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 2x52_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSGME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GKTcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGYcG LGSEFcGEGc QNGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.217 176.300 -0.139 0.000 0.893 2 R CA 0.000 55.951 56.100 -0.249 0.000 0.921 2 R CB 0.000 30.145 30.300 -0.258 0.000 0.687 3 c N -1.692 116.828 118.600 -0.133 0.000 3.028 3 c HA 0.957 5.528 4.570 0.001 0.000 0.338 3 c C 1.264 175.316 174.090 -0.063 0.000 1.366 3 c CA 0.248 56.535 56.329 -0.071 0.000 1.610 3 c CB 1.018 43.505 42.510 -0.039 0.000 2.063 3 c HN 1.250 nan 8.230 nan 0.000 0.463 4 G N 0.257 109.029 108.800 -0.047 0.000 2.581 4 G HA2 -0.341 3.620 3.960 0.001 0.000 0.291 4 G HA3 -0.341 3.620 3.960 0.001 0.000 0.291 4 G C 0.791 175.665 174.900 -0.044 0.000 1.277 4 G CA 1.112 46.186 45.100 -0.044 0.000 0.959 4 G HN 1.310 nan 8.290 nan 0.000 0.554 5 E N -0.480 119.695 120.200 -0.042 0.000 2.114 5 E HA -0.257 4.094 4.350 0.001 0.000 0.199 5 E C 2.340 178.919 176.600 -0.035 0.000 1.008 5 E CA 2.053 58.431 56.400 -0.035 0.000 0.810 5 E CB -0.147 29.532 29.700 -0.035 0.000 0.739 5 E HN 0.528 nan 8.360 nan 0.000 0.456 6 Q N -1.070 118.703 119.800 -0.044 0.000 2.466 6 Q HA 0.135 4.476 4.340 0.001 0.000 0.210 6 Q C 0.267 176.230 176.000 -0.062 0.000 0.961 6 Q CA 0.809 56.582 55.803 -0.050 0.000 0.953 6 Q CB 1.145 29.844 28.738 -0.065 0.000 1.011 6 Q HN 0.253 nan 8.270 nan 0.000 0.516 7 G N -1.101 107.666 108.800 -0.055 0.000 4.973 7 G HA2 0.233 4.194 3.960 0.001 0.000 0.211 7 G HA3 0.233 4.194 3.960 0.001 0.000 0.211 7 G C -0.419 174.460 174.900 -0.035 0.000 0.784 7 G CA -0.459 44.611 45.100 -0.051 0.000 0.657 7 G HN -0.020 nan 8.290 nan 0.000 0.480 8 S N -0.557 115.127 115.700 -0.027 0.000 3.549 8 S HA -0.151 4.320 4.470 0.001 0.000 0.366 8 S C 1.941 176.528 174.600 -0.021 0.000 1.012 8 S CA 1.492 59.681 58.200 -0.019 0.000 1.141 8 S CB -1.417 61.776 63.200 -0.012 0.000 0.910 8 S HN 2.452 nan 8.310 nan 0.000 0.471 9 G N -0.315 108.468 108.800 -0.027 0.000 2.168 9 G HA2 -0.350 3.611 3.960 0.001 0.000 0.257 9 G HA3 -0.350 3.611 3.960 0.001 0.000 0.257 9 G C 0.158 175.039 174.900 -0.031 0.000 0.997 9 G CA 0.448 45.531 45.100 -0.030 0.000 0.708 9 G HN 0.556 nan 8.290 nan 0.000 0.520 10 M N 0.347 119.929 119.600 -0.031 0.000 2.246 10 M HA 0.177 4.657 4.480 0.001 0.000 0.327 10 M C 0.776 177.057 176.300 -0.031 0.000 1.090 10 M CA 1.217 56.500 55.300 -0.029 0.000 1.087 10 M CB -0.119 32.461 32.600 -0.032 0.000 1.587 10 M HN 0.411 nan 8.290 nan 0.000 0.444 11 E N 0.608 120.793 120.200 -0.026 0.000 2.244 11 E HA 0.381 4.731 4.350 0.001 0.000 0.266 11 E C -1.073 175.519 176.600 -0.014 0.000 0.914 11 E CA -0.857 55.527 56.400 -0.026 0.000 0.794 11 E CB 1.735 31.414 29.700 -0.034 0.000 1.210 11 E HN 0.611 nan 8.360 nan 0.000 0.414 12 c N 3.005 121.600 118.600 -0.009 0.000 2.604 12 c HA 0.338 4.909 4.570 0.001 0.000 0.396 12 c C -1.763 172.332 174.090 0.009 0.000 1.282 12 c CA -1.188 55.140 56.329 -0.002 0.000 2.292 12 c CB -0.656 41.851 42.510 -0.004 0.000 2.633 12 c HN 0.573 nan 8.230 nan 0.000 0.620 13 P HA 0.171 nan 4.420 nan 0.000 0.275 13 P C -0.490 176.825 177.300 0.024 0.000 1.228 13 P CA 0.131 63.241 63.100 0.016 0.000 0.786 13 P CB 0.178 31.883 31.700 0.008 0.000 0.927 14 N N 1.793 120.517 118.700 0.039 0.000 2.758 14 N HA -0.199 4.541 4.740 0.001 0.000 0.248 14 N C -0.206 175.347 175.510 0.071 0.000 1.076 14 N CA 0.266 53.343 53.050 0.046 0.000 0.696 14 N CB -1.485 37.016 38.487 0.024 0.000 0.979 14 N HN 0.515 nan 8.380 nan 0.000 0.550 15 N N -2.481 116.285 118.700 0.110 0.000 2.753 15 N HA -0.197 4.543 4.740 0.001 0.000 0.251 15 N C -0.389 175.179 175.510 0.095 0.000 1.097 15 N CA 0.888 54.031 53.050 0.154 0.000 0.786 15 N CB -0.692 37.922 38.487 0.212 0.000 1.137 15 N HN 0.298 nan 8.380 nan 0.000 0.566 16 L N 0.910 122.160 121.223 0.045 0.000 2.506 16 L HA -0.015 4.325 4.340 0.001 0.000 0.281 16 L C 0.931 177.807 176.870 0.010 0.000 1.228 16 L CA 0.258 55.099 54.840 0.002 0.000 0.850 16 L CB 0.241 42.274 42.059 -0.043 0.000 1.110 16 L HN 0.201 nan 8.230 nan 0.000 0.496 17 c N 1.689 120.288 118.600 -0.001 0.000 2.388 17 c HA 0.274 4.845 4.570 0.001 0.000 0.362 17 c C 0.538 174.673 174.090 0.074 0.000 1.266 17 c CA -1.249 55.099 56.329 0.031 0.000 2.028 17 c CB 0.452 42.977 42.510 0.025 0.000 2.440 17 c HN 0.852 nan 8.230 nan 0.000 0.547 18 c N 5.112 123.748 118.600 0.060 0.000 2.256 18 c HA 0.476 5.046 4.570 0.001 0.000 0.333 18 c C 1.172 175.312 174.090 0.083 0.000 1.183 18 c CA -0.165 56.214 56.329 0.084 0.000 1.692 18 c CB -1.626 40.896 42.510 0.019 0.000 2.274 18 c HN 1.097 nan 8.230 nan 0.000 0.509 19 S N 4.577 120.384 115.700 0.180 0.000 2.598 19 S HA 0.009 4.479 4.470 0.001 0.000 0.256 19 S C 1.292 175.845 174.600 -0.077 0.000 1.350 19 S CA 0.458 58.674 58.200 0.026 0.000 0.984 19 S CB 0.480 63.677 63.200 -0.004 0.000 0.930 19 S HN 0.900 nan 8.310 nan 0.000 0.577 20 Q N -0.204 119.440 119.800 -0.259 0.000 2.364 20 Q HA -0.148 4.193 4.340 0.001 0.000 0.209 20 Q C 0.616 176.374 176.000 -0.402 0.000 0.977 20 Q CA 1.560 57.131 55.803 -0.387 0.000 0.885 20 Q CB -0.629 27.765 28.738 -0.573 0.000 0.941 20 Q HN 0.895 nan 8.270 nan 0.000 0.464 21 Y N 0.415 120.740 120.300 0.042 0.000 2.457 21 Y HA 0.369 4.920 4.550 0.003 0.000 0.263 21 Y C 1.206 177.147 175.900 0.069 0.000 1.164 21 Y CA -0.097 58.068 58.100 0.107 0.000 1.274 21 Y CB 0.607 39.188 38.460 0.202 0.000 1.097 21 Y HN 0.246 nan 8.280 nan 0.000 0.523 22 G N 0.174 109.030 108.800 0.093 0.000 2.326 22 G HA2 -0.300 3.661 3.960 0.001 0.000 0.286 22 G HA3 -0.300 3.661 3.960 0.001 0.000 0.286 22 G C -0.821 173.935 174.900 -0.240 0.000 1.096 22 G CA -0.321 44.736 45.100 -0.071 0.000 1.003 22 G HN 0.354 nan 8.290 nan 0.000 0.503 23 Y N -1.421 118.979 120.300 