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 1vdp_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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 2 V N 5.070 124.974 119.914 -0.017 0.000 2.384 2 V HA 0.592 nan 4.120 nan 0.000 0.287 2 V C -0.650 175.468 176.094 0.040 0.000 1.020 2 V CA -0.930 61.428 62.300 0.097 0.000 0.850 2 V CB 0.273 32.150 31.823 0.089 0.000 0.987 2 V HN 0.282 8.433 8.190 -0.064 0.000 0.436 3 F N 6.865 126.845 119.950 0.051 0.000 2.418 3 F HA 0.078 nan 4.527 nan 0.000 0.341 3 F C 0.892 176.645 175.800 -0.078 0.000 1.120 3 F CA 0.071 58.041 58.000 -0.050 0.000 1.232 3 F CB 1.328 40.232 39.000 -0.159 0.000 1.175 3 F HN 0.697 9.328 8.300 0.550 0.000 0.569 4 G N 1.377 110.220 108.800 0.073 0.000 2.467 4 G HA2 0.102 nan 3.960 nan 0.000 0.257 4 G HA3 0.102 nan 3.960 nan 0.000 0.257 4 G C -1.036 173.769 174.900 -0.160 0.000 1.227 4 G CA -0.697 44.409 45.100 0.010 0.000 0.835 4 G HN 0.204 8.836 8.290 0.047 -0.314 0.556 5 R N 2.648 123.032 120.500 -0.193 0.000 2.083 5 R HA -0.292 nan 4.340 nan 0.000 0.237 5 R C 2.044 178.234 176.300 -0.183 0.000 1.137 5 R CA 3.630 59.526 56.100 -0.340 0.000 0.951 5 R CB 0.199 30.552 30.300 0.088 0.000 0.851 5 R HN 0.595 8.859 8.270 -0.010 0.000 0.434 6 c N -1.697 116.872 118.600 -0.052 0.000 2.468 6 c HA 0.009 nan 4.570 nan 0.000 0.277 6 c C 2.251 176.332 174.090 -0.015 0.000 1.400 6 c CA 1.338 57.657 56.329 -0.017 0.000 1.770 6 c CB -1.748 40.769 42.510 0.010 0.000 1.905 6 c HN 0.304 8.521 8.230 -0.021 0.000 0.519 7 E N 1.603 121.804 120.200 0.001 0.000 2.031 7 E HA -0.274 nan 4.350 nan 0.000 0.193 7 E C 1.935 178.599 176.600 0.107 0.000 0.994 7 E CA 3.148 59.600 56.400 0.086 0.000 0.800 7 E CB -0.286 29.494 29.700 0.134 0.000 0.752 7 E HN -0.076 8.169 8.360 -0.014 0.106 0.447 8 L N -0.626 120.580 121.223 -0.029 0.000 2.046 8 L HA -0.304 nan 4.340 nan 0.000 0.208 8 L C 1.580 178.303 176.870 -0.246 0.000 1.077 8 L CA 2.954 57.568 54.840 -0.376 0.000 0.747 8 L CB -0.492 41.168 42.059 -0.665 0.000 0.896 8 L HN 0.104 8.296 8.230 -0.062 0.000 0.432 9 A N -1.491 121.236 122.820 -0.155 0.000 1.908 9 A HA -0.427 nan 4.320 nan 0.000 0.218 9 A C 1.843 179.401 177.584 -0.043 0.000 1.181 9 A CA 3.309 55.308 52.037 -0.065 0.000 0.627 9 A CB -1.120 17.878 19.000 -0.005 0.000 0.818 9 A HN 0.296 8.344 8.150 -0.169 0.000 0.445 10 A N -2.545 120.260 122.820 -0.025 0.000 1.930 10 A HA -0.259 nan 4.320 nan 0.000 0.217 10 A C 1.799 179.376 177.584 -0.012 0.000 1.175 10 A CA 2.736 54.768 52.037 -0.009 0.000 0.627 10 A CB -0.695 18.311 19.000 0.009 0.000 0.815 10 A HN 0.034 8.171 8.150 -0.021 0.000 0.443 11 A N -0.987 121.828 122.820 -0.009 0.000 1.877 11 A HA -0.341 nan 4.320 nan 0.000 0.216 11 A C 2.372 179.977 177.584 0.035 0.000 1.186 11 A CA 3.043 55.098 52.037 0.029 0.000 0.620 11 A CB -0.746 18.239 19.000 -0.024 0.000 0.822 11 A HN -0.263 7.802 8.150 -0.020 0.073 0.443 12 M N -1.796 117.749 119.600 -0.091 0.000 2.132 12 M HA -0.414 nan 4.480 nan 0.000 0.263 12 M C 2.033 178.271 176.300 -0.104 0.000 1.065 12 M CA 3.919 59.135 55.300 -0.140 0.000 1.122 12 M CB 0.053 32.539 32.600 -0.189 0.000 1.365 12 M HN 0.079 8.288 8.290 -0.134 0.000 0.411 13 K N -0.416 119.945 120.400 -0.066 0.000 2.063 13 K HA -0.387 nan 4.320 nan 0.000 0.208 13 K C 2.469 179.029 176.600 -0.067 0.000 1.048 13 K CA 3.645 59.901 56.287 -0.051 0.000 0.928 13 K CB -0.056 32.432 32.500 -0.020 0.000 0.713 13 K HN -0.138 8.080 8.250 -0.054 0.000 0.442 14 R N -1.224 119.231 120.500 -0.076 0.000 2.127 14 R HA -0.162 nan 4.340 nan 0.000 0.238 14 R C 1.928 178.080 176.300 -0.248 0.000 1.134 14 R CA 2.222 58.233 56.100 -0.149 0.000 0.975 14 R CB -0.564 29.641 30.300 -0.158 0.000 0.865 14 R HN -0.163 8.076 8.270 -0.052 0.000 0.447 15 H N -3.120 115.864 119.070 -0.143 0.000 2.538 15 H HA 0.127 nan 4.556 nan 0.000 0.286 15 H C -0.514 174.676 175.328 -0.230 0.000 1.035 15 H CA -0.207 55.733 56.048 -0.180 0.000 1.169 15 H CB -0.252 29.381 29.762 -0.216 0.000 1.417 15 H HN -0.432 7.723 8.280 0.002 0.126 0.567 16 G N -1.913 106.814 108.800 -0.121 0.000 2.143 16 G HA2 -0.407 nan 3.960 nan 0.000 0.248 16 G HA3 -0.407 nan 3.960 nan 0.000 0.248 16 G C -0.239 174.554 174.900 -0.177 0.000 0.991 16 G CA 1.039 46.068 45.100 -0.119 0.000 0.689 16 G HN -0.243 7.802 8.290 -0.107 0.181 0.522 17 L N -2.230 118.814 121.223 -0.298 0.000 2.418 17 L HA -0.070 nan 4.340 nan 0.000 0.218 17 L C -0.011 176.762 176.870 -0.162 0.000 1.125 