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 1lze_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RYWcNDGRTP 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 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1 K CB 0.000 32.378 32.500 -0.204 0.000 1.064 2 V N 4.879 124.785 119.914 -0.013 0.000 2.394 2 V HA 0.482 4.595 4.120 -0.012 0.000 0.282 2 V C -0.345 175.787 176.094 0.062 0.000 1.031 2 V CA -0.518 61.845 62.300 0.105 0.000 0.881 2 V CB 0.735 32.622 31.823 0.107 0.000 0.982 2 V HN 0.562 nan 8.190 nan 0.000 0.451 3 F N 2.196 122.179 119.950 0.054 0.000 2.370 3 F HA 0.661 5.191 4.527 0.004 0.000 0.319 3 F C 1.164 176.913 175.800 -0.085 0.000 1.129 3 F CA 0.183 58.152 58.000 -0.052 0.000 1.109 3 F CB 1.016 39.923 39.000 -0.154 0.000 1.262 3 F HN 0.556 nan 8.300 nan 0.000 0.534 4 G N 0.896 109.752 108.800 0.092 0.000 2.476 4 G HA2 0.266 4.219 3.960 -0.012 0.000 0.286 4 G HA3 0.266 4.219 3.960 -0.012 0.000 0.286 4 G C 0.658 175.447 174.900 -0.185 0.000 1.177 4 G CA -0.556 44.551 45.100 0.011 0.000 0.870 4 G HN 0.738 nan 8.290 nan 0.000 0.528 5 R N -0.060 120.334 120.500 -0.176 0.000 2.103 5 R HA -0.150 4.183 4.340 -0.012 0.000 0.234 5 R C 2.412 178.606 176.300 -0.176 0.000 1.132 5 R CA 2.335 58.277 56.100 -0.263 0.000 0.925 5 R CB -0.658 29.693 30.300 0.085 0.000 0.842 5 R HN 0.552 nan 8.270 nan 0.000 0.430 6 c N 0.353 118.922 118.600 -0.053 0.000 2.432 6 c HA -0.011 4.552 4.570 -0.012 0.000 0.280 6 c C 2.489 176.566 174.090 -0.022 0.000 1.353 6 c CA 0.532 56.849 56.329 -0.022 0.000 1.766 6 c CB -0.772 41.742 42.510 0.007 0.000 1.924 6 c HN 0.648 nan 8.230 nan 0.000 0.509 7 E N 0.775 120.974 120.200 -0.001 0.000 2.051 7 E HA -0.232 4.111 4.350 -0.012 0.000 0.192 7 E C 2.059 178.708 176.600 0.082 0.000 0.991 7 E CA 1.078 57.527 56.400 0.083 0.000 0.799 7 E CB -0.172 29.626 29.700 0.163 0.000 0.748 7 E HN 0.536 nan 8.360 nan 0.000 0.449 8 L N 0.714 121.894 121.223 -0.073 0.000 2.093 8 L HA -0.054 4.279 4.340 -0.012 0.000 0.208 8 L C 2.244 178.951 176.870 -0.272 0.000 1.085 8 L CA 2.005 56.599 54.840 -0.409 0.000 0.755 8 L CB -0.533 41.111 42.059 -0.692 0.000 0.904 8 L HN 0.171 nan 8.230 nan 0.000 0.435 9 A N -0.265 122.454 122.820 -0.167 0.000 1.883 9 A HA -0.154 4.159 4.320 -0.012 0.000 0.217 9 A C 2.469 180.018 177.584 -0.060 0.000 1.186 9 A CA 1.973 53.959 52.037 -0.084 0.000 0.624 9 A CB -1.244 17.741 19.000 -0.026 0.000 0.822 9 A HN 0.583 nan 8.150 nan 0.000 0.444 10 A N -0.209 122.587 122.820 -0.040 0.000 1.877 10 A HA 0.152 4.465 4.320 -0.012 0.000 0.216 10 A C 2.544 180.114 177.584 -0.023 0.000 1.186 10 A CA 2.260 54.285 52.037 -0.020 0.000 0.620 10 A CB -1.122 17.879 19.000 0.002 0.000 0.822 10 A HN 1.101 nan 8.150 nan 0.000 0.443 11 A N -0.680 122.133 122.820 -0.012 0.000 1.877 11 A HA -0.143 4.170 4.320 -0.012 0.000 0.216 11 A C 2.292 179.898 177.584 0.036 0.000 1.186 11 A CA 1.904 53.966 52.037 0.042 0.000 0.620 11 A CB -0.563 18.460 19.000 0.037 0.000 0.822 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.866 118.676 119.600 -0.097 0.000 2.080 12 M HA -0.190 4.283 4.480 -0.012 0.000 0.260 12 M C 2.315 178.546 176.300 -0.115 0.000 1.068 12 M CA 2.221 57.430 55.300 -0.152 0.000 1.109 12 M CB -0.314 32.161 32.600 -0.209 0.000 1.342 12 M HN 0.529 nan 8.290 nan 0.000 0.405 13 K N 0.419 120.773 120.400 -0.077 0.000 2.009 13 K HA -0.224 4.089 4.320 -0.012 0.000 0.210 13 K C 2.113 178.669 176.600 -0.073 0.000 1.049 13 K CA 1.654 57.907 56.287 -0.057 0.000 0.929 13 K CB -0.227 32.255 32.500 -0.029 0.000 0.714 13 K HN 0.136 nan 8.250 nan 0.000 0.440 14 R N -0.246 120.200 120.500 -0.089 0.000 2.119 14 R HA -0.189 4.144 4.340 -0.012 0.000 0.246 14 R C 1.406 177.549 176.300 -0.261 0.000 1.146 14 R CA 2.154 58.154 56.100 -0.167 0.000 0.962 14 R CB -0.281 29.902 30.300 -0.195 0.000 0.863 14 R HN 0.452 nan 8.270 nan 0.000 0.442 15 H N -1.606 117.388 119.070 -0.125 0.000 2.543 15 H HA 0.175 4.723 4.556 -0.013 0.000 0.269 15 H C 0.742 175.956 175.328 -0.190 0.000 1.005 15 H CA 0.623 56.575 56.048 -0.159 0.000 1.146 15 H CB 0.602 30.244 29.762 -0.200 0.000 1.353 15 H HN 0.571 nan 8.280 nan 0.000 0.595 16 G N 0.593 109.342 108.800 -0.085 0.000 2.198 16 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.257 16 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.257 16 G C 0.780 175.608 174.900 -0.120 0.000 1.042 16 G CA 0.376 45.432 45.100 -0.072 0.000 0.791 16 G HN 0.451 nan 8.290 nan 0.000 0.502 17 L N -0.552 120.537 121.223 -0.224 0.000 2.416 17 L HA 0.161 4.494 4.340 -0.012 0.000 0.216 17 L C 1.279 178.090 176.870 -0.097 0.000 1.098 17 L CA 0.127 54.718 54.840 -0.416 0.000 0.840 17 L CB 0.001 41.528 42.059 -0.887 0.000 0.981 17 L HN 0.262 nan 8.230 nan 0.000 0.462 18 D N 1.538 121.945 120.400 0.012 0.000 2.451 18 D HA -0.054 4.579 4.640 -0.012 0.000 0.254 18 D C 0.433 176.836 176.300 0.170 0.000 1.204 18 D CA 0.472 54.546 54.000 0.124 0.000 0.896 18 D CB 0.035 40.882 40.800 0.079 0.000 1.136 18 D HN 0.217 nan 8.370 nan 0.000 0.499 19 N N 1.462 120.311 118.700 0.249 0.000 2.741 19 N HA -0.322 4.411 4.740 -0.012 0.000 0.251 19 N C -0.683 174.970 175.510 0.239 0.000 1.112 19 N CA 0.402 53.580 53.050 0.213 0.000 0.750 19 N CB -1.993 36.559 38.487 0.110 0.000 1.119 19 N HN 0.471 nan 8.380 nan 0.000 0.561 20 Y N 1.999 122.434 120.300 0.225 0.000 2.569 20 Y HA 0.102 4.646 4.550 -0.011 0.000 0.332 20 Y C 1.090 177.184 175.900 0.324 0.000 1.120 20 Y CA 0.090 58.300 58.100 0.182 0.000 1.416 20 Y CB 0.420 38.905 38.460 0.042 0.000 1.210 20 Y HN 0.060 nan 8.280 nan 0.000 0.528 21 R N 3.898 124.269 120.500 -0.215 0.000 3.770 21 R HA -0.199 4.134 4.340 -0.012 0.000 0.305 21 R C 0.923 177.246 176.300 0.038 0.000 1.184 21 R CA 0.981 57.057 56.100 -0.039 0.000 0.823 21 R CB -2.159 28.253 30.300 0.186 0.000 1.285 21 R HN 1.470 nan 8.270 nan 0.000 0.499 22 G N -1.308 107.490 108.800 -0.003 0.000 2.143 22 G HA2 -0.367 3.585 3.960 -0.012 0.000 0.249 22 G HA3 -0.367 3.585 3.960 -0.012 0.000 0.249 22 G C -0.295 174.497 174.900 -0.180 0.000 0.981 22 G CA 0.483 45.516 45.100 -0.112 0.000 0.665 22 G HN 0.363 nan 8.290 nan 0.000 0.528 23 Y N 2.169 122.541 120.300 0.119 0.000 2.385 23 Y HA 0.525 5.068 4.550 -0.012 0.000 0.341 23 Y C 1.197 177.216 175.900 0.197 0.000 0.965 23 Y CA -0.304 57.836 58.100 0.067 0.000 1.180 23 Y CB 1.192 39.558 38.460 -0.156 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.502 24 S N 2.339 118.183 115.700 0.240 0.000 2.573 24 S HA -0.033 4.430 4.470 -0.012 0.000 0.277 24 S C 1.203 175.989 174.600 0.310 0.000 1.346 24 S CA -0.727 57.611 58.200 0.231 0.000 1.034 24 S CB 0.777 64.071 63.200 0.158 0.000 0.879 24 S HN 0.769 nan 8.310 nan 0.000 0.528 25 L N 3.126 124.523 121.223 0.291 0.000 2.089 25 L HA 0.004 4.337 4.340 -0.012 0.000 0.213 25 L C 2.447 179.469 176.870 0.253 0.000 1.079 25 L CA 2.462 57.479 54.840 0.295 0.000 0.758 25 L CB -1.516 40.641 42.059 0.164 0.000 0.891 25 L HN 1.025 nan 8.230 nan 0.000 0.433 26 G N -0.850 108.082 108.800 0.221 0.000 2.476 26 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.218 26 G HA3 -0.355 3.598 3.960 -0.012 0.000 0.218 26 G C 1.501 176.511 174.900 0.184 0.000 1.164 26 G CA 0.960 46.209 45.100 0.250 0.000 0.768 26 G HN 0.497 nan 8.290 nan 0.000 0.560 27 N N 0.359 119.144 118.700 0.142 0.000 2.069 27 N HA -0.139 4.594 4.740 -0.012 0.000 0.191 27 N C 2.022 177.410 175.510 -0.205 0.000 1.031 27 N CA 1.487 54.564 53.050 0.044 0.000 0.852 27 N CB -0.353 38.118 38.487 -0.028 0.000 1.018 27 N HN 0.614 nan 8.380 nan 0.000 0.423 28 W N 1.143 122.376 121.300 -0.113 0.000 2.381 28 W HA -0.043 4.610 4.660 -0.012 0.000 0.301 28 W C 2.386 178.752 176.519 -0.255 0.000 1.205 28 W CA 0.122 57.307 57.345 -0.267 0.000 1.285 28 W CB -0.726 28.581 29.460 -0.255 0.000 1.133 28 W HN -0.182 nan 8.180 nan 0.000 0.521 29 V N -0.566 119.357 119.914 0.015 0.000 2.379 29 V HA -0.302 3.810 4.120 -0.012 0.000 0.245 29 V C 2.184 178.074 176.094 -0.339 0.000 1.044 29 V CA 1.637 63.901 62.300 -0.060 0.000 1.036 29 V CB -1.184 30.663 31.823 0.039 0.000 0.664 29 V HN 0.417 nan 8.190 nan 0.000 0.453 30 c N 0.595 118.842 118.600 -0.589 0.000 2.413 30 c HA -0.151 4.412 4.570 -0.012 0.000 0.276 30 c C 3.131 176.889 174.090 -0.553 0.000 1.236 30 c CA 1.055 56.721 56.329 -1.105 0.000 1.735 30 c CB -1.205 40.873 42.510 -0.720 0.000 2.031 30 c HN 0.583 nan 8.230 nan 0.000 0.474 31 A N 0.474 123.148 122.820 -0.243 0.000 1.883 31 A HA 0.004 4.317 4.320 -0.012 0.000 0.217 31 A C 2.500 179.961 177.584 -0.205 0.000 1.186 31 A CA 2.647 54.582 52.037 -0.170 0.000 0.624 31 A CB -1.318 17.439 19.000 -0.405 0.000 0.822 31 A HN 0.917 nan 8.150 nan 0.000 0.444 32 A N -0.141 122.558 122.820 -0.201 0.000 1.902 32 A HA -0.187 4.126 4.320 -0.012 0.000 0.217 32 A C 2.073 179.524 177.584 -0.222 0.000 1.181 32 A CA 2.497 54.481 52.037 -0.088 0.000 0.623 32 A CB -0.478 18.544 19.000 0.037 0.000 0.818 32 A HN 0.542 nan 8.150 nan 0.000 0.443 33 K N -0.769 119.308 120.400 -0.540 