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 2hu1_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 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 2 V N 5.248 125.169 119.914 0.012 0.000 2.333 2 V HA 0.411 4.524 4.120 -0.012 0.000 0.274 2 V C -0.259 175.880 176.094 0.074 0.000 1.028 2 V CA -0.516 61.856 62.300 0.119 0.000 0.851 2 V CB 0.207 32.097 31.823 0.112 0.000 1.000 2 V HN 0.544 nan 8.190 nan 0.000 0.456 3 F N 2.654 122.633 119.950 0.048 0.000 2.410 3 F HA 0.548 5.078 4.527 0.004 0.000 0.334 3 F C 1.338 177.091 175.800 -0.077 0.000 1.134 3 F CA 0.486 58.453 58.000 -0.057 0.000 1.227 3 F CB 0.737 39.634 39.000 -0.172 0.000 1.194 3 F HN 0.549 nan 8.300 nan 0.000 0.571 4 G N 1.632 110.472 108.800 0.067 0.000 2.572 4 G HA2 0.197 4.150 3.960 -0.012 0.000 0.261 4 G HA3 0.197 4.150 3.960 -0.012 0.000 0.261 4 G C 0.820 175.584 174.900 -0.227 0.000 1.197 4 G CA -0.565 44.536 45.100 0.002 0.000 0.870 4 G HN 0.773 nan 8.290 nan 0.000 0.548 5 R N -0.207 120.170 120.500 -0.205 0.000 2.097 5 R HA -0.162 4.171 4.340 -0.012 0.000 0.236 5 R C 2.425 178.628 176.300 -0.163 0.000 1.135 5 R CA 2.385 58.322 56.100 -0.273 0.000 0.934 5 R CB -0.740 29.636 30.300 0.127 0.000 0.846 5 R HN 0.547 nan 8.270 nan 0.000 0.431 6 c N 0.477 119.051 118.600 -0.044 0.000 2.435 6 c HA -0.017 4.545 4.570 -0.012 0.000 0.279 6 c C 2.531 176.612 174.090 -0.015 0.000 1.321 6 c CA 0.632 56.953 56.329 -0.014 0.000 1.752 6 c CB -0.833 41.683 42.510 0.011 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.692 120.894 120.200 0.003 0.000 2.058 7 E HA -0.247 4.096 4.350 -0.012 0.000 0.194 7 E C 2.046 178.713 176.600 0.112 0.000 0.997 7 E CA 1.191 57.643 56.400 0.086 0.000 0.801 7 E CB -0.171 29.606 29.700 0.129 0.000 0.746 7 E HN 0.518 nan 8.360 nan 0.000 0.450 8 L N 0.705 121.906 121.223 -0.036 0.000 2.056 8 L HA -0.028 4.305 4.340 -0.012 0.000 0.207 8 L C 2.250 178.972 176.870 -0.248 0.000 1.078 8 L CA 2.020 56.648 54.840 -0.353 0.000 0.749 8 L CB -0.656 41.007 42.059 -0.660 0.000 0.901 8 L HN 0.164 nan 8.230 nan 0.000 0.433 9 A N -0.270 122.457 122.820 -0.156 0.000 1.883 9 A HA -0.179 4.134 4.320 -0.012 0.000 0.217 9 A C 2.469 180.026 177.584 -0.046 0.000 1.186 9 A CA 2.066 54.061 52.037 -0.070 0.000 0.624 9 A CB -1.264 17.731 19.000 -0.008 0.000 0.822 9 A HN 0.575 nan 8.150 nan 0.000 0.444 10 A N -0.256 122.550 122.820 -0.024 0.000 1.902 10 A HA 0.138 4.450 4.320 -0.012 0.000 0.217 10 A C 2.526 180.110 177.584 -0.000 0.000 1.181 10 A CA 2.257 54.293 52.037 -0.003 0.000 0.623 10 A CB -1.066 17.944 19.000 0.016 0.000 0.818 10 A HN 1.121 nan 8.150 nan 0.000 0.443 11 A N -0.711 122.112 122.820 0.005 0.000 1.902 11 A HA -0.109 4.204 4.320 -0.012 0.000 0.217 11 A C 2.259 179.860 177.584 0.028 0.000 1.181 11 A CA 1.811 53.877 52.037 0.049 0.000 0.623 11 A CB -0.526 18.487 19.000 0.022 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.443 12 M N -0.970 118.564 119.600 -0.110 0.000 2.175 12 M HA -0.139 4.334 4.480 -0.012 0.000 0.264 12 M C 2.271 178.502 176.300 -0.115 0.000 1.063 12 M CA 1.930 57.132 55.300 -0.165 0.000 1.119 12 M CB -0.250 32.218 32.600 -0.220 0.000 1.377 12 M HN 0.461 nan 8.290 nan 0.000 0.415 13 K N 0.534 120.894 120.400 -0.067 0.000 2.026 13 K HA -0.222 4.091 4.320 -0.012 0.000 0.208 13 K C 2.070 178.635 176.600 -0.058 0.000 1.048 13 K CA 1.591 57.848 56.287 -0.049 0.000 0.929 13 K CB -0.040 32.449 32.500 -0.019 0.000 0.713 13 K HN 0.057 nan 8.250 nan 0.000 0.439 14 R N 0.080 120.547 120.500 -0.056 0.000 2.105 14 R HA -0.153 4.180 4.340 -0.012 0.000 0.239 14 R C 1.255 177.426 176.300 -0.214 0.000 1.135 14 R CA 1.999 58.026 56.100 -0.121 0.000 0.967 14 R CB -0.435 29.791 30.300 -0.124 0.000 0.861 14 R HN 0.380 nan 8.270 nan 0.000 0.442 15 H N -1.470 117.517 119.070 -0.139 0.000 2.533 15 H HA 0.284 4.832 4.556 -0.014 0.000 0.271 15 H C 0.679 175.871 175.328 -0.226 0.000 1.000 15 H CA 0.854 56.797 56.048 -0.176 0.000 1.149 15 H CB 0.794 30.432 29.762 -0.206 0.000 1.375 15 H HN 0.538 nan 8.280 nan 0.000 0.582 16 G N 0.229 108.956 108.800 -0.122 0.000 2.130 16 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.216 16 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.216 16 G C 0.870 175.655 174.900 -0.191 0.000 0.999 16 G CA 0.300 45.322 45.100 -0.130 0.000 0.686 16 G HN 0.416 nan 8.290 nan 0.000 0.515 17 L N -0.063 120.985 121.223 -0.292 0.000 2.375 17 L HA 0.168 4.501 4.340 -0.012 0.000 0.215 17 L C 1.244 178.029 176.870 -0.142 0.000 1.108 17 L CA 0.239 54.783 54.840 -0.493 0.000 0.830 17 L CB -0.005 41.458 42.059 -0.992 0.000 0.959 17 L HN 0.224 nan 8.230 nan 0.000 0.457 18 D N 1.120 121.512 120.400 -0.014 0.000 2.389 18 D HA -0.074 4.559 4.640 -0.012 0.000 0.263 18 D C 0.605 177.003 176.300 0.163 0.000 1.255 18 D CA 0.504 54.571 54.000 0.110 0.000 0.914 18 D CB 0.145 40.986 40.800 0.069 0.000 1.116 18 D HN 0.035 nan 8.370 nan 0.000 0.502 19 N N 2.431 121.281 118.700 0.250 0.000 2.741 19 N HA -0.304 4.429 4.740 -0.012 0.000 0.251 19 N C -1.013 174.639 175.510 0.236 0.000 1.112 19 N CA 0.376 53.557 53.050 0.218 0.000 0.750 19 N CB -1.854 36.700 38.487 0.113 0.000 1.119 19 N HN 0.469 nan 8.380 nan 0.000 0.561 20 Y N 1.799 122.227 120.300 0.214 0.000 2.650 20 Y HA 0.109 4.653 4.550 -0.011 0.000 0.331 20 Y C 0.995 177.086 175.900 0.319 0.000 1.165 20 Y CA 0.322 58.531 58.100 0.180 0.000 1.473 20 Y CB 0.377 38.862 38.460 0.041 0.000 1.224 20 Y HN 0.124 nan 8.280 nan 0.000 0.533 21 R N 3.864 124.144 120.500 -0.367 0.000 3.627 21 R HA -0.217 4.115 4.340 -0.012 0.000 0.281 21 R C 1.052 177.333 176.300 -0.031 0.000 1.140 21 R CA 1.017 57.021 56.100 -0.160 0.000 0.761 21 R CB -2.242 28.046 30.300 -0.019 0.000 1.181 21 R HN 1.448 nan 8.270 nan 0.000 0.472 22 G N -1.755 107.018 108.800 -0.045 0.000 2.179 22 G HA2 -0.376 3.577 3.960 -0.012 0.000 0.260 22 G HA3 -0.376 3.577 3.960 -0.012 0.000 0.260 22 G C -0.200 174.570 174.900 -0.217 0.000 0.977 22 G CA 0.434 45.446 45.100 -0.147 0.000 0.641 22 G HN 0.381 nan 8.290 nan 0.000 0.533 23 Y N 2.515 122.876 120.300 0.102 0.000 2.425 23 Y HA 0.507 5.049 4.550 -0.012 0.000 0.347 23 Y C 1.308 177.326 175.900 0.195 0.000 0.976 23 Y CA -0.201 57.930 58.100 0.051 0.000 1.190 23 Y CB 0.976 39.317 38.460 -0.198 0.000 1.136 23 Y HN 0.375 nan 8.280 nan 0.000 0.517 24 S N 2.410 118.245 115.700 0.227 0.000 2.576 24 S HA -0.032 4.431 4.470 -0.012 0.000 0.272 24 S C 1.190 175.980 174.600 0.316 0.000 1.352 24 S CA -0.752 57.587 58.200 0.230 0.000 1.021 24 S CB 0.759 64.054 63.200 0.157 0.000 0.887 24 S HN 0.753 nan 8.310 nan 0.000 0.542 25 L N 2.923 124.322 121.223 0.293 0.000 2.081 25 L HA 0.025 4.358 4.340 -0.012 0.000 0.212 25 L C 2.487 179.516 176.870 0.264 0.000 1.080 25 L CA 2.475 57.499 54.840 0.306 0.000 0.754 25 L CB -1.547 40.615 42.059 0.172 0.000 0.893 25 L HN 1.025 nan 8.230 nan 0.000 0.433 26 G N -1.023 107.911 108.800 0.224 0.000 2.450 26 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.220 26 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.220 26 G C 1.495 176.486 174.900 0.152 0.000 1.130 26 G CA 0.855 46.102 45.100 0.244 0.000 0.760 26 G HN 0.487 nan 8.290 nan 0.000 0.557 27 N N 0.235 119.006 118.700 0.118 0.000 2.120 27 N HA -0.123 4.609 4.740 -0.012 0.000 0.188 27 N C 1.994 177.363 175.510 -0.234 0.000 1.024 27 N CA 1.322 54.380 53.050 0.013 0.000 0.852 27 N CB -0.302 38.151 38.487 -0.057 0.000 1.003 27 N HN 0.600 nan 8.380 nan 0.000 0.424 28 W N 1.146 122.371 121.300 -0.125 0.000 2.388 28 W HA -0.027 4.626 4.660 -0.012 0.000 0.294 28 W C 2.369 178.730 176.519 -0.264 0.000 1.212 28 W CA 0.063 57.243 57.345 -0.275 0.000 1.271 28 W CB -0.702 28.608 29.460 -0.249 0.000 1.126 28 W HN -0.191 nan 8.180 nan 0.000 0.535 29 V N -0.425 119.500 119.914 0.018 0.000 2.307 29 V HA -0.327 3.785 4.120 -0.012 0.000 0.245 29 V C 2.209 178.083 176.094 -0.366 0.000 1.045 29 V CA 1.714 63.982 62.300 -0.053 0.000 1.024 29 V CB -1.249 30.613 31.823 0.066 0.000 0.651 29 V HN 0.418 nan 8.190 nan 0.000 0.449 30 c N 0.503 118.663 118.600 -0.733 0.000 2.413 30 c HA -0.168 4.394 4.570 -0.012 0.000 0.276 30 c C 3.111 176.806 174.090 -0.659 0.000 1.236 30 c CA 1.076 56.623 56.329 -1.302 0.000 1.735 30 c CB -1.227 40.759 42.510 -0.873 0.000 2.031 30 c HN 0.589 nan 8.230 nan 0.000 0.474 31 A N 0.342 122.981 122.820 -0.301 0.000 1.883 31 A HA 0.052 4.365 4.320 -0.012 0.000 0.217 31 A C 2.491 179.937 177.584 -0.231 0.000 1.186 31 A CA 2.455 54.378 52.037 -0.191 0.000 0.624 31 A CB -1.269 17.510 19.000 -0.368 0.000 0.822 31 A HN 0.896 nan 8.150 nan 0.000 0.444 32 A N -0.206 122.479 122.820 -0.225 0.000 1.933 32 A HA -0.162 4.150 4.320 -0.012 0.000 0.218 32 A C 2.057 179.499 177.584 -0.238 0.000 1.175 32 A CA 2.425 54.395 52.037 -0.111 0.000 0.628 32 A CB -0.423 18.600 19.000 0.038 0.000 0.814 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 K N -0.579 119.472 120.400 -0.582 0.000 2.009 33 K HA -0.119 4.194 4.320 -0.012 