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 11gs_1_A 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 0.000 177.071 177.300 -0.382 0.000 1.155 2 P CA 0.000 62.892 63.100 -0.347 0.000 0.800 2 P CB 0.000 31.584 31.700 -0.192 0.000 0.726 3 Y N -0.270 120.011 120.300 -0.032 0.000 2.457 3 Y HA 0.700 5.254 4.550 0.007 0.000 0.333 3 Y C 0.209 176.005 175.900 -0.174 0.000 1.119 3 Y CA -0.170 57.819 58.100 -0.184 0.000 1.143 3 Y CB 2.103 40.559 38.460 -0.008 0.000 1.230 3 Y HN 0.113 nan 8.280 nan 0.000 0.469 4 T N 1.954 116.341 114.554 -0.278 0.000 3.109 4 T HA 0.408 4.762 4.350 0.006 0.000 0.311 4 T C -1.430 173.135 174.700 -0.224 0.000 1.011 4 T CA -0.708 61.313 62.100 -0.132 0.000 1.026 4 T CB 1.021 69.812 68.868 -0.129 0.000 1.047 4 T HN 0.575 nan 8.240 nan 0.000 0.448 5 V N 3.039 123.009 119.914 0.093 0.000 2.398 5 V HA 0.843 4.966 4.120 0.006 0.000 0.286 5 V C -0.756 175.419 176.094 0.136 0.000 1.026 5 V CA -0.463 61.939 62.300 0.169 0.000 0.868 5 V CB 1.275 33.248 31.823 0.249 0.000 0.982 5 V HN 0.642 nan 8.190 nan 0.000 0.443 6 V N 7.953 127.923 119.914 0.094 0.000 2.347 6 V HA 0.639 4.762 4.120 0.006 0.000 0.280 6 V C -0.504 175.648 176.094 0.097 0.000 1.021 6 V CA -0.255 62.085 62.300 0.067 0.000 0.847 6 V CB 0.710 32.549 31.823 0.028 0.000 0.990 6 V HN 0.993 nan 8.190 nan 0.000 0.444 7 Y N 4.333 124.537 120.300 -0.161 0.000 2.788 7 Y HA 0.632 5.185 4.550 0.005 0.000 0.335 7 Y C -0.909 174.778 175.900 -0.354 0.000 1.287 7 Y CA -1.784 56.128 58.100 -0.313 0.000 1.068 7 Y CB 1.419 39.829 38.460 -0.083 0.000 1.340 7 Y HN 0.462 nan 8.280 nan 0.000 0.449 8 F N 3.404 123.001 119.950 -0.587 0.000 2.375 8 F HA 0.416 4.947 4.527 0.007 0.000 0.313 8 F C -1.711 173.979 175.800 -0.184 0.000 1.176 8 F CA -1.932 55.810 58.000 -0.431 0.000 1.142 8 F CB 0.070 38.695 39.000 -0.625 0.000 1.275 8 F HN 0.171 nan 8.300 nan 0.000 0.544 9 P HA 0.158 nan 4.420 nan 0.000 0.225 9 P C -1.069 176.285 177.300 0.091 0.000 1.813 9 P CA 0.229 63.390 63.100 0.103 0.000 1.013 9 P CB -0.029 31.714 31.700 0.072 0.000 1.961 10 V N -0.877 119.126 119.914 0.149 0.000 3.147 10 V HA 0.464 4.588 4.120 0.006 0.000 0.306 10 V C 1.221 177.487 176.094 0.286 0.000 1.209 10 V CA -1.176 61.214 62.300 0.150 0.000 1.023 10 V CB 2.442 34.332 31.823 0.112 0.000 1.059 10 V HN -0.025 nan 8.190 nan 0.000 0.435 11 R N 1.818 122.428 120.500 0.183 0.000 2.056 11 R HA 0.268 4.612 4.340 0.006 0.000 0.227 11 R C 1.764 178.226 176.300 0.270 0.000 1.149 11 R CA 1.381 57.588 56.100 0.179 0.000 0.937 11 R CB -0.845 29.479 30.300 0.041 0.000 0.835 11 R HN 1.449 nan 8.270 nan 0.000 0.430 12 G N 1.393 110.354 108.800 0.268 0.000 2.660 12 G HA2 -0.414 3.550 3.960 0.006 0.000 0.338 12 G HA3 -0.414 3.550 3.960 0.006 0.000 0.338 12 G C 0.504 175.510 174.900 0.176 0.000 1.336 12 G CA 0.988 46.272 45.100 0.306 0.000 0.990 12 G HN 0.418 nan 8.290 nan 0.000 0.537 13 R N -0.619 119.970 120.500 0.149 0.000 2.328 13 R HA 0.185 4.528 4.340 0.006 0.000 0.200 13 R C 1.797 177.947 176.300 -0.249 0.000 0.983 13 R CA 0.740 56.819 56.100 -0.036 0.000 1.062 13 R CB -0.399 29.913 30.300 0.019 0.000 0.956 13 R HN 0.400 nan 8.270 nan 0.000 0.479 14 C N -1.273 117.818 119.300 -0.349 0.000 3.019 14 C HA 0.297 4.760 4.460 0.006 0.000 0.295 14 C C 2.527 177.452 174.990 -0.107 0.000 1.256 14 C CA -0.147 58.663 59.018 -0.346 0.000 1.706 14 C CB 0.128 27.553 27.740 -0.525 0.000 2.153 14 C HN 0.542 nan 8.230 nan 0.000 0.618 15 A N 1.694 124.526 122.820 0.021 0.000 1.873 15 A HA -0.105 4.218 4.320 0.006 0.000 0.218 15 A C 2.354 180.008 177.584 0.116 0.000 1.193 15 A CA 2.502 54.640 52.037 0.169 0.000 0.629 15 A CB -1.044 18.081 19.000 0.207 0.000 0.826 15 A HN 0.571 nan 8.150 nan 0.000 0.447 16 A N 0.218 123.056 122.820 0.030 0.000 1.851 16 A HA -0.048 4.276 4.320 0.006 0.000 0.216 16 A C 2.165 179.658 177.584 -0.152 0.000 1.195 16 A CA 1.988 54.025 52.037 -0.000 0.000 0.622 16 A CB -1.011 17.994 19.000 0.009 0.000 0.831 16 A HN 1.186 nan 8.150 nan 0.000 0.444 17 L N -1.737 119.339 121.223 -0.245 0.000 2.187 17 L HA -0.074 4.269 4.340 0.006 0.000 0.213 17 L C 2.155 178.675 176.870 -0.584 0.000 1.100 17 L CA 2.138 56.717 54.840 -0.434 0.000 0.765 17 L CB -0.656 41.115 42.059 -0.480 0.000 0.904 17 L HN 0.222 nan 8.230 nan 0.000 0.437 18 R N -0.306 119.926 120.500 -0.446 0.000 2.073 18 R HA 0.064 4.408 4.340 0.006 0.000 0.229 18 R C 2.299 178.161 176.300 -0.730 0.000 1.120 18 R CA 1.763 57.509 56.100 -0.590 0.000 0.967 18 R CB -0.436 29.870 30.300 0.010 0.000 0.862 18 R HN 0.415 nan 8.270 nan 0.000 0.436 19 M N 0.568 119.941 119.600 -0.378 0.000 2.108 19 M HA -0.200 4.284 4.480 0.006 0.000 0.261 19 M C 2.388 178.317 176.300 -0.618 0.000 1.066 19 M CA 1.588 56.696 55.300 -0.319 0.000 1.107 19 M CB -0.427 32.212 32.600 0.066 0.000 1.356 19 M HN 0.225 nan 8.290 nan 0.000 0.406 20 L N 0.798 121.436 121.223 -0.974 0.000 1.970 20 L HA -0.257 4.087 4.340 0.006 0.000 0.212 20 L C 2.339 178.700 176.870 -0.849 0.000 1.071 20 L CA 1.579 55.519 54.840 -1.500 0.000 0.751 20 L CB -0.335 41.018 42.059 -1.177 0.000 0.889 20 L HN 0.247 nan 8.230 nan 0.000 0.432 21 L N -0.241 120.509 121.223 -0.789 0.000 1.990 21 L HA -0.284 4.060 4.340 0.006 0.000 0.213 21 L C 2.849 179.521 176.870 -0.329 0.000 1.072 21 L CA 1.501 55.964 54.840 -0.628 0.000 0.755 21 L CB -0.959 40.442 42.059 -1.095 0.000 0.889 21 L HN 0.444 nan 8.230 nan 0.000 0.432 22 A N -0.176 122.400 122.820 -0.406 0.000 1.865 22 A HA -0.319 4.004 4.320 0.006 0.000 0.217 22 A C 2.008 179.536 177.584 -0.093 0.000 1.191 22 A CA 2.306 54.256 52.037 -0.146 0.000 0.623 22 A CB -0.843 17.826 19.000 -0.552 0.000 0.826 22 A HN 0.443 nan 8.150 nan 0.000 0.444 23 D N -1.051 119.261 120.400 -0.146 0.000 2.182 23 D HA -0.120 4.524 4.640 0.006 0.000 0.201 23 D C 1.756 178.059 176.300 0.005 0.000 0.986 23 D CA 1.075 55.077 54.000 0.004 0.000 0.847 23 D CB -0.042 40.869 40.800 0.186 0.000 0.942 23 D HN 0.321 nan 8.370 nan 0.000 0.467 24 Q N -0.688 119.069 119.800 -0.072 0.000 2.415 24 Q HA 0.192 4.536 4.340 0.006 0.000 0.206 24 Q C 1.259 177.265 176.000 0.009 0.000 0.946 24 Q CA 0.678 56.462 55.803 -0.033 0.000 0.951 24 Q CB 0.383 29.069 28.738 -0.087 0.000 1.026 24 Q HN 0.387 nan 8.270 nan 0.000 0.510 25 G N 1.212 110.028 108.800 0.028 0.000 2.179 25 G HA2 -0.235 3.729 3.960 0.006 0.000 0.257 25 G HA3 -0.235 3.729 3.960 0.006 0.000 0.257 25 G C 0.059 175.019 174.900 0.100 0.000 1.010 25 G CA 0.089 45.226 45.100 0.062 0.000 0.736 25 G HN 0.209 nan 8.290 nan 0.000 0.513 26 Q N 0.002 119.882 119.800 0.133 0.000 2.260 26 Q HA 0.635 4.978 4.340 0.006 0.000 0.242 26 Q C 0.115 176.344 176.000 0.382 0.000 0.932 26 Q CA -0.123 55.820 55.803 0.234 0.000 0.891 26 Q CB 1.642 30.515 28.738 0.225 0.000 1.222 26 Q HN 0.246 nan 8.270 nan 0.000 0.453 27 S N 1.493 117.412 115.700 0.366 0.000 2.509 27 S HA 0.726 5.199 4.470 0.006 0.000 0.297 27 S C -0.952 173.946 174.600 0.497 0.000 1.118 27 S CA -0.765 57.619 58.200 0.308 0.000 1.074 27 S CB 0.673 63.938 63.200 0.107 0.000 1.038 27 S HN 0.560 nan 8.310 nan 0.000 0.498 28 W N 1.940 123.295 121.300 0.091 0.000 3.137 28 W HA 0.761 5.425 4.660 0.006 0.000 0.324 28 W C -1.369 175.179 