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 19gs_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 0.000 177.082 177.300 -0.364 0.000 1.155 2 P CA 0.000 62.879 63.100 -0.369 0.000 0.800 2 P CB 0.000 31.566 31.700 -0.223 0.000 0.726 3 Y N -0.356 119.916 120.300 -0.048 0.000 2.360 3 Y HA 0.688 5.242 4.550 0.007 0.000 0.337 3 Y C 0.258 176.055 175.900 -0.173 0.000 1.039 3 Y CA -0.248 57.736 58.100 -0.194 0.000 1.109 3 Y CB 2.097 40.567 38.460 0.017 0.000 1.201 3 Y HN 0.096 nan 8.280 nan 0.000 0.458 4 T N 2.862 117.257 114.554 -0.265 0.000 2.928 4 T HA 0.474 4.828 4.350 0.006 0.000 0.296 4 T C -1.246 173.336 174.700 -0.197 0.000 1.000 4 T CA -0.726 61.302 62.100 -0.120 0.000 0.989 4 T CB 1.263 70.062 68.868 -0.115 0.000 1.005 4 T HN 0.534 nan 8.240 nan 0.000 0.442 5 V N 2.819 122.787 119.914 0.091 0.000 2.448 5 V HA 0.820 4.944 4.120 0.006 0.000 0.295 5 V C -0.867 175.301 176.094 0.122 0.000 1.025 5 V CA -0.549 61.842 62.300 0.151 0.000 0.859 5 V CB 1.368 33.322 31.823 0.220 0.000 0.988 5 V HN 0.647 nan 8.190 nan 0.000 0.431 6 V N 7.958 127.915 119.914 0.072 0.000 2.347 6 V HA 0.626 4.750 4.120 0.006 0.000 0.280 6 V C -0.522 175.613 176.094 0.069 0.000 1.021 6 V CA -0.257 62.073 62.300 0.050 0.000 0.847 6 V CB 0.691 32.523 31.823 0.014 0.000 0.990 6 V HN 0.969 nan 8.190 nan 0.000 0.444 7 Y N 4.368 124.564 120.300 -0.173 0.000 2.725 7 Y HA 0.629 5.182 4.550 0.005 0.000 0.333 7 Y C -0.751 174.961 175.900 -0.313 0.000 1.242 7 Y CA -1.958 55.951 58.100 -0.319 0.000 1.059 7 Y CB 1.483 39.878 38.460 -0.109 0.000 1.306 7 Y HN 0.478 nan 8.280 nan 0.000 0.454 8 F N 3.604 123.136 119.950 -0.698 0.000 2.440 8 F HA 0.360 4.891 4.527 0.007 0.000 0.323 8 F C -1.696 173.915 175.800 -0.314 0.000 1.192 8 F CA -1.940 55.735 58.000 -0.541 0.000 1.252 8 F CB -0.053 38.516 39.000 -0.719 0.000 1.214 8 F HN 0.186 nan 8.300 nan 0.000 0.578 9 P HA 0.159 nan 4.420 nan 0.000 0.230 9 P C -0.954 176.368 177.300 0.035 0.000 1.791 9 P CA 0.227 63.356 63.100 0.048 0.000 1.020 9 P CB -0.067 31.657 31.700 0.039 0.000 1.977 10 V N -0.545 119.411 119.914 0.070 0.000 3.188 10 V HA 0.473 4.597 4.120 0.006 0.000 0.305 10 V C 1.139 177.375 176.094 0.237 0.000 1.232 10 V CA -1.146 61.210 62.300 0.092 0.000 1.043 10 V CB 2.450 34.305 31.823 0.054 0.000 1.068 10 V HN -0.012 nan 8.190 nan 0.000 0.439 11 R N 1.480 122.074 120.500 0.156 0.000 2.051 11 R HA 0.306 4.649 4.340 0.006 0.000 0.225 11 R C 1.749 178.215 176.300 0.277 0.000 1.155 11 R CA 1.283 57.478 56.100 0.157 0.000 0.945 11 R CB -0.841 29.449 30.300 -0.017 0.000 0.840 11 R HN 1.458 nan 8.270 nan 0.000 0.432 12 G N 1.372 110.331 108.800 0.264 0.000 2.684 12 G HA2 -0.416 3.548 3.960 0.006 0.000 0.342 12 G HA3 -0.416 3.548 3.960 0.006 0.000 0.342 12 G C 0.574 175.584 174.900 0.183 0.000 1.316 12 G CA 0.983 46.269 45.100 0.310 0.000 0.994 12 G HN 0.405 nan 8.290 nan 0.000 0.541 13 R N -0.793 119.793 120.500 0.144 0.000 2.323 13 R HA 0.209 4.553 4.340 0.006 0.000 0.198 13 R C 1.931 178.093 176.300 -0.230 0.000 0.988 13 R CA 0.691 56.770 56.100 -0.034 0.000 1.041 13 R CB -0.364 29.933 30.300 -0.005 0.000 0.926 13 R HN 0.396 nan 8.270 nan 0.000 0.476 14 C N -1.069 118.039 119.300 -0.320 0.000 3.065 14 C HA 0.287 4.751 4.460 0.006 0.000 0.285 14 C C 2.473 177.399 174.990 -0.107 0.000 1.257 14 C CA -0.109 58.708 59.018 -0.335 0.000 1.691 14 C CB 0.088 27.526 27.740 -0.504 0.000 2.089 14 C HN 0.553 nan 8.230 nan 0.000 0.630 15 A N 1.341 124.174 122.820 0.021 0.000 1.892 15 A HA -0.064 4.260 4.320 0.006 0.000 0.218 15 A C 2.354 179.994 177.584 0.093 0.000 1.188 15 A CA 2.314 54.443 52.037 0.153 0.000 0.631 15 A CB -0.920 18.197 19.000 0.194 0.000 0.822 15 A HN 0.556 nan 8.150 nan 0.000 0.447 16 A N 0.178 123.007 122.820 0.015 0.000 1.877 16 A HA -0.008 4.316 4.320 0.006 0.000 0.216 16 A C 2.154 179.638 177.584 -0.168 0.000 1.186 16 A CA 1.787 53.816 52.037 -0.013 0.000 0.620 16 A CB -0.878 18.127 19.000 0.009 0.000 0.822 16 A HN 1.092 nan 8.150 nan 0.000 0.443 17 L N -1.957 119.108 121.223 -0.263 0.000 2.201 17 L HA 0.007 4.351 4.340 0.006 0.000 0.212 17 L C 2.177 178.678 176.870 -0.614 0.000 1.105 17 L CA 1.954 56.525 54.840 -0.450 0.000 0.775 17 L CB -0.617 41.141 42.059 -0.502 0.000 0.913 17 L HN 0.170 nan 8.230 nan 0.000 0.440 18 R N -0.210 119.985 120.500 -0.509 0.000 2.075 18 R HA 0.047 4.391 4.340 0.006 0.000 0.232 18 R C 2.319 178.115 176.300 -0.841 0.000 1.126 18 R CA 1.899 57.575 56.100 -0.707 0.000 0.963 18 R CB -0.454 29.779 30.300 -0.112 0.000 0.858 18 R HN 0.390 nan 8.270 nan 0.000 0.435 19 M N 0.452 119.757 119.600 -0.493 0.000 2.108 19 M HA -0.193 4.291 4.480 0.006 0.000 0.261 19 M C 2.348 178.252 176.300 -0.661 0.000 1.066 19 M CA 1.514 56.557 55.300 -0.429 0.000 1.107 19 M CB -0.334 32.260 32.600 -0.010 0.000 1.356 19 M HN 0.233 nan 8.290 nan 0.000 0.406 20 L N 0.603 121.262 121.223 -0.940 0.000 1.989 20 L HA -0.242 4.101 4.340 0.006 0.000 0.211 20 L C 2.270 178.639 176.870 -0.834 0.000 1.071 20 L CA 1.525 55.519 54.840 -1.410 0.000 0.749 20 L CB -0.238 41.181 42.059 -1.066 0.000 0.890 20 L HN 0.253 nan 8.230 nan 0.000 0.431 21 L N -0.397 120.367 121.223 -0.766 0.000 2.046 21 L HA -0.215 4.128 4.340 0.006 0.000 0.208 21 L C 2.809 179.509 176.870 -0.285 0.000 1.077 21 L CA 1.208 55.698 54.840 -0.583 0.000 0.747 21 L CB -0.807 40.674 42.059 -0.963 0.000 0.896 21 L HN 0.393 nan 8.230 nan 0.000 0.432 22 A N -0.159 122.437 122.820 -0.374 0.000 1.858 22 A HA -0.292 4.032 4.320 0.006 0.000 0.216 22 A C 2.002 179.541 177.584 -0.075 0.000 1.190 22 A CA 2.159 54.127 52.037 -0.116 0.000 0.617 22 A CB -0.725 17.968 19.000 -0.513 0.000 0.827 22 A HN 0.406 nan 8.150 nan 0.000 0.443 23 D N -1.044 119.266 120.400 -0.150 0.000 2.218 23 D HA -0.106 4.538 4.640 0.006 0.000 0.204 23 D C 1.723 178.021 176.300 -0.003 0.000 0.976 23 D CA 0.938 54.929 54.000 -0.015 0.000 0.853 23 D CB -0.008 40.859 40.800 0.111 0.000 0.939 23 D HN 0.310 nan 8.370 nan 0.000 0.481 24 Q N -0.617 119.138 119.800 -0.076 0.000 2.365 24 Q HA 0.202 4.546 4.340 0.006 0.000 0.203 24 Q C 1.166 177.174 176.000 0.014 0.000 0.929 24 Q CA 0.616 56.400 55.803 -0.031 0.000 0.948 24 Q CB 0.464 29.151 28.738 -0.086 0.000 1.043 24 Q HN 0.364 nan 8.270 nan 0.000 0.505 25 G N 1.558 110.379 108.800 0.035 0.000 2.221 25 G HA2 -0.233 3.731 3.960 0.006 0.000 0.265 25 G HA3 -0.233 3.731 3.960 0.006 0.000 0.265 25 G C -0.010 174.952 174.900 0.104 0.000 1.041 25 G CA 0.139 45.281 45.100 0.069 0.000 0.807 25 G HN 0.187 nan 8.290 nan 0.000 0.502 26 Q N 0.180 120.066 119.800 0.143 0.000 2.222 26 Q HA 0.609 4.952 4.340 0.006 0.000 0.252 26 Q C 0.482 176.702 176.000 0.367 0.000 0.926 26 Q CA 0.096 56.041 55.803 0.235 0.000 0.899 26 Q CB 1.797 30.686 28.738 0.252 0.000 1.250 26 Q HN 0.668 nan 8.270 nan 0.000 0.441 27 S N 0.858 116.757 115.700 0.331 0.000 2.525 27 S HA 0.798 5.271 4.470 0.006 0.000 0.290 27 S C -0.720 174.168 174.600 0.480 0.000 1.152 27 S CA -0.826 57.548 58.200 0.289 0.000 1.072 27 S CB 0.869 64.129 63.200 0.100 0.000 1.027 27 S HN 0.648 nan 8.310 nan 0.000 0.500 28 W N 0.874 122.241 121.300 0.112 0.000 3.137 28 W HA 0.782 5.446 4.660 0.006 0.000 0.324 28 W C -1.421 175.137 