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 1bwh_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 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.154 0.000 1.064 2 V N 5.384 125.298 119.914 0.000 0.000 2.333 2 V HA 0.402 4.515 4.120 -0.012 0.000 0.274 2 V C -0.203 175.926 176.094 0.058 0.000 1.028 2 V CA -0.503 61.859 62.300 0.104 0.000 0.851 2 V CB 0.280 32.158 31.823 0.092 0.000 1.000 2 V HN 0.547 nan 8.190 nan 0.000 0.456 3 F N 2.631 122.606 119.950 0.041 0.000 2.406 3 F HA 0.573 5.102 4.527 0.003 0.000 0.327 3 F C 1.264 176.993 175.800 -0.119 0.000 1.153 3 F CA 0.500 58.462 58.000 -0.064 0.000 1.218 3 F CB 0.835 39.742 39.000 -0.154 0.000 1.215 3 F HN 0.532 nan 8.300 nan 0.000 0.570 4 G N 1.341 110.167 108.800 0.043 0.000 2.451 4 G HA2 0.261 4.214 3.960 -0.012 0.000 0.303 4 G HA3 0.261 4.214 3.960 -0.012 0.000 0.303 4 G C 0.671 175.434 174.900 -0.228 0.000 1.166 4 G CA -0.614 44.467 45.100 -0.033 0.000 0.884 4 G HN 0.755 nan 8.290 nan 0.000 0.514 5 R N 0.014 120.374 120.500 -0.234 0.000 2.094 5 R HA -0.145 4.187 4.340 -0.012 0.000 0.239 5 R C 2.319 178.516 176.300 -0.171 0.000 1.137 5 R CA 2.298 58.212 56.100 -0.311 0.000 0.943 5 R CB -0.633 29.703 30.300 0.061 0.000 0.850 5 R HN 0.544 nan 8.270 nan 0.000 0.433 6 c N 0.419 118.987 118.600 -0.054 0.000 2.450 6 c HA -0.011 4.552 4.570 -0.012 0.000 0.279 6 c C 2.522 176.602 174.090 -0.016 0.000 1.335 6 c CA 0.624 56.943 56.329 -0.018 0.000 1.749 6 c CB -0.749 41.765 42.510 0.006 0.000 1.963 6 c HN 0.651 nan 8.230 nan 0.000 0.501 7 E N 0.684 120.885 120.200 0.002 0.000 2.077 7 E HA -0.235 4.107 4.350 -0.012 0.000 0.193 7 E C 2.048 178.714 176.600 0.110 0.000 0.989 7 E CA 1.090 57.539 56.400 0.082 0.000 0.800 7 E CB -0.158 29.616 29.700 0.122 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.452 8 L N 0.816 122.029 121.223 -0.016 0.000 2.056 8 L HA -0.041 4.292 4.340 -0.012 0.000 0.207 8 L C 2.280 179.022 176.870 -0.214 0.000 1.078 8 L CA 2.058 56.718 54.840 -0.300 0.000 0.749 8 L CB -0.728 40.996 42.059 -0.558 0.000 0.901 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.238 122.501 122.820 -0.134 0.000 1.892 9 A HA -0.214 4.099 4.320 -0.012 0.000 0.218 9 A C 2.469 180.029 177.584 -0.039 0.000 1.188 9 A CA 2.255 54.256 52.037 -0.059 0.000 0.631 9 A CB -1.327 17.669 19.000 -0.006 0.000 0.822 9 A HN 0.585 nan 8.150 nan 0.000 0.447 10 A N -0.399 122.409 122.820 -0.020 0.000 1.902 10 A HA 0.159 4.472 4.320 -0.012 0.000 0.217 10 A C 2.516 180.099 177.584 -0.003 0.000 1.181 10 A CA 2.200 54.235 52.037 -0.004 0.000 0.623 10 A CB -1.025 17.983 19.000 0.013 0.000 0.818 10 A HN 1.124 nan 8.150 nan 0.000 0.443 11 A N -0.659 122.164 122.820 0.004 0.000 1.902 11 A HA -0.096 4.217 4.320 -0.012 0.000 0.217 11 A C 2.260 179.874 177.584 0.051 0.000 1.181 11 A CA 1.786 53.853 52.037 0.050 0.000 0.623 11 A CB -0.505 18.511 19.000 0.026 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -1.028 118.520 119.600 -0.087 0.000 2.175 12 M HA -0.108 4.365 4.480 -0.012 0.000 0.264 12 M C 2.260 178.501 176.300 -0.099 0.000 1.063 12 M CA 1.822 57.036 55.300 -0.143 0.000 1.119 12 M CB -0.254 32.219 32.600 -0.212 0.000 1.377 12 M HN 0.470 nan 8.290 nan 0.000 0.415 13 K N 0.696 121.060 120.400 -0.060 0.000 2.002 13 K HA -0.208 4.105 4.320 -0.012 0.000 0.209 13 K C 2.127 178.693 176.600 -0.056 0.000 1.048 13 K CA 1.546 57.806 56.287 -0.044 0.000 0.930 13 K CB -0.139 32.350 32.500 -0.018 0.000 0.714 13 K HN 0.135 nan 8.250 nan 0.000 0.438 14 R N -0.320 120.141 120.500 -0.065 0.000 2.159 14 R HA -0.150 4.182 4.340 -0.012 0.000 0.237 14 R C 1.059 177.220 176.300 -0.232 0.000 1.131 14 R CA 1.771 57.788 56.100 -0.138 0.000 0.982 14 R CB -0.151 30.052 30.300 -0.162 0.000 0.868 14 R HN 0.397 nan 8.270 nan 0.000 0.453 15 H N -1.573 117.420 119.070 -0.128 0.000 2.536 15 H HA 0.210 4.757 4.556 -0.014 0.000 0.276 15 H C 0.817 176.027 175.328 -0.196 0.000 1.019 15 H CA 0.675 56.626 56.048 -0.162 0.000 1.159 15 H CB 0.850 30.491 29.762 -0.201 0.000 1.373 15 H HN 0.522 nan 8.280 nan 0.000 0.584 16 G N 0.419 109.168 108.800 -0.085 0.000 2.136 16 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.242 16 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.242 16 G C 0.945 175.768 174.900 -0.128 0.000 0.989 16 G CA 0.423 45.476 45.100 -0.078 0.000 0.682 16 G HN 0.446 nan 8.290 nan 0.000 0.522 17 L N -0.087 120.985 121.223 -0.253 0.000 2.341 17 L HA 0.139 4.472 4.340 -0.012 0.000 0.214 17 