17 L CA 0.609 55.141 54.840 -0.513 0.000 0.835 17 L CB 0.259 41.721 42.059 -0.995 0.000 0.953 17 L HN -0.796 7.279 8.230 -0.257 0.000 0.454 18 D N -1.013 119.385 120.400 -0.004 0.000 2.382 18 D HA -0.202 nan 4.640 nan 0.000 0.259 18 D C 0.063 176.473 176.300 0.184 0.000 1.224 18 D CA 1.638 55.717 54.000 0.132 0.000 0.894 18 D CB -0.168 40.685 40.800 0.089 0.000 1.127 18 D HN -0.247 8.096 8.370 -0.045 0.000 0.487 19 N N 1.370 120.232 118.700 0.270 0.000 2.741 19 N HA -0.505 nan 4.740 nan 0.000 0.251 19 N C -0.816 174.833 175.510 0.231 0.000 1.112 19 N CA 1.382 54.567 53.050 0.224 0.000 0.750 19 N CB -1.725 36.834 38.487 0.119 0.000 1.119 19 N HN 0.160 8.748 8.380 0.347 0.000 0.561 20 Y N 2.445 122.882 120.300 0.227 0.000 2.496 20 Y HA -0.267 nan 4.550 nan 0.000 0.334 20 Y C 0.190 176.287 175.900 0.329 0.000 1.080 20 Y CA 2.200 60.414 58.100 0.189 0.000 1.355 20 Y CB 0.323 38.818 38.460 0.058 0.000 1.193 20 Y HN -0.325 8.110 8.280 0.488 0.138 0.523 21 R N 5.058 125.336 120.500 -0.371 0.000 3.758 21 R HA -0.348 nan 4.340 nan 0.000 0.299 21 R C -0.067 176.209 176.300 -0.040 0.000 1.182 21 R CA 0.240 56.250 56.100 -0.150 0.000 0.809 21 R CB -3.105 27.222 30.300 0.045 0.000 1.249 21 R HN 0.910 8.792 8.270 -0.647 0.000 0.497 22 G N -4.510 104.266 108.800 -0.040 0.000 2.143 22 G HA2 -0.441 nan 3.960 nan 0.000 0.248 22 G HA3 -0.441 nan 3.960 nan 0.000 0.248 22 G C -0.903 173.894 174.900 -0.173 0.000 0.991 22 G CA 0.165 45.196 45.100 -0.115 0.000 0.689 22 G HN 0.078 8.241 8.290 -0.011 0.121 0.522 23 Y N 1.490 121.875 120.300 0.142 0.000 2.385 23 Y HA 0.049 nan 4.550 nan 0.000 0.341 23 Y C -0.881 175.175 175.900 0.259 0.000 0.965 23 Y CA -1.959 56.218 58.100 0.128 0.000 1.180 23 Y CB 0.518 38.963 38.460 -0.025 0.000 1.139 23 Y HN -0.681 7.646 8.280 0.349 0.162 0.502 24 S N 4.067 119.949 115.700 0.302 0.000 2.576 24 S HA -0.125 nan 4.470 nan 0.000 0.272 24 S C 1.052 175.891 174.600 0.399 0.000 1.352 24 S CA -0.232 58.142 58.200 0.291 0.000 1.021 24 S CB 0.860 64.180 63.200 0.201 0.000 0.887 24 S HN 0.358 8.801 8.310 0.223 0.000 0.542 25 L N 2.983 124.416 121.223 0.350 0.000 2.051 25 L HA -0.319 nan 4.340 nan 0.000 0.214 25 L C 1.422 178.488 176.870 0.326 0.000 1.076 25 L CA 3.002 58.052 54.840 0.349 0.000 0.758 25 L CB -0.365 41.811 42.059 0.194 0.000 0.890 25 L HN 0.147 8.821 8.230 0.263 -0.286 0.433 26 G N -3.601 105.367 108.800 0.280 0.000 2.442 26 G HA2 -0.509 nan 3.960 nan 0.000 0.219 26 G HA3 -0.509 nan 3.960 nan 0.000 0.219 26 G C 1.314 176.363 174.900 0.248 0.000 1.141 26 G CA 2.229 47.514 45.100 0.307 0.000 0.763 26 G HN 0.446 8.876 8.290 0.257 0.014 0.554 27 N N 1.988 120.814 118.700 0.209 0.000 2.104 27 N HA -0.257 nan 4.740 nan 0.000 0.190 27 N C 2.049 177.504 175.510 -0.092 0.000 1.024 27 N CA 3.476 56.601 53.050 0.124 0.000 0.853 27 N CB -0.138 38.378 38.487 0.048 0.000 1.008 27 N HN -0.129 8.291 8.380 0.240 0.104 0.424 28 W N -0.507 120.777 121.300 -0.026 0.000 2.409 28 W HA -0.211 nan 4.660 nan 0.000 0.299 28 W C 2.122 178.550 176.519 -0.153 0.000 1.203 28 W CA 3.669 60.907 57.345 -0.179 0.000 1.298 28 W CB -0.035 29.328 29.460 -0.162 0.000 1.127 28 W HN -0.547 7.647 8.180 0.177 0.092 0.528 29 V N -0.461 119.538 119.914 0.141 0.000 2.343 29 V HA -0.541 nan 4.120 nan 0.000 0.247 29 V C 1.870 177.896 176.094 -0.114 0.000 1.051 29 V CA 4.574 66.927 62.300 0.088 0.000 1.036 29 V CB -1.073 30.852 31.823 0.170 0.000 0.654 29 V HN 0.091 8.408 8.190 0.212 0.000 0.451 30 c N -0.363 118.011 118.600 -0.377 0.000 2.432 30 c HA -0.417 nan 4.570 nan 0.000 0.277 30 c C 1.598 175.494 174.090 -0.324 0.000 1.249 30 c CA 3.969 59.810 56.329 -0.814 0.000 1.725 30 c CB -2.427 39.669 42.510 -0.689 0.000 2.028 30 c HN -0.049 8.069 8.230 -0.187 0.000 0.477 31 A N -0.341 122.417 122.820 -0.104 0.000 1.877 31 A HA -0.367 nan 4.320 nan 0.000 0.216 31 A C 1.749 179.244 177.584 -0.148 0.000 1.186 31 A CA 3.285 55.285 52.037 -0.061 0.000 0.620 31 A CB -0.791 18.045 19.000 -0.273 0.000 0.822 31 A HN 0.071 8.173 8.150 -0.079 0.000 0.443 32 A N -2.353 120.377 122.820 -0.150 0.000 1.933 32 A HA -0.292 nan 4.320 nan 0.000 0.218 32 A C 1.965 179.387 177.584 -0.271 0.000 1.175 32 A CA 2.881 54.863 52.037 -0.092 0.000 0.628 32 A CB -0.700 18.347 19.000 0.077 0.000 0.814 32 A HN 0.011 8.093 8.150 -0.115 0.000 0.444 33 K N 0.040 120.091 120.400 -0.581 0.000 2.026 33 K HA -0.270 nan 4.320 nan 0.000 0.208 33 K C 2.448 178.470 176.600 -0.964 0.000 