0.000 0.210 33 K C 1.311 177.471 176.600 -0.733 0.000 1.049 33 K CA 1.940 57.520 56.287 -1.178 0.000 0.929 33 K CB -0.612 30.940 32.500 -1.580 0.000 0.714 33 K HN 0.354 nan 8.250 nan 0.000 0.440 34 F N 1.240 121.004 119.950 -0.310 0.000 2.512 34 F HA 0.114 4.634 4.527 -0.010 0.000 0.296 34 F C 2.082 177.827 175.800 -0.092 0.000 1.110 34 F CA 0.600 58.501 58.000 -0.164 0.000 1.446 34 F CB -0.176 38.751 39.000 -0.122 0.000 1.092 34 F HN 0.093 nan 8.300 nan 0.000 0.554 35 E N -0.230 120.005 120.200 0.058 0.000 2.076 35 E HA -0.071 4.272 4.350 -0.012 0.000 0.190 35 E C 1.915 178.542 176.600 0.045 0.000 0.979 35 E CA 1.662 58.111 56.400 0.081 0.000 0.807 35 E CB -0.284 29.474 29.700 0.097 0.000 0.761 35 E HN 0.413 nan 8.360 nan 0.000 0.454 36 S N -0.814 114.880 115.700 -0.010 0.000 2.787 36 S HA 0.099 4.562 4.470 -0.012 0.000 0.255 36 S C 0.470 175.055 174.600 -0.025 0.000 1.051 36 S CA 0.005 58.211 58.200 0.010 0.000 1.124 36 S CB 0.242 63.472 63.200 0.051 0.000 1.104 36 S HN 0.033 nan 8.310 nan 0.000 0.623 37 N N 1.270 119.879 118.700 -0.151 0.000 2.721 37 N HA -0.219 4.514 4.740 -0.012 0.000 0.249 37 N C -0.498 174.941 175.510 -0.117 0.000 1.072 37 N CA 0.912 53.812 53.050 -0.251 0.000 0.710 37 N CB -2.264 36.168 38.487 -0.091 0.000 0.993 37 N HN 0.569 nan 8.380 nan 0.000 0.547 38 F N -3.575 116.373 119.950 -0.003 0.000 2.988 38 F HA -0.268 4.251 4.527 -0.013 0.000 0.287 38 F C 0.786 176.660 175.800 0.123 0.000 0.781 38 F CA 0.692 58.716 58.000 0.040 0.000 1.221 38 F CB -2.093 36.957 39.000 0.083 0.000 1.392 38 F HN 0.387 nan 8.300 nan 0.000 0.425 39 N N 0.784 119.625 118.700 0.236 0.000 2.457 39 N HA 0.289 5.022 4.740 -0.012 0.000 0.250 39 N C 1.173 176.785 175.510 0.169 0.000 0.982 39 N CA 0.559 53.722 53.050 0.189 0.000 0.941 39 N CB 1.226 39.784 38.487 0.118 0.000 1.120 39 N HN 0.196 nan 8.380 nan 0.000 0.505 40 T N 0.790 115.464 114.554 0.201 0.000 2.929 40 T HA -0.134 4.209 4.350 -0.012 0.000 0.271 40 T C 0.976 175.753 174.700 0.128 0.000 1.085 40 T CA 1.217 63.419 62.100 0.169 0.000 1.125 40 T CB -0.082 68.905 68.868 0.198 0.000 0.874 40 T HN 0.582 nan 8.240 nan 0.000 0.494 41 Q N 0.823 120.690 119.800 0.111 0.000 2.360 41 Q HA 0.450 4.782 4.340 -0.012 0.000 0.202 41 Q C 0.814 176.863 176.000 0.083 0.000 0.915 41 Q CA -0.163 55.697 55.803 0.095 0.000 0.943 41 Q CB 0.117 28.900 28.738 0.075 0.000 1.064 41 Q HN 0.700 nan 8.270 nan 0.000 0.511 42 A N 1.898 124.764 122.820 0.078 0.000 2.520 42 A HA 0.247 4.559 4.320 -0.012 0.000 0.245 42 A C 0.423 178.015 177.584 0.014 0.000 1.072 42 A CA 0.291 52.356 52.037 0.047 0.000 0.761 42 A CB 0.082 19.113 19.000 0.052 0.000 1.004 42 A HN 0.229 nan 8.150 nan 0.000 0.499 43 T N 0.551 115.080 114.554 -0.041 0.000 2.900 43 T HA 0.717 5.059 4.350 -0.012 0.000 0.295 43 T C -0.912 173.708 174.700 -0.133 0.000 1.044 43 T CA -1.073 60.927 62.100 -0.168 0.000 0.995 43 T CB 1.577 70.317 68.868 -0.213 0.000 1.072 43 T HN 0.566 nan 8.240 nan 0.000 0.473 44 N N 0.970 119.564 118.700 -0.176 0.000 2.425 44 N HA 0.356 5.089 4.740 -0.012 0.000 0.289 44 N C -1.319 174.124 175.510 -0.111 0.000 1.074 44 N CA -0.732 52.258 53.050 -0.100 0.000 0.905 44 N CB 2.887 41.348 38.487 -0.043 0.000 1.586 44 N HN 0.609 nan 8.380 nan 0.000 0.490 45 R N 1.283 121.738 120.500 -0.076 0.000 2.390 45 R HA 0.280 4.613 4.340 -0.012 0.000 0.291 45 R C -0.423 175.861 176.300 -0.028 0.000 1.070 45 R CA -0.023 56.043 56.100 -0.056 0.000 1.014 45 R CB 0.145 30.422 30.300 -0.038 0.000 1.007 45 R HN 0.538 nan 8.270 nan 0.000 0.466 46 N N 0.294 118.984 118.700 -0.017 0.000 2.495 46 N HA 0.109 4.842 4.740 -0.012 0.000 0.280 46 N C 0.630 176.138 175.510 -0.003 0.000 1.168 46 N CA -0.068 52.981 53.050 -0.001 0.000 0.978 46 N CB 1.303 39.797 38.487 0.012 0.000 1.191 46 N HN 0.746 nan 8.380 nan 0.000 0.497 47 T N -2.393 112.162 114.554 0.001 0.000 2.778 47 T HA -0.238 4.105 4.350 -0.012 0.000 0.269 47 T C 1.109 175.805 174.700 -0.006 0.000 1.050 47 T CA 1.499 63.599 62.100 -0.001 0.000 1.137 47 T CB -0.358 68.512 68.868 0.003 0.000 0.860 47 T HN 0.706 nan 8.240 nan 0.000 0.468 48 D N 1.077 121.472 120.400 -0.009 0.000 2.349 48 D HA 0.210 4.843 4.640 -0.012 0.000 0.224 48 D C 1.686 177.969 176.300 -0.029 0.000 1.029 48 D CA 0.701 54.689 54.000 -0.021 0.000 0.879 48 D CB -0.681 40.103 40.800 -0.028 0.000 0.906 48 D HN 0.654 nan 8.370 nan 0.000 0.528 49 G N 0.121 108.909 108.800 -0.021 0.000 2.213 49 G HA2 -0.287 3.665 3.960 -0.012 