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 1tjh_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 L N 1.346 122.540 121.223 -0.048 0.000 2.462 2 L HA 0.313 4.653 4.340 0.000 0.000 0.272 2 L C 0.276 177.149 176.870 0.004 0.000 1.166 2 L CA 0.323 55.129 54.840 -0.056 0.000 0.880 2 L CB 0.471 42.517 42.059 -0.021 0.000 1.142 2 L HN 0.709 nan 8.230 nan 0.000 0.473 3 Q N 5.930 125.733 119.800 0.006 0.000 2.257 3 Q HA 0.472 4.812 4.340 0.000 0.000 0.255 3 Q C -1.186 174.840 176.000 0.043 0.000 0.920 3 Q CA -0.457 55.364 55.803 0.029 0.000 0.927 3 Q CB 2.022 30.776 28.738 0.026 0.000 1.229 3 Q HN 0.623 nan 8.270 nan 0.000 0.433 4 L N 2.047 123.301 121.223 0.052 0.000 2.313 4 L HA 0.474 4.815 4.340 0.000 0.000 0.283 4 L C -0.443 176.475 176.870 0.080 0.000 1.013 4 L CA -0.527 54.347 54.840 0.056 0.000 0.816 4 L CB 2.007 44.081 42.059 0.024 0.000 1.236 4 L HN 0.564 nan 8.230 nan 0.000 0.419 5 T N 2.641 117.249 114.554 0.090 0.000 2.809 5 T HA 0.317 4.667 4.350 0.000 0.000 0.296 5 T C -0.289 174.486 174.700 0.125 0.000 1.015 5 T CA -0.471 61.688 62.100 0.099 0.000 0.954 5 T CB 1.243 70.161 68.868 0.083 0.000 0.950 5 T HN 0.475 nan 8.240 nan 0.000 0.450 6 Q N 2.019 121.902 119.800 0.139 0.000 2.230 6 Q HA 0.651 4.991 4.340 0.000 0.000 0.248 6 Q C -0.302 175.783 176.000 0.142 0.000 0.915 6 Q CA -0.574 55.335 55.803 0.177 0.000 0.900 6 Q CB 1.216 30.074 28.738 0.199 0.000 1.229 6 Q HN 0.818 nan 8.270 nan 0.000 0.439 7 S N 1.336 117.125 115.700 0.148 0.000 2.535 7 S HA 0.576 5.046 4.470 0.000 0.000 0.272 7 S C -2.896 171.754 174.600 0.083 0.000 1.149 7 S CA -1.295 56.965 58.200 0.100 0.000 0.888 7 S CB 1.911 65.160 63.200 0.082 0.000 1.110 7 S HN 0.373 nan 8.310 nan 0.000 0.463 8 P HA 0.377 nan 4.420 nan 0.000 0.276 8 P C 0.378 177.715 177.300 0.061 0.000 1.261 8 P CA -0.497 62.634 63.100 0.052 0.000 0.800 8 P CB 0.869 32.591 31.700 0.037 0.000 1.066 9 S N -0.947 114.784 115.700 0.052 0.000 2.406 9 S HA 0.005 4.475 4.470 0.000 0.000 0.228 9 S C 1.115 175.742 174.600 0.044 0.000 1.020 9 S CA 0.806 59.037 58.200 0.051 0.000 0.965 9 S CB -0.179 63.047 63.200 0.042 0.000 0.798 9 S HN 0.632 nan 8.310 nan 0.000 0.488 10 S N -0.106 115.618 115.700 0.040 0.000 2.549 10 S HA 0.731 5.201 4.470 0.000 0.000 0.280 10 S C -1.705 172.926 174.600 0.053 0.000 1.109 10 S CA -0.750 57.477 58.200 0.044 0.000 0.905 10 S CB 1.504 64.714 63.200 0.016 0.000 1.081 10 S HN 0.212 nan 8.310 nan 0.000 0.477 11 L N 3.509 124.780 121.223 0.081 0.000 2.482 11 L HA 0.801 5.142 4.340 0.000 0.000 0.263 11 L C -1.011 175.949 176.870 0.150 0.000 0.957 11 L CA -0.045 54.849 54.840 0.090 0.000 0.836 11 L CB 2.237 44.334 42.059 0.063 0.000 1.324 11 L HN 0.684 nan 8.230 nan 0.000 0.406 12 S N 3.259 119.058 115.700 0.166 0.000 2.472 12 S HA 1.031 5.501 4.470 0.000 0.000 0.303 12 S C -0.425 174.307 174.600 0.220 0.000 1.099 12 S CA 0.006 58.360 58.200 0.256 0.000 1.077 12 S CB 1.700 65.098 63.200 0.329 0.000 1.031 12 S HN 1.292 nan 8.310 nan 0.000 0.487 13 A N 2.135 125.129 122.820 0.289 0.000 2.568 13 A HA 0.918 5.238 4.320 0.000 0.000 0.291 13 A C -0.634 177.148 177.584 0.330 0.000 1.159 13 A CA -0.905 51.270 52.037 0.229 0.000 0.679 13 A CB 1.175 20.250 19.000 0.126 0.000 1.285 13 A HN 0.852 nan 8.150 nan 0.000 0.428 14 S N -0.785 115.051 115.700 0.226 0.000 2.600 14 S HA 0.594 5.064 4.470 0.000 0.000 0.300 14 S C -0.287 174.454 174.600 0.235 0.000 1.087 14 S CA -0.601 57.744 58.200 0.242 0.000 0.965 14 S CB 1.649 64.913 63.200 0.106 0.000 1.089 14 S HN 0.844 nan 8.310 nan 0.000 0.496 15 V N 2.052 122.133 119.914 0.279 0.000 2.720 15 V HA 0.310 4.430 4.120 0.000 0.000 0.307 15 V C 1.535 177.666 176.094 0.062 0.000 1.071 15 V CA 1.862 64.268 62.300 0.176 0.000 1.199 15 V CB 0.013 31.935 31.823 0.165 0.000 0.900 15 V HN 1.354 nan 8.190 nan 0.000 0.494 16 G N 3.265 112.067 108.800 0.004 0.000 2.199 16 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 16 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 16 G C 0.056 174.932 174.900 -0.040 0.000 0.982 16 G CA 0.155 45.242 45.100 -0.022 0.000 0.632 16 G HN 0.672 nan 8.290 nan 0.000 0.529 17 D N -0.082 120.295 120.400 -0.038 0.000 2.371 17 D HA 0.460 5.100 4.640 0.000 0.000 0.242 17 D C 0.631 176.873 176.300 -0.097 0.000 1.218 17 D CA -0.056 53.914 54.000 -0.050 0.000 0.945 17 D CB 0.599 41.385 40.800 -0.023 0.000 1.137 17 D HN 0.260 nan 8.370 nan 0.000 0.464 18 R N 1.830 122.275 120.500 -0.092 0.000 2.360 18 R HA 0.380 4.721 4.340 0.000 0.000 0.318 18 R C -0.904 175.325 176.300 -0.119 0.000 0.950 18 R CA -0.500 55.528 56.100 -0.119 0.000 0.837 18 R CB -0.184 30.057 30.300 -0.097 0.000 1.165 18 R HN 0.597 nan 8.270 nan 0.000 0.458 19 I N -0.052 120.421 120.570 -0.162 0.000 2.740 19 I HA 0.636 4.806 4.170 0.000 0.000 0.303 19 I C -0.943 175.059 176.117 -0.190 0.000 1.044 19 I CA -0.697 60.508 61.300 -0.158 0.000 1.064 19 I CB 2.815 40.711 38.000 -0.174 0.000 1.249 19 I HN 0.313 nan 8.210 nan 0.000 0.433 20 T N 5.681 120.138 114.554 -0.162 0.000 2.928 20 T HA 0.600 4.950 4.350 0.000 0.000 0.296 20 T C -0.495 174.111 174.700 -0.156 0.000 1.000 20 T CA -0.285 61.709 62.100 -0.177 0.000 0.989 20 T CB 1.414 70.208 68.868 -0.123 0.000 1.005 20 T HN 0.433 nan 8.240 nan 0.000 0.442 21 I N 2.945 123.379 120.570 -0.226 0.000 2.441 21 I HA 0.565 4.735 4.170 0.000 0.000 0.295 21 I C 0.640 176.733 176.117 -0.039 0.000 0.994 21 I CA -0.797 60.422 61.300 -0.135 0.000 1.144 21 I CB 2.165 40.050 38.000 -0.191 0.000 1.314 21 I HN 0.630 nan 8.210 nan 0.000 0.445 22 T N 2.621 117.258 114.554 0.138 0.000 2.932 22 T HA 0.587 4.937 4.350 0.000 0.000 0.289 22 T C -0.974 173.971 174.700 0.409 0.000 1.039 22 T CA -0.671 61.590 62.100 0.268 0.000 1.024 22 T CB 1.844 70.805 68.868 0.155 0.000 1.090 22 T HN 0.725 nan 8.240 nan 0.000 0.496 23 c N 3.135 122.010 118.600 0.459 0.000 2.446 23 c HA 0.707 5.277 4.570 0.000 0.000 0.329 23 c C -0.499 173.774 174.090 0.305 0.000 1.166 23 c CA -0.607 55.919 56.329 0.329 0.000 1.341 23 c CB 0.188 42.799 42.510 0.169 0.000 1.970 23 c HN 1.056 nan 8.230 nan 0.000 0.452 24 R N 3.767 124.389 120.500 0.203 0.000 2.445 24 R HA 0.719 5.059 4.340 0.000 0.000 0.308 24 R C -0.269 176.121 176.300 0.150 0.000 0.961 24 R CA -0.204 55.999 56.100 0.172 0.000 0.862 24 R CB 1.893 32.258 30.300 0.108 0.000 1.144 24 R HN 0.839 nan 8.270 nan 0.000 0.447 25 A N 1.105 124.029 122.820 0.174 0.000 2.312 25 A HA 0.245 4.565 4.320 0.000 0.000 0.326 25 A C 1.083 178.720 177.584 0.089 0.000 1.172 25 A CA -0.599 51.519 52.037 0.134 0.000 0.821 25 A CB 1.061 20.174 19.000 0.187 0.000 1.166 25 A HN 0.881 nan 8.150 nan 0.000 0.493 26 S N 0.846 116.580 115.700 0.056 0.000 2.465 26 S HA -0.061 4.410 4.470 0.000 0.000 0.241 26 S C 0.581 175.194 174.600 0.022 0.000 1.000 26 S CA 1.337 59.553 58.200 0.027 0.000 0.964 26 S CB -0.633 62.566 63.200 -0.001 0.000 0.763 26 S HN 1.039 nan 8.310 nan 0.000 0.512 27 Q N -1.581 118.249 119.800 0.050 0.000 2.756 27 Q HA 0.552 4.892 4.340 0.000 0.000 0.295 27 Q C -0.357 175.723 176.000 0.133 0.000 0.903 27 Q CA -0.938 54.904 55.803 0.065 0.000 0.768 27 Q CB 0.370 29.122 28.738 0.024 0.000 1.472 27 Q HN 0.122 nan 8.270 nan 0.000 0.416 28 G N 0.066 108.938 108.800 0.120 0.000 2.305 28 G HA2 0.338 4.298 3.960 0.000 0.000 0.243 28 G HA3 0.338 4.298 3.960 0.000 0.000 0.243 