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 1yw6_1_B DATA FIRST_RESID 2 DATA SEQUENCE DNFLALTLTG KKPVITEREI NGVRWRWLGD GVLELTPLTP PQGALVISAG DATA SEQUENCE IHGNETAPVE XLDALLGAIS HGEIPLRWRL LVILGNPPAL KQGKRYCHSD DATA SEQUENCE XNRXFGGRWQ LFAESGETCR ARELEQCLED FYDQGKESVR WHLDLHTAIR DATA SEQUENCE GSLHPQFGVL PQXXXPWDEK FLTWLGAAGL EALVFHXXPG GTFTHFSARH DATA SEQUENCE FGALACTLEL XXXXXXXXXX LRQFAVTASA IAALLSGXXX XIVRTPPLRY DATA SEQUENCE RVVSQITRHS PSFEXHXASD TLNFXPFEKG TLLAQDGEER FTVTHDVEYV DATA SEQUENCE LFPNPLVALG LRAGLXLEKI S 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.369 176.300 0.115 0.000 2.045 2 D CA 0.000 54.069 54.000 0.115 0.000 0.868 2 D CB 0.000 40.846 40.800 0.076 0.000 0.688 3 N N 1.194 119.959 118.700 0.109 0.000 2.331 3 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 3 N C 1.731 177.316 175.510 0.124 0.000 1.019 3 N CA 0.517 53.616 53.050 0.081 0.000 0.881 3 N CB -0.442 38.073 38.487 0.047 0.000 0.972 3 N HN 0.247 nan 8.380 nan 0.000 0.435 4 F N 2.104 122.098 119.950 0.073 0.000 2.091 4 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 4 F C 2.241 178.098 175.800 0.095 0.000 1.103 4 F CA 1.106 59.178 58.000 0.120 0.000 1.228 4 F CB -0.529 38.578 39.000 0.177 0.000 0.984 4 F HN 0.059 nan 8.300 nan 0.000 0.477 5 L N -0.130 121.060 121.223 -0.055 0.000 2.131 5 L HA -0.080 4.259 4.340 -0.000 0.000 0.210 5 L C 2.312 179.087 176.870 -0.159 0.000 1.092 5 L CA 1.504 56.231 54.840 -0.188 0.000 0.759 5 L CB -0.612 41.443 42.059 -0.007 0.000 0.903 5 L HN 0.249 nan 8.230 nan 0.000 0.435 6 A N -0.823 121.950 122.820 -0.078 0.000 2.021 6 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 6 A C 2.030 179.568 177.584 -0.076 0.000 1.163 6 A CA 0.910 52.910 52.037 -0.062 0.000 0.676 6 A CB -0.471 18.513 19.000 -0.026 0.000 0.818 6 A HN 0.405 nan 8.150 nan 0.000 0.453 7 L N 0.443 121.615 121.223 -0.085 0.000 2.109 7 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 7 L C 2.764 179.585 176.870 -0.082 0.000 1.086 7 L CA 2.633 57.430 54.840 -0.071 0.000 0.760 7 L CB -0.619 41.417 42.059 -0.039 0.000 0.910 7 L HN 0.577 nan 8.230 nan 0.000 0.437 8 T N -3.743 110.704 114.554 -0.178 0.000 2.851 8 T HA -0.124 4.226 4.350 -0.000 0.000 0.262 8 T C 2.000 176.631 174.700 -0.114 0.000 1.043 8 T CA 0.955 62.962 62.100 -0.156 0.000 1.140 8 T CB -0.752 67.916 68.868 -0.332 0.000 0.872 8 T HN 0.269 nan 8.240 nan 0.000 0.446 9 L N 2.028 123.173 121.223 -0.129 0.000 2.349 9 L HA -0.051 4.289 4.340 -0.000 0.000 0.220 9 L C 2.802 179.635 176.870 -0.062 0.000 1.130 9 L CA 1.625 56.412 54.840 -0.089 0.000 0.791 9 L CB -0.520 41.490 42.059 -0.082 0.000 0.918 9 L HN 0.643 nan 8.230 nan 0.000 0.444 10 T N -5.700 108.820 114.554 -0.057 0.000 3.034 10 T HA 0.239 4.589 4.350 -0.000 0.000 0.248 10 T C 1.489 176.171 174.700 -0.030 0.000 1.040 10 T CA 0.528 62.604 62.100 -0.041 0.000 1.107 10 T CB 0.725 69.570 68.868 -0.040 0.000 0.932 10 T HN 0.335 nan 8.240 nan 0.000 0.474 11 G N 1.198 109.985 108.800 -0.023 0.000 2.176 11 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 11 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 11 G C 0.138 175.050 174.900 0.020 0.000 0.986 11 G CA -0.094 45.009 45.100 0.005 0.000 0.643 11 G HN 0.554 nan 8.290 nan 0.000 0.522 12 K N 0.515 120.909 120.400 -0.011 0.000 2.258 12 K HA 0.465 4.785 4.320 -0.000 0.000 0.264 12 K C 0.379 176.932 176.600 -0.078 0.000 1.007 12 K CA -0.044 56.220 56.287 -0.039 0.000 0.941 12 K CB 0.682 33.147 32.500 -0.059 0.000 0.966 12 K HN 0.134 nan 8.250 nan 0.000 0.480 13 K N 2.651 122.957 120.400 -0.155 0.000 2.098 13 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 13 K C -2.213 174.114 176.600 -0.455 0.000 0.973 13 K CA -1.726 54.317 56.287 -0.406 0.000 0.898 13 K CB 0.746 33.053 32.500 -0.322 0.000 1.057 13 K HN 0.371 nan 8.250 nan 0.000 0.447 14 P HA 0.038 nan 4.420 nan 0.000 0.276 14 P C 0.301 177.412 177.300 -0.316 0.000 1.244 14 P CA -0.343 62.477 63.100 -0.466 0.000 0.801 14 P CB 0.893 32.248 31.700 -0.576 0.000 1.006 15 V N 1.050 120.850 119.914 -0.190 0.000 2.453 15 V HA -0.052 4.068 4.120 -0.000 0.000 0.247 15 V C 1.331 177.364 176.094 -0.103 0.000 1.048 15 V CA 1.441 63.665 62.300 -0.126 0.000 1.049 15 V CB -0.645 31.127 31.823 -0.086 0.000 0.672 15 V HN 0.427 nan 8.190 nan 0.000 0.457 16 I N 0.630 121.141 120.570 -0.099 0.000 2.447 16 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 16 I C 1.136 177.235 176.117 -0.030 0.000 1.023 16 I CA -0.091 61.180 61.300 -0.047 0.000 1.083 16 I CB 2.066 40.051 38.000 -0.025 0.000 1.245 16 I HN 0.114 nan 8.210 nan 0.000 0.434 17 T N 0.302 114.873 114.554 0.029 0.000 3.081 17 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 17 T C 0.547 175.365 174.700 0.197 0.000 1.113 17 T CA 0.369 62.563 62.100 0.157 0.000 1.082 17 T CB 0.100 69.128 68.868 0.268 0.000 0.939 17 T HN 0.603 nan 8.240 nan 0.000 0.506 18 E N 1.876 122.153 120.200 0.128 0.000 2.460 18 E HA 0.259 4.609 4.350 -0.000 0.000 0.249 18 E C -0.745 175.914 176.600 0.098 0.000 0.962 18 E CA -0.876 55.601 56.400 0.129 0.000 0.787 18 E CB 0.714 30.476 29.700 0.104 0.000 1.341 18 E HN 0.342 nan 8.360 nan 0.000 0.407 19 R N 3.540 124.110 120.500 0.118 0.000 2.445 19 R HA 0.337 4.677 4.340 -0.000 0.000 0.308 19 R C -0.556 175.794 176.300 0.083 0.000 0.961 19 R CA -0.853 55.281 56.100 0.057 0.000 0.862 19 R CB 1.332 31.625 30.300 -0.011 0.000 1.144 19 R HN 0.314 nan 8.270 nan 0.000 0.447 20 E N 4.955 125.183 120.200 0.047 0.000 2.174 20 E HA 0.207 4.557 4.350 -0.000 0.000 0.282 20 E C -0.032 176.571 176.600 0.006 0.000 0.992 20 E CA -0.637 55.803 56.400 0.068 0.000 0.803 20 E CB 1.255 30.987 29.700 0.054 0.000 1.090 20 E HN 0.446 nan 8.360 nan 0.000 0.396 21 I N 2.357 122.938 120.570 0.018 0.000 5.146 21 I HA 0.115 4.285 4.170 -0.000 0.000 0.233 21 I C 0.154 176.283 176.117 0.019 0.000 0.965 21 I CA -0.160 61.106 61.300 -0.058 0.000 1.750 21 I CB -0.917 36.956 38.000 -0.213 0.000 1.492 21 I HN 0.466 nan 8.210 nan 0.000 0.465 22 N N 0.385 119.130 118.700 0.075 0.000 2.716 22 N HA 0.422 5.162 4.740 -0.000 0.000 0.253 22 N C 0.144 175.715 175.510 0.101 0.000 1.170 22 N CA 0.241 53.336 53.050 0.075 0.000 0.807 22 N CB 1.448 39.975 38.487 0.067 0.000 1.183 22 N HN 0.634 nan 8.380 nan 0.000 0.524 23 G N 0.816 109.668 108.800 0.086 0.000 2.168 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 23 G C -0.088 174.871 174.900 0.100 0.000 0.997 23 G CA 0.732 45.879 45.100 0.078 0.000 0.708 23 G HN 0.723 nan 8.290 nan 0.000 0.520 24 V N -3.779 116.228 119.914 0.155 0.000 2.655 24 V HA 0.768 4.888 4.120 -0.000 0.000 0.301 24 V C -0.057 176.213 176.094 0.294 0.000 1.082 24 V CA -1.534 60.879 62.300 0.187 0.000 0.899 24 V CB 1.844 33.812 31.823 0.241 0.000 1.014 24 V HN 0.426 nan 8.190 nan 0.000 0.429 25 R N 3.931 124.535 120.500 0.174 0.000 2.210 25 R HA 0.300 4.640 4.340 -0.000 0.000 0.338 25 R C -1.768 174.652 176.300 0.199 0.000 1.062 25 R CA -0.393 55.823 56.100 0.194 0.000 0.902 25 R CB 0.743 31.100 30.300 0.095 0.000 1.050 25 R HN 0.836 nan 8.270 nan 0.000 0.461 26 W N 5.824 127.125 121.300 0.002 0.000 2.360 26 W HA 0.377 5.037 4.660 -0.000 0.000 0.344 26 W C 0.632 177.166 176.519 0.026 0.000 1.025 26 W CA -0.424 56.918 57.345 -0.005 0.000 1.480 26 W CB 0.312 29.764 29.460 -0.014 0.000 1.350 26 W HN 0.243 nan 8.180 nan 0.000 0.382 27 R N 1.228 121.813 120.500 0.142 0.000 2.486 27 R HA 0.281 4.621 4.340 -0.000 0.000 0.286 27 R C -0.986 175.420 176.300 0.177 0.000 0.999 27 R CA -0.987 55.202 56.100 0.149 0.000 0.993 27 R CB 1.261 31.609 30.300 0.080 0.000 1.084 27 R HN 0.470 nan 8.270 nan 0.000 0.487 28 W N 5.419 126.744 121.300 0.042 0.000 2.298 28 W HA 0.207 4.867 4.660 -0.000 0.000 0.327 28 W C -0.334 176.207 176.519 0.037 0.000 0.988 28 W CA -0.527 56.849 57.345 0.052 0.000 1.448 28 W CB 0.460 29.976 29.460 0.095 0.000 1.243 28 W HN 0.561 nan 8.180 nan 0.000 0.388 29 L N 4.933 125.960 121.223 -0.326 0.000 2.291 29 L HA 0.299 4.639 4.340 -0.000 0.000 0.214 29 L C 1.431 177.905 176.870 -0.660 0.000 1.120 29 L CA 1.600 56.224 54.840 -0.360 0.000 0.799 29 L CB -1.075 40.825 42.059 -0.267 0.000 0.925 29 L HN 0.622 nan 8.230 nan 0.000 0.446 30 G N -2.597 105.374 108.800 -1.381 0.000 2.333 30 G HA2 0.017 3.977 3.960 -0.000 0.000 0.288 30 G HA3 0.017 3.977 3.960 -0.000 0.000 0.288 30 G C -1.677 172.456 174.900 -1.278 0.000 1.286 30 G CA -0.905 43.307 45.100 -1.480 0.000 0.865 30 G HN -0.170 nan 8.290 nan 0.000 0.506 31 D N 0.761 120.895 120.400 -0.443 0.000 2.450 31 D HA 0.394 5.033 4.640 -0.000 0.000 0.247 31 D C 1.410 177.661 176.300 -0.083 0.000 1.162 31 D CA 1.701 55.686 54.000 -0.024 0.000 0.879 31 D CB 0.944 41.771 40.800 0.045 0.000 1.163 31 D HN 1.716 nan 8.370 nan 0.000 0.472 32 G N 1.836 110.627 108.800 -0.014 0.000 2.187 32 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 32 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 32 G C 0.142 175.154 174.900 0.187 0.000 1.000 32 G CA 0.083 45.181 45.100 -0.005 0.000 0.718 32 G HN 0.478 nan 8.290 nan 0.000 0.519 33 V N 0.339 120.312 119.914 0.099 0.000 2.445 33 V HA 0.616 4.736 4.120 -0.000 0.000 0.283 33 V C -0.319 175.649 176.094 -0.210 0.000 1.014 33 V CA -0.730 61.512 62.300 -0.097 0.000 0.852 33 V CB 1.591 33.267 31.823 -0.245 0.000 1.021 33 V HN 0.422 nan 8.190 nan 0.000 0.435 34 L N 3.868 124.924 121.223 -0.277 0.000 2.325 34 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 34 L C -0.136 176.492 176.870 -0.404 0.000 1.004 34 L CA 0.129 54.728 54.840 -0.402 0.000 0.823 34 L CB 1.698 43.236 42.059 -0.869 0.000 1.236 34 L HN 0.718 nan 8.230 nan 0.000 0.415 35 E N 4.904 124.930 120.200 -0.290 0.000 2.216 35 E HA 0.328 4.678 4.350 -0.000 0.000 0.279 35 E C -1.624 174.802 