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 17gs_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPAFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.055 177.300 -0.409 0.000 1.155 2 P CA 0.000 62.867 63.100 -0.389 0.000 0.800 2 P CB 0.000 31.353 31.700 -0.578 0.000 0.726 3 Y N 1.115 121.374 120.300 -0.068 0.000 2.409 3 Y HA 0.682 5.235 4.550 0.005 0.000 0.339 3 Y C 0.259 176.048 175.900 -0.184 0.000 1.033 3 Y CA -0.584 57.380 58.100 -0.227 0.000 1.094 3 Y CB 2.111 40.549 38.460 -0.038 0.000 1.210 3 Y HN -0.269 nan 8.280 nan 0.000 0.456 4 T N 2.669 117.074 114.554 -0.249 0.000 2.937 4 T HA 0.418 4.771 4.350 0.005 0.000 0.297 4 T C -1.179 173.438 174.700 -0.139 0.000 0.991 4 T CA -0.692 61.350 62.100 -0.097 0.000 0.990 4 T CB 1.044 69.853 68.868 -0.099 0.000 0.991 4 T HN 0.535 nan 8.240 nan 0.000 0.440 5 V N 3.350 123.337 119.914 0.122 0.000 2.398 5 V HA 0.801 4.924 4.120 0.005 0.000 0.286 5 V C -0.679 175.503 176.094 0.147 0.000 1.026 5 V CA -0.450 61.964 62.300 0.189 0.000 0.868 5 V CB 1.143 33.108 31.823 0.237 0.000 0.982 5 V HN 0.640 nan 8.190 nan 0.000 0.443 6 V N 8.046 128.022 119.914 0.103 0.000 2.347 6 V HA 0.631 4.754 4.120 0.005 0.000 0.280 6 V C -0.496 175.669 176.094 0.119 0.000 1.021 6 V CA -0.291 62.057 62.300 0.080 0.000 0.847 6 V CB 0.729 32.576 31.823 0.041 0.000 0.990 6 V HN 0.975 nan 8.190 nan 0.000 0.444 7 Y N 4.308 124.532 120.300 -0.127 0.000 2.750 7 Y HA 0.609 5.162 4.550 0.004 0.000 0.335 7 Y C -0.863 174.880 175.900 -0.261 0.000 1.252 7 Y CA -2.001 55.958 58.100 -0.234 0.000 1.064 7 Y CB 1.414 39.847 38.460 -0.046 0.000 1.321 7 Y HN 0.476 nan 8.280 nan 0.000 0.451 8 F N 3.975 123.515 119.950 -0.683 0.000 2.440 8 F HA 0.352 4.882 4.527 0.004 0.000 0.323 8 F C -1.583 174.018 175.800 -0.332 0.000 1.192 8 F CA -1.756 55.929 58.000 -0.524 0.000 1.252 8 F CB 0.129 38.719 39.000 -0.684 0.000 1.214 8 F HN 0.189 nan 8.300 nan 0.000 0.578 9 P HA 0.104 nan 4.420 nan 0.000 0.226 9 P C -0.959 176.357 177.300 0.027 0.000 1.783 9 P CA 0.351 63.477 63.100 0.042 0.000 0.980 9 P CB -0.301 31.424 31.700 0.042 0.000 1.967 10 V N -1.694 118.244 119.914 0.039 0.000 3.159 10 V HA 0.473 4.596 4.120 0.005 0.000 0.308 10 V C 1.341 177.561 176.094 0.209 0.000 1.190 10 V CA -1.202 61.139 62.300 0.069 0.000 1.037 10 V CB 2.382 34.223 31.823 0.031 0.000 1.060 10 V HN -0.071 nan 8.190 nan 0.000 0.437 11 R N 1.348 121.938 120.500 0.149 0.000 2.055 11 R HA 0.260 4.603 4.340 0.005 0.000 0.228 11 R C 1.752 178.223 176.300 0.285 0.000 1.143 11 R CA 1.312 57.514 56.100 0.170 0.000 0.945 11 R CB -0.809 29.502 30.300 0.019 0.000 0.841 11 R HN 1.371 nan 8.270 nan 0.000 0.429 12 G N 1.413 110.371 108.800 0.265 0.000 2.660 12 G HA2 -0.413 3.551 3.960 0.005 0.000 0.338 12 G HA3 -0.413 3.551 3.960 0.005 0.000 0.338 12 G C 0.493 175.508 174.900 0.192 0.000 1.336 12 G CA 0.970 46.255 45.100 0.309 0.000 0.990 12 G HN 0.410 nan 8.290 nan 0.000 0.537 13 R N -0.761 119.826 120.500 0.145 0.000 2.328 13 R HA 0.195 4.539 4.340 0.005 0.000 0.200 13 R C 1.731 177.894 176.300 -0.228 0.000 0.983 13 R CA 0.652 56.726 56.100 -0.043 0.000 1.062 13 R CB -0.413 29.866 30.300 -0.034 0.000 0.956 13 R HN 0.378 nan 8.270 nan 0.000 0.479 14 C N -1.171 117.972 119.300 -0.262 0.000 3.230 14 C HA 0.297 4.760 4.460 0.005 0.000 0.300 14 C C 2.439 177.392 174.990 -0.062 0.000 1.292 14 C CA -0.177 58.680 59.018 -0.267 0.000 1.707 14 C CB 0.137 27.651 27.740 -0.377 0.000 2.181 14 C HN 0.558 nan 8.230 nan 0.000 0.655 15 A N 1.402 124.255 122.820 0.054 0.000 1.865 15 A HA -0.056 4.268 4.320 0.005 0.000 0.217 15 A C 2.362 180.010 177.584 0.106 0.000 1.191 15 A CA 2.300 54.444 52.037 0.177 0.000 0.623 15 A CB -0.946 18.187 19.000 0.221 0.000 0.826 15 A HN 0.559 nan 8.150 nan 0.000 0.444 16 A N 0.147 122.984 122.820 0.028 0.000 1.902 16 A HA -0.032 4.291 4.320 0.005 0.000 0.217 16 A C 2.163 179.655 177.584 -0.153 0.000 1.181 16 A CA 1.838 53.873 52.037 -0.004 0.000 0.623 16 A CB -0.862 18.146 19.000 0.013 0.000 0.818 16 A HN 1.103 nan 8.150 nan 0.000 0.443 17 L N -2.149 118.929 121.223 -0.241 0.000 2.141 17 L HA 0.030 4.374 4.340 0.005 0.000 0.209 17 L C 2.191 178.720 176.870 -0.568 0.000 1.094 17 L CA 1.870 56.458 54.840 -0.421 0.000 0.763 17 L CB -0.591 41.185 42.059 -0.471 0.000 0.908 17 L HN 0.162 nan 8.230 nan 0.000 0.437 18 R N -0.096 120.133 120.500 -0.451 0.000 2.075 18 R HA 0.032 4.375 4.340 0.005 0.000 0.232 18 R C 2.298 178.126 176.300 -0.786 0.000 1.126 18 R CA 1.957 57.682 56.100 -0.625 0.000 0.963 18 R CB -0.479 29.803 30.300 -0.030 0.000 0.858 18 R HN 0.414 nan 8.270 nan 0.000 0.435 19 M N 0.471 119.803 119.600 -0.446 0.000 2.117 19 M HA -0.180 4.303 4.480 0.005 0.000 0.262 19 M C 2.379 178.275 176.300 -0.675 0.000 1.065 19 M CA 1.508 56.560 55.300 -0.413 0.000 1.114 19 M CB -0.368 32.216 32.600 -0.027 0.000 1.361 19 M HN 0.227 nan 8.290 nan 0.000 0.408 20 L N 0.727 121.389 121.223 -0.935 0.000 1.994 20 L HA -0.233 4.111 4.340 0.005 0.000 0.208 20 L C 2.299 178.686 176.870 -0.804 0.000 1.071 20 L CA 1.482 55.509 54.840 -1.354 0.000 0.745 20 L CB -0.227 41.212 42.059 -1.033 0.000 0.892 20 L HN 0.262 nan 8.230 nan 0.000 0.431 21 L N -0.312 120.465 121.223 -0.743 0.000 2.012 21 L HA -0.228 4.115 4.340 0.005 0.000 0.210 21 L C 2.857 179.539 176.870 -0.313 0.000 1.073 21 L CA 1.294 55.786 54.840 -0.579 0.000 0.748 21 L CB -0.895 40.581 42.059 -0.972 0.000 0.891 21 L HN 0.390 nan 8.230 nan 0.000 0.431 22 A N -0.063 122.507 122.820 -0.417 0.000 1.858 22 A HA -0.308 4.015 4.320 0.005 0.000 0.216 22 A C 1.986 179.507 177.584 -0.105 0.000 1.190 22 A CA 2.259 54.201 52.037 -0.158 0.000 0.617 22 A CB -0.775 17.883 19.000 -0.570 0.000 0.827 22 A HN 0.437 nan 8.150 nan 0.000 0.443 23 D N -1.097 119.194 120.400 -0.182 0.000 2.178 23 D HA -0.116 4.527 4.640 0.005 0.000 0.201 23 D C 1.738 178.024 176.300 -0.023 0.000 0.980 23 D CA 1.027 55.001 54.000 -0.044 0.000 0.842 23 D CB -0.004 40.832 40.800 0.059 0.000 0.948 23 D HN 0.316 nan 8.370 nan 0.000 0.472 24 Q N -0.595 119.152 119.800 -0.089 0.000 2.365 24 Q HA 0.196 4.539 4.340 0.005 0.000 0.203 24 Q C 1.221 177.226 176.000 0.008 0.000 0.929 24 Q CA 0.648 56.428 55.803 -0.039 0.000 0.948 24 Q CB 0.487 29.175 28.738 -0.084 0.000 1.043 24 Q HN 0.381 nan 8.270 nan 0.000 0.505 25 G N 1.432 110.248 108.800 0.028 0.000 2.198 25 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 25 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 25 G C 0.063 175.026 174.900 0.106 0.000 1.025 25 G CA 0.143 45.283 45.100 0.066 0.000 0.769 25 G HN 0.202 nan 8.290 nan 0.000 0.507 26 Q N -0.020 119.869 119.800 0.148 0.000 2.227 26 Q HA 0.628 4.971 4.340 0.005 0.000 0.245 26 Q C 0.239 176.470 176.000 0.385 0.000 0.926 26 Q CA -0.141 55.810 55.803 0.246 0.000 0.895 26 Q CB 1.628 30.531 28.738 0.274 0.000 1.230 26 Q HN 0.317 nan 8.270 nan 0.000 0.450 27 S N 1.264 117.169 115.700 0.342 0.000 2.549 27 S HA 0.751 5.224 4.470 0.005 0.000 0.297 27 S C -0.762 174.124 174.600 0.476 0.000 1.115 27 S CA -0.802 57.562 58.200 0.272 0.000 1.059 27 S CB 0.752 64.002 63.200 0.084 0.000 1.046 27 S HN 0.597 nan 8.310 nan 0.000 0.506 28 W N 1.040 122.396 121.300 0.094 0.000 3.146 28 W HA 0.749 