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 1s4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 4.493 124.685 120.200 -0.013 0.000 2.376 2 E HA 0.108 4.461 4.350 0.005 0.000 0.266 2 E C -0.652 175.930 176.600 -0.030 0.000 1.009 2 E CA 0.216 56.586 56.400 -0.050 0.000 0.902 2 E CB 0.405 30.017 29.700 -0.147 0.000 0.972 2 E HN 0.569 nan 8.360 nan 0.000 0.439 3 H N 0.961 120.006 119.070 -0.041 0.000 2.914 3 H HA 0.384 4.942 4.556 0.004 0.000 0.264 3 H C -0.574 174.743 175.328 -0.018 0.000 1.433 3 H CA -0.621 55.413 56.048 -0.024 0.000 1.342 3 H CB -0.522 29.229 29.762 -0.017 0.000 1.582 3 H HN -0.060 nan 8.280 nan 0.000 0.525 4 V N 2.189 122.098 119.914 -0.008 0.000 2.612 4 V HA 0.477 4.600 4.120 0.005 0.000 0.301 4 V C 0.201 176.382 176.094 0.145 0.000 1.059 4 V CA -0.941 61.360 62.300 0.002 0.000 0.886 4 V CB 1.599 33.383 31.823 -0.065 0.000 1.007 4 V HN 0.980 nan 8.190 nan 0.000 0.426 5 A N 4.289 127.158 122.820 0.081 0.000 2.363 5 A HA 0.698 5.021 4.320 0.005 0.000 0.270 5 A C -0.493 177.065 177.584 -0.044 0.000 1.121 5 A CA -0.270 51.821 52.037 0.089 0.000 0.800 5 A CB 0.224 19.245 19.000 0.034 0.000 1.052 5 A HN 0.875 nan 8.150 nan 0.000 0.493 6 F N 2.577 122.356 119.950 -0.284 0.000 2.608 6 F HA 0.372 4.904 4.527 0.008 0.000 0.380 6 F C 1.425 176.980 175.800 -0.409 0.000 1.083 6 F CA 1.587 59.152 58.000 -0.725 0.000 1.266 6 F CB 0.416 39.048 39.000 -0.614 0.000 1.076 6 F HN 1.199 nan 8.300 nan 0.000 0.574 7 G N 2.910 111.174 108.800 -0.894 0.000 2.179 7 G HA2 -0.277 3.686 3.960 0.005 0.000 0.260 7 G HA3 -0.277 3.686 3.960 0.005 0.000 0.260 7 G C 0.296 175.019 174.900 -0.294 0.000 0.977 7 G CA 0.152 44.911 45.100 -0.568 0.000 0.641 7 G HN 0.844 nan 8.290 nan 0.000 0.533 8 S N 1.050 116.591 115.700 -0.266 0.000 2.546 8 S HA 0.294 4.767 4.470 0.005 0.000 0.290 8 S C 1.667 176.200 174.600 -0.111 0.000 1.290 8 S CA 0.555 58.660 58.200 -0.157 0.000 1.069 8 S CB 0.853 63.964 63.200 -0.149 0.000 0.846 8 S HN 0.679 nan 8.310 nan 0.000 0.495 9 E N 2.594 122.752 120.200 -0.070 0.000 2.130 9 E HA -0.235 4.118 4.350 0.005 0.000 0.196 9 E C 0.604 177.189 176.600 -0.025 0.000 0.998 9 E CA 1.467 57.846 56.400 -0.034 0.000 0.806 9 E CB -0.244 29.440 29.700 -0.026 0.000 0.738 9 E HN 0.769 nan 8.360 nan 0.000 0.459 10 D N 0.741 121.114 120.400 -0.044 0.000 2.643 10 D HA 0.043 4.686 4.640 0.005 0.000 0.244 10 D C 1.415 177.671 176.300 -0.073 0.000 1.257 10 D CA -0.384 53.592 54.000 -0.039 0.000 0.831 10 D CB -0.071 40.711 40.800 -0.031 0.000 1.043 10 D HN 0.296 nan 8.370 nan 0.000 0.488 11 I N 1.437 121.936 120.570 -0.119 0.000 2.335 11 I HA -0.301 3.872 4.170 0.005 0.000 0.251 11 I C 2.360 178.360 176.117 -0.196 0.000 1.129 11 I CA 1.530 62.699 61.300 -0.218 0.000 1.402 11 I CB 0.149 37.909 38.000 -0.401 0.000 1.069 11 I HN 0.023 nan 8.210 nan 0.000 0.424 12 E N 0.519 120.667 120.200 -0.086 0.000 2.150 12 E HA -0.252 4.100 4.350 0.005 0.000 0.193 12 E C 1.464 178.083 176.600 0.031 0.000 0.985 12 E CA 1.584 57.988 56.400 0.007 0.000 0.814 12 E CB -0.753 29.022 29.700 0.124 0.000 0.752 12 E HN 0.553 nan 8.360 nan 0.000 0.466 13 N N 0.704 119.403 118.700 -0.001 0.000 2.171 13 N HA -0.065 4.678 4.740 0.005 0.000 0.184 13 N C 1.782 177.282 175.510 -0.017 0.000 1.021 13 N CA 2.234 55.286 53.050 0.005 0.000 0.854 13 N CB -0.452 38.032 38.487 -0.006 0.000 0.994 13 N HN 0.179 nan 8.380 nan 0.000 0.426 14 T N 0.982 115.499 114.554 -0.060 0.000 2.708 14 T HA -0.032 4.321 4.350 0.005 0.000 0.266 14 T C 1.737 176.384 174.700 -0.088 0.000 1.037 14 T CA 0.837 62.885 62.100 -0.087 0.000 1.146 14 T CB -0.303 68.487 68.868 -0.130 0.000 0.865 14 T HN 0.154 nan 8.240 nan 0.000 0.435 15 L N 0.738 121.888 121.223 -0.122 0.000 2.478 15 L HA 0.145 4.488 4.340 0.005 0.000 0.223 15 L C 2.847 179.771 176.870 0.090 0.000 1.140 15 L CA 0.356 55.131 54.840 -0.110 0.000 0.842 15 L CB -0.668 41.137 42.059 -0.423 0.000 0.953 15 L HN 0.237 nan 8.230 nan 0.000 0.452 16 A N 1.412 124.296 122.820 0.107 0.000 2.067 16 A HA -0.176 4.146 4.320 0.005 0.000 0.219 16 A C 2.287 179.927 177.584 0.093 0.000 1.158 16 A CA 1.415 53.540 52.037 0.146 0.000 0.661 16 A CB -0.279 18.785 19.000 0.107 0.000 0.801 16 A HN 0.556 nan 8.150 nan 0.000 0.452 17 K N -1.451 118.980 120.400 0.052 0.000 2.379 