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 1h87_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 0.000 176.667 176.600 0.112 0.000 0.988 1 K CA 0.000 56.302 56.287 0.025 0.000 0.838 1 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 2 V N 5.424 125.377 119.914 0.066 0.000 2.311 2 V HA 0.415 4.529 4.120 -0.010 0.000 0.275 2 V C -0.293 175.882 176.094 0.135 0.000 1.022 2 V CA -0.534 61.867 62.300 0.167 0.000 0.830 2 V CB 0.203 32.104 31.823 0.131 0.000 1.012 2 V HN 0.552 nan 8.190 nan 0.000 0.452 3 F N 2.633 122.625 119.950 0.071 0.000 2.410 3 F HA 0.561 5.091 4.527 0.005 0.000 0.334 3 F C 1.307 177.076 175.800 -0.052 0.000 1.134 3 F CA 0.435 58.420 58.000 -0.025 0.000 1.227 3 F CB 0.764 39.692 39.000 -0.120 0.000 1.194 3 F HN 0.529 nan 8.300 nan 0.000 0.571 4 G N 1.531 110.382 108.800 0.084 0.000 2.507 4 G HA2 0.239 4.194 3.960 -0.010 0.000 0.271 4 G HA3 0.239 4.194 3.960 -0.010 0.000 0.271 4 G C 0.759 175.560 174.900 -0.165 0.000 1.189 4 G CA -0.591 44.523 45.100 0.023 0.000 0.859 4 G HN 0.758 nan 8.290 nan 0.000 0.542 5 R N -0.067 120.331 120.500 -0.169 0.000 2.082 5 R HA -0.142 4.193 4.340 -0.010 0.000 0.234 5 R C 2.382 178.570 176.300 -0.187 0.000 1.136 5 R CA 2.275 58.188 56.100 -0.311 0.000 0.935 5 R CB -0.684 29.658 30.300 0.070 0.000 0.842 5 R HN 0.541 nan 8.270 nan 0.000 0.430 6 c N 0.564 119.129 118.600 -0.057 0.000 2.435 6 c HA -0.025 4.539 4.570 -0.010 0.000 0.279 6 c C 2.523 176.602 174.090 -0.018 0.000 1.321 6 c CA 0.726 57.041 56.329 -0.024 0.000 1.752 6 c CB -0.804 41.707 42.510 0.001 0.000 1.959 6 c HN 0.662 nan 8.230 nan 0.000 0.500 7 E N 0.724 120.924 120.200 0.001 0.000 2.051 7 E HA -0.241 4.104 4.350 -0.010 0.000 0.192 7 E C 2.048 178.731 176.600 0.137 0.000 0.991 7 E CA 1.142 57.591 56.400 0.081 0.000 0.799 7 E CB -0.183 29.578 29.700 0.103 0.000 0.748 7 E HN 0.504 nan 8.360 nan 0.000 0.449 8 L N 0.791 122.026 121.223 0.021 0.000 2.093 8 L HA -0.024 4.310 4.340 -0.010 0.000 0.208 8 L C 2.259 179.015 176.870 -0.189 0.000 1.085 8 L CA 2.050 56.746 54.840 -0.240 0.000 0.755 8 L CB -0.685 41.040 42.059 -0.557 0.000 0.904 8 L HN 0.187 nan 8.230 nan 0.000 0.435 9 A N -0.352 122.392 122.820 -0.127 0.000 1.908 9 A HA -0.141 4.173 4.320 -0.010 0.000 0.218 9 A C 2.457 180.020 177.584 -0.036 0.000 1.181 9 A CA 1.914 53.917 52.037 -0.057 0.000 0.627 9 A CB -1.189 17.806 19.000 -0.008 0.000 0.818 9 A HN 0.567 nan 8.150 nan 0.000 0.445 10 A N -0.293 122.515 122.820 -0.020 0.000 1.902 10 A HA 0.186 4.500 4.320 -0.010 0.000 0.217 10 A C 2.492 180.065 177.584 -0.019 0.000 1.181 10 A CA 2.037 54.068 52.037 -0.011 0.000 0.623 10 A CB -0.950 18.053 19.000 0.005 0.000 0.818 10 A HN 1.044 nan 8.150 nan 0.000 0.443 11 A N -0.564 122.257 122.820 0.001 0.000 1.898 11 A HA -0.079 4.235 4.320 -0.010 0.000 0.216 11 A C 2.249 179.845 177.584 0.019 0.000 1.181 11 A CA 1.729 53.786 52.037 0.032 0.000 0.620 11 A CB -0.517 18.539 19.000 0.093 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.854 118.702 119.600 -0.073 0.000 2.175 12 M HA -0.134 4.340 4.480 -0.010 0.000 0.264 12 M C 2.261 178.500 176.300 -0.102 0.000 1.063 12 M CA 1.966 57.193 55.300 -0.121 0.000 1.119 12 M CB -0.276 32.215 32.600 -0.181 0.000 1.377 12 M HN 0.478 nan 8.290 nan 0.000 0.415 13 K N 0.645 121.003 120.400 -0.069 0.000 2.057 13 K HA -0.193 4.121 4.320 -0.010 0.000 0.207 13 K C 2.129 178.684 176.600 -0.074 0.000 1.049 13 K CA 1.425 57.680 56.287 -0.053 0.000 0.931 13 K CB -0.091 32.394 32.500 -0.025 0.000 0.714 13 K HN 0.147 nan 8.250 nan 0.000 0.440 14 R N -0.378 120.057 120.500 -0.108 0.000 2.120 14 R HA -0.129 4.205 4.340 -0.010 0.000 0.234 14 R C 1.369 177.513 176.300 -0.260 0.000 1.123 14 R CA 1.442 57.430 56.100 -0.188 0.000 0.975 14 R CB -0.110 30.042 30.300 -0.246 0.000 0.866 14 R HN 0.386 nan 8.270 nan 0.000 0.446 15 H N -0.969 118.035 119.070 -0.111 0.000 2.536 15 H HA 0.135 4.684 4.556 -0.011 0.000 0.276 15 H C 0.770 175.998 175.328 -0.166 0.000 1.019 15 H CA 0.848 56.812 56.048 -0.139 0.000 1.159 15 H CB 0.640 30.296 29.762 -0.178 0.000 1.373 15 H HN 0.574 nan 8.280 nan 0.000 0.584 16 G N 1.103 109.868 108.800 -0.058 0.000 2.147 16 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.244 16 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.244 16 G C 1.063 175.901 174.900 -0.104 0.000 1.005 16 G CA 0.391 45.461 45.100 -0.051 0.000 0.713 16 G HN 0.452 nan 8.290 nan 0.000 0.515 17 L N 0.586 121.668 121.223 -0.235 0.000 2.270 17 