28 G C 0.506 175.443 174.900 0.062 0.000 1.288 28 G CA 0.217 45.368 45.100 0.086 0.000 0.901 28 G HN 1.028 nan 8.290 nan 0.000 0.516 29 V N 0.348 120.235 119.914 -0.044 0.000 2.991 29 V HA 0.357 4.477 4.120 0.000 0.000 0.355 29 V C 1.132 176.962 176.094 -0.440 0.000 1.384 29 V CA 0.763 62.869 62.300 -0.324 0.000 1.171 29 V CB -1.276 30.538 31.823 -0.014 0.000 1.190 29 V HN 1.623 nan 8.190 nan 0.000 0.540 30 T N -0.405 113.949 114.554 -0.333 0.000 14.016 30 T HA -0.401 3.950 4.350 0.000 0.000 0.419 30 T C 1.192 175.922 174.700 0.050 0.000 1.441 30 T CA 2.653 64.663 62.100 -0.149 0.000 2.336 30 T CB -2.291 66.466 68.868 -0.185 0.000 2.765 30 T HN 2.006 nan 8.240 nan 0.000 0.338 31 S N 1.159 116.878 115.700 0.032 0.000 2.593 31 S HA 0.657 5.128 4.470 0.000 0.000 0.236 31 S C 0.952 175.537 174.600 -0.025 0.000 0.991 31 S CA 0.379 58.630 58.200 0.086 0.000 0.963 31 S CB 0.281 63.517 63.200 0.060 0.000 0.865 31 S HN 1.572 nan 8.310 nan 0.000 0.488 32 A N 2.646 125.420 122.820 -0.078 0.000 3.026 32 A HA 0.570 4.890 4.320 0.000 0.000 0.272 32 A C -0.133 177.281 177.584 -0.284 0.000 1.782 32 A CA -0.236 51.718 52.037 -0.137 0.000 1.451 32 A CB -0.525 18.423 19.000 -0.087 0.000 1.081 32 A HN 0.595 nan 8.150 nan 0.000 0.611 33 L N 1.219 122.228 121.223 -0.356 0.000 2.436 33 L HA 0.803 5.143 4.340 0.000 0.000 0.268 33 L C -0.510 176.104 176.870 -0.428 0.000 0.974 33 L CA -0.090 54.409 54.840 -0.568 0.000 0.826 33 L CB 1.759 43.141 42.059 -1.129 0.000 1.291 33 L HN 0.464 nan 8.230 nan 0.000 0.406 34 A N 3.977 126.529 122.820 -0.447 0.000 2.380 34 A HA 0.832 5.152 4.320 0.000 0.000 0.315 34 A C -2.093 175.180 177.584 -0.518 0.000 1.101 34 A CA -0.494 51.318 52.037 -0.374 0.000 0.771 34 A CB 1.137 19.958 19.000 -0.298 0.000 1.287 34 A HN 0.717 nan 8.150 nan 0.000 0.436 35 W N 0.084 121.197 121.300 -0.312 0.000 2.702 35 W HA 0.679 5.339 4.660 0.000 0.000 0.331 35 W C -1.211 175.121 176.519 -0.312 0.000 1.049 35 W CA 0.031 57.297 57.345 -0.131 0.000 1.230 35 W CB 1.579 31.038 29.460 -0.001 0.000 1.408 35 W HN 0.619 nan 8.180 nan 0.000 0.492 36 Y N 1.116 121.685 120.300 0.449 0.000 2.576 36 Y HA 0.574 5.124 4.550 0.000 0.000 0.346 36 Y C -0.041 176.001 175.900 0.238 0.000 1.018 36 Y CA -1.737 56.536 58.100 0.287 0.000 1.050 36 Y CB 1.840 40.450 38.460 0.249 0.000 1.280 36 Y HN 0.227 nan 8.280 nan 0.000 0.474 37 R N 2.254 122.867 120.500 0.188 0.000 2.494 37 R HA 0.421 4.761 4.340 0.000 0.000 0.305 37 R C -1.555 174.696 176.300 -0.082 0.000 0.959 37 R CA -0.573 55.407 56.100 -0.199 0.000 0.864 37 R CB 1.724 31.890 30.300 -0.224 0.000 1.159 37 R HN 0.953 nan 8.270 nan 0.000 0.446 38 Q N 4.413 124.134 119.800 -0.133 0.000 2.309 38 Q HA 0.287 4.627 4.340 0.000 0.000 0.270 38 Q C -1.007 174.974 176.000 -0.032 0.000 1.023 38 Q CA -0.760 55.038 55.803 -0.009 0.000 0.758 38 Q CB 1.611 30.418 28.738 0.115 0.000 1.247 38 Q HN 0.463 nan 8.270 nan 0.000 0.455 39 K N 3.670 124.065 120.400 -0.008 0.000 2.118 39 K HA 0.387 4.707 4.320 0.000 0.000 0.264 39 K C -2.472 174.147 176.600 0.032 0.000 1.000 39 K CA -1.809 54.489 56.287 0.018 0.000 0.929 39 K CB 0.644 33.162 32.500 0.030 0.000 1.021 39 K HN 0.450 nan 8.250 nan 0.000 0.463 40 P HA -0.063 nan 4.420 nan 0.000 0.262 40 P C 0.471 177.791 177.300 0.033 0.000 1.182 40 P CA 0.857 63.984 63.100 0.045 0.000 0.761 40 P CB 0.268 32.000 31.700 0.054 0.000 0.795 41 G N 1.554 110.369 108.800 0.026 0.000 2.168 41 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 41 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 41 G C 0.226 175.132 174.900 0.010 0.000 0.997 41 G CA 0.193 45.303 45.100 0.016 0.000 0.708 41 G HN 0.595 nan 8.290 nan 0.000 0.520 42 S N 0.449 116.155 115.700 0.010 0.000 2.632 42 S HA 0.803 5.273 4.470 0.000 0.000 0.289 42 S C -2.445 172.151 174.600 -0.007 0.000 1.115 42 S CA -0.842 57.360 58.200 0.004 0.000 0.889 42 S CB 3.143 66.350 63.200 0.013 0.000 1.116 42 S HN 0.273 nan 8.310 nan 0.000 0.486 43 P HA 0.426 nan 4.420 nan 0.000 0.276 43 P C -2.894 174.396 177.300 -0.017 0.000 1.252 43 P CA -1.667 61.413 63.100 -0.032 0.000 0.802 43 P CB -0.759 30.924 31.700 -0.029 0.000 1.035 44 P HA 0.161 nan 4.420 nan 0.000 0.269 44 P C -0.510 176.849 177.300 0.099 0.000 1.215 44 P CA 0.239 63.347 63.100 0.013 0.000 0.780 44 P CB 0.361 31.974 31.700 -0.146 0.000 0.898 45 Q N 1.709 121.619 119.800 0.183 0.000 2.337 45 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 45 Q C -1.350 174.798 176.000 0.246 0.000 1.043 45 Q CA -1.066 54.836 55.803 0.164 0.000 0.794 45 Q CB 1.266 30.039 28.738 0.058 0.000 1.281 45 Q HN 0.254 nan 8.270 nan 0.000 0.446 46 L N 4.790 126.140 121.223 0.212 0.000 2.410 46 L HA 0.132 4.472 4.340 0.000 0.000 0.273 46 L C -0.476 176.361 176.870 -0.056 0.000 1.152 46 L CA 0.819 55.673 54.840 0.025 0.000 0.855 46 L CB 0.460 42.538 42.059 0.031 0.000 1.129 46 L HN 0.923 nan 8.230 nan 0.000 0.463 47 L N 4.762 125.916 121.223 -0.116 0.000 2.590 47 L HA 0.324 4.664 4.340 0.000 0.000 0.181 47 L C -0.110 176.752 176.870 -0.014 0.000 1.134 47 L CA -0.169 54.595 54.840 -0.126 0.000 0.850 47 L CB 0.068 42.018 42.059 -0.182 0.000 1.172 47 L HN 0.407 nan 8.230 nan 0.000 0.498 48 I N 0.155 120.747 120.570 0.037 0.000 2.509 48 I HA 0.287 4.457 4.170 0.000 0.000 0.293 48 I C -0.915 175.242 176.117 0.068 0.000 1.020 48 I CA -0.670 60.678 61.300 0.081 0.000 1.088 48 I CB 1.466 39.588 38.000 0.204 0.000 1.267 48 I HN 0.072 nan 8.210 nan 0.000 0.430 49 Y N 1.388 121.669 120.300 -0.033 0.000 2.524 49 Y HA 0.570 5.120 4.550 0.000 0.000 0.344 49 Y C 0.239 176.117 175.900 -0.037 0.000 1.012 49 Y CA -1.397 56.659 58.100 -0.073 0.000 1.068 49 Y CB 0.962 39.383 38.460 -0.065 0.000 1.249 49 Y HN 0.681 nan 8.280 nan 0.000 0.468 50 D N 1.769 122.197 120.400 0.047 0.000 2.708 50 D HA -0.258 4.382 4.640 0.000 0.000 0.236 50 D C 0.999 177.264 176.300 -0.059 0.000 1.146 50 D CA 1.906 55.896 54.000 -0.018 0.000 0.662 50 D CB -1.090 39.728 40.800 0.031 0.000 1.059 50 D HN 1.653 nan 8.370 nan 0.000 0.428 51 A N -1.250 121.545 122.820 -0.041 0.000 2.617 51 A HA -0.360 3.960 4.320 0.000 0.000 0.236 51 A C 1.734 179.395 177.584 0.128 0.000 0.551 51 A CA 2.939 55.031 52.037 0.091 0.000 1.144 51 A CB -2.076 17.058 19.000 0.223 0.000 1.384 51 A HN 1.571 nan 8.150 nan 0.000 0.694 52 S N -1.964 113.730 115.700 -0.009 0.000 2.817 52 S HA 0.522 4.993 4.470 0.000 0.000 0.262 52 S C 0.205 174.715 174.600 -0.149 0.000 1.051 52 S CA 0.952 59.135 58.200 -0.030 0.000 1.185 52 S CB 0.082 63.279 63.200 -0.005 0.000 1.152 52 S HN 1.073 nan 8.310 nan 0.000 0.653 53 S N 2.643 118.125 115.700 -0.364 0.000 2.523 53 S HA 0.518 4.988 4.470 0.000 0.000 0.275 53 S C -0.481 173.853 174.600 -0.442 0.000 1.281 53 S CA -0.476 57.373 58.200 -0.585 0.000 1.050 53 S CB 0.989 63.380 63.200 -1.349 0.000 0.937 53 S HN 0.511 nan 8.310 nan 0.000 0.492 54 L N 3.772 124.897 121.223 -0.162 0.000 2.313 54 L HA 0.362 4.702 4.340 0.000 0.000 0.282 54 L C 0.206 177.166 176.870 0.149 0.000 1.092 54 L CA -0.290 54.554 54.840 0.007 0.000 0.831 54 L CB 0.439 42.521 42.059 0.038 0.000 1.159 54 L HN 0.593 nan 8.230 nan 0.000 0.442 55 E N 3.262 123.589 120.200 0.211 0.000 2.415 55 E HA 0.045 4.395 4.350 0.000 0.000 0.263 55 E C -0.130 176.552 176.600 0.138 0.000 0.995 55 E CA 0.424 56.974 56.400 0.250 0.000 0.915 55 E CB 0.648 30.437 