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 2v32_1_A DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.888 174.900 -0.021 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 I N 0.918 121.499 120.570 0.018 0.000 2.533 3 I HA 0.710 4.880 4.170 0.000 0.000 0.290 3 I C 0.345 176.523 176.117 0.102 0.000 1.056 3 I CA -0.471 60.834 61.300 0.009 0.000 1.057 3 I CB 2.222 40.165 38.000 -0.094 0.000 1.240 3 I HN 0.847 nan 8.210 nan 0.000 0.423 4 T N 4.828 119.434 114.554 0.085 0.000 2.952 4 T HA 0.552 4.902 4.350 0.000 0.000 0.286 4 T C 0.140 174.913 174.700 0.122 0.000 1.024 4 T CA -0.948 61.213 62.100 0.101 0.000 1.029 4 T CB 1.192 70.100 68.868 0.067 0.000 1.094 4 T HN 0.494 nan 8.240 nan 0.000 0.515 5 L N 1.526 122.821 121.223 0.120 0.000 2.514 5 L HA 0.351 4.691 4.340 0.000 0.000 0.280 5 L C 1.828 178.757 176.870 0.098 0.000 1.223 5 L CA 0.877 55.790 54.840 0.123 0.000 0.864 5 L CB -0.372 41.750 42.059 0.105 0.000 1.118 5 L HN 1.242 nan 8.230 nan 0.000 0.494 6 G N 1.509 110.371 108.800 0.103 0.000 2.184 6 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 6 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 6 G C 0.304 175.251 174.900 0.078 0.000 0.975 6 G CA -0.038 45.108 45.100 0.077 0.000 0.642 6 G HN 0.675 nan 8.290 nan 0.000 0.536 7 E N 0.073 120.330 120.200 0.096 0.000 2.398 7 E HA 0.358 4.708 4.350 0.000 0.000 0.263 7 E C 0.637 177.311 176.600 0.124 0.000 1.046 7 E CA -0.343 56.109 56.400 0.087 0.000 0.908 7 E CB 1.355 31.097 29.700 0.070 0.000 0.963 7 E HN 0.123 nan 8.360 nan 0.000 0.431 8 V N 4.361 124.342 119.914 0.112 0.000 2.521 8 V HA -0.048 4.072 4.120 0.000 0.000 0.286 8 V C 0.187 176.425 176.094 0.240 0.000 1.034 8 V CA 0.224 62.624 62.300 0.166 0.000 1.045 8 V CB -0.234 31.681 31.823 0.154 0.000 0.974 8 V HN 0.478 nan 8.190 nan 0.000 0.480 9 F N 7.815 127.877 119.950 0.188 0.000 2.471 9 F HA 0.331 4.858 4.527 0.000 0.000 0.353 9 F C -1.671 174.340 175.800 0.351 0.000 1.113 9 F CA -1.980 56.159 58.000 0.231 0.000 1.262 9 F CB 0.801 39.986 39.000 0.308 0.000 1.146 9 F HN 0.378 nan 8.300 nan 0.000 0.578 10 P HA -0.099 nan 4.420 nan 0.000 0.262 10 P C -0.710 176.695 177.300 0.175 0.000 1.182 10 P CA 0.321 63.455 63.100 0.056 0.000 0.761 10 P CB 0.327 31.990 31.700 -0.062 0.000 0.795 11 N N 3.727 122.326 118.700 -0.168 0.000 3.254 11 N HA 0.056 4.796 4.740 0.000 0.000 0.308 11 N C -0.677 174.785 175.510 -0.080 0.000 1.281 11 N CA -0.404 52.422 53.050 -0.373 0.000 1.212 11 N CB -1.089 36.957 38.487 -0.734 0.000 1.478 11 N HN 0.190 nan 8.380 nan 0.000 0.548 12 F N -0.336 119.645 119.950 0.051 0.000 2.459 12 F HA 0.434 4.961 4.527 0.000 0.000 0.346 12 F C 0.327 176.165 175.800 0.064 0.000 1.128 12 F CA -0.877 57.132 58.000 0.015 0.000 1.268 12 F CB 0.566 39.537 39.000 -0.049 0.000 1.161 12 F HN 0.053 nan 8.300 nan 0.000 0.583 13 E N 1.562 121.936 120.200 0.291 0.000 2.191 13 E HA 0.742 5.092 4.350 0.000 0.000 0.274 13 E C -1.003 175.750 176.600 0.256 0.000 0.948 13 E CA -1.212 55.321 56.400 0.222 0.000 0.802 13 E CB 1.862 31.630 29.700 0.114 0.000 1.137 13 E HN 0.922 nan 8.360 nan 0.000 0.397 14 A N 2.479 125.434 122.820 0.224 0.000 2.589 14 A HA 0.349 4.669 4.320 0.000 0.000 0.296 14 A C -1.492 176.157 177.584 0.108 0.000 1.062 14 A CA -0.852 51.283 52.037 0.163 0.000 0.686 14 A CB 1.692 20.827 19.000 0.225 0.000 1.282 14 A HN 0.579 nan 8.150 nan 0.000 0.404 15 D N 0.629 121.068 120.400 0.065 0.000 2.329 15 D HA 0.688 5.328 4.640 0.000 0.000 0.246 15 D C 0.458 176.795 176.300 0.062 0.000 1.111 15 D CA 1.217 55.249 54.000 0.054 0.000 0.941 15 D CB 1.204 42.024 40.800 0.033 0.000 1.169 15 D HN 0.985 nan 8.370 nan 0.000 0.441 16 S N -0.897 114.842 115.700 0.066 0.000 2.703 16 S HA 0.248 4.718 4.470 0.000 0.000 0.273 16 S C 0.721 175.373 174.600 0.088 0.000 1.178 16 S CA -0.051 58.200 58.200 0.084 0.000 0.838 16 S CB 0.554 63.770 63.200 0.026 0.000 1.178 16 S HN 0.376 nan 8.310 nan 0.000 0.494 17 T N -0.641 113.972 114.554 0.098 0.000 3.098 17 T HA 0.072 4.422 4.350 0.000 0.000 0.266 17 T C 1.441 176.175 174.700 0.056 0.000 1.145 17 T CA 1.207 63.356 62.100 0.081 0.000 1.092 17 T CB -1.102 67.807 68.868 0.069 0.000 0.908 17 T HN 0.995 nan 8.240 nan 0.000 0.526 18 I N -2.647 117.957 120.570 0.056 0.000 4.009 18 I HA 0.666 4.836 4.170 0.000 0.000 0.331 18 I C 0.831 176.988 176.117 0.068 0.000 1.462 18 I CA -0.524 60.816 61.300 0.066 0.000 1.117 18 I CB -0.149 37.908 38.000 0.095 0.000 1.091 18 I HN 0.333 nan 8.210 nan 0.000 0.410 19 G N 1.906 110.741 108.800 0.059 0.000 2.660 19 G HA2 -0.169 3.791 3.960 0.000 0.000 0.247 19 G HA3 -0.169 3.791 3.960 0.000 0.000 0.247 19 G C -0.758 174.179 174.900 0.061 0.000 1.328 19 G CA -0.737 44.397 45.100 0.057 0.000 0.884 19 G HN 0.366 nan 8.290 nan 0.000 0.531 20 K N 0.041 120.477 120.400 0.060 0.000 2.350 20 K HA 0.466 4.786 4.320 0.000 0.000 0.279 20 K C 0.188 176.838 176.600 0.083 0.000 1.027 20 K CA 0.205 56.532 56.287 0.068 0.000 0.969 20 K CB 0.567 33.102 32.500 0.058 0.000 0.954 20 K HN 0.785 nan 8.250 nan 0.000 0.474 21 L N -0.442 120.838 121.223 0.096 0.000 2.393 21 L HA 0.599 4.939 4.340 0.000 0.000 0.260 21 L C -0.917 176.022 176.870 0.115 0.000 1.002 21 L CA -0.941 53.969 54.840 0.116 0.000 0.818 21 L CB 1.512 43.636 42.059 0.108 0.000 1.369 21 L HN 0.330 nan 8.230 nan 0.000 0.412 22 K N 0.777 121.241 120.400 0.106 0.000 2.265 22 K HA 0.352 4.672 4.320 0.000 0.000 0.267 22 K C 0.216 176.848 176.600 0.053 0.000 0.994 22 K CA -0.664 55.659 56.287 0.059 0.000 0.860 22 K CB 1.003 33.530 32.500 0.044 0.000 1.099 22 K HN 0.614 nan 8.250 nan 0.000 0.448 23 F N 4.063 123.828 119.950 -0.309 0.000 2.095 23 F HA -0.201 4.326 4.527 0.000 0.000 0.298 23 F C 1.422 177.270 175.800 0.079 0.000 1.104 23 F CA 1.951 59.740 58.000 -0.351 0.000 1.232 23 F CB -0.019 38.292 39.000 -1.147 0.000 0.987 23 F HN 0.786 nan 8.300 nan 0.000 0.475 24 H N -1.383 117.563 119.070 -0.205 0.000 2.457 24 H HA -0.117 4.439 4.556 0.000 0.000 0.294 24 H C 1.534 176.751 175.328 -0.184 0.000 1.064 24 H CA 0.691 56.597 56.048 -0.237 0.000 1.330 24 H CB 0.051 29.753 29.762 -0.099 0.000 1.395 24 H HN 0.271 nan 8.280 nan 0.000 0.541 25 D N 0.268 120.684 120.400 0.027 0.000 2.085 25 D HA -0.149 4.491 4.640 0.000 0.000 0.199 25 D C 1.871 178.164 176.300 -0.012 0.000 0.981 25 D CA 0.646 54.652 54.000 0.010 0.000 0.834 25 D CB -0.640 40.189 40.800 0.049 0.000 0.992 25 D HN 0.366 nan 8.370 nan 0.000 0.457 26 W N 1.302 122.531 121.300 -0.118 0.000 2.317 26 W HA -0.231 4.429 4.660 0.001 0.000 0.318 26 W C 2.090 178.507 176.519 -0.171 0.000 1.227 26 W CA 1.390 58.672 57.345 -0.105 0.000 1.269 26 W CB -0.595 28.839 29.460 -0.044 0.000 1.155 26 W HN 0.018 nan 8.180 nan 0.000 0.484 27 L N 1.061 122.078 121.223 -0.343 0.000 2.056 27 L HA 0.138 4.478 4.340 0.000 0.000 0.207 27 L C 1.932 178.525 176.870 -0.463 0.000 1.078 27 L CA 2.357 56.857 54.840 -0.567 0.000 0.749 27 L CB -1.413 40.285 42.059 -0.602 0.000 0.901 27 L HN 0.375 nan 8.230 nan 0.000 0.433 28 G N -0.340 108.259 108.800 -0.335 0.000 2.578 28 G HA2 -0.457 3.503 3.960 0.000 0.000 0.275 28 G HA3 -0.457 3.503 3.960 0.000 0.000 0.275 28 G C 0.216 174.975 174.900 -0.235 0.000 1.271 28 G CA 0.329 45.281 45.100 -0.247 0.000 0.941 28 G HN 0.589 nan 8.290 nan 0.000 0.564 29 N N 0.752 119.345 118.700 -0.179 0.000 3.243 29 N HA 0.416 5.156 4.740 0.000 0.000 0.310 29 N C -0.127 175.300 175.510 -0.138 0.000 1.313 29 N CA 1.078 54.036 53.050 -0.152 0.000 1.204 29 N CB -0.280 38.145 38.487 -0.104 0.000 1.483 29 N HN 0.850 nan 8.380 nan 0.000 