176.600 -0.291 0.000 0.997 35 E CA -0.721 55.517 56.400 -0.271 0.000 0.817 35 E CB 1.146 30.778 29.700 -0.114 0.000 1.096 35 E HN 0.502 nan 8.360 nan 0.000 0.393 36 L N 4.321 125.353 121.223 -0.318 0.000 2.316 36 L HA 0.364 4.704 4.340 -0.000 0.000 0.280 36 L C -0.808 175.956 176.870 -0.176 0.000 1.006 36 L CA -0.241 54.354 54.840 -0.408 0.000 0.836 36 L CB 1.388 43.110 42.059 -0.561 0.000 1.221 36 L HN 0.588 nan 8.230 nan 0.000 0.418 37 T N 5.387 119.866 114.554 -0.125 0.000 2.847 37 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 37 T C -2.550 172.135 174.700 -0.026 0.000 0.998 37 T CA -1.207 60.864 62.100 -0.048 0.000 0.967 37 T CB 2.112 70.966 68.868 -0.024 0.000 0.954 37 T HN 0.332 nan 8.240 nan 0.000 0.441 38 P HA 0.169 nan 4.420 nan 0.000 0.275 38 P C 0.723 178.031 177.300 0.013 0.000 1.228 38 P CA -0.555 62.553 63.100 0.013 0.000 0.786 38 P CB 0.984 32.693 31.700 0.014 0.000 0.927 39 L N 0.872 122.114 121.223 0.032 0.000 2.191 39 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 39 L C 1.633 178.507 176.870 0.008 0.000 1.103 39 L CA 1.712 56.567 54.840 0.024 0.000 0.769 39 L CB -1.420 40.659 42.059 0.034 0.000 0.908 39 L HN 0.486 nan 8.230 nan 0.000 0.438 40 T N 1.692 116.250 114.554 0.007 0.000 2.910 40 T HA 0.226 4.576 4.350 -0.000 0.000 0.293 40 T C -2.315 172.371 174.700 -0.024 0.000 1.015 40 T CA -1.627 60.471 62.100 -0.004 0.000 1.094 40 T CB 1.351 70.222 68.868 0.005 0.000 0.968 40 T HN -0.026 nan 8.240 nan 0.000 0.521 41 P HA 0.205 nan 4.420 nan 0.000 0.264 41 P C -2.332 174.918 177.300 -0.084 0.000 1.236 41 P CA -0.947 62.117 63.100 -0.060 0.000 0.811 41 P CB -0.177 31.489 31.700 -0.056 0.000 0.840 42 P HA 0.257 nan 4.420 nan 0.000 0.289 42 P C -0.746 176.395 177.300 -0.264 0.000 1.299 42 P CA -0.267 62.731 63.100 -0.171 0.000 0.766 42 P CB 0.729 32.330 31.700 -0.165 0.000 1.226 43 Q N -1.299 118.235 119.800 -0.444 0.000 3.737 43 Q HA 0.502 4.842 4.340 -0.000 0.000 0.182 43 Q C -0.418 174.941 176.000 -1.068 0.000 0.855 43 Q CA 0.201 55.679 55.803 -0.541 0.000 0.781 43 Q CB 0.227 28.750 28.738 -0.357 0.000 1.464 43 Q HN 0.755 nan 8.270 nan 0.000 0.462 44 G N 0.891 108.973 108.800 -1.197 0.000 4.329 44 G HA2 0.437 4.397 3.960 -0.000 0.000 0.132 44 G HA3 0.437 4.397 3.960 -0.000 0.000 0.132 44 G C -0.321 174.008 174.900 -0.951 0.000 1.654 44 G CA 0.206 44.061 45.100 -2.074 0.000 0.966 44 G HN 1.450 nan 8.290 nan 0.000 0.310 45 A N -0.131 122.412 122.820 -0.462 0.000 2.026 45 A HA 0.179 4.499 4.320 -0.000 0.000 0.259 45 A C 0.184 177.950 177.584 0.303 0.000 1.374 45 A CA 1.299 53.301 52.037 -0.059 0.000 0.717 45 A CB -2.132 16.703 19.000 -0.275 0.000 1.187 45 A HN 2.143 nan 8.150 nan 0.000 0.296 46 L N -0.187 121.353 121.223 0.528 0.000 2.298 46 L HA 1.034 5.373 4.340 -0.000 0.000 0.268 46 L C -0.133 176.919 176.870 0.304 0.000 1.010 46 L CA -1.315 53.835 54.840 0.517 0.000 0.812 46 L CB 2.211 44.545 42.059 0.459 0.000 1.331 46 L HN 0.438 nan 8.230 nan 0.000 0.450 47 V N 1.879 121.889 119.914 0.161 0.000 2.577 47 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 47 V C -0.261 175.851 176.094 0.029 0.000 1.042 47 V CA -0.174 62.035 62.300 -0.151 0.000 0.872 47 V CB 1.638 33.158 31.823 -0.505 0.000 0.998 47 V HN 0.589 nan 8.190 nan 0.000 0.423 48 I N 4.445 124.998 120.570 -0.027 0.000 2.371 48 I HA 0.334 4.504 4.170 -0.000 0.000 0.282 48 I C 0.356 176.510 176.117 0.061 0.000 1.031 48 I CA -0.176 61.160 61.300 0.060 0.000 1.180 48 I CB 1.530 39.540 38.000 0.016 0.000 1.336 48 I HN 0.667 nan 8.210 nan 0.000 0.467 49 S N 4.841 120.641 115.700 0.168 0.000 2.475 49 S HA 0.825 5.295 4.470 -0.000 0.000 0.281 49 S C -0.213 174.433 174.600 0.077 0.000 1.198 49 S CA -0.630 57.682 58.200 0.186 0.000 1.063 49 S CB 1.838 65.319 63.200 0.468 0.000 0.972 49 S HN 0.668 nan 8.310 nan 0.000 0.486 50 A N 2.009 124.845 122.820 0.027 0.000 2.408 50 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 50 A C 0.624 178.175 177.584 -0.056 0.000 1.040 50 A CA -0.330 51.680 52.037 -0.045 0.000 0.707 50 A CB 0.662 19.647 19.000 -0.024 0.000 1.235 50 A HN 2.195 nan 8.150 nan 0.000 0.418 51 G N 1.425 110.156 108.800 -0.114 0.000 2.183 51 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.168 51 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.168 51 G C 0.722 175.579 174.900 -0.073 0.000 1.008 51 G CA 0.137 45.191 45.100 -0.077 0.000 0.677 51 G HN 0.649 nan 8.290 nan 0.000 0.498 52 I N 0.933 121.420 120.570 -0.138 0.000 2.335 52 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 52 I C 1.026 177.130 176.117 -0.022 0.000 1.129 52 I CA 1.448 62.670 61.300 -0.130 0.000 1.402 52 I CB -0.865 37.015 38.000 -0.199 0.000 1.069 52 I HN 0.410 nan 8.210 nan 0.000 0.424 53 H N -0.512 118.558 119.070 -0.001 0.000 2.727 53 H HA 0.436 4.992 4.556 -0.000 0.000 0.330 53 H C 0.772 176.106 175.328 0.010 0.000 0.986 53 H CA -0.536 55.553 56.048 0.067 0.000 1.251 53 H CB 1.379 31.252 29.762 0.186 0.000 1.493 53 H HN 0.138 nan 8.280 nan 0.000 0.515 54 G N 1.285 110.155 108.800 0.117 0.000 2.583 54 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.275 54 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.275 54 G C 0.477 175.391 174.900 0.024 0.000 1.342 54 G CA 0.299 45.417 45.100 0.031 0.000 1.030 54 G HN 0.921 nan 8.290 nan 0.000 0.520 55 N N -1.754 116.942 118.700 -0.006 0.000 2.885 55 N HA -0.183 4.557 4.740 -0.000 0.000 0.215 55 N C 0.614 176.134 175.510 0.017 0.000 0.893 55 N CA 2.011 55.057 53.050 -0.006 0.000 1.147 55 N CB -0.856 37.620 38.487 -0.019 0.000 0.967 55 N HN 0.661 nan 8.380 nan 0.000 0.601 56 E N 0.092 120.312 120.200 0.034 0.000 2.201 56 E HA 0.163 4.513 4.350 -0.000 0.000 0.272 56 E C 1.050 177.637 176.600 -0.020 0.000 1.228 56 E CA 0.481 56.901 56.400 0.034 0.000 1.305 56 E CB 0.123 29.868 29.700 0.075 0.000 1.381 56 E HN 0.502 nan 8.360 nan 0.000 0.475 57 T N -2.078 112.455 114.554 -0.035 0.000 2.985 57 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 57 T C 2.050 176.680 174.700 -0.117 0.000 1.076 57 T CA 0.646 62.709 62.100 -0.062 0.000 1.135 57 T CB 0.078 68.917 68.868 -0.048 0.000 0.890 57 T HN 0.258 nan 8.240 nan 0.000 0.480 58 A N 3.709 126.434 122.820 -0.158 0.000 1.869 58 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 58 A C 0.882 178.189 177.584 -0.461 0.000 1.203 58 A CA 1.896 53.722 52.037 -0.351 0.000 0.638 58 A CB -1.730 17.006 19.000 -0.440 0.000 0.831 58 A HN 0.601 nan 8.150 nan 0.000 0.450 59 P HA -0.069 nan 4.420 nan 0.000 0.219 59 P C 1.662 178.883 177.300 -0.132 0.000 1.150 59 P CA 1.459 64.417 63.100 -0.237 0.000 0.814 59 P CB -0.251 31.388 31.700 -0.101 0.000 0.787 60 V N 0.111 119.962 119.914 -0.104 0.000 2.626 60 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 60 V C 1.317 177.384 176.094 -0.045 0.000 1.067 60 V CA 1.315 63.583 62.300 -0.054 0.000 1.081 60 V CB -0.791 31.004 31.823 -0.047 0.000 0.686 60 V HN 0.102 nan 8.190 nan 0.000 0.468 64 D N 0.407 120.839 120.400 0.053 0.000 2.091 64 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 64 D C 2.044 178.385 176.300 0.070 0.000 0.980 64 D CA 1.766 55.816 54.000 0.083 0.000 0.831 64 D CB 0.258 41.096 40.800 0.064 0.000 0.987 64 D HN 0.386 nan 8.370 nan 0.000 0.460 65 A N 0.245 123.094 122.820 0.049 0.000 1.902 65 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 65 A C 2.390 180.004 177.584 0.049 0.000 1.181 65 A CA 1.062 53.130 52.037 0.051 0.000 0.623 65 A CB -1.071 17.956 19.000 0.045 0.000 0.818 65 A HN 0.413 nan 8.150 nan 0.000 0.443 66 L N -0.561 120.689 121.223 0.046 0.000 2.079 66 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 66 L C 2.505 179.398 176.870 0.037 0.000 1.081 66 L CA 1.221 56.087 54.840 0.043 0.000 0.752 66 L CB -0.205 41.877 42.059 0.040 0.000 0.896 66 L HN 0.435 nan 8.230 nan 0.000 0.433 67 L N -1.307 119.943 121.223 0.045 0.000 2.027 67 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 67 L C 2.589 179.514 176.870 0.091 0.000 1.074 67 L CA 1.275 56.158 54.840 0.073 0.000 0.745 67 L CB -1.199 40.925 42.059 0.109 0.000 0.898 67 L HN 0.364 nan 8.230 nan 0.000 0.433 68 G N -0.293 108.520 108.800 0.021 0.000 2.503 68 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 68 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 68 G C 1.724 176.478 174.900 -0.243 0.000 1.131 68 G CA 1.015 46.023 45.100 -0.154 0.000 0.756 68 G HN 0.500 nan 8.290 nan 0.000 0.572 69 A N 0.978 123.780 122.820 -0.031 0.000 1.851 69 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 69 A C 2.403 180.011 177.584 0.040 0.000 1.195 69 A CA 1.519 53.576 52.037 0.033 0.000 0.622 69 A CB -0.411 18.624 19.000 0.058 0.000 0.831 69 A HN 0.389 nan 8.150 nan 0.000 0.444 70 I N -0.455 120.158 120.570 0.073 0.000 2.394 70 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 70 I C 2.744 179.000 176.117 0.232 0.000 1.136 70 I CA 1.151 62.538 61.300 0.144 0.000 1.425 70 I CB -0.372 37.705 38.000 0.128 0.000 1.079 70 I HN 0.448 nan 8.210 nan 0.000 0.425 71 S N 0.735 116.526 115.700 0.151 0.000 2.365 71 S HA -0.245 4.225 4.470 -0.000 0.000 0.221 71 S C 2.118 176.651 174.600 -0.111 0.000 1.037 71 S CA 1.741 59.903 58.200 -0.063 0.000 1.060 71 S CB -0.297 62.679 63.200 -0.373 0.000 0.974 71 S HN 0.424 nan 8.310 nan 0.000 0.427 72 H N -0.130 118.966 119.070 0.043 0.000 2.265 72 H HA 0.248 4.804 4.556 -0.000 0.000 0.305 72 H C 1.964 177.317 175.328 0.042 0.000 1.054 72 H CA 1.377 57.437 56.048 0.019 0.000 1.296 72 H CB -0.903 28.871 29.762 0.020 0.000 1.395 72 H HN 0.614 nan 8.280 nan 0.000 0.502 73 G N -0.398 108.515 108.800 0.188 0.000 4.470 73 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 73 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 73 G C 0.530 175.496 174.900 0.111 0.000 0.780 