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 1axk_1_B DATA FIRST_RESID 1 DATA SEQUENCE FDcAEYRSTN IYGYGLYEVS MKPAKNTGIV SSFFTYTGPA HGTQWDEIDI DATA SEQUENCE EFLGKDTTKV QFNYYTNGVG GHEKVISLGF DASKGFHTYA FDWQPGYIKW DATA SEQUENCE YVDGVLKHTA TANIPSTPGK IMMNLWNGTG VDDWLGSYNG ANPLYAEYDW DATA SEQUENCE VKYTSNASTD YWQNWTDGGG IVNAVNGSGG NYSVNWSNTG NFVVGKGWTT DATA SEQUENCE GSPFRTINYN AGVWAPNGNG YLTLYGWTRS PLIEYYVVDS WGTYRPTGTY DATA SEQUENCE KGTVKSDGGT YDIYTTTRYN APSIDGDRTT FTQYWSVRQS KRPTGSNATI DATA SEQUENCE TFSNHVNAWK SHGMNLGSNW AYQVMATEGY QSSGSSNVTV WGSVFWEPKS DATA SEQUENCE YFNPSTWEKA DGYSNGGVFN cTWRANNVNF TNDGKLKLGL TSSA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.790 175.800 -0.017 0.000 0.967 1 F CA 0.000 58.015 58.000 0.024 0.000 1.383 1 F CB 0.000 39.033 39.000 0.055 0.000 1.145 2 D N 1.817 122.331 120.400 0.190 0.000 2.256 2 D HA 0.705 5.355 4.640 0.016 0.000 0.246 2 D C -0.595 175.770 176.300 0.108 0.000 1.042 2 D CA -0.057 54.001 54.000 0.097 0.000 0.841 2 D CB 1.649 42.501 40.800 0.086 0.000 1.223 2 D HN 0.684 nan 8.370 nan 0.000 0.470 3 c N 0.018 118.666 118.600 0.080 0.000 3.235 3 c HA 1.015 5.595 4.570 0.016 0.000 0.351 3 c C -0.577 173.757 174.090 0.407 0.000 1.520 3 c CA -0.916 55.517 56.329 0.174 0.000 1.474 3 c CB 0.850 43.392 42.510 0.054 0.000 2.019 3 c HN 0.633 nan 8.230 nan 0.000 0.446 4 A N 0.150 123.327 122.820 0.595 0.000 2.486 4 A HA 0.863 5.192 4.320 0.016 0.000 0.300 4 A C -1.127 176.652 177.584 0.325 0.000 1.048 4 A CA -0.116 52.193 52.037 0.452 0.000 0.696 4 A CB 1.448 20.578 19.000 0.217 0.000 1.278 4 A HN 1.054 nan 8.150 nan 0.000 0.405 5 E N 0.847 121.029 120.200 -0.030 0.000 2.304 5 E HA 0.491 4.850 4.350 0.016 0.000 0.277 5 E C -2.391 174.155 176.600 -0.090 0.000 0.898 5 E CA -0.429 55.794 56.400 -0.295 0.000 0.764 5 E CB 1.738 30.743 29.700 -1.158 0.000 1.216 5 E HN 0.629 nan 8.360 nan 0.000 0.419 6 Y N 4.593 124.795 120.300 -0.163 0.000 2.350 6 Y HA 0.500 5.057 4.550 0.012 0.000 0.338 6 Y C -1.055 174.908 175.900 0.104 0.000 0.961 6 Y CA -0.636 57.432 58.100 -0.052 0.000 1.100 6 Y CB 0.995 39.365 38.460 -0.149 0.000 1.179 6 Y HN 0.576 nan 8.280 nan 0.000 0.454 7 R N 2.390 122.904 120.500 0.022 0.000 2.740 7 R HA 0.690 5.040 4.340 0.016 0.000 0.273 7 R C -0.922 175.388 176.300 0.017 0.000 0.998 7 R CA -0.979 55.177 56.100 0.093 0.000 0.900 7 R CB 1.323 31.594 30.300 -0.047 0.000 1.223 7 R HN 0.640 nan 8.270 nan 0.000 0.466 8 S N -0.097 115.425 115.700 -0.297 0.000 2.579 8 S HA 0.002 4.482 4.470 0.016 0.000 0.275 8 S C 1.108 175.505 174.600 -0.339 0.000 1.345 8 S CA 0.125 57.881 58.200 -0.739 0.000 1.031 8 S CB 1.214 63.976 63.200 -0.730 0.000 0.892 8 S HN 0.769 nan 8.310 nan 0.000 0.529 9 T N -0.567 113.789 114.554 -0.330 0.000 3.035 9 T HA 0.098 4.458 4.350 0.016 0.000 0.259 9 T C 0.642 175.207 174.700 -0.224 0.000 1.078 9 T CA 0.120 62.106 62.100 -0.191 0.000 1.132 9 T CB -0.533 68.250 68.868 -0.141 0.000 0.900 9 T HN 0.592 nan 8.240 nan 0.000 0.480 10 N N 1.677 120.184 118.700 -0.322 0.000 2.476 10 N HA 0.529 5.279 4.740 0.016 0.000 0.275 10 N C -0.340 174.866 175.510 -0.506 0.000 1.190 10 N CA -0.568 52.214 53.050 -0.447 0.000 0.977 10 N CB 1.654 39.742 38.487 -0.664 0.000 1.200 10 N HN 0.478 nan 8.380 nan 0.000 0.515 11 I N -1.641 118.565 120.570 -0.607 0.000 2.648 11 I HA 0.538 4.718 4.170 0.016 0.000 0.304 11 I C -1.293 174.367 176.117 -0.762 0.000 1.009 11 I CA -0.764 60.268 61.300 -0.446 0.000 1.114 11 I CB 1.177 39.032 38.000 -0.242 0.000 1.293 11 I HN 0.326 nan 8.210 nan 0.000 0.449 12 Y N 2.282 122.486 120.300 -0.160 0.000 2.512 12 Y HA 0.743 5.301 4.550 0.014 0.000 0.348 12 Y C 0.662 176.549 175.900 -0.022 0.000 0.990 12 Y CA -0.489 57.466 58.100 -0.243 0.000 1.033 12 Y CB 2.258 40.434 38.460 -0.474 0.000 1.259 12 Y HN 0.827 nan 8.280 nan 0.000 0.461 13 G N 0.026 108.838 108.800 0.020 0.000 3.019 13 G HA2 0.261 4.231 3.960 0.016 0.000 0.152 13 G HA3 0.261 4.231 3.960 0.016 0.000 0.152 13 G C -1.293 173.488 174.900 -0.199 0.000 1.320 13 G CA -0.570 44.403 45.100 -0.212 0.000 1.013 13 G HN 0.406 nan 8.290 nan 0.000 0.593 14 Y N 0.419 120.468 120.300 -0.417 0.000 2.702 14 Y HA 0.421 4.981 4.550 0.016 0.000 0.336 14 Y C 1.132 177.138 175.900 0.177 0.000 1.235 14 Y CA 0.780 58.664 58.100 -0.361 0.000 1.492 14 Y CB 0.435 38.659 38.460 -0.393 0.000 1.308 14 Y HN 0.907 nan 8.280 nan 0.000 0.589 15 G N 0.794 109.882 108.800 0.480 0.000 2.369 15 G HA2 0.276 4.245 3.960 0.016 0.000 0.293 15 G HA3 0.276 4.245 3.960 0.016 0.000 0.293 15 G C -2.456 172.682 174.900 0.396 0.000 1.301 15 G CA -1.198 44.099 45.100 0.329 0.000 0.913 15 G HN 0.588 nan 8.290 nan 0.000 0.540 16 L N 0.048 121.340 121.223 0.115 0.000 2.295 16 L HA 0.850 5.199 4.340 0.016 0.000 0.285 16 L C -1.292 175.633 176.870 0.092 0.000 1.035 16 L CA -1.098 53.857 54.840 0.192 0.000 0.806 16 L CB 0.843 42.936 42.059 0.056 0.000 1.214 16 L HN 0.518 nan 8.230 nan 0.000 0.426 17 Y N 3.527 123.912 120.300 0.142 0.000 2.328 17 Y HA 0.581 5.140 4.550 0.015 0.000 0.336 17 Y C -0.120 175.807 175.900 0.045 0.000 0.960 17 Y CA -0.497 57.676 58.100 0.121 0.000 1.134 17 Y CB 1.498 39.834 38.460 -0.206 0.000 1.166 17 Y HN 0.592 nan 8.280 nan 0.000 0.464 18 E N 1.856 122.199 120.200 0.239 0.000 2.312 18 E HA 0.739 5.098 4.350 0.016 0.000 0.267 18 E C -1.593 174.923 176.600 -0.139 0.000 0.894 18 E CA -1.175 55.297 56.400 0.120 0.000 0.773 18 E CB 3.389 33.282 29.700 0.321 0.000 1.241 18 E HN 0.322 nan 8.360 nan 0.000 0.432 19 V N 0.879 120.535 119.914 -0.430 0.000 3.012 19 V HA 0.484 4.614 4.120 0.016 0.000 0.307 19 V C -1.548 174.101 176.094 -0.742 0.000 1.166 19 V CA -0.403 61.470 62.300 -0.713 0.000 0.974 19 V CB 2.305 33.490 31.823 -1.062 0.000 1.040 19 V HN 0.631 nan 8.190 nan 0.000 0.428 20 S N 7.670 122.691 115.700 -1.133 0.000 2.438 20 S HA 0.845 5.325 4.470 0.016 0.000 0.316 20 S C -0.595 173.891 174.600 -0.189 0.000 1.084 20 S CA -0.515 57.225 58.200 -0.765 0.000 1.107 20 S CB 0.281 62.752 63.200 -1.215 0.000 0.981 20 S HN 0.996 nan 8.310 nan 0.000 0.466 21 M N 2.970 122.624 119.600 0.089 0.000 2.721 21 M HA 0.596 5.085 4.480 0.016 0.000 0.271 21 M C -1.701 174.457 176.300 -0.236 0.000 1.259 21 M CA -1.002 54.275 55.300 -0.038 0.000 0.835 21 M CB 2.003 34.420 32.600 -0.305 0.000 1.689 21 M HN 0.418 nan 8.290 nan 0.000 0.470 22 K N 2.028 122.076 120.400 -0.588 0.000 2.690 22 K HA 0.547 4.876 4.320 0.016 0.000 0.243 22 K C -3.011 173.237 176.600 -0.587 0.000 0.982 22 K CA -1.370 54.516 56.287 -0.669 0.000 0.955 22 K CB 2.037 33.899 32.500 -1.062 0.000 1.185 22 K HN 0.444 nan 8.250 nan 0.000 0.467 23 P HA 0.070 nan 4.420 nan 0.000 0.272 23 P C -0.571 176.538 177.300 -0.318 0.000 1.240 23 P CA -0.333 62.476 63.100 -0.484 0.000 0.791 23 P CB 0.855 32.207 31.700 -0.580 0.000 0.978 24 A N 1.644 124.324 122.820 -0.233 0.000 2.351 24 A HA 0.325 4.654 4.320 0.016 0.000 0.257 24 A C 0.260 177.723 177.584 -0.202 0.000 1.087 24 A CA -0.191 51.714 52.037 -0.220 0.000 0.798 24 A CB -0.062 18.821 19.000 -0.194 0.000 1.033 24 A HN 0.555 nan 8.150 nan 0.000 0.488 25 K N 1.181 121.467 120.400 -0.190 0.000 2.323 25 K HA 0.530 4.860 4.320 0.016 0.000 0.259 25 K C -1.326 175.189 176.600 -0.142 0.000 0.947 25 K CA -0.384 55.809 56.287 -0.157 0.000 0.819 25 K CB 0.750 33.169 32.500 -0.136 0.000 1.109 25 K HN 0.853 nan 8.250 nan 0.000 0.429 26 N N 1.043 119.663 118.700 -0.133 0.000 4.451 26 N HA -0.033 4.717 4.740 0.016 0.000 0.195 26 N C -1.738 173.705 175.510 -0.111 0.000 1.087 26 N CA -0.359 52.629 53.050 -0.104 0.000 1.025 26 N CB 1.588 40.033 38.487 -0.070 0.000 1.603 26 N HN 0.483 nan 8.380 nan 0.000 0.631 27 T N 1.044 115.545 114.554 -0.089 0.000 2.932 27 T HA 0.422 4.782 4.350 0.016 0.000 0.312 27 T C 1.367 176.029 174.700 -0.064 0.000 1.071 27 T CA 2.064 64.106 62.100 -0.097 0.000 1.128 27 T CB -0.185 68.635 68.868 -0.080 0.000 0.984 27 T HN 1.155 nan 8.240 nan 0.000 0.549 28 G N 2.992 111.709 108.800 -0.139 0.000 2.199 28 G HA2 -0.193 3.776 3.960 0.016 0.000 0.254 28 G HA3 -0.193 3.776 3.960 0.016 0.000 0.254 28 G C 0.247 174.917 174.900 -0.382 0.000 0.982 28 G CA 0.355 45.363 45.100 -0.154 0.000 0.632 28 G HN 1.269 nan 8.290 nan 0.000 0.529 29 I N -2.351 117.936 120.570 -0.471 0.000 3.067 29 I HA 0.909 5.089 4.170 0.016 0.000 0.312 29 I C -0.413 175.250 176.117 -0.757 0.000 1.073 29 I CA -1.655 59.247 61.300 -0.663 0.000 1.016 29 I CB 2.428 40.115 38.000 -0.521 0.000 1.227 29 I HN -0.044 nan 8.210 nan 0.000 0.456 30 V N 2.077 121.400 119.914 -0.985 0.000 2.709 30 V HA 0.489 4.618 4.120 0.016 0.000 0.308 30 V C -0.324 175.488 176.094 -0.470 0.000 1.062 30 V CA -0.347 61.459 62.300 -0.822 0.000 0.901 30 V CB 1.932 33.045 31.823 -1.184 0.000 1.003 30 V HN 0.881 nan 8.190 nan 0.000 0.425 31 S N 2.669 118.290 115.700 -0.131 0.000 2.482 31 S HA 0.877 5.356 4.470 0.016 0.000 0.303 31 S C -0.209 174.595 174.600 0.340 0.000 1.091 31 S CA -0.589 57.679 58.200 0.114 0.000 1.057 31 S CB 1.824 65.061 63.200 0.063 0.000 1.031 31 S HN 1.058 nan 8.310 nan 0.000 0.485 32 S N 1.646 117.663 115.700 0.529 0.000 2.671 32 S HA 0.859 5.338 4.470 0.016 0.000 0.277 32 S C -1.544 173.578 174.600 0.869 0.000 1.165 32 S CA -0.838 57.756 58.200 0.657 0.000 0.822 32 S CB 1.440 64.996 63.200 0.593 0.000 1.150 32 S HN 0.591 nan 8.310 nan 0.000 0.479 33 F N 1.801 122.182 119.950 0.720 0.000 2.573 33 F HA 0.802 5.338 4.527 0.015 0.000 0.316 33 F C -1.737 174.529 175.800 0.777 0.000 1.148 33 F CA -1.149 57.232 58.000 0.635 0.000 0.940 33 F CB 1.475 40.821 39.000 0.577 0.000 1.214 33 F HN 0.876 nan 8.300 nan 0.000 0.448 34 F N 1.491 121.312 119.950 -0.216 0.000 2.770 34 F HA 0.686 5.223 4.527 0.017 0.000 0.313 34 F C -1.426 174.318 175.800 -0.095 0.000 1.154 34 F CA -0.936 57.068 58.000 0.007 0.000 0.923 34 F CB 0.782 39.913 39.000 0.219 0.000 1.301 34 F HN 0.473 nan 8.300 nan 0.000 0.449 35 T N -0.201 114.392 114.554 0.066 0.000 2.902 35 T HA 0.674 5.033 4.350 0.016 0.000 0.283 35 T C -1.606 173.193 174.700 0.165 0.000 1.009 35 T CA -0.618 61.433 62.100 -0.081 0.000 1.051 35 T CB 1.947 70.660 68.868 -0.258 0.000 0.999 35 T HN 0.969 nan 8.240 nan 0.000 0.474 36 Y N 0.373 120.658 120.300 -0.024 0.000 2.479 36 Y HA 0.585 5.144 4.550 0.015 0.000 0.338 36 Y C -0.829 175.046 175.900 -0.041 0.000 1.055 36 Y CA -0.506 57.663 58.100 0.116 0.000 1.023 36 Y CB 2.429 41.047 38.460 0.264 0.000 1.287 36 Y HN 1.009 nan 8.280 nan 0.000 0.447 37 T N 3.499 117.591 114.554 -0.771 0.000 2.923 37 T HA 0.812 5.172 4.350 0.016 0.000 0.311 37 T C -0.858 173.432 174.700 -0.684 0.000 1.183 37 T CA 0.156 61.921 62.100 -0.559 0.000 1.020 37 T CB 1.278 70.014 68.868 -0.219 0.000 1.165 37 T HN 1.295 nan 8.240 nan 0.000 0.482 38 G N 3.241 111.929 108.800 -0.187 0.000 2.490 38 G HA2 0.489 4.458 3.960 0.016 0.000 0.308 38 G HA3 0.489 4.458 3.960 0.016 0.000 0.308 38 G C -2.485 172.466 174.900 0.086 0.000 1.286 38 G CA -0.648 44.411 45.100 -0.068 0.000 0.825 38 G HN 0.441 nan 8.290 nan 0.000 0.479 39 P HA -0.146 nan 4.420 nan 0.000 0.217 39 P C 1.971 179.247 177.300 -0.041 0.000 1.158 39 P CA 2.799 65.904 63.100 0.008 0.000 0.887 39 P CB 0.141 31.830 31.700 -0.018 0.000 0.792 40 A N -1.674 121.081 122.820 -0.108 0.000 2.239 40 A HA -0.142 4.187 4.320 0.016 0.000 0.209 40 A C 1.186 178.516 177.584 -0.424 0.000 1.171 40 A CA 1.094 52.963 52.037 -0.281 0.000 0.768 40 A CB -1.119 17.624 19.000 -0.430 0.000 0.790 40 A HN 0.355 nan 8.150 nan 0.000 0.478 41 H N -1.774 117.301 119.070 0.008 0.000 2.923 41 H HA 0.278 4.843 4.556 0.015 0.000 0.268 41 H C 1.361 176.679 175.328 -0.017 0.000 1.148 41 H CA 0.339 56.384 56.048 -0.005 0.000 1.146 41 H CB 0.307 30.072 29.762 0.005 0.000 1.607 41 H HN 0.572 nan 8.280 nan 0.000 0.566 42 G N 2.481 111.306 108.800 0.042 0.000 2.160 42 G HA2 -0.303 3.667 3.960 0.016 0.000 0.251 42 G HA3 -0.303 3.667 3.960 0.016 0.000 0.251 42 G C 0.532 175.454 174.900 0.037 0.000 1.008 42 G CA 0.845 45.959 45.100 0.025 0.000 0.724 42 G HN 0.639 nan 8.290 nan 0.000 0.514 43 T N -3.364 111.222 114.554 0.052 0.000 2.831 43 T HA 0.713 5.072 4.350 0.016 0.000 0.287 43 T C 0.274 175.013 174.700 0.065 0.000 1.070 43 T CA 0.087 62.217 62.100 0.050 0.000 1.010 43 T CB 1.639 70.531 68.868 0.040 0.000 1.264 43 T HN 0.902 nan 8.240 nan 0.000 0.532 44 Q N 0.002 119.847 119.800 0.075 0.000 2.492 44 Q HA 0.147 4.496 4.340 0.016 0.000 0.238 44 Q C -0.938 175.152 176.000 0.151 0.000 1.045 44 Q CA -0.831 55.041 55.803 0.116 0.000 0.934 44 Q CB 0.426 29.226 28.738 0.103 0.000 1.276 44 Q HN 0.734 nan 8.270 nan 0.000 0.521 45 W N 3.024 124.304 121.300 -0.034 0.000 2.497 45 W HA 0.279 4.949 4.660 0.017 0.000 0.354 45 W C -1.591 174.904 176.519 -0.039 0.000 1.111 45 W CA -0.808 56.483 57.345 -0.091 0.000 1.510 45 W CB -0.109 29.337 29.460 -0.024 0.000 1.466 45 W HN 0.609 nan 8.180 nan 0.000 0.409 46 D N 4.058 124.551 120.400 0.156 0.000 2.391 46 D HA 0.287 4.937 4.640 0.016 0.000 0.245 46 D C -0.900 175.427 176.300 0.044 0.000 1.069 46 D CA -0.144 53.888 54.000 0.052 0.000 0.831 46 D CB 1.629 42.456 40.800 0.044 0.000 1.204 46 D HN 0.466 nan 8.370 nan 0.000 0.503 47 E N 2.103 122.354 120.200 0.085 0.000 2.372 47 E HA 0.559 4.918 4.350 0.016 0.000 0.279 47 E C -1.550 175.093 176.600 0.072 0.000 0.946 47 E CA -0.644 55.867 56.400 0.185 0.000 0.769 47 E CB 1.571 31.623 29.700 0.588 0.000 1.230 47 E HN 0.317 nan 8.360 nan 0.000 0.442 48 I N 2.866 123.387 120.570 -0.082 0.000 2.533 48 I HA 0.387 4.566 4.170 0.016 0.000 0.290 48 I C -0.966 175.131 176.117 -0.034 0.000 1.056 48 I CA -0.790 60.354 61.300 -0.260 0.000 1.057 48 I CB 1.912 39.290 38.000 -1.036 0.000 1.240 48 I HN 0.426 nan 8.210 nan 0.000 0.423 49 D N 6.834 127.377 120.400 0.237 0.000 2.433 49 D HA 0.608 5.258 4.640 0.016 0.000 0.236 49 D C -0.627 176.063 176.300 0.650 0.000 1.026 49 D CA -0.253 54.016 54.000 0.449 0.000 0.884 49 D CB 3.121 44.141 40.800 0.367 0.000 1.384 49 D HN 0.257 nan 8.370 nan 0.000 0.477 50 I N 1.345 122.322 120.570 0.678 0.000 2.476 50 I HA 0.199 4.378 4.170 0.016 0.000 0.281 50 I C -0.492 175.789 176.117 0.273 0.000 1.040 50 I CA -0.416 61.244 61.300 0.600 0.000 1.094 50 I CB 1.671 40.169 38.000 0.829 0.000 1.219 50 I HN 0.073 nan 8.210 nan 0.000 0.450 51 E N 5.486 125.653 120.200 -0.055 0.000 2.210 51 E HA 0.489 4.848 4.350 0.016 0.000 0.266 51 E C -1.467 174.810 176.600 -0.539 0.000 0.883 51 E CA -0.665 55.658 56.400 -0.128 0.000 0.761 51 E CB 2.416 32.132 29.700 0.026 0.000 1.156 51 E HN 0.290 nan 8.360 nan 0.000 0.412 52 F N 3.182 123.068 119.950 -0.107 0.000 2.334 52 F HA 0.229 4.765 4.527 0.015 0.000 0.367 52 F C -0.484 175.158 175.800 -0.263 0.000 1.115 52 F CA -0.967 56.915 58.000 -0.197 0.000 1.116 52 F CB 0.485 39.363 39.000 -0.203 0.000 1.230 52 F HN 0.191 nan 8.300 nan 0.000 0.484 53 L N 3.469 124.567 121.223 -0.209 0.000 2.385 53 L HA 0.237 4.587 4.340 0.016 0.000 0.281 53 L C 1.658 178.382 176.870 -0.244 0.000 1.106 53 L CA -0.070 54.572 54.840 -0.331 0.000 0.856 53 L CB 0.128 41.954 42.059 -0.387 0.000 1.186 53 L HN 0.815 nan 8.230 nan 0.000 0.453 54 G N 3.651 112.289 108.800 -0.270 0.000 2.499 54 G HA2 -0.298 3.671 3.960 0.016 0.000 0.221 54 G HA3 -0.298 3.671 3.960 0.016 0.000 0.221 54 G C 1.403 176.196 174.900 -0.179 0.000 1.109 54 G CA 0.969 45.944 45.100 -0.208 0.000 0.749 54 G HN 0.818 nan 8.290 nan 0.000 0.568 55 K N -0.790 119.492 120.400 -0.197 0.000 2.280 55 K HA -0.023 4.307 4.320 0.016 0.000 0.202 55 K C 0.233 176.758 176.600 -0.126 0.000 1.047 55 K CA 1.268 57.463 56.287 -0.153 0.000 0.942 55 K CB 0.292 32.700 32.500 -0.154 0.000 0.739 55 K HN 0.173 nan 8.250 nan 0.000 0.457 56 D N 0.791 121.113 120.400 -0.130 0.000 2.337 56 D HA 0.024 4.674 4.640 0.016 0.000 0.238 56 D C -0.389 175.851 176.300 -0.100 0.000 1.331 56 D CA -0.400 53.535 54.000 -0.109 0.000 0.967 56 D CB 1.223 41.957 40.800 -0.109 0.000 1.382 56 D HN 0.180 nan 8.370 nan 0.000 0.549 57 T N -0.876 113.629 114.554 -0.082 0.000 3.317 57 T HA 0.007 4.366 4.350 0.016 0.000 0.250 57 T C 1.349 176.009 174.700 -0.067 0.000 1.106 57 T CA 0.594 62.664 62.100 -0.051 0.000 0.986 57 T CB -0.360 68.466 68.868 -0.070 0.000 1.010 57 T HN 0.297 nan 8.240 nan 0.000 0.560 58 T N -1.945 112.546 114.554 -0.106 0.000 3.086 58 T HA 0.361 4.721 4.350 0.016 0.000 0.250 58 T C 0.307 174.881 174.700 -0.209 0.000 1.074 58 T CA -0.463 61.536 62.100 -0.169 0.000 0.988 58 T CB -0.023 68.764 68.868 -0.133 0.000 0.988 58 T HN 0.345 nan 8.240 nan 0.000 0.530 59 K N 0.124 120.424 120.400 -0.166 0.000 2.395 59 K HA 0.765 5.095 4.320 0.016 0.000 0.247 59 K C -1.731 174.724 176.600 -0.242 0.000 0.973 59 K CA -0.984 55.177 56.287 -0.210 0.000 0.828 59 K CB 3.087 35.470 32.500 -0.196 0.000 1.272 59 K HN 0.019 nan 8.250 nan 0.000 0.439 60 V N 1.111 120.786 119.914 -0.398 0.000 2.876 60 V HA 0.376 4.505 4.120 0.016 0.000 0.312 60 V C -1.658 173.953 176.094 -0.804 0.000 1.085 60 V CA -0.459 61.433 62.300 -0.679 0.000 0.945 60 V CB 2.018 33.417 31.823 -0.707 0.000 1.017 60 V HN 0.803 nan 8.190 nan 0.000 0.428 61 Q N 3.800 123.152 119.800 -0.747 0.000 2.333 61 Q HA 0.577 4.926 4.340 0.016 0.000 0.267 61 Q C -2.050 173.627 176.000 -0.538 0.000 1.012 61 Q CA -0.584 54.858 55.803 -0.601 0.000 0.824 61 Q CB 1.806 30.398 28.738 -0.243 0.000 1.290 61 Q HN 0.662 nan 8.270 nan 0.000 0.449 62 F N 2.338 122.040 119.950 -0.412 0.000 2.450 62 F HA 0.604 5.140 4.527 0.015 0.000 0.332 62 F C 0.441 176.020 175.800 -0.368 0.000 1.093 62 F CA -0.855 56.786 58.000 -0.600 0.000 1.003 62 F CB 1.578 39.679 39.000 -1.497 0.000 1.151 62 F HN 0.587 nan 8.300 nan 0.000 0.474 63 N N 0.653 119.423 118.700 0.116 0.000 3.179 63 N HA 0.569 5.319 4.740 0.016 0.000 0.250 63 N C -2.018 173.735 175.510 0.404 0.000 1.507 63 N CA -0.713 52.421 53.050 0.140 0.000 0.883 63 N CB 1.865 40.364 38.487 0.018 0.000 1.435 63 N HN 0.506 nan 8.380 nan 0.000 0.532 64 Y N -1.972 118.370 120.300 0.069 0.000 2.620 64 Y HA 0.609 5.168 4.550 0.015 0.000 0.331 64 Y C -2.201 173.622 175.900 -0.129 0.000 1.173 64 Y CA -1.047 57.070 58.100 0.030 0.000 1.076 64 Y CB 0.427 38.880 38.460 -0.012 0.000 1.336 64 Y HN 0.392 nan 8.280 nan 0.000 0.459 65 Y N 0.749 121.049 120.300 0.000 0.000 2.391 65 Y HA 0.727 5.287 4.550 0.016 0.000 0.341 65 Y C -0.512 175.292 175.900 -0.160 0.000 0.965 65 Y CA -0.893 57.030 58.100 -0.295 0.000 1.067 65 Y CB 2.848 40.771 38.460 -0.895 0.000 1.199 65 Y HN 0.752 nan 8.280 nan 0.000 0.450 66 T N 3.253 117.814 114.554 0.013 0.000 2.881 66 T HA 0.197 4.556 4.350 0.016 0.000 0.291 66 T C -0.367 174.350 174.700 0.028 0.000 0.990 66 T CA -0.962 61.180 62.100 0.070 0.000 0.976 66 T CB 0.598 69.560 68.868 0.157 0.000 0.970 66 T HN 0.644 nan 8.240 nan 0.000 0.438 67 N N 2.107 120.834 118.700 0.045 0.000 2.725 67 N HA -0.222 4.527 4.740 0.016 0.000 0.251 67 N C 1.127 176.663 175.510 0.044 0.000 1.031 67 N CA 1.833 54.923 53.050 0.067 0.000 0.720 67 N CB -1.253 37.276 38.487 0.069 0.000 0.930 67 N HN 1.333 nan 8.380 nan 0.000 0.543 68 G N -2.533 106.244 108.800 -0.038 0.000 2.168 68 G HA2 -0.288 3.682 3.960 0.016 0.000 0.263 68 G HA3 -0.288 3.682 3.960 0.016 0.000 0.263 68 G C 0.026 174.824 174.900 -0.170 0.000 0.977 68 G CA 0.490 45.531 45.100 -0.098 0.000 0.659 68 G HN 0.792 nan 8.290 nan 0.000 0.533 69 V N 0.698 120.529 119.914 -0.138 0.000 2.370 69 V HA 0.746 4.875 4.120 0.016 0.000 0.283 69 V C 1.124 177.012 176.094 -0.344 0.000 1.023 69 V CA 0.211 62.415 62.300 -0.160 0.000 0.857 69 V CB 1.128 32.891 31.823 -0.100 0.000 0.985 69 V HN 0.563 nan 8.190 nan 0.000 0.443 70 G N 2.700 111.153 108.800 -0.579 0.000 3.227 70 G HA2 0.573 4.542 3.960 0.016 0.000 0.171 70 G HA3 0.573 4.542 3.960 0.016 0.000 0.171 70 G C 0.865 175.087 174.900 -1.130 0.000 1.463 70 G CA -0.009 44.370 45.100 -1.202 0.000 1.016 70 G HN 1.669 nan 8.290 nan 0.000 0.594 71 G N -1.555 106.706 108.800 -0.897 0.000 2.136 71 G HA2 -0.204 3.765 3.960 0.016 0.000 0.242 71 G HA3 -0.204 3.765 3.960 0.016 0.000 0.242 71 G C 0.292 174.746 174.900 -0.742 0.000 0.989 71 G CA 0.910 45.580 45.100 -0.716 0.000 0.682 71 G HN 0.920 nan 8.290 nan 0.000 0.522 72 H N -0.111 118.672 119.070 -0.478 0.000 2.475 72 H HA 0.434 4.999 4.556 0.016 0.000 0.276 72 H C 0.540 175.712 175.328 -0.260 0.000 1.126 72 H CA -0.371 55.450 56.048 -0.378 0.000 1.023 72 H CB 0.432 29.800 29.762 -0.657 0.000 1.669 72 H HN 0.419 nan 8.280 nan 0.000 0.573 73 E N 1.969 122.045 120.200 -0.207 0.000 2.452 73 E HA 0.101 4.461 4.350 0.016 0.000 0.261 73 E C 0.168 176.641 176.600 -0.212 0.000 0.987 73 E CA 0.333 56.612 56.400 -0.201 0.000 0.926 73 E CB 0.462 30.028 29.700 -0.223 0.000 0.934 73 E HN 0.116 nan 8.360 nan 0.000 0.452 74 K N 1.926 122.147 120.400 -0.299 0.000 2.615 74 K HA 0.344 4.673 4.320 0.016 0.000 0.249 74 K C -1.973 174.352 176.600 -0.459 0.000 0.977 74 K CA -0.613 55.428 56.287 -0.411 0.000 0.833 74 K CB 1.127 33.170 32.500 -0.762 0.000 1.208 74 K HN 0.268 nan 8.250 nan 0.000 0.443 75 V N 6.276 125.976 119.914 -0.357 0.000 2.398 75 V HA 0.588 4.718 4.120 0.016 0.000 0.286 75 V C 0.120 176.017 176.094 -0.329 0.000 1.026 75 V CA -0.741 61.341 62.300 -0.364 0.000 0.868 75 V CB 0.736 32.420 31.823 -0.233 0.000 0.982 75 V HN 0.761 nan 8.190 nan 0.000 0.443 76 I N 1.228 121.562 120.570 -0.394 0.000 2.785 76 I HA 0.705 4.884 4.170 0.016 0.000 0.302 76 I C 0.034 176.024 176.117 -0.213 0.000 1.069 76 I CA -0.454 60.700 61.300 -0.243 0.000 1.045 76 I CB 2.323 40.229 38.000 -0.157 0.000 1.236 76 I HN 0.349 nan 8.210 nan 0.000 0.429 77 S N 3.987 119.600 115.700 -0.145 0.000 2.505 77 S HA 0.378 4.858 4.470 0.016 0.000 0.276 77 S C 1.019 175.513 174.600 -0.176 0.000 1.274 77 S CA -0.570 57.540 58.200 -0.150 0.000 1.053 77 S CB 0.842 63.981 63.200 -0.101 0.000 0.919 77 S HN 0.596 nan 8.310 nan 0.000 0.490 78 L N 2.830 123.868 121.223 -0.309 0.000 2.179 78 L HA 0.181 4.530 4.340 0.016 0.000 0.208 78 L C 1.989 178.581 176.870 -0.463 0.000 1.096 78 L CA 0.638 55.156 54.840 -0.537 0.000 0.779 78 L CB -0.536 40.821 42.059 -1.170 0.000 0.922 78 L HN 0.954 nan 8.230 nan 0.000 0.443 79 G N 0.153 108.784 108.800 -0.282 0.000 2.157 79 G HA2 -0.293 3.677 3.960 0.016 0.000 0.248 79 G HA3 -0.293 3.677 3.960 0.016 0.000 0.248 79 G C 0.111 175.057 174.900 0.076 0.000 0.979 79 G CA 0.222 45.295 45.100 -0.045 0.000 0.650 79 G HN 0.372 nan 8.290 nan 0.000 0.529 80 F N -2.159 117.790 119.950 -0.001 0.000 2.773 80 F HA 0.697 5.233 4.527 0.015 0.000 0.314 80 F C -1.196 174.584 175.800 -0.033 0.000 1.160 80 F CA -1.743 56.253 58.000 -0.008 0.000 0.920 80 F CB 0.694 39.695 39.000 0.002 0.000 1.323 80 F HN -0.044 nan 8.300 nan 0.000 0.457 81 D N 1.210 121.764 120.400 0.256 0.000 2.313 81 D HA 0.460 5.109 4.640 0.016 0.000 0.239 81 D C 0.878 177.327 176.300 0.250 0.000 1.142 81 D CA 0.296 54.371 54.000 0.126 0.000 0.847 81 D CB 2.002 42.843 40.800 0.069 0.000 1.082 81 D HN 0.860 nan 8.370 nan 0.000 0.480 82 A N 2.960 125.861 122.820 0.136 0.000 2.019 82 A HA -0.150 4.180 4.320 0.016 0.000 0.219 82 A C 1.939 179.499 177.584 -0.041 0.000 1.164 82 A CA 1.583 53.704 52.037 0.139 0.000 0.644 82 A CB -0.280 18.729 19.000 0.015 0.000 0.805 82 A HN 0.575 nan 8.150 nan 0.000 0.449 83 S N -0.982 114.670 115.700 -0.080 0.000 2.603 83 S HA 0.035 4.515 4.470 0.016 0.000 0.220 83 S C 1.214 175.742 174.600 -0.120 0.000 0.967 83 S CA 0.562 58.669 58.200 -0.154 0.000 0.920 83 S CB -0.003 63.106 63.200 -0.151 0.000 0.773 83 S HN 0.430 nan 8.310 nan 0.000 0.529 84 K N 1.013 121.390 120.400 -0.037 0.000 2.361 84 K HA 0.399 4.729 4.320 0.016 0.000 0.194 84 K C 0.962 177.529 176.600 -0.055 0.000 1.032 84 K CA 0.517 56.785 56.287 -0.033 0.000 1.048 84 K CB 0.326 32.838 32.500 0.020 0.000 0.842 84 K HN 0.470 nan 8.250 nan 0.000 0.526 85 G N 0.131 108.889 108.800 -0.070 0.000 2.608 85 G HA2 0.492 4.461 3.960 0.016 0.000 0.291 85 G HA3 0.492 4.461 3.960 0.016 0.000 0.291 85 G C -1.600 173.176 174.900 -0.207 0.000 1.425 85 G CA -0.897 44.129 45.100 -0.123 0.000 0.787 85 G HN -0.082 nan 8.290 nan 0.000 0.484 86 F N 1.274 121.158 119.950 -0.110 0.000 2.412 86 F HA 0.490 5.026 4.527 0.015 0.000 0.348 86 F C 1.140 176.762 175.800 -0.296 0.000 1.102 86 F CA 0.322 58.251 58.000 -0.118 0.000 1.196 86 F CB 1.047 39.971 39.000 -0.127 0.000 1.144 86 F HN 0.218 nan 8.300 nan 0.000 0.541 87 H N 0.277 119.354 119.070 0.012 0.000 2.907 87 H HA 0.396 4.962 4.556 0.016 0.000 0.361 87 H C -0.937 174.226 175.328 -0.274 0.000 1.194 87 H CA -0.969 54.970 56.048 -0.182 0.000 1.152 87 H CB 2.237 31.799 29.762 -0.332 0.000 1.867 87 H HN 0.336 nan 8.280 nan 0.000 0.561 88 T N 2.119 116.534 114.554 -0.231 0.000 2.771 88 T HA 0.394 4.753 4.350 0.016 0.000 0.281 88 T C -0.908 173.619 174.700 -0.288 0.000 0.982 88 T CA -0.526 61.461 62.100 -0.189 0.000 0.978 88 T CB 0.068 68.953 68.868 0.028 0.000 0.930 88 T HN 0.242 nan 8.240 nan 0.000 0.447 89 Y N 1.060 121.472 120.300 0.186 0.000 2.446 89 Y HA 0.736 5.295 4.550 0.015 0.000 0.345 89 Y C 0.205 176.267 175.900 0.270 0.000 0.984 89 Y CA -1.056 57.252 58.100 0.347 0.000 1.058 89 Y CB 1.912 40.669 38.460 0.495 0.000 1.220 89 Y HN 0.832 nan 8.280 nan 0.000 0.455 90 A N 2.346 125.488 122.820 0.536 0.000 2.609 90 A HA 0.906 5.235 4.320 0.016 0.000 0.291 90 A C -1.991 175.894 177.584 0.503 0.000 1.096 90 A CA -0.773 51.506 52.037 0.404 0.000 0.684 90 A CB 1.220 20.422 19.000 0.337 0.000 1.282 90 A HN 0.675 nan 8.150 nan 0.000 0.412 91 F N -0.456 119.736 119.950 0.404 0.000 2.591 91 F HA 0.712 5.248 4.527 0.016 0.000 0.309 91 F C -0.935 175.041 175.800 0.293 0.000 1.098 91 F CA -1.163 56.888 58.000 0.084 0.000 0.937 91 F CB 1.572 40.286 39.000 -0.478 0.000 1.250 91 F HN 0.416 nan 8.300 nan 0.000 0.447 92 D N 2.554 123.246 120.400 0.486 0.000 2.329 92 D HA 0.175 4.824 4.640 0.016 0.000 0.232 92 D C -1.704 174.872 176.300 0.461 0.000 1.088 92 D CA -0.093 54.207 54.000 0.500 0.000 0.835 92 D CB 0.795 41.903 40.800 0.512 0.000 1.078 92 D HN 0.643 nan 8.370 nan 0.000 0.495 93 W N 5.901 127.416 121.300 0.358 0.000 2.314 93 W HA 0.406 5.074 4.660 0.015 0.000 0.310 93 W C -1.295 175.285 176.519 0.102 0.000 1.075 93 W CA -0.663 56.798 57.345 0.193 0.000 1.253 93 W CB 0.562 30.249 29.460 0.379 0.000 1.238 93 W HN 0.258 nan 8.180 nan 0.000 0.440 94 Q N 6.651 126.318 119.800 -0.221 0.000 2.458 94 Q HA 0.334 4.684 4.340 0.016 0.000 0.282 94 Q C -1.700 173.741 176.000 -0.932 0.000 1.106 94 Q CA -1.995 53.351 55.803 -0.761 0.000 0.814 94 Q CB 1.413 29.504 28.738 -1.078 0.000 1.425 94 Q HN 0.185 nan 8.270 nan 0.000 0.437 95 P HA -0.152 nan 4.420 nan 0.000 0.216 95 P C 0.741 177.824 177.300 -0.362 0.000 1.150 95 P CA 1.792 64.349 63.100 -0.905 0.000 0.843 95 P CB 0.185 31.446 31.700 -0.731 0.000 0.787 96 G N -2.948 105.652 108.800 -0.334 0.000 3.277 96 G HA2 0.344 4.313 3.960 0.016 0.000 0.243 96 G HA3 0.344 4.313 3.960 0.016 0.000 0.243 96 G C -0.276 174.677 174.900 0.089 0.000 1.107 96 G CA 0.012 45.078 45.100 -0.057 0.000 0.771 96 G HN 0.368 nan 8.290 nan 0.000 0.544 97 Y N -2.470 117.794 120.300 -0.059 0.000 2.810 97 Y HA 0.656 5.216 4.550 0.016 0.000 0.355 97 Y C -1.746 174.112 175.900 -0.070 0.000 1.211 97 Y CA -2.188 55.870 58.100 -0.069 0.000 1.112 97 Y CB 0.749 39.177 38.460 -0.053 0.000 1.383 97 Y HN -0.119 nan 8.280 nan 0.000 0.458 98 I N 1.956 122.550 120.570 0.039 0.000 2.582 98 I HA 0.481 4.661 4.170 0.016 0.000 0.292 98 I C -1.130 174.912 176.117 -0.125 0.000 1.066 98 I CA -0.958 60.220 61.300 -0.203 0.000 1.053 98 I CB 2.359 39.897 38.000 -0.770 0.000 1.241 98 I HN 0.519 nan 8.210 nan 0.000 0.421 99 K N 5.857 126.221 120.400 -0.060 0.000 2.376 99 K HA 0.466 4.795 4.320 0.016 0.000 0.257 99 K C -1.580 174.941 176.600 -0.132 