L HA 0.109 4.443 4.340 -0.010 0.000 0.210 17 L C 1.338 178.066 176.870 -0.237 0.000 1.104 17 L CA 0.829 55.379 54.840 -0.484 0.000 0.804 17 L CB -0.216 41.319 42.059 -0.873 0.000 0.937 17 L HN 0.559 nan 8.230 nan 0.000 0.450 18 D N 0.539 120.909 120.400 -0.050 0.000 2.434 18 D HA -0.114 4.520 4.640 -0.010 0.000 0.252 18 D C 0.093 176.497 176.300 0.173 0.000 1.185 18 D CA 0.160 54.229 54.000 0.115 0.000 0.886 18 D CB 0.498 41.345 40.800 0.078 0.000 1.148 18 D HN 0.129 nan 8.370 nan 0.000 0.483 19 N N 0.302 119.165 118.700 0.271 0.000 2.878 19 N HA -0.262 4.472 4.740 -0.010 0.000 0.247 19 N C -0.477 175.169 175.510 0.228 0.000 1.021 19 N CA 0.421 53.599 53.050 0.214 0.000 0.873 19 N CB -2.135 36.419 38.487 0.111 0.000 1.128 19 N HN 0.668 nan 8.380 nan 0.000 0.571 20 Y N 2.707 123.135 120.300 0.215 0.000 2.544 20 Y HA 0.084 4.629 4.550 -0.009 0.000 0.330 20 Y C 1.354 177.442 175.900 0.314 0.000 1.136 20 Y CA 0.452 58.654 58.100 0.170 0.000 1.417 20 Y CB 0.482 38.953 38.460 0.019 0.000 1.229 20 Y HN 0.030 nan 8.280 nan 0.000 0.532 21 R N 3.867 124.182 120.500 -0.307 0.000 3.741 21 R HA -0.218 4.116 4.340 -0.010 0.000 0.292 21 R C 1.009 177.299 176.300 -0.018 0.000 1.176 21 R CA 1.026 57.075 56.100 -0.084 0.000 0.794 21 R CB -2.158 28.252 30.300 0.183 0.000 1.213 21 R HN 1.432 nan 8.270 nan 0.000 0.494 22 G N -1.570 107.201 108.800 -0.048 0.000 2.179 22 G HA2 -0.376 3.578 3.960 -0.010 0.000 0.260 22 G HA3 -0.376 3.578 3.960 -0.010 0.000 0.260 22 G C -0.194 174.578 174.900 -0.213 0.000 0.977 22 G CA 0.509 45.518 45.100 -0.152 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.533 23 Y N 2.502 122.874 120.300 0.120 0.000 2.404 23 Y HA 0.514 5.058 4.550 -0.010 0.000 0.344 23 Y C 1.307 177.324 175.900 0.195 0.000 0.970 23 Y CA -0.255 57.883 58.100 0.064 0.000 1.180 23 Y CB 1.014 39.363 38.460 -0.185 0.000 1.138 23 Y HN 0.383 nan 8.280 nan 0.000 0.510 24 S N 2.469 118.306 115.700 0.229 0.000 2.569 24 S HA -0.052 4.412 4.470 -0.010 0.000 0.274 24 S C 1.205 175.990 174.600 0.309 0.000 1.353 24 S CA -0.733 57.603 58.200 0.228 0.000 1.023 24 S CB 0.691 63.985 63.200 0.156 0.000 0.876 24 S HN 0.758 nan 8.310 nan 0.000 0.540 25 L N 2.700 124.094 121.223 0.286 0.000 2.081 25 L HA 0.049 4.383 4.340 -0.010 0.000 0.212 25 L C 2.399 179.419 176.870 0.250 0.000 1.080 25 L CA 2.452 57.472 54.840 0.300 0.000 0.754 25 L CB -1.567 40.596 42.059 0.173 0.000 0.893 25 L HN 1.003 nan 8.230 nan 0.000 0.433 26 G N -1.048 107.877 108.800 0.207 0.000 2.448 26 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.219 26 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.219 26 G C 1.497 176.459 174.900 0.103 0.000 1.127 26 G CA 0.692 45.922 45.100 0.216 0.000 0.766 26 G HN 0.469 nan 8.290 nan 0.000 0.552 27 N N 0.121 118.864 118.700 0.071 0.000 2.120 27 N HA -0.103 4.631 4.740 -0.010 0.000 0.188 27 N C 1.947 177.278 175.510 -0.298 0.000 1.024 27 N CA 1.089 54.118 53.050 -0.036 0.000 0.852 27 N CB -0.245 38.196 38.487 -0.077 0.000 1.003 27 N HN 0.585 nan 8.380 nan 0.000 0.424 28 W N 0.963 122.186 121.300 -0.128 0.000 2.418 28 W HA -0.002 4.652 4.660 -0.010 0.000 0.292 28 W C 2.309 178.681 176.519 -0.245 0.000 1.213 28 W CA 0.004 57.189 57.345 -0.267 0.000 1.283 28 W CB -0.616 28.701 29.460 -0.237 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.477 119.460 119.914 0.038 0.000 2.358 29 V HA -0.314 3.800 4.120 -0.010 0.000 0.246 29 V C 2.173 178.114 176.094 -0.254 0.000 1.047 29 V CA 1.702 64.011 62.300 0.014 0.000 1.035 29 V CB -1.123 30.779 31.823 0.131 0.000 0.658 29 V HN 0.415 nan 8.190 nan 0.000 0.452 30 c N 0.492 118.688 118.600 -0.672 0.000 2.432 30 c HA -0.114 4.450 4.570 -0.010 0.000 0.277 30 c C 3.109 176.756 174.090 -0.737 0.000 1.249 30 c CA 0.950 56.419 56.329 -1.434 0.000 1.725 30 c CB -1.194 40.546 42.510 -1.283 0.000 2.028 30 c HN 0.579 nan 8.230 nan 0.000 0.477 31 A N 0.502 123.120 122.820 -0.338 0.000 1.883 31 A HA 0.038 4.352 4.320 -0.010 0.000 0.217 31 A C 2.503 179.952 177.584 -0.225 0.000 1.186 31 A CA 2.482 54.400 52.037 -0.199 0.000 0.624 31 A CB -1.291 17.483 19.000 -0.377 0.000 0.822 31 A HN 0.904 nan 8.150 nan 0.000 0.444 32 A N -0.167 122.529 122.820 -0.207 0.000 1.933 32 A HA -0.173 4.141 4.320 -0.010 0.000 0.218 32 A C 2.059 179.531 177.584 -0.187 0.000 1.175 32 A CA 2.463 54.450 52.037 -0.083 0.000 0.628 32 A CB -0.430 18.616 19.000 0.076 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.444 33 K N -0.548 119.563 120.400 -0.482 0.000 2.009 33 K HA -0.116 4.198 4.320 -0.010 0.000 0.210 33 K C 1.272 177.469 176.600 -0.673 0.000 1.049 33 K CA 1.933 57.598 56.287 -1.038 0.000 0.929 33 K CB -0.628 31.092 32.500 -1.300 0.000 0.714 33 K HN 0.353 nan 8.250 nan 0.000 0.440 34 F N 1.176 120.966 119.950 -0.267 0.000 2.615 34 F HA 0.134 4.656 4.527 -0.008 0.000 0.297 34 F C 2.014 177.768 175.800 -0.076 0.000 1.124 34 F CA 0.526 58.440 58.000 -0.142 0.000 1.451 34 F CB -0.092 38.840 39.000 -0.112 0.000 1.103 34 F HN 0.100 nan 8.300 nan 0.000 0.569 35 E N -0.355 119.886 120.200 0.067 0.000 2.086 35 E HA -0.038 4.306 4.350 -0.010 0.000 0.190 35 E C 1.925 178.557 176.600 0.053 0.000 0.975 35 E CA 1.524 57.977 56.400 0.089 0.000 0.813 35 E CB -0.183 29.576 29.700 0.099 0.000 0.768 35 E HN 0.403 nan 8.360 nan 0.000 0.457 36 S N -0.710 114.992 115.700 0.003 0.000 2.787 36 S HA 0.083 4.547 4.470 -0.010 0.000 0.255 36 S C 0.472 175.060 174.600 -0.021 0.000 1.051 36 S CA 0.142 58.352 58.200 0.016 0.000 1.124 36 S CB 0.208 63.441 63.200 0.055 0.000 1.104 36 S HN 0.057 nan 8.310 nan 0.000 0.623 37 N N 1.272 119.880 118.700 -0.153 0.000 2.735 37 N HA -0.222 4.512 4.740 -0.010 0.000 0.248 37 N C -0.453 174.972 175.510 -0.142 0.000 1.083 37 N CA 0.890 53.772 53.050 -0.281 0.000 0.703 37 N CB -2.416 36.006 38.487 -0.108 0.000 1.005 37 N HN 0.575 nan 8.380 nan 0.000 0.550 38 F N -3.777 116.183 119.950 0.015 0.000 3.006 38 F HA -0.269 4.251 4.527 -0.011 0.000 0.289 38 F C 0.815 176.690 175.800 0.126 0.000 0.772 38 F CA 0.696 58.728 58.000 0.053 0.000 1.162 38 F CB -2.134 36.925 39.000 0.100 0.000 1.382 38 F HN 0.422 nan 8.300 nan 0.000 0.406 39 N N 0.906 119.749 118.700 0.238 0.000 2.439 39 N HA 0.263 4.997 4.740 -0.010 0.000 0.249 39 N C 1.221 176.834 175.510 0.171 0.000 1.003 39 N CA 0.627 53.794 53.050 0.194 0.000 0.942 39 N CB 1.175 39.737 38.487 0.124 0.000 1.115 39 N HN 0.225 nan 8.380 nan 0.000 0.505 40 T N 0.723 115.400 114.554 0.206 0.000 2.929 40 T HA -0.134 4.210 4.350 -0.010 0.000 0.271 40 T C 0.959 175.738 174.700 0.133 0.000 1.085 40 T CA 1.218 63.418 62.100 0.167 0.000 1.125 40 T CB -0.061 68.929 68.868 0.204 0.000 0.874 40 T HN 0.570 nan 8.240 nan 0.000 0.494 41 Q N 0.799 120.670 119.800 0.119 0.000 2.360 41 Q HA 0.460 4.794 4.340 -0.010 0.000 0.202 41 Q C 0.803 176.856 176.000 0.088 0.000 0.915 41 Q CA -0.182 55.683 55.803 0.103 0.000 0.943 41 Q CB 0.155 28.943 28.738 0.083 0.000 1.064 41 Q HN 0.701 nan 8.270 nan 0.000 0.511 42 A N 1.897 124.766 122.820 0.082 0.000 2.511 42 A HA 0.273 4.587 4.320 -0.010 0.000 0.242 42 A C 0.418 178.012 177.584 0.017 0.000 1.069 42 A CA 0.333 52.400 52.037 0.050 0.000 0.763 42 A CB 0.122 19.154 19.000 0.052 0.000 1.001 42 A HN 0.233 nan 8.150 nan 0.000 0.498 43 T N 0.414 114.943 114.554 -0.041 0.000 2.916 43 T HA 0.698 5.042 4.350 -0.010 0.000 0.305 43 T C -1.032 173.581 174.700 -0.146 0.000 1.119 43 T CA -1.063 60.933 62.100 -0.174 0.000 1.008 43 T CB 1.557 70.300 68.868 -0.209 0.000 1.129 43 T HN 0.585 nan 8.240 nan 0.000 0.480 44 N N 1.050 119.631 118.700 -0.198 0.000 2.455 44 N HA 0.350 5.084 4.740 -0.010 0.000 0.285 44 N C -1.301 174.131 175.510 -0.131 0.000 1.080 44 N CA -0.742 52.239 53.050 -0.117 0.000 0.932 44 N CB 2.882 41.335 38.487 -0.057 0.000 1.610 44 N HN 0.547 nan 8.380 nan 0.000 0.493 45 R N 1.330 121.774 120.500 -0.093 0.000 2.438 45 R HA 0.302 4.636 4.340 -0.010 0.000 0.287 45 R C -0.288 175.984 176.300 -0.048 0.000 1.077 45 R CA -0.115 55.940 56.100 -0.075 0.000 1.034 45 R CB 0.187 30.456 30.300 -0.052 0.000 0.993 45 R HN 0.462 nan 8.270 nan 0.000 0.459 46 N N 0.591 119.266 118.700 -0.042 0.000 2.489 46 N HA 0.081 4.815 4.740 -0.010 0.000 0.284 46 N C 0.567 176.062 175.510 -0.026 0.000 1.158 46 N CA 0.080 53.113 53.050 -0.027 0.000 0.965 46 N CB 1.529 40.001 38.487 -0.024 0.000 1.195 46 N HN 0.724 nan 8.380 nan 0.000 0.506 47 T N -2.479 112.064 114.554 -0.019 0.000 2.849 47 T HA -0.209 4.135 4.350 -0.010 0.000 0.270 47 T C 0.847 175.533 174.700 -0.024 0.000 1.066 47 T CA 1.350 63.440 62.100 -0.018 0.000 1.130 47 T CB -0.224 68.638 68.868 -0.011 0.000 0.864 47 T HN 0.611 nan 8.240 nan 0.000 0.481 48 D N 0.751 121.131 120.400 -0.032 0.000 2.340 48 D HA 0.243 4.877 4.640 -0.010 0.000 0.220 48 D C 1.653 177.921 176.300 -0.054 0.000 1.039 48 D CA 0.630 54.603 54.000 -0.045 0.000 0.866 48 D CB -0.587 40.178 40.800 -0.059 0.000 0.913 48 D HN 0.636 nan 8.370 nan 0.000 0.523 49 G N 0.054 108.826 108.800 -0.046 0.000 