0.000 2.009 33 K HA -0.141 4.172 4.320 -0.012 0.000 0.210 33 K C 1.411 177.508 176.600 -0.838 0.000 1.049 33 K CA 2.035 57.574 56.287 -1.246 0.000 0.929 33 K CB -0.599 30.903 32.500 -1.662 0.000 0.714 33 K HN 0.339 nan 8.250 nan 0.000 0.440 34 F N 1.340 121.091 119.950 -0.333 0.000 2.367 34 F HA 0.048 4.569 4.527 -0.010 0.000 0.298 34 F C 2.192 177.933 175.800 -0.099 0.000 1.094 34 F CA 0.795 58.689 58.000 -0.178 0.000 1.409 34 F CB -0.280 38.641 39.000 -0.131 0.000 1.064 34 F HN 0.111 nan 8.300 nan 0.000 0.528 35 E N -0.254 119.986 120.200 0.065 0.000 2.076 35 E HA -0.073 4.270 4.350 -0.012 0.000 0.190 35 E C 1.951 178.579 176.600 0.048 0.000 0.979 35 E CA 1.696 58.150 56.400 0.090 0.000 0.807 35 E CB -0.336 29.436 29.700 0.119 0.000 0.761 35 E HN 0.419 nan 8.360 nan 0.000 0.454 36 S N -0.916 114.779 115.700 -0.009 0.000 2.817 36 S HA 0.107 4.570 4.470 -0.012 0.000 0.262 36 S C 0.433 175.007 174.600 -0.043 0.000 1.051 36 S CA 0.213 58.416 58.200 0.005 0.000 1.185 36 S CB 0.230 63.462 63.200 0.053 0.000 1.152 36 S HN 0.101 nan 8.310 nan 0.000 0.653 37 N N 1.237 119.821 118.700 -0.193 0.000 2.754 37 N HA -0.221 4.512 4.740 -0.012 0.000 0.248 37 N C -0.519 174.877 175.510 -0.190 0.000 1.093 37 N CA 0.886 53.730 53.050 -0.345 0.000 0.699 37 N CB -2.415 35.977 38.487 -0.157 0.000 1.016 37 N HN 0.581 nan 8.380 nan 0.000 0.552 38 F N -3.686 116.255 119.950 -0.016 0.000 3.018 38 F HA -0.245 4.275 4.527 -0.013 0.000 0.287 38 F C 0.637 176.512 175.800 0.126 0.000 0.813 38 F CA 0.632 58.655 58.000 0.039 0.000 1.209 38 F CB -2.140 36.900 39.000 0.067 0.000 1.321 38 F HN 0.421 nan 8.300 nan 0.000 0.477 39 N N 0.718 119.560 118.700 0.237 0.000 2.469 39 N HA 0.308 5.041 4.740 -0.012 0.000 0.253 39 N C 1.170 176.779 175.510 0.165 0.000 0.970 39 N CA 0.501 53.660 53.050 0.181 0.000 0.940 39 N CB 1.221 39.775 38.487 0.112 0.000 1.128 39 N HN 0.205 nan 8.380 nan 0.000 0.503 40 T N 0.694 115.362 114.554 0.191 0.000 2.929 40 T HA -0.156 4.187 4.350 -0.012 0.000 0.271 40 T C 0.906 175.683 174.700 0.128 0.000 1.085 40 T CA 1.254 63.454 62.100 0.166 0.000 1.125 40 T CB -0.075 68.904 68.868 0.186 0.000 0.874 40 T HN 0.585 nan 8.240 nan 0.000 0.494 41 Q N 0.920 120.784 119.800 0.108 0.000 2.320 41 Q HA 0.505 4.838 4.340 -0.012 0.000 0.201 41 Q C 0.727 176.777 176.000 0.083 0.000 0.910 41 Q CA -0.240 55.619 55.803 0.094 0.000 0.946 41 Q CB 0.175 28.956 28.738 0.072 0.000 1.062 41 Q HN 0.674 nan 8.270 nan 0.000 0.503 42 A N 1.883 124.752 122.820 0.081 0.000 2.477 42 A HA 0.319 4.632 4.320 -0.012 0.000 0.246 42 A C 0.411 178.010 177.584 0.024 0.000 1.078 42 A CA 0.221 52.288 52.037 0.051 0.000 0.770 42 A CB 0.190 19.222 19.000 0.053 0.000 1.011 42 A HN 0.240 nan 8.150 nan 0.000 0.494 43 T N 0.464 114.999 114.554 -0.032 0.000 2.912 43 T HA 0.693 5.036 4.350 -0.012 0.000 0.299 43 T C -0.982 173.641 174.700 -0.129 0.000 1.052 43 T CA -1.056 60.955 62.100 -0.149 0.000 0.996 43 T CB 1.485 70.246 68.868 -0.180 0.000 1.070 43 T HN 0.587 nan 8.240 nan 0.000 0.465 44 N N 1.117 119.710 118.700 -0.177 0.000 2.324 44 N HA 0.416 5.149 4.740 -0.012 0.000 0.285 44 N C -1.268 174.169 175.510 -0.122 0.000 1.076 44 N CA -0.753 52.235 53.050 -0.103 0.000 0.864 44 N CB 3.150 41.608 38.487 -0.049 0.000 1.632 44 N HN 0.612 nan 8.380 nan 0.000 0.478 45 R N 0.984 121.436 120.500 -0.079 0.000 2.349 45 R HA 0.361 4.694 4.340 -0.012 0.000 0.299 45 R C -0.515 175.764 176.300 -0.034 0.000 1.027 45 R CA -0.231 55.831 56.100 -0.063 0.000 0.958 45 R CB 0.562 30.836 30.300 -0.043 0.000 1.047 45 R HN 0.573 nan 8.270 nan 0.000 0.468 46 N N -0.222 118.463 118.700 -0.026 0.000 2.472 46 N HA 0.139 4.872 4.740 -0.012 0.000 0.289 46 N C 0.621 176.126 175.510 -0.010 0.000 1.156 46 N CA -0.349 52.695 53.050 -0.010 0.000 0.940 46 N CB 1.537 40.024 38.487 0.000 0.000 1.200 46 N HN 0.717 nan 8.380 nan 0.000 0.511 47 T N -2.526 112.025 114.554 -0.005 0.000 2.803 47 T HA -0.217 4.126 4.350 -0.012 0.000 0.269 47 T C 1.107 175.801 174.700 -0.010 0.000 1.052 47 T CA 1.416 63.512 62.100 -0.006 0.000 1.136 47 T CB -0.402 68.465 68.868 -0.003 0.000 0.864 47 T HN 0.694 nan 8.240 nan 0.000 0.467 48 D N 1.173 121.565 120.400 -0.012 0.000 2.363 48 D HA 0.191 4.824 4.640 -0.012 0.000 0.226 48 D C 1.689 177.974 176.300 -0.025 0.000 1.020 48 D CA 0.718 54.705 54.000 -0.021 0.000 0.892 48 D CB -0.851 39.932 40.800 -0.029 0.000 0.900 48 D HN 0.679 nan 8.370 nan 0.000 0.531 49 G N -0.027 108.762 108.800 -0.018 0.000 2.217 49 