176.519 0.049 0.000 1.253 28 W CA -1.113 56.293 57.345 0.101 0.000 1.183 28 W CB 0.599 30.144 29.460 0.142 0.000 1.424 28 W HN 0.489 nan 8.180 nan 0.000 0.566 29 K N 1.643 122.136 120.400 0.155 0.000 2.138 29 K HA 0.375 4.699 4.320 0.006 0.000 0.263 29 K C -0.710 175.969 176.600 0.132 0.000 0.965 29 K CA -0.114 56.189 56.287 0.027 0.000 0.868 29 K CB 1.439 33.950 32.500 0.018 0.000 1.083 29 K HN 0.432 nan 8.250 nan 0.000 0.443 30 E N 3.402 123.640 120.200 0.063 0.000 2.092 30 E HA 0.139 4.492 4.350 0.006 0.000 0.271 30 E C -0.845 175.808 176.600 0.088 0.000 0.919 30 E CA -0.502 55.982 56.400 0.139 0.000 0.760 30 E CB 1.465 31.245 29.700 0.133 0.000 1.106 30 E HN 0.542 nan 8.360 nan 0.000 0.408 31 E N 2.527 122.782 120.200 0.091 0.000 2.014 31 E HA 0.204 4.558 4.350 0.006 0.000 0.275 31 E C -0.420 176.215 176.600 0.058 0.000 0.997 31 E CA -0.556 55.878 56.400 0.056 0.000 0.804 31 E CB 1.574 31.297 29.700 0.038 0.000 1.090 31 E HN 0.168 nan 8.360 nan 0.000 0.401 32 V N 3.783 123.729 119.914 0.054 0.000 2.488 32 V HA 0.146 4.269 4.120 0.006 0.000 0.277 32 V C 0.374 176.484 176.094 0.026 0.000 1.046 32 V CA -0.515 61.814 62.300 0.048 0.000 0.986 32 V CB 1.413 33.272 31.823 0.059 0.000 0.989 32 V HN 0.294 nan 8.190 nan 0.000 0.475 33 V N 4.782 124.684 119.914 -0.021 0.000 2.417 33 V HA 0.476 4.600 4.120 0.006 0.000 0.291 33 V C 0.447 176.605 176.094 0.107 0.000 1.024 33 V CA -0.475 61.823 62.300 -0.004 0.000 0.861 33 V CB 1.977 33.692 31.823 -0.181 0.000 0.985 33 V HN 1.035 nan 8.190 nan 0.000 0.436 34 T N 1.343 115.987 114.554 0.151 0.000 2.927 34 T HA 0.375 4.729 4.350 0.006 0.000 0.281 34 T C 1.154 175.994 174.700 0.233 0.000 0.998 34 T CA -0.258 61.942 62.100 0.167 0.000 1.019 34 T CB 1.839 70.773 68.868 0.109 0.000 1.061 34 T HN 0.249 nan 8.240 nan 0.000 0.518 35 V N 1.103 121.118 119.914 0.168 0.000 2.392 35 V HA -0.184 3.939 4.120 0.006 0.000 0.249 35 V C 2.338 178.550 176.094 0.196 0.000 1.059 35 V CA 2.304 64.704 62.300 0.165 0.000 1.051 35 V CB -0.940 30.917 31.823 0.057 0.000 0.658 35 V HN 0.967 nan 8.190 nan 0.000 0.455 36 E N -0.251 120.033 120.200 0.141 0.000 2.047 36 E HA -0.163 4.191 4.350 0.006 0.000 0.191 36 E C 2.232 178.914 176.600 0.136 0.000 0.987 36 E CA 1.975 58.443 56.400 0.113 0.000 0.799 36 E CB -0.657 29.089 29.700 0.076 0.000 0.752 36 E HN 0.613 nan 8.360 nan 0.000 0.449 37 T N 0.393 115.045 114.554 0.163 0.000 2.759 37 T HA -0.190 4.164 4.350 0.006 0.000 0.269 37 T C 1.257 176.101 174.700 0.240 0.000 1.042 37 T CA 1.060 63.261 62.100 0.168 0.000 1.140 37 T CB -0.309 68.658 68.868 0.166 0.000 0.864 37 T HN 0.382 nan 8.240 nan 0.000 0.455 38 W N 1.663 123.023 121.300 0.101 0.000 2.407 38 W HA -0.052 4.612 4.660 0.006 0.000 0.305 38 W C 1.811 178.378 176.519 0.082 0.000 1.196 38 W CA 0.705 58.127 57.345 0.128 0.000 1.311 38 W CB -0.117 29.500 29.460 0.261 0.000 1.135 38 W HN 0.290 nan 8.180 nan 0.000 0.514 39 Q N 0.204 120.111 119.800 0.177 0.000 2.541 39 Q HA -0.183 4.161 4.340 0.006 0.000 0.215 39 Q C 1.847 177.827 176.000 -0.034 0.000 0.977 39 Q CA 0.751 56.574 55.803 0.033 0.000 0.934 39 Q CB -0.136 28.650 28.738 0.080 0.000 0.988 39 Q HN 0.316 nan 8.270 nan 0.000 0.521 40 E N -0.327 119.854 120.200 -0.032 0.000 2.299 40 E HA -0.101 4.253 4.350 0.006 0.000 0.193 40 E C 1.242 177.779 176.600 -0.105 0.000 0.998 40 E CA 0.930 57.303 56.400 -0.044 0.000 0.851 40 E CB 0.203 29.898 29.700 -0.009 0.000 0.795 40 E HN 0.450 nan 8.360 nan 0.000 0.492 41 G N 0.642 109.319 108.800 -0.206 0.000 2.320 41 G HA2 -0.432 3.532 3.960 0.006 0.000 0.242 41 G HA3 -0.432 3.532 3.960 0.006 0.000 0.242 41 G C 1.324 176.080 174.900 -0.239 0.000 1.033 41 G CA 1.267 46.205 45.100 -0.270 0.000 0.620 41 G HN 0.483 nan 8.290 nan 0.000 0.517 42 S N 0.557 116.168 115.700 -0.147 0.000 2.359 42 S HA -0.040 4.433 4.470 0.006 0.000 0.222 42 S C 2.201 176.741 174.600 -0.099 0.000 1.038 42 S CA 1.606 59.747 58.200 -0.097 0.000 1.051 42 S CB -0.439 62.734 63.200 -0.046 0.000 0.944 42 S HN 0.697 nan 8.310 nan 0.000 0.433 43 L N 1.894 123.064 121.223 -0.088 0.000 2.093 43 L HA -0.001 4.342 4.340 0.006 0.000 0.208 43 L C 2.634 179.438 176.870 -0.110 0.000 1.085 43 L CA 2.022 56.858 54.840 -0.007 0.000 0.755 43 L CB -0.940 41.211 42.059 0.153 0.000 0.904 43 L HN 0.470 nan 8.230 nan 0.000 0.435 44 K N -0.189 119.892 120.400 -0.531 0.000 2.063 44 K HA -0.196 4.127 4.320 0.006 0.000 0.208 44 K C 1.978 178.423 176.600 -0.259 0.000 1.048 44 K CA 1.634 57.483 56.287 -0.730 0.000 0.928 44 K CB -0.036 31.769 32.500 -1.158 0.000 0.713 44 K HN 0.380 nan 8.250 nan 0.000 0.442 45 A N 0.685 123.377 122.820 -0.214 0.000 1.969 45 A HA -0.130 4.194 4.320 0.006 0.000 0.218 45 A C 2.000 179.532 177.584 -0.087 0.000 1.169 45 A CA 1.977 53.937 52.037 -0.128 0.000 0.635 45 A CB -0.558 18.375 19.000 -0.110 0.000 0.810 45 A HN 0.541 nan 8.150 nan 0.000 0.445 46 S N -1.704 113.965 115.700 -0.053 0.000 2.522 46 S HA 0.020 4.493 4.470 0.006 0.000 0.227 46 S C 0.627 175.223 174.600 -0.007 0.000 0.986 46 S CA 0.210 58.405 58.200 -0.009 0.000 0.929 46 S CB -1.088 62.135 63.200 0.039 0.000 0.769 46 S HN 0.435 nan 8.310 nan 0.000 0.529 47 C N 2.435 121.712 119.300 -0.039 0.000 2.514 47 C HA 0.411 4.875 4.460 0.006 0.000 0.392 47 C C 1.837 176.519 174.990 -0.514 0.000 1.294 47 C CA -0.822 58.058 59.018 -0.231 0.000 1.957 47 C CB 0.100 27.891 27.740 0.085 0.000 2.541 47 C HN 0.580 nan 8.230 nan 0.000 0.569 48 L N 3.491 124.061 121.223 -1.088 0.000 2.034 48 L HA -0.187 4.157 4.340 0.006 0.000 0.217 48 L C 1.187 177.648 176.870 -0.682 0.000 1.077 48 L CA 2.333 56.654 54.840 -0.864 0.000 0.769 48 L CB -0.465 40.955 42.059 -1.064 0.000 0.890 48 L HN 0.800 nan 8.230 nan 0.000 0.435 49 Y N -0.503 119.642 120.300 -0.259 0.000 2.720 49 Y HA 0.472 5.027 4.550 0.007 0.000 0.277 49 Y C 1.534 177.431 175.900 -0.004 0.000 1.144 49 Y CA -0.308 57.743 58.100 -0.082 0.000 1.221 49 Y CB -0.200 38.245 38.460 -0.025 0.000 1.163 49 Y HN 0.210 nan 8.280 nan 0.000 0.537 50 G N 0.754 109.593 108.800 0.064 0.000 2.258 50 G HA2 -0.278 3.685 3.960 0.006 0.000 0.274 50 G HA3 -0.278 3.685 3.960 0.006 0.000 0.274 50 G C -0.004 175.140 174.900 0.407 0.000 1.021 50 G CA 0.457 45.646 45.100 0.148 0.000 0.798 50 G HN 0.450 nan 8.290 nan 0.000 0.507 51 Q N -1.701 118.350 119.800 0.418 0.000 2.501 51 Q HA 0.742 5.085 4.340 0.006 0.000 0.288 51 Q C -0.209 176.017 176.000 0.376 0.000 1.051 51 Q CA -1.001 55.075 55.803 0.455 0.000 0.788 51 Q CB 1.899 30.823 28.738 0.310 0.000 1.469 51 Q HN 0.222 nan 8.270 nan 0.000 0.416 52 L N 1.442 122.773 121.223 0.180 0.000 2.304 52 L HA 0.634 4.978 4.340 0.006 0.000 0.268 52 L C -2.108 174.944 176.870 0.304 0.000 1.010 52 L CA -2.105 52.824 54.840 0.149 0.000 0.813 52 L CB 1.217 43.105 42.059 -0.285 0.000 1.315 52 L HN 0.442 nan 8.230 nan 0.000 0.445 53 P HA 0.094 nan 4.420 nan 0.000 0.272 53 P C -1.474 175.919 177.300 0.155 0.000 1.223 53 P CA -0.288 62.923 63.100 0.185 0.000 0.784 53 P CB 1.199 32.825 31.700 -0.123 0.000 0.923 54 K N 1.796 122.252 120.400 0.093 0.000 2.259 54 K HA 0.538 4.862 4.320 0.006 0.000 0.252 54 K C -1.835 174.762 176.600 -0.005 0.000 0.936 54 K CA -0.705 55.540 56.287 -0.069 0.000 0.810 54 K CB 1.144 33.619 32.500 -0.042 0.000 1.143 54 K HN 0.341 nan 8.250 nan 0.000 0.427 55 F N 1.924 121.704 119.950 -0.283 0.000 2.576 55 F HA 0.369 4.900 4.527 0.007 0.000 0.313 55 F C -1.325 174.380 175.800 -0.159 0.000 1.078 55 F CA -0.379 57.516 58.000 -0.174 0.000 0.921 55 F CB 2.336 41.234 39.000 -0.169 0.000 1.232 55 F HN 0.521 nan 8.300 nan 0.000 0.459 56 Q N 3.400 122.801 119.800 -0.665 0.000 2.323 56 Q HA 0.310 4.653 4.340 0.006 0.000 0.271 56 Q C -1.932 173.807 176.000 -0.434 0.000 1.048 56 Q CA -0.910 54.657 55.803 -0.393 0.000 0.792 56 Q CB 2.500 31.086 28.738 -0.253 0.000 1.280 56 Q HN 0.465 nan 8.270 nan 0.000 0.441 57 D N 1.922 122.249 120.400 -0.122 0.000 2.375 57 D HA 0.417 5.061 4.640 0.006 0.000 0.259 57 D C 0.478 176.768 176.300 -0.017 0.000 1.235 57 D CA 0.700 54.727 54.000 0.046 0.000 0.924 57 D CB 0.589 41.618 40.800 0.381 0.000 1.143 57 D HN 0.740 nan 8.370 nan 0.000 0.529 58 G N 4.249 113.000 108.800 -0.081 0.000 2.527 58 G HA2 -0.294 3.670 3.960 0.006 0.000 0.268 58 G HA3 -0.294 3.670 3.960 0.006 0.000 0.268 58 G C 0.564 175.431 174.900 -0.054 0.000 1.175 58 G CA 0.377 45.439 45.100 -0.063 0.000 0.962 58 G HN 0.556 nan 8.290 nan 0.000 0.560 59 D N 0.605 120.984 120.400 -0.035 0.000 2.328 59 D HA 0.159 4.802 4.640 0.006 0.000 0.221 59 D C 1.117 177.399 176.300 -0.030 0.000 1.072 59 D CA -0.056 53.925 54.000 -0.031 0.000 0.850 59 D CB 0.045 40.833 40.800 -0.020 0.000 0.922 59 D HN 0.488 nan 8.370 nan 0.000 0.516 60 L N 1.511 122.715 121.223 -0.032 0.000 2.283 60 L HA 0.244 4.587 4.340 0.006 0.000 0.287 60 L C -0.741 176.091 176.870 -0.063 0.000 1.073 60 L CA 0.092 54.908 54.840 -0.040 0.000 0.822 60 L CB 0.897 42.929 42.059 -0.045 0.000 1.186 60 L HN -0.145 nan 8.230 nan 0.000 0.436 61 T N 6.346 120.860 114.554 -0.066 0.000 2.767 61 T HA 0.547 4.900 4.350 0.006 0.000 0.284 61 T C -0.042 174.569 174.700 -0.148 0.000 0.973 61 T CA -0.293 61.731 62.100 -0.126 0.000 0.996 61 T CB 1.336 70.143 68.868 -0.103 0.000 0.927 61 T HN 0.423 nan 8.240 nan 0.000 0.456 62 L N 2.814 123.905 121.223 -0.220 0.000 2.323 62 L HA 0.695 5.039 4.340 0.006 0.000 0.265 62 L C -1.200 175.467 176.870 -0.339 0.000 1.012 62 L CA -1.152 53.597 54.840 -0.152 0.000 0.820 62 L CB 1.794 43.820 42.059 -0.055 0.000 1.334 62 L HN 0.626 nan 8.230 nan 0.000 0.427 63 Y N -0.492 119.864 120.300 0.094 0.000 2.634 63 Y HA 0.499 5.053 4.550 0.006 0.000 0.340 63 Y C -0.813 175.155 175.900 0.113 0.000 1.058 63 Y CA -0.846 57.334 58.100 0.133 0.000 1.081 63 Y CB 1.648 40.222 38.460 0.191 0.000 1.295 63 Y HN 0.423 nan 8.280 nan 0.000 0.487 64 Q N 0.098 120.054 119.800 0.260 0.000 2.698 64 Q HA -0.131 4.213 4.340 0.006 0.000 0.196 64 Q C 0.861 176.864 176.000 0.005 0.000 1.408 64 Q CA 0.577 56.451 55.803 0.118 0.000 0.519 64 Q CB -0.939 27.862 28.738 0.105 0.000 0.672 64 Q HN 1.017 nan 8.270 nan 0.000 0.319 65 S N 1.635 117.319 115.700 -0.028 0.000 2.380 65 S HA -0.278 4.195 4.470 0.006 0.000 0.229 65 S C 1.148 175.662 174.600 -0.144 0.000 1.043 65 S CA 2.020 60.153 58.200 -0.113 0.000 1.038 65 S CB -0.166 62.978 63.200 -0.094 0.000 0.872 65 S HN 0.673 nan 8.310 nan 0.000 0.456 66 N N 0.943 119.590 118.700 -0.088 0.000 2.396 66 N HA 0.019 4.762 4.740 0.006 0.000 0.180 66 N C 1.574 176.983 175.510 -0.168 0.000 1.028 66 N CA 1.381 54.368 53.050 -0.106 0.000 0.893 66 N CB -0.371 38.098 38.487 -0.030 0.000 0.967 66 N HN 0.438 nan 8.380 nan 0.000 0.440 67 T N 0.659 115.143 114.554 -0.117 0.000 2.857 67 T HA 0.054 4.407 4.350 0.006 0.000 0.266 67 T C 1.852 176.441 174.700 -0.185 0.000 1.048 67 T CA 0.645 62.683 62.100 -0.103 0.000 1.139 67 T CB -0.089 68.767 68.868 -0.019 0.000 0.874 67 T HN 0.170 nan 8.240 nan 0.000 0.455 68 I N 0.753 121.162 120.570 -0.268 0.000 2.202 68 I HA -0.124 4.050 4.170 0.006 0.000 0.242 68 I C 2.290 178.115 176.117 -0.486 0.000 1.091 68 I CA 1.142 62.161 61.300 -0.469 0.000 1.368 68 I CB -0.446 37.149 38.000 -0.676 0.000 1.058 68 I HN 0.173 nan 8.210 nan 0.000 0.410 69 L N 0.294 121.246 121.223 -0.451 0.000 1.989 69 L HA -0.249 4.095 4.340 0.006 0.000 0.211 69 L C 2.883 179.251 176.870 -0.837 0.000 1.071 69 L CA 1.643 56.176 54.840 -0.511 0.000 0.749 69 L CB -0.567 41.293 42.059 -0.331 0.000 0.890 69 L HN 0.186 nan 8.230 nan 0.000 0.431 70 R N -1.337 118.625 120.500 -0.896 0.000 2.081 70 R HA -0.219 4.124 4.340 0.006 0.000 0.235 70 R C 2.322 178.390 176.300 -0.388 0.000 1.131 70 R CA 1.631 57.160 56.100 -0.951 0.000 0.960 70 R CB -0.601 29.429 30.300 -0.449 0.000 0.856 70 R HN 0.392 nan 8.270 nan 0.000 0.436 71 H N 0.765 119.643 119.070 -0.320 0.000 2.290 71 H HA -0.126 4.433 4.556 0.006 0.000 0.298 71 H C 1.743 176.967 175.328 -0.175 0.000 1.087 71 H CA 1.608 57.549 56.048 -0.178 0.000 1.291 71 H CB -0.121 29.544 29.762 -0.162 0.000 1.369 71 H HN -0.015 nan 8.280 nan 0.000 0.492 72 L N 0.125 121.102 121.223 -0.410 0.000 2.083 72 L HA -0.014 4.330 4.340 0.006 0.000 0.209 72 L C 2.789 179.490 176.870 -0.281 0.000 1.083 72 L CA 1.915 56.502 54.840 -0.421 0.000 0.752 72 L CB -1.406 40.367 42.059 -0.477 0.000 0.899 72 L HN 0.573 nan 8.230 nan 0.000 0.433 73 G N -1.540 107.104 108.800 -0.261 0.000 2.422 73 G HA2 -0.275 3.689 3.960 0.006 0.000 0.218 73 G HA3 -0.275 3.689 3.960 0.006 0.000 0.218 73 G C 1.924 176.884 174.900 0.100 0.000 1.140 73 G CA 0.704 45.776 45.100 -0.047 0.000 0.775 73 G HN 0.283 nan 8.290 nan 0.000 0.545 74 R N 0.189 120.743 120.500 0.090 0.000 2.062 74 R HA -0.053 4.290 4.340 0.006 0.000 0.229 74 R C 2.963 179.260 176.300 -0.005 0.000 1.128 74 R CA 1.949 58.129 56.100 0.133 0.000 0.960 74 R CB -0.425 29.932 30.300 0.095 0.000 0.855 74 R HN 0.434 nan 8.270 nan 0.000 0.432 75 T N -1.475 113.000 114.554 -0.132 0.000 2.995 75 T HA -0.008 4.346 4.350 0.006 0.000 0.269 75 T C 1.392 176.060 174.700 -0.053 0.000 1.091 75 T CA 0.550 62.581 62.100 -0.116 0.000 1.128 75 T CB 0.129 68.864 68.868 -0.222 0.000 0.891 75 T HN 0.047 nan 8.240 nan 0.000 0.492 76 L N 0.912 122.102 121.223 -0.056 0.000 2.640 76 L HA 0.479 4.823 4.340 0.006 0.000 0.230 76 L C 1.772 178.642 176.870 0.001 0.000 1.123 76 L CA 0.555 55.380 54.840 -0.025 0.000 0.900 76 L CB -0.767 41.259 42.059 -0.055 0.000 1.146 76 L HN 0.627 nan 8.230 nan 0.000 0.484 77 G N 0.757 109.572 108.800 0.024 0.000 2.212 77 G HA2 -0.248 3.715 3.960 0.006 0.000 0.255 77 G HA3 -0.248 3.715 3.960 0.006 0.000 0.255 77 G C 0.372 175.302 174.900 0.051 0.000 1.062 77 G CA 0.295 45.421 45.100 0.044 0.000 0.815 77 G HN 0.331 nan 8.290 nan 0.000 0.497 78 L N -0.960 120.315 121.223 0.086 0.000 3.141 78 L HA 0.421 4.764 4.340 0.006 0.000 0.263 78 L C 0.484 177.453 176.870 0.164 0.000 1.312 78 L CA -0.594 54.291 54.840 0.076 0.000 1.012 78 L CB 0.257 42.367 42.059 0.086 0.000 1.408 78 L HN 0.177 nan 8.230 nan 0.000 0.559 79 Y N 1.274 121.628 120.300 0.091 0.000 2.698 79 Y HA 0.536 5.090 4.550 0.006 0.000 0.261 79 Y C 0.927 176.855 175.900 0.048 0.000 1.104 79 Y CA -0.584 57.601 58.100 0.141 0.000 1.145 79 Y CB 0.696 39.259 38.460 0.171 0.000 1.191 79 Y HN 0.310 nan 8.280 nan 0.000 0.564 80 G N 1.274 110.175 108.800 0.168 0.000 2.730 80 G HA2 -0.263 3.701 3.960 0.006 0.000 0.686 80 G HA3 -0.263 