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 2qvp_1_A DATA FIRST_RESID 7 DATA SEQUENCE QTFVWRSEIF ECQSTDIQRF YSLLAIETER LGLGSKILGQ AGHHPLYLLQ DATA SEQUENCE SPGQKAGLPN LLISAGFHGE ESAGPWGLLH FLSQLDGELF KRVNLSVLPL DATA SEQUENCE VNPTGFAKGH RFNELGENPN RGFFIENGKA KPGADTSAEG RILLEHAHLL DATA SEQUENCE QVASRDGILT CHEDVLXTDT YVYTFEPSQA PGRFSHSLRD ALGQYFPIAA DATA SEQUENCE DGDVDNCPVR SGVIFNHFDT SFESFLVRSG ARVGCCSETP GQQPLDQRIL DATA SEQUENCE ANAAAXNTFV NXLAPE 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.910 176.000 -0.150 0.000 1.003 7 Q CA 0.000 55.746 55.803 -0.094 0.000 1.022 7 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 8 T N 1.999 116.383 114.554 -0.284 0.000 2.794 8 T HA 0.527 4.847 4.350 -0.049 0.000 0.296 8 T C -1.110 173.255 174.700 -0.558 0.000 0.949 8 T CA 0.214 62.178 62.100 -0.227 0.000 1.101 8 T CB -0.067 68.714 68.868 -0.144 0.000 0.905 8 T HN 0.099 nan 8.240 nan 0.000 0.516 9 F N 2.610 122.408 119.950 -0.254 0.000 2.507 9 F HA 0.597 5.092 4.527 -0.053 0.000 0.328 9 F C -0.298 175.073 175.800 -0.714 0.000 1.136 9 F CA -0.939 56.730 58.000 -0.551 0.000 0.930 9 F CB 1.674 40.393 39.000 -0.468 0.000 1.166 9 F HN 0.174 nan 8.300 nan 0.000 0.436 10 V N 2.654 122.106 119.914 -0.769 0.000 2.686 10 V HA 0.455 4.546 4.120 -0.049 0.000 0.306 10 V C -1.044 174.683 176.094 -0.611 0.000 1.065 10 V CA -1.118 60.878 62.300 -0.507 0.000 0.894 10 V CB 2.173 33.834 31.823 -0.271 0.000 1.004 10 V HN 0.721 nan 8.190 nan 0.000 0.424 11 W N 2.113 123.395 121.300 -0.030 0.000 2.902 11 W HA 0.693 5.323 4.660 -0.050 0.000 0.346 11 W C -0.317 176.155 176.519 -0.079 0.000 1.139 11 W CA -0.983 56.339 57.345 -0.039 0.000 1.139 11 W CB 2.441 31.884 29.460 -0.028 0.000 1.439 11 W HN 0.512 nan 8.180 nan 0.000 0.558 12 R N 1.207 121.807 120.500 0.166 0.000 2.312 12 R HA 0.417 4.728 4.340 -0.049 0.000 0.311 12 R C -0.669 175.638 176.300 0.012 0.000 1.004 12 R CA -0.016 56.111 56.100 0.045 0.000 0.902 12 R CB 1.494 31.813 30.300 0.033 0.000 1.073 12 R HN 0.303 nan 8.270 nan 0.000 0.457 13 S N 2.444 118.101 115.700 -0.072 0.000 2.451 13 S HA 0.287 4.728 4.470 -0.049 0.000 0.301 13 S C 0.114 174.672 174.600 -0.070 0.000 1.116 13 S CA -0.682 57.461 58.200 -0.095 0.000 1.093 13 S CB 1.058 64.153 63.200 -0.176 0.000 1.017 13 S HN 0.719 nan 8.310 nan 0.000 0.482 14 E N 3.995 124.152 120.200 -0.071 0.000 2.190 14 E HA 0.065 4.386 4.350 -0.049 0.000 0.191 14 E C 1.730 178.257 176.600 -0.122 0.000 0.978 14 E CA 0.575 56.933 56.400 -0.070 0.000 0.839 14 E CB -0.128 29.538 29.700 -0.056 0.000 0.787 14 E HN 0.765 nan 8.360 nan 0.000 0.473 15 I N 0.231 120.678 120.570 -0.205 0.000 2.208 15 I HA -0.263 3.878 4.170 -0.049 0.000 0.245 15 I C 1.545 177.331 176.117 -0.553 0.000 1.097 15 I CA 1.430 62.482 61.300 -0.414 0.000 1.363 15 I CB -0.153 37.496 38.000 -0.585 0.000 1.051 15 I HN -0.013 nan 8.210 nan 0.000 0.413 16 F N 0.046 119.938 119.950 -0.096 0.000 2.678 16 F HA 0.170 4.668 4.527 -0.047 0.000 0.305 16 F C 0.692 176.441 175.800 -0.086 0.000 1.090 16 F CA -0.323 57.624 58.000 -0.088 0.000 1.272 16 F CB -0.211 38.645 39.000 -0.239 0.000 1.060 16 F HN -0.019 nan 8.300 nan 0.000 0.576 17 E N 0.458 120.673 120.200 0.025 0.000 2.252 17 E HA -0.240 4.081 4.350 -0.049 0.000 0.218 17 E C -0.372 176.241 176.600 0.023 0.000 1.253 17 E CA 0.497 56.907 56.400 0.016 0.000 0.705 17 E CB -1.940 27.777 29.700 0.028 0.000 1.172 17 E HN 0.508 nan 8.360 nan 0.000 0.369 18 C N -2.586 116.700 119.300 -0.023 0.000 3.259 18 C HA 0.460 4.891 4.460 -0.049 0.000 0.344 18 C C -0.730 174.213 174.990 -0.079 0.000 1.401 18 C CA -1.304 57.700 59.018 -0.024 0.000 1.219 18 C CB 1.669 29.421 27.740 0.021 0.000 1.521 18 C HN 0.191 nan 8.230 nan 0.000 0.455 19 Q N 1.309 121.090 119.800 -0.033 0.000 2.354 19 Q HA 0.287 4.598 4.340 -0.049 0.000 0.244 19 Q C 1.424 177.393 176.000 -0.052 0.000 0.969 19 Q CA 0.752 56.535 55.803 -0.034 0.000 0.885 19 Q CB 1.582 30.313 28.738 -0.011 0.000 1.241 19 Q HN 1.054 nan 8.270 nan 0.000 0.461 20 S N -0.240 115.437 115.700 -0.038 0.000 2.474 20 S HA -0.123 4.318 4.470 -0.049 0.000 0.235 20 S C 1.395 176.007 174.600 0.020 0.000 0.997 20 S CA 1.374 59.594 58.200 0.033 0.000 0.949 20 S CB -0.328 62.981 63.200 0.183 0.000 0.766 20 S HN 0.722 nan 8.310 nan 0.000 0.517 21 T N -1.730 112.755 114.554 -0.116 0.000 3.107 21 T HA 0.149 4.470 4.350 -0.049 0.000 0.249 21 T C 0.320 174.983 174.700 -0.062 0.000 1.096 21 T CA -0.069 61.855 62.100 -0.293 0.000 1.012 21 T CB -0.351 68.396 68.868 -0.201 0.000 0.977 21 T HN 0.167 nan 8.240 nan 0.000 0.527 22 D N 1.570 122.070 120.400 0.166 0.000 2.489 22 D HA 0.135 4.746 4.640 -0.049 0.000 0.237 22 D C 0.951 177.482 176.300 0.386 0.000 1.212 22 D CA -0.415 53.741 54.000 0.261 0.000 1.058 22 D CB -0.418 40.540 40.800 0.263 0.000 1.098 22 D HN 0.384 nan 8.370 nan 0.000 0.509 23 I N 2.110 122.839 120.570 0.265 0.000 2.394 23 I HA -0.252 3.889 4.170 -0.049 0.000 0.251 23 I C 1.969 178.234 176.117 0.246 0.000 1.136 23 I CA 0.816 62.249 61.300 0.222 0.000 1.425 23 I CB 0.302 38.335 38.000 0.056 0.000 1.079 23 I HN 0.349 nan 8.210 nan 0.000 0.425 24 Q N 0.021 119.989 119.800 0.279 0.000 2.050 24 Q HA -0.273 4.038 4.340 -0.049 0.000 0.202 24 Q C 2.275 178.431 176.000 0.260 0.000 0.980 24 Q CA 1.511 57.489 55.803 0.291 0.000 0.840 24 Q CB -0.181 28.692 28.738 0.225 0.000 0.898 24 Q HN 0.305 nan 8.270 nan 0.000 0.424 25 R N 0.633 121.295 120.500 0.270 0.000 2.081 25 R HA -0.161 4.150 4.340 -0.049 0.000 0.235 25 R C 1.840 178.291 176.300 0.252 0.000 1.131 25 R CA 1.341 57.611 56.100 0.283 0.000 0.960 25 R CB -0.873 29.639 30.300 0.354 0.000 0.856 25 R HN 0.226 nan 8.270 nan 0.000 0.436 26 F N -0.035 119.957 119.950 0.070 0.000 2.043 26 F HA -0.258 4.241 4.527 -0.046 0.000 0.297 26 F C 1.551 177.203 175.800 -0.246 0.000 1.121 26 F CA 1.860 59.632 58.000 -0.380 0.000 1.199 26 F CB -0.690 37.843 39.000 -0.777 0.000 0.968 26 F HN 0.063 nan 8.300 nan 0.000 0.478 27 Y N 0.231 120.458 120.300 -0.122 0.000 2.224 27 Y HA -0.164 4.356 4.550 -0.050 0.000 0.289 27 Y C 2.838 178.651 175.900 -0.146 0.000 1.146 27 Y CA 1.381 59.393 58.100 -0.146 0.000 1.182 27 Y CB -1.296 37.215 38.460 0.085 0.000 0.983 27 Y HN 0.046 nan 8.280 nan 0.000 0.524 28 S N 0.099 115.858 115.700 0.098 0.000 2.359 28 S HA -0.175 4.266 4.470 -0.049 0.000 0.224 28 S C 2.084 176.676 174.600 -0.015 0.000 1.035 28 S CA 1.440 59.672 58.200 0.054 0.000 1.018 28 S CB -0.614 62.642 63.200 0.093 0.000 0.876 28 S HN 0.368 nan 8.310 nan 0.000 0.448 29 L N 0.578 121.770 121.223 -0.053 0.000 2.156 29 L HA -0.016 4.295 4.340 -0.049 0.000 0.208 29 L C 2.318 179.088 176.870 -0.167 0.000 1.095 29 L CA 0.465 55.273 54.840 -0.054 0.000 0.770 29 L CB -0.439 41.644 42.059 0.040 0.000 0.914 29 L HN 0.259 nan 8.230 nan 0.000 0.439 30 L N 0.376 121.385 121.223 -0.357 0.000 2.056 30 L HA -0.098 4.213 4.340 -0.049 0.000 0.207 30 L C 2.644 179.372 176.870 -0.237 0.000 1.078 30 L CA 1.884 56.489 54.840 -0.391 0.000 0.749 30 L CB -0.625 41.065 42.059 -0.615 0.000 0.901 30 L HN 0.133 nan 8.230 nan 0.000 0.433 31 A N -0.273 122.441 122.820 -0.177 0.000 1.902 31 A HA -0.187 4.104 4.320 -0.049 0.000 0.217 31 A C 2.266 179.793 177.584 -0.094 0.000 1.181 31 A CA 2.038 53.992 52.037 -0.139 0.000 0.623 31 A CB -0.868 18.083 19.000 -0.082 0.000 0.818 31 A HN 0.498 nan 8.150 nan 0.000 0.443 32 I N -0.268 120.264 120.570 -0.064 0.000 2.163 32 I HA -0.247 3.894 4.170 -0.049 0.000 0.243 32 I C 2.438 178.533 176.117 -0.038 0.000 1.085 32 I CA 1.424 62.704 61.300 -0.033 0.000 1.347 32 I CB -0.302 37.696 38.000 -0.004 0.000 1.044 32 I HN 0.283 nan 8.210 nan 0.000 0.408 33 E N 0.287 120.455 120.200 -0.053 0.000 2.106 33 E HA -0.136 4.185 4.350 -0.049 0.000 0.192 33 E C 2.255 178.827 176.600 -0.046 0.000 0.984 33 E CA 1.437 57.812 56.400 -0.042 0.000 0.806 33 E CB -0.589 29.085 29.700 -0.043 0.000 0.750 33 E HN 0.444 nan 8.360 nan 0.000 0.458 34 T N 1.367 115.868 114.554 -0.087 0.000 2.684 34 T HA -0.193 4.128 4.350 -0.049 0.000 0.267 34 T C 1.868 176.530 174.700 -0.063 0.000 1.036 34 T CA 1.702 63.743 62.100 -0.098 0.000 1.148 34 T CB -0.122 68.644 68.868 -0.170 0.000 0.863 34 T HN 0.293 nan 8.240 nan 0.000 0.436 35 E N 0.664 120.830 120.200 -0.056 0.000 2.072 35 E HA -0.129 4.192 4.350 -0.049 0.000 0.191 35 E C 2.461 179.052 176.600 -0.014 0.000 0.985 35 E CA 0.730 57.109 56.400 -0.035 0.000 0.801 35 E CB -0.011 29.668 29.700 -0.034 0.000 0.750 35 E HN 0.316 nan 8.360 nan 0.000 0.452 36 R N 0.173 120.667 120.500 -0.010 0.000 2.073 36 R HA -0.087 4.224 4.340 -0.049 0.000 0.234 36 R C 2.221 178.536 176.300 0.024 0.000 1.134 36 R CA 1.326 57.427 56.100 0.001 0.000 0.952 36 R CB -0.124 30.173 30.300 -0.005 0.000 0.850 36 R HN 0.236 nan 8.270 nan 0.000 0.433 37 L N -0.336 120.916 121.223 0.048 0.000 2.591 37 L HA 0.202 4.513 4.340 -0.049 0.000 0.228 37 L C 1.014 177.956 176.870 0.120 0.000 1.133 37 L CA 0.437 55.360 54.840 0.138 0.000 0.880 37 L CB 