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 1lsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TSYGILQINS 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 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.169 0.000 1.064 2 V N 4.986 124.897 119.914 -0.005 0.000 2.350 2 V HA 0.417 4.530 4.120 -0.012 0.000 0.276 2 V C -0.263 175.850 176.094 0.032 0.000 1.028 2 V CA -0.515 61.845 62.300 0.100 0.000 0.860 2 V CB 0.346 32.225 31.823 0.093 0.000 0.990 2 V HN 0.536 nan 8.190 nan 0.000 0.453 3 F N 2.627 122.599 119.950 0.037 0.000 2.382 3 F HA 0.580 5.109 4.527 0.003 0.000 0.331 3 F C 1.282 177.003 175.800 -0.133 0.000 1.121 3 F CA 0.402 58.355 58.000 -0.078 0.000 1.183 3 F CB 0.833 39.722 39.000 -0.186 0.000 1.207 3 F HN 0.555 nan 8.300 nan 0.000 0.555 4 G N 1.513 110.325 108.800 0.021 0.000 2.537 4 G HA2 0.216 4.168 3.960 -0.012 0.000 0.273 4 G HA3 0.216 4.168 3.960 -0.012 0.000 0.273 4 G C 0.756 175.500 174.900 -0.261 0.000 1.189 4 G CA -0.560 44.512 45.100 -0.046 0.000 0.881 4 G HN 0.759 nan 8.290 nan 0.000 0.535 5 R N -0.358 119.997 120.500 -0.241 0.000 2.070 5 R HA -0.113 4.220 4.340 -0.012 0.000 0.233 5 R C 2.372 178.580 176.300 -0.154 0.000 1.137 5 R CA 2.130 58.053 56.100 -0.295 0.000 0.945 5 R CB -0.606 29.749 30.300 0.091 0.000 0.845 5 R HN 0.543 nan 8.270 nan 0.000 0.430 6 c N 0.472 119.046 118.600 -0.044 0.000 2.446 6 c HA 0.018 4.581 4.570 -0.012 0.000 0.279 6 c C 2.468 176.551 174.090 -0.012 0.000 1.366 6 c CA 0.403 56.725 56.329 -0.012 0.000 1.763 6 c CB -0.677 41.839 42.510 0.010 0.000 1.929 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 0.894 121.096 120.200 0.003 0.000 2.051 7 E HA -0.240 4.103 4.350 -0.012 0.000 0.192 7 E C 2.053 178.722 176.600 0.114 0.000 0.991 7 E CA 1.129 57.575 56.400 0.078 0.000 0.799 7 E CB -0.164 29.603 29.700 0.111 0.000 0.748 7 E HN 0.522 nan 8.360 nan 0.000 0.449 8 L N 0.781 122.007 121.223 0.005 0.000 2.056 8 L HA -0.037 4.296 4.340 -0.012 0.000 0.207 8 L C 2.277 179.018 176.870 -0.215 0.000 1.078 8 L CA 2.020 56.685 54.840 -0.291 0.000 0.749 8 L CB -0.636 41.075 42.059 -0.581 0.000 0.901 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.302 122.440 122.820 -0.129 0.000 1.908 9 A HA -0.190 4.123 4.320 -0.012 0.000 0.218 9 A C 2.450 180.011 177.584 -0.038 0.000 1.181 9 A CA 2.080 54.083 52.037 -0.057 0.000 0.627 9 A CB -1.218 17.782 19.000 0.000 0.000 0.818 9 A HN 0.581 nan 8.150 nan 0.000 0.445 10 A N -0.429 122.379 122.820 -0.020 0.000 1.898 10 A HA 0.232 4.545 4.320 -0.012 0.000 0.216 10 A C 2.500 180.083 177.584 -0.001 0.000 1.181 10 A CA 1.925 53.960 52.037 -0.003 0.000 0.620 10 A CB -0.964 18.044 19.000 0.012 0.000 0.819 10 A HN 1.061 nan 8.150 nan 0.000 0.442 11 A N -0.451 122.375 122.820 0.010 0.000 1.902 11 A HA -0.110 4.202 4.320 -0.012 0.000 0.217 11 A C 2.249 179.874 177.584 0.069 0.000 1.181 11 A CA 1.775 53.848 52.037 0.060 0.000 0.623 11 A CB -0.541 18.488 19.000 0.048 0.000 0.818 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -0.935 118.612 119.600 -0.088 0.000 2.159 12 M HA -0.144 4.329 4.480 -0.012 0.000 0.263 12 M C 2.277 178.513 176.300 -0.108 0.000 1.063 12 M CA 1.940 57.147 55.300 -0.155 0.000 1.110 12 M CB -0.288 32.178 32.600 -0.222 0.000 1.374 12 M HN 0.463 nan 8.290 nan 0.000 0.411 13 K N 0.519 120.881 120.400 -0.063 0.000 2.026 13 K HA -0.185 4.128 4.320 -0.012 0.000 0.208 13 K C 2.160 178.730 176.600 -0.051 0.000 1.048 13 K CA 1.370 57.630 56.287 -0.045 0.000 0.929 13 K CB -0.092 32.398 32.500 -0.018 0.000 0.713 13 K HN 0.160 nan 8.250 nan 0.000 0.439 14 R N -0.261 120.203 120.500 -0.059 0.000 2.120 14 R HA -0.134 4.199 4.340 -0.012 0.000 0.234 14 R C 1.152 177.328 176.300 -0.207 0.000 1.123 14 R CA 1.691 57.714 56.100 -0.128 0.000 0.975 14 R CB -0.138 30.070 30.300 -0.153 0.000 0.866 14 R HN 0.383 nan 8.270 nan 0.000 0.446 15 H N -1.515 117.478 119.070 -0.128 0.000 2.543 15 H HA 0.192 4.740 4.556 -0.014 0.000 0.269 15 H C 0.842 176.054 175.328 -0.193 0.000 1.005 15 H CA 0.724 56.675 56.048 -0.160 0.000 1.146 15 H CB 0.723 30.364 29.762 -0.202 0.000 1.353 15 H HN 0.539 nan 8.280 nan 0.000 0.595 16 G N 0.321 109.075 108.800 -0.078 0.000 2.136 16 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.242 16 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.242 16 G C 0.876 175.709 174.900 -0.111 0.000 0.989 16 G CA 0.360 45.419 45.100 -0.069 0.000 0.682 16 G HN 0.443 nan 8.290 nan 0.000 0.522 17 L N -0.138 120.939 121.223 -0.243 0.000 2.375 17 L HA 