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 3cwq_1_A DATA FIRST_RESID 2 DATA SEQUENCE IITVASFKGG VGKTTTAVHL SAYLALQGET LLIDGDPNRS ATGWGKRGSL DATA SEQUENCE PFKVVDERQA AKYAPKYQNI VIDTQARPED EDLEALADGC DLLVIPSTPD DATA SEQUENCE ALALDALXLT IETLQKLGNN RFRILLTIIP PYPSKDGDEA RQLLTTAGLP DATA SEQUENCE LFKRGIKRYS AFQKASLNGV VVSEVSDSKA GIAWSDYKAT GKEIVEEILT DATA SEQUENCE LEHHH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.145 176.117 0.047 0.000 1.063 2 I CA 0.000 61.326 61.300 0.043 0.000 1.566 2 I CB 0.000 38.030 38.000 0.049 0.000 1.214 3 I N 1.930 122.518 120.570 0.030 0.000 2.509 3 I HA 0.646 4.816 4.170 -0.000 0.000 0.293 3 I C -0.855 175.275 176.117 0.022 0.000 1.020 3 I CA -0.274 61.052 61.300 0.043 0.000 1.088 3 I CB 2.170 40.202 38.000 0.052 0.000 1.267 3 I HN 0.445 nan 8.210 nan 0.000 0.430 4 T N 6.201 120.776 114.554 0.036 0.000 2.744 4 T HA 0.398 4.747 4.350 -0.000 0.000 0.291 4 T C 0.109 174.821 174.700 0.020 0.000 0.957 4 T CA -0.332 61.777 62.100 0.014 0.000 1.002 4 T CB 1.312 70.190 68.868 0.016 0.000 0.919 4 T HN 0.447 nan 8.240 nan 0.000 0.468 5 V N 3.143 123.053 119.914 -0.006 0.000 2.368 5 V HA 0.677 4.797 4.120 -0.000 0.000 0.266 5 V C 0.348 176.409 176.094 -0.055 0.000 1.045 5 V CA -0.750 61.545 62.300 -0.007 0.000 0.899 5 V CB 0.209 32.019 31.823 -0.021 0.000 1.006 5 V HN 1.048 nan 8.190 nan 0.000 0.470 6 A N 4.301 127.063 122.820 -0.098 0.000 2.393 6 A HA 0.921 5.241 4.320 -0.000 0.000 0.306 6 A C -0.075 177.285 177.584 -0.373 0.000 1.050 6 A CA -0.368 51.535 52.037 -0.223 0.000 0.724 6 A CB 1.966 20.816 19.000 -0.249 0.000 1.248 6 A HN 0.955 nan 8.150 nan 0.000 0.424 7 S N 0.047 115.475 115.700 -0.453 0.000 2.677 7 S HA 0.795 5.264 4.470 -0.000 0.000 0.304 7 S C -0.617 173.525 174.600 -0.763 0.000 1.108 7 S CA -0.500 57.407 58.200 -0.488 0.000 0.944 7 S CB 0.923 64.020 63.200 -0.171 0.000 1.127 7 S HN 0.528 nan 8.310 nan 0.000 0.511 8 F N 0.233 120.185 119.950 0.004 0.000 2.639 8 F HA 0.558 5.085 4.527 -0.000 0.000 0.302 8 F C 0.784 176.586 175.800 0.002 0.000 1.097 8 F CA -0.342 57.657 58.000 -0.003 0.000 1.294 8 F CB 0.196 39.189 39.000 -0.012 0.000 1.027 8 F HN 0.427 nan 8.300 nan 0.000 0.550 9 K N -0.790 119.662 120.400 0.087 0.000 2.597 9 K HA 0.519 4.839 4.320 -0.000 0.000 0.282 9 K C -0.343 176.276 176.600 0.031 0.000 0.975 9 K CA -0.793 55.534 56.287 0.066 0.000 0.867 9 K CB 2.175 34.722 32.500 0.078 0.000 1.465 9 K HN 0.071 nan 8.250 nan 0.000 0.417 10 G N -0.771 108.047 108.800 0.029 0.000 2.476 10 G HA2 0.454 4.414 3.960 -0.000 0.000 0.269 10 G HA3 0.454 4.414 3.960 -0.000 0.000 0.269 10 G C 0.629 175.546 174.900 0.028 0.000 1.195 10 G CA 0.430 45.543 45.100 0.023 0.000 0.843 10 G HN 0.859 nan 8.290 nan 0.000 0.545 11 G N -1.222 107.596 108.800 0.029 0.000 2.132 11 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.228 11 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.228 11 G C 0.761 175.681 174.900 0.032 0.000 1.000 11 G CA 0.818 45.937 45.100 0.031 0.000 0.693 11 G HN 1.986 nan 8.290 nan 0.000 0.515 12 V N -3.031 116.903 119.914 0.033 0.000 3.578 12 V HA 0.657 4.777 4.120 -0.000 0.000 0.290 12 V C 1.804 177.918 176.094 0.033 0.000 1.376 12 V CA 1.114 63.433 62.300 0.032 0.000 1.083 12 V CB 0.091 31.936 31.823 0.036 0.000 0.911 12 V HN 2.157 nan 8.190 nan 0.000 0.433 13 G N 1.191 110.016 108.800 0.042 0.000 2.141 13 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.242 13 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.242 13 G C 0.914 175.849 174.900 0.058 0.000 0.982 13 G CA 0.822 45.953 45.100 0.051 0.000 0.662 13 G HN 0.683 nan 8.290 nan 0.000 0.527 14 K N -0.080 120.345 120.400 0.042 0.000 1.980 14 K HA -0.184 4.136 4.320 -0.000 0.000 0.223 14 K C 2.455 179.071 176.600 0.027 0.000 1.052 14 K CA 2.446 58.747 56.287 0.023 0.000 0.974 14 K CB -0.748 31.748 32.500 -0.007 0.000 0.734 14 K HN 0.264 nan 8.250 nan 0.000 0.447 15 T N 0.619 115.203 114.554 0.050 0.000 2.653 15 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 15 T C 1.864 176.610 174.700 0.077 0.000 1.037 15 T CA 2.364 64.509 62.100 0.075 0.000 1.159 15 T CB -0.669 68.287 68.868 0.147 0.000 0.859 15 T HN 0.484 nan 8.240 nan 0.000 0.449 16 T N 1.113 115.774 114.554 0.179 0.000 2.759 16 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 16 T C 2.342 177.009 174.700 -0.054 0.000 1.042 16 T CA 1.880 64.114 62.100 0.222 0.000 1.140 16 T CB -0.671 68.337 68.868 0.234 0.000 0.864 16 T HN 0.692 nan 8.240 nan 0.000 0.455 17 T N 1.251 115.766 114.554 -0.065 0.000 2.737 17 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 17 T C 2.258 176.830 174.700 -0.212 0.000 1.038 17 T CA 1.459 63.459 62.100 -0.167 0.000 1.144 17 T CB -0.556 68.412 68.868 0.166 0.000 0.866 17 T HN 0.300 nan 8.240 nan 0.000 0.434 18 A N 1.129 123.865 122.820 -0.140 0.000 1.884 18 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 18 A C 2.704 180.100 177.584 -0.314 0.000 1.197 18 A CA 2.320 54.246 52.037 -0.184 0.000 0.637 18 A CB -1.398 17.521 19.000 -0.135 0.000 0.827 18 A HN 0.476 nan 8.150 nan 0.000 0.450 19 V N -0.612 119.085 119.914 -0.361 0.000 2.332 19 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 19 V C 2.386 178.173 176.094 -0.512 0.000 1.055 19 V CA 2.672 64.662 62.300 -0.516 0.000 1.038 19 V CB -1.043 30.179 31.823 -1.001 0.000 0.651 19 V HN 0.764 nan 8.190 nan 0.000 0.450 20 H N -1.543 117.268 119.070 -0.433 0.000 2.403 20 H HA -0.003 4.553 4.556 -0.000 0.000 0.298 20 H C 1.910 177.160 175.328 -0.130 0.000 1.059 20 H CA 0.967 56.851 56.048 -0.273 0.000 1.363 20 H CB -0.089 29.220 29.762 -0.755 0.000 1.410 20 H HN 0.189 nan 8.280 nan 0.000 0.528 21 L N 0.293 121.421 121.223 -0.158 0.000 2.131 21 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 21 L C 2.160 178.976 176.870 -0.089 0.000 1.092 21 L CA 1.390 56.198 54.840 -0.054 0.000 0.759 21 L CB -0.642 41.364 42.059 -0.088 0.000 0.903 21 L HN 0.193 nan 8.230 nan 0.000 0.435 22 S N -0.626 114.869 115.700 -0.342 0.000 2.383 22 S HA -0.127 4.342 4.470 -0.000 0.000 0.227 22 S C 2.181 176.589 174.600 -0.319 0.000 1.026 22 S CA 0.929 58.770 58.200 -0.598 0.000 0.981 22 S CB -0.442 61.784 63.200 -1.623 0.000 0.818 22 S HN 0.507 nan 8.310 nan 0.000 0.472 23 A N 1.083 123.868 122.820 -0.059 0.000 1.877 23 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 23 A C 1.930 179.707 177.584 0.323 0.000 1.186 23 A CA 1.589 53.748 52.037 0.203 0.000 0.620 23 A CB -1.105 17.984 19.000 0.148 0.000 0.822 23 A HN 0.498 nan 8.150 nan 0.000 0.443 24 Y N 0.802 121.317 120.300 0.360 0.000 2.040 24 Y HA -0.256 4.294 4.550 -0.000 0.000 0.275 24 Y C 2.046 178.021 175.900 0.125 0.000 1.171 24 Y CA 2.176 60.437 58.100 0.269 0.000 1.123 24 Y CB -0.402 38.120 38.460 0.103 0.000 0.963 24 Y HN 0.230 nan 8.280 nan 0.000 0.493 25 L N -0.719 120.514 121.223 0.017 0.000 2.201 25 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 25 L C 2.662 179.496 176.870 -0.059 0.000 1.105 25 L CA 0.867 55.661 54.840 -0.077 0.000 0.775 25 L CB -1.091 40.954 42.059 -0.024 0.000 0.913 25 L HN 0.327 nan 8.230 nan 0.000 0.440 26 A N 0.661 123.477 122.820 -0.006 0.000 1.972 26 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 