0.166 0.000 2.477 23 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 23 Y C 0.882 176.931 175.900 0.247 0.000 0.981 23 Y CA -1.069 57.156 58.100 0.208 0.000 1.033 23 Y CB 1.606 40.231 38.460 0.276 0.000 1.245 23 Y HN 0.335 nan 8.280 nan 0.000 0.455 24 c N 2.448 121.188 118.600 0.233 0.000 2.435 24 c HA 0.854 5.424 4.570 0.001 0.000 0.375 24 c C 0.889 174.771 174.090 -0.348 0.000 1.281 24 c CA -0.006 56.328 56.329 0.010 0.000 1.963 24 c CB -0.597 41.905 42.510 -0.012 0.000 2.490 24 c HN 1.024 nan 8.230 nan 0.000 0.557 25 G N 2.607 110.975 108.800 -0.720 0.000 2.570 25 G HA2 0.656 4.617 3.960 0.001 0.000 0.310 25 G HA3 0.656 4.617 3.960 0.001 0.000 0.310 25 G C -1.791 172.742 174.900 -0.613 0.000 1.266 25 G CA -0.419 43.967 45.100 -1.191 0.000 0.825 25 G HN 0.544 nan 8.290 nan 0.000 0.483 26 M N -0.357 118.992 119.600 -0.418 0.000 2.531 26 M HA 0.748 5.229 4.480 0.001 0.000 0.286 26 M C 0.021 176.389 176.300 0.113 0.000 1.232 26 M CA 0.766 56.034 55.300 -0.054 0.000 0.877 26 M CB 1.626 34.217 32.600 -0.015 0.000 1.726 26 M HN 2.582 nan 8.290 nan 0.000 0.463 27 G N 1.673 110.555 108.800 0.138 0.000 2.592 27 G HA2 0.099 4.060 3.960 0.001 0.000 0.684 27 G HA3 0.099 4.060 3.960 0.001 0.000 0.684 27 G C 0.306 175.125 174.900 -0.135 0.000 1.291 27 G CA -0.110 45.092 45.100 0.170 0.000 0.891 27 G HN 1.528 nan 8.290 nan 0.000 0.544 28 G N -0.706 107.993 108.800 -0.168 0.000 2.505 28 G HA2 -0.174 3.786 3.960 0.001 0.000 0.220 28 G HA3 -0.174 3.786 3.960 0.001 0.000 0.220 28 G C 1.229 175.904 174.900 -0.375 0.000 1.145 28 G CA 1.909 46.702 45.100 -0.511 0.000 0.761 28 G HN 0.777 nan 8.290 nan 0.000 0.571 29 D N -0.938 119.337 120.400 -0.208 0.000 2.350 29 D HA -0.003 4.638 4.640 0.001 0.000 0.216 29 D C 1.565 177.562 176.300 -0.504 0.000 0.968 29 D CA 0.770 54.580 54.000 -0.317 0.000 0.894 29 D CB 0.066 40.665 40.800 -0.335 0.000 0.909 29 D HN 0.533 nan 8.370 nan 0.000 0.520 30 Y N -1.061 119.125 120.300 -0.190 0.000 2.576 30 Y HA 0.089 4.639 4.550 0.001 0.000 0.282 30 Y C 2.426 178.164 175.900 -0.270 0.000 1.139 30 Y CA 0.037 58.041 58.100 -0.159 0.000 1.265 30 Y CB -0.191 38.214 38.460 -0.091 0.000 1.376 30 Y HN -0.058 nan 8.280 nan 0.000 0.511 31 c N 0.365 118.785 118.600 -0.301 0.000 2.495 31 c HA 0.278 4.848 4.570 0.001 0.000 0.275 31 c C 2.001 175.590 174.090 -0.835 0.000 1.392 31 c CA 0.384 56.371 56.329 -0.571 0.000 1.766 31 c CB -1.470 40.582 42.510 -0.764 0.000 1.933 31 c HN 0.591 nan 8.230 nan 0.000 0.519 32 G N 0.239 108.489 108.800 -0.917 0.000 2.580 32 G HA2 0.165 4.126 3.960 0.001 0.000 0.225 32 G HA3 0.165 4.126 3.960 0.001 0.000 0.225 32 G C -0.064 174.711 174.900 -0.208 0.000 1.521 32 G CA -0.432 44.330 45.100 -0.563 0.000 1.068 32 G HN 0.480 nan 8.290 nan 0.000 0.564 33 K N 0.055 120.395 120.400 -0.100 0.000 2.511 33 K HA 0.278 4.598 4.320 0.001 0.000 0.280 33 K C 1.144 177.670 176.600 -0.122 0.000 1.008 33 K CA 1.101 57.347 56.287 -0.068 0.000 1.050 33 K CB -0.219 32.258 32.500 -0.038 0.000 0.889 33 K HN 1.212 nan 8.250 nan 0.000 0.484 34 G N 2.789 111.524 108.800 -0.108 0.000 2.217 34 G HA2 -0.306 3.654 3.960 0.001 0.000 0.246 34 G HA3 -0.306 3.654 3.960 0.001 0.000 0.246 34 G C 0.337 175.157 174.900 -0.132 0.000 0.990 34 G CA -0.032 44.981 45.100 -0.145 0.000 0.627 34 G HN 0.847 nan 8.290 nan 0.000 0.522 35 c N 1.734 120.266 118.600 -0.114 0.000 2.523 35 c HA 0.403 4.974 4.570 0.001 0.000 0.406 35 c C 2.048 176.102 174.090 -0.060 0.000 1.449 35 c CA 1.258 57.535 56.329 -0.087 0.000 1.588 35 c CB -0.038 42.418 42.510 -0.091 0.000 2.514 35 c HN 0.639 nan 8.230 nan 0.000 0.606 36 Q N 2.833 122.602 119.800 -0.051 0.000 2.226 36 Q HA 0.131 4.471 4.340 0.001 0.000 0.199 36 Q C 0.352 176.325 176.000 -0.046 0.000 0.945 36 Q CA 0.911 56.685 55.803 -0.048 0.000 0.861 36 Q CB 0.179 28.888 28.738 -0.049 0.000 0.953 36 Q HN 0.973 nan 8.270 nan 0.000 0.490 37 N N -1.819 116.856 118.700 -0.041 0.000 3.106 37 N HA 0.509 5.250 4.740 0.001 0.000 0.253 37 N C -0.114 175.374 175.510 -0.038 0.000 1.506 37 N CA 0.007 53.020 53.050 -0.061 0.000 0.876 37 N CB 0.710 39.148 38.487 -0.083 0.000 1.452 37 N HN 0.119 nan 8.380 nan 0.000 0.542 38 G N -0.572 108.188 108.800 -0.065 0.000 2.527 38 G HA2 0.288 4.249 3.960 0.001 0.000 0.227 38 G HA3 0.288 4.249 3.960 0.001 0.000 0.227 38 G C -0.260 174.725 174.900 0.142 0.000 1.291 38 G CA 0.335 45.450 45.100 0.026 0.000 0.904 38 G HN 1.621 nan 8.290 nan 0.000 0.577 39 A N -0.448 122.471 122.820 0.165 0.000 3.074 39 A HA 0.500 4.821 4.320 0.001 0.000 0.251 39 A C 0.995 178.677 177.584 0.164 0.000 1.695 39 A CA 0.771 52.920 52.037 0.188 0.000 1.343 39 A CB -1.208 17.893 19.000 0.169 0.000 1.078 39 A HN 1.540 nan 8.150 nan 0.000 0.644 40 c N 0.742 119.416 118.600 0.124 0.000 2.634 40 c HA -0.015 4.556 4.570 0.001 0.000 0.418 40 c C 1.455 175.684 174.090 0.231 0.000 1.373 40 c CA -0.310 56.074 56.329 0.092 0.000 1.756 40 c CB -0.981 41.562 42.510 0.055 0.000 2.589 40 c HN 0.850 nan 8.230 nan 0.000 0.602 41 W N 1.737 123.063 121.300 0.044 0.000 2.342 41 W HA -0.033 4.626 4.660 -0.001 0.000 0.297 41 W C 1.358 177.900 176.519 0.038 0.000 1.213 41 W CA 0.911 58.278 57.345 0.037 0.000 1.251 41 W CB -1.305 28.177 29.460 0.036 0.000 1.136 41 W HN 0.497 nan 8.180 nan 0.000 0.526 42 T N 1.531 116.246 114.554 0.268 0.000 2.811 42 T HA 0.276 4.627 4.350 0.001 0.000 0.309 42 T C 0.271 175.061 174.700 0.150 0.000 1.005 42 T CA -0.281 61.926 62.100 0.178 0.000 0.955 42 T CB 0.780 69.731 68.868 0.138 0.000 0.970 42 T HN -0.254 nan 8.240 nan 0.000 0.496 43 S N 3.537 119.337 115.700 0.167 0.000 2.558 43 S HA 0.097 4.567 4.470 0.001 0.000 0.288 43 S C 0.790 175.471 174.600 0.135 0.000 1.318 43 S CA -0.341 57.954 58.200 0.159 0.000 1.056 43 S CB 0.297 63.624 63.200 0.212 0.000 0.853 43 S HN 0.443 nan 8.310 nan 0.000 0.505 44 K N 2.230 122.678 120.400 0.079 0.000 2.258 44 K HA 0.247 4.568 4.320 