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 1db3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVALITGVT GQDGSYLAEF LLEKGYEVHG IKRXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXPKFHLH YGDLSDTSNL TRILREVQPD EVYNLGAMSH VAVSFESPEY DATA SEQUENCE TADVDAMGTL RLLEAIRFLG LEKKTRFYQA STSELYGLVQ EIPQKETTPF DATA SEQUENCE YPRSPYAVAK LYAYWITVNY RESYGMYACN GILFNHESPR RGETFVTRKI DATA SEQUENCE TRAIANIAQG LESCLYLGNM DSLRDWGHAK DYVKMQWMML QQEQPEDFVI DATA SEQUENCE ATGVQYSVRQ FVEMAAAQLG IKLRFEGTGV EEKGIVVSVT GHDAPGVKPG DATA SEQUENCE DVIIAVDPRY FRPAEXETLL GDPTKAHEKL GWKPEITLRE MVSEMVANDL DATA SEQUENCE EAAKKHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.548 174.600 -0.087 0.000 1.055 1 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 2 K N 0.288 120.549 120.400 -0.232 0.000 2.258 2 K HA 0.639 4.959 4.320 0.000 0.000 0.264 2 K C -1.021 175.504 176.600 -0.125 0.000 1.007 2 K CA -0.510 55.588 56.287 -0.315 0.000 0.941 2 K CB 0.934 32.962 32.500 -0.787 0.000 0.966 2 K HN 0.433 nan 8.250 nan 0.000 0.480 3 V N 1.467 121.420 119.914 0.065 0.000 2.604 3 V HA 0.622 4.742 4.120 0.000 0.000 0.305 3 V C -0.652 175.661 176.094 0.365 0.000 1.043 3 V CA -0.838 61.608 62.300 0.244 0.000 0.888 3 V CB 1.576 33.497 31.823 0.165 0.000 0.995 3 V HN 0.925 nan 8.190 nan 0.000 0.429 4 A N 4.177 127.282 122.820 0.474 0.000 2.454 4 A HA 0.956 5.276 4.320 0.000 0.000 0.302 4 A C -1.558 176.242 177.584 0.361 0.000 1.079 4 A CA -0.605 51.700 52.037 0.446 0.000 0.731 4 A CB 1.816 21.143 19.000 0.545 0.000 1.299 4 A HN 0.872 nan 8.150 nan 0.000 0.413 5 L N 1.942 123.344 121.223 0.299 0.000 2.362 5 L HA 0.781 5.122 4.340 0.000 0.000 0.275 5 L C -1.282 175.756 176.870 0.280 0.000 0.998 5 L CA -0.288 54.697 54.840 0.242 0.000 0.820 5 L CB 1.194 43.333 42.059 0.134 0.000 1.270 5 L HN 0.584 nan 8.230 nan 0.000 0.415 6 I N 3.945 124.666 120.570 0.253 0.000 2.418 6 I HA 0.386 4.556 4.170 0.000 0.000 0.287 6 I C -0.171 176.060 176.117 0.191 0.000 1.008 6 I CA -0.584 60.865 61.300 0.248 0.000 1.104 6 I CB 2.195 40.324 38.000 0.215 0.000 1.264 6 I HN 0.701 nan 8.210 nan 0.000 0.438 7 T N 1.175 115.832 114.554 0.172 0.000 2.875 7 T HA 0.582 4.932 4.350 0.000 0.000 0.284 7 T C 0.831 175.613 174.700 0.137 0.000 0.995 7 T CA 0.042 62.223 62.100 0.136 0.000 1.060 7 T CB 1.644 70.581 68.868 0.115 0.000 0.967 7 T HN 1.081 nan 8.240 nan 0.000 0.476 8 G N 1.342 110.214 108.800 0.120 0.000 2.212 8 G HA2 -0.252 3.708 3.960 0.000 0.000 0.255 8 G HA3 -0.252 3.708 3.960 0.000 0.000 0.255 8 G C 0.657 175.628 174.900 0.118 0.000 1.062 8 G CA 0.082 45.252 45.100 0.116 0.000 0.815 8 G HN 1.169 nan 8.290 nan 0.000 0.497 9 V N 0.543 120.539 119.914 0.137 0.000 2.867 9 V HA -0.046 4.074 4.120 0.000 0.000 0.260 9 V C 2.586 178.748 176.094 0.113 0.000 1.099 9 V CA 3.328 65.724 62.300 0.159 0.000 1.122 9 V CB -0.182 31.792 31.823 0.252 0.000 0.708 9 V HN 1.116 nan 8.190 nan 0.000 0.490 10 T N -3.034 111.570 114.554 0.084 0.000 3.086 10 T HA 0.326 4.676 4.350 0.000 0.000 0.250 10 T C 0.947 175.648 174.700 0.003 0.000 1.074 10 T CA 0.400 62.519 62.100 0.031 0.000 0.988 10 T CB 0.122 69.011 68.868 0.035 0.000 0.988 10 T HN 0.492 nan 8.240 nan 0.000 0.530 11 G N 0.678 109.493 108.800 0.025 0.000 2.588 11 G HA2 0.288 4.248 3.960 0.000 0.000 0.278 11 G HA3 0.288 4.248 3.960 0.000 0.000 0.278 11 G C 0.628 175.514 174.900 -0.024 0.000 1.307 11 G CA -0.122 44.985 45.100 0.011 0.000 1.016 11 G HN 0.359 nan 8.290 nan 0.000 0.503 12 Q N -0.963 118.817 119.800 -0.034 0.000 2.014 12 Q HA -0.187 4.154 4.340 0.000 0.000 0.207 12 Q C 1.719 177.770 176.000 0.085 0.000 0.993 12 Q CA 2.322 58.106 55.803 -0.031 0.000 0.850 12 Q CB -0.216 28.483 28.738 -0.066 0.000 0.916 12 Q HN 0.558 nan 8.270 nan 0.000 0.417 13 D N -0.441 120.032 120.400 0.122 0.000 2.117 13 D HA -0.079 4.561 4.640 0.000 0.000 0.198 13 D C 1.768 178.138 176.300 0.116 0.000 0.982 13 D CA 1.371 55.479 54.000 0.181 0.000 0.828 13 D CB -0.646 40.284 40.800 0.216 0.000 0.967 13 D HN 0.515 nan 8.370 nan 0.000 0.464 14 G N 0.604 109.452 108.800 0.081 0.000 2.421 14 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 14 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 14 G C 1.752 176.667 174.900 0.025 0.000 1.171 14 G CA 1.593 46.732 45.100 0.064 0.000 0.775 14 G HN 0.421 nan 8.290 nan 0.000 0.543 15 S N -0.128 115.548 115.700 -0.041 0.000 2.356 15 S HA -0.157 4.314 4.470 0.000 0.000 0.223 15 S C 2.160 176.681 174.600 -0.131 0.000 1.032 15 S CA 1.385 59.496 58.200 -0.147 0.000 1.005 15 S CB -0.832 62.207 63.200 -0.267 0.000 0.867 15 S HN 0.490 nan 8.310 nan 0.000 0.449 16 Y N 0.988 121.273 120.300 -0.025 0.000 2.242 16 Y HA 0.033 4.583 4.550 0.000 0.000 0.291 16 Y C 2.496 178.381 175.900 -0.024 0.000 1.137 16 Y CA 0.789 58.882 58.100 -0.013 0.000 1.181 16 Y CB -0.241 38.223 38.460 0.008 0.000 0.989 16 Y HN 0.293 nan 8.280 nan 0.000 0.527 17 L N 0.141 121.416 121.223 0.086 0.000 2.093 17 L HA -0.087 4.253 4.340 0.000 0.000 0.208 17 L C 2.355 179.213 176.870 -0.020 0.000 1.085 17 L CA 1.838 56.648 54.840 -0.050 0.000 0.755 17 L CB -0.977 40.963 42.059 -0.198 0.000 0.904 17 L HN 0.108 nan 8.230 nan 0.000 0.435 18 A N -0.722 122.102 122.820 0.007 0.000 1.908 18 A HA -0.239 4.081 4.320 0.000 0.000 0.218 18 A C 2.193 179.781 177.584 0.007 0.000 1.181 18 A CA 1.910 53.970 52.037 0.039 0.000 0.627 18 A CB -0.619 18.420 19.000 0.065 0.000 0.818 18 A HN 0.606 nan 8.150 nan 0.000 0.445 19 E N -1.461 118.740 120.200 0.002 0.000 2.051 19 E HA -0.167 4.183 4.350 0.000 0.000 0.192 19 E C 1.779 178.387 176.600 0.013 0.000 0.991 19 E CA 1.265 57.665 56.400 0.000 0.000 0.799 19 E CB -0.291 29.433 29.700 0.039 0.000 0.748 19 E HN 0.672 nan 8.360 nan 0.000 0.449 20 F N 1.496 121.379 119.950 -0.112 0.000 2.091 20 F HA -0.237 4.290 4.527 0.000 0.000 0.299 20 F C 1.913 177.541 175.800 -0.287 0.000 1.103 20 F CA 1.479 59.363 58.000 -0.193 0.000 1.228 20 F CB -0.085 38.786 39.000 -0.216 0.000 0.984 20 F HN -0.067 nan 8.300 nan 0.000 0.477 21 L N -0.513 120.604 121.223 -0.177 0.000 2.109 21 L HA -0.191 4.150 4.340 0.000 0.000 0.207 21 L C 2.449 179.220 176.870 -0.165 0.000 1.086 21 L CA 0.862 55.458 54.840 -0.406 0.000 0.760 21 L CB -0.751 41.012 42.059 -0.493 0.000 0.910 21 L HN 0.223 nan 8.230 nan 0.000 0.437 22 L N -0.328 120.858 121.223 -0.061 0.000 2.046 22 L HA -0.197 4.143 4.340 0.000 0.000 0.208 22 L C 2.807 179.654 176.870 -0.037 0.000 1.077 22 L CA 1.062 55.909 54.840 0.011 0.000 0.747 22 L CB -0.567 41.497 42.059 0.008 0.000 0.896 22 L HN 0.298 nan 8.230 nan 0.000 0.432 23 E N 1.200 121.328 120.200 -0.121 0.000 2.160 23 E HA -0.247 4.103 4.350 0.000 0.000 0.195 23 E C 1.715 178.216 176.600 -0.165 0.000 0.991 23 E CA 1.442 57.749 56.400 -0.154 0.000 0.810 23 E CB 0.068 29.635 29.700 -0.222 0.000 0.742 23 E HN 0.422 nan 8.360 nan 0.000 0.466 24 K N -1.010 119.268 120.400 -0.203 0.000 2.505 24 K HA 0.074 4.394 4.320 0.000 0.000 0.192 24 K C 0.892 177.529 176.600 0.063 0.000 1.025 24 K CA 0.475 56.693 56.287 -0.116 0.000 1.086 24 K CB 0.180 32.572 32.500 -0.179 0.000 0.840 24 K HN 0.283 nan 8.250 nan 0.000 0.514 25 G N 0.573 109.415 108.800 0.071 0.000 2.141 25 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 25 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 25 G C -0.279 174.713 174.900 0.152 0.000 0.982 25 G CA -0.262 44.888 45.100 0.083 0.000 0.662 25 G HN 0.190 nan 8.290 nan 0.000 0.527 26 Y N 0.636 120.952 120.300 0.027 0.000 2.314 26 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 26 Y C 0.968 176.931 175.900 0.105 0.000 1.266 26 Y CA -0.203 57.950 58.100 0.087 0.000 1.391 26 Y CB 0.663 39.195 38.460 0.120 0.000 1.306 26 Y HN 0.298 nan 8.280 nan 0.000 0.558 27 E N 1.428 121.818 120.200 0.317 0.000 2.146 27 E HA 0.504 4.854 4.350 0.000 0.000 0.282 27 E C -1.815 174.993 176.600 0.347 0.000 0.989 27 E CA -0.485 56.080 56.400 0.276 0.000 0.799 27 E CB 0.794 30.660 29.700 0.278 0.000 1.088 27 E HN 0.401 nan 8.360 nan 0.000 0.397 28 V N 5.182 125.238 119.914 0.237 0.000 2.384 28 V HA 0.286 4.406 4.120 0.000 0.000 0.287 28 V C -0.898 175.180 176.094 -0.027 0.000 1.020 28 V CA -0.743 61.691 62.300 0.225 0.000 0.850 28 V CB 1.232 33.222 31.823 0.278 0.000 0.987 28 V HN 0.723 nan 8.190 nan 0.000 0.436 29 H N 1.938 121.062 119.070 0.090 0.000 2.492 29 H HA 0.830 5.386 4.556 0.000 0.000 0.345 29 H C 0.403 175.747 175.328 0.027 0.000 1.136 29 H CA 0.167 56.242 56.048 0.045 0.000 1.202 29 H CB 2.068 31.939 29.762 0.181 0.000 1.524 29 H HN 0.913 nan 8.280 nan 0.000 0.506 30 G N 0.992 109.842 108.800 0.084 0.000 2.672 30 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 30 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 30 G C -1.318 173.686 174.900 0.174 0.000 1.375 30 G CA -0.920 44.266 45.100 0.143 0.000 0.890 30 G HN 0.756 nan 8.290 nan 0.000 0.476 31 I N -2.167 118.495 120.570 0.153 0.000 2.769 31 I HA 0.634 4.804 4.170 0.000 0.000 0.298 31 I C -0.465 175.712 176.117 0.100 0.000 1.128 31 I CA -1.262 60.107 61.300 0.116 0.000 1.031 31 I CB 2.474 40.520 38.000 0.076 0.000 1.235 31 I HN 0.319 nan 8.210 nan 0.000 0.423 32 K N 2.933 123.376 120.400 0.071 0.000 2.120 32 K HA 0.422 4.742 4.320 0.000 0.000 0.245 32 K C -0.229 176.409 176.600 0.063 0.000 1.024 32 K CA -0.712 55.617 56.287 0.070 0.000 0.906 32 K CB 0.790 33.323 32.500 0.055 0.000 1.051 32 K HN 0.547 nan 8.250 nan 0.000 0.491 56 K N 0.359 120.714 120.400 -0.075 0.000 2.437 56 K HA 0.460 4.780 4.320 0.000 0.000 0.205 56 K C -0.136 176.339 176.600 -0.208 0.000 1.026 56 K CA -0.116 56.132 56.287 -0.065 0.000 1.153 56 K CB -0.419 32.114 32.500 0.055 0.000 0.863 56 K HN 0.283 nan 8.250 nan 0.000 0.502 57 F N 2.072 121.714 119.950 -0.513 0.000 2.458 57 F HA 0.531 5.058 4.527 0.000 0.000 0.336 57 F C -0.414 174.932 175.800 -0.758 0.000 1.114 57 F CA -1.370 56.357 58.000 -0.456 0.000 0.987 57 F CB 1.300 40.166 39.000 -0.224 0.000 1.130 57 F HN 0.269 nan 8.300 nan 0.000 0.458 58 H N 7.045 125.493 119.070 -1.037 0.000 2.689 58 H HA 0.371 4.927 4.556 0.000 0.000 0.346 58 H C -1.423 173.426 175.328 -0.798 0.000 1.037 58 H CA -0.874 54.714 56.048 -0.767 0.000 1.234 58 H CB 2.258 31.604 29.762 -0.694 0.000 1.572 58 H HN 0.601 nan 8.280 nan 0.000 0.524 59 L N 4.077 125.058 121.223 -0.402 0.000 2.307 59 L HA 0.307 4.647 4.340 0.000 0.000 0.282 59 L C -0.390 176.364 176.870 -0.193 0.000 1.051 59 L CA -0.180 54.553 54.840 -0.177 0.000 0.804 59 L CB 0.594 42.677 42.059 0.041 0.000 1.197 59 L HN 0.599 nan 8.230 nan 0.000 0.431 60 H N 3.027 122.136 119.070 0.064 0.000 2.679 60 H HA 0.212 4.768 4.556 0.000 0.000 0.367 60 H C -1.474 173.929 175.328 0.125 0.000 1.162 60 H CA -0.493 55.620 56.048 0.108 0.000 1.181 60 H CB 1.748 31.570 29.762 0.101 0.000 1.693 60 H HN 0.629 nan 8.280 nan 0.000 0.538 61 Y N 0.694 121.097 120.300 0.172 0.000 2.304 61 Y HA 0.402 4.952 4.550 0.000 0.000 0.327 61 Y C 0.453 176.426 175.900 0.120 0.000 1.209 61 Y CA 0.985 59.157 58.100 0.120 0.000 1.299 61 Y CB 0.719 39.231 38.460 0.087 0.000 1.249 61 Y HN 0.908 nan 8.280 nan 0.000 0.519 62 G N 4.004 112.382 108.800 -0.702 0.000 2.317 62 G HA2 0.173 4.133 3.960 0.000 0.000 0.445 62 G HA3 0.173 4.133 3.960 0.000 0.000 0.445 62 G C -1.426 173.321 174.900 -0.254 0.000 1.486 62 G CA -0.253 44.621 45.100 -0.377 0.000 0.991 62 G HN 0.870 nan 8.290 nan 0.000 0.660 63 D N -0.637 119.683 120.400 -0.134 0.000 2.562 63 D HA 0.255 4.895 4.640 0.000 0.000 0.246 63 D C 1.548 177.833 176.300 -0.027 0.000 1.347 63 D CA 0.277 54.250 54.000 -0.046 0.000 0.800 63 D CB -0.337 40.478 40.800 0.025 0.000 1.111 63 D HN 1.213 nan 8.370 nan 0.000 0.508 64 L N 