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 2b3b_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 K N 0.834 121.252 120.400 0.031 0.000 2.509 2 K HA 0.890 5.210 4.320 0.000 0.000 0.266 2 K C -2.082 174.515 176.600 -0.005 0.000 0.987 2 K CA -0.969 55.327 56.287 0.015 0.000 0.868 2 K CB 3.238 35.737 32.500 -0.002 0.000 1.421 2 K HN 0.655 nan 8.250 nan 0.000 0.444 3 L N 1.068 122.259 121.223 -0.053 0.000 2.528 3 L HA 0.312 4.652 4.340 0.000 0.000 0.267 3 L C -1.411 175.346 176.870 -0.189 0.000 0.961 3 L CA -0.074 54.680 54.840 -0.142 0.000 0.866 3 L CB 1.947 43.854 42.059 -0.254 0.000 1.248 3 L HN 0.680 nan 8.230 nan 0.000 0.404 4 E N 5.746 125.853 120.200 -0.156 0.000 2.035 4 E HA 0.406 4.756 4.350 0.000 0.000 0.271 4 E C -1.064 175.440 176.600 -0.159 0.000 0.953 4 E CA -0.463 55.862 56.400 -0.125 0.000 0.777 4 E CB 0.669 30.345 29.700 -0.041 0.000 1.104 4 E HN 0.667 nan 8.360 nan 0.000 0.408 5 I N 5.054 125.468 120.570 -0.260 0.000 2.342 5 I HA 0.231 4.401 4.170 0.000 0.000 0.291 5 I C -0.351 175.759 176.117 -0.012 0.000 1.010 5 I CA -0.597 60.532 61.300 -0.284 0.000 1.308 5 I CB 0.638 38.245 38.000 -0.655 0.000 1.400 5 I HN 0.471 nan 8.210 nan 0.000 0.488 6 F N 7.166 127.119 119.950 0.005 0.000 2.444 6 F HA 0.617 5.144 4.527 0.000 0.000 0.342 6 F C 0.170 176.002 175.800 0.053 0.000 1.121 6 F CA 0.028 58.056 58.000 0.047 0.000 0.997 6 F CB 1.086 40.137 39.000 0.085 0.000 1.130 6 F HN 0.588 nan 8.300 nan 0.000 0.454 7 S N 3.554 119.072 115.700 -0.304 0.000 2.672 7 S HA 0.357 4.827 4.470 0.000 0.000 0.271 7 S C -1.179 173.232 174.600 -0.316 0.000 1.171 7 S CA -0.733 57.255 58.200 -0.353 0.000 0.817 7 S CB 0.647 63.568 63.200 -0.465 0.000 1.150 7 S HN 0.901 nan 8.310 nan 0.000 0.478 8 W N -0.569 120.420 121.300 -0.518 0.000 2.862 8 W HA 0.626 5.287 4.660 0.000 0.000 0.426 8 W C -0.874 175.565 176.519 -0.134 0.000 0.950 8 W CA -1.183 55.965 57.345 -0.327 0.000 2.150 8 W CB 0.140 29.425 29.460 -0.292 0.000 1.161 8 W HN 0.463 nan 8.180 nan 0.000 0.696 9 W N 3.044 124.298 121.300 -0.078 0.000 1.603 9 W HA 0.638 5.298 4.660 0.000 0.000 0.392 9 W C 0.050 176.582 176.519 0.021 0.000 0.661 9 W CA -1.743 55.575 57.345 -0.044 0.000 2.021 9 W CB -0.907 28.512 29.460 -0.070 0.000 1.759 9 W HN 0.054 nan 8.180 nan 0.000 0.334 10 A N 0.417 123.376 122.820 0.232 0.000 2.279 10 A HA 0.822 5.142 4.320 0.000 0.000 0.303 10 A C 1.072 178.739 177.584 0.138 0.000 1.108 10 A CA 0.568 52.690 52.037 0.142 0.000 0.830 10 A CB 0.285 19.342 19.000 0.094 0.000 1.106 10 A HN 0.782 nan 8.150 nan 0.000 0.493 11 G N 1.348 110.204 108.800 0.093 0.000 2.583 11 G HA2 -0.369 3.592 3.960 0.000 0.000 0.292 11 G HA3 -0.369 3.592 3.960 0.000 0.000 0.292 11 G C 0.401 175.356 174.900 0.092 0.000 1.203 11 G CA 1.425 46.570 45.100 0.074 0.000 0.987 11 G HN 1.683 nan 8.290 nan 0.000 0.554 12 D N 0.847 121.300 120.400 0.088 0.000 2.378 12 D HA 0.111 4.751 4.640 0.000 0.000 0.227 12 D C 1.647 178.055 176.300 0.179 0.000 1.012 12 D CA 1.531 55.608 54.000 0.127 0.000 0.905 12 D CB -0.095 40.799 40.800 0.156 0.000 0.895 12 D HN 0.683 nan 8.370 nan 0.000 0.532 13 E N -0.037 120.283 120.200 0.201 0.000 2.489 13 E HA 0.083 4.433 4.350 0.000 0.000 0.193 13 E C 1.898 178.581 176.600 0.138 0.000 1.057 13 E CA 0.336 56.877 56.400 0.236 0.000 0.866 13 E CB 0.346 30.271 29.700 0.375 0.000 0.916 13 E HN 0.533 nan 8.360 nan 0.000 0.500 14 G N 2.352 111.232 108.800 0.133 0.000 2.551 14 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 14 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 14 G C -0.913 174.016 174.900 0.048 0.000 1.137 14 G CA -0.019 45.146 45.100 0.108 0.000 0.798 14 G HN 0.187 nan 8.290 nan 0.000 0.536 15 P HA -0.155 nan 4.420 nan 0.000 0.215 15 P C 2.296 179.586 177.300 -0.016 0.000 1.157 15 P CA 2.148 65.259 63.100 0.019 0.000 0.874 15 P CB -0.079 31.637 31.700 0.028 0.000 0.790 16 A N -0.685 122.088 122.820 -0.079 0.000 1.883 16 A HA -0.209 4.111 4.320 0.000 0.000 0.217 16 A C 2.189 179.709 177.584 -0.107 0.000 1.186 16 A CA 1.855 53.810 52.037 -0.135 0.000 0.624 16 A CB -1.737 17.106 19.000 -0.262 0.000 0.822 16 A HN 0.189 nan 8.150 nan 0.000 0.444 17 L N 0.082 121.237 121.223 -0.113 0.000 2.046 17 L HA -0.153 4.187 4.340 0.000 0.000 0.208 17 L C 2.154 179.109 176.870 0.142 0.000 1.077 17 L CA 2.477 57.370 54.840 0.088 0.000 0.747 17 L CB -0.689 41.519 42.059 0.250 0.000 0.896 17 L HN 0.536 nan 8.230 nan 0.000 0.432 18 E N -0.445 119.808 120.200 0.088 0.000 2.106 18 E HA -0.189 4.161 4.350 0.000 0.000 0.192 18 E C 2.189 178.839 176.600 0.084 0.000 0.984 18 E CA 1.005 57.456 56.400 0.085 0.000 0.806 18 E CB -0.299 29.438 29.700 0.061 0.000 0.750 18 E HN 0.667 nan 8.360 nan 0.000 0.458 19 A N 1.174 124.028 122.820 0.056 0.000 1.908 19 A HA -0.193 4.127 4.320 0.000 0.000 0.218 19 A C 2.134 179.763 177.584 0.075 0.000 1.181 19 A CA 1.106 53.170 52.037 0.045 0.000 0.627 19 A CB -0.493 18.511 19.000 0.008 0.000 0.818 19 A HN 0.169 nan 8.150 nan 0.000 0.445 20 L N -0.197 121.087 121.223 0.101 0.000 2.056 20 L HA -0.048 4.292 4.340 0.000 0.000 0.207 20 L C 2.293 179.346 176.870 0.305 0.000 1.078 20 L CA 1.472 56.396 54.840 0.140 0.000 0.749 20 L CB -0.456 41.669 42.059 0.111 0.000 0.901 20 L HN 0.440 nan 8.230 nan 0.000 0.433 21 I N -1.247 119.523 120.570 0.334 0.000 2.286 21 I HA -0.301 3.869 4.170 0.000 0.000 0.248 21 I C 2.568 178.848 176.117 0.273 0.000 1.115 21 I CA 0.929 62.424 61.300 0.324 0.000 1.392 21 I CB -0.277 37.814 38.000 0.152 0.000 1.065 21 I HN 0.242 nan 8.210 nan 0.000 0.418 22 R N 0.125 120.733 120.500 0.181 0.000 2.073 22 R HA -0.173 4.167 4.340 0.000 0.000 0.234 22 R C 2.299 178.680 176.300 0.135 0.000 1.134 22 R CA 1.226 57.406 56.100 0.134 0.000 0.952 22 R CB -0.508 29.842 30.300 0.083 0.000 0.850 22 R HN 0.194 nan 8.270 nan 0.000 0.433 23 L N 0.133 121.435 121.223 0.130 0.000 1.990 23 L HA -0.251 4.089 4.340 0.000 0.000 0.213 23 L C 2.171 179.129 176.870 0.147 0.000 1.072 23 L CA 1.760 56.658 54.840 0.097 0.000 0.755 23 L CB -0.799 41.300 42.059 0.068 0.000 0.889 23 L HN 0.140 nan 8.230 nan 0.000 0.432 24 Y N 0.183 120.580 120.300 0.161 0.000 2.114 24 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 24 Y C 2.502 178.544 175.900 0.238 0.000 1.165 24 Y CA 2.233 60.501 58.100 0.280 0.000 1.148 24 Y CB -0.092 38.631 38.460 0.439 0.000 0.972 24 Y HN 0.169 nan 8.280 nan 0.000 0.504 25 K N -0.319 120.284 120.400 0.338 0.000 2.057 25 K HA -0.230 4.090 4.320 0.000 0.000 0.206 25 K C 2.185 178.811 176.600 0.043 0.000 1.050 25 K CA 1.670 58.082 56.287 0.208 0.000 0.935 25 K CB -0.232 32.382 32.500 0.190 0.000 0.715 25 K HN 0.428 nan 8.250 nan 0.000 0.439 26 Q N 0.947 120.754 119.800 0.011 0.000 2.045 26 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 26 Q C 1.852 177.747 176.000 -0.175 0.000 0.991 26 Q CA 1.977 57.745 55.803 -0.059 0.000 0.851 26 Q CB 0.043 28.753 28.738 -0.047 0.000 0.911 26 Q HN 0.205 nan 8.270 nan 0.000 0.418 27 K N -0.886 119.328 120.400 -0.309 0.000 2.148 27 K HA -0.099 4.221 4.320 0.000 0.000 0.204 27 K C -0.149 175.849 176.600 -1.004 0.000 1.050 27 K CA 0.776 56.653 56.287 -0.683 0.000 0.942 27 K CB 0.255 32.218 32.500 -0.896 0.000 0.724 27 K HN 0.206 nan 8.250 nan 0.000 0.446 28 Y N 0.636 120.781 120.300 -0.259 0.000 2.787 28 Y HA 0.292 4.842 4.550 0.000 0.000 0.352 28 Y C -2.582 173.262 175.900 -0.094 0.000 1.027 28 Y CA -3.298 54.664 58.100 -0.231 0.000 1.219 28 Y CB 0.509 38.708 38.460 -0.436 0.000 1.110 28 Y HN -0.056 nan 8.280 nan 0.000 0.614 29 P HA 0.232 nan 4.420 nan 0.000 0.272 29 P C 1.037 178.381 177.300 0.072 0.000 1.230 29 P CA 0.612 63.739 63.100 0.045 0.000 0.788 29 P CB 1.101 32.807 31.700 0.010 0.000 0.949 30 G N -0.239 108.603 108.800 0.070 0.000 2.184 30 G HA2 -0.205 3.755 3.960 0.000 0.000 0.264 30 G HA3 -0.205 3.755 3.960 0.000 0.000 0.264 30 G C -0.078 174.874 174.900 0.087 0.000 0.975 30 G CA 0.011 45.151 45.100 0.067 0.000 0.642 30 G HN 0.532 nan 8.290 nan 0.000 0.536 31 V N 1.256 121.247 119.914 0.129 0.000 2.364 31 V HA 0.388 4.508 4.120 0.000 0.000 0.272 31 V C 0.676 176.853 176.094 0.138 0.000 1.036 31 V CA -0.568 61.826 62.300 0.157 0.000 0.880 31 V CB 1.709 33.700 31.823 0.279 0.000 0.991 31 V HN 0.405 nan 8.190 nan 0.000 0.460 32 E N 4.437 124.686 120.200 0.082 0.000 2.166 32 E HA 0.219 4.569 4.350 0.000 0.000 0.279 32 E C -0.909 175.705 176.600 0.024 0.000 1.095 32 E CA -0.369 56.061 56.400 0.050 0.000 0.888 32 E CB 1.031 30.748 29.700 0.028 0.000 1.041 32 E HN 0.522 nan 8.360 nan 0.000 0.414 33 V N 6.896 126.818 119.914 0.013 0.000 2.385 33 V HA 0.170 4.290 4.120 0.000 0.000 0.269 33 V C 0.176 176.223 176.094 -0.078 0.000 1.043 33 V CA -0.457 61.798 62.300 -0.075 0.000 0.906 33 V CB 0.703 32.465 31.823 -0.101 0.000 0.995 33 V HN 0.575 nan 8.190 nan 0.000 0.467 34 I N 4.882 125.392 120.570 -0.101 0.000 2.301 34 I HA 0.231 4.402 4.170 0.000 0.000 0.292 34 I C 0.616 176.668 176.117 -0.109 0.000 1.046 34 I CA 0.160 61.414 61.300 -0.077 0.000 1.282 34 I CB 0.640 38.608 38.000 -0.053 0.000 1.409 34 I HN 0.490 nan 8.210 nan 0.000 0.484 35 N N 6.271 124.920 118.700 -0.086 0.000 2.663 35 N HA 0.279 5.020 4.740 0.000 0.000 0.250 35 N C -0.304 175.159 175.510 -0.078 0.000 1.129 35 N CA -0.278 52.718 53.050 -0.089 0.000 0.995 35 N CB 0.620 39.078 38.487 -0.047 0.000 1.324 35 N HN 0.626 nan 8.380 nan 0.000 0.512 36 A N 2.864 125.625 122.820 -0.098 0.000 2.922 36 A HA 0.275 4.595 4.320 0.000 0.000 0.298 36 A C 0.577 177.987 177.584 -0.290 0.000 1.588 36 A CA -0.608 51.350 52.037 -0.131 0.000 1.288 36 A CB -0.921 18.051 19.000 -0.048 0.000 1.130 36 A HN 0.596 nan 8.150 nan 0.000 0.557 37 T N -0.968 113.462 114.554 -0.208 0.000 2.909 37 T HA 0.552 4.903 4.350 0.000 0.000 0.289 37 T C -0.213 174.332 174.700 -0.260 0.000 1.005 37 T CA -0.605 61.356 62.100 -0.233 0.000 1.084 37 T CB 1.444 70.272 68.868 -0.067 0.000 0.975 37 T HN 0.285 nan 8.240 nan 0.000 0.509 38 V N 3.177 122.922 119.914 -0.282 0.000 2.350 38 V HA 0.319 4.439 4.120 0.000 0.000 0.285 38 V C 0.545 176.615 176.094 -0.041 0.000 1.014 38 V CA -0.891 61.314 62.300 -0.159 0.000 0.831 38 V CB 1.308 33.029 31.823 -0.170 0.000 1.000 38 V HN 1.136 nan 8.190 nan 0.000 0.433 39 T N 3.629 118.177 114.554 -0.010 0.000 2.888 39 T HA 0.534 4.884 4.350 0.000 0.000 0.301 39 T C 0.498 175.210 174.700 0.019 0.000 1.001 39 T CA 0.521 62.642 62.100 0.034 0.000 1.147 39 T CB 0.813 69.699 68.868 0.031 0.000 0.931 39 T HN 1.295 nan 8.240 nan 0.000 0.541 40 G N 1.625 110.452 108.800 0.045 0.000 1.980 40 G HA2 0.429 4.389 3.960 0.000 0.000 0.198 40 G HA3 0.429 4.389 3.960 0.000 0.000 0.198 40 G C -0.055 174.788 174.900 -0.095 0.000 1.587 40 G CA -0.627 44.466 45.100 -0.011 0.000 0.975 40 G HN 0.901 nan 8.290 nan 0.000 0.682 41 G N 0.497 109.358 108.800 0.101 0.000 2.391 41 G HA2 0.543 4.503 3.960 0.000 0.000 0.234 41 G HA3 0.543 4.503 3.960 0.000 0.000 0.234 41 G C 1.405 175.790 174.900 -0.858 0.000 1.284 41 G CA 1.543 46.681 45.100 0.062 0.000 0.873 41 G HN 2.468 nan 8.290 nan 0.000 0.549 42 A N 0.581 122.768 122.820 -1.055 0.000 2.829 42 A HA 0.132 4.452 4.320 0.000 0.000 0.267 42 A C 2.356 179.077 177.584 -1.439 0.000 1.370 42 A CA 1.951 53.303 52.037 -1.142 0.000 0.900 42 A CB -1.434 16.571 19.000 -1.659 0.000 1.044 42 A HN 3.041 nan 8.150 nan 0.000 0.691 43 G N -3.791 103.688 108.800 -2.202 0.000 2.155 43 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 43 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 43 G C 1.186 175.456 174.900 -1.050 0.000 0.983 43 G CA 1.062 44.681 45.100 -2.469 0.000 0.676 43 G HN 1.568 nan 8.290 nan 0.000 0.528 44 V N 0.739 120.222 119.914 -0.719 0.000 2.261 44 V HA -0.240 3.880 4.120 0.000 0.000 0.246 44 V C 2.670 178.608 176.094 -0.260 0.000 1.047 44 V CA 2.516 64.587 62.300 -0.383 0.000 1.015 44 V CB -0.468 31.215 31.823 -0.234 0.000 0.642 44 V HN 0.518 nan 8.190 nan 0.000 0.446 45 N N 0.754 119.320 118.700 -0.224 0.000 2.120 45 N HA -0.123 4.618 4.740 0.000 0.000 0.188 45 N C 1.879 177.342 175.510 -0.079 0.000 1.024 45 N CA 1.725 54.705 53.050 -0.117 0.000 0.852 45 N CB -0.648 37.792 38.487 -0.078 0.000 1.003 45 N HN 0.505 nan 8.380 nan 0.000 0.424 46 A N 1.414 124.165 122.820 -0.114 0.000 1.902 46 A HA -0.118 4.202 4.320 0.000 0.000 0.217 46 A C 2.277 179.951 177.584 0.149 0.000 1.181 46 A CA 1.153 53.236 52.037 0.075 0.000 0.623 46 A CB -0.482 18.598 19.000 0.134 0.000 0.818 46 A HN 0.195 nan 8.150 nan 0.000 0.443 47 R N -0.646 119.832 120.500 -0.037 0.000 2.094 47 R HA -0.206 4.134 4.340 0.000 0.000 0.239 47 R C 2.497 178.790 176.300 -0.012 0.000 1.137 47 R CA 1.617 57.693 56.100 -0.039 0.000 0.943 47 R CB -0.479 29.750 30.300 -0.119 0.000 0.850 47 R HN 0.535 nan 8.270 nan 0.000 0.433 48 A N 0.106 122.912 122.820 -0.023 0.000 1.877 48 A HA -0.128 4.192 4.320 0.000 0.000 0.216 48 A C 2.324 179.915 177.584 0.011 0.000 1.186 48 A CA 1.584 53.614 52.037 -0.012 0.000 0.620 48 A CB -0.602 18.384 19.000 -0.023 0.000 0.822 48 A HN 0.175 nan 8.150 nan 0.000 0.443 49 V N -0.291 119.654 119.914 0.053 0.000 2.343 49 V HA -0.233 3.887 4.120 0.000 0.000 0.247 49 V C 2.510 178.612 176.094 0.012 0.000 1.051 49 V CA 1.998 64.350 62.300 0.088 0.000 1.036 49 V CB -0.764 31.178 31.823 0.199 0.000 0.654 49 V HN 0.597 nan 8.190 nan 0.000 0.451 50 L N 0.266 121.449 121.223 -0.066 0.000 2.056 50 L HA -0.143 4.198 4.340 0.000 0.000 0.207 50 L C 2.411 179.105 176.870 -0.293 0.000 1.078 50 L CA 2.074 56.636 54.840 -0.463 0.000 0.749 50 L CB -0.803 40.846 42.059 -0.684 0.000 0.901 50 L HN 0.226 nan 8.230 nan 0.000 0.433 51 K N -1.115 119.257 120.400 -0.048 0.000 2.009 51 K HA -0.248 4.072 