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 2bfo_1_C DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAXXX XXXXXXPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXXDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDXXXX XXXXGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.918 176.094 -0.293 0.000 1.182 6 V CA 0.000 62.152 62.300 -0.246 0.000 1.235 6 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 7 P HA 0.549 nan 4.420 nan 0.000 0.277 7 P C -0.885 176.257 177.300 -0.264 0.000 1.240 7 P CA -0.231 62.653 63.100 -0.360 0.000 0.798 7 P CB 1.999 33.346 31.700 -0.588 0.000 0.979 8 V N 1.289 121.144 119.914 -0.099 0.000 2.581 8 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 8 V C 0.219 176.408 176.094 0.160 0.000 1.041 8 V CA -0.650 61.601 62.300 -0.081 0.000 0.907 8 V CB 1.425 33.189 31.823 -0.100 0.000 0.994 8 V HN 0.860 nan 8.190 nan 0.000 0.442 9 A N 4.334 127.225 122.820 0.118 0.000 2.356 9 A HA 0.825 5.145 4.320 -0.000 0.000 0.310 9 A C -1.289 176.366 177.584 0.119 0.000 1.075 9 A CA -0.523 51.567 52.037 0.090 0.000 0.746 9 A CB 1.410 20.344 19.000 -0.109 0.000 1.221 9 A HN 0.831 nan 8.150 nan 0.000 0.443 10 L N 3.452 124.767 121.223 0.154 0.000 2.272 10 L HA 0.729 5.069 4.340 -0.000 0.000 0.289 10 L C -1.133 175.806 176.870 0.115 0.000 1.032 10 L CA -0.188 54.755 54.840 0.172 0.000 0.810 10 L CB 1.480 43.665 42.059 0.210 0.000 1.205 10 L HN 0.373 nan 8.230 nan 0.000 0.422 11 V N 4.163 124.154 119.914 0.127 0.000 2.376 11 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 11 V C 0.292 176.482 176.094 0.159 0.000 1.015 11 V CA -0.375 61.987 62.300 0.104 0.000 0.834 11 V CB 1.553 33.426 31.823 0.083 0.000 1.001 11 V HN 0.902 nan 8.190 nan 0.000 0.428 12 T N 0.924 115.552 114.554 0.122 0.000 2.913 12 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 12 T C 1.096 175.962 174.700 0.277 0.000 1.029 12 T CA 0.435 62.643 62.100 0.179 0.000 1.104 12 T CB 1.282 70.107 68.868 -0.071 0.000 0.964 12 T HN 1.955 nan 8.240 nan 0.000 0.532 13 G N 1.228 110.337 108.800 0.515 0.000 2.338 13 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.296 13 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.296 13 G C 0.774 175.789 174.900 0.192 0.000 1.040 13 G CA 0.056 45.337 45.100 0.301 0.000 1.004 13 G HN 1.531 nan 8.290 nan 0.000 0.509 14 A N -0.725 122.210 122.820 0.192 0.000 2.208 14 A HA 0.604 4.924 4.320 -0.000 0.000 0.209 14 A C 2.597 180.236 177.584 0.092 0.000 1.161 14 A CA 1.480 53.596 52.037 0.131 0.000 0.782 14 A CB -0.292 18.791 19.000 0.140 0.000 0.816 14 A HN 1.829 nan 8.150 nan 0.000 0.477 15 A N 0.483 123.359 122.820 0.094 0.000 1.948 15 A HA -0.016 4.303 4.320 -0.000 0.000 0.220 15 A C 1.256 178.856 177.584 0.026 0.000 1.177 15 A CA 1.752 53.815 52.037 0.043 0.000 0.636 15 A CB -0.217 18.806 19.000 0.039 0.000 0.815 15 A HN 0.704 nan 8.150 nan 0.000 0.449 16 K N -4.436 115.989 120.400 0.042 0.000 2.428 16 K HA 0.632 4.952 4.320 -0.000 0.000 0.279 16 K C 0.140 176.759 176.600 0.032 0.000 1.041 16 K CA -0.844 55.460 56.287 0.028 0.000 0.887 16 K CB 1.187 33.700 32.500 0.023 0.000 1.535 16 K HN 0.073 nan 8.250 nan 0.000 0.417 17 R N -0.701 119.811 120.500 0.021 0.000 3.750 17 R HA -0.288 4.052 4.340 -0.000 0.000 0.495 17 R C 1.586 177.897 176.300 0.018 0.000 0.241 17 R CA 1.775 57.886 56.100 0.017 0.000 1.551 17 R CB -1.908 28.403 30.300 0.018 0.000 0.956 17 R HN 0.616 nan 8.270 nan 0.000 0.584 18 L N 0.069 121.302 121.223 0.017 0.000 2.046 18 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 18 L C 2.581 179.467 176.870 0.027 0.000 1.077 18 L CA 1.740 56.591 54.840 0.017 0.000 0.747 18 L CB -0.824 41.242 42.059 0.012 0.000 0.896 18 L HN 0.845 nan 8.230 nan 0.000 0.432 19 G N 0.133 108.958 108.800 0.041 0.000 2.440 19 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 19 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 19 G C 1.771 176.700 174.900 0.048 0.000 1.154 19 G CA 0.846 45.979 45.100 0.055 0.000 0.767 19 G HN 0.308 nan 8.290 nan 0.000 0.552 20 R N 0.141 120.665 120.500 0.040 0.000 2.066 20 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 20 R C 2.612 178.925 176.300 0.022 0.000 1.131 20 R CA 1.731 57.848 56.100 0.029 0.000 0.955 20 R CB -0.625 29.686 30.300 0.018 0.000 0.851 20 R HN 0.298 nan 8.270 nan 0.000 0.432 21 S N 0.354 116.066 115.700 0.019 0.000 2.383 21 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 21 S C 1.890 176.502 174.600 0.019 0.000 1.030 21 S CA 1.354 59.564 58.200 0.017 0.000 1.002 21 S CB -0.179 63.029 63.200 0.014 0.000 0.829 21 S HN 0.373 nan 8.310 nan 0.000 0.467 22 I N 1.186 121.767 120.570 0.018 0.000 2.252 22 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 22 I C 2.709 178.830 176.117 0.006 0.000 1.102 22 I CA 1.054 62.359 61.300 0.007 0.000 1.385 22 I CB -0.508 37.494 38.000 0.003 0.000 1.064 22 I HN 0.322 nan 8.210 nan 0.000 0.414 23 A N 0.637 123.472 122.820 0.025 0.000 1.902 23 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 23 A C 2.197 179.822 177.584 0.068 0.000 1.181 23 A CA 1.804 53.867 52.037 0.044 0.000 0.623 23 A CB -0.616 18.418 19.000 0.056 0.000 0.818 23 A HN 0.458 nan 8.150 nan 0.000 0.443 24 E N -0.680 119.548 120.200 0.047 0.000 2.077 24 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 24 E C 2.167 178.821 176.600 0.091 0.000 0.989 24 E CA 0.756 57.189 56.400 0.055 0.000 0.800 24 E CB -0.395 29.317 29.700 0.021 0.000 0.746 24 E HN 0.608 nan 8.360 nan 0.000 0.452 25 G N 1.492 110.327 108.800 0.058 0.000 2.433 25 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 25 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 25 G C 1.597 176.537 174.900 0.066 0.000 1.186 25 G CA 0.542 45.675 45.100 0.055 0.000 0.779 25 G HN 0.076 nan 8.290 nan 0.000 0.543 26 L N -0.466 120.770 121.223 0.021 0.000 2.046 26 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 26 L C 2.697 179.665 176.870 0.163 0.000 1.077 26 L CA 1.309 56.133 54.840 -0.027 0.000 0.747 26 L CB -0.543 41.364 42.059 -0.254 0.000 0.896 26 L HN 0.318 nan 8.230 nan 0.000 0.432 27 H N 0.397 119.506 119.070 0.066 0.000 2.353 27 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 27 H C 2.073 177.442 175.328 0.068 0.000 1.090 27 H CA 1.582 57.674 56.048 0.072 0.000 1.327 27 H CB 0.343 30.132 29.762 0.044 0.000 1.383 27 H HN 0.331 nan 8.280 nan 0.000 0.508 28 A N 0.862 123.793 122.820 0.185 0.000 2.067 28 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 28 A C 1.970 179.592 177.584 0.063 0.000 1.158 28 A CA 1.155 53.265 52.037 0.122 0.000 0.661 28 A CB -0.062 19.002 19.000 0.107 0.000 0.801 28 A HN 0.372 nan 8.150 nan 0.000 0.452 29 E N -1.307 118.948 120.200 0.092 0.000 2.479 29 E HA 0.211 4.560 4.350 -0.000 0.000 0.193 29 E C 1.178 177.775 176.600 -0.005 0.000 1.049 29 E CA 0.655 57.108 56.400 0.088 0.000 0.870 29 E CB 0.049 29.870 29.700 0.201 0.000 0.944 29 E HN 0.762 nan 8.360 nan 0.000 0.492 30 G N 0.797 109.552 108.800 -0.074 0.000 2.179 30 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 30 