0.263 121.470 121.223 -0.026 0.000 4.885 64 L HA -0.260 4.080 4.340 0.000 0.000 0.404 64 L C 1.375 178.218 176.870 -0.045 0.000 0.970 64 L CA 0.897 55.722 54.840 -0.025 0.000 1.426 64 L CB -2.170 39.880 42.059 -0.016 0.000 1.934 64 L HN 0.278 nan 8.230 nan 0.000 0.613 65 S N -2.464 113.213 115.700 -0.038 0.000 2.524 65 S HA 0.069 4.539 4.470 0.000 0.000 0.216 65 S C 0.587 175.181 174.600 -0.010 0.000 0.987 65 S CA 0.399 58.577 58.200 -0.037 0.000 0.909 65 S CB 0.423 63.618 63.200 -0.008 0.000 0.781 65 S HN 0.405 nan 8.310 nan 0.000 0.521 66 D N 1.375 121.776 120.400 0.001 0.000 2.460 66 D HA 0.355 4.995 4.640 0.000 0.000 0.232 66 D C 0.609 176.898 176.300 -0.018 0.000 1.079 66 D CA -0.135 53.869 54.000 0.007 0.000 0.864 66 D CB 1.576 42.403 40.800 0.044 0.000 1.048 66 D HN 0.015 nan 8.370 nan 0.000 0.523 67 T N 1.303 115.834 114.554 -0.039 0.000 2.720 67 T HA -0.180 4.170 4.350 0.000 0.000 0.268 67 T C 1.813 176.458 174.700 -0.093 0.000 1.037 67 T CA 1.628 63.685 62.100 -0.072 0.000 1.144 67 T CB 0.017 68.833 68.868 -0.087 0.000 0.864 67 T HN 0.391 nan 8.240 nan 0.000 0.444 68 S N 1.135 116.790 115.700 -0.075 0.000 2.368 68 S HA -0.148 4.322 4.470 0.000 0.000 0.225 68 S C 2.120 176.691 174.600 -0.048 0.000 1.030 68 S CA 1.395 59.548 58.200 -0.079 0.000 0.999 68 S CB -0.575 62.596 63.200 -0.049 0.000 0.844 68 S HN 0.566 nan 8.310 nan 0.000 0.459 69 N N 0.843 119.536 118.700 -0.011 0.000 2.142 69 N HA -0.117 4.623 4.740 0.000 0.000 0.186 69 N C 1.960 177.465 175.510 -0.009 0.000 1.023 69 N CA 1.767 54.828 53.050 0.019 0.000 0.852 69 N CB -0.240 38.292 38.487 0.074 0.000 0.998 69 N HN 0.535 nan 8.380 nan 0.000 0.424 70 L N -0.563 120.643 121.223 -0.027 0.000 2.156 70 L HA 0.154 4.495 4.340 0.000 0.000 0.208 70 L C 2.166 178.999 176.870 -0.062 0.000 1.095 70 L CA 1.245 56.060 54.840 -0.042 0.000 0.770 70 L CB -1.182 40.858 42.059 -0.031 0.000 0.914 70 L HN -0.118 nan 8.230 nan 0.000 0.439 71 T N -0.319 114.185 114.554 -0.082 0.000 2.777 71 T HA -0.123 4.227 4.350 0.000 0.000 0.266 71 T C 1.979 176.641 174.700 -0.064 0.000 1.040 71 T CA 1.484 63.526 62.100 -0.097 0.000 1.141 71 T CB -0.296 68.446 68.868 -0.209 0.000 0.868 71 T HN 0.347 nan 8.240 nan 0.000 0.444 72 R N 0.750 121.215 120.500 -0.059 0.000 2.083 72 R HA -0.058 4.282 4.340 0.000 0.000 0.237 72 R C 2.391 178.659 176.300 -0.053 0.000 1.137 72 R CA 1.423 57.503 56.100 -0.033 0.000 0.951 72 R CB -0.495 29.796 30.300 -0.014 0.000 0.851 72 R HN 0.394 nan 8.270 nan 0.000 0.434 73 I N 0.918 121.434 120.570 -0.089 0.000 2.179 73 I HA -0.321 3.849 4.170 0.000 0.000 0.242 73 I C 2.330 178.331 176.117 -0.193 0.000 1.088 73 I CA 1.229 62.410 61.300 -0.198 0.000 1.357 73 I CB -0.239 37.592 38.000 -0.282 0.000 1.051 73 I HN 0.234 nan 8.210 nan 0.000 0.409 74 L N 0.135 121.287 121.223 -0.119 0.000 2.083 74 L HA -0.199 4.141 4.340 0.000 0.000 0.209 74 L C 2.787 179.621 176.870 -0.060 0.000 1.083 74 L CA 1.120 55.910 54.840 -0.083 0.000 0.752 74 L CB -0.560 41.481 42.059 -0.029 0.000 0.899 74 L HN 0.219 nan 8.230 nan 0.000 0.433 75 R N 0.465 120.944 120.500 -0.034 0.000 2.081 75 R HA -0.174 4.166 4.340 0.000 0.000 0.235 75 R C 1.979 178.261 176.300 -0.030 0.000 1.131 75 R CA 1.656 57.753 56.100 -0.005 0.000 0.960 75 R CB -0.053 30.263 30.300 0.026 0.000 0.856 75 R HN 0.475 nan 8.270 nan 0.000 0.436 76 E N -0.481 119.685 120.200 -0.057 0.000 2.112 76 E HA -0.089 4.261 4.350 0.000 0.000 0.190 76 E C 1.965 178.498 176.600 -0.112 0.000 0.979 76 E CA 1.057 57.421 56.400 -0.059 0.000 0.814 76 E CB 0.204 29.883 29.700 -0.036 0.000 0.762 76 E HN 0.127 nan 8.360 nan 0.000 0.460 77 V N 0.619 120.411 119.914 -0.203 0.000 2.488 77 V HA -0.150 3.970 4.120 0.000 0.000 0.246 77 V C 0.550 176.550 176.094 -0.156 0.000 1.046 77 V CA 0.667 62.776 62.300 -0.318 0.000 1.053 77 V CB -0.275 31.236 31.823 -0.520 0.000 0.679 77 V HN 0.302 nan 8.190 nan 0.000 0.458 78 Q N -0.821 118.926 119.800 -0.089 0.000 2.452 78 Q HA -0.159 4.181 4.340 0.000 0.000 0.318 78 Q C -2.127 173.865 176.000 -0.014 0.000 1.386 78 Q CA 0.667 56.450 55.803 -0.033 0.000 0.872 78 Q CB -1.891 26.835 28.738 -0.020 0.000 1.151 78 Q HN 0.507 nan 8.270 nan 0.000 0.417 79 P HA 0.037 nan 4.420 nan 0.000 0.271 79 P C 0.310 177.645 177.300 0.058 0.000 1.218 79 P CA 0.001 63.129 63.100 0.046 0.000 0.780 79 P CB 0.751 32.488 31.700 0.061 0.000 0.901 80 D N 1.117 121.568 120.400 0.084 0.000 2.249 80 D HA 0.010 4.650 4.640 0.000 0.000 0.205 80 D C 0.146 176.483 176.300 0.061 0.000 0.962 80 D CA 1.229 55.264 54.000 0.058 0.000 0.860 80 D CB 0.696 41.528 40.800 0.053 0.000 0.955 80 D HN 0.551 nan 8.370 nan 0.000 0.505 81 E N 0.045 120.317 120.200 0.119 0.000 2.314 81 E HA 0.459 4.809 4.350 0.000 0.000 0.272 81 E C -1.312 175.294 176.600 0.010 0.000 0.884 81 E CA -0.551 55.869 56.400 0.034 0.000 0.753 81 E CB 3.480 33.263 29.700 0.138 0.000 1.213 81 E HN -0.260 nan 8.360 nan 0.000 0.432 82 V N 2.989 122.807 119.914 -0.160 0.000 2.531 82 V HA 0.345 4.465 4.120 0.000 0.000 0.301 82 V C -1.512 174.354 176.094 -0.379 0.000 1.034 82 V CA -0.777 61.472 62.300 -0.085 0.000 0.865 82 V CB 1.044 32.932 31.823 0.110 0.000 0.995 82 V HN 0.608 nan 8.190 nan 0.000 0.424 83 Y N 2.915 123.223 120.300 0.013 0.000 2.388 83 Y HA 0.407 4.957 4.550 0.000 0.000 0.328 83 Y C 0.502 176.403 175.900 0.003 0.000 0.963 83 Y CA -0.678 57.443 58.100 0.036 0.000 1.240 83 Y CB 1.142 39.652 38.460 0.083 0.000 1.118 83 Y HN 0.632 nan 8.280 nan 0.000 0.484 84 N N 3.933 122.595 118.700 -0.064 0.000 2.719 84 N HA 0.207 4.947 4.740 0.000 0.000 0.243 84 N C -1.632 173.923 175.510 0.075 0.000 1.104 84 N CA -0.145 52.892 53.050 -0.021 0.000 0.981 84 N CB 0.069 38.483 38.487 -0.121 0.000 1.290 84 N HN 0.398 nan 8.380 nan 0.000 0.513 85 L N 1.430 122.748 121.223 0.158 0.000 2.325 85 L HA 0.687 5.028 4.340 0.000 0.000 0.279 85 L C 1.319 178.278 176.870 0.149 0.000 1.054 85 L CA -0.338 54.611 54.840 0.180 0.000 0.804 85 L CB 1.246 43.424 42.059 0.198 0.000 1.200 85 L HN 0.520 nan 8.230 nan 0.000 0.436 86 G N 0.800 109.695 108.800 0.158 0.000 3.392 86 G HA2 0.719 4.679 3.960 0.000 0.000 0.185 86 G HA3 0.719 4.679 3.960 0.000 0.000 0.185 86 G C -1.044 173.966 174.900 0.184 0.000 1.206 86 G CA 0.193 45.388 45.100 0.158 0.000 0.776 86 G HN 0.774 nan 8.290 nan 0.000 0.697 87 A N -0.006 122.956 122.820 0.236 0.000 2.295 87 A HA 0.580 4.900 4.320 0.000 0.000 0.318 87 A C 0.885 178.640 177.584 0.286 0.000 1.134 87 A CA -0.239 51.929 52.037 0.218 0.000 0.827 87 A CB 0.880 19.995 19.000 0.191 0.000 1.136 87 A HN 0.739 nan 8.150 nan 0.000 0.493 88 M N 0.259 119.985 119.600 0.211 0.000 2.414 88 M HA 0.275 4.756 4.480 0.000 0.000 0.251 88 M C 0.252 176.682 176.300 0.216 0.000 1.116 88 M CA 0.561 56.023 55.300 0.269 0.000 1.056 88 M CB -0.805 31.928 32.600 0.222 0.000 1.388 88 M HN 0.575 nan 8.290 nan 0.000 0.487 89 S N 0.900 116.552 115.700 -0.079 0.000 2.541 89 S HA 0.444 4.914 4.470 0.000 0.000 0.271 89 S C 0.706 174.831 174.600 -0.793 0.000 1.133 89 S CA -0.498 57.545 58.200 -0.260 0.000 0.876 89 S CB 0.837 63.974 63.200 -0.105 0.000 1.105 89 S HN 0.565 nan 8.310 nan 0.000 0.470 90 H N 3.092 121.710 119.070 -0.754 0.000 2.489 90 H HA 0.017 4.574 4.556 0.000 0.000 0.293 90 H C 1.525 176.650 175.328 -0.338 0.000 1.066 90 H CA 1.796 57.502 56.048 -0.570 0.000 1.305 90 H CB -0.756 28.930 29.762 -0.126 0.000 1.386 90 H HN 0.304 nan 8.280 nan 0.000 0.551 91 V N 1.313 120.628 119.914 -0.998 0.000 2.591 91 V HA -0.027 4.093 4.120 0.000 0.000 0.249 91 V C 2.922 178.770 176.094 -0.410 0.000 1.053 91 V CA 1.222 63.074 62.300 -0.748 0.000 1.068 91 V CB -0.806 30.554 31.823 -0.772 0.000 0.689 91 V HN 0.635 nan 8.190 nan 0.000 0.462 92 A N -0.947 121.664 122.820 -0.349 0.000 2.206 92 A HA 0.017 4.338 4.320 0.000 0.000 0.211 92 A C 2.012 179.561 177.584 -0.059 0.000 1.158 92 A CA 1.010 52.971 52.037 -0.127 0.000 0.761 92 A CB -0.114 18.887 19.000 0.002 0.000 0.801 92 A HN 0.340 nan 8.150 nan 0.000 0.473 93 V N -0.637 119.195 119.914 -0.137 0.000 3.578 93 V HA -0.018 4.102 4.120 0.000 0.000 0.290 93 V C 1.963 178.047 176.094 -0.016 0.000 1.376 93 V CA 1.015 63.296 62.300 -0.032 0.000 1.083 93 V CB -0.149 31.640 31.823 -0.058 0.000 0.911 93 V HN 0.549 nan 8.190 nan 0.000 0.433 94 S N 1.131 116.776 115.700 -0.092 0.000 2.381 94 S HA -0.248 4.222 4.470 0.000 0.000 0.230 94 S C 1.382 175.774 174.600 -0.347 0.000 1.052 94 S CA 2.124 60.175 58.200 -0.249 0.000 1.068 94 S CB -0.372 62.589 63.200 -0.398 0.000 0.918 94 S HN 0.657 nan 8.310 nan 0.000 0.448 95 F N 1.594 121.528 119.950 -0.028 0.000 2.797 95 F HA 0.247 4.774 4.527 0.000 0.000 0.302 95 F C 1.061 176.853 175.800 -0.015 0.000 1.130 95 F CA -0.007 57.981 58.000 -0.021 0.000 1.387 95 F CB -0.209 38.772 39.000 -0.030 0.000 1.107 95 F HN 0.132 nan 8.300 nan 0.000 0.577 96 E N -0.126 120.140 120.200 0.111 0.000 2.250 96 E HA 0.334 4.685 4.350 0.000 0.000 0.269 96 E C 0.182 176.837 176.600 0.093 0.000 1.018 96 E CA -0.623 55.839 56.400 0.103 0.000 0.873 96 E CB 1.137 30.968 29.700 0.218 0.000 1.134 96 E HN 0.059 nan 8.360 nan 0.000 0.403 97 S N 1.150 116.914 115.700 0.107 0.000 2.592 97 S HA 0.136 4.606 4.470 0.000 0.000 0.271 97 S C -1.969 172.711 174.600 0.132 0.000 1.326 97 S CA -1.197 57.062 58.200 0.098 0.000 1.024 97 S CB 1.142 64.397 63.200 0.092 0.000 0.921 97 S HN 0.209 nan 8.310 nan 0.000 0.527 98 P HA -0.146 nan 4.420 nan 0.000 0.216 98 P C 1.400 178.747 177.300 0.077 0.000 1.153 98 P CA 1.370 64.519 63.100 0.082 0.000 0.858 98 P CB 0.056 31.787 31.700 0.052 0.000 0.789 99 E N -1.582 118.663 120.200 0.075 0.000 2.077 99 E HA -0.237 4.113 4.350 0.000 0.000 0.193 99 E C 1.999 178.640 176.600 0.069 0.000 0.989 99 E CA 0.809 57.241 56.400 0.055 0.000 0.800 99 E CB -0.541 29.191 29.700 0.053 0.000 0.746 99 E HN 0.187 nan 8.360 nan 0.000 0.452 100 Y N 1.309 121.621 120.300 0.021 0.000 2.181 100 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 100 Y C 2.334 178.257 175.900 0.038 0.000 1.146 100 Y CA 2.221 60.338 58.100 0.028 0.000 1.164 100 Y CB -0.526 37.955 38.460 0.036 0.000 0.982 100 Y HN 0.009 nan 8.280 nan 0.000 0.515 101 T N 0.677 115.293 114.554 0.103 0.000 2.684 101 T HA -0.232 4.119 4.350 0.000 0.000 0.267 101 T C 2.104 176.779 174.700 -0.042 0.000 1.036 101 T CA 1.619 63.754 62.100 0.058 0.000 1.148 101 T CB -0.818 68.155 68.868 0.176 0.000 0.863 101 T HN 0.496 nan 8.240 nan 0.000 0.436 102 A N 1.482 124.279 122.820 -0.037 0.000 1.898 102 A HA -0.135 4.185 4.320 0.000 0.000 0.216 102 A C 2.132 179.634 177.584 -0.136 0.000 1.181 102 A CA 1.935 53.924 52.037 -0.079 0.000 0.620 102 A CB -0.806 18.150 19.000 -0.074 0.000 0.819 102 A HN 0.460 nan 8.150 nan 0.000 0.442 103 D N -0.296 120.006 120.400 -0.163 0.000 2.149 103 D HA -0.145 4.495 4.640 0.000 0.000 0.198 103 D C 1.963 178.138 176.300 -0.208 0.000 0.990 103 D CA 2.067 55.956 54.000 -0.184 0.000 0.839 103 D CB -0.046 40.645 40.800 -0.182 0.000 0.948 103 D HN 0.394 nan 8.370 nan 0.000 0.460 104 V N -2.418 117.320 119.914 -0.293 0.000 2.685 104 V HA 0.078 4.198 4.120 0.000 0.000 0.244 104 V C 1.471 177.510 176.094 -0.092 0.000 1.054 104 V CA 1.301 63.466 62.300 -0.225 0.000 1.076 104 V CB -0.252 31.368 31.823 -0.338 0.000 0.725 104 V HN -0.113 nan 8.190 nan 0.000 0.467 105 D N 0.881 121.242 120.400 -0.065 0.000 2.271 105 D HA 0.262 4.902 4.640 0.000 0.000 0.206 105 D C 1.967 178.278 176.300 0.018 0.000 0.967 105 D CA 1.533 55.534 54.000 0.001 0.000 0.867 105 D CB 0.623 41.438 40.800 0.024 0.000 0.960 105 D HN 0.592 nan 8.370 nan 0.000 0.509 106 A N 0.544 123.356 122.820 -0.013 0.000 1.941 106 A HA 0.077 4.397 4.320 0.000 0.000 