26 A C 2.247 179.836 177.584 0.008 0.000 1.169 26 A CA 1.096 53.157 52.037 0.041 0.000 0.635 26 A CB -0.588 18.483 19.000 0.117 0.000 0.810 26 A HN 0.372 nan 8.150 nan 0.000 0.446 27 L N -0.636 120.572 121.223 -0.025 0.000 2.189 27 L HA -0.277 4.063 4.340 -0.000 0.000 0.214 27 L C 2.839 179.657 176.870 -0.088 0.000 1.097 27 L CA 2.042 56.844 54.840 -0.062 0.000 0.764 27 L CB -0.436 41.562 42.059 -0.100 0.000 0.900 27 L HN 0.735 nan 8.230 nan 0.000 0.436 28 Q N -0.295 119.440 119.800 -0.108 0.000 2.462 28 Q HA 0.133 4.473 4.340 -0.000 0.000 0.224 28 Q C 0.800 176.783 176.000 -0.028 0.000 0.911 28 Q CA 0.925 56.682 55.803 -0.078 0.000 0.925 28 Q CB 0.952 29.626 28.738 -0.107 0.000 1.063 28 Q HN 0.313 nan 8.270 nan 0.000 0.572 29 G N 0.273 109.067 108.800 -0.010 0.000 2.798 29 G HA2 0.377 4.337 3.960 -0.000 0.000 0.286 29 G HA3 0.377 4.337 3.960 -0.000 0.000 0.286 29 G C -1.617 173.318 174.900 0.059 0.000 1.389 29 G CA -0.723 44.391 45.100 0.023 0.000 0.894 29 G HN 0.192 nan 8.290 nan 0.000 0.488 30 E N -0.056 120.200 120.200 0.093 0.000 2.344 30 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 30 E C -0.452 176.315 176.600 0.279 0.000 1.021 30 E CA 0.483 56.991 56.400 0.180 0.000 0.887 30 E CB 0.817 30.615 29.700 0.164 0.000 0.997 30 E HN 0.255 nan 8.360 nan 0.000 0.429 31 T N 3.506 118.215 114.554 0.258 0.000 2.876 31 T HA 0.403 4.752 4.350 -0.000 0.000 0.289 31 T C -0.706 173.915 174.700 -0.131 0.000 1.014 31 T CA -0.648 61.507 62.100 0.091 0.000 0.986 31 T CB 0.899 69.765 68.868 -0.003 0.000 1.021 31 T HN 0.259 nan 8.240 nan 0.000 0.458 32 L N 3.453 124.476 121.223 -0.333 0.000 2.333 32 L HA 0.561 4.901 4.340 -0.000 0.000 0.280 32 L C -1.186 175.515 176.870 -0.281 0.000 1.004 32 L CA -1.131 53.411 54.840 -0.497 0.000 0.820 32 L CB 1.539 43.253 42.059 -0.575 0.000 1.247 32 L HN 0.405 nan 8.230 nan 0.000 0.416 33 L N 6.288 127.374 121.223 -0.228 0.000 2.264 33 L HA 0.471 4.810 4.340 -0.000 0.000 0.289 33 L C -0.505 176.286 176.870 -0.132 0.000 1.044 33 L CA 0.077 54.800 54.840 -0.195 0.000 0.807 33 L CB 1.005 42.963 42.059 -0.168 0.000 1.192 33 L HN 0.372 nan 8.230 nan 0.000 0.425 34 I N 4.919 125.421 120.570 -0.113 0.000 2.312 34 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 34 I C -0.272 175.808 176.117 -0.062 0.000 1.008 34 I CA -0.418 60.832 61.300 -0.083 0.000 1.226 34 I CB 1.243 39.211 38.000 -0.053 0.000 1.371 34 I HN 0.532 nan 8.210 nan 0.000 0.468 35 D N 5.875 126.245 120.400 -0.051 0.000 2.365 35 D HA 0.225 4.865 4.640 -0.000 0.000 0.237 35 D C 0.624 176.911 176.300 -0.021 0.000 1.190 35 D CA -0.161 53.821 54.000 -0.029 0.000 0.867 35 D CB 1.445 42.236 40.800 -0.016 0.000 1.050 35 D HN 0.699 nan 8.370 nan 0.000 0.491 36 G N 3.173 111.961 108.800 -0.020 0.000 4.098 36 G HA2 0.046 4.005 3.960 -0.000 0.000 0.300 36 G HA3 0.046 4.005 3.960 -0.000 0.000 0.300 36 G C -0.030 174.863 174.900 -0.011 0.000 1.187 36 G CA -0.429 44.663 45.100 -0.014 0.000 0.964 36 G HN 0.388 nan 8.290 nan 0.000 0.559 37 D N 0.623 121.020 120.400 -0.004 0.000 2.329 37 D HA 0.314 4.954 4.640 -0.000 0.000 0.232 37 D C -1.454 174.850 176.300 0.007 0.000 1.088 37 D CA -2.242 51.759 54.000 0.001 0.000 0.835 37 D CB 2.525 43.332 40.800 0.011 0.000 1.078 37 D HN -0.101 nan 8.370 nan 0.000 0.495 38 P HA -0.185 nan 4.420 nan 0.000 0.217 38 P C 0.796 178.103 177.300 0.013 0.000 1.148 38 P CA 1.131 64.236 63.100 0.008 0.000 0.834 38 P CB 0.152 31.856 31.700 0.008 0.000 0.783 39 N N -1.390 117.320 118.700 0.017 0.000 2.494 39 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 39 N C 0.494 176.020 175.510 0.026 0.000 1.076 39 N CA 0.381 53.444 53.050 0.021 0.000 0.908 39 N CB -0.817 37.684 38.487 0.024 0.000 0.967 39 N HN -0.206 nan 8.380 nan 0.000 0.449 40 R N -0.400 120.116 120.500 0.027 0.000 3.516 40 R HA -0.162 4.178 4.340 -0.000 0.000 0.271 40 R C 1.075 177.406 176.300 0.053 0.000 1.098 40 R CA 0.731 56.849 56.100 0.031 0.000 0.732 40 R CB -2.769 27.543 30.300 0.020 0.000 1.152 40 R HN 0.644 nan 8.270 nan 0.000 0.455 41 S N -2.097 113.646 115.700 0.072 0.000 2.423 41 S HA -0.036 4.433 4.470 -0.000 0.000 0.231 41 S C 1.948 176.659 174.600 0.186 0.000 1.014 41 S CA 0.845 59.110 58.200 0.107 0.000 0.965 41 S CB 0.048 63.312 63.200 0.107 0.000 0.785 41 S HN 0.529 nan 8.310 nan 0.000 0.495 42 A N 1.377 124.292 122.820 0.159 0.000 1.872 42 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 42 A C 2.416 180.085 177.584 0.141 0.000 1.187 42 A CA 1.786 53.928 52.037 0.176 0.000 0.614 42 A CB -1.623 17.422 19.000 0.074 0.000 0.826 42 A HN 0.536 nan 8.150 nan 0.000 0.442 43 T N -0.238 114.363 114.554 0.077 0.000 2.778 43 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 43 T C 1.755 176.493 174.700 0.063 0.000 1.050 43 T CA 1.642 63.767 62.100 0.041 0.000 1.137 43 T CB -0.358 68.518 68.868 0.014 0.000 0.860 43 T HN 0.589 nan 8.240 nan 0.000 0.468 44 G N -0.537 108.322 108.800 0.098 0.000 2.459 44 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.213 44 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.213 44 G C 1.358 176.348 174.900 0.150 0.000 1.155 44 G CA 0.076 45.229 45.100 0.087 0.000 0.811 44 G HN 0.432 nan 8.290 nan 0.000 0.534 45 W N 2.401 123.691 121.300 -0.016 0.000 2.321 45 W HA -0.110 4.550 4.660 -0.000 0.000 0.306 45 W C 2.264 178.748 176.519 -0.057 0.000 1.217 45 W CA 1.692 59.025 57.345 -0.021 0.000 1.257 45 W CB -0.847 28.612 29.460 -0.002 0.000 1.145 45 W HN 0.177 nan 8.180 nan 0.000 0.509 46 G N 0.623 109.548 108.800 0.208 0.000 2.491 46 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.218 46 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.218 46 G C 1.707 176.617 174.900 0.017 0.000 1.180 46 G CA 1.473 46.586 45.100 0.022 0.000 0.774 46 G HN 0.310 nan 8.290 nan 0.000 0.562 47 K N -0.047 120.372 120.400 0.030 0.000 2.001 47 K HA -0.008 4.312 4.320 -0.000 0.000 0.208 47 K C 2.691 179.298 176.600 0.012 0.000 1.048 47 K CA 0.901 57.193 56.287 0.009 0.000 0.932 47 K CB -0.200 32.304 32.500 0.008 0.000 0.715 47 K HN 0.053 nan 8.250 nan 0.000 0.437 48 R N 0.168 120.683 120.500 0.024 0.000 2.165 48 R HA -0.190 4.150 4.340 -0.000 0.000 0.254 48 R C 1.482 177.789 176.300 0.012 0.000 1.153 48 R CA 1.804 57.910 56.100 0.010 0.000 0.971 48 R CB -0.298 29.996 30.300 -0.011 0.000 0.878 48 R HN 0.398 nan 8.270 nan 0.000 0.449 49 G N -2.675 106.144 108.800 0.031 0.000 3.100 49 G HA2 0.371 4.331 3.960 -0.000 0.000 0.174 49 G HA3 0.371 4.331 3.960 -0.000 0.000 0.174 49 G C -1.377 173.510 174.900 -0.021 0.000 1.136 49 G CA 0.016 45.122 45.100 0.010 0.000 0.881 49 G HN 0.185 nan 8.290 nan 0.000 0.616 50 S N 0.040 115.711 115.700 -0.048 0.000 2.774 50 S HA 0.692 5.162 4.470 -0.000 0.000 0.297 50 S C -0.696 173.794 174.600 -0.183 0.000 1.143 50 S CA -0.602 57.533 58.200 -0.109 0.000 1.090 50 S CB 0.847 63.996 63.200 -0.086 0.000 1.019 50 S HN 0.523 nan 8.310 nan 0.000 0.482 51 L N 3.690 124.714 121.223 -0.332 0.000 2.379 51 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 51 L C -1.466 175.064 176.870 -0.566 0.000 1.084 51 L CA -2.271 52.229 54.840 -0.566 0.000 0.802 51 L CB 1.146 42.579 42.059 -1.042 0.000 1.175 51 L HN 0.492 nan 8.230 