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 1j1o_1_Y 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.411 32.500 -0.148 0.000 1.064 2 V N 4.932 124.840 119.914 -0.010 0.000 2.334 2 V HA 0.427 4.547 4.120 0.000 0.000 0.281 2 V C -0.352 175.768 176.094 0.045 0.000 1.016 2 V CA -0.620 61.736 62.300 0.093 0.000 0.832 2 V CB 0.403 32.278 31.823 0.088 0.000 0.999 2 V HN 0.565 nan 8.190 nan 0.000 0.439 3 F N 2.581 122.544 119.950 0.022 0.000 2.450 3 F HA 0.545 5.072 4.527 0.000 0.000 0.339 3 F C 1.341 177.036 175.800 -0.176 0.000 1.146 3 F CA 0.616 58.559 58.000 -0.094 0.000 1.267 3 F CB 0.803 39.694 39.000 -0.181 0.000 1.178 3 F HN 0.544 nan 8.300 nan 0.000 0.585 4 G N 1.750 110.549 108.800 -0.001 0.000 2.476 4 G HA2 0.226 4.186 3.960 0.000 0.000 0.286 4 G HA3 0.226 4.186 3.960 0.000 0.000 0.286 4 G C 0.751 175.473 174.900 -0.297 0.000 1.177 4 G CA -0.607 44.447 45.100 -0.077 0.000 0.870 4 G HN 0.775 nan 8.290 nan 0.000 0.528 5 R N 0.002 120.316 120.500 -0.311 0.000 2.080 5 R HA -0.139 4.201 4.340 0.000 0.000 0.236 5 R C 2.320 178.511 176.300 -0.182 0.000 1.137 5 R CA 2.225 58.098 56.100 -0.379 0.000 0.943 5 R CB -0.665 29.677 30.300 0.070 0.000 0.846 5 R HN 0.534 nan 8.270 nan 0.000 0.431 6 c N 0.606 119.169 118.600 -0.062 0.000 2.435 6 c HA -0.025 4.545 4.570 0.000 0.000 0.279 6 c C 2.541 176.623 174.090 -0.013 0.000 1.321 6 c CA 0.769 57.087 56.329 -0.017 0.000 1.752 6 c CB -0.773 41.739 42.510 0.003 0.000 1.959 6 c HN 0.660 nan 8.230 nan 0.000 0.500 7 E N 0.593 120.791 120.200 -0.003 0.000 2.077 7 E HA -0.240 4.110 4.350 0.000 0.000 0.193 7 E C 2.032 178.706 176.600 0.123 0.000 0.989 7 E CA 1.119 57.571 56.400 0.086 0.000 0.800 7 E CB -0.169 29.605 29.700 0.122 0.000 0.746 7 E HN 0.503 nan 8.360 nan 0.000 0.452 8 L N 0.717 121.928 121.223 -0.020 0.000 2.109 8 L HA -0.001 4.339 4.340 0.000 0.000 0.207 8 L C 2.258 179.015 176.870 -0.189 0.000 1.086 8 L CA 1.926 56.583 54.840 -0.304 0.000 0.760 8 L CB -0.641 41.084 42.059 -0.557 0.000 0.910 8 L HN 0.187 nan 8.230 nan 0.000 0.437 9 A N -0.358 122.403 122.820 -0.098 0.000 1.883 9 A HA -0.173 4.147 4.320 0.000 0.000 0.217 9 A C 2.453 180.033 177.584 -0.007 0.000 1.186 9 A CA 2.017 54.043 52.037 -0.019 0.000 0.624 9 A CB -1.206 17.813 19.000 0.031 0.000 0.822 9 A HN 0.546 nan 8.150 nan 0.000 0.444 10 A N -0.351 122.472 122.820 0.005 0.000 1.898 10 A HA 0.194 4.515 4.320 0.000 0.000 0.216 10 A C 2.511 180.111 177.584 0.028 0.000 1.181 10 A CA 2.062 54.111 52.037 0.021 0.000 0.620 10 A CB -1.004 18.015 19.000 0.032 0.000 0.819 10 A HN 1.065 nan 8.150 nan 0.000 0.442 11 A N -0.451 122.388 122.820 0.031 0.000 1.877 11 A HA -0.122 4.198 4.320 0.000 0.000 0.216 11 A C 2.254 179.875 177.584 0.061 0.000 1.186 11 A CA 1.821 53.903 52.037 0.075 0.000 0.620 11 A CB -0.548 18.478 19.000 0.043 0.000 0.822 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.966 118.587 119.600 -0.078 0.000 2.229 12 M HA -0.122 4.358 4.480 0.000 0.000 0.264 12 M C 2.221 178.487 176.300 -0.057 0.000 1.063 12 M CA 1.798 57.027 55.300 -0.118 0.000 1.114 12 M CB -0.246 32.253 32.600 -0.167 0.000 1.387 12 M HN 0.476 nan 8.290 nan 0.000 0.420 13 K N 0.634 121.024 120.400 -0.016 0.000 2.097 13 K HA -0.171 4.149 4.320 0.000 0.000 0.205 13 K C 2.111 178.701 176.600 -0.016 0.000 1.050 13 K CA 1.251 57.535 56.287 -0.005 0.000 0.938 13 K CB -0.008 32.501 32.500 0.015 0.000 0.718 13 K HN 0.152 nan 8.250 nan 0.000 0.442 14 R N -0.386 120.108 120.500 -0.009 0.000 2.115 14 R HA -0.097 4.244 4.340 0.000 0.000 0.230 14 R C 1.205 177.410 176.300 -0.158 0.000 1.111 14 R CA 1.265 57.325 56.100 -0.065 0.000 0.976 14 R CB -0.040 30.230 30.300 -0.050 0.000 0.870 14 R HN 0.364 nan 8.270 nan 0.000 0.445 15 H N -0.875 118.125 119.070 -0.117 0.000 2.555 15 H HA 0.123 4.679 4.556 0.000 0.000 0.283 15 H C 0.479 175.687 175.328 -0.200 0.000 1.037 15 H CA 0.659 56.611 56.048 -0.159 0.000 1.169 15 H CB 0.556 30.196 29.762 -0.203 0.000 1.375 15 H HN 0.558 nan 8.280 nan 0.000 0.582 16 G N 1.428 110.180 108.800 -0.081 0.000 2.221 16 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 16 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 16 G C 0.651 175.482 174.900 -0.116 0.000 1.041 16 G CA 0.155 45.210 45.100 -0.075 0.000 0.807 16 G HN 0.456 nan 8.290 nan 0.000 0.502 17 L N -0.530 120.587 121.223 -0.178 0.000 2.818 17 L HA 0.255 4.596 4.340 0.000 0.000 0.243 17 L C 1.917 178.805 176.870 0.030 0.000 1.185 