0.302 42.497 42.059 0.226 0.000 1.033 37 L HN 0.599 nan 8.230 nan 0.000 0.450 38 G N 1.014 109.834 108.800 0.034 0.000 2.198 38 G HA2 -0.283 3.648 3.960 -0.049 0.000 0.260 38 G HA3 -0.283 3.648 3.960 -0.049 0.000 0.260 38 G C 0.204 175.071 174.900 -0.056 0.000 1.025 38 G CA -0.113 44.985 45.100 -0.003 0.000 0.769 38 G HN 0.257 nan 8.290 nan 0.000 0.507 39 L N 0.373 121.548 121.223 -0.079 0.000 2.426 39 L HA 0.509 4.820 4.340 -0.049 0.000 0.271 39 L C 1.492 178.295 176.870 -0.111 0.000 1.169 39 L CA -0.010 54.746 54.840 -0.139 0.000 0.836 39 L CB 0.523 42.503 42.059 -0.132 0.000 1.112 39 L HN 0.230 nan 8.230 nan 0.000 0.465 40 G N 1.127 109.860 108.800 -0.112 0.000 2.467 40 G HA2 0.314 4.244 3.960 -0.049 0.000 0.257 40 G HA3 0.314 4.244 3.960 -0.049 0.000 0.257 40 G C -0.498 174.356 174.900 -0.076 0.000 1.227 40 G CA -0.192 44.863 45.100 -0.076 0.000 0.835 40 G HN 0.491 nan 8.290 nan 0.000 0.556 41 S N 0.192 115.858 115.700 -0.057 0.000 2.519 41 S HA 0.591 5.032 4.470 -0.049 0.000 0.309 41 S C -0.501 174.125 174.600 0.043 0.000 1.100 41 S CA -0.843 57.331 58.200 -0.044 0.000 1.059 41 S CB 1.125 64.252 63.200 -0.121 0.000 1.008 41 S HN 0.665 nan 8.310 nan 0.000 0.478 42 K N 5.351 125.808 120.400 0.095 0.000 2.507 42 K HA 0.483 4.774 4.320 -0.049 0.000 0.252 42 K C -1.242 175.406 176.600 0.081 0.000 0.943 42 K CA -0.577 55.749 56.287 0.065 0.000 0.808 42 K CB 0.864 33.368 32.500 0.007 0.000 1.142 42 K HN 0.644 nan 8.250 nan 0.000 0.426 43 I N 7.165 127.752 120.570 0.029 0.000 2.347 43 I HA 0.017 4.158 4.170 -0.049 0.000 0.294 43 I C 1.210 177.243 176.117 -0.141 0.000 1.090 43 I CA -0.256 60.975 61.300 -0.114 0.000 1.314 43 I CB 0.656 38.559 38.000 -0.163 0.000 1.423 43 I HN 0.683 nan 8.210 nan 0.000 0.503 44 L N 5.960 127.055 121.223 -0.213 0.000 2.141 44 L HA 0.112 4.423 4.340 -0.049 0.000 0.209 44 L C 1.171 177.989 176.870 -0.087 0.000 1.094 44 L CA 0.531 55.173 54.840 -0.330 0.000 0.763 44 L CB -0.515 41.294 42.059 -0.415 0.000 0.908 44 L HN 0.815 nan 8.230 nan 0.000 0.437 45 G N -1.647 107.091 108.800 -0.104 0.000 2.342 45 G HA2 0.317 4.247 3.960 -0.049 0.000 0.297 45 G HA3 0.317 4.247 3.960 -0.049 0.000 0.297 45 G C -1.889 172.940 174.900 -0.119 0.000 1.313 45 G CA -0.653 44.409 45.100 -0.064 0.000 0.830 45 G HN -0.184 nan 8.290 nan 0.000 0.506 46 Q N -0.647 119.092 119.800 -0.102 0.000 2.309 46 Q HA 0.713 5.024 4.340 -0.049 0.000 0.264 46 Q C -0.630 175.305 176.000 -0.108 0.000 1.008 46 Q CA -0.794 54.937 55.803 -0.120 0.000 0.853 46 Q CB 2.374 31.034 28.738 -0.130 0.000 1.314 46 Q HN 1.145 nan 8.270 nan 0.000 0.448 47 A N 0.288 123.061 122.820 -0.078 0.000 2.375 47 A HA 0.621 4.912 4.320 -0.049 0.000 0.291 47 A C 0.568 178.141 177.584 -0.018 0.000 1.160 47 A CA -0.047 51.960 52.037 -0.049 0.000 0.747 47 A CB 0.593 19.585 19.000 -0.013 0.000 1.170 47 A HN 0.855 nan 8.150 nan 0.000 0.458 48 G N 2.904 111.634 108.800 -0.118 0.000 2.305 48 G HA2 -0.212 3.719 3.960 -0.049 0.000 0.287 48 G HA3 -0.212 3.719 3.960 -0.049 0.000 0.287 48 G C 0.512 175.295 174.900 -0.195 0.000 1.036 48 G CA 0.778 45.811 45.100 -0.112 0.000 0.887 48 G HN 1.960 nan 8.290 nan 0.000 0.505 49 H N -1.991 117.000 119.070 -0.133 0.000 2.958 49 H HA -0.154 4.374 4.556 -0.047 0.000 0.274 49 H C 0.342 175.479 175.328 -0.318 0.000 1.184 49 H CA 1.649 57.569 56.048 -0.212 0.000 1.143 49 H CB -1.902 27.732 29.762 -0.212 0.000 1.297 49 H HN 0.835 nan 8.280 nan 0.000 0.356 50 H N 0.558 119.628 119.070 0.001 0.000 2.489 50 H HA 0.253 4.779 4.556 -0.050 0.000 0.343 50 H C -2.172 173.069 175.328 -0.144 0.000 1.086 50 H CA -1.824 54.213 56.048 -0.018 0.000 1.198 50 H CB 2.181 32.033 29.762 0.150 0.000 1.490 50 H HN 0.091 nan 8.280 nan 0.000 0.504 51 P HA 0.085 nan 4.420 nan 0.000 0.279 51 P C -0.428 176.639 177.300 -0.388 0.000 1.239 51 P CA -0.638 62.189 63.100 -0.455 0.000 0.789 51 P CB 1.217 32.356 31.700 -0.934 0.000 0.933 52 L N 4.549 125.579 121.223 -0.323 0.000 2.259 52 L HA 0.298 4.609 4.340 -0.049 0.000 0.288 52 L C 0.155 176.871 176.870 -0.258 0.000 1.051 52 L CA -0.304 54.398 54.840 -0.229 0.000 0.824 52 L CB -0.611 41.345 42.059 -0.172 0.000 1.206 52 L HN 0.277 nan 8.230 nan 0.000 0.429 53 Y N 3.336 123.607 120.300 -0.049 0.000 2.320 53 Y HA 0.513 5.035 4.550 -0.047 0.000 0.324 53 Y C 0.003 175.855 175.900 -0.080 0.000 1.190 53 Y CA -0.647 57.418 58.100 -0.059 0.000 1.215 53 Y CB 1.392 39.842 38.460 -0.017 0.000 1.221 53 Y HN 0.336 nan 8.280 nan 0.000 0.486 54 L N 4.334 125.631 121.223 0.123 0.000 2.319 54 L HA 0.526 4.837 4.340 -0.049 0.000 0.281 54 L C -1.561 175.333 176.870 0.040 0.000 1.005 54 L CA -0.360 54.508 54.840 0.046 0.000 0.828 54 L CB 0.560 42.615 42.059 -0.006 0.000 1.227 54 L HN 0.505 nan 8.230 nan 0.000 0.415 55 L N 5.197 126.428 121.223 0.014 0.000 2.295 55 L HA 0.564 4.875 4.340 -0.049 0.000 0.285 55 L C -0.332 176.513 176.870 -0.041 0.000 1.035 55 L CA -0.493 54.324 54.840 -0.038 0.000 0.806 55 L CB 1.526 43.548 42.059 -0.061 0.000 1.214 55 L HN 0.610 nan 8.230 nan 0.000 0.426 56 Q N 1.590 121.342 119.800 -0.080 0.000 2.356 56 Q HA 0.356 4.666 4.340 -0.049 0.000 0.270 56 Q C -0.582 175.282 176.000 -0.226 0.000 1.058 56 Q CA -0.718 55.019 55.803 -0.109 0.000 0.802 56 Q CB 2.805 31.500 28.738 -0.071 0.000 1.303 56 Q HN 0.768 nan 8.270 nan 0.000 0.444 57 S N 1.893 117.373 115.700 -0.367 0.000 2.573 57 S HA 0.320 4.761 4.470 -0.049 0.000 0.277 57 S C -2.140 172.205 174.600 -0.424 0.000 1.346 57 S CA -0.962 56.790 58.200 -0.746 0.000 1.034 57 S CB 0.045 62.462 63.200 -1.305 0.000 0.879 57 S HN 0.358 nan 8.310 nan 0.000 0.528 58 P HA 0.304 nan 4.420 nan 0.000 0.275 58 P C 0.655 177.905 177.300 -0.083 0.000 1.228 58 P CA 0.497 63.504 63.100 -0.156 0.000 0.786 58 P CB 0.206 31.856 31.700 -0.084 0.000 0.927 59 G N 1.640 110.415 108.800 -0.042 0.000 2.350 59 G HA2 -0.260 3.670 3.960 -0.049 0.000 0.298 59 G HA3 -0.260 3.670 3.960 -0.049 0.000 0.298 59 G C -0.021 174.876 174.900 -0.004 0.000 1.037 59 G CA -0.188 44.906 45.100 -0.010 0.000 1.074 59 G HN 0.650 nan 8.290 nan 0.000 0.511 60 Q N -0.113 119.675 119.800 -0.020 0.000 2.271 60 Q HA 0.279 4.590 4.340 -0.049 0.000 0.273 60 Q C 0.630 176.634 176.000 0.005 0.000 1.051 60 Q CA 0.516 56.314 55.803 -0.009 0.000 0.901 60 Q CB 0.761 29.486 28.738 -0.022 0.000 1.174 60 Q HN 0.506 nan 8.270 nan 0.000 0.385 61 K N 0.885 121.293 120.400 0.015 0.000 2.118 61 K HA 0.380 4.671 4.320 -0.049 0.000 0.254 61 K C 0.668 177.275 176.600 0.012 0.000 0.961 61 K CA -0.316 55.980 56.287 0.015 0.000 0.876 61 K CB 1.333 33.845 32.500 0.020 0.000 1.077 61 K HN 0.627 nan 8.250 nan 0.000 0.440 62 A N 1.861 124.688 122.820 0.011 0.000 1.892 62 A HA -0.147 4.144 4.320 -0.049 0.000 0.218 62 A C 1.802 179.390 177.584 0.006 0.000 1.188 62 A CA 2.232 54.274 52.037 0.008 0.000 0.631 62 A CB -0.924 18.081 19.000 0.008 0.000 0.822 62 A HN 0.890 nan 8.150 nan 0.000 0.447 63 G N -1.387 107.417 108.800 0.007 0.000 3.141 63 G HA2 0.412 4.343 3.960 -0.049 0.000 0.218 63 G HA3 0.412 4.343 3.960 -0.049 0.000 0.218 63 G C 0.373 175.276 174.900 0.006 0.000 1.170 63 G CA -0.280 44.823 45.100 0.005 0.000 0.769 63 G HN 0.366 nan 8.290 nan 0.000 0.546 64 L N 1.331 122.560 121.223 0.010 0.000 2.360 64 L HA 0.389 4.700 4.340 -0.049 0.000 0.271 64 L C -1.908 174.967 176.870 0.008 0.000 1.057 64 L CA -2.302 52.547 54.840 0.014 0.000 0.803 64 L CB 1.712 43.789 42.059 0.030 0.000 1.207 64 L HN -0.108 nan 8.230 nan 0.000 0.445 65 P HA 0.050 nan 4.420 nan 0.000 0.269 65 P C -1.310 175.994 177.300 0.006 0.000 1.209 65 P CA -0.329 62.766 63.100 -0.009 0.000 0.776 65 P CB 0.480 32.163 31.700 -0.029 0.000 0.876 66 N N 2.237 120.937 118.700 0.000 0.000 2.485 66 N HA 0.325 5.035 4.740 -0.049 0.000 0.243 66 N C -0.678 174.853 175.510 0.035 0.000 0.987 66 N CA -0.263 52.796 53.050 0.016 0.000 0.940 66 N CB 0.037 38.523 38.487 -0.002 0.000 1.122 66 N HN 0.234 nan 8.380 nan 0.000 0.509 67 L N 2.116 123.386 121.223 0.077 0.000 2.329 67 L HA 0.546 4.857 4.340 -0.049 0.000 0.279 67 L C -0.543 176.455 176.870 0.214 0.000 1.014 67 L CA -0.877 54.058 54.840 0.159 0.000 0.814 67 L CB 1.462 43.606 42.059 0.141 0.000 1.257 67 L HN 0.344 nan 8.230 nan 0.000 0.424 68 L N 4.698 126.075 121.223 0.256 0.000 2.362 68 L HA 0.660 4.971 4.340 -0.049 0.000 0.275 68 L C -0.974 175.997 176.870 0.169 0.000 0.998 68 L CA -0.087 54.868 54.840 0.191 0.000 0.820 68 L CB 1.482 43.628 42.059 0.145 0.000 1.270 68 L HN 0.427 nan 8.230 nan 0.000 0.415 69 I N 4.036 124.678 120.570 0.119 0.000 2.406 69 I HA 0.511 4.651 4.170 -0.049 0.000 0.290 69 I C -0.358 175.791 176.117 0.053 0.000 0.999 69 I CA -0.412 60.895 61.300 0.010 0.000 1.124 69 I CB 1.913 39.895 38.000 -0.031 0.000 1.289 69 I HN 0.737 nan 8.210 nan 0.000 0.441 70 S N 4.702 120.445 115.700 0.072 0.000 2.566 70 S HA 0.967 5.408 4.470 -0.049 0.000 0.298 70 S C -0.624 174.015 174.600 0.064 0.000 1.083 70 S CA -0.702 57.562 58.200 0.107 0.000 0.978 70 S CB 2.664 66.043 63.200 