nan 0.000 0.448 52 P HA 0.082 nan 4.420 nan 0.000 0.253 52 P C -0.987 176.290 177.300 -0.037 0.000 1.508 52 P CA 0.303 63.303 63.100 -0.166 0.000 0.883 52 P CB -0.459 31.221 31.700 -0.033 0.000 1.519 53 F N -2.571 117.322 119.950 -0.095 0.000 2.711 53 F HA 0.697 5.224 4.527 -0.000 0.000 0.313 53 F C -0.573 175.158 175.800 -0.115 0.000 1.141 53 F CA -2.164 55.781 58.000 -0.092 0.000 0.941 53 F CB 0.863 39.788 39.000 -0.126 0.000 1.349 53 F HN -0.436 nan 8.300 nan 0.000 0.464 54 K N 1.461 121.903 120.400 0.070 0.000 2.234 54 K HA 0.603 4.922 4.320 -0.000 0.000 0.282 54 K C -1.528 175.040 176.600 -0.054 0.000 1.039 54 K CA -0.570 55.685 56.287 -0.054 0.000 0.928 54 K CB 1.466 33.918 32.500 -0.080 0.000 1.039 54 K HN 0.867 nan 8.250 nan 0.000 0.470 55 V N 6.683 126.546 119.914 -0.085 0.000 2.384 55 V HA 0.698 4.818 4.120 -0.000 0.000 0.287 55 V C -0.764 175.229 176.094 -0.169 0.000 1.020 55 V CA -0.361 61.891 62.300 -0.081 0.000 0.850 55 V CB 1.096 32.917 31.823 -0.004 0.000 0.987 55 V HN 0.673 nan 8.190 nan 0.000 0.436 56 V N 3.247 123.030 119.914 -0.218 0.000 3.166 56 V HA 0.707 4.827 4.120 -0.000 0.000 0.317 56 V C -0.263 175.737 176.094 -0.157 0.000 1.136 56 V CA -0.700 61.428 62.300 -0.286 0.000 1.035 56 V CB 1.921 33.424 31.823 -0.535 0.000 1.110 56 V HN 0.906 nan 8.190 nan 0.000 0.450 57 D N 0.233 120.559 120.400 -0.124 0.000 2.253 57 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 57 D C 0.956 177.235 176.300 -0.035 0.000 1.049 57 D CA 0.131 54.096 54.000 -0.057 0.000 0.929 57 D CB 2.182 42.961 40.800 -0.035 0.000 1.176 57 D HN 0.952 nan 8.370 nan 0.000 0.437 58 E N 2.625 122.815 120.200 -0.017 0.000 2.265 58 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 58 E C 0.891 177.502 176.600 0.019 0.000 0.996 58 E CA 0.653 57.053 56.400 -0.001 0.000 0.832 58 E CB 0.188 29.887 29.700 -0.001 0.000 0.756 58 E HN 0.280 nan 8.360 nan 0.000 0.491 59 R N 0.404 120.917 120.500 0.022 0.000 2.237 59 R HA -0.064 4.276 4.340 -0.000 0.000 0.219 59 R C 1.449 177.789 176.300 0.067 0.000 1.080 59 R CA 0.978 57.100 56.100 0.038 0.000 0.995 59 R CB -0.318 30.002 30.300 0.034 0.000 0.875 59 R HN 0.433 nan 8.270 nan 0.000 0.462 60 Q N -0.543 119.305 119.800 0.079 0.000 2.280 60 Q HA 0.296 4.635 4.340 -0.000 0.000 0.201 60 Q C 1.625 177.759 176.000 0.222 0.000 0.890 60 Q CA 0.359 56.271 55.803 0.182 0.000 0.947 60 Q CB 0.619 29.470 28.738 0.189 0.000 1.081 60 Q HN 0.226 nan 8.270 nan 0.000 0.502 61 A N 1.252 124.142 122.820 0.117 0.000 1.883 61 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 61 A C 2.266 179.926 177.584 0.126 0.000 1.186 61 A CA 1.829 53.931 52.037 0.108 0.000 0.624 61 A CB -0.826 18.207 19.000 0.056 0.000 0.822 61 A HN 0.429 nan 8.150 nan 0.000 0.444 62 A N -0.384 122.495 122.820 0.099 0.000 1.933 62 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 62 A C 2.122 179.751 177.584 0.076 0.000 1.175 62 A CA 2.126 54.209 52.037 0.077 0.000 0.628 62 A CB -0.405 18.627 19.000 0.053 0.000 0.814 62 A HN 0.629 nan 8.150 nan 0.000 0.444 63 K N -1.811 118.648 120.400 0.099 0.000 2.021 63 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 63 K C 1.666 178.221 176.600 -0.076 0.000 1.047 63 K CA 1.428 57.711 56.287 -0.006 0.000 0.943 63 K CB -0.320 32.171 32.500 -0.015 0.000 0.725 63 K HN 0.454 nan 8.250 nan 0.000 0.439 64 Y N 0.234 120.586 120.300 0.086 0.000 2.519 64 Y HA 0.139 4.689 4.550 -0.000 0.000 0.287 64 Y C 2.124 178.156 175.900 0.220 0.000 1.128 64 Y CA 0.627 58.822 58.100 0.158 0.000 1.282 64 Y CB -0.045 38.504 38.460 0.147 0.000 1.027 64 Y HN 0.214 nan 8.280 nan 0.000 0.551 65 A N 0.892 123.871 122.820 0.265 0.000 1.969 65 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 65 A C -0.236 177.461 177.584 0.189 0.000 1.169 65 A CA 1.172 53.342 52.037 0.221 0.000 0.635 65 A CB -1.563 17.518 19.000 0.136 0.000 0.810 65 A HN 0.268 nan 8.150 nan 0.000 0.445 66 P HA 0.008 nan 4.420 nan 0.000 0.236 66 P C 0.542 177.852 177.300 0.017 0.000 1.177 66 P CA 0.897 64.031 63.100 0.056 0.000 0.773 66 P CB 0.022 31.734 31.700 0.020 0.000 0.878 67 K N -1.462 118.946 120.400 0.013 0.000 2.404 67 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 67 K C -0.169 176.169 176.600 -0.437 0.000 1.023 67 K CA 0.219 56.389 56.287 -0.196 0.000 1.094 67 K CB -0.098 32.245 32.500 -0.262 0.000 0.841 67 K HN 0.188 nan 8.250 nan 0.000 0.523 68 Y N 0.119 120.447 120.300 0.047 0.000 2.446 68 Y HA 0.172 4.722 4.550 -0.000 0.000 0.345 68 Y C 1.093 177.011 175.900 0.030 0.000 0.984 68 Y CA -0.923 57.203 58.100 0.043 0.000 1.058 68 Y CB 1.734 40.228 38.460 0.055 0.000 1.220 68 Y HN -0.138 nan 8.280 nan 0.000 0.455 69 Q N 0.920 120.824 119.800 0.173 0.000 2.096 69 Q HA 0.023 4.362 4.340 -0.000 0.000 0.197 69 Q C -0.347 175.712 176.000 0.099 0.000 0.964 69 Q CA 0.874 56.736 55.803 0.099 0.000 0.838 69 Q CB 0.196 28.976 28.738 0.070 0.000 0.906 69 Q HN 0.524 nan 8.270 nan 0.000 0.444 70 N N 0.425 119.194 118.700 0.116 0.000 2.284 70 N HA 0.450 5.190 4.740 -0.000 0.000 0.300 70 N C -1.149 174.384 175.510 0.039 0.000 1.047 70 N CA -0.273 52.813 53.050 0.061 0.000 0.821 70 N CB 2.137 40.639 38.487 0.026 0.000 1.337 70 N HN 0.005 nan 8.380 nan 0.000 0.482 71 I N 1.408 121.987 120.570 0.014 0.000 2.436 71 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 71 I C -0.438 175.645 176.117 -0.058 0.000 1.010 71 I CA -0.946 60.337 61.300 -0.029 0.000 1.098 71 I CB 2.080 40.087 38.000 0.011 0.000 1.266 71 I HN -0.001 nan 8.210 nan 0.000 0.434 72 V N 7.146 126.986 119.914 -0.123 0.000 2.427 72 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 72 V C 0.065 176.094 176.094 -0.109 0.000 1.034 72 V CA -0.481 61.745 62.300 -0.123 0.000 0.893 72 V CB 1.790 33.495 31.823 -0.196 0.000 0.982 72 V HN 0.471 nan 8.190 nan 0.000 0.452 73 I N 3.748 124.277 120.570 -0.069 0.000 2.377 73 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 73 I C -0.639 175.443 176.117 -0.058 0.000 0.987 73 I CA -0.330 60.937 61.300 -0.055 0.000 1.185 73 I CB 1.820 39.802 38.000 -0.029 0.000 1.341 73 I HN 0.584 nan 8.210 nan 0.000 0.455 74 D N 5.029 125.394 120.400 -0.057 0.000 2.441 74 D HA 0.319 4.959 4.640 -0.000 0.000 0.231 74 D C -0.820 175.456 176.300 -0.040 0.000 1.073 74 D CA -0.041 53.929 54.000 -0.050 0.000 0.850 74 D CB 1.277 42.049 40.800 -0.047 0.000 1.062 74 D HN 0.444 nan 8.370 nan 0.000 0.524 75 T N 2.291 116.815 114.554 -0.050 0.000 2.909 75 T HA 0.367 4.717 4.350 -0.000 0.000 0.299 75 T C -1.016 173.636 174.700 -0.080 0.000 1.073 75 T CA -0.661 61.408 62.100 -0.052 0.000 0.999 75 T CB 1.473 70.313 68.868 -0.047 0.000 1.098 75 T HN 0.378 nan 8.240 nan 0.000 0.477 76 Q N 2.883 122.642 119.800 -0.069 0.000 2.288 76 Q HA 0.654 4.994 4.340 -0.000 0.000 0.254 76 Q C 1.187 177.117 176.000 -0.117 0.000 0.932 76 Q CA 0.421 56.166 55.803 -0.096 0.000 0.902 76 Q CB 1.070 29.779 28.738 -0.048 0.000 1.203 76 Q HN 0.807 nan 8.270 nan 0.000 0.415 77 A N 5.028 127.717 122.820 -0.218 0.000 1.869 77 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 77 A C 0.048 177.629 177.584 -0.006 0.000 1.203 77 A CA 1.824 53.762 52.037 -0.166 0.000 0.638 77 A CB -0.749 18.051 19.000 -0.333 0.000 0.831 77 A HN 