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 1vat_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 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 2 V N 5.282 125.187 119.914 -0.015 0.000 2.311 2 V HA 0.398 4.511 4.120 -0.012 0.000 0.275 2 V C -0.225 175.900 176.094 0.052 0.000 1.022 2 V CA -0.556 61.799 62.300 0.093 0.000 0.830 2 V CB 0.133 32.008 31.823 0.085 0.000 1.012 2 V HN 0.567 nan 8.190 nan 0.000 0.452 3 F N 2.480 122.460 119.950 0.050 0.000 2.444 3 F HA 0.526 5.056 4.527 0.004 0.000 0.331 3 F C 1.376 177.140 175.800 -0.060 0.000 1.167 3 F CA 0.693 58.668 58.000 -0.041 0.000 1.262 3 F CB 0.738 39.652 39.000 -0.143 0.000 1.196 3 F HN 0.530 nan 8.300 nan 0.000 0.583 4 G N 1.353 110.212 108.800 0.097 0.000 2.476 4 G HA2 0.250 4.203 3.960 -0.012 0.000 0.286 4 G HA3 0.250 4.203 3.960 -0.012 0.000 0.286 4 G C 0.641 175.445 174.900 -0.159 0.000 1.177 4 G CA -0.621 44.499 45.100 0.033 0.000 0.870 4 G HN 0.764 nan 8.290 nan 0.000 0.528 5 R N -0.072 120.348 120.500 -0.133 0.000 2.082 5 R HA -0.141 4.192 4.340 -0.012 0.000 0.234 5 R C 2.343 178.535 176.300 -0.181 0.000 1.136 5 R CA 2.281 58.223 56.100 -0.264 0.000 0.935 5 R CB -0.718 29.678 30.300 0.160 0.000 0.842 5 R HN 0.527 nan 8.270 nan 0.000 0.430 6 c N 0.657 119.231 118.600 -0.044 0.000 2.432 6 c HA -0.022 4.541 4.570 -0.012 0.000 0.280 6 c C 2.537 176.613 174.090 -0.023 0.000 1.353 6 c CA 0.757 57.075 56.329 -0.018 0.000 1.766 6 c CB -0.797 41.720 42.510 0.011 0.000 1.924 6 c HN 0.669 nan 8.230 nan 0.000 0.509 7 E N 0.683 120.880 120.200 -0.005 0.000 2.077 7 E HA -0.231 4.112 4.350 -0.012 0.000 0.193 7 E C 2.052 178.698 176.600 0.077 0.000 0.989 7 E CA 1.095 57.540 56.400 0.075 0.000 0.800 7 E CB -0.182 29.600 29.700 0.137 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.452 8 L N 0.831 122.008 121.223 -0.077 0.000 2.093 8 L HA -0.007 4.326 4.340 -0.012 0.000 0.208 8 L C 2.274 178.981 176.870 -0.272 0.000 1.085 8 L CA 1.994 56.601 54.840 -0.389 0.000 0.755 8 L CB -0.654 41.002 42.059 -0.671 0.000 0.904 8 L HN 0.190 nan 8.230 nan 0.000 0.435 9 A N -0.295 122.420 122.820 -0.174 0.000 1.908 9 A HA -0.165 4.148 4.320 -0.012 0.000 0.218 9 A C 2.461 180.014 177.584 -0.053 0.000 1.181 9 A CA 1.996 53.985 52.037 -0.080 0.000 0.627 9 A CB -1.209 17.781 19.000 -0.016 0.000 0.818 9 A HN 0.570 nan 8.150 nan 0.000 0.445 10 A N -0.306 122.494 122.820 -0.033 0.000 1.902 10 A HA 0.185 4.498 4.320 -0.012 0.000 0.217 10 A C 2.512 180.092 177.584 -0.008 0.000 1.181 10 A CA 2.074 54.105 52.037 -0.009 0.000 0.623 10 A CB -1.009 17.998 19.000 0.011 0.000 0.818 10 A HN 1.072 nan 8.150 nan 0.000 0.443 11 A N -0.515 122.297 122.820 -0.012 0.000 1.902 11 A HA -0.114 4.199 4.320 -0.012 0.000 0.217 11 A C 2.258 179.864 177.584 0.037 0.000 1.181 11 A CA 1.805 53.861 52.037 0.033 0.000 0.623 11 A CB -0.538 18.443 19.000 -0.031 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -0.995 118.537 119.600 -0.113 0.000 2.175 12 M HA -0.125 4.348 4.480 -0.012 0.000 0.264 12 M C 2.261 178.498 176.300 -0.105 0.000 1.063 12 M CA 1.840 57.043 55.300 -0.162 0.000 1.119 12 M CB -0.260 32.209 32.600 -0.218 0.000 1.377 12 M HN 0.455 nan 8.290 nan 0.000 0.415 13 K N 0.546 120.910 120.400 -0.059 0.000 2.057 13 K HA -0.167 4.146 4.320 -0.012 0.000 0.206 13 K C 2.142 178.713 176.600 -0.047 0.000 1.050 13 K CA 1.243 57.506 56.287 -0.040 0.000 0.935 13 K CB -0.046 32.446 32.500 -0.013 0.000 0.715 13 K HN 0.157 nan 8.250 nan 0.000 0.439 14 R N -0.281 120.189 120.500 -0.049 0.000 2.120 14 R HA -0.138 4.195 4.340 -0.012 0.000 0.234 14 R C 1.086 177.260 176.300 -0.210 0.000 1.123 14 R CA 1.693 57.721 56.100 -0.119 0.000 0.975 14 R CB -0.124 30.093 30.300 -0.140 0.000 0.866 14 R HN 0.356 nan 8.270 nan 0.000 0.446 15 H N -1.521 117.472 119.070 -0.129 0.000 2.533 15 H HA 0.217 4.766 4.556 -0.013 0.000 0.271 15 H C 0.757 175.970 175.328 -0.192 0.000 1.000 15 H CA 0.730 56.682 56.048 -0.160 0.000 1.149 15 H CB 0.846 30.487 29.762 -0.202 0.000 1.375 15 H HN 0.527 nan 8.280 nan 0.000 0.582 16 G N 0.451 109.203 108.800 -0.080 0.000 2.137 16 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.237 16 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.237 16 G C 0.856 175.680 174.900 -0.126 0.000 1.002 16 G CA 0.384 45.441 45.100 -0.072 0.000 0.702 16 G HN 0.450 nan 8.290 nan 0.000 0.515 17 L N -0.208 120.860 121.223 -0.257 0.000 2.446 17 L HA 0.169 4.502 4.340 -0.012 0.000 0.219 17 L C 1.281 178.080 176.870 -0.118 0.000 1.116 17 L CA 0.202 54.753 54.840 -0.480 0.000 0.844 17 L CB 0.029 41.483 42.059 -1.007 0.000 0.970 17 L HN 0.240 nan 8.230 nan 0.000 0.457 18 D N 1.406 121.815 120.400 0.015 0.000 2.389 18 D HA -0.076 4.557 4.640 -0.012 0.000 0.263 18 D C 0.418 176.831 176.300 0.188 0.000 1.255 18 D CA 0.522 54.608 54.000 0.143 0.000 0.914 18 D CB 0.112 40.964 40.800 0.087 0.000 1.116 18 D HN 0.053 nan 8.370 nan 0.000 0.502 19 N N 2.350 121.218 118.700 0.281 0.000 2.829 19 N HA -0.296 4.437 4.740 -0.012 0.000 0.250 19 N C -0.760 174.894 175.510 0.239 0.000 1.090 19 N CA 0.322 53.507 53.050 0.224 0.000 0.781 19 N CB -1.951 36.604 38.487 0.115 0.000 1.124 19 N HN 0.542 nan 8.380 nan 0.000 0.559 20 Y N 1.550 121.994 120.300 0.241 0.000 2.465 20 Y HA 0.224 4.768 4.550 -0.010 0.000 0.331 20 Y C 1.553 177.650 175.900 0.328 0.000 1.102 20 Y CA 0.690 58.905 58.100 0.191 0.000 1.358 20 Y CB 0.405 38.902 38.460 0.062 0.000 1.213 20 Y HN 0.217 nan 8.280 nan 0.000 0.525 21 R N 3.839 124.202 120.500 -0.228 0.000 3.875 21 R HA -0.217 4.117 4.340 -0.012 0.000 0.321 21 R C 0.761 177.066 176.300 0.009 0.000 1.196 21 R CA 1.365 57.447 56.100 -0.030 0.000 0.868 21 R CB -1.691 28.771 30.300 0.271 0.000 1.333 21 R HN 1.569 nan 8.270 nan 0.000 0.522 22 G N -2.857 105.927 108.800 -0.027 0.000 2.176 22 G HA2 -0.363 3.590 3.960 -0.012 0.000 0.253 22 G HA3 -0.363 3.590 3.960 -0.012 0.000 0.253 22 G C -0.230 174.535 174.900 -0.226 0.000 0.979 22 G CA 0.323 45.333 45.100 -0.150 0.000 0.641 22 G HN 0.378 nan 8.290 nan 0.000 0.530 23 Y N 2.532 122.896 120.300 0.106 0.000 2.404 23 Y HA 0.515 5.058 4.550 -0.011 0.000 0.344 23 Y C 1.296 177.298 175.900 0.170 0.000 0.970 23 Y CA -0.226 57.896 58.100 0.037 0.000 1.180 23 Y CB 1.048 39.362 38.460 -0.243 0.000 1.138 23 Y HN 0.375 nan 8.280 nan 0.000 0.510 24 S N 2.519 118.346 115.700 0.211 0.000 2.576 24 S HA -0.043 4.421 4.470 -0.012 0.000 0.272 24 S C 1.211 175.992 174.600 0.301 0.000 1.352 24 S CA -0.758 57.574 58.200 0.221 0.000 1.021 24 S CB 0.728 64.019 63.200 0.152 0.000 0.887 24 S HN 0.768 nan 8.310 nan 0.000 0.542 25 L N 2.976 124.373 121.223 0.291 0.000 2.089 25 L HA 0.005 4.338 4.340 -0.012 0.000 0.213 25 L C 2.428 179.459 176.870 0.268 0.000 1.079 25 L CA 2.502 57.528 54.840 0.310 0.000 0.758 25 L CB -1.564 40.603 42.059 0.179 0.000 0.891 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.960 107.974 108.800 0.225 0.000 2.450 26 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.220 26 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.220 26 G C 1.493 176.511 174.900 0.197 0.000 1.130 26 G CA 0.859 46.108 45.100 0.249 0.000 0.760 26 G HN 0.506 nan 8.290 nan 0.000 0.557 27 N N 0.159 118.942 118.700 0.138 0.000 2.120 27 N HA -0.110 4.623 4.740 -0.012 0.000 0.188 27 N C 1.993 177.385 175.510 -0.197 0.000 1.024 27 N CA 1.218 54.297 53.050 0.049 0.000 0.852 27 N CB -0.275 38.188 38.487 -0.039 0.000 1.003 27 N HN 0.597 nan 8.380 nan 0.000 0.424 28 W N 1.138 122.389 121.300 -0.082 0.000 2.381 28 W HA -0.024 4.629 4.660 -0.012 0.000 0.301 28 W C 2.349 178.747 176.519 -0.203 0.000 1.205 28 W CA 0.042 57.246 57.345 -0.234 0.000 1.285 28 W CB -0.687 28.638 29.460 -0.226 0.000 1.133 28 W HN -0.197 nan 8.180 nan 0.000 0.521 29 V N -0.393 119.573 119.914 0.088 0.000 2.358 29 V HA -0.328 3.785 4.120 -0.012 0.000 0.246 29 V C 2.186 178.161 176.094 -0.197 0.000 1.047 29 V CA 1.724 64.040 62.300 0.026 0.000 1.035 29 V CB -1.196 30.698 31.823 0.119 0.000 0.658 29 V HN 0.427 nan 8.190 nan 0.000 0.452 30 c N 0.470 118.823 118.600 -0.412 0.000 2.432 30 c HA -0.119 4.444 4.570 -0.012 0.000 0.277 30 c C 3.103 176.925 174.090 -0.448 0.000 1.249 30 c CA 0.942 56.741 56.329 -0.883 0.000 1.725 30 c CB -1.209 40.998 42.510 -0.505 0.000 2.028 30 c HN 0.582 nan 8.230 nan 0.000 0.477 31 A N 0.388 123.098 122.820 -0.182 0.000 1.908 31 A HA 0.060 4.373 4.320 -0.012 0.000 0.218 31 A C 2.485 179.962 177.584 -0.178 0.000 1.181 31 A CA 2.385 54.344 52.037 -0.130 0.000 0.627 31 A CB -1.216 17.582 19.000 -0.335 0.000 0.818 31 A HN 0.874 nan 8.150 nan 0.000 0.445 32 A N -0.162 122.556 122.820 -0.169 0.000 1.933 32 A HA -0.142 4.171 4.320 -0.012 0.000 0.218 32 A C 2.056 179.506 177.584 -0.224 0.000 1.175 32 A CA 2.378 54.369 52.037 -0.077 0.000 0.628 32 A CB -0.416 18.631 19.000 0.078 0.000 0.814 32 A HN 0.491 nan 8.150 nan 0.000 0.444 33 K N -0.229 119.842 120.400 -0.548 0.000 2.009 33 K HA -0.099 4.214 4.320 -0.012 0.000 0.210 33 K C 1.291 