0.177 4.510 4.340 -0.012 0.000 0.215 17 L C 1.276 178.061 176.870 -0.141 0.000 1.108 17 L CA 0.251 54.830 54.840 -0.436 0.000 0.830 17 L CB -0.005 41.491 42.059 -0.939 0.000 0.959 17 L HN 0.245 nan 8.230 nan 0.000 0.457 18 D N 1.068 121.462 120.400 -0.009 0.000 2.434 18 D HA -0.034 4.599 4.640 -0.012 0.000 0.252 18 D C 0.373 176.767 176.300 0.158 0.000 1.185 18 D CA 0.475 54.545 54.000 0.117 0.000 0.886 18 D CB 0.173 41.022 40.800 0.081 0.000 1.148 18 D HN 0.095 nan 8.370 nan 0.000 0.483 19 N N 1.648 120.492 118.700 0.240 0.000 2.741 19 N HA -0.309 4.424 4.740 -0.012 0.000 0.251 19 N C -0.927 174.716 175.510 0.222 0.000 1.112 19 N CA 0.372 53.548 53.050 0.209 0.000 0.750 19 N CB -1.636 36.915 38.487 0.107 0.000 1.119 19 N HN 0.460 nan 8.380 nan 0.000 0.561 20 Y N 1.705 122.137 120.300 0.221 0.000 2.496 20 Y HA 0.134 4.677 4.550 -0.011 0.000 0.334 20 Y C 0.972 177.068 175.900 0.326 0.000 1.080 20 Y CA -0.010 58.201 58.100 0.185 0.000 1.355 20 Y CB 0.405 38.901 38.460 0.060 0.000 1.193 20 Y HN 0.052 nan 8.280 nan 0.000 0.523 21 R N 4.003 124.322 120.500 -0.302 0.000 3.741 21 R HA -0.213 4.120 4.340 -0.012 0.000 0.292 21 R C 1.001 177.308 176.300 0.012 0.000 1.176 21 R CA 0.998 57.040 56.100 -0.096 0.000 0.794 21 R CB -2.179 28.173 30.300 0.086 0.000 1.213 21 R HN 1.433 nan 8.270 nan 0.000 0.494 22 G N -1.721 107.068 108.800 -0.018 0.000 2.179 22 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.260 22 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.260 22 G C -0.211 174.578 174.900 -0.185 0.000 0.977 22 G CA 0.445 45.470 45.100 -0.124 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.533 23 Y N 2.337 122.695 120.300 0.096 0.000 2.367 23 Y HA 0.526 5.069 4.550 -0.012 0.000 0.342 23 Y C 1.265 177.272 175.900 0.179 0.000 0.979 23 Y CA -0.220 57.902 58.100 0.036 0.000 1.161 23 Y CB 1.197 39.507 38.460 -0.250 0.000 1.155 23 Y HN 0.379 nan 8.280 nan 0.000 0.503 24 S N 2.465 118.309 115.700 0.241 0.000 2.576 24 S HA -0.042 4.421 4.470 -0.012 0.000 0.272 24 S C 1.181 175.988 174.600 0.344 0.000 1.352 24 S CA -0.703 57.644 58.200 0.245 0.000 1.021 24 S CB 0.688 63.990 63.200 0.170 0.000 0.887 24 S HN 0.767 nan 8.310 nan 0.000 0.542 25 L N 2.809 124.217 121.223 0.309 0.000 2.043 25 L HA 0.039 4.372 4.340 -0.012 0.000 0.212 25 L C 2.522 179.559 176.870 0.278 0.000 1.075 25 L CA 2.492 57.519 54.840 0.311 0.000 0.752 25 L CB -1.545 40.618 42.059 0.172 0.000 0.891 25 L HN 1.024 nan 8.230 nan 0.000 0.432 26 G N -0.956 107.990 108.800 0.243 0.000 2.475 26 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.220 26 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.220 26 G C 1.496 176.531 174.900 0.225 0.000 1.125 26 G CA 0.928 46.193 45.100 0.275 0.000 0.755 26 G HN 0.491 nan 8.290 nan 0.000 0.565 27 N N 0.120 118.925 118.700 0.175 0.000 2.120 27 N HA -0.109 4.624 4.740 -0.012 0.000 0.188 27 N C 2.002 177.418 175.510 -0.157 0.000 1.024 27 N CA 1.234 54.330 53.050 0.078 0.000 0.852 27 N CB -0.292 38.153 38.487 -0.069 0.000 1.003 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.142 122.378 121.300 -0.107 0.000 2.381 28 W HA -0.030 4.623 4.660 -0.012 0.000 0.301 28 W C 2.348 178.725 176.519 -0.237 0.000 1.205 28 W CA 0.089 57.280 57.345 -0.256 0.000 1.285 28 W CB -0.617 28.707 29.460 -0.227 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.571 119.373 119.914 0.051 0.000 2.453 29 V HA -0.307 3.806 4.120 -0.012 0.000 0.247 29 V C 2.142 178.024 176.094 -0.355 0.000 1.048 29 V CA 1.633 63.907 62.300 -0.042 0.000 1.049 29 V CB -1.102 30.767 31.823 0.076 0.000 0.672 29 V HN 0.415 nan 8.190 nan 0.000 0.457 30 c N 0.546 118.796 118.600 -0.582 0.000 2.432 30 c HA -0.116 4.447 4.570 -0.012 0.000 0.277 30 c C 3.103 176.868 174.090 -0.541 0.000 1.249 30 c CA 0.982 56.681 56.329 -1.050 0.000 1.725 30 c CB -1.169 41.022 42.510 -0.531 0.000 2.028 30 c HN 0.577 nan 8.230 nan 0.000 0.477 31 A N 0.290 122.971 122.820 -0.231 0.000 1.902 31 A HA 0.084 4.397 4.320 -0.012 0.000 0.217 31 A C 2.464 179.913 177.584 -0.224 0.000 1.181 31 A CA 2.287 54.225 52.037 -0.165 0.000 0.623 31 A CB -1.147 17.642 19.000 -0.352 0.000 0.818 31 A HN 0.853 nan 8.150 nan 0.000 0.443 32 A N -0.165 122.518 122.820 -0.228 0.000 1.930 32 A HA -0.125 4.188 4.320 -0.012 0.000 0.217 32 A C 2.053 179.461 177.584 -0.293 0.000 1.175 32 A CA 2.314 54.267 52.037 -0.140 0.000 0.627 32 A CB -0.407 18.599 19.000 0.009 0.000 0.815 32 A HN 0.476 nan 8.150 nan 0.000 0.443 33 K N -0.555 119.461 120.400 -0.640 