0.553 30 S N -0.003 115.591 115.700 -0.176 0.000 2.564 30 S HA 0.486 4.956 4.470 0.000 0.000 0.274 30 S C -0.995 173.545 174.600 -0.101 0.000 1.124 30 S CA -0.776 57.369 58.200 -0.092 0.000 0.869 30 S CB 0.364 63.500 63.200 -0.107 0.000 1.105 30 S HN 0.294 nan 8.310 nan 0.000 0.472 31 W N 1.688 122.964 121.300 -0.040 0.000 2.148 31 W HA 0.506 5.167 4.660 0.000 0.000 0.347 31 W C 1.030 177.560 176.519 0.019 0.000 1.288 31 W CA 0.871 58.218 57.345 0.004 0.000 1.252 31 W CB 0.294 29.779 29.460 0.041 0.000 1.156 31 W HN 0.853 nan 8.180 nan 0.000 0.580 32 G N 0.026 109.004 108.800 0.296 0.000 2.696 32 G HA2 0.616 4.576 3.960 0.000 0.000 0.295 32 G HA3 0.616 4.576 3.960 0.000 0.000 0.295 32 G C -2.260 172.826 174.900 0.310 0.000 1.398 32 G CA -0.875 44.394 45.100 0.281 0.000 0.920 32 G HN 0.292 nan 8.290 nan 0.000 0.492 33 V N 1.389 121.482 119.914 0.297 0.000 2.483 33 V HA 0.527 4.647 4.120 0.000 0.000 0.297 33 V C -0.640 175.644 176.094 0.317 0.000 1.027 33 V CA -0.716 61.738 62.300 0.256 0.000 0.855 33 V CB 1.379 33.285 31.823 0.138 0.000 0.995 33 V HN 0.768 nan 8.190 nan 0.000 0.424 34 L N 7.296 128.706 121.223 0.312 0.000 2.296 34 L HA 0.858 5.198 4.340 0.000 0.000 0.286 34 L C -0.889 176.224 176.870 0.405 0.000 1.023 34 L CA 0.065 55.087 54.840 0.303 0.000 0.812 34 L CB 1.081 43.241 42.059 0.169 0.000 1.223 34 L HN 0.581 nan 8.230 nan 0.000 0.421 35 F N 2.204 122.202 119.950 0.080 0.000 2.588 35 F HA 0.906 5.433 4.527 0.000 0.000 0.310 35 F C -0.498 175.364 175.800 0.103 0.000 1.082 35 F CA -0.857 57.191 58.000 0.080 0.000 0.929 35 F CB 1.044 40.093 39.000 0.081 0.000 1.254 35 F HN 0.558 nan 8.300 nan 0.000 0.455 36 S N 1.242 117.006 115.700 0.106 0.000 2.648 36 S HA 0.805 5.275 4.470 0.000 0.000 0.305 36 S C -1.281 173.409 174.600 0.150 0.000 1.094 36 S CA -0.539 57.663 58.200 0.003 0.000 0.983 36 S CB 1.794 65.000 63.200 0.010 0.000 1.101 36 S HN 1.190 nan 8.310 nan 0.000 0.514 37 H N -1.447 117.641 119.070 0.029 0.000 2.928 37 H HA 0.512 5.068 4.556 0.000 0.000 0.371 37 H C -3.133 172.212 175.328 0.028 0.000 1.186 37 H CA -1.969 54.129 56.048 0.082 0.000 1.134 37 H CB 0.705 30.558 29.762 0.150 0.000 1.824 37 H HN 0.321 nan 8.280 nan 0.000 0.554 38 P HA 0.006 nan 4.420 nan 0.000 0.216 38 P C 0.069 177.311 177.300 -0.096 0.000 1.153 38 P CA 1.192 64.269 63.100 -0.037 0.000 0.844 38 P CB 0.419 32.133 31.700 0.022 0.000 0.787 39 R N -0.970 119.509 120.500 -0.036 0.000 2.563 39 R HA 0.247 4.587 4.340 0.000 0.000 0.262 39 R C -1.423 174.733 176.300 -0.240 0.000 1.128 39 R CA -0.485 55.555 56.100 -0.100 0.000 0.969 39 R CB 0.439 30.698 30.300 -0.068 0.000 1.251 39 R HN -0.248 nan 8.270 nan 0.000 0.442 40 D N 2.824 122.956 120.400 -0.447 0.000 2.364 40 D HA 0.095 4.735 4.640 0.000 0.000 0.236 40 D C 0.202 175.876 176.300 -1.043 0.000 1.221 40 D CA 0.730 53.940 54.000 -1.317 0.000 0.891 40 D CB 0.114 40.434 40.800 -0.799 0.000 1.190 40 D HN 0.530 nan 8.370 nan 0.000 0.449 41 F N -1.953 117.015 119.950 -1.637 0.000 3.067 41 F HA -0.242 4.285 4.527 0.000 0.000 0.279 41 F C 0.680 176.347 175.800 -0.221 0.000 0.945 41 F CA 0.748 58.428 58.000 -0.532 0.000 0.948 41 F CB -2.453 36.423 39.000 -0.207 0.000 0.898 41 F HN 0.212 nan 8.300 nan 0.000 0.746 42 T N -3.550 110.956 114.554 -0.080 0.000 2.907 42 T HA 0.667 5.017 4.350 0.000 0.000 0.292 42 T C -1.770 173.037 174.700 0.179 0.000 1.043 42 T CA -1.744 60.395 62.100 0.064 0.000 1.003 42 T CB 3.213 72.095 68.868 0.023 0.000 1.084 42 T HN -0.237 nan 8.240 nan 0.000 0.483 43 P HA 0.052 nan 4.420 nan 0.000 0.215 43 P C 1.781 179.183 177.300 0.170 0.000 1.160 43 P CA 0.366 63.566 63.100 0.166 0.000 0.869 43 P CB -0.187 31.585 31.700 0.119 0.000 0.782 44 V N 0.469 120.473 119.914 0.150 0.000 2.332 44 V HA -0.226 3.894 4.120 0.000 0.000 0.248 44 V C 2.554 178.770 176.094 0.203 0.000 1.055 44 V CA 2.437 64.831 62.300 0.158 0.000 1.038 44 V CB -1.564 30.344 31.823 0.142 0.000 0.651 44 V HN 0.145 nan 8.190 nan 0.000 0.450 45 S N -0.296 115.545 115.700 0.236 0.000 2.382 45 S HA -0.204 4.266 4.470 0.000 0.000 0.228 45 S C 2.061 176.872 174.600 0.352 0.000 1.027 45 S CA 1.932 60.311 58.200 0.297 0.000 0.991 45 S CB -0.431 62.936 63.200 0.278 0.000 0.823 45 S HN 0.724 nan 8.310 nan 0.000 0.469 46 T N 2.079 116.881 114.554 0.414 0.000 2.746 46 T HA -0.125 4.225 4.350 0.000 0.000 0.267 46 T C 2.377 177.122 174.700 0.076 0.000 1.039 46 T CA 1.783 64.025 62.100 0.237 0.000 1.142 46 T CB -0.908 68.131 68.868 0.284 0.000 0.866 46 T HN 0.766 nan 8.240 nan 0.000 0.444 47 T N 0.703 115.326 114.554 0.115 0.000 2.881 47 T HA -0.063 4.287 4.350 0.000 0.000 0.270 47 T C 1.726 176.476 174.700 0.082 0.000 1.068 47 T CA 1.150 63.300 62.100 0.084 0.000 1.131 47 T CB -0.270 68.659 68.868 0.101 0.000 0.871 47 T HN 0.469 nan 8.240 nan 0.000 0.479 48 E N 0.490 120.769 120.200 0.132 0.000 2.033 48 E HA 0.090 4.440 4.350 0.000 0.000 0.189 48 E C 2.062 178.637 176.600 -0.041 0.000 0.979 48 E CA 0.656 57.154 56.400 0.162 0.000 0.802 48 E CB -0.157 29.753 29.700 0.351 0.000 0.763 48 E HN 0.298 nan 8.360 nan 0.000 0.449 49 L N 0.588 121.818 121.223 0.011 0.000 2.201 49 L HA -0.069 4.271 4.340 0.000 0.000 0.212 49 L C 2.276 179.109 176.870 -0.062 0.000 1.105 49 L CA 1.565 56.401 54.840 -0.007 0.000 0.775 49 L CB -0.765 41.233 42.059 -0.101 0.000 0.913 49 L HN 0.166 nan 8.230 nan 0.000 0.440 50 G N -1.068 107.672 108.800 -0.100 0.000 2.421 50 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 50 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 50 G C 1.781 176.638 174.900 -0.072 0.000 1.171 50 G CA 0.728 45.776 45.100 -0.086 0.000 0.775 50 G HN 0.222 nan 8.290 nan 0.000 0.543 51 R N 0.293 120.744 120.500 -0.082 0.000 2.105 51 R HA -0.040 4.300 4.340 0.000 0.000 0.239 51 R C 2.567 178.753 176.300 -0.190 0.000 1.135 51 R CA 1.497 57.540 56.100 -0.096 0.000 0.967 51 R CB -0.888 29.387 30.300 -0.041 0.000 0.861 51 R HN 0.259 nan 8.270 nan 0.000 0.442 52 V N 0.488 120.186 119.914 -0.360 0.000 2.358 52 V HA -0.207 3.913 4.120 0.000 0.000 0.246 52 V C 2.278 178.339 176.094 -0.054 0.000 1.047 52 V CA 1.932 63.988 62.300 -0.407 0.000 1.035 52 V CB -0.422 30.939 31.823 -0.771 0.000 0.658 52 V HN 0.286 nan 8.190 nan 0.000 0.452 53 I N -0.113 120.484 120.570 0.045 0.000 2.151 53 I HA -0.398 3.772 4.170 0.000 0.000 0.243 53 I C 2.703 178.835 176.117 0.025 0.000 1.080 53 I CA 1.888 63.219 61.300 0.052 0.000 1.339 53 I CB -0.542 37.449 38.000 -0.015 0.000 1.039 53 I HN 0.374 nan 8.210 nan 0.000 0.409 54 Q N 0.348 120.147 119.800 -0.001 0.000 2.152 54 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 54 Q C 1.887 177.904 176.000 0.028 0.000 0.985 54 Q CA 1.378 57.185 55.803 0.006 0.000 0.863 54 Q CB -0.121 28.615 28.738 -0.003 0.000 0.904 54 Q HN 0.551 nan 8.270 nan 0.000 0.422 55 L N 0.636 121.893 121.223 0.057 0.000 2.653 55 L HA 0.019 4.359 4.340 0.000 0.000 0.231 55 L C 1.690 178.693 176.870 0.221 0.000 1.153 55 L CA -0.201 54.701 54.840 0.102 0.000 0.933 55 L CB 0.015 42.169 42.059 0.158 0.000 1.175 55 L HN 0.202 nan 8.230 nan 0.000 0.473 56 E N 0.398 120.706 120.200 0.180 0.000 2.152 56 E HA -0.118 4.232 4.350 0.000 0.000 0.192 56 E C 2.085 178.796 176.600 0.185 0.000 0.983 56 E CA 1.343 57.880 56.400 0.229 0.000 0.818 56 E CB -0.547 29.251 29.700 0.163 0.000 0.758 56 E HN 0.206 nan 8.360 nan 0.000 0.467 57 G N 0.540 109.400 108.800 0.100 0.000 2.432 57 G HA2 -0.245 3.716 3.960 0.000 0.000 0.219 57 G HA3 -0.245 3.716 3.960 0.000 0.000 0.219 57 G C 1.197 176.113 174.900 0.026 0.000 1.135 57 G CA 0.918 46.052 