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 1yik_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 0.000 176.616 176.600 0.027 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 5.419 125.333 119.914 0.001 0.000 2.333 2 V HA 0.413 4.527 4.120 -0.011 0.000 0.274 2 V C -0.340 175.788 176.094 0.056 0.000 1.028 2 V CA -0.456 61.906 62.300 0.104 0.000 0.851 2 V CB 0.224 32.105 31.823 0.096 0.000 1.000 2 V HN 0.556 nan 8.190 nan 0.000 0.456 3 F N 2.710 122.688 119.950 0.046 0.000 2.382 3 F HA 0.571 5.100 4.527 0.004 0.000 0.331 3 F C 1.309 177.048 175.800 -0.102 0.000 1.121 3 F CA 0.392 58.356 58.000 -0.059 0.000 1.183 3 F CB 0.881 39.784 39.000 -0.162 0.000 1.207 3 F HN 0.544 nan 8.300 nan 0.000 0.555 4 G N 1.843 110.677 108.800 0.057 0.000 2.572 4 G HA2 0.179 4.132 3.960 -0.011 0.000 0.261 4 G HA3 0.179 4.132 3.960 -0.011 0.000 0.261 4 G C 0.806 175.540 174.900 -0.277 0.000 1.197 4 G CA -0.537 44.546 45.100 -0.029 0.000 0.870 4 G HN 0.786 nan 8.290 nan 0.000 0.548 5 R N -0.125 120.198 120.500 -0.294 0.000 2.082 5 R HA -0.129 4.204 4.340 -0.011 0.000 0.234 5 R C 2.436 178.615 176.300 -0.202 0.000 1.136 5 R CA 2.193 58.056 56.100 -0.395 0.000 0.935 5 R CB -0.709 29.636 30.300 0.075 0.000 0.842 5 R HN 0.535 nan 8.270 nan 0.000 0.430 6 c N 0.667 119.229 118.600 -0.062 0.000 2.435 6 c HA -0.030 4.534 4.570 -0.011 0.000 0.279 6 c C 2.546 176.624 174.090 -0.020 0.000 1.321 6 c CA 0.730 57.047 56.329 -0.021 0.000 1.752 6 c CB -0.795 41.718 42.510 0.006 0.000 1.959 6 c HN 0.653 nan 8.230 nan 0.000 0.500 7 E N 0.531 120.730 120.200 -0.003 0.000 2.077 7 E HA -0.235 4.108 4.350 -0.011 0.000 0.193 7 E C 2.051 178.725 176.600 0.124 0.000 0.989 7 E CA 1.107 57.561 56.400 0.089 0.000 0.800 7 E CB -0.171 29.608 29.700 0.132 0.000 0.746 7 E HN 0.488 nan 8.360 nan 0.000 0.452 8 L N 0.925 122.133 121.223 -0.025 0.000 2.056 8 L HA -0.066 4.268 4.340 -0.011 0.000 0.207 8 L C 2.294 179.016 176.870 -0.247 0.000 1.078 8 L CA 2.072 56.686 54.840 -0.377 0.000 0.749 8 L CB -0.827 40.835 42.059 -0.661 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.303 122.428 122.820 -0.149 0.000 1.873 9 A HA -0.242 4.072 4.320 -0.011 0.000 0.218 9 A C 2.476 180.038 177.584 -0.037 0.000 1.193 9 A CA 2.363 54.367 52.037 -0.056 0.000 0.629 9 A CB -1.335 17.667 19.000 0.002 0.000 0.826 9 A HN 0.579 nan 8.150 nan 0.000 0.447 10 A N -0.445 122.365 122.820 -0.017 0.000 1.908 10 A HA 0.132 4.446 4.320 -0.011 0.000 0.218 10 A C 2.519 180.112 177.584 0.013 0.000 1.181 10 A CA 2.332 54.373 52.037 0.007 0.000 0.627 10 A CB -1.029 17.986 19.000 0.025 0.000 0.818 10 A HN 1.149 nan 8.150 nan 0.000 0.445 11 A N -0.831 121.999 122.820 0.016 0.000 1.898 11 A HA -0.051 4.262 4.320 -0.011 0.000 0.216 11 A C 2.257 179.867 177.584 0.043 0.000 1.181 11 A CA 1.692 53.770 52.037 0.068 0.000 0.620 11 A CB -0.499 18.530 19.000 0.049 0.000 0.819 11 A HN 0.522 nan 8.150 nan 0.000 0.442 12 M N -0.865 118.672 119.600 -0.104 0.000 2.086 12 M HA -0.167 4.307 4.480 -0.011 0.000 0.261 12 M C 2.272 178.514 176.300 -0.097 0.000 1.067 12 M CA 2.110 57.319 55.300 -0.152 0.000 1.116 12 M CB -0.298 32.185 32.600 -0.195 0.000 1.348 12 M HN 0.464 nan 8.290 nan 0.000 0.407 13 K N 0.421 120.790 120.400 -0.052 0.000 2.032 13 K HA -0.225 4.088 4.320 -0.011 0.000 0.209 13 K C 2.102 178.680 176.600 -0.036 0.000 1.048 13 K CA 1.675 57.943 56.287 -0.031 0.000 0.927 13 K CB -0.154 32.343 32.500 -0.006 0.000 0.712 13 K HN 0.142 nan 8.250 nan 0.000 0.441 14 R N -0.497 119.985 120.500 -0.029 0.000 2.096 14 R HA -0.115 4.218 4.340 -0.011 0.000 0.235 14 R C 1.350 177.538 176.300 -0.187 0.000 1.127 14 R CA 1.460 57.503 56.100 -0.095 0.000 0.968 14 R CB -0.104 30.134 30.300 -0.103 0.000 0.861 14 R HN 0.444 nan 8.270 nan 0.000 0.440 15 H N -1.091 117.910 119.070 -0.114 0.000 2.536 15 H HA 0.109 4.658 4.556 -0.013 0.000 0.276 15 H C 0.666 175.886 175.328 -0.180 0.000 1.019 15 H CA 0.727 56.689 56.048 -0.144 0.000 1.159 15 H CB 0.625 30.281 29.762 -0.177 0.000 1.373 15 H HN 0.567 nan 8.280 nan 0.000 0.584 16 G N 1.300 110.057 108.800 -0.072 0.000 2.176 16 G HA2 -0.271 3.682 3.960 -0.011 0.000 0.252 16 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.252 16 G C 1.029 175.859 174.900 -0.118 0.000 1.024 16 G CA 0.313 45.376 45.100 -0.063 0.000 0.755 16 G HN 0.436 nan 8.290 nan 0.000 0.507 17 L N -0.306 120.762 121.223 -0.259 0.000 2.341 17 L HA 0.125 4.459 4.340 -0.011 0.000 0.214 17 L C 1.448 178.188 