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 1vfb_1_C 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 0.000 176.565 176.600 -0.058 0.000 0.988 1 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 1 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 2 V N 5.421 125.300 119.914 -0.058 0.000 2.370 2 V HA 0.574 nan 4.120 nan 0.000 0.283 2 V C -0.729 175.359 176.094 -0.009 0.000 1.023 2 V CA -0.920 61.414 62.300 0.057 0.000 0.857 2 V CB 0.189 32.057 31.823 0.076 0.000 0.985 2 V HN 0.264 8.397 8.190 -0.095 0.000 0.443 3 F N 6.492 126.442 119.950 0.000 0.000 2.380 3 F HA 0.172 nan 4.527 nan 0.000 0.325 3 F C 0.674 176.342 175.800 -0.220 0.000 1.136 3 F CA -0.164 57.762 58.000 -0.124 0.000 1.171 3 F CB 1.730 40.601 39.000 -0.215 0.000 1.230 3 F HN 0.438 8.992 8.300 0.423 0.000 0.554 4 G N 0.175 108.973 108.800 -0.003 0.000 2.476 4 G HA2 0.301 nan 3.960 nan 0.000 0.286 4 G HA3 0.301 nan 3.960 nan 0.000 0.286 4 G C -0.874 173.834 174.900 -0.320 0.000 1.177 4 G CA -1.193 43.845 45.100 -0.104 0.000 0.870 4 G HN -0.110 8.442 8.290 0.080 -0.214 0.528 5 R N 0.058 120.359 120.500 -0.332 0.000 2.091 5 R HA -0.281 nan 4.340 nan 0.000 0.238 5 R C 1.847 178.061 176.300 -0.143 0.000 1.136 5 R CA 3.231 59.132 56.100 -0.333 0.000 0.959 5 R CB -0.345 30.017 30.300 0.104 0.000 0.856 5 R HN 0.552 8.737 8.270 -0.142 0.000 0.437 6 c N -1.542 117.030 118.600 -0.046 0.000 2.446 6 c HA -0.217 nan 4.570 nan 0.000 0.277 6 c C 2.387 176.467 174.090 -0.018 0.000 1.275 6 c CA 3.265 59.588 56.329 -0.011 0.000 1.727 6 c CB -1.577 40.940 42.510 0.011 0.000 2.010 6 c HN 0.481 8.693 8.230 -0.030 0.000 0.486 7 E N 0.684 120.885 120.200 0.002 0.000 2.051 7 E HA -0.298 nan 4.350 nan 0.000 0.192 7 E C 1.863 178.476 176.600 0.021 0.000 0.991 7 E CA 2.913 59.358 56.400 0.074 0.000 0.799 7 E CB -0.322 29.472 29.700 0.156 0.000 0.748 7 E HN -0.536 7.823 8.360 -0.001 0.000 0.449 8 L N -0.263 120.872 121.223 -0.147 0.000 2.017 8 L HA -0.367 nan 4.340 nan 0.000 0.208 8 L C 1.615 178.313 176.870 -0.287 0.000 1.073 8 L CA 3.097 57.633 54.840 -0.506 0.000 0.745 8 L CB -0.509 41.154 42.059 -0.660 0.000 0.894 8 L HN -0.198 7.959 8.230 -0.121 0.000 0.432 9 A N -1.607 121.117 122.820 -0.159 0.000 1.892 9 A HA -0.486 nan 4.320 nan 0.000 0.218 9 A C 1.907 179.461 177.584 -0.051 0.000 1.188 9 A CA 3.313 55.309 52.037 -0.068 0.000 0.631 9 A CB -1.124 17.875 19.000 -0.003 0.000 0.822 9 A HN 0.234 8.285 8.150 -0.164 0.000 0.447 10 A N -2.449 120.350 122.820 -0.035 0.000 1.902 10 A HA -0.306 nan 4.320 nan 0.000 0.217 10 A C 1.866 179.442 177.584 -0.013 0.000 1.181 10 A CA 2.895 54.924 52.037 -0.012 0.000 0.623 10 A CB -0.671 18.333 19.000 0.007 0.000 0.818 10 A HN 0.101 8.231 8.150 -0.033 0.000 0.443 11 A N -1.646 121.155 122.820 -0.033 0.000 1.930 11 A HA -0.286 nan 4.320 nan 0.000 0.217 11 A C 2.136 179.717 177.584 -0.005 0.000 1.175 11 A CA 2.989 55.026 52.037 0.000 0.000 0.627 11 A CB -0.756 18.197 19.000 -0.078 0.000 0.815 11 A HN -0.159 7.954 8.150 -0.062 0.000 0.443 12 M N -1.645 117.879 119.600 -0.127 0.000 2.175 12 M HA -0.424 nan 4.480 nan 0.000 0.264 12 M C 1.997 178.228 176.300 -0.115 0.000 1.063 12 M CA 4.114 59.310 55.300 -0.172 0.000 1.119 12 M CB 0.046 32.519 32.600 -0.212 0.000 1.377 12 M HN 0.184 8.379 8.290 -0.159 0.000 0.415 13 K N -0.191 120.170 120.400 -0.065 0.000 2.057 13 K HA -0.341 nan 4.320 nan 0.000 0.206 13 K C 2.790 179.364 176.600 -0.044 0.000 1.050 13 K CA 3.380 59.640 56.287 -0.045 0.000 0.935 13 K CB -0.201 32.289 32.500 -0.016 0.000 0.715 13 K HN 0.048 8.265 8.250 -0.055 0.000 0.439 14 R N -2.248 118.236 120.500 -0.027 0.000 2.127 14 R HA -0.263 nan 4.340 nan 0.000 0.238 14 R C 2.044 178.244 176.300 -0.166 0.000 1.134 14 R CA 2.629 58.681 56.100 -0.080 0.000 0.975 14 R CB -0.006 30.247 30.300 -0.078 0.000 0.865 14 R HN -0.309 7.957 8.270 -0.007 0.000 0.447 15 H N -3.668 115.316 119.070 -0.144 0.000 2.567 15 H HA 0.137 nan 4.556 nan 0.000 0.294 15 H C -0.440 174.756 175.328 -0.221 0.000 1.050 15 H CA -0.240 55.704 56.048 -0.174 0.000 1.168 15 H CB -0.806 28.835 29.762 -0.201 0.000 1.422 15 H HN -0.659 7.562 8.280 0.121 0.131 0.562 16 G N -1.693 107.038 108.800 -0.115 0.000 2.147 16 G HA2 -0.413 nan 3.960 nan 0.000 0.244 16 G HA3 -0.413 nan 3.960 nan 0.000 0.244 16 G C -0.119 174.661 174.900 -0.201 0.000 1.005 16 G CA 1.330 46.352 45.100 -0.130 0.000 0.713 16 G HN -0.127 7.931 8.290 -0.093 0.176 0.515 17 L N -2.780 118.263 121.223 -0.299 