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 1uia_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKXXGLDNY 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 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 1 K CB 0.000 32.336 32.500 -0.273 0.000 1.064 2 V N 5.282 125.172 119.914 -0.040 0.000 2.333 2 V HA 0.400 4.512 4.120 -0.014 0.000 0.274 2 V C -0.313 175.809 176.094 0.046 0.000 1.028 2 V CA -0.454 61.894 62.300 0.081 0.000 0.851 2 V CB 0.237 32.110 31.823 0.083 0.000 1.000 2 V HN 0.553 nan 8.190 nan 0.000 0.456 3 F N 2.637 122.618 119.950 0.051 0.000 2.382 3 F HA 0.585 5.113 4.527 0.001 0.000 0.331 3 F C 1.261 177.009 175.800 -0.087 0.000 1.121 3 F CA 0.438 58.406 58.000 -0.054 0.000 1.183 3 F CB 0.925 39.826 39.000 -0.165 0.000 1.207 3 F HN 0.528 nan 8.300 nan 0.000 0.555 4 G N 1.526 110.393 108.800 0.113 0.000 2.476 4 G HA2 0.260 4.212 3.960 -0.014 0.000 0.286 4 G HA3 0.260 4.212 3.960 -0.014 0.000 0.286 4 G C 0.637 175.420 174.900 -0.194 0.000 1.177 4 G CA -0.589 44.525 45.100 0.023 0.000 0.870 4 G HN 0.758 nan 8.290 nan 0.000 0.528 5 R N 0.041 120.434 120.500 -0.178 0.000 2.103 5 R HA -0.156 4.176 4.340 -0.014 0.000 0.234 5 R C 2.472 178.665 176.300 -0.178 0.000 1.132 5 R CA 2.389 58.331 56.100 -0.264 0.000 0.925 5 R CB -0.744 29.625 30.300 0.115 0.000 0.842 5 R HN 0.556 nan 8.270 nan 0.000 0.430 6 c N 0.536 119.105 118.600 -0.051 0.000 2.422 6 c HA -0.058 4.504 4.570 -0.014 0.000 0.279 6 c C 2.549 176.615 174.090 -0.040 0.000 1.305 6 c CA 0.865 57.177 56.329 -0.028 0.000 1.757 6 c CB -0.915 41.597 42.510 0.003 0.000 1.962 6 c HN 0.665 nan 8.230 nan 0.000 0.499 7 E N 0.592 120.781 120.200 -0.018 0.000 2.051 7 E HA -0.235 4.107 4.350 -0.014 0.000 0.192 7 E C 2.056 178.661 176.600 0.009 0.000 0.991 7 E CA 1.102 57.538 56.400 0.059 0.000 0.799 7 E CB -0.194 29.603 29.700 0.162 0.000 0.748 7 E HN 0.499 nan 8.360 nan 0.000 0.449 8 L N 0.852 121.973 121.223 -0.170 0.000 2.046 8 L HA -0.076 4.256 4.340 -0.014 0.000 0.208 8 L C 2.272 178.927 176.870 -0.360 0.000 1.077 8 L CA 2.090 56.602 54.840 -0.547 0.000 0.747 8 L CB -0.692 40.900 42.059 -0.778 0.000 0.896 8 L HN 0.194 nan 8.230 nan 0.000 0.432 9 A N -0.456 122.230 122.820 -0.223 0.000 1.908 9 A HA -0.169 4.142 4.320 -0.014 0.000 0.218 9 A C 2.454 179.976 177.584 -0.103 0.000 1.181 9 A CA 2.006 53.969 52.037 -0.123 0.000 0.627 9 A CB -1.194 17.778 19.000 -0.046 0.000 0.818 9 A HN 0.571 nan 8.150 nan 0.000 0.445 10 A N -0.284 122.486 122.820 -0.083 0.000 1.898 10 A HA 0.197 4.509 4.320 -0.014 0.000 0.216 10 A C 2.489 180.022 177.584 -0.085 0.000 1.181 10 A CA 1.980 53.981 52.037 -0.059 0.000 0.620 10 A CB -1.004 17.981 19.000 -0.026 0.000 0.819 10 A HN 1.116 nan 8.150 nan 0.000 0.442 11 A N -0.769 121.980 122.820 -0.119 0.000 2.019 11 A HA -0.029 4.282 4.320 -0.014 0.000 0.219 11 A C 1.984 179.447 177.584 -0.201 0.000 1.164 11 A CA 1.594 53.545 52.037 -0.144 0.000 0.644 11 A CB -0.478 18.392 19.000 -0.217 0.000 0.805 11 A HN 0.521 nan 8.150 nan 0.000 0.449 12 M N -0.249 119.211 119.600 -0.234 0.000 2.453 12 M HA 0.107 4.578 4.480 -0.014 0.000 0.239 12 M C 0.151 176.315 176.300 -0.228 0.000 1.151 12 M CA 0.026 55.165 55.300 -0.269 0.000 0.989 12 M CB 0.156 32.586 32.600 -0.284 0.000 1.548 12 M HN 0.182 nan 8.290 nan 0.000 0.479 17 L N 1.214 122.207 121.223 -0.383 0.000 2.529 17 L HA 0.254 4.585 4.340 -0.014 0.000 0.223 17 L C 0.684 177.422 176.870 -0.220 0.000 1.113 17 L CA -0.092 54.382 54.840 -0.610 0.000 0.861 17 L CB 0.220 41.444 42.059 -1.392 0.000 1.012 17 L HN 0.068 nan 8.230 nan 0.000 0.461 18 D N 1.597 121.958 120.400 -0.066 0.000 2.426 18 D HA -0.124 4.508 4.640 -0.014 0.000 0.261 18 D C 0.683 177.079 176.300 0.161 0.000 1.245 18 D CA 0.686 54.745 54.000 0.099 0.000 0.917 18 D CB 0.083 40.915 40.800 0.053 0.000 1.123 18 D HN 0.075 nan 8.370 nan 0.000 0.508 19 N N 2.297 121.152 118.700 0.258 0.000 2.800 19 N HA -0.309 4.423 4.740 -0.014 0.000 0.250 19 N C -0.779 174.868 175.510 0.227 0.000 1.078 19 N CA 0.371 53.549 53.050 0.214 0.000 0.804 19 N CB -1.624 36.930 38.487 0.111 0.000 1.135 19 N HN 0.573 nan 8.380 nan 0.000 0.565 20 Y N 1.554 121.973 120.300 0.199 0.000 2.496 20 Y HA 0.196 4.738 4.550 -0.013 0.000 0.334 20 Y C 1.337 177.408 175.900 0.285 0.000 1.080 20 Y CA 0.503 58.698 58.100 0.159 0.000 1.355 20 Y CB 