1.048 33 K CA 2.449 57.977 56.287 -1.264 0.000 0.929 33 K CB -0.172 31.398 32.500 -1.549 0.000 0.713 33 K HN -0.248 7.680 8.250 -0.404 0.080 0.439 34 F N -2.532 117.212 119.950 -0.344 0.000 2.743 34 F HA 0.007 nan 4.527 nan 0.000 0.297 34 F C 1.849 177.576 175.800 -0.122 0.000 1.131 34 F CA 2.150 60.028 58.000 -0.204 0.000 1.426 34 F CB 0.150 39.052 39.000 -0.165 0.000 1.116 34 F HN -0.157 7.855 8.300 -0.479 0.000 0.583 35 E N -0.436 119.755 120.200 -0.014 0.000 2.086 35 E HA -0.072 nan 4.350 nan 0.000 0.190 35 E C 1.014 177.610 176.600 -0.007 0.000 0.975 35 E CA 2.014 58.434 56.400 0.033 0.000 0.813 35 E CB 0.390 30.121 29.700 0.053 0.000 0.768 35 E HN -0.028 8.156 8.360 -0.096 0.119 0.457 36 S N -4.959 110.699 115.700 -0.071 0.000 2.728 36 S HA 0.102 nan 4.470 nan 0.000 0.257 36 S C 0.092 174.634 174.600 -0.096 0.000 1.060 36 S CA -0.477 57.697 58.200 -0.045 0.000 1.126 36 S CB 2.214 65.419 63.200 0.009 0.000 1.099 36 S HN -0.355 7.872 8.310 -0.139 0.000 0.617 37 N N 3.036 121.578 118.700 -0.264 0.000 2.725 37 N HA -0.345 nan 4.740 nan 0.000 0.251 37 N C -0.581 174.791 175.510 -0.229 0.000 1.031 37 N CA 1.217 54.009 53.050 -0.430 0.000 0.720 37 N CB -0.954 37.383 38.487 -0.250 0.000 0.930 37 N HN -0.340 7.854 8.380 -0.311 0.000 0.543 38 F N -9.264 110.661 119.950 -0.041 0.000 3.006 38 F HA -0.473 nan 4.527 nan 0.000 0.289 38 F C -1.482 174.386 175.800 0.114 0.000 0.772 38 F CA 0.797 58.813 58.000 0.027 0.000 1.162 38 F CB -2.839 36.202 39.000 0.069 0.000 1.382 38 F HN -0.425 7.728 8.300 -0.225 0.012 0.406 39 N N 0.217 119.040 118.700 0.206 0.000 2.420 39 N HA 0.236 nan 4.740 nan 0.000 0.249 39 N C 1.514 177.116 175.510 0.154 0.000 1.033 39 N CA -0.623 52.525 53.050 0.163 0.000 0.944 39 N CB 1.178 39.719 38.487 0.090 0.000 1.113 39 N HN -0.819 7.447 8.380 0.116 0.183 0.502 40 T N 4.032 118.698 114.554 0.186 0.000 2.929 40 T HA -0.178 nan 4.350 nan 0.000 0.271 40 T C 1.254 176.027 174.700 0.120 0.000 1.085 40 T CA 2.452 64.649 62.100 0.162 0.000 1.125 40 T CB -0.285 68.698 68.868 0.191 0.000 0.874 40 T HN 0.760 9.128 8.240 0.214 0.000 0.494 41 Q N -0.512 119.349 119.800 0.101 0.000 2.319 41 Q HA 0.085 nan 4.340 nan 0.000 0.202 41 Q C -0.561 175.484 176.000 0.075 0.000 0.896 41 Q CA -0.698 55.158 55.803 0.089 0.000 0.942 41 Q CB 0.446 29.226 28.738 0.069 0.000 1.083 41 Q HN -0.499 8.085 8.270 0.099 -0.255 0.510 42 A N 0.585 123.444 122.820 0.066 0.000 2.546 42 A HA -0.121 nan 4.320 nan 0.000 0.243 42 A C -1.996 175.592 177.584 0.006 0.000 1.063 42 A CA 1.528 53.586 52.037 0.034 0.000 0.757 42 A CB 0.652 19.670 19.000 0.030 0.000 0.991 42 A HN -0.661 7.380 8.150 0.078 0.155 0.503 43 T N -1.917 112.609 114.554 -0.048 0.000 2.893 43 T HA 0.513 nan 4.350 nan 0.000 0.293 43 T C -1.570 173.039 174.700 -0.151 0.000 1.027 43 T CA -2.327 59.669 62.100 -0.172 0.000 0.988 43 T CB 2.579 71.321 68.868 -0.211 0.000 1.043 43 T HN -0.210 8.011 8.240 -0.031 0.000 0.461 44 N N 2.349 120.933 118.700 -0.192 0.000 2.352 44 N HA 0.130 nan 4.740 nan 0.000 0.291 44 N C -1.710 173.716 175.510 -0.139 0.000 1.040 44 N CA -0.338 52.643 53.050 -0.114 0.000 0.864 44 N CB 3.504 41.956 38.487 -0.058 0.000 1.440 44 N HN 0.304 8.512 8.380 -0.287 0.000 0.483 45 R N 4.173 124.614 120.500 -0.098 0.000 2.254 45 R HA 0.371 nan 4.340 nan 0.000 0.318 45 R C -0.612 175.657 176.300 -0.053 0.000 1.031 45 R CA -0.772 55.278 56.100 -0.084 0.000 0.905 45 R CB 0.298 30.562 30.300 -0.060 0.000 1.050 45 R HN 0.405 8.630 8.270 -0.076 0.000 0.456 46 N N 6.075 124.745 118.700 -0.050 0.000 2.472 46 N HA 0.324 nan 4.740 nan 0.000 0.289 46 N C 1.568 177.060 175.510 -0.029 0.000 1.156 46 N CA -0.440 52.592 53.050 -0.031 0.000 0.940 46 N CB 2.638 41.108 38.487 -0.027 0.000 1.200 46 N HN 0.500 8.842 8.380 -0.063 0.000 0.511 47 T N -3.161 111.383 114.554 -0.018 0.000 2.881 47 T HA -0.189 nan 4.350 nan 0.000 0.270 47 T C 0.425 175.114 174.700 -0.020 0.000 1.068 47 T CA 2.397 64.488 62.100 -0.015 0.000 1.131 47 T CB -0.395 68.469 68.868 -0.007 0.000 0.871 47 T HN 0.484 8.717 8.240 -0.011 0.000 0.479 48 D N 0.300 120.684 120.400 -0.026 0.000 2.352 48 D HA -0.045 nan 4.640 nan 0.000 0.232 48 D C 1.410 177.677 176.300 -0.055 0.000 1.055 48 D CA -0.934 53.044 54.000 -0.037 0.000 0.891 48 D CB -1.488 39.290 40.800 -0.037 0.000 0.897 48 D HN -0.334 7.992 8.370 -0.023 0.030 0.529 49 G N -0.336 108.435 108.800 -0.048 0.000 2.162 49 G HA2 -0.418 nan 3.960 nan 0.000 0.260 49 G HA3 -0.418 