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 3bis_1_A DATA FIRST_RESID 19 DATA SEQUENCE FTVTVPKDLY VVEYGSNMTI EcKFPVEKQL DLAALIVYWE MEDKNIIQFV DATA SEQUENCE HGEEDLKVQH SSYRQRARLL KDQLSLGNAA LQITDVKLQD AGVYRcMISY DATA SEQUENCE GGADYKRITV KVNAPYNKIN QRILVVDPVT SEHELTcQAE GYPKAEVIWT DATA SEQUENCE SSDHQVLSGK TTTTNSKREE KLFNVTSTLR INTTTNEIFY cTFRRLDPEE DATA SEQUENCE NHTAELVIPE LP 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.809 175.800 0.016 0.000 0.967 19 F CA 0.000 58.014 58.000 0.023 0.000 1.383 19 F CB 0.000 39.013 39.000 0.021 0.000 1.145 20 T N 3.028 117.193 114.554 -0.648 0.000 3.105 20 T HA 0.636 4.964 4.350 -0.036 0.000 0.321 20 T C -1.512 172.883 174.700 -0.508 0.000 1.135 20 T CA -0.843 60.995 62.100 -0.436 0.000 1.053 20 T CB 1.184 69.933 68.868 -0.198 0.000 1.133 20 T HN 0.468 nan 8.240 nan 0.000 0.463 21 V N 3.191 122.899 119.914 -0.343 0.000 2.555 21 V HA 0.521 4.619 4.120 -0.036 0.000 0.286 21 V C 0.845 176.874 176.094 -0.109 0.000 1.044 21 V CA 0.090 62.282 62.300 -0.179 0.000 1.026 21 V CB 1.374 33.147 31.823 -0.084 0.000 0.981 21 V HN 1.133 nan 8.190 nan 0.000 0.480 22 T N 4.210 118.733 114.554 -0.053 0.000 2.932 22 T HA 0.666 4.994 4.350 -0.036 0.000 0.289 22 T C -1.099 173.614 174.700 0.022 0.000 1.039 22 T CA -0.361 61.721 62.100 -0.030 0.000 1.024 22 T CB 1.766 70.609 68.868 -0.042 0.000 1.090 22 T HN 0.397 nan 8.240 nan 0.000 0.496 23 V N 5.502 125.434 119.914 0.030 0.000 2.569 23 V HA 0.410 4.509 4.120 -0.036 0.000 0.301 23 V C -1.470 174.655 176.094 0.051 0.000 1.044 23 V CA -1.646 60.699 62.300 0.074 0.000 0.874 23 V CB 2.291 34.177 31.823 0.105 0.000 1.002 23 V HN 0.855 nan 8.190 nan 0.000 0.424 24 P HA -0.044 nan 4.420 nan 0.000 0.225 24 P C -0.005 177.277 177.300 -0.030 0.000 1.148 24 P CA 0.866 63.974 63.100 0.013 0.000 0.779 24 P CB 0.349 32.063 31.700 0.024 0.000 0.780 25 K N 0.306 120.690 120.400 -0.027 0.000 2.592 25 K HA 0.082 4.380 4.320 -0.036 0.000 0.259 25 K C -1.123 175.458 176.600 -0.033 0.000 0.937 25 K CA -0.257 55.961 56.287 -0.116 0.000 0.874 25 K CB 1.168 33.472 32.500 -0.327 0.000 1.339 25 K HN -0.266 nan 8.250 nan 0.000 0.425 26 D N 3.163 123.565 120.400 0.003 0.000 2.369 26 D HA 0.106 4.725 4.640 -0.036 0.000 0.211 26 D C 0.097 176.469 176.300 0.120 0.000 1.077 26 D CA -0.040 54.020 54.000 0.099 0.000 0.842 26 D CB 0.251 41.104 40.800 0.087 0.000 0.947 26 D HN 0.200 nan 8.370 nan 0.000 0.509 27 L N 0.849 122.092 121.223 0.033 0.000 2.457 27 L HA 0.431 4.749 4.340 -0.036 0.000 0.266 27 L C -2.125 174.735 176.870 -0.017 0.000 0.979 27 L CA -0.926 53.953 54.840 0.065 0.000 0.857 27 L CB 1.220 43.300 42.059 0.034 0.000 1.213 27 L HN -0.172 nan 8.230 nan 0.000 0.418 28 Y N 3.756 124.059 120.300 0.006 0.000 2.360 28 Y HA 0.666 5.198 4.550 -0.031 0.000 0.337 28 Y C -0.067 175.833 175.900 -0.001 0.000 1.039 28 Y CA -0.866 57.227 58.100 -0.011 0.000 1.109 28 Y CB 2.140 40.571 38.460 -0.049 0.000 1.201 28 Y HN 0.269 nan 8.280 nan 0.000 0.458 29 V N 5.189 125.193 119.914 0.150 0.000 2.313 29 V HA 0.443 4.542 4.120 -0.036 0.000 0.278 29 V C -0.190 175.964 176.094 0.100 0.000 1.017 29 V CA -0.812 61.552 62.300 0.108 0.000 0.823 29 V CB 0.714 32.584 31.823 0.078 0.000 1.010 29 V HN 0.632 nan 8.190 nan 0.000 0.443 30 V N 1.807 121.770 119.914 0.082 0.000 3.096 30 V HA 0.700 4.799 4.120 -0.036 0.000 0.319 30 V C -0.174 175.953 176.094 0.055 0.000 1.082 30 V CA -0.844 61.488 62.300 0.054 0.000 1.022 30 V CB 1.948 33.776 31.823 0.009 0.000 1.103 30 V HN 0.847 nan 8.190 nan 0.000 0.455 31 E N 0.770 120.994 120.200 0.039 0.000 2.197 31 E HA 0.313 4.641 4.350 -0.036 0.000 0.281 31 E C -1.181 175.453 176.600 0.056 0.000 0.995 31 E CA -0.896 55.535 56.400 0.052 0.000 0.808 31 E CB 1.133 30.850 29.700 0.029 0.000 1.093 31 E HN 0.765 nan 8.360 nan 0.000 0.394 32 Y N 4.174 124.448 120.300 -0.042 0.000 2.802 32 Y HA 0.146 4.677 4.550 -0.032 0.000 0.333 32 Y C 1.195 177.058 175.900 -0.062 0.000 1.244 32 Y CA 1.947 60.012 58.100 -0.058 0.000 1.558 32 Y CB 0.303 38.718 38.460 -0.074 0.000 1.233 32 Y HN 0.795 nan 8.280 nan 0.000 0.547 33 G N 3.088 111.524 108.800 -0.607 0.000 2.199 33 G HA2 -0.307 3.632 3.960 -0.036 0.000 0.254 33 G HA3 -0.307 3.632 3.960 -0.036 0.000 0.254 33 G C 0.431 175.185 174.900 -0.243 0.000 0.982 33 G CA 0.330 45.124 45.100 -0.511 0.000 0.632 33 G HN 0.900 nan 8.290 nan 0.000 0.529 34 S N 0.016 115.618 115.700 -0.163 0.000 2.686 34 S HA 0.628 5.076 4.470 -0.036 0.000 0.270 34 S C 0.442 174.983 174.600 -0.098 0.000 1.194 34 S CA 0.143 58.282 58.200 -0.101 0.000 0.990 34 S CB 0.423 63.587 63.200 -0.061 0.000 1.029 34 S HN 0.455 nan 8.310 nan 0.000 0.560 35 N N 1.048 119.701 118.700 -0.078 0.000 2.456 35 N HA 0.599 5.317 4.740 -0.036 0.000 0.296 35 N C -0.519 174.940 175.510 -0.084 0.000 1.102 35 N CA -0.490 52.511 53.050 -0.081 0.000 0.924 35 N CB 1.127 39.571 38.487 -0.072 0.000 1.186 35 N HN 0.712 nan 8.380 nan 0.000 0.492 36 M N -1.794 117.738 119.600 -0.114 0.000 2.550 36 M HA 0.677 5.135 4.480 -0.036 0.000 0.292 36 M C -1.339 174.838 176.300 -0.206 0.000 1.221 36 M CA -0.482 54.728 55.300 -0.149 0.000 0.873 36 M CB 2.374 34.864 32.600 -0.183 0.000 1.727 36 M HN 0.164 nan 8.290 nan 0.000 0.459 37 T N 4.304 118.723 114.554 -0.225 0.000 2.906 37 T HA 0.614 4.942 4.350 -0.036 0.000 0.302 37 T C -0.460 174.025 174.700 -0.358 0.000 1.002 37 T CA -0.664 61.293 62.100 -0.239 0.000 0.988 37 T CB 0.591 69.390 68.868 -0.115 0.000 0.972 37 T HN 0.709 nan 8.240 nan 0.000 0.447 38 I N 1.022 121.288 120.570 -0.507 0.000 2.525 38 I HA 0.825 4.973 4.170 -0.036 0.000 0.301 38 I C -0.305 175.720 176.117 -0.154 0.000 0.992 38 I CA -0.925 60.048 61.300 -0.545 0.000 1.162 38 I CB 1.794 39.321 38.000 -0.788 0.000 1.332 38 I HN 0.567 nan 8.210 nan 0.000 0.458 39 E N 4.829 125.111 120.200 0.136 0.000 2.314 39 E HA 0.575 4.903 4.350 -0.036 0.000 0.272 39 E C -1.817 174.990 176.600 0.345 0.000 0.884 39 E CA -0.810 55.754 56.400 0.273 0.000 0.753 39 E CB 2.073 31.875 29.700 0.169 0.000 1.213 39 E HN 0.641 nan 8.360 nan 0.000 0.432 40 c N 2.269 121.080 118.600 0.352 0.000 2.408 40 c HA 0.502 5.050 4.570 -0.036 0.000 0.321 40 c C -0.336 173.894 174.090 0.234 0.000 1.245 40 c CA -0.660 55.799 56.329 0.217 0.000 1.523 40 c CB 0.729 43.277 42.510 0.063 0.000 2.178 40 c HN 0.640 nan 8.230 nan 0.000 0.488 41 K N 2.543 123.042 120.400 0.166 0.000 2.207 41 K HA 0.799 5.098 4.320 -0.036 0.000 0.255 41 K C -0.971 175.721 176.600 0.153 0.000 0.941 41 K CA -0.206 56.150 56.287 0.116 0.000 0.825 41 K CB 1.794 34.297 32.500 0.004 0.000 1.119 41 K HN 0.703 nan 8.250 nan 0.000 0.430 42 F N -0.895 119.033 119.950 -0.036 0.000 2.631 42 F HA 0.499 5.004 4.527 -0.037 0.000 0.308 42 F C -2.908 172.907 175.800 0.024 0.000 1.097 42 F CA -3.095 54.867 58.000 -0.063 0.000 0.952 42 F CB 0.751 39.775 39.000 0.039 0.000 1.307 42 F HN 0.239 nan 8.300 nan 0.000 0.450 43 P HA 0.218 nan 4.420 nan 0.000 0.265 43 P C -0.874 176.555 177.300 0.216 0.000 1.222 43 P CA -0.145 63.015 63.100 0.100 0.000 0.767 43 P CB 1.102 32.893 31.700 0.152 0.000 0.801 44 V N 4.575 124.518 119.914 0.049 0.000 2.325 44 V HA 0.146 4.244 4.120 -0.036 0.000 0.280 44 V C 0.368 176.518 176.094 0.094 0.000 1.016 44 V CA -0.473 61.896 62.300 0.115 0.000 0.818 44 V CB 0.920 32.698 31.823 -0.075 0.000 1.019 44 V HN 0.453 nan 8.190 nan 0.000 0.434 45 E N 5.250 125.536 120.200 0.143 0.000 2.052 45 E HA 0.318 4.646 