2.232 49 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.226 49 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.226 49 G C 0.485 175.359 174.900 -0.043 0.000 0.996 49 G CA 0.296 45.371 45.100 -0.043 0.000 0.626 49 G HN 0.784 nan 8.290 nan 0.000 0.509 50 S N -0.200 115.465 115.700 -0.059 0.000 2.634 50 S HA 0.740 5.205 4.470 -0.010 0.000 0.261 50 S C 0.009 174.594 174.600 -0.025 0.000 1.271 50 S CA 0.763 58.936 58.200 -0.046 0.000 0.985 50 S CB 1.935 65.081 63.200 -0.091 0.000 0.968 50 S HN 0.739 nan 8.310 nan 0.000 0.568 51 T N 1.068 115.630 114.554 0.013 0.000 2.900 51 T HA 0.495 4.839 4.350 -0.010 0.000 0.295 51 T C -1.650 172.974 174.700 -0.128 0.000 1.044 51 T CA -0.680 61.347 62.100 -0.121 0.000 0.995 51 T CB 1.507 70.218 68.868 -0.260 0.000 1.072 51 T HN 0.613 nan 8.240 nan 0.000 0.473 52 D N 1.244 121.504 120.400 -0.234 0.000 2.168 52 D HA 0.503 5.137 4.640 -0.010 0.000 0.246 52 D C -0.994 175.148 176.300 -0.262 0.000 1.050 52 D CA 0.024 53.980 54.000 -0.073 0.000 0.857 52 D CB 0.945 41.748 40.800 0.006 0.000 1.169 52 D HN 0.383 nan 8.370 nan 0.000 0.453 53 Y N 0.210 120.563 120.300 0.088 0.000 2.462 53 Y HA 0.551 5.094 4.550 -0.011 0.000 0.346 53 Y C 1.043 176.990 175.900 0.078 0.000 0.976 53 Y CA -0.620 57.525 58.100 0.075 0.000 1.044 53 Y CB 2.162 40.662 38.460 0.066 0.000 1.230 53 Y HN 0.621 nan 8.280 nan 0.000 0.455 54 G N 1.425 110.356 108.800 0.218 0.000 2.725 54 G HA2 -0.251 3.704 3.960 -0.010 0.000 0.220 54 G HA3 -0.251 3.704 3.960 -0.010 0.000 0.220 54 G C 0.753 175.718 174.900 0.109 0.000 1.357 54 G CA -0.212 44.978 45.100 0.149 0.000 0.866 54 G HN 1.186 nan 8.290 nan 0.000 0.548 55 I N -2.241 118.371 120.570 0.071 0.000 2.399 55 I HA 0.046 4.210 4.170 -0.010 0.000 0.254 55 I C 1.893 178.026 176.117 0.027 0.000 1.146 55 I CA 1.852 63.176 61.300 0.041 0.000 1.412 55 I CB -0.288 37.689 38.000 -0.037 0.000 1.076 55 I HN 0.309 nan 8.210 nan 0.000 0.432 56 L N 0.850 122.106 121.223 0.055 0.000 3.014 56 L HA 0.253 4.587 4.340 -0.010 0.000 0.263 56 L C 0.003 177.064 176.870 0.318 0.000 1.207 56 L CA -0.213 54.680 54.840 0.088 0.000 1.017 56 L CB 0.091 42.157 42.059 0.010 0.000 1.360 56 L HN 0.219 nan 8.230 nan 0.000 0.560 57 Q N 1.315 121.249 119.800 0.224 0.000 2.437 57 Q HA -0.188 4.146 4.340 -0.010 0.000 0.354 57 Q C -0.133 176.022 176.000 0.258 0.000 1.402 57 Q CA 1.018 56.953 55.803 0.219 0.000 1.020 57 Q CB -1.519 27.333 28.738 0.190 0.000 1.220 57 Q HN 0.515 nan 8.270 nan 0.000 0.368 58 I N 1.234 121.964 120.570 0.267 0.000 2.496 58 I HA 0.038 4.202 4.170 -0.010 0.000 0.285 58 I C 1.186 177.499 176.117 0.327 0.000 1.080 58 I CA -0.174 61.270 61.300 0.239 0.000 1.404 58 I CB 0.517 38.627 38.000 0.184 0.000 1.403 58 I HN 0.125 nan 8.210 nan 0.000 0.539 59 N N 4.078 122.996 118.700 0.363 0.000 2.497 59 N HA -0.001 4.733 4.740 -0.010 0.000 0.271 59 N C 0.995 176.697 175.510 0.320 0.000 1.142 59 N CA 0.042 53.293 53.050 0.334 0.000 0.965 59 N CB 1.268 39.927 38.487 0.286 0.000 1.077 59 N HN 0.652 nan 8.380 nan 0.000 0.462 60 S N 3.072 118.910 115.700 0.230 0.000 2.555 60 S HA -0.095 4.369 4.470 -0.010 0.000 0.230 60 S C 1.682 176.232 174.600 -0.083 0.000 0.978 60 S CA 0.317 58.590 58.200 0.123 0.000 0.934 60 S CB 0.067 63.380 63.200 0.189 0.000 0.766 60 S HN 0.637 nan 8.310 nan 0.000 0.533 61 R N 0.442 120.804 120.500 -0.230 0.000 2.092 61 R HA 0.029 4.363 4.340 -0.010 0.000 0.231 61 R C 1.074 176.846 176.300 -0.880 0.000 1.119 61 R CA 1.805 57.515 56.100 -0.650 0.000 0.970 61 R CB -0.333 29.433 30.300 -0.890 0.000 0.864 61 R HN 0.687 nan 8.270 nan 0.000 0.440 62 W N -3.701 117.396 121.300 -0.339 0.000 2.974 62 W HA 0.253 4.907 4.660 -0.010 0.000 0.250 62 W C 1.074 177.134 176.519 -0.765 0.000 1.074 62 W CA -0.823 56.095 57.345 -0.712 0.000 1.410 62 W CB -0.074 28.628 29.460 -1.262 0.000 0.846 62 W HN -0.030 nan 8.180 nan 0.000 0.680 63 W N 0.469 121.884 121.300 0.192 0.000 2.808 63 W HA 0.259 4.914 4.660 -0.010 0.000 0.266 63 W C 0.912 177.460 176.519 0.049 0.000 1.247 63 W CA 0.140 57.553 57.345 0.114 0.000 1.440 63 W CB -0.212 29.310 29.460 0.104 0.000 1.040 63 W HN -0.284 nan 8.180 nan 0.000 0.606 64 c N -1.111 117.604 118.600 0.191 0.000 3.171 64 c HA 0.533 5.098 4.570 -0.010 0.000 0.308 64 c C -0.523 173.562 174.090 -0.009 0.000 1.334 64 c CA -1.322 55.047 56.329 0.067 0.000 1.473 64 c CB 1.094 43.609 42.510 0.009 0.000 1.866 64 c HN 0.262 nan 8.230 nan 0.000 0.465 65 N N 0.978 119.650 118.700 -0.047 