3.701 3.960 0.006 0.000 0.686 80 G C 0.578 175.521 174.900 0.071 0.000 1.343 80 G CA -0.190 44.971 45.100 0.101 0.000 0.826 80 G HN 0.435 nan 8.290 nan 0.000 0.582 81 K N -0.408 120.018 120.400 0.043 0.000 2.400 81 K HA 0.313 4.637 4.320 0.006 0.000 0.194 81 K C 0.545 177.158 176.600 0.021 0.000 1.033 81 K CA 1.439 57.743 56.287 0.029 0.000 1.021 81 K CB 0.210 32.725 32.500 0.024 0.000 0.808 81 K HN 0.874 nan 8.250 nan 0.000 0.505 82 D N -1.317 119.096 120.400 0.021 0.000 2.768 82 D HA 0.006 4.650 4.640 0.006 0.000 0.327 82 D C 0.311 176.612 176.300 0.002 0.000 1.302 82 D CA -0.825 53.179 54.000 0.006 0.000 0.897 82 D CB 0.598 41.402 40.800 0.006 0.000 1.420 82 D HN -0.127 nan 8.370 nan 0.000 0.494 83 Q N -0.760 119.033 119.800 -0.011 0.000 2.135 83 Q HA -0.239 4.104 4.340 0.006 0.000 0.204 83 Q C 1.792 177.794 176.000 0.004 0.000 0.981 83 Q CA 1.766 57.558 55.803 -0.018 0.000 0.856 83 Q CB -0.046 28.680 28.738 -0.022 0.000 0.902 83 Q HN 0.603 nan 8.270 nan 0.000 0.425 84 Q N 1.075 120.880 119.800 0.010 0.000 1.993 84 Q HA -0.218 4.125 4.340 0.006 0.000 0.202 84 Q C 1.768 177.785 176.000 0.029 0.000 0.984 84 Q CA 1.518 57.331 55.803 0.016 0.000 0.837 84 Q CB 0.093 28.838 28.738 0.012 0.000 0.902 84 Q HN 0.369 nan 8.270 nan 0.000 0.423 85 E N 0.027 120.248 120.200 0.034 0.000 2.118 85 E HA -0.219 4.134 4.350 0.006 0.000 0.195 85 E C 1.960 178.612 176.600 0.085 0.000 0.992 85 E CA 0.828 57.256 56.400 0.047 0.000 0.804 85 E CB -0.189 29.538 29.700 0.045 0.000 0.741 85 E HN 0.509 nan 8.360 nan 0.000 0.458 86 A N 1.691 124.575 122.820 0.107 0.000 1.908 86 A HA -0.181 4.143 4.320 0.006 0.000 0.218 86 A C 2.421 180.132 177.584 0.211 0.000 1.181 86 A CA 1.901 54.061 52.037 0.205 0.000 0.627 86 A CB -0.622 18.381 19.000 0.005 0.000 0.818 86 A HN 0.306 nan 8.150 nan 0.000 0.445 87 A N -0.368 122.516 122.820 0.107 0.000 1.898 87 A HA 0.000 4.324 4.320 0.006 0.000 0.216 87 A C 2.157 179.787 177.584 0.077 0.000 1.181 87 A CA 1.438 53.529 52.037 0.091 0.000 0.620 87 A CB -0.595 18.434 19.000 0.048 0.000 0.819 87 A HN 0.476 nan 8.150 nan 0.000 0.442 88 L N -0.509 120.745 121.223 0.052 0.000 2.083 88 L HA -0.154 4.189 4.340 0.006 0.000 0.209 88 L C 2.476 179.348 176.870 0.003 0.000 1.083 88 L CA 0.914 55.766 54.840 0.020 0.000 0.752 88 L CB -0.581 41.484 42.059 0.010 0.000 0.899 88 L HN 0.235 nan 8.230 nan 0.000 0.433 89 V N -0.335 119.583 119.914 0.007 0.000 2.343 89 V HA -0.280 3.844 4.120 0.006 0.000 0.247 89 V C 2.145 178.174 176.094 -0.108 0.000 1.051 89 V CA 1.831 64.056 62.300 -0.125 0.000 1.036 89 V CB -0.470 31.245 31.823 -0.179 0.000 0.654 89 V HN 0.424 nan 8.190 nan 0.000 0.451 90 D N -0.581 119.871 120.400 0.086 0.000 2.097 90 D HA -0.203 4.441 4.640 0.006 0.000 0.195 90 D C 2.079 178.427 176.300 0.081 0.000 0.989 90 D CA 1.559 55.651 54.000 0.153 0.000 0.827 90 D CB -0.263 40.666 40.800 0.214 0.000 0.966 90 D HN 0.362 nan 8.370 nan 0.000 0.456 91 M N 0.377 120.009 119.600 0.053 0.000 2.106 91 M HA -0.193 4.290 4.480 0.006 0.000 0.259 91 M C 1.967 178.285 176.300 0.030 0.000 1.068 91 M CA 1.274 56.592 55.300 0.030 0.000 1.100 91 M CB 0.091 32.695 32.600 0.006 0.000 1.351 91 M HN -0.133 nan 8.290 nan 0.000 0.404 92 V N 0.603 120.531 119.914 0.022 0.000 2.307 92 V HA -0.285 3.839 4.120 0.006 0.000 0.245 92 V C 2.227 178.387 176.094 0.110 0.000 1.045 92 V CA 2.152 64.503 62.300 0.084 0.000 1.024 92 V CB -1.101 30.737 31.823 0.025 0.000 0.651 92 V HN 0.614 nan 8.190 nan 0.000 0.449 93 N N 0.170 118.882 118.700 0.020 0.000 2.104 93 N HA -0.220 4.524 4.740 0.006 0.000 0.190 93 N C 1.498 177.067 175.510 0.098 0.000 1.024 93 N CA 1.851 54.933 53.050 0.052 0.000 0.853 93 N CB -0.083 38.476 38.487 0.119 0.000 1.008 93 N HN 0.458 nan 8.380 nan 0.000 0.424 94 D N -0.179 120.280 120.400 0.099 0.000 2.144 94 D HA -0.089 4.555 4.640 0.006 0.000 0.199 94 D C 1.808 178.171 176.300 0.105 0.000 0.984 94 D CA 1.146 55.200 54.000 0.091 0.000 0.834 94 D CB -0.788 40.056 40.800 0.073 0.000 0.955 94 D HN 0.421 nan 8.370 nan 0.000 0.465 95 G N 0.462 109.346 108.800 0.138 0.000 2.408 95 G HA2 -0.182 3.781 3.960 0.006 0.000 0.217 95 G HA3 -0.182 3.781 3.960 0.006 0.000 0.217 95 G C 1.844 176.931 174.900 0.311 0.000 1.150 95 G CA 0.670 45.895 45.100 0.208 0.000 0.776 95 G HN 0.234 nan 8.290 nan 0.000 0.542 96 V N 0.927 120.979 119.914 0.230 0.000 2.295 96 V HA -0.172 3.952 4.120 0.006 0.000 0.246 96 V C 2.683 178.816 176.094 0.065 0.000 1.049 96 V CA 2.321 64.637 62.300 0.026 0.000 1.024 96 V CB -0.349 31.426 31.823 -0.079 0.000 0.648 96 V HN 0.472 nan 8.190 nan 0.000 0.447 97 E N 0.778 121.028 120.200 0.084 0.000 2.058 97 E HA -0.248 4.105 4.350 0.006 0.000 0.194 97 E C 1.781 178.443 176.600 0.103 0.000 0.997 97 E CA 1.897 58.347 56.400 0.085 0.000 0.801 97 E CB -0.460 29.285 29.700 0.076 0.000 0.746 97 E HN 0.592 nan 8.360 nan 0.000 0.450 98 D N -0.388 120.077 120.400 0.107 0.000 2.104 98 D HA -0.159 4.485 4.640 0.006 0.000 0.194 98 D C 1.828 178.211 176.300 0.139 0.000 0.994 98 D CA 1.041 55.106 54.000 0.108 0.000 0.830 98 D CB -0.357 40.498 40.800 0.091 0.000 0.959 98 D HN 0.220 nan 8.370 nan 0.000 0.452 99 L N 0.688 122.002 121.223 0.151 0.000 2.156 99 L HA -0.005 4.339 4.340 0.006 0.000 0.208 99 L C 2.139 179.170 176.870 0.268 0.000 1.095 99 L CA 1.383 56.333 54.840 0.183 0.000 0.770 99 L CB -0.380 41.750 42.059 0.119 0.000 0.914 99 L HN -0.124 nan 8.230 nan 0.000 0.439 100 R N -1.561 119.062 120.500 0.205 0.000 2.115 100 R HA -0.153 4.191 4.340 0.006 0.000 0.230 100 R C 2.291 178.764 176.300 0.289 0.000 1.111 100 R CA 1.670 57.914 56.100 0.239 0.000 0.976 100 R CB -0.468 29.916 30.300 0.140 0.000 0.870 100 R HN 0.482 nan 8.270 nan 0.000 0.445 101 C N 0.712 120.142 119.300 0.216 0.000 2.446 101 C HA -0.013 4.451 4.460 0.006 0.000 0.277 101 C C 2.350 177.467 174.990 0.212 0.000 1.275 101 C CA 0.748 59.878 59.018 0.186 0.000 1.727 101 C CB -0.559 27.260 27.740 0.132 0.000 2.010 101 C HN 0.503 nan 8.230 nan 0.000 0.486 102 K N -0.308 120.249 120.400 0.262 0.000 2.057 102 K HA -0.167 4.156 4.320 0.006 0.000 0.206 102 K C 1.954 178.749 176.600 0.325 0.000 1.050 102 K CA 1.568 58.045 56.287 0.316 0.000 0.935 102 K CB -0.414 32.322 32.500 0.392 0.000 0.715 102 K HN 0.633 nan 8.250 nan 0.000 0.439 103 Y N 1.925 122.374 120.300 0.249 0.000 2.097 103 Y HA -0.233 4.319 4.550 0.004 0.000 0.282 103 Y C 1.914 177.797 175.900 -0.027 0.000 1.152 103 Y CA 1.455 59.571 58.100 0.027 0.000 1.136 103 Y CB -0.259 38.288 38.460 0.145 0.000 0.975 103 Y HN -0.081 nan 8.280 nan 0.000 0.498 104 I N -0.680 120.006 120.570 0.193 0.000 2.163 104 I HA -0.373 3.800 4.170 0.006 0.000 0.243 104 I C 2.825 179.013 176.117 0.118 0.000 1.085 104 I CA 1.774 63.182 61.300 0.181 0.000 1.347 104 I CB -0.720 37.449 38.000 0.282 0.000 1.044 104 I HN 0.279 nan 8.210 nan 0.000 0.408 105 S N 0.812 116.567 115.700 0.092 0.000 2.359 105 S HA -0.223 4.250 4.470 0.006 0.000 0.224 105 S C 1.987 176.577 174.600 -0.017 0.000 1.035 105 S CA 1.706 59.947 58.200 0.069 0.000 1.018 105 S CB -0.379 62.870 63.200 0.082 0.000 0.876 105 S HN 0.337 nan 8.310 nan 0.000 0.448 106 L N 2.012 123.145 121.223 -0.150 0.000 1.970 106 L HA -0.051 4.293 4.340 0.006 0.000 0.212 106 L C 2.071 178.803 176.870 -0.231 0.000 1.071 106 L CA 1.847 56.527 54.840 -0.267 0.000 0.751 106 L CB -0.780 40.912 42.059 -0.611 0.000 0.889 106 L HN 0.295 nan 8.230 nan 0.000 0.432 107 I N -0.826 119.519 120.570 -0.375 0.000 2.185 107 I HA -0.344 3.829 4.170 0.006 0.000 0.246 107 I C 2.315 178.161 176.117 -0.452 0.000 1.088 107 I CA 1.937 62.983 61.300 -0.424 0.000 1.347 107 I CB -1.440 36.096 38.000 -0.774 0.000 1.041 107 I HN 0.377 nan 8.210 nan 0.000 0.415 108 Y N -0.433 119.811 120.300 -0.094 0.000 2.498 108 Y HA 0.072 4.626 4.550 0.007 0.000 0.259 108 Y C 2.512 178.390 175.900 -0.037 0.000 1.086 108 Y CA 0.533 58.594 58.100 -0.064 0.000 1.287 108 Y CB -0.330 38.093 38.460 -0.062 0.000 1.146 108 Y HN -0.008 nan 8.280 nan 0.000 0.523 109 T N -0.108 114.498 114.554 0.085 0.000 3.021 109 T HA 0.029 4.383 4.350 0.006 0.000 0.245 109 T C 0.279 174.997 174.700 0.030 0.000 1.028 109 T CA 0.921 63.055 62.100 0.056 0.000 1.139 109 T CB -0.238 68.661 68.868 0.051 0.000 0.884 109 T HN 0.514 nan 8.240 nan 0.000 0.457 110 N N -0.297 118.410 118.700 0.011 0.000 2.884 110 N HA 0.173 4.917 4.740 0.006 0.000 0.211 110 N C 0.061 175.562 175.510 -0.014 0.000 1.442 110 N CA -0.403 52.653 53.050 0.009 0.000 0.757 110 N CB -0.316 38.174 38.487 0.006 0.000 1.461 110 N HN 0.004 nan 8.380 nan 0.000 0.557 111 Y N 1.432 121.661 120.300 -0.118 0.000 2.114 111 Y HA -0.154 4.408 4.550 0.019 0.000 0.284 111 Y C 1.820 177.663 175.900 -0.095 0.000 1.143 111 Y CA 1.930 59.940 58.100 -0.150 0.000 1.135 111 Y CB 0.249 38.598 38.460 -0.186 0.000 0.980 111 Y HN 0.379 nan 8.280 nan 0.000 0.499 112 E N 0.203 120.502 120.200 0.164 0.000 2.051 112 E HA -0.163 4.191 4.350 0.006 0.000 0.192 112 E C 2.323 178.923 176.600 -0.001 0.000 0.991 112 E CA 1.531 57.989 56.400 0.095 0.000 0.799 112 E CB -0.683 29.071 29.700 0.090 0.000 0.748 112 E HN 0.540 nan 8.360 nan 0.000 0.449 113 A N 0.137 122.955 122.820 -0.004 0.000 1.897 113 A HA 0.058 4.382 4.320 0.006 0.000 0.215 113 A C 2.292 179.859 177.584 -0.028 0.000 1.181 113 A CA 1.519 53.550 52.037 -0.010 0.000 0.620 113 A CB -0.716 18.285 19.000 0.002 0.000 0.821 113 A HN 0.325 nan 8.150 nan 0.000 0.443 114 G N -1.096 107.672 108.800 -0.053 0.000 2.986 114 G HA2 0.033 3.997 3.960 0.006 0.000 0.213 114 G HA3 0.033 3.997 3.960 0.006 0.000 0.213 114 G C 1.339 176.200 174.900 -0.065 0.000 1.156 114 G CA 0.644 45.720 45.100 -0.040 0.000 0.763 114 G HN 0.509 nan 8.290 nan 0.000 0.547 115 K N 0.794 121.080 120.400 -0.190 0.000 2.032 115 K HA -0.150 4.174 4.320 0.006 0.000 0.209 115 K C 1.795 178.369 176.600 -0.044 0.000 1.048 115 K CA 1.720 57.865 56.287 -0.237 0.000 0.927 115 K CB -0.026 32.205 32.500 -0.448 0.000 0.712 115 K HN 0.110 nan 8.250 nan 0.000 0.441 116 D N 1.007 121.389 120.400 -0.030 0.000 2.092 116 D HA -0.169 4.475 4.640 0.006 0.000 0.193 116 D C 1.631 177.953 176.300 0.037 0.000 0.994 116 D CA 1.242 55.247 54.000 0.009 0.000 0.828 116 D CB -0.418 40.385 40.800 0.004 0.000 0.963 116 D HN 0.268 nan 8.370 nan 0.000 0.450 117 D N -0.469 119.955 120.400 0.039 0.000 2.144 117 D HA -0.157 4.487 4.640 0.006 0.000 0.199 117 D C 1.945 178.286 176.300 0.068 0.000 0.984 117 D CA 0.559 54.586 54.000 0.045 0.000 0.834 117 D CB -0.382 40.443 40.800 0.041 0.000 0.955 117 D HN 0.308 nan 8.370 nan 0.000 0.465 118 Y N 1.317 121.605 120.300 -0.019 0.000 2.163 118 Y HA -0.201 4.351 4.550 0.002 0.000 0.288 118 Y C 2.274 178.195 175.900 0.035 0.000 1.136 118 Y CA 1.140 59.243 58.100 0.006 0.000 1.147 118 Y CB -0.202 38.245 38.460 -0.022 0.000 0.987 118 Y HN -0.224 nan 8.280 nan 0.000 0.509 119 V N 0.582 120.608 119.914 0.187 0.000 2.490 119 V HA -0.294 3.830 4.120 0.006 0.000 0.250 119 V C 2.108 178.230 176.094 0.047 0.000 1.061 119 V CA 2.140 64.518 62.300 0.131 0.000 1.064 119 V CB -0.534 31.362 31.823 0.122 0.000 0.670 119 V HN 0.343 nan 8.190 nan 0.000 0.461 120 K N 0.325 120.741 120.400 0.026 0.000 2.097 120 K HA -0.050 4.274 4.320 0.006 0.000 0.205 120 K C 2.174 178.765 176.600 -0.016 0.000 1.050 120 K CA 1.418 57.711 56.287 0.010 0.000 0.938 120 K CB -0.308 32.197 32.500 0.009 0.000 0.718 120 K HN 0.476 nan 8.250 nan 0.000 0.442 121 A N 1.097 123.880 122.820 -0.062 0.000 2.123 121 A HA 0.007 4.330 4.320 0.006 0.000 0.214 121 A C 1.944 179.452 177.584 -0.127 0.000 1.152 121 A CA 0.435 52.413 52.037 -0.098 0.000 0.728 121 A CB -0.368 18.550 19.000 -0.136 0.000 0.814 121 A HN 0.155 nan 8.150 nan 0.000 0.464 122 L N -0.191 120.945 121.223 -0.145 0.000 1.997 122 L HA -0.206 4.137 4.340 0.006 0.000 0.216 122 L C -0.370 176.488 176.870 -0.019 0.000 1.074 122 L CA 2.322 57.094 54.840 -0.114 0.000 0.763 122 L CB -1.403 40.653 42.059 -0.004 0.000 0.890 122 L HN 0.236 nan 8.230 nan 0.000 0.434 123 P HA -0.207 nan 4.420 nan 0.000 0.217 123 P C 1.396 178.776 177.300 0.133 0.000 1.158 123 P CA 2.023 65.271 63.100 0.248 0.000 0.887 123 P CB -0.267 31.554 31.700 0.202 0.000 0.792 124 G N -0.825 107.997 108.800 0.037 0.000 2.443 124 G HA2 -0.231 3.733 3.960 0.006 0.000 0.219 124 G HA3 -0.231 3.733 3.960 0.006 0.000 0.219 124 G C 1.506 176.361 174.900 -0.076 0.000 1.131 124 G CA 0.494 45.586 45.100 -0.014 0.000 0.775 124 G HN 0.251 nan 8.290 nan 0.000 0.547 125 Q N -0.208 119.535 119.800 -0.094 0.000 2.245 125 Q HA 0.184 4.527 4.340 0.006 0.000 0.201 125 Q C 2.596 178.549 176.000 -0.078 0.000 0.955 125 Q CA 0.456 56.201 55.803 -0.096 0.000 0.870 125 Q CB -0.019 28.647 28.738 -0.119 0.000 0.945 125 Q HN 0.498 nan 8.270 nan 0.000 0.461 126 L N -0.103 121.014 121.223 -0.176 0.000 2.249 126 L HA -0.004 4.339 4.340 0.006 0.000 0.207 126 L C 2.336 178.934 176.870 -0.453 0.000 1.090 126 L CA 0.346 55.019 54.840 -0.279 0.000 0.802 126 L CB -0.227 41.483 42.059 -0.582 0.000 0.947 126 L HN 0.086 nan 8.230 nan 0.000 0.453 127 K N 0.539 120.670 120.400 -0.448 0.000 2.107 127 K HA -0.228 4.095 4.320 0.006 0.000 0.211 127 K C -0.486 175.948 176.600 -0.277 0.000 1.049 127 K CA 2.049 58.166 56.287 -0.283 0.000 0.927 127 K CB -0.878 31.588 32.500 -0.056 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.452 128 P HA -0.153 nan 4.420 nan 0.000 0.216 128 P C 0.730 177.671 177.300 -0.598 0.000 1.150 128 P CA 1.302 64.090 63.100 -0.520 0.000 0.837 128 P CB 0.018 31.283 31.700 -0.724 0.000 0.786 129 F N -0.637 119.169 119.950 -0.240 0.000 2.293 129 F HA -0.044 4.484 4.527 0.003 0.000 0.297 129 F C 2.407 178.052 175.800 -0.258 0.000 1.089 129 F CA 0.901 58.747 58.000 -0.258 0.000 1.377 129 F CB -1.044 37.777 39.000 -0.299 0.000 1.051 129 F HN -0.072 nan 8.300 nan 0.000 0.511 130 E N 0.465 120.589 120.200 -0.127 0.000 2.072 130 E HA -0.135 4.219 4.350 0.006 0.000 0.191 130 E C 2.053 178.618 176.600 -0.058 0.000 0.985 130 E CA 2.003 58.358 56.400 -0.075 0.000 0.801 130 E CB -0.504 29.196 29.700 0.000 0.000 0.750 130 E HN 0.215 nan 8.360 nan 0.000 0.452 131 T N 1.064 115.565 114.554 -0.088 0.000 2.708 131 T HA -0.139 4.215 4.350 0.006 0.000 0.266 131 T C 1.872 176.521 174.700 -0.084 0.000 1.037 131 T CA 1.402 63.456 62.100 -0.078 0.000 1.146 131 T CB -0.378 68.428 68.868 -0.103 0.000 0.865 131 T HN 0.114 nan 8.240 nan 0.000 0.435 132 L N 0.158 121.310 