L C 1.322 178.113 176.870 -0.131 0.000 1.115 17 L CA 0.425 54.990 54.840 -0.458 0.000 0.820 17 L CB -0.070 41.430 42.059 -0.932 0.000 0.944 17 L HN 0.255 nan 8.230 nan 0.000 0.452 18 D N 1.269 121.668 120.400 -0.003 0.000 2.412 18 D HA -0.074 4.558 4.640 -0.012 0.000 0.257 18 D C 0.547 176.948 176.300 0.168 0.000 1.217 18 D CA 0.515 54.586 54.000 0.118 0.000 0.897 18 D CB 0.142 40.987 40.800 0.074 0.000 1.132 18 D HN 0.058 nan 8.370 nan 0.000 0.493 19 N N 2.369 121.220 118.700 0.252 0.000 2.800 19 N HA -0.302 4.431 4.740 -0.012 0.000 0.250 19 N C -0.756 174.891 175.510 0.229 0.000 1.078 19 N CA 0.333 53.509 53.050 0.210 0.000 0.804 19 N CB -1.803 36.749 38.487 0.109 0.000 1.135 19 N HN 0.548 nan 8.380 nan 0.000 0.565 20 Y N 2.448 122.881 120.300 0.222 0.000 2.569 20 Y HA 0.063 4.606 4.550 -0.011 0.000 0.332 20 Y C 1.266 177.355 175.900 0.314 0.000 1.120 20 Y CA 0.446 58.660 58.100 0.189 0.000 1.416 20 Y CB 0.423 38.932 38.460 0.082 0.000 1.210 20 Y HN 0.043 nan 8.280 nan 0.000 0.528 21 R N 3.871 124.218 120.500 -0.255 0.000 3.758 21 R HA -0.206 4.126 4.340 -0.012 0.000 0.299 21 R C 0.987 177.270 176.300 -0.028 0.000 1.182 21 R CA 0.989 57.033 56.100 -0.094 0.000 0.809 21 R CB -2.210 28.151 30.300 0.103 0.000 1.249 21 R HN 1.460 nan 8.270 nan 0.000 0.497 22 G N -1.547 107.227 108.800 -0.043 0.000 2.176 22 G HA2 -0.370 3.583 3.960 -0.012 0.000 0.253 22 G HA3 -0.370 3.583 3.960 -0.012 0.000 0.253 22 G C -0.230 174.540 174.900 -0.218 0.000 0.979 22 G CA 0.426 45.435 45.100 -0.151 0.000 0.641 22 G HN 0.362 nan 8.290 nan 0.000 0.530 23 Y N 2.507 122.869 120.300 0.104 0.000 2.404 23 Y HA 0.522 5.065 4.550 -0.012 0.000 0.344 23 Y C 1.289 177.303 175.900 0.190 0.000 0.970 23 Y CA -0.258 57.876 58.100 0.057 0.000 1.180 23 Y CB 1.029 39.374 38.460 -0.192 0.000 1.138 23 Y HN 0.371 nan 8.280 nan 0.000 0.510 24 S N 2.205 118.045 115.700 0.235 0.000 2.572 24 S HA -0.052 4.411 4.470 -0.012 0.000 0.267 24 S C 1.198 175.988 174.600 0.318 0.000 1.361 24 S CA -0.718 57.622 58.200 0.233 0.000 1.009 24 S CB 0.708 64.006 63.200 0.162 0.000 0.888 24 S HN 0.741 nan 8.310 nan 0.000 0.553 25 L N 2.643 124.034 121.223 0.280 0.000 2.043 25 L HA 0.032 4.365 4.340 -0.012 0.000 0.212 25 L C 2.511 179.542 176.870 0.267 0.000 1.075 25 L CA 2.442 57.455 54.840 0.288 0.000 0.752 25 L CB -1.640 40.518 42.059 0.166 0.000 0.891 25 L HN 1.023 nan 8.230 nan 0.000 0.432 26 G N -0.913 108.028 108.800 0.235 0.000 2.475 26 G HA2 -0.332 3.620 3.960 -0.012 0.000 0.220 26 G HA3 -0.332 3.620 3.960 -0.012 0.000 0.220 26 G C 1.504 176.541 174.900 0.228 0.000 1.125 26 G CA 0.935 46.197 45.100 0.270 0.000 0.755 26 G HN 0.494 nan 8.290 nan 0.000 0.565 27 N N 0.133 118.938 118.700 0.175 0.000 2.142 27 N HA -0.106 4.627 4.740 -0.012 0.000 0.186 27 N C 2.009 177.419 175.510 -0.166 0.000 1.023 27 N CA 1.235 54.334 53.050 0.082 0.000 0.852 27 N CB -0.297 38.178 38.487 -0.020 0.000 0.998 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.236 122.474 121.300 -0.103 0.000 2.388 28 W HA -0.031 4.622 4.660 -0.012 0.000 0.294 28 W C 2.335 178.714 176.519 -0.233 0.000 1.212 28 W CA 0.102 57.294 57.345 -0.255 0.000 1.271 28 W CB -0.679 28.638 29.460 -0.238 0.000 1.126 28 W HN -0.189 nan 8.180 nan 0.000 0.535 29 V N -0.570 119.380 119.914 0.060 0.000 2.427 29 V HA -0.310 3.803 4.120 -0.012 0.000 0.248 29 V C 2.155 178.077 176.094 -0.286 0.000 1.051 29 V CA 1.674 63.962 62.300 -0.020 0.000 1.048 29 V CB -1.090 30.778 31.823 0.075 0.000 0.666 29 V HN 0.417 nan 8.190 nan 0.000 0.456 30 c N 0.414 118.702 118.600 -0.520 0.000 2.429 30 c HA -0.082 4.481 4.570 -0.012 0.000 0.277 30 c C 3.091 176.866 174.090 -0.526 0.000 1.262 30 c CA 0.872 56.589 56.329 -1.021 0.000 1.733 30 c CB -1.160 40.995 42.510 -0.591 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.480 123.164 122.820 -0.226 0.000 1.877 31 A HA 0.067 4.380 4.320 -0.012 0.000 0.216 31 A C 2.497 179.944 177.584 -0.227 0.000 1.186 31 A CA 2.363 54.302 52.037 -0.163 0.000 0.620 31 A CB -1.266 17.509 19.000 -0.374 0.000 0.822 31 A HN 0.852 nan 8.150 nan 0.000 0.443 32 A N -0.098 122.587 122.820 -0.225 0.000 1.902 32 A HA -0.182 4.130 4.320 -0.012 0.000 0.217 32 A C 2.067 179.471 177.584 -0.300 0.000 1.181 32 A CA 2.493 54.448 52.037 -0.136 0.000 0.623 32 A CB -0.456 18.562 19.000 0.030 0.000 0.818 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 K N -0.565 119.453 120.400 -0.638 0.000 2.009 33 K HA -0.133 4.180 4.320 -0.012 0.000 