0.000 2.425 65 N HA 0.319 5.053 4.740 -0.010 0.000 0.268 65 N C -0.505 174.947 175.510 -0.096 0.000 0.991 65 N CA -0.030 52.986 53.050 -0.057 0.000 0.931 65 N CB 1.239 39.702 38.487 -0.040 0.000 1.130 65 N HN 0.922 nan 8.380 nan 0.000 0.493 66 D N 2.614 122.972 120.400 -0.070 0.000 2.469 66 D HA 0.158 4.792 4.640 -0.010 0.000 0.215 66 D C 1.127 177.420 176.300 -0.011 0.000 1.154 66 D CA 0.187 54.151 54.000 -0.059 0.000 0.832 66 D CB -0.127 40.676 40.800 0.005 0.000 1.008 66 D HN 0.785 nan 8.370 nan 0.000 0.506 67 G N 2.138 110.927 108.800 -0.018 0.000 2.196 67 G HA2 -0.391 3.563 3.960 -0.010 0.000 0.268 67 G HA3 -0.391 3.563 3.960 -0.010 0.000 0.268 67 G C 0.832 175.730 174.900 -0.004 0.000 0.975 67 G CA 0.610 45.703 45.100 -0.011 0.000 0.648 67 G HN 0.680 nan 8.290 nan 0.000 0.538 68 R N -1.187 119.316 120.500 0.004 0.000 2.615 68 R HA 0.435 4.769 4.340 -0.010 0.000 0.448 68 R C -0.284 176.011 176.300 -0.008 0.000 1.009 68 R CA 0.251 56.353 56.100 0.004 0.000 1.111 68 R CB -0.033 30.279 30.300 0.021 0.000 1.461 68 R HN 0.126 nan 8.270 nan 0.000 0.587 69 T N 3.275 117.814 114.554 -0.026 0.000 3.466 69 T HA 0.282 4.626 4.350 -0.010 0.000 0.297 69 T C -2.587 172.066 174.700 -0.078 0.000 1.640 69 T CA -1.292 60.773 62.100 -0.058 0.000 1.631 69 T CB 1.152 69.976 68.868 -0.073 0.000 0.928 69 T HN 0.165 nan 8.240 nan 0.000 0.688 70 P HA 0.113 nan 4.420 nan 0.000 0.261 70 P C 1.056 178.308 177.300 -0.081 0.000 1.173 70 P CA 0.920 63.985 63.100 -0.059 0.000 0.760 70 P CB 0.410 32.084 31.700 -0.043 0.000 0.783 71 G N 1.769 110.525 108.800 -0.074 0.000 2.179 71 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.260 71 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.260 71 G C 0.321 175.145 174.900 -0.126 0.000 0.977 71 G CA 0.352 45.403 45.100 -0.081 0.000 0.641 71 G HN 0.919 nan 8.290 nan 0.000 0.533 72 S N -0.654 114.952 115.700 -0.155 0.000 2.681 72 S HA 0.837 5.302 4.470 -0.010 0.000 0.270 72 S C 0.462 174.985 174.600 -0.129 0.000 1.209 72 S CA -0.495 57.565 58.200 -0.233 0.000 0.988 72 S CB 1.739 64.786 63.200 -0.255 0.000 1.006 72 S HN 0.582 nan 8.310 nan 0.000 0.558 73 R N 0.105 120.535 120.500 -0.117 0.000 2.797 73 R HA 0.496 4.830 4.340 -0.010 0.000 0.251 73 R C -0.790 175.486 176.300 -0.040 0.000 1.107 73 R CA -0.817 55.270 56.100 -0.022 0.000 1.084 73 R CB 0.462 30.811 30.300 0.080 0.000 1.205 73 R HN 0.728 nan 8.270 nan 0.000 0.515 74 N N 1.179 119.872 118.700 -0.012 0.000 2.703 74 N HA 0.141 4.875 4.740 -0.010 0.000 0.283 74 N C 0.110 175.649 175.510 0.049 0.000 1.851 74 N CA -0.029 53.032 53.050 0.019 0.000 0.826 74 N CB 0.296 38.788 38.487 0.009 0.000 1.239 74 N HN 0.582 nan 8.380 nan 0.000 0.495 75 L N -0.713 120.540 121.223 0.050 0.000 2.353 75 L HA -0.042 4.292 4.340 -0.010 0.000 0.220 75 L C 1.207 178.200 176.870 0.205 0.000 1.133 75 L CA 0.776 55.675 54.840 0.099 0.000 0.798 75 L CB -0.120 41.942 42.059 0.006 0.000 0.922 75 L HN 0.456 nan 8.230 nan 0.000 0.445 76 c N -0.657 118.090 118.600 0.245 0.000 2.697 76 c HA 0.082 4.646 4.570 -0.010 0.000 0.267 76 c C 1.391 175.539 174.090 0.096 0.000 1.278 76 c CA -0.449 55.992 56.329 0.187 0.000 1.708 76 c CB -1.851 40.779 42.510 0.201 0.000 1.860 76 c HN 0.659 nan 8.230 nan 0.000 0.589 77 N N 1.395 120.142 118.700 0.078 0.000 2.705 77 N HA -0.204 4.530 4.740 -0.010 0.000 0.255 77 N C -0.552 174.972 175.510 0.024 0.000 1.008 77 N CA 0.644 53.719 53.050 0.041 0.000 0.742 77 N CB -0.797 37.711 38.487 0.034 0.000 0.906 77 N HN 0.784 nan 8.380 nan 0.000 0.541 78 I N -3.597 116.985 120.570 0.020 0.000 2.913 78 I HA 0.649 4.813 4.170 -0.010 0.000 0.302 78 I C -2.859 173.240 176.117 -0.031 0.000 1.246 78 I CA -2.225 59.073 61.300 -0.004 0.000 1.010 78 I CB 2.436 40.434 38.000 -0.005 0.000 1.259 78 I HN -0.220 nan 8.210 nan 0.000 0.434 79 P HA 0.175 nan 4.420 nan 0.000 0.279 79 P C 0.452 177.662 177.300 -0.151 0.000 1.239 79 P CA -0.226 62.821 63.100 -0.088 0.000 0.789 79 P CB 1.505 33.164 31.700 -0.068 0.000 0.933 80 c N 1.615 120.047 118.600 -0.281 0.000 2.410 80 c HA -0.130 4.435 4.570 -0.010 0.000 0.281 80 c C 2.938 176.769 174.090 -0.431 0.000 1.318 80 c CA 1.795 57.802 56.329 -0.537 0.000 1.776 80 c CB -1.928 39.815 42.510 -1.279 0.000 1.942 80 c HN 0.709 nan 8.230 nan 0.000 0.508 81 S N 1.838 117.380 115.700 -0.264 0.000 2.419 81 S HA -0.096 4.369 4.470 -0.010 0.000 0.233 81 S C 1.884 176.455 174.600 -0.048 0.000 1.016 81 S CA 1.270 59.409 58.200 -0.101 0.000 0.974 81 S