0.001 0.000 0.264 44 K C 0.318 176.916 176.600 -0.004 0.000 1.007 44 K CA -0.149 56.154 56.287 0.026 0.000 0.941 44 K CB 0.394 32.892 32.500 -0.003 0.000 0.966 44 K HN 0.332 nan 8.250 nan 0.000 0.480 45 R N 0.781 121.246 120.500 -0.059 0.000 2.500 45 R HA 0.444 4.785 4.340 0.001 0.000 0.275 45 R C -0.145 176.115 176.300 -0.067 0.000 1.051 45 R CA -0.498 55.526 56.100 -0.127 0.000 1.088 45 R CB 0.118 30.331 30.300 -0.144 0.000 1.063 45 R HN 0.958 nan 8.270 nan 0.000 0.511 46 c N -2.495 116.069 118.600 -0.060 0.000 3.332 46 c HA 0.879 5.450 4.570 0.001 0.000 0.329 46 c C 0.707 174.788 174.090 -0.015 0.000 1.434 46 c CA -0.096 56.219 56.329 -0.023 0.000 1.314 46 c CB 1.002 43.514 42.510 0.002 0.000 1.664 46 c HN 1.066 nan 8.230 nan 0.000 0.457 47 G N 1.497 110.293 108.800 -0.007 0.000 2.562 47 G HA2 -0.075 3.885 3.960 0.001 0.000 0.250 47 G HA3 -0.075 3.885 3.960 0.001 0.000 0.250 47 G C 0.967 175.863 174.900 -0.006 0.000 1.269 47 G CA 1.155 46.254 45.100 -0.002 0.000 0.919 47 G HN 2.520 nan 8.290 nan 0.000 0.574 48 S N -0.978 114.721 115.700 -0.002 0.000 2.383 48 S HA -0.195 4.276 4.470 0.001 0.000 0.229 48 S C 2.034 176.634 174.600 -0.001 0.000 1.030 48 S CA 2.389 60.589 58.200 -0.001 0.000 1.002 48 S CB -0.316 62.885 63.200 0.003 0.000 0.829 48 S HN 0.793 nan 8.310 nan 0.000 0.467 49 Q N 1.249 121.049 119.800 -0.000 0.000 2.488 49 Q HA 0.412 4.752 4.340 0.001 0.000 0.211 49 Q C 1.318 177.305 176.000 -0.022 0.000 0.967 49 Q CA 1.038 56.838 55.803 -0.005 0.000 0.926 49 Q CB -0.194 28.543 28.738 -0.001 0.000 0.992 49 Q HN 0.769 nan 8.270 nan 0.000 0.506 50 A N -0.801 122.004 122.820 -0.024 0.000 2.610 50 A HA 0.578 4.899 4.320 0.001 0.000 0.290 50 A C 0.936 178.508 177.584 -0.020 0.000 1.001 50 A CA 0.035 52.054 52.037 -0.029 0.000 1.004 50 A CB -0.294 18.681 19.000 -0.041 0.000 1.220 50 A HN 0.239 nan 8.150 nan 0.000 0.507 51 G N -1.050 107.742 108.800 -0.014 0.000 2.179 51 G HA2 0.111 4.071 3.960 0.001 0.000 0.257 51 G HA3 0.111 4.071 3.960 0.001 0.000 0.257 51 G C 1.545 176.437 174.900 -0.012 0.000 1.010 51 G CA 0.982 46.075 45.100 -0.012 0.000 0.736 51 G HN 2.253 nan 8.290 nan 0.000 0.513 52 G N -1.011 107.782 108.800 -0.011 0.000 2.176 52 G HA2 -0.259 3.701 3.960 0.001 0.000 0.253 52 G HA3 -0.259 3.701 3.960 0.001 0.000 0.253 52 G C 0.398 175.291 174.900 -0.012 0.000 0.979 52 G CA 1.218 46.312 45.100 -0.010 0.000 0.641 52 G HN 1.387 nan 8.290 nan 0.000 0.530 53 K N 1.171 121.562 120.400 -0.015 0.000 2.485 53 K HA 0.348 4.669 4.320 0.001 0.000 0.277 53 K C 0.312 176.902 176.600 -0.016 0.000 0.990 53 K CA 0.673 56.949 56.287 -0.018 0.000 0.994 53 K CB 0.132 32.618 32.500 -0.023 0.000 0.906 53 K HN 0.131 nan 8.250 nan 0.000 0.488 54 T N 3.158 117.701 114.554 -0.017 0.000 2.922 54 T HA 0.190 4.540 4.350 0.001 0.000 0.285 54 T C -0.277 174.406 174.700 -0.027 0.000 1.005 54 T CA -0.700 61.391 62.100 -0.016 0.000 1.061 54 T CB 0.785 69.646 68.868 -0.013 0.000 1.007 54 T HN 0.616 nan 8.240 nan 0.000 0.502 55 c N 4.206 122.790 118.600 -0.027 0.000 2.593 55 c HA 0.362 4.933 4.570 0.001 0.000 0.409 55 c C -1.606 172.423 174.090 -0.101 0.000 1.304 55 c CA -1.077 55.218 56.329 -0.057 0.000 2.007 55 c CB -0.481 42.009 42.510 -0.034 0.000 2.614 55 c HN 0.680 nan 8.230 nan 0.000 0.585 56 P HA 0.220 nan 4.420 nan 0.000 0.274 56 P C 0.033 177.126 177.300 -0.344 0.000 1.260 56 P CA 0.058 63.040 63.100 -0.197 0.000 0.793 56 P CB 0.252 31.838 31.700 -0.190 0.000 1.048 57 N N -0.697 117.857 118.700 -0.244 0.000 2.708 57 N HA -0.223 4.518 4.740 0.001 0.000 0.251 57 N C -0.407 175.104 175.510 0.002 0.000 1.123 57 N CA 0.838 53.772 53.050 -0.195 0.000 0.739 57 N CB -2.224 36.028 38.487 -0.393 0.000 1.113 57 N HN 0.450 nan 8.380 nan 0.000 0.561 58 N N -1.424 117.283 118.700 0.012 0.000 2.693 58 N HA -0.235 4.506 4.740 0.001 0.000 0.249 58 N C -0.678 174.963 175.510 0.218 0.000 1.119 58 N CA 1.203 54.329 53.050 0.127 0.000 0.717 58 N CB -1.453 37.140 38.487 0.177 0.000 1.071 58 N HN 0.705 nan 8.380 nan 0.000 0.555 59 H N -0.739 118.232 119.070 -0.164 0.000 2.679 59 H HA 0.173 4.729 4.556 0.000 0.000 0.369 59 H C 0.581 175.748 175.328 -0.269 0.000 1.178 59 H CA -0.273 55.421 56.048 -0.590 0.000 1.419 59 H CB 0.833 30.227 29.762 -0.613 0.000 1.458 59 H HN 0.135 nan 8.280 nan 0.000 0.605 60 c N 1.893 120.396 118.600 -0.160 0.000 2.536 60 c HA 0.093 4.664 4.570 0.001 0.000 0.396 60 c C 0.812 174.955 174.090 0.090 0.000 1.279 60 c CA -0.652 55.707 56.329 0.050 0.000 2.148 60 c CB -0.141 42.462 42.510 0.155 0.000 2.584 60 c HN 0.721 nan 8.230 nan 0.000 0.579 61 c N 5.020 123.680 118.600 0.099 0.000 2.246 61 c HA 0.511 5.081 4.570 0.001 0.000 0.329 61 c C 1.024 175.183 174.090 0.113 0.000 1.221 61 c CA -0.299 56.099 56.329 0.114 0.000 1.697 61 c CB -1.411 41.135 42.510 0.060 0.000 2.312 61 c HN 1.077 nan 8.230 nan 0.000 0.509 62 S N 4.467 120.267 115.700 0.167 0.000 2.596 62 S HA 0.073 4.543 4.470 0.001 0.000 0.260 62 S C 1.177 175.733 174.600 -0.074 0.000 1.336 62 S CA 0.149 58.351 58.200 0.002 0.000 0.993 62 S CB 0.577 63.703 63.200 -0.123 0.000 0.923 62 S HN 0.899 nan 8.310 nan 0.000 0.567 63 Q N -0.236 119.410 119.800 -0.258 0.000 2.368 63 Q HA -0.149 4.191 4.340 0.001 0.000 0.210 63 Q C 0.401 176.210 176.000 -0.319 0.000 0.982 63 Q CA 1.565 57.162 55.803 -0.344 0.000 0.884 63 Q CB -0.660 27.768 28.738 -0.517 0.000 0.933 63 Q HN 0.875 nan 8.270 nan 0.000 0.460 64 Y N 0.111 120.437 120.300 0.043 0.000 2.458 64 Y HA 0.384 4.934 4.550 0.000 0.000 0.256 64 Y C 1.314 177.310 175.900 0.160 0.000 1.159 64 Y CA -0.304 57.863 58.100 0.112 0.000 1.261 64 Y CB 0.683 39.223 38.460 0.133 0.000 1.119 64 Y HN 0.245 nan 8.280 nan 0.000 0.524 65 G N 0.708 109.619 108.800 0.185 0.000 2.212 65 G HA2 -0.237 3.724 3.960 0.001 0.000 0.255 65 G HA3 -0.237 3.724 3.960 0.001 0.000 0.255 65 G C -0.305 174.563 174.900 -0.053 0.000 1.062 65 G CA -0.094 45.038 