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 1uc0_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 0.000 176.615 176.600 0.024 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.180 0.000 1.064 2 V N 5.049 124.965 119.914 0.004 0.000 2.350 2 V HA 0.423 4.537 4.120 -0.011 0.000 0.276 2 V C -0.195 175.934 176.094 0.058 0.000 1.028 2 V CA -0.561 61.808 62.300 0.115 0.000 0.860 2 V CB 0.328 32.217 31.823 0.110 0.000 0.990 2 V HN 0.546 nan 8.190 nan 0.000 0.453 3 F N 2.495 122.472 119.950 0.044 0.000 2.410 3 F HA 0.584 5.113 4.527 0.004 0.000 0.334 3 F C 1.289 177.017 175.800 -0.119 0.000 1.134 3 F CA 0.459 58.418 58.000 -0.068 0.000 1.227 3 F CB 0.864 39.763 39.000 -0.168 0.000 1.194 3 F HN 0.556 nan 8.300 nan 0.000 0.571 4 G N 1.463 110.292 108.800 0.049 0.000 2.476 4 G HA2 0.227 4.181 3.960 -0.011 0.000 0.286 4 G HA3 0.227 4.181 3.960 -0.011 0.000 0.286 4 G C 0.730 175.510 174.900 -0.199 0.000 1.177 4 G CA -0.583 44.508 45.100 -0.015 0.000 0.870 4 G HN 0.773 nan 8.290 nan 0.000 0.528 5 R N 0.195 120.575 120.500 -0.200 0.000 2.094 5 R HA -0.145 4.188 4.340 -0.011 0.000 0.239 5 R C 2.281 178.481 176.300 -0.166 0.000 1.137 5 R CA 2.242 58.166 56.100 -0.293 0.000 0.943 5 R CB -0.584 29.779 30.300 0.105 0.000 0.850 5 R HN 0.549 nan 8.270 nan 0.000 0.433 6 c N 0.382 118.953 118.600 -0.049 0.000 2.450 6 c HA 0.003 4.566 4.570 -0.011 0.000 0.279 6 c C 2.485 176.562 174.090 -0.021 0.000 1.335 6 c CA 0.503 56.821 56.329 -0.018 0.000 1.749 6 c CB -0.702 41.812 42.510 0.007 0.000 1.963 6 c HN 0.644 nan 8.230 nan 0.000 0.501 7 E N 0.730 120.928 120.200 -0.004 0.000 2.051 7 E HA -0.240 4.103 4.350 -0.011 0.000 0.192 7 E C 2.046 178.700 176.600 0.090 0.000 0.991 7 E CA 1.118 57.564 56.400 0.076 0.000 0.799 7 E CB -0.160 29.618 29.700 0.129 0.000 0.748 7 E HN 0.512 nan 8.360 nan 0.000 0.449 8 L N 0.763 121.955 121.223 -0.052 0.000 2.056 8 L HA -0.050 4.284 4.340 -0.011 0.000 0.207 8 L C 2.292 179.024 176.870 -0.229 0.000 1.078 8 L CA 2.022 56.657 54.840 -0.340 0.000 0.749 8 L CB -0.639 41.051 42.059 -0.614 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.424 122.309 122.820 -0.145 0.000 1.908 9 A HA -0.189 4.124 4.320 -0.011 0.000 0.218 9 A C 2.447 180.003 177.584 -0.047 0.000 1.181 9 A CA 2.021 54.020 52.037 -0.064 0.000 0.627 9 A CB -1.186 17.810 19.000 -0.006 0.000 0.818 9 A HN 0.572 nan 8.150 nan 0.000 0.445 10 A N -0.298 122.502 122.820 -0.033 0.000 1.873 10 A HA 0.193 4.506 4.320 -0.011 0.000 0.215 10 A C 2.527 180.094 177.584 -0.028 0.000 1.186 10 A CA 2.073 54.099 52.037 -0.019 0.000 0.616 10 A CB -1.051 17.949 19.000 0.000 0.000 0.823 10 A HN 1.084 nan 8.150 nan 0.000 0.442 11 A N -0.680 122.128 122.820 -0.019 0.000 1.902 11 A HA -0.119 4.194 4.320 -0.011 0.000 0.217 11 A C 2.276 179.876 177.584 0.026 0.000 1.181 11 A CA 1.848 53.896 52.037 0.017 0.000 0.623 11 A CB -0.521 18.489 19.000 0.016 0.000 0.818 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 M N -1.069 118.478 119.600 -0.089 0.000 2.132 12 M HA -0.137 4.337 4.480 -0.011 0.000 0.263 12 M C 2.293 178.529 176.300 -0.106 0.000 1.065 12 M CA 1.992 57.210 55.300 -0.137 0.000 1.122 12 M CB -0.251 32.230 32.600 -0.198 0.000 1.365 12 M HN 0.474 nan 8.290 nan 0.000 0.411 13 K N 0.464 120.821 120.400 -0.073 0.000 2.032 13 K HA -0.229 4.085 4.320 -0.011 0.000 0.209 13 K C 2.075 178.632 176.600 -0.072 0.000 1.048 13 K CA 1.673 57.927 56.287 -0.054 0.000 0.927 13 K CB -0.144 32.340 32.500 -0.027 0.000 0.712 13 K HN 0.124 nan 8.250 nan 0.000 0.441 14 R N -0.267 120.174 120.500 -0.098 0.000 2.105 14 R HA -0.163 4.170 4.340 -0.011 0.000 0.239 14 R C 1.146 177.296 176.300 -0.252 0.000 1.135 14 R CA 1.974 57.968 56.100 -0.177 0.000 0.967 14 R CB -0.208 29.952 30.300 -0.233 0.000 0.861 14 R HN 0.415 nan 8.270 nan 0.000 0.442 15 H N -1.369 117.625 119.070 -0.126 0.000 2.536 15 H HA 0.226 4.775 4.556 -0.013 0.000 0.276 15 H C 0.571 175.788 175.328 -0.185 0.000 1.019 15 H CA 0.541 56.495 56.048 -0.157 0.000 1.159 15 H CB 0.719 30.361 29.762 -0.199 0.000 1.373 15 H HN 0.529 nan 8.280 nan 0.000 0.584 16 G N 0.858 109.617 108.800 -0.069 0.000 2.246 16 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.273 16 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.273 16 G C 0.700 175.536 174.900 -0.107 0.000 1.055 16 G CA 0.376 45.441 45.100 -0.058 0.000 0.851 16 G HN 0.472 nan 8.290 nan 0.000 0.500 17 L N -0.737 120.358 121.223 -0.215 0.000 2.463 17 L HA 0.175 4.508 4.340 -0.011 0.000 0.219 