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 30 G C -0.083 174.649 174.900 -0.280 0.000 0.990 30 G CA -0.321 44.654 45.100 -0.209 0.000 0.646 30 G HN 0.217 nan 8.290 nan 0.000 0.517 31 Y N 1.399 121.559 120.300 -0.233 0.000 2.497 31 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 31 Y C 1.112 176.813 175.900 -0.331 0.000 1.199 31 Y CA 0.531 58.488 58.100 -0.239 0.000 1.425 31 Y CB 0.906 39.279 38.460 -0.144 0.000 1.291 31 Y HN 0.461 nan 8.280 nan 0.000 0.562 32 A N 3.287 125.916 122.820 -0.318 0.000 2.363 32 A HA 0.582 4.902 4.320 -0.000 0.000 0.270 32 A C -0.891 176.433 177.584 -0.433 0.000 1.121 32 A CA -0.524 51.160 52.037 -0.589 0.000 0.800 32 A CB 0.162 18.328 19.000 -1.390 0.000 1.052 32 A HN 0.525 nan 8.150 nan 0.000 0.493 33 V N 2.289 122.114 119.914 -0.148 0.000 2.487 33 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 33 V C -0.173 176.108 176.094 0.311 0.000 1.028 33 V CA -0.698 61.654 62.300 0.087 0.000 0.860 33 V CB 1.332 33.249 31.823 0.156 0.000 0.991 33 V HN 1.012 nan 8.190 nan 0.000 0.427 34 C N 7.616 127.124 119.300 0.347 0.000 2.225 34 C HA 0.564 5.024 4.460 -0.000 0.000 0.328 34 C C 0.188 175.332 174.990 0.257 0.000 1.187 34 C CA -0.663 58.582 59.018 0.378 0.000 1.665 34 C CB -1.447 26.532 27.740 0.400 0.000 2.253 34 C HN 0.798 nan 8.230 nan 0.000 0.497 35 L N 8.045 129.407 121.223 0.231 0.000 2.295 35 L HA 0.327 4.667 4.340 -0.000 0.000 0.288 35 L C 0.957 177.983 176.870 0.260 0.000 1.079 35 L CA 0.016 54.982 54.840 0.210 0.000 0.830 35 L CB -0.160 41.995 42.059 0.158 0.000 1.200 35 L HN 0.717 nan 8.230 nan 0.000 0.438 36 H N 4.805 123.980 119.070 0.176 0.000 2.562 36 H HA 0.331 4.886 4.556 -0.000 0.000 0.352 36 H C -1.351 174.122 175.328 0.240 0.000 1.125 36 H CA -0.260 55.883 56.048 0.159 0.000 1.379 36 H CB 1.372 31.189 29.762 0.092 0.000 1.464 36 H HN 0.566 nan 8.280 nan 0.000 0.563 37 Y N 1.711 121.480 120.300 -0.885 0.000 2.609 37 Y HA 0.247 4.797 4.550 -0.000 0.000 0.336 37 Y C 0.028 175.619 175.900 -0.515 0.000 1.129 37 Y CA -0.933 56.827 58.100 -0.567 0.000 1.040 37 Y CB 0.943 39.290 38.460 -0.189 0.000 1.310 37 Y HN 0.727 nan 8.280 nan 0.000 0.460 38 H N 1.186 120.128 119.070 -0.213 0.000 2.336 38 H HA 0.403 4.959 4.556 -0.000 0.000 0.307 38 H C 0.851 176.223 175.328 0.073 0.000 1.056 38 H CA 0.330 56.316 56.048 -0.105 0.000 1.471 38 H CB 0.664 30.462 29.762 0.060 0.000 1.502 38 H HN 0.772 nan 8.280 nan 0.000 0.630 39 R N 0.060 120.575 120.500 0.026 0.000 2.316 39 R HA 0.199 4.539 4.340 -0.000 0.000 0.201 39 R C 0.646 177.002 176.300 0.093 0.000 0.888 39 R CA 0.132 56.209 56.100 -0.038 0.000 1.041 39 R CB 0.677 30.893 30.300 -0.140 0.000 1.115 39 R HN 0.001 nan 8.270 nan 0.000 0.559 40 S N 1.871 117.654 115.700 0.137 0.000 3.811 40 S HA 0.181 4.651 4.470 -0.000 0.000 0.205 40 S C 1.084 175.562 174.600 -0.203 0.000 1.445 40 S CA -0.168 58.037 58.200 0.009 0.000 1.097 40 S CB 0.632 63.847 63.200 0.025 0.000 1.350 40 S HN 0.326 nan 8.310 nan 0.000 0.471 41 A N 2.291 124.952 122.820 -0.265 0.000 1.877 41 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 41 A C 2.365 179.698 177.584 -0.418 0.000 1.186 41 A CA 1.581 53.231 52.037 -0.645 0.000 0.620 41 A CB -1.002 17.858 19.000 -0.232 0.000 0.822 41 A HN 0.688 nan 8.150 nan 0.000 0.443 42 A N -0.167 122.525 122.820 -0.213 0.000 1.883 42 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 42 A C 1.894 179.391 177.584 -0.145 0.000 1.186 42 A CA 2.091 54.040 52.037 -0.146 0.000 0.624 42 A CB -0.547 18.401 19.000 -0.086 0.000 0.822 42 A HN 0.547 nan 8.150 nan 0.000 0.444 43 E N -0.167 119.950 120.200 -0.139 0.000 2.152 43 E HA 0.111 4.461 4.350 -0.000 0.000 0.192 43 E C 2.200 178.727 176.600 -0.122 0.000 0.983 43 E CA 1.022 57.362 56.400 -0.100 0.000 0.818 43 E CB -0.367 29.296 29.700 -0.061 0.000 0.758 43 E HN 0.589 nan 8.360 nan 0.000 0.467 44 A N 1.549 124.240 122.820 -0.214 0.000 1.855 44 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 44 A C 1.846 179.324 177.584 -0.176 0.000 1.191 44 A CA 1.588 53.490 52.037 -0.226 0.000 0.613 44 A CB -0.563 18.141 19.000 -0.494 0.000 0.829 44 A HN 0.152 nan 8.150 nan 0.000 0.442 45 N N 0.614 119.179 118.700 -0.224 0.000 2.205 45 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 45 N C 1.825 177.286 175.510 -0.082 0.000 1.015 45 N CA 1.520 54.490 53.050 -0.133 0.000 0.862 45 N CB -0.571 37.835 38.487 -0.134 0.000 0.986 45 N HN 0.499 nan 8.380 nan 0.000 0.429 46 A N 1.083 123.853 122.820 -0.084 0.000 1.898 46 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 46 A C 2.259 179.813 177.584 -0.050 0.000 1.181 46 A CA 0.907 52.909 52.037 -0.058 0.000 0.620 46 A CB -0.629 18.338 19.000 -0.055 0.000 0.819 46 A HN 0.235 nan 8.150 nan 0.000 0.442 47 L N -0.436 120.755 121.223 -0.053 0.000 2.027 47 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 47 L C 2.527 179.371 176.870 -0.045 0.000 1.074 47 L CA 2.557 57.369 54.840 -0.047 0.000 0.745 47 L CB -0.864 41.174 42.059 -0.035 0.000 0.898 47 L HN 0.305 nan 8.230 nan 0.000 0.433 48 S N -0.679 115.005 115.700 -0.026 0.000 2.365 48 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 48 S C 2.152 176.749 174.600 -0.004 0.000 1.039 48 S CA 1.457 59.658 58.200 0.001 0.000 1.033 48 S CB -0.576 62.631 63.200 0.012 0.000 0.887 48 S HN 0.704 nan 8.310 nan 0.000 0.447 49 A N 0.344 123.155 122.820 -0.016 0.000 1.883 49 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 49 A C 2.384 179.957 177.584 -0.017 0.000 1.186 49 A CA 2.394 54.425 52.037 -0.010 0.000 0.624 49 A CB -1.615 17.375 19.000 -0.017 0.000 0.822 49 A HN 0.582 nan 8.150 nan 0.000 0.444 50 T N 0.601 115.133 114.554 -0.038 0.000 2.684 50 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 50 T C 1.825 176.473 174.700 -0.087 0.000 1.036 50 T CA 1.644 63.712 62.100 -0.053 0.000 1.148 50 T CB -0.434 68.396 68.868 -0.063 0.000 0.863 50 T HN 0.389 nan 8.240 nan 0.000 0.436 51 L N 0.974 122.109 121.223 -0.146 0.000 2.027 51 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 51 L C 2.614 179.465 176.870 -0.031 0.000 1.074 51 L CA 0.972 55.629 54.840 -0.305 0.000 0.745 51 L CB -0.643 41.142 42.059 -0.455 0.000 0.898 51 L HN 0.199 nan 8.230 nan 0.000 0.433 52 N N 0.406 119.133 118.700 0.045 0.000 2.289 52 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 52 N C 1.844 177.403 175.510 0.082 0.000 1.016 52 N CA 1.439 54.553 53.050 0.107 0.000 0.872 52 N CB -0.096 38.450 38.487 0.098 0.000 0.973 52 N HN 0.336 nan 8.380 nan 0.000 0.433 53 A N 1.504 124.350 122.820 0.043 0.000 1.898 53 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 53 A C 2.280 179.894 177.584 0.049 0.000 1.181 53 A CA 0.927 52.986 52.037 0.037 0.000 0.620 53 A CB -0.334 18.675 19.000 0.015 0.000 0.819 53 A HN 0.195 nan 8.150 nan 0.000 0.442 54 R N -1.470 119.062 120.500 0.054 0.000 2.081 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 54 R C 0.887 177.259 176.300 0.120 0.000 1.131 54 R CA 1.293 57.445 56.100 0.086 0.000 0.960 54 R CB -0.023 30.342 30.300 0.108 0.000 0.856 54 R