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 3a92_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 0.000 176.621 176.600 0.035 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.270 125.188 119.914 0.008 0.000 2.333 2 V HA 0.395 4.513 4.120 -0.003 0.000 0.274 2 V C -0.231 175.899 176.094 0.061 0.000 1.028 2 V CA -0.498 61.867 62.300 0.108 0.000 0.851 2 V CB 0.124 32.006 31.823 0.099 0.000 1.000 2 V HN 0.544 nan 8.190 nan 0.000 0.456 3 F N 2.692 122.677 119.950 0.058 0.000 2.418 3 F HA 0.529 5.052 4.527 -0.006 0.000 0.341 3 F C 1.367 177.132 175.800 -0.058 0.000 1.120 3 F CA 0.493 58.473 58.000 -0.034 0.000 1.232 3 F CB 0.767 39.691 39.000 -0.126 0.000 1.175 3 F HN 0.550 nan 8.300 nan 0.000 0.569 4 G N 2.078 110.925 108.800 0.079 0.000 2.569 4 G HA2 0.155 4.114 3.960 -0.003 0.000 0.249 4 G HA3 0.155 4.114 3.960 -0.003 0.000 0.249 4 G C 0.856 175.645 174.900 -0.186 0.000 1.216 4 G CA -0.536 44.570 45.100 0.010 0.000 0.845 4 G HN 0.803 nan 8.290 nan 0.000 0.568 5 R N 0.268 120.634 120.500 -0.224 0.000 2.097 5 R HA -0.156 4.183 4.340 -0.003 0.000 0.236 5 R C 2.375 178.547 176.300 -0.213 0.000 1.135 5 R CA 2.304 58.177 56.100 -0.379 0.000 0.934 5 R CB -0.711 29.620 30.300 0.051 0.000 0.846 5 R HN 0.548 nan 8.270 nan 0.000 0.431 6 c N 0.587 119.148 118.600 -0.066 0.000 2.435 6 c HA -0.017 4.552 4.570 -0.003 0.000 0.279 6 c C 2.532 176.609 174.090 -0.022 0.000 1.321 6 c CA 0.642 56.955 56.329 -0.027 0.000 1.752 6 c CB -0.808 41.704 42.510 0.003 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.635 120.836 120.200 0.001 0.000 2.051 7 E HA -0.238 4.110 4.350 -0.003 0.000 0.192 7 E C 2.049 178.717 176.600 0.113 0.000 0.991 7 E CA 1.120 57.574 56.400 0.090 0.000 0.799 7 E CB -0.164 29.620 29.700 0.140 0.000 0.748 7 E HN 0.507 nan 8.360 nan 0.000 0.449 8 L N 0.810 122.014 121.223 -0.032 0.000 2.056 8 L HA -0.046 4.292 4.340 -0.003 0.000 0.207 8 L C 2.270 178.992 176.870 -0.247 0.000 1.078 8 L CA 2.041 56.671 54.840 -0.350 0.000 0.749 8 L CB -0.704 40.985 42.059 -0.616 0.000 0.901 8 L HN 0.166 nan 8.230 nan 0.000 0.433 9 A N -0.349 122.375 122.820 -0.159 0.000 1.883 9 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 9 A C 2.459 180.015 177.584 -0.047 0.000 1.186 9 A CA 2.087 54.080 52.037 -0.072 0.000 0.624 9 A CB -1.231 17.761 19.000 -0.014 0.000 0.822 9 A HN 0.572 nan 8.150 nan 0.000 0.444 10 A N -0.352 122.452 122.820 -0.027 0.000 1.902 10 A HA 0.183 4.501 4.320 -0.003 0.000 0.217 10 A C 2.510 180.093 177.584 -0.001 0.000 1.181 10 A CA 2.092 54.126 52.037 -0.005 0.000 0.623 10 A CB -0.998 18.011 19.000 0.015 0.000 0.818 10 A HN 1.084 nan 8.150 nan 0.000 0.443 11 A N -0.648 122.174 122.820 0.003 0.000 1.898 11 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 11 A C 2.255 179.861 177.584 0.036 0.000 1.181 11 A CA 1.753 53.821 52.037 0.051 0.000 0.620 11 A CB -0.521 18.496 19.000 0.028 0.000 0.819 11 A HN 0.524 nan 8.150 nan 0.000 0.442 12 M N -0.929 118.608 119.600 -0.104 0.000 2.117 12 M HA -0.153 4.325 4.480 -0.003 0.000 0.262 12 M C 2.281 178.517 176.300 -0.106 0.000 1.065 12 M CA 2.004 57.210 55.300 -0.158 0.000 1.114 12 M CB -0.265 32.211 32.600 -0.207 0.000 1.361 12 M HN 0.480 nan 8.290 nan 0.000 0.408 13 K N 0.505 120.869 120.400 -0.061 0.000 2.026 13 K HA -0.202 4.116 4.320 -0.003 0.000 0.208 13 K C 2.114 178.684 176.600 -0.051 0.000 1.048 13 K CA 1.464 57.726 56.287 -0.042 0.000 0.929 13 K CB -0.118 32.372 32.500 -0.016 0.000 0.713 13 K HN 0.149 nan 8.250 nan 0.000 0.439 14 R N -0.358 120.108 120.500 -0.056 0.000 2.120 14 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 14 R C 1.413 177.586 176.300 -0.212 0.000 1.123 14 R CA 1.506 57.530 56.100 -0.127 0.000 0.975 14 R CB -0.127 30.079 30.300 -0.156 0.000 0.866 14 R HN 0.416 nan 8.270 nan 0.000 0.446 15 H N -1.283 117.716 119.070 -0.118 0.000 2.533 15 H HA 0.129 4.683 4.556 -0.004 0.000 0.271 15 H C 0.725 175.943 175.328 -0.184 0.000 1.000 15 H CA 0.842 56.801 56.048 -0.149 0.000 1.149 15 H CB 0.865 30.516 29.762 -0.185 0.000 1.375 15 H HN 0.585 nan 8.280 nan 0.000 0.582 16 G N 1.075 109.830 108.800 -0.075 0.000 2.132 16 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.228 16 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.228 16 G C 1.018 175.854 174.900 -0.108 0.000 1.000 16 G CA 0.247 45.309 45.100 -0.063 0.000 0.693 16 G HN 0.408 nan 8.290 nan 0.000 0.515 17 L N -0.063 121.011 121.223 -0.248 0.000 2.341 17 L HA 0.154 4.492 4.340 -0.003 0.000 0.214 17 L C 1.302 