73 G CA -0.097 45.079 45.100 0.127 0.000 0.977 73 G HN 0.279 nan 8.290 nan 0.000 0.749 74 E N 0.086 120.364 120.200 0.129 0.000 2.510 74 E HA 0.182 4.532 4.350 -0.000 0.000 0.202 74 E C 0.467 177.116 176.600 0.082 0.000 1.072 74 E CA 0.682 57.144 56.400 0.104 0.000 0.883 74 E CB 0.524 30.297 29.700 0.122 0.000 0.818 74 E HN 0.603 nan 8.360 nan 0.000 0.548 75 I N -0.034 120.585 120.570 0.081 0.000 2.741 75 I HA 0.196 4.365 4.170 -0.000 0.000 0.288 75 I C -2.775 173.385 176.117 0.071 0.000 1.482 75 I CA -2.360 58.981 61.300 0.069 0.000 1.050 75 I CB 2.113 40.150 38.000 0.062 0.000 1.388 75 I HN -0.223 nan 8.210 nan 0.000 0.428 76 P HA 0.242 nan 4.420 nan 0.000 0.274 76 P C -1.667 175.673 177.300 0.066 0.000 1.256 76 P CA -0.538 62.602 63.100 0.067 0.000 0.795 76 P CB 1.446 33.183 31.700 0.062 0.000 1.038 77 L N 2.138 123.402 121.223 0.069 0.000 2.446 77 L HA 0.330 4.670 4.340 -0.000 0.000 0.268 77 L C 0.344 177.264 176.870 0.084 0.000 0.975 77 L CA -0.319 54.563 54.840 0.070 0.000 0.848 77 L CB 1.411 43.497 42.059 0.044 0.000 1.225 77 L HN 0.495 nan 8.230 nan 0.000 0.410 78 R N 3.284 123.871 120.500 0.145 0.000 2.629 78 R HA 0.195 4.535 4.340 -0.000 0.000 0.408 78 R C -1.414 174.983 176.300 0.161 0.000 1.057 78 R CA -0.201 55.978 56.100 0.131 0.000 1.119 78 R CB 0.840 31.218 30.300 0.131 0.000 1.403 78 R HN 0.375 nan 8.270 nan 0.000 0.576 79 W N 0.838 122.087 121.300 -0.085 0.000 2.781 79 W HA 0.389 5.049 4.660 -0.000 0.000 0.333 79 W C -0.094 176.380 176.519 -0.075 0.000 1.047 79 W CA -1.004 56.279 57.345 -0.104 0.000 1.236 79 W CB 1.188 30.570 29.460 -0.129 0.000 1.394 79 W HN -0.165 nan 8.180 nan 0.000 0.466 80 R N 3.405 123.933 120.500 0.046 0.000 2.474 80 R HA 0.200 4.539 4.340 -0.000 0.000 0.339 80 R C -0.394 176.078 176.300 0.286 0.000 1.033 80 R CA -0.112 56.029 56.100 0.068 0.000 0.997 80 R CB -0.188 30.048 30.300 -0.107 0.000 0.963 80 R HN 0.487 nan 8.270 nan 0.000 0.438 81 L N 4.811 126.128 121.223 0.157 0.000 2.360 81 L HA 0.478 4.818 4.340 -0.000 0.000 0.271 81 L C -1.190 175.534 176.870 -0.243 0.000 1.057 81 L CA -0.531 54.324 54.840 0.024 0.000 0.803 81 L CB 1.590 43.584 42.059 -0.108 0.000 1.207 81 L HN 0.594 nan 8.230 nan 0.000 0.445 82 L N 4.734 125.641 121.223 -0.527 0.000 2.529 82 L HA 0.460 4.800 4.340 -0.000 0.000 0.258 82 L C -1.314 175.248 176.870 -0.514 0.000 1.032 82 L CA -0.165 54.167 54.840 -0.846 0.000 0.899 82 L CB 1.415 42.349 42.059 -1.875 0.000 1.174 82 L HN 0.338 nan 8.230 nan 0.000 0.458 83 V N 5.327 125.009 119.914 -0.386 0.000 2.530 83 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 83 V C 0.352 176.367 176.094 -0.131 0.000 1.048 83 V CA 0.063 62.226 62.300 -0.228 0.000 0.997 83 V CB 1.168 32.852 31.823 -0.231 0.000 0.987 83 V HN 0.530 nan 8.190 nan 0.000 0.477 84 I N 5.264 125.814 120.570 -0.032 0.000 2.498 84 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 84 I C -0.898 175.261 176.117 0.070 0.000 1.032 84 I CA -0.689 60.629 61.300 0.031 0.000 1.073 84 I CB 2.216 40.241 38.000 0.042 0.000 1.251 84 I HN 0.374 nan 8.210 nan 0.000 0.426 85 L N 6.094 127.356 121.223 0.065 0.000 2.475 85 L HA 0.383 4.723 4.340 -0.000 0.000 0.253 85 L C 1.307 178.156 176.870 -0.034 0.000 1.137 85 L CA 0.334 55.179 54.840 0.009 0.000 1.058 85 L CB 0.357 42.395 42.059 -0.035 0.000 1.382 85 L HN 0.814 nan 8.230 nan 0.000 0.416 86 G N 2.252 111.029 108.800 -0.038 0.000 2.864 86 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.250 86 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.250 86 G C 0.876 175.725 174.900 -0.085 0.000 1.154 86 G CA 0.946 45.999 45.100 -0.080 0.000 0.755 86 G HN 0.610 nan 8.290 nan 0.000 0.697 87 N N 1.232 119.896 118.700 -0.060 0.000 3.044 87 N HA 0.280 5.020 4.740 -0.000 0.000 0.254 87 N C -1.452 174.023 175.510 -0.059 0.000 1.253 87 N CA -1.627 51.389 53.050 -0.056 0.000 0.944 87 N CB 1.536 40.014 38.487 -0.016 0.000 1.217 87 N HN 0.104 nan 8.380 nan 0.000 0.498 88 P HA -0.171 nan 4.420 nan 0.000 0.216 88 P C -1.530 175.729 177.300 -0.067 0.000 1.154 88 P CA 1.685 64.740 63.100 -0.075 0.000 0.865 88 P CB -0.725 30.928 31.700 -0.079 0.000 0.789 89 P HA -0.038 nan 4.420 nan 0.000 0.218 89 P C 1.618 178.877 177.300 -0.068 0.000 1.152 89 P CA 1.530 64.589 63.100 -0.068 0.000 0.826 89 P CB -0.459 31.194 31.700 -0.078 0.000 0.790 90 A N -0.706 122.076 122.820 -0.064 0.000 2.172 90 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 90 A C 2.097 179.653 177.584 -0.047 0.000 1.154 90 A CA 0.969 52.973 52.037 -0.055 0.000 0.701 90 A CB -1.249 17.737 19.000 -0.023 0.000 0.789 90 A HN 0.071 nan 8.150 nan 0.000 0.465 91 L N -0.412 120.783 121.223 -0.047 0.000 2.068 91 L HA 0.010 4.350 4.340 -0.000 0.000 0.204 91 L C 2.300 179.141 176.870 -0.048 0.000 1.076 91 L CA 2.068 56.881 54.840 -0.046 0.000 0.753 91 L CB -0.802 41.225 42.059 -0.053 0.000 0.910 91 L HN 0.438 nan 8.230 nan 0.000 0.439 92 K N -0.810 119.560 120.400 -0.052 0.000 2.097 92 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 92 K C 1.920 178.493 176.600 -0.045 0.000 1.049 92 K CA 1.292 57.550 56.287 -0.047 0.000 0.933 92 K CB 0.139 32.611 32.500 -0.047 0.000 0.717 92 K HN 0.185 nan 8.250 nan 0.000 0.442 93 Q N -0.585 119.185 119.800 -0.051 0.000 2.435 93 Q HA 0.113 4.453 4.340 -0.000 0.000 0.207 93 Q C 0.283 176.251 176.000 -0.053 0.000 0.956 93 Q CA 0.773 56.544 55.803 -0.053 0.000 0.917 93 Q CB 0.578 29.277 28.738 -0.065 0.000 0.997 93 Q HN 0.520 nan 8.270 nan 0.000 0.497 94 G N 1.382 110.152 108.800 -0.049 0.000 2.372 94 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.297 94 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.297 94 G C -0.637 174.227 174.900 -0.059 0.000 1.005 94 G CA 0.644 45.717 45.100 -0.046 0.000 1.173 94 G HN 0.230 nan 8.290 nan 0.000 0.511 95 K N -1.134 119.222 120.400 -0.073 0.000 2.482 95 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 95 K C 1.042 177.568 176.600 -0.123 0.000 0.969 95 K CA -1.093 55.123 56.287 -0.118 0.000 0.842 95 K CB 1.753 34.162 32.500 -0.152 0.000 1.359 95 K HN 0.052 nan 8.250 nan 0.000 0.441 96 R N 0.576 120.949 120.500 -0.212 0.000 2.103 96 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 96 R C 0.115 176.388 176.300 -0.046 0.000 1.132 96 R CA 2.137 58.112 56.100 -0.208 0.000 0.925 96 R CB -0.093 29.969 30.300 -0.396 0.000 0.842 96 R HN 0.631 nan 8.270 nan 0.000 0.430 97 Y N -6.210 114.044 120.300 -0.077 0.000 2.655 97 Y HA 0.378 4.928 4.550 -0.000 0.000 0.336 97 Y C 0.432 176.278 175.900 -0.090 0.000 1.154 97 Y CA -1.557 56.507 58.100 -0.060 0.000 1.055 97 Y CB 0.559 38.990 38.460 -0.049 0.000 1.295 97 Y HN -0.192 nan 8.280 nan 0.000 0.465 98 C N -0.489 118.857 119.300 0.077 0.000 2.564 98 C HA 0.089 4.549 4.460 -0.000 0.000 0.281 98 C C 1.840 176.816 174.990 -0.023 0.000 1.314 98 C CA 1.299 60.238 59.018 -0.131 0.000 1.706 98 C CB -0.910 26.605 27.740 -0.376 0.000 2.109 98 C HN 1.064 nan 8.230 nan 0.000 0.502 99 H N -2.290 116.908 119.070 0.213 0.000 2.381 99 H HA 0.220 4.776 4.556 -0.000 0.000 0.252 99 H C 0.443 175.856 175.328 0.142 0.000 0.920 99 H CA 0.294 56.440 56.048 0.163 0.000 1.100 99 H CB 0.514 30.315 29.762 0.065 0.000 1.435 99 H HN 0.183 nan 8.280 nan 0.000 0.454 100 S N -0.134 115.592 115.700 0.044 0.000 2.588 100 S HA 0.089 4.559 4.470 -0.000 0.000 0.275 100 S C -1.099 172.974 174.600 -0.879 0.000 1.130 100 S CA -0.913 56.994 58.200 -0.488 0.000 0.855 100 S CB 2.765 65.744 63.200 -0.368 0.000 1.116 100 S HN 0.260 nan 8.310 nan 0.000 0.472 107 G N 0.496 109.370 108.800 0.123 0.000 2.164 107 G HA2 0.335 4.295 3.960 -0.000 0.000 0.212 107 G HA3 0.335 4.295 3.960 -0.000 0.000 0.212 107 G C 0.961 175.936 174.900 0.125 0.000 1.031 107 G CA 0.703 45.964 45.100 0.268 0.000 0.730 107 G HN 2.316 nan 8.290 nan 0.000 0.501 108 G N -0.837 107.951 108.800 -0.020 0.000 2.184 108 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 108 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 108 G C 1.236 175.730 174.900 -0.675 0.000 0.975 108 G CA 1.244 46.059 45.100 -0.474 0.000 0.642 108 G HN 0.979 nan 8.290 nan 0.000 0.536 109 R N 0.010 120.355 120.500 -0.259 0.000 2.241 109 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 109 R C 2.457 178.770 176.300 0.022 0.000 1.101 109 R CA 1.513 57.565 56.100 -0.080 0.000 0.995 109 R CB -0.351 30.019 30.300 0.116 0.000 0.870 109 R HN 0.859 nan 8.270 nan 0.000 0.463 110 W N 1.102 122.438 121.300 0.061 0.000 2.465 110 W HA -0.123 4.536 4.660 -0.000 0.000 0.268 110 W C 0.772 177.373 176.519 0.136 0.000 1.242 110 W CA 0.292 57.687 57.345 0.083 0.000 1.248 110 W CB -0.583 28.798 29.460 -0.132 0.000 1.118 110 W HN 0.133 nan 8.180 nan 0.000 0.587 111 Q N 1.108 120.623 119.800 -0.475 0.000 2.291 111 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 111 Q C 2.326 178.229 176.000 -0.161 0.000 0.970 111 Q CA 1.201 56.781 55.803 -0.371 0.000 0.876 111 Q CB -0.323 28.002 28.738 -0.689 0.000 0.935 111 Q HN 0.395 nan 8.270 nan 0.000 0.455 112 L N -0.575 120.525 121.223 -0.205 0.000 2.313 112 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 112 L C 0.117 176.678 176.870 -0.514 0.000 1.119 112 L CA 0.200 54.793 54.840 -0.411 0.000 0.809 112 L CB 0.202 41.877 42.059 -0.640 0.000 0.933 112 L HN 0.106 nan 8.230 nan 0.000 0.449 113 F N 0.944 120.884 119.950 -0.018 0.000 2.329 113 F HA 0.419 4.946 4.527 -0.000 0.000 0.362 113 F C 0.855 176.667 175.800 0.021 0.000 1.113 113 F CA -1.091 56.907 58.000 -0.003 0.000 1.212 113 F CB -0.200 38.795 39.000 -0.007 0.000 1.509 113 F HN -0.173 nan 8.300 nan 0.000 0.546 114 A N 1.956 124.829 122.820 0.089 0.000 2.546 114 A HA 0.247 4.567 4.320 -0.000 0.000 0.243 114 A C 0.674 178.300 177.584 0.069 0.000 1.063 114 A CA -0.133 51.947 52.037 0.071 