0.000 2.509 17 L HA -0.008 nan 4.340 nan 0.000 0.222 17 L C -0.092 176.680 176.870 -0.163 0.000 1.123 17 L CA 0.184 54.725 54.840 -0.499 0.000 0.856 17 L CB 0.564 42.029 42.059 -0.990 0.000 0.985 17 L HN -0.619 7.462 8.230 -0.248 0.000 0.456 18 D N -0.728 119.658 120.400 -0.022 0.000 2.346 18 D HA -0.167 nan 4.640 nan 0.000 0.260 18 D C 0.226 176.623 176.300 0.162 0.000 1.252 18 D CA 1.189 55.251 54.000 0.104 0.000 0.895 18 D CB -0.341 40.498 40.800 0.066 0.000 1.097 18 D HN -0.395 7.898 8.370 -0.055 0.044 0.489 19 N N 4.007 122.861 118.700 0.256 0.000 2.829 19 N HA -0.422 nan 4.740 nan 0.000 0.250 19 N C -1.171 174.487 175.510 0.246 0.000 1.090 19 N CA 1.275 54.461 53.050 0.226 0.000 0.781 19 N CB -0.532 38.032 38.487 0.128 0.000 1.124 19 N HN 0.206 8.797 8.380 0.353 0.000 0.559 20 Y N 1.713 122.144 120.300 0.219 0.000 2.569 20 Y HA -0.200 nan 4.550 nan 0.000 0.332 20 Y C 0.157 176.247 175.900 0.317 0.000 1.120 20 Y CA 1.433 59.645 58.100 0.186 0.000 1.416 20 Y CB 0.365 38.870 38.460 0.075 0.000 1.210 20 Y HN -0.469 8.081 8.280 0.491 0.024 0.528 21 R N 5.846 126.126 120.500 -0.365 0.000 3.516 21 R HA -0.465 nan 4.340 nan 0.000 0.271 21 R C -0.045 176.158 176.300 -0.162 0.000 1.098 21 R CA 0.435 56.367 56.100 -0.279 0.000 0.732 21 R CB -3.326 26.803 30.300 -0.285 0.000 1.152 21 R HN 0.819 8.832 8.270 -0.428 0.000 0.455 22 G N -6.385 102.368 108.800 -0.079 0.000 2.179 22 G HA2 -0.388 nan 3.960 nan 0.000 0.260 22 G HA3 -0.388 nan 3.960 nan 0.000 0.260 22 G C -0.546 174.284 174.900 -0.117 0.000 0.977 22 G CA 0.213 45.242 45.100 -0.118 0.000 0.641 22 G HN 0.010 8.196 8.290 -0.019 0.092 0.533 23 Y N 1.979 122.340 120.300 0.102 0.000 2.365 23 Y HA 0.018 nan 4.550 nan 0.000 0.340 23 Y C -0.852 175.184 175.900 0.228 0.000 1.016 23 Y CA -1.031 57.136 58.100 0.112 0.000 1.196 23 Y CB 0.443 38.926 38.460 0.038 0.000 1.167 23 Y HN -0.354 7.926 8.280 0.296 0.177 0.509 24 S N 3.910 119.801 115.700 0.318 0.000 2.585 24 S HA -0.003 nan 4.470 nan 0.000 0.273 24 S C 1.102 175.917 174.600 0.358 0.000 1.339 24 S CA -0.310 58.056 58.200 0.278 0.000 1.028 24 S CB 1.050 64.369 63.200 0.198 0.000 0.906 24 S HN 0.189 8.668 8.310 0.281 0.000 0.528 25 L N 3.469 124.891 121.223 0.332 0.000 2.089 25 L HA -0.333 nan 4.340 nan 0.000 0.213 25 L C 1.540 178.610 176.870 0.333 0.000 1.079 25 L CA 3.027 58.084 54.840 0.362 0.000 0.758 25 L CB -0.290 41.887 42.059 0.197 0.000 0.891 25 L HN -0.157 8.417 8.230 0.260 -0.188 0.433 26 G N -4.712 104.244 108.800 0.261 0.000 2.462 26 G HA2 -0.448 nan 3.960 nan 0.000 0.220 26 G HA3 -0.448 nan 3.960 nan 0.000 0.220 26 G C 1.230 176.260 174.900 0.217 0.000 1.121 26 G CA 1.956 47.216 45.100 0.267 0.000 0.758 26 G HN 0.164 8.564 8.290 0.244 0.036 0.559 27 N N 2.132 120.927 118.700 0.157 0.000 2.069 27 N HA -0.308 nan 4.740 nan 0.000 0.191 27 N C 2.026 177.433 175.510 -0.173 0.000 1.031 27 N CA 3.712 56.783 53.050 0.035 0.000 0.852 27 N CB -0.225 38.121 38.487 -0.235 0.000 1.018 27 N HN -0.394 8.051 8.380 0.183 0.046 0.423 28 W N -1.282 119.962 121.300 -0.094 0.000 2.388 28 W HA -0.207 nan 4.660 nan 0.000 0.294 28 W C 2.184 178.581 176.519 -0.203 0.000 1.212 28 W CA 3.640 60.846 57.345 -0.233 0.000 1.271 28 W CB -0.261 29.067 29.460 -0.219 0.000 1.126 28 W HN -0.582 7.604 8.180 0.010 0.000 0.535 29 V N -0.543 119.421 119.914 0.083 0.000 2.453 29 V HA -0.461 nan 4.120 nan 0.000 0.247 29 V C 1.644 177.582 176.094 -0.261 0.000 1.048 29 V CA 4.324 66.617 62.300 -0.013 0.000 1.049 29 V CB -1.012 30.849 31.823 0.064 0.000 0.672 29 V HN -0.478 7.803 8.190 0.152 0.000 0.457 30 c N -0.155 118.236 118.600 -0.348 0.000 2.440 30 c HA -0.332 nan 4.570 nan 0.000 0.278 30 c C 1.522 175.496 174.090 -0.193 0.000 1.295 30 c CA 3.382 59.379 56.329 -0.554 0.000 1.738 30 c CB -2.422 40.004 42.510 -0.141 0.000 1.987 30 c HN 0.094 8.162 8.230 -0.128 0.085 0.492 31 A N -0.081 122.694 122.820 -0.076 0.000 1.877 31 A HA -0.366 nan 4.320 nan 0.000 0.216 31 A C 1.633 179.119 177.584 -0.164 0.000 1.186 31 A CA 3.330 55.320 52.037 -0.079 0.000 0.620 31 A CB -0.829 17.980 19.000 -0.318 0.000 0.822 31 A HN 0.190 8.303 8.150 -0.061 0.000 0.443 32 A N -2.136 120.561 122.820 -0.205 0.000 1.933 32 A HA -0.316 nan 4.320 nan 0.000 0.218 32 A C 1.965 179.335 177.584 -0.356 0.000 1.175 32 A CA 2.952 54.890 52.037 -0.165 0.000 0.628 32 A CB -0.751 18.249 19.000 0.001 0.000 0.814 32 A HN -0.349 7.691 8.150 -0.184 0.000 0.444 33 K N -0.159 119.822 120.400 -0.699 