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 4lyo_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 0.000 176.582 176.600 -0.030 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.344 32.500 -0.259 0.000 1.064 2 V N 4.925 124.810 119.914 -0.048 0.000 2.333 2 V HA 0.403 4.516 4.120 -0.011 0.000 0.274 2 V C -0.149 175.946 176.094 0.002 0.000 1.028 2 V CA -0.508 61.833 62.300 0.067 0.000 0.851 2 V CB 0.135 32.004 31.823 0.077 0.000 1.000 2 V HN 0.536 nan 8.190 nan 0.000 0.456 3 F N 2.421 122.391 119.950 0.033 0.000 2.403 3 F HA 0.615 5.144 4.527 0.003 0.000 0.320 3 F C 1.274 177.001 175.800 -0.123 0.000 1.176 3 F CA 0.500 58.455 58.000 -0.076 0.000 1.206 3 F CB 0.782 39.672 39.000 -0.184 0.000 1.235 3 F HN 0.540 nan 8.300 nan 0.000 0.565 4 G N 0.614 109.453 108.800 0.065 0.000 2.462 4 G HA2 0.298 4.251 3.960 -0.011 0.000 0.319 4 G HA3 0.298 4.251 3.960 -0.011 0.000 0.319 4 G C 0.554 175.300 174.900 -0.256 0.000 1.171 4 G CA -0.632 44.452 45.100 -0.026 0.000 0.920 4 G HN 0.717 nan 8.290 nan 0.000 0.499 5 R N -0.285 120.076 120.500 -0.231 0.000 2.082 5 R HA -0.132 4.201 4.340 -0.011 0.000 0.234 5 R C 2.352 178.556 176.300 -0.161 0.000 1.136 5 R CA 2.264 58.193 56.100 -0.285 0.000 0.935 5 R CB -0.667 29.694 30.300 0.102 0.000 0.842 5 R HN 0.537 nan 8.270 nan 0.000 0.430 6 c N 0.484 119.057 118.600 -0.045 0.000 2.435 6 c HA -0.017 4.546 4.570 -0.011 0.000 0.279 6 c C 2.514 176.594 174.090 -0.018 0.000 1.321 6 c CA 0.657 56.977 56.329 -0.015 0.000 1.752 6 c CB -0.774 41.742 42.510 0.011 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.639 120.839 120.200 -0.001 0.000 2.077 7 E HA -0.225 4.118 4.350 -0.011 0.000 0.193 7 E C 2.039 178.689 176.600 0.083 0.000 0.989 7 E CA 1.031 57.481 56.400 0.083 0.000 0.800 7 E CB -0.134 29.654 29.700 0.147 0.000 0.746 7 E HN 0.532 nan 8.360 nan 0.000 0.452 8 L N 0.605 121.778 121.223 -0.084 0.000 2.072 8 L HA 0.031 4.365 4.340 -0.011 0.000 0.205 8 L C 2.255 178.961 176.870 -0.273 0.000 1.079 8 L CA 1.904 56.501 54.840 -0.406 0.000 0.752 8 L CB -0.568 41.098 42.059 -0.656 0.000 0.906 8 L HN 0.156 nan 8.230 nan 0.000 0.436 9 A N -0.266 122.454 122.820 -0.167 0.000 1.908 9 A HA -0.179 4.134 4.320 -0.011 0.000 0.218 9 A C 2.433 179.983 177.584 -0.057 0.000 1.181 9 A CA 2.005 53.993 52.037 -0.080 0.000 0.627 9 A CB -1.166 17.826 19.000 -0.014 0.000 0.818 9 A HN 0.573 nan 8.150 nan 0.000 0.445 10 A N -0.466 122.331 122.820 -0.039 0.000 1.897 10 A HA 0.266 4.580 4.320 -0.011 0.000 0.215 10 A C 2.468 180.044 177.584 -0.013 0.000 1.181 10 A CA 1.785 53.813 52.037 -0.015 0.000 0.620 10 A CB -0.899 18.105 19.000 0.005 0.000 0.821 10 A HN 1.050 nan 8.150 nan 0.000 0.443 11 A N -0.757 122.051 122.820 -0.020 0.000 1.969 11 A HA -0.037 4.277 4.320 -0.011 0.000 0.218 11 A C 2.199 179.800 177.584 0.028 0.000 1.169 11 A CA 1.665 53.721 52.037 0.031 0.000 0.635 11 A CB -0.463 18.527 19.000 -0.016 0.000 0.810 11 A HN 0.523 nan 8.150 nan 0.000 0.445 12 M N -1.174 118.357 119.600 -0.114 0.000 2.236 12 M HA -0.052 4.421 4.480 -0.011 0.000 0.266 12 M C 2.222 178.454 176.300 -0.113 0.000 1.070 12 M CA 1.513 56.712 55.300 -0.170 0.000 1.137 12 M CB -0.142 32.316 32.600 -0.238 0.000 1.378 12 M HN 0.427 nan 8.290 nan 0.000 0.426 13 K N 0.636 120.997 120.400 -0.066 0.000 2.026 13 K HA -0.204 4.109 4.320 -0.011 0.000 0.208 13 K C 2.125 178.697 176.600 -0.047 0.000 1.048 13 K CA 1.479 57.739 56.287 -0.044 0.000 0.929 13 K CB -0.119 32.370 32.500 -0.018 0.000 0.713 13 K HN 0.154 nan 8.250 nan 0.000 0.439 14 R N -0.283 120.191 120.500 -0.043 0.000 2.159 14 R HA -0.149 4.184 4.340 -0.011 0.000 0.237 14 R C 1.004 177.205 176.300 -0.166 0.000 1.131 14 R CA 1.721 57.764 56.100 -0.095 0.000 0.982 14 R CB -0.135 30.106 30.300 -0.098 0.000 0.868 14 R HN 0.369 nan 8.270 nan 0.000 0.453 15 H N -1.464 117.525 119.070 -0.135 0.000 2.526 15 H HA 0.230 4.778 4.556 -0.013 0.000 0.274 15 H C 0.616 175.823 175.328 -0.202 0.000 0.999 15 H CA 0.694 56.642 56.048 -0.167 0.000 1.157 15 H CB 0.943 30.583 29.762 -0.204 0.000 1.407 15 H HN 0.512 nan 8.280 nan 0.000 0.568 16 G N 0.634 109.384 108.800 -0.083 0.000 2.182 16 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.248 16 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.248 16 G C 0.762 175.563 174.900 -0.165 0.000 1.042 16 G CA 0.422 45.467 45.100 -0.092 0.000 0.775 16 G HN 0.454 nan 8.290 nan 0.000 0.501 17 L N -0.507 120.559 121.223 -0.261 0.000 2.416 17 L HA 0.184 4.517 4.340 -0.011 