0.000 0.757 114 A CB -0.306 18.705 19.000 0.018 0.000 0.991 114 A HN 0.780 nan 8.150 nan 0.000 0.503 115 E N 1.334 121.572 120.200 0.064 0.000 2.560 115 E HA -0.145 4.205 4.350 -0.000 0.000 0.158 115 E C 0.434 177.050 176.600 0.027 0.000 1.709 115 E CA 1.108 57.527 56.400 0.032 0.000 0.653 115 E CB -1.229 28.462 29.700 -0.014 0.000 1.090 115 E HN 0.653 nan 8.360 nan 0.000 0.355 116 S N -0.580 115.184 115.700 0.107 0.000 2.648 116 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 116 S C 1.453 176.249 174.600 0.326 0.000 1.080 116 S CA 0.230 58.556 58.200 0.210 0.000 1.159 116 S CB 1.291 64.577 63.200 0.144 0.000 1.091 116 S HN 0.917 nan 8.310 nan 0.000 0.605 117 G N 2.790 111.682 108.800 0.152 0.000 2.990 117 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.225 117 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.225 117 G C 0.863 175.738 174.900 -0.040 0.000 1.304 117 G CA 0.730 45.865 45.100 0.058 0.000 0.816 117 G HN 0.460 nan 8.290 nan 0.000 0.528 118 E N 1.074 121.245 120.200 -0.050 0.000 2.160 118 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 118 E C 2.728 179.210 176.600 -0.197 0.000 0.991 118 E CA 2.204 58.522 56.400 -0.136 0.000 0.810 118 E CB -0.867 28.741 29.700 -0.153 0.000 0.742 118 E HN 0.879 nan 8.360 nan 0.000 0.466 119 T N -0.546 113.939 114.554 -0.115 0.000 2.652 119 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 119 T C 2.400 176.925 174.700 -0.292 0.000 1.039 119 T CA 1.688 63.743 62.100 -0.074 0.000 1.153 119 T CB -0.890 68.063 68.868 0.142 0.000 0.863 119 T HN 0.195 nan 8.240 nan 0.000 0.428 120 C N 1.266 120.409 119.300 -0.260 0.000 2.466 120 C HA 0.233 4.693 4.460 -0.000 0.000 0.278 120 C C 2.976 177.726 174.990 -0.399 0.000 1.288 120 C CA 0.564 59.349 59.018 -0.387 0.000 1.722 120 C CB -1.137 26.466 27.740 -0.228 0.000 2.017 120 C HN 0.592 nan 8.230 nan 0.000 0.488 121 R N 2.235 122.561 120.500 -0.291 0.000 2.091 121 R HA -0.092 4.247 4.340 -0.000 0.000 0.238 121 R C 2.081 178.174 176.300 -0.345 0.000 1.136 121 R CA 2.268 58.210 56.100 -0.263 0.000 0.959 121 R CB -0.951 29.230 30.300 -0.199 0.000 0.856 121 R HN 0.453 nan 8.270 nan 0.000 0.437 122 A N 0.752 123.293 122.820 -0.465 0.000 1.858 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 122 A C 2.286 179.511 177.584 -0.599 0.000 1.190 122 A CA 1.720 53.371 52.037 -0.642 0.000 0.617 122 A CB -0.741 17.719 19.000 -0.899 0.000 0.827 122 A HN 0.461 nan 8.150 nan 0.000 0.443 123 R N -0.093 119.846 120.500 -0.936 0.000 2.119 123 R HA -0.244 4.096 4.340 -0.000 0.000 0.246 123 R C 2.157 178.184 176.300 -0.454 0.000 1.146 123 R CA 2.108 57.577 56.100 -1.052 0.000 0.962 123 R CB -0.365 28.908 30.300 -1.711 0.000 0.863 123 R HN 0.740 nan 8.270 nan 0.000 0.442 124 E N 0.402 120.374 120.200 -0.379 0.000 2.038 124 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 124 E C 2.150 178.677 176.600 -0.120 0.000 1.000 124 E CA 1.641 57.912 56.400 -0.216 0.000 0.803 124 E CB -0.141 29.435 29.700 -0.207 0.000 0.750 124 E HN 0.426 nan 8.360 nan 0.000 0.448 125 L N 0.737 121.892 121.223 -0.113 0.000 2.043 125 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 125 L C 2.545 179.516 176.870 0.168 0.000 1.075 125 L CA 1.588 56.435 54.840 0.012 0.000 0.752 125 L CB -0.556 41.466 42.059 -0.062 0.000 0.891 125 L HN 0.234 nan 8.230 nan 0.000 0.432 126 E N -0.371 119.914 120.200 0.143 0.000 2.097 126 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 126 E C 2.197 179.010 176.600 0.355 0.000 1.000 126 E CA 1.432 58.004 56.400 0.287 0.000 0.804 126 E CB -0.079 29.688 29.700 0.112 0.000 0.740 126 E HN 0.338 nan 8.360 nan 0.000 0.454 127 Q N 0.338 120.243 119.800 0.174 0.000 2.167 127 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 127 Q C 1.987 178.045 176.000 0.097 0.000 0.970 127 Q CA 1.345 57.234 55.803 0.144 0.000 0.855 127 Q CB -0.305 28.464 28.738 0.052 0.000 0.911 127 Q HN 0.291 nan 8.270 nan 0.000 0.438 128 C N -0.474 118.852 119.300 0.044 0.000 2.473 128 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 128 C C 2.421 177.373 174.990 -0.063 0.000 1.250 128 C CA 0.626 59.627 59.018 -0.029 0.000 1.713 128 C CB -1.260 26.433 27.740 -0.078 0.000 2.066 128 C HN 0.517 nan 8.230 nan 0.000 0.474 129 L N 0.934 122.096 121.223 -0.101 0.000 2.349 129 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 129 L C 2.651 179.236 176.870 -0.476 0.000 1.130 129 L CA 1.123 55.726 54.840 -0.395 0.000 0.791 129 L CB -0.755 41.029 42.059 -0.458 0.000 0.918 129 L HN 0.496 nan 8.230 nan 0.000 0.444 130 E N 0.019 120.198 120.200 -0.034 0.000 2.371 130 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 130 E C 0.787 177.490 176.600 0.172 0.000 1.012 130 E CA 0.678 57.254 56.400 0.294 0.000 0.860 130 E CB 0.345 30.319 29.700 0.456 0.000 0.811 130 E HN 0.541 nan 8.360 nan 0.000 0.502 131 D N -0.969 119.469 120.400 0.062 0.000 2.455 131 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 131 D C 1.424 177.732 176.300 0.015 0.000 1.070 131 D CA -0.072 53.957 54.000 0.048 0.000 0.881 131 D CB -0.226 40.596 40.800 0.037 0.000 1.087 131 D HN 0.117 nan 8.370 nan 0.000 0.498 132 F N 1.294 121.114 119.950 -0.217 0.000 2.074 132 F HA -0.164 4.363 4.527 -0.000 0.000 0.293 132 F C 2.018 177.667 175.800 -0.251 0.000 1.116 132 F CA 1.303 59.122 58.000 -0.302 0.000 1.212 132 F CB -0.450 38.247 39.000 -0.505 0.000 0.998 132 F HN -0.194 nan 8.300 nan 0.000 0.471 133 Y N 0.489 120.629 120.300 -0.267 0.000 2.274 133 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 133 Y C 0.919 176.707 175.900 -0.186 0.000 1.145 133 Y CA 1.056 58.968 58.100 -0.313 0.000 1.203 133 Y CB -1.331 36.992 38.460 -0.227 0.000 0.984 133 Y HN -0.030 nan 8.280 nan 0.000 0.533 134 D N 1.172 121.612 120.400 0.066 0.000 2.479 134 D HA 0.013 4.653 4.640 -0.000 0.000 0.253 134 D C 0.226 176.511 176.300 -0.025 0.000 1.278 134 D CA 0.460 54.497 54.000 0.063 0.000 1.145 134 D CB -0.139 40.724 40.800 0.104 0.000 1.118 134 D HN 0.213 nan 8.370 nan 0.000 0.513 135 Q N 1.100 120.867 119.800 -0.056 0.000 2.074 135 Q HA 0.273 4.613 4.340 -0.000 0.000 0.265 135 Q C 0.765 176.722 176.000 -0.071 0.000 0.855 135 Q CA -0.340 55.410 55.803 -0.088 0.000 1.083 135 Q CB 0.900 29.541 28.738 -0.163 0.000 1.260 135 Q HN 0.526 nan 8.270 nan 0.000 0.427 136 G N 2.425 111.200 108.800 -0.042 0.000 2.801 136 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 136 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 136 G C -0.307 174.561 174.900 -0.054 0.000 1.385 136 G CA -0.066 45.010 45.100 -0.039 0.000 0.894 136 G HN 0.188 nan 8.290 nan 0.000 0.562 137 K N -1.400 118.970 120.400 -0.050 0.000 0.920 137 K HA -0.191 4.129 4.320 -0.000 0.000 0.792 137 K C 0.529 177.092 176.600 -0.061 0.000 1.965 137 K CA 1.447 57.700 56.287 -0.057 0.000 1.409 137 K CB -0.590 31.869 32.500 -0.069 0.000 2.594 137 K HN 1.134 nan 8.250 nan 0.000 0.329 138 E N 1.223 121.385 120.200 -0.064 0.000 2.360 138 E HA 0.192 4.542 4.350 -0.000 0.000 0.253 138 E C -0.386 176.163 176.600 -0.085 0.000 1.189 138 E CA -0.129 56.232 56.400 -0.065 0.000 1.252 138 E CB 0.276 29.945 29.700 -0.051 0.000 1.408 138 E HN 0.409 nan 8.360 nan 0.000 0.464 139 S N -0.082 115.553 115.700 -0.107 0.000 2.632 139 S HA 0.030 4.499 4.470 -0.000 0.000 0.254 139 S C 1.388 175.900 174.600 -0.147 0.000 1.291 139 S CA -0.619 57.492 58.200 -0.149 0.000 0.974 139 S CB 1.075 64.167 63.200 -0.179 0.000 1.016 139 S HN 0.282 nan 8.310 nan 0.000 0.579 140 V N 0.491 120.279 119.914 -0.211 0.000 2.325 140 V HA 0.190 4.310 4.120 -0.000 0.000 0.229 140 V C 0.190 176.230 176.094 -0.090 0.000 1.062 140 V CA 0.733 62.927 62.300 -0.177 0.000 1.039 140 V CB -1.015 30.582 31.823 -0.377 0.000 0.667 140 V HN 0.848 nan 8.190 nan 0.000 0.474 141 R N -1.015 119.429 120.500 -0.095 0.000 1.210 141 R HA -0.127 4.213 4.340 -0.000 0.000 0.422 141 R C -1.922 174.584 176.300 0.344 0.000 1.319 141 R CA -0.006 56.121 56.100 0.044 0.000 0.951 141 R CB -1.211 28.932 30.300 -0.261 0.000 3.017 141 R HN 0.476 nan 8.270 nan 0.000 0.506 142 W N 2.211 123.597 121.300 0.144 0.000 2.975 142 W HA 0.567 5.227 4.660 -0.000 0.000 0.342 142 W C -0.036 176.606 176.519 0.205 0.000 1.168 142 W CA -0.459 56.934 57.345 0.081 0.000 1.141 142 W CB 1.189 30.744 29.460 0.159 0.000 1.445 142 W HN 0.518 nan 8.180 nan 0.000 0.560 143 H N 1.464 120.652 119.070 0.197 0.000 3.083 143 H HA 0.458 5.013 4.556 -0.000 0.000 0.339 143 H C -1.667 173.710 175.328 0.083 0.000 1.020 143 H CA -0.568 55.546 56.048 0.110 0.000 1.360 143 H CB 1.121 30.892 29.762 0.016 0.000 1.811 143 H HN 0.320 nan 8.280 nan 0.000 0.493 144 L N 4.916 126.274 121.223 0.226 0.000 2.318 144 L HA 0.212 4.552 4.340 -0.000 0.000 0.277 144 L C -0.612 176.267 176.870 0.015 0.000 1.008 144 L CA -0.709 54.177 54.840 0.077 0.000 0.846 144 L CB 1.529 43.659 42.059 0.119 0.000 1.220 144 L HN 0.579 nan 8.230 nan 0.000 0.423 145 D N 4.579 124.907 120.400 -0.121 0.000 2.428 145 D HA 0.330 4.970 4.640 -0.000 0.000 0.221 145 D C -0.350 175.970 176.300 0.034 0.000 1.123 145 D CA -0.173 53.797 54.000 -0.051 0.000 0.869 145 D CB 0.700 41.446 40.800 -0.090 0.000 1.032 145 D HN 0.284 nan 8.370 nan 0.000 0.506 146 L N 4.293 125.524 121.223 0.013 0.000 2.367 146 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 146 L C 0.809 177.637 176.870 -0.069 0.000 1.129 146 L CA -0.158 54.699 54.840 0.028 0.000 0.839 146 L CB 0.645 42.728 42.059 0.040 0.000 1.133 146 L HN 0.377 nan 8.230 nan 0.000 0.453 147 H N 1.067 120.163 119.070 0.044 0.000 2.906 147 H HA 0.527 5.083 4.556 -0.000 0.000 0.337 147 H C -0.944 174.449 175.328 0.108 0.000 1.257 147 H CA -0.584 55.499 56.048 0.060 0.000 1.192 147 H CB 2.637 32.420 29.762 0.034 0.000 1.912 147 H HN 0.439 nan 8.280 nan 0.000 