5.412 4.660 0.005 0.000 0.319 28 W C -1.533 175.023 176.519 0.062 0.000 1.258 28 W CA -1.045 56.366 57.345 0.111 0.000 1.189 28 W CB 0.677 30.236 29.460 0.166 0.000 1.412 28 W HN 0.507 nan 8.180 nan 0.000 0.567 29 K N 1.797 122.311 120.400 0.190 0.000 2.206 29 K HA 0.385 4.708 4.320 0.005 0.000 0.264 29 K C -0.689 176.018 176.600 0.177 0.000 0.967 29 K CA -0.162 56.160 56.287 0.058 0.000 0.844 29 K CB 1.462 33.981 32.500 0.033 0.000 1.099 29 K HN 0.421 nan 8.250 nan 0.000 0.441 30 E N 3.199 123.468 120.200 0.116 0.000 2.174 30 E HA 0.152 4.506 4.350 0.005 0.000 0.282 30 E C -0.748 175.919 176.600 0.111 0.000 0.992 30 E CA -0.468 56.043 56.400 0.185 0.000 0.803 30 E CB 1.508 31.317 29.700 0.183 0.000 1.090 30 E HN 0.510 nan 8.360 nan 0.000 0.396 31 E N 2.541 122.807 120.200 0.109 0.000 2.121 31 E HA 0.216 4.569 4.350 0.005 0.000 0.255 31 E C -0.677 175.961 176.600 0.064 0.000 0.906 31 E CA -0.655 55.785 56.400 0.068 0.000 0.745 31 E CB 1.477 31.206 29.700 0.049 0.000 1.155 31 E HN 0.171 nan 8.360 nan 0.000 0.424 32 V N 3.448 123.397 119.914 0.058 0.000 2.508 32 V HA 0.134 4.257 4.120 0.005 0.000 0.281 32 V C 0.429 176.536 176.094 0.022 0.000 1.041 32 V CA -0.472 61.855 62.300 0.045 0.000 1.016 32 V CB 1.298 33.154 31.823 0.056 0.000 0.984 32 V HN 0.268 nan 8.190 nan 0.000 0.478 33 V N 5.054 124.948 119.914 -0.033 0.000 2.357 33 V HA 0.378 4.501 4.120 0.005 0.000 0.284 33 V C 0.566 176.713 176.094 0.089 0.000 1.018 33 V CA -0.461 61.827 62.300 -0.020 0.000 0.841 33 V CB 1.804 33.511 31.823 -0.194 0.000 0.991 33 V HN 1.052 nan 8.190 nan 0.000 0.437 34 T N 1.823 116.464 114.554 0.145 0.000 2.882 34 T HA 0.351 4.704 4.350 0.005 0.000 0.287 34 T C 1.262 176.122 174.700 0.265 0.000 1.014 34 T CA -0.529 61.675 62.100 0.173 0.000 1.049 34 T CB 1.613 70.548 68.868 0.112 0.000 1.001 34 T HN 0.165 nan 8.240 nan 0.000 0.525 35 V N 1.634 121.672 119.914 0.206 0.000 2.469 35 V HA -0.144 3.979 4.120 0.005 0.000 0.251 35 V C 2.632 178.858 176.094 0.220 0.000 1.064 35 V CA 2.037 64.459 62.300 0.204 0.000 1.066 35 V CB -1.159 30.700 31.823 0.060 0.000 0.667 35 V HN 0.872 nan 8.190 nan 0.000 0.461 36 E N 0.332 120.623 120.200 0.152 0.000 2.017 36 E HA -0.172 4.181 4.350 0.005 0.000 0.193 36 E C 2.354 179.037 176.600 0.139 0.000 0.997 36 E CA 2.009 58.478 56.400 0.116 0.000 0.804 36 E CB -0.852 28.895 29.700 0.079 0.000 0.757 36 E HN 0.552 nan 8.360 nan 0.000 0.448 37 T N 0.551 115.200 114.554 0.159 0.000 2.699 37 T HA -0.211 4.142 4.350 0.005 0.000 0.268 37 T C 1.340 176.168 174.700 0.214 0.000 1.036 37 T CA 1.281 63.475 62.100 0.156 0.000 1.147 37 T CB -0.446 68.515 68.868 0.154 0.000 0.862 37 T HN 0.378 nan 8.240 nan 0.000 0.446 38 W N 1.784 123.148 121.300 0.108 0.000 2.355 38 W HA -0.130 4.531 4.660 0.003 0.000 0.309 38 W C 1.955 178.532 176.519 0.097 0.000 1.206 38 W CA 1.101 58.531 57.345 0.142 0.000 1.284 38 W CB -0.206 29.448 29.460 0.323 0.000 1.145 38 W HN 0.361 nan 8.180 nan 0.000 0.502 39 Q N -0.015 119.882 119.800 0.162 0.000 2.437 39 Q HA -0.204 4.139 4.340 0.005 0.000 0.210 39 Q C 2.043 178.014 176.000 -0.048 0.000 0.972 39 Q CA 0.985 56.801 55.803 0.022 0.000 0.903 39 Q CB -0.294 28.492 28.738 0.079 0.000 0.967 39 Q HN 0.328 nan 8.270 nan 0.000 0.486 40 E N -0.102 120.077 120.200 -0.034 0.000 2.153 40 E HA -0.181 4.172 4.350 0.005 0.000 0.194 40 E C 1.292 177.829 176.600 -0.105 0.000 0.988 40 E CA 1.390 57.763 56.400 -0.046 0.000 0.811 40 E CB 0.103 29.794 29.700 -0.015 0.000 0.746 40 E HN 0.454 nan 8.360 nan 0.000 0.466 41 G N 0.001 108.681 108.800 -0.200 0.000 2.308 41 G HA2 -0.383 3.580 3.960 0.005 0.000 0.221 41 G HA3 -0.383 3.580 3.960 0.005 0.000 0.221 41 G C 1.340 176.100 174.900 -0.234 0.000 1.032 41 G CA 1.120 46.067 45.100 -0.255 0.000 0.623 41 G HN 0.477 nan 8.290 nan 0.000 0.506 42 S N 0.729 116.340 115.700 -0.147 0.000 2.370 42 S HA 0.079 4.552 4.470 0.005 0.000 0.226 42 S C 2.270 176.806 174.600 -0.108 0.000 1.033 42 S CA 1.502 59.640 58.200 -0.105 0.000 1.011 42 S CB -0.359 62.808 63.200 -0.055 0.000 0.852 42 S HN 0.653 nan 8.310 nan 0.000 0.457 43 L N 1.441 122.598 121.223 -0.110 0.000 1.994 43 L HA -0.120 4.223 4.340 0.005 0.000 0.208 43 L C 2.902 179.700 176.870 -0.120 0.000 1.071 43 L CA 2.037 56.856 54.840 -0.035 0.000 0.745 43 L CB -0.537 41.582 42.059 0.100 0.000 0.892 43 L HN 0.420 nan 8.230 nan 0.000 0.431 44 K N -0.182 119.912 120.400 -0.511 0.000 2.059 44 K HA -0.251 4.072 4.320 0.005 0.000 0.212 44 K C 1.896 178.362 176.600 -0.223 0.000 1.050 44 K CA 1.742 57.654 56.287 -0.626 0.000 0.927 44 K CB -0.146 31.730 32.500 -1.039 0.000 0.714 44 K HN 0.426 nan 8.250 nan 0.000 0.447 45 A N 0.604 123.304 122.820 -0.200 0.000 2.019 45 A HA -0.128 4.195 4.320 0.005 0.000 0.219 45 A C 1.963 179.499 177.584 -0.079 0.000 1.164 45 A CA 2.030 53.995 52.037 -0.119 0.000 0.644 45 A CB -0.433 18.503 19.000 -0.106 0.000 0.805 45 A HN 0.551 nan 8.150 nan 0.000 0.449 46 S N -2.014 113.655 115.700 -0.051 0.000 2.528 46 S HA 0.076 4.549 4.470 0.005 0.000 0.219 46 S C 0.576 175.174 174.600 -0.003 0.000 0.985 46 S CA 0.020 58.213 58.200 -0.011 0.000 0.914 46 S CB -0.939 62.278 63.200 0.027 0.000 0.776 46 S HN 0.418 nan 8.310 nan 0.000 0.526 47 C N 2.623 121.910 119.300 -0.022 0.000 2.514 47 C HA 0.388 4.851 4.460 0.005 0.000 0.392 47 C C 1.876 176.601 174.990 -0.441 0.000 1.294 47 C CA -0.760 58.161 59.018 -0.162 0.000 1.957 47 C CB 0.048 27.841 27.740 0.089 0.000 2.541 47 C HN 0.592 nan 8.230 nan 0.000 0.569 48 L N 3.554 124.189 121.223 -0.980 0.000 1.997 48 L HA -0.181 4.162 4.340 0.005 0.000 0.216 48 L C 1.341 177.811 176.870 -0.667 0.000 1.074 48 L CA 2.353 56.694 54.840 -0.831 0.000 0.763 48 L CB -0.540 40.880 42.059 -1.064 0.000 0.890 48 L HN 0.797 nan 8.230 nan 0.000 0.434 49 Y N -0.469 119.655 120.300 -0.293 0.000 2.607 49 Y HA 0.465 5.017 4.550 0.002 0.000 0.266 49 Y C 1.600 177.488 175.900 -0.020 0.000 1.178 49 Y CA -0.151 57.887 58.100 -0.102 0.000 1.226 49 Y CB -0.159 38.272 38.460 -0.048 0.000 1.144 49 Y HN 0.252 nan 8.280 nan 0.000 0.528 50 G N 0.610 109.451 108.800 0.069 0.000 2.198 50 G HA2 -0.254 3.709 3.960 0.005 0.000 0.260 50 G HA3 -0.254 3.709 3.960 0.005 0.000 0.260 50 G C -0.040 175.103 174.900 0.405 0.000 1.025 50 G CA 0.277 45.476 45.100 0.166 0.000 0.769 50 G HN 0.421 nan 8.290 nan 0.000 0.507 51 Q N -1.600 118.432 119.800 0.386 0.000 2.553 51 Q HA 0.777 5.120 4.340 0.005 0.000 0.293 51 Q C -0.273 175.914 176.000 0.311 0.000 1.038 51 Q CA -0.996 55.041 55.803 0.390 0.000 0.777 51 Q CB 1.937 30.836 28.738 0.268 0.000 1.487 51 Q HN 0.225 nan 8.270 nan 0.000 0.426 52 L N 1.299 122.610 121.223 0.145 0.000 2.304 52 L HA 0.635 4.978 4.340 0.005 0.000 0.268 52 L C -2.120 174.898 176.870 0.246 0.000 1.010 52 L CA -2.052 52.871 54.840 0.139 0.000 0.813 52 L CB 1.406 43.346 42.059 -0.197 0.000 1.315 52 L HN 0.465 nan 8.230 nan 0.000 0.445 53 P HA 0.247 nan 4.420 nan 0.000 0.272 53 P C -1.373 175.991 177.300 0.106 0.000 1.230 53 P CA -0.284 62.847 63.100 0.053 0.000 0.788 53 P CB 1.269 32.805 31.700 -0.274 0.000 0.949 54 A N 1.303 124.161 122.820 0.064 0.000 2.413 54 A HA 0.770 5.093 4.320 0.005 0.000 0.307 54 A C -1.569 176.018 177.584 0.004 0.000 