17 K HA 0.252 4.574 4.320 0.005 0.000 0.194 17 K C 0.404 177.024 176.600 0.034 0.000 1.031 17 K CA -0.008 56.298 56.287 0.032 0.000 1.037 17 K CB -0.026 32.478 32.500 0.007 0.000 0.824 17 K HN 0.397 nan 8.250 nan 0.000 0.516 18 M N 3.712 123.340 119.600 0.046 0.000 2.216 18 M HA 0.082 4.565 4.480 0.005 0.000 0.356 18 M C -0.357 175.990 176.300 0.078 0.000 1.205 18 M CA -0.560 54.767 55.300 0.044 0.000 1.122 18 M CB 1.053 33.666 32.600 0.021 0.000 1.571 18 M HN 0.204 nan 8.290 nan 0.000 0.464 19 D N 2.199 122.632 120.400 0.055 0.000 2.432 19 D HA 0.039 4.682 4.640 0.005 0.000 0.258 19 D C 0.428 176.768 176.300 0.068 0.000 1.146 19 D CA -0.394 53.641 54.000 0.059 0.000 1.015 19 D CB 0.473 41.296 40.800 0.038 0.000 1.107 19 D HN 0.723 nan 8.370 nan 0.000 0.529 20 D N -0.176 120.263 120.400 0.066 0.000 2.190 20 D HA -0.175 4.468 4.640 0.005 0.000 0.200 20 D C 1.760 178.093 176.300 0.056 0.000 0.992 20 D CA 1.513 55.557 54.000 0.073 0.000 0.854 20 D CB -0.766 40.071 40.800 0.062 0.000 0.936 20 D HN 0.584 nan 8.370 nan 0.000 0.462 21 G N 0.303 109.127 108.800 0.039 0.000 2.394 21 G HA2 -0.244 3.719 3.960 0.005 0.000 0.215 21 G HA3 -0.244 3.719 3.960 0.005 0.000 0.215 21 G C 1.723 176.632 174.900 0.014 0.000 1.165 21 G CA 0.469 45.584 45.100 0.026 0.000 0.784 21 G HN 0.347 nan 8.290 nan 0.000 0.535 22 Q N -0.715 119.091 119.800 0.011 0.000 2.230 22 Q HA 0.112 4.455 4.340 0.005 0.000 0.202 22 Q C 2.389 178.372 176.000 -0.028 0.000 0.963 22 Q CA 0.301 56.098 55.803 -0.011 0.000 0.866 22 Q CB -0.096 28.634 28.738 -0.014 0.000 0.931 22 Q HN 0.371 nan 8.270 nan 0.000 0.452 23 L N 1.236 122.461 121.223 0.002 0.000 2.131 23 L HA -0.166 4.176 4.340 0.005 0.000 0.210 23 L C 1.288 178.139 176.870 -0.031 0.000 1.092 23 L CA 1.624 56.462 54.840 -0.002 0.000 0.759 23 L CB -0.144 41.971 42.059 0.093 0.000 0.903 23 L HN 0.092 nan 8.230 nan 0.000 0.435 24 D N -0.894 119.502 120.400 -0.007 0.000 2.348 24 D HA -0.046 4.596 4.640 0.005 0.000 0.216 24 D C 1.933 178.206 176.300 -0.046 0.000 0.970 24 D CA 1.096 55.091 54.000 -0.010 0.000 0.889 24 D CB -0.049 40.761 40.800 0.016 0.000 0.912 24 D HN 0.461 nan 8.370 nan 0.000 0.524 25 G N -0.095 108.665 108.800 -0.067 0.000 2.985 25 G HA2 0.104 4.066 3.960 0.005 0.000 0.209 25 G HA3 0.104 4.066 3.960 0.005 0.000 0.209 25 G C 0.790 175.605 174.900 -0.143 0.000 1.165 25 G CA -0.241 44.812 45.100 -0.079 0.000 0.776 25 G HN 0.165 nan 8.290 nan 0.000 0.541 26 L N 0.197 121.277 121.223 -0.239 0.000 2.473 26 L HA 0.306 4.648 4.340 0.005 0.000 0.268 26 L C 1.770 178.405 176.870 -0.391 0.000 1.215 26 L CA -0.359 54.208 54.840 -0.455 0.000 0.823 26 L CB 1.051 42.628 42.059 -0.804 0.000 1.099 26 L HN 0.103 nan 8.230 nan 0.000 0.483 27 A N 2.007 124.580 122.820 -0.411 0.000 2.251 27 A HA 0.205 4.528 4.320 0.005 0.000 0.209 27 A C 0.119 177.688 177.584 -0.024 0.000 1.187 27 A CA 0.236 52.194 52.037 -0.132 0.000 0.823 27 A CB -0.430 18.582 19.000 0.020 0.000 0.846 27 A HN 0.567 nan 8.150 nan 0.000 0.486 28 F N -3.893 116.079 119.950 0.037 0.000 2.650 28 F HA 0.751 5.281 4.527 0.006 0.000 0.320 28 F C 0.352 176.212 175.800 0.100 0.000 1.091 28 F CA -1.578 56.465 58.000 0.071 0.000 0.962 28 F CB 0.411 39.514 39.000 0.171 0.000 1.363 28 F HN -0.022 nan 8.300 nan 0.000 0.482 29 G N 0.046 109.061 108.800 0.360 0.000 2.483 29 G HA2 0.537 4.500 3.960 0.005 0.000 0.248 29 G HA3 0.537 4.500 3.960 0.005 0.000 0.248 29 G C -1.268 173.880 174.900 0.413 0.000 1.248 29 G CA -0.106 45.134 45.100 0.234 0.000 0.838 29 G HN 1.200 nan 8.290 nan 0.000 0.566 30 A N 1.591 124.551 122.820 0.233 0.000 2.408 30 A HA 0.708 5.031 4.320 0.005 0.000 0.295 30 A C -0.693 176.969 177.584 0.130 0.000 1.040 30 A CA -0.534 51.711 52.037 0.347 0.000 0.707 30 A CB 1.096 20.352 19.000 0.427 0.000 1.235 30 A HN 0.662 nan 8.150 nan 0.000 0.418 31 I N 1.364 121.967 120.570 0.056 0.000 2.498 31 I HA 0.424 4.597 4.170 0.005 0.000 0.290 31 I C -0.234 175.815 176.117 -0.113 0.000 1.032 31 I CA -0.413 60.817 61.300 -0.116 0.000 1.073 31 I CB 2.305 40.073 38.000 -0.388 0.000 1.251 31 I HN 0.766 nan 8.210 nan 0.000 0.426 32 Q N 5.538 125.213 119.800 -0.207 0.000 2.322 32 Q HA 0.666 5.009 4.340 0.005 0.000 0.265 32 Q C -1.780 174.044 176.000 -0.293 0.000 0.985 32 Q CA -0.751 54.767 55.803 -0.476 0.000 0.849 32 Q CB 1.739 30.015 28.738 -0.769 0.000 1.274 32 Q HN 0.479 nan 8.270 nan 0.000 0.449 33 L N 2.513 123.610 121.223 -0.211 0.000 2.319 33 L HA 0.506 4.848 4.340 0.005 0.000 0.267 33 L C -0.204 176.732 176.870 0.109 0.000 1.011 33 L CA -0.735 54.070 54.840 -0.058 0.000 0.818 33 L CB 1.340 43.359 42.059 -0.067 0.000 1.316 33 L HN 0.717 nan 8.230 nan 0.000 0.432 34 D N -0.298 120.193 120.400 0.151 0.000 2.529 34 D HA 0.299 4.942 4.640 0.005 0.000 0.273 34 D C 1.213 177.737 176.300 0.373 0.000 1.197 34 D CA -0.283 53.836 54.000 0.198 0.000 1.070 34 D CB 0.347 41.209 40.800 0.103 0.000 1.134 34 D HN 0.557 nan 8.370 nan 0.000 0.590 35 G N -1.075 107.921 108.800 0.326 0.000 2.479 35 G HA2 -0.221 3.741 3.960 0.005 0.000 0.220 35 G HA3 -0.221 3.741 3.960 0.005 0.000 0.220 35 G C 0.743 175.795 174.900 0.252 0.000 1.115 35 G CA 0.552 45.804 45.100 0.253 0.000 0.757 35 G HN 0.518 nan 8.290 nan 0.000 0.560 36 D N -0.094 120.463 120.400 0.260 0.000 2.349 36 D HA 0.198 4.841 4.640 0.005 0.000 0.214 36 D C 1.860 178.354 176.300 0.323 0.000 1.063 36 D CA 0.765 54.920 54.000 0.260 0.000 0.847 36 D CB 0.292 41.188 40.800 0.160 0.000 0.933 36 D HN 0.371 nan 8.370 nan 0.000 0.513 37 G N 1.318 110.343 108.800 0.375 0.000 2.141 37 G HA2 -0.232 3.731 3.960 0.005 0.000 0.231 37 G HA3 -0.232 3.731 3.960 0.005 0.000 0.231 37 G C 0.145 175.073 174.900 0.047 0.000 0.984 37 G CA -0.514 44.722 45.100 0.227 0.000 0.660 37 G HN 0.179 nan 8.290 nan 0.000 0.525 38 N N 0.315 119.056 118.700 0.068 0.000 2.514 38 N HA 0.398 5.141 4.740 0.005 0.000 0.277 38 N C 0.574 176.068 175.510 -0.026 0.000 1.126 38 N CA -0.065 52.995 53.050 0.017 0.000 0.978 38 N CB 1.030 39.536 38.487 0.032 0.000 1.106 38 N HN 0.304 nan 8.380 nan 0.000 0.461 39 I N 2.743 123.290 120.570 -0.038 0.000 2.452 39 I HA 0.007 4.180 4.170 0.005 0.000 0.287 39 I C 1.476 177.574 176.117 -0.032 0.000 1.079 39 I CA -0.060 61.211 61.300 -0.048 0.000 1.387 39 I CB 0.623 38.627 38.000 0.007 0.000 1.404 39 I HN 0.372 nan 8.210 nan 0.000 0.522 40 L N 5.190 126.380 121.223 -0.056 0.000 2.425 40 L HA 0.242 4.585 4.340 0.005 0.000 0.215 40 L C 0.617 177.473 176.870 -0.024 0.000 1.065 40 L CA 0.425 55.235 54.840 -0.051 0.000 0.842 40 L CB -0.068 41.934 42.059 -0.095 0.000 1.033 40 L HN 0.624 nan 8.230 nan 0.000 0.474 41 Q N -1.093 118.699 119.800 -0.013 0.000 2.416 41 Q HA 0.435 4.778 4.340 0.005 0.000 0.281 41 Q C -1.897 174.206 176.000 0.170 0.000 1.067 41 Q CA -0.640 55.204 55.803 0.069 0.000 0.809 41 Q CB 3.260 32.036 28.738 0.064 0.000 1.418 41 Q HN -0.045 nan 8.270 nan 0.000 0.411 42 Y N 2.336 122.659 120.300 0.039 0.000 2.264 42 Y HA 0.149 4.703 4.550 0.006 0.000 0.321 42 Y C -1.150 174.792 175.900 0.071 0.000 1.199 42 Y CA -0.922 57.208 58.100 0.050 0.000 1.175 42 Y CB 0.672 39.145 38.460 0.021 0.000 1.213 42 Y HN 0.809 nan 8.280 nan 0.000 0.414 43 N N 2.884 121.669 118.700 0.142 0.000 2.347 43 N HA 0.334 5.077 4.740 0.005 0.000 0.253 43 N C 1.000 176.597 175.510 0.144 0.000 1.274 43 N CA 0.334 53.460 53.050 0.127 0.000 0.941 43 N CB 0.899 39.422 38.487 0.059 0.000 1.200 43 N HN 0.603 nan 8.380 nan 0.000 0.514 44 A N 0.036 122.916 122.820 0.099 0.000 1.933 44 A HA 0.034 4.356 4.320 0.005 0.000 0.218 44 A C 2.200 179.832 177.584 0.080 0.000 1.175 44 A CA 2.114 54.208 52.037 0.095 0.000 0.628 44 A CB -1.411 17.622 19.000 0.055 0.000 0.814 44 A HN 0.897 nan 8.150 nan 0.000 0.444 45 A N -0.307 122.537 122.820 0.040 0.000 1.933 45 A HA -0.162 4.161 4.320 0.005 0.000 0.218 45 A C 1.970 179.594 177.584 0.066 0.000 1.175 45 A CA 2.152 54.212 52.037 0.038 0.000 0.628 45 A CB -0.444 18.558 19.000 0.004 0.000 0.814 45 A HN 0.521 nan 8.150 nan 0.000 0.444 46 E N -0.005 120.220 120.200 0.041 0.000 2.072 46 E HA -0.044 4.309 4.350 0.005 0.000 0.191 46 E C 1.999 178.698 176.600 0.164 0.000 0.985 46 E CA 1.447 57.846 56.400 -0.002 0.000 0.801 46 E CB -0.789 28.676 29.700 -0.393 0.000 0.750 46 E HN 0.410 nan 8.360 nan 0.000 0.452 47 G N 0.264 109.230 108.800 0.276 0.000 2.432 47 G HA2 -0.247 3.716 3.960 0.005 0.000 0.219 47 G HA3 -0.247 3.716 3.960 0.005 0.000 0.219 47 G C 1.175 176.185 174.900 0.184 0.000 1.135 47 G CA 0.997 46.288 45.100 0.319 0.000 0.767 47 G HN 0.238 nan 8.290 nan 0.000 0.550 48 D N 0.386 120.866 