4.320 0.000 0.000 0.210 51 K C 2.153 178.761 176.600 0.013 0.000 1.049 51 K CA 2.120 58.480 56.287 0.122 0.000 0.929 51 K CB -0.456 32.113 32.500 0.115 0.000 0.714 51 K HN 0.555 nan 8.250 nan 0.000 0.440 52 T N -0.252 114.287 114.554 -0.025 0.000 2.833 52 T HA -0.110 4.240 4.350 0.000 0.000 0.269 52 T C 1.865 176.520 174.700 -0.076 0.000 1.054 52 T CA 1.090 63.171 62.100 -0.033 0.000 1.135 52 T CB -0.081 68.777 68.868 -0.018 0.000 0.869 52 T HN 0.291 nan 8.240 nan 0.000 0.466 53 R N -0.212 120.209 120.500 -0.133 0.000 2.070 53 R HA 0.021 4.361 4.340 0.000 0.000 0.233 53 R C 2.783 178.946 176.300 -0.229 0.000 1.137 53 R CA 1.739 57.733 56.100 -0.177 0.000 0.945 53 R CB -0.331 29.824 30.300 -0.241 0.000 0.845 53 R HN 0.391 nan 8.270 nan 0.000 0.430 54 M N 0.669 120.052 119.600 -0.361 0.000 2.080 54 M HA -0.151 4.329 4.480 0.000 0.000 0.260 54 M C 2.314 178.463 176.300 -0.252 0.000 1.068 54 M CA 1.635 56.646 55.300 -0.482 0.000 1.109 54 M CB -0.805 31.145 32.600 -1.084 0.000 1.342 54 M HN 0.174 nan 8.290 nan 0.000 0.405 55 L N -0.901 120.256 121.223 -0.110 0.000 2.456 55 L HA -0.054 4.286 4.340 0.000 0.000 0.224 55 L C 2.048 178.897 176.870 -0.035 0.000 1.148 55 L CA 0.632 55.464 54.840 -0.013 0.000 0.825 55 L CB -0.930 41.160 42.059 0.051 0.000 0.937 55 L HN 0.376 nan 8.230 nan 0.000 0.450 56 G N -1.235 107.527 108.800 -0.063 0.000 3.337 56 G HA2 0.317 4.277 3.960 0.000 0.000 0.246 56 G HA3 0.317 4.277 3.960 0.000 0.000 0.246 56 G C 1.158 176.024 174.900 -0.056 0.000 1.131 56 G CA 0.329 45.399 45.100 -0.050 0.000 0.773 56 G HN 0.397 nan 8.290 nan 0.000 0.544 57 G N 0.470 109.226 108.800 -0.075 0.000 2.176 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 57 G C 0.042 174.897 174.900 -0.076 0.000 1.024 57 G CA 0.408 45.466 45.100 -0.069 0.000 0.755 57 G HN 0.576 nan 8.290 nan 0.000 0.507 58 D N 0.279 120.616 120.400 -0.105 0.000 2.739 58 D HA 0.352 4.992 4.640 0.000 0.000 0.335 58 D C -1.775 174.443 176.300 -0.136 0.000 1.216 58 D CA -1.527 52.416 54.000 -0.095 0.000 0.808 58 D CB 1.098 41.854 40.800 -0.073 0.000 1.121 58 D HN 0.258 nan 8.370 nan 0.000 0.499 59 P HA 0.189 nan 4.420 nan 0.000 0.269 59 P C -2.467 174.770 177.300 -0.104 0.000 1.209 59 P CA -1.003 61.990 63.100 -0.178 0.000 0.776 59 P CB 0.443 32.064 31.700 -0.132 0.000 0.876 60 P HA 0.090 nan 4.420 nan 0.000 0.277 60 P C 0.328 177.642 177.300 0.024 0.000 1.276 60 P CA -0.053 63.045 63.100 -0.004 0.000 0.788 60 P CB 0.794 32.531 31.700 0.063 0.000 1.114 61 D N -1.557 118.849 120.400 0.010 0.000 2.178 61 D HA -0.025 4.615 4.640 0.000 0.000 0.202 61 D C 0.756 177.068 176.300 0.020 0.000 0.974 61 D CA 1.687 55.684 54.000 -0.004 0.000 0.841 61 D CB 0.142 40.910 40.800 -0.054 0.000 0.953 61 D HN 0.352 nan 8.370 nan 0.000 0.478 62 T N -1.037 113.545 114.554 0.047 0.000 2.885 62 T HA 0.462 4.812 4.350 0.000 0.000 0.322 62 T C -1.956 172.914 174.700 0.284 0.000 1.387 62 T CA -0.905 61.255 62.100 0.100 0.000 1.041 62 T CB 0.884 69.819 68.868 0.112 0.000 1.287 62 T HN -0.023 nan 8.240 nan 0.000 0.491 63 F N 1.439 121.553 119.950 0.274 0.000 2.578 63 F HA 0.656 5.183 4.527 0.000 0.000 0.311 63 F C -0.219 175.530 175.800 -0.084 0.000 1.094 63 F CA -1.271 56.853 58.000 0.207 0.000 0.923 63 F CB 1.519 40.522 39.000 0.005 0.000 1.230 63 F HN 0.615 nan 8.300 nan 0.000 0.450 64 Q N 2.600 122.263 119.800 -0.230 0.000 2.286 64 Q HA 0.452 4.792 4.340 0.000 0.000 0.290 64 Q C -1.550 174.258 176.000 -0.321 0.000 1.049 64 Q CA -0.018 55.218 55.803 -0.945 0.000 0.923 64 Q CB 1.095 29.055 28.738 -1.297 0.000 1.183 64 Q HN 0.892 nan 8.270 nan 0.000 0.383 65 V N 4.323 124.006 119.914 -0.384 0.000 2.969 65 V HA 0.275 4.395 4.120 0.000 0.000 0.304 65 V C -1.682 174.352 176.094 -0.100 0.000 1.192 65 V CA -0.684 61.583 62.300 -0.054 0.000 0.962 65 V CB 2.271 34.218 31.823 0.206 0.000 1.045 65 V HN 1.034 nan 8.190 nan 0.000 0.428 66 H N 3.943 123.086 119.070 0.122 0.000 2.722 66 H HA 0.641 5.197 4.556 0.000 0.000 0.328 66 H C 0.720 176.093 175.328 0.074 0.000 1.067 66 H CA 0.403 56.513 56.048 0.103 0.000 1.447 66 H CB 1.457 31.306 29.762 0.145 0.000 1.469 66 H HN 1.002 nan 8.280 nan 0.000 0.544 67 A N 3.382 126.322 122.820 0.199 0.000 2.511 67 A HA 0.446 4.766 4.320 0.000 0.000 0.242 67 A C 1.178 178.832 177.584 0.118 0.000 1.069 67 A CA 0.765 52.880 52.037 0.130 0.000 0.763 67 A CB -0.552 18.505 19.000 0.095 0.000 1.001 67 A HN 1.052 nan 8.150 nan 0.000 0.498 68 G N 1.018 109.872 108.800 0.089 0.000 2.408 68 G HA2 -0.078 3.883 3.960 0.000 0.000 0.204 68 G HA3 -0.078 3.883 3.960 0.000 0.000 0.204 68 G C 0.620 175.526 174.900 0.010 0.000 1.186 68 G CA 0.030 45.162 45.100 0.053 0.000 1.139 68 G HN 0.623 nan 8.290 nan 0.000 0.563 69 M N 0.976 120.559 119.600 -0.029 0.000 2.374 69 M HA 0.054 4.534 4.480 0.000 0.000 0.264 69 M C 2.114 178.366 176.300 -0.080 0.000 1.067 69 M CA 2.096 57.350 55.300 -0.075 0.000 1.103 69 M CB -1.226 31.317 32.600 -0.096 0.000 1.402 69 M HN 0.752 nan 8.290 nan 0.000 0.444 70 E N 0.498 120.681 120.200 -0.028 0.000 2.047 70 E HA -0.224 4.126 4.350 0.000 0.000 0.191 70 E C 2.041 178.630 176.600 -0.019 0.000 0.987 70 E CA 1.069 57.463 56.400 -0.010 0.000 0.799 70 E CB -0.056 29.701 29.700 0.095 0.000 0.752 70 E HN 0.319 nan 8.360 nan 0.000 0.449 71 L N 1.072 122.317 121.223 0.037 0.000 1.989 71 L HA -0.194 4.146 4.340 0.000 0.000 0.211 71 L C 2.207 179.034 176.870 -0.072 0.000 1.071 71 L CA 1.617 56.491 54.840 0.057 0.000 0.749 71 L CB -0.513 41.604 42.059 0.096 0.000 0.890 71 L HN 0.229 nan 8.230 nan 0.000 0.431 72 I N 0.126 120.603 120.570 -0.154 0.000 2.202 72 I HA -0.113 4.057 4.170 0.000 0.000 0.242 72 I C 2.448 178.308 176.117 -0.428 0.000 1.091 72 I CA 1.515 62.596 61.300 -0.366 0.000 1.368 72 I CB -2.259 35.486 38.000 -0.423 0.000 1.058 72 I HN 0.440 nan 8.210 nan 0.000 0.410 73 G N -0.846 107.763 108.800 -0.319 0.000 2.920 73 G HA2 -0.023 3.937 3.960 0.000 0.000 0.208 73 G HA3 -0.023 3.937 3.960 0.000 0.000 0.208 73 G C 1.385 176.091 174.900 -0.323 0.000 1.159 73 G CA 0.768 45.690 45.100 -0.298 0.000 0.784 73 G HN 0.351 nan 8.290 nan 0.000 0.535 74 T N -1.030 113.295 114.554 -0.382 0.000 3.499 74 T HA 0.051 4.401 4.350 0.000 0.000 0.227 74 T C 1.710 176.032 174.700 -0.630 0.000 0.946 74 T CA 0.103 61.813 62.100 -0.651 0.000 1.368 74 T CB -0.079 68.274 68.868 -0.858 0.000 1.227 74 T HN 0.408 nan 8.240 nan 0.000 0.398 75 W N 0.951 122.203 121.300 -0.081 0.000 2.812 75 W HA 0.233 4.893 4.660 0.000 0.000 0.263 75 W C 2.148 178.588 176.519 -0.132 0.000 1.284 75 W CA -0.280 57.034 57.345 -0.051 0.000 1.430 75 W CB -0.096 29.420 29.460 0.093 0.000 1.088 75 W HN 0.026 nan 8.180 nan 0.000 0.623 76 V N -0.223 119.634 119.914 -0.095 0.000 2.346 76 V HA -0.229 3.891 4.120 0.000 0.000 0.244 76 V C 1.855 177.730 176.094 -0.365 0.000 1.037 76 V CA 1.302 63.352 62.300 -0.416 0.000 1.029 76 V CB -0.916 30.463 31.823 -0.739 0.000 0.663 76 V HN -0.038 nan 8.190 nan 0.000 0.454 77 V N 0.555 120.277 119.914 -0.320 0.000 2.626 77 V HA -0.149 3.971 4.120 0.000 0.000 0.252 77 V C 2.389 178.425 176.094 -0.097 0.000 1.067 77 V CA 1.662 63.843 62.300 -0.199 0.000 1.081 77 V CB -0.879 30.814 31.823 -0.217 0.000 0.686 77 V HN 0.542 nan 8.190 nan 0.000 0.468 78 A N -0.209 122.570 122.820 -0.069 0.000 2.259 78 A HA 0.025 4.345 4.320 0.000 0.000 0.208 78 A C 0.984 178.606 177.584 0.063 0.000 1.201 78 A CA 0.232 52.284 52.037 0.025 0.000 0.824 78 A CB -0.552 18.516 19.000 0.114 0.000 0.838 78 A HN 0.629 nan 8.150 nan 0.000 0.485 79 N N -0.443 118.262 118.700 0.010 0.000 2.727 79 N HA -0.160 4.580 4.740 0.000 0.000 0.249 79 N C 0.290 175.847 175.510 0.079 0.000 1.048 79 N CA 0.907 53.972 53.050 0.025 0.000 0.714 79 N CB -0.563 37.952 38.487 0.046 0.000 0.959 79 N HN 0.568 nan 8.380 nan 0.000 0.544 80 R N -0.944 119.627 120.500 0.119 0.000 2.362 80 R HA 0.258 4.598 4.340 0.000 0.000 0.227 80 R C 0.526 176.907 176.300 0.134 0.000 0.905 80 R CA 0.241 56.416 56.100 0.126 0.000 1.067 80 R CB 0.376 30.765 30.300 0.147 0.000 1.078 80 R HN 0.208 nan 8.270 nan 0.000 0.516 81 M N 0.725 120.427 119.600 0.171 0.000 2.528 81 M HA 0.346 4.827 4.480 0.000 0.000 0.321 81 M C -0.008 176.519 176.300 0.379 0.000 1.153 81 M CA -0.827 54.625 55.300 0.254 0.000 0.951 81 M CB 1.879 34.659 32.600 0.301 0.000 1.705 81 M HN -0.127 nan 8.290 nan 0.000 0.451 82 E N 1.140 121.532 120.200 0.320 0.000 2.354 82 E HA 0.095 4.445 4.350 0.000 0.000 0.269 82 E C -0.787 175.985 176.600 0.287 0.000 1.036 82 E CA -0.412 56.160 56.400 0.288 0.000 0.876 82 E CB 0.951 30.747 29.700 0.161 0.000 1.009 82 E HN 0.389 nan 8.360 nan 0.000 0.416 83 D N 2.639 123.078 120.400 0.064 0.000 2.425 83 D HA -0.014 4.626 4.640 0.000 0.000 0.247 83 D C 0.205 176.373 176.300 -0.220 0.000 1.147 83 D CA 0.213 53.913 54.000 -0.499 0.000 0.879 83 D CB 0.709 41.178 40.800 -0.551 0.000 1.179 83 D HN 0.370 nan 8.370 nan 0.000 0.456 84 L N 2.804 123.886 121.223 -0.235 0.000 2.667 84 L HA 0.074 4.414 4.340 0.000 0.000 0.232 84 L C 2.112 179.015 176.870 0.056 0.000 1.138 84 L CA -0.268 54.595 54.840 0.038 0.000 0.921 84 L CB -0.052 42.174 42.059 0.279 0.000 1.180 84 L HN 0.294 nan 8.230 nan 0.000 0.487 85 S N 1.342 116.938 115.700 -0.175 0.000 2.372 85 S HA -0.308 4.162 4.470 0.000 0.000 0.227 85 S C 2.266 176.878 174.600 0.020 0.000 1.044 85 S CA 1.957 60.079 58.200 -0.131 0.000 1.050 85 S CB -0.137 62.949 63.200 -0.190 0.000 0.901 85 S HN 0.593 nan 8.310 nan 0.000 0.447 86 A N 0.795 123.616 122.820 0.001 0.000 1.930 86 A HA -0.003 4.317 4.320 0.000 0.000 0.217 86 A C 2.109 179.700 177.584 0.012 0.000 1.175 86 A CA 1.331 53.371 52.037 0.007 0.000 0.627 86 A CB -0.609 18.385 19.000 -0.009 0.000 0.815 86 A HN 0.419 nan 8.150 nan 0.000 0.443 87 L N -1.545 119.706 121.223 0.046 0.000 2.046 87 L HA -0.056 4.285 4.340 0.000 0.000 0.208 87 L C 2.127 178.911 176.870 -0.143 0.000 1.077 87 L CA 1.880 56.696 54.840 -0.040 0.000 0.747 87 L CB -0.779 41.301 42.059 0.035 0.000 0.896 87 L HN 0.325 nan 8.230 nan 0.000 0.432 88 F N -0.049 119.851 119.950 -0.084 0.000 2.126 88 F HA -0.204 4.323 4.527 0.000 0.000 0.299 88 F C 2.737 178.485 175.800 -0.086 0.000 1.096 88 F CA 1.766 59.785 58.000 0.031 0.000 1.255 88 F CB -0.602 38.541 39.000 0.237 0.000 0.997 88 F HN 0.130 nan 8.300 nan 0.000 0.479 89 R N 0.745 121.314 120.500 0.115 0.000 2.082 89 R HA -0.175 4.165 4.340 0.000 0.000 0.234 89 R C 2.084 178.334 176.300 -0.084 0.000 1.136 89 R CA 1.888 58.001 56.100 0.020 0.000 0.935 89 R CB -0.885 29.426 30.300 0.018 0.000 0.842 89 R HN 0.337 nan 8.270 nan 0.000 0.430 90 Q N -0.346 119.373 119.800 -0.134 0.000 2.152 90 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 90 Q C 1.524 177.354 176.000 -0.282 0.000 0.985 90 Q CA 1.629 57.325 55.803 -0.180 0.000 0.863 90 Q CB -0.003 28.626 28.738 -0.181 0.000 0.904 90 Q HN 0.406 nan 8.270 nan 0.000 0.422 91 E N -1.232 118.659 120.200 -0.514 0.000 2.447 91 E HA 0.054 4.404 4.350 0.000 0.000 0.195 91 E C 0.848 177.124 176.600 -0.541 0.000 1.028 91 E CA 0.683 56.626 56.400 -0.761 0.000 0.876 91 E CB 0.877 29.476 29.700 -1.834 0.000 0.885 91 E HN 0.470 nan 8.360 nan 0.000 0.500 92 G N 1.107 109.723 108.800 -0.307 0.000 2.171 92 G HA2 -0.185 3.775 3.960 0.000 0.000 0.238 92 G HA3 -0.185 3.775 3.960 0.000 0.000 0.238 92 G C 0.265 175.228 174.900 0.105 0.000 1.039 92 G CA 0.179 45.237 45.100 -0.070 0.000 0.759 92 G HN 0.162 nan 8.290 nan 0.000 0.501 93 W N -0.004 121.299 121.300 0.005 0.000 3.077 93 W HA 0.311 4.971 4.660 0.000 0.000 0.266 93 W C 2.356 179.021 176.519 0.244 0.000 1.300 93 W CA 0.641 57.990 57.345 0.006 0.000 1.586 93 W CB -0.683 28.659 29.460 -0.197 0.000 1.103 93 W HN 0.567 nan 8.180 nan 0.000 0.652 94 L N -0.148 121.351 121.223 0.459 0.000 2.131 94 L HA -0.056 4.284 4.340 0.000 0.000 0.210 94 L C 1.397 178.427 176.870 0.268 0.000 1.092 94 L CA 2.058 57.132 54.840 0.390 0.000 0.759 94 L CB -0.969 41.236 42.059 0.242 0.000 0.903 94 L HN -0.098 nan 8.230 nan 0.000 0.435 95 Q N -0.174 119.733 119.800 0.179 0.000 2.179 95 Q HA 0.389 4.729 4.340 0.000 0.000 0.213 95 Q C 1.774 177.793 176.000 0.033 0.000 0.833 95 Q CA 0.387 56.252 55.803 0.104 0.000 0.990 95 Q CB 0.717 29.495 28.738 0.066 0.000 1.132 95 Q HN 0.653 nan 8.270 nan 0.000 0.493 96 A N 0.167 122.970 122.820 -0.029 0.000 2.081 96 A HA 0.167 4.487 4.320 0.000 0.000 0.214 96 A C 0.221 177.476 177.584 -0.548 0.000 1.158 96 A CA 0.551 52.389 52.037 -0.332 0.000 0.724 96 A CB 0.273 18.969 19.000 -0.507 0.000 0.826 96 A HN 0.171 nan 8.150 nan 0.000 0.463 97 F N -0.660 119.347 119.950 0.093 0.000 2.538 97 F HA 0.515 5.042 4.527 0.000 0.000 0.325 97 F C -2.436 173.428 175.800 0.106 0.000 1.066 97 F CA -3.171 54.885 58.000 0.093 0.000 0.946 97 F CB 0.837 39.904 39.000 0.112 0.000 1.199 97 F HN -0.202 nan 8.300 nan 0.000 0.473 98 P HA 0.030 nan 4.420 nan 0.000 0.262 98 P C 0.366 177.773 177.300 0.179 0.000 1.182 98 P CA 0.105 63.319 63.100 0.191 0.000 0.761 98 P CB 0.610 32.441 31.700 0.219 0.000 0.795 99 K N 2.431 122.894 120.400 0.107 0.000 2.113 99 K HA -0.143 4.177 4.320 0.000 0.000 0.208 99 K C 2.178 178.834 176.600 0.095 0.000 1.047 99 K CA 1.889 58.234 56.287 0.098 0.000 0.928 99 K CB -0.719 31.814 32.500 0.056 0.000 0.716 99 K HN 0.635 nan 8.250 nan 0.000 0.446 100 G N 1.446 110.292 108.800 0.077 0.000 2.432 100 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 100 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 100 G C 1.419 176.399 174.900 0.133 0.000 1.135 100 G CA 0.340 45.491 45.100 0.085 0.000 0.767 100 G HN 0.147 nan 8.290 nan 0.000 0.550 101 L N 0.750 122.079 121.223 0.178 0.000 2.072 101 L HA 0.127 4.467 4.340 