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 16gs_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT 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 0.000 177.063 177.300 -0.394 0.000 1.155 2 P CA 0.000 62.886 63.100 -0.356 0.000 0.800 2 P CB 0.000 31.586 31.700 -0.190 0.000 0.726 3 Y N -0.402 119.875 120.300 -0.038 0.000 2.409 3 Y HA 0.692 5.246 4.550 0.006 0.000 0.339 3 Y C 0.119 175.926 175.900 -0.155 0.000 1.033 3 Y CA -0.258 57.734 58.100 -0.180 0.000 1.094 3 Y CB 2.283 40.755 38.460 0.020 0.000 1.210 3 Y HN 0.107 nan 8.280 nan 0.000 0.456 4 T N 2.484 116.897 114.554 -0.235 0.000 2.991 4 T HA 0.428 4.781 4.350 0.006 0.000 0.303 4 T C -1.317 173.285 174.700 -0.163 0.000 1.015 4 T CA -0.700 61.340 62.100 -0.100 0.000 1.007 4 T CB 1.167 69.968 68.868 -0.112 0.000 1.034 4 T HN 0.535 nan 8.240 nan 0.000 0.446 5 V N 3.410 123.395 119.914 0.119 0.000 2.384 5 V HA 0.774 4.898 4.120 0.006 0.000 0.287 5 V C -0.738 175.439 176.094 0.139 0.000 1.020 5 V CA -0.470 61.934 62.300 0.174 0.000 0.850 5 V CB 1.094 33.063 31.823 0.244 0.000 0.987 5 V HN 0.653 nan 8.190 nan 0.000 0.436 6 V N 8.294 128.260 119.914 0.087 0.000 2.350 6 V HA 0.612 4.736 4.120 0.006 0.000 0.276 6 V C -0.454 175.697 176.094 0.096 0.000 1.028 6 V CA -0.237 62.101 62.300 0.063 0.000 0.860 6 V CB 0.654 32.491 31.823 0.023 0.000 0.990 6 V HN 0.967 nan 8.190 nan 0.000 0.453 7 Y N 4.469 124.679 120.300 -0.149 0.000 2.750 7 Y HA 0.613 5.166 4.550 0.006 0.000 0.335 7 Y C -0.818 174.891 175.900 -0.319 0.000 1.252 7 Y CA -1.955 55.980 58.100 -0.275 0.000 1.064 7 Y CB 1.400 39.820 38.460 -0.066 0.000 1.321 7 Y HN 0.466 nan 8.280 nan 0.000 0.451 8 F N 3.671 123.192 119.950 -0.715 0.000 2.440 8 F HA 0.357 4.887 4.527 0.006 0.000 0.323 8 F C -1.645 173.970 175.800 -0.309 0.000 1.192 8 F CA -1.818 55.864 58.000 -0.529 0.000 1.252 8 F CB 0.031 38.617 39.000 -0.691 0.000 1.214 8 F HN 0.189 nan 8.300 nan 0.000 0.578 9 P HA 0.128 nan 4.420 nan 0.000 0.226 9 P C -0.945 176.383 177.300 0.045 0.000 1.783 9 P CA 0.295 63.428 63.100 0.054 0.000 0.980 9 P CB -0.226 31.502 31.700 0.046 0.000 1.967 10 V N -1.226 118.734 119.914 0.077 0.000 3.188 10 V HA 0.477 4.600 4.120 0.006 0.000 0.305 10 V C 1.222 177.468 176.094 0.253 0.000 1.232 10 V CA -1.170 61.194 62.300 0.106 0.000 1.043 10 V CB 2.422 34.288 31.823 0.070 0.000 1.068 10 V HN -0.052 nan 8.190 nan 0.000 0.439 11 R N 1.316 121.919 120.500 0.172 0.000 2.052 11 R HA 0.281 4.625 4.340 0.006 0.000 0.226 11 R C 1.783 178.253 176.300 0.282 0.000 1.145 11 R CA 1.336 57.542 56.100 0.177 0.000 0.952 11 R CB -0.847 29.464 30.300 0.020 0.000 0.847 11 R HN 1.402 nan 8.270 nan 0.000 0.431 12 G N 1.420 110.380 108.800 0.267 0.000 2.684 12 G HA2 -0.417 3.547 3.960 0.006 0.000 0.342 12 G HA3 -0.417 3.547 3.960 0.006 0.000 0.342 12 G C 0.606 175.618 174.900 0.186 0.000 1.316 12 G CA 1.041 46.325 45.100 0.307 0.000 0.994 12 G HN 0.404 nan 8.290 nan 0.000 0.541 13 R N -0.816 119.768 120.500 0.140 0.000 2.323 13 R HA 0.175 4.519 4.340 0.006 0.000 0.198 13 R C 1.969 178.122 176.300 -0.246 0.000 0.988 13 R CA 0.750 56.820 56.100 -0.050 0.000 1.041 13 R CB -0.340 29.945 30.300 -0.025 0.000 0.926 13 R HN 0.383 nan 8.270 nan 0.000 0.476 14 C N -0.802 118.299 119.300 -0.332 0.000 2.912 14 C HA 0.290 4.754 4.460 0.006 0.000 0.274 14 C C 2.488 177.426 174.990 -0.088 0.000 1.248 14 C CA -0.151 58.676 59.018 -0.319 0.000 1.694 14 C CB -0.015 27.461 27.740 -0.441 0.000 2.024 14 C HN 0.549 nan 8.230 nan 0.000 0.605 15 A N 1.383 124.223 122.820 0.033 0.000 1.873 15 A HA -0.091 4.233 4.320 0.006 0.000 0.218 15 A C 2.367 180.006 177.584 0.093 0.000 1.193 15 A CA 2.374 54.509 52.037 0.162 0.000 0.629 15 A CB -0.993 18.126 19.000 0.199 0.000 0.826 15 A HN 0.563 nan 8.150 nan 0.000 0.447 16 A N 0.101 122.929 122.820 0.014 0.000 1.877 16 A HA -0.018 4.305 4.320 0.006 0.000 0.216 16 A C 2.156 179.632 177.584 -0.181 0.000 1.186 16 A CA 1.852 53.877 52.037 -0.020 0.000 0.620 16 A CB -0.890 18.113 19.000 0.006 0.000 0.822 16 A HN 1.116 nan 8.150 nan 0.000 0.443 17 L N -1.974 119.089 121.223 -0.267 0.000 2.201 17 L HA 0.006 4.350 4.340 0.006 0.000 0.212 17 L C 2.165 178.666 176.870 -0.616 0.000 1.105 17 L CA 1.971 56.540 54.840 -0.450 0.000 0.775 17 L CB -0.621 41.146 42.059 -0.487 0.000 0.913 17 L HN 0.175 nan 8.230 nan 0.000 0.440 18 R N -0.285 119.908 120.500 -0.512 0.000 2.073 18 R HA 0.070 4.413 4.340 0.006 0.000 0.229 18 R C 2.317 178.080 176.300 -0.896 0.000 1.120 18 R CA 1.772 57.434 56.100 -0.729 0.000 0.967 18 R CB -0.433 29.782 30.300 -0.141 0.000 0.862 18 R HN 0.393 nan 8.270 nan 0.000 0.436 19 M N 0.520 119.792 119.600 -0.546 0.000 2.108 19 M HA -0.206 4.278 4.480 0.006 0.000 0.261 19 M C 2.390 178.265 176.300 -0.710 0.000 1.066 19 M CA 1.586 56.598 55.300 -0.480 0.000 1.107 19 M CB -0.413 32.160 32.600 -0.045 0.000 1.356 19 M HN 0.237 nan 8.290 nan 0.000 0.406 20 L N 0.676 121.303 121.223 -0.992 0.000 1.989 20 L HA -0.243 4.100 4.340 0.006 0.000 0.211 20 L C 2.313 178.663 176.870 -0.866 0.000 1.071 20 L CA 1.470 55.434 54.840 -1.461 0.000 0.749 20 L CB -0.246 41.146 42.059 -1.112 0.000 0.890 20 L HN 0.258 nan 8.230 nan 0.000 0.431 21 L N -0.400 120.337 121.223 -0.809 0.000 2.012 21 L HA -0.233 4.111 4.340 0.006 0.000 0.210 21 L C 2.826 179.484 176.870 -0.352 0.000 1.073 21 L CA 1.297 55.743 54.840 -0.657 0.000 0.748 21 L CB -0.831 40.557 42.059 -1.117 0.000 0.891 21 L HN 0.395 nan 8.230 nan 0.000 0.431 22 A N -0.173 122.387 122.820 -0.433 0.000 1.858 22 A HA -0.295 4.028 4.320 0.006 0.000 0.216 22 A C 1.990 179.526 177.584 -0.079 0.000 1.190 22 A CA 2.168 54.133 52.037 -0.120 0.000 0.617 22 A CB -0.743 17.986 19.000 -0.452 0.000 0.827 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 D N -1.049 119.255 120.400 -0.160 0.000 2.218 23 D HA -0.109 4.535 4.640 0.006 0.000 0.204 23 D C 1.701 177.996 176.300 -0.008 0.000 0.976 23 D CA 0.951 54.939 54.000 -0.020 0.000 0.853 23 D CB -0.002 40.862 40.800 0.107 0.000 0.939 23 D HN 0.311 nan 8.370 nan 0.000 0.481 24 Q N -0.581 119.170 119.800 -0.083 0.000 2.365 24 Q HA 0.205 4.548 4.340 0.006 0.000 0.203 24 Q C 1.122 177.129 176.000 0.011 0.000 0.929 24 Q CA 0.593 56.374 55.803 -0.038 0.000 0.948 24 Q CB 0.458 29.138 28.738 -0.096 0.000 1.043 24 Q HN 0.363 nan 8.270 nan 0.000 0.505 25 G N 1.655 110.476 108.800 0.034 0.000 2.249 25 G HA2 -0.235 3.728 3.960 0.006 0.000 0.273 25 G HA3 -0.235 3.728 3.960 0.006 0.000 0.273 25 G C -0.001 174.965 174.900 0.111 0.000 1.036 25 G CA 0.164 45.308 45.100 0.074 0.000 0.824 25 G HN 0.183 nan 8.290 nan 0.000 0.504 26 Q N -0.169 119.723 119.800 0.152 0.000 2.214 26 Q HA 0.636 4.980 4.340 0.006 0.000 0.251 26 Q C 0.099 176.327 176.000 0.380 0.000 0.936 26 Q CA -0.293 55.660 55.803 0.249 0.000 0.894 26 Q CB 1.750 30.646 28.738 0.265 0.000 1.252 26 Q HN 0.260 nan 8.270 nan 0.000 0.448 27 S N 1.667 117.576 115.700 0.349 0.000 2.489 27 S HA 0.697 5.171 4.470 0.006 0.000 0.291 27 S C -0.810 174.076 174.600 0.475 0.000 1.151 27 S CA -0.781 57.594 58.200 0.292 0.000 1.082 27 S CB 0.542 63.809 63.200 0.111 0.000 1.019 27 S HN 0.562 nan 8.310 nan 0.000 0.492 28 W N 2.006 123.374 121.300 0.114 0.000 3.118 28 W