4.350 -0.036 0.000 0.283 45 E C 0.231 176.885 176.600 0.088 0.000 1.071 45 E CA -0.230 56.224 56.400 0.090 0.000 0.851 45 E CB 0.864 30.611 29.700 0.079 0.000 1.066 45 E HN 0.568 nan 8.360 nan 0.000 0.396 46 K N 1.597 122.032 120.400 0.058 0.000 1.888 46 K HA -0.313 3.986 4.320 -0.036 0.000 0.114 46 K C 0.172 176.817 176.600 0.074 0.000 1.252 46 K CA 1.425 57.743 56.287 0.052 0.000 0.446 46 K CB -0.749 31.779 32.500 0.046 0.000 0.566 46 K HN 0.394 nan 8.250 nan 0.000 0.937 47 Q N 0.880 120.728 119.800 0.080 0.000 2.369 47 Q HA 0.191 4.509 4.340 -0.036 0.000 0.295 47 Q C -0.589 175.502 176.000 0.151 0.000 1.075 47 Q CA 0.389 56.249 55.803 0.094 0.000 0.941 47 Q CB 0.213 29.001 28.738 0.083 0.000 1.260 47 Q HN 0.310 nan 8.270 nan 0.000 0.417 48 L N 2.643 123.942 121.223 0.127 0.000 2.264 48 L HA 0.277 4.596 4.340 -0.036 0.000 0.289 48 L C -0.853 176.121 176.870 0.173 0.000 1.044 48 L CA -0.030 54.895 54.840 0.141 0.000 0.807 48 L CB 1.090 43.180 42.059 0.052 0.000 1.192 48 L HN 0.440 nan 8.230 nan 0.000 0.425 49 D N 4.405 124.980 120.400 0.292 0.000 2.428 49 D HA 0.173 4.791 4.640 -0.036 0.000 0.221 49 D C 1.049 177.502 176.300 0.255 0.000 1.123 49 D CA -0.046 54.105 54.000 0.252 0.000 0.869 49 D CB 0.785 41.732 40.800 0.245 0.000 1.032 49 D HN 0.581 nan 8.370 nan 0.000 0.506 50 L N 2.464 123.788 121.223 0.169 0.000 2.362 50 L HA -0.082 4.236 4.340 -0.036 0.000 0.219 50 L C 2.236 179.197 176.870 0.152 0.000 1.134 50 L CA 0.667 55.600 54.840 0.155 0.000 0.807 50 L CB -0.114 42.032 42.059 0.146 0.000 0.927 50 L HN 0.394 nan 8.230 nan 0.000 0.447 51 A N 0.097 123.018 122.820 0.168 0.000 1.929 51 A HA -0.052 4.246 4.320 -0.036 0.000 0.216 51 A C 2.429 180.094 177.584 0.135 0.000 1.176 51 A CA 1.438 53.590 52.037 0.192 0.000 0.628 51 A CB -0.426 18.675 19.000 0.169 0.000 0.816 51 A HN 0.358 nan 8.150 nan 0.000 0.444 52 A N -1.326 121.596 122.820 0.170 0.000 2.169 52 A HA 0.361 4.659 4.320 -0.036 0.000 0.212 52 A C 0.832 178.523 177.584 0.178 0.000 1.153 52 A CA 0.198 52.324 52.037 0.147 0.000 0.756 52 A CB -0.381 18.701 19.000 0.136 0.000 0.813 52 A HN 0.526 nan 8.150 nan 0.000 0.471 53 L N 1.734 123.068 121.223 0.186 0.000 2.278 53 L HA 0.369 4.687 4.340 -0.036 0.000 0.287 53 L C -0.708 176.191 176.870 0.049 0.000 1.072 53 L CA -0.138 54.782 54.840 0.134 0.000 0.819 53 L CB 0.420 42.522 42.059 0.072 0.000 1.176 53 L HN 0.141 nan 8.230 nan 0.000 0.435 54 I N 6.634 127.215 120.570 0.019 0.000 2.336 54 I HA 0.371 4.519 4.170 -0.036 0.000 0.292 54 I C -0.381 175.740 176.117 0.007 0.000 0.991 54 I CA -0.515 60.793 61.300 0.013 0.000 1.227 54 I CB 1.507 39.499 38.000 -0.013 0.000 1.366 54 I HN 0.258 nan 8.210 nan 0.000 0.466 55 V N 7.725 127.695 119.914 0.093 0.000 2.540 55 V HA 0.435 4.533 4.120 -0.036 0.000 0.302 55 V C -1.147 175.028 176.094 0.134 0.000 1.035 55 V CA -0.793 61.533 62.300 0.044 0.000 0.873 55 V CB 2.319 34.167 31.823 0.041 0.000 0.992 55 V HN 0.616 nan 8.190 nan 0.000 0.428 56 Y N 3.509 123.735 120.300 -0.124 0.000 2.433 56 Y HA 0.651 5.184 4.550 -0.028 0.000 0.337 56 Y C -1.625 174.169 175.900 -0.177 0.000 1.026 56 Y CA -0.848 57.210 58.100 -0.069 0.000 1.037 56 Y CB 1.872 40.289 38.460 -0.071 0.000 1.245 56 Y HN 0.687 nan 8.280 nan 0.000 0.443 57 W N 5.131 126.251 121.300 -0.301 0.000 2.819 57 W HA 0.592 5.234 4.660 -0.030 0.000 0.337 57 W C -1.043 175.291 176.519 -0.308 0.000 1.077 57 W CA -0.466 56.793 57.345 -0.144 0.000 1.226 57 W CB 2.042 31.433 29.460 -0.116 0.000 1.419 57 W HN 0.573 nan 8.180 nan 0.000 0.502 58 E N 1.940 122.263 120.200 0.205 0.000 2.430 58 E HA 0.750 5.079 4.350 -0.036 0.000 0.279 58 E C -1.531 175.062 176.600 -0.012 0.000 1.003 58 E CA -1.255 55.176 56.400 0.051 0.000 0.801 58 E CB 2.768 32.573 29.700 0.174 0.000 1.313 58 E HN 0.477 nan 8.360 nan 0.000 0.459 59 M N 1.322 120.821 119.600 -0.169 0.000 2.433 59 M HA 0.344 4.802 4.480 -0.036 0.000 0.290 59 M C -1.084 175.102 176.300 -0.190 0.000 1.173 59 M CA -0.354 54.753 55.300 -0.322 0.000 0.905 59 M CB 2.175 34.346 32.600 -0.716 0.000 1.692 59 M HN 0.682 nan 8.290 nan 0.000 0.462 60 E N 2.422 122.533 120.200 -0.149 0.000 2.202 60 E HA -0.271 4.057 4.350 -0.036 0.000 0.214 60 E C -0.630 175.915 176.600 -0.092 0.000 1.303 60 E CA 1.308 57.648 56.400 -0.100 0.000 0.714 60 E CB -1.664 27.976 29.700 -0.100 0.000 1.130 60 E HN 0.970 nan 8.360 nan 0.000 0.356 61 D N -2.207 118.152 120.400 -0.069 0.000 2.603 61 D HA -0.159 4.459 4.640 -0.036 0.000 0.180 61 D C -0.109 176.159 176.300 -0.053 0.000 0.972 61 D CA 1.976 55.948 54.000 -0.047 0.000 1.022 61 D CB -0.867 39.906 40.800 -0.044 0.000 1.079 61 D HN 0.453 nan 8.370 nan 0.000 0.455 62 K N 1.072 121.401 120.400 -0.119 0.000 2.172 62 K HA 0.283 4.582 4.320 -0.036 0.000 0.276 62 K C 0.360 176.913 176.600 -0.078 0.000 1.013 62 K CA -0.531 55.651 56.287 -0.176 0.000 0.913 62 K CB 1.194 33.424 32.500 -0.450 0.000 1.055 62 K HN 0.079 nan 8.250 nan 0.000 0.461 63 N N 3.745 122.437 118.700 -0.013 0.000 2.430 63 N HA 0.067 4.785 4.740 -0.036 0.000 0.265 63 N C 0.141 175.507 175.510 -0.239 0.000 1.100 63 N CA -0.050 52.932 53.050 -0.113 0.000 0.961 63 N CB 0.645 39.092 38.487 -0.068 0.000 1.075 63 N HN 0.535 nan 8.380 nan 0.000 0.478 64 I N 3.370 123.713 120.570 -0.379 0.000 2.556 64 I HA 0.155 4.303 4.170 -0.036 0.000 0.251 64 I C 0.424 176.333 176.117 -0.346 0.000 1.105 64 I CA 0.602 61.560 61.300 -0.570 0.000 1.436 64 I CB 0.226 37.895 38.000 -0.551 0.000 1.139 64 I HN 0.488 nan 8.210 nan 0.000 0.438 65 I N 0.527 120.942 120.570 -0.258 0.000 2.775 65 I HA 0.272 4.420 4.170 -0.036 0.000 0.295 65 I C -1.167 174.846 176.117 -0.173 0.000 1.287 65 I CA -0.296 60.928 61.300 -0.127 0.000 1.029 65 I CB 2.153 40.151 38.000 -0.003 0.000 1.282 65 I HN 0.119 nan 8.210 nan 0.000 0.426 66 Q N 5.389 125.163 119.800 -0.042 0.000 2.294 66 Q HA 0.407 4.725 4.340 -0.036 0.000 0.264 66 Q C -2.187 173.906 176.000 0.155 0.000 0.992 66 Q CA -0.487 55.334 55.803 0.030 0.000 0.747 66 Q CB 2.192 30.946 28.738 0.027 0.000 1.262 66 Q HN 0.482 nan 8.270 nan 0.000 0.452 67 F N 5.630 125.591 119.950 0.018 0.000 2.347 67 F HA 0.538 5.040 4.527 -0.041 0.000 0.366 67 F C -0.982 174.813 175.800 -0.008 0.000 1.107 67 F CA -0.531 57.477 58.000 0.013 0.000 1.058 67 F CB 1.055 40.069 39.000 0.023 0.000 1.236 67 F HN 0.318 nan 8.300 nan 0.000 0.456 68 V N 1.426 121.113 119.914 -0.377 0.000 2.789 68 V HA 0.483 4.581 4.120 -0.036 0.000 0.311 68 V C -0.209 175.644 176.094 -0.401 0.000 1.073 68 V CA -0.992 61.094 62.300 -0.357 0.000 0.921 68 V CB 1.380 33.037 31.823 -0.276 0.000 1.009 68 V HN 0.849 nan 8.190 nan 0.000 0.426 69 H N 2.295 121.229 119.070 -0.227 0.000 2.741 69 H HA -0.131 4.403 4.556 -0.037 0.000 0.305 69 H C 1.432 176.594 175.328 -0.277 0.000 1.169 69 H CA 1.063 57.003 56.048 -0.179 0.000 1.144 69 H CB -1.082 28.606 29.762 -0.123 0.000 1.397 69 H HN 2.120 nan 8.280 nan 0.000 0.409 70 G N 0.148 108.725 108.800 -0.371 0.000 2.258 70 G HA2 -0.334 3.604 3.960 -0.036 0.000 0.274 70 G HA3 -0.334 3.604 3.960 -0.036 0.000 0.274 70 G C -0.060 174.520 174.900 -0.532 0.000 1.021 70 G CA 0.893 45.761 45.100 -0.387 0.000 0.798 70 G HN 0.658 nan 8.290 nan 0.000 0.507 71 E N -0.469 119.202 120.200 -0.881 0.000 2.314 71 E HA 0.283 4.611 4.350 -0.036 0.000 0.272 71 E C -0.409 175.975 176.600 -0.360 0.000 0.884 71 E CA -0.800 55.364 56.400 -0.393 0.000 0.753 71 E CB 1.547 31.160 29.700 -0.145 0.000 1.213 