0.000 0.000 0.205 101 L C 2.519 179.460 176.870 0.118 0.000 1.079 101 L CA 1.018 55.962 54.840 0.173 0.000 0.752 101 L CB -0.331 41.860 42.059 0.220 0.000 0.906 101 L HN 0.060 nan 8.230 nan 0.000 0.436 102 I N 0.054 120.709 120.570 0.140 0.000 2.208 102 I HA -0.287 3.883 4.170 0.000 0.000 0.245 102 I C 2.093 178.254 176.117 0.074 0.000 1.097 102 I CA 1.290 62.654 61.300 0.106 0.000 1.363 102 I CB -1.390 36.696 38.000 0.143 0.000 1.051 102 I HN 0.315 nan 8.210 nan 0.000 0.413 103 D N 0.776 121.228 120.400 0.088 0.000 2.117 103 D HA -0.148 4.492 4.640 0.000 0.000 0.197 103 D C 2.434 178.796 176.300 0.103 0.000 0.987 103 D CA 0.908 54.961 54.000 0.088 0.000 0.829 103 D CB -0.298 40.552 40.800 0.082 0.000 0.961 103 D HN 0.292 nan 8.370 nan 0.000 0.460 104 L N 0.713 121.997 121.223 0.103 0.000 2.131 104 L HA -0.107 4.233 4.340 0.000 0.000 0.210 104 L C 2.224 179.163 176.870 0.114 0.000 1.092 104 L CA 0.843 55.745 54.840 0.104 0.000 0.759 104 L CB -0.330 41.791 42.059 0.104 0.000 0.903 104 L HN 0.148 nan 8.230 nan 0.000 0.435 105 I N -5.136 115.498 120.570 0.107 0.000 3.883 105 I HA 0.166 4.336 4.170 0.000 0.000 0.326 105 I C 0.427 176.668 176.117 0.206 0.000 1.283 105 I CA -0.154 61.225 61.300 0.133 0.000 1.161 105 I CB 0.231 38.268 38.000 0.062 0.000 1.012 105 I HN -0.084 nan 8.210 nan 0.000 0.421 106 S N 0.707 116.522 115.700 0.192 0.000 2.525 106 S HA 0.593 5.063 4.470 0.000 0.000 0.290 106 S C -1.219 173.636 174.600 0.425 0.000 1.152 106 S CA -0.300 58.041 58.200 0.236 0.000 1.072 106 S CB 1.433 64.685 63.200 0.087 0.000 1.027 106 S HN 0.377 nan 8.310 nan 0.000 0.500 107 Y N 1.667 122.211 120.300 0.407 0.000 2.436 107 Y HA 0.280 4.831 4.550 0.000 0.000 0.327 107 Y C -0.463 175.658 175.900 0.368 0.000 1.138 107 Y CA -0.879 57.408 58.100 0.312 0.000 1.042 107 Y CB 0.748 39.306 38.460 0.164 0.000 1.302 107 Y HN 0.632 nan 8.280 nan 0.000 0.439 108 K N 4.278 124.469 120.400 -0.349 0.000 3.035 108 K HA -0.220 4.100 4.320 0.000 0.000 0.262 108 K C 0.901 177.498 176.600 -0.005 0.000 1.024 108 K CA 1.381 57.504 56.287 -0.273 0.000 0.748 108 K CB -1.716 30.553 32.500 -0.386 0.000 1.247 108 K HN 1.689 nan 8.250 nan 0.000 0.482 109 G N -1.878 106.934 108.800 0.019 0.000 2.253 109 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 109 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 109 G C 0.508 175.384 174.900 -0.040 0.000 0.998 109 G CA 0.653 45.755 45.100 0.003 0.000 0.621 109 G HN 0.874 nan 8.290 nan 0.000 0.524 110 G N -0.468 108.342 108.800 0.017 0.000 2.504 110 G HA2 0.634 4.595 3.960 0.000 0.000 0.288 110 G HA3 0.634 4.595 3.960 0.000 0.000 0.288 110 G C -0.357 174.142 174.900 -0.669 0.000 1.182 110 G CA -0.649 44.174 45.100 -0.462 0.000 0.894 110 G HN 0.671 nan 8.290 nan 0.000 0.521 111 I N -0.181 119.784 120.570 -1.008 0.000 2.436 111 I HA 0.280 4.450 4.170 0.000 0.000 0.289 111 I C -0.544 175.113 176.117 -0.765 0.000 1.010 111 I CA -0.481 60.363 61.300 -0.761 0.000 1.098 111 I CB 2.191 39.692 38.000 -0.832 0.000 1.266 111 I HN 0.724 nan 8.210 nan 0.000 0.434 112 W N 3.875 125.151 121.300 -0.040 0.000 2.871 112 W HA 0.199 4.859 4.660 0.000 0.000 0.340 112 W C 0.751 177.311 176.519 0.067 0.000 1.058 112 W CA -0.159 57.211 57.345 0.042 0.000 1.633 112 W CB 0.699 30.196 29.460 0.063 0.000 1.067 112 W HN 0.526 nan 8.180 nan 0.000 0.554 113 S N -1.077 114.767 115.700 0.239 0.000 2.615 113 S HA 0.673 5.143 4.470 0.000 0.000 0.269 113 S C -1.254 173.498 174.600 0.253 0.000 1.161 113 S CA -0.951 57.375 58.200 0.210 0.000 0.817 113 S CB 1.938 65.212 63.200 0.125 0.000 1.131 113 S HN -0.244 nan 8.310 nan 0.000 0.467 114 V N 2.437 122.457 119.914 0.177 0.000 2.334 114 V HA 0.527 4.647 4.120 0.000 0.000 0.281 114 V C -2.552 173.463 176.094 -0.132 0.000 1.016 114 V CA -1.909 60.386 62.300 -0.008 0.000 0.832 114 V CB 1.067 32.838 31.823 -0.087 0.000 0.999 114 V HN 0.794 nan 8.190 nan 0.000 0.439 115 P HA 0.160 nan 4.420 nan 0.000 0.276 115 P C 0.424 177.614 177.300 -0.183 0.000 1.235 115 P CA 0.212 63.157 63.100 -0.260 0.000 0.772 115 P CB 1.861 33.336 31.700 -0.375 0.000 0.871 116 V N 2.108 122.009 119.914 -0.021 0.000 3.431 116 V HA 0.102 4.223 4.120 0.000 0.000 0.253 116 V C 0.256 176.354 176.094 0.008 0.000 1.184 116 V CA 1.163 63.479 62.300 0.026 0.000 1.104 116 V CB -0.424 31.492 31.823 0.155 0.000 0.799 116 V HN 0.790 nan 8.190 nan 0.000 0.462 117 N N -0.749 117.944 118.700 -0.012 0.000 3.106 117 N HA 0.342 5.082 4.740 0.000 0.000 0.253 117 N C -1.595 173.841 175.510 -0.122 0.000 1.506 117 N CA -0.664 52.340 53.050 -0.076 0.000 0.876 117 N CB 1.105 39.526 38.487 -0.110 0.000 1.452 117 N HN -0.128 nan 8.380 nan 0.000 0.542 118 I N 0.656 121.086 120.570 -0.233 0.000 2.499 118 I HA 0.312 4.482 4.170 0.000 0.000 0.288 118 I C -0.646 175.368 176.117 -0.172 0.000 1.048 118 I CA -0.273 60.857 61.300 -0.283 0.000 1.062 118 I CB 1.271 38.823 38.000 -0.747 0.000 1.238 118 I HN 0.569 nan 8.210 nan 0.000 0.426 119 H N 4.830 123.945 119.070 0.076 0.000 2.567 119 H HA 0.490 5.047 4.556 0.000 0.000 0.345 119 H C -0.510 174.897 175.328 0.132 0.000 1.169 119 H CA -0.594 55.544 56.048 0.150 0.000 1.227 119 H CB 2.696 32.641 29.762 0.306 0.000 1.607 119 H HN 0.445 nan 8.280 nan 0.000 0.534 120 R N 0.507 121.091 120.500 0.139 0.000 2.445 120 R HA 0.200 4.540 4.340 0.000 0.000 0.308 120 R C 0.697 176.899 176.300 -0.164 0.000 0.961 120 R CA -0.228 55.751 56.100 -0.203 0.000 0.862 120 R CB 1.170 31.061 30.300 -0.681 0.000 1.144 120 R HN 0.594 nan 8.270 nan 0.000 0.447 121 S N 2.639 118.269 115.700 -0.116 0.000 2.421 121 S HA -0.071 4.399 4.470 0.000 0.000 0.224 121 S C 0.594 175.189 174.600 -0.009 0.000 1.035 121 S CA 0.522 58.696 58.200 -0.044 0.000 0.953 121 S CB 0.039 63.194 63.200 -0.076 0.000 0.810 121 S HN 0.787 nan 8.310 nan 0.000 0.497 122 N N 2.241 120.859 118.700 -0.137 0.000 3.331 122 N HA 0.175 4.915 4.740 0.000 0.000 0.303 122 N C -0.982 174.429 175.510 -0.165 0.000 1.326 122 N CA -0.148 52.825 53.050 -0.127 0.000 1.207 122 N CB 0.370 38.754 38.487 -0.172 0.000 1.477 122 N HN 0.150 nan 8.380 nan 0.000 0.541 123 V N 1.192 121.014 119.914 -0.153 0.000 2.540 123 V HA 0.396 4.517 4.120 0.000 0.000 0.302 123 V C 0.005 175.859 176.094 -0.399 0.000 1.035 123 V CA -0.846 61.231 62.300 -0.372 0.000 0.873 123 V CB 1.985 33.437 31.823 -0.618 0.000 0.992 123 V HN 0.509 nan 8.190 nan 0.000 0.428 124 M N 5.083 124.455 119.600 -0.381 0.000 2.129 124 M HA 0.499 4.979 4.480 0.000 0.000 0.348 124 M C -1.784 174.440 176.300 -0.128 0.000 1.116 124 M CA -0.227 54.988 55.300 -0.141 0.000 1.022 124 M CB 0.927 33.511 32.600 -0.027 0.000 1.599 124 M HN 0.696 nan 8.290 nan 0.000 0.449 125 W N 5.863 127.384 121.300 0.367 0.000 2.551 125 W HA 0.608 5.268 4.660 0.000 0.000 0.330 125 W C -0.949 175.871 176.519 0.502 0.000 1.063 125 W CA -0.227 57.325 57.345 0.345 0.000 1.222 125 W CB 0.635 30.206 29.460 0.185 0.000 1.349 125 W HN 0.608 nan 8.180 nan 0.000 0.536 126 Y N -0.359 120.271 120.300 0.550 0.000 2.689 126 Y HA 0.742 5.292 4.550 0.000 0.000 0.333 126 Y C -1.856 174.254 175.900 0.351 0.000 1.208 126 Y CA -1.955 56.398 58.100 0.422 0.000 1.055 126 Y CB 0.625 39.360 38.460 0.458 0.000 1.304 126 Y HN 0.153 nan 8.280 nan 0.000 0.455 127 L N 3.340 124.783 121.223 0.367 0.000 2.280 127 L HA 0.533 4.873 4.340 0.000 0.000 0.287 127 L C -1.875 175.133 176.870 0.230 0.000 1.023 127 L CA -2.336 52.629 54.840 0.208 0.000 0.819 127 L CB 1.317 43.458 42.059 0.137 0.000 1.212 127 L HN 0.529 nan 8.230 nan 0.000 0.420 128 P HA -0.207 nan 4.420 nan 0.000 0.215 128 P C 1.363 178.698 177.300 0.059 0.000 1.157 128 P CA 1.762 64.966 63.100 0.174 0.000 0.874 128 P CB 0.339 32.074 31.700 0.058 0.000 0.790 129 A N -0.459 122.355 122.820 -0.009 0.000 1.978 129 A HA -0.220 4.100 4.320 0.000 0.000 0.220 129 A C 2.109 179.577 177.584 -0.193 0.000 1.170 129 A CA 1.647 53.636 52.037 -0.080 0.000 0.636 129 A CB -0.883 18.070 19.000 -0.079 0.000 0.810 129 A HN 0.059 nan 8.150 nan 0.000 0.448 130 K N -0.089 120.156 120.400 -0.257 0.000 2.031 130 K HA 0.037 4.357 4.320 0.000 0.000 0.205 130 K C 1.911 178.115 176.600 -0.661 0.000 1.049 130 K CA 1.072 56.951 56.287 -0.679 0.000 0.939 130 K CB -0.685 31.391 32.500 -0.706 0.000 0.717 130 K HN 0.563 nan 8.250 nan 0.000 0.438 131 L N 0.989 122.148 121.223 -0.107 0.000 2.131 131 L HA -0.148 4.192 4.340 0.000 0.000 0.210 131 L C 2.662 179.566 176.870 0.057 0.000 1.092 131 L CA 1.179 56.108 54.840 0.148 0.000 0.759 131 L CB -0.501 41.670 42.059 0.187 0.000 0.903 131 L HN 0.222 nan 8.230 nan 0.000 0.435 132 K N 0.708 121.092 120.400 -0.027 0.000 2.002 132 K HA -0.153 4.167 4.320 0.000 0.000 0.209 132 K C 2.111 178.671 176.600 -0.067 0.000 1.048 132 K CA 1.555 57.822 56.287 -0.032 0.000 0.930 132 K CB -0.375 32.099 32.500 -0.043 0.000 0.714 132 K HN 0.292 nan 8.250 nan 0.000 0.438 133 G N 0.314 108.999 108.800 -0.192 0.000 2.450 133 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 133 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 133 G C 0.887 175.717 174.900 -0.117 0.000 1.130 133 G CA 0.624 45.586 45.100 -0.231 0.000 0.760 133 G HN 0.395 nan 8.290 nan 0.000 0.557 134 W N 0.235 121.529 121.300 -0.010 0.000 3.139 134 W HA 0.334 4.994 4.660 0.000 0.000 0.260 134 W C 1.671 178.182 176.519 -0.013 0.000 1.312 134 W CA 0.035 57.369 57.345 -0.018 0.000 1.606 134 W CB -0.629 28.809 29.460 -0.037 0.000 1.118 134 W HN 0.389 nan 8.180 nan 0.000 0.675 135 G N 1.335 110.235 108.800 0.167 0.000 2.221 135 G HA2 -0.185 3.776 3.960 0.000 0.000 0.265 135 G HA3 -0.185 3.776 3.960 0.000 0.000 0.265 135 G C -0.170 174.790 174.900 0.099 0.000 1.041 135 G CA 0.402 45.564 45.100 0.103 0.000 0.807 135 G HN 0.288 nan 8.290 nan 0.000 0.502 136 V N -3.851 116.141 119.914 0.129 0.000 3.001 136 V HA 0.870 4.990 4.120 0.000 0.000 0.314 136 V C -0.079 176.062 176.094 0.078 0.000 1.099 136 V CA -1.881 60.479 62.300 0.101 0.000 0.989 136 V CB 2.081 33.980 31.823 0.126 0.000 1.040 136 V HN 0.151 nan 8.190 nan 0.000 0.434 137 N N 1.138 119.859 118.700 0.035 0.000 2.472 137 N HA 0.571 5.311 4.740 0.000 0.000 0.289 137 N C -2.875 172.597 175.510 -0.062 0.000 1.156 137 N CA -1.638 51.401 53.050 -0.019 0.000 0.940 137 N CB 1.034 39.496 38.487 -0.041 0.000 1.200 137 N HN 0.536 nan 8.380 nan 0.000 0.511 138 P HA 0.109 nan 4.420 nan 0.000 0.262 138 P C -2.334 174.794 177.300 -0.287 0.000 1.199 138 P CA -0.455 62.419 63.100 -0.376 0.000 0.763 138 P CB -0.278 31.062 31.700 -0.600 0.000 0.790 139 P HA 0.225 nan 4.420 nan 0.000 0.276 139 P C 0.265 177.391 177.300 -0.290 0.000 1.230 139 P CA -0.086 62.854 63.100 -0.267 0.000 0.776 139 P CB 1.254 32.809 31.700 -0.241 0.000 0.888 140 R N 0.508 120.873 120.500 -0.225 0.000 2.290 140 R HA 0.129 4.469 4.340 0.000 0.000 0.197 140 R C 0.785 176.923 176.300 -0.270 0.000 0.913 140 R CA 0.547 56.508 56.100 -0.231 0.000 1.040 140 R CB 0.303 30.512 30.300 -0.151 0.000 0.992 140 R HN 0.620 nan 8.270 nan 0.000 0.500 141 T N -4.750 109.655 114.554 -0.249 0.000 2.906 141 T HA 0.197 4.547 4.350 0.000 0.000 0.295 141 T C 0.302 174.867 174.700 -0.224 0.000 1.075 141 T CA -0.922 61.034 62.100 -0.239 0.000 1.005 141 T CB 1.204 70.020 68.868 -0.085 0.000 1.136 141 T HN 0.174 nan 8.240 nan 0.000 0.498 142 W N 0.407 121.688 121.300 -0.031 0.000 2.402 142 W HA 0.025 4.685 4.660 0.000 0.000 0.286 142 W C 1.732 178.298 176.519 0.079 0.000 1.221 142 W CA 0.517 57.858 57.345 -0.007 0.000 1.257 142 W CB -0.129 29.288 29.460 -0.071 0.000 1.120 142 W HN 0.745 nan 8.180 nan 0.000 0.551 143 D N 0.429 120.973 120.400 0.240 0.000 2.092 143 D HA -0.184 4.456 4.640 0.000 0.000 0.193 143 D C 1.807 178.184 176.300 0.129 0.000 0.994 143 D CA 1.566 55.663 54.000 0.160 0.000 0.828 143 D CB -0.409 40.448 40.800 0.096 0.000 0.963 143 D HN 0.143 nan 8.370 nan 0.000 0.450 144 K N -0.449 119.997 120.400 0.076 0.000 2.097 144 K HA -0.112 4.209 4.320 0.000 0.000 0.206 144 K C 2.100 178.732 176.600 0.054 0.000 1.049 144 K CA 0.497 56.804 56.287 0.033 0.000 0.933 144 K CB -0.275 32.209 32.500 -0.027 0.000 0.717 144 K HN 0.118 nan 8.250 nan 0.000 0.442 145 F N 1.831 121.747 119.950 -0.055 0.000 2.095 145 F HA -0.207 4.321 4.527 0.000 0.000 0.298 145 F C 1.729 177.578 175.800 0.081 0.000 1.104 145 F CA 1.390 59.364 58.000 -0.042 0.000 1.232 145 F CB -0.090 38.913 39.000 0.006 0.000 0.987 145 F HN -0.113 nan 8.300 nan 0.000 0.475 146 L N -0.182 121.237 121.223 0.326 0.000 2.056 146 L HA -0.165 4.175 4.340 0.000 0.000 0.207 146 L C 2.820 179.721 176.870 0.051 0.000 1.078 146 L CA 1.069 56.029 54.840 0.201 0.000 0.749 146 L CB -1.221 40.977 42.059 0.230 0.000 0.901 146 L HN 0.243 nan 8.230 nan 0.000 0.433 147 A N -0.339 122.508 122.820 0.045 0.000 1.877 147 A HA -0.202 4.118 4.320 0.000 0.000 0.216 147 A C 2.378 179.946 177.584 -0.027 0.000 1.186 147 A CA 2.377 54.420 52.037 0.011 0.000 0.620 147 A CB -0.976 18.034 19.000 0.018 0.000 0.822 147 A HN 0.366 nan 8.150 nan 0.000 0.443 148 T N -0.847 113.675 114.554 -0.053 0.000 2.788 148 T HA -0.177 4.173 4.350 0.000 0.000 0.268 148 T C 1.873 176.511 174.700 -0.104 0.000 1.044 148 T CA 1.550 63.612 62.100 -0.064 0.000 1.139 148 T CB -0.633 68.202 68.868 -0.055 0.000 0.867 148 T HN 0.574 nan 8.240 nan 0.000 0.454 149 C N 1.285 120.479 119.300 -0.177 0.000 2.440 149 C HA -0.022 4.438 4.460 0.000 0.000 0.278 149 C C 2.931 177.850 174.990 -0.118 0.000 1.295 149 C CA 0.281 59.189 59.018 -0.184 0.000 1.738 149 C CB -0.903 26.701 27.740 -0.226 0.000 1.987 149 C HN 0.489 nan 8.230 nan 0.000 0.492 150 Q N 0.498 120.255 119.800 -0.072 0.000 2.050 150 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 150 Q C 2.278 