1.087 54 A CA -0.552 51.440 52.037 -0.074 0.000 0.750 54 A CB 1.197 20.162 19.000 -0.059 0.000 1.296 54 A HN 0.520 nan 8.150 nan 0.000 0.423 55 F N 0.068 119.855 119.950 -0.272 0.000 2.581 55 F HA 0.563 5.092 4.527 0.004 0.000 0.311 55 F C -0.721 174.986 175.800 -0.155 0.000 1.113 55 F CA -0.155 57.741 58.000 -0.173 0.000 0.935 55 F CB 2.125 41.017 39.000 -0.181 0.000 1.232 55 F HN 0.618 nan 8.300 nan 0.000 0.445 56 Q N 3.895 123.313 119.800 -0.637 0.000 2.330 56 Q HA 0.294 4.637 4.340 0.005 0.000 0.269 56 Q C -1.830 173.893 176.000 -0.462 0.000 1.022 56 Q CA -0.882 54.676 55.803 -0.408 0.000 0.796 56 Q CB 2.216 30.807 28.738 -0.246 0.000 1.271 56 Q HN 0.466 nan 8.270 nan 0.000 0.450 57 D N 2.240 122.547 120.400 -0.156 0.000 2.464 57 D HA 0.400 5.043 4.640 0.005 0.000 0.243 57 D C 0.679 176.975 176.300 -0.006 0.000 1.104 57 D CA 0.651 54.689 54.000 0.063 0.000 0.883 57 D CB 0.636 41.659 40.800 0.373 0.000 1.050 57 D HN 0.714 nan 8.370 nan 0.000 0.524 58 G N 4.809 113.565 108.800 -0.073 0.000 2.565 58 G HA2 -0.331 3.633 3.960 0.005 0.000 0.295 58 G HA3 -0.331 3.633 3.960 0.005 0.000 0.295 58 G C 0.634 175.500 174.900 -0.056 0.000 1.165 58 G CA 0.589 45.652 45.100 -0.062 0.000 0.977 58 G HN 0.601 nan 8.290 nan 0.000 0.546 59 D N 0.699 121.077 120.400 -0.036 0.000 2.340 59 D HA 0.192 4.835 4.640 0.005 0.000 0.217 59 D C 1.082 177.361 176.300 -0.036 0.000 1.081 59 D CA -0.117 53.862 54.000 -0.035 0.000 0.842 59 D CB 0.006 40.792 40.800 -0.023 0.000 0.934 59 D HN 0.487 nan 8.370 nan 0.000 0.511 60 L N 1.578 122.779 121.223 -0.038 0.000 2.283 60 L HA 0.254 4.597 4.340 0.005 0.000 0.287 60 L C -0.757 176.064 176.870 -0.082 0.000 1.073 60 L CA 0.167 54.977 54.840 -0.050 0.000 0.822 60 L CB 0.903 42.933 42.059 -0.049 0.000 1.186 60 L HN -0.142 nan 8.230 nan 0.000 0.436 61 T N 5.753 120.253 114.554 -0.090 0.000 2.743 61 T HA 0.472 4.826 4.350 0.005 0.000 0.292 61 T C -0.298 174.276 174.700 -0.210 0.000 0.972 61 T CA -0.427 61.576 62.100 -0.162 0.000 0.967 61 T CB 1.267 70.048 68.868 -0.145 0.000 0.926 61 T HN 0.210 nan 8.240 nan 0.000 0.459 62 L N 3.587 124.660 121.223 -0.250 0.000 2.333 62 L HA 0.655 4.998 4.340 0.005 0.000 0.269 62 L C -0.820 175.817 176.870 -0.388 0.000 1.010 62 L CA -0.992 53.727 54.840 -0.202 0.000 0.818 62 L CB 1.223 43.229 42.059 -0.088 0.000 1.306 62 L HN 0.607 nan 8.230 nan 0.000 0.430 63 Y N 0.525 120.869 120.300 0.072 0.000 2.633 63 Y HA 0.646 5.201 4.550 0.008 0.000 0.339 63 Y C -0.517 175.439 175.900 0.093 0.000 1.045 63 Y CA -0.893 57.272 58.100 0.108 0.000 1.098 63 Y CB 1.369 39.932 38.460 0.171 0.000 1.296 63 Y HN 0.453 nan 8.280 nan 0.000 0.494 64 Q N 0.114 120.063 119.800 0.249 0.000 2.554 64 Q HA -0.130 4.213 4.340 0.005 0.000 0.224 64 Q C 0.872 176.867 176.000 -0.008 0.000 1.291 64 Q CA 0.558 56.426 55.803 0.107 0.000 0.526 64 Q CB -0.921 27.878 28.738 0.102 0.000 0.663 64 Q HN 1.006 nan 8.270 nan 0.000 0.319 65 S N 1.709 117.382 115.700 -0.045 0.000 2.374 65 S HA -0.270 4.203 4.470 0.005 0.000 0.227 65 S C 1.151 175.662 174.600 -0.149 0.000 1.037 65 S CA 1.997 60.122 58.200 -0.125 0.000 1.024 65 S CB -0.149 62.981 63.200 -0.115 0.000 0.861 65 S HN 0.670 nan 8.310 nan 0.000 0.456 66 N N 0.902 119.546 118.700 -0.094 0.000 2.331 66 N HA 0.014 4.757 4.740 0.005 0.000 0.180 66 N C 1.640 177.051 175.510 -0.166 0.000 1.019 66 N CA 1.407 54.392 53.050 -0.107 0.000 0.881 66 N CB -0.377 38.092 38.487 -0.031 0.000 0.972 66 N HN 0.428 nan 8.380 nan 0.000 0.435 67 T N 0.803 115.288 114.554 -0.116 0.000 2.777 67 T HA 0.025 4.378 4.350 0.005 0.000 0.266 67 T C 1.867 176.460 174.700 -0.179 0.000 1.040 67 T CA 0.693 62.731 62.100 -0.102 0.000 1.141 67 T CB -0.135 68.719 68.868 -0.023 0.000 0.868 67 T HN 0.167 nan 8.240 nan 0.000 0.444 68 I N 0.785 121.206 120.570 -0.249 0.000 2.179 68 I HA -0.145 4.028 4.170 0.005 0.000 0.242 68 I C 2.281 178.111 176.117 -0.479 0.000 1.088 68 I CA 1.212 62.255 61.300 -0.428 0.000 1.357 68 I CB -0.426 37.225 38.000 -0.581 0.000 1.051 68 I HN 0.190 nan 8.210 nan 0.000 0.409 69 L N 0.178 121.128 121.223 -0.455 0.000 2.017 69 L HA -0.212 4.131 4.340 0.005 0.000 0.208 69 L C 2.817 179.174 176.870 -0.855 0.000 1.073 69 L CA 1.512 56.027 54.840 -0.541 0.000 0.745 69 L CB -0.532 41.298 42.059 -0.382 0.000 0.894 69 L HN 0.180 nan 8.230 nan 0.000 0.432 70 R N -1.297 118.693 120.500 -0.849 0.000 2.092 70 R HA -0.200 4.143 4.340 0.005 0.000 0.231 70 R C 2.290 178.393 176.300 -0.329 0.000 1.119 70 R CA 1.378 56.972 56.100 -0.843 0.000 0.970 70 R CB -0.455 29.614 30.300 -0.384 0.000 0.864 70 R HN 0.389 nan 8.270 nan 0.000 0.440 71 H N 0.520 119.406 119.070 -0.307 0.000 2.353 71 H HA -0.074 4.486 4.556 0.006 0.000 0.300 71 H C 1.672 176.896 175.328 -0.173 0.000 1.090 71 H CA 1.349 57.294 56.048 -0.172 0.000 1.327 71 H CB 0.025 29.693 29.762 -0.156 0.000 1.383 71 H HN -0.021 nan 8.280 nan 0.000 0.508 72 L N 0.144 121.136 121.223 -0.384 0.000 2.093 72 L HA 0.024 4.367 4.340 0.005 0.000 0.208 72 L C 2.751 179.466 176.870 -0.257 0.000 1.085 72 L CA 1.828 56.433 54.840 -0.392 0.000 0.755 72 L CB -1.432 40.358 42.059 -0.448 0.000 0.904 72 L HN 0.566 nan 8.230 nan 0.000 0.435 73 G N -1.366 107.284 108.800 -0.251 0.000 2.422 73 G HA2 -0.289 3.674 3.960 0.005 0.000 0.218 73 G HA3 -0.289 3.674 3.960 0.005 0.000 0.218 73 G C 1.950 176.928 174.900 0.130 0.000 1.146 73 G CA 0.720 45.804 45.100 -0.027 0.000 0.769 73 G HN 0.273 nan 8.290 nan 0.000 0.547 74 R N 0.038 120.604 120.500 0.110 0.000 2.073 74 R HA -0.044 4.299 4.340 0.005 0.000 0.229 74 R C 2.977 179.264 176.300 -0.022 0.000 1.120 74 R CA 1.870 58.036 56.100 0.110 0.000 0.967 74 R CB -0.316 30.023 30.300 0.064 0.000 0.862 74 R HN 0.470 nan 8.270 nan 0.000 0.436 75 T N -1.853 112.614 114.554 -0.145 0.000 2.985 75 T HA -0.002 4.351 4.350 0.005 0.000 0.266 75 T C 1.324 175.993 174.700 -0.052 0.000 1.076 75 T CA 0.529 62.555 62.100 -0.123 0.000 1.135 75 T CB 0.146 68.880 68.868 -0.224 0.000 0.890 75 T HN 0.039 nan 8.240 nan 0.000 0.480 76 L N 1.073 122.264 121.223 -0.052 0.000 2.640 76 L HA 0.517 4.861 4.340 0.005 0.000 0.230 76 L C 1.666 178.540 176.870 0.005 0.000 1.123 76 L CA 0.326 55.154 54.840 -0.020 0.000 0.900 76 L CB -0.479 41.552 42.059 -0.045 0.000 1.146 76 L HN 0.600 nan 8.230 nan 0.000 0.484 77 G N 0.701 109.517 108.800 0.027 0.000 2.256 77 G HA2 -0.257 3.706 3.960 0.005 0.000 0.272 77 G HA3 -0.257 3.706 3.960 0.005 0.000 0.272 77 G C 0.297 175.232 174.900 0.058 0.000 1.076 77 G CA 0.341 45.469 45.100 0.047 0.000 0.882 77 G HN 0.318 nan 8.290 nan 0.000 0.497 78 L N -0.897 120.386 121.223 0.099 0.000 3.096 78 L HA 0.412 4.755 4.340 0.005 0.000 0.272 78 L C 0.288 177.260 176.870 0.169 0.000 1.311 78 L CA -0.627 54.265 54.840 0.086 0.000 0.943 78 L CB 0.340 42.458 42.059 0.099 0.000 1.348 78 L HN 0.184 nan 8.230 nan 0.000 0.562 79 Y N 1.162 121.512 120.300 0.082 0.000 2.666 79 Y HA 0.536 5.089 4.550 0.005 0.000 0.264 79 Y C 0.880 176.799 175.900 0.032 0.000 1.054 79 Y CA -0.539 57.633 58.100 0.121 0.000 1.121 79 Y CB 0.750 39.308 38.460 0.164 0.000 1.190 79 Y HN 0.340 nan 8.280 nan 0.000 0.587 80 G N 1.371 110.265 108.800 0.157 0.000 2.781 80 G HA2 -0.278 3.685 3.960 0.005 0.000 0.683 