121.223 -0.117 0.000 2.013 132 L HA -0.135 4.208 4.340 0.006 0.000 0.212 132 L C 2.469 179.296 176.870 -0.071 0.000 1.073 132 L CA 0.900 55.682 54.840 -0.097 0.000 0.753 132 L CB -0.525 41.471 42.059 -0.105 0.000 0.890 132 L HN 0.206 nan 8.230 nan 0.000 0.432 133 L N -0.186 120.987 121.223 -0.083 0.000 2.017 133 L HA -0.212 4.132 4.340 0.006 0.000 0.208 133 L C 2.903 179.749 176.870 -0.041 0.000 1.073 133 L CA 2.233 57.028 54.840 -0.075 0.000 0.745 133 L CB -0.958 41.038 42.059 -0.106 0.000 0.894 133 L HN 0.424 nan 8.230 nan 0.000 0.432 134 S N -1.715 113.965 115.700 -0.034 0.000 2.442 134 S HA -0.212 4.262 4.470 0.006 0.000 0.236 134 S C 1.666 176.253 174.600 -0.021 0.000 1.007 134 S CA 0.917 59.105 58.200 -0.020 0.000 0.965 134 S CB -0.441 62.752 63.200 -0.013 0.000 0.773 134 S HN 0.619 nan 8.310 nan 0.000 0.504 135 Q N 0.968 120.751 119.800 -0.028 0.000 2.360 135 Q HA 0.250 4.594 4.340 0.006 0.000 0.202 135 Q C 0.331 176.322 176.000 -0.016 0.000 0.915 135 Q CA 0.076 55.865 55.803 -0.023 0.000 0.943 135 Q CB 0.041 28.761 28.738 -0.030 0.000 1.064 135 Q HN 0.677 nan 8.270 nan 0.000 0.511 136 N N 0.934 119.625 118.700 -0.015 0.000 2.696 136 N HA 0.049 4.793 4.740 0.006 0.000 0.246 136 N C -0.894 174.613 175.510 -0.005 0.000 1.057 136 N CA 0.014 53.062 53.050 -0.004 0.000 0.867 136 N CB 0.320 38.810 38.487 0.004 0.000 1.141 136 N HN 0.056 nan 8.380 nan 0.000 0.517 137 Q N 1.573 121.370 119.800 -0.005 0.000 2.457 137 Q HA -0.203 4.141 4.340 0.006 0.000 0.283 137 Q C 0.658 176.649 176.000 -0.015 0.000 1.234 137 Q CA 0.738 56.535 55.803 -0.009 0.000 0.877 137 Q CB -1.608 27.124 28.738 -0.010 0.000 1.250 137 Q HN 1.017 nan 8.270 nan 0.000 0.481 138 G N -1.426 107.366 108.800 -0.013 0.000 2.225 138 G HA2 -0.172 3.791 3.960 0.006 0.000 0.267 138 G HA3 -0.172 3.791 3.960 0.006 0.000 0.267 138 G C 0.756 175.647 174.900 -0.014 0.000 1.024 138 G CA 0.800 45.892 45.100 -0.013 0.000 0.784 138 G HN 1.606 nan 8.290 nan 0.000 0.507 139 G N -1.248 107.542 108.800 -0.018 0.000 2.168 139 G HA2 -0.301 3.663 3.960 0.006 0.000 0.257 139 G HA3 -0.301 3.663 3.960 0.006 0.000 0.257 139 G C 1.039 175.929 174.900 -0.017 0.000 0.997 139 G CA 1.337 46.428 45.100 -0.015 0.000 0.708 139 G HN 0.949 nan 8.290 nan 0.000 0.520 140 K N -0.013 120.361 120.400 -0.043 0.000 2.228 140 K HA 0.135 4.458 4.320 0.006 0.000 0.202 140 K C 2.596 179.096 176.600 -0.166 0.000 1.051 140 K CA 1.907 58.149 56.287 -0.076 0.000 0.960 140 K CB -0.191 32.272 32.500 -0.063 0.000 0.743 140 K HN 0.700 nan 8.250 nan 0.000 0.458 141 T N -2.663 111.772 114.554 -0.199 0.000 3.364 141 T HA 0.325 4.679 4.350 0.006 0.000 0.190 141 T C 0.433 174.708 174.700 -0.708 0.000 0.798 141 T CA -0.232 61.585 62.100 -0.473 0.000 1.773 141 T CB -0.223 68.492 68.868 -0.256 0.000 2.078 141 T HN -0.134 nan 8.240 nan 0.000 0.437 142 F N -0.861 119.125 119.950 0.061 0.000 2.679 142 F HA 0.643 5.173 4.527 0.005 0.000 0.341 142 F C 1.129 176.984 175.800 0.091 0.000 1.095 142 F CA -1.519 56.546 58.000 0.107 0.000 1.004 142 F CB 0.759 39.765 39.000 0.011 0.000 1.388 142 F HN 0.109 nan 8.300 nan 0.000 0.505 143 I N 0.499 121.248 120.570 0.299 0.000 2.454 143 I HA 0.014 4.188 4.170 0.006 0.000 0.254 143 I C -0.046 176.096 176.117 0.042 0.000 1.156 143 I CA 1.305 62.644 61.300 0.064 0.000 1.433 143 I CB -0.063 37.933 38.000 -0.008 0.000 1.082 143 I HN 0.098 nan 8.210 nan 0.000 0.432 144 V N 0.452 120.410 119.914 0.073 0.000 2.711 144 V HA 0.686 4.810 4.120 0.006 0.000 0.304 144 V C 0.232 176.371 176.094 0.074 0.000 1.097 144 V CA -0.354 61.970 62.300 0.040 0.000 0.906 144 V CB 0.745 32.564 31.823 -0.007 0.000 1.015 144 V HN 0.563 nan 8.190 nan 0.000 0.427 145 G N 4.962 113.804 108.800 0.071 0.000 2.645 145 G HA2 -0.182 3.782 3.960 0.006 0.000 0.246 145 G HA3 -0.182 3.782 3.960 0.006 0.000 0.246 145 G C 0.011 175.003 174.900 0.153 0.000 1.322 145 G CA 0.538 45.688 45.100 0.083 0.000 0.898 145 G HN 1.203 nan 8.290 nan 0.000 0.573 146 D N -0.318 120.176 120.400 0.157 0.000 2.395 146 D HA 0.246 4.889 4.640 0.006 0.000 0.213 146 D C 0.972 177.492 176.300 0.367 0.000 1.110 146 D CA 0.913 55.059 54.000 0.244 0.000 0.835 146 D CB 0.048 40.928 40.800 0.133 0.000 0.965 146 D HN 0.994 nan 8.370 nan 0.000 0.505 147 Q N -0.305 119.588 119.800 0.156 0.000 2.377 147 Q HA 0.459 4.802 4.340 0.006 0.000 0.271 147 Q C -0.488 175.077 176.000 -0.725 0.000 1.077 147 Q CA -1.111 54.585 55.803 -0.178 0.000 0.820 147 Q CB 2.196 30.873 28.738 -0.101 0.000 1.347 147 Q HN 0.107 nan 8.270 nan 0.000 0.444 148 I N 2.014 121.745 120.570 -1.399 0.000 2.836 148 I HA 0.165 4.338 4.170 0.006 0.000 0.285 148 I C -0.346 175.461 176.117 -0.517 0.000 1.174 148 I CA 0.372 60.865 61.300 -1.344 0.000 1.405 148 I CB 0.847 38.127 38.000 -1.200 0.000 1.385 148 I HN 0.982 nan 8.210 nan 0.000 0.594 149 S N 4.544 120.021 115.700 -0.371 0.000 2.651 149 S HA 0.323 4.797 4.470 0.006 0.000 0.279 149 S C 0.477 174.991 174.600 -0.143 0.000 1.148 149 S CA -0.716 57.352 58.200 -0.220 0.000 0.837 149 S CB 1.113 64.127 63.200 -0.311 0.000 1.138 149 S HN 0.641 nan 8.310 nan 0.000 0.478 150 F N 0.278 120.184 119.950 -0.073 0.000 2.250 150 F HA 0.175 4.706 4.527 0.006 0.000 0.301 150 F C 2.191 177.979 175.800 -0.020 0.000 1.077 150 F CA 0.838 58.829 58.000 -0.016 0.000 1.348 150 F CB -1.074 37.808 39.000 -0.197 0.000 1.040 150 F HN 0.661 nan 8.300 nan 0.000 0.509 151 A N 0.715 123.070 122.820 -0.776 0.000 1.972 151 A HA -0.163 4.161 4.320 0.006 0.000 0.219 151 A C 2.048 179.529 177.584 -0.170 0.000 1.169 151 A CA 1.769 53.522 52.037 -0.473 0.000 0.635 151 A CB -0.944 17.730 19.000 -0.544 0.000 0.810 151 A HN 0.483 nan 8.150 nan 0.000 0.446 152 D N -0.962 119.346 120.400 -0.155 0.000 2.084 152 D HA -0.173 4.471 4.640 0.006 0.000 0.194 152 D C 1.712 177.972 176.300 -0.067 0.000 0.990 152 D CA 1.635 55.600 54.000 -0.059 0.000 0.826 152 D CB -0.362 40.310 40.800 -0.214 0.000 0.971 152 D HN 0.610 nan 8.370 nan 0.000 0.453 153 Y N 1.301 121.579 120.300 -0.036 0.000 2.224 153 Y HA -0.134 4.420 4.550 0.006 0.000 0.289 153 Y C 2.241 178.125 175.900 -0.028 0.000 1.146 153 Y CA 0.994 59.069 58.100 -0.041 0.000 1.182 153 Y CB -0.646 37.770 38.460 -0.074 0.000 0.983 153 Y HN 0.046 nan 8.280 nan 0.000 0.524 154 N N -0.141 118.629 118.700 0.116 0.000 2.135 154 N HA -0.172 4.572 4.740 0.006 0.000 0.186 154 N C 1.855 177.351 175.510 -0.023 0.000 1.027 154 N CA 0.727 53.803 53.050 0.044 0.000 0.849 154 N CB -0.157 38.356 38.487 0.044 0.000 1.002 154 N HN 0.200 nan 8.380 nan 0.000 0.425 155 L N 1.186 122.373 121.223 -0.061 0.000 2.046 155 L HA -0.067 4.277 4.340 0.006 0.000 0.208 155 L C 2.043 178.887 176.870 -0.044 0.000 1.077 155 L CA 1.175 55.916 54.840 -0.165 0.000 0.747 155 L CB -0.801 41.138 42.059 -0.200 0.000 0.896 155 L HN 0.241 nan 8.230 nan 0.000 0.432 156 L N -0.084 121.186 121.223 0.078 0.000 2.012 156 L HA -0.243 4.101 4.340 0.006 0.000 0.210 156 L C 2.181 179.084 176.870 0.054 0.000 1.073 156 L CA 2.402 57.297 54.840 0.091 0.000 0.748 156 L CB -1.104 40.965 42.059 0.017 0.000 0.891 156 L HN 0.517 nan 8.230 nan 0.000 0.431 157 D N -1.120 119.312 120.400 0.053 0.000 2.104 157 D HA -0.249 4.395 4.640 