45.100 0.056 0.000 0.767 57 G HN 0.215 nan 8.290 nan 0.000 0.550 58 D N 0.375 120.767 120.400 -0.013 0.000 2.117 58 D HA -0.055 4.585 4.640 0.000 0.000 0.198 58 D C 2.139 178.315 176.300 -0.208 0.000 0.982 58 D CA 0.594 54.509 54.000 -0.142 0.000 0.828 58 D CB -0.277 40.380 40.800 -0.238 0.000 0.967 58 D HN 0.346 nan 8.370 nan 0.000 0.464 59 F N 1.380 121.322 119.950 -0.013 0.000 2.113 59 F HA -0.045 4.482 4.527 0.001 0.000 0.297 59 F C 2.464 178.270 175.800 0.009 0.000 1.103 59 F CA 0.856 58.855 58.000 -0.002 0.000 1.248 59 F CB -0.288 38.717 39.000 0.009 0.000 0.999 59 F HN -0.176 nan 8.300 nan 0.000 0.475 60 K N 0.493 121.009 120.400 0.194 0.000 2.063 60 K HA -0.207 4.113 4.320 0.000 0.000 0.208 60 K C 2.088 178.722 176.600 0.057 0.000 1.048 60 K CA 1.271 57.627 56.287 0.114 0.000 0.928 60 K CB 0.013 32.567 32.500 0.091 0.000 0.713 60 K HN -0.021 nan 8.250 nan 0.000 0.442 61 K N 0.494 120.907 120.400 0.022 0.000 2.152 61 K HA -0.155 4.165 4.320 0.000 0.000 0.206 61 K C 1.872 178.461 176.600 -0.018 0.000 1.048 61 K CA 1.370 57.651 56.287 -0.009 0.000 0.933 61 K CB -0.152 32.326 32.500 -0.037 0.000 0.721 61 K HN 0.239 nan 8.250 nan 0.000 0.447 62 R N -0.451 120.035 120.500 -0.024 0.000 2.317 62 R HA 0.077 4.417 4.340 0.000 0.000 0.208 62 R C 0.720 177.015 176.300 -0.009 0.000 0.914 62 R CA 0.466 56.535 56.100 -0.051 0.000 1.060 62 R CB 0.252 30.487 30.300 -0.107 0.000 1.015 62 R HN 0.292 nan 8.270 nan 0.000 0.498 63 G N 1.062 109.889 108.800 0.045 0.000 2.249 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.273 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.273 63 G C -0.109 174.877 174.900 0.144 0.000 1.036 63 G CA 0.113 45.262 45.100 0.083 0.000 0.824 63 G HN 0.163 nan 8.290 nan 0.000 0.504 64 V N 0.955 120.975 119.914 0.176 0.000 2.311 64 V HA 0.288 4.408 4.120 0.000 0.000 0.275 64 V C 0.815 177.038 176.094 0.214 0.000 1.022 64 V CA -0.805 61.649 62.300 0.256 0.000 0.830 64 V CB 1.262 33.300 31.823 0.358 0.000 1.012 64 V HN 0.370 nan 8.190 nan 0.000 0.452 65 K N 5.221 125.709 120.400 0.147 0.000 2.412 65 K HA 0.416 4.736 4.320 0.000 0.000 0.281 65 K C -0.722 176.055 176.600 0.294 0.000 1.027 65 K CA -0.078 56.292 56.287 0.138 0.000 0.989 65 K CB 0.760 33.172 32.500 -0.147 0.000 0.935 65 K HN 0.476 nan 8.250 nan 0.000 0.475 66 L N 4.216 125.626 121.223 0.312 0.000 2.317 66 L HA 0.579 4.919 4.340 0.000 0.000 0.281 66 L C -0.371 176.722 176.870 0.373 0.000 1.024 66 L CA -0.740 54.228 54.840 0.213 0.000 0.810 66 L CB 1.196 43.172 42.059 -0.139 0.000 1.240 66 L HN 0.594 nan 8.230 nan 0.000 0.427 67 I N 2.247 122.959 120.570 0.237 0.000 2.610 67 I HA 0.665 4.835 4.170 0.000 0.000 0.289 67 I C -0.672 175.293 176.117 -0.253 0.000 1.163 67 I CA -0.207 61.087 61.300 -0.010 0.000 1.044 67 I CB 1.695 39.481 38.000 -0.357 0.000 1.251 67 I HN 0.681 nan 8.210 nan 0.000 0.424 68 A N 7.189 129.731 122.820 -0.463 0.000 2.269 68 A HA 0.897 5.217 4.320 0.000 0.000 0.319 68 A C -1.398 175.922 177.584 -0.441 0.000 1.110 68 A CA -0.585 50.888 52.037 -0.941 0.000 0.847 68 A CB 1.365 19.952 19.000 -0.688 0.000 1.161 68 A HN 0.810 nan 8.150 nan 0.000 0.497 69 L N 0.842 121.837 121.223 -0.381 0.000 2.513 69 L HA 0.670 5.010 4.340 0.000 0.000 0.261 69 L C -0.321 176.358 176.870 -0.319 0.000 0.945 69 L CA 0.051 54.747 54.840 -0.240 0.000 0.848 69 L CB 2.045 43.988 42.059 -0.193 0.000 1.334 69 L HN 1.130 nan 8.230 nan 0.000 0.407 70 S N 1.723 117.272 115.700 -0.252 0.000 2.705 70 S HA 0.387 4.857 4.470 0.000 0.000 0.280 70 S C 0.151 174.691 174.600 -0.101 0.000 1.174 70 S CA -0.548 57.455 58.200 -0.328 0.000 0.823 70 S CB 1.415 64.174 63.200 -0.735 0.000 1.162 70 S HN 0.720 nan 8.310 nan 0.000 0.487 71 C N 1.598 120.825 119.300 -0.123 0.000 2.573 71 C HA 0.294 4.754 4.460 0.000 0.000 0.273 71 C C 0.574 175.515 174.990 -0.082 0.000 1.346 71 C CA -0.395 58.569 59.018 -0.089 0.000 1.702 71 C CB -2.051 25.636 27.740 -0.088 0.000 1.751 71 C HN 0.638 nan 8.230 nan 0.000 0.583 72 D N 2.228 122.583 120.400 -0.075 0.000 2.358 72 D HA 0.113 4.754 4.640 0.000 0.000 0.244 72 D C 0.069 176.158 176.300 -0.351 0.000 1.163 72 D CA 0.227 54.132 54.000 -0.158 0.000 0.945 72 D CB 0.704 41.434 40.800 -0.116 0.000 1.152 72 D HN 0.467 nan 8.370 nan 0.000 0.451 73 N N -1.340 117.190 118.700 -0.282 0.000 2.381 73 N HA -0.028 4.712 4.740 0.000 0.000 0.254 73 N C 0.761 176.027 175.510 -0.406 0.000 1.264 73 N CA -0.516 52.376 53.050 -0.263 0.000 0.942 73 N CB 0.447 38.862 38.487 -0.119 0.000 1.190 73 N HN 0.073 nan 8.380 nan 0.000 0.495 74 V N -0.406 119.378 119.914 -0.217 0.000 2.515 74 V HA -0.134 3.986 4.120 0.000 0.000 0.250 74 V C 2.306 178.388 176.094 -0.019 0.000 1.058 74 V CA 2.055 64.289 62.300 -0.110 0.000 1.064 74 V CB -1.491 30.334 31.823 0.003 0.000 0.675 74 V HN 0.868 nan 8.190 nan 0.000 0.461 75 A N -0.091 122.721 122.820 -0.013 0.000 1.930 75 A HA -0.216 4.104 4.320 0.000 0.000 0.217 75 A C 1.987 179.634 177.584 0.105 0.000 1.175 75 A CA 1.871 53.937 52.037 0.048 0.000 0.627 75 A CB -0.501 18.523 19.000 0.041 0.000 0.815 75 A HN 0.504 nan 8.150 nan 0.000 0.443 76 D N -0.815 119.635 120.400 0.084 0.000 2.144 76 D HA -0.102 4.538 4.640 0.000 0.000 0.200 76 D C 1.657 178.064 176.300 0.179 0.000 0.978 76 D CA 1.294 55.417 54.000 0.205 0.000 0.833 76 D CB -0.563 40.350 40.800 0.189 0.000 0.961 76 D HN 0.740 nan 8.370 nan 0.000 0.470 77 H N 0.473 119.605 119.070 0.103 0.000 2.352 77 H HA -0.040 4.516 4.556 0.000 0.000 0.299 77 H C 2.062 177.443 175.328 0.088 0.000 1.097 77 H CA 0.930 57.060 56.048 0.136 0.000 1.311 77 H CB 0.339 30.169 29.762 0.112 0.000 1.377 77 H HN 0.056 nan 8.280 nan 0.000 0.504 78 K N 0.526 121.044 120.400 0.197 0.000 2.025 78 K HA -0.154 4.166 4.320 0.000 0.000 0.207 78 K C 2.186 178.850 176.600 0.107 0.000 1.049 78 K CA 1.065 57.418 56.287 0.110 0.000 0.933 78 K CB 0.001 32.554 32.500 0.089 0.000 0.714 78 K HN 0.374 nan 8.250 nan 0.000 0.438 79 E N 0.030 120.337 120.200 0.177 0.000 2.047 79 E HA -0.208 4.142 4.350 0.000 0.000 0.191 79 E C 1.851 178.591 176.600 0.235 0.000 0.987 79 E CA 0.986 57.534 56.400 0.247 0.000 0.799 79 E CB -0.104 29.843 29.700 0.411 0.000 0.752 79 E HN 0.349 nan 8.360 nan 0.000 0.449 80 W N 1.575 122.756 121.300 -0.198 0.000 2.363 80 W HA -0.120 4.540 4.660 0.000 0.000 0.296 80 W C 2.334 178.721 176.519 -0.219 0.000 1.212 80 W CA 1.588 58.617 57.345 -0.526 0.000 1.260 80 W CB -0.543 28.256 29.460 -1.101 0.000 1.131 80 W HN -0.026 nan 8.180 nan 0.000 0.530 81 S N 0.545 116.119 115.700 -0.209 0.000 2.400 81 S HA -0.268 4.202 4.470 0.000 0.000 0.234 81 S C 1.600 176.031 174.600 -0.283 0.000 1.049 81 S CA 1.841 59.842 58.200 -0.333 0.000 1.039 81 S CB -0.392 62.699 63.200 -0.181 0.000 0.856 81 S HN 0.325 nan 8.310 nan 0.000 0.465 82 E N 1.063 121.182 120.200 -0.135 0.000 2.106 82 E HA -0.110 4.240 4.350 0.000 0.000 0.192 82 E C 1.671 178.214 176.600 -0.095 0.000 0.984 82 E CA 0.923 57.275 56.400 -0.081 0.000 0.806 82 E CB -0.474 29.227 29.700 0.002 0.000 0.750 82 E HN 0.498 nan 8.360 nan 0.000 0.458 83 D N 0.347 120.687 120.400 -0.100 0.000 2.117 83 D HA -0.101 4.539 4.640 0.000 0.000 0.198 83 D C 2.165 178.327 176.300 -0.231 0.000 0.982 83 D CA 0.638 54.586 54.000 -0.086 0.000 0.828 83 D CB -0.343 40.493 40.800 0.061 0.000 0.967 83 D HN -0.008 nan 8.370 nan 0.000 0.464 84 V N 1.090 120.703 119.914 -0.502 0.000 2.332 84 V HA -0.284 3.836 4.120 0.000 0.000 0.248 84 V C 2.303 178.236 176.094 -0.268 0.000 1.055 84 V CA 1.735 63.739 62.300 -0.495 0.000 1.038 84 V CB -0.389 30.968 31.823 -0.776 