0.214 106 A C 1.985 179.585 177.584 0.027 0.000 1.368 106 A CA 0.248 52.316 52.037 0.053 0.000 0.651 106 A CB -0.279 18.639 19.000 -0.137 0.000 1.064 106 A HN -0.056 nan 8.150 nan 0.000 0.492 107 M N 0.432 119.949 119.600 -0.138 0.000 2.149 107 M HA -0.119 4.361 4.480 0.000 0.000 0.261 107 M C 2.194 178.479 176.300 -0.025 0.000 1.064 107 M CA 1.576 56.815 55.300 -0.102 0.000 1.102 107 M CB -1.754 30.762 32.600 -0.139 0.000 1.369 107 M HN 0.531 nan 8.290 nan 0.000 0.408 108 G N -0.163 108.619 108.800 -0.030 0.000 2.442 108 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 108 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 108 G C 1.556 176.473 174.900 0.027 0.000 1.141 108 G CA 1.565 46.659 45.100 -0.011 0.000 0.763 108 G HN 0.421 nan 8.290 nan 0.000 0.554 109 T N 0.927 115.521 114.554 0.067 0.000 2.737 109 T HA -0.100 4.250 4.350 0.000 0.000 0.265 109 T C 2.246 176.901 174.700 -0.075 0.000 1.038 109 T CA 1.143 63.291 62.100 0.079 0.000 1.144 109 T CB -0.232 68.713 68.868 0.127 0.000 0.866 109 T HN 0.161 nan 8.240 nan 0.000 0.434 110 L N 1.467 122.682 121.223 -0.012 0.000 2.042 110 L HA -0.060 4.280 4.340 0.000 0.000 0.210 110 L C 2.446 179.215 176.870 -0.169 0.000 1.076 110 L CA 1.727 56.496 54.840 -0.118 0.000 0.749 110 L CB -0.435 41.676 42.059 0.086 0.000 0.893 110 L HN 0.075 nan 8.230 nan 0.000 0.432 111 R N -0.665 119.783 120.500 -0.086 0.000 2.091 111 R HA -0.158 4.182 4.340 0.000 0.000 0.238 111 R C 2.311 178.546 176.300 -0.107 0.000 1.136 111 R CA 1.860 57.910 56.100 -0.083 0.000 0.959 111 R CB -0.698 29.569 30.300 -0.056 0.000 0.856 111 R HN 0.403 nan 8.270 nan 0.000 0.437 112 L N 0.616 121.780 121.223 -0.098 0.000 2.017 112 L HA -0.211 4.130 4.340 0.000 0.000 0.208 112 L C 2.451 179.180 176.870 -0.236 0.000 1.073 112 L CA 1.300 56.091 54.840 -0.081 0.000 0.745 112 L CB -0.432 41.680 42.059 0.089 0.000 0.894 112 L HN 0.193 nan 8.230 nan 0.000 0.432 113 L N -0.881 120.053 121.223 -0.482 0.000 2.046 113 L HA -0.184 4.156 4.340 0.000 0.000 0.208 113 L C 2.716 179.407 176.870 -0.297 0.000 1.077 113 L CA 0.992 55.466 54.840 -0.610 0.000 0.747 113 L CB -0.514 40.891 42.059 -1.090 0.000 0.896 113 L HN 0.239 nan 8.230 nan 0.000 0.432 114 E N 0.127 120.187 120.200 -0.233 0.000 2.150 114 E HA -0.170 4.180 4.350 0.000 0.000 0.193 114 E C 2.235 178.844 176.600 0.015 0.000 0.985 114 E CA 1.281 57.665 56.400 -0.027 0.000 0.814 114 E CB -0.070 29.625 29.700 -0.009 0.000 0.752 114 E HN 0.464 nan 8.360 nan 0.000 0.466 115 A N 0.836 123.638 122.820 -0.031 0.000 1.929 115 A HA -0.087 4.233 4.320 0.000 0.000 0.216 115 A C 2.296 179.922 177.584 0.070 0.000 1.176 115 A CA 0.719 52.764 52.037 0.014 0.000 0.628 115 A CB -0.505 18.473 19.000 -0.037 0.000 0.816 115 A HN 0.171 nan 8.150 nan 0.000 0.444 116 I N -0.527 120.051 120.570 0.015 0.000 2.208 116 I HA -0.301 3.869 4.170 0.000 0.000 0.245 116 I C 2.767 178.909 176.117 0.041 0.000 1.097 116 I CA 1.369 62.686 61.300 0.028 0.000 1.363 116 I CB -0.276 37.725 38.000 0.001 0.000 1.051 116 I HN 0.328 nan 8.210 nan 0.000 0.413 117 R N -0.034 120.488 120.500 0.037 0.000 2.062 117 R HA -0.157 4.183 4.340 0.000 0.000 0.229 117 R C 2.384 178.700 176.300 0.026 0.000 1.128 117 R CA 1.507 57.607 56.100 -0.000 0.000 0.960 117 R CB -0.723 29.541 30.300 -0.060 0.000 0.855 117 R HN 0.243 nan 8.270 nan 0.000 0.432 118 F N 1.899 121.816 119.950 -0.054 0.000 2.120 118 F HA -0.174 4.353 4.527 0.000 0.000 0.300 118 F C 1.738 177.516 175.800 -0.036 0.000 1.095 118 F CA 1.508 59.482 58.000 -0.043 0.000 1.249 118 F CB -0.071 38.908 39.000 -0.034 0.000 0.995 118 F HN -0.093 nan 8.300 nan 0.000 0.480 119 L N 0.069 121.390 121.223 0.163 0.000 2.599 119 L HA 0.186 4.526 4.340 0.000 0.000 0.230 119 L C 1.494 178.347 176.870 -0.028 0.000 1.141 119 L CA 0.527 55.407 54.840 0.067 0.000 0.877 119 L CB -1.061 41.080 42.059 0.137 0.000 1.009 119 L HN 0.437 nan 8.230 nan 0.000 0.447 120 G N 0.699 109.468 108.800 -0.051 0.000 2.246 120 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 120 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 120 G C 0.501 175.392 174.900 -0.015 0.000 1.055 120 G CA 0.149 45.219 45.100 -0.050 0.000 0.851 120 G HN 0.386 nan 8.290 nan 0.000 0.500 121 L N -0.875 120.352 121.223 0.006 0.000 2.700 121 L HA 0.239 4.579 4.340 0.000 0.000 0.234 121 L C 2.146 179.034 176.870 0.030 0.000 1.156 121 L CA 0.192 55.043 54.840 0.019 0.000 0.946 121 L CB 0.085 42.162 42.059 0.029 0.000 1.216 121 L HN 0.252 nan 8.230 nan 0.000 0.493 122 E N 0.794 121.010 120.200 0.028 0.000 2.171 122 E HA -0.249 4.101 4.350 0.000 0.000 0.197 122 E C 1.837 178.474 176.600 0.061 0.000 0.997 122 E CA 1.378 57.809 56.400 0.051 0.000 0.810 122 E CB 0.044 29.769 29.700 0.042 0.000 0.738 122 E HN 0.331 nan 8.360 nan 0.000 0.467 123 K N -0.142 120.282 120.400 0.041 0.000 2.361 123 K HA 0.013 4.334 4.320 0.000 0.000 0.196 123 K C 1.888 178.506 176.600 0.031 0.000 1.039 123 K CA 0.510 56.821 56.287 0.040 0.000 1.001 123 K CB 0.235 32.750 32.500 0.026 0.000 0.795 123 K HN -0.068 nan 8.250 nan 0.000 0.495 124 K N 0.122 120.537 120.400 0.025 0.000 2.287 124 K HA 0.052 4.372 4.320 0.000 0.000 0.199 124 K C -0.165 176.442 176.600 0.012 0.000 1.061 124 K CA 0.587 56.882 56.287 0.014 0.000 0.976 124 K CB 0.687 33.194 32.500 0.012 0.000 0.898 124 K HN -0.132 nan 8.250 nan 0.000 0.492 125 T N 2.329 116.902 114.554 0.032 0.000 2.771 125 T HA 0.318 4.668 4.350 0.000 0.000 0.291 125 T C -0.469 174.264 174.700 0.055 0.000 0.954 125 T CA -0.405 61.721 62.100 0.043 0.000 1.045 125 T CB 1.324 70.232 68.868 0.067 0.000 0.917 125 T HN 0.122 nan 8.240 nan 0.000 0.484 126 R N 1.796 122.295 120.500 -0.002 0.000 2.407 126 R HA 0.547 4.887 4.340 0.000 0.000 0.303 126 R C -1.094 175.257 176.300 0.086 0.000 0.981 126 R CA -0.699 55.391 56.100 -0.017 0.000 0.905 126 R CB 1.378 31.449 30.300 -0.382 0.000 1.099 126 R HN 0.540 nan 8.270 nan 0.000 0.459 127 F N 2.929 122.906 119.950 0.045 0.000 2.482 127 F HA 0.338 4.865 4.527 0.000 0.000 0.331 127 F C -1.252 174.573 175.800 0.040 0.000 1.115 127 F CA -0.905 57.097 58.000 0.004 0.000 0.955 127 F CB 1.084 40.091 39.000 0.011 0.000 1.136 127 F HN 0.439 nan 8.300 nan 0.000 0.452 128 Y N 6.058 125.883 120.300 -0.791 0.000 2.376 128 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 128 Y C -1.265 174.239 175.900 -0.660 0.000 0.965 128 Y CA -0.590 57.210 58.100 -0.501 0.000 1.078 128 Y CB 1.124 39.391 38.460 -0.321 0.000 1.193 128 Y HN 0.592 nan 8.280 nan 0.000 0.452 129 Q N 4.668 123.744 119.800 -1.207 0.000 2.333 129 Q HA 0.639 4.979 4.340 0.000 0.000 0.267 129 Q C -1.395 174.048 176.000 -0.929 0.000 1.012 129 Q CA -0.825 54.493 55.803 -0.807 0.000 0.824 129 Q CB 1.970 30.541 28.738 -0.279 0.000 1.290 129 Q HN 0.928 nan 8.270 nan 0.000 0.449 130 A N 3.497 126.074 122.820 -0.406 0.000 2.527 130 A HA 0.442 4.762 4.320 0.000 0.000 0.313 130 A C 0.052 177.624 177.584 -0.021 0.000 1.410 130 A CA -0.144 51.849 52.037 -0.074 0.000 1.060 130 A CB 0.159 19.282 19.000 0.204 0.000 1.137 130 A HN 0.694 nan 8.150 nan 0.000 0.542 131 S N 0.400 116.080 115.700 -0.033 0.000 2.632 131 S HA 0.692 5.162 4.470 0.000 0.000 0.267 131 S C 0.570 175.162 174.600 -0.013 0.000 1.193 131 S CA -0.013 58.162 58.200 -0.041 0.000 1.003 131 S CB 1.007 64.179 63.200 -0.047 0.000 1.073 131 S HN 0.929 nan 8.310 nan 0.000 0.553 132 T N -0.782 113.698 114.554 -0.124 0.000 2.894 132 T HA 0.332 4.682 4.350 0.000 0.000 0.309 132 T C 0.832 175.355 174.700 -0.295 0.000 1.208 132 T CA -0.145 61.902 62.100 -0.089 0.000 1.016 132 T CB 1.103 69.995 68.868 0.041 0.000 1.192 132 T HN 0.504 nan 8.240 nan 0.000 0.491 133 S N 1.824 117.309 115.700 -0.358 0.000 2.507 133 S HA -0.026 4.444 4.470 0.000 0.000 0.235 133 S C 1.237 175.665 174.600 -0.288 0.000 0.988 133 S CA 0.863 58.716 58.200 -0.579 0.000 0.944 133 S CB -0.473 61.992 63.200 -1.225 0.000 0.762 133 S HN 0.812 nan 8.310 nan 0.000 0.526 134 E N 0.984 121.076 120.200 -0.181 0.000 2.409 134 E HA 0.046 4.396 4.350 0.000 0.000 0.198 134 E C 1.535 178.023 176.600 -0.187 0.000 1.024 134 E CA 0.442 56.789 56.400 -0.088 0.000 0.861 134 E CB -0.352 29.380 29.700 0.052 0.000 0.788 134 E HN 0.589 nan 8.360 nan 0.000 0.521 135 L N -0.134 120.826 121.223 -0.439 0.000 2.201 135 L HA -0.168 4.172 4.340 0.000 0.000 0.212 135 L C 1.695 178.338 176.870 -0.378 0.000 1.105 135 L CA 0.839 55.301 54.840 -0.630 0.000 0.775 135 L CB -0.270 40.950 42.059 -1.398 0.000 0.913 135 L HN 0.194 nan 8.230 nan 0.000 0.440 136 Y N 0.097 120.387 120.300 -0.017 0.000 2.509 136 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 136 Y C 2.205 178.169 175.900 0.107 0.000 1.133 136 Y CA 0.312 58.492 58.100 0.134 0.000 1.283 136 Y CB -1.095 37.439 38.460 0.123 0.000 1.001 136 Y HN 0.229 nan 8.280 nan 0.000 0.555 137 G N 1.245 110.138 108.800 0.154 0.000 2.690 137 G HA2 -0.444 3.516 3.960 0.000 0.000 0.362 137 G HA3 -0.444 3.516 3.960 0.000 0.000 0.362 137 G C 1.509 176.445 174.900 0.060 0.000 1.132 137 G CA 1.501 46.666 45.100 0.107 0.000 0.922 137 G HN 0.340 nan 8.290 nan 0.000 0.595 138 L N -0.583 120.625 121.223 -0.024 0.000 1.963 138 L HA -0.094 4.246 4.340 0.000 0.000 0.220 138 L C 2.413 179.264 176.870 -0.031 0.000 1.076 138 L CA 2.920 57.676 54.840 -0.140 0.000 0.772 138 L CB -0.863 40.968 42.059 -0.379 0.000 0.892 138 L HN 0.857 nan 8.230 nan 0.000 0.435 139 V N -4.419 115.520 119.914 0.042 0.000 0.638 139 V HA -0.405 3.715 4.120 0.000 0.000 0.092 139 V C 0.756 176.862 176.094 0.021 0.000 1.435 139 V CA 0.901 63.234 62.300 0.055 0.000 3.262 139 V CB -0.989 30.849 31.823 0.025 0.000 0.517 139 V HN 0.576 nan 8.190 nan 0.000 0.521 140 Q N -0.046 119.748 119.800 -0.010 0.000 2.363 140 Q HA -0.279 4.062 4.340 0.000 0.000 0.217 140 Q C 0.527 176.516 176.000 -0.018 0.000 2.793 140 Q CA 2.556 58.350 55.803 -0.014 0.000 0.495 140 Q CB -1.459 27.277 28.738 -0.003 0.000 0.969 140 Q HN 1.137 nan 8.270 nan 0.000 0.452 141 E N 3.065 123.253 120.200 -0.019 0.000 2.313 141 E HA 0.603 4.953 4.350 0.000 0.000 0.276 141 E C -0.279 176.290 176.600 -0.052 0.000 1.031 141 E CA -0.174 56.208 56.400 -0.032 0.000 0.857 141 E CB 0.705 30.388 29.700 -0.029 0.000 1.040 141 E HN 0.419 nan 8.360 nan 0.000 0.408 142 I N 3.503 124.044 120.570 -0.047 0.000 2.533 142 I HA 0.320 4.490 4.170 0.000 0.000 0.290 142 I C -1.915 174.170 176.117 -0.054 0.000 1.056 142 I CA -2.326 58.941 61.300 -0.055 0.000 1.057 142 I CB 1.843 39.818 38.000 -0.042 0.000 1.240 142 I HN 0.638 nan 8.210 nan 0.000 0.423 143 P HA 0.297 nan 4.420 nan 0.000 0.275 143 P C -1.322 175.906 177.300 -0.121 0.000 1.266 143 P CA -0.545 62.497 63.100 -0.096 0.000 0.793 143 P CB 0.722 32.358 31.700 -0.107 0.000 1.074 144 Q N 0.117 119.813 119.800 -0.174 0.000 2.241 144 Q HA 0.389 4.729 4.340 0.000 0.000 0.254 144 Q C 0.314 176.230 176.000 -0.140 0.000 0.917 144 Q CA -0.189 55.454 55.803 -0.266 0.000 0.919 144 Q CB 1.484 29.851 28.738 -0.619 0.000 1.237 144 Q HN 0.389 nan 8.270 nan 0.000 0.434 145 K N 0.094 120.459 120.400 -0.058 0.000 2.263 145 K HA 0.471 4.791 4.320 0.000 0.000 0.249 145 K C -0.183 176.498 176.600 0.135 0.000 1.076 145 K CA -0.814 55.501 56.287 0.048 0.000 0.884 145 K CB 0.749 33.259 32.500 0.016 0.000 1.394 145 K HN 0.142 nan 8.250 nan 0.000 0.476 146 E N 0.411 120.683 120.200 0.120 0.000 2.171 146 E HA -0.180 4.170 4.350 0.000 0.000 0.197 146 E C 1.526 178.136 176.600 0.017 0.000 0.997 146 E CA 2.530 58.989 56.400 0.100 0.000 0.810 146 E CB -0.415 29.300 29.700 0.025 0.000 0.738 146 E HN 0.799 nan 8.360 nan 0.000 0.467 147 T N -2.913 111.641 114.554 0.000 0.000 3.081 147 T HA 0.045 4.395 4.350 