29.700 0.149 0.000 0.951 55 E HN 0.645 nan 8.360 nan 0.000 0.449 56 S N 3.327 119.098 115.700 0.119 0.000 2.563 56 S HA 0.301 4.771 4.470 0.000 0.000 0.294 56 S C 1.140 175.773 174.600 0.055 0.000 1.279 56 S CA 1.062 59.307 58.200 0.075 0.000 1.069 56 S CB -0.363 62.867 63.200 0.051 0.000 0.828 56 S HN 1.064 nan 8.310 nan 0.000 0.497 57 G N 2.800 111.632 108.800 0.054 0.000 2.199 57 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 57 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 57 G C 0.071 175.004 174.900 0.054 0.000 0.982 57 G CA 0.084 45.212 45.100 0.047 0.000 0.632 57 G HN 1.000 nan 8.290 nan 0.000 0.529 58 V N 2.261 122.211 119.914 0.061 0.000 2.465 58 V HA 0.466 4.586 4.120 0.000 0.000 0.279 58 V C -1.308 174.871 176.094 0.143 0.000 1.045 58 V CA -1.460 60.880 62.300 0.066 0.000 0.938 58 V CB 1.365 33.194 31.823 0.010 0.000 0.986 58 V HN 0.130 nan 8.190 nan 0.000 0.467 59 P HA 0.044 nan 4.420 nan 0.000 0.265 59 P C 0.760 178.196 177.300 0.226 0.000 1.187 59 P CA 0.300 63.538 63.100 0.229 0.000 0.766 59 P CB 0.435 32.307 31.700 0.287 0.000 0.820 60 S N 2.306 118.069 115.700 0.105 0.000 2.469 60 S HA -0.180 4.290 4.470 0.000 0.000 0.238 60 S C 1.567 176.171 174.600 0.007 0.000 0.998 60 S CA 1.013 59.249 58.200 0.059 0.000 0.957 60 S CB -0.554 62.660 63.200 0.023 0.000 0.764 60 S HN 0.593 nan 8.310 nan 0.000 0.514 61 R N 0.533 120.996 120.500 -0.062 0.000 2.237 61 R HA 0.029 4.369 4.340 0.000 0.000 0.219 61 R C -0.286 175.802 176.300 -0.353 0.000 1.080 61 R CA 0.666 56.620 56.100 -0.245 0.000 0.995 61 R CB -0.526 29.549 30.300 -0.374 0.000 0.875 61 R HN 0.273 nan 8.270 nan 0.000 0.462 62 F N 1.748 121.666 119.950 -0.053 0.000 2.394 62 F HA 0.340 4.867 4.527 0.000 0.000 0.340 62 F C 0.502 176.253 175.800 -0.081 0.000 1.105 62 F CA -0.389 57.565 58.000 -0.077 0.000 1.124 62 F CB 1.695 40.671 39.000 -0.040 0.000 1.145 62 F HN 0.087 nan 8.300 nan 0.000 0.505 63 S N 1.505 117.232 115.700 0.046 0.000 2.579 63 S HA 0.928 5.398 4.470 0.000 0.000 0.272 63 S C -0.829 173.734 174.600 -0.062 0.000 1.141 63 S CA -0.687 57.508 58.200 -0.008 0.000 0.843 63 S CB 1.798 64.976 63.200 -0.038 0.000 1.122 63 S HN 0.988 nan 8.310 nan 0.000 0.468 64 G N -0.072 108.711 108.800 -0.028 0.000 2.619 64 G HA2 0.748 4.708 3.960 0.000 0.000 0.296 64 G HA3 0.748 4.708 3.960 0.000 0.000 0.296 64 G C -1.136 173.800 174.900 0.060 0.000 1.334 64 G CA -0.498 44.602 45.100 -0.000 0.000 0.934 64 G HN 1.276 nan 8.290 nan 0.000 0.476 65 S N -0.947 114.829 115.700 0.128 0.000 2.596 65 S HA 0.921 5.391 4.470 0.000 0.000 0.270 65 S C -0.214 174.494 174.600 0.180 0.000 1.155 65 S CA 0.761 59.027 58.200 0.110 0.000 0.827 65 S CB 1.514 64.731 63.200 0.029 0.000 1.130 65 S HN 2.689 nan 8.310 nan 0.000 0.467 66 G N 0.824 109.661 108.800 0.062 0.000 2.406 66 G HA2 0.402 4.363 3.960 0.000 0.000 0.680 66 G HA3 0.402 4.363 3.960 0.000 0.000 0.680 66 G C -0.719 174.098 174.900 -0.138 0.000 1.338 66 G CA -0.019 44.986 45.100 -0.158 0.000 0.941 66 G HN 1.698 nan 8.290 nan 0.000 0.633 67 S N -0.215 115.215 115.700 -0.451 0.000 2.586 67 S HA 0.757 5.227 4.470 0.000 0.000 0.296 67 S C 0.691 175.137 174.600 -0.255 0.000 1.120 67 S CA 1.372 59.488 58.200 -0.140 0.000 0.927 67 S CB 0.667 63.852 63.200 -0.027 0.000 1.114 67 S HN 3.015 nan 8.310 nan 0.000 0.453 68 G N 3.360 112.119 108.800 -0.067 0.000 2.979 68 G HA2 -0.193 3.767 3.960 0.000 0.000 0.238 68 G HA3 -0.193 3.767 3.960 0.000 0.000 0.238 68 G C 0.742 175.648 174.900 0.011 0.000 1.805 68 G CA 0.897 45.962 45.100 -0.058 0.000 1.389 68 G HN 1.908 nan 8.290 nan 0.000 0.517 69 T N -1.710 112.759 114.554 -0.141 0.000 2.986 69 T HA 0.499 4.849 4.350 0.000 0.000 0.264 69 T C 0.158 174.808 174.700 -0.084 0.000 0.964 69 T CA 0.882 62.985 62.100 0.005 0.000 0.895 69 T CB 1.027 69.903 68.868 0.013 0.000 1.163 69 T HN 0.466 nan 8.240 nan 0.000 0.517 70 E N 0.960 120.891 120.200 -0.448 0.000 2.199 70 E HA 0.628 4.978 4.350 0.000 0.000 0.265 70 E C -1.657 174.533 176.600 -0.682 0.000 0.882 70 E CA -0.522 55.683 56.400 -0.325 0.000 0.759 70 E CB 1.961 31.546 29.700 -0.191 0.000 1.148 70 E HN 0.344 nan 8.360 nan 0.000 0.412 71 F N 0.106 120.135 119.950 0.132 0.000 2.588 71 F HA 0.417 4.944 4.527 0.000 0.000 0.310 71 F C 0.348 176.338 175.800 0.317 0.000 1.082 71 F CA -0.768 57.366 58.000 0.224 0.000 0.929 71 F CB 2.226 41.384 39.000 0.265 0.000 1.254 71 F HN 0.190 nan 8.300 nan 0.000 0.455 72 T N 0.258 115.060 114.554 0.414 0.000 2.909 72 T HA 0.765 5.115 4.350 0.000 0.000 0.299 72 T C -1.757 172.841 174.700 -0.170 0.000 1.073 72 T CA -0.769 61.412 62.100 0.134 0.000 0.999 72 T CB 1.926 70.800 68.868 0.009 0.000 1.098 72 T HN 0.630 nan 8.240 nan 0.000 0.477 73 L N 1.620 122.451 121.223 -0.653 0.000 2.341 73 L HA 0.814 5.154 4.340 0.000 0.000 0.278 73 L C -0.747 175.819 176.870 -0.507 0.000 1.005 73 L CA 0.060 54.344 54.840 -0.927 0.000 0.818 73 L CB 2.121 43.110 42.059 -1.782 0.000 1.259 73 L HN 0.979 nan 8.230 nan 0.000 0.418 74 T N 6.155 120.506 114.554 -0.338 0.000 2.861 74 T HA 0.602 4.952 4.350 0.000 0.000 0.287 74 T C -0.444 174.098 174.700 -0.264 0.000 1.003 74 T CA -0.176 61.767 62.100 -0.263 0.000 0.977 74 T CB 1.208 69.965 68.868 -0.184 0.000 0.996 74 T HN 0.448 nan 8.240 nan 0.000 0.448 75 I N 3.175 123.555 120.570 -0.317 0.000 2.405 75 I HA 0.166 4.336 4.170 0.000 0.000 0.280 75 I C 1.699 177.621 176.117 -0.325 0.000 1.027 75 I CA -0.533 60.506 61.300 -0.435 0.000 1.161 75 I CB 1.570 39.262 38.000 -0.513 0.000 1.300 75 I HN 0.808 nan 8.210 nan 0.000 0.463 76 S N 3.445 118.974 115.700 -0.284 0.000 2.359 76 S HA -0.129 4.341 4.470 0.000 0.000 0.223 76 S C 0.916 175.405 174.600 -0.184 0.000 1.039 76 S CA 1.216 59.298 58.200 -0.197 0.000 1.042 76 S CB -0.319 62.786 63.200 -0.159 0.000 0.915 76 S HN 0.602 nan 8.310 nan 0.000 0.439 77 T N 2.771 117.195 114.554 -0.215 0.000 2.892 77 T HA 0.526 4.876 4.350 0.000 0.000 0.311 77 T C -0.840 173.735 174.700 -0.208 0.000 1.033 77 T CA -0.635 61.363 62.100 -0.170 0.000 0.991 77 T CB 1.355 70.150 68.868 -0.122 0.000 0.981 77 T HN 0.226 nan 8.240 nan 0.000 0.457 78 L N 4.461 125.565 121.223 -0.199 0.000 2.559 78 L HA 0.247 4.587 4.340 0.000 0.000 0.274 78 L C 0.481 177.256 176.870 -0.159 0.000 1.205 78 L CA 0.782 55.477 54.840 -0.241 0.000 0.907 78 L CB 0.004 41.905 42.059 -0.265 0.000 1.153 78 L HN 0.427 nan 8.230 nan 0.000 0.490 79 R N 6.510 126.918 120.500 -0.154 0.000 2.787 79 R HA 0.408 4.749 4.340 0.000 0.000 0.271 79 R C -1.696 174.629 176.300 0.041 0.000 0.993 79 R CA -1.880 54.203 56.100 -0.027 0.000 0.993 79 R CB 0.900 31.201 30.300 0.001 0.000 1.155 79 R HN 0.390 nan 8.270 nan 0.000 0.486 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.564 178.063 177.300 0.330 0.000 1.150 80 P CA 1.515 64.826 63.100 0.353 0.000 0.843 80 P CB 0.254 32.080 31.700 0.210 0.000 0.787 81 E N -0.367 119.947 120.200 0.190 0.000 2.516 81 E HA -0.100 4.250 4.350 0.000 0.000 0.199 81 E C 0.564 177.268 176.600 0.173 0.000 1.069 81 E CA 0.619 57.122 56.400 0.173 0.000 0.876 81 E CB -0.813 28.967 29.700 0.133 0.000 0.843 81 E HN 0.292 nan 8.360 nan 0.000 0.530 82 D N 0.283 120.754 120.400 0.118 0.000 2.350 82 D HA 0.062 4.702 4.640 0.000 0.000 0.213 82 D C -0.374 175.950 176.300 0.040 0.000 1.031 82 D CA 0.004 54.071 54.000 0.110 0.000 0.861 82 D CB -0.169 