45.100 0.052 0.000 0.815 65 G HN 0.499 nan 8.290 nan 0.000 0.497 66 H N -1.385 117.790 119.070 0.174 0.000 2.569 66 H HA 0.485 5.042 4.556 0.001 0.000 0.357 66 H C -0.051 175.450 175.328 0.288 0.000 1.153 66 H CA -0.327 55.858 56.048 0.228 0.000 1.193 66 H CB 1.815 31.759 29.762 0.303 0.000 1.602 66 H HN 0.250 nan 8.280 nan 0.000 0.523 67 c N 2.161 120.916 118.600 0.258 0.000 2.369 67 c HA 0.707 5.278 4.570 0.001 0.000 0.358 67 c C 1.122 175.069 174.090 -0.238 0.000 1.274 67 c CA -0.046 56.334 56.329 0.085 0.000 1.935 67 c CB 0.174 42.723 42.510 0.064 0.000 2.431 67 c HN 0.999 nan 8.230 nan 0.000 0.545 68 G N 1.434 109.877 108.800 -0.595 0.000 2.428 68 G HA2 0.642 4.602 3.960 0.001 0.000 0.305 68 G HA3 0.642 4.602 3.960 0.001 0.000 0.305 68 G C -1.932 172.369 174.900 -0.998 0.000 1.260 68 G CA -0.271 44.104 45.100 -1.208 0.000 0.853 68 G HN 0.360 nan 8.290 nan 0.000 0.480 69 F N -0.164 119.466 119.950 -0.533 0.000 2.629 69 F HA 0.846 5.375 4.527 0.003 0.000 0.316 69 F C 0.734 176.537 175.800 0.005 0.000 1.081 69 F CA 0.104 57.998 58.000 -0.176 0.000 0.954 69 F CB 2.004 40.886 39.000 -0.197 0.000 1.337 69 F HN 1.708 nan 8.300 nan 0.000 0.474 70 G N 0.354 109.341 108.800 0.311 0.000 2.603 70 G HA2 0.333 4.294 3.960 0.001 0.000 0.686 70 G HA3 0.333 4.294 3.960 0.001 0.000 0.686 70 G C 0.423 175.454 174.900 0.219 0.000 1.286 70 G CA -0.150 45.079 45.100 0.216 0.000 0.871 70 G HN 1.261 nan 8.290 nan 0.000 0.568 71 A N -0.549 122.354 122.820 0.137 0.000 1.948 71 A HA 0.005 4.326 4.320 0.001 0.000 0.220 71 A C 2.063 179.687 177.584 0.066 0.000 1.177 71 A CA 2.617 54.708 52.037 0.089 0.000 0.636 71 A CB -0.526 18.506 19.000 0.053 0.000 0.815 71 A HN 0.973 nan 8.150 nan 0.000 0.449 72 E N -1.567 118.668 120.200 0.059 0.000 2.265 72 E HA -0.147 4.204 4.350 0.001 0.000 0.196 72 E C 1.368 177.791 176.600 -0.294 0.000 0.996 72 E CA 1.488 57.819 56.400 -0.115 0.000 0.832 72 E CB -0.276 29.320 29.700 -0.172 0.000 0.756 72 E HN 0.870 nan 8.360 nan 0.000 0.491 73 Y N -2.343 117.984 120.300 0.046 0.000 2.506 73 Y HA 0.086 4.636 4.550 -0.001 0.000 0.287 73 Y C 1.990 177.914 175.900 0.039 0.000 1.147 73 Y CA 0.255 58.378 58.100 0.038 0.000 1.241 73 Y CB 0.135 38.610 38.460 0.025 0.000 1.279 73 Y HN 0.038 nan 8.280 nan 0.000 0.527 74 c N -0.095 118.637 118.600 0.221 0.000 2.673 74 c HA 0.356 4.927 4.570 0.001 0.000 0.264 74 c C 2.018 176.160 174.090 0.087 0.000 1.304 74 c CA 0.187 56.609 56.329 0.157 0.000 1.727 74 c CB -1.304 41.319 42.510 0.189 0.000 1.932 74 c HN 0.580 nan 8.230 nan 0.000 0.563 75 G N 0.598 109.434 108.800 0.060 0.000 2.803 75 G HA2 0.449 4.410 3.960 0.001 0.000 0.177 75 G HA3 0.449 4.410 3.960 0.001 0.000 0.177 75 G C 0.244 175.144 174.900 -0.000 0.000 1.629 75 G CA 0.407 45.524 45.100 0.027 0.000 1.077 75 G HN 0.565 nan 8.290 nan 0.000 0.556 76 A N -1.485 121.324 122.820 -0.018 0.000 2.546 76 A HA 0.479 4.799 4.320 0.001 0.000 0.243 76 A C 1.554 179.095 177.584 -0.072 0.000 1.063 76 A CA 1.327 53.344 52.037 -0.035 0.000 0.757 76 A CB -0.681 18.299 19.000 -0.034 0.000 0.991 76 A HN 2.467 nan 8.150 nan 0.000 0.503 77 G N 0.637 109.399 108.800 -0.064 0.000 2.179 77 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 77 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 77 G C 0.760 175.611 174.900 -0.081 0.000 0.977 77 G CA 0.381 45.424 45.100 -0.094 0.000 0.641 77 G HN 1.926 nan 8.290 nan 0.000 0.533 78 c N 0.944 119.519 118.600 -0.042 0.000 2.523 78 c HA 0.396 4.967 4.570 0.001 0.000 0.406 78 c C 1.944 176.035 174.090 0.002 0.000 1.449 78 c CA 1.123 57.449 56.329 -0.005 0.000 1.588 78 c CB 0.065 42.595 42.510 0.033 0.000 2.514 78 c HN 0.633 nan 8.230 nan 0.000 0.606 79 Q N 3.096 122.901 119.800 0.009 0.000 2.391 79 Q HA 0.280 4.620 4.340 0.001 0.000 0.211 79 Q C 0.862 176.874 176.000 0.021 0.000 0.908 79 Q CA 0.691 56.499 55.803 0.009 0.000 0.920 79 Q CB 0.634 29.374 28.738 0.004 0.000 1.056 79 Q HN 0.996 nan 8.270 nan 0.000 0.523 80 G N -1.322 107.499 108.800 0.034 0.000 2.495 80 G HA2 0.467 4.428 3.960 0.001 0.000 0.294 80 G HA3 0.467 4.428 3.960 0.001 0.000 0.294 80 G C -0.547 174.385 174.900 0.053 0.000 1.397 80 G CA -0.177 44.945 45.100 0.037 0.000 0.790 80 G HN 0.239 nan 8.290 nan 0.000 0.486 81 G N -0.460 108.371 108.800 0.052 0.000 2.698 81 G HA2 0.020 3.980 3.960 0.001 0.000 0.233 81 G HA3 0.020 3.980 3.960 0.001 0.000 0.233 81 G C -2.144 172.809 174.900 0.089 0.000 1.352 81 G CA 0.071 45.216 45.100 0.075 0.000 0.879 81 G HN 1.090 nan 8.290 nan 0.000 0.567 82 P HA 0.329 nan 4.420 nan 0.000 0.230 82 P C 0.491 177.857 177.300 0.111 0.000 1.791 82 P CA -0.260 62.905 63.100 0.109 0.000 1.020 82 P CB -0.751 31.030 31.700 0.135 0.000 1.977 83 c N 1.984 120.637 118.600 0.088 0.000 2.665 83 c HA 0.080 4.651 4.570 0.001 0.000 0.416 83 c C 2.419 176.550 174.090 0.067 0.000 1.305 83 c CA -0.284 56.093 56.329 0.080 0.000 1.903 83 c CB -0.367 42.180 42.510 0.063 0.000 2.704 83 c HN 0.499 nan 8.230 nan 0.000 0.629 84 R N 1.495 122.032 120.500 0.062 0.000 2.148 84 R HA -0.023 4.318 4.340 0.001 0.000 0.227 84 R C 0.959 177.284 176.300 0.043 0.000 1.103 84 R CA 1.030 57.158 56.100 0.047 0.000 0.983 84 R CB -0.197 30.128 30.300 0.042 0.000 0.874 84 R HN 0.824 nan 8.270 nan 0.000 0.451 85 A N 1.766 124.615 122.820 0.048 0.000 2.388 85 A HA 0.106 4.427 4.320 0.001 0.000 0.257 85 A C -0.535 177.097 177.584 0.081 0.000 1.095 85 A CA -0.636 51.434 52.037 0.056 0.000 0.791 85 A CB 0.367 19.398 19.000 0.052 0.000 1.029 85 A HN 0.031 nan 8.150 nan 0.000 0.489 86 D N 0.747 121.208 120.400 0.101 0.000 2.443 86 D HA 0.236 4.876 4.640 0.001 0.000 0.239 86 D C -0.226 176.214 176.300 0.234 0.000 1.136 86 D CA 1.018 55.125 54.000 0.178 0.000 0.879 86 D CB 0.549 41.457 40.800 0.179 0.000 1.195 86 D HN 0.366 nan 8.370 nan 0.000 0.443 87 I N 2.479 123.210 120.570 0.268 0.000 2.362 87 I HA 0.164 4.334 4.170 0.001 0.000 