HA 0.793 5.456 4.660 0.006 0.000 0.328 28 W C -1.315 175.244 176.519 0.067 0.000 1.239 28 W CA -1.127 56.294 57.345 0.126 0.000 1.176 28 W CB 0.700 30.258 29.460 0.163 0.000 1.433 28 W HN 0.477 nan 8.180 nan 0.000 0.562 29 K N 1.512 122.027 120.400 0.191 0.000 2.164 29 K HA 0.410 4.734 4.320 0.006 0.000 0.258 29 K C -0.825 175.869 176.600 0.157 0.000 0.951 29 K CA -0.191 56.121 56.287 0.042 0.000 0.844 29 K CB 1.614 34.131 32.500 0.028 0.000 1.099 29 K HN 0.454 nan 8.250 nan 0.000 0.435 30 E N 3.162 123.410 120.200 0.080 0.000 2.145 30 E HA 0.173 4.527 4.350 0.006 0.000 0.270 30 E C -0.891 175.765 176.600 0.093 0.000 0.906 30 E CA -0.489 56.005 56.400 0.157 0.000 0.761 30 E CB 1.599 31.393 29.700 0.156 0.000 1.116 30 E HN 0.578 nan 8.360 nan 0.000 0.408 31 E N 2.421 122.677 120.200 0.095 0.000 2.063 31 E HA 0.238 4.591 4.350 0.006 0.000 0.265 31 E C -0.388 176.244 176.600 0.054 0.000 0.919 31 E CA -0.542 55.892 56.400 0.056 0.000 0.756 31 E CB 1.867 31.590 29.700 0.039 0.000 1.120 31 E HN 0.160 nan 8.360 nan 0.000 0.414 32 V N 3.425 123.368 119.914 0.048 0.000 2.555 32 V HA 0.084 4.208 4.120 0.006 0.000 0.286 32 V C 0.341 176.440 176.094 0.009 0.000 1.044 32 V CA -0.425 61.896 62.300 0.035 0.000 1.026 32 V CB 1.338 33.190 31.823 0.048 0.000 0.981 32 V HN 0.355 nan 8.190 nan 0.000 0.480 33 V N 4.896 124.777 119.914 -0.054 0.000 2.347 33 V HA 0.374 4.497 4.120 0.006 0.000 0.280 33 V C 0.531 176.674 176.094 0.081 0.000 1.021 33 V CA -0.461 61.814 62.300 -0.042 0.000 0.847 33 V CB 1.797 33.463 31.823 -0.261 0.000 0.990 33 V HN 1.058 nan 8.190 nan 0.000 0.444 34 T N 1.633 116.269 114.554 0.136 0.000 2.913 34 T HA 0.289 4.643 4.350 0.006 0.000 0.287 34 T C 1.211 176.056 174.700 0.243 0.000 1.008 34 T CA -0.169 62.028 62.100 0.161 0.000 1.067 34 T CB 1.777 70.709 68.868 0.106 0.000 0.996 34 T HN 0.272 nan 8.240 nan 0.000 0.513 35 V N 1.679 121.708 119.914 0.193 0.000 2.568 35 V HA -0.173 3.950 4.120 0.006 0.000 0.253 35 V C 2.266 178.487 176.094 0.212 0.000 1.072 35 V CA 2.320 64.736 62.300 0.194 0.000 1.084 35 V CB -0.939 30.926 31.823 0.069 0.000 0.676 35 V HN 0.991 nan 8.190 nan 0.000 0.469 36 E N -0.397 119.894 120.200 0.151 0.000 2.047 36 E HA -0.155 4.199 4.350 0.006 0.000 0.191 36 E C 2.226 178.909 176.600 0.138 0.000 0.987 36 E CA 1.861 58.331 56.400 0.117 0.000 0.799 36 E CB -0.596 29.151 29.700 0.079 0.000 0.752 36 E HN 0.583 nan 8.360 nan 0.000 0.449 37 T N 0.623 115.275 114.554 0.163 0.000 2.720 37 T HA -0.198 4.156 4.350 0.006 0.000 0.268 37 T C 1.240 176.074 174.700 0.222 0.000 1.037 37 T CA 1.073 63.269 62.100 0.161 0.000 1.144 37 T CB -0.342 68.621 68.868 0.159 0.000 0.864 37 T HN 0.382 nan 8.240 nan 0.000 0.444 38 W N 1.745 123.109 121.300 0.106 0.000 2.379 38 W HA -0.107 4.556 4.660 0.004 0.000 0.307 38 W C 1.953 178.527 176.519 0.092 0.000 1.200 38 W CA 0.982 58.411 57.345 0.140 0.000 1.297 38 W CB -0.188 29.450 29.460 0.295 0.000 1.140 38 W HN 0.322 nan 8.180 nan 0.000 0.507 39 Q N 0.035 119.940 119.800 0.175 0.000 2.500 39 Q HA -0.198 4.146 4.340 0.006 0.000 0.213 39 Q C 1.974 177.953 176.000 -0.035 0.000 0.974 39 Q CA 0.886 56.710 55.803 0.035 0.000 0.918 39 Q CB -0.211 28.579 28.738 0.087 0.000 0.980 39 Q HN 0.328 nan 8.270 nan 0.000 0.505 40 E N -0.373 119.811 120.200 -0.028 0.000 2.208 40 E HA -0.142 4.212 4.350 0.006 0.000 0.193 40 E C 1.252 177.794 176.600 -0.097 0.000 0.988 40 E CA 1.205 57.581 56.400 -0.040 0.000 0.828 40 E CB 0.207 29.901 29.700 -0.009 0.000 0.763 40 E HN 0.444 nan 8.360 nan 0.000 0.478 41 G N 0.219 108.906 108.800 -0.188 0.000 2.399 41 G HA2 -0.396 3.567 3.960 0.006 0.000 0.216 41 G HA3 -0.396 3.567 3.960 0.006 0.000 0.216 41 G C 1.356 176.119 174.900 -0.228 0.000 1.096 41 G CA 1.063 46.020 45.100 -0.238 0.000 0.650 41 G HN 0.460 nan 8.290 nan 0.000 0.512 42 S N 0.939 116.554 115.700 -0.142 0.000 2.359 42 S HA 0.014 4.488 4.470 0.006 0.000 0.224 42 S C 2.289 176.824 174.600 -0.107 0.000 1.035 42 S CA 1.647 59.786 58.200 -0.102 0.000 1.018 42 S CB -0.476 62.693 63.200 -0.052 0.000 0.876 42 S HN 0.724 nan 8.310 nan 0.000 0.448 43 L N 1.479 122.640 121.223 -0.104 0.000 1.994 43 L HA -0.147 4.196 4.340 0.006 0.000 0.208 43 L C 2.931 179.724 176.870 -0.128 0.000 1.071 43 L CA 2.121 56.944 54.840 -0.028 0.000 0.745 43 L CB -0.535 41.596 42.059 0.121 0.000 0.892 43 L HN 0.435 nan 8.230 nan 0.000 0.431 44 K N -0.237 119.828 120.400 -0.559 0.000 2.059 44 K HA -0.265 4.059 4.320 0.006 0.000 0.212 44 K C 1.924 178.377 176.600 -0.243 0.000 1.050 44 K CA 1.844 57.710 56.287 -0.703 0.000 0.927 44 K CB -0.186 31.642 32.500 -1.119 0.000 0.714 44 K HN 0.430 nan 8.250 nan 0.000 0.447 45 A N 0.681 123.371 122.820 -0.217 0.000 1.972 45 A HA -0.151 4.173 4.320 0.006 0.000 0.219 45 A C 2.028 179.557 177.584 -0.092 0.000 1.169 45 A CA 2.174 54.133 52.037 -0.130 0.000 0.635 45 A CB -0.565 18.366 19.000 -0.115 0.000 0.810 45 A HN 0.583 nan 8.150 nan 0.000 0.446 46 S N -1.794 113.869 115.700 -0.061 0.000 2.496 46 S HA 0.024 4.497 4.470 0.006 0.000 0.224 46 S C 0.670 175.259 174.600 -0.019 0.000 0.996 46 S CA 0.227 58.415 58.200 -0.020 0.000 0.927 46 S CB -1.039 62.176 63.200 0.025 0.000 0.774 46 S HN 0.437 nan 8.310 nan 0.000 0.524 47 C N 2.703 121.984 119.300 -0.033 0.000 2.585 47 C HA 0.378 4.842 4.460 0.006 0.000 0.406 47 C C 1.876 176.556 174.990 -0.517 0.000 1.312 47 C CA -0.776 58.126 59.018 -0.193 0.000 1.924 47 C CB -0.014 27.803 27.740 0.129 0.000 2.578 47 C HN 0.593 nan 8.230 nan 0.000 0.580 48 L N 3.690 124.239 121.223 -1.122 0.000 1.991 48 L HA -0.190 4.154 4.340 0.006 0.000 0.221 48 L C 1.304 177.706 176.870 -0.779 0.000 1.079 48 L CA 2.348 56.620 54.840 -0.948 0.000 0.778 48 L CB -0.597 40.740 42.059 -1.204 0.000 0.893 48 L HN 0.789 nan 8.230 nan 0.000 0.437 49 Y N -0.255 119.885 120.300 -0.266 0.000 2.658 49 Y HA 0.474 5.026 4.550 0.003 0.000 0.276 49 Y C 1.567 177.470 175.900 0.005 0.000 1.167 49 Y CA -0.253 57.798 58.100 -0.080 0.000 1.230 49 Y CB -0.338 38.108 38.460 -0.024 0.000 1.144 49 Y HN 0.280 nan 8.280 nan 0.000 0.529 50 G N 0.625 109.461 108.800 0.060 0.000 2.258 50 G HA2 -0.270 3.693 3.960 0.006 0.000 0.274 50 G HA3 -0.270 3.693 3.960 0.006 0.000 0.274 50 G C -0.001 175.164 174.900 0.442 0.000 1.021 50 G CA 0.420 45.618 45.100 0.164 0.000 0.798 50 G HN 0.450 nan 8.290 nan 0.000 0.507 51 Q N -1.748 118.315 119.800 0.439 0.000 2.615 51 Q HA 0.783 5.126 4.340 0.006 0.000 0.298 51 Q C -0.263 175.973 176.000 0.393 0.000 1.023 51 Q CA -1.030 55.052 55.803 0.465 0.000 0.768 51 Q CB 1.808 30.741 28.738 0.324 0.000 1.500 51 Q HN 0.229 nan 8.270 nan 0.000 0.441 52 L N 1.250 122.599 121.223 0.210 0.000 2.303 52 L HA 0.636 4.979 4.340 0.006 0.000 0.266 52 L C -2.212 174.824 176.870 0.276 0.000 1.011 52 L CA -2.133 52.815 54.840 0.180 0.000 0.818 52 L CB 1.453 43.416 42.059 -0.160 0.000 1.326 52 L HN 0.443 nan 8.230 nan 0.000 0.435 53 P HA 0.125 nan 4.420 nan 0.000 0.272 53 P C -1.484 175.867 177.300 0.086 0.000 1.223 53 P CA -0.359 62.784 63.100 0.070 0.000 0.784 53 P CB 1.183 32.762 31.700 -0.203 0.000 0.923 54 K N 1.864 122.281 120.400 0.027 0.000 2.259 54 K HA 0.541 4.865 4.320 0.006 0.000 0.252 54 K C -1.854 174.714 176.600 -0.055 0.000 0.936 54 K CA -0.716 55.466 56.287 -0.175 0.000 0.810 54 K CB 1.066 33.487 32.500 -0.132 0.000 1.143 54 K HN 0.350 nan 8.250 nan 0.000 0.427 55 F N 2.370 122.138 119.950 -0.303 0.000 2.556 55 F HA 0.356 4.886 4.527 0.005 0.000 0.314 55 F C -1.321 174.387 175.800 -0.152 0.000 1.106 55 F CA -0.372 57.521 58.000 -0.179 0.000 0.911 55 F CB 2.241 41.137 39.000 -0.174 0.000 1.190 55 F HN 0.522 nan 8.300 nan 0.000 0.448 56 Q N 3.805 123.206 119.800 -0.664 0.000 2.340 56 Q HA 0.314 4.657 4.340 0.006 0.000 0.268 56 Q C -1.838 173.863 176.000 -0.498 0.000 1.031 56 Q CA -0.913 54.642 55.803 -0.414 0.000 0.804 56 Q CB 2.397 30.982 28.738 -0.254 0.000 1.286 56 Q HN 0.484 nan 8.270 nan 0.000 0.448 57 D N 2.043 122.347 120.400 -0.160 0.000 2.375 57 D HA 0.395 5.038 4.640 0.006 0.000 0.259 57 D C 0.503 176.791 176.300 -0.019 0.000 1.235 57 D CA 0.596 54.619 54.000 0.039 0.000 0.924 57 D CB 0.563 41.605 40.800 0.402 0.000 1.143 57 D HN 0.731 nan 8.370 nan 0.000 0.529 58 G N 4.381 113.130 108.800 -0.085 0.000 2.550 58 G HA2 -0.309 3.655 3.960 0.006 0.000 0.277 58 G HA3 -0.309 3.655 3.960 0.006 0.000 0.277 58 G C 0.582 175.450 174.900 -0.054 0.000 1.190 58 G CA 0.440 45.501 45.100 -0.064 0.000 0.971 58 G HN 0.577 nan 8.290 nan 0.000 0.559 59 D N 0.569 120.949 120.400 -0.033 0.000 2.325 59 D HA 0.165 4.809 4.640 0.006 0.000 0.225 59 D C 1.092 177.376 176.300 -0.026 0.000 1.096 59 D CA -0.067 53.916 54.000 -0.029 0.000 0.844 59 D CB -0.009 40.780 40.800 -0.018 0.000 0.925 59 D HN 0.487 nan 8.370 nan 0.000 0.513 60 L N 1.212 122.418 121.223 -0.028 0.000 2.278 60 L HA 0.258 4.602 4.340 0.006 0.000 0.287 60 L C -0.716 176.120 176.870 -0.056 0.000 1.072 60 L CA 0.118 54.937 54.840 -0.035 0.000 0.819 60 L CB 1.014 43.048 42.059 -0.041 0.000 1.176 60 L HN -0.124 nan 8.230 nan 0.000 0.435 61 T N 5.700 120.223 114.554 -0.052 0.000 2.771 61 T HA 0.520 4.873 4.350 0.006 0.000 0.281 61 T C -0.433 174.202 174.700 -0.109 0.000 0.982 61 T CA -0.425 61.615 62.100 -0.100 0.000 0.978 61 T CB 1.446 70.270 68.868 -0.073 0.000 0.930 61 T HN 0.215 nan 8.240 nan 0.000 0.447 62 L N 3.387 124.510 121.223 -0.167 0.000 2.333 62 L HA 0.662 5.006 4.340 0.006 0.000 0.269 62 L C -0.983 175.701 176.870 -0.310 0.000 1.010 62 L CA -0.997 53.774 54.840 -0.114 0.000 0.818 62 L CB 1.394 43.430 42.059 -0.039 0.000 1.306 62 L HN 0.629 nan 8.230 nan 0.000 0.430 63 Y N 0.705 121.059 120.300 0.090 0.000 2.602 63 Y HA 0.656 5.211 4.550 0.009 0.000 0.342 63 Y C -0.586 175.377 175.900 0.106 0.000 1.029 63 Y CA -0.811 57.363 58.100 0.125 0.000 1.080 63 Y CB 1.606 40.177 38.460 0.184 0.000 1.284 63 Y HN 0.470 nan 8.280 nan 0.000 0.485 64 Q N 0.027 119.975 119.800 0.248 0.000 2.804 64 Q HA -0.125 4.219 4.340 0.006 0.000 0.164 64 Q C 0.762 176.758 176.000 -0.006 0.000 1.455 64 Q CA 0.555 56.425 55.803 0.112 0.000 0.430 64 Q CB -0.895 27.902 28.738 0.099 0.000 0.615 64 Q HN 0.999 nan 8.270 nan 0.000 0.320 65 S N 1.700 117.376 115.700 -0.041 0.000 2.365 65 S HA -0.261 4.213 4.470 0.006 0.000 0.225 65 S C 1.150 175.662 174.600 -0.146 0.000 1.039 65 S CA 1.967 60.093 58.200 -0.124 0.000 1.033 65 S CB -0.181 62.952 63.200 -0.111 0.000 0.887 65 S HN 0.671 nan 8.310 nan 0.000 0.447 66 N N 0.984 119.630 118.700 -0.091 0.000 2.309 66 N HA -0.001 4.743 4.740 0.006 0.000 0.182 66 N C 1.612 177.019 175.510 -0.171 0.000 1.018 66 N CA 1.416 54.402 53.050 -0.108 0.000 0.876 66 N CB -0.370 38.097 38.487 -0.033 0.000 0.972 66 N HN 0.434 nan 8.380 nan 0.000 0.434 67 T N 0.745 115.226 114.554 -0.122 0.000 2.812 67 T HA 0.023 4.376 4.350 0.006 0.000 0.264 67 T C 1.871 176.455 174.700 -0.193 0.000 1.042 67 T CA 0.714 62.747 62.100 -0.112 0.000 1.140 67 T CB -0.132 68.720 68.868 -0.025 0.000 0.870 67 T HN 0.159 nan 8.240 nan 0.000 0.445 68 I N 0.766 121.176 120.570 -0.266 0.000 2.226 68 I HA -0.131 4.043 4.170 0.006 0.000 0.245 68 I C 2.251 178.069 176.117 -0.499 0.000 1.100 68 I CA 1.122 62.145 61.300 -0.462 0.000 1.374 68 I CB -0.411 37.193 38.000 -0.661 0.000 1.057 68 I HN 0.179 nan 8.210 nan 0.000 0.413 69 L N 0.137 121.082 121.223 -0.463 0.000 2.012 69 L HA -0.219 4.125 4.340 0.006 0.000 0.210 69 L C 2.816 179.174 176.870 -0.853 0.000 1.073 69 L CA 1.541 56.065 54.840 -0.528 0.000 0.748 69 L CB -0.506 41.340 42.059 -0.355 0.000 0.891 69 L HN 0.162 nan 8.230 nan 0.000 0.431 70 R N -1.372 118.576 120.500 -0.919 0.000 2.092 70 R HA -0.202 4.142 4.340 0.006 0.000 0.231 70 R C 2.303 178.378 176.300 -0.375 0.000 1.119 70 R CA 1.407 56.925 56.100 -0.970 0.000 0.970 70 R CB -0.461 29.553 30.300 -0.477 0.000 0.864 70 R HN 0.393 nan 8.270 nan 0.000 0.440 71 H N 0.619 119.492 119.070 -0.329 0.000 2.321 71 H HA -0.090 4.470 4.556 0.007 0.000 0.300 71 H C 1.698 176.921 175.328 -0.175 0.000 1.087 71 H CA 1.435 57.375 56.048 -0.181 0.000 1.319 71 H CB -0.055 29.605 29.762 -0.169 0.000 1.379 71 H HN -0.021 nan 8.280 nan 0.000 0.501 72 L N 0.254 121.222 121.223 -0.425 0.000 2.083 72 L HA 0.001 4.345 4.340 0.006 0.000 0.209 72 L C 2.756 179.464 176.870 -0.270 0.000 1.083 72 L CA 1.845 56.428 54.840 -0.429 0.000 0.752 72 L CB -1.457 40.308 42.059 -0.490 0.000 0.899 72 L HN 0.578 nan 8.230 nan 0.000 0.433 73 G N -1.333 107.320 108.800 -0.244 0.000 2.418 73 G HA2 -0.296 3.668 3.960 0.006 0.000 0.217 73 G HA3 -0.296 3.668 3.960 0.006 0.000 0.217 73 G C 1.935 176.910 174.900 0.125 0.000 1.158 73 G CA 0.753 45.845 45.100 -0.013 0.000 0.771 73 G HN 0.270 nan 8.290 nan 0.000 0.545 74 R N 0.058 120.636 120.500 0.130 0.000 2.066 74 R HA -0.073 4.271 4.340 0.006 0.000 0.232 74 R C 3.034 179.333 176.300 -0.002 0.000 1.131 74 R CA 2.037 58.220 56.100 0.137 0.000 0.955 74 R CB -0.417 29.939 30.300 0.093 0.000 0.851 74 R HN 0.494 nan 8.270 nan 0.000 0.432 75 T N -1.705 112.773 114.554 -0.127 0.000 2.985 75 T HA -0.028 4.326 4.350 0.006 0.000 0.266 75 T C 1.421 176.092 174.700 -0.048 0.000 1.076 75 T CA 0.599 62.632 62.100 -0.111 0.000 1.135 75 T CB 0.086 68.825 68.868 -0.215 0.000 0.890 75 T HN 0.047 nan 8.240 nan 0.000 0.480 76 L N 1.111 122.303 121.223 -0.053 0.000 2.607 76 L HA 0.498 4.841 4.340 0.006 0.000 0.228 76 L C 1.763 178.635 176.870 0.004 0.000 1.123 76 L CA 0.458 55.285 54.840 -0.022 0.000 0.890 76 L CB -0.629 41.398 42.059 -0.053 0.000 1.103 76 L HN 0.633 nan 8.230 nan 0.000 0.468 77 G N 0.534 109.351 108.800 0.028 0.000 2.225 77 G HA2 -0.254 3.710 3.960 0.006 0.000 0.264 77 G HA3 -0.254 3.710 3.960 0.006 0.000 0.264 77 G C 0.323 175.257 174.900 0.055 0.000 1.060 77 G CA 0.322 45.450 45.100 0.047 0.000 0.833 77 G HN 0.320 nan 8.290 nan 0.000 0.498 78 L N -0.937 120.342 121.223 0.094 0.000 3.100 78 L HA 0.440 4.784 4.340 0.006 0.000 0.259 78 L C 0.250 177.220 176.870 0.166 0.000 1.316 78 L CA -0.654 54.234 54.840 0.080 0.000 0.992 78 L CB 0.290 42.401 42.059 0.087 0.000 1.390 78 L HN 0.164 nan 8.230 nan 0.000 0.550 79 Y N 1.174 121.519 120.300 0.075 0.000 2.685 79 Y HA 0.526 5.080 4.550 0.006 0.000 0.257 79 Y C 0.820 176.738 175.900 0.030 0.000 1.053 79 Y CA -0.588 57.582 58.100 0.115 0.000 1.106 79 Y CB 0.802 39.365 38.460 0.171 0.000 1.193 79 Y HN 0.361 nan 8.280 nan 0.000 0.602 80 G N 1.441 110.336 108.800 0.159 0.000 2.758 80 G HA2 -0.268 3.696 