0.000 0.000 0.255 147 T C 0.923 175.598 174.700 -0.042 0.000 1.113 147 T CA 0.024 62.103 62.100 -0.035 0.000 1.082 147 T CB -0.218 68.638 68.868 -0.021 0.000 0.939 147 T HN -0.127 nan 8.240 nan 0.000 0.506 148 T N 5.637 120.193 114.554 0.004 0.000 2.867 148 T HA 0.246 4.596 4.350 0.000 0.000 0.297 148 T C -2.283 172.437 174.700 0.034 0.000 0.989 148 T CA -0.855 61.266 62.100 0.033 0.000 1.159 148 T CB 0.638 69.501 68.868 -0.008 0.000 0.928 148 T HN 0.327 nan 8.240 nan 0.000 0.538 149 P HA 0.179 nan 4.420 nan 0.000 0.271 149 P C -0.538 176.868 177.300 0.178 0.000 1.216 149 P CA -0.308 62.779 63.100 -0.021 0.000 0.776 149 P CB 0.500 32.233 31.700 0.054 0.000 0.881 150 F N 1.450 121.476 119.950 0.126 0.000 2.382 150 F HA 0.312 4.839 4.527 0.000 0.000 0.331 150 F C 0.621 176.505 175.800 0.139 0.000 1.121 150 F CA -0.552 57.475 58.000 0.046 0.000 1.183 150 F CB 0.807 39.746 39.000 -0.103 0.000 1.207 150 F HN 0.305 nan 8.300 nan 0.000 0.555 151 Y N 3.046 123.468 120.300 0.203 0.000 2.477 151 Y HA 0.253 4.803 4.550 0.000 0.000 0.332 151 Y C -2.736 173.192 175.900 0.046 0.000 1.151 151 Y CA -2.312 55.854 58.100 0.109 0.000 1.349 151 Y CB 0.703 39.224 38.460 0.101 0.000 1.108 151 Y HN 0.262 nan 8.280 nan 0.000 0.567 152 P HA 0.151 nan 4.420 nan 0.000 0.266 152 P C 0.041 177.418 177.300 0.128 0.000 1.195 152 P CA 0.047 63.179 63.100 0.053 0.000 0.768 152 P CB 0.853 32.531 31.700 -0.036 0.000 0.838 153 R N 0.501 121.047 120.500 0.077 0.000 2.535 153 R HA 0.226 4.566 4.340 0.000 0.000 0.323 153 R C 0.212 176.517 176.300 0.009 0.000 0.979 153 R CA 0.203 56.344 56.100 0.068 0.000 1.120 153 R CB 0.219 30.540 30.300 0.035 0.000 1.306 153 R HN 0.656 nan 8.270 nan 0.000 0.540 154 S N -1.658 114.045 115.700 0.006 0.000 2.579 154 S HA 0.470 4.940 4.470 0.000 0.000 0.272 154 S C -2.552 172.081 174.600 0.055 0.000 1.141 154 S CA -1.147 57.070 58.200 0.027 0.000 0.843 154 S CB 2.872 66.084 63.200 0.021 0.000 1.122 154 S HN -0.303 nan 8.310 nan 0.000 0.468 155 P HA -0.106 nan 4.420 nan 0.000 0.215 155 P C 1.198 178.544 177.300 0.076 0.000 1.153 155 P CA 1.150 64.286 63.100 0.061 0.000 0.853 155 P CB -0.207 31.534 31.700 0.068 0.000 0.788 156 Y N 0.926 121.245 120.300 0.031 0.000 2.114 156 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 156 Y C 2.281 178.191 175.900 0.017 0.000 1.165 156 Y CA 1.955 60.080 58.100 0.041 0.000 1.148 156 Y CB -1.117 37.396 38.460 0.088 0.000 0.972 156 Y HN -0.113 nan 8.280 nan 0.000 0.504 157 A N -0.516 122.232 122.820 -0.120 0.000 1.972 157 A HA -0.116 4.204 4.320 0.000 0.000 0.219 157 A C 2.309 179.767 177.584 -0.210 0.000 1.169 157 A CA 1.806 53.694 52.037 -0.248 0.000 0.635 157 A CB -1.251 17.701 19.000 -0.079 0.000 0.810 157 A HN 0.391 nan 8.150 nan 0.000 0.446 158 V N -0.300 119.548 119.914 -0.110 0.000 2.427 158 V HA -0.211 3.909 4.120 0.000 0.000 0.248 158 V C 3.022 179.089 176.094 -0.045 0.000 1.051 158 V CA 1.745 64.011 62.300 -0.057 0.000 1.048 158 V CB -1.099 30.709 31.823 -0.026 0.000 0.666 158 V HN 0.605 nan 8.190 nan 0.000 0.456 159 A N -0.257 122.506 122.820 -0.095 0.000 1.902 159 A HA -0.186 4.134 4.320 0.000 0.000 0.217 159 A C 2.265 179.808 177.584 -0.069 0.000 1.181 159 A CA 1.534 53.527 52.037 -0.073 0.000 0.623 159 A CB -0.360 18.575 19.000 -0.108 0.000 0.818 159 A HN 0.401 nan 8.150 nan 0.000 0.443 160 K N -0.615 119.637 120.400 -0.246 0.000 2.148 160 K HA -0.049 4.271 4.320 0.000 0.000 0.204 160 K C 1.843 178.378 176.600 -0.109 0.000 1.050 160 K CA 0.993 57.139 56.287 -0.235 0.000 0.942 160 K CB -0.800 31.438 32.500 -0.437 0.000 0.724 160 K HN 0.454 nan 8.250 nan 0.000 0.446 161 L N 0.480 121.649 121.223 -0.089 0.000 2.017 161 L HA -0.201 4.139 4.340 0.000 0.000 0.208 161 L C 2.381 179.396 176.870 0.241 0.000 1.073 161 L CA 1.616 56.478 54.840 0.037 0.000 0.745 161 L CB -0.727 41.374 42.059 0.070 0.000 0.894 161 L HN 0.181 nan 8.230 nan 0.000 0.432 162 Y N 0.053 120.411 120.300 0.098 0.000 2.181 162 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 162 Y C 2.353 178.326 175.900 0.122 0.000 1.146 162 Y CA 1.961 60.138 58.100 0.130 0.000 1.164 162 Y CB -0.501 37.986 38.460 0.045 0.000 0.982 162 Y HN 0.252 nan 8.280 nan 0.000 0.515 163 A N -0.427 122.495 122.820 0.169 0.000 1.902 163 A HA -0.246 4.074 4.320 0.000 0.000 0.217 163 A C 2.132 179.693 177.584 -0.038 0.000 1.181 163 A CA 1.715 53.789 52.037 0.062 0.000 0.623 163 A CB -1.576 17.470 19.000 0.077 0.000 0.818 163 A HN 0.752 nan 8.150 nan 0.000 0.443 164 Y N -1.231 118.983 120.300 -0.143 0.000 2.089 164 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 164 Y C 2.176 177.904 175.900 -0.286 0.000 1.139 164 Y CA 2.112 60.068 58.100 -0.239 0.000 1.123 164 Y CB -0.515 37.752 38.460 -0.322 0.000 0.980 164 Y HN 0.428 nan 8.280 nan 0.000 0.493 165 W N -0.374 120.962 121.300 0.059 0.000 2.374 165 W HA -0.172 4.488 4.660 0.000 0.000 0.288 165 W C 2.268 178.659 176.519 -0.213 0.000 1.218 165 W CA 1.001 58.313 57.345 -0.054 0.000 1.245 165 W CB -0.400 29.064 29.460 0.007 0.000 1.126 165 W HN 0.159 nan 8.180 nan 0.000 0.545 166 I N 0.100 120.561 120.570 -0.182 0.000 2.394 166 I HA -0.233 3.937 4.170 0.000 0.000 0.251 166 I C 2.194 178.255 176.117 -0.094 0.000 1.136 166 I CA 1.778 62.951 61.300 -0.212 0.000 1.425 166 I CB -0.758 36.938 38.000 -0.507 0.000 1.079 166 I HN -0.190 nan 8.210 nan 0.000 0.425 167 T N -0.459 113.990 114.554 -0.175 0.000 2.777 167 T HA -0.118 4.232 4.350 0.000 0.000 0.266 167 T C 2.031 176.647 174.700 -0.139 0.000 1.040 167 T CA 1.674 63.686 62.100 -0.147 0.000 1.141 167 T CB -0.368 68.421 68.868 -0.131 0.000 0.868 167 T HN 0.164 nan 8.240 nan 0.000 0.444 168 V N 2.583 122.336 119.914 -0.268 0.000 2.343 168 V HA -0.175 3.945 4.120 0.000 0.000 0.247 168 V C 2.531 178.590 176.094 -0.058 0.000 1.051 168 V CA 1.489 63.643 62.300 -0.243 0.000 1.036 168 V CB -0.599 30.993 31.823 -0.384 0.000 0.654 168 V HN 0.573 nan 8.190 nan 0.000 0.451 169 N N -0.751 117.971 118.700 0.037 0.000 2.188 169 N HA -0.192 4.548 4.740 0.000 0.000 0.184 169 N C 1.911 177.399 175.510 -0.036 0.000 1.018 169 N CA 1.470 54.540 53.050 0.032 0.000 0.858 169 N CB -0.106 38.429 38.487 0.081 0.000 0.989 169 N HN 0.493 nan 8.380 nan 0.000 0.426 170 Y N 1.528 121.778 120.300 -0.084 0.000 2.352 170 Y HA -0.030 4.521 4.550 0.000 0.000 0.292 170 Y C 2.676 178.563 175.900 -0.022 0.000 1.136 170 Y CA 0.887 58.996 58.100 0.015 0.000 1.227 170 Y CB -0.345 38.151 38.460 0.060 0.000 0.991 170 Y HN 0.103 nan 8.280 nan 0.000 0.545 171 R N 0.668 121.199 120.500 0.052 0.000 2.062 171 R HA -0.156 4.184 4.340 0.000 0.000 0.231 171 R C 1.883 178.135 176.300 -0.081 0.000 1.136 171 R CA 2.017 58.107 56.100 -0.016 0.000 0.948 171 R CB -0.230 30.027 30.300 -0.072 0.000 0.845 171 R HN 0.336 nan 8.270 nan 0.000 0.430 172 E N -0.119 120.013 120.200 -0.114 0.000 2.106 172 E HA -0.096 4.254 4.350 0.000 0.000 0.192 172 E C 2.053 178.521 176.600 -0.220 0.000 0.984 172 E CA 1.490 57.809 56.400 -0.135 0.000 0.806 172 E CB 0.102 29.743 29.700 -0.099 0.000 0.750 172 E HN 0.315 nan 8.360 nan 0.000 0.458 173 S N -0.171 115.293 115.700 -0.394 0.000 2.395 173 S HA -0.040 4.430 4.470 0.000 0.000 0.225 173 S C 1.225 175.387 174.600 -0.730 0.000 1.027 173 S CA 0.754 58.547 58.200 -0.677 0.000 0.965 173 S CB 0.011 62.535 63.200 -1.126 0.000 0.812 173 S HN 0.331 nan 8.310 nan 0.000 0.482 174 Y N 0.188 120.403 120.300 -0.143 0.000 2.481 174 Y HA 0.388 4.938 4.550 0.000 0.000 0.247 174 Y C 1.581 177.451 175.900 -0.051 0.000 1.151 174 Y CA -0.165 57.871 58.100 -0.107 0.000 1.238 174 Y CB 0.335 38.714 38.460 -0.135 0.000 1.179 174 Y HN 0.276 nan 8.280 nan 0.000 0.524 175 G N 1.332 110.148 108.800 0.026 0.000 2.198 175 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 175 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 175 G C 0.039 174.982 174.900 0.072 0.000 1.025 175 G CA 0.071 45.187 45.100 0.027 0.000 0.769 175 G HN 0.296 nan 8.290 nan 0.000 0.507 176 M N -0.974 118.692 119.600 0.110 0.000 2.255 176 M HA 0.371 4.851 4.480 0.000 0.000 0.336 176 M C 0.516 176.901 176.300 0.141 0.000 1.135 176 M CA -0.714 54.675 55.300 0.149 0.000 1.145 176 M CB 0.864 33.578 32.600 0.192 0.000 1.473 176 M HN 0.212 nan 8.290 nan 0.000 0.462 177 Y N 1.935 122.278 120.300 0.072 0.000 2.616 177 Y HA 0.474 5.024 4.550 0.000 0.000 0.350 177 Y C -0.604 175.359 175.900 0.104 0.000 1.119 177 Y CA -0.562 57.579 58.100 0.067 0.000 1.467 177 Y CB 0.017 38.511 38.460 0.056 0.000 1.287 177 Y HN 0.646 nan 8.280 nan 0.000 0.504 178 A N 4.948 127.865 122.820 0.162 0.000 2.398 178 A HA 0.753 5.073 4.320 0.000 0.000 0.301 178 A C -1.174 176.445 177.584 0.058 0.000 1.041 178 A CA -0.408 51.767 52.037 0.229 0.000 0.711 178 A CB 0.210 19.315 19.000 0.176 0.000 1.240 178 A HN 0.836 nan 8.150 nan 0.000 0.420 179 C N 0.650 119.997 119.300 0.078 0.000 3.241 179 C HA 0.816 5.276 4.460 0.000 0.000 0.312 179 C C -0.981 173.915 174.990 -0.157 0.000 1.350 179 C CA -1.141 57.847 59.018 -0.050 0.000 1.415 179 C CB 1.540 29.299 27.740 0.032 0.000 1.770 179 C HN 0.773 nan 8.230 nan 0.000 0.466 180 N N 0.215 118.798 118.700 -0.196 0.000 2.362 180 N HA 0.595 5.335 4.740 0.000 0.000 0.298 180 N C -0.426 175.080 175.510 -0.007 0.000 1.048 180 N CA -0.062 52.853 53.050 -0.225 0.000 0.858 180 N CB 2.196 40.531 38.487 -0.253 0.000 1.218 180 N HN 1.173 nan 8.380 nan 0.000 0.488 181 G N 1.579 110.354 108.800 -0.043 0.000 2.468 181 G HA2 0.466 4.427 3.960 0.000 0.000 0.315 181 G HA3 0.466 4.427 3.960 0.000 0.000 0.315 181 G C 0.006 175.001 174.900 0.160 0.000 1.203 181 G CA -0.490 44.739 45.100 0.214 0.000 0.962 181 G HN 0.535 nan 8.290 nan 0.000 0.476 182 I N 3.524 124.217 120.570 0.205 0.000 2.278 182 I HA 0.133 4.303 4.170 0.000 0.000 0.296 182 I C -0.002 176.261 176.117 0.244 0.000 1.121 182 I CA -0.166 61.243 61.300 0.182 0.000 1.267 182 I CB 0.521 38.685 38.000 0.272 0.000 1.447 182 I HN 0.145 nan 8.210 nan 0.000 0.509 183 L N 6.418 127.747 121.223 0.176 0.000 2.305 183 L HA 0.386 4.726 4.340 0.000 0.000 0.281 183 L C -0.061 176.988 176.870 0.299 0.000 1.085 183 L CA -0.189 54.804 54.840 0.255 0.000 0.813 183 L CB 0.390 42.581 42.059 0.221 0.000 1.157 183 L HN 0.332 nan 8.230 nan 0.000 0.436 184 F N 0.948 121.106 119.950 0.347 0.000 2.364 184 F HA 0.274 4.802 4.527 0.001 0.000 0.316 184 F C 1.041 177.144 175.800 0.506 0.000 1.133 184 F CA -0.801 57.423 58.000 0.373 0.000 1.051 184 F CB 0.457 39.645 39.000 0.313 0.000 1.342 184 F HN 0.435 nan 8.300 nan 0.000 0.507 185 N N 1.063 120.085 118.700 0.537 0.000 2.357 185 N HA 0.005 4.745 4.740 0.000 0.000 0.257 185 N C -1.200 174.581 175.510 0.452 0.000 1.250 185 N CA 0.323 53.644 53.050 0.452 0.000 0.862 185 N CB -0.052 38.670 38.487 0.391 0.000 1.066 185 N HN 0.451 nan 8.380 nan 0.000 0.468 186 H N 0.038 119.126 119.070 0.030 0.000 2.947 186 H HA 0.398 4.954 4.556 0.000 0.000 0.354 186 H C -1.076 174.097 175.328 -0.257 0.000 1.085 186 H CA -0.833 55.050 56.048 -0.274 0.000 1.253 186 H CB 1.097 30.423 29.762 -0.726 0.000 1.757 186 H HN 0.456 nan 8.280 nan 0.000 0.523 187 E N 1.918 121.949 120.200 -0.281 0.000 2.450 187 E HA 0.682 5.032 4.350 0.000 0.000 0.248 187 E C -0.219 176.085 176.600 -0.494 0.000 0.930 187 E CA -1.047 55.133 56.400 -0.366 0.000 0.854 187 E CB 2.060 31.589 29.700 -0.285 0.000 1.355 187 E HN 0.790 nan 8.360 nan 0.000 0.402 188 S N -2.250 113.232 115.700 -0.364 0.000 2.692 188 S HA 0.142 4.612 4.470 0.000 0.000 0.266 188 S C -2.745 171.797 174.600 -0.097 0.000 1.012 188 S CA -0.789 57.219 58.200 -0.319 0.000 0.903 188 S CB 0.528 63.582 63.200 -0.244 0.000 1.164 188 S HN 0.164 nan 8.310 nan 0.000 0.472 