42.510 0.034 0.000 2.346 127 c HN 0.383 nan 8.230 nan 0.000 0.525 128 R N 2.546 123.055 120.500 0.015 0.000 2.308 128 R HA 0.423 4.760 4.340 -0.004 0.000 0.325 128 R C -0.600 175.707 176.300 0.011 0.000 1.161 128 R CA -0.236 55.871 56.100 0.012 0.000 1.022 128 R CB 0.127 30.432 30.300 0.008 0.000 1.091 128 R HN 0.500 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502