80 G HA3 -0.278 3.685 3.960 0.005 0.000 0.683 80 G C 0.619 175.556 174.900 0.062 0.000 1.390 80 G CA -0.141 45.011 45.100 0.088 0.000 0.850 80 G HN 0.458 nan 8.290 nan 0.000 0.557 81 K N -0.444 119.977 120.400 0.035 0.000 2.356 81 K HA 0.317 4.640 4.320 0.005 0.000 0.195 81 K C 0.533 177.142 176.600 0.016 0.000 1.037 81 K CA 1.444 57.745 56.287 0.023 0.000 1.014 81 K CB 0.244 32.755 32.500 0.018 0.000 0.815 81 K HN 0.869 nan 8.250 nan 0.000 0.507 82 D N -1.107 119.303 120.400 0.016 0.000 2.768 82 D HA 0.009 4.652 4.640 0.005 0.000 0.327 82 D C 0.344 176.643 176.300 -0.001 0.000 1.302 82 D CA -0.799 53.203 54.000 0.003 0.000 0.897 82 D CB 0.584 41.386 40.800 0.004 0.000 1.420 82 D HN -0.119 nan 8.370 nan 0.000 0.494 83 Q N -0.772 119.020 119.800 -0.012 0.000 2.124 83 Q HA -0.224 4.119 4.340 0.005 0.000 0.202 83 Q C 1.822 177.824 176.000 0.004 0.000 0.977 83 Q CA 1.756 57.549 55.803 -0.017 0.000 0.850 83 Q CB -0.038 28.688 28.738 -0.020 0.000 0.901 83 Q HN 0.595 nan 8.270 nan 0.000 0.429 84 Q N 0.944 120.749 119.800 0.008 0.000 2.061 84 Q HA -0.222 4.121 4.340 0.005 0.000 0.204 84 Q C 1.727 177.743 176.000 0.025 0.000 0.984 84 Q CA 1.473 57.285 55.803 0.014 0.000 0.846 84 Q CB 0.120 28.864 28.738 0.010 0.000 0.902 84 Q HN 0.386 nan 8.270 nan 0.000 0.421 85 E N -0.159 120.059 120.200 0.029 0.000 2.110 85 E HA -0.188 4.165 4.350 0.005 0.000 0.193 85 E C 1.942 178.588 176.600 0.076 0.000 0.988 85 E CA 0.780 57.204 56.400 0.040 0.000 0.804 85 E CB -0.134 29.587 29.700 0.036 0.000 0.745 85 E HN 0.487 nan 8.360 nan 0.000 0.458 86 A N 1.648 124.528 122.820 0.101 0.000 1.908 86 A HA -0.161 4.162 4.320 0.005 0.000 0.218 86 A C 2.407 180.113 177.584 0.203 0.000 1.181 86 A CA 1.795 53.956 52.037 0.207 0.000 0.627 86 A CB -0.594 18.416 19.000 0.017 0.000 0.818 86 A HN 0.298 nan 8.150 nan 0.000 0.445 87 A N -0.321 122.560 122.820 0.101 0.000 1.902 87 A HA -0.021 4.302 4.320 0.005 0.000 0.217 87 A C 2.163 179.790 177.584 0.072 0.000 1.181 87 A CA 1.471 53.559 52.037 0.085 0.000 0.623 87 A CB -0.580 18.448 19.000 0.046 0.000 0.818 87 A HN 0.478 nan 8.150 nan 0.000 0.443 88 L N -0.583 120.669 121.223 0.048 0.000 2.093 88 L HA -0.144 4.199 4.340 0.005 0.000 0.208 88 L C 2.496 179.365 176.870 -0.002 0.000 1.085 88 L CA 0.902 55.753 54.840 0.019 0.000 0.755 88 L CB -0.566 41.497 42.059 0.007 0.000 0.904 88 L HN 0.237 nan 8.230 nan 0.000 0.435 89 V N -0.281 119.628 119.914 -0.009 0.000 2.343 89 V HA -0.292 3.831 4.120 0.005 0.000 0.247 89 V C 2.141 178.161 176.094 -0.123 0.000 1.051 89 V CA 1.857 64.070 62.300 -0.145 0.000 1.036 89 V CB -0.479 31.216 31.823 -0.214 0.000 0.654 89 V HN 0.428 nan 8.190 nan 0.000 0.451 90 D N -0.619 119.822 120.400 0.069 0.000 2.117 90 D HA -0.199 4.444 4.640 0.005 0.000 0.197 90 D C 2.068 178.414 176.300 0.078 0.000 0.987 90 D CA 1.555 55.640 54.000 0.141 0.000 0.829 90 D CB -0.229 40.697 40.800 0.210 0.000 0.961 90 D HN 0.389 nan 8.370 nan 0.000 0.460 91 M N 0.315 119.946 119.600 0.052 0.000 2.159 91 M HA -0.166 4.317 4.480 0.005 0.000 0.263 91 M C 1.902 178.228 176.300 0.043 0.000 1.063 91 M CA 1.152 56.474 55.300 0.037 0.000 1.110 91 M CB 0.139 32.749 32.600 0.018 0.000 1.374 91 M HN -0.150 nan 8.290 nan 0.000 0.411 92 V N 0.812 120.743 119.914 0.028 0.000 2.307 92 V HA -0.289 3.834 4.120 0.005 0.000 0.245 92 V C 2.243 178.389 176.094 0.086 0.000 1.045 92 V CA 2.172 64.519 62.300 0.078 0.000 1.024 92 V CB -1.144 30.678 31.823 -0.001 0.000 0.651 92 V HN 0.620 nan 8.190 nan 0.000 0.449 93 N N 0.089 118.792 118.700 0.004 0.000 2.104 93 N HA -0.217 4.526 4.740 0.005 0.000 0.190 93 N C 1.492 177.057 175.510 0.092 0.000 1.024 93 N CA 1.779 54.854 53.050 0.042 0.000 0.853 93 N CB -0.067 38.489 38.487 0.114 0.000 1.008 93 N HN 0.454 nan 8.380 nan 0.000 0.424 94 D N -0.240 120.218 120.400 0.095 0.000 2.144 94 D HA -0.064 4.579 4.640 0.005 0.000 0.199 94 D C 1.794 178.156 176.300 0.104 0.000 0.984 94 D CA 0.958 55.012 54.000 0.090 0.000 0.834 94 D CB -0.701 40.143 40.800 0.073 0.000 0.955 94 D HN 0.403 nan 8.370 nan 0.000 0.465 95 G N 0.471 109.353 108.800 0.137 0.000 2.402 95 G HA2 -0.188 3.775 3.960 0.005 0.000 0.216 95 G HA3 -0.188 3.775 3.960 0.005 0.000 0.216 95 G C 1.844 176.933 174.900 0.315 0.000 1.162 95 G CA 0.650 45.866 45.100 0.194 0.000 0.777 95 G HN 0.227 nan 8.290 nan 0.000 0.539 96 V N 0.991 121.058 119.914 0.255 0.000 2.295 96 V HA -0.178 3.945 4.120 0.005 0.000 0.246 96 V C 2.688 178.840 176.094 0.096 0.000 1.049 96 V CA 2.359 64.707 62.300 0.080 0.000 1.024 96 V CB -0.349 31.434 31.823 -0.067 0.000 0.648 96 V HN 0.498 nan 8.190 nan 0.000 0.447 97 E N 0.681 120.939 120.200 0.096 0.000 2.085 97 E HA -0.247 4.106 4.350 0.005 0.000 0.194 97 E C 1.776 178.442 176.600 0.111 0.000 0.994 97 E CA 1.853 58.308 56.400 0.092 0.000 0.801 97 E CB -0.417 29.329 29.700 0.077 0.000 0.743 97 E HN 0.591 nan 8.360 nan 0.000 0.453 98 D N -0.340 120.128 120.400 0.113 0.000 2.104 98 D HA -0.151 4.492 4.640 0.005 0.000 0.194 98 D C 1.842 178.229 176.300 0.145 0.000 0.994 98 D CA 1.025 55.092 54.000 0.111 0.000 0.830 98 D CB -0.346 40.507 40.800 0.087 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.817 122.141 121.223 0.168 0.000 2.156 99 L HA -0.016 4.327 4.340 0.005 0.000 0.208 99 L C 2.171 179.214 176.870 0.288 0.000 1.095 99 L CA 1.403 56.370 54.840 0.211 0.000 0.770 99 L CB -0.406 41.763 42.059 0.184 0.000 0.914 99 L HN -0.133 nan 8.230 nan 0.000 0.439 100 R N -1.447 119.188 120.500 0.226 0.000 2.096 100 R HA -0.173 4.170 4.340 0.005 0.000 0.235 100 R C 2.323 178.795 176.300 0.287 0.000 1.127 100 R CA 1.842 58.090 56.100 0.245 0.000 0.968 100 R CB -0.564 29.825 30.300 0.149 0.000 0.861 100 R HN 0.495 nan 8.270 nan 0.000 0.440 101 C N 0.713 120.143 119.300 0.217 0.000 2.425 101 C HA -0.030 4.433 4.460 0.005 0.000 0.277 101 C C 2.356 177.476 174.990 0.216 0.000 1.280 101 C CA 0.801 59.932 59.018 0.188 0.000 1.744 101 C CB -0.576 27.244 27.740 0.133 0.000 1.989 101 C HN 0.510 nan 8.230 nan 0.000 0.491 102 K N -0.441 120.118 120.400 0.266 0.000 2.057 102 K HA -0.164 4.159 4.320 0.005 0.000 0.206 102 K C 1.936 178.743 176.600 0.344 0.000 1.050 102 K CA 1.539 58.017 56.287 0.319 0.000 0.935 102 K CB -0.388 32.342 32.500 0.382 0.000 0.715 102 K HN 0.643 nan 8.250 nan 0.000 0.439 103 Y N 1.812 122.268 120.300 0.261 0.000 2.114 103 Y HA -0.210 4.343 4.550 0.006 0.000 0.284 103 Y C 1.887 177.784 175.900 -0.005 0.000 1.143 103 Y CA 1.426 59.561 58.100 0.059 0.000 1.135 103 Y CB -0.208 38.327 38.460 0.124 0.000 0.980 103 Y HN -0.083 nan 8.280 nan 0.000 0.499 104 I N -0.657 120.032 120.570 0.199 0.000 2.208 104 I HA -0.350 3.823 4.170 0.005 0.000 0.245 104 I C 2.803 178.991 176.117 0.119 0.000 1.097 104 I CA 1.723 63.129 61.300 0.176 0.000 1.363 104 I CB -0.631 37.541 38.000 0.286 0.000 1.051 104 I HN 0.282 nan 8.210 nan 0.000 0.413 105 S N 0.869 116.625 115.700 0.093 0.000 2.368 105 S HA -0.196 4.277 4.470 0.005 0.000 0.225 105 S C 2.001 176.597 174.600 -0.007 0.000 1.030 105 S CA 1.452 59.696 58.200 0.073 0.000 0.999 105 S CB -0.329 62.924 63.200 0.088 0.000 0.844 105 S HN 0.346 nan 8.310 nan 0.000 0.459 106 L N 1.905 123.055 121.223 -0.121 0.000 1.994 106 L HA -0.034 