0.289 87 I C 0.687 176.907 176.117 0.172 0.000 0.994 87 I CA -0.683 60.725 61.300 0.180 0.000 1.158 87 I CB 1.141 39.211 38.000 0.117 0.000 1.315 87 I HN -0.087 nan 8.210 nan 0.000 0.451 88 K N 5.493 125.920 120.400 0.046 0.000 2.144 88 K HA 0.686 5.006 4.320 0.001 0.000 0.270 88 K C -0.566 175.999 176.600 -0.058 0.000 1.005 88 K CA -0.466 55.753 56.287 -0.114 0.000 0.932 88 K CB 1.544 33.951 32.500 -0.155 0.000 1.021 88 K HN 0.822 nan 8.250 nan 0.000 0.462 89 c N -1.393 117.155 118.600 -0.086 0.000 3.314 89 c HA 0.888 5.458 4.570 0.001 0.000 0.344 89 c C 0.405 174.470 174.090 -0.042 0.000 1.461 89 c CA -0.076 56.233 56.329 -0.033 0.000 1.249 89 c CB 0.419 42.939 42.510 0.015 0.000 1.632 89 c HN 1.056 nan 8.230 nan 0.000 0.452 90 G N 0.990 109.777 108.800 -0.022 0.000 2.615 90 G HA2 0.090 4.050 3.960 0.001 0.000 0.218 90 G HA3 0.090 4.050 3.960 0.001 0.000 0.218 90 G C 0.706 175.592 174.900 -0.025 0.000 1.339 90 G CA 0.581 45.669 45.100 -0.020 0.000 0.884 90 G HN 2.548 nan 8.290 nan 0.000 0.559 91 S N -0.942 114.745 115.700 -0.022 0.000 2.447 91 S HA -0.075 4.396 4.470 0.001 0.000 0.233 91 S C 1.997 176.587 174.600 -0.017 0.000 1.006 91 S CA 2.042 60.231 58.200 -0.018 0.000 0.957 91 S CB -0.067 63.123 63.200 -0.015 0.000 0.773 91 S HN 0.742 nan 8.310 nan 0.000 0.507 92 Q N 1.490 121.276 119.800 -0.023 0.000 2.291 92 Q HA 0.332 4.672 4.340 0.001 0.000 0.205 92 Q C 1.292 177.271 176.000 -0.035 0.000 0.970 92 Q CA 1.257 57.045 55.803 -0.025 0.000 0.876 92 Q CB -0.263 28.453 28.738 -0.037 0.000 0.935 92 Q HN 0.742 nan 8.270 nan 0.000 0.455 93 A N -0.484 122.312 122.820 -0.040 0.000 2.956 93 A HA 0.585 4.906 4.320 0.001 0.000 0.294 93 A C 0.763 178.332 177.584 -0.025 0.000 0.993 93 A CA -0.019 51.996 52.037 -0.036 0.000 1.032 93 A CB -0.525 18.445 19.000 -0.049 0.000 1.129 93 A HN 0.262 nan 8.150 nan 0.000 0.505 94 G N -0.630 108.158 108.800 -0.020 0.000 2.225 94 G HA2 0.106 4.066 3.960 0.001 0.000 0.267 94 G HA3 0.106 4.066 3.960 0.001 0.000 0.267 94 G C 1.496 176.385 174.900 -0.017 0.000 1.024 94 G CA 0.940 46.031 45.100 -0.016 0.000 0.784 94 G HN 2.327 nan 8.290 nan 0.000 0.507 95 G N -1.051 107.737 108.800 -0.019 0.000 2.143 95 G HA2 -0.279 3.682 3.960 0.001 0.000 0.249 95 G HA3 -0.279 3.682 3.960 0.001 0.000 0.249 95 G C 0.374 175.261 174.900 -0.022 0.000 0.981 95 G CA 1.227 46.315 45.100 -0.020 0.000 0.665 95 G HN 1.393 nan 8.290 nan 0.000 0.528 96 K N 0.334 120.721 120.400 -0.021 0.000 2.484 96 K HA 0.388 4.709 4.320 0.001 0.000 0.280 96 K C 0.852 177.442 176.600 -0.017 0.000 1.013 96 K CA -0.273 56.002 56.287 -0.020 0.000 1.029 96 K CB 0.091 32.580 32.500 -0.018 0.000 0.902 96 K HN 0.304 nan 8.250 nan 0.000 0.481 97 L N 3.734 124.944 121.223 -0.021 0.000 2.421 97 L HA 0.225 4.566 4.340 0.001 0.000 0.263 97 L C -0.020 176.847 176.870 -0.005 0.000 1.122 97 L CA -1.097 53.730 54.840 -0.021 0.000 0.804 97 L CB 1.286 43.318 42.059 -0.045 0.000 1.150 97 L HN 0.737 nan 8.230 nan 0.000 0.457 98 c N 2.275 120.880 118.600 0.009 0.000 2.536 98 c HA 0.347 4.918 4.570 0.001 0.000 0.396 98 c C -1.632 172.464 174.090 0.010 0.000 1.279 98 c CA -1.052 55.289 56.329 0.021 0.000 2.148 98 c CB 0.071 42.606 42.510 0.042 0.000 2.584 98 c HN 0.514 nan 8.230 nan 0.000 0.579 99 P HA 0.188 nan 4.420 nan 0.000 0.274 99 P C -0.377 176.931 177.300 0.013 0.000 1.246 99 P CA 0.063 63.167 63.100 0.007 0.000 0.795 99 P CB 0.226 31.932 31.700 0.010 0.000 1.006 100 N N 0.472 119.179 118.700 0.012 0.000 2.708 100 N HA -0.225 4.516 4.740 0.001 0.000 0.249 100 N C -0.119 175.412 175.510 0.035 0.000 1.097 100 N CA 0.921 53.983 53.050 0.019 0.000 0.710 100 N CB -1.883 36.613 38.487 0.016 0.000 1.032 100 N HN 0.482 nan 8.380 nan 0.000 0.551 101 N N -2.397 116.334 118.700 0.050 0.000 2.778 101 N HA -0.201 4.540 4.740 0.001 0.000 0.249 101 N C -0.414 175.143 175.510 0.078 0.000 1.069 101 N CA 1.107 54.216 53.050 0.098 0.000 0.831 101 N CB -1.087 37.479 38.487 0.132 0.000 1.142 101 N HN 0.516 nan 8.380 nan 0.000 0.573 102 L N 0.643 121.893 121.223 0.044 0.000 2.499 102 L HA 0.004 4.345 4.340 0.001 0.000 0.281 102 L C 1.132 178.039 176.870 0.062 0.000 1.234 102 L CA 0.201 55.057 54.840 0.027 0.000 0.839 102 L CB 0.215 42.272 42.059 -0.004 0.000 1.104 102 L HN 0.137 nan 8.230 nan 0.000 0.500 103 c N 1.531 120.177 118.600 0.075 0.000 2.536 103 c HA 0.181 4.752 4.570 0.001 0.000 0.396 103 c C 0.659 174.860 174.090 0.184 0.000 1.279 103 c CA -0.954 55.454 56.329 0.133 0.000 2.148 103 c CB 0.411 43.021 42.510 0.166 0.000 2.584 103 c HN 0.812 nan 8.230 nan 0.000 0.579 104 c N 5.035 123.726 118.600 0.152 0.000 2.265 104 c HA 0.552 5.123 4.570 0.001 0.000 0.332 104 c C 0.981 175.158 174.090 0.146 0.000 1.248 104 c CA -0.252 56.173 56.329 0.160 0.000 1.727 104 c CB -1.240 41.319 42.510 0.082 0.000 2.348 104 c HN 1.078 nan 8.230 nan 0.000 0.519 105 S N 4.575 120.397 115.700 0.203 0.000 2.608 105 S HA 0.132 4.603 4.470 0.001 0.000 0.261 105 S C 1.193 175.747 174.600 -0.076 0.000 1.314 105 S CA 0.050 58.274 58.200 0.040 0.000 0.992 105 S CB 0.653 63.811 63.200 -0.071 0.000 0.935 105 S HN 0.903 nan 8.310 nan 0.000 0.564 106 Q N -0.229 119.397 119.800 -0.289 0.000 2.297 106 Q HA -0.146 4.195 4.340 0.001 0.000 0.208 106 Q C 1.093 176.855 176.000 -0.396 0.000 0.981 106 Q CA 1.603 57.135 55.803 -0.451 0.000 0.876 106 Q CB -0.578 27.710 28.738 -0.750 0.000 0.921 106 Q HN 0.907 nan 8.270 nan 0.000 0.446 107 W N 0.475 121.788 121.300 0.022 0.000 3.197 107 W HA 0.345 5.005 4.660 0.000 0.000 0.274 107 W C 0.857 177.379 176.519 0.005 0.000 1.297 107 W CA -0.053 57.334 57.345 0.069 0.000 1.662 107 W CB 0.572 30.130 29.460 0.163 0.000 1.106 107 W HN 0.339 nan 8.180 nan 0.000 0.663 108 G N 0.091 108.969 108.800 0.130 0.000 2.203 108 G HA2 -0.290 3.670 3.960 0.001 0.000 0.231 108 G HA3 -0.290 3.670 3.960 0.001 0.000 0.231 108 G C -0.814 173.936 174.900 -0.250 0.000 1.058 