178.082 176.870 -0.150 0.000 1.115 17 L CA 0.329 54.887 54.840 -0.470 0.000 0.820 17 L CB -0.019 41.452 42.059 -0.980 0.000 0.944 17 L HN 0.257 nan 8.230 nan 0.000 0.452 18 D N 1.144 121.540 120.400 -0.006 0.000 2.389 18 D HA -0.051 4.587 4.640 -0.003 0.000 0.263 18 D C 0.415 176.818 176.300 0.173 0.000 1.255 18 D CA 0.541 54.617 54.000 0.126 0.000 0.914 18 D CB 0.063 40.911 40.800 0.080 0.000 1.116 18 D HN 0.121 nan 8.370 nan 0.000 0.502 19 N N 1.628 120.487 118.700 0.265 0.000 2.800 19 N HA -0.306 4.432 4.740 -0.003 0.000 0.250 19 N C -0.816 174.832 175.510 0.230 0.000 1.078 19 N CA 0.382 53.563 53.050 0.220 0.000 0.804 19 N CB -1.629 36.924 38.487 0.110 0.000 1.135 19 N HN 0.486 nan 8.380 nan 0.000 0.565 20 Y N 1.821 122.255 120.300 0.223 0.000 2.544 20 Y HA 0.066 4.616 4.550 -0.000 0.000 0.330 20 Y C 1.124 177.221 175.900 0.329 0.000 1.136 20 Y CA 0.229 58.440 58.100 0.185 0.000 1.417 20 Y CB 0.414 38.900 38.460 0.043 0.000 1.229 20 Y HN 0.046 nan 8.280 nan 0.000 0.532 21 R N 3.833 124.194 120.500 -0.232 0.000 3.741 21 R HA -0.234 4.104 4.340 -0.003 0.000 0.292 21 R C 0.995 177.316 176.300 0.034 0.000 1.176 21 R CA 1.070 57.162 56.100 -0.014 0.000 0.794 21 R CB -2.172 28.260 30.300 0.219 0.000 1.213 21 R HN 1.405 nan 8.270 nan 0.000 0.494 22 G N -1.460 107.334 108.800 -0.010 0.000 2.157 22 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.248 22 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.248 22 G C -0.237 174.539 174.900 -0.207 0.000 0.979 22 G CA 0.404 45.424 45.100 -0.134 0.000 0.650 22 G HN 0.373 nan 8.290 nan 0.000 0.529 23 Y N 2.464 122.837 120.300 0.122 0.000 2.404 23 Y HA 0.518 5.066 4.550 -0.002 0.000 0.344 23 Y C 1.288 177.301 175.900 0.190 0.000 0.970 23 Y CA -0.234 57.898 58.100 0.054 0.000 1.180 23 Y CB 1.054 39.384 38.460 -0.217 0.000 1.138 23 Y HN 0.387 nan 8.280 nan 0.000 0.510 24 S N 2.420 118.256 115.700 0.227 0.000 2.569 24 S HA -0.055 4.413 4.470 -0.003 0.000 0.274 24 S C 1.219 176.012 174.600 0.321 0.000 1.353 24 S CA -0.712 57.628 58.200 0.234 0.000 1.023 24 S CB 0.700 63.996 63.200 0.160 0.000 0.876 24 S HN 0.770 nan 8.310 nan 0.000 0.540 25 L N 2.909 124.310 121.223 0.296 0.000 2.043 25 L HA 0.039 4.377 4.340 -0.003 0.000 0.212 25 L C 2.467 179.500 176.870 0.271 0.000 1.075 25 L CA 2.509 57.535 54.840 0.310 0.000 0.752 25 L CB -1.527 40.638 42.059 0.176 0.000 0.891 25 L HN 1.012 nan 8.230 nan 0.000 0.432 26 G N -0.928 108.011 108.800 0.231 0.000 2.450 26 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.220 26 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.220 26 G C 1.499 176.515 174.900 0.193 0.000 1.130 26 G CA 0.870 46.125 45.100 0.258 0.000 0.760 26 G HN 0.490 nan 8.290 nan 0.000 0.557 27 N N 0.197 118.985 118.700 0.145 0.000 2.120 27 N HA -0.119 4.619 4.740 -0.003 0.000 0.188 27 N C 1.999 177.387 175.510 -0.203 0.000 1.024 27 N CA 1.274 54.355 53.050 0.052 0.000 0.852 27 N CB -0.292 38.187 38.487 -0.014 0.000 1.003 27 N HN 0.601 nan 8.380 nan 0.000 0.424 28 W N 1.174 122.421 121.300 -0.088 0.000 2.381 28 W HA -0.045 4.614 4.660 -0.001 0.000 0.301 28 W C 2.388 178.774 176.519 -0.222 0.000 1.205 28 W CA 0.104 57.305 57.345 -0.239 0.000 1.285 28 W CB -0.740 28.589 29.460 -0.219 0.000 1.133 28 W HN -0.194 nan 8.180 nan 0.000 0.521 29 V N -0.323 119.633 119.914 0.071 0.000 2.343 29 V HA -0.347 3.772 4.120 -0.003 0.000 0.247 29 V C 2.193 178.120 176.094 -0.279 0.000 1.051 29 V CA 1.758 64.054 62.300 -0.008 0.000 1.036 29 V CB -1.285 30.595 31.823 0.095 0.000 0.654 29 V HN 0.439 nan 8.190 nan 0.000 0.451 30 c N 0.429 118.695 118.600 -0.557 0.000 2.429 30 c HA -0.124 4.444 4.570 -0.003 0.000 0.277 30 c C 3.093 176.867 174.090 -0.528 0.000 1.262 30 c CA 0.936 56.634 56.329 -1.051 0.000 1.733 30 c CB -1.228 40.892 42.510 -0.650 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.296 122.977 122.820 -0.233 0.000 1.902 31 A HA 0.086 4.404 4.320 -0.003 0.000 0.217 31 A C 2.472 179.929 177.584 -0.213 0.000 1.181 31 A CA 2.283 54.223 52.037 -0.162 0.000 0.623 31 A CB -1.170 17.611 19.000 -0.364 0.000 0.818 31 A HN 0.857 nan 8.150 nan 0.000 0.443 32 A N -0.205 122.491 122.820 -0.208 0.000 1.930 32 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 32 A C 2.043 179.460 177.584 -0.279 0.000 1.175 32 A CA 2.295 54.262 52.037 -0.117 0.000 0.627 32 A CB -0.396 18.631 19.000 0.044 0.000 0.815 32 A HN 0.478 nan 8.150 nan 0.000 0.443 33 K N -0.476 119.561 120.400 -0.607 0.000 2.032 33 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 