0.393 38.884 38.460 0.051 0.000 1.193 20 Y HN 0.108 nan 8.280 nan 0.000 0.523 21 R N 3.747 124.119 120.500 -0.214 0.000 3.951 21 R HA -0.193 4.139 4.340 -0.014 0.000 0.352 21 R C 0.871 177.152 176.300 -0.031 0.000 1.178 21 R CA 1.105 57.172 56.100 -0.055 0.000 0.949 21 R CB -1.797 28.648 30.300 0.241 0.000 1.452 21 R HN 1.446 nan 8.270 nan 0.000 0.540 22 G N -2.497 106.278 108.800 -0.041 0.000 2.176 22 G HA2 -0.375 3.576 3.960 -0.014 0.000 0.253 22 G HA3 -0.375 3.576 3.960 -0.014 0.000 0.253 22 G C -0.215 174.568 174.900 -0.195 0.000 0.979 22 G CA 0.254 45.263 45.100 -0.152 0.000 0.641 22 G HN 0.325 nan 8.290 nan 0.000 0.530 23 Y N 2.593 122.962 120.300 0.114 0.000 2.425 23 Y HA 0.513 5.055 4.550 -0.014 0.000 0.347 23 Y C 1.294 177.313 175.900 0.199 0.000 0.976 23 Y CA -0.224 57.918 58.100 0.070 0.000 1.190 23 Y CB 0.981 39.351 38.460 -0.151 0.000 1.136 23 Y HN 0.374 nan 8.280 nan 0.000 0.517 24 S N 2.492 118.335 115.700 0.239 0.000 2.576 24 S HA -0.030 4.432 4.470 -0.014 0.000 0.272 24 S C 1.187 175.976 174.600 0.314 0.000 1.352 24 S CA -0.749 57.590 58.200 0.232 0.000 1.021 24 S CB 0.764 64.060 63.200 0.159 0.000 0.887 24 S HN 0.770 nan 8.310 nan 0.000 0.542 25 L N 3.142 124.544 121.223 0.299 0.000 2.043 25 L HA 0.034 4.365 4.340 -0.014 0.000 0.212 25 L C 2.496 179.523 176.870 0.261 0.000 1.075 25 L CA 2.513 57.543 54.840 0.317 0.000 0.752 25 L CB -1.507 40.651 42.059 0.165 0.000 0.891 25 L HN 1.022 nan 8.230 nan 0.000 0.432 26 G N -0.893 108.036 108.800 0.215 0.000 2.469 26 G HA2 -0.343 3.609 3.960 -0.014 0.000 0.220 26 G HA3 -0.343 3.609 3.960 -0.014 0.000 0.220 26 G C 1.503 176.493 174.900 0.151 0.000 1.136 26 G CA 0.952 46.192 45.100 0.233 0.000 0.759 26 G HN 0.491 nan 8.290 nan 0.000 0.562 27 N N 0.175 118.935 118.700 0.100 0.000 2.120 27 N HA -0.111 4.621 4.740 -0.014 0.000 0.188 27 N C 1.986 177.335 175.510 -0.268 0.000 1.024 27 N CA 1.258 54.302 53.050 -0.011 0.000 0.852 27 N CB -0.290 38.103 38.487 -0.157 0.000 1.003 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 1.036 122.254 121.300 -0.137 0.000 2.409 28 W HA -0.014 4.638 4.660 -0.014 0.000 0.299 28 W C 2.326 178.685 176.519 -0.267 0.000 1.203 28 W CA 0.021 57.198 57.345 -0.280 0.000 1.298 28 W CB -0.697 28.604 29.460 -0.265 0.000 1.127 28 W HN -0.197 nan 8.180 nan 0.000 0.528 29 V N -0.412 119.509 119.914 0.011 0.000 2.427 29 V HA -0.313 3.798 4.120 -0.014 0.000 0.248 29 V C 2.167 178.039 176.094 -0.371 0.000 1.051 29 V CA 1.672 63.920 62.300 -0.087 0.000 1.048 29 V CB -1.159 30.671 31.823 0.011 0.000 0.666 29 V HN 0.430 nan 8.190 nan 0.000 0.456 30 c N 0.500 118.717 118.600 -0.639 0.000 2.432 30 c HA -0.094 4.467 4.570 -0.014 0.000 0.277 30 c C 3.115 176.880 174.090 -0.541 0.000 1.249 30 c CA 0.899 56.562 56.329 -1.109 0.000 1.725 30 c CB -1.183 40.906 42.510 -0.702 0.000 2.028 30 c HN 0.577 nan 8.230 nan 0.000 0.477 31 A N 0.627 123.308 122.820 -0.233 0.000 1.883 31 A HA 0.023 4.335 4.320 -0.014 0.000 0.217 31 A C 2.521 179.993 177.584 -0.187 0.000 1.186 31 A CA 2.590 54.544 52.037 -0.138 0.000 0.624 31 A CB -1.361 17.444 19.000 -0.325 0.000 0.822 31 A HN 0.909 nan 8.150 nan 0.000 0.444 32 A N -0.165 122.537 122.820 -0.196 0.000 1.883 32 A HA -0.219 4.092 4.320 -0.014 0.000 0.217 32 A C 2.078 179.545 177.584 -0.194 0.000 1.186 32 A CA 2.615 54.600 52.037 -0.087 0.000 0.624 32 A CB -0.492 18.535 19.000 0.046 0.000 0.822 32 A HN 0.504 nan 8.150 nan 0.000 0.444 33 K N -0.611 119.482 120.400 -0.510 0.000 2.009 33 K HA -0.134 4.177 4.320 -0.014 0.000 0.210 33 K C 1.302 177.447 176.600 -0.758 0.000 1.049 33 K CA 2.004 57.589 56.287 -1.169 0.000 0.929 33 K CB -0.651 30.883 32.500 -1.610 0.000 0.714 33 K HN 0.376 nan 8.250 nan 0.000 0.440 34 F N 1.028 120.797 119.950 -0.301 0.000 2.615 34 F HA 0.121 4.640 4.527 -0.012 0.000 0.297 34 F C 2.029 177.778 175.800 -0.085 0.000 1.124 34 F CA 0.531 58.434 58.000 -0.162 0.000 1.451 34 F CB -0.041 38.888 39.000 -0.119 0.000 1.103 34 F HN 0.100 nan 8.300 nan 0.000 0.569 35 E N -0.391 119.841 120.200 0.054 0.000 2.102 35 E HA -0.016 4.326 4.350 -0.014 0.000 0.190 35 E C 1.901 178.534 176.600 0.055 0.000 0.971 35 E CA 1.486 57.937 56.400 0.086 0.000 0.821 35 E CB -0.167 29.593 29.700 0.101 0.000 0.777 35 E HN 0.386 nan 8.360 nan 0.000 0.460 36 S N -0.627 115.077 115.700 0.006 0.000 2.787 36 S