0.000 0.216 17 L C 1.303 178.097 176.870 -0.127 0.000 1.098 17 L CA 0.025 54.584 54.840 -0.469 0.000 0.840 17 L CB 0.030 41.513 42.059 -0.960 0.000 0.981 17 L HN 0.250 nan 8.230 nan 0.000 0.462 18 D N 1.670 122.069 120.400 -0.001 0.000 2.426 18 D HA -0.116 4.517 4.640 -0.011 0.000 0.261 18 D C 0.557 176.960 176.300 0.172 0.000 1.245 18 D CA 0.681 54.755 54.000 0.123 0.000 0.917 18 D CB 0.091 40.936 40.800 0.075 0.000 1.123 18 D HN 0.114 nan 8.370 nan 0.000 0.508 19 N N 2.330 121.184 118.700 0.257 0.000 2.800 19 N HA -0.312 4.421 4.740 -0.011 0.000 0.250 19 N C -0.583 175.065 175.510 0.230 0.000 1.078 19 N CA 0.350 53.527 53.050 0.211 0.000 0.804 19 N CB -1.640 36.913 38.487 0.109 0.000 1.135 19 N HN 0.563 nan 8.380 nan 0.000 0.565 20 Y N 1.710 122.135 120.300 0.208 0.000 2.632 20 Y HA 0.128 4.672 4.550 -0.010 0.000 0.329 20 Y C 1.450 177.527 175.900 0.295 0.000 1.174 20 Y CA 0.775 58.974 58.100 0.165 0.000 1.469 20 Y CB 0.336 38.818 38.460 0.036 0.000 1.242 20 Y HN 0.146 nan 8.280 nan 0.000 0.540 21 R N 3.785 124.042 120.500 -0.404 0.000 3.863 21 R HA -0.220 4.113 4.340 -0.011 0.000 0.313 21 R C 0.913 177.192 176.300 -0.035 0.000 1.202 21 R CA 1.316 57.296 56.100 -0.199 0.000 0.852 21 R CB -1.621 28.673 30.300 -0.010 0.000 1.292 21 R HN 1.496 nan 8.270 nan 0.000 0.519 22 G N -3.104 105.671 108.800 -0.042 0.000 2.194 22 G HA2 -0.358 3.595 3.960 -0.011 0.000 0.236 22 G HA3 -0.358 3.595 3.960 -0.011 0.000 0.236 22 G C -0.198 174.574 174.900 -0.213 0.000 0.987 22 G CA 0.161 45.166 45.100 -0.158 0.000 0.635 22 G HN 0.324 nan 8.290 nan 0.000 0.520 23 Y N 2.871 123.216 120.300 0.075 0.000 2.425 23 Y HA 0.525 5.068 4.550 -0.011 0.000 0.347 23 Y C 1.325 177.318 175.900 0.155 0.000 0.976 23 Y CA -0.148 57.952 58.100 0.001 0.000 1.190 23 Y CB 1.033 39.314 38.460 -0.298 0.000 1.136 23 Y HN 0.372 nan 8.280 nan 0.000 0.517 24 S N 2.243 118.065 115.700 0.204 0.000 2.587 24 S HA -0.011 4.453 4.470 -0.011 0.000 0.260 24 S C 1.166 175.945 174.600 0.299 0.000 1.353 24 S CA -0.712 57.621 58.200 0.221 0.000 0.995 24 S CB 0.693 63.982 63.200 0.148 0.000 0.912 24 S HN 0.715 nan 8.310 nan 0.000 0.568 25 L N 2.170 123.563 121.223 0.283 0.000 2.013 25 L HA 0.064 4.397 4.340 -0.011 0.000 0.212 25 L C 2.603 179.617 176.870 0.240 0.000 1.073 25 L CA 2.502 57.519 54.840 0.296 0.000 0.753 25 L CB -1.688 40.474 42.059 0.172 0.000 0.890 25 L HN 1.020 nan 8.230 nan 0.000 0.432 26 G N -0.937 107.988 108.800 0.209 0.000 2.485 26 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.221 26 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.221 26 G C 1.493 176.475 174.900 0.137 0.000 1.115 26 G CA 0.943 46.186 45.100 0.240 0.000 0.751 26 G HN 0.487 nan 8.290 nan 0.000 0.567 27 N N 0.120 118.867 118.700 0.079 0.000 2.106 27 N HA -0.103 4.631 4.740 -0.011 0.000 0.188 27 N C 1.993 177.320 175.510 -0.306 0.000 1.029 27 N CA 1.198 54.217 53.050 -0.052 0.000 0.848 27 N CB -0.302 38.053 38.487 -0.220 0.000 1.007 27 N HN 0.605 nan 8.380 nan 0.000 0.423 28 W N 1.178 122.376 121.300 -0.170 0.000 2.388 28 W HA -0.035 4.618 4.660 -0.011 0.000 0.294 28 W C 2.335 178.673 176.519 -0.301 0.000 1.212 28 W CA 0.082 57.243 57.345 -0.307 0.000 1.271 28 W CB -0.617 28.683 29.460 -0.266 0.000 1.126 28 W HN -0.185 nan 8.180 nan 0.000 0.535 29 V N -0.509 119.386 119.914 -0.031 0.000 2.323 29 V HA -0.307 3.806 4.120 -0.011 0.000 0.244 29 V C 2.191 178.009 176.094 -0.461 0.000 1.041 29 V CA 1.689 63.914 62.300 -0.124 0.000 1.025 29 V CB -1.182 30.641 31.823 0.000 0.000 0.656 29 V HN 0.411 nan 8.190 nan 0.000 0.451 30 c N 0.619 118.739 118.600 -0.800 0.000 2.413 30 c HA -0.180 4.383 4.570 -0.011 0.000 0.276 30 c C 3.103 176.780 174.090 -0.689 0.000 1.236 30 c CA 1.082 56.604 56.329 -1.344 0.000 1.735 30 c CB -1.235 40.782 42.510 -0.821 0.000 2.031 30 c HN 0.585 nan 8.230 nan 0.000 0.474 31 A N 0.407 123.030 122.820 -0.328 0.000 1.883 31 A HA 0.043 4.356 4.320 -0.011 0.000 0.217 31 A C 2.510 179.940 177.584 -0.256 0.000 1.186 31 A CA 2.544 54.453 52.037 -0.214 0.000 0.624 31 A CB -1.283 17.486 19.000 -0.384 0.000 0.822 31 A HN 0.909 nan 8.150 nan 0.000 0.444 32 A N -0.190 122.474 122.820 -0.259 0.000 1.902 32 A HA -0.161 4.152 4.320 -0.011 0.000 0.217 32 A C 2.067 179.492 177.584 -0.264 0.000 1.181 32 A CA 2.452 54.403 52.037 -0.142 0.000 0.623 32 A CB -0.461 18.543 19.000 0.007 0.000 0.818 32 A HN 0.496 nan 8.150 nan 0.000 0.443 33 K N -0.526 119.522 120.400 -0.587 0.000 2.020 33 K HA -0.146 4.167 