0.000 0.651 84 V HN 0.184 nan 8.190 nan 0.000 0.450 85 K N -0.859 119.402 120.400 -0.232 0.000 2.026 85 K HA -0.208 4.112 4.320 0.000 0.000 0.208 85 K C 2.330 178.870 176.600 -0.100 0.000 1.048 85 K CA 1.683 57.879 56.287 -0.152 0.000 0.929 85 K CB -0.686 31.735 32.500 -0.132 0.000 0.713 85 K HN 0.565 nan 8.250 nan 0.000 0.439 86 C N 1.359 120.608 119.300 -0.086 0.000 2.388 86 C HA -0.148 4.312 4.460 0.000 0.000 0.277 86 C C 2.394 177.359 174.990 -0.041 0.000 1.210 86 C CA 0.806 59.796 59.018 -0.047 0.000 1.743 86 C CB -0.945 26.778 27.740 -0.028 0.000 2.047 86 C HN 0.481 nan 8.230 nan 0.000 0.458 87 L N 1.252 122.445 121.223 -0.050 0.000 2.141 87 L HA -0.079 4.261 4.340 0.000 0.000 0.209 87 L C 2.810 179.659 176.870 -0.035 0.000 1.094 87 L CA 2.079 56.900 54.840 -0.031 0.000 0.763 87 L CB -0.500 41.543 42.059 -0.027 0.000 0.908 87 L HN 0.703 nan 8.230 nan 0.000 0.437 88 S N -0.851 114.814 115.700 -0.058 0.000 2.447 88 S HA -0.079 4.391 4.470 0.000 0.000 0.233 88 S C 1.650 176.231 174.600 -0.031 0.000 1.006 88 S CA 0.815 58.987 58.200 -0.047 0.000 0.957 88 S CB -0.249 62.914 63.200 -0.063 0.000 0.773 88 S HN 0.600 nan 8.310 nan 0.000 0.507 89 G N 0.095 108.876 108.800 -0.031 0.000 2.189 89 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 89 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 89 G C 0.070 174.956 174.900 -0.024 0.000 0.975 89 G CA 0.299 45.386 45.100 -0.022 0.000 0.644 89 G HN 0.806 nan 8.290 nan 0.000 0.537 90 V N 1.792 121.687 119.914 -0.032 0.000 2.439 90 V HA 0.487 4.607 4.120 0.000 0.000 0.282 90 V C 0.421 176.492 176.094 -0.038 0.000 1.039 90 V CA -0.860 61.422 62.300 -0.030 0.000 0.913 90 V CB 1.710 33.515 31.823 -0.030 0.000 0.983 90 V HN 0.220 nan 8.190 nan 0.000 0.460 91 K N 3.071 123.452 120.400 -0.030 0.000 2.110 91 K HA 0.801 5.121 4.320 0.000 0.000 0.263 91 K C 0.282 176.862 176.600 -0.033 0.000 0.975 91 K CA -0.051 56.217 56.287 -0.032 0.000 0.895 91 K CB 1.814 34.301 32.500 -0.022 0.000 1.060 91 K HN 1.073 nan 8.250 nan 0.000 0.448 92 G N 1.923 110.699 108.800 -0.039 0.000 2.334 92 G HA2 -0.086 3.874 3.960 0.000 0.000 0.566 92 G HA3 -0.086 3.874 3.960 0.000 0.000 0.566 92 G C -1.403 173.463 174.900 -0.057 0.000 1.413 92 G CA -1.027 44.050 45.100 -0.039 0.000 0.993 92 G HN 0.459 nan 8.290 nan 0.000 0.642 93 D N 0.755 121.124 120.400 -0.052 0.000 2.362 93 D HA 0.299 4.939 4.640 0.000 0.000 0.238 93 D C 1.333 177.566 176.300 -0.111 0.000 1.212 93 D CA 0.072 54.030 54.000 -0.069 0.000 0.902 93 D CB 0.261 41.034 40.800 -0.044 0.000 1.180 93 D HN 0.300 nan 8.370 nan 0.000 0.445 94 M N 2.235 121.739 119.600 -0.161 0.000 2.269 94 M HA 0.033 4.513 4.480 0.000 0.000 0.350 94 M C -1.345 174.809 176.300 -0.244 0.000 1.429 94 M CA -1.103 54.022 55.300 -0.293 0.000 1.063 94 M CB -0.126 32.250 32.600 -0.374 0.000 1.841 94 M HN 0.163 nan 8.290 nan 0.000 0.455 95 P HA 0.053 nan 4.420 nan 0.000 0.253 95 P C -1.223 176.133 177.300 0.093 0.000 1.260 95 P CA 0.634 63.708 63.100 -0.043 0.000 0.800 95 P CB -0.177 31.553 31.700 0.049 0.000 1.162 96 Y N -3.289 117.045 120.300 0.057 0.000 2.581 96 Y HA 0.753 5.303 4.550 -0.000 0.000 0.337 96 Y C -3.231 172.694 175.900 0.041 0.000 1.108 96 Y CA -3.501 54.658 58.100 0.100 0.000 1.033 96 Y CB -0.206 38.323 38.460 0.114 0.000 1.318 96 Y HN -0.344 nan 8.280 nan 0.000 0.459 97 P HA 0.481 nan 4.420 nan 0.000 0.276 97 P C -0.920 176.415 177.300 0.060 0.000 1.244 97 P CA -0.353 62.783 63.100 0.061 0.000 0.801 97 P CB 1.190 32.864 31.700 -0.042 0.000 1.006 98 I N 1.622 122.181 120.570 -0.019 0.000 2.410 98 I HA 0.355 4.525 4.170 0.000 0.000 0.286 98 I C 0.227 176.319 176.117 -0.041 0.000 1.009 98 I CA -0.822 60.402 61.300 -0.126 0.000 1.111 98 I CB 1.074 38.859 38.000 -0.357 0.000 1.262 98 I HN 0.153 nan 8.210 nan 0.000 0.443 99 I N 4.847 125.384 120.570 -0.054 0.000 2.634 99 I HA 0.225 4.395 4.170 0.000 0.000 0.284 99 I C 0.783 177.016 176.117 0.193 0.000 1.124 99 I CA 0.147 61.468 61.300 0.034 0.000 1.417 99 I CB 0.984 38.963 38.000 -0.036 0.000 1.396 99 I HN 0.667 nan 8.210 nan 0.000 0.571 100 A N 4.231 127.154 122.820 0.172 0.000 2.322 100 A HA 0.275 4.595 4.320 0.000 0.000 0.327 100 A C -0.228 177.346 177.584 -0.016 0.000 1.394 100 A CA -0.409 51.688 52.037 0.101 0.000 0.921 100 A CB 0.110 19.081 19.000 -0.048 0.000 1.153 100 A HN 0.719 nan 8.150 nan 0.000 0.523 101 D N 2.485 122.856 120.400 -0.049 0.000 3.110 101 D HA 0.150 4.790 4.640 0.000 0.000 0.254 101 D C 0.969 177.217 176.300 -0.087 0.000 1.283 101 D CA 0.074 54.015 54.000 -0.100 0.000 0.944 101 D CB 0.042 40.754 40.800 -0.147 0.000 1.066 101 D HN 0.650 nan 8.370 nan 0.000 0.496 102 E N -0.818 119.338 120.200 -0.073 0.000 2.204 102 E HA -0.147 4.203 4.350 0.000 0.000 0.195 102 E C 1.648 178.211 176.600 -0.062 0.000 0.990 102 E CA 1.327 57.687 56.400 -0.068 0.000 0.821 102 E CB 0.162 29.825 29.700 -0.062 0.000 0.750 102 E HN 0.476 nan 8.360 nan 0.000 0.477 103 T N -2.078 112.438 114.554 -0.063 0.000 3.129 103 T HA 0.073 4.423 4.350 0.000 0.000 0.251 103 T C 0.745 175.406 174.700 -0.065 0.000 1.117 103 T CA -0.043 62.023 62.100 -0.058 0.000 1.034 103 T CB 0.126 68.963 68.868 -0.053 0.000 0.968 103 T HN -0.022 nan 8.240 nan 0.000 0.526 104 R N 0.318 120.771 120.500 -0.078 0.000 4.000 104 R HA -0.213 4.127 4.340 0.000 0.000 0.362 104 R C 1.051 177.291 176.300 -0.099 0.000 1.183 104 R CA 1.158 57.207 56.100 -0.085 0.000 1.011 104 R CB -2.419 27.842 30.300 -0.065 0.000 1.501 104 R HN 0.797 nan 8.270 nan 0.000 0.553 105 E N 0.623 120.757 120.200 -0.110 0.000 2.033 105 E HA -0.214 4.136 4.350 0.000 0.000 0.199 105 E C 1.421 177.918 176.600 -0.172 0.000 1.011 105 E CA 1.932 58.258 56.400 -0.124 0.000 0.815 105 E CB -0.163 29.465 29.700 -0.120 0.000 0.755 105 E HN 0.558 nan 8.360 nan 0.000 0.451 106 L N 0.271 121.352 121.223 -0.237 0.000 2.072 106 L HA -0.039 4.301 4.340 0.000 0.000 0.205 106 L C 2.742 179.477 176.870 -0.225 0.000 1.079 106 L CA 0.757 55.401 54.840 -0.327 0.000 0.752 106 L CB -0.556 41.203 42.059 -0.501 0.000 0.906 106 L HN 0.281 nan 8.230 nan 0.000 0.436 107 A N 0.069 122.792 122.820 -0.161 0.000 1.896 107 A HA -0.227 4.093 4.320 0.000 0.000 0.220 107 A C 2.329 179.869 177.584 -0.074 0.000 1.206 107 A CA 2.531 54.513 52.037 -0.092 0.000 0.647 107 A CB -1.008 17.945 19.000 -0.079 0.000 0.828 107 A HN 0.206 nan 8.150 nan 0.000 0.455 108 V N -0.380 119.481 119.914 -0.088 0.000 2.302 108 V HA -0.201 3.919 4.120 0.000 0.000 0.243 108 V C 2.480 178.522 176.094 -0.086 0.000 1.036 108 V CA 2.181 64.439 62.300 -0.071 0.000 1.020 108 V CB -0.684 31.100 31.823 -0.065 0.000 0.657 108 V HN 0.633 nan 8.190 nan 0.000 0.453 109 K N -0.084 120.239 120.400 -0.128 0.000 2.074 109 K HA -0.167 4.153 4.320 0.000 0.000 0.209 109 K C 1.801 178.289 176.600 -0.187 0.000 1.048 109 K CA 1.646 57.837 56.287 -0.159 0.000 0.926 109 K CB -0.197 32.180 32.500 -0.205 0.000 0.713 109 K HN 0.379 nan 8.250 nan 0.000 0.444 110 L N -0.160 120.938 121.223 -0.209 0.000 2.591 110 L HA 0.132 4.472 4.340 0.000 0.000 0.228 110 L C 0.837 177.716 176.870 0.016 0.000 1.133 110 L CA 0.290 54.999 54.840 -0.218 0.000 0.880 110 L CB 0.046 41.890 42.059 -0.358 0.000 1.033 110 L HN 0.475 nan 8.230 nan 0.000 0.450 111 G N 2.058 110.864 108.800 0.010 0.000 2.273 111 G HA2 -0.323 3.637 3.960 0.000 0.000 0.280 111 G HA3 -0.323 3.637 3.960 0.000 0.000 0.280 111 G C 0.585 175.549 174.900 0.108 0.000 1.047 111 G CA 0.762 45.896 45.100 0.057 0.000 0.869 111 G HN 0.609 nan 8.290 nan 0.000 0.502 112 M N -1.867 117.796 119.600 0.104 0.000 2.685 