177.368 176.600 -0.871 0.000 1.049 33 K CA 2.024 57.562 56.287 -1.248 0.000 0.929 33 K CB -0.695 30.756 32.500 -1.749 0.000 0.714 33 K HN 0.455 nan 8.250 nan 0.000 0.440 34 F N 0.452 120.184 119.950 -0.363 0.000 2.710 34 F HA 0.114 4.635 4.527 -0.009 0.000 0.298 34 F C 2.014 177.746 175.800 -0.114 0.000 1.137 34 F CA 0.013 57.889 58.000 -0.207 0.000 1.444 34 F CB 0.295 39.197 39.000 -0.163 0.000 1.111 34 F HN 0.062 nan 8.300 nan 0.000 0.580 35 E N -0.227 119.988 120.200 0.025 0.000 2.127 35 E HA -0.036 4.308 4.350 -0.012 0.000 0.191 35 E C 1.921 178.538 176.600 0.029 0.000 0.964 35 E CA 1.410 57.849 56.400 0.065 0.000 0.832 35 E CB -0.024 29.730 29.700 0.090 0.000 0.790 35 E HN 0.349 nan 8.360 nan 0.000 0.465 36 S N -0.657 115.027 115.700 -0.027 0.000 2.728 36 S HA 0.092 4.555 4.470 -0.012 0.000 0.257 36 S C 0.509 175.072 174.600 -0.061 0.000 1.060 36 S CA 0.227 58.421 58.200 -0.010 0.000 1.126 36 S CB 0.272 63.498 63.200 0.042 0.000 1.099 36 S HN 0.076 nan 8.310 nan 0.000 0.617 37 N N 1.560 120.126 118.700 -0.222 0.000 2.747 37 N HA -0.235 4.498 4.740 -0.012 0.000 0.249 37 N C -0.100 175.287 175.510 -0.204 0.000 1.107 37 N CA 0.914 53.746 53.050 -0.362 0.000 0.707 37 N CB -2.622 35.767 38.487 -0.164 0.000 1.054 37 N HN 0.768 nan 8.380 nan 0.000 0.555 38 F N -4.525 115.406 119.950 -0.032 0.000 2.953 38 F HA -0.346 4.173 4.527 -0.013 0.000 0.292 38 F C 0.701 176.569 175.800 0.112 0.000 0.747 38 F CA 0.423 58.440 58.000 0.028 0.000 1.222 38 F CB -1.591 37.448 39.000 0.065 0.000 1.457 38 F HN 0.334 nan 8.300 nan 0.000 0.383 39 N N 1.430 120.263 118.700 0.222 0.000 2.439 39 N HA 0.193 4.926 4.740 -0.012 0.000 0.249 39 N C 0.991 176.598 175.510 0.161 0.000 1.003 39 N CA 0.524 53.679 53.050 0.176 0.000 0.942 39 N CB 1.321 39.871 38.487 0.105 0.000 1.115 39 N HN 0.186 nan 8.380 nan 0.000 0.505 40 T N 0.815 115.485 114.554 0.193 0.000 2.929 40 T HA -0.141 4.202 4.350 -0.012 0.000 0.271 40 T C 1.006 175.781 174.700 0.125 0.000 1.085 40 T CA 1.233 63.431 62.100 0.163 0.000 1.125 40 T CB -0.091 68.891 68.868 0.190 0.000 0.874 40 T HN 0.579 nan 8.240 nan 0.000 0.494 41 Q N 0.741 120.605 119.800 0.107 0.000 2.403 41 Q HA 0.440 4.774 4.340 -0.012 0.000 0.203 41 Q C 0.899 176.949 176.000 0.084 0.000 0.932 41 Q CA -0.112 55.747 55.803 0.093 0.000 0.945 41 Q CB 0.092 28.873 28.738 0.072 0.000 1.045 41 Q HN 0.713 nan 8.270 nan 0.000 0.511 42 A N 1.846 124.712 122.820 0.077 0.000 2.520 42 A HA 0.238 4.552 4.320 -0.012 0.000 0.245 42 A C 0.386 177.981 177.584 0.019 0.000 1.072 42 A CA 0.356 52.421 52.037 0.046 0.000 0.761 42 A CB 0.077 19.104 19.000 0.045 0.000 1.004 42 A HN 0.227 nan 8.150 nan 0.000 0.499 43 T N 0.529 115.061 114.554 -0.037 0.000 2.912 43 T HA 0.698 5.041 4.350 -0.012 0.000 0.299 43 T C -0.985 173.632 174.700 -0.139 0.000 1.052 43 T CA -1.060 60.942 62.100 -0.163 0.000 0.996 43 T CB 1.537 70.289 68.868 -0.194 0.000 1.070 43 T HN 0.574 nan 8.240 nan 0.000 0.465 44 N N 1.263 119.850 118.700 -0.188 0.000 2.425 44 N HA 0.329 5.062 4.740 -0.012 0.000 0.289 44 N C -1.210 174.229 175.510 -0.118 0.000 1.074 44 N CA -0.697 52.289 53.050 -0.107 0.000 0.905 44 N CB 3.193 41.651 38.487 -0.050 0.000 1.586 44 N HN 0.656 nan 8.380 nan 0.000 0.490 45 R N 1.315 121.767 120.500 -0.078 0.000 2.441 45 R HA 0.287 4.620 4.340 -0.012 0.000 0.284 45 R C -0.326 175.959 176.300 -0.025 0.000 1.070 45 R CA -0.124 55.943 56.100 -0.056 0.000 1.047 45 R CB 0.602 30.880 30.300 -0.037 0.000 1.016 45 R HN 0.545 nan 8.270 nan 0.000 0.477 46 N N -0.103 118.590 118.700 -0.011 0.000 2.489 46 N HA 0.100 4.833 4.740 -0.012 0.000 0.284 46 N C 0.793 176.307 175.510 0.006 0.000 1.158 46 N CA -0.324 52.730 53.050 0.007 0.000 0.965 46 N CB 1.532 40.033 38.487 0.025 0.000 1.195 46 N HN 0.694 nan 8.380 nan 0.000 0.506 47 T N -2.400 112.160 114.554 0.010 0.000 2.803 47 T HA -0.216 4.127 4.350 -0.012 0.000 0.269 47 T C 1.139 175.841 174.700 0.004 0.000 1.052 47 T CA 1.472 63.577 62.100 0.007 0.000 1.136 47 T CB -0.393 68.481 68.868 0.010 0.000 0.864 47 T HN 0.692 nan 8.240 nan 0.000 0.467 48 D N 1.160 121.564 120.400 0.007 0.000 2.378 48 D HA 0.207 4.840 4.640 -0.012 0.000 0.227 48 D C 1.696 177.988 176.300 -0.012 0.000 1.012 48 D CA 0.802 54.801 54.000 -0.001 0.000 0.905 48 D CB -0.767 40.035 40.800 0.003 0.000 0.895 48 D HN 0.687 nan 8.370 nan 0.000 0.532 49 G N -0.247 108.549 108.800 -0.006 0.000 2.232 49 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.226 49 