4.309 4.340 0.005 0.000 0.208 106 L C 2.071 178.821 176.870 -0.201 0.000 1.071 106 L CA 1.800 56.505 54.840 -0.226 0.000 0.745 106 L CB -0.743 40.992 42.059 -0.540 0.000 0.892 106 L HN 0.295 nan 8.230 nan 0.000 0.431 107 I N -0.815 119.536 120.570 -0.364 0.000 2.163 107 I HA -0.324 3.849 4.170 0.005 0.000 0.243 107 I C 2.405 178.263 176.117 -0.432 0.000 1.085 107 I CA 1.898 62.919 61.300 -0.465 0.000 1.347 107 I CB -1.388 36.116 38.000 -0.828 0.000 1.044 107 I HN 0.335 nan 8.210 nan 0.000 0.408 108 Y N -0.122 120.104 120.300 -0.123 0.000 2.497 108 Y HA 0.037 4.591 4.550 0.007 0.000 0.265 108 Y C 2.551 178.421 175.900 -0.050 0.000 1.111 108 Y CA 0.592 58.641 58.100 -0.084 0.000 1.288 108 Y CB -0.408 38.007 38.460 -0.074 0.000 1.082 108 Y HN 0.032 nan 8.280 nan 0.000 0.536 109 T N -0.173 114.434 114.554 0.089 0.000 3.004 109 T HA 0.005 4.358 4.350 0.005 0.000 0.243 109 T C 0.510 175.230 174.700 0.033 0.000 1.020 109 T CA 0.940 63.075 62.100 0.058 0.000 1.145 109 T CB -0.203 68.696 68.868 0.052 0.000 0.876 109 T HN 0.521 nan 8.240 nan 0.000 0.449 110 N N -0.378 118.333 118.700 0.018 0.000 2.805 110 N HA 0.124 4.867 4.740 0.005 0.000 0.216 110 N C 0.183 175.695 175.510 0.004 0.000 1.447 110 N CA -0.340 52.720 53.050 0.016 0.000 0.785 110 N CB -0.210 38.282 38.487 0.008 0.000 1.458 110 N HN 0.050 nan 8.380 nan 0.000 0.547 111 Y N 1.624 121.851 120.300 -0.121 0.000 2.081 111 Y HA -0.249 4.303 4.550 0.004 0.000 0.280 111 Y C 1.826 177.667 175.900 -0.098 0.000 1.163 111 Y CA 2.133 60.142 58.100 -0.153 0.000 1.135 111 Y CB 0.168 38.518 38.460 -0.184 0.000 0.970 111 Y HN 0.399 nan 8.280 nan 0.000 0.498 112 E N 0.321 120.555 120.200 0.057 0.000 2.023 112 E HA -0.225 4.128 4.350 0.005 0.000 0.196 112 E C 2.384 178.937 176.600 -0.078 0.000 1.003 112 E CA 1.742 58.135 56.400 -0.012 0.000 0.809 112 E CB -0.824 28.906 29.700 0.050 0.000 0.755 112 E HN 0.555 nan 8.360 nan 0.000 0.449 113 A N 0.155 122.948 122.820 -0.045 0.000 1.898 113 A HA 0.014 4.337 4.320 0.005 0.000 0.216 113 A C 2.319 179.872 177.584 -0.051 0.000 1.181 113 A CA 1.648 53.662 52.037 -0.037 0.000 0.620 113 A CB -0.830 18.162 19.000 -0.013 0.000 0.819 113 A HN 0.332 nan 8.150 nan 0.000 0.442 114 G N -1.081 107.677 108.800 -0.071 0.000 3.042 114 G HA2 0.026 3.989 3.960 0.005 0.000 0.212 114 G HA3 0.026 3.989 3.960 0.005 0.000 0.212 114 G C 1.332 176.188 174.900 -0.073 0.000 1.166 114 G CA 0.674 45.746 45.100 -0.048 0.000 0.767 114 G HN 0.539 nan 8.290 nan 0.000 0.546 115 K N 0.755 121.029 120.400 -0.210 0.000 2.063 115 K HA -0.148 4.175 4.320 0.005 0.000 0.208 115 K C 1.693 178.256 176.600 -0.062 0.000 1.048 115 K CA 1.720 57.852 56.287 -0.258 0.000 0.928 115 K CB -0.014 32.167 32.500 -0.531 0.000 0.713 115 K HN 0.099 nan 8.250 nan 0.000 0.442 116 D N 0.934 121.304 120.400 -0.049 0.000 2.097 116 D HA -0.142 4.501 4.640 0.005 0.000 0.197 116 D C 1.619 177.942 176.300 0.038 0.000 0.984 116 D CA 1.150 55.149 54.000 -0.001 0.000 0.826 116 D CB -0.388 40.405 40.800 -0.012 0.000 0.973 116 D HN 0.250 nan 8.370 nan 0.000 0.460 117 D N -0.390 120.035 120.400 0.042 0.000 2.117 117 D HA -0.164 4.479 4.640 0.005 0.000 0.197 117 D C 1.936 178.287 176.300 0.084 0.000 0.987 117 D CA 0.612 54.643 54.000 0.052 0.000 0.829 117 D CB -0.479 40.349 40.800 0.046 0.000 0.961 117 D HN 0.274 nan 8.370 nan 0.000 0.460 118 Y N 1.422 121.720 120.300 -0.004 0.000 2.128 118 Y HA -0.243 4.310 4.550 0.005 0.000 0.284 118 Y C 2.253 178.184 175.900 0.052 0.000 1.154 118 Y CA 1.286 59.402 58.100 0.026 0.000 1.149 118 Y CB -0.272 38.196 38.460 0.012 0.000 0.976 118 Y HN -0.197 nan 8.280 nan 0.000 0.505 119 V N 0.584 120.636 119.914 0.230 0.000 2.490 119 V HA -0.304 3.819 4.120 0.005 0.000 0.250 119 V C 2.123 178.255 176.094 0.062 0.000 1.061 119 V CA 2.217 64.613 62.300 0.160 0.000 1.064 119 V CB -0.585 31.324 31.823 0.143 0.000 0.670 119 V HN 0.354 nan 8.190 nan 0.000 0.461 120 K N 0.568 120.992 120.400 0.039 0.000 2.097 120 K HA -0.060 4.263 4.320 0.005 0.000 0.205 120 K C 2.186 178.781 176.600 -0.007 0.000 1.050 120 K CA 1.465 57.763 56.287 0.018 0.000 0.938 120 K CB -0.348 32.160 32.500 0.015 0.000 0.718 120 K HN 0.474 nan 8.250 nan 0.000 0.442 121 A N 1.237 124.029 122.820 -0.047 0.000 2.119 121 A HA -0.004 4.319 4.320 0.005 0.000 0.216 121 A C 1.953 179.469 177.584 -0.114 0.000 1.152 121 A CA 0.446 52.432 52.037 -0.084 0.000 0.708 121 A CB -0.402 18.528 19.000 -0.117 0.000 0.805 121 A HN 0.179 nan 8.150 nan 0.000 0.460 122 L N -0.155 120.992 121.223 -0.126 0.000 1.997 122 L HA -0.186 4.157 4.340 0.005 0.000 0.216 122 L C -0.462 176.401 176.870 -0.012 0.000 1.074 122 L CA 2.243 57.023 54.840 -0.101 0.000 0.763 122 L CB -1.238 40.825 42.059 0.006 0.000 0.890 122 L HN 0.246 nan 8.230 nan 0.000 0.434 123 P HA -0.162 nan 4.420 nan 0.000 0.216 123 P C 1.405 178.805 177.300 0.166 0.000 1.153 123 P CA 1.795 65.043 63.100 0.248 0.000 0.858 123 P CB -0.228 31.589 31.700 0.195 0.000 0.789 124 G N -0.637 108.192 108.800 0.049 0.000 2.422 124 G HA2 -0.223 3.740 3.960 0.005 0.000 0.218 124 G HA3 -0.223 3.740 3.960 0.005 0.000 0.218 124 G C 1.522 176.384 174.900 -0.064 0.000 1.140 124 G CA 0.485 45.585 45.100 0.000 0.000 0.775 124 G HN 0.229 nan 8.290 nan 0.000 0.545 125 Q N -0.135 119.611 119.800 -0.090 0.000 2.245 125 Q HA 0.171 4.514 4.340 0.005 0.000 0.201 125 Q C 2.601 178.514 176.000 -0.144 0.000 0.955 125 Q CA 0.509 56.240 55.803 -0.120 0.000 0.870 125 Q CB -0.076 28.588 28.738 -0.123 0.000 0.945 125 Q HN 0.504 nan 8.270 nan 0.000 0.461 126 L N -0.112 120.993 121.223 -0.196 0.000 2.307 126 L HA -0.001 4.342 4.340 0.005 0.000 0.211 126 L C 2.287 178.871 176.870 -0.477 0.000 1.099 126 L CA 0.319 54.967 54.840 -0.319 0.000 0.816 126 L CB -0.194 41.490 42.059 -0.625 0.000 0.952 126 L HN 0.080 nan 8.230 nan 0.000 0.455 127 K N 0.599 120.792 120.400 -0.345 0.000 2.059 127 K HA -0.214 4.109 4.320 0.005 0.000 0.212 127 K C -0.421 176.049 176.600 -0.217 0.000 1.050 127 K CA 1.960 58.160 56.287 -0.144 0.000 0.927 127 K CB -0.926 31.594 32.500 0.033 0.000 0.714 127 K HN 0.191 nan 8.250 nan 0.000 0.447 128 P HA -0.172 nan 4.420 nan 0.000 0.216 128 P C 0.809 177.820 177.300 -0.482 0.000 1.150 128 P CA 1.369 64.189 63.100 -0.468 0.000 0.843 128 P CB -0.000 31.277 31.700 -0.705 0.000 0.787 129 F N -0.616 119.209 119.950 -0.208 0.000 2.259 129 F HA -0.066 4.463 4.527 0.004 0.000 0.298 129 F C 2.420 178.079 175.800 -0.236 0.000 1.088 129 F CA 0.971 58.829 58.000 -0.237 0.000 1.358 129 F CB -1.225 37.607 39.000 -0.279 0.000 1.040 129 F HN -0.053 nan 8.300 nan 0.000 0.505 130 E N 0.379 120.528 120.200 -0.085 0.000 2.072 130 E HA -0.144 4.209 4.350 0.005 0.000 0.191 130 E C 2.062 178.646 176.600 -0.027 0.000 0.985 130 E CA 2.018 58.397 56.400 -0.034 0.000 0.801 130 E CB -0.469 29.285 29.700 0.090 0.000 0.750 130 E HN 0.226 nan 8.360 nan 0.000 0.452 131 T N 0.948 115.471 114.554 -0.052 0.000 2.708 131 T HA -0.129 4.224 4.350 0.005 0.000 0.266 131 T C 1.845 176.509 174.700 -0.060 0.000 1.037 131 T CA 1.393 63.462 62.100 -0.052 0.000 1.146 131 T CB -0.332 68.491 68.868 -0.075 0.000 0.865 131 T HN 0.116 nan 8.240 nan 0.000 0.435 132 L N 0.202 121.377 121.223 -0.080 0.000 