33 K C 1.242 177.348 176.600 -0.823 0.000 1.048 33 K CA 1.988 57.532 56.287 -1.240 0.000 0.927 33 K CB -0.605 30.870 32.500 -1.707 0.000 0.712 33 K HN 0.372 nan 8.250 nan 0.000 0.441 34 F N 1.038 120.781 119.950 -0.345 0.000 2.569 34 F HA 0.149 4.674 4.527 -0.003 0.000 0.295 34 F C 2.058 177.790 175.800 -0.113 0.000 1.115 34 F CA 0.458 58.342 58.000 -0.194 0.000 1.450 34 F CB -0.089 38.824 39.000 -0.145 0.000 1.107 34 F HN 0.059 nan 8.300 nan 0.000 0.563 35 E N -0.101 120.119 120.200 0.034 0.000 2.072 35 E HA -0.085 4.263 4.350 -0.003 0.000 0.190 35 E C 1.955 178.569 176.600 0.023 0.000 0.982 35 E CA 1.734 58.171 56.400 0.061 0.000 0.803 35 E CB -0.338 29.408 29.700 0.077 0.000 0.755 35 E HN 0.412 nan 8.360 nan 0.000 0.453 36 S N -0.898 114.779 115.700 -0.039 0.000 2.787 36 S HA 0.094 4.562 4.470 -0.003 0.000 0.255 36 S C 0.512 175.072 174.600 -0.066 0.000 1.051 36 S CA 0.137 58.327 58.200 -0.017 0.000 1.124 36 S CB 0.240 63.458 63.200 0.031 0.000 1.104 36 S HN 0.053 nan 8.310 nan 0.000 0.623 37 N N 1.247 119.813 118.700 -0.222 0.000 2.708 37 N HA -0.228 4.510 4.740 -0.003 0.000 0.249 37 N C -0.450 174.939 175.510 -0.201 0.000 1.097 37 N CA 0.957 53.795 53.050 -0.353 0.000 0.710 37 N CB -2.291 36.101 38.487 -0.158 0.000 1.032 37 N HN 0.602 nan 8.380 nan 0.000 0.551 38 F N -3.910 116.027 119.950 -0.021 0.000 2.953 38 F HA -0.259 4.266 4.527 -0.004 0.000 0.292 38 F C 0.790 176.661 175.800 0.118 0.000 0.747 38 F CA 0.593 58.612 58.000 0.032 0.000 1.222 38 F CB -2.120 36.923 39.000 0.072 0.000 1.457 38 F HN 0.371 nan 8.300 nan 0.000 0.383 39 N N 1.073 119.903 118.700 0.217 0.000 2.439 39 N HA 0.256 4.994 4.740 -0.003 0.000 0.249 39 N C 1.259 176.866 175.510 0.162 0.000 1.003 39 N CA 0.705 53.861 53.050 0.176 0.000 0.942 39 N CB 1.239 39.790 38.487 0.106 0.000 1.115 39 N HN 0.245 nan 8.380 nan 0.000 0.505 40 T N 0.883 115.554 114.554 0.195 0.000 2.929 40 T HA -0.147 4.201 4.350 -0.003 0.000 0.271 40 T C 1.008 175.783 174.700 0.125 0.000 1.085 40 T CA 1.255 63.453 62.100 0.164 0.000 1.125 40 T CB -0.065 68.916 68.868 0.188 0.000 0.874 40 T HN 0.581 nan 8.240 nan 0.000 0.494 41 Q N 0.828 120.693 119.800 0.107 0.000 2.403 41 Q HA 0.450 4.788 4.340 -0.003 0.000 0.203 41 Q C 0.853 176.903 176.000 0.083 0.000 0.932 41 Q CA -0.129 55.731 55.803 0.094 0.000 0.945 41 Q CB 0.094 28.876 28.738 0.073 0.000 1.045 41 Q HN 0.710 nan 8.270 nan 0.000 0.511 42 A N 1.934 124.800 122.820 0.077 0.000 2.546 42 A HA 0.225 4.543 4.320 -0.003 0.000 0.243 42 A C 0.432 178.030 177.584 0.022 0.000 1.063 42 A CA 0.382 52.448 52.037 0.047 0.000 0.757 42 A CB 0.053 19.081 19.000 0.046 0.000 0.991 42 A HN 0.236 nan 8.150 nan 0.000 0.503 43 T N 0.150 114.685 114.554 -0.031 0.000 2.909 43 T HA 0.667 5.015 4.350 -0.003 0.000 0.299 43 T C -0.867 173.756 174.700 -0.129 0.000 1.073 43 T CA -0.886 61.125 62.100 -0.149 0.000 0.999 43 T CB 1.597 70.356 68.868 -0.182 0.000 1.098 43 T HN 0.644 nan 8.240 nan 0.000 0.477 44 N N 0.070 118.663 118.700 -0.179 0.000 2.369 44 N HA 0.509 5.248 4.740 -0.003 0.000 0.287 44 N C -1.337 174.100 175.510 -0.122 0.000 1.067 44 N CA -0.664 52.322 53.050 -0.106 0.000 0.888 44 N CB 2.141 40.598 38.487 -0.049 0.000 1.616 44 N HN 0.648 nan 8.380 nan 0.000 0.482 45 R N 1.985 122.434 120.500 -0.084 0.000 2.340 45 R HA 0.402 4.741 4.340 -0.003 0.000 0.300 45 R C -0.456 175.822 176.300 -0.035 0.000 1.069 45 R CA -0.254 55.808 56.100 -0.064 0.000 0.984 45 R CB 0.125 30.400 30.300 -0.043 0.000 1.003 45 R HN 0.561 nan 8.270 nan 0.000 0.459 46 N N 0.803 119.487 118.700 -0.025 0.000 2.476 46 N HA 0.059 4.797 4.740 -0.003 0.000 0.275 46 N C 0.692 176.197 175.510 -0.008 0.000 1.190 46 N CA 0.198 53.243 53.050 -0.008 0.000 0.977 46 N CB 1.321 39.810 38.487 0.003 0.000 1.200 46 N HN 0.734 nan 8.380 nan 0.000 0.515 47 T N -2.294 112.258 114.554 -0.003 0.000 2.803 47 T HA -0.212 4.136 4.350 -0.003 0.000 0.269 47 T C 0.913 175.608 174.700 -0.009 0.000 1.052 47 T CA 1.433 63.531 62.100 -0.005 0.000 1.136 47 T CB -0.283 68.584 68.868 -0.001 0.000 0.864 47 T HN 0.617 nan 8.240 nan 0.000 0.467 48 D N 1.093 121.487 120.400 -0.010 0.000 2.363 48 D HA 0.213 4.851 4.640 -0.003 0.000 0.226 48 D C 1.686 177.970 176.300 -0.026 0.000 1.020 48 D CA 0.709 54.697 54.000 -0.020 0.000 0.892 48 D CB -0.771 40.014 40.800 -0.025 0.000 0.900 48 D HN 0.678 nan 8.370 nan 0.000 0.531 49 G N -0.032 108.757 108.800 -0.020 0.000 2.213 49 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.236 