0.573 148 T N 0.752 115.485 114.554 0.297 0.000 2.848 148 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 148 T C -0.360 174.480 174.700 0.234 0.000 0.995 148 T CA -0.639 61.613 62.100 0.254 0.000 0.970 148 T CB 1.483 70.470 68.868 0.199 0.000 0.976 148 T HN 0.651 nan 8.240 nan 0.000 0.441 149 A N 3.213 126.164 122.820 0.219 0.000 2.366 149 A HA 0.573 4.893 4.320 -0.000 0.000 0.272 149 A C 1.071 178.765 177.584 0.183 0.000 1.135 149 A CA -0.449 51.719 52.037 0.219 0.000 0.804 149 A CB -0.156 18.984 19.000 0.233 0.000 1.064 149 A HN 0.866 nan 8.150 nan 0.000 0.499 150 I N 0.293 120.967 120.570 0.173 0.000 4.442 150 I HA 0.318 4.488 4.170 -0.000 0.000 0.331 150 I C 1.010 177.198 176.117 0.118 0.000 1.364 150 I CA 0.494 61.872 61.300 0.129 0.000 1.207 150 I CB -0.611 37.453 38.000 0.107 0.000 1.298 150 I HN 0.759 nan 8.210 nan 0.000 0.463 151 R N 1.907 122.494 120.500 0.145 0.000 2.250 151 R HA 0.424 4.764 4.340 -0.000 0.000 0.194 151 R C 0.898 177.263 176.300 0.108 0.000 0.927 151 R CA 0.919 57.093 56.100 0.124 0.000 1.052 151 R CB 0.277 30.665 30.300 0.146 0.000 1.055 151 R HN 0.462 nan 8.270 nan 0.000 0.537 152 G N 0.689 109.568 108.800 0.131 0.000 2.797 152 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 152 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 152 G C -0.507 174.443 174.900 0.083 0.000 1.452 152 G CA -0.011 45.151 45.100 0.104 0.000 0.986 152 G HN 0.623 nan 8.290 nan 0.000 0.595 153 S N 0.140 115.877 115.700 0.062 0.000 2.703 153 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 153 S C 1.065 175.620 174.600 -0.075 0.000 1.178 153 S CA -0.246 57.974 58.200 0.034 0.000 0.838 153 S CB 0.743 64.018 63.200 0.126 0.000 1.178 153 S HN 1.245 nan 8.310 nan 0.000 0.494 154 L N 0.558 121.674 121.223 -0.179 0.000 2.450 154 L HA 0.052 4.392 4.340 -0.000 0.000 0.224 154 L C 0.187 176.623 176.870 -0.724 0.000 1.149 154 L CA 0.976 55.557 54.840 -0.433 0.000 0.816 154 L CB -0.740 41.009 42.059 -0.517 0.000 0.932 154 L HN 0.564 nan 8.230 nan 0.000 0.449 155 H N -0.377 118.475 119.070 -0.362 0.000 2.800 155 H HA 0.209 4.765 4.556 -0.000 0.000 0.322 155 H C -1.637 173.636 175.328 -0.092 0.000 0.979 155 H CA -2.014 53.813 56.048 -0.369 0.000 1.277 155 H CB 1.609 30.889 29.762 -0.802 0.000 1.484 155 H HN -0.146 nan 8.280 nan 0.000 0.512 156 P HA -0.097 nan 4.420 nan 0.000 0.223 156 P C -0.322 177.082 177.300 0.174 0.000 1.151 156 P CA 0.791 63.953 63.100 0.103 0.000 0.787 156 P CB 1.111 32.824 31.700 0.021 0.000 0.788 157 Q N -0.015 119.901 119.800 0.192 0.000 2.271 157 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 157 Q C -0.936 175.214 176.000 0.249 0.000 1.021 157 Q CA -0.741 55.161 55.803 0.165 0.000 0.802 157 Q CB 2.006 30.740 28.738 -0.007 0.000 1.282 157 Q HN 0.036 nan 8.270 nan 0.000 0.431 158 F N -1.225 118.719 119.950 -0.011 0.000 2.685 158 F HA 0.942 5.469 4.527 -0.000 0.000 0.315 158 F C -0.506 175.290 175.800 -0.008 0.000 1.126 158 F CA -1.306 56.669 58.000 -0.041 0.000 0.950 158 F CB 0.945 39.961 39.000 0.027 0.000 1.360 158 F HN 0.438 nan 8.300 nan 0.000 0.469 159 G N 0.153 108.960 108.800 0.011 0.000 2.481 159 G HA2 0.650 4.610 3.960 -0.000 0.000 0.315 159 G HA3 0.650 4.610 3.960 -0.000 0.000 0.315 159 G C -2.207 172.673 174.900 -0.033 0.000 1.231 159 G CA -1.227 43.812 45.100 -0.103 0.000 0.968 159 G HN 0.762 nan 8.290 nan 0.000 0.482 160 V N 1.432 121.318 119.914 -0.047 0.000 2.525 160 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 160 V C -0.748 175.318 176.094 -0.046 0.000 1.034 160 V CA -0.677 61.630 62.300 0.011 0.000 0.863 160 V CB 1.249 33.185 31.823 0.189 0.000 0.999 160 V HN 0.565 nan 8.190 nan 0.000 0.423 161 L N 6.628 127.766 121.223 -0.142 0.000 2.325 161 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 161 L C -1.542 175.367 176.870 0.064 0.000 1.023 161 L CA -1.580 53.208 54.840 -0.086 0.000 0.811 161 L CB 1.401 43.326 42.059 -0.224 0.000 1.249 161 L HN 0.299 nan 8.230 nan 0.000 0.431 162 P HA -0.168 nan 4.420 nan 0.000 0.215 162 P C 0.274 177.745 177.300 0.286 0.000 1.163 162 P CA 1.260 64.486 63.100 0.210 0.000 0.894 162 P CB 0.192 32.014 31.700 0.202 0.000 0.791 168 W N -0.265 121.072 121.300 0.062 0.000 3.031 168 W HA 0.604 5.264 4.660 -0.000 0.000 0.337 168 W C -0.732 175.854 176.519 0.112 0.000 1.187 168 W CA -0.732 56.672 57.345 0.098 0.000 1.166 168 W CB 0.300 29.859 29.460 0.165 0.000 1.437 168 W HN 0.303 nan 8.180 nan 0.000 0.551 169 D N 1.245 121.891 120.400 0.410 0.000 2.382 169 D HA 0.012 4.652 4.640 -0.000 0.000 0.245 169 D C 0.617 177.143 176.300 0.377 0.000 1.120 169 D CA 0.337 54.537 54.000 0.333 0.000 0.890 169 D CB 1.358 42.333 40.800 0.291 0.000 1.201 169 D HN 0.504 nan 8.370 nan 0.000 0.433 170 E N 2.555 122.942 120.200 0.312 0.000 2.166 170 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 170 E C 1.635 178.394 176.600 0.266 0.000 0.967 170 E CA 0.537 57.099 56.400 0.271 0.000 0.840 170 E CB 0.130 29.959 29.700 0.216 0.000 0.795 170 E HN 0.394 nan 8.360 nan 0.000 0.470 171 K N 0.687 121.276 120.400 0.315 0.000 2.152 171 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 171 K C 1.781 178.656 176.600 0.459 0.000 1.048 171 K CA 0.768 57.279 56.287 0.372 0.000 0.933 171 K CB -0.499 32.251 32.500 0.417 0.000 0.721 171 K HN 0.058 nan 8.250 nan 0.000 0.447 172 F N 1.132 121.214 119.950 0.221 0.000 2.039 172 F HA -0.058 4.469 4.527 -0.000 0.000 0.294 172 F C 1.662 177.429 175.800 -0.055 0.000 1.130 172 F CA 1.212 59.107 58.000 -0.175 0.000 1.189 172 F CB -0.587 38.152 39.000 -0.434 0.000 0.983 172 F HN -0.131 nan 8.300 nan 0.000 0.471 173 L N -0.079 121.102 121.223 -0.070 0.000 2.021 173 L HA -0.345 3.995 4.340 -0.000 0.000 0.215 173 L C 2.317 179.125 176.870 -0.105 0.000 1.074 173 L CA 2.127 56.874 54.840 -0.155 0.000 0.760 173 L CB -1.409 40.668 42.059 0.029 0.000 0.889 173 L HN 0.246 nan 8.230 nan 0.000 0.433 174 T N -1.645 112.926 114.554 0.028 0.000 2.684 174 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 174 T C 1.320 176.034 174.700 0.023 0.000 1.036 174 T CA 1.810 63.937 62.100 0.045 0.000 1.148 174 T CB -0.470 68.470 68.868 0.120 0.000 0.863 174 T HN 0.514 nan 8.240 nan 0.000 0.436 175 W N 1.577 122.823 121.300 -0.091 0.000 2.358 175 W HA -0.018 4.642 4.660 -0.000 0.000 0.303 175 W C 1.833 178.228 176.519 -0.206 0.000 1.208 175 W CA 0.753 58.045 57.345 -0.088 0.000 1.274 175 W CB -0.511 28.956 29.460 0.012 0.000 1.138 175 W HN 0.145 nan 8.180 nan 0.000 0.515 176 L N 0.252 121.420 121.223 -0.091 0.000 1.990 176 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 176 L C 2.676 179.363 176.870 -0.306 0.000 1.072 176 L CA 1.822 56.521 54.840 -0.236 0.000 0.755 176 L CB -1.576 40.246 42.059 -0.395 0.000 0.889 176 L HN 0.241 nan 8.230 nan 0.000 0.432 177 G N -1.028 107.626 108.800 -0.242 0.000 2.432 177 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 177 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 177 G C 1.688 176.429 174.900 -0.264 0.000 1.135 177 G CA 0.694 45.667 45.100 -0.210 0.000 0.767 177 G HN 0.498 nan 8.290 nan 0.000 0.550 178 A N 0.870 123.484 122.820 -0.343 0.000 2.070 178 A HA 0.348 4.668 4.320 -0.000 0.000 0.220 178 A C 2.629 179.900 177.584 -0.522 0.000 1.159 178 A CA 1.893 53.690 52.037 -0.399 0.000 0.656 178 A CB -0.399 18.330 19.000 -0.452 0.000 0.800 178 A HN 0.690 nan 8.150 nan 0.000 0.453 179 A N -2.004 120.413 122.820 -0.671 0.000 2.119 179 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 179 A C 1.742 179.132 177.584 -0.323 0.000 1.152 179 A CA 1.462 53.134 52.037 -0.610 0.000 0.708 179 A CB -0.485 18.092 19.000 -0.706 0.000 0.805 179 A HN 1.734 nan 8.150 nan 0.000 0.460 180 G N -1.739 106.900 108.800 -0.268 0.000 2.198 180 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.156 180 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.156 180 G C -0.016 174.793 174.900 -0.152 0.000 1.012 180 G CA -0.179 44.811 45.100 -0.185 0.000 0.692 180 G HN 0.296 nan 8.290 nan 0.000 0.492 181 L N 1.495 122.620 121.223 -0.163 0.000 2.477 181 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 181 L C 1.546 178.342 176.870 -0.123 0.000 1.157 181 L CA -0.442 54.324 54.840 -0.123 0.000 0.889 181 L CB 0.678 42.657 42.059 -0.132 0.000 1.158 181 L HN 0.106 nan 8.230 nan 0.000 0.473 182 E N 2.644 122.776 120.200 -0.114 0.000 2.122 182 E HA 0.088 4.438 4.350 -0.000 0.000 0.190 182 E C 0.471 176.874 176.600 -0.327 0.000 0.977 182 E CA 0.571 56.867 56.400 -0.172 0.000 0.820 182 E CB 0.299 29.934 29.700 -0.109 0.000 0.770 182 E HN 0.678 nan 8.360 nan 0.000 0.462 183 A N 0.504 123.111 122.820 -0.355 0.000 2.469 183 A HA 0.625 4.945 4.320 -0.000 0.000 0.299 183 A C -1.304 176.235 177.584 -0.075 0.000 1.098 183 A CA -0.572 51.242 52.037 -0.372 0.000 0.737 183 A CB 1.348 19.767 19.000 -0.967 0.000 1.312 183 A HN 0.043 nan 8.150 nan 0.000 0.414 184 L N 0.585 121.821 121.223 0.023 0.000 2.381 184 L HA 0.706 5.046 4.340 -0.000 0.000 0.268 184 L C -0.652 176.256 176.870 0.063 0.000 0.997 184 L CA -0.415 54.417 54.840 -0.013 0.000 0.818 184 L CB 2.095 44.115 42.059 -0.065 0.000 1.310 184 L HN 0.485 nan 8.230 nan 0.000 0.416 185 V N 2.826 122.672 119.914 -0.114 0.000 2.656 185 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 185 V C -1.017 174.897 176.094 -0.300 0.000 1.051 185 V CA -0.653 61.639 62.300 -0.013 0.000 0.893 185 V CB 1.898 33.762 31.823 0.069 0.000 0.999 185 V HN 0.422 nan 8.190 nan 0.000 0.426 186 F N 2.364 122.345 119.950 0.052 0.000 2.460 186 F HA 0.571 5.097 4.527 -0.000 0.000 0.341 186 F C 0.433 176.288 175.800 0.093 0.000 1.130 186 F CA -0.449 57.580 58.000 0.049 0.000 0.962 186 F CB 1.195 40.169 39.000 -0.043 0.000 1.171 186 F HN 0.519 nan 8.300 nan 0.000 0.436 191 