40.635 40.800 0.006 0.000 0.926 82 D HN 0.130 nan 8.370 nan 0.000 0.520 83 F N 1.366 121.422 119.950 0.177 0.000 2.462 83 F HA 0.435 4.962 4.527 0.000 0.000 0.360 83 F C 0.945 176.823 175.800 0.130 0.000 1.134 83 F CA -0.244 57.855 58.000 0.166 0.000 1.148 83 F CB 0.576 39.646 39.000 0.117 0.000 1.147 83 F HN -0.150 nan 8.300 nan 0.000 0.550 84 A N 1.817 124.782 122.820 0.243 0.000 2.809 84 A HA 0.756 5.076 4.320 0.000 0.000 0.310 84 A C -0.931 176.653 177.584 0.001 0.000 1.138 84 A CA -0.832 51.243 52.037 0.063 0.000 0.610 84 A CB 0.643 19.584 19.000 -0.100 0.000 1.432 84 A HN 0.291 nan 8.150 nan 0.000 0.597 85 T N 0.693 115.157 114.554 -0.151 0.000 2.823 85 T HA 0.664 5.014 4.350 0.000 0.000 0.279 85 T C -1.517 172.960 174.700 -0.372 0.000 0.998 85 T CA 0.217 62.222 62.100 -0.157 0.000 0.994 85 T CB 0.546 69.339 68.868 -0.125 0.000 0.960 85 T HN 0.356 nan 8.240 nan 0.000 0.448 86 Y N 1.227 121.457 120.300 -0.118 0.000 2.429 86 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 86 Y C -0.597 175.266 175.900 -0.062 0.000 1.004 86 Y CA -1.065 57.066 58.100 0.052 0.000 1.075 86 Y CB 1.400 39.955 38.460 0.158 0.000 1.214 86 Y HN 0.591 nan 8.280 nan 0.000 0.455 87 Y N 0.727 121.331 120.300 0.507 0.000 2.512 87 Y HA 0.588 5.138 4.550 0.000 0.000 0.348 87 Y C -0.209 175.929 175.900 0.397 0.000 0.990 87 Y CA -1.367 56.985 58.100 0.420 0.000 1.033 87 Y CB 1.632 40.284 38.460 0.321 0.000 1.259 87 Y HN 0.757 nan 8.280 nan 0.000 0.461 88 c N 0.869 119.604 118.600 0.225 0.000 2.399 88 c HA 0.863 5.433 4.570 0.000 0.000 0.348 88 c C -0.679 173.348 174.090 -0.105 0.000 1.183 88 c CA -0.728 55.374 56.329 -0.379 0.000 2.023 88 c CB 1.276 43.172 42.510 -1.023 0.000 2.361 88 c HN 0.910 nan 8.230 nan 0.000 0.521 89 Q N 1.221 120.842 119.800 -0.299 0.000 2.309 89 Q HA 0.520 4.860 4.340 0.000 0.000 0.273 89 Q C -1.575 174.159 176.000 -0.443 0.000 1.040 89 Q CA -0.137 55.400 55.803 -0.442 0.000 0.834 89 Q CB 2.098 30.465 28.738 -0.618 0.000 1.345 89 Q HN 0.927 nan 8.270 nan 0.000 0.414 90 Q N 2.578 122.138 119.800 -0.401 0.000 2.282 90 Q HA 0.516 4.856 4.340 0.000 0.000 0.260 90 Q C -1.199 174.579 176.000 -0.370 0.000 0.964 90 Q CA -0.452 55.151 55.803 -0.334 0.000 0.880 90 Q CB 1.545 30.169 28.738 -0.190 0.000 1.286 90 Q HN 0.661 nan 8.270 nan 0.000 0.445 91 L N 1.751 122.718 121.223 -0.426 0.000 3.218 91 L HA 0.263 4.603 4.340 0.000 0.000 0.279 91 L C 0.938 177.535 176.870 -0.454 0.000 1.287 91 L CA -0.011 54.381 54.840 -0.746 0.000 1.024 91 L CB -0.110 41.481 42.059 -0.779 0.000 1.409 91 L HN 0.937 nan 8.230 nan 0.000 0.580 92 H N -0.405 118.445 119.070 -0.366 0.000 2.486 92 H HA 0.252 4.808 4.556 0.000 0.000 0.287 92 H C -0.169 174.809 175.328 -0.583 0.000 1.010 92 H CA 0.569 56.345 56.048 -0.454 0.000 1.324 92 H CB 0.551 30.029 29.762 -0.472 0.000 1.446 92 H HN 0.198 nan 8.280 nan 0.000 0.537 93 F N -0.252 119.636 119.950 -0.104 0.000 2.561 93 F HA 0.300 4.827 4.527 0.000 0.000 0.321 93 F C -0.755 175.021 175.800 -0.039 0.000 1.065 93 F CA -1.109 56.831 58.000 -0.099 0.000 0.934 93 F CB 1.183 40.204 39.000 0.035 0.000 1.215 93 F HN -0.142 nan 8.300 nan 0.000 0.471 94 Y N 2.212 122.676 120.300 0.274 0.000 2.334 94 Y HA 0.415 4.965 4.550 0.000 0.000 0.328 94 Y C -1.831 174.134 175.900 0.108 0.000 1.130 94 Y CA -2.549 55.623 58.100 0.119 0.000 1.163 94 Y CB 0.303 38.770 38.460 0.011 0.000 1.207 94 Y HN 0.260 nan 8.280 nan 0.000 0.471 95 P HA 0.183 nan 4.420 nan 0.000 0.281 95 P C -0.985 176.459 177.300 0.240 0.000 1.249 95 P CA -0.395 62.828 63.100 0.204 0.000 0.810 95 P CB 0.899 32.662 31.700 0.106 0.000 1.008 96 H N 0.244 119.391 119.070 0.128 0.000 2.815 96 H HA 0.269 4.825 4.556 0.000 0.000 0.350 96 H C 0.605 175.896 175.328 -0.062 0.000 1.080 96 H CA -0.134 55.899 56.048 -0.025 0.000 1.433 96 H CB 0.581 30.299 29.762 -0.072 0.000 1.432 96 H HN 0.482 nan 8.280 nan 0.000 0.592 97 T N 0.447 114.980 114.554 -0.035 0.000 2.906 97 T HA 0.523 4.873 4.350 0.000 0.000 0.295 97 T C -0.748 173.826 174.700 -0.209 0.000 1.061 97 T CA -0.935 61.153 62.100 -0.021 0.000 1.000 97 T CB 1.396 70.293 68.868 0.049 0.000 1.103 97 T HN 0.237 nan 8.240 nan 0.000 0.486 98 F N 0.146 120.104 119.950 0.014 0.000 2.523 98 F HA 0.721 5.248 4.527 0.000 0.000 0.329 98 F C 1.224 177.061 175.800 0.060 0.000 1.061 98 F CA -0.562 57.446 58.000 0.013 0.000 0.967 98 F CB 1.587 40.559 39.000 -0.047 0.000 1.218 98 F HN 1.004 nan 8.300 nan 0.000 0.480 99 G N -0.140 108.842 108.800 0.305 0.000 2.580 99 G HA2 0.389 4.349 3.960 0.000 0.000 0.278 99 G HA3 0.389 4.349 3.960 0.000 0.000 0.278 99 G C 0.936 176.038 174.900 0.338 0.000 1.212 99 G CA -0.285 44.961 45.100 0.243 0.000 0.939 99 G HN 0.923 nan 8.290 nan 0.000 0.513 100 G N -1.436 107.511 108.800 0.245 0.000 2.679 100 G HA2 0.459 4.419 3.960 0.000 0.000 0.212 100 G HA3 0.459 4.419 3.960 0.000 0.000 0.212 100 G C 1.004 176.049 174.900 0.243 0.000 1.137 100 G CA 0.989 46.232 45.100 0.238 0.000 0.787 100 G HN 1.971 nan 8.290 nan 0.000 0.534 101 G N -1.921 106.968 108.800 0.149 0.000 2.690 101 G HA2 0.148 4.108 3.960 0.000 0.000 0.686 101 G HA3 0.148 4.108 3.960 0.000 0.000 0.686 101 G C -0.587 174.251 174.900 -0.103 0.000 1.277 101 G CA -0.340 44.578 45.100 -0.304 0.000 0.799 101 G HN 0.656 nan 8.290 nan 0.000 0.613 102 T N 1.404 115.897 114.554 -0.101 0.000 2.965 102 T HA 0.581 4.931 4.350 0.000 0.000 0.306 102 T C 0.449 175.198 174.700 0.082 0.000 0.991 102 T CA -0.558 61.570 62.100 0.046 0.000 1.001 102 T CB 0.838 69.779 68.868 0.122 0.000 0.984 102 T HN 0.904 nan 8.240 nan 0.000 0.446 103 R N 1.702 122.244 120.500 0.071 0.000 2.357 103 R HA 0.700 5.041 4.340 0.000 0.000 0.296 103 R C -1.170 175.234 176.300 0.174 0.000 1.052 103 R CA -0.646 55.522 56.100 0.114 0.000 0.988 103 R CB 0.676 31.028 30.300 0.086 0.000 1.025 103 R HN 0.281 nan 8.270 nan 0.000 0.469 104 V N 4.269 124.333 119.914 0.249 0.000 2.350 104 V HA 0.186 4.306 4.120 0.000 0.000 0.285 104 V C -0.717 175.642 176.094 0.442 0.000 1.014 104 V CA -0.767 61.709 62.300 0.293 0.000 0.831 104 V CB 0.984 32.963 31.823 0.260 0.000 1.000 104 V HN 1.001 nan 8.190 nan 0.000 0.433 105 D N 3.735 124.396 120.400 0.435 0.000 2.374 105 D HA 0.452 5.092 4.640 0.000 0.000 0.239 105 D C -0.270 176.240 176.300 0.349 0.000 0.991 105 D CA -0.851 53.402 54.000 0.422 0.000 0.960 105 D CB 1.978 43.010 40.800 0.386 0.000 1.284 105 D HN 0.177 nan 8.370 nan 0.000 0.512 106 V N 1.180 121.020 119.914 -0.124 0.000 2.485 106 V HA 0.133 4.253 4.120 0.000 0.000 0.287 106 V C 1.104 177.164 176.094 -0.056 0.000 1.022 106 V CA -0.233 61.854 62.300 -0.355 0.000 1.067 106 V CB -0.514 30.934 31.823 -0.625 0.000 0.967 106 V HN 0.586 nan 8.190 nan 0.000 0.479 107 R N 6.297 126.813 120.500 0.027 0.000 2.560 107 R HA 0.787 5.128 4.340 0.000 0.000 0.270 107 R C -0.043 176.071 176.300 -0.309 0.000 1.074 107 R CA -0.728 55.354 56.100 -0.031 0.000 1.140 107 R CB 1.044 31.427 30.300 0.140 0.000 1.073 107 R HN 0.848 nan 8.270 nan 0.000 0.527 108 R N -0.895 119.280 120.500 -0.541 0.000 2.756 108 R HA 0.271 4.612 4.340 0.000 0.000 0.273 108 R C -1.256 174.899 176.300 -0.241 0.000 1.030 108 R CA -0.775 55.080 56.100 -0.409 0.000 0.887 108 R CB 0.291 30.281 30.300 -0.517 0.000 1.274 108 R HN 0.776 nan 8.270 nan 0.000 0.461 109 T N -0.486 113.996 114.554 -0.120 0.000 2.930 109 T HA 