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 2vhe_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTEKIYIYG ASGHGLVCED VAKNMGYKEC IFLDDFKGMK FESTLPKYDF DATA SEQUENCE FIAIGNNEIR KKIYQKISEN GFKIVNLIHK SALISPSAIV EENAGILIMP DATA SEQUENCE YVVINAKAKI EKGVILNTSS VIEHECVIGE FSHVSVGAKC AGNVKIGKNC DATA SEQUENCE FLGINSCVLP NLSLADDSIL GGGATLVKNQ DEKGVFVGVP AKRM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 R N 0.765 121.253 120.500 -0.019 0.000 2.698 3 R HA 0.370 4.707 4.340 -0.004 0.000 0.266 3 R C 0.737 177.051 176.300 0.024 0.000 1.026 3 R CA 0.702 56.795 56.100 -0.011 0.000 1.102 3 R CB 0.125 30.273 30.300 -0.254 0.000 0.978 3 R HN 0.885 nan 8.270 nan 0.000 0.436 4 T N -1.453 113.208 114.554 0.178 0.000 2.754 4 T HA 0.025 4.373 4.350 -0.004 0.000 0.286 4 T C 1.110 175.909 174.700 0.165 0.000 0.997 4 T CA -0.733 61.497 62.100 0.217 0.000 0.982 4 T CB 0.918 70.001 68.868 0.358 0.000 1.027 4 T HN 0.607 nan 8.240 nan 0.000 0.529 5 E N 0.387 120.679 120.200 0.153 0.000 2.072 5 E HA 0.029 4.377 4.350 -0.004 0.000 0.190 5 E C 0.394 176.993 176.600 -0.001 0.000 0.982 5 E CA 1.093 57.525 56.400 0.053 0.000 0.803 5 E CB 0.162 29.895 29.700 0.055 0.000 0.755 5 E HN 0.576 nan 8.360 nan 0.000 0.453 6 K N -0.256 120.014 120.400 -0.216 0.000 2.258 6 K HA 0.539 4.857 4.320 -0.004 0.000 0.236 6 K C -0.813 175.484 176.600 -0.506 0.000 1.008 6 K CA -0.810 55.154 56.287 -0.538 0.000 0.869 6 K CB 2.288 34.086 32.500 -1.171 0.000 1.171 6 K HN -0.016 nan 8.250 nan 0.000 0.447 7 I N 1.307 121.470 120.570 -0.679 0.000 2.619 7 I HA 0.277 4.445 4.170 -0.004 0.000 0.292 7 I C -1.457 174.212 176.117 -0.746 0.000 1.100 7 I CA -0.979 59.894 61.300 -0.712 0.000 1.043 7 I CB 1.222 38.606 38.000 -1.026 0.000 1.239 7 I HN 0.502 nan 8.210 nan 0.000 0.420 8 Y N 7.209 127.156 120.300 -0.588 0.000 2.393 8 Y HA 0.334 4.882 4.550 -0.004 0.000 0.338 8 Y C 0.162 175.771 175.900 -0.484 0.000 1.029 8 Y CA -0.511 57.170 58.100 -0.699 0.000 1.239 8 Y CB 0.520 38.138 38.460 -1.403 0.000 1.170 8 Y HN 0.194 nan 8.280 nan 0.000 0.515 9 I N 4.941 125.367 120.570 -0.240 0.000 2.328 9 I HA 0.074 4.242 4.170 -0.004 0.000 0.287 9 I C -0.728 175.453 176.117 0.107 0.000 1.012 9 I CA -1.218 60.021 61.300 -0.102 0.000 1.195 9 I CB 0.416 38.166 38.000 -0.415 0.000 1.350 9 I HN 0.533 nan 8.210 nan 0.000 0.464 10 Y N 5.445 125.831 120.300 0.143 0.000 2.367 10 Y HA 0.614 5.161 4.550 -0.005 0.000 0.342 10 Y C 0.590 176.616 175.900 0.211 0.000 0.979 10 Y CA -0.087 58.124 58.100 0.184 0.000 1.161 10 Y CB 0.968 39.535 38.460 0.179 0.000 1.155 10 Y HN 0.807 nan 8.280 nan 0.000 0.503 11 G N 3.893 112.681 108.800 -0.020 0.000 3.444 11 G HA2 0.265 4.223 3.960 -0.004 0.000 0.685 11 G HA3 0.265 4.223 3.960 -0.004 0.000 0.685 11 G C -0.329 174.732 174.900 0.268 0.000 1.145 11 G CA -0.282 44.910 45.100 0.153 0.000 0.973 11 G HN 1.326 nan 8.290 nan 0.000 0.525 12 A N 1.791 124.694 122.820 0.138 0.000 2.585 12 A HA 0.748 5.065 4.320 -0.004 0.000 0.266 12 A C 1.546 179.041 177.584 -0.148 0.000 1.178 12 A CA 1.355 53.357 52.037 -0.059 0.000 0.966 12 A CB -0.127 18.758 19.000 -0.191 0.000 1.170 12 A HN 2.429 nan 8.150 nan 0.000 0.558 13 S N -0.815 114.888 115.700 0.006 0.000 2.634 13 S HA 0.389 4.857 4.470 -0.004 0.000 0.254 13 S C 1.631 176.255 174.600 0.041 0.000 1.299 13 S CA 0.371 58.581 58.200 0.016 0.000 0.974 13 S CB 0.123 63.360 63.200 0.061 0.000 1.001 13 S HN 0.916 nan 8.310 nan 0.000 0.584 14 G N 0.515 109.347 108.800 0.052 0.000 2.624 14 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.221 14 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.221 14 G C 1.393 176.384 174.900 0.152 0.000 1.169 14 G CA 1.793 46.942 45.100 0.082 0.000 0.771 14 G HN 0.995 nan 8.290 nan 0.000 0.598 15 H N 0.994 120.119 119.070 0.093 0.000 2.387 15 H HA 0.002 4.554 4.556 -0.007 0.000 0.299 15 H C 2.691 178.119 175.328 0.167 0.000 1.099 15 H CA 1.804 57.927 56.048 0.125 0.000 1.315 15 H CB -0.669 29.171 29.762 0.131 0.000 1.380 15 H HN 0.261 nan 8.280 nan 0.000 0.513 16 G N 0.260 109.167 108.800 0.179 0.000 2.442 16 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.219 16 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.219 16 G C 1.745 176.814 174.900 0.282 0.000 1.141 16 G CA 0.898 46.159 45.100 0.268 0.000 0.763 16 G HN 0.429 nan 8.290 nan 0.000 0.554 17 L N 0.748 122.066 121.223 0.159 0.000 2.083 17 L HA -0.082 4.256 4.340 -0.004 0.000 0.209 17 L C 3.109 180.029 176.870 0.083 0.000 1.083 17 L CA 1.232 56.152 54.840 0.134 0.000 0.752 17 L CB -0.591 41.493 42.059 0.042 0.000 0.899 17 L HN 0.294 nan 8.230 nan 0.000 0.433 18 V N -4.135 115.794 119.914 0.026 0.000 2.453 18 V HA -0.194 3.924 4.120 -0.004 0.000 0.247 18 V C 2.380 178.432 176.094 -0.071 0.000 1.048 18 V CA 1.280 63.572 62.300 -0.013 0.000 1.049 18 V CB -0.796 31.029 31.823 0.004 0.000 0.672 18 V HN 0.432 nan 8.190 nan 0.000 0.457 19 C N 0.733 119.950 119.300 -0.139 0.000 2.413 19 C HA -0.138 4.320 4.460 -0.004 0.000 0.276 19 C C 2.751 177.637 174.990 -0.174 0.000 1.248 19 C CA 1.821 60.712 59.018 -0.211 0.000 1.742 19 C CB -1.090 26.540 27.740 -0.184 0.000 2.017 19 C HN 0.822 nan 8.230 nan 0.000 0.481 20 E N 0.978 121.135 120.200 -0.072 0.000 2.038 20 E HA -0.267 4.081 4.350 -0.004 0.000 0.195 20 E C 1.507 178.075 176.600 -0.053 0.000 1.000 20 E CA 1.841 58.195 56.400 -0.077 0.000 0.803 20 E CB -0.193 29.571 29.700 0.108 0.000 0.750 20 E HN 0.506 nan 8.360 nan 0.000 0.448 21 D N -0.146 120.248 120.400 -0.010 0.000 2.123 21 D HA -0.148 4.490 4.640 -0.004 0.000 0.196 21 D C 2.048 178.353 176.300 0.008 0.000 0.992 21 D CA 1.238 55.242 54.000 0.007 0.000 0.833 21 D CB -0.146 40.667 40.800 0.023 0.000 0.954 21 D HN 0.129 nan 8.370 nan 0.000 0.455 22 V N 1.183 121.087 119.914 -0.018 0.000 2.358 22 V HA -0.207 3.911 4.120 -0.004 0.000 0.246 22 V C 2.522 178.579 176.094 -0.062 0.000 1.047 22 V CA 1.665 63.958 62.300 -0.012 0.000 1.035 22 V CB -0.810 30.974 31.823 -0.064 0.000 0.658 22 V HN 0.175 nan 8.190 nan 0.000 0.452 23 A N -0.169 122.590 122.820 -0.103 0.000 1.908 23 A HA -0.214 4.104 4.320 -0.004 0.000 0.218 23 A C 2.285 179.921 177.584 0.085 0.000 1.181 23 A CA 1.715 53.742 52.037 -0.018 0.000 0.627 23 A CB -0.413 18.441 19.000 -0.244 0.000 0.818 23 A HN 0.407 nan 8.150 nan 0.000 0.445 24 K N 0.124 120.522 120.400 -0.003 0.000 2.097 24 K HA -0.132 4.185 4.320 -0.004 0.000 0.205 24 K C 1.833 178.413 176.600 -0.033 0.000 1.050 24 K CA 1.200 57.485 56.287 -0.004 0.000 0.938 24 K CB -0.722 31.768 32.500 -0.016 0.000 0.718 24 K HN 0.695 nan 8.250 nan 0.000 0.442 25 N N 0.874 119.536 118.700 -0.064 0.000 2.166 25 N HA -0.115 4.623 4.740 -0.004 0.000 0.186 25 N C 1.562 176.974 175.510 -0.163 0.000 1.019 25 N CA 0.895 53.852 53.050 -0.155 0.000 0.856 25 N CB 0.050 38.345 38.487 -0.320 0.000 