3.960 0.006 0.000 0.686 80 G HA3 -0.268 3.696 3.960 0.006 0.000 0.686 80 G C 0.602 175.538 174.900 0.060 0.000 1.389 80 G CA -0.159 44.994 45.100 0.090 0.000 0.845 80 G HN 0.466 nan 8.290 nan 0.000 0.572 81 K N -0.381 120.039 120.400 0.034 0.000 2.400 81 K HA 0.286 4.609 4.320 0.006 0.000 0.194 81 K C 0.494 177.103 176.600 0.015 0.000 1.033 81 K CA 1.436 57.736 56.287 0.022 0.000 1.021 81 K CB 0.220 32.731 32.500 0.018 0.000 0.808 81 K HN 0.856 nan 8.250 nan 0.000 0.505 82 D N -1.052 119.357 120.400 0.014 0.000 2.768 82 D HA 0.003 4.647 4.640 0.006 0.000 0.327 82 D C 0.326 176.623 176.300 -0.005 0.000 1.302 82 D CA -0.782 53.218 54.000 0.001 0.000 0.897 82 D CB 0.575 41.377 40.800 0.002 0.000 1.420 82 D HN -0.121 nan 8.370 nan 0.000 0.494 83 Q N -0.805 118.985 119.800 -0.016 0.000 2.124 83 Q HA -0.208 4.136 4.340 0.006 0.000 0.202 83 Q C 1.830 177.829 176.000 -0.001 0.000 0.977 83 Q CA 1.745 57.535 55.803 -0.022 0.000 0.850 83 Q CB -0.015 28.709 28.738 -0.025 0.000 0.901 83 Q HN 0.587 nan 8.270 nan 0.000 0.429 84 Q N 0.890 120.693 119.800 0.004 0.000 2.050 84 Q HA -0.218 4.126 4.340 0.006 0.000 0.202 84 Q C 1.687 177.701 176.000 0.022 0.000 0.980 84 Q CA 1.423 57.233 55.803 0.011 0.000 0.840 84 Q CB 0.140 28.882 28.738 0.007 0.000 0.898 84 Q HN 0.376 nan 8.270 nan 0.000 0.424 85 E N -0.216 120.000 120.200 0.026 0.000 2.106 85 E HA -0.180 4.174 4.350 0.006 0.000 0.192 85 E C 1.945 178.590 176.600 0.076 0.000 0.984 85 E CA 0.749 57.172 56.400 0.038 0.000 0.806 85 E CB -0.127 29.594 29.700 0.036 0.000 0.750 85 E HN 0.488 nan 8.360 nan 0.000 0.458 86 A N 1.603 124.480 122.820 0.095 0.000 1.908 86 A HA -0.185 4.139 4.320 0.006 0.000 0.218 86 A C 2.390 180.096 177.584 0.203 0.000 1.181 86 A CA 1.853 54.005 52.037 0.193 0.000 0.627 86 A CB -0.599 18.387 19.000 -0.024 0.000 0.818 86 A HN 0.303 nan 8.150 nan 0.000 0.445 87 A N -0.377 122.502 122.820 0.098 0.000 1.898 87 A HA 0.008 4.331 4.320 0.006 0.000 0.216 87 A C 2.149 179.775 177.584 0.070 0.000 1.181 87 A CA 1.432 53.520 52.037 0.085 0.000 0.620 87 A CB -0.556 18.470 19.000 0.043 0.000 0.819 87 A HN 0.479 nan 8.150 nan 0.000 0.442 88 L N -0.607 120.642 121.223 0.045 0.000 2.093 88 L HA -0.132 4.211 4.340 0.006 0.000 0.208 88 L C 2.471 179.337 176.870 -0.006 0.000 1.085 88 L CA 0.803 55.651 54.840 0.013 0.000 0.755 88 L CB -0.587 41.473 42.059 0.002 0.000 0.904 88 L HN 0.223 nan 8.230 nan 0.000 0.435 89 V N -0.199 119.710 119.914 -0.008 0.000 2.343 89 V HA -0.295 3.829 4.120 0.006 0.000 0.247 89 V C 2.150 178.167 176.094 -0.129 0.000 1.051 89 V CA 1.897 64.108 62.300 -0.148 0.000 1.036 89 V CB -0.470 31.227 31.823 -0.209 0.000 0.654 89 V HN 0.431 nan 8.190 nan 0.000 0.451 90 D N -0.695 119.750 120.400 0.075 0.000 2.117 90 D HA -0.188 4.455 4.640 0.006 0.000 0.197 90 D C 2.068 178.416 176.300 0.080 0.000 0.987 90 D CA 1.475 55.566 54.000 0.152 0.000 0.829 90 D CB -0.220 40.713 40.800 0.222 0.000 0.961 90 D HN 0.379 nan 8.370 nan 0.000 0.460 91 M N 0.333 119.962 119.600 0.049 0.000 2.117 91 M HA -0.168 4.315 4.480 0.006 0.000 0.262 91 M C 1.916 178.233 176.300 0.028 0.000 1.065 91 M CA 1.162 56.478 55.300 0.027 0.000 1.114 91 M CB 0.141 32.743 32.600 0.004 0.000 1.361 91 M HN -0.145 nan 8.290 nan 0.000 0.408 92 V N 0.690 120.615 119.914 0.018 0.000 2.307 92 V HA -0.285 3.838 4.120 0.006 0.000 0.245 92 V C 2.208 178.363 176.094 0.102 0.000 1.045 92 V CA 2.129 64.475 62.300 0.077 0.000 1.024 92 V CB -1.145 30.691 31.823 0.021 0.000 0.651 92 V HN 0.612 nan 8.190 nan 0.000 0.449 93 N N 0.116 118.827 118.700 0.019 0.000 2.104 93 N HA -0.216 4.528 4.740 0.006 0.000 0.190 93 N C 1.493 177.065 175.510 0.104 0.000 1.024 93 N CA 1.758 54.845 53.050 0.061 0.000 0.853 93 N CB -0.057 38.514 38.487 0.140 0.000 1.008 93 N HN 0.459 nan 8.380 nan 0.000 0.424 94 D N -0.197 120.263 120.400 0.100 0.000 2.144 94 D HA -0.073 4.571 4.640 0.006 0.000 0.199 94 D C 1.806 178.167 176.300 0.102 0.000 0.984 94 D CA 0.994 55.048 54.000 0.091 0.000 0.834 94 D CB -0.721 40.121 40.800 0.071 0.000 0.955 94 D HN 0.398 nan 8.370 nan 0.000 0.465 95 G N 0.580 109.457 108.800 0.129 0.000 2.402 95 G HA2 -0.189 3.774 3.960 0.006 0.000 0.216 95 G HA3 -0.189 3.774 3.960 0.006 0.000 0.216 95 G C 1.861 176.950 174.900 0.315 0.000 1.162 95 G CA 0.694 45.904 45.100 0.183 0.000 0.777 95 G HN 0.225 nan 8.290 nan 0.000 0.539 96 V N 1.059 121.135 119.914 0.270 0.000 2.287 96 V HA -0.189 3.935 4.120 0.006 0.000 0.248 96 V C 2.681 178.829 176.094 0.090 0.000 1.053 96 V CA 2.392 64.740 62.300 0.081 0.000 1.027 96 V CB -0.404 31.395 31.823 -0.041 0.000 0.646 96 V HN 0.522 nan 8.190 nan 0.000 0.447 97 E N 0.587 120.846 120.200 0.097 0.000 2.118 97 E HA -0.245 4.109 4.350 0.006 0.000 0.195 97 E C 1.718 178.384 176.600 0.111 0.000 0.992 97 E CA 1.772 58.228 56.400 0.094 0.000 0.804 97 E CB -0.365 29.384 29.700 0.081 0.000 0.741 97 E HN 0.604 nan 8.360 nan 0.000 0.458 98 D N -0.347 120.122 120.400 0.114 0.000 2.117 98 D HA -0.139 4.504 4.640 0.006 0.000 0.197 98 D C 1.785 178.169 176.300 0.140 0.000 0.987 98 D CA 0.921 54.987 54.000 0.110 0.000 0.829 98 D CB -0.308 40.544 40.800 0.087 0.000 0.961 98 D HN 0.231 nan 8.370 nan 0.000 0.460 99 L N 0.812 122.130 121.223 0.159 0.000 2.109 99 L HA -0.002 4.341 4.340 0.006 0.000 0.207 99 L C 2.145 179.185 176.870 0.283 0.000 1.086 99 L CA 1.415 56.369 54.840 0.191 0.000 0.760 99 L CB -0.424 41.717 42.059 0.136 0.000 0.910 99 L HN -0.135 nan 8.230 nan 0.000 0.437 100 R N -1.511 119.123 120.500 0.223 0.000 2.096 100 R HA -0.175 4.169 4.340 0.006 0.000 0.235 100 R C 2.327 178.804 176.300 0.295 0.000 1.127 100 R CA 1.753 58.006 56.100 0.255 0.000 0.968 100 R CB -0.568 29.825 30.300 0.156 0.000 0.861 100 R HN 0.487 nan 8.270 nan 0.000 0.440 101 C N 0.749 120.182 119.300 0.222 0.000 2.429 101 C HA -0.024 4.439 4.460 0.006 0.000 0.277 101 C C 2.337 177.462 174.990 0.227 0.000 1.262 101 C CA 0.855 59.989 59.018 0.193 0.000 1.733 101 C CB -0.510 27.311 27.740 0.136 0.000 2.010 101 C HN 0.509 nan 8.230 nan 0.000 0.483 102 K N -0.563 120.002 120.400 0.275 0.000 2.097 102 K HA -0.171 4.153 4.320 0.006 0.000 0.205 102 K C 1.920 178.768 176.600 0.412 0.000 1.050 102 K CA 1.557 58.048 56.287 0.341 0.000 0.938 102 K CB -0.391 32.331 32.500 0.370 0.000 0.718 102 K HN 0.667 nan 8.250 nan 0.000 0.442 103 Y N 1.771 122.257 120.300 0.310 0.000 2.163 103 Y HA -0.162 4.392 4.550 0.007 0.000 0.288 103 Y C 1.889 177.798 175.900 0.015 0.000 1.136 103 Y CA 1.277 59.427 58.100 0.083 0.000 1.147 103 Y CB -0.152 38.395 38.460 0.145 0.000 0.987 103 Y HN -0.095 nan 8.280 nan 0.000 0.509 104 I N -0.691 120.007 120.570 0.212 0.000 2.226 104 I HA -0.330 3.843 4.170 0.006 0.000 0.245 104 I C 2.788 178.997 176.117 0.153 0.000 1.100 104 I CA 1.666 63.085 61.300 0.199 0.000 1.374 104 I CB -0.593 37.586 38.000 0.298 0.000 1.057 104 I HN 0.270 nan 8.210 nan 0.000 0.413 105 S N 0.900 116.670 115.700 0.116 0.000 2.356 105 S HA -0.200 4.274 4.470 0.006 0.000 0.223 105 S C 2.011 176.620 174.600 0.015 0.000 1.032 105 S CA 1.485 59.742 58.200 0.094 0.000 1.005 105 S CB -0.339 62.925 63.200 0.105 0.000 0.867 105 S HN 0.342 nan 8.310 nan 0.000 0.449 106 L N 1.959 123.125 121.223 -0.095 0.000 1.989 106 L HA -0.051 4.293 4.340 0.006 0.000 0.211 106 L C 2.076 178.824 176.870 -0.202 0.000 1.071 106 L CA 1.826 56.536 54.840 -0.216 0.000 0.749 106 L CB -0.748 40.985 42.059 -0.544 0.000 0.890 106 L HN 0.299 nan 8.230 nan 0.000 0.431 107 I N -0.872 119.485 120.570 -0.355 0.000 2.151 107 I HA -0.330 3.843 4.170 0.006 0.000 0.243 107 I C 2.484 178.367 176.117 -0.389 0.000 1.080 107 I CA 1.910 62.969 61.300 -0.402 0.000 1.339 107 I CB -1.442 36.091 38.000 -0.777 0.000 1.039 107 I HN 0.335 nan 8.210 nan 0.000 0.409 108 Y N 0.623 120.863 120.300 -0.099 0.000 2.436 108 Y HA -0.057 4.498 4.550 0.008 0.000 0.288 108 Y C 2.704 178.582 175.900 -0.036 0.000 1.112 108 Y CA 1.256 59.317 58.100 -0.066 0.000 1.220 108 Y CB -0.675 37.750 38.460 -0.060 0.000 1.073 108 Y HN 0.199 nan 8.280 nan 0.000 0.552 109 T N -1.254 113.369 114.554 0.114 0.000 2.925 109 T HA -0.012 4.342 4.350 0.006 0.000 0.245 109 T C 0.700 175.428 174.700 0.046 0.000 1.025 109 T CA 0.637 62.780 62.100 0.072 0.000 1.149 109 T CB -0.354 68.552 68.868 0.063 0.000 0.866 109 T HN 0.374 nan 8.240 nan 0.000 0.437 110 N N -0.212 118.507 118.700 0.031 0.000 2.722 110 N HA 0.101 4.845 4.740 0.006 0.000 0.242 110 N C -0.173 175.345 175.510 0.013 0.000 1.398 110 N CA -0.527 52.541 53.050 0.029 0.000 0.755 110 N CB 0.525 39.026 38.487 0.023 0.000 1.268 110 N HN 0.166 nan 8.380 nan 0.000 0.522 111 Y N 1.804 122.040 120.300 -0.107 0.000 2.163 111 Y HA -0.124 4.429 4.550 0.005 0.000 0.288 111 Y C 2.188 178.035 175.900 -0.089 0.000 1.136 111 Y CA 1.812 59.826 58.100 -0.144 0.000 1.147 111 Y CB 0.201 38.551 38.460 -0.184 0.000 0.987 111 Y HN 0.445 nan 8.280 nan 0.000 0.509 112 E N 0.457 120.761 120.200 0.172 0.000 2.013 112 E HA -0.237 4.116 4.350 0.006 0.000 0.202 112 E C 2.320 178.927 176.600 0.012 0.000 1.018 112 E CA 1.937 58.399 56.400 0.104 0.000 0.834 112 E CB -0.852 28.894 29.700 0.076 0.000 0.770 112 E HN 0.493 nan 8.360 nan 0.000 0.459 113 A N -0.645 122.179 122.820 0.006 0.000 2.016 113 A HA 0.096 4.419 4.320 0.006 0.000 0.217 113 A C 2.190 179.762 177.584 -0.019 0.000 1.162 113 A CA 1.477 53.512 52.037 -0.003 0.000 0.662 113 A CB -0.452 18.553 19.000 0.008 0.000 0.812 113 A HN 0.326 nan 8.150 nan 0.000 0.450 114 G N -0.839 107.935 108.800 -0.042 0.000 2.838 114 G HA2 -0.005 3.959 3.960 0.006 0.000 0.210 114 G HA3 -0.005 3.959 3.960 0.006 0.000 0.210 114 G C 1.380 176.241 174.900 -0.064 0.000 1.153 114 G CA 0.654 45.734 45.100 -0.033 0.000 0.778 114 G HN 0.509 nan 8.290 nan 0.000 0.539 115 K N 0.703 120.983 120.400 -0.200 0.000 2.044 115 K HA -0.163 4.161 4.320 0.006 0.000 0.210 115 K C 1.826 178.393 176.600 -0.054 0.000 1.049 115 K CA 1.815 57.944 56.287 -0.262 0.000 0.927 115 K CB -0.024 32.192 32.500 -0.473 0.000 0.713 115 K HN 0.103 nan 8.250 nan 0.000 0.443 116 D N 0.890 121.271 120.400 -0.032 0.000 2.084 116 D HA -0.159 4.484 4.640 0.006 0.000 0.194 116 D C 1.650 177.976 176.300 0.043 0.000 0.990 116 D CA 1.239 55.246 54.000 0.011 0.000 0.826 116 D CB -0.464 40.339 40.800 0.004 0.000 0.971 116 D HN 0.248 nan 8.370 nan 0.000 0.453 117 D N -0.551 119.876 120.400 0.044 0.000 2.144 117 D HA -0.164 4.480 4.640 0.006 0.000 0.199 117 D C 1.944 178.285 176.300 0.067 0.000 0.984 117 D CA 0.592 54.619 54.000 0.046 0.000 0.834 117 D CB -0.409 40.415 40.800 0.041 0.000 0.955 117 D HN 0.273 nan 8.370 nan 0.000 0.465 118 Y N 1.455 121.747 120.300 -0.013 0.000 2.114 118 Y HA -0.231 4.322 4.550 0.006 0.000 0.284 118 Y C 2.278 178.202 175.900 0.041 0.000 1.143 118 Y CA 1.257 59.365 58.100 0.012 0.000 1.135 118 Y CB -0.346 38.105 38.460 -0.016 0.000 0.980 118 Y HN -0.207 nan 8.280 nan 0.000 0.499 119 V N 0.910 120.978 119.914 0.257 0.000 2.490 119 V HA -0.290 3.834 4.120 0.006 0.000 0.250 119 V C 2.367 178.510 176.094 0.082 0.000 1.061 119 V CA 2.200 64.615 62.300 0.191 0.000 1.064 119 V CB -0.679 31.235 31.823 0.152 0.000 0.670 119 V HN 0.359 nan 8.190 nan 0.000 0.461 120 K N 0.634 121.063 120.400 0.049 0.000 2.057 120 K HA -0.124 4.200 4.320 0.006 0.000 0.206 120 K C 2.068 178.667 176.600 -0.002 0.000 1.050 120 K CA 1.538 57.840 56.287 0.025 0.000 0.935 120 K CB -0.269 32.242 32.500 0.018 0.000 0.715 120 K HN 0.430 nan 8.250 nan 0.000 0.439 121 A N 1.333 124.124 122.820 -0.048 0.000 2.119 121 A HA -0.013 4.311 4.320 0.006 0.000 0.216 121 A C 1.970 179.485 177.584 -0.116 0.000 1.152 121 A CA 0.404 52.387 52.037 -0.089 0.000 0.708 121 A CB -0.398 18.520 19.000 -0.136 0.000 0.805 121 A HN 0.373 nan 8.150 nan 0.000 0.460 122 L N -0.075 121.079 121.223 -0.114 0.000 2.013 122 L HA -0.165 4.179 4.340 0.006 0.000 0.212 122 L C -0.500 176.368 176.870 -0.004 0.000 1.073 122 L CA 2.153 56.944 54.840 -0.082 0.000 0.753 122 L CB -1.178 40.908 42.059 0.045 0.000 0.890 122 L HN 0.257 nan 8.230 nan 0.000 0.432 123 P HA -0.151 nan 4.420 nan 0.000 0.216 123 P C 1.443 178.830 177.300 0.145 0.000 1.153 123 P CA 1.787 65.044 63.100 0.261 0.000 0.858 123 P CB -0.294 31.557 31.700 0.253 0.000 0.789 124 G N -0.487 108.344 108.800 0.051 0.000 2.448 124 G HA2 -0.232 3.732 3.960 0.006 0.000 0.219 124 G HA3 -0.232 3.732 3.960 0.006 0.000 0.219 124 G C 1.532 176.393 174.900 -0.066 0.000 1.127 124 G CA 0.522 45.621 45.100 -0.001 0.000 0.766 124 G HN 0.237 nan 8.290 nan 0.000 0.552 125 Q N -0.265 119.483 119.800 -0.087 0.000 2.212 125 Q HA 0.201 4.545 4.340 0.006 0.000 0.199 125 Q C 2.618 178.563 176.000 -0.092 0.000 0.950 125 Q CA 0.435 56.178 55.803 -0.100 0.000 0.863 125 Q CB -0.041 28.625 28.738 -0.120 0.000 0.944 125 Q HN 0.495 nan 8.270 nan 0.000 0.465 126 L N -0.001 121.113 121.223 -0.182 0.000 2.307 126 L HA -0.007 4.337 4.340 0.006 0.000 0.211 126 L C 2.306 178.890 176.870 -0.477 0.000 1.099 126 L CA 0.358 55.021 54.840 -0.294 0.000 0.816 126 L CB -0.188 41.504 42.059 -0.612 0.000 0.952 126 L HN 0.100 nan 8.230 nan 0.000 0.455 127 K N 0.520 120.653 120.400 -0.445 0.000 2.077 127 K HA -0.219 4.105 4.320 0.006 0.000 0.213 127 K C -0.456 176.004 176.600 -0.234 0.000 1.051 127 K CA 2.004 58.145 56.287 -0.243 0.000 0.929 127 K CB -0.965 31.532 32.500 -0.004 0.000 0.715 127 K HN 0.221 nan 8.250 nan 0.000 0.451 128 P HA -0.161 nan 4.420 nan 0.000 0.216 128 P C 0.833 177.836 177.300 -0.495 0.000 1.150 128 P CA 1.353 64.187 63.100 -0.443 0.000 0.843 128 P CB -0.020 31.308 31.700 -0.620 0.000 0.787 129 F N -0.387 119.429 119.950 -0.222 0.000 2.259 129 F HA -0.061 4.469 4.527 0.005 0.000 0.298 129 F C 2.450 178.106 175.800 -0.239 0.000 1.088 129 F CA 0.999 58.856 58.000 -0.238 0.000 1.358 129 F CB -1.108 37.731 39.000 -0.269 0.000 1.040 129 F HN -0.057 nan 8.300 nan 0.000 0.505 130 E N 0.415 120.563 120.200 -0.087 0.000 2.072 130 E HA -0.146 4.208 4.350 0.006 0.000 0.191 130 E C 2.048 178.625 176.600 -0.038 0.000 0.985 130 E CA 2.053 58.428 56.400 -0.042 0.000 0.801 130 E CB -0.527 29.214 29.700 0.068 0.000 0.750 130 E HN 0.217 nan 8.360 nan 0.000 0.452 131 T N 1.029 115.545 114.554 -0.063 0.000 2.684 131 T HA -0.132 4.221 4.350 0.006 0.000 0.267 131 T C 1.838 176.493 174.700 -0.076 0.000 1.036 131 T CA 1.407 63.470 62.100 -0.062 0.000 1.148 131 T CB -0.327 68.490 68.868 -0.086 0.000 0.863 131 T HN 0.122 nan 8.240 nan 0.000 0.436 