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 2dqd_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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 2 V N 5.165 125.067 119.914 -0.020 0.000 2.328 2 V HA 0.420 4.540 4.120 0.000 0.000 0.278 2 V C -0.319 175.794 176.094 0.032 0.000 1.021 2 V CA -0.579 61.772 62.300 0.084 0.000 0.838 2 V CB 0.447 32.319 31.823 0.082 0.000 0.999 2 V HN 0.567 nan 8.190 nan 0.000 0.447 3 F N 2.668 122.639 119.950 0.035 0.000 2.410 3 F HA 0.544 5.071 4.527 0.000 0.000 0.334 3 F C 1.307 176.995 175.800 -0.188 0.000 1.134 3 F CA 0.578 58.529 58.000 -0.082 0.000 1.227 3 F CB 0.850 39.764 39.000 -0.144 0.000 1.194 3 F HN 0.540 nan 8.300 nan 0.000 0.571 4 G N 1.867 110.659 108.800 -0.014 0.000 2.476 4 G HA2 0.229 4.189 3.960 0.000 0.000 0.286 4 G HA3 0.229 4.189 3.960 0.000 0.000 0.286 4 G C 0.728 175.429 174.900 -0.332 0.000 1.177 4 G CA -0.605 44.428 45.100 -0.111 0.000 0.870 4 G HN 0.780 nan 8.290 nan 0.000 0.528 5 R N 0.116 120.386 120.500 -0.384 0.000 2.080 5 R HA -0.139 4.201 4.340 0.000 0.000 0.236 5 R C 2.299 178.488 176.300 -0.186 0.000 1.137 5 R CA 2.226 58.069 56.100 -0.429 0.000 0.943 5 R CB -0.656 29.643 30.300 -0.002 0.000 0.846 5 R HN 0.535 nan 8.270 nan 0.000 0.431 6 c N 0.604 119.160 118.600 -0.073 0.000 2.435 6 c HA -0.019 4.551 4.570 0.000 0.000 0.279 6 c C 2.524 176.607 174.090 -0.012 0.000 1.321 6 c CA 0.714 57.031 56.329 -0.021 0.000 1.752 6 c CB -0.768 41.740 42.510 -0.004 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.589 120.787 120.200 -0.003 0.000 2.077 7 E HA -0.225 4.126 4.350 0.000 0.000 0.193 7 E C 2.037 178.713 176.600 0.127 0.000 0.989 7 E CA 1.038 57.491 56.400 0.088 0.000 0.800 7 E CB -0.147 29.627 29.700 0.122 0.000 0.746 7 E HN 0.502 nan 8.360 nan 0.000 0.452 8 L N 0.713 121.932 121.223 -0.006 0.000 2.109 8 L HA 0.015 4.355 4.340 0.000 0.000 0.207 8 L C 2.242 179.010 176.870 -0.171 0.000 1.086 8 L CA 1.904 56.574 54.840 -0.284 0.000 0.760 8 L CB -0.620 41.140 42.059 -0.497 0.000 0.910 8 L HN 0.173 nan 8.230 nan 0.000 0.437 9 A N -0.341 122.432 122.820 -0.079 0.000 1.883 9 A HA -0.162 4.159 4.320 0.000 0.000 0.217 9 A C 2.455 180.040 177.584 0.002 0.000 1.186 9 A CA 1.972 54.006 52.037 -0.006 0.000 0.624 9 A CB -1.197 17.828 19.000 0.041 0.000 0.822 9 A HN 0.544 nan 8.150 nan 0.000 0.444 10 A N -0.307 122.519 122.820 0.011 0.000 1.902 10 A HA 0.181 4.501 4.320 0.000 0.000 0.217 10 A C 2.512 180.116 177.584 0.033 0.000 1.181 10 A CA 2.100 54.153 52.037 0.026 0.000 0.623 10 A CB -1.011 18.010 19.000 0.036 0.000 0.818 10 A HN 1.063 nan 8.150 nan 0.000 0.443 11 A N -0.464 122.375 122.820 0.032 0.000 1.877 11 A HA -0.121 4.199 4.320 0.000 0.000 0.216 11 A C 2.250 179.866 177.584 0.054 0.000 1.186 11 A CA 1.812 53.890 52.037 0.068 0.000 0.620 11 A CB -0.553 18.456 19.000 0.016 0.000 0.822 11 A HN 0.521 nan 8.150 nan 0.000 0.443 12 M N -1.000 118.555 119.600 -0.075 0.000 2.279 12 M HA -0.127 4.353 4.480 0.000 0.000 0.264 12 M C 2.201 178.474 176.300 -0.045 0.000 1.062 12 M CA 1.746 56.981 55.300 -0.109 0.000 1.099 12 M CB -0.239 32.272 32.600 -0.148 0.000 1.394 12 M HN 0.468 nan 8.290 nan 0.000 0.426 13 K N 0.511 120.908 120.400 -0.005 0.000 2.062 13 K HA -0.096 4.224 4.320 0.000 0.000 0.205 13 K C 2.028 178.625 176.600 -0.005 0.000 1.051 13 K CA 1.100 57.389 56.287 0.005 0.000 0.941 13 K CB 0.111 32.623 32.500 0.021 0.000 0.719 13 K HN 0.228 nan 8.250 nan 0.000 0.440 14 R N -0.476 120.029 120.500 0.008 0.000 2.096 14 R HA -0.086 4.255 4.340 0.000 0.000 0.235 14 R C 1.516 177.736 176.300 -0.134 0.000 1.127 14 R CA 1.085 57.158 56.100 -0.045 0.000 0.968 14 R CB -0.229 30.053 30.300 -0.030 0.000 0.861 14 R HN 0.400 nan 8.270 nan 0.000 0.440 15 H N -0.409 118.594 119.070 -0.112 0.000 2.566 15 H HA 0.074 4.630 4.556 0.000 0.000 0.280 15 H C 0.786 175.998 175.328 -0.193 0.000 1.042 15 H CA 0.593 56.549 56.048 -0.155 0.000 1.168 15 H CB 0.302 29.946 29.762 -0.197 0.000 1.340 15 H HN 0.455 nan 8.280 nan 0.000 0.597 16 G N 1.441 110.195 108.800 -0.077 0.000 2.249 16 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 16 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 16 G C 0.967 175.800 174.900 -0.111 0.000 1.036 16 G CA 0.318 45.375 45.100 -0.072 0.000 0.824 16 G HN 0.456 nan 8.290 nan 0.000 0.504 17 L N -0.625 120.484 121.223 -0.191 0.000 2.446 17 L HA 0.163 4.504 4.340 0.000 0.000 0.219 17 L C 1.303 178.173 176.870 0.000 0.000 1.116 