0.993 25 N HN 0.194 nan 8.380 nan 0.000 0.426 26 M N -0.585 118.950 119.600 -0.108 0.000 2.557 26 M HA 0.035 4.513 4.480 -0.004 0.000 0.259 26 M C 1.162 177.367 176.300 -0.159 0.000 1.086 26 M CA 1.014 56.246 55.300 -0.113 0.000 1.096 26 M CB 0.263 32.838 32.600 -0.042 0.000 1.424 26 M HN 0.392 nan 8.290 nan 0.000 0.488 27 G N -0.541 108.187 108.800 -0.121 0.000 2.163 27 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.213 27 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.213 27 G C -0.268 174.532 174.900 -0.167 0.000 0.991 27 G CA -0.667 44.345 45.100 -0.147 0.000 0.653 27 G HN 0.391 nan 8.290 nan 0.000 0.518 28 Y N 1.073 121.310 120.300 -0.105 0.000 2.610 28 Y HA 0.338 4.885 4.550 -0.006 0.000 0.332 28 Y C 1.852 177.677 175.900 -0.126 0.000 1.201 28 Y CA 0.440 58.466 58.100 -0.124 0.000 1.465 28 Y CB 0.755 39.122 38.460 -0.155 0.000 1.283 28 Y HN -0.080 nan 8.280 nan 0.000 0.563 29 K N 0.995 121.413 120.400 0.029 0.000 2.243 29 K HA -0.005 4.312 4.320 -0.004 0.000 0.201 29 K C 0.072 176.635 176.600 -0.063 0.000 1.051 29 K CA 0.477 56.745 56.287 -0.031 0.000 0.970 29 K CB 0.384 32.856 32.500 -0.047 0.000 0.755 29 K HN 0.511 nan 8.250 nan 0.000 0.465 30 E N -0.260 119.875 120.200 -0.108 0.000 2.321 30 E HA 0.301 4.649 4.350 -0.004 0.000 0.278 30 E C -1.769 174.663 176.600 -0.280 0.000 0.902 30 E CA -0.896 55.398 56.400 -0.177 0.000 0.758 30 E CB 1.360 30.934 29.700 -0.209 0.000 1.213 30 E HN 0.186 nan 8.360 nan 0.000 0.426 31 C N 4.601 123.729 119.300 -0.287 0.000 2.298 31 C HA 0.618 5.076 4.460 -0.004 0.000 0.323 31 C C 0.213 174.949 174.990 -0.423 0.000 1.284 31 C CA -0.685 58.067 59.018 -0.444 0.000 1.577 31 C CB -0.616 26.823 27.740 -0.502 0.000 2.249 31 C HN 0.742 nan 8.230 nan 0.000 0.497 32 I N 3.782 124.073 120.570 -0.465 0.000 2.307 32 I HA 0.289 4.456 4.170 -0.004 0.000 0.289 32 I C -0.413 175.587 176.117 -0.195 0.000 1.021 32 I CA -0.053 61.093 61.300 -0.256 0.000 1.224 32 I CB 0.368 38.227 38.000 -0.234 0.000 1.376 32 I HN 0.472 nan 8.210 nan 0.000 0.470 33 F N 6.681 126.613 119.950 -0.029 0.000 2.456 33 F HA 0.352 4.876 4.527 -0.006 0.000 0.358 33 F C 0.202 176.000 175.800 -0.004 0.000 1.095 33 F CA -0.108 57.882 58.000 -0.017 0.000 1.216 33 F CB 0.629 39.612 39.000 -0.029 0.000 1.125 33 F HN 0.212 nan 8.300 nan 0.000 0.549 34 L N 3.183 124.500 121.223 0.157 0.000 2.313 34 L HA 0.684 5.022 4.340 -0.004 0.000 0.283 34 L C -0.436 176.330 176.870 -0.173 0.000 1.013 34 L CA -0.553 54.314 54.840 0.046 0.000 0.816 34 L CB 1.434 43.581 42.059 0.147 0.000 1.236 34 L HN 0.715 nan 8.230 nan 0.000 0.419 35 D N 0.793 121.099 120.400 -0.156 0.000 2.736 35 D HA 0.264 4.902 4.640 -0.004 0.000 0.243 35 D C -0.116 176.068 176.300 -0.194 0.000 1.304 35 D CA -0.606 53.243 54.000 -0.252 0.000 0.934 35 D CB 1.710 42.477 40.800 -0.056 0.000 1.382 35 D HN 0.593 nan 8.370 nan 0.000 0.571 36 D N 0.503 120.685 120.400 -0.363 0.000 2.378 36 D HA 0.068 4.706 4.640 -0.004 0.000 0.227 36 D C 0.776 176.893 176.300 -0.305 0.000 1.012 36 D CA 0.481 54.294 54.000 -0.313 0.000 0.905 36 D CB 0.119 40.700 40.800 -0.366 0.000 0.895 36 D HN 0.530 nan 8.370 nan 0.000 0.532 37 F N 0.345 120.284 119.950 -0.019 0.000 2.390 37 F HA 0.225 4.749 4.527 -0.004 0.000 0.281 37 F C 1.459 177.251 175.800 -0.013 0.000 1.016 37 F CA 0.381 58.374 58.000 -0.011 0.000 1.286 37 F CB 0.462 39.450 39.000 -0.020 0.000 1.134 37 F HN -0.323 nan 8.300 nan 0.000 0.597 38 K N 0.142 120.649 120.400 0.179 0.000 3.257 38 K HA 0.422 4.740 4.320 -0.004 0.000 0.196 38 K C -0.088 176.535 176.600 0.039 0.000 1.089 38 K CA 0.176 56.511 56.287 0.081 0.000 0.959 38 K CB 0.907 33.442 32.500 0.059 0.000 0.719 38 K HN 0.306 nan 8.250 nan 0.000 0.446 39 G N -0.348 108.470 108.800 0.031 0.000 3.135 39 G HA2 0.390 4.348 3.960 -0.004 0.000 0.278 39 G HA3 0.390 4.348 3.960 -0.004 0.000 0.278 39 G C -0.837 174.074 174.900 0.018 0.000 1.302 39 G CA -0.765 44.345 45.100 0.017 0.000 0.880 39 G HN 0.128 nan 8.290 nan 0.000 0.574 40 M N 1.414 121.033 119.600 0.032 0.000 2.327 40 M HA 0.124 4.602 4.480 -0.004 0.000 0.353 40 M C 0.130 176.445 176.300 0.025 0.000 1.539 40 M CA 0.423 55.743 55.300 0.033 0.000 1.039 40 M CB 0.113 32.746 32.600 0.055 0.000 1.967 40 M HN 0.283 nan 8.290 nan 0.000 0.459 41 K N 4.420 124.833 120.400 0.021 0.000 2.295 41 K HA 0.092 4.410 4.320 -0.004 0.000 0.270 41 K C -0.347 176.308 176.600 0.091 0.000 1.011 41 K CA -0.313 56.000 56.287 0.045 0.000 0.953 41 K CB 0.586 33.105 32.500 0.032 0.000 0.956 41 K HN 0.518 nan 8.250 nan 0.000 0.477 42 F N 2.315 122.309 119.950 0.072 0.000 2.607 42 F HA -0.053 4.472 4.527 -0.003 0.000 0.374 42 F C -0.051 175.764 175.800 0.026 0.000 1.104 42 F CA 0.612 58.666 58.000 0.089 0.000 1.296 42 F CB 0.478 39.600 39.000 0.204 0.000 1.085 42 F HN 0.467 nan 8.300 nan 0.000 0.584 43 E N 2.686 122.323 120.200 -0.939 0.000 2.272 43 E HA 0.167 4.515 4.350 -0.004 0.000 0.269 43 E C 0.256 176.257 176.600 -0.997 0.000 0.877 43 E CA -0.229 55.722 56.400 -0.749 0.000 0.755 43 E CB 1.870 31.383 29.700 -0.311 0.000 1.192 43 E HN 0.669 nan 8.360 nan 0.000 0.422 44 S N 0.670 116.066 115.700 -0.506 0.000 2.442 44 S HA -0.174 4.293 4.470 -0.004 0.000 0.236 44 S C 1.632 176.240 174.600 0.014 0.000 1.007 44 S CA 1.601 59.749 58.200 -0.087 0.000 0.965 44 S CB -0.482 62.767 63.200 0.082 0.000 0.773 44 S HN 0.626 nan 8.310 nan 0.000 0.504 45 T N -0.036 114.477 114.554 -0.068 0.000 3.148 45 T HA 0.350 4.698 4.350 -0.004 0.000 0.253 45 T C 0.621 175.337 174.700 0.028 0.000 1.134 45 T CA -0.394 61.701 62.100 -0.009 0.000 1.051 45 T CB -0.700 68.151 68.868 -0.029 0.000 0.959 45 T HN 0.340 nan 8.240 nan 0.000 0.525 46 L N 2.559 123.777 121.223 -0.009 0.000 2.543 46 L HA 0.206 4.544 4.340 -0.004 0.000 0.285 46 L C -1.726 175.260 176.870 0.194 0.000 1.236 46 L CA -1.676 53.168 54.840 0.007 0.000 0.871 46 L CB -0.192 41.682 42.059 -0.307 0.000 1.121 46 L HN 0.095 nan 8.230 nan 0.000 0.501 47 P HA -0.009 nan 4.420 nan 0.000 0.265 47 P C -0.702 176.700 177.300 0.170 0.000 1.193 47 P CA -0.078 63.099 63.100 0.128 0.000 0.765 47 P CB 0.419 32.151 31.700 0.054 0.000 0.823 48 K N 2.837 123.289 120.400 0.087 0.000 2.383 48 K HA 0.171 4.488 4.320 -0.004 0.000 0.286 48 K C -0.907 175.615 176.600 -0.130 0.000 1.051 48 K CA 0.242 56.665 56.287 0.227 0.000 0.974 48 K CB -0.001 32.622 32.500 0.205 0.000 0.968 48 K HN 0.381 nan 8.250 nan 0.000 0.475 49 Y N 1.041 121.576 120.300 0.392 0.000 2.588 49 Y HA 0.127 4.675 4.550 -0.003 0.000 0.343 49 Y C -0.242 175.817 175.900 0.264 0.000 1.065 49 Y CA -1.303 56.883 58.100 0.144 0.000 1.038 49 Y CB 1.131 39.415 38.460 -0.294 0.000 1.297 49 Y HN 0.601 nan 8.280 nan 0.000 0.467 50 D N 1.116 121.735 120.400 0.364 0.000 2.548 50 D HA 0.032 4.670 4.640 -0.004 0.000 0.231 50 D C -0.877 175.570 176.300 