HN 0.379 nan 8.270 nan 0.000 0.436 55 R N 0.431 121.029 120.500 0.163 0.000 2.569 55 R HA 0.257 4.596 4.340 -0.000 0.000 0.293 55 R C -2.824 173.567 176.300 0.152 0.000 1.186 55 R CA -1.966 54.221 56.100 0.144 0.000 0.956 55 R CB 1.813 32.196 30.300 0.138 0.000 1.196 55 R HN -0.160 nan 8.270 nan 0.000 0.444 56 P HA -0.028 nan 4.420 nan 0.000 0.264 56 P C -0.623 176.783 177.300 0.178 0.000 1.183 56 P CA 0.540 63.716 63.100 0.126 0.000 0.763 56 P CB 0.441 32.196 31.700 0.092 0.000 0.807 57 N N 1.557 120.392 118.700 0.225 0.000 2.740 57 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 57 N C 0.083 175.900 175.510 0.511 0.000 1.062 57 N CA 1.188 54.456 53.050 0.362 0.000 0.704 57 N CB -1.470 37.220 38.487 0.339 0.000 0.968 57 N HN 0.328 nan 8.380 nan 0.000 0.547 58 S N -2.261 113.678 115.700 0.398 0.000 2.578 58 S HA 0.689 5.159 4.470 -0.000 0.000 0.231 58 S C 0.309 175.152 174.600 0.405 0.000 0.994 58 S CA 0.197 58.584 58.200 0.311 0.000 0.956 58 S CB 0.843 64.194 63.200 0.251 0.000 0.870 58 S HN 0.793 nan 8.310 nan 0.000 0.494 59 A N 1.387 124.525 122.820 0.530 0.000 2.566 59 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 59 A C -0.831 176.944 177.584 0.319 0.000 1.059 59 A CA -0.981 51.321 52.037 0.442 0.000 0.691 59 A CB 0.995 20.133 19.000 0.230 0.000 1.282 59 A HN 0.879 nan 8.150 nan 0.000 0.401 60 I N -1.202 119.528 120.570 0.266 0.000 3.174 60 I HA 0.959 5.128 4.170 -0.000 0.000 0.313 60 I C -0.385 175.782 176.117 0.084 0.000 1.155 60 I CA -0.728 60.573 61.300 0.003 0.000 0.977 60 I CB 2.479 40.267 38.000 -0.353 0.000 1.248 60 I HN 0.744 nan 8.210 nan 0.000 0.453 61 T N 0.584 115.174 114.554 0.060 0.000 2.893 61 T HA 0.812 5.162 4.350 -0.000 0.000 0.293 61 T C -0.945 173.868 174.700 0.190 0.000 1.027 61 T CA -0.623 61.577 62.100 0.166 0.000 0.988 61 T CB 1.754 70.716 68.868 0.156 0.000 1.043 61 T HN 0.632 nan 8.240 nan 0.000 0.461 62 V N 2.819 122.860 119.914 0.212 0.000 2.623 62 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 62 V C -0.511 175.444 176.094 -0.231 0.000 1.054 62 V CA -0.923 61.418 62.300 0.068 0.000 0.882 62 V CB 1.767 33.645 31.823 0.091 0.000 1.002 62 V HN 0.987 nan 8.190 nan 0.000 0.424 63 Q N 2.589 122.136 119.800 -0.421 0.000 2.235 63 Q HA 0.807 5.147 4.340 -0.000 0.000 0.250 63 Q C -0.585 175.257 176.000 -0.264 0.000 0.909 63 Q CA -0.150 55.151 55.803 -0.837 0.000 0.910 63 Q CB 1.869 30.213 28.738 -0.657 0.000 1.223 63 Q HN 1.092 nan 8.270 nan 0.000 0.432 64 A N 3.413 126.151 122.820 -0.136 0.000 2.565 64 A HA 0.274 4.594 4.320 -0.000 0.000 0.298 64 A C -1.637 176.046 177.584 0.164 0.000 1.062 64 A CA -0.773 51.335 52.037 0.118 0.000 0.723 64 A CB 1.201 20.308 19.000 0.179 0.000 1.282 64 A HN 0.668 nan 8.150 nan 0.000 0.400 65 D N 2.189 122.602 120.400 0.021 0.000 2.316 65 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 65 D C 0.500 176.728 176.300 -0.120 0.000 1.171 65 D CA -0.139 53.691 54.000 -0.282 0.000 0.856 65 D CB 0.726 41.454 40.800 -0.120 0.000 1.090 65 D HN 0.389 nan 8.370 nan 0.000 0.476 66 L N 2.417 123.559 121.223 -0.135 0.000 2.607 66 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 66 L C 1.174 178.056 176.870 0.021 0.000 1.123 66 L CA -0.210 54.614 54.840 -0.027 0.000 0.890 66 L CB -0.114 41.924 42.059 -0.037 0.000 1.103 66 L HN 0.300 nan 8.230 nan 0.000 0.468 67 S N 0.953 116.649 115.700 -0.006 0.000 2.549 67 S HA -0.070 4.400 4.470 -0.000 0.000 0.286 67 S C 0.747 175.402 174.600 0.092 0.000 1.314 67 S CA -0.389 57.846 58.200 0.059 0.000 1.062 67 S CB 0.317 63.553 63.200 0.060 0.000 0.865 67 S HN 0.330 nan 8.310 nan 0.000 0.498 68 N N 3.463 122.238 118.700 0.125 0.000 3.059 68 N HA 0.133 4.873 4.740 -0.000 0.000 0.321 68 N C -0.519 175.056 175.510 0.109 0.000 1.224 68 N CA 0.007 53.142 53.050 0.141 0.000 1.197 68 N CB -0.781 37.795 38.487 0.149 0.000 1.453 68 N HN 0.502 nan 8.380 nan 0.000 0.544 69 V N -2.022 117.946 119.914 0.090 0.000 3.078 69 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 69 V C 0.085 176.214 176.094 0.057 0.000 1.138 69 V CA -1.499 60.843 62.300 0.071 0.000 1.007 69 V CB 1.130 32.994 31.823 0.068 0.000 1.045 69 V HN 0.203 nan 8.190 nan 0.000 0.432 70 A N 1.964 124.811 122.820 0.046 0.000 2.351 70 A HA 0.860 5.180 4.320 -0.000 0.000 0.257 70 A C 0.593 178.198 177.584 0.034 0.000 1.087 70 A CA 0.439 52.496 52.037 0.033 0.000 0.798 70 A CB 0.411 19.426 19.000 0.025 0.000 1.033 70 A HN 1.688 nan 8.150 nan 0.000 0.488 71 T N -1.651 112.920 114.554 0.027 0.000 2.572 71 T HA 0.927 5.277 4.350 -0.000 0.000 0.244 71 T C 0.004 174.716 174.700 0.020 0.000 0.860 71 T CA -0.118 62.000 62.100 0.030 0.000 1.125 71 T CB 1.032 69.921 68.868 0.035 0.000 1.491 71 T HN 2.369 nan 8.240 nan 0.000 0.532 83 V N 1.337 121.248 119.914 -0.004 0.000 2.406 83 V HA 0.491 4.611 4.120 -0.000 0.000 0.272 83 V C 0.934 177.022 176.094 -0.011 0.000 1.043 83 V CA -0.069 62.221 62.300 -0.016 0.000 0.915 83 V CB 1.090 32.902 31.823 -0.018 0.000 0.988 83 V HN 0.859 nan 8.190 nan 0.000 0.466 84 T N 2.582 117.123 114.554 -0.022 0.000 2.868 84 T HA 0.278 4.628 4.350 -0.000 0.000 0.292 84 T C 1.051 175.736 174.700 -0.024 0.000 1.028 84 T CA -0.478 61.614 62.100 -0.014 0.000 1.059 84 T CB 1.112 69.970 68.868 -0.017 0.000 0.991 84 T HN 0.372 nan 8.240 nan 0.000 0.531 85 L N 1.497 122.728 121.223 0.014 0.000 2.043 85 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 85 L C 2.037 178.903 176.870 -0.007 0.000 1.075 85 L CA 1.810 56.683 54.840 0.055 0.000 0.752 85 L CB -1.525 40.643 42.059 0.181 0.000 0.891 85 L HN 0.807 nan 8.230 nan 0.000 0.432 86 F N 0.267 119.953 119.950 -0.440 0.000 2.095 86 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 86 F C 2.317 177.941 175.800 -0.293 0.000 1.104 86 F CA 2.183 59.764 58.000 -0.699 0.000 1.232 86 F CB -1.115 37.232 39.000 -1.088 0.000 0.987 86 F HN 0.125 nan 8.300 nan 0.000 0.475 87 T N 1.239 115.557 114.554 -0.394 0.000 2.652 87 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 87 T C 2.110 176.652 174.700 -0.263 0.000 1.039 87 T CA 1.754 63.617 62.100 -0.395 0.000 1.153 87 T CB -0.271 68.470 68.868 -0.212 0.000 0.863 87 T HN 0.256 nan 8.240 nan 0.000 0.428 88 R N 0.163 120.578 120.500 -0.142 0.000 2.117 88 R HA -0.094 4.246 4.340 -0.000 0.000 0.243 88 R C 2.762 179.023 176.300 -0.065 0.000 1.143 88 R CA 1.415 57.471 56.100 -0.073 0.000 0.968 88 R CB -0.958 29.328 30.300 -0.022 0.000 0.863 88 R HN 0.406 nan 8.270 nan 0.000 0.444 89 C N 0.074 119.335 119.300 -0.065 0.000 2.453 89 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 89 C C 2.995 177.951 174.990 -0.056 0.000 1.262 89 C CA 0.718 59.733 59.018 -0.005 0.000 1.718 89 C CB -0.988 26.839 27.740 0.145 0.000 2.031 89 C HN 0.596 nan 8.230 nan 0.000 0.480 90 A N 0.633 123.311 122.820 -0.237 0.000 1.948 90 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 90 A C 1.979 179.499 177.584 -0.107 0.000 1.177 90 A CA 1.932 53.822 52.037 -0.245 0.000 0.636 90 A CB -0.611 18.075 19.000 -0.523 0.000 0.815 90 A HN 0.751 nan 8.150 nan 0.000 