176.519 0.066 0.000 1.253 28 W CA -1.077 56.343 57.345 0.125 0.000 1.183 28 W CB 0.965 30.522 29.460 0.162 0.000 1.424 28 W HN 0.713 nan 8.180 nan 0.000 0.566 29 K N 1.586 122.107 120.400 0.201 0.000 2.164 29 K HA 0.405 4.728 4.320 0.006 0.000 0.258 29 K C -0.719 175.984 176.600 0.171 0.000 0.951 29 K CA -0.185 56.131 56.287 0.049 0.000 0.844 29 K CB 1.557 34.075 32.500 0.031 0.000 1.099 29 K HN 0.433 nan 8.250 nan 0.000 0.435 30 E N 2.993 123.247 120.200 0.090 0.000 2.151 30 E HA 0.187 4.541 4.350 0.006 0.000 0.275 30 E C -0.824 175.835 176.600 0.099 0.000 0.936 30 E CA -0.549 55.952 56.400 0.168 0.000 0.777 30 E CB 1.655 31.456 29.700 0.169 0.000 1.108 30 E HN 0.533 nan 8.360 nan 0.000 0.401 31 E N 2.323 122.583 120.200 0.100 0.000 2.141 31 E HA 0.249 4.602 4.350 0.006 0.000 0.259 31 E C -0.661 175.976 176.600 0.061 0.000 0.883 31 E CA -0.633 55.804 56.400 0.062 0.000 0.744 31 E CB 1.954 31.680 29.700 0.043 0.000 1.150 31 E HN 0.171 nan 8.360 nan 0.000 0.420 32 V N 3.397 123.344 119.914 0.055 0.000 2.530 32 V HA 0.167 4.291 4.120 0.006 0.000 0.282 32 V C 0.377 176.489 176.094 0.029 0.000 1.048 32 V CA -0.567 61.761 62.300 0.045 0.000 0.997 32 V CB 1.416 33.271 31.823 0.054 0.000 0.987 32 V HN 0.314 nan 8.190 nan 0.000 0.477 33 V N 4.746 124.654 119.914 -0.011 0.000 2.398 33 V HA 0.441 4.564 4.120 0.006 0.000 0.286 33 V C 0.551 176.716 176.094 0.118 0.000 1.026 33 V CA -0.417 61.895 62.300 0.019 0.000 0.868 33 V CB 1.756 33.496 31.823 -0.138 0.000 0.982 33 V HN 1.053 nan 8.190 nan 0.000 0.443 34 T N 1.599 116.240 114.554 0.146 0.000 2.902 34 T HA 0.415 4.768 4.350 0.006 0.000 0.280 34 T C 1.144 175.975 174.700 0.218 0.000 0.992 34 T CA -0.017 62.174 62.100 0.151 0.000 1.015 34 T CB 1.843 70.774 68.868 0.104 0.000 1.044 34 T HN 0.262 nan 8.240 nan 0.000 0.520 35 V N 1.625 121.636 119.914 0.161 0.000 2.214 35 V HA -0.227 3.897 4.120 0.006 0.000 0.247 35 V C 2.499 178.709 176.094 0.194 0.000 1.051 35 V CA 2.795 65.198 62.300 0.172 0.000 1.003 35 V CB -1.130 30.743 31.823 0.083 0.000 0.635 35 V HN 1.068 nan 8.190 nan 0.000 0.447 36 E N 0.119 120.394 120.200 0.123 0.000 2.132 36 E HA -0.291 4.062 4.350 0.006 0.000 0.218 36 E C 2.177 178.852 176.600 0.125 0.000 1.058 36 E CA 2.745 59.205 56.400 0.099 0.000 0.882 36 E CB -1.156 28.586 29.700 0.070 0.000 0.774 36 E HN 0.720 nan 8.360 nan 0.000 0.467 37 T N -0.000 114.646 114.554 0.154 0.000 2.665 37 T HA -0.218 4.135 4.350 0.006 0.000 0.268 37 T C 1.311 176.158 174.700 0.245 0.000 1.035 37 T CA 1.394 63.597 62.100 0.172 0.000 1.151 37 T CB -0.486 68.489 68.868 0.178 0.000 0.862 37 T HN 0.376 nan 8.240 nan 0.000 0.438 38 W N 1.567 122.930 121.300 0.106 0.000 2.378 38 W HA -0.141 4.523 4.660 0.006 0.000 0.313 38 W C 2.297 178.870 176.519 0.089 0.000 1.197 38 W CA 1.044 58.473 57.345 0.141 0.000 1.304 38 W CB -0.246 29.378 29.460 0.272 0.000 1.148 38 W HN 0.326 nan 8.180 nan 0.000 0.494 39 Q N 0.038 119.934 119.800 0.159 0.000 2.234 39 Q HA -0.256 4.087 4.340 0.006 0.000 0.206 39 Q C 2.110 178.081 176.000 -0.048 0.000 0.980 39 Q CA 1.430 57.240 55.803 0.012 0.000 0.869 39 Q CB -0.393 28.383 28.738 0.065 0.000 0.912 39 Q HN 0.309 nan 8.270 nan 0.000 0.436 40 E N -0.546 119.644 120.200 -0.016 0.000 2.160 40 E HA -0.198 4.155 4.350 0.006 0.000 0.195 40 E C 1.322 177.869 176.600 -0.088 0.000 0.991 40 E CA 1.320 57.702 56.400 -0.031 0.000 0.810 40 E CB 0.039 29.741 29.700 0.003 0.000 0.742 40 E HN 0.503 nan 8.360 nan 0.000 0.466 41 G N -0.228 108.469 108.800 -0.173 0.000 2.317 41 G HA2 -0.392 3.571 3.960 0.006 0.000 0.227 41 G HA3 -0.392 3.571 3.960 0.006 0.000 0.227 41 G C 1.333 176.110 174.900 -0.204 0.000 1.042 41 G CA 1.129 46.086 45.100 -0.238 0.000 0.623 41 G HN 0.462 nan 8.290 nan 0.000 0.509 42 S N 0.894 116.524 115.700 -0.117 0.000 2.353 42 S HA 0.024 4.498 4.470 0.006 0.000 0.222 42 S C 2.234 176.790 174.600 -0.072 0.000 1.035 42 S CA 1.443 59.597 58.200 -0.076 0.000 1.025 42 S CB -0.537 62.644 63.200 -0.032 0.000 0.902 42 S HN 0.659 nan 8.310 nan 0.000 0.440 43 L N 1.879 123.078 121.223 -0.040 0.000 1.990 43 L HA -0.216 4.128 4.340 0.006 0.000 0.213 43 L C 2.822 179.681 176.870 -0.018 0.000 1.072 43 L CA 2.357 57.225 54.840 0.047 0.000 0.755 43 L CB -0.609 41.567 42.059 0.195 0.000 0.889 43 L HN 0.460 nan 8.230 nan 0.000 0.432 44 K N -0.229 119.950 120.400 -0.368 0.000 2.020 44 K HA -0.244 4.080 4.320 0.006 0.000 0.212 44 K C 1.936 178.405 176.600 -0.218 0.000 1.050 44 K CA 1.843 57.768 56.287 -0.603 0.000 0.929 44 K CB -0.223 31.541 32.500 -1.228 0.000 0.714 44 K HN 0.428 nan 8.250 nan 0.000 0.443 45 A N 0.727 123.425 122.820 -0.203 0.000 2.024 45 A HA -0.156 4.168 4.320 0.006 0.000 0.220 45 A C 2.036 179.569 177.584 -0.084 0.000 1.164 45 A CA 2.172 54.134 52.037 -0.124 0.000 0.643 45 A CB -0.632 18.303 19.000 -0.109 0.000 0.806 45 A HN 0.605 nan 8.150 nan 0.000 0.451 46 S N -1.915 113.754 115.700 -0.051 0.000 2.527 46 S HA 0.048 4.522 4.470 0.006 0.000 0.222 46 S C 0.592 175.176 174.600 -0.027 0.000 0.985 46 S CA 0.169 58.358 58.200 -0.018 0.000 0.921 46 S CB -1.013 62.206 63.200 0.030 0.000 0.772 46 S HN 0.431 nan 8.310 nan 0.000 0.529 47 C N 2.501 121.776 119.300 -0.041 0.000 2.514 47 C HA 0.407 4.871 4.460 0.006 0.000 0.392 47 C C 1.845 176.526 174.990 -0.515 0.000 1.294 47 C CA -0.796 58.098 59.018 -0.206 0.000 1.957 47 C CB 0.134 27.941 27.740 0.111 0.000 2.541 47 C HN 0.628 nan 8.230 nan 0.000 0.569 48 L N 3.495 124.033 121.223 -1.141 0.000 2.010 48 L HA -0.201 4.143 4.340 0.006 0.000 0.219 48 L C 1.254 177.695 176.870 -0.716 0.000 1.077 48 L CA 2.378 56.653 54.840 -0.942 0.000 0.773 48 L CB -0.545 40.794 42.059 -1.200 0.000 0.892 48 L HN 0.800 nan 8.230 nan 0.000 0.436 49 Y N -0.452 119.689 120.300 -0.265 0.000 2.658 49 Y HA 0.477 5.032 4.550 0.007 0.000 0.276 49 Y C 1.526 177.423 175.900 -0.006 0.000 1.167 49 Y CA -0.228 57.824 58.100 -0.081 0.000 1.230 49 Y CB -0.185 38.264 38.460 -0.019 0.000 1.144 49 Y HN 0.260 nan 8.280 nan 0.000 0.529 50 G N 0.734 109.572 108.800 0.063 0.000 2.225 50 G HA2 -0.272 3.692 3.960 0.006 0.000 0.267 50 G HA3 -0.272 3.692 3.960 0.006 0.000 0.267 50 G C -0.066 175.060 174.900 0.378 0.000 1.024 50 G CA 0.356 45.539 45.100 0.139 0.000 0.784 50 G HN 0.449 nan 8.290 nan 0.000 0.507 51 Q N -1.688 118.359 119.800 0.411 0.000 2.553 51 Q HA 0.778 5.122 4.340 0.006 0.000 0.293 51 Q C -0.235 175.997 176.000 0.387 0.000 1.038 51 Q CA -1.024 55.064 55.803 0.475 0.000 0.777 51 Q CB 1.879 30.820 28.738 0.339 0.000 1.487 51 Q HN 0.219 nan 8.270 nan 0.000 0.426 52 L N 1.498 122.829 121.223 0.180 0.000 2.313 52 L HA 0.640 4.984 4.340 0.006 0.000 0.268 52 L C -2.140 174.868 176.870 0.230 0.000 1.010 52 L CA -2.133 52.761 54.840 0.090 0.000 0.814 52 L CB 1.344 43.161 42.059 -0.403 0.000 1.304 52 L HN 0.456 nan 8.230 nan 0.000 0.441 53 P HA 0.091 nan 4.420 nan 0.000 0.272 53 P C -1.492 175.843 177.300 0.058 0.000 1.223 53 P CA -0.332 62.787 63.100 0.032 0.000 0.784 53 P CB 1.015 32.583 31.700 -0.219 0.000 0.923 54 K N 1.712 122.114 120.400 0.002 0.000 2.270 54 K HA 0.518 4.842 4.320 0.006 0.000 0.255 54 K C -1.863 174.697 176.600 -0.067 0.000 0.936 54 K CA -0.698 55.486 56.287 -0.171 0.000 