0.000 2.009 33 K HA -0.125 4.188 4.320 -0.012 0.000 0.210 33 K C 1.233 177.302 176.600 -0.885 0.000 1.049 33 K CA 1.964 57.472 56.287 -1.299 0.000 0.929 33 K CB -0.598 30.812 32.500 -1.815 0.000 0.714 33 K HN 0.358 nan 8.250 nan 0.000 0.440 34 F N 0.965 120.708 119.950 -0.344 0.000 2.664 34 F HA 0.161 4.682 4.527 -0.010 0.000 0.296 34 F C 2.011 177.743 175.800 -0.113 0.000 1.125 34 F CA 0.412 58.296 58.000 -0.194 0.000 1.444 34 F CB 0.017 38.935 39.000 -0.136 0.000 1.114 34 F HN 0.083 nan 8.300 nan 0.000 0.576 35 E N -0.302 119.914 120.200 0.026 0.000 2.086 35 E HA -0.056 4.287 4.350 -0.012 0.000 0.190 35 E C 2.032 178.647 176.600 0.024 0.000 0.975 35 E CA 1.595 58.032 56.400 0.062 0.000 0.813 35 E CB -0.229 29.520 29.700 0.082 0.000 0.768 35 E HN 0.382 nan 8.360 nan 0.000 0.457 36 S N -0.761 114.919 115.700 -0.033 0.000 2.687 36 S HA 0.082 4.545 4.470 -0.012 0.000 0.247 36 S C 0.503 175.069 174.600 -0.057 0.000 1.050 36 S CA 0.261 58.453 58.200 -0.013 0.000 1.063 36 S CB 0.234 63.452 63.200 0.030 0.000 1.039 36 S HN 0.083 nan 8.310 nan 0.000 0.580 37 N N 1.083 119.659 118.700 -0.206 0.000 2.735 37 N HA -0.219 4.513 4.740 -0.012 0.000 0.248 37 N C -0.486 174.912 175.510 -0.188 0.000 1.083 37 N CA 0.882 53.727 53.050 -0.342 0.000 0.703 37 N CB -2.390 36.008 38.487 -0.148 0.000 1.005 37 N HN 0.551 nan 8.380 nan 0.000 0.550 38 F N -3.888 116.045 119.950 -0.029 0.000 2.988 38 F HA -0.265 4.255 4.527 -0.012 0.000 0.287 38 F C 0.736 176.601 175.800 0.110 0.000 0.781 38 F CA 0.744 58.759 58.000 0.026 0.000 1.221 38 F CB -2.122 36.920 39.000 0.070 0.000 1.392 38 F HN 0.450 nan 8.300 nan 0.000 0.425 39 N N 0.776 119.608 118.700 0.220 0.000 2.437 39 N HA 0.325 5.058 4.740 -0.012 0.000 0.259 39 N C 1.150 176.756 175.510 0.160 0.000 0.983 39 N CA 0.520 53.678 53.050 0.180 0.000 0.937 39 N CB 1.266 39.819 38.487 0.109 0.000 1.122 39 N HN 0.183 nan 8.380 nan 0.000 0.499 40 T N 0.805 115.474 114.554 0.191 0.000 2.881 40 T HA -0.139 4.204 4.350 -0.012 0.000 0.270 40 T C 1.025 175.798 174.700 0.122 0.000 1.068 40 T CA 1.224 63.420 62.100 0.160 0.000 1.131 40 T CB -0.094 68.885 68.868 0.185 0.000 0.871 40 T HN 0.584 nan 8.240 nan 0.000 0.479 41 Q N 0.827 120.690 119.800 0.105 0.000 2.403 41 Q HA 0.438 4.771 4.340 -0.012 0.000 0.203 41 Q C 0.822 176.868 176.000 0.077 0.000 0.932 41 Q CA -0.151 55.707 55.803 0.091 0.000 0.945 41 Q CB 0.095 28.875 28.738 0.072 0.000 1.045 41 Q HN 0.698 nan 8.270 nan 0.000 0.511 42 A N 1.861 124.722 122.820 0.068 0.000 2.520 42 A HA 0.239 4.551 4.320 -0.012 0.000 0.245 42 A C 0.390 177.975 177.584 0.001 0.000 1.072 42 A CA 0.243 52.301 52.037 0.035 0.000 0.761 42 A CB 0.067 19.088 19.000 0.035 0.000 1.004 42 A HN 0.219 nan 8.150 nan 0.000 0.499 43 T N 0.660 115.181 114.554 -0.055 0.000 2.900 43 T HA 0.719 5.062 4.350 -0.012 0.000 0.295 43 T C -0.865 173.744 174.700 -0.152 0.000 1.044 43 T CA -1.075 60.910 62.100 -0.191 0.000 0.995 43 T CB 1.543 70.272 68.868 -0.230 0.000 1.072 43 T HN 0.560 nan 8.240 nan 0.000 0.473 44 N N 1.112 119.697 118.700 -0.191 0.000 2.425 44 N HA 0.345 5.078 4.740 -0.012 0.000 0.289 44 N C -1.238 174.199 175.510 -0.122 0.000 1.074 44 N CA -0.715 52.270 53.050 -0.108 0.000 0.905 44 N CB 3.092 41.547 38.487 -0.053 0.000 1.586 44 N HN 0.646 nan 8.380 nan 0.000 0.490 45 R N 1.244 121.694 120.500 -0.083 0.000 2.390 45 R HA 0.308 4.641 4.340 -0.012 0.000 0.291 45 R C -0.294 175.987 176.300 -0.032 0.000 1.070 45 R CA -0.100 55.963 56.100 -0.062 0.000 1.014 45 R CB 0.513 30.788 30.300 -0.042 0.000 1.007 45 R HN 0.549 nan 8.270 nan 0.000 0.466 46 N N -0.228 118.461 118.700 -0.019 0.000 2.478 46 N HA 0.179 4.912 4.740 -0.012 0.000 0.275 46 N C 0.553 176.062 175.510 -0.001 0.000 1.221 46 N CA -0.402 52.647 53.050 -0.001 0.000 0.979 46 N CB 1.227 39.722 38.487 0.014 0.000 1.202 46 N HN 0.653 nan 8.380 nan 0.000 0.564 47 T N -2.248 112.309 114.554 0.005 0.000 2.821 47 T HA -0.166 4.177 4.350 -0.012 0.000 0.267 47 T C 1.055 175.755 174.700 -0.000 0.000 1.046 47 T CA 1.158 63.260 62.100 0.003 0.000 1.139 47 T CB -0.439 68.433 68.868 0.008 0.000 0.871 47 T HN 0.685 nan 8.240 nan 0.000 0.454 48 D N 1.754 122.154 120.400 0.000 0.000 2.392 48 D HA 0.145 4.778 4.640 -0.012 0.000 0.228 48 D C 1.663 177.951 176.300 -0.021 0.000 1.003 48 D CA 0.728 54.722 54.000 -0.010 0.000 0.917 48 D CB -1.022 39.772 40.800 -0.010 0.000 0.890 48 D HN 0.635 nan 8.370 nan 0.000 0.532 49 G N -0.230 108.561 108.800 -0.015 0.000 2.176 49 G HA2 -0.296 3.656 