108 G CA -0.558 44.501 45.100 -0.068 0.000 0.781 108 G HN 0.253 nan 8.290 nan 0.000 0.496 109 Y N -1.024 119.406 120.300 0.216 0.000 2.446 109 Y HA 0.603 5.153 4.550 0.001 0.000 0.345 109 Y C 1.026 177.162 175.900 0.393 0.000 0.984 109 Y CA -1.083 57.187 58.100 0.283 0.000 1.058 109 Y CB 1.505 40.167 38.460 0.337 0.000 1.220 109 Y HN 0.274 nan 8.280 nan 0.000 0.455 110 c N 2.195 121.041 118.600 0.409 0.000 2.452 110 c HA 0.875 5.445 4.570 0.001 0.000 0.379 110 c C 0.873 174.928 174.090 -0.058 0.000 1.275 110 c CA 0.007 56.463 56.329 0.212 0.000 2.056 110 c CB -0.324 42.247 42.510 0.102 0.000 2.506 110 c HN 1.034 nan 8.230 nan 0.000 0.560 111 G N 2.009 110.604 108.800 -0.341 0.000 2.340 111 G HA2 0.549 4.509 3.960 0.001 0.000 0.299 111 G HA3 0.549 4.509 3.960 0.001 0.000 0.299 111 G C -2.077 172.510 174.900 -0.523 0.000 1.291 111 G CA -0.566 43.954 45.100 -0.967 0.000 0.841 111 G HN 0.623 nan 8.290 nan 0.000 0.500 112 L N -0.261 120.676 121.223 -0.477 0.000 2.393 112 L HA 0.817 5.158 4.340 0.001 0.000 0.260 112 L C 0.458 177.329 176.870 0.002 0.000 1.002 112 L CA -0.047 54.721 54.840 -0.120 0.000 0.818 112 L CB 2.323 44.339 42.059 -0.072 0.000 1.369 112 L HN 1.930 nan 8.230 nan 0.000 0.412 113 G N 0.196 109.061 108.800 0.108 0.000 2.515 113 G HA2 -0.123 3.837 3.960 0.001 0.000 0.686 113 G HA3 -0.123 3.837 3.960 0.001 0.000 0.686 113 G C 0.406 175.428 174.900 0.204 0.000 1.274 113 G CA -0.134 45.057 45.100 0.152 0.000 0.874 113 G HN 0.841 nan 8.290 nan 0.000 0.631 114 S N -0.409 115.373 115.700 0.136 0.000 2.387 114 S HA -0.177 4.294 4.470 0.001 0.000 0.230 114 S C 1.733 176.388 174.600 0.091 0.000 1.035 114 S CA 2.349 60.607 58.200 0.096 0.000 1.014 114 S CB -0.285 62.952 63.200 0.061 0.000 0.836 114 S HN 0.786 nan 8.310 nan 0.000 0.466 115 E N 0.680 120.945 120.200 0.109 0.000 2.204 115 E HA 0.043 4.393 4.350 0.001 0.000 0.195 115 E C 1.338 177.845 176.600 -0.156 0.000 0.990 115 E CA 1.259 57.643 56.400 -0.026 0.000 0.821 115 E CB -0.335 29.316 29.700 -0.081 0.000 0.750 115 E HN 0.737 nan 8.360 nan 0.000 0.477 116 F N -1.463 118.522 119.950 0.058 0.000 2.343 116 F HA 0.069 4.597 4.527 0.001 0.000 0.286 116 F C 1.884 177.703 175.800 0.031 0.000 1.057 116 F CA 0.228 58.264 58.000 0.060 0.000 1.365 116 F CB -0.158 38.886 39.000 0.074 0.000 1.114 116 F HN 0.013 nan 8.300 nan 0.000 0.545 117 c N -0.010 118.720 118.600 0.218 0.000 2.563 117 c HA 0.362 4.932 4.570 0.001 0.000 0.268 117 c C 2.014 176.141 174.090 0.062 0.000 1.365 117 c CA 0.043 56.445 56.329 0.121 0.000 1.754 117 c CB -1.610 40.960 42.510 0.101 0.000 1.932 117 c HN 0.449 nan 8.230 nan 0.000 0.536 118 G N 0.398 109.227 108.800 0.047 0.000 2.624 118 G HA2 0.437 4.397 3.960 0.001 0.000 0.217 118 G HA3 0.437 4.397 3.960 0.001 0.000 0.217 118 G C 0.138 175.027 174.900 -0.019 0.000 1.506 118 G CA 0.469 45.577 45.100 0.013 0.000 1.072 118 G HN 0.489 nan 8.290 nan 0.000 0.568 119 E N -1.088 119.091 120.200 -0.036 0.000 2.694 119 E HA 0.395 4.745 4.350 0.001 0.000 0.250 119 E C 1.305 177.838 176.600 -0.110 0.000 0.963 119 E CA 0.912 57.275 56.400 -0.061 0.000 0.949 119 E CB -0.816 nan 29.700 nan 0.000 0.911 119 E HN 2.359 nan 8.360 nan 0.000 0.500 120 G N 0.873 109.609 108.800 -0.106 0.000 2.194 120 G HA2 -0.270 3.690 3.960 0.001 0.000 0.236 120 G HA3 -0.270 3.690 3.960 0.001 0.000 0.236 120 G C 1.009 175.838 174.900 -0.118 0.000 0.987 120 G CA 0.351 45.359 45.100 -0.153 0.000 0.635 120 G HN 1.725 nan 8.290 nan 0.000 0.520 121 c N 1.506 120.068 118.600 -0.064 0.000 2.437 121 c HA 0.375 4.945 4.570 0.001 0.000 0.399 121 c C 2.002 176.089 174.090 -0.005 0.000 1.478 121 c CA 1.311 57.633 56.329 -0.011 0.000 1.538 121 c CB -0.042 42.484 42.510 0.026 0.000 2.506 121 c HN 0.638 nan 8.230 nan 0.000 0.603 122 Q N 2.631 122.435 119.800 0.007 0.000 2.373 122 Q HA 0.145 4.485 4.340 0.001 0.000 0.210 122 Q C 0.301 176.315 176.000 0.023 0.000 0.913 122 Q CA 0.721 56.526 55.803 0.004 0.000 0.911 122 Q CB 0.226 28.960 28.738 -0.007 0.000 1.040 122 Q HN 0.980 nan 8.270 nan 0.000 0.521 123 N N -2.019 116.709 118.700 0.047 0.000 3.261 123 N HA 0.449 5.189 4.740 0.001 0.000 0.248 123 N C -0.137 175.435 175.510 0.103 0.000 1.498 123 N CA -0.035 53.051 53.050 0.061 0.000 0.884 123 N CB 0.524 39.020 38.487 0.015 0.000 1.428 123 N HN 0.060 nan 8.380 nan 0.000 0.517 124 G N -0.514 108.374 108.800 0.146 0.000 2.593 124 G HA2 0.232 4.192 3.960 0.001 0.000 0.237 124 G HA3 0.232 4.192 3.960 0.001 0.000 0.237 124 G C 0.163 175.215 174.900 0.253 0.000 1.312 124 G CA 0.419 45.648 45.100 0.215 0.000 0.896 124 G HN 1.722 nan 8.290 nan 0.000 0.574 125 A N -0.499 122.407 122.820 0.142 0.000 2.900 125 A HA 0.448 4.769 4.320 0.001 0.000 0.246 125 A C 1.248 178.845 177.584 0.022 0.000 1.725 125 A CA 0.969 53.021 52.037 0.025 0.000 1.400 125 A CB -1.432 17.568 19.000 0.001 0.000 0.973 125 A HN 1.556 nan 8.150 nan 0.000 0.635 126 c N 0.543 119.171 118.600 0.046 0.000 2.634 126 c HA 0.190 4.760 4.570 0.001 0.000 0.417 126 c C 2.152 176.247 174.090 0.008 0.000 1.334 126 c CA 0.583 56.935 56.329 0.038 0.000 1.829 126 c CB 0.110 42.648 42.510 0.046 0.000 2.665 126 c HN 0.858 nan 8.230 nan 0.000 0.614 127 S N 0.168 115.877 115.700 0.015 0.000 2.535 127 S HA -0.077 4.394 4.470 0.001 0.000 0.214 127 S C 1.428 176.032 174.600 0.007 0.000 0.980 127 S CA 0.669 58.873 58.200 0.007 0.000 0.907 127 S CB -0.566 62.642 63.200 0.015 0.000 0.790 127 S HN 0.930 nan 8.310 nan 0.000 0.510 128 T N -0.848 113.711 114.554 0.009 0.000 2.929 128 T HA -0.052 4.299 4.350 0.001 0.000 0.271 128 T C 0.680 175.386 174.700 0.011 0.000 1.085 128 T CA 0.942 63.046 62.100 0.007 0.000 1.125 128 T CB -1.028 67.842 68.868 0.003 0.000 0.874 128 T HN 0.407 nan 8.240 nan 0.000 0.494 129 D N 1.312 121.720 120.400 0.013 0.000 2.697 129 D HA -0.145 4.495 4.640 0.001 0.000 0.235 129 D C -0.634 175.684 176.300 0.031 0.000 1.167 129 D