132 L N 0.149 121.310 121.223 -0.104 0.000 2.042 132 L HA -0.106 4.237 4.340 0.006 0.000 0.210 132 L C 2.467 179.289 176.870 -0.081 0.000 1.076 132 L CA 0.800 55.584 54.840 -0.092 0.000 0.749 132 L CB -0.512 41.490 42.059 -0.095 0.000 0.893 132 L HN 0.213 nan 8.230 nan 0.000 0.432 133 L N -0.029 121.134 121.223 -0.101 0.000 2.012 133 L HA -0.222 4.122 4.340 0.006 0.000 0.210 133 L C 2.951 179.783 176.870 -0.063 0.000 1.073 133 L CA 2.255 57.028 54.840 -0.111 0.000 0.748 133 L CB -1.048 40.919 42.059 -0.153 0.000 0.891 133 L HN 0.422 nan 8.230 nan 0.000 0.431 134 S N -1.364 114.309 115.700 -0.045 0.000 2.419 134 S HA -0.244 4.230 4.470 0.006 0.000 0.235 134 S C 1.650 176.233 174.600 -0.028 0.000 1.019 134 S CA 1.198 59.382 58.200 -0.028 0.000 0.982 134 S CB -0.461 62.730 63.200 -0.015 0.000 0.789 134 S HN 0.647 nan 8.310 nan 0.000 0.490 135 Q N 0.966 120.745 119.800 -0.034 0.000 2.360 135 Q HA 0.276 4.620 4.340 0.006 0.000 0.202 135 Q C 0.212 176.198 176.000 -0.024 0.000 0.915 135 Q CA -0.041 55.745 55.803 -0.029 0.000 0.943 135 Q CB 0.048 28.766 28.738 -0.033 0.000 1.064 135 Q HN 0.678 nan 8.270 nan 0.000 0.511 136 N N 0.997 119.681 118.700 -0.026 0.000 2.696 136 N HA 0.059 4.803 4.740 0.006 0.000 0.246 136 N C -0.905 174.595 175.510 -0.016 0.000 1.057 136 N CA 0.005 53.045 53.050 -0.016 0.000 0.867 136 N CB 0.370 38.849 38.487 -0.013 0.000 1.141 136 N HN 0.050 nan 8.380 nan 0.000 0.517 137 Q N 1.706 121.500 119.800 -0.011 0.000 2.457 137 Q HA -0.215 4.129 4.340 0.006 0.000 0.283 137 Q C 0.792 176.780 176.000 -0.021 0.000 1.234 137 Q CA 0.789 56.585 55.803 -0.013 0.000 0.877 137 Q CB -1.538 27.194 28.738 -0.010 0.000 1.250 137 Q HN 1.034 nan 8.270 nan 0.000 0.481 138 G N -1.800 106.988 108.800 -0.020 0.000 2.166 138 G HA2 -0.211 3.753 3.960 0.006 0.000 0.260 138 G HA3 -0.211 3.753 3.960 0.006 0.000 0.260 138 G C 0.743 175.627 174.900 -0.026 0.000 0.986 138 G CA 0.765 45.853 45.100 -0.020 0.000 0.683 138 G HN 1.666 nan 8.290 nan 0.000 0.527 139 G N -0.950 107.828 108.800 -0.036 0.000 2.143 139 G HA2 -0.282 3.681 3.960 0.006 0.000 0.248 139 G HA3 -0.282 3.681 3.960 0.006 0.000 0.248 139 G C 1.039 175.914 174.900 -0.041 0.000 0.991 139 G CA 1.313 46.385 45.100 -0.045 0.000 0.689 139 G HN 0.845 nan 8.290 nan 0.000 0.522 140 K N -0.055 120.313 120.400 -0.055 0.000 2.361 140 K HA 0.063 4.387 4.320 0.006 0.000 0.196 140 K C 2.182 178.685 176.600 -0.160 0.000 1.039 140 K CA 1.566 57.806 56.287 -0.078 0.000 1.001 140 K CB 0.080 32.544 32.500 -0.061 0.000 0.795 140 K HN 0.696 nan 8.250 nan 0.000 0.495 141 T N -1.541 112.898 114.554 -0.192 0.000 2.589 141 T HA 0.297 4.651 4.350 0.006 0.000 0.178 141 T C 0.587 174.881 174.700 -0.676 0.000 0.708 141 T CA -0.281 61.557 62.100 -0.437 0.000 1.734 141 T CB -0.197 68.561 68.868 -0.183 0.000 2.792 141 T HN -0.117 nan 8.240 nan 0.000 0.406 142 F N -0.775 119.211 119.950 0.060 0.000 2.631 142 F HA 0.644 5.175 4.527 0.006 0.000 0.350 142 F C 1.244 177.064 175.800 0.033 0.000 1.080 142 F CA -1.451 56.612 58.000 0.104 0.000 1.026 142 F CB 0.649 39.661 39.000 0.020 0.000 1.347 142 F HN 0.144 nan 8.300 nan 0.000 0.501 143 I N 0.424 121.128 120.570 0.225 0.000 2.394 143 I HA 0.010 4.183 4.170 0.006 0.000 0.251 143 I C 0.002 176.122 176.117 0.005 0.000 1.136 143 I CA 1.310 62.600 61.300 -0.017 0.000 1.425 143 I CB -0.002 37.960 38.000 -0.064 0.000 1.079 143 I HN 0.092 nan 8.210 nan 0.000 0.425 144 V N 0.692 120.633 119.914 0.045 0.000 2.623 144 V HA 0.702 4.825 4.120 0.006 0.000 0.304 144 V C 0.280 176.408 176.094 0.056 0.000 1.054 144 V CA -0.325 61.987 62.300 0.020 0.000 0.882 144 V CB 0.661 32.470 31.823 -0.025 0.000 1.002 144 V HN 0.583 nan 8.190 nan 0.000 0.424 145 G N 4.871 113.705 108.800 0.057 0.000 2.645 145 G HA2 -0.181 3.783 3.960 0.006 0.000 0.246 145 G HA3 -0.181 3.783 3.960 0.006 0.000 0.246 145 G C 0.025 175.013 174.900 0.147 0.000 1.322 145 G CA 0.441 45.584 45.100 0.072 0.000 0.898 145 G HN 1.182 nan 8.290 nan 0.000 0.573 146 D N -0.169 120.321 120.400 0.149 0.000 2.462 146 D HA 0.239 4.883 4.640 0.006 0.000 0.221 146 D C 0.835 177.323 176.300 0.313 0.000 1.173 146 D CA 0.784 54.934 54.000 0.250 0.000 0.831 146 D CB -0.060 40.824 40.800 0.140 0.000 1.001 146 D HN 1.022 nan 8.370 nan 0.000 0.499 147 Q N -0.548 119.302 119.800 0.083 0.000 2.397 147 Q HA 0.460 4.804 4.340 0.006 0.000 0.275 147 Q C -0.608 174.894 176.000 -0.829 0.000 1.090 147 Q CA -1.142 54.498 55.803 -0.272 0.000 0.809 147 Q CB 2.106 30.763 28.738 -0.135 0.000 1.362 147 Q HN 0.102 nan 8.270 nan 0.000 0.431 148 I N 2.147 121.876 120.570 -1.402 0.000 2.836 148 I HA 0.152 4.326 4.170 0.006 0.000 0.285 148 I C -0.364 175.449 176.117 -0.507 0.000 1.174 148 I CA 0.440 60.978 61.300 -1.270 0.000 1.405 148 I CB 0.805 38.201 38.000 -1.006 0.000 1.385 148 I HN 0.954 nan 8.210 nan 0.000 0.594 149 S N 4.859 120.333 115.700 -0.377 0.000 2.661 149 S HA 0.343 4.817 4.470 0.006 0.000 0.285 149 S C 0.518 175.017 174.600 -0.169 0.000 1.138 149 S CA -0.670 57.386 58.200 -0.240 0.000 0.855 149 S CB 1.132 64.134 63.200 -0.330 0.000 1.136 149 S HN 0.650 nan 8.310 nan 0.000 0.484 150 F N 0.269 120.163 119.950 -0.093 0.000 2.250 150 F HA 0.184 4.714 4.527 0.006 0.000 0.301 150 F C 2.174 177.955 175.800 -0.032 0.000 1.077 150 F CA 0.833 58.819 58.000 -0.023 0.000 1.348 150 F CB -1.075 37.805 39.000 -0.200 0.000 1.040 150 F HN 0.651 nan 8.300 nan 0.000 0.509 151 A N 0.624 122.981 122.820 -0.771 0.000 2.015 151 A HA -0.155 4.169 4.320 0.006 0.000 0.219 151 A C 2.031 179.509 177.584 -0.178 0.000 1.163 151 A CA 1.711 53.477 52.037 -0.451 0.000 0.646 151 A CB -0.935 17.741 19.000 -0.540 0.000 0.806 151 A HN 0.481 nan 8.150 nan 0.000 0.448 152 D N -1.059 119.228 120.400 -0.188 0.000 2.097 152 D HA -0.162 4.481 4.640 0.006 0.000 0.195 152 D C 1.662 177.867 176.300 -0.158 0.000 0.989 152 D CA 1.519 55.451 54.000 -0.114 0.000 0.827 152 D CB -0.280 40.373 40.800 -0.245 0.000 0.966 152 D HN 0.603 nan 8.370 nan 0.000 0.456 153 Y N 1.321 121.589 120.300 -0.052 0.000 2.181 153 Y HA -0.119 4.435 4.550 0.006 0.000 0.288 153 Y C 2.245 178.118 175.900 -0.045 0.000 1.146 153 Y CA 0.933 58.997 58.100 -0.060 0.000 1.164 153 Y CB -0.704 37.704 38.460 -0.087 0.000 0.982 153 Y HN 0.030 nan 8.280 nan 0.000 0.515 154 N N -0.045 118.721 118.700 0.110 0.000 2.106 154 N HA -0.188 4.555 4.740 0.006 0.000 0.188 154 N C 1.886 177.383 175.510 -0.021 0.000 1.029 154 N CA 0.858 53.935 53.050 0.046 0.000 0.848 154 N CB -0.177 38.343 38.487 0.055 0.000 1.007 154 N HN 0.208 nan 8.380 nan 0.000 0.423 155 L N 1.243 122.430 121.223 -0.060 0.000 2.046 155 L HA -0.077 4.266 4.340 0.006 0.000 0.208 155 L C 2.096 178.932 176.870 -0.057 0.000 1.077 155 L CA 1.219 55.969 54.840 -0.151 0.000 0.747 155 L CB -0.901 41.060 42.059 -0.163 0.000 0.896 155 L HN 0.243 nan 8.230 nan 0.000 0.432 156 L N -0.006 121.228 121.223 0.018 0.000 2.012 156 L HA -0.251 4.092 4.340 0.006 0.000 0.210 156 L C 2.192 179.070 176.870 0.014 0.000 1.073 156 L CA 2.415 57.256 54.840 0.002 0.000 0.748 156 L CB -1.087 40.927 42.059 -0.075 0.000 0.891 156 L HN 0.545 nan 8.230 nan 0.000 0.431 157 D N -1.095 119.325 120.400 0.033 0.000 2.123 157 D HA -0.259 