17 L CA 0.176 54.812 54.840 -0.339 0.000 0.844 17 L CB 0.116 41.709 42.059 -0.776 0.000 0.970 17 L HN 0.245 nan 8.230 nan 0.000 0.457 18 D N 1.489 121.932 120.400 0.072 0.000 2.349 18 D HA -0.005 4.636 4.640 0.000 0.000 0.266 18 D C 0.891 177.299 176.300 0.180 0.000 1.293 18 D CA 0.501 54.596 54.000 0.158 0.000 0.926 18 D CB 0.075 40.938 40.800 0.106 0.000 1.090 18 D HN 0.338 nan 8.370 nan 0.000 0.502 19 N N 2.404 121.252 118.700 0.247 0.000 2.984 19 N HA -0.292 4.448 4.740 0.000 0.000 0.227 19 N C -0.756 174.883 175.510 0.216 0.000 0.903 19 N CA 0.712 53.883 53.050 0.200 0.000 0.995 19 N CB -2.406 36.148 38.487 0.112 0.000 1.065 19 N HN 0.396 nan 8.380 nan 0.000 0.585 20 Y N 2.652 123.058 120.300 0.176 0.000 2.721 20 Y HA 0.233 4.783 4.550 0.000 0.000 0.329 20 Y C 1.365 177.418 175.900 0.254 0.000 1.211 20 Y CA 0.727 58.915 58.100 0.147 0.000 1.512 20 Y CB 0.399 38.890 38.460 0.052 0.000 1.249 20 Y HN 0.311 nan 8.280 nan 0.000 0.549 21 R N 4.104 124.392 120.500 -0.352 0.000 3.758 21 R HA -0.205 4.136 4.340 0.000 0.000 0.299 21 R C 0.887 177.192 176.300 0.009 0.000 1.182 21 R CA 1.027 57.050 56.100 -0.128 0.000 0.809 21 R CB -1.884 28.478 30.300 0.104 0.000 1.249 21 R HN 1.529 nan 8.270 nan 0.000 0.497 22 G N -1.417 107.370 108.800 -0.023 0.000 2.148 22 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 22 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 22 G C -0.318 174.479 174.900 -0.172 0.000 0.981 22 G CA 0.604 45.639 45.100 -0.110 0.000 0.670 22 G HN 0.382 nan 8.290 nan 0.000 0.528 23 Y N 1.835 122.214 120.300 0.132 0.000 2.331 23 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 23 Y C 1.083 177.104 175.900 0.202 0.000 0.976 23 Y CA -0.367 57.804 58.100 0.119 0.000 1.137 23 Y CB 1.539 40.026 38.460 0.045 0.000 1.172 23 Y HN 0.365 nan 8.280 nan 0.000 0.478 24 S N 2.546 118.408 115.700 0.270 0.000 2.584 24 S HA 0.038 4.508 4.470 0.000 0.000 0.270 24 S C 1.142 175.925 174.600 0.304 0.000 1.346 24 S CA -0.761 57.584 58.200 0.242 0.000 1.018 24 S CB 0.878 64.180 63.200 0.170 0.000 0.899 24 S HN 0.771 nan 8.310 nan 0.000 0.542 25 L N 2.823 124.222 121.223 0.293 0.000 2.051 25 L HA 0.006 4.346 4.340 0.000 0.000 0.214 25 L C 2.430 179.469 176.870 0.282 0.000 1.076 25 L CA 2.518 57.552 54.840 0.323 0.000 0.758 25 L CB -1.519 40.662 42.059 0.202 0.000 0.890 25 L HN 1.004 nan 8.230 nan 0.000 0.433 26 G N -0.865 108.074 108.800 0.232 0.000 2.475 26 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 26 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 26 G C 1.500 176.511 174.900 0.186 0.000 1.125 26 G CA 0.919 46.171 45.100 0.254 0.000 0.755 26 G HN 0.503 nan 8.290 nan 0.000 0.565 27 N N 0.235 118.998 118.700 0.104 0.000 2.120 27 N HA -0.122 4.618 4.740 0.000 0.000 0.188 27 N C 1.984 177.314 175.510 -0.300 0.000 1.024 27 N CA 1.326 54.356 53.050 -0.034 0.000 0.852 27 N CB -0.309 38.057 38.487 -0.201 0.000 1.003 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 1.055 122.294 121.300 -0.103 0.000 2.388 28 W HA -0.020 4.640 4.660 0.000 0.000 0.294 28 W C 2.353 178.757 176.519 -0.192 0.000 1.212 28 W CA 0.035 57.230 57.345 -0.251 0.000 1.271 28 W CB -0.702 28.614 29.460 -0.241 0.000 1.126 28 W HN -0.191 nan 8.180 nan 0.000 0.535 29 V N -0.447 119.537 119.914 0.117 0.000 2.358 29 V HA -0.323 3.797 4.120 0.000 0.000 0.246 29 V C 2.171 178.201 176.094 -0.107 0.000 1.047 29 V CA 1.724 64.089 62.300 0.108 0.000 1.035 29 V CB -1.206 30.750 31.823 0.221 0.000 0.658 29 V HN 0.413 nan 8.190 nan 0.000 0.452 30 c N 0.400 118.797 118.600 -0.339 0.000 2.429 30 c HA -0.099 4.471 4.570 0.000 0.000 0.277 30 c C 3.101 176.982 174.090 -0.348 0.000 1.262 30 c CA 0.860 56.712 56.329 -0.794 0.000 1.733 30 c CB -1.207 40.959 42.510 -0.573 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.468 123.196 122.820 -0.153 0.000 1.883 31 A HA 0.038 4.358 4.320 0.000 0.000 0.217 31 A C 2.496 179.955 177.584 -0.207 0.000 1.186 31 A CA 2.432 54.393 52.037 -0.126 0.000 0.624 31 A CB -1.277 17.474 19.000 -0.416 0.000 0.822 31 A HN 0.858 nan 8.150 nan 0.000 0.444 32 A N -0.119 122.568 122.820 -0.220 0.000 1.902 32 A HA -0.180 4.140 4.320 0.000 0.000 0.217 32 A C 2.061 179.371 177.584 -0.457 0.000 1.181 32 A CA 2.498 54.423 52.037 -0.187 0.000 0.623 32 A CB -0.445 18.566 19.000 0.020 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.443 33 K N -0.498 119.404 120.400 -0.830 0.000 2.009 33 K HA -0.123 4.197 4.320 0.000 0.000 