17 L CA 0.343 55.019 54.840 -0.273 0.000 0.988 17 L CB 0.497 42.106 42.059 -0.750 0.000 1.292 17 L HN 0.226 nan 8.230 nan 0.000 0.519 18 D N 1.331 121.775 120.400 0.072 0.000 2.178 18 D HA -0.202 4.438 4.640 0.000 0.000 0.201 18 D C 1.050 177.458 176.300 0.180 0.000 0.980 18 D CA 1.250 55.325 54.000 0.125 0.000 0.842 18 D CB 0.300 41.147 40.800 0.080 0.000 0.948 18 D HN 0.260 nan 8.370 nan 0.000 0.472 19 N N -1.131 117.686 118.700 0.195 0.000 2.581 19 N HA -0.019 4.721 4.740 0.000 0.000 0.274 19 N C -1.766 173.875 175.510 0.219 0.000 1.629 19 N CA -0.486 52.681 53.050 0.195 0.000 0.884 19 N CB -0.678 37.876 38.487 0.111 0.000 1.423 19 N HN -0.007 nan 8.380 nan 0.000 0.507 20 Y N 2.045 122.456 120.300 0.184 0.000 2.436 20 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 20 Y C 0.535 176.588 175.900 0.255 0.000 1.049 20 Y CA 0.110 58.305 58.100 0.158 0.000 1.294 20 Y CB 0.493 38.993 38.460 0.066 0.000 1.179 20 Y HN 0.156 nan 8.280 nan 0.000 0.520 21 R N 4.403 124.711 120.500 -0.319 0.000 3.301 21 R HA -0.215 4.125 4.340 0.000 0.000 0.249 21 R C 1.008 177.312 176.300 0.007 0.000 0.964 21 R CA 0.951 56.946 56.100 -0.175 0.000 0.653 21 R CB -2.234 27.953 30.300 -0.188 0.000 1.043 21 R HN 1.377 nan 8.270 nan 0.000 0.454 22 G N -1.785 107.000 108.800 -0.024 0.000 2.179 22 G HA2 -0.376 3.585 3.960 0.000 0.000 0.260 22 G HA3 -0.376 3.585 3.960 0.000 0.000 0.260 22 G C -0.292 174.483 174.900 -0.208 0.000 0.977 22 G CA 0.505 45.528 45.100 -0.128 0.000 0.641 22 G HN 0.414 nan 8.290 nan 0.000 0.533 23 Y N 2.131 122.506 120.300 0.125 0.000 2.342 23 Y HA 0.546 5.096 4.550 0.001 0.000 0.338 23 Y C 1.103 177.120 175.900 0.195 0.000 0.965 23 Y CA -0.361 57.805 58.100 0.110 0.000 1.159 23 Y CB 1.447 39.923 38.460 0.027 0.000 1.157 23 Y HN 0.358 nan 8.280 nan 0.000 0.486 24 S N 2.466 118.317 115.700 0.252 0.000 2.584 24 S HA 0.018 4.489 4.470 0.000 0.000 0.270 24 S C 1.162 175.940 174.600 0.296 0.000 1.346 24 S CA -0.757 57.582 58.200 0.231 0.000 1.018 24 S CB 0.855 64.152 63.200 0.162 0.000 0.899 24 S HN 0.768 nan 8.310 nan 0.000 0.542 25 L N 2.766 124.159 121.223 0.283 0.000 2.043 25 L HA 0.015 4.355 4.340 0.000 0.000 0.212 25 L C 2.426 179.460 176.870 0.275 0.000 1.075 25 L CA 2.499 57.527 54.840 0.313 0.000 0.752 25 L CB -1.524 40.653 42.059 0.196 0.000 0.891 25 L HN 0.999 nan 8.230 nan 0.000 0.432 26 G N -0.851 108.086 108.800 0.229 0.000 2.475 26 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 26 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 26 G C 1.497 176.505 174.900 0.181 0.000 1.125 26 G CA 0.895 46.148 45.100 0.254 0.000 0.755 26 G HN 0.499 nan 8.290 nan 0.000 0.565 27 N N 0.308 119.071 118.700 0.104 0.000 2.069 27 N HA -0.129 4.611 4.740 0.000 0.000 0.191 27 N C 1.990 177.321 175.510 -0.298 0.000 1.031 27 N CA 1.395 54.425 53.050 -0.033 0.000 0.852 27 N CB -0.328 38.026 38.487 -0.221 0.000 1.018 27 N HN 0.623 nan 8.380 nan 0.000 0.423 28 W N 1.066 122.295 121.300 -0.117 0.000 2.381 28 W HA -0.019 4.641 4.660 0.000 0.000 0.301 28 W C 2.371 178.769 176.519 -0.202 0.000 1.205 28 W CA 0.019 57.205 57.345 -0.265 0.000 1.285 28 W CB -0.743 28.561 29.460 -0.260 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.352 119.624 119.914 0.104 0.000 2.358 29 V HA -0.328 3.792 4.120 0.000 0.000 0.246 29 V C 2.195 178.215 176.094 -0.123 0.000 1.047 29 V CA 1.743 64.096 62.300 0.088 0.000 1.035 29 V CB -1.214 30.727 31.823 0.196 0.000 0.658 29 V HN 0.427 nan 8.190 nan 0.000 0.452 30 c N 0.424 118.803 118.600 -0.368 0.000 2.432 30 c HA -0.115 4.456 4.570 0.000 0.000 0.277 30 c C 3.108 176.976 174.090 -0.371 0.000 1.249 30 c CA 0.910 56.729 56.329 -0.850 0.000 1.725 30 c CB -1.218 40.919 42.510 -0.622 0.000 2.028 30 c HN 0.586 nan 8.230 nan 0.000 0.477 31 A N 0.469 123.197 122.820 -0.153 0.000 1.883 31 A HA 0.031 4.351 4.320 0.000 0.000 0.217 31 A C 2.497 179.973 177.584 -0.181 0.000 1.186 31 A CA 2.484 54.454 52.037 -0.110 0.000 0.624 31 A CB -1.274 17.498 19.000 -0.381 0.000 0.822 31 A HN 0.880 nan 8.150 nan 0.000 0.444 32 A N -0.127 122.578 122.820 -0.192 0.000 1.902 32 A HA -0.179 4.142 4.320 0.000 0.000 0.217 32 A C 2.064 179.429 177.584 -0.366 0.000 1.181 32 A CA 2.496 54.451 52.037 -0.137 0.000 0.623 32 A CB -0.449 18.585 19.000 0.057 0.000 0.818 32 A HN 0.502 nan 8.150 nan 0.000 0.443 33 K N -0.478 119.480 120.400 -0.735 0.000 2.009 33 K HA -0.127 4.193 4.320 0.000 0.000 0.210 33 K C 1.287 177.282 