0.006 0.000 0.194 157 D C 2.178 178.484 176.300 0.010 0.000 0.994 157 D CA 1.507 55.542 54.000 0.059 0.000 0.830 157 D CB -0.190 40.653 40.800 0.071 0.000 0.959 157 D HN 0.297 nan 8.370 nan 0.000 0.452 158 L N 0.258 121.461 121.223 -0.033 0.000 2.013 158 L HA -0.149 4.195 4.340 0.006 0.000 0.212 158 L C 2.222 179.129 176.870 0.061 0.000 1.073 158 L CA 1.619 56.435 54.840 -0.040 0.000 0.753 158 L CB -0.634 41.328 42.059 -0.162 0.000 0.890 158 L HN 0.221 nan 8.230 nan 0.000 0.432 159 L N -1.471 119.747 121.223 -0.009 0.000 1.989 159 L HA -0.276 4.068 4.340 0.006 0.000 0.211 159 L C 2.559 179.486 176.870 0.094 0.000 1.071 159 L CA 1.555 56.416 54.840 0.034 0.000 0.749 159 L CB -0.721 41.355 42.059 0.030 0.000 0.890 159 L HN 0.312 nan 8.230 nan 0.000 0.431 160 L N 0.229 121.498 121.223 0.076 0.000 1.990 160 L HA -0.261 4.083 4.340 0.006 0.000 0.213 160 L C 2.609 179.520 176.870 0.069 0.000 1.072 160 L CA 1.792 56.684 54.840 0.086 0.000 0.755 160 L CB -0.649 41.474 42.059 0.107 0.000 0.889 160 L HN 0.375 nan 8.230 nan 0.000 0.432 161 I N -3.291 117.282 120.570 0.004 0.000 2.493 161 I HA -0.256 3.918 4.170 0.006 0.000 0.254 161 I C 2.141 178.188 176.117 -0.116 0.000 1.160 161 I CA 1.507 62.750 61.300 -0.095 0.000 1.445 161 I CB -0.680 37.123 38.000 -0.329 0.000 1.086 161 I HN 0.233 nan 8.210 nan 0.000 0.433 162 H N 1.191 120.254 119.070 -0.012 0.000 2.436 162 H HA 0.035 4.593 4.556 0.002 0.000 0.294 162 H C 2.162 177.556 175.328 0.110 0.000 1.048 162 H CA 1.204 57.303 56.048 0.085 0.000 1.353 162 H CB 0.087 29.891 29.762 0.070 0.000 1.414 162 H HN 0.335 nan 8.280 nan 0.000 0.536 163 E N 0.240 120.542 120.200 0.170 0.000 2.153 163 E HA -0.115 4.239 4.350 0.006 0.000 0.194 163 E C 2.261 178.928 176.600 0.111 0.000 0.988 163 E CA 0.771 57.252 56.400 0.135 0.000 0.811 163 E CB -0.012 29.754 29.700 0.110 0.000 0.746 163 E HN 0.293 nan 8.360 nan 0.000 0.466 164 V N 1.270 121.242 119.914 0.097 0.000 2.379 164 V HA -0.216 3.908 4.120 0.006 0.000 0.245 164 V C 2.421 178.574 176.094 0.099 0.000 1.044 164 V CA 1.150 63.501 62.300 0.084 0.000 1.036 164 V CB -0.413 31.453 31.823 0.071 0.000 0.664 164 V HN 0.165 nan 8.190 nan 0.000 0.453 165 L N 0.619 121.912 121.223 0.117 0.000 2.027 165 L HA 0.138 4.481 4.340 0.006 0.000 0.206 165 L C 1.299 178.249 176.870 0.133 0.000 1.074 165 L CA 2.192 57.111 54.840 0.132 0.000 0.745 165 L CB -0.388 41.757 42.059 0.143 0.000 0.898 165 L HN 0.238 nan 8.230 nan 0.000 0.433 166 A N -0.389 122.526 122.820 0.158 0.000 2.893 166 A HA 0.598 4.922 4.320 0.006 0.000 0.333 166 A C -2.529 175.132 177.584 0.129 0.000 1.152 166 A CA -1.288 50.836 52.037 0.146 0.000 0.782 166 A CB -0.235 18.876 19.000 0.185 0.000 1.108 166 A HN 0.104 nan 8.150 nan 0.000 0.469 167 P HA 0.204 nan 4.420 nan 0.000 0.260 167 P C 1.211 178.560 177.300 0.082 0.000 1.172 167 P CA 2.309 65.460 63.100 0.086 0.000 0.760 167 P CB 0.641 32.381 31.700 0.067 0.000 0.773 168 G N 2.604 111.455 108.800 0.085 0.000 2.176 168 G HA2 -0.366 3.598 3.960 0.006 0.000 0.253 168 G HA3 -0.366 3.598 3.960 0.006 0.000 0.253 168 G C 1.086 176.042 174.900 0.094 0.000 0.979 168 G CA 0.142 45.287 45.100 0.075 0.000 0.641 168 G HN 0.688 nan 8.290 nan 0.000 0.530 169 C N -1.043 118.336 119.300 0.131 0.000 2.430 169 C HA 0.381 4.844 4.460 0.006 0.000 0.288 169 C C 2.231 177.373 174.990 0.254 0.000 1.448 169 C CA 0.998 60.123 59.018 0.177 0.000 1.784 169 C CB -0.966 26.895 27.740 0.202 0.000 1.776 169 C HN 0.291 nan 8.230 nan 0.000 0.547 170 L N 1.000 122.349 121.223 0.210 0.000 2.607 170 L HA 0.195 4.538 4.340 0.006 0.000 0.228 170 L C 1.753 178.718 176.870 0.157 0.000 1.123 170 L CA 1.161 56.163 54.840 0.269 0.000 0.890 170 L CB -0.722 41.452 42.059 0.191 0.000 1.103 170 L HN 0.180 nan 8.230 nan 0.000 0.468 171 D N 0.291 120.727 120.400 0.060 0.000 2.149 171 D HA -0.125 4.518 4.640 0.006 0.000 0.198 171 D C 2.057 178.284 176.300 -0.121 0.000 0.990 171 D CA 1.394 55.386 54.000 -0.014 0.000 0.839 171 D CB 0.131 40.919 40.800 -0.019 0.000 0.948 171 D HN 0.292 nan 8.370 nan 0.000 0.460 172 A N -0.571 122.070 122.820 -0.300 0.000 2.238 172 A HA 0.069 4.392 4.320 0.006 0.000 0.208 172 A C 0.007 177.055 177.584 -0.895 0.000 1.177 172 A CA 0.091 51.754 52.037 -0.623 0.000 0.804 172 A CB -0.319 18.179 19.000 -0.838 0.000 0.823 172 A HN 0.072 nan 8.150 nan 0.000 0.482 173 F N -0.206 119.747 119.950 0.006 0.000 2.686 173 F HA 0.316 4.843 4.527 -0.001 0.000 0.365 173 F C -1.731 174.073 175.800 0.007 0.000 1.196 173 F CA -2.531 55.470 58.000 0.003 0.000 1.198 173 F CB 1.273 40.276 39.000 0.004 0.000 1.454 173 F HN -0.013 nan 8.300 nan 0.000 0.539 174 P HA -0.215 nan 4.420 nan 0.000 0.216 174 P C 1.733 179.083 177.300 0.084 0.000 1.153 174 P CA 1.300 64.442 63.100 0.069 0.000 0.858 174 P CB 0.675 32.394 31.700 0.031 0.000 0.789 175 L N -0.934 120.343 121.223 0.089 0.000 2.017 175 L HA -0.102 4.241 4.340 0.006 0.000 0.208 175 L C 2.883 179.804 176.870 0.085 0.000 1.073 175 L CA 1.531 56.410 54.840 0.066 0.000 0.745 175 L CB -1.866 40.214 42.059 0.034 0.000 0.894 175 L HN -0.095 nan 8.230 nan 0.000 0.432 176 L N -1.593 119.684 121.223 0.091 0.000 2.017 176 L HA -0.227 4.116 4.340 0.006 0.000 0.208 176 L C 2.540 179.507 176.870 0.161 0.000 1.073 176 L CA 1.201 56.089 54.840 0.080 0.000 0.745 176 L CB -0.606 41.484 42.059 0.052 0.000 0.894 176 L HN 0.222 nan 8.230 nan 0.000 0.432 177 S N 0.055 115.843 115.700 0.146 0.000 2.353 177 S HA -0.241 4.233 4.470 0.006 0.000 0.222 177 S C 2.168 176.828 174.600 0.101 0.000 1.035 177 S CA 1.448 59.719 58.200 0.118 0.000 1.025 177 S CB -0.424 62.833 63.200 0.094 0.000 0.902 177 S HN 0.517 nan 8.310 nan 0.000 0.440 178 A N 0.321 123.195 122.820 0.091 0.000 1.933 178 A HA -0.125 4.198 4.320 0.006 0.000 0.218 178 A C 1.944 179.575 177.584 0.077 0.000 1.175 178 A CA 1.657 53.731 52.037 0.063 0.000 0.628 178 A CB -0.931 18.096 19.000 0.044 0.000 0.814 178 A HN 0.625 nan 8.150 nan 0.000 0.444 179 Y N 0.571 120.854 120.300 -0.029 0.000 2.114 179 Y HA -0.203 4.351 4.550 0.007 0.000 0.284 179 Y C 2.317 178.193 175.900 -0.041 0.000 1.143 179 Y CA 2.129 60.198 58.100 -0.051 0.000 1.135 179 Y CB -0.411 38.023 38.460 -0.044 0.000 0.980 179 Y HN 0.061 nan 8.280 nan 0.000 0.499 180 V N 0.449 120.441 119.914 0.130 0.000 2.255 180 V HA -0.321 3.803 4.120 0.006 0.000 0.247 180 V C 2.630 178.694 176.094 -0.050 0.000 1.051 180 V CA 2.088 64.398 62.300 0.017 0.000 1.018 180 V CB -1.634 30.244 31.823 0.090 0.000 0.641 180 V HN 0.669 nan 8.190 nan 0.000 0.445 181 G N -0.660 108.132 108.800 -0.013 0.000 2.446 181 G HA2 -0.312 3.651 3.960 0.006 0.000 0.217 181 G HA3 -0.312 3.651 3.960 0.006 0.000 0.217 181 G C 1.710 176.573 174.900 -0.061 0.000 1.168 181 G CA 1.040 46.126 45.100 -0.024 0.000 0.771 181 G HN 0.416 nan 8.290 nan 0.000 0.551 182 R N -0.077 120.370 120.500 -0.088 0.000 2.080 182 R HA -0.000 4.343 4.340 0.006 0.000 0.236 182 R C 2.649 178.857 176.300 -0.153 0.000 1.137 182 R CA 1.409 57.437 56.100 -0.120 0.000 0.943 182 R CB -0.460 29.748 30.300 -0.153 0.000 0.846 182 R HN 0.388 nan 8.270 nan 0.000 0.431 183 L N 0.251 121.324 121.223 -0.250 0.000 2.046 183 L HA -0.148 4.195 4.340 0.006 