0.210 33 K C 1.272 177.246 176.600 -1.044 0.000 1.049 33 K CA 2.040 57.424 56.287 -1.505 0.000 0.929 33 K CB -0.664 30.809 32.500 -1.712 0.000 0.714 33 K HN 0.386 nan 8.250 nan 0.000 0.440 34 F N 0.857 120.541 119.950 -0.442 0.000 2.664 34 F HA 0.150 4.677 4.527 0.000 0.000 0.296 34 F C 2.074 177.781 175.800 -0.154 0.000 1.125 34 F CA 0.449 58.297 58.000 -0.252 0.000 1.444 34 F CB 0.107 38.985 39.000 -0.204 0.000 1.114 34 F HN 0.065 nan 8.300 nan 0.000 0.576 35 E N -0.285 119.899 120.200 -0.026 0.000 2.086 35 E HA -0.046 4.305 4.350 0.000 0.000 0.190 35 E C 1.927 178.518 176.600 -0.016 0.000 0.975 35 E CA 1.581 57.998 56.400 0.028 0.000 0.813 35 E CB -0.243 29.490 29.700 0.055 0.000 0.768 35 E HN 0.378 nan 8.360 nan 0.000 0.457 36 S N -0.699 114.945 115.700 -0.094 0.000 2.787 36 S HA 0.101 4.571 4.470 0.000 0.000 0.255 36 S C 0.400 174.925 174.600 -0.124 0.000 1.051 36 S CA 0.168 58.328 58.200 -0.067 0.000 1.124 36 S CB 0.205 63.401 63.200 -0.007 0.000 1.104 36 S HN 0.082 nan 8.310 nan 0.000 0.623 37 N N 1.164 119.678 118.700 -0.309 0.000 2.758 37 N HA -0.221 4.519 4.740 0.000 0.000 0.248 37 N C -0.410 174.967 175.510 -0.222 0.000 1.076 37 N CA 0.850 53.649 53.050 -0.419 0.000 0.696 37 N CB -2.465 35.902 38.487 -0.200 0.000 0.979 37 N HN 0.567 nan 8.380 nan 0.000 0.550 38 F N -3.772 116.153 119.950 -0.042 0.000 3.006 38 F HA -0.279 4.248 4.527 0.000 0.000 0.289 38 F C 0.862 176.727 175.800 0.108 0.000 0.772 38 F CA 0.760 58.779 58.000 0.031 0.000 1.162 38 F CB -2.019 37.027 39.000 0.077 0.000 1.382 38 F HN 0.443 nan 8.300 nan 0.000 0.406 39 N N 1.020 119.835 118.700 0.192 0.000 2.439 39 N HA 0.221 4.962 4.740 0.000 0.000 0.249 39 N C 1.251 176.849 175.510 0.145 0.000 1.003 39 N CA 0.723 53.866 53.050 0.155 0.000 0.942 39 N CB 1.210 39.748 38.487 0.085 0.000 1.115 39 N HN 0.252 nan 8.380 nan 0.000 0.505 40 T N 0.659 115.321 114.554 0.180 0.000 2.962 40 T HA -0.097 4.253 4.350 0.000 0.000 0.270 40 T C 0.922 175.692 174.700 0.117 0.000 1.088 40 T CA 1.045 63.240 62.100 0.158 0.000 1.127 40 T CB 0.068 69.050 68.868 0.191 0.000 0.883 40 T HN 0.407 nan 8.240 nan 0.000 0.493 41 Q N 0.886 120.744 119.800 0.097 0.000 2.319 41 Q HA 0.481 4.821 4.340 0.000 0.000 0.202 41 Q C 0.915 176.959 176.000 0.072 0.000 0.896 41 Q CA 0.144 55.998 55.803 0.085 0.000 0.942 41 Q CB -0.061 28.716 28.738 0.065 0.000 1.083 41 Q HN 0.731 nan 8.270 nan 0.000 0.510 42 A N 2.109 124.968 122.820 0.064 0.000 2.546 42 A HA 0.308 4.628 4.320 0.000 0.000 0.243 42 A C 0.460 178.049 177.584 0.009 0.000 1.063 42 A CA 0.453 52.510 52.037 0.034 0.000 0.757 42 A CB -0.025 18.994 19.000 0.031 0.000 0.991 42 A HN 0.261 nan 8.150 nan 0.000 0.503 43 T N -0.089 114.440 114.554 -0.042 0.000 2.909 43 T HA 0.629 4.980 4.350 0.000 0.000 0.299 43 T C -0.931 173.691 174.700 -0.130 0.000 1.073 43 T CA -0.877 61.130 62.100 -0.154 0.000 0.999 43 T CB 1.580 70.321 68.868 -0.211 0.000 1.098 43 T HN 0.667 nan 8.240 nan 0.000 0.477 44 N N 0.530 119.128 118.700 -0.169 0.000 2.500 44 N HA 0.328 5.068 4.740 0.000 0.000 0.291 44 N C -0.911 174.537 175.510 -0.104 0.000 1.092 44 N CA -0.636 52.356 53.050 -0.096 0.000 0.890 44 N CB 2.007 40.469 38.487 -0.042 0.000 1.466 44 N HN 0.758 nan 8.380 nan 0.000 0.507 45 R N 2.890 123.345 120.500 -0.075 0.000 2.389 45 R HA 0.294 4.634 4.340 0.000 0.000 0.295 45 R C -0.603 175.686 176.300 -0.018 0.000 1.075 45 R CA -0.188 55.882 56.100 -0.050 0.000 1.005 45 R CB 0.270 30.551 30.300 -0.032 0.000 0.987 45 R HN 0.602 nan 8.270 nan 0.000 0.452 46 N N 0.984 119.683 118.700 -0.001 0.000 2.483 46 N HA 0.071 4.811 4.740 0.000 0.000 0.285 46 N C 0.901 176.421 175.510 0.017 0.000 1.210 46 N CA -0.054 53.006 53.050 0.017 0.000 0.931 46 N CB 1.566 40.076 38.487 0.038 0.000 1.220 46 N HN 0.693 nan 8.380 nan 0.000 0.542 47 T N -1.933 112.634 114.554 0.021 0.000 2.684 47 T HA -0.213 4.137 4.350 0.000 0.000 0.267 47 T C 0.958 175.667 174.700 0.016 0.000 1.036 47 T CA 1.565 63.675 62.100 0.017 0.000 1.148 47 T CB -0.471 68.408 68.868 0.019 0.000 0.863 47 T HN 0.630 nan 8.240 nan 0.000 0.436 48 D N 1.422 121.836 120.400 0.022 0.000 2.390 48 D HA 0.186 4.826 4.640 0.000 0.000 0.235 48 D C 1.647 177.949 176.300 0.005 0.000 1.040 48 D CA 0.746 54.754 54.000 0.013 0.000 0.923 48 D CB -0.991 39.820 40.800 0.019 0.000 0.886 48 D HN 0.765 nan 8.370 nan 0.000 0.532 49 G N -0.176 108.630 108.800 0.011 0.000 2.195 49 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 