189 P HA 0.133 nan 4.420 nan 0.000 0.225 189 P C 0.933 178.227 177.300 -0.009 0.000 1.148 189 P CA 0.808 63.918 63.100 0.016 0.000 0.779 189 P CB -0.058 31.677 31.700 0.058 0.000 0.780 190 R N -1.456 119.042 120.500 -0.003 0.000 2.300 190 R HA 0.123 4.463 4.340 0.000 0.000 0.199 190 R C 0.890 177.132 176.300 -0.096 0.000 0.920 190 R CA -0.373 55.690 56.100 -0.061 0.000 1.046 190 R CB -0.154 30.072 30.300 -0.122 0.000 0.984 190 R HN -0.001 nan 8.270 nan 0.000 0.493 191 R N 1.641 122.059 120.500 -0.136 0.000 2.583 191 R HA -0.015 4.325 4.340 0.000 0.000 0.274 191 R C 0.007 176.219 176.300 -0.148 0.000 0.998 191 R CA 0.325 56.275 56.100 -0.251 0.000 1.081 191 R CB 0.130 30.242 30.300 -0.313 0.000 0.940 191 R HN 0.168 nan 8.270 nan 0.000 0.413 192 G N 2.550 111.270 108.800 -0.134 0.000 2.414 192 G HA2 -0.052 3.908 3.960 0.000 0.000 0.236 192 G HA3 -0.052 3.908 3.960 0.000 0.000 0.236 192 G C 0.228 175.240 174.900 0.187 0.000 1.293 192 G CA -0.313 44.847 45.100 0.099 0.000 0.869 192 G HN 0.902 nan 8.290 nan 0.000 0.556 193 E N 0.281 120.541 120.200 0.101 0.000 2.401 193 E HA -0.152 4.198 4.350 0.000 0.000 0.199 193 E C 2.467 179.109 176.600 0.071 0.000 1.023 193 E CA 1.422 57.864 56.400 0.069 0.000 0.859 193 E CB 0.136 29.851 29.700 0.025 0.000 0.780 193 E HN 0.645 nan 8.360 nan 0.000 0.523 194 T N -1.934 112.676 114.554 0.094 0.000 3.043 194 T HA -0.007 4.344 4.350 0.000 0.000 0.263 194 T C 0.480 175.100 174.700 -0.134 0.000 1.094 194 T CA -0.070 61.996 62.100 -0.057 0.000 1.127 194 T CB -0.222 68.544 68.868 -0.170 0.000 0.905 194 T HN -0.078 nan 8.240 nan 0.000 0.490 195 F N 0.907 120.811 119.950 -0.076 0.000 2.418 195 F HA 0.424 4.952 4.527 0.000 0.000 0.341 195 F C 1.620 177.364 175.800 -0.093 0.000 1.120 195 F CA -1.148 56.807 58.000 -0.075 0.000 1.232 195 F CB 0.848 39.801 39.000 -0.079 0.000 1.175 195 F HN -0.226 nan 8.300 nan 0.000 0.569 196 V N 2.006 121.960 119.914 0.066 0.000 2.490 196 V HA -0.261 3.859 4.120 0.000 0.000 0.250 196 V C 2.075 178.067 176.094 -0.170 0.000 1.061 196 V CA 2.690 64.974 62.300 -0.028 0.000 1.064 196 V CB -0.652 31.179 31.823 0.013 0.000 0.670 196 V HN 1.062 nan 8.190 nan 0.000 0.461 197 T N -1.203 113.160 114.554 -0.318 0.000 2.737 197 T HA -0.259 4.091 4.350 0.000 0.000 0.265 197 T C 1.992 176.568 174.700 -0.208 0.000 1.038 197 T CA 1.569 63.256 62.100 -0.688 0.000 1.144 197 T CB -0.520 67.837 68.868 -0.853 0.000 0.866 197 T HN 0.402 nan 8.240 nan 0.000 0.434 198 R N 1.710 122.154 120.500 -0.093 0.000 2.115 198 R HA 0.144 4.484 4.340 0.000 0.000 0.226 198 R C 2.428 178.731 176.300 0.005 0.000 1.100 198 R CA 1.449 57.537 56.100 -0.019 0.000 0.980 198 R CB -0.552 29.744 30.300 -0.006 0.000 0.875 198 R HN 0.591 nan 8.270 nan 0.000 0.445 199 K N 0.110 120.509 120.400 -0.002 0.000 2.026 199 K HA -0.123 4.197 4.320 0.000 0.000 0.208 199 K C 1.873 178.488 176.600 0.024 0.000 1.048 199 K CA 1.815 58.105 56.287 0.006 0.000 0.929 199 K CB -0.182 32.314 32.500 -0.008 0.000 0.713 199 K HN 0.224 nan 8.250 nan 0.000 0.439 200 I N 1.273 121.861 120.570 0.029 0.000 2.202 200 I HA -0.265 3.905 4.170 0.000 0.000 0.242 200 I C 2.567 178.746 176.117 0.103 0.000 1.091 200 I CA 1.794 63.147 61.300 0.089 0.000 1.368 200 I CB -0.551 37.544 38.000 0.158 0.000 1.058 200 I HN 0.439 nan 8.210 nan 0.000 0.410 201 T N -1.289 113.335 114.554 0.116 0.000 2.821 201 T HA -0.164 4.186 4.350 0.000 0.000 0.267 201 T C 2.148 176.871 174.700 0.038 0.000 1.046 201 T CA 0.662 62.806 62.100 0.072 0.000 1.139 201 T CB -0.288 68.618 68.868 0.062 0.000 0.871 201 T HN 0.166 nan 8.240 nan 0.000 0.454 202 R N 1.344 121.864 120.500 0.033 0.000 2.073 202 R HA 0.071 4.412 4.340 0.000 0.000 0.234 202 R C 2.830 179.145 176.300 0.025 0.000 1.134 202 R CA 1.671 57.785 56.100 0.024 0.000 0.952 202 R CB -1.086 29.225 30.300 0.018 0.000 0.850 202 R HN 0.556 nan 8.270 nan 0.000 0.433 203 A N 1.413 124.251 122.820 0.030 0.000 1.877 203 A HA -0.144 4.176 4.320 0.000 0.000 0.216 203 A C 2.179 179.778 177.584 0.025 0.000 1.186 203 A CA 1.175 53.230 52.037 0.030 0.000 0.620 203 A CB -0.503 18.520 19.000 0.039 0.000 0.822 203 A HN 0.208 nan 8.150 nan 0.000 0.443 204 I N 0.039 120.627 120.570 0.029 0.000 2.208 204 I HA -0.286 3.884 4.170 0.000 0.000 0.245 204 I C 2.920 179.043 176.117 0.010 0.000 1.097 204 I CA 1.576 62.887 61.300 0.018 0.000 1.363 204 I CB -1.500 36.511 38.000 0.018 0.000 1.051 204 I HN 0.392 nan 8.210 nan 0.000 0.413 205 A N 1.007 123.834 122.820 0.013 0.000 1.873 205 A HA -0.198 4.122 4.320 0.000 0.000 0.215 205 A C 2.067 179.661 177.584 0.018 0.000 1.186 205 A CA 1.706 53.751 52.037 0.013 0.000 0.616 205 A CB -0.657 18.352 19.000 0.015 0.000 0.823 205 A HN 0.421 nan 8.150 nan 0.000 0.442 206 N N 0.218 118.930 118.700 0.020 0.000 2.166 206 N HA -0.093 4.647 4.740 0.000 0.000 0.186 206 N C 1.655 177.175 175.510 0.016 0.000 1.019 206 N CA 1.494 54.556 53.050 0.021 0.000 0.856 206 N CB -0.444 38.052 38.487 0.015 0.000 0.993 206 N HN 0.585 nan 8.380 nan 0.000 0.426 207 I N 1.017 121.594 120.570 0.012 0.000 2.202 207 I HA -0.186 3.984 4.170 0.000 0.000 0.242 207 I C 2.320 178.439 176.117 0.004 0.000 1.091 207 I CA 0.843 62.147 61.300 0.006 0.000 1.368 207 I CB -0.359 37.641 38.000 -0.001 0.000 1.058 207 I HN 0.038 nan 8.210 nan 0.000 0.410 208 A N -0.012 122.810 122.820 0.003 0.000 1.940 208 A HA -0.210 4.110 4.320 0.000 0.000 0.219 208 A C 2.081 179.671 177.584 0.010 0.000 1.176 208 A CA 1.432 53.470 52.037 0.002 0.000 0.631 208 A CB -0.356 18.644 19.000 -0.000 0.000 0.814 208 A HN 0.409 nan 8.150 nan 0.000 0.446 209 Q N -1.262 118.547 119.800 0.016 0.000 2.322 209 Q HA 0.187 4.527 4.340 0.000 0.000 0.203 209 Q C 1.087 177.101 176.000 0.022 0.000 0.923 209 Q CA 0.622 56.439 55.803 0.022 0.000 0.949 209 Q CB -0.084 28.673 28.738 0.032 0.000 1.039 209 Q HN 0.924 nan 8.270 nan 0.000 0.496 210 G N 1.149 109.959 108.800 0.016 0.000 2.179 210 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 210 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 210 G C 0.677 175.586 174.900 0.016 0.000 1.010 210 G CA 0.561 45.670 45.100 0.014 0.000 0.736 210 G HN 0.439 nan 8.290 nan 0.000 0.513 211 L N -1.274 119.959 121.223 0.017 0.000 2.529 211 L HA 0.402 4.742 4.340 0.000 0.000 0.223 211 L C 1.274 178.148 176.870 0.006 0.000 1.113 211 L CA 0.626 55.472 54.840 0.011 0.000 0.861 211 L CB 0.143 42.208 42.059 0.010 0.000 1.012 211 L HN 0.375 nan 8.230 nan 0.000 0.461 212 E N -2.242 117.964 120.200 0.011 0.000 2.458 212 E HA 0.339 4.689 4.350 0.000 0.000 0.278 212 E C -0.274 176.336 176.600 0.016 0.000 1.004 212 E CA -0.313 56.096 56.400 0.016 0.000 0.823 212 E CB 2.142 31.854 29.700 0.020 0.000 1.396 212 E HN -0.257 nan 8.360 nan 0.000 0.463 213 S N -0.656 115.058 115.700 0.024 0.000 2.593 213 S HA 0.216 4.686 4.470 0.000 0.000 0.235 213 S C -0.250 174.350 174.600 0.000 0.000 1.059 213 S CA -0.200 58.008 58.200 0.014 0.000 0.953 213 S CB 0.902 64.114 63.200 0.021 0.000 0.897 213 S HN 0.504 nan 8.310 nan 0.000 0.507 214 C N 1.636 120.945 119.300 0.015 0.000 2.994 214 C HA 0.791 5.251 4.460 0.000 0.000 0.305 214 C C -1.980 172.997 174.990 -0.020 0.000 1.251 214 C CA -0.874 58.117 59.018 -0.046 0.000 1.478 214 C CB 1.391 29.091 27.740 -0.066 0.000 1.922 214 C HN 0.425 nan 8.230 nan 0.000 0.472 215 L N 4.242 125.405 121.223 -0.101 0.000 2.349 215 L HA 0.630 4.970 4.340 0.000 0.000 0.278 215 L C -1.630 175.184 176.870 -0.094 0.000 0.996 215 L CA -0.071 54.758 54.840 -0.018 0.000 0.825 215 L CB 0.814 42.879 42.059 0.010 0.000 1.243 215 L HN 0.689 nan 8.230 nan 0.000 0.412 216 Y N 5.579 125.912 120.300 0.055 0.000 2.328 216 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 216 Y C -0.147 175.799 175.900 0.075 0.000 1.008 216 Y CA -0.157 57.988 58.100 0.074 0.000 1.129 216 Y CB 1.491 39.996 38.460 0.075 0.000 1.185 216 Y HN 0.542 nan 8.280 nan 0.000 0.476 217 L N 1.276 122.641 121.223 0.236 0.000 2.183 217 L HA 0.803 5.143 4.340 0.000 0.000 0.253 217 L C 0.773 177.795 176.870 0.255 0.000 1.048 217 L CA -0.934 54.022 54.840 0.193 0.000 0.890 217 L CB 1.553 43.710 42.059 0.163 0.000 1.476 217 L HN 0.708 nan 8.230 nan 0.000 0.455 218 G N -1.064 107.873 108.800 0.229 0.000 2.882 218 G HA2 0.075 4.035 3.960 0.000 0.000 0.164 218 G HA3 0.075 4.035 3.960 0.000 0.000 0.164 218 G C -0.366 174.728 174.900 0.323 0.000 1.429 218 G CA -0.418 44.857 45.100 0.291 0.000 1.059 218 G HN 0.493 nan 8.290 nan 0.000 0.581 219 N N 0.617 119.421 118.700 0.173 0.000 2.434 219 N HA 0.025 4.765 4.740 0.000 0.000 0.268 219 N C 1.243 176.840 175.510 0.146 0.000 1.256 219 N CA 0.121 53.253 53.050 0.136 0.000 0.914 219 N CB 0.675 39.003 38.487 -0.264 0.000 1.088 219 N HN 0.284 nan 8.380 nan 0.000 0.478 220 M N 1.567 121.279 119.600 0.187 0.000 2.618 220 M HA -0.016 4.464 4.480 0.000 0.000 0.240 220 M C 0.194 176.533 176.300 0.065 0.000 1.123 220 M CA 0.366 55.734 55.300 0.114 0.000 1.060 220 M CB 0.217 32.860 32.600 0.071 0.000 1.535 220 M HN 0.333 nan 8.290 nan 0.000 0.507 221 D N 0.042 120.480 120.400 0.064 0.000 2.333 221 D HA 0.019 4.660 4.640 0.000 0.000 0.208 221 D C 0.716 177.028 176.300 0.020 0.000 0.984 221 D CA 0.355 54.375 54.000 0.033 0.000 0.873 221 D CB 0.183 41.004 40.800 0.034 0.000 0.935 221 D HN 0.085 nan 8.370 nan 0.000 0.521 222 S N 0.523 116.233 115.700 0.018 0.000 2.626 222 S HA -0.007 4.463 4.470 0.000 0.000 0.303 222 S C 0.138 174.729 174.600 -0.016 0.000 1.256 222 S CA -0.080 58.116 58.200 -0.006 0.000 1.069 222 S CB -0.085 63.115 63.200 0.000 0.000 0.807 222 S HN 0.084 nan 8.310 nan 0.000 0.500 223 L N 6.707 127.896 121.223 -0.056 0.000 2.275 223 L HA 0.601 4.942 4.340 0.000 0.000 0.288 223 L C 0.544 177.287 176.870 -0.211 0.000 1.046 223 L CA -0.775 54.007 54.840 -0.096 0.000 0.805 223 L CB 0.888 42.907 42.059 -0.066 0.000 1.193 223 L HN 0.572 nan 8.230 nan 0.000 0.426 224 R N 1.322 121.568 120.500 -0.422 0.000 2.854 224 R HA 0.386 4.727 4.340 0.000 0.000 0.271 224 R C -1.223 174.755 176.300 -0.537 0.000 0.994 224 R CA -0.909 54.767 56.100 -0.707 0.000 0.945 224 R CB 1.948 31.248 30.300 -1.667 0.000 1.194 224 R HN 0.439 nan 8.270 nan 0.000 0.476 225 D N 1.399 121.587 120.400 -0.353 0.000 2.472 225 D HA 0.206 4.847 4.640 0.000 0.000 0.234 225 D C -0.843 175.505 176.300 0.079 0.000 1.088 225 D CA -0.252 53.728 54.000 -0.033 0.000 0.882 225 D CB 0.529 41.372 40.800 0.071 0.000 1.037 225 D HN 0.270 nan 8.370 nan 0.000 0.520 226 W N 3.203 124.655 121.300 0.254 0.000 2.417 226 W HA 0.585 5.245 4.660 0.000 0.000 0.315 226 W C 0.421 177.047 176.519 0.178 0.000 1.045 226 W CA -1.001 56.460 57.345 0.194 0.000 1.221 226 W CB 1.919 31.472 29.460 0.154 0.000 1.309 226 W HN 0.335 nan 8.180 nan 0.000 0.453 227 G N 0.901 109.901 108.800 0.332 0.000 2.788 227 G HA2 0.414 4.375 3.960 0.000 0.000 0.293 227 G HA3 0.414 4.375 3.960 0.000 0.000 0.293 227 G C -1.855 172.988 174.900 -0.096 0.000 1.305 227 G CA -0.788 44.407 45.100 0.158 0.000 1.005 227 G HN 0.496 nan 8.290 nan 0.000 0.496 228 H N -0.366 118.603 119.070 -0.168 0.000 2.488 228 H HA 0.516 5.072 4.556 0.000 0.000 0.322 228 H C 1.338 176.503 175.328 -0.271 0.000 1.078 228 H CA 0.161 56.102 56.048 -0.178 0.000 1.260 228 H CB 1.773 31.477 29.762 -0.097 0.000 1.425 228 H HN 0.513 nan 8.280 nan 0.000 0.471 229 A N 4.802 127.413 122.820 -0.349 0.000 1.958 229 A HA -0.254 4.066 4.320 0.000 0.000 0.221 229 A C 2.098 179.666 177.584 -0.026 0.000 1.178 229 A CA 1.880 53.864 52.037 -0.088 0.000 0.642 229 A CB -0.374 18.579 19.000 -0.079 0.000 0.816 229 A HN 0.859 nan 8.150 nan 0.000 0.453 230 K N -0.794 119.638 120.400 0.055 0.000 2.097 230 K HA -0.147 