3.960 -0.012 0.000 0.253 49 G HA3 -0.296 3.656 3.960 -0.012 0.000 0.253 49 G C 0.459 175.350 174.900 -0.016 0.000 0.979 49 G CA 0.540 45.630 45.100 -0.017 0.000 0.641 49 G HN 0.863 nan 8.290 nan 0.000 0.530 50 S N -0.570 115.120 115.700 -0.017 0.000 2.655 50 S HA 0.764 5.227 4.470 -0.012 0.000 0.265 50 S C 0.085 174.693 174.600 0.012 0.000 1.240 50 S CA 0.677 58.876 58.200 -0.001 0.000 0.986 50 S CB 1.957 65.145 63.200 -0.020 0.000 0.985 50 S HN 0.689 nan 8.310 nan 0.000 0.562 51 T N 1.349 115.932 114.554 0.048 0.000 2.893 51 T HA 0.589 4.932 4.350 -0.012 0.000 0.291 51 T C -0.743 173.901 174.700 -0.093 0.000 1.028 51 T CA -0.627 61.420 62.100 -0.089 0.000 0.995 51 T CB 1.662 70.410 68.868 -0.200 0.000 1.051 51 T HN 0.618 nan 8.240 nan 0.000 0.470 52 S N 1.377 116.946 115.700 -0.218 0.000 2.489 52 S HA 0.670 5.133 4.470 -0.012 0.000 0.291 52 S C -1.404 173.026 174.600 -0.283 0.000 1.151 52 S CA -0.632 57.525 58.200 -0.071 0.000 1.082 52 S CB 0.417 63.625 63.200 0.013 0.000 1.019 52 S HN 0.559 nan 8.310 nan 0.000 0.492 53 Y N 0.740 121.093 120.300 0.088 0.000 2.391 53 Y HA 0.628 5.170 4.550 -0.013 0.000 0.341 53 Y C 0.751 176.697 175.900 0.077 0.000 0.965 53 Y CA 0.022 58.167 58.100 0.075 0.000 1.067 53 Y CB 1.742 40.243 38.460 0.068 0.000 1.199 53 Y HN 1.052 nan 8.280 nan 0.000 0.450 54 G N 1.705 110.625 108.800 0.202 0.000 2.681 54 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.220 54 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.220 54 G C 0.437 175.401 174.900 0.107 0.000 1.353 54 G CA -0.108 45.080 45.100 0.147 0.000 0.872 54 G HN 0.767 nan 8.290 nan 0.000 0.557 55 I N -0.193 120.424 120.570 0.078 0.000 2.248 55 I HA -0.012 4.151 4.170 -0.012 0.000 0.248 55 I C 2.075 178.208 176.117 0.027 0.000 1.107 55 I CA 2.092 63.417 61.300 0.042 0.000 1.373 55 I CB -0.146 37.839 38.000 -0.026 0.000 1.055 55 I HN 0.410 nan 8.210 nan 0.000 0.418 56 L N 0.426 121.685 121.223 0.059 0.000 2.910 56 L HA 0.233 4.566 4.340 -0.012 0.000 0.252 56 L C 0.022 177.074 176.870 0.303 0.000 1.195 56 L CA -0.186 54.712 54.840 0.098 0.000 1.003 56 L CB 0.021 42.112 42.059 0.052 0.000 1.328 56 L HN 0.146 nan 8.230 nan 0.000 0.540 57 Q N 1.214 121.144 119.800 0.216 0.000 2.437 57 Q HA -0.187 4.146 4.340 -0.012 0.000 0.354 57 Q C -0.190 175.958 176.000 0.246 0.000 1.402 57 Q CA 1.032 56.963 55.803 0.213 0.000 1.020 57 Q CB -1.528 27.320 28.738 0.183 0.000 1.220 57 Q HN 0.506 nan 8.270 nan 0.000 0.368 58 I N 1.099 121.822 120.570 0.255 0.000 2.474 58 I HA 0.097 4.260 4.170 -0.012 0.000 0.287 58 I C 1.199 177.510 176.117 0.324 0.000 1.048 58 I CA -0.078 61.356 61.300 0.224 0.000 1.383 58 I CB 0.719 38.824 38.000 0.175 0.000 1.412 58 I HN 0.188 nan 8.210 nan 0.000 0.531 59 N N 3.551 122.466 118.700 0.358 0.000 2.473 59 N HA 0.079 4.812 4.740 -0.012 0.000 0.291 59 N C 0.798 176.514 175.510 0.343 0.000 1.083 59 N CA -0.238 53.022 53.050 0.349 0.000 0.951 59 N CB 1.638 40.312 38.487 0.312 0.000 1.164 59 N HN 0.674 nan 8.380 nan 0.000 0.480 60 S N 2.842 118.695 115.700 0.256 0.000 2.522 60 S HA -0.075 4.388 4.470 -0.012 0.000 0.227 60 S C 1.692 176.256 174.600 -0.060 0.000 0.986 60 S CA 0.214 58.494 58.200 0.132 0.000 0.929 60 S CB 0.054 63.368 63.200 0.189 0.000 0.769 60 S HN 0.672 nan 8.310 nan 0.000 0.529 61 R N 0.655 121.050 120.500 -0.175 0.000 2.092 61 R HA 0.047 4.380 4.340 -0.012 0.000 0.231 61 R C 1.142 176.906 176.300 -0.892 0.000 1.119 61 R CA 1.737 57.507 56.100 -0.550 0.000 0.970 61 R CB -0.500 29.418 30.300 -0.636 0.000 0.864 61 R HN 0.646 nan 8.270 nan 0.000 0.440 62 W N -3.239 117.893 121.300 -0.280 0.000 2.904 62 W HA 0.270 4.923 4.660 -0.012 0.000 0.265 62 W C 1.140 177.197 176.519 -0.771 0.000 1.138 62 W CA -0.638 56.299 57.345 -0.680 0.000 1.455 62 W CB -0.061 28.672 29.460 -1.212 0.000 0.924 62 W HN -0.007 nan 8.180 nan 0.000 0.619 63 W N -0.317 121.080 121.300 0.162 0.000 2.871 63 W HA 0.266 4.919 4.660 -0.012 0.000 0.267 63 W C 0.658 177.203 176.519 0.043 0.000 1.180 63 W CA -0.045 57.365 57.345 0.108 0.000 1.463 63 W CB 0.004 29.526 29.460 0.102 0.000 0.966 63 W HN -0.320 nan 8.180 nan 0.000 0.605 64 c N -0.585 118.117 118.600 0.170 0.000 3.171 64 c HA 0.684 5.247 4.570 -0.012 0.000 0.308 64 c C -0.626 173.451 174.090 -0.021 0.000 1.334 64 c CA -1.310 55.053 56.329 0.057 0.000 1.473 64 c CB 0.965 43.477 42.510 0.004 0.000 1.866 64 c HN 0.162 nan 8.230 nan 0.000 0.465 65 N N 0.794 119.461 118.700 -0.056 0.000 2.419 65 N HA 0.502 5.235 4.740 -0.012 0.000 