17 L C 1.271 178.084 176.870 -0.095 0.000 1.088 17 L CA 0.017 54.612 54.840 -0.409 0.000 0.849 17 L CB 0.078 41.590 42.059 -0.911 0.000 1.012 17 L HN 0.271 nan 8.230 nan 0.000 0.468 18 D N 1.237 121.646 120.400 0.016 0.000 2.389 18 D HA -0.047 4.586 4.640 -0.011 0.000 0.263 18 D C 0.404 176.810 176.300 0.177 0.000 1.255 18 D CA 0.642 54.724 54.000 0.136 0.000 0.914 18 D CB 0.158 41.008 40.800 0.083 0.000 1.116 18 D HN 0.102 nan 8.370 nan 0.000 0.502 19 N N 1.627 120.485 118.700 0.264 0.000 2.878 19 N HA -0.301 4.432 4.740 -0.011 0.000 0.247 19 N C -0.827 174.821 175.510 0.230 0.000 1.021 19 N CA 0.406 53.585 53.050 0.215 0.000 0.873 19 N CB -1.697 36.857 38.487 0.111 0.000 1.128 19 N HN 0.482 nan 8.380 nan 0.000 0.571 20 Y N 2.022 122.450 120.300 0.213 0.000 2.650 20 Y HA 0.082 4.626 4.550 -0.010 0.000 0.331 20 Y C 0.979 177.059 175.900 0.301 0.000 1.165 20 Y CA 0.278 58.480 58.100 0.170 0.000 1.473 20 Y CB 0.318 38.803 38.460 0.041 0.000 1.224 20 Y HN 0.051 nan 8.280 nan 0.000 0.533 21 R N 3.903 124.270 120.500 -0.221 0.000 3.770 21 R HA -0.201 4.133 4.340 -0.011 0.000 0.305 21 R C 0.998 177.320 176.300 0.037 0.000 1.184 21 R CA 0.966 57.036 56.100 -0.050 0.000 0.823 21 R CB -2.152 28.227 30.300 0.132 0.000 1.285 21 R HN 1.450 nan 8.270 nan 0.000 0.499 22 G N -1.440 107.359 108.800 -0.002 0.000 2.159 22 G HA2 -0.376 3.577 3.960 -0.011 0.000 0.256 22 G HA3 -0.376 3.577 3.960 -0.011 0.000 0.256 22 G C -0.202 174.588 174.900 -0.184 0.000 0.977 22 G CA 0.516 45.550 45.100 -0.111 0.000 0.652 22 G HN 0.374 nan 8.290 nan 0.000 0.531 23 Y N 2.345 122.697 120.300 0.088 0.000 2.404 23 Y HA 0.520 5.063 4.550 -0.011 0.000 0.344 23 Y C 1.263 177.249 175.900 0.143 0.000 0.970 23 Y CA -0.212 57.898 58.100 0.016 0.000 1.180 23 Y CB 1.119 39.426 38.460 -0.255 0.000 1.138 23 Y HN 0.381 nan 8.280 nan 0.000 0.510 24 S N 2.549 118.369 115.700 0.200 0.000 2.576 24 S HA -0.047 4.416 4.470 -0.011 0.000 0.272 24 S C 1.211 175.988 174.600 0.295 0.000 1.352 24 S CA -0.719 57.609 58.200 0.214 0.000 1.021 24 S CB 0.700 63.989 63.200 0.148 0.000 0.887 24 S HN 0.769 nan 8.310 nan 0.000 0.542 25 L N 2.920 124.316 121.223 0.287 0.000 2.043 25 L HA 0.035 4.369 4.340 -0.011 0.000 0.212 25 L C 2.482 179.511 176.870 0.265 0.000 1.075 25 L CA 2.564 57.589 54.840 0.308 0.000 0.752 25 L CB -1.621 40.545 42.059 0.178 0.000 0.891 25 L HN 1.013 nan 8.230 nan 0.000 0.432 26 G N -0.838 108.096 108.800 0.224 0.000 2.475 26 G HA2 -0.335 3.618 3.960 -0.011 0.000 0.220 26 G HA3 -0.335 3.618 3.960 -0.011 0.000 0.220 26 G C 1.502 176.514 174.900 0.187 0.000 1.125 26 G CA 0.907 46.160 45.100 0.255 0.000 0.755 26 G HN 0.504 nan 8.290 nan 0.000 0.565 27 N N 0.182 118.960 118.700 0.130 0.000 2.120 27 N HA -0.113 4.620 4.740 -0.011 0.000 0.188 27 N C 1.991 177.372 175.510 -0.215 0.000 1.024 27 N CA 1.248 54.318 53.050 0.033 0.000 0.852 27 N CB -0.302 38.126 38.487 -0.099 0.000 1.003 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 1.104 122.335 121.300 -0.115 0.000 2.381 28 W HA -0.033 4.620 4.660 -0.011 0.000 0.301 28 W C 2.342 178.718 176.519 -0.239 0.000 1.205 28 W CA 0.067 57.251 57.345 -0.268 0.000 1.285 28 W CB -0.646 28.666 29.460 -0.247 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.467 119.482 119.914 0.059 0.000 2.358 29 V HA -0.324 3.790 4.120 -0.011 0.000 0.246 29 V C 2.145 178.054 176.094 -0.308 0.000 1.047 29 V CA 1.670 63.962 62.300 -0.014 0.000 1.035 29 V CB -1.208 30.669 31.823 0.089 0.000 0.658 29 V HN 0.423 nan 8.190 nan 0.000 0.452 30 c N 0.453 118.716 118.600 -0.562 0.000 2.432 30 c HA -0.085 4.478 4.570 -0.011 0.000 0.277 30 c C 3.107 176.884 174.090 -0.520 0.000 1.249 30 c CA 0.889 56.592 56.329 -1.044 0.000 1.725 30 c CB -1.175 40.978 42.510 -0.594 0.000 2.028 30 c HN 0.580 nan 8.230 nan 0.000 0.477 31 A N 0.450 123.144 122.820 -0.211 0.000 1.877 31 A HA 0.064 4.377 4.320 -0.011 0.000 0.216 31 A C 2.490 179.964 177.584 -0.183 0.000 1.186 31 A CA 2.367 54.331 52.037 -0.122 0.000 0.620 31 A CB -1.266 17.541 19.000 -0.322 0.000 0.822 31 A HN 0.861 nan 8.150 nan 0.000 0.443 32 A N -0.072 122.632 122.820 -0.193 0.000 1.933 32 A HA -0.168 4.145 4.320 -0.011 0.000 0.218 32 A C 2.056 179.466 177.584 -0.290 0.000 1.175 32 A CA 2.449 54.426 52.037 -0.100 0.000 0.628 32 A CB -0.428 18.612 19.000 0.068 0.000 0.814 32 A HN 0.523 nan 8.150 nan 0.000 0.444 33 K N -0.572 119.424 120.400 -0.674 0.000 2.009 33 K HA -0.117 4.196 4.320 -0.011 0.000 0.210 33 K C 1.291 177.381 176.600 -0.851 0.000 1.049 33 K CA 1.987 57.455 56.287 -1.365 0.000 0.929 33 K CB -0.624 30.791 32.500 -1.809 0.000 0.714 33 K HN 0.352 nan 8.250 nan 0.000 0.440 34 F N 1.148 120.881 119.950 -0.361 0.000 2.512 34 F HA 0.144 4.666 4.527 -0.009 0.000 0.296 34 F C 2.091 177.830 175.800 -0.102 0.000 1.110 34 F CA 0.543 58.429 58.000 -0.189 0.000 1.446 34 F CB -0.133 38.787 39.000 -0.133 0.000 1.092 34 F HN 0.082 nan 8.300 nan 0.000 0.554 35 E N -0.195 120.039 120.200 0.056 0.000 2.076 35 E HA -0.069 4.274 4.350 -0.011 0.000 0.190 35 E C 1.987 178.617 176.600 0.050 0.000 0.979 35 E CA 1.642 58.097 56.400 0.091 0.000 0.807 35 E CB -0.234 29.547 29.700 0.134 0.000 0.761 35 E HN 0.417 nan 8.360 nan 0.000 0.454 36 S N -1.116 114.579 115.700 -0.010 0.000 2.728 36 S HA 0.094 4.558 4.470 -0.011 0.000 0.257 36 S C 0.470 175.047 174.600 -0.040 0.000 1.060 36 S CA 0.274 58.478 58.200 0.007 0.000 1.126 36 S CB 0.263 63.495 63.200 0.053 0.000 1.099 36 S HN 0.110 nan 8.310 nan 0.000 0.617 37 N N 0.928 119.514 118.700 -0.189 0.000 2.780 37 N HA -0.205 4.528 4.740 -0.011 0.000 0.248 37 N C -0.449 174.955 175.510 -0.176 0.000 1.102 37 N CA 0.864 53.723 53.050 -0.319 0.000 0.697 37 N CB -2.296 36.114 38.487 -0.128 0.000 1.028 37 N HN 0.507 nan 8.380 nan 0.000 0.554 38 F N -3.835 116.109 119.950 -0.011 0.000 2.953 38 F HA -0.263 4.257 4.527 -0.011 0.000 0.292 38 F C 0.694 176.569 175.800 0.125 0.000 0.747 38 F CA 0.834 58.861 58.000 0.045 0.000 1.222 38 F CB -2.131 36.915 39.000 0.077 0.000 1.457 38 F HN 0.478 nan 8.300 nan 0.000 0.383 39 N N 0.769 119.611 118.700 0.237 0.000 2.457 39 N HA 0.323 5.057 4.740 -0.011 0.000 0.250 39 N C 1.135 176.748 175.510 0.171 0.000 0.982 39 N CA 0.532 53.695 53.050 0.188 0.000 0.941 39 N CB 1.213 39.772 38.487 0.119 0.000 1.120 39 N HN 0.185 nan 8.380 nan 0.000 0.505 40 T N 0.829 115.503 114.554 0.201 0.000 2.881 40 T HA -0.155 4.188 4.350 -0.011 0.000 0.270 40 T C 0.971 175.751 174.700 0.132 0.000 1.068 40 T CA 1.243 63.447 62.100 0.173 0.000 1.131 40 T CB -0.130 68.860 68.868 0.202 0.000 0.871 40 T HN 0.593 nan 8.240 nan 0.000 0.479 41 Q N 0.929 120.797 119.800 0.114 0.000 2.365 41 Q HA 0.446 4.780 4.340 -0.011 0.000 0.203 41 Q C 0.793 176.846 176.000 0.088 0.000 0.929 41 Q CA -0.157 55.705 55.803 0.099 0.000 0.948 41 Q CB 0.043 28.827 28.738 0.077 0.000 1.043 41 Q HN 0.707 nan 8.270 nan 0.000 0.505 42 A N 1.873 124.744 122.820 0.085 0.000 2.520 42 A HA 0.260 4.573 4.320 -0.011 0.000 0.245 42 A C 0.385 177.986 177.584 0.027 0.000 1.072 42 A CA 0.288 52.358 52.037 0.055 0.000 0.761 42 A CB 0.095 19.129 19.000 0.056 0.000 1.004 42 A HN 0.227 nan 8.150 nan 0.000 0.499 43 T N 0.585 115.123 114.554 -0.027 0.000 2.912 43 T HA 0.682 5.026 4.350 -0.011 0.000 0.299 43 T C -1.001 173.624 174.700 -0.124 0.000 1.052 43 T CA -1.052 60.960 62.100 -0.147 0.000 0.996 43 T CB 1.498 70.257 68.868 -0.181 0.000 1.070 43 T HN 0.563 nan 8.240 nan 0.000 0.465 44 N N 1.170 119.768 118.700 -0.169 0.000 2.336 44 N HA 0.383 5.117 4.740 -0.011 0.000 0.290 44 N C -1.165 174.273 175.510 -0.120 0.000 1.058 44 N CA -0.753 52.237 53.050 -0.099 0.000 0.865 44 N CB 2.941 41.401 38.487 -0.045 0.000 1.581 44 N HN 0.581 nan 8.380 nan 0.000 0.480 45 R N 1.346 121.796 120.500 -0.084 0.000 2.438 45 R HA 0.282 4.615 4.340 -0.011 0.000 0.287 45 R C -0.222 176.054 176.300 -0.039 0.000 1.077 45 R CA -0.095 55.964 56.100 -0.068 0.000 1.034 45 R CB 0.201 30.474 30.300 -0.045 0.000 0.993 45 R HN 0.465 nan 8.270 nan 0.000 0.459 46 N N 1.106 119.788 118.700 -0.030 0.000 2.482 46 N HA 0.153 4.886 4.740 -0.011 0.000 0.279 46 N C 0.384 175.888 175.510 -0.011 0.000 1.182 46 N CA -0.365 52.679 53.050 -0.010 0.000 0.969 46 N CB 1.284 39.773 38.487 0.003 0.000 1.201 46 N HN 0.540 nan 8.380 nan 0.000 0.523 47 T N -0.031 114.521 114.554 -0.003 0.000 2.720 47 T HA -0.183 4.160 4.350 -0.011 0.000 0.268 47 T C 0.880 175.572 174.700 -0.013 0.000 1.037 47 T CA 1.606 63.703 62.100 -0.005 0.000 1.144 47 T CB -0.319 68.550 68.868 0.002 0.000 0.864 47 T HN 0.659 nan 8.240 nan 0.000 0.444 48 D N 0.614 121.003 120.400 -0.018 0.000 2.352 48 D HA 0.177 4.811 4.640 -0.011 0.000 0.232 48 D C 1.492 177.766 176.300 -0.043 0.000 1.055 48 D CA 0.787 54.767 54.000 -0.034 0.000 0.891 48 D CB -0.699 40.072 40.800 -0.049 0.000 0.897 48 D HN 0.534 nan 8.370 nan 0.000 0.529 49 G N -0.118 108.662 108.800 -0.033 0.000 2.213 49 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.236 49 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.236 