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.246 49 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.246 49 G C 0.475 175.368 174.900 -0.011 0.000 0.990 49 G CA 0.440 45.531 45.100 -0.015 0.000 0.627 49 G HN 0.839 nan 8.290 nan 0.000 0.522 50 S N -0.243 115.447 115.700 -0.016 0.000 2.624 50 S HA 0.730 5.193 4.470 -0.012 0.000 0.263 50 S C 0.063 174.666 174.600 0.006 0.000 1.287 50 S CA 0.775 58.976 58.200 0.002 0.000 0.990 50 S CB 1.945 65.133 63.200 -0.019 0.000 0.950 50 S HN 0.723 nan 8.310 nan 0.000 0.561 51 T N 1.210 115.786 114.554 0.037 0.000 2.906 51 T HA 0.494 4.837 4.350 -0.012 0.000 0.295 51 T C -1.587 173.017 174.700 -0.160 0.000 1.061 51 T CA -0.782 61.241 62.100 -0.129 0.000 1.000 51 T CB 1.398 70.085 68.868 -0.300 0.000 1.103 51 T HN 0.656 nan 8.240 nan 0.000 0.486 52 D N 1.402 121.633 120.400 -0.282 0.000 2.217 52 D HA 0.419 5.052 4.640 -0.012 0.000 0.243 52 D C -1.043 175.080 176.300 -0.295 0.000 1.054 52 D CA -0.135 53.802 54.000 -0.105 0.000 0.838 52 D CB 1.521 42.320 40.800 -0.002 0.000 1.162 52 D HN 0.432 nan 8.370 nan 0.000 0.472 53 Y N 0.186 120.541 120.300 0.091 0.000 2.425 53 Y HA 0.499 5.041 4.550 -0.013 0.000 0.344 53 Y C 1.103 177.055 175.900 0.086 0.000 0.969 53 Y CA -0.342 57.806 58.100 0.080 0.000 1.052 53 Y CB 2.278 40.782 38.460 0.074 0.000 1.215 53 Y HN 0.669 nan 8.280 nan 0.000 0.451 54 G N 1.802 110.738 108.800 0.227 0.000 2.693 54 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.226 54 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.226 54 G C 0.599 175.578 174.900 0.132 0.000 1.354 54 G CA 0.017 45.217 45.100 0.167 0.000 0.873 54 G HN 0.870 nan 8.290 nan 0.000 0.562 55 I N -0.204 120.431 120.570 0.109 0.000 2.264 55 I HA -0.004 4.159 4.170 -0.012 0.000 0.248 55 I C 2.146 178.302 176.117 0.065 0.000 1.111 55 I CA 1.679 63.027 61.300 0.080 0.000 1.382 55 I CB -0.129 37.895 38.000 0.040 0.000 1.060 55 I HN 0.391 nan 8.210 nan 0.000 0.418 56 L N 0.299 121.584 121.223 0.103 0.000 2.667 56 L HA 0.169 4.502 4.340 -0.012 0.000 0.232 56 L C 0.126 177.221 176.870 0.374 0.000 1.138 56 L CA -0.126 54.820 54.840 0.176 0.000 0.921 56 L CB 0.093 42.242 42.059 0.150 0.000 1.180 56 L HN 0.214 nan 8.230 nan 0.000 0.487 57 Q N 1.193 121.143 119.800 0.250 0.000 2.443 57 Q HA -0.181 4.152 4.340 -0.012 0.000 0.337 57 Q C -0.262 175.883 176.000 0.241 0.000 1.401 57 Q CA 0.947 56.885 55.803 0.224 0.000 0.943 57 Q CB -1.566 27.292 28.738 0.199 0.000 1.177 57 Q HN 0.486 nan 8.270 nan 0.000 0.394 58 I N 1.218 121.941 120.570 0.255 0.000 2.416 58 I HA 0.075 4.238 4.170 -0.012 0.000 0.288 58 I C 1.252 177.566 176.117 0.329 0.000 1.051 58 I CA -0.047 61.389 61.300 0.227 0.000 1.375 58 I CB 0.600 38.704 38.000 0.173 0.000 1.407 58 I HN 0.153 nan 8.210 nan 0.000 0.516 59 N N 4.076 122.986 118.700 0.351 0.000 2.497 59 N HA -0.010 4.723 4.740 -0.012 0.000 0.271 59 N C 1.117 176.825 175.510 0.331 0.000 1.142 59 N CA -0.051 53.199 53.050 0.334 0.000 0.965 59 N CB 1.216 39.876 38.487 0.288 0.000 1.077 59 N HN 0.709 nan 8.380 nan 0.000 0.462 60 S N 3.431 119.289 115.700 0.263 0.000 2.447 60 S HA -0.153 4.310 4.470 -0.012 0.000 0.233 60 S C 1.787 176.374 174.600 -0.021 0.000 1.006 60 S CA 0.415 58.713 58.200 0.164 0.000 0.957 60 S CB -0.015 63.316 63.200 0.219 0.000 0.773 60 S HN 0.633 nan 8.310 nan 0.000 0.507 61 R N 0.760 121.196 120.500 -0.105 0.000 2.105 61 R HA -0.062 4.271 4.340 -0.012 0.000 0.239 61 R C 1.090 176.952 176.300 -0.730 0.000 1.135 61 R CA 1.841 57.695 56.100 -0.410 0.000 0.967 61 R CB -0.703 29.302 30.300 -0.492 0.000 0.861 61 R HN 0.620 nan 8.270 nan 0.000 0.442 62 Y N -3.790 116.319 120.300 -0.319 0.000 2.652 62 Y HA 0.191 4.733 4.550 -0.012 0.000 0.275 62 Y C 1.228 176.691 175.900 -0.728 0.000 1.133 62 Y CA -0.001 57.681 58.100 -0.696 0.000 1.246 62 Y CB -0.185 37.433 38.460 -1.403 0.000 1.334 62 Y HN 0.005 nan 8.280 nan 0.000 0.493 63 W N -0.366 121.017 121.300 0.139 0.000 3.013 63 W HA 0.339 4.992 4.660 -0.011 0.000 0.280 63 W C 0.437 176.972 176.519 0.025 0.000 1.249 63 W CA -0.081 57.308 57.345 0.073 0.000 1.577 63 W CB 0.353 29.849 29.460 0.060 0.000 1.057 63 W HN 0.004 nan 8.180 nan 0.000 0.613 64 c N -1.159 117.537 118.600 0.161 0.000 3.323 64 c HA 0.659 5.221 4.570 -0.012 0.000 0.324 64 c C -0.754 173.330 174.090 -0.010 0.000 1.428 64 c CA -1.398 54.964 56.329 0.055 0.000 1.368 64 c CB 1.079 43.593 42.510 0.006 0.000 1.731 64 c HN 0.147 nan 8.230 nan 0.000 0.455 65 N N 0.684 119.356 118.700 -0.046 