0.210 33 K C 1.295 177.361 176.600 -0.890 0.000 1.049 33 K CA 2.015 57.495 56.287 -1.346 0.000 0.929 33 K CB -0.646 30.801 32.500 -1.755 0.000 0.714 33 K HN 0.364 nan 8.250 nan 0.000 0.440 34 F N 1.082 120.802 119.950 -0.383 0.000 2.615 34 F HA 0.133 4.654 4.527 -0.010 0.000 0.297 34 F C 2.052 177.775 175.800 -0.129 0.000 1.124 34 F CA 0.535 58.406 58.000 -0.215 0.000 1.451 34 F CB -0.056 38.850 39.000 -0.157 0.000 1.103 34 F HN 0.098 nan 8.300 nan 0.000 0.569 35 E N -0.335 119.871 120.200 0.010 0.000 2.086 35 E HA -0.039 4.304 4.350 -0.012 0.000 0.190 35 E C 1.861 178.470 176.600 0.016 0.000 0.975 35 E CA 1.530 57.960 56.400 0.050 0.000 0.813 35 E CB -0.178 29.562 29.700 0.066 0.000 0.768 35 E HN 0.395 nan 8.360 nan 0.000 0.457 36 S N -0.752 114.921 115.700 -0.047 0.000 2.817 36 S HA 0.103 4.565 4.470 -0.012 0.000 0.262 36 S C 0.413 174.970 174.600 -0.071 0.000 1.051 36 S CA 0.155 58.340 58.200 -0.025 0.000 1.185 36 S CB 0.205 63.419 63.200 0.022 0.000 1.152 36 S HN 0.084 nan 8.310 nan 0.000 0.653 37 N N 1.149 119.713 118.700 -0.226 0.000 2.754 37 N HA -0.221 4.512 4.740 -0.012 0.000 0.248 37 N C -0.414 174.976 175.510 -0.200 0.000 1.093 37 N CA 0.900 53.745 53.050 -0.342 0.000 0.699 37 N CB -2.370 36.032 38.487 -0.141 0.000 1.016 37 N HN 0.563 nan 8.380 nan 0.000 0.552 38 F N -3.882 116.047 119.950 -0.035 0.000 2.953 38 F HA -0.266 4.253 4.527 -0.013 0.000 0.292 38 F C 0.747 176.609 175.800 0.102 0.000 0.747 38 F CA 0.764 58.776 58.000 0.018 0.000 1.222 38 F CB -2.124 36.910 39.000 0.056 0.000 1.457 38 F HN 0.441 nan 8.300 nan 0.000 0.383 39 N N 0.831 119.656 118.700 0.208 0.000 2.437 39 N HA 0.311 5.044 4.740 -0.012 0.000 0.259 39 N C 1.160 176.761 175.510 0.151 0.000 0.983 39 N CA 0.560 53.711 53.050 0.169 0.000 0.937 39 N CB 1.220 39.768 38.487 0.102 0.000 1.122 39 N HN 0.192 nan 8.380 nan 0.000 0.499 40 T N 0.743 115.407 114.554 0.182 0.000 2.929 40 T HA -0.132 4.210 4.350 -0.012 0.000 0.271 40 T C 0.977 175.748 174.700 0.119 0.000 1.085 40 T CA 1.207 63.399 62.100 0.153 0.000 1.125 40 T CB -0.083 68.894 68.868 0.182 0.000 0.874 40 T HN 0.582 nan 8.240 nan 0.000 0.494 41 Q N 0.811 120.672 119.800 0.103 0.000 2.360 41 Q HA 0.459 4.792 4.340 -0.012 0.000 0.202 41 Q C 0.749 176.794 176.000 0.076 0.000 0.915 41 Q CA -0.230 55.627 55.803 0.090 0.000 0.943 41 Q CB 0.167 28.948 28.738 0.071 0.000 1.064 41 Q HN 0.686 nan 8.270 nan 0.000 0.511 42 A N 1.825 124.686 122.820 0.069 0.000 2.488 42 A HA 0.290 4.603 4.320 -0.012 0.000 0.249 42 A C 0.379 177.965 177.584 0.003 0.000 1.083 42 A CA 0.237 52.295 52.037 0.036 0.000 0.768 42 A CB 0.127 19.149 19.000 0.036 0.000 1.017 42 A HN 0.221 nan 8.150 nan 0.000 0.496 43 T N 0.304 114.825 114.554 -0.054 0.000 2.909 43 T HA 0.699 5.042 4.350 -0.012 0.000 0.299 43 T C -0.856 173.756 174.700 -0.147 0.000 1.073 43 T CA -0.941 61.046 62.100 -0.189 0.000 0.999 43 T CB 1.425 70.149 68.868 -0.240 0.000 1.098 43 T HN 0.597 nan 8.240 nan 0.000 0.477 44 N N 0.140 118.729 118.700 -0.185 0.000 2.369 44 N HA 0.557 5.290 4.740 -0.012 0.000 0.287 44 N C -1.376 174.068 175.510 -0.110 0.000 1.067 44 N CA -0.816 52.172 53.050 -0.103 0.000 0.888 44 N CB 2.176 40.635 38.487 -0.047 0.000 1.616 44 N HN 0.557 nan 8.380 nan 0.000 0.482 45 R N 1.322 121.779 120.500 -0.072 0.000 2.357 45 R HA 0.405 4.738 4.340 -0.012 0.000 0.296 45 R C -0.844 175.442 176.300 -0.023 0.000 1.052 45 R CA -0.224 55.845 56.100 -0.051 0.000 0.988 45 R CB 0.165 30.444 30.300 -0.035 0.000 1.025 45 R HN 0.612 nan 8.270 nan 0.000 0.469 46 N N -0.140 118.553 118.700 -0.011 0.000 2.472 46 N HA 0.154 4.886 4.740 -0.012 0.000 0.289 46 N C 0.557 176.068 175.510 0.002 0.000 1.156 46 N CA -0.247 52.806 53.050 0.004 0.000 0.940 46 N CB 1.468 39.966 38.487 0.019 0.000 1.200 46 N HN 0.713 nan 8.380 nan 0.000 0.511 47 T N -2.558 112.000 114.554 0.006 0.000 2.803 47 T HA -0.220 4.123 4.350 -0.012 0.000 0.269 47 T C 1.081 175.781 174.700 -0.000 0.000 1.052 47 T CA 1.369 63.470 62.100 0.003 0.000 1.136 47 T CB -0.353 68.518 68.868 0.006 0.000 0.864 47 T HN 0.695 nan 8.240 nan 0.000 0.467 48 D N 1.193 121.593 120.400 0.001 0.000 2.363 48 D HA 0.188 4.820 4.640 -0.012 0.000 0.226 48 D C 1.689 177.979 176.300 -0.017 0.000 1.020 48 D CA 0.709 54.704 54.000 -0.008 0.000 0.892 48 D CB -0.722 40.073 40.800 -0.008 0.000 0.900 48 D HN 0.645 nan 8.370 nan 0.000 0.531 49 G N 0.200 108.994 108.800 -0.010 0.000 2.234 49 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.235 