nan 3.960 nan 0.000 0.260 49 G C -0.307 174.555 174.900 -0.063 0.000 0.976 49 G CA 0.535 45.606 45.100 -0.049 0.000 0.655 49 G HN -0.122 8.041 8.290 -0.039 0.103 0.533 50 S N 0.531 116.179 115.700 -0.087 0.000 2.693 50 S HA 0.574 nan 4.470 nan 0.000 0.276 50 S C -1.351 173.213 174.600 -0.059 0.000 1.192 50 S CA -0.498 57.646 58.200 -0.094 0.000 0.994 50 S CB 2.625 65.712 63.200 -0.190 0.000 1.012 50 S HN -0.610 7.819 8.310 -0.089 -0.172 0.550 51 T N 1.529 116.065 114.554 -0.031 0.000 2.893 51 T HA 0.454 nan 4.350 nan 0.000 0.293 51 T C -2.049 172.541 174.700 -0.183 0.000 1.027 51 T CA 0.178 62.179 62.100 -0.165 0.000 0.988 51 T CB 3.297 71.992 68.868 -0.289 0.000 1.043 51 T HN 0.894 9.160 8.240 0.044 0.000 0.461 52 D N 3.823 124.067 120.400 -0.261 0.000 2.232 52 D HA 0.651 nan 4.640 nan 0.000 0.242 52 D C -1.100 175.028 176.300 -0.288 0.000 1.093 52 D CA -1.163 52.771 54.000 -0.110 0.000 0.845 52 D CB 2.067 42.862 40.800 -0.008 0.000 1.124 52 D HN 0.771 8.875 8.370 -0.259 0.110 0.467 53 Y N 1.679 122.032 120.300 0.089 0.000 2.364 53 Y HA 0.436 nan 4.550 nan 0.000 0.340 53 Y C -0.098 175.850 175.900 0.079 0.000 0.975 53 Y CA -0.941 57.204 58.100 0.076 0.000 1.089 53 Y CB 2.521 41.023 38.460 0.069 0.000 1.192 53 Y HN 0.673 9.092 8.280 0.330 0.059 0.454 54 G N 3.665 112.590 108.800 0.209 0.000 2.698 54 G HA2 -0.397 nan 3.960 nan 0.000 0.225 54 G HA3 -0.397 nan 3.960 nan 0.000 0.225 54 G C 0.576 175.540 174.900 0.108 0.000 1.345 54 G CA -0.231 44.962 45.100 0.154 0.000 0.871 54 G HN 0.517 8.906 8.290 0.166 0.000 0.540 55 I N -2.921 117.697 120.570 0.081 0.000 2.423 55 I HA -0.328 nan 4.170 nan 0.000 0.254 55 I C 0.110 176.239 176.117 0.021 0.000 1.151 55 I CA 2.912 64.242 61.300 0.050 0.000 1.421 55 I CB -0.035 37.964 38.000 -0.000 0.000 1.079 55 I HN 0.378 8.635 8.210 0.078 0.000 0.431 56 L N -4.008 117.239 121.223 0.041 0.000 2.910 56 L HA 0.160 nan 4.340 nan 0.000 0.252 56 L C -0.771 176.246 176.870 0.245 0.000 1.195 56 L CA -1.501 53.367 54.840 0.047 0.000 1.003 56 L CB 0.038 42.087 42.059 -0.016 0.000 1.328 56 L HN -0.622 7.621 8.230 0.062 0.025 0.540 57 Q N -3.953 115.967 119.800 0.200 0.000 2.443 57 Q HA -0.480 nan 4.340 nan 0.000 0.337 57 Q C -0.624 175.541 176.000 0.276 0.000 1.401 57 Q CA 1.275 57.206 55.803 0.212 0.000 0.943 57 Q CB -2.748 26.102 28.738 0.187 0.000 1.177 57 Q HN -0.373 7.801 8.270 0.145 0.183 0.394 58 I N -1.123 119.621 120.570 0.291 0.000 2.575 58 I HA -0.095 nan 4.170 nan 0.000 0.285 58 I C -0.669 175.657 176.117 0.349 0.000 1.085 58 I CA 0.210 61.683 61.300 0.288 0.000 1.403 58 I CB 1.241 39.387 38.000 0.243 0.000 1.409 58 I HN -0.525 7.851 8.210 0.277 0.000 0.557 59 N N 5.527 124.470 118.700 0.404 0.000 2.479 59 N HA 0.229 nan 4.740 nan 0.000 0.285 59 N C 1.145 176.824 175.510 0.281 0.000 1.075 59 N CA -0.312 52.937 53.050 0.332 0.000 0.967 59 N CB 1.337 40.023 38.487 0.332 0.000 1.137 59 N HN 0.091 8.757 8.380 0.476 0.000 0.472 60 S N 6.474 122.281 115.700 0.177 0.000 2.481 60 S HA -0.207 nan 4.470 nan 0.000 0.231 60 S C 0.654 175.168 174.600 -0.143 0.000 0.996 60 S CA 3.231 61.480 58.200 0.082 0.000 0.942 60 S CB -0.028 63.266 63.200 0.158 0.000 0.768 60 S HN 0.628 9.051 8.310 0.189 0.000 0.520 61 R N 0.374 120.632 120.500 -0.403 0.000 2.092 61 R HA -0.161 nan 4.340 nan 0.000 0.231 61 R C 0.682 176.504 176.300 -0.796 0.000 1.119 61 R CA 3.164 58.819 56.100 -0.741 0.000 0.970 61 R CB 0.223 29.756 30.300 -1.278 0.000 0.864 61 R HN 0.088 8.086 8.270 -0.399 0.032 0.440 62 W N -5.491 115.650 121.300 -0.266 0.000 2.904 62 W HA 0.234 nan 4.660 nan 0.000 0.265 62 W C 2.055 178.162 176.519 -0.687 0.000 1.138 62 W CA 1.452 58.421 57.345 -0.627 0.000 1.455 62 W CB 1.437 30.242 29.460 -1.092 0.000 0.924 62 W HN -0.740 7.216 8.180 -0.374 0.000 0.619 63 W N -3.133 118.281 121.300 0.189 0.000 2.842 63 W HA 0.087 nan 4.660 nan 0.000 0.267 63 W C -0.922 175.635 176.519 0.062 0.000 1.219 63 W CA 1.439 58.864 57.345 0.133 0.000 1.458 63 W CB 2.409 31.958 29.460 0.149 0.000 1.006 63 W HN -0.223 8.035 8.180 0.130 0.000 0.603 64 c N -5.610 113.106 118.600 0.193 0.000 2.898 64 c HA 0.594 nan 4.570 nan 0.000 0.304 64 c C -1.857 172.228 174.090 -0.008 0.000 1.237 64 c CA -3.105 53.268 56.329 0.073 0.000 1.529 64 c CB 3.149 45.677 42.510 0.029 0.000 2.021 64 c HN -0.778 7.558 8.230 0.178 0.000 0.474 65 N N 1.504 120.178 118.700 -0.043 0.000 2.419 65 N HA 0.094 nan 4.740 nan 0.000 0.264 65 N C -0.213 175.235 