0.000 2.424 65 N HA 0.514 5.247 4.740 -0.012 0.000 0.271 65 N C -0.094 175.364 175.510 -0.087 0.000 0.985 65 N CA -0.062 52.957 53.050 -0.052 0.000 0.921 65 N CB 1.083 39.547 38.487 -0.038 0.000 1.149 65 N HN 0.858 nan 8.380 nan 0.000 0.492 66 D N 2.303 122.670 120.400 -0.055 0.000 2.503 66 D HA 0.180 4.812 4.640 -0.012 0.000 0.218 66 D C 1.041 177.342 176.300 0.001 0.000 1.183 66 D CA 0.161 54.137 54.000 -0.040 0.000 0.827 66 D CB -0.414 40.404 40.800 0.029 0.000 1.034 66 D HN 0.708 nan 8.370 nan 0.000 0.510 67 G N 2.198 110.994 108.800 -0.008 0.000 2.186 67 G HA2 -0.390 3.563 3.960 -0.012 0.000 0.266 67 G HA3 -0.390 3.563 3.960 -0.012 0.000 0.266 67 G C 0.742 175.645 174.900 0.004 0.000 0.982 67 G CA 0.720 45.817 45.100 -0.004 0.000 0.670 67 G HN 0.695 nan 8.290 nan 0.000 0.533 68 R N -1.560 118.949 120.500 0.015 0.000 2.599 68 R HA 0.462 4.795 4.340 -0.012 0.000 0.451 68 R C -0.245 176.062 176.300 0.012 0.000 0.988 68 R CA 0.167 56.277 56.100 0.016 0.000 1.085 68 R CB -0.163 30.156 30.300 0.031 0.000 1.452 68 R HN 0.108 nan 8.270 nan 0.000 0.596 69 T N 1.714 116.267 114.554 -0.003 0.000 3.504 69 T HA 0.306 4.649 4.350 -0.012 0.000 0.286 69 T C -2.620 172.053 174.700 -0.045 0.000 1.530 69 T CA -1.310 60.777 62.100 -0.022 0.000 1.652 69 T CB 1.167 70.020 68.868 -0.025 0.000 0.895 69 T HN 0.039 nan 8.240 nan 0.000 0.674 70 P HA 0.127 nan 4.420 nan 0.000 0.257 70 P C 1.055 178.320 177.300 -0.059 0.000 1.153 70 P CA 1.309 64.384 63.100 -0.042 0.000 0.762 70 P CB 0.041 31.722 31.700 -0.032 0.000 0.743 71 G N 2.215 110.979 108.800 -0.061 0.000 2.246 71 G HA2 -0.184 3.769 3.960 -0.012 0.000 0.273 71 G HA3 -0.184 3.769 3.960 -0.012 0.000 0.273 71 G C 0.264 175.097 174.900 -0.112 0.000 1.055 71 G CA 0.214 45.270 45.100 -0.073 0.000 0.851 71 G HN 0.750 nan 8.290 nan 0.000 0.500 72 S N -1.327 114.296 115.700 -0.129 0.000 2.747 72 S HA 0.878 5.341 4.470 -0.012 0.000 0.300 72 S C 0.391 174.888 174.600 -0.172 0.000 1.121 72 S CA -0.945 57.134 58.200 -0.202 0.000 0.995 72 S CB 2.105 65.190 63.200 -0.191 0.000 1.113 72 S HN 0.551 nan 8.310 nan 0.000 0.547 73 R N 0.335 120.700 120.500 -0.224 0.000 2.691 73 R HA 0.438 4.771 4.340 -0.012 0.000 0.259 73 R C -0.263 175.968 176.300 -0.116 0.000 1.048 73 R CA -0.601 55.410 56.100 -0.147 0.000 1.086 73 R CB 0.625 30.840 30.300 -0.142 0.000 1.166 73 R HN 0.873 nan 8.270 nan 0.000 0.526 74 N N 1.571 120.233 118.700 -0.063 0.000 2.703 74 N HA 0.108 4.841 4.740 -0.012 0.000 0.283 74 N C 0.410 175.936 175.510 0.028 0.000 1.851 74 N CA -0.037 53.006 53.050 -0.012 0.000 0.826 74 N CB 0.542 39.023 38.487 -0.009 0.000 1.239 74 N HN 0.470 nan 8.380 nan 0.000 0.495 75 L N -0.294 120.949 121.223 0.033 0.000 2.191 75 L HA -0.111 4.222 4.340 -0.012 0.000 0.212 75 L C 1.622 178.628 176.870 0.226 0.000 1.103 75 L CA 1.028 55.937 54.840 0.114 0.000 0.769 75 L CB -0.169 41.900 42.059 0.016 0.000 0.908 75 L HN 0.568 nan 8.230 nan 0.000 0.438 76 c N -0.686 118.068 118.600 0.256 0.000 2.697 76 c HA 0.146 4.709 4.570 -0.012 0.000 0.267 76 c C 1.066 175.211 174.090 0.092 0.000 1.278 76 c CA -0.522 55.914 56.329 0.179 0.000 1.708 76 c CB -1.663 40.950 42.510 0.172 0.000 1.860 76 c HN 0.618 nan 8.230 nan 0.000 0.589 77 N N 0.965 119.710 118.700 0.075 0.000 2.696 77 N HA -0.178 4.555 4.740 -0.012 0.000 0.256 77 N C -0.781 174.741 175.510 0.021 0.000 1.031 77 N CA 0.952 54.024 53.050 0.038 0.000 0.730 77 N CB -0.946 37.559 38.487 0.032 0.000 0.894 77 N HN 0.783 nan 8.380 nan 0.000 0.544 78 I N -4.720 115.859 120.570 0.015 0.000 2.918 78 I HA 0.699 4.862 4.170 -0.012 0.000 0.301 78 I C -2.819 173.278 176.117 -0.035 0.000 1.312 78 I CA -2.457 58.838 61.300 -0.008 0.000 1.007 78 I CB 2.560 40.555 38.000 -0.009 0.000 1.281 78 I HN -0.278 nan 8.210 nan 0.000 0.440 79 P HA 0.228 nan 4.420 nan 0.000 0.280 79 P C 0.461 177.668 177.300 -0.154 0.000 1.244 79 P CA -0.319 62.726 63.100 -0.091 0.000 0.784 79 P CB 1.125 32.783 31.700 -0.070 0.000 0.913 80 c N 1.486 119.916 118.600 -0.283 0.000 2.403 80 c HA -0.154 4.409 4.570 -0.012 0.000 0.279 80 c C 2.840 176.655 174.090 -0.458 0.000 1.269 80 c CA 1.929 57.913 56.329 -0.574 0.000 1.774 80 c CB -1.910 39.820 42.510 -1.300 0.000 1.993 80 c HN 0.718 nan 8.230 nan 0.000 0.496 81 S N 1.740 117.276 115.700 -0.273 0.000 2.419 81 S HA -0.079 4.384 4.470 -0.012 0.000 0.233 81 S C 1.902 176.469 174.600 -0.054 0.000 1.016 81 S CA 1.284 59.421 58.200 -0.106 0.000 0.974 81 S CB -0.475 62.695 63.200 -0.050 0.000 0.786 