176.870 -0.217 0.000 1.115 17 L CA 0.469 55.001 54.840 -0.514 0.000 0.820 17 L CB -0.059 41.420 42.059 -0.966 0.000 0.944 17 L HN 0.315 nan 8.230 nan 0.000 0.452 18 D N 1.828 122.205 120.400 -0.039 0.000 2.434 18 D HA -0.097 4.536 4.640 -0.011 0.000 0.252 18 D C 0.768 177.165 176.300 0.161 0.000 1.185 18 D CA 0.339 54.402 54.000 0.105 0.000 0.886 18 D CB 0.091 40.934 40.800 0.071 0.000 1.148 18 D HN 0.334 nan 8.370 nan 0.000 0.483 19 N N 2.343 121.196 118.700 0.255 0.000 2.681 19 N HA -0.353 4.380 4.740 -0.011 0.000 0.250 19 N C -0.421 175.224 175.510 0.224 0.000 1.133 19 N CA 0.225 53.409 53.050 0.224 0.000 0.732 19 N CB -2.141 36.412 38.487 0.110 0.000 1.107 19 N HN 0.494 nan 8.380 nan 0.000 0.559 20 Y N 2.225 122.646 120.300 0.201 0.000 2.632 20 Y HA 0.017 4.561 4.550 -0.010 0.000 0.329 20 Y C 1.526 177.621 175.900 0.326 0.000 1.174 20 Y CA 0.712 58.908 58.100 0.160 0.000 1.469 20 Y CB 0.430 38.880 38.460 -0.018 0.000 1.242 20 Y HN 0.112 nan 8.280 nan 0.000 0.540 21 R N 4.016 124.338 120.500 -0.297 0.000 3.627 21 R HA -0.237 4.097 4.340 -0.011 0.000 0.281 21 R C 0.985 177.312 176.300 0.045 0.000 1.140 21 R CA 1.038 57.111 56.100 -0.045 0.000 0.761 21 R CB -1.969 28.459 30.300 0.212 0.000 1.181 21 R HN 1.383 nan 8.270 nan 0.000 0.472 22 G N -1.355 107.437 108.800 -0.014 0.000 2.159 22 G HA2 -0.360 3.593 3.960 -0.011 0.000 0.256 22 G HA3 -0.360 3.593 3.960 -0.011 0.000 0.256 22 G C -0.228 174.562 174.900 -0.184 0.000 0.977 22 G CA 0.494 45.520 45.100 -0.123 0.000 0.652 22 G HN 0.401 nan 8.290 nan 0.000 0.531 23 Y N 2.366 122.744 120.300 0.131 0.000 2.404 23 Y HA 0.509 5.052 4.550 -0.011 0.000 0.344 23 Y C 1.287 177.314 175.900 0.211 0.000 0.970 23 Y CA -0.232 57.918 58.100 0.083 0.000 1.180 23 Y CB 1.034 39.417 38.460 -0.128 0.000 1.138 23 Y HN 0.391 nan 8.280 nan 0.000 0.510 24 S N 2.628 118.464 115.700 0.226 0.000 2.566 24 S HA -0.074 4.389 4.470 -0.011 0.000 0.280 24 S C 1.233 176.020 174.600 0.311 0.000 1.343 24 S CA -0.720 57.615 58.200 0.225 0.000 1.036 24 S CB 0.690 63.980 63.200 0.151 0.000 0.866 24 S HN 0.784 nan 8.310 nan 0.000 0.526 25 L N 3.417 124.815 121.223 0.292 0.000 2.089 25 L HA 0.024 4.357 4.340 -0.011 0.000 0.213 25 L C 2.430 179.463 176.870 0.271 0.000 1.079 25 L CA 2.530 57.559 54.840 0.315 0.000 0.758 25 L CB -1.526 40.642 42.059 0.182 0.000 0.891 25 L HN 1.012 nan 8.230 nan 0.000 0.433 26 G N -1.288 107.649 108.800 0.228 0.000 2.450 26 G HA2 -0.343 3.610 3.960 -0.011 0.000 0.220 26 G HA3 -0.343 3.610 3.960 -0.011 0.000 0.220 26 G C 1.383 176.393 174.900 0.183 0.000 1.130 26 G CA 1.064 46.318 45.100 0.257 0.000 0.760 26 G HN 0.556 nan 8.290 nan 0.000 0.557 27 N N -0.144 118.632 118.700 0.126 0.000 2.120 27 N HA -0.119 4.614 4.740 -0.011 0.000 0.188 27 N C 1.835 177.191 175.510 -0.256 0.000 1.024 27 N CA 1.504 54.561 53.050 0.011 0.000 0.852 27 N CB -0.248 38.173 38.487 -0.110 0.000 1.003 27 N HN 0.622 nan 8.380 nan 0.000 0.424 28 W N 0.322 121.558 121.300 -0.107 0.000 2.409 28 W HA 0.003 4.657 4.660 -0.011 0.000 0.299 28 W C 2.067 178.446 176.519 -0.234 0.000 1.203 28 W CA 0.166 57.353 57.345 -0.262 0.000 1.298 28 W CB -0.676 28.639 29.460 -0.241 0.000 1.127 28 W HN -0.149 nan 8.180 nan 0.000 0.528 29 V N -0.342 119.607 119.914 0.058 0.000 2.295 29 V HA -0.344 3.770 4.120 -0.011 0.000 0.246 29 V C 2.198 178.111 176.094 -0.301 0.000 1.049 29 V CA 1.756 64.054 62.300 -0.004 0.000 1.024 29 V CB -1.305 30.589 31.823 0.117 0.000 0.648 29 V HN 0.426 nan 8.190 nan 0.000 0.447 30 c N 0.454 118.710 118.600 -0.574 0.000 2.432 30 c HA -0.130 4.434 4.570 -0.011 0.000 0.277 30 c C 3.107 176.846 174.090 -0.586 0.000 1.249 30 c CA 0.960 56.620 56.329 -1.114 0.000 1.725 30 c CB -1.230 40.852 42.510 -0.713 0.000 2.028 30 c HN 0.588 nan 8.230 nan 0.000 0.477 31 A N 0.316 122.982 122.820 -0.257 0.000 1.908 31 A HA 0.066 4.379 4.320 -0.011 0.000 0.218 31 A C 2.474 179.920 177.584 -0.230 0.000 1.181 31 A CA 2.361 54.294 52.037 -0.174 0.000 0.627 31 A CB -1.193 17.584 19.000 -0.371 0.000 0.818 31 A HN 0.865 nan 8.150 nan 0.000 0.445 32 A N -0.182 122.499 122.820 -0.231 0.000 1.930 32 A HA -0.126 4.188 4.320 -0.011 0.000 0.217 32 A C 2.048 179.440 177.584 -0.320 0.000 1.175 32 A CA 2.344 54.298 52.037 -0.139 0.000 0.627 32 A CB -0.409 18.605 19.000 0.024 0.000 0.815 32 A HN 0.475 nan 8.150 nan 0.000 0.443 33 K N -0.391 119.585 120.400 -0.707 0.000 2.020 33 K HA -0.138 4.175 4.320 -0.011 0.000 0.212 33 K C 1.233 