49 G C 0.534 175.417 174.900 -0.029 0.000 0.991 49 G CA 0.370 45.452 45.100 -0.031 0.000 0.629 49 G HN 0.790 nan 8.290 nan 0.000 0.517 50 S N -0.374 115.303 115.700 -0.038 0.000 2.641 50 S HA 0.749 5.212 4.470 -0.011 0.000 0.261 50 S C 0.057 174.653 174.600 -0.007 0.000 1.257 50 S CA 0.789 58.976 58.200 -0.021 0.000 0.983 50 S CB 1.819 64.986 63.200 -0.056 0.000 0.990 50 S HN 0.813 nan 8.310 nan 0.000 0.572 51 T N 0.797 115.364 114.554 0.021 0.000 2.916 51 T HA 0.444 4.787 4.350 -0.011 0.000 0.305 51 T C -1.664 172.951 174.700 -0.142 0.000 1.119 51 T CA -0.752 61.274 62.100 -0.123 0.000 1.008 51 T CB 1.468 70.171 68.868 -0.275 0.000 1.129 51 T HN 0.626 nan 8.240 nan 0.000 0.480 52 D N 1.352 121.623 120.400 -0.215 0.000 2.177 52 D HA 0.416 5.050 4.640 -0.011 0.000 0.247 52 D C -0.976 175.164 176.300 -0.266 0.000 1.063 52 D CA -0.031 53.926 54.000 -0.072 0.000 0.867 52 D CB 1.435 42.243 40.800 0.014 0.000 1.168 52 D HN 0.418 nan 8.370 nan 0.000 0.445 53 Y N -0.087 120.272 120.300 0.099 0.000 2.462 53 Y HA 0.485 5.028 4.550 -0.012 0.000 0.346 53 Y C 1.000 176.954 175.900 0.090 0.000 0.976 53 Y CA -0.396 57.755 58.100 0.085 0.000 1.044 53 Y CB 2.276 40.782 38.460 0.077 0.000 1.230 53 Y HN 0.666 nan 8.280 nan 0.000 0.455 54 G N 1.644 110.584 108.800 0.233 0.000 2.760 54 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.246 54 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.246 54 G C 0.517 175.496 174.900 0.131 0.000 1.359 54 G CA -0.131 45.070 45.100 0.168 0.000 0.861 54 G HN 0.873 nan 8.290 nan 0.000 0.541 55 I N -0.304 120.329 120.570 0.105 0.000 2.335 55 I HA -0.020 4.143 4.170 -0.011 0.000 0.251 55 I C 2.050 178.209 176.117 0.071 0.000 1.129 55 I CA 1.477 62.827 61.300 0.082 0.000 1.402 55 I CB -0.117 37.905 38.000 0.037 0.000 1.069 55 I HN 0.383 nan 8.210 nan 0.000 0.424 56 L N 0.430 121.715 121.223 0.103 0.000 2.769 56 L HA 0.161 4.495 4.340 -0.011 0.000 0.240 56 L C 0.084 177.178 176.870 0.375 0.000 1.163 56 L CA -0.159 54.791 54.840 0.184 0.000 0.962 56 L CB 0.111 42.262 42.059 0.153 0.000 1.258 56 L HN 0.208 nan 8.230 nan 0.000 0.513 57 Q N 1.251 121.199 119.800 0.246 0.000 2.437 57 Q HA -0.189 4.145 4.340 -0.011 0.000 0.354 57 Q C -0.226 175.916 176.000 0.237 0.000 1.402 57 Q CA 1.016 56.952 55.803 0.222 0.000 1.020 57 Q CB -1.517 27.339 28.738 0.197 0.000 1.220 57 Q HN 0.497 nan 8.270 nan 0.000 0.368 58 I N 0.913 121.635 120.570 0.253 0.000 2.441 58 I HA 0.066 4.230 4.170 -0.011 0.000 0.287 58 I C 1.213 177.537 176.117 0.346 0.000 1.049 58 I CA -0.011 61.432 61.300 0.239 0.000 1.381 58 I CB 0.692 38.803 38.000 0.184 0.000 1.409 58 I HN 0.204 nan 8.210 nan 0.000 0.523 59 N N 3.291 122.237 118.700 0.411 0.000 2.458 59 N HA 0.009 4.742 4.740 -0.011 0.000 0.270 59 N C 1.165 176.898 175.510 0.372 0.000 1.102 59 N CA -0.248 53.035 53.050 0.388 0.000 0.967 59 N CB 0.862 39.591 38.487 0.403 0.000 1.078 59 N HN 0.713 nan 8.380 nan 0.000 0.471 60 S N 2.994 118.861 115.700 0.279 0.000 2.474 60 S HA -0.148 4.316 4.470 -0.011 0.000 0.235 60 S C 1.829 176.409 174.600 -0.033 0.000 0.997 60 S CA 0.339 58.641 58.200 0.171 0.000 0.949 60 S CB -0.050 63.299 63.200 0.248 0.000 0.766 60 S HN 0.661 nan 8.310 nan 0.000 0.517 61 R N 0.504 120.908 120.500 -0.160 0.000 2.152 61 R HA -0.003 4.330 4.340 -0.011 0.000 0.232 61 R C 0.971 176.785 176.300 -0.809 0.000 1.117 61 R CA 1.724 57.494 56.100 -0.550 0.000 0.981 61 R CB -0.481 29.361 30.300 -0.764 0.000 0.870 61 R HN 0.690 nan 8.270 nan 0.000 0.451 62 W N -3.573 117.539 121.300 -0.313 0.000 3.520 62 W HA 0.283 4.936 4.660 -0.012 0.000 0.223 62 W C 1.194 177.303 176.519 -0.683 0.000 1.110 62 W CA -0.651 56.293 57.345 -0.667 0.000 1.552 62 W CB -0.373 28.339 29.460 -1.247 0.000 0.775 62 W HN -0.036 nan 8.180 nan 0.000 0.794 63 W N 0.678 122.109 121.300 0.219 0.000 2.872 63 W HA 0.300 4.953 4.660 -0.011 0.000 0.266 63 W C 0.835 177.387 176.519 0.056 0.000 1.276 63 W CA 0.128 57.546 57.345 0.122 0.000 1.471 63 W CB -0.227 29.296 29.460 0.104 0.000 1.071 63 W HN -0.263 nan 8.180 nan 0.000 0.619 64 c N -0.831 117.887 118.600 0.196 0.000 3.291 64 c HA 0.671 5.234 4.570 -0.011 0.000 0.316 64 c C -0.736 173.354 174.090 0.001 0.000 1.391 64 c CA -1.387 54.988 56.329 0.076 0.000 1.394 64 c CB 1.071 43.598 42.510 0.030 0.000 1.744 64 c HN 0.162 nan 8.230 nan 0.000 0.461 65 N N 0.645 119.319 118.700 -0.042 0.000 2.424 65 N HA 0.493 5.227 4.740 -0.011 0.000 0.271 65 N C -0.020 175.434 175.510 -0.092 0.000 0.985 65 N CA -0.118 52.900 53.050 -0.053 0.000 0.921 65 N CB 1.123 39.587 38.487 -0.039 0.000 1.149 65 N HN 0.842 nan 8.380 nan 0.000 0.492 66 D N 2.302 122.662 120.400 -0.067 0.000 2.431 66 D HA 0.187 4.821 4.640 -0.011 0.000 0.213 66 D C 1.020 177.314 176.300 -0.010 0.000 1.130 66 D CA 0.100 54.064 54.000 -0.061 0.000 0.834 66 D CB -0.399 40.406 40.800 0.009 0.000 0.985 66 D HN 0.719 nan 8.370 nan 0.000 0.504 67 G N 2.137 110.927 108.800 -0.017 0.000 2.166 67 G HA2 -0.379 3.575 3.960 -0.011 0.000 0.260 67 G HA3 -0.379 3.575 3.960 -0.011 0.000 0.260 67 G C 0.762 175.660 174.900 -0.002 0.000 0.986 67 G CA 0.603 45.697 45.100 -0.011 0.000 0.683 67 G HN 0.683 nan 8.290 nan 0.000 0.527 68 R N -1.554 118.950 120.500 0.006 0.000 2.534 68 R HA 0.343 4.676 4.340 -0.011 0.000 0.438 68 R C -0.302 175.996 176.300 -0.004 0.000 0.913 68 R CA 0.251 56.355 56.100 0.007 0.000 1.130 68 R CB -0.114 30.201 30.300 0.025 0.000 1.611 68 R HN 0.148 nan 8.270 nan 0.000 0.571 69 T N 2.717 117.259 114.554 -0.021 0.000 3.331 69 T HA 0.322 4.666 4.350 -0.011 0.000 0.381 69 T C -2.656 171.999 174.700 -0.075 0.000 1.656 69 T CA -1.434 60.636 62.100 -0.050 0.000 1.453 69 T CB 1.329 70.161 68.868 -0.060 0.000 1.066 69 T HN 0.031 nan 8.240 nan 0.000 0.655 70 P HA 0.135 nan 4.420 nan 0.000 0.257 70 P C 1.114 178.358 177.300 -0.093 0.000 1.162 70 P CA 1.142 64.202 63.100 -0.066 0.000 0.762 70 P CB 0.051 31.719 31.700 -0.054 0.000 0.753 71 G N 2.142 110.887 108.800 -0.091 0.000 2.160 71 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.251 71 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.251 71 G C 0.429 175.229 174.900 -0.167 0.000 1.008 71 G CA 0.305 45.339 45.100 -0.110 0.000 0.724 71 G HN 0.741 nan 8.290 nan 0.000 0.514 72 S N -1.385 114.207 115.700 -0.180 0.000 2.671 72 S HA 0.707 5.171 4.470 -0.011 0.000 0.272 72 S C 1.209 175.691 174.600 -0.197 0.000 1.174 72 S CA -0.144 57.898 58.200 -0.263 0.000 1.004 72 S CB 1.454 64.513 63.200 -0.235 0.000 1.077 72 S HN 0.310 nan 8.310 nan 0.000 0.553 73 R N -0.208 120.168 120.500 -0.206 0.000 2.316 73 R HA 0.235 4.569 4.340 -0.011 0.000 0.201 73 R C -0.158 176.107 176.300 -0.058 0.000 0.888 73 R CA 0.221 56.255 56.100 -0.110 0.000 1.041 73 R CB -0.381 29.876 30.300 -0.072 0.000 1.115 73 R HN 0.763 nan 8.270 nan 0.000 0.559 74 N N 1.490 120.166 118.700 -0.040 0.000 2.705 74 N HA -0.176 4.558 4.740 -0.011 0.000 0.255 74 N C 0.247 175.794 175.510 0.061 0.000 1.008 74 N CA 0.198 53.261 53.050 0.023 0.000 0.742 74 N CB -1.153 37.339 38.487 0.008 0.000 0.906 74 N HN 0.251 nan 8.380 nan 0.000 0.541 75 L N -1.510 119.762 121.223 0.082 0.000 2.362 75 L HA -0.083 4.251 4.340 -0.011 0.000 0.219 75 L C 1.928 178.943 176.870 0.242 0.000 1.134 75 L CA 0.933 55.859 54.840 0.144 0.000 0.807 75 L CB -0.098 42.013 42.059 0.086 0.000 0.927 75 L HN 0.468 nan 8.230 nan 0.000 0.447 76 c N 0.018 118.782 118.600 0.273 0.000 2.697 76 c HA 0.139 4.703 4.570 -0.011 0.000 0.267 76 c C 0.883 175.035 174.090 0.104 0.000 1.278 76 c CA -0.694 55.751 56.329 0.194 0.000 1.708 76 c CB -1.432 41.193 42.510 0.192 0.000 1.860 76 c HN 0.608 nan 8.230 nan 0.000 0.589 77 N N 1.885 120.638 118.700 0.088 0.000 2.714 77 N HA -0.191 4.543 4.740 -0.011 0.000 0.253 77 N C -0.587 174.940 175.510 0.029 0.000 1.024 77 N CA 1.452 54.530 53.050 0.047 0.000 0.726 77 N CB -1.426 37.085 38.487 0.040 0.000 0.908 77 N HN 0.745 nan 8.380 nan 0.000 0.542 78 I N -4.422 116.163 120.570 0.024 0.000 2.918 78 I HA 0.609 4.773 4.170 -0.011 0.000 0.301 78 I C -2.872 173.230 176.117 -0.026 0.000 1.312 78 I CA -2.287 59.013 61.300 -0.000 0.000 1.007 78 I CB 2.868 40.869 38.000 0.000 0.000 1.281 78 I HN -0.293 nan 8.210 nan 0.000 0.440 79 P HA 0.188 nan 4.420 nan 0.000 0.280 79 P C 0.471 177.681 177.300 -0.150 0.000 1.244 79 P CA -0.249 62.798 63.100 -0.088 0.000 0.784 79 P CB 1.520 33.179 31.700 -0.069 0.000 0.913 80 c N 1.801 120.233 118.600 -0.280 0.000 2.403 80 c HA -0.143 4.421 4.570 -0.011 0.000 0.279 80 c C 2.921 176.744 174.090 -0.445 0.000 1.269 80 c CA 1.867 57.873 56.329 -0.538 0.000 1.774 80 c CB -1.956 39.790 42.510 -1.274 0.000 1.993 80 c HN 0.701 nan 8.230 nan 0.000 0.496 81 S N 1.865 117.396 115.700 -0.281 0.000 2.419 81 S HA -0.099 4.364 4.470 -0.011 0.000 0.233 81 S C 1.903 176.472 174.600 -0.052 0.000 1.016 81 S CA 1.273 59.404 58.200 -0.114 0.000 0.974 81 S CB -0.501 62.664 63.200 -0.058 0.000 0.786 81 S HN 0.671 nan 8.310 nan 0.000 0.492 82 A N 1.737 124.519 