81 S HN 0.646 nan 8.310 nan 0.000 0.492 82 A N 1.792 124.573 122.820 -0.065 0.000 2.019 82 A HA 0.168 4.481 4.320 -0.012 0.000 0.219 82 A C 2.154 179.728 177.584 -0.017 0.000 1.164 82 A CA 1.183 53.200 52.037 -0.034 0.000 0.644 82 A CB -0.747 18.232 19.000 -0.036 0.000 0.805 82 A HN 0.605 nan 8.150 nan 0.000 0.449 83 L N -0.855 120.358 121.223 -0.018 0.000 2.552 83 L HA 0.058 4.391 4.340 -0.012 0.000 0.227 83 L C 1.615 178.532 176.870 0.077 0.000 1.146 83 L CA 0.219 55.077 54.840 0.029 0.000 0.858 83 L CB -0.195 41.894 42.059 0.049 0.000 0.969 83 L HN 0.367 nan 8.230 nan 0.000 0.451 84 L N -1.603 119.665 121.223 0.075 0.000 2.585 84 L HA 0.112 4.445 4.340 -0.012 0.000 0.226 84 L C 1.462 178.379 176.870 0.078 0.000 1.113 84 L CA -0.160 54.741 54.840 0.102 0.000 0.876 84 L CB 0.138 42.269 42.059 0.119 0.000 1.072 84 L HN 0.102 nan 8.230 nan 0.000 0.468 85 S N 0.153 115.886 115.700 0.055 0.000 2.569 85 S HA -0.062 4.401 4.470 -0.012 0.000 0.274 85 S C 1.598 176.240 174.600 0.071 0.000 1.353 85 S CA 0.291 58.519 58.200 0.047 0.000 1.023 85 S CB 0.991 64.207 63.200 0.026 0.000 0.876 85 S HN 0.407 nan 8.310 nan 0.000 0.540 86 S N 1.643 117.373 115.700 0.051 0.000 2.423 86 S HA -0.076 4.387 4.470 -0.012 0.000 0.231 86 S C 0.517 175.182 174.600 0.108 0.000 1.014 86 S CA 0.713 58.939 58.200 0.044 0.000 0.965 86 S CB -0.373 62.813 63.200 -0.022 0.000 0.785 86 S HN 0.815 nan 8.310 nan 0.000 0.495 87 D N 1.935 122.383 120.400 0.080 0.000 2.316 87 D HA 0.169 4.802 4.640 -0.012 0.000 0.245 87 D C 1.029 177.349 176.300 0.034 0.000 1.171 87 D CA -0.682 53.364 54.000 0.076 0.000 0.856 87 D CB 0.805 41.630 40.800 0.041 0.000 1.090 87 D HN 0.465 nan 8.370 nan 0.000 0.476 88 I N 1.075 121.646 120.570 0.002 0.000 3.564 88 I HA -0.032 4.131 4.170 -0.012 0.000 0.294 88 I C 1.148 177.076 176.117 -0.316 0.000 1.289 88 I CA -0.138 61.074 61.300 -0.146 0.000 1.325 88 I CB -0.218 37.644 38.000 -0.230 0.000 1.039 88 I HN 0.105 nan 8.210 nan 0.000 0.474 89 T N 2.088 116.436 114.554 -0.345 0.000 2.597 89 T HA -0.274 4.069 4.350 -0.012 0.000 0.267 89 T C 2.174 176.734 174.700 -0.233 0.000 1.053 89 T CA 2.293 64.162 62.100 -0.385 0.000 1.165 89 T CB -0.447 68.336 68.868 -0.141 0.000 0.863 89 T HN 0.646 nan 8.240 nan 0.000 0.427 90 A N 1.227 123.967 122.820 -0.133 0.000 1.908 90 A HA -0.137 4.176 4.320 -0.012 0.000 0.218 90 A C 2.656 180.177 177.584 -0.105 0.000 1.181 90 A CA 2.183 54.165 52.037 -0.092 0.000 0.627 90 A CB -1.040 17.929 19.000 -0.052 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.445 91 S N -0.664 114.969 115.700 -0.112 0.000 2.370 91 S HA -0.142 4.321 4.470 -0.012 0.000 0.226 91 S C 1.890 176.390 174.600 -0.166 0.000 1.033 91 S CA 1.534 59.675 58.200 -0.098 0.000 1.011 91 S CB -0.429 62.723 63.200 -0.081 0.000 0.852 91 S HN 0.357 nan 8.310 nan 0.000 0.457 92 V N 2.736 122.490 119.914 -0.267 0.000 2.427 92 V HA -0.123 3.990 4.120 -0.012 0.000 0.248 92 V C 2.024 177.924 176.094 -0.323 0.000 1.051 92 V CA 1.408 63.492 62.300 -0.360 0.000 1.048 92 V CB -0.740 30.813 31.823 -0.451 0.000 0.666 92 V HN 0.417 nan 8.190 nan 0.000 0.456 93 N N -0.469 118.088 118.700 -0.238 0.000 2.120 93 N HA -0.171 4.562 4.740 -0.012 0.000 0.188 93 N C 1.873 177.287 175.510 -0.160 0.000 1.024 93 N CA 1.729 54.667 53.050 -0.186 0.000 0.852 93 N CB -0.917 37.502 38.487 -0.113 0.000 1.003 93 N HN 0.539 nan 8.380 nan 0.000 0.424 94 c N 1.141 119.663 118.600 -0.131 0.000 2.453 94 c HA 0.111 4.674 4.570 -0.012 0.000 0.277 94 c C 2.797 176.777 174.090 -0.185 0.000 1.262 94 c CA 1.037 57.299 56.329 -0.112 0.000 1.718 94 c CB -1.244 41.235 42.510 -0.053 0.000 2.031 94 c HN 0.473 nan 8.230 nan 0.000 0.480 95 A N 0.353 123.090 122.820 -0.138 0.000 1.948 95 A HA -0.242 4.071 4.320 -0.012 0.000 0.220 95 A C 2.215 179.768 177.584 -0.052 0.000 1.177 95 A CA 2.073 54.110 52.037 0.001 0.000 0.636 95 A CB -0.648 18.290 19.000 -0.102 0.000 0.815 95 A HN 0.781 nan 8.150 nan 0.000 0.449 96 K N -0.259 119.988 120.400 -0.254 0.000 2.097 96 K HA -0.146 4.167 4.320 -0.012 0.000 0.206 96 K C 2.012 178.598 176.600 -0.023 0.000 1.049 96 K CA 1.631 57.732 56.287 -0.310 0.000 0.933 96 K CB -0.154 31.985 32.500 -0.603 0.000 0.717 96 K HN 0.538 nan 8.250 nan 0.000 0.442 97 K N 0.546 120.899 120.400 -0.078 0.000 2.062 97 K HA -0.042 4.271 4.320 -0.012 0.000 0.205 97 K C 2.141 178.661 176.600 -0.135 0.000 1.051 97 K CA 1.036 57.306 56.287 -0.028 0.000 0.941 97 K CB -0.144 32.359 32.500 0.006 0.000 0.719 97 K HN 