0.000 2.009 33 K HA -0.284 nan 4.320 nan 0.000 0.210 33 K C 2.581 178.706 176.600 -0.791 0.000 1.049 33 K CA 2.380 57.906 56.287 -1.269 0.000 0.929 33 K CB -0.256 31.269 32.500 -1.625 0.000 0.714 33 K HN -0.502 7.409 8.250 -0.565 0.000 0.440 34 F N -3.924 115.808 119.950 -0.362 0.000 2.456 34 F HA -0.109 nan 4.527 nan 0.000 0.298 34 F C 1.507 177.232 175.800 -0.125 0.000 1.104 34 F CA 2.861 60.743 58.000 -0.197 0.000 1.435 34 F CB 0.023 38.944 39.000 -0.133 0.000 1.078 34 F HN -0.346 7.809 8.300 -0.242 0.000 0.546 35 E N -2.334 117.884 120.200 0.031 0.000 2.045 35 E HA 0.013 nan 4.350 nan 0.000 0.190 35 E C 1.253 177.853 176.600 0.001 0.000 0.968 35 E CA 1.903 58.331 56.400 0.046 0.000 0.813 35 E CB 0.877 30.610 29.700 0.055 0.000 0.780 35 E HN -0.123 8.216 8.360 -0.035 0.000 0.455 36 S N -4.626 111.044 115.700 -0.051 0.000 2.559 36 S HA 0.074 nan 4.470 nan 0.000 0.226 36 S C 0.134 174.690 174.600 -0.074 0.000 1.000 36 S CA 0.052 58.235 58.200 -0.028 0.000 0.948 36 S CB 2.372 65.582 63.200 0.018 0.000 0.870 36 S HN -0.282 7.971 8.310 -0.096 0.000 0.497 37 N N 2.758 121.327 118.700 -0.219 0.000 2.727 37 N HA -0.308 nan 4.740 nan 0.000 0.249 37 N C -0.999 174.410 175.510 -0.169 0.000 1.048 37 N CA 1.408 54.256 53.050 -0.337 0.000 0.714 37 N CB -0.991 37.388 38.487 -0.180 0.000 0.959 37 N HN -0.455 7.766 8.380 -0.265 0.000 0.544 38 F N -9.857 110.064 119.950 -0.048 0.000 3.034 38 F HA -0.520 nan 4.527 nan 0.000 0.286 38 F C -1.603 174.253 175.800 0.094 0.000 0.804 38 F CA 0.640 58.648 58.000 0.014 0.000 1.161 38 F CB -2.918 36.108 39.000 0.043 0.000 1.317 38 F HN -0.347 7.797 8.300 -0.213 0.028 0.453 39 N N -0.116 118.702 118.700 0.196 0.000 2.437 39 N HA 0.342 nan 4.740 nan 0.000 0.259 39 N C 1.375 176.974 175.510 0.147 0.000 0.983 39 N CA -1.047 52.095 53.050 0.153 0.000 0.937 39 N CB 1.720 40.260 38.487 0.088 0.000 1.122 39 N HN -0.768 7.549 8.380 0.121 0.136 0.499 40 T N 4.286 118.941 114.554 0.167 0.000 2.962 40 T HA -0.143 nan 4.350 nan 0.000 0.270 40 T C 1.369 176.136 174.700 0.112 0.000 1.088 40 T CA 2.565 64.755 62.100 0.150 0.000 1.127 40 T CB -0.158 68.807 68.868 0.163 0.000 0.883 40 T HN 0.773 9.121 8.240 0.179 0.000 0.493 41 Q N -0.992 118.862 119.800 0.091 0.000 2.246 41 Q HA 0.141 nan 4.340 nan 0.000 0.202 41 Q C -0.107 175.941 176.000 0.079 0.000 0.883 41 Q CA -1.616 54.238 55.803 0.085 0.000 0.952 41 Q CB -0.796 27.980 28.738 0.062 0.000 1.078 41 Q HN -0.215 8.378 8.270 0.085 -0.272 0.493 42 A N 0.902 123.766 122.820 0.073 0.000 2.498 42 A HA -0.055 nan 4.320 nan 0.000 0.239 42 A C -1.309 176.286 177.584 0.019 0.000 1.068 42 A CA 1.345 53.408 52.037 0.044 0.000 0.766 42 A CB 0.752 19.777 19.000 0.041 0.000 1.003 42 A HN -0.634 7.497 8.150 0.085 0.070 0.497 43 T N 1.347 115.880 114.554 -0.034 0.000 2.933 43 T HA 0.319 nan 4.350 nan 0.000 0.305 43 T C -1.460 173.160 174.700 -0.133 0.000 1.092 43 T CA -0.045 61.967 62.100 -0.147 0.000 1.008 43 T CB 2.149 70.941 68.868 -0.126 0.000 1.102 43 T HN -0.241 7.986 8.240 -0.021 0.000 0.469 44 N N 4.013 122.607 118.700 -0.178 0.000 2.533 44 N HA 0.153 nan 4.740 nan 0.000 0.289 44 N C -1.179 174.270 175.510 -0.103 0.000 1.103 44 N CA -0.421 52.571 53.050 -0.096 0.000 0.877 44 N CB 2.663 41.126 38.487 -0.040 0.000 1.419 44 N HN 0.500 8.716 8.380 -0.273 0.000 0.517 45 R N 4.234 124.691 120.500 -0.071 0.000 2.491 45 R HA 0.172 nan 4.340 nan 0.000 0.283 45 R C -0.538 175.754 176.300 -0.014 0.000 1.072 45 R CA 0.126 56.200 56.100 -0.043 0.000 1.048 45 R CB 0.366 30.651 30.300 -0.026 0.000 0.983 45 R HN 0.358 8.593 8.270 -0.058 0.000 0.450 46 N N 2.362 121.064 118.700 0.003 0.000 2.525 46 N HA 0.311 nan 4.740 nan 0.000 0.288 46 N C -0.272 175.250 175.510 0.019 0.000 1.242 46 N CA -0.748 52.312 53.050 0.017 0.000 0.905 46 N CB 2.529 41.036 38.487 0.033 0.000 1.258 46 N HN 0.058 8.443 8.380 0.007 0.000 0.551 47 T N 1.403 115.970 114.554 0.022 0.000 4.309 47 T HA 0.034 nan 4.350 nan 0.000 0.242 47 T C -1.583 173.132 174.700 0.025 0.000 1.142 47 T CA 0.453 62.565 62.100 0.020 0.000 1.042 47 T CB -2.160 66.718 68.868 0.017 0.000 1.366 47 T HN 0.213 8.467 8.240 0.023 0.000 0.942 48 D N 0.528 120.943 120.400 0.026 0.000 3.058 48 D HA -0.068 nan 4.640 nan 0.000 0.275 48 D C -0.235 176.083 176.300 0.030 0.000 1.089 48 D CA -0.250 53.768 54.000 0.030 0.000 0.722 48 D CB 0.345 41.171 40.800 0.042 0.000 1.454 48 D HN -0.379 7.925 8.370 0.024 0.080 0.453 49 G N -2.750 106.066 108.800 0.026 