177.333 176.600 -0.835 0.000 1.050 33 K CA 2.018 57.481 56.287 -1.373 0.000 0.929 33 K CB -0.664 30.718 32.500 -1.864 0.000 0.714 33 K HN 0.368 nan 8.250 nan 0.000 0.443 34 F N 1.025 120.747 119.950 -0.382 0.000 2.664 34 F HA 0.163 4.685 4.527 -0.009 0.000 0.296 34 F C 2.041 177.768 175.800 -0.121 0.000 1.125 34 F CA 0.433 58.304 58.000 -0.214 0.000 1.444 34 F CB -0.061 38.838 39.000 -0.167 0.000 1.114 34 F HN 0.074 nan 8.300 nan 0.000 0.576 35 E N -0.188 120.033 120.200 0.035 0.000 2.076 35 E HA -0.074 4.270 4.350 -0.011 0.000 0.190 35 E C 1.963 178.581 176.600 0.030 0.000 0.979 35 E CA 1.664 58.105 56.400 0.068 0.000 0.807 35 E CB -0.277 29.479 29.700 0.094 0.000 0.761 35 E HN 0.402 nan 8.360 nan 0.000 0.454 36 S N -0.937 114.743 115.700 -0.034 0.000 2.787 36 S HA 0.099 4.562 4.470 -0.011 0.000 0.255 36 S C 0.476 175.046 174.600 -0.050 0.000 1.051 36 S CA 0.141 58.335 58.200 -0.009 0.000 1.124 36 S CB 0.250 63.473 63.200 0.038 0.000 1.104 36 S HN 0.052 nan 8.310 nan 0.000 0.623 37 N N 1.125 119.709 118.700 -0.193 0.000 2.725 37 N HA -0.215 4.518 4.740 -0.011 0.000 0.249 37 N C -0.509 174.910 175.510 -0.152 0.000 1.103 37 N CA 0.912 53.791 53.050 -0.285 0.000 0.707 37 N CB -2.285 36.141 38.487 -0.102 0.000 1.043 37 N HN 0.567 nan 8.380 nan 0.000 0.553 38 F N -3.625 116.314 119.950 -0.019 0.000 2.988 38 F HA -0.261 4.259 4.527 -0.012 0.000 0.287 38 F C 0.709 176.580 175.800 0.119 0.000 0.781 38 F CA 0.692 58.710 58.000 0.029 0.000 1.221 38 F CB -2.053 36.992 39.000 0.074 0.000 1.392 38 F HN 0.398 nan 8.300 nan 0.000 0.425 39 N N 0.697 119.535 118.700 0.229 0.000 2.469 39 N HA 0.303 5.036 4.740 -0.011 0.000 0.253 39 N C 1.144 176.753 175.510 0.166 0.000 0.970 39 N CA 0.513 53.675 53.050 0.186 0.000 0.940 39 N CB 1.234 39.791 38.487 0.116 0.000 1.128 39 N HN 0.187 nan 8.380 nan 0.000 0.503 40 T N 0.731 115.403 114.554 0.196 0.000 2.929 40 T HA -0.134 4.210 4.350 -0.011 0.000 0.271 40 T C 0.955 175.731 174.700 0.127 0.000 1.085 40 T CA 1.224 63.422 62.100 0.165 0.000 1.125 40 T CB -0.069 68.910 68.868 0.186 0.000 0.874 40 T HN 0.579 nan 8.240 nan 0.000 0.494 41 Q N 0.790 120.656 119.800 0.110 0.000 2.360 41 Q HA 0.467 4.801 4.340 -0.011 0.000 0.202 41 Q C 0.842 176.894 176.000 0.087 0.000 0.915 41 Q CA -0.191 55.670 55.803 0.097 0.000 0.943 41 Q CB 0.155 28.938 28.738 0.076 0.000 1.064 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 1.924 124.792 122.820 0.081 0.000 2.540 42 A HA 0.231 4.544 4.320 -0.011 0.000 0.239 42 A C 0.434 178.030 177.584 0.021 0.000 1.061 42 A CA 0.424 52.491 52.037 0.050 0.000 0.758 42 A CB 0.071 19.101 19.000 0.050 0.000 0.991 42 A HN 0.242 nan 8.150 nan 0.000 0.502 43 T N 0.495 115.028 114.554 -0.035 0.000 2.909 43 T HA 0.694 5.038 4.350 -0.011 0.000 0.299 43 T C -0.976 173.642 174.700 -0.136 0.000 1.073 43 T CA -1.083 60.921 62.100 -0.160 0.000 0.999 43 T CB 1.569 70.315 68.868 -0.204 0.000 1.098 43 T HN 0.582 nan 8.240 nan 0.000 0.477 44 N N 1.077 119.666 118.700 -0.185 0.000 2.425 44 N HA 0.360 5.093 4.740 -0.011 0.000 0.289 44 N C -1.234 174.199 175.510 -0.128 0.000 1.074 44 N CA -0.742 52.241 53.050 -0.111 0.000 0.905 44 N CB 2.971 41.426 38.487 -0.052 0.000 1.586 44 N HN 0.570 nan 8.380 nan 0.000 0.490 45 R N 1.233 121.679 120.500 -0.091 0.000 2.340 45 R HA 0.253 4.586 4.340 -0.011 0.000 0.300 45 R C -0.342 175.935 176.300 -0.038 0.000 1.069 45 R CA -0.012 56.047 56.100 -0.069 0.000 0.984 45 R CB 0.211 30.484 30.300 -0.046 0.000 1.003 45 R HN 0.545 nan 8.270 nan 0.000 0.459 46 N N 0.135 118.819 118.700 -0.028 0.000 2.495 46 N HA 0.114 4.847 4.740 -0.011 0.000 0.280 46 N C 0.597 176.102 175.510 -0.009 0.000 1.168 46 N CA -0.179 52.865 53.050 -0.010 0.000 0.978 46 N CB 1.322 39.811 38.487 0.003 0.000 1.191 46 N HN 0.703 nan 8.380 nan 0.000 0.497 47 T N -2.676 111.876 114.554 -0.003 0.000 2.881 47 T HA -0.194 4.150 4.350 -0.011 0.000 0.270 47 T C 1.112 175.807 174.700 -0.008 0.000 1.068 47 T CA 1.169 63.266 62.100 -0.005 0.000 1.131 47 T CB -0.312 68.555 68.868 -0.001 0.000 0.871 47 T HN 0.685 nan 8.240 nan 0.000 0.479 48 D N 1.307 121.701 120.400 -0.009 0.000 2.363 48 D HA 0.173 4.806 4.640 -0.011 0.000 0.226 48 D C 1.701 177.983 176.300 -0.029 0.000 1.020 48 D CA 0.701 54.690 54.000 -0.019 0.000 0.892 48 D CB -0.799 39.989 40.800 -0.021 0.000 0.900 48 D HN 0.612 nan 8.370 nan 0.000 0.531 49 G N 0.061 108.847 108.800 -0.023 0.000 2.217 49 G HA2 -0.302 3.652 3.960 -0.011 0.000 0.246 49 G