176.600 -1.008 0.000 1.049 33 K CA 2.048 57.469 56.287 -1.443 0.000 0.929 33 K CB -0.679 30.784 32.500 -1.728 0.000 0.714 33 K HN 0.385 nan 8.250 nan 0.000 0.440 34 F N 0.931 120.633 119.950 -0.413 0.000 2.615 34 F HA 0.139 4.666 4.527 0.000 0.000 0.297 34 F C 2.081 177.801 175.800 -0.134 0.000 1.124 34 F CA 0.495 58.356 58.000 -0.233 0.000 1.451 34 F CB 0.066 38.953 39.000 -0.187 0.000 1.103 34 F HN 0.073 nan 8.300 nan 0.000 0.569 35 E N -0.288 119.912 120.200 -0.000 0.000 2.086 35 E HA -0.046 4.304 4.350 0.000 0.000 0.190 35 E C 1.883 178.488 176.600 0.008 0.000 0.975 35 E CA 1.573 58.005 56.400 0.052 0.000 0.813 35 E CB -0.226 29.527 29.700 0.088 0.000 0.768 35 E HN 0.386 nan 8.360 nan 0.000 0.457 36 S N -0.702 114.960 115.700 -0.063 0.000 2.817 36 S HA 0.102 4.572 4.470 0.000 0.000 0.262 36 S C 0.386 174.928 174.600 -0.096 0.000 1.051 36 S CA 0.154 58.330 58.200 -0.040 0.000 1.185 36 S CB 0.177 63.387 63.200 0.016 0.000 1.152 36 S HN 0.085 nan 8.310 nan 0.000 0.653 37 N N 1.179 119.719 118.700 -0.267 0.000 2.735 37 N HA -0.223 4.517 4.740 0.000 0.000 0.248 37 N C -0.388 175.000 175.510 -0.204 0.000 1.083 37 N CA 0.886 53.702 53.050 -0.391 0.000 0.703 37 N CB -2.406 35.967 38.487 -0.191 0.000 1.005 37 N HN 0.571 nan 8.380 nan 0.000 0.550 38 F N -4.002 115.921 119.950 -0.045 0.000 2.953 38 F HA -0.280 4.247 4.527 0.000 0.000 0.292 38 F C 0.803 176.665 175.800 0.103 0.000 0.747 38 F CA 0.823 58.837 58.000 0.023 0.000 1.222 38 F CB -2.145 36.895 39.000 0.066 0.000 1.457 38 F HN 0.476 nan 8.300 nan 0.000 0.383 39 N N 0.947 119.769 118.700 0.203 0.000 2.439 39 N HA 0.301 5.041 4.740 0.000 0.000 0.249 39 N C 1.141 176.740 175.510 0.150 0.000 1.003 39 N CA 0.589 53.737 53.050 0.163 0.000 0.942 39 N CB 1.118 39.661 38.487 0.094 0.000 1.115 39 N HN 0.207 nan 8.380 nan 0.000 0.505 40 T N 0.578 115.242 114.554 0.183 0.000 2.962 40 T HA -0.101 4.250 4.350 0.000 0.000 0.270 40 T C 0.843 175.614 174.700 0.118 0.000 1.088 40 T CA 1.038 63.233 62.100 0.158 0.000 1.127 40 T CB -0.005 68.978 68.868 0.192 0.000 0.883 40 T HN 0.427 nan 8.240 nan 0.000 0.493 41 Q N 0.831 120.691 119.800 0.100 0.000 2.319 41 Q HA 0.492 4.833 4.340 0.000 0.000 0.202 41 Q C 0.882 176.926 176.000 0.074 0.000 0.896 41 Q CA 0.098 55.953 55.803 0.087 0.000 0.942 41 Q CB 0.002 28.780 28.738 0.066 0.000 1.083 41 Q HN 0.728 nan 8.270 nan 0.000 0.510 42 A N 2.031 124.892 122.820 0.068 0.000 2.540 42 A HA 0.331 4.651 4.320 0.000 0.000 0.239 42 A C 0.464 178.056 177.584 0.013 0.000 1.061 42 A CA 0.444 52.504 52.037 0.039 0.000 0.758 42 A CB 0.022 19.045 19.000 0.039 0.000 0.991 42 A HN 0.261 nan 8.150 nan 0.000 0.502 43 T N -0.337 114.193 114.554 -0.040 0.000 2.916 43 T HA 0.616 4.966 4.350 0.000 0.000 0.305 43 T C -0.961 173.662 174.700 -0.128 0.000 1.119 43 T CA -0.866 61.142 62.100 -0.153 0.000 1.008 43 T CB 1.587 70.329 68.868 -0.211 0.000 1.129 43 T HN 0.700 nan 8.240 nan 0.000 0.480 44 N N 0.756 119.356 118.700 -0.168 0.000 2.571 44 N HA 0.269 5.009 4.740 0.000 0.000 0.286 44 N C -0.815 174.633 175.510 -0.103 0.000 1.138 44 N CA -0.588 52.406 53.050 -0.093 0.000 0.859 44 N CB 1.715 40.179 38.487 -0.039 0.000 1.414 44 N HN 0.777 nan 8.380 nan 0.000 0.529 45 R N 3.012 123.461 120.500 -0.084 0.000 2.401 45 R HA 0.221 4.562 4.340 0.000 0.000 0.299 45 R C -0.541 175.746 176.300 -0.021 0.000 1.064 45 R CA -0.086 55.979 56.100 -0.057 0.000 1.000 45 R CB 0.209 30.486 30.300 -0.039 0.000 0.973 45 R HN 0.577 nan 8.270 nan 0.000 0.438 46 N N 1.771 120.470 118.700 -0.003 0.000 2.478 46 N HA 0.117 4.858 4.740 0.000 0.000 0.275 46 N C 0.553 176.073 175.510 0.016 0.000 1.221 46 N CA -0.467 52.593 53.050 0.016 0.000 0.979 46 N CB 1.261 39.771 38.487 0.039 0.000 1.202 46 N HN 0.502 nan 8.380 nan 0.000 0.564 47 T N 0.271 114.837 114.554 0.020 0.000 2.708 47 T HA -0.158 4.192 4.350 0.000 0.000 0.266 47 T C 0.859 175.568 174.700 0.014 0.000 1.037 47 T CA 1.467 63.576 62.100 0.016 0.000 1.146 47 T CB -0.411 68.467 68.868 0.018 0.000 0.865 47 T HN 0.650 nan 8.240 nan 0.000 0.435 48 D N 0.866 121.278 120.400 0.020 0.000 2.390 48 D HA 0.133 4.773 4.640 0.000 0.000 0.235 48 D C 1.465 177.767 176.300 0.003 0.000 1.040 48 D CA 0.787 54.794 54.000 0.011 0.000 0.923 48 D CB -0.949 39.861 40.800 0.017 0.000 0.886 48 D HN 0.527 nan 8.370 nan 0.000 0.532 49 G N -0.200 108.606 108.800 0.009 0.000 2.199 49 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 49 