49 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.236 49 G C 0.479 175.371 174.900 -0.013 0.000 0.991 49 G CA 0.395 45.484 45.100 -0.018 0.000 0.629 49 G HN 0.829 nan 8.290 nan 0.000 0.517 50 S N -0.272 115.418 115.700 -0.016 0.000 2.608 50 S HA 0.713 5.181 4.470 -0.003 0.000 0.261 50 S C 0.056 174.661 174.600 0.007 0.000 1.314 50 S CA 0.832 59.034 58.200 0.004 0.000 0.992 50 S CB 1.859 65.056 63.200 -0.005 0.000 0.935 50 S HN 0.763 nan 8.310 nan 0.000 0.564 51 T N 1.208 115.783 114.554 0.035 0.000 2.900 51 T HA 0.497 4.845 4.350 -0.003 0.000 0.295 51 T C -1.625 172.994 174.700 -0.134 0.000 1.044 51 T CA -0.696 61.334 62.100 -0.117 0.000 0.995 51 T CB 1.496 70.216 68.868 -0.247 0.000 1.072 51 T HN 0.620 nan 8.240 nan 0.000 0.473 52 D N 1.243 121.502 120.400 -0.235 0.000 2.168 52 D HA 0.487 5.125 4.640 -0.003 0.000 0.246 52 D C -1.024 175.112 176.300 -0.274 0.000 1.050 52 D CA -0.014 53.935 54.000 -0.085 0.000 0.857 52 D CB 1.005 41.810 40.800 0.008 0.000 1.169 52 D HN 0.407 nan 8.370 nan 0.000 0.453 53 Y N 0.320 120.678 120.300 0.097 0.000 2.391 53 Y HA 0.542 5.098 4.550 0.011 0.000 0.341 53 Y C 1.019 176.970 175.900 0.084 0.000 0.965 53 Y CA -0.478 57.671 58.100 0.081 0.000 1.067 53 Y CB 2.204 40.709 38.460 0.074 0.000 1.199 53 Y HN 0.633 nan 8.280 nan 0.000 0.450 54 G N 1.547 110.472 108.800 0.208 0.000 2.660 54 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.215 54 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.215 54 G C 0.683 175.650 174.900 0.113 0.000 1.345 54 G CA -0.232 44.960 45.100 0.153 0.000 0.877 54 G HN 1.061 nan 8.290 nan 0.000 0.549 55 I N -1.972 118.646 120.570 0.080 0.000 2.454 55 I HA 0.125 4.294 4.170 -0.003 0.000 0.254 55 I C 2.001 178.138 176.117 0.033 0.000 1.156 55 I CA 1.735 63.065 61.300 0.050 0.000 1.433 55 I CB -0.296 37.696 38.000 -0.014 0.000 1.082 55 I HN 0.283 nan 8.210 nan 0.000 0.432 56 L N 0.832 122.093 121.223 0.063 0.000 2.857 56 L HA 0.254 4.592 4.340 -0.003 0.000 0.249 56 L C 0.070 177.132 176.870 0.320 0.000 1.172 56 L CA -0.153 54.753 54.840 0.111 0.000 0.980 56 L CB 0.031 42.118 42.059 0.047 0.000 1.299 56 L HN 0.217 nan 8.230 nan 0.000 0.535 57 Q N 1.020 120.954 119.800 0.224 0.000 2.439 57 Q HA -0.184 4.155 4.340 -0.003 0.000 0.325 57 Q C -0.154 176.000 176.000 0.257 0.000 1.372 57 Q CA 0.954 56.887 55.803 0.216 0.000 0.909 57 Q CB -1.642 27.209 28.738 0.187 0.000 1.167 57 Q HN 0.506 nan 8.270 nan 0.000 0.418 58 I N 1.135 121.868 120.570 0.271 0.000 2.496 58 I HA 0.052 4.220 4.170 -0.003 0.000 0.285 58 I C 1.143 177.463 176.117 0.337 0.000 1.080 58 I CA -0.123 61.326 61.300 0.249 0.000 1.404 58 I CB 0.551 38.667 38.000 0.194 0.000 1.403 58 I HN 0.094 nan 8.210 nan 0.000 0.539 59 N N 3.794 122.723 118.700 0.382 0.000 2.472 59 N HA 0.048 4.786 4.740 -0.003 0.000 0.277 59 N C 0.909 176.634 175.510 0.357 0.000 1.081 59 N CA -0.116 53.146 53.050 0.353 0.000 0.973 59 N CB 1.462 40.138 38.487 0.315 0.000 1.105 59 N HN 0.638 nan 8.380 nan 0.000 0.470 60 S N 3.087 118.956 115.700 0.281 0.000 2.515 60 S HA -0.114 4.354 4.470 -0.003 0.000 0.231 60 S C 1.710 176.309 174.600 -0.002 0.000 0.987 60 S CA 0.376 58.681 58.200 0.175 0.000 0.936 60 S CB 0.023 63.359 63.200 0.228 0.000 0.766 60 S HN 0.645 nan 8.310 nan 0.000 0.528 61 R N 0.437 120.898 120.500 -0.065 0.000 2.096 61 R HA -0.008 4.331 4.340 -0.003 0.000 0.235 61 R C 1.179 177.083 176.300 -0.660 0.000 1.127 61 R CA 1.882 57.777 56.100 -0.342 0.000 0.968 61 R CB -0.507 29.610 30.300 -0.304 0.000 0.861 61 R HN 0.657 nan 8.270 nan 0.000 0.440 62 W N -3.454 117.636 121.300 -0.349 0.000 3.097 62 W HA 0.249 4.905 4.660 -0.006 0.000 0.245 62 W C 1.116 177.220 176.519 -0.691 0.000 1.120 62 W CA -0.636 56.268 57.345 -0.735 0.000 1.468 62 W CB 0.021 28.633 29.460 -1.412 0.000 0.851 62 W HN -0.013 nan 8.180 nan 0.000 0.692 63 W N -0.285 121.136 121.300 0.203 0.000 2.842 63 W HA 0.263 4.917 4.660 -0.010 0.000 0.267 63 W C 0.710 177.267 176.519 0.064 0.000 1.219 63 W CA 0.025 57.447 57.345 0.129 0.000 1.458 63 W CB -0.008 29.515 29.460 0.105 0.000 1.006 63 W HN -0.315 nan 8.180 nan 0.000 0.603 64 c N -1.133 117.592 118.600 0.209 0.000 3.171 64 c HA 0.526 5.094 4.570 -0.003 0.000 0.308 64 c C -0.521 173.573 174.090 0.006 0.000 1.334 64 c CA -1.270 55.109 56.329 0.083 0.000 1.473 64 c CB 1.055 43.581 42.510 0.027 0.000 1.866 64 c HN 0.242 nan 8.230 nan 0.000 0.465 65 N N 1.087 119.766 118.700 -0.035 0.000 2.422 65 N HA 0.307 5.045 4.740 -0.003 0.000 0.266 65 N C -0.423 175.035 175.510 -0.085 0.000 1.007 65 N CA 0.021 53.042 53.050 -0.048 0.000 0.941 65 N CB 1.149 39.615 38.487 -0.036 0.000 1.115 65 N HN 0.927 nan 8.380 nan 0.000 0.492 66 D N 2.577 122.944 120.400 -0.055 0.000 2.469 66 D HA 0.159 4.797 4.640 -0.003 0.000 0.213 66 D C 1.116 177.415 176.300 -0.003 0.000 1.135 66 D CA 0.222 54.197 54.000 -0.041 0.000 0.834 66 D CB -0.071 40.745 40.800 0.027 0.000 1.009 66 D HN 0.770 nan 8.370 nan 0.000 0.507 67 G N 2.044 110.836 108.800 -0.013 0.000 2.189 67 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.267 67 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.267 67 G C 0.841 175.739 174.900 -0.004 0.000 0.975 67 G CA 0.542 45.636 45.100 -0.010 0.000 0.644 67 G HN 0.671 nan 8.290 nan 0.000 0.537 68 R N -1.018 119.486 120.500 0.007 0.000 2.615 68 R HA 0.450 4.788 4.340 -0.003 0.000 0.448 68 R C -0.425 175.874 176.300 -0.002 0.000 1.009 68 R CA 0.197 56.300 56.100 0.007 0.000 1.111 68 R CB -0.009 30.305 30.300 0.023 0.000 1.461 68 R HN 0.142 nan 8.270 nan 0.000 0.587 69 T N 2.484 117.026 114.554 -0.019 0.000 3.150 69 T HA 0.340 4.688 4.350 -0.003 0.000 0.383 69 T C -2.664 171.988 174.700 -0.080 0.000 1.313 69 T CA -1.521 60.553 62.100 -0.044 0.000 1.235 69 T CB 1.601 70.444 68.868 -0.041 0.000 1.088 69 T HN 0.020 nan 8.240 nan 0.000 0.556 70 P HA 0.267 nan 4.420 nan 0.000 0.265 70 P C 1.174 178.402 177.300 -0.120 0.000 1.193 70 P CA 0.925 63.976 63.100 -0.082 0.000 0.765 70 P CB 0.384 32.046 31.700 -0.063 0.000 0.823 71 G N 1.741 110.467 108.800 -0.125 0.000 2.184 71 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.264 71 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.264 71 G C 0.468 175.218 174.900 -0.249 0.000 0.975 71 G CA 0.381 45.385 45.100 -0.159 0.000 0.642 71 G HN 0.807 nan 8.290 nan 0.000 0.536 72 S N -0.174 115.373 115.700 -0.255 0.000 2.624 72 S HA 0.819 5.287 4.470 -0.003 0.000 0.263 72 S C 0.631 175.051 174.600 -0.301 0.000 1.287 72 S CA -0.382 57.599 58.200 -0.366 0.000 0.990 72 S CB 1.756 64.788 63.200 -0.279 0.000 0.950 72 S HN 0.499 nan 8.310 nan 0.000 0.561 73 R N 0.477 120.770 120.500 -0.344 0.000 2.893 73 R HA 0.493 4.831 4.340 -0.003 0.000 0.245 73 R C -0.743 175.502 176.300 -0.093 0.000 1.192 73 R CA -0.832 55.170 56.100 -0.163 0.000 1.077 73 R CB 0.122 30.387 30.300 -0.059 0.000 1.253 73 R HN 0.800 nan 8.270 nan 0.000 0.505 74 N N 0.916 119.602 118.700 -0.022 0.000 2.703 74 N HA 0.165 4.903 4.740 -0.003 0.000 0.283 74 N C 0.222 175.778 175.510 0.076 0.000 1.851 74 N CA -0.007 53.059 53.050 0.028 0.000 0.826 74 N CB 0.057 38.551 38.487 0.011 0.000 1.239 74 N HN 0.514 nan 8.380 nan 0.000 0.495 75 L N -0.679 120.608 121.223 0.107 0.000 2.275 75 L HA -0.024 4.314 4.340 -0.003 0.000 0.215 75 L C 1.382 178.396 176.870 0.240 0.000 1.119 75 L CA 0.796 55.734 54.840 0.162 0.000 0.790 75 L CB -0.128 42.002 42.059 0.118 0.000 0.919 75 L HN 0.443 nan 8.230 nan 0.000 0.443 76 c N -0.375 118.392 118.600 0.280 0.000 2.626 76 c HA 0.129 4.697 4.570 -0.003 0.000 0.266 76 c C 1.319 175.473 174.090 0.107 0.000 1.317 76 c CA -0.449 55.998 56.329 0.196 0.000 1.716 76 c CB -1.661 40.968 42.510 0.198 0.000 1.819 76 c HN 0.709 nan 8.230 nan 0.000 0.578 77 N N 1.025 119.780 118.700 0.092 0.000 2.725 77 N HA -0.194 4.545 4.740 -0.003 0.000 0.251 77 N C -0.612 174.917 175.510 0.033 0.000 1.031 77 N CA 1.044 54.125 53.050 0.052 0.000 0.720 77 N CB -1.288 37.225 38.487 0.045 0.000 0.930 77 N HN 0.766 nan 8.380 nan 0.000 0.543 78 I N -3.901 116.687 120.570 0.029 0.000 2.827 78 I HA 0.701 4.869 4.170 -0.003 0.000 0.298 78 I C -2.635 173.468 176.117 -0.023 0.000 1.235 78 I CA -2.333 58.969 61.300 0.003 0.000 1.021 78 I CB 2.628 40.630 38.000 0.004 0.000 1.259 78 I HN -0.223 nan 8.210 nan 0.000 0.427 79 P HA 0.137 nan 4.420 nan 0.000 0.271 79 P C 0.523 177.734 177.300 -0.149 0.000 1.216 79 P CA -0.166 62.883 63.100 -0.084 0.000 0.776 79 P CB 1.179 32.838 31.700 -0.067 0.000 0.881 80 c N 1.673 120.106 118.600 -0.278 0.000 2.411 80 c HA -0.135 4.433 4.570 -0.003 0.000 0.279 80 c C 2.934 176.746 174.090 -0.465 0.000 1.288 80 c CA 1.793 57.788 56.329 -0.556 0.000 1.764 80 c CB -1.911 39.832 42.510 -1.278 0.000 1.974 80 c HN 0.717 nan 8.230 nan 0.000 0.498 81 S N 1.852 117.383 115.700 -0.282 0.000 2.419 81 S HA -0.111 4.357 4.470 -0.003 0.000 0.235 81 S C 1.889 176.457 174.600 -0.053 0.000 1.019 81 S CA 1.317 59.448 58.200 -0.114 0.000 0.982 81 S CB -0.480 62.686 63.200 -0.056 0.000 0.789 81 S HN 0.654 nan 8.310 