178.239 176.000 -0.064 0.000 0.980 150 Q CA 1.959 57.732 55.803 -0.051 0.000 0.840 150 Q CB -1.251 27.474 28.738 -0.022 0.000 0.898 150 Q HN 0.620 nan 8.270 nan 0.000 0.424 151 T N 1.830 116.347 114.554 -0.062 0.000 2.665 151 T HA -0.133 4.218 4.350 0.000 0.000 0.268 151 T C 2.028 176.663 174.700 -0.108 0.000 1.035 151 T CA 1.161 63.225 62.100 -0.061 0.000 1.151 151 T CB -0.302 68.543 68.868 -0.039 0.000 0.862 151 T HN 0.177 nan 8.240 nan 0.000 0.438 152 L N 0.245 121.365 121.223 -0.172 0.000 2.141 152 L HA -0.066 4.275 4.340 0.000 0.000 0.209 152 L C 2.634 179.339 176.870 -0.275 0.000 1.094 152 L CA 1.262 55.914 54.840 -0.314 0.000 0.763 152 L CB -0.409 41.374 42.059 -0.460 0.000 0.908 152 L HN 0.211 nan 8.230 nan 0.000 0.437 153 K N -0.427 119.864 120.400 -0.182 0.000 2.097 153 K HA -0.176 4.144 4.320 0.000 0.000 0.206 153 K C 2.138 178.678 176.600 -0.099 0.000 1.049 153 K CA 0.958 57.166 56.287 -0.132 0.000 0.933 153 K CB -0.081 32.366 32.500 -0.087 0.000 0.717 153 K HN 0.288 nan 8.250 nan 0.000 0.442 154 Q N 0.870 120.620 119.800 -0.083 0.000 2.234 154 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 154 Q C 1.212 177.180 176.000 -0.054 0.000 0.980 154 Q CA 1.260 57.030 55.803 -0.055 0.000 0.869 154 Q CB -0.023 28.692 28.738 -0.038 0.000 0.912 154 Q HN 0.308 nan 8.270 nan 0.000 0.436 155 K N -0.685 119.660 120.400 -0.092 0.000 2.417 155 K HA 0.166 4.486 4.320 0.000 0.000 0.196 155 K C 0.650 177.208 176.600 -0.070 0.000 1.023 155 K CA 0.513 56.760 56.287 -0.067 0.000 1.122 155 K CB 0.697 33.148 32.500 -0.082 0.000 0.850 155 K HN 0.322 nan 8.250 nan 0.000 0.521 156 G N 1.657 110.404 108.800 -0.088 0.000 2.157 156 G HA2 -0.223 3.738 3.960 0.000 0.000 0.239 156 G HA3 -0.223 3.738 3.960 0.000 0.000 0.239 156 G C -0.247 174.591 174.900 -0.103 0.000 0.982 156 G CA -0.389 44.673 45.100 -0.063 0.000 0.650 156 G HN 0.225 nan 8.290 nan 0.000 0.527 157 L N 2.164 123.261 121.223 -0.209 0.000 2.358 157 L HA 0.503 4.843 4.340 0.000 0.000 0.274 157 L C 1.712 178.473 176.870 -0.182 0.000 1.136 157 L CA 0.280 54.964 54.840 -0.260 0.000 0.970 157 L CB 0.225 41.947 42.059 -0.562 0.000 1.314 157 L HN 0.427 nan 8.230 nan 0.000 0.427 158 E N 2.905 123.043 120.200 -0.104 0.000 2.204 158 E HA -0.050 4.300 4.350 0.000 0.000 0.194 158 E C 0.377 176.942 176.600 -0.059 0.000 0.989 158 E CA 0.843 57.201 56.400 -0.069 0.000 0.824 158 E CB 0.177 29.854 29.700 -0.039 0.000 0.756 158 E HN 0.547 nan 8.360 nan 0.000 0.477 159 A N 1.560 124.343 122.820 -0.062 0.000 2.893 159 A HA 0.375 4.695 4.320 0.000 0.000 0.333 159 A C -2.247 175.310 177.584 -0.045 0.000 1.152 159 A CA -1.389 50.632 52.037 -0.027 0.000 0.782 159 A CB 1.069 20.072 19.000 0.006 0.000 1.108 159 A HN -0.041 nan 8.150 nan 0.000 0.469 160 P HA -0.087 nan 4.420 nan 0.000 0.218 160 P C 0.417 177.736 177.300 0.033 0.000 1.149 160 P CA 0.680 63.685 63.100 -0.158 0.000 0.817 160 P CB 0.168 31.744 31.700 -0.207 0.000 0.785 161 L N -0.219 121.122 121.223 0.197 0.000 2.265 161 L HA 0.546 4.886 4.340 0.000 0.000 0.288 161 L C -0.148 176.860 176.870 0.230 0.000 1.058 161 L CA -1.193 53.866 54.840 0.365 0.000 0.809 161 L CB 0.193 42.559 42.059 0.511 0.000 1.179 161 L HN -0.155 nan 8.230 nan 0.000 0.429 162 A N 5.512 128.473 122.820 0.236 0.000 2.401 162 A HA 0.598 4.918 4.320 0.000 0.000 0.259 162 A C -0.851 176.838 177.584 0.176 0.000 1.103 162 A CA -0.269 51.874 52.037 0.176 0.000 0.789 162 A CB 0.402 19.507 19.000 0.175 0.000 1.035 162 A HN 0.766 nan 8.150 nan 0.000 0.491 163 L N 1.919 123.213 121.223 0.120 0.000 2.465 163 L HA 0.820 5.160 4.340 0.000 0.000 0.257 163 L C 0.266 177.162 176.870 0.044 0.000 0.988 163 L CA 0.388 55.286 54.840 0.096 0.000 0.827 163 L CB 2.017 44.137 42.059 0.103 0.000 1.397 163 L HN 0.897 nan 8.230 nan 0.000 0.410 164 G N 1.033 109.831 108.800 -0.004 0.000 3.212 164 G HA2 0.461 4.421 3.960 0.000 0.000 0.188 164 G HA3 0.461 4.421 3.960 0.000 0.000 0.188 164 G C -0.908 173.946 174.900 -0.076 0.000 1.254 164 G CA -0.164 44.906 45.100 -0.050 0.000 0.957 164 G HN 0.826 nan 8.290 nan 0.000 0.596 165 E N -0.044 120.086 120.200 -0.117 0.000 2.478 165 E HA -0.081 4.270 4.350 0.000 0.000 0.262 165 E C 1.082 177.619 176.600 -0.105 0.000 1.243 165 E CA 0.062 56.412 56.400 -0.082 0.000 1.039 165 E CB 0.506 30.186 29.700 -0.032 0.000 0.983 165 E HN 0.477 nan 8.360 nan 0.000 0.479 166 N N 1.365 120.072 118.700 0.012 0.000 2.049 166 N HA -0.241 4.499 4.740 0.000 0.000 0.198 166 N C 1.702 177.296 175.510 0.138 0.000 1.030 166 N CA 2.475 55.576 53.050 0.085 0.000 0.870 166 N CB -0.392 38.158 38.487 0.106 0.000 1.045 166 N HN 0.879 nan 8.380 nan 0.000 0.434 167 W N 1.501 122.882 121.300 0.134 0.000 2.374 167 W HA -0.103 4.558 4.660 0.000 0.000 0.288 167 W C 1.817 178.491 176.519 0.258 0.000 1.218 167 W CA 1.610 59.049 57.345 0.155 0.000 1.245 167 W CB -1.297 28.216 29.460 0.090 0.000 1.126 167 W HN 0.117 nan 8.180 nan 0.000 0.545 168 T N -0.469 113.740 114.554 -0.576 0.000 2.995 168 T HA -0.166 4.184 4.350 0.000 0.000 0.269 168 T C 1.714 176.469 174.700 0.092 0.000 1.091 168 T CA 1.627 63.479 62.100 -0.414 0.000 1.128 168 T CB -0.428 68.086 68.868 -0.589 0.000 0.891 168 T HN 0.345 nan 8.240 nan 0.000 0.492 169 Q N 0.751 120.647 119.800 0.159 0.000 2.083 169 Q HA -0.036 4.305 4.340 0.000 0.000 0.198 169 Q C 2.725 178.984 176.000 0.431 0.000 0.969 169 Q CA 1.413 57.428 55.803 0.353 0.000 0.838 169 Q CB -0.221 28.718 28.738 0.335 0.000 0.900 169 Q HN 0.659 nan 8.270 nan 0.000 0.436 170 Q N -0.215 119.804 119.800 0.366 0.000 2.096 170 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 170 Q C 1.898 178.179 176.000 0.468 0.000 0.982 170 Q CA 1.641 57.700 55.803 0.427 0.000 0.850 170 Q CB -0.263 28.755 28.738 0.466 0.000 0.901 170 Q HN 0.505 nan 8.270 nan 0.000 0.422 171 H N 0.450 119.757 119.070 0.394 0.000 2.319 171 H HA -0.172 4.384 4.556 0.000 0.000 0.299 171 H C 1.992 177.500 175.328 0.300 0.000 1.092 171 H CA 1.575 57.866 56.048 0.404 0.000 1.302 171 H CB -0.027 30.033 29.762 0.497 0.000 1.373 171 H HN 0.180 nan 8.280 nan 0.000 0.497 172 L N -0.376 121.131 121.223 0.474 0.000 2.042 172 L HA -0.155 4.185 4.340 0.000 0.000 0.210 172 L C 2.181 179.191 176.870 0.233 0.000 1.076 172 L CA 2.059 57.123 54.840 0.374 0.000 0.749 172 L CB -0.973 41.343 42.059 0.428 0.000 0.893 172 L HN 0.508 nan 8.230 nan 0.000 0.432 173 W N 1.307 122.583 121.300 -0.041 0.000 2.321 173 W HA -0.285 4.375 4.660 0.000 0.000 0.306 173 W C 2.511 178.863 176.519 -0.279 0.000 1.217 173 W CA 2.585 59.634 57.345 -0.493 0.000 1.257 173 W CB -0.161 28.817 29.460 -0.803 0.000 1.145 173 W HN 0.538 nan 8.180 nan 0.000 0.509 174 E N -1.083 119.143 120.200 0.043 0.000 2.204 174 E HA -0.158 4.192 4.350 0.000 0.000 0.194 174 E C 2.050 178.333 176.600 -0.529 0.000 0.989 174 E CA 1.572 57.841 56.400 -0.219 0.000 0.824 174 E CB -0.769 28.929 29.700 -0.003 0.000 0.756 174 E HN 0.118 nan 8.360 nan 0.000 0.477 175 S N 0.602 116.127 115.700 -0.291 0.000 2.355 175 S HA -0.095 4.375 4.470 0.000 0.000 0.222 175 S C 2.086 176.602 174.600 -0.140 0.000 1.031 175 S CA 1.125 59.217 58.200 -0.179 0.000 0.993 175 S CB -0.119 63.111 63.200 0.050 0.000 0.859 175 S HN 0.183 nan 8.310 nan 0.000 0.453 176 V N 2.060 121.805 119.914 -0.281 0.000 2.295 176 V HA -0.208 3.912 4.120 0.000 0.000 0.246 176 V C 2.630 178.420 176.094 -0.507 0.000 1.049 176 V CA 1.759 63.782 62.300 -0.462 0.000 1.024 176 V CB -1.233 30.160 31.823 -0.717 0.000 0.648 176 V HN 0.531 nan 8.190 nan 0.000 0.447 177 A N -0.082 122.240 122.820 -0.829 0.000 1.908 177 A HA -0.215 4.105 4.320 0.000 0.000 0.218 177 A C 2.179 179.539 177.584 -0.374 0.000 1.181 177 A CA 2.166 53.750 52.037 -0.756 0.000 0.627 177 A CB -0.630 17.678 19.000 -1.154 0.000 0.818 177 A HN 0.461 nan 8.150 nan 0.000 0.445 178 L N -0.290 120.648 121.223 -0.476 0.000 2.083 178 L HA -0.067 4.273 4.340 0.000 0.000 0.209 178 L C 2.608 179.377 176.870 -0.168 0.000 1.083 178 L CA 2.190 56.803 54.840 -0.378 0.000 0.752 178 L CB -0.730 40.981 42.059 -0.580 0.000 0.899 178 L HN 0.340 nan 8.230 nan 0.000 0.433 179 A N -1.398 121.360 122.820 -0.104 0.000 1.898 179 A HA -0.098 4.222 4.320 0.000 0.000 0.216 179 A C 2.231 179.819 177.584 0.006 0.000 1.181 179 A CA 1.822 53.866 52.037 0.012 0.000 0.620 179 A CB -0.915 18.227 19.000 0.238 0.000 0.819 179 A HN 0.290 nan 8.150 nan 0.000 0.442 180 V N -0.414 119.475 119.914 -0.042 0.000 2.488 180 V HA -0.117 4.003 4.120 0.000 0.000 0.246 180 V C 2.376 178.450 176.094 -0.033 0.000 1.046 180 V CA 1.649 63.925 62.300 -0.040 0.000 1.053 180 V CB -0.409 31.353 31.823 -0.102 0.000 0.679 180 V HN 0.529 nan 8.190 nan 0.000 0.458 181 L N -0.751 120.447 121.223 -0.042 0.000 2.253 181 L HA 0.463 4.803 4.340 0.000 0.000 0.205 181 L C 1.161 178.037 176.870 0.010 0.000 1.078 181 L CA 0.825 55.658 54.840 -0.011 0.000 0.805 181 L CB -0.262 41.805 42.059 0.013 0.000 0.963 181 L HN 0.523 nan 8.230 nan 0.000 0.459 182 G N -0.060 108.746 108.800 0.011 0.000 2.712 182 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 182 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 182 G C -2.264 172.683 174.900 0.077 0.000 1.321 182 G CA -0.361 44.753 45.100 0.023 0.000 0.813 182 G HN -0.024 nan 8.290 nan 0.000 0.599 183 P HA -0.052 nan 4.420 nan 0.000 0.217 183 P C 1.040 178.449 177.300 0.182 0.000 1.150 183 P CA 1.738 64.928 63.100 0.149 0.000 0.832 183 P CB 0.109 31.869 31.700 0.099 0.000 0.787 184 D N 0.062 120.522 120.400 0.100 0.000 2.097 184 D HA -0.136 4.504 4.640 0.000 0.000 0.195 184 D C 1.652 177.978 176.300 0.044 0.000 0.989 184 D CA 1.172 55.211 54.000 0.066 0.000 0.827 184 D CB -0.703 40.114 40.800 0.030 0.000 0.966 184 D HN 0.102 nan 8.370 nan 0.000 0.456 185 D N -0.396 120.026 120.400 0.037 0.000 2.234 185 D HA -0.090 4.550 4.640 0.000 0.000 0.205 185 D C 1.789 178.070 176.300 -0.030 0.000 0.962 185 D CA 0.161 54.147 54.000 -0.024 0.000 0.855 185 D CB -0.207 40.573 40.800 -0.032 0.000 0.951 185 D HN 0.370 nan 8.370 nan 0.000 0.500 186 W N 1.742 122.983 121.300 -0.098 0.000 2.355 186 W HA -0.200 4.460 4.660 0.000 0.000 0.309 186 W C 1.255 177.761 176.519 -0.021 0.000 1.206 186 W CA 0.855 58.163 57.345 -0.062 0.000 1.284 186 W CB -0.231 29.250 29.460 0.035 0.000 1.145 186 W HN -0.080 nan 8.180 nan 0.000 0.502 187 N N 1.058 119.778 118.700 0.032 0.000 2.223 187 N HA -0.183 4.557 4.740 0.000 0.000 0.185 187 N C 1.134 176.539 175.510 -0.174 0.000 1.016 187 N CA 1.519 54.560 53.050 -0.014 0.000 0.863 187 N CB -1.001 37.541 38.487 0.091 0.000 0.983 187 N HN 0.213 nan 8.380 nan 0.000 0.429 188 N N 0.752 119.318 118.700 -0.222 0.000 2.381 188 N HA -0.007 4.734 4.740 0.000 0.000 0.182 188 N C 1.705 176.930 175.510 -0.474 0.000 1.025 188 N CA 0.212 53.105 53.050 -0.262 0.000 0.888 188 N CB -0.170 38.202 38.487 -0.192 0.000 0.965 188 N HN 0.319 nan 8.380 nan 0.000 0.438 189 L N -1.242 119.476 121.223 -0.841 0.000 2.046 189 L HA -0.124 4.217 4.340 0.000 0.000 0.208 189 L C 1.643 177.835 176.870 -1.131 0.000 1.077 189 L CA 1.262 55.294 54.840 -1.348 0.000 0.747 189 L CB -0.332 40.376 42.059 -2.251 0.000 0.896 189 L HN 0.263 nan 8.230 nan 0.000 0.432 190 W N -0.183 120.870 121.300 -0.411 0.000 2.942 190 W HA -0.015 4.645 4.660 0.000 0.000 0.263 190 W C 1.971 178.362 176.519 -0.213 0.000 1.296 190 W CA 0.020 57.160 57.345 -0.342 0.000 1.504 190 W CB -0.229 28.997 29.460 -0.390 0.000 1.096 190 W HN 0.290 nan 8.180 nan 0.000 0.639 191 N N 0.084 118.751 118.700 -0.054 0.000 2.280 191 N HA 0.180 4.921 4.740 0.000 0.000 0.192 191 N C 1.400 176.866 175.510 -0.073 0.000 1.109 191 N CA 0.700 53.727 53.050 -0.038 0.000 0.855 191 N CB -0.014 38.456 38.487 -0.028 0.000 0.974 191 N HN 0.063 nan 8.380 nan 0.000 0.482 192 G N 0.363 109.079 108.800 -0.139 0.000 2.159 192 G HA2 -0.359 3.602 3.960 0.000 0.000 0.256 192 G HA3 -0.359 3.602 3.960 0.000 0.000 0.256 192 G C 0.829 175.657 174.900 -0.121 0.000 0.977 192 G CA 0.596 45.624 45.100 -0.120 0.000 0.652 192 G HN 0.472 nan 8.290 nan 0.000 0.531 193 K N -1.198 119.117 120.400 -0.141 0.000 2.305 193 K HA 0.304 4.624 4.320 0.000 0.000 0.199 193 K C 0.765 177.284 176.600 -0.135 0.000 1.047 193 K CA 0.547 56.767 56.287 -0.112 0.000 0.976 193 K CB 0.349 32.794 32.500 -0.093 0.000 0.765 193 K HN 0.370 nan 8.250 nan 0.000 0.474 194 L N 1.613 122.708 121.223 -0.214 0.000 2.325 194 L HA 0.259 4.599 4.340 0.000 0.000 0.281 194 L C -1.024 175.671 176.870 -0.291 0.000 1.004 194 L CA -0.676 54.026 54.840 -0.231 0.000 0.823 194 L CB 1.077 42.971 42.059 -0.276 0.000 1.236 194 L HN -0.234 nan 8.230 nan 0.000 0.415 195 K N 4.074 124.373 120.400 -0.167 0.000 2.202 195 K HA 0.156 4.476 4.320 0.000 0.000 0.264 195 K C 0.770 177.298 176.600 -0.119 0.000 1.010 195 K CA 0.020 56.253 56.287 -0.090 0.000 0.940 195 K CB 0.422 32.930 32.500 0.014 0.000 0.983 195 K HN 0.562 nan 8.250 nan 0.000 0.475 196 F N 0.576 120.523 119.950 -0.005 0.000 2.365 196 F HA -0.163 4.364 4.527 0.000 0.000 0.300 196 F C 2.178 178.057 175.800 0.131 0.000 1.090 196 F CA 1.341 59.398 58.000 0.096 0.000 1.408 196 F CB -0.362 38.740 39.000 0.169 0.000 1.060 196 F HN 0.553 nan 8.300 nan 0.000 0.534 197 T N -3.455 111.240 114.554 0.235 0.000 3.148 197 T HA -0.026 4.324 4.350 0.000 0.000 0.253 197 T C 0.350 175.111 174.700 0.102 0.000 1.134 197 T CA -0.147 62.046 62.100 0.154 0.000 1.051 197 T CB -0.653 68.281 68.868 0.109 0.000 0.959 197 T HN 0.085 nan 8.240 nan 0.000 0.525 198 D N 2.514 122.955 120.400 0.068 0.000 2.455 198 D HA 0.145 4.785 4.640 0.000 0.000 0.241 198 D C -1.424 174.912 176.300 0.060 0.000 1.138 198 D CA -1.790 52.231 54.000 0.035 0.000 0.877 198 D CB 1.169 41.961 