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 49 G C 0.450 175.364 174.900 0.023 0.000 0.982 49 G CA 0.524 45.630 45.100 0.010 0.000 0.632 49 G HN 0.875 nan 8.290 nan 0.000 0.529 50 S N -0.505 115.215 115.700 0.032 0.000 2.645 50 S HA 0.778 5.248 4.470 0.000 0.000 0.266 50 S C -0.037 174.602 174.600 0.063 0.000 1.258 50 S CA 0.675 58.913 58.200 0.065 0.000 0.990 50 S CB 2.156 65.403 63.200 0.078 0.000 0.967 50 S HN 0.713 nan 8.310 nan 0.000 0.556 51 T N 1.321 115.936 114.554 0.102 0.000 2.893 51 T HA 0.467 4.817 4.350 0.000 0.000 0.293 51 T C -1.696 172.988 174.700 -0.026 0.000 1.027 51 T CA -0.659 61.407 62.100 -0.057 0.000 0.988 51 T CB 1.482 70.185 68.868 -0.276 0.000 1.043 51 T HN 0.623 nan 8.240 nan 0.000 0.461 52 D N 1.534 121.865 120.400 -0.115 0.000 2.232 52 D HA 0.449 5.090 4.640 0.000 0.000 0.242 52 D C -0.956 175.282 176.300 -0.103 0.000 1.093 52 D CA 0.102 54.120 54.000 0.029 0.000 0.845 52 D CB 0.682 41.516 40.800 0.056 0.000 1.124 52 D HN 0.366 nan 8.370 nan 0.000 0.467 53 Y N 0.664 121.028 120.300 0.107 0.000 2.429 53 Y HA 0.553 5.104 4.550 0.000 0.000 0.342 53 Y C 1.146 177.099 175.900 0.089 0.000 1.004 53 Y CA -0.488 57.666 58.100 0.089 0.000 1.075 53 Y CB 2.063 40.573 38.460 0.083 0.000 1.214 53 Y HN 0.609 nan 8.280 nan 0.000 0.455 54 G N 1.759 110.695 108.800 0.227 0.000 2.725 54 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 54 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 54 G C 0.572 175.540 174.900 0.113 0.000 1.357 54 G CA -0.126 45.068 45.100 0.156 0.000 0.866 54 G HN 0.891 nan 8.290 nan 0.000 0.548 55 I N -0.391 120.229 120.570 0.084 0.000 2.423 55 I HA 0.008 4.178 4.170 0.000 0.000 0.254 55 I C 1.884 178.018 176.117 0.029 0.000 1.151 55 I CA 1.505 62.837 61.300 0.053 0.000 1.421 55 I CB -0.135 37.871 38.000 0.010 0.000 1.079 55 I HN 0.373 nan 8.210 nan 0.000 0.431 56 L N 0.553 121.813 121.223 0.061 0.000 2.910 56 L HA 0.198 4.538 4.340 0.000 0.000 0.252 56 L C 0.006 177.067 176.870 0.318 0.000 1.195 56 L CA -0.227 54.675 54.840 0.102 0.000 1.003 56 L CB 0.207 42.293 42.059 0.044 0.000 1.328 56 L HN 0.170 nan 8.230 nan 0.000 0.540 57 Q N 1.263 121.198 119.800 0.223 0.000 2.437 57 Q HA -0.189 4.152 4.340 0.000 0.000 0.354 57 Q C -0.170 175.984 176.000 0.257 0.000 1.402 57 Q CA 1.042 56.978 55.803 0.222 0.000 1.020 57 Q CB -1.575 27.278 28.738 0.192 0.000 1.220 57 Q HN 0.511 nan 8.270 nan 0.000 0.368 58 I N 1.094 121.827 120.570 0.271 0.000 2.471 58 I HA 0.021 4.191 4.170 0.000 0.000 0.286 58 I C 1.088 177.414 176.117 0.348 0.000 1.079 58 I CA -0.236 61.212 61.300 0.245 0.000 1.398 58 I CB 0.541 38.665 38.000 0.207 0.000 1.403 58 I HN 0.160 nan 8.210 nan 0.000 0.530 59 N N 3.322 122.263 118.700 0.401 0.000 2.520 59 N HA 0.004 4.744 4.740 0.000 0.000 0.273 59 N C 1.066 176.817 175.510 0.402 0.000 1.155 59 N CA 0.018 53.314 53.050 0.410 0.000 0.967 59 N CB 0.944 39.680 38.487 0.415 0.000 1.092 59 N HN 0.598 nan 8.380 nan 0.000 0.457 60 S N 2.866 118.766 115.700 0.333 0.000 2.561 60 S HA -0.063 4.407 4.470 0.000 0.000 0.225 60 S C 1.694 176.342 174.600 0.080 0.000 0.977 60 S CA 0.286 58.621 58.200 0.225 0.000 0.926 60 S CB -0.093 63.284 63.200 0.295 0.000 0.769 60 S HN 0.713 nan 8.310 nan 0.000 0.533 61 R N -0.443 120.090 120.500 0.054 0.000 2.100 61 R HA 0.101 4.441 4.340 0.000 0.000 0.220 61 R C 1.159 177.210 176.300 -0.416 0.000 1.091 61 R CA 1.202 57.186 56.100 -0.193 0.000 0.986 61 R CB -0.070 30.079 30.300 -0.252 0.000 0.888 61 R HN 0.566 nan 8.270 nan 0.000 0.444 62 W N -1.920 119.186 121.300 -0.323 0.000 2.893 62 W HA 0.272 4.932 4.660 0.000 0.000 0.253 62 W C 1.241 177.244 176.519 -0.860 0.000 1.171 62 W CA -0.542 56.370 57.345 -0.722 0.000 1.480 62 W CB -0.328 28.441 29.460 -1.152 0.000 0.963 62 W HN 0.017 nan 8.180 nan 0.000 0.637 63 W N 0.042 121.468 121.300 0.209 0.000 2.630 63 W HA 0.211 4.871 4.660 0.000 0.000 0.275 63 W C 0.906 177.458 176.519 0.055 0.000 1.192 63 W CA 0.418 57.829 57.345 0.110 0.000 1.410 63 W CB -0.660 28.850 29.460 0.083 0.000 1.075 63 W HN -0.324 nan 8.180 nan 0.000 0.581 64 c N 0.025 118.757 118.600 0.221 0.000 2.848 64 c HA 0.688 5.258 4.570 0.000 0.000 0.317 64 c C -0.429 173.664 174.090 0.006 0.000 1.260 64 c CA -1.291 55.088 56.329 0.083 0.000 1.656 64 c CB 0.928 43.452 42.510 0.023 0.000 2.174 64 c HN 0.231 nan 8.230 nan 0.000 0.479 65 N N 0.994 119.672 118.700 -0.036 0.000 2.437 65 N HA 0.404 5.144 4.740 0.000 0.000 0.259 65 