0.809 54 K CB 0.992 33.442 32.500 -0.084 0.000 1.131 54 K HN 0.329 nan 8.250 nan 0.000 0.427 55 F N 2.562 122.325 119.950 -0.311 0.000 2.551 55 F HA 0.378 4.909 4.527 0.007 0.000 0.316 55 F C -1.219 174.486 175.800 -0.159 0.000 1.089 55 F CA -0.350 57.536 58.000 -0.189 0.000 0.915 55 F CB 2.229 41.117 39.000 -0.188 0.000 1.186 55 F HN 0.528 nan 8.300 nan 0.000 0.456 56 Q N 3.736 123.149 119.800 -0.645 0.000 2.321 56 Q HA 0.285 4.629 4.340 0.006 0.000 0.270 56 Q C -1.832 173.890 176.000 -0.464 0.000 1.032 56 Q CA -0.895 54.671 55.803 -0.396 0.000 0.784 56 Q CB 2.369 30.959 28.738 -0.246 0.000 1.264 56 Q HN 0.487 nan 8.270 nan 0.000 0.448 57 D N 2.160 122.480 120.400 -0.134 0.000 2.404 57 D HA 0.403 5.047 4.640 0.006 0.000 0.267 57 D C 0.531 176.827 176.300 -0.008 0.000 1.194 57 D CA 0.592 54.628 54.000 0.060 0.000 0.910 57 D CB 0.438 41.487 40.800 0.416 0.000 1.090 57 D HN 0.743 nan 8.370 nan 0.000 0.511 58 G N 4.314 113.068 108.800 -0.077 0.000 2.527 58 G HA2 -0.306 3.658 3.960 0.006 0.000 0.268 58 G HA3 -0.306 3.658 3.960 0.006 0.000 0.268 58 G C 0.570 175.439 174.900 -0.051 0.000 1.175 58 G CA 0.378 45.442 45.100 -0.060 0.000 0.962 58 G HN 0.561 nan 8.290 nan 0.000 0.560 59 D N 0.535 120.916 120.400 -0.032 0.000 2.328 59 D HA 0.175 4.819 4.640 0.006 0.000 0.226 59 D C 1.099 177.383 176.300 -0.026 0.000 1.066 59 D CA -0.038 53.945 54.000 -0.028 0.000 0.861 59 D CB 0.042 40.832 40.800 -0.018 0.000 0.912 59 D HN 0.480 nan 8.370 nan 0.000 0.521 60 L N 1.312 122.518 121.223 -0.028 0.000 2.278 60 L HA 0.270 4.614 4.340 0.006 0.000 0.287 60 L C -0.749 176.085 176.870 -0.060 0.000 1.072 60 L CA 0.104 54.921 54.840 -0.038 0.000 0.819 60 L CB 0.988 43.020 42.059 -0.045 0.000 1.176 60 L HN -0.116 nan 8.230 nan 0.000 0.435 61 T N 5.680 120.197 114.554 -0.061 0.000 2.771 61 T HA 0.529 4.883 4.350 0.006 0.000 0.281 61 T C -0.326 174.287 174.700 -0.145 0.000 0.982 61 T CA -0.417 61.616 62.100 -0.111 0.000 0.978 61 T CB 1.467 70.292 68.868 -0.071 0.000 0.930 61 T HN 0.229 nan 8.240 nan 0.000 0.447 62 L N 3.226 124.313 121.223 -0.226 0.000 2.323 62 L HA 0.686 5.030 4.340 0.006 0.000 0.265 62 L C -0.987 175.596 176.870 -0.478 0.000 1.012 62 L CA -1.049 53.674 54.840 -0.196 0.000 0.820 62 L CB 1.386 43.402 42.059 -0.072 0.000 1.334 62 L HN 0.627 nan 8.230 nan 0.000 0.427 63 Y N 0.115 120.462 120.300 0.079 0.000 2.581 63 Y HA 0.643 5.197 4.550 0.006 0.000 0.345 63 Y C -0.691 175.272 175.900 0.104 0.000 1.036 63 Y CA -0.899 57.270 58.100 0.115 0.000 1.042 63 Y CB 1.701 40.264 38.460 0.172 0.000 1.289 63 Y HN 0.462 nan 8.280 nan 0.000 0.471 64 Q N 0.209 120.151 119.800 0.237 0.000 2.375 64 Q HA -0.122 4.221 4.340 0.006 0.000 0.245 64 Q C 0.794 176.789 176.000 -0.008 0.000 1.129 64 Q CA 0.562 56.432 55.803 0.112 0.000 0.513 64 Q CB -0.883 27.922 28.738 0.112 0.000 0.631 64 Q HN 1.012 nan 8.270 nan 0.000 0.320 65 S N 1.205 116.880 115.700 -0.041 0.000 2.374 65 S HA -0.203 4.271 4.470 0.006 0.000 0.227 65 S C 1.134 175.650 174.600 -0.140 0.000 1.037 65 S CA 1.602 59.728 58.200 -0.122 0.000 1.024 65 S CB 0.009 63.145 63.200 -0.108 0.000 0.861 65 S HN 0.640 nan 8.310 nan 0.000 0.456 66 N N 1.016 119.666 118.700 -0.084 0.000 2.396 66 N HA 0.006 4.749 4.740 0.006 0.000 0.180 66 N C 1.577 176.991 175.510 -0.159 0.000 1.028 66 N CA 1.397 54.388 53.050 -0.097 0.000 0.893 66 N CB -0.659 37.815 38.487 -0.022 0.000 0.967 66 N HN 0.506 nan 8.380 nan 0.000 0.440 67 T N 1.642 116.128 114.554 -0.114 0.000 2.812 67 T HA 0.082 4.436 4.350 0.006 0.000 0.264 67 T C 2.119 176.708 174.700 -0.186 0.000 1.042 67 T CA 0.500 62.537 62.100 -0.105 0.000 1.140 67 T CB 0.038 68.892 68.868 -0.024 0.000 0.870 67 T HN 0.146 nan 8.240 nan 0.000 0.445 68 I N 0.706 121.119 120.570 -0.260 0.000 2.226 68 I HA -0.116 4.058 4.170 0.006 0.000 0.245 68 I C 2.221 178.049 176.117 -0.482 0.000 1.100 68 I CA 1.094 62.124 61.300 -0.450 0.000 1.374 68 I CB -0.395 37.211 38.000 -0.656 0.000 1.057 68 I HN 0.179 nan 8.210 nan 0.000 0.413 69 L N 0.181 121.141 121.223 -0.439 0.000 2.017 69 L HA -0.195 4.149 4.340 0.006 0.000 0.208 69 L C 2.798 179.186 176.870 -0.803 0.000 1.073 69 L CA 1.485 56.030 54.840 -0.491 0.000 0.745 69 L CB -0.471 41.406 42.059 -0.303 0.000 0.894 69 L HN 0.144 nan 8.230 nan 0.000 0.432 70 R N -1.430 118.555 120.500 -0.859 0.000 2.115 70 R HA -0.194 4.150 4.340 0.006 0.000 0.230 70 R C 2.290 178.392 176.300 -0.330 0.000 1.111 70 R CA 1.264 56.828 56.100 -0.894 0.000 0.976 70 R CB -0.395 29.647 30.300 -0.429 0.000 0.870 70 R HN 0.381 nan 8.270 nan 0.000 0.445 71 H N 0.640 119.521 119.070 -0.316 0.000 2.293 71 H HA -0.084 4.475 4.556 0.006 0.000 0.300 71 H C 1.686 176.913 175.328 -0.170 0.000 1.082 71 H CA 1.445 57.386 56.048 -0.178 0.000 1.308 71 H CB -0.073 29.589 29.762 -0.167 0.000 1.375 71 H HN -0.031 nan 8.280 nan 0.000 0.495 72 L N 0.297 121.275 121.223 -0.409 0.000 2.046 72 L HA -0.022 4.321 4.340 0.006 0.000 0.208 72 L C 2.782 179.497 176.870 -0.257 0.000 1.077 72 L CA 1.896 56.485 54.840 -0.418 0.000 0.747 72 L CB -1.552 40.221 42.059 -0.477 0.000 0.896 72 L HN 0.582 nan 8.230 nan 0.000 0.432 73 G N -1.365 107.301 108.800 -0.223 0.000 2.422 73 G HA2 -0.278 3.685 3.960 0.006 0.000 0.218 73 G HA3 -0.278 3.685 3.960 0.006 0.000 0.218 73 G C 1.940 176.918 174.900 0.130 0.000 1.146 73 G CA 0.659 45.762 45.100 0.005 0.000 0.769 73 G HN 0.275 nan 8.290 nan 0.000 0.547 74 R N 0.057 120.624 120.500 0.113 0.000 2.062 74 R HA -0.081 4.262 4.340 0.006 0.000 0.231 74 R C 3.042 179.337 176.300 -0.008 0.000 1.136 74 R CA 1.993 58.160 56.100 0.112 0.000 0.948 74 R CB -0.495 29.843 30.300 0.064 0.000 0.845 74 R HN 0.487 nan 8.270 nan 0.000 0.430 75 T N -1.429 113.050 114.554 -0.124 0.000 2.951 75 T HA -0.042 4.312 4.350 0.006 0.000 0.268 75 T C 1.502 176.172 174.700 -0.050 0.000 1.073 75 T CA 0.634 62.668 62.100 -0.111 0.000 1.134 75 T CB 0.084 68.820 68.868 -0.220 0.000 0.884 75 T HN 0.055 nan 8.240 nan 0.000 0.479 76 L N 1.026 122.218 121.223 -0.052 0.000 2.607 76 L HA 0.495 4.839 4.340 0.006 0.000 0.228 76 L C 1.795 178.668 176.870 0.006 0.000 1.123 76 L CA 0.532 55.360 54.840 -0.020 0.000 0.890 76 L CB -0.610 41.419 42.059 -0.049 0.000 1.103 76 L HN 0.645 nan 8.230 nan 0.000 0.468 77 G N 0.596 109.413 108.800 0.028 0.000 2.212 77 G HA2 -0.248 3.716 3.960 0.006 0.000 0.255 77 G HA3 -0.248 3.716 3.960 0.006 0.000 0.255 77 G C 0.274 175.208 174.900 0.057 0.000 1.062 77 G CA 0.306 45.434 45.100 0.046 0.000 0.815 77 G HN 0.317 nan 8.290 nan 0.000 0.497 78 L N -1.040 120.244 121.223 0.100 0.000 2.999 78 L HA 0.475 4.819 4.340 0.006 0.000 0.263 78 L C 0.169 177.154 176.870 0.191 0.000 1.320 78 L CA -0.724 54.172 54.840 0.092 0.000 0.913 78 L CB 0.323 42.442 42.059 0.100 0.000 1.296 78 L HN 0.144 nan 8.230 nan 0.000 0.546 79 Y N 1.169 121.522 120.300 0.089 0.000 2.685 79 Y HA 0.535 5.089 4.550 0.007 0.000 0.257 79 Y C 0.772 176.700 175.900 0.046 0.000 1.053 79 Y CA -0.560 57.623 58.100 0.138 0.000 1.106 79 Y CB 0.871 39.440 38.460 0.181 0.000 1.193 79 Y HN 0.386 nan 8.280 nan 0.000 0.602 80 G N 1.469 110.370 108.800 0.169 0.000 2.730 80 G HA2 -0.254 3.710 3.960 0.006 0.000 0.686 80 G HA3 -0.254 3.710 3.960 0.006 