120.400 0.133 0.000 2.183 48 D HA -0.012 4.631 4.640 0.005 0.000 0.203 48 D C 2.495 178.856 176.300 0.102 0.000 0.969 48 D CA 0.367 54.424 54.000 0.095 0.000 0.842 48 D CB 0.016 40.857 40.800 0.067 0.000 0.957 48 D HN 0.380 nan 8.370 nan 0.000 0.484 49 I N 0.701 121.345 120.570 0.124 0.000 2.277 49 I HA -0.167 4.006 4.170 0.005 0.000 0.243 49 I C 2.374 178.604 176.117 0.189 0.000 1.094 49 I CA 1.387 62.768 61.300 0.134 0.000 1.393 49 I CB -0.172 37.906 38.000 0.130 0.000 1.078 49 I HN 0.050 nan 8.210 nan 0.000 0.417 50 T N -2.389 112.309 114.554 0.240 0.000 3.067 50 T HA 0.201 4.554 4.350 0.005 0.000 0.257 50 T C 1.630 176.434 174.700 0.173 0.000 1.105 50 T CA 0.605 62.859 62.100 0.257 0.000 1.104 50 T CB 0.440 69.510 68.868 0.337 0.000 0.925 50 T HN 0.510 nan 8.240 nan 0.000 0.498 51 G N 1.654 110.545 108.800 0.151 0.000 2.179 51 G HA2 -0.234 3.729 3.960 0.005 0.000 0.260 51 G HA3 -0.234 3.729 3.960 0.005 0.000 0.260 51 G C 0.239 175.187 174.900 0.080 0.000 0.977 51 G CA -0.127 45.030 45.100 0.096 0.000 0.641 51 G HN 0.601 nan 8.290 nan 0.000 0.533 52 R N 0.744 121.315 120.500 0.119 0.000 2.531 52 R HA 0.332 4.675 4.340 0.005 0.000 0.273 52 R C -0.503 175.798 176.300 0.002 0.000 1.070 52 R CA -0.592 55.529 56.100 0.035 0.000 1.112 52 R CB 0.574 30.871 30.300 -0.006 0.000 1.049 52 R HN 0.279 nan 8.270 nan 0.000 0.508 53 D N 2.834 123.192 120.400 -0.071 0.000 2.347 53 D HA 0.147 4.790 4.640 0.005 0.000 0.235 53 D C -1.674 174.536 176.300 -0.149 0.000 1.149 53 D CA -2.024 51.940 54.000 -0.061 0.000 0.850 53 D CB 1.434 42.204 40.800 -0.050 0.000 1.061 53 D HN 0.067 nan 8.370 nan 0.000 0.487 54 P HA -0.237 nan 4.420 nan 0.000 0.216 54 P C 1.151 178.370 177.300 -0.136 0.000 1.167 54 P CA 1.547 64.576 63.100 -0.119 0.000 0.933 54 P CB 0.295 32.055 31.700 0.100 0.000 0.793 55 K N -0.544 119.820 120.400 -0.059 0.000 2.360 55 K HA -0.144 4.179 4.320 0.005 0.000 0.201 55 K C 1.964 178.520 176.600 -0.074 0.000 1.046 55 K CA 1.288 57.547 56.287 -0.048 0.000 0.940 55 K CB -0.602 31.884 32.500 -0.023 0.000 0.748 55 K HN 0.448 nan 8.250 nan 0.000 0.465 56 Q N 0.209 119.945 119.800 -0.106 0.000 2.398 56 Q HA -0.011 4.332 4.340 0.005 0.000 0.204 56 Q C 1.835 177.755 176.000 -0.132 0.000 0.932 56 Q CA 0.615 56.357 55.803 -0.101 0.000 0.916 56 Q CB 0.403 29.090 28.738 -0.085 0.000 1.024 56 Q HN 0.243 nan 8.270 nan 0.000 0.504 57 V N -2.767 117.017 119.914 -0.216 0.000 3.307 57 V HA 0.165 4.287 4.120 0.005 0.000 0.253 57 V C 1.093 177.101 176.094 -0.143 0.000 1.149 57 V CA -0.022 62.141 62.300 -0.227 0.000 1.112 57 V CB -0.148 31.405 31.823 -0.451 0.000 0.777 57 V HN 0.067 nan 8.190 nan 0.000 0.464 58 I N 2.865 123.364 120.570 -0.119 0.000 2.741 58 I HA 0.383 4.556 4.170 0.005 0.000 0.288 58 I C 1.557 177.649 176.117 -0.040 0.000 1.192 58 I CA 1.579 62.848 61.300 -0.052 0.000 1.426 58 I CB 0.145 38.128 38.000 -0.027 0.000 1.367 58 I HN 0.520 nan 8.210 nan 0.000 0.563 59 G N 4.794 113.577 108.800 -0.027 0.000 2.232 59 G HA2 -0.192 3.771 3.960 0.005 0.000 0.226 59 G HA3 -0.192 3.771 3.960 0.005 0.000 0.226 59 G C 0.309 175.197 174.900 -0.020 0.000 0.996 59 G CA -0.528 44.560 45.100 -0.020 0.000 0.626 59 G HN 0.484 nan 8.290 nan 0.000 0.509 60 K N 1.013 121.395 120.400 -0.030 0.000 2.118 60 K HA 0.288 4.611 4.320 0.005 0.000 0.264 60 K C -0.135 176.450 176.600 -0.024 0.000 1.000 60 K CA -0.764 55.504 56.287 -0.032 0.000 0.929 60 K CB 0.780 33.251 32.500 -0.047 0.000 1.021 60 K HN 0.251 nan 8.250 nan 0.000 0.463 61 N N 2.222 120.903 118.700 -0.032 0.000 2.430 61 N HA -0.019 4.723 4.740 0.005 0.000 0.265 61 N C 0.671 176.124 175.510 -0.096 0.000 1.100 61 N CA 0.007 53.035 53.050 -0.036 0.000 0.961 61 N CB 0.311 38.786 38.487 -0.020 0.000 1.075 61 N HN 0.414 nan 8.380 nan 0.000 0.478 62 F N 4.520 124.246 119.950 -0.372 0.000 2.126 62 F HA -0.118 4.411 4.527 0.002 0.000 0.299 62 F C 1.034 176.377 175.800 -0.763 0.000 1.096 62 F CA 1.560 59.190 58.000 -0.616 0.000 1.255 62 F CB -0.082 38.379 39.000 -0.899 0.000 0.997 62 F HN 0.521 nan 8.300 nan 0.000 0.479 63 F N -0.124 119.555 119.950 -0.451 0.000 2.473 63 F HA 0.095 4.624 4.527 0.003 0.000 0.294 63 F C 2.337 177.867 175.800 -0.450 0.000 1.103 63 F CA 0.959 58.577 58.000 -0.637 0.000 1.442 63 F CB -0.648 37.779 39.000 -0.956 