49 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 49 G C 0.452 175.366 174.900 0.023 0.000 0.984 49 G CA 0.468 45.575 45.100 0.011 0.000 0.633 49 G HN 0.852 nan 8.290 nan 0.000 0.525 50 S N -0.466 115.254 115.700 0.032 0.000 2.645 50 S HA 0.764 5.234 4.470 0.000 0.000 0.266 50 S C -0.022 174.614 174.600 0.060 0.000 1.258 50 S CA 0.648 58.886 58.200 0.063 0.000 0.990 50 S CB 2.094 65.341 63.200 0.078 0.000 0.967 50 S HN 0.694 nan 8.310 nan 0.000 0.556 51 T N 1.261 115.872 114.554 0.096 0.000 2.893 51 T HA 0.468 4.818 4.350 0.000 0.000 0.293 51 T C -1.638 173.023 174.700 -0.065 0.000 1.027 51 T CA -0.627 61.429 62.100 -0.073 0.000 0.988 51 T CB 1.462 70.166 68.868 -0.273 0.000 1.043 51 T HN 0.616 nan 8.240 nan 0.000 0.461 52 D N 1.518 121.827 120.400 -0.151 0.000 2.232 52 D HA 0.452 5.092 4.640 0.000 0.000 0.242 52 D C -0.970 175.231 176.300 -0.164 0.000 1.093 52 D CA 0.117 54.114 54.000 -0.005 0.000 0.845 52 D CB 0.644 41.469 40.800 0.042 0.000 1.124 52 D HN 0.365 nan 8.370 nan 0.000 0.467 53 Y N 0.776 121.141 120.300 0.109 0.000 2.429 53 Y HA 0.551 5.101 4.550 0.000 0.000 0.342 53 Y C 1.162 177.116 175.900 0.090 0.000 1.004 53 Y CA -0.479 57.676 58.100 0.091 0.000 1.075 53 Y CB 2.027 40.538 38.460 0.085 0.000 1.214 53 Y HN 0.607 nan 8.280 nan 0.000 0.455 54 G N 1.788 110.722 108.800 0.223 0.000 2.741 54 G HA2 -0.312 3.648 3.960 0.000 0.000 0.222 54 G HA3 -0.312 3.648 3.960 0.000 0.000 0.222 54 G C 0.601 175.566 174.900 0.108 0.000 1.364 54 G CA -0.050 45.142 45.100 0.154 0.000 0.866 54 G HN 0.898 nan 8.290 nan 0.000 0.555 55 I N -0.419 120.199 120.570 0.081 0.000 2.423 55 I HA 0.003 4.173 4.170 0.000 0.000 0.254 55 I C 1.868 177.993 176.117 0.014 0.000 1.151 55 I CA 1.666 62.993 61.300 0.045 0.000 1.421 55 I CB -0.130 37.874 38.000 0.007 0.000 1.079 55 I HN 0.376 nan 8.210 nan 0.000 0.431 56 L N 0.574 121.828 121.223 0.051 0.000 3.014 56 L HA 0.218 4.558 4.340 0.000 0.000 0.263 56 L C -0.047 177.004 176.870 0.301 0.000 1.207 56 L CA -0.275 54.613 54.840 0.079 0.000 1.017 56 L CB 0.182 42.258 42.059 0.027 0.000 1.360 56 L HN 0.151 nan 8.230 nan 0.000 0.560 57 Q N 1.363 121.291 119.800 0.213 0.000 2.426 57 Q HA -0.187 4.153 4.340 0.000 0.000 0.359 57 Q C -0.171 175.987 176.000 0.264 0.000 1.381 57 Q CA 1.069 57.002 55.803 0.217 0.000 1.060 57 Q CB -1.493 27.357 28.738 0.186 0.000 1.253 57 Q HN 0.517 nan 8.270 nan 0.000 0.363 58 I N 1.189 121.927 120.570 0.280 0.000 2.416 58 I HA 0.028 4.198 4.170 0.000 0.000 0.288 58 I C 1.083 177.419 176.117 0.365 0.000 1.051 58 I CA -0.282 61.177 61.300 0.266 0.000 1.375 58 I CB 0.577 38.712 38.000 0.224 0.000 1.407 58 I HN 0.176 nan 8.210 nan 0.000 0.516 59 N N 3.434 122.383 118.700 0.415 0.000 2.513 59 N HA -0.003 4.738 4.740 0.000 0.000 0.268 59 N C 1.053 176.803 175.510 0.400 0.000 1.180 59 N CA 0.027 53.326 53.050 0.415 0.000 0.948 59 N CB 0.945 39.685 38.487 0.422 0.000 1.083 59 N HN 0.594 nan 8.380 nan 0.000 0.455 60 S N 2.842 118.741 115.700 0.330 0.000 2.562 60 S HA -0.029 4.441 4.470 0.000 0.000 0.221 60 S C 1.657 176.302 174.600 0.074 0.000 0.975 60 S CA 0.202 58.535 58.200 0.223 0.000 0.918 60 S CB -0.076 63.299 63.200 0.292 0.000 0.772 60 S HN 0.706 nan 8.310 nan 0.000 0.531 61 R N -0.615 119.910 120.500 0.042 0.000 2.140 61 R HA 0.133 4.473 4.340 0.000 0.000 0.213 61 R C 1.091 177.135 176.300 -0.427 0.000 1.059 61 R CA 0.997 56.977 56.100 -0.200 0.000 1.000 61 R CB -0.004 30.144 30.300 -0.252 0.000 0.910 61 R HN 0.562 nan 8.270 nan 0.000 0.455 62 W N -1.882 119.231 121.300 -0.310 0.000 2.893 62 W HA 0.249 4.910 4.660 0.000 0.000 0.253 62 W C 1.254 177.276 176.519 -0.829 0.000 1.171 62 W CA -0.495 56.428 57.345 -0.704 0.000 1.480 62 W CB -0.296 28.477 29.460 -1.145 0.000 0.963 62 W HN 0.007 nan 8.180 nan 0.000 0.637 63 W N -0.049 121.378 121.300 0.212 0.000 2.728 63 W HA 0.200 4.861 4.660 0.000 0.000 0.270 63 W C 0.920 177.476 176.519 0.061 0.000 1.150 63 W CA 0.422 57.837 57.345 0.116 0.000 1.518 63 W CB -0.649 28.866 29.460 0.091 0.000 1.069 63 W HN -0.329 nan 8.180 nan 0.000 0.590 64 c N 0.057 118.800 118.600 0.238 0.000 2.719 64 c HA 0.692 5.262 4.570 0.000 0.000 0.327 64 c C -0.407 173.693 174.090 0.017 0.000 1.238 64 c CA -1.286 55.102 56.329 0.097 0.000 1.727 64 c CB 0.895 43.430 42.510 0.042 0.000 2.256 64 c HN 0.242 nan 8.230 nan 0.000 0.489 65 N N 0.868 119.550 118.700 -0.030 0.000 2.444 65 N HA 0.411 5.152 4.740 0.000 0.000 0.262 65 N C 0.088 