175.510 -0.102 0.000 1.031 65 N CA -0.592 52.422 53.050 -0.060 0.000 0.951 65 N CB 1.758 40.219 38.487 -0.043 0.000 1.101 65 N HN 0.474 8.833 8.380 -0.035 0.000 0.488 66 D N 5.819 126.168 120.400 -0.085 0.000 2.469 66 D HA 0.075 nan 4.640 nan 0.000 0.215 66 D C 0.506 176.789 176.300 -0.028 0.000 1.154 66 D CA -1.649 52.301 54.000 -0.084 0.000 0.832 66 D CB -0.446 40.332 40.800 -0.037 0.000 1.008 66 D HN 0.362 8.698 8.370 -0.056 0.000 0.506 67 G N -0.089 108.693 108.800 -0.030 0.000 2.196 67 G HA2 -0.337 nan 3.960 nan 0.000 0.268 67 G HA3 -0.337 nan 3.960 nan 0.000 0.268 67 G C 0.272 175.164 174.900 -0.013 0.000 0.975 67 G CA 1.149 46.237 45.100 -0.021 0.000 0.648 67 G HN 0.100 8.597 8.290 -0.040 -0.232 0.538 68 R N -2.355 118.142 120.500 -0.004 0.000 2.596 68 R HA 0.267 nan 4.340 nan 0.000 0.369 68 R C -0.564 175.726 176.300 -0.016 0.000 1.042 68 R CA -0.668 55.430 56.100 -0.003 0.000 1.120 68 R CB 1.135 31.444 30.300 0.014 0.000 1.353 68 R HN -0.577 7.868 8.270 0.003 -0.174 0.564 69 T N 4.825 119.359 114.554 -0.034 0.000 2.770 69 T HA 0.508 nan 4.350 nan 0.000 0.283 69 T C -2.600 172.055 174.700 -0.076 0.000 0.988 69 T CA -2.043 60.019 62.100 -0.064 0.000 0.957 69 T CB 1.249 70.062 68.868 -0.091 0.000 0.930 69 T HN -0.193 8.027 8.240 -0.034 0.000 0.443 70 P HA 0.050 nan 4.420 nan 0.000 0.271 70 P C 0.478 177.727 177.300 -0.086 0.000 1.216 70 P CA -0.157 62.904 63.100 -0.065 0.000 0.771 70 P CB 0.316 31.986 31.700 -0.050 0.000 0.864 71 G N 1.553 110.311 108.800 -0.070 0.000 2.249 71 G HA2 -0.313 nan 3.960 nan 0.000 0.273 71 G HA3 -0.313 nan 3.960 nan 0.000 0.273 71 G C -0.497 174.340 174.900 -0.105 0.000 1.036 71 G CA 0.061 45.119 45.100 -0.070 0.000 0.824 71 G HN 0.394 8.651 8.290 -0.055 0.000 0.504 72 S N -0.567 115.063 115.700 -0.116 0.000 2.565 72 S HA 0.130 nan 4.470 nan 0.000 0.276 72 S C -0.352 174.187 174.600 -0.101 0.000 1.326 72 S CA 0.254 58.364 58.200 -0.150 0.000 1.045 72 S CB 1.303 64.424 63.200 -0.131 0.000 0.918 72 S HN -0.568 7.667 8.310 -0.094 0.018 0.505 73 R N 2.062 122.495 120.500 -0.112 0.000 2.598 73 R HA 0.138 nan 4.340 nan 0.000 0.279 73 R C -0.859 175.394 176.300 -0.079 0.000 0.984 73 R CA -1.968 54.086 56.100 -0.077 0.000 0.999 73 R CB 1.373 31.633 30.300 -0.067 0.000 1.114 73 R HN 0.332 8.501 8.270 -0.169 0.000 0.493 74 N N 2.146 120.819 118.700 -0.045 0.000 2.886 74 N HA 0.117 nan 4.740 nan 0.000 0.285 74 N C 0.519 176.045 175.510 0.027 0.000 1.706 74 N CA -0.807 52.238 53.050 -0.008 0.000 0.904 74 N CB 0.046 38.531 38.487 -0.004 0.000 1.224 74 N HN 0.200 8.558 8.380 -0.037 0.000 0.488 75 L N 2.024 123.255 121.223 0.014 0.000 2.083 75 L HA -0.221 nan 4.340 nan 0.000 0.209 75 L C 1.080 178.082 176.870 0.219 0.000 1.083 75 L CA 2.450 57.339 54.840 0.081 0.000 0.752 75 L CB -0.650 41.365 42.059 -0.075 0.000 0.899 75 L HN 0.652 8.809 8.230 -0.065 0.034 0.433 76 c N -3.504 115.273 118.600 0.295 0.000 2.562 76 c HA -0.084 nan 4.570 nan 0.000 0.266 76 c C 0.051 174.215 174.090 0.122 0.000 1.382 76 c CA 0.064 56.528 56.329 0.226 0.000 1.742 76 c CB -1.235 41.418 42.510 0.238 0.000 1.812 76 c HN -0.142 8.178 8.230 0.337 0.112 0.559 77 N N -0.865 117.892 118.700 0.094 0.000 2.756 77 N HA -0.352 nan 4.740 nan 0.000 0.248 77 N C -1.754 173.777 175.510 0.034 0.000 1.062 77 N CA 0.916 53.997 53.050 0.052 0.000 0.696 77 N CB -1.445 37.070 38.487 0.047 0.000 0.946 77 N HN -0.290 7.983 8.380 0.106 0.170 0.548 78 I N -8.323 112.266 120.570 0.032 0.000 2.865 78 I HA 0.632 nan 4.170 nan 0.000 0.302 78 I C -2.536 173.570 176.117 -0.019 0.000 1.140 78 I CA -3.455 57.850 61.300 0.008 0.000 1.021 78 I CB 2.987 40.994 38.000 0.012 0.000 1.233 78 I HN -0.616 7.623 8.210 0.048 0.000 0.427 79 P HA 0.107 nan 4.420 nan 0.000 0.271 79 P C 0.312 177.531 177.300 -0.136 0.000 1.216 79 P CA -0.506 62.545 63.100 -0.082 0.000 0.776 79 P CB 0.273 31.933 31.700 -0.067 0.000 0.881 80 c N 3.150 121.598 118.600 -0.253 0.000 2.419 80 c HA -0.249 nan 4.570 nan 0.000 0.281 80 c C 2.363 176.192 174.090 -0.435 0.000 1.336 80 c CA 3.145 59.185 56.329 -0.480 0.000 1.770 80 c CB -1.261 40.590 42.510 -1.100 0.000 1.929 80 c HN 0.653 8.627 8.230 -0.241 0.112 0.509 81 S N 0.837 116.373 115.700 -0.273 0.000 2.423 81 S HA -0.260 nan 4.470 nan 0.000 0.231 81 S C 1.464 176.028 174.600 -0.061 0.000 1.014 81 S CA 3.296 61.421 58.200 -0.126 0.000 0.965 81 S CB -0.938 62.220 63.200 -0.069 0.000 0.785 81 S HN 0.292 8.432 8.310 -0.241 0.026 0.495 