0.087 nan 8.250 nan 0.000 0.440 98 I N 0.961 121.262 120.570 -0.449 0.000 2.142 98 I HA -0.262 3.901 4.170 -0.012 0.000 0.240 98 I C 2.413 178.393 176.117 -0.228 0.000 1.078 98 I CA 0.987 61.848 61.300 -0.732 0.000 1.343 98 I CB -0.391 36.909 38.000 -1.166 0.000 1.046 98 I HN -0.052 nan 8.210 nan 0.000 0.405 99 V N 0.241 120.171 119.914 0.026 0.000 2.594 99 V HA -0.235 3.878 4.120 -0.012 0.000 0.253 99 V C 2.155 178.347 176.094 0.163 0.000 1.069 99 V CA 2.226 64.631 62.300 0.175 0.000 1.082 99 V CB -0.165 31.901 31.823 0.404 0.000 0.680 99 V HN 0.401 nan 8.190 nan 0.000 0.469 100 S N -0.849 114.949 115.700 0.163 0.000 2.593 100 S HA -0.021 4.442 4.470 -0.012 0.000 0.217 100 S C 1.320 175.981 174.600 0.103 0.000 0.966 100 S CA 0.544 58.831 58.200 0.146 0.000 0.914 100 S CB -0.083 63.215 63.200 0.164 0.000 0.776 100 S HN 0.662 nan 8.310 nan 0.000 0.523 101 D N 0.998 121.451 120.400 0.089 0.000 2.371 101 D HA 0.122 4.755 4.640 -0.012 0.000 0.221 101 D C 1.508 177.847 176.300 0.064 0.000 0.986 101 D CA 1.067 55.128 54.000 0.102 0.000 0.899 101 D CB -0.090 40.822 40.800 0.186 0.000 0.902 101 D HN 0.472 nan 8.370 nan 0.000 0.530 102 G N -0.320 108.515 108.800 0.058 0.000 2.428 102 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.199 102 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.199 102 G C 1.031 175.960 174.900 0.048 0.000 1.005 102 G CA -0.030 45.099 45.100 0.047 0.000 0.671 102 G HN 0.253 nan 8.290 nan 0.000 0.485 103 N N 1.762 120.484 118.700 0.037 0.000 2.236 103 N HA 0.344 5.077 4.740 -0.012 0.000 0.196 103 N C 1.607 177.150 175.510 0.056 0.000 1.114 103 N CA 1.418 54.494 53.050 0.043 0.000 0.859 103 N CB 0.999 39.497 38.487 0.018 0.000 0.982 103 N HN 1.257 nan 8.380 nan 0.000 0.493 104 G N 2.115 110.950 108.800 0.059 0.000 2.582 104 G HA2 -0.356 3.597 3.960 -0.012 0.000 0.288 104 G HA3 -0.356 3.597 3.960 -0.012 0.000 0.288 104 G C 0.795 175.592 174.900 -0.173 0.000 1.247 104 G CA 0.393 45.526 45.100 0.055 0.000 0.972 104 G HN 0.243 nan 8.290 nan 0.000 0.557 105 M N 1.644 120.887 119.600 -0.595 0.000 2.686 105 M HA 0.027 4.500 4.480 -0.012 0.000 0.246 105 M C 1.983 178.130 176.300 -0.255 0.000 1.096 105 M CA 0.656 55.419 55.300 -0.896 0.000 1.076 105 M CB -0.365 30.782 32.600 -2.421 0.000 1.504 105 M HN 0.475 nan 8.290 nan 0.000 0.524 106 N N 1.142 119.869 118.700 0.045 0.000 2.519 106 N HA -0.085 4.648 4.740 -0.012 0.000 0.186 106 N C 1.629 177.212 175.510 0.121 0.000 1.062 106 N CA 1.113 54.323 53.050 0.267 0.000 0.910 106 N CB -0.077 38.551 38.487 0.235 0.000 0.958 106 N HN 0.370 nan 8.380 nan 0.000 0.445 107 A N 0.471 123.264 122.820 -0.045 0.000 2.019 107 A HA -0.104 4.209 4.320 -0.012 0.000 0.219 107 A C 0.701 178.118 177.584 -0.277 0.000 1.164 107 A CA 0.542 52.423 52.037 -0.259 0.000 0.644 107 A CB -0.218 18.427 19.000 -0.591 0.000 0.805 107 A HN 0.298 nan 8.150 nan 0.000 0.449 108 W N -0.073 121.226 121.300 -0.002 0.000 2.311 108 W HA 0.360 5.013 4.660 -0.012 0.000 0.317 108 W C 1.127 177.730 176.519 0.140 0.000 1.065 108 W CA -0.694 56.682 57.345 0.052 0.000 1.364 108 W CB 1.036 30.498 29.460 0.003 0.000 1.233 108 W HN 0.056 nan 8.180 nan 0.000 0.409 109 V N 4.874 124.941 119.914 0.255 0.000 2.332 109 V HA -0.321 3.792 4.120 -0.012 0.000 0.248 109 V C 2.023 178.221 176.094 0.174 0.000 1.055 109 V CA 3.090 65.498 62.300 0.180 0.000 1.038 109 V CB -0.356 31.532 31.823 0.109 0.000 0.651 109 V HN 0.596 nan 8.190 nan 0.000 0.450 110 A N -1.320 121.619 122.820 0.198 0.000 1.969 110 A HA -0.238 4.075 4.320 -0.012 0.000 0.218 110 A C 1.916 179.593 177.584 0.154 0.000 1.169 110 A CA 1.776 53.896 52.037 0.138 0.000 0.635 110 A CB -1.012 18.094 19.000 0.176 0.000 0.810 110 A HN 0.901 nan 8.150 nan 0.000 0.445 111 W N 0.558 121.902 121.300 0.074 0.000 2.378 111 W HA -0.150 4.502 4.660 -0.013 0.000 0.313 111 W C 2.369 178.899 176.519 0.018 0.000 1.197 111 W CA 1.906 59.260 57.345 0.014 0.000 1.304 111 W CB -0.254 29.176 29.460 -0.051 0.000 1.148 111 W HN 0.271 nan 8.180 nan 0.000 0.494 112 R N 0.223 120.821 120.500 0.163 0.000 2.103 112 R HA -0.214 4.119 4.340 -0.012 0.000 0.242 112 R C 1.765 177.945 176.300 -0.200 0.000 1.142 112 R CA 2.108 58.174 56.100 -0.058 0.000 0.960 112 R CB -0.558 29.837 30.300 0.158 0.000 0.858 112 R HN 0.188 nan 8.270 nan 0.000 0.439 113 N N -0.288 118.340 118.700 -0.120 0.000 2.415 113 N HA -0.017 4.716 4.740 -0.012 0.000 0.176 113 N C 0.892 176.283 175.510 -0.199 0.000 1.042 113 N CA 0.866 53.834 53.050 -0.138 0.000 0.902 113 N CB 0.313 38.747 38.487 -0.088 0.000 0.986 113 N HN 0.300 nan 8.380 nan 0.000 0.447 114 R N -1.560 118.796 120.500 -0.240 0.000 2.521 114 R HA 0.338 4.671 4.340 -0.012 0.000 0.289 114 R C 0.853 177.041 176.300 -0.186 0.000 0.936 114 R CA 0.038 55.963 56.100 -0.293 0.000 1.089 114 R CB 0.481 30.423 30.300 -0.596 0.000 1.348 114 R HN 0.115 nan 8.270 nan 0.000 0.536 115 c N 0.494 118.916 118.600 -0.296 0.000 2.553 115 c HA 0.186 4.749 4.570 -0.012 0.000 0.447 115 c C 1.010 174.787 174.090 -0.521 0.000 1.351 115 c CA -0.483 55.665 56.329 -0.301 0.000 2.354 115 c CB 0.113 42.453 42.510 -0.282 0.000 2.905 115 c HN 0.264 nan 8.230 nan 0.000 0.554 116 K N 1.464 121.251 120.400 -1.023 0.000 2.491 116 K HA 0.277 4.590 4.320 -0.012 0.000 0.279 116 K C 1.108 177.487 176.600 -0.369 0.000 1.026 116 K CA 1.264 56.992 56.287 -0.933 0.000 1.070 116 K CB -0.236 31.608 32.500 -1.093 0.000 0.887 116 K HN 0.659 nan 8.250 nan 0.000 0.481 117 G N 2.719 111.403 108.800 -0.194 0.000 2.168 117 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.257 117 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.257 117 G C 0.133 175.004 174.900 -0.048 0.000 0.997 117 G CA 0.782 45.834 45.100 -0.081 0.000 0.708 117 G HN 0.842 nan 8.290 nan 0.000 0.520 118 T N -3.076 111.460 114.554 -0.030 0.000 2.937 118 T HA 0.562 4.905 4.350 -0.012 0.000 0.283 118 T C -0.095 174.646 174.700 0.068 0.000 1.012 118 T CA 0.079 62.193 62.100 0.024 0.000 0.997 118 T CB 2.128 71.032 68.868 0.059 0.000 1.136 118 T HN 0.080 nan 8.240 nan 0.000 0.551 119 D N 0.946 121.388 120.400 0.070 0.000 2.508 119 D HA 0.219 4.852 4.640 -0.012 0.000 0.224 119 D C 1.596 177.972 176.300 0.127 0.000 1.171 119 D CA -0.342 53.701 54.000 0.071 0.000 1.006 119 D CB -0.223 40.594 40.800 0.028 0.000 1.073 119 D HN 0.525 nan 8.370 nan 0.000 0.513 120 V N 1.072 121.107 119.914 0.201 0.000 3.026 120 V HA -0.266 3.847 4.120 -0.012 0.000 0.265 120 V C 1.733 178.007 176.094 0.300 0.000 1.121 120 V CA 1.206 63.718 62.300 0.354 0.000 1.142 120 V CB -0.919 31.092 31.823 0.313 0.000 0.730 120 V HN 0.448 nan 8.190 nan 0.000 0.503 121 Q N 1.632 121.532 119.800 0.166 0.000 2.124 121 Q HA -0.091 4.242 4.340 -0.012 0.000 0.202 121 Q C 2.520 178.567 176.000 0.079 0.000 0.977 121 Q CA 1.812 57.686 55.803 0.119 0.000 0.850 121 Q CB -0.593 28.186 28.738 0.069 0.000 0.901 121 Q HN 0.727 nan 8.270 nan 0.000 0.429 122 A N 0.901 123.718 122.820 -0.004 0.000 1.958 122 A HA -0.207 4.106 4.320 -0.012 0.000 0.221 122 A C 1.530 179.001 177.584 -0.188 0.000 1.178 122 A CA 1.437 53.381 52.037 -0.155 0.000 0.642 122 A CB -1.169 17.645 19.000 -0.309 0.000 0.816 122 A HN 0.580 nan 8.150 nan 0.000 0.453 123 W N 0.063 121.398 121.300 0.060 0.000 2.468 123 W HA -0.020 4.632 4.660 -0.014 0.000 0.262 123 W C 1.669 178.216 176.519 0.047 0.000 1.241 123 W CA 1.007 58.390 57.345 0.063 0.000 1.232 123 W CB -0.232 29.275 29.460 0.078 0.000 1.124 123 W HN 0.551 nan 8.180 nan 0.000 0.597 124 I N -0.539 120.152 120.570 0.201 0.000 4.025 124 I HA 0.275 4.438 4.170 -0.012 0.000 0.336 124 I C 1.134 177.292 176.117 0.068 0.000 1.390 124 I CA -0.651 60.727 61.300 0.129 0.000 1.099 124 I CB -0.524 37.549 38.000 0.123 0.000 1.049 124 I HN -0.237 nan 8.210 nan 0.000 0.394 125 R N 1.889 122.411 120.500 0.037 0.000 2.640 125 R HA 0.201 4.534 4.340 -0.012 0.000 0.270 125 R C 0.890 177.198 176.300 0.013 0.000 1.024 125 R CA 0.780 56.886 56.100 0.009 0.000 1.085 125 R CB -0.076 30.210 30.300 -0.024 0.000 0.963 125 R HN 0.430 nan 8.270 nan 0.000 0.426 126 G N 1.731 110.538 108.800 0.011 0.000 2.196 126 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.268 126 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.268 126 G C 0.088 174.997 174.900 0.015 0.000 0.975 126 G CA 0.374 45.481 45.100 0.010 0.000 0.648 126 G HN 0.765 nan 8.290 nan 0.000 0.538 127 c N 0.041 118.654 118.600 0.022 0.000 2.539 127 c HA 0.635 5.198 4.570 -0.012 0.000 0.392 127 c C 1.178 175.278 174.090 0.016 0.000 1.269 127 c CA -0.729 55.613 56.329 0.020 0.000 2.250 127 c CB 1.011 43.536 42.510 0.025 0.000 2.584 127 c HN 0.514 nan 8.230 nan 0.000 0.589 128 R N 2.291 122.799 120.500 0.012 0.000 2.287 128 R HA 0.570 4.903 4.340 -0.012 0.000 0.327 128 R C -0.818 175.487 176.300 0.008 0.000 1.109 128 R CA -0.088 56.018 56.100 0.009 0.000 1.013 128 R CB -0.062 30.242 30.300 0.006 0.000 1.126 128 R HN 0.701 nan 8.270 nan 0.000 0.503 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502