2.012 132 L HA -0.116 4.228 4.340 0.005 0.000 0.210 132 L C 2.481 179.314 176.870 -0.062 0.000 1.073 132 L CA 0.840 55.641 54.840 -0.065 0.000 0.748 132 L CB -0.552 41.476 42.059 -0.052 0.000 0.891 132 L HN 0.204 nan 8.230 nan 0.000 0.431 133 L N -0.046 121.127 121.223 -0.083 0.000 2.012 133 L HA -0.228 4.115 4.340 0.005 0.000 0.210 133 L C 2.942 179.781 176.870 -0.051 0.000 1.073 133 L CA 2.272 57.054 54.840 -0.096 0.000 0.748 133 L CB -0.952 41.023 42.059 -0.141 0.000 0.891 133 L HN 0.443 nan 8.230 nan 0.000 0.431 134 S N -1.553 114.126 115.700 -0.035 0.000 2.399 134 S HA -0.245 4.228 4.470 0.005 0.000 0.231 134 S C 1.726 176.314 174.600 -0.020 0.000 1.022 134 S CA 1.131 59.319 58.200 -0.020 0.000 0.983 134 S CB -0.527 62.667 63.200 -0.010 0.000 0.803 134 S HN 0.636 nan 8.310 nan 0.000 0.480 135 Q N 1.077 120.862 119.800 -0.025 0.000 2.444 135 Q HA 0.219 4.562 4.340 0.005 0.000 0.206 135 Q C 0.368 176.359 176.000 -0.016 0.000 0.948 135 Q CA 0.132 55.923 55.803 -0.020 0.000 0.946 135 Q CB -0.082 28.641 28.738 -0.024 0.000 1.027 135 Q HN 0.690 nan 8.270 nan 0.000 0.513 136 N N 0.930 119.620 118.700 -0.017 0.000 2.706 136 N HA 0.057 4.800 4.740 0.005 0.000 0.240 136 N C -0.954 174.551 175.510 -0.008 0.000 1.039 136 N CA -0.035 53.010 53.050 -0.008 0.000 0.888 136 N CB 0.344 38.829 38.487 -0.004 0.000 1.128 136 N HN 0.028 nan 8.380 nan 0.000 0.512 137 Q N 1.768 121.564 119.800 -0.005 0.000 2.434 137 Q HA -0.205 4.138 4.340 0.005 0.000 0.299 137 Q C 0.732 176.723 176.000 -0.015 0.000 1.286 137 Q CA 0.739 56.537 55.803 -0.008 0.000 0.872 137 Q CB -1.551 27.183 28.738 -0.006 0.000 1.193 137 Q HN 1.000 nan 8.270 nan 0.000 0.466 138 G N -1.395 107.396 108.800 -0.014 0.000 2.258 138 G HA2 -0.151 3.812 3.960 0.005 0.000 0.274 138 G HA3 -0.151 3.812 3.960 0.005 0.000 0.274 138 G C 0.765 175.654 174.900 -0.017 0.000 1.021 138 G CA 0.753 45.844 45.100 -0.014 0.000 0.798 138 G HN 1.653 nan 8.290 nan 0.000 0.507 139 G N -1.179 107.607 108.800 -0.024 0.000 2.179 139 G HA2 -0.307 3.656 3.960 0.005 0.000 0.257 139 G HA3 -0.307 3.656 3.960 0.005 0.000 0.257 139 G C 1.120 176.004 174.900 -0.027 0.000 1.010 139 G CA 1.275 46.359 45.100 -0.027 0.000 0.736 139 G HN 0.763 nan 8.290 nan 0.000 0.513 140 K N -0.272 120.101 120.400 -0.044 0.000 2.361 140 K HA 0.082 4.406 4.320 0.005 0.000 0.196 140 K C 2.164 178.676 176.600 -0.145 0.000 1.039 140 K CA 1.618 57.864 56.287 -0.070 0.000 1.001 140 K CB 0.068 32.536 32.500 -0.054 0.000 0.795 140 K HN 0.723 nan 8.250 nan 0.000 0.495 141 T N -1.952 112.499 114.554 -0.172 0.000 2.090 141 T HA 0.346 4.699 4.350 0.005 0.000 0.179 141 T C 0.646 175.007 174.700 -0.564 0.000 0.687 141 T CA -0.387 61.471 62.100 -0.403 0.000 1.523 141 T CB -0.167 68.583 68.868 -0.197 0.000 3.135 141 T HN -0.135 nan 8.240 nan 0.000 0.403 142 F N -0.643 119.343 119.950 0.060 0.000 2.611 142 F HA 0.646 5.176 4.527 0.005 0.000 0.374 142 F C 1.412 177.246 175.800 0.057 0.000 1.110 142 F CA -1.386 56.678 58.000 0.108 0.000 1.090 142 F CB 0.421 39.428 39.000 0.011 0.000 1.388 142 F HN 0.195 nan 8.300 nan 0.000 0.501 143 I N 0.218 120.929 120.570 0.235 0.000 2.439 143 I HA 0.028 4.201 4.170 0.005 0.000 0.251 143 I C -0.054 176.068 176.117 0.009 0.000 1.139 143 I CA 1.245 62.543 61.300 -0.005 0.000 1.438 143 I CB 0.081 38.032 38.000 -0.082 0.000 1.085 143 I HN 0.080 nan 8.210 nan 0.000 0.427 144 V N 0.830 120.771 119.914 0.044 0.000 2.623 144 V HA 0.711 4.834 4.120 0.005 0.000 0.304 144 V C 0.299 176.426 176.094 0.055 0.000 1.054 144 V CA -0.317 61.995 62.300 0.020 0.000 0.882 144 V CB 0.626 32.432 31.823 -0.027 0.000 1.002 144 V HN 0.587 nan 8.190 nan 0.000 0.424 145 G N 4.742 113.577 108.800 0.058 0.000 2.598 145 G HA2 -0.175 3.788 3.960 0.005 0.000 0.244 145 G HA3 -0.175 3.788 3.960 0.005 0.000 0.244 145 G C 0.009 174.997 174.900 0.146 0.000 1.302 145 G CA 0.418 45.562 45.100 0.072 0.000 0.903 145 G HN 1.116 nan 8.290 nan 0.000 0.575 146 D N -0.050 120.442 120.400 0.152 0.000 2.501 146 D HA 0.220 4.863 4.640 0.005 0.000 0.224 146 D C 0.806 177.295 176.300 0.314 0.000 1.202 146 D CA 0.761 54.914 54.000 0.254 0.000 0.829 146 D CB -0.014 40.870 40.800 0.141 0.000 1.023 146 D HN 1.044 nan 8.370 nan 0.000 0.499 147 Q N -0.379 119.466 119.800 0.075 0.000 2.397 147 Q HA 0.466 4.810 4.340 0.005 0.000 0.275 147 Q C -0.740 174.780 176.000 -0.800 0.000 1.090 147 Q CA -1.092 54.537 55.803 -0.290 0.000 0.809 147 Q CB 2.180 30.833 28.738 -0.142 0.000 1.362 147 Q HN 0.083 nan 8.270 nan 0.000 0.431 148 I N 2.424 122.190 120.570 -1.340 0.000 2.754 148 I HA 0.129 4.302 4.170 0.005 0.000 0.285 148 I C -0.351 175.475 176.117 -0.485 0.000 1.166 148 I CA 0.418 61.019 61.300 -1.166 0.000 1.417 148 I CB 0.779 38.191 38.000 -0.981 0.000 1.382 148 I HN 0.952 nan 8.210 nan 0.000 0.588 149 S N 5.172 120.644 115.700 -0.380 0.000 2.709 149 S HA 0.359 4.833 4.470 0.005 0.000 0.302 149 S C 0.531 175.014 174.600 -0.196 0.000 1.127 149 S CA -0.698 57.349 58.200 -0.255 0.000 0.905 149 S CB 1.178 64.171 63.200 -0.346 0.000 1.151 149 S HN 0.643 nan 8.310 nan 0.000 0.510 150 F N 0.081 119.973 119.950 -0.097 0.000 2.269 150 F HA 0.226 4.756 4.527 0.005 0.000 0.301 150 F C 2.172 177.950 175.800 -0.037 0.000 1.082 150 F CA 0.664 58.658 58.000 -0.011 0.000 1.360 150 F CB -1.072 37.823 39.000 -0.175 0.000 1.041 150 F HN 0.638 nan 8.300 nan 0.000 0.512 151 A N 0.806 123.151 122.820 -0.792 0.000 1.972 151 A HA -0.166 4.157 4.320 0.005 0.000 0.219 151 A C 2.042 179.494 177.584 -0.219 0.000 1.169 151 A CA 1.781 53.524 52.037 -0.491 0.000 0.635 151 A CB -0.965 17.693 19.000 -0.569 0.000 0.810 151 A HN 0.478 nan 8.150 nan 0.000 0.446 152 D N -1.055 119.205 120.400 -0.234 0.000 2.097 152 D HA -0.172 4.471 4.640 0.005 0.000 0.195 152 D C 1.672 177.858 176.300 -0.190 0.000 0.989 152 D CA 1.571 55.473 54.000 -0.163 0.000 0.827 152 D CB -0.297 40.328 40.800 -0.291 0.000 0.966 152 D HN 0.613 nan 8.370 nan 0.000 0.456 153 Y N 1.257 121.525 120.300 -0.052 0.000 2.224 153 Y HA -0.107 4.446 4.550 0.005 0.000 0.289 153 Y C 2.226 178.100 175.900 -0.042 0.000 1.146 153 Y CA 0.827 58.895 58.100 -0.054 0.000 1.182 153 Y CB -0.725 37.689 38.460 -0.076 0.000 0.983 153 Y HN 0.027 nan 8.280 nan 0.000 0.524 154 N N -0.110 118.650 118.700 0.100 0.000 2.142 154 N HA -0.181 4.562 4.740 0.005 0.000 0.186 154 N C 1.852 177.340 175.510 -0.036 0.000 1.023 154 N CA 0.751 53.822 53.050 0.036 0.000 0.852 154 N CB -0.159 38.352 38.487 0.040 0.000 0.998 154 N HN 0.195 nan 8.380 nan 0.000 0.424 155 L N 1.143 122.314 121.223 -0.087 0.000 2.056 155 L HA -0.060 4.283 4.340 0.005 0.000 0.207 155 L C 2.071 178.900 176.870 -0.068 0.000 1.078 155 L CA 1.169 55.900 54.840 -0.181 0.000 0.749 155 L CB -0.855 41.064 42.059 -0.233 0.000 0.901 155 L HN 0.226 nan 8.230 nan 0.000 0.433 156 L N -0.052 121.181 121.223 0.017 0.000 2.012 156 L HA -0.257 4.086 4.340 0.005 0.000 0.210 156 L C 2.198 179.084 176.870 0.026 0.000 1.073 156 L CA 2.397 57.250 54.840 0.021 0.000 0.748 156 L CB -1.026 41.012 42.059 -0.035 0.000 0.891 156 L HN 0.532 nan 8.230 nan 0.000 0.431 157 D N -1.129 119.295 120.400 0.040 0.000 2.104 157 D HA -0.254 4.389 4.640 0.005 0.000 0.194 157 D C 2.168 178.479 