40.800 -0.014 0.000 1.187 198 D HN -0.059 nan 8.370 nan 0.000 0.451 199 P HA -0.218 nan 4.420 nan 0.000 0.217 199 P C 0.659 177.997 177.300 0.064 0.000 1.148 199 P CA 1.560 64.698 63.100 0.065 0.000 0.834 199 P CB 0.161 31.889 31.700 0.047 0.000 0.783 200 K N -0.813 119.609 120.400 0.036 0.000 2.097 200 K HA -0.075 4.245 4.320 0.000 0.000 0.206 200 K C 2.105 178.724 176.600 0.031 0.000 1.049 200 K CA 1.575 57.875 56.287 0.022 0.000 0.933 200 K CB -0.530 31.966 32.500 -0.007 0.000 0.717 200 K HN 0.092 nan 8.250 nan 0.000 0.442 201 A N 0.820 123.669 122.820 0.048 0.000 1.975 201 A HA -0.033 4.288 4.320 0.000 0.000 0.215 201 A C 2.303 180.041 177.584 0.257 0.000 1.170 201 A CA 0.696 52.790 52.037 0.095 0.000 0.656 201 A CB -0.313 18.716 19.000 0.048 0.000 0.821 201 A HN 0.038 nan 8.150 nan 0.000 0.449 202 V N 0.350 120.421 119.914 0.262 0.000 2.343 202 V HA -0.269 3.851 4.120 0.000 0.000 0.247 202 V C 2.605 178.879 176.094 0.301 0.000 1.051 202 V CA 2.280 64.784 62.300 0.339 0.000 1.036 202 V CB -0.828 31.124 31.823 0.215 0.000 0.654 202 V HN 0.691 nan 8.190 nan 0.000 0.451 203 R N 0.376 120.979 120.500 0.173 0.000 2.127 203 R HA -0.180 4.160 4.340 0.000 0.000 0.238 203 R C 2.245 178.590 176.300 0.074 0.000 1.134 203 R CA 1.545 57.716 56.100 0.118 0.000 0.975 203 R CB -0.433 29.908 30.300 0.067 0.000 0.865 203 R HN 0.495 nan 8.270 nan 0.000 0.447 204 A N 0.088 122.917 122.820 0.015 0.000 1.940 204 A HA -0.189 4.132 4.320 0.000 0.000 0.219 204 A C 1.732 179.225 177.584 -0.152 0.000 1.176 204 A CA 1.422 53.342 52.037 -0.195 0.000 0.631 204 A CB -0.917 17.844 19.000 -0.399 0.000 0.814 204 A HN 0.609 nan 8.150 nan 0.000 0.446 205 W N -0.070 121.302 121.300 0.119 0.000 2.418 205 W HA 0.005 4.665 4.660 0.000 0.000 0.292 205 W C 2.315 178.912 176.519 0.130 0.000 1.213 205 W CA 0.939 58.335 57.345 0.085 0.000 1.283 205 W CB -0.098 29.362 29.460 -0.001 0.000 1.119 205 W HN 0.415 nan 8.180 nan 0.000 0.542 206 E N 0.130 120.534 120.200 0.339 0.000 2.031 206 E HA -0.215 4.135 4.350 0.000 0.000 0.193 206 E C 2.090 178.796 176.600 0.176 0.000 0.994 206 E CA 1.805 58.360 56.400 0.258 0.000 0.800 206 E CB -0.600 29.210 29.700 0.184 0.000 0.752 206 E HN 0.073 nan 8.360 nan 0.000 0.447 207 V N 1.176 121.139 119.914 0.082 0.000 2.295 207 V HA -0.247 3.873 4.120 0.000 0.000 0.246 207 V C 2.065 178.121 176.094 -0.063 0.000 1.049 207 V CA 1.772 64.056 62.300 -0.026 0.000 1.024 207 V CB -0.553 31.192 31.823 -0.129 0.000 0.648 207 V HN 0.233 nan 8.190 nan 0.000 0.447 208 F N 2.171 121.995 119.950 -0.210 0.000 2.120 208 F HA -0.156 4.371 4.527 0.000 0.000 0.300 208 F C 2.160 177.999 175.800 0.066 0.000 1.095 208 F CA 1.743 59.633 58.000 -0.184 0.000 1.249 208 F CB -0.930 37.976 39.000 -0.157 0.000 0.995 208 F HN 0.144 nan 8.300 nan 0.000 0.480 209 G N -0.098 108.841 108.800 0.232 0.000 2.422 209 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 209 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 209 G C 1.841 176.784 174.900 0.070 0.000 1.146 209 G CA 0.737 46.003 45.100 0.276 0.000 0.769 209 G HN 0.342 nan 8.290 nan 0.000 0.547 210 R N -0.302 120.233 120.500 0.059 0.000 2.073 210 R HA -0.024 4.316 4.340 0.000 0.000 0.234 210 R C 2.670 178.984 176.300 0.023 0.000 1.134 210 R CA 1.224 57.350 56.100 0.045 0.000 0.952 210 R CB -0.558 29.780 30.300 0.064 0.000 0.850 210 R HN 0.290 nan 8.270 nan 0.000 0.433 211 V N 1.528 121.399 119.914 -0.071 0.000 2.407 211 V HA -0.215 3.905 4.120 0.000 0.000 0.248 211 V C 2.279 178.333 176.094 -0.067 0.000 1.055 211 V CA 1.538 63.793 62.300 -0.074 0.000 1.049 211 V CB -0.434 31.133 31.823 -0.425 0.000 0.662 211 V HN 0.319 nan 8.190 nan 0.000 0.455 212 L N -0.189 120.903 121.223 -0.218 0.000 2.191 212 L HA -0.205 4.136 4.340 0.000 0.000 0.212 212 L C 2.100 178.947 176.870 -0.038 0.000 1.103 212 L CA 1.564 56.295 54.840 -0.182 0.000 0.769 212 L CB -0.572 41.334 42.059 -0.255 0.000 0.908 212 L HN 0.362 nan 8.230 nan 0.000 0.438 213 D N -1.187 119.208 120.400 -0.007 0.000 2.378 213 D HA -0.123 4.517 4.640 0.000 0.000 0.222 213 D C 1.734 178.062 176.300 0.046 0.000 0.980 213 D CA 0.625 54.636 54.000 0.020 0.000 0.907 213 D CB 0.045 40.861 40.800 0.027 0.000 0.899 213 D HN 0.330 nan 8.370 nan 0.000 0.527 214 C N 0.042 119.398 119.300 0.093 0.000 2.791 214 C HA 0.593 5.053 4.460 0.000 0.000 0.270 214 C C 1.172 176.235 174.990 0.120 0.000 1.257 214 C CA -0.681 58.412 59.018 0.125 0.000 1.699 214 C CB -1.209 26.687 27.740 0.258 0.000 1.904 214 C HN 0.281 nan 8.230 nan 0.000 0.603 215 A N 2.411 125.288 122.820 0.094 0.000 2.269 215 A HA 0.534 4.854 4.320 0.000 0.000 0.319 215 A C 0.130 177.746 177.584 0.053 0.000 1.110 215 A CA -0.437 51.654 52.037 0.090 0.000 0.847 215 A CB 0.340 19.386 19.000 0.077 0.000 1.161 215 A HN 0.595 nan 8.150 nan 0.000 0.497 216 N N 1.284 120.016 118.700 0.054 0.000 2.458 216 N HA 0.001 4.742 4.740 0.000 0.000 0.258 216 N C -0.010 175.516 175.510 0.026 0.000 1.219 216 N CA -0.238 52.833 53.050 0.034 0.000 0.902 216 N CB 0.852 39.361 38.487 0.037 0.000 1.076 216 N HN 0.511 nan 8.380 nan 0.000 0.455 217 K N 0.764 121.174 120.400 0.016 0.000 2.288 217 K HA -0.092 4.228 4.320 0.000 0.000 0.201 217 K C 0.547 177.153 176.600 0.010 0.000 1.048 217 K CA 0.822 57.115 56.287 0.010 0.000 0.956 217 K CB -0.226 32.276 32.500 0.003 0.000 0.746 217 K HN 0.747 nan 8.250 nan 0.000 0.461 218 D N 0.177 120.585 120.400 0.012 0.000 2.325 218 D HA 0.065 4.705 4.640 0.000 0.000 0.234 218 D C 1.236 177.544 176.300 0.013 0.000 1.122 218 D CA 0.146 54.152 54.000 0.010 0.000 0.850 218 D CB 0.082 40.888 40.800 0.009 0.000 0.921 218 D HN -0.050 nan 8.370 nan 0.000 0.513 219 A N 1.118 123.949 122.820 0.018 0.000 1.940 219 A HA -0.034 4.286 4.320 0.000 0.000 0.219 219 A C 2.423 180.013 177.584 0.010 0.000 1.176 219 A CA 1.922 53.970 52.037 0.019 0.000 0.631 219 A CB -0.841 18.178 19.000 0.032 0.000 0.814 219 A HN 0.396 nan 8.150 nan 0.000 0.446 220 A N -0.845 121.984 122.820 0.014 0.000 1.978 220 A HA 0.091 4.411 4.320 0.000 0.000 0.220 220 A C 2.100 179.691 177.584 0.011 0.000 1.170 220 A CA 1.828 53.874 52.037 0.015 0.000 0.636 220 A CB -0.951 18.059 19.000 0.017 0.000 0.810 220 A HN 0.900 nan 8.150 nan 0.000 0.448 221 G N -1.256 107.548 108.800 0.007 0.000 3.337 221 G HA2 0.452 4.412 3.960 0.000 0.000 0.246 221 G HA3 0.452 4.412 3.960 0.000 0.000 0.246 221 G C 0.195 175.095 174.900 0.001 0.000 1.131 221 G CA -0.335 44.769 45.100 0.007 0.000 0.773 221 G HN 0.334 nan 8.290 nan 0.000 0.544 222 L N 1.747 122.966 121.223 -0.007 0.000 2.325 222 L HA 0.438 4.778 4.340 0.000 0.000 0.278 222 L C 0.822 177.677 176.870 -0.026 0.000 1.023 222 L CA -0.869 53.959 54.840 -0.019 0.000 0.811 222 L CB 1.854 43.902 42.059 -0.018 0.000 1.249 222 L HN 0.150 nan 8.230 nan 0.000 0.431 223 S N 1.384 117.059 115.700 -0.043 0.000 2.600 223 S HA 0.048 4.519 4.470 0.000 0.000 0.265 223 S C 1.183 175.748 174.600 -0.058 0.000 1.325 223 S CA -0.692 57.484 58.200 -0.041 0.000 1.002 223 S CB 0.592 63.703 63.200 -0.149 0.000 0.921 223 S HN 0.877 nan 8.310 nan 0.000 0.554 224 W N 0.958 122.267 121.300 0.015 0.000 2.363 224 W HA -0.173 4.487 4.660 0.000 0.000 0.296 224 W C 1.201 177.687 176.519 -0.055 0.000 1.212 224 W CA 1.183 58.520 57.345 -0.014 0.000 1.260 224 W CB -1.263 28.325 29.460 0.214 0.000 1.131 224 W HN 0.660 nan 8.180 nan 0.000 0.530 225 Q N 1.137 120.329 119.800 -1.013 0.000 2.084 225 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 225 Q C 2.421 178.141 176.000 -0.467 0.000 0.978 225 Q CA 2.477 57.569 55.803 -1.185 0.000 0.844 225 Q CB -0.735 27.056 28.738 -1.579 0.000 0.898 225 Q HN 0.463 nan 8.270 nan 0.000 0.426 226 Q N -0.359 119.260 119.800 -0.301 0.000 2.167 226 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 226 Q C 2.039 178.018 176.000 -0.035 0.000 0.970 226 Q CA 1.169 56.900 55.803 -0.121 0.000 0.855 226 Q CB -0.170 28.514 28.738 -0.091 0.000 0.911 226 Q HN 0.443 nan 8.270 nan 0.000 0.438 227 A N 0.207 123.020 122.820 -0.013 0.000 1.898 227 A HA -0.115 4.205 4.320 0.000 0.000 0.216 227 A C 2.305 179.945 177.584 0.093 0.000 1.181 227 A CA 1.095 53.165 52.037 0.055 0.000 0.620 227 A CB -0.617 18.429 19.000 0.077 0.000 0.819 227 A HN 0.199 nan 8.150 nan 0.000 0.442 228 V N 0.945 120.914 119.914 0.091 0.000 2.287 228 V HA -0.289 3.831 4.120 0.000 0.000 0.248 228 V C 2.168 178.339 176.094 0.128 0.000 1.053 228 V CA 2.367 64.739 62.300 0.121 0.000 1.027 228 V CB -0.909 31.002 31.823 0.146 0.000 0.646 228 V HN 0.501 nan 8.190 nan 0.000 0.447 229 D N -0.145 120.326 120.400 0.118 0.000 2.158 229 D HA -0.182 4.458 4.640 0.000 0.000 0.197 229 D C 2.374 178.726 176.300 0.088 0.000 0.995 229 D CA 1.266 55.332 54.000 0.110 0.000 0.846 229 D CB -0.307 40.541 40.800 0.081 0.000 0.941 229 D HN 0.429 nan 8.370 nan 0.000 0.456 230 R N 0.207 120.757 120.500 0.083 0.000 2.105 230 R HA -0.085 4.255 4.340 0.000 0.000 0.239 230 R C 2.380 178.749 176.300 0.115 0.000 1.135 230 R CA 0.756 56.908 56.100 0.088 0.000 0.967 230 R CB -0.311 30.038 30.300 0.081 0.000 0.861 230 R HN 0.124 nan 8.270 nan 0.000 0.442 231 V N 0.271 120.268 119.914 0.139 0.000 2.379 231 V HA -0.172 3.948 4.120 0.000 0.000 0.245 231 V C 2.305 178.492 176.094 0.155 0.000 1.044 231 V CA 1.375 63.779 62.300 0.174 0.000 1.036 231 V CB -0.252 31.706 31.823 0.225 0.000 0.664 231 V HN 0.110 nan 8.190 nan 0.000 0.453 232 V N -0.228 119.758 119.914 0.120 0.000 2.469 232 V HA -0.303 3.817 4.120 0.000 0.000 0.251 232 V C 2.229 178.369 176.094 0.077 0.000 1.064 232 V CA 1.986 64.338 62.300 0.088 0.000 1.066 232 V CB -0.652 31.201 31.823 0.050 0.000 0.667 232 V HN 0.616 nan 8.190 nan 0.000 0.461 233 Q N -0.818 119.032 119.800 0.083 0.000 2.360 233 Q HA 0.283 4.623 4.340 0.000 0.000 0.202 233 Q C 1.568 177.625 176.000 0.095 0.000 0.915 233 Q CA 0.569 56.415 55.803 0.072 0.000 0.943 233 Q CB 0.776 29.552 28.738 0.063 0.000 1.064 233 Q HN 0.714 nan 8.270 nan 0.000 0.511 234 G N 1.528 110.412 108.800 0.139 0.000 2.136 234 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 234 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 234 G C 0.601 175.653 174.900 0.253 0.000 0.989 234 G CA 0.437 45.673 45.100 0.227 0.000 0.682 234 G HN 0.315 nan 8.290 nan 0.000 0.522 235 K N -0.258 120.235 120.400 0.155 0.000 2.393 235 K HA 0.579 4.899 4.320 0.000 0.000 0.193 235 K C 1.022 177.657 176.600 0.058 0.000 1.026 235 K CA 0.834 57.179 56.287 0.096 0.000 1.064 235 K CB 0.716 33.258 32.500 0.069 0.000 0.833 235 K HN 0.747 nan 8.250 nan 0.000 0.521 236 A N -0.069 122.802 122.820 0.085 0.000 2.569 236 A HA 0.716 5.036 4.320 0.000 0.000 0.290 236 A C -0.163 177.435 177.584 0.023 0.000 1.136 236 A CA -0.360 51.688 52.037 0.018 0.000 0.710 236 A CB 1.343 20.390 19.000 0.078 0.000 1.303 236 A HN 0.002 nan 8.150 nan 0.000 0.413 237 A N -0.537 122.157 122.820 -0.210 0.000 2.035 237 A HA 0.674 4.994 4.320 0.000 0.000 0.208 237 A C -0.065 177.253 177.584 -0.443 0.000 1.206 237 A CA 0.787 52.568 52.037 -0.427 0.000 0.773 237 A CB 0.020 18.350 19.000 -1.117 0.000 0.878 237 A HN 0.758 nan 8.150 nan 0.000 0.469 238 F N -1.238 118.889 119.950 0.296 0.000 2.599 238 F HA 0.616 5.143 4.527 0.000 0.000 0.311 238 F C -0.426 175.597 175.800 0.372 0.000 1.076 238 F CA -1.634 56.595 58.000 0.383 0.000 0.937 238 F CB 1.470 40.738 39.000 0.447 0.000 1.282 238 F HN 0.038 nan 8.300 nan 0.000 0.460 239 N N 1.054 120.119 118.700 0.608 0.000 2.336 239 N HA 0.520 5.261 4.740 0.000 0.000 0.290 239 N C -1.953 173.859 175.510 0.503 0.000 1.058 239 N CA -0.420 52.920 53.050 0.485 0.000 0.865 239 N CB 1.424 40.153 38.487 0.403 0.000 1.581 239 N HN 0.435 nan 8.380 nan 0.000 0.480 240 I N 3.294 124.097 120.570 0.389 0.000 2.291 240 I HA 0.462 4.632 4.170 0.000 0.000 0.290 240 I C -0.257 176.045 176.117 0.307 0.000 1.050 240 I CA -0.316 61.188 61.300 0.339 0.000 1.245 240 I CB 0.186 38.380 38.000 0.323 0.000 1.405 240 I HN 0.638 nan 8.210 nan 0.000 0.478 241 M N 4.810 124.598 119.600 0.314 0.000 2.603 241 M HA 0.628 5.108 4.480 0.000 0.000 0.275 241 M C -0.395 175.847 176.300 -0.096 0.000 1.226 241 M CA -0.391 54.877 55.300 -0.054 0.000 0.870 241 M CB 1.973 34.536 32.600 -0.061 0.000 1.716 241 M HN 0.483 nan 8.290 nan 0.000 0.482 242 G N 0.699 108.970 108.800 -0.883 0.000 2.636 242 G HA2 0.329 4.290 3.960 0.000 0.000 0.246 242 G HA3 0.329 4.290 3.960 0.000 0.000 0.246 242 G C -0.095 173.958 174.900 -1.411 0.000 1.216 242 G CA 0.073 44.255 45.100 -1.531 0.000 0.854 242 G HN 0.899 nan 8.290 nan 0.000 0.572 243 D N -1.437 118.543 120.400 -0.701 0.000 2.336 243 D HA -0.077 4.563 4.640 0.000 0.000 0.229 243 D C 1.618 177.801 176.300 -0.196 0.000 1.061 243 D CA 0.103 53.965 54.000 -0.231 0.000 0.875 243 D CB -0.450 40.392 40.800 0.069 0.000 0.904 243 D HN 0.723 nan 8.370 nan 0.000 0.525 244 W N 0.613 121.789 121.300 -0.207 0.000 2.387 244 W HA 0.059 4.719 4.660 0.000 0.000 0.272 244 W C 1.981 178.332 176.519 -0.279 0.000 1.224 244 W CA 0.803 58.000 57.345 -0.246 0.000 1.210 244 W CB -0.816 28.298 29.460 -0.576 0.000 1.125 244 W HN 0.047 nan 8.180 nan 0.000 0.572 245 A N 1.592 124.030 122.820 -0.637 0.000 1.972 245 A HA 0.050 4.370 4.320 0.000 0.000 0.219 245 A C 2.303 179.453 177.584 -0.723 0.000 1.169 245 A CA 2.475 54.183 52.037 -0.549 0.000 0.635 245 A CB -1.214 17.079 19.000 -1.177 0.000 0.810 245 A HN 0.423 nan 8.150 nan 0.000 0.446 246 A N -0.320 121.947 122.820 -0.921 0.000 1.877 246 A HA 0.108 4.429 4.320 0.000 0.000 0.216 246 A C 2.438 179.898 177.584 -0.206 0.000 1.186 246 A CA 1.934 53.596 52.037 -0.625 0.000 0.620 246 A CB -1.450 17.209 19.000 -0.568 0.000 0.822 246 A HN 0.739 nan 8.150 