N C 0.063 175.522 175.510 -0.084 0.000 0.983 65 N CA -0.130 52.891 53.050 -0.048 0.000 0.937 65 N CB 0.923 39.388 38.487 -0.037 0.000 1.122 65 N HN 0.841 nan 8.380 nan 0.000 0.499 66 D N 2.305 122.666 120.400 -0.066 0.000 2.431 66 D HA 0.177 4.817 4.640 0.000 0.000 0.213 66 D C 1.034 177.331 176.300 -0.006 0.000 1.130 66 D CA 0.043 54.004 54.000 -0.064 0.000 0.834 66 D CB -0.454 40.337 40.800 -0.015 0.000 0.985 66 D HN 0.671 nan 8.370 nan 0.000 0.504 67 G N 1.337 110.130 108.800 -0.012 0.000 2.187 67 G HA2 -0.380 3.580 3.960 0.000 0.000 0.261 67 G HA3 -0.380 3.580 3.960 0.000 0.000 0.261 67 G C 0.861 175.765 174.900 0.005 0.000 1.000 67 G CA 0.504 45.599 45.100 -0.007 0.000 0.718 67 G HN 0.493 nan 8.290 nan 0.000 0.519 68 R N -0.853 119.659 120.500 0.020 0.000 2.549 68 R HA 0.185 4.525 4.340 0.000 0.000 0.399 68 R C -0.268 176.043 176.300 0.019 0.000 0.964 68 R CA 0.175 56.289 56.100 0.024 0.000 1.173 68 R CB 0.873 31.201 30.300 0.046 0.000 1.535 68 R HN 0.265 nan 8.270 nan 0.000 0.551 69 T N 1.898 116.456 114.554 0.007 0.000 2.779 69 T HA 0.257 4.607 4.350 0.000 0.000 0.280 69 T C -1.968 172.701 174.700 -0.050 0.000 0.987 69 T CA -1.451 60.642 62.100 -0.012 0.000 0.966 69 T CB 2.343 71.211 68.868 -0.000 0.000 0.933 69 T HN -0.175 nan 8.240 nan 0.000 0.442 70 P HA -0.138 nan 4.420 nan 0.000 0.224 70 P C 1.252 178.484 177.300 -0.113 0.000 0.880 70 P CA 0.880 63.934 63.100 -0.077 0.000 1.070 70 P CB -0.124 31.531 31.700 -0.075 0.000 0.652 71 G N -0.400 108.304 108.800 -0.159 0.000 3.392 71 G HA2 0.142 4.102 3.960 0.000 0.000 0.247 71 G HA3 0.142 4.102 3.960 0.000 0.000 0.247 71 G C 0.219 174.950 174.900 -0.281 0.000 1.161 71 G CA -0.053 44.919 45.100 -0.213 0.000 1.739 71 G HN 0.370 nan 8.290 nan 0.000 0.619 72 S N -0.376 115.199 115.700 -0.208 0.000 2.560 72 S HA 0.166 4.636 4.470 0.000 0.000 0.284 72 S C 1.506 175.978 174.600 -0.215 0.000 1.327 72 S CA -0.073 58.003 58.200 -0.207 0.000 1.055 72 S CB 0.699 63.829 63.200 -0.117 0.000 0.868 72 S HN 0.591 nan 8.310 nan 0.000 0.506 73 R N 2.571 122.926 120.500 -0.242 0.000 2.369 73 R HA 0.253 4.593 4.340 0.000 0.000 0.210 73 R C 0.400 176.627 176.300 -0.121 0.000 0.881 73 R CA 0.253 56.234 56.100 -0.198 0.000 1.031 73 R CB -0.240 29.905 30.300 -0.260 0.000 1.184 73 R HN 0.935 nan 8.270 nan 0.000 0.581 74 N N 1.554 120.194 118.700 -0.099 0.000 2.705 74 N HA -0.191 4.550 4.740 0.000 0.000 0.255 74 N C 0.469 175.987 175.510 0.013 0.000 1.008 74 N CA -0.340 52.696 53.050 -0.022 0.000 0.742 74 N CB -0.505 37.972 38.487 -0.018 0.000 0.906 74 N HN 0.239 nan 8.380 nan 0.000 0.541 75 L N -0.953 120.265 121.223 -0.008 0.000 2.261 75 L HA -0.209 4.131 4.340 0.000 0.000 0.216 75 L C 2.045 179.050 176.870 0.225 0.000 1.114 75 L CA 1.165 56.046 54.840 0.068 0.000 0.777 75 L CB -0.152 41.853 42.059 -0.090 0.000 0.910 75 L HN 0.592 nan 8.230 nan 0.000 0.440 76 c N -0.175 118.589 118.600 0.273 0.000 2.697 76 c HA 0.116 4.686 4.570 0.000 0.000 0.267 76 c C 1.002 175.164 174.090 0.119 0.000 1.278 76 c CA -0.391 56.073 56.329 0.224 0.000 1.708 76 c CB -1.842 40.815 42.510 0.245 0.000 1.860 76 c HN 0.631 nan 8.230 nan 0.000 0.589 77 N N 0.747 119.500 118.700 0.088 0.000 2.705 77 N HA -0.204 4.536 4.740 0.000 0.000 0.255 77 N C -0.625 174.907 175.510 0.037 0.000 1.008 77 N CA 0.541 53.620 53.050 0.049 0.000 0.742 77 N CB -0.890 37.623 38.487 0.045 0.000 0.906 77 N HN 0.693 nan 8.380 nan 0.000 0.541 78 I N -0.934 119.656 120.570 0.033 0.000 2.842 78 I HA 0.404 4.574 4.170 0.000 0.000 0.297 78 I C -2.602 173.508 176.117 -0.011 0.000 1.380 78 I CA -2.150 59.158 61.300 0.014 0.000 1.018 78 I CB 2.409 40.422 38.000 0.021 0.000 1.311 78 I HN -0.228 nan 8.210 nan 0.000 0.439 79 P HA 0.171 nan 4.420 nan 0.000 0.280 79 P C 0.558 177.783 177.300 -0.126 0.000 1.244 79 P CA -0.168 62.890 63.100 -0.071 0.000 0.784 79 P CB 1.289 32.956 31.700 -0.055 0.000 0.913 80 c N 2.002 120.456 118.600 -0.243 0.000 2.403 80 c HA -0.146 4.424 4.570 0.000 0.000 0.282 80 c C 2.981 176.849 174.090 -0.371 0.000 1.297 80 c CA 1.845 57.889 56.329 -0.475 0.000 1.785 80 c CB -1.924 39.893 42.510 -1.156 0.000 1.963 80 c HN 0.717 nan 8.230 nan 0.000 0.507 81 S N 2.008 117.573 115.700 -0.225 0.000 2.400 81 S HA -0.151 4.320 4.470 0.000 0.000 0.232 81 S C 1.927 176.505 174.600 -0.038 0.000 1.025 81 S CA 1.424 59.572 58.200 -0.087 0.000 0.993 81 S CB -0.552 62.622 63.200 -0.043 0.000 0.808 81 S HN 0.670 nan 8.310 nan 