0.000 0.686 80 G C 0.564 175.502 174.900 0.065 0.000 1.343 80 G CA -0.189 44.970 45.100 0.098 0.000 0.826 80 G HN 0.455 nan 8.290 nan 0.000 0.582 81 K N -0.384 120.037 120.400 0.036 0.000 2.400 81 K HA 0.293 4.616 4.320 0.006 0.000 0.194 81 K C 0.519 177.130 176.600 0.018 0.000 1.033 81 K CA 1.421 57.722 56.287 0.023 0.000 1.021 81 K CB 0.241 32.752 32.500 0.017 0.000 0.808 81 K HN 0.847 nan 8.250 nan 0.000 0.505 82 D N -1.084 119.328 120.400 0.021 0.000 2.825 82 D HA 0.007 4.650 4.640 0.006 0.000 0.327 82 D C 0.356 176.660 176.300 0.006 0.000 1.277 82 D CA -0.800 53.205 54.000 0.008 0.000 0.950 82 D CB 0.562 41.366 40.800 0.008 0.000 1.438 82 D HN -0.136 nan 8.370 nan 0.000 0.526 83 Q N -0.904 118.893 119.800 -0.005 0.000 2.167 83 Q HA -0.172 4.172 4.340 0.006 0.000 0.202 83 Q C 1.779 177.785 176.000 0.010 0.000 0.970 83 Q CA 1.442 57.239 55.803 -0.010 0.000 0.855 83 Q CB 0.011 28.740 28.738 -0.015 0.000 0.911 83 Q HN 0.546 nan 8.270 nan 0.000 0.438 84 Q N 0.709 120.517 119.800 0.014 0.000 2.079 84 Q HA -0.186 4.158 4.340 0.006 0.000 0.200 84 Q C 1.652 177.671 176.000 0.031 0.000 0.974 84 Q CA 1.197 57.011 55.803 0.019 0.000 0.840 84 Q CB 0.225 28.970 28.738 0.013 0.000 0.898 84 Q HN 0.372 nan 8.270 nan 0.000 0.430 85 E N -0.239 119.983 120.200 0.035 0.000 2.106 85 E HA -0.162 4.192 4.350 0.006 0.000 0.192 85 E C 1.911 178.563 176.600 0.087 0.000 0.984 85 E CA 0.723 57.151 56.400 0.046 0.000 0.806 85 E CB -0.082 29.642 29.700 0.041 0.000 0.750 85 E HN 0.433 nan 8.360 nan 0.000 0.458 86 A N 1.678 124.569 122.820 0.119 0.000 1.940 86 A HA -0.158 4.166 4.320 0.006 0.000 0.219 86 A C 2.399 180.126 177.584 0.239 0.000 1.176 86 A CA 1.784 53.968 52.037 0.245 0.000 0.631 86 A CB -0.554 18.479 19.000 0.054 0.000 0.814 86 A HN 0.292 nan 8.150 nan 0.000 0.446 87 A N -0.339 122.554 122.820 0.121 0.000 1.898 87 A HA 0.006 4.329 4.320 0.006 0.000 0.216 87 A C 2.146 179.776 177.584 0.077 0.000 1.181 87 A CA 1.429 53.525 52.037 0.098 0.000 0.620 87 A CB -0.559 18.473 19.000 0.053 0.000 0.819 87 A HN 0.474 nan 8.150 nan 0.000 0.442 88 L N -0.603 120.651 121.223 0.050 0.000 2.093 88 L HA -0.132 4.212 4.340 0.006 0.000 0.208 88 L C 2.469 179.336 176.870 -0.006 0.000 1.085 88 L CA 0.780 55.630 54.840 0.016 0.000 0.755 88 L CB -0.550 41.512 42.059 0.005 0.000 0.904 88 L HN 0.225 nan 8.230 nan 0.000 0.435 89 V N -0.221 119.688 119.914 -0.009 0.000 2.343 89 V HA -0.291 3.833 4.120 0.006 0.000 0.247 89 V C 2.136 178.149 176.094 -0.134 0.000 1.051 89 V CA 1.877 64.088 62.300 -0.150 0.000 1.036 89 V CB -0.462 31.233 31.823 -0.213 0.000 0.654 89 V HN 0.429 nan 8.190 nan 0.000 0.451 90 D N -0.667 119.770 120.400 0.062 0.000 2.117 90 D HA -0.193 4.450 4.640 0.006 0.000 0.197 90 D C 2.057 178.400 176.300 0.070 0.000 0.987 90 D CA 1.498 55.578 54.000 0.134 0.000 0.829 90 D CB -0.233 40.695 40.800 0.213 0.000 0.961 90 D HN 0.391 nan 8.370 nan 0.000 0.460 91 M N 0.314 119.941 119.600 0.044 0.000 2.149 91 M HA -0.171 4.312 4.480 0.006 0.000 0.261 91 M C 1.889 178.205 176.300 0.026 0.000 1.064 91 M CA 1.178 56.493 55.300 0.026 0.000 1.102 91 M CB 0.137 32.740 32.600 0.005 0.000 1.369 91 M HN -0.150 nan 8.290 nan 0.000 0.408 92 V N 0.670 120.594 119.914 0.015 0.000 2.307 92 V HA -0.266 3.858 4.120 0.006 0.000 0.245 92 V C 1.968 178.120 176.094 0.096 0.000 1.045 92 V CA 2.250 64.594 62.300 0.073 0.000 1.024 92 V CB -1.062 30.765 31.823 0.008 0.000 0.651 92 V HN 0.565 nan 8.190 nan 0.000 0.449 93 N N 0.214 118.918 118.700 0.006 0.000 2.166 93 N HA -0.183 4.561 4.740 0.006 0.000 0.186 93 N C 1.458 177.025 175.510 0.095 0.000 1.019 93 N CA 1.481 54.557 53.050 0.044 0.000 0.856 93 N CB -0.160 38.387 38.487 0.100 0.000 0.993 93 N HN 0.429 nan 8.380 nan 0.000 0.426 94 D N -0.944 119.512 120.400 0.093 0.000 2.144 94 D HA -0.061 4.583 4.640 0.006 0.000 0.199 94 D C 1.866 178.226 176.300 0.101 0.000 0.984 94 D CA 1.249 55.301 54.000 0.087 0.000 0.834 94 D CB -0.794 40.046 40.800 0.067 0.000 0.955 94 D HN 0.422 nan 8.370 nan 0.000 0.465 95 G N 0.520 109.397 108.800 0.129 0.000 2.402 95 G HA2 -0.193 3.771 3.960 0.006 0.000 0.216 95 G HA3 -0.193 3.771 3.960 0.006 0.000 0.216 95 G C 1.861 176.954 174.900 0.323 0.000 1.162 95 G CA 0.712 45.926 45.100 0.190 0.000 0.777 95 G HN 0.229 nan 8.290 nan 0.000 0.539 96 V N 1.030 121.101 119.914 0.262 0.000 2.287 96 V HA -0.184 3.939 4.120 0.006 0.000 0.248 96 V C 2.689 178.836 176.094 0.088 0.000 1.053 96 V CA 2.396 64.737 62.300 0.069 0.000 1.027 96 V CB -0.375 31.412 31.823 -0.061 0.000 0.646 96 V HN 0.520 nan 8.190 nan 0.000 0.447 97 E N 0.610 120.867 120.200 0.095 0.000 2.085 97 E HA -0.248 4.106 4.350 0.006 0.000 0.194 97 E C 1.762 178.429 176.600 0.112 0.000 0.994 97 E CA 1.832 58.288 56.400 0.093 0.000 0.801 97 E CB -0.397 29.351 29.700 0.080 0.000 0.743 97 E HN 0.591 nan 8.360 nan 0.000 0.453 98 D N -0.322 120.147 120.400 0.115 0.000 2.097 98 D HA -0.149 4.495 4.640 0.006 0.000 0.195 98 D C 1.827 178.213 176.300 0.144 0.000 0.989 98 D CA 0.996 55.063 54.000 0.112 0.000 0.827 98 D CB -0.327 40.526 40.800 0.089 0.000 0.966 98 D HN 0.230 nan 8.370 nan 0.000 0.456 99 L N 0.877 122.200 121.223 0.166 0.000 2.109 99 L HA -0.020 4.324 4.340 0.006 0.000 0.207 99 L C 2.203 179.247 176.870 0.289 0.000 1.086 99 L CA 1.452 56.413 54.840 0.201 0.000 0.760 99 L CB -0.469 41.683 42.059 0.156 0.000 0.910 99 L HN -0.133 nan 8.230 nan 0.000 0.437 100 R N -1.388 119.248 120.500 0.227 0.000 2.105 100 R HA -0.193 4.151 4.340 0.006 0.000 0.239 100 R C 2.340 178.818 176.300 0.298 0.000 1.135 100 R CA 1.915 58.167 56.100 0.255 0.000 0.967 100 R CB -0.584 29.809 30.300 0.155 0.000 0.861 100 R HN 0.499 nan 8.270 nan 0.000 0.442 101 C N 0.623 120.057 119.300 0.224 0.000 2.425 101 C HA -0.040 4.424 4.460 0.006 0.000 0.277 101 C C 2.370 177.499 174.990 0.232 0.000 1.280 101 C CA 0.805 59.941 59.018 0.196 0.000 1.744 101 C CB -0.573 27.250 27.740 0.138 0.000 1.989 101 C HN 0.510 nan 8.230 nan 0.000 0.491 102 K N -0.483 120.086 120.400 0.282 0.000 2.097 102 K HA -0.166 4.157 4.320 0.006 0.000 0.205 102 K C 1.931 178.786 176.600 0.424 0.000 1.050 102 K CA 1.539 58.034 56.287 0.348 0.000 0.938 102 K CB -0.380 32.346 32.500 0.376 0.000 0.718 102 K HN 0.666 nan 8.250 nan 0.000 0.442 103 Y N 1.659 122.150 120.300 0.319 0.000 2.181 103 Y HA -0.176 4.377 4.550 0.004 0.000 0.288 103 Y C 1.851 177.768 175.900 0.028 0.000 1.146 103 Y CA 1.324 59.480 58.100 0.094 0.000 1.164 103 Y CB -0.124 38.420 38.460 0.141 0.000 0.982 103 Y HN -0.086 nan 8.280 nan 0.000 0.515 104 I N -0.711 119.997 120.570 0.230 0.000 2.286 104 I HA -0.310 3.864 4.170 0.006 0.000 0.248 104 I C 2.798 179.008 176.117 0.155 0.000 1.115 104 I CA 1.595 63.021 61.300 0.211 0.000 1.392 104 I CB -0.588 37.591 38.000 0.298 0.000 1.065 104 I HN 0.260 nan 8.210 nan 0.000 0.418 105 S N 0.943 116.717 115.700 0.123 0.000 2.356 105 S HA -0.205 4.269 4.470 0.006 0.000 0.223 105 S C 2.025 176.645 174.600 0.034 0.000 1.032 105 S CA 1.553 59.813 58.200 0.099 0.000 1.005 105 S CB -0.339 62.928 63.200 0.111 0.000 0.867 105 S HN 0.354 nan 8.310 nan 0.000 0.449 106 L N 1.798 122.983 121.223 -0.063 0.000 1.994 106 L HA -0.025 4.319 4.340 0.006 