0.277 65 N C 0.027 175.476 175.510 -0.102 0.000 1.006 65 N CA -0.100 52.910 53.050 -0.066 0.000 0.923 65 N CB 1.083 39.540 38.487 -0.050 0.000 1.140 65 N HN 0.854 nan 8.380 nan 0.000 0.488 66 D N 1.993 122.346 120.400 -0.079 0.000 2.503 66 D HA 0.196 4.829 4.640 -0.012 0.000 0.218 66 D C 1.045 177.334 176.300 -0.019 0.000 1.183 66 D CA 0.104 54.063 54.000 -0.070 0.000 0.827 66 D CB -0.384 40.414 40.800 -0.003 0.000 1.034 66 D HN 0.712 nan 8.370 nan 0.000 0.510 67 G N 2.115 110.899 108.800 -0.026 0.000 2.175 67 G HA2 -0.393 3.560 3.960 -0.012 0.000 0.265 67 G HA3 -0.393 3.560 3.960 -0.012 0.000 0.265 67 G C 0.854 175.748 174.900 -0.010 0.000 0.979 67 G CA 0.637 45.726 45.100 -0.019 0.000 0.663 67 G HN 0.660 nan 8.290 nan 0.000 0.533 68 R N -1.237 119.262 120.500 -0.000 0.000 2.592 68 R HA 0.386 4.719 4.340 -0.012 0.000 0.439 68 R C -0.339 175.956 176.300 -0.009 0.000 0.995 68 R CA 0.216 56.316 56.100 0.001 0.000 1.141 68 R CB -0.042 30.269 30.300 0.019 0.000 1.495 68 R HN 0.161 nan 8.270 nan 0.000 0.579 69 T N 2.906 117.444 114.554 -0.027 0.000 2.947 69 T HA 0.347 4.690 4.350 -0.012 0.000 0.337 69 T C -2.583 172.068 174.700 -0.082 0.000 1.139 69 T CA -1.605 60.462 62.100 -0.055 0.000 0.992 69 T CB 1.619 70.447 68.868 -0.067 0.000 1.043 69 T HN -0.018 nan 8.240 nan 0.000 0.498 70 P HA 0.196 nan 4.420 nan 0.000 0.261 70 P C 1.075 178.303 177.300 -0.119 0.000 1.183 70 P CA 0.907 63.959 63.100 -0.081 0.000 0.761 70 P CB 0.216 31.878 31.700 -0.063 0.000 0.785 71 G N 2.166 110.897 108.800 -0.115 0.000 2.198 71 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.260 71 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.260 71 G C 0.277 175.045 174.900 -0.220 0.000 1.025 71 G CA 0.235 45.250 45.100 -0.141 0.000 0.769 71 G HN 0.741 nan 8.290 nan 0.000 0.507 72 S N -1.048 114.518 115.700 -0.223 0.000 2.601 72 S HA 0.652 5.115 4.470 -0.012 0.000 0.271 72 S C 1.213 175.667 174.600 -0.243 0.000 1.305 72 S CA -0.584 57.430 58.200 -0.310 0.000 1.022 72 S CB 1.897 64.955 63.200 -0.237 0.000 0.940 72 S HN 0.296 nan 8.310 nan 0.000 0.525 73 R N 0.774 121.110 120.500 -0.274 0.000 2.280 73 R HA 0.126 4.459 4.340 -0.012 0.000 0.195 73 R C 0.146 176.392 176.300 -0.090 0.000 0.935 73 R CA 0.194 56.209 56.100 -0.143 0.000 1.033 73 R CB -0.766 29.493 30.300 -0.069 0.000 0.964 73 R HN 0.838 nan 8.270 nan 0.000 0.489 74 N N 1.517 120.164 118.700 -0.087 0.000 2.698 74 N HA -0.181 4.551 4.740 -0.012 0.000 0.258 74 N C 0.495 176.018 175.510 0.021 0.000 0.978 74 N CA 0.084 53.121 53.050 -0.021 0.000 0.777 74 N CB -0.611 37.863 38.487 -0.021 0.000 0.907 74 N HN 0.068 nan 8.380 nan 0.000 0.543 75 L N -0.894 120.335 121.223 0.011 0.000 2.187 75 L HA -0.104 4.229 4.340 -0.012 0.000 0.213 75 L C 2.175 179.181 176.870 0.226 0.000 1.100 75 L CA 1.165 56.054 54.840 0.081 0.000 0.765 75 L CB -0.904 41.113 42.059 -0.070 0.000 0.904 75 L HN 0.619 nan 8.230 nan 0.000 0.437 76 c N -1.014 117.758 118.600 0.285 0.000 2.626 76 c HA 0.193 4.756 4.570 -0.012 0.000 0.266 76 c C 1.287 175.444 174.090 0.112 0.000 1.317 76 c CA -0.399 56.057 56.329 0.213 0.000 1.716 76 c CB -1.622 41.020 42.510 0.218 0.000 1.819 76 c HN 0.753 nan 8.230 nan 0.000 0.578 77 N N 0.276 119.028 118.700 0.085 0.000 2.708 77 N HA -0.214 4.519 4.740 -0.012 0.000 0.255 77 N C -1.068 174.459 175.510 0.028 0.000 1.046 77 N CA 0.501 53.578 53.050 0.044 0.000 0.715 77 N CB -1.118 37.393 38.487 0.040 0.000 0.895 77 N HN 0.541 nan 8.380 nan 0.000 0.545 78 I N 0.275 120.858 120.570 0.022 0.000 2.752 78 I HA 0.541 4.703 4.170 -0.012 0.000 0.295 78 I C -2.342 173.758 176.117 -0.028 0.000 1.219 78 I CA -2.000 59.301 61.300 0.001 0.000 1.030 78 I CB 2.078 40.087 38.000 0.014 0.000 1.259 78 I HN -0.048 nan 8.210 nan 0.000 0.423 79 P HA 0.082 nan 4.420 nan 0.000 0.268 79 P C 0.621 177.829 177.300 -0.153 0.000 1.204 79 P CA 0.094 63.138 63.100 -0.093 0.000 0.768 79 P CB 0.746 32.402 31.700 -0.072 0.000 0.842 80 c N 1.995 120.423 118.600 -0.288 0.000 2.411 80 c HA -0.135 4.428 4.570 -0.012 0.000 0.279 80 c C 2.989 176.809 174.090 -0.449 0.000 1.288 80 c CA 1.795 57.790 56.329 -0.558 0.000 1.764 80 c CB -1.868 39.887 42.510 -1.259 0.000 1.974 80 c HN 0.716 nan 8.230 nan 0.000 0.498 81 S N 1.927 117.463 115.700 -0.273 0.000 2.419 81 S HA -0.128 4.335 4.470 -0.012 0.000 0.235 81 S C 1.908 176.481 174.600 -0.045 0.000 1.019 81 S CA 1.345 59.485 58.200 -0.101 0.000 0.982 81 S CB -0.522 62.649 63.200 -0.048 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.637 