0.000 0.478 82 A N 1.470 124.262 122.820 -0.047 0.000 2.067 82 A HA 0.260 4.580 4.320 0.000 0.000 0.219 82 A C 2.050 179.633 177.584 -0.002 0.000 1.158 82 A CA 0.944 52.971 52.037 -0.017 0.000 0.661 82 A CB -0.662 18.327 19.000 -0.018 0.000 0.801 82 A HN 0.598 nan 8.150 nan 0.000 0.452 83 L N -1.253 119.967 121.223 -0.005 0.000 2.611 83 L HA 0.150 4.490 4.340 0.000 0.000 0.229 83 L C 1.129 178.050 176.870 0.084 0.000 1.137 83 L CA -0.096 54.766 54.840 0.037 0.000 0.901 83 L CB 0.080 42.172 42.059 0.056 0.000 1.098 83 L HN 0.218 nan 8.230 nan 0.000 0.456 84 L N -1.112 120.159 121.223 0.080 0.000 2.769 84 L HA 0.237 4.577 4.340 0.000 0.000 0.240 84 L C 1.056 177.974 176.870 0.080 0.000 1.163 84 L CA 0.384 55.290 54.840 0.110 0.000 0.962 84 L CB 0.338 42.481 42.059 0.139 0.000 1.258 84 L HN 0.035 nan 8.230 nan 0.000 0.513 85 S N -1.881 113.856 115.700 0.061 0.000 2.617 85 S HA 0.142 4.612 4.470 0.000 0.000 0.269 85 S C 1.469 176.113 174.600 0.072 0.000 1.292 85 S CA -0.080 58.152 58.200 0.053 0.000 1.010 85 S CB 1.189 64.411 63.200 0.037 0.000 0.944 85 S HN 0.250 nan 8.310 nan 0.000 0.536 86 S N 1.395 117.132 115.700 0.061 0.000 2.481 86 S HA 0.011 4.482 4.470 0.000 0.000 0.231 86 S C 0.329 175.000 174.600 0.119 0.000 0.996 86 S CA 0.294 58.538 58.200 0.073 0.000 0.942 86 S CB -0.240 62.961 63.200 0.002 0.000 0.768 86 S HN 0.784 nan 8.310 nan 0.000 0.520 87 D N 1.821 122.271 120.400 0.082 0.000 2.316 87 D HA 0.110 4.750 4.640 0.000 0.000 0.245 87 D C 1.049 177.365 176.300 0.026 0.000 1.171 87 D CA -0.448 53.598 54.000 0.078 0.000 0.856 87 D CB 0.563 41.398 40.800 0.058 0.000 1.090 87 D HN 0.322 nan 8.370 nan 0.000 0.476 88 I N 0.997 121.534 120.570 -0.055 0.000 3.444 88 I HA -0.046 4.125 4.170 0.000 0.000 0.287 88 I C 1.240 177.167 176.117 -0.317 0.000 1.302 88 I CA -0.137 61.027 61.300 -0.226 0.000 1.368 88 I CB -0.265 37.487 38.000 -0.412 0.000 1.048 88 I HN 0.099 nan 8.210 nan 0.000 0.487 89 T N 2.229 116.678 114.554 -0.175 0.000 2.592 89 T HA -0.300 4.051 4.350 0.000 0.000 0.267 89 T C 2.141 176.806 174.700 -0.058 0.000 1.060 89 T CA 2.500 64.588 62.100 -0.020 0.000 1.167 89 T CB -0.405 68.528 68.868 0.109 0.000 0.863 89 T HN 0.663 nan 8.240 nan 0.000 0.431 90 A N 0.974 123.769 122.820 -0.041 0.000 1.902 90 A HA -0.095 4.225 4.320 0.000 0.000 0.217 90 A C 2.642 180.192 177.584 -0.057 0.000 1.181 90 A CA 2.072 54.088 52.037 -0.035 0.000 0.623 90 A CB -0.876 18.116 19.000 -0.013 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.443 91 S N -0.572 115.082 115.700 -0.078 0.000 2.368 91 S HA -0.115 4.355 4.470 0.000 0.000 0.225 91 S C 1.893 176.402 174.600 -0.152 0.000 1.030 91 S CA 1.396 59.549 58.200 -0.079 0.000 0.999 91 S CB -0.377 62.776 63.200 -0.077 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.848 122.619 119.914 -0.238 0.000 2.358 92 V HA -0.154 3.966 4.120 0.000 0.000 0.246 92 V C 2.117 178.034 176.094 -0.294 0.000 1.047 92 V CA 1.499 63.594 62.300 -0.342 0.000 1.035 92 V CB -0.803 30.799 31.823 -0.368 0.000 0.658 92 V HN 0.406 nan 8.190 nan 0.000 0.452 93 N N -0.363 118.230 118.700 -0.178 0.000 2.069 93 N HA -0.204 4.536 4.740 0.000 0.000 0.191 93 N C 1.883 177.325 175.510 -0.113 0.000 1.031 93 N CA 1.895 54.865 53.050 -0.133 0.000 0.852 93 N CB -0.943 37.508 38.487 -0.060 0.000 1.018 93 N HN 0.568 nan 8.380 nan 0.000 0.423 94 c N 0.869 119.421 118.600 -0.080 0.000 2.466 94 c HA 0.189 4.759 4.570 0.000 0.000 0.278 94 c C 2.741 176.767 174.090 -0.108 0.000 1.288 94 c CA 0.892 57.194 56.329 -0.047 0.000 1.722 94 c CB -1.254 41.260 42.510 0.006 0.000 2.017 94 c HN 0.464 nan 8.230 nan 0.000 0.488 95 A N 0.300 123.062 122.820 -0.097 0.000 1.978 95 A HA -0.185 4.136 4.320 0.000 0.000 0.220 95 A C 2.203 179.764 177.584 -0.039 0.000 1.170 95 A CA 1.806 53.862 52.037 0.033 0.000 0.636 95 A CB -0.561 18.384 19.000 -0.093 0.000 0.810 95 A HN 0.771 nan 8.150 nan 0.000 0.448 96 K N -0.531 119.715 120.400 -0.257 0.000 2.097 96 K HA -0.126 4.194 4.320 0.000 0.000 0.205 96 K C 2.164 178.795 176.600 0.052 0.000 1.050 96 K CA 1.521 57.643 56.287 -0.276 0.000 0.938 96 K CB -0.098 32.039 32.500 -0.605 0.000 0.718 96 K HN 0.514 nan 8.250 nan 0.000 0.442 97 K N 1.308 121.705 120.400 -0.005 0.000 2.062 97 K HA -0.064 4.257 4.320 0.000 0.000 0.205 97 K C 1.986 178.570 176.600 -0.026 0.000 1.051 97 K CA 0.898 57.218 56.287 0.055 0.000 0.941 97 K CB 0.019 32.573 32.500 0.090 0.000 0.719 97 K HN 0.011 nan 