0.449 91 E N -0.307 119.830 120.200 -0.105 0.000 2.150 91 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 91 E C 1.926 178.538 176.600 0.020 0.000 0.985 91 E CA 0.885 57.261 56.400 -0.041 0.000 0.814 91 E CB -0.265 29.406 29.700 -0.048 0.000 0.752 91 E HN 0.650 nan 8.360 nan 0.000 0.466 92 L N 0.499 121.742 121.223 0.033 0.000 2.017 92 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 92 L C 2.470 179.418 176.870 0.131 0.000 1.073 92 L CA 0.838 55.727 54.840 0.082 0.000 0.745 92 L CB -0.382 41.719 42.059 0.070 0.000 0.894 92 L HN 0.055 nan 8.230 nan 0.000 0.432 93 V N -0.024 119.975 119.914 0.143 0.000 2.358 93 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 93 V C 2.744 179.004 176.094 0.276 0.000 1.047 93 V CA 1.648 64.087 62.300 0.231 0.000 1.035 93 V CB -0.862 31.106 31.823 0.240 0.000 0.658 93 V HN 0.463 nan 8.190 nan 0.000 0.452 94 A N 0.290 123.213 122.820 0.171 0.000 1.908 94 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 94 A C 2.450 180.140 177.584 0.176 0.000 1.181 94 A CA 2.091 54.225 52.037 0.161 0.000 0.627 94 A CB -0.841 18.191 19.000 0.054 0.000 0.818 94 A HN 0.589 nan 8.150 nan 0.000 0.445 95 A N -1.076 121.820 122.820 0.127 0.000 1.986 95 A HA -0.217 4.102 4.320 -0.000 0.000 0.220 95 A C 2.276 179.934 177.584 0.123 0.000 1.171 95 A CA 1.861 53.954 52.037 0.094 0.000 0.640 95 A CB -1.215 17.823 19.000 0.064 0.000 0.811 95 A HN 0.627 nan 8.150 nan 0.000 0.451 96 C N -2.698 116.722 119.300 0.200 0.000 2.476 96 C HA 0.001 4.461 4.460 -0.000 0.000 0.278 96 C C 2.446 177.548 174.990 0.186 0.000 1.274 96 C CA 0.795 59.960 59.018 0.246 0.000 1.713 96 C CB -1.564 26.304 27.740 0.212 0.000 2.039 96 C HN 0.720 nan 8.230 nan 0.000 0.484 97 Y N 1.120 121.513 120.300 0.156 0.000 2.293 97 Y HA -0.152 4.397 4.550 -0.000 0.000 0.291 97 Y C 2.799 178.752 175.900 0.088 0.000 1.137 97 Y CA 1.781 59.952 58.100 0.119 0.000 1.202 97 Y CB -0.880 37.619 38.460 0.065 0.000 0.990 97 Y HN 0.266 nan 8.280 nan 0.000 0.537 98 T N -1.647 113.029 114.554 0.205 0.000 2.777 98 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 98 T C 1.534 176.260 174.700 0.043 0.000 1.040 98 T CA 1.996 64.159 62.100 0.104 0.000 1.141 98 T CB -0.354 68.559 68.868 0.074 0.000 0.868 98 T HN 0.448 nan 8.240 nan 0.000 0.444 99 H N -1.349 117.655 119.070 -0.110 0.000 2.384 99 H HA 0.062 4.618 4.556 -0.000 0.000 0.300 99 H C 1.303 176.459 175.328 -0.285 0.000 1.057 99 H CA 1.188 57.039 56.048 -0.328 0.000 1.370 99 H CB 0.185 29.531 29.762 -0.694 0.000 1.417 99 H HN 0.318 nan 8.280 nan 0.000 0.527 100 W N -0.671 120.670 121.300 0.067 0.000 2.725 100 W HA 0.384 5.044 4.660 -0.000 0.000 0.336 100 W C 0.981 177.484 176.519 -0.026 0.000 1.012 100 W CA 0.729 58.075 57.345 0.000 0.000 1.566 100 W CB 0.193 29.681 29.460 0.047 0.000 1.068 100 W HN 0.445 nan 8.180 nan 0.000 0.546 101 G N 2.651 111.563 108.800 0.185 0.000 2.160 101 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.251 101 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.251 101 G C 0.205 175.135 174.900 0.050 0.000 1.008 101 G CA 0.744 45.939 45.100 0.159 0.000 0.724 101 G HN 0.372 nan 8.290 nan 0.000 0.514 102 R N -2.681 117.674 120.500 -0.241 0.000 2.728 102 R HA 0.638 4.978 4.340 -0.000 0.000 0.274 102 R C -1.627 174.241 176.300 -0.720 0.000 1.032 102 R CA -0.498 55.239 56.100 -0.605 0.000 0.866 102 R CB 0.701 30.901 30.300 -0.166 0.000 1.263 102 R HN 0.678 nan 8.270 nan 0.000 0.475 103 C N 2.046 120.939 119.300 -0.678 0.000 2.781 103 C HA 0.372 4.832 4.460 -0.000 0.000 0.348 103 C C 0.064 175.102 174.990 0.080 0.000 1.051 103 C CA -0.430 58.461 59.018 -0.211 0.000 1.347 103 C CB 0.693 28.334 27.740 -0.166 0.000 1.846 103 C HN 0.938 nan 8.230 nan 0.000 0.473 104 D N 1.938 122.469 120.400 0.218 0.000 2.262 104 D HA 0.093 4.733 4.640 -0.000 0.000 0.212 104 D C 0.409 177.065 176.300 0.593 0.000 0.964 104 D CA 1.069 55.282 54.000 0.356 0.000 0.875 104 D CB 0.703 41.576 40.800 0.122 0.000 0.996 104 D HN 0.370 nan 8.370 nan 0.000 0.497 105 V N 1.638 121.822 119.914 0.451 0.000 2.656 105 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 105 V C -0.946 175.266 176.094 0.196 0.000 1.051 105 V CA -0.899 61.553 62.300 0.254 0.000 0.893 105 V CB 2.776 34.605 31.823 0.010 0.000 0.999 105 V HN -0.033 nan 8.190 nan 0.000 0.426 106 L N 6.147 127.349 121.223 -0.035 0.000 2.362 106 L HA 0.805 5.145 4.340 -0.000 0.000 0.275 106 L C -0.924 175.883 176.870 -0.105 0.000 0.998 106 L CA -0.172 54.621 54.840 -0.078 0.000 0.820 106 L CB 2.037 43.926 42.059 -0.284 0.000 1.270 106 L HN 0.404 nan 8.230 nan 0.000 0.415 107 V N 5.025 124.912 119.914 -0.045 0.000 2.380 107 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 107 V C -0.270 175.813 176.094 -0.019 0.000 1.015 107 V CA -0.717 61.558 62.300 -0.042 0.000 0.834 107 V CB 1.173 32.977 31.823 -0.032 0.000 1.009 107 V HN 0.728 nan 8.190 nan 0.000 0.428 108 N N 3.790 122.470 118.700 -0.033 0.000 2.605 108 N HA 0.076 4.816 4.740 -0.000 0.000 0.258 108 N C 0.767 176.277 175.510 -0.000 0.000 1.156 108 N CA 0.177 53.216 53.050 -0.019 0.000 1.008 108 N CB 0.762 39.232 38.487 -0.028 0.000 1.354 108 N HN 0.777 nan 8.380 nan 0.000 0.509 109 N N 1.210 119.923 118.700 0.022 0.000 2.463 109 N HA 0.056 4.796 4.740 -0.000 0.000 0.183 109 N C 0.208 175.757 175.510 0.065 0.000 1.064 109 N CA -0.179 52.895 53.050 0.040 0.000 0.879 109 N CB 0.296 38.812 38.487 0.049 0.000 1.148 109 N HN 0.365 nan 8.380 nan 0.000 0.451 110 A N 0.232 123.102 122.820 0.083 0.000 2.540 110 A HA 0.409 4.728 4.320 -0.000 0.000 0.239 110 A C -0.004 177.639 177.584 0.099 0.000 1.061 110 A CA 0.388 52.496 52.037 0.119 0.000 0.758 110 A CB -0.079 19.009 19.000 0.145 0.000 0.991 110 A HN 0.283 nan 8.150 nan 0.000 0.502 111 S N 1.107 116.883 115.700 0.127 0.000 2.605 111 S HA 0.515 4.984 4.470 -0.000 0.000 0.279 111 S C -0.469 174.236 174.600 0.175 0.000 1.166 111 S CA -0.042 58.241 58.200 0.138 0.000 0.975 111 S CB 0.649 63.934 63.200 0.142 0.000 1.111 111 S HN 1.764 nan 8.310 nan 0.000 0.465 112 S N 3.611 119.409 115.700 0.164 0.000 2.585 112 S HA 0.821 5.291 4.470 -0.000 0.000 0.277 112 S C -0.773 173.903 174.600 0.126 0.000 1.241 112 S CA -0.590 57.709 58.200 0.165 0.000 1.041 112 S CB 1.035 64.329 63.200 0.156 0.000 0.987 112 S HN 0.936 nan 8.310 nan 0.000 0.512 113 F N 3.728 123.623 119.950 -0.091 0.000 2.941 113 F HA 0.579 5.106 4.527 -0.000 0.000 0.359 113 F C -1.741 174.063 175.800 0.007 0.000 1.231 113 F CA -0.712 57.175 58.000 -0.189 0.000 1.089 113 F CB 0.774 39.629 39.000 -0.242 0.000 1.407 113 F HN 0.812 nan 8.300 nan 0.000 0.538 114 Y N 3.159 123.261 120.300 -0.331 0.000 2.677 114 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 114 Y C -3.257 172.333 175.900 -0.517 0.000 1.196 114 Y CA -3.421 54.476 58.100 -0.339 0.000 1.059 114 Y CB 0.252 38.624 38.460 -0.148 0.000 1.315 114 Y HN 0.222 nan 8.280 nan 0.000 0.455 115 P HA 0.213 nan 4.420 nan 0.000 0.268 115 P C -0.325 176.815 177.300 -0.266 0.000 1.205 115 P CA 0.042 62.691 63.100 -0.752 