4.320 -0.011 0.000 0.212 33 K C 1.322 177.457 176.600 -0.774 0.000 1.050 33 K CA 2.035 57.604 56.287 -1.197 0.000 0.929 33 K CB -0.671 30.901 32.500 -1.547 0.000 0.714 33 K HN 0.352 nan 8.250 nan 0.000 0.443 34 F N 1.153 120.919 119.950 -0.307 0.000 2.558 34 F HA 0.096 4.618 4.527 -0.010 0.000 0.298 34 F C 2.078 177.821 175.800 -0.096 0.000 1.119 34 F CA 0.613 58.516 58.000 -0.162 0.000 1.451 34 F CB -0.127 38.805 39.000 -0.113 0.000 1.091 34 F HN 0.125 nan 8.300 nan 0.000 0.563 35 E N -0.368 119.847 120.200 0.026 0.000 2.075 35 E HA -0.022 4.321 4.350 -0.011 0.000 0.190 35 E C 1.842 178.465 176.600 0.037 0.000 0.969 35 E CA 1.530 57.969 56.400 0.066 0.000 0.815 35 E CB -0.208 29.538 29.700 0.076 0.000 0.776 35 E HN 0.382 nan 8.360 nan 0.000 0.457 36 S N -1.014 114.677 115.700 -0.014 0.000 2.787 36 S HA 0.131 4.594 4.470 -0.011 0.000 0.255 36 S C 0.330 174.916 174.600 -0.024 0.000 1.051 36 S CA 0.151 58.357 58.200 0.010 0.000 1.124 36 S CB 0.062 63.292 63.200 0.050 0.000 1.104 36 S HN 0.184 nan 8.310 nan 0.000 0.623 37 N N 1.043 119.653 118.700 -0.149 0.000 2.735 37 N HA -0.215 4.519 4.740 -0.011 0.000 0.248 37 N C -0.510 174.929 175.510 -0.119 0.000 1.083 37 N CA 0.814 53.709 53.050 -0.257 0.000 0.703 37 N CB -1.899 36.526 38.487 -0.104 0.000 1.005 37 N HN 0.448 nan 8.380 nan 0.000 0.550 38 F N -3.852 116.092 119.950 -0.011 0.000 3.006 38 F HA -0.283 4.237 4.527 -0.012 0.000 0.289 38 F C 0.696 176.570 175.800 0.124 0.000 0.772 38 F CA 0.962 58.987 58.000 0.043 0.000 1.162 38 F CB -2.130 36.918 39.000 0.080 0.000 1.382 38 F HN 0.456 nan 8.300 nan 0.000 0.406 39 N N 0.731 119.570 118.700 0.232 0.000 2.425 39 N HA 0.325 5.058 4.740 -0.011 0.000 0.268 39 N C 1.135 176.745 175.510 0.166 0.000 0.991 39 N CA 0.515 53.675 53.050 0.183 0.000 0.931 39 N CB 1.282 39.838 38.487 0.114 0.000 1.130 39 N HN 0.169 nan 8.380 nan 0.000 0.493 40 T N 0.822 115.489 114.554 0.188 0.000 2.962 40 T HA -0.130 4.214 4.350 -0.011 0.000 0.270 40 T C 1.003 175.778 174.700 0.125 0.000 1.088 40 T CA 1.210 63.407 62.100 0.161 0.000 1.127 40 T CB -0.110 68.865 68.868 0.179 0.000 0.883 40 T HN 0.596 nan 8.240 nan 0.000 0.493 41 Q N 0.832 120.695 119.800 0.106 0.000 2.403 41 Q HA 0.454 4.788 4.340 -0.011 0.000 0.203 41 Q C 0.811 176.864 176.000 0.088 0.000 0.932 41 Q CA -0.202 55.658 55.803 0.096 0.000 0.945 41 Q CB 0.109 28.891 28.738 0.073 0.000 1.045 41 Q HN 0.700 nan 8.270 nan 0.000 0.511 42 A N 1.731 124.600 122.820 0.082 0.000 2.511 42 A HA 0.278 4.591 4.320 -0.011 0.000 0.242 42 A C 0.374 177.974 177.584 0.027 0.000 1.069 42 A CA 0.266 52.335 52.037 0.053 0.000 0.763 42 A CB 0.154 19.184 19.000 0.051 0.000 1.001 42 A HN 0.223 nan 8.150 nan 0.000 0.498 43 T N 0.403 114.941 114.554 -0.026 0.000 2.912 43 T HA 0.683 5.026 4.350 -0.011 0.000 0.299 43 T C -0.999 173.626 174.700 -0.125 0.000 1.052 43 T CA -1.061 60.951 62.100 -0.146 0.000 0.996 43 T CB 1.524 70.297 68.868 -0.159 0.000 1.070 43 T HN 0.569 nan 8.240 nan 0.000 0.465 44 N N 1.144 119.739 118.700 -0.174 0.000 2.397 44 N HA 0.381 5.114 4.740 -0.011 0.000 0.291 44 N C -1.278 174.163 175.510 -0.116 0.000 1.065 44 N CA -0.727 52.264 53.050 -0.099 0.000 0.884 44 N CB 2.927 41.388 38.487 -0.044 0.000 1.551 44 N HN 0.572 nan 8.380 nan 0.000 0.487 45 R N 1.318 121.772 120.500 -0.077 0.000 2.357 45 R HA 0.329 4.663 4.340 -0.011 0.000 0.296 45 R C -0.581 175.702 176.300 -0.029 0.000 1.052 45 R CA -0.102 55.963 56.100 -0.058 0.000 0.988 45 R CB 0.285 30.562 30.300 -0.038 0.000 1.025 45 R HN 0.548 nan 8.270 nan 0.000 0.469 46 N N -0.113 118.576 118.700 -0.018 0.000 2.472 46 N HA 0.147 4.881 4.740 -0.011 0.000 0.289 46 N C 0.574 176.085 175.510 0.001 0.000 1.156 46 N CA -0.186 52.864 53.050 -0.001 0.000 0.940 46 N CB 1.581 40.076 38.487 0.013 0.000 1.200 46 N HN 0.756 nan 8.380 nan 0.000 0.511 47 T N -2.256 112.302 114.554 0.006 0.000 2.759 47 T HA -0.232 4.111 4.350 -0.011 0.000 0.269 47 T C 1.143 175.846 174.700 0.003 0.000 1.042 47 T CA 1.581 63.684 62.100 0.005 0.000 1.140 47 T CB -0.394 68.479 68.868 0.009 0.000 0.864 47 T HN 0.699 nan 8.240 nan 0.000 0.455 48 D N 1.060 121.464 120.400 0.006 0.000 2.363 48 D HA 0.203 4.836 4.640 -0.011 0.000 0.226 48 D C 1.697 177.990 176.300 -0.011 0.000 1.020 48 D CA 0.797 54.797 54.000 -0.000 0.000 0.892 48 D CB -0.777 40.027 40.800 0.007 0.000 0.900 48 D HN 0.716 nan 8.370 nan 0.000 0.531 49 G N -0.133 108.662 108.800 -0.008 0.000 2.213 49 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.236 