0.000 0.208 183 L C 2.448 179.241 176.870 -0.128 0.000 1.077 183 L CA 1.408 56.102 54.840 -0.243 0.000 0.747 183 L CB -0.344 41.452 42.059 -0.438 0.000 0.896 183 L HN 0.256 nan 8.230 nan 0.000 0.432 184 S N -0.062 115.573 115.700 -0.107 0.000 2.442 184 S HA -0.113 4.361 4.470 0.006 0.000 0.236 184 S C 1.956 176.537 174.600 -0.032 0.000 1.007 184 S CA 1.036 59.204 58.200 -0.054 0.000 0.965 184 S CB -0.155 63.021 63.200 -0.040 0.000 0.773 184 S HN 0.499 nan 8.310 nan 0.000 0.504 185 A N 1.200 123.996 122.820 -0.039 0.000 2.169 185 A HA 0.143 4.467 4.320 0.006 0.000 0.212 185 A C 0.950 178.529 177.584 -0.008 0.000 1.153 185 A CA -0.060 51.964 52.037 -0.021 0.000 0.756 185 A CB -0.114 18.870 19.000 -0.027 0.000 0.813 185 A HN 0.352 nan 8.150 nan 0.000 0.471 186 R N 0.632 121.127 120.500 -0.008 0.000 2.480 186 R HA 0.100 4.443 4.340 0.006 0.000 0.303 186 R C -1.763 174.556 176.300 0.033 0.000 0.985 186 R CA -1.032 55.078 56.100 0.017 0.000 1.051 186 R CB -0.031 30.285 30.300 0.028 0.000 0.935 186 R HN 0.181 nan 8.270 nan 0.000 0.410 187 P HA -0.340 nan 4.420 nan 0.000 0.216 187 P C 0.510 177.844 177.300 0.056 0.000 1.151 187 P CA 1.709 64.833 63.100 0.039 0.000 0.953 187 P CB 0.169 31.890 31.700 0.036 0.000 0.789 188 K N -1.065 119.373 120.400 0.064 0.000 2.103 188 K HA -0.127 4.197 4.320 0.006 0.000 0.207 188 K C 2.236 178.906 176.600 0.117 0.000 1.048 188 K CA 1.096 57.433 56.287 0.083 0.000 0.930 188 K CB -0.771 31.771 32.500 0.069 0.000 0.716 188 K HN 0.152 nan 8.250 nan 0.000 0.444 189 L N 1.272 122.559 121.223 0.106 0.000 2.027 189 L HA -0.208 4.135 4.340 0.006 0.000 0.206 189 L C 2.620 179.563 176.870 0.121 0.000 1.074 189 L CA 1.391 56.312 54.840 0.136 0.000 0.745 189 L CB -0.241 41.882 42.059 0.106 0.000 0.898 189 L HN 0.178 nan 8.230 nan 0.000 0.433 190 K N -0.098 120.341 120.400 0.065 0.000 2.020 190 K HA -0.249 4.074 4.320 0.006 0.000 0.212 190 K C 2.000 178.625 176.600 0.042 0.000 1.050 190 K CA 1.752 58.058 56.287 0.032 0.000 0.929 190 K CB -0.198 32.317 32.500 0.024 0.000 0.714 190 K HN 0.356 nan 8.250 nan 0.000 0.443 191 A N 0.661 123.525 122.820 0.072 0.000 1.908 191 A HA -0.195 4.128 4.320 0.006 0.000 0.218 191 A C 2.043 179.694 177.584 0.112 0.000 1.181 191 A CA 1.641 53.726 52.037 0.080 0.000 0.627 191 A CB -0.883 18.170 19.000 0.088 0.000 0.818 191 A HN 0.564 nan 8.150 nan 0.000 0.445 192 F N 0.565 120.518 119.950 0.004 0.000 2.075 192 F HA -0.113 4.417 4.527 0.006 0.000 0.297 192 F C 1.880 177.648 175.800 -0.054 0.000 1.113 192 F CA 1.708 59.716 58.000 0.013 0.000 1.218 192 F CB -0.462 38.559 39.000 0.034 0.000 0.984 192 F HN 0.130 nan 8.300 nan 0.000 0.472 193 L N -0.062 121.008 121.223 -0.256 0.000 2.187 193 L HA -0.186 4.158 4.340 0.006 0.000 0.213 193 L C 2.490 179.221 176.870 -0.232 0.000 1.100 193 L CA 1.141 55.643 54.840 -0.562 0.000 0.765 193 L CB -0.961 40.878 42.059 -0.366 0.000 0.904 193 L HN 0.304 nan 8.230 nan 0.000 0.437 194 A N -0.820 121.939 122.820 -0.101 0.000 2.195 194 A HA 0.054 4.378 4.320 0.006 0.000 0.210 194 A C 1.327 178.904 177.584 -0.012 0.000 1.165 194 A CA 0.377 52.402 52.037 -0.020 0.000 0.806 194 A CB -0.193 18.806 19.000 -0.002 0.000 0.847 194 A HN 0.399 nan 8.150 nan 0.000 0.482 195 S N -0.179 115.491 115.700 -0.049 0.000 2.585 195 S HA 0.303 4.777 4.470 0.006 0.000 0.273 195 S C -1.710 172.879 174.600 -0.017 0.000 1.339 195 S CA -0.770 57.414 58.200 -0.025 0.000 1.028 195 S CB 0.899 64.093 63.200 -0.010 0.000 0.906 195 S HN 0.048 nan 8.310 nan 0.000 0.528 196 P HA -0.107 nan 4.420 nan 0.000 0.218 196 P C 1.330 178.629 177.300 -0.001 0.000 1.148 196 P CA 1.162 64.262 63.100 0.000 0.000 0.822 196 P CB 0.032 31.734 31.700 0.004 0.000 0.784 197 E N -1.962 118.243 120.200 0.008 0.000 2.160 197 E HA -0.242 4.112 4.350 0.006 0.000 0.195 197 E C 1.625 178.245 176.600 0.033 0.000 0.991 197 E CA 1.052 57.477 56.400 0.042 0.000 0.810 197 E CB -0.239 29.517 29.700 0.094 0.000 0.742 197 E HN 0.288 nan 8.360 nan 0.000 0.466 198 Y N -0.765 119.396 120.300 -0.232 0.000 2.351 198 Y HA 0.016 4.569 4.550 0.005 0.000 0.291 198 Y C 1.989 177.806 175.900 -0.138 0.000 1.153 198 Y CA 0.646 58.578 58.100 -0.280 0.000 1.193 198 Y CB -0.178 37.878 38.460 -0.674 0.000 1.187 198 Y HN -0.172 nan 8.280 nan 0.000 0.524 199 V N 1.801 121.711 119.914 -0.007 0.000 2.380 199 V HA -0.327 3.797 4.120 0.006 0.000 0.251 199 V C 1.173 177.208 176.094 -0.099 0.000 1.063 199 V CA 2.242 64.516 62.300 -0.043 0.000 1.055 199 V CB -0.688 31.158 31.823 0.038 0.000 0.657 199 V HN 0.483 nan 8.190 nan 0.000 0.455 200 N N -0.147 118.510 118.700 -0.072 0.000 2.370 200 N HA 0.141 4.884 4.740 0.006 0.000 0.198 200 N C -0.116 175.356 175.510 -0.063 0.000 1.156 200 N CA 0.130 53.147 53.050 -0.054 0.000 0.839 200 N CB 0.293 38.765 38.487 -0.024 0.000 0.989 200 N HN 0.297 nan 8.380 nan 0.000 0.468 201 L N 2.453 123.609 121.223 -0.111 0.000 2.295 201 L HA 0.432 4.775 4.340 0.006 0.000 0.285 201 L C -2.038 174.765 176.870 -0.111 0.000 1.035 201 L CA -2.157 52.632 54.840 -0.085 0.000 0.806 201 L CB 1.412 43.425 42.059 -0.077 0.000 1.214 201 L HN -0.057 nan 8.230 nan 0.000 0.426 202 P HA 0.168 nan 4.420 nan 0.000 0.274 202 P C 1.051 178.325 177.300 -0.044 0.000 1.231 202 P CA -0.181 62.883 63.100 -0.059 0.000 0.790 202 P CB 1.160 32.835 31.700 -0.042 0.000 0.951 203 I N 0.979 121.525 120.570 -0.040 0.000 2.179 203 I HA -0.225 3.949 4.170 0.006 0.000 0.242 203 I C 0.931 177.096 176.117 0.079 0.000 1.088 203 I CA 1.646 62.952 61.300 0.010 0.000 1.357 203 I CB -0.424 37.597 38.000 0.035 0.000 1.051 203 I HN 0.458 nan 8.210 nan 0.000 0.409 204 N N -0.789 117.937 118.700 0.044 0.000 2.453 204 N HA 0.366 5.110 4.740 0.006 0.000 0.290 204 N C 0.608 176.143 175.510 0.041 0.000 1.250 204 N CA -0.149 52.947 53.050 0.076 0.000 0.815 204 N CB 1.304 39.750 38.487 -0.069 0.000 1.381 204 N HN -0.036 nan 8.380 nan 0.000 0.510 205 G N -0.491 108.383 108.800 0.122 0.000 2.880 205 G HA2 -0.136 3.828 3.960 0.006 0.000 0.209 205 G HA3 -0.136 3.828 3.960 0.006 0.000 0.209 205 G C 0.612 175.522 174.900 0.016 0.000 1.157 205 G CA 0.172 45.289 45.100 0.029 0.000 0.779 205 G HN 0.687 nan 8.290 nan 0.000 0.539 206 N N -0.312 118.382 118.700 -0.011 0.000 2.230 206 N HA 0.186 4.929 4.740 0.006 0.000 0.202 206 N C 1.428 176.841 175.510 -0.161 0.000 1.119 206 N CA 0.356 53.357 53.050 -0.082 0.000 0.851 206 N CB 0.025 38.444 38.487 -0.113 0.000 0.990 206 N HN 0.298 nan 8.380 nan 0.000 0.497 207 G N 0.148 108.854 108.800 -0.155 0.000 2.162 207 G HA2 -0.309 3.655 3.960 0.006 0.000 0.260 207 G HA3 -0.309 3.655 3.960 0.006 0.000 0.260 207 G C -0.334 174.421 174.900 -0.242 0.000 0.976 207 G CA 0.394 45.396 45.100 -0.163 0.000 0.655 207 G HN 0.494 nan 8.290 nan 0.000 0.533 208 K N 0.358 120.553 120.400 -0.341 0.000 2.138 208 K HA 0.649 4.972 4.320 0.006 0.000 0.263 208 K C 0.429 176.831 176.600 -0.330 0.000 0.965 208 K CA -0.365 55.623 56.287 -0.497 0.000 0.868 208 K CB 1.264 33.307 32.500 -0.762 0.000 1.083 208 K HN 0.650 nan 8.250 nan 0.000 0.443 209 Q N 0.000 119.667 119.800 -0.222 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 209 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481