0.000 0.236 49 G HA3 -0.287 3.665 3.960 -0.012 0.000 0.236 49 G C 0.492 175.383 174.900 -0.014 0.000 0.991 49 G CA 0.391 45.480 45.100 -0.019 0.000 0.629 49 G HN 0.807 nan 8.290 nan 0.000 0.517 50 S N -0.234 115.455 115.700 -0.018 0.000 2.608 50 S HA 0.704 5.167 4.470 -0.012 0.000 0.261 50 S C 0.041 174.652 174.600 0.017 0.000 1.314 50 S CA 0.835 59.036 58.200 0.003 0.000 0.992 50 S CB 1.844 65.036 63.200 -0.014 0.000 0.935 50 S HN 0.779 nan 8.310 nan 0.000 0.564 51 T N 1.142 115.729 114.554 0.056 0.000 2.909 51 T HA 0.483 4.826 4.350 -0.012 0.000 0.299 51 T C -1.631 173.019 174.700 -0.082 0.000 1.073 51 T CA -0.705 61.346 62.100 -0.083 0.000 0.999 51 T CB 1.494 70.238 68.868 -0.206 0.000 1.098 51 T HN 0.616 nan 8.240 nan 0.000 0.477 52 D N 1.267 121.558 120.400 -0.183 0.000 2.177 52 D HA 0.462 5.095 4.640 -0.012 0.000 0.247 52 D C -0.991 175.157 176.300 -0.252 0.000 1.063 52 D CA 0.016 53.986 54.000 -0.049 0.000 0.867 52 D CB 0.944 41.760 40.800 0.028 0.000 1.168 52 D HN 0.408 nan 8.370 nan 0.000 0.445 53 Y N 0.357 120.718 120.300 0.102 0.000 2.391 53 Y HA 0.523 5.065 4.550 -0.014 0.000 0.341 53 Y C 1.046 177.000 175.900 0.089 0.000 0.965 53 Y CA -0.389 57.763 58.100 0.086 0.000 1.067 53 Y CB 2.118 40.625 38.460 0.080 0.000 1.199 53 Y HN 0.641 nan 8.280 nan 0.000 0.450 54 G N 1.878 110.800 108.800 0.204 0.000 2.660 54 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.215 54 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.215 54 G C 0.509 175.479 174.900 0.117 0.000 1.345 54 G CA -0.085 45.108 45.100 0.156 0.000 0.877 54 G HN 0.804 nan 8.290 nan 0.000 0.549 55 I N -0.171 120.449 120.570 0.083 0.000 2.361 55 I HA 0.052 4.215 4.170 -0.012 0.000 0.251 55 I C 2.012 178.151 176.117 0.037 0.000 1.133 55 I CA 1.606 62.937 61.300 0.051 0.000 1.413 55 I CB -0.112 37.875 38.000 -0.021 0.000 1.073 55 I HN 0.371 nan 8.210 nan 0.000 0.424 56 L N 0.394 121.658 121.223 0.068 0.000 2.857 56 L HA 0.211 4.543 4.340 -0.012 0.000 0.249 56 L C 0.057 177.129 176.870 0.338 0.000 1.172 56 L CA -0.166 54.745 54.840 0.119 0.000 0.980 56 L CB 0.160 42.255 42.059 0.061 0.000 1.299 56 L HN 0.166 nan 8.230 nan 0.000 0.535 57 Q N 1.001 120.943 119.800 0.236 0.000 2.452 57 Q HA -0.180 4.152 4.340 -0.012 0.000 0.318 57 Q C -0.189 175.971 176.000 0.266 0.000 1.386 57 Q CA 0.940 56.879 55.803 0.227 0.000 0.872 57 Q CB -1.628 27.230 28.738 0.200 0.000 1.151 57 Q HN 0.502 nan 8.270 nan 0.000 0.417 58 I N 1.179 121.916 120.570 0.279 0.000 2.496 58 I HA 0.060 4.223 4.170 -0.012 0.000 0.285 58 I C 1.091 177.413 176.117 0.342 0.000 1.080 58 I CA -0.175 61.276 61.300 0.252 0.000 1.404 58 I CB 0.589 38.711 38.000 0.203 0.000 1.403 58 I HN 0.085 nan 8.210 nan 0.000 0.539 59 N N 3.758 122.690 118.700 0.386 0.000 2.472 59 N HA 0.052 4.784 4.740 -0.012 0.000 0.277 59 N C 0.939 176.673 175.510 0.374 0.000 1.081 59 N CA -0.127 53.146 53.050 0.372 0.000 0.973 59 N CB 1.413 40.106 38.487 0.345 0.000 1.105 59 N HN 0.628 nan 8.380 nan 0.000 0.470 60 S N 3.192 119.064 115.700 0.287 0.000 2.474 60 S HA -0.131 4.332 4.470 -0.012 0.000 0.235 60 S C 1.744 176.334 174.600 -0.016 0.000 0.997 60 S CA 0.459 58.761 58.200 0.169 0.000 0.949 60 S CB -0.021 63.310 63.200 0.219 0.000 0.766 60 S HN 0.637 nan 8.310 nan 0.000 0.517 61 R N 0.515 120.956 120.500 -0.099 0.000 2.105 61 R HA -0.033 4.300 4.340 -0.012 0.000 0.239 61 R C 1.165 177.011 176.300 -0.756 0.000 1.135 61 R CA 1.948 57.782 56.100 -0.444 0.000 0.967 61 R CB -0.540 29.466 30.300 -0.490 0.000 0.861 61 R HN 0.683 nan 8.270 nan 0.000 0.442 62 W N -3.551 117.556 121.300 -0.322 0.000 3.097 62 W HA 0.255 4.907 4.660 -0.013 0.000 0.245 62 W C 1.195 177.287 176.519 -0.710 0.000 1.120 62 W CA -0.616 56.288 57.345 -0.735 0.000 1.468 62 W CB -0.118 28.507 29.460 -1.391 0.000 0.851 62 W HN -0.018 nan 8.180 nan 0.000 0.692 63 W N -0.138 121.277 121.300 0.191 0.000 2.915 63 W HA 0.283 4.936 4.660 -0.012 0.000 0.276 63 W C 0.662 177.215 176.519 0.057 0.000 1.215 63 W CA -0.041 57.378 57.345 0.123 0.000 1.514 63 W CB 0.040 29.565 29.460 0.109 0.000 1.017 63 W HN -0.305 nan 8.180 nan 0.000 0.598 64 c N -0.871 117.842 118.600 0.188 0.000 3.241 64 c HA 0.646 5.208 4.570 -0.012 0.000 0.312 64 c C -0.688 173.397 174.090 -0.008 0.000 1.350 64 c CA -1.363 55.007 56.329 0.069 0.000 1.415 64 c CB 0.971 43.491 42.510 0.015 0.000 1.770 64 c HN 0.141 nan 8.230 nan 0.000 0.466 65 N N 0.921 119.593 118.700 -0.046 0.000 2.422 65 N HA 0.485 5.218 