82 A N 1.999 124.782 122.820 -0.062 0.000 2.070 82 A HA -0.139 nan 4.320 nan 0.000 0.220 82 A C 1.071 178.649 177.584 -0.009 0.000 1.159 82 A CA 2.432 54.453 52.037 -0.027 0.000 0.656 82 A CB -0.759 18.225 19.000 -0.026 0.000 0.800 82 A HN -0.405 7.583 8.150 -0.084 0.111 0.453 83 L N -4.681 116.537 121.223 -0.010 0.000 2.554 83 L HA -0.089 nan 4.340 nan 0.000 0.226 83 L C 0.066 176.983 176.870 0.078 0.000 1.137 83 L CA 0.774 55.638 54.840 0.039 0.000 0.863 83 L CB -0.187 41.919 42.059 0.079 0.000 0.985 83 L HN -0.522 7.509 8.230 -0.056 0.165 0.451 84 L N -3.615 117.651 121.223 0.071 0.000 2.741 84 L HA 0.058 nan 4.340 nan 0.000 0.237 84 L C -0.618 176.296 176.870 0.073 0.000 1.178 84 L CA -1.172 53.728 54.840 0.101 0.000 0.973 84 L CB -0.690 41.444 42.059 0.125 0.000 1.255 84 L HN -0.573 7.481 8.230 0.035 0.197 0.498 85 S N 0.513 116.247 115.700 0.056 0.000 2.672 85 S HA 0.123 nan 4.470 nan 0.000 0.276 85 S C 0.369 175.014 174.600 0.075 0.000 1.207 85 S CA -0.407 57.824 58.200 0.051 0.000 1.002 85 S CB 1.667 64.886 63.200 0.032 0.000 0.998 85 S HN -0.839 7.432 8.310 0.048 0.067 0.542 86 S N -1.197 114.541 115.700 0.065 0.000 2.447 86 S HA -0.095 nan 4.470 nan 0.000 0.233 86 S C -0.619 174.064 174.600 0.137 0.000 1.006 86 S CA 2.099 60.348 58.200 0.081 0.000 0.957 86 S CB 0.276 63.477 63.200 0.002 0.000 0.773 86 S HN 0.179 8.515 8.310 0.042 0.000 0.507 87 D N 0.117 120.572 120.400 0.091 0.000 2.325 87 D HA 0.029 nan 4.640 nan 0.000 0.251 87 D C 0.260 176.578 176.300 0.031 0.000 1.196 87 D CA -0.569 53.480 54.000 0.081 0.000 0.866 87 D CB 0.582 41.411 40.800 0.048 0.000 1.101 87 D HN -0.515 7.855 8.370 0.062 0.037 0.476 88 I N 0.154 120.709 120.570 -0.025 0.000 3.564 88 I HA 0.095 nan 4.170 nan 0.000 0.294 88 I C 0.816 176.734 176.117 -0.332 0.000 1.289 88 I CA 0.553 61.747 61.300 -0.176 0.000 1.325 88 I CB -0.127 37.700 38.000 -0.289 0.000 1.039 88 I HN 0.199 8.428 8.210 0.032 0.000 0.474 89 T N 3.647 117.988 114.554 -0.354 0.000 2.620 89 T HA -0.493 nan 4.350 nan 0.000 0.267 89 T C 1.343 175.932 174.700 -0.184 0.000 1.044 89 T CA 5.328 67.235 62.100 -0.321 0.000 1.161 89 T CB -0.921 67.921 68.868 -0.044 0.000 0.862 89 T HN -0.407 7.810 8.240 -0.224 -0.111 0.438 90 A N -0.358 122.402 122.820 -0.101 0.000 1.877 90 A HA -0.313 nan 4.320 nan 0.000 0.216 90 A C 1.838 179.379 177.584 -0.071 0.000 1.186 90 A CA 3.227 55.227 52.037 -0.062 0.000 0.620 90 A CB -0.897 18.086 19.000 -0.030 0.000 0.822 90 A HN 0.244 8.346 8.150 -0.080 0.000 0.443 91 S N -1.517 114.134 115.700 -0.082 0.000 2.370 91 S HA -0.345 nan 4.470 nan 0.000 0.226 91 S C 2.216 176.736 174.600 -0.133 0.000 1.033 91 S CA 4.087 62.245 58.200 -0.071 0.000 1.011 91 S CB -0.234 62.929 63.200 -0.062 0.000 0.852 91 S HN -0.146 8.115 8.310 -0.083 0.000 0.457 92 V N 1.883 121.652 119.914 -0.241 0.000 2.358 92 V HA -0.459 nan 4.120 nan 0.000 0.246 92 V C 1.353 177.284 176.094 -0.272 0.000 1.047 92 V CA 4.620 66.724 62.300 -0.328 0.000 1.035 92 V CB -0.745 30.811 31.823 -0.444 0.000 0.658 92 V HN 0.150 8.175 8.190 -0.274 0.000 0.452 93 N N -1.236 117.349 118.700 -0.191 0.000 2.188 93 N HA -0.318 nan 4.740 nan 0.000 0.184 93 N C 1.889 177.345 175.510 -0.090 0.000 1.018 93 N CA 3.416 56.386 53.050 -0.134 0.000 0.858 93 N CB 0.082 38.524 38.487 -0.076 0.000 0.989 93 N HN -0.284 7.987 8.380 -0.182 0.000 0.426 94 c N -0.105 118.458 118.600 -0.061 0.000 2.457 94 c HA -0.160 nan 4.570 nan 0.000 0.278 94 c C 1.398 175.438 174.090 -0.083 0.000 1.309 94 c CA 2.623 58.931 56.329 -0.034 0.000 1.735 94 c CB -1.957 40.562 42.510 0.015 0.000 1.992 94 c HN 0.004 8.195 8.230 -0.065 0.000 0.493 95 A N 0.514 123.313 122.820 -0.035 0.000 1.940 95 A HA -0.403 nan 4.320 nan 0.000 0.219 95 A C 1.654 179.300 177.584 0.104 0.000 1.176 95 A CA 3.406 55.522 52.037 0.131 0.000 0.631 95 A CB -0.891 18.158 19.000 0.082 0.000 0.814 95 A HN 0.278 8.391 8.150 -0.062 0.000 0.446 96 K N -2.647 117.687 120.400 -0.110 0.000 2.103 96 K HA -0.420 nan 4.320 nan 0.000 0.207 96 K C 2.171 178.818 176.600 0.079 0.000 1.048 96 K CA 3.494 59.715 56.287 -0.109 0.000 0.930 96 K CB -0.299 32.006 32.500 -0.324 0.000 0.716 96 K HN -0.177 7.953 8.250 -0.201 0.000 0.444 97 K N -1.627 118.768 120.400 -0.009 0.000 2.031 97 K HA -0.229 nan 4.320 nan 0.000 0.205 97 K C 2.256 178.768 176.600 -0.147 0.000 1.049 97 K CA 2.536 58.815 56.287 -0.014 0.000 0.939 97 K CB -0.055 32.449 32.500 0.007 0.000 0.717 97 K HN -0.717 7.396 