0.000 1.097 63 F HN -0.127 nan 8.300 nan 0.000 0.547 64 K N 0.018 120.320 120.400 -0.164 0.000 2.141 64 K HA -0.036 4.287 4.320 0.005 0.000 0.202 64 K C 1.128 177.624 176.600 -0.174 0.000 1.045 64 K CA 1.252 57.462 56.287 -0.128 0.000 0.971 64 K CB 0.130 32.597 32.500 -0.054 0.000 0.795 64 K HN 0.055 nan 8.250 nan 0.000 0.459 65 D N 0.031 120.327 120.400 -0.174 0.000 2.414 65 D HA -0.042 4.601 4.640 0.005 0.000 0.237 65 D C 2.036 178.230 176.300 -0.176 0.000 0.975 65 D CA 0.725 54.638 54.000 -0.146 0.000 0.917 65 D CB 0.067 40.815 40.800 -0.087 0.000 1.061 65 D HN 0.030 nan 8.370 nan 0.000 0.480 66 V N 1.279 121.060 119.914 -0.222 0.000 2.300 66 V HA 0.079 4.202 4.120 0.005 0.000 0.241 66 V C 1.428 177.310 176.094 -0.353 0.000 1.034 66 V CA 1.393 63.569 62.300 -0.206 0.000 1.021 66 V CB -0.397 31.361 31.823 -0.107 0.000 0.662 66 V HN 0.186 nan 8.190 nan 0.000 0.458 67 A N 0.981 123.351 122.820 -0.749 0.000 3.150 67 A HA 0.483 4.805 4.320 0.005 0.000 0.328 67 A C -1.206 175.918 177.584 -0.767 0.000 1.104 67 A CA -1.031 50.473 52.037 -0.888 0.000 0.937 67 A CB 0.041 18.108 19.000 -1.554 0.000 1.073 67 A HN 0.377 nan 8.150 nan 0.000 0.497 68 P HA -0.172 nan 4.420 nan 0.000 0.221 68 P C 1.654 178.758 177.300 -0.326 0.000 1.145 68 P CA 1.596 64.397 63.100 -0.498 0.000 0.795 68 P CB -0.377 30.934 31.700 -0.649 0.000 0.775 69 C N -0.950 118.175 119.300 -0.292 0.000 2.449 69 C HA 0.021 4.484 4.460 0.005 0.000 0.283 69 C C 2.500 177.517 174.990 0.045 0.000 1.453 69 C CA 1.163 60.139 59.018 -0.070 0.000 1.779 69 C CB -2.431 25.320 27.740 0.018 0.000 1.779 69 C HN 0.354 nan 8.230 nan 0.000 0.546 70 T N -3.418 111.005 114.554 -0.218 0.000 3.081 70 T HA 0.037 4.390 4.350 0.005 0.000 0.250 70 T C 0.465 175.182 174.700 0.028 0.000 1.100 70 T CA 0.717 62.636 62.100 -0.302 0.000 1.038 70 T CB -0.538 67.632 68.868 -1.163 0.000 0.962 70 T HN 0.504 nan 8.240 nan 0.000 0.516 71 D N 3.088 123.511 120.400 0.037 0.000 2.498 71 D HA 0.283 4.925 4.640 0.005 0.000 0.229 71 D C -0.220 176.195 176.300 0.192 0.000 1.188 71 D CA -0.003 54.103 54.000 0.177 0.000 1.028 71 D CB -0.348 40.502 40.800 0.082 0.000 1.087 71 D HN 0.587 nan 8.370 nan 0.000 0.510 72 S N 1.659 117.503 115.700 0.241 0.000 2.615 72 S HA 0.489 4.961 4.470 0.005 0.000 0.269 72 S C -2.499 172.186 174.600 0.142 0.000 1.161 72 S CA -1.100 57.206 58.200 0.178 0.000 0.817 72 S CB 1.846 65.185 63.200 0.232 0.000 1.131 72 S HN -0.074 nan 8.310 nan 0.000 0.467 73 P HA -0.005 nan 4.420 nan 0.000 0.220 73 P C 1.078 178.395 177.300 0.028 0.000 1.148 73 P CA 1.011 64.121 63.100 0.016 0.000 0.803 73 P CB 0.095 31.794 31.700 -0.002 0.000 0.782 74 E N -2.400 117.853 120.200 0.090 0.000 2.274 74 E HA -0.061 4.291 4.350 0.005 0.000 0.194 74 E C 1.320 177.861 176.600 -0.099 0.000 0.996 74 E CA 0.842 57.256 56.400 0.023 0.000 0.840 74 E CB -0.253 29.569 29.700 0.203 0.000 0.772 74 E HN 0.301 nan 8.360 nan 0.000 0.491 75 F N -0.938 118.984 119.950 -0.046 0.000 2.373 75 F HA 0.003 4.532 4.527 0.003 0.000 0.253 75 F C 1.964 177.867 175.800 0.170 0.000 0.954 75 F CA -0.214 57.789 58.000 0.006 0.000 1.136 75 F CB -0.726 38.230 39.000 -0.074 0.000 1.342 75 F HN -0.158 nan 8.300 nan 0.000 0.701 76 Y N 1.608 122.114 120.300 0.342 0.000 2.193 76 Y HA -0.092 4.460 4.550 0.003 0.000 0.285 76 Y C 2.208 178.058 175.900 -0.084 0.000 1.166 76 Y CA 1.542 59.534 58.100 -0.181 0.000 1.181 76 Y CB -1.154 37.042 38.460 -0.440 0.000 0.976 76 Y HN 0.196 nan 8.280 nan 0.000 0.520 77 G N -0.237 108.582 108.800 0.032 0.000 2.422 77 G HA2 -0.245 3.718 3.960 0.005 0.000 0.218 77 G HA3 -0.245 3.718 3.960 0.005 0.000 0.218 77 G C 1.791 176.669 174.900 -0.036 0.000 1.146 77 G CA 0.774 45.815 45.100 -0.098 0.000 0.769 77 G HN 0.409 nan 8.290 nan 0.000 0.547 78 K N -0.711 119.704 120.400 0.025 0.000 2.217 78 K HA 0.079 4.402 4.320 0.005 0.000 0.202 78 K C 2.046 178.700 176.600 0.089 0.000 1.051 78 K CA 0.596 56.894 56.287 0.019 0.000 0.952 78 K CB -0.182 32.298 32.500 -0.033 0.000 0.736 78 K HN 0.337 nan 8.250 nan 0.000 0.453 79 F N 3.023 122.993 119.950 0.033 0.000 2.098 79 F HA -0.171 4.359 4.527 0.004 0.000 0.294 79 F C 2.172 177.924 175.800 -0.081 0.000 1.107 79 F CA 1.573 59.593 58.000 0.032 0.000 1.234 79 F CB -0.102 39.012 39.000 0.191 0.000 1.002 79 F