CB -0.484 62.687 63.200 -0.049 0.000 0.786 81 S HN 0.656 nan 8.310 nan 0.000 0.492 82 A N 1.413 124.196 122.820 -0.062 0.000 2.121 82 A HA 0.265 4.579 4.320 -0.010 0.000 0.218 82 A C 2.022 179.596 177.584 -0.017 0.000 1.154 82 A CA 0.821 52.839 52.037 -0.032 0.000 0.679 82 A CB -0.660 18.319 19.000 -0.036 0.000 0.795 82 A HN 0.587 nan 8.150 nan 0.000 0.458 83 L N -0.953 120.260 121.223 -0.016 0.000 2.591 83 L HA 0.153 4.487 4.340 -0.010 0.000 0.228 83 L C 1.277 178.193 176.870 0.077 0.000 1.133 83 L CA 0.110 54.967 54.840 0.028 0.000 0.880 83 L CB -0.015 42.078 42.059 0.056 0.000 1.033 83 L HN 0.338 nan 8.230 nan 0.000 0.450 84 L N -1.296 119.973 121.223 0.076 0.000 2.693 84 L HA 0.163 4.497 4.340 -0.010 0.000 0.235 84 L C 1.383 178.304 176.870 0.084 0.000 1.127 84 L CA -0.226 54.677 54.840 0.105 0.000 0.914 84 L CB 0.115 42.250 42.059 0.127 0.000 1.193 84 L HN 0.211 nan 8.230 nan 0.000 0.502 85 S N -1.120 114.617 115.700 0.061 0.000 2.580 85 S HA 0.032 4.496 4.470 -0.010 0.000 0.261 85 S C 1.233 175.888 174.600 0.093 0.000 1.366 85 S CA -0.219 58.016 58.200 0.058 0.000 0.996 85 S CB 1.242 64.462 63.200 0.034 0.000 0.902 85 S HN 0.112 nan 8.310 nan 0.000 0.566 86 S N 0.102 115.853 115.700 0.084 0.000 2.461 86 S HA 0.033 4.497 4.470 -0.010 0.000 0.228 86 S C 0.507 175.209 174.600 0.170 0.000 1.005 86 S CA 0.466 58.732 58.200 0.110 0.000 0.942 86 S CB -0.378 62.841 63.200 0.031 0.000 0.776 86 S HN 0.831 nan 8.310 nan 0.000 0.514 87 D N 1.841 122.308 120.400 0.111 0.000 2.313 87 D HA 0.124 4.758 4.640 -0.010 0.000 0.239 87 D C 0.948 177.274 176.300 0.044 0.000 1.142 87 D CA -0.426 53.636 54.000 0.103 0.000 0.847 87 D CB 0.690 41.524 40.800 0.056 0.000 1.082 87 D HN 0.319 nan 8.370 nan 0.000 0.480 88 I N 1.088 121.666 120.570 0.013 0.000 3.646 88 I HA -0.025 4.139 4.170 -0.010 0.000 0.301 88 I C 1.233 177.147 176.117 -0.339 0.000 1.276 88 I CA -0.166 61.043 61.300 -0.151 0.000 1.254 88 I CB -0.186 37.669 38.000 -0.241 0.000 1.020 88 I HN 0.087 nan 8.210 nan 0.000 0.473 89 T N 2.002 116.316 114.554 -0.400 0.000 2.624 89 T HA -0.269 4.076 4.350 -0.010 0.000 0.268 89 T C 2.147 176.663 174.700 -0.306 0.000 1.041 89 T CA 2.269 64.056 62.100 -0.521 0.000 1.159 89 T CB -0.324 68.397 68.868 -0.244 0.000 0.863 89 T HN 0.669 nan 8.240 nan 0.000 0.434 90 A N 1.026 123.740 122.820 -0.177 0.000 1.902 90 A HA -0.100 4.214 4.320 -0.010 0.000 0.217 90 A C 2.649 180.157 177.584 -0.126 0.000 1.181 90 A CA 2.059 54.025 52.037 -0.118 0.000 0.623 90 A CB -0.913 18.047 19.000 -0.067 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.633 114.986 115.700 -0.135 0.000 2.368 91 S HA -0.116 4.348 4.470 -0.010 0.000 0.225 91 S C 1.908 176.391 174.600 -0.194 0.000 1.030 91 S CA 1.385 59.514 58.200 -0.118 0.000 0.999 91 S CB -0.384 62.756 63.200 -0.100 0.000 0.844 91 S HN 0.341 nan 8.310 nan 0.000 0.459 92 V N 2.855 122.593 119.914 -0.293 0.000 2.307 92 V HA -0.151 3.963 4.120 -0.010 0.000 0.245 92 V C 2.057 177.936 176.094 -0.358 0.000 1.045 92 V CA 1.557 63.627 62.300 -0.384 0.000 1.024 92 V CB -0.741 30.812 31.823 -0.450 0.000 0.651 92 V HN 0.421 nan 8.190 nan 0.000 0.449 93 N N -0.713 117.820 118.700 -0.279 0.000 2.223 93 N HA -0.167 4.567 4.740 -0.010 0.000 0.185 93 N C 1.786 177.188 175.510 -0.180 0.000 1.016 93 N CA 1.668 54.585 53.050 -0.222 0.000 0.863 93 N CB -0.807 37.593 38.487 -0.145 0.000 0.983 93 N HN 0.553 nan 8.380 nan 0.000 0.429 94 c N 0.717 119.229 118.600 -0.145 0.000 2.466 94 c HA 0.229 4.793 4.570 -0.010 0.000 0.278 94 c C 2.727 176.706 174.090 -0.185 0.000 1.288 94 c CA 0.799 57.061 56.329 -0.111 0.000 1.722 94 c CB -1.159 41.322 42.510 -0.049 0.000 2.017 94 c HN 0.460 nan 8.230 nan 0.000 0.488 95 A N 0.387 123.112 122.820 -0.157 0.000 1.972 95 A HA -0.187 4.127 4.320 -0.010 0.000 0.219 95 A C 2.189 179.720 177.584 -0.089 0.000 1.169 95 A CA 1.776 53.793 52.037 -0.032 0.000 0.635 95 A CB -0.567 18.377 19.000 -0.094 0.000 0.810 95 A HN 0.761 nan 8.150 nan 0.000 0.446 96 K N -0.173 120.040 120.400 -0.312 0.000 2.097 96 K HA -0.131 4.183 4.320 -0.010 0.000 0.206 96 K C 2.012 178.589 176.600 -0.039 0.000 1.049 96 K CA 1.558 57.605 56.287 -0.399 0.000 0.933 96 K CB -0.140 31.897 32.500 -0.771 0.000 0.717 96 K HN 0.453 nan 8.250 nan 0.000 0.442 97 K N 0.643 120.991 120.400 -0.087 0.000 2.057 97 K HA -0.061 4.254 4.320 -0.010 0.000 0.206 97 K C 2.141 178.670 176.600 -0.119 0.000 1.050 97 K CA 1.110 57.385 56.287 -0.020 0.000 0.935 97 K CB -0.120 