HA 0.108 4.570 4.470 -0.014 0.000 0.255 36 S C 0.453 175.043 174.600 -0.017 0.000 1.051 36 S CA 0.076 58.290 58.200 0.024 0.000 1.124 36 S CB 0.287 63.529 63.200 0.071 0.000 1.104 36 S HN 0.054 nan 8.310 nan 0.000 0.623 37 N N 1.139 119.749 118.700 -0.150 0.000 2.754 37 N HA -0.210 4.521 4.740 -0.014 0.000 0.248 37 N C -0.411 175.017 175.510 -0.136 0.000 1.093 37 N CA 0.870 53.755 53.050 -0.274 0.000 0.699 37 N CB -2.358 36.061 38.487 -0.113 0.000 1.016 37 N HN 0.522 nan 8.380 nan 0.000 0.552 38 F N -3.640 116.302 119.950 -0.013 0.000 2.953 38 F HA -0.272 4.246 4.527 -0.014 0.000 0.292 38 F C 0.816 176.694 175.800 0.131 0.000 0.747 38 F CA 0.828 58.855 58.000 0.046 0.000 1.222 38 F CB -2.141 36.904 39.000 0.075 0.000 1.457 38 F HN 0.451 nan 8.300 nan 0.000 0.383 39 N N 0.840 119.686 118.700 0.243 0.000 2.457 39 N HA 0.303 5.035 4.740 -0.014 0.000 0.250 39 N C 1.155 176.768 175.510 0.173 0.000 0.982 39 N CA 0.579 53.741 53.050 0.186 0.000 0.941 39 N CB 1.201 39.758 38.487 0.116 0.000 1.120 39 N HN 0.191 nan 8.380 nan 0.000 0.505 40 T N 0.807 115.479 114.554 0.196 0.000 2.929 40 T HA -0.141 4.201 4.350 -0.014 0.000 0.271 40 T C 0.962 175.743 174.700 0.135 0.000 1.085 40 T CA 1.221 63.426 62.100 0.174 0.000 1.125 40 T CB -0.111 68.870 68.868 0.188 0.000 0.874 40 T HN 0.589 nan 8.240 nan 0.000 0.494 41 Q N 0.855 120.723 119.800 0.112 0.000 2.365 41 Q HA 0.456 4.788 4.340 -0.014 0.000 0.203 41 Q C 0.796 176.852 176.000 0.093 0.000 0.929 41 Q CA -0.191 55.672 55.803 0.100 0.000 0.948 41 Q CB 0.106 28.889 28.738 0.075 0.000 1.043 41 Q HN 0.706 nan 8.270 nan 0.000 0.505 42 A N 1.747 124.622 122.820 0.091 0.000 2.477 42 A HA 0.309 4.621 4.320 -0.014 0.000 0.246 42 A C 0.414 178.022 177.584 0.040 0.000 1.078 42 A CA 0.261 52.335 52.037 0.062 0.000 0.770 42 A CB 0.195 19.233 19.000 0.063 0.000 1.011 42 A HN 0.234 nan 8.150 nan 0.000 0.494 43 T N 0.187 114.730 114.554 -0.018 0.000 2.900 43 T HA 0.701 5.043 4.350 -0.014 0.000 0.303 43 T C -1.041 173.587 174.700 -0.120 0.000 1.142 43 T CA -1.072 60.944 62.100 -0.140 0.000 1.007 43 T CB 1.626 70.388 68.868 -0.176 0.000 1.156 43 T HN 0.590 nan 8.240 nan 0.000 0.490 44 N N 0.796 119.392 118.700 -0.174 0.000 2.455 44 N HA 0.350 5.082 4.740 -0.014 0.000 0.285 44 N C -1.372 174.068 175.510 -0.117 0.000 1.080 44 N CA -0.701 52.289 53.050 -0.100 0.000 0.932 44 N CB 3.091 41.553 38.487 -0.042 0.000 1.610 44 N HN 0.665 nan 8.380 nan 0.000 0.493 45 R N 1.514 121.966 120.500 -0.080 0.000 2.357 45 R HA 0.351 4.682 4.340 -0.014 0.000 0.296 45 R C -0.351 175.930 176.300 -0.032 0.000 1.052 45 R CA -0.226 55.837 56.100 -0.062 0.000 0.988 45 R CB 0.406 30.681 30.300 -0.042 0.000 1.025 45 R HN 0.466 nan 8.270 nan 0.000 0.469 46 N N 1.116 119.802 118.700 -0.023 0.000 2.485 46 N HA 0.169 4.901 4.740 -0.014 0.000 0.280 46 N C 0.284 175.791 175.510 -0.005 0.000 1.205 46 N CA -0.432 52.614 53.050 -0.005 0.000 0.959 46 N CB 1.457 39.949 38.487 0.007 0.000 1.206 46 N HN 0.578 nan 8.380 nan 0.000 0.545 47 T N -0.192 114.363 114.554 0.001 0.000 2.759 47 T HA -0.183 4.158 4.350 -0.014 0.000 0.269 47 T C 0.982 175.679 174.700 -0.005 0.000 1.042 47 T CA 1.504 63.604 62.100 -0.000 0.000 1.140 47 T CB -0.290 68.581 68.868 0.005 0.000 0.864 47 T HN 0.653 nan 8.240 nan 0.000 0.455 48 D N 0.787 121.184 120.400 -0.006 0.000 2.363 48 D HA 0.139 4.770 4.640 -0.014 0.000 0.226 48 D C 1.597 177.879 176.300 -0.030 0.000 1.020 48 D CA 0.828 54.817 54.000 -0.018 0.000 0.892 48 D CB -0.617 40.171 40.800 -0.020 0.000 0.900 48 D HN 0.534 nan 8.370 nan 0.000 0.531 49 G N 0.306 109.092 108.800 -0.023 0.000 2.268 49 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.240 49 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.240 49 G C 0.506 175.392 174.900 -0.024 0.000 1.010 49 G CA 0.455 45.540 45.100 -0.025 0.000 0.618 49 G HN 0.820 nan 8.290 nan 0.000 0.516 50 S N -0.113 115.569 115.700 -0.030 0.000 2.608 50 S HA 0.685 5.146 4.470 -0.014 0.000 0.261 50 S C 0.010 174.605 174.600 -0.009 0.000 1.314 50 S CA 0.874 59.064 58.200 -0.017 0.000 0.992 50 S CB 1.853 65.030 63.200 -0.038 0.000 0.935 50 S HN 0.796 nan 8.310 nan 0.000 0.564 51 T N 1.341 115.901 114.554 0.011 0.000 2.893 51 T HA 0.472 4.814 4.350 -0.014 0.000 0.293 51 T C -1.576 173.023 174.700 -0.170 0.000 1.027 51 T CA -0.715 61.300 62.100 -0.140 