0.000 0.208 106 L C 2.114 178.893 176.870 -0.152 0.000 1.071 106 L CA 1.786 56.527 54.840 -0.165 0.000 0.745 106 L CB -0.693 41.104 42.059 -0.437 0.000 0.892 106 L HN 0.294 nan 8.230 nan 0.000 0.431 107 I N -0.746 119.639 120.570 -0.308 0.000 2.151 107 I HA -0.337 3.836 4.170 0.006 0.000 0.243 107 I C 2.417 178.323 176.117 -0.351 0.000 1.080 107 I CA 1.976 63.050 61.300 -0.377 0.000 1.339 107 I CB -1.367 36.190 38.000 -0.739 0.000 1.039 107 I HN 0.345 nan 8.210 nan 0.000 0.409 108 Y N -0.414 119.821 120.300 -0.107 0.000 2.497 108 Y HA 0.027 4.580 4.550 0.006 0.000 0.265 108 Y C 2.571 178.449 175.900 -0.038 0.000 1.111 108 Y CA 0.642 58.700 58.100 -0.071 0.000 1.288 108 Y CB -0.235 38.189 38.460 -0.060 0.000 1.082 108 Y HN 0.025 nan 8.280 nan 0.000 0.536 109 T N -0.309 114.310 114.554 0.108 0.000 3.046 109 T HA 0.047 4.401 4.350 0.006 0.000 0.242 109 T C 0.191 174.920 174.700 0.048 0.000 1.018 109 T CA 0.772 62.916 62.100 0.074 0.000 1.131 109 T CB -0.146 68.763 68.868 0.069 0.000 0.904 109 T HN 0.542 nan 8.240 nan 0.000 0.459 110 N N -0.244 118.478 118.700 0.037 0.000 2.884 110 N HA 0.148 4.892 4.740 0.006 0.000 0.211 110 N C 0.018 175.540 175.510 0.020 0.000 1.442 110 N CA -0.404 52.665 53.050 0.033 0.000 0.757 110 N CB -0.404 38.098 38.487 0.024 0.000 1.461 110 N HN 0.037 nan 8.380 nan 0.000 0.557 111 Y N 1.414 121.655 120.300 -0.099 0.000 2.114 111 Y HA -0.136 4.425 4.550 0.019 0.000 0.284 111 Y C 1.827 177.677 175.900 -0.085 0.000 1.143 111 Y CA 1.892 59.913 58.100 -0.133 0.000 1.135 111 Y CB 0.233 38.591 38.460 -0.170 0.000 0.980 111 Y HN 0.391 nan 8.280 nan 0.000 0.499 112 E N 0.398 120.680 120.200 0.136 0.000 2.023 112 E HA -0.226 4.128 4.350 0.006 0.000 0.196 112 E C 2.320 178.905 176.600 -0.025 0.000 1.003 112 E CA 1.770 58.207 56.400 0.061 0.000 0.809 112 E CB -0.765 28.982 29.700 0.078 0.000 0.755 112 E HN 0.548 nan 8.360 nan 0.000 0.449 113 A N 0.026 122.839 122.820 -0.012 0.000 1.929 113 A HA 0.067 4.391 4.320 0.006 0.000 0.216 113 A C 2.280 179.847 177.584 -0.028 0.000 1.176 113 A CA 1.494 53.523 52.037 -0.014 0.000 0.628 113 A CB -0.648 18.354 19.000 0.003 0.000 0.816 113 A HN 0.321 nan 8.150 nan 0.000 0.444 114 G N -0.905 107.867 108.800 -0.047 0.000 2.939 114 G HA2 0.032 3.996 3.960 0.006 0.000 0.210 114 G HA3 0.032 3.996 3.960 0.006 0.000 0.210 114 G C 1.340 176.207 174.900 -0.056 0.000 1.160 114 G CA 0.707 45.789 45.100 -0.029 0.000 0.770 114 G HN 0.537 nan 8.290 nan 0.000 0.543 115 K N 0.788 121.075 120.400 -0.188 0.000 2.063 115 K HA -0.132 4.191 4.320 0.006 0.000 0.208 115 K C 1.816 178.383 176.600 -0.055 0.000 1.048 115 K CA 1.759 57.898 56.287 -0.247 0.000 0.928 115 K CB -0.016 32.188 32.500 -0.494 0.000 0.713 115 K HN 0.077 nan 8.250 nan 0.000 0.442 116 D N 0.936 121.314 120.400 -0.037 0.000 2.084 116 D HA -0.159 4.485 4.640 0.006 0.000 0.194 116 D C 1.606 177.931 176.300 0.042 0.000 0.990 116 D CA 1.274 55.278 54.000 0.006 0.000 0.826 116 D CB -0.403 40.396 40.800 -0.001 0.000 0.971 116 D HN 0.266 nan 8.370 nan 0.000 0.453 117 D N -0.491 119.935 120.400 0.044 0.000 2.117 117 D HA -0.171 4.473 4.640 0.006 0.000 0.197 117 D C 1.982 178.328 176.300 0.078 0.000 0.987 117 D CA 0.624 54.654 54.000 0.050 0.000 0.829 117 D CB -0.426 40.401 40.800 0.044 0.000 0.961 117 D HN 0.284 nan 8.370 nan 0.000 0.460 118 Y N 1.532 121.829 120.300 -0.007 0.000 2.145 118 Y HA -0.222 4.330 4.550 0.004 0.000 0.286 118 Y C 2.251 178.180 175.900 0.049 0.000 1.145 118 Y CA 1.189 59.302 58.100 0.022 0.000 1.148 118 Y CB -0.240 38.222 38.460 0.004 0.000 0.981 118 Y HN -0.209 nan 8.280 nan 0.000 0.507 119 V N 0.540 120.609 119.914 0.258 0.000 2.515 119 V HA -0.268 3.856 4.120 0.006 0.000 0.250 119 V C 2.078 178.223 176.094 0.085 0.000 1.058 119 V CA 2.088 64.503 62.300 0.192 0.000 1.064 119 V CB -0.535 31.380 31.823 0.153 0.000 0.675 119 V HN 0.342 nan 8.190 nan 0.000 0.461 120 K N 0.695 121.125 120.400 0.051 0.000 2.097 120 K HA -0.019 4.305 4.320 0.006 0.000 0.205 120 K C 2.139 178.740 176.600 0.002 0.000 1.050 120 K CA 1.405 57.708 56.287 0.026 0.000 0.938 120 K CB -0.293 32.218 32.500 0.018 0.000 0.718 120 K HN 0.466 nan 8.250 nan 0.000 0.442 121 A N 1.253 124.050 122.820 -0.039 0.000 2.169 121 A HA 0.027 4.351 4.320 0.006 0.000 0.212 121 A C 1.926 179.444 177.584 -0.110 0.000 1.153 121 A CA 0.291 52.279 52.037 -0.081 0.000 0.756 121 A CB -0.341 18.584 19.000 -0.124 0.000 0.813 121 A HN 0.180 nan 8.150 nan 0.000 0.471 122 L N 0.084 121.245 121.223 -0.102 0.000 2.013 122 L HA -0.143 4.200 4.340 0.006 0.000 0.212 122 L C -0.578 176.304 176.870 0.019 0.000 1.073 122 L CA 2.079 56.877 54.840 -0.070 0.000 0.753 122 L CB -1.116 40.983 42.059 0.066 0.000 0.890 122 L HN 0.243 nan 8.230 nan 0.000 0.432 123 P HA -0.151 nan 4.420 nan 0.000 0.216 123 P C 1.460 178.877 177.300 0.194 0.000 1.153 123 P CA 1.784 65.052 63.100 0.281 0.000 0.858 123 P CB -0.297 31.530 31.700 0.212 0.000 0.789 124 G N -0.402 108.438 108.800 0.067 0.000 2.432 124 G HA2 -0.235 3.729 3.960 0.006 0.000 0.219 124 G HA3 -0.235 3.729 3.960 0.006 0.000 0.219 124 G C 1.537 176.406 174.900 -0.052 0.000 1.135 124 G CA 0.544 45.651 45.100 0.012 0.000 0.767 124 G HN 0.234 nan 8.290 nan 0.000 0.550 125 Q N -0.227 119.527 119.800 -0.076 0.000 2.245 125 Q HA 0.198 4.541 4.340 0.006 0.000 0.201 125 Q C 2.600 178.540 176.000 -0.100 0.000 0.955 125 Q CA 0.422 56.166 55.803 -0.098 0.000 0.870 125 Q CB -0.013 28.660 28.738 -0.109 0.000 0.945 125 Q HN 0.496 nan 8.270 nan 0.000 0.461 126 L N 0.069 121.189 121.223 -0.172 0.000 2.307 126 L HA 0.007 4.350 4.340 0.006 0.000 0.211 126 L C 2.424 178.972 176.870 -0.537 0.000 1.099 126 L CA 0.359 55.012 54.840 -0.311 0.000 0.816 126 L CB -0.240 41.461 42.059 -0.598 0.000 0.952 126 L HN 0.115 nan 8.230 nan 0.000 0.455 127 K N 0.805 120.935 120.400 -0.449 0.000 2.059 127 K HA -0.215 4.109 4.320 0.006 0.000 0.212 127 K C -0.495 175.952 176.600 -0.255 0.000 1.050 127 K CA 1.879 58.023 56.287 -0.239 0.000 0.927 127 K CB -0.811 31.706 32.500 0.029 0.000 0.714 127 K HN 0.181 nan 8.250 nan 0.000 0.447 128 P HA -0.159 nan 4.420 nan 0.000 0.216 128 P C 0.845 177.838 177.300 -0.512 0.000 1.150 128 P CA 1.408 64.223 63.100 -0.475 0.000 0.843 128 P CB -0.071 31.227 31.700 -0.670 0.000 0.787 129 F N -0.404 119.405 119.950 -0.236 0.000 2.259 129 F HA -0.061 4.468 4.527 0.003 0.000 0.298 129 F C 2.446 178.091 175.800 -0.258 0.000 1.088 129 F CA 0.983 58.830 58.000 -0.254 0.000 1.358 129 F CB -1.177 37.650 39.000 -0.290 0.000 1.040 129 F HN -0.047 nan 8.300 nan 0.000 0.505 130 E N 0.386 120.517 120.200 -0.115 0.000 2.072 130 E HA -0.140 4.213 4.350 0.006 0.000 0.191 130 E C 2.045 178.618 176.600 -0.045 0.000 0.985 130 E CA 1.963 58.326 56.400 -0.061 0.000 0.801 130 E CB -0.473 29.257 29.700 0.050 0.000 0.750 130 E HN 0.214 nan 8.360 nan 0.000 0.452 131 T N 0.920 115.432 114.554 -0.070 0.000 2.708 131 T HA -0.108 4.246 4.350 0.006 0.000 0.266 131 T C 1.815 176.470 174.700 -0.074 0.000 1.037 131 T CA 1.327 63.389 62.100 -0.064 0.000 1.146 131 T CB -0.291 68.526 68.868 -0.085 0.000 0.865 131 T HN 0.122 nan 8.240 nan 0.000 0.435 132 L N 0.233 121.396 121.223 -0.101 0.000 2.042 132 L HA -0.106 