1.035 nan 8.150 nan 0.000 0.450 78 R N -1.950 118.572 120.500 0.036 0.000 2.331 78 R HA -0.111 4.228 4.340 -0.000 0.000 0.335 78 R C -2.959 173.379 176.300 0.064 0.000 1.089 78 R CA 0.478 56.607 56.100 0.049 0.000 0.921 78 R CB -2.677 27.635 30.300 0.020 0.000 2.657 78 R HN 0.407 nan 8.270 nan 0.000 0.496 79 P HA 0.163 nan 4.420 nan 0.000 0.275 79 P C -0.473 176.846 177.300 0.032 0.000 1.227 79 P CA -0.072 63.062 63.100 0.056 0.000 0.781 79 P CB 1.001 32.727 31.700 0.043 0.000 0.906 80 E N 0.476 120.690 120.200 0.024 0.000 2.661 80 E HA 0.116 4.466 4.350 -0.000 0.000 0.202 80 E C 0.274 176.880 176.600 0.009 0.000 0.911 80 E CA -0.076 56.333 56.400 0.015 0.000 1.581 80 E CB 0.346 30.054 29.700 0.014 0.000 1.667 80 E HN 0.337 nan 8.360 nan 0.000 0.911 81 D N -0.397 120.009 120.400 0.010 0.000 2.583 81 D HA 0.053 4.693 4.640 -0.000 0.000 0.123 81 D C -0.336 175.964 176.300 0.000 0.000 1.382 81 D CA -0.064 53.938 54.000 0.003 0.000 1.522 81 D CB 0.541 41.344 40.800 0.004 0.000 1.976 81 D HN -0.172 nan 8.370 nan 0.000 0.191 82 E N 1.809 122.011 120.200 0.002 0.000 2.989 82 E HA 0.146 4.496 4.350 -0.000 0.000 0.224 82 E C -0.313 176.293 176.600 0.010 0.000 1.175 82 E CA -0.068 56.332 56.400 0.000 0.000 1.300 82 E CB 0.478 30.176 29.700 -0.003 0.000 1.422 82 E HN 0.181 nan 8.360 nan 0.000 0.439 83 D N 0.465 120.877 120.400 0.021 0.000 2.263 83 D HA -0.152 4.487 4.640 -0.000 0.000 0.208 83 D C 1.495 177.814 176.300 0.032 0.000 0.971 83 D CA 0.577 54.594 54.000 0.029 0.000 0.867 83 D CB 0.411 41.234 40.800 0.038 0.000 0.929 83 D HN 0.226 nan 8.370 nan 0.000 0.492 84 L N 0.854 122.096 121.223 0.032 0.000 1.994 84 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 84 L C 2.328 179.195 176.870 -0.005 0.000 1.071 84 L CA 1.537 56.383 54.840 0.009 0.000 0.745 84 L CB -1.253 40.791 42.059 -0.026 0.000 0.892 84 L HN 0.104 nan 8.230 nan 0.000 0.431 85 E N -0.294 119.902 120.200 -0.005 0.000 2.048 85 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 85 E C 2.113 178.721 176.600 0.013 0.000 1.021 85 E CA 1.836 58.238 56.400 0.003 0.000 0.825 85 E CB -0.222 29.481 29.700 0.004 0.000 0.756 85 E HN 0.460 nan 8.360 nan 0.000 0.454 86 A N 0.207 123.035 122.820 0.014 0.000 2.072 86 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 86 A C 2.362 179.957 177.584 0.019 0.000 1.156 86 A CA 0.267 52.315 52.037 0.018 0.000 0.701 86 A CB -0.357 18.653 19.000 0.016 0.000 0.816 86 A HN 0.186 nan 8.150 nan 0.000 0.458 87 L N -0.681 120.552 121.223 0.017 0.000 2.083 87 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 87 L C 2.965 179.853 176.870 0.029 0.000 1.083 87 L CA 1.151 56.001 54.840 0.016 0.000 0.752 87 L CB -0.319 41.744 42.059 0.006 0.000 0.899 87 L HN 0.450 nan 8.230 nan 0.000 0.433 88 A N -0.996 121.844 122.820 0.034 0.000 2.067 88 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 88 A C 1.857 179.470 177.584 0.049 0.000 1.158 88 A CA 1.861 53.930 52.037 0.053 0.000 0.661 88 A CB -0.388 18.649 19.000 0.063 0.000 0.801 88 A HN 0.415 nan 8.150 nan 0.000 0.452 89 D N -1.047 119.376 120.400 0.038 0.000 2.305 89 D HA 0.076 4.715 4.640 -0.000 0.000 0.206 89 D C 1.829 178.155 176.300 0.043 0.000 0.974 89 D CA 0.970 54.993 54.000 0.039 0.000 0.871 89 D CB -0.174 40.646 40.800 0.032 0.000 0.947 89 D HN 0.296 nan 8.370 nan 0.000 0.516 90 G N -0.373 108.451 108.800 0.039 0.000 2.776 90 G HA2 0.018 3.978 3.960 -0.000 0.000 0.209 90 G HA3 0.018 3.978 3.960 -0.000 0.000 0.209 90 G C 0.589 175.519 174.900 0.049 0.000 1.145 90 G CA 0.833 45.958 45.100 0.041 0.000 0.791 90 G HN 0.448 nan 8.290 nan 0.000 0.530 91 C N -2.757 116.579 119.300 0.059 0.000 3.171 91 C HA 0.586 5.045 4.460 -0.000 0.000 0.308 91 C C 0.842 175.890 174.990 0.097 0.000 1.334 91 C CA -0.963 58.098 59.018 0.071 0.000 1.473 91 C CB 1.620 29.398 27.740 0.063 0.000 1.866 91 C HN 0.096 nan 8.230 nan 0.000 0.465 92 D N 0.076 120.543 120.400 0.113 0.000 2.178 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.201 92 D C 0.252 176.679 176.300 0.211 0.000 0.980 92 D CA 1.533 55.632 54.000 0.165 0.000 0.842 92 D CB 0.248 41.121 40.800 0.122 0.000 0.948 92 D HN 0.539 nan 8.370 nan 0.000 0.472 93 L N 0.469 121.785 121.223 0.155 0.000 2.513 93 L HA 0.235 4.575 4.340 -0.000 0.000 0.261 93 L C -1.695 175.266 176.870 0.151 0.000 0.945 93 L CA -0.829 54.114 54.840 0.172 0.000 0.848 93 L CB 2.677 44.832 42.059 0.160 0.000 1.334 93 L HN -0.176 nan 8.230 nan 0.000 0.407 94 L N 5.152 126.482 121.223 0.177 0.000 2.259 94 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 94 L C -0.725 176.264 176.870 0.198 0.000 1.051 94 L CA -0.021 54.917 54.840 0.163 0.000 0.824 94 L CB 1.371 43.521 42.059 0.153 0.000 1.206 94 L HN 0.292 nan 8.230 nan 0.000 0.429 95 V N 7.021 127.041 119.914 0.177 0.000 2.530 95 V HA 0.312 4.431 4.120 -0.000 0.000 0.282 95 V C 0.370 176.563 176.094 0.165 0.000 1.048 95 V CA -0.055 62.386 62.300 0.236 0.000 0.997 95 V CB 1.194 33.165 31.823 0.246 0.000 0.987 95 V HN 0.600 nan 8.190 nan 0.000 0.477 96 I N 7.488 128.174 120.570 0.194 0.000 2.495 96 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 96 I C -2.442 173.761 176.117 0.144 0.000 1.045 96 I CA -1.795 59.583 61.300 0.129 0.000 1.135 96 I CB 2.276 40.392 38.000 0.193 0.000 1.241 96 I HN 0.449 nan 8.210 nan 0.000 0.469 97 P HA 0.189 nan 4.420 nan 0.000 0.279 97 P C -0.570 176.782 177.300 0.087 0.000 1.239 97 P CA -0.165 62.992 63.100 0.094 0.000 0.789 97 P CB 1.840 33.578 31.700 0.063 0.000 0.933 98 S N 0.682 116.433 115.700 0.085 0.000 2.546 98 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 98 S C -0.438 174.190 174.600 0.047 0.000 1.121 98 S CA -0.452 57.794 58.200 0.077 0.000 0.887 98 S CB 0.968 64.224 63.200 0.094 0.000 1.094 98 S HN 0.534 nan 8.310 nan 0.000 0.474 99 T N 1.693 116.271 114.554 0.039 0.000 2.847 99 T HA 0.458 4.808 4.350 -0.000 0.000 0.279 99 T C -2.315 172.397 174.700 0.019 0.000 0.984 99 T CA -1.520 60.593 62.100 0.021 0.000 0.988 99 T CB 0.631 69.510 68.868 0.017 0.000 1.040 99 T HN 0.350 nan 8.240 nan 0.000 0.528 100 P HA 0.105 nan 4.420 nan 0.000 0.249 100 P C 0.279 177.581 177.300 0.003 0.000 1.229 100 P CA 0.100 63.202 63.100 0.004 0.000 0.788 100 P CB -0.051 31.645 31.700 -0.007 0.000 1.072 101 D N -0.369 120.034 120.400 0.005 0.000 2.371 101 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 101 D C 1.227 177.530 176.300 0.006 0.000 1.218 101 D CA -0.192 53.810 54.000 0.004 0.000 0.945 101 D CB 1.049 41.852 40.800 0.005 0.000 1.137 101 D HN -0.083 nan 8.370 nan 0.000 0.464 102 A N 1.107 123.929 122.820 0.003 0.000 1.863 102 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 102 A C 2.396 179.983 177.584 0.006 0.000 1.233 102 A CA 2.782 54.820 52.037 0.002 0.000 0.655 102 A CB -1.329 17.671 19.000 -0.000 0.000 0.839 102 A HN 0.746 nan 8.150 nan 0.000 0.454 103 L N -3.541 117.687 121.223 0.009 0.000 2.478 103 L HA 0.295 4.634 4.340 -0.000 0.000 0.223 103 L C 2.274 179.157 176.870 0.022 0.000 1.140 103 L CA 1.280 56.127 54.840 0.013 0.000 0.842 103 L CB -0.603 41.463 42.059 0.013 0.000 0.953 103 L HN 0.312 nan 8.230 nan 0.000 0.452 104 A N 1.196 124.032 122.820 0.027 0.000 1.854 104 A HA -0.062 4.257 