0.000 0.988 51 T CB 1.444 70.146 68.868 -0.276 0.000 1.043 51 T HN 0.623 nan 8.240 nan 0.000 0.461 52 D N 1.428 121.691 120.400 -0.228 0.000 2.177 52 D HA 0.445 5.076 4.640 -0.014 0.000 0.247 52 D C -0.924 175.230 176.300 -0.244 0.000 1.063 52 D CA 0.009 53.968 54.000 -0.069 0.000 0.867 52 D CB 1.002 41.818 40.800 0.026 0.000 1.168 52 D HN 0.413 nan 8.370 nan 0.000 0.445 53 Y N 0.199 120.567 120.300 0.114 0.000 2.425 53 Y HA 0.519 5.060 4.550 -0.015 0.000 0.344 53 Y C 1.087 177.052 175.900 0.107 0.000 0.969 53 Y CA -0.475 57.685 58.100 0.100 0.000 1.052 53 Y CB 2.152 40.666 38.460 0.090 0.000 1.215 53 Y HN 0.638 nan 8.280 nan 0.000 0.451 54 G N 1.719 110.667 108.800 0.246 0.000 2.725 54 G HA2 -0.298 3.653 3.960 -0.014 0.000 0.220 54 G HA3 -0.298 3.653 3.960 -0.014 0.000 0.220 54 G C 0.507 175.495 174.900 0.147 0.000 1.357 54 G CA -0.086 45.124 45.100 0.184 0.000 0.866 54 G HN 0.779 nan 8.290 nan 0.000 0.548 55 I N -0.169 120.475 120.570 0.123 0.000 2.236 55 I HA -0.099 4.062 4.170 -0.014 0.000 0.249 55 I C 2.157 178.314 176.117 0.066 0.000 1.102 55 I CA 2.230 63.584 61.300 0.091 0.000 1.365 55 I CB -0.142 37.883 38.000 0.041 0.000 1.051 55 I HN 0.417 nan 8.210 nan 0.000 0.420 56 L N 0.288 121.569 121.223 0.096 0.000 2.769 56 L HA 0.208 4.540 4.340 -0.014 0.000 0.240 56 L C 0.155 177.239 176.870 0.356 0.000 1.163 56 L CA -0.157 54.762 54.840 0.132 0.000 0.962 56 L CB -0.029 42.079 42.059 0.080 0.000 1.258 56 L HN 0.170 nan 8.230 nan 0.000 0.513 57 Q N 1.017 120.972 119.800 0.258 0.000 2.439 57 Q HA -0.189 4.142 4.340 -0.014 0.000 0.325 57 Q C -0.097 176.076 176.000 0.290 0.000 1.372 57 Q CA 0.961 56.914 55.803 0.250 0.000 0.909 57 Q CB -1.683 27.186 28.738 0.219 0.000 1.167 57 Q HN 0.514 nan 8.270 nan 0.000 0.418 58 I N 1.034 121.786 120.570 0.304 0.000 2.556 58 I HA 0.028 4.190 4.170 -0.014 0.000 0.284 58 I C 1.359 177.685 176.117 0.347 0.000 1.114 58 I CA 0.115 61.577 61.300 0.271 0.000 1.418 58 I CB 0.460 38.594 38.000 0.223 0.000 1.394 58 I HN 0.169 nan 8.210 nan 0.000 0.552 59 N N 3.760 122.692 118.700 0.386 0.000 2.514 59 N HA 0.002 4.734 4.740 -0.014 0.000 0.277 59 N C 0.997 176.725 175.510 0.362 0.000 1.126 59 N CA -0.086 53.187 53.050 0.372 0.000 0.978 59 N CB 1.205 39.910 38.487 0.362 0.000 1.106 59 N HN 0.719 nan 8.380 nan 0.000 0.461 60 S N 3.328 119.185 115.700 0.262 0.000 2.522 60 S HA -0.077 4.385 4.470 -0.014 0.000 0.227 60 S C 1.744 176.314 174.600 -0.051 0.000 0.986 60 S CA 0.274 58.569 58.200 0.159 0.000 0.929 60 S CB 0.005 63.344 63.200 0.233 0.000 0.769 60 S HN 0.700 nan 8.310 nan 0.000 0.529 61 R N -0.175 120.208 120.500 -0.194 0.000 2.092 61 R HA -0.023 4.309 4.340 -0.014 0.000 0.231 61 R C 1.145 176.926 176.300 -0.865 0.000 1.119 61 R CA 1.841 57.581 56.100 -0.599 0.000 0.970 61 R CB -0.099 29.685 30.300 -0.859 0.000 0.864 61 R HN 0.651 nan 8.270 nan 0.000 0.440 62 W N -2.759 118.351 121.300 -0.316 0.000 3.063 62 W HA 0.258 4.909 4.660 -0.015 0.000 0.246 62 W C 1.301 177.348 176.519 -0.788 0.000 1.145 62 W CA -0.786 56.143 57.345 -0.693 0.000 1.510 62 W CB -0.367 28.363 29.460 -1.216 0.000 0.904 62 W HN -0.015 nan 8.180 nan 0.000 0.679 63 W N 0.632 122.061 121.300 0.215 0.000 2.588 63 W HA 0.219 4.870 4.660 -0.014 0.000 0.277 63 W C 0.963 177.521 176.519 0.064 0.000 1.221 63 W CA 0.397 57.819 57.345 0.128 0.000 1.355 63 W CB -0.520 29.011 29.460 0.118 0.000 1.083 63 W HN -0.288 nan 8.180 nan 0.000 0.581 64 c N -0.362 118.362 118.600 0.206 0.000 2.971 64 c HA 0.686 5.247 4.570 -0.014 0.000 0.310 64 c C -0.497 173.596 174.090 0.005 0.000 1.285 64 c CA -1.402 54.978 56.329 0.084 0.000 1.593 64 c CB 0.907 43.440 42.510 0.039 0.000 2.076 64 c HN 0.215 nan 8.230 nan 0.000 0.472 65 N N 0.762 119.441 118.700 -0.035 0.000 2.425 65 N HA 0.468 5.200 4.740 -0.014 0.000 0.268 65 N C 0.075 175.536 175.510 -0.083 0.000 0.991 65 N CA -0.086 52.934 53.050 -0.049 0.000 0.931 65 N CB 1.035 39.499 38.487 -0.038 0.000 1.130 65 N HN 0.859 nan 8.380 nan 0.000 0.493 66 D N 2.200 122.566 120.400 -0.056 0.000 2.469 66 D HA 0.182 4.814 4.640 -0.014 0.000 0.213 66 D C 1.047 177.344 176.300 -0.007 0.000 1.135 66 D CA 0.198 54.170 54.000 -0.047 0.000 0.834 66 D CB -0.373 40.443 40.800 0.026 0.000 1.009 66 D HN 0.702 nan 8.370 nan 0.000 0.507 67 G N 2.082 110.873 108.800 -0.016 0.000 2.175 67 G HA2 -0.389 