nan 0.000 0.443 247 G N -1.638 107.134 108.800 -0.046 0.000 2.440 247 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 247 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 247 G C 1.549 176.519 174.900 0.117 0.000 1.154 247 G CA 1.377 46.526 45.100 0.083 0.000 0.767 247 G HN 0.587 nan 8.290 nan 0.000 0.552 248 Y N 1.009 121.332 120.300 0.039 0.000 2.114 248 Y HA -0.037 4.513 4.550 0.000 0.000 0.284 248 Y C 2.822 178.681 175.900 -0.068 0.000 1.143 248 Y CA 1.800 59.931 58.100 0.051 0.000 1.135 248 Y CB -0.278 38.279 38.460 0.163 0.000 0.980 248 Y HN 0.160 nan 8.280 nan 0.000 0.499 249 M N -0.442 118.965 119.600 -0.321 0.000 2.296 249 M HA -0.133 4.347 4.480 0.000 0.000 0.265 249 M C 1.931 178.109 176.300 -0.204 0.000 1.064 249 M CA 1.977 56.993 55.300 -0.474 0.000 1.109 249 M CB -0.369 31.747 32.600 -0.808 0.000 1.396 249 M HN 0.524 nan 8.290 nan 0.000 0.430 250 T N -3.682 110.834 114.554 -0.064 0.000 2.898 250 T HA 0.017 4.367 4.350 0.000 0.000 0.241 250 T C 1.741 176.450 174.700 0.015 0.000 1.024 250 T CA 1.270 63.412 62.100 0.070 0.000 1.174 250 T CB -0.715 68.252 68.868 0.166 0.000 0.873 250 T HN 0.129 nan 8.240 nan 0.000 0.422 251 T N 1.776 116.339 114.554 0.015 0.000 2.788 251 T HA -0.028 4.322 4.350 0.000 0.000 0.268 251 T C 2.039 176.733 174.700 -0.009 0.000 1.044 251 T CA 1.852 63.963 62.100 0.017 0.000 1.139 251 T CB -0.616 68.277 68.868 0.042 0.000 0.867 251 T HN 0.491 nan 8.240 nan 0.000 0.454 252 T N 1.309 115.828 114.554 -0.058 0.000 2.988 252 T HA 0.287 4.637 4.350 0.000 0.000 0.240 252 T C 1.769 176.366 174.700 -0.172 0.000 1.014 252 T CA 0.317 62.362 62.100 -0.092 0.000 1.155 252 T CB -0.075 68.764 68.868 -0.049 0.000 0.872 252 T HN 0.189 nan 8.240 nan 0.000 0.440 253 L N 0.696 121.739 121.223 -0.301 0.000 2.558 253 L HA 0.192 4.532 4.340 0.000 0.000 0.225 253 L C 0.342 177.148 176.870 -0.106 0.000 1.128 253 L CA 0.136 54.828 54.840 -0.247 0.000 0.868 253 L CB -0.167 41.661 42.059 -0.384 0.000 1.006 253 L HN 0.141 nan 8.230 nan 0.000 0.454 254 K N 0.211 120.575 120.400 -0.060 0.000 3.069 254 K HA -0.166 4.154 4.320 0.000 0.000 0.267 254 K C -0.273 176.354 176.600 0.045 0.000 1.082 254 K CA 0.742 57.032 56.287 0.004 0.000 0.782 254 K CB -2.592 29.907 32.500 -0.002 0.000 1.230 254 K HN 0.343 nan 8.250 nan 0.000 0.488 255 L N 0.591 121.868 121.223 0.089 0.000 2.371 255 L HA 0.230 4.571 4.340 0.000 0.000 0.272 255 L C 0.995 178.018 176.870 0.255 0.000 1.124 255 L CA -0.544 54.412 54.840 0.193 0.000 0.816 255 L CB 0.661 42.908 42.059 0.312 0.000 1.129 255 L HN 0.038 nan 8.230 nan 0.000 0.448 256 K N 4.533 125.016 120.400 0.137 0.000 2.312 256 K HA 0.262 4.582 4.320 0.000 0.000 0.287 256 K C -2.370 174.149 176.600 -0.134 0.000 1.062 256 K CA -1.451 54.865 56.287 0.048 0.000 0.934 256 K CB 0.871 33.378 32.500 0.012 0.000 1.027 256 K HN 0.152 nan 8.250 nan 0.000 0.478 257 P HA 0.049 nan 4.420 nan 0.000 0.268 257 P C 0.502 177.661 177.300 -0.235 0.000 1.205 257 P CA 0.525 63.367 63.100 -0.430 0.000 0.771 257 P CB 1.046 32.808 31.700 0.103 0.000 0.858 258 G N 2.079 110.651 108.800 -0.381 0.000 2.417 258 G HA2 -0.336 3.625 3.960 0.000 0.000 0.233 258 G HA3 -0.336 3.625 3.960 0.000 0.000 0.233 258 G C 1.081 175.815 174.900 -0.278 0.000 1.103 258 G CA 0.946 45.828 45.100 -0.363 0.000 0.647 258 G HN 0.667 nan 8.290 nan 0.000 0.512 259 T N -3.045 111.383 114.554 -0.210 0.000 3.044 259 T HA 0.227 4.577 4.350 0.000 0.000 0.237 259 T C 1.552 176.202 174.700 -0.083 0.000 1.001 259 T CA 1.502 63.531 62.100 -0.120 0.000 1.160 259 T CB 0.088 68.913 68.868 -0.070 0.000 0.889 259 T HN 0.078 nan 8.240 nan 0.000 0.442 260 D N 1.319 121.681 120.400 -0.064 0.000 2.355 260 D HA 0.272 4.912 4.640 0.000 0.000 0.218 260 D C 0.119 176.540 176.300 0.202 0.000 1.004 260 D CA 0.351 54.388 54.000 0.062 0.000 0.880 260 D CB 0.051 40.926 40.800 0.126 0.000 0.911 260 D HN 0.654 nan 8.370 nan 0.000 0.528 261 F N -1.638 118.337 119.950 0.041 0.000 2.769 261 F HA 0.655 5.182 4.527 0.000 0.000 0.313 261 F C -1.820 173.972 175.800 -0.014 0.000 1.146 261 F CA -1.612 56.414 58.000 0.044 0.000 0.934 261 F CB 0.676 39.759 39.000 0.137 0.000 1.283 261 F HN -0.182 nan 8.300 nan 0.000 0.443 262 A N 0.960 123.753 122.820 -0.046 0.000 2.552 262 A HA 0.958 5.278 4.320 0.000 0.000 0.288 262 A C -2.299 175.131 177.584 -0.257 0.000 1.193 262 A CA -0.402 51.339 52.037 -0.494 0.000 0.713 262 A CB 1.380 19.833 19.000 -0.911 0.000 1.305 262 A HN 1.660 nan 8.150 nan 0.000 0.424 263 W N -2.194 118.963 121.300 -0.238 0.000 3.167 263 W HA 0.830 5.490 4.660 0.000 0.000 0.324 263 W C -0.627 175.909 176.519 0.028 0.000 1.230 263 W CA -0.456 56.782 57.345 -0.179 0.000 1.184 263 W CB 1.078 30.354 29.460 -0.306 0.000 1.414 263 W HN 1.363 nan 8.180 nan 0.000 0.551 264 A N 2.224 125.152 122.820 0.181 0.000 2.566 264 A HA 0.927 5.247 4.320 0.000 0.000 0.292 264 A C -2.961 174.607 177.584 -0.027 0.000 1.112 264 A CA -1.995 50.100 52.037 0.098 0.000 0.707 264 A CB 1.178 20.218 19.000 0.066 0.000 1.302 264 A HN 0.414 nan 8.150 nan 0.000 0.409 265 P HA 0.182 nan 4.420 nan 0.000 0.269 265 P C -0.133 177.056 177.300 -0.186 0.000 1.209 265 P CA 0.195 63.223 63.100 -0.120 0.000 0.776 265 P CB 0.462 32.102 31.700 -0.099 0.000 0.876 266 S N 4.139 119.721 115.700 -0.196 0.000 2.573 266 S HA 0.016 4.486 4.470 0.000 0.000 0.297 266 S C -2.047 172.298 174.600 -0.425 0.000 1.280 266 S CA -0.373 57.676 58.200 -0.253 0.000 1.061 266 S CB -0.994 62.146 63.200 -0.099 0.000 0.812 266 S HN 0.380 nan 8.310 nan 0.000 0.500 267 P HA 0.061 nan 4.420 nan 0.000 0.261 267 P C 0.944 177.784 177.300 -0.766 0.000 1.173 267 P CA 1.321 63.853 63.100 -0.947 0.000 0.760 267 P CB 0.002 30.682 31.700 -1.700 0.000 0.783 268 G N 2.409 110.957 108.800 -0.420 0.000 2.159 268 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 268 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 268 G C 0.584 175.399 174.900 -0.142 0.000 0.977 268 G CA 0.525 45.490 45.100 -0.226 0.000 0.652 268 G HN 0.697 nan 8.290 nan 0.000 0.531 269 T N -2.509 111.946 114.554 -0.164 0.000 3.111 269 T HA 0.479 4.829 4.350 0.000 0.000 0.284 269 T C 0.601 175.246 174.700 -0.092 0.000 0.983 269 T CA 0.387 62.415 62.100 -0.119 0.000 0.900 269 T CB 0.578 69.364 68.868 -0.136 0.000 1.132 269 T HN 0.268 nan 8.240 nan 0.000 0.531 270 Q N 1.332 121.076 119.800 -0.094 0.000 2.304 270 Q HA 0.448 4.788 4.340 0.000 0.000 0.301 270 Q C 1.527 177.511 176.000 -0.027 0.000 1.063 270 Q CA 2.004 57.772 55.803 -0.058 0.000 0.947 270 Q CB -0.089 28.612 28.738 -0.062 0.000 1.201 270 Q HN 0.646 nan 8.270 nan 0.000 0.389 271 G N 0.600 109.402 108.800 0.003 0.000 2.195 271 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 271 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 271 G C -0.240 174.686 174.900 0.043 0.000 0.984 271 G CA -0.020 45.093 45.100 0.022 0.000 0.633 271 G HN 0.521 nan 8.290 nan 0.000 0.525 272 V N 0.407 120.345 119.914 0.041 0.000 2.588 272 V HA 0.676 4.797 4.120 0.000 0.000 0.304 272 V C -0.573 175.594 176.094 0.122 0.000 1.042 272 V CA -0.843 61.502 62.300 0.074 0.000 0.877 272 V CB 1.979 33.813 31.823 0.018 0.000 0.996 272 V HN 0.351 nan 8.190 nan 0.000 0.425 273 F N 5.519 125.500 119.950 0.051 0.000 2.361 273 F HA 0.583 5.110 4.527 0.000 0.000 0.364 273 F C 0.204 176.070 175.800 0.110 0.000 1.117 273 F CA -0.636 57.427 58.000 0.106 0.000 1.071 273 F CB 1.259 40.387 39.000 0.214 0.000 1.188 273 F HN 0.537 nan 8.300 nan 0.000 0.464 274 M N 9.400 129.075 119.600 0.125 0.000 2.151 274 M HA 0.302 4.782 4.480 0.000 0.000 0.349 274 M C -0.905 175.525 176.300 0.217 0.000 1.284 274 M CA -0.766 54.606 55.300 0.121 0.000 1.173 274 M CB 0.371 32.914 32.600 -0.095 0.000 1.469 274 M HN 0.725 nan 8.290 nan 0.000 0.439 275 M N 5.618 125.466 119.600 0.413 0.000 2.471 275 M HA 0.835 5.315 4.480 0.000 0.000 0.309 275 M C -1.397 175.058 176.300 0.259 0.000 1.186 275 M CA -0.425 55.134 55.300 0.431 0.000 1.008 275 M CB 1.196 34.088 32.600 0.486 0.000 1.551 275 M HN 0.623 nan 8.290 nan 0.000 0.477 276 L N -1.395 119.967 121.223 0.231 0.000 2.491 276 L HA 0.990 5.330 4.340 0.000 0.000 0.254 276 L C -0.722 176.264 176.870 0.193 0.000 1.048 276 L CA -0.776 54.178 54.840 0.190 0.000 0.855 276 L CB 1.855 44.018 42.059 0.173 0.000 1.466 276 L HN 0.906 nan 8.230 nan 0.000 0.409 277 S N -0.415 115.410 115.700 0.209 0.000 2.614 277 S HA 0.499 4.969 4.470 0.000 0.000 0.275 277 S C -1.606 173.139 174.600 0.242 0.000 1.161 277 S CA -0.670 57.634 58.200 0.173 0.000 0.969 277 S CB 1.305 64.547 63.200 0.070 0.000 1.059 277 S HN 0.744 nan 8.310 nan 0.000 0.482 278 D N 2.960 123.490 120.400 0.216 0.000 2.304 278 D HA 0.496 5.136 4.640 0.000 0.000 0.250 278 D C 0.092 176.393 176.300 0.001 0.000 1.107 278 D CA 0.333 54.388 54.000 0.092 0.000 0.885 278 D CB 1.643 42.572 40.800 0.216 0.000 1.192 278 D HN 0.621 nan 8.370 nan 0.000 0.436 279 S N 0.745 116.350 115.700 -0.158 0.000 2.618 279 S HA 0.743 5.213 4.470 0.000 0.000 0.277 279 S C -1.184 173.213 174.600 -0.339 0.000 1.138 279 S CA -0.895 57.235 58.200 -0.115 0.000 0.844 279 S CB 1.258 64.437 63.200 -0.035 0.000 1.127 279 S HN 0.245 nan 8.310 nan 0.000 0.474 280 F N 0.080 120.038 119.950 0.014 0.000 2.551 280 F HA 0.799 5.327 4.527 0.000 0.000 0.316 280 F C 0.876 176.667 175.800 -0.016 0.000 1.089 280 F CA -0.123 57.878 58.000 0.002 0.000 0.915 280 F CB 2.538 41.647 39.000 0.182 0.000 1.186 280 F HN 1.061 nan 8.300 nan 0.000 0.456 281 G N 0.981 109.796 108.800 0.025 0.000 3.108 281 G HA2 0.627 4.587 3.960 0.000 0.000 0.268 281 G HA3 0.627 4.587 3.960 0.000 0.000 0.268 281 G C -2.192 172.719 174.900 0.018 0.000 1.361 281 G CA -0.771 44.345 45.100 0.027 0.000 1.047 281 G HN 0.496 nan 8.290 nan 0.000 0.540 282 L N 1.712 122.973 121.223 0.063 0.000 2.366 282 L HA 0.500 4.840 4.340 0.000 0.000 0.266 282 L C -2.294 174.621 176.870 0.075 0.000 1.010 282 L CA -2.468 52.419 54.840 0.079 0.000 0.879 282 L CB 1.464 43.594 42.059 0.119 0.000 1.228 282 L HN 0.162 nan 8.230 nan 0.000 0.439 283 P HA 0.084 nan 4.420 nan 0.000 0.271 283 P C -0.801 176.536 177.300 0.062 0.000 1.216 283 P CA -0.112 63.035 63.100 0.078 0.000 0.771 283 P CB 0.440 32.200 31.700 0.100 0.000 0.864 284 K N 1.659 122.100 120.400 0.068 0.000 2.524 284 K HA 0.218 4.538 4.320 0.000 0.000 0.279 284 K C 1.364 177.974 176.600 0.017 0.000 0.993 284 K CA 1.048 57.366 56.287 0.052 0.000 1.030 284 K CB -0.483 32.052 32.500 0.059 0.000 0.891 284 K HN 0.840 nan 8.250 nan 0.000 0.488 285 G N 1.139 109.949 108.800 0.017 0.000 2.176 285 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 285 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 285 G C 0.277 175.174 174.900 -0.005 0.000 0.979 285 G CA -0.012 45.088 45.100 -0.000 0.000 0.641 285 G HN 0.905 nan 8.290 nan 0.000 0.530 286 A N 0.158 122.981 122.820 0.004 0.000 2.584 286 A HA 0.425 4.745 4.320 0.000 0.000 0.239 286 A C 1.418 179.003 177.584 0.001 0.000 1.043 286 A CA 1.610 53.649 52.037 0.003 0.000 0.756 286 A CB 0.128 19.138 19.000 0.017 0.000 0.963 286 A HN 0.536 nan 8.150 nan 0.000 0.511 287 K N 1.352 121.748 120.400 -0.006 0.000 2.148 287 K HA -0.072 4.248 4.320 0.000 0.000 0.204 287 K C -0.023 176.577 176.600 -0.000 0.000 1.050 287 K CA 1.245 57.529 56.287 -0.004 0.000 0.942 287 K CB 0.011 32.506 32.500 -0.008 0.000 0.724 287 K HN 0.743 nan 8.250 nan 0.000 0.446 288 N N 0.985 119.683 118.700 -0.002 0.000 2.990 288 N HA 0.074 4.814 4.740 0.000 0.000 0.288 288 N C 0.169 175.684 175.510 0.007 0.000 1.624 288 N CA -0.032 53.018 53.050 0.001 0.000 0.961 288 N CB 1.231 39.714 38.487 -0.007 0.000 1.259 288 N HN 0.111 nan 8.380 nan 0.000 0.489 289 R N 0.906 121.414 120.500 0.014 0.000 2.083 289 R HA -0.149 4.191 4.340 0.000 0.000 0.237 289 R C 1.872 178.188 176.300 0.027 0.000 1.137 289 R CA 1.654 57.769 56.100 0.024 0.000 0.951 289 R CB 0.231 30.546 30.300 0.026 0.000 0.851 289 R HN 0.363 nan 8.270 nan 0.000 0.434 290 Q N -0.156 119.653 119.800 0.016 0.000 2.084 290 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 290 Q C 1.597 177.594 176.000 -0.005 0.000 0.978 290 Q CA 1.674 57.479 55.803 0.005 0.000 0.844 290 Q CB 0.079 28.816 28.738 -0.003 0.000 0.898 290 Q HN 0.392 nan 8.270 nan 0.000 0.426 291 N N 0.208 118.911 118.700 0.007 0.000 2.188 291 N HA -0.127 4.613 4.740 0.000 0.000 0.184 291 N C 1.518 177.079 175.510 0.086 0.000 1.018 291 N CA 1.214 54.289 53.050 0.041 0.000 0.858 291 N CB -0.361 38.163 38.487 0.062 0.000 0.989 291 N HN 0.298 nan 8.380 nan 0.000 0.426 292 A N 1.382 124.233 122.820 0.052 0.000 1.877 292 A HA -0.076 4.244 4.320 0.000 0.000 0.216 292 A C 2.328 180.007 177.584 0.158 0.000 1.186 292 A CA 0.979 53.066 52.037 0.084 0.000 0.620 292 A CB -0.745 18.288 19.000 0.055 0.000 0.822 292 A HN 0.204 nan 8.150 nan 0.000 0.443 293 I N 0.250 120.885 120.570 0.109 0.000 2.264 293 I HA -0.282 3.888 4.170 0.000 0.000 0.248 293 I C 1.997 178.189 176.117 0.124 0.000 1.111 293 I CA 1.231 62.598 61.300 0.112 0.000 1.382 293 I CB -0.431 37.606 38.000 0.062 0.000 1.060 293 I HN 0.301 nan 8.210 nan 0.000 0.418 294 N N 0.096 118.847 118.700 0.086 0.000 2.244 294 N HA -0.214 4.526 4.740 0.000 0.000 0.183 294 N C 1.487 177.182 175.510 0.309 0.000 1.016 294 N CA 1.006 54.096 53.050 0.066 0.000 0.866 294 N CB -0.344 37.907 38.487 -0.392 0.000 0.980 294 N HN 0.576 nan 8.380 nan 0.000 0.430 295 W N 2.033 123.443 121.300 0.183 0.000 2.355 295 W HA -0.094 4.566 4.660 0.000 0.000 0.309 295 W C 1.481 178.042 176.519 0.070 0.000 1.206 295 W CA 0.725 58.121 57.345 0.084 0.000 1.284 295 W CB -0.349 28.971 29.460 -0.232 0.000 1.145 295 W HN 0.007 nan 8.180 nan 0.000 0.502 296 L