4.320 -0.000 0.000 0.214 104 A C 2.117 179.728 177.584 0.045 0.000 1.192 104 A CA 1.245 53.308 52.037 0.042 0.000 0.611 104 A CB -0.687 18.337 19.000 0.041 0.000 0.832 104 A HN 0.353 nan 8.150 nan 0.000 0.442 105 L N 0.565 121.806 121.223 0.030 0.000 2.043 105 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 105 L C 2.097 178.969 176.870 0.004 0.000 1.075 105 L CA 2.412 57.264 54.840 0.020 0.000 0.752 105 L CB -1.058 41.007 42.059 0.011 0.000 0.891 105 L HN 0.639 nan 8.230 nan 0.000 0.432 106 D N -1.006 119.395 120.400 0.002 0.000 2.149 106 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 106 D C 2.108 178.397 176.300 -0.018 0.000 0.990 106 D CA 1.260 55.255 54.000 -0.010 0.000 0.839 106 D CB 0.120 40.917 40.800 -0.005 0.000 0.948 106 D HN 0.316 nan 8.370 nan 0.000 0.460 107 A N 0.113 122.935 122.820 0.004 0.000 2.014 107 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 107 A C 1.362 178.907 177.584 -0.065 0.000 1.163 107 A CA 0.158 52.196 52.037 0.002 0.000 0.652 107 A CB -0.455 18.589 19.000 0.074 0.000 0.808 107 A HN 0.373 nan 8.150 nan 0.000 0.449 111 T N 0.178 114.527 114.554 -0.343 0.000 3.057 111 T HA 0.210 4.560 4.350 -0.000 0.000 0.254 111 T C 1.726 176.258 174.700 -0.281 0.000 1.094 111 T CA 0.455 62.313 62.100 -0.405 0.000 1.088 111 T CB 0.017 68.397 68.868 -0.813 0.000 0.934 111 T HN 0.183 nan 8.240 nan 0.000 0.497 112 I N 0.930 121.377 120.570 -0.205 0.000 2.315 112 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 112 I C 2.386 178.442 176.117 -0.101 0.000 1.125 112 I CA 1.515 62.738 61.300 -0.128 0.000 1.392 112 I CB -0.218 37.736 38.000 -0.077 0.000 1.065 112 I HN 0.395 nan 8.210 nan 0.000 0.424 113 E N -0.117 120.021 120.200 -0.103 0.000 2.152 113 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 113 E C 2.096 178.649 176.600 -0.080 0.000 0.983 113 E CA 1.448 57.803 56.400 -0.075 0.000 0.818 113 E CB 0.094 29.754 29.700 -0.065 0.000 0.758 113 E HN 0.449 nan 8.360 nan 0.000 0.467 114 T N 1.147 115.632 114.554 -0.114 0.000 2.814 114 T HA -0.016 4.334 4.350 -0.000 0.000 0.254 114 T C 1.921 176.535 174.700 -0.145 0.000 1.037 114 T CA 0.338 62.371 62.100 -0.112 0.000 1.143 114 T CB -0.176 68.620 68.868 -0.120 0.000 0.866 114 T HN 0.072 nan 8.240 nan 0.000 0.431 115 L N 1.096 122.180 121.223 -0.232 0.000 2.064 115 L HA -0.301 4.038 4.340 -0.000 0.000 0.216 115 L C 2.817 179.608 176.870 -0.132 0.000 1.077 115 L CA 1.728 56.349 54.840 -0.364 0.000 0.766 115 L CB -0.615 41.197 42.059 -0.412 0.000 0.890 115 L HN 0.415 nan 8.230 nan 0.000 0.435 116 Q N -0.451 119.331 119.800 -0.030 0.000 2.167 116 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 116 Q C 2.091 178.116 176.000 0.042 0.000 0.970 116 Q CA 1.193 57.025 55.803 0.049 0.000 0.855 116 Q CB -0.006 28.747 28.738 0.025 0.000 0.911 116 Q HN 0.470 nan 8.270 nan 0.000 0.438 117 K N 0.156 120.557 120.400 0.000 0.000 2.360 117 K HA -0.119 4.200 4.320 -0.000 0.000 0.201 117 K C 1.548 178.162 176.600 0.024 0.000 1.046 117 K CA 0.479 56.768 56.287 0.003 0.000 0.945 117 K CB 0.041 32.531 32.500 -0.017 0.000 0.750 117 K HN 0.084 nan 8.250 nan 0.000 0.464 118 L N 0.244 121.492 121.223 0.041 0.000 2.465 118 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 118 L C 0.782 177.729 176.870 0.128 0.000 1.145 118 L CA 1.126 56.009 54.840 0.071 0.000 0.834 118 L CB -0.626 41.450 42.059 0.028 0.000 0.944 118 L HN 0.359 nan 8.230 nan 0.000 0.451 119 G N -0.785 108.091 108.800 0.127 0.000 2.829 119 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.628 119 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.628 119 G C 0.406 175.370 174.900 0.108 0.000 1.412 119 G CA 0.029 45.178 45.100 0.081 0.000 0.864 119 G HN 0.282 nan 8.290 nan 0.000 0.544 120 N N 0.004 118.693 118.700 -0.019 0.000 2.414 120 N HA -0.002 4.738 4.740 -0.000 0.000 0.177 120 N C 1.099 176.443 175.510 -0.277 0.000 1.062 120 N CA 1.200 54.162 53.050 -0.146 0.000 0.890 120 N CB -0.061 38.358 38.487 -0.113 0.000 1.070 120 N HN 0.728 nan 8.380 nan 0.000 0.454 121 N N 0.614 119.218 118.700 -0.160 0.000 2.389 121 N HA 0.150 4.890 4.740 -0.000 0.000 0.260 121 N C 0.617 176.070 175.510 -0.096 0.000 1.191 121 N CA -0.301 52.669 53.050 -0.134 0.000 0.885 121 N CB 0.298 38.747 38.487 -0.063 0.000 1.162 121 N HN 0.123 nan 8.380 nan 0.000 0.512 122 R N -0.025 120.455 120.500 -0.033 0.000 2.254 122 R HA 0.236 4.576 4.340 -0.000 0.000 0.195 122 R C -0.192 176.239 176.300 0.219 0.000 0.957 122 R CA 0.359 56.511 56.100 0.087 0.000 1.024 122 R CB -0.119 30.262 30.300 0.134 0.000 0.952 122 R HN 0.414 nan 8.270 nan 0.000 0.484 123 F N -0.674 119.266 119.950 -0.017 0.000 2.745 123 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 123 F C -1.125 174.615 175.800 -0.100 0.000 1.155 123 F CA -1.736 56.250 58.000 -0.023 0.000 0.937 123 F CB 1.436 40.437 39.000 0.002 0.000 1.361 123 F HN -0.233 nan 8.300 nan 0.000 0.472 124 R N 1.396 121.812 120.500 -0.140 0.000 2.687 124 R HA 0.643 4.983 4.340 -0.000 0.000 0.265 124 R C -2.585 173.597 176.300 -0.196 0.000 1.048 124 R CA -0.615 55.209 56.100 -0.459 0.000 0.884 124 R CB 1.705 31.510 30.300 -0.824 0.000 1.258 124 R HN 0.904 nan 8.270 nan 0.000 0.469 125 I N 3.734 124.208 120.570 -0.160 0.000 2.354 125 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 125 I C -0.891 175.279 176.117 0.088 0.000 0.989 125 I CA -1.046 60.293 61.300 0.065 0.000 1.188 125 I CB 1.754 39.825 38.000 0.117 0.000 1.342 125 I HN 0.486 nan 8.210 nan 0.000 0.457 126 L N 8.199 129.567 121.223 0.240 0.000 2.298 126 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 126 L C -0.864 176.085 176.870 0.131 0.000 1.013 126 L CA -0.184 54.837 54.840 0.302 0.000 0.824 126 L CB 1.115 43.376 42.059 0.337 0.000 1.221 126 L HN 0.429 nan 8.230 nan 0.000 0.418 127 L N 5.201 126.472 121.223 0.081 0.000 2.369 127 L HA 0.392 4.732 4.340 -0.000 0.000 0.279 127 L C 0.391 177.256 176.870 -0.008 0.000 1.108 127 L CA -0.122 54.738 54.840 0.033 0.000 0.852 127 L CB 0.742 42.812 42.059 0.018 0.000 1.169 127 L HN 0.758 nan 8.230 nan 0.000 0.452 128 T N 0.014 114.562 114.554 -0.010 0.000 2.924 128 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 128 T C 0.535 175.210 174.700 -0.042 0.000 1.045 128 T CA -0.737 61.335 62.100 -0.047 0.000 1.015 128 T CB 1.594 70.445 68.868 -0.030 0.000 1.103 128 T HN 0.518 nan 8.240 nan 0.000 0.496 129 I N 0.008 120.541 120.570 -0.061 0.000 6.250 129 I HA -0.177 3.993 4.170 -0.000 0.000 0.126 129 I C -0.182 175.906 176.117 -0.049 0.000 1.820 129 I CA -0.216 61.059 61.300 -0.041 0.000 2.062 129 I CB -1.720 36.275 38.000 -0.010 0.000 3.453 129 I HN 0.616 nan 8.210 nan 0.000 0.177 130 I N 4.102 124.633 120.570 -0.065 0.000 2.752 130 I HA 0.060 4.229 4.170 -0.000 0.000 0.286 130 I C -1.031 175.037 176.117 -0.082 0.000 1.180 130 I CA -1.658 59.604 61.300 -0.062 0.000 1.404 130 I CB -0.921 37.042 38.000 -0.061 0.000 1.389 130 I HN 0.034 nan 8.210 nan 0.000 0.549 131 P HA 0.064 nan 4.420 nan 0.000 0.266 131 P C -2.373 174.893 177.300 -0.057 0.000 1.193 131 P CA -0.735 62.329 63.100 -0.059 0.000 0.770 131 P CB -0.408 31.268 31.700 -0.040 0.000 0.836 132 P HA -0.042 nan 4.420 nan 0.000 0.274 132 P C 0.856 