0.000 0.771 115 P CB 0.632 31.975 31.700 -0.595 0.000 0.858 116 T N -0.390 114.007 114.554 -0.261 0.000 3.418 116 T HA 0.415 4.765 4.350 -0.000 0.000 0.315 116 T C -2.777 171.868 174.700 -0.092 0.000 1.447 116 T CA -2.236 59.807 62.100 -0.094 0.000 1.641 116 T CB -0.244 68.606 68.868 -0.030 0.000 0.904 116 T HN 0.064 nan 8.240 nan 0.000 0.640 117 P HA 0.253 nan 4.420 nan 0.000 0.268 117 P C 0.741 178.022 177.300 -0.031 0.000 1.205 117 P CA -0.510 62.547 63.100 -0.072 0.000 0.771 117 P CB 0.866 32.523 31.700 -0.070 0.000 0.858 118 L N 1.262 122.475 121.223 -0.016 0.000 2.270 118 L HA 0.111 4.451 4.340 -0.000 0.000 0.210 118 L C 0.729 177.597 176.870 -0.004 0.000 1.104 118 L CA 0.740 55.578 54.840 -0.003 0.000 0.804 118 L CB -0.115 41.948 42.059 0.006 0.000 0.937 118 L HN 0.291 nan 8.230 nan 0.000 0.450 119 L N -0.234 120.984 121.223 -0.008 0.000 2.365 119 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 119 L C 0.111 176.975 176.870 -0.011 0.000 1.000 119 L CA -1.009 53.827 54.840 -0.006 0.000 0.819 119 L CB 1.733 43.791 42.059 -0.002 0.000 1.284 119 L HN 0.008 nan 8.230 nan 0.000 0.418 133 R N 1.202 121.706 120.500 0.007 0.000 2.064 133 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 133 R C 1.824 178.134 176.300 0.016 0.000 1.144 133 R CA 1.626 57.732 56.100 0.010 0.000 0.932 133 R CB -0.208 30.097 30.300 0.008 0.000 0.833 133 R HN 0.449 nan 8.270 nan 0.000 0.429 134 E N 0.195 120.404 120.200 0.015 0.000 2.474 134 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 134 E C 1.668 178.283 176.600 0.025 0.000 1.041 134 E CA 0.544 56.957 56.400 0.022 0.000 0.874 134 E CB 0.137 29.849 29.700 0.019 0.000 0.914 134 E HN 0.183 nan 8.360 nan 0.000 0.498 135 A N 2.818 125.648 122.820 0.016 0.000 1.877 135 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 135 A C 2.441 180.045 177.584 0.034 0.000 1.186 135 A CA 2.031 54.074 52.037 0.010 0.000 0.620 135 A CB -0.757 18.238 19.000 -0.007 0.000 0.822 135 A HN 0.523 nan 8.150 nan 0.000 0.443 136 M N -1.519 118.105 119.600 0.040 0.000 2.229 136 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 136 M C 1.620 177.967 176.300 0.079 0.000 1.063 136 M CA 2.039 57.376 55.300 0.063 0.000 1.114 136 M CB -0.729 31.900 32.600 0.048 0.000 1.387 136 M HN 0.381 nan 8.290 nan 0.000 0.420 137 E N 1.453 121.690 120.200 0.062 0.000 2.038 137 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 137 E C 2.252 178.904 176.600 0.087 0.000 1.000 137 E CA 2.335 58.774 56.400 0.065 0.000 0.803 137 E CB -0.220 29.509 29.700 0.047 0.000 0.750 137 E HN 0.775 nan 8.360 nan 0.000 0.448 138 T N -0.930 113.675 114.554 0.084 0.000 2.904 138 T HA 0.036 4.386 4.350 -0.000 0.000 0.267 138 T C 2.033 176.829 174.700 0.160 0.000 1.059 138 T CA 0.882 63.045 62.100 0.104 0.000 1.137 138 T CB -0.110 68.806 68.868 0.080 0.000 0.879 138 T HN 0.155 nan 8.240 nan 0.000 0.467 139 A N 1.746 124.673 122.820 0.179 0.000 1.877 139 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 139 A C 2.623 180.345 177.584 0.230 0.000 1.186 139 A CA 2.067 54.281 52.037 0.296 0.000 0.620 139 A CB -1.538 17.640 19.000 0.298 0.000 0.822 139 A HN 0.502 nan 8.150 nan 0.000 0.443 140 T N 0.194 114.866 114.554 0.196 0.000 2.652 140 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 140 T C 2.187 177.050 174.700 0.272 0.000 1.039 140 T CA 1.914 64.162 62.100 0.246 0.000 1.153 140 T CB -0.432 68.547 68.868 0.184 0.000 0.863 140 T HN 0.592 nan 8.240 nan 0.000 0.428 141 A N 0.841 123.776 122.820 0.191 0.000 1.968 141 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 141 A C 2.058 179.747 177.584 0.175 0.000 1.169 141 A CA 1.862 54.002 52.037 0.171 0.000 0.638 141 A CB -0.562 18.512 19.000 0.123 0.000 0.812 141 A HN 0.518 nan 8.150 nan 0.000 0.446 142 D N -0.159 120.349 120.400 0.179 0.000 2.110 142 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 142 D C 1.877 178.250 176.300 0.122 0.000 0.975 142 D CA 1.093 55.195 54.000 0.171 0.000 0.839 142 D CB -0.194 40.757 40.800 0.253 0.000 0.996 142 D HN 0.352 nan 8.370 nan 0.000 0.464 143 L N -0.651 120.612 121.223 0.066 0.000 2.017 143 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 143 L C 2.356 179.175 176.870 -0.084 0.000 1.073 143 L CA 0.914 55.703 54.840 -0.085 0.000 0.745 143 L CB -0.474 41.453 42.059 -0.220 0.000 0.894 143 L HN 0.080 nan 8.230 nan 0.000 0.432 144 F N 0.046 120.003 119.950 0.011 0.000 2.206 144 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 144 F C 2.396 178.198 175.800 0.003 0.000 1.090 144 F CA 1.269 59.265 58.000 -0.006 0.000 1.323 144 F CB -1.013 37.981 39.000 -0.009 0.000 1.028 144 F HN -0.008 nan 8.300 nan 0.000 0.492 145 G N -0.476 108.453 108.800 0.215 0.000 2.453 145 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 145 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 145 G C 1.845 176.808 174.900 0.105 0.000 1.201 145 G CA 1.291 46.483 45.100 0.153 0.000 0.784 145 G HN 0.428 nan 8.290 nan 0.000 0.545 146 S N 1.031 116.778 115.700 0.079 0.000 2.356 146 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 146 S C 2.027 176.652 174.600 0.041 0.000 1.032 146 S CA 1.570 59.803 58.200 0.057 0.000 1.005 146 S CB -0.489 62.753 63.200 0.070 0.000 0.867 146 S HN 0.371 nan 8.310 nan 0.000 0.449 147 N N 1.501 120.214 118.700 0.022 0.000 2.446 147 N HA 0.253 4.992 4.740 -0.000 0.000 0.179 147 N C 1.305 176.804 175.510 -0.019 0.000 1.054 147 N CA 1.106 54.143 53.050 -0.022 0.000 0.905 147 N CB 0.186 38.611 38.487 -0.103 0.000 0.973 147 N HN 0.681 nan 8.380 nan 0.000 0.448 148 A N -0.214 122.625 122.820 0.032 0.000 1.690 148 A HA 0.288 4.608 4.320 -0.000 0.000 0.213 148 A C 1.788 179.392 177.584 0.034 0.000 1.785 148 A CA -0.251 51.812 52.037 0.043 0.000 1.230 148 A CB -0.046 19.017 19.000 0.104 0.000 1.175 148 A HN -0.010 nan 8.150 nan 0.000 0.468 149 I N 0.789 121.389 120.570 0.049 0.000 2.233 149 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 149 I C 2.928 179.047 176.117 0.003 0.000 1.093 149 I CA 1.236 62.511 61.300 -0.042 0.000 1.380 149 I CB -0.465 37.540 38.000 0.009 0.000 1.067 149 I HN 0.364 nan 8.210 nan 0.000 0.413 150 A N 1.811 124.701 122.820 0.118 0.000 1.865 150 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 150 A C 0.052 177.704 177.584 0.114 0.000 1.191 150 A CA 1.890 54.028 52.037 0.167 0.000 0.623 150 A CB -2.030 17.029 19.000 0.098 0.000 0.826 150 A HN 0.267 nan 8.150 nan 0.000 0.444 151 P HA -0.202 nan 4.420 nan 0.000 0.216 151 P C 1.452 178.768 177.300 0.025 0.000 1.150 151 P CA 1.451 64.567 63.100 0.028 0.000 0.843 151 P CB -0.194 31.513 31.700 0.012 0.000 0.787 152 Y N -0.473 119.750 120.300 -0.128 0.000 2.114 152 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 152 Y C 2.021 177.855 175.900 -0.109 0.000 1.143 152 Y CA 1.574 59.550 58.100 -0.205 0.000 1.135 152 Y CB -1.126 37.089 38.460 -0.409 0.000 0.980 152 Y HN -0.205 nan 8.280 nan 0.000 0.499 153 F N 0.120 120.042 119.950 -0.048 0.000 2.171 153 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 153 F C 2.318 178.161 