HA3 -0.302 3.652 3.960 -0.011 0.000 0.246 49 G C 0.494 175.381 174.900 -0.021 0.000 0.990 49 G CA 0.494 45.580 45.100 -0.023 0.000 0.627 49 G HN 0.841 nan 8.290 nan 0.000 0.522 50 S N -0.313 115.371 115.700 -0.027 0.000 2.608 50 S HA 0.687 5.150 4.470 -0.011 0.000 0.261 50 S C 0.063 174.663 174.600 -0.001 0.000 1.314 50 S CA 0.854 59.048 58.200 -0.010 0.000 0.992 50 S CB 1.829 65.013 63.200 -0.027 0.000 0.935 50 S HN 0.760 nan 8.310 nan 0.000 0.564 51 T N 1.216 115.786 114.554 0.027 0.000 2.900 51 T HA 0.479 4.822 4.350 -0.011 0.000 0.295 51 T C -1.591 173.025 174.700 -0.140 0.000 1.044 51 T CA -0.713 61.311 62.100 -0.126 0.000 0.995 51 T CB 1.465 70.171 68.868 -0.270 0.000 1.072 51 T HN 0.627 nan 8.240 nan 0.000 0.473 52 D N 1.334 121.596 120.400 -0.229 0.000 2.177 52 D HA 0.446 5.079 4.640 -0.011 0.000 0.247 52 D C -0.966 175.161 176.300 -0.288 0.000 1.063 52 D CA -0.009 53.941 54.000 -0.084 0.000 0.867 52 D CB 1.090 41.895 40.800 0.008 0.000 1.168 52 D HN 0.423 nan 8.370 nan 0.000 0.445 53 Y N 0.188 120.546 120.300 0.098 0.000 2.391 53 Y HA 0.518 5.060 4.550 -0.013 0.000 0.341 53 Y C 1.023 176.976 175.900 0.088 0.000 0.965 53 Y CA -0.394 57.756 58.100 0.083 0.000 1.067 53 Y CB 2.215 40.721 38.460 0.077 0.000 1.199 53 Y HN 0.648 nan 8.280 nan 0.000 0.450 54 G N 1.802 110.733 108.800 0.217 0.000 2.698 54 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.225 54 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.225 54 G C 0.448 175.421 174.900 0.121 0.000 1.345 54 G CA -0.176 45.021 45.100 0.162 0.000 0.871 54 G HN 0.807 nan 8.290 nan 0.000 0.540 55 I N -0.230 120.394 120.570 0.090 0.000 2.423 55 I HA 0.006 4.169 4.170 -0.011 0.000 0.254 55 I C 1.978 178.119 176.117 0.039 0.000 1.151 55 I CA 1.523 62.858 61.300 0.058 0.000 1.421 55 I CB -0.109 37.892 38.000 0.002 0.000 1.079 55 I HN 0.369 nan 8.210 nan 0.000 0.431 56 L N 0.314 121.581 121.223 0.074 0.000 2.910 56 L HA 0.201 4.534 4.340 -0.011 0.000 0.252 56 L C 0.047 177.122 176.870 0.341 0.000 1.195 56 L CA -0.188 54.730 54.840 0.131 0.000 1.003 56 L CB 0.190 42.295 42.059 0.077 0.000 1.328 56 L HN 0.162 nan 8.230 nan 0.000 0.540 57 Q N 1.059 121.001 119.800 0.237 0.000 2.439 57 Q HA -0.183 4.150 4.340 -0.011 0.000 0.325 57 Q C -0.154 176.002 176.000 0.260 0.000 1.372 57 Q CA 0.978 56.916 55.803 0.225 0.000 0.909 57 Q CB -1.596 27.259 28.738 0.196 0.000 1.167 57 Q HN 0.513 nan 8.270 nan 0.000 0.418 58 I N 1.107 121.842 120.570 0.274 0.000 2.496 58 I HA 0.072 4.235 4.170 -0.011 0.000 0.285 58 I C 1.219 177.542 176.117 0.343 0.000 1.080 58 I CA 0.046 61.495 61.300 0.247 0.000 1.404 58 I CB 0.618 38.740 38.000 0.203 0.000 1.403 58 I HN 0.157 nan 8.210 nan 0.000 0.539 59 N N 3.781 122.717 118.700 0.393 0.000 2.479 59 N HA 0.055 4.788 4.740 -0.011 0.000 0.285 59 N C 0.891 176.613 175.510 0.353 0.000 1.075 59 N CA -0.201 53.066 53.050 0.361 0.000 0.967 59 N CB 1.459 40.137 38.487 0.319 0.000 1.137 59 N HN 0.688 nan 8.380 nan 0.000 0.472 60 S N 3.136 118.995 115.700 0.265 0.000 2.515 60 S HA -0.109 4.354 4.470 -0.011 0.000 0.231 60 S C 1.724 176.295 174.600 -0.048 0.000 0.987 60 S CA 0.263 58.555 58.200 0.153 0.000 0.936 60 S CB 0.009 63.339 63.200 0.216 0.000 0.766 60 S HN 0.707 nan 8.310 nan 0.000 0.528 61 R N 0.460 120.873 120.500 -0.146 0.000 2.096 61 R HA 0.004 4.337 4.340 -0.011 0.000 0.235 61 R C 1.163 176.938 176.300 -0.875 0.000 1.127 61 R CA 1.783 57.569 56.100 -0.524 0.000 0.968 61 R CB -0.470 29.499 30.300 -0.551 0.000 0.861 61 R HN 0.642 nan 8.270 nan 0.000 0.440 62 W N -3.259 117.841 121.300 -0.334 0.000 3.097 62 W HA 0.277 4.929 4.660 -0.012 0.000 0.245 62 W C 1.103 177.183 176.519 -0.732 0.000 1.120 62 W CA -0.671 56.231 57.345 -0.739 0.000 1.468 62 W CB -0.028 28.598 29.460 -1.389 0.000 0.851 62 W HN -0.018 nan 8.180 nan 0.000 0.692 63 W N -0.220 121.190 121.300 0.184 0.000 2.871 63 W HA 0.278 4.931 4.660 -0.011 0.000 0.267 63 W C 0.684 177.235 176.519 0.053 0.000 1.180 63 W CA -0.027 57.389 57.345 0.118 0.000 1.463 63 W CB -0.004 29.518 29.460 0.103 0.000 0.966 63 W HN -0.312 nan 8.180 nan 0.000 0.605 64 c N -0.976 117.739 118.600 0.192 0.000 3.171 64 c HA 0.535 5.098 4.570 -0.011 0.000 0.308 64 c C -0.503 173.580 174.090 -0.012 0.000 1.334 64 c CA -1.253 55.117 56.329 0.068 0.000 1.473 64 c CB 1.088 43.607 42.510 0.014 0.000 1.866 64 c HN 0.248 nan 8.230 nan 0.000 0.465 65 N N 1.097 119.767 118.700 -0.049 0.000 2.422 65 N HA 0.276 5.009 4.740 -0.011 