N 0.734 122.024 121.223 0.110 0.000 2.042 296 L HA -0.259 4.081 4.340 0.000 0.000 0.210 296 L C 2.795 179.789 176.870 0.205 0.000 1.076 296 L CA 1.702 56.602 54.840 0.099 0.000 0.749 296 L CB -0.963 41.253 42.059 0.261 0.000 0.893 296 L HN -0.043 nan 8.230 nan 0.000 0.432 297 R N -0.403 120.254 120.500 0.261 0.000 2.096 297 R HA -0.186 4.154 4.340 0.000 0.000 0.235 297 R C 2.206 178.648 176.300 0.236 0.000 1.127 297 R CA 1.203 57.502 56.100 0.332 0.000 0.968 297 R CB -0.445 29.954 30.300 0.165 0.000 0.861 297 R HN 0.186 nan 8.270 nan 0.000 0.440 298 L N 0.449 121.720 121.223 0.079 0.000 2.027 298 L HA -0.107 4.233 4.340 0.000 0.000 0.206 298 L C 2.058 178.814 176.870 -0.189 0.000 1.074 298 L CA 1.538 56.357 54.840 -0.034 0.000 0.745 298 L CB -0.397 41.644 42.059 -0.029 0.000 0.898 298 L HN -0.090 nan 8.230 nan 0.000 0.433 299 V N 0.029 119.707 119.914 -0.393 0.000 2.407 299 V HA -0.187 3.933 4.120 0.000 0.000 0.248 299 V C 2.343 178.288 176.094 -0.247 0.000 1.055 299 V CA 1.790 63.842 62.300 -0.414 0.000 1.049 299 V CB -1.096 30.391 31.823 -0.560 0.000 0.662 299 V HN 0.651 nan 8.190 nan 0.000 0.455 300 G N -0.369 108.259 108.800 -0.286 0.000 2.920 300 G HA2 -0.007 3.953 3.960 0.000 0.000 0.208 300 G HA3 -0.007 3.953 3.960 0.000 0.000 0.208 300 G C 0.687 175.412 174.900 -0.292 0.000 1.159 300 G CA 0.680 45.428 45.100 -0.587 0.000 0.784 300 G HN 0.618 nan 8.290 nan 0.000 0.535 301 S N -0.805 114.867 115.700 -0.046 0.000 2.616 301 S HA 0.342 4.812 4.470 0.000 0.000 0.277 301 S C 1.161 175.744 174.600 -0.028 0.000 1.234 301 S CA -0.474 57.745 58.200 0.032 0.000 1.028 301 S CB 2.299 65.545 63.200 0.076 0.000 0.988 301 S HN 0.168 nan 8.310 nan 0.000 0.522 302 K N 0.962 121.351 120.400 -0.019 0.000 2.103 302 K HA -0.187 4.133 4.320 0.000 0.000 0.207 302 K C 1.960 178.553 176.600 -0.011 0.000 1.048 302 K CA 1.698 57.974 56.287 -0.019 0.000 0.930 302 K CB -0.241 32.251 32.500 -0.015 0.000 0.716 302 K HN 0.856 nan 8.250 nan 0.000 0.444 303 E N -0.532 119.661 120.200 -0.011 0.000 2.031 303 E HA -0.155 4.195 4.350 0.000 0.000 0.193 303 E C 1.929 178.511 176.600 -0.030 0.000 0.994 303 E CA 1.399 57.788 56.400 -0.019 0.000 0.800 303 E CB -0.261 29.430 29.700 -0.015 0.000 0.752 303 E HN 0.498 nan 8.360 nan 0.000 0.447 304 G N 0.498 109.273 108.800 -0.041 0.000 2.433 304 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 304 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 304 G C 1.471 176.334 174.900 -0.062 0.000 1.186 304 G CA 0.816 45.874 45.100 -0.070 0.000 0.779 304 G HN 0.293 nan 8.290 nan 0.000 0.543 305 Q N -0.123 119.651 119.800 -0.044 0.000 2.167 305 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 305 Q C 1.731 177.745 176.000 0.023 0.000 0.970 305 Q CA 1.228 57.024 55.803 -0.011 0.000 0.855 305 Q CB -0.012 28.730 28.738 0.008 0.000 0.911 305 Q HN 0.312 nan 8.270 nan 0.000 0.438 306 D N -0.782 119.624 120.400 0.009 0.000 2.348 306 D HA -0.006 4.634 4.640 0.000 0.000 0.211 306 D C 1.293 177.521 176.300 -0.121 0.000 0.998 306 D CA 0.619 54.606 54.000 -0.022 0.000 0.873 306 D CB 0.295 41.098 40.800 0.004 0.000 0.925 306 D HN 0.119 nan 8.370 nan 0.000 0.524 307 T N -0.823 113.683 114.554 -0.080 0.000 2.852 307 T HA -0.080 4.270 4.350 0.000 0.000 0.256 307 T C 2.131 176.780 174.700 -0.084 0.000 1.038 307 T CA 1.337 63.388 62.100 -0.083 0.000 1.141 307 T CB -0.039 68.799 68.868 -0.051 0.000 0.869 307 T HN 0.185 nan 8.240 nan 0.000 0.439 308 S N 2.387 118.045 115.700 -0.070 0.000 2.362 308 S HA -0.041 4.429 4.470 0.000 0.000 0.221 308 S C 1.957 176.512 174.600 -0.075 0.000 1.032 308 S CA 0.574 58.728 58.200 -0.076 0.000 0.973 308 S CB -0.576 62.572 63.200 -0.086 0.000 0.849 308 S HN 0.299 nan 8.310 nan 0.000 0.465 309 N N 3.075 121.753 118.700 -0.036 0.000 2.166 309 N HA 0.011 4.751 4.740 0.000 0.000 0.186 309 N C -0.984 174.571 175.510 0.076 0.000 1.019 309 N CA 1.431 54.504 53.050 0.038 0.000 0.856 309 N CB -1.602 36.984 38.487 0.164 0.000 0.993 309 N HN 0.381 nan 8.380 nan 0.000 0.426 310 P HA -0.085 nan 4.420 nan 0.000 0.217 310 P C 1.539 178.834 177.300 -0.009 0.000 1.148 310 P CA 0.889 63.908 63.100 -0.134 0.000 0.828 310 P CB -0.016 31.483 31.700 -0.337 0.000 0.783 311 L N -1.331 119.878 121.223 -0.024 0.000 2.217 311 L HA -0.076 4.265 4.340 0.000 0.000 0.211 311 L C 2.368 179.259 176.870 0.034 0.000 1.107 311 L CA 1.203 56.045 54.840 0.003 0.000 0.783 311 L CB -0.494 41.552 42.059 -0.021 0.000 0.919 311 L HN -0.102 nan 8.230 nan 0.000 0.442 312 K N -0.071 120.345 120.400 0.028 0.000 2.211 312 K HA 0.069 4.389 4.320 0.000 0.000 0.201 312 K C 1.377 178.082 176.600 0.175 0.000 1.052 312 K CA 1.141 57.461 56.287 0.057 0.000 0.973 312 K CB 0.272 32.745 32.500 -0.045 0.000 0.766 312 K HN 0.181 nan 8.250 nan 0.000 0.466 313 G N -0.223 108.673 108.800 0.160 0.000 2.232 313 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 313 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 313 G C 0.151 175.181 174.900 0.217 0.000 0.996 313 G CA 0.384 45.608 45.100 0.207 0.000 0.626 313 G HN 0.514 nan 8.290 nan 0.000 0.509 314 S N 0.777 116.465 115.700 -0.020 0.000 2.624 314 S HA 0.709 5.179 4.470 0.000 0.000 0.263 314 S C 0.739 175.281 174.600 -0.095 0.000 1.287 314 S CA -0.143 57.860 58.200 -0.329 0.000 0.990 314 S CB 1.543 64.217 63.200 -0.877 0.000 0.950 314 S HN 1.401 nan 8.310 nan 0.000 0.561 315 I N -1.539 118.917 120.570 -0.189 0.000 2.783 315 I HA 0.786 4.956 4.170 0.000 0.000 0.312 315 I C 0.353 176.341 176.117 -0.215 0.000 0.988 315 I CA -1.529 59.601 61.300 -0.282 0.000 1.182 315 I CB 0.824 38.589 38.000 -0.391 0.000 1.368 315 I HN 0.745 nan 8.210 nan 0.000 0.511 316 A N 2.603 125.320 122.820 -0.172 0.000 2.483 316 A HA 0.499 4.819 4.320 0.000 0.000 0.238 316 A C 1.223 178.755 177.584 -0.087 0.000 1.070 316 A CA 0.274 52.278 52.037 -0.056 0.000 0.770 316 A CB 0.380 19.396 19.000 0.026 0.000 1.008 316 A HN 1.093 nan 8.150 nan 0.000 0.497 317 A N 2.172 124.998 122.820 0.010 0.000 1.968 317 A HA 0.035 4.355 4.320 0.000 0.000 0.217 317 A C 1.388 179.140 177.584 0.280 0.000 1.169 317 A CA 0.595 52.709 52.037 0.127 0.000 0.638 317 A CB -0.185 18.916 19.000 0.168 0.000 0.812 317 A HN 0.799 nan 8.150 nan 0.000 0.446 318 R N -0.039 120.542 120.500 0.136 0.000 2.489 318 R HA 0.258 4.599 4.340 0.000 0.000 0.287 318 R C 0.578 176.860 176.300 -0.030 0.000 1.053 318 R CA -0.287 55.757 56.100 -0.093 0.000 1.036 318 R CB 0.400 30.589 30.300 -0.184 0.000 0.966 318 R HN 0.384 nan 8.270 nan 0.000 0.432 319 L N 1.903 123.091 121.223 -0.059 0.000 2.131 319 L HA -0.206 4.134 4.340 0.000 0.000 0.210 319 L C 1.472 178.329 176.870 -0.021 0.000 1.092 319 L CA 1.242 56.077 54.840 -0.007 0.000 0.759 319 L CB -0.327 41.722 42.059 -0.016 0.000 0.903 319 L HN 0.709 nan 8.230 nan 0.000 0.435 320 D N -1.510 118.860 120.400 -0.051 0.000 2.325 320 D HA -0.033 4.607 4.640 0.000 0.000 0.225 320 D C 0.881 177.178 176.300 -0.006 0.000 1.096 320 D CA -0.085 53.898 54.000 -0.029 0.000 0.844 320 D CB -0.162 40.615 40.800 -0.039 0.000 0.925 320 D HN -0.007 nan 8.370 nan 0.000 0.513 321 S N 0.437 116.140 115.700 0.004 0.000 2.558 321 S HA -0.054 4.416 4.470 0.000 0.000 0.293 321 S C -0.086 174.561 174.600 0.077 0.000 1.292 321 S CA -0.402 57.828 58.200 0.050 0.000 1.063 321 S CB 0.364 63.584 63.200 0.035 0.000 0.831 321 S HN 0.224 nan 8.310 nan 0.000 0.499 322 D N 5.061 125.539 120.400 0.130 0.000 2.365 322 D HA 0.296 4.936 4.640 0.000 0.000 0.237 322 D C -1.268 175.163 176.300 0.218 0.000 1.190 322 D CA -2.281 51.792 54.000 0.121 0.000 0.867 322 D CB 1.365 42.211 40.800 0.076 0.000 1.050 322 D HN 0.310 nan 8.370 nan 0.000 0.491 323 P HA -0.129 nan 4.420 nan 0.000 0.226 323 P C 1.149 178.587 177.300 0.231 0.000 1.153 323 P CA 0.613 63.831 63.100 0.197 0.000 0.777 323 P CB 0.071 31.814 31.700 0.072 0.000 0.794 324 S N -0.289 115.493 115.700 0.138 0.000 2.447 324 S HA -0.068 4.402 4.470 0.000 0.000 0.233 324 S C 1.702 176.332 174.600 0.050 0.000 1.006 324 S CA 0.672 58.922 58.200 0.083 0.000 0.957 324 S CB -0.755 62.472 63.200 0.045 0.000 0.773 324 S HN 0.014 nan 8.310 nan 0.000 0.507 325 K N 0.515 120.930 120.400 0.025 0.000 2.486 325 K HA 0.200 4.520 4.320 0.000 0.000 0.194 325 K C -0.539 175.837 176.600 -0.375 0.000 1.033 325 K CA 0.306 56.477 56.287 -0.194 0.000 1.004 325 K CB -0.321 31.986 32.500 -0.321 0.000 0.798 325 K HN 0.567 nan 8.250 nan 0.000 0.495 326 Y N 1.133 121.439 120.300 0.010 0.000 2.446 326 Y HA 0.129 4.679 4.550 0.000 0.000 0.338 326 Y C 0.897 176.815 175.900 0.030 0.000 1.055 326 Y CA -1.682 56.427 58.100 0.015 0.000 1.101 326 Y CB 0.931 39.390 38.460 -0.002 0.000 1.221 326 Y HN 0.033 nan 8.280 nan 0.000 0.460 327 N N 0.567 119.379 118.700 0.188 0.000 2.374 327 N HA 0.268 5.008 4.740 0.000 0.000 0.284 327 N C 0.966 176.573 175.510 0.161 0.000 1.280 327 N CA 0.065 53.206 53.050 0.153 0.000 0.963 327 N CB 0.050 38.631 38.487 0.157 0.000 1.141 327 N HN 0.676 nan 8.380 nan 0.000 0.565 328 A N -1.167 121.760 122.820 0.179 0.000 1.948 328 A HA -0.211 4.109 4.320 0.000 0.000 0.220 328 A C 2.029 179.731 177.584 0.197 0.000 1.177 328 A CA 1.578 53.756 52.037 0.236 0.000 0.636 328 A CB -1.412 17.779 19.000 0.318 0.000 0.815 328 A HN 0.736 nan 8.150 nan 0.000 0.449 329 Y N 0.514 120.792 120.300 -0.036 0.000 2.109 329 Y HA 0.022 4.572 4.550 0.000 0.000 0.285 329 Y C 2.532 178.296 175.900 -0.226 0.000 1.131 329 Y CA 1.506 59.285 58.100 -0.536 0.000 1.121 329 Y CB -1.002 37.147 38.460 -0.518 0.000 0.987 329 Y HN 0.215 nan 8.280 nan 0.000 0.495 330 G N -0.200 108.501 108.800 -0.166 0.000 2.505 330 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 330 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 330 G C 1.466 176.208 174.900 -0.262 0.000 1.145 330 G CA 1.243 46.251 45.100 -0.153 0.000 0.761 330 G HN 0.547 nan 8.290 nan 0.000 0.571 331 Q N -0.154 119.579 119.800 -0.112 0.000 2.119 331 Q HA -0.030 4.310 4.340 0.000 0.000 0.201 331 Q C 2.852 178.797 176.000 -0.092 0.000 0.972 331 Q CA 1.184 56.948 55.803 -0.066 0.000 0.847 331 Q CB -0.212 28.547 28.738 0.034 0.000 0.903 331 Q HN 0.496 nan 8.270 nan 0.000 0.433 332 S N 0.413 116.035 115.700 -0.129 0.000 2.368 332 S HA -0.185 4.285 4.470 0.000 0.000 0.225 332 S C 1.999 176.493 174.600 -0.176 0.000 1.030 332 S CA 1.182 59.335 58.200 -0.080 0.000 0.999 332 S CB -0.181 63.064 63.200 0.076 0.000 0.844 332 S HN 0.459 nan 8.310 nan 0.000 0.459 333 A N 1.277 123.823 122.820 -0.457 0.000 1.902 333 A HA -0.012 4.308 4.320 0.000 0.000 0.217 333 A C 2.246 179.854 177.584 0.040 0.000 1.181 333 A CA 1.642 53.542 52.037 -0.228 0.000 0.623 333 A CB -0.668 18.091 19.000 -0.401 0.000 0.818 333 A HN 0.629 nan 8.150 nan 0.000 0.443 334 M N -1.090 118.459 119.600 -0.084 0.000 2.108 334 M HA -0.176 4.305 4.480 0.000 0.000 0.261 334 M C 2.389 178.728 176.300 0.065 0.000 1.066 334 M CA 1.535 56.826 55.300 -0.015 0.000 1.107 334 M CB -0.322 32.209 32.600 -0.115 0.000 1.356 334 M HN 0.347 nan 8.290 nan 0.000 0.406 335 R N 0.163 120.685 120.500 0.037 0.000 2.075 335 R HA -0.130 4.210 4.340 0.000 0.000 0.232 335 R C 1.620 177.970 176.300 0.083 0.000 1.126 335 R CA 1.386 57.514 56.100 0.047 0.000 0.963 335 R CB -0.390 29.934 30.300 0.040 0.000 0.858 335 R HN 0.354 nan 8.270 nan 0.000 0.435 336 D N -0.312 120.181 120.400 0.156 0.000 2.183 336 D HA -0.189 4.451 4.640 0.000 0.000 0.203 336 D C 1.414 177.864 176.300 0.249 0.000 0.969 336 D CA 0.595 54.738 54.000 0.239 0.000 0.842 336 D CB -0.301 40.705 40.800 0.343 0.000 0.957 336 D HN 0.362 nan 8.370 nan 0.000 0.484 337 W N 1.682 122.935 121.300 -0.079 0.000 2.363 337 W HA -0.173 4.487 4.660 0.000 0.000 0.296 337 W C 1.559 177.921 176.519 -0.262 0.000 1.212 337 W CA 0.827 57.885 57.345 -0.479 0.000 1.260 337 W CB 0.086 29.239 29.460 -0.512 0.000 1.131 337 W HN -0.032 nan 8.180 nan 0.000 0.530 338 R N -0.035 120.345 120.500 -0.199 0.000 2.193 338 R HA -0.077 4.263 4.340 0.000 0.000 0.213 338 R C 2.402 178.589 176.300 -0.187 0.000 1.055 338 R CA 1.640 57.586 56.100 -0.257 0.000 0.995 338 R CB -0.182 30.048 30.300 -0.116 0.000 0.893 338 R HN 0.127 nan 8.270 nan 0.000 0.459 339 S N -0.763 114.876 115.700 -0.102 0.000 2.514 339 S HA 0.125 4.595 4.470 0.000 0.000 0.223 339 S C 0.597 175.169 174.600 -0.048 0.000 1.046 339 S CA -0.493 57.670 58.200 -0.061 0.000 0.914 339 S CB 0.104 63.297 63.200 -0.013 0.000 0.807 339 S HN 0.038 nan 8.310 nan 0.000 0.497 340 N N 2.248 120.936 118.700 -0.020 0.000 2.467 340 N HA 0.266 5.006 4.740 0.000 0.000 0.262 340 N C -0.277 175.225 175.510 -0.013 0.000 1.234 340 N CA -0.378 52.691 53.050 0.032 0.000 0.952 340 N CB 0.221 38.807 38.487 0.165 0.000 1.158 340 N HN 0.205 nan 8.380 nan 0.000 0.463 341 R N 1.426 121.938 120.500 0.021 0.000 2.489 341 R HA 0.111 4.451 4.340 0.000 0.000 0.287 341 R C -0.597 175.748 176.300 0.074 0.000 1.053 341 R CA -0.012 56.101 56.100 0.023 0.000 1.036 341 R CB 0.118 30.440 30.300 0.036 0.000 0.966 341 R HN 0.456 nan 8.270 nan 0.000 0.432 342 I N 5.842 126.442 120.570 0.049 0.000 2.377 342 I HA 0.234 4.404 4.170 0.000 0.000 0.293 342 I C 0.449 176.672 176.117 0.175 0.000 0.987 342 I CA -0.579 60.800 61.300 0.130 0.000 1.185 342 I CB 1.217 39.230 38.000 0.022 0.000 1.341 342 I HN 0.354 nan 8.210 nan 0.000 0.455 343 V N 2.427 122.488 119.914 0.246 0.000 3.141 343 V HA 1.024 5.144 4.120 0.000 0.000 0.312 343 V C 0.006 176.292 176.094 0.320 0.000 1.157 343 V CA -0.735 61.742 62.300 0.295 0.000 1.041 343 V CB 1.609 33.639 31.823 0.346 0.000 1.071 343 V HN 0.787 nan 8.190 nan 0.000 0.441 344 G N 0.313 109.329 108.800 0.360 0.000 2.410 344 G HA2 0.527 4.487 3.960 0.000 0.000 0.330 344 G