49 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.236 49 G C 0.468 175.364 174.900 -0.008 0.000 0.991 49 G CA 0.361 45.454 45.100 -0.011 0.000 0.629 49 G HN 0.817 nan 8.290 nan 0.000 0.517 50 S N -0.229 115.466 115.700 -0.008 0.000 2.655 50 S HA 0.780 5.243 4.470 -0.011 0.000 0.265 50 S C -0.004 174.601 174.600 0.008 0.000 1.240 50 S CA 0.695 58.899 58.200 0.007 0.000 0.986 50 S CB 2.046 65.245 63.200 -0.002 0.000 0.985 50 S HN 0.748 nan 8.310 nan 0.000 0.562 51 T N 1.052 115.618 114.554 0.021 0.000 2.906 51 T HA 0.502 4.845 4.350 -0.011 0.000 0.295 51 T C -1.662 172.924 174.700 -0.189 0.000 1.061 51 T CA -0.766 61.252 62.100 -0.138 0.000 1.000 51 T CB 1.473 70.173 68.868 -0.280 0.000 1.103 51 T HN 0.634 nan 8.240 nan 0.000 0.486 52 D N 1.170 121.403 120.400 -0.278 0.000 2.168 52 D HA 0.432 5.066 4.640 -0.011 0.000 0.246 52 D C -1.019 175.081 176.300 -0.333 0.000 1.050 52 D CA -0.093 53.830 54.000 -0.128 0.000 0.857 52 D CB 1.311 42.108 40.800 -0.005 0.000 1.169 52 D HN 0.426 nan 8.370 nan 0.000 0.453 53 Y N 0.219 120.582 120.300 0.106 0.000 2.376 53 Y HA 0.508 5.050 4.550 -0.013 0.000 0.340 53 Y C 1.108 177.064 175.900 0.094 0.000 0.965 53 Y CA -0.369 57.785 58.100 0.090 0.000 1.078 53 Y CB 2.171 40.681 38.460 0.082 0.000 1.193 53 Y HN 0.656 nan 8.280 nan 0.000 0.452 54 G N 1.766 110.699 108.800 0.223 0.000 2.725 54 G HA2 -0.297 3.657 3.960 -0.011 0.000 0.220 54 G HA3 -0.297 3.657 3.960 -0.011 0.000 0.220 54 G C 0.455 175.428 174.900 0.121 0.000 1.357 54 G CA -0.078 45.119 45.100 0.162 0.000 0.866 54 G HN 0.765 nan 8.290 nan 0.000 0.548 55 I N -0.949 119.678 120.570 0.094 0.000 2.194 55 I HA -0.061 4.102 4.170 -0.011 0.000 0.246 55 I C 2.089 178.228 176.117 0.035 0.000 1.093 55 I CA 1.830 63.166 61.300 0.060 0.000 1.355 55 I CB -0.096 37.906 38.000 0.002 0.000 1.046 55 I HN 0.381 nan 8.210 nan 0.000 0.413 56 L N 0.722 121.981 121.223 0.060 0.000 2.769 56 L HA 0.242 4.575 4.340 -0.011 0.000 0.240 56 L C 0.294 177.362 176.870 0.330 0.000 1.163 56 L CA 0.284 55.180 54.840 0.093 0.000 0.962 56 L CB -0.997 41.086 42.059 0.040 0.000 1.258 56 L HN 0.325 nan 8.230 nan 0.000 0.513 57 Q N 0.658 120.600 119.800 0.236 0.000 2.447 57 Q HA -0.209 4.124 4.340 -0.011 0.000 0.348 57 Q C 0.017 176.179 176.000 0.269 0.000 1.421 57 Q CA 0.775 56.716 55.803 0.231 0.000 0.978 57 Q CB -1.601 27.260 28.738 0.205 0.000 1.191 57 Q HN 0.405 nan 8.270 nan 0.000 0.371 58 I N 1.099 121.835 120.570 0.277 0.000 2.441 58 I HA 0.073 4.236 4.170 -0.011 0.000 0.287 58 I C 1.317 177.636 176.117 0.336 0.000 1.049 58 I CA -0.048 61.406 61.300 0.256 0.000 1.381 58 I CB 0.593 38.725 38.000 0.221 0.000 1.409 58 I HN 0.188 nan 8.210 nan 0.000 0.523 59 N N 3.869 122.791 118.700 0.370 0.000 2.520 59 N HA -0.013 4.720 4.740 -0.011 0.000 0.273 59 N C 1.034 176.768 175.510 0.374 0.000 1.155 59 N CA -0.051 53.221 53.050 0.369 0.000 0.967 59 N CB 1.166 39.870 38.487 0.362 0.000 1.092 59 N HN 0.721 nan 8.380 nan 0.000 0.457 60 S N 3.275 119.140 115.700 0.275 0.000 2.561 60 S HA -0.064 4.399 4.470 -0.011 0.000 0.225 60 S C 1.695 176.267 174.600 -0.046 0.000 0.977 60 S CA 0.299 58.601 58.200 0.171 0.000 0.926 60 S CB 0.059 63.416 63.200 0.262 0.000 0.769 60 S HN 0.681 nan 8.310 nan 0.000 0.533 61 R N -0.399 120.003 120.500 -0.164 0.000 2.093 61 R HA 0.072 4.405 4.340 -0.011 0.000 0.224 61 R C 1.217 176.954 176.300 -0.938 0.000 1.101 61 R CA 1.572 57.343 56.100 -0.549 0.000 0.979 61 R CB -0.067 29.849 30.300 -0.641 0.000 0.877 61 R HN 0.613 nan 8.270 nan 0.000 0.441 62 W N -2.354 118.758 121.300 -0.313 0.000 2.952 62 W HA 0.228 4.880 4.660 -0.012 0.000 0.251 62 W C 1.400 177.421 176.519 -0.829 0.000 1.144 62 W CA -0.629 56.281 57.345 -0.724 0.000 1.551 62 W CB -0.414 28.276 29.460 -1.284 0.000 0.978 62 W HN -0.004 nan 8.180 nan 0.000 0.648 63 W N 0.471 121.898 121.300 0.212 0.000 2.525 63 W HA 0.164 4.818 4.660 -0.011 0.000 0.288 63 W C 1.118 177.675 176.519 0.064 0.000 1.200 63 W CA 0.580 58.004 57.345 0.132 0.000 1.349 63 W CB -0.745 28.790 29.460 0.125 0.000 1.102 63 W HN -0.282 nan 8.180 nan 0.000 0.558 64 c N -0.484 118.236 118.600 0.199 0.000 2.973 64 c HA 0.695 5.258 4.570 -0.011 0.000 0.329 64 c C -0.485 173.599 174.090 -0.010 0.000 1.327 64 c CA -1.316 55.059 56.329 0.077 0.000 1.632 64 c CB 0.968 43.502 42.510 0.039 0.000 2.098 64 c HN 0.201 nan 8.230 nan 0.000 0.469 65 N N 0.684 119.353 118.700 -0.052 0.000 2.417 65 N HA 0.463 5.196 4.740 -0.011 0.000 0.274 65 N C -0.215 175.234 175.510 -0.102 0.000 0.987 65 N CA -0.152 52.858 53.050 -0.067 0.000 0.912 65 N CB 1.122 39.577 38.487 -0.055 0.000 1.177 65 N HN 0.860 nan 8.380 nan 0.000 0.490 66 D N 2.147 122.501 120.400 -0.077 0.000 2.469 66 D HA 0.188 4.821 4.640 -0.011 0.000 0.215 66 D C 0.849 177.135 176.300 -0.024 0.000 1.154 66 D CA 0.009 53.962 54.000 -0.078 0.000 0.832 66 D CB -0.439 40.346 40.800 -0.024 0.000 1.008 66 D HN 0.697 nan 8.370 nan 0.000 0.506 67 G N 2.202 110.985 108.800 -0.029 0.000 2.225 67 G HA2 -0.361 3.592 3.960 -0.011 0.000 0.267 67 G HA3 -0.361 3.592 3.960 -0.011 0.000 0.267 67 G C 0.676 175.570 174.900 -0.010 0.000 1.024 67 G CA 0.597 45.684 45.100 -0.022 0.000 0.784 67 G HN 0.702 nan 8.290 nan 0.000 0.507 68 R N -2.217 118.281 120.500 -0.004 0.000 2.452 68 R HA 0.250 4.583 4.340 -0.011 0.000 0.345 68 R C -0.311 175.983 176.300 -0.010 0.000 0.798 68 R CA 0.227 56.327 56.100 -0.000 0.000 1.050 68 R CB -0.122 30.190 30.300 0.020 0.000 1.726 68 R HN 0.168 nan 8.270 nan 0.000 0.510 69 T N 4.342 118.880 114.554 -0.027 0.000 2.977 69 T HA 0.363 4.706 4.350 -0.011 0.000 0.346 69 T C -2.572 172.074 174.700 -0.090 0.000 1.140 69 T CA -1.387 60.681 62.100 -0.054 0.000 1.040 69 T CB 1.754 70.587 68.868 -0.059 0.000 1.046 69 T HN 0.101 nan 8.240 nan 0.000 0.494 70 P HA 0.253 nan 4.420 nan 0.000 0.269 70 P C 0.890 178.106 177.300 -0.139 0.000 1.215 70 P CA 0.296 63.341 63.100 -0.092 0.000 0.780 70 P CB 0.634 32.293 31.700 -0.068 0.000 0.898 71 G N 0.674 109.385 108.800 -0.148 0.000 2.153 71 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.252 71 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.252 71 G C 0.342 175.050 174.900 -0.321 0.000 0.994 71 G CA 0.297 45.272 45.100 -0.207 0.000 0.698 71 G HN 0.810 nan 8.290 nan 0.000 0.521 72 S N -0.790 114.753 115.700 -0.263 0.000 2.531 72 S HA 0.495 4.958 4.470 -0.011 0.000 0.279 72 S C 1.579 176.018 174.600 -0.268 0.000 1.305 72 S CA -0.018 58.003 58.200 -0.299 0.000 1.058 72 S CB 0.657 63.748 63.200 -0.182 0.000 0.899 72 S HN 0.445 nan 8.310 nan 0.000 0.493 73 R N 3.011 123.315 120.500 -0.326 0.000 2.308 73 R HA 0.204 4.538 4.340 -0.011 0.000 0.202 73 R C 0.513 176.737 176.300 -0.126 0.000 0.898 73 R CA 0.153 56.137 56.100 -0.194 0.000 1.046 73 R CB -0.217 30.002 30.300 -0.135 0.000 1.026 73 R HN 0.933 nan 8.270 nan 0.000 0.512 74 N N 1.351 119.973 118.700 -0.130 0.000 2.699 74 N HA -0.192 4.541 4.740 -0.011 0.000 0.256 74 N C 0.301 175.808 175.510 -0.006 0.000 0.993 74 N CA -0.501 52.520 53.050 -0.049 0.000 0.759 74 N CB -0.101 38.364 38.487 -0.037 0.000 0.906 74 N HN 0.052 nan 8.380 nan 0.000 0.541 75 L N -0.397 120.809 121.223 -0.028 0.000 2.187 75 L HA -0.136 4.198 4.340 -0.011 0.000 0.213 75 L C 2.123 179.108 176.870 0.192 0.000 1.100 75 L CA 1.377 56.245 54.840 0.046 0.000 0.765 75 L CB -0.748 41.245 42.059 -0.110 0.000 0.904 75 L HN 0.611 nan 8.230 nan 0.000 0.437 76 c N -0.677 118.077 118.600 0.257 0.000 2.673 76 c HA 0.193 4.756 4.570 -0.011 0.000 0.274 76 c C 0.973 175.131 174.090 0.113 0.000 1.276 76 c CA -0.986 55.469 56.329 0.210 0.000 1.701 76 c CB -1.765 40.887 42.510 0.237 0.000 1.836 76 c HN 0.560 nan 8.230 nan 0.000 0.596 77 N N 1.566 120.315 118.700 0.082 0.000 2.666 77 N HA -0.184 4.550 4.740 -0.011 0.000 0.274 77 N C -0.724 174.804 175.510 0.031 0.000 1.043 77 N CA 0.942 54.017 53.050 0.042 0.000 0.782 77 N CB -0.589 37.918 38.487 0.033 0.000 0.912 77 N HN 0.670 nan 8.380 nan 0.000 0.556 78 I N 0.453 121.037 120.570 0.025 0.000 2.828 78 I HA 0.339 4.503 4.170 -0.011 0.000 0.295 78 I C -2.522 173.582 176.117 -0.022 0.000 1.459 78 I CA -1.768 59.536 61.300 0.007 0.000 1.015 78 I CB 2.833 40.846 38.000 0.021 0.000 1.345 78 I HN -0.120 nan 8.210 nan 0.000 0.449 79 P HA 0.163 nan 4.420 nan 0.000 0.279 79 P C 0.549 177.763 177.300 -0.143 0.000 1.239 79 P CA -0.187 62.862 63.100 -0.086 0.000 0.789 79 P CB 1.277 32.935 31.700 -0.070 0.000 0.933 80 c N 1.699 120.135 118.600 -0.274 0.000 2.411 80 c HA -0.136 4.428 4.570 -0.011 0.000 0.279 80 c C 2.932 176.765 174.090 -0.427 0.000 1.288 80 c CA 1.879 57.891 56.329 -0.530 0.000 1.764 80 c CB -1.928 39.808 42.510 -1.289 0.000 1.974 80 c HN 0.706 nan 8.230 nan 0.000 0.498 81 S N 1.725 117.262 115.700 -0.273 0.000 2.442 81 S HA -0.066 4.397 4.470 -0.011 0.000 0.236 81 S C 1.874 176.443 174.600 -0.052 0.000 1.007 81 S CA 1.209 59.340 58.200 -0.114 0.000 0.965 81 S CB -0.464 62.698 63.200 -0.063 0.000 0.773 81 S HN 0.661 nan 8.310 