G N -0.407 108.058 108.800 -0.558 0.000 2.359 191 G HA2 0.449 4.409 3.960 -0.000 0.000 0.303 191 G HA3 0.449 4.409 3.960 -0.000 0.000 0.303 191 G C -0.308 174.491 174.900 -0.169 0.000 1.293 191 G CA 0.095 45.003 45.100 -0.321 0.000 0.964 191 G HN 0.901 nan 8.290 nan 0.000 0.531 192 G N -0.162 108.664 108.800 0.044 0.000 3.993 192 G HA2 0.593 4.553 3.960 -0.000 0.000 0.294 192 G HA3 0.593 4.553 3.960 -0.000 0.000 0.294 192 G C 0.647 175.764 174.900 0.361 0.000 1.043 192 G CA 1.228 46.472 45.100 0.240 0.000 0.839 192 G HN 1.506 nan 8.290 nan 0.000 0.516 193 T N -3.182 111.536 114.554 0.273 0.000 2.882 193 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 193 T C 1.139 175.980 174.700 0.236 0.000 1.014 193 T CA -0.674 61.572 62.100 0.243 0.000 1.049 193 T CB 1.568 70.486 68.868 0.082 0.000 1.001 193 T HN 0.064 nan 8.240 nan 0.000 0.525 194 F N 1.430 121.181 119.950 -0.332 0.000 2.095 194 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 194 F C 2.842 178.620 175.800 -0.037 0.000 1.104 194 F CA 1.596 59.219 58.000 -0.628 0.000 1.232 194 F CB -0.311 38.270 39.000 -0.699 0.000 0.987 194 F HN 0.883 nan 8.300 nan 0.000 0.475 195 T N -2.434 112.120 114.554 -0.001 0.000 2.643 195 T HA -0.358 3.991 4.350 -0.000 0.000 0.264 195 T C 1.692 176.441 174.700 0.081 0.000 1.045 195 T CA 1.820 63.862 62.100 -0.096 0.000 1.155 195 T CB -1.257 67.526 68.868 -0.141 0.000 0.863 195 T HN 0.520 nan 8.240 nan 0.000 0.420 196 H N 0.768 119.878 119.070 0.067 0.000 2.431 196 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 196 H C 1.812 177.271 175.328 0.220 0.000 1.115 196 H CA 1.916 58.032 56.048 0.114 0.000 1.277 196 H CB -0.724 29.099 29.762 0.102 0.000 1.372 196 H HN 0.497 nan 8.280 nan 0.000 0.516 197 F N 0.749 120.748 119.950 0.082 0.000 2.098 197 F HA -0.158 4.369 4.527 -0.000 0.000 0.294 197 F C 2.811 178.728 175.800 0.196 0.000 1.107 197 F CA 1.756 59.829 58.000 0.123 0.000 1.234 197 F CB -0.660 38.481 39.000 0.236 0.000 1.002 197 F HN 0.334 nan 8.300 nan 0.000 0.472 198 S N 0.839 116.579 115.700 0.067 0.000 2.382 198 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 198 S C 1.639 176.252 174.600 0.021 0.000 1.027 198 S CA 0.535 58.785 58.200 0.083 0.000 0.991 198 S CB -1.172 62.117 63.200 0.147 0.000 0.823 198 S HN 0.404 nan 8.310 nan 0.000 0.469 199 A N 0.977 123.780 122.820 -0.028 0.000 3.033 199 A HA 0.692 5.012 4.320 -0.000 0.000 0.250 199 A C 1.256 178.757 177.584 -0.137 0.000 1.633 199 A CA -0.072 51.915 52.037 -0.084 0.000 1.290 199 A CB -0.580 18.382 19.000 -0.062 0.000 1.048 199 A HN 0.496 nan 8.150 nan 0.000 0.648 200 R N -1.633 118.765 120.500 -0.171 0.000 2.843 200 R HA 0.028 4.368 4.340 -0.000 0.000 0.045 200 R C 0.569 176.664 176.300 -0.341 0.000 0.808 200 R CA 0.932 56.891 56.100 -0.234 0.000 2.872 200 R CB -0.488 29.626 30.300 -0.311 0.000 1.270 200 R HN 0.410 nan 8.270 nan 0.000 0.510 201 H N -0.863 117.882 119.070 -0.542 0.000 2.525 201 H HA 0.374 4.930 4.556 -0.000 0.000 0.275 201 H C 0.212 174.897 175.328 -1.073 0.000 0.984 201 H CA 1.714 57.266 56.048 -0.828 0.000 1.264 201 H CB 0.259 29.320 29.762 -1.168 0.000 1.432 201 H HN 0.177 nan 8.280 nan 0.000 0.549 202 F N -1.275 118.551 119.950 -0.206 0.000 2.781 202 F HA 0.339 4.866 4.527 -0.000 0.000 0.322 202 F C 1.105 176.725 175.800 -0.299 0.000 1.108 202 F CA -0.037 57.825 58.000 -0.230 0.000 1.179 202 F CB 0.483 39.327 39.000 -0.260 0.000 1.072 202 F HN 0.037 nan 8.300 nan 0.000 0.545 203 G N 2.153 110.872 108.800 -0.135 0.000 2.222 203 G HA2 0.096 4.055 3.960 -0.000 0.000 0.234 203 G HA3 0.096 4.055 3.960 -0.000 0.000 0.234 203 G C -0.147 174.653 174.900 -0.167 0.000 0.698 203 G CA 0.298 45.317 45.100 -0.135 0.000 1.094 203 G HN 0.769 nan 8.290 nan 0.000 0.316 204 A N 2.356 125.070 122.820 -0.177 0.000 2.527 204 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 204 A C 0.052 177.505 177.584 -0.218 0.000 1.117 204 A CA -0.913 51.002 52.037 -0.203 0.000 0.723 204 A CB 1.180 19.994 19.000 -0.310 0.000 1.313 204 A HN 1.018 nan 8.150 nan 0.000 0.411 205 L N 1.833 122.841 121.223 -0.358 0.000 2.387 205 L HA 0.448 4.788 4.340 -0.000 0.000 0.267 205 L C 0.792 177.158 176.870 -0.840 0.000 1.197 205 L CA -0.075 54.234 54.840 -0.884 0.000 1.070 205 L CB -0.057 40.919 42.059 -1.805 0.000 1.349 205 L HN 0.782 nan 8.230 nan 0.000 0.422 206 A N 2.094 124.717 122.820 -0.329 0.000 2.257 206 A HA 0.697 5.017 4.320 -0.000 0.000 0.289 206 A C -0.483 177.100 177.584 -0.003 0.000 1.095 206 A CA -0.412 51.553 52.037 -0.121 0.000 0.836 206 A CB 1.444 20.397 19.000 -0.077 0.000 1.111 206 A HN 0.693 nan 8.150 nan 0.000 0.497 207 C N -0.083 119.206 119.300 -0.018 0.000 3.218 207 C HA 0.529 4.989 4.460 -0.000 0.000 0.420 207 C C -0.552 174.401 174.990 -0.061 0.000 0.987 207 C CA -0.300 58.726 59.018 0.012 0.000 1.196 207 C CB 0.441 28.250 27.740 0.116 0.000 1.576 207 C HN 0.936 nan 8.230 nan 0.000 0.594 208 T N 6.917 121.435 114.554 -0.060 0.000 2.747 208 T HA 0.383 4.733 4.350 -0.000 0.000 0.301 208 T C 0.026 174.690 174.700 -0.061 0.000 0.952 208 T CA -0.115 61.963 62.100 -0.036 0.000 0.983 208 T CB 0.108 68.957 68.868 -0.033 0.000 0.930 208 T HN 0.560 nan 8.240 nan 0.000 0.494 209 L N 3.640 124.849 121.223 -0.024 0.000 2.363 209 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 209 L C 0.766 177.588 176.870 -0.079 0.000 1.106 209 L CA -0.507 54.293 54.840 -0.067 0.000 0.859 209 L CB 0.135 42.199 42.059 0.009 0.000 1.223 209 L HN 0.415 nan 8.230 nan 0.000 0.446 210 E N 5.065 125.073 120.200 -0.320 0.000 2.152 210 E HA 0.451 4.800 4.350 -0.000 0.000 0.285 210 E C -0.369 176.138 176.600 -0.155 0.000 1.043 210 E CA -0.063 56.149 56.400 -0.313 0.000 0.839 210 E CB 1.650 30.848 29.700 -0.836 0.000 1.069 210 E HN 0.502 nan 8.360 nan 0.000 0.399 223 R N 0.570 121.113 120.500 0.071 0.000 4.739 223 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 223 R C 0.502 176.840 176.300 0.064 0.000 2.125 223 R CA -0.029 56.137 56.100 0.109 0.000 1.743 223 R CB -0.343 30.006 30.300 0.080 0.000 1.271 223 R HN 0.550 nan 8.270 nan 0.000 0.746 224 Q N -0.602 119.194 119.800 -0.007 0.000 2.376 224 Q HA -0.187 4.153 4.340 -0.000 0.000 0.211 224 Q C 0.600 176.413 176.000 -0.312 0.000 0.986 224 Q CA 1.423 57.110 55.803 -0.194 0.000 0.886 224 Q CB -0.037 28.514 28.738 -0.311 0.000 0.927 224 Q HN 0.444 nan 8.270 nan 0.000 0.457 225 F N -0.391 119.560 119.950 0.002 0.000 2.664 225 F HA 0.189 4.716 4.527 -0.000 0.000 0.296 225 F C 2.155 177.954 175.800 -0.003 0.000 1.125 225 F CA 0.333 58.334 58.000 0.002 0.000 1.444 225 F CB -0.164 38.844 39.000 0.014 0.000 1.114 225 F HN 0.020 nan 8.300 nan 0.000 0.576 226 A N 0.149 123.053 122.820 0.139 0.000 2.024 226 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 226 A C 2.269 179.870 177.584 0.029 0.000 1.164 226 A CA 1.814 53.900 52.037 0.081 0.000 0.643 226 A CB -1.114 17.919 19.000 0.056 0.000 0.806 226 A HN 0.185 nan 8.150 nan 0.000 0.451 227 V N -0.477 119.429 119.914 -0.014 0.000 2.295 227 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 227 V C 2.669 178.711 176.094 -0.087 0.000 1.049 227 V CA 2.514 64.775 62.300 -0.066 0.000 1.024 227 V CB -1.394 30.366 31.823 -0.105 0.000 0.648 227 V HN 0.592 nan 8.190 nan 0.000 0.447 228 T N 0.147 114.671 114.554 -0.051 0.000 2.851 228 T HA 0.019 4.369 4.350 -0.000 0.000 0.262 228 T C 2.119 176.846 174.700 0.044 0.000 1.043 228 T CA 1.255 63.329 62.100 -0.044 0.000 1.140 228 T CB -0.392 68.501 68.868 0.042 0.000 0.872 228 T HN 0.538 nan 8.240 nan 0.000 0.446 229 A N 1.502 124.375 122.820 0.088 0.000 1.849 229 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 229 A C 2.581 180.215 177.584 0.083 0.000 1.202 229 A CA 2.364 54.462 52.037 0.101 0.000 0.629 229 A CB -1.362 17.698 19.000 0.100 0.000 0.834 229 A HN 0.428 nan 8.150 nan 0.000 0.447 230 S N -0.843 114.886 115.700 0.048 0.000 2.399 230 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 230 S C 2.105 176.729 174.600 0.040 0.000 1.022 230 S CA 1.438 59.661 58.200 0.038 0.000 0.983 230 S CB -0.502 62.706 63.200 0.013 0.000 0.803 230 S HN 0.855 nan 8.310 nan 0.000 0.480 231 A N 0.971 123.781 122.820 -0.018 0.000 2.019 231 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 231 A C 2.004 179.769 177.584 0.301 0.000 1.164 231 A CA 1.236 53.210 52.037 -0.105 0.000 0.644 231 A CB -0.575 18.127 19.000 -0.496 0.000 0.805 231 A HN 0.627 nan 8.150 nan 0.000 0.449 232 I N -0.645 120.139 120.570 0.357 0.000 2.286 232 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 232 I C 2.993 179.228 176.117 0.197 0.000 1.104 232 I CA 0.798 62.354 61.300 0.426 0.000 1.397 232 I CB -0.458 37.693 38.000 0.252 0.000 1.072 232 I HN 0.349 nan 8.210 nan 0.000 0.417 233 A N 1.219 124.119 122.820 0.132 0.000 1.903 233 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 233 A C 2.550 180.174 177.584 0.066 0.000 1.191 233 A CA 2.473 54.556 52.037 0.076 0.000 0.638 233 A CB -1.019 18.021 19.000 0.068 0.000 0.823 233 A HN 0.460 nan 8.150 nan 0.000 0.451 234 A N -0.607 122.280 122.820 0.112 0.000 1.865 234 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 234 A C 2.242 179.850 177.584 0.040 0.000 1.191 234 A CA 1.610 53.710 52.037 0.105 0.000 0.623 234 A CB -0.797 18.295 19.000 0.154 0.000 0.826 234 A HN 0.580 nan 8.150 nan 0.000 0.444 235 L N -1.117 120.131 121.223 0.043 0.000 2.021 235 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 235 L C 2.334 178.792 176.870 -0.686 0.000 1.074 235 L CA 1.547 56.141 54.840 -0.409 0.000 0.760 235 L CB -0.270 41.392 42.059 -0.662 0.000 0.889 235 L HN 0.358 nan 8.230 nan 0.000 0.433 236 L N -1.407 119.594 121.223 -0.370 0.000 2.217 236 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 236 L C 2.246 179.104 