71 E HN 0.406 nan 8.360 nan 0.000 0.432 72 E N 1.741 121.992 120.200 0.084 0.000 2.366 72 E HA -0.031 4.297 4.350 -0.036 0.000 0.266 72 E C -0.561 176.067 176.600 0.047 0.000 1.015 72 E CA 0.260 56.767 56.400 0.178 0.000 0.906 72 E CB 0.563 30.382 29.700 0.199 0.000 0.979 72 E HN 0.298 nan 8.360 nan 0.000 0.443 73 D N 5.101 125.522 120.400 0.035 0.000 2.631 73 D HA 0.050 4.669 4.640 -0.036 0.000 0.227 73 D C 0.881 177.192 176.300 0.018 0.000 1.146 73 D CA -0.055 53.952 54.000 0.012 0.000 1.009 73 D CB 0.230 41.033 40.800 0.004 0.000 1.057 73 D HN 0.486 nan 8.370 nan 0.000 0.509 74 L N 1.606 122.841 121.223 0.021 0.000 2.265 74 L HA -0.143 4.175 4.340 -0.036 0.000 0.215 74 L C 2.481 179.360 176.870 0.015 0.000 1.117 74 L CA 0.575 55.426 54.840 0.018 0.000 0.782 74 L CB -0.160 41.911 42.059 0.021 0.000 0.914 74 L HN 0.094 nan 8.230 nan 0.000 0.441 75 K N -0.045 120.364 120.400 0.014 0.000 2.113 75 K HA -0.134 4.164 4.320 -0.036 0.000 0.208 75 K C 1.864 178.475 176.600 0.018 0.000 1.047 75 K CA 1.148 57.443 56.287 0.014 0.000 0.928 75 K CB -0.340 32.168 32.500 0.013 0.000 0.716 75 K HN 0.226 nan 8.250 nan 0.000 0.446 76 V N 0.807 120.735 119.914 0.022 0.000 3.650 76 V HA -0.014 4.085 4.120 -0.036 0.000 0.271 76 V C 1.083 177.196 176.094 0.033 0.000 1.281 76 V CA 0.026 62.346 62.300 0.033 0.000 1.120 76 V CB -0.152 31.698 31.823 0.044 0.000 0.856 76 V HN 0.335 nan 8.190 nan 0.000 0.443 77 Q N 1.420 121.231 119.800 0.018 0.000 2.244 77 Q HA -0.053 4.266 4.340 -0.036 0.000 0.278 77 Q C 0.408 176.463 176.000 0.091 0.000 1.093 77 Q CA -0.072 55.740 55.803 0.017 0.000 0.916 77 Q CB 0.105 28.845 28.738 0.003 0.000 1.159 77 Q HN 0.607 nan 8.270 nan 0.000 0.384 78 H N 3.208 122.308 119.070 0.051 0.000 3.173 78 H HA -0.082 4.458 4.556 -0.026 0.000 0.311 78 H C 0.359 175.807 175.328 0.201 0.000 0.972 78 H CA 1.147 57.276 56.048 0.136 0.000 1.384 78 H CB 0.913 30.793 29.762 0.196 0.000 1.349 78 H HN 0.854 nan 8.280 nan 0.000 0.582 79 S N 2.538 118.012 115.700 -0.377 0.000 2.469 79 S HA -0.189 4.259 4.470 -0.036 0.000 0.238 79 S C 1.945 176.428 174.600 -0.195 0.000 0.998 79 S CA 0.790 58.856 58.200 -0.224 0.000 0.957 79 S CB -0.151 62.928 63.200 -0.202 0.000 0.764 79 S HN 0.671 nan 8.310 nan 0.000 0.514 80 S N 0.102 115.633 115.700 -0.280 0.000 2.803 80 S HA 0.143 4.591 4.470 -0.036 0.000 0.226 80 S C 0.562 174.895 174.600 -0.446 0.000 0.962 80 S CA -0.295 57.782 58.200 -0.206 0.000 0.968 80 S CB -0.537 62.624 63.200 -0.065 0.000 0.786 80 S HN 0.557 nan 8.310 nan 0.000 0.527 81 Y N 0.782 121.084 120.300 0.003 0.000 2.901 81 Y HA 0.540 5.069 4.550 -0.036 0.000 0.160 81 Y C 1.524 177.409 175.900 -0.026 0.000 0.910 81 Y CA -0.553 57.545 58.100 -0.002 0.000 1.697 81 Y CB -0.381 38.085 38.460 0.010 0.000 1.198 81 Y HN 0.051 nan 8.280 nan 0.000 0.416 82 R N -0.053 120.531 120.500 0.140 0.000 3.969 82 R HA -0.220 4.099 4.340 -0.036 0.000 0.424 82 R C 0.876 177.212 176.300 0.060 0.000 0.241 82 R CA 0.911 57.047 56.100 0.061 0.000 1.349 82 R CB -1.244 29.065 30.300 0.015 0.000 1.085 82 R HN 0.605 nan 8.270 nan 0.000 0.523 83 Q N 1.598 121.413 119.800 0.024 0.000 2.641 83 Q HA -0.171 4.147 4.340 -0.036 0.000 0.220 83 Q C 1.737 177.746 176.000 0.014 0.000 0.977 83 Q CA 1.233 57.044 55.803 0.013 0.000 0.930 83 Q CB -0.194 28.542 28.738 -0.003 0.000 0.976 83 Q HN 0.266 nan 8.270 nan 0.000 0.563 84 R N 0.483 121.008 120.500 0.041 0.000 2.073 84 R HA 0.009 4.327 4.340 -0.036 0.000 0.234 84 R C 0.793 177.125 176.300 0.054 0.000 1.134 84 R CA 1.227 57.359 56.100 0.054 0.000 0.952 84 R CB 0.010 30.375 30.300 0.108 0.000 0.850 84 R HN 0.103 nan 8.270 nan 0.000 0.433 85 A N 1.674 124.537 122.820 0.072 0.000 2.331 85 A HA 0.567 4.865 4.320 -0.036 0.000 0.320 85 A C -0.498 177.057 177.584 -0.049 0.000 1.138 85 A CA -0.742 51.288 52.037 -0.012 0.000 0.790 85 A CB 0.992 19.953 19.000 -0.065 0.000 1.206 85 A HN 0.363 nan 8.150 nan 0.000 0.470 86 R N 1.209 121.659 120.500 -0.084 0.000 2.764 86 R HA 0.796 5.114 4.340 -0.036 0.000 0.270 86 R C -1.973 174.259 176.300 -0.114 0.000 1.014 86 R CA -0.806 55.251 56.100 -0.072 0.000 0.904 86 R CB 1.079 31.353 30.300 -0.044 0.000 1.236 86 R HN 0.555 nan 8.270 nan 0.000 0.466 87 L N 1.764 122.931 121.223 -0.093 0.000 2.309 87 L HA 0.443 4.762 4.340 -0.036 0.000 0.282 87 L C -0.982 175.820 176.870 -0.114 0.000 1.036 87 L CA -0.762 54.005 54.840 -0.122 0.000 0.806 87 L CB 1.648 43.623 42.059 -0.140 0.000 1.220 87 L HN 0.691 nan 8.230 nan 0.000 0.429 88 L N 5.533 126.695 121.223 -0.102 0.000 2.454 88 L HA 0.118 4.437 4.340 -0.036 0.000 0.284 88 L C 1.113 177.930 176.870 -0.089 0.000 1.139 88 L CA -0.150 54.643 54.840 -0.077 0.000 0.911 88 L CB 0.088 42.112 42.059 -0.059 0.000 1.262 88 L HN 0.692 nan 8.230 nan 0.000 0.453 89 K N 1.122 121.469 120.400 -0.087 0.000 2.152 89 K HA -0.194 4.104 4.320 -0.036 0.000 0.206 89 K C 1.666 178.232 176.600 -0.057 0.000 1.048 89 K CA 1.395 57.622 56.287 -0.099 0.000 0.933 89 K CB -0.080 32.404 32.500 -0.027 0.000 0.721 89 K HN 0.708 nan 8.250 nan 0.000 0.447 90 D N -0.089 120.290 120.400 -0.035 0.000 2.183 90 D HA -0.164 4.454 4.640 -0.036 0.000 0.203 90 D C 1.309 177.594 176.300 -0.024 0.000 0.969 90 D CA 0.884 54.872 54.000 -0.020 0.000 0.842 90 D CB -0.299 40.493 40.800 -0.013 0.000 0.957 90 D HN 0.099 nan 8.370 nan 0.000 0.484 91 Q N -0.269 119.514 119.800 -0.029 0.000 2.364 91 Q HA -0.027 4.291 4.340 -0.036 0.000 0.207 91 Q C 2.114 178.100 176.000 -0.023 0.000 0.970 91 Q CA 0.166 55.956 55.803 -0.023 0.000 0.888 91 Q CB -0.131 28.602 28.738 -0.008 0.000 0.951 91 Q HN 0.303 nan 8.270 nan 0.000 0.469 92 L N 0.726 121.939 121.223 -0.016 0.000 1.976 92 L HA -0.143 4.175 4.340 -0.036 0.000 0.209 92 L C 2.213 179.074 176.870 -0.015 0.000 1.071 92 L CA 1.757 56.614 54.840 0.028 0.000 0.746 92 L CB -1.533 40.523 42.059 -0.005 0.000 0.890 92 L HN 0.118 nan 8.230 nan 0.000 0.432 93 S N -0.276 115.414 115.700 -0.017 0.000 2.448 93 S HA -0.219 4.229 4.470 -0.036 0.000 0.247 93 S C 1.819 176.379 174.600 -0.068 0.000 1.033 93 S CA 1.154 59.339 58.200 -0.026 0.000 1.003 93 S CB -0.392 62.804 63.200 -0.006 0.000 0.786 93 S HN 0.399 nan 8.310 nan 0.000 0.495 94 L N 0.195 121.361 121.223 -0.095 0.000 2.592 94 L HA 0.242 4.560 4.340 -0.036 0.000 0.227 94 L C 1.581 178.302 176.870 -0.249 0.000 1.127 94 L CA 0.335 55.099 54.840 -0.126 0.000 0.884 94 L CB -0.357 41.652 42.059 -0.084 0.000 1.065 94 L HN 0.507 nan 8.230 nan 0.000 0.457 95 G N 1.053 109.590 108.800 -0.438 0.000 2.149 95 G HA2 -0.310 3.628 3.960 -0.036 0.000 0.235 95 G HA3 -0.310 3.628 3.960 -0.036 0.000 0.235 95 G C -0.048 174.430 174.900 -0.703 0.000 1.018 95 G CA 0.036 44.519 45.100 -1.029 0.000 0.728 95 G HN 0.524 nan 8.290 nan 0.000 0.508 96 N N 0.103 118.672 118.700 -0.219 0.000 2.524 96 N HA 0.589 5.307 4.740 -0.036 0.000 0.261 96 N C 0.221 175.856 175.510 0.209 0.000 0.998 96 N CA -0.029 53.046 53.050 0.042 0.000 0.915 96 N CB 0.797 39.288 38.487 0.007 0.000 1.187 96 N HN 0.491 nan 8.380 nan 0.000 0.507 97 A N 2.840 125.885 122.820 0.375 0.000 2.350 97 A HA 0.567 4.865 4.320 -0.036 0.000 0.293 97 A C -0.130 177.657 177.584 0.338 0.000 1.231 97 A CA -0.382 51.843 52.037 0.314 0.000 0.883 97 A CB 0.140 19.306 19.000 0.277 0.000 1.133 97 A HN 0.632 nan 8.150 nan 0.000 0.533 98 A N 3.368 126.295 122.820 0.179 0.000 2.293 98 A HA 0.562 4.861 4.320 -0.036 0.000 0.312 98 A C -0.622 176.901 177.584 -0.102 0.000 1.309 98 A CA -0.487 51.587 52.037 0.061 0.000 0.839 98 A CB 0.344 19.350 19.000 0.010 0.000 1.155 98 A HN 1.208 nan 8.150 nan 0.000 0.501 99 L N 2.113 123.132 121.223 -0.340 0.000 2.278 99 L HA 0.388 4.706 4.340 -0.036 0.000 0.287 99 L C 0.120 176.723 176.870 -0.445 0.000 1.072 99 L CA 0.463 54.929 54.840 -0.624 0.000 0.819 99 L CB 0.898 42.078 42.059 -1.466 0.000 1.176 99 L HN 0.747 nan 8.230 nan 0.000 0.435 100 Q N 5.006 124.625 119.800 -0.301 0.000 2.293 100 Q HA 0.584 4.902 4.340 -0.036 0.000 0.261 100 Q C -1.347 174.538 176.000 -0.190 0.000 0.960 100 Q CA -0.551 55.119 55.803 -0.221 0.000 0.882 100 Q CB 1.628 30.279 28.738 -0.145 0.000 1.275 100 Q HN 0.718 nan 8.270 nan 0.000 0.445 101 I N 2.397 122.867 120.570 -0.167 0.000 2.498 101 I HA 0.315 4.463 4.170 -0.036 0.000 0.290 101 I C 0.069 176.137 176.117 -0.082 0.000 1.032 101 I CA -0.740 60.503 61.300 -0.095 0.000 1.073 101 I CB 2.227 40.194 38.000 -0.056 0.000 1.251 101 I HN 0.609 nan 8.210 nan 0.000 0.426 102 T N 0.259 114.778 114.554 -0.058 0.000 2.929 102 T HA 0.386 4.714 4.350 -0.036 0.000 0.284 102 T C -0.128 174.527 174.700 -0.075 0.000 1.014 102 T CA -0.476 61.584 62.100 -0.066 0.000 1.051 102 T CB 1.513 70.347 68.868 -0.056 0.000 1.028 102 T HN 0.738 nan 8.240 nan 0.000 0.485 103 D N 0.961 121.301 120.400 -0.100 0.000 2.927 103 D HA -0.160 4.458 4.640 -0.036 0.000 0.236 103 D C -0.405 175.799 176.300 -0.160 0.000 1.163 103 D CA 0.276 54.191 54.000 -0.142 0.000 0.801 103 D CB -1.295 39.428 40.800 -0.129 0.000 0.975 103 D HN 0.599 nan 8.370 nan 0.000 0.413 104 V N 3.498 123.313 119.914 -0.165 0.000 2.458 104 V HA 0.003 4.101 4.120 -0.036 0.000 0.287 104 V C 1.361 177.349 176.094 -0.177 0.000 1.009 104 V CA 0.480 62.703 62.300 -0.129 0.000 1.091 104 V CB 0.698 32.467 31.823 -0.090 0.000 0.960 104 V HN 0.233 nan 8.190 nan 0.000 0.476 105 K N 3.739 124.093 120.400 -0.077 0.000 2.132 105 K HA 0.418 4.716 4.320 -0.036 0.000 0.241 105 K C 0.939 177.606 176.600 0.111 0.000 1.000 105 K CA -0.841 55.453 56.287 0.012 0.000 0.911 105 K CB 1.615 34.106 32.500 -0.014 0.000 1.093 105 K HN 0.437 nan 8.250 nan 0.000 0.460 106 L N 1.412 122.728 121.223 0.155 0.000 2.291 106 L HA -0.179 4.139 4.340 -0.036 0.000 0.214 106 L C 1.723 178.598 176.870 0.009 0.000 1.120 106 L CA 1.277 56.149 54.840 0.052 0.000 0.799 106 L CB 0.049 42.065 42.059 -0.072 0.000 0.925 106 L HN 0.578 nan 8.230 nan 0.000 0.446 107 Q N -0.389 119.413 119.800 0.003 0.000 2.291 107 Q HA -0.182 4.136 4.340 -0.036 0.000 0.205 107 Q C 1.456 177.467 176.000 0.018 0.000 0.970 107 Q CA 1.130 56.927 55.803 -0.011 0.000 0.876 107 Q CB -0.091 28.627 28.738 -0.034 0.000 0.935 107 Q HN 0.413 nan 8.270 nan 0.000 0.455 108 D N 0.264 120.694 120.400 0.050 0.000 2.350 108 D HA -0.009 4.609 4.640 -0.036 0.000 0.216 108 D C 0.057 176.471 176.300 0.190 0.000 0.968 108 D CA 0.485 54.558 54.000 0.123 0.000 0.894 108 D CB -0.034 40.834 40.800 0.115 0.000 0.909 108 D HN 0.223 nan 8.370 nan 0.000 0.520 109 A N 0.240 123.134 122.820 0.123 0.000 2.440 109 A HA 0.555 4.853 4.320 -0.036 0.000 0.251 109 A C 0.921 178.591 177.584 0.144 0.000 1.089 109 A CA 0.640 52.762 52.037 0.141 0.000 0.779 109 A CB 0.686 19.734 19.000 0.081 0.000 1.022 109 A HN 0.259 nan 8.150 nan 0.000 0.492 110 G N -0.498 108.424 108.800 0.202 0.000 2.350 110 G HA2 0.444 4.383 3.960 -0.036 0.000 0.276 110 G HA3 0.444 4.383 3.960 -0.036 0.000 0.276 110 G C -1.237 173.804 174.900 0.235 0.000 1.313 110 G CA -0.108 45.078 45.100 0.144 0.000 0.903 110 G HN 1.397 nan 8.290 nan 0.000 0.490 111 V N 0.589 120.588 119.914 0.142 0.000 2.394 111 V HA 0.652 4.750 4.120 -0.036 0.000 0.282 111 V C -0.738 175.451 176.094 0.159 0.000 1.031 111 V CA -0.706 61.715 62.300 0.202 0.000 0.881 111 V CB 0.697 32.596 31.823 0.126 0.000 0.982 111 V HN 0.571 nan 8.190 nan 0.000 0.451 112 Y N 3.166 123.545 120.300 0.132 0.000 2.496 112 Y HA 0.751 5.275 4.550 -0.042 0.000 0.331 112 Y C 0.388 176.415 175.900 0.211 0.000 1.140 112 Y CA -1.003 57.210 58.100 0.189 0.000 1.166 112 Y CB 1.628 40.230 38.460 0.237 0.000 1.249 112 Y HN 0.576 nan 8.280 nan 0.000 0.479 113 R N 1.467 122.179 120.500 0.354 0.000 2.628 113 R HA 0.731 5.049 4.340 -0.036 0.000 0.288 113 R C -1.800 174.523 176.300 0.039 0.000 0.980 113 R CA -0.611 55.595 56.100 0.176 0.000 0.891 113 R CB 1.055 31.393 30.300 0.063 0.000 1.188 113 R HN 0.918 nan 8.270 nan 0.000 0.450 114 c N 3.985 122.432 118.600 -0.256 0.000 2.369 114 c HA 0.681 5.229 4.570 -0.036 0.000 0.322 114 c C -0.218 173.676 174.090 -0.325 0.000 1.258 114 c CA -0.972 54.884 56.329 -0.789 0.000 1.487 114 c CB 0.693 42.288 42.510 -1.525 0.000 2.165 114 c HN 0.898 nan 8.230 nan 0.000 0.483 115 M N 4.495 123.954 119.600 -0.235 0.000 2.383 115 M HA 0.704 5.162 4.480 -0.036 0.000 0.325 115 M C -1.510 174.726 176.300 -0.107 0.000 1.092 115 M CA -0.653 54.601 55.300 -0.077 0.000 0.961 115 M CB 1.541 34.110 32.600 -0.052 0.000 1.672 115 M HN 0.848 nan 8.290 nan 0.000 0.438 116 I N 2.494 123.031 120.570 -0.056 0.000 2.512 116 I HA 0.250 4.399 4.170 -0.036 0.000 0.287 116 I C -0.823 175.308 176.117 0.024 0.000 1.069 116 I CA -0.426 60.820 61.300 -0.091 0.000 1.056 116 I CB 2.322 40.183 38.000 -0.231 0.000 1.229 116 I HN 0.582 nan 8.210 nan 0.000 0.429 117 S N 6.296 121.978 115.700 -0.030 0.000 2.498 117 S HA 0.599 5.048 4.470 -0.036 0.000 0.317 117 S C -1.383 173.224 174.600 0.012 0.000 1.090 117 S CA -0.272 57.898 58.200 -0.050 0.000 1.089 117 S CB 0.697 63.858 63.200 -0.065 0.000 0.997 117 S HN 0.491 nan 8.310 nan 0.000 0.470 118 Y N 3.441 123.593 120.300 -0.246 0.000 2.389 118 Y HA 0.412 4.941 4.550 -0.035 0.000 0.333 118 Y C 0.403 176.128 175.900 -0.291 0.000 1.168 118 Y CA -0.222 57.792 58.100 -0.145 0.000 1.383 118 Y CB 0.437 38.924 38.460 0.045 0.000 1.146 118 Y HN 1.069 nan 8.280 nan 0.000 0.503 119 G N 2.442 110.956 108.800 -0.476 0.000 2.305 119 G HA2 0.218 4.156 3.960 -0.036 0.000 0.287 119 G HA3 0.218 4.156 3.960 -0.036 0.000 0.287 119 G C 0.415 174.952 174.900 -0.604 0.000 1.036 119 G CA 0.649 45.463 45.100 -0.476 0.000 0.887 119 G HN 1.963 nan 8.290 nan 0.000 0.505 120 G N -2.296 106.052 108.800 -0.754 0.000 2.329 120 G HA2 0.688 4.626 3.960 -0.036 0.000 0.308 120 G HA3 0.688 4.626 3.960 -0.036 0.000 0.308 120 G C -0.561 173.737 174.900 -1.003 0.000 1.587 120 G CA 0.669 45.212 45.100 -0.929 0.000 0.978 120 G HN 2.166 nan 8.290 nan 0.000 0.685 121 A N 0.421 123.057 122.820 -0.308 0.000 2.401 121 A HA 0.954 5.253 4.320 -0.036 0.000 0.310 121 A C -0.750 177.030 177.584 0.326 0.000 1.075 121 A CA -0.055 52.013 52.037 0.053 0.000 0.746 121 A CB 2.448 21.446 19.000 -0.004 0.000 1.277 121 A HN 1.286 nan 8.150 nan 0.000 0.425 122 D N -1.534 119.061 120.400 0.326 0.000 2.725 122 D HA 0.569 5.188 4.640 -0.036 0.000 0.292 122 D C -1.675 174.700 176.300 0.124 0.000 1.288 122 D CA 0.071 54.161 54.000 0.151 0.000 0.784 122 D CB 1.308 42.148 40.800 0.068 0.000 1.308 122 D HN 0.772 nan 8.370 nan 0.000 0.429 123 Y N -1.180 119.120 120.300 -0.000 0.000 2.625 123 Y HA 0.816 5.345 4.550 -0.036 0.000 0.338 123 Y C -1.570 174.309 175.900 -0.034 0.000 1.123 123 Y CA -0.834 57.240 58.100 -0.043 0.000 1.046 123 Y CB 1.293 39.726 38.460 -0.045 0.000 1.299 123 Y HN 0.158 nan 8.280 nan 0.000 0.464 124 K N 1.442 122.009 120.400 0.278 0.000 2.556 124 K HA 0.519 4.817 4.320 -0.036 0.000 0.274 124 K C -1.640 175.109 176.600 0.248 0.000 0.966 124 