3.562 3.960 -0.014 0.000 0.265 67 G HA3 -0.389 3.562 3.960 -0.014 0.000 0.265 67 G C 0.868 175.765 174.900 -0.004 0.000 0.979 67 G CA 0.677 45.770 45.100 -0.012 0.000 0.663 67 G HN 0.670 nan 8.290 nan 0.000 0.533 68 R N -1.418 119.085 120.500 0.005 0.000 2.569 68 R HA 0.359 4.691 4.340 -0.014 0.000 0.422 68 R C -0.263 176.032 176.300 -0.007 0.000 0.980 68 R CA 0.297 56.399 56.100 0.004 0.000 1.164 68 R CB 0.018 30.331 30.300 0.022 0.000 1.520 68 R HN 0.163 nan 8.270 nan 0.000 0.567 69 T N 3.065 117.605 114.554 -0.023 0.000 3.053 69 T HA 0.355 4.697 4.350 -0.014 0.000 0.363 69 T C -2.606 172.044 174.700 -0.083 0.000 1.239 69 T CA -1.549 60.518 62.100 -0.054 0.000 1.071 69 T CB 1.554 70.385 68.868 -0.062 0.000 1.089 69 T HN 0.002 nan 8.240 nan 0.000 0.527 70 P HA 0.275 nan 4.420 nan 0.000 0.265 70 P C 1.161 178.391 177.300 -0.117 0.000 1.193 70 P CA 0.829 63.881 63.100 -0.080 0.000 0.765 70 P CB 0.357 32.020 31.700 -0.062 0.000 0.823 71 G N 1.663 110.395 108.800 -0.115 0.000 2.179 71 G HA2 -0.279 3.673 3.960 -0.014 0.000 0.260 71 G HA3 -0.279 3.673 3.960 -0.014 0.000 0.260 71 G C 0.554 175.328 174.900 -0.210 0.000 0.977 71 G CA 0.228 45.240 45.100 -0.146 0.000 0.641 71 G HN 0.801 nan 8.290 nan 0.000 0.533 72 S N -0.465 115.112 115.700 -0.205 0.000 2.563 72 S HA 0.362 4.824 4.470 -0.014 0.000 0.284 72 S C 1.678 176.165 174.600 -0.189 0.000 1.331 72 S CA 0.848 58.902 58.200 -0.243 0.000 1.047 72 S CB 0.607 63.710 63.200 -0.162 0.000 0.859 72 S HN 0.471 nan 8.310 nan 0.000 0.514 73 R N 1.865 122.242 120.500 -0.204 0.000 2.225 73 R HA 0.129 4.461 4.340 -0.014 0.000 0.194 73 R C 0.348 176.601 176.300 -0.079 0.000 0.957 73 R CA 0.364 56.393 56.100 -0.117 0.000 1.042 73 R CB -0.238 30.015 30.300 -0.077 0.000 1.004 73 R HN 0.831 nan 8.270 nan 0.000 0.509 74 N N 1.383 120.037 118.700 -0.077 0.000 2.725 74 N HA -0.180 4.552 4.740 -0.014 0.000 0.251 74 N C 0.321 175.847 175.510 0.026 0.000 1.031 74 N CA 0.228 53.271 53.050 -0.011 0.000 0.720 74 N CB -1.223 37.258 38.487 -0.010 0.000 0.930 74 N HN 0.266 nan 8.380 nan 0.000 0.543 75 L N -1.511 119.717 121.223 0.009 0.000 2.261 75 L HA -0.179 4.153 4.340 -0.014 0.000 0.216 75 L C 2.014 179.008 176.870 0.207 0.000 1.114 75 L CA 1.322 56.205 54.840 0.072 0.000 0.777 75 L CB -0.295 41.733 42.059 -0.052 0.000 0.910 75 L HN 0.471 nan 8.230 nan 0.000 0.440 76 c N -0.626 118.135 118.600 0.268 0.000 2.697 76 c HA 0.097 4.658 4.570 -0.014 0.000 0.267 76 c C 1.222 175.382 174.090 0.116 0.000 1.278 76 c CA -0.511 55.950 56.329 0.219 0.000 1.708 76 c CB -1.615 41.041 42.510 0.244 0.000 1.860 76 c HN 0.586 nan 8.230 nan 0.000 0.589 77 N N 1.550 120.303 118.700 0.088 0.000 2.696 77 N HA -0.183 4.549 4.740 -0.014 0.000 0.256 77 N C -0.791 174.739 175.510 0.033 0.000 1.031 77 N CA 1.061 54.140 53.050 0.048 0.000 0.730 77 N CB -0.883 37.628 38.487 0.040 0.000 0.894 77 N HN 0.730 nan 8.380 nan 0.000 0.544 78 I N -3.685 116.902 120.570 0.029 0.000 2.918 78 I HA 0.587 4.748 4.170 -0.014 0.000 0.301 78 I C -2.905 173.200 176.117 -0.020 0.000 1.312 78 I CA -2.067 59.237 61.300 0.007 0.000 1.007 78 I CB 2.563 40.571 38.000 0.013 0.000 1.281 78 I HN -0.242 nan 8.210 nan 0.000 0.440 79 P HA 0.174 nan 4.420 nan 0.000 0.279 79 P C 0.498 177.712 177.300 -0.144 0.000 1.239 79 P CA -0.226 62.824 63.100 -0.084 0.000 0.789 79 P CB 1.499 33.159 31.700 -0.067 0.000 0.933 80 c N 1.700 120.135 118.600 -0.275 0.000 2.403 80 c HA -0.138 4.424 4.570 -0.014 0.000 0.279 80 c C 2.898 176.724 174.090 -0.441 0.000 1.269 80 c CA 1.866 57.875 56.329 -0.534 0.000 1.774 80 c CB -1.955 39.778 42.510 -1.296 0.000 1.993 80 c HN 0.696 nan 8.230 nan 0.000 0.496 81 S N 1.744 117.277 115.700 -0.279 0.000 2.442 81 S HA -0.075 4.387 4.470 -0.014 0.000 0.236 81 S C 1.870 176.441 174.600 -0.049 0.000 1.007 81 S CA 1.205 59.336 58.200 -0.114 0.000 0.965 81 S CB -0.464 62.702 63.200 -0.057 0.000 0.773 81 S HN 0.673 nan 8.310 nan 0.000 0.504 82 A N 1.760 124.546 122.820 -0.057 0.000 2.067 82 A HA 0.233 4.544 4.320 -0.014 0.000 0.219 82 A C 2.063 179.650 177.584 0.004 0.000 1.158 82 A CA 0.879 52.905 52.037 -0.019 0.000 0.661 82 A CB -0.690 18.298 19.000 -0.020 0.000 0.801 82 A HN 0.577 nan 8.150 nan 0.000 0.452 83 L N -0.720 120.506 121.223 0.005 0.000 2.599 83 L HA 0.078 4.410 4.340 -0.014 0.000 0.230 83 L C 1.444 178.373 