112 M HA 0.597 5.077 4.480 0.000 0.000 0.355 112 M C 0.068 176.400 176.300 0.053 0.000 1.197 112 M CA -0.537 54.833 55.300 0.117 0.000 0.947 112 M CB 0.805 33.531 32.600 0.209 0.000 1.346 112 M HN -0.103 nan 8.290 nan 0.000 0.516 113 V N 2.056 121.987 119.914 0.028 0.000 2.572 113 V HA 0.056 4.176 4.120 0.000 0.000 0.291 113 V C 0.052 176.156 176.094 0.017 0.000 1.039 113 V CA 0.077 62.382 62.300 0.008 0.000 1.055 113 V CB 0.750 32.572 31.823 -0.002 0.000 0.969 113 V HN 0.445 nan 8.190 nan 0.000 0.482 114 D N 6.499 126.907 120.400 0.013 0.000 2.414 114 D HA 0.139 4.779 4.640 0.000 0.000 0.242 114 D C -1.100 175.207 176.300 0.013 0.000 1.129 114 D CA -0.940 53.071 54.000 0.019 0.000 0.885 114 D CB 1.221 42.032 40.800 0.018 0.000 1.198 114 D HN 0.340 nan 8.370 nan 0.000 0.437 115 P HA -0.007 nan 4.420 nan 0.000 0.231 115 P C -0.140 177.164 177.300 0.006 0.000 1.168 115 P CA 0.846 63.952 63.100 0.010 0.000 0.779 115 P CB 0.579 32.285 31.700 0.010 0.000 0.844 116 D N -1.144 119.261 120.400 0.008 0.000 2.531 116 D HA 0.049 4.689 4.640 0.000 0.000 0.263 116 D C 0.368 176.671 176.300 0.006 0.000 1.057 116 D CA 0.418 54.422 54.000 0.007 0.000 0.909 116 D CB 0.367 41.172 40.800 0.009 0.000 1.236 116 D HN 0.105 nan 8.370 nan 0.000 0.494 117 E N 1.853 122.057 120.200 0.007 0.000 2.200 117 E HA 0.435 4.785 4.350 0.000 0.000 0.283 117 E C 0.037 176.635 176.600 -0.004 0.000 1.015 117 E CA 0.039 56.442 56.400 0.004 0.000 0.819 117 E CB 1.998 31.703 29.700 0.009 0.000 1.081 117 E HN 0.084 nan 8.360 nan 0.000 0.397 118 R N 0.163 120.659 120.500 -0.007 0.000 2.808 118 R HA 0.358 4.698 4.340 0.000 0.000 0.272 118 R C 0.030 176.321 176.300 -0.014 0.000 0.995 118 R CA -0.719 55.373 56.100 -0.012 0.000 0.917 118 R CB 1.524 31.818 30.300 -0.011 0.000 1.217 118 R HN 0.560 nan 8.270 nan 0.000 0.471 119 T N -1.383 113.160 114.554 -0.019 0.000 2.734 119 T HA -0.048 4.302 4.350 0.000 0.000 0.314 119 T C 1.368 176.059 174.700 -0.015 0.000 1.057 119 T CA -0.031 62.058 62.100 -0.019 0.000 1.047 119 T CB 0.778 69.632 68.868 -0.023 0.000 0.991 119 T HN 0.679 nan 8.240 nan 0.000 0.540 120 S N -0.398 115.293 115.700 -0.015 0.000 2.500 120 S HA -0.111 4.359 4.470 0.000 0.000 0.239 120 S C 1.709 176.301 174.600 -0.013 0.000 0.989 120 S CA 0.937 59.130 58.200 -0.013 0.000 0.951 120 S CB -1.234 61.958 63.200 -0.013 0.000 0.759 120 S HN 1.031 nan 8.310 nan 0.000 0.523 121 T N -3.016 111.529 114.554 -0.015 0.000 3.122 121 T HA 0.540 4.890 4.350 0.000 0.000 0.250 121 T C 1.470 176.161 174.700 -0.015 0.000 1.067 121 T CA 0.326 62.417 62.100 -0.015 0.000 0.966 121 T CB -0.063 68.795 68.868 -0.017 0.000 1.002 121 T HN 0.999 nan 8.240 nan 0.000 0.542 122 G N 1.839 110.630 108.800 -0.015 0.000 2.162 122 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 122 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 122 G C 0.122 175.012 174.900 -0.017 0.000 0.976 122 G CA 0.067 45.158 45.100 -0.014 0.000 0.655 122 G HN 0.486 nan 8.290 nan 0.000 0.533 123 M N 1.031 120.619 119.600 -0.021 0.000 2.200 123 M HA 0.258 4.738 4.480 0.000 0.000 0.355 123 M C -1.816 174.469 176.300 -0.026 0.000 1.283 123 M CA -1.765 53.520 55.300 -0.025 0.000 1.124 123 M CB 0.154 32.736 32.600 -0.030 0.000 1.625 123 M HN -0.052 nan 8.290 nan 0.000 0.463 124 P HA 0.362 nan 4.420 nan 0.000 0.271 124 P C -0.861 176.418 177.300 -0.035 0.000 1.233 124 P CA -0.159 62.925 63.100 -0.027 0.000 0.789 124 P CB 0.581 32.264 31.700 -0.028 0.000 0.951 125 L N -0.841 120.363 121.223 -0.033 0.000 2.415 125 L HA 0.488 4.828 4.340 0.000 0.000 0.256 125 L C 0.543 177.391 176.870 -0.037 0.000 1.010 125 L CA -0.915 53.898 54.840 -0.045 0.000 0.826 125 L CB 2.168 44.202 42.059 -0.041 0.000 1.405 125 L HN 0.335 nan 8.230 nan 0.000 0.410 126 T N -2.399 112.123 114.554 -0.054 0.000 2.816 126 T HA 0.391 4.741 4.350 0.000 0.000 0.282 126 T C 0.454 175.152 174.700 -0.002 0.000 0.993 126 T CA -0.725 61.358 62.100 -0.030 0.000 0.994 126 T CB 1.326 70.163 68.868 -0.050 0.000 1.025 126 T HN 0.798 nan 8.240 nan 0.000 0.529 127 C N 0.632 119.950 119.300 0.030 0.000 2.372 127 C HA 0.634 5.094 4.460 0.000 0.000 0.352 127 C C 0.586 175.624 174.990 0.081 0.000 2.624 127 C CA -1.325 57.727 59.018 0.057 0.000 1.817 127 C CB -0.316 27.462 27.740 0.064 0.000 2.051 127 C HN 0.923 nan 8.230 nan 0.000 0.412 128 R N 1.234 121.800 120.500 0.109 0.000 2.755 128 R HA 0.561 4.901 4.340 0.000 0.000 0.268 128 R C -0.168 176.150 176.300 0.029 0.000 1.295 128 R CA 0.120 56.293 56.100 0.122 0.000 1.379 128 R CB 0.346 30.741 30.300 0.158 0.000 1.170 128 R HN 0.818 nan 8.270 nan 0.000 0.584 129 A N 1.939 124.762 122.820 0.004 0.000 2.316 129 A HA 0.592 4.912 4.320 0.000 0.000 0.284 129 A C -0.081 177.372 177.584 -0.217 0.000 1.115 129 A CA -0.487 51.447 52.037 -0.172 0.000 0.812 129 A CB 1.056 19.973 19.000 -0.138 0.000 1.064 129 A HN 0.350 nan 8.150 nan 0.000 0.489 130 V N 1.476 121.120 119.914 -0.450 0.000 2.638 130 V HA 0.535 4.655 4.120 0.000 0.000 0.306 130 V C -1.343 174.446 176.094 -0.507 0.000 1.052 130 V CA -0.270 61.852 62.300 -0.297 0.000 0.885 130 V CB 1.244 32.955 31.823 -0.187 0.000 0.999 130 V HN 0.700 nan 8.190 nan 0.000 0.424 131 F N 4.190 124.206 119.950 0.111 0.000 2.493 131 F HA 0.634 5.161 4.527 -0.000 0.000 0.329 131 F C 0.068 175.903 175.800 0.058 0.000 1.126 131 F CA -0.670 57.380 58.000 0.083 0.000 0.937 131 F CB 1.669 40.701 39.000 0.054 0.000 1.146 131 F HN 0.233 nan 8.300 nan 0.000 0.442 132 I N 5.258 125.976 120.570 0.247 0.000 2.321 132 I HA 0.416 4.586 4.170 0.000 0.000 0.291 132 I C -0.621 175.631 176.117 0.224 0.000 0.998 132 I CA -0.472 60.982 61.300 0.256 0.000 1.227 132 I CB 1.236 39.405 38.000 0.281 0.000 1.368 132 I HN 0.452 nan 8.210 nan 0.000 0.466 133 I N 5.059 125.730 120.570 0.169 0.000 2.433 133 I HA 0.471 4.641 4.170 0.000 0.000 0.292 133 I C 0.736 176.745 176.117 -0.181 0.000 1.001 133 I CA -0.230 61.074 61.300 0.007 0.000 1.119 133 I CB 1.966 39.947 38.000 -0.032 0.000 1.289 133 I HN 0.568 nan 8.210 nan 0.000 0.438 134 G N 5.029 113.550 108.800 -0.465 0.000 2.502 134 G HA2 0.388 4.348 3.960 0.000 0.000 0.305 134 G HA3 0.388 4.348 3.960 0.000 0.000 0.305 134 G C -1.807 172.655 174.900 -0.730 0.000 1.190 134 G CA -1.166 43.265 45.100 -1.115 0.000 0.933 134 G HN 0.433 nan 8.290 nan 0.000 0.503 135 P HA -0.089 nan 4.420 nan 0.000 0.223 135 P C 0.754 177.859 177.300 -0.326 0.000 1.144 135 P CA 1.183 64.022 63.100 -0.435 0.000 0.783 135 P CB 0.128 31.631 31.700 -0.328 0.000 0.771 136 D N -0.433 119.772 120.400 -0.325 0.000 2.363 136 D HA -0.093 4.547 4.640 0.000 0.000 0.226 136 D C 0.691 176.862 176.300 -0.214 0.000 1.020 136 D CA 0.153 54.022 54.000 -0.220 0.000 0.892 136 D CB -0.445 40.255 40.800 -0.167 0.000 0.900 136 D HN -0.010 nan 8.370 nan 0.000 0.531 137 K N -0.942 119.293 120.400 -0.275 0.000 3.500 137 K HA -0.194 4.126 4.320 0.000 0.000 0.313 137 K C -0.280 176.295 176.600 -0.041 0.000 1.338 137 K CA 0.707 56.836 56.287 -0.264 0.000 0.963 137 K CB -2.205 29.965 32.500 -0.551 0.000 1.267 137 K HN 0.424 nan 8.250 nan 0.000 0.448 138 K N 0.999 121.368 120.400 -0.052 0.000 2.143 138 K HA 0.331 4.651 4.320 0.000 0.000 0.272 138 K C 0.280 176.929 176.600 0.081 0.000 1.001 138 K CA -0.954 55.360 56.287 0.044 0.000 0.915 138 K CB 0.945 33.448 32.500 0.004 0.000 1.047 138 K HN -0.001 nan 8.250 nan 0.000 0.458 139 L N 3.529 124.870 121.223 0.196 0.000 2.477 139 L HA -0.014 4.326 4.340 0.000 0.000 0.272 139 L C 0.545 177.519 176.870 0.174 0.000 1.157 139 L CA 0.809 55.795 54.840 0.243 0.000 0.889 