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.226 49 G C 0.501 175.400 174.900 -0.001 0.000 0.996 49 G CA 0.311 45.406 45.100 -0.009 0.000 0.626 49 G HN 0.812 nan 8.290 nan 0.000 0.509 50 S N -0.187 115.514 115.700 0.002 0.000 2.634 50 S HA 0.738 5.201 4.470 -0.012 0.000 0.261 50 S C 0.009 174.628 174.600 0.031 0.000 1.271 50 S CA 0.809 59.025 58.200 0.026 0.000 0.985 50 S CB 1.889 65.104 63.200 0.027 0.000 0.968 50 S HN 0.778 nan 8.310 nan 0.000 0.568 51 T N 1.010 115.604 114.554 0.066 0.000 2.909 51 T HA 0.487 4.831 4.350 -0.012 0.000 0.299 51 T C -1.709 172.933 174.700 -0.097 0.000 1.073 51 T CA -0.681 61.370 62.100 -0.080 0.000 0.999 51 T CB 1.525 70.268 68.868 -0.209 0.000 1.098 51 T HN 0.609 nan 8.240 nan 0.000 0.477 52 D N 1.296 121.568 120.400 -0.214 0.000 2.177 52 D HA 0.501 5.134 4.640 -0.012 0.000 0.247 52 D C -0.984 175.155 176.300 -0.268 0.000 1.063 52 D CA 0.046 54.007 54.000 -0.065 0.000 0.867 52 D CB 0.892 41.702 40.800 0.016 0.000 1.168 52 D HN 0.384 nan 8.370 nan 0.000 0.445 53 Y N 0.275 120.636 120.300 0.102 0.000 2.462 53 Y HA 0.551 5.093 4.550 -0.013 0.000 0.346 53 Y C 1.056 177.009 175.900 0.088 0.000 0.976 53 Y CA -0.604 57.548 58.100 0.086 0.000 1.044 53 Y CB 2.166 40.673 38.460 0.078 0.000 1.230 53 Y HN 0.619 nan 8.280 nan 0.000 0.455 54 G N 1.540 110.473 108.800 0.222 0.000 2.725 54 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.220 54 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.220 54 G C 0.771 175.741 174.900 0.117 0.000 1.357 54 G CA -0.217 44.976 45.100 0.155 0.000 0.866 54 G HN 1.181 nan 8.290 nan 0.000 0.548 55 I N -2.176 118.445 120.570 0.086 0.000 2.423 55 I HA 0.056 4.219 4.170 -0.012 0.000 0.254 55 I C 1.929 178.073 176.117 0.045 0.000 1.151 55 I CA 1.821 63.157 61.300 0.060 0.000 1.421 55 I CB -0.293 37.706 38.000 -0.001 0.000 1.079 55 I HN 0.308 nan 8.210 nan 0.000 0.431 56 L N 0.996 122.265 121.223 0.077 0.000 2.910 56 L HA 0.242 4.575 4.340 -0.012 0.000 0.252 56 L C 0.048 177.116 176.870 0.330 0.000 1.195 56 L CA -0.182 54.736 54.840 0.129 0.000 1.003 56 L CB 0.030 42.140 42.059 0.085 0.000 1.328 56 L HN 0.236 nan 8.230 nan 0.000 0.540 57 Q N 1.239 121.176 119.800 0.228 0.000 2.431 57 Q HA -0.190 4.143 4.340 -0.012 0.000 0.344 57 Q C -0.138 176.013 176.000 0.253 0.000 1.384 57 Q CA 1.013 56.947 55.803 0.218 0.000 0.984 57 Q CB -1.560 27.290 28.738 0.187 0.000 1.204 57 Q HN 0.514 nan 8.270 nan 0.000 0.392 58 I N 1.091 121.821 120.570 0.266 0.000 2.496 58 I HA 0.057 4.220 4.170 -0.012 0.000 0.285 58 I C 1.262 177.584 176.117 0.342 0.000 1.080 58 I CA -0.087 61.357 61.300 0.240 0.000 1.404 58 I CB 0.544 38.657 38.000 0.188 0.000 1.403 58 I HN 0.158 nan 8.210 nan 0.000 0.539 59 N N 3.818 122.753 118.700 0.392 0.000 2.529 59 N HA 0.016 4.750 4.740 -0.012 0.000 0.278 59 N C 0.906 176.650 175.510 0.390 0.000 1.146 59 N CA -0.020 53.265 53.050 0.392 0.000 0.980 59 N CB 1.392 40.096 38.487 0.363 0.000 1.124 59 N HN 0.681 nan 8.380 nan 0.000 0.458 60 S N 2.134 118.015 115.700 0.301 0.000 2.561 60 S HA -0.043 4.420 4.470 -0.012 0.000 0.225 60 S C 2.008 176.616 174.600 0.014 0.000 0.977 60 S CA 0.613 58.924 58.200 0.185 0.000 0.926 60 S CB -0.127 63.217 63.200 0.239 0.000 0.769 60 S HN 0.698 nan 8.310 nan 0.000 0.533 61 R N 0.500 120.977 120.500 -0.039 0.000 2.115 61 R HA 0.178 4.511 4.340 -0.012 0.000 0.226 61 R C 1.526 177.421 176.300 -0.675 0.000 1.100 61 R CA 1.337 57.220 56.100 -0.362 0.000 0.980 61 R CB -1.379 28.691 30.300 -0.383 0.000 0.875 61 R HN 0.847 nan 8.270 nan 0.000 0.445 62 W N -3.528 117.563 121.300 -0.348 0.000 2.977 62 W HA 0.301 4.953 4.660 -0.012 0.000 0.236 62 W C 1.557 177.614 176.519 -0.770 0.000 1.053 62 W CA -0.798 56.121 57.345 -0.710 0.000 1.375 62 W CB 0.251 28.982 29.460 -1.215 0.000 0.814 62 W HN 0.270 nan 8.180 nan 0.000 0.713 63 W N 0.435 121.857 121.300 0.203 0.000 2.683 63 W HA 0.264 4.917 4.660 -0.011 0.000 0.267 63 W C 0.934 177.486 176.519 0.054 0.000 1.243 63 W CA 0.378 57.791 57.345 0.114 0.000 1.380 63 W CB -0.330 29.186 29.460 0.095 0.000 1.063 63 W HN -0.283 nan 8.180 nan 0.000 0.599 64 c N -0.582 118.139 118.600 0.202 0.000 3.154 64 c HA 0.686 5.249 4.570 -0.012 0.000 0.312 64 c C -0.605 173.483 174.090 -0.004 0.000 1.349 64 c CA -1.385 54.988 56.329 0.074 0.000 1.518 64 c CB 0.980 43.503 42.510 0.022 0.000 1.934 64 c HN 0.195 nan 8.230 nan 0.000 0.462 65 N N 0.699 119.371 118.700 -0.047 0.000 2.424 65 N HA 0.478 5.212 4.740 -0.012 0.000 0.271 65 