0.000 0.266 65 N C -0.371 175.079 175.510 -0.100 0.000 1.007 65 N CA 0.020 53.032 53.050 -0.062 0.000 0.941 65 N CB 1.226 39.686 38.487 -0.046 0.000 1.115 65 N HN 0.932 nan 8.380 nan 0.000 0.492 66 D N 2.706 123.063 120.400 -0.071 0.000 2.433 66 D HA 0.154 4.787 4.640 -0.011 0.000 0.211 66 D C 1.124 177.417 176.300 -0.010 0.000 1.114 66 D CA 0.311 54.278 54.000 -0.055 0.000 0.837 66 D CB -0.093 40.716 40.800 0.015 0.000 0.984 66 D HN 0.783 nan 8.370 nan 0.000 0.505 67 G N 1.991 110.779 108.800 -0.019 0.000 2.184 67 G HA2 -0.376 3.578 3.960 -0.011 0.000 0.264 67 G HA3 -0.376 3.578 3.960 -0.011 0.000 0.264 67 G C 0.840 175.735 174.900 -0.008 0.000 0.975 67 G CA 0.491 45.582 45.100 -0.015 0.000 0.642 67 G HN 0.662 nan 8.290 nan 0.000 0.536 68 R N -1.056 119.445 120.500 0.002 0.000 2.615 68 R HA 0.417 4.750 4.340 -0.011 0.000 0.448 68 R C -0.343 175.952 176.300 -0.008 0.000 1.009 68 R CA 0.193 56.294 56.100 0.001 0.000 1.111 68 R CB -0.045 30.266 30.300 0.018 0.000 1.461 68 R HN 0.131 nan 8.270 nan 0.000 0.587 69 T N 3.120 117.658 114.554 -0.027 0.000 3.253 69 T HA 0.328 4.671 4.350 -0.011 0.000 0.391 69 T C -2.635 172.011 174.700 -0.089 0.000 1.527 69 T CA -1.551 60.514 62.100 -0.058 0.000 1.268 69 T CB 1.359 70.189 68.868 -0.062 0.000 1.126 69 T HN 0.063 nan 8.240 nan 0.000 0.620 70 P HA 0.300 nan 4.420 nan 0.000 0.267 70 P C 1.110 178.344 177.300 -0.110 0.000 1.205 70 P CA 0.752 63.805 63.100 -0.078 0.000 0.765 70 P CB 0.439 32.104 31.700 -0.058 0.000 0.828 71 G N 1.816 110.547 108.800 -0.115 0.000 2.176 71 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.253 71 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.253 71 G C 0.410 175.180 174.900 -0.218 0.000 0.979 71 G CA 0.266 45.281 45.100 -0.141 0.000 0.641 71 G HN 0.803 nan 8.290 nan 0.000 0.530 72 S N -0.117 115.444 115.700 -0.232 0.000 2.645 72 S HA 0.830 5.293 4.470 -0.011 0.000 0.266 72 S C 0.614 175.056 174.600 -0.263 0.000 1.258 72 S CA -0.482 57.515 58.200 -0.337 0.000 0.990 72 S CB 1.710 64.737 63.200 -0.289 0.000 0.967 72 S HN 0.501 nan 8.310 nan 0.000 0.556 73 R N 0.586 120.903 120.500 -0.304 0.000 2.797 73 R HA 0.442 4.776 4.340 -0.011 0.000 0.251 73 R C -0.520 175.712 176.300 -0.115 0.000 1.107 73 R CA -0.672 55.331 56.100 -0.160 0.000 1.084 73 R CB 0.265 30.512 30.300 -0.090 0.000 1.205 73 R HN 0.931 nan 8.270 nan 0.000 0.515 74 N N 0.906 119.576 118.700 -0.049 0.000 2.733 74 N HA 0.152 4.886 4.740 -0.011 0.000 0.271 74 N C 0.285 175.825 175.510 0.050 0.000 1.720 74 N CA -0.008 53.044 53.050 0.004 0.000 0.803 74 N CB 0.446 38.931 38.487 -0.003 0.000 1.208 74 N HN 0.369 nan 8.380 nan 0.000 0.498 75 L N -0.246 121.020 121.223 0.072 0.000 2.291 75 L HA -0.000 4.333 4.340 -0.011 0.000 0.214 75 L C 1.631 178.641 176.870 0.234 0.000 1.120 75 L CA 0.731 55.649 54.840 0.129 0.000 0.799 75 L CB -0.075 42.019 42.059 0.059 0.000 0.925 75 L HN 0.569 nan 8.230 nan 0.000 0.446 76 c N 0.134 118.902 118.600 0.281 0.000 2.562 76 c HA 0.093 4.656 4.570 -0.011 0.000 0.266 76 c C 0.936 175.089 174.090 0.107 0.000 1.382 76 c CA -0.584 55.864 56.329 0.199 0.000 1.742 76 c CB -1.448 41.183 42.510 0.201 0.000 1.812 76 c HN 0.630 nan 8.230 nan 0.000 0.559 77 N N 1.457 120.209 118.700 0.086 0.000 2.725 77 N HA -0.187 4.546 4.740 -0.011 0.000 0.251 77 N C -0.598 174.929 175.510 0.029 0.000 1.031 77 N CA 1.535 54.613 53.050 0.046 0.000 0.720 77 N CB -1.573 36.939 38.487 0.041 0.000 0.930 77 N HN 0.779 nan 8.380 nan 0.000 0.543 78 I N -4.395 116.190 120.570 0.025 0.000 2.894 78 I HA 0.646 4.810 4.170 -0.011 0.000 0.302 78 I C -2.750 173.352 176.117 -0.026 0.000 1.188 78 I CA -2.416 58.885 61.300 0.002 0.000 1.014 78 I CB 2.926 40.929 38.000 0.006 0.000 1.242 78 I HN -0.305 nan 8.210 nan 0.000 0.430 79 P HA 0.155 nan 4.420 nan 0.000 0.271 79 P C 0.504 177.713 177.300 -0.152 0.000 1.216 79 P CA -0.193 62.853 63.100 -0.090 0.000 0.771 79 P CB 1.102 32.759 31.700 -0.072 0.000 0.864 80 c N 1.716 120.146 118.600 -0.284 0.000 2.411 80 c HA -0.144 4.419 4.570 -0.011 0.000 0.279 80 c C 2.931 176.750 174.090 -0.450 0.000 1.288 80 c CA 1.781 57.781 56.329 -0.549 0.000 1.764 80 c CB -1.890 39.844 42.510 -1.294 0.000 1.974 80 c HN 0.719 nan 8.230 nan 0.000 0.498 81 S N 2.059 117.588 115.700 -0.285 0.000 2.420 81 S HA -0.179 4.284 4.470 -0.011 0.000 0.237 81 S C 1.899 176.468 174.600 -0.051 0.000 1.023 81 S CA 1.480 59.614 58.200 -0.110 0.000 0.991 81 S CB -0.535 62.632 63.200 -0.056 