0.000 0.939 99 K CA -0.677 55.593 56.287 -0.028 0.000 0.809 99 K CB 2.175 34.729 32.500 0.090 0.000 1.121 99 K HN 0.448 nan 8.250 nan 0.000 0.425 100 W N 2.618 123.751 121.300 -0.277 0.000 2.627 100 W HA 0.362 5.031 4.660 0.015 0.000 0.339 100 W C -0.477 175.813 176.519 -0.383 0.000 1.058 100 W CA -0.617 56.559 57.345 -0.283 0.000 1.223 100 W CB 1.340 30.239 29.460 -0.935 0.000 1.389 100 W HN 0.483 nan 8.180 nan 0.000 0.541 101 Y N 0.145 120.658 120.300 0.355 0.000 2.545 101 Y HA 0.499 5.058 4.550 0.016 0.000 0.348 101 Y C -0.193 175.944 175.900 0.395 0.000 1.002 101 Y CA -1.160 57.142 58.100 0.337 0.000 1.039 101 Y CB 1.770 40.390 38.460 0.268 0.000 1.271 101 Y HN -0.083 nan 8.280 nan 0.000 0.467 102 V N 2.409 122.626 119.914 0.505 0.000 2.443 102 V HA 0.250 4.380 4.120 0.016 0.000 0.293 102 V C -0.811 175.452 176.094 0.282 0.000 1.021 102 V CA -1.141 61.393 62.300 0.390 0.000 0.848 102 V CB 1.327 33.432 31.823 0.470 0.000 0.998 102 V HN 0.918 nan 8.190 nan 0.000 0.424 103 D N 4.417 124.906 120.400 0.148 0.000 2.708 103 D HA -0.199 4.450 4.640 0.016 0.000 0.236 103 D C 1.373 177.777 176.300 0.174 0.000 1.146 103 D CA 1.755 55.834 54.000 0.132 0.000 0.662 103 D CB -0.965 39.922 40.800 0.145 0.000 1.059 103 D HN 1.421 nan 8.370 nan 0.000 0.428 104 G N -2.120 106.805 108.800 0.209 0.000 2.189 104 G HA2 -0.331 3.639 3.960 0.016 0.000 0.267 104 G HA3 -0.331 3.639 3.960 0.016 0.000 0.267 104 G C 0.411 175.500 174.900 0.316 0.000 0.975 104 G CA 0.389 45.606 45.100 0.195 0.000 0.644 104 G HN 0.631 nan 8.290 nan 0.000 0.537 105 V N 1.574 121.710 119.914 0.370 0.000 2.407 105 V HA 0.583 4.712 4.120 0.016 0.000 0.278 105 V C 0.800 177.145 176.094 0.418 0.000 1.037 105 V CA -0.780 61.736 62.300 0.359 0.000 0.900 105 V CB 1.592 33.575 31.823 0.265 0.000 0.983 105 V HN 0.481 nan 8.190 nan 0.000 0.459 106 L N 6.376 127.808 121.223 0.350 0.000 2.534 106 L HA 0.194 4.543 4.340 0.016 0.000 0.271 106 L C 1.013 177.927 176.870 0.073 0.000 1.178 106 L CA 1.043 55.885 54.840 0.002 0.000 0.907 106 L CB 0.083 42.148 42.059 0.011 0.000 1.164 106 L HN 0.549 nan 8.230 nan 0.000 0.482 107 K N 2.922 123.371 120.400 0.082 0.000 2.425 107 K HA 0.195 4.524 4.320 0.016 0.000 0.201 107 K C -0.457 176.334 176.600 0.318 0.000 1.128 107 K CA 0.003 56.435 56.287 0.241 0.000 1.000 107 K CB 0.345 33.088 32.500 0.405 0.000 0.961 107 K HN 0.784 nan 8.250 nan 0.000 0.555 108 H N -1.061 118.085 119.070 0.127 0.000 3.094 108 H HA 0.353 4.919 4.556 0.016 0.000 0.335 108 H C -1.646 173.825 175.328 0.238 0.000 1.254 108 H CA -0.264 55.893 56.048 0.181 0.000 1.240 108 H CB 1.536 31.421 29.762 0.206 0.000 1.936 108 H HN -0.165 nan 8.280 nan 0.000 0.536 109 T N 2.597 116.889 114.554 -0.437 0.000 2.916 109 T HA 0.817 5.177 4.350 0.016 0.000 0.298 109 T C -1.070 173.452 174.700 -0.297 0.000 1.031 109 T CA -0.065 61.906 62.100 -0.214 0.000 0.993 109 T CB 1.347 70.142 68.868 -0.123 0.000 1.045 109 T HN 0.771 nan 8.240 nan 0.000 0.454 110 A N 1.222 124.035 122.820 -0.012 0.000 2.401 110 A HA 0.819 5.149 4.320 0.016 0.000 0.310 110 A C 0.802 178.417 177.584 0.053 0.000 1.075 110 A CA -0.534 51.544 52.037 0.067 0.000 0.746 110 A CB 1.327 20.487 19.000 0.266 0.000 1.277 110 A HN 0.904 nan 8.150 nan 0.000 0.425 111 T N -1.927 112.670 114.554 0.071 0.000 2.992 111 T HA 0.479 4.839 4.350 0.016 0.000 0.255 111 T C 0.778 175.521 174.700 0.073 0.000 0.938 111 T CA 0.788 62.933 62.100 0.075 0.000 0.895 111 T CB -0.271 68.641 68.868 0.072 0.000 1.221 111 T HN 1.555 nan 8.240 nan 0.000 0.512 112 A N 2.439 125.321 122.820 0.104 0.000 2.454 112 A HA 0.566 4.896 4.320 0.016 0.000 0.260 112 A C 0.686 178.352 177.584 0.136 0.000 1.106 112 A CA -0.045 52.060 52.037 0.114 0.000 0.780 112 A CB -0.752 18.326 19.000 0.130 0.000 1.044 112 A HN 0.573 nan 8.150 nan 0.000 0.498 113 N N 1.203 119.974 118.700 0.118 0.000 2.696 113 N HA -0.140 4.610 4.740 0.016 0.000 0.256 113 N C -0.503 175.113 175.510 0.176 0.000 1.031 113 N CA 0.429 53.564 53.050 0.142 0.000 0.730 113 N CB -1.203 37.380 38.487 0.160 0.000 0.894 113 N HN 0.486 nan 8.380 nan 0.000 0.544 114 I N 1.266 121.897 120.570 0.102 0.000 2.496 114 I HA 0.238 4.418 4.170 0.016 0.000 0.285 114 I C -1.336 174.899 176.117 0.197 0.000 1.080 114 I CA -2.108 59.219 61.300 0.045 0.000 1.404 114 I CB -0.050 37.973 38.000 0.038 0.000 1.403 114 I HN 0.217 nan 8.210 nan 0.000 0.539 115 P HA 0.030 nan 4.420 nan 0.000 0.266 115 P C 0.352 177.997 177.300 0.574 0.000 1.193 115 P CA 0.132 63.398 63.100 0.277 0.000 0.770 115 P CB 0.517 32.235 31.700 0.029 0.000 0.836 116 S N -1.149 114.804 115.700 0.422 0.000 2.687 116 S HA 0.103 4.582 4.470 0.016 0.000 0.247 116 S C 0.267 174.972 174.600 0.175 0.000 1.050 116 S CA -0.157 58.243 58.200 0.333 0.000 1.063 116 S CB -0.458 62.885 63.200 0.238 0.000 1.039 116 S HN 0.342 nan 8.310 nan 0.000 0.580 117 T N 5.105 119.801 114.554 0.236 0.000 2.743 117 T HA 0.474 4.833 4.350 0.016 0.000 0.293 117 T C -2.821 172.005 174.700 0.209 0.000 0.945 117 T CA -1.058 61.118 62.100 0.127 0.000 1.030 117 T CB 0.977 69.897 68.868 0.087 0.000 0.912 117 T HN 0.139 nan 8.240 nan 0.000 0.483 118 P HA 0.259 nan 4.420 nan 0.000 0.263 118 P C 0.224 177.581 177.300 0.094 0.000 1.175 118 P CA 0.291 63.465 63.100 0.124 0.000 0.761 118 P CB 0.460 32.126 31.700 -0.056 0.000 0.794 119 G N 1.766 110.648 108.800 0.137 0.000 3.015 119 G HA2 0.503 4.472 3.960 0.016 0.000 0.281 119 G HA3 0.503 4.472 3.960 0.016 0.000 0.281 119 G C -1.149 173.752 174.900 0.002 0.000 1.386 119 G CA -0.851 44.237 45.100 -0.021 0.000 0.959 119 G HN 0.271 nan 8.290 nan 0.000 0.522 120 K N -0.452 119.890 120.400 -0.096 0.000 2.154 120 K HA 0.402 4.731 4.320 0.016 0.000 0.264 120 K C -0.337 176.236 176.600 -0.046 0.000 1.008 120 K CA -0.228 56.021 56.287 -0.064 0.000 0.937 120 K CB 1.695 34.095 32.500 -0.166 0.000 1.002 120 K HN 0.238 nan 8.250 nan 0.000 0.469 121 I N 3.183 123.733 120.570 -0.032 0.000 2.395 121 I HA 0.182 4.362 4.170 0.016 0.000 0.289 121 I C 0.064 176.119 176.117 -0.102 0.000 1.023 121 I CA 0.097 61.357 61.300 -0.067 0.000 1.350 121 I CB 0.596 38.650 38.000 0.090 0.000 1.409 121 I HN 0.355 nan 8.210 nan 0.000 0.507 122 M N 6.937 126.293 119.600 -0.405 0.000 2.572 122 M HA 0.582 5.072 4.480 0.016 0.000 0.299 122 M C -1.113 174.941 176.300 -0.410 0.000 1.205 122 M CA -0.627 54.374 55.300 -0.499 0.000 0.876 122 M CB 2.767 34.673 32.600 -1.155 0.000 1.728 122 M HN 0.445 nan 8.290 nan 0.000 0.458 123 M N 2.637 122.162 119.600 -0.125 0.000 2.446 123 M HA 0.500 4.989 4.480 0.016 0.000 0.294 123 M C -1.153 175.242 176.300 0.157 0.000 1.158 123 M CA -0.651 54.668 55.300 0.033 0.000 0.899 123 M CB 2.574 34.947 32.600 -0.379 0.000 1.687 123 M HN 0.791 nan 8.290 nan 0.000 0.455 124 N N 2.232 121.189 118.700 0.428 0.000 2.823 124 N HA 0.773 5.523 4.740 0.016 0.000 0.251 124 N C -2.299 173.550 175.510 0.565 0.000 1.392 124 N CA -0.907 52.429 53.050 0.475 0.000 0.864 124 N CB 1.665 40.447 38.487 0.491 0.000 1.481 124 N HN 0.623 nan 8.380 nan 0.000 0.508 125 L N 0.378 121.940 121.223 0.566 0.000 2.436 125 L HA 0.884 5.233 4.340 0.016 0.000 0.268 125 L C -1.735 175.395 176.870 0.434 0.000 0.974 125 L CA -0.275 54.771 54.840 0.344 0.000 0.826 125 L CB 1.166 43.351 42.059 0.209 0.000 1.291 125 L HN 0.788 nan 8.230 nan 0.000 0.406 126 W N 3.369 124.701 121.300 0.054 0.000 3.066 126 W HA 0.468 5.137 4.660 0.015 0.000 0.330 126 W C -1.754 174.568 176.519 -0.329 0.000 1.253 126 W CA -0.730 56.556 57.345 -0.098 0.000 1.187 126 W CB 1.090 30.558 29.460 0.013 0.000 1.434 126 W HN 0.724 nan 8.180 nan 0.000 0.572 127 N N 0.997 119.612 118.700 -0.141 0.000 2.314 127 N HA 0.592 5.341 4.740 0.016 0.000 0.304 127 N C -0.422 175.029 175.510 -0.097 0.000 1.073 127 N CA -0.350 52.388 53.050 -0.519 0.000 0.822 127 N CB 2.445 40.175 38.487 -1.262 0.000 1.280 127 N HN 0.696 nan 8.380 nan 0.000 0.489 128 G N -0.762 107.965 108.800 -0.122 0.000 2.491 128 G HA2 0.550 4.519 3.960 0.016 0.000 0.327 128 G HA3 0.550 4.519 3.960 0.016 0.000 0.327 128 G C -1.001 173.925 174.900 0.045 0.000 1.189 128 G CA -0.389 44.773 45.100 0.104 0.000 0.956 128 G HN 0.595 nan 8.290 nan 0.000 0.491 129 T N -2.333 112.267 114.554 0.076 0.000 2.896 129 T HA 0.528 4.888 4.350 0.016 0.000 0.297 129 T C 0.929 175.678 174.700 0.081 0.000 1.108 129 T CA 1.143 63.286 62.100 0.073 0.000 1.004 129 T CB 1.006 69.919 68.868 0.075 0.000 1.159 129 T HN 2.097 nan 8.240 nan 0.000 0.499 130 G N 0.907 109.750 108.800 0.071 0.000 2.168 130 G HA2 -0.212 3.758 3.960 0.016 0.000 0.263 130 G HA3 -0.212 3.758 3.960 0.016 0.000 0.263 130 G C 0.440 175.400 174.900 0.100 0.000 0.977 130 G CA 0.739 45.884 45.100 0.074 0.000 0.659 130 G HN 1.767 nan 8.290 nan 0.000 0.533 131 V N -3.287 116.699 119.914 0.120 0.000 2.771 131 V HA 0.482 4.612 4.120 0.016 0.000 0.355 131 V C 1.000 177.174 176.094 0.132 0.000 1.289 131 V CA 0.381 62.792 62.300 0.185 0.000 1.231 131 V CB 0.576 32.618 31.823 0.365 0.000 1.396 131 V HN -0.027 nan 8.190 nan 0.000 0.628 132 D N 1.025 121.469 120.400 0.073 0.000 2.178 132 D HA -0.128 4.522 4.640 0.016 0.000 0.201 132 D C 1.583 177.906 176.300 0.038 0.000 0.980 132 D CA 1.724 55.742 54.000 0.031 0.000 0.842 132 D CB 0.126 40.937 40.800 0.018 0.000 0.948 132 D HN 0.509 nan 8.370 nan 0.000 0.472 133 D N -1.006 119.439 120.400 0.074 0.000 2.224 133 D HA -0.101 4.548 4.640 0.016 0.000 0.205 133 D C 1.735 178.116 176.300 0.135 0.000 0.965 133 D CA 0.411 54.455 54.000 0.073 0.000 0.852 133 D CB -0.007 40.828 40.800 0.059 0.000 0.947 133 D HN 0.334 nan 8.370 nan 0.000 0.494 134 W N 0.948 122.220 121.300 -0.046 0.000 2.526 134 W HA 0.139 4.808 4.660 0.015 0.000 0.294 134 W C 1.563 178.033 176.519 -0.082 0.000 1.181 134 W CA 0.596 57.905 57.345 -0.060 0.000 1.373 134 W CB -0.331 29.102 29.460 -0.044 0.000 1.112 134 W HN -0.182 nan 8.180 nan 0.000 0.545 135 L N 0.523 121.615 121.223 -0.218 0.000 2.638 135 L HA 0.406 4.755 4.340 0.016 0.000 0.232 135 L C 1.082 177.803 176.870 -0.249 0.000 1.099 135 L CA 0.471 55.050 54.840 -0.434 0.000 0.883 135 L CB -0.735 40.996 42.059 -0.545 0.000 1.136 135 L HN 0.095 nan 8.230 nan 0.000 0.492 136 G N 0.642 109.363 108.800 -0.132 0.000 2.756 136 G HA2 -0.228 3.742 3.960 0.016 0.000 0.678 136 G HA3 -0.228 3.742 3.960 0.016 0.000 0.678 136 G C -0.359 174.499 174.900 -0.070 0.000 1.349 136 G CA -0.221 44.826 45.100 -0.089 0.000 0.847 136 G HN 0.109 nan 8.290 nan 0.000 0.548 137 S N -0.738 114.935 115.700 -0.044 0.000 2.545 137 S HA 0.493 4.972 4.470 0.016 0.000 0.275 137 S C 0.063 174.659 174.600 -0.006 0.000 1.299 137 S CA -0.263 57.924 58.200 -0.022 0.000 1.048 137 S CB 0.541 63.724 63.200 -0.029 0.000 0.938 137 S HN 1.499 nan 8.310 nan 0.000 0.496 138 Y N 5.905 126.126 120.300 -0.133 0.000 2.486 138 Y HA 0.269 4.829 4.550 0.016 0.000 0.348 138 Y C 1.143 176.959 175.900 -0.139 0.000 1.000 138 Y CA -1.117 56.877 58.100 -0.177 0.000 1.253 138 Y CB 0.214 38.530 38.460 -0.240 0.000 1.140 138 Y HN 0.846 nan 8.280 nan 0.000 0.526 139 N N 3.672 122.061 118.700 -0.519 0.000 2.449 139 N HA 0.076 4.826 4.740 0.016 0.000 0.191 139 N C 1.256 176.368 175.510 -0.664 0.000 1.161 139 N CA 0.635 53.410 53.050 -0.459 0.000 0.863 139 N CB -0.214 38.118 38.487 -0.259 0.000 0.980 139 N HN 0.947 nan 8.380 nan 0.000 0.458 140 G N -1.165 106.719 108.800 -1.527 0.000 2.162 140 G HA2 -0.243 3.727 3.960 0.016 0.000 0.260 140 G HA3 -0.243 3.727 3.960 0.016 0.000 0.260 140 G C 0.294 174.955 174.900 -0.397 0.000 0.976 140 G CA 0.207 44.737 45.100 -0.950 0.000 0.655 140 G HN 0.849 nan 8.290 nan 0.000 0.533 141 A N -0.019 122.571 122.820 -0.383 0.000 2.511 141 A HA 0.574 4.903 4.320 0.016 0.000 0.242 141 A C 0.511 178.118 177.584 0.039 0.000 1.069 141 A CA 1.191 53.169 52.037 -0.098 0.000 0.763 141 A CB -0.005 18.945 19.000 -0.083 0.000 1.001 141 A HN 2.171 nan 8.150 nan 0.000 0.498 142 N N 0.993 119.724 118.700 0.052 0.000 3.043 142 N HA 0.648 5.397 4.740 0.016 0.000 0.243 142 N C -3.137 172.410 175.510 0.062 0.000 1.347 142 N CA -1.202 51.905 53.050 0.095 0.000 0.896 142 N CB 1.112 39.722 38.487 0.206 0.000 1.501 142 N HN 0.423 nan 8.380 nan 0.000 0.504 143 P HA 0.481 nan 4.420 nan 0.000 0.278 143 P C -1.168 176.128 177.300 -0.006 0.000 1.258 143 P CA -0.476 62.674 63.100 0.083 0.000 0.811 143 P CB 1.132 32.909 31.700 0.127 0.000 1.063 144 L N 0.982 122.192 121.223 -0.021 0.000 2.350 144 L HA 0.592 4.941 4.340 0.016 0.000 0.260 144 L C -0.989 175.818 176.870 -0.105 0.000 1.015 144 L CA -1.021 53.703 54.840 -0.194 0.000 0.821 144 L CB 1.961 43.938 42.059 -0.137 0.000 1.370 144 L HN 0.507 nan 8.230 nan 0.000 0.416 145 Y N -0.255 120.025 120.300 -0.034 0.000 2.552 145 Y HA 0.836 5.397 4.550 0.017 0.000 0.337 145 Y C -0.858 175.001 175.900 -0.069 0.000 1.094 145 Y CA -1.359 56.724 58.100 -0.028 0.000 1.028 145 Y CB 1.223 39.670 38.460 -0.022 0.000 1.321 145 Y HN 0.544 nan 8.280 nan 0.000 0.456 146 A N 1.842 124.759 122.820 0.162 0.000 2.324 146 A HA 0.765 5.094 4.320 0.016 0.000 0.330 146 A C -0.820 176.758 177.584 -0.010 0.000 1.165 146 A CA -0.766 51.261 52.037 -0.017 0.000 0.813 146 A CB 1.035 20.029 19.000 -0.010 0.000 1.197 146 A HN 0.810 nan 8.150 nan 0.000 0.484 147 E N -0.013 120.062 120.200 -0.208 0.000 2.244 147 E HA 0.566 4.926 4.350 0.016 0.000 0.266 147 E C -1.945 174.506 176.600 -0.248 0.000 0.914 147 E CA -0.345 56.021 56.400 -0.058 0.000 0.794 147 E CB 1.966 31.735 29.700 0.115 0.000 1.210 147 E HN 0.606 nan 8.360 nan 0.000 0.414 148 Y N 0.840 121.205 120.300 0.107 0.000 2.331 148 Y HA 0.112 4.672 4.550 0.017 0.000 0.326 148 Y C 0.311 176.169 175.900 -0.070 0.000 1.020 148 Y CA -0.715 57.407 58.100 0.036 0.000 1.136 148 Y CB 1.517 39.940 38.460 -0.061 0.000 1.157 148 Y HN 0.560 nan 8.280 nan 0.000 0.444 149 D N 3.091 123.448 120.400 -0.072 0.000 