0.299 0.000 1.073 70 S HN 0.810 nan 8.310 nan 0.000 0.491 71 A N 0.164 122.951 122.820 -0.054 0.000 2.609 71 A HA 0.895 5.186 4.320 -0.049 0.000 0.291 71 A C 0.488 177.901 177.584 -0.284 0.000 1.096 71 A CA -0.357 51.614 52.037 -0.110 0.000 0.684 71 A CB 0.482 19.411 19.000 -0.117 0.000 1.282 71 A HN 2.559 nan 8.150 nan 0.000 0.412 72 G N -0.850 107.789 108.800 -0.268 0.000 2.225 72 G HA2 -0.229 3.702 3.960 -0.049 0.000 0.264 72 G HA3 -0.229 3.702 3.960 -0.049 0.000 0.264 72 G C 0.400 175.089 174.900 -0.352 0.000 1.060 72 G CA 0.763 45.672 45.100 -0.318 0.000 0.833 72 G HN 0.898 nan 8.290 nan 0.000 0.498 73 F N -0.017 119.705 119.950 -0.380 0.000 2.186 73 F HA 0.135 4.631 4.527 -0.053 0.000 0.299 73 F C 1.862 177.474 175.800 -0.314 0.000 1.090 73 F CA 1.545 59.314 58.000 -0.385 0.000 1.307 73 F CB 0.036 38.731 39.000 -0.507 0.000 1.019 73 F HN 0.437 nan 8.300 nan 0.000 0.489 74 H N -1.530 117.575 119.070 0.058 0.000 2.511 74 H HA 0.316 4.842 4.556 -0.050 0.000 0.328 74 H C 1.221 176.560 175.328 0.018 0.000 1.044 74 H CA -0.237 55.839 56.048 0.046 0.000 1.212 74 H CB 1.383 31.156 29.762 0.018 0.000 1.428 74 H HN 0.102 nan 8.280 nan 0.000 0.483 75 G N 2.385 111.285 108.800 0.167 0.000 2.448 75 G HA2 -0.275 3.656 3.960 -0.049 0.000 0.219 75 G HA3 -0.275 3.656 3.960 -0.049 0.000 0.219 75 G C 1.498 176.453 174.900 0.091 0.000 1.127 75 G CA 0.644 45.810 45.100 0.111 0.000 0.766 75 G HN 0.725 nan 8.290 nan 0.000 0.552 76 E N 1.404 121.670 120.200 0.109 0.000 2.427 76 E HA -0.062 4.259 4.350 -0.049 0.000 0.196 76 E C 0.655 177.340 176.600 0.142 0.000 1.028 76 E CA 0.398 56.875 56.400 0.129 0.000 0.864 76 E CB -0.267 29.436 29.700 0.005 0.000 0.813 76 E HN 0.501 nan 8.360 nan 0.000 0.514 77 E N 1.672 121.925 120.200 0.087 0.000 2.368 77 E HA 0.087 4.408 4.350 -0.049 0.000 0.283 77 E C 0.731 177.367 176.600 0.061 0.000 1.476 77 E CA 0.111 56.529 56.400 0.031 0.000 1.786 77 E CB 0.368 30.072 29.700 0.007 0.000 1.518 77 E HN 0.307 nan 8.360 nan 0.000 0.456 78 S N -0.086 115.700 115.700 0.143 0.000 2.447 78 S HA -0.156 4.285 4.470 -0.049 0.000 0.233 78 S C 2.070 176.850 174.600 0.300 0.000 1.006 78 S CA 0.659 59.020 58.200 0.269 0.000 0.957 78 S CB 0.022 63.391 63.200 0.282 0.000 0.773 78 S HN 0.387 nan 8.310 nan 0.000 0.507 79 A N 1.746 124.635 122.820 0.115 0.000 2.121 79 A HA 0.301 4.591 4.320 -0.049 0.000 0.218 79 A C 2.169 179.821 177.584 0.113 0.000 1.154 79 A CA 1.145 53.252 52.037 0.117 0.000 0.679 79 A CB -1.477 17.495 19.000 -0.048 0.000 0.795 79 A HN 0.596 nan 8.150 nan 0.000 0.458 80 G N 0.670 109.497 108.800 0.044 0.000 2.524 80 G HA2 -0.146 3.785 3.960 -0.049 0.000 0.215 80 G HA3 -0.146 3.785 3.960 -0.049 0.000 0.215 80 G C -0.249 174.646 174.900 -0.007 0.000 1.239 80 G CA 1.255 46.354 45.100 -0.001 0.000 0.798 80 G HN 0.464 nan 8.290 nan 0.000 0.557 81 P HA -0.124 nan 4.420 nan 0.000 0.216 81 P C 1.243 178.505 177.300 -0.063 0.000 1.153 81 P CA 1.257 64.179 63.100 -0.297 0.000 0.858 81 P CB -0.131 30.961 31.700 -1.012 0.000 0.789 82 W N -0.452 120.901 121.300 0.087 0.000 2.388 82 W HA -0.006 4.625 4.660 -0.049 0.000 0.294 82 W C 2.634 179.299 176.519 0.242 0.000 1.212 82 W CA 1.207 58.610 57.345 0.095 0.000 1.271 82 W CB -1.385 28.120 29.460 0.075 0.000 1.126 82 W HN -0.048 nan 8.180 nan 0.000 0.535 83 G N 0.451 109.492 108.800 0.402 0.000 2.418 83 G HA2 -0.274 3.656 3.960 -0.049 0.000 0.217 83 G HA3 -0.274 3.656 3.960 -0.049 0.000 0.217 83 G C 1.457 176.569 174.900 0.354 0.000 1.158 83 G CA 1.014 46.321 45.100 0.344 0.000 0.771 83 G HN 0.240 nan 8.290 nan 0.000 0.545 84 L N 0.016 121.390 121.223 0.252 0.000 2.046 84 L HA 0.130 4.441 4.340 -0.049 0.000 0.208 84 L C 2.644 179.705 176.870 0.319 0.000 1.077 84 L CA 1.017 56.014 54.840 0.263 0.000 0.747 84 L CB -0.159 41.991 42.059 0.152 0.000 0.896 84 L HN 0.235 nan 8.230 nan 0.000 0.432 85 L N -1.084 120.299 121.223 0.267 0.000 2.046 85 L HA -0.306 4.005 4.340 -0.049 0.000 0.208 85 L C 2.581 179.688 176.870 0.395 0.000 1.077 85 L CA 1.815 56.784 54.840 0.215 0.000 0.747 85 L CB -0.379 41.708 42.059 0.047 0.000 0.896 85 L HN 0.474 nan 8.230 nan 0.000 0.432 86 H N -0.958 118.410 119.070 0.498 0.000 2.353 86 H HA -0.284 4.243 4.556 -0.049 0.000 0.300 86 H C 1.871 177.362 175.328 0.271 0.000 1.090 86 H CA 2.253 58.549 56.048 0.414 0.000 1.327 86 H CB -0.322 29.672 29.762 0.387 0.000 1.383 86 H HN 0.425 nan 8.280 nan 0.000 0.508 87 F N 0.737 120.756 119.950 0.115 0.000 2.069 87 F HA -0.216 4.282 4.527 -0.048 0.000 0.298 87 F C 1.983 177.786 175.800 0.005 0.000 1.113 87 F CA 1.735 59.760 58.000 0.042 0.000 1.214 87 F CB -0.671 38.393 39.000 0.106 0.000 0.978 87 F HN 0.188 nan 8.300 nan 0.000 0.474 88 L N 0.275 121.439 121.223 -0.098 0.000 2.046 88 L HA -0.232 4.079 4.340 -0.049 0.000 0.208 88 L C 2.827 179.589 176.870 -0.179 0.000 1.077 88 L CA 1.563 56.281 54.840 -0.203 0.000 0.747 88 L CB -1.117 40.941 42.059 -0.002 0.000 0.896 88 L HN 0.416 nan 8.230 nan 0.000 0.432 89 S N -0.567 115.073 115.700 -0.101 0.000 2.399 89 S HA -0.249 4.192 4.470 -0.049 0.000 0.231 89 S C 1.790 176.294 174.600 -0.161 0.000 1.022 89 S CA 1.099 59.247 58.200 -0.088 0.000 0.983 89 S CB -0.309 62.883 63.200 -0.012 0.000 0.803 89 S HN 0.528 nan 8.310 nan 0.000 0.480 90 Q N 0.355 120.005 119.800 -0.250 0.000 2.432 90 Q HA 0.334 4.645 4.340 -0.049 0.000 0.205 90 Q C 0.156 176.013 176.000 -0.237 0.000 0.945 90 Q CA -0.014 55.651 55.803 -0.230 0.000 0.924 90 Q CB -0.103 28.494 28.738 -0.235 0.000 1.016 90 Q HN 0.556 nan 8.270 nan 0.000 0.503 91 L N 1.954 122.991 121.223 -0.311 0.000 2.452 91 L HA -0.029 4.281 4.340 -0.049 0.000 0.267 91 L C 0.972 177.688 176.870 -0.256 0.000 1.188 91 L CA -0.375 54.260 54.840 -0.342 0.000 0.821 91 L CB 0.432 42.228 42.059 -0.438 0.000 1.102 91 L HN 0.223 nan 8.230 nan 0.000 0.470 92 D N 0.184 120.414 120.400 -0.284 0.000 2.338 92 D HA 0.077 4.687 4.640 -0.049 0.000 0.224 92 D C 1.329 177.479 176.300 -0.249 0.000 0.967 92 D CA 1.017 54.885 54.000 -0.221 0.000 0.896 92 D CB 0.382 41.074 40.800 -0.180 0.000 1.028 92 D HN 0.772 nan 8.370 nan 0.000 0.493 93 G N 0.706 109.236 108.800 -0.451 0.000 2.349 93 G HA2 -0.289 3.642 3.960 -0.049 0.000 0.213 93 G HA3 -0.289 3.642 3.960 -0.049 0.000 0.213 93 G C 1.157 175.830 174.900 -0.379 0.000 1.044 93 G CA 0.300 45.134 45.100 -0.443 0.000 0.633 93 G HN 0.220 nan 8.290 nan 0.000 0.506 94 E N 0.366 120.416 120.200 -0.250 0.000 2.118 94 E HA -0.091 4.229 4.350 -0.049 0.000 0.195 94 E C 2.553 179.041 176.600 -0.186 0.000 0.992 94 E CA 1.409 57.715 56.400 -0.156 0.000 0.804 94 E CB -0.262 29.373 29.700 -0.108 0.000 0.741 94 E HN 0.585 nan 8.360 nan 0.000 0.458 95 L N 0.624 121.655 121.223 -0.320 0.000 2.103 95 L HA -0.219 4.092 4.340 -0.049 0.000 0.215 95 L C 1.938 178.741 176.870 -0.112 0.000 1.080 95 L CA 1.630 56.313 54.840 -0.261 0.000 0.764 95 L CB -0.591 41.245 42.059 -0.372 0.000 0.890 95 L HN -0.014 nan 8.230 nan 0.000 0.435 96 F N -0.640 119.312 119.950 0.005 0.000 2.604 96 F HA -0.065 4.433 4.527 -0.049 0.000 0.298 96 F C 2.337 178.142 175.800 0.008 0.000 1.131 96 F CA 0.690 58.696 58.000 0.010 0.000 1.457 96 F CB -1.513 37.491 39.000 0.006 0.000 1.095 96 F HN -0.057 nan 8.300 nan 0.000 0.574 97 K N 0.565 121.042 120.400 0.129 0.000 2.362 97 K HA -0.052 4.239 4.320 -0.049 0.000 0.200 97 K C 1.745 178.383 176.600 0.063 0.000 1.046 97 K CA 1.087 57.421 56.287 0.077 0.000 0.952 97 K CB -0.609 31.912 32.500 0.034 0.000 0.753 97 K HN 0.649 nan 8.250 nan 0.000 0.466 98 R N -1.116 119.424 120.500 0.067 0.000 2.509 98 R HA 0.365 4.675 4.340 -0.049 0.000 0.297 98 R C 0.014 176.353 176.300 0.064 0.000 0.951 98 R CA -0.219 55.911 56.100 0.050 0.000 1.103 98 R CB 0.785 31.102 30.300 0.028 0.000 1.283 98 R HN 0.076 nan 8.270 nan 0.000 0.534 99 V N 1.364 121.345 119.914 0.111 0.000 2.969 99 V HA 0.351 4.442 4.120 -0.049 0.000 0.304 99 V C -1.760 174.421 176.094 0.145 0.000 1.192 99 V CA -1.010 61.360 62.300 0.116 0.000 0.962 99 V CB 2.494 34.398 31.823 0.133 0.000 1.045 99 V HN 0.248 nan 8.190 nan 0.000 0.428 100 N N 4.938 123.690 118.700 0.087 0.000 2.602 100 N HA 0.324 5.034 4.740 -0.049 0.000 0.238 100 N C -0.726 174.823 175.510 0.066 0.000 1.084 100 N CA -0.138 52.942 53.050 0.050 0.000 0.952 100 N CB 1.067 39.567 38.487 0.022 0.000 1.244 100 N HN 0.521 nan 8.380 nan 0.000 0.512 101 L N 1.557 122.829 121.223 0.083 0.000 2.276 101 L HA 0.381 4.692 4.340 -0.049 0.000 0.286 101 L C -0.056 176.848 176.870 0.056 0.000 1.061 101 L CA 0.087 55.009 54.840 0.138 0.000 0.807 101 L CB 0.863 43.100 42.059 0.297 0.000 1.177 101 L HN 0.207 nan 8.230 nan 0.000 0.429 102 S N 3.284 119.040 115.700 0.094 0.000 2.532 102 S HA 0.860 5.301 4.470 -0.049 0.000 0.301 102 S C -1.055 173.608 174.600 0.105 0.000 1.083 102 S CA -0.629 57.611 58.200 0.068 0.000 1.025 102 S CB 2.080 65.316 63.200 0.059 0.000 1.056 102 S HN 0.413 nan 8.310 nan 0.000 0.494 103 V N 2.691 122.652 119.914 0.080 0.000 2.733 103 V