4.385 4.640 0.006 0.000 0.196 157 D C 2.176 178.482 176.300 0.009 0.000 0.992 157 D CA 1.540 55.572 54.000 0.053 0.000 0.833 157 D CB -0.192 40.650 40.800 0.069 0.000 0.954 157 D HN 0.332 nan 8.370 nan 0.000 0.455 158 L N 0.043 121.249 121.223 -0.029 0.000 2.042 158 L HA -0.097 4.247 4.340 0.006 0.000 0.210 158 L C 2.137 179.036 176.870 0.048 0.000 1.076 158 L CA 1.494 56.316 54.840 -0.030 0.000 0.749 158 L CB -0.370 41.613 42.059 -0.127 0.000 0.893 158 L HN 0.203 nan 8.230 nan 0.000 0.432 159 L N -1.509 119.705 121.223 -0.015 0.000 2.056 159 L HA -0.211 4.133 4.340 0.006 0.000 0.207 159 L C 2.504 179.421 176.870 0.077 0.000 1.078 159 L CA 1.114 55.968 54.840 0.023 0.000 0.749 159 L CB -0.615 41.451 42.059 0.012 0.000 0.901 159 L HN 0.291 nan 8.230 nan 0.000 0.433 160 L N 0.356 121.614 121.223 0.059 0.000 2.012 160 L HA -0.233 4.111 4.340 0.006 0.000 0.210 160 L C 2.593 179.499 176.870 0.060 0.000 1.073 160 L CA 1.619 56.502 54.840 0.073 0.000 0.748 160 L CB -0.548 41.569 42.059 0.095 0.000 0.891 160 L HN 0.364 nan 8.230 nan 0.000 0.431 161 I N -3.539 117.031 120.570 -0.000 0.000 2.676 161 I HA -0.223 3.951 4.170 0.006 0.000 0.259 161 I C 2.076 178.112 176.117 -0.134 0.000 1.194 161 I CA 1.402 62.641 61.300 -0.102 0.000 1.473 161 I CB -0.594 37.218 38.000 -0.313 0.000 1.096 161 I HN 0.212 nan 8.210 nan 0.000 0.443 162 H N 1.271 120.315 119.070 -0.043 0.000 2.470 162 H HA 0.077 4.636 4.556 0.006 0.000 0.289 162 H C 2.044 177.428 175.328 0.093 0.000 1.033 162 H CA 1.115 57.197 56.048 0.058 0.000 1.331 162 H CB 0.163 29.961 29.762 0.060 0.000 1.414 162 H HN 0.405 nan 8.280 nan 0.000 0.545 163 E N 0.019 120.314 120.200 0.159 0.000 2.150 163 E HA -0.104 4.250 4.350 0.006 0.000 0.193 163 E C 2.024 178.685 176.600 0.103 0.000 0.985 163 E CA 0.915 57.391 56.400 0.128 0.000 0.814 163 E CB 0.166 29.928 29.700 0.103 0.000 0.752 163 E HN 0.281 nan 8.360 nan 0.000 0.466 164 V N 1.353 121.319 119.914 0.086 0.000 2.453 164 V HA -0.203 3.921 4.120 0.006 0.000 0.247 164 V C 2.295 178.443 176.094 0.089 0.000 1.048 164 V CA 1.090 63.436 62.300 0.076 0.000 1.049 164 V CB -0.258 31.603 31.823 0.062 0.000 0.672 164 V HN 0.185 nan 8.190 nan 0.000 0.457 165 L N 0.509 121.794 121.223 0.102 0.000 2.072 165 L HA 0.230 4.574 4.340 0.006 0.000 0.205 165 L C 1.250 178.191 176.870 0.117 0.000 1.079 165 L CA 2.011 56.920 54.840 0.115 0.000 0.752 165 L CB -0.260 41.864 42.059 0.109 0.000 0.906 165 L HN 0.199 nan 8.230 nan 0.000 0.436 166 A N -0.092 122.815 122.820 0.145 0.000 2.943 166 A HA 0.602 4.925 4.320 0.006 0.000 0.327 166 A C -2.585 175.076 177.584 0.127 0.000 1.141 166 A CA -1.225 50.898 52.037 0.143 0.000 0.773 166 A CB -0.314 18.802 19.000 0.193 0.000 1.143 166 A HN 0.091 nan 8.150 nan 0.000 0.463 167 P HA 0.239 nan 4.420 nan 0.000 0.262 167 P C 1.208 178.558 177.300 0.083 0.000 1.182 167 P CA 2.215 65.366 63.100 0.085 0.000 0.761 167 P CB 0.699 32.439 31.700 0.066 0.000 0.795 168 G N 2.352 111.203 108.800 0.085 0.000 2.176 168 G HA2 -0.363 3.601 3.960 0.006 0.000 0.253 168 G HA3 -0.363 3.601 3.960 0.006 0.000 0.253 168 G C 1.088 176.048 174.900 0.100 0.000 0.979 168 G CA 0.164 45.310 45.100 0.077 0.000 0.641 168 G HN 0.707 nan 8.290 nan 0.000 0.530 169 C N -1.106 118.276 119.300 0.137 0.000 2.422 169 C HA 0.416 4.880 4.460 0.006 0.000 0.286 169 C C 2.200 177.350 174.990 0.265 0.000 1.412 169 C CA 1.081 60.212 59.018 0.187 0.000 1.786 169 C CB -0.868 26.996 27.740 0.207 0.000 1.835 169 C HN 0.285 nan 8.230 nan 0.000 0.533 170 L N 0.969 122.324 121.223 0.220 0.000 2.607 170 L HA 0.217 4.561 4.340 0.006 0.000 0.228 170 L C 1.764 178.744 176.870 0.183 0.000 1.123 170 L CA 1.058 56.067 54.840 0.282 0.000 0.890 170 L CB -0.693 41.481 42.059 0.191 0.000 1.103 170 L HN 0.189 nan 8.230 nan 0.000 0.468 171 D N 0.360 120.812 120.400 0.087 0.000 2.144 171 D HA -0.113 4.530 4.640 0.006 0.000 0.199 171 D C 2.093 178.344 176.300 -0.082 0.000 0.984 171 D CA 1.422 55.429 54.000 0.011 0.000 0.834 171 D CB 0.202 41.002 40.800 -0.000 0.000 0.955 171 D HN 0.292 nan 8.370 nan 0.000 0.465 172 A N -0.471 122.212 122.820 -0.228 0.000 2.206 172 A HA 0.025 4.349 4.320 0.006 0.000 0.211 172 A C 0.153 177.287 177.584 -0.750 0.000 1.158 172 A CA 0.177 51.899 52.037 -0.525 0.000 0.761 172 A CB -0.300 18.256 19.000 -0.740 0.000 0.801 172 A HN 0.070 nan 8.150 nan 0.000 0.473 173 F N -0.078 119.879 119.950 0.012 0.000 2.451 173 F HA 0.330 4.861 4.527 0.006 0.000 0.367 173 F C -1.678 174.129 175.800 0.012 0.000 1.100 173 F CA -2.508 55.498 58.000 0.009 0.000 1.171 173 F CB 1.339 40.347 39.000 0.014 0.000 1.405 173 F HN -0.004 nan 8.300 nan 0.000 0.482 174 P HA -0.195 nan 4.420 nan 0.000 0.216 174 P C 1.727 179.077 177.300 0.083 0.000 1.150 174 P CA 1.193 64.335 63.100 0.070 0.000 0.837 174 P CB 0.658 32.376 31.700 0.029 0.000 0.786 175 L N -0.991 120.285 121.223 0.088 0.000 2.056 175 L HA -0.060 4.284 4.340 0.006 0.000 0.207 175 L C 2.800 179.718 176.870 0.081 0.000 1.078 175 L CA 1.460 56.336 54.840 0.059 0.000 0.749 175 L CB -1.799 40.274 42.059 0.024 0.000 0.901 175 L HN -0.098 nan 8.230 nan 0.000 0.433 176 L N -1.816 119.466 121.223 0.098 0.000 2.056 176 L HA -0.200 4.144 4.340 0.006 0.000 0.207 176 L C 2.567 179.544 176.870 0.179 0.000 1.078 176 L CA 0.964 55.867 54.840 0.105 0.000 0.749 176 L CB -0.507 41.594 42.059 0.070 0.000 0.901 176 L HN 0.203 nan 8.230 nan 0.000 0.433 177 S N -0.173 115.618 115.700 0.152 0.000 2.353 177 S HA -0.223 4.250 4.470 0.006 0.000 0.222 177 S C 2.139 176.796 174.600 0.096 0.000 1.035 177 S CA 1.467 59.738 58.200 0.119 0.000 1.025 177 S CB -0.272 62.987 63.200 0.098 0.000 0.902 177 S HN 0.509 nan 8.310 nan 0.000 0.440 178 A N 0.044 122.917 122.820 0.089 0.000 1.933 178 A HA -0.124 4.199 4.320 0.006 0.000 0.218 178 A C 1.939 179.566 177.584 0.072 0.000 1.175 178 A CA 1.697 53.770 52.037 0.060 0.000 0.628 178 A CB -0.920 18.107 19.000 0.044 0.000 0.814 178 A HN 0.651 nan 8.150 nan 0.000 0.444 179 Y N 0.676 120.954 120.300 -0.037 0.000 2.145 179 Y HA -0.198 4.355 4.550 0.006 0.000 0.286 179 Y C 2.314 178.183 175.900 -0.053 0.000 1.145 179 Y CA 2.044 60.106 58.100 -0.063 0.000 1.148 179 Y CB -0.470 37.956 38.460 -0.055 0.000 0.981 179 Y HN 0.061 nan 8.280 nan 0.000 0.507 180 V N 0.339 120.258 119.914 0.009 0.000 2.287 180 V HA -0.294 3.830 4.120 0.006 0.000 0.248 180 V C 2.654 178.687 176.094 -0.101 0.000 1.053 180 V CA 2.050 64.296 62.300 -0.090 0.000 1.027 180 V CB -1.646 30.192 31.823 0.025 0.000 0.646 180 V HN 0.642 nan 8.190 nan 0.000 0.447 181 G N -0.568 108.207 108.800 -0.042 0.000 2.446 181 G HA2 -0.319 3.645 3.960 0.006 0.000 0.217 181 G HA3 -0.319 3.645 3.960 0.006 0.000 0.217 181 G C 1.731 176.589 174.900 -0.070 0.000 1.168 181 G CA 1.064 46.141 45.100 -0.039 0.000 0.771 181 G HN 0.423 nan 8.290 nan 0.000 0.551 182 R N -0.125 120.318 120.500 -0.095 0.000 2.073 182 R HA 0.063 4.407 4.340 0.006 0.000 0.234 182 R C 2.602 178.813 176.300 -0.148 0.000 1.134 182 R CA 1.115 57.144 56.100 -0.117 0.000 0.952 182 R CB -0.366 29.852 30.300 -0.137 0.000 0.850 182 R HN 0.382 nan 8.270 nan 0.000 0.433 183 L N 0.132 121.209 121.223 -0.243 0.000 2.093 183 L HA -0.102 4.242 4.340 0.006 