nan 0.000 0.490 82 A N 1.698 124.479 122.820 -0.065 0.000 2.070 82 A HA 0.212 4.530 4.320 -0.003 0.000 0.220 82 A C 2.101 179.677 177.584 -0.012 0.000 1.159 82 A CA 1.046 53.065 52.037 -0.030 0.000 0.656 82 A CB -0.731 18.251 19.000 -0.031 0.000 0.800 82 A HN 0.590 nan 8.150 nan 0.000 0.453 83 L N -0.751 120.465 121.223 -0.012 0.000 2.610 83 L HA 0.067 4.405 4.340 -0.003 0.000 0.232 83 L C 1.397 178.315 176.870 0.080 0.000 1.149 83 L CA 0.192 55.054 54.840 0.037 0.000 0.872 83 L CB -0.153 41.952 42.059 0.076 0.000 0.992 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.846 119.423 121.223 0.077 0.000 2.640 84 L HA 0.157 4.495 4.340 -0.003 0.000 0.230 84 L C 1.301 178.218 176.870 0.077 0.000 1.123 84 L CA -0.170 54.730 54.840 0.101 0.000 0.900 84 L CB 0.194 42.325 42.059 0.119 0.000 1.146 84 L HN 0.066 nan 8.230 nan 0.000 0.484 85 S N 0.192 115.925 115.700 0.056 0.000 2.573 85 S HA -0.028 4.440 4.470 -0.003 0.000 0.277 85 S C 1.581 176.226 174.600 0.076 0.000 1.346 85 S CA 0.260 58.490 58.200 0.049 0.000 1.034 85 S CB 1.036 64.254 63.200 0.028 0.000 0.879 85 S HN 0.419 nan 8.310 nan 0.000 0.528 86 S N 2.059 117.797 115.700 0.064 0.000 2.423 86 S HA -0.085 4.383 4.470 -0.003 0.000 0.231 86 S C 0.504 175.184 174.600 0.132 0.000 1.014 86 S CA 0.654 58.900 58.200 0.075 0.000 0.965 86 S CB -0.329 62.872 63.200 0.002 0.000 0.785 86 S HN 0.798 nan 8.310 nan 0.000 0.495 87 D N 1.916 122.367 120.400 0.085 0.000 2.316 87 D HA 0.173 4.811 4.640 -0.003 0.000 0.245 87 D C 1.031 177.336 176.300 0.008 0.000 1.171 87 D CA -0.627 53.415 54.000 0.070 0.000 0.856 87 D CB 0.822 41.647 40.800 0.042 0.000 1.090 87 D HN 0.477 nan 8.370 nan 0.000 0.476 88 I N 0.936 121.466 120.570 -0.067 0.000 3.684 88 I HA -0.008 4.161 4.170 -0.003 0.000 0.304 88 I C 1.216 177.117 176.117 -0.360 0.000 1.278 88 I CA -0.209 60.964 61.300 -0.212 0.000 1.272 88 I CB -0.161 37.648 38.000 -0.319 0.000 1.029 88 I HN 0.097 nan 8.210 nan 0.000 0.458 89 T N 2.065 116.401 114.554 -0.362 0.000 2.624 89 T HA -0.265 4.083 4.350 -0.003 0.000 0.268 89 T C 2.149 176.734 174.700 -0.191 0.000 1.041 89 T CA 2.310 64.219 62.100 -0.318 0.000 1.159 89 T CB -0.352 68.476 68.868 -0.067 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.434 90 A N 1.027 123.777 122.820 -0.116 0.000 1.902 90 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 90 A C 2.646 180.175 177.584 -0.091 0.000 1.181 90 A CA 2.010 54.001 52.037 -0.077 0.000 0.623 90 A CB -0.881 18.094 19.000 -0.041 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.570 115.066 115.700 -0.107 0.000 2.368 91 S HA -0.119 4.349 4.470 -0.003 0.000 0.225 91 S C 1.918 176.415 174.600 -0.171 0.000 1.030 91 S CA 1.413 59.554 58.200 -0.099 0.000 0.999 91 S CB -0.399 62.749 63.200 -0.087 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.864 122.618 119.914 -0.267 0.000 2.295 92 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 92 V C 2.114 178.015 176.094 -0.321 0.000 1.049 92 V CA 1.598 63.684 62.300 -0.358 0.000 1.024 92 V CB -0.798 30.774 31.823 -0.418 0.000 0.648 92 V HN 0.410 nan 8.190 nan 0.000 0.447 93 N N -0.578 117.986 118.700 -0.227 0.000 2.166 93 N HA -0.182 4.556 4.740 -0.003 0.000 0.186 93 N C 1.830 177.248 175.510 -0.154 0.000 1.019 93 N CA 1.763 54.706 53.050 -0.178 0.000 0.856 93 N CB -0.883 37.544 38.487 -0.100 0.000 0.993 93 N HN 0.555 nan 8.380 nan 0.000 0.426 94 c N 0.816 119.343 118.600 -0.122 0.000 2.466 94 c HA 0.176 4.744 4.570 -0.003 0.000 0.278 94 c C 2.753 176.734 174.090 -0.182 0.000 1.288 94 c CA 0.865 57.130 56.329 -0.106 0.000 1.722 94 c CB -1.227 41.257 42.510 -0.044 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.433 123.174 122.820 -0.130 0.000 1.948 95 A HA -0.233 4.085 4.320 -0.003 0.000 0.220 95 A C 2.172 179.721 177.584 -0.058 0.000 1.177 95 A CA 2.015 54.058 52.037 0.010 0.000 0.636 95 A CB -0.600 18.369 19.000 -0.050 0.000 0.815 95 A HN 0.772 nan 8.150 nan 0.000 0.449 96 K N -0.542 119.684 120.400 -0.291 0.000 2.057 96 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 96 K C 2.208 178.792 176.600 -0.027 0.000 1.049 96 K CA 1.685 57.758 56.287 -0.356 0.000 0.931 96 K CB -0.138 31.953 32.500 -0.682 0.000 0.714 96 K HN 0.534 nan 8.250 nan 0.000 0.440 97 K N 1.242 121.590 120.400 -0.088 0.000 2.057 97 K HA -0.096 4.222 4.320 -0.003 0.000 0.206 97 K C 1.998 178.492 176.600 -0.177 0.000 1.050 97 K CA 1.096 57.353 56.287 -0.050 0.000 0.935 97 K CB -0.015 32.477 32.500 -0.013 0.000 0.715 97 K HN 0.032 nan 8.250 nan 0.000 