4.740 -0.012 0.000 0.266 65 N C 0.103 175.555 175.510 -0.097 0.000 1.007 65 N CA -0.003 53.012 53.050 -0.058 0.000 0.941 65 N CB 0.999 39.461 38.487 -0.043 0.000 1.115 65 N HN 0.863 nan 8.380 nan 0.000 0.492 66 D N 2.090 122.448 120.400 -0.069 0.000 2.500 66 D HA 0.189 4.822 4.640 -0.012 0.000 0.217 66 D C 1.074 177.369 176.300 -0.008 0.000 1.159 66 D CA 0.179 54.147 54.000 -0.054 0.000 0.828 66 D CB -0.369 40.436 40.800 0.008 0.000 1.039 66 D HN 0.678 nan 8.370 nan 0.000 0.512 67 G N 2.022 110.812 108.800 -0.017 0.000 2.189 67 G HA2 -0.396 3.557 3.960 -0.012 0.000 0.267 67 G HA3 -0.396 3.557 3.960 -0.012 0.000 0.267 67 G C 0.880 175.777 174.900 -0.004 0.000 0.975 67 G CA 0.644 45.737 45.100 -0.012 0.000 0.644 67 G HN 0.651 nan 8.290 nan 0.000 0.537 68 R N -1.213 119.291 120.500 0.006 0.000 2.616 68 R HA 0.431 4.763 4.340 -0.012 0.000 0.427 68 R C -0.222 176.077 176.300 -0.002 0.000 1.030 68 R CA 0.253 56.357 56.100 0.008 0.000 1.133 68 R CB -0.007 30.308 30.300 0.026 0.000 1.444 68 R HN 0.140 nan 8.270 nan 0.000 0.578 69 T N 2.789 117.331 114.554 -0.019 0.000 3.250 69 T HA 0.335 4.677 4.350 -0.012 0.000 0.391 69 T C -2.625 172.028 174.700 -0.078 0.000 1.502 69 T CA -1.566 60.506 62.100 -0.046 0.000 1.320 69 T CB 1.408 70.247 68.868 -0.047 0.000 1.102 69 T HN -0.013 nan 8.240 nan 0.000 0.610 70 P HA 0.225 nan 4.420 nan 0.000 0.262 70 P C 1.152 178.387 177.300 -0.110 0.000 1.182 70 P CA 0.988 64.043 63.100 -0.075 0.000 0.761 70 P CB 0.302 31.967 31.700 -0.058 0.000 0.795 71 G N 1.852 110.585 108.800 -0.112 0.000 2.162 71 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.260 71 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.260 71 G C 0.424 175.196 174.900 -0.214 0.000 0.976 71 G CA 0.326 45.343 45.100 -0.139 0.000 0.655 71 G HN 0.797 nan 8.290 nan 0.000 0.533 72 S N -0.309 115.257 115.700 -0.223 0.000 2.624 72 S HA 0.822 5.285 4.470 -0.012 0.000 0.263 72 S C 0.620 175.073 174.600 -0.245 0.000 1.287 72 S CA -0.480 57.531 58.200 -0.315 0.000 0.990 72 S CB 1.821 64.865 63.200 -0.260 0.000 0.950 72 S HN 0.468 nan 8.310 nan 0.000 0.561 73 R N 0.608 120.941 120.500 -0.278 0.000 2.797 73 R HA 0.490 4.822 4.340 -0.012 0.000 0.251 73 R C -0.624 175.613 176.300 -0.104 0.000 1.107 73 R CA -0.839 55.174 56.100 -0.145 0.000 1.084 73 R CB 0.072 30.326 30.300 -0.077 0.000 1.205 73 R HN 0.807 nan 8.270 nan 0.000 0.515 74 N N 1.048 119.721 118.700 -0.046 0.000 2.703 74 N HA 0.158 4.890 4.740 -0.012 0.000 0.283 74 N C 0.200 175.739 175.510 0.048 0.000 1.851 74 N CA -0.010 53.043 53.050 0.004 0.000 0.826 74 N CB 0.039 38.525 38.487 -0.002 0.000 1.239 74 N HN 0.506 nan 8.380 nan 0.000 0.495 75 L N -0.633 120.625 121.223 0.058 0.000 2.275 75 L HA -0.019 4.314 4.340 -0.012 0.000 0.215 75 L C 1.323 178.331 176.870 0.230 0.000 1.119 75 L CA 0.766 55.675 54.840 0.115 0.000 0.790 75 L CB -0.086 41.978 42.059 0.008 0.000 0.919 75 L HN 0.443 nan 8.230 nan 0.000 0.443 76 c N -0.660 118.104 118.600 0.273 0.000 2.697 76 c HA 0.071 4.633 4.570 -0.012 0.000 0.267 76 c C 1.348 175.502 174.090 0.108 0.000 1.278 76 c CA -0.456 55.993 56.329 0.200 0.000 1.708 76 c CB -1.840 40.794 42.510 0.206 0.000 1.860 76 c HN 0.658 nan 8.230 nan 0.000 0.589 77 N N 1.412 120.164 118.700 0.087 0.000 2.696 77 N HA -0.198 4.535 4.740 -0.012 0.000 0.256 77 N C -0.656 174.872 175.510 0.030 0.000 1.031 77 N CA 0.644 53.722 53.050 0.047 0.000 0.730 77 N CB -0.812 37.699 38.487 0.040 0.000 0.894 77 N HN 0.776 nan 8.380 nan 0.000 0.544 78 I N -3.271 117.315 120.570 0.025 0.000 2.827 78 I HA 0.630 4.793 4.170 -0.012 0.000 0.298 78 I C -2.831 173.270 176.117 -0.026 0.000 1.235 78 I CA -2.250 59.051 61.300 0.002 0.000 1.021 78 I CB 2.376 40.380 38.000 0.007 0.000 1.259 78 I HN -0.213 nan 8.210 nan 0.000 0.427 79 P HA 0.167 nan 4.420 nan 0.000 0.275 79 P C 0.473 177.683 177.300 -0.150 0.000 1.227 79 P CA -0.216 62.832 63.100 -0.087 0.000 0.781 79 P CB 1.241 32.900 31.700 -0.068 0.000 0.906 80 c N 1.539 119.966 118.600 -0.287 0.000 2.411 80 c HA -0.135 4.427 4.570 -0.012 0.000 0.279 80 c C 2.951 176.769 174.090 -0.454 0.000 1.288 80 c CA 1.772 57.760 56.329 -0.569 0.000 1.764 80 c CB -1.873 39.833 42.510 -1.341 0.000 1.974 80 c HN 0.721 nan 8.230 nan 0.000 0.498 81 S N 2.051 117.587 115.700 -0.274 0.000 2.419 81 S HA -0.160 4.302 4.470 -0.012 0.000 0.235 81 S C 1.917 176.494 174.600 -0.038 0.000 1.019 81 S CA 1.436 59.581 58.200 -0.092 0.000 0.982 81 S CB -0.535 62.640 63.200 -0.040 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.722 124.511 122.820 -0.053 0.000 2.019 82 A HA 0.179 4.492 4.320 -0.012 0.000 0.219 82 A C 2.128 179.710 177.584 -0.004 0.000 1.164 82 A CA 1.176 53.201 52.037 -0.021 0.000 0.644 82 A CB -0.767 18.218 19.000 -0.024 0.000 0.805 82 A HN 0.601 nan 8.150 nan 0.000 0.449 83 L N -0.835 120.387 121.223 -0.002 0.000 2.610 83 L HA 0.069 4.402 4.340 -0.012 0.000 0.232 83 L C 1.292 178.215 176.870 0.089 0.000 1.149 83 L CA 0.198 55.065 54.840 0.045 0.000 0.872 83 L CB -0.156 41.952 42.059 0.082 0.000 0.992 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.817 119.458 121.223 0.086 0.000 2.693 84 L HA 0.169 4.502 4.340 -0.012 0.000 0.235 84 L C 1.244 178.163 176.870 0.083 0.000 1.127 84 L CA -0.173 54.732 54.840 0.109 0.000 0.914 84 L CB 0.329 42.467 42.059 0.131 0.000 1.193 84 L HN 0.065 nan 8.230 nan 0.000 0.502 85 S N -0.001 115.735 115.700 0.061 0.000 2.579 85 S HA 0.004 4.467 4.470 -0.012 0.000 0.275 85 S C 1.545 176.192 174.600 0.078 0.000 1.345 85 S CA 0.119 58.351 58.200 0.053 0.000 1.031 85 S CB 1.086 64.306 63.200 0.032 0.000 0.892 85 S HN 0.386 nan 8.310 nan 0.000 0.529 86 S N 1.711 117.451 115.700 0.066 0.000 2.474 86 S HA -0.055 4.408 4.470 -0.012 0.000 0.235 86 S C 0.444 175.121 174.600 0.129 0.000 0.997 86 S CA 0.453 58.701 58.200 0.080 0.000 0.949 86 S CB -0.329 62.873 63.200 0.004 0.000 0.766 86 S HN 0.792 nan 8.310 nan 0.000 0.517 87 D N 1.935 122.384 120.400 0.081 0.000 2.347 87 D HA 0.194 4.826 4.640 -0.012 0.000 0.235 87 D C 1.026 177.324 176.300 -0.003 0.000 1.149 87 D CA -0.694 53.343 54.000 0.063 0.000 0.850 87 D CB 0.757 41.582 40.800 0.042 0.000 1.061 87 D HN 0.430 nan 8.370 nan 0.000 0.487 88 I N 0.996 121.515 120.570 -0.086 0.000 3.564 88 I HA -0.040 4.123 4.170 -0.012 0.000 0.294 88 I C 1.214 177.099 176.117 -0.386 0.000 1.289 88 I CA -0.080 61.077 61.300 -0.239 0.000 1.325 88 I CB -0.204 37.584 38.000 -0.354 0.000 1.039 88 I HN 0.093 nan 8.210 nan 0.000 0.474 89 T N 2.121 116.440 114.554 -0.391 0.000 2.624 89 T HA -0.279 4.064 4.350 -0.012 0.000 0.268 89 T C 2.139 176.740 174.700 -0.166 0.000 1.041 89 T CA 2.322 64.249 62.100 -0.288 0.000 1.159 89 T CB -0.377 68.494 68.868 0.004 0.000 0.863 89 T HN 0.662 nan 8.240 nan 0.000 0.434 90 A N 1.000 123.758 122.820 -0.102 0.000 1.902 90 A HA -0.090 4.222 4.320 -0.012 0.000 0.217 90 A C 2.651 180.189 177.584 -0.077 0.000 1.181 90 A CA 2.024 54.023 52.037 -0.064 0.000 0.623 90 A CB -0.894 18.087 19.000 -0.032 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.534 115.108 115.700 -0.096 0.000 2.356 91 S HA -0.129 4.334 4.470 -0.012 0.000 0.223 91 S C 1.935 176.444 174.600 -0.152 0.000 1.032 91 S CA 1.455 59.602 58.200 -0.087 0.000 1.005 91 S CB -0.449 62.703 63.200 -0.081 0.000 0.867 91 S HN 0.349 nan 8.310 nan 0.000 0.449 92 V N 2.638 122.401 119.914 -0.251 0.000 2.295 92 V HA -0.233 3.880 4.120 -0.012 0.000 0.246 92 V C 1.881 177.801 176.094 -0.291 0.000 1.049 92 V CA 1.853 63.951 62.300 -0.335 0.000 1.024 92 V CB -0.989 30.597 31.823 -0.395 0.000 0.648 92 V HN 0.513 nan 8.190 nan 0.000 0.447 93 N N -0.893 117.686 118.700 -0.201 0.000 2.120 93 N HA -0.230 4.502 4.740 -0.012 0.000 0.188 93 N C 1.913 177.349 175.510 -0.124 0.000 1.024 93 N CA 1.562 54.518 53.050 -0.156 0.000 0.852 93 N CB -0.307 38.130 38.487 -0.085 0.000 1.003 93 N HN 0.517 nan 8.380 nan 0.000 0.424 94 c N 0.888 119.433 118.600 -0.091 0.000 2.446 94 c HA 0.115 4.677 4.570 -0.012 0.000 0.277 94 c C 2.899 176.910 174.090 -0.132 0.000 1.275 94 c CA 0.793 57.082 56.329 -0.066 0.000 1.727 94 c CB -1.161 41.342 42.510 -0.011 0.000 2.010 94 c HN 0.473 nan 8.230 nan 0.000 0.486 95 A N 0.375 123.140 122.820 -0.092 0.000 1.940 95 A HA -0.208 4.105 4.320 -0.012 0.000 0.219 95 A C 2.190 179.778 177.584 0.007 0.000 1.176 95 A CA 1.885 53.951 52.037 0.049 0.000 0.631 95 A CB -0.582 18.427 19.000 0.014 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.219 120.066 120.400 -0.192 0.000 2.097 96 K HA -0.132 4.181 4.320 -0.012 0.000 0.206 96 K C 2.039 178.676 176.600 0.062 0.000 1.049 96 K CA 1.542 57.720 56.287 -0.181 0.000 0.933 96 K CB -0.146 32.044 32.500 -0.517 0.000 0.717 96 K HN 0.449 nan 8.250 nan 0.000 0.442 97 K N 0.708 121.090 120.400 -0.030 0.000 2.057 97 K HA -0.072 4.241 4.320 -0.012 0.000 0.206 97 K C 2.148 178.676 176.600 -0.118 0.000 1.050 97 K CA 1.170 57.457 56.287 0.000 0.000 0.935 97 K CB -0.150 32.377 32.500 0.044 0.000 