0.000 2.843 49 G HA2 -0.189 nan 3.960 nan 0.000 0.205 49 G HA3 -0.189 nan 3.960 nan 0.000 0.205 49 G C -0.355 174.571 174.900 0.044 0.000 1.160 49 G CA 0.275 45.392 45.100 0.028 0.000 0.819 49 G HN 0.311 8.613 8.290 0.021 0.000 0.516 50 S N 0.789 116.522 115.700 0.055 0.000 2.601 50 S HA 0.331 nan 4.470 nan 0.000 0.271 50 S C -1.405 173.230 174.600 0.059 0.000 1.305 50 S CA 0.455 58.705 58.200 0.083 0.000 1.022 50 S CB 1.248 64.514 63.200 0.110 0.000 0.940 50 S HN -0.780 7.649 8.310 0.052 -0.089 0.525 51 T N 3.829 118.424 114.554 0.070 0.000 2.893 51 T HA 0.401 nan 4.350 nan 0.000 0.293 51 T C -1.972 172.632 174.700 -0.160 0.000 1.027 51 T CA -0.297 61.741 62.100 -0.104 0.000 0.988 51 T CB 2.718 71.475 68.868 -0.185 0.000 1.043 51 T HN 0.635 8.974 8.240 0.164 0.000 0.461 52 D N 4.073 124.336 120.400 -0.228 0.000 2.168 52 D HA 0.636 nan 4.640 nan 0.000 0.246 52 D C -1.111 175.050 176.300 -0.232 0.000 1.050 52 D CA -1.165 52.798 54.000 -0.061 0.000 0.857 52 D CB 2.470 43.288 40.800 0.031 0.000 1.169 52 D HN 0.462 8.570 8.370 -0.242 0.117 0.453 53 Y N 0.658 121.025 120.300 0.112 0.000 2.364 53 Y HA 0.406 nan 4.550 nan 0.000 0.340 53 Y C 0.236 176.192 175.900 0.093 0.000 0.975 53 Y CA -0.968 57.188 58.100 0.093 0.000 1.089 53 Y CB 2.689 41.201 38.460 0.087 0.000 1.192 53 Y HN 0.496 8.929 8.280 0.364 0.066 0.454 54 G N 4.682 113.610 108.800 0.214 0.000 2.693 54 G HA2 -0.461 nan 3.960 nan 0.000 0.226 54 G HA3 -0.461 nan 3.960 nan 0.000 0.226 54 G C 0.040 175.007 174.900 0.113 0.000 1.354 54 G CA 0.171 45.364 45.100 0.155 0.000 0.873 54 G HN 0.717 9.120 8.290 0.189 0.000 0.562 55 I N 1.665 122.289 120.570 0.091 0.000 2.194 55 I HA -0.303 nan 4.170 nan 0.000 0.246 55 I C 0.410 176.535 176.117 0.014 0.000 1.093 55 I CA 2.561 63.893 61.300 0.054 0.000 1.355 55 I CB 0.502 38.517 38.000 0.026 0.000 1.046 55 I HN 0.486 8.754 8.210 0.097 0.000 0.413 56 L N -2.896 118.346 121.223 0.032 0.000 2.872 56 L HA 0.124 nan 4.340 nan 0.000 0.245 56 L C -1.268 175.756 176.870 0.255 0.000 1.211 56 L CA -1.439 53.415 54.840 0.023 0.000 1.013 56 L CB -0.662 41.364 42.059 -0.056 0.000 1.326 56 L HN -0.191 8.076 8.230 0.061 0.000 0.525 57 Q N -3.543 116.379 119.800 0.202 0.000 2.431 57 Q HA -0.476 nan 4.340 nan 0.000 0.344 57 Q C -0.726 175.437 176.000 0.272 0.000 1.384 57 Q CA 1.320 57.255 55.803 0.219 0.000 0.984 57 Q CB -2.787 26.065 28.738 0.191 0.000 1.204 57 Q HN -0.296 7.862 8.270 0.140 0.196 0.392 58 I N -0.420 120.323 120.570 0.289 0.000 2.416 58 I HA -0.094 nan 4.170 nan 0.000 0.288 58 I C -0.601 175.732 176.117 0.361 0.000 1.051 58 I CA -0.046 61.430 61.300 0.293 0.000 1.375 58 I CB 0.978 39.136 38.000 0.263 0.000 1.407 58 I HN -0.351 8.028 8.210 0.282 0.000 0.516 59 N N 7.075 126.003 118.700 0.381 0.000 2.497 59 N HA -0.053 nan 4.740 nan 0.000 0.268 59 N C 0.704 176.445 175.510 0.384 0.000 1.171 59 N CA 0.420 53.700 53.050 0.384 0.000 0.948 59 N CB 0.786 39.512 38.487 0.399 0.000 1.069 59 N HN 0.273 8.874 8.380 0.368 0.000 0.460 60 S N 6.274 122.177 115.700 0.337 0.000 2.515 60 S HA -0.217 nan 4.470 nan 0.000 0.231 60 S C 1.369 176.029 174.600 0.099 0.000 0.987 60 S CA 3.261 61.606 58.200 0.242 0.000 0.936 60 S CB 0.200 63.596 63.200 0.326 0.000 0.766 60 S HN 0.455 8.979 8.310 0.356 0.000 0.528 61 R N 0.955 121.503 120.500 0.080 0.000 2.161 61 R HA -0.164 nan 4.340 nan 0.000 0.213 61 R C 0.912 176.974 176.300 -0.396 0.000 1.055 61 R CA 3.222 59.245 56.100 -0.127 0.000 0.996 61 R CB 0.163 30.411 30.300 -0.087 0.000 0.901 61 R HN 0.105 8.638 8.270 0.171 -0.160 0.456 62 W N -3.333 117.843 121.300 -0.206 0.000 2.952 62 W HA 0.084 nan 4.660 nan 0.000 0.251 62 W C 1.816 177.909 176.519 -0.711 0.000 1.144 62 W CA 2.404 59.401 57.345 -0.580 0.000 1.551 62 W CB 2.165 31.078 29.460 -0.912 0.000 0.978 62 W HN -0.742 7.488 8.180 0.144 0.036 0.648 63 W N -3.227 118.208 121.300 0.225 0.000 2.699 63 W HA 0.152 nan 4.660 nan 0.000 0.265 63 W C -0.419 176.150 176.519 0.084 0.000 1.210 63 W CA 1.793 59.226 57.345 0.146 0.000 1.414 63 W CB 2.303 31.844 29.460 0.134 0.000 1.043 63 W HN -0.275 8.059 8.180 0.256 0.000 0.599 64 c N -5.592 113.152 118.600 0.241 0.000 2.667 64 c HA 0.679 nan 4.570 nan 0.000 0.323 64 c C -1.590 172.517 174.090 0.027 0.000 1.214 64 c CA -3.458 52.937 56.329 0.110 0.000 1.721 64 c CB 2.802 45.357 42.510 0.075 0.000 2.275 64 c HN -0.513 7.883 8.230 0.277 0.000 0.491 65 N N 1.221 119.907 118.700 -0.022 0.000 2.425 65 N HA 0.121 nan 4.740 