K CA -0.926 55.475 56.287 0.190 0.000 0.865 124 K CB 2.945 35.482 32.500 0.062 0.000 1.444 124 K HN 0.942 nan 8.250 nan 0.000 0.433 125 R N 1.183 121.818 120.500 0.226 0.000 2.534 125 R HA 0.615 4.934 4.340 -0.036 0.000 0.301 125 R C -0.453 175.977 176.300 0.216 0.000 0.961 125 R CA -0.586 55.648 56.100 0.223 0.000 0.871 125 R CB 1.400 31.823 30.300 0.205 0.000 1.170 125 R HN 0.443 nan 8.270 nan 0.000 0.446 126 I N 1.116 121.847 120.570 0.269 0.000 2.498 126 I HA 0.242 4.391 4.170 -0.036 0.000 0.290 126 I C 0.001 176.283 176.117 0.275 0.000 1.032 126 I CA -0.639 60.825 61.300 0.273 0.000 1.073 126 I CB 2.466 40.652 38.000 0.310 0.000 1.251 126 I HN 0.486 nan 8.210 nan 0.000 0.426 127 T N 5.692 120.384 114.554 0.231 0.000 2.867 127 T HA 0.684 5.012 4.350 -0.036 0.000 0.282 127 T C -0.893 173.928 174.700 0.201 0.000 1.000 127 T CA -0.410 61.819 62.100 0.214 0.000 1.042 127 T CB 1.011 69.974 68.868 0.158 0.000 0.973 127 T HN 0.272 nan 8.240 nan 0.000 0.465 128 V N 6.080 126.107 119.914 0.188 0.000 2.483 128 V HA 0.506 4.604 4.120 -0.036 0.000 0.297 128 V C -0.159 176.011 176.094 0.127 0.000 1.027 128 V CA -0.900 61.473 62.300 0.121 0.000 0.855 128 V CB 1.862 33.672 31.823 -0.023 0.000 0.995 128 V HN 0.845 nan 8.190 nan 0.000 0.424 129 K N 3.324 123.790 120.400 0.111 0.000 2.182 129 K HA 0.721 5.020 4.320 -0.036 0.000 0.262 129 K C -1.137 175.513 176.600 0.084 0.000 0.957 129 K CA -0.691 55.654 56.287 0.096 0.000 0.842 129 K CB 2.634 35.189 32.500 0.092 0.000 1.099 129 K HN 0.416 nan 8.250 nan 0.000 0.438 130 V N 2.819 122.779 119.914 0.076 0.000 2.435 130 V HA 0.195 4.294 4.120 -0.036 0.000 0.290 130 V C -0.184 175.957 176.094 0.079 0.000 1.030 130 V CA -0.903 61.443 62.300 0.076 0.000 0.881 130 V CB 1.400 33.270 31.823 0.078 0.000 0.983 130 V HN 0.679 nan 8.190 nan 0.000 0.445 131 N N 3.244 121.998 118.700 0.090 0.000 2.362 131 N HA 0.645 5.364 4.740 -0.036 0.000 0.298 131 N C -0.500 175.059 175.510 0.080 0.000 1.048 131 N CA -0.430 52.676 53.050 0.092 0.000 0.858 131 N CB 1.985 40.529 38.487 0.095 0.000 1.218 131 N HN 0.797 nan 8.380 nan 0.000 0.488 132 A N 4.412 127.252 122.820 0.033 0.000 2.801 132 A HA 0.434 4.733 4.320 -0.036 0.000 0.344 132 A C -2.452 175.054 177.584 -0.131 0.000 1.322 132 A CA -1.255 50.738 52.037 -0.072 0.000 0.913 132 A CB 0.032 18.852 19.000 -0.300 0.000 1.140 132 A HN 0.583 nan 8.150 nan 0.000 0.487 133 P HA 0.161 nan 4.420 nan 0.000 0.276 133 P C -0.724 176.383 177.300 -0.322 0.000 1.244 133 P CA -0.242 62.781 63.100 -0.128 0.000 0.801 133 P CB 0.548 32.182 31.700 -0.110 0.000 1.006 134 Y N 1.360 121.538 120.300 -0.204 0.000 3.103 134 Y HA 0.005 4.535 4.550 -0.033 0.000 0.389 134 Y C 1.695 177.315 175.900 -0.468 0.000 1.082 134 Y CA -0.024 57.898 58.100 -0.297 0.000 1.987 134 Y CB -1.267 37.084 38.460 -0.182 0.000 2.096 134 Y HN 0.367 nan 8.280 nan 0.000 0.423 135 N N -0.387 118.051 118.700 -0.436 0.000 2.373 135 N HA -0.044 4.674 4.740 -0.036 0.000 0.181 135 N C -0.230 175.177 175.510 -0.172 0.000 1.082 135 N CA 0.110 52.945 53.050 -0.358 0.000 0.885 135 N CB 0.019 38.274 38.487 -0.387 0.000 0.977 135 N HN 0.174 nan 8.380 nan 0.000 0.462 136 K N 1.201 121.502 120.400 -0.165 0.000 2.184 136 K HA 0.336 4.634 4.320 -0.036 0.000 0.259 136 K C -0.607 175.917 176.600 -0.128 0.000 1.119 136 K CA -0.097 56.125 56.287 -0.108 0.000 0.991 136 K CB 0.582 33.035 32.500 -0.079 0.000 1.522 136 K HN 0.152 nan 8.250 nan 0.000 0.405 137 I N 2.996 123.500 120.570 -0.109 0.000 2.297 137 I HA 0.084 4.232 4.170 -0.036 0.000 0.291 137 I C -0.083 176.027 176.117 -0.012 0.000 1.033 137 I CA -0.687 60.548 61.300 -0.109 0.000 1.253 137 I CB 0.507 38.463 38.000 -0.073 0.000 1.396 137 I HN 0.437 nan 8.210 nan 0.000 0.476 138 N N 7.848 126.552 118.700 0.006 0.000 2.488 138 N HA 0.209 4.927 4.740 -0.036 0.000 0.274 138 N C -0.586 174.978 175.510 0.092 0.000 1.111 138 N CA -0.278 52.800 53.050 0.047 0.000 0.974 138 N CB 1.434 39.948 38.487 0.045 0.000 1.089 138 N HN 0.611 nan 8.380 nan 0.000 0.465 139 Q N 0.639 120.497 119.800 0.097 0.000 2.433 139 Q HA 0.738 5.056 4.340 -0.036 0.000 0.279 139 Q C -1.005 175.063 176.000 0.113 0.000 1.105 139 Q CA -1.100 54.781 55.803 0.130 0.000 0.815 139 Q CB 2.571 31.392 28.738 0.140 0.000 1.403 139 Q HN 0.619 nan 8.270 nan 0.000 0.435 140 R N 0.488 121.065 120.500 0.128 0.000 2.629 140 R HA 0.653 4.971 4.340 -0.036 0.000 0.266 140 R C -1.618 174.743 176.300 0.103 0.000 1.051 140 R CA -0.786 55.374 56.100 0.100 0.000 0.895 140 R CB 1.103 31.450 30.300 0.079 0.000 1.246 140 R HN 0.644 nan 8.270 nan 0.000 0.459 141 I N 2.555 123.178 120.570 0.087 0.000 2.474 141 I HA 0.389 4.537 4.170 -0.036 0.000 0.294 141 I C -1.097 175.060 176.117 0.067 0.000 1.005 141 I CA -1.338 60.014 61.300 0.086 0.000 1.113 141 I CB 2.104 40.173 38.000 0.115 0.000 1.289 141 I HN 0.493 nan 8.210 nan 0.000 0.436 142 L N 7.944 129.190 121.223 0.039 0.000 2.325 142 L HA 0.534 4.852 4.340 -0.036 0.000 0.281 142 L C -0.689 176.131 176.870 -0.084 0.000 1.004 142 L CA -0.555 54.278 54.840 -0.011 0.000 0.823 142 L CB 1.755 43.798 42.059 -0.026 0.000 1.236 142 L HN 0.418 nan 8.230 nan 0.000 0.415 143 V N 6.973 126.794 119.914 -0.155 0.000 2.389 143 V HA 0.223 4.321 4.120 -0.036 0.000 0.264 143 V C 0.629 176.561 176.094 -0.269 0.000 1.049 143 V CA 0.131 62.176 62.300 -0.425 0.000 0.932 143 V CB 1.198 32.718 31.823 -0.505 0.000 1.011 143 V HN 0.767 nan 8.190 nan 0.000 0.475 144 V N 4.817 124.571 119.914 -0.266 0.000 2.535 144 V HA 0.169 4.267 4.120 -0.036 0.000 0.246 144 V C 0.722 176.741 176.094 -0.125 0.000 1.045 144 V CA 1.610 63.819 62.300 -0.151 0.000 1.058 144 V CB -0.302 31.450 31.823 -0.119 0.000 0.689 144 V HN 1.012 nan 8.190 nan 0.000 0.461 145 D N -1.339 118.974 120.400 -0.144 0.000 2.419 145 D HA 0.204 4.823 4.640 -0.036 0.000 0.219 145 D C -2.320 173.923 176.300 -0.095 0.000 1.349 145 D CA -1.139 52.805 54.000 -0.094 0.000 0.964 145 D CB 2.121 42.881 40.800 -0.066 0.000 1.463 145 D HN -0.002 nan 8.370 nan 0.000 0.573 146 P HA -0.021 nan 4.420 nan 0.000 0.224 146 P C 1.572 178.863 177.300 -0.016 0.000 1.157 146 P CA 0.121 63.191 63.100 -0.049 0.000 0.799 146 P CB 0.697 32.375 31.700 -0.037 0.000 0.809 147 V N 0.495 120.398 119.914 -0.019 0.000 2.282 147 V HA -0.224 3.875 4.120 -0.036 0.000 0.249 147 V C 2.722 178.815 176.094 -0.003 0.000 1.057 147 V CA 2.780 65.074 62.300 -0.009 0.000 1.032 147 V CB -1.706 30.110 31.823 -0.012 0.000 0.645 147 V HN 0.259 nan 8.190 nan 0.000 0.447 148 T N -2.960 111.589 114.554 -0.008 0.000 3.037 148 T HA 0.011 4.340 4.350 -0.036 0.000 0.251 148 T C 1.159 175.871 174.700 0.020 0.000 1.079 148 T CA 0.997 63.097 62.100 0.000 0.000 1.067 148 T CB -0.053 68.810 68.868 -0.010 0.000 0.948 148 T HN 0.475 nan 8.240 nan 0.000 0.496 149 S N 0.694 116.407 115.700 0.021 0.000 3.482 149 S HA -0.157 4.292 4.470 -0.036 0.000 0.294 149 S C -0.161 174.531 174.600 0.154 0.000 1.244 149 S CA 0.682 58.938 58.200 0.094 0.000 0.911 149 S CB -1.630 61.643 63.200 0.122 0.000 1.070 149 S HN 0.859 nan 8.310 nan 0.000 0.614 150 E N 0.661 120.872 120.200 0.019 0.000 2.290 150 E HA 0.322 4.650 4.350 -0.036 0.000 0.277 150 E C -0.160 176.390 176.600 -0.082 0.000 1.035 150 E CA -0.176 56.232 56.400 0.013 0.000 0.873 150 E CB 0.362 30.037 29.700 -0.042 0.000 1.029 150 E HN 0.539 nan 8.360 nan 0.000 0.419 151 H N 2.125 121.138 119.070 -0.096 0.000 2.670 151 H HA 0.314 4.848 