175.546 175.510 -0.086 0.000 0.974 65 N CA -0.140 52.883 53.050 -0.045 0.000 0.933 65 N CB 0.984 39.450 38.487 -0.035 0.000 1.137 65 N HN 0.842 nan 8.380 nan 0.000 0.498 66 D N 2.281 122.640 120.400 -0.069 0.000 2.433 66 D HA 0.182 4.822 4.640 0.000 0.000 0.211 66 D C 1.088 177.380 176.300 -0.013 0.000 1.114 66 D CA 0.187 54.143 54.000 -0.075 0.000 0.837 66 D CB -0.390 40.393 40.800 -0.029 0.000 0.984 66 D HN 0.690 nan 8.370 nan 0.000 0.505 67 G N 1.309 110.101 108.800 -0.014 0.000 2.175 67 G HA2 -0.373 3.587 3.960 0.000 0.000 0.265 67 G HA3 -0.373 3.587 3.960 0.000 0.000 0.265 67 G C 0.813 175.716 174.900 0.004 0.000 0.979 67 G CA 0.379 45.474 45.100 -0.009 0.000 0.663 67 G HN 0.480 nan 8.290 nan 0.000 0.533 68 R N -0.314 120.198 120.500 0.020 0.000 2.616 68 R HA 0.259 4.599 4.340 0.000 0.000 0.427 68 R C -0.467 175.846 176.300 0.022 0.000 1.030 68 R CA 0.119 56.234 56.100 0.026 0.000 1.133 68 R CB 0.889 31.218 30.300 0.048 0.000 1.444 68 R HN 0.246 nan 8.270 nan 0.000 0.578 69 T N 1.234 115.790 114.554 0.005 0.000 2.840 69 T HA 0.245 4.595 4.350 0.000 0.000 0.287 69 T C -1.998 172.671 174.700 -0.051 0.000 0.991 69 T CA -1.404 60.688 62.100 -0.013 0.000 0.964 69 T CB 2.508 71.376 68.868 -0.002 0.000 0.954 69 T HN -0.167 nan 8.240 nan 0.000 0.438 70 P HA -0.154 nan 4.420 nan 0.000 0.217 70 P C 1.235 178.468 177.300 -0.112 0.000 0.848 70 P CA 1.073 64.128 63.100 -0.076 0.000 1.049 70 P CB -0.078 31.578 31.700 -0.074 0.000 0.690 71 G N -0.602 108.101 108.800 -0.161 0.000 3.574 71 G HA2 0.173 4.133 3.960 0.000 0.000 0.262 71 G HA3 0.173 4.133 3.960 0.000 0.000 0.262 71 G C 0.080 174.809 174.900 -0.285 0.000 1.231 71 G CA -0.076 44.894 45.100 -0.217 0.000 1.608 71 G HN 0.356 nan 8.290 nan 0.000 0.628 72 S N -0.213 115.362 115.700 -0.209 0.000 2.546 72 S HA 0.132 4.602 4.470 0.000 0.000 0.290 72 S C 1.510 175.983 174.600 -0.211 0.000 1.290 72 S CA -0.117 57.961 58.200 -0.205 0.000 1.069 72 S CB 0.555 63.686 63.200 -0.115 0.000 0.846 72 S HN 0.590 nan 8.310 nan 0.000 0.495 73 R N 3.164 123.514 120.500 -0.250 0.000 2.344 73 R HA 0.222 4.562 4.340 0.000 0.000 0.209 73 R C 0.490 176.718 176.300 -0.119 0.000 0.886 73 R CA 0.227 56.207 56.100 -0.202 0.000 1.040 73 R CB -0.273 29.868 30.300 -0.266 0.000 1.114 73 R HN 0.935 nan 8.270 nan 0.000 0.547 74 N N 1.591 120.234 118.700 -0.095 0.000 2.686 74 N HA -0.196 4.544 4.740 0.000 0.000 0.261 74 N C 0.487 176.010 175.510 0.021 0.000 1.001 74 N CA -0.367 52.673 53.050 -0.017 0.000 0.764 74 N CB -0.463 38.015 38.487 -0.014 0.000 0.898 74 N HN 0.255 nan 8.380 nan 0.000 0.544 75 L N -0.851 120.379 121.223 0.012 0.000 2.191 75 L HA -0.200 4.140 4.340 0.000 0.000 0.212 75 L C 2.126 179.133 176.870 0.230 0.000 1.103 75 L CA 1.130 56.024 54.840 0.090 0.000 0.769 75 L CB -0.154 41.888 42.059 -0.028 0.000 0.908 75 L HN 0.593 nan 8.230 nan 0.000 0.438 76 c N 0.019 118.790 118.600 0.285 0.000 2.626 76 c HA 0.102 4.672 4.570 0.000 0.000 0.266 76 c C 0.906 175.070 174.090 0.122 0.000 1.317 76 c CA -0.623 55.842 56.329 0.227 0.000 1.716 76 c CB -1.473 41.183 42.510 0.243 0.000 1.819 76 c HN 0.604 nan 8.230 nan 0.000 0.578 77 N N 0.909 119.665 118.700 0.093 0.000 2.714 77 N HA -0.192 4.549 4.740 0.000 0.000 0.253 77 N C -0.617 174.916 175.510 0.040 0.000 1.024 77 N CA 1.104 54.185 53.050 0.052 0.000 0.726 77 N CB -1.069 37.446 38.487 0.046 0.000 0.908 77 N HN 0.676 nan 8.380 nan 0.000 0.542 78 I N -0.751 119.841 120.570 0.037 0.000 2.842 78 I HA 0.335 4.505 4.170 0.000 0.000 0.297 78 I C -2.498 173.615 176.117 -0.008 0.000 1.380 78 I CA -1.795 59.515 61.300 0.017 0.000 1.018 78 I CB 2.887 40.902 38.000 0.025 0.000 1.311 78 I HN -0.219 nan 8.210 nan 0.000 0.439 79 P HA 0.142 nan 4.420 nan 0.000 0.276 79 P C 0.526 177.753 177.300 -0.121 0.000 1.230 79 P CA -0.137 62.921 63.100 -0.069 0.000 0.776 79 P CB 1.164 32.832 31.700 -0.054 0.000 0.888 80 c N 1.895 120.352 118.600 -0.238 0.000 2.410 80 c HA -0.130 4.441 4.570 0.000 0.000 0.281 80 c C 2.951 176.818 174.090 -0.372 0.000 1.318 80 c CA 1.776 57.828 56.329 -0.463 0.000 1.776 80 c CB -1.893 39.941 42.510 -1.127 0.000 1.942 80 c HN 0.712 nan 8.230 nan 0.000 0.508 81 S N 1.825 117.387 115.700 -0.229 0.000 2.419 81 S HA -0.104 4.366 4.470 0.000 0.000 0.233 81 S C 1.905 176.482 174.600 -0.038 0.000 1.016 81 S CA 1.310 59.453 58.200 -0.094 0.000 0.974 81 S CB -0.475 62.696 63.200 -0.049 0.000 0.786 81 S HN 0.652 nan 8.310 nan 0.000 0.492 82 A N 1.658 