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 2lyo_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 0.000 176.590 176.600 -0.016 0.000 0.988 1 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 1 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 2 V N 5.057 124.952 119.914 -0.032 0.000 2.350 2 V HA 0.426 4.540 4.120 -0.011 0.000 0.276 2 V C -0.165 175.942 176.094 0.022 0.000 1.028 2 V CA -0.536 61.815 62.300 0.084 0.000 0.860 2 V CB 0.288 32.167 31.823 0.094 0.000 0.990 2 V HN 0.543 nan 8.190 nan 0.000 0.453 3 F N 2.365 122.342 119.950 0.046 0.000 2.378 3 F HA 0.640 5.169 4.527 0.004 0.000 0.319 3 F C 1.228 176.952 175.800 -0.126 0.000 1.155 3 F CA 0.389 58.348 58.000 -0.069 0.000 1.157 3 F CB 0.814 39.709 39.000 -0.175 0.000 1.252 3 F HN 0.542 nan 8.300 nan 0.000 0.550 4 G N 0.515 109.344 108.800 0.049 0.000 2.434 4 G HA2 0.327 4.280 3.960 -0.011 0.000 0.330 4 G HA3 0.327 4.280 3.960 -0.011 0.000 0.330 4 G C 0.507 175.233 174.900 -0.290 0.000 1.155 4 G CA -0.647 44.422 45.100 -0.051 0.000 0.917 4 G HN 0.704 nan 8.290 nan 0.000 0.493 5 R N -0.083 120.248 120.500 -0.281 0.000 2.097 5 R HA -0.156 4.177 4.340 -0.011 0.000 0.236 5 R C 2.387 178.579 176.300 -0.180 0.000 1.135 5 R CA 2.427 58.335 56.100 -0.319 0.000 0.934 5 R CB -0.682 29.653 30.300 0.059 0.000 0.846 5 R HN 0.554 nan 8.270 nan 0.000 0.431 6 c N 0.407 118.971 118.600 -0.059 0.000 2.435 6 c HA -0.036 4.527 4.570 -0.011 0.000 0.279 6 c C 2.528 176.603 174.090 -0.025 0.000 1.321 6 c CA 0.761 57.076 56.329 -0.023 0.000 1.752 6 c CB -0.858 41.655 42.510 0.005 0.000 1.959 6 c HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.717 120.911 120.200 -0.009 0.000 2.051 7 E HA -0.241 4.102 4.350 -0.011 0.000 0.192 7 E C 2.043 178.687 176.600 0.075 0.000 0.991 7 E CA 1.144 57.591 56.400 0.078 0.000 0.799 7 E CB -0.179 29.607 29.700 0.143 0.000 0.748 7 E HN 0.521 nan 8.360 nan 0.000 0.449 8 L N 0.652 121.817 121.223 -0.098 0.000 2.109 8 L HA 0.003 4.336 4.340 -0.011 0.000 0.207 8 L C 2.257 178.965 176.870 -0.270 0.000 1.086 8 L CA 1.970 56.556 54.840 -0.423 0.000 0.760 8 L CB -0.595 41.055 42.059 -0.681 0.000 0.910 8 L HN 0.186 nan 8.230 nan 0.000 0.437 9 A N -0.318 122.404 122.820 -0.163 0.000 1.908 9 A HA -0.153 4.160 4.320 -0.011 0.000 0.218 9 A C 2.447 179.999 177.584 -0.053 0.000 1.181 9 A CA 1.910 53.901 52.037 -0.077 0.000 0.627 9 A CB -1.185 17.807 19.000 -0.012 0.000 0.818 9 A HN 0.563 nan 8.150 nan 0.000 0.445 10 A N -0.343 122.457 122.820 -0.034 0.000 1.930 10 A HA 0.210 4.524 4.320 -0.011 0.000 0.217 10 A C 2.480 180.057 177.584 -0.012 0.000 1.175 10 A CA 1.938 53.968 52.037 -0.012 0.000 0.627 10 A CB -0.919 18.084 19.000 0.005 0.000 0.815 10 A HN 1.039 nan 8.150 nan 0.000 0.443 11 A N -0.472 122.338 122.820 -0.016 0.000 1.898 11 A HA -0.087 4.226 4.320 -0.011 0.000 0.216 11 A C 2.233 179.842 177.584 0.042 0.000 1.181 11 A CA 1.758 53.814 52.037 0.032 0.000 0.620 11 A CB -0.508 18.491 19.000 -0.003 0.000 0.819 11 A HN 0.530 nan 8.150 nan 0.000 0.442 12 M N -0.980 118.561 119.600 -0.099 0.000 2.200 12 M HA -0.083 4.390 4.480 -0.011 0.000 0.265 12 M C 2.227 178.462 176.300 -0.109 0.000 1.066 12 M CA 1.644 56.850 55.300 -0.157 0.000 1.127 12 M CB -0.237 32.222 32.600 -0.235 0.000 1.379 12 M HN 0.426 nan 8.290 nan 0.000 0.420 13 K N 0.886 121.247 120.400 -0.064 0.000 2.026 13 K HA -0.198 4.116 4.320 -0.011 0.000 0.208 13 K C 2.178 178.748 176.600 -0.050 0.000 1.048 13 K CA 1.432 57.692 56.287 -0.045 0.000 0.929 13 K CB -0.156 32.333 32.500 -0.018 0.000 0.713 13 K HN 0.193 nan 8.250 nan 0.000 0.439 14 R N -0.186 120.284 120.500 -0.051 0.000 2.193 14 R HA -0.143 4.190 4.340 -0.011 0.000 0.229 14 R C 0.892 177.081 176.300 -0.186 0.000 1.110 14 R CA 1.616 57.651 56.100 -0.109 0.000 0.988 14 R CB -0.153 30.072 30.300 -0.126 0.000 0.871 14 R HN 0.381 nan 8.270 nan 0.000 0.458 15 H N -1.256 117.735 119.070 -0.133 0.000 2.539 15 H HA 0.218 4.766 4.556 -0.013 0.000 0.269 15 H C 0.608 175.818 175.328 -0.197 0.000 0.980 15 H CA 0.730 56.679 56.048 -0.164 0.000 1.152 15 H CB 0.931 30.572 29.762 -0.203 0.000 1.407 15 H HN 0.524 nan 8.280 nan 0.000 0.564 16 G N 0.678 109.430 108.800 -0.079 0.000 2.212 16 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.255 16 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.255 16 G C 0.711 175.521 174.900 -0.150 0.000 1.062 16 G CA 0.367 45.416 45.100 -0.085 0.000 0.815 16 G HN 0.430 nan 8.290 nan 0.000 0.497 17 L N -0.541 120.531 121.223 -0.251 0.000 2.408 17 L HA 0.174 4.508 4.340 -0.011 0.000 0.215 17 L C 1.365 178.155 176.870 -0.134 0.000 1.081 17 L CA 0.235 54.792 54.840 -0.471 0.000 0.840 17 L CB 0.029 41.510 42.059 -0.963 0.000 1.002 17 L HN 0.327 nan 8.230 nan 0.000 0.468 18 D N 1.575 121.972 120.400 -0.005 0.000 2.426 18 D HA -0.112 4.521 4.640 -0.011 0.000 0.261 18 D C 0.597 177.000 176.300 0.172 0.000 1.245 18 D CA 0.645 54.721 54.000 0.126 0.000 0.917 18 D CB 0.007 40.853 40.800 0.077 0.000 1.123 18 D HN 0.097 nan 8.370 nan 0.000 0.508 19 N N 2.396 121.253 118.700 0.261 0.000 2.741 19 N HA -0.309 4.424 4.740 -0.011 0.000 0.251 19 N C -0.826 174.815 175.510 0.219 0.000 1.112 19 N CA 0.325 53.503 53.050 0.213 0.000 0.750 19 N CB -1.521 37.031 38.487 0.108 0.000 1.119 19 N HN 0.565 nan 8.380 nan 0.000 0.561 20 Y N 2.226 122.653 120.300 0.212 0.000 2.569 20 Y HA 0.062 4.606 4.550 -0.010 0.000 0.332 20 Y C 1.312 177.385 175.900 0.288 0.000 1.120 20 Y CA 0.504 58.700 58.100 0.160 0.000 1.416 20 Y CB 0.379 38.863 38.460 0.040 0.000 1.210 20 Y HN 0.060 nan 8.280 nan 0.000 0.528 21 R N 3.936 124.241 120.500 -0.326 0.000 3.878 21 R HA -0.198 4.135 4.340 -0.011 0.000 0.330 21 R C 0.985 177.254 176.300 -0.051 0.000 1.186 21 R CA 0.998 57.000 56.100 -0.162 0.000 0.885 21 R CB -2.078 28.224 30.300 0.004 0.000 1.377 21 R HN 1.494 nan 8.270 nan 0.000 0.523 22 G N -1.382 107.387 108.800 -0.053 0.000 2.175 22 G HA2 -0.363 3.591 3.960 -0.011 0.000 0.244 22 G HA3 -0.363 3.591 3.960 -0.011 0.000 0.244 22 G C -0.211 174.558 174.900 -0.218 0.000 0.982 22 G CA 0.368 45.375 45.100 -0.156 0.000 0.641 22 G HN 0.326 nan 8.290 nan 0.000 0.527 23 Y N 2.700 123.034 120.300 0.057 0.000 2.404 23 Y HA 0.527 5.070 4.550 -0.011 0.000 0.344 23 Y C 1.291 177.279 175.900 0.146 0.000 0.970 23 Y CA -0.221 57.878 58.100 -0.001 0.000 1.180 23 Y CB 1.035 39.329 38.460 -0.276 0.000 1.138 23 Y HN 0.372 nan 8.280 nan 0.000 0.510 24 S N 2.232 118.056 115.700 0.206 0.000 2.580 24 S HA -0.042 4.421 4.470 -0.011 0.000 0.266 24 S C 1.196 175.975 174.600 0.298 0.000 1.354 24 S CA -0.718 57.611 58.200 0.215 0.000 1.008 24 S CB 0.699 63.989 63.200 0.150 0.000 0.898 24 S HN 0.752 nan 8.310 nan 0.000 0.555 25 L N 2.472 123.863 121.223 0.280 0.000 2.081 25 L HA 0.042 4.375 4.340 -0.011 0.000 0.212 25 L C 2.482 179.509 176.870 0.261 0.000 1.080 25 L CA 2.455 57.476 54.840 0.301 0.000 0.754 25 L CB -1.553 40.609 42.059 0.172 0.000 0.893 25 L HN 1.012 nan 8.230 nan 0.000 0.433 26 G N -0.968 107.966 108.800 0.222 0.000 2.450 26 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.220 26 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.220 26 G C 1.476 176.473 174.900 0.161 0.000 1.130 26 G CA 0.862 46.113 45.100 0.251 0.000 0.760 26 G HN 0.494 nan 8.290 nan 0.000 0.557 27 N N 0.337 119.096 118.700 0.098 0.000 2.084 27 N HA -0.124 4.609 4.740 -0.011 0.000 0.190 27 N C 2.017 177.364 175.510 -0.272 0.000 1.030 27 N CA 1.353 54.387 53.050 -0.026 0.000 0.849 27 N CB -0.350 38.012 38.487 -0.208 0.000 1.012 27 N HN 0.598 nan 8.380 nan 0.000 0.423 28 W N 1.307 122.509 121.300 -0.164 0.000 2.358 28 W HA -0.063 4.590 4.660 -0.011 0.000 0.303 28 W C 2.360 178.718 176.519 -0.268 0.000 1.208 28 W CA 0.163 57.333 57.345 -0.293 0.000 1.274 28 W CB -0.721 28.586 29.460 -0.255 0.000 1.138 28 W HN -0.177 nan 8.180 nan 0.000 0.515 29 V N -0.599 119.323 119.914 0.013 0.000 2.453 29 V HA -0.288 3.825 4.120 -0.011 0.000 0.247 29 V C 2.145 178.003 176.094 -0.392 0.000 1.048 29 V CA 1.608 63.868 62.300 -0.066 0.000 1.049 29 V CB -1.055 30.798 31.823 0.050 0.000 0.672 29 V HN 0.433 nan 8.190 nan 0.000 0.457 30 c N 0.559 118.749 118.600 -0.684 0.000 2.432 30 c HA -0.089 4.475 4.570 -0.011 0.000 0.277 30 c C 3.108 176.806 174.090 -0.652 0.000 1.249 30 c CA 0.898 56.464 56.329 -1.272 0.000 1.725 30 c CB -1.155 40.839 42.510 -0.860 0.000 2.028 30 c HN 0.572 nan 8.230 nan 0.000 0.477 31 A N 0.677 123.315 122.820 -0.303 0.000 1.865 31 A HA 0.025 4.338 4.320 -0.011 0.000 0.217 31 A C 2.531 179.977 177.584 -0.230 0.000 1.191 31 A CA 2.595 54.512 52.037 -0.201 0.000 0.623 31 A CB -1.383 17.384 19.000 -0.389 0.000 0.826 31 A HN 0.914 nan 8.150 nan 0.000 0.444 32 A N -0.170 122.514 122.820 -0.226 0.000 1.883 32 A HA -0.224 4.089 4.320 -0.011 0.000 0.217 32 A C 2.074 179.494 177.584 -0.273 0.000 1.186 32 A CA 2.643 54.608 52.037 -0.121 0.000 0.624 32 A CB -0.497 18.522 19.000 0.032 0.000 0.822 32 A HN 0.503 nan 8.150 nan 0.000 0.444 33 K N -0.518 119.520 