N C -0.009 175.444 175.510 -0.095 0.000 0.985 65 N CA -0.097 52.918 53.050 -0.059 0.000 0.921 65 N CB 1.033 39.493 38.487 -0.045 0.000 1.149 65 N HN 0.851 nan 8.380 nan 0.000 0.492 66 D N 2.333 122.692 120.400 -0.069 0.000 2.469 66 D HA 0.189 4.822 4.640 -0.012 0.000 0.215 66 D C 1.074 177.368 176.300 -0.010 0.000 1.154 66 D CA 0.130 54.093 54.000 -0.061 0.000 0.832 66 D CB -0.370 40.431 40.800 0.003 0.000 1.008 66 D HN 0.713 nan 8.370 nan 0.000 0.506 67 G N 2.141 110.930 108.800 -0.019 0.000 2.196 67 G HA2 -0.395 3.558 3.960 -0.012 0.000 0.268 67 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.268 67 G C 0.910 175.807 174.900 -0.005 0.000 0.975 67 G CA 0.670 45.762 45.100 -0.013 0.000 0.648 67 G HN 0.666 nan 8.290 nan 0.000 0.538 68 R N -1.155 119.349 120.500 0.006 0.000 2.569 68 R HA 0.355 4.688 4.340 -0.012 0.000 0.422 68 R C -0.355 175.944 176.300 -0.002 0.000 0.980 68 R CA 0.289 56.394 56.100 0.007 0.000 1.164 68 R CB 0.054 30.369 30.300 0.025 0.000 1.520 68 R HN 0.160 nan 8.270 nan 0.000 0.567 69 T N 3.250 117.794 114.554 -0.017 0.000 3.042 69 T HA 0.341 4.685 4.350 -0.012 0.000 0.356 69 T C -2.600 172.053 174.700 -0.079 0.000 1.233 69 T CA -1.531 60.543 62.100 -0.042 0.000 1.038 69 T CB 1.528 70.372 68.868 -0.040 0.000 1.089 69 T HN 0.021 nan 8.240 nan 0.000 0.531 70 P HA 0.143 nan 4.420 nan 0.000 0.263 70 P C 1.045 178.270 177.300 -0.125 0.000 1.175 70 P CA 0.717 63.767 63.100 -0.083 0.000 0.761 70 P CB 0.263 31.924 31.700 -0.065 0.000 0.794 71 G N 2.000 110.727 108.800 -0.123 0.000 2.390 71 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.299 71 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.299 71 G C 0.205 174.956 174.900 -0.248 0.000 1.002 71 G CA 0.423 45.428 45.100 -0.158 0.000 0.979 71 G HN 0.765 nan 8.290 nan 0.000 0.513 72 S N -1.141 114.414 115.700 -0.240 0.000 2.621 72 S HA 0.890 5.353 4.470 -0.012 0.000 0.302 72 S C 0.229 174.665 174.600 -0.274 0.000 1.093 72 S CA -1.124 56.872 58.200 -0.339 0.000 1.017 72 S CB 2.596 65.636 63.200 -0.267 0.000 1.077 72 S HN 0.390 nan 8.310 nan 0.000 0.517 73 R N 0.967 121.271 120.500 -0.328 0.000 2.674 73 R HA 0.473 4.806 4.340 -0.012 0.000 0.266 73 R C -0.578 175.646 176.300 -0.126 0.000 1.016 73 R CA -0.728 55.260 56.100 -0.188 0.000 1.062 73 R CB 0.475 30.690 30.300 -0.143 0.000 1.142 73 R HN 0.834 nan 8.270 nan 0.000 0.517 74 N N 1.537 120.202 118.700 -0.060 0.000 2.679 74 N HA 0.139 4.872 4.740 -0.012 0.000 0.302 74 N C 0.555 176.089 175.510 0.041 0.000 1.941 74 N CA -0.019 53.030 53.050 -0.003 0.000 0.875 74 N CB -0.006 38.476 38.487 -0.009 0.000 1.278 74 N HN 0.516 nan 8.380 nan 0.000 0.490 75 L N -0.774 120.478 121.223 0.049 0.000 2.187 75 L HA -0.155 4.178 4.340 -0.012 0.000 0.213 75 L C 1.407 178.401 176.870 0.206 0.000 1.100 75 L CA 0.989 55.899 54.840 0.116 0.000 0.765 75 L CB -0.244 41.863 42.059 0.079 0.000 0.904 75 L HN 0.443 nan 8.230 nan 0.000 0.437 76 c N -0.157 118.594 118.600 0.252 0.000 2.626 76 c HA 0.102 4.665 4.570 -0.012 0.000 0.266 76 c C 0.970 175.122 174.090 0.104 0.000 1.317 76 c CA -0.451 55.993 56.329 0.192 0.000 1.716 76 c CB -1.900 40.734 42.510 0.206 0.000 1.819 76 c HN 0.634 nan 8.230 nan 0.000 0.578 77 N N 1.157 119.906 118.700 0.083 0.000 2.705 77 N HA -0.186 4.547 4.740 -0.012 0.000 0.255 77 N C -0.643 174.885 175.510 0.029 0.000 1.008 77 N CA 0.934 54.010 53.050 0.045 0.000 0.742 77 N CB -1.181 37.330 38.487 0.039 0.000 0.906 77 N HN 0.797 nan 8.380 nan 0.000 0.541 78 I N -4.912 115.673 120.570 0.025 0.000 2.913 78 I HA 0.694 4.858 4.170 -0.012 0.000 0.302 78 I C -2.810 173.293 176.117 -0.023 0.000 1.246 78 I CA -2.522 58.780 61.300 0.003 0.000 1.010 78 I CB 2.744 40.749 38.000 0.008 0.000 1.259 78 I HN -0.287 nan 8.210 nan 0.000 0.434 79 P HA 0.193 nan 4.420 nan 0.000 0.279 79 P C 0.405 177.619 177.300 -0.143 0.000 1.239 79 P CA -0.253 62.797 63.100 -0.083 0.000 0.789 79 P CB 1.594 33.256 31.700 -0.064 0.000 0.933 80 c N 1.477 119.913 118.600 -0.272 0.000 2.410 80 c HA -0.119 4.444 4.570 -0.012 0.000 0.281 80 c C 2.925 176.773 174.090 -0.402 0.000 1.318 80 c CA 1.705 57.726 56.329 -0.512 0.000 1.776 80 c CB -1.937 39.816 42.510 -1.261 0.000 1.942 80 c HN 0.710 nan 8.230 nan 0.000 0.508 81 S N 1.876 117.428 115.700 -0.246 0.000 2.419 81 S HA -0.100 4.363 4.470 -0.012 0.000 0.233 81 S C 1.883 176.460 174.600 -0.040 0.000 1.016 81 S CA 1.278 59.422 58.200 -0.093 0.000 0.974 81 S CB -0.465 62.708 63.200 -0.046 0.000 0.786 81 