4.238 4.340 0.006 0.000 0.210 132 L C 2.446 179.270 176.870 -0.077 0.000 1.076 132 L CA 0.782 55.571 54.840 -0.086 0.000 0.749 132 L CB -0.512 41.497 42.059 -0.085 0.000 0.893 132 L HN 0.213 nan 8.230 nan 0.000 0.432 133 L N -0.110 121.054 121.223 -0.098 0.000 2.046 133 L HA -0.203 4.141 4.340 0.006 0.000 0.208 133 L C 2.922 179.756 176.870 -0.060 0.000 1.077 133 L CA 2.206 56.981 54.840 -0.108 0.000 0.747 133 L CB -0.963 41.005 42.059 -0.151 0.000 0.896 133 L HN 0.409 nan 8.230 nan 0.000 0.432 134 S N -1.605 114.069 115.700 -0.043 0.000 2.442 134 S HA -0.215 4.259 4.470 0.006 0.000 0.236 134 S C 1.705 176.290 174.600 -0.025 0.000 1.007 134 S CA 1.005 59.191 58.200 -0.025 0.000 0.965 134 S CB -0.360 62.833 63.200 -0.013 0.000 0.773 134 S HN 0.616 nan 8.310 nan 0.000 0.504 135 Q N 0.663 120.444 119.800 -0.032 0.000 2.360 135 Q HA 0.289 4.632 4.340 0.006 0.000 0.202 135 Q C -0.182 175.806 176.000 -0.021 0.000 0.915 135 Q CA -0.040 55.748 55.803 -0.026 0.000 0.943 135 Q CB 0.106 28.825 28.738 -0.031 0.000 1.064 135 Q HN 0.541 nan 8.270 nan 0.000 0.511 136 N N 0.745 119.431 118.700 -0.022 0.000 2.696 136 N HA 0.071 4.815 4.740 0.006 0.000 0.246 136 N C -1.233 174.271 175.510 -0.010 0.000 1.057 136 N CA -0.128 52.915 53.050 -0.011 0.000 0.867 136 N CB 0.305 38.788 38.487 -0.007 0.000 1.141 136 N HN -0.007 nan 8.380 nan 0.000 0.517 137 Q N 1.969 121.765 119.800 -0.006 0.000 2.468 137 Q HA -0.195 4.149 4.340 0.006 0.000 0.289 137 Q C 0.722 176.713 176.000 -0.016 0.000 1.299 137 Q CA 0.794 56.592 55.803 -0.008 0.000 0.838 137 Q CB -1.801 26.934 28.738 -0.004 0.000 1.195 137 Q HN 0.980 nan 8.270 nan 0.000 0.456 138 G N -1.443 107.348 108.800 -0.016 0.000 2.187 138 G HA2 -0.203 3.761 3.960 0.006 0.000 0.261 138 G HA3 -0.203 3.761 3.960 0.006 0.000 0.261 138 G C 0.777 175.664 174.900 -0.021 0.000 1.000 138 G CA 0.847 45.937 45.100 -0.016 0.000 0.718 138 G HN 1.704 nan 8.290 nan 0.000 0.519 139 G N -1.011 107.771 108.800 -0.029 0.000 2.160 139 G HA2 -0.303 3.661 3.960 0.006 0.000 0.251 139 G HA3 -0.303 3.661 3.960 0.006 0.000 0.251 139 G C 0.884 175.763 174.900 -0.034 0.000 1.008 139 G CA 1.361 46.438 45.100 -0.038 0.000 0.724 139 G HN 0.911 nan 8.290 nan 0.000 0.514 140 K N -0.310 120.060 120.400 -0.049 0.000 2.379 140 K HA 0.114 4.438 4.320 0.006 0.000 0.194 140 K C 2.173 178.679 176.600 -0.156 0.000 1.031 140 K CA 1.301 57.544 56.287 -0.074 0.000 1.037 140 K CB 0.220 32.686 32.500 -0.056 0.000 0.824 140 K HN 0.630 nan 8.250 nan 0.000 0.516 141 T N -1.577 112.865 114.554 -0.187 0.000 2.818 141 T HA 0.279 4.633 4.350 0.006 0.000 0.177 141 T C 0.384 174.667 174.700 -0.696 0.000 0.760 141 T CA -0.324 61.517 62.100 -0.432 0.000 1.490 141 T CB -0.131 68.649 68.868 -0.146 0.000 2.555 141 T HN -0.133 nan 8.240 nan 0.000 0.410 142 F N -0.798 119.187 119.950 0.058 0.000 2.712 142 F HA 0.650 5.181 4.527 0.006 0.000 0.367 142 F C 1.237 177.059 175.800 0.036 0.000 1.132 142 F CA -1.370 56.691 58.000 0.102 0.000 1.066 142 F CB 0.652 39.663 39.000 0.017 0.000 1.416 142 F HN 0.140 nan 8.300 nan 0.000 0.515 143 I N 0.394 121.095 120.570 0.219 0.000 2.394 143 I HA 0.019 4.192 4.170 0.006 0.000 0.251 143 I C -0.007 176.114 176.117 0.007 0.000 1.136 143 I CA 1.284 62.577 61.300 -0.013 0.000 1.425 143 I CB 0.027 37.982 38.000 -0.075 0.000 1.079 143 I HN 0.096 nan 8.210 nan 0.000 0.425 144 V N 0.763 120.706 119.914 0.047 0.000 2.569 144 V HA 0.702 4.826 4.120 0.006 0.000 0.301 144 V C 0.289 176.416 176.094 0.056 0.000 1.044 144 V CA -0.292 62.020 62.300 0.020 0.000 0.874 144 V CB 0.635 32.440 31.823 -0.029 0.000 1.002 144 V HN 0.585 nan 8.190 nan 0.000 0.424 145 G N 4.879 113.715 108.800 0.059 0.000 2.645 145 G HA2 -0.185 3.778 3.960 0.006 0.000 0.246 145 G HA3 -0.185 3.778 3.960 0.006 0.000 0.246 145 G C 0.075 175.064 174.900 0.150 0.000 1.322 145 G CA 0.406 45.550 45.100 0.072 0.000 0.898 145 G HN 1.114 nan 8.290 nan 0.000 0.573 146 D N -0.044 120.444 120.400 0.146 0.000 2.440 146 D HA 0.199 4.843 4.640 0.006 0.000 0.216 146 D C 0.874 177.342 176.300 0.281 0.000 1.150 146 D CA 0.852 55.000 54.000 0.246 0.000 0.832 146 D CB -0.023 40.861 40.800 0.140 0.000 0.992 146 D HN 1.030 nan 8.370 nan 0.000 0.502 147 Q N -0.420 119.395 119.800 0.025 0.000 2.397 147 Q HA 0.450 4.793 4.340 0.006 0.000 0.275 147 Q C -0.704 174.750 176.000 -0.911 0.000 1.090 147 Q CA -1.119 54.465 55.803 -0.364 0.000 0.809 147 Q CB 2.102 30.736 28.738 -0.173 0.000 1.362 147 Q HN 0.092 nan 8.270 nan 0.000 0.431 148 I N 2.250 121.964 120.570 -1.426 0.000 2.836 148 I HA 0.154 4.328 4.170 0.006 0.000 0.285 148 I C -0.365 175.466 176.117 -0.477 0.000 1.174 148 I CA 0.460 61.044 61.300 -1.193 0.000 1.405 148 I CB 0.825 38.278 38.000 -0.911 0.000 1.385 148 I HN 0.957 nan 8.210 nan 0.000 0.594 149 S N 4.825 120.316 115.700 -0.347 0.000 2.661 149 S HA 0.345 4.819 4.470 0.006 0.000 0.285 149 S C 0.492 175.005 174.600 -0.146 0.000 1.138 149 S CA -0.652 57.418 58.200 -0.216 0.000 0.855 149 S CB 1.086 64.095 63.200 -0.318 0.000 1.136 149 S HN 0.650 nan 8.310 nan 0.000 0.484 150 F N 0.214 120.118 119.950 -0.077 0.000 2.269 150 F HA 0.218 4.748 4.527 0.006 0.000 0.301 150 F C 2.188 177.971 175.800 -0.029 0.000 1.082 150 F CA 0.787 58.782 58.000 -0.008 0.000 1.360 150 F CB -1.041 37.854 39.000 -0.174 0.000 1.041 150 F HN 0.648 nan 8.300 nan 0.000 0.512 151 A N 0.639 122.959 122.820 -0.833 0.000 1.969 151 A HA -0.155 4.168 4.320 0.006 0.000 0.218 151 A C 2.033 179.493 177.584 -0.207 0.000 1.169 151 A CA 1.715 53.451 52.037 -0.503 0.000 0.635 151 A CB -0.944 17.702 19.000 -0.591 0.000 0.810 151 A HN 0.474 nan 8.150 nan 0.000 0.445 152 D N -1.068 119.211 120.400 -0.202 0.000 2.097 152 D HA -0.164 4.479 4.640 0.006 0.000 0.195 152 D C 1.646 177.853 176.300 -0.155 0.000 0.989 152 D CA 1.515 55.445 54.000 -0.116 0.000 0.827 152 D CB -0.274 40.387 40.800 -0.231 0.000 0.966 152 D HN 0.601 nan 8.370 nan 0.000 0.456 153 Y N 1.007 121.278 120.300 -0.048 0.000 2.224 153 Y HA -0.138 4.416 4.550 0.006 0.000 0.289 153 Y C 2.280 178.155 175.900 -0.042 0.000 1.146 153 Y CA 0.824 58.892 58.100 -0.053 0.000 1.182 153 Y CB -0.506 37.908 38.460 -0.076 0.000 0.983 153 Y HN -0.045 nan 8.280 nan 0.000 0.524 154 N N 0.369 119.128 118.700 0.099 0.000 2.171 154 N HA -0.136 4.608 4.740 0.006 0.000 0.184 154 N C 1.818 177.309 175.510 -0.031 0.000 1.021 154 N CA 0.888 53.961 53.050 0.037 0.000 0.854 154 N CB -0.453 38.059 38.487 0.041 0.000 0.994 154 N HN 0.304 nan 8.380 nan 0.000 0.426 155 L N 0.512 121.688 121.223 -0.078 0.000 2.046 155 L HA -0.010 4.334 4.340 0.006 0.000 0.208 155 L C 2.119 178.950 176.870 -0.066 0.000 1.077 155 L CA 1.303 56.039 54.840 -0.173 0.000 0.747 155 L CB -1.094 40.844 42.059 -0.203 0.000 0.896 155 L HN 0.242 nan 8.230 nan 0.000 0.432 156 L N -0.033 121.204 121.223 0.024 0.000 2.012 156 L HA -0.258 4.085 4.340 0.006 0.000 0.210 156 L C 2.173 179.056 176.870 0.021 0.000 1.073 156 L CA 2.419 57.270 54.840 0.018 0.000 0.748 156 L CB -1.051 40.972 42.059 -0.061 0.000 0.891 156 L HN 0.540 nan 8.230 nan 0.000 0.431 157 D N -1.119 119.302 120.400 0.035 0.000 2.117 157 D HA -0.249 4.394 4.640 0.006 0.000 0.197 157 D C 2.158 178.465 