4.556 -0.036 0.000 0.361 151 H C -0.813 174.416 175.328 -0.164 0.000 1.169 151 H CA -0.764 55.217 56.048 -0.111 0.000 1.198 151 H CB 1.530 31.227 29.762 -0.107 0.000 1.700 151 H HN 0.477 nan 8.280 nan 0.000 0.542 152 E N 2.393 122.569 120.200 -0.040 0.000 2.185 152 E HA 0.351 4.679 4.350 -0.036 0.000 0.261 152 E C -1.373 175.163 176.600 -0.106 0.000 0.879 152 E CA -0.610 55.720 56.400 -0.115 0.000 0.756 152 E CB 0.737 30.384 29.700 -0.088 0.000 1.152 152 E HN 0.429 nan 8.360 nan 0.000 0.416 153 L N 3.182 124.268 121.223 -0.227 0.000 2.317 153 L HA 0.599 4.917 4.340 -0.036 0.000 0.281 153 L C -0.292 176.578 176.870 0.001 0.000 1.024 153 L CA -0.905 53.862 54.840 -0.120 0.000 0.810 153 L CB 1.741 43.691 42.059 -0.182 0.000 1.240 153 L HN 0.473 nan 8.230 nan 0.000 0.427 154 T N 1.102 115.791 114.554 0.225 0.000 2.881 154 T HA 0.451 4.779 4.350 -0.036 0.000 0.290 154 T C -0.765 174.162 174.700 0.379 0.000 1.000 154 T CA -0.323 61.971 62.100 0.323 0.000 0.978 154 T CB 1.630 70.605 68.868 0.178 0.000 0.997 154 T HN 0.575 nan 8.240 nan 0.000 0.443 155 c N 3.462 122.312 118.600 0.417 0.000 2.408 155 c HA 0.838 5.386 4.570 -0.036 0.000 0.321 155 c C -0.396 173.922 174.090 0.379 0.000 1.245 155 c CA -0.682 55.837 56.329 0.318 0.000 1.523 155 c CB 0.947 43.575 42.510 0.196 0.000 2.178 155 c HN 1.044 nan 8.230 nan 0.000 0.488 156 Q N 2.542 122.517 119.800 0.291 0.000 2.416 156 Q HA 0.911 5.230 4.340 -0.036 0.000 0.281 156 Q C -1.162 174.861 176.000 0.038 0.000 1.067 156 Q CA -0.428 55.541 55.803 0.276 0.000 0.809 156 Q CB 1.810 30.668 28.738 0.200 0.000 1.418 156 Q HN 1.066 nan 8.270 nan 0.000 0.411 157 A N 1.142 123.960 122.820 -0.004 0.000 2.586 157 A HA 0.687 4.986 4.320 -0.036 0.000 0.291 157 A C -1.625 176.012 177.584 0.089 0.000 1.062 157 A CA -0.893 51.066 52.037 -0.129 0.000 0.666 157 A CB 1.477 20.162 19.000 -0.525 0.000 1.281 157 A HN 0.756 nan 8.150 nan 0.000 0.421 158 E N -0.144 120.028 120.200 -0.046 0.000 2.227 158 E HA 0.684 5.012 4.350 -0.036 0.000 0.268 158 E C 0.065 176.326 176.600 -0.564 0.000 0.907 158 E CA -0.555 55.781 56.400 -0.107 0.000 0.786 158 E CB 2.385 32.039 29.700 -0.076 0.000 1.191 158 E HN 1.269 nan 8.360 nan 0.000 0.411 159 G N 1.014 109.376 108.800 -0.730 0.000 2.428 159 G HA2 0.331 4.269 3.960 -0.036 0.000 0.305 159 G HA3 0.331 4.269 3.960 -0.036 0.000 0.305 159 G C -2.270 172.483 174.900 -0.245 0.000 1.260 159 G CA -0.633 43.945 45.100 -0.871 0.000 0.853 159 G HN 0.409 nan 8.290 nan 0.000 0.480 160 Y N 1.132 121.310 120.300 -0.204 0.000 2.482 160 Y HA 0.643 5.173 4.550 -0.033 0.000 0.334 160 Y C -2.375 173.631 175.900 0.176 0.000 1.091 160 Y CA -1.338 56.826 58.100 0.107 0.000 1.027 160 Y CB 2.838 41.263 38.460 -0.059 0.000 1.306 160 Y HN 0.645 nan 8.280 nan 0.000 0.446 161 P HA 0.309 nan 4.420 nan 0.000 0.328 161 P C -1.329 175.981 177.300 0.016 0.000 1.305 161 P CA -0.509 62.241 63.100 -0.583 0.000 0.745 161 P CB 1.191 32.510 31.700 -0.636 0.000 1.462 162 K N -0.480 119.776 120.400 -0.241 0.000 2.382 162 K HA 0.481 4.780 4.320 -0.036 0.000 0.275 162 K C 0.140 176.654 176.600 -0.144 0.000 1.009 162 K CA -0.070 56.052 56.287 -0.275 0.000 0.970 162 K CB 0.009 32.183 32.500 -0.544 0.000 0.934 162 K HN 0.471 nan 8.250 nan 0.000 0.479 163 A N 2.453 125.156 122.820 -0.195 0.000 2.380 163 A HA 0.349 4.647 4.320 -0.036 0.000 0.315 163 A C -0.728 176.693 177.584 -0.271 0.000 1.101 163 A CA -0.903 50.960 52.037 -0.290 0.000 0.771 163 A CB 0.789 19.401 19.000 -0.647 0.000 1.287 163 A HN 0.822 nan 8.150 nan 0.000 0.436 164 E N 0.304 120.356 120.200 -0.247 0.000 2.280 164 E HA 0.629 4.957 4.350 -0.036 0.000 0.264 164 E C -1.139 175.215 176.600 -0.409 0.000 1.064 164 E CA -0.788 55.458 56.400 -0.257 0.000 0.900 164 E CB 1.399 30.994 29.700 -0.175 0.000 1.123 164 E HN 0.221 nan 8.360 nan 0.000 0.418 165 V N 2.377 122.024 119.914 -0.446 0.000 2.459 165 V HA 0.361 4.460 4.120 -0.036 0.000 0.295 165 V C -0.183 175.684 176.094 -0.377 0.000 1.029 165 V CA -0.687 61.231 62.300 -0.638 0.000 0.874 165 V CB 1.118 32.429 31.823 -0.852 0.000 0.985 165 V HN 0.597 nan 8.190 nan 0.000 0.438 166 I N 3.522 123.876 120.570 -0.360 0.000 2.406 166 I HA 0.397 4.545 4.170 -0.036 0.000 0.290 166 I C -0.984 175.034 176.117 -0.164 0.000 0.999 166 I CA -0.301 60.904 61.300 -0.158 0.000 1.124 166 I CB 1.689 39.635 38.000 -0.090 0.000 1.289 166 I HN 0.574 nan 8.210 nan 0.000 0.441 167 W N 5.007 126.301 121.300 -0.010 0.000 2.390 167 W HA 0.546 5.185 4.660 -0.036 0.000 0.312 167 W C 0.169 176.753 176.519 0.108 0.000 1.123 167 W CA -0.191 57.182 57.345 0.046 0.000 1.202 167 W CB 1.922 31.385 29.460 0.004 0.000 1.251 167 W HN 0.394 nan 8.180 nan 0.000 0.511 168 T N -0.962 113.845 114.554 0.421 0.000 2.896 168 T HA 0.681 5.009 4.350 -0.036 0.000 0.297 168 T C 0.059 174.996 174.700 0.394 0.000 1.108 168 T CA -1.008 61.310 62.100 0.363 0.000 1.004 168 T CB 1.318 70.388 68.868 0.337 0.000 1.159 168 T HN 0.355 nan 8.240 nan 0.000 0.499 169 S N 0.649 116.495 115.700 0.244 0.000 2.686 169 S HA 0.400 4.848 4.470 -0.036 0.000 0.270 169 S C 1.636 176.156 174.600 -0.133 0.000 1.194 169 S CA -0.056 58.158 58.200 0.025 0.000 0.990 169 S CB 0.718 63.914 63.200 -0.006 0.000 1.029 169 S HN 1.210 nan 8.310 nan 0.000 0.560 170 S N -0.089 115.398 115.700 -0.356 0.000 2.453 170 S HA -0.100 4.349 4.470 -0.036 0.000 0.231 170 S C 0.794 175.122 174.600 -0.453 0.000 1.005 170 S CA 0.868 58.876 58.200 -0.319 0.000 0.949 170 S CB -0.853 62.146 63.200 -0.336 0.000 0.774 170 S HN 0.877 nan 8.310 nan 0.000 0.510 171 D N 0.058 120.235 120.400 -0.372 0.000 2.358 171 D HA 0.053 4.671 4.640 -0.036 0.000 0.224 171 D C 0.195 176.356 176.300 -0.233 0.000 1.123 171 D CA -0.259 53.534 54.000 -0.345 0.000 0.833 171 D CB -0.887 39.850 40.800 -0.105 0.000 0.946 171 D HN 0.512 nan 8.370 nan 0.000 0.505 172 H N -1.422 117.710 119.070 0.103 0.000 3.151 172 H HA -0.134 4.400 4.556 -0.036 0.000 0.230 172 H C -0.624 174.754 175.328 0.083 0.000 1.186 172 H CA 0.543 56.651 56.048 0.101 0.000 1.124 172 H CB -1.938 27.854 29.762 0.051 0.000 1.208 172 H HN 0.360 nan 8.280 nan 0.000 0.318 173 Q N 1.438 121.313 119.800 0.125 0.000 2.297 173 Q HA 0.279 4.597 4.340 -0.036 0.000 0.267 173 Q C 0.832 176.914 176.000 0.136 0.000 1.006 173 Q CA -0.166 55.703 55.803 0.110 0.000 0.896 173 Q CB 1.541 30.326 28.738 0.078 0.000 1.186 173 Q HN 0.100 nan 8.270 nan 0.000 0.392 174 V N 4.980 124.966 119.914 0.119 0.000 2.617 174 V HA -0.013 4.085 4.120 -0.036 0.000 0.304 174 V C 0.693 176.860 176.094 0.120 0.000 1.040 174 V CA 0.550 62.923 62.300 0.123 0.000 1.149 174 V CB -0.071 31.802 31.823 0.083 0.000 0.914 174 V HN 0.546 nan 8.190 nan 0.000 0.487 175 L N 3.443 124.761 121.223 0.158 0.000 2.286 175 L HA 0.535 4.853 4.340 -0.036 0.000 0.265 175 L C 0.269 177.194 176.870 0.092 0.000 1.012 175 L CA -0.476 54.435 54.840 0.118 0.000 0.818 175 L CB 2.017 44.155 42.059 0.131 0.000 1.337 175 L HN 0.563 nan 8.230 nan 0.000 0.438 176 S N -0.240 115.469 115.700 0.015 0.000 2.411 176 S HA 0.646 5.094 4.470 -0.036 0.000 0.294 176 S C -0.060 174.506 174.600 -0.058 0.000 1.115 176 S CA -0.404 57.794 58.200 -0.004 0.000 1.071 176 S CB 0.324 63.511 63.200 -0.022 0.000 0.967 176 S HN 0.725 nan 8.310 nan 0.000 0.488 177 G N 2.926 111.731 108.800 0.008 0.000 3.075 177 G HA2 0.631 4.569 3.960 -0.036 0.000 0.253 177 G HA3 0.631 4.569 3.960 -0.036 0.000 0.253 177 G C -1.332 173.568 174.900 