S HN 0.652 nan 8.310 nan 0.000 0.492 82 A N 1.592 124.381 122.820 -0.052 0.000 2.067 82 A HA 0.248 4.561 4.320 -0.012 0.000 0.219 82 A C 2.058 179.639 177.584 -0.004 0.000 1.158 82 A CA 0.909 52.933 52.037 -0.021 0.000 0.661 82 A CB -0.687 18.299 19.000 -0.023 0.000 0.801 82 A HN 0.590 nan 8.150 nan 0.000 0.452 83 L N -0.814 120.408 121.223 -0.001 0.000 2.599 83 L HA 0.113 4.447 4.340 -0.012 0.000 0.230 83 L C 1.298 178.218 176.870 0.084 0.000 1.141 83 L CA 0.132 54.998 54.840 0.044 0.000 0.877 83 L CB -0.109 41.997 42.059 0.080 0.000 1.009 83 L HN 0.340 nan 8.230 nan 0.000 0.447 84 L N -1.851 119.420 121.223 0.081 0.000 2.693 84 L HA 0.171 4.504 4.340 -0.012 0.000 0.235 84 L C 1.300 178.217 176.870 0.079 0.000 1.127 84 L CA -0.144 54.758 54.840 0.102 0.000 0.914 84 L CB 0.283 42.414 42.059 0.120 0.000 1.193 84 L HN 0.070 nan 8.230 nan 0.000 0.502 85 S N 0.158 115.893 115.700 0.058 0.000 2.576 85 S HA -0.017 4.446 4.470 -0.012 0.000 0.272 85 S C 1.555 176.201 174.600 0.076 0.000 1.352 85 S CA 0.238 58.469 58.200 0.051 0.000 1.021 85 S CB 1.055 64.275 63.200 0.032 0.000 0.887 85 S HN 0.401 nan 8.310 nan 0.000 0.542 86 S N 1.618 117.355 115.700 0.062 0.000 2.453 86 S HA -0.044 4.419 4.470 -0.012 0.000 0.231 86 S C 0.428 175.108 174.600 0.133 0.000 1.005 86 S CA 0.471 58.714 58.200 0.071 0.000 0.949 86 S CB -0.286 62.911 63.200 -0.006 0.000 0.774 86 S HN 0.777 nan 8.310 nan 0.000 0.510 87 D N 2.086 122.538 120.400 0.087 0.000 2.347 87 D HA 0.182 4.815 4.640 -0.012 0.000 0.235 87 D C 1.010 177.320 176.300 0.016 0.000 1.149 87 D CA -0.724 53.321 54.000 0.076 0.000 0.850 87 D CB 0.718 41.547 40.800 0.050 0.000 1.061 87 D HN 0.471 nan 8.370 nan 0.000 0.487 88 I N 0.971 121.509 120.570 -0.054 0.000 3.646 88 I HA -0.018 4.145 4.170 -0.012 0.000 0.301 88 I C 1.147 177.052 176.117 -0.354 0.000 1.276 88 I CA -0.153 61.020 61.300 -0.212 0.000 1.254 88 I CB -0.250 37.544 38.000 -0.345 0.000 1.020 88 I HN 0.081 nan 8.210 nan 0.000 0.473 89 T N 1.969 116.343 114.554 -0.300 0.000 2.635 89 T HA -0.242 4.101 4.350 -0.012 0.000 0.267 89 T C 2.179 176.787 174.700 -0.154 0.000 1.040 89 T CA 2.192 64.153 62.100 -0.232 0.000 1.156 89 T CB -0.314 68.552 68.868 -0.003 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.430 90 A N 1.154 123.918 122.820 -0.093 0.000 1.883 90 A HA -0.123 4.190 4.320 -0.012 0.000 0.217 90 A C 2.653 180.188 177.584 -0.081 0.000 1.186 90 A CA 2.137 54.136 52.037 -0.063 0.000 0.624 90 A CB -0.996 17.985 19.000 -0.031 0.000 0.822 90 A HN 0.441 nan 8.150 nan 0.000 0.444 91 S N -0.635 115.006 115.700 -0.098 0.000 2.368 91 S HA -0.128 4.335 4.470 -0.012 0.000 0.225 91 S C 1.919 176.422 174.600 -0.162 0.000 1.030 91 S CA 1.433 59.578 58.200 -0.091 0.000 0.999 91 S CB -0.435 62.715 63.200 -0.084 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.804 122.562 119.914 -0.260 0.000 2.295 92 V HA -0.168 3.945 4.120 -0.012 0.000 0.246 92 V C 2.141 178.049 176.094 -0.310 0.000 1.049 92 V CA 1.606 63.693 62.300 -0.355 0.000 1.024 92 V CB -0.803 30.766 31.823 -0.423 0.000 0.648 92 V HN 0.410 nan 8.190 nan 0.000 0.447 93 N N -0.564 118.009 118.700 -0.212 0.000 2.104 93 N HA -0.190 4.543 4.740 -0.012 0.000 0.190 93 N C 1.833 177.264 175.510 -0.133 0.000 1.024 93 N CA 1.804 54.758 53.050 -0.161 0.000 0.853 93 N CB -0.880 37.556 38.487 -0.085 0.000 1.008 93 N HN 0.552 nan 8.380 nan 0.000 0.424 94 c N 0.723 119.261 118.600 -0.103 0.000 2.457 94 c HA 0.189 4.752 4.570 -0.012 0.000 0.278 94 c C 2.726 176.723 174.090 -0.154 0.000 1.309 94 c CA 0.829 57.110 56.329 -0.081 0.000 1.735 94 c CB -1.221 41.274 42.510 -0.026 0.000 1.992 94 c HN 0.468 nan 8.230 nan 0.000 0.493 95 A N 0.285 123.035 122.820 -0.115 0.000 1.933 95 A HA -0.187 4.127 4.320 -0.012 0.000 0.218 95 A C 2.192 179.757 177.584 -0.032 0.000 1.175 95 A CA 1.775 53.827 52.037 0.025 0.000 0.628 95 A CB -0.550 18.420 19.000 -0.049 0.000 0.814 95 A HN 0.753 nan 8.150 nan 0.000 0.444 96 K N -0.473 119.781 120.400 -0.244 0.000 2.097 96 K HA -0.152 4.161 4.320 -0.012 0.000 0.206 96 K C 2.184 178.801 176.600 0.029 0.000 1.049 96 K CA 1.619 57.746 56.287 -0.266 0.000 0.933 96 K CB -0.115 32.042 32.500 -0.572 0.000 0.717 96 K HN 0.522 nan 8.250 nan 0.000 0.442 97 K N 1.243 121.617 120.400 -0.043 0.000 2.062 97 K HA -0.073 4.240 4.320 -0.012 0.000 0.205 97 K C 1.991 178.527 176.600 -0.106 0.000 1.051 97 K CA 0.951 57.238 56.287 -0.000 0.000 0.941 97 K CB 0.023 32.544 32.500 0.036 0.000 0.719 97 K