nan 0.000 0.268 65 N C -0.009 175.453 175.510 -0.080 0.000 0.991 65 N CA -0.696 52.327 53.050 -0.046 0.000 0.931 65 N CB 2.237 40.697 38.487 -0.046 0.000 1.130 65 N HN 0.352 8.784 8.380 -0.018 -0.062 0.493 66 D N 6.217 126.578 120.400 -0.065 0.000 2.398 66 D HA 0.015 nan 4.640 nan 0.000 0.210 66 D C 0.664 176.947 176.300 -0.029 0.000 1.094 66 D CA -1.066 52.888 54.000 -0.076 0.000 0.839 66 D CB -0.629 40.154 40.800 -0.028 0.000 0.963 66 D HN 0.312 8.665 8.370 -0.028 0.000 0.506 67 G N 0.132 108.917 108.800 -0.026 0.000 2.273 67 G HA2 -0.409 nan 3.960 nan 0.000 0.280 67 G HA3 -0.409 nan 3.960 nan 0.000 0.280 67 G C -0.409 174.488 174.900 -0.005 0.000 1.047 67 G CA 0.630 45.718 45.100 -0.020 0.000 0.869 67 G HN -0.443 8.030 8.290 -0.032 -0.203 0.502 68 R N -3.103 117.400 120.500 0.005 0.000 2.599 68 R HA 0.081 nan 4.340 nan 0.000 0.248 68 R C -0.744 175.566 176.300 0.018 0.000 0.970 68 R CA 0.126 56.237 56.100 0.019 0.000 1.188 68 R CB 1.627 31.954 30.300 0.045 0.000 1.736 68 R HN -0.285 8.091 8.270 -0.000 -0.107 0.504 69 T N 5.796 120.358 114.554 0.013 0.000 2.771 69 T HA 0.488 nan 4.350 nan 0.000 0.291 69 T C -2.119 172.561 174.700 -0.033 0.000 0.954 69 T CA -1.884 60.218 62.100 0.003 0.000 1.045 69 T CB -0.037 68.842 68.868 0.018 0.000 0.917 69 T HN -0.472 7.904 8.240 0.007 -0.132 0.484 70 P HA -0.098 nan 4.420 nan 0.000 0.266 70 P C 0.379 177.624 177.300 -0.091 0.000 1.215 70 P CA 0.408 63.477 63.100 -0.051 0.000 0.763 70 P CB 0.078 31.759 31.700 -0.032 0.000 0.806 71 G N 3.561 112.289 108.800 -0.121 0.000 2.141 71 G HA2 -0.356 nan 3.960 nan 0.000 0.231 71 G HA3 -0.356 nan 3.960 nan 0.000 0.231 71 G C -0.177 174.553 174.900 -0.283 0.000 0.984 71 G CA -0.196 44.788 45.100 -0.194 0.000 0.660 71 G HN 0.369 8.599 8.290 -0.101 0.000 0.525 72 S N 1.716 117.283 115.700 -0.222 0.000 2.670 72 S HA -0.202 nan 4.470 nan 0.000 0.308 72 S C 0.413 174.840 174.600 -0.289 0.000 1.232 72 S CA 1.688 59.739 58.200 -0.248 0.000 1.126 72 S CB -0.104 63.011 63.200 -0.140 0.000 0.897 72 S HN -0.628 7.588 8.310 -0.156 0.000 0.508 73 R N 6.710 126.951 120.500 -0.433 0.000 2.127 73 R HA -0.013 nan 4.340 nan 0.000 0.217 73 R C 0.274 176.433 176.300 -0.235 0.000 1.074 73 R CA -1.129 54.730 56.100 -0.402 0.000 0.991 73 R CB -0.159 29.763 30.300 -0.630 0.000 0.895 73 R HN 0.604 8.529 8.270 -0.575 0.000 0.450 74 N N -1.429 117.156 118.700 -0.192 0.000 2.705 74 N HA -0.296 nan 4.740 nan 0.000 0.255 74 N C 0.932 176.429 175.510 -0.021 0.000 1.008 74 N CA 0.332 53.339 53.050 -0.073 0.000 0.742 74 N CB -0.806 37.647 38.487 -0.056 0.000 0.906 74 N HN -0.229 8.008 8.380 -0.239 0.000 0.541 75 L N -1.642 119.554 121.223 -0.045 0.000 2.265 75 L HA -0.250 nan 4.340 nan 0.000 0.215 75 L C 0.884 177.886 176.870 0.220 0.000 1.117 75 L CA 2.563 57.434 54.840 0.051 0.000 0.782 75 L CB -0.572 41.434 42.059 -0.088 0.000 0.914 75 L HN 0.464 8.591 8.230 -0.171 0.000 0.441 76 c N -3.668 115.108 118.600 0.293 0.000 2.539 76 c HA -0.091 nan 4.570 nan 0.000 0.268 76 c C -0.014 174.156 174.090 0.132 0.000 1.395 76 c CA 0.333 56.808 56.329 0.243 0.000 1.757 76 c CB -1.064 41.602 42.510 0.259 0.000 1.851 76 c HN -0.025 8.273 8.230 0.322 0.126 0.545 77 N N -0.495 118.262 118.700 0.095 0.000 2.726 77 N HA -0.417 nan 4.740 nan 0.000 0.253 77 N C -1.270 174.264 175.510 0.040 0.000 1.059 77 N CA 1.212 54.291 53.050 0.050 0.000 0.701 77 N CB -1.221 37.294 38.487 0.045 0.000 0.899 77 N HN -0.151 8.218 8.380 0.099 0.070 0.548 78 I N -0.153 120.439 120.570 0.038 0.000 2.775 78 I HA 0.426 nan 4.170 nan 0.000 0.295 78 I C -2.792 173.322 176.117 -0.005 0.000 1.287 78 I CA -3.211 58.102 61.300 0.021 0.000 1.029 78 I CB 3.905 41.929 38.000 0.040 0.000 1.282 78 I HN 0.063 8.597 8.210 0.043 -0.299 0.426 79 P HA 0.226 nan 4.420 nan 0.000 0.276 79 P C 0.813 178.042 177.300 -0.118 0.000 1.230 79 P CA -0.427 62.631 63.100 -0.069 0.000 0.776 79 P CB 0.131 31.795 31.700 -0.059 0.000 0.888 80 c N 4.274 122.736 118.600 -0.229 0.000 2.403 80 c HA -0.347 nan 4.570 nan 0.000 0.277 80 c C 2.385 176.240 174.090 -0.392 0.000 1.248 80 c CA 3.305 59.365 56.329 -0.448 0.000 1.762 80 c CB -1.066 40.816 42.510 -1.046 0.000 2.014 80 c HN 0.525 8.514 8.230 -0.214 0.113 0.486 81 S N -0.314 115.228 115.700 -0.264 0.000 2.474 81 S HA -0.199 nan 4.470 nan 0.000 0.235 81 S C 1.327 175.898 174.600 -0.048 0.000 0.997 81 S CA 2.677 60.806 58.200 -0.119 0.000 0.949 81 S CB -0.424 62.734 63.200 -0.071 0.000 0.766 81 S HN 