HA3 0.527 4.487 3.960 0.000 0.000 0.330 344 G C -0.293 174.804 174.900 0.328 0.000 1.142 344 G CA -0.110 45.156 45.100 0.277 0.000 0.902 344 G HN 1.206 nan 8.290 nan 0.000 0.491 345 S N 0.184 116.005 115.700 0.202 0.000 2.565 345 S HA 0.137 4.607 4.470 0.000 0.000 0.276 345 S C 1.293 175.925 174.600 0.054 0.000 1.326 345 S CA -0.667 57.642 58.200 0.182 0.000 1.045 345 S CB 1.006 64.318 63.200 0.186 0.000 0.918 345 S HN 0.624 nan 8.310 nan 0.000 0.505 346 L N 6.567 127.843 121.223 0.089 0.000 2.071 346 L HA 0.168 4.508 4.340 0.000 0.000 0.201 346 L C 2.099 178.889 176.870 -0.133 0.000 1.076 346 L CA 1.656 56.385 54.840 -0.185 0.000 0.755 346 L CB -0.991 41.010 42.059 -0.096 0.000 0.915 346 L HN 0.606 nan 8.230 nan 0.000 0.445 347 V N 0.408 120.282 119.914 -0.067 0.000 2.594 347 V HA -0.225 3.895 4.120 0.000 0.000 0.253 347 V C 1.506 177.293 176.094 -0.512 0.000 1.069 347 V CA 1.638 63.811 62.300 -0.211 0.000 1.082 347 V CB -1.128 30.623 31.823 -0.121 0.000 0.680 347 V HN 0.559 nan 8.190 nan 0.000 0.469 348 H N -0.575 118.437 119.070 -0.097 0.000 2.472 348 H HA 0.411 4.967 4.556 0.000 0.000 0.287 348 H C 1.658 176.635 175.328 -0.586 0.000 1.112 348 H CA 0.700 56.496 56.048 -0.421 0.000 1.021 348 H CB 0.388 29.997 29.762 -0.255 0.000 1.635 348 H HN 0.450 nan 8.280 nan 0.000 0.559 349 G N 0.595 109.267 108.800 -0.213 0.000 2.175 349 G HA2 -0.363 3.597 3.960 0.000 0.000 0.244 349 G HA3 -0.363 3.597 3.960 0.000 0.000 0.244 349 G C 1.357 176.226 174.900 -0.050 0.000 0.982 349 G CA 0.472 45.525 45.100 -0.078 0.000 0.641 349 G HN 0.569 nan 8.290 nan 0.000 0.527 350 A N -0.158 122.618 122.820 -0.074 0.000 1.874 350 A HA 0.440 4.760 4.320 0.000 0.000 0.214 350 A C 2.586 180.100 177.584 -0.116 0.000 1.189 350 A CA 3.142 55.158 52.037 -0.034 0.000 0.615 350 A CB -0.433 18.586 19.000 0.031 0.000 0.830 350 A HN 1.597 nan 8.150 nan 0.000 0.443 351 V N -4.761 114.984 119.914 -0.282 0.000 3.431 351 V HA 0.669 4.789 4.120 0.000 0.000 0.253 351 V C 0.744 176.551 176.094 -0.477 0.000 1.184 351 V CA 0.456 62.485 62.300 -0.450 0.000 1.104 351 V CB -0.536 30.751 31.823 -0.893 0.000 0.799 351 V HN 0.704 nan 8.190 nan 0.000 0.462 352 A N 1.415 123.963 122.820 -0.454 0.000 2.435 352 A HA 0.911 5.231 4.320 0.000 0.000 0.304 352 A C -3.093 174.414 177.584 -0.129 0.000 1.064 352 A CA -1.984 49.873 52.037 -0.300 0.000 0.727 352 A CB 1.435 20.180 19.000 -0.425 0.000 1.284 352 A HN 0.188 nan 8.150 nan 0.000 0.415 353 P HA 0.172 nan 4.420 nan 0.000 0.274 353 P C 0.263 177.557 177.300 -0.010 0.000 1.237 353 P CA 0.011 63.082 63.100 -0.049 0.000 0.793 353 P CB 0.751 32.420 31.700 -0.051 0.000 0.977 354 E N 0.568 120.728 120.200 -0.066 0.000 2.219 354 E HA -0.185 4.165 4.350 0.000 0.000 0.198 354 E C 1.917 178.486 176.600 -0.051 0.000 0.998 354 E CA 1.849 58.207 56.400 -0.071 0.000 0.818 354 E CB -0.240 29.377 29.700 -0.138 0.000 0.741 354 E HN 0.550 nan 8.360 nan 0.000 0.477 355 S N 0.478 116.152 115.700 -0.043 0.000 2.383 355 S HA -0.205 4.265 4.470 0.000 0.000 0.229 355 S C 1.845 176.458 174.600 0.020 0.000 1.030 355 S CA 0.923 59.107 58.200 -0.028 0.000 1.002 355 S CB -0.439 62.749 63.200 -0.019 0.000 0.829 355 S HN 0.346 nan 8.310 nan 0.000 0.467 356 F N 1.659 121.584 119.950 -0.043 0.000 2.179 356 F HA 0.267 4.794 4.527 0.000 0.000 0.292 356 F C 2.403 178.206 175.800 0.006 0.000 1.089 356 F CA 0.945 58.940 58.000 -0.008 0.000 1.295 356 F CB -0.287 38.729 39.000 0.028 0.000 1.041 356 F HN 0.076 nan 8.300 nan 0.000 0.487 357 M N 0.287 119.972 119.600 0.143 0.000 2.082 357 M HA -0.261 4.219 4.480 0.000 0.000 0.258 357 M C 2.423 178.715 176.300 -0.013 0.000 1.069 357 M CA 2.285 57.624 55.300 0.066 0.000 1.102 357 M CB -0.713 31.897 32.600 0.017 0.000 1.336 357 M HN 0.360 nan 8.290 nan 0.000 0.404 358 S N -0.144 115.523 115.700 -0.056 0.000 2.382 358 S HA -0.176 4.294 4.470 0.000 0.000 0.228 358 S C 1.737 176.279 174.600 -0.096 0.000 1.027 358 S CA 1.066 59.223 58.200 -0.072 0.000 0.991 358 S CB -0.570 62.580 63.200 -0.084 0.000 0.823 358 S HN 0.573 nan 8.310 nan 0.000 0.469 359 Q N -0.782 118.924 119.800 -0.158 0.000 2.424 359 Q HA 0.201 4.541 4.340 0.000 0.000 0.204 359 Q C 1.483 177.329 176.000 -0.256 0.000 0.933 359 Q CA 0.319 55.996 55.803 -0.210 0.000 0.929 359 Q CB -0.190 28.395 28.738 -0.256 0.000 1.037 359 Q HN 0.652 nan 8.270 nan 0.000 0.511 360 F N 1.087 120.787 119.950 -0.417 0.000 2.325 360 F HA 0.011 4.538 4.527 0.000 0.000 0.299 360 F C 2.010 177.700 175.800 -0.184 0.000 1.090 360 F CA 1.281 59.052 58.000 -0.382 0.000 1.392 360 F CB -0.277 38.536 39.000 -0.313 0.000 1.053 360 F HN 0.014 nan 8.300 nan 0.000 0.521 361 G N -0.840 107.915 108.800 -0.075 0.000 2.442 361 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 361 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 361 G C 1.668 176.483 174.900 -0.142 0.000 1.141 361 G CA 1.454 46.510 45.100 -0.073 0.000 0.763 361 G HN 0.368 nan 8.290 nan 0.000 0.554 362 T N 0.790 115.243 114.554 -0.168 0.000 2.777 362 T HA -0.078 4.272 4.350 0.000 0.000 0.266 362 T C 2.572 177.134 174.700 -0.230 0.000 1.040 362 T CA 1.077 63.078 62.100 -0.165 0.000 1.141 362 T CB -0.236 68.541 68.868 -0.152 0.000 0.868 362 T HN 0.071 nan 8.240 nan 0.000 0.444 363 V N 1.602 121.302 119.914 -0.357 0.000 2.287 363 V HA -0.221 3.900 4.120 0.000 0.000 0.248 363 V C 2.476 178.322 176.094 -0.412 0.000 1.053 363 V CA 1.915 63.940 62.300 -0.459 0.000 1.027 363 V CB -0.615 30.812 31.823 -0.659 0.000 0.646 363 V HN 0.391 nan 8.190 nan 0.000 0.447 364 M N 0.180 119.528 119.600 -0.421 0.000 2.132 364 M HA -0.133 4.347 4.480 0.000 0.000 0.263 364 M C 2.056 178.376 176.300 0.032 0.000 1.065 364 M CA 1.876 57.092 55.300 -0.141 0.000 1.122 364 M CB -0.753 31.762 32.600 -0.141 0.000 1.365 364 M HN 0.414 nan 8.290 nan 0.000 0.411 365 E N -0.249 119.928 120.200 -0.038 0.000 2.085 365 E HA -0.204 4.146 4.350 0.000 0.000 0.194 365 E C 1.939 178.525 176.600 -0.022 0.000 0.994 365 E CA 1.740 58.135 56.400 -0.009 0.000 0.801 365 E CB -0.249 29.429 29.700 -0.037 0.000 0.743 365 E HN 0.642 nan 8.360 nan 0.000 0.453 366 I N 0.199 120.730 120.570 -0.065 0.000 2.252 366 I HA -0.217 3.953 4.170 0.000 0.000 0.245 366 I C 2.219 178.301 176.117 -0.058 0.000 1.102 366 I CA 0.719 61.971 61.300 -0.081 0.000 1.385 366 I CB -0.266 37.660 38.000 -0.123 0.000 1.064 366 I HN 0.179 nan 8.210 nan 0.000 0.414 367 F N 1.214 121.068 119.950 -0.160 0.000 2.134 367 F HA -0.215 4.312 4.527 0.000 0.000 0.299 367 F C 2.239 178.052 175.800 0.022 0.000 1.097 367 F CA 1.504 59.443 58.000 -0.102 0.000 1.264 367 F CB -0.172 38.776 39.000 -0.086 0.000 1.001 367 F HN -0.119 nan 8.300 nan 0.000 0.479 368 L N 0.179 121.426 121.223 0.041 0.000 2.081 368 L HA -0.237 4.103 4.340 0.000 0.000 0.212 368 L C 2.376 179.158 176.870 -0.147 0.000 1.080 368 L CA 1.679 56.497 54.840 -0.037 0.000 0.754 368 L CB -1.223 40.885 42.059 0.082 0.000 0.893 368 L HN 0.311 nan 8.230 nan 0.000 0.433 369 Q N -1.082 118.642 119.800 -0.127 0.000 2.033 369 Q HA -0.082 4.258 4.340 0.000 0.000 0.196 369 Q C 2.206 178.108 176.000 -0.163 0.000 0.970 369 Q CA 2.015 57.745 55.803 -0.121 0.000 0.828 369 Q CB -0.587 28.100 28.738 -0.085 0.000 0.895 369 Q HN 0.626 nan 8.270 nan 0.000 0.440 370 T N -1.939 112.496 114.554 -0.197 0.000 3.043 370 T HA 0.028 4.378 4.350 0.000 0.000 0.263 370 T C 0.649 175.187 174.700 -0.270 0.000 1.094 370 T CA -0.077 61.911 62.100 -0.188 0.000 1.127 370 T CB 0.124 68.908 68.868 -0.141 0.000 0.905 370 T HN 0.106 nan 8.240 nan 0.000 0.490 371 R N 1.833 122.013 120.500 -0.533 0.000 3.387 371 R HA -0.139 4.201 4.340 0.000 0.000 0.254 371 R C -0.531 175.584 176.300 -0.308 0.000 1.006 371 R CA 0.624 56.262 56.100 -0.769 0.000 0.677 371 R CB -2.777 27.263 30.300 -0.434 0.000 1.063 371 R HN 0.599 nan 8.270 nan 0.000 0.453 372 N N 0.564 119.178 118.700 -0.143 0.000 2.558 372 N HA 0.242 4.982 4.740 0.000 0.000 0.242 372 N C -1.782 173.863 175.510 0.224 0.000 0.979 372 N CA -2.412 50.668 53.050 0.049 0.000 0.931 372 N CB 1.407 39.882 38.487 -0.019 0.000 1.122 372 N HN -0.149 nan 8.380 nan 0.000 0.508 373 P HA -0.141 nan 4.420 nan 0.000 0.216 373 P C 1.102 178.431 177.300 0.048 0.000 1.150 373 P CA 1.102 64.377 63.100 0.293 0.000 0.837 373 P CB 0.507 32.421 31.700 0.358 0.000 0.786 374 Q N -0.156 119.681 119.800 0.060 0.000 2.119 374 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 374 Q C 2.064 178.033 176.000 -0.052 0.000 0.972 374 Q CA 1.819 57.634 55.803 0.020 0.000 0.847 374 Q CB -1.280 27.480 28.738 0.037 0.000 0.903 374 Q HN 0.104 nan 8.270 nan 0.000 0.433 375 A N 0.151 122.929 122.820 -0.069 0.000 1.902 375 A HA -0.035 4.285 4.320 0.000 0.000 0.217 375 A C 2.249 179.697 177.584 -0.226 0.000 1.181 375 A CA 1.779 53.749 52.037 -0.111 0.000 0.623 375 A CB -1.086 17.860 19.000 -0.090 0.000 0.818 375 A HN 0.480 nan 8.150 nan 0.000 0.443 376 A N -0.005 122.585 122.820 -0.384 0.000 1.858 376 A HA 0.158 4.478 4.320 0.000 0.000 0.216 376 A C 2.550 179.703 177.584 -0.718 0.000 1.190 376 A CA 2.201 53.746 52.037 -0.820 0.000 0.617 376 A CB -1.190 16.814 19.000 -1.661 0.000 0.827 376 A HN 1.095 nan 8.150 nan 0.000 0.443 377 A N 0.358 122.849 122.820 -0.548 0.000 1.892 377 A HA -0.249 4.072 4.320 0.000 0.000 0.218 377 A C 1.893 179.499 177.584 0.037 0.000 1.188 377 A CA 2.085 54.124 52.037 0.003 0.000 0.631 377 A CB -0.752 18.360 19.000 0.185 0.000 0.822 377 A HN 0.558 nan 8.150 nan 0.000 0.447 378 N N 0.317 118.993 118.700 -0.040 0.000 2.244 378 N HA -0.058 4.682 4.740 0.000 0.000 0.183 378 N C 1.793 177.265 175.510 -0.063 0.000 1.016 378 N CA 1.504 54.542 53.050 -0.021 0.000 0.866 378 N CB -0.586 37.882 38.487 -0.033 0.000 0.980 378 N HN 0.497 nan 8.380 nan 0.000 0.430 379 A N 0.851 123.588 122.820 -0.138 0.000 1.898 379 A HA 0.097 4.417 4.320 0.000 0.000 0.216 379 A C 2.340 179.817 177.584 -0.178 0.000 1.181 379 A CA 1.758 53.693 52.037 -0.170 0.000 0.620 379 A CB -0.869 17.987 19.000 -0.240 0.000 0.819 379 A HN 0.289 nan 8.150 nan 0.000 0.442 380 A N -1.014 121.691 122.820 -0.191 0.000 1.902 380 A HA -0.205 4.115 4.320 0.000 0.000 0.217 380 A C 2.152 179.572 177.584 -0.273 0.000 1.181 380 A CA 2.153 54.031 52.037 -0.265 0.000 0.623 380 A CB -0.523 18.315 19.000 -0.271 0.000 0.818 380 A HN 0.506 nan 8.150 nan 0.000 0.443 381 Q N -0.106 119.652 119.800 -0.070 0.000 2.084 381 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 381 Q C 2.077 178.100 176.000 0.038 0.000 0.978 381 Q CA 2.112 57.962 55.803 0.078 0.000 0.844 381 Q CB -0.673 28.153 28.738 0.148 0.000 0.898 381 Q HN 0.569 nan 8.270 nan 0.000 0.426 382 A N 0.312 123.127 122.820 -0.010 0.000 1.883 382 A HA -0.171 4.149 4.320 0.000 0.000 0.217 382 A C 1.908 179.485 177.584 -0.011 0.000 1.186 382 A CA 1.637 53.664 52.037 -0.016 0.000 0.624 382 A CB -0.729 18.245 19.000 -0.044 0.000 0.822 382 A HN 0.437 nan 8.150 nan 0.000 0.444 383 I N 0.132 120.676 120.570 -0.043 0.000 2.179 383 I HA -0.239 3.931 4.170 0.000 0.000 0.242 383 I C 2.968 179.159 176.117 0.124 0.000 1.088 383 I CA 1.296 62.573 61.300 -0.038 0.000 1.357 383 I CB -1.786 36.077 38.000 -0.229 0.000 1.051 383 I HN 0.362 nan 8.210 nan 0.000 0.409 384 A N 0.872 123.830 122.820 0.229 0.000 1.892 384 A HA -0.248 4.072 4.320 0.000 0.000 0.218 384 A C 2.020 179.687 177.584 0.138 0.000 1.188 384 A CA 2.247 54.437 52.037 0.256 0.000 0.631 384 A CB -0.781 18.346 19.000 0.211 0.000 0.822 384 A HN 0.390 nan 8.150 nan 0.000 0.447 385 D N -0.577 119.879 120.400 0.093 0.000 2.117 385 D HA -0.158 4.482 4.640 0.000 0.000 0.197 385 D C 2.196 178.522 176.300 0.043 0.000 0.987 385 D CA 1.634 55.669 54.000 0.058 0.000 0.829 385 D CB -0.488 40.337 40.800 0.041 0.000 0.961 385 D HN 0.660 nan 8.370 nan 0.000 0.460 386 Q N 0.074 119.895 119.800 0.036 0.000 2.084 386 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 386 Q C 2.320 178.335 176.000 0.026 0.000 0.978 386 Q CA 1.333 57.147 55.803 0.018 0.000 0.844 386 Q CB 0.050 28.787 28.738 -0.001 0.000 0.898 386 Q HN 0.348 nan 8.270 nan 0.000 0.426 387 V N -3.211 116.736 119.914 0.055 0.000 3.461 387 V HA 0.306 4.426 4.120 0.000 0.000 0.267 387 V C 1.031 177.154 176.094 0.048 0.000 1.186 387 V CA 0.687 63.020 62.300 0.055 0.000 1.154 387 V CB -0.608 31.275 31.823 0.100 0.000 0.802 387 V HN 0.405 nan 8.190 nan 0.000 0.474 388 G N 0.964 109.795 108.800 0.051 0.000 2.314 388 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 388 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 388 G C -0.273 174.653 174.900 0.044 0.000 1.059 388 G CA 0.377 45.501 45.100 0.040 0.000 0.982 388 G HN 0.902 nan 8.290 nan 0.000 0.505 389 L N 0.013 121.274 121.223 0.063 0.000 2.601 389 L HA 0.441 4.781 4.340 0.000 0.000 0.277 389 L C 1.614 178.499 176.870 0.025 0.000 1.219 389 L CA 2.272 57.140 54.840 0.046 0.000 0.915 389 L CB 0.400 42.479 42.059 0.033 0.000 1.160 389 L HN 1.626 nan 8.230 nan 0.000 0.494 390 G N 3.856 112.670 108.800 0.023 0.000 2.254 390 G HA2 -0.313 3.647 3.960 0.000 0.000 0.225 390 G HA3 -0.313 3.647 3.960 0.000 0.000 0.225 390 G C 1.210 176.125 174.900 0.024 0.000 1.003 390 G CA 0.452 45.563 45.100 0.019 0.000 0.622 390 G HN 0.865 nan 8.290 nan 0.000 0.507 391 R N 0.728 121.243 120.500 0.025 0.000 2.152 391 R HA 0.280 4.620 4.340 0.000 0.000 0.232 391 R C 1.458 177.785 176.300 0.044 0.000 1.117 391 R CA 0.834 56.952 56.100 0.030 0.000 0.981 391 R CB -0.308 30.007 30.300 0.025 0.000 0.870 391 R HN 0.432 nan 8.270 nan 0.000 0.451 392 L N 0.000 121.247 121.223 0.040 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.878 54.840 0.064 0.000 0.813 392 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502