HN 0.023 nan 8.250 nan 0.000 0.440 98 I N 0.464 120.797 120.570 -0.395 0.000 2.142 98 I HA -0.255 3.908 4.170 -0.012 0.000 0.240 98 I C 2.253 178.227 176.117 -0.237 0.000 1.078 98 I CA 0.982 61.867 61.300 -0.691 0.000 1.343 98 I CB -0.284 37.073 38.000 -1.071 0.000 1.046 98 I HN 0.050 nan 8.210 nan 0.000 0.405 99 V N 0.059 119.998 119.914 0.042 0.000 3.026 99 V HA -0.186 3.927 4.120 -0.012 0.000 0.265 99 V C 1.970 178.163 176.094 0.165 0.000 1.121 99 V CA 1.965 64.374 62.300 0.182 0.000 1.142 99 V CB -0.181 31.912 31.823 0.450 0.000 0.730 99 V HN 0.371 nan 8.190 nan 0.000 0.503 100 S N -0.759 115.028 115.700 0.145 0.000 2.556 100 S HA 0.018 4.481 4.470 -0.012 0.000 0.216 100 S C 1.325 175.976 174.600 0.085 0.000 0.970 100 S CA 0.484 58.762 58.200 0.130 0.000 0.912 100 S CB 0.068 63.359 63.200 0.153 0.000 0.790 100 S HN 0.704 nan 8.310 nan 0.000 0.504 101 D N 1.348 121.786 120.400 0.064 0.000 2.218 101 D HA 0.030 4.663 4.640 -0.012 0.000 0.204 101 D C 1.572 177.894 176.300 0.037 0.000 0.976 101 D CA 1.536 55.579 54.000 0.071 0.000 0.853 101 D CB -0.018 40.841 40.800 0.099 0.000 0.939 101 D HN 0.484 nan 8.370 nan 0.000 0.481 102 G N -0.842 107.977 108.800 0.031 0.000 3.006 102 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.195 102 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.195 102 G C 0.832 175.747 174.900 0.026 0.000 1.034 102 G CA 0.013 45.127 45.100 0.024 0.000 0.807 102 G HN 0.208 nan 8.290 nan 0.000 0.469 103 N N 1.373 120.079 118.700 0.011 0.000 2.230 103 N HA 0.461 5.194 4.740 -0.012 0.000 0.202 103 N C 1.391 176.922 175.510 0.035 0.000 1.119 103 N CA 1.404 54.467 53.050 0.022 0.000 0.851 103 N CB 0.872 39.357 38.487 -0.003 0.000 0.990 103 N HN 1.178 nan 8.380 nan 0.000 0.497 104 G N 1.490 110.315 108.800 0.042 0.000 2.582 104 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.288 104 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.288 104 G C 0.787 175.576 174.900 -0.185 0.000 1.247 104 G CA 0.327 45.452 45.100 0.042 0.000 0.972 104 G HN 0.224 nan 8.290 nan 0.000 0.557 105 M N 1.526 120.747 119.600 -0.631 0.000 2.659 105 M HA 0.031 4.504 4.480 -0.012 0.000 0.243 105 M C 1.944 178.096 176.300 -0.247 0.000 1.111 105 M CA 0.465 55.263 55.300 -0.837 0.000 1.070 105 M CB -0.364 30.777 32.600 -2.431 0.000 1.525 105 M HN 0.458 nan 8.290 nan 0.000 0.517 106 N N 0.944 119.648 118.700 0.007 0.000 2.520 106 N HA -0.049 4.684 4.740 -0.012 0.000 0.185 106 N C 1.579 177.157 175.510 0.113 0.000 1.068 106 N CA 0.865 54.071 53.050 0.260 0.000 0.911 106 N CB 0.042 38.658 38.487 0.216 0.000 0.961 106 N HN 0.347 nan 8.380 nan 0.000 0.446 107 A N 0.091 122.874 122.820 -0.062 0.000 2.070 107 A HA -0.097 4.217 4.320 -0.012 0.000 0.220 107 A C 0.649 178.053 177.584 -0.301 0.000 1.159 107 A CA 0.475 52.346 52.037 -0.275 0.000 0.656 107 A CB -0.179 18.458 19.000 -0.604 0.000 0.800 107 A HN 0.275 nan 8.150 nan 0.000 0.453 108 W N 0.332 121.626 121.300 -0.010 0.000 2.311 108 W HA 0.375 5.028 4.660 -0.011 0.000 0.317 108 W C 0.655 177.245 176.519 0.117 0.000 1.065 108 W CA -0.864 56.506 57.345 0.041 0.000 1.364 108 W CB 1.044 30.506 29.460 0.003 0.000 1.233 108 W HN -0.010 nan 8.180 nan 0.000 0.409 109 V N 3.755 123.809 119.914 0.232 0.000 2.324 109 V HA -0.349 3.764 4.120 -0.012 0.000 0.250 109 V C 2.295 178.482 176.094 0.155 0.000 1.060 109 V CA 2.700 65.096 62.300 0.160 0.000 1.042 109 V CB -1.077 30.806 31.823 0.099 0.000 0.650 109 V HN 0.694 nan 8.190 nan 0.000 0.450 110 A N -1.161 121.773 122.820 0.190 0.000 1.969 110 A HA -0.256 4.057 4.320 -0.012 0.000 0.218 110 A C 1.932 179.593 177.584 0.129 0.000 1.169 110 A CA 1.762 53.877 52.037 0.129 0.000 0.635 110 A CB -0.788 18.314 19.000 0.171 0.000 0.810 110 A HN 0.754 nan 8.150 nan 0.000 0.445 111 W N 0.677 122.007 121.300 0.050 0.000 2.379 111 W HA -0.147 4.505 4.660 -0.012 0.000 0.307 111 W C 2.394 178.909 176.519 -0.007 0.000 1.200 111 W CA 1.900 59.237 57.345 -0.013 0.000 1.297 111 W CB -0.225 29.194 29.460 -0.068 0.000 1.140 111 W HN 0.295 nan 8.180 nan 0.000 0.507 112 R N 0.319 120.876 120.500 0.096 0.000 2.091 112 R HA -0.193 4.140 4.340 -0.012 0.000 0.238 112 R C 1.704 177.865 176.300 -0.232 0.000 1.136 112 R CA 2.065 58.083 56.100 -0.137 0.000 0.959 112 R CB -0.654 29.717 30.300 0.118 0.000 0.856 112 R HN 0.149 nan 8.270 nan 0.000 0.437 113 N N -0.062 118.554 118.700 -0.139 0.000 2.424 113 N HA -0.020 4.713 4.740 -0.012 0.000 0.178 113 N C 0.795 176.169 175.510 -0.227 