0.000 0.792 81 S HN 0.670 nan 8.310 nan 0.000 0.488 82 A N 1.623 124.407 122.820 -0.061 0.000 2.070 82 A HA 0.203 4.516 4.320 -0.011 0.000 0.220 82 A C 2.121 179.700 177.584 -0.008 0.000 1.159 82 A CA 1.133 53.155 52.037 -0.026 0.000 0.656 82 A CB -0.730 18.254 19.000 -0.026 0.000 0.800 82 A HN 0.602 nan 8.150 nan 0.000 0.453 83 L N -0.799 120.419 121.223 -0.009 0.000 2.599 83 L HA 0.088 4.421 4.340 -0.011 0.000 0.230 83 L C 1.341 178.261 176.870 0.084 0.000 1.141 83 L CA 0.154 55.019 54.840 0.041 0.000 0.877 83 L CB -0.132 41.972 42.059 0.075 0.000 1.009 83 L HN 0.347 nan 8.230 nan 0.000 0.447 84 L N -1.828 119.443 121.223 0.079 0.000 2.693 84 L HA 0.162 4.495 4.340 -0.011 0.000 0.235 84 L C 1.284 178.200 176.870 0.078 0.000 1.127 84 L CA -0.155 54.746 54.840 0.103 0.000 0.914 84 L CB 0.296 42.428 42.059 0.122 0.000 1.193 84 L HN 0.066 nan 8.230 nan 0.000 0.502 85 S N 0.119 115.852 115.700 0.056 0.000 2.573 85 S HA -0.025 4.438 4.470 -0.011 0.000 0.277 85 S C 1.598 176.239 174.600 0.069 0.000 1.346 85 S CA 0.265 58.493 58.200 0.047 0.000 1.034 85 S CB 1.059 64.276 63.200 0.029 0.000 0.879 85 S HN 0.416 nan 8.310 nan 0.000 0.528 86 S N 2.147 117.880 115.700 0.056 0.000 2.419 86 S HA -0.116 4.348 4.470 -0.011 0.000 0.233 86 S C 0.522 175.189 174.600 0.111 0.000 1.016 86 S CA 0.852 59.089 58.200 0.063 0.000 0.974 86 S CB -0.421 62.776 63.200 -0.004 0.000 0.786 86 S HN 0.818 nan 8.310 nan 0.000 0.492 87 D N 1.920 122.364 120.400 0.073 0.000 2.325 87 D HA 0.162 4.796 4.640 -0.011 0.000 0.251 87 D C 0.998 177.298 176.300 0.001 0.000 1.196 87 D CA -0.662 53.376 54.000 0.063 0.000 0.866 87 D CB 0.677 41.504 40.800 0.045 0.000 1.101 87 D HN 0.486 nan 8.370 nan 0.000 0.476 88 I N 0.906 121.425 120.570 -0.086 0.000 3.646 88 I HA 0.008 4.172 4.170 -0.011 0.000 0.301 88 I C 1.187 177.089 176.117 -0.359 0.000 1.276 88 I CA -0.246 60.919 61.300 -0.225 0.000 1.254 88 I CB -0.206 37.594 38.000 -0.332 0.000 1.020 88 I HN 0.106 nan 8.210 nan 0.000 0.473 89 T N 1.983 116.345 114.554 -0.320 0.000 2.635 89 T HA -0.252 4.092 4.350 -0.011 0.000 0.267 89 T C 2.166 176.785 174.700 -0.134 0.000 1.040 89 T CA 2.269 64.242 62.100 -0.212 0.000 1.156 89 T CB -0.327 68.548 68.868 0.012 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.430 90 A N 1.172 123.942 122.820 -0.083 0.000 1.902 90 A HA -0.114 4.200 4.320 -0.011 0.000 0.217 90 A C 2.643 180.184 177.584 -0.071 0.000 1.181 90 A CA 2.110 54.114 52.037 -0.056 0.000 0.623 90 A CB -0.942 18.042 19.000 -0.028 0.000 0.818 90 A HN 0.450 nan 8.150 nan 0.000 0.443 91 S N -0.572 115.077 115.700 -0.086 0.000 2.368 91 S HA -0.128 4.335 4.470 -0.011 0.000 0.225 91 S C 1.908 176.420 174.600 -0.147 0.000 1.030 91 S CA 1.418 59.571 58.200 -0.079 0.000 0.999 91 S CB -0.453 62.708 63.200 -0.065 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.683 122.456 119.914 -0.236 0.000 2.261 92 V HA -0.221 3.892 4.120 -0.011 0.000 0.246 92 V C 1.909 177.824 176.094 -0.298 0.000 1.047 92 V CA 1.798 63.901 62.300 -0.328 0.000 1.015 92 V CB -0.953 30.648 31.823 -0.370 0.000 0.642 92 V HN 0.518 nan 8.190 nan 0.000 0.446 93 N N -0.886 117.692 118.700 -0.202 0.000 2.104 93 N HA -0.245 4.488 4.740 -0.011 0.000 0.190 93 N C 1.919 177.343 175.510 -0.144 0.000 1.024 93 N CA 1.594 54.546 53.050 -0.163 0.000 0.853 93 N CB -0.306 38.130 38.487 -0.085 0.000 1.008 93 N HN 0.527 nan 8.380 nan 0.000 0.424 94 c N 0.918 119.453 118.600 -0.108 0.000 2.453 94 c HA 0.096 4.659 4.570 -0.011 0.000 0.277 94 c C 2.940 176.935 174.090 -0.158 0.000 1.262 94 c CA 0.857 57.134 56.329 -0.087 0.000 1.718 94 c CB -1.170 41.327 42.510 -0.021 0.000 2.031 94 c HN 0.477 nan 8.230 nan 0.000 0.480 95 A N 0.478 123.235 122.820 -0.106 0.000 1.917 95 A HA -0.241 4.072 4.320 -0.011 0.000 0.219 95 A C 2.187 179.738 177.584 -0.055 0.000 1.182 95 A CA 2.079 54.140 52.037 0.040 0.000 0.633 95 A CB -0.649 18.340 19.000 -0.019 0.000 0.819 95 A HN 0.776 nan 8.150 nan 0.000 0.448 96 K N -0.305 119.909 120.400 -0.310 0.000 2.103 96 K HA -0.158 4.155 4.320 -0.011 0.000 0.207 96 K C 2.078 178.642 176.600 -0.060 0.000 1.048 96 K CA 1.694 57.731 56.287 -0.418 0.000 0.930 96 K CB -0.170 31.871 32.500 -0.766 0.000 0.716 96 K HN 0.481 nan 8.250 nan 0.000 0.444 97 K N 0.655 120.998 120.400 -0.094 0.000 2.057 97 K HA -0.080 4.233 4.320 -0.011 0.000 0.206 97 K C 2.125 178.632 176.600 -0.155 0.000 1.050 97 K CA 1.197 57.461 56.287 -0.038 0.000 0.935 97 K CB -0.139 32.366 32.500 