CA 0.469 54.482 54.000 0.021 0.000 0.656 129 D CB -1.456 39.358 40.800 0.024 0.000 1.025 129 D HN 0.633 nan 8.370 nan 0.000 0.419 130 K N 1.249 121.667 120.400 0.031 0.000 2.382 130 K HA 0.289 4.610 4.320 0.001 0.000 0.275 130 K C -1.900 174.728 176.600 0.047 0.000 1.009 130 K CA -1.167 55.140 56.287 0.033 0.000 0.970 130 K CB 0.362 32.878 32.500 0.027 0.000 0.934 130 K HN 0.208 nan 8.250 nan 0.000 0.479 131 P HA 0.039 nan 4.420 nan 0.000 0.272 131 P C -0.358 176.976 177.300 0.058 0.000 1.223 131 P CA -0.538 62.598 63.100 0.060 0.000 0.784 131 P CB 0.493 32.225 31.700 0.053 0.000 0.923 132 c N -0.952 117.689 118.600 0.069 0.000 3.108 132 c HA 0.986 5.557 4.570 0.001 0.000 0.321 132 c C 0.618 174.740 174.090 0.055 0.000 1.357 132 c CA 0.309 56.674 56.329 0.060 0.000 1.562 132 c CB 0.854 43.407 42.510 0.072 0.000 2.003 132 c HN 0.985 nan 8.230 nan 0.000 0.460 133 G N 0.882 109.707 108.800 0.041 0.000 2.660 133 G HA2 -0.162 3.799 3.960 0.001 0.000 0.215 133 G HA3 -0.162 3.799 3.960 0.001 0.000 0.215 133 G C 0.367 175.282 174.900 0.025 0.000 1.345 133 G CA 0.388 45.506 45.100 0.030 0.000 0.877 133 G HN 1.252 nan 8.290 nan 0.000 0.549 134 K N -0.555 119.856 120.400 0.017 0.000 2.113 134 K HA -0.127 4.193 4.320 0.001 0.000 0.208 134 K C 1.454 178.067 176.600 0.021 0.000 1.047 134 K CA 2.113 58.408 56.287 0.014 0.000 0.928 134 K CB -0.148 32.356 32.500 0.007 0.000 0.716 134 K HN 0.450 nan 8.250 nan 0.000 0.446 135 D N -0.907 119.511 120.400 0.030 0.000 2.319 135 D HA 0.031 4.671 4.640 0.001 0.000 0.230 135 D C -0.201 176.119 176.300 0.033 0.000 1.094 135 D CA 0.344 54.365 54.000 0.034 0.000 0.856 135 D CB 0.791 41.620 40.800 0.047 0.000 0.915 135 D HN 0.253 nan 8.370 nan 0.000 0.517 136 A N -0.484 122.355 122.820 0.030 0.000 2.674 136 A HA 0.510 4.831 4.320 0.001 0.000 0.286 136 A C 1.341 178.938 177.584 0.022 0.000 0.980 136 A CA 0.167 52.220 52.037 0.028 0.000 1.028 136 A CB 0.227 19.248 19.000 0.035 0.000 1.199 136 A HN 0.082 nan 8.150 nan 0.000 0.499 137 G N -0.907 107.904 108.800 0.018 0.000 2.189 137 G HA2 0.073 4.034 3.960 0.001 0.000 0.267 137 G HA3 0.073 4.034 3.960 0.001 0.000 0.267 137 G C 1.605 176.513 174.900 0.013 0.000 0.975 137 G CA 1.018 46.126 45.100 0.013 0.000 0.644 137 G HN 2.323 nan 8.290 nan 0.000 0.537 138 G N -0.989 107.820 108.800 0.016 0.000 2.132 138 G HA2 -0.220 3.740 3.960 0.001 0.000 0.228 138 G HA3 -0.220 3.740 3.960 0.001 0.000 0.228 138 G C 0.273 175.182 174.900 0.016 0.000 1.000 138 G CA 1.117 46.225 45.100 0.014 0.000 0.693 138 G HN 1.337 nan 8.290 nan 0.000 0.515 139 R N 0.369 120.881 120.500 0.020 0.000 2.502 139 R HA 0.359 4.699 4.340 0.001 0.000 0.292 139 R C 1.119 177.436 176.300 0.027 0.000 0.998 139 R CA 0.467 56.580 56.100 0.021 0.000 1.056 139 R CB 0.336 30.651 30.300 0.024 0.000 0.939 139 R HN 0.728 nan 8.270 nan 0.000 0.411 140 V N 2.787 122.715 119.914 0.022 0.000 2.785 140 V HA 0.323 4.444 4.120 0.001 0.000 0.300 140 V C 0.382 176.497 176.094 0.035 0.000 1.062 140 V CA -1.167 61.149 62.300 0.026 0.000 1.029 140 V CB 1.091 32.922 31.823 0.013 0.000 1.024 140 V HN 0.788 nan 8.190 nan 0.000 0.477 141 c N 3.739 122.372 118.600 0.055 0.000 2.657 141 c HA 0.511 5.081 4.570 0.001 0.000 0.404 141 c C 1.539 175.649 174.090 0.033 0.000 1.291 141 c CA 0.358 56.736 56.329 0.083 0.000 2.218 141 c CB 0.161 42.766 42.510 0.157 0.000 2.687 141 c HN 1.214 nan 8.230 nan 0.000 0.634 142 T N -0.315 114.258 114.554 0.033 0.000 2.726 142 T HA 0.196 4.546 4.350 0.001 0.000 0.294 142 T C 0.480 175.005 174.700 -0.293 0.000 1.013 142 T CA 0.025 62.084 62.100 -0.068 0.000 0.996 142 T CB -0.044 68.807 68.868 -0.029 0.000 1.016 142 T HN 0.806 nan 8.240 nan 0.000 0.529 143 N N 0.188 118.666 118.700 -0.370 0.000 2.681 143 N HA -0.265 4.475 4.740 0.001 0.000 0.250 143 N C 0.451 175.639 175.510 -0.536 0.000 1.133 143 N CA 1.088 53.782 53.050 -0.593 0.000 0.732 143 N CB -1.937 35.864 38.487 -1.143 0.000 1.107 143 N HN 0.960 nan 8.380 nan 0.000 0.559 144 N N -2.453 116.075 118.700 -0.287 0.000 2.708 144 N HA -0.253 4.488 4.740 0.001 0.000 0.251 144 N C -1.000 174.468 175.510 -0.070 0.000 1.123 144 N CA 0.954 53.918 53.050 -0.142 0.000 0.739 144 N CB -1.045 37.379 38.487 -0.106 0.000 1.113 144 N HN 0.491 nan 8.380 nan 0.000 0.561 145 Y N 0.055 120.339 120.300 -0.026 0.000 2.683 145 Y HA 0.043 4.594 4.550 0.001 0.000 0.340 145 Y C 1.447 177.336 175.900 -0.019 0.000 1.245 145 Y CA -0.644 57.431 58.100 -0.043 0.000 1.485 145 Y CB 0.234 38.653 38.460 -0.068 0.000 1.328 145 Y HN 0.113 nan 8.280 nan 0.000 0.603 146 c N 2.275 120.976 118.600 0.169 0.000 2.536 146 c HA 0.269 4.839 4.570 0.001 0.000 0.396 146 c C 0.672 174.856 174.090 0.156 0.000 1.279 146 c CA -1.337 55.072 56.329 0.133 0.000 2.148 146 c CB -0.168 42.426 42.510 0.140 0.000 2.584 146 c HN 0.915 nan 8.230 nan 0.000 0.579 147 c N 5.101 123.777 118.600 0.126 0.000 2.265 147 c HA 0.544 5.114 4.570 0.001 0.000 0.332 147 c C 1.035 175.190 174.090 0.108 0.000 1.248 147 c CA -0.213 56.193 56.329 0.128 0.000 1.727 147 c CB -1.287 41.272 42.510 0.081 0.000 2.348 147 c HN 1.092 nan 8.230 nan 0.000 0.519 148 S N 5.068 120.859 115.700 0.152 0.000 2.617 148 S HA 0.178 4.648 4.470 0.001 0.000 0.259 148 S C 1.208 175.741 174.600 -0.111 0.000 1.301 148 S CA -0.182 58.020 58.200 0.003 0.000 0.984 148 S CB 0.577 63.739 63.200 -0.064 0.000 0.954 148 S HN 0.902 nan 8.310 nan 0.000 0.572 149 K N -0.494 119.704 120.400 -0.337 0.000 2.442 149 K HA -0.067 4.254 4.320 0.001 0.000 0.198 149 K C 0.832 177.172 176.600 -0.433 0.000 1.042 149 K CA 0.987 56.988 56.287 -0.476 0.000 0.958 149 K CB -0.342 31.707 32.500 -0.752 0.000 0.766 149 K HN 0.822 nan 8.250 nan 0.000 0.474 150 W N 0.903 122.186 121.300 -0.030 0.000 3.211 150 W HA 0.240 4.901 4.660 0.001 0.000 0.292 150 W C 0.583 177.103 176.519 0.002 0.000 1.268 150 W CA -0.134 57.196 57.345 -0.025 0.000 1.702 150 W