122.820 -0.064 0.000 2.070 82 A HA 0.215 4.528 4.320 -0.011 0.000 0.220 82 A C 2.086 179.662 177.584 -0.012 0.000 1.159 82 A CA 0.984 53.003 52.037 -0.030 0.000 0.656 82 A CB -0.731 18.249 19.000 -0.033 0.000 0.800 82 A HN 0.586 nan 8.150 nan 0.000 0.453 83 L N -0.852 120.364 121.223 -0.011 0.000 2.610 83 L HA 0.073 4.406 4.340 -0.011 0.000 0.232 83 L C 1.315 178.232 176.870 0.078 0.000 1.149 83 L CA 0.195 55.055 54.840 0.035 0.000 0.872 83 L CB -0.192 41.908 42.059 0.068 0.000 0.992 83 L HN 0.334 nan 8.230 nan 0.000 0.447 84 L N -1.691 119.579 121.223 0.078 0.000 2.640 84 L HA 0.162 4.496 4.340 -0.011 0.000 0.230 84 L C 1.264 178.182 176.870 0.081 0.000 1.123 84 L CA -0.181 54.721 54.840 0.103 0.000 0.900 84 L CB 0.175 42.307 42.059 0.122 0.000 1.146 84 L HN 0.057 nan 8.230 nan 0.000 0.484 85 S N 0.081 115.817 115.700 0.059 0.000 2.579 85 S HA -0.001 4.463 4.470 -0.011 0.000 0.275 85 S C 1.540 176.190 174.600 0.084 0.000 1.345 85 S CA 0.154 58.386 58.200 0.053 0.000 1.031 85 S CB 1.028 64.247 63.200 0.032 0.000 0.892 85 S HN 0.411 nan 8.310 nan 0.000 0.529 86 S N 1.918 117.661 115.700 0.071 0.000 2.474 86 S HA -0.037 4.426 4.470 -0.011 0.000 0.235 86 S C 0.439 175.130 174.600 0.153 0.000 0.997 86 S CA 0.362 58.612 58.200 0.084 0.000 0.949 86 S CB -0.228 62.969 63.200 -0.004 0.000 0.766 86 S HN 0.771 nan 8.310 nan 0.000 0.517 87 D N 2.045 122.508 120.400 0.105 0.000 2.347 87 D HA 0.188 4.821 4.640 -0.011 0.000 0.235 87 D C 1.076 177.403 176.300 0.044 0.000 1.149 87 D CA -0.599 53.459 54.000 0.098 0.000 0.850 87 D CB 0.865 41.697 40.800 0.053 0.000 1.061 87 D HN 0.464 nan 8.370 nan 0.000 0.487 88 I N 0.980 121.555 120.570 0.009 0.000 3.564 88 I HA -0.041 4.123 4.170 -0.011 0.000 0.294 88 I C 1.251 177.174 176.117 -0.323 0.000 1.289 88 I CA -0.135 61.075 61.300 -0.151 0.000 1.325 88 I CB -0.240 37.606 38.000 -0.256 0.000 1.039 88 I HN 0.082 nan 8.210 nan 0.000 0.474 89 T N 2.121 116.465 114.554 -0.351 0.000 2.624 89 T HA -0.272 4.072 4.350 -0.011 0.000 0.268 89 T C 2.159 176.698 174.700 -0.269 0.000 1.041 89 T CA 2.325 64.167 62.100 -0.430 0.000 1.159 89 T CB -0.345 68.421 68.868 -0.169 0.000 0.863 89 T HN 0.661 nan 8.240 nan 0.000 0.434 90 A N 1.017 123.745 122.820 -0.154 0.000 1.902 90 A HA -0.097 4.217 4.320 -0.011 0.000 0.217 90 A C 2.645 180.158 177.584 -0.118 0.000 1.181 90 A CA 2.035 54.008 52.037 -0.106 0.000 0.623 90 A CB -0.896 18.069 19.000 -0.057 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.575 115.048 115.700 -0.128 0.000 2.368 91 S HA -0.123 4.341 4.470 -0.011 0.000 0.225 91 S C 1.906 176.392 174.600 -0.189 0.000 1.030 91 S CA 1.439 59.572 58.200 -0.112 0.000 0.999 91 S CB -0.392 62.753 63.200 -0.092 0.000 0.844 91 S HN 0.356 nan 8.310 nan 0.000 0.459 92 V N 2.525 122.262 119.914 -0.296 0.000 2.358 92 V HA -0.197 3.916 4.120 -0.011 0.000 0.246 92 V C 1.813 177.692 176.094 -0.358 0.000 1.047 92 V CA 1.744 63.806 62.300 -0.397 0.000 1.035 92 V CB -0.930 30.594 31.823 -0.498 0.000 0.658 92 V HN 0.510 nan 8.190 nan 0.000 0.452 93 N N -0.909 117.630 118.700 -0.268 0.000 2.188 93 N HA -0.203 4.531 4.740 -0.011 0.000 0.184 93 N C 1.892 177.298 175.510 -0.172 0.000 1.018 93 N CA 1.451 54.375 53.050 -0.210 0.000 0.858 93 N CB -0.281 38.127 38.487 -0.131 0.000 0.989 93 N HN 0.504 nan 8.380 nan 0.000 0.426 94 c N 0.832 119.347 118.600 -0.141 0.000 2.466 94 c HA 0.148 4.711 4.570 -0.011 0.000 0.278 94 c C 2.875 176.850 174.090 -0.192 0.000 1.288 94 c CA 0.775 57.034 56.329 -0.117 0.000 1.722 94 c CB -1.116 41.358 42.510 -0.060 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.367 123.096 122.820 -0.152 0.000 1.933 95 A HA -0.182 4.131 4.320 -0.011 0.000 0.218 95 A C 2.204 179.743 177.584 -0.075 0.000 1.175 95 A CA 1.761 53.792 52.037 -0.010 0.000 0.628 95 A CB -0.592 18.369 19.000 -0.065 0.000 0.814 95 A HN 0.758 nan 8.150 nan 0.000 0.444 96 K N -0.179 120.047 120.400 -0.290 0.000 2.103 96 K HA -0.153 4.160 4.320 -0.011 0.000 0.207 96 K C 2.013 178.599 176.600 -0.024 0.000 1.048 96 K CA 1.623 57.697 56.287 -0.355 0.000 0.930 96 K CB -0.147 31.970 32.500 -0.639 0.000 0.716 96 K HN 0.463 nan 8.250 nan 0.000 0.444 97 K N 0.602 120.956 120.400 -0.077 0.000 2.062 97 K HA -0.034 4.279 4.320 -0.011 0.000 0.205 97 K C 2.172 178.700 176.600 -0.120 0.000 1.051 97 K CA 1.004 57.277 56.287 -0.023 0.000 0.941 97 K CB -0.112 32.391 32.500 0.005 0.000 0.719 97 K HN 0.093 nan 8.250 nan 0.000 0.440 98 I N 0.778 121.095 120.570 -0.420 0.000 2.127 98 