HN -0.141 nan 8.300 nan 0.000 0.472 80 K N 0.124 120.516 120.400 -0.012 0.000 2.097 80 K HA -0.182 4.141 4.320 0.005 0.000 0.206 80 K C 1.768 178.237 176.600 -0.218 0.000 1.049 80 K CA 2.041 58.223 56.287 -0.174 0.000 0.933 80 K CB -0.701 31.676 32.500 -0.205 0.000 0.717 80 K HN 0.376 nan 8.250 nan 0.000 0.442 81 E N 0.452 120.557 120.200 -0.157 0.000 2.106 81 E HA -0.098 4.254 4.350 0.005 0.000 0.192 81 E C 2.232 178.751 176.600 -0.136 0.000 0.984 81 E CA 1.101 57.427 56.400 -0.123 0.000 0.806 81 E CB -0.175 29.477 29.700 -0.081 0.000 0.750 81 E HN 0.637 nan 8.360 nan 0.000 0.458 82 G N 0.888 109.582 108.800 -0.178 0.000 2.402 82 G HA2 -0.201 3.762 3.960 0.005 0.000 0.216 82 G HA3 -0.201 3.762 3.960 0.005 0.000 0.216 82 G C 1.745 176.511 174.900 -0.224 0.000 1.162 82 G CA 0.613 45.616 45.100 -0.162 0.000 0.777 82 G HN 0.099 nan 8.290 nan 0.000 0.539 83 V N 1.731 121.338 119.914 -0.512 0.000 2.261 83 V HA -0.161 3.961 4.120 0.005 0.000 0.246 83 V C 3.350 179.352 176.094 -0.153 0.000 1.047 83 V CA 2.122 64.141 62.300 -0.470 0.000 1.015 83 V CB -1.000 30.386 31.823 -0.729 0.000 0.642 83 V HN 0.459 nan 8.190 nan 0.000 0.446 84 A N -0.462 122.263 122.820 -0.158 0.000 1.972 84 A HA -0.195 4.128 4.320 0.005 0.000 0.219 84 A C 2.406 179.961 177.584 -0.047 0.000 1.169 84 A CA 2.228 54.215 52.037 -0.082 0.000 0.635 84 A CB -0.577 18.372 19.000 -0.086 0.000 0.810 84 A HN 0.524 nan 8.150 nan 0.000 0.446 85 S N -1.795 113.875 115.700 -0.050 0.000 2.489 85 S HA 0.298 4.771 4.470 0.005 0.000 0.228 85 S C 1.525 176.128 174.600 0.006 0.000 0.995 85 S CA 0.917 59.105 58.200 -0.021 0.000 0.934 85 S CB -0.088 63.100 63.200 -0.021 0.000 0.771 85 S HN 1.659 nan 8.310 nan 0.000 0.522 86 G N 2.407 111.223 108.800 0.027 0.000 2.143 86 G HA2 -0.273 3.690 3.960 0.005 0.000 0.248 86 G HA3 -0.273 3.690 3.960 0.005 0.000 0.248 86 G C -0.300 174.643 174.900 0.072 0.000 0.991 86 G CA 0.284 45.422 45.100 0.062 0.000 0.689 86 G HN 0.761 nan 8.290 nan 0.000 0.522 87 N N -1.510 117.236 118.700 0.077 0.000 2.371 87 N HA 0.731 5.474 4.740 0.005 0.000 0.280 87 N C -1.271 174.294 175.510 0.091 0.000 1.084 87 N CA -1.075 52.022 53.050 0.079 0.000 0.892 87 N CB 2.203 40.718 38.487 0.047 0.000 1.653 87 N HN 0.724 nan 8.380 nan 0.000 0.480 88 L N 1.485 122.782 121.223 0.123 0.000 2.614 88 L HA 0.609 4.952 4.340 0.005 0.000 0.264 88 L C -1.939 175.020 176.870 0.147 0.000 0.940 88 L CA -0.250 54.669 54.840 0.132 0.000 0.903 88 L CB 1.764 43.923 42.059 0.166 0.000 1.306 88 L HN 0.917 nan 8.230 nan 0.000 0.410 89 N N 2.578 121.366 118.700 0.147 0.000 2.976 89 N HA 0.231 4.974 4.740 0.005 0.000 0.220 89 N C -1.336 174.293 175.510 0.198 0.000 1.428 89 N CA -0.449 52.711 53.050 0.185 0.000 0.748 89 N CB 1.515 40.093 38.487 0.152 0.000 1.484 89 N HN 0.489 nan 8.380 nan 0.000 0.578 90 T N 0.799 115.507 114.554 0.256 0.000 2.903 90 T HA 0.675 5.028 4.350 0.005 0.000 0.299 90 T C -1.358 173.521 174.700 0.300 0.000 1.093 90 T CA -0.513 61.742 62.100 0.259 0.000 1.002 90 T CB 1.885 70.913 68.868 0.267 0.000 1.127 90 T HN 0.444 nan 8.240 nan 0.000 0.488 91 M N 4.682 124.413 119.600 0.219 0.000 2.393 91 M HA 0.723 5.206 4.480 0.005 0.000 0.299 91 M C -1.896 174.523 176.300 0.198 0.000 1.103 91 M CA -0.751 54.584 55.300 0.058 0.000 0.910 91 M CB 1.426 33.970 32.600 -0.093 0.000 1.659 91 M HN 0.769 nan 8.290 nan 0.000 0.445 92 F N 0.072 120.065 119.950 0.071 0.000 2.770 92 F HA 0.573 5.099 4.527 -0.001 0.000 0.313 92 F C -1.552 174.316 175.800 0.113 0.000 1.154 92 F CA -1.113 56.934 58.000 0.077 0.000 0.923 92 F CB 0.854 39.895 39.000 0.070 0.000 1.301 92 F HN 0.467 nan 8.300 nan 0.000 0.449 93 E N 0.607 121.004 120.200 0.329 0.000 2.277 93 E HA 0.486 4.839 4.350 0.005 0.000 0.274 93 E C -1.907 174.995 176.600 0.503 0.000 1.022 93 E CA -0.774 55.776 56.400 0.250 0.000 0.853 93 E CB 2.367 32.160 29.700 0.156 0.000 1.086 93 E HN 0.630 nan 8.360 nan 0.000 0.397 94 Y N -0.290 120.146 120.300 0.228 0.000 2.638 94 Y HA 0.232 4.784 4.550 0.003 0.000 0.335 94 Y C -1.103 174.943 175.900 0.242 0.000 1.155 94 Y CA -0.538 57.773 58.100 0.351 0.000 1.046 94 Y CB 2.399 41.234 38.460 0.625 0.000 1.303 94 Y HN 0.351 nan 8.280 nan 0.000 0.460 95 T N 4.505 119.124 114.554 0.109 0.000 2.786 95 T HA 0.422 4.775 4.350 0.005 