0.000 1.060 113 N CA 0.826 53.782 53.050 -0.156 0.000 0.901 113 N CB 0.335 38.761 38.487 -0.101 0.000 0.979 113 N HN 0.340 nan 8.380 nan 0.000 0.451 114 R N -1.713 118.617 120.500 -0.284 0.000 2.544 114 R HA 0.332 4.665 4.340 -0.012 0.000 0.303 114 R C 0.801 176.949 176.300 -0.254 0.000 0.939 114 R CA 0.005 55.885 56.100 -0.366 0.000 1.102 114 R CB 0.478 30.351 30.300 -0.711 0.000 1.440 114 R HN 0.105 nan 8.270 nan 0.000 0.532 115 c N 0.485 118.886 118.600 -0.332 0.000 2.426 115 c HA 0.193 4.756 4.570 -0.012 0.000 0.436 115 c C 0.980 174.757 174.090 -0.520 0.000 1.380 115 c CA -0.402 55.736 56.329 -0.318 0.000 2.446 115 c CB 0.153 42.470 42.510 -0.323 0.000 2.794 115 c HN 0.250 nan 8.230 nan 0.000 0.559 116 K N 1.327 121.108 120.400 -1.031 0.000 2.491 116 K HA 0.297 4.610 4.320 -0.012 0.000 0.279 116 K C 1.112 177.483 176.600 -0.381 0.000 1.026 116 K CA 1.287 57.018 56.287 -0.926 0.000 1.070 116 K CB -0.227 31.568 32.500 -1.174 0.000 0.887 116 K HN 0.686 nan 8.250 nan 0.000 0.481 117 G N 2.475 111.155 108.800 -0.200 0.000 2.159 117 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.256 117 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.256 117 G C 0.162 175.027 174.900 -0.059 0.000 0.977 117 G CA 0.662 45.703 45.100 -0.098 0.000 0.652 117 G HN 0.838 nan 8.290 nan 0.000 0.531 118 T N -2.684 111.841 114.554 -0.048 0.000 2.922 118 T HA 0.571 4.914 4.350 -0.012 0.000 0.281 118 T C -0.157 174.578 174.700 0.059 0.000 1.005 118 T CA 0.221 62.327 62.100 0.011 0.000 0.982 118 T CB 2.073 70.968 68.868 0.044 0.000 1.158 118 T HN 0.068 nan 8.240 nan 0.000 0.566 119 D N 1.048 121.492 120.400 0.073 0.000 2.551 119 D HA 0.170 4.803 4.640 -0.012 0.000 0.223 119 D C 1.597 177.984 176.300 0.146 0.000 1.144 119 D CA -0.350 53.696 54.000 0.077 0.000 1.025 119 D CB -0.376 40.443 40.800 0.031 0.000 1.085 119 D HN 0.524 nan 8.370 nan 0.000 0.506 120 V N 1.235 121.277 119.914 0.214 0.000 2.913 120 V HA -0.203 3.910 4.120 -0.012 0.000 0.260 120 V C 2.031 178.321 176.094 0.327 0.000 1.098 120 V CA 1.359 63.885 62.300 0.377 0.000 1.121 120 V CB -0.776 31.230 31.823 0.305 0.000 0.714 120 V HN 0.343 nan 8.190 nan 0.000 0.487 121 Q N 1.610 121.519 119.800 0.182 0.000 2.226 121 Q HA -0.043 4.290 4.340 -0.012 0.000 0.204 121 Q C 2.135 178.191 176.000 0.092 0.000 0.975 121 Q CA 2.026 57.909 55.803 0.134 0.000 0.866 121 Q CB -0.752 28.035 28.738 0.083 0.000 0.915 121 Q HN 0.745 nan 8.270 nan 0.000 0.440 122 A N -0.710 122.121 122.820 0.019 0.000 2.024 122 A HA -0.167 4.146 4.320 -0.012 0.000 0.220 122 A C 1.493 178.963 177.584 -0.191 0.000 1.164 122 A CA 1.253 53.210 52.037 -0.133 0.000 0.643 122 A CB -1.075 17.767 19.000 -0.264 0.000 0.806 122 A HN 0.676 nan 8.150 nan 0.000 0.451 123 W N -0.105 121.235 121.300 0.067 0.000 2.699 123 W HA 0.105 4.757 4.660 -0.014 0.000 0.249 123 W C 1.567 178.121 176.519 0.058 0.000 1.280 123 W CA 0.857 58.247 57.345 0.075 0.000 1.345 123 W CB -0.119 29.398 29.460 0.096 0.000 1.128 123 W HN 0.526 nan 8.180 nan 0.000 0.642 124 I N -2.866 117.824 120.570 0.199 0.000 4.240 124 I HA 0.388 4.551 4.170 -0.012 0.000 0.331 124 I C 0.679 176.837 176.117 0.069 0.000 1.381 124 I CA -0.633 60.745 61.300 0.131 0.000 1.136 124 I CB -0.177 37.899 38.000 0.126 0.000 1.137 124 I HN -0.403 nan 8.210 nan 0.000 0.411 125 R N 1.972 122.496 120.500 0.040 0.000 2.590 125 R HA 0.431 4.764 4.340 -0.012 0.000 0.274 125 R C 1.315 177.619 176.300 0.007 0.000 1.061 125 R CA 1.503 57.610 56.100 0.012 0.000 1.081 125 R CB 0.610 30.899 30.300 -0.018 0.000 0.984 125 R HN 0.515 nan 8.270 nan 0.000 0.448 126 G N 1.526 110.330 108.800 0.007 0.000 2.179 126 G HA2 -0.303 3.651 3.960 -0.012 0.000 0.260 126 G HA3 -0.303 3.651 3.960 -0.012 0.000 0.260 126 G C -0.028 174.880 174.900 0.013 0.000 0.977 126 G CA 0.105 45.209 45.100 0.006 0.000 0.641 126 G HN 0.632 nan 8.290 nan 0.000 0.533 127 c N 0.305 118.918 118.600 0.020 0.000 2.365 127 c HA 0.699 5.262 4.570 -0.012 0.000 0.351 127 c C 1.024 175.125 174.090 0.018 0.000 1.240 127 c CA -0.824 55.518 56.329 0.022 0.000 2.062 127 c CB 1.061 43.589 42.510 0.030 0.000 2.387 127 c HN 0.566 nan 8.230 nan 0.000 0.537 128 R N 2.551 123.060 120.500 0.015 0.000 2.216 128 R HA 0.665 4.998 4.340 -0.012 0.000 0.332 128 R C -0.919 175.388 176.300 0.012 0.000 1.056 128 R CA 0.119 56.226 56.100 0.012 0.000 0.901 128 R CB 0.068 30.373 30.300 0.009 0.000 1.039 128 R HN 0.722 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502