0.000 0.000 1.353 177 G CA -0.784 44.297 45.100 -0.031 0.000 1.051 177 G HN 0.648 nan 8.290 nan 0.000 0.553 178 K N -0.245 120.168 120.400 0.021 0.000 2.637 178 K HA 0.519 4.817 4.320 -0.036 0.000 0.248 178 K C -1.196 175.442 176.600 0.064 0.000 0.971 178 K CA -0.506 55.794 56.287 0.021 0.000 0.858 178 K CB 1.762 34.255 32.500 -0.013 0.000 1.170 178 K HN 0.670 nan 8.250 nan 0.000 0.443 179 T N 1.095 115.677 114.554 0.046 0.000 2.863 179 T HA 0.541 4.869 4.350 -0.036 0.000 0.285 179 T C -1.003 173.712 174.700 0.026 0.000 1.009 179 T CA -0.313 61.812 62.100 0.042 0.000 0.989 179 T CB 1.636 70.508 68.868 0.007 0.000 1.004 179 T HN 0.423 nan 8.240 nan 0.000 0.455 180 T N 3.781 118.361 114.554 0.044 0.000 2.840 180 T HA 0.545 4.874 4.350 -0.036 0.000 0.287 180 T C -0.668 174.070 174.700 0.063 0.000 0.991 180 T CA -0.563 61.565 62.100 0.046 0.000 0.964 180 T CB 1.498 70.400 68.868 0.055 0.000 0.954 180 T HN 0.730 nan 8.240 nan 0.000 0.438 181 T N 3.440 118.021 114.554 0.046 0.000 2.807 181 T HA 0.793 5.121 4.350 -0.036 0.000 0.279 181 T C 0.141 174.896 174.700 0.093 0.000 0.993 181 T CA -0.723 61.414 62.100 0.063 0.000 0.970 181 T CB 1.452 70.306 68.868 -0.024 0.000 0.950 181 T HN 0.815 nan 8.240 nan 0.000 0.441 182 T N 0.280 114.933 114.554 0.163 0.000 2.812 182 T HA 0.510 4.838 4.350 -0.036 0.000 0.294 182 T C -0.740 174.130 174.700 0.283 0.000 1.159 182 T CA -1.140 61.068 62.100 0.179 0.000 1.008 182 T CB 1.096 70.037 68.868 0.122 0.000 1.289 182 T HN 0.303 nan 8.240 nan 0.000 0.514 183 N N 1.495 120.333 118.700 0.230 0.000 2.518 183 N HA 0.231 4.949 4.740 -0.036 0.000 0.266 183 N C 0.159 175.718 175.510 0.081 0.000 1.196 183 N CA -0.059 53.082 53.050 0.152 0.000 0.947 183 N CB 1.466 39.998 38.487 0.075 0.000 1.098 183 N HN 0.742 nan 8.380 nan 0.000 0.450 184 S N 0.873 116.585 115.700 0.019 0.000 2.572 184 S HA 0.051 4.499 4.470 -0.036 0.000 0.279 184 S C 1.093 175.693 174.600 -0.001 0.000 1.341 184 S CA 0.004 58.210 58.200 0.010 0.000 1.043 184 S CB 0.555 63.734 63.200 -0.035 0.000 0.887 184 S HN 0.439 nan 8.310 nan 0.000 0.516 185 K N 2.526 122.933 120.400 0.012 0.000 2.356 185 K HA 0.135 4.433 4.320 -0.036 0.000 0.195 185 K C 2.224 178.824 176.600 0.000 0.000 1.037 185 K CA 0.218 56.510 56.287 0.007 0.000 1.014 185 K CB 0.133 32.643 32.500 0.017 0.000 0.815 185 K HN 0.540 nan 8.250 nan 0.000 0.507 186 R N 0.976 121.476 120.500 0.000 0.000 2.060 186 R HA -0.026 4.292 4.340 -0.036 0.000 0.225 186 R C 0.672 176.971 176.300 -0.002 0.000 1.155 186 R CA 0.976 57.078 56.100 0.003 0.000 0.930 186 R CB -0.110 30.198 30.300 0.013 0.000 0.829 186 R HN -0.014 nan 8.270 nan 0.000 0.433 187 E N 1.130 121.320 120.200 -0.016 0.000 2.145 187 E HA 0.022 4.350 4.350 -0.036 0.000 0.270 187 E C 0.123 176.665 176.600 -0.097 0.000 0.906 187 E CA -0.211 56.165 56.400 -0.040 0.000 0.761 187 E CB 1.466 31.150 29.700 -0.025 0.000 1.116 187 E HN 0.226 nan 8.360 nan 0.000 0.408 188 E N 4.038 124.185 120.200 -0.089 0.000 2.204 188 E HA -0.191 4.138 4.350 -0.036 0.000 0.195 188 E C 0.773 177.265 176.600 -0.179 0.000 0.990 188 E CA 1.008 57.346 56.400 -0.102 0.000 0.821 188 E CB 0.024 29.683 29.700 -0.068 0.000 0.750 188 E HN 0.414 nan 8.360 nan 0.000 0.477 189 K N 0.703 120.969 120.400 -0.224 0.000 2.418 189 K HA 0.133 4.431 4.320 -0.036 0.000 0.195 189 K C 0.732 177.054 176.600 -0.463 0.000 1.035 189 K CA 0.228 56.325 56.287 -0.317 0.000 1.003 189 K CB 0.176 32.492 32.500 -0.306 0.000 0.793 189 K HN 0.152 nan 8.250 nan 0.000 0.494 190 L N 0.721 121.694 121.223 -0.416 0.000 2.439 190 L HA 0.322 4.641 4.340 -0.036 0.000 0.259 190 L C 0.102 176.664 176.870 -0.514 0.000 1.129 190 L CA -0.717 53.873 54.840 -0.418 0.000 0.803 190 L CB 0.288 42.155 42.059 -0.319 0.000 1.161 190 L HN -0.135 nan 8.230 nan 0.000 0.462 191 F N -0.108 119.886 119.950 0.074 0.000 2.470 191 F HA 0.333 4.841 4.527 -0.032 0.000 0.329 191 F C 0.229 176.105 175.800 0.127 0.000 1.072 191 F CA -0.625 57.443 58.000 0.114 0.000 0.989 191 F CB 1.451 40.549 39.000 0.163 0.000 1.193 191 F HN 0.406 nan 8.300 nan 0.000 0.481 192 N N 0.384 119.291 118.700 0.344 0.000 2.372 192 N HA 0.654 5.372 4.740 -0.036 0.000 0.291 192 N C -1.912 173.770 175.510 0.288 0.000 1.024 192 N CA -0.334 52.872 53.050 0.260 0.000 0.873 192 N CB 1.537 40.125 38.487 0.168 0.000 1.206 192 N HN 0.336 nan 8.380 nan 0.000 0.486 193 V N 2.597 122.707 119.914 0.327 0.000 2.488 193 V HA 0.413 4.511 4.120 -0.036 0.000 0.293 193 V C -0.676 175.618 176.094 0.334 0.000 1.027 193 V CA -0.663 61.820 62.300 0.305 0.000 0.862 193 V CB 1.392 33.421 31.823 0.343 0.000 1.008 193 V HN 0.807 nan 8.190 nan 0.000 0.428 194 T N 1.946 116.630 114.554 0.217 0.000 2.888 194 T HA 0.747 5.075 4.350 -0.036 0.000 0.284 194 T C -0.279 174.522 174.700 0.167 0.000 1.017 194 T CA -0.763 61.464 62.100 0.212 0.000 1.022 194 T CB 1.955 70.921 68.868 0.162 0.000 1.013 194 T HN 0.570 nan 8.240 nan 0.000 0.465 195 S N 0.598 116.433 115.700 0.226 0.000 2.546 195 S HA 0.711 5.159 4.470 -0.036 0.000 0.274 195 S C -1.221 173.630 174.600 0.418 0.000 1.121 195 S CA -0.566 57.809 58.200 0.291 0.000 0.887 195 S CB 1.665 65.040 63.200 0.292 0.000 1.094 195 S HN 0.730 nan 8.310 nan 0.000 0.474 196 T N 4.095 118.776 114.554 0.213 0.000 2.848 196 T HA 0.499 4.827 4.350 -0.036 0.000 0.285 196 T C -1.340 173.099 174.700 -0.434 0.000 0.995 196 T CA -0.477 61.587 62.100 -0.059 0.000 0.970 196 T CB 1.115 69.956 68.868 -0.045 0.000 0.976 196 T HN 0.567 nan 8.240 nan 0.000 0.441 197 L N 3.875 124.570 121.223 -0.879 0.000 2.341 197 L HA 0.645 4.964 4.340 -0.036 0.000 0.278 197 L C -0.704 175.816 176.870 -0.584 0.000 1.005 197 L CA -0.824 53.424 54.840 -0.987 0.000 0.818 197 L CB 1.331 42.351 42.059 -1.732 0.000 1.259 197 L HN 0.587 nan 8.230 nan 0.000 0.418 198 R N 5.654 125.916 120.500 -0.397 0.000 2.360 198 R HA 0.658 4.977 4.340 -0.036 0.000 0.318 198 R C -1.149 175.012 176.300 -0.231 0.000 0.950 198 R CA -0.453 55.487 56.100 -0.265 0.000 0.837 198 R CB 2.307 32.502 30.300 -0.176 0.000 1.165 198 R HN 0.587 nan 8.270 nan 0.000 0.458 199 I N 1.582 122.025 120.570 -0.212 0.000 2.841 199 I HA 0.281 4.429 4.170 -0.036 0.000 0.298 199 I C -1.382 174.695 176.117 -0.067 0.000 1.304 199 I CA -0.923 60.277 61.300 -0.166 0.000 1.019 199 I CB 2.496 40.328 38.000 -0.280 0.000 1.282 199 I HN 0.496 nan 8.210 nan 0.000 0.432 200 N N 3.999 122.690 118.700 -0.014 0.000 2.488 200 N HA 0.488 5.207 4.740 -0.036 0.000 0.274 200 N C -0.622 174.926 175.510 0.062 0.000 1.111 200 N CA -0.012 53.064 53.050 0.043 0.000 0.974 200 N CB 1.605 40.110 38.487 0.030 0.000 1.089 200 N HN 0.666 nan 8.380 nan 0.000 0.465 201 T N -0.682 113.921 114.554 0.081 0.000 2.661 201 T HA 0.622 4.950 4.350 -0.036 0.000 0.305 201 T C -1.387 173.308 174.700 -0.008 0.000 1.441 201 T CA -0.497 61.633 62.100 0.050 0.000 0.999 201 T CB 0.768 69.703 68.868 0.112 0.000 1.650 201 T HN 0.561 nan 8.240 nan 0.000 0.489 202 T N -0.566 113.966 114.554 -0.038 0.000 2.883 202 T HA 0.606 4.935 4.350 -0.036 0.000 0.301 202 T C -0.288 174.379 174.700 -0.054 0.000 1.158 202 T CA -0.713 61.371 62.100 -0.026 0.000 1.007 202 T CB 1.092 69.960 68.868 -0.000 0.000 1.186 202 T HN 0.621 nan 8.240 nan 0.000 0.499 203 T N 3.544 118.085 114.554 -0.021 0.000 2.872 203 T HA 0.074 4.403 4.350 -0.036 0.000 0.292 203 T C 0.903 175.584 174.700 -0.032 0.000 1.036 203 T CA 1.192 63.282 62.100 -0.016 0.000 1.136 203 