124.423 122.820 -0.057 0.000 2.070 82 A HA 0.219 4.532 4.320 -0.012 0.000 0.220 82 A C 2.090 179.670 177.584 -0.008 0.000 1.159 82 A CA 0.989 53.012 52.037 -0.024 0.000 0.656 82 A CB -0.727 18.257 19.000 -0.027 0.000 0.800 82 A HN 0.592 nan 8.150 nan 0.000 0.453 83 L N -0.838 120.380 121.223 -0.008 0.000 2.599 83 L HA 0.086 4.419 4.340 -0.012 0.000 0.230 83 L C 1.337 178.253 176.870 0.077 0.000 1.141 83 L CA 0.174 55.035 54.840 0.035 0.000 0.877 83 L CB -0.158 41.941 42.059 0.066 0.000 1.009 83 L HN 0.347 nan 8.230 nan 0.000 0.447 84 L N -1.692 119.579 121.223 0.080 0.000 2.640 84 L HA 0.157 4.490 4.340 -0.012 0.000 0.230 84 L C 1.263 178.181 176.870 0.081 0.000 1.123 84 L CA -0.155 54.747 54.840 0.103 0.000 0.900 84 L CB 0.240 42.374 42.059 0.126 0.000 1.146 84 L HN 0.059 nan 8.230 nan 0.000 0.484 85 S N 0.083 115.819 115.700 0.060 0.000 2.568 85 S HA -0.007 4.456 4.470 -0.012 0.000 0.282 85 S C 1.561 176.209 174.600 0.080 0.000 1.338 85 S CA 0.140 58.373 58.200 0.054 0.000 1.045 85 S CB 1.038 64.259 63.200 0.034 0.000 0.873 85 S HN 0.410 nan 8.310 nan 0.000 0.516 86 S N 2.070 117.814 115.700 0.074 0.000 2.442 86 S HA -0.092 4.371 4.470 -0.012 0.000 0.236 86 S C 0.434 175.124 174.600 0.151 0.000 1.007 86 S CA 0.675 58.933 58.200 0.096 0.000 0.965 86 S CB -0.398 62.812 63.200 0.017 0.000 0.773 86 S HN 0.807 nan 8.310 nan 0.000 0.504 87 D N 1.737 122.194 120.400 0.096 0.000 2.313 87 D HA 0.228 4.861 4.640 -0.012 0.000 0.239 87 D C 0.990 177.303 176.300 0.022 0.000 1.142 87 D CA -0.747 53.305 54.000 0.087 0.000 0.847 87 D CB 0.633 41.469 40.800 0.060 0.000 1.082 87 D HN 0.402 nan 8.370 nan 0.000 0.480 88 I N 0.845 121.392 120.570 -0.039 0.000 3.444 88 I HA -0.014 4.149 4.170 -0.012 0.000 0.287 88 I C 1.120 177.040 176.117 -0.329 0.000 1.302 88 I CA -0.060 61.123 61.300 -0.194 0.000 1.368 88 I CB -0.281 37.522 38.000 -0.329 0.000 1.048 88 I HN 0.130 nan 8.210 nan 0.000 0.487 89 T N 1.964 116.345 114.554 -0.288 0.000 2.665 89 T HA -0.222 4.121 4.350 -0.012 0.000 0.268 89 T C 2.138 176.741 174.700 -0.161 0.000 1.035 89 T CA 2.142 64.095 62.100 -0.246 0.000 1.151 89 T CB -0.296 68.574 68.868 0.004 0.000 0.862 89 T HN 0.653 nan 8.240 nan 0.000 0.438 90 A N 0.979 123.742 122.820 -0.095 0.000 1.930 90 A HA -0.058 4.255 4.320 -0.012 0.000 0.217 90 A C 2.629 180.164 177.584 -0.082 0.000 1.175 90 A CA 1.831 53.828 52.037 -0.066 0.000 0.627 90 A CB -0.802 18.178 19.000 -0.032 0.000 0.815 90 A HN 0.426 nan 8.150 nan 0.000 0.443 91 S N -0.497 115.142 115.700 -0.102 0.000 2.356 91 S HA -0.133 4.330 4.470 -0.012 0.000 0.223 91 S C 1.926 176.429 174.600 -0.162 0.000 1.032 91 S CA 1.487 59.629 58.200 -0.096 0.000 1.005 91 S CB -0.415 62.727 63.200 -0.096 0.000 0.867 91 S HN 0.352 nan 8.310 nan 0.000 0.449 92 V N 2.576 122.330 119.914 -0.267 0.000 2.295 92 V HA -0.214 3.899 4.120 -0.012 0.000 0.246 92 V C 1.846 177.760 176.094 -0.299 0.000 1.049 92 V CA 1.805 63.891 62.300 -0.357 0.000 1.024 92 V CB -0.946 30.605 31.823 -0.454 0.000 0.648 92 V HN 0.514 nan 8.190 nan 0.000 0.447 93 N N -0.987 117.587 118.700 -0.209 0.000 2.166 93 N HA -0.217 4.516 4.740 -0.012 0.000 0.186 93 N C 1.884 177.322 175.510 -0.121 0.000 1.019 93 N CA 1.477 54.432 53.050 -0.159 0.000 0.856 93 N CB -0.285 38.150 38.487 -0.086 0.000 0.993 93 N HN 0.501 nan 8.380 nan 0.000 0.426 94 c N 0.812 119.358 118.600 -0.090 0.000 2.457 94 c HA 0.139 4.701 4.570 -0.012 0.000 0.278 94 c C 2.879 176.889 174.090 -0.133 0.000 1.309 94 c CA 0.736 57.025 56.329 -0.066 0.000 1.735 94 c CB -1.122 41.379 42.510 -0.015 0.000 1.992 94 c HN 0.473 nan 8.230 nan 0.000 0.493 95 A N 0.276 123.044 122.820 -0.087 0.000 1.933 95 A HA -0.192 4.121 4.320 -0.012 0.000 0.218 95 A C 2.188 179.791 177.584 0.033 0.000 1.175 95 A CA 1.796 53.878 52.037 0.075 0.000 0.628 95 A CB -0.569 18.450 19.000 0.032 0.000 0.814 95 A HN 0.756 nan 8.150 nan 0.000 0.444 96 K N -0.586 119.697 120.400 -0.194 0.000 2.063 96 K HA -0.177 4.136 4.320 -0.012 0.000 0.208 96 K C 2.168 178.790 176.600 0.037 0.000 1.048 96 K CA 1.783 57.923 56.287 -0.244 0.000 0.928 96 K CB -0.124 32.057 32.500 -0.531 0.000 0.713 96 K HN 0.386 nan 8.250 nan 0.000 0.442 97 K N 1.042 121.428 120.400 -0.024 0.000 2.057 97 K HA -0.031 4.282 4.320 -0.012 0.000 0.206 97 K C 1.878 178.429 176.600 -0.081 0.000 1.050 97 K CA 0.957 57.257 56.287 0.022 0.000 0.935 97 K CB 0.009 32.544 32.500 0.057 0.000 0.715 97 K HN 0.040 nan 8.250 nan 0.000 0.439 98 I N -0.284 120.051 120.570 -0.392 