176.870 0.098 0.000 1.141 83 L CA 0.166 55.040 54.840 0.057 0.000 0.877 83 L CB -0.197 41.915 42.059 0.089 0.000 1.009 83 L HN 0.353 nan 8.230 nan 0.000 0.447 84 L N -1.677 119.599 121.223 0.088 0.000 2.616 84 L HA 0.138 4.469 4.340 -0.014 0.000 0.229 84 L C 1.376 178.297 176.870 0.085 0.000 1.110 84 L CA -0.136 54.770 54.840 0.110 0.000 0.884 84 L CB 0.164 42.295 42.059 0.120 0.000 1.115 84 L HN 0.089 nan 8.230 nan 0.000 0.481 85 S N 0.158 115.897 115.700 0.065 0.000 2.573 85 S HA -0.024 4.438 4.470 -0.014 0.000 0.277 85 S C 1.534 176.178 174.600 0.074 0.000 1.346 85 S CA 0.144 58.375 58.200 0.053 0.000 1.034 85 S CB 1.022 64.244 63.200 0.037 0.000 0.879 85 S HN 0.389 nan 8.310 nan 0.000 0.528 86 S N 1.848 117.579 115.700 0.051 0.000 2.447 86 S HA -0.056 4.406 4.470 -0.014 0.000 0.233 86 S C 0.409 175.072 174.600 0.106 0.000 1.006 86 S CA 0.501 58.730 58.200 0.048 0.000 0.957 86 S CB -0.387 62.793 63.200 -0.032 0.000 0.773 86 S HN 0.813 nan 8.310 nan 0.000 0.507 87 D N 1.996 122.442 120.400 0.077 0.000 2.339 87 D HA 0.199 4.831 4.640 -0.014 0.000 0.241 87 D C 0.878 177.220 176.300 0.070 0.000 1.183 87 D CA -0.733 53.312 54.000 0.074 0.000 0.859 87 D CB 0.503 41.323 40.800 0.032 0.000 1.067 87 D HN 0.431 nan 8.370 nan 0.000 0.484 88 I N 0.893 121.508 120.570 0.076 0.000 3.735 88 I HA 0.029 4.191 4.170 -0.014 0.000 0.310 88 I C 1.000 177.089 176.117 -0.047 0.000 1.270 88 I CA -0.235 61.071 61.300 0.010 0.000 1.207 88 I CB -0.264 37.703 38.000 -0.056 0.000 1.013 88 I HN 0.102 nan 8.210 nan 0.000 0.452 89 T N 1.929 116.460 114.554 -0.039 0.000 2.665 89 T HA -0.246 4.096 4.350 -0.014 0.000 0.268 89 T C 2.173 176.833 174.700 -0.067 0.000 1.035 89 T CA 2.121 64.183 62.100 -0.064 0.000 1.151 89 T CB -0.330 68.512 68.868 -0.044 0.000 0.862 89 T HN 0.653 nan 8.240 nan 0.000 0.438 90 A N 1.235 124.033 122.820 -0.037 0.000 1.940 90 A HA -0.119 4.193 4.320 -0.014 0.000 0.219 90 A C 2.635 180.199 177.584 -0.034 0.000 1.176 90 A CA 2.055 54.075 52.037 -0.028 0.000 0.631 90 A CB -0.871 18.125 19.000 -0.007 0.000 0.814 90 A HN 0.451 nan 8.150 nan 0.000 0.446 91 S N -0.645 115.035 115.700 -0.034 0.000 2.368 91 S HA -0.106 4.355 4.470 -0.014 0.000 0.224 91 S C 1.903 176.440 174.600 -0.104 0.000 1.029 91 S CA 1.317 59.498 58.200 -0.032 0.000 0.988 91 S CB -0.409 62.779 63.200 -0.020 0.000 0.838 91 S HN 0.343 nan 8.310 nan 0.000 0.462 92 V N 2.815 122.630 119.914 -0.165 0.000 2.343 92 V HA -0.225 3.887 4.120 -0.014 0.000 0.247 92 V C 1.733 177.662 176.094 -0.275 0.000 1.051 92 V CA 1.892 64.026 62.300 -0.276 0.000 1.036 92 V CB -0.959 30.691 31.823 -0.287 0.000 0.654 92 V HN 0.519 nan 8.190 nan 0.000 0.451 93 N N -1.161 117.428 118.700 -0.185 0.000 2.331 93 N HA -0.170 4.562 4.740 -0.014 0.000 0.180 93 N C 1.815 177.250 175.510 -0.124 0.000 1.019 93 N CA 1.303 54.257 53.050 -0.160 0.000 0.881 93 N CB -0.271 38.158 38.487 -0.097 0.000 0.972 93 N HN 0.509 nan 8.380 nan 0.000 0.435 94 c N 0.645 119.192 118.600 -0.089 0.000 2.475 94 c HA 0.255 4.817 4.570 -0.014 0.000 0.279 94 c C 2.826 176.834 174.090 -0.137 0.000 1.322 94 c CA 0.536 56.827 56.329 -0.063 0.000 1.734 94 c CB -1.094 41.418 42.510 0.002 0.000 2.005 94 c HN 0.468 nan 8.230 nan 0.000 0.495 95 A N 0.646 123.406 122.820 -0.101 0.000 1.940 95 A HA -0.186 4.126 4.320 -0.014 0.000 0.219 95 A C 2.203 179.756 177.584 -0.052 0.000 1.176 95 A CA 1.788 53.840 52.037 0.024 0.000 0.631 95 A CB -0.579 18.395 19.000 -0.043 0.000 0.814 95 A HN 0.758 nan 8.150 nan 0.000 0.446 96 K N -0.171 120.075 120.400 -0.257 0.000 2.097 96 K HA -0.148 4.163 4.320 -0.014 0.000 0.206 96 K C 2.033 178.610 176.600 -0.038 0.000 1.049 96 K CA 1.623 57.711 56.287 -0.332 0.000 0.933 96 K CB -0.164 31.991 32.500 -0.574 0.000 0.717 96 K HN 0.461 nan 8.250 nan 0.000 0.442 97 K N 0.673 121.031 120.400 -0.070 0.000 2.057 97 K HA -0.056 4.255 4.320 -0.014 0.000 0.206 97 K C 2.165 178.692 176.600 -0.123 0.000 1.050 97 K CA 1.100 57.380 56.287 -0.013 0.000 0.935 97 K CB -0.136 32.390 32.500 0.043 0.000 0.715 97 K HN 0.101 nan 8.250 nan 0.000 0.439 98 I N 0.673 120.978 120.570 -0.441 0.000 2.179 98 I HA -0.252 3.910 4.170 -0.014 0.000 0.242 98 I C 2.350 178.323 176.117 -0.239 0.000 1.088 98 I CA 0.970 61.840 61.300 -0.717 0.000 1.357 98 I CB -0.285 37.051 38.000 -1.106 0.000 1.051 98 I HN -0.034 nan 