CB 0.660 30.089 29.460 -0.051 0.000 1.092 150 W HN 0.311 nan 8.180 nan 0.000 0.643 151 G N 1.363 110.270 108.800 0.178 0.000 2.204 151 G HA2 -0.210 3.751 3.960 0.001 0.000 0.244 151 G HA3 -0.210 3.751 3.960 0.001 0.000 0.244 151 G C -0.305 174.686 174.900 0.151 0.000 1.062 151 G CA 0.068 45.248 45.100 0.135 0.000 0.798 151 G HN 0.065 nan 8.290 nan 0.000 0.496 152 S N -1.341 114.477 115.700 0.197 0.000 2.542 152 S HA 0.686 5.157 4.470 0.001 0.000 0.293 152 S C 0.311 175.074 174.600 0.272 0.000 1.089 152 S CA -0.485 57.848 58.200 0.222 0.000 0.961 152 S CB 2.051 65.413 63.200 0.271 0.000 1.062 152 S HN 0.598 nan 8.310 nan 0.000 0.483 153 c N 2.092 120.785 118.600 0.155 0.000 2.463 153 c HA 0.942 5.513 4.570 0.001 0.000 0.380 153 c C 1.126 175.052 174.090 -0.273 0.000 1.264 153 c CA 0.042 56.398 56.329 0.045 0.000 2.161 153 c CB -0.030 42.507 42.510 0.044 0.000 2.515 153 c HN 1.112 nan 8.230 nan 0.000 0.565 154 G N 1.705 110.189 108.800 -0.527 0.000 2.325 154 G HA2 0.484 4.445 3.960 0.001 0.000 0.295 154 G HA3 0.484 4.445 3.960 0.001 0.000 0.295 154 G C -1.908 172.561 174.900 -0.718 0.000 1.274 154 G CA -0.554 43.889 45.100 -1.095 0.000 0.857 154 G HN 0.613 nan 8.290 nan 0.000 0.499 155 I N 0.401 120.584 120.570 -0.645 0.000 2.619 155 I HA 0.731 4.902 4.170 0.001 0.000 0.292 155 I C 0.372 176.489 176.117 -0.000 0.000 1.100 155 I CA -0.050 61.148 61.300 -0.169 0.000 1.043 155 I CB 2.169 40.128 38.000 -0.070 0.000 1.239 155 I HN 1.539 nan 8.210 nan 0.000 0.420 156 G N 5.249 114.142 108.800 0.156 0.000 2.347 156 G HA2 0.066 4.026 3.960 0.001 0.000 0.321 156 G HA3 0.066 4.026 3.960 0.001 0.000 0.321 156 G C -2.984 172.030 174.900 0.191 0.000 1.412 156 G CA -0.772 44.447 45.100 0.199 0.000 0.990 156 G HN 0.334 nan 8.290 nan 0.000 0.637 157 P HA 0.005 nan 4.420 nan 0.000 0.218 157 P C 1.952 179.268 177.300 0.027 0.000 1.148 157 P CA 1.997 65.132 63.100 0.058 0.000 0.822 157 P CB 0.092 31.814 31.700 0.036 0.000 0.784 158 G N -2.716 106.083 108.800 -0.003 0.000 2.598 158 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 158 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 158 G C 0.851 175.589 174.900 -0.270 0.000 1.131 158 G CA 0.442 45.453 45.100 -0.148 0.000 0.785 158 G HN 0.267 nan 8.290 nan 0.000 0.539 159 Y N -1.047 119.260 120.300 0.011 0.000 2.422 159 Y HA 0.160 4.710 4.550 0.001 0.000 0.291 159 Y C 2.579 178.474 175.900 -0.008 0.000 1.144 159 Y CA 0.224 58.327 58.100 0.004 0.000 1.208 159 Y CB 0.057 38.525 38.460 0.014 0.000 1.195 159 Y HN 0.155 nan 8.280 nan 0.000 0.535 160 c N -0.164 118.538 118.600 0.169 0.000 2.780 160 c HA 0.403 4.973 4.570 0.001 0.000 0.267 160 c C 1.992 176.106 174.090 0.040 0.000 1.266 160 c CA 0.183 56.568 56.329 0.094 0.000 1.709 160 c CB -1.207 41.357 42.510 0.091 0.000 1.975 160 c HN 0.591 nan 8.230 nan 0.000 0.582 161 G N 0.621 109.433 108.800 0.021 0.000 3.022 161 G HA2 0.472 4.433 3.960 0.001 0.000 0.157 161 G HA3 0.472 4.433 3.960 0.001 0.000 0.157 161 G C 0.250 175.128 174.900 -0.036 0.000 1.691 161 G CA 0.453 45.549 45.100 -0.007 0.000 1.079 161 G HN 0.544 nan 8.290 nan 0.000 0.549 162 A N -1.411 121.377 122.820 -0.054 0.000 2.540 162 A HA 0.476 4.796 4.320 0.001 0.000 0.239 162 A C 1.564 179.072 177.584 -0.128 0.000 1.061 162 A CA 1.323 53.313 52.037 -0.078 0.000 0.758 162 A CB -0.639 18.315 19.000 -0.076 0.000 0.991 162 A HN 2.450 nan 8.150 nan 0.000 0.502 163 G N 0.502 109.225 108.800 -0.129 0.000 2.184 163 G HA2 -0.263 3.697 3.960 0.001 0.000 0.264 163 G HA3 -0.263 3.697 3.960 0.001 0.000 0.264 163 G C 0.692 175.506 174.900 -0.143 0.000 0.975 163 G CA 0.376 45.370 45.100 -0.176 0.000 0.642 163 G HN 1.791 nan 8.290 nan 0.000 0.536 164 c N 1.052 119.600 118.600 -0.086 0.000 2.590 164 c HA 0.424 4.995 4.570 0.001 0.000 0.411 164 c C 1.995 176.066 174.090 -0.031 0.000 1.420 164 c CA 0.952 57.259 56.329 -0.038 0.000 1.643 164 c CB -0.004 42.504 42.510 -0.003 0.000 2.528 164 c HN 0.639 nan 8.230 nan 0.000 0.606 165 Q N 2.692 122.482 119.800 -0.017 0.000 2.297 165 Q HA 0.140 4.481 4.340 0.001 0.000 0.203 165 Q C 0.693 176.694 176.000 0.003 0.000 0.931 165 Q CA 0.868 56.664 55.803 -0.013 0.000 0.885 165 Q CB 0.252 28.985 28.738 -0.010 0.000 0.991 165 Q HN 0.926 nan 8.270 nan 0.000 0.498 166 S N -2.019 113.692 115.700 0.018 0.000 2.595 166 S HA 0.703 5.173 4.470 0.001 0.000 0.270 166 S C -0.122 174.498 174.600 0.034 0.000 1.145 166 S CA -0.359 57.853 58.200 0.020 0.000 0.825 166 S CB 1.751 64.963 63.200 0.020 0.000 1.107 166 S HN 0.454 nan 8.310 nan 0.000 0.461 167 G N 0.515 109.330 108.800 0.024 0.000 2.418 167 G HA2 0.289 4.249 3.960 0.001 0.000 0.206 167 G HA3 0.289 4.249 3.960 0.001 0.000 0.206 167 G C 0.417 175.330 174.900 0.022 0.000 1.202 167 G CA 0.003 45.119 45.100 0.027 0.000 1.061 167 G HN 2.035 nan 8.290 nan 0.000 0.563 168 G N -0.031 108.788 108.800 0.032 0.000 3.397 168 G HA2 0.387 4.347 3.960 0.001 0.000 0.248 168 G HA3 0.387 4.347 3.960 0.001 0.000 0.248 168 G C 0.856 175.776 174.900 0.033 0.000 1.284 168 G CA 0.862 45.978 45.100 0.027 0.000 1.570 168 G HN 1.132 nan 8.290 nan 0.000 0.587 169 c N 1.045 119.663 118.600 0.029 0.000 2.641 169 c HA 0.029 4.599 4.570 0.001 0.000 0.412 169 c C 0.665 174.765 174.090 0.017 0.000 1.312 169 c CA -0.924 55.420 56.329 0.025 0.000 1.838 169 c CB 0.181 42.699 42.510 0.013 0.000 2.682 169 c HN 0.525 nan 8.230 nan 0.000 0.627 170 D N 1.018 121.427 120.400 0.016 0.000 2.399 170 D HA 0.504 5.144 4.640 0.001 0.000 0.241 170 D C 0.459 176.761 176.300 0.003 0.000 1.133 170 D CA 0.867 54.873 54.000 0.010 0.000 0.890 170 D CB 0.892 41.698 40.800 0.010 0.000 1.201 170 D HN 0.893 nan 8.370 nan 0.000 0.432 171 G N 0.000 108.801 108.800 0.002 0.000 5.446 171 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 171 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 171 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925