HA 0.413 4.504 4.120 -0.049 0.000 0.306 103 V C -1.086 175.039 176.094 0.052 0.000 1.084 103 V CA -0.572 61.779 62.300 0.084 0.000 0.905 103 V CB 1.838 33.724 31.823 0.106 0.000 1.010 103 V HN 0.761 nan 8.190 nan 0.000 0.424 104 L N 7.183 128.425 121.223 0.032 0.000 2.360 104 L HA 0.351 4.662 4.340 -0.049 0.000 0.265 104 L C -1.326 175.503 176.870 -0.068 0.000 1.066 104 L CA -1.389 53.430 54.840 -0.035 0.000 0.929 104 L CB 1.724 43.723 42.059 -0.100 0.000 1.306 104 L HN 0.493 nan 8.230 nan 0.000 0.434 105 P HA -0.107 nan 4.420 nan 0.000 0.219 105 P C 0.053 177.256 177.300 -0.162 0.000 1.150 105 P CA 0.796 63.889 63.100 -0.013 0.000 0.814 105 P CB 0.648 32.396 31.700 0.080 0.000 0.787 106 L N -0.862 120.222 121.223 -0.230 0.000 2.611 106 L HA 0.210 4.521 4.340 -0.049 0.000 0.263 106 L C 0.475 177.106 176.870 -0.398 0.000 0.969 106 L CA -0.497 54.071 54.840 -0.454 0.000 0.894 106 L CB 1.443 43.096 42.059 -0.676 0.000 1.229 106 L HN -0.409 nan 8.230 nan 0.000 0.416 107 V N 2.799 122.385 119.914 -0.547 0.000 2.878 107 V HA 0.202 4.292 4.120 -0.049 0.000 0.250 107 V C 0.692 176.551 176.094 -0.392 0.000 1.075 107 V CA 0.900 62.839 62.300 -0.601 0.000 1.096 107 V CB -0.293 30.776 31.823 -1.258 0.000 0.724 107 V HN 0.810 nan 8.190 nan 0.000 0.467 108 N N 0.768 119.272 118.700 -0.326 0.000 2.904 108 N HA 0.220 4.931 4.740 -0.049 0.000 0.257 108 N C -1.595 173.840 175.510 -0.125 0.000 1.363 108 N CA -2.099 50.860 53.050 -0.151 0.000 0.856 108 N CB 1.421 39.873 38.487 -0.059 0.000 1.166 108 N HN 0.101 nan 8.380 nan 0.000 0.499 109 P HA -0.117 nan 4.420 nan 0.000 0.218 109 P C 1.103 178.359 177.300 -0.074 0.000 1.149 109 P CA 1.278 64.283 63.100 -0.158 0.000 0.817 109 P CB 0.102 31.757 31.700 -0.075 0.000 0.785 110 T N -3.207 111.364 114.554 0.028 0.000 2.857 110 T HA 0.002 4.323 4.350 -0.049 0.000 0.266 110 T C 2.262 176.944 174.700 -0.030 0.000 1.048 110 T CA 1.385 63.529 62.100 0.073 0.000 1.139 110 T CB -1.540 67.410 68.868 0.136 0.000 0.874 110 T HN 0.075 nan 8.240 nan 0.000 0.455 111 G N 0.484 109.276 108.800 -0.015 0.000 2.414 111 G HA2 -0.079 3.852 3.960 -0.049 0.000 0.215 111 G HA3 -0.079 3.852 3.960 -0.049 0.000 0.215 111 G C 1.259 176.053 174.900 -0.177 0.000 1.188 111 G CA 0.596 45.617 45.100 -0.132 0.000 0.783 111 G HN 0.452 nan 8.290 nan 0.000 0.537 112 F N 2.512 122.332 119.950 -0.217 0.000 2.091 112 F HA -0.125 4.371 4.527 -0.051 0.000 0.299 112 F C 2.832 178.506 175.800 -0.209 0.000 1.103 112 F CA 1.753 59.613 58.000 -0.233 0.000 1.228 112 F CB -0.239 38.544 39.000 -0.361 0.000 0.984 112 F HN 0.227 nan 8.300 nan 0.000 0.477 113 A N -0.438 122.336 122.820 -0.077 0.000 2.019 113 A HA -0.164 4.127 4.320 -0.049 0.000 0.219 113 A C 2.014 179.502 177.584 -0.159 0.000 1.164 113 A CA 1.633 53.602 52.037 -0.113 0.000 0.644 113 A CB -0.402 18.563 19.000 -0.058 0.000 0.805 113 A HN 0.343 nan 8.150 nan 0.000 0.449 114 K N -1.884 118.374 120.400 -0.237 0.000 2.353 114 K HA 0.209 4.500 4.320 -0.049 0.000 0.195 114 K C 1.018 177.481 176.600 -0.228 0.000 1.031 114 K CA 0.693 56.837 56.287 -0.238 0.000 1.079 114 K CB 0.110 32.414 32.500 -0.327 0.000 0.857 114 K HN 0.761 nan 8.250 nan 0.000 0.535 115 G N 3.159 111.810 108.800 -0.248 0.000 2.176 115 G HA2 -0.265 3.666 3.960 -0.049 0.000 0.252 115 G HA3 -0.265 3.666 3.960 -0.049 0.000 0.252 115 G C -0.334 174.596 174.900 0.051 0.000 1.024 115 G CA 0.955 45.987 45.100 -0.113 0.000 0.755 115 G HN 0.608 nan 8.290 nan 0.000 0.507 116 H N -3.367 115.739 119.070 0.059 0.000 2.679 116 H HA 0.767 5.300 4.556 -0.038 0.000 0.367 116 H C 1.015 176.367 175.328 0.040 0.000 1.162 116 H CA -0.682 55.410 56.048 0.074 0.000 1.181 116 H CB 0.922 30.710 29.762 0.042 0.000 1.693 116 H HN 0.033 nan 8.280 nan 0.000 0.538 117 R N 0.806 121.387 120.500 0.134 0.000 2.097 117 R HA -0.082 4.229 4.340 -0.049 0.000 0.236 117 R C -0.192 176.177 176.300 0.114 0.000 1.135 117 R CA 1.292 57.360 56.100 -0.054 0.000 0.934 117 R CB -0.148 29.863 30.300 -0.482 0.000 0.846 117 R HN 0.390 nan 8.270 nan 0.000 0.431 118 F N 1.366 121.489 119.950 0.288 0.000 2.390 118 F HA 0.115 4.644 4.527 0.004 0.000 0.307 118 F C 0.918 176.905 175.800 0.311 0.000 1.227 118 F CA -1.207 56.936 58.000 0.238 0.000 1.179 118 F CB -0.153 38.909 39.000 0.104 0.000 1.280 118 F HN 0.259 nan 8.300 nan 0.000 0.548 119 N N 0.089 119.046 118.700 0.428 0.000 2.364 119 N HA 0.047 4.758 4.740 -0.049 0.000 0.264 119 N C 0.607 176.303 175.510 0.310 0.000 1.263 119 N CA -0.124 53.102 53.050 0.294 0.000 0.959 119 N CB -0.258 38.329 38.487 0.167 0.000 1.204 119 N HN 0.731 nan 8.380 nan 0.000 0.550 120 E N -0.569 119.772 120.200 0.235 0.000 2.209 120 E HA -0.186 4.135 4.350 -0.049 0.000 0.196 120 E C 1.096 177.765 176.600 0.116 0.000 0.993 120 E CA 1.138 57.656 56.400 0.196 0.000 0.819 120 E CB -0.483 29.304 29.700 0.144 0.000 0.745 120 E HN 0.587 nan 8.360 nan 0.000 0.477 121 L N 0.204 121.476 121.223 0.082 0.000 2.599 121 L HA 0.222 4.533 4.340 -0.049 0.000 0.230 121 L C 1.504 178.369 176.870 -0.007 0.000 1.141 121 L CA 0.395 55.252 54.840 0.029 0.000 0.877 121 L CB -0.048 42.017 42.059 0.010 0.000 1.009 121 L HN 0.470 nan 8.230 nan 0.000 0.447 122 G N 0.141 108.951 108.800 0.016 0.000 2.159 122 G HA2 -0.264 3.667 3.960 -0.049 0.000 0.256 122 G HA3 -0.264 3.667 3.960 -0.049 0.000 0.256 122 G C 0.089 174.759 174.900 -0.383 0.000 0.977 122 G CA -0.057 44.981 45.100 -0.102 0.000 0.652 122 G HN 0.473 nan 8.290 nan 0.000 0.531 123 E N 0.199 120.305 120.200 -0.157 0.000 2.313 123 E HA 0.387 4.708 4.350 -0.049 0.000 0.272 123 E C 0.025 176.637 176.600 0.020 0.000 1.038 123 E CA -0.738 55.569 56.400 -0.156 0.000 0.863 123 E CB 0.689 30.363 29.700 -0.042 0.000 1.060 123 E HN 0.160 nan 8.360 nan 0.000 0.402 124 N N 3.058 121.794 118.700 0.060 0.000 2.437 124 N HA 0.129 4.840 4.740 -0.049 0.000 0.243 124 N C -2.183 173.503 175.510 0.293 0.000 1.041 124 N CA -2.294 50.987 53.050 0.385 0.000 0.940 124 N CB 0.988 39.712 38.487 0.395 0.000 1.133 124 N HN 0.141 nan 8.380 nan 0.000 0.506 125 P HA 0.001 nan 4.420 nan 0.000 0.230 125 P C 0.496 178.080 177.300 0.474 0.000 1.158 125 P CA 0.675 63.954 63.100 0.298 0.000 0.769 125 P CB 0.302 32.145 31.700 0.237 0.000 0.807 126 N N -0.671 118.266 118.700 0.394 0.000 2.412 126 N HA 0.014 4.725 4.740 -0.049 0.000 0.184 126 N C 0.412 176.109 175.510 0.311 0.000 1.101 126 N CA 0.216 53.402 53.050 0.226 0.000 0.881 126 N CB 0.139 38.630 38.487 0.008 0.000 0.969 126 N HN -0.022 nan 8.380 nan 0.000 0.459 127 R N -1.777 118.866 120.500 0.238 0.000 2.892 127 R HA 0.529 4.840 4.340 -0.049 0.000 0.265 127 R C -0.147 176.059 176.300 -0.156 0.000 1.025 127 R CA -0.294 55.869 56.100 0.105 0.000 0.982 127 R CB 1.529 31.892 30.300 0.104 0.000 1.185 127 R HN 0.040 nan 8.270 nan 0.000 0.484 128 G N 1.206 109.840 108.800 -0.278 0.000 2.203 128 G HA2 -0.217 3.714 3.960 -0.049 0.000 0.231 128 G HA3 -0.217 3.714 3.960 -0.049 0.000 0.231 128 G C -0.714 173.652 174.900 -0.890 0.000 1.058 128 G CA -0.452 44.355 45.100 -0.488 0.000 0.781 128 G HN 0.338 nan 8.290 nan 0.000 0.496 129 F N 0.006 119.507 119.950 -0.749 0.000 2.388 129 F HA 0.756 5.257 4.527 -0.043 0.000 0.358 129 F C 0.343 175.716 175.800 -0.712 0.000 1.122 129 F CA -1.034 56.595 58.000 -0.619 0.000 1.056 129 F CB 0.998 39.737 39.000 -0.435 0.000 1.155 129 F HN 0.035 nan 8.300 nan 0.000 0.461 130 F N 3.744 123.743 119.950 0.082 0.000 2.561 130 F HA 0.669 5.163 4.527 -0.055 0.000 0.321 130 F C -0.432 175.536 175.800 0.280 0.000 1.065 130 F CA -1.217 56.885 58.000 0.170 0.000 0.934 130 F CB 2.041 41.084 39.000 0.073 0.000 1.215 130 F HN 0.213 nan 8.300 nan 0.000 0.471 131 I N 1.972 122.813 120.570 0.452 0.000 2.500 131 I HA 0.387 4.528 4.170 -0.049 0.000 0.286 131 I C -1.416 174.825 176.117 0.207 0.000 1.063 131 I CA -0.308 61.190 61.300 0.330 0.000 1.062 131 I CB 1.068 39.217 38.000 0.250 0.000 1.223 131 I HN 0.485 nan 8.210 nan 0.000 0.435 132 E N 7.048 127.340 120.200 0.154 0.000 2.182 132 E HA 0.317 4.638 4.350 -0.049 0.000 0.258 132 E C -0.667 175.968 176.600 0.058 0.000 0.879 132 E CA -0.454 55.999 56.400 0.088 0.000 0.754 132 E CB 1.224 30.960 29.700 0.060 0.000 1.162 132 E HN 0.612 nan 8.360 nan 0.000 0.419 133 N N 2.366 121.088 118.700 0.037 0.000 2.714 133 N HA -0.256 4.455 4.740 -0.049 0.000 0.252 133 N C 0.854 176.379 175.510 0.025 0.000 1.014 133 N CA 1.290 54.353 53.050 0.021 0.000 0.735 133 N CB -1.059 37.436 38.487 0.014 0.000 0.924 133 N HN 0.964 nan 8.380 nan 0.000 0.540 134 G N -1.002 107.816 108.800 0.030 0.000 2.199 134 G HA2 -0.367 3.564 3.960 -0.049 0.000 0.254 134 G HA3 -0.367 3.564 3.960 -0.049 0.000 0.254 134 G C 0.030 174.967 174.900 0.062 0.000 0.982 134 G CA 0.825 45.943 45.100 0.030 0.000 0.632 134 G HN 0.619 nan 8.290 nan 0.000 0.529 135 K N 1.056 121.505 120.400 0.083 0.000 2.240 135 K HA 0.713 5.004 4.320 -0.049 0.000 0.271 135 K C 0.664 177.371 176.600 0.179 0.000 1.018 135 K CA -0.034 56.318 56.287 0.109 