139 L CB 0.371 42.652 42.059 0.370 0.000 1.158 139 L HN 0.527 nan 8.230 nan 0.000 0.473 140 K N 5.416 125.921 120.400 0.176 0.000 2.335 140 K HA 0.365 4.685 4.320 0.000 0.000 0.195 140 K C -0.279 176.429 176.600 0.180 0.000 1.058 140 K CA 0.290 56.683 56.287 0.176 0.000 0.988 140 K CB 0.334 32.979 32.500 0.242 0.000 0.880 140 K HN 0.650 nan 8.250 nan 0.000 0.513 141 L N 0.125 121.465 121.223 0.194 0.000 2.612 141 L HA 0.304 4.644 4.340 0.000 0.000 0.256 141 L C -1.770 175.188 176.870 0.146 0.000 0.949 141 L CA -0.317 54.613 54.840 0.150 0.000 0.867 141 L CB 2.046 44.181 42.059 0.127 0.000 1.417 141 L HN 0.141 nan 8.230 nan 0.000 0.414 142 S N 3.789 119.543 115.700 0.091 0.000 2.579 142 S HA 0.826 5.296 4.470 0.000 0.000 0.272 142 S C -1.020 173.540 174.600 -0.068 0.000 1.141 142 S CA -0.689 57.502 58.200 -0.014 0.000 0.843 142 S CB 1.926 65.159 63.200 0.055 0.000 1.122 142 S HN 0.974 nan 8.310 nan 0.000 0.468 143 I N -0.810 119.645 120.570 -0.192 0.000 2.722 143 I HA 0.663 4.833 4.170 0.000 0.000 0.295 143 I C -2.049 173.975 176.117 -0.154 0.000 1.161 143 I CA -1.446 59.780 61.300 -0.123 0.000 1.032 143 I CB 1.901 39.773 38.000 -0.213 0.000 1.244 143 I HN 0.679 nan 8.210 nan 0.000 0.421 144 L N 6.045 127.283 121.223 0.026 0.000 2.342 144 L HA 0.499 4.839 4.340 0.000 0.000 0.276 144 L C -1.357 175.668 176.870 0.258 0.000 0.997 144 L CA -0.588 54.287 54.840 0.058 0.000 0.838 144 L CB 1.335 43.424 42.059 0.051 0.000 1.224 144 L HN 0.522 nan 8.230 nan 0.000 0.416 145 Y N 3.841 124.115 120.300 -0.043 0.000 2.387 145 Y HA 0.511 5.061 4.550 0.000 0.000 0.336 145 Y C -1.984 173.915 175.900 -0.002 0.000 1.067 145 Y CA -3.086 54.999 58.100 -0.025 0.000 1.114 145 Y CB 1.501 39.940 38.460 -0.035 0.000 1.208 145 Y HN 0.355 nan 8.280 nan 0.000 0.458 146 P HA 0.109 nan 4.420 nan 0.000 0.275 146 P C -0.034 177.322 177.300 0.095 0.000 1.266 146 P CA 0.034 63.179 63.100 0.075 0.000 0.793 146 P CB 1.012 32.727 31.700 0.024 0.000 1.074 147 A N 0.502 123.367 122.820 0.074 0.000 2.067 147 A HA -0.112 4.208 4.320 0.000 0.000 0.219 147 A C 1.918 179.550 177.584 0.079 0.000 1.158 147 A CA 2.119 54.206 52.037 0.083 0.000 0.661 147 A CB -1.933 17.104 19.000 0.061 0.000 0.801 147 A HN 0.687 nan 8.150 nan 0.000 0.452 148 T N -3.686 110.902 114.554 0.056 0.000 3.035 148 T HA 0.045 4.395 4.350 0.000 0.000 0.268 148 T C 0.568 175.298 174.700 0.049 0.000 1.109 148 T CA 1.370 63.495 62.100 0.043 0.000 1.119 148 T CB -0.290 68.588 68.868 0.018 0.000 0.900 148 T HN 0.191 nan 8.240 nan 0.000 0.503 149 T N 2.084 116.677 114.554 0.065 0.000 3.009 149 T HA 0.592 4.942 4.350 0.000 0.000 0.346 149 T C 0.501 175.297 174.700 0.160 0.000 1.092 149 T CA -0.780 61.358 62.100 0.064 0.000 1.080 149 T CB 0.939 69.784 68.868 -0.039 0.000 1.037 149 T HN 0.457 nan 8.240 nan 0.000 0.487 150 G N 2.604 111.492 108.800 0.147 0.000 2.474 150 G HA2 0.242 4.202 3.960 0.000 0.000 0.233 150 G HA3 0.242 4.202 3.960 0.000 0.000 0.233 150 G C 0.112 175.121 174.900 0.182 0.000 1.278 150 G CA -0.316 44.886 45.100 0.171 0.000 0.861 150 G HN 0.596 nan 8.290 nan 0.000 0.567 151 R N 0.248 120.790 120.500 0.070 0.000 2.577 151 R HA 0.188 4.529 4.340 0.000 0.000 0.269 151 R C 0.061 176.237 176.300 -0.208 0.000 1.084 151 R CA -0.649 55.329 56.100 -0.203 0.000 1.163 151 R CB 0.519 30.360 30.300 -0.764 0.000 1.100 151 R HN 0.541 nan 8.270 nan 0.000 0.547 152 N N 1.406 119.947 118.700 -0.265 0.000 2.546 152 N HA 0.083 4.823 4.740 0.000 0.000 0.238 152 N C -0.423 174.917 175.510 -0.283 0.000 0.984 152 N CA -0.175 52.784 53.050 -0.151 0.000 0.935 152 N CB 0.405 38.868 38.487 -0.040 0.000 1.122 152 N HN 0.424 nan 8.380 nan 0.000 0.510 153 F N 1.015 120.952 119.950 -0.023 0.000 2.558 153 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 153 F C 2.421 178.207 175.800 -0.023 0.000 1.119 153 F CA 0.590 58.578 58.000 -0.020 0.000 1.451 153 F CB 0.001 38.994 39.000 -0.011 0.000 1.091 153 F HN 0.543 nan 8.300 nan 0.000 0.563 154 S N -0.465 115.288 115.700 0.089 0.000 2.406 154 S HA -0.197 4.273 4.470 0.000 0.000 0.228 154 S C 1.917 176.507 174.600 -0.017 0.000 1.020 154 S CA 1.124 59.332 58.200 0.013 0.000 0.965 154 S CB -0.442 62.757 63.200 -0.001 0.000 0.798 154 S HN 0.350 nan 8.310 nan 0.000 0.488 155 E N 1.854 122.040 120.200 -0.024 0.000 2.110 155 E HA -0.077 4.273 4.350 0.000 0.000 0.193 155 E C 1.639 178.227 176.600 -0.021 0.000 0.988 155 E CA 1.274 57.660 56.400 -0.024 0.000 0.804 155 E CB -0.703 28.979 29.700 -0.030 0.000 0.745 155 E HN 0.675 nan 8.360 nan 0.000 0.458 156 I N 0.013 120.565 120.570 -0.029 0.000 2.179 156 I HA -0.274 3.896 4.170 0.000 0.000 0.242 156 I C 2.321 178.460 176.117 0.036 0.000 1.088 156 I CA 0.987 62.304 61.300 0.028 0.000 1.357 156 I CB -0.252 37.804 38.000 0.095 0.000 1.051 156 I HN 0.150 nan 8.210 nan 0.000 0.409 157 L N -0.042 121.157 121.223 -0.041 0.000 2.046 157 L HA -0.235 4.105 4.340 0.000 0.000 0.208 157 L C 2.760 179.577 176.870 -0.089 0.000 1.077 157 L CA 1.322 56.059 54.840 -0.170 0.000 0.747 157 L CB -0.564 41.320 42.059 -0.292 0.000 0.896 157 L HN 0.205 nan 8.230 nan 0.000 0.432 158 R N 0.191 120.667 120.500 -0.041 0.000 2.094 158 R HA -0.198 4.142 4.340 0.000 0.000 0.239 158 R C 2.309 178.679 176.300 0.117 0.000 1.137 158 R CA 2.413 58.527 56.100 0.023 0.000 0.943 158 R CB -0.370 29.948 30.300 0.030 0.000 0.850 158 R HN 0.393 nan 8.270 nan 0.000 0.433 159 V N -1.432 118.527 119.914 0.076 0.000 2.515 159 V HA -0.122 3.998 4.120 0.000 0.000 0.250 159 V C 2.146 178.252 176.094 0.021 0.000 1.058 159 V CA 1.507 63.851 62.300 0.073 0.000 1.064 159 V CB -0.559 31.298 31.823 0.057 0.000 0.675 159 V HN 0.278 nan 8.190 nan 0.000 0.461 160 I N 1.031 121.591 120.570 -0.017 0.000 2.208 160 I HA -0.219 3.951 4.170 0.000 0.000 0.245 160 I C 2.527 178.536 176.117 -0.180 0.000 1.097 160 I CA 2.173 63.394 61.300 -0.132 0.000 1.363 160 I CB -0.551 37.377 38.000 -0.121 0.000 1.051 160 I HN 0.304 nan 8.210 nan 0.000 0.413 161 D N -0.066 120.306 120.400 -0.046 0.000 2.104 161 D HA -0.208 4.432 4.640 0.000 0.000 0.194 161 D C 2.302 178.666 176.300 0.106 0.000 0.994 161 D CA 1.775 55.813 54.000 0.063 0.000 0.830 161 D CB -0.327 40.572 40.800 0.165 0.000 0.959 161 D HN 0.240 nan 8.370 nan 0.000 0.452 162 S N -0.329 115.437 115.700 0.109 0.000 2.368 162 S HA -0.067 4.403 4.470 0.000 0.000 0.224 162 S C 2.157 176.653 174.600 -0.174 0.000 1.029 162 S CA 0.549 58.620 58.200 -0.216 0.000 0.988 162 S CB -0.236 62.816 63.200 -0.247 0.000 0.838 162 S HN 0.167 nan 8.310 nan 0.000 0.462 163 L N 0.955 122.106 121.223 -0.121 0.000 2.027 163 L HA -0.102 4.238 4.340 0.000 0.000 0.206 163 L C 2.935 179.722 176.870 -0.138 0.000 1.074 163 L CA 1.427 56.224 54.840 -0.072 0.000 0.745 163 L CB -0.584 41.461 42.059 -0.024 0.000 0.898 163 L HN 0.408 nan 8.230 nan 0.000 0.433 164 Q N -0.410 119.157 119.800 -0.388 0.000 2.124 164 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 164 Q C 2.196 178.151 176.000 -0.075 0.000 0.977 164 Q CA 1.380 56.995 55.803 -0.312 0.000 0.850 164 Q CB -0.253 28.202 28.738 -0.471 0.000 0.901 164 Q HN 0.364 nan 8.270 nan 0.000 0.429 165 L N 0.900 122.078 121.223 -0.075 0.000 2.005 165 L HA -0.132 4.208 4.340 0.000 0.000 0.207 165 L C 2.418 179.270 176.870 -0.029 0.000 1.072 165 L CA 2.447 57.266 54.840 -0.035 0.000 0.744 165 L CB -0.962 41.064 42.059 -0.055 0.000 0.895 165 L HN 0.279 nan 8.230 nan 0.000 0.433 166 T N -2.964 111.550 114.554 -0.068 0.000 3.072 166 T HA 0.033 4.383 4.350 0.000 0.000 0.266 166 T C 1.826 176.542 174.700 0.026 0.000 1.127 