0.115 8.278 8.310 -0.245 0.000 0.517 82 A N 2.192 124.982 122.820 -0.050 0.000 2.014 82 A HA -0.122 nan 4.320 nan 0.000 0.218 82 A C 1.025 178.611 177.584 0.004 0.000 1.163 82 A CA 2.551 54.579 52.037 -0.015 0.000 0.652 82 A CB -0.595 18.397 19.000 -0.013 0.000 0.808 82 A HN 0.023 7.971 8.150 -0.076 0.156 0.449 83 L N -4.251 116.975 121.223 0.006 0.000 2.376 83 L HA -0.179 nan 4.340 nan 0.000 0.219 83 L C 0.246 177.161 176.870 0.074 0.000 1.133 83 L CA 0.933 55.800 54.840 0.045 0.000 0.816 83 L CB -0.124 41.983 42.059 0.079 0.000 0.933 83 L HN -0.714 7.374 8.230 -0.028 0.126 0.449 84 L N -3.576 117.692 121.223 0.074 0.000 2.718 84 L HA -0.059 nan 4.340 nan 0.000 0.242 84 L C -0.240 176.672 176.870 0.070 0.000 1.203 84 L CA -0.908 53.990 54.840 0.097 0.000 1.011 84 L CB -1.561 40.565 42.059 0.113 0.000 1.250 84 L HN -0.856 7.241 8.230 0.044 0.159 0.437 85 S N -0.410 115.324 115.700 0.057 0.000 2.652 85 S HA 0.085 nan 4.470 nan 0.000 0.270 85 S C 0.070 174.710 174.600 0.066 0.000 1.243 85 S CA -1.350 56.879 58.200 0.048 0.000 0.999 85 S CB 1.131 64.351 63.200 0.034 0.000 0.973 85 S HN -0.840 7.408 8.310 0.054 0.094 0.544 86 S N 0.889 116.619 115.700 0.049 0.000 2.489 86 S HA 0.034 nan 4.470 nan 0.000 0.228 86 S C -0.732 173.930 174.600 0.105 0.000 0.995 86 S CA 1.541 59.770 58.200 0.049 0.000 0.934 86 S CB 0.221 63.405 63.200 -0.026 0.000 0.771 86 S HN 0.184 8.513 8.310 0.031 0.000 0.522 87 D N 1.299 121.745 120.400 0.077 0.000 2.210 87 D HA 0.099 nan 4.640 nan 0.000 0.249 87 D C 0.051 176.370 176.300 0.033 0.000 1.078 87 D CA -0.461 53.584 54.000 0.076 0.000 0.875 87 D CB 1.483 42.314 40.800 0.051 0.000 1.175 87 D HN -0.601 7.759 8.370 0.054 0.043 0.440 88 I N -1.593 118.945 120.570 -0.052 0.000 3.883 88 I HA 0.284 nan 4.170 nan 0.000 0.326 88 I C 0.637 176.588 176.117 -0.276 0.000 1.283 88 I CA 0.297 61.496 61.300 -0.167 0.000 1.161 88 I CB 0.312 38.142 38.000 -0.282 0.000 1.012 88 I HN 0.164 8.348 8.210 -0.043 0.000 0.421 89 T N 3.808 118.206 114.554 -0.259 0.000 2.620 89 T HA -0.428 nan 4.350 nan 0.000 0.267 89 T C 1.635 176.284 174.700 -0.086 0.000 1.044 89 T CA 5.266 67.272 62.100 -0.157 0.000 1.161 89 T CB -0.885 68.031 68.868 0.079 0.000 0.862 89 T HN -0.317 7.946 8.240 -0.159 -0.117 0.438 90 A N 0.299 123.091 122.820 -0.046 0.000 1.877 90 A HA -0.285 nan 4.320 nan 0.000 0.216 90 A C 1.884 179.450 177.584 -0.030 0.000 1.186 90 A CA 3.112 55.137 52.037 -0.021 0.000 0.620 90 A CB -0.997 18.002 19.000 -0.002 0.000 0.822 90 A HN 0.385 8.513 8.150 -0.037 0.000 0.443 91 S N -1.929 113.743 115.700 -0.047 0.000 2.382 91 S HA -0.291 nan 4.470 nan 0.000 0.228 91 S C 2.253 176.797 174.600 -0.093 0.000 1.027 91 S CA 3.915 62.091 58.200 -0.040 0.000 0.991 91 S CB -0.189 62.984 63.200 -0.045 0.000 0.823 91 S HN -0.126 8.153 8.310 -0.053 0.000 0.469 92 V N 2.266 122.073 119.914 -0.179 0.000 2.379 92 V HA -0.379 nan 4.120 nan 0.000 0.245 92 V C 1.353 177.329 176.094 -0.196 0.000 1.044 92 V CA 4.448 66.598 62.300 -0.250 0.000 1.036 92 V CB -0.535 31.087 31.823 -0.334 0.000 0.664 92 V HN 0.107 8.065 8.190 -0.198 0.114 0.453 93 N N -0.765 117.861 118.700 -0.122 0.000 2.120 93 N HA -0.375 nan 4.740 nan 0.000 0.188 93 N C 1.867 177.349 175.510 -0.048 0.000 1.024 93 N CA 3.765 56.764 53.050 -0.085 0.000 0.852 93 N CB 0.043 38.509 38.487 -0.035 0.000 1.003 93 N HN 0.048 8.365 8.380 -0.104 0.000 0.424 94 c N -0.165 118.427 118.600 -0.013 0.000 2.432 94 c HA -0.270 nan 4.570 nan 0.000 0.277 94 c C 1.468 175.550 174.090 -0.014 0.000 1.249 94 c CA 3.052 59.397 56.329 0.026 0.000 1.725 94 c CB -1.930 40.622 42.510 0.070 0.000 2.028 94 c HN 0.045 8.268 8.230 -0.012 0.000 0.477 95 A N 0.205 123.027 122.820 0.003 0.000 1.940 95 A HA -0.417 nan 4.320 nan 0.000 0.219 95 A C 1.887 179.513 177.584 0.071 0.000 1.176 95 A CA 3.355 55.462 52.037 0.117 0.000 0.631 95 A CB -0.873 18.185 19.000 0.098 0.000 0.814 95 A HN -0.051 8.091 8.150 -0.014 0.000 0.446 96 K N -3.116 117.225 120.400 -0.098 0.000 2.148 96 K HA -0.336 nan 4.320 nan 0.000 0.204 96 K C 2.444 179.098 176.600 0.090 0.000 1.050 96 K CA 3.081 59.293 56.287 -0.125 0.000 0.942 96 K CB -0.188 32.075 32.500 -0.395 0.000 0.724 96 K HN 0.096 8.239 8.250 -0.162 0.010 0.446 97 K N -1.202 119.221 120.400 0.039 0.000 2.057 97 K HA -0.257 nan 4.320 nan 0.000 0.206 97 K C 2.099 178.710 176.600 0.019 0.000 1.050 97 K CA 2.653 58.987 56.287 0.079 0.000 0.935 97 K CB -0.105 32.469 32.500 0.123 0.000 0.715 97 K