I HA -0.271 3.893 4.170 -0.011 0.000 0.241 98 I C 2.398 178.401 176.117 -0.190 0.000 1.075 98 I CA 1.045 61.939 61.300 -0.678 0.000 1.334 98 I CB -0.367 37.012 38.000 -1.036 0.000 1.040 98 I HN -0.030 nan 8.210 nan 0.000 0.405 99 V N 0.063 120.030 119.914 0.088 0.000 2.720 99 V HA -0.210 3.903 4.120 -0.011 0.000 0.256 99 V C 2.122 178.317 176.094 0.169 0.000 1.082 99 V CA 2.145 64.565 62.300 0.200 0.000 1.101 99 V CB -0.124 31.951 31.823 0.419 0.000 0.693 99 V HN 0.385 nan 8.190 nan 0.000 0.479 100 S N -0.681 115.119 115.700 0.166 0.000 2.575 100 S HA -0.011 4.453 4.470 -0.011 0.000 0.215 100 S C 1.286 175.944 174.600 0.097 0.000 0.966 100 S CA 0.589 58.874 58.200 0.143 0.000 0.911 100 S CB -0.097 63.206 63.200 0.172 0.000 0.780 100 S HN 0.739 nan 8.310 nan 0.000 0.514 101 D N 1.064 121.513 120.400 0.082 0.000 2.371 101 D HA 0.137 4.770 4.640 -0.011 0.000 0.234 101 D C 1.430 177.759 176.300 0.048 0.000 1.049 101 D CA 0.856 54.910 54.000 0.090 0.000 0.907 101 D CB -0.412 40.482 40.800 0.156 0.000 0.891 101 D HN 0.410 nan 8.370 nan 0.000 0.531 102 G N 0.108 108.936 108.800 0.046 0.000 2.254 102 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.225 102 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.225 102 G C 1.026 175.946 174.900 0.034 0.000 1.003 102 G CA 0.133 45.254 45.100 0.034 0.000 0.622 102 G HN 0.423 nan 8.290 nan 0.000 0.507 103 N N 1.615 120.328 118.700 0.022 0.000 2.203 103 N HA 0.345 5.078 4.740 -0.011 0.000 0.207 103 N C 1.548 177.082 175.510 0.041 0.000 1.130 103 N CA 0.966 54.032 53.050 0.027 0.000 0.861 103 N CB 1.255 39.739 38.487 -0.005 0.000 1.005 103 N HN 1.218 nan 8.380 nan 0.000 0.507 104 G N 2.292 111.121 108.800 0.049 0.000 2.574 104 G HA2 -0.351 3.602 3.960 -0.011 0.000 0.282 104 G HA3 -0.351 3.602 3.960 -0.011 0.000 0.282 104 G C 0.691 175.459 174.900 -0.219 0.000 1.257 104 G CA 0.234 45.349 45.100 0.024 0.000 0.956 104 G HN 0.225 nan 8.290 nan 0.000 0.560 105 M N 1.536 120.710 119.600 -0.711 0.000 2.659 105 M HA 0.031 4.505 4.480 -0.011 0.000 0.243 105 M C 1.924 178.097 176.300 -0.213 0.000 1.111 105 M CA 0.453 55.234 55.300 -0.864 0.000 1.070 105 M CB -0.367 30.774 32.600 -2.431 0.000 1.525 105 M HN 0.457 nan 8.290 nan 0.000 0.517 106 N N 1.060 119.783 118.700 0.039 0.000 2.520 106 N HA -0.061 4.672 4.740 -0.011 0.000 0.185 106 N C 1.615 177.188 175.510 0.104 0.000 1.068 106 N CA 0.955 54.159 53.050 0.256 0.000 0.911 106 N CB -0.001 38.611 38.487 0.208 0.000 0.961 106 N HN 0.363 nan 8.380 nan 0.000 0.446 107 A N 0.123 122.896 122.820 -0.079 0.000 2.070 107 A HA -0.102 4.212 4.320 -0.011 0.000 0.220 107 A C 0.628 177.995 177.584 -0.362 0.000 1.159 107 A CA 0.510 52.358 52.037 -0.315 0.000 0.656 107 A CB -0.196 18.404 19.000 -0.666 0.000 0.800 107 A HN 0.279 nan 8.150 nan 0.000 0.453 108 W N -0.141 121.168 121.300 0.015 0.000 2.283 108 W HA 0.358 5.012 4.660 -0.011 0.000 0.317 108 W C 1.040 177.648 176.519 0.148 0.000 1.042 108 W CA -0.789 56.596 57.345 0.068 0.000 1.348 108 W CB 1.112 30.587 29.460 0.024 0.000 1.216 108 W HN 0.036 nan 8.180 nan 0.000 0.404 109 V N 4.787 124.840 119.914 0.232 0.000 2.407 109 V HA -0.280 3.834 4.120 -0.011 0.000 0.248 109 V C 2.000 178.190 176.094 0.159 0.000 1.055 109 V CA 2.906 65.306 62.300 0.167 0.000 1.049 109 V CB -0.259 31.622 31.823 0.097 0.000 0.662 109 V HN 0.578 nan 8.190 nan 0.000 0.455 110 A N -1.277 121.661 122.820 0.197 0.000 1.969 110 A HA -0.230 4.083 4.320 -0.011 0.000 0.218 110 A C 1.905 179.576 177.584 0.146 0.000 1.169 110 A CA 1.710 53.830 52.037 0.140 0.000 0.635 110 A CB -0.927 18.185 19.000 0.187 0.000 0.810 110 A HN 0.864 nan 8.150 nan 0.000 0.445 111 W N 0.698 122.050 121.300 0.087 0.000 2.378 111 W HA -0.110 4.543 4.660 -0.012 0.000 0.313 111 W C 2.345 178.880 176.519 0.025 0.000 1.197 111 W CA 1.773 59.137 57.345 0.032 0.000 1.304 111 W CB -0.185 29.269 29.460 -0.009 0.000 1.148 111 W HN 0.191 nan 8.180 nan 0.000 0.494 112 R N 0.008 120.553 120.500 0.074 0.000 2.083 112 R HA -0.195 4.139 4.340 -0.011 0.000 0.237 112 R C 1.799 177.959 176.300 -0.233 0.000 1.137 112 R CA 1.781 57.794 56.100 -0.145 0.000 0.951 112 R CB -0.818 29.528 30.300 0.078 0.000 0.851 112 R HN 0.256 nan 8.270 nan 0.000 0.434 113 N N 0.192 118.812 118.700 -0.134 0.000 2.354 113 N HA -0.061 4.673 4.740 -0.011 0.000 0.179 113 N C 1.173 176.558 175.510 -0.209 0.000 1.021 113 N CA 1.058 54.020 53.050 -0.147 0.000 0.887 113 N CB 0.159 38.587 38.487 -0.097 0.000 0.974 113 N HN 0.276 nan 