8.250 nan 0.000 0.440 98 I N 0.455 120.839 120.570 -0.310 0.000 2.127 98 I HA -0.271 3.900 4.170 0.000 0.000 0.241 98 I C 2.240 178.223 176.117 -0.224 0.000 1.075 98 I CA 1.071 61.954 61.300 -0.695 0.000 1.334 98 I CB -0.259 37.061 38.000 -1.133 0.000 1.040 98 I HN 0.056 nan 8.210 nan 0.000 0.405 99 V N -0.070 119.877 119.914 0.055 0.000 3.078 99 V HA -0.172 3.948 4.120 0.000 0.000 0.265 99 V C 2.117 178.328 176.094 0.195 0.000 1.122 99 V CA 1.765 64.175 62.300 0.184 0.000 1.141 99 V CB -0.139 31.931 31.823 0.412 0.000 0.735 99 V HN 0.356 nan 8.190 nan 0.000 0.498 100 S N -0.335 115.474 115.700 0.182 0.000 2.607 100 S HA 0.010 4.480 4.470 0.000 0.000 0.224 100 S C 0.595 175.264 174.600 0.115 0.000 0.969 100 S CA 0.286 58.581 58.200 0.158 0.000 0.927 100 S CB -0.237 63.064 63.200 0.168 0.000 0.772 100 S HN 0.842 nan 8.310 nan 0.000 0.533 101 D N -0.026 120.436 120.400 0.103 0.000 2.312 101 D HA 0.431 5.071 4.640 0.000 0.000 0.248 101 D C 1.498 177.842 176.300 0.073 0.000 1.086 101 D CA 0.056 54.112 54.000 0.094 0.000 0.948 101 D CB 0.773 41.639 40.800 0.111 0.000 1.162 101 D HN -0.002 nan 8.370 nan 0.000 0.446 102 G N 1.447 110.282 108.800 0.059 0.000 2.479 102 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 102 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 102 G C 1.189 176.122 174.900 0.054 0.000 1.115 102 G CA 0.354 45.486 45.100 0.053 0.000 0.757 102 G HN 0.554 nan 8.290 nan 0.000 0.560 103 N N 1.164 119.885 118.700 0.035 0.000 2.512 103 N HA 0.017 4.757 4.740 0.000 0.000 0.183 103 N C 1.887 177.419 175.510 0.037 0.000 1.073 103 N CA 0.878 53.941 53.050 0.022 0.000 0.911 103 N CB 0.022 38.491 38.487 -0.029 0.000 0.964 103 N HN 0.424 nan 8.380 nan 0.000 0.447 104 G N 1.865 110.697 108.800 0.054 0.000 2.614 104 G HA2 -0.361 3.599 3.960 0.000 0.000 0.303 104 G HA3 -0.361 3.599 3.960 0.000 0.000 0.303 104 G C 0.794 175.606 174.900 -0.147 0.000 1.270 104 G CA 0.502 45.645 45.100 0.071 0.000 0.988 104 G HN 0.265 nan 8.290 nan 0.000 0.551 105 M N 1.617 120.921 119.600 -0.493 0.000 2.686 105 M HA 0.024 4.504 4.480 0.000 0.000 0.246 105 M C 1.931 178.021 176.300 -0.349 0.000 1.096 105 M CA 0.527 55.348 55.300 -0.798 0.000 1.076 105 M CB -0.368 30.829 32.600 -2.339 0.000 1.504 105 M HN 0.455 nan 8.290 nan 0.000 0.524 106 N N 0.979 119.662 118.700 -0.028 0.000 2.585 106 N HA -0.067 4.673 4.740 0.000 0.000 0.188 106 N C 1.548 177.083 175.510 0.041 0.000 1.102 106 N CA 0.913 54.089 53.050 0.210 0.000 0.920 106 N CB 0.018 38.612 38.487 0.177 0.000 0.963 106 N HN 0.360 nan 8.380 nan 0.000 0.447 107 A N 0.102 122.817 122.820 -0.174 0.000 2.067 107 A HA -0.085 4.235 4.320 0.000 0.000 0.219 107 A C 0.667 177.984 177.584 -0.444 0.000 1.158 107 A CA 0.411 52.195 52.037 -0.422 0.000 0.661 107 A CB -0.153 18.354 19.000 -0.822 0.000 0.801 107 A HN 0.275 nan 8.150 nan 0.000 0.452 108 W N 0.501 121.764 121.300 -0.061 0.000 2.317 108 W HA 0.376 5.036 4.660 0.000 0.000 0.327 108 W C 0.626 177.213 176.519 0.113 0.000 1.036 108 W CA -0.857 56.492 57.345 0.008 0.000 1.419 108 W CB 0.893 30.324 29.460 -0.049 0.000 1.253 108 W HN -0.004 nan 8.180 nan 0.000 0.392 109 V N 3.679 123.713 119.914 0.199 0.000 2.332 109 V HA -0.344 3.776 4.120 0.000 0.000 0.248 109 V C 2.299 178.473 176.094 0.134 0.000 1.055 109 V CA 2.685 65.068 62.300 0.138 0.000 1.038 109 V CB -1.040 30.830 31.823 0.077 0.000 0.651 109 V HN 0.670 nan 8.190 nan 0.000 0.450 110 A N -0.931 121.990 122.820 0.168 0.000 1.898 110 A HA -0.267 4.053 4.320 0.000 0.000 0.216 110 A C 1.954 179.584 177.584 0.077 0.000 1.181 110 A CA 1.821 53.923 52.037 0.109 0.000 0.620 110 A CB -0.877 18.221 19.000 0.163 0.000 0.819 110 A HN 0.754 nan 8.150 nan 0.000 0.442 111 W N 0.613 121.917 121.300 0.007 0.000 2.358 111 W HA -0.171 4.489 4.660 0.000 0.000 0.303 111 W C 2.351 178.827 176.519 -0.073 0.000 1.208 111 W CA 1.974 59.279 57.345 -0.066 0.000 1.274 111 W CB -0.204 29.204 29.460 -0.087 0.000 1.138 111 W HN 0.274 nan 8.180 nan 0.000 0.515 112 R N 0.227 120.754 120.500 0.046 0.000 2.081 112 R HA -0.170 4.170 4.340 0.000 0.000 0.235 112 R C 1.916 178.041 176.300 -0.292 0.000 1.131 112 R CA 2.159 58.139 56.100 -0.200 0.000 0.960 112 R CB -0.669 29.688 30.300 0.094 0.000 0.856 112 R HN 0.381 nan 8.270 nan 0.000 0.436 113 N N -0.857 117.726 118.700 -0.194 0.000 2.300 113 N HA -0.041 4.699 4.740 0.000 0.000 0.179 113 N C 1.138 176.458 175.510 -0.317 0.000 1.016 113 N CA 0.445 