0.254 4.604 4.350 0.000 0.000 0.306 109 T C 0.795 175.541 174.700 0.077 0.000 1.045 109 T CA -0.743 61.354 62.100 -0.004 0.000 1.134 109 T CB 0.760 69.628 68.868 0.000 0.000 0.961 109 T HN 0.352 nan 8.240 nan 0.000 0.545 110 V N 1.981 121.991 119.914 0.160 0.000 2.928 110 V HA 0.393 4.513 4.120 0.000 0.000 0.307 110 V C 0.796 177.027 176.094 0.228 0.000 1.105 110 V CA 0.479 62.932 62.300 0.255 0.000 1.223 110 V CB 0.002 31.929 31.823 0.173 0.000 0.930 110 V HN 1.322 nan 8.190 nan 0.000 0.499 111 A N 3.776 126.793 122.820 0.328 0.000 2.497 111 A HA 0.761 5.081 4.320 0.000 0.000 0.280 111 A C -0.140 177.613 177.584 0.282 0.000 1.065 111 A CA -0.013 52.173 52.037 0.247 0.000 0.781 111 A CB 0.912 20.030 19.000 0.197 0.000 1.289 111 A HN 1.481 nan 8.150 nan 0.000 0.415 112 A N 4.228 127.168 122.820 0.201 0.000 2.466 112 A HA 0.668 4.988 4.320 0.000 0.000 0.238 112 A C -2.089 175.499 177.584 0.006 0.000 1.074 112 A CA -0.833 51.278 52.037 0.124 0.000 0.774 112 A CB -0.301 18.752 19.000 0.089 0.000 1.015 112 A HN 0.591 nan 8.150 nan 0.000 0.498 113 P HA 0.256 nan 4.420 nan 0.000 0.281 113 P C -0.677 176.537 177.300 -0.144 0.000 1.249 113 P CA -0.352 62.694 63.100 -0.090 0.000 0.810 113 P CB 1.237 32.747 31.700 -0.317 0.000 1.008 114 S N 0.793 116.399 115.700 -0.156 0.000 2.465 114 S HA 0.290 4.760 4.470 0.000 0.000 0.279 114 S C 0.149 174.378 174.600 -0.619 0.000 1.201 114 S CA -0.534 57.437 58.200 -0.382 0.000 1.053 114 S CB 0.283 63.269 63.200 -0.358 0.000 0.953 114 S HN 0.193 nan 8.310 nan 0.000 0.488 115 V N 5.177 124.714 119.914 -0.627 0.000 2.370 115 V HA 0.513 4.633 4.120 0.000 0.000 0.279 115 V C -0.638 175.094 176.094 -0.604 0.000 1.029 115 V CA -0.459 61.542 62.300 -0.499 0.000 0.870 115 V CB 0.147 31.799 31.823 -0.286 0.000 0.984 115 V HN 0.754 nan 8.190 nan 0.000 0.451 116 F N 4.558 124.475 119.950 -0.055 0.000 2.546 116 F HA 0.691 5.218 4.527 0.000 0.000 0.320 116 F C -0.113 175.559 175.800 -0.212 0.000 1.076 116 F CA -0.740 57.155 58.000 -0.175 0.000 0.928 116 F CB 2.156 41.025 39.000 -0.219 0.000 1.189 116 F HN 0.333 nan 8.300 nan 0.000 0.465 117 I N 2.174 122.669 120.570 -0.125 0.000 2.608 117 I HA 0.551 4.721 4.170 0.000 0.000 0.295 117 I C -1.765 174.175 176.117 -0.295 0.000 1.049 117 I CA -0.774 60.522 61.300 -0.007 0.000 1.063 117 I CB 1.748 39.892 38.000 0.240 0.000 1.248 117 I HN 0.459 nan 8.210 nan 0.000 0.424 118 F N 7.696 127.766 119.950 0.200 0.000 2.496 118 F HA 0.504 5.032 4.527 0.001 0.000 0.341 118 F C -2.159 173.606 175.800 -0.058 0.000 1.134 118 F CA -2.035 55.986 58.000 0.036 0.000 0.968 118 F CB 1.256 40.278 39.000 0.036 0.000 1.205 118 F HN 0.231 nan 8.300 nan 0.000 0.436 119 P HA 0.155 nan 4.420 nan 0.000 0.272 119 P C -2.549 174.648 177.300 -0.172 0.000 1.240 119 P CA -1.257 61.602 63.100 -0.403 0.000 0.791 119 P CB 0.120 31.222 31.700 -0.998 0.000 0.978 120 P HA -0.001 nan 4.420 nan 0.000 0.270 120 P C 0.021 177.223 177.300 -0.164 0.000 1.223 120 P CA 0.156 63.110 63.100 -0.243 0.000 0.785 120 P CB 0.288 31.712 31.700 -0.459 0.000 0.923 121 S N 0.302 115.926 115.700 -0.126 0.000 2.584 121 S HA 0.135 4.605 4.470 0.000 0.000 0.273 121 S C 0.827 175.383 174.600 -0.073 0.000 1.311 121 S CA -0.469 57.679 58.200 -0.085 0.000 1.034 121 S CB 0.454 63.609 63.200 -0.075 0.000 0.939 121 S HN 0.307 nan 8.310 nan 0.000 0.513 122 D N 1.810 122.183 120.400 -0.046 0.000 2.182 122 D HA -0.092 4.548 4.640 0.000 0.000 0.201 122 D C 1.626 177.908 176.300 -0.031 0.000 0.986 122 D CA 1.469 55.453 54.000 -0.027 0.000 0.847 122 D CB -0.237 40.555 40.800 -0.014 0.000 0.942 122 D HN 0.748 nan 8.370 nan 0.000 0.467 123 E N 0.587 120.764 120.200 -0.038 0.000 2.038 123 E HA -0.190 4.160 4.350 0.000 0.000 0.195 123 E C 2.021 178.595 176.600 -0.043 0.000 1.000 123 E CA 0.964 57.342 56.400 -0.037 0.000 0.803 123 E CB -0.220 29.456 29.700 -0.040 0.000 0.750 123 E HN 0.336 nan 8.360 nan 0.000 0.448 124 Q N 0.197 119.961 119.800 -0.060 0.000 2.046 124 Q HA -0.129 4.212 4.340 0.000 0.000 0.200 124 Q C 2.199 178.159 176.000 -0.066 0.000 0.975 124 Q CA 1.001 56.762 55.803 -0.069 0.000 0.836 124 Q CB -0.104 28.577 28.738 -0.096 0.000 0.896 124 Q HN 0.288 nan 8.270 nan 0.000 0.428 125 L N 0.615 121.794 121.223 -0.073 0.000 2.081 125 L HA -0.250 4.090 4.340 0.000 0.000 0.212 125 L C 2.428 179.288 176.870 -0.017 0.000 1.080 125 L CA 1.490 56.301 54.840 -0.047 0.000 0.754 125 L CB -0.380 41.666 42.059 -0.021 0.000 0.893 125 L HN 0.185 nan 8.230 nan 0.000 0.433 126 K N -0.238 120.151 120.400 -0.017 0.000 2.211 126 K HA -0.106 4.214 4.320 0.000 0.000 0.203 126 K C 2.142 178.735 176.600 -0.012 0.000 1.050 126 K CA 1.508 57.789 56.287 -0.009 0.000 0.945 126 K CB -0.083 32.411 32.500 -0.010 0.000 0.732 126 K HN 0.400 nan 8.250 nan 0.000 0.451 127 S N -1.011 114.677 115.700 -0.020 0.000 2.562 127 S HA 0.101 4.571 4.470 0.000 0.000 0.221 127 S C 1.396 175.986 174.600 -0.016 0.000 0.975 127 S CA 0.491 58.679 58.200 -0.019 0.000 0.918 127 S CB 0.472 63.656 63.200 -0.027 0.000 0.772 127 S HN 0.425 nan 8.310 nan 0.000 0.531 128 G N 0.652 109.444 108.800 -0.014 0.000 2.218 128 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 128 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 128 G C 0.212 175.106 174.900 -0.011 0.000 0.994 128 G CA 0.129 45.225 45.100 -0.006 0.000 0.637 128 G HN 1.261 nan 8.290 nan 0.000 0.505 129 T N -2.047 112.487 114.554 -0.034 0.000 2.930 129 T HA 0.895 5.245 4.350 0.000 0.000 0.290 129 T C -0.435 174.199 174.700 -0.110 0.000 1.052 129 T CA 0.255 62.324 62.100 -0.052 0.000 1.017 129 T CB 2.405 71.242 68.868 -0.051 0.000 1.137 129 T HN 1.835 nan 8.240 nan 0.000 0.511 130 A N 1.465 124.191 122.820 -0.157 0.000 2.375 130 A HA 0.694 5.014 4.320 0.000 0.000 0.291 130 A C -0.283 177.122 177.584 -0.298 0.000 1.160 130 A CA -0.755 51.081 52.037 -0.334 0.000 0.747 130 A CB 1.165 19.811 19.000 -0.591 0.000 1.170 130 A HN 0.761 nan 8.150 nan 0.000 0.458 131 S N 1.080 116.620 115.700 -0.266 0.000 2.449 131 S HA 0.583 5.053 4.470 0.000 0.000 0.310 131 S C -0.265 174.216 174.600 -0.199 0.000 1.096 131 S CA -0.464 57.613 58.200 -0.205 0.000 1.095 131 S CB 1.413 64.534 63.200 -0.132 0.000 1.007 131 S HN 0.606 nan 8.310 nan 0.000 0.474 132 V N 4.013 123.803 119.914 -0.207 0.000 2.398 132 V HA 0.502 4.622 4.120 0.000 0.000 0.286 132 V C -0.257 175.862 176.094 0.041 0.000 1.026 132 V CA -0.653 61.604 62.300 -0.071 0.000 0.868 132 V CB 1.598 33.370 31.823 -0.084 0.000 0.982 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 3.828 123.923 119.914 0.302 0.000 2.513 133 V HA 0.435 4.555 4.120 0.000 0.000 0.299 133 V C -0.204 176.279 176.094 0.649 0.000 1.035 133 V CA -0.485 62.083 62.300 0.447 0.000 0.889 133 V CB 1.813 33.831 31.823 0.325 0.000 0.988 133 V HN 1.020 nan 8.190 nan 0.000 0.440 134 c N 6.848 125.828 118.600 0.634 0.000 2.345 134 c HA 0.816 5.386 4.570 0.000 0.000 0.323 134 c C -0.660 173.616 174.090 0.309 0.000 1.276 134 c CA -0.586 55.971 56.329 0.381 0.000 1.543 134 c CB 0.436 42.982 42.510 0.060 0.000 2.211 134 c HN 0.845 nan 8.230 nan 0.000 0.493 135 L N 6.583 127.984 121.223 0.297 0.000 2.341 135 L HA 0.779 5.120 4.340 0.000 0.000 0.278 135 L C -1.321 175.648 176.870 0.165 0.000 1.005 135 L CA -0.192 54.834 54.840 0.310 0.000 0.818 135 L CB 1.494 43.866 42.059 0.522 0.000 1.259 135 