124.451 122.820 -0.045 0.000 2.067 82 A HA 0.263 4.583 4.320 0.000 0.000 0.219 82 A C 2.058 179.644 177.584 0.004 0.000 1.158 82 A CA 0.925 52.954 52.037 -0.013 0.000 0.661 82 A CB -0.659 18.334 19.000 -0.013 0.000 0.801 82 A HN 0.592 nan 8.150 nan 0.000 0.452 83 L N -1.133 120.092 121.223 0.003 0.000 2.612 83 L HA 0.123 4.464 4.340 0.000 0.000 0.230 83 L C 1.094 178.018 176.870 0.091 0.000 1.140 83 L CA -0.093 54.775 54.840 0.047 0.000 0.896 83 L CB -0.001 42.102 42.059 0.072 0.000 1.065 83 L HN 0.211 nan 8.230 nan 0.000 0.447 84 L N -1.117 120.157 121.223 0.083 0.000 2.728 84 L HA 0.230 4.571 4.340 0.000 0.000 0.238 84 L C 1.080 177.999 176.870 0.080 0.000 1.143 84 L CA 0.427 55.334 54.840 0.111 0.000 0.937 84 L CB 0.269 42.409 42.059 0.135 0.000 1.225 84 L HN 0.024 nan 8.230 nan 0.000 0.507 85 S N -1.788 113.950 115.700 0.062 0.000 2.603 85 S HA 0.136 4.606 4.470 0.000 0.000 0.268 85 S C 1.486 176.130 174.600 0.074 0.000 1.317 85 S CA -0.094 58.138 58.200 0.054 0.000 1.012 85 S CB 1.121 64.345 63.200 0.040 0.000 0.926 85 S HN 0.261 nan 8.310 nan 0.000 0.539 86 S N 1.472 117.210 115.700 0.063 0.000 2.489 86 S HA 0.012 4.482 4.470 0.000 0.000 0.228 86 S C 0.340 175.012 174.600 0.121 0.000 0.995 86 S CA 0.252 58.498 58.200 0.076 0.000 0.934 86 S CB -0.207 62.997 63.200 0.007 0.000 0.771 86 S HN 0.788 nan 8.310 nan 0.000 0.522 87 D N 1.845 122.295 120.400 0.084 0.000 2.316 87 D HA 0.105 4.745 4.640 0.000 0.000 0.245 87 D C 1.063 177.383 176.300 0.033 0.000 1.171 87 D CA -0.447 53.601 54.000 0.080 0.000 0.856 87 D CB 0.576 41.413 40.800 0.061 0.000 1.090 87 D HN 0.321 nan 8.370 nan 0.000 0.476 88 I N 1.021 121.563 120.570 -0.046 0.000 3.444 88 I HA -0.053 4.117 4.170 0.000 0.000 0.287 88 I C 1.234 177.189 176.117 -0.270 0.000 1.302 88 I CA -0.110 61.067 61.300 -0.205 0.000 1.368 88 I CB -0.274 37.486 38.000 -0.400 0.000 1.048 88 I HN 0.105 nan 8.210 nan 0.000 0.487 89 T N 2.196 116.676 114.554 -0.123 0.000 2.592 89 T HA -0.296 4.054 4.350 0.000 0.000 0.267 89 T C 2.131 176.816 174.700 -0.025 0.000 1.060 89 T CA 2.460 64.578 62.100 0.031 0.000 1.167 89 T CB -0.394 68.551 68.868 0.128 0.000 0.863 89 T HN 0.666 nan 8.240 nan 0.000 0.431 90 A N 0.963 123.770 122.820 -0.023 0.000 1.902 90 A HA -0.076 4.244 4.320 0.000 0.000 0.217 90 A C 2.642 180.201 177.584 -0.042 0.000 1.181 90 A CA 1.995 54.019 52.037 -0.021 0.000 0.623 90 A CB -0.850 18.147 19.000 -0.004 0.000 0.818 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 S N -0.519 115.146 115.700 -0.060 0.000 2.368 91 S HA -0.118 4.352 4.470 0.000 0.000 0.225 91 S C 1.893 176.415 174.600 -0.131 0.000 1.030 91 S CA 1.423 59.586 58.200 -0.063 0.000 0.999 91 S CB -0.375 62.788 63.200 -0.062 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.597 122.386 119.914 -0.209 0.000 2.307 92 V HA -0.194 3.926 4.120 0.000 0.000 0.245 92 V C 1.915 177.849 176.094 -0.266 0.000 1.045 92 V CA 1.620 63.736 62.300 -0.306 0.000 1.024 92 V CB -0.952 30.675 31.823 -0.326 0.000 0.651 92 V HN 0.508 nan 8.190 nan 0.000 0.449 93 N N -0.624 117.980 118.700 -0.160 0.000 2.061 93 N HA -0.270 4.470 4.740 0.000 0.000 0.193 93 N C 1.958 177.399 175.510 -0.114 0.000 1.030 93 N CA 1.767 54.739 53.050 -0.129 0.000 0.856 93 N CB -0.329 38.123 38.487 -0.058 0.000 1.023 93 N HN 0.533 nan 8.380 nan 0.000 0.424 94 c N 0.963 119.518 118.600 -0.075 0.000 2.446 94 c HA 0.091 4.661 4.570 0.000 0.000 0.277 94 c C 2.913 176.941 174.090 -0.103 0.000 1.275 94 c CA 0.852 57.153 56.329 -0.046 0.000 1.727 94 c CB -1.203 41.312 42.510 0.008 0.000 2.010 94 c HN 0.468 nan 8.230 nan 0.000 0.486 95 A N 0.258 123.027 122.820 -0.084 0.000 1.978 95 A HA -0.196 4.124 4.320 0.000 0.000 0.220 95 A C 2.201 179.770 177.584 -0.025 0.000 1.170 95 A CA 1.872 53.940 52.037 0.051 0.000 0.636 95 A CB -0.566 18.400 19.000 -0.057 0.000 0.810 95 A HN 0.776 nan 8.150 nan 0.000 0.448 96 K N -0.554 119.696 120.400 -0.251 0.000 2.097 96 K HA -0.117 4.203 4.320 0.000 0.000 0.205 96 K C 2.173 178.785 176.600 0.021 0.000 1.050 96 K CA 1.494 57.598 56.287 -0.305 0.000 0.938 96 K CB -0.098 31.969 32.500 -0.721 0.000 0.718 96 K HN 0.508 nan 8.250 nan 0.000 0.442 97 K N 1.277 121.664 120.400 -0.022 0.000 2.057 97 K HA -0.071 4.249 4.320 0.000 0.000 0.206 97 K C 1.992 178.574 176.600 -0.030 0.000 1.050 97 K CA 0.948 57.262 56.287 0.046 0.000 0.935 97 K CB 0.013 32.559 32.500 0.077 0.000 0.715 97 K HN 0.015 nan 8.250 nan 0.000 0.439 98 I N 0.437 