0.000 0.874 135 K CB 0.921 33.466 32.500 0.074 0.000 1.098 135 K HN 0.541 nan 8.250 nan 0.000 0.458 136 A N 4.880 127.848 122.820 0.248 0.000 2.477 136 A HA 0.237 4.528 4.320 -0.049 0.000 0.246 136 A C -0.640 177.071 177.584 0.212 0.000 1.078 136 A CA 0.162 52.420 52.037 0.369 0.000 0.770 136 A CB 0.135 19.443 19.000 0.514 0.000 1.011 136 A HN 0.859 nan 8.150 nan 0.000 0.494 137 K N 1.962 122.477 120.400 0.193 0.000 2.597 137 K HA 0.597 4.888 4.320 -0.049 0.000 0.282 137 K C -3.543 173.156 176.600 0.165 0.000 0.975 137 K CA -1.677 54.688 56.287 0.130 0.000 0.867 137 K CB 1.861 34.419 32.500 0.096 0.000 1.465 137 K HN 0.385 nan 8.250 nan 0.000 0.417 138 P HA 0.392 nan 4.420 nan 0.000 0.282 138 P C -0.434 176.941 177.300 0.126 0.000 1.287 138 P CA -0.119 63.048 63.100 0.112 0.000 0.792 138 P CB 1.379 33.076 31.700 -0.006 0.000 1.163 139 G N -2.179 106.708 108.800 0.145 0.000 2.975 139 G HA2 0.460 4.391 3.960 -0.049 0.000 0.291 139 G HA3 0.460 4.391 3.960 -0.049 0.000 0.291 139 G C 0.633 175.530 174.900 -0.004 0.000 1.334 139 G CA -0.033 45.023 45.100 -0.075 0.000 0.843 139 G HN 0.366 nan 8.290 nan 0.000 0.548 140 A N -0.223 122.568 122.820 -0.049 0.000 1.940 140 A HA -0.023 4.267 4.320 -0.049 0.000 0.219 140 A C 1.671 179.259 177.584 0.006 0.000 1.176 140 A CA 2.524 54.546 52.037 -0.025 0.000 0.631 140 A CB -0.417 18.561 19.000 -0.037 0.000 0.814 140 A HN 0.661 nan 8.150 nan 0.000 0.446 141 D N -1.276 119.158 120.400 0.057 0.000 2.368 141 D HA 0.058 4.669 4.640 -0.049 0.000 0.218 141 D C -0.177 176.124 176.300 0.001 0.000 1.112 141 D CA 0.189 54.211 54.000 0.038 0.000 0.834 141 D CB -0.848 39.993 40.800 0.069 0.000 0.953 141 D HN 0.154 nan 8.370 nan 0.000 0.505 142 T N 1.037 115.582 114.554 -0.015 0.000 2.884 142 T HA 0.315 4.636 4.350 -0.049 0.000 0.298 142 T C 0.626 175.264 174.700 -0.103 0.000 0.998 142 T CA -0.442 61.580 62.100 -0.130 0.000 1.124 142 T CB 1.224 69.993 68.868 -0.165 0.000 0.931 142 T HN 0.282 nan 8.240 nan 0.000 0.531 143 S N 2.175 117.809 115.700 -0.111 0.000 2.624 143 S HA 0.489 4.930 4.470 -0.049 0.000 0.263 143 S C 1.836 176.403 174.600 -0.055 0.000 1.287 143 S CA -0.434 57.735 58.200 -0.052 0.000 0.990 143 S CB 0.723 63.923 63.200 0.001 0.000 0.950 143 S HN 0.769 nan 8.310 nan 0.000 0.561 144 A N 1.069 123.871 122.820 -0.030 0.000 1.917 144 A HA -0.145 4.146 4.320 -0.049 0.000 0.219 144 A C 1.981 179.550 177.584 -0.024 0.000 1.182 144 A CA 2.128 54.149 52.037 -0.028 0.000 0.633 144 A CB -1.283 17.703 19.000 -0.023 0.000 0.819 144 A HN 0.922 nan 8.150 nan 0.000 0.448 145 E N -0.450 119.740 120.200 -0.016 0.000 2.072 145 E HA 0.013 4.334 4.350 -0.049 0.000 0.191 145 E C 2.148 178.760 176.600 0.021 0.000 0.985 145 E CA 1.032 57.422 56.400 -0.016 0.000 0.801 145 E CB -0.674 29.004 29.700 -0.037 0.000 0.750 145 E HN 0.545 nan 8.360 nan 0.000 0.452 146 G N 0.869 109.669 108.800 -0.001 0.000 2.418 146 G HA2 -0.305 3.626 3.960 -0.049 0.000 0.217 146 G HA3 -0.305 3.626 3.960 -0.049 0.000 0.217 146 G C 1.497 176.350 174.900 -0.078 0.000 1.158 146 G CA 0.766 45.806 45.100 -0.100 0.000 0.771 146 G HN 0.126 nan 8.290 nan 0.000 0.545 147 R N -0.170 120.286 120.500 -0.073 0.000 2.096 147 R HA 0.090 4.401 4.340 -0.049 0.000 0.235 147 R C 2.548 178.867 176.300 0.033 0.000 1.127 147 R CA 0.958 57.039 56.100 -0.031 0.000 0.968 147 R CB -0.382 29.898 30.300 -0.034 0.000 0.861 147 R HN 0.366 nan 8.270 nan 0.000 0.440 148 I N 0.904 121.505 120.570 0.051 0.000 2.179 148 I HA -0.310 3.831 4.170 -0.049 0.000 0.242 148 I C 2.184 178.436 176.117 0.224 0.000 1.088 148 I CA 1.427 62.794 61.300 0.113 0.000 1.357 148 I CB -0.234 37.802 38.000 0.061 0.000 1.051 148 I HN 0.146 nan 8.210 nan 0.000 0.409 149 L N -0.363 120.974 121.223 0.191 0.000 2.046 149 L HA -0.224 4.087 4.340 -0.049 0.000 0.208 149 L C 2.432 179.490 176.870 0.313 0.000 1.077 149 L CA 0.784 55.781 54.840 0.262 0.000 0.747 149 L CB -0.503 41.708 42.059 0.253 0.000 0.896 149 L HN 0.272 nan 8.230 nan 0.000 0.432 150 L N -0.056 121.307 121.223 0.234 0.000 2.141 150 L HA -0.165 4.145 4.340 -0.049 0.000 0.209 150 L C 2.428 179.369 176.870 0.117 0.000 1.094 150 L CA 1.622 56.551 54.840 0.148 0.000 0.763 150 L CB -1.059 41.025 42.059 0.041 0.000 0.908 150 L HN 0.325 nan 8.230 nan 0.000 0.437 151 E N -0.978 119.262 120.200 0.067 0.000 2.265 151 E HA -0.198 4.123 4.350 -0.049 0.000 0.196 151 E C 0.402 176.878 176.600 -0.208 0.000 0.996 151 E CA 0.900 57.250 56.400 -0.082 0.000 0.832 151 E CB -0.040 29.563 29.700 -0.161 0.000 0.756 151 E HN 0.624 nan 8.360 nan 0.000 0.491 152 H N -1.403 117.742 119.070 0.125 0.000 2.490 152 H HA 0.359 4.885 4.556 -0.050 0.000 0.285 152 H C 0.932 176.376 175.328 0.194 0.000 1.127 152 H CA 0.161 56.294 56.048 0.142 0.000 0.993 152 H CB 0.610 30.440 29.762 0.113 0.000 1.653 152 H HN 0.109 nan 8.280 nan 0.000 0.557 153 A N 0.190 123.184 122.820 0.290 0.000 1.883 153 A HA -0.261 4.030 4.320 -0.049 0.000 0.217 153 A C 2.123 179.889 177.584 0.304 0.000 1.186 153 A CA 1.809 54.062 52.037 0.360 0.000 0.624 153 A CB -0.585 18.650 19.000 0.392 0.000 0.822 153 A HN 0.698 nan 8.150 nan 0.000 0.444 154 H N -0.644 118.526 119.070 0.168 0.000 2.319 154 H HA -0.162 4.364 4.556 -0.049 0.000 0.299 154 H C 2.085 177.478 175.328 0.108 0.000 1.092 154 H CA 1.988 58.104 56.048 0.112 0.000 1.302 154 H CB -0.208 29.602 29.762 0.081 0.000 1.373 154 H HN 0.349 nan 8.280 nan 0.000 0.497 155 L N 0.757 122.029 121.223 0.082 0.000 2.042 155 L HA -0.193 4.118 4.340 -0.049 0.000 0.210 155 L C 2.250 179.132 176.870 0.021 0.000 1.076 155 L CA 1.292 56.151 54.840 0.033 0.000 0.749 155 L CB -0.671 41.480 42.059 0.152 0.000 0.893 155 L HN 0.201 nan 8.230 nan 0.000 0.432 156 L N -1.001 120.290 121.223 0.114 0.000 2.217 156 L HA -0.102 4.209 4.340 -0.049 0.000 0.211 156 L C 2.526 179.419 176.870 0.038 0.000 1.107 156 L CA 1.401 56.325 54.840 0.141 0.000 0.783 156 L CB -0.961 41.282 42.059 0.307 0.000 0.919 156 L HN 0.389 nan 8.230 nan 0.000 0.442 157 Q N -1.291 118.499 119.800 -0.016 0.000 2.049 157 Q HA -0.117 4.194 4.340 -0.049 0.000 0.198 157 Q C 2.302 178.220 176.000 -0.136 0.000 0.971 157 Q CA 1.321 57.053 55.803 -0.117 0.000 0.833 157 Q CB -0.180 28.485 28.738 -0.122 0.000 0.896 157 Q HN 0.308 nan 8.270 nan 0.000 0.434 158 V N 1.164 120.965 119.914 -0.188 0.000 2.343 158 V HA -0.285 3.806 4.120 -0.049 0.000 0.247 158 V C 2.272 178.317 176.094 -0.082 0.000 1.051 158 V CA 1.845 64.045 62.300 -0.168 0.000 1.036 158 V CB -0.998 30.679 31.823 -0.244 0.000 0.654 158 V HN 0.406 nan 8.190 nan 0.000 0.451 159 A N 0.454 123.244 122.820 -0.050 0.000 2.024 159 A HA -0.159 4.132 4.320 -0.049 0.000 0.220 159 A C 2.213 179.808 177.584 0.019 0.000 1.164 159 A CA 2.090 54.128 52.037 0.002 0.000 0.643 159 A CB -0.429 18.592 19.000 0.036 0.000 0.806 159 A HN 0.721 nan 8.150 nan 0.000 0.451 160 S N -1.819 113.875 115.700 -0.010 0.000 2.602 160 S HA 0.210 4.651 4.470 -0.049 0.000 0.240 160 S C 1.317 175.891 174.600 -0.044 0.000 0.992 160 S CA 0.258 58.454 58.200 -0.007 0.000 0.971 160 S CB -0.079 63.088 63.200 -0.055 0.000 0.855 160 S HN 0.563 nan 8.310 nan 0.000 0.481 161 R N 2.070 122.537 120.500 -0.055 0.000 2.119 161 R HA -0.130 4.180 4.340 -0.049 0.000 0.246 161 R C 0.598 176.860 176.300 -0.062 0.000 1.146 161 R CA 2.228 58.286 56.100 -0.069 0.000 0.962 161 R CB -0.240 30.024 30.300 -0.060 0.000 0.863 161 R HN 0.423 nan 8.270 nan 0.000 0.442 162 D N -1.197 119.176 120.400 -0.044 0.000 2.369 162 D HA 0.183 4.794 4.640 -0.049 0.000 0.211 162 D C 0.074 176.336 176.300 -0.064 0.000 1.077 162 D CA 0.828 54.791 54.000 -0.061 0.000 0.842 162 D CB 1.223 41.987 40.800 -0.059 0.000 0.947 162 D HN 0.439 nan 8.370 nan 0.000 0.509 163 G N 1.086 109.892 108.800 0.010 0.000 2.351 163 G HA2 0.283 4.213 3.960 -0.049 0.000 0.296 163 G HA3 0.283 4.213 3.960 -0.049 0.000 0.296 163 G C -2.076 173.020 174.900 0.327 0.000 1.685 163 G CA -0.882 44.310 45.100 0.153 0.000 0.936 163 G HN 0.026 nan 8.290 nan 0.000 0.714 164 I N 1.215 121.957 120.570 0.287 0.000 2.498 164 I HA 0.866 5.006 4.170 -0.049 0.000 0.290 164 I C -1.285 174.787 176.117 -0.076 0.000 1.032 164 I CA -1.688 59.676 61.300 0.106 0.000 1.073 164 I CB 1.729 39.679 38.000 -0.084 0.000 1.251 164 I HN 0.678 nan 8.210 nan 0.000 0.426 165 L N 8.007 128.965 121.223 -0.442 0.000 2.372 165 L HA 0.730 5.041 4.340 -0.049 0.000 0.274 165 L C -0.678 176.046 176.870 -0.243 0.000 0.988 165 L CA 0.054 54.520 54.840 -0.624 0.000 0.833 165 L CB 1.671 42.861 42.059 -1.449 0.000 1.236 165 L HN 0.788 nan 8.230 nan 0.000 0.410 166 T N 1.181 115.690 114.554 -0.075 0.000 2.794 166 T HA 0.496 4.817 4.350 -0.049 0.000 0.280 166 T C -0.301 174.471 174.700 0.120 0.000 0.987 166 T CA -0.530 61.626 62.100 0.093 0.000 0.993 166 T CB 0.794 69.762 68.868 0.167 0.000 0.939 166 T HN 0.665 nan 8.240 nan 0.000 0.449 167 C N 4.303 123.672 119.300 0.115 0.000 2.176 167 C HA 0.520 4.951 4.460 -0.049 0.000 0.329 167 C C 0.325 175.364 