0.715 97 K HN 0.105 nan 8.250 nan 0.000 0.439 98 I N 0.597 120.906 120.570 -0.436 0.000 2.179 98 I HA -0.248 3.914 4.170 -0.012 0.000 0.242 98 I C 2.354 178.323 176.117 -0.247 0.000 1.088 98 I CA 0.972 61.827 61.300 -0.742 0.000 1.357 98 I CB -0.266 37.065 38.000 -1.116 0.000 1.051 98 I HN -0.032 nan 8.210 nan 0.000 0.409 99 V N -0.196 119.741 119.914 0.038 0.000 2.970 99 V HA -0.142 3.971 4.120 -0.012 0.000 0.260 99 V C 2.015 178.195 176.094 0.142 0.000 1.100 99 V CA 1.763 64.162 62.300 0.165 0.000 1.122 99 V CB -0.055 32.032 31.823 0.441 0.000 0.721 99 V HN 0.353 nan 8.190 nan 0.000 0.483 100 S N 0.625 116.408 115.700 0.139 0.000 2.575 100 S HA -0.015 4.448 4.470 -0.012 0.000 0.215 100 S C 1.285 175.929 174.600 0.074 0.000 0.966 100 S CA 0.603 58.872 58.200 0.116 0.000 0.911 100 S CB -0.103 63.186 63.200 0.148 0.000 0.780 100 S HN 0.948 nan 8.310 nan 0.000 0.514 101 D N 0.358 120.792 120.400 0.055 0.000 2.340 101 D HA 0.231 4.864 4.640 -0.012 0.000 0.220 101 D C 1.283 177.597 176.300 0.024 0.000 1.039 101 D CA 0.789 54.825 54.000 0.061 0.000 0.866 101 D CB -0.136 40.740 40.800 0.126 0.000 0.913 101 D HN 0.351 nan 8.370 nan 0.000 0.523 102 G N 0.390 109.203 108.800 0.022 0.000 2.699 102 G HA2 -0.243 3.709 3.960 -0.012 0.000 0.198 102 G HA3 -0.243 3.709 3.960 -0.012 0.000 0.198 102 G C 0.900 175.811 174.900 0.019 0.000 1.033 102 G CA -0.089 45.019 45.100 0.014 0.000 0.728 102 G HN 0.382 nan 8.290 nan 0.000 0.484 103 N N 1.290 119.993 118.700 0.005 0.000 2.230 103 N HA 0.421 5.154 4.740 -0.012 0.000 0.202 103 N C 1.416 176.939 175.510 0.021 0.000 1.119 103 N CA 0.621 53.679 53.050 0.014 0.000 0.851 103 N CB 1.001 39.483 38.487 -0.008 0.000 0.990 103 N HN 1.099 nan 8.380 nan 0.000 0.497 104 G N 1.954 110.766 108.800 0.021 0.000 2.566 104 G HA2 -0.374 3.579 3.960 -0.012 0.000 0.280 104 G HA3 -0.374 3.579 3.960 -0.012 0.000 0.280 104 G C 0.597 175.350 174.900 -0.245 0.000 1.225 104 G CA 0.129 45.230 45.100 0.002 0.000 0.966 104 G HN 0.167 nan 8.290 nan 0.000 0.560 105 M N 1.575 120.753 119.600 -0.702 0.000 2.618 105 M HA 0.053 4.526 4.480 -0.012 0.000 0.240 105 M C 1.962 178.102 176.300 -0.266 0.000 1.123 105 M CA 0.341 55.109 55.300 -0.888 0.000 1.060 105 M CB -0.325 30.817 32.600 -2.431 0.000 1.535 105 M HN 0.470 nan 8.290 nan 0.000 0.507 106 N N 1.155 119.847 118.700 -0.013 0.000 2.519 106 N HA -0.089 4.643 4.740 -0.012 0.000 0.186 106 N C 1.646 177.213 175.510 0.095 0.000 1.062 106 N CA 1.050 54.239 53.050 0.233 0.000 0.910 106 N CB -0.034 38.576 38.487 0.206 0.000 0.958 106 N HN 0.363 nan 8.380 nan 0.000 0.445 107 A N 0.514 123.281 122.820 -0.089 0.000 1.978 107 A HA -0.131 4.181 4.320 -0.012 0.000 0.220 107 A C 0.741 178.128 177.584 -0.328 0.000 1.170 107 A CA 0.698 52.543 52.037 -0.320 0.000 0.636 107 A CB -0.290 18.276 19.000 -0.723 0.000 0.810 107 A HN 0.309 nan 8.150 nan 0.000 0.448 108 W N 0.262 121.558 121.300 -0.005 0.000 2.311 108 W HA 0.383 5.036 4.660 -0.012 0.000 0.317 108 W C 0.702 177.299 176.519 0.131 0.000 1.065 108 W CA -0.882 56.494 57.345 0.052 0.000 1.364 108 W CB 0.901 30.369 29.460 0.013 0.000 1.233 108 W HN -0.005 nan 8.180 nan 0.000 0.409 109 V N 3.849 123.906 119.914 0.239 0.000 2.332 109 V HA -0.349 3.764 4.120 -0.012 0.000 0.248 109 V C 2.321 178.516 176.094 0.169 0.000 1.055 109 V CA 2.737 65.140 62.300 0.172 0.000 1.038 109 V CB -0.932 30.953 31.823 0.103 0.000 0.651 109 V HN 0.688 nan 8.190 nan 0.000 0.450 110 A N -1.179 121.759 122.820 0.197 0.000 1.933 110 A HA -0.284 4.029 4.320 -0.012 0.000 0.218 110 A C 1.936 179.609 177.584 0.149 0.000 1.175 110 A CA 1.915 54.035 52.037 0.138 0.000 0.628 110 A CB -0.871 18.233 19.000 0.172 0.000 0.814 110 A HN 0.759 nan 8.150 nan 0.000 0.444 111 W N 0.620 121.965 121.300 0.076 0.000 2.355 111 W HA -0.200 4.452 4.660 -0.013 0.000 0.309 111 W C 2.409 178.938 176.519 0.017 0.000 1.206 111 W CA 2.122 59.473 57.345 0.010 0.000 1.284 111 W CB -0.241 29.186 29.460 -0.055 0.000 1.145 111 W HN 0.300 nan 8.180 nan 0.000 0.502 112 R N 0.210 120.788 120.500 0.130 0.000 2.091 112 R HA -0.202 4.131 4.340 -0.012 0.000 0.238 112 R C 1.780 177.946 176.300 -0.224 0.000 1.136 112 R CA 2.053 58.090 56.100 -0.106 0.000 0.959 112 R CB -0.587 29.789 30.300 0.125 0.000 0.856 112 R HN 0.164 nan 8.270 nan 0.000 0.437 113 N N -0.239 118.383 118.700 -0.129 0.000 2.424 113 N HA -0.016 4.717 4.740 -0.012 0.000 0.178 113 N C 0.895 176.287 175.510 -0.198 0.000 1.060 113 N CA 0.847 