nan 0.000 0.504 82 A N 1.712 124.496 122.820 -0.060 0.000 2.067 82 A HA 0.245 4.558 4.320 -0.011 0.000 0.219 82 A C 2.073 179.655 177.584 -0.003 0.000 1.158 82 A CA 0.876 52.899 52.037 -0.023 0.000 0.661 82 A CB -0.679 18.308 19.000 -0.023 0.000 0.801 82 A HN 0.583 nan 8.150 nan 0.000 0.452 83 L N -0.876 120.346 121.223 -0.002 0.000 2.554 83 L HA 0.104 4.437 4.340 -0.011 0.000 0.226 83 L C 1.367 178.287 176.870 0.083 0.000 1.137 83 L CA 0.174 55.041 54.840 0.045 0.000 0.863 83 L CB -0.180 41.930 42.059 0.086 0.000 0.985 83 L HN 0.328 nan 8.230 nan 0.000 0.451 84 L N -1.309 119.962 121.223 0.080 0.000 2.640 84 L HA 0.143 4.476 4.340 -0.011 0.000 0.230 84 L C 1.315 178.232 176.870 0.079 0.000 1.123 84 L CA -0.157 54.746 54.840 0.104 0.000 0.900 84 L CB 0.221 42.353 42.059 0.122 0.000 1.146 84 L HN 0.106 nan 8.230 nan 0.000 0.484 85 S N -0.003 115.732 115.700 0.059 0.000 2.584 85 S HA -0.000 4.463 4.470 -0.011 0.000 0.270 85 S C 1.478 176.122 174.600 0.074 0.000 1.346 85 S CA 0.063 58.293 58.200 0.051 0.000 1.018 85 S CB 1.103 64.324 63.200 0.034 0.000 0.899 85 S HN 0.376 nan 8.310 nan 0.000 0.542 86 S N 1.326 117.063 115.700 0.062 0.000 2.561 86 S HA 0.020 4.483 4.470 -0.011 0.000 0.225 86 S C 0.166 174.844 174.600 0.131 0.000 0.977 86 S CA 0.299 58.543 58.200 0.074 0.000 0.926 86 S CB -0.410 62.786 63.200 -0.007 0.000 0.769 86 S HN 0.797 nan 8.310 nan 0.000 0.533 87 D N 1.735 122.192 120.400 0.094 0.000 2.373 87 D HA 0.261 4.895 4.640 -0.011 0.000 0.227 87 D C 0.896 177.209 176.300 0.022 0.000 1.091 87 D CA -0.849 53.203 54.000 0.087 0.000 0.840 87 D CB 0.660 41.498 40.800 0.063 0.000 1.060 87 D HN 0.353 nan 8.370 nan 0.000 0.502 88 I N 0.931 121.472 120.570 -0.050 0.000 3.550 88 I HA 0.000 4.164 4.170 -0.011 0.000 0.295 88 I C 0.923 176.832 176.117 -0.346 0.000 1.291 88 I CA -0.047 61.129 61.300 -0.207 0.000 1.298 88 I CB -0.398 37.399 38.000 -0.337 0.000 1.026 88 I HN 0.158 nan 8.210 nan 0.000 0.491 89 T N 1.898 116.282 114.554 -0.283 0.000 2.665 89 T HA -0.214 4.129 4.350 -0.011 0.000 0.268 89 T C 2.138 176.758 174.700 -0.133 0.000 1.035 89 T CA 2.096 64.070 62.100 -0.211 0.000 1.151 89 T CB -0.275 68.624 68.868 0.051 0.000 0.862 89 T HN 0.662 nan 8.240 nan 0.000 0.438 90 A N 0.997 123.771 122.820 -0.078 0.000 1.930 90 A HA -0.054 4.259 4.320 -0.011 0.000 0.217 90 A C 2.628 180.175 177.584 -0.061 0.000 1.175 90 A CA 1.830 53.838 52.037 -0.048 0.000 0.627 90 A CB -0.762 18.227 19.000 -0.017 0.000 0.815 90 A HN 0.428 nan 8.150 nan 0.000 0.443 91 S N -0.514 115.136 115.700 -0.083 0.000 2.355 91 S HA -0.116 4.347 4.470 -0.011 0.000 0.222 91 S C 1.938 176.452 174.600 -0.144 0.000 1.031 91 S CA 1.369 59.525 58.200 -0.073 0.000 0.993 91 S CB -0.449 62.709 63.200 -0.071 0.000 0.859 91 S HN 0.333 nan 8.310 nan 0.000 0.453 92 V N 3.002 122.767 119.914 -0.249 0.000 2.287 92 V HA -0.206 3.908 4.120 -0.011 0.000 0.248 92 V C 2.141 178.060 176.094 -0.292 0.000 1.053 92 V CA 1.754 63.846 62.300 -0.347 0.000 1.027 92 V CB -0.836 30.723 31.823 -0.442 0.000 0.646 92 V HN 0.406 nan 8.190 nan 0.000 0.447 93 N N -0.815 117.769 118.700 -0.195 0.000 2.166 93 N HA -0.170 4.563 4.740 -0.011 0.000 0.186 93 N C 1.797 177.242 175.510 -0.108 0.000 1.019 93 N CA 1.729 54.694 53.050 -0.142 0.000 0.856 93 N CB -0.833 37.611 38.487 -0.071 0.000 0.993 93 N HN 0.572 nan 8.380 nan 0.000 0.426 94 c N 0.598 119.154 118.600 -0.073 0.000 2.457 94 c HA 0.235 4.798 4.570 -0.011 0.000 0.278 94 c C 2.692 176.712 174.090 -0.118 0.000 1.309 94 c CA 0.785 57.092 56.329 -0.036 0.000 1.735 94 c CB -1.205 41.321 42.510 0.027 0.000 1.992 94 c HN 0.454 nan 8.230 nan 0.000 0.493 95 A N 0.472 123.233 122.820 -0.098 0.000 1.933 95 A HA -0.188 4.125 4.320 -0.011 0.000 0.218 95 A C 2.209 179.765 177.584 -0.046 0.000 1.175 95 A CA 1.802 53.847 52.037 0.014 0.000 0.628 95 A CB -0.577 18.400 19.000 -0.038 0.000 0.814 95 A HN 0.752 nan 8.150 nan 0.000 0.444 96 K N -0.186 120.071 120.400 -0.240 0.000 2.057 96 K HA -0.151 4.162 4.320 -0.011 0.000 0.207 96 K C 2.065 178.669 176.600 0.006 0.000 1.049 96 K CA 1.665 57.779 56.287 -0.288 0.000 0.931 96 K CB -0.167 32.017 32.500 -0.527 0.000 0.714 96 K HN 0.452 nan 8.250 nan 0.000 0.440 97 K N 0.661 121.040 120.400 -0.035 0.000 2.057 97 K HA -0.085 4.228 4.320 -0.011 0.000 0.206 97 K C 2.140 178.688 176.600 -0.087 0.000 1.050 97 K CA 1.210 57.509 56.287 0.020 0.000 0.935 97 K CB -0.149 32.402 32.500 0.086 0.000 0.715 97 K HN 0.103 nan 8.250 nan 0.000 0.439 