53.369 53.050 -0.209 0.000 0.876 113 N CB 0.282 38.687 38.487 -0.137 0.000 0.979 113 N HN 0.048 nan 8.380 nan 0.000 0.432 114 R N -0.735 119.501 120.500 -0.440 0.000 2.419 114 R HA 0.295 4.636 4.340 0.000 0.000 0.235 114 R C 0.859 176.830 176.300 -0.549 0.000 0.899 114 R CA 0.200 55.916 56.100 -0.640 0.000 1.048 114 R CB -0.068 29.452 30.300 -1.301 0.000 1.182 114 R HN 0.272 nan 8.270 nan 0.000 0.544 115 c N 0.290 118.555 118.600 -0.559 0.000 2.426 115 c HA 0.256 4.827 4.570 0.000 0.000 0.436 115 c C 1.173 174.885 174.090 -0.630 0.000 1.380 115 c CA -0.497 55.523 56.329 -0.514 0.000 2.446 115 c CB 0.317 42.505 42.510 -0.537 0.000 2.794 115 c HN 0.227 nan 8.230 nan 0.000 0.559 116 K N 1.278 120.999 120.400 -1.131 0.000 2.453 116 K HA 0.320 4.640 4.320 0.000 0.000 0.280 116 K C 1.096 177.452 176.600 -0.407 0.000 1.045 116 K CA 1.274 57.009 56.287 -0.919 0.000 1.059 116 K CB -0.226 31.563 32.500 -1.185 0.000 0.901 116 K HN 0.684 nan 8.250 nan 0.000 0.475 117 G N 2.405 111.076 108.800 -0.215 0.000 2.175 117 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 117 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 117 G C 0.150 175.000 174.900 -0.083 0.000 0.982 117 G CA 0.479 45.506 45.100 -0.121 0.000 0.641 117 G HN 0.840 nan 8.290 nan 0.000 0.527 118 T N -2.150 112.356 114.554 -0.081 0.000 2.937 118 T HA 0.558 4.908 4.350 0.000 0.000 0.283 118 T C -0.148 174.579 174.700 0.044 0.000 1.012 118 T CA 0.252 62.343 62.100 -0.015 0.000 0.997 118 T CB 2.076 70.949 68.868 0.008 0.000 1.136 118 T HN 0.080 nan 8.240 nan 0.000 0.551 119 D N 1.372 121.811 120.400 0.065 0.000 2.545 119 D HA 0.098 4.738 4.640 0.000 0.000 0.227 119 D C 1.678 178.074 176.300 0.160 0.000 1.150 119 D CA -0.355 53.693 54.000 0.080 0.000 1.046 119 D CB -0.462 40.362 40.800 0.040 0.000 1.098 119 D HN 0.518 nan 8.370 nan 0.000 0.502 120 V N 1.377 121.417 119.914 0.209 0.000 2.688 120 V HA -0.256 3.864 4.120 0.000 0.000 0.256 120 V C 2.113 178.412 176.094 0.342 0.000 1.084 120 V CA 1.575 64.088 62.300 0.355 0.000 1.103 120 V CB -0.939 31.044 31.823 0.268 0.000 0.688 120 V HN 0.361 nan 8.190 nan 0.000 0.480 121 Q N 1.537 121.458 119.800 0.200 0.000 2.234 121 Q HA -0.066 4.275 4.340 0.000 0.000 0.206 121 Q C 2.136 178.209 176.000 0.122 0.000 0.980 121 Q CA 2.011 57.906 55.803 0.154 0.000 0.869 121 Q CB -0.759 28.038 28.738 0.098 0.000 0.912 121 Q HN 0.749 nan 8.270 nan 0.000 0.436 122 A N -0.693 122.168 122.820 0.067 0.000 2.024 122 A HA -0.171 4.149 4.320 0.000 0.000 0.220 122 A C 1.507 179.006 177.584 -0.141 0.000 1.164 122 A CA 1.284 53.272 52.037 -0.082 0.000 0.643 122 A CB -1.097 17.786 19.000 -0.195 0.000 0.806 122 A HN 0.678 nan 8.150 nan 0.000 0.451 123 W N 0.056 121.407 121.300 0.086 0.000 2.611 123 W HA 0.070 4.730 4.660 0.000 0.000 0.251 123 W C 1.648 178.214 176.519 0.078 0.000 1.265 123 W CA 0.949 58.354 57.345 0.101 0.000 1.295 123 W CB -0.146 29.395 29.460 0.135 0.000 1.129 123 W HN 0.532 nan 8.180 nan 0.000 0.630 124 I N -2.776 117.922 120.570 0.214 0.000 4.154 124 I HA 0.350 4.520 4.170 0.000 0.000 0.334 124 I C 1.002 177.165 176.117 0.076 0.000 1.371 124 I CA -0.557 60.829 61.300 0.143 0.000 1.110 124 I CB -0.252 37.833 38.000 0.141 0.000 1.085 124 I HN -0.334 nan 8.210 nan 0.000 0.398 125 R N 2.075 122.602 120.500 0.046 0.000 2.594 125 R HA 0.401 4.741 4.340 0.000 0.000 0.272 125 R C 1.086 177.387 176.300 0.002 0.000 1.074 125 R CA 1.123 57.231 56.100 0.014 0.000 1.105 125 R CB 0.637 30.930 30.300 -0.012 0.000 1.008 125 R HN 0.484 nan 8.270 nan 0.000 0.472 126 G N 2.067 110.868 108.800 0.002 0.000 2.176 126 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 126 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 126 G C -0.425 174.478 174.900 0.006 0.000 1.024 126 G CA 0.122 45.221 45.100 -0.002 0.000 0.755 126 G HN 0.610 nan 8.290 nan 0.000 0.507 127 c N 0.299 118.908 118.600 0.015 0.000 2.507 127 c HA 0.749 5.319 4.570 0.000 0.000 0.319 127 c C 0.427 174.528 174.090 0.018 0.000 1.208 127 c CA -1.480 54.860 56.329 0.018 0.000 1.619 127 c CB 1.670 44.197 42.510 0.029 0.000 2.230 127 c HN 0.460 nan 8.230 nan 0.000 0.492 128 R N 2.739 123.248 120.500 0.015 0.000 2.210 128 R HA 0.547 4.887 4.340 0.000 0.000 0.338 128 R C -0.526 175.784 176.300 0.017 0.000 1.062 128 R CA 0.117 56.225 56.100 0.014 0.000 0.902 128 R CB 0.089 30.395 30.300 0.010 0.000 1.050 128 R HN 0.663 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502