32.394 32.500 0.024 0.000 0.715 97 K HN 0.108 nan 8.250 nan 0.000 0.439 98 I N 0.629 120.941 120.570 -0.430 0.000 2.142 98 I HA -0.247 3.917 4.170 -0.010 0.000 0.240 98 I C 2.353 178.352 176.117 -0.197 0.000 1.078 98 I CA 0.948 61.846 61.300 -0.669 0.000 1.343 98 I CB -0.338 37.046 38.000 -1.027 0.000 1.046 98 I HN -0.040 nan 8.210 nan 0.000 0.405 99 V N 0.107 120.062 119.914 0.068 0.000 3.026 99 V HA -0.192 3.922 4.120 -0.010 0.000 0.265 99 V C 2.045 178.257 176.094 0.196 0.000 1.121 99 V CA 1.999 64.429 62.300 0.217 0.000 1.142 99 V CB -0.189 31.944 31.823 0.516 0.000 0.730 99 V HN 0.377 nan 8.190 nan 0.000 0.503 100 S N 0.451 116.257 115.700 0.177 0.000 2.575 100 S HA -0.010 4.454 4.470 -0.010 0.000 0.215 100 S C 1.332 175.994 174.600 0.103 0.000 0.966 100 S CA 0.544 58.838 58.200 0.157 0.000 0.911 100 S CB -0.075 63.236 63.200 0.185 0.000 0.780 100 S HN 0.944 nan 8.310 nan 0.000 0.514 101 D N 0.902 121.355 120.400 0.089 0.000 2.363 101 D HA 0.165 4.799 4.640 -0.010 0.000 0.226 101 D C 1.306 177.634 176.300 0.046 0.000 1.020 101 D CA 0.889 54.941 54.000 0.086 0.000 0.892 101 D CB -0.335 40.556 40.800 0.151 0.000 0.900 101 D HN 0.385 nan 8.370 nan 0.000 0.531 102 G N 0.318 109.146 108.800 0.047 0.000 2.481 102 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.200 102 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.200 102 G C 0.807 175.731 174.900 0.040 0.000 1.012 102 G CA -0.084 45.037 45.100 0.035 0.000 0.676 102 G HN 0.276 nan 8.290 nan 0.000 0.488 103 N N 2.001 120.719 118.700 0.030 0.000 2.235 103 N HA 0.397 5.131 4.740 -0.010 0.000 0.209 103 N C 1.576 177.109 175.510 0.039 0.000 1.122 103 N CA 1.346 54.417 53.050 0.035 0.000 0.845 103 N CB 0.541 39.036 38.487 0.014 0.000 1.004 103 N HN 1.248 nan 8.380 nan 0.000 0.499 104 G N 1.943 110.779 108.800 0.061 0.000 2.602 104 G HA2 -0.362 3.592 3.960 -0.010 0.000 0.306 104 G HA3 -0.362 3.592 3.960 -0.010 0.000 0.306 104 G C 0.854 175.645 174.900 -0.181 0.000 1.301 104 G CA 0.481 45.622 45.100 0.069 0.000 0.974 104 G HN 0.298 nan 8.290 nan 0.000 0.547 105 M N 1.558 120.771 119.600 -0.645 0.000 2.659 105 M HA 0.046 4.520 4.480 -0.010 0.000 0.243 105 M C 1.896 178.013 176.300 -0.304 0.000 1.111 105 M CA 0.369 55.141 55.300 -0.880 0.000 1.070 105 M CB -0.312 30.790 32.600 -2.496 0.000 1.525 105 M HN 0.445 nan 8.290 nan 0.000 0.517 106 N N 1.026 119.711 118.700 -0.026 0.000 2.520 106 N HA -0.054 4.680 4.740 -0.010 0.000 0.185 106 N C 1.595 177.157 175.510 0.086 0.000 1.068 106 N CA 0.872 54.056 53.050 0.223 0.000 0.911 106 N CB 0.038 38.645 38.487 0.201 0.000 0.961 106 N HN 0.357 nan 8.380 nan 0.000 0.446 107 A N 0.164 122.921 122.820 -0.105 0.000 2.019 107 A HA -0.101 4.213 4.320 -0.010 0.000 0.219 107 A C 0.657 178.020 177.584 -0.368 0.000 1.164 107 A CA 0.533 52.374 52.037 -0.326 0.000 0.644 107 A CB -0.182 18.395 19.000 -0.706 0.000 0.805 107 A HN 0.281 nan 8.150 nan 0.000 0.449 108 W N -0.070 121.232 121.300 0.002 0.000 2.288 108 W HA 0.359 5.014 4.660 -0.009 0.000 0.325 108 W C 1.058 177.658 176.519 0.135 0.000 1.019 108 W CA -0.877 56.499 57.345 0.051 0.000 1.403 108 W CB 1.003 30.462 29.460 -0.002 0.000 1.226 108 W HN 0.041 nan 8.180 nan 0.000 0.391 109 V N 4.790 124.841 119.914 0.228 0.000 2.392 109 V HA -0.320 3.794 4.120 -0.010 0.000 0.249 109 V C 2.065 178.260 176.094 0.167 0.000 1.059 109 V CA 3.004 65.407 62.300 0.171 0.000 1.051 109 V CB -0.334 31.549 31.823 0.100 0.000 0.658 109 V HN 0.591 nan 8.190 nan 0.000 0.455 110 A N -1.410 121.526 122.820 0.195 0.000 1.969 110 A HA -0.248 4.066 4.320 -0.010 0.000 0.218 110 A C 1.904 179.578 177.584 0.150 0.000 1.169 110 A CA 1.764 53.882 52.037 0.135 0.000 0.635 110 A CB -0.932 18.172 19.000 0.173 0.000 0.810 110 A HN 0.881 nan 8.150 nan 0.000 0.445 111 W N 0.628 121.968 121.300 0.066 0.000 2.407 111 W HA -0.130 4.523 4.660 -0.011 0.000 0.305 111 W C 2.343 178.863 176.519 0.003 0.000 1.196 111 W CA 1.766 59.110 57.345 -0.002 0.000 1.311 111 W CB -0.212 29.213 29.460 -0.058 0.000 1.135 111 W HN 0.282 nan 8.180 nan 0.000 0.514 112 R N 0.380 120.944 120.500 0.107 0.000 2.091 112 R HA -0.192 4.142 4.340 -0.010 0.000 0.238 112 R C 1.764 177.921 176.300 -0.237 0.000 1.136 112 R CA 2.061 58.071 56.100 -0.149 0.000 0.959 112 R CB -0.618 29.755 30.300 0.122 0.000 0.856 112 R HN 0.152 nan 8.270 nan 0.000 0.437 113 N N -0.041 118.580 118.700 -0.131 0.000 2.416 113 N HA -0.032 4.702 4.740 -0.010 0.000 0.177 113 N C 0.903 176.292 