49 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.235 49 G C 0.482 175.380 174.900 -0.004 0.000 0.997 49 G CA 0.417 45.511 45.100 -0.011 0.000 0.623 49 G HN 0.821 nan 8.290 nan 0.000 0.514 50 S N -0.112 115.587 115.700 -0.003 0.000 2.624 50 S HA 0.716 5.179 4.470 -0.012 0.000 0.263 50 S C -0.003 174.615 174.600 0.031 0.000 1.287 50 S CA 0.768 58.981 58.200 0.021 0.000 0.990 50 S CB 1.960 65.167 63.200 0.012 0.000 0.950 50 S HN 0.729 nan 8.310 nan 0.000 0.561 51 T N 1.375 115.971 114.554 0.069 0.000 2.893 51 T HA 0.475 4.817 4.350 -0.012 0.000 0.291 51 T C -1.527 173.133 174.700 -0.066 0.000 1.028 51 T CA -0.707 61.353 62.100 -0.066 0.000 0.995 51 T CB 1.397 70.148 68.868 -0.195 0.000 1.051 51 T HN 0.619 nan 8.240 nan 0.000 0.470 52 D N 1.493 121.787 120.400 -0.177 0.000 2.198 52 D HA 0.436 5.069 4.640 -0.012 0.000 0.245 52 D C -0.927 175.236 176.300 -0.229 0.000 1.079 52 D CA 0.029 54.006 54.000 -0.038 0.000 0.854 52 D CB 0.953 41.768 40.800 0.026 0.000 1.148 52 D HN 0.397 nan 8.370 nan 0.000 0.456 53 Y N 0.279 120.639 120.300 0.099 0.000 2.446 53 Y HA 0.524 5.066 4.550 -0.014 0.000 0.345 53 Y C 1.118 177.069 175.900 0.084 0.000 0.984 53 Y CA -0.515 57.635 58.100 0.083 0.000 1.058 53 Y CB 2.121 40.626 38.460 0.076 0.000 1.220 53 Y HN 0.628 nan 8.280 nan 0.000 0.455 54 G N 1.660 110.589 108.800 0.215 0.000 2.741 54 G HA2 -0.307 3.645 3.960 -0.012 0.000 0.222 54 G HA3 -0.307 3.645 3.960 -0.012 0.000 0.222 54 G C 0.559 175.523 174.900 0.107 0.000 1.364 54 G CA -0.033 45.157 45.100 0.149 0.000 0.866 54 G HN 0.828 nan 8.290 nan 0.000 0.555 55 I N -0.288 120.328 120.570 0.076 0.000 2.236 55 I HA -0.091 4.071 4.170 -0.012 0.000 0.249 55 I C 2.152 178.282 176.117 0.022 0.000 1.102 55 I CA 2.190 63.514 61.300 0.040 0.000 1.365 55 I CB -0.120 37.866 38.000 -0.025 0.000 1.051 55 I HN 0.416 nan 8.210 nan 0.000 0.420 56 L N 0.314 121.569 121.223 0.053 0.000 2.769 56 L HA 0.205 4.538 4.340 -0.012 0.000 0.240 56 L C 0.127 177.181 176.870 0.307 0.000 1.163 56 L CA -0.160 54.732 54.840 0.087 0.000 0.962 56 L CB -0.002 42.082 42.059 0.041 0.000 1.258 56 L HN 0.177 nan 8.230 nan 0.000 0.513 57 Q N 1.138 121.070 119.800 0.220 0.000 2.443 57 Q HA -0.191 4.142 4.340 -0.012 0.000 0.337 57 Q C -0.131 176.027 176.000 0.263 0.000 1.401 57 Q CA 0.976 56.911 55.803 0.221 0.000 0.943 57 Q CB -1.628 27.226 28.738 0.193 0.000 1.177 57 Q HN 0.506 nan 8.270 nan 0.000 0.394 58 I N 1.031 121.762 120.570 0.268 0.000 2.588 58 I HA 0.042 4.204 4.170 -0.012 0.000 0.283 58 I C 1.326 177.638 176.117 0.325 0.000 1.119 58 I CA 0.045 61.483 61.300 0.230 0.000 1.419 58 I CB 0.504 38.612 38.000 0.180 0.000 1.394 58 I HN 0.175 nan 8.210 nan 0.000 0.562 59 N N 3.791 122.719 118.700 0.381 0.000 2.514 59 N HA 0.013 4.745 4.740 -0.012 0.000 0.277 59 N C 0.966 176.713 175.510 0.396 0.000 1.126 59 N CA -0.083 53.204 53.050 0.395 0.000 0.978 59 N CB 1.315 40.029 38.487 0.380 0.000 1.106 59 N HN 0.715 nan 8.380 nan 0.000 0.461 60 S N 3.262 119.137 115.700 0.292 0.000 2.489 60 S HA -0.100 4.363 4.470 -0.012 0.000 0.228 60 S C 1.730 176.334 174.600 0.007 0.000 0.995 60 S CA 0.287 58.594 58.200 0.179 0.000 0.934 60 S CB 0.041 63.380 63.200 0.233 0.000 0.771 60 S HN 0.677 nan 8.310 nan 0.000 0.522 61 R N 0.364 120.822 120.500 -0.069 0.000 2.115 61 R HA 0.050 4.382 4.340 -0.012 0.000 0.230 61 R C 1.080 176.988 176.300 -0.653 0.000 1.111 61 R CA 1.660 57.530 56.100 -0.382 0.000 0.976 61 R CB -0.440 29.578 30.300 -0.469 0.000 0.870 61 R HN 0.653 nan 8.270 nan 0.000 0.445 62 W N -3.234 117.875 121.300 -0.318 0.000 3.097 62 W HA 0.262 4.915 4.660 -0.013 0.000 0.245 62 W C 1.092 177.136 176.519 -0.792 0.000 1.120 62 W CA -0.659 56.260 57.345 -0.710 0.000 1.468 62 W CB -0.133 28.579 29.460 -1.247 0.000 0.851 62 W HN -0.014 nan 8.180 nan 0.000 0.692 63 W N 0.094 121.517 121.300 0.206 0.000 2.808 63 W HA 0.269 4.922 4.660 -0.012 0.000 0.266 63 W C 0.828 177.380 176.519 0.055 0.000 1.247 63 W CA 0.112 57.527 57.345 0.118 0.000 1.440 63 W CB -0.327 29.193 29.460 0.100 0.000 1.040 63 W HN -0.299 nan 8.180 nan 0.000 0.606 64 c N -0.477 118.239 118.600 0.193 0.000 3.171 64 c HA 0.655 5.217 4.570 -0.012 0.000 0.308 64 c C -0.639 173.448 174.090 -0.005 0.000 1.334 64 c CA -1.314 55.057 56.329 0.071 0.000 1.473 64 c CB 1.089 43.612 42.510 0.022 0.000 1.866 64 c HN 0.146 nan 8.230 nan 0.000 0.465 65 N N 1.039 119.713 118.700 -0.044 0.000 2.425 65 N HA 0.449 5.182 4.740 -0.012 