T CB -0.485 68.388 68.868 0.009 0.000 1.052 203 T HN 0.866 nan 8.240 nan 0.000 0.512 204 N N 0.198 118.877 118.700 -0.035 0.000 2.965 204 N HA -0.145 4.573 4.740 -0.036 0.000 0.232 204 N C -0.080 175.377 175.510 -0.087 0.000 0.913 204 N CA 1.144 54.166 53.050 -0.047 0.000 0.981 204 N CB -0.813 37.652 38.487 -0.037 0.000 1.077 204 N HN 0.762 nan 8.380 nan 0.000 0.589 205 E N 0.461 120.594 120.200 -0.111 0.000 2.390 205 E HA 0.321 4.650 4.350 -0.036 0.000 0.261 205 E C 0.321 176.751 176.600 -0.283 0.000 1.076 205 E CA 0.084 56.350 56.400 -0.223 0.000 0.905 205 E CB 1.099 30.652 29.700 -0.245 0.000 0.984 205 E HN 0.240 nan 8.360 nan 0.000 0.427 206 I N 1.950 122.226 120.570 -0.490 0.000 2.474 206 I HA 0.354 4.503 4.170 -0.036 0.000 0.294 206 I C -0.752 174.879 176.117 -0.811 0.000 1.005 206 I CA -0.485 60.530 61.300 -0.475 0.000 1.113 206 I CB 0.832 38.590 38.000 -0.403 0.000 1.289 206 I HN 0.340 nan 8.210 nan 0.000 0.436 207 F N 4.193 123.944 119.950 -0.333 0.000 2.603 207 F HA 0.563 5.068 4.527 -0.036 0.000 0.317 207 F C -0.962 174.630 175.800 -0.346 0.000 1.066 207 F CA -0.805 57.034 58.000 -0.269 0.000 0.941 207 F CB 1.588 40.603 39.000 0.025 0.000 1.291 207 F HN 0.165 nan 8.300 nan 0.000 0.472 208 Y N 0.624 121.122 120.300 0.331 0.000 2.376 208 Y HA 0.518 5.046 4.550 -0.037 0.000 0.340 208 Y C -0.321 175.602 175.900 0.037 0.000 0.965 208 Y CA -1.269 56.926 58.100 0.160 0.000 1.078 208 Y CB 1.782 40.305 38.460 0.105 0.000 1.193 208 Y HN 0.752 nan 8.280 nan 0.000 0.452 209 c N 0.505 119.073 118.600 -0.054 0.000 2.281 209 c HA 0.822 5.370 4.570 -0.036 0.000 0.325 209 c C -0.153 173.801 174.090 -0.227 0.000 1.282 209 c CA -0.472 55.519 56.329 -0.564 0.000 1.640 209 c CB 0.060 41.867 42.510 -1.172 0.000 2.288 209 c HN 0.857 nan 8.230 nan 0.000 0.507 210 T N 4.198 118.586 114.554 -0.278 0.000 2.786 210 T HA 0.488 4.816 4.350 -0.036 0.000 0.283 210 T C -0.734 173.839 174.700 -0.211 0.000 0.992 210 T CA 0.075 62.111 62.100 -0.106 0.000 0.954 210 T CB 0.326 69.143 68.868 -0.085 0.000 0.934 210 T HN 0.532 nan 8.240 nan 0.000 0.440 211 F N 3.362 123.239 119.950 -0.123 0.000 2.421 211 F HA 0.447 4.953 4.527 -0.035 0.000 0.358 211 F C 0.947 176.674 175.800 -0.122 0.000 1.115 211 F CA -0.695 57.201 58.000 -0.174 0.000 1.160 211 F CB 0.653 39.556 39.000 -0.162 0.000 1.123 211 F HN 0.242 nan 8.300 nan 0.000 0.508 212 R N 5.138 125.589 120.500 -0.081 0.000 2.480 212 R HA 0.591 4.909 4.340 -0.036 0.000 0.306 212 R C -0.706 175.557 176.300 -0.061 0.000 0.958 212 R CA -0.818 55.253 56.100 -0.049 0.000 0.861 212 R CB 1.226 31.480 30.300 -0.077 0.000 1.171 212 R HN 0.840 nan 8.270 nan 0.000 0.445 213 R N 4.611 125.116 120.500 0.008 0.000 2.854 213 R HA 0.562 4.881 4.340 -0.036 0.000 0.271 213 R C -1.207 175.101 176.300 0.013 0.000 0.996 213 R CA -0.810 55.300 56.100 0.016 0.000 0.961 213 R CB 1.359 31.726 30.300 0.113 0.000 1.182 213 R HN 0.406 nan 8.270 nan 0.000 0.479 214 L N 0.406 121.629 121.223 -0.000 0.000 2.271 214 L HA 0.398 4.716 4.340 -0.036 0.000 0.265 214 L C -0.704 176.175 176.870 0.015 0.000 1.013 214 L CA -1.075 53.766 54.840 0.001 0.000 0.820 214 L CB 1.407 43.457 42.059 -0.015 0.000 1.352 214 L HN 0.751 nan 8.230 nan 0.000 0.443 215 D N 0.409 120.818 120.400 0.015 0.000 2.828 215 D HA -0.100 4.518 4.640 -0.036 0.000 0.241 215 D C -2.172 174.152 176.300 0.040 0.000 1.142 215 D CA 0.276 54.290 54.000 0.023 0.000 0.755 215 D CB -1.156 39.656 40.800 0.020 0.000 1.014 215 D HN 0.341 nan 8.370 nan 0.000 0.420 216 P HA 0.325 nan 4.420 nan 0.000 0.283 216 P C -0.030 177.288 177.300 0.030 0.000 1.271 216 P CA -0.603 62.516 63.100 0.031 0.000 0.841 216 P CB 1.047 32.766 31.700 0.031 0.000 1.122 217 E N 0.406 120.615 120.200 0.014 0.000 2.414 217 E HA 0.064 4.392 4.350 -0.036 0.000 0.263 217 E C -0.517 176.089 176.600 0.011 0.000 1.000 217 E CA 0.098 56.502 56.400 0.007 0.000 0.914 217 E CB 0.356 30.050 29.700 -0.011 0.000 0.948 217 E HN 0.430 nan 8.360 nan 0.000 0.444 218 E N 3.872 124.084 120.200 0.019 0.000 2.321 218 E HA 0.239 4.568 4.350 -0.036 0.000 0.281 218 E C -1.571 175.025 176.600 -0.007 0.000 0.910 218 E CA -0.784 55.624 56.400 0.014 0.000 0.770 218 E CB 0.993 30.755 29.700 0.103 0.000 1.225 218 E HN 0.467 nan 8.360 nan 0.000 0.417 219 N N 2.781 121.392 118.700 -0.149 0.000 2.314 219 N HA 0.381 5.099 4.740 -0.036 0.000 0.294 219 N C -1.423 173.847 175.510 -0.399 0.000 1.029 219 N CA -0.540 52.419 53.050 -0.151 0.000 0.845 219 N CB 1.399 39.814 38.487 -0.119 0.000 1.321 219 N HN 0.461 nan 8.380 nan 0.000 0.481 220 H N 0.188 119.314 119.070 0.092 0.000 2.759 220 H HA 0.387 4.922 4.556 -0.035 0.000 0.354 220 H C -0.430 174.970 175.328 0.121 0.000 1.074 220 H CA -0.445 55.660 56.048 0.094 0.000 1.226 220 H CB 2.378 32.200 29.762 0.101 0.000 1.648 220 H HN 0.550 nan 8.280 nan 0.000 0.529 221 T N 0.381 115.040 114.554 0.174 0.000 2.916 221 T HA 0.725 5.053 4.350 -0.036 0.000 0.298 221 T C -0.778 174.018 174.700 0.159 0.000 1.031 221 T CA -0.775 61.416 62.100 0.152 0.000 0.993 221 T CB 1.722 70.634 68.868 0.073 0.000 1.045 221 T HN 0.665 nan 8.240 nan 0.000 0.454 222 A N 2.615 125.537 122.820 0.169 0.000 2.312 222 A HA 0.690 4.989 4.320 -0.036 0.000 0.326 222 A C 0.051 177.763 177.584 0.214 0.000 1.172 222 A CA -0.763 51.371 52.037 0.162 0.000 0.821 222 A CB 0.775 19.855 19.000 0.134 0.000 1.166 222 A HN 0.942 nan 8.150 nan 0.000 0.493 223 E N 1.308 121.628 120.200 0.199 0.000 2.200 223 E HA 0.461 4.790 4.350 -0.036 0.000 0.283 223 E C -1.571 175.091 176.600 0.104 0.000 1.015 223 E CA -0.436 56.067 56.400 0.172 0.000 0.819 223 E CB 0.608 30.409 29.700 0.169 0.000 1.081 223 E HN 0.474 nan 8.360 nan 0.000 0.397 224 L N 4.480 125.753 121.223 0.084 0.000 2.325 224 L HA 0.325 4.644 4.340 -0.036 0.000 0.281 224 L C -0.692 176.230 176.870 0.087 0.000 1.004 224 L CA -0.713 54.201 54.840 0.123 0.000 0.823 224 L CB 1.749 43.935 42.059 0.212 0.000 1.236 224 L HN 0.283 nan 8.230 nan 0.000 0.415 225 V N 4.495 124.447 119.914 0.063 0.000 2.370 225 V HA 0.356 4.455 4.120 -0.036 0.000 0.279 225 V C 0.371 176.491 176.094 0.044 0.000 1.029 225 V CA -0.758 61.559 62.300 0.029 0.000 0.870 225 V CB 1.439 33.269 31.823 0.013 0.000 0.984 225 V HN 0.428 nan 8.190 nan 0.000 0.451 226 I N 8.638 129.227 120.570 0.032 0.000 2.742 226 I HA 0.112 4.261 4.170 -0.036 0.000 0.287 226 I C -1.593 174.526 176.117 0.003 0.000 1.186 226 I CA -1.498 59.795 61.300 -0.012 0.000 1.417 226 I CB 0.074 38.013 38.000 -0.101 0.000 1.377 226 I HN 0.436 nan 8.210 nan 0.000 0.556 227 P HA 0.261 nan 4.420 nan 0.000 0.281 227 P C -0.714 176.619 177.300 0.056 0.000 1.281 227 P CA -0.639 62.490 63.100 0.048 0.000 0.811 227 P CB 1.359 33.098 31.700 0.064 0.000 1.154 228 E N 0.735 120.962 120.200 0.045 0.000 2.114 228 E HA 0.399 4.728 4.350 -0.036 0.000 0.266 228 E C -1.040 175.585 176.600 0.042 0.000 0.896 228 E CA -0.563 55.863 56.400 0.045 0.000 0.750 228 E CB 0.324 30.041 29.700 0.029 0.000 1.121 228 E HN 0.335 nan 8.360 nan 0.000 0.413 229 L N 5.046 126.297 121.223 0.047 0.000 2.325 229 L HA 0.489 4.808 4.340 -0.036 0.000 0.278 229 L C -1.455 175.430 176.870 0.024 0.000 1.023 229 L CA -1.906 52.954 54.840 0.033 0.000 0.811 229 L CB 0.582 42.660 42.059 0.032 0.000 1.249 229 L HN 0.591 nan 8.230 nan 0.000 0.431 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.108 63.100 0.013 0.000 0.800 230 P CB 0.000 31.706 31.700 0.010 0.000 0.726