120.400 -0.604 0.000 2.020 33 K HA -0.141 4.172 4.320 -0.011 0.000 0.212 33 K C 1.252 177.364 176.600 -0.814 0.000 1.050 33 K CA 2.057 57.617 56.287 -1.212 0.000 0.929 33 K CB -0.682 30.822 32.500 -1.659 0.000 0.714 33 K HN 0.384 nan 8.250 nan 0.000 0.443 34 F N 0.970 120.730 119.950 -0.316 0.000 2.710 34 F HA 0.154 4.675 4.527 -0.009 0.000 0.298 34 F C 1.952 177.694 175.800 -0.096 0.000 1.137 34 F CA 0.424 58.320 58.000 -0.173 0.000 1.444 34 F CB 0.034 38.957 39.000 -0.129 0.000 1.111 34 F HN 0.103 nan 8.300 nan 0.000 0.580 35 E N -0.452 119.770 120.200 0.037 0.000 2.127 35 E HA -0.005 4.339 4.350 -0.011 0.000 0.191 35 E C 1.923 178.549 176.600 0.042 0.000 0.964 35 E CA 1.427 57.874 56.400 0.078 0.000 0.832 35 E CB -0.107 29.662 29.700 0.115 0.000 0.790 35 E HN 0.390 nan 8.360 nan 0.000 0.465 36 S N -0.597 115.096 115.700 -0.013 0.000 2.728 36 S HA 0.093 4.556 4.470 -0.011 0.000 0.257 36 S C 0.658 175.238 174.600 -0.034 0.000 1.060 36 S CA -0.058 58.146 58.200 0.007 0.000 1.126 36 S CB 0.368 63.599 63.200 0.051 0.000 1.099 36 S HN 0.108 nan 8.310 nan 0.000 0.617 37 N N 0.792 119.389 118.700 -0.172 0.000 2.776 37 N HA -0.202 4.532 4.740 -0.011 0.000 0.249 37 N C -0.634 174.788 175.510 -0.147 0.000 1.111 37 N CA 0.970 53.851 53.050 -0.280 0.000 0.711 37 N CB -1.775 36.649 38.487 -0.106 0.000 1.065 37 N HN 0.514 nan 8.380 nan 0.000 0.556 38 F N -2.712 117.235 119.950 -0.006 0.000 2.953 38 F HA -0.238 4.282 4.527 -0.012 0.000 0.292 38 F C 0.771 176.655 175.800 0.139 0.000 0.747 38 F CA 0.852 58.883 58.000 0.052 0.000 1.222 38 F CB -2.223 36.829 39.000 0.087 0.000 1.457 38 F HN 0.338 nan 8.300 nan 0.000 0.383 39 N N 0.900 119.743 118.700 0.239 0.000 2.426 39 N HA 0.308 5.041 4.740 -0.011 0.000 0.257 39 N C 1.164 176.778 175.510 0.173 0.000 1.002 39 N CA 0.597 53.759 53.050 0.188 0.000 0.942 39 N CB 1.243 39.799 38.487 0.115 0.000 1.112 39 N HN 0.194 nan 8.380 nan 0.000 0.499 40 T N 0.868 115.540 114.554 0.198 0.000 2.962 40 T HA -0.134 4.210 4.350 -0.011 0.000 0.270 40 T C 0.968 175.745 174.700 0.128 0.000 1.088 40 T CA 1.208 63.411 62.100 0.172 0.000 1.127 40 T CB -0.107 68.878 68.868 0.194 0.000 0.883 40 T HN 0.605 nan 8.240 nan 0.000 0.493 41 Q N 0.844 120.709 119.800 0.107 0.000 2.360 41 Q HA 0.462 4.795 4.340 -0.011 0.000 0.202 41 Q C 0.846 176.896 176.000 0.083 0.000 0.915 41 Q CA -0.152 55.708 55.803 0.094 0.000 0.943 41 Q CB 0.124 28.905 28.738 0.072 0.000 1.064 41 Q HN 0.685 nan 8.270 nan 0.000 0.511 42 A N 1.919 124.785 122.820 0.077 0.000 2.520 42 A HA 0.260 4.573 4.320 -0.011 0.000 0.245 42 A C 0.392 177.984 177.584 0.012 0.000 1.072 42 A CA 0.273 52.337 52.037 0.045 0.000 0.761 42 A CB 0.086 19.114 19.000 0.047 0.000 1.004 42 A HN 0.229 nan 8.150 nan 0.000 0.499 43 T N 0.539 115.066 114.554 -0.044 0.000 2.893 43 T HA 0.687 5.030 4.350 -0.011 0.000 0.293 43 T C -0.928 173.687 174.700 -0.141 0.000 1.027 43 T CA -1.071 60.925 62.100 -0.174 0.000 0.988 43 T CB 1.524 70.264 68.868 -0.213 0.000 1.043 43 T HN 0.549 nan 8.240 nan 0.000 0.461 44 N N 1.420 120.010 118.700 -0.184 0.000 2.454 44 N HA 0.322 5.055 4.740 -0.011 0.000 0.291 44 N C -1.216 174.225 175.510 -0.116 0.000 1.079 44 N CA -0.660 52.328 53.050 -0.104 0.000 0.893 44 N CB 3.115 41.574 38.487 -0.046 0.000 1.512 44 N HN 0.627 nan 8.380 nan 0.000 0.497 45 R N 1.638 122.089 120.500 -0.081 0.000 2.308 45 R HA 0.294 4.628 4.340 -0.011 0.000 0.305 45 R C -0.380 175.902 176.300 -0.029 0.000 1.053 45 R CA -0.261 55.803 56.100 -0.060 0.000 0.957 45 R CB 0.602 30.875 30.300 -0.044 0.000 1.022 45 R HN 0.532 nan 8.270 nan 0.000 0.461 46 N N 0.093 118.782 118.700 -0.018 0.000 2.476 46 N HA 0.097 4.830 4.740 -0.011 0.000 0.275 46 N C 0.897 176.406 175.510 -0.002 0.000 1.190 46 N CA -0.347 52.702 53.050 -0.002 0.000 0.977 46 N CB 1.310 39.804 38.487 0.012 0.000 1.200 46 N HN 0.635 nan 8.380 nan 0.000 0.515 47 T N -2.568 111.988 114.554 0.003 0.000 2.833 47 T HA -0.199 4.144 4.350 -0.011 0.000 0.269 47 T C 1.131 175.830 174.700 -0.001 0.000 1.054 47 T CA 1.337 63.438 62.100 0.001 0.000 1.135 47 T CB -0.403 68.468 68.868 0.005 0.000 0.869 47 T HN 0.686 nan 8.240 nan 0.000 0.466 48 D N 1.426 121.827 120.400 0.000 0.000 2.371 48 D HA 0.160 4.794 4.640 -0.011 0.000 0.221 48 D C 1.742 178.031 176.300 -0.019 0.000 0.986 48 D CA 0.858 54.852 54.000 -0.009 0.000 0.899 48 D CB -0.877 39.919 40.800 -0.007 0.000 0.902 48 D HN 0.682 nan 8.370 nan 0.000 0.530 49 G N -0.150 108.642 108.800 -0.013 0.000 2.213 