0.000 0.268 65 N C -0.081 175.374 175.510 -0.091 0.000 0.991 65 N CA -0.134 52.882 53.050 -0.056 0.000 0.931 65 N CB 1.099 39.560 38.487 -0.042 0.000 1.130 65 N HN 0.876 nan 8.380 nan 0.000 0.493 66 D N 2.014 122.373 120.400 -0.068 0.000 2.469 66 D HA 0.195 4.828 4.640 -0.012 0.000 0.215 66 D C 1.052 177.345 176.300 -0.011 0.000 1.154 66 D CA 0.107 54.071 54.000 -0.061 0.000 0.832 66 D CB -0.444 40.351 40.800 -0.008 0.000 1.008 66 D HN 0.681 nan 8.370 nan 0.000 0.506 67 G N 2.170 110.958 108.800 -0.019 0.000 2.196 67 G HA2 -0.400 3.552 3.960 -0.012 0.000 0.268 67 G HA3 -0.400 3.552 3.960 -0.012 0.000 0.268 67 G C 0.905 175.803 174.900 -0.004 0.000 0.975 67 G CA 0.695 45.787 45.100 -0.013 0.000 0.648 67 G HN 0.666 nan 8.290 nan 0.000 0.538 68 R N -1.178 119.326 120.500 0.006 0.000 2.590 68 R HA 0.388 4.721 4.340 -0.012 0.000 0.410 68 R C -0.360 175.939 176.300 -0.002 0.000 1.010 68 R CA 0.293 56.397 56.100 0.008 0.000 1.155 68 R CB 0.079 30.394 30.300 0.025 0.000 1.455 68 R HN 0.161 nan 8.270 nan 0.000 0.567 69 T N 3.850 118.394 114.554 -0.017 0.000 3.060 69 T HA 0.327 4.669 4.350 -0.012 0.000 0.367 69 T C -2.577 172.079 174.700 -0.073 0.000 1.229 69 T CA -1.425 60.649 62.100 -0.043 0.000 1.104 69 T CB 1.567 70.408 68.868 -0.044 0.000 1.083 69 T HN 0.111 nan 8.240 nan 0.000 0.524 70 P HA 0.184 nan 4.420 nan 0.000 0.265 70 P C 1.013 178.246 177.300 -0.112 0.000 1.193 70 P CA 0.499 63.553 63.100 -0.077 0.000 0.765 70 P CB 0.564 32.229 31.700 -0.059 0.000 0.823 71 G N 2.012 110.744 108.800 -0.112 0.000 2.155 71 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.257 71 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.257 71 G C 0.305 175.075 174.900 -0.217 0.000 0.983 71 G CA 0.405 45.419 45.100 -0.143 0.000 0.676 71 G HN 0.908 nan 8.290 nan 0.000 0.528 72 S N -0.671 114.899 115.700 -0.217 0.000 2.601 72 S HA 0.744 5.207 4.470 -0.012 0.000 0.271 72 S C 0.361 174.821 174.600 -0.234 0.000 1.305 72 S CA -0.580 57.442 58.200 -0.297 0.000 1.022 72 S CB 1.685 64.745 63.200 -0.234 0.000 0.940 72 S HN 0.547 nan 8.310 nan 0.000 0.525 73 R N 1.147 121.481 120.500 -0.276 0.000 2.540 73 R HA 0.387 4.720 4.340 -0.012 0.000 0.287 73 R C -0.543 175.692 176.300 -0.110 0.000 0.980 73 R CA -0.687 55.323 56.100 -0.151 0.000 0.966 73 R CB 0.555 30.800 30.300 -0.092 0.000 1.106 73 R HN 0.699 nan 8.270 nan 0.000 0.480 74 N N 3.291 121.960 118.700 -0.052 0.000 3.114 74 N HA 0.114 4.847 4.740 -0.012 0.000 0.289 74 N C 0.525 176.056 175.510 0.034 0.000 1.519 74 N CA -0.117 52.929 53.050 -0.007 0.000 1.026 74 N CB 0.240 38.722 38.487 -0.008 0.000 1.306 74 N HN 0.621 nan 8.380 nan 0.000 0.495 75 L N -0.689 120.556 121.223 0.037 0.000 2.187 75 L HA -0.142 4.191 4.340 -0.012 0.000 0.213 75 L C 1.373 178.366 176.870 0.206 0.000 1.100 75 L CA 0.841 55.741 54.840 0.101 0.000 0.765 75 L CB -0.212 41.855 42.059 0.012 0.000 0.904 75 L HN 0.469 nan 8.230 nan 0.000 0.437 76 c N -0.551 118.196 118.600 0.245 0.000 2.697 76 c HA 0.133 4.696 4.570 -0.012 0.000 0.267 76 c C 1.244 175.396 174.090 0.103 0.000 1.278 76 c CA -0.629 55.815 56.329 0.191 0.000 1.708 76 c CB -1.456 41.178 42.510 0.207 0.000 1.860 76 c HN 0.589 nan 8.230 nan 0.000 0.589 77 N N 1.706 120.455 118.700 0.081 0.000 2.714 77 N HA -0.179 4.554 4.740 -0.012 0.000 0.253 77 N C -0.639 174.888 175.510 0.028 0.000 1.024 77 N CA 1.413 54.489 53.050 0.044 0.000 0.726 77 N CB -1.044 37.466 38.487 0.038 0.000 0.908 77 N HN 0.788 nan 8.380 nan 0.000 0.542 78 I N -4.381 116.203 120.570 0.024 0.000 3.004 78 I HA 0.624 4.787 4.170 -0.012 0.000 0.305 78 I C -3.007 173.095 176.117 -0.024 0.000 1.312 78 I CA -2.318 58.983 61.300 0.002 0.000 0.992 78 I CB 2.511 40.514 38.000 0.005 0.000 1.282 78 I HN -0.291 nan 8.210 nan 0.000 0.449 79 P HA 0.278 nan 4.420 nan 0.000 0.279 79 P C 0.275 177.488 177.300 -0.146 0.000 1.239 79 P CA -0.395 62.654 63.100 -0.084 0.000 0.789 79 P CB 0.985 32.645 31.700 -0.066 0.000 0.933 80 c N 0.912 119.346 118.600 -0.277 0.000 2.410 80 c HA -0.140 4.423 4.570 -0.012 0.000 0.281 80 c C 2.637 176.469 174.090 -0.431 0.000 1.318 80 c CA 1.776 57.783 56.329 -0.536 0.000 1.776 80 c CB -1.824 39.915 42.510 -1.285 0.000 1.942 80 c HN 0.678 nan 8.230 nan 0.000 0.508 81 S N 1.862 117.407 115.700 -0.258 0.000 2.419 81 S HA -0.089 4.374 4.470 -0.012 0.000 0.233 81 S C 1.916 176.493 174.600 -0.038 0.000 1.016 81 S CA 1.256 59.400 58.200 -0.094 0.000 0.974 81 S CB -0.482 62.691 63.200 -0.044 0.000 