0.439 98 I N 0.354 120.635 120.570 -0.481 0.000 2.142 98 I HA -0.253 3.915 4.170 -0.003 0.000 0.240 98 I C 2.254 178.217 176.117 -0.257 0.000 1.078 98 I CA 0.964 61.818 61.300 -0.745 0.000 1.343 98 I CB -0.260 37.091 38.000 -1.082 0.000 1.046 98 I HN 0.052 nan 8.210 nan 0.000 0.405 99 V N -0.012 119.924 119.914 0.036 0.000 3.078 99 V HA -0.168 3.951 4.120 -0.003 0.000 0.265 99 V C 2.019 178.212 176.094 0.165 0.000 1.122 99 V CA 1.874 64.283 62.300 0.182 0.000 1.141 99 V CB -0.138 31.957 31.823 0.453 0.000 0.735 99 V HN 0.367 nan 8.190 nan 0.000 0.498 100 S N -0.670 115.118 115.700 0.147 0.000 2.575 100 S HA -0.013 4.455 4.470 -0.003 0.000 0.215 100 S C 1.361 176.007 174.600 0.077 0.000 0.966 100 S CA 0.622 58.900 58.200 0.131 0.000 0.911 100 S CB 0.003 63.298 63.200 0.158 0.000 0.780 100 S HN 0.760 nan 8.310 nan 0.000 0.514 101 D N 0.885 121.315 120.400 0.051 0.000 2.312 101 D HA 0.100 4.738 4.640 -0.003 0.000 0.211 101 D C 1.462 177.773 176.300 0.019 0.000 0.964 101 D CA 1.190 55.221 54.000 0.052 0.000 0.877 101 D CB -0.016 40.841 40.800 0.094 0.000 0.924 101 D HN 0.436 nan 8.370 nan 0.000 0.515 102 G N -0.487 108.327 108.800 0.023 0.000 3.006 102 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.195 102 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.195 102 G C 0.776 175.693 174.900 0.028 0.000 1.034 102 G CA -0.115 44.996 45.100 0.020 0.000 0.807 102 G HN 0.181 nan 8.290 nan 0.000 0.469 103 N N 1.786 120.497 118.700 0.018 0.000 2.214 103 N HA 0.399 5.137 4.740 -0.003 0.000 0.214 103 N C 1.486 177.022 175.510 0.042 0.000 1.132 103 N CA 1.270 54.340 53.050 0.033 0.000 0.856 103 N CB 0.886 39.383 38.487 0.017 0.000 1.020 103 N HN 1.181 nan 8.380 nan 0.000 0.509 104 G N 1.897 110.727 108.800 0.049 0.000 2.582 104 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.288 104 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.288 104 G C 0.851 175.624 174.900 -0.212 0.000 1.247 104 G CA 0.386 45.513 45.100 0.045 0.000 0.972 104 G HN 0.270 nan 8.290 nan 0.000 0.557 105 M N 1.567 120.745 119.600 -0.703 0.000 2.659 105 M HA 0.027 4.505 4.480 -0.003 0.000 0.243 105 M C 2.004 178.126 176.300 -0.297 0.000 1.111 105 M CA 0.539 55.274 55.300 -0.941 0.000 1.070 105 M CB -0.366 30.704 32.600 -2.549 0.000 1.525 105 M HN 0.474 nan 8.290 nan 0.000 0.517 106 N N 1.076 119.770 118.700 -0.009 0.000 2.519 106 N HA -0.080 4.658 4.740 -0.003 0.000 0.186 106 N C 1.655 177.234 175.510 0.115 0.000 1.062 106 N CA 1.044 54.247 53.050 0.254 0.000 0.910 106 N CB -0.048 38.575 38.487 0.227 0.000 0.958 106 N HN 0.357 nan 8.380 nan 0.000 0.445 107 A N 0.659 123.445 122.820 -0.057 0.000 1.986 107 A HA -0.135 4.183 4.320 -0.003 0.000 0.220 107 A C 0.753 178.161 177.584 -0.292 0.000 1.171 107 A CA 0.716 52.592 52.037 -0.268 0.000 0.640 107 A CB -0.309 18.325 19.000 -0.610 0.000 0.811 107 A HN 0.319 nan 8.150 nan 0.000 0.451 108 W N 0.200 121.496 121.300 -0.008 0.000 2.311 108 W HA 0.381 5.037 4.660 -0.007 0.000 0.317 108 W C 0.686 177.284 176.519 0.131 0.000 1.065 108 W CA -0.846 56.529 57.345 0.050 0.000 1.364 108 W CB 0.915 30.381 29.460 0.011 0.000 1.233 108 W HN -0.009 nan 8.180 nan 0.000 0.409 109 V N 3.820 123.876 119.914 0.237 0.000 2.392 109 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 109 V C 2.302 178.494 176.094 0.164 0.000 1.059 109 V CA 2.683 65.086 62.300 0.171 0.000 1.051 109 V CB -0.857 31.026 31.823 0.100 0.000 0.658 109 V HN 0.688 nan 8.190 nan 0.000 0.455 110 A N -1.207 121.727 122.820 0.189 0.000 1.972 110 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 110 A C 1.931 179.598 177.584 0.137 0.000 1.169 110 A CA 1.804 53.916 52.037 0.125 0.000 0.635 110 A CB -0.825 18.265 19.000 0.150 0.000 0.810 110 A HN 0.769 nan 8.150 nan 0.000 0.446 111 W N 0.691 122.030 121.300 0.066 0.000 2.355 111 W HA -0.182 4.477 4.660 -0.001 0.000 0.309 111 W C 2.379 178.902 176.519 0.006 0.000 1.206 111 W CA 1.991 59.338 57.345 0.002 0.000 1.284 111 W CB -0.203 29.219 29.460 -0.062 0.000 1.145 111 W HN 0.298 nan 8.180 nan 0.000 0.502 112 R N 0.339 120.916 120.500 0.130 0.000 2.091 112 R HA -0.198 4.140 4.340 -0.003 0.000 0.238 112 R C 1.806 177.966 176.300 -0.233 0.000 1.136 112 R CA 2.061 58.086 56.100 -0.124 0.000 0.959 112 R CB -0.656 29.723 30.300 0.132 0.000 0.856 112 R HN 0.154 nan 8.270 nan 0.000 0.437 113 N N -0.033 118.589 118.700 -0.131 0.000 2.416 113 N HA -0.043 4.695 4.740 -0.003 0.000 0.177 113 N C 1.001 176.382 175.510 -0.215 0.000 1.036 113 N CA 0.966 