0.245 0.000 1.142 50 D CA 1.170 55.358 54.000 0.312 0.000 0.866 50 D CB 0.228 41.185 40.800 0.262 0.000 1.190 50 D HN 0.197 nan 8.370 nan 0.000 0.469 51 F N 0.826 120.883 119.950 0.179 0.000 2.538 51 F HA 0.530 5.055 4.527 -0.004 0.000 0.325 51 F C -0.334 175.569 175.800 0.173 0.000 1.066 51 F CA -0.960 57.132 58.000 0.154 0.000 0.946 51 F CB 1.401 40.451 39.000 0.082 0.000 1.199 51 F HN 0.118 nan 8.300 nan 0.000 0.473 52 F N 3.766 123.808 119.950 0.153 0.000 2.569 52 F HA 0.583 5.107 4.527 -0.004 0.000 0.312 52 F C -1.253 174.669 175.800 0.202 0.000 1.109 52 F CA -1.083 56.993 58.000 0.127 0.000 0.919 52 F CB 1.246 40.249 39.000 0.004 0.000 1.211 52 F HN 0.070 nan 8.300 nan 0.000 0.446 53 I N 5.526 125.776 120.570 -0.534 0.000 2.282 53 I HA 0.295 4.462 4.170 -0.004 0.000 0.290 53 I C 0.380 176.491 176.117 -0.011 0.000 1.090 53 I CA -0.433 60.795 61.300 -0.121 0.000 1.231 53 I CB 0.327 38.277 38.000 -0.084 0.000 1.434 53 I HN 0.702 nan 8.210 nan 0.000 0.487 54 A N 8.345 131.354 122.820 0.316 0.000 3.126 54 A HA 0.562 4.880 4.320 -0.004 0.000 0.268 54 A C 0.204 178.090 177.584 0.504 0.000 1.605 54 A CA -0.152 52.162 52.037 0.461 0.000 1.305 54 A CB -0.633 18.578 19.000 0.352 0.000 1.160 54 A HN 0.631 nan 8.150 nan 0.000 0.609 55 I N 0.400 121.210 120.570 0.401 0.000 2.418 55 I HA 0.301 4.468 4.170 -0.004 0.000 0.287 55 I C 1.444 177.609 176.117 0.079 0.000 1.008 55 I CA -0.573 60.881 61.300 0.257 0.000 1.104 55 I CB 2.117 40.250 38.000 0.222 0.000 1.264 55 I HN 0.441 nan 8.210 nan 0.000 0.438 56 G N 5.106 113.869 108.800 -0.063 0.000 2.408 56 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.217 56 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.217 56 G C 0.814 175.666 174.900 -0.080 0.000 1.150 56 G CA 0.054 45.011 45.100 -0.239 0.000 0.776 56 G HN 0.647 nan 8.290 nan 0.000 0.542 57 N N 1.028 119.708 118.700 -0.032 0.000 2.440 57 N HA -0.022 4.716 4.740 -0.004 0.000 0.265 57 N C 0.664 176.177 175.510 0.005 0.000 1.239 57 N CA -0.188 52.843 53.050 -0.032 0.000 0.909 57 N CB 0.462 38.934 38.487 -0.024 0.000 1.066 57 N HN 0.010 nan 8.380 nan 0.000 0.474 58 N N 3.193 121.905 118.700 0.020 0.000 2.142 58 N HA -0.181 4.557 4.740 -0.004 0.000 0.186 58 N C 1.301 176.799 175.510 -0.020 0.000 1.023 58 N CA 0.898 53.989 53.050 0.068 0.000 0.852 58 N CB -0.128 38.430 38.487 0.119 0.000 0.998 58 N HN 0.726 nan 8.380 nan 0.000 0.424 59 E N 0.674 120.846 120.200 -0.047 0.000 2.051 59 E HA -0.092 4.256 4.350 -0.004 0.000 0.192 59 E C 1.903 178.436 176.600 -0.112 0.000 0.991 59 E CA 0.841 57.184 56.400 -0.094 0.000 0.799 59 E CB -0.038 29.624 29.700 -0.063 0.000 0.748 59 E HN 0.275 nan 8.360 nan 0.000 0.449 60 I N 0.386 120.923 120.570 -0.054 0.000 2.252 60 I HA -0.214 3.954 4.170 -0.004 0.000 0.245 60 I C 2.847 178.943 176.117 -0.036 0.000 1.102 60 I CA 0.854 62.138 61.300 -0.028 0.000 1.385 60 I CB -0.284 37.738 38.000 0.037 0.000 1.064 60 I HN 0.088 nan 8.210 nan 0.000 0.414 61 R N 1.565 122.064 120.500 -0.002 0.000 2.091 61 R HA -0.257 4.081 4.340 -0.004 0.000 0.238 61 R C 2.341 178.614 176.300 -0.045 0.000 1.136 61 R CA 1.909 58.038 56.100 0.048 0.000 0.959 61 R CB -0.179 30.207 30.300 0.145 0.000 0.856 61 R HN 0.221 nan 8.270 nan 0.000 0.437 62 K N 0.157 120.323 120.400 -0.390 0.000 2.057 62 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 62 K C 2.085 178.439 176.600 -0.410 0.000 1.049 62 K CA 1.793 57.496 56.287 -0.974 0.000 0.931 62 K CB 0.132 31.875 32.500 -1.263 0.000 0.714 62 K HN -0.040 nan 8.250 nan 0.000 0.440 63 K N 0.417 120.660 120.400 -0.261 0.000 2.057 63 K HA -0.036 4.281 4.320 -0.004 0.000 0.206 63 K C 2.140 178.643 176.600 -0.162 0.000 1.050 63 K CA 1.228 57.410 56.287 -0.174 0.000 0.935 63 K CB -0.466 31.953 32.500 -0.136 0.000 0.715 63 K HN 0.244 nan 8.250 nan 0.000 0.439 64 I N -0.073 120.394 120.570 -0.172 0.000 2.202 64 I HA -0.170 3.998 4.170 -0.004 0.000 0.242 64 I C 2.211 178.176 176.117 -0.254 0.000 1.091 64 I CA 1.404 62.527 61.300 -0.295 0.000 1.368 64 I CB -1.159 36.620 38.000 -0.370 0.000 1.058 64 I HN 0.243 nan 8.210 nan 0.000 0.410 65 Y N 1.920 122.096 120.300 -0.208 0.000 2.102 65 Y HA -0.360 4.188 4.550 -0.004 0.000 0.280 65 Y C 2.863 178.690 175.900 -0.122 0.000 1.178 65 Y CA 2.192 60.229 58.100 -0.104 0.000 1.146 65 Y CB -0.192 38.345 38.460 0.129 0.000 0.968 65 Y HN 0.250 nan 8.280 nan 0.000 0.504 66 Q N -0.536 119.334 119.800 0.116 0.000 2.061 66 Q HA -0.222 4.116 4.340 -0.004 0.000 0.204 66 Q C 2.406 178.342 176.000 -0.107 0.000 0.984 66 Q CA 2.447 58.266 55.803 0.027 0.000 0.846 66 Q CB -0.143 28.585 28.738 -0.018 0.000 0.902 66 Q HN 0.230 nan 8.270 nan 0.000 0.421 67 K N 0.304 120.593 120.400 -0.186 0.000 2.026 67 K HA -0.081 4.237 4.320 -0.004 0.000 0.208 67 K C 2.000 178.403 176.600 -0.328 0.000 1.048 67 K CA 1.216 57.354 56.287 -0.249 0.000 0.929 67 K CB -0.585 31.723 32.500 -0.321 0.000 0.713 67 K HN 0.326 nan 8.250 nan 0.000 0.439 68 I N 0.925 121.222 120.570 -0.455 0.000 2.252 68 I HA -0.219 3.948 4.170 -0.004 0.000 0.245 68 I C 2.423 178.374 176.117 -0.276 0.000 1.102 68 I CA 1.257 62.264 61.300 -0.490 0.000 1.385 68 I CB -0.360 37.183 38.000 -0.762 0.000 1.064 68 I HN 0.185 nan 8.210 nan 0.000 0.414 69 S N 0.412 115.931 115.700 -0.301 0.000 2.370 69 S HA -0.228 4.240 4.470 -0.004 0.000 0.226 69 S C 1.834 176.353 174.600 -0.135 0.000 1.033 69 S CA 1.387 59.461 58.200 -0.211 0.000 1.011 69 S CB -0.358 62.738 63.200 -0.173 0.000 0.852 69 S HN 0.471 nan 8.310 nan 0.000 0.457 70 E N 1.081 121.211 120.200 -0.117 0.000 2.204 70 E HA -0.063 4.284 4.350 -0.004 0.000 0.195 70 E C 1.027 177.564 176.600 -0.105 0.000 0.990 70 E CA 0.583 56.929 56.400 -0.090 0.000 0.821 70 E CB -0.144 29.511 29.700 -0.075 0.000 0.750 70 E HN 0.386 nan 8.360 nan 0.000 0.477 71 N N -0.273 118.358 118.700 -0.116 0.000 2.383 71 N HA -0.007 4.731 4.740 -0.004 0.000 0.192 71 N C 0.822 176.060 175.510 -0.453 0.000 1.141 71 N CA 0.809 53.758 53.050 -0.169 0.000 0.851 71 N CB 1.177 39.705 38.487 0.068 0.000 0.976 71 N HN 0.253 nan 8.380 nan 0.000 0.465 72 G N 0.661 109.258 108.800 -0.338 0.000 2.148 72 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.254 72 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.254 72 G C -0.008 174.663 174.900 -0.382 0.000 0.981 72 G CA -0.240 44.653 45.100 -0.345 0.000 0.670 72 G HN 0.302 nan 8.290 nan 0.000 0.528 73 F N 0.686 120.566 119.950 -0.117 0.000 2.418 73 F HA 0.447 4.972 4.527 -0.003 0.000 0.341 73 F C 1.066 176.832 175.800 -0.057 0.000 1.120 73 F CA -0.176 57.773 58.000 -0.085 0.000 1.232 73 F CB 0.897 39.700 39.000 -0.329 0.000 1.175 73 F HN -0.061 nan 8.300 nan 0.000 0.569 74 K N 4.138 124.708 120.400 0.284 0.000 2.258 74 K HA 0.410 4.728 4.320 -0.004 0.000 0.284 74 K C -0.935 175.797 176.600 0.220 0.000 1.051 74 K CA -0.303 56.099 56.287 0.191 0.000 0.923 74 K CB 0.427 33.046 32.500 0.199 0.000 1.046 74 K HN 0.614 nan 8.250 nan 0.000 0.474 75 I N 6.587 127.214 120.570 0.095 0.000 2.307 75 I HA 0.087 4.255 4.170 -0.004 0.000 0.287 75 I C 0.457 176.693 176.117 0.198 0.000 1.054 75 I CA -0.977 60.380 61.300 0.095 0.000 1.218 75 I CB 1.074 38.942 38.000 -0.219 0.000 1.398 75 I HN 0.377 nan 8.210 nan 0.000 0.475 76 V N 3.541 123.631 119.914 0.294 0.000 3.336 76 V HA 0.434 4.551 4.120 -0.004 0.000 0.304 76 V C 0.280 176.613 176.094 0.398 0.000 1.073 76 V CA -0.728 61.753 62.300 0.302 0.000 1.074 76 V CB 0.756 32.755 31.823 0.292 0.000 1.161 76 V HN 0.587 nan 8.190 nan 0.000 0.460 77 N N 1.451 120.326 118.700 0.293 0.000 2.498 77 N HA 0.501 5.239 4.740 -0.004 0.000 0.287 77 N C -0.822 174.765 175.510 0.127 0.000 1.097 77 N CA -0.266 52.953 53.050 0.282 0.000 0.973 77 N CB 1.389 39.982 38.487 0.178 0.000 1.153 77 N HN 0.676 nan 8.380 nan 0.000 0.472 78 L N 2.952 124.131 121.223 -0.074 0.000 2.276 78 L HA 0.512 4.850 4.340 -0.004 0.000 0.286 78 L C -0.249 176.557 176.870 -0.106 0.000 1.024 78 L CA -0.362 54.324 54.840 -0.257 0.000 0.826 78 L CB 0.672 42.271 42.059 -0.766 0.000 1.211 78 L HN 0.338 nan 8.230 nan 0.000 0.422 79 I N 2.929 123.479 120.570 -0.034 0.000 2.448 79 I HA 0.234 4.401 4.170 -0.004 0.000 0.281 79 I C 0.137 176.259 176.117 0.009 0.000 1.027 79 I CA -0.622 60.685 61.300 0.011 0.000 1.111 79 I CB 1.400 39.417 38.000 0.028 0.000 1.236 79 I HN 0.560 nan 8.210 nan 0.000 0.452 80 H N 6.347 125.384 119.070 -0.056 0.000 2.897 80 H HA 0.077 4.637 4.556 0.007 0.000 0.347 80 H C 0.629 175.924 175.328 -0.055 0.000 1.068 80 H CA 0.990 56.995 56.048 -0.071 0.000 1.426 80 H CB 1.308 31.011 29.762 -0.099 0.000 1.410 80 H HN 0.578 nan 8.280 nan 0.000 0.597 81 K N 1.749 121.948 120.400 -0.336 0.000 2.283 81 K HA -0.095 4.222 4.320 -0.004 0.000 0.202 81 K C 1.845 178.459 176.600 0.024 0.000 1.048 81 K CA 1.263 57.463 56.287 -0.146 0.000 0.948 81 K CB 0.215 32.586 32.500 -0.215 0.000 0.742 81 K HN 0.525 nan 8.250 nan 0.000 0.458 82 S N 0.035 115.860 115.700 0.207 0.000 2.593 82 S HA 0.161 4.628 4.470 -0.004 0.000 0.217 82 S C 0.721 175.418 174.600 0.162 0.000 0.966 82 S CA -0.362 57.939 58.200 0.168 0.000 0.914 82 S CB 0.107 63.274 63.200 -0.054 0.000 0.776 82 S HN 0.176 nan 8.310 nan 0.000 0.523 83 A N 1.548 124.450 122.820 0.137 0.000 2.440 83 A HA 0.589 4.907 4.320 -0.004 0.000 0.251 83 A C -0.171 177.474 177.584 0.102 0.000 1.089 83 A CA -0.355 51.750 52.037 0.113 0.000 0.779 83 A CB 0.048 19.103 19.000 0.090 0.000 1.022 83 A HN 0.593 nan 8.150 nan 0.000 0.492 84 L N 3.673 124.956 121.223 0.101 0.000 2.276 84 L HA 0.437 4.775 4.340 -0.004 0.000 0.286 84 L C -0.780 176.128 176.870 0.063 0.000 1.024 84 L CA -0.040 54.848 54.840 0.080 0.000 0.826 84 L CB 0.819 42.928 42.059 0.083 0.000 1.211 84 L HN 0.595 nan 8.230 nan 0.000 0.422 85 I N 2.285 122.886 120.570 0.052 0.000 2.389 85 I HA 0.203 4.371 4.170 -0.004 0.000 0.288 85 I C 0.492 176.633 176.117 0.039 0.000 0.999 85 I CA -0.363 60.964 61.300 0.046 0.000 1.129 85 I CB 2.000 40.026 38.000 0.043 0.000 1.288 85 I HN 0.472 nan 8.210 nan 0.000 0.444 86 S N 7.915 123.639 115.700 0.039 0.000 2.558 86 S HA 0.148 4.616 4.470 -0.004 0.000 0.288 86 S C -1.053 173.565 174.600 0.030 0.000 1.318 86 S CA -0.901 57.320 58.200 0.035 0.000 1.056 86 S CB 0.707 63.931 63.200 0.039 0.000 0.853 86 S HN 0.479 nan 8.310 nan 0.000 0.505 87 P HA -0.084 nan 4.420 nan 0.000 0.221 87 P C 1.019 178.332 177.300 0.021 0.000 1.145 87 P CA 1.165 64.278 63.100 0.021 0.000 0.795 87 P CB -0.217 31.493 31.700 0.017 0.000 0.775 88 S N -2.059 113.655 115.700 0.023 0.000 2.556 88 S HA 0.386 4.854 4.470 -0.004 0.000 0.216 88 S C 1.048 175.665 174.600 0.028 0.000 0.970 88 S CA -0.277 57.937 58.200 0.024 0.000 0.912 88 S CB -0.514 62.699 63.200 0.022 0.000 0.790 88 S HN 0.152 nan 8.310 nan 0.000 0.504 89 A N 1.686 124.525 122.820 0.031 0.000 2.386 89 A HA 0.643 4.961 4.320 -0.004 0.000 0.248 89 A C -0.020 177.580 177.584 0.027 0.000 1.082 89 A CA -0.412 51.644 52.037 0.031 0.000 0.789 89 A CB -0.010 19.011 19.000 0.035 0.000 1.025 89 A HN 0.574 nan 8.150 nan 0.000 0.490 90 I N 1.889 122.474 120.570 0.025 0.000 2.389 90 I HA 0.338 4.506 4.170 -0.004 0.000 0.288 90 I C -0.940 175.190 176.117 0.022 0.000 0.999 90 I CA -0.594 60.720 61.300 0.022 0.000 1.129 90 I CB 1.790 39.801 38.000 0.019 0.000 1.288 90 I HN 0.239 nan 8.210 nan 0.000 0.444 91 V N 5.782 125.711 119.914 0.026 0.000 2.378 91 V HA 0.196 4.314 4.120 -0.004 0.000 0.288 91 V C 0.234 176.346 176.094 0.029 0.000 1.016 91 V CA -0.749 61.568 62.300 0.028 0.000 0.840 91 V CB 1.621 33.466 31.823 0.038 0.000 0.994 91 V HN 0.733 nan 8.190 nan 0.000 0.431 92 E N 3.971 124.182 120.200 0.020 0.000 2.480 92 E HA 0.016 4.364 4.350 -0.004 0.000 0.258 92 E C 0.057 176.684 176.600 0.044 0.000 0.984 92 E CA 0.057 56.470 56.400 0.022 0.000 0.930 92 E CB 0.544 30.243 29.700 -0.002 0.000 0.936 92 E HN 0.661 nan 8.360 nan 0.000 0.466 93 E N 3.640 123.871 120.200 0.051 0.000 2.392 93 E HA -0.019 4.329 4.350 -0.004 0.000 0.264 93 E C -0.235 176.421 176.600 0.092 0.000 1.024 93 E CA -0.248 56.193 56.400 0.068 0.000 0.903 93 E CB 0.437 30.172 29.700 0.059 0.000 0.963 93 E HN 0.532 nan 8.360 nan 0.000 0.432 94 N N 1.145 119.914 118.700 0.115 0.000 2.686 94 N HA -0.236 4.502 4.740 -0.004 0.000 0.261 94 N C -0.710 174.903 175.510 0.172 0.000 1.001 94 N CA 1.049 54.187 53.050 0.146 0.000 0.764 94 N CB -0.725 37.838 38.487 0.126 0.000 0.898 94 N HN 0.554 nan 8.380 nan 0.000 0.544 95 A N -0.817 122.116 122.820 0.188 0.000 2.594 95 A HA 0.601 4.919 4.320 -0.004 0.000 0.292 95 A C 1.407 179.140 177.584 0.248 0.000 1.026 95 A CA 0.602 52.767 52.037 0.213 0.000 0.983 95 A CB 0.017 19.057 19.000 0.068 0.000 1.233 95 A HN 1.030 nan 8.150 nan 0.000 0.519 96 G N 0.179 109.162 108.800 0.305 0.000 2.203 96 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.263 96 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.263 96 G C 0.094 175.109 174.900 0.192 0.000 1.012 96 G CA 0.626 45.849 45.100 0.204 0.000 0.749 96 G HN 0.603 nan 8.290 nan 0.000 0.512 97 I N -0.039 120.711 120.570 0.300 0.000 2.441 97 I HA 0.405 4.573 4.170 -0.004 0.000 0.287 97 I C 0.448 176.813 176.117 0.413 0.000 1.049 97 I CA -0.856 60.590 61.300 0.244 0.000 1.381 97 I CB 1.264 39.336 38.000 0.121 0.000 1.409 97 I HN 0.093 nan 8.210 nan 0.000 0.523 98 L N 8.685 130.141 121.223 0.387 0.000 2.282 98 L HA 0.547 4.884 4.340 -0.004 0.000 0.288 98 L C -0.628 176.330 176.870 0.146 0.000 1.033 98 L CA 0.035 55.036 54.840 0.268 0.000 0.807 98 L CB 0.792 43.060 42.059 0.349 0.000 1.209 98 L HN 0.382 nan 8.230 nan 0.000 0.423 99 I N 6.240 126.859 120.570 0.082 0.000 2.420 99 I HA 0.292 4.460 4.170 -0.004 0.000 0.282 