0.786 81 S HN 0.650 nan 8.310 nan 0.000 0.492 82 A N 1.772 124.561 122.820 -0.052 0.000 2.070 82 A HA 0.205 4.518 4.320 -0.012 0.000 0.220 82 A C 2.116 179.697 177.584 -0.005 0.000 1.159 82 A CA 1.044 53.068 52.037 -0.022 0.000 0.656 82 A CB -0.731 18.254 19.000 -0.025 0.000 0.800 82 A HN 0.586 nan 8.150 nan 0.000 0.453 83 L N -0.811 120.410 121.223 -0.003 0.000 2.552 83 L HA 0.072 4.404 4.340 -0.012 0.000 0.227 83 L C 1.370 178.289 176.870 0.081 0.000 1.146 83 L CA 0.195 55.059 54.840 0.039 0.000 0.858 83 L CB -0.177 41.925 42.059 0.072 0.000 0.969 83 L HN 0.343 nan 8.230 nan 0.000 0.451 84 L N -1.585 119.688 121.223 0.084 0.000 2.640 84 L HA 0.144 4.476 4.340 -0.012 0.000 0.230 84 L C 1.296 178.215 176.870 0.081 0.000 1.123 84 L CA -0.179 54.725 54.840 0.106 0.000 0.900 84 L CB 0.180 42.316 42.059 0.129 0.000 1.146 84 L HN 0.072 nan 8.230 nan 0.000 0.484 85 S N -0.012 115.724 115.700 0.059 0.000 2.579 85 S HA 0.001 4.463 4.470 -0.012 0.000 0.275 85 S C 1.531 176.179 174.600 0.080 0.000 1.345 85 S CA 0.150 58.382 58.200 0.053 0.000 1.031 85 S CB 1.076 64.295 63.200 0.032 0.000 0.892 85 S HN 0.398 nan 8.310 nan 0.000 0.529 86 S N 1.695 117.438 115.700 0.073 0.000 2.481 86 S HA -0.026 4.436 4.470 -0.012 0.000 0.231 86 S C 0.384 175.076 174.600 0.153 0.000 0.996 86 S CA 0.354 58.614 58.200 0.099 0.000 0.942 86 S CB -0.293 62.917 63.200 0.017 0.000 0.768 86 S HN 0.773 nan 8.310 nan 0.000 0.520 87 D N 2.020 122.475 120.400 0.092 0.000 2.313 87 D HA 0.201 4.833 4.640 -0.012 0.000 0.239 87 D C 1.046 177.351 176.300 0.008 0.000 1.142 87 D CA -0.753 53.292 54.000 0.074 0.000 0.847 87 D CB 0.712 41.538 40.800 0.045 0.000 1.082 87 D HN 0.433 nan 8.370 nan 0.000 0.480 88 I N 0.923 121.457 120.570 -0.060 0.000 3.444 88 I HA -0.042 4.120 4.170 -0.012 0.000 0.287 88 I C 1.184 177.087 176.117 -0.356 0.000 1.302 88 I CA -0.051 61.121 61.300 -0.213 0.000 1.368 88 I CB -0.298 37.502 38.000 -0.333 0.000 1.048 88 I HN 0.106 nan 8.210 nan 0.000 0.487 89 T N 2.094 116.435 114.554 -0.355 0.000 2.624 89 T HA -0.283 4.060 4.350 -0.012 0.000 0.268 89 T C 2.167 176.751 174.700 -0.194 0.000 1.041 89 T CA 2.311 64.218 62.100 -0.321 0.000 1.159 89 T CB -0.409 68.421 68.868 -0.063 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.118 123.869 122.820 -0.115 0.000 1.908 90 A HA -0.125 4.188 4.320 -0.012 0.000 0.218 90 A C 2.655 180.186 177.584 -0.088 0.000 1.181 90 A CA 2.156 54.148 52.037 -0.075 0.000 0.627 90 A CB -0.975 18.002 19.000 -0.039 0.000 0.818 90 A HN 0.446 nan 8.150 nan 0.000 0.445 91 S N -0.628 115.008 115.700 -0.106 0.000 2.368 91 S HA -0.126 4.337 4.470 -0.012 0.000 0.225 91 S C 1.927 176.430 174.600 -0.161 0.000 1.030 91 S CA 1.418 59.561 58.200 -0.095 0.000 0.999 91 S CB -0.448 62.698 63.200 -0.090 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.886 122.642 119.914 -0.263 0.000 2.295 92 V HA -0.182 3.931 4.120 -0.012 0.000 0.246 92 V C 2.147 178.058 176.094 -0.305 0.000 1.049 92 V CA 1.664 63.752 62.300 -0.354 0.000 1.024 92 V CB -0.825 30.735 31.823 -0.439 0.000 0.648 92 V HN 0.411 nan 8.190 nan 0.000 0.447 93 N N -0.566 118.004 118.700 -0.216 0.000 2.104 93 N HA -0.190 4.543 4.740 -0.012 0.000 0.190 93 N C 1.839 177.271 175.510 -0.129 0.000 1.024 93 N CA 1.806 54.759 53.050 -0.162 0.000 0.853 93 N CB -0.901 37.532 38.487 -0.090 0.000 1.008 93 N HN 0.569 nan 8.380 nan 0.000 0.424 94 c N 0.757 119.299 118.600 -0.097 0.000 2.457 94 c HA 0.193 4.756 4.570 -0.012 0.000 0.278 94 c C 2.731 176.744 174.090 -0.129 0.000 1.309 94 c CA 0.840 57.130 56.329 -0.066 0.000 1.735 94 c CB -1.224 41.278 42.510 -0.014 0.000 1.992 94 c HN 0.463 nan 8.230 nan 0.000 0.493 95 A N 0.466 123.228 122.820 -0.097 0.000 1.940 95 A HA -0.194 4.119 4.320 -0.012 0.000 0.219 95 A C 2.199 179.788 177.584 0.008 0.000 1.176 95 A CA 1.853 53.920 52.037 0.049 0.000 0.631 95 A CB -0.587 18.403 19.000 -0.017 0.000 0.814 95 A HN 0.756 nan 8.150 nan 0.000 0.446 96 K N -0.487 119.785 120.400 -0.213 0.000 2.103 96 K HA -0.169 4.143 4.320 -0.012 0.000 0.207 96 K C 2.188 178.803 176.600 0.025 0.000 1.048 96 K CA 1.674 57.806 56.287 -0.258 0.000 0.930 96 K CB -0.131 32.019 32.500 -0.583 0.000 0.716 96 K HN 0.507 nan 8.250 nan 0.000 0.444 97 K N 1.160 121.540 120.400 -0.034 0.000 2.062 97 K HA -0.064 4.249 4.320 -0.012 0.000 0.205 97 K C 2.006 178.557 176.600 -0.082 0.000 1.051 97 K CA 0.913 57.210 56.287 0.018 0.000 0.941 97 K CB 0.040 32.578 32.500 0.064 0.000 0.719 