176.300 0.017 0.000 0.994 157 D CA 1.539 55.574 54.000 0.059 0.000 0.830 157 D CB -0.194 40.650 40.800 0.073 0.000 0.959 157 D HN 0.306 nan 8.370 nan 0.000 0.452 158 L N 0.079 121.289 121.223 -0.021 0.000 2.042 158 L HA -0.090 4.253 4.340 0.005 0.000 0.210 158 L C 2.183 179.098 176.870 0.076 0.000 1.076 158 L CA 1.477 56.308 54.840 -0.015 0.000 0.749 158 L CB -0.415 41.584 42.059 -0.099 0.000 0.893 158 L HN 0.207 nan 8.230 nan 0.000 0.432 159 L N -1.519 119.703 121.223 -0.001 0.000 2.027 159 L HA -0.230 4.113 4.340 0.005 0.000 0.206 159 L C 2.507 179.432 176.870 0.092 0.000 1.074 159 L CA 1.245 56.103 54.840 0.029 0.000 0.745 159 L CB -0.645 41.420 42.059 0.010 0.000 0.898 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 L N 0.312 121.578 121.223 0.072 0.000 2.012 160 L HA -0.240 4.104 4.340 0.005 0.000 0.210 160 L C 2.596 179.511 176.870 0.076 0.000 1.073 160 L CA 1.633 56.523 54.840 0.084 0.000 0.748 160 L CB -0.600 41.519 42.059 0.099 0.000 0.891 160 L HN 0.366 nan 8.230 nan 0.000 0.431 161 I N -3.421 117.163 120.570 0.023 0.000 2.614 161 I HA -0.228 3.945 4.170 0.005 0.000 0.258 161 I C 2.110 178.181 176.117 -0.076 0.000 1.189 161 I CA 1.424 62.683 61.300 -0.069 0.000 1.462 161 I CB -0.593 37.244 38.000 -0.272 0.000 1.092 161 I HN 0.205 nan 8.210 nan 0.000 0.442 162 H N 1.013 120.079 119.070 -0.006 0.000 2.470 162 H HA 0.063 4.622 4.556 0.005 0.000 0.289 162 H C 2.066 177.460 175.328 0.111 0.000 1.033 162 H CA 1.004 57.108 56.048 0.093 0.000 1.331 162 H CB 0.126 29.940 29.762 0.087 0.000 1.414 162 H HN 0.306 nan 8.280 nan 0.000 0.545 163 E N 0.227 120.534 120.200 0.179 0.000 2.204 163 E HA -0.087 4.266 4.350 0.005 0.000 0.194 163 E C 2.098 178.766 176.600 0.113 0.000 0.989 163 E CA 0.468 56.951 56.400 0.137 0.000 0.824 163 E CB 0.147 29.913 29.700 0.109 0.000 0.756 163 E HN 0.295 nan 8.360 nan 0.000 0.477 164 V N 0.922 120.896 119.914 0.101 0.000 2.488 164 V HA -0.180 3.943 4.120 0.005 0.000 0.246 164 V C 2.359 178.514 176.094 0.102 0.000 1.046 164 V CA 0.937 63.288 62.300 0.085 0.000 1.053 164 V CB -0.300 31.564 31.823 0.068 0.000 0.679 164 V HN 0.163 nan 8.190 nan 0.000 0.458 165 L N 0.572 121.871 121.223 0.125 0.000 2.072 165 L HA 0.218 4.561 4.340 0.005 0.000 0.205 165 L C 1.256 178.213 176.870 0.144 0.000 1.079 165 L CA 2.038 56.966 54.840 0.148 0.000 0.752 165 L CB -0.273 41.887 42.059 0.168 0.000 0.906 165 L HN 0.224 nan 8.230 nan 0.000 0.436 166 A N -0.376 122.542 122.820 0.163 0.000 2.943 166 A HA 0.592 4.915 4.320 0.005 0.000 0.327 166 A C -2.548 175.115 177.584 0.132 0.000 1.141 166 A CA -1.201 50.925 52.037 0.149 0.000 0.773 166 A CB -0.236 18.878 19.000 0.189 0.000 1.143 166 A HN 0.074 nan 8.150 nan 0.000 0.463 167 P HA 0.212 nan 4.420 nan 0.000 0.261 167 P C 1.226 178.578 177.300 0.086 0.000 1.173 167 P CA 2.341 65.494 63.100 0.089 0.000 0.760 167 P CB 0.676 32.418 31.700 0.069 0.000 0.783 168 G N 2.553 111.406 108.800 0.088 0.000 2.179 168 G HA2 -0.374 3.589 3.960 0.005 0.000 0.260 168 G HA3 -0.374 3.589 3.960 0.005 0.000 0.260 168 G C 1.146 176.109 174.900 0.104 0.000 0.977 168 G CA 0.202 45.351 45.100 0.082 0.000 0.641 168 G HN 0.705 nan 8.290 nan 0.000 0.533 169 C N -1.140 118.241 119.300 0.134 0.000 2.419 169 C HA 0.343 4.806 4.460 0.005 0.000 0.283 169 C C 2.318 177.451 174.990 0.239 0.000 1.373 169 C CA 1.131 60.253 59.018 0.173 0.000 1.781 169 C CB -0.953 26.901 27.740 0.191 0.000 1.886 169 C HN 0.297 nan 8.230 nan 0.000 0.520 170 L N 1.207 122.554 121.223 0.207 0.000 2.567 170 L HA 0.155 4.498 4.340 0.005 0.000 0.225 170 L C 1.895 178.889 176.870 0.207 0.000 1.119 170 L CA 1.224 56.222 54.840 0.263 0.000 0.871 170 L CB -0.816 41.348 42.059 0.174 0.000 1.036 170 L HN 0.225 nan 8.230 nan 0.000 0.459 171 D N 0.382 120.852 120.400 0.116 0.000 2.149 171 D HA -0.153 4.491 4.640 0.005 0.000 0.198 171 D C 2.092 178.375 176.300 -0.029 0.000 0.990 171 D CA 1.474 55.501 54.000 0.044 0.000 0.839 171 D CB 0.077 40.891 40.800 0.023 0.000 0.948 171 D HN 0.301 nan 8.370 nan 0.000 0.460 172 A N -0.539 122.204 122.820 -0.129 0.000 2.235 172 A HA 0.029 4.352 4.320 0.005 0.000 0.208 172 A C 0.118 177.310 177.584 -0.653 0.000 1.172 172 A CA 0.155 51.948 52.037 -0.407 0.000 0.786 172 A CB -0.386 18.273 19.000 -0.569 0.000 0.804 172 A HN 0.076 nan 8.150 nan 0.000 0.479 173 F N -0.123 119.833 119.950 0.009 0.000 2.564 173 F HA 0.319 4.849 4.527 0.005 0.000 0.368 173 F C -1.645 174.161 175.800 0.010 0.000 1.127 173 F CA -2.329 55.675 58.000 0.007 0.000 1.170 173 F CB 1.465 40.471 39.000 0.010 0.000 1.397 173 F HN -0.007 nan 8.300 nan 0.000 0.493 174 P HA -0.212 nan 4.420 nan 0.000 0.216 174 P C 1.755 179.108 177.300 0.088 0.000 1.153 174 P CA 1.273 64.418 63.100 0.076 0.000 0.858 174 P CB 0.658 32.378 31.700 0.034 0.000 0.789 175 L N -0.935 120.344 121.223 0.093 0.000 2.017 175 L HA -0.093 4.250 4.340 0.005 0.000 0.208 175 L C 2.863 179.783 176.870 0.083 0.000 1.073 175 L CA 1.541 56.420 54.840 0.066 0.000 0.745 175 L CB -1.838 40.242 42.059 0.034 0.000 0.894 175 L HN -0.104 nan 8.230 nan 0.000 0.432 176 L N -1.597 119.682 121.223 0.094 0.000 2.046 176 L HA -0.213 4.130 4.340 0.005 0.000 0.208 176 L C 2.510 179.475 176.870 0.159 0.000 1.077 176 L CA 1.083 55.976 54.840 0.087 0.000 0.747 176 L CB -0.533 41.543 42.059 0.029 0.000 0.896 176 L HN 0.224 nan 8.230 nan 0.000 0.432 177 S N 0.038 115.823 115.700 0.143 0.000 2.359 177 S HA -0.209 4.264 4.470 0.005 0.000 0.224 177 S C 2.175 176.831 174.600 0.092 0.000 1.035 177 S CA 1.355 59.623 58.200 0.114 0.000 1.018 177 S CB -0.361 62.898 63.200 0.098 0.000 0.876 177 S HN 0.514 nan 8.310 nan 0.000 0.448 178 A N 0.381 123.253 122.820 0.087 0.000 1.930 178 A HA -0.100 4.223 4.320 0.005 0.000 0.217 178 A C 1.946 179.570 177.584 0.068 0.000 1.175 178 A CA 1.512 53.584 52.037 0.058 0.000 0.627 178 A CB -0.905 18.121 19.000 0.042 0.000 0.815 178 A HN 0.594 nan 8.150 nan 0.000 0.443 179 Y N 0.676 120.953 120.300 -0.038 0.000 2.145 179 Y HA -0.200 4.353 4.550 0.005 0.000 0.286 179 Y C 2.308 178.176 175.900 -0.053 0.000 1.145 179 Y CA 2.082 60.144 58.100 -0.063 0.000 1.148 179 Y CB -0.400 38.025 38.460 -0.059 0.000 0.981 179 Y HN 0.062 nan 8.280 nan 0.000 0.507 180 V N 0.247 120.184 119.914 0.037 0.000 2.295 180 V HA -0.280 3.843 4.120 0.005 0.000 0.246 180 V C 2.626 178.668 176.094 -0.086 0.000 1.049 180 V CA 1.986 64.250 62.300 -0.060 0.000 1.024 180 V CB -1.603 30.244 31.823 0.041 0.000 0.648 180 V HN 0.644 nan 8.190 nan 0.000 0.447 181 G N -0.554 108.223 108.800 -0.037 0.000 2.418 181 G HA2 -0.299 3.664 3.960 0.005 0.000 0.217 181 G HA3 -0.299 3.664 3.960 0.005 0.000 0.217 181 G C 1.725 176.583 174.900 -0.069 0.000 1.158 181 G CA 0.994 46.072 45.100 -0.037 0.000 0.771 181 G HN 0.424 nan 8.290 nan 0.000 0.545 182 R N -0.124 120.316 120.500 -0.100 0.000 2.070 182 R HA 0.063 4.406 4.340 0.005 0.000 0.233 182 R C 2.620 178.827 176.300 -0.155 0.000 1.137 182 R CA 1.149 57.173 56.100 -0.126 0.000 0.945 182 R CB -0.401 29.804 30.300 -0.158 0.000 0.845 182 R HN 0.372 nan 8.270 nan 0.000 0.430 183 L N 0.235 121.307 121.223 -0.252 0.000 2.046 183 L HA -0.132 4.211 4.340 0.005 0.000 0.208 183 L C 2.367 179.165 176.870 -0.120 0.000 