175.800 0.071 0.000 1.090 153 F CA 1.221 59.224 58.000 0.005 0.000 1.293 153 F CB -1.225 37.965 39.000 0.316 0.000 1.013 153 F HN 0.097 nan 8.300 nan 0.000 0.486 154 L N -0.464 120.891 121.223 0.221 0.000 2.017 154 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 154 L C 2.451 179.401 176.870 0.133 0.000 1.073 154 L CA 1.312 56.248 54.840 0.159 0.000 0.745 154 L CB -0.641 41.473 42.059 0.092 0.000 0.894 154 L HN 0.100 nan 8.230 nan 0.000 0.432 155 I N -0.370 120.212 120.570 0.020 0.000 2.226 155 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 155 I C 2.666 178.812 176.117 0.047 0.000 1.100 155 I CA 1.280 62.571 61.300 -0.015 0.000 1.374 155 I CB -0.298 37.645 38.000 -0.095 0.000 1.057 155 I HN 0.263 nan 8.210 nan 0.000 0.413 156 K N 1.280 121.645 120.400 -0.059 0.000 2.009 156 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 156 K C 2.236 178.940 176.600 0.174 0.000 1.049 156 K CA 1.734 58.013 56.287 -0.014 0.000 0.929 156 K CB -0.164 32.252 32.500 -0.141 0.000 0.714 156 K HN 0.282 nan 8.250 nan 0.000 0.440 157 A N 0.730 123.698 122.820 0.247 0.000 1.883 157 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 157 A C 2.052 179.781 177.584 0.242 0.000 1.186 157 A CA 1.623 53.797 52.037 0.229 0.000 0.624 157 A CB -0.963 18.137 19.000 0.167 0.000 0.822 157 A HN 0.527 nan 8.150 nan 0.000 0.444 158 F N 1.072 121.085 119.950 0.105 0.000 2.091 158 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 158 F C 2.541 178.362 175.800 0.034 0.000 1.103 158 F CA 1.497 59.559 58.000 0.102 0.000 1.228 158 F CB -0.552 38.497 39.000 0.081 0.000 0.984 158 F HN 0.250 nan 8.300 nan 0.000 0.477 159 A N -0.908 122.122 122.820 0.351 0.000 1.933 159 A HA -0.274 4.045 4.320 -0.000 0.000 0.218 159 A C 2.052 179.661 177.584 0.041 0.000 1.175 159 A CA 1.961 54.100 52.037 0.171 0.000 0.628 159 A CB -1.415 17.666 19.000 0.135 0.000 0.814 159 A HN 0.697 nan 8.150 nan 0.000 0.444 160 H N -0.388 118.676 119.070 -0.009 0.000 2.353 160 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 160 H C 2.206 177.454 175.328 -0.132 0.000 1.090 160 H CA 1.892 57.912 56.048 -0.046 0.000 1.327 160 H CB 0.038 29.799 29.762 -0.001 0.000 1.383 160 H HN 0.251 nan 8.280 nan 0.000 0.508 161 R N 0.117 120.477 120.500 -0.234 0.000 2.092 161 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 161 R C 2.486 178.558 176.300 -0.381 0.000 1.119 161 R CA 1.104 56.927 56.100 -0.461 0.000 0.970 161 R CB -0.906 28.974 30.300 -0.701 0.000 0.864 161 R HN 0.320 nan 8.270 nan 0.000 0.440 162 V N 1.385 121.100 119.914 -0.332 0.000 2.270 162 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 162 V C 2.577 178.547 176.094 -0.208 0.000 1.043 162 V CA 1.885 63.994 62.300 -0.318 0.000 1.014 162 V CB -0.973 30.498 31.823 -0.586 0.000 0.645 162 V HN 0.304 nan 8.190 nan 0.000 0.447 163 A N 0.604 123.302 122.820 -0.202 0.000 1.940 163 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 163 A C 2.291 179.764 177.584 -0.184 0.000 1.176 163 A CA 1.953 53.897 52.037 -0.154 0.000 0.631 163 A CB -1.100 17.825 19.000 -0.125 0.000 0.814 163 A HN 0.576 nan 8.150 nan 0.000 0.446 164 G N -1.455 107.170 108.800 -0.292 0.000 2.744 164 G HA2 0.217 4.176 3.960 -0.000 0.000 0.211 164 G HA3 0.217 4.176 3.960 -0.000 0.000 0.211 164 G C 0.540 175.326 174.900 -0.190 0.000 1.143 164 G CA 0.848 45.778 45.100 -0.282 0.000 0.788 164 G HN 0.392 nan 8.290 nan 0.000 0.534 165 T N 2.693 117.161 114.554 -0.143 0.000 2.780 165 T HA 0.403 4.753 4.350 -0.000 0.000 0.294 165 T C -2.471 172.206 174.700 -0.039 0.000 0.949 165 T CA -0.971 61.091 62.100 -0.062 0.000 1.074 165 T CB 1.902 70.788 68.868 0.031 0.000 0.910 165 T HN -0.102 nan 8.240 nan 0.000 0.501 166 P HA 0.138 nan 4.420 nan 0.000 0.265 166 P C 0.603 177.928 177.300 0.041 0.000 1.193 166 P CA -0.129 62.941 63.100 -0.049 0.000 0.765 166 P CB 0.423 32.032 31.700 -0.151 0.000 0.823 167 A N 5.488 128.336 122.820 0.047 0.000 1.915 167 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 167 A C 1.806 179.461 177.584 0.118 0.000 1.198 167 A CA 2.436 54.520 52.037 0.078 0.000 0.647 167 A CB -1.157 17.876 19.000 0.055 0.000 0.825 167 A HN 0.700 nan 8.150 nan 0.000 0.456 168 K N -1.749 118.742 120.400 0.151 0.000 2.209 168 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 168 K C 1.143 177.867 176.600 0.206 0.000 1.048 168 K CA 1.735 58.129 56.287 0.179 0.000 0.940 168 K CB -0.409 32.211 32.500 0.200 0.000 0.729 168 K HN 0.593 nan 8.250 nan 0.000 0.451 169 H N 0.252 119.341 119.070 0.031 0.000 2.586 169 H HA 0.266 4.822 4.556 -0.000 0.000 0.273 169 H C -0.135 175.229 175.328 0.060 0.000 0.997 169 H CA -0.432 55.638 56.048 0.036 0.000 1.177 169 H CB 0.282 30.067 29.762 0.038 0.000 1.471 169 H HN 0.058 nan 8.280 nan 0.000 0.538 170 R N 0.269 120.883 120.500 0.191 0.000 2.641 170 R HA 0.320 4.660 4.340 -0.000 0.000 0.269 170 R C 0.968 177.314 176.300 0.077 0.000 1.074 170 R CA 0.029 56.262 56.100 0.222 0.000 1.133 170 R CB 0.632 31.102 30.300 0.282 0.000 1.029 170 R HN 0.279 nan 8.270 nan 0.000 0.488 171 G N -0.475 108.271 108.800 -0.089 0.000 2.683 171 G HA2 0.060 4.020 3.960 -0.000 0.000 0.260 171 G HA3 0.060 4.020 3.960 -0.000 0.000 0.260 171 G C 0.560 175.250 174.900 -0.350 0.000 1.238 171 G CA -0.199 44.670 45.100 -0.386 0.000 0.934 171 G HN 0.680 nan 8.290 nan 0.000 0.534 172 T N -3.131 111.250 114.554 -0.288 0.000 3.084 172 T HA 0.228 4.578 4.350 -0.000 0.000 0.270 172 T C 0.467 175.087 174.700 -0.134 0.000 1.008 172 T CA -0.242 61.768 62.100 -0.150 0.000 0.900 172 T CB 0.148 68.962 68.868 -0.090 0.000 1.084 172 T HN 0.413 nan 8.240 nan 0.000 0.538 173 N N 0.611 119.173 118.700 -0.230 0.000 2.700 173 N HA 0.228 4.968 4.740 -0.000 0.000 0.242 173 N C -1.909 173.572 175.510 -0.049 0.000 1.541 173 N CA -0.498 52.495 53.050 -0.094 0.000 0.764 173 N CB 0.090 38.541 38.487 -0.059 0.000 1.319 173 N HN 0.190 nan 8.380 nan 0.000 0.518 174 Y N 0.477 120.853 120.300 0.127 0.000 2.359 174 Y HA 0.461 5.011 4.550 -0.000 0.000 0.334 174 Y C 0.758 176.743 175.900 0.142 0.000 1.058 174 Y CA -0.154 58.078 58.100 0.220 0.000 1.244 174 Y CB 1.342 39.973 38.460 0.285 0.000 1.187 174 Y HN 0.212 nan 8.280 nan 0.000 0.510 175 S N 4.798 120.666 115.700 0.279 0.000 2.677 175 S HA 0.665 5.135 4.470 -0.000 0.000 0.283 175 S C -1.174 173.375 174.600 -0.085 0.000 1.159 175 S CA -0.599 57.639 58.200 0.064 0.000 1.001 175 S CB 0.238 63.455 63.200 0.028 0.000 1.032 175 S HN 0.542 nan 8.310 nan 0.000 0.487 176 I N 5.333 125.802 120.570 -0.169 0.000 2.378 176 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 176 I C -0.657 175.375 176.117 -0.140 0.000 0.992 176 I CA -0.787 60.364 61.300 -0.249 0.000 1.154 176 I CB 1.594 39.377 38.000 -0.361 0.000 1.315 176 I HN 0.470 nan 8.210 nan 0.000 0.448 177 I N 5.487 125.986 120.570 -0.118 0.000 2.436 177 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 177 I C -0.626 175.453 176.117 -0.063 0.000 1.010 177 I CA -0.622 60.633 61.300 -0.075 0.000 1.098 177 I CB 1.607 39.572 38.000 -0.059 0.000 1.266 177 I HN 