97 K HN 0.039 nan 8.250 nan 0.000 0.440 98 I N 0.309 120.657 120.570 -0.370 0.000 2.179 98 I HA -0.250 3.913 4.170 -0.012 0.000 0.242 98 I C 2.261 178.235 176.117 -0.237 0.000 1.088 98 I CA 0.910 61.802 61.300 -0.679 0.000 1.357 98 I CB -0.249 37.104 38.000 -1.079 0.000 1.051 98 I HN 0.044 nan 8.210 nan 0.000 0.409 99 V N -0.012 119.925 119.914 0.037 0.000 2.759 99 V HA -0.195 3.918 4.120 -0.012 0.000 0.256 99 V C 2.171 178.356 176.094 0.153 0.000 1.080 99 V CA 2.043 64.435 62.300 0.153 0.000 1.101 99 V CB -0.079 31.980 31.823 0.392 0.000 0.698 99 V HN 0.372 nan 8.190 nan 0.000 0.477 100 S N -0.617 115.180 115.700 0.162 0.000 2.558 100 S HA -0.052 4.410 4.470 -0.012 0.000 0.217 100 S C 1.431 176.084 174.600 0.089 0.000 0.975 100 S CA 0.730 59.014 58.200 0.140 0.000 0.912 100 S CB -0.128 63.174 63.200 0.169 0.000 0.776 100 S HN 0.737 nan 8.310 nan 0.000 0.526 101 D N 1.062 121.503 120.400 0.069 0.000 2.265 101 D HA -0.009 4.624 4.640 -0.012 0.000 0.208 101 D C 1.532 177.852 176.300 0.034 0.000 0.977 101 D CA 1.532 55.574 54.000 0.069 0.000 0.871 101 D CB -0.086 40.775 40.800 0.101 0.000 0.925 101 D HN 0.477 nan 8.370 nan 0.000 0.485 102 G N -0.943 107.875 108.800 0.031 0.000 2.905 102 G HA2 -0.215 3.737 3.960 -0.012 0.000 0.196 102 G HA3 -0.215 3.737 3.960 -0.012 0.000 0.196 102 G C 0.979 175.895 174.900 0.026 0.000 1.044 102 G CA 0.084 45.199 45.100 0.024 0.000 0.778 102 G HN 0.250 nan 8.290 nan 0.000 0.474 103 N N 2.139 120.843 118.700 0.007 0.000 2.398 103 N HA 0.291 5.023 4.740 -0.012 0.000 0.188 103 N C 1.621 177.148 175.510 0.029 0.000 1.122 103 N CA 1.260 54.319 53.050 0.015 0.000 0.866 103 N CB 0.890 39.368 38.487 -0.015 0.000 0.970 103 N HN 1.151 nan 8.380 nan 0.000 0.462 104 G N 2.045 110.862 108.800 0.029 0.000 2.566 104 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.280 104 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.280 104 G C 0.687 175.457 174.900 -0.216 0.000 1.225 104 G CA 0.218 45.328 45.100 0.017 0.000 0.966 104 G HN 0.228 nan 8.290 nan 0.000 0.560 105 M N 1.485 120.697 119.600 -0.647 0.000 2.659 105 M HA 0.033 4.506 4.480 -0.012 0.000 0.243 105 M C 1.976 178.157 176.300 -0.198 0.000 1.111 105 M CA 0.456 55.266 55.300 -0.815 0.000 1.070 105 M CB -0.359 30.849 32.600 -2.319 0.000 1.525 105 M HN 0.466 nan 8.290 nan 0.000 0.517 106 N N 1.087 119.813 118.700 0.044 0.000 2.443 106 N HA -0.069 4.663 4.740 -0.012 0.000 0.184 106 N C 1.620 177.201 175.510 0.120 0.000 1.037 106 N CA 1.014 54.231 53.050 0.277 0.000 0.896 106 N CB -0.028 38.591 38.487 0.221 0.000 0.959 106 N HN 0.355 nan 8.380 nan 0.000 0.442 107 A N 0.141 122.921 122.820 -0.066 0.000 2.070 107 A HA -0.108 4.205 4.320 -0.012 0.000 0.220 107 A C 0.643 178.046 177.584 -0.301 0.000 1.159 107 A CA 0.544 52.413 52.037 -0.279 0.000 0.656 107 A CB -0.220 18.412 19.000 -0.613 0.000 0.800 107 A HN 0.283 nan 8.150 nan 0.000 0.453 108 W N 0.395 121.694 121.300 -0.003 0.000 2.317 108 W HA 0.381 5.034 4.660 -0.012 0.000 0.327 108 W C 0.661 177.256 176.519 0.126 0.000 1.036 108 W CA -0.916 56.455 57.345 0.045 0.000 1.419 108 W CB 0.918 30.378 29.460 0.000 0.000 1.253 108 W HN -0.004 nan 8.180 nan 0.000 0.392 109 V N 3.718 123.776 119.914 0.239 0.000 2.282 109 V HA -0.364 3.749 4.120 -0.012 0.000 0.249 109 V C 2.332 178.517 176.094 0.151 0.000 1.057 109 V CA 2.773 65.171 62.300 0.163 0.000 1.032 109 V CB -1.104 30.779 31.823 0.100 0.000 0.645 109 V HN 0.679 nan 8.190 nan 0.000 0.447 110 A N -1.147 121.781 122.820 0.181 0.000 1.933 110 A HA -0.273 4.039 4.320 -0.012 0.000 0.218 110 A C 1.934 179.589 177.584 0.119 0.000 1.175 110 A CA 1.903 54.011 52.037 0.118 0.000 0.628 110 A CB -0.836 18.260 19.000 0.160 0.000 0.814 110 A HN 0.759 nan 8.150 nan 0.000 0.444 111 W N 0.520 121.855 121.300 0.058 0.000 2.379 111 W HA -0.135 4.517 4.660 -0.013 0.000 0.307 111 W C 2.402 178.927 176.519 0.011 0.000 1.200 111 W CA 1.895 59.243 57.345 0.005 0.000 1.297 111 W CB -0.255 29.174 29.460 -0.051 0.000 1.140 111 W HN 0.264 nan 8.180 nan 0.000 0.507 112 R N 0.182 120.718 120.500 0.059 0.000 2.083 112 R HA -0.199 4.134 4.340 -0.012 0.000 0.237 112 R C 1.751 177.904 176.300 -0.245 0.000 1.137 112 R CA 1.952 57.962 56.100 -0.150 0.000 0.951 112 R CB -0.628 29.732 30.300 0.100 0.000 0.851 112 R HN 0.210 nan 8.270 nan 0.000 0.434 113 N N -0.065 118.547 118.700 -0.148 0.000 2.416 113 N HA -0.037 4.696 4.740 -0.012 0.000 0.177 113 N C 0.984 176.363 175.510 -0.218 0.000 