2.216 149 D HA -0.009 4.640 4.640 0.016 0.000 0.208 149 D C -0.251 176.024 176.300 -0.041 0.000 0.960 149 D CA 1.310 55.177 54.000 -0.222 0.000 0.861 149 D CB 0.488 40.967 40.800 -0.536 0.000 0.985 149 D HN 0.542 nan 8.370 nan 0.000 0.493 150 W N -1.141 120.107 121.300 -0.087 0.000 3.059 150 W HA 0.538 5.206 4.660 0.014 0.000 0.329 150 W C -1.861 174.573 176.519 -0.141 0.000 1.246 150 W CA -0.911 56.301 57.345 -0.223 0.000 1.190 150 W CB 0.313 29.591 29.460 -0.304 0.000 1.423 150 W HN -0.430 nan 8.180 nan 0.000 0.571 151 V N 1.778 121.797 119.914 0.176 0.000 2.823 151 V HA 0.628 4.758 4.120 0.016 0.000 0.312 151 V C -0.594 175.687 176.094 0.312 0.000 1.072 151 V CA -0.896 61.539 62.300 0.226 0.000 0.937 151 V CB 2.043 34.005 31.823 0.232 0.000 1.013 151 V HN 0.505 nan 8.190 nan 0.000 0.430 152 K N 2.704 123.359 120.400 0.425 0.000 2.501 152 K HA 0.547 4.877 4.320 0.016 0.000 0.252 152 K C -2.271 174.485 176.600 0.260 0.000 0.934 152 K CA -0.660 55.825 56.287 0.331 0.000 0.797 152 K CB 2.323 35.068 32.500 0.409 0.000 1.270 152 K HN 0.676 nan 8.250 nan 0.000 0.431 153 Y N 1.831 122.174 120.300 0.071 0.000 2.376 153 Y HA 0.460 5.019 4.550 0.016 0.000 0.340 153 Y C -1.200 174.671 175.900 -0.049 0.000 0.965 153 Y CA -0.481 57.559 58.100 -0.100 0.000 1.078 153 Y CB 2.095 40.424 38.460 -0.218 0.000 1.193 153 Y HN 0.517 nan 8.280 nan 0.000 0.452 154 T N 4.409 118.412 114.554 -0.918 0.000 2.809 154 T HA 0.567 4.926 4.350 0.016 0.000 0.284 154 T C -0.393 173.822 174.700 -0.808 0.000 0.992 154 T CA -0.259 61.421 62.100 -0.700 0.000 0.957 154 T CB 0.231 68.837 68.868 -0.438 0.000 0.942 154 T HN 0.901 nan 8.240 nan 0.000 0.439 155 S N 4.848 120.194 115.700 -0.590 0.000 2.641 155 S HA 0.413 4.892 4.470 0.016 0.000 0.261 155 S C 0.307 174.930 174.600 0.039 0.000 1.257 155 S CA -0.787 57.291 58.200 -0.204 0.000 0.983 155 S CB 0.093 63.350 63.200 0.095 0.000 0.990 155 S HN 0.779 nan 8.310 nan 0.000 0.572 156 N N 0.283 119.056 118.700 0.122 0.000 2.525 156 N HA 0.403 5.153 4.740 0.016 0.000 0.271 156 N C 1.073 176.687 175.510 0.174 0.000 1.194 156 N CA 0.223 53.364 53.050 0.152 0.000 0.964 156 N CB 1.015 39.577 38.487 0.125 0.000 1.126 156 N HN 0.788 nan 8.380 nan 0.000 0.452 157 A N 1.203 124.130 122.820 0.180 0.000 1.969 157 A HA -0.062 4.267 4.320 0.016 0.000 0.218 157 A C 1.084 178.812 177.584 0.240 0.000 1.169 157 A CA 1.254 53.424 52.037 0.222 0.000 0.635 157 A CB -0.394 18.693 19.000 0.145 0.000 0.810 157 A HN 0.715 nan 8.150 nan 0.000 0.445 158 S N -0.567 115.224 115.700 0.152 0.000 3.641 158 S HA -0.157 4.323 4.470 0.016 0.000 0.346 158 S C 0.406 175.120 174.600 0.190 0.000 1.074 158 S CA 0.752 59.057 58.200 0.176 0.000 1.026 158 S CB -2.255 61.081 63.200 0.227 0.000 0.908 158 S HN 1.363 nan 8.310 nan 0.000 0.479 159 T N 0.216 114.734 114.554 -0.061 0.000 2.907 159 T HA 0.518 4.877 4.350 0.016 0.000 0.298 159 T C 0.397 174.992 174.700 -0.175 0.000 1.017 159 T CA 0.073 61.886 62.100 -0.477 0.000 1.118 159 T CB 1.248 69.785 68.868 -0.552 0.000 0.948 159 T HN 0.431 nan 8.240 nan 0.000 0.531 160 D N -0.487 119.862 120.400 -0.085 0.000 2.540 160 D HA 0.126 4.775 4.640 0.016 0.000 0.229 160 D C -0.595 175.780 176.300 0.126 0.000 1.250 160 D CA -0.423 53.612 54.000 0.059 0.000 0.817 160 D CB -0.161 40.724 40.800 0.141 0.000 1.060 160 D HN 0.584 nan 8.370 nan 0.000 0.508 161 Y N 0.873 121.128 120.300 -0.074 0.000 2.373 161 Y HA 0.405 4.965 4.550 0.016 0.000 0.336 161 Y C -1.684 174.220 175.900 0.007 0.000 0.979 161 Y CA -1.589 56.492 58.100 -0.031 0.000 1.080 161 Y CB 1.547 39.987 38.460 -0.033 0.000 1.190 161 Y HN 0.126 nan 8.280 nan 0.000 0.446 162 W N 8.871 129.700 121.300 -0.785 0.000 2.376 162 W HA 0.450 5.120 4.660 0.016 0.000 0.312 162 W C -1.482 174.561 176.519 -0.794 0.000 1.060 162 W CA -0.866 56.116 57.345 -0.605 0.000 1.221 162 W CB 1.637 30.863 29.460 -0.389 0.000 1.281 162 W HN 0.653 nan 8.180 nan 0.000 0.456 163 Q N 5.354 124.576 119.800 -0.963 0.000 2.314 163 Q HA 0.209 4.558 4.340 0.016 0.000 0.259 163 Q C -1.341 173.918 176.000 -1.235 0.000 0.951 163 Q CA -0.023 55.232 55.803 -0.914 0.000 0.909 163 Q CB 1.050 29.508 28.738 -0.468 0.000 1.236 163 Q HN 0.598 nan 8.270 nan 0.000 0.444 164 N N 4.575 122.739 118.700 -0.892 0.000 2.710 164 N HA 0.207 4.957 4.740 0.016 0.000 0.244 164 N C -2.134 173.244 175.510 -0.221 0.000 1.321 164 N CA -0.343 52.313 53.050 -0.656 0.000 0.758 164 N CB 0.438 38.471 38.487 -0.757 0.000 1.284 164 N HN 0.628 nan 8.380 nan 0.000 0.530 165 W N 3.498 124.651 121.300 -0.244 0.000 2.532 165 W HA 0.480 5.150 4.660 0.016 0.000 0.321 165 W C -0.933 175.573 176.519 -0.021 0.000 1.037 165 W CA -0.350 56.925 57.345 -0.117 0.000 1.220 165 W CB 1.627 31.038 29.460 -0.081 0.000 1.361 165 W HN 0.080 nan 8.180 nan 0.000 0.468 166 T N 4.033 118.036 114.554 -0.919 0.000 2.876 166 T HA 0.165 4.524 4.350 0.016 0.000 0.289 166 T C 0.586 174.486 174.700 -1.333 0.000 1.014 166 T CA -0.362 61.203 62.100 -0.893 0.000 0.986 166 T CB 1.190 69.814 68.868 -0.407 0.000 1.021 166 T HN 0.564 nan 8.240 nan 0.000 0.458 167 D N 1.976 121.754 120.400 -1.036 0.000 2.363 167 D HA 0.186 4.836 4.640 0.016 0.000 0.220 167 D C 1.504 177.646 176.300 -0.263 0.000 0.994 167 D CA 1.049 54.712 54.000 -0.561 0.000 0.890 167 D CB -0.346 40.340 40.800 -0.190 0.000 0.906 167 D HN 1.098 nan 8.370 nan 0.000 0.530 168 G N -1.026 107.621 108.800 -0.255 0.000 2.179 168 G HA2 -0.120 3.850 3.960 0.016 0.000 0.220 168 G HA3 -0.120 3.850 3.960 0.016 0.000 0.220 168 G C 0.577 175.428 174.900 -0.082 0.000 0.990 168 G CA -0.057 44.957 45.100 -0.143 0.000 0.646 168 G HN 0.768 nan 8.290 nan 0.000 0.517 169 G N 0.057 108.822 108.800 -0.058 0.000 2.415 169 G HA2 0.692 4.662 3.960 0.016 0.000 0.269 169 G HA3 0.692 4.662 3.960 0.016 0.000 0.269 169 G C 1.178 176.068 174.900 -0.016 0.000 1.209 169 G CA 1.210 46.302 45.100 -0.014 0.000 0.835 169 G HN 1.792 nan 8.290 nan 0.000 0.534 170 G N 0.427 109.219 108.800 -0.012 0.000 2.622 170 G HA2 -0.228 3.741 3.960 0.016 0.000 0.272 170 G HA3 -0.228 3.741 3.960 0.016 0.000 0.272 170 G C -0.048 174.831 174.900 -0.035 0.000 1.308 170 G CA 0.263 45.358 45.100 -0.010 0.000 0.919 170 G HN 1.007 nan 8.290 nan 0.000 0.565 171 I N -0.185 120.366 120.570 -0.030 0.000 2.378 171 I HA 0.480 4.659 4.170 0.016 0.000 0.291 171 I C -0.056 176.007 176.117 -0.089 0.000 0.992 171 I CA -0.824 60.444 61.300 -0.054 0.000 1.154 171 I CB 1.983 39.963 38.000 -0.034 0.000 1.315 171 I HN 0.308 nan 8.210 nan 0.000 0.448 172 V N 5.849 125.671 119.914 -0.154 0.000 2.325 172 V HA 0.286 4.415 4.120 0.016 0.000 0.280 172 V C -0.302 175.720 176.094 -0.121 0.000 1.016 172 V CA -0.708 61.436 62.300 -0.260 0.000 0.818 172 V CB 1.103 32.635 31.823 -0.486 0.000 1.019 172 V HN 0.614 nan 8.190 nan 0.000 0.434 173 N N 4.357 123.036 118.700 -0.035 0.000 2.767 173 N HA 0.461 5.211 4.740 0.016 0.000 0.238 173 N C 0.148 175.712 175.510 0.090 0.000 1.083 173 N CA 0.032 53.098 53.050 0.026 0.000 0.964 173 N CB 1.762 40.269 38.487 0.032 0.000 1.252 173 N HN 0.773 nan 8.380 nan 0.000 0.512 174 A N 1.473 124.365 122.820 0.120 0.000 2.331 174 A HA 0.521 4.850 4.320 0.016 0.000 0.283 174 A C 0.063 177.834 177.584 0.312 0.000 1.142 174 A CA -0.439 51.759 52.037 0.269 0.000 0.812 174 A CB 0.727 19.900 19.000 0.289 0.000 1.074 174 A HN 0.281 nan 8.150 nan 0.000 0.497 175 V N 3.693 123.799 119.914 0.320 0.000 2.378 175 V HA 0.208 4.338 4.120 0.016 0.000 0.288 175 V C -0.083 175.921 176.094 -0.150 0.000 1.016 175 V CA -0.877 61.484 62.300 0.102 0.000 0.840 175 V CB 1.407 33.272 31.823 0.072 0.000 0.994 175 V HN 0.903 nan 8.190 nan 0.000 0.431 176 N N 4.302 122.657 118.700 -0.575 0.000 2.439 176 N HA 0.308 5.057 4.740 0.016 0.000 0.243 176 N C 0.315 175.528 175.510 -0.494 0.000 1.088 176 N CA 0.254 52.629 53.050 -1.125 0.000 0.940 176 N CB 1.345 38.899 38.487 -1.555 0.000 1.180 176 N HN 0.783 nan 8.380 nan 0.000 0.505 177 G N 1.412 110.028 108.800 -0.306 0.000 2.532 177 G HA2 0.265 4.234 3.960 0.016 0.000 0.291 177 G HA3 0.265 4.234 3.960 0.016 0.000 0.291 177 G C -0.490 174.327 174.900 -0.139 0.000 1.349 177 G CA -0.496 44.509 45.100 -0.157 0.000 1.038 177 G HN 0.508 nan 8.290 nan 0.000 0.518 178 S N -0.541 115.119 115.700 -0.067 0.000 2.576 178 S HA 0.461 4.941 4.470 0.016 0.000 0.276 178 S C 1.246 175.833 174.600 -0.021 0.000 1.339 178 S CA 0.455 58.643 58.200 -0.020 0.000 1.039 178 S CB 0.647 63.884 63.200 0.061 0.000 0.902 178 S HN 1.694 nan 8.310 nan 0.000 0.516 179 G N 2.847 111.640 108.800 -0.011 0.000 2.651 179 G HA2 -0.287 3.682 3.960 0.016 0.000 0.315 179 G HA3 -0.287 3.682 3.960 0.016 0.000 0.315 179 G C 0.845 175.701 174.900 -0.073 0.000 1.258 179 G CA 0.138 45.225 45.100 -0.022 0.000 1.002 179 G HN 1.295 nan 8.290 nan 0.000 0.551 180 G N 0.802 109.536 108.800 -0.109 0.000 3.233 180 G HA2 0.292 4.262 3.960 0.016 0.000 0.227 180 G HA3 0.292 4.262 3.960 0.016 0.000 0.227 180 G C 0.568 175.392 174.900 -0.127 0.000 1.175 180 G CA 0.857 45.872 45.100 -0.143 0.000 0.781 180 G HN 0.797 nan 8.290 nan 0.000 0.542 181 N N 0.146 118.772 118.700 -0.124 0.000 2.498 181 N HA 0.412 5.161 4.740 0.016 0.000 0.287 181 N C -0.976 174.560 175.510 0.043 0.000 1.097 181 N CA -0.354 52.635 53.050 -0.101 0.000 0.973 181 N CB 1.235 39.650 38.487 -0.120 0.000 1.153 181 N HN 0.233 nan 8.380 nan 0.000 0.472 182 Y N -0.623 119.660 120.300 -0.029 0.000 2.655 182 Y HA 0.603 5.162 4.550 0.016 0.000 0.336 182 Y C -1.230 174.735 175.900 0.108 0.000 1.154 182 Y CA -1.068 57.051 58.100 0.031 0.000 1.055 182 Y CB 0.765 39.346 38.460 0.201 0.000 1.295 182 Y HN 0.480 nan 8.280 nan 0.000 0.465 183 S N 0.407 116.266 115.700 0.265 0.000 2.579 183 S HA 0.897 5.376 4.470 0.016 0.000 0.272 183 S C -1.991 172.836 174.600 0.378 0.000 1.141 183 S CA -0.665 57.650 58.200 0.192 0.000 0.843 183 S CB 1.674 64.939 63.200 0.108 0.000 1.122 183 S HN 1.119 nan 8.310 nan 0.000 0.468 184 V N 1.275 121.407 119.914 0.364 0.000 2.808 184 V HA 0.585 4.715 4.120 0.016 0.000 0.308 184 V C -1.259 175.081 176.094 0.411 0.000 1.099 184 V CA -0.827 61.710 62.300 0.395 0.000 0.920 184 V CB 1.771 33.870 31.823 0.460 0.000 1.014 184 V HN 0.994 nan 8.190 nan 0.000 0.425 185 N N 3.290 122.163 118.700 0.288 0.000 2.399 185 N HA 0.764 5.513 4.740 0.016 0.000 0.284 185 N C -1.339 174.283 175.510 0.187 0.000 1.025 185 N CA -0.647 52.496 53.050 0.155 0.000 0.885 185 N CB 1.899 40.408 38.487 0.037 0.000 1.339 185 N HN 0.833 nan 8.380 nan 0.000 0.487 186 W N 1.122 122.357 121.300 -0.107 0.000 2.950 186 W HA 0.788 5.457 4.660 0.016 0.000 0.340 186 W C -1.130 175.327 176.519 -0.103 0.000 1.139 186 W CA -1.045 56.188 57.345 -0.186 0.000 1.188 186 W CB 1.272 30.501 29.460 -0.385 0.000 1.426 186 W HN 0.315 nan 8.180 nan 0.000 0.531 187 S N 2.362 118.091 115.700 0.049 0.000 2.677 187 S HA 0.302 4.782 4.470 0.016 0.000 0.283 187 S C -0.505 174.123 174.600 0.048 0.000 1.159 187 S CA -0.645 57.543 58.200 -0.020 0.000 1.001 187 S CB 0.436 63.605 63.200 -0.051 0.000 1.032 187 S HN 0.847 nan 8.310 nan 0.000 0.487 188 N N 2.679 121.409 118.700 0.051 0.000 2.669 188 N HA -0.165 4.584 4.740 0.016 0.000 0.266 188 N C 0.062 175.613 175.510 0.070 0.000 1.024 188 N CA 1.405 54.483 53.050 0.047 0.000 0.766 188 N CB -0.774 37.714 38.487 0.001 0.000 0.898 188 N HN 0.852 nan 8.380 nan 0.000 0.548 189 T N -3.257 111.392 114.554 0.158 0.000 2.849 189 T HA 0.723 5.082 4.350 0.016 0.000 0.276 189 T C 1.365 176.121 174.700 0.094 0.000 0.971 189 T CA -0.304 61.881 62.100 0.143 0.000 0.949 189 T CB 1.538 70.574 68.868 0.281 0.000 1.093 189 T HN 0.236 nan 8.240 nan 0.000 0.545 190 G N -0.175 108.695 108.800 0.117 0.000 3.086 190 G HA2 0.253 4.223 3.960 0.016 0.000 0.159 190 G HA3 0.253 4.223 3.960 0.016 0.000 0.159 190 G C -0.208 174.917 174.900 0.375 0.000 1.654 190 G CA -0.774 44.435 45.100 0.181 0.000 1.078 190 G HN 0.924 nan 8.290 nan 0.000 0.558 191 N N -0.527 118.399 118.700 0.377 0.000 2.473 191 N HA 0.530 5.279 4.740 0.016 0.000 0.291 191 N C -1.403 174.194 175.510 0.145 0.000 1.083 191 N CA -0.475 52.743 53.050 0.281 0.000 0.951 191 N CB 1.142 39.756 38.487 0.212 0.000 1.164 191 N HN 0.332 nan 8.380 nan 0.000 0.480 192 F N 0.188 120.138 119.950 -0.000 0.000 2.654 192 F HA 0.640 5.176 4.527 0.016 0.000 0.308 192 F C -1.869 173.929 175.800 -0.004 0.000 1.108 192 F CA -0.895 57.055 58.000 -0.083 0.000 0.957 192 F CB 0.900 39.763 39.000 -0.228 0.000 1.309 192 F HN -0.003 nan 8.300 nan 0.000 0.446 193 V N 2.789 122.805 119.914 0.170 0.000 2.567 193 V HA 0.644 4.774 4.120 0.016 0.000 0.298 193 V C -1.093 174.977 176.094 -0.039 0.000 1.047 193 V CA -0.677 61.579 62.300 -0.074 0.000 0.880 193 V CB 1.434 33.119 31.823 -0.230 0.000 1.009 193 V HN 0.851 nan 8.190 nan 0.000 0.429 194 V N 3.315 123.180 119.914 -0.082 0.000 2.604 194 V HA 1.057 5.187 4.120 0.016 0.000 0.305 194 V C 0.500 176.324 176.094 -0.451 0.000 1.043 194 V CA 0.277 62.413 62.300 -0.274 0.000 0.888 194 V CB 1.732 33.504 31.823 -0.085 0.000 0.995 194 V HN 1.161 nan 8.190 nan 0.000 0.429 195 G N 3.529 111.856 108.800 -0.788 0.000 2.342 195 G HA2 0.494 4.464 3.960 0.016 0.000 0.297 195 G HA3 0.494 4.464 3.960 0.016 0.000 0.297 195 G C -1.961 172.601 174.900 -0.563 0.000 1.313 195 G CA -0.753 43.782 45.100 -0.941 0.000 0.830 195 G HN 0.502 nan 8.290 nan 0.000 0.506 196 K N -0.739 119.477 120.400 -0.306 0.000 2.385 196 K HA 0.793 5.123 4.320 0.016 0.000 0.248 196 K C 0.038 176.532 176.600 -0.178 0.000 0.955 196 K CA -0.197 56.035 56.287 -0.091 0.000 0.816 196 K CB 2.437 34.945 32.500 0.013 0.000 1.250 196 K HN 1.223 nan 8.250 nan 0.000 0.434 197 G N 0.817 109.441 108.800 -0.294 0.000 2.539 197 G HA2 0.229 4.198 3.960 0.016 0.000 0.138 197 G HA3 0.229 4.198 3.960 0.016 0.000 0.138 197 G C -1.861 172.642 174.900 -0.662 0.000 1.148 197 G CA -0.708 