L HN 0.599 nan 8.230 nan 0.000 0.418 136 L N 5.616 126.925 121.223 0.144 0.000 2.295 136 L HA 0.491 4.831 4.340 0.000 0.000 0.281 136 L C -0.026 177.012 176.870 0.281 0.000 1.018 136 L CA 0.116 54.991 54.840 0.059 0.000 0.841 136 L CB 1.008 42.986 42.059 -0.135 0.000 1.218 136 L HN 0.635 nan 8.230 nan 0.000 0.424 137 N N 3.149 121.976 118.700 0.211 0.000 2.430 137 N HA 0.208 4.948 4.740 0.000 0.000 0.292 137 N C -0.571 175.080 175.510 0.236 0.000 1.051 137 N CA -0.551 52.655 53.050 0.260 0.000 0.917 137 N CB 0.814 39.482 38.487 0.302 0.000 1.164 137 N HN 0.547 nan 8.380 nan 0.000 0.484 138 N N 2.309 121.097 118.700 0.146 0.000 2.652 138 N HA -0.227 4.513 4.740 0.000 0.000 0.281 138 N C -1.119 174.454 175.510 0.106 0.000 1.084 138 N CA 1.077 54.155 53.050 0.047 0.000 0.775 138 N CB -1.244 37.275 38.487 0.054 0.000 0.923 138 N HN 0.398 nan 8.380 nan 0.000 0.558 139 F N -0.978 119.004 119.950 0.054 0.000 2.639 139 F HA 0.861 5.388 4.527 0.001 0.000 0.339 139 F C -0.424 175.530 175.800 0.256 0.000 1.071 139 F CA -1.399 56.614 58.000 0.020 0.000 0.994 139 F CB 1.290 40.109 39.000 -0.302 0.000 1.341 139 F HN 0.067 nan 8.300 nan 0.000 0.498 140 Y N 1.225 121.774 120.300 0.414 0.000 2.465 140 Y HA 0.406 4.956 4.550 0.000 0.000 0.323 140 Y C -2.916 173.287 175.900 0.505 0.000 1.191 140 Y CA -2.024 56.327 58.100 0.417 0.000 1.082 140 Y CB 2.012 40.596 38.460 0.206 0.000 1.334 140 Y HN 0.544 nan 8.280 nan 0.000 0.449 141 P HA 0.114 nan 4.420 nan 0.000 0.288 141 P C 0.102 177.345 177.300 -0.095 0.000 1.291 141 P CA 0.147 62.817 63.100 -0.717 0.000 0.766 141 P CB 0.991 32.417 31.700 -0.456 0.000 1.242 142 R N -0.564 119.740 120.500 -0.327 0.000 2.115 142 R HA -0.057 4.283 4.340 0.000 0.000 0.226 142 R C 0.222 176.534 176.300 0.019 0.000 1.100 142 R CA 0.775 56.663 56.100 -0.355 0.000 0.980 142 R CB -0.296 29.470 30.300 -0.891 0.000 0.875 142 R HN 0.445 nan 8.270 nan 0.000 0.445 143 E N 0.412 120.603 120.200 -0.015 0.000 2.417 143 E HA 0.226 4.576 4.350 0.000 0.000 0.261 143 E C -0.963 175.689 176.600 0.086 0.000 1.000 143 E CA 0.616 57.020 56.400 0.006 0.000 0.919 143 E CB 1.344 31.016 29.700 -0.046 0.000 0.955 143 E HN 0.385 nan 8.360 nan 0.000 0.455 144 A N 3.258 126.091 122.820 0.021 0.000 2.594 144 A HA 0.605 4.925 4.320 0.000 0.000 0.296 144 A C -1.255 176.284 177.584 -0.074 0.000 1.061 144 A CA -0.891 51.116 52.037 -0.051 0.000 0.689 144 A CB 1.519 20.348 19.000 -0.284 0.000 1.280 144 A HN 0.422 nan 8.150 nan 0.000 0.406 145 K N 1.484 121.827 120.400 -0.095 0.000 2.426 145 K HA 0.699 5.019 4.320 0.000 0.000 0.254 145 K C -1.843 174.682 176.600 -0.126 0.000 0.936 145 K CA -0.432 55.803 56.287 -0.085 0.000 0.801 145 K CB 1.956 34.417 32.500 -0.064 0.000 1.139 145 K HN 0.515 nan 8.250 nan 0.000 0.424 146 V N 4.286 124.126 119.914 -0.123 0.000 2.487 146 V HA 0.354 4.474 4.120 0.000 0.000 0.298 146 V C -0.817 175.163 176.094 -0.190 0.000 1.028 146 V CA -0.748 61.432 62.300 -0.201 0.000 0.860 146 V CB 1.745 33.437 31.823 -0.219 0.000 0.991 146 V HN 0.814 nan 8.190 nan 0.000 0.427 147 Q N 2.821 122.469 119.800 -0.253 0.000 2.353 147 Q HA 0.454 4.794 4.340 0.000 0.000 0.268 147 Q C -1.684 174.160 176.000 -0.260 0.000 1.045 147 Q CA -0.538 55.169 55.803 -0.161 0.000 0.811 147 Q CB 2.943 31.629 28.738 -0.086 0.000 1.305 147 Q HN 0.718 nan 8.270 nan 0.000 0.447 148 W N 2.446 123.744 121.300 -0.002 0.000 2.391 148 W HA 0.379 5.039 4.660 -0.000 0.000 0.311 148 W C -0.092 176.407 176.519 -0.033 0.000 1.087 148 W CA -0.558 56.788 57.345 0.002 0.000 1.209 148 W CB 1.138 30.617 29.460 0.032 0.000 1.273 148 W HN 0.046 nan 8.180 nan 0.000 0.482 149 K N 3.582 124.093 120.400 0.185 0.000 2.413 149 K HA 0.484 4.804 4.320 0.000 0.000 0.257 149 K C -1.223 175.349 176.600 -0.046 0.000 0.946 149 K CA -0.986 55.321 56.287 0.034 0.000 0.823 149 K CB 2.038 34.521 32.500 -0.029 0.000 1.109 149 K HN 0.218 nan 8.250 nan 0.000 0.427 150 V N 3.562 123.375 119.914 -0.169 0.000 2.304 150 V HA 0.114 4.234 4.120 0.000 0.000 0.278 150 V C -0.241 175.607 176.094 -0.410 0.000 1.018 150 V CA -0.630 61.408 62.300 -0.436 0.000 0.814 150 V CB 0.737 32.233 31.823 -0.545 0.000 1.021 150 V HN 0.785 nan 8.190 nan 0.000 0.440 151 D N 4.721 124.915 120.400 -0.343 0.000 2.699 151 D HA -0.189 4.451 4.640 0.000 0.000 0.239 151 D C 0.956 177.166 176.300 -0.149 0.000 1.136 151 D CA 1.117 54.990 54.000 -0.212 0.000 0.668 151 D CB -0.786 39.911 40.800 -0.173 0.000 1.060 151 D HN 0.870 nan 8.370 nan 0.000 0.429 152 N N -3.334 115.288 118.700 -0.130 0.000 2.936 152 N HA -0.224 4.516 4.740 0.000 0.000 0.236 152 N C 0.217 175.679 175.510 -0.081 0.000 0.930 152 N CA 1.435 54.432 53.050 -0.088 0.000 0.966 152 N CB -1.280 37.167 38.487 -0.066 0.000 1.090 152 N HN 0.581 nan 8.380 nan 0.000 0.592 153 A N 0.842 123.595 122.820 -0.111 0.000 2.276 153 A HA 0.567 4.887 4.320 0.000 0.000 0.300 153 A C 0.375 177.923 177.584 -0.059 0.000 1.235 153 A CA -0.464 51.519 52.037 -0.090 0.000 0.867 153 A CB 0.642 19.565 19.000 -0.128 0.000 1.137 153 A HN 0.256 nan 8.150 nan 0.000 0.527 154 L N 2.743 123.950 121.223 -0.027 0.000 2.462 154 L HA 0.206 4.546 4.340 0.000 0.000 0.272 154 L C -0.085 176.799 176.870 0.024 0.000 1.166 154 L CA 0.579 55.423 54.840 0.007 0.000 0.880 154 L CB 0.432 42.495 42.059 0.007 0.000 1.142 154 L HN 0.649 nan 8.230 nan 0.000 0.473 155 Q N 3.930 123.774 119.800 0.073 0.000 2.274 155 Q HA 0.392 4.732 4.340 0.000 0.000 0.256 155 Q C -0.687 175.368 176.000 0.092 0.000 0.927 155 Q CA -0.078 55.771 55.803 0.078 0.000 0.939 155 Q CB 1.551 30.358 28.738 0.115 0.000 1.201 155 Q HN 0.707 nan 8.270 nan 0.000 0.426 156 S N 0.210 115.944 115.700 0.057 0.000 2.571 156 S HA 0.608 5.078 4.470 0.000 0.000 0.284 156 S C 0.481 175.106 174.600 0.041 0.000 1.128 156 S CA 0.394 58.627 58.200 0.056 0.000 0.970 156 S CB 0.964 64.189 63.200 0.041 0.000 1.039 156 S HN 0.867 nan 8.310 nan 0.000 0.485 157 G N 3.901 112.728 108.800 0.045 0.000 2.176 157 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 157 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 157 G C 0.082 174.995 174.900 0.022 0.000 0.979 157 G CA 0.499 45.619 45.100 0.032 0.000 0.641 157 G HN 1.152 nan 8.290 nan 0.000 0.530 158 N N -0.063 118.647 118.700 0.017 0.000 2.351 158 N HA 0.425 5.165 4.740 0.000 0.000 0.254 158 N C 0.034 175.518 175.510 -0.044 0.000 1.241 158 N CA 0.552 53.595 53.050 -0.012 0.000 0.883 158 N CB 0.408 38.884 38.487 -0.020 0.000 1.202 158 N HN 1.015 nan 8.380 nan 0.000 0.512 159 S N -1.035 114.666 115.700 0.001 0.000 2.546 159 S HA 0.592 5.062 4.470 0.000 0.000 0.274 159 S C -1.218 173.430 174.600 0.079 0.000 1.121 159 S CA -0.720 57.486 58.200 0.011 0.000 0.887 159 S CB 2.368 65.609 63.200 0.067 0.000 1.094 159 S HN 0.138 nan 8.310 nan 0.000 0.474 160 Q N 0.871 120.724 119.800 0.089 0.000 2.397 160 Q HA 0.535 4.875 4.340 0.000 0.000 0.275 160 Q C -1.208 174.871 176.000 0.130 0.000 1.090 160 Q CA -0.805 55.055 55.803 0.095 0.000 0.809 160 Q CB 2.661 31.434 28.738 0.059 0.000 1.362 160 Q HN 0.885 nan 8.270 nan 0.000 0.431 161 E N -0.136 120.136 120.200 0.120 0.000 2.359 161 E HA 0.751 5.101 4.350 0.000 0.000 0.266 161 E C -1.229 175.433 176.600 0.104 0.000 0.920 161 E CA -0.873 55.605 56.400 0.130 0.000 0.788 161 E CB 2.316 32.095 29.700 0.132 0.000 1.279 161 E HN 0.300 nan 8.360 