0.000 2.179 98 I HA -0.264 3.899 4.170 -0.012 0.000 0.242 98 I C 2.145 178.142 176.117 -0.200 0.000 1.088 98 I CA 0.986 61.892 61.300 -0.657 0.000 1.357 98 I CB -0.291 37.081 38.000 -1.047 0.000 1.051 98 I HN 0.019 nan 8.210 nan 0.000 0.409 99 V N 0.006 119.965 119.914 0.075 0.000 2.759 99 V HA -0.201 3.912 4.120 -0.012 0.000 0.256 99 V C 2.219 178.411 176.094 0.163 0.000 1.080 99 V CA 2.014 64.421 62.300 0.179 0.000 1.101 99 V CB -0.090 31.975 31.823 0.404 0.000 0.698 99 V HN 0.376 nan 8.190 nan 0.000 0.477 100 S N -0.476 115.328 115.700 0.174 0.000 2.607 100 S HA -0.076 4.386 4.470 -0.012 0.000 0.224 100 S C 1.356 176.014 174.600 0.097 0.000 0.969 100 S CA 0.793 59.079 58.200 0.143 0.000 0.927 100 S CB -0.260 63.042 63.200 0.170 0.000 0.772 100 S HN 0.684 nan 8.310 nan 0.000 0.533 101 D N 0.674 121.121 120.400 0.078 0.000 2.378 101 D HA 0.139 4.772 4.640 -0.012 0.000 0.227 101 D C 1.467 177.791 176.300 0.040 0.000 1.012 101 D CA 0.890 54.938 54.000 0.081 0.000 0.905 101 D CB -0.199 40.675 40.800 0.123 0.000 0.895 101 D HN 0.445 nan 8.370 nan 0.000 0.532 102 G N -0.010 108.813 108.800 0.039 0.000 2.307 102 G HA2 -0.251 3.701 3.960 -0.012 0.000 0.210 102 G HA3 -0.251 3.701 3.960 -0.012 0.000 0.210 102 G C 1.066 175.983 174.900 0.027 0.000 1.005 102 G CA 0.031 45.148 45.100 0.027 0.000 0.634 102 G HN 0.322 nan 8.290 nan 0.000 0.496 103 N N 1.779 120.488 118.700 0.016 0.000 2.205 103 N HA 0.357 5.090 4.740 -0.012 0.000 0.201 103 N C 1.566 177.099 175.510 0.038 0.000 1.128 103 N CA 1.400 54.465 53.050 0.025 0.000 0.867 103 N CB 1.065 39.552 38.487 -0.000 0.000 0.996 103 N HN 1.346 nan 8.380 nan 0.000 0.503 104 G N 2.049 110.871 108.800 0.036 0.000 2.566 104 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.280 104 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.280 104 G C 0.669 175.453 174.900 -0.194 0.000 1.225 104 G CA 0.263 45.375 45.100 0.019 0.000 0.966 104 G HN 0.236 nan 8.290 nan 0.000 0.560 105 M N 1.640 120.875 119.600 -0.609 0.000 2.618 105 M HA 0.062 4.534 4.480 -0.012 0.000 0.240 105 M C 1.941 178.140 176.300 -0.169 0.000 1.123 105 M CA 0.317 55.152 55.300 -0.775 0.000 1.060 105 M CB -0.310 30.897 32.600 -2.322 0.000 1.535 105 M HN 0.467 nan 8.290 nan 0.000 0.507 106 N N 0.993 119.738 118.700 0.074 0.000 2.453 106 N HA -0.059 4.674 4.740 -0.012 0.000 0.183 106 N C 1.639 177.227 175.510 0.130 0.000 1.041 106 N CA 0.960 54.177 53.050 0.279 0.000 0.900 106 N CB 0.009 38.630 38.487 0.224 0.000 0.961 106 N HN 0.346 nan 8.380 nan 0.000 0.443 107 A N 0.396 123.198 122.820 -0.031 0.000 2.024 107 A HA -0.122 4.191 4.320 -0.012 0.000 0.220 107 A C 0.674 178.090 177.584 -0.281 0.000 1.164 107 A CA 0.638 52.531 52.037 -0.239 0.000 0.643 107 A CB -0.245 18.422 19.000 -0.556 0.000 0.806 107 A HN 0.297 nan 8.150 nan 0.000 0.451 108 W N -0.316 120.983 121.300 -0.001 0.000 2.308 108 W HA 0.366 5.019 4.660 -0.012 0.000 0.311 108 W C 1.036 177.624 176.519 0.115 0.000 1.088 108 W CA -0.702 56.667 57.345 0.041 0.000 1.309 108 W CB 1.245 30.704 29.460 -0.001 0.000 1.229 108 W HN 0.028 nan 8.180 nan 0.000 0.427 109 V N 4.765 124.817 119.914 0.230 0.000 2.490 109 V HA -0.254 3.859 4.120 -0.012 0.000 0.250 109 V C 1.936 178.129 176.094 0.164 0.000 1.061 109 V CA 2.817 65.216 62.300 0.166 0.000 1.064 109 V CB -0.223 31.659 31.823 0.099 0.000 0.670 109 V HN 0.593 nan 8.190 nan 0.000 0.461 110 A N -1.318 121.620 122.820 0.197 0.000 2.014 110 A HA -0.187 4.125 4.320 -0.012 0.000 0.218 110 A C 1.872 179.551 177.584 0.159 0.000 1.163 110 A CA 1.393 53.513 52.037 0.139 0.000 0.652 110 A CB -0.862 18.241 19.000 0.172 0.000 0.808 110 A HN 0.867 nan 8.150 nan 0.000 0.449 111 W N 0.668 122.011 121.300 0.071 0.000 2.379 111 W HA -0.118 4.534 4.660 -0.013 0.000 0.307 111 W C 2.309 178.841 176.519 0.023 0.000 1.200 111 W CA 1.764 59.117 57.345 0.013 0.000 1.297 111 W CB -0.202 29.223 29.460 -0.059 0.000 1.140 111 W HN 0.256 nan 8.180 nan 0.000 0.507 112 R N 0.195 120.774 120.500 0.133 0.000 2.091 112 R HA -0.195 4.138 4.340 -0.012 0.000 0.238 112 R C 1.673 177.858 176.300 -0.190 0.000 1.136 112 R CA 1.951 58.003 56.100 -0.079 0.000 0.959 112 R CB -0.530 29.846 30.300 0.126 0.000 0.856 112 R HN 0.194 nan 8.270 nan 0.000 0.437 113 N N -0.273 118.360 118.700 -0.112 0.000 2.405 113 N HA -0.007 4.725 4.740 -0.012 0.000 0.175 113 N C 0.981 176.379 175.510 -0.185 0.000 1.051 113 N CA 0.798 53.771 53.050 -0.129 0.000 0.899 113 N CB 0.330 38.768 38.487 -0.083 0.000 1.000 113 N HN 