0.009 0.000 0.715 97 K HN 0.088 nan 8.250 nan 0.000 0.439 98 I N 0.506 120.798 120.570 -0.462 0.000 2.179 98 I HA -0.250 3.914 4.170 -0.011 0.000 0.242 98 I C 2.300 178.262 176.117 -0.259 0.000 1.088 98 I CA 0.968 61.798 61.300 -0.783 0.000 1.357 98 I CB -0.206 37.110 38.000 -1.140 0.000 1.051 98 I HN -0.020 nan 8.210 nan 0.000 0.409 99 V N -0.269 119.670 119.914 0.041 0.000 3.141 99 V HA -0.145 3.968 4.120 -0.011 0.000 0.265 99 V C 2.084 178.283 176.094 0.176 0.000 1.126 99 V CA 1.749 64.161 62.300 0.186 0.000 1.141 99 V CB -0.083 32.001 31.823 0.435 0.000 0.743 99 V HN 0.361 nan 8.190 nan 0.000 0.492 100 S N -0.399 115.398 115.700 0.161 0.000 2.558 100 S HA -0.066 4.398 4.470 -0.011 0.000 0.217 100 S C 1.455 176.112 174.600 0.095 0.000 0.975 100 S CA 0.842 59.130 58.200 0.146 0.000 0.912 100 S CB -0.105 63.197 63.200 0.170 0.000 0.776 100 S HN 0.804 nan 8.310 nan 0.000 0.526 101 D N 0.658 121.100 120.400 0.071 0.000 2.312 101 D HA 0.080 4.713 4.640 -0.011 0.000 0.211 101 D C 1.430 177.755 176.300 0.043 0.000 0.964 101 D CA 1.224 55.276 54.000 0.088 0.000 0.877 101 D CB -0.045 40.852 40.800 0.163 0.000 0.924 101 D HN 0.417 nan 8.370 nan 0.000 0.515 102 G N -0.496 108.326 108.800 0.037 0.000 3.134 102 G HA2 -0.200 3.754 3.960 -0.011 0.000 0.195 102 G HA3 -0.200 3.754 3.960 -0.011 0.000 0.195 102 G C 0.817 175.736 174.900 0.032 0.000 1.054 102 G CA -0.036 45.081 45.100 0.028 0.000 0.828 102 G HN 0.215 nan 8.290 nan 0.000 0.462 103 N N 1.954 120.665 118.700 0.018 0.000 2.235 103 N HA 0.369 5.102 4.740 -0.011 0.000 0.209 103 N C 1.486 177.023 175.510 0.046 0.000 1.122 103 N CA 1.263 54.333 53.050 0.033 0.000 0.845 103 N CB 1.188 39.685 38.487 0.017 0.000 1.004 103 N HN 1.193 nan 8.380 nan 0.000 0.499 104 G N 2.038 110.866 108.800 0.046 0.000 2.566 104 G HA2 -0.353 3.601 3.960 -0.011 0.000 0.280 104 G HA3 -0.353 3.601 3.960 -0.011 0.000 0.280 104 G C 0.793 175.581 174.900 -0.186 0.000 1.225 104 G CA 0.295 45.420 45.100 0.041 0.000 0.966 104 G HN 0.246 nan 8.290 nan 0.000 0.560 105 M N 1.556 120.778 119.600 -0.630 0.000 2.659 105 M HA 0.021 4.494 4.480 -0.011 0.000 0.243 105 M C 2.050 178.223 176.300 -0.212 0.000 1.111 105 M CA 0.629 55.423 55.300 -0.843 0.000 1.070 105 M CB -0.402 30.728 32.600 -2.449 0.000 1.525 105 M HN 0.481 nan 8.290 nan 0.000 0.517 106 N N 1.187 119.918 118.700 0.051 0.000 2.443 106 N HA -0.096 4.637 4.740 -0.011 0.000 0.184 106 N C 1.671 177.256 175.510 0.126 0.000 1.037 106 N CA 1.185 54.401 53.050 0.276 0.000 0.896 106 N CB -0.078 38.545 38.487 0.225 0.000 0.959 106 N HN 0.364 nan 8.380 nan 0.000 0.442 107 A N 0.534 123.322 122.820 -0.054 0.000 2.024 107 A HA -0.130 4.183 4.320 -0.011 0.000 0.220 107 A C 0.704 178.104 177.584 -0.307 0.000 1.164 107 A CA 0.669 52.543 52.037 -0.271 0.000 0.643 107 A CB -0.298 18.339 19.000 -0.605 0.000 0.806 107 A HN 0.316 nan 8.150 nan 0.000 0.451 108 W N 0.349 121.654 121.300 0.007 0.000 2.317 108 W HA 0.380 5.033 4.660 -0.011 0.000 0.327 108 W C 0.676 177.276 176.519 0.135 0.000 1.036 108 W CA -0.897 56.481 57.345 0.056 0.000 1.419 108 W CB 0.787 30.255 29.460 0.013 0.000 1.253 108 W HN -0.003 nan 8.180 nan 0.000 0.392 109 V N 3.705 123.760 119.914 0.235 0.000 2.324 109 V HA -0.363 3.751 4.120 -0.011 0.000 0.250 109 V C 2.345 178.535 176.094 0.160 0.000 1.060 109 V CA 2.768 65.167 62.300 0.166 0.000 1.042 109 V CB -1.014 30.868 31.823 0.099 0.000 0.650 109 V HN 0.674 nan 8.190 nan 0.000 0.450 110 A N -1.172 121.761 122.820 0.188 0.000 1.933 110 A HA -0.285 4.029 4.320 -0.011 0.000 0.218 110 A C 1.944 179.609 177.584 0.135 0.000 1.175 110 A CA 1.957 54.071 52.037 0.129 0.000 0.628 110 A CB -0.874 18.223 19.000 0.162 0.000 0.814 110 A HN 0.762 nan 8.150 nan 0.000 0.444 111 W N 0.539 121.879 121.300 0.067 0.000 2.355 111 W HA -0.159 4.494 4.660 -0.012 0.000 0.309 111 W C 2.404 178.930 176.519 0.011 0.000 1.206 111 W CA 1.959 59.305 57.345 0.002 0.000 1.284 111 W CB -0.195 29.226 29.460 -0.065 0.000 1.145 111 W HN 0.287 nan 8.180 nan 0.000 0.502 112 R N 0.168 120.739 120.500 0.118 0.000 2.081 112 R HA -0.175 4.158 4.340 -0.011 0.000 0.235 112 R C 1.635 177.795 176.300 -0.233 0.000 1.131 112 R CA 1.888 57.914 56.100 -0.123 0.000 0.960 112 R CB -0.552 29.820 30.300 0.120 0.000 0.856 112 R HN 0.159 nan 8.270 nan 0.000 0.436 113 N N -0.111 118.507 118.700 -0.137 0.000 2.424 113 N HA -0.004 4.729 4.740 -0.011 0.000 0.178 113 N C 0.757 176.139 175.510 -0.213 0.000 1.060 