49 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.236 49 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.236 49 G C 0.478 175.371 174.900 -0.011 0.000 0.991 49 G CA 0.416 45.507 45.100 -0.014 0.000 0.629 49 G HN 0.843 nan 8.290 nan 0.000 0.517 50 S N -0.197 115.495 115.700 -0.013 0.000 2.624 50 S HA 0.727 5.190 4.470 -0.011 0.000 0.263 50 S C 0.048 174.656 174.600 0.014 0.000 1.287 50 S CA 0.813 59.014 58.200 0.003 0.000 0.990 50 S CB 1.898 65.091 63.200 -0.011 0.000 0.950 50 S HN 0.755 nan 8.310 nan 0.000 0.561 51 T N 1.157 115.736 114.554 0.043 0.000 2.900 51 T HA 0.484 4.827 4.350 -0.011 0.000 0.295 51 T C -1.630 173.010 174.700 -0.101 0.000 1.044 51 T CA -0.750 61.299 62.100 -0.086 0.000 0.995 51 T CB 1.443 70.188 68.868 -0.204 0.000 1.072 51 T HN 0.631 nan 8.240 nan 0.000 0.473 52 D N 1.426 121.701 120.400 -0.207 0.000 2.193 52 D HA 0.415 5.049 4.640 -0.011 0.000 0.244 52 D C -0.968 175.162 176.300 -0.283 0.000 1.064 52 D CA -0.063 53.888 54.000 -0.082 0.000 0.845 52 D CB 1.162 41.964 40.800 0.004 0.000 1.148 52 D HN 0.410 nan 8.370 nan 0.000 0.464 53 Y N 0.332 120.686 120.300 0.090 0.000 2.409 53 Y HA 0.519 5.062 4.550 -0.013 0.000 0.343 53 Y C 1.143 177.095 175.900 0.087 0.000 0.973 53 Y CA -0.391 57.757 58.100 0.080 0.000 1.064 53 Y CB 2.137 40.640 38.460 0.072 0.000 1.207 53 Y HN 0.647 nan 8.280 nan 0.000 0.452 54 G N 1.674 110.603 108.800 0.215 0.000 2.725 54 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.220 54 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.220 54 G C 0.425 175.401 174.900 0.127 0.000 1.357 54 G CA -0.127 45.070 45.100 0.162 0.000 0.866 54 G HN 0.789 nan 8.290 nan 0.000 0.548 55 I N -1.083 119.550 120.570 0.105 0.000 2.248 55 I HA -0.040 4.124 4.170 -0.011 0.000 0.248 55 I C 1.992 178.151 176.117 0.070 0.000 1.107 55 I CA 1.895 63.243 61.300 0.079 0.000 1.373 55 I CB -0.097 37.917 38.000 0.023 0.000 1.055 55 I HN 0.386 nan 8.210 nan 0.000 0.418 56 L N 0.877 122.164 121.223 0.107 0.000 2.818 56 L HA 0.274 4.607 4.340 -0.011 0.000 0.243 56 L C 0.296 177.391 176.870 0.375 0.000 1.185 56 L CA 0.172 55.124 54.840 0.187 0.000 0.988 56 L CB -0.827 41.337 42.059 0.175 0.000 1.292 56 L HN 0.283 nan 8.230 nan 0.000 0.519 57 Q N 0.598 120.546 119.800 0.246 0.000 2.431 57 Q HA -0.219 4.114 4.340 -0.011 0.000 0.344 57 Q C 0.070 176.205 176.000 0.225 0.000 1.384 57 Q CA 0.815 56.750 55.803 0.221 0.000 0.984 57 Q CB -1.578 27.281 28.738 0.202 0.000 1.204 57 Q HN 0.407 nan 8.270 nan 0.000 0.392 58 I N 1.105 121.814 120.570 0.232 0.000 2.496 58 I HA 0.050 4.213 4.170 -0.011 0.000 0.285 58 I C 1.294 177.587 176.117 0.293 0.000 1.080 58 I CA 0.005 61.419 61.300 0.190 0.000 1.404 58 I CB 0.547 38.639 38.000 0.154 0.000 1.403 58 I HN 0.174 nan 8.210 nan 0.000 0.539 59 N N 3.860 122.764 118.700 0.339 0.000 2.514 59 N HA 0.009 4.742 4.740 -0.011 0.000 0.277 59 N C 1.001 176.724 175.510 0.356 0.000 1.126 59 N CA -0.040 53.224 53.050 0.358 0.000 0.978 59 N CB 1.330 40.025 38.487 0.346 0.000 1.106 59 N HN 0.721 nan 8.380 nan 0.000 0.461 60 S N 3.557 119.414 115.700 0.262 0.000 2.453 60 S HA -0.093 4.370 4.470 -0.011 0.000 0.231 60 S C 1.745 176.327 174.600 -0.029 0.000 1.005 60 S CA 0.423 58.718 58.200 0.159 0.000 0.949 60 S CB -0.015 63.323 63.200 0.231 0.000 0.774 60 S HN 0.712 nan 8.310 nan 0.000 0.510 61 R N -0.494 119.921 120.500 -0.142 0.000 2.148 61 R HA 0.023 4.356 4.340 -0.011 0.000 0.223 61 R C 1.232 177.051 176.300 -0.802 0.000 1.088 61 R CA 1.520 57.330 56.100 -0.484 0.000 0.985 61 R CB -0.086 29.850 30.300 -0.606 0.000 0.880 61 R HN 0.631 nan 8.270 nan 0.000 0.451 62 W N -2.492 118.644 121.300 -0.273 0.000 3.178 62 W HA 0.202 4.855 4.660 -0.012 0.000 0.241 62 W C 1.093 177.168 176.519 -0.739 0.000 1.122 62 W CA -0.674 56.278 57.345 -0.654 0.000 1.595 62 W CB -0.104 28.639 29.460 -1.195 0.000 0.918 62 W HN 0.004 nan 8.180 nan 0.000 0.700 63 W N -0.078 121.349 121.300 0.212 0.000 2.915 63 W HA 0.284 4.938 4.660 -0.011 0.000 0.276 63 W C 0.721 177.273 176.519 0.055 0.000 1.215 63 W CA -0.151 57.268 57.345 0.122 0.000 1.514 63 W CB -0.298 29.221 29.460 0.100 0.000 1.017 63 W HN -0.300 nan 8.180 nan 0.000 0.598 64 c N -0.476 118.241 118.600 0.194 0.000 3.171 64 c HA 0.700 5.263 4.570 -0.011 0.000 0.308 64 c C -0.651 173.436 174.090 -0.006 0.000 1.334 64 c CA -1.329 55.046 56.329 0.076 0.000 1.473 64 c CB 1.101 43.634 42.510 0.040 0.000 1.866 64 c HN 0.170 nan 8.230 nan 0.000 0.465 65 N N 0.780 119.451 118.700 -0.049 0.000 2.444 65 N HA 0.457 5.190 4.740 -0.011 0.000 0.262 65 N C -0.029 175.420 175.510 -0.103 0.000 0.974 65 N CA -0.140 52.872 53.050 -0.064 0.000 0.933 65 N CB 1.049 39.506 38.487 -0.049 0.000 1.137 65 N HN 0.833 nan 8.380 nan 0.000 0.498 66 D N 2.385 122.734 120.400 -0.085 0.000 2.402 66 D HA 0.193 4.826 4.640 -0.011 0.000 0.216 66 D C 1.076 177.359 176.300 -0.027 0.000 1.128 66 D CA -0.003 53.944 54.000 -0.088 0.000 0.833 66 D CB -0.444 40.334 40.800 -0.036 0.000 0.971 66 D HN 0.712 nan 8.370 nan 0.000 0.503 67 G N 2.027 110.808 108.800 -0.031 0.000 2.175 67 G HA2 -0.401 3.552 3.960 -0.011 0.000 0.265 67 G HA3 -0.401 3.552 3.960 -0.011 0.000 0.265 67 G C 0.951 175.845 174.900 -0.010 0.000 0.979 67 G CA 0.755 45.843 45.100 -0.020 0.000 0.663 67 G HN 0.659 nan 8.290 nan 0.000 0.533 68 R N -1.668 118.832 120.500 -0.001 0.000 2.539 68 R HA 0.275 4.608 4.340 -0.011 0.000 0.342 68 R C -0.228 176.067 176.300 -0.008 0.000 0.941 68 R CA 0.391 56.492 56.100 0.002 0.000 1.146 68 R CB 0.110 30.423 30.300 0.022 0.000 1.541 68 R HN 0.191 nan 8.270 nan 0.000 0.525 69 T N 3.771 118.313 114.554 -0.021 0.000 2.801 69 T HA 0.378 4.722 4.350 -0.011 0.000 0.306 69 T C -2.630 172.020 174.700 -0.083 0.000 1.020 69 T CA -1.542 60.528 62.100 -0.049 0.000 0.948 69 T CB 1.752 70.590 68.868 -0.051 0.000 0.962 69 T HN 0.003 nan 8.240 nan 0.000 0.465 70 P HA 0.342 nan 4.420 nan 0.000 0.271 70 P C 0.993 178.214 177.300 -0.133 0.000 1.220 70 P CA 0.441 63.487 63.100 -0.090 0.000 0.768 70 P CB 0.469 32.127 31.700 -0.070 0.000 0.848 71 G N 1.870 110.588 108.800 -0.136 0.000 2.137 71 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.237 71 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.237 71 G C 0.382 175.121 174.900 -0.269 0.000 1.002 71 G CA 0.103 45.095 45.100 -0.181 0.000 0.702 71 G HN 0.749 nan 8.290 nan 0.000 0.515 72 S N -0.089 115.474 115.700 -0.227 0.000 2.510 72 S HA 0.445 4.908 4.470 -0.011 0.000 0.279 72 S C 1.882 176.349 174.600 -0.222 0.000 1.284 72 S CA -0.098 57.945 58.200 -0.261 0.000 1.059 72 S CB 0.532 63.635 63.200 -0.161 0.000 0.901 72 S HN 0.333 nan 8.310 nan 0.000 0.491 73 R N 3.702 124.041 120.500 -0.269 0.000 2.200 73 R HA 0.062 4.395 4.340 -0.011 0.000 0.208 73 R C 0.858 177.103 176.300 -0.092 0.000 1.033 73 R CA 0.544 56.556 56.100 -0.146 0.000 1.000 73 R CB -1.519 28.738 30.300 -0.072 0.000 0.906 73 R HN 0.970 nan 8.270 nan 0.000 0.462 74 N N 1.142 119.787 118.700 -0.092 0.000 2.705 74 N HA -0.187 4.547 4.740 -0.011 0.000 0.255 74 N C 0.193 175.715 175.510 0.021 0.000 1.008 74 N CA -0.336 52.702 53.050 -0.020 0.000 0.742 74 N CB -0.163 38.312 38.487 -0.020 0.000 0.906 74 N HN -0.019 nan 8.380 nan 0.000 0.541 75 L N -0.322 120.906 121.223 0.008 0.000 2.127 75 L HA -0.150 4.183 4.340 -0.011 0.000 0.211 75 L C 2.257 179.251 176.870 0.206 0.000 1.089 75 L CA 1.402 56.287 54.840 0.075 0.000 0.757 75 L CB -1.074 40.949 42.059 -0.060 0.000 0.899 75 L HN 0.620 nan 8.230 nan 0.000 0.434 76 c N -1.011 117.751 118.600 0.269 0.000 2.626 76 c HA 0.143 4.706 4.570 -0.011 0.000 0.266 76 c C 1.216 175.373 174.090 0.113 0.000 1.317 76 c CA -0.806 55.649 56.329 0.209 0.000 1.716 76 c CB -1.859 40.785 42.510 0.223 0.000 1.819 76 c HN 0.638 nan 8.230 nan 0.000 0.578 77 N N 1.366 120.119 118.700 0.088 0.000 2.629 77 N HA -0.196 4.537 4.740 -0.011 0.000 0.278 77 N C -0.827 174.703 175.510 0.032 0.000 1.102 77 N CA 0.617 53.694 53.050 0.046 0.000 0.759 77 N CB -0.647 37.862 38.487 0.038 0.000 0.911 77 N HN 0.676 nan 8.380 nan 0.000 0.553 78 I N 1.282 121.867 120.570 0.024 0.000 2.800 78 I HA 0.340 4.503 4.170 -0.011 0.000 0.294 78 I C -2.606 173.497 176.117 -0.023 0.000 1.538 78 I CA -1.644 59.659 61.300 0.005 0.000 1.010 78 I CB 2.625 40.635 38.000 0.016 0.000 1.381 78 I HN -0.042 nan 8.210 nan 0.000 0.462 79 P HA 0.176 nan 4.420 nan 0.000 0.280 79 P C 0.580 177.792 177.300 -0.147 0.000 1.244 79 P CA -0.183 62.864 63.100 -0.088 0.000 0.784 79 P CB 1.203 32.862 31.700 -0.068 0.000 0.913 80 c N 1.989 120.423 118.600 -0.277 0.000 2.403 80 c HA -0.132 4.431 4.570 -0.011 0.000 0.282 80 c C 2.883 176.705 174.090 -0.446 0.000 1.297 80 c CA 1.810 57.822 56.329 -0.529 0.000 1.785 80 c CB -1.970 39.780 42.510 -1.266 0.000 1.963 80 c HN 0.699 nan 8.230 nan 0.000 0.507 81 S N 1.640 117.175 115.700 -0.274 0.000 2.447 81 S HA -0.016 4.447 4.470 -0.011 0.000 0.233 81 S C 1.908 176.483 174.600 -0.041 0.000 1.006 81 S CA 1.120 59.258 58.200 -0.103 0.000 0.957 81 S CB -0.441 62.728 63.200 -0.052 0.000 0.773 81 S HN 0.641 nan 8.310 nan 0.000 0.507 82 A N 2.007 124.794 122.820 -0.054 0.000 2.019 82 A HA 0.178 4.491 4.320 -0.011 0.000 0.219 82 A C 2.112 179.697 177.584 0.000 0.000 1.164 82 A CA 1.103 53.128 52.037 -0.020 0.000 0.644 82 A CB -0.769 18.217 19.000 -0.023 0.000 0.805 82 A HN 0.589 nan 8.150 nan 0.000 0.449 83 L N -0.716 120.509 121.223 0.002 0.000 2.610 83 L HA 0.063 4.396 4.340 -0.011 0.000 0.232 83 L C 1.168 178.090 176.870 0.087 0.000 1.149 83 L CA 0.193 55.061 54.840 0.046 0.000 0.872 83 L CB -0.235 41.871 42.059 0.079 0.000 0.992 83 L HN 0.340 nan 8.230 nan 0.000 0.447 84 L N -1.441 119.835 121.223 0.088 0.000 2.700 84 L HA 0.168 4.501 4.340 -0.011 0.000 0.234 84 L C 1.126 178.045 176.870 0.083 0.000 1.156 84 L CA -0.153 54.752 54.840 0.110 0.000 0.946 84 L CB 0.191 42.330 42.059 0.133 0.000 1.216 84 L HN 0.058 nan 8.230 nan 0.000 0.493 85 S N -0.483 115.256 115.700 0.064 0.000 2.585 85 S HA 0.089 4.552 4.470 -0.011 0.000 0.273 85 S C 1.457 176.104 174.600 0.078 0.000 1.339 85 S CA -0.332 57.901 58.200 0.055 0.000 1.028 85 S CB 1.272 64.495 63.200 0.038 0.000 0.906 85 S HN 0.290 nan 8.310 nan 0.000 0.528 86 S N 1.794 117.533 115.700 0.064 0.000 2.447 86 S HA -0.059 4.404 4.470 -0.011 0.000 0.233 86 S C 0.440 175.118 174.600 0.131 0.000 1.006 86 S CA 0.597 58.841 58.200 0.072 0.000 0.957 86 S CB -0.330 62.872 63.200 0.004 0.000 0.773 86 S HN 0.842 nan 8.310 nan 0.000 0.507 87 D N 1.635 122.090 120.400 0.091 0.000 2.313 87 D HA 0.182 4.816 4.640 -0.011 0.000 0.239 87 D C 0.882 177.202 176.300 0.033 0.000 1.142 87 D CA -0.608 53.445 54.000 0.089 0.000 0.847 87 D CB 0.431 41.270 40.800 0.064 0.000 1.082 87 D HN 0.331 nan 8.370 nan 0.000 0.480 88 I N 0.916 121.468 120.570 -0.029 0.000 3.646 88 I HA 0.015 4.178 4.170 -0.011 0.000 0.301 88 I C 0.999 176.911 176.117 -0.341 0.000 1.276 88 I CA -0.141 61.049 61.300 -0.183 0.000 1.254 88 I CB -0.270 37.555 38.000 -0.291 0.000 1.020 88 I HN 0.127 nan 8.210 nan 0.000 0.473 89 T N 1.843 116.229 114.554 -0.281 0.000 2.665 89 T HA -0.209 4.134 4.350 -0.011 0.000 0.268 89 T C 2.162 176.773 174.700 -0.149 0.000 1.035 89 T CA 2.056 64.020 62.100 -0.226 0.000 1.151 89 T CB -0.279 68.612 68.868 0.037 0.000 0.862 89 T HN 0.653 nan 8.240 nan 0.000 0.438 90 A N 1.173 123.942 122.820 -0.086 0.000 1.902 90 A HA -0.094 4.220 4.320 -0.011 0.000 0.217 90 A C 2.647 180.187 177.584 -0.073 0.000 1.181 90 A CA 1.996 53.999 52.037 -0.056 0.000 0.623 90 A CB -0.928 18.058 19.000 -0.023 0.000 0.818 90 A HN 0.432 nan 8.150 nan 0.000 0.443 91 S N -0.479 115.168 115.700 -0.088 0.000 2.348 91 S HA -0.145 4.318 4.470 -0.011 0.000 0.221 91 S C 1.945 176.459 174.600 -0.144 0.000 1.033 91 S CA 1.503 59.658 58.200 -0.076 0.000 1.010 91 S CB -0.563 62.596 63.200 -0.068 0.000 0.891 91 S HN 0.337 nan 8.310 nan 0.000 0.442 92 V N 2.972 122.734 119.914 -0.254 0.000 2.332 92 V HA -0.212 3.901 4.120 -0.011 0.000 0.248 92 V C 2.135 178.045 176.094 -0.308 0.000 1.055 92 V CA 1.771 63.859 62.300 -0.353 0.000 1.038 92 V CB -0.858 30.683 31.823 -0.469 0.000 0.651 92 V HN 0.406 nan 8.190 nan 0.000 0.450 93 N N -0.837 117.734 118.700 -0.215 0.000 2.188 93 N HA -0.159 4.574 4.740 -0.011 0.000 0.184 93 N C 1.799 177.231 175.510 -0.131 0.000 1.018 93 N CA 1.700 54.652 53.050 -0.164 0.000 0.858 93 N CB -0.789 37.644 38.487 -0.090 0.000 0.989 93 N HN 0.579 nan 8.380 nan 0.000 0.426 94 c N 0.621 119.163 118.600 -0.098 0.000 2.475 94 c HA 0.250 4.813 4.570 -0.011 0.000 0.279 94 c C 2.686 176.682 174.090 -0.156 0.000 1.322 94 c CA 0.787 57.072 56.329 -0.074 0.000 1.734 94 c CB -1.186 41.314 42.510 -0.016 0.000 2.005 94 c HN 0.447 nan 8.230 nan 0.000 0.495 95 A N 0.430 123.182 122.820 -0.114 0.000 1.933 95 A HA -0.177 4.136 4.320 -0.011 0.000 0.218 95 A C 2.215 179.781 177.584 -0.029 0.000 1.175 95 A CA 1.747 53.795 52.037 0.018 0.000 0.628 95 A CB -0.573 18.452 19.000 0.041 0.000 0.814 95 A HN 0.754 nan 8.150 nan 0.000 0.444 96 K N -0.517 119.748 120.400 -0.224 0.000 2.097 96 K HA -0.152 4.161 4.320 -0.011 0.000 0.206 96 K C 2.167 178.768 176.600 0.002 0.000 1.049 96 K CA 1.639 57.760 56.287 -0.278 0.000 0.933 96 K CB -0.126 32.018 32.500 -0.593 0.000 0.717 96 K HN 0.469 nan 8.250 nan 0.000 0.442 97 K N 1.002 121.367 120.400 -0.058 0.000 2.097 97 K HA -0.058 4.256 4.320 -0.011 0.000 0.205 97 K C 1.983 178.506 176.600 -0.128 0.000 1.050 97 K CA 0.946 57.227 56.287 -0.009 0.000 0.938 97 K CB 0.056 32.571 32.500 