176.300 0.011 0.000 0.987 157 D CA 1.475 55.507 54.000 0.053 0.000 0.829 157 D CB -0.165 40.676 40.800 0.068 0.000 0.961 157 D HN 0.340 nan 8.370 nan 0.000 0.460 158 L N 0.021 121.228 121.223 -0.027 0.000 2.046 158 L HA -0.079 4.265 4.340 0.006 0.000 0.208 158 L C 2.148 179.062 176.870 0.074 0.000 1.077 158 L CA 1.447 56.275 54.840 -0.020 0.000 0.747 158 L CB -0.360 41.627 42.059 -0.121 0.000 0.896 158 L HN 0.186 nan 8.230 nan 0.000 0.432 159 L N -1.469 119.752 121.223 -0.004 0.000 2.056 159 L HA -0.224 4.120 4.340 0.006 0.000 0.207 159 L C 2.500 179.423 176.870 0.088 0.000 1.078 159 L CA 1.146 56.006 54.840 0.033 0.000 0.749 159 L CB -0.636 41.434 42.059 0.017 0.000 0.901 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 L N 0.321 121.584 121.223 0.066 0.000 2.012 160 L HA -0.236 4.108 4.340 0.006 0.000 0.210 160 L C 2.596 179.504 176.870 0.064 0.000 1.073 160 L CA 1.656 56.542 54.840 0.076 0.000 0.748 160 L CB -0.556 41.560 42.059 0.095 0.000 0.891 160 L HN 0.368 nan 8.230 nan 0.000 0.431 161 I N -3.540 117.032 120.570 0.003 0.000 2.614 161 I HA -0.230 3.944 4.170 0.006 0.000 0.258 161 I C 2.091 178.131 176.117 -0.129 0.000 1.189 161 I CA 1.422 62.661 61.300 -0.102 0.000 1.462 161 I CB -0.616 37.187 38.000 -0.329 0.000 1.092 161 I HN 0.217 nan 8.210 nan 0.000 0.442 162 H N 1.274 120.326 119.070 -0.030 0.000 2.470 162 H HA 0.074 4.632 4.556 0.003 0.000 0.289 162 H C 2.041 177.433 175.328 0.106 0.000 1.033 162 H CA 1.144 57.236 56.048 0.073 0.000 1.331 162 H CB 0.169 29.975 29.762 0.072 0.000 1.414 162 H HN 0.374 nan 8.280 nan 0.000 0.545 163 E N 0.097 120.400 120.200 0.171 0.000 2.208 163 E HA -0.088 4.266 4.350 0.006 0.000 0.193 163 E C 2.001 178.667 176.600 0.109 0.000 0.988 163 E CA 0.674 57.156 56.400 0.136 0.000 0.828 163 E CB 0.207 29.973 29.700 0.110 0.000 0.763 163 E HN 0.301 nan 8.360 nan 0.000 0.478 164 V N 1.238 121.209 119.914 0.095 0.000 2.488 164 V HA -0.182 3.941 4.120 0.006 0.000 0.246 164 V C 2.282 178.434 176.094 0.096 0.000 1.046 164 V CA 0.946 63.295 62.300 0.082 0.000 1.053 164 V CB -0.234 31.630 31.823 0.068 0.000 0.679 164 V HN 0.165 nan 8.190 nan 0.000 0.458 165 L N 0.614 121.906 121.223 0.115 0.000 2.072 165 L HA 0.241 4.585 4.340 0.006 0.000 0.205 165 L C 1.270 178.217 176.870 0.128 0.000 1.079 165 L CA 2.004 56.923 54.840 0.131 0.000 0.752 165 L CB -0.258 41.887 42.059 0.143 0.000 0.906 165 L HN 0.192 nan 8.230 nan 0.000 0.436 166 A N -0.040 122.872 122.820 0.153 0.000 2.893 166 A HA 0.602 4.925 4.320 0.006 0.000 0.333 166 A C -2.570 175.091 177.584 0.129 0.000 1.152 166 A CA -1.277 50.849 52.037 0.147 0.000 0.782 166 A CB -0.336 18.782 19.000 0.196 0.000 1.108 166 A HN 0.094 nan 8.150 nan 0.000 0.469 167 P HA 0.212 nan 4.420 nan 0.000 0.261 167 P C 1.212 178.561 177.300 0.083 0.000 1.173 167 P CA 2.260 65.411 63.100 0.085 0.000 0.760 167 P CB 0.660 32.400 31.700 0.066 0.000 0.783 168 G N 2.503 111.353 108.800 0.084 0.000 2.179 168 G HA2 -0.370 3.593 3.960 0.006 0.000 0.260 168 G HA3 -0.370 3.593 3.960 0.006 0.000 0.260 168 G C 1.088 176.046 174.900 0.096 0.000 0.977 168 G CA 0.182 45.328 45.100 0.076 0.000 0.641 168 G HN 0.705 nan 8.290 nan 0.000 0.533 169 C N -1.165 118.215 119.300 0.133 0.000 2.422 169 C HA 0.377 4.840 4.460 0.006 0.000 0.286 169 C C 2.250 177.385 174.990 0.242 0.000 1.412 169 C CA 1.034 60.158 59.018 0.177 0.000 1.786 169 C CB -0.901 26.964 27.740 0.208 0.000 1.835 169 C HN 0.280 nan 8.230 nan 0.000 0.533 170 L N 1.100 122.446 121.223 0.206 0.000 2.567 170 L HA 0.181 4.525 4.340 0.006 0.000 0.225 170 L C 1.786 178.756 176.870 0.167 0.000 1.119 170 L CA 1.180 56.177 54.840 0.262 0.000 0.871 170 L CB -0.880 41.290 42.059 0.186 0.000 1.036 170 L HN 0.208 nan 8.230 nan 0.000 0.459 171 D N 0.195 120.643 120.400 0.081 0.000 2.221 171 D HA -0.118 4.526 4.640 0.006 0.000 0.204 171 D C 2.083 178.338 176.300 -0.075 0.000 0.982 171 D CA 1.286 55.294 54.000 0.012 0.000 0.857 171 D CB 0.222 41.024 40.800 0.003 0.000 0.934 171 D HN 0.299 nan 8.370 nan 0.000 0.475 172 A N -0.603 122.101 122.820 -0.194 0.000 2.169 172 A HA 0.078 4.401 4.320 0.006 0.000 0.212 172 A C 0.170 177.294 177.584 -0.766 0.000 1.153 172 A CA 0.106 51.832 52.037 -0.519 0.000 0.756 172 A CB -0.099 18.456 19.000 -0.741 0.000 0.813 172 A HN 0.069 nan 8.150 nan 0.000 0.471 173 F N -0.787 119.170 119.950 0.012 0.000 2.552 173 F HA 0.377 4.904 4.527 -0.000 0.000 0.369 173 F C -2.069 173.737 175.800 0.011 0.000 1.112 173 F CA -2.398 55.607 58.000 0.008 0.000 1.129 173 F CB 1.511 40.518 39.000 0.012 0.000 1.360 173 F HN -0.042 nan 8.300 nan 0.000 0.473 174 P HA -0.181 nan 4.420 nan 0.000 0.215 174 P C 1.851 179.202 177.300 0.085 0.000 1.153 174 P CA 1.087 64.231 63.100 0.073 0.000 0.853 174 P CB 0.450 32.170 31.700 0.034 0.000 0.788 175 L N -1.348 119.929 121.223 0.089 0.000 2.027 175 L HA -0.104 4.239 4.340 0.006 0.000 0.206 175 L C 2.472 179.390 176.870 0.080 0.000 1.074 175 L CA 1.630 56.506 54.840 0.060 0.000 0.745 175 L CB -1.768 40.306 42.059 0.025 0.000 0.898 175 L HN -0.053 nan 8.230 nan 0.000 0.433 176 L N -1.629 119.650 121.223 0.094 0.000 2.083 176 L HA -0.214 4.129 4.340 0.006 0.000 0.209 176 L C 2.514 179.485 176.870 0.169 0.000 1.083 176 L CA 1.021 55.917 54.840 0.094 0.000 0.752 176 L CB -0.501 41.592 42.059 0.057 0.000 0.899 176 L HN 0.219 nan 8.230 nan 0.000 0.433 177 S N -0.112 115.677 115.700 0.148 0.000 2.348 177 S HA -0.175 4.299 4.470 0.006 0.000 0.221 177 S C 2.187 176.843 174.600 0.093 0.000 1.033 177 S CA 1.278 59.547 58.200 0.116 0.000 1.010 177 S CB -0.305 62.952 63.200 0.095 0.000 0.891 177 S HN 0.503 nan 8.310 nan 0.000 0.442 178 A N 0.411 123.283 122.820 0.086 0.000 1.933 178 A HA -0.138 4.186 4.320 0.006 0.000 0.218 178 A C 1.950 179.573 177.584 0.065 0.000 1.175 178 A CA 1.683 53.754 52.037 0.056 0.000 0.628 178 A CB -0.956 18.069 19.000 0.043 0.000 0.814 178 A HN 0.615 nan 8.150 nan 0.000 0.444 179 Y N 0.638 120.912 120.300 -0.042 0.000 2.145 179 Y HA -0.196 4.358 4.550 0.006 0.000 0.286 179 Y C 2.311 178.175 175.900 -0.060 0.000 1.145 179 Y CA 2.042 60.100 58.100 -0.071 0.000 1.148 179 Y CB -0.407 38.014 38.460 -0.065 0.000 0.981 179 Y HN 0.062 nan 8.280 nan 0.000 0.507 180 V N 0.224 120.154 119.914 0.026 0.000 2.343 180 V HA -0.280 3.844 4.120 0.006 0.000 0.247 180 V C 2.609 178.646 176.094 -0.095 0.000 1.051 180 V CA 2.002 64.260 62.300 -0.070 0.000 1.036 180 V CB -1.575 30.270 31.823 0.036 0.000 0.654 180 V HN 0.642 nan 8.190 nan 0.000 0.451 181 G N -0.619 108.154 108.800 -0.045 0.000 2.418 181 G HA2 -0.287 3.676 3.960 0.006 0.000 0.217 181 G HA3 -0.287 3.676 3.960 0.006 0.000 0.217 181 G C 1.721 176.576 174.900 -0.076 0.000 1.158 181 G CA 0.931 46.005 45.100 -0.043 0.000 0.771 181 G HN 0.429 nan 8.290 nan 0.000 0.545 182 R N -0.223 120.214 120.500 -0.105 0.000 2.073 182 R HA 0.102 4.446 4.340 0.006 0.000 0.234 182 R C 2.556 178.757 176.300 -0.165 0.000 1.134 182 R CA 1.024 57.046 56.100 -0.130 0.000 0.952 182 R CB -0.341 29.867 30.300 -0.153 0.000 0.850 182 R HN 0.356 nan 8.270 nan 0.000 0.433 183 L N -0.058 121.006 121.223 -0.265 0.000 2.109 183 L HA -0.086 4.258 4.340 0.006 0.000 0.207 183 L C 2.272 179.059 176.870 -0.138 0.000 1.086 183 L CA 1.063 55.752 54.840 -0.252 0.000 0.760 183 L CB -0.238 41.547 42.059 -0.457 0.000 0.910 183 L HN 0.239 nan 8.230 nan 0.000 0.437 184 S N -0.016 115.610 115.700 -0.125 0.000 2.447 184 S HA -0.075 4.399 4.470 0.006 0.000 0.233 184 S C 1.913 176.488 174.600 -0.041 0.000 1.006 184 S CA 1.000 59.159 58.200 -0.068 0.000 0.957 184 S CB -0.058 63.107 63.200 -0.059 0.000 0.773 184 S HN 0.478 nan 8.310 nan 0.000 0.507 185 A N 1.052 123.845 122.820 -0.045 0.000 2.218 185 A HA 0.183 4.506 4.320 0.006 0.000 0.209 185 A C 0.892 178.471 177.584 -0.008 0.000 1.168 185 A CA -0.116 51.906 52.037 -0.024 0.000 0.804 185 A CB -0.073 18.910 19.000 -0.029 0.000 0.834 185 A HN 0.323 nan 8.150 nan 0.000 0.482 186 R N 0.652 121.149 120.500 -0.005 0.000 2.480 186 R HA 0.093 4.437 4.340 0.006 0.000 0.303 186 R C -1.712 174.609 176.300 0.035 0.000 0.985 186 R CA -1.073 55.040 56.100 0.023 0.000 1.051 186 R CB 0.115 30.440 30.300 0.042 0.000 0.935 186 R HN 0.163 nan 8.270 nan 0.000 0.410 187 P HA -0.318 nan 4.420 nan 0.000 0.219 187 P C 0.532 177.866 177.300 0.056 0.000 1.159 187 P CA 1.693 64.817 63.100 0.039 0.000 0.944 187 P CB 0.181 31.903 31.700 0.037 0.000 0.792 188 K N -1.077 119.363 120.400 0.066 0.000 2.097 188 K HA -0.096 4.228 4.320 0.006 0.000 0.206 188 K C 2.208 178.879 176.600 0.118 0.000 1.049 188 K CA 0.988 57.327 56.287 0.086 0.000 0.933 188 K CB -0.742 31.803 32.500 0.075 0.000 0.717 188 K HN 0.138 nan 8.250 nan 0.000 0.442 189 L N 1.259 122.545 121.223 0.105 0.000 2.056 189 L HA -0.199 4.144 4.340 0.006 0.000 0.207 189 L C 2.572 179.506 176.870 0.106 0.000 1.078 189 L CA 1.359 56.275 54.840 0.126 0.000 0.749 189 L CB -0.220 41.903 42.059 0.106 0.000 0.901 189 L HN 0.173 nan 8.230 nan 0.000 0.433 190 K N -0.088 120.346 120.400 0.057 0.000 2.032 190 K HA -0.225 4.099 4.320 0.006 0.000 0.209 190 K C 1.985 178.601 176.600 0.027 0.000 1.048 190 K CA 1.576 57.876 56.287 0.022 0.000 0.927 190 K CB -0.123 32.386 32.500 0.015 0.000 0.712 190 K HN 0.357 nan 8.250 nan 0.000 0.441 191 A N 0.659 123.516 122.820 0.061 0.000 1.902 191 A HA -0.169 4.155 4.320 0.006 0.000 0.217 191 A C 2.020 179.652 177.584 0.079 0.000 1.181 191 A CA 1.454 53.528 52.037 0.062 0.000 0.623 191 A CB -0.828 18.219 19.000 0.079 0.000 0.818 191 A HN 0.546 nan 8.150 nan 0.000 0.443 192 F N 0.567 120.515 119.950 -0.003 0.000 2.102 192 F HA -0.099 4.431 4.527 0.006 0.000 0.298 192 F C 1.840 177.596 175.800 -0.073 0.000 1.105 192 F CA 1.644 59.650 58.000 0.010 0.000 1.239 192 F CB -0.290 38.740 39.000 0.050 0.000 0.991 192 F HN 0.124 nan 8.300 nan 0.000 0.474 193 L N -0.133 120.945 121.223 -0.243 0.000 2.191 193 L HA -0.163 4.181 4.340 0.006 0.000 0.212 193 L C 2.519 179.206 176.870 -0.306 0.000 1.103 193 L CA 1.033 55.520 54.840 -0.589 0.000 0.769 193 L CB -0.914 40.905 42.059 -0.401 0.000 0.908 193 L HN 0.296 nan 8.230 nan 0.000 0.438 194 A N -0.710 122.022 122.820 -0.148 0.000 2.147 194 A HA 0.035 4.359 4.320 0.006 0.000 0.211 194 A C 1.405 178.962 177.584 -0.046 0.000 1.160 194 A CA 0.430 52.432 52.037 -0.057 0.000 0.781 194 A CB -0.207 18.776 19.000 -0.029 0.000 0.842 194 A HN 0.408 nan 8.150 nan 0.000 0.475 195 S N 0.050 115.693 115.700 -0.095 0.000 2.579 195 S HA 0.240 4.714 4.470 0.006 0.000 0.275 195 S C -1.568 173.000 174.600 -0.053 0.000 1.345 195 S CA -0.544 57.611 58.200 -0.076 0.000 1.031 195 S CB 0.624 63.763 63.200 -0.102 0.000 0.892 195 S HN 0.109 nan 8.310 nan 0.000 0.529 196 P HA -0.065 nan 4.420 nan 0.000 0.220 196 P C 1.301 178.588 177.300 -0.022 0.000 1.148 196 P CA 1.094 64.183 63.100 -0.018 0.000 0.803 196 P CB -0.017 31.676 31.700 -0.012 0.000 0.782 197 E N -1.590 118.591 120.200 -0.031 0.000 2.160 197 E HA -0.236 4.118 4.350 0.006 0.000 0.195 197 E C 1.670 178.266 176.600 -0.008 0.000 0.991 197 E CA 1.009 57.407 56.400 -0.004 0.000 0.810 197 E CB -0.286 29.426 29.700 0.021 0.000 0.742 197 E HN 0.260 nan 8.360 nan 0.000 0.466 198 Y N -0.530 119.609 120.300 -0.267 0.000 2.284 198 Y HA 0.013 4.566 4.550 0.006 0.000 0.293 198 Y C 2.011 177.837 175.900 -0.124 0.000 1.140 198 Y CA 0.765 58.704 58.100 -0.267 0.000 1.153 198 Y CB -0.178 37.916 38.460 -0.611 0.000 1.114 198 Y HN -0.153 nan 8.280 nan 0.000 0.521 199 V N 1.640 121.594 119.914 0.067 0.000 2.324 199 V HA -0.325 3.799 4.120 0.006 0.000 0.250 199 V C 1.284 177.341 176.094 -0.061 0.000 1.060 199 V CA 2.238 64.552 62.300 0.023 0.000 1.042 199 V CB -0.713 31.147 31.823 0.062 0.000 0.650 199 V HN 0.463 nan 8.190 nan 0.000 0.450 200 N N -0.057 118.613 118.700 -0.050 0.000 2.434 200 N HA 0.117 4.861 4.740 0.006 0.000 0.196 200 N C -0.123 175.354 175.510 -0.055 0.000 1.183 200 N CA 0.191 53.215 53.050 -0.043 0.000 0.849 200 N CB 0.100 38.573 38.487 -0.022 0.000 0.992 200 N HN 0.282 nan 8.380 nan 0.000 0.460 201 L N 2.032 123.196 121.223 -0.098 0.000 2.317 201 L HA 0.463 4.806 4.340 0.006 0.000 0.281 201 L C -2.056 174.748 176.870 -0.109 0.000 1.024 201 L CA -2.277 52.512 54.840 -0.084 0.000 0.810 201 L CB 1.466 43.477 42.059 -0.080 0.000 1.240 201 L HN -0.064 nan 8.230 nan 0.000 0.427 202 P HA 0.206 nan 4.420 nan 0.000 0.274 202 P C 1.039 178.304 177.300 -0.058 0.000 1.237 202 P CA -0.184 62.875 63.100 -0.068 0.000 0.793 202 P CB 1.126 32.793 31.700 -0.056 0.000 0.977 203 I N 0.489 121.029 120.570 -0.051 0.000 2.252 203 I HA -0.199 3.974 4.170 0.006 0.000 0.245 203 I C 0.980 177.132 176.117 0.057 0.000 1.102 203 I CA 1.558 62.855 61.300 -0.005 0.000 1.385 203 I CB -0.387 37.627 38.000 0.023 0.000 1.064 203 I HN 0.447 nan 8.210 nan 0.000 0.414 204 N N -0.910 117.796 118.700 0.011 0.000 2.653 204 N HA 0.388 5.132 4.740 0.006 0.000 0.294 204 N C 0.594 176.102 175.510 -0.002 0.000 1.305 204 N CA -0.176 52.890 53.050 0.026 0.000 0.827 204 N CB 1.048 39.426 38.487 -0.183 0.000 1.415 204 N HN -0.053 nan 8.380 nan 0.000 0.546 205 G N -0.693 108.158 108.800 0.085 0.000 2.986 205 G HA2 -0.093 3.871 3.960 0.006 0.000 0.213 205 G HA3 -0.093 3.871 3.960 0.006 0.000 0.213 205 G C 0.444 175.334 174.900 -0.018 0.000 1.156 205 G CA 0.036 45.146 45.100 0.016 0.000 0.763 205 G HN 0.663 nan 8.290 nan 0.000 0.547 206 N N -0.283 118.357 118.700 -0.100 0.000 2.214 206 N HA 0.193 4.937 4.740 0.006 0.000 0.214 206 N C 1.397 176.785 175.510 -0.204 0.000 1.132 206 N CA 0.213 53.177 53.050 -0.144 0.000 0.856 206 N CB 0.078 38.454 38.487 -0.185 0.000 1.020 206 N HN 0.277 nan 8.380 nan 0.000 0.509 207 G N 0.228 108.911 108.800 -0.194 0.000 2.168 207 G HA2 -0.320 3.644 3.960 0.006 0.000 0.263 207 G HA3 -0.320 3.644 3.960 0.006 0.000 0.263 207 G C -0.253 174.489 174.900 -0.264 0.000 0.977 207 G CA 0.505 45.492 45.100 -0.188 0.000 0.659 207 G HN 0.501 nan 8.290 nan 0.000 0.533 208 K N 0.213 120.386 120.400 -0.379 0.000 2.118 208 K HA 0.668 4.992 4.320 0.006 0.000 0.254 208 K C 0.465 176.834 176.600 -0.385 0.000 0.961 208 K CA -0.252 55.712 56.287 -0.539 0.000 0.876 208 K CB 1.269 33.260 32.500 -0.848 0.000 1.077 208 K HN 0.661 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.622 119.800 -0.297 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.767 55.803 -0.061 0.000 1.022 209 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481