99 I C -0.128 176.026 176.117 0.062 0.000 1.019 99 I CA -0.500 60.847 61.300 0.077 0.000 1.130 99 I CB 1.373 39.417 38.000 0.072 0.000 1.262 99 I HN 0.533 nan 8.210 nan 0.000 0.454 100 M N 6.152 125.785 119.600 0.055 0.000 2.114 100 M HA 0.410 4.888 4.480 -0.004 0.000 0.280 100 M C -2.279 173.976 176.300 -0.074 0.000 1.209 100 M CA -2.061 53.240 55.300 0.002 0.000 1.044 100 M CB -0.359 32.255 32.600 0.023 0.000 1.404 100 M HN 0.078 nan 8.290 nan 0.000 0.499 101 P HA -0.026 nan 4.420 nan 0.000 0.266 101 P C -0.743 176.428 177.300 -0.215 0.000 1.195 101 P CA 0.409 63.183 63.100 -0.544 0.000 0.768 101 P CB 0.010 31.210 31.700 -0.834 0.000 0.838 102 Y N -1.437 118.836 120.300 -0.044 0.000 4.538 102 Y HA -0.202 4.348 4.550 -0.000 0.000 0.225 102 Y C 0.613 176.518 175.900 0.008 0.000 1.074 102 Y CA -0.117 57.979 58.100 -0.007 0.000 1.942 102 Y CB -2.650 35.800 38.460 -0.017 0.000 1.618 102 Y HN 0.068 nan 8.280 nan 0.000 0.642 103 V N 0.837 120.830 119.914 0.132 0.000 2.740 103 V HA 0.242 4.359 4.120 -0.004 0.000 0.303 103 V C 0.680 176.834 176.094 0.100 0.000 1.054 103 V CA -0.375 61.985 62.300 0.100 0.000 1.106 103 V CB 1.371 33.241 31.823 0.078 0.000 0.957 103 V HN 0.007 nan 8.190 nan 0.000 0.486 104 V N 6.463 126.424 119.914 0.078 0.000 2.540 104 V HA 0.529 4.647 4.120 -0.004 0.000 0.302 104 V C -0.312 175.814 176.094 0.053 0.000 1.035 104 V CA -0.435 61.905 62.300 0.067 0.000 0.873 104 V CB 1.836 33.693 31.823 0.058 0.000 0.992 104 V HN 0.656 nan 8.190 nan 0.000 0.428 105 I N 4.635 125.236 120.570 0.052 0.000 2.439 105 I HA 0.453 4.620 4.170 -0.004 0.000 0.283 105 I C -0.262 175.885 176.117 0.049 0.000 1.023 105 I CA -0.435 60.892 61.300 0.045 0.000 1.100 105 I CB 1.661 39.687 38.000 0.043 0.000 1.238 105 I HN 0.531 nan 8.210 nan 0.000 0.445 106 N N 3.275 122.008 118.700 0.055 0.000 2.447 106 N HA 0.507 5.245 4.740 -0.004 0.000 0.271 106 N C 0.031 175.591 175.510 0.084 0.000 1.226 106 N CA -0.502 52.593 53.050 0.075 0.000 0.980 106 N CB 1.132 39.683 38.487 0.107 0.000 1.206 106 N HN 0.666 nan 8.380 nan 0.000 0.558 107 A N 0.426 123.301 122.820 0.091 0.000 2.598 107 A HA -0.049 4.269 4.320 -0.004 0.000 0.239 107 A C 0.657 178.291 177.584 0.084 0.000 1.032 107 A CA 0.577 52.657 52.037 0.073 0.000 0.760 107 A CB -0.556 18.474 19.000 0.050 0.000 0.946 107 A HN 0.764 nan 8.150 nan 0.000 0.512 108 K N -0.591 119.842 120.400 0.055 0.000 3.529 108 K HA -0.243 4.075 4.320 -0.004 0.000 0.313 108 K C 0.610 177.235 176.600 0.042 0.000 1.316 108 K CA 0.802 57.117 56.287 0.047 0.000 0.988 108 K CB -2.281 30.249 32.500 0.051 0.000 1.252 108 K HN 1.407 nan 8.250 nan 0.000 0.438 109 A N 1.987 124.833 122.820 0.042 0.000 2.466 109 A HA 0.227 4.545 4.320 -0.004 0.000 0.238 109 A C 0.242 177.838 177.584 0.020 0.000 1.074 109 A CA 0.425 52.476 52.037 0.023 0.000 0.774 109 A CB 0.393 19.403 19.000 0.018 0.000 1.015 109 A HN 0.244 nan 8.150 nan 0.000 0.498 110 K N 1.715 122.123 120.400 0.012 0.000 2.397 110 K HA 0.543 4.861 4.320 -0.004 0.000 0.253 110 K C -1.508 175.095 176.600 0.006 0.000 0.932 110 K CA -0.630 55.663 56.287 0.010 0.000 0.795 110 K CB 0.889 33.394 32.500 0.008 0.000 1.159 110 K HN 0.545 nan 8.250 nan 0.000 0.424 111 I N 3.551 124.125 120.570 0.006 0.000 2.389 111 I HA 0.304 4.472 4.170 -0.004 0.000 0.288 111 I C 0.227 176.332 176.117 -0.020 0.000 0.999 111 I CA -0.576 60.724 61.300 -0.001 0.000 1.129 111 I CB 1.392 39.400 38.000 0.013 0.000 1.288 111 I HN 0.713 nan 8.210 nan 0.000 0.444 112 E N 4.605 124.778 120.200 -0.046 0.000 2.280 112 E HA 0.286 4.634 4.350 -0.004 0.000 0.261 112 E C -0.144 176.353 176.600 -0.171 0.000 1.088 112 E CA -0.977 55.373 56.400 -0.085 0.000 0.915 112 E CB 1.410 31.063 29.700 -0.078 0.000 1.141 112 E HN 0.449 nan 8.360 nan 0.000 0.433 113 K N -0.376 119.876 120.400 -0.246 0.000 2.527 113 K HA 0.061 4.379 4.320 -0.004 0.000 0.278 113 K C 0.736 176.825 176.600 -0.852 0.000 0.981 113 K CA 0.503 56.530 56.287 -0.433 0.000 1.009 113 K CB 0.017 32.250 32.500 -0.445 0.000 0.895 113 K HN 0.731 nan 8.250 nan 0.000 0.493 114 G N 0.852 109.177 108.800 -0.792 0.000 2.168 114 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.263 114 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.263 114 G C 0.131 174.795 174.900 -0.393 0.000 0.977 114 G CA 0.167 44.725 45.100 -0.904 0.000 0.659 114 G HN 0.519 nan 8.290 nan 0.000 0.533 115 V N 1.010 120.783 119.914 -0.235 0.000 2.715 115 V HA 0.391 4.509 4.120 -0.004 0.000 0.299 115 V C 1.033 177.157 176.094 0.050 0.000 1.054 115 V CA 0.224 62.494 62.300 -0.050 0.000 1.077 115 V CB 1.397 33.206 31.823 -0.024 0.000 0.972 115 V HN 0.308 nan 8.190 nan 0.000 0.484 116 I N 5.566 126.187 120.570 0.085 0.000 2.339 116 I HA 0.359 4.527 4.170 -0.004 0.000 0.290 116 I C -0.408 175.812 176.117 0.172 0.000 0.994 116 I CA -0.236 61.126 61.300 0.103 0.000 1.191 116 I CB 1.223 39.143 38.000 -0.133 0.000 1.343 116 I HN 0.341 nan 8.210 nan 0.000 0.458 117 L N 6.573 127.889 121.223 0.155 0.000 2.283 117 L HA 0.401 4.739 4.340 -0.004 0.000 0.281 117 L C 0.163 177.126 176.870 0.157 0.000 1.033 117 L CA -0.412 54.516 54.840 0.146 0.000 0.848 117 L CB 0.418 42.538 42.059 0.101 0.000 1.226 117 L HN 0.601 nan 8.230 nan 0.000 0.429 118 N N 1.041 119.861 118.700 0.201 0.000 2.379 118 N HA 0.202 4.940 4.740 -0.004 0.000 0.260 118 N C -0.181 175.402 175.510 0.121 0.000 1.254 118 N CA -0.257 52.912 53.050 0.198 0.000 0.958 118 N CB 1.078 39.748 38.487 0.306 0.000 1.208 118 N HN 0.379 nan 8.380 nan 0.000 0.532 119 T N 1.444 116.059 114.554 0.102 0.000 2.849 119 T HA -0.015 4.333 4.350 -0.004 0.000 0.289 119 T C 0.652 175.394 174.700 0.071 0.000 1.010 119 T CA 0.561 62.698 62.100 0.061 0.000 1.161 119 T CB -0.184 68.713 68.868 0.048 0.000 0.989 119 T HN 0.538 nan 8.240 nan 0.000 0.523 120 S N 0.725 116.476 115.700 0.085 0.000 3.380 120 S HA -0.206 4.262 4.470 -0.004 0.000 0.300 120 S C 0.819 175.458 174.600 0.065 0.000 1.255 120 S CA 0.784 59.043 58.200 0.099 0.000 0.963 120 S CB -2.077 61.181 63.200 0.097 0.000 1.106 120 S HN 1.169 nan 8.310 nan 0.000 0.629 121 S N -0.042 115.694 115.700 0.061 0.000 2.584 121 S HA 0.600 5.068 4.470 -0.004 0.000 0.270 121 S C 0.061 174.685 174.600 0.041 0.000 1.346 121 S CA -0.506 57.719 58.200 0.042 0.000 1.018 121 S CB 1.454 64.682 63.200 0.047 0.000 0.899 121 S HN 0.449 nan 8.310 nan 0.000 0.542 122 V N 2.470 122.398 119.914 0.023 0.000 2.577 122 V HA 0.422 4.540 4.120 -0.004 0.000 0.303 122 V C -0.850 175.249 176.094 0.007 0.000 1.042 122 V CA -0.783 61.530 62.300 0.021 0.000 0.872 122 V CB 1.655 33.487 31.823 0.015 0.000 0.998 122 V HN 0.823 nan 8.190 nan 0.000 0.423 123 I N 3.936 124.513 120.570 0.012 0.000 2.359 123 I HA 0.470 4.638 4.170 -0.004 0.000 0.284 123 I C 0.458 176.568 176.117 -0.013 0.000 1.018 123 I CA -0.576 