0.515 nan 8.210 nan 0.000 0.434 178 N N 6.902 125.572 118.700 -0.050 0.000 2.419 178 N HA 0.381 5.121 4.740 -0.000 0.000 0.277 178 N C -0.377 175.117 175.510 -0.027 0.000 1.006 178 N CA -0.637 52.390 53.050 -0.040 0.000 0.923 178 N CB 1.831 40.294 38.487 -0.041 0.000 1.140 178 N HN 0.364 nan 8.380 nan 0.000 0.488 179 M N 2.754 122.342 119.600 -0.019 0.000 2.193 179 M HA 0.153 4.633 4.480 -0.000 0.000 0.342 179 M C 0.566 176.855 176.300 -0.019 0.000 1.413 179 M CA -0.488 54.806 55.300 -0.011 0.000 1.191 179 M CB -0.331 32.270 32.600 0.002 0.000 1.633 179 M HN 0.300 nan 8.290 nan 0.000 0.458 180 V N 0.039 119.938 119.914 -0.024 0.000 3.859 180 V HA 0.680 4.800 4.120 -0.000 0.000 0.277 180 V C -0.207 175.872 176.094 -0.025 0.000 1.173 180 V CA -0.697 61.579 62.300 -0.041 0.000 0.872 180 V CB 1.521 33.317 31.823 -0.044 0.000 1.240 180 V HN 0.687 nan 8.190 nan 0.000 0.437 181 D N -1.124 119.256 120.400 -0.032 0.000 2.686 181 D HA 0.597 5.237 4.640 -0.000 0.000 0.249 181 D C 0.557 176.851 176.300 -0.010 0.000 1.260 181 D CA 0.063 54.062 54.000 -0.003 0.000 0.910 181 D CB 2.029 42.847 40.800 0.030 0.000 1.323 181 D HN 0.833 nan 8.370 nan 0.000 0.561 182 A N 3.995 126.815 122.820 -0.000 0.000 2.070 182 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 182 A C 1.644 179.213 177.584 -0.026 0.000 1.159 182 A CA 1.070 53.103 52.037 -0.007 0.000 0.656 182 A CB -0.156 18.850 19.000 0.011 0.000 0.800 182 A HN 0.579 nan 8.150 nan 0.000 0.453 183 M N -0.121 119.466 119.600 -0.021 0.000 2.441 183 M HA 0.010 4.490 4.480 -0.000 0.000 0.244 183 M C 1.890 178.167 176.300 -0.039 0.000 1.122 183 M CA 1.383 56.646 55.300 -0.061 0.000 1.041 183 M CB -1.329 31.233 32.600 -0.063 0.000 1.438 183 M HN 0.601 nan 8.290 nan 0.000 0.484 184 T N -1.314 113.233 114.554 -0.011 0.000 2.929 184 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 184 T C 1.422 176.110 174.700 -0.020 0.000 1.085 184 T CA 1.175 63.273 62.100 -0.003 0.000 1.125 184 T CB -0.381 68.464 68.868 -0.039 0.000 0.874 184 T HN 0.245 nan 8.240 nan 0.000 0.494 185 N N 1.648 120.326 118.700 -0.036 0.000 2.494 185 N HA 0.023 4.763 4.740 -0.000 0.000 0.182 185 N C 0.440 175.924 175.510 -0.043 0.000 1.076 185 N CA 0.498 53.526 53.050 -0.037 0.000 0.908 185 N CB 0.006 38.469 38.487 -0.040 0.000 0.967 185 N HN 0.657 nan 8.380 nan 0.000 0.449 186 Q N 0.602 120.367 119.800 -0.059 0.000 2.815 186 Q HA 0.316 4.656 4.340 -0.000 0.000 0.329 186 Q C -2.509 173.465 176.000 -0.044 0.000 1.037 186 Q CA -1.611 54.150 55.803 -0.070 0.000 1.002 186 Q CB 1.212 29.870 28.738 -0.133 0.000 1.274 186 Q HN 0.030 nan 8.270 nan 0.000 0.452 187 P HA -0.151 nan 4.420 nan 0.000 0.263 187 P C -0.806 176.523 177.300 0.048 0.000 1.168 187 P CA -0.076 63.047 63.100 0.039 0.000 0.759 187 P CB 0.471 32.200 31.700 0.048 0.000 0.782 188 L N 5.109 126.379 121.223 0.079 0.000 2.361 188 L HA 0.162 4.502 4.340 -0.000 0.000 0.278 188 L C -0.234 176.757 176.870 0.202 0.000 1.113 188 L CA -0.487 54.403 54.840 0.084 0.000 0.849 188 L CB -0.148 41.885 42.059 -0.044 0.000 1.155 188 L HN 0.207 nan 8.230 nan 0.000 0.452 189 L N 6.662 127.979 121.223 0.158 0.000 2.660 189 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 189 L C 1.189 178.174 176.870 0.192 0.000 1.194 189 L CA 1.735 56.660 54.840 0.142 0.000 0.945 189 L CB 0.050 42.166 42.059 0.095 0.000 1.212 189 L HN 0.908 nan 8.230 nan 0.000 0.490 190 G N 3.281 112.145 108.800 0.106 0.000 2.179 190 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 190 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 190 G C 0.243 175.028 174.900 -0.190 0.000 0.990 190 G CA 0.226 45.295 45.100 -0.053 0.000 0.646 190 G HN 0.578 nan 8.290 nan 0.000 0.517 191 Y N 1.604 121.891 120.300 -0.021 0.000 2.751 191 Y HA 0.354 4.904 4.550 -0.000 0.000 0.289 191 Y C 2.295 178.213 175.900 0.030 0.000 1.110 191 Y CA 0.556 58.636 58.100 -0.034 0.000 1.251 191 Y CB 0.177 38.610 38.460 -0.045 0.000 1.178 191 Y HN 0.174 nan 8.280 nan 0.000 0.540 192 T N 0.454 115.067 114.554 0.098 0.000 2.653 192 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 192 T C 2.012 176.732 174.700 0.033 0.000 1.035 192 T CA 1.809 63.952 62.100 0.071 0.000 1.154 192 T CB -0.068 68.827 68.868 0.044 0.000 0.862 192 T HN 0.359 nan 8.240 nan 0.000 0.441 193 I N -0.058 120.511 120.570 -0.002 0.000 2.252 193 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 193 I C 2.298 178.250 176.117 -0.274 0.000 1.102 193 I CA 1.464 62.692 61.300 -0.121 0.000 1.385 193 I CB -0.839 37.112 38.000 -0.081 0.000 1.064 193 I HN 0.306 nan 8.210 nan 0.000 0.414 194 Y N 2.341 122.511 120.300 -0.217 0.000 2.128 194 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 194 Y C 2.696 178.519 175.900 -0.128 0.000 1.154 194 Y CA 2.305 60.303 58.100 -0.171 0.000 1.149 194 Y CB -0.663 37.803 38.460 0.010 0.000 0.976 194 Y HN 0.015 nan 8.280 nan 0.000 0.505 195 T N 1.016 115.535 114.554 -0.058 0.000 2.867 195 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 195 T C 1.868 176.445 174.700 -0.205 0.000 1.057 195 T CA 1.782 63.802 62.100 -0.135 0.000 1.136 195 T CB -0.243 68.663 68.868 0.064 0.000 0.874 195 T HN 0.396 nan 8.240 nan 0.000 0.466 196 M N 0.607 120.096 119.600 -0.186 0.000 2.156 196 M HA 0.016 4.495 4.480 -0.000 0.000 0.264 196 M C 2.796 178.977 176.300 -0.198 0.000 1.067 196 M CA 1.343 56.575 55.300 -0.114 0.000 1.131 196 M CB -0.347 32.266 32.600 0.022 0.000 1.368 196 M HN 0.292 nan 8.290 nan 0.000 0.416 197 A N 0.349 122.839 122.820 -0.551 0.000 1.902 197 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 197 A C 2.112 179.523 177.584 -0.288 0.000 1.181 197 A CA 1.467 53.205 52.037 -0.499 0.000 0.623 197 A CB -0.438 18.137 19.000 -0.708 0.000 0.818 197 A HN 0.265 nan 8.150 nan 0.000 0.443 198 K N -0.447 119.708 120.400 -0.410 0.000 2.097 198 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 198 K C 2.086 178.581 176.600 -0.175 0.000 1.049 198 K CA 1.270 57.366 56.287 -0.319 0.000 0.933 198 K CB -1.017 31.215 32.500 -0.446 0.000 0.717 198 K HN 0.488 nan 8.250 nan 0.000 0.442 199 G N 1.083 109.797 108.800 -0.144 0.000 2.422 199 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 199 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 199 G C 1.703 176.576 174.900 -0.046 0.000 1.146 199 G CA 1.103 46.158 45.100 -0.075 0.000 0.769 199 G HN 0.375 nan 8.290 nan 0.000 0.547 200 A N 0.411 123.216 122.820 -0.024 0.000 1.898 200 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 200 A C 2.332 179.901 177.584 -0.025 0.000 1.181 200 A CA 1.583 53.621 52.037 0.002 0.000 0.620 200 A CB -0.447 18.602 19.000 0.082 0.000 0.819 200 A HN 0.402 nan 8.150 nan 0.000 0.442 201 L N 0.263 121.460 121.223 -0.043 0.000 2.042 201 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 201 L C 2.167 179.012 176.870 -0.041 0.000 1.076 201 L CA 2.429 57.243 54.840 -0.044 0.000 0.749 201 L CB -0.704 41.316 42.059 -0.065 0.000 0.893 201 L HN 0.538 nan 8.230 nan 0.000 0.432 202 E N -0.819 119.352 120.200 -0.049 0.000 2.085 202 