0.000 0.208 183 L C 2.353 179.148 176.870 -0.124 0.000 1.085 183 L CA 1.168 55.872 54.840 -0.227 0.000 0.755 183 L CB -0.322 41.484 42.059 -0.421 0.000 0.904 183 L HN 0.228 nan 8.230 nan 0.000 0.435 184 S N 0.039 115.670 115.700 -0.114 0.000 2.469 184 S HA -0.091 4.383 4.470 0.006 0.000 0.238 184 S C 1.948 176.528 174.600 -0.034 0.000 0.998 184 S CA 1.026 59.189 58.200 -0.061 0.000 0.957 184 S CB -0.092 63.076 63.200 -0.053 0.000 0.764 184 S HN 0.487 nan 8.310 nan 0.000 0.514 185 A N 1.156 123.953 122.820 -0.039 0.000 2.178 185 A HA 0.164 4.488 4.320 0.006 0.000 0.211 185 A C 0.918 178.500 177.584 -0.003 0.000 1.157 185 A CA -0.108 51.917 52.037 -0.019 0.000 0.780 185 A CB -0.077 18.908 19.000 -0.025 0.000 0.828 185 A HN 0.348 nan 8.150 nan 0.000 0.476 186 R N 0.655 121.155 120.500 -0.000 0.000 2.504 186 R HA 0.094 4.438 4.340 0.006 0.000 0.291 186 R C -1.747 174.576 176.300 0.038 0.000 0.974 186 R CA -1.028 55.088 56.100 0.027 0.000 1.077 186 R CB -0.003 30.324 30.300 0.045 0.000 0.926 186 R HN 0.169 nan 8.270 nan 0.000 0.407 187 P HA -0.315 nan 4.420 nan 0.000 0.216 187 P C 0.513 177.848 177.300 0.058 0.000 1.151 187 P CA 1.683 64.808 63.100 0.042 0.000 0.953 187 P CB 0.155 31.879 31.700 0.040 0.000 0.789 188 K N -0.978 119.463 120.400 0.068 0.000 2.103 188 K HA -0.119 4.205 4.320 0.006 0.000 0.207 188 K C 2.217 178.890 176.600 0.121 0.000 1.048 188 K CA 1.047 57.388 56.287 0.089 0.000 0.930 188 K CB -0.795 31.752 32.500 0.077 0.000 0.716 188 K HN 0.141 nan 8.250 nan 0.000 0.444 189 L N 1.360 122.647 121.223 0.106 0.000 2.056 189 L HA -0.185 4.159 4.340 0.006 0.000 0.207 189 L C 2.561 179.497 176.870 0.110 0.000 1.078 189 L CA 1.385 56.301 54.840 0.127 0.000 0.749 189 L CB -0.214 41.909 42.059 0.106 0.000 0.901 189 L HN 0.195 nan 8.230 nan 0.000 0.433 190 K N -0.092 120.345 120.400 0.061 0.000 2.026 190 K HA -0.204 4.120 4.320 0.006 0.000 0.208 190 K C 1.998 178.617 176.600 0.031 0.000 1.048 190 K CA 1.448 57.751 56.287 0.026 0.000 0.929 190 K CB -0.080 32.431 32.500 0.019 0.000 0.713 190 K HN 0.352 nan 8.250 nan 0.000 0.439 191 A N 0.819 123.678 122.820 0.065 0.000 1.877 191 A HA -0.184 4.140 4.320 0.006 0.000 0.216 191 A C 2.017 179.652 177.584 0.084 0.000 1.186 191 A CA 1.502 53.579 52.037 0.068 0.000 0.620 191 A CB -0.864 18.187 19.000 0.085 0.000 0.822 191 A HN 0.537 nan 8.150 nan 0.000 0.443 192 F N 0.575 120.524 119.950 -0.002 0.000 2.102 192 F HA -0.114 4.416 4.527 0.006 0.000 0.298 192 F C 1.860 177.614 175.800 -0.076 0.000 1.105 192 F CA 1.681 59.686 58.000 0.008 0.000 1.239 192 F CB -0.296 38.726 39.000 0.038 0.000 0.991 192 F HN 0.129 nan 8.300 nan 0.000 0.474 193 L N -0.202 120.871 121.223 -0.249 0.000 2.191 193 L HA -0.160 4.184 4.340 0.006 0.000 0.212 193 L C 2.559 179.270 176.870 -0.264 0.000 1.103 193 L CA 1.019 55.517 54.840 -0.569 0.000 0.769 193 L CB -0.946 40.885 42.059 -0.380 0.000 0.908 193 L HN 0.284 nan 8.230 nan 0.000 0.438 194 A N -0.617 122.126 122.820 -0.128 0.000 2.081 194 A HA 0.011 4.335 4.320 0.006 0.000 0.214 194 A C 1.433 178.995 177.584 -0.037 0.000 1.158 194 A CA 0.496 52.507 52.037 -0.043 0.000 0.724 194 A CB -0.242 18.746 19.000 -0.020 0.000 0.826 194 A HN 0.414 nan 8.150 nan 0.000 0.463 195 S N 0.004 115.652 115.700 -0.088 0.000 2.572 195 S HA 0.247 4.721 4.470 0.006 0.000 0.279 195 S C -1.577 172.990 174.600 -0.054 0.000 1.341 195 S CA -0.617 57.540 58.200 -0.073 0.000 1.043 195 S CB 0.726 63.868 63.200 -0.097 0.000 0.887 195 S HN 0.087 nan 8.310 nan 0.000 0.516 196 P HA -0.120 nan 4.420 nan 0.000 0.218 196 P C 1.366 178.652 177.300 -0.023 0.000 1.148 196 P CA 1.308 64.396 63.100 -0.019 0.000 0.822 196 P CB -0.006 31.686 31.700 -0.013 0.000 0.784 197 E N -1.766 118.417 120.200 -0.028 0.000 2.130 197 E HA -0.251 4.102 4.350 0.006 0.000 0.196 197 E C 1.730 178.332 176.600 0.004 0.000 0.998 197 E CA 1.117 57.520 56.400 0.005 0.000 0.806 197 E CB -0.321 29.399 29.700 0.033 0.000 0.738 197 E HN 0.283 nan 8.360 nan 0.000 0.459 198 Y N -0.611 119.532 120.300 -0.262 0.000 2.284 198 Y HA 0.015 4.569 4.550 0.007 0.000 0.293 198 Y C 2.009 177.835 175.900 -0.124 0.000 1.140 198 Y CA 0.766 58.707 58.100 -0.265 0.000 1.153 198 Y CB -0.116 37.968 38.460 -0.627 0.000 1.114 198 Y HN -0.145 nan 8.280 nan 0.000 0.521 199 V N 1.628 121.555 119.914 0.022 0.000 2.392 199 V HA -0.303 3.821 4.120 0.006 0.000 0.249 199 V C 1.177 177.219 176.094 -0.085 0.000 1.059 199 V CA 2.159 64.445 62.300 -0.022 0.000 1.051 199 V CB -0.689 31.162 31.823 0.047 0.000 0.658 199 V HN 0.466 nan 8.190 nan 0.000 0.455 200 N N -0.104 118.557 118.700 -0.064 0.000 2.370 200 N HA 0.137 4.881 4.740 0.006 0.000 0.198 200 N C -0.109 175.366 175.510 -0.058 0.000 1.156 200 N CA 0.148 53.168 53.050 -0.050 0.000 0.839 200 N CB 0.205 38.676 38.487 -0.026 0.000 0.989 200 N HN 0.282 nan 8.380 nan 0.000 0.468 201 L N 2.077 123.240 121.223 -0.100 0.000 2.309 201 L HA 0.471 4.815 4.340 0.006 0.000 0.282 201 L C -2.063 174.743 176.870 -0.106 0.000 1.036 201 L CA -2.298 52.495 54.840 -0.079 0.000 0.806 201 L CB 1.392 43.410 42.059 -0.068 0.000 1.220 201 L HN -0.058 nan 8.230 nan 0.000 0.429 202 P HA 0.239 nan 4.420 nan 0.000 0.277 202 P C 1.046 178.317 177.300 -0.047 0.000 1.240 202 P CA -0.252 62.810 63.100 -0.062 0.000 0.798 202 P CB 1.185 32.856 31.700 -0.048 0.000 0.979 203 I N 0.939 121.483 120.570 -0.043 0.000 2.179 203 I HA -0.226 3.947 4.170 0.006 0.000 0.242 203 I C 0.999 177.158 176.117 0.069 0.000 1.088 203 I CA 1.655 62.958 61.300 0.005 0.000 1.357 203 I CB -0.401 37.618 38.000 0.031 0.000 1.051 203 I HN 0.456 nan 8.210 nan 0.000 0.409 204 N N -0.800 117.916 118.700 0.028 0.000 2.619 204 N HA 0.361 5.104 4.740 0.006 0.000 0.294 204 N C 0.673 176.193 175.510 0.017 0.000 1.279 204 N CA -0.086 52.991 53.050 0.044 0.000 0.867 204 N CB 1.041 39.447 38.487 -0.136 0.000 1.329 204 N HN -0.018 nan 8.380 nan 0.000 0.557 205 G N -0.589 108.275 108.800 0.107 0.000 2.777 205 G HA2 -0.124 3.839 3.960 0.006 0.000 0.211 205 G HA3 -0.124 3.839 3.960 0.006 0.000 0.211 205 G C 0.525 175.425 174.900 0.000 0.000 1.149 205 G CA 0.166 45.288 45.100 0.037 0.000 0.785 205 G HN 0.678 nan 8.290 nan 0.000 0.536 206 N N -0.334 118.327 118.700 -0.065 0.000 2.238 206 N HA 0.211 4.955 4.740 0.006 0.000 0.222 206 N C 1.378 176.779 175.510 -0.182 0.000 1.133 206 N CA 0.115 53.094 53.050 -0.118 0.000 0.854 206 N CB 0.044 38.445 38.487 -0.143 0.000 1.041 206 N HN 0.276 nan 8.380 nan 0.000 0.510 207 G N 0.121 108.819 108.800 -0.171 0.000 2.168 207 G HA2 -0.322 3.642 3.960 0.006 0.000 0.263 207 G HA3 -0.322 3.642 3.960 0.006 0.000 0.263 207 G C -0.278 174.474 174.900 -0.246 0.000 0.977 207 G CA 0.486 45.483 45.100 -0.171 0.000 0.659 207 G HN 0.504 nan 8.290 nan 0.000 0.533 208 K N 0.240 120.432 120.400 -0.347 0.000 2.118 208 K HA 0.666 4.990 4.320 0.006 0.000 0.254 208 K C 0.437 176.834 176.600 -0.339 0.000 0.961 208 K CA -0.283 55.704 56.287 -0.501 0.000 0.876 208 K CB 1.348 33.378 32.500 -0.782 0.000 1.077 208 K HN 0.668 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.655 119.800 -0.242 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 209 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481