4.173 4.320 0.000 0.000 0.206 230 K C 1.448 178.060 176.600 0.020 0.000 1.049 230 K CA 1.386 57.606 56.287 -0.111 0.000 0.933 230 K CB -0.228 32.120 32.500 -0.253 0.000 0.717 230 K HN 0.460 nan 8.250 nan 0.000 0.442 231 D N -0.038 120.480 120.400 0.196 0.000 2.144 231 D HA -0.119 4.521 4.640 0.000 0.000 0.200 231 D C 1.841 178.449 176.300 0.513 0.000 0.978 231 D CA 1.192 55.431 54.000 0.399 0.000 0.833 231 D CB -0.144 40.987 40.800 0.551 0.000 0.961 231 D HN 0.336 nan 8.370 nan 0.000 0.470 232 Y N 0.799 121.139 120.300 0.067 0.000 2.263 232 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 232 Y C 2.545 178.261 175.900 -0.306 0.000 1.130 232 Y CA 0.402 58.394 58.100 -0.180 0.000 1.179 232 Y CB -0.029 38.261 38.460 -0.283 0.000 0.998 232 Y HN -0.116 nan 8.280 nan 0.000 0.532 233 V N -0.851 119.003 119.914 -0.100 0.000 2.759 233 V HA -0.224 3.896 4.120 0.000 0.000 0.256 233 V C 1.977 177.758 176.094 -0.522 0.000 1.080 233 V CA 1.908 64.034 62.300 -0.290 0.000 1.101 233 V CB -0.556 31.125 31.823 -0.237 0.000 0.698 233 V HN 0.296 nan 8.190 nan 0.000 0.477 234 K N -0.019 120.067 120.400 -0.522 0.000 2.057 234 K HA -0.172 4.148 4.320 0.000 0.000 0.206 234 K C 2.187 178.658 176.600 -0.215 0.000 1.050 234 K CA 1.935 57.865 56.287 -0.595 0.000 0.935 234 K CB -0.254 32.114 32.500 -0.219 0.000 0.715 234 K HN 0.489 nan 8.250 nan 0.000 0.439 235 M N 1.640 120.998 119.600 -0.403 0.000 2.159 235 M HA -0.168 4.312 4.480 0.000 0.000 0.263 235 M C 1.801 177.834 176.300 -0.446 0.000 1.063 235 M CA 1.667 56.555 55.300 -0.687 0.000 1.110 235 M CB -0.152 31.503 32.600 -1.575 0.000 1.374 235 M HN 0.164 nan 8.290 nan 0.000 0.411 236 Q N -1.399 118.127 119.800 -0.457 0.000 2.061 236 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 236 Q C 1.945 177.806 176.000 -0.233 0.000 0.984 236 Q CA 2.200 57.654 55.803 -0.582 0.000 0.846 236 Q CB -0.692 27.550 28.738 -0.825 0.000 0.902 236 Q HN 0.813 nan 8.270 nan 0.000 0.421 237 W N 1.078 122.218 121.300 -0.267 0.000 2.381 237 W HA -0.142 4.519 4.660 0.000 0.000 0.301 237 W C 1.842 178.396 176.519 0.059 0.000 1.205 237 W CA 1.330 58.680 57.345 0.009 0.000 1.285 237 W CB -0.164 29.313 29.460 0.028 0.000 1.133 237 W HN 0.019 nan 8.180 nan 0.000 0.521 238 M N 0.148 119.674 119.600 -0.125 0.000 2.149 238 M HA -0.275 4.205 4.480 0.000 0.000 0.261 238 M C 2.180 178.308 176.300 -0.287 0.000 1.064 238 M CA 1.962 57.048 55.300 -0.357 0.000 1.102 238 M CB -0.621 31.924 32.600 -0.092 0.000 1.369 238 M HN 0.011 nan 8.290 nan 0.000 0.408 239 M N -0.336 119.159 119.600 -0.175 0.000 2.530 239 M HA -0.149 4.331 4.480 0.000 0.000 0.261 239 M C 1.158 177.536 176.300 0.129 0.000 1.067 239 M CA 1.001 56.299 55.300 -0.004 0.000 1.071 239 M CB -0.168 32.495 32.600 0.106 0.000 1.405 239 M HN 0.310 nan 8.290 nan 0.000 0.478 240 L N -0.843 120.351 121.223 -0.048 0.000 2.728 240 L HA 0.060 4.400 4.340 0.000 0.000 0.238 240 L C 1.292 177.983 176.870 -0.298 0.000 1.143 240 L CA -0.155 54.606 54.840 -0.131 0.000 0.937 240 L CB 0.012 41.957 42.059 -0.191 0.000 1.225 240 L HN 0.207 nan 8.230 nan 0.000 0.507 241 Q N -0.580 119.046 119.800 -0.290 0.000 2.282 241 Q HA 0.181 4.521 4.340 0.000 0.000 0.206 241 Q C 0.472 176.416 176.000 -0.093 0.000 0.878 241 Q CA 0.170 55.800 55.803 -0.288 0.000 0.944 241 Q CB 0.433 28.866 28.738 -0.509 0.000 1.100 241 Q HN 0.362 nan 8.270 nan 0.000 0.509 242 Q N 0.487 120.323 119.800 0.059 0.000 2.308 242 Q HA 0.139 4.479 4.340 0.000 0.000 0.207 242 Q C 1.007 177.143 176.000 0.226 0.000 1.035 242 Q CA 0.073 55.963 55.803 0.146 0.000 1.008 242 Q CB 0.586 29.438 28.738 0.190 0.000 1.168 242 Q HN 0.197 nan 8.270 nan 0.000 0.565 243 E N -0.099 120.201 120.200 0.166 0.000 2.230 243 E HA -0.039 4.311 4.350 0.000 0.000 0.192 243 E C -0.124 176.579 176.600 0.170 0.000 0.987 243 E CA 0.502 56.994 56.400 0.154 0.000 0.841 243 E CB 0.544 30.294 29.700 0.083 0.000 0.783 243 E HN 0.290 nan 8.360 nan 0.000 0.481 244 Q N 0.294 120.149 119.800 0.091 0.000 2.389 244 Q HA 0.328 4.668 4.340 0.000 0.000 0.277 244 Q C -2.579 173.215 176.000 -0.344 0.000 1.082 244 Q CA -2.281 53.462 55.803 -0.100 0.000 0.810 244 Q CB 1.958 30.654 28.738 -0.069 0.000 1.374 244 Q HN -0.004 nan 8.270 nan 0.000 0.422 245 P HA 0.274 nan 4.420 nan 0.000 0.275 245 P C -0.766 176.352 177.300 -0.303 0.000 1.227 245 P CA -0.068 62.571 63.100 -0.769 0.000 0.781 245 P CB 1.490 32.666 31.700 -0.874 0.000 0.906 246 E N 1.171 121.280 120.200 -0.151 0.000 2.372 246 E HA 0.238 4.588 4.350 0.000 0.000 0.279 246 E C -1.188 175.290 176.600 -0.204 0.000 0.946 246 E CA -0.697 55.582 56.400 -0.202 0.000 0.769 246 E CB 1.788 31.340 29.700 -0.247 0.000 1.230 246 E HN 0.429 nan 8.360 nan 0.000 0.442 247 D N 1.301 121.499 120.400 -0.337 0.000 2.264 247 D HA 0.458 5.098 4.640 0.000 0.000 0.249 247 D C -0.783 175.262 176.300 -0.425 0.000 1.070 247 D CA 0.385 54.262 54.000 -0.206 0.000 0.912 247 D CB 0.634 41.356 40.800 -0.129 0.000 1.193 247 D HN 0.186 nan 8.370 nan 0.000 0.427 248 F N -0.277 119.719 119.950 0.077 0.000 2.608 248 F HA 0.235 4.762 4.527 -0.000 0.000 0.309 248 F C -0.115 175.751 175.800 0.111 0.000 1.103 248 F CA -1.103 56.943 58.000 0.077 0.000 0.954 248 F CB 1.499 40.513 39.000 0.023 0.000 1.267 248 F HN -0.068 nan 8.300 nan 0.000 0.444 249 V N 4.179 124.298 119.914 0.342 0.000 2.583 249 V HA 0.317 4.437 4.120 0.000 0.000 0.287 249 V C -0.018 176.188 176.094 0.187 0.000 1.051 249 V CA -0.225 62.269 62.300 0.323 0.000 1.010 249 V CB 1.173 33.169 31.823 0.287 0.000 0.988 249 V HN 0.465 nan 8.190 nan 0.000 0.478 250 I N 5.277 125.920 120.570 0.122 0.000 2.420 250 I HA 0.749 4.920 4.170 0.000 0.000 0.282 250 I C 0.101 176.139 176.117 -0.132 0.000 1.019 250 I CA -0.089 61.060 61.300 -0.253 0.000 1.130 250 I CB 1.234 38.914 38.000 -0.533 0.000 1.262 250 I HN 0.731 nan 8.210 nan 0.000 0.454 251 A N 3.691 126.497 122.820 -0.023 0.000 2.515 251 A HA 0.671 4.991 4.320 0.000 0.000 0.299 251 A C 0.390 178.135 177.584 0.269 0.000 1.179 251 A CA 0.105 52.237 52.037 0.158 0.000 0.656 251 A CB 1.263 20.139 19.000 -0.208 0.000 1.306 251 A HN 0.599 nan 8.150 nan 0.000 0.459 252 T N -3.764 110.945 114.554 0.258 0.000 3.034 252 T HA 0.444 4.794 4.350 0.000 0.000 0.248 252 T C 1.552 176.290 174.700 0.063 0.000 1.040 252 T CA 1.402 63.615 62.100 0.188 0.000 1.107 252 T CB 0.126 69.144 68.868 0.250 0.000 0.932 252 T HN 2.711 nan 8.240 nan 0.000 0.474 253 G N 0.818 109.625 108.800 0.011 0.000 2.148 253 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 253 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 253 G C -0.003 174.885 174.900 -0.021 0.000 0.981 253 G CA 0.116 45.187 45.100 -0.048 0.000 0.670 253 G HN 0.817 nan 8.290 nan 0.000 0.528 254 V N 0.682 120.617 119.914 0.034 0.000 2.555 254 V HA 0.566 4.686 4.120 0.000 0.000 0.302 254 V C 0.280 176.401 176.094 0.045 0.000 1.038 254 V CA -0.730 61.586 62.300 0.027 0.000 0.887 254 V CB 1.814 33.695 31.823 0.096 0.000 0.991 254 V HN 0.401 nan 8.190 nan 0.000 0.434 255 Q N 2.711 122.469 119.800 -0.071 0.000 2.235 255 Q HA 0.668 5.008 4.340 0.000 0.000 0.256 255 Q C -1.783 174.124 176.000 -0.156 0.000 0.951 255 Q CA -0.519 55.245 55.803 -0.065 0.000 0.890 255 Q CB 2.404 31.088 28.738 -0.091 0.000 1.279 255 Q HN 0.689 nan 8.270 nan 0.000 0.444 256 Y N -0.530 119.798 120.300 0.046 0.000 2.534 256 Y HA 0.240 4.790 4.550 0.000 0.000 0.345 256 Y C -0.152 175.834 175.900 0.143 0.000 1.031 256 Y CA -0.808 57.397 58.100 0.175 0.000 1.022 256 Y CB 2.209 40.919 38.460 0.418 0.000 1.292 256 Y HN 0.697 nan 8.280 nan 0.000 0.459 257 S N -0.147 115.761 115.700 0.347 0.000 2.632 257 S HA 0.334 4.804 4.470 0.000 0.000 0.271 257 S C 0.696 175.547 174.600 0.419 0.000 1.260 257 S CA -0.671 57.676 58.200 0.244 0.000 1.010 257 S CB 1.397 64.675 63.200 0.129 0.000 0.965 257 S HN 0.494 nan 8.310 nan 0.000 0.534 258 V N 1.920 122.041 119.914 0.346 0.000 2.332 258 V HA -0.181 3.939 4.120 0.000 0.000 0.248 258 V C 2.920 179.201 176.094 0.312 0.000 1.055 258 V CA 2.363 64.911 62.300 0.413 0.000 1.038 258 V CB -1.043 30.931 31.823 0.252 0.000 0.651 258 V HN 0.981 nan 8.190 nan 0.000 0.450 259 R N -0.382 120.212 120.500 0.157 0.000 2.091 259 R HA -0.228 4.112 4.340 0.000 0.000 0.238 259 R C 2.360 178.712 176.300 0.086 0.000 1.136 259 R CA 1.975 58.076 56.100 0.002 0.000 0.959 259 R CB -0.191 29.949 30.300 -0.268 0.000 0.856 259 R HN 0.609 nan 8.270 nan 0.000 0.437 260 Q N -0.853 119.053 119.800 0.177 0.000 2.119 260 Q HA -0.175 4.166 4.340 0.000 0.000 0.201 260 Q C 1.861 177.980 176.000 0.198 0.000 0.972 260 Q CA 1.563 57.493 55.803 0.211 0.000 0.847 260 Q CB -0.129 28.809 28.738 0.333 0.000 0.903 260 Q HN 0.334 nan 8.270 nan 0.000 0.433 261 F N 0.375 120.403 119.950 0.129 0.000 2.134 261 F HA -0.236 4.291 4.527 0.000 0.000 0.299 261 F C 1.992 177.780 175.800 -0.019 0.000 1.097 261 F CA 0.992 58.972 58.000 -0.034 0.000 1.264 261 F CB 0.022 38.914 39.000 -0.181 0.000 1.001 261 F HN -0.176 nan 8.300 nan 0.000 0.479 262 V N 0.446 120.529 119.914 0.281 0.000 2.295 262 V HA -0.300 3.820 4.120 0.000 0.000 0.246 262 V C 2.184 178.359 176.094 0.136 0.000 1.049 262 V CA 2.326 64.760 62.300 0.223 0.000 1.024 262 V CB -0.695 31.301 31.823 0.288 0.000 0.648 262 V HN 0.340 nan 8.190 nan 0.000 0.447 263 E N -0.451 119.853 120.200 0.173 0.000 2.058 263 E HA -0.283 4.067 4.350 0.000 0.000 0.194 263 E C 2.239 178.848 176.600 0.016 0.000 0.997 263 E CA 1.699 58.183 56.400 0.140 0.000 0.801 263 E CB -0.262 29.543 29.700 0.175 0.000 0.746 263 E HN 0.506 nan 8.360 nan 0.000 0.450 264 M N 0.357 119.916 119.600 -0.069 0.000 2.086 264 M HA -0.188 4.292 4.480 0.000 0.000 0.261 264 M C 2.499 178.676 176.300 -0.206 0.000 1.067 264 M CA 1.539 56.737 55.300 -0.170 0.000 1.116 264 M CB -0.246 32.167 32.600 -0.312 0.000 1.348 264 M HN 0.160 nan 8.290 nan 0.000 0.407 265 A N 0.135 122.799 122.820 -0.260 0.000 1.877 265 A HA -0.092 4.228 4.320 0.000 0.000 0.216 265 A C 2.303 179.833 177.584 -0.090 0.000 1.186 265 A CA 1.959 53.877 52.037 -0.200 0.000 0.620 265 A CB -0.994 17.917 19.000 -0.148 0.000 0.822 265 A HN 0.527 nan 8.150 nan 0.000 0.443 266 A N -0.159 122.634 122.820 -0.045 0.000 1.902 266 A HA 0.161 4.481 4.320 0.000 0.000 0.217 266 A C 2.476 180.038 177.584 -0.036 0.000 1.181 266 A CA 2.037 54.059 52.037 -0.025 0.000 0.623 266 A CB -1.002 17.996 19.000 -0.002 0.000 0.818 266 A HN 1.121 nan 8.150 nan 0.000 0.443 267 A N -1.204 121.592 122.820 -0.040 0.000 2.019 267 A HA -0.168 4.152 4.320 0.000 0.000 0.219 267 A C 2.003 179.557 177.584 -0.051 0.000 1.164 267 A CA 1.532 53.545 52.037 -0.040 0.000 0.644 267 A CB -0.401 18.578 19.000 -0.035 0.000 0.805 267 A HN 0.500 nan 8.150 nan 0.000 0.449 268 Q N -0.636 119.124 119.800 -0.066 0.000 2.291 268 Q HA 0.025 4.366 4.340 0.000 0.000 0.205 268 Q C 1.274 177.245 176.000 -0.048 0.000 0.970 268 Q CA 0.877 56.642 55.803 -0.064 0.000 0.876 268 Q CB -0.146 28.543 28.738 -0.080 0.000 0.935 268 Q HN 0.713 nan 8.270 nan 0.000 0.455 269 L N -0.975 120.222 121.223 -0.043 0.000 2.769 269 L HA 0.260 4.600 4.340 0.000 0.000 0.240 269 L C 0.813 177.660 176.870 -0.038 0.000 1.163 269 L CA 0.194 55.014 54.840 -0.034 0.000 0.962 269 L CB 0.264 42.308 42.059 -0.026 0.000 1.258 269 L HN 0.229 nan 8.230 nan 0.000 0.513 270 G N 1.188 109.962 108.800 -0.043 0.000 2.143 270 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 270 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 270 G C 0.118 174.992 174.900 -0.043 0.000 0.991 270 G CA -0.095 44.976 45.100 -0.048 0.000 0.689 270 G HN 0.328 nan 8.290 nan 0.000 0.522 271 I N 0.680 121.228 120.570 -0.037 0.000 2.321 271 