120.821 120.570 -0.310 0.000 2.127 98 I HA -0.272 3.898 4.170 0.000 0.000 0.241 98 I C 2.266 178.229 176.117 -0.257 0.000 1.075 98 I CA 1.049 61.918 61.300 -0.718 0.000 1.334 98 I CB -0.268 37.012 38.000 -1.200 0.000 1.040 98 I HN 0.052 nan 8.210 nan 0.000 0.405 99 V N -0.075 119.852 119.914 0.021 0.000 2.913 99 V HA -0.195 3.925 4.120 0.000 0.000 0.260 99 V C 2.243 178.458 176.094 0.202 0.000 1.098 99 V CA 1.877 64.284 62.300 0.178 0.000 1.121 99 V CB -0.124 31.966 31.823 0.445 0.000 0.714 99 V HN 0.367 nan 8.190 nan 0.000 0.487 100 S N -0.414 115.402 115.700 0.195 0.000 2.555 100 S HA -0.040 4.431 4.470 0.000 0.000 0.230 100 S C 0.720 175.390 174.600 0.116 0.000 0.978 100 S CA 0.506 58.807 58.200 0.169 0.000 0.934 100 S CB -0.280 63.030 63.200 0.183 0.000 0.766 100 S HN 0.850 nan 8.310 nan 0.000 0.533 101 D N 0.058 120.519 120.400 0.101 0.000 2.358 101 D HA 0.378 5.018 4.640 0.000 0.000 0.244 101 D C 1.505 177.846 176.300 0.069 0.000 1.163 101 D CA 0.289 54.343 54.000 0.089 0.000 0.945 101 D CB 0.666 41.528 40.800 0.102 0.000 1.152 101 D HN 0.009 nan 8.370 nan 0.000 0.451 102 G N 1.401 110.234 108.800 0.054 0.000 2.462 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 102 G C 1.233 176.162 174.900 0.049 0.000 1.121 102 G CA 0.323 45.452 45.100 0.048 0.000 0.758 102 G HN 0.551 nan 8.290 nan 0.000 0.559 103 N N 1.248 119.965 118.700 0.028 0.000 2.453 103 N HA -0.003 4.737 4.740 0.000 0.000 0.183 103 N C 1.888 177.414 175.510 0.026 0.000 1.041 103 N CA 0.921 53.978 53.050 0.013 0.000 0.900 103 N CB -0.055 38.408 38.487 -0.039 0.000 0.961 103 N HN 0.435 nan 8.380 nan 0.000 0.443 104 G N 1.777 110.606 108.800 0.049 0.000 2.614 104 G HA2 -0.359 3.601 3.960 0.000 0.000 0.303 104 G HA3 -0.359 3.601 3.960 0.000 0.000 0.303 104 G C 0.775 175.583 174.900 -0.154 0.000 1.270 104 G CA 0.495 45.644 45.100 0.082 0.000 0.988 104 G HN 0.269 nan 8.290 nan 0.000 0.551 105 M N 1.596 120.903 119.600 -0.487 0.000 2.686 105 M HA 0.029 4.509 4.480 0.000 0.000 0.246 105 M C 1.923 177.980 176.300 -0.404 0.000 1.096 105 M CA 0.494 55.311 55.300 -0.804 0.000 1.076 105 M CB -0.361 30.862 32.600 -2.296 0.000 1.504 105 M HN 0.449 nan 8.290 nan 0.000 0.524 106 N N 1.039 119.690 118.700 -0.081 0.000 2.519 106 N HA -0.065 4.675 4.740 0.000 0.000 0.186 106 N C 1.573 177.085 175.510 0.004 0.000 1.062 106 N CA 0.942 54.087 53.050 0.158 0.000 0.910 106 N CB -0.001 38.572 38.487 0.143 0.000 0.958 106 N HN 0.363 nan 8.380 nan 0.000 0.445 107 A N 0.032 122.718 122.820 -0.224 0.000 2.067 107 A HA -0.087 4.234 4.320 0.000 0.000 0.219 107 A C 0.625 177.931 177.584 -0.463 0.000 1.158 107 A CA 0.413 52.182 52.037 -0.447 0.000 0.661 107 A CB -0.173 18.326 19.000 -0.834 0.000 0.801 107 A HN 0.267 nan 8.150 nan 0.000 0.452 108 W N 0.517 121.774 121.300 -0.072 0.000 2.317 108 W HA 0.379 5.040 4.660 0.000 0.000 0.327 108 W C 0.627 177.214 176.519 0.113 0.000 1.036 108 W CA -0.894 56.450 57.345 -0.001 0.000 1.419 108 W CB 0.805 30.224 29.460 -0.070 0.000 1.253 108 W HN -0.002 nan 8.180 nan 0.000 0.392 109 V N 3.653 123.692 119.914 0.207 0.000 2.332 109 V HA -0.340 3.780 4.120 0.000 0.000 0.248 109 V C 2.311 178.487 176.094 0.136 0.000 1.055 109 V CA 2.692 65.078 62.300 0.144 0.000 1.038 109 V CB -1.043 30.829 31.823 0.082 0.000 0.651 109 V HN 0.656 nan 8.190 nan 0.000 0.450 110 A N -0.974 121.945 122.820 0.164 0.000 1.930 110 A HA -0.269 4.052 4.320 0.000 0.000 0.217 110 A C 1.955 179.578 177.584 0.065 0.000 1.175 110 A CA 1.816 53.914 52.037 0.102 0.000 0.627 110 A CB -0.876 18.215 19.000 0.152 0.000 0.815 110 A HN 0.759 nan 8.150 nan 0.000 0.443 111 W N 0.840 122.136 121.300 -0.006 0.000 2.358 111 W HA -0.163 4.498 4.660 0.000 0.000 0.303 111 W C 2.303 178.768 176.519 -0.089 0.000 1.208 111 W CA 1.894 59.190 57.345 -0.081 0.000 1.274 111 W CB -0.128 29.275 29.460 -0.095 0.000 1.138 111 W HN 0.203 nan 8.180 nan 0.000 0.515 112 R N 0.058 120.588 120.500 0.050 0.000 2.081 112 R HA -0.166 4.174 4.340 0.000 0.000 0.235 112 R C 1.839 177.954 176.300 -0.308 0.000 1.131 112 R CA 2.006 57.986 56.100 -0.201 0.000 0.960 112 R CB -0.984 29.360 30.300 0.073 0.000 0.856 112 R HN 0.437 nan 8.270 nan 0.000 0.436 113 N N -0.317 118.258 118.700 -0.207 0.000 2.354 113 N HA -0.036 4.704 4.740 0.000 0.000 0.179 113 N C 1.335 176.644 175.510 -0.335 0.000 1.021 113 N CA 0.453 53.371 53.050 -0.221 0.000 0.887 113 N CB 0.240 38.642 38.487 -0.141 0.000 0.974 113 N HN 0.031 nan 