166 T CA 0.713 62.786 62.100 -0.046 0.000 1.107 166 T CB -0.718 68.096 68.868 -0.090 0.000 0.910 166 T HN 0.391 nan 8.240 nan 0.000 0.513 167 A N 1.930 124.795 122.820 0.074 0.000 1.933 167 A HA -0.087 4.233 4.320 0.000 0.000 0.218 167 A C 2.365 180.005 177.584 0.094 0.000 1.175 167 A CA 1.447 53.562 52.037 0.130 0.000 0.628 167 A CB -0.485 18.671 19.000 0.260 0.000 0.814 167 A HN 0.688 nan 8.150 nan 0.000 0.444 168 Q N -1.185 118.660 119.800 0.076 0.000 2.396 168 Q HA 0.157 4.497 4.340 0.000 0.000 0.220 168 Q C -0.057 175.977 176.000 0.057 0.000 0.900 168 Q CA 0.366 56.208 55.803 0.064 0.000 0.925 168 Q CB 0.379 29.153 28.738 0.061 0.000 1.065 168 Q HN 0.264 nan 8.270 nan 0.000 0.535 169 K N 0.787 121.222 120.400 0.059 0.000 2.350 169 K HA 0.369 4.689 4.320 0.000 0.000 0.241 169 K C -0.526 176.133 176.600 0.099 0.000 0.994 169 K CA -0.600 55.739 56.287 0.087 0.000 0.839 169 K CB 1.396 33.958 32.500 0.103 0.000 1.244 169 K HN -0.155 nan 8.250 nan 0.000 0.443 170 K N 1.480 121.993 120.400 0.188 0.000 3.141 170 K HA 0.159 4.479 4.320 0.000 0.000 0.248 170 K C 0.081 176.760 176.600 0.132 0.000 1.282 170 K CA -0.212 56.186 56.287 0.185 0.000 1.251 170 K CB -0.054 32.594 32.500 0.247 0.000 1.533 170 K HN 0.391 nan 8.250 nan 0.000 0.409 171 V N -3.386 116.539 119.914 0.019 0.000 3.158 171 V HA 0.943 5.063 4.120 0.000 0.000 0.311 171 V C -0.976 175.039 176.094 -0.132 0.000 1.181 171 V CA -1.258 60.976 62.300 -0.111 0.000 1.054 171 V CB 1.917 33.655 31.823 -0.143 0.000 1.085 171 V HN 0.115 nan 8.190 nan 0.000 0.446 172 A N 0.810 123.517 122.820 -0.189 0.000 2.515 172 A HA 0.892 5.212 4.320 0.000 0.000 0.298 172 A C -0.223 177.177 177.584 -0.307 0.000 1.059 172 A CA -0.087 51.822 52.037 -0.212 0.000 0.698 172 A CB 1.726 20.642 19.000 -0.141 0.000 1.289 172 A HN 1.800 nan 8.150 nan 0.000 0.404 173 T N 1.110 115.418 114.554 -0.410 0.000 2.799 173 T HA 0.732 5.082 4.350 0.000 0.000 0.286 173 T C -2.103 172.458 174.700 -0.231 0.000 0.973 173 T CA -1.456 60.280 62.100 -0.608 0.000 1.035 173 T CB 1.072 69.206 68.868 -1.225 0.000 0.932 173 T HN 0.491 nan 8.240 nan 0.000 0.469 174 P HA 0.374 nan 4.420 nan 0.000 0.277 174 P C -0.155 177.211 177.300 0.109 0.000 1.276 174 P CA -0.670 62.453 63.100 0.038 0.000 0.788 174 P CB 0.134 31.887 31.700 0.090 0.000 1.114 175 A N 0.534 123.408 122.820 0.089 0.000 2.567 175 A HA 0.040 4.360 4.320 0.000 0.000 0.240 175 A C 0.749 178.411 177.584 0.130 0.000 1.053 175 A CA 0.648 52.739 52.037 0.090 0.000 0.755 175 A CB -1.169 17.871 19.000 0.067 0.000 0.978 175 A HN 0.705 nan 8.150 nan 0.000 0.507 176 D N -0.568 119.909 120.400 0.129 0.000 3.079 176 D HA -0.180 4.460 4.640 0.000 0.000 0.214 176 D C -0.120 176.268 176.300 0.147 0.000 1.145 176 D CA 1.592 55.660 54.000 0.113 0.000 0.958 176 D CB -1.737 39.105 40.800 0.070 0.000 1.117 176 D HN 0.851 nan 8.370 nan 0.000 0.416 177 W N 2.216 123.518 121.300 0.004 0.000 2.314 177 W HA 0.091 4.750 4.660 -0.002 0.000 0.339 177 W C 0.355 176.868 176.519 -0.011 0.000 1.293 177 W CA 0.675 58.021 57.345 0.000 0.000 1.288 177 W CB 0.492 29.952 29.460 -0.001 0.000 1.186 177 W HN -0.114 nan 8.180 nan 0.000 0.566 178 Q N 6.917 126.254 119.800 -0.772 0.000 2.345 178 Q HA 0.347 4.687 4.340 0.000 0.000 0.268 178 Q C -2.190 172.875 176.000 -1.559 0.000 1.054 178 Q CA -2.326 52.932 55.803 -0.907 0.000 0.835 178 Q CB 1.140 29.608 28.738 -0.450 0.000 1.339 178 Q HN 0.268 nan 8.270 nan 0.000 0.447 179 P HA -0.051 nan 4.420 nan 0.000 0.263 179 P C 0.719 177.731 177.300 -0.480 0.000 1.175 179 P CA 1.514 64.061 63.100 -0.922 0.000 0.761 179 P CB 0.300 31.742 31.700 -0.430 0.000 0.794 180 G N 1.816 110.489 108.800 -0.211 0.000 2.241 180 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 180 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 180 G C 0.022 174.898 174.900 -0.040 0.000 0.998 180 G CA -0.179 44.873 45.100 -0.080 0.000 0.621 180 G HN 0.506 nan 8.290 nan 0.000 0.519 181 D N 0.938 121.267 120.400 -0.120 0.000 2.358 181 D HA 0.485 5.125 4.640 0.000 0.000 0.244 181 D C 1.278 177.732 176.300 0.257 0.000 1.163 181 D CA -0.227 53.777 54.000 0.008 0.000 0.945 181 D CB 0.423 41.165 40.800 -0.097 0.000 1.152 181 D HN 0.777 nan 8.370 nan 0.000 0.451 182 R N -0.307 120.311 120.500 0.197 0.000 2.679 182 R HA 0.281 4.621 4.340 0.000 0.000 0.268 182 R C -0.654 175.818 176.300 0.286 0.000 1.044 182 R CA -0.232 55.993 56.100 0.208 0.000 1.105 182 R CB -0.031 30.355 30.300 0.144 0.000 0.989 182 R HN 0.247 nan 8.270 nan 0.000 0.447 183 C N 2.406 121.799 119.300 0.154 0.000 2.630 183 C HA 0.578 5.038 4.460 0.000 0.000 0.346 183 C C -0.137 174.813 174.990 -0.067 0.000 1.245 183 C CA -0.951 58.063 59.018 -0.006 0.000 1.804 183 C CB 1.773 29.455 27.740 -0.097 0.000 2.279 183 C HN 0.785 nan 8.230 nan 0.000 0.498 184 M N 1.805 121.305 119.600 -0.166 0.000 2.318 184 M HA 0.376 4.856 4.480 0.000 0.000 0.347 184 M C -0.348 175.790 176.300 -0.269 0.000 1.175 184 M CA -0.489 54.674 55.300 -0.229 0.000 1.075 184 M CB 0.702 33.172 32.600 -0.217 0.000 1.614 184 M HN 0.314 nan 8.290 nan 0.000 0.456 185 V N 3.817 123.542 119.914 -0.315 0.000 2.530 185 V HA 0.198 4.318 4.120 0.000 0.000 0.282 185 V C 0.486 176.484 176.094 -0.160 0.000 1.048 185 V CA -0.903 61.182 62.300 -0.358 0.000 0.997 185 V CB 0.976 32.561 31.823 -0.396 0.000 0.987 185 V HN 0.735 nan 8.190 nan 0.000 0.477 186 V N 4.150 124.009 119.914 -0.091 0.000 2.740 186 V HA 0.196 4.316 4.120 0.000 0.000 0.303 186 V C -1.289 174.802 176.094 -0.004 0.000 1.054 186 V CA -0.885 61.392 62.300 -0.037 0.000 1.106 186 V CB 0.203 32.019 31.823 -0.010 0.000 0.957 186 V HN 0.737 nan 8.190 nan 0.000 0.486 187 P HA -0.009 nan 4.420 nan 0.000 0.221 187 P C 1.613 178.929 177.300 0.028 0.000 1.145 187 P CA 1.711 64.823 63.100 0.021 0.000 0.795 187 P CB -0.090 31.613 31.700 0.005 0.000 0.775 188 G N -0.181 108.634 108.800 0.026 0.000 2.422 188 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 188 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 188 G C 0.483 175.413 174.900 0.050 0.000 1.146 188 G CA 0.164 45.284 45.100 0.033 0.000 0.769 188 G HN 0.197 nan 8.290 nan 0.000 0.547 189 V N 2.168 122.127 119.914 0.075 0.000 2.485 189 V HA 0.263 4.383 4.120 0.000 0.000 0.287 189 V C 0.920 177.065 176.094 0.085 0.000 1.022 189 V CA -0.123 62.240 62.300 0.105 0.000 1.067 189 V CB 0.665 32.612 31.823 0.206 0.000 0.967 189 V HN 0.470 nan 8.190 nan 0.000 0.479 190 S N 4.692 120.433 115.700 0.067 0.000 2.617 190 S HA 0.518 4.988 4.470 0.000 0.000 0.269 190 S C 1.380 176.017 174.600 0.062 0.000 1.292 190 S CA -0.111 58.121 58.200 0.053 0.000 1.010 190 S CB 1.612 64.834 63.200 0.036 0.000 0.944 190 S HN 1.013 nan 8.310 nan 0.000 0.536 191 A N 1.234 124.085 122.820 0.052 0.000 1.903 191 A HA -0.184 4.136 4.320 0.000 0.000 0.219 191 A C 2.114 179.725 177.584 0.046 0.000 1.191 191 A CA 2.272 54.340 52.037 0.052 0.000 0.638 191 A CB -1.498 17.525 19.000 0.038 0.000 0.823 191 A HN 1.020 nan 8.150 nan 0.000 0.451 192 E N -0.120 120.099 120.200 0.032 0.000 2.058 192 E HA -0.225 4.125 4.350 0.000 0.000 0.194 192 E C 2.011 178.621 176.600 0.016 0.000 0.997 192 E CA 1.807 58.220 56.400 0.022 0.000 0.801 192 E CB -0.280 29.429 29.700 0.015 0.000 0.746 192 E HN 0.727 nan 8.360 nan 0.000 0.450 193 E N -0.728 119.483 120.200 0.019 0.000 2.152 193 E HA -0.139 4.211 4.350 0.000 0.000 0.192 193 E C 1.849 178.444 176.600 -0.007 0.000 0.983 193 E CA 0.819 57.219 56.400 -0.000 0.000 0.818 193 E CB -0.175 29.527 29.700 0.003 0.000 0.758 193 E HN 0.337 nan 8.360 nan 0.000 