HN -0.496 7.638 8.250 -0.001 0.116 0.439 98 I N -2.131 118.323 120.570 -0.194 0.000 2.226 98 I HA -0.283 nan 4.170 nan 0.000 0.245 98 I C 0.964 176.986 176.117 -0.159 0.000 1.100 98 I CA 2.719 63.720 61.300 -0.497 0.000 1.374 98 I CB 0.816 38.312 38.000 -0.840 0.000 1.057 98 I HN -0.513 7.517 8.210 -0.171 0.078 0.413 99 V N 0.211 120.168 119.914 0.072 0.000 2.299 99 V HA 0.040 nan 4.120 nan 0.000 0.255 99 V C -0.140 176.068 176.094 0.189 0.000 1.100 99 V CA -0.490 61.918 62.300 0.180 0.000 0.938 99 V CB -2.299 29.776 31.823 0.420 0.000 1.139 99 V HN -0.206 8.071 8.190 0.145 0.000 0.490 100 S N 6.707 122.466 115.700 0.098 0.000 2.503 100 S HA -0.060 nan 4.470 nan 0.000 0.217 100 S C -0.762 173.859 174.600 0.035 0.000 0.999 100 S CA 1.790 60.039 58.200 0.082 0.000 0.914 100 S CB 0.846 64.093 63.200 0.078 0.000 0.782 100 S HN 0.180 8.527 8.310 0.062 0.000 0.520 101 D N -2.139 118.281 120.400 0.033 0.000 2.759 101 D HA 0.035 nan 4.640 nan 0.000 0.321 101 D C 0.307 176.622 176.300 0.026 0.000 1.267 101 D CA -1.327 52.673 54.000 0.000 0.000 0.933 101 D CB 0.564 41.365 40.800 0.002 0.000 1.431 101 D HN -0.860 7.515 8.370 0.060 0.031 0.504 102 G N -4.702 104.070 108.800 -0.047 0.000 2.807 102 G HA2 -0.220 nan 3.960 nan 0.000 0.207 102 G HA3 -0.220 nan 3.960 nan 0.000 0.207 102 G C -0.313 174.545 174.900 -0.070 0.000 1.151 102 G CA 1.063 46.068 45.100 -0.158 0.000 0.800 102 G HN 0.292 8.545 8.290 -0.062 0.000 0.523 103 N N -1.167 117.571 118.700 0.064 0.000 2.197 103 N HA 0.117 nan 4.740 nan 0.000 0.228 103 N C 1.013 176.587 175.510 0.106 0.000 1.212 103 N CA -0.356 52.761 53.050 0.112 0.000 0.883 103 N CB 0.693 39.216 38.487 0.061 0.000 1.107 103 N HN -0.604 7.990 8.380 0.048 -0.186 0.519 104 G N 0.402 109.270 108.800 0.114 0.000 2.534 104 G HA2 -0.084 nan 3.960 nan 0.000 0.217 104 G HA3 -0.084 nan 3.960 nan 0.000 0.217 104 G C 0.620 175.423 174.900 -0.162 0.000 1.128 104 G CA 1.440 46.535 45.100 -0.007 0.000 0.784 104 G HN 0.195 8.554 8.290 0.215 0.060 0.542 105 M N 1.266 120.622 119.600 -0.407 0.000 2.630 105 M HA -0.258 nan 4.480 nan 0.000 0.254 105 M C 1.189 177.307 176.300 -0.303 0.000 1.092 105 M CA 2.651 57.517 55.300 -0.724 0.000 1.087 105 M CB -0.413 30.909 32.600 -2.129 0.000 1.453 105 M HN -0.382 7.699 8.290 -0.301 0.028 0.509 106 N N 0.743 119.399 118.700 -0.073 0.000 2.519 106 N HA -0.258 nan 4.740 nan 0.000 0.186 106 N C 0.865 176.356 175.510 -0.032 0.000 1.062 106 N CA 2.886 56.014 53.050 0.130 0.000 0.910 106 N CB -0.502 38.054 38.487 0.115 0.000 0.958 106 N HN -0.457 7.823 8.380 -0.095 0.042 0.445 107 A N -1.084 121.584 122.820 -0.253 0.000 2.076 107 A HA -0.177 nan 4.320 nan 0.000 0.220 107 A C 0.386 177.588 177.584 -0.637 0.000 1.160 107 A CA 1.696 53.406 52.037 -0.545 0.000 0.653 107 A CB -0.062 18.338 19.000 -1.000 0.000 0.801 107 A HN -0.489 7.365 8.150 -0.264 0.138 0.455 108 W N -1.716 119.556 121.300 -0.045 0.000 2.294 108 W HA 0.139 nan 4.660 nan 0.000 0.314 108 W C 0.164 176.728 176.519 0.075 0.000 1.044 108 W CA -0.244 57.107 57.345 0.009 0.000 1.284 108 W CB 0.267 29.725 29.460 -0.004 0.000 1.231 108 W HN -0.342 7.731 8.180 0.067 0.147 0.419 109 V N 6.818 126.827 119.914 0.158 0.000 2.332 109 V HA -0.544 nan 4.120 nan 0.000 0.248 109 V C 1.312 177.462 176.094 0.093 0.000 1.055 109 V CA 4.476 66.837 62.300 0.101 0.000 1.038 109 V CB -0.526 31.325 31.823 0.048 0.000 0.651 109 V HN 0.813 9.062 8.190 0.098 0.000 0.450 110 A N -0.753 122.137 122.820 0.117 0.000 1.940 110 A HA -0.277 nan 4.320 nan 0.000 0.219 110 A C 1.415 178.987 177.584 -0.019 0.000 1.176 110 A CA 3.063 55.114 52.037 0.023 0.000 0.631 110 A CB -0.751 18.307 19.000 0.097 0.000 0.814 110 A HN -0.465 7.920 8.150 0.156 -0.142 0.446 111 W N -0.769 120.519 121.300 -0.020 0.000 2.355 111 W HA -0.420 nan 4.660 nan 0.000 0.309 111 W C 1.156 177.631 176.519 -0.074 0.000 1.206 111 W CA 4.083 61.388 57.345 -0.067 0.000 1.284 111 W CB 0.015 29.435 29.460 -0.068 0.000 1.145 111 W HN -0.373 8.031 8.180 0.374 0.000 0.502 112 R N -2.051 118.463 120.500 0.022 0.000 2.075 112 R HA -0.412 nan 4.340 nan 0.000 0.232 112 R C 1.529 177.648 176.300 -0.302 0.000 1.126 112 R CA 3.204 59.186 56.100 -0.196 0.000 0.963 112 R CB -0.167 30.189 30.300 0.093 0.000 0.858 112 R HN -0.536 7.925 8.270 0.317 0.000 0.435 113 N N -4.092 114.478 118.700 -0.216 0.000 2.395 113 N HA -0.032 nan 4.740 nan 0.000 0.175 113 N C 1.497 176.818 175.510 -0.314 0.000 1.029 113 N CA 1.750 54.666 