176.870 -0.019 0.000 1.107 236 L CA 1.201 55.911 54.840 -0.216 0.000 0.783 236 L CB -0.569 41.437 42.059 -0.090 0.000 0.919 236 L HN 0.154 nan 8.230 nan 0.000 0.442 237 S N -1.733 113.964 115.700 -0.006 0.000 2.460 237 S HA 0.661 5.131 4.470 -0.000 0.000 0.185 237 S C 0.755 175.407 174.600 0.088 0.000 0.908 237 S CA 0.315 58.549 58.200 0.058 0.000 0.894 237 S CB 0.360 63.590 63.200 0.051 0.000 0.855 237 S HN 0.404 nan 8.310 nan 0.000 0.574 244 V N 2.112 122.024 119.914 -0.004 0.000 2.630 244 V HA 0.579 4.699 4.120 -0.000 0.000 0.305 244 V C 0.436 176.516 176.094 -0.023 0.000 1.046 244 V CA -0.055 62.234 62.300 -0.018 0.000 0.934 244 V CB 1.826 33.651 31.823 0.003 0.000 1.003 244 V HN 0.281 nan 8.190 nan 0.000 0.451 245 R N 2.494 122.971 120.500 -0.038 0.000 2.096 245 R HA 0.360 4.700 4.340 -0.000 0.000 0.130 245 R C -0.308 175.972 176.300 -0.033 0.000 1.990 245 R CA 0.440 56.518 56.100 -0.036 0.000 1.660 245 R CB -0.022 30.250 30.300 -0.047 0.000 1.387 245 R HN 0.706 nan 8.270 nan 0.000 0.482 246 T N 1.675 116.202 114.554 -0.044 0.000 2.809 246 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 246 T C -2.588 172.082 174.700 -0.050 0.000 1.015 246 T CA -1.889 60.186 62.100 -0.041 0.000 0.954 246 T CB 1.500 70.344 68.868 -0.040 0.000 0.950 246 T HN -0.075 nan 8.240 nan 0.000 0.450 247 P HA 0.203 nan 4.420 nan 0.000 0.264 247 P C -2.148 175.118 177.300 -0.057 0.000 1.183 247 P CA -0.720 62.354 63.100 -0.042 0.000 0.763 247 P CB -0.030 31.657 31.700 -0.022 0.000 0.807 248 P HA 0.174 nan 4.420 nan 0.000 0.284 248 P C -0.214 177.039 177.300 -0.079 0.000 1.253 248 P CA -0.354 62.687 63.100 -0.097 0.000 0.800 248 P CB 0.873 32.502 31.700 -0.117 0.000 0.961 249 L N 2.813 123.969 121.223 -0.111 0.000 2.503 249 L HA 0.083 4.423 4.340 -0.000 0.000 0.287 249 L C 1.292 178.167 176.870 0.008 0.000 1.252 249 L CA 0.361 55.147 54.840 -0.091 0.000 0.835 249 L CB -0.234 41.765 42.059 -0.100 0.000 1.099 249 L HN 0.362 nan 8.230 nan 0.000 0.516 250 R N 1.847 122.326 120.500 -0.036 0.000 2.575 250 R HA 0.583 4.923 4.340 -0.000 0.000 0.293 250 R C -1.568 174.778 176.300 0.077 0.000 0.983 250 R CA -0.841 55.360 56.100 0.168 0.000 0.887 250 R CB 1.555 31.948 30.300 0.155 0.000 1.184 250 R HN 0.339 nan 8.270 nan 0.000 0.445 251 Y N 0.883 121.276 120.300 0.156 0.000 2.773 251 Y HA 0.610 5.160 4.550 -0.000 0.000 0.323 251 Y C 0.074 176.104 175.900 0.217 0.000 1.183 251 Y CA -1.356 56.819 58.100 0.125 0.000 1.144 251 Y CB 1.512 40.018 38.460 0.076 0.000 1.340 251 Y HN 0.516 nan 8.280 nan 0.000 0.531 252 R N -0.931 119.760 120.500 0.318 0.000 2.536 252 R HA 0.650 4.990 4.340 -0.000 0.000 0.269 252 R C -2.268 174.098 176.300 0.109 0.000 1.113 252 R CA -0.832 55.404 56.100 0.226 0.000 0.948 252 R CB 0.596 31.016 30.300 0.200 0.000 1.237 252 R HN 0.336 nan 8.270 nan 0.000 0.441 253 V N 2.866 122.781 119.914 0.002 0.000 2.694 253 V HA 0.012 4.132 4.120 -0.000 0.000 0.306 253 V C 0.704 176.812 176.094 0.024 0.000 1.054 253 V CA 0.044 62.303 62.300 -0.069 0.000 1.161 253 V CB 1.203 32.847 31.823 -0.299 0.000 0.916 253 V HN 0.734 nan 8.190 nan 0.000 0.490 254 V N 2.260 122.205 119.914 0.052 0.000 3.337 254 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 254 V C 0.205 176.375 176.094 0.126 0.000 1.505 254 V CA 0.691 63.050 62.300 0.098 0.000 1.072 254 V CB 0.394 32.277 31.823 0.099 0.000 0.929 254 V HN 0.942 nan 8.190 nan 0.000 0.455 255 S N 0.350 116.115 115.700 0.109 0.000 2.611 255 S HA 0.567 5.036 4.470 -0.000 0.000 0.270 255 S C -2.222 172.452 174.600 0.124 0.000 1.131 255 S CA -0.410 57.882 58.200 0.153 0.000 0.826 255 S CB 2.081 65.402 63.200 0.201 0.000 1.095 255 S HN 0.268 nan 8.310 nan 0.000 0.461 256 Q N 1.895 121.791 119.800 0.159 0.000 2.483 256 Q HA 0.376 4.716 4.340 -0.000 0.000 0.245 256 Q C -1.509 174.463 176.000 -0.048 0.000 0.902 256 Q CA -0.468 55.375 55.803 0.066 0.000 0.767 256 Q CB 1.412 30.206 28.738 0.092 0.000 1.341 256 Q HN 0.606 nan 8.270 nan 0.000 0.453 257 I N 2.081 122.478 120.570 -0.288 0.000 2.556 257 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 257 I C 0.217 176.004 176.117 -0.550 0.000 1.114 257 I CA 0.827 61.668 61.300 -0.766 0.000 1.418 257 I CB 1.091 38.649 38.000 -0.737 0.000 1.394 257 I HN 0.388 nan 8.210 nan 0.000 0.552 258 T N 6.043 120.198 114.554 -0.665 0.000 2.916 258 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 258 T C -0.197 173.912 174.700 -0.986 0.000 1.031 258 T CA -0.829 60.868 62.100 -0.672 0.000 0.993 258 T CB 1.464 70.069 68.868 -0.438 0.000 1.045 258 T HN 0.474 nan 8.240 nan 0.000 0.454 259 R N 2.188 122.121 120.500 -0.944 0.000 2.272 259 R HA 0.254 4.594 4.340 -0.000 0.000 0.334 259 R C 0.166 176.266 176.300 -0.332 0.000 1.117 259 R CA 0.162 55.759 56.100 -0.838 0.000 0.966 259 R CB -0.063 29.794 30.300 -0.739 0.000 1.049 259 R HN 0.843 nan 8.270 nan 0.000 0.477 260 H N 0.517 119.510 119.070 -0.127 0.000 2.355 260 H HA 0.070 4.626 4.556 -0.000 0.000 0.312 260 H C 0.628 175.956 175.328 -0.000 0.000 1.051 260 H CA 0.164 56.187 56.048 -0.041 0.000 1.389 260 H CB 0.353 30.114 29.762 -0.003 0.000 1.455 260 H HN 0.441 nan 8.280 nan 0.000 0.575 261 S N 2.074 117.875 115.700 0.168 0.000 2.580 261 S HA 0.053 4.523 4.470 -0.000 0.000 0.274 261 S C -1.765 172.905 174.600 0.116 0.000 1.329 261 S CA -1.587 56.689 58.200 0.127 0.000 1.036 261 S CB 0.778 64.057 63.200 0.133 0.000 0.919 261 S HN 0.151 nan 8.310 nan 0.000 0.515 262 P HA 0.117 nan 4.420 nan 0.000 0.256 262 P C 0.202 177.558 177.300 0.093 0.000 1.335 262 P CA 0.198 63.349 63.100 0.085 0.000 0.808 262 P CB 0.124 31.860 31.700 0.060 0.000 1.305 263 S N -0.971 114.797 115.700 0.113 0.000 2.629 263 S HA 0.180 4.650 4.470 -0.000 0.000 0.236 263 S C 0.221 174.885 174.600 0.107 0.000 1.010 263 S CA -0.792 57.463 58.200 0.091 0.000 0.981 263 S CB -0.618 62.626 63.200 0.073 0.000 0.919 263 S HN 0.018 nan 8.310 nan 0.000 0.514 264 F N 3.298 123.243 119.950 -0.010 0.000 2.602 264 F HA 0.350 4.876 4.527 -0.000 0.000 0.367 264 F C 0.461 176.220 175.800 -0.068 0.000 1.126 264 F CA 0.604 58.578 58.000 -0.044 0.000 1.321 264 F CB 0.453 39.411 39.000 -0.070 0.000 1.094 264 F HN 0.121 nan 8.300 nan 0.000 0.594 270 S N 0.893 116.619 115.700 0.043 0.000 2.584 270 S HA -0.039 4.431 4.470 -0.000 0.000 0.240 270 S C 0.677 175.305 174.600 0.046 0.000 0.975 270 S CA 1.442 59.667 58.200 0.042 0.000 0.949 270 S CB -0.363 62.857 63.200 0.034 0.000 0.761 270 S HN 0.790 nan 8.310 nan 0.000 0.536 271 D N -1.388 119.042 120.400 0.049 0.000 2.523 271 D HA -0.022 4.618 4.640 -0.000 0.000 0.269 271 D C 0.235 176.567 176.300 0.054 0.000 1.374 271 D CA -0.118 53.913 54.000 0.050 0.000 0.820 271 D CB -0.697 40.128 40.800 0.041 0.000 1.211 271 D HN 0.111 nan 8.370 nan 0.000 0.502 272 T N 2.978 117.569 114.554 0.063 0.000 2.642 272 T HA 0.156 4.506 4.350 -0.000 0.000 0.258 272 T C 1.097 175.836 174.700 0.066 0.000 1.022 272 T CA -0.394 61.751 62.100 0.074 0.000 1.266 272 T CB -1.140 67.800 68.868 0.120 0.000 0.987 272 T HN 0.251 nan 8.240 nan 0.000 0.518 273 L N 3.700 124.953 121.223 0.050 0.000 2.558 273 L HA 0.216 4.556 4.340 -0.000 0.000 0.301 273 L C 0.774 177.659 176.870 0.025 0.000 1.267 273 L CA -0.735 54.130 54.840 0.040 0.000 0.854 273 L CB 0.094 42.171 42.059 0.030 0.000 1.103 273 L HN 0.437 nan 8.230 nan 0.000 0.522 274 N N 0.965 119.652 118.700 -0.021 0.000 2.326 274 N HA 0.370 5.110 4.740 -0.000 0.000 0.239 274 N C -0.154 175.336 175.510 -0.034 0.000 1.301 274 N CA -0.069 52.868 53.050 -0.188 0.000 0.909 274 N CB -0.081 38.122 38.487 -0.473 0.000 1.156 274 N HN 0.705 nan 8.380 nan 0.000 0.462 278 F N -0.229 119.601 119.950 -0.199 0.000 2.601 278 F HA 0.384 4.911 4.527 -0.000 0.000 0.309 278 F C 0.500 176.239 175.800 -0.102 0.000 1.089 278 F CA -0.482 57.459 58.000 -0.099 0.000 0.940 278 F CB 2.555 41.528 39.000 -0.045 0.000 1.273 278 F HN 0.163 nan 8.300 nan 0.000 0.450 279 E N 1.059 121.323 120.200 0.106 0.000 2.227 279 E HA 0.225 4.575 4.350 -0.000 0.000 0.268 279 E C -0.606 176.041 176.600 0.078 0.000 0.990 279 E CA -1.330 55.104 56.400 0.056 0.000 0.856 279 E CB 1.231 30.941 29.700 0.017 0.000 1.159 279 E HN 0.244 nan 8.360 nan 0.000 0.401 280 K N 1.289 121.724 120.400 0.058 0.000 2.404 280 K HA -0.162 4.158 4.320 -0.000 0.000 0.271 280 K C 0.463 177.091 176.600 0.045 0.000 1.130 280 K CA 1.459 57.776 56.287 0.051 0.000 1.181 280 K CB -0.529 31.991 32.500 0.035 0.000 0.840 280 K HN 0.859 nan 8.250 nan 0.000 0.483 281 G N 2.939 111.770 108.800 0.051 0.000 2.380 281 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 281 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 281 G C 0.055 174.994 174.900 0.064 0.000 1.001 281 G CA 0.041 45.168 45.100 0.045 0.000 0.668 281 G HN 0.642 nan 8.290 nan 0.000 0.483 282 T N 1.712 116.324 114.554 0.097 0.000 2.934 282 T HA 0.361 4.711 4.350 -0.000 0.000 0.306 282 T C 0.563 175.327 174.700 0.107 0.000 1.042 282 T CA 0.234 62.415 62.100 0.134 0.000 1.145 282 T CB 1.583 70.609 68.868 0.262 0.000 0.982 282 T HN 0.374 nan 8.240 nan 0.000 0.544 283 L N 5.573 126.865 121.223 0.115 0.000 2.358 283 L HA 0.124 4.463 4.340 -0.000 0.000 0.274 283 L C 0.999 177.970 176.870 0.169 0.000 1.136 283 L CA -0.701 54.223 54.840 0.141 0.000 0.970 283 L CB -0.015 42.134 42.059 0.151 0.000 1.314 283 L HN 0.609 nan 8.230 nan 0.000 0.427 284 L N 3.173 124.435 121.223 0.064 0.000 1.990 284 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 284 L C 1.077 177.913 176.870 -0.057 0.000 1.072 284 L CA 1.835 56.637 54.840 -0.063 0.000 0.755 284 L CB -1.582 40.407 42.059 -0.117 0.000 0.889 284 L HN 0.719 nan 8.230 nan 0.000 0.432 285 A N -1.448 121.374 122.820 0.004 0.000 2.438 285 A HA 0.610 4.930 4.320 -0.000 0.000 0.301 