I HA 0.360 4.530 4.170 0.000 0.000 0.291 271 I C 0.477 176.574 176.117 -0.033 0.000 0.998 271 I CA -0.668 60.610 61.300 -0.037 0.000 1.227 271 I CB 1.587 39.565 38.000 -0.037 0.000 1.368 271 I HN 0.062 nan 8.210 nan 0.000 0.466 272 K N 7.515 127.895 120.400 -0.035 0.000 2.183 272 K HA 0.627 4.948 4.320 0.000 0.000 0.274 272 K C -1.254 175.316 176.600 -0.051 0.000 1.009 272 K CA -0.506 55.766 56.287 -0.025 0.000 0.888 272 K CB 1.108 33.597 32.500 -0.019 0.000 1.078 272 K HN 0.578 nan 8.250 nan 0.000 0.459 273 L N 3.561 124.754 121.223 -0.050 0.000 2.330 273 L HA 0.575 4.915 4.340 0.000 0.000 0.271 273 L C -0.048 176.723 176.870 -0.164 0.000 1.013 273 L CA -1.050 53.691 54.840 -0.166 0.000 0.816 273 L CB 1.880 43.777 42.059 -0.270 0.000 1.287 273 L HN 0.636 nan 8.230 nan 0.000 0.435 274 R N 1.190 121.512 120.500 -0.297 0.000 2.599 274 R HA 0.562 4.902 4.340 0.000 0.000 0.295 274 R C -1.811 174.262 176.300 -0.379 0.000 0.963 274 R CA -0.539 55.458 56.100 -0.173 0.000 0.883 274 R CB 1.464 31.706 30.300 -0.096 0.000 1.171 274 R HN 0.341 nan 8.270 nan 0.000 0.450 275 F N 2.143 122.102 119.950 0.015 0.000 2.426 275 F HA 0.338 4.865 4.527 0.000 0.000 0.348 275 F C 0.189 175.997 175.800 0.014 0.000 1.124 275 F CA -0.475 57.535 58.000 0.017 0.000 1.008 275 F CB 1.806 40.824 39.000 0.030 0.000 1.139 275 F HN 0.403 nan 8.300 nan 0.000 0.452 276 E N 2.734 123.011 120.200 0.128 0.000 2.210 276 E HA 0.636 4.986 4.350 0.000 0.000 0.266 276 E C -0.109 176.538 176.600 0.079 0.000 0.883 276 E CA -0.517 55.931 56.400 0.080 0.000 0.761 276 E CB 1.869 31.584 29.700 0.026 0.000 1.156 276 E HN 0.878 nan 8.360 nan 0.000 0.412 277 G N 1.675 110.513 108.800 0.064 0.000 2.663 277 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 277 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 277 G C -0.644 174.287 174.900 0.052 0.000 1.288 277 G CA -0.306 44.820 45.100 0.044 0.000 0.836 277 G HN 0.635 nan 8.290 nan 0.000 0.584 278 T N -0.579 113.989 114.554 0.023 0.000 2.906 278 T HA 0.835 5.185 4.350 0.000 0.000 0.295 278 T C 1.367 176.049 174.700 -0.030 0.000 1.075 278 T CA 1.677 63.792 62.100 0.025 0.000 1.005 278 T CB 1.044 69.931 68.868 0.032 0.000 1.136 278 T HN 2.802 nan 8.240 nan 0.000 0.498 279 G N 1.635 110.427 108.800 -0.014 0.000 2.596 279 G HA2 -0.299 3.661 3.960 0.000 0.000 0.295 279 G HA3 -0.299 3.661 3.960 0.000 0.000 0.295 279 G C 1.221 175.769 174.900 -0.586 0.000 1.240 279 G CA 1.415 46.380 45.100 -0.226 0.000 0.985 279 G HN 1.811 nan 8.290 nan 0.000 0.555 280 V N -1.629 117.714 119.914 -0.952 0.000 3.026 280 V HA 0.076 4.196 4.120 0.000 0.000 0.265 280 V C 2.066 178.015 176.094 -0.243 0.000 1.121 280 V CA 2.770 64.675 62.300 -0.659 0.000 1.142 280 V CB -0.352 31.174 31.823 -0.495 0.000 0.730 280 V HN 0.563 nan 8.190 nan 0.000 0.503 281 E N 0.740 120.834 120.200 -0.177 0.000 2.442 281 E HA 0.097 4.447 4.350 0.000 0.000 0.195 281 E C 0.939 177.527 176.600 -0.019 0.000 1.030 281 E CA 0.003 56.362 56.400 -0.068 0.000 0.869 281 E CB 0.140 29.811 29.700 -0.049 0.000 0.857 281 E HN 0.873 nan 8.360 nan 0.000 0.505 282 E N 1.724 121.919 120.200 -0.009 0.000 2.452 282 E HA -0.012 4.338 4.350 0.000 0.000 0.261 282 E C -0.538 176.118 176.600 0.094 0.000 0.987 282 E CA 0.588 57.032 56.400 0.073 0.000 0.926 282 E CB 0.442 30.210 29.700 0.113 0.000 0.934 282 E HN -0.153 nan 8.360 nan 0.000 0.452 283 K N 2.158 122.624 120.400 0.110 0.000 2.469 283 K HA 0.431 4.751 4.320 0.000 0.000 0.254 283 K C -0.776 175.801 176.600 -0.039 0.000 0.939 283 K CA -0.918 55.391 56.287 0.038 0.000 0.812 283 K CB 2.172 34.661 32.500 -0.019 0.000 1.301 283 K HN 0.556 nan 8.250 nan 0.000 0.433 284 G N 2.824 111.518 108.800 -0.177 0.000 2.347 284 G HA2 0.461 4.421 3.960 0.000 0.000 0.314 284 G HA3 0.461 4.421 3.960 0.000 0.000 0.314 284 G C -0.312 174.372 174.900 -0.358 0.000 1.126 284 G CA -0.431 44.340 45.100 -0.548 0.000 0.929 284 G HN 0.292 nan 8.290 nan 0.000 0.441 285 I N 2.490 122.845 120.570 -0.359 0.000 2.412 285 I HA 0.237 4.408 4.170 0.000 0.000 0.296 285 I C 0.270 176.270 176.117 -0.195 0.000 0.987 285 I CA -1.152 60.022 61.300 -0.210 0.000 1.180 285 I CB 1.650 39.563 38.000 -0.144 0.000 1.340 285 I HN 0.036 nan 8.210 nan 0.000 0.455 286 V N 6.819 126.654 119.914 -0.132 0.000 2.439 286 V HA 0.064 4.184 4.120 0.000 0.000 0.271 286 V C 1.196 177.242 176.094 -0.079 0.000 1.040 286 V CA 0.036 62.274 62.300 -0.103 0.000 1.002 286 V CB 1.365 33.143 31.823 -0.075 0.000 1.000 286 V HN 0.647 nan 8.190 nan 0.000 0.477 287 V N 4.098 123.967 119.914 -0.073 0.000 2.300 287 V HA 0.048 4.168 4.120 0.000 0.000 0.241 287 V C 0.955 177.025 176.094 -0.039 0.000 1.034 287 V CA 1.600 63.869 62.300 -0.051 0.000 1.021 287 V CB 0.396 32.193 31.823 -0.042 0.000 0.662 287 V HN 0.941 nan 8.190 nan 0.000 0.458 288 S N -1.657 114.020 115.700 -0.038 0.000 2.607 288 S HA 0.745 5.216 4.470 0.000 0.000 0.273 288 S C -1.276 173.302 174.600 -0.038 0.000 1.148 288 S CA -0.646 57.534 58.200 -0.034 0.000 0.833 288 S CB 2.380 65.562 63.200 -0.028 0.000 1.130 288 S HN -0.039 nan 8.310 nan 0.000 0.470 289 V N 1.568 121.459 119.914 -0.038 0.000 2.525 289 V HA 0.650 4.770 4.120 0.000 0.000 0.299 289 V C -0.520 175.539 176.094 -0.059 0.000 1.034 289 V CA -0.330 61.943 62.300 -0.044 0.000 0.863 289 V CB 1.724 33.524 31.823 -0.038 0.000 0.999 289 V HN 1.074 nan 8.190 nan 0.000 0.423 290 T N 3.123 117.634 114.554 -0.071 0.000 2.856 290 T HA 0.830 5.180 4.350 0.000 0.000 0.283 290 T C 0.294 174.908 174.700 -0.144 0.000 1.008 290 T CA 0.389 62.429 62.100 -0.100 0.000 0.997 290 T CB 1.604 70.425 68.868 -0.078 0.000 0.992 290 T HN 1.572 nan 8.240 nan 0.000 0.454 291 G N 1.462 110.111 108.800 -0.252 0.000 2.698 291 G HA2 -0.142 3.818 3.960 0.000 0.000 0.225 291 G HA3 -0.142 3.818 3.960 0.000 0.000 0.225 291 G C -0.412 174.207 174.900 -0.469 0.000 1.345 291 G CA -0.616 44.262 45.100 -0.370 0.000 0.871 291 G HN 0.841 nan 8.290 nan 0.000 0.540 292 H N 0.044 119.107 119.070 -0.012 0.000 2.512 292 H HA 0.267 4.823 4.556 0.000 0.000 0.276 292 H C 0.516 175.838 175.328 -0.011 0.000 1.126 292 H CA 0.275 56.316 56.048 -0.011 0.000 1.060 292 H CB 0.751 30.506 29.762 -0.010 0.000 1.646 292 H HN 0.436 nan 8.280 nan 0.000 0.571 293 D N 0.481 120.909 120.400 0.047 0.000 2.379 293 D HA 0.143 4.783 4.640 0.000 0.000 0.208 293 D C 1.059 177.369 176.300 0.017 0.000 1.065 293 D CA 0.192 54.210 54.000 0.031 0.000 0.848 293 D CB 0.847 41.653 40.800 0.010 0.000 0.949 293 D HN 0.247 nan 8.370 nan 0.000 0.509 294 A N 1.726 124.552 122.820 0.010 0.000 3.219 294 A HA 0.299 4.619 4.320 0.000 0.000 0.314 294 A C -1.459 176.131 177.584 0.011 0.000 1.081 294 A CA -0.819 51.220 52.037 0.003 0.000 0.995 294 A CB 0.522 19.514 19.000 -0.014 0.000 1.067 294 A HN -0.095 nan 8.150 nan 0.000 0.533 295 P HA -0.107 nan 4.420 nan 0.000 0.218 295 P C 1.339 178.648 177.300 0.015 0.000 1.149 295 P CA 1.699 64.815 63.100 0.027 0.000 0.817 295 P CB 0.049 31.768 31.700 0.032 0.000 0.785 296 G N -0.361 108.446 108.800 0.011 0.000 3.124 296 G HA2 0.210 4.170 3.960 0.000 0.000 0.212 296 G HA3 0.210 4.170 3.960 0.000 0.000 0.212 296 G C 0.213 175.112 174.900 -0.001 0.000 1.181 296 G CA 0.073 45.176 45.100 0.006 0.000 0.803 296 G HN 0.198 nan 8.290 nan 0.000 0.529 297 V N 0.134 120.045 119.914 -0.005 0.000 2.735 297 V HA 0.612 4.732 4.120 0.000 0.000 0.310 297 V C -0.355 175.730 176.094 -0.015 0.000 1.061 297 V CA -0.935 61.357 62.300 -0.014 0.000 0.913 297 V CB 2.277 34.087 31.823 -0.021 0.000 1.005 297 V HN 0.468 nan 8.190 nan 0.000 0.428 298 K N 3.447 123.835 120.400 -0.020 0.000 2.512 298 K HA 0.724 5.044 4.320 0.000 0.000 0.263 298 K C -3.240 173.344 176.600 -0.027 0.000 0.966 298 K CA -2.188 54.087 56.287 -0.020 0.000 0.851 298 K CB 2.344 34.836 32.500 -0.013 0.000 1.395 298 K HN 0.269 nan 8.250 nan 0.000 0.440 299 P HA -0.018 nan 4.420 nan 0.000 0.265 299 P C 0.554 177.835 177.300 -0.032 0.000 1.187 299 P CA 1.762 64.843 63.100 -0.031 0.000 0.766 299 P CB 0.573 32.257 31.700 -0.025 0.000 0.820 300 G N 1.893 110.670 108.800 -0.040 0.000 2.284 300 G HA2 -0.206 3.754 3.960 0.000 0.000 0.230 300 G HA3 -0.206 3.754 3.960 0.000 0.000 0.230 300 G C -0.091 174.782 174.900 -0.045 0.000 1.021 300 G CA -0.211 44.866 45.100 -0.038 0.000 0.619 300 G HN 0.528 nan 8.290 nan 0.000 0.510 301 D N 0.868 121.240 120.400 -0.046 0.000 2.488 301 D HA 0.387 5.027 4.640 0.000 0.000 0.238 301 D C 0.594 176.852 176.300 -0.070 0.000 1.138 301 D CA 0.319 54.290 54.000 -0.049 0.000 0.873 301 D CB 1.467 42.241 40.800 -0.043 0.000 1.183 301 D HN 0.299 nan 8.370 nan 0.000 0.458 302 V N 4.097 123.971 119.914 -0.067 0.000 2.334 302 V HA 0.172 4.292 4.120 0.000 0.000 0.267 302 V C 1.273 177.309 176.094 -0.098 0.000 1.040 302 V CA -0.354 61.892 62.300 -0.090 0.000 0.866 302 V CB 0.582 32.361 31.823 -0.074 0.000 1.019 302 V HN 0.503 nan 8.190 nan 0.000 0.468 303 I N 1.333 121.834 120.570 -0.116 0.000 4.227 303 I HA 0.512 4.682 4.170 0.000 0.000 0.334 303 I C -0.017 176.024 176.117 -0.127 0.000 1.341 303 I CA 0.386 61.622 61.300 -0.105 0.000 1.123 303 I CB 0.670 38.625 38.000 -0.075 0.000 1.097 303 I HN 0.315 nan 8.210 nan 0.000 0.399 304 I N 2.172 122.657 120.570 -0.142 0.000 2.498 304 I HA 0.818 4.988 4.170 0.000 0.000 0.290 304 I C -0.148 175.878 176.117 -0.151 0.000 1.032 304 I CA -0.562 60.671 61.300 -0.112 0.000 1.073 304 I CB 1.862 39.874 38.000 0.020 0.000 1.251 304 I HN 0.208 nan 8.210 nan 0.000 0.426 305 A N 4.615 127.280 122.820 -0.257 0.000 2.593 305 A HA 0.919 5.239 4.320 0.000 0.000 0.290 305 A C -1.562 175.993 177.584 -0.049 0.000 1.126 305 A CA -0.678 51.223 52.037 -0.227 0.000 0.695 305 A CB 1.525 20.248 19.000 -0.462 0.000 1.290 305 A HN 0.320 nan 8.150 nan 0.000 0.414 306 V N 1.497 121.481 119.914 0.117 0.000 2.472 306 V HA 0.392 4.513 4.120 0.000 0.000 0.290 306 V C -0.706 175.614 176.094 0.377 0.000 1.037 306 V CA -0.371 62.074 62.300 0.240 0.000 0.908 306 V CB 1.656 33.559 31.823 0.132 0.000 0.985 306 V HN 0.869 nan 8.190 nan 0.000 0.454 307 D N 6.879 127.528 120.400 0.415 0.000 2.359 307 D HA 0.299 4.939 4.640 0.000 0.000 0.230 307 D C -1.212 175.238 176.300 0.248 0.000 1.118 307 D CA -2.187 51.999 54.000 0.310 0.000 0.844 307 D CB 2.019 43.008 40.800 0.314 0.000 1.059 307 D HN 0.217 nan 8.370 nan 0.000 0.493 308 P HA -0.191 nan 4.420 nan 0.000 0.217 308 P C 1.032 178.381 177.300 0.080 0.000 1.148 308 P CA 0.889 64.058 63.100 0.115 0.000 0.828 308 P CB 0.346 32.071 31.700 0.041 0.000 0.783 309 R N -1.186 119.304 120.500 -0.018 0.000 2.159 309 R HA -0.122 4.218 4.340 0.000 0.000 0.237 309 R C 1.605 177.644 176.300 -0.435 0.000 1.131 309 R CA 1.372 57.316 56.100 -0.259 0.000 0.982 309 R CB -0.650 29.401 30.300 -0.415 0.000 0.868 309 R HN 0.373 nan 8.270 nan 0.000 0.453 310 Y N -1.673 118.692 120.300 0.109 0.000 2.481 310 Y HA 0.177 4.727 4.550 0.000 0.000 0.247 310 Y C 0.173 176.153 175.900 0.134 0.000 1.151 310 Y CA -0.976 57.185 58.100 0.101 0.000 1.238 310 Y CB 0.370 38.882 38.460 0.086 0.000 1.179 310 Y HN -0.107 nan 8.280 nan 0.000 0.524 311 F N 2.461 122.490 119.950 0.131 0.000 2.443 311 F HA 0.607 5.134 4.527 0.000 0.000 0.353 311 F C 0.264 176.104 175.800 0.066 0.000 1.101 311 F CA -0.514 57.548 58.000 0.104 0.000 1.226 311 F CB 0.382 39.433 39.000 0.086 0.000 1.140 311 F HN -0.025 nan 8.300 nan 0.000 0.557 312 R N 5.720 125.788 120.500 -0.720 0.000 2.572 312 R HA 0.386 4.726 4.340 0.000 0.000 0.273 312 R C -3.108 172.855 176.300 -0.560 0.000 1.168 312 R CA -1.141 54.681 56.100 -0.463 0.000 1.021 312 R CB -0.148 30.047 30.300 -0.175 0.000 1.249 312 R HN 0.529 nan 8.270 nan 0.000 0.423 