8.250 -0.053 0.105 0.438 98 I N -1.133 119.194 120.570 -0.406 0.000 2.252 98 I HA -0.358 nan 4.170 nan 0.000 0.245 98 I C 1.879 177.823 176.117 -0.289 0.000 1.102 98 I CA 3.560 64.451 61.300 -0.682 0.000 1.385 98 I CB 0.442 37.836 38.000 -1.010 0.000 1.064 98 I HN -0.415 7.584 8.210 -0.351 0.000 0.414 99 V N -0.131 119.798 119.914 0.025 0.000 2.626 99 V HA -0.395 nan 4.120 nan 0.000 0.252 99 V C 0.575 176.727 176.094 0.098 0.000 1.067 99 V CA 3.289 65.666 62.300 0.129 0.000 1.081 99 V CB -0.357 31.735 31.823 0.449 0.000 0.686 99 V HN 0.321 8.614 8.190 0.171 0.000 0.468 100 S N -2.099 113.669 115.700 0.114 0.000 2.671 100 S HA -0.006 nan 4.470 nan 0.000 0.220 100 S C -0.014 174.618 174.600 0.054 0.000 0.951 100 S CA 1.608 59.865 58.200 0.094 0.000 0.932 100 S CB -0.242 63.033 63.200 0.126 0.000 0.777 100 S HN -0.535 7.830 8.310 0.126 0.020 0.508 101 D N 0.291 120.703 120.400 0.020 0.000 2.395 101 D HA 0.131 nan 4.640 nan 0.000 0.226 101 D C 0.212 176.518 176.300 0.010 0.000 1.146 101 D CA -0.894 53.133 54.000 0.044 0.000 0.830 101 D CB -0.133 40.731 40.800 0.107 0.000 0.958 101 D HN -0.510 7.674 8.370 -0.024 0.172 0.501 102 G N -2.115 106.687 108.800 0.003 0.000 2.163 102 G HA2 -0.331 nan 3.960 nan 0.000 0.213 102 G HA3 -0.331 nan 3.960 nan 0.000 0.213 102 G C 0.057 174.950 174.900 -0.010 0.000 0.991 102 G CA 0.241 45.340 45.100 -0.001 0.000 0.653 102 G HN 0.289 8.503 8.290 0.012 0.083 0.518 103 N N -0.344 118.340 118.700 -0.027 0.000 2.116 103 N HA 0.152 nan 4.740 nan 0.000 0.230 103 N C 0.160 175.658 175.510 -0.020 0.000 1.326 103 N CA -0.545 52.489 53.050 -0.026 0.000 0.867 103 N CB 0.984 39.430 38.487 -0.068 0.000 1.174 103 N HN -0.127 8.230 8.380 -0.039 0.000 0.506 104 G N 0.474 109.273 108.800 -0.002 0.000 2.602 104 G HA2 -0.505 nan 3.960 nan 0.000 0.306 104 G HA3 -0.505 nan 3.960 nan 0.000 0.306 104 G C 0.397 175.127 174.900 -0.284 0.000 1.301 104 G CA 0.909 46.008 45.100 0.000 0.000 0.974 104 G HN -0.267 8.031 8.290 0.013 0.000 0.547 105 M N 2.962 122.104 119.600 -0.763 0.000 2.618 105 M HA -0.225 nan 4.480 nan 0.000 0.240 105 M C 1.676 177.657 176.300 -0.530 0.000 1.123 105 M CA 1.197 55.881 55.300 -1.027 0.000 1.060 105 M CB -0.326 30.764 32.600 -2.515 0.000 1.535 105 M HN -0.265 7.532 8.290 -0.821 0.000 0.507 106 N N 1.213 119.826 118.700 -0.145 0.000 2.513 106 N HA -0.265 nan 4.740 nan 0.000 0.187 106 N C 0.652 176.171 175.510 0.015 0.000 1.056 106 N CA 2.614 55.753 53.050 0.148 0.000 0.907 106 N CB -0.455 38.114 38.487 0.137 0.000 0.954 106 N HN -0.316 7.912 8.380 -0.149 0.062 0.445 107 A N -1.517 121.180 122.820 -0.205 0.000 2.024 107 A HA -0.102 nan 4.320 nan 0.000 0.220 107 A C 0.245 177.556 177.584 -0.454 0.000 1.164 107 A CA 1.271 53.034 52.037 -0.456 0.000 0.643 107 A CB 0.170 18.622 19.000 -0.912 0.000 0.806 107 A HN -0.729 7.220 8.150 -0.259 0.046 0.451 108 W N -1.725 119.548 121.300 -0.045 0.000 2.316 108 W HA 0.077 nan 4.660 nan 0.000 0.308 108 W C 0.444 177.034 176.519 0.119 0.000 1.106 108 W CA 0.185 57.547 57.345 0.029 0.000 1.262 108 W CB 0.176 29.622 29.460 -0.024 0.000 1.233 108 W HN -0.462 7.809 8.180 0.189 0.022 0.447 109 V N 6.925 126.984 119.914 0.242 0.000 2.343 109 V HA -0.501 nan 4.120 nan 0.000 0.247 109 V C 1.292 177.481 176.094 0.159 0.000 1.051 109 V CA 4.455 66.858 62.300 0.171 0.000 1.036 109 V CB -0.502 31.387 31.823 0.111 0.000 0.654 109 V HN 0.799 9.110 8.190 0.202 0.000 0.451 110 A N -0.562 122.365 122.820 0.179 0.000 1.972 110 A HA -0.219 nan 4.320 nan 0.000 0.219 110 A C 1.398 179.048 177.584 0.110 0.000 1.169 110 A CA 3.290 55.400 52.037 0.121 0.000 0.635 110 A CB -0.621 18.483 19.000 0.173 0.000 0.810 110 A HN -0.469 7.998 8.150 0.216 -0.187 0.446 111 W N -0.743 120.573 121.300 0.027 0.000 2.379 111 W HA -0.314 nan 4.660 nan 0.000 0.307 111 W C 1.338 177.835 176.519 -0.037 0.000 1.200 111 W CA 3.659 60.982 57.345 -0.037 0.000 1.297 111 W CB 0.131 29.546 29.460 -0.075 0.000 1.140 111 W HN -0.919 7.515 8.180 0.424 0.000 0.507 112 R N -1.197 119.379 120.500 0.127 0.000 2.091 112 R HA -0.383 nan 4.340 nan 0.000 0.238 112 R C 1.787 177.931 176.300 -0.260 0.000 1.136 112 R CA 2.776 58.804 56.100 -0.119 0.000 0.959 112 R CB -0.455 29.915 30.300 0.116 0.000 0.856 112 R HN -0.405 8.104 8.270 0.399 0.000 0.437 113 N N -3.535 115.066 118.700 -0.164 0.000 2.300 113 N HA -0.100 nan 4.740 nan 0.000 0.179 113 N C 1.115 176.456 175.510 -0.281 0.000 1.016 113 N CA 2.207 55.145 53.050 -0.187 0.000 0.876 113 N CB 0.624 39.039 38.487 -0.120 0.000 0.979 113 N HN -0.160 8.172 8.380 -0.073 0.004 0.432 114 R N -4.274 115.999 120.500 -0.378 0.000 2.476 114 R HA 0.359 nan 4.340 nan 0.000 0.276 114 R C -0.103 175.933 176.300 -0.439 0.000 0.941 114 R CA 0.401 56.180 56.100 -0.535 0.000 1.088 114 R CB 0.086 29.745 30.300 -1.069 0.000 1.216 114 R HN -0.127 7.944 8.270 -0.332 0.000 0.533 115 c N -1.761 116.545 118.600 -0.489 0.000 3.054 115 c HA 0.213 nan 4.570 nan 0.000 0.527 115 c C -0.960 172.760 174.090 -0.618 0.000 1.347 115 c CA 0.030 56.077 56.329 -0.470 0.000 2.453 115 c CB 2.192 44.387 42.510 -0.524 0.000 3.406 115 c HN 0.338 8.212 8.230 -0.594 0.000 0.562 116 K N 2.102 121.867 120.400 -1.058 0.000 2.472 116 K HA -0.272 nan 4.320 nan 0.000 0.280 116 K C 0.888 177.273 176.600 -0.358 0.000 1.028 116 K CA 2.252 58.010 56.287 -0.881 0.000 1.045 116 K CB 0.060 31.983 32.500 -0.961 0.000 0.902 116 K HN -0.012 7.496 8.250 -1.237 0.000 0.478 117 G N 3.986 112.675 108.800 -0.184 0.000 2.184 117 G HA2 -0.444 nan 3.960 nan 0.000 0.264 117 G HA3 -0.444 nan 3.960 nan 0.000 0.264 117 G C -0.177 174.691 174.900 -0.054 0.000 0.975 117 G CA 0.064 45.114 45.100 -0.083 0.000 0.642 117 G HN 0.456 8.663 8.290 -0.139 0.000 0.536 118 T N -1.720 112.801 114.554 -0.054 0.000 2.849 118 T HA 0.136 nan 4.350 nan 0.000 0.276 118 T C -1.053 173.682 174.700 0.058 0.000 0.971 118 T CA -1.487 60.615 62.100 0.004 0.000 0.949 118 T CB 2.023 70.906 68.868 0.024 0.000 1.093 118 T HN -0.253 7.862 8.240 -0.102 0.063 0.545 119 D N 0.563 121.004 120.400 0.069 0.000 2.498 119 D HA 0.037 nan 4.640 nan 0.000 0.229 119 D C 1.075 177.466 176.300 0.150 0.000 1.188 119 D CA -0.622 53.423 54.000 0.076 0.000 1.028 119 D CB -1.057 39.761 40.800 0.030 0.000 1.087 119 D HN 0.143 8.544 8.370 0.052 0.000 0.510 120 V N 0.561 120.607 119.914 0.220 0.000 3.041 120 V HA -0.107 nan 4.120 nan 0.000 0.260 120 V C 1.238 177.557 176.094 0.374 0.000 1.105 120 V CA 1.773 64.318 62.300 0.409 0.000 1.125 120 V CB -0.804 31.221 31.823 0.337 0.000 0.730 120 V HN -0.235 8.046 8.190 0.171 0.012 0.479 121 Q N 0.647 120.567 119.800 0.199 0.000 2.234 121 Q HA -0.286 nan 4.340 nan 0.000 0.206 121 Q C 1.550 177.598 176.000 0.081 0.000 0.980 121 Q CA 2.424 58.312 55.803 0.142 0.000 0.869 121 Q CB -1.352 27.438 28.738 0.087 0.000 0.912 121 Q HN 0.477 8.807 8.270 0.160 0.036 0.436 122 A N -0.655 122.153 122.820 -0.021 0.000 2.024 122 A HA -0.225 nan 4.320 nan 0.000 0.220 122 A C 2.144 179.569 177.584 -0.264 0.000 1.164 122 A CA 2.344 54.264 52.037 -0.194 0.000 0.643 122 A CB -0.906 17.872 19.000 -0.368 0.000 0.806 122 A HN -0.520 7.612 8.150 0.002 0.020 0.451 123 W N -3.959 117.397 121.300 0.093 0.000 2.699 123 W HA -0.198 nan 4.660 nan 0.000 0.249 123 W C 1.134 177.704 176.519 0.085 0.000 1.280 123 W CA 2.285 59.694 57.345 0.108 0.000 1.345 123 W CB 0.124 29.668 29.460 0.139 0.000 1.128 123 W HN -0.446 7.663 8.180 0.136 0.153 0.642 124 I N -2.586 118.107 120.570 0.204 0.000 3.976 124 I HA 0.063 nan 4.170 nan 0.000 0.337 124 I C -0.965 175.195 176.117 0.071 0.000 1.359 124 I CA -2.609 58.774 61.300 0.137 0.000 1.098 124 I CB -0.396 37.690 38.000 0.143 0.000 1.027 124 I HN -0.480 7.769 8.210 0.166 0.060 0.394 125 R N 1.300 121.821 120.500 0.034 0.000 2.442 125 R HA -0.004 nan 4.340 nan 0.000 0.291 125 R C 0.981 177.288 176.300 0.011 0.000 1.069 125 R CA 1.078 57.182 56.100 0.006 0.000 1.022 125 R CB -0.252 30.027 30.300 -0.035 0.000 0.976 125 R HN -0.565 7.554 8.270 0.021 0.163 0.443 126 G N 2.246 111.053 108.800 0.012 0.000 2.176 126 G HA2 -0.395 nan 3.960 nan 0.000 0.253 126 G HA3 -0.395 nan 3.960 nan 0.000 0.253 126 G C -0.339 174.572 174.900 0.018 0.000 0.979 126 G CA 0.071 45.178 45.100 0.011 0.000 0.641 126 G HN 0.558 8.855 8.290 0.011 0.000 0.530 127 c N 1.382 119.997 118.600 0.026 0.000 2.452 127 c HA 0.041 nan 4.570 nan 0.000 0.379 127 c C 0.138 174.241 174.090 0.021 0.000 1.275 127 c CA -0.125 56.219 56.329 0.026 0.000 2.056 127 c CB -0.012 42.519 42.510 0.036 0.000 2.506 127 c HN -0.256 7.927 8.230 0.030 0.065 0.560 128 R N 5.380 125.890 120.500 0.016 0.000 2.235 128 R HA 0.354 nan 4.340 nan 0.000 0.338 128 R C -1.668 174.640 176.300 0.013 0.000 1.087 128 R CA -0.018 56.090 56.100 0.013 0.000 0.948 128 R CB -0.668 nan 30.300 nan 0.000 1.099 128 R HN 0.520 8.799 8.270 0.015 0.000 0.483 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 8.241 8.230 0.018 0.000 0.502