44.001 45.100 -0.651 0.000 1.057 197 G HN 0.442 nan 8.290 nan 0.000 0.511 198 W N 0.554 121.956 121.300 0.170 0.000 2.819 198 W HA 0.474 5.144 4.660 0.016 0.000 0.337 198 W C 0.796 177.345 176.519 0.049 0.000 1.077 198 W CA -0.252 57.174 57.345 0.136 0.000 1.226 198 W CB 1.740 31.255 29.460 0.092 0.000 1.419 198 W HN 0.531 nan 8.180 nan 0.000 0.502 199 T N 1.303 115.996 114.554 0.232 0.000 2.746 199 T HA -0.095 4.264 4.350 0.016 0.000 0.267 199 T C 0.715 175.456 174.700 0.068 0.000 1.039 199 T CA 1.503 63.624 62.100 0.036 0.000 1.142 199 T CB -0.032 68.926 68.868 0.150 0.000 0.866 199 T HN 0.204 nan 8.240 nan 0.000 0.444 200 T N 1.829 116.482 114.554 0.165 0.000 2.791 200 T HA 0.567 4.927 4.350 0.016 0.000 0.288 200 T C 0.457 175.264 174.700 0.177 0.000 0.999 200 T CA -0.742 61.453 62.100 0.158 0.000 0.952 200 T CB 1.518 70.457 68.868 0.118 0.000 0.938 200 T HN 0.280 nan 8.240 nan 0.000 0.444 201 G N 1.573 110.528 108.800 0.258 0.000 2.634 201 G HA2 0.497 4.467 3.960 0.016 0.000 0.255 201 G HA3 0.497 4.467 3.960 0.016 0.000 0.255 201 G C -0.435 174.397 174.900 -0.114 0.000 1.205 201 G CA -0.419 44.834 45.100 0.256 0.000 0.884 201 G HN 0.719 nan 8.290 nan 0.000 0.549 202 S N -0.197 115.287 115.700 -0.361 0.000 2.536 202 S HA 0.587 5.067 4.470 0.016 0.000 0.271 202 S C -2.038 172.115 174.600 -0.745 0.000 1.134 202 S CA -1.183 56.550 58.200 -0.778 0.000 0.897 202 S CB 2.573 65.531 63.200 -0.403 0.000 1.094 202 S HN 0.313 nan 8.310 nan 0.000 0.473 203 P HA 0.122 nan 4.420 nan 0.000 0.237 203 P C 0.337 177.186 177.300 -0.751 0.000 1.178 203 P CA 0.559 63.150 63.100 -0.848 0.000 0.766 203 P CB -0.178 30.930 31.700 -0.987 0.000 0.876 204 F N -0.490 119.310 119.950 -0.250 0.000 2.678 204 F HA 0.308 4.844 4.527 0.016 0.000 0.305 204 F C 1.448 177.169 175.800 -0.132 0.000 1.090 204 F CA -0.877 57.014 58.000 -0.182 0.000 1.272 204 F CB -0.341 38.543 39.000 -0.193 0.000 1.060 204 F HN -0.220 nan 8.300 nan 0.000 0.576 205 R N 0.525 121.025 120.500 0.000 0.000 2.594 205 R HA 0.335 4.685 4.340 0.016 0.000 0.272 205 R C -0.606 175.707 176.300 0.022 0.000 1.074 205 R CA 0.441 56.487 56.100 -0.089 0.000 1.105 205 R CB 0.447 30.559 30.300 -0.313 0.000 1.008 205 R HN -0.049 nan 8.270 nan 0.000 0.472 206 T N 5.709 120.264 114.554 0.001 0.000 2.791 206 T HA 0.410 4.770 4.350 0.016 0.000 0.288 206 T C -0.597 174.166 174.700 0.104 0.000 0.999 206 T CA -0.456 61.688 62.100 0.074 0.000 0.952 206 T CB 0.568 69.479 68.868 0.072 0.000 0.938 206 T HN 0.381 nan 8.240 nan 0.000 0.444 207 I N 4.389 125.069 120.570 0.182 0.000 2.315 207 I HA 0.304 4.483 4.170 0.016 0.000 0.291 207 I C 0.219 176.537 176.117 0.334 0.000 1.006 207 I CA -0.456 61.024 61.300 0.301 0.000 1.265 207 I CB 0.823 39.027 38.000 0.339 0.000 1.387 207 I HN 0.424 nan 8.210 nan 0.000 0.475 208 N N 6.982 125.897 118.700 0.357 0.000 2.408 208 N HA 0.459 5.208 4.740 0.016 0.000 0.280 208 N C -0.998 174.794 175.510 0.469 0.000 1.002 208 N CA -0.413 52.844 53.050 0.344 0.000 0.907 208 N CB 1.710 40.395 38.487 0.329 0.000 1.161 208 N HN 0.555 nan 8.380 nan 0.000 0.488 209 Y N -0.616 119.863 120.300 0.298 0.000 2.715 209 Y HA 0.566 5.126 4.550 0.016 0.000 0.331 209 Y C -1.117 174.952 175.900 0.281 0.000 1.197 209 Y CA -1.277 56.935 58.100 0.187 0.000 1.079 209 Y CB 1.560 40.068 38.460 0.080 0.000 1.298 209 Y HN 0.376 nan 8.280 nan 0.000 0.477 210 N N 0.897 119.783 118.700 0.310 0.000 2.425 210 N HA 0.507 5.257 4.740 0.016 0.000 0.289 210 N C -1.920 173.757 175.510 0.280 0.000 1.074 210 N CA -0.468 52.719 53.050 0.229 0.000 0.905 210 N CB 2.258 40.985 38.487 0.400 0.000 1.586 210 N HN 1.135 nan 8.380 nan 0.000 0.490 211 A N 2.536 125.528 122.820 0.286 0.000 2.506 211 A HA 0.447 4.776 4.320 0.016 0.000 0.320 211 A C 1.302 179.003 177.584 0.194 0.000 1.424 211 A CA -0.051 52.132 52.037 0.244 0.000 1.044 211 A CB -0.216 18.949 19.000 0.275 0.000 1.140 211 A HN 0.846 nan 8.150 nan 0.000 0.538 212 G N 1.324 110.213 108.800 0.148 0.000 2.450 212 G HA2 0.112 4.082 3.960 0.016 0.000 0.220 212 G HA3 0.112 4.082 3.960 0.016 0.000 0.220 212 G C 0.468 175.452 174.900 0.139 0.000 1.130 212 G CA 1.307 46.484 45.100 0.130 0.000 0.760 212 G HN 0.697 nan 8.290 nan 0.000 0.557 213 V N -0.312 119.704 119.914 0.169 0.000 2.569 213 V HA 0.452 4.582 4.120 0.016 0.000 0.301 213 V C -1.375 174.914 176.094 0.325 0.000 1.044 213 V CA -0.986 61.422 62.300 0.181 0.000 0.874 213 V CB 2.145 34.039 31.823 0.118 0.000 1.002 213 V HN 0.355 nan 8.190 nan 0.000 0.424 214 W N 6.203 127.559 121.300 0.092 0.000 2.516 214 W HA 0.695 5.364 4.660 0.016 0.000 0.293 214 W C -0.649 175.930 176.519 0.099 0.000 1.006 214 W CA -0.658 56.763 57.345 0.126 0.000 1.483 214 W CB 1.626 31.163 29.460 0.128 0.000 1.316 214 W HN 0.638 nan 8.180 nan 0.000 0.411 215 A N 7.399 129.937 122.820 -0.470 0.000 3.355 215 A HA 0.351 4.680 4.320 0.016 0.000 0.290 215 A C -2.566 174.685 177.584 -0.555 0.000 0.973 215 A CA -1.065 50.701 52.037 -0.451 0.000 0.933 215 A CB 0.223 19.084 19.000 -0.231 0.000 1.138 215 A HN 0.259 nan 8.150 nan 0.000 0.490 216 P HA 0.081 nan 4.420 nan 0.000 0.271 216 P C -0.676 176.480 177.300 -0.239 0.000 1.218 216 P CA 0.009 62.890 63.100 -0.366 0.000 0.780 216 P CB 0.927 32.470 31.700 -0.261 0.000 0.901 217 N N 1.199 119.788 118.700 -0.185 0.000 2.886 217 N HA 0.424 5.174 4.740 0.016 0.000 0.285 217 N C 0.056 175.557 175.510 -0.014 0.000 1.706 217 N CA 0.010 52.984 53.050 -0.127 0.000 0.904 217 N CB -0.111 38.259 38.487 -0.196 0.000 1.224 217 N HN 0.784 nan 8.380 nan 0.000 0.488 218 G N 1.015 109.851 108.800 0.059 0.000 2.280 218 G HA2 -0.140 3.829 3.960 0.016 0.000 0.277 218 G HA3 -0.140 3.829 3.960 0.016 0.000 0.277 218 G C -1.231 173.790 174.900 0.200 0.000 1.288 218 G CA -1.067 44.104 45.100 0.117 0.000 1.075 218 G HN 0.483 nan 8.290 nan 0.000 0.480 219 N N 0.799 119.616 118.700 0.196 0.000 2.416 219 N HA 0.488 5.237 4.740 0.016 0.000 0.265 219 N C 0.157 175.763 175.510 0.160 0.000 1.195 219 N CA 0.488 53.662 53.050 0.206 0.000 0.943 219 N CB 0.230 38.799 38.487 0.136 0.000 1.115 219 N HN 1.127 nan 8.380 nan 0.000 0.481 220 G N 2.612 111.539 108.800 0.212 0.000 2.746 220 G HA2 0.430 4.399 3.960 0.016 0.000 0.297 220 G HA3 0.430 4.399 3.960 0.016 0.000 0.297 220 G C -2.067 173.135 174.900 0.503 0.000 1.426 220 G CA -0.396 44.833 45.100 0.214 0.000 0.989 220 G HN 0.419 nan 8.290 nan 0.000 0.520 221 Y N 0.396 120.998 120.300 0.503 0.000 2.409 221 Y HA 0.619 5.179 4.550 0.016 0.000 0.343 221 Y C -0.260 175.787 175.900 0.246 0.000 0.973 221 Y CA -1.783 56.583 58.100 0.443 0.000 1.064 221 Y CB 2.318 40.967 38.460 0.316 0.000 1.207 221 Y HN 0.469 nan 8.280 nan 0.000 0.452 222 L N 3.333 124.578 121.223 0.036 0.000 2.283 222 L HA 0.732 5.082 4.340 0.016 0.000 0.281 222 L C -0.386 176.436 176.870 -0.080 0.000 1.033 222 L CA 0.206 54.800 54.840 -0.410 0.000 0.848 222 L CB 0.641 41.975 42.059 -1.208 0.000 1.226 222 L HN 0.720 nan 8.230 nan 0.000 0.429 223 T N 4.221 118.781 114.554 0.010 0.000 2.932 223 T HA 0.404 4.763 4.350 0.016 0.000 0.318 223 T C -1.365 173.370 174.700 0.058 0.000 1.265 223 T CA -0.608 61.557 62.100 0.109 0.000 1.036 223 T CB 0.928 69.988 68.868 0.320 0.000 1.209 223 T HN 0.549 nan 8.240 nan 0.000 0.484 224 L N 4.848 126.097 121.223 0.045 0.000 2.416 224 L HA 0.635 4.985 4.340 0.016 0.000 0.272 224 L C -1.246 175.628 176.870 0.007 0.000 1.161 224 L CA 0.180 55.024 54.840 0.007 0.000 0.845 224 L CB 0.154 42.183 42.059 -0.050 0.000 1.119 224 L HN 0.725 nan 8.230 nan 0.000 0.464 225 Y N 4.424 124.570 120.300 -0.257 0.000 2.470 225 Y HA 0.763 5.322 4.550 0.016 0.000 0.341 225 Y C -0.292 175.184 175.900 -0.706 0.000 1.021 225 Y CA -0.110 57.644 58.100 -0.577 0.000 1.025 225 Y CB 1.827 40.047 38.460 -0.399 0.000 1.266 225 Y HN 0.807 nan 8.280 nan 0.000 0.448 226 G N 2.389 109.948 108.800 -2.069 0.000 2.495 226 G HA2 0.459 4.429 3.960 0.016 0.000 0.294 226 G HA3 0.459 4.429 3.960 0.016 0.000 0.294 226 G C -2.538 171.116 174.900 -2.077 0.000 1.397 226 G CA -0.877 43.164 45.100 -1.764 0.000 0.790 226 G HN 0.579 nan 8.290 nan 0.000 0.486 227 W N -0.534 120.066 121.300 -1.166 0.000 3.029 227 W HA 0.722 5.391 4.660 0.016 0.000 0.339 227 W C 0.199 176.394 176.519 -0.541 0.000 1.198 227 W CA -0.312 56.516 57.345 -0.862 0.000 1.148 227 W CB 2.260 31.167 29.460 -0.922 0.000 1.451 227 W HN 0.778 nan 8.180 nan 0.000 0.564 228 T N -1.252 113.145 114.554 -0.261 0.000 2.916 228 T HA 0.839 5.198 4.350 0.016 0.000 0.292 228 T C -0.598 173.939 174.700 -0.270 0.000 1.064 228 T CA -1.188 60.654 62.100 -0.429 0.000 1.011 228 T CB 2.264 70.725 68.868 -0.677 0.000 1.152 228 T HN 0.438 nan 8.240 nan 0.000 0.510 229 R N -0.165 120.182 120.500 -0.255 0.000 2.919 229 R HA 0.717 5.066 4.340 0.016 0.000 0.260 229 R C -0.421 175.784 176.300 -0.158 0.000 1.067 229 R CA -1.070 54.919 56.100 -0.185 0.000 1.003 229 R CB 1.538 31.739 30.300 -0.164 0.000 1.192 229 R HN 0.840 nan 8.270 nan 0.000 0.488 230 S N 0.898 116.530 115.700 -0.114 0.000 3.608 230 S HA -0.084 4.395 4.470 0.016 0.000 0.382 230 S C -2.265 172.282 174.600 -0.089 0.000 0.945 230 S CA 0.246 58.396 58.200 -0.083 0.000 1.256 230 S CB -1.348 61.816 63.200 -0.060 0.000 0.913 230 S HN 0.476 nan 8.310 nan 0.000 0.518 231 P HA 0.526 nan 4.420 nan 0.000 0.284 231 P C -0.181 177.036 177.300 -0.137 0.000 1.287 231 P CA -1.052 61.989 63.100 -0.097 0.000 0.824 231 P CB 0.600 32.255 31.700 -0.075 0.000 1.180 232 L N 1.222 122.383 121.223 -0.103 0.000 2.565 232 L HA 0.203 4.552 4.340 0.016 0.000 0.275 232 L C -0.505 176.311 176.870 -0.090 0.000 1.137 232 L CA 0.687 55.474 54.840 -0.088 0.000 0.915 232 L CB -1.555 40.477 42.059 -0.045 0.000 1.232 232 L HN 0.166 nan 8.230 nan 0.000 0.473 233 I N 4.512 124.975 120.570 -0.178 0.000 2.533 233 I HA 0.348 4.527 4.170 0.016 0.000 0.290 233 I C -0.448 175.300 176.117 -0.615 0.000 1.056 233 I CA -0.604 60.465 61.300 -0.385 0.000 1.057 233 I CB 2.115 39.750 38.000 -0.607 0.000 1.240 233 I HN 0.505 nan 8.210 nan 0.000 0.423 234 E N 6.045 125.680 120.200 -0.942 0.000 2.156 234 E HA 0.416 4.776 4.350 0.016 0.000 0.279 234 E C -1.785 174.161 176.600 -1.091 0.000 0.965 234 E CA -0.573 54.829 56.400 -1.664 0.000 0.789 234 E CB 1.229 29.823 29.700 -1.843 0.000 1.098 234 E HN 0.472 nan 8.360 nan 0.000 0.397 235 Y N 2.139 121.766 120.300 -1.122 0.000 2.570 235 Y HA 0.633 5.192 4.550 0.016 0.000 0.345 235 Y C -1.754 173.697 175.900 -0.748 0.000 1.014 235 Y CA -1.195 56.484 58.100 -0.703 0.000 1.063 235 Y CB 0.895 39.183 38.460 -0.286 0.000 1.272 235 Y HN 0.312 nan 8.280 nan 0.000 0.477 236 Y N 0.476 120.681 120.300 -0.158 0.000 2.512 236 Y HA 0.666 5.225 4.550 0.016 0.000 0.348 236 Y C -1.082 174.981 175.900 0.271 0.000 0.990 236 Y CA -1.486 56.582 58.100 -0.053 0.000 1.033 236 Y CB 2.658 40.922 38.460 -0.328 0.000 1.259 236 Y HN 0.556 nan 8.280 nan 0.000 0.461 237 V N 3.682 123.788 119.914 0.321 0.000 2.327 237 V HA 0.278 4.408 4.120 0.016 0.000 0.272 237 V C -0.836 175.417 176.094 0.264 0.000 1.019 237 V CA -0.822 61.580 62.300 0.170 0.000 0.814 237 V CB 0.959 32.672 31.823 -0.183 0.000 1.040 237 V HN 0.546 nan 8.190 nan 0.000 0.440 238 V N 3.683 123.829 119.914 0.387 0.000 2.408 238 V HA 0.259 4.388 4.120 0.016 0.000 0.267 238 V C 0.802 177.161 176.094 0.441 0.000 1.047 238 V CA 0.048 62.566 62.300 0.364 0.000 0.937 238 V CB 1.285 33.273 31.823 0.274 0.000 0.999 238 V HN 0.740 nan 8.190 nan 0.000 0.472 239 D N 1.875 122.477 120.400 0.336 0.000 2.277 239 D HA 0.124 4.773 4.640 0.016 0.000 0.209 239 D C 0.911 177.325 176.300 0.190 0.000 0.970 239 D CA 0.876 55.058 54.000 0.304 0.000 0.874 239 D CB 0.801 41.766 40.800 0.275 0.000 0.982 239 D HN 0.565 nan 8.370 nan 0.000 0.504 240 S N -1.631 114.145 115.700 0.127 0.000 2.596 240 S HA 0.633 5.112 4.470 0.016 0.000 0.270 240 S C -1.936 172.882 174.600 0.363 0.000 1.155 240 S CA -0.894 57.275 58.200 -0.051 0.000 0.827 240 S CB 0.713 63.704 63.200 -0.348 0.000 1.130 240 S HN 0.191 nan 8.310 nan 0.000 0.467 241 W N 0.226 121.804 121.300 0.464 0.000 2.962 241 W HA 0.831 5.500 4.660 0.016 0.000 0.405 241 W C 0.122 177.024 176.519 0.639 0.000 1.121 241 W CA -0.304 57.431 57.345 0.650 0.000 1.164 241 W CB -0.034 29.711 29.460 0.475 0.000 1.489 241 W HN 0.821 nan 8.180 nan 0.000 0.599 242 G N -0.209 109.037 108.800 0.745 0.000 2.727 242 G HA2 0.295 4.264 3.960 0.016 0.000 0.212 242 G HA3 0.295 4.264 3.960 0.016 0.000 0.212 242 G C 0.752 175.919 174.900 0.445 0.000 2.076 242 G CA 0.485 45.824 45.100 0.399 0.000 0.744 242 G HN 0.876 nan 8.290 nan 0.000 0.775 243 T N -2.912 111.875 114.554 0.388 0.000 3.100 243 T HA 0.238 4.598 4.350 0.016 0.000 0.253 243 T C -0.042 174.917 174.700 0.433 0.000 1.118 243 T CA 0.304 62.612 62.100 0.348 0.000 1.058 243 T CB -0.095 68.906 68.868 0.221 0.000 0.953 243 T HN 0.206 nan 8.240 nan 0.000 0.515 244 Y N 1.510 122.018 120.300 0.346 0.000 2.373 244 Y HA 0.583 5.143 4.550 0.016 0.000 0.336 244 Y C -0.522 175.380 175.900 0.004 0.000 0.979 244 Y CA -2.217 55.987 58.100 0.174 0.000 1.080 244 Y CB 1.509 40.063 38.460 0.155 0.000 1.190 244 Y HN -0.019 nan 8.280 nan 0.000 0.446 245 R N 8.062 128.026 120.500 -0.893 0.000 2.207 245 R HA 0.448 4.798 4.340 0.016 0.000 0.334 245 R C -2.679 172.815 176.300 -1.342 0.000 1.013 245 R CA -2.033 53.261 56.100 -1.343 0.000 0.858 245 R CB 0.773 30.374 30.300 -1.166 0.000 1.094 245 R HN 0.453 nan 8.270 nan 0.000 0.457 246 P HA 0.048 nan 4.420 nan 0.000 0.271 246 P C -0.908 175.645 177.300 -1.246 0.000 1.220 246 P CA 0.058 62.451 63.100 -1.178 0.000 0.768 246 P CB 1.405 32.270 31.700 -1.391 0.000 0.848 247 T N -0.056 113.759 114.554 -1.232 0.000 2.804 247 T HA 0.843 5.202 4.350 0.016 0.000 0.290 247 T C 0.004 173.939 174.700 -1.275 0.000 1.099 247 T CA -0.396 60.735 62.100 -1.615 0.000 1.011 247 T CB 1.970 