53.929 53.050 -0.146 0.000 0.901 113 N CB 0.223 38.653 38.487 -0.095 0.000 0.976 113 N HN 0.334 nan 8.380 nan 0.000 0.444 114 R N -1.766 118.575 120.500 -0.266 0.000 2.513 114 R HA 0.322 4.660 4.340 -0.003 0.000 0.245 114 R C 1.000 177.177 176.300 -0.205 0.000 0.908 114 R CA 0.032 55.938 56.100 -0.324 0.000 1.023 114 R CB 0.520 30.437 30.300 -0.638 0.000 1.338 114 R HN 0.118 nan 8.270 nan 0.000 0.575 115 c N 0.515 118.924 118.600 -0.317 0.000 2.553 115 c HA 0.194 4.762 4.570 -0.003 0.000 0.447 115 c C 0.974 174.747 174.090 -0.528 0.000 1.351 115 c CA -0.464 55.679 56.329 -0.310 0.000 2.354 115 c CB 0.124 42.432 42.510 -0.337 0.000 2.905 115 c HN 0.256 nan 8.230 nan 0.000 0.554 116 K N 1.255 121.009 120.400 -1.077 0.000 2.491 116 K HA 0.274 4.592 4.320 -0.003 0.000 0.279 116 K C 1.182 177.553 176.600 -0.381 0.000 1.026 116 K CA 1.310 57.005 56.287 -0.987 0.000 1.070 116 K CB -0.218 31.573 32.500 -1.181 0.000 0.887 116 K HN 0.676 nan 8.250 nan 0.000 0.481 117 G N 2.441 111.131 108.800 -0.183 0.000 2.205 117 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.261 117 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.261 117 G C 0.267 175.145 174.900 -0.037 0.000 0.980 117 G CA 0.683 45.737 45.100 -0.076 0.000 0.632 117 G HN 0.856 nan 8.290 nan 0.000 0.533 118 T N -1.893 112.641 114.554 -0.033 0.000 2.824 118 T HA 0.508 4.856 4.350 -0.003 0.000 0.277 118 T C 0.109 174.850 174.700 0.069 0.000 0.975 118 T CA 0.350 62.464 62.100 0.023 0.000 0.966 118 T CB 1.705 70.609 68.868 0.059 0.000 1.054 118 T HN 0.100 nan 8.240 nan 0.000 0.533 119 D N 1.006 121.451 120.400 0.074 0.000 2.545 119 D HA 0.108 4.746 4.640 -0.003 0.000 0.227 119 D C 1.567 177.949 176.300 0.136 0.000 1.150 119 D CA -0.396 53.649 54.000 0.075 0.000 1.046 119 D CB -0.516 40.301 40.800 0.028 0.000 1.098 119 D HN 0.505 nan 8.370 nan 0.000 0.502 120 V N 1.001 121.040 119.914 0.209 0.000 2.759 120 V HA -0.152 3.966 4.120 -0.003 0.000 0.256 120 V C 2.040 178.333 176.094 0.332 0.000 1.080 120 V CA 0.945 63.471 62.300 0.375 0.000 1.101 120 V CB -0.467 31.547 31.823 0.318 0.000 0.698 120 V HN 0.393 nan 8.190 nan 0.000 0.477 121 Q N 1.260 121.169 119.800 0.182 0.000 2.291 121 Q HA -0.161 4.178 4.340 -0.003 0.000 0.206 121 Q C 2.204 178.256 176.000 0.087 0.000 0.976 121 Q CA 1.932 57.816 55.803 0.135 0.000 0.875 121 Q CB -0.349 28.441 28.738 0.085 0.000 0.927 121 Q HN 0.749 nan 8.270 nan 0.000 0.450 122 A N -0.296 122.526 122.820 0.005 0.000 1.986 122 A HA -0.191 4.127 4.320 -0.003 0.000 0.220 122 A C 1.618 179.080 177.584 -0.204 0.000 1.171 122 A CA 1.291 53.234 52.037 -0.156 0.000 0.640 122 A CB -1.209 17.610 19.000 -0.302 0.000 0.811 122 A HN 0.575 nan 8.150 nan 0.000 0.451 123 W N -0.053 121.284 121.300 0.061 0.000 2.525 123 W HA 0.051 4.710 4.660 -0.001 0.000 0.259 123 W C 1.651 178.199 176.519 0.049 0.000 1.253 123 W CA 0.938 58.323 57.345 0.067 0.000 1.262 123 W CB -0.160 29.352 29.460 0.085 0.000 1.122 123 W HN 0.534 nan 8.180 nan 0.000 0.607 124 I N -3.036 117.655 120.570 0.202 0.000 4.081 124 I HA 0.464 4.633 4.170 -0.003 0.000 0.333 124 I C 1.272 177.429 176.117 0.067 0.000 1.413 124 I CA -0.621 60.756 61.300 0.128 0.000 1.110 124 I CB -0.945 37.130 38.000 0.125 0.000 1.082 124 I HN -0.229 nan 8.210 nan 0.000 0.402 125 R N 1.771 122.293 120.500 0.037 0.000 2.522 125 R HA 0.487 4.825 4.340 -0.003 0.000 0.284 125 R C 1.317 177.621 176.300 0.007 0.000 1.032 125 R CA 0.526 56.631 56.100 0.008 0.000 1.049 125 R CB -1.066 29.219 30.300 -0.025 0.000 0.956 125 R HN 1.004 nan 8.270 nan 0.000 0.422 126 G N 0.033 108.838 108.800 0.008 0.000 2.253 126 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.251 126 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.251 126 G C 0.561 175.468 174.900 0.012 0.000 0.998 126 G CA 0.320 45.425 45.100 0.007 0.000 0.621 126 G HN 1.168 nan 8.290 nan 0.000 0.524 127 c N 2.439 121.051 118.600 0.019 0.000 2.593 127 c HA 0.535 5.103 4.570 -0.003 0.000 0.409 127 c C 1.235 175.335 174.090 0.016 0.000 1.304 127 c CA -0.777 55.564 56.329 0.019 0.000 2.007 127 c CB 0.161 42.686 42.510 0.025 0.000 2.614 127 c HN 0.467 nan 8.230 nan 0.000 0.585 128 R N 3.021 123.529 120.500 0.012 0.000 2.343 128 R HA 0.450 4.788 4.340 -0.003 0.000 0.326 128 R C -0.480 175.826 176.300 0.011 0.000 1.055 128 R CA 0.275 56.381 56.100 0.010 0.000 0.961 128 R CB 0.038 30.343 30.300 0.008 0.000 0.978 128 R HN 0.633 nan 8.270 nan 0.000 0.443 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502