60.722 61.300 -0.004 0.000 1.173 123 I CB 1.290 39.295 38.000 0.008 0.000 1.326 123 I HN 0.576 nan 8.210 nan 0.000 0.462 124 E N 3.749 123.918 120.200 -0.053 0.000 2.376 124 E HA 0.108 4.456 4.350 -0.004 0.000 0.254 124 E C -0.116 176.415 176.600 -0.116 0.000 1.213 124 E CA -0.386 55.966 56.400 -0.080 0.000 0.945 124 E CB 0.530 30.134 29.700 -0.160 0.000 1.057 124 E HN 0.572 nan 8.360 nan 0.000 0.479 125 H N -0.218 118.855 119.070 0.005 0.000 3.115 125 H HA -0.008 4.544 4.556 -0.006 0.000 0.324 125 H C 0.028 175.358 175.328 0.004 0.000 1.007 125 H CA 0.876 56.927 56.048 0.005 0.000 1.385 125 H CB -0.019 29.745 29.762 0.004 0.000 1.351 125 H HN 0.543 nan 8.280 nan 0.000 0.592 126 E N -0.879 119.355 120.200 0.056 0.000 3.801 126 E HA -0.272 4.076 4.350 -0.004 0.000 0.319 126 E C -0.364 176.221 176.600 -0.025 0.000 0.784 126 E CA 0.602 57.020 56.400 0.030 0.000 1.183 126 E CB -1.830 27.922 29.700 0.086 0.000 1.601 126 E HN 0.649 nan 8.360 nan 0.000 0.441 127 C N 0.521 119.789 119.300 -0.053 0.000 2.700 127 C HA 0.295 4.753 4.460 -0.004 0.000 0.397 127 C C 0.947 175.926 174.990 -0.019 0.000 1.301 127 C CA -0.406 58.584 59.018 -0.047 0.000 2.219 127 C CB 0.326 28.035 27.740 -0.052 0.000 2.699 127 C HN 0.190 nan 8.230 nan 0.000 0.669 128 V N 4.624 124.528 119.914 -0.017 0.000 2.443 128 V HA 0.383 4.501 4.120 -0.004 0.000 0.293 128 V C -0.354 175.737 176.094 -0.005 0.000 1.021 128 V CA -0.274 62.022 62.300 -0.007 0.000 0.848 128 V CB 1.257 33.078 31.823 -0.003 0.000 0.998 128 V HN 0.575 nan 8.190 nan 0.000 0.424 129 I N 4.333 124.903 120.570 -0.002 0.000 2.328 129 I HA 0.436 4.604 4.170 -0.004 0.000 0.287 129 I C 1.035 177.153 176.117 0.001 0.000 1.012 129 I CA -0.054 61.248 61.300 0.004 0.000 1.195 129 I CB 1.046 39.053 38.000 0.011 0.000 1.350 129 I HN 0.675 nan 8.210 nan 0.000 0.464 130 G N 5.437 114.245 108.800 0.012 0.000 2.544 130 G HA2 0.215 4.172 3.960 -0.004 0.000 0.242 130 G HA3 0.215 4.172 3.960 -0.004 0.000 0.242 130 G C 0.207 175.111 174.900 0.005 0.000 1.247 130 G CA -0.479 44.629 45.100 0.014 0.000 0.840 130 G HN 0.780 nan 8.290 nan 0.000 0.578 131 E N -0.258 119.936 120.200 -0.010 0.000 2.481 131 E HA 0.051 4.399 4.350 -0.004 0.000 0.263 131 E C -0.635 175.997 176.600 0.053 0.000 0.992 131 E CA -0.414 55.929 56.400 -0.096 0.000 0.938 131 E CB 0.015 29.673 29.700 -0.070 0.000 0.933 131 E HN 0.444 nan 8.360 nan 0.000 0.453 132 F N 0.191 120.109 119.950 -0.054 0.000 3.084 132 F HA -0.271 4.254 4.527 -0.003 0.000 0.286 132 F C 0.231 176.052 175.800 0.035 0.000 0.855 132 F CA 1.042 59.021 58.000 -0.035 0.000 1.091 132 F CB -2.102 36.858 39.000 -0.068 0.000 1.177 132 F HN 0.356 nan 8.300 nan 0.000 0.542 133 S N -1.305 114.485 115.700 0.150 0.000 2.632 133 S HA 0.337 4.805 4.470 -0.004 0.000 0.267 133 S C -0.105 174.642 174.600 0.244 0.000 1.276 133 S CA -0.370 57.941 58.200 0.184 0.000 0.998 133 S CB 1.150 64.424 63.200 0.123 0.000 0.953 133 S HN 0.470 nan 8.310 nan 0.000 0.547 134 H N 0.628 119.804 119.070 0.177 0.000 2.800 134 H HA 0.495 5.047 4.556 -0.007 0.000 0.322 134 H C -1.565 173.812 175.328 0.080 0.000 0.979 134 H CA -0.711 55.451 56.048 0.190 0.000 1.277 134 H CB 0.597 30.574 29.762 0.359 0.000 1.484 134 H HN 0.299 nan 8.280 nan 0.000 0.512 135 V N 6.049 126.117 119.914 0.257 0.000 2.334 135 V HA 0.090 4.208 4.120 -0.004 0.000 0.267 135 V C 0.638 176.753 176.094 0.036 0.000 1.040 135 V CA -0.278 62.038 62.300 0.026 0.000 0.866 135 V CB 0.489 32.339 31.823 0.045 0.000 1.019 135 V HN 0.847 nan 8.190 nan 0.000 0.468 136 S N 4.636 120.177 115.700 -0.265 0.000 2.607 136 S HA 0.510 4.977 4.470 -0.004 0.000 0.272 136 S C 0.244 174.830 174.600 -0.024 0.000 1.166 136 S CA -0.726 57.366 58.200 -0.181 0.000 1.021 136 S CB 1.002 63.937 63.200 -0.442 0.000 1.113 136 S HN 0.336 nan 8.310 nan 0.000 0.531 137 V N 1.614 121.546 119.914 0.029 0.000 2.557 137 V HA 0.395 4.512 4.120 -0.004 0.000 0.301 137 V C 1.769 177.869 176.094 0.010 0.000 1.026 137 V CA 1.224 63.553 62.300 0.049 0.000 1.137 137 V CB -0.595 31.265 31.823 0.063 0.000 0.917 137 V HN 1.461 nan 8.190 nan 0.000 0.484 138 G N 3.704 112.517 108.800 0.021 0.000 2.196 138 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.268 138 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.268 138 G C 0.484 175.375 174.900 -0.015 0.000 0.975 138 G CA 0.345 45.450 45.100 0.008 0.000 0.648 138 G HN 1.588 nan 8.290 nan 0.000 0.538 139 A N -0.144 122.654 122.820 -0.036 0.000 2.407 139 A HA 0.612 4.930 4.320 -0.004 0.000 0.248 139 A C 0.478 178.040 177.584 -0.037 0.000 1.082 139 A CA 0.423 52.424 52.037 -0.060 0.000 0.785 139 A CB 0.469 19.400 19.000 -0.114 0.000 1.020 139 A HN 0.370 nan 8.150 nan 0.000 0.489 140 K N 1.024 121.400 120.400 -0.041 0.000 2.482 140 K HA 0.449 4.767 4.320 -0.004 0.000 0.251 140 K C -1.685 174.891 176.600 -0.041 0.000 0.936 140 K CA -0.294 55.975 56.287 -0.030 0.000 0.791 140 K CB 1.664 34.150 32.500 -0.023 0.000 1.213 140 K HN 0.591 nan 8.250 nan 0.000 0.428 141 C N 1.922 121.198 119.300 -0.041 0.000 2.322 141 C HA 0.659 5.116 4.460 -0.004 0.000 0.324 141 C C 1.041 175.990 174.990 -0.069 0.000 1.284 141 C CA -0.654 58.331 59.018 -0.054 0.000 1.606 141 C CB 0.538 28.247 27.740 -0.052 0.000 2.251 141 C HN 0.937 nan 8.230 nan 0.000 0.502 142 A N 2.793 125.567 122.820 -0.077 0.000 2.262 142 A HA 0.647 4.965 4.320 -0.004 0.000 0.273 142 A C 0.838 178.313 177.584 -0.182 0.000 1.202 142 A CA 0.282 52.260 52.037 -0.098 0.000 0.811 142 A CB -0.346 18.613 19.000 -0.067 0.000 1.159 142 A HN 1.187 nan 8.150 nan 0.000 0.505 143 G N -1.423 107.209 108.800 -0.280 0.000 2.432 143 G HA2 0.359 4.317 3.960 -0.004 0.000 0.239 143 G HA3 0.359 4.317 3.960 -0.004 0.000 0.239 143 G C 0.262 174.991 174.900 -0.285 0.000 1.291 143 G CA 0.574 45.322 45.100 -0.588 0.000 0.863 143 G HN 1.075 nan 8.290 nan 0.000 0.560 144 N N -1.254 117.301 118.700 -0.242 0.000 2.747 144 N HA -0.194 4.543 4.740 -0.004 0.000 0.249 144 N C -0.046 175.419 175.510 -0.076 0.000 1.107 144 N CA 0.644 53.633 53.050 -0.101 0.000 0.707 144 N CB -0.784 37.676 38.487 -0.045 0.000 1.054 144 N HN 0.391 nan 8.380 nan 0.000 0.555 145 V N 0.545 120.407 119.914 -0.087 0.000 2.509 145 V HA 0.289 4.407 4.120 -0.004 0.000 0.284 145 V C 0.330 176.396 176.094 -0.046 0.000 1.047 145 V CA -0.122 62.139 62.300 -0.065 0.000 0.952 145 V CB 1.642 33.422 31.823 -0.071 0.000 0.988 145 V HN -0.010 nan 8.190 nan 0.000 0.469 146 K N 5.392 125.771 120.400 -0.036 0.000 2.293 146 K HA 0.531 4.849 4.320 -0.004 0.000 0.267 146 K C -0.821 175.769 176.600 -0.016 0.000 1.010 146 K CA -0.568 55.707 56.287 -0.021 0.000 0.875 146 K CB 1.374 33.865 32.500 -0.015 0.000 1.106 146 K HN 0.339 nan 8.250 nan 0.000 0.450 147 I N 2.192 122.758 120.570 -0.007 0.000 2.336 147 I HA 0.268 4.436 4.170 -0.004 0.000 