70.154 68.868 -1.138 0.000 1.291 247 T HN 0.503 nan 8.240 nan 0.000 0.523 248 G N 0.053 108.182 108.800 -1.119 0.000 2.899 248 G HA2 0.536 4.506 3.960 0.016 0.000 0.137 248 G HA3 0.536 4.506 3.960 0.016 0.000 0.137 248 G C -0.466 174.401 174.900 -0.054 0.000 1.198 248 G CA 0.107 44.971 45.100 -0.394 0.000 1.126 248 G HN 1.304 nan 8.290 nan 0.000 0.589 249 T N -0.929 113.680 114.554 0.091 0.000 2.728 249 T HA 0.496 4.855 4.350 0.016 0.000 0.296 249 T C -0.517 174.330 174.700 0.245 0.000 0.940 249 T CA -0.424 61.764 62.100 0.146 0.000 1.013 249 T CB 0.539 69.452 68.868 0.075 0.000 0.912 249 T HN 0.516 nan 8.240 nan 0.000 0.484 250 Y N 4.637 125.032 120.300 0.159 0.000 2.526 250 Y HA 0.300 4.860 4.550 0.016 0.000 0.330 250 Y C 0.948 176.801 175.900 -0.078 0.000 1.156 250 Y CA -0.126 57.992 58.100 0.030 0.000 1.419 250 Y CB 0.840 39.319 38.460 0.032 0.000 1.250 250 Y HN 0.631 nan 8.280 nan 0.000 0.540 251 K N 3.750 123.609 120.400 -0.901 0.000 2.344 251 K HA 0.473 4.802 4.320 0.016 0.000 0.200 251 K C 0.519 176.478 176.600 -1.068 0.000 1.132 251 K CA 0.781 56.597 56.287 -0.786 0.000 0.935 251 K CB 0.422 32.494 32.500 -0.713 0.000 1.089 251 K HN 0.900 nan 8.250 nan 0.000 0.496 252 G N 0.220 108.124 108.800 -1.493 0.000 2.345 252 G HA2 0.197 4.166 3.960 0.016 0.000 0.285 252 G HA3 0.197 4.166 3.960 0.016 0.000 0.285 252 G C -1.334 173.297 174.900 -0.449 0.000 1.297 252 G CA -0.217 44.428 45.100 -0.758 0.000 0.875 252 G HN 0.092 nan 8.290 nan 0.000 0.506 253 T N -2.963 111.535 114.554 -0.093 0.000 2.916 253 T HA 0.841 5.200 4.350 0.016 0.000 0.292 253 T C -1.103 173.638 174.700 0.068 0.000 1.064 253 T CA -0.451 61.667 62.100 0.030 0.000 1.011 253 T CB 1.903 70.834 68.868 0.104 0.000 1.152 253 T HN 2.000 nan 8.240 nan 0.000 0.510 254 V N 0.521 120.502 119.914 0.112 0.000 2.888 254 V HA 0.789 4.919 4.120 0.016 0.000 0.309 254 V C -1.489 174.676 176.094 0.117 0.000 1.114 254 V CA -0.925 61.407 62.300 0.054 0.000 0.940 254 V CB 2.188 33.967 31.823 -0.074 0.000 1.021 254 V HN 1.153 nan 8.190 nan 0.000 0.426 255 K N 3.682 124.115 120.400 0.054 0.000 2.211 255 K HA 0.805 5.134 4.320 0.016 0.000 0.275 255 K C -0.789 175.840 176.600 0.049 0.000 1.024 255 K CA 0.242 56.584 56.287 0.091 0.000 0.887 255 K CB 1.453 33.982 32.500 0.048 0.000 1.084 255 K HN 0.882 nan 8.250 nan 0.000 0.463 256 S N 3.449 119.237 115.700 0.146 0.000 2.535 256 S HA 0.260 4.739 4.470 0.016 0.000 0.272 256 S C -1.397 173.325 174.600 0.204 0.000 1.149 256 S CA -0.590 57.653 58.200 0.071 0.000 0.888 256 S CB 0.616 63.712 63.200 -0.173 0.000 1.110 256 S HN 0.846 nan 8.310 nan 0.000 0.463 257 D N 2.790 123.263 120.400 0.123 0.000 2.737 257 D HA -0.202 4.448 4.640 0.016 0.000 0.233 257 D C 0.987 177.354 176.300 0.111 0.000 1.155 257 D CA 1.759 55.831 54.000 0.121 0.000 0.667 257 D CB -1.484 39.422 40.800 0.175 0.000 1.060 257 D HN 1.549 nan 8.370 nan 0.000 0.427 258 G N -1.378 107.473 108.800 0.085 0.000 2.217 258 G HA2 -0.165 3.804 3.960 0.016 0.000 0.246 258 G HA3 -0.165 3.804 3.960 0.016 0.000 0.246 258 G C 0.494 175.424 174.900 0.049 0.000 0.990 258 G CA 0.441 45.573 45.100 0.052 0.000 0.627 258 G HN 0.947 nan 8.290 nan 0.000 0.522 259 G N -0.972 107.880 108.800 0.088 0.000 2.498 259 G HA2 0.674 4.644 3.960 0.016 0.000 0.312 259 G HA3 0.674 4.644 3.960 0.016 0.000 0.312 259 G C -0.639 174.276 174.900 0.024 0.000 1.230 259 G CA 0.363 45.453 45.100 -0.017 0.000 0.968 259 G HN 0.586 nan 8.290 nan 0.000 0.481 260 T N 0.792 115.309 114.554 -0.062 0.000 2.794 260 T HA 0.534 4.893 4.350 0.016 0.000 0.280 260 T C -1.257 173.416 174.700 -0.044 0.000 0.987 260 T CA 0.071 62.198 62.100 0.045 0.000 0.993 260 T CB 0.763 69.661 68.868 0.050 0.000 0.939 260 T HN 0.319 nan 8.240 nan 0.000 0.449 261 Y N 0.739 121.122 120.300 0.138 0.000 2.468 261 Y HA 0.396 4.955 4.550 0.015 0.000 0.342 261 Y C 0.351 176.313 175.900 0.103 0.000 1.021 261 Y CA -1.415 56.789 58.100 0.174 0.000 1.079 261 Y CB 1.154 39.787 38.460 0.288 0.000 1.226 261 Y HN 0.511 nan 8.280 nan 0.000 0.460 262 D N 2.738 123.255 120.400 0.195 0.000 2.256 262 D HA 0.335 4.985 4.640 0.016 0.000 0.250 262 D C -0.432 175.734 176.300 -0.223 0.000 1.093 262 D CA 0.110 54.085 54.000 -0.042 0.000 0.882 262 D CB 1.534 42.245 40.800 -0.149 0.000 1.185 262 D HN 0.393 nan 8.370 nan 0.000 0.437 263 I N 2.573 122.883 120.570 -0.434 0.000 2.336 263 I HA 0.256 4.436 4.170 0.016 0.000 0.292 263 I C -0.700 175.052 176.117 -0.607 0.000 0.991 263 I CA -0.552 60.546 61.300 -0.337 0.000 1.227 263 I CB 0.614 38.430 38.000 -0.306 0.000 1.366 263 I HN 0.207 nan 8.210 nan 0.000 0.466 264 Y N 2.921 123.189 120.300 -0.053 0.000 2.581 264 Y HA 0.565 5.124 4.550 0.016 0.000 0.345 264 Y C 0.082 175.985 175.900 0.004 0.000 1.036 264 Y CA -0.874 57.187 58.100 -0.064 0.000 1.042 264 Y CB 2.274 40.667 38.460 -0.111 0.000 1.289 264 Y HN 0.286 nan 8.280 nan 0.000 0.471 265 T N 1.249 115.920 114.554 0.196 0.000 2.900 265 T HA 0.737 5.096 4.350 0.016 0.000 0.295 265 T C -0.829 173.979 174.700 0.180 0.000 1.044 265 T CA -0.555 61.651 62.100 0.176 0.000 0.995 265 T CB 1.224 70.112 68.868 0.033 0.000 1.072 265 T HN 0.817 nan 8.240 nan 0.000 0.473 266 T N -0.394 114.286 114.554 0.210 0.000 2.787 266 T HA 0.762 5.121 4.350 0.016 0.000 0.297 266 T C -1.055 173.661 174.700 0.027 0.000 1.221 266 T CA -0.767 61.405 62.100 0.120 0.000 1.006 266 T CB 1.828 70.794 68.868 0.163 0.000 1.328 266 T HN 0.451 nan 8.240 nan 0.000 0.509 267 T N 1.457 115.969 114.554 -0.070 0.000 2.886 267 T HA 0.675 5.035 4.350 0.016 0.000 0.292 267 T C -0.851 173.604 174.700 -0.410 0.000 1.012 267 T CA -0.930 60.998 62.100 -0.286 0.000 0.982 267 T CB 1.398 70.043 68.868 -0.371 0.000 1.018 267 T HN 0.508 nan 8.240 nan 0.000 0.451 268 R N 1.927 122.006 120.500 -0.702 0.000 2.562 268 R HA 0.579 4.928 4.340 0.016 0.000 0.298 268 R C -1.445 174.397 176.300 -0.764 0.000 0.961 268 R CA -0.633 55.053 56.100 -0.689 0.000 0.881 268 R CB 1.626 31.337 30.300 -0.983 0.000 1.159 268 R HN 0.615 nan 8.270 nan 0.000 0.450 269 Y N 0.096 120.244 120.300 -0.253 0.000 2.536 269 Y HA 0.276 4.836 4.550 0.016 0.000 0.347 269 Y C 0.753 176.605 175.900 -0.080 0.000 1.000 269 Y CA -1.321 56.689 58.100 -0.151 0.000 1.051 269 Y CB 1.114 39.521 38.460 -0.089 0.000 1.259 269 Y HN 0.567 nan 8.280 nan 0.000 0.468 270 N N 0.255 119.041 118.700 0.143 0.000 2.698 270 N HA -0.191 4.559 4.740 0.016 0.000 0.258 270 N C -0.791 174.778 175.510 0.098 0.000 0.978 270 N CA 1.072 54.184 53.050 0.104 0.000 0.777 270 N CB -0.586 37.953 38.487 0.086 0.000 0.907 270 N HN 0.729 nan 8.380 nan 0.000 0.543 271 A N 0.033 122.922 122.820 0.115 0.000 2.423 271 A HA 0.806 5.136 4.320 0.016 0.000 0.304 271 A C -2.496 175.223 177.584 0.226 0.000 1.104 271 A CA -1.461 50.671 52.037 0.159 0.000 0.757 271 A CB 1.819 20.906 19.000 0.145 0.000 1.313 271 A HN -0.078 nan 8.150 nan 0.000 0.423 272 P HA 0.346 nan 4.420 nan 0.000 0.271 272 P C -0.264 177.043 177.300 0.011 0.000 1.218 272 P CA 0.130 63.265 63.100 0.058 0.000 0.780 272 P CB 1.198 32.894 31.700 -0.006 0.000 0.901 273 S N 0.989 116.561 115.700 -0.214 0.000 2.688 273 S HA 0.385 4.865 4.470 0.016 0.000 0.275 273 S C 1.099 175.231 174.600 -0.779 0.000 1.175 273 S CA -0.815 57.023 58.200 -0.602 0.000 0.818 273 S CB 0.299 63.063 63.200 -0.727 0.000 1.157 273 S HN 0.398 nan 8.310 nan 0.000 0.482 274 I N -1.952 117.831 120.570 -1.312 0.000 2.850 274 I HA 0.085 4.264 4.170 0.016 0.000 0.266 274 I C 0.612 176.393 176.117 -0.561 0.000 1.257 274 I CA 1.225 61.989 61.300 -0.895 0.000 1.465 274 I CB -0.521 36.788 38.000 -1.152 0.000 1.091 274 I HN 0.393 nan 8.210 nan 0.000 0.467 275 D N 1.257 121.351 120.400 -0.510 0.000 2.366 275 D HA 0.319 4.969 4.640 0.016 0.000 0.205 275 D C 0.926 177.114 176.300 -0.187 0.000 1.022 275 D CA 0.885 54.707 54.000 -0.296 0.000 0.868 275 D CB 1.025 41.674 40.800 -0.252 0.000 0.953 275 D HN 0.569 nan 8.370 nan 0.000 0.514 276 G N 0.258 108.955 108.800 -0.171 0.000 2.356 276 G HA2 0.179 4.149 3.960 0.016 0.000 0.294 276 G HA3 0.179 4.149 3.960 0.016 0.000 0.294 276 G C -0.635 174.232 174.900 -0.055 0.000 1.423 276 G CA -0.259 44.790 45.100 -0.085 0.000 0.806 276 G HN -0.064 nan 8.290 nan 0.000 0.527 277 D N -1.133 119.264 120.400 -0.005 0.000 2.348 277 D HA 0.074 4.723 4.640 0.016 0.000 0.211 277 D C 0.574 176.912 176.300 0.063 0.000 0.998 277 D CA 0.445 54.467 54.000 0.036 0.000 0.873 277 D CB 0.375 41.212 40.800 0.062 0.000 0.925 277 D HN 0.163 nan 8.370 nan 0.000 0.524 278 R N 0.683 121.216 120.500 0.055 0.000 2.545 278 R HA 0.394 4.743 4.340 0.016 0.000 0.289 278 R C -0.511 175.838 176.300 0.081 0.000 1.327 278 R CA -0.215 55.930 56.100 0.076 0.000 1.040 278 R CB 0.978 31.315 30.300 0.062 0.000 1.176 278 R HN 0.279 nan 8.270 nan 0.000 0.518 279 T N -2.173 112.460 114.554 0.132 0.000 2.838 279 T HA 0.586 4.945 4.350 0.016 0.000 0.292 279 T C -0.272 174.528 174.700 0.168 0.000 1.113 279 T CA -0.625 61.564 62.100 0.149 0.000 1.008 279 T CB 2.304 71.262 68.868 0.150 0.000 1.259 279 T HN 0.106 nan 8.240 nan 0.000 0.520 280 T N 2.272 116.899 114.554 0.123 0.000 2.792 280 T HA 0.733 5.092 4.350 0.016 0.000 0.280 280 T C -1.092 173.620 174.700 0.020 0.000 0.990 280 T CA -0.510 61.556 62.100 -0.057 0.000 0.960 280 T CB 0.056 68.900 68.868 -0.041 0.000 0.939 280 T HN 0.663 nan 8.240 nan 0.000 0.439 281 F N -0.859 118.996 119.950 -0.157 0.000 2.711 281 F HA 0.761 5.298 4.527 0.016 0.000 0.313 281 F C -0.407 175.275 175.800 -0.196 0.000 1.141 281 F CA -1.269 56.648 58.000 -0.137 0.000 0.941 281 F CB 0.685 39.662 39.000 -0.038 0.000 1.349 281 F HN 0.239 nan 8.300 nan 0.000 0.464 282 T N 0.985 115.551 114.554 0.019 0.000 2.909 282 T HA 0.445 4.804 4.350 0.016 0.000 0.286 282 T C -0.851 173.786 174.700 -0.105 0.000 1.002 282 T CA -0.529 61.513 62.100 -0.097 0.000 1.074 282 T CB 1.213 70.012 68.868 -0.116 0.000 0.984 282 T HN 0.555 nan 8.240 nan 0.000 0.495 283 Q N 1.321 121.071 119.800 -0.083 0.000 2.333 283 Q HA 0.433 4.783 4.340 0.016 0.000 0.267 283 Q C -1.449 174.512 176.000 -0.066 0.000 1.012 283 Q CA -0.870 54.837 55.803 -0.160 0.000 0.824 283 Q CB 1.690 30.416 28.738 -0.019 0.000 1.290 283 Q HN 0.536 nan 8.270 nan 0.000 0.449 284 Y N 0.832 120.869 120.300 -0.439 0.000 2.352 284 Y HA 0.453 5.012 4.550 0.016 0.000 0.339 284 Y C -0.829 174.719 175.900 -0.586 0.000 0.992 284 Y CA -1.619 56.124 58.100 -0.594 0.000 1.100 284 Y CB 0.864 38.670 38.460 -1.090 0.000 1.192 284 Y HN 0.542 nan 8.280 nan 0.000 0.458 285 W N 0.350 121.547 121.300 -0.172 0.000 2.819 285 W HA 0.677 5.346 4.660 0.016 0.000 0.337 285 W C -0.621 176.050 176.519 0.254 0.000 1.077 285 W CA -0.733 56.673 57.345 0.102 0.000 1.226 285 W CB 1.917 31.450 29.460 0.123 0.000 1.419 285 W HN 0.204 nan 8.180 nan 0.000 0.502 286 S N 1.655 117.790 115.700 0.724 0.000 2.530 286 S HA 0.648 5.128 4.470 0.016 0.000 0.322 286 S C -1.004 173.951 174.600 0.591 0.000 1.085 286 S CA -0.662 57.912 58.200 0.623 0.000 1.096 286 S CB 0.925 64.394 63.200 0.449 0.000 0.988 286 S HN 0.213 nan 8.310 nan 0.000 0.466 287 V N 4.447 124.687 119.914 0.544 0.000 2.407 287 V HA 0.424 4.553 4.120 0.016 0.000 0.291 287 V C 0.491 176.805 176.094 0.367 0.000 1.018 287 V CA -0.947 61.600 62.300 0.412 0.000 0.842 287 V CB 1.292 33.224 31.823 0.181 0.000 0.996 287 V HN 0.774 nan 8.190 nan 0.000 0.426 288 R N 2.496 123.199 120.500 0.338 0.000 2.638 288 R HA 0.001 4.350 4.340 0.016 0.000 0.268 288 R C 1.271 177.653 176.300 0.135 0.000 1.006 288 R CA 0.434 56.495 56.100 -0.065 0.000 1.088 288 R CB 0.442 30.676 30.300 -0.110 0.000 0.950 288 R HN 0.743 nan 8.270 nan 0.000 0.419 289 Q N 0.522 120.345 119.800 0.039 0.000 2.230 289 Q HA -0.057 4.293 4.340 0.016 0.000 0.202 289 Q C 0.147 176.280 176.000 0.221 0.000 0.963 289 Q CA 1.223 57.094 55.803 0.112 0.000 0.866 289 Q CB 0.286 29.057 28.738 0.055 0.000 0.931 289 Q HN 0.677 nan 8.270 nan 0.000 0.452 290 S N -0.968 114.861 115.700 0.215 0.000 2.618 290 S HA 0.442 4.921 4.470 0.016 0.000 0.277 290 S C -1.079 173.549 174.600 0.047 0.000 1.138 290 S CA -1.184 57.141 58.200 0.208 0.000 0.844 290 S CB 1.938 65.187 63.200 0.080 0.000 1.127 290 S HN -0.051 nan 8.310 nan 0.000 0.474 291 K N 0.821 121.070 120.400 -0.251 0.000 2.401 291 K HA 0.174 4.503 4.320 0.016 0.000 0.278 291 K C 0.242 176.743 176.600 -0.165 0.000 1.018 291 K CA -0.149 55.878 56.287 -0.433 0.000 0.981 291 K CB 0.446 32.598 32.500 -0.580 0.000 0.933 291 K HN 0.492 nan 8.250 nan 0.000 0.477 292 R N 3.655 124.093 120.500 -0.104 0.000 2.390 292 R HA 0.140 4.490 4.340 0.016 0.000 0.291 292 R C -2.211 174.074 176.300 -0.025 0.000 1.070 292 R CA -1.536 54.545 56.100 -0.032 0.000 1.014 292 R CB 0.422 30.741 30.300 0.032 0.000 1.007 292 R HN 0.322 nan 8.270 nan 0.000 0.466 293 P HA -0.008 nan 4.420 nan 0.000 0.266 293 P C -0.861 176.452 177.300 0.022 0.000 1.193 293 P CA 0.117 63.218 63.100 0.003 0.000 0.770 293 P CB 0.805 32.498 31.700 -0.011 0.000 0.836 294 T N -2.188 112.404 114.554 0.063 0.000 2.926 294 T HA 0.626 4.986 4.350 0.016 0.000 0.289 294 T C 0.861 175.612 174.700 0.085 0.000 1.054 294 T CA -0.051 62.107 62.100 0.097 0.000 1.015 294 T CB 1.746 70.731 68.868 0.195 0.000 1.167 294 T HN 0.674 nan 8.240 nan 0.000 0.526 295 G N 0.801 109.656 108.800 0.093 0.000 2.258 295 G HA2 -0.184 3.785 3.960 0.016 0.000 0.233 295 G HA3 -0.184 3.785 3.960 0.016 0.000 0.233 295 G C 0.232 175.153 174.900 0.035 0.000 1.006 295 G CA 0.278 45.424 45.100 0.077 0.000 0.620 295 G HN 1.643 nan 8.290 nan 0.000 0.511 296 S N -0.108 115.588 115.700 -0.007 0.000 2.689 296 S HA 0.685 5.164 4.470 0.016 0.000 0.306 296 S C -0.242 174.295 174.600 -0.105 0.000 1.104 296 S CA -0.486 57.676 58.200 -0.063 0.000 0.973 296 S CB 1.439 64.584 63.200 -0.091 0.000 1.121 296 S HN 0.460 nan 8.310 nan 0.000 0.523 297 N N 0.349 118.953 