178.190 177.300 0.056 0.000 1.256 132 P CA -0.218 62.883 63.100 0.001 0.000 0.795 132 P CB 0.449 32.160 31.700 0.019 0.000 1.038 133 Y N 2.774 123.064 120.300 -0.017 0.000 2.062 133 Y HA -0.289 4.260 4.550 -0.000 0.000 0.273 133 Y C -0.776 175.119 175.900 -0.007 0.000 1.206 133 Y CA 3.224 61.319 58.100 -0.008 0.000 1.125 133 Y CB -2.645 35.816 38.460 0.003 0.000 0.951 133 Y HN 0.313 nan 8.280 nan 0.000 0.501 134 P HA -0.296 nan 4.420 nan 0.000 0.214 134 P C 0.683 177.857 177.300 -0.210 0.000 0.989 134 P CA 2.315 65.362 63.100 -0.088 0.000 1.008 134 P CB -0.736 30.984 31.700 0.033 0.000 0.747 135 S N -0.148 115.480 115.700 -0.121 0.000 2.617 135 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 135 S C 0.691 175.217 174.600 -0.123 0.000 1.292 135 S CA -0.422 57.713 58.200 -0.109 0.000 1.010 135 S CB 0.867 64.029 63.200 -0.062 0.000 0.944 135 S HN 0.352 nan 8.310 nan 0.000 0.536 136 K N 0.495 120.833 120.400 -0.103 0.000 2.564 136 K HA 0.290 4.610 4.320 -0.000 0.000 0.205 136 K C -0.301 176.265 176.600 -0.058 0.000 1.053 136 K CA -0.447 55.784 56.287 -0.093 0.000 1.072 136 K CB 0.059 32.493 32.500 -0.110 0.000 0.822 136 K HN 0.383 nan 8.250 nan 0.000 0.497 137 D N 2.592 122.964 120.400 -0.047 0.000 2.248 137 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 137 D C 1.977 178.260 176.300 -0.028 0.000 1.011 137 D CA 2.387 56.367 54.000 -0.032 0.000 0.868 137 D CB -0.550 40.234 40.800 -0.027 0.000 0.931 137 D HN 0.489 nan 8.370 nan 0.000 0.449 138 G N 0.752 109.533 108.800 -0.032 0.000 2.631 138 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 138 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 138 G C 1.290 176.178 174.900 -0.020 0.000 1.214 138 G CA 1.412 46.497 45.100 -0.025 0.000 0.785 138 G HN 0.230 nan 8.290 nan 0.000 0.596 139 D N 0.446 120.831 120.400 -0.025 0.000 2.219 139 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 139 D C 2.426 178.716 176.300 -0.018 0.000 0.970 139 D CA 0.794 54.783 54.000 -0.020 0.000 0.851 139 D CB -0.082 40.704 40.800 -0.023 0.000 0.943 139 D HN 0.532 nan 8.370 nan 0.000 0.488 140 E N 0.991 121.178 120.200 -0.021 0.000 2.046 140 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 140 E C 2.199 178.792 176.600 -0.011 0.000 0.982 140 E CA 0.820 57.210 56.400 -0.017 0.000 0.800 140 E CB -0.003 29.685 29.700 -0.020 0.000 0.756 140 E HN 0.140 nan 8.360 nan 0.000 0.449 141 A N 1.635 124.450 122.820 -0.009 0.000 1.908 141 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 141 A C 2.121 179.705 177.584 0.000 0.000 1.181 141 A CA 1.700 53.736 52.037 -0.002 0.000 0.627 141 A CB -0.504 18.497 19.000 0.002 0.000 0.818 141 A HN 0.081 nan 8.150 nan 0.000 0.445 142 R N -0.481 120.018 120.500 -0.002 0.000 2.096 142 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 142 R C 2.325 178.622 176.300 -0.005 0.000 1.127 142 R CA 1.701 57.800 56.100 -0.002 0.000 0.968 142 R CB -0.269 30.029 30.300 -0.003 0.000 0.861 142 R HN 0.721 nan 8.270 nan 0.000 0.440 143 Q N 0.084 119.880 119.800 -0.008 0.000 2.170 143 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 143 Q C 2.060 178.056 176.000 -0.007 0.000 0.976 143 Q CA 1.156 56.953 55.803 -0.009 0.000 0.858 143 Q CB -0.098 28.634 28.738 -0.010 0.000 0.907 143 Q HN 0.247 nan 8.270 nan 0.000 0.433 144 L N 0.548 121.768 121.223 -0.006 0.000 2.005 144 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 144 L C 1.870 178.739 176.870 -0.002 0.000 1.072 144 L CA 1.688 56.525 54.840 -0.004 0.000 0.744 144 L CB -0.476 41.581 42.059 -0.003 0.000 0.895 144 L HN 0.153 nan 8.230 nan 0.000 0.433 145 L N -1.255 119.969 121.223 0.003 0.000 2.141 145 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 145 L C 2.306 179.176 176.870 0.001 0.000 1.094 145 L CA 1.297 56.142 54.840 0.009 0.000 0.763 145 L CB -1.185 40.886 42.059 0.019 0.000 0.908 145 L HN 0.243 nan 8.230 nan 0.000 0.437 146 T N -0.957 113.593 114.554 -0.006 0.000 2.668 146 T HA -0.166 4.183 4.350 -0.000 0.000 0.262 146 T C 1.969 176.662 174.700 -0.011 0.000 1.045 146 T CA 1.975 64.067 62.100 -0.013 0.000 1.152 146 T CB -0.236 68.624 68.868 -0.015 0.000 0.864 146 T HN 0.308 nan 8.240 nan 0.000 0.419 147 T N 2.130 116.678 114.554 -0.009 0.000 2.685 147 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 147 T C 2.023 176.719 174.700 -0.007 0.000 1.034 147 T CA 1.363 63.458 62.100 -0.009 0.000 1.149 147 T CB -0.465 68.398 68.868 -0.009 0.000 0.860 147 T HN 0.419 nan 8.240 nan 0.000 0.449 148 A N 0.178 122.996 122.820 -0.004 0.000 2.235 148 A HA 0.489 4.809 4.320 -0.000 0.000 0.208 148 A C 1.809 179.397 177.584 0.006 0.000 1.172 148 A CA 0.814 52.850 52.037 -0.001 0.000 0.786 148 A CB -0.837 18.162 19.000 -0.000 0.000 0.804 148 A HN 0.819 nan 8.150 nan 0.000 0.479 149 G N -1.103 107.698 108.800 0.001 0.000 2.176 149 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 149 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 149 G C -0.019 174.885 174.900 0.007 0.000 1.024 149 G CA 0.432 45.531 45.100 -0.001 0.000 0.755 149 G HN 0.451 nan 8.290 nan 0.000 0.507 150 L N 1.094 122.328 121.223 0.018 0.000 2.379 150 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 150 L C -1.477 175.356 176.870 -0.062 0.000 1.084 150 L CA -2.232 52.636 54.840 0.046 0.000 0.802 150 L CB 1.367 43.495 42.059 0.114 0.000 1.175 150 L HN -0.008 nan 8.230 nan 0.000 0.448 151 P HA 0.459 nan 4.420 nan 0.000 0.288 151 P C -1.370 175.774 177.300 -0.260 0.000 1.267 151 P CA -0.401 62.532 63.100 -0.277 0.000 0.815 151 P CB 1.377 32.788 31.700 -0.482 0.000 0.989 152 L N 1.921 123.012 121.223 -0.220 0.000 2.371 152 L HA 0.487 4.827 4.340 -0.000 0.000 0.262 152 L C 0.080 176.828 176.870 -0.203 0.000 1.006 152 L CA -1.027 53.699 54.840 -0.190 0.000 0.818 152 L CB 0.993 43.015 42.059 -0.061 0.000 1.354 152 L HN 0.146 nan 8.230 nan 0.000 0.415 153 F N 1.435 121.356 119.950 -0.048 0.000 2.578 153 F HA 0.087 4.614 4.527 -0.000 0.000 0.376 153 F C 1.621 177.385 175.800 -0.060 0.000 1.085 153 F CA -0.077 57.887 58.000 -0.061 0.000 1.260 153 F CB 0.357 39.316 39.000 -0.068 0.000 1.095 153 F HN 0.464 nan 8.300 nan 0.000 0.573 154 K N 2.178 122.657 120.400 0.132 0.000 2.052 154 K HA -0.208 4.112 4.320 -0.000 0.000 0.215 154 K C 0.776 177.396 176.600 0.033 0.000 1.053 154 K CA 1.592 57.910 56.287 0.051 0.000 0.934 154 K CB -0.070 32.449 32.500 0.032 0.000 0.717 154 K HN 0.529 nan 8.250 nan 0.000 0.450 155 R N -0.517 119.997 120.500 0.023 0.000 2.758 155 R HA 0.413 4.753 4.340 -0.000 0.000 0.265 155 R C -0.102 176.180 176.300 -0.030 0.000 1.016 155 R CA -0.525 55.562 56.100 -0.022 0.000 1.040 155 R CB 1.907 32.166 30.300 -0.068 0.000 1.152 155 R HN 0.211 nan 8.270 nan 0.000 0.503 156 G N 0.614 109.380 108.800 -0.056 0.000 2.600 156 G HA2 0.466 4.426 3.960 -0.000 0.000 0.303 156 G HA3 0.466 4.426 3.960 -0.000 0.000 0.303 156 G C -0.855 173.959 174.900 -0.143 0.000 1.253 156 G CA -0.637 44.415 45.100 -0.079 0.000 0.974 156 G HN 0.262 nan 8.290 nan 0.000 0.483 157 I N 1.266 121.720 120.570 -0.193 0.000 2.371 157 I HA 0.280 4.449 4.170 -0.000 0.000 0.290 157 I C 0.128 176.185 176.117 -0.101 0.000 1.028 157 I CA -1.036 60.133 61.300 -0.218 0.000 1.345 157 I