nan 0.000 0.438 162 S N 0.729 116.497 115.700 0.113 0.000 2.549 162 S HA 0.551 5.021 4.470 0.000 0.000 0.280 162 S C -1.447 173.227 174.600 0.122 0.000 1.109 162 S CA -0.600 57.660 58.200 0.101 0.000 0.905 162 S CB 1.625 64.878 63.200 0.088 0.000 1.081 162 S HN 0.416 nan 8.310 nan 0.000 0.477 163 V N 3.419 123.402 119.914 0.115 0.000 2.735 163 V HA 0.583 4.703 4.120 0.000 0.000 0.310 163 V C 0.625 176.800 176.094 0.135 0.000 1.061 163 V CA -0.750 61.635 62.300 0.142 0.000 0.913 163 V CB 1.877 33.775 31.823 0.126 0.000 1.005 163 V HN 1.045 nan 8.190 nan 0.000 0.428 164 T N 0.686 115.330 114.554 0.150 0.000 2.788 164 T HA 0.431 4.781 4.350 0.000 0.000 0.280 164 T C -0.014 174.790 174.700 0.174 0.000 0.984 164 T CA -0.635 61.537 62.100 0.121 0.000 0.972 164 T CB 0.943 69.854 68.868 0.073 0.000 1.039 164 T HN 0.578 nan 8.240 nan 0.000 0.530 165 E N 0.589 120.850 120.200 0.102 0.000 2.349 165 E HA 0.117 4.467 4.350 0.000 0.000 0.262 165 E C 0.141 176.713 176.600 -0.047 0.000 1.088 165 E CA -0.383 56.079 56.400 0.103 0.000 0.899 165 E CB 0.694 30.423 29.700 0.050 0.000 1.044 165 E HN 0.741 nan 8.360 nan 0.000 0.420 166 Q N 1.662 121.359 119.800 -0.171 0.000 2.286 166 Q HA -0.101 4.239 4.340 0.000 0.000 0.290 166 Q C -0.152 175.638 176.000 -0.349 0.000 1.049 166 Q CA 0.233 55.646 55.803 -0.650 0.000 0.923 166 Q CB 0.513 28.950 28.738 -0.501 0.000 1.183 166 Q HN 0.341 nan 8.270 nan 0.000 0.383 167 D N 2.012 122.193 120.400 -0.366 0.000 2.417 167 D HA -0.050 4.590 4.640 0.000 0.000 0.250 167 D C 0.563 176.753 176.300 -0.183 0.000 1.166 167 D CA 0.353 54.224 54.000 -0.214 0.000 0.881 167 D CB 0.920 41.609 40.800 -0.186 0.000 1.164 167 D HN 0.739 nan 8.370 nan 0.000 0.467 168 S N 3.280 118.903 115.700 -0.129 0.000 2.547 168 S HA -0.122 4.348 4.470 0.000 0.000 0.235 168 S C 1.162 175.698 174.600 -0.107 0.000 0.980 168 S CA 0.636 58.768 58.200 -0.112 0.000 0.941 168 S CB 0.315 63.471 63.200 -0.074 0.000 0.763 168 S HN 0.342 nan 8.310 nan 0.000 0.532 169 K N 1.828 122.164 120.400 -0.106 0.000 2.274 169 K HA 0.175 4.495 4.320 0.000 0.000 0.219 169 K C 1.274 177.810 176.600 -0.107 0.000 1.058 169 K CA 1.212 57.445 56.287 -0.090 0.000 0.920 169 K CB -0.413 32.047 32.500 -0.066 0.000 1.124 169 K HN 0.495 nan 8.250 nan 0.000 0.464 170 D N -0.689 119.644 120.400 -0.112 0.000 2.339 170 D HA 0.112 4.752 4.640 0.000 0.000 0.217 170 D C -0.451 175.746 176.300 -0.172 0.000 1.050 170 D CA 0.077 54.005 54.000 -0.119 0.000 0.856 170 D CB 0.314 41.064 40.800 -0.084 0.000 0.922 170 D HN -0.041 nan 8.370 nan 0.000 0.518 171 S N -0.868 114.706 115.700 -0.210 0.000 3.587 171 S HA -0.188 4.282 4.470 0.000 0.000 0.337 171 S C 0.463 174.899 174.600 -0.274 0.000 1.119 171 S CA 1.004 59.038 58.200 -0.276 0.000 0.976 171 S CB -2.524 60.487 63.200 -0.315 0.000 0.922 171 S HN 0.824 nan 8.310 nan 0.000 0.503 172 T N -1.534 112.862 114.554 -0.263 0.000 2.948 172 T HA 0.791 5.141 4.350 0.000 0.000 0.285 172 T C -0.382 174.017 174.700 -0.500 0.000 1.019 172 T CA -0.681 61.282 62.100 -0.227 0.000 1.013 172 T CB 1.211 70.007 68.868 -0.119 0.000 1.117 172 T HN 0.157 nan 8.240 nan 0.000 0.533 173 Y N -0.714 119.313 120.300 -0.455 0.000 2.587 173 Y HA 0.678 5.228 4.550 0.000 0.000 0.337 173 Y C 0.414 175.845 175.900 -0.782 0.000 1.065 173 Y CA -0.884 56.855 58.100 -0.601 0.000 1.126 173 Y CB 2.614 40.628 38.460 -0.743 0.000 1.279 173 Y HN 0.754 nan 8.280 nan 0.000 0.489 174 S N 1.741 117.355 115.700 -0.144 0.000 2.541 174 S HA 0.671 5.141 4.470 0.000 0.000 0.280 174 S C -1.733 173.053 174.600 0.311 0.000 1.112 174 S CA -0.738 57.546 58.200 0.140 0.000 0.925 174 S CB 1.686 64.962 63.200 0.125 0.000 1.067 174 S HN 0.565 nan 8.310 nan 0.000 0.479 175 L N 1.920 123.419 121.223 0.460 0.000 2.408 175 L HA 0.799 5.139 4.340 0.000 0.000 0.268 175 L C -0.780 176.228 176.870 0.230 0.000 0.986 175 L CA -0.161 54.871 54.840 0.320 0.000 0.820 175 L CB 2.044 44.295 42.059 0.320 0.000 1.303 175 L HN 0.661 nan 8.230 nan 0.000 0.411 176 S N 2.337 118.154 115.700 0.194 0.000 2.502 176 S HA 0.629 5.099 4.470 0.000 0.000 0.304 176 S C -1.061 173.661 174.600 0.203 0.000 1.097 176 S CA -0.399 57.920 58.200 0.198 0.000 1.045 176 S CB 1.561 64.862 63.200 0.167 0.000 1.019 176 S HN 0.647 nan 8.310 nan 0.000 0.481 177 S N 3.348 119.210 115.700 0.269 0.000 2.605 177 S HA 0.644 5.114 4.470 0.000 0.000 0.308 177 S C -0.944 173.929 174.600 0.454 0.000 1.113 177 S CA -0.413 58.002 58.200 0.359 0.000 1.049 177 S CB 1.036 64.474 63.200 0.397 0.000 1.001 177 S HN 0.719 nan 8.310 nan 0.000 0.480 178 T N 5.335 120.049 114.554 0.267 0.000 2.770 178 T HA 0.464 4.815 4.350 0.000 0.000 0.283 178 T C -0.799 173.826 174.700 -0.124 0.000 0.988 178 T CA -0.399 61.756 62.100 0.091 0.000 0.957 178 T CB 0.975 69.868 68.868 0.041 0.000 0.930 178 T HN 0.563 nan 8.240 nan 0.000 0.443 179 L N 3.967 124.902 121.223 -0.480 0.000 2.287 179 L HA 0.622 4.962 4.340 0.000 0.000 0.287 179 L C -0.389 176.262 176.870 -0.365 0.000 1.022 179 L CA 0.165 54.603 54.840 -0.670 0.000 0.814 179 L CB 1.211 42.390 42.059 -1.466 0.000 1.217 179 L HN 0.544 nan 8.230 nan 0.000 0.420 180 T N 6.595 121.022 114.554 -0.212 0.000 2.792 180 T HA 0.670 5.020 4.350 0.000 0.000 0.280 180 T C -0.346 174.309 174.700 -0.076 0.000 0.990 180 T CA -0.330 61.689 62.100 -0.135 0.000 0.960 180 T CB 0.844 69.657 68.868 -0.091 0.000 0.939 180 T HN 0.475 nan 8.240 nan 0.000 0.439 181 L N 1.618 122.813 121.223 -0.047 0.000 2.283 181 L HA 0.693 5.033 4.340 0.000 0.000 0.259 181 L C 0.604 177.491 176.870 0.029 0.000 1.027 181 L CA -1.318 53.541 54.840 0.032 0.000 0.828 181 L CB 1.973 44.116 42.059 0.140 0.000 1.380 181 L HN 0.655 nan 8.230 nan 0.000 0.425 182 S N -0.781 114.957 115.700 0.062 0.000 2.617 182 S HA 0.179 4.649 4.470 0.000 0.000 0.269 182 S C 0.780 175.435 174.600 0.091 0.000 1.292 182 S CA -0.463 57.767 58.200 0.051 0.000 1.010 182 S CB 1.553 64.782 63.200 0.049 0.000 0.944 182 S HN 0.749 nan 8.310 nan 0.000 0.536 183 K N 1.277 121.718 120.400 0.067 0.000 2.020 183 K HA -0.202 4.118 4.320 0.000 0.000 0.212 183 K C 2.263 178.947 176.600 0.141 0.000 1.050 183 K CA 1.637 57.988 56.287 0.107 0.000 0.929 183 K CB -1.051 31.486 32.500 0.062 0.000 0.714 183 K HN 0.798 nan 8.250 nan 0.000 0.443 184 A N 1.751 124.623 122.820 0.087 0.000 1.884 184 A HA -0.260 4.060 4.320 0.000 0.000 0.219 184 A C 1.886 179.511 177.584 0.070 0.000 1.197 184 A CA 2.263 54.338 52.037 0.062 0.000 0.637 184 A CB -0.829 18.195 19.000 0.040 0.000 0.827 184 A HN 0.491 nan 8.150 nan 0.000 0.450 185 D N -2.021 118.445 120.400 0.109 0.000 2.117 185 D HA -0.149 4.491 4.640 0.000 0.000 0.197 185 D C 1.730 178.175 176.300 0.241 0.000 0.987 185 D CA 1.595 55.684 54.000 0.148 0.000 0.829 185 D CB -0.375 40.538 40.800 0.188 0.000 0.961 185 D HN 0.584 nan 8.370 nan 0.000 0.460 186 Y N 2.096 122.489 120.300 0.154 0.000 2.207 186 Y HA -0.173 4.378 4.550 0.001 0.000 0.287 186 Y C 1.820 177.839 175.900 0.199 0.000 1.156 186 Y CA 1.526 59.754 58.100 0.214 0.000 1.182 186 Y CB -0.089 38.408 38.460 0.061 0.000 0.979 186 Y HN -0.010 nan 8.280 nan 0.000 0.521 187 E N -0.382 119.831 120.200 0.021 0.000 2.482 187 E HA -0.088 4.262 4.350 0.000 0.000 0.196 187 E C 1.468 177.986 176.600 -0.136 0.000 1.047 187 E CA 0.404 56.751 56.400 -0.090 0.000 0.869 187 E CB -0.003 29.700 29.700 