0.276 nan 8.380 nan 0.000 0.451 114 R N -1.529 118.840 120.500 -0.218 0.000 2.453 114 R HA 0.331 4.664 4.340 -0.012 0.000 0.233 114 R C 0.955 177.163 176.300 -0.153 0.000 0.895 114 R CA 0.072 56.010 56.100 -0.269 0.000 1.028 114 R CB 0.514 30.490 30.300 -0.541 0.000 1.255 114 R HN 0.113 nan 8.270 nan 0.000 0.571 115 c N 0.474 118.926 118.600 -0.248 0.000 2.553 115 c HA 0.193 4.756 4.570 -0.012 0.000 0.447 115 c C 0.991 174.788 174.090 -0.489 0.000 1.351 115 c CA -0.489 55.691 56.329 -0.248 0.000 2.354 115 c CB 0.151 42.525 42.510 -0.227 0.000 2.905 115 c HN 0.247 nan 8.230 nan 0.000 0.554 116 K N 1.388 121.197 120.400 -0.986 0.000 2.472 116 K HA 0.314 4.627 4.320 -0.012 0.000 0.280 116 K C 1.075 177.453 176.600 -0.370 0.000 1.028 116 K CA 1.244 56.975 56.287 -0.927 0.000 1.045 116 K CB -0.186 31.642 32.500 -1.119 0.000 0.902 116 K HN 0.634 nan 8.250 nan 0.000 0.478 117 G N 2.631 111.316 108.800 -0.191 0.000 2.143 117 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.248 117 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.248 117 G C 0.103 174.975 174.900 -0.047 0.000 0.991 117 G CA 0.675 45.725 45.100 -0.083 0.000 0.689 117 G HN 0.830 nan 8.290 nan 0.000 0.522 118 T N -2.981 111.559 114.554 -0.023 0.000 2.919 118 T HA 0.575 4.918 4.350 -0.012 0.000 0.282 118 T C -0.220 174.518 174.700 0.064 0.000 1.020 118 T CA 0.081 62.194 62.100 0.023 0.000 0.994 118 T CB 2.099 71.000 68.868 0.055 0.000 1.180 118 T HN 0.085 nan 8.240 nan 0.000 0.566 119 D N 1.021 121.460 120.400 0.064 0.000 2.470 119 D HA 0.182 4.815 4.640 -0.012 0.000 0.226 119 D C 1.511 177.883 176.300 0.120 0.000 1.196 119 D CA -0.423 53.615 54.000 0.064 0.000 0.979 119 D CB -0.167 40.645 40.800 0.020 0.000 1.059 119 D HN 0.520 nan 8.370 nan 0.000 0.515 120 V N 1.380 121.412 119.914 0.196 0.000 2.970 120 V HA -0.102 4.011 4.120 -0.012 0.000 0.260 120 V C 1.966 178.249 176.094 0.315 0.000 1.100 120 V CA 0.692 63.209 62.300 0.363 0.000 1.122 120 V CB -0.298 31.730 31.823 0.341 0.000 0.721 120 V HN 0.389 nan 8.190 nan 0.000 0.483 121 Q N 1.189 121.092 119.800 0.172 0.000 2.226 121 Q HA -0.102 4.231 4.340 -0.012 0.000 0.204 121 Q C 2.275 178.318 176.000 0.072 0.000 0.975 121 Q CA 1.871 57.749 55.803 0.125 0.000 0.866 121 Q CB -0.379 28.407 28.738 0.081 0.000 0.915 121 Q HN 0.760 nan 8.270 nan 0.000 0.440 122 A N -0.710 122.101 122.820 -0.015 0.000 2.024 122 A HA -0.184 4.129 4.320 -0.012 0.000 0.220 122 A C 1.684 179.134 177.584 -0.223 0.000 1.164 122 A CA 1.158 53.097 52.037 -0.163 0.000 0.643 122 A CB -1.110 17.704 19.000 -0.310 0.000 0.806 122 A HN 0.533 nan 8.150 nan 0.000 0.451 123 W N 0.019 121.360 121.300 0.068 0.000 2.525 123 W HA 0.053 4.705 4.660 -0.014 0.000 0.259 123 W C 1.669 178.222 176.519 0.057 0.000 1.253 123 W CA 0.926 58.315 57.345 0.073 0.000 1.262 123 W CB -0.103 29.410 29.460 0.088 0.000 1.122 123 W HN 0.512 nan 8.180 nan 0.000 0.607 124 I N -2.348 118.345 120.570 0.206 0.000 4.154 124 I HA 0.337 4.500 4.170 -0.012 0.000 0.334 124 I C 0.978 177.138 176.117 0.072 0.000 1.371 124 I CA -0.618 60.764 61.300 0.136 0.000 1.110 124 I CB -0.343 37.735 38.000 0.130 0.000 1.085 124 I HN -0.335 nan 8.210 nan 0.000 0.398 125 R N 2.209 122.733 120.500 0.040 0.000 2.522 125 R HA 0.322 4.655 4.340 -0.012 0.000 0.284 125 R C 1.285 177.591 176.300 0.010 0.000 1.032 125 R CA 1.594 57.702 56.100 0.012 0.000 1.049 125 R CB 0.334 30.622 30.300 -0.021 0.000 0.956 125 R HN 0.571 nan 8.270 nan 0.000 0.422 126 G N 2.545 111.351 108.800 0.011 0.000 2.241 126 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.244 126 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.244 126 G C 0.069 174.978 174.900 0.015 0.000 0.998 126 G CA 0.040 45.145 45.100 0.009 0.000 0.621 126 G HN 0.692 nan 8.290 nan 0.000 0.519 127 c N 1.218 119.832 118.600 0.023 0.000 2.605 127 c HA 0.634 5.196 4.570 -0.012 0.000 0.404 127 c C 1.146 175.247 174.090 0.018 0.000 1.284 127 c CA -0.444 55.898 56.329 0.022 0.000 2.199 127 c CB 0.827 43.355 42.510 0.029 0.000 2.647 127 c HN 0.684 nan 8.230 nan 0.000 0.604 128 R N 2.526 123.034 120.500 0.014 0.000 2.196 128 R HA 0.642 4.975 4.340 -0.012 0.000 0.340 128 R C -1.114 175.193 176.300 0.012 0.000 1.043 128 R CA -0.039 56.068 56.100 0.011 0.000 0.883 128 R CB 0.041 30.345 30.300 0.008 0.000 1.078 128 R HN 0.790 nan 8.270 nan 0.000 0.462 129 L N 0.000 121.231 121.223 0.014 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 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502