285 A C -1.542 176.072 177.584 0.050 0.000 1.101 285 A CA -0.380 51.543 52.037 -0.190 0.000 0.621 285 A CB 1.131 19.964 19.000 -0.279 0.000 1.350 285 A HN 0.246 nan 8.150 nan 0.000 0.496 286 Q N 0.596 120.371 119.800 -0.041 0.000 2.364 286 Q HA 0.497 4.837 4.340 -0.000 0.000 0.251 286 Q C -2.121 173.987 176.000 0.179 0.000 0.927 286 Q CA -0.614 55.286 55.803 0.163 0.000 0.924 286 Q CB 2.057 30.860 28.738 0.109 0.000 1.419 286 Q HN 0.668 nan 8.270 nan 0.000 0.427 287 D N 2.103 122.715 120.400 0.354 0.000 2.427 287 D HA 0.378 5.018 4.640 -0.000 0.000 0.226 287 D C 0.881 177.310 176.300 0.216 0.000 1.076 287 D CA 0.963 55.176 54.000 0.354 0.000 0.849 287 D CB 1.011 41.993 40.800 0.302 0.000 1.052 287 D HN 0.886 nan 8.370 nan 0.000 0.515 288 G N 5.120 114.016 108.800 0.161 0.000 5.266 288 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.262 288 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.262 288 G C 0.758 175.716 174.900 0.097 0.000 1.359 288 G CA 1.021 46.191 45.100 0.118 0.000 0.955 288 G HN 0.619 nan 8.290 nan 0.000 0.754 289 E N 0.985 121.248 120.200 0.105 0.000 2.626 289 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 289 E C 0.566 177.214 176.600 0.079 0.000 0.950 289 E CA 0.737 57.185 56.400 0.079 0.000 1.583 289 E CB -0.427 29.308 29.700 0.058 0.000 1.881 289 E HN 0.813 nan 8.360 nan 0.000 0.979 290 E N 3.063 123.326 120.200 0.105 0.000 2.220 290 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 290 E C -0.441 176.222 176.600 0.105 0.000 1.099 290 E CA -0.244 56.196 56.400 0.067 0.000 0.907 290 E CB 0.373 30.127 29.700 0.090 0.000 1.022 290 E HN 0.012 nan 8.360 nan 0.000 0.428 291 R N 3.284 123.798 120.500 0.023 0.000 2.221 291 R HA 0.266 4.606 4.340 -0.000 0.000 0.327 291 R C -0.858 175.440 176.300 -0.003 0.000 1.033 291 R CA -0.567 55.579 56.100 0.076 0.000 0.887 291 R CB 0.637 30.968 30.300 0.052 0.000 1.057 291 R HN 0.479 nan 8.270 nan 0.000 0.455 292 F N 2.227 122.198 119.950 0.035 0.000 2.350 292 F HA 0.193 4.720 4.527 -0.000 0.000 0.365 292 F C 0.783 176.590 175.800 0.011 0.000 1.122 292 F CA -0.203 57.811 58.000 0.022 0.000 1.139 292 F CB 1.340 40.352 39.000 0.020 0.000 1.220 292 F HN 0.440 nan 8.300 nan 0.000 0.499 293 T N -0.200 114.418 114.554 0.107 0.000 2.924 293 T HA 0.665 5.014 4.350 -0.000 0.000 0.291 293 T C -0.408 174.333 174.700 0.068 0.000 1.045 293 T CA -1.007 61.141 62.100 0.080 0.000 1.015 293 T CB 1.419 70.316 68.868 0.048 0.000 1.103 293 T HN 0.099 nan 8.240 nan 0.000 0.496 294 V N 2.978 122.932 119.914 0.067 0.000 2.617 294 V HA 0.100 4.220 4.120 -0.000 0.000 0.304 294 V C 1.444 177.576 176.094 0.062 0.000 1.040 294 V CA 0.431 62.777 62.300 0.077 0.000 1.149 294 V CB 0.249 32.128 31.823 0.094 0.000 0.914 294 V HN 1.186 nan 8.190 nan 0.000 0.487 295 T N 3.335 117.940 114.554 0.085 0.000 2.898 295 T HA 0.083 4.433 4.350 -0.000 0.000 0.241 295 T C 0.638 175.308 174.700 -0.050 0.000 1.024 295 T CA 0.665 62.763 62.100 -0.002 0.000 1.174 295 T CB -0.085 68.772 68.868 -0.019 0.000 0.873 295 T HN 0.785 nan 8.240 nan 0.000 0.422 296 H N 1.448 120.543 119.070 0.041 0.000 2.534 296 H HA 0.243 4.799 4.556 -0.000 0.000 0.364 296 H C 1.267 176.614 175.328 0.030 0.000 1.328 296 H CA -0.193 55.879 56.048 0.040 0.000 1.415 296 H CB 0.254 30.049 29.762 0.055 0.000 1.573 296 H HN 0.283 nan 8.280 nan 0.000 0.601 297 D N -0.247 120.250 120.400 0.162 0.000 2.092 297 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 297 D C -0.107 176.225 176.300 0.053 0.000 0.994 297 D CA 1.165 55.215 54.000 0.083 0.000 0.828 297 D CB -0.255 40.585 40.800 0.066 0.000 0.963 297 D HN 0.152 nan 8.370 nan 0.000 0.450 298 V N 0.235 120.174 119.914 0.041 0.000 2.376 298 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 298 V C -0.546 175.464 176.094 -0.140 0.000 1.015 298 V CA -0.779 61.466 62.300 -0.092 0.000 0.834 298 V CB 1.344 33.096 31.823 -0.118 0.000 1.001 298 V HN 0.067 nan 8.190 nan 0.000 0.428 299 E N 3.346 123.448 120.200 -0.163 0.000 2.210 299 E HA 0.615 4.965 4.350 -0.000 0.000 0.266 299 E C -1.778 174.770 176.600 -0.087 0.000 0.883 299 E CA -0.693 55.686 56.400 -0.035 0.000 0.761 299 E CB 2.376 32.131 29.700 0.091 0.000 1.156 299 E HN 0.652 nan 8.360 nan 0.000 0.412 300 Y N 0.461 120.882 120.300 0.201 0.000 2.377 300 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 300 Y C 0.019 175.933 175.900 0.023 0.000 1.011 300 Y CA -1.176 57.040 58.100 0.193 0.000 1.093 300 Y CB 0.978 39.562 38.460 0.206 0.000 1.201 300 Y HN 0.161 nan 8.280 nan 0.000 0.455 301 V N 4.902 124.908 119.914 0.153 0.000 2.461 301 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 301 V C -0.014 175.949 176.094 -0.219 0.000 1.047 301 V CA -0.638 61.631 62.300 -0.051 0.000 0.955 301 V CB 1.095 32.884 31.823 -0.058 0.000 0.988 301 V HN 0.678 nan 8.190 nan 0.000 0.471 302 L N 5.535 126.566 121.223 -0.320 0.000 2.334 302 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 302 L C -0.518 176.163 176.870 -0.315 0.000 1.014 302 L CA -0.729 53.733 54.840 -0.630 0.000 0.815 302 L CB 1.262 42.853 42.059 -0.780 0.000 1.268 302 L HN 0.752 nan 8.230 nan 0.000 0.428 303 F N 2.305 122.182 119.950 -0.121 0.000 2.943 303 F HA -0.176 4.351 4.527 -0.000 0.000 0.258 303 F C -1.924 173.859 175.800 -0.030 0.000 0.995 303 F CA -0.437 57.544 58.000 -0.032 0.000 0.896 303 F CB -2.091 36.909 39.000 0.000 0.000 0.821 303 F HN 0.324 nan 8.300 nan 0.000 0.828 304 P HA 0.203 nan 4.420 nan 0.000 0.271 304 P C 0.097 177.447 177.300 0.082 0.000 1.244 304 P CA 0.045 63.180 63.100 0.057 0.000 0.793 304 P CB 1.119 32.842 31.700 0.038 0.000 0.984 305 N N 0.477 119.217 118.700 0.067 0.000 3.409 305 N HA 0.066 4.806 4.740 -0.000 0.000 0.169 305 N C -2.129 173.439 175.510 0.097 0.000 1.443 305 N CA -0.930 52.164 53.050 0.073 0.000 0.933 305 N CB -0.141 38.385 38.487 0.065 0.000 1.669 305 N HN 0.082 nan 8.380 nan 0.000 0.640 306 P HA -0.081 nan 4.420 nan 0.000 0.221 306 P C 0.682 178.055 177.300 0.122 0.000 1.145 306 P CA 0.556 63.709 63.100 0.090 0.000 0.795 306 P CB 0.436 32.134 31.700 -0.003 0.000 0.775 307 L N -0.157 121.120 121.223 0.091 0.000 2.653 307 L HA 0.156 4.496 4.340 -0.000 0.000 0.232 307 L C 1.266 178.189 176.870 0.089 0.000 1.169 307 L CA -0.538 54.351 54.840 0.081 0.000 0.951 307 L CB -1.034 41.057 42.059 0.054 0.000 1.181 307 L HN -0.138 nan 8.230 nan 0.000 0.460 308 V N 1.116 121.095 119.914 0.108 0.000 3.178 308 V HA 0.214 4.334 4.120 -0.000 0.000 0.306 308 V C 1.229 177.345 176.094 0.037 0.000 1.107 308 V CA -0.230 62.099 62.300 0.049 0.000 1.195 308 V CB 1.196 33.008 31.823 -0.019 0.000 0.993 308 V HN 0.490 nan 8.190 nan 0.000 0.493 309 A N 4.947 127.773 122.820 0.010 0.000 2.455 309 A HA 0.275 4.595 4.320 -0.000 0.000 0.244 309 A C 0.590 178.170 177.584 -0.007 0.000 1.099 309 A CA -0.063 51.983 52.037 0.015 0.000 0.786 309 A CB -0.150 18.861 19.000 0.019 0.000 1.051 309 A HN 0.923 nan 8.150 nan 0.000 0.508 310 L N 0.424 121.655 121.223 0.013 0.000 2.711 310 L HA 0.248 4.588 4.340 -0.000 0.000 0.242 310 L C 1.411 178.279 176.870 -0.003 0.000 1.153 310 L CA 1.561 56.409 54.840 0.012 0.000 0.898 310 L CB -0.534 41.543 42.059 0.031 0.000 1.044 310 L HN 0.857 nan 8.230 nan 0.000 0.437 311 G N -1.725 107.062 108.800 -0.021 0.000 5.371 311 G HA2 0.366 4.325 3.960 -0.000 0.000 0.208 311 G HA3 0.366 4.325 3.960 -0.000 0.000 0.208 311 G C -0.585 174.307 174.900 -0.012 0.000 0.815 311 G CA -0.276 44.824 45.100 0.000 0.000 0.735 311 G HN -0.005 nan 8.290 nan 0.000 0.284 312 L N 0.148 121.329 121.223 -0.070 0.000 2.256 312 L HA 0.779 5.119 4.340 -0.000 0.000 0.261 312 L C 0.237 177.020 176.870 -0.145 0.000 1.022 312 L CA -1.248 53.553 54.840 -0.066 0.000 0.828 312 L CB 1.367 43.405 42.059 -0.035 0.000 1.374 312 L HN 0.116 nan 8.230 nan 0.000 0.436 313 R N 0.756 121.196 120.500 -0.100 0.000 2.582 313 R HA 0.736 5.076 4.340 -0.000 0.000 0.271 313 R C -0.757 175.469 176.300 -0.122 0.000 1.078 313 R CA -0.326 55.700 56.100 -0.123 0.000 1.127 313 R CB 0.280 30.551 30.300 -0.049 0.000 1.038 313 R HN 0.644 nan 8.270 nan 0.000 0.500 314 A N 1.216 123.947 122.820 -0.149 0.000 2.611 314 A HA 0.646 4.966 4.320 -0.000 0.000 0.282 314 A C -0.326 177.221 177.584 -0.063 0.000 1.114 314 A CA -0.095 51.894 52.037 -0.079 0.000 0.800 314 A CB 0.470 19.420 19.000 -0.085 0.000 1.325 314 A HN 1.079 nan 8.150 nan 0.000 0.411 315 G N 0.340 109.145 108.800 0.009 0.000 2.788 315 G HA2 0.264 4.224 3.960 -0.000 0.000 0.686 315 G HA3 0.264 4.224 3.960 -0.000 0.000 0.686 315 G C -1.046 173.853 174.900 -0.001 0.000 1.147 315 G CA -0.307 44.789 45.100 -0.006 0.000 0.755 315 G HN 1.252 nan 8.290 nan 0.000 0.634 319 E N 1.039 121.401 120.200 0.270 0.000 2.367 319 E HA 0.465 4.814 4.350 -0.000 0.000 0.273 319 E C -1.546 175.138 176.600 0.141 0.000 0.903 319 E CA -0.774 55.739 56.400 0.187 0.000 0.764 319 E CB 2.774 32.413 29.700 -0.101 0.000 1.252 319 E HN 0.456 nan 8.360 nan 0.000 0.446 320 K N 2.430 122.849 120.400 0.032 0.000 2.107 320 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 320 K C 0.326 176.841 176.600 -0.141 0.000 1.012 320 K CA -0.065 56.065 56.287 -0.262 0.000 0.920 320 K CB 0.907 33.265 32.500 -0.237 0.000 1.033 320 K HN 0.421 nan 8.250 nan 0.000 0.478 321 I N -0.547 119.919 120.570 -0.174 0.000 4.199 321 I HA 0.051 4.221 4.170 -0.000 0.000 0.258 321 I C 0.149 176.221 176.117 -0.074 0.000 0.703 321 I CA -0.660 60.589 61.300 -0.085 0.000 2.772 321 I CB -0.246 37.715 38.000 -0.065 0.000 1.497 321 I HN 0.596 nan 8.210 nan 0.000 0.518 322 S N 0.000 115.662 115.700 -0.064 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 322 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 322 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517