0.000 0.283 95 T C -1.377 173.567 174.700 0.407 0.000 0.992 95 T CA -0.348 61.849 62.100 0.162 0.000 0.954 95 T CB 0.045 68.928 68.868 0.025 0.000 0.934 95 T HN 0.232 nan 8.240 nan 0.000 0.440 96 F N 4.370 124.426 119.950 0.177 0.000 2.421 96 F HA 0.327 4.860 4.527 0.011 0.000 0.358 96 F C 1.020 176.887 175.800 0.111 0.000 1.115 96 F CA -1.716 56.394 58.000 0.184 0.000 1.160 96 F CB 0.884 39.995 39.000 0.184 0.000 1.123 96 F HN 0.599 nan 8.300 nan 0.000 0.508 97 D N 1.040 121.574 120.400 0.223 0.000 2.563 97 D HA -0.003 4.640 4.640 0.005 0.000 0.256 97 D C -0.595 175.782 176.300 0.129 0.000 1.400 97 D CA -0.182 53.905 54.000 0.145 0.000 0.800 97 D CB -1.042 39.822 40.800 0.106 0.000 1.145 97 D HN 0.229 nan 8.370 nan 0.000 0.501 98 Y N 2.678 122.966 120.300 -0.020 0.000 2.452 98 Y HA 0.301 4.853 4.550 0.003 0.000 0.348 98 Y C 0.726 176.607 175.900 -0.031 0.000 0.985 98 Y CA 0.059 58.130 58.100 -0.048 0.000 1.214 98 Y CB 0.179 38.573 38.460 -0.110 0.000 1.136 98 Y HN 0.056 nan 8.280 nan 0.000 0.523 99 Q N 4.218 123.739 119.800 -0.464 0.000 2.481 99 Q HA -0.250 4.092 4.340 0.005 0.000 0.272 99 Q C -0.771 175.127 176.000 -0.170 0.000 1.157 99 Q CA 1.278 56.841 55.803 -0.401 0.000 0.935 99 Q CB -1.260 27.105 28.738 -0.621 0.000 1.338 99 Q HN 0.813 nan 8.270 nan 0.000 0.494 100 M N -4.082 115.475 119.600 -0.072 0.000 2.578 100 M HA 0.475 4.958 4.480 0.005 0.000 0.276 100 M C -0.682 175.635 176.300 0.027 0.000 1.245 100 M CA -0.953 54.345 55.300 -0.003 0.000 0.871 100 M CB 1.704 34.333 32.600 0.048 0.000 1.722 100 M HN -0.168 nan 8.290 nan 0.000 0.473 101 T N 2.953 117.528 114.554 0.035 0.000 2.829 101 T HA 0.216 4.569 4.350 0.005 0.000 0.293 101 T C -2.462 172.276 174.700 0.064 0.000 0.970 101 T CA -0.021 62.102 62.100 0.039 0.000 1.168 101 T CB -0.427 68.460 68.868 0.033 0.000 0.911 101 T HN 0.417 nan 8.240 nan 0.000 0.535 102 P HA 0.028 nan 4.420 nan 0.000 0.255 102 P C -0.560 176.788 177.300 0.080 0.000 1.161 102 P CA 0.420 63.567 63.100 0.079 0.000 0.768 102 P CB 0.107 31.839 31.700 0.053 0.000 0.746 103 T N 4.067 118.692 114.554 0.118 0.000 2.812 103 T HA 0.292 4.645 4.350 0.005 0.000 0.282 103 T C -0.181 174.547 174.700 0.048 0.000 0.990 103 T CA -0.825 61.323 62.100 0.079 0.000 0.960 103 T CB 1.241 70.163 68.868 0.091 0.000 0.948 103 T HN 0.162 nan 8.240 nan 0.000 0.438 104 K N 3.003 123.408 120.400 0.009 0.000 2.276 104 K HA 0.582 4.905 4.320 0.005 0.000 0.283 104 K C -0.288 176.264 176.600 -0.080 0.000 1.044 104 K CA -0.500 55.781 56.287 -0.009 0.000 0.944 104 K CB 0.383 32.883 32.500 0.001 0.000 1.012 104 K HN 0.526 nan 8.250 nan 0.000 0.472 105 V N 0.052 119.895 119.914 -0.119 0.000 3.130 105 V HA 0.549 4.672 4.120 0.005 0.000 0.310 105 V C -1.258 174.752 176.094 -0.140 0.000 1.158 105 V CA -1.216 60.958 62.300 -0.209 0.000 1.029 105 V CB 1.735 33.278 31.823 -0.468 0.000 1.057 105 V HN 0.739 nan 8.190 nan 0.000 0.436 106 K N 1.126 121.413 120.400 -0.189 0.000 2.235 106 K HA 0.778 5.101 4.320 0.005 0.000 0.266 106 K C -1.442 175.109 176.600 -0.083 0.000 0.980 106 K CA -0.537 55.663 56.287 -0.145 0.000 0.849 106 K CB 1.842 34.206 32.500 -0.227 0.000 1.098 106 K HN 0.716 nan 8.250 nan 0.000 0.445 107 V N 4.144 123.945 119.914 -0.189 0.000 2.581 107 V HA 0.308 4.431 4.120 0.005 0.000 0.303 107 V C -0.718 175.255 176.094 -0.202 0.000 1.041 107 V CA -0.737 61.418 62.300 -0.241 0.000 0.907 107 V CB 1.488 32.901 31.823 -0.683 0.000 0.994 107 V HN 0.839 nan 8.190 nan 0.000 0.442 108 H N 5.127 124.139 119.070 -0.097 0.000 3.013 108 H HA 0.577 5.137 4.556 0.007 0.000 0.326 108 H C -1.218 174.079 175.328 -0.052 0.000 0.973 108 H CA -0.861 55.121 56.048 -0.111 0.000 1.369 108 H CB 1.277 30.878 29.762 -0.269 0.000 1.598 108 H HN 0.574 nan 8.280 nan 0.000 0.518 109 M N 4.855 124.485 119.600 0.050 0.000 2.336 109 M HA 0.343 4.826 4.480 0.005 0.000 0.342 109 M C -0.861 175.440 176.300 0.002 0.000 1.128 109 M CA -0.426 54.877 55.300 0.004 0.000 1.016 109 M CB 2.188 34.893 32.600 0.175 0.000 1.665 109 M HN 0.477 nan 8.290 nan 0.000 0.445 110 K N 2.047 122.441 120.400 -0.011 0.000 2.557 110 K HA 0.289 4.612 4.320 0.005 0.000 0.261 110 K C -1.379 175.339 176.600 0.196 0.000 0.932 110 K CA -0.805 55.529 56.287 0.078 0.000 0.829 110 K CB 2.516 34.993 32.500 -0.038 