113 N CA 0.728 53.689 53.050 -0.149 0.000 0.901 113 N CB 0.409 38.838 38.487 -0.097 0.000 0.979 113 N HN 0.286 nan 8.380 nan 0.000 0.451 114 R N -1.769 118.577 120.500 -0.258 0.000 2.556 114 R HA 0.331 4.664 4.340 -0.011 0.000 0.276 114 R C 0.784 176.977 176.300 -0.178 0.000 0.931 114 R CA 0.016 55.933 56.100 -0.306 0.000 1.061 114 R CB 0.519 30.454 30.300 -0.609 0.000 1.432 114 R HN 0.101 nan 8.270 nan 0.000 0.547 115 c N 0.412 118.823 118.600 -0.315 0.000 2.426 115 c HA 0.194 4.757 4.570 -0.011 0.000 0.436 115 c C 0.934 174.705 174.090 -0.531 0.000 1.380 115 c CA -0.377 55.754 56.329 -0.329 0.000 2.446 115 c CB 0.185 42.468 42.510 -0.378 0.000 2.794 115 c HN 0.244 nan 8.230 nan 0.000 0.559 116 K N 1.318 121.080 120.400 -1.064 0.000 2.484 116 K HA 0.320 4.633 4.320 -0.011 0.000 0.280 116 K C 1.065 177.442 176.600 -0.372 0.000 1.013 116 K CA 1.272 57.005 56.287 -0.925 0.000 1.029 116 K CB -0.122 31.600 32.500 -1.296 0.000 0.902 116 K HN 0.675 nan 8.250 nan 0.000 0.481 117 G N 2.480 111.170 108.800 -0.182 0.000 2.162 117 G HA2 -0.287 3.667 3.960 -0.011 0.000 0.260 117 G HA3 -0.287 3.667 3.960 -0.011 0.000 0.260 117 G C 0.124 174.992 174.900 -0.052 0.000 0.976 117 G CA 0.738 45.786 45.100 -0.087 0.000 0.655 117 G HN 0.878 nan 8.290 nan 0.000 0.533 118 T N -2.752 111.779 114.554 -0.038 0.000 2.938 118 T HA 0.568 4.912 4.350 -0.011 0.000 0.285 118 T C -0.183 174.557 174.700 0.067 0.000 1.028 118 T CA 0.172 62.285 62.100 0.022 0.000 1.005 118 T CB 2.121 71.025 68.868 0.060 0.000 1.157 118 T HN 0.074 nan 8.240 nan 0.000 0.550 119 D N 1.374 121.820 120.400 0.077 0.000 2.498 119 D HA 0.114 4.747 4.640 -0.011 0.000 0.229 119 D C 1.606 177.996 176.300 0.149 0.000 1.188 119 D CA -0.405 53.643 54.000 0.081 0.000 1.028 119 D CB -0.298 40.524 40.800 0.035 0.000 1.087 119 D HN 0.519 nan 8.370 nan 0.000 0.510 120 V N 1.292 121.331 119.914 0.208 0.000 2.809 120 V HA -0.138 3.976 4.120 -0.011 0.000 0.256 120 V C 2.055 178.346 176.094 0.328 0.000 1.080 120 V CA 0.868 63.383 62.300 0.359 0.000 1.102 120 V CB -0.422 31.582 31.823 0.301 0.000 0.705 120 V HN 0.396 nan 8.190 nan 0.000 0.475 121 Q N 1.411 121.323 119.800 0.187 0.000 2.234 121 Q HA -0.191 4.143 4.340 -0.011 0.000 0.206 121 Q C 2.215 178.273 176.000 0.097 0.000 0.980 121 Q CA 2.146 58.033 55.803 0.139 0.000 0.869 121 Q CB -0.435 28.356 28.738 0.088 0.000 0.912 121 Q HN 0.750 nan 8.270 nan 0.000 0.436 122 A N -0.419 122.417 122.820 0.027 0.000 2.032 122 A HA -0.192 4.122 4.320 -0.011 0.000 0.221 122 A C 1.626 179.083 177.584 -0.211 0.000 1.165 122 A CA 1.316 53.273 52.037 -0.134 0.000 0.645 122 A CB -1.189 17.659 19.000 -0.254 0.000 0.807 122 A HN 0.573 nan 8.150 nan 0.000 0.453 123 W N -0.137 121.199 121.300 0.059 0.000 2.595 123 W HA 0.091 4.743 4.660 -0.013 0.000 0.257 123 W C 1.680 178.230 176.519 0.052 0.000 1.267 123 W CA 0.886 58.270 57.345 0.065 0.000 1.300 123 W CB -0.106 29.401 29.460 0.079 0.000 1.120 123 W HN 0.529 nan 8.180 nan 0.000 0.618 124 I N -2.455 118.236 120.570 0.202 0.000 4.082 124 I HA 0.318 4.481 4.170 -0.011 0.000 0.337 124 I C 1.045 177.201 176.117 0.064 0.000 1.352 124 I CA -0.561 60.817 61.300 0.130 0.000 1.097 124 I CB -0.299 37.778 38.000 0.129 0.000 1.048 124 I HN -0.329 nan 8.210 nan 0.000 0.393 125 R N 2.283 122.802 120.500 0.031 0.000 2.538 125 R HA 0.222 4.555 4.340 -0.011 0.000 0.282 125 R C 1.337 177.638 176.300 0.002 0.000 1.009 125 R CA 1.520 57.621 56.100 0.003 0.000 1.063 125 R CB 0.207 30.486 30.300 -0.035 0.000 0.945 125 R HN 0.619 nan 8.270 nan 0.000 0.414 126 G N 2.787 111.590 108.800 0.005 0.000 2.212 126 G HA2 -0.323 3.631 3.960 -0.011 0.000 0.266 126 G HA3 -0.323 3.631 3.960 -0.011 0.000 0.266 126 G C 0.132 175.038 174.900 0.011 0.000 0.978 126 G CA 0.219 45.322 45.100 0.005 0.000 0.632 126 G HN 0.683 nan 8.290 nan 0.000 0.537 127 c N 1.265 119.877 118.600 0.019 0.000 2.593 127 c HA 0.536 5.099 4.570 -0.011 0.000 0.409 127 c C 1.307 175.407 174.090 0.018 0.000 1.304 127 c CA -0.663 55.679 56.329 0.020 0.000 2.007 127 c CB 0.497 43.024 42.510 0.028 0.000 2.614 127 c HN 0.552 nan 8.230 nan 0.000 0.585 128 R N 2.407 122.916 120.500 0.014 0.000 2.291 128 R HA 0.415 4.748 4.340 -0.011 0.000 0.333 128 R C -0.797 175.511 176.300 0.014 0.000 1.082 128 R CA -0.048 56.059 56.100 0.012 0.000 0.948 128 R CB -0.113 30.193 30.300 0.009 0.000 1.009 128 R HN 0.565 nan 8.270 nan 0.000 0.460 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502