0.005 0.000 0.836 187 E HN 0.499 nan 8.360 nan 0.000 0.520 188 K N 0.247 120.513 120.400 -0.224 0.000 2.444 188 K HA 0.069 4.389 4.320 0.000 0.000 0.193 188 K C 0.223 176.431 176.600 -0.653 0.000 1.024 188 K CA 0.358 56.390 56.287 -0.425 0.000 1.077 188 K CB 0.332 32.515 32.500 -0.529 0.000 0.833 188 K HN 0.117 nan 8.250 nan 0.000 0.517 189 H N -0.664 118.383 119.070 -0.038 0.000 2.894 189 H HA 0.280 4.836 4.556 -0.000 0.000 0.368 189 H C 0.252 175.542 175.328 -0.064 0.000 1.181 189 H CA -0.622 55.368 56.048 -0.096 0.000 1.146 189 H CB 1.999 31.630 29.762 -0.219 0.000 1.839 189 H HN -0.206 nan 8.280 nan 0.000 0.557 190 K N 0.333 120.744 120.400 0.018 0.000 2.267 190 K HA 0.207 4.527 4.320 0.000 0.000 0.213 190 K C 0.168 176.766 176.600 -0.004 0.000 1.060 190 K CA 0.249 56.553 56.287 0.028 0.000 0.935 190 K CB 0.565 33.069 32.500 0.007 0.000 1.096 190 K HN 0.092 nan 8.250 nan 0.000 0.468 191 V N 2.769 122.585 119.914 -0.163 0.000 2.432 191 V HA 0.168 4.288 4.120 0.000 0.000 0.271 191 V C -1.054 174.760 176.094 -0.466 0.000 1.046 191 V CA -0.336 61.833 62.300 -0.217 0.000 0.945 191 V CB 0.078 31.811 31.823 -0.148 0.000 0.992 191 V HN 0.144 nan 8.190 nan 0.000 0.471 192 Y N 3.177 123.218 120.300 -0.431 0.000 2.328 192 Y HA 0.737 5.287 4.550 0.000 0.000 0.336 192 Y C 0.314 176.061 175.900 -0.255 0.000 0.960 192 Y CA -0.365 57.510 58.100 -0.376 0.000 1.134 192 Y CB 1.993 40.055 38.460 -0.663 0.000 1.166 192 Y HN 0.747 nan 8.280 nan 0.000 0.464 193 A N 1.849 124.724 122.820 0.092 0.000 2.539 193 A HA 0.803 5.123 4.320 0.000 0.000 0.296 193 A C -1.204 176.358 177.584 -0.036 0.000 1.073 193 A CA -0.798 51.264 52.037 0.042 0.000 0.700 193 A CB 0.658 19.632 19.000 -0.044 0.000 1.296 193 A HN 0.903 nan 8.150 nan 0.000 0.405 194 c N 0.391 118.817 118.600 -0.290 0.000 2.369 194 c HA 0.816 5.386 4.570 0.000 0.000 0.322 194 c C -0.271 173.591 174.090 -0.380 0.000 1.258 194 c CA -0.709 55.219 56.329 -0.668 0.000 1.487 194 c CB 0.214 41.998 42.510 -1.211 0.000 2.165 194 c HN 0.966 nan 8.230 nan 0.000 0.483 195 E N 2.005 122.011 120.200 -0.323 0.000 2.197 195 E HA 0.646 4.996 4.350 0.000 0.000 0.281 195 E C -1.077 175.389 176.600 -0.225 0.000 0.995 195 E CA -0.390 55.883 56.400 -0.213 0.000 0.808 195 E CB 1.428 31.037 29.700 -0.152 0.000 1.093 195 E HN 0.716 nan 8.360 nan 0.000 0.394 196 V N 3.574 123.376 119.914 -0.187 0.000 2.540 196 V HA 0.365 4.485 4.120 0.000 0.000 0.302 196 V C -0.372 175.644 176.094 -0.130 0.000 1.035 196 V CA -0.725 61.464 62.300 -0.184 0.000 0.873 196 V CB 2.084 33.776 31.823 -0.218 0.000 0.992 196 V HN 0.723 nan 8.190 nan 0.000 0.428 197 T N 3.760 118.248 114.554 -0.111 0.000 2.807 197 T HA 0.696 5.046 4.350 0.000 0.000 0.279 197 T C -1.104 173.584 174.700 -0.019 0.000 0.993 197 T CA -0.421 61.640 62.100 -0.065 0.000 0.970 197 T CB 1.064 69.894 68.868 -0.064 0.000 0.950 197 T HN 0.895 nan 8.240 nan 0.000 0.441 198 H N 0.564 119.560 119.070 -0.123 0.000 3.064 198 H HA 0.290 4.846 4.556 0.000 0.000 0.352 198 H C 0.728 176.021 175.328 -0.058 0.000 1.260 198 H CA -0.561 55.418 56.048 -0.115 0.000 1.160 198 H CB 1.703 31.365 29.762 -0.168 0.000 1.879 198 H HN 0.533 nan 8.280 nan 0.000 0.544 199 Q N 2.258 121.672 119.800 -0.642 0.000 2.197 199 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 199 Q C 1.311 177.211 176.000 -0.167 0.000 0.984 199 Q CA 1.938 57.524 55.803 -0.361 0.000 0.869 199 Q CB -0.303 28.215 28.738 -0.367 0.000 0.906 199 Q HN 0.870 nan 8.270 nan 0.000 0.426 200 G N -0.052 108.719 108.800 -0.049 0.000 2.848 200 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 200 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 200 G C 0.158 175.131 174.900 0.121 0.000 1.152 200 G CA -0.180 45.021 45.100 0.169 0.000 0.789 200 G HN 0.171 nan 8.290 nan 0.000 0.531 201 L N 0.762 122.033 121.223 0.080 0.000 2.280 201 L HA 0.275 4.615 4.340 0.000 0.000 0.287 201 L C 1.671 178.543 176.870 0.003 0.000 1.023 201 L CA -0.531 54.330 54.840 0.034 0.000 0.819 201 L CB 1.834 43.905 42.059 0.021 0.000 1.212 201 L HN 0.110 nan 8.230 nan 0.000 0.420 202 S N 2.032 117.732 115.700 0.000 0.000 2.387 202 S HA -0.109 4.361 4.470 0.000 0.000 0.230 202 S C 0.799 175.389 174.600 -0.015 0.000 1.035 202 S CA 1.547 59.743 58.200 -0.007 0.000 1.014 202 S CB 0.132 63.328 63.200 -0.005 0.000 0.836 202 S HN 0.821 nan 8.310 nan 0.000 0.466 203 S N -0.333 115.356 115.700 -0.019 0.000 2.618 203 S HA 0.703 5.173 4.470 0.000 0.000 0.277 203 S C -3.329 171.250 174.600 -0.035 0.000 1.138 203 S CA -1.613 56.572 58.200 -0.026 0.000 0.844 203 S CB 1.233 64.418 63.200 -0.025 0.000 1.127 203 S HN 0.045 nan 8.310 nan 0.000 0.474 204 P HA 0.248 nan 4.420 nan 0.000 0.264 204 P C -1.047 176.216 177.300 -0.063 0.000 1.183 204 P CA -0.241 62.825 63.100 -0.057 0.000 0.763 204 P CB 0.353 32.018 31.700 -0.059 0.000 0.807 205 V N 3.678 123.543 119.914 -0.081 0.000 2.483 205 V HA 0.394 4.514 4.120 0.000 0.000 0.295 205 V C 0.296 176.327 176.094 -0.104 0.000 1.035 205 V CA -0.142 62.106 62.300 -0.087 0.000 0.896 205 V CB 1.898 33.662 31.823 -0.099 0.000 0.986 205 V HN 0.494 nan 8.190 nan 0.000 0.447 206 T N 4.567 119.068 114.554 -0.087 0.000 2.792 206 T HA 0.534 4.884 4.350 0.000 0.000 0.280 206 T C -0.557 174.099 174.700 -0.073 0.000 0.990 206 T CA -0.645 61.401 62.100 -0.090 0.000 0.960 206 T CB 1.422 70.247 68.868 -0.070 0.000 0.939 206 T HN 0.630 nan 8.240 nan 0.000 0.439 207 K N 2.278 122.630 120.400 -0.079 0.000 2.345 207 K HA 0.722 5.042 4.320 0.000 0.000 0.255 207 K C -0.768 175.842 176.600 0.016 0.000 0.934 207 K CA -0.394 55.873 56.287 -0.032 0.000 0.801 207 K CB 1.052 33.520 32.500 -0.053 0.000 1.137 207 K HN 0.755 nan 8.250 nan 0.000 0.424 208 S N 2.238 117.983 115.700 0.075 0.000 2.611 208 S HA 0.752 5.222 4.470 0.000 0.000 0.268 208 S C -1.293 173.437 174.600 0.216 0.000 1.156 208 S CA -1.047 57.213 58.200 0.100 0.000 0.817 208 S CB 0.509 63.705 63.200 -0.007 0.000 1.122 208 S HN 0.553 nan 8.310 nan 0.000 0.466 209 F N -0.402 119.640 119.950 0.153 0.000 2.599 209 F HA 0.755 5.282 4.527 0.000 0.000 0.311 209 F C -0.800 175.101 175.800 0.168 0.000 1.076 209 F CA -0.961 57.122 58.000 0.138 0.000 0.937 209 F CB 1.508 40.592 39.000 0.139 0.000 1.282 209 F HN 0.614 nan 8.300 nan 0.000 0.460 210 N N 2.250 121.125 118.700 0.292 0.000 2.621 210 N HA 0.193 4.933 4.740 0.000 0.000 0.237 210 N C 0.563 176.234 175.510 0.269 0.000 0.997 210 N CA -0.596 52.565 53.050 0.185 0.000 0.918 210 N CB 0.979 39.529 38.487 0.106 0.000 1.122 210 N HN 0.957 nan 8.380 nan 0.000 0.510 211 R N 1.435 122.147 120.500 0.353 0.000 2.357 211 R HA 0.057 4.397 4.340 0.000 0.000 0.202 211 R C 1.045 177.430 176.300 0.142 0.000 1.047 211 R CA 1.108 57.381 56.100 0.289 0.000 1.034 211 R CB -0.066 30.407 30.300 0.289 0.000 0.875 211 R HN 0.316 nan 8.270 nan 0.000 0.473 212 G N 0.092 108.959 108.800 0.111 0.000 3.126 212 G HA2 -0.020 3.940 3.960 0.000 0.000 0.224 212 G HA3 -0.020 3.940 3.960 0.000 0.000 0.224 212 G C -0.077 174.857 174.900 0.058 0.000 1.142 212 G CA -0.336 44.802 45.100 0.062 0.000 0.759 212 G HN 0.423 nan 8.290 nan 0.000 0.550 213 E N 0.000 120.246 120.200 0.077 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.438 56.400 0.063 0.000 0.976 213 E CB 0.000 29.738 29.700 0.063 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440