8.380 nan 0.000 0.437 114 R N -1.734 118.612 120.500 -0.256 0.000 2.521 114 R HA 0.347 4.680 4.340 -0.011 0.000 0.289 114 R C 0.926 177.113 176.300 -0.188 0.000 0.936 114 R CA -0.031 55.883 56.100 -0.311 0.000 1.089 114 R CB 0.439 30.347 30.300 -0.653 0.000 1.348 114 R HN 0.108 nan 8.270 nan 0.000 0.536 115 c N 0.515 118.945 118.600 -0.283 0.000 2.426 115 c HA 0.190 4.754 4.570 -0.011 0.000 0.436 115 c C 0.978 174.781 174.090 -0.478 0.000 1.380 115 c CA -0.396 55.771 56.329 -0.270 0.000 2.446 115 c CB 0.108 42.440 42.510 -0.296 0.000 2.794 115 c HN 0.268 nan 8.230 nan 0.000 0.559 116 K N 1.295 121.089 120.400 -1.010 0.000 2.466 116 K HA 0.289 4.603 4.320 -0.011 0.000 0.278 116 K C 1.074 177.459 176.600 -0.360 0.000 1.048 116 K CA 1.274 57.018 56.287 -0.906 0.000 1.088 116 K CB -0.236 31.545 32.500 -1.197 0.000 0.884 116 K HN 0.696 nan 8.250 nan 0.000 0.478 117 G N 2.516 111.212 108.800 -0.174 0.000 2.159 117 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.256 117 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.256 117 G C 0.125 175.000 174.900 -0.043 0.000 0.977 117 G CA 0.594 45.645 45.100 -0.081 0.000 0.652 117 G HN 0.825 nan 8.290 nan 0.000 0.531 118 T N -2.585 111.955 114.554 -0.024 0.000 2.937 118 T HA 0.566 4.910 4.350 -0.011 0.000 0.283 118 T C -0.194 174.547 174.700 0.068 0.000 1.012 118 T CA 0.139 62.255 62.100 0.027 0.000 0.997 118 T CB 2.114 71.019 68.868 0.062 0.000 1.136 118 T HN 0.069 nan 8.240 nan 0.000 0.551 119 D N 1.144 121.586 120.400 0.070 0.000 2.498 119 D HA 0.144 4.778 4.640 -0.011 0.000 0.229 119 D C 1.583 177.964 176.300 0.134 0.000 1.188 119 D CA -0.305 53.738 54.000 0.072 0.000 1.028 119 D CB -0.295 40.523 40.800 0.030 0.000 1.087 119 D HN 0.529 nan 8.370 nan 0.000 0.510 120 V N 1.130 121.163 119.914 0.199 0.000 3.078 120 V HA -0.209 3.905 4.120 -0.011 0.000 0.265 120 V C 1.611 177.892 176.094 0.312 0.000 1.122 120 V CA 1.129 63.636 62.300 0.345 0.000 1.141 120 V CB -0.811 31.194 31.823 0.303 0.000 0.735 120 V HN 0.289 nan 8.190 nan 0.000 0.498 121 Q N 1.585 121.490 119.800 0.175 0.000 2.297 121 Q HA 0.188 4.522 4.340 -0.011 0.000 0.204 121 Q C 2.370 178.423 176.000 0.088 0.000 0.962 121 Q CA 1.557 57.440 55.803 0.133 0.000 0.879 121 Q CB -0.643 28.144 28.738 0.082 0.000 0.947 121 Q HN 0.724 nan 8.270 nan 0.000 0.462 122 A N -0.060 122.765 122.820 0.010 0.000 1.978 122 A HA -0.179 4.134 4.320 -0.011 0.000 0.220 122 A C 1.383 178.849 177.584 -0.197 0.000 1.170 122 A CA 1.052 53.003 52.037 -0.144 0.000 0.636 122 A CB -0.930 17.905 19.000 -0.275 0.000 0.810 122 A HN 0.585 nan 8.150 nan 0.000 0.448 123 W N 0.157 121.495 121.300 0.063 0.000 2.465 123 W HA 0.020 4.672 4.660 -0.013 0.000 0.268 123 W C 1.621 178.174 176.519 0.056 0.000 1.242 123 W CA 0.973 58.360 57.345 0.070 0.000 1.248 123 W CB -0.123 29.388 29.460 0.086 0.000 1.118 123 W HN 0.497 nan 8.180 nan 0.000 0.587 124 I N -2.102 118.599 120.570 0.219 0.000 4.009 124 I HA 0.362 4.526 4.170 -0.011 0.000 0.331 124 I C 0.782 176.944 176.117 0.076 0.000 1.462 124 I CA -0.669 60.716 61.300 0.140 0.000 1.117 124 I CB -0.348 37.730 38.000 0.129 0.000 1.091 124 I HN -0.323 nan 8.210 nan 0.000 0.410 125 R N 1.993 122.520 120.500 0.046 0.000 2.489 125 R HA 0.376 4.710 4.340 -0.011 0.000 0.287 125 R C 1.312 177.618 176.300 0.010 0.000 1.053 125 R CA 1.550 57.658 56.100 0.013 0.000 1.036 125 R CB 0.486 30.771 30.300 -0.024 0.000 0.966 125 R HN 0.559 nan 8.270 nan 0.000 0.432 126 G N 2.520 111.326 108.800 0.010 0.000 2.241 126 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.244 126 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.244 126 G C 0.089 174.998 174.900 0.014 0.000 0.998 126 G CA 0.076 45.181 45.100 0.009 0.000 0.621 126 G HN 0.694 nan 8.290 nan 0.000 0.519 127 c N 1.372 119.985 118.600 0.022 0.000 2.605 127 c HA 0.598 5.162 4.570 -0.011 0.000 0.404 127 c C 1.178 175.278 174.090 0.017 0.000 1.284 127 c CA -0.468 55.873 56.329 0.021 0.000 2.199 127 c CB 0.527 43.054 42.510 0.028 0.000 2.647 127 c HN 0.467 nan 8.230 nan 0.000 0.604 128 R N 2.355 122.862 120.500 0.012 0.000 2.825 128 R HA 0.459 4.793 4.340 -0.011 0.000 0.261 128 R C -0.567 175.738 176.300 0.008 0.000 1.341 128 R CA -0.041 56.064 56.100 0.009 0.000 1.353 128 R CB 0.061 30.364 30.300 0.006 0.000 1.191 128 R HN 0.619 nan 8.270 nan 0.000 0.590 129 L N 0.000 121.230 121.223 0.011 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 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502