CB 1.050 38.816 38.000 -0.390 0.000 1.407 157 I HN 0.162 nan 8.210 nan 0.000 0.501 158 K N 5.392 125.761 120.400 -0.052 0.000 2.126 158 K HA 0.262 4.582 4.320 -0.000 0.000 0.257 158 K C 0.281 176.686 176.600 -0.324 0.000 1.007 158 K CA -0.699 55.425 56.287 -0.271 0.000 0.928 158 K CB 0.816 33.005 32.500 -0.517 0.000 1.013 158 K HN 0.468 nan 8.250 nan 0.000 0.473 159 R N 2.019 122.326 120.500 -0.323 0.000 2.296 159 R HA 0.096 4.436 4.340 -0.000 0.000 0.323 159 R C -0.988 175.106 176.300 -0.344 0.000 1.067 159 R CA 0.205 56.205 56.100 -0.166 0.000 0.946 159 R CB -0.082 30.168 30.300 -0.083 0.000 0.991 159 R HN 0.469 nan 8.270 nan 0.000 0.448 160 Y N 2.113 122.547 120.300 0.223 0.000 2.391 160 Y HA 0.138 4.688 4.550 -0.000 0.000 0.341 160 Y C 1.260 177.218 175.900 0.097 0.000 0.965 160 Y CA -0.581 57.571 58.100 0.087 0.000 1.067 160 Y CB 2.303 40.725 38.460 -0.062 0.000 1.199 160 Y HN 0.639 nan 8.280 nan 0.000 0.450 161 S N 2.319 118.149 115.700 0.216 0.000 2.387 161 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 161 S C 2.226 176.901 174.600 0.125 0.000 1.035 161 S CA 1.776 60.062 58.200 0.143 0.000 1.014 161 S CB -0.311 62.947 63.200 0.097 0.000 0.836 161 S HN 0.909 nan 8.310 nan 0.000 0.466 162 A N 0.723 123.590 122.820 0.078 0.000 1.940 162 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 162 A C 1.790 179.393 177.584 0.030 0.000 1.190 162 A CA 2.092 54.122 52.037 -0.013 0.000 0.647 162 A CB -1.239 17.671 19.000 -0.149 0.000 0.821 162 A HN 0.592 nan 8.150 nan 0.000 0.457 163 F N -0.488 119.591 119.950 0.215 0.000 2.192 163 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 163 F C 2.582 178.479 175.800 0.160 0.000 1.079 163 F CA 1.790 59.938 58.000 0.246 0.000 1.303 163 F CB -0.664 38.491 39.000 0.259 0.000 1.024 163 F HN 0.354 nan 8.300 nan 0.000 0.494 164 Q N 0.165 120.109 119.800 0.240 0.000 2.049 164 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 164 Q C 2.245 178.249 176.000 0.008 0.000 0.971 164 Q CA 1.279 57.136 55.803 0.090 0.000 0.833 164 Q CB 0.019 28.801 28.738 0.073 0.000 0.896 164 Q HN 0.227 nan 8.270 nan 0.000 0.434 165 K N 0.008 120.430 120.400 0.036 0.000 2.063 165 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 165 K C 2.077 178.682 176.600 0.007 0.000 1.048 165 K CA 1.202 57.494 56.287 0.008 0.000 0.928 165 K CB -0.339 32.173 32.500 0.020 0.000 0.713 165 K HN 0.214 nan 8.250 nan 0.000 0.442 166 A N 1.432 124.311 122.820 0.098 0.000 1.908 166 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 166 A C 2.433 179.996 177.584 -0.034 0.000 1.181 166 A CA 2.141 54.310 52.037 0.220 0.000 0.627 166 A CB -0.736 18.591 19.000 0.545 0.000 0.818 166 A HN 0.269 nan 8.150 nan 0.000 0.445 167 S N -0.280 115.171 115.700 -0.415 0.000 2.354 167 S HA -0.156 4.314 4.470 -0.000 0.000 0.219 167 S C 1.942 176.181 174.600 -0.602 0.000 1.035 167 S CA 1.728 59.287 58.200 -1.069 0.000 1.037 167 S CB -0.642 62.101 63.200 -0.762 0.000 0.956 167 S HN 0.529 nan 8.310 nan 0.000 0.428 168 L N 1.589 122.631 121.223 -0.302 0.000 2.042 168 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 168 L C 1.842 178.628 176.870 -0.140 0.000 1.076 168 L CA 1.349 56.074 54.840 -0.192 0.000 0.749 168 L CB -0.961 41.031 42.059 -0.111 0.000 0.893 168 L HN 0.232 nan 8.230 nan 0.000 0.432 169 N N 0.728 119.370 118.700 -0.097 0.000 2.494 169 N HA 0.015 4.755 4.740 -0.000 0.000 0.182 169 N C 1.386 176.897 175.510 0.001 0.000 1.076 169 N CA 1.067 54.094 53.050 -0.038 0.000 0.908 169 N CB -0.003 38.481 38.487 -0.005 0.000 0.967 169 N HN 0.512 nan 8.380 nan 0.000 0.449 170 G N 0.513 109.308 108.800 -0.009 0.000 2.212 170 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.255 170 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.255 170 G C -0.121 174.997 174.900 0.363 0.000 1.062 170 G CA 0.511 45.745 45.100 0.223 0.000 0.815 170 G HN 0.487 nan 8.290 nan 0.000 0.497 171 V N -3.513 116.649 119.914 0.413 0.000 3.159 171 V HA 0.912 5.032 4.120 -0.000 0.000 0.308 171 V C 0.630 176.867 176.094 0.237 0.000 1.190 171 V CA -0.700 61.710 62.300 0.183 0.000 1.037 171 V CB 1.701 33.576 31.823 0.087 0.000 1.060 171 V HN 1.687 nan 8.190 nan 0.000 0.437 172 V N 0.961 120.891 119.914 0.026 0.000 2.904 172 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 172 V C 1.449 177.664 176.094 0.202 0.000 1.067 172 V CA 0.695 62.986 62.300 -0.015 0.000 1.044 172 V CB 1.500 33.150 31.823 -0.287 0.000 1.050 172 V HN 1.368 nan 8.190 nan 0.000 0.475 173 V N 3.489 123.774 119.914 0.617 0.000 2.636 173 V HA -0.192 3.927 4.120 -0.000 0.000 0.258 173 V C 2.366 178.537 176.094 0.129 0.000 1.092 173 V CA 2.898 65.449 62.300 0.419 0.000 1.110 173 V CB -0.564 31.495 31.823 0.393 0.000 0.685 173 V HN 1.162 nan 8.190 nan 0.000 0.481 174 S N -0.745 114.962 115.700 0.013 0.000 2.446 174 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 174 S C 1.645 176.202 174.600 -0.072 0.000 1.016 174 S CA 0.547 58.697 58.200 -0.083 0.000 0.943 174 S CB -0.213 62.810 63.200 -0.295 0.000 0.786 174 S HN 0.596 nan 8.310 nan 0.000 0.508 175 E N 1.361 121.522 120.200 -0.065 0.000 2.418 175 E HA 0.183 4.533 4.350 -0.000 0.000 0.197 175 E C 0.645 177.235 176.600 -0.017 0.000 1.026 175 E CA -0.076 56.294 56.400 -0.050 0.000 0.862 175 E CB -0.547 29.123 29.700 -0.050 0.000 0.799 175 E HN 0.319 nan 8.360 nan 0.000 0.518 176 V N 0.980 120.896 119.914 0.003 0.000 2.963 176 V HA 0.002 4.122 4.120 -0.000 0.000 0.306 176 V C 0.412 176.500 176.094 -0.009 0.000 1.077 176 V CA 0.116 62.422 62.300 0.010 0.000 1.124 176 V CB 1.475 33.313 31.823 0.025 0.000 0.987 176 V HN 0.043 nan 8.190 nan 0.000 0.487 177 S N 5.495 121.190 115.700 -0.007 0.000 2.642 177 S HA 0.310 4.780 4.470 -0.000 0.000 0.309 177 S C -0.535 174.056 174.600 -0.015 0.000 1.125 177 S CA -0.359 57.834 58.200 -0.012 0.000 1.055 177 S CB -0.832 62.362 63.200 -0.010 0.000 1.157 177 S HN 0.931 nan 8.310 nan 0.000 0.513 178 D N 1.928 122.313 120.400 -0.024 0.000 2.734 178 D HA 0.052 4.691 4.640 -0.000 0.000 0.224 178 D C 0.775 177.046 176.300 -0.047 0.000 1.222 178 D CA -0.213 53.768 54.000 -0.032 0.000 0.761 178 D CB 1.207 41.984 40.800 -0.038 0.000 1.569 178 D HN 0.448 nan 8.370 nan 0.000 0.477 179 S N 2.398 118.071 115.700 -0.044 0.000 2.423 179 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 179 S C 1.161 175.711 174.600 -0.083 0.000 1.014 179 S CA 0.873 59.044 58.200 -0.048 0.000 0.965 179 S CB -0.136 63.046 63.200 -0.029 0.000 0.785 179 S HN 0.553 nan 8.310 nan 0.000 0.495 180 K N 0.348 120.668 120.400 -0.135 0.000 2.758 180 K HA 0.622 4.942 4.320 -0.000 0.000 0.208 180 K C 1.378 177.791 176.600 -0.312 0.000 1.091 180 K CA 0.316 56.456 56.287 -0.246 0.000 1.059 180 K CB 0.219 32.500 32.500 -0.365 0.000 0.801 180 K HN 0.197 nan 8.250 nan 0.000 0.470 181 A N 2.087 124.797 122.820 -0.182 0.000 1.863 181 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 181 A C 2.218 179.756 177.584 -0.077 0.000 1.233 181 A CA 2.601 54.561 52.037 -0.128 0.000 0.655 181 A CB -1.623 17.339 19.000 -0.063 0.000 0.839 181 A HN 0.558 nan 8.150 nan 0.000 0.454 182 G N -0.365 108.415 108.800 -0.033 0.000 2.672 182 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 