98 I N 0.510 120.847 120.570 -0.388 0.000 2.179 98 I HA -0.260 3.903 4.170 -0.011 0.000 0.242 98 I C 2.358 178.348 176.117 -0.213 0.000 1.088 98 I CA 0.944 61.845 61.300 -0.665 0.000 1.357 98 I CB -0.289 37.081 38.000 -1.051 0.000 1.051 98 I HN -0.026 nan 8.210 nan 0.000 0.409 99 V N 0.025 119.966 119.914 0.044 0.000 2.759 99 V HA -0.217 3.896 4.120 -0.011 0.000 0.256 99 V C 2.247 178.442 176.094 0.167 0.000 1.080 99 V CA 2.112 64.519 62.300 0.177 0.000 1.101 99 V CB -0.108 31.991 31.823 0.459 0.000 0.698 99 V HN 0.388 nan 8.190 nan 0.000 0.477 100 S N -0.534 115.270 115.700 0.173 0.000 2.562 100 S HA -0.090 4.373 4.470 -0.011 0.000 0.221 100 S C 1.485 176.141 174.600 0.095 0.000 0.975 100 S CA 0.721 59.009 58.200 0.145 0.000 0.918 100 S CB -0.286 63.016 63.200 0.170 0.000 0.772 100 S HN 0.659 nan 8.310 nan 0.000 0.531 101 D N 1.546 121.991 120.400 0.075 0.000 2.239 101 D HA -0.100 4.534 4.640 -0.011 0.000 0.202 101 D C 1.602 177.928 176.300 0.044 0.000 0.993 101 D CA 1.640 55.682 54.000 0.071 0.000 0.874 101 D CB -0.297 40.531 40.800 0.046 0.000 0.922 101 D HN 0.540 nan 8.370 nan 0.000 0.464 102 G N -0.922 107.903 108.800 0.042 0.000 2.192 102 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.193 102 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.193 102 G C 0.847 175.765 174.900 0.030 0.000 0.999 102 G CA 0.212 45.332 45.100 0.033 0.000 0.659 102 G HN 0.381 nan 8.290 nan 0.000 0.503 103 N N 0.597 119.310 118.700 0.021 0.000 2.171 103 N HA 0.340 5.073 4.740 -0.011 0.000 0.212 103 N C 1.513 177.041 175.510 0.030 0.000 1.184 103 N CA 1.059 54.120 53.050 0.018 0.000 0.888 103 N CB 1.226 39.702 38.487 -0.018 0.000 1.038 103 N HN 1.096 nan 8.380 nan 0.000 0.517 104 G N 1.938 110.762 108.800 0.041 0.000 2.578 104 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.275 104 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.275 104 G C 0.635 175.398 174.900 -0.227 0.000 1.271 104 G CA 0.152 45.258 45.100 0.010 0.000 0.941 104 G HN 0.220 nan 8.290 nan 0.000 0.564 105 M N 1.449 120.635 119.600 -0.691 0.000 2.659 105 M HA 0.028 4.501 4.480 -0.011 0.000 0.243 105 M C 1.872 178.114 176.300 -0.097 0.000 1.111 105 M CA 0.402 55.243 55.300 -0.766 0.000 1.070 105 M CB -0.364 30.869 32.600 -2.279 0.000 1.525 105 M HN 0.460 nan 8.290 nan 0.000 0.517 106 N N 0.956 119.707 118.700 0.084 0.000 2.520 106 N HA -0.036 4.697 4.740 -0.011 0.000 0.185 106 N C 1.563 177.135 175.510 0.103 0.000 1.068 106 N CA 0.802 54.012 53.050 0.266 0.000 0.911 106 N CB 0.017 38.630 38.487 0.211 0.000 0.961 106 N HN 0.345 nan 8.380 nan 0.000 0.446 107 A N -0.146 122.630 122.820 -0.072 0.000 2.121 107 A HA -0.081 4.232 4.320 -0.011 0.000 0.218 107 A C 0.520 177.885 177.584 -0.364 0.000 1.154 107 A CA 0.439 52.289 52.037 -0.311 0.000 0.679 107 A CB -0.131 18.476 19.000 -0.655 0.000 0.795 107 A HN 0.260 nan 8.150 nan 0.000 0.458 108 W N -0.264 121.047 121.300 0.020 0.000 2.278 108 W HA 0.356 5.009 4.660 -0.011 0.000 0.317 108 W C 1.031 177.624 176.519 0.124 0.000 1.030 108 W CA -0.911 56.470 57.345 0.059 0.000 1.334 108 W CB 1.232 30.711 29.460 0.032 0.000 1.215 108 W HN 0.015 nan 8.180 nan 0.000 0.405 109 V N 4.788 124.840 119.914 0.229 0.000 2.392 109 V HA -0.306 3.807 4.120 -0.011 0.000 0.249 109 V C 1.952 178.133 176.094 0.145 0.000 1.059 109 V CA 3.071 65.463 62.300 0.154 0.000 1.051 109 V CB -0.284 31.594 31.823 0.091 0.000 0.658 109 V HN 0.573 nan 8.190 nan 0.000 0.455 110 A N -1.430 121.504 122.820 0.190 0.000 2.015 110 A HA -0.209 4.104 4.320 -0.011 0.000 0.219 110 A C 1.893 179.562 177.584 0.141 0.000 1.163 110 A CA 1.612 53.731 52.037 0.136 0.000 0.646 110 A CB -0.900 18.214 19.000 0.190 0.000 0.806 110 A HN 0.880 nan 8.150 nan 0.000 0.448 111 W N 0.473 121.822 121.300 0.081 0.000 2.407 111 W HA -0.061 4.592 4.660 -0.012 0.000 0.305 111 W C 2.342 178.874 176.519 0.022 0.000 1.196 111 W CA 1.614 58.970 57.345 0.019 0.000 1.311 111 W CB -0.201 29.233 29.460 -0.044 0.000 1.135 111 W HN 0.231 nan 8.180 nan 0.000 0.514 112 R N 0.228 120.741 120.500 0.020 0.000 2.091 112 R HA -0.184 4.149 4.340 -0.011 0.000 0.238 112 R C 1.647 177.794 176.300 -0.257 0.000 1.136 112 R CA 1.871 57.864 56.100 -0.178 0.000 0.959 112 R CB -0.546 29.799 30.300 0.075 0.000 0.856 112 R HN 0.216 nan 8.270 nan 0.000 0.437 113 N N -0.107 118.500 118.700 -0.155 0.000 2.395 113 N HA -0.027 4.706 4.740 -0.011 0.000 0.175 113 N C 1.072 176.459 175.510 -0.206 0.000 1.029 113 N CA 0.861 53.818 53.050 -0.156 0.000 0.897 113 N CB 0.243 38.667 38.487 -0.105 0.000 0.991 113 N HN 0.288 nan 8.380 nan 0.000 0.441 114 R N -1.400 118.957 120.500 -0.238 0.000 2.469 114 R HA 0.335 4.669 4.340 -0.011 0.000 0.250 114 R C 1.038 177.255 176.300 -0.139 0.000 0.909 114 R CA 0.044 55.986 56.100 -0.265 0.000 1.050 114 R CB 0.446 30.419 30.300 -0.546 0.000 1.256 114 R HN 0.110 nan 8.270 nan 0.000 0.550 115 c N 0.611 119.054 118.600 -0.261 0.000 2.478 115 c HA 0.189 4.753 4.570 -0.011 0.000 0.397 115 c C 1.027 174.854 174.090 -0.439 0.000 1.360 115 c CA -0.487 55.702 56.329 -0.233 0.000 2.191 115 c CB 0.076 42.462 42.510 -0.207 0.000 2.654 115 c HN 0.272 nan 8.230 nan 0.000 0.548 116 K N 1.507 121.305 120.400 -1.002 0.000 2.473 116 K HA 0.248 4.562 4.320 -0.011 0.000 0.277 116 K C 0.967 177.367 176.600 -0.334 0.000 1.052 116 K CA 1.275 57.025 56.287 -0.894 0.000 1.114 116 K CB -0.269 31.558 32.500 -1.122 0.000 0.869 116 K HN 0.683 nan 8.250 nan 0.000 0.481 117 G N 2.932 111.646 108.800 -0.144 0.000 2.246 117 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.273 117 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.273 117 G C -0.046 174.839 174.900 -0.026 0.000 1.055 117 G CA 0.608 45.675 45.100 -0.056 0.000 0.851 117 G HN 0.818 nan 8.290 nan 0.000 0.500 118 T N -3.352 111.210 114.554 0.012 0.000 2.907 118 T HA 0.572 4.915 4.350 -0.011 0.000 0.290 118 T C -0.421 174.332 174.700 0.088 0.000 1.066 118 T CA -0.134 61.995 62.100 0.049 0.000 1.012 118 T CB 2.235 71.155 68.868 0.088 0.000 1.184 118 T HN 0.108 nan 8.240 nan 0.000 0.522 119 D N 1.336 121.782 120.400 0.077 0.000 2.441 119 D HA 0.166 4.800 4.640 -0.011 0.000 0.243 119 D C 1.619 178.006 176.300 0.145 0.000 1.257 119 D CA -0.299 53.749 54.000 0.080 0.000 1.027 119 D CB -0.091 40.728 40.800 0.032 0.000 1.084 119 D HN 0.545 nan 8.370 nan 0.000 0.514 120 V N 1.247 121.297 119.914 0.227 0.000 2.913 120 V HA -0.209 3.905 4.120 -0.011 0.000 0.260 120 V C 1.752 178.058 176.094 0.353 0.000 1.098 120 V CA 1.095 63.639 62.300 0.407 0.000 1.121 120 V CB -0.830 31.204 31.823 0.352 0.000 0.714 120 V HN 0.417 nan 8.190 nan 0.000 0.487 121 Q N 1.204 121.120 119.800 0.192 0.000 2.291 121 Q HA -0.011 4.323 4.340 -0.011 0.000 0.206 121 Q C 2.400 178.458 176.000 0.097 0.000 0.976 121 Q CA 1.536 57.423 55.803 0.141 0.000 0.875 121 Q CB -0.421 28.369 28.738 0.087 0.000 0.927 121 Q HN 0.777 nan 8.270 nan 0.000 0.450 122 A N -0.056 122.776 122.820 0.021 0.000 2.070 122 A HA -0.156 4.157 4.320 -0.011 0.000 0.220 122 A C 1.240 178.722 177.584 -0.171 0.000 1.159 122 A CA 0.711 52.675 52.037 -0.122 0.000 0.656 122 A CB -0.754 18.098 19.000 -0.247 0.000 0.800 122 A HN 0.519 nan 8.150 nan 0.000 0.453 123 W N 0.027 121.362 121.300 0.058 0.000 2.519 123 W HA 0.068 4.720 4.660 -0.013 0.000 0.266 123 W C 1.706 178.252 176.519 0.046 0.000 1.253 123 W CA 0.945 58.327 57.345 0.061 0.000 1.274 123 W CB -0.084 29.419 29.460 0.072 0.000 1.114 123 W HN 0.492 nan 8.180 nan 0.000 0.596 124 I N -2.583 118.119 120.570 0.221 0.000 4.154 124 I HA 0.317 4.480 4.170 -0.011 0.000 0.334 124 I C 0.766 176.930 176.117 0.078 0.000 1.371 124 I CA -0.506 60.877 61.300 0.139 0.000 1.110 124 I CB -0.275 37.802 38.000 0.128 0.000 1.085 124 I HN -0.366 nan 8.210 nan 0.000 0.398 125 R N 2.657 123.190 120.500 0.055 0.000 2.585 125 R HA 0.201 4.534 4.340 -0.011 0.000 0.275 125 R C 1.185 177.496 176.300 0.019 0.000 1.018 125 R CA 1.068 57.183 56.100 0.025 0.000 1.072 125 R CB 0.203 30.502 30.300 -0.001 0.000 0.953 125 R HN 0.590 nan 8.270 nan 0.000 0.419 126 G N 1.186 109.996 108.800 0.017 0.000 2.179 126 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.260 126 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.260 126 G C 0.161 175.073 174.900 0.019 0.000 0.977 126 G CA 0.170 45.279 45.100 0.014 0.000 0.641 126 G HN 0.627 nan 8.290 nan 0.000 0.533 127 c N 0.177 118.792 118.600 0.026 0.000 2.401 127 c HA 0.666 5.229 4.570 -0.011 0.000 0.365 127 c C 1.863 175.966 174.090 0.021 0.000 1.250 127 c CA -0.014 56.330 56.329 0.025 0.000 2.131 127 c CB 1.241 43.770 42.510 0.032 0.000 2.445 127 c HN 0.627 nan 8.230 nan 0.000 0.550 128 R N 0.834 121.344 120.500 0.016 0.000 2.055 128 R HA 0.128 4.461 4.340 -0.011 0.000 0.228 128 R C 0.087 176.395 176.300 0.014 0.000 1.143 128 R CA 1.161 57.269 56.100 0.013 0.000 0.945 128 R CB -0.144 30.162 30.300 0.010 0.000 0.841 128 R HN 0.623 nan 8.270 nan 0.000 0.429 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502