1.077 183 L CA 1.322 56.023 54.840 -0.232 0.000 0.747 183 L CB -0.365 41.443 42.059 -0.419 0.000 0.896 183 L HN 0.238 nan 8.230 nan 0.000 0.432 184 S N -0.075 115.560 115.700 -0.109 0.000 2.469 184 S HA -0.091 4.382 4.470 0.005 0.000 0.238 184 S C 1.863 176.444 174.600 -0.032 0.000 0.998 184 S CA 0.990 59.157 58.200 -0.056 0.000 0.957 184 S CB -0.121 63.052 63.200 -0.046 0.000 0.764 184 S HN 0.492 nan 8.310 nan 0.000 0.514 185 A N 1.055 123.853 122.820 -0.037 0.000 2.195 185 A HA 0.195 4.518 4.320 0.005 0.000 0.210 185 A C 0.865 178.447 177.584 -0.003 0.000 1.165 185 A CA -0.214 51.812 52.037 -0.019 0.000 0.806 185 A CB -0.003 18.982 19.000 -0.025 0.000 0.847 185 A HN 0.336 nan 8.150 nan 0.000 0.482 186 R N 0.646 121.148 120.500 0.003 0.000 2.502 186 R HA 0.126 4.469 4.340 0.005 0.000 0.292 186 R C -1.767 174.556 176.300 0.038 0.000 0.998 186 R CA -1.154 54.962 56.100 0.028 0.000 1.056 186 R CB 0.022 30.352 30.300 0.048 0.000 0.939 186 R HN 0.137 nan 8.270 nan 0.000 0.411 187 P HA -0.317 nan 4.420 nan 0.000 0.219 187 P C 0.450 177.783 177.300 0.055 0.000 1.159 187 P CA 1.744 64.868 63.100 0.041 0.000 0.944 187 P CB 0.193 31.916 31.700 0.038 0.000 0.792 188 K N -1.104 119.334 120.400 0.063 0.000 2.097 188 K HA -0.066 4.257 4.320 0.005 0.000 0.205 188 K C 2.233 178.899 176.600 0.110 0.000 1.050 188 K CA 0.934 57.269 56.287 0.080 0.000 0.938 188 K CB -0.721 31.818 32.500 0.066 0.000 0.718 188 K HN 0.136 nan 8.250 nan 0.000 0.442 189 L N 1.437 122.719 121.223 0.097 0.000 2.056 189 L HA -0.191 4.152 4.340 0.005 0.000 0.207 189 L C 2.607 179.540 176.870 0.106 0.000 1.078 189 L CA 1.364 56.276 54.840 0.119 0.000 0.749 189 L CB -0.197 41.921 42.059 0.099 0.000 0.901 189 L HN 0.186 nan 8.230 nan 0.000 0.433 190 K N -0.104 120.333 120.400 0.062 0.000 2.026 190 K HA -0.210 4.113 4.320 0.005 0.000 0.208 190 K C 1.996 178.619 176.600 0.039 0.000 1.048 190 K CA 1.442 57.748 56.287 0.031 0.000 0.929 190 K CB -0.089 32.424 32.500 0.022 0.000 0.713 190 K HN 0.340 nan 8.250 nan 0.000 0.439 191 A N 0.748 123.610 122.820 0.071 0.000 1.902 191 A HA -0.177 4.146 4.320 0.005 0.000 0.217 191 A C 2.012 179.656 177.584 0.100 0.000 1.181 191 A CA 1.452 53.534 52.037 0.076 0.000 0.623 191 A CB -0.835 18.219 19.000 0.090 0.000 0.818 191 A HN 0.528 nan 8.150 nan 0.000 0.443 192 F N 0.582 120.532 119.950 -0.000 0.000 2.102 192 F HA -0.092 4.438 4.527 0.005 0.000 0.298 192 F C 1.853 177.611 175.800 -0.071 0.000 1.105 192 F CA 1.617 59.620 58.000 0.006 0.000 1.239 192 F CB -0.309 38.709 39.000 0.029 0.000 0.991 192 F HN 0.122 nan 8.300 nan 0.000 0.474 193 L N -0.209 120.873 121.223 -0.235 0.000 2.265 193 L HA -0.144 4.199 4.340 0.005 0.000 0.215 193 L C 2.353 179.095 176.870 -0.214 0.000 1.117 193 L CA 0.971 55.503 54.840 -0.514 0.000 0.782 193 L CB -0.901 40.950 42.059 -0.348 0.000 0.914 193 L HN 0.281 nan 8.230 nan 0.000 0.441 194 A N -0.828 121.928 122.820 -0.107 0.000 2.267 194 A HA 0.092 4.415 4.320 0.005 0.000 0.213 194 A C 1.261 178.828 177.584 -0.028 0.000 1.192 194 A CA 0.230 52.249 52.037 -0.030 0.000 0.851 194 A CB -0.104 18.890 19.000 -0.010 0.000 0.881 194 A HN 0.376 nan 8.150 nan 0.000 0.494 195 S N -0.285 115.368 115.700 -0.078 0.000 2.592 195 S HA 0.348 4.821 4.470 0.005 0.000 0.271 195 S C -1.793 172.781 174.600 -0.043 0.000 1.326 195 S CA -0.861 57.303 58.200 -0.059 0.000 1.024 195 S CB 0.962 64.119 63.200 -0.071 0.000 0.921 195 S HN 0.029 nan 8.310 nan 0.000 0.527 196 P HA -0.107 nan 4.420 nan 0.000 0.218 196 P C 1.360 178.650 177.300 -0.016 0.000 1.148 196 P CA 1.159 64.251 63.100 -0.013 0.000 0.822 196 P CB 0.036 31.732 31.700 -0.006 0.000 0.784 197 E N -1.944 118.247 120.200 -0.015 0.000 2.171 197 E HA -0.252 4.101 4.350 0.005 0.000 0.197 197 E C 1.687 178.292 176.600 0.009 0.000 0.997 197 E CA 1.142 57.553 56.400 0.018 0.000 0.810 197 E CB -0.277 29.459 29.700 0.060 0.000 0.738 197 E HN 0.290 nan 8.360 nan 0.000 0.467 198 Y N -0.805 119.344 120.300 -0.252 0.000 2.382 198 Y HA 0.010 4.563 4.550 0.006 0.000 0.292 198 Y C 1.980 177.805 175.900 -0.125 0.000 1.151 198 Y CA 0.675 58.618 58.100 -0.262 0.000 1.198 198 Y CB -0.119 37.980 38.460 -0.601 0.000 1.195 198 Y HN -0.162 nan 8.280 nan 0.000 0.530 199 V N 1.618 121.532 119.914 0.001 0.000 2.392 199 V HA -0.307 3.816 4.120 0.005 0.000 0.249 199 V C 1.254 177.293 176.094 -0.092 0.000 1.059 199 V CA 2.203 64.481 62.300 -0.036 0.000 1.051 199 V CB -0.665 31.182 31.823 0.040 0.000 0.658 199 V HN 0.469 nan 8.190 nan 0.000 0.455 200 N N -0.175 118.484 118.700 -0.068 0.000 2.383 200 N HA 0.129 4.872 4.740 0.005 0.000 0.192 200 N C -0.043 175.430 175.510 -0.062 0.000 1.141 200 N CA 0.140 53.158 53.050 -0.053 0.000 0.851 200 N CB 0.251 38.722 38.487 -0.027 0.000 0.976 200 N HN 0.293 nan 8.380 nan 0.000 0.465 201 L N 2.589 123.751 121.223 -0.101 0.000 2.295 201 L HA 0.422 4.765 4.340 0.005 0.000 0.285 201 L C -2.040 174.766 176.870 -0.108 0.000 1.035 201 L CA -2.199 52.593 54.840 -0.079 0.000 0.806 201 L CB 1.250 43.271 42.059 -0.064 0.000 1.214 201 L HN -0.057 nan 8.230 nan 0.000 0.426 202 P HA 0.125 nan 4.420 nan 0.000 0.272 202 P C 1.023 178.286 177.300 -0.062 0.000 1.223 202 P CA -0.096 62.961 63.100 -0.071 0.000 0.784 202 P CB 1.144 32.810 31.700 -0.058 0.000 0.923 203 I N 0.894 121.428 120.570 -0.060 0.000 2.202 203 I HA -0.200 3.973 4.170 0.005 0.000 0.242 203 I C 0.938 177.081 176.117 0.043 0.000 1.091 203 I CA 1.560 62.850 61.300 -0.016 0.000 1.368 203 I CB -0.397 37.606 38.000 0.005 0.000 1.058 203 I HN 0.447 nan 8.210 nan 0.000 0.410 204 N N -0.654 118.045 118.700 -0.001 0.000 2.457 204 N HA 0.347 5.090 4.740 0.005 0.000 0.290 204 N C 0.669 176.175 175.510 -0.007 0.000 1.232 204 N CA -0.130 52.929 53.050 0.014 0.000 0.852 204 N CB 1.273 39.652 38.487 -0.181 0.000 1.313 204 N HN -0.031 nan 8.380 nan 0.000 0.522 205 G N -0.307 108.550 108.800 0.095 0.000 2.572 205 G HA2 -0.172 3.791 3.960 0.005 0.000 0.216 205 G HA3 -0.172 3.791 3.960 0.005 0.000 0.216 205 G C 0.712 175.608 174.900 -0.008 0.000 1.133 205 G CA 0.346 45.461 45.100 0.025 0.000 0.791 205 G HN 0.701 nan 8.290 nan 0.000 0.538 206 N N -0.140 118.528 118.700 -0.054 0.000 2.268 206 N HA 0.202 4.945 4.740 0.005 0.000 0.204 206 N C 1.411 176.813 175.510 -0.180 0.000 1.124 206 N CA 0.301 53.284 53.050 -0.111 0.000 0.838 206 N CB -0.059 38.348 38.487 -0.133 0.000 0.994 206 N HN 0.322 nan 8.380 nan 0.000 0.489 207 G N -0.030 108.663 108.800 -0.178 0.000 2.162 207 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 207 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 207 G C -0.294 174.447 174.900 -0.265 0.000 0.976 207 G CA 0.448 45.440 45.100 -0.180 0.000 0.655 207 G HN 0.510 nan 8.290 nan 0.000 0.533 208 K N 0.185 120.354 120.400 -0.385 0.000 2.156 208 K HA 0.689 5.012 4.320 0.005 0.000 0.254 208 K C 0.421 176.751 176.600 -0.450 0.000 0.950 208 K CA -0.345 55.587 56.287 -0.591 0.000 0.849 208 K CB 1.333 33.283 32.500 -0.917 0.000 1.100 208 K HN 0.650 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.573 119.800 -0.378 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.735 55.803 -0.114 0.000 1.022 209 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481