118.700 -0.159 0.000 2.441 297 N HA 0.498 5.248 4.740 0.016 0.000 0.251 297 N C -0.477 174.885 175.510 -0.248 0.000 1.242 297 N CA 0.179 53.116 53.050 -0.189 0.000 0.898 297 N CB 0.379 38.715 38.487 -0.251 0.000 1.100 297 N HN 0.917 nan 8.380 nan 0.000 0.443 298 A N 1.016 123.618 122.820 -0.364 0.000 2.498 298 A HA 0.760 5.089 4.320 0.016 0.000 0.298 298 A C -0.767 176.658 177.584 -0.266 0.000 1.075 298 A CA -0.628 51.163 52.037 -0.411 0.000 0.714 298 A CB 1.526 20.074 19.000 -0.755 0.000 1.299 298 A HN 0.492 nan 8.150 nan 0.000 0.407 299 T N 1.416 115.938 114.554 -0.053 0.000 2.876 299 T HA 0.613 4.972 4.350 0.016 0.000 0.289 299 T C -0.792 174.027 174.700 0.199 0.000 1.014 299 T CA -0.109 62.043 62.100 0.087 0.000 0.986 299 T CB 0.958 69.858 68.868 0.053 0.000 1.021 299 T HN 0.451 nan 8.240 nan 0.000 0.458 300 I N 2.565 123.290 120.570 0.259 0.000 2.420 300 I HA 0.239 4.418 4.170 0.016 0.000 0.282 300 I C 0.095 176.345 176.117 0.222 0.000 1.019 300 I CA -0.611 60.849 61.300 0.266 0.000 1.130 300 I CB 1.676 39.835 38.000 0.265 0.000 1.262 300 I HN 0.552 nan 8.210 nan 0.000 0.454 301 T N 6.607 121.278 114.554 0.194 0.000 3.414 301 T HA 0.066 4.425 4.350 0.016 0.000 0.304 301 T C 0.973 175.777 174.700 0.173 0.000 1.241 301 T CA -0.219 61.961 62.100 0.135 0.000 1.076 301 T CB -0.216 68.686 68.868 0.056 0.000 1.134 301 T HN 0.396 nan 8.240 nan 0.000 0.759 302 F N 3.287 123.245 119.950 0.014 0.000 2.192 302 F HA -0.189 4.347 4.527 0.015 0.000 0.301 302 F C 2.468 178.177 175.800 -0.151 0.000 1.079 302 F CA 1.641 59.612 58.000 -0.050 0.000 1.303 302 F CB -0.535 38.408 39.000 -0.096 0.000 1.024 302 F HN 0.545 nan 8.300 nan 0.000 0.494 303 S N -0.163 115.405 115.700 -0.220 0.000 2.419 303 S HA -0.200 4.280 4.470 0.016 0.000 0.233 303 S C 1.854 176.230 174.600 -0.373 0.000 1.016 303 S CA 1.172 59.155 58.200 -0.361 0.000 0.974 303 S CB -0.735 62.383 63.200 -0.135 0.000 0.786 303 S HN 0.422 nan 8.310 nan 0.000 0.492 304 N N 1.875 120.390 118.700 -0.309 0.000 2.120 304 N HA -0.091 4.658 4.740 0.016 0.000 0.188 304 N C 1.665 176.808 175.510 -0.612 0.000 1.024 304 N CA 1.690 54.503 53.050 -0.395 0.000 0.852 304 N CB -0.696 37.560 38.487 -0.384 0.000 1.003 304 N HN 0.634 nan 8.380 nan 0.000 0.424 305 H N 0.088 118.775 119.070 -0.638 0.000 2.326 305 H HA 0.039 4.605 4.556 0.016 0.000 0.301 305 H C 2.173 176.663 175.328 -1.397 0.000 1.081 305 H CA 0.991 56.400 56.048 -1.065 0.000 1.334 305 H CB -0.362 28.722 29.762 -1.129 0.000 1.385 305 H HN -0.027 nan 8.280 nan 0.000 0.504 306 V N 2.202 121.401 119.914 -1.191 0.000 2.282 306 V HA -0.288 3.842 4.120 0.016 0.000 0.249 306 V C 2.216 178.066 176.094 -0.407 0.000 1.057 306 V CA 1.873 63.690 62.300 -0.805 0.000 1.032 306 V CB -0.423 30.927 31.823 -0.787 0.000 0.645 306 V HN 0.473 nan 8.190 nan 0.000 0.447 307 N N 0.288 118.759 118.700 -0.381 0.000 2.120 307 N HA -0.115 4.635 4.740 0.016 0.000 0.188 307 N C 1.895 177.306 175.510 -0.165 0.000 1.024 307 N CA 1.710 54.627 53.050 -0.222 0.000 0.852 307 N CB -0.418 37.956 38.487 -0.189 0.000 1.003 307 N HN 0.514 nan 8.380 nan 0.000 0.424 308 A N 0.820 123.514 122.820 -0.211 0.000 1.898 308 A HA -0.108 4.221 4.320 0.016 0.000 0.216 308 A C 1.896 179.577 177.584 0.161 0.000 1.181 308 A CA 0.847 52.855 52.037 -0.048 0.000 0.620 308 A CB -0.802 18.166 19.000 -0.055 0.000 0.819 308 A HN 0.297 nan 8.150 nan 0.000 0.442 309 W N 0.319 121.578 121.300 -0.069 0.000 2.335 309 W HA -0.140 4.530 4.660 0.017 0.000 0.311 309 W C 2.241 178.688 176.519 -0.120 0.000 1.213 309 W CA 1.251 58.523 57.345 -0.120 0.000 1.274 309 W CB -1.057 28.286 29.460 -0.196 0.000 1.148 309 W HN 0.397 nan 8.180 nan 0.000 0.498 310 K N 0.337 120.799 120.400 0.105 0.000 2.074 310 K HA -0.194 4.136 4.320 0.016 0.000 0.209 310 K C 2.176 178.760 176.600 -0.026 0.000 1.048 310 K CA 2.165 58.462 56.287 0.017 0.000 0.926 310 K CB -0.317 32.171 32.500 -0.020 0.000 0.713 310 K HN -0.111 nan 8.250 nan 0.000 0.444 311 S N -0.076 115.588 115.700 -0.060 0.000 2.387 311 S HA -0.153 4.326 4.470 0.016 0.000 0.230 311 S C 1.202 175.622 174.600 -0.300 0.000 1.035 311 S CA 1.061 59.146 58.200 -0.192 0.000 1.014 311 S CB -0.371 62.641 63.200 -0.314 0.000 0.836 311 S HN 0.432 nan 8.310 nan 0.000 0.466 312 H N -0.167 118.865 119.070 -0.065 0.000 2.524 312 H HA 0.284 4.849 4.556 0.016 0.000 0.280 312 H C 1.600 176.863 175.328 -0.107 0.000 1.018 312 H CA 0.491 56.483 56.048 -0.093 0.000 1.165 312 H CB -0.100 29.588 29.762 -0.124 0.000 1.411 312 H HN 0.521 nan 8.280 nan 0.000 0.569 313 G N 1.539 110.324 108.800 -0.024 0.000 2.147 313 G HA2 -0.295 3.675 3.960 0.016 0.000 0.244 313 G HA3 -0.295 3.675 3.960 0.016 0.000 0.244 313 G C 0.218 175.070 174.900 -0.079 0.000 1.005 313 G CA 0.065 45.142 45.100 -0.038 0.000 0.713 313 G HN 0.292 nan 8.290 nan 0.000 0.515 314 M N 1.182 120.688 119.600 -0.157 0.000 2.208 314 M HA 0.330 4.820 4.480 0.016 0.000 0.352 314 M C -0.069 176.151 176.300 -0.133 0.000 1.137 314 M CA -0.295 54.737 55.300 -0.448 0.000 1.091 314 M CB 0.589 32.526 32.600 -1.104 0.000 1.309 314 M HN 0.225 nan 8.290 nan 0.000 0.408 315 N N 2.213 120.969 118.700 0.093 0.000 2.438 315 N HA 0.527 5.276 4.740 0.016 0.000 0.282 315 N C -0.893 174.767 175.510 0.249 0.000 1.037 315 N CA -0.507 52.636 53.050 0.155 0.000 0.942 315 N CB 1.441 39.975 38.487 0.078 0.000 1.136 315 N HN 0.498 nan 8.380 nan 0.000 0.481 316 L N 0.857 122.183 121.223 0.172 0.000 2.466 316 L HA 0.389 4.739 4.340 0.016 0.000 0.257 316 L C 1.479 178.263 176.870 -0.144 0.000 1.189 316 L CA -0.507 54.315 54.840 -0.031 0.000 0.813 316 L CB 0.486 42.478 42.059 -0.111 0.000 1.118 316 L HN 0.590 nan 8.230 nan 0.000 0.471 317 G N -0.428 108.185 108.800 -0.312 0.000 2.651 317 G HA2 0.195 4.164 3.960 0.016 0.000 0.260 317 G HA3 0.195 4.164 3.960 0.016 0.000 0.260 317 G C 0.745 175.506 174.900 -0.232 0.000 1.216 317 G CA 0.154 45.104 45.100 -0.249 0.000 0.913 317 G HN 0.749 nan 8.290 nan 0.000 0.535 318 S N -1.215 114.427 115.700 -0.097 0.000 2.517 318 S HA 0.047 4.527 4.470 0.016 0.000 0.214 318 S C 0.829 175.481 174.600 0.087 0.000 0.991 318 S CA -0.049 58.176 58.200 0.042 0.000 0.906 318 S CB 0.084 63.316 63.200 0.053 0.000 0.789 318 S HN 0.475 nan 8.310 nan 0.000 0.513 319 N N 1.054 119.731 118.700 -0.038 0.000 2.546 319 N HA 0.270 5.020 4.740 0.016 0.000 0.238 319 N C -1.811 173.677 175.510 -0.036 0.000 0.984 319 N CA -0.664 52.400 53.050 0.023 0.000 0.935 319 N CB 0.139 38.614 38.487 -0.021 0.000 1.122 319 N HN 0.296 nan 8.380 nan 0.000 0.510 320 W N 3.202 124.484 121.300 -0.030 0.000 2.304 320 W HA 0.509 5.179 4.660 0.016 0.000 0.313 320 W C 0.759 177.246 176.519 -0.052 0.000 1.323 320 W CA -0.252 57.079 57.345 -0.024 0.000 1.223 320 W CB 0.548 30.005 29.460 -0.004 0.000 1.237 320 W HN 0.523 nan 8.180 nan 0.000 0.535 321 A N 3.799 126.637 122.820 0.029 0.000 3.444 321 A HA 0.667 4.996 4.320 0.016 0.000 0.189 321 A C -0.841 176.710 177.584 -0.056 0.000 1.542 321 A CA -0.564 51.424 52.037 -0.081 0.000 0.867 321 A CB -0.450 18.384 19.000 -0.277 0.000 1.712 321 A HN 0.594 nan 8.150 nan 0.000 0.556 322 Y N -0.857 119.334 120.300 -0.183 0.000 2.385 322 Y HA 0.508 5.067 4.550 0.016 0.000 0.346 322 Y C 0.104 175.947 175.900 -0.095 0.000 1.270 322 Y CA -0.195 57.740 58.100 -0.276 0.000 1.472 322 Y CB 0.350 38.337 38.460 -0.790 0.000 1.354 322 Y HN 0.652 nan 8.280 nan 0.000 0.611 323 Q N 2.580 122.533 119.800 0.255 0.000 2.309 323 Q HA 0.605 4.954 4.340 0.016 0.000 0.254 323 Q C -1.991 174.198 176.000 0.316 0.000 0.938 323 Q CA -0.790 55.146 55.803 0.221 0.000 0.789 323 Q CB 1.852 30.773 28.738 0.306 0.000 1.313 323 Q HN 0.921 nan 8.270 nan 0.000 0.438 324 V N 0.672 120.724 119.914 0.229 0.000 3.102 324 V HA 0.699 4.828 4.120 0.016 0.000 0.312 324 V C -0.831 175.338 176.094 0.125 0.000 1.135 324 V CA -1.259 61.149 62.300 0.181 0.000 1.022 324 V CB 2.049 33.962 31.823 0.150 0.000 1.056 324 V HN 0.854 nan 8.190 nan 0.000 0.436 325 M N 3.246 122.889 119.600 0.073 0.000 2.151 325 M HA 0.782 5.272 4.480 0.016 0.000 0.349 325 M C -0.101 176.249 176.300 0.083 0.000 1.284 325 M CA -0.189 55.135 55.300 0.039 0.000 1.173 325 M CB -0.426 32.177 32.600 0.004 0.000 1.469 325 M HN 1.235 nan 8.290 nan 0.000 0.439 326 A N 3.193 126.049 122.820 0.059 0.000 2.322 326 A HA 0.869 5.199 4.320 0.016 0.000 0.327 326 A C -0.481 177.186 177.584 0.137 0.000 1.134 326 A CA -0.656 51.413 52.037 0.053 0.000 0.831 326 A CB 0.973 19.926 19.000 -0.078 0.000 1.288 326 A HN 0.642 nan 8.150 nan 0.000 0.472 327 T N 1.476 116.142 114.554 0.188 0.000 2.772 327 T HA 0.468 4.828 4.350 0.016 0.000 0.288 327 T C -0.414 174.247 174.700 -0.066 0.000 0.994 327 T CA -0.185 62.053 62.100 0.231 0.000 0.951 327 T CB 0.704 69.822 68.868 0.416 0.000 0.933 327 T HN 0.696 nan 8.240 nan 0.000 0.447 328 E N 2.224 122.323 120.200 -0.168 0.000 2.207 328 E HA 0.713 5.072 4.350 0.016 0.000 0.270 328 E C -0.493 175.598 176.600 -0.848 0.000 0.927 328 E CA -0.844 55.248 56.400 -0.514 0.000 0.799 328 E CB 1.419 31.001 29.700 -0.197 0.000 1.172 328 E HN 0.747 nan 8.360 nan 0.000 0.404 329 G N 1.765 109.687 108.800 -1.463 0.000 2.690 329 G HA2 0.475 4.444 3.960 0.016 0.000 0.293 329 G HA3 0.475 4.444 3.960 0.016 0.000 0.293 329 G C -2.253 172.393 174.900 -0.424 0.000 1.399 329 G CA -0.477 44.009 45.100 -1.022 0.000 0.890 329 G HN 0.380 nan 8.290 nan 0.000 0.485 330 Y N 0.367 120.539 120.300 -0.212 0.000 2.358 330 Y HA 0.345 4.905 4.550 0.016 0.000 0.324 330 Y C 0.312 176.235 175.900 0.038 0.000 1.123 330 Y CA -0.824 57.236 58.100 -0.066 0.000 1.067 330 Y CB 1.425 39.824 38.460 -0.102 0.000 1.230 330 Y HN 0.831 nan 8.280 nan 0.000 0.429 331 Q N 2.747 122.340 119.800 -0.344 0.000 2.451 331 Q HA -0.183 4.166 4.340 0.016 0.000 0.305 331 Q C -0.463 175.517 176.000 -0.034 0.000 1.345 331 Q CA 1.369 56.994 55.803 -0.297 0.000 0.854 331 Q CB -1.492 26.926 28.738 -0.534 0.000 1.162 331 Q HN 0.694 nan 8.270 nan 0.000 0.440 332 S N -2.646 113.159 115.700 0.175 0.000 2.819 332 S HA 0.847 5.326 4.470 0.016 0.000 0.299 332 S C -0.405 174.373 174.600 0.296 0.000 1.192 332 S CA -0.561 57.788 58.200 0.250 0.000 0.847 332 S CB 2.656 66.086 63.200 0.382 0.000 1.224 332 S HN 0.104 nan 8.310 nan 0.000 0.537 333 S N -1.503 114.216 115.700 0.032 0.000 2.811 333 S HA 1.047 5.526 4.470 0.016 0.000 0.311 333 S C -0.013 173.895 174.600 -1.155 0.000 1.152 333 S CA -0.165 57.763 58.200 -0.454 0.000 0.864 333 S CB 1.311 64.336 63.200 -0.293 0.000 1.226 333 S HN 1.842 nan 8.310 nan 0.000 0.541 334 G N 0.157 107.991 108.800 -1.611 0.000 2.369 334 G HA2 0.421 4.390 3.960 0.016 0.000 0.293 334 G HA3 0.421 4.390 3.960 0.016 0.000 0.293 334 G C -1.707 172.311 174.900 -1.471 0.000 1.301 334 G CA -0.570 43.566 45.100 -1.607 0.000 0.913 334 G HN 0.733 nan 8.290 nan 0.000 0.540 335 S N -0.829 114.364 115.700 -0.844 0.000 2.549 335 S HA 0.919 5.398 4.470 0.016 0.000 0.280 335 S C -0.213 174.444 174.600 0.095 0.000 1.109 335 S CA 0.090 58.149 58.200 -0.235 0.000 0.905 335 S CB 1.774 64.893 63.200 -0.135 0.000 1.081 335 S HN 1.862 nan 8.310 nan 0.000 0.477 336 S N 1.955 117.871 115.700 0.360 0.000 2.588 336 S HA 0.751 5.230 4.470 0.016 0.000 0.275 336 S C -1.563 173.175 174.600 0.230 0.000 1.130 336 S CA -0.839 57.602 58.200 0.401 0.000 0.855 336 S CB 1.905 65.514 63.200 0.682 0.000 1.116 336 S HN 0.573 nan 8.310 nan 0.000 0.472 337 N N 0.745 119.530 118.700 0.142 0.000 2.572 337 N HA 0.465 5.214 4.740 0.016 0.000 0.287 337 N C -2.029 173.429 175.510 -0.086 0.000 1.136 337 N CA -0.162 52.879 53.050 -0.014 0.000 0.900 337 N CB 1.978 40.489 38.487 0.040 0.000 1.484 337 N HN 0.610 nan 8.380 nan 0.000 0.526 338 V N 1.826 121.519 119.914 -0.369 0.000 2.789 338 V HA 0.618 4.747 4.120 0.016 0.000 0.311 338 V C -0.236 175.648 176.094 -0.350 0.000 1.073 338 V CA -0.515 61.590 62.300 -0.326 0.000 0.921 338 V CB 2.153 33.707 31.823 -0.447 0.000 1.009 338 V HN 0.606 nan 8.190 nan 0.000 0.426 339 T N 2.866 117.279 114.554 -0.234 0.000 2.841 339 T HA 0.550 4.909 4.350 0.016 0.000 0.285 339 T C -0.528 173.845 174.700 -0.544 0.000 0.991 339 T CA -0.408 61.409 62.100 -0.471 0.000 0.966 339 T CB 1.709 70.088 68.868 -0.814 0.000 0.962 339 T HN 0.354 nan 8.240 nan 0.000 0.438 340 V N 3.663 123.335 119.914 -0.403 0.000 2.465 340 V HA 0.466 4.595 4.120 0.016 0.000 0.279 340 V C -0.635 175.229 176.094 -0.383 0.000 1.045 340 V CA -0.678 61.481 62.300 -0.235 0.000 0.938 340 V CB 0.806 32.577 31.823 -0.086 0.000 0.986 340 V HN 0.831 nan 8.190 nan 0.000 0.467 341 W N 2.167 123.562 121.300 0.158 0.000 2.578 341 W HA 0.723 5.393 4.660 0.017 0.000 0.364 341 W C 0.842 177.446 176.519 0.141 0.000 1.144 341 W CA -0.444 56.965 57.345 0.107 0.000 1.242 341 W CB 1.074 30.567 29.460 0.054 0.000 1.382 341 W HN 0.749 nan 8.180 nan 0.000 0.625 342 G N -0.071 108.966 108.800 0.396 0.000 2.630 342 G HA2 0.345 4.315 3.960 0.016 0.000 0.223 342 G HA3 0.345 4.315 3.960 0.016 0.000 0.223 342 G C -0.537 174.484 174.900 0.202 0.000 1.434 342 G CA -0.615 44.645 45.100 0.267 0.000 1.057 342 G HN 0.361 nan 8.290 nan 0.000 0.570 343 S N -1.357 114.427 115.700 0.140 0.000 2.576 343 S HA 0.398 4.878 4.470 0.016 0.000 0.276 343 S C -0.054 174.587 174.600 0.070 0.000 1.339 343 S CA -0.345 57.925 58.200 0.116 0.000 1.039 343 S CB 1.289 64.567 63.200 0.129 0.000 0.902 343 S HN 0.375 nan 8.310 nan 0.000 0.516 344 V N 3.934 123.901 119.914 0.088 0.000 2.513 344 V HA 0.424 4.553 4.120 0.016 0.000 0.299 344 V C -0.653 175.605 176.094 0.274 0.000 1.035 344 V CA -0.748 61.603 62.300 0.085 0.000 0.889 344 V CB 1.347 33.165 31.823 -0.008 0.000 0.988 344 V HN 0.775 nan 8.190 nan 0.000 0.440 345 F N 5.702 125.763 119.950 0.184 0.000 2.361 345 F HA 0.453 4.988 4.527 0.013 0.000 0.364 345 F C -0.538 175.443 175.800 0.302 0.000 1.120 345 F CA -1.411 56.746 58.000 