0.467 194 A N 1.496 124.353 122.820 0.061 0.000 1.969 194 A HA -0.163 4.157 4.320 0.000 0.000 0.218 194 A C 1.989 179.615 177.584 0.070 0.000 1.169 194 A CA 1.165 53.280 52.037 0.130 0.000 0.635 194 A CB -0.316 18.839 19.000 0.259 0.000 0.810 194 A HN 0.134 nan 8.150 nan 0.000 0.445 195 K N -0.756 119.671 120.400 0.044 0.000 2.077 195 K HA -0.205 4.115 4.320 0.000 0.000 0.213 195 K C 1.999 178.600 176.600 0.001 0.000 1.051 195 K CA 2.228 58.532 56.287 0.028 0.000 0.929 195 K CB -0.394 32.115 32.500 0.015 0.000 0.715 195 K HN 0.635 nan 8.250 nan 0.000 0.451 196 T N 0.803 115.337 114.554 -0.035 0.000 2.901 196 T HA -0.040 4.310 4.350 0.000 0.000 0.252 196 T C 1.752 176.371 174.700 -0.135 0.000 1.035 196 T CA 0.348 62.409 62.100 -0.066 0.000 1.142 196 T CB -0.171 68.656 68.868 -0.067 0.000 0.869 196 T HN 0.013 nan 8.240 nan 0.000 0.442 197 L N 0.302 121.378 121.223 -0.245 0.000 2.072 197 L HA 0.257 4.597 4.340 0.000 0.000 0.205 197 L C -0.168 176.259 176.870 -0.739 0.000 1.079 197 L CA 1.515 56.013 54.840 -0.571 0.000 0.752 197 L CB -0.311 41.281 42.059 -0.779 0.000 0.906 197 L HN 0.201 nan 8.230 nan 0.000 0.436 198 F N 0.142 120.101 119.950 0.015 0.000 2.531 198 F HA 0.403 4.930 4.527 -0.001 0.000 0.333 198 F C -1.607 174.205 175.800 0.020 0.000 1.292 198 F CA -2.126 55.886 58.000 0.020 0.000 1.184 198 F CB 0.114 39.129 39.000 0.024 0.000 1.426 198 F HN -0.041 nan 8.300 nan 0.000 0.559 199 P HA -0.087 nan 4.420 nan 0.000 0.226 199 P C 0.226 177.577 177.300 0.085 0.000 1.153 199 P CA 1.156 64.303 63.100 0.078 0.000 0.777 199 P CB 0.431 32.154 31.700 0.040 0.000 0.794 200 N N -0.589 118.175 118.700 0.107 0.000 2.328 200 N HA 0.142 4.882 4.740 0.000 0.000 0.247 200 N C 0.484 176.051 175.510 0.095 0.000 1.165 200 N CA -0.266 52.835 53.050 0.084 0.000 0.873 200 N CB -0.045 38.483 38.487 0.068 0.000 1.125 200 N HN 0.246 nan 8.380 nan 0.000 0.513 201 M N 1.150 120.823 119.600 0.123 0.000 2.250 201 M HA -0.025 4.455 4.480 0.000 0.000 0.337 201 M C 0.375 176.720 176.300 0.075 0.000 1.161 201 M CA 0.645 56.004 55.300 0.098 0.000 1.088 201 M CB 0.729 33.398 32.600 0.116 0.000 1.639 201 M HN 0.063 nan 8.290 nan 0.000 0.447 202 E N 3.811 124.064 120.200 0.089 0.000 2.151 202 E HA 0.416 4.766 4.350 0.000 0.000 0.275 202 E C -1.770 174.890 176.600 0.100 0.000 0.936 202 E CA -0.801 55.655 56.400 0.093 0.000 0.777 202 E CB 1.352 31.117 29.700 0.107 0.000 1.108 202 E HN 0.557 nan 8.360 nan 0.000 0.401 203 V N 5.646 125.590 119.914 0.050 0.000 2.333 203 V HA 0.209 4.329 4.120 0.000 0.000 0.274 203 V C 0.137 176.237 176.094 0.011 0.000 1.028 203 V CA -0.628 61.677 62.300 0.008 0.000 0.851 203 V CB 1.041 32.855 31.823 -0.014 0.000 1.000 203 V HN 0.605 nan 8.190 nan 0.000 0.456 204 K N 4.303 124.711 120.400 0.013 0.000 2.276 204 K HA 0.617 4.937 4.320 0.000 0.000 0.285 204 K C 0.323 176.883 176.600 -0.066 0.000 1.062 204 K CA -0.377 55.920 56.287 0.016 0.000 0.918 204 K CB 0.957 33.521 32.500 0.106 0.000 1.055 204 K HN 0.807 nan 8.250 nan 0.000 0.477 205 A N 3.397 126.191 122.820 -0.043 0.000 2.462 205 A HA 0.338 4.659 4.320 0.000 0.000 0.243 205 A C -0.242 177.304 177.584 -0.063 0.000 1.076 205 A CA -0.403 51.601 52.037 -0.055 0.000 0.773 205 A CB 0.219 19.203 19.000 -0.027 0.000 1.010 205 A HN 0.600 nan 8.150 nan 0.000 0.493 206 V N -0.157 119.712 119.914 -0.075 0.000 2.962 206 V HA 0.559 4.679 4.120 0.000 0.000 0.313 206 V C -2.164 173.925 176.094 -0.008 0.000 1.099 206 V CA -1.637 60.632 62.300 -0.051 0.000 0.971 206 V CB 1.166 32.925 31.823 -0.107 0.000 1.028 206 V HN 0.611 nan 8.190 nan 0.000 0.430 207 P HA -0.152 nan 4.420 nan 0.000 0.217 207 P C 1.767 179.086 177.300 0.031 0.000 1.148 207 P CA 2.073 65.186 63.100 0.021 0.000 0.828 207 P CB 0.029 31.744 31.700 0.025 0.000 0.783 208 S N -1.522 114.211 115.700 0.054 0.000 2.474 208 S HA 0.056 4.526 4.470 0.000 0.000 0.235 208 S C 1.864 176.497 174.600 0.055 0.000 0.997 208 S CA 0.979 59.220 58.200 0.068 0.000 0.949 208 S CB -1.445 61.828 63.200 0.122 0.000 0.766 208 S HN 0.339 nan 8.310 nan 0.000 0.517 209 G N 1.133 109.954 108.800 0.034 0.000 2.184 209 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 209 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 209 G C 0.041 174.958 174.900 0.028 0.000 0.975 209 G CA 0.511 45.623 45.100 0.020 0.000 0.642 209 G HN 0.668 nan 8.290 nan 0.000 0.536 210 K N -0.029 120.411 120.400 0.066 0.000 2.138 210 K HA 0.499 4.819 4.320 0.000 0.000 0.251 210 K C 1.160 177.761 176.600 0.001 0.000 1.015 210 K CA 0.020 56.373 56.287 0.109 0.000 0.917 210 K CB 0.878 33.549 32.500 0.285 0.000 1.021 210 K HN 0.297 nan 8.250 nan 0.000 0.485 211 G N 1.194 110.012 108.800 0.030 0.000 3.936 211 G HA2 0.045 4.005 3.960 0.000 0.000 0.296 211 G HA3 0.045 4.005 3.960 0.000 0.000 0.296 211 G C 0.472 175.342 174.900 -0.051 0.000 1.121 211 G CA -0.293 44.781 45.100 -0.044 0.000 0.899 211 G HN 0.732 nan 8.290 nan 0.000 0.542 212 Y N -1.769 118.512 120.300 -0.032 0.000 2.510 212 Y HA 0.445 4.995 4.550 0.000 0.000 0.273 212 Y C 0.853 176.698 175.900 -0.092 0.000 1.119 212 Y CA -0.989 57.080 58.100 -0.053 0.000 1.286 212 Y CB 0.238 38.669 38.460 -0.048 0.000 1.061 212 Y HN 0.007 nan 8.280 nan 0.000 0.542 213 L N 3.834 124.647 121.223 -0.683 0.000 2.395 213 L HA 0.331 4.671 4.340 0.000 0.000 0.268 213 L C -0.663 176.001 176.870 -0.343 0.000 1.223 213 L CA -0.137 54.403 54.840 -0.501 0.000 1.093 213 L CB -0.574 41.153 42.059 -0.554 0.000 1.349 213 L HN 0.168 nan 8.230 nan 0.000 0.427 214 R N 3.512 123.832 120.500 -0.300 0.000 2.437 214 R HA 0.465 4.805 4.340 0.000 0.000 0.310 214 R C -1.395 174.732 176.300 -0.288 0.000 0.955 214 R CA -0.663 55.311 56.100 -0.210 0.000 0.851 214 R CB 1.528 31.756 30.300 -0.121 0.000 1.161 214 R HN 0.262 nan 8.270 nan 0.000 0.446 215 Y N 0.168 120.409 120.300 -0.097 0.000 2.446 215 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 215 Y C 0.675 176.505 175.900 -0.116 0.000 1.055 215 Y CA -0.569 57.475 58.100 -0.095 0.000 1.101 215 Y CB 2.580 41.010 38.460 -0.049 0.000 1.221 215 Y HN 0.441 nan 8.280 nan 0.000 0.460 216 T N 3.156 117.730 114.554 0.034 0.000 2.894 216 T HA 0.489 4.839 4.350 0.000 0.000 0.309 216 T C -3.044 171.686 174.700 0.050 0.000 1.208 216 T CA -2.325 59.774 62.100 -0.002 0.000 1.016 216 T CB 1.404 70.162 68.868 -0.183 0.000 1.192 216 T HN 0.218 nan 8.240 nan 0.000 0.491 217 P HA 0.113 nan 4.420 nan 0.000 0.267 217 P C -0.825 176.544 177.300 0.114 0.000 1.200 217 P CA -0.102 63.054 63.100 0.094 0.000 0.772 217 P CB 0.200 31.950 31.700 0.084 0.000 0.855 218 Q N 3.835 123.717 119.800 0.137 0.000 2.255 218 Q HA 0.112 4.452 4.340 0.000 0.000 0.280 218 Q C -1.987 174.098 176.000 0.141 0.000 1.068 218 Q CA -1.434 54.466 55.803 0.162 0.000 0.911 218 Q CB -0.247 28.635 28.738 0.241 0.000 1.157 218 Q HN 0.284 nan 8.270 nan 0.000 0.380 219 P HA -0.003 nan 4.420 nan 0.000 0.268 219 P C -1.245 176.117 177.300 0.103 0.000 1.205 219 P CA -0.093 63.092 63.100 0.142 0.000 0.771 219 P CB 0.466 32.271 31.700 0.175 0.000 0.858 220 K N 1.775 122.222 120.400 0.078 0.000 2.436 220 K HA 0.365 4.685 4.320 0.000 0.000 0.275 220 K C -0.120 176.512 176.600 0.053 0.000 0.999 220 K CA 0.069 56.391 56.287 0.057 0.000 0.980 220 K CB 0.149 32.673 32.500 0.040 0.000 0.919 220 K HN 0.581 nan 8.250 nan 0.000 0.484 221 S N 0.000 115.727 115.700 0.046 0.000 2.498 221 S HA 0.000 4.470 4.470 0.000 0.000 0.327 221 S CA 0.000 58.224 58.200 0.039 0.000 1.107 221 S CB 0.000 63.227 63.200 0.045 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517