174.990 0.081 0.000 1.113 167 C CA -0.566 58.493 59.018 0.069 0.000 1.562 167 C CB -2.086 25.644 27.740 -0.018 0.000 2.040 167 C HN 0.933 nan 8.230 nan 0.000 0.460 168 H N 0.691 119.749 119.070 -0.021 0.000 2.570 168 H HA 0.613 5.139 4.556 -0.051 0.000 0.342 168 H C 0.005 175.308 175.328 -0.042 0.000 1.245 168 H CA -0.220 55.829 56.048 0.003 0.000 1.318 168 H CB 0.894 30.671 29.762 0.025 0.000 1.694 168 H HN 0.588 nan 8.280 nan 0.000 0.592 169 E N 0.241 120.488 120.200 0.079 0.000 2.314 169 E HA 0.155 4.476 4.350 -0.049 0.000 0.272 169 E C -1.217 175.385 176.600 0.003 0.000 0.884 169 E CA -0.852 55.530 56.400 -0.030 0.000 0.753 169 E CB 2.655 32.294 29.700 -0.101 0.000 1.213 169 E HN 0.423 nan 8.360 nan 0.000 0.432 170 D N 2.764 123.144 120.400 -0.033 0.000 2.454 170 D HA 0.093 4.704 4.640 -0.049 0.000 0.225 170 D C 0.595 176.864 176.300 -0.052 0.000 1.081 170 D CA -0.300 53.715 54.000 0.025 0.000 0.864 170 D CB 1.673 42.566 40.800 0.155 0.000 1.040 170 D HN 0.214 nan 8.370 nan 0.000 0.517 171 V N 4.744 124.591 119.914 -0.112 0.000 2.469 171 V HA -0.117 3.974 4.120 -0.049 0.000 0.251 171 V C 1.205 177.246 176.094 -0.087 0.000 1.064 171 V CA 1.445 63.628 62.300 -0.194 0.000 1.066 171 V CB -0.086 31.426 31.823 -0.518 0.000 0.667 171 V HN 0.460 nan 8.190 nan 0.000 0.461 175 D N 1.599 121.993 120.400 -0.010 0.000 2.277 175 D HA 0.567 5.178 4.640 -0.049 0.000 0.250 175 D C -0.161 176.180 176.300 0.069 0.000 1.032 175 D CA 0.049 54.075 54.000 0.043 0.000 0.947 175 D CB 1.761 42.594 40.800 0.056 0.000 1.159 175 D HN 0.033 nan 8.370 nan 0.000 0.460 176 T N -0.254 114.374 114.554 0.123 0.000 2.940 176 T HA 0.653 4.974 4.350 -0.049 0.000 0.288 176 T C -1.275 173.561 174.700 0.227 0.000 1.033 176 T CA -0.419 61.754 62.100 0.120 0.000 1.033 176 T CB 0.511 69.473 68.868 0.157 0.000 1.079 176 T HN 0.397 nan 8.240 nan 0.000 0.496 177 Y N 0.031 120.319 120.300 -0.020 0.000 2.750 177 Y HA 0.688 5.208 4.550 -0.050 0.000 0.335 177 Y C -1.582 174.281 175.900 -0.061 0.000 1.252 177 Y CA -1.447 56.617 58.100 -0.060 0.000 1.064 177 Y CB 0.482 38.867 38.460 -0.126 0.000 1.321 177 Y HN 0.533 nan 8.280 nan 0.000 0.451 178 V N -1.630 118.262 119.914 -0.036 0.000 3.007 178 V HA 0.650 4.741 4.120 -0.049 0.000 0.311 178 V C -1.888 174.161 176.094 -0.075 0.000 1.120 178 V CA -1.258 60.988 62.300 -0.090 0.000 0.980 178 V CB 1.880 33.685 31.823 -0.030 0.000 1.033 178 V HN 0.836 nan 8.190 nan 0.000 0.429 179 Y N 1.929 122.215 120.300 -0.023 0.000 2.328 179 Y HA 0.734 5.256 4.550 -0.047 0.000 0.337 179 Y C 0.944 176.780 175.900 -0.106 0.000 1.008 179 Y CA 0.164 58.218 58.100 -0.077 0.000 1.129 179 Y CB 1.998 40.400 38.460 -0.098 0.000 1.185 179 Y HN 1.006 nan 8.280 nan 0.000 0.476 180 T N -0.243 114.280 114.554 -0.051 0.000 2.906 180 T HA 0.760 5.081 4.350 -0.049 0.000 0.295 180 T C -1.219 173.271 174.700 -0.350 0.000 1.075 180 T CA -0.906 61.218 62.100 0.040 0.000 1.005 180 T CB 1.410 70.442 68.868 0.272 0.000 1.136 180 T HN 0.231 nan 8.240 nan 0.000 0.498 181 F N 0.357 120.355 119.950 0.081 0.000 2.536 181 F HA 0.618 5.115 4.527 -0.050 0.000 0.322 181 F C 0.273 176.081 175.800 0.014 0.000 1.144 181 F CA -0.635 57.293 58.000 -0.121 0.000 0.924 181 F CB 2.142 41.035 39.000 -0.178 0.000 1.181 181 F HN 0.655 nan 8.300 nan 0.000 0.438 182 E N 3.482 123.768 120.200 0.144 0.000 2.383 182 E HA 0.312 4.633 4.350 -0.049 0.000 0.275 182 E C -2.574 174.126 176.600 0.166 0.000 0.918 182 E CA -2.240 54.281 56.400 0.201 0.000 0.764 182 E CB 2.779 32.693 29.700 0.357 0.000 1.252 182 E HN 0.175 nan 8.360 nan 0.000 0.449 183 P HA 0.025 nan 4.420 nan 0.000 0.226 183 P C -0.964 176.414 177.300 0.131 0.000 1.783 183 P CA 0.214 63.372 63.100 0.096 0.000 0.980 183 P CB -0.263 31.463 31.700 0.043 0.000 1.967 184 S N -1.380 114.456 115.700 0.228 0.000 2.656 184 S HA 0.521 4.962 4.470 -0.049 0.000 0.273 184 S C 1.237 176.030 174.600 0.323 0.000 1.168 184 S CA -0.313 58.020 58.200 0.223 0.000 0.817 184 S CB 1.015 64.321 63.200 0.177 0.000 1.146 184 S HN 0.092 nan 8.310 nan 0.000 0.475 185 Q N -0.317 119.607 119.800 0.207 0.000 2.187 185 Q HA 0.652 4.963 4.340 -0.049 0.000 0.199 185 Q C 0.966 177.080 176.000 0.189 0.000 0.957 185 Q CA 1.255 57.183 55.803 0.208 0.000 0.857 185 Q CB -0.616 28.185 28.738 0.106 0.000 0.929 185 Q HN 1.736 nan 8.270 nan 0.000 0.453 186 A N -0.209 122.584 122.820 -0.046 0.000 2.469 186 A HA 0.734 5.025 4.320 -0.049 0.000 0.299 186 A C -2.913 174.165 177.584 -0.843 0.000 1.098 186 A CA -1.967 49.802 52.037 -0.446 0.000 0.737 186 A CB 1.249 20.123 19.000 -0.209 0.000 1.312 186 A HN 0.158 nan 8.150 nan 0.000 0.414 187 P HA 0.374 nan 4.420 nan 0.000 0.269 187 P C 0.343 177.339 177.300 -0.506 0.000 1.209 187 P CA 0.460 63.066 63.100 -0.823 0.000 0.776 187 P CB 0.947 32.306 31.700 -0.568 0.000 0.876 188 G N 0.367 108.924 108.800 -0.406 0.000 3.217 188 G HA2 0.490 4.421 3.960 -0.049 0.000 0.213 188 G HA3 0.490 4.421 3.960 -0.049 0.000 0.213 188 G C 1.163 175.828 174.900 -0.391 0.000 1.294 188 G CA -0.160 44.747 45.100 -0.322 0.000 0.987 188 G HN 0.361 nan 8.290 nan 0.000 0.584 189 R N -1.253 119.193 120.500 -0.090 0.000 2.103 189 R HA -0.111 4.200 4.340 -0.049 0.000 0.242 189 R C 2.315 178.648 176.300 0.055 0.000 1.142 189 R CA 2.425 58.539 56.100 0.024 0.000 0.960 189 R CB -1.667 28.676 30.300 0.072 0.000 0.858 189 R HN 0.635 nan 8.270 nan 0.000 0.439 190 F N 1.672 121.601 119.950 -0.035 0.000 2.065 190 F HA -0.224 4.273 4.527 -0.049 0.000 0.298 190 F C 2.596 178.416 175.800 0.035 0.000 1.112 190 F CA 2.259 60.271 58.000 0.021 0.000 1.212 190 F CB -0.444 38.584 39.000 0.046 0.000 0.975 190 F HN 0.249 nan 8.300 nan 0.000 0.476 191 S N -0.684 114.995 115.700 -0.034 0.000 2.356 191 S HA -0.233 4.208 4.470 -0.049 0.000 0.223 191 S C 1.754 176.318 174.600 -0.061 0.000 1.032 191 S CA 1.614 59.755 58.200 -0.098 0.000 1.005 191 S CB -0.876 62.300 63.200 -0.041 0.000 0.867 191 S HN 0.620 nan 8.310 nan 0.000 0.449 192 H N 1.156 120.207 119.070 -0.031 0.000 2.387 192 H HA -0.053 4.474 4.556 -0.049 0.000 0.299 192 H C 2.697 178.000 175.328 -0.041 0.000 1.090 192 H CA 1.226 57.254 56.048 -0.032 0.000 1.332 192 H CB -0.105 29.646 29.762 -0.018 0.000 1.386 192 H HN 0.493 nan 8.280 nan 0.000 0.516 193 S N 1.106 116.838 115.700 0.053 0.000 2.356 193 S HA -0.144 4.297 4.470 -0.049 0.000 0.223 193 S C 2.110 176.696 174.600 -0.023 0.000 1.032 193 S CA 0.931 59.138 58.200 0.011 0.000 1.005 193 S CB -0.633 62.564 63.200 -0.004 0.000 0.867 193 S HN 0.316 nan 8.310 nan 0.000 0.449 194 L N 1.690 122.848 121.223 -0.108 0.000 2.056 194 L HA -0.082 4.229 4.340 -0.049 0.000 0.207 194 L C 3.042 179.895 176.870 -0.029 0.000 1.078 194 L CA 1.743 56.521 54.840 -0.103 0.000 0.749 194 L CB -0.559 41.359 42.059 -0.235 0.000 0.901 194 L HN 0.454 nan 8.230 nan 0.000 0.433 195 R N -0.280 120.215 120.500 -0.009 0.000 2.090 195 R HA -0.113 4.198 4.340 -0.049 0.000 0.228 195 R C 1.583 177.909 176.300 0.045 0.000 1.110 195 R CA 1.522 57.640 56.100 0.030 0.000 0.973 195 R CB -0.914 29.416 30.300 0.049 0.000 0.869 195 R HN 0.159 nan 8.270 nan 0.000 0.440 196 D N 1.161 121.584 120.400 0.038 0.000 2.117 196 D HA -0.095 4.516 4.640 -0.049 0.000 0.197 196 D C 1.952 178.275 176.300 0.040 0.000 0.987 196 D CA 2.016 56.034 54.000 0.029 0.000 0.829 196 D CB -0.515 40.298 40.800 0.022 0.000 0.961 196 D HN 0.396 nan 8.370 nan 0.000 0.460 197 A N 0.700 123.551 122.820 0.052 0.000 1.892 197 A HA -0.181 4.110 4.320 -0.049 0.000 0.218 197 A C 2.388 180.066 177.584 0.158 0.000 1.188 197 A CA 1.223 53.315 52.037 0.091 0.000 0.631 197 A CB -0.888 18.162 19.000 0.084 0.000 0.822 197 A HN 0.249 nan 8.150 nan 0.000 0.447 198 L N -0.869 120.437 121.223 0.138 0.000 2.093 198 L HA -0.084 4.227 4.340 -0.049 0.000 0.208 198 L C 2.735 179.725 176.870 0.200 0.000 1.085 198 L CA 0.881 55.842 54.840 0.203 0.000 0.755 198 L CB -0.737 41.425 42.059 0.172 0.000 0.904 198 L HN 0.497 nan 8.230 nan 0.000 0.435 199 G N -0.916 107.953 108.800 0.116 0.000 2.498 199 G HA2 -0.202 3.729 3.960 -0.049 0.000 0.219 199 G HA3 -0.202 3.729 3.960 -0.049 0.000 0.219 199 G C 1.479 176.361 174.900 -0.030 0.000 1.119 199 G CA 0.145 45.283 45.100 0.062 0.000 0.766 199 G HN 0.294 nan 8.290 nan 0.000 0.552 200 Q N -0.493 119.259 119.800 -0.080 0.000 2.230 200 Q HA -0.017 4.294 4.340 -0.049 0.000 0.202 200 Q C 1.747 177.430 176.000 -0.528 0.000 0.963 200 Q CA 0.917 56.550 55.803 -0.283 0.000 0.866 200 Q CB -0.179 28.350 28.738 -0.349 0.000 0.931 200 Q HN 0.734 nan 8.270 nan 0.000 0.452 201 Y N -1.543 118.534 120.300 -0.371 0.000 2.441 201 Y HA 0.124 4.645 4.550 -0.048 0.000 0.288 201 Y C 0.483 175.830 175.900 -0.923 0.000 1.118 201 Y CA 0.041 57.672 58.100 -0.781 0.000 1.215 201 Y CB 0.612 38.347 38.460 -1.208 0.000 1.118 201 Y HN -0.102 nan 8.280 nan 0.000 0.547 202 F N -1.007 119.016 119.950 0.123 0.000 2.629 202 F HA 0.555 5.054 4.527 -0.047 0.000 0.316 202 F C -2.649 173.175 175.800 0.040 0.000 