175.510 -0.201 0.000 1.036 113 N CA 0.903 53.867 53.050 -0.144 0.000 0.901 113 N CB 0.271 38.701 38.487 -0.095 0.000 0.976 113 N HN 0.335 nan 8.380 nan 0.000 0.444 114 R N -1.626 118.730 120.500 -0.240 0.000 2.517 114 R HA 0.329 4.663 4.340 -0.010 0.000 0.265 114 R C 0.943 177.163 176.300 -0.134 0.000 0.921 114 R CA 0.016 55.956 56.100 -0.267 0.000 1.054 114 R CB 0.492 30.436 30.300 -0.594 0.000 1.340 114 R HN 0.113 nan 8.270 nan 0.000 0.551 115 c N 0.459 118.882 118.600 -0.295 0.000 2.553 115 c HA 0.194 4.759 4.570 -0.010 0.000 0.447 115 c C 0.997 174.770 174.090 -0.529 0.000 1.351 115 c CA -0.455 55.671 56.329 -0.338 0.000 2.354 115 c CB 0.133 42.381 42.510 -0.438 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.298 121.086 120.400 -1.020 0.000 2.484 116 K HA 0.309 4.623 4.320 -0.010 0.000 0.280 116 K C 1.102 177.489 176.600 -0.354 0.000 1.013 116 K CA 1.294 57.050 56.287 -0.885 0.000 1.029 116 K CB -0.139 31.692 32.500 -1.115 0.000 0.902 116 K HN 0.660 nan 8.250 nan 0.000 0.481 117 G N 2.405 111.098 108.800 -0.178 0.000 2.148 117 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.254 117 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.254 117 G C 0.105 174.981 174.900 -0.039 0.000 0.981 117 G CA 0.708 45.760 45.100 -0.080 0.000 0.670 117 G HN 0.862 nan 8.290 nan 0.000 0.528 118 T N -2.878 111.663 114.554 -0.022 0.000 2.905 118 T HA 0.589 4.933 4.350 -0.010 0.000 0.283 118 T C -0.423 174.327 174.700 0.085 0.000 1.031 118 T CA 0.111 62.234 62.100 0.038 0.000 1.002 118 T CB 2.244 71.159 68.868 0.078 0.000 1.200 118 T HN 0.094 nan 8.240 nan 0.000 0.560 119 D N 1.402 121.862 120.400 0.101 0.000 2.416 119 D HA 0.121 4.756 4.640 -0.010 0.000 0.240 119 D C 1.525 177.945 176.300 0.200 0.000 1.250 119 D CA -0.499 53.566 54.000 0.109 0.000 0.967 119 D CB 0.291 41.128 40.800 0.062 0.000 1.059 119 D HN 0.518 nan 8.370 nan 0.000 0.512 120 V N 1.852 121.911 119.914 0.242 0.000 2.951 120 V HA -0.069 4.045 4.120 -0.010 0.000 0.255 120 V C 2.020 178.343 176.094 0.383 0.000 1.088 120 V CA 0.541 63.082 62.300 0.403 0.000 1.109 120 V CB -0.253 31.732 31.823 0.271 0.000 0.724 120 V HN 0.425 nan 8.190 nan 0.000 0.471 121 Q N 1.471 121.402 119.800 0.219 0.000 2.226 121 Q HA -0.134 4.201 4.340 -0.010 0.000 0.204 121 Q C 2.159 178.240 176.000 0.135 0.000 0.975 121 Q CA 1.934 57.836 55.803 0.165 0.000 0.866 121 Q CB -0.304 28.497 28.738 0.105 0.000 0.915 121 Q HN 0.735 nan 8.270 nan 0.000 0.440 122 A N -0.400 122.472 122.820 0.086 0.000 2.024 122 A HA -0.177 4.137 4.320 -0.010 0.000 0.220 122 A C 1.529 179.041 177.584 -0.120 0.000 1.164 122 A CA 1.155 53.153 52.037 -0.064 0.000 0.643 122 A CB -1.099 17.795 19.000 -0.176 0.000 0.806 122 A HN 0.546 nan 8.150 nan 0.000 0.451 123 W N 0.032 121.367 121.300 0.057 0.000 2.595 123 W HA 0.086 4.739 4.660 -0.012 0.000 0.257 123 W C 1.649 178.200 176.519 0.053 0.000 1.267 123 W CA 0.928 58.312 57.345 0.064 0.000 1.300 123 W CB -0.185 29.320 29.460 0.075 0.000 1.120 123 W HN 0.510 nan 8.180 nan 0.000 0.618 124 I N -2.340 118.357 120.570 0.211 0.000 4.081 124 I HA 0.345 4.509 4.170 -0.010 0.000 0.333 124 I C 1.004 177.165 176.117 0.073 0.000 1.413 124 I CA -0.628 60.752 61.300 0.134 0.000 1.110 124 I CB -0.339 37.737 38.000 0.127 0.000 1.082 124 I HN -0.333 nan 8.210 nan 0.000 0.402 125 R N 2.187 122.717 120.500 0.049 0.000 2.522 125 R HA 0.292 4.626 4.340 -0.010 0.000 0.284 125 R C 1.315 177.622 176.300 0.011 0.000 1.032 125 R CA 1.619 57.730 56.100 0.019 0.000 1.049 125 R CB 0.326 30.619 30.300 -0.010 0.000 0.956 125 R HN 0.580 nan 8.270 nan 0.000 0.422 126 G N 2.532 111.339 108.800 0.011 0.000 2.253 126 G HA2 -0.308 3.647 3.960 -0.010 0.000 0.251 126 G HA3 -0.308 3.647 3.960 -0.010 0.000 0.251 126 G C 0.085 174.992 174.900 0.012 0.000 0.998 126 G CA 0.094 45.199 45.100 0.008 0.000 0.621 126 G HN 0.688 nan 8.290 nan 0.000 0.524 127 c N 1.341 119.952 118.600 0.019 0.000 2.605 127 c HA 0.602 5.166 4.570 -0.010 0.000 0.404 127 c C 1.188 175.287 174.090 0.015 0.000 1.284 127 c CA -0.503 55.837 56.329 0.018 0.000 2.199 127 c CB 0.558 43.083 42.510 0.024 0.000 2.647 127 c HN 0.465 nan 8.230 nan 0.000 0.604 128 R N 2.531 123.038 120.500 0.011 0.000 2.408 128 R HA 0.506 4.840 4.340 -0.010 0.000 0.308 128 R C -0.558 175.746 176.300 0.008 0.000 1.210 128 R CA 0.053 56.158 56.100 0.008 0.000 1.115 128 R CB 0.078 30.381 30.300 0.004 0.000 1.127 128 R HN 0.615 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502