0.000 1.358 110 K HN 0.631 nan 8.250 nan 0.000 0.430 111 K N 2.439 122.950 120.400 0.185 0.000 2.451 111 K HA 0.207 4.530 4.320 0.005 0.000 0.280 111 K C -0.305 176.330 176.600 0.058 0.000 1.020 111 K CA 0.039 56.352 56.287 0.043 0.000 1.008 111 K CB 0.753 33.253 32.500 0.000 0.000 0.917 111 K HN 0.644 nan 8.250 nan 0.000 0.478 112 A N 4.229 127.010 122.820 -0.066 0.000 2.280 112 A HA 0.121 4.443 4.320 0.005 0.000 0.268 112 A C 1.097 178.702 177.584 0.034 0.000 1.111 112 A CA -0.371 51.739 52.037 0.123 0.000 0.814 112 A CB 0.325 19.226 19.000 -0.166 0.000 1.093 112 A HN 0.984 nan 8.150 nan 0.000 0.498 113 L N 0.194 121.481 121.223 0.108 0.000 2.291 113 L HA -0.020 4.323 4.340 0.005 0.000 0.214 113 L C 1.847 178.712 176.870 -0.009 0.000 1.120 113 L CA 0.865 55.733 54.840 0.046 0.000 0.799 113 L CB -0.128 41.972 42.059 0.069 0.000 0.925 113 L HN 0.837 nan 8.230 nan 0.000 0.446 114 S N -1.015 114.667 115.700 -0.030 0.000 2.641 114 S HA 0.127 4.600 4.470 0.005 0.000 0.251 114 S C 1.335 175.867 174.600 -0.113 0.000 1.332 114 S CA 0.073 58.232 58.200 -0.068 0.000 0.968 114 S CB 1.061 64.206 63.200 -0.091 0.000 0.987 114 S HN 0.359 nan 8.310 nan 0.000 0.587 115 G N 0.325 109.066 108.800 -0.098 0.000 2.813 115 G HA2 -0.083 3.880 3.960 0.005 0.000 0.208 115 G HA3 -0.083 3.880 3.960 0.005 0.000 0.208 115 G C 0.000 174.810 174.900 -0.150 0.000 1.395 115 G CA 0.870 45.913 45.100 -0.095 0.000 0.849 115 G HN 0.746 nan 8.290 nan 0.000 0.617 116 D N 0.119 120.451 120.400 -0.113 0.000 2.973 116 D HA 0.427 5.070 4.640 0.005 0.000 0.263 116 D C -0.163 176.065 176.300 -0.121 0.000 1.266 116 D CA -0.259 53.692 54.000 -0.083 0.000 0.975 116 D CB -0.135 40.687 40.800 0.037 0.000 1.032 116 D HN 0.282 nan 8.370 nan 0.000 0.510 117 S N 0.323 115.776 115.700 -0.413 0.000 2.541 117 S HA 0.679 5.152 4.470 0.005 0.000 0.280 117 S C -1.074 173.092 174.600 -0.722 0.000 1.112 117 S CA -0.866 57.111 58.200 -0.372 0.000 0.925 117 S CB 1.048 64.039 63.200 -0.348 0.000 1.067 117 S HN 0.101 nan 8.310 nan 0.000 0.479 118 Y N -0.489 119.694 120.300 -0.195 0.000 2.524 118 Y HA 0.638 5.191 4.550 0.004 0.000 0.347 118 Y C -0.997 174.734 175.900 -0.281 0.000 1.005 118 Y CA -1.086 56.943 58.100 -0.120 0.000 1.025 118 Y CB 1.269 39.821 38.460 0.152 0.000 1.275 118 Y HN 0.805 nan 8.280 nan 0.000 0.460 119 W N 1.373 122.629 121.300 -0.073 0.000 2.496 119 W HA 0.741 5.404 4.660 0.004 0.000 0.327 119 W C -1.157 175.000 176.519 -0.603 0.000 1.086 119 W CA -0.875 56.195 57.345 -0.459 0.000 1.222 119 W CB 1.669 30.648 29.460 -0.801 0.000 1.304 119 W HN 0.115 nan 8.180 nan 0.000 0.547 120 V N 4.409 124.096 119.914 -0.378 0.000 2.443 120 V HA 0.382 4.505 4.120 0.005 0.000 0.293 120 V C -0.877 175.020 176.094 -0.328 0.000 1.021 120 V CA -0.943 61.184 62.300 -0.289 0.000 0.848 120 V CB 0.401 32.136 31.823 -0.147 0.000 0.998 120 V HN 0.237 nan 8.190 nan 0.000 0.424 121 F N 3.935 123.943 119.950 0.096 0.000 2.436 121 F HA 0.743 5.271 4.527 0.002 0.000 0.340 121 F C 0.092 176.093 175.800 0.334 0.000 1.113 121 F CA -1.007 57.094 58.000 0.169 0.000 1.022 121 F CB 1.942 40.839 39.000 -0.171 0.000 1.128 121 F HN 0.160 nan 8.300 nan 0.000 0.466 122 V N 3.114 123.352 119.914 0.541 0.000 2.656 122 V HA 0.645 4.768 4.120 0.005 0.000 0.307 122 V C -0.681 175.496 176.094 0.138 0.000 1.051 122 V CA -1.073 61.400 62.300 0.288 0.000 0.893 122 V CB 2.038 33.972 31.823 0.185 0.000 0.999 122 V HN 0.787 nan 8.190 nan 0.000 0.426 123 K N 3.480 123.772 120.400 -0.181 0.000 2.508 123 K HA 0.698 5.021 4.320 0.005 0.000 0.260 123 K C -0.846 175.595 176.600 -0.265 0.000 0.949 123 K CA -1.051 55.066 56.287 -0.283 0.000 0.834 123 K CB 2.299 34.410 32.500 -0.648 0.000 1.365 123 K HN 0.463 nan 8.250 nan 0.000 0.437 124 R N 1.047 121.443 120.500 -0.173 0.000 2.594 124 R HA 0.293 4.636 4.340 0.005 0.000 0.272 124 R C 0.259 176.468 176.300 -0.151 0.000 1.074 124 R CA -0.411 55.607 56.100 -0.137 0.000 1.105 124 R CB 0.908 31.162 30.300 -0.077 0.000 1.008 124 R HN 0.596 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.845 119.914 -0.115 0.000 2.409 125 V HA 0.000 4.123 4.120 0.005 0.000 0.244 125 V CA 0.000 62.243 62.300 -0.096 0.000 1.235 125 V CB 0.000 31.770 31.823 -0.088 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556