53.050 -0.222 0.000 0.897 113 N CB 0.844 39.239 38.487 -0.153 0.000 0.991 113 N HN -0.198 8.099 8.380 -0.138 0.000 0.441 114 R N -3.713 116.523 120.500 -0.439 0.000 2.394 114 R HA 0.288 nan 4.340 nan 0.000 0.220 114 R C 0.116 176.116 176.300 -0.499 0.000 0.887 114 R CA 1.055 56.792 56.100 -0.605 0.000 1.034 114 R CB 1.550 31.116 30.300 -1.223 0.000 1.179 114 R HN 0.127 8.047 8.270 -0.410 0.104 0.561 115 c N -1.996 116.301 118.600 -0.504 0.000 2.628 115 c HA 0.262 nan 4.570 nan 0.000 0.393 115 c C -0.055 173.723 174.090 -0.520 0.000 1.328 115 c CA 0.065 56.160 56.329 -0.390 0.000 2.079 115 c CB 1.754 44.053 42.510 -0.352 0.000 2.663 115 c HN -0.113 7.642 8.230 -0.599 0.116 0.557 116 K N 2.060 121.886 120.400 -0.955 0.000 2.436 116 K HA -0.246 nan 4.320 nan 0.000 0.282 116 K C 0.398 176.778 176.600 -0.367 0.000 1.044 116 K CA 2.192 57.986 56.287 -0.822 0.000 1.028 116 K CB -0.139 31.667 32.500 -1.157 0.000 0.919 116 K HN 0.152 7.730 8.250 -1.120 0.000 0.474 117 G N 4.028 112.713 108.800 -0.190 0.000 2.175 117 G HA2 -0.326 nan 3.960 nan 0.000 0.244 117 G HA3 -0.326 nan 3.960 nan 0.000 0.244 117 G C -0.509 174.351 174.900 -0.066 0.000 0.982 117 G CA -0.173 44.864 45.100 -0.103 0.000 0.641 117 G HN 0.297 8.502 8.290 -0.142 0.000 0.527 118 T N -2.105 112.415 114.554 -0.056 0.000 2.937 118 T HA 0.247 nan 4.350 nan 0.000 0.283 118 T C -1.339 173.385 174.700 0.041 0.000 1.012 118 T CA -1.955 60.142 62.100 -0.004 0.000 0.997 118 T CB 2.696 71.573 68.868 0.015 0.000 1.136 118 T HN -0.259 7.893 8.240 -0.080 0.040 0.551 119 D N 1.000 121.430 120.400 0.050 0.000 2.551 119 D HA 0.091 nan 4.640 nan 0.000 0.223 119 D C 1.191 177.564 176.300 0.121 0.000 1.144 119 D CA -1.124 52.913 54.000 0.062 0.000 1.025 119 D CB -1.365 39.448 40.800 0.021 0.000 1.085 119 D HN 0.148 8.540 8.370 0.036 0.000 0.506 120 V N 1.593 121.624 119.914 0.195 0.000 2.490 120 V HA -0.295 nan 4.120 nan 0.000 0.250 120 V C 1.379 177.675 176.094 0.337 0.000 1.061 120 V CA 2.567 65.079 62.300 0.353 0.000 1.064 120 V CB -0.542 31.460 31.823 0.299 0.000 0.670 120 V HN -0.217 8.014 8.190 0.155 0.053 0.461 121 Q N 1.362 121.282 119.800 0.201 0.000 2.248 121 Q HA -0.369 nan 4.340 nan 0.000 0.208 121 Q C 1.930 177.997 176.000 0.112 0.000 0.984 121 Q CA 2.869 58.765 55.803 0.155 0.000 0.875 121 Q CB -0.680 28.121 28.738 0.104 0.000 0.910 121 Q HN 0.268 8.644 8.270 0.175 0.000 0.433 122 A N -0.661 122.181 122.820 0.037 0.000 1.986 122 A HA -0.206 nan 4.320 nan 0.000 0.220 122 A C 1.528 179.033 177.584 -0.132 0.000 1.171 122 A CA 2.444 54.425 52.037 -0.094 0.000 0.640 122 A CB -1.018 17.852 19.000 -0.217 0.000 0.811 122 A HN -0.343 7.713 8.150 0.046 0.122 0.451 123 W N -5.159 116.187 121.300 0.075 0.000 2.525 123 W HA -0.184 nan 4.660 nan 0.000 0.259 123 W C 0.494 177.053 176.519 0.066 0.000 1.253 123 W CA 1.849 59.245 57.345 0.086 0.000 1.262 123 W CB 0.438 29.969 29.460 0.120 0.000 1.122 123 W HN -0.656 7.514 8.180 0.179 0.118 0.607 124 I N -9.401 111.303 120.570 0.223 0.000 4.227 124 I HA 0.228 nan 4.170 nan 0.000 0.334 124 I C -0.567 175.602 176.117 0.087 0.000 1.341 124 I CA -1.294 60.096 61.300 0.150 0.000 1.123 124 I CB 1.200 39.289 38.000 0.147 0.000 1.097 124 I HN -0.538 7.638 8.210 0.200 0.154 0.399 125 R N 2.794 123.332 120.500 0.062 0.000 2.522 125 R HA -0.176 nan 4.340 nan 0.000 0.284 125 R C 0.736 177.050 176.300 0.024 0.000 1.032 125 R CA 1.718 57.839 56.100 0.035 0.000 1.049 125 R CB -0.306 30.002 30.300 0.015 0.000 0.956 125 R HN -0.610 7.698 8.270 0.063 0.000 0.422 126 G N 2.083 110.896 108.800 0.022 0.000 2.176 126 G HA2 -0.253 nan 3.960 nan 0.000 0.253 126 G HA3 -0.253 nan 3.960 nan 0.000 0.253 126 G C -0.145 174.768 174.900 0.022 0.000 0.979 126 G CA -0.344 44.766 45.100 0.017 0.000 0.641 126 G HN 0.434 8.739 8.290 0.024 0.000 0.530 127 c N 0.122 118.740 118.600 0.030 0.000 2.466 127 c HA 0.060 nan 4.570 nan 0.000 0.379 127 c C 0.141 174.245 174.090 0.024 0.000 1.251 127 c CA -0.653 55.694 56.329 0.029 0.000 2.263 127 c CB 0.758 43.291 42.510 0.038 0.000 2.511 127 c HN -0.202 7.987 8.230 0.037 0.064 0.573 128 R N 4.786 125.298 120.500 0.019 0.000 2.248 128 R HA 0.166 nan 4.340 nan 0.000 0.337 128 R C -1.378 174.932 176.300 0.016 0.000 1.085 128 R CA 0.797 56.906 56.100 0.016 0.000 0.934 128 R CB -0.608 29.700 30.300 0.012 0.000 1.034 128 R HN 0.397 8.677 8.270 0.018 0.000 0.465 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 8.242 8.230 0.020 0.000 0.502