8.380 nan 0.000 0.437 114 R N -0.816 119.398 120.500 -0.477 0.000 2.419 114 R HA 0.304 4.644 4.340 0.000 0.000 0.235 114 R C 0.809 176.726 176.300 -0.638 0.000 0.899 114 R CA 0.200 55.875 56.100 -0.708 0.000 1.048 114 R CB -0.079 29.376 30.300 -1.408 0.000 1.182 114 R HN 0.267 nan 8.270 nan 0.000 0.544 115 c N 0.385 118.610 118.600 -0.624 0.000 2.426 115 c HA 0.252 4.822 4.570 0.000 0.000 0.436 115 c C 1.177 174.877 174.090 -0.649 0.000 1.380 115 c CA -0.472 55.518 56.329 -0.566 0.000 2.446 115 c CB 0.318 42.463 42.510 -0.609 0.000 2.794 115 c HN 0.232 nan 8.230 nan 0.000 0.559 116 K N 1.243 120.974 120.400 -1.115 0.000 2.453 116 K HA 0.330 4.650 4.320 0.000 0.000 0.280 116 K C 1.072 177.432 176.600 -0.400 0.000 1.045 116 K CA 1.260 57.020 56.287 -0.877 0.000 1.059 116 K CB -0.243 31.576 32.500 -1.133 0.000 0.901 116 K HN 0.675 nan 8.250 nan 0.000 0.475 117 G N 2.401 111.072 108.800 -0.214 0.000 2.213 117 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 117 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 117 G C 0.178 175.028 174.900 -0.085 0.000 0.991 117 G CA 0.360 45.386 45.100 -0.123 0.000 0.629 117 G HN 0.833 nan 8.290 nan 0.000 0.517 118 T N -1.908 112.593 114.554 -0.088 0.000 2.923 118 T HA 0.552 4.902 4.350 0.000 0.000 0.281 118 T C -0.089 174.634 174.700 0.039 0.000 0.995 118 T CA 0.312 62.400 62.100 -0.021 0.000 0.985 118 T CB 1.997 70.863 68.868 -0.003 0.000 1.114 118 T HN 0.071 nan 8.240 nan 0.000 0.548 119 D N 1.221 121.660 120.400 0.065 0.000 2.600 119 D HA 0.105 4.745 4.640 0.000 0.000 0.226 119 D C 1.688 178.085 176.300 0.161 0.000 1.119 119 D CA -0.315 53.733 54.000 0.080 0.000 1.051 119 D CB -0.542 40.283 40.800 0.041 0.000 1.106 119 D HN 0.515 nan 8.370 nan 0.000 0.491 120 V N 1.262 121.299 119.914 0.205 0.000 2.568 120 V HA -0.277 3.843 4.120 0.000 0.000 0.253 120 V C 2.148 178.444 176.094 0.336 0.000 1.072 120 V CA 1.653 64.159 62.300 0.343 0.000 1.084 120 V CB -0.979 30.994 31.823 0.251 0.000 0.676 120 V HN 0.360 nan 8.190 nan 0.000 0.469 121 Q N 1.571 121.489 119.800 0.197 0.000 2.234 121 Q HA -0.080 4.261 4.340 0.000 0.000 0.206 121 Q C 2.138 178.209 176.000 0.118 0.000 0.980 121 Q CA 2.073 57.968 55.803 0.152 0.000 0.869 121 Q CB -0.806 27.990 28.738 0.096 0.000 0.912 121 Q HN 0.754 nan 8.270 nan 0.000 0.436 122 A N -0.791 122.066 122.820 0.062 0.000 2.076 122 A HA -0.169 4.151 4.320 0.000 0.000 0.220 122 A C 1.465 178.947 177.584 -0.171 0.000 1.160 122 A CA 1.255 53.238 52.037 -0.090 0.000 0.653 122 A CB -1.060 17.825 19.000 -0.191 0.000 0.801 122 A HN 0.673 nan 8.150 nan 0.000 0.455 123 W N -0.060 121.291 121.300 0.085 0.000 2.699 123 W HA 0.107 4.767 4.660 0.000 0.000 0.249 123 W C 1.645 178.209 176.519 0.075 0.000 1.280 123 W CA 0.904 58.309 57.345 0.100 0.000 1.345 123 W CB -0.100 29.442 29.460 0.136 0.000 1.128 123 W HN 0.524 nan 8.180 nan 0.000 0.642 124 I N -2.791 117.901 120.570 0.203 0.000 4.154 124 I HA 0.347 4.517 4.170 0.000 0.000 0.334 124 I C 1.015 177.173 176.117 0.069 0.000 1.371 124 I CA -0.546 60.836 61.300 0.136 0.000 1.110 124 I CB -0.258 37.826 38.000 0.140 0.000 1.085 124 I HN -0.337 nan 8.210 nan 0.000 0.398 125 R N 2.128 122.650 120.500 0.037 0.000 2.594 125 R HA 0.391 4.731 4.340 0.000 0.000 0.272 125 R C 1.090 177.385 176.300 -0.008 0.000 1.074 125 R CA 1.127 57.231 56.100 0.006 0.000 1.105 125 R CB 0.615 30.903 30.300 -0.019 0.000 1.008 125 R HN 0.486 nan 8.270 nan 0.000 0.472 126 G N 2.102 110.898 108.800 -0.005 0.000 2.160 126 G HA2 -0.269 3.692 3.960 0.000 0.000 0.251 126 G HA3 -0.269 3.692 3.960 0.000 0.000 0.251 126 G C -0.374 174.525 174.900 -0.002 0.000 1.008 126 G CA 0.134 45.229 45.100 -0.009 0.000 0.724 126 G HN 0.614 nan 8.290 nan 0.000 0.514 127 c N 0.181 118.786 118.600 0.009 0.000 2.561 127 c HA 0.766 5.337 4.570 0.000 0.000 0.319 127 c C 0.487 174.585 174.090 0.014 0.000 1.198 127 c CA -1.419 54.917 56.329 0.013 0.000 1.665 127 c CB 1.685 44.209 42.510 0.023 0.000 2.258 127 c HN 0.450 nan 8.230 nan 0.000 0.493 128 R N 2.582 123.089 120.500 0.012 0.000 2.220 128 R HA 0.532 4.872 4.340 0.000 0.000 0.340 128 R C -0.576 175.734 176.300 0.016 0.000 1.076 128 R CA 0.145 56.252 56.100 0.012 0.000 0.920 128 R CB 0.013 30.318 30.300 0.009 0.000 1.062 128 R HN 0.652 nan 8.270 nan 0.000 0.469 129 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 0.022 0.000 0.813 129 L CB 0.000 42.076 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502