313 P HA 0.319 nan 4.420 nan 0.000 0.220 313 P C -0.252 176.968 177.300 -0.135 0.000 1.806 313 P CA 0.109 63.056 63.100 -0.255 0.000 0.976 313 P CB 0.647 32.281 31.700 -0.110 0.000 1.952 314 A N 1.028 123.768 122.820 -0.134 0.000 2.376 314 A HA 0.481 4.801 4.320 0.000 0.000 0.298 314 A C 0.971 178.519 177.584 -0.060 0.000 1.271 314 A CA 0.314 52.303 52.037 -0.081 0.000 0.926 314 A CB -0.813 18.144 19.000 -0.071 0.000 1.141 314 A HN 0.565 nan 8.150 nan 0.000 0.539 318 T N -0.226 114.324 114.554 -0.007 0.000 0.546 318 T HA -0.058 4.292 4.350 0.000 0.000 0.773 318 T C -0.286 174.433 174.700 0.032 0.000 0.992 318 T CA 0.131 62.230 62.100 -0.002 0.000 4.074 318 T CB -0.778 68.078 68.868 -0.020 0.000 2.301 318 T HN 0.744 nan 8.240 nan 0.000 0.398 319 L N 3.240 124.504 121.223 0.067 0.000 2.276 319 L HA 0.796 5.136 4.340 0.000 0.000 0.286 319 L C -0.208 176.771 176.870 0.182 0.000 1.061 319 L CA -0.658 54.294 54.840 0.186 0.000 0.807 319 L CB 1.255 43.455 42.059 0.235 0.000 1.177 319 L HN 0.611 nan 8.230 nan 0.000 0.429 320 L N 3.511 124.825 121.223 0.153 0.000 2.580 320 L HA 0.623 4.963 4.340 0.000 0.000 0.266 320 L C -0.231 176.450 176.870 -0.315 0.000 0.955 320 L CA 0.033 54.841 54.840 -0.054 0.000 0.886 320 L CB 1.752 43.772 42.059 -0.065 0.000 1.263 320 L HN 0.475 nan 8.230 nan 0.000 0.406 321 G N 1.671 109.969 108.800 -0.837 0.000 2.448 321 G HA2 0.406 4.366 3.960 0.000 0.000 0.285 321 G HA3 0.406 4.366 3.960 0.000 0.000 0.285 321 G C -1.109 173.524 174.900 -0.444 0.000 1.176 321 G CA -0.282 44.140 45.100 -1.131 0.000 0.852 321 G HN 0.622 nan 8.290 nan 0.000 0.530 322 D N 1.413 121.654 120.400 -0.265 0.000 2.472 322 D HA 0.291 4.931 4.640 0.000 0.000 0.234 322 D C -1.629 174.663 176.300 -0.013 0.000 1.088 322 D CA -2.180 51.759 54.000 -0.101 0.000 0.882 322 D CB 1.812 42.577 40.800 -0.058 0.000 1.037 322 D HN 0.122 nan 8.370 nan 0.000 0.520 323 P HA 0.065 nan 4.420 nan 0.000 0.255 323 P C 0.860 178.274 177.300 0.190 0.000 1.427 323 P CA -0.073 63.118 63.100 0.151 0.000 0.863 323 P CB 0.336 32.167 31.700 0.218 0.000 1.444 324 T N 0.313 114.949 114.554 0.137 0.000 2.684 324 T HA -0.180 4.170 4.350 0.000 0.000 0.267 324 T C 1.779 176.606 174.700 0.212 0.000 1.036 324 T CA 1.524 63.720 62.100 0.160 0.000 1.148 324 T CB -0.288 68.641 68.868 0.102 0.000 0.863 324 T HN 0.277 nan 8.240 nan 0.000 0.436 325 K N 0.952 121.483 120.400 0.218 0.000 2.063 325 K HA -0.081 4.239 4.320 0.000 0.000 0.208 325 K C 2.514 179.370 176.600 0.426 0.000 1.048 325 K CA 1.275 57.730 56.287 0.280 0.000 0.928 325 K CB -0.341 32.302 32.500 0.238 0.000 0.713 325 K HN 0.289 nan 8.250 nan 0.000 0.442 326 A N 0.525 123.609 122.820 0.439 0.000 1.908 326 A HA -0.241 4.079 4.320 0.000 0.000 0.218 326 A C 1.988 179.707 177.584 0.225 0.000 1.181 326 A CA 2.064 54.228 52.037 0.211 0.000 0.627 326 A CB -0.924 18.223 19.000 0.245 0.000 0.818 326 A HN 0.596 nan 8.150 nan 0.000 0.445 327 H N -0.157 119.017 119.070 0.173 0.000 2.326 327 H HA -0.025 4.531 4.556 0.000 0.000 0.301 327 H C 1.942 177.323 175.328 0.088 0.000 1.081 327 H CA 1.983 58.091 56.048 0.101 0.000 1.334 327 H CB -0.164 29.628 29.762 0.049 0.000 1.385 327 H HN 0.615 nan 8.280 nan 0.000 0.504 328 E N 0.081 120.286 120.200 0.009 0.000 2.051 328 E HA -0.141 4.209 4.350 0.000 0.000 0.192 328 E C 2.087 178.683 176.600 -0.008 0.000 0.991 328 E CA 1.192 57.558 56.400 -0.057 0.000 0.799 328 E CB 0.087 29.811 29.700 0.040 0.000 0.748 328 E HN 0.458 nan 8.360 nan 0.000 0.449 329 K N -0.274 120.188 120.400 0.104 0.000 2.166 329 K HA -0.005 4.315 4.320 0.000 0.000 0.201 329 K C 1.566 178.207 176.600 0.068 0.000 1.052 329 K CA 0.459 56.824 56.287 0.130 0.000 0.969 329 K CB 0.320 33.001 32.500 0.302 0.000 0.761 329 K HN -0.023 nan 8.250 nan 0.000 0.459 330 L N -1.299 119.932 121.223 0.013 0.000 2.575 330 L HA 0.258 4.598 4.340 0.000 0.000 0.228 330 L C 1.102 177.990 176.870 0.030 0.000 1.075 330 L CA 0.950 55.776 54.840 -0.025 0.000 0.867 330 L CB 0.555 42.510 42.059 -0.174 0.000 1.097 330 L HN 0.380 nan 8.230 nan 0.000 0.485 331 G N -1.442 107.375 108.800 0.029 0.000 2.141 331 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 331 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 331 G C -0.015 174.999 174.900 0.189 0.000 0.982 331 G CA 0.163 45.293 45.100 0.050 0.000 0.662 331 G HN 0.241 nan 8.290 nan 0.000 0.527 332 W N 1.666 122.995 121.300 0.047 0.000 2.272 332 W HA 0.676 5.337 4.660 0.000 0.000 0.318 332 W C 0.229 176.798 176.519 0.084 0.000 1.255 332 W CA -0.143 57.224 57.345 0.036 0.000 1.200 332 W CB 0.588 30.004 29.460 -0.073 0.000 1.170 332 W HN 0.119 nan 8.180 nan 0.000 0.549 333 K N 6.562 126.289 120.400 -1.121 0.000 2.542 333 K HA 0.290 4.610 4.320 0.000 0.000 0.259 333 K C -2.592 173.218 176.600 -1.317 0.000 0.932 333 K CA -1.898 53.700 56.287 -1.149 0.000 0.820 333 K CB 2.164 34.342 32.500 -0.537 0.000 1.345 333 K HN 0.171 nan 8.250 nan 0.000 0.432 334 P HA 0.050 nan 4.420 nan 0.000 0.271 334 P C -0.601 176.555 177.300 -0.239 0.000 1.220 334 P CA 0.215 63.062 63.100 -0.421 0.000 0.768 334 P CB 0.876 32.522 31.700 -0.090 0.000 0.848 335 E N 1.736 121.861 120.200 -0.125 0.000 2.307 335 E HA 0.116 4.467 4.350 0.000 0.000 0.195 335 E C 0.563 177.126 176.600 -0.062 0.000 0.975 335 E CA 0.092 56.437 56.400 -0.093 0.000 0.878 335 E CB 0.160 29.820 29.700 -0.066 0.000 0.845 335 E HN 0.472 nan 8.360 nan 0.000 0.488 336 I N 2.398 122.940 120.570 -0.047 0.000 2.428 336 I HA 0.051 4.222 4.170 0.000 0.000 0.289 336 I C 0.764 176.881 176.117 -0.001 0.000 1.019 336 I CA -0.485 60.778 61.300 -0.061 0.000 1.351 336 I CB 1.242 39.147 38.000 -0.159 0.000 1.412 336 I HN -0.008 nan 8.210 nan 0.000 0.513 337 T N 2.863 117.412 114.554 -0.008 0.000 2.874 337 T HA 0.214 4.564 4.350 0.000 0.000 0.281 337 T C 0.845 175.552 174.700 0.012 0.000 0.994 337 T CA -0.761 61.349 62.100 0.017 0.000 1.015 337 T CB 1.440 70.310 68.868 0.004 0.000 1.028 337 T HN 0.497 nan 8.240 nan 0.000 0.523 338 L N 0.709 121.932 121.223 -0.000 0.000 2.046 338 L HA 0.074 4.414 4.340 0.000 0.000 0.208 338 L C 2.864 179.637 176.870 -0.162 0.000 1.077 338 L CA 1.772 56.560 54.840 -0.086 0.000 0.747 338 L CB -0.790 41.109 42.059 -0.267 0.000 0.896 338 L HN 0.854 nan 8.230 nan 0.000 0.432 339 R N -0.494 119.918 120.500 -0.146 0.000 2.081 339 R HA -0.162 4.178 4.340 0.000 0.000 0.235 339 R C 2.150 178.382 176.300 -0.114 0.000 1.131 339 R CA 1.759 57.767 56.100 -0.152 0.000 0.960 339 R CB -0.182 30.059 30.300 -0.099 0.000 0.856 339 R HN 0.545 nan 8.270 nan 0.000 0.436 340 E N 0.171 120.330 120.200 -0.069 0.000 2.110 340 E HA -0.249 4.101 4.350 0.000 0.000 0.193 340 E C 1.989 178.571 176.600 -0.031 0.000 0.988 340 E CA 1.481 57.849 56.400 -0.052 0.000 0.804 340 E CB -0.145 29.525 29.700 -0.050 0.000 0.745 340 E HN 0.385 nan 8.360 nan 0.000 0.458 341 M N 0.769 120.369 119.600 0.000 0.000 2.086 341 M HA -0.176 4.304 4.480 0.000 0.000 0.261 341 M C 2.212 178.483 176.300 -0.047 0.000 1.067 341 M CA 1.414 56.753 55.300 0.064 0.000 1.116 341 M CB 0.050 32.701 32.600 0.085 0.000 1.348 341 M HN -0.011 nan 8.290 nan 0.000 0.407 342 V N -0.294 119.520 119.914 -0.166 0.000 2.343 342 V HA -0.254 3.866 4.120 0.000 0.000 0.247 342 V C 2.511 178.504 176.094 -0.168 0.000 1.051 342 V CA 2.091 64.225 62.300 -0.275 0.000 1.036 342 V CB -0.907 30.602 31.823 -0.522 0.000 0.654 342 V HN 0.655 nan 8.190 nan 0.000 0.451 343 S N -0.696 114.928 115.700 -0.127 0.000 2.368 343 S HA -0.273 4.197 4.470 0.000 0.000 0.225 343 S C 2.097 176.668 174.600 -0.049 0.000 1.030 343 S CA 2.071 60.221 58.200 -0.084 0.000 0.999 343 S CB -0.247 62.911 63.200 -0.069 0.000 0.844 343 S HN 0.728 nan 8.310 nan 0.000 0.459 344 E N -0.122 120.062 120.200 -0.026 0.000 2.072 344 E HA -0.127 4.223 4.350 0.000 0.000 0.191 344 E C 2.143 178.746 176.600 0.005 0.000 0.985 344 E CA 1.242 57.647 56.400 0.007 0.000 0.801 344 E CB -0.157 29.575 29.700 0.053 0.000 0.750 344 E HN 0.594 nan 8.360 nan 0.000 0.452 345 M N -0.110 119.485 119.600 -0.008 0.000 2.132 345 M HA -0.145 4.335 4.480 0.000 0.000 0.263 345 M C 2.326 178.618 176.300 -0.013 0.000 1.065 345 M CA 0.933 56.228 55.300 -0.008 0.000 1.122 345 M CB 0.014 32.608 32.600 -0.009 0.000 1.365 345 M HN 0.049 nan 8.290 nan 0.000 0.411 346 V N 0.480 120.374 119.914 -0.034 0.000 2.343 346 V HA -0.264 3.856 4.120 0.000 0.000 0.247 346 V C 2.636 178.719 176.094 -0.019 0.000 1.051 346 V CA 2.045 64.327 62.300 -0.031 0.000 1.036 346 V CB -1.191 30.597 31.823 -0.057 0.000 0.654 346 V HN 0.524 nan 8.190 nan 0.000 0.451 347 A N 0.247 123.055 122.820 -0.019 0.000 1.902 347 A HA -0.289 4.031 4.320 0.000 0.000 0.217 347 A C 2.223 179.804 177.584 -0.005 0.000 1.181 347 A CA 2.128 54.157 52.037 -0.012 0.000 0.623 347 A CB -0.809 18.183 19.000 -0.012 0.000 0.818 347 A HN 0.638 nan 8.150 nan 0.000 0.443 348 N N -0.346 118.353 118.700 -0.001 0.000 2.142 348 N HA -0.170 4.570 4.740 0.000 0.000 0.186 348 N C 0.843 176.355 175.510 0.004 0.000 1.023 348 N CA 1.625 54.676 53.050 0.002 0.000 0.852 348 N CB -0.230 38.261 38.487 0.006 0.000 0.998 348 N HN 0.365 nan 8.380 nan 0.000 0.424 349 D N 0.870 121.273 120.400 0.005 0.000 2.183 349 D HA -0.096 4.544 4.640 0.000 0.000 0.203 349 D C 1.973 178.283 176.300 0.016 0.000 0.969 349 D CA 0.220 54.228 54.000 0.012 0.000 0.842 349 D CB -0.128 40.679 40.800 0.013 0.000 0.957 349 D HN 0.266 nan 8.370 nan 0.000 0.484 350 L N 1.314 122.542 121.223 0.008 0.000 2.056 350 L HA -0.105 4.235 4.340 0.000 0.000 0.207 350 L C 2.073 178.949 176.870 0.009 0.000 1.078 350 L CA 1.738 56.583 54.840 0.009 0.000 0.749 350 L CB -0.389 41.670 42.059 0.001 0.000 0.901 350 L HN -0.069 nan 8.230 nan 0.000 0.433 351 E N -0.462 119.740 120.200 0.002 0.000 2.051 351 E HA -0.258 4.092 4.350 0.000 0.000 0.192 351 E C 2.069 178.666 176.600 -0.005 0.000 0.991 351 E CA 1.235 57.632 56.400 -0.005 0.000 0.799 351 E CB -0.177 29.517 29.700 -0.010 0.000 0.748 351 E HN 0.633 nan 8.360 nan 0.000 0.449 352 A N 1.268 124.096 122.820 0.012 0.000 1.902 352 A HA -0.105 4.215 4.320 0.000 0.000 0.217 352 A C 2.412 180.045 177.584 0.081 0.000 1.181 352 A CA 1.874 53.932 52.037 0.035 0.000 0.623 352 A CB -0.826 18.207 19.000 0.056 0.000 0.818 352 A HN 0.420 nan 8.150 nan 0.000 0.443 353 A N 1.082 123.951 122.820 0.082 0.000 1.865 353 A HA -0.225 4.095 4.320 0.000 0.000 0.217 353 A C 2.036 179.671 177.584 0.086 0.000 1.191 353 A CA 2.025 54.129 52.037 0.111 0.000 0.623 353 A CB -0.637 18.400 19.000 0.062 0.000 0.826 353 A HN 0.678 nan 8.150 nan 0.000 0.444 354 K N -0.072 120.344 120.400 0.027 0.000 2.442 354 K HA -0.067 4.253 4.320 0.000 0.000 0.198 354 K C 1.455 178.026 176.600 -0.048 0.000 1.044 354 K CA 1.334 57.622 56.287 0.002 0.000 0.948 354 K CB -0.184 32.313 32.500 -0.005 0.000 0.762 354 K HN 0.383 nan 8.250 nan 0.000 0.472 355 K N 0.444 120.771 120.400 -0.123 0.000 2.442 355 K HA -0.082 4.238 4.320 0.000 0.000 0.198 355 K C 0.741 177.103 176.600 -0.397 0.000 1.042 355 K CA 1.026 57.146 56.287 -0.278 0.000 0.958 355 K CB -0.017 32.247 32.500 -0.394 0.000 0.766 355 K HN 0.450 nan 8.250 nan 0.000 0.474 356 H N -1.847 117.220 119.070 -0.005 0.000 3.046 356 H HA 0.209 4.765 4.556 0.000 0.000 0.262 356 H C 0.492 175.819 175.328 -0.003 0.000 1.044 356 H CA -0.385 55.660 56.048 -0.004 0.000 1.209 356 H CB 0.826 30.586 29.762 -0.003 0.000 1.507 356 H HN -0.089 nan 8.280 nan 0.000 0.507 357 S N 0.000 115.754 115.700 0.091 0.000 2.498 357 S HA 0.000 4.470 4.470 0.000 0.000 0.327 357 S CA 0.000 58.233 58.200 0.055 0.000 1.107 357 S CB 0.000 63.221 63.200 0.035 0.000 0.593 357 S HN 0.000 nan 8.310 nan 0.000 0.517