0.263 0.000 1.102 345 F CB 0.575 39.759 39.000 0.307 0.000 1.183 345 F HN 0.647 nan 8.300 nan 0.000 0.476 346 W N 8.468 129.666 121.300 -0.171 0.000 2.417 346 W HA 0.461 5.132 4.660 0.018 0.000 0.315 346 W C -1.442 174.895 176.519 -0.303 0.000 1.045 346 W CA -0.894 56.306 57.345 -0.241 0.000 1.221 346 W CB 1.564 30.944 29.460 -0.134 0.000 1.309 346 W HN 0.594 nan 8.180 nan 0.000 0.453 347 E N 8.693 128.304 120.200 -0.981 0.000 2.325 347 E HA 0.300 4.660 4.350 0.016 0.000 0.248 347 E C -2.101 173.903 176.600 -0.994 0.000 0.912 347 E CA -2.394 53.524 56.400 -0.804 0.000 0.782 347 E CB 1.833 31.333 29.700 -0.333 0.000 1.264 347 E HN 0.157 nan 8.360 nan 0.000 0.417 348 P HA 0.018 nan 4.420 nan 0.000 0.241 348 P C -0.480 176.650 177.300 -0.283 0.000 1.191 348 P CA 0.035 62.725 63.100 -0.684 0.000 0.771 348 P CB 0.187 31.657 31.700 -0.383 0.000 0.929 349 K N 0.001 120.227 120.400 -0.290 0.000 3.257 349 K HA -0.108 4.222 4.320 0.016 0.000 0.270 349 K C 0.816 177.422 176.600 0.010 0.000 0.984 349 K CA 0.561 56.789 56.287 -0.097 0.000 0.739 349 K CB -2.454 30.026 32.500 -0.034 0.000 1.351 349 K HN 0.076 nan 8.250 nan 0.000 0.463 350 S N -0.904 114.681 115.700 -0.192 0.000 2.470 350 S HA 0.108 4.587 4.470 0.016 0.000 0.225 350 S C 0.197 174.760 174.600 -0.062 0.000 1.006 350 S CA 0.984 59.169 58.200 -0.025 0.000 0.934 350 S CB -0.236 63.024 63.200 0.100 0.000 0.778 350 S HN 0.576 nan 8.310 nan 0.000 0.517 351 Y N -2.523 117.485 120.300 -0.487 0.000 2.779 351 Y HA 0.577 5.137 4.550 0.017 0.000 0.340 351 Y C -1.150 173.974 175.900 -1.292 0.000 1.252 351 Y CA -2.246 55.270 58.100 -0.973 0.000 1.072 351 Y CB 0.042 38.281 38.460 -0.369 0.000 1.343 351 Y HN -0.111 nan 8.280 nan 0.000 0.450 352 F N 3.715 123.001 119.950 -1.106 0.000 2.541 352 F HA 0.327 4.862 4.527 0.013 0.000 0.378 352 F C -0.202 175.631 175.800 0.056 0.000 1.068 352 F CA -0.506 57.264 58.000 -0.385 0.000 1.199 352 F CB 0.201 39.204 39.000 0.005 0.000 1.091 352 F HN 0.625 nan 8.300 nan 0.000 0.555 353 N N 8.799 127.510 118.700 0.018 0.000 2.706 353 N HA 0.350 5.099 4.740 0.016 0.000 0.240 353 N C -2.141 173.266 175.510 -0.172 0.000 1.039 353 N CA -2.529 50.496 53.050 -0.041 0.000 0.888 353 N CB 1.202 39.774 38.487 0.142 0.000 1.128 353 N HN 0.254 nan 8.380 nan 0.000 0.512 354 P HA -0.041 nan 4.420 nan 0.000 0.228 354 P C 0.581 177.837 177.300 -0.075 0.000 1.151 354 P CA 0.764 63.615 63.100 -0.414 0.000 0.770 354 P CB 0.452 31.868 31.700 -0.473 0.000 0.786 355 S N -0.537 115.138 115.700 -0.043 0.000 2.414 355 S HA -0.035 4.444 4.470 0.016 0.000 0.227 355 S C 1.679 176.270 174.600 -0.016 0.000 1.022 355 S CA 1.725 59.918 58.200 -0.012 0.000 0.958 355 S CB -0.638 62.566 63.200 0.006 0.000 0.797 355 S HN 0.405 nan 8.310 nan 0.000 0.493 356 T N -2.801 111.770 114.554 0.028 0.000 3.003 356 T HA 0.334 4.693 4.350 0.016 0.000 0.261 356 T C -0.219 174.216 174.700 -0.443 0.000 1.003 356 T CA -0.412 61.598 62.100 -0.151 0.000 0.917 356 T CB 0.049 68.916 68.868 -0.002 0.000 1.084 356 T HN 0.319 nan 8.240 nan 0.000 0.522 357 W N 1.708 123.026 121.300 0.031 0.000 3.083 357 W HA 0.622 5.288 4.660 0.011 0.000 0.333 357 W C -0.907 175.649 176.519 0.061 0.000 1.217 357 W CA -0.876 56.408 57.345 -0.103 0.000 1.170 357 W CB 1.408 30.617 29.460 -0.418 0.000 1.437 357 W HN 0.179 nan 8.180 nan 0.000 0.557 358 E N 0.292 120.597 120.200 0.175 0.000 2.393 358 E HA 0.635 4.995 4.350 0.016 0.000 0.273 358 E C -1.431 175.253 176.600 0.141 0.000 0.918 358 E CA -1.325 55.225 56.400 0.249 0.000 0.773 358 E CB 2.222 32.022 29.700 0.167 0.000 1.275 358 E HN 0.305 nan 8.360 nan 0.000 0.451 359 K N 1.005 121.488 120.400 0.137 0.000 2.183 359 K HA 0.539 4.868 4.320 0.016 0.000 0.274 359 K C -0.425 176.211 176.600 0.061 0.000 1.009 359 K CA -0.706 55.641 56.287 0.099 0.000 0.888 359 K CB 1.753 34.247 32.500 -0.012 0.000 1.078 359 K HN 0.597 nan 8.250 nan 0.000 0.459 360 A N 2.556 125.364 122.820 -0.019 0.000 2.462 360 A HA 0.175 4.504 4.320 0.016 0.000 0.243 360 A C -0.444 177.175 177.584 0.059 0.000 1.076 360 A CA 0.254 52.260 52.037 -0.051 0.000 0.773 360 A CB 0.181 18.891 19.000 -0.483 0.000 1.010 360 A HN 0.802 nan 8.150 nan 0.000 0.493 361 D N -0.454 120.044 120.400 0.164 0.000 2.803 361 D HA 0.472 5.121 4.640 0.016 0.000 0.218 361 D C 0.357 176.798 176.300 0.236 0.000 1.245 361 D CA 0.870 54.968 54.000 0.165 0.000 0.821 361 D CB 1.102 41.984 40.800 0.138 0.000 1.626 361 D HN 1.399 nan 8.370 nan 0.000 0.487 362 G N 1.659 110.556 108.800 0.161 0.000 2.160 362 G HA2 -0.179 3.791 3.960 0.016 0.000 0.251 362 G HA3 -0.179 3.791 3.960 0.016 0.000 0.251 362 G C -0.279 174.769 174.900 0.245 0.000 1.008 362 G CA 1.149 46.351 45.100 0.171 0.000 0.724 362 G HN 0.998 nan 8.290 nan 0.000 0.514 363 Y N -2.169 118.199 120.300 0.113 0.000 2.638 363 Y HA 0.804 5.362 4.550 0.014 0.000 0.335 363 Y C -0.427 175.488 175.900 0.025 0.000 1.155 363 Y CA -1.153 56.986 58.100 0.066 0.000 1.046 363 Y CB 0.785 39.285 38.460 0.068 0.000 1.303 363 Y HN 0.608 nan 8.280 nan 0.000 0.460 364 S N 0.862 116.544 115.700 -0.029 0.000 2.537 364 S HA 0.382 4.861 4.470 0.016 0.000 0.301 364 S C -0.074 174.460 174.600 -0.109 0.000 1.092 364 S CA -0.658 57.380 58.200 -0.271 0.000 1.048 364 S CB 0.939 64.023 63.200 -0.194 0.000 1.053 364 S HN 0.772 nan 8.310 nan 0.000 0.501 365 N N 2.290 120.791 118.700 -0.331 0.000 2.396 365 N HA 0.184 4.934 4.740 0.016 0.000 0.180 365 N C 1.142 176.545 175.510 -0.178 0.000 1.028 365 N CA 1.125 54.004 53.050 -0.285 0.000 0.893 365 N CB -0.723 37.196 38.487 -0.946 0.000 0.967 365 N HN 0.986 nan 8.380 nan 0.000 0.440 366 G N -1.057 107.672 108.800 -0.119 0.000 2.645 366 G HA2 0.082 4.051 3.960 0.016 0.000 0.239 366 G HA3 0.082 4.051 3.960 0.016 0.000 0.239 366 G C 0.601 175.527 174.900 0.043 0.000 1.331 366 G CA -0.112 44.971 45.100 -0.028 0.000 0.890 366 G HN 0.862 nan 8.290 nan 0.000 0.572 367 G N -2.149 106.675 108.800 0.040 0.000 2.596 367 G HA2 -0.034 3.935 3.960 0.016 0.000 0.304 367 G HA3 -0.034 3.935 3.960 0.016 0.000 0.304 367 G C 1.878 176.821 174.900 0.070 0.000 1.189 367 G CA 2.758 47.897 45.100 0.064 0.000 0.986 367 G HN 2.503 nan 8.290 nan 0.000 0.548 368 V N -2.343 117.612 119.914 0.068 0.000 2.809 368 V HA 0.336 4.465 4.120 0.016 0.000 0.256 368 V C 1.702 177.732 176.094 -0.106 0.000 1.080 368 V CA 1.909 64.211 62.300 0.005 0.000 1.102 368 V CB -0.753 31.050 31.823 -0.032 0.000 0.705 368 V HN 0.576 nan 8.190 nan 0.000 0.475 369 F N 2.800 122.587 119.950 -0.272 0.000 2.600 369 F HA 0.349 4.885 4.527 0.016 0.000 0.345 369 F C 1.112 176.790 175.800 -0.204 0.000 1.271 369 F CA -0.419 57.357 58.000 -0.373 0.000 1.138 369 F CB -0.813 37.815 39.000 -0.620 0.000 1.449 369 F HN 0.065 nan 8.300 nan 0.000 0.645 370 N N 3.053 121.772 118.700 0.032 0.000 2.906 370 N HA 0.104 4.854 4.740 0.016 0.000 0.282 370 N C -0.984 174.551 175.510 0.042 0.000 1.293 370 N CA -0.044 53.033 53.050 0.045 0.000 1.059 370 N CB -0.256 38.279 38.487 0.080 0.000 1.388 370 N HN 0.524 nan 8.380 nan 0.000 0.533 371 c N -2.919 115.643 118.600 -0.062 0.000 3.312 371 c HA 0.626 5.206 4.570 0.016 0.000 0.332 371 c C -0.373 173.548 174.090 -0.281 0.000 1.340 371 c CA -1.056 55.218 56.329 -0.092 0.000 1.265 371 c CB 1.094 43.547 42.510 -0.096 0.000 1.563 371 c HN 0.199 nan 8.230 nan 0.000 0.471 372 T N 1.348 115.766 114.554 -0.227 0.000 2.794 372 T HA 0.489 4.848 4.350 0.016 0.000 0.280 372 T C -0.561 173.998 174.700 -0.236 0.000 0.987 372 T CA 0.142 62.079 62.100 -0.273 0.000 0.993 372 T CB 0.487 69.297 68.868 -0.098 0.000 0.939 372 T HN 0.684 nan 8.240 nan 0.000 0.449 373 W N 2.918 124.095 121.300 -0.204 0.000 2.210 373 W HA 0.406 5.075 4.660 0.015 0.000 0.330 373 W C 0.870 177.327 176.519 -0.105 0.000 1.334 373 W CA -0.838 56.395 57.345 -0.188 0.000 1.227 373 W CB 0.514 29.748 29.460 -0.376 0.000 1.178 373 W HN 0.099 nan 8.180 nan 0.000 0.560 374 R N 2.178 122.800 120.500 0.204 0.000 2.502 374 R HA 0.325 4.675 4.340 0.016 0.000 0.300 374 R C 0.620 176.982 176.300 0.103 0.000 0.984 374 R CA -0.547 55.627 56.100 0.123 0.000 0.882 374 R CB 1.538 31.893 30.300 0.091 0.000 1.180 374 R HN 0.681 nan 8.270 nan 0.000 0.444 375 A N 2.550 125.417 122.820 0.078 0.000 2.024 375 A HA -0.230 4.099 4.320 0.016 0.000 0.220 375 A C 1.665 179.259 177.584 0.017 0.000 1.164 375 A CA 1.927 53.985 52.037 0.035 0.000 0.643 375 A CB -0.309 18.712 19.000 0.035 0.000 0.806 375 A HN 0.731 nan 8.150 nan 0.000 0.451 376 N N 0.141 118.866 118.700 0.040 0.000 2.519 376 N HA -0.105 4.644 4.740 0.016 0.000 0.186 376 N C 0.648 176.175 175.510 0.029 0.000 1.062 376 N CA 1.177 54.248 53.050 0.035 0.000 0.910 376 N CB -0.247 38.267 38.487 0.045 0.000 0.958 376 N HN 0.441 nan 8.380 nan 0.000 0.445 377 N N -0.969 117.755 118.700 0.040 0.000 2.280 377 N HA 0.100 4.850 4.740 0.016 0.000 0.192 377 N C -1.073 174.432 175.510 -0.008 0.000 1.109 377 N CA 0.099 53.174 53.050 0.043 0.000 0.855 377 N CB 0.790 39.335 38.487 0.096 0.000 0.974 377 N HN -0.046 nan 8.380 nan 0.000 0.482 378 V N 1.774 121.650 119.914 -0.063 0.000 2.294 378 V HA 0.366 4.496 4.120 0.016 0.000 0.272 378 V C -0.284 175.664 176.094 -0.243 0.000 1.027 378 V CA -0.731 61.449 62.300 -0.200 0.000 0.823 378 V CB 0.585 32.282 31.823 -0.210 0.000 1.030 378 V HN 0.152 nan 8.190 nan 0.000 0.457 379 N N 3.144 121.649 118.700 -0.326 0.000 2.405 379 N HA 0.624 5.374 4.740 0.016 0.000 0.285 379 N C -1.409 173.798 175.510 -0.504 0.000 1.262 379 N CA -0.477 52.441 53.050 -0.220 0.000 0.773 379 N CB 2.673 41.100 38.487 -0.100 0.000 1.490 379 N HN 0.335 nan 8.380 nan 0.000 0.486 380 F N 0.453 120.346 119.950 -0.094 0.000 2.482 380 F HA 0.297 4.835 4.527 0.018 0.000 0.331 380 F C 1.234 177.005 175.800 -0.049 0.000 1.115 380 F CA -0.575 57.378 58.000 -0.078 0.000 0.955 380 F CB 1.551 40.536 39.000 -0.026 0.000 1.136 380 F HN 0.332 nan 8.300 nan 0.000 0.452 381 T N -1.339 113.245 114.554 0.050 0.000 2.788 381 T HA 0.163 4.523 4.350 0.016 0.000 0.280 381 T C 1.032 175.775 174.700 0.072 0.000 0.984 381 T CA -0.669 61.446 62.100 0.025 0.000 0.972 381 T CB 0.715 69.572 68.868 -0.019 0.000 1.039 381 T HN 0.443 nan 8.240 nan 0.000 0.530 382 N N 1.304 120.032 118.700 0.045 0.000 2.223 382 N HA -0.091 4.659 4.740 0.016 0.000 0.185 382 N C 1.126 176.666 175.510 0.050 0.000 1.016 382 N CA 1.211 54.291 53.050 0.049 0.000 0.863 382 N CB -0.335 38.170 38.487 0.030 0.000 0.983 382 N HN 0.839 nan 8.380 nan 0.000 0.429 383 D N -1.273 119.150 120.400 0.037 0.000 2.395 383 D HA 0.155 4.805 4.640 0.016 0.000 0.226 383 D C 0.572 176.888 176.300 0.027 0.000 1.146 383 D CA -0.079 53.937 54.000 0.027 0.000 0.830 383 D CB -0.582 40.225 40.800 0.012 0.000 0.958 383 D HN 0.119 nan 8.370 nan 0.000 0.501 384 G N 0.775 109.612 108.800 0.062 0.000 2.256 384 G HA2 -0.283 3.687 3.960 0.016 0.000 0.272 384 G HA3 -0.283 3.687 3.960 0.016 0.000 0.272 384 G C -0.296 174.626 174.900 0.036 0.000 1.076 384 G CA 0.002 45.146 45.100 0.073 0.000 0.882 384 G HN 0.457 nan 8.290 nan 0.000 0.497 385 K N -0.891 119.524 120.400 0.025 0.000 2.316 385 K HA 0.675 5.004 4.320 0.016 0.000 0.251 385 K C -0.151 176.367 176.600 -0.137 0.000 0.934 385 K CA -1.159 55.106 56.287 -0.037 0.000 0.802 385 K CB 2.305 34.785 32.500 -0.033 0.000 1.171 385 K HN 0.190 nan 8.250 nan 0.000 0.426 386 L N 2.393 123.471 121.223 -0.243 0.000 2.319 386 L HA 0.293 4.643 4.340 0.016 0.000 0.280 386 L C -0.757 175.926 176.870 -0.312 0.000 1.099 386 L CA 0.485 54.945 54.840 -0.633 0.000 0.828 386 L CB 0.397 42.078 42.059 -0.630 0.000 1.150 386 L HN 0.502 nan 8.230 nan 0.000 0.442 387 K N 5.765 125.925 120.400 -0.400 0.000 2.450 387 K HA 0.502 4.832 4.320 0.016 0.000 0.257 387 K C -1.596 174.922 176.600 -0.136 0.000 0.953 387 K CA -0.497 55.675 56.287 -0.191 0.000 0.844 387 K CB 0.851 33.183 32.500 -0.280 0.000 1.103 387 K HN 0.699 nan 8.250 nan 0.000 0.429 388 L N 3.840 125.089 121.223 0.044 0.000 2.276 388 L HA 0.470 4.820 4.340 0.016 0.000 0.286 388 L C 0.493 177.453 176.870 0.150 0.000 1.024 388 L CA -0.834 54.053 54.840 0.079 0.000 0.826 388 L CB 1.609 43.777 42.059 0.181 0.000 1.211 388 L HN 0.737 nan 8.230 nan 0.000 0.422 389 G N 3.743 112.617 108.800 0.124 0.000 2.410 389 G HA2 0.589 4.558 3.960 0.016 0.000 0.330 389 G HA3 0.589 4.558 3.960 0.016 0.000 0.330 389 G C -1.192 173.798 174.900 0.149 0.000 1.142 389 G CA -0.508 44.692 45.100 0.167 0.000 0.902 389 G HN 0.444 nan 8.290 nan 0.000 0.491 390 L N 2.076 123.374 121.223 0.127 0.000 2.319 390 L HA 0.659 5.008 4.340 0.016 0.000 0.281 390 L C -0.021 176.931 176.870 0.137 0.000 1.005 390 L CA -0.549 54.348 54.840 0.095 0.000 0.828 390 L CB 1.628 43.684 42.059 -0.006 0.000 1.227 390 L HN 0.765 nan 8.230 nan 0.000 0.415 391 T N 0.072 114.736 114.554 0.183 0.000 2.906 391 T HA 0.513 4.873 4.350 0.016 0.000 0.295 391 T C 0.047 174.929 174.700 0.304 0.000 1.075 391 T CA -0.586 61.638 62.100 0.208 0.000 1.005 391 T CB 1.779 70.731 68.868 0.140 0.000 1.136 391 T HN 0.581 nan 8.240 nan 0.000 0.498 392 S N 1.614 117.468 115.700 0.256 0.000 2.641 392 S HA 0.601 5.080 4.470 0.016 0.000 0.261 392 S C 0.651 175.242 174.600 -0.014 0.000 1.257 392 S CA 0.116 58.390 58.200 0.124 0.000 0.983 392 S CB -0.144 63.097 63.200 0.067 0.000 0.990 392 S HN 1.370 nan 8.310 nan 0.000 0.572 393 S N -0.286 115.314 115.700 -0.166 0.000 2.520 393 S HA -0.028 4.452 4.470 0.016 0.000 0.629 393 S C 0.431 174.993 174.600 -0.063 0.000 3.381 393 S CA 0.725 58.842 58.200 -0.139 0.000 3.712 393 S CB -1.700 61.441 63.200 -0.100 0.000 0.360 393 S HN 1.749 nan 8.310 nan 0.000 1.727 394 A N 0.000 122.792 122.820 -0.046 0.000 2.254 394 A HA 0.000 4.329 4.320 0.016 0.000 0.244 394 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 394 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 394 A HN 0.000 nan 8.150 nan 0.000 0.486