1.081 202 F CA -3.480 54.560 58.000 0.067 0.000 0.954 202 F CB 0.355 39.393 39.000 0.063 0.000 1.337 202 F HN -0.367 nan 8.300 nan 0.000 0.474 203 P HA 0.160 nan 4.420 nan 0.000 0.271 203 P C -0.488 176.893 177.300 0.136 0.000 1.218 203 P CA -0.132 63.048 63.100 0.133 0.000 0.780 203 P CB 0.423 32.179 31.700 0.095 0.000 0.901 204 I N 1.250 121.874 120.570 0.090 0.000 2.575 204 I HA 0.185 4.326 4.170 -0.049 0.000 0.285 204 I C 1.044 177.196 176.117 0.059 0.000 1.085 204 I CA -1.026 60.324 61.300 0.083 0.000 1.403 204 I CB 0.072 38.102 38.000 0.050 0.000 1.409 204 I HN 0.386 nan 8.210 nan 0.000 0.557 205 A N 5.448 128.309 122.820 0.068 0.000 2.520 205 A HA 0.467 4.758 4.320 -0.049 0.000 0.245 205 A C 0.642 178.206 177.584 -0.033 0.000 1.072 205 A CA -0.227 51.814 52.037 0.006 0.000 0.761 205 A CB -0.059 18.914 19.000 -0.045 0.000 1.004 205 A HN 0.908 nan 8.150 nan 0.000 0.499 206 A N 3.047 125.842 122.820 -0.042 0.000 2.425 206 A HA 0.425 4.716 4.320 -0.049 0.000 0.242 206 A C 0.050 177.592 177.584 -0.070 0.000 1.077 206 A CA -0.417 51.593 52.037 -0.045 0.000 0.781 206 A CB -0.051 18.928 19.000 -0.036 0.000 1.020 206 A HN 0.833 nan 8.150 nan 0.000 0.494 207 D N 0.221 120.585 120.400 -0.059 0.000 2.493 207 D HA 0.453 5.064 4.640 -0.049 0.000 0.240 207 D C 0.714 176.972 176.300 -0.071 0.000 1.142 207 D CA 2.138 56.099 54.000 -0.066 0.000 0.872 207 D CB 0.703 41.474 40.800 -0.048 0.000 1.173 207 D HN 0.997 nan 8.370 nan 0.000 0.467 208 G N 1.536 110.284 108.800 -0.088 0.000 2.345 208 G HA2 0.140 4.071 3.960 -0.049 0.000 0.285 208 G HA3 0.140 4.071 3.960 -0.049 0.000 0.285 208 G C -1.673 173.160 174.900 -0.112 0.000 1.297 208 G CA -0.915 44.135 45.100 -0.085 0.000 0.875 208 G HN 0.329 nan 8.290 nan 0.000 0.506 209 D N 0.180 120.520 120.400 -0.101 0.000 2.313 209 D HA 0.527 5.137 4.640 -0.049 0.000 0.239 209 D C -0.109 176.103 176.300 -0.147 0.000 1.142 209 D CA 0.119 54.052 54.000 -0.112 0.000 0.847 209 D CB 1.798 42.557 40.800 -0.068 0.000 1.082 209 D HN 0.292 nan 8.370 nan 0.000 0.480 210 V N 3.518 123.303 119.914 -0.215 0.000 2.384 210 V HA 0.162 4.252 4.120 -0.049 0.000 0.287 210 V C -0.268 175.740 176.094 -0.142 0.000 1.020 210 V CA -0.824 61.322 62.300 -0.256 0.000 0.850 210 V CB 1.561 33.039 31.823 -0.575 0.000 0.987 210 V HN 0.583 nan 8.190 nan 0.000 0.436 211 D N 4.119 124.484 120.400 -0.058 0.000 2.701 211 D HA -0.227 4.384 4.640 -0.049 0.000 0.235 211 D C 0.993 177.289 176.300 -0.007 0.000 1.155 211 D CA 1.306 55.310 54.000 0.006 0.000 0.649 211 D CB -1.024 39.823 40.800 0.078 0.000 1.050 211 D HN 0.865 nan 8.370 nan 0.000 0.425 212 N N -2.004 116.678 118.700 -0.030 0.000 2.782 212 N HA -0.228 4.483 4.740 -0.049 0.000 0.251 212 N C -0.938 174.537 175.510 -0.058 0.000 1.101 212 N CA 1.257 54.293 53.050 -0.024 0.000 0.764 212 N CB -1.351 37.145 38.487 0.015 0.000 1.122 212 N HN 0.471 nan 8.380 nan 0.000 0.561 213 C N 1.126 120.357 119.300 -0.115 0.000 2.417 213 C HA 0.540 4.970 4.460 -0.049 0.000 0.324 213 C C -2.051 172.850 174.990 -0.149 0.000 1.240 213 C CA -1.120 57.796 59.018 -0.170 0.000 1.632 213 C CB 1.750 29.332 27.740 -0.264 0.000 2.241 213 C HN 0.195 nan 8.230 nan 0.000 0.499 214 P HA 0.140 nan 4.420 nan 0.000 0.281 214 P C -0.525 176.704 177.300 -0.118 0.000 1.286 214 P CA 0.276 63.323 63.100 -0.087 0.000 0.772 214 P CB 0.966 32.647 31.700 -0.031 0.000 0.862 215 V N 6.071 125.890 119.914 -0.159 0.000 2.385 215 V HA 0.376 4.467 4.120 -0.049 0.000 0.269 215 V C -0.252 175.784 176.094 -0.096 0.000 1.043 215 V CA -0.393 61.806 62.300 -0.168 0.000 0.906 215 V CB 0.218 31.878 31.823 -0.271 0.000 0.995 215 V HN 0.338 nan 8.190 nan 0.000 0.467 216 R N 4.324 124.789 120.500 -0.059 0.000 2.409 216 R HA 0.554 4.864 4.340 -0.049 0.000 0.313 216 R C 0.242 176.525 176.300 -0.028 0.000 0.953 216 R CA -0.165 55.912 56.100 -0.038 0.000 0.849 216 R CB 1.212 31.498 30.300 -0.023 0.000 1.171 216 R HN 0.885 nan 8.270 nan 0.000 0.458 217 S N 1.947 117.627 115.700 -0.034 0.000 3.628 217 S HA -0.181 4.260 4.470 -0.049 0.000 0.373 217 S C 1.001 175.595 174.600 -0.010 0.000 0.968 217 S CA 1.086 59.265 58.200 -0.036 0.000 1.215 217 S CB -1.462 61.702 63.200 -0.059 0.000 0.912 217 S HN 1.150 nan 8.310 nan 0.000 0.495 218 G N -1.822 106.976 108.800 -0.003 0.000 2.168 218 G HA2 -0.264 3.667 3.960 -0.049 0.000 0.263 218 G HA3 -0.264 3.667 3.960 -0.049 0.000 0.263 218 G C 0.060 174.991 174.900 0.052 0.000 0.977 218 G CA 0.192 45.313 45.100 0.036 0.000 0.659 218 G HN 1.438 nan 8.290 nan 0.000 0.533 219 V N 0.843 120.769 119.914 0.019 0.000 2.638 219 V HA 0.610 4.701 4.120 -0.049 0.000 0.306 219 V C 0.202 176.278 176.094 -0.029 0.000 1.052 219 V CA -0.885 61.425 62.300 0.018 0.000 0.885 219 V CB 2.049 33.906 31.823 0.057 0.000 0.999 219 V HN 0.262 nan 8.190 nan 0.000 0.424 220 I N 5.011 125.520 120.570 -0.102 0.000 2.312 220 I HA 0.399 4.540 4.170 -0.049 0.000 0.290 220 I C -0.923 175.194 176.117 0.001 0.000 1.008 220 I CA -0.238 60.983 61.300 -0.133 0.000 1.226 220 I CB 1.073 38.817 38.000 -0.426 0.000 1.371 220 I HN 0.511 nan 8.210 nan 0.000 0.468 221 F N 6.962 126.842 119.950 -0.117 0.000 2.427 221 F HA 0.410 4.908 4.527 -0.048 0.000 0.346 221 F C 0.655 176.366 175.800 -0.149 0.000 1.120 221 F CA -0.742 57.174 58.000 -0.140 0.000 1.033 221 F CB 0.660 39.628 39.000 -0.054 0.000 1.126 221 F HN 0.470 nan 8.300 nan 0.000 0.462 222 N N 3.501 121.636 118.700 -0.942 0.000 2.705 222 N HA -0.317 4.394 4.740 -0.049 0.000 0.255 222 N C -1.088 174.261 175.510 -0.268 0.000 1.008 222 N CA 0.938 53.557 53.050 -0.718 0.000 0.742 222 N CB -1.745 36.417 38.487 -0.540 0.000 0.906 222 N HN 0.763 nan 8.380 nan 0.000 0.541 223 H N -0.089 118.704 119.070 -0.461 0.000 2.685 223 H HA 0.444 4.970 4.556 -0.050 0.000 0.286 223 H C -0.654 174.637 175.328 -0.060 0.000 1.102 223 H CA -0.460 55.531 56.048 -0.095 0.000 1.254 223 H CB -0.082 29.689 29.762 0.016 0.000 1.397 223 H HN 0.072 nan 8.280 nan 0.000 0.473 224 F N 4.440 124.265 119.950 -0.209 0.000 2.394 224 F HA 0.258 4.755 4.527 -0.050 0.000 0.340 224 F C 0.374 176.009 175.800 -0.275 0.000 1.105 224 F CA -0.151 57.788 58.000 -0.102 0.000 1.124 224 F CB 1.128 40.116 39.000 -0.020 0.000 1.145 224 F HN 0.719 nan 8.300 nan 0.000 0.505 225 D N -1.376 119.036 120.400 0.020 0.000 3.225 225 D HA 0.197 4.808 4.640 -0.049 0.000 0.294 225 D C 0.198 176.521 176.300 0.038 0.000 1.306 225 D CA -0.316 53.690 54.000 0.011 0.000 1.019 225 D CB 0.068 40.873 40.800 0.009 0.000 1.344 225 D HN 0.290 nan 8.370 nan 0.000 0.615 226 T N -2.138 112.415 114.554 -0.002 0.000 3.251 226 T HA 0.334 4.655 4.350 -0.049 0.000 0.259 226 T C 0.466 175.177 174.700 0.018 0.000 0.998 226 T CA -0.043 61.991 62.100 -0.109 0.000 0.905 226 T CB -1.121 67.544 68.868 -0.337 0.000 1.067 226 T HN 0.527 nan 8.240 nan 0.000 0.569 227 S N 0.358 116.075 115.700 0.028 0.000 2.584 227 S HA 0.307 4.748 4.470 -0.049 0.000 0.270 227 S C 0.828 175.389 174.600 -0.064 0.000 1.346 227 S CA -0.807 57.398 58.200 0.009 0.000 1.018 227 S CB 0.268 63.395 63.200 -0.122 0.000 0.899 227 S HN 0.232 nan 8.310 nan 0.000 0.542 228 F N 2.468 122.102 119.950 -0.526 0.000 2.095 228 F HA -0.148 4.350 4.527 -0.049 0.000 0.298 228 F C 2.595 178.142 175.800 -0.422 0.000 1.104 228 F CA 2.290 59.737 58.000 -0.923 0.000 1.232 228 F CB -0.471 37.824 39.000 -1.175 0.000 0.987 228 F HN 0.862 nan 8.300 nan 0.000 0.475 229 E N -0.373 119.565 120.200 -0.437 0.000 2.106 229 E HA -0.152 4.169 4.350 -0.049 0.000 0.192 229 E C 2.167 178.383 176.600 -0.641 0.000 0.984 229 E CA 1.508 57.609 56.400 -0.497 0.000 0.806 229 E CB -1.095 28.420 29.700 -0.309 0.000 0.750 229 E HN 0.391 nan 8.360 nan 0.000 0.458 230 S N 0.883 116.286 115.700 -0.496 0.000 2.356 230 S HA -0.110 4.331 4.470 -0.049 0.000 0.223 230 S C 1.510 176.010 174.600 -0.168 0.000 1.032 230 S CA 1.341 59.312 58.200 -0.382 0.000 1.005 230 S CB -0.632 62.538 63.200 -0.049 0.000 0.867 230 S HN 0.427 nan 8.310 nan 0.000 0.449 231 F N 2.399 122.180 119.950 -0.281 0.000 2.069 231 F HA -0.114 4.386 4.527 -0.045 0.000 0.298 231 F C 1.805 177.430 175.800 -0.292 0.000 1.113 231 F CA 1.435 59.298 58.000 -0.228 0.000 1.214 231 F CB -0.495 38.385 39.000 -0.200 0.000 0.978 231 F HN 0.093 nan 8.300 nan 0.000 0.474 232 L N -0.518 120.304 121.223 -0.669 0.000 2.141 232 L HA -0.175 4.136 4.340 -0.049 0.000 0.209 232 L C 2.345 178.915 176.870 -0.501 0.000 1.094 232 L CA 0.761 55.178 54.840 -0.705 0.000 0.763 232 L CB -0.701 40.974 42.059 -0.639 0.000 0.908 232 L HN 0.089 nan 8.230 nan 0.000 0.437 233 V N -0.301 119.340 119.914 -0.455 0.000 2.358 233 V HA -0.203 3.888 4.120 -0.049 0.000 0.246 233 V C 2.596 178.574 176.094 -0.194 0.000 1.047 233 V CA 1.493 63.601 62.300 -0.320 0.000 1.035 233 V CB -0.569 30.966 31.823 -0.479 0.000 0.658 233 V HN 0.424 nan 8.190 nan 0.000 0.452 234 R N 0.130 120.519 120.500 -0.185 0.000 2.148 234 R HA -0.033 4.278 4.340 -0.049 0.000 0.227 234 R C 2.246 178.393 176.300 -0.255 0.000 1.103 234 R CA 1.281 57.263 56.100 -0.197 0.000 0.983 234 R CB -0.578 29.622 30.300 -0.167 0.000 0.874 234 R HN 0.465 nan 8.270 nan 0.000 0.451 235 S N -0.584 114.875 115.700 -0.402 0.000 2.561 235 S HA 0.078 4.519 4.470 -0.049 0.000 0.225 235 S C 1.322 175.769 174.600 -0.254 0.000 0.977 235 S CA 0.892 58.854 58.200 -0.398 0.000 0.926 235 S CB 0.523 63.316 63.200 -0.678 0.000 0.769 235 S HN 0.676 nan 8.310 nan 0.000 0.533 236 G N 0.623 109.294 108.800 -0.215 0.000 2.260 236 G HA2 -0.058 3.873 3.960 -0.049 0.000 0.179 236 G HA3 -0.058 3.873 3.960 -0.049 0.000 0.179 236 G C 0.162 174.978 174.900 -0.141 0.000 1.002 236 G CA -0.360 44.650 45.100 -0.150 0.000 0.677 236 G HN 0.741 nan 8.290 nan 0.000 0.486 237 A N 0.703 123.416 122.820 -0.177 0.000 2.566 237 A HA 0.537 4.828 4.320 -0.049 0.000 0.245 237 A C 1.522 179.037 177.584 -0.116 0.000 1.056 237 A CA 1.528 53.478 52.037 -0.145 0.000 0.757 237 A CB 0.249 19.145 19.000 -0.173 0.000 0.979 237 A HN 0.820 nan 8.150 nan 0.000 0.508 238 R N 2.159 122.598 120.500 -0.101 0.000 2.083 238 R HA -0.118 4.193 4.340 -0.049 0.000 0.237 238 R C 0.599 176.824 176.300 -0.126 0.000 1.137 238 R CA 2.658 58.695 56.100 -0.105 0.000 0.951 238 R CB -0.655 29.576 30.300 -0.114 0.000 0.851 238 R HN 1.125 nan 8.270 nan 0.000 0.434 239 V N -4.441 115.373 119.914 -0.168 0.000 3.130 239 V HA 0.928 5.019 4.120 -0.049 0.000 0.310 239 V C -0.187 175.894 176.094 -0.021 0.000 1.158 239 V CA -0.640 61.528 62.300 -0.219 0.000 1.029 239 V CB 1.659 32.995 31.823 -0.812 0.000 1.057 239 V HN 0.253 nan 8.190 nan 0.000 0.436 240 G N -1.190 107.731 108.800 0.201 0.000 2.690 240 G HA2 0.682 4.613 3.960 -0.049 0.000 0.293 240 G HA3 0.682 4.613 3.960 -0.049 0.000 0.293 240 G C -1.570 173.664 174.900 0.557 0.000 1.399 240 G CA -0.258 45.034 45.100 0.320 0.000 0.890 240 G HN 1.535 nan 8.290 nan 0.000 0.485 241 C N 0.096 119.611 119.300 0.358 0.000 2.891 241 C HA 0.705 5.136 4.460 -0.049 0.000 0.342 241 C C -0.681 174.373 174.990 0.108 0.000 1.126 241 C CA -0.699 58.471 59.018 0.253 0.000 1.322 241 C CB 0.450 28.278 27.740 0.147 0.000 1.763 241 C HN 1.085 nan 8.230 nan 0.000 0.491 242 C N 6.287 125.658 119.300 0.119 0.000 2.335 242 C HA 0.745 5.176 4.460 -0.049 0.000 0.318 242 C C 0.451 175.465 174.990 0.040 0.000 1.150 242 C CA -0.183 58.853 59.018 0.030 0.000 1.466 242 C CB -0.717 26.965 27.740 -0.096 0.000 2.024 242 C HN 1.066 nan 8.230 nan 0.000 0.429 243 S N 4.763 120.456 115.700 -0.012 0.000 2.565 243 S HA 0.510 4.951 4.470 -0.049 0.000 0.276 243 S C -0.453 174.085 174.600 -0.103 0.000 1.326 243 S CA -0.182 57.979 58.200 -0.066 0.000 1.045 243 S CB 0.989 64.154 63.200 -0.057 0.000 0.918 243 S HN 0.788 nan 8.310 nan 0.000 0.505 244 E N 2.548 122.580 120.200 -0.279 0.000 2.437 244 E HA 0.217 4.538 4.350 -0.049 0.000 0.238 244 E C -0.356 176.067 176.600 -0.296 0.000 0.969 244 E CA -0.395 55.782 56.400 -0.372 0.000 0.759 244 E CB 1.339 30.467 29.700 -0.953 0.000 1.283 244 E HN 0.854 nan 8.360 nan 0.000 0.416 245 T N 0.043 114.490 114.554 -0.177 0.000 2.913 245 T HA 0.390 4.711 4.350 -0.049 0.000 0.297 245 T C -2.428 172.072 174.700 -0.332 0.000 1.029 245 T CA -1.868 60.094 62.100 -0.230 0.000 1.104 245 T CB 1.008 69.796 68.868 -0.132 0.000 0.964 245 T HN -0.007 nan 8.240 nan 0.000 0.532 246 P HA 0.289 nan 4.420 nan 0.000 0.287 246 P C 1.056 178.128 177.300 -0.380 0.000 1.294 246 P CA -0.403 62.455 63.100 -0.403 0.000 0.776 246 P CB 0.779 32.200 31.700 -0.465 0.000 0.889 247 G N 3.010 111.662 108.800 -0.247 0.000 2.509 247 G HA2 -0.207 3.724 3.960 -0.049 0.000 0.218 247 G HA3 -0.207 3.724 3.960 -0.049 0.000 0.218 247 G C 1.022 175.857 174.900 -0.109 0.000 1.124 247 G CA 0.351 45.308 45.100 -0.239 0.000 0.776 247 G HN 0.425 nan 8.290 nan 0.000 0.547 248 Q N 0.076 119.840 119.800 -0.059 0.000 2.482 248 Q HA 0.112 4.423 4.340 -0.049 0.000 0.209 248 Q C 0.723 176.718 176.000 -0.009 0.000 0.961 248 Q CA 0.508 56.328 55.803 0.029 0.000 0.945 248 Q CB 0.192 28.949 28.738 0.032 0.000 1.012 248 Q HN 0.476 nan 8.270 nan 0.000 0.515 249 Q N 0.524 120.253 119.800 -0.118 0.000 2.180 249 Q HA 0.413 4.724 4.340 -0.049 0.000 0.241 249 Q C -2.243 173.706 176.000 -0.084 0.000 0.970 249 Q CA -2.204 53.558 55.803 -0.069 0.000 0.919 249 Q CB 0.198 28.850 28.738 -0.144 0.000 1.222 249 Q HN -0.027 nan 8.270 nan 0.000 0.482 250 P HA -0.001 nan 4.420 nan 0.000 0.271 250 P C 0.676 177.902 177.300 -0.124 0.000 1.216 250 P CA -0.197 62.884 63.100 -0.031 0.000 0.771 250 P CB 0.496 32.216 31.700 0.033 0.000 0.864 251 L N 3.267 124.350 121.223 -0.235 0.000 1.990 251 L HA -0.237 4.074 4.340 -0.049 0.000 0.213 251 L C 1.508 178.299 176.870 -0.132 0.000 1.072 251 L CA 2.161 56.825 54.840 -0.293 0.000 0.755 251 L CB -0.978 40.940 42.059 -0.235 0.000 0.889 251 L HN 0.300 nan 8.230 nan 0.000 0.432 252 D N -1.052 119.299 120.400 -0.081 0.000 2.149 252 D HA -0.183 4.428 4.640 -0.049 0.000 0.198 252 D C 2.213 178.470 176.300 -0.072 0.000 0.990 252 D CA 0.948 54.902 54.000 -0.078 0.000 0.839 252 D CB -0.107 40.642 40.800 -0.085 0.000 0.948 252 D HN 0.469 nan 8.370 nan 0.000 0.460 253 Q N 0.443 120.237 119.800 -0.011 0.000 2.084 253 Q HA -0.065 4.245 4.340 -0.049 0.000 0.202 253 Q C 2.303 178.321 176.000 0.031 0.000 0.978 253 Q CA 0.900 56.721 55.803 0.029 0.000 0.844 253 Q CB -0.243 28.589 28.738 0.157 0.000 0.898 253 Q HN 0.384 nan 8.270 nan 0.000 0.426 254 R N 0.091 120.671 120.500 0.134 0.000 2.096 254 R HA -0.050 4.261 4.340 -0.049 0.000 0.235 254 R C 2.431 178.715 176.300 -0.027 0.000 1.127 254 R CA 0.977 57.133 56.100 0.094 0.000 0.968 254 R CB -0.349 29.891 30.300 -0.101 0.000 0.861 254 R HN 0.244 nan 8.270 nan 0.000 0.440 255 I N 0.842 121.390 120.570 -0.037 0.000 2.179 255 I HA -0.309 3.831 4.170 -0.049 0.000 0.242 255 I C 2.164 178.236 176.117 -0.074 0.000 1.088 255 I CA 1.403 62.717 61.300 0.023 0.000 1.357 255 I CB -0.235 37.826 38.000 0.101 0.000 1.051 255 I HN 0.150 nan 8.210 nan 0.000 0.409 256 L N 0.299 121.379 121.223 -0.238 0.000 2.093 256 L HA -0.169 4.142 4.340 -0.049 0.000 0.208 256 L C 2.823 179.350 176.870 -0.570 0.000 1.085 256 L CA 1.226 55.863 54.840 -0.338 0.000 0.755 256 L CB -0.722 41.154 42.059 -0.304 0.000 0.904 256 L HN 0.226 nan 8.230 nan 0.000 0.435 257 A N 0.072 122.372 122.820 -0.866 0.000 1.902 257 A HA -0.201 4.090 4.320 -0.049 0.000 0.217 257 A C 2.122 179.581 177.584 -0.209 0.000 1.181 257 A CA 1.677 53.261 52.037 -0.754 0.000 0.623 257 A CB -0.589 18.187 19.000 -0.373 0.000 0.818 257 A HN 0.434 nan 8.150 nan 0.000 0.443 258 N N 0.385 119.024 118.700 -0.101 0.000 2.043 258 N HA -0.184 4.527 4.740 -0.049 0.000 0.193 258 N C 2.032 177.545 175.510 0.005 0.000 1.037 258 N CA 1.653 54.689 53.050 -0.023 0.000 0.851 258 N CB -0.422 38.075 38.487 0.017 0.000 1.027 258 N HN 0.460 nan 8.380 nan 0.000 0.422 259 A N 1.221 124.092 122.820 0.086 0.000 1.940 259 A HA -0.058 4.232 4.320 -0.049 0.000 0.219 259 A C 2.406 180.096 177.584 0.177 0.000 1.176 259 A CA 1.992 54.157 52.037 0.214 0.000 0.631 259 A CB -0.732 18.523 19.000 0.425 0.000 0.814 259 A HN 0.377 nan 8.150 nan 0.000 0.446 260 A N -0.003 122.886 122.820 0.114 0.000 1.877 260 A HA 0.334 4.625 4.320 -0.049 0.000 0.216 260 A C 1.807 179.456 177.584 0.108 0.000 1.186 260 A CA 1.429 53.555 52.037 0.147 0.000 0.620 260 A CB -1.184 17.936 19.000 0.200 0.000 0.822 260 A HN 1.161 nan 8.150 nan 0.000 0.443 264 T N 1.566 116.210 114.554 0.151 0.000 2.746 264 T HA -0.037 4.284 4.350 -0.049 0.000 0.267 264 T C 1.629 176.416 174.700 0.145 0.000 1.039 264 T CA 1.183 63.355 62.100 0.119 0.000 1.142 264 T CB -0.340 68.578 68.868 0.083 0.000 0.866 264 T HN 0.220 nan 8.240 nan 0.000 0.444 265 F N 2.836 122.795 119.950 0.015 0.000 2.069 265 F HA -0.188 4.311 4.527 -0.047 0.000 0.298 265 F C 2.368 178.241 175.800 0.121 0.000 1.113 265 F CA 1.540 59.578 58.000 0.063 0.000 1.214 265 F CB -0.679 38.335 39.000 0.023 0.000 0.978 265 F HN 0.059 nan 8.300 nan 0.000 0.474 266 V N -0.768 119.195 119.914 0.083 0.000 2.453 266 V HA -0.121 3.969 4.120 -0.049 0.000 0.247 266 V C 1.346 177.451 176.094 0.018 0.000 1.048 266 V CA 1.031 63.340 62.300 0.016 0.000 1.049 266 V CB -1.302 30.658 31.823 0.228 0.000 0.672 266 V HN 0.276 nan 8.190 nan 0.000 0.457 270 A N 1.705 124.490 122.820 -0.058 0.000 3.266 270 A HA 0.660 4.950 4.320 -0.049 0.000 0.310 270 A C -2.688 174.898 177.584 0.002 0.000 1.066 270 A CA -0.900 51.126 52.037 -0.018 0.000 0.839 270 A CB 0.010 19.009 19.000 -0.000 0.000 1.192 270 A HN -0.101 nan 8.150 nan 0.000 0.496 271 P HA 0.447 nan 4.420 nan 0.000 0.271 271 P C 0.522 177.827 177.300 0.009 0.000 1.218 271 P CA 0.462 63.569 63.100 0.010 0.000 0.780 271 P CB 0.506 32.212 31.700 0.010 0.000 0.901 272 E N 0.000 120.205 120.200 0.009 0.000 2.725 272 E HA 0.000 4.321 4.350 -0.049 0.000 0.291 272 E CA 0.000 56.402 56.400 0.003 0.000 0.976 272 E CB 0.000 29.701 29.700 0.002 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440