0.292 147 I C 1.231 177.361 176.117 0.022 0.000 0.991 147 I CA -0.611 60.693 61.300 0.006 0.000 1.227 147 I CB 0.965 38.971 38.000 0.009 0.000 1.366 147 I HN 0.546 nan 8.210 nan 0.000 0.466 148 G N 5.877 114.697 108.800 0.034 0.000 2.651 148 G HA2 0.199 4.157 3.960 -0.004 0.000 0.260 148 G HA3 0.199 4.157 3.960 -0.004 0.000 0.260 148 G C 0.017 174.953 174.900 0.060 0.000 1.216 148 G CA -0.629 44.497 45.100 0.044 0.000 0.913 148 G HN 0.578 nan 8.290 nan 0.000 0.535 149 K N 0.888 121.326 120.400 0.064 0.000 2.469 149 K HA -0.000 4.318 4.320 -0.004 0.000 0.274 149 K C 0.222 176.886 176.600 0.106 0.000 0.983 149 K CA 0.254 56.594 56.287 0.088 0.000 0.974 149 K CB 0.264 32.816 32.500 0.086 0.000 0.913 149 K HN 0.569 nan 8.250 nan 0.000 0.493 150 N N -1.107 117.681 118.700 0.146 0.000 2.828 150 N HA -0.190 4.548 4.740 -0.004 0.000 0.248 150 N C -0.439 175.164 175.510 0.155 0.000 1.044 150 N CA 0.761 53.900 53.050 0.149 0.000 0.851 150 N CB -2.223 36.319 38.487 0.093 0.000 1.136 150 N HN 0.450 nan 8.380 nan 0.000 0.572 151 C N 0.537 119.929 119.300 0.154 0.000 2.595 151 C HA 0.550 5.008 4.460 -0.004 0.000 0.384 151 C C 0.779 175.917 174.990 0.246 0.000 1.289 151 C CA -0.418 58.701 59.018 0.168 0.000 2.372 151 C CB -0.180 27.630 27.740 0.117 0.000 2.593 151 C HN 0.356 nan 8.230 nan 0.000 0.639 152 F N 2.681 122.666 119.950 0.059 0.000 2.539 152 F HA 0.616 5.144 4.527 0.003 0.000 0.328 152 F C -1.049 174.746 175.800 -0.010 0.000 1.148 152 F CA -0.806 57.208 58.000 0.024 0.000 0.940 152 F CB 0.527 39.538 39.000 0.018 0.000 1.194 152 F HN 0.380 nan 8.300 nan 0.000 0.438 153 L N 6.632 127.461 121.223 -0.657 0.000 2.272 153 L HA 0.594 4.932 4.340 -0.004 0.000 0.289 153 L C 0.824 177.120 176.870 -0.958 0.000 1.032 153 L CA -0.855 53.639 54.840 -0.577 0.000 0.810 153 L CB 1.141 43.028 42.059 -0.287 0.000 1.205 153 L HN 0.805 nan 8.230 nan 0.000 0.422 154 G N 2.749 111.097 108.800 -0.753 0.000 2.616 154 G HA2 0.311 4.269 3.960 -0.004 0.000 0.268 154 G HA3 0.311 4.269 3.960 -0.004 0.000 0.268 154 G C -0.127 174.580 174.900 -0.322 0.000 1.213 154 G CA -0.710 44.015 45.100 -0.626 0.000 0.926 154 G HN 0.643 nan 8.290 nan 0.000 0.523 155 I N 0.070 120.535 120.570 -0.175 0.000 2.906 155 I HA -0.149 4.019 4.170 -0.004 0.000 0.301 155 I C 0.853 176.928 176.117 -0.070 0.000 1.221 155 I CA 0.631 61.880 61.300 -0.086 0.000 1.435 155 I CB 0.078 38.068 38.000 -0.016 0.000 1.345 155 I HN 0.730 nan 8.210 nan 0.000 0.558 156 N N 3.241 121.906 118.700 -0.058 0.000 2.741 156 N HA -0.208 4.530 4.740 -0.004 0.000 0.251 156 N C -0.210 175.269 175.510 -0.051 0.000 1.112 156 N CA 1.127 54.152 53.050 -0.041 0.000 0.750 156 N CB -0.808 37.665 38.487 -0.022 0.000 1.119 156 N HN 0.811 nan 8.380 nan 0.000 0.561 157 S N -1.027 114.625 115.700 -0.080 0.000 2.645 157 S HA 0.732 5.200 4.470 -0.004 0.000 0.266 157 S C 0.715 175.276 174.600 -0.065 0.000 1.258 157 S CA -0.088 58.066 58.200 -0.076 0.000 0.990 157 S CB 2.026 65.163 63.200 -0.106 0.000 0.967 157 S HN 0.774 nan 8.310 nan 0.000 0.556 158 C N -0.796 118.471 119.300 -0.055 0.000 3.241 158 C HA 0.870 5.328 4.460 -0.004 0.000 0.312 158 C C -0.978 173.978 174.990 -0.056 0.000 1.350 158 C CA -0.811 58.176 59.018 -0.052 0.000 1.415 158 C CB 0.564 28.280 27.740 -0.040 0.000 1.770 158 C HN 0.766 nan 8.230 nan 0.000 0.466 159 V N 2.423 122.302 119.914 -0.058 0.000 2.483 159 V HA 0.464 4.581 4.120 -0.004 0.000 0.297 159 V C -0.162 175.896 176.094 -0.060 0.000 1.027 159 V CA -0.259 62.002 62.300 -0.066 0.000 0.855 159 V CB 1.267 33.047 31.823 -0.072 0.000 0.995 159 V HN 0.861 nan 8.190 nan 0.000 0.424 160 L N 6.960 128.148 121.223 -0.058 0.000 2.482 160 L HA 0.288 4.626 4.340 -0.004 0.000 0.273 160 L C -2.035 174.804 176.870 -0.053 0.000 1.228 160 L CA -0.824 53.987 54.840 -0.049 0.000 0.827 160 L CB -0.292 41.741 42.059 -0.043 0.000 1.099 160 L HN 0.419 nan 8.230 nan 0.000 0.494 161 P HA 0.054 nan 4.420 nan 0.000 0.266 161 P C -0.171 177.103 177.300 -0.045 0.000 1.193 161 P CA 0.440 63.510 63.100 -0.050 0.000 0.770 161 P CB 0.185 31.870 31.700 -0.025 0.000 0.836 162 N N -1.690 116.980 118.700 -0.050 0.000 2.936 162 N HA -0.184 4.554 4.740 -0.004 0.000 0.236 162 N C -0.463 175.022 175.510 -0.041 0.000 0.930 162 N CA 0.248 53.275 53.050 -0.037 0.000 0.966 162 N CB -1.750 36.724 38.487 -0.022 0.000 1.090 162 N HN 0.280 nan 8.380 nan 0.000 0.592 163 L N 0.633 121.824 121.223 -0.053 0.000 2.439 163 L HA 0.494 4.832 4.340 -0.004 0.000 0.261 163 L C 0.402 177.237 176.870 -0.058 0.000 1.153 163 L CA -0.193 54.611 54.840 -0.061 0.000 0.808 163 L CB 1.185 43.197 42.059 -0.078 0.000 1.126 163 L HN 0.009 nan 8.230 nan 0.000 0.460 164 S N 1.820 117.483 115.700 -0.061 0.000 2.513 164 S HA 0.634 5.102 4.470 -0.004 0.000 0.299 164 S C -0.919 173.641 174.600 -0.068 0.000 1.087 164 S CA -0.523 57.648 58.200 -0.049 0.000 1.012 164 S CB 2.132 65.314 63.200 -0.031 0.000 1.044 164 S HN 0.345 nan 8.310 nan 0.000 0.485 165 L N 2.998 124.194 121.223 -0.045 0.000 2.325 165 L HA 0.779 5.117 4.340 -0.004 0.000 0.281 165 L C 0.087 176.970 176.870 0.022 0.000 1.004 165 L CA -0.387 54.432 54.840 -0.035 0.000 0.823 165 L CB 0.869 42.914 42.059 -0.024 0.000 1.236 165 L HN 0.786 nan 8.230 nan 0.000 0.415 166 A N 3.373 126.223 122.820 0.051 0.000 2.483 166 A HA 0.250 4.568 4.320 -0.004 0.000 0.238 166 A C -0.187 177.446 177.584 0.082 0.000 1.070 166 A CA -0.343 51.734 52.037 0.067 0.000 0.770 166 A CB -0.219 18.831 19.000 0.084 0.000 1.008 166 A HN 0.777 nan 8.150 nan 0.000 0.497 167 D N 1.454 121.893 120.400 0.064 0.000 2.601 167 D HA 0.099 4.737 4.640 -0.004 0.000 0.229 167 D C 0.201 176.547 176.300 0.076 0.000 1.140 167 D CA 1.657 55.696 54.000 0.066 0.000 0.862 167 D CB 0.123 40.953 40.800 0.051 0.000 1.192 167 D HN 0.554 nan 8.370 nan 0.000 0.480 168 D N -0.119 120.330 120.400 0.081 0.000 3.017 168 D HA -0.155 4.483 4.640 -0.004 0.000 0.220 168 D C -0.470 175.884 176.300 0.090 0.000 1.141 168 D CA 0.735 54.779 54.000 0.075 0.000 0.848 168 D CB -1.347 39.481 40.800 0.046 0.000 1.102 168 D HN 0.198 nan 8.370 nan 0.000 0.427 169 S N -0.380 115.397 115.700 0.129 0.000 2.687 169 S HA 0.734 5.202 4.470 -0.004 0.000 0.283 169 S C 0.631 175.339 174.600 0.180 0.000 1.170 169 S CA -0.493 57.808 58.200 0.168 0.000 1.008 169 S CB 1.973 65.346 63.200 0.288 0.000 1.026 169 S HN 0.159 nan 8.310 nan 0.000 0.541 170 I N 1.865 122.541 120.570 0.177 0.000 2.466 170 I HA 0.361 4.529 4.170 -0.004 0.000 0.289 170 I C -1.365 174.877 176.117 0.207 0.000 1.026 170 I CA -0.691 60.733 61.300 0.206 0.000 1.078 170 I CB 1.774 39.890 38.000 0.193 0.000 1.249 170 I HN 0.310 nan 8.210 nan 0.000 0.429 171 L N 6.209 127.511 121.223 0.131 0.000 2.287 171 L HA 0.692 5.030 4.340 -0.004 0.000 0.287 171 L C 0.406 177.282 176.870 0.011 0.000 1.022 171 