0.026 0.000 0.718 97 K HN 0.047 nan 8.250 nan 0.000 0.442 98 I N -0.024 120.293 120.570 -0.421 0.000 2.202 98 I HA -0.233 3.930 4.170 -0.011 0.000 0.242 98 I C 2.219 178.224 176.117 -0.188 0.000 1.091 98 I CA 0.751 61.626 61.300 -0.708 0.000 1.368 98 I CB -0.183 37.168 38.000 -1.082 0.000 1.058 98 I HN 0.021 nan 8.210 nan 0.000 0.410 99 V N 0.147 120.118 119.914 0.095 0.000 2.626 99 V HA -0.207 3.906 4.120 -0.011 0.000 0.252 99 V C 2.216 178.422 176.094 0.187 0.000 1.067 99 V CA 2.097 64.531 62.300 0.223 0.000 1.081 99 V CB -0.096 31.994 31.823 0.445 0.000 0.686 99 V HN 0.387 nan 8.190 nan 0.000 0.468 100 S N -0.548 115.267 115.700 0.192 0.000 2.603 100 S HA -0.091 4.372 4.470 -0.011 0.000 0.220 100 S C 1.392 176.052 174.600 0.101 0.000 0.967 100 S CA 0.824 59.115 58.200 0.152 0.000 0.920 100 S CB -0.294 63.013 63.200 0.178 0.000 0.773 100 S HN 0.743 nan 8.310 nan 0.000 0.529 101 D N 1.084 121.535 120.400 0.085 0.000 2.354 101 D HA 0.001 4.634 4.640 -0.011 0.000 0.216 101 D C 1.539 177.869 176.300 0.051 0.000 0.970 101 D CA 1.230 55.279 54.000 0.082 0.000 0.905 101 D CB -0.238 40.615 40.800 0.089 0.000 0.903 101 D HN 0.465 nan 8.370 nan 0.000 0.508 102 G N -0.125 108.705 108.800 0.051 0.000 2.232 102 G HA2 -0.314 3.639 3.960 -0.011 0.000 0.226 102 G HA3 -0.314 3.639 3.960 -0.011 0.000 0.226 102 G C 0.998 175.921 174.900 0.039 0.000 0.996 102 G CA 0.264 45.388 45.100 0.039 0.000 0.626 102 G HN 0.425 nan 8.290 nan 0.000 0.509 103 N N 0.942 119.662 118.700 0.033 0.000 2.220 103 N HA 0.328 5.061 4.740 -0.011 0.000 0.195 103 N C 1.528 177.073 175.510 0.058 0.000 1.123 103 N CA 1.487 54.559 53.050 0.037 0.000 0.874 103 N CB 0.489 38.980 38.487 0.006 0.000 0.995 103 N HN 1.321 nan 8.380 nan 0.000 0.498 104 G N 1.734 110.571 108.800 0.060 0.000 2.575 104 G HA2 -0.326 3.627 3.960 -0.011 0.000 0.267 104 G HA3 -0.326 3.627 3.960 -0.011 0.000 0.267 104 G C 0.524 175.350 174.900 -0.123 0.000 1.264 104 G CA 0.156 45.284 45.100 0.046 0.000 0.935 104 G HN 0.252 nan 8.290 nan 0.000 0.568 105 M N 1.414 120.676 119.600 -0.563 0.000 2.686 105 M HA 0.023 4.496 4.480 -0.011 0.000 0.246 105 M C 1.996 178.242 176.300 -0.089 0.000 1.096 105 M CA 0.451 55.328 55.300 -0.705 0.000 1.076 105 M CB -0.366 30.901 32.600 -2.221 0.000 1.504 105 M HN 0.479 nan 8.290 nan 0.000 0.524 106 N N 0.851 119.612 118.700 0.102 0.000 2.453 106 N HA -0.060 4.674 4.740 -0.011 0.000 0.183 106 N C 1.600 177.227 175.510 0.194 0.000 1.041 106 N CA 0.991 54.231 53.050 0.318 0.000 0.900 106 N CB -0.003 38.635 38.487 0.253 0.000 0.961 106 N HN 0.350 nan 8.380 nan 0.000 0.443 107 A N 0.179 123.040 122.820 0.069 0.000 2.070 107 A HA -0.103 4.210 4.320 -0.011 0.000 0.220 107 A C 0.656 178.161 177.584 -0.131 0.000 1.159 107 A CA 0.500 52.461 52.037 -0.127 0.000 0.656 107 A CB -0.215 18.539 19.000 -0.411 0.000 0.800 107 A HN 0.287 nan 8.150 nan 0.000 0.453 108 W N 0.084 121.396 121.300 0.020 0.000 2.291 108 W HA 0.369 5.022 4.660 -0.011 0.000 0.312 108 W C 0.636 177.228 176.519 0.121 0.000 1.061 108 W CA -0.834 56.546 57.345 0.059 0.000 1.296 108 W CB 1.194 30.670 29.460 0.027 0.000 1.223 108 W HN -0.036 nan 8.180 nan 0.000 0.421 109 V N 3.788 123.855 119.914 0.255 0.000 2.332 109 V HA -0.345 3.769 4.120 -0.011 0.000 0.248 109 V C 2.254 178.442 176.094 0.157 0.000 1.055 109 V CA 2.732 65.134 62.300 0.169 0.000 1.038 109 V CB -0.952 30.933 31.823 0.104 0.000 0.651 109 V HN 0.713 nan 8.190 nan 0.000 0.450 110 A N -1.280 121.657 122.820 0.195 0.000 1.969 110 A HA -0.249 4.064 4.320 -0.011 0.000 0.218 110 A C 1.928 179.592 177.584 0.134 0.000 1.169 110 A CA 1.674 53.792 52.037 0.135 0.000 0.635 110 A CB -0.777 18.329 19.000 0.177 0.000 0.810 110 A HN 0.747 nan 8.150 nan 0.000 0.445 111 W N 0.702 122.032 121.300 0.051 0.000 2.379 111 W HA -0.153 4.500 4.660 -0.012 0.000 0.307 111 W C 2.371 178.890 176.519 -0.001 0.000 1.200 111 W CA 1.924 59.254 57.345 -0.024 0.000 1.297 111 W CB -0.230 29.156 29.460 -0.124 0.000 1.140 111 W HN 0.292 nan 8.180 nan 0.000 0.507 112 R N 0.312 120.862 120.500 0.083 0.000 2.083 112 R HA -0.201 4.132 4.340 -0.011 0.000 0.237 112 R C 1.786 177.948 176.300 -0.230 0.000 1.137 112 R CA 2.157 58.186 56.100 -0.118 0.000 0.951 112 R CB -0.618 29.758 30.300 0.128 0.000 0.851 112 R HN 0.136 nan 8.270 nan 0.000 0.434 113 N N -0.172 118.448 118.700 -0.132 0.000 2.446 113 N HA -0.027 4.706 4.740 -0.011 0.000 0.179 113 N C 0.836 176.223 175.510 -0.204 0.000 1.054 113 N CA 0.880 53.843 53.050 -0.146 0.000 0.905 113 N CB 0.306 38.739 38.487 -0.091 0.000 0.973 113 N HN 0.347 nan 8.380 nan 0.000 0.448 114 R N -1.698 118.653 120.500 -0.248 0.000 2.517 114 R HA 0.338 4.671 4.340 -0.011 0.000 0.265 114 R C 0.928 177.113 176.300 -0.192 0.000 0.921 114 R CA 0.048 55.976 56.100 -0.287 0.000 1.054 114 R CB 0.395 30.378 30.300 -0.528 0.000 1.340 114 R HN 0.102 nan 8.270 nan 0.000 0.551 115 c N 0.733 119.149 118.600 -0.307 0.000 2.478 115 c HA 0.195 4.758 4.570 -0.011 0.000 0.397 115 c C 1.032 174.807 174.090 -0.525 0.000 1.360 115 c CA -0.436 55.715 56.329 -0.296 0.000 2.191 115 c CB 0.127 42.460 42.510 -0.294 0.000 2.654 115 c HN 0.265 nan 8.230 nan 0.000 0.548 116 K N 1.441 121.197 120.400 -1.074 0.000 2.491 116 K HA 0.290 4.603 4.320 -0.011 0.000 0.279 116 K C 0.977 177.353 176.600 -0.372 0.000 1.026 116 K CA 1.273 56.982 56.287 -0.963 0.000 1.070 116 K CB -0.195 31.599 32.500 -1.177 0.000 0.887 116 K HN 0.656 nan 8.250 nan 0.000 0.481 117 G N 2.708 111.400 108.800 -0.180 0.000 2.176 117 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.252 117 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.252 117 G C -0.011 174.862 174.900 -0.045 0.000 1.024 117 G CA 0.602 45.654 45.100 -0.080 0.000 0.755 117 G HN 0.859 nan 8.290 nan 0.000 0.507 118 T N -3.432 111.113 114.554 -0.015 0.000 2.888 118 T HA 0.583 4.927 4.350 -0.011 0.000 0.288 118 T C -0.371 174.373 174.700 0.075 0.000 1.063 118 T CA 0.002 62.121 62.100 0.032 0.000 1.010 118 T CB 2.250 71.156 68.868 0.065 0.000 1.214 118 T HN 0.054 nan 8.240 nan 0.000 0.533 119 D N 1.241 121.683 120.400 0.071 0.000 2.545 119 D HA 0.204 4.837 4.640 -0.011 0.000 0.227 119 D C 1.701 178.082 176.300 0.135 0.000 1.150 119 D CA -0.169 53.874 54.000 0.071 0.000 1.046 119 D CB -0.270 40.544 40.800 0.023 0.000 1.098 119 D HN 0.547 nan 8.370 nan 0.000 0.502 120 V N 1.385 121.431 119.914 0.221 0.000 2.720 120 V HA -0.255 3.858 4.120 -0.011 0.000 0.256 120 V C 2.076 178.389 176.094 0.365 0.000 1.082 120 V CA 1.282 63.827 62.300 0.408 0.000 1.101 120 V CB -0.761 31.272 31.823 0.350 0.000 0.693 120 V HN 0.540 nan 8.190 nan 0.000 0.479 121 Q N 2.034 121.952 119.800 0.196 0.000 2.291 121 Q HA -0.069 4.264 4.340 -0.011 0.000 0.206 121 Q C 2.157 178.212 176.000 0.091 0.000 0.976 121 Q CA 1.962 57.851 55.803 0.143 0.000 0.875 121 Q CB -0.881 27.912 28.738 0.091 0.000 0.927 121 Q HN 0.701 nan 8.270 nan 0.000 0.450 122 A N 0.529 123.354 122.820 0.008 0.000 2.070 122 A HA -0.102 4.211 4.320 -0.011 0.000 0.220 122 A C 1.504 178.974 177.584 -0.190 0.000 1.159 122 A CA 0.690 52.645 52.037 -0.136 0.000 0.656 122 A CB -1.009 17.835 19.000 -0.260 0.000 0.800 122 A HN 0.517 nan 8.150 nan 0.000 0.453 123 W N 0.036 121.374 121.300 0.063 0.000 2.465 123 W HA 0.054 4.706 4.660 -0.013 0.000 0.268 123 W C 1.664 178.214 176.519 0.052 0.000 1.242 123 W CA 0.959 58.345 57.345 0.068 0.000 1.248 123 W CB -0.084 29.426 29.460 0.082 0.000 1.118 123 W HN 0.507 nan 8.180 nan 0.000 0.587 124 I N -2.747 117.951 120.570 0.213 0.000 4.081 124 I HA 0.342 4.505 4.170 -0.011 0.000 0.333 124 I C 0.581 176.742 176.117 0.075 0.000 1.413 124 I CA -0.512 60.871 61.300 0.138 0.000 1.110 124 I CB -0.208 37.870 38.000 0.130 0.000 1.082 124 I HN -0.348 nan 8.210 nan 0.000 0.402 125 R N 2.340 122.869 120.500 0.048 0.000 2.442 125 R HA 0.362 4.695 4.340 -0.011 0.000 0.291 125 R C 1.036 177.344 176.300 0.014 0.000 1.069 125 R CA 0.855 56.967 56.100 0.021 0.000 1.022 125 R CB 0.688 30.987 30.300 -0.001 0.000 0.976 125 R HN 0.572 nan 8.270 nan 0.000 0.443 126 G N 1.652 110.460 108.800 0.014 0.000 2.175 126 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.244 126 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.244 126 G C 0.014 174.923 174.900 0.016 0.000 0.982 126 G CA -0.280 44.826 45.100 0.011 0.000 0.641 126 G HN 0.619 nan 8.290 nan 0.000 0.527 127 c N 0.674 119.287 118.600 0.022 0.000 2.350 127 c HA 0.701 5.264 4.570 -0.011 0.000 0.348 127 c C 0.998 175.099 174.090 0.018 0.000 1.260 127 c CA -0.818 55.523 56.329 0.021 0.000 1.966 127 c CB 1.074 43.601 42.510 0.028 0.000 2.380 127 c HN 0.507 nan 8.230 nan 0.000 0.535 128 R N 3.111 123.619 120.500 0.014 0.000 2.296 128 R HA 0.507 4.840 4.340 -0.011 0.000 0.327 128 R C -0.624 175.683 176.300 0.011 0.000 1.137 128 R CA -0.181 55.925 56.100 0.011 0.000 1.020 128 R CB 0.001 30.306 30.300 0.008 0.000 1.110 128 R HN 0.732 nan 8.270 nan 0.000 0.499 129 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