182 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 182 G C 1.422 176.321 174.900 -0.003 0.000 1.238 182 G CA 1.292 46.414 45.100 0.038 0.000 0.791 182 G HN 0.400 nan 8.290 nan 0.000 0.606 183 I N 2.064 122.556 120.570 -0.129 0.000 2.399 183 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 183 I C 2.961 178.944 176.117 -0.223 0.000 1.146 183 I CA 1.134 62.327 61.300 -0.177 0.000 1.412 183 I CB -0.883 36.980 38.000 -0.230 0.000 1.076 183 I HN 0.257 nan 8.210 nan 0.000 0.432 184 A N -0.909 121.702 122.820 -0.349 0.000 2.021 184 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 184 A C 2.304 179.958 177.584 0.116 0.000 1.163 184 A CA 0.687 52.567 52.037 -0.261 0.000 0.676 184 A CB -0.964 17.645 19.000 -0.651 0.000 0.818 184 A HN 0.682 nan 8.150 nan 0.000 0.453 185 W N 1.424 122.711 121.300 -0.022 0.000 2.518 185 W HA -0.118 4.542 4.660 -0.000 0.000 0.273 185 W C 2.081 178.678 176.519 0.129 0.000 1.247 185 W CA 1.523 58.954 57.345 0.142 0.000 1.288 185 W CB -0.035 29.500 29.460 0.126 0.000 1.107 185 W HN 0.485 nan 8.180 nan 0.000 0.586 186 S N 0.473 116.109 115.700 -0.106 0.000 2.406 186 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 186 S C 1.208 175.651 174.600 -0.262 0.000 1.020 186 S CA 1.693 59.760 58.200 -0.222 0.000 0.965 186 S CB -0.627 62.526 63.200 -0.078 0.000 0.798 186 S HN 0.070 nan 8.310 nan 0.000 0.488 187 D N 0.794 121.091 120.400 -0.172 0.000 2.133 187 D HA -0.117 4.523 4.640 -0.000 0.000 0.192 187 D C 1.506 177.523 176.300 -0.473 0.000 1.001 187 D CA 1.626 55.478 54.000 -0.247 0.000 0.844 187 D CB -0.489 40.237 40.800 -0.124 0.000 0.944 187 D HN 0.544 nan 8.370 nan 0.000 0.447 188 Y N 0.743 120.823 120.300 -0.367 0.000 2.286 188 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 188 Y C 2.250 177.657 175.900 -0.821 0.000 1.124 188 Y CA 0.695 58.476 58.100 -0.531 0.000 1.178 188 Y CB -0.072 38.168 38.460 -0.367 0.000 1.010 188 Y HN -0.123 nan 8.280 nan 0.000 0.536 189 K N -0.178 119.672 120.400 -0.915 0.000 2.044 189 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 189 K C 2.293 178.518 176.600 -0.626 0.000 1.049 189 K CA 1.398 57.209 56.287 -0.793 0.000 0.927 189 K CB -0.371 31.793 32.500 -0.559 0.000 0.713 189 K HN 0.299 nan 8.250 nan 0.000 0.443 190 A N 0.715 123.265 122.820 -0.450 0.000 1.873 190 A HA -0.149 4.170 4.320 -0.000 0.000 0.215 190 A C 2.243 179.585 177.584 -0.404 0.000 1.186 190 A CA 2.123 53.958 52.037 -0.337 0.000 0.616 190 A CB -1.013 17.847 19.000 -0.233 0.000 0.823 190 A HN 0.297 nan 8.150 nan 0.000 0.442 191 T N -0.059 114.202 114.554 -0.488 0.000 2.653 191 T HA -0.142 4.207 4.350 -0.000 0.000 0.268 191 T C 1.915 176.235 174.700 -0.634 0.000 1.035 191 T CA 1.773 63.496 62.100 -0.629 0.000 1.154 191 T CB -0.722 67.785 68.868 -0.602 0.000 0.862 191 T HN 0.613 nan 8.240 nan 0.000 0.441 192 G N 1.105 109.438 108.800 -0.777 0.000 2.404 192 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 192 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 192 G C 1.457 176.005 174.900 -0.586 0.000 1.174 192 G CA 0.975 45.489 45.100 -0.978 0.000 0.780 192 G HN 0.472 nan 8.290 nan 0.000 0.537 193 K N 0.438 120.496 120.400 -0.570 0.000 2.152 193 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 193 K C 2.257 178.825 176.600 -0.053 0.000 1.048 193 K CA 1.596 57.825 56.287 -0.097 0.000 0.933 193 K CB -0.153 32.294 32.500 -0.087 0.000 0.721 193 K HN 0.456 nan 8.250 nan 0.000 0.447 194 E N 0.317 120.450 120.200 -0.113 0.000 2.216 194 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 194 E C 1.954 178.608 176.600 0.090 0.000 0.988 194 E CA 0.383 56.788 56.400 0.008 0.000 0.834 194 E CB 0.099 29.832 29.700 0.055 0.000 0.772 194 E HN 0.342 nan 8.360 nan 0.000 0.479 195 I N 0.381 120.969 120.570 0.031 0.000 2.113 195 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 195 I C 2.379 178.525 176.117 0.049 0.000 1.070 195 I CA 0.800 62.156 61.300 0.093 0.000 1.332 195 I CB -0.350 37.677 38.000 0.045 0.000 1.044 195 I HN 0.027 nan 8.210 nan 0.000 0.402 196 V N 0.870 120.827 119.914 0.071 0.000 2.332 196 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 196 V C 2.391 178.499 176.094 0.022 0.000 1.055 196 V CA 1.928 64.270 62.300 0.069 0.000 1.038 196 V CB -0.680 31.228 31.823 0.142 0.000 0.651 196 V HN 0.435 nan 8.190 nan 0.000 0.450 197 E N -0.684 119.534 120.200 0.030 0.000 2.077 197 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 197 E C 2.399 178.988 176.600 -0.019 0.000 0.989 197 E CA 1.038 57.446 56.400 0.013 0.000 0.800 197 E CB -0.137 29.578 29.700 0.024 0.000 0.746 197 E HN 0.485 nan 8.360 nan 0.000 0.452 198 E N 0.833 121.018 120.200 -0.025 0.000 2.051 198 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 198 E C 2.030 178.458 176.600 -0.286 0.000 0.991 198 E CA 0.801 57.159 56.400 -0.070 0.000 0.799 198 E CB -0.021 29.668 29.700 -0.019 0.000 0.748 198 E HN 0.219 nan 8.360 nan 0.000 0.449 199 I N 0.768 121.100 120.570 -0.397 0.000 2.454 199 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 199 I C 1.919 177.822 176.117 -0.358 0.000 1.156 199 I CA 0.861 61.709 61.300 -0.753 0.000 1.433 199 I CB -0.789 37.013 38.000 -0.329 0.000 1.082 199 I HN 0.082 nan 8.210 nan 0.000 0.432 200 L N 1.339 122.491 121.223 -0.119 0.000 2.851 200 L HA 0.103 4.443 4.340 -0.000 0.000 0.237 200 L C 0.662 177.572 176.870 0.067 0.000 1.257 200 L CA -0.149 54.705 54.840 0.022 0.000 1.061 200 L CB -0.632 41.439 42.059 0.020 0.000 1.372 200 L HN 0.274 nan 8.230 nan 0.000 0.493 201 T N -4.154 110.456 114.554 0.094 0.000 2.948 201 T HA 0.243 4.592 4.350 -0.000 0.000 0.285 201 T C 0.872 175.691 174.700 0.199 0.000 1.019 201 T CA -0.728 61.445 62.100 0.122 0.000 1.013 201 T CB 2.346 71.269 68.868 0.092 0.000 1.117 201 T HN -0.024 nan 8.240 nan 0.000 0.533 202 L N -0.045 121.268 121.223 0.149 0.000 2.395 202 L HA 0.074 4.414 4.340 -0.000 0.000 0.218 202 L C 1.860 178.843 176.870 0.188 0.000 1.130 202 L CA 1.236 56.174 54.840 0.164 0.000 0.826 202 L CB -0.417 41.701 42.059 0.098 0.000 0.941 202 L HN 0.713 nan 8.230 nan 0.000 0.451 203 E N -0.909 119.388 120.200 0.162 0.000 2.152 203 E HA -0.244 4.105 4.350 -0.000 0.000 0.192 203 E C 1.817 178.502 176.600 0.142 0.000 0.983 203 E CA 1.035 57.520 56.400 0.142 0.000 0.818 203 E CB -0.263 29.487 29.700 0.083 0.000 0.758 203 E HN 0.533 nan 8.360 nan 0.000 0.467 204 H N 0.213 119.311 119.070 0.047 0.000 2.352 204 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 204 H C 1.217 176.466 175.328 -0.132 0.000 1.097 204 H CA 1.846 57.845 56.048 -0.081 0.000 1.311 204 H CB 0.077 29.723 29.762 -0.193 0.000 1.377 204 H HN 0.282 nan 8.280 nan 0.000 0.504 205 H N -1.194 117.881 119.070 0.009 0.000 2.539 205 H HA 0.041 4.597 4.556 -0.000 0.000 0.269 205 H C 0.441 175.773 175.328 0.005 0.000 0.980 205 H CA 0.082 56.103 56.048 -0.046 0.000 1.152 205 H CB 0.122 29.909 29.762 0.042 0.000 1.407 205 H HN 0.373 nan 8.280 nan 0.000 0.564 206 H N 0.000 119.090 119.070 0.033 0.000 2.539 206 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 206 H CA 0.000 56.058 56.048 0.016 0.000 1.023 206 H CB 0.000 29.775 29.762 0.022 0.000 1.292 206 H HN 0.000 nan 8.280 nan 0.000 0.496