1.036 113 N CA 0.881 53.837 53.050 -0.157 0.000 0.901 113 N CB 0.252 38.675 38.487 -0.105 0.000 0.976 113 N HN 0.302 nan 8.380 nan 0.000 0.444 114 R N -1.574 118.767 120.500 -0.265 0.000 2.517 114 R HA 0.330 4.663 4.340 -0.012 0.000 0.265 114 R C 0.943 177.131 176.300 -0.187 0.000 0.921 114 R CA 0.008 55.918 56.100 -0.317 0.000 1.054 114 R CB 0.489 30.405 30.300 -0.640 0.000 1.340 114 R HN 0.109 nan 8.270 nan 0.000 0.551 115 c N 0.508 118.937 118.600 -0.285 0.000 2.553 115 c HA 0.187 4.750 4.570 -0.012 0.000 0.447 115 c C 0.994 174.814 174.090 -0.450 0.000 1.351 115 c CA -0.464 55.717 56.329 -0.247 0.000 2.354 115 c CB 0.116 42.474 42.510 -0.253 0.000 2.905 115 c HN 0.264 nan 8.230 nan 0.000 0.554 116 K N 1.363 121.187 120.400 -0.959 0.000 2.491 116 K HA 0.276 4.589 4.320 -0.012 0.000 0.279 116 K C 1.129 177.528 176.600 -0.336 0.000 1.026 116 K CA 1.280 57.052 56.287 -0.859 0.000 1.070 116 K CB -0.244 31.617 32.500 -1.066 0.000 0.887 116 K HN 0.670 nan 8.250 nan 0.000 0.481 117 G N 2.580 111.284 108.800 -0.160 0.000 2.162 117 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.260 117 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.260 117 G C 0.151 175.029 174.900 -0.036 0.000 0.976 117 G CA 0.743 45.801 45.100 -0.069 0.000 0.655 117 G HN 0.842 nan 8.290 nan 0.000 0.533 118 T N -2.682 111.860 114.554 -0.019 0.000 2.937 118 T HA 0.558 4.900 4.350 -0.012 0.000 0.283 118 T C -0.140 174.602 174.700 0.069 0.000 1.012 118 T CA 0.124 62.242 62.100 0.029 0.000 0.997 118 T CB 2.075 70.983 68.868 0.065 0.000 1.136 118 T HN 0.061 nan 8.240 nan 0.000 0.551 119 D N 1.214 121.653 120.400 0.064 0.000 2.498 119 D HA 0.137 4.770 4.640 -0.012 0.000 0.229 119 D C 1.611 177.981 176.300 0.116 0.000 1.188 119 D CA -0.433 53.605 54.000 0.064 0.000 1.028 119 D CB -0.295 40.516 40.800 0.019 0.000 1.087 119 D HN 0.514 nan 8.370 nan 0.000 0.510 120 V N 1.526 121.558 119.914 0.197 0.000 2.867 120 V HA -0.176 3.937 4.120 -0.012 0.000 0.260 120 V C 2.021 178.290 176.094 0.292 0.000 1.099 120 V CA 1.119 63.629 62.300 0.349 0.000 1.122 120 V CB -0.521 31.502 31.823 0.333 0.000 0.708 120 V HN 0.465 nan 8.190 nan 0.000 0.490 121 Q N 1.530 121.427 119.800 0.161 0.000 2.291 121 Q HA -0.152 4.180 4.340 -0.012 0.000 0.206 121 Q C 2.121 178.164 176.000 0.072 0.000 0.976 121 Q CA 2.047 57.921 55.803 0.118 0.000 0.875 121 Q CB -0.308 28.474 28.738 0.075 0.000 0.927 121 Q HN 0.734 nan 8.270 nan 0.000 0.450 122 A N -0.334 122.480 122.820 -0.010 0.000 2.019 122 A HA -0.154 4.158 4.320 -0.012 0.000 0.219 122 A C 1.563 179.032 177.584 -0.193 0.000 1.164 122 A CA 0.941 52.887 52.037 -0.153 0.000 0.644 122 A CB -1.121 17.705 19.000 -0.290 0.000 0.805 122 A HN 0.572 nan 8.150 nan 0.000 0.449 123 W N 0.126 121.464 121.300 0.065 0.000 2.525 123 W HA 0.056 4.708 4.660 -0.014 0.000 0.259 123 W C 1.598 178.148 176.519 0.052 0.000 1.253 123 W CA 0.867 58.253 57.345 0.069 0.000 1.262 123 W CB -0.115 29.397 29.460 0.087 0.000 1.122 123 W HN 0.507 nan 8.180 nan 0.000 0.607 124 I N -0.567 120.123 120.570 0.200 0.000 4.081 124 I HA 0.304 4.467 4.170 -0.012 0.000 0.333 124 I C 1.021 177.179 176.117 0.069 0.000 1.413 124 I CA -0.660 60.717 61.300 0.130 0.000 1.110 124 I CB -0.528 37.546 38.000 0.123 0.000 1.082 124 I HN -0.236 nan 8.210 nan 0.000 0.402 125 R N 1.652 122.175 120.500 0.039 0.000 2.623 125 R HA 0.328 4.661 4.340 -0.012 0.000 0.271 125 R C 0.966 177.274 176.300 0.013 0.000 1.043 125 R CA 0.717 56.824 56.100 0.011 0.000 1.083 125 R CB 0.116 30.402 30.300 -0.023 0.000 0.974 125 R HN 0.375 nan 8.270 nan 0.000 0.436 126 G N 1.563 110.369 108.800 0.011 0.000 2.220 126 G HA2 -0.342 3.611 3.960 -0.012 0.000 0.269 126 G HA3 -0.342 3.611 3.960 -0.012 0.000 0.269 126 G C 0.071 174.980 174.900 0.015 0.000 0.977 126 G CA 0.330 45.436 45.100 0.010 0.000 0.634 126 G HN 0.753 nan 8.290 nan 0.000 0.539 127 c N 0.455 119.068 118.600 0.022 0.000 2.463 127 c HA 0.636 5.198 4.570 -0.012 0.000 0.380 127 c C 1.143 175.244 174.090 0.018 0.000 1.264 127 c CA -0.709 55.633 56.329 0.021 0.000 2.161 127 c CB 0.932 43.459 42.510 0.028 0.000 2.515 127 c HN 0.552 nan 8.230 nan 0.000 0.565 128 R N 2.578 123.086 120.500 0.014 0.000 2.308 128 R HA 0.399 4.732 4.340 -0.012 0.000 0.325 128 R C -0.460 175.847 176.300 0.011 0.000 1.161 128 R CA -0.297 55.809 56.100 0.011 0.000 1.022 128 R CB -0.229 30.075 30.300 0.008 0.000 1.091 128 R HN 0.553 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502