8.210 nan 0.000 0.409 99 V N -0.043 119.881 119.914 0.018 0.000 2.913 99 V HA -0.181 3.931 4.120 -0.014 0.000 0.260 99 V C 2.147 178.340 176.094 0.166 0.000 1.098 99 V CA 1.968 64.362 62.300 0.157 0.000 1.121 99 V CB -0.103 31.958 31.823 0.396 0.000 0.714 99 V HN 0.377 nan 8.190 nan 0.000 0.487 100 S N -0.728 115.065 115.700 0.155 0.000 2.524 100 S HA -0.042 4.420 4.470 -0.014 0.000 0.216 100 S C 1.444 176.100 174.600 0.093 0.000 0.987 100 S CA 0.611 58.897 58.200 0.144 0.000 0.909 100 S CB -0.113 63.189 63.200 0.170 0.000 0.781 100 S HN 0.650 nan 8.310 nan 0.000 0.521 101 D N 1.171 121.616 120.400 0.074 0.000 2.311 101 D HA -0.009 4.622 4.640 -0.014 0.000 0.212 101 D C 1.547 177.872 176.300 0.041 0.000 0.972 101 D CA 1.495 55.543 54.000 0.081 0.000 0.887 101 D CB -0.141 40.732 40.800 0.121 0.000 0.915 101 D HN 0.514 nan 8.370 nan 0.000 0.497 102 G N -0.712 108.110 108.800 0.037 0.000 2.545 102 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.195 102 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.195 102 G C 0.956 175.873 174.900 0.028 0.000 1.009 102 G CA 0.131 45.248 45.100 0.028 0.000 0.703 102 G HN 0.329 nan 8.290 nan 0.000 0.479 103 N N 1.289 119.996 118.700 0.013 0.000 2.236 103 N HA 0.328 5.060 4.740 -0.014 0.000 0.196 103 N C 1.545 177.076 175.510 0.036 0.000 1.114 103 N CA 1.359 54.421 53.050 0.020 0.000 0.859 103 N CB 0.613 39.093 38.487 -0.012 0.000 0.982 103 N HN 1.088 nan 8.380 nan 0.000 0.493 104 G N 1.715 110.539 108.800 0.039 0.000 2.564 104 G HA2 -0.338 3.614 3.960 -0.014 0.000 0.273 104 G HA3 -0.338 3.614 3.960 -0.014 0.000 0.273 104 G C 0.617 175.402 174.900 -0.192 0.000 1.242 104 G CA 0.175 45.295 45.100 0.033 0.000 0.951 104 G HN 0.249 nan 8.290 nan 0.000 0.564 105 M N 1.487 120.714 119.600 -0.622 0.000 2.686 105 M HA 0.017 4.488 4.480 -0.014 0.000 0.246 105 M C 1.983 178.165 176.300 -0.196 0.000 1.096 105 M CA 0.547 55.365 55.300 -0.803 0.000 1.076 105 M CB -0.390 30.825 32.600 -2.308 0.000 1.504 105 M HN 0.471 nan 8.290 nan 0.000 0.524 106 N N 0.895 119.622 118.700 0.045 0.000 2.520 106 N HA -0.057 4.675 4.740 -0.014 0.000 0.185 106 N C 1.577 177.159 175.510 0.119 0.000 1.068 106 N CA 0.939 54.152 53.050 0.271 0.000 0.911 106 N CB 0.015 38.631 38.487 0.216 0.000 0.961 106 N HN 0.348 nan 8.380 nan 0.000 0.446 107 A N 0.049 122.839 122.820 -0.050 0.000 2.067 107 A HA -0.093 4.219 4.320 -0.014 0.000 0.219 107 A C 0.629 178.037 177.584 -0.293 0.000 1.158 107 A CA 0.464 52.348 52.037 -0.255 0.000 0.661 107 A CB -0.168 18.500 19.000 -0.552 0.000 0.801 107 A HN 0.273 nan 8.150 nan 0.000 0.452 108 W N -0.087 121.220 121.300 0.012 0.000 2.283 108 W HA 0.346 4.998 4.660 -0.013 0.000 0.317 108 W C 1.092 177.688 176.519 0.130 0.000 1.042 108 W CA -0.825 56.555 57.345 0.058 0.000 1.348 108 W CB 1.140 30.611 29.460 0.019 0.000 1.216 108 W HN 0.040 nan 8.180 nan 0.000 0.404 109 V N 4.948 125.007 119.914 0.241 0.000 2.392 109 V HA -0.321 3.791 4.120 -0.014 0.000 0.249 109 V C 2.007 178.199 176.094 0.162 0.000 1.059 109 V CA 3.045 65.447 62.300 0.170 0.000 1.051 109 V CB -0.331 31.555 31.823 0.106 0.000 0.658 109 V HN 0.596 nan 8.190 nan 0.000 0.455 110 A N -1.313 121.627 122.820 0.200 0.000 1.930 110 A HA -0.243 4.069 4.320 -0.014 0.000 0.217 110 A C 1.922 179.590 177.584 0.141 0.000 1.175 110 A CA 1.788 53.909 52.037 0.139 0.000 0.627 110 A CB -0.992 18.119 19.000 0.186 0.000 0.815 110 A HN 0.873 nan 8.150 nan 0.000 0.443 111 W N 0.566 121.907 121.300 0.069 0.000 2.379 111 W HA -0.134 4.517 4.660 -0.015 0.000 0.307 111 W C 2.384 178.908 176.519 0.008 0.000 1.200 111 W CA 1.888 59.237 57.345 0.006 0.000 1.297 111 W CB -0.240 29.187 29.460 -0.055 0.000 1.140 111 W HN 0.258 nan 8.180 nan 0.000 0.507 112 R N 0.193 120.760 120.500 0.111 0.000 2.091 112 R HA -0.198 4.134 4.340 -0.014 0.000 0.238 112 R C 1.679 177.843 176.300 -0.226 0.000 1.136 112 R CA 1.934 57.968 56.100 -0.110 0.000 0.959 112 R CB -0.608 29.766 30.300 0.122 0.000 0.856 112 R HN 0.208 nan 8.270 nan 0.000 0.437 113 N N -0.111 118.508 118.700 -0.135 0.000 2.424 113 N HA -0.024 4.707 4.740 -0.014 0.000 0.178 113 N C 0.850 176.227 175.510 -0.221 0.000 1.060 113 N CA 0.800 53.758 53.050 -0.154 0.000 0.901 113 N CB 0.327 38.753 38.487 -0.101 0.000 0.979 113 N HN 0.294 nan 8.380 nan 0.000 0.451 114 R N -1.681 118.656 120.500 -0.271 0.000 2.544 114 R HA 0.327 4.658 4.340 -0.014 0.000 0.303 114 R C 0.824 177.001 176.300 -0.205 0.000 0.939 114 R CA 0.004 55.905 56.100 -0.332 0.000 1.102 114 R CB 0.491 30.377 30.300 -0.691 0.000 1.440 114 R HN 0.103 nan 8.270 nan 0.000 0.532 115 c N 0.482 118.902 118.600 -0.299 0.000 2.553 115 c HA 0.186 4.747 4.570 -0.014 0.000 0.447 115 c C 0.974 174.771 174.090 -0.487 0.000 1.351 115 c CA -0.445 55.720 56.329 -0.274 0.000 2.354 115 c CB 0.120 42.470 42.510 -0.267 0.000 2.905 115 c HN 0.256 nan 8.230 nan 0.000 0.554 116 K N 1.503 121.292 120.400 -1.018 0.000 2.440 116 K HA 0.270 4.582 4.320 -0.014 0.000 0.275 116 K C 1.042 177.421 176.600 -0.368 0.000 1.082 116 K CA 1.280 57.003 56.287 -0.940 0.000 1.135 116 K CB -0.388 31.431 32.500 -1.135 0.000 0.864 116 K HN 0.697 nan 8.250 nan 0.000 0.479 117 G N 2.709 111.401 108.800 -0.180 0.000 2.147 117 G HA2 -0.274 3.677 3.960 -0.014 0.000 0.244 117 G HA3 -0.274 3.677 3.960 -0.014 0.000 0.244 117 G C 0.063 174.938 174.900 -0.043 0.000 1.005 117 G CA 0.559 45.612 45.100 -0.078 0.000 0.713 117 G HN 0.832 nan 8.290 nan 0.000 0.515 118 T N -2.852 111.690 114.554 -0.020 0.000 2.938 118 T HA 0.578 4.919 4.350 -0.014 0.000 0.285 118 T C -0.262 174.481 174.700 0.073 0.000 1.028 118 T CA 0.039 62.157 62.100 0.029 0.000 1.005 118 T CB 2.197 71.105 68.868 0.068 0.000 1.157 118 T HN 0.142 nan 8.240 nan 0.000 0.550 119 D N 1.178 121.623 120.400 0.075 0.000 2.470 119 D HA 0.151 4.782 4.640 -0.014 0.000 0.226 119 D C 1.461 177.848 176.300 0.145 0.000 1.196 119 D CA -0.531 53.516 54.000 0.078 0.000 0.979 119 D CB -0.012 40.808 40.800 0.033 0.000 1.059 119 D HN 0.523 nan 8.370 nan 0.000 0.515 120 V N 1.393 121.435 119.914 0.212 0.000 3.217 120 V HA -0.122 3.989 4.120 -0.014 0.000 0.264 120 V C 1.704 177.994 176.094 0.327 0.000 1.135 120 V CA 0.821 63.349 62.300 0.379 0.000 1.142 120 V CB -0.596 31.427 31.823 0.334 0.000 0.754 120 V HN 0.237 nan 8.190 nan 0.000 0.484 121 Q N 1.919 121.828 119.800 0.181 0.000 2.170 121 Q HA 0.045 4.377 4.340 -0.014 0.000 0.203 121 Q C 2.399 178.455 176.000 0.094 0.000 0.976 121 Q CA 2.091 57.974 55.803 0.133 0.000 0.858 121 Q CB -0.936 27.851 28.738 0.082 0.000 0.907 121 Q HN 0.751 nan 8.270 nan 0.000 0.433 122 A N -0.560 122.271 122.820 0.017 0.000 2.032 122 A HA -0.191 4.120 4.320 -0.014 0.000 0.221 122 A C 1.498 178.976 177.584 -0.176 0.000 1.165 122 A CA 1.203 53.165 52.037 -0.125 0.000 0.645 122 A CB -0.990 17.860 19.000 -0.249 0.000 0.807 122 A HN 0.582 nan 8.150 nan 0.000 0.453 123 W N -0.199 121.135 121.300 0.057 0.000 2.465 123 W HA 0.039 4.689 4.660 -0.016 0.000 0.268 123 W C 1.551 178.096 176.519 0.044 0.000 1.242 123 W CA 0.919 58.301 57.345 0.061 0.000 1.248 123 W CB -0.111 29.394 29.460 0.076 0.000 1.118 123 W HN 0.520 nan 8.180 nan 0.000 0.587 124 I N -2.414 118.286 120.570 0.216 0.000 4.025 124 I HA 0.310 4.471 4.170 -0.014 0.000 0.336 124 I C 0.790 176.951 176.117 0.073 0.000 1.390 124 I CA -0.627 60.753 61.300 0.134 0.000 1.099 124 I CB -0.491 37.581 38.000 0.120 0.000 1.049 124 I HN -0.318 nan 8.210 nan 0.000 0.394 125 R N 1.889 122.418 120.500 0.049 0.000 2.522 125 R HA 0.395 4.726 4.340 -0.014 0.000 0.284 125 R C 1.366 177.673 176.300 0.012 0.000 1.032 125 R CA 1.376 57.485 56.100 0.016 0.000 1.049 125 R CB 0.144 30.434 30.300 -0.017 0.000 0.956 125 R HN 0.606 nan 8.270 nan 0.000 0.422 126 G N 2.532 111.339 108.800 0.011 0.000 2.199 126 G HA2 -0.295 3.657 3.960 -0.014 0.000 0.254 126 G HA3 -0.295 3.657 3.960 -0.014 0.000 0.254 126 G C -0.052 174.856 174.900 0.014 0.000 0.982 126 G CA 0.107 45.212 45.100 0.009 0.000 0.632 126 G HN 0.666 nan 8.290 nan 0.000 0.529 127 c N 1.311 119.923 118.600 0.020 0.000 2.388 127 c HA 0.676 5.238 4.570 -0.014 0.000 0.362 127 c C 1.069 175.168 174.090 0.014 0.000 1.266 127 c CA -0.911 55.429 56.329 0.018 0.000 2.028 127 c CB 1.043 43.566 42.510 0.022 0.000 2.440 127 c HN 0.541 nan 8.230 nan 0.000 0.547 128 R N 3.157 123.663 120.500 0.010 0.000 2.210 128 R HA 0.527 4.859 4.340 -0.014 0.000 0.338 128 R C -0.907 175.397 176.300 0.006 0.000 1.062 128 R CA -0.098 56.007 56.100 0.008 0.000 0.902 128 R CB 0.102 30.406 30.300 0.006 0.000 1.050 128 R HN 0.759 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.065 42.059 0.010 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502