L CA 0.103 55.003 54.840 0.100 0.000 0.814 171 L CB 1.273 43.345 42.059 0.022 0.000 1.217 171 L HN 0.627 nan 8.230 nan 0.000 0.420 172 G N 3.083 111.916 108.800 0.054 0.000 2.606 172 G HA2 0.400 4.358 3.960 -0.004 0.000 0.252 172 G HA3 0.400 4.358 3.960 -0.004 0.000 0.252 172 G C 0.164 175.056 174.900 -0.013 0.000 1.206 172 G CA -0.245 44.880 45.100 0.041 0.000 0.861 172 G HN 1.003 nan 8.290 nan 0.000 0.561 173 G N -1.206 107.592 108.800 -0.004 0.000 2.224 173 G HA2 0.472 4.430 3.960 -0.004 0.000 0.239 173 G HA3 0.472 4.430 3.960 -0.004 0.000 0.239 173 G C 1.361 176.252 174.900 -0.015 0.000 1.240 173 G CA 0.731 45.817 45.100 -0.023 0.000 0.896 173 G HN 2.039 nan 8.290 nan 0.000 0.496 174 G N 0.948 109.732 108.800 -0.028 0.000 2.189 174 G HA2 0.091 4.049 3.960 -0.004 0.000 0.267 174 G HA3 0.091 4.049 3.960 -0.004 0.000 0.267 174 G C 0.812 175.704 174.900 -0.012 0.000 0.975 174 G CA 0.886 45.976 45.100 -0.016 0.000 0.644 174 G HN 2.043 nan 8.290 nan 0.000 0.537 175 A N -0.210 122.603 122.820 -0.012 0.000 2.407 175 A HA 0.661 4.979 4.320 -0.004 0.000 0.248 175 A C 0.542 178.118 177.584 -0.013 0.000 1.082 175 A CA 1.184 53.222 52.037 0.002 0.000 0.785 175 A CB 0.522 19.539 19.000 0.028 0.000 1.020 175 A HN 0.772 nan 8.150 nan 0.000 0.489 176 T N 2.812 117.360 114.554 -0.009 0.000 2.864 176 T HA 0.386 4.734 4.350 -0.004 0.000 0.310 176 T C -0.585 174.095 174.700 -0.034 0.000 1.040 176 T CA -0.181 61.905 62.100 -0.024 0.000 0.977 176 T CB 0.495 69.351 68.868 -0.019 0.000 0.976 176 T HN 0.488 nan 8.240 nan 0.000 0.459 177 L N 5.963 127.152 121.223 -0.058 0.000 2.315 177 L HA 0.383 4.721 4.340 -0.004 0.000 0.283 177 L C 1.029 177.846 176.870 -0.088 0.000 1.089 177 L CA 0.262 55.044 54.840 -0.097 0.000 0.833 177 L CB 0.704 42.676 42.059 -0.146 0.000 1.170 177 L HN 0.560 nan 8.230 nan 0.000 0.442 178 V N 1.293 121.157 119.914 -0.083 0.000 3.645 178 V HA 0.400 4.518 4.120 -0.004 0.000 0.275 178 V C 0.514 176.565 176.094 -0.071 0.000 1.356 178 V CA 0.082 62.343 62.300 -0.064 0.000 1.051 178 V CB -0.412 31.386 31.823 -0.041 0.000 0.828 178 V HN 0.664 nan 8.190 nan 0.000 0.441 179 K N 1.787 122.127 120.400 -0.100 0.000 2.375 179 K HA 0.383 4.700 4.320 -0.004 0.000 0.249 179 K C -0.603 175.915 176.600 -0.138 0.000 0.942 179 K CA -0.730 55.498 56.287 -0.098 0.000 0.806 179 K CB 1.753 34.208 32.500 -0.075 0.000 1.227 179 K HN 0.181 nan 8.250 nan 0.000 0.430 180 N N 2.377 121.016 118.700 -0.102 0.000 2.356 180 N HA -0.102 4.636 4.740 -0.004 0.000 0.252 180 N C -0.907 174.530 175.510 -0.122 0.000 1.241 180 N CA 0.810 53.800 53.050 -0.100 0.000 0.861 180 N CB 0.580 39.032 38.487 -0.060 0.000 1.075 180 N HN 0.355 nan 8.380 nan 0.000 0.461 181 Q N 2.591 122.309 119.800 -0.138 0.000 2.397 181 Q HA 0.146 4.483 4.340 -0.004 0.000 0.260 181 Q C -0.527 175.452 176.000 -0.036 0.000 1.002 181 Q CA -0.449 55.271 55.803 -0.138 0.000 0.716 181 Q CB 1.402 29.927 28.738 -0.355 0.000 1.258 181 Q HN 0.702 nan 8.270 nan 0.000 0.477 182 D N -1.029 119.374 120.400 0.005 0.000 2.367 182 D HA 0.065 4.703 4.640 -0.004 0.000 0.207 182 D C 0.409 176.740 176.300 0.052 0.000 1.034 182 D CA 0.282 54.295 54.000 0.023 0.000 0.861 182 D CB 0.530 41.338 40.800 0.014 0.000 0.943 182 D HN 0.460 nan 8.370 nan 0.000 0.515 183 E N 1.501 121.753 120.200 0.085 0.000 2.183 183 E HA 0.389 4.736 4.350 -0.004 0.000 0.271 183 E C -0.209 176.496 176.600 0.176 0.000 0.919 183 E CA -1.259 55.204 56.400 0.105 0.000 0.781 183 E CB 0.609 30.364 29.700 0.093 0.000 1.140 183 E HN 0.425 nan 8.360 nan 0.000 0.402 184 K N 0.437 120.915 120.400 0.130 0.000 2.319 184 K HA 0.650 4.968 4.320 -0.004 0.000 0.265 184 K C 0.620 177.266 176.600 0.076 0.000 1.000 184 K CA 0.321 56.693 56.287 0.141 0.000 0.943 184 K CB 1.113 33.659 32.500 0.076 0.000 0.950 184 K HN 0.813 nan 8.250 nan 0.000 0.485 185 G N 0.049 108.831 108.800 -0.029 0.000 2.340 185 G HA2 0.351 4.309 3.960 -0.004 0.000 0.299 185 G HA3 0.351 4.309 3.960 -0.004 0.000 0.299 185 G C -1.759 172.765 174.900 -0.626 0.000 1.291 185 G CA -0.818 44.031 45.100 -0.419 0.000 0.841 185 G HN 0.473 nan 8.290 nan 0.000 0.500 186 V N 0.663 120.133 119.914 -0.739 0.000 2.378 186 V HA 0.644 4.762 4.120 -0.004 0.000 0.288 186 V C -1.167 174.551 176.094 -0.627 0.000 1.016 186 V CA -0.490 61.519 62.300 -0.485 0.000 0.840 186 V CB 0.674 32.375 31.823 -0.203 0.000 0.994 186 V HN 0.488 nan 8.190 nan 0.000 0.431 187 F N 4.613 124.573 119.950 0.017 0.000 2.467 187 F HA 0.793 5.317 4.527 -0.005 0.000 0.336 187 F C 0.079 175.881 175.800 0.003 0.000 1.123 187 F CA -0.956 57.048 58.000 0.007 0.000 0.964 187 F CB 2.062 41.062 39.000 0.000 0.000 1.136 187 F HN 0.398 nan 8.300 nan 0.000 0.447 188 V N 0.125 120.129 119.914 0.151 0.000 3.007 188 V HA 1.069 5.187 4.120 -0.004 0.000 0.311 188 V C -0.143 175.992 176.094 0.069 0.000 1.120 188 V CA -0.604 61.746 62.300 0.083 0.000 0.980 188 V CB 1.116 32.966 31.823 0.044 0.000 1.033 188 V HN 1.421 nan 8.190 nan 0.000 0.429 189 G N 1.096 109.923 108.800 0.044 0.000 2.655 189 G HA2 0.218 4.176 3.960 -0.004 0.000 0.680 189 G HA3 0.218 4.176 3.960 -0.004 0.000 0.680 189 G C -1.062 173.852 174.900 0.024 0.000 1.302 189 G CA -0.294 44.825 45.100 0.031 0.000 0.872 189 G HN 1.870 nan 8.290 nan 0.000 0.540 190 V N 2.854 122.778 119.914 0.015 0.000 2.385 190 V HA 0.533 4.651 4.120 -0.004 0.000 0.277 190 V C -1.312 174.787 176.094 0.008 0.000 1.012 190 V CA -0.612 61.693 62.300 0.008 0.000 0.832 190 V CB 1.035 32.859 31.823 0.003 0.000 1.028 190 V HN 0.912 nan 8.190 nan 0.000 0.436 191 P HA 0.589 nan 4.420 nan 0.000 0.278 191 P C -0.338 176.975 177.300 0.022 0.000 1.258 191 P CA -0.392 62.712 63.100 0.006 0.000 0.811 191 P CB 1.256 32.956 31.700 0.000 0.000 1.063 192 A N 1.773 124.606 122.820 0.023 0.000 2.440 192 A HA 0.374 4.692 4.320 -0.004 0.000 0.251 192 A C 0.120 177.771 177.584 0.112 0.000 1.089 192 A CA -0.014 52.066 52.037 0.070 0.000 0.779 192 A CB -0.179 18.861 19.000 0.068 0.000 1.022 192 A HN 0.513 nan 8.150 nan 0.000 0.492 193 K N 1.381 121.882 120.400 0.169 0.000 2.426 193 K HA 0.371 4.689 4.320 -0.004 0.000 0.251 193 K C -0.348 176.388 176.600 0.227 0.000 0.941 193 K CA -0.881 55.519 56.287 0.188 0.000 0.808 193 K CB 2.462 35.019 32.500 0.095 0.000 1.265 193 K HN 0.788 nan 8.250 nan 0.000 0.432 194 R N 2.188 122.833 120.500 0.241 0.000 2.583 194 R HA 0.004 4.342 4.340 -0.004 0.000 0.274 194 R C 0.059 176.325 176.300 -0.056 0.000 0.998 194 R CA 0.373 56.468 56.100 -0.008 0.000 1.081 194 R CB 0.435 30.749 30.300 0.023 0.000 0.940 194 R HN 0.581 nan 8.270 nan 0.000 0.413 195 M N 0.000 119.515 119.600 -0.142 0.000 2.572 195 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 195 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 195 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411