53.815 53.050 -0.138 0.000 0.901 113 N CB 0.334 38.767 38.487 -0.090 0.000 0.979 113 N HN 0.306 nan 8.380 nan 0.000 0.451 114 R N -1.801 118.556 120.500 -0.238 0.000 2.568 114 R HA 0.325 4.658 4.340 -0.012 0.000 0.254 114 R C 0.883 177.100 176.300 -0.138 0.000 0.925 114 R CA 0.054 55.996 56.100 -0.265 0.000 1.025 114 R CB 0.543 30.523 30.300 -0.532 0.000 1.428 114 R HN 0.112 nan 8.270 nan 0.000 0.573 115 c N 0.480 118.913 118.600 -0.278 0.000 2.426 115 c HA 0.200 4.763 4.570 -0.012 0.000 0.436 115 c C 0.952 174.738 174.090 -0.507 0.000 1.380 115 c CA -0.464 55.695 56.329 -0.284 0.000 2.446 115 c CB 0.152 42.473 42.510 -0.314 0.000 2.794 115 c HN 0.251 nan 8.230 nan 0.000 0.559 116 K N 1.337 121.100 120.400 -1.062 0.000 2.504 116 K HA 0.254 4.567 4.320 -0.012 0.000 0.278 116 K C 1.175 177.555 176.600 -0.367 0.000 1.025 116 K CA 1.334 57.048 56.287 -0.955 0.000 1.093 116 K CB -0.233 31.570 32.500 -1.163 0.000 0.873 116 K HN 0.703 nan 8.250 nan 0.000 0.483 117 G N 2.489 111.183 108.800 -0.176 0.000 2.184 117 G HA2 -0.315 3.637 3.960 -0.012 0.000 0.264 117 G HA3 -0.315 3.637 3.960 -0.012 0.000 0.264 117 G C 0.223 175.102 174.900 -0.035 0.000 0.975 117 G CA 0.774 45.829 45.100 -0.074 0.000 0.642 117 G HN 0.860 nan 8.290 nan 0.000 0.536 118 T N -2.211 112.327 114.554 -0.025 0.000 2.897 118 T HA 0.526 4.869 4.350 -0.012 0.000 0.278 118 T C 0.028 174.775 174.700 0.079 0.000 0.981 118 T CA 0.266 62.386 62.100 0.033 0.000 0.973 118 T CB 1.877 70.789 68.868 0.074 0.000 1.092 118 T HN 0.122 nan 8.240 nan 0.000 0.543 119 D N 1.040 121.491 120.400 0.084 0.000 2.498 119 D HA 0.132 4.765 4.640 -0.012 0.000 0.229 119 D C 1.523 177.916 176.300 0.154 0.000 1.188 119 D CA -0.371 53.681 54.000 0.086 0.000 1.028 119 D CB -0.382 40.441 40.800 0.038 0.000 1.087 119 D HN 0.507 nan 8.370 nan 0.000 0.510 120 V N 1.250 121.296 119.914 0.220 0.000 2.809 120 V HA -0.136 3.977 4.120 -0.012 0.000 0.256 120 V C 2.045 178.353 176.094 0.356 0.000 1.080 120 V CA 0.845 63.379 62.300 0.390 0.000 1.102 120 V CB -0.441 31.569 31.823 0.312 0.000 0.705 120 V HN 0.419 nan 8.190 nan 0.000 0.475 121 Q N 1.301 121.219 119.800 0.198 0.000 2.234 121 Q HA -0.178 4.155 4.340 -0.012 0.000 0.206 121 Q C 2.209 178.271 176.000 0.104 0.000 0.980 121 Q CA 2.004 57.895 55.803 0.146 0.000 0.869 121 Q CB -0.369 28.424 28.738 0.091 0.000 0.912 121 Q HN 0.754 nan 8.270 nan 0.000 0.436 122 A N -0.434 122.406 122.820 0.033 0.000 2.024 122 A HA -0.187 4.126 4.320 -0.012 0.000 0.220 122 A C 1.596 179.077 177.584 -0.172 0.000 1.164 122 A CA 1.243 53.206 52.037 -0.124 0.000 0.643 122 A CB -1.148 17.697 19.000 -0.259 0.000 0.806 122 A HN 0.563 nan 8.150 nan 0.000 0.451 123 W N -0.066 121.268 121.300 0.057 0.000 2.595 123 W HA 0.072 4.723 4.660 -0.014 0.000 0.257 123 W C 1.711 178.261 176.519 0.051 0.000 1.267 123 W CA 0.927 58.311 57.345 0.064 0.000 1.300 123 W CB -0.143 29.364 29.460 0.078 0.000 1.120 123 W HN 0.527 nan 8.180 nan 0.000 0.618 124 I N -0.740 119.957 120.570 0.212 0.000 4.154 124 I HA 0.290 4.453 4.170 -0.012 0.000 0.334 124 I C 1.050 177.211 176.117 0.074 0.000 1.371 124 I CA -0.605 60.776 61.300 0.135 0.000 1.110 124 I CB -0.450 37.628 38.000 0.130 0.000 1.085 124 I HN -0.253 nan 8.210 nan 0.000 0.398 125 R N 2.012 122.540 120.500 0.047 0.000 2.502 125 R HA 0.321 4.654 4.340 -0.012 0.000 0.292 125 R C 0.877 177.185 176.300 0.013 0.000 0.998 125 R CA 0.795 56.906 56.100 0.018 0.000 1.056 125 R CB 0.023 30.315 30.300 -0.013 0.000 0.939 125 R HN 0.439 nan 8.270 nan 0.000 0.411 126 G N 1.955 110.763 108.800 0.014 0.000 2.176 126 G HA2 -0.305 3.647 3.960 -0.012 0.000 0.253 126 G HA3 -0.305 3.647 3.960 -0.012 0.000 0.253 126 G C 0.020 174.929 174.900 0.016 0.000 0.979 126 G CA 0.080 45.186 45.100 0.011 0.000 0.641 126 G HN 0.737 nan 8.290 nan 0.000 0.530 127 c N 1.098 119.712 118.600 0.023 0.000 2.435 127 c HA 0.625 5.187 4.570 -0.012 0.000 0.375 127 c C 1.130 175.231 174.090 0.019 0.000 1.281 127 c CA -0.748 55.595 56.329 0.023 0.000 1.963 127 c CB 0.634 43.163 42.510 0.030 0.000 2.490 127 c HN 0.550 nan 8.230 nan 0.000 0.557 128 R N 3.287 123.796 120.500 0.015 0.000 2.248 128 R HA 0.442 4.774 4.340 -0.012 0.000 0.337 128 R C -0.408 175.900 176.300 0.012 0.000 1.085 128 R CA -0.203 55.905 56.100 0.012 0.000 0.934 128 R CB 0.037 30.342 30.300 0.009 0.000 1.034 128 R HN 0.736 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 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