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 202 E C 2.084 178.665 176.600 -0.031 0.000 0.994 202 E CA 1.076 57.452 56.400 -0.040 0.000 0.801 202 E CB -0.576 29.099 29.700 -0.042 0.000 0.743 202 E HN 0.673 nan 8.360 nan 0.000 0.453 203 G N 1.261 110.042 108.800 -0.031 0.000 2.422 203 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 203 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 203 G C 1.546 176.432 174.900 -0.023 0.000 1.146 203 G CA 0.646 45.729 45.100 -0.029 0.000 0.769 203 G HN 0.159 nan 8.290 nan 0.000 0.547 204 L N 1.086 122.297 121.223 -0.019 0.000 2.056 204 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 204 L C 2.826 179.694 176.870 -0.002 0.000 1.078 204 L CA 2.596 57.437 54.840 0.002 0.000 0.749 204 L CB -1.104 40.966 42.059 0.018 0.000 0.901 204 L HN 0.170 nan 8.230 nan 0.000 0.433 205 T N -0.073 114.471 114.554 -0.017 0.000 2.665 205 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 205 T C 2.002 176.689 174.700 -0.022 0.000 1.035 205 T CA 1.974 64.059 62.100 -0.025 0.000 1.151 205 T CB -0.242 68.609 68.868 -0.029 0.000 0.862 205 T HN 0.398 nan 8.240 nan 0.000 0.438 206 R N 0.480 120.968 120.500 -0.020 0.000 2.062 206 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 206 R C 2.989 179.281 176.300 -0.014 0.000 1.125 206 R CA 1.228 57.317 56.100 -0.019 0.000 0.966 206 R CB -0.519 29.770 30.300 -0.019 0.000 0.861 206 R HN 0.252 nan 8.270 nan 0.000 0.433 207 S N 0.608 116.303 115.700 -0.009 0.000 2.368 207 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 207 S C 2.050 176.654 174.600 0.007 0.000 1.030 207 S CA 1.254 59.454 58.200 -0.000 0.000 0.999 207 S CB -0.104 63.098 63.200 0.004 0.000 0.844 207 S HN 0.427 nan 8.310 nan 0.000 0.459 208 A N 1.427 124.252 122.820 0.009 0.000 1.902 208 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 208 A C 2.469 180.047 177.584 -0.009 0.000 1.181 208 A CA 1.845 53.885 52.037 0.004 0.000 0.623 208 A CB -1.440 17.556 19.000 -0.006 0.000 0.818 208 A HN 0.734 nan 8.150 nan 0.000 0.443 209 A N -0.406 122.402 122.820 -0.019 0.000 1.892 209 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 209 A C 2.178 179.749 177.584 -0.021 0.000 1.188 209 A CA 1.934 53.956 52.037 -0.025 0.000 0.631 209 A CB -0.698 18.282 19.000 -0.034 0.000 0.822 209 A HN 0.710 nan 8.150 nan 0.000 0.447 210 L N -0.259 120.954 121.223 -0.017 0.000 2.027 210 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 210 L C 2.362 179.229 176.870 -0.005 0.000 1.074 210 L CA 2.743 57.575 54.840 -0.014 0.000 0.745 210 L CB -0.521 41.531 42.059 -0.011 0.000 0.898 210 L HN 0.607 nan 8.230 nan 0.000 0.433 211 E N -0.911 119.291 120.200 0.002 0.000 2.152 211 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 211 E C 1.965 178.572 176.600 0.011 0.000 0.983 211 E CA 0.896 57.302 56.400 0.010 0.000 0.818 211 E CB -0.076 29.635 29.700 0.018 0.000 0.758 211 E HN 0.588 nan 8.360 nan 0.000 0.467 212 L N 0.026 121.255 121.223 0.010 0.000 2.567 212 L HA 0.233 4.573 4.340 -0.000 0.000 0.225 212 L C 2.377 179.257 176.870 0.017 0.000 1.119 212 L CA 0.260 55.109 54.840 0.016 0.000 0.871 212 L CB -0.136 41.937 42.059 0.022 0.000 1.036 212 L HN 0.164 nan 8.230 nan 0.000 0.459 213 A N 1.639 124.462 122.820 0.005 0.000 1.903 213 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 213 A C -0.012 177.581 177.584 0.015 0.000 1.191 213 A CA 1.938 53.975 52.037 0.001 0.000 0.638 213 A CB -1.775 17.215 19.000 -0.018 0.000 0.823 213 A HN 0.287 nan 8.150 nan 0.000 0.451 214 P HA -0.103 nan 4.420 nan 0.000 0.219 214 P C 0.959 178.277 177.300 0.030 0.000 1.146 214 P CA 0.841 63.953 63.100 0.021 0.000 0.808 214 P CB -0.097 31.612 31.700 0.015 0.000 0.779 215 L N -1.084 120.157 121.223 0.030 0.000 2.627 215 L HA 0.096 4.436 4.340 -0.000 0.000 0.232 215 L C 0.454 177.376 176.870 0.087 0.000 1.150 215 L CA 0.216 55.078 54.840 0.037 0.000 0.917 215 L CB -0.786 41.269 42.059 -0.007 0.000 1.104 215 L HN 0.026 nan 8.230 nan 0.000 0.445 216 Q N 0.044 119.896 119.800 0.086 0.000 2.481 216 Q HA -0.211 4.129 4.340 -0.000 0.000 0.272 216 Q C -0.150 175.952 176.000 0.170 0.000 1.157 216 Q CA 0.702 56.574 55.803 0.116 0.000 0.935 216 Q CB -1.810 27.011 28.738 0.138 0.000 1.338 216 Q HN 0.527 nan 8.270 nan 0.000 0.494 217 I N 1.471 122.119 120.570 0.130 0.000 2.304 217 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 217 I C 0.648 176.809 176.117 0.073 0.000 1.018 217 I CA -0.307 61.087 61.300 0.157 0.000 1.260 217 I CB 0.827 38.907 38.000 0.134 0.000 1.390 217 I HN -0.001 nan 8.210 nan 0.000 0.475 218 R N 5.272 125.811 120.500 0.065 0.000 2.357 218 R HA 0.613 4.953 4.340 -0.000 0.000 0.296 218 R C -0.999 175.283 176.300 -0.031 0.000 1.052 218 R CA -0.650 55.452 56.100 0.004 0.000 0.988 218 R CB 1.647 31.945 30.300 -0.003 0.000 1.025 218 R HN 0.352 nan 8.270 nan 0.000 0.469 219 V N 3.612 123.499 119.914 -0.045 0.000 2.482 219 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 219 V C -0.423 175.642 176.094 -0.049 0.000 1.026 219 V CA -0.896 61.367 62.300 -0.062 0.000 0.856 219 V CB 1.391 33.177 31.823 -0.062 0.000 1.001 219 V HN 0.791 nan 8.190 nan 0.000 0.424 220 N N 2.095 120.766 118.700 -0.049 0.000 2.761 220 N HA 0.771 5.511 4.740 -0.000 0.000 0.283 220 N C -0.331 175.161 175.510 -0.030 0.000 1.377 220 N CA -0.379 52.652 53.050 -0.032 0.000 0.791 220 N CB 2.841 41.315 38.487 -0.022 0.000 1.540 220 N HN 0.795 nan 8.380 nan 0.000 0.539 221 G N -0.479 108.311 108.800 -0.017 0.000 2.571 221 G HA2 0.587 4.547 3.960 -0.000 0.000 0.304 221 G HA3 0.587 4.547 3.960 -0.000 0.000 0.304 221 G C -1.390 173.508 174.900 -0.003 0.000 1.314 221 G CA -0.300 44.790 45.100 -0.016 0.000 0.975 221 G HN 0.247 nan 8.290 nan 0.000 0.485 222 V N 0.535 120.447 119.914 -0.003 0.000 2.483 222 V HA 0.752 4.872 4.120 -0.000 0.000 0.297 222 V C 0.436 176.531 176.094 0.002 0.000 1.027 222 V CA -0.477 61.828 62.300 0.008 0.000 0.855 222 V CB 1.863 33.695 31.823 0.015 0.000 0.995 222 V HN 1.050 nan 8.190 nan 0.000 0.424 223 G N 5.742 114.545 108.800 0.004 0.000 2.671 223 G HA2 0.651 4.611 3.960 -0.000 0.000 0.318 223 G HA3 0.651 4.611 3.960 -0.000 0.000 0.318 223 G C -2.948 171.958 174.900 0.009 0.000 1.250 223 G CA -1.462 43.638 45.100 0.001 0.000 1.028 223 G HN 0.485 nan 8.290 nan 0.000 0.501 224 P HA 0.208 nan 4.420 nan 0.000 0.272 224 P C 0.920 178.233 177.300 0.021 0.000 1.240 224 P CA 0.016 63.122 63.100 0.010 0.000 0.791 224 P CB 1.646 33.342 31.700 -0.005 0.000 0.978 225 G N 0.580 109.405 108.800 0.041 0.000 2.571 225 G HA2 0.278 4.238 3.960 -0.000 0.000 0.225 225 G HA3 0.278 4.238 3.960 -0.000 0.000 0.225 225 G C -0.557 174.376 174.900 0.055 0.000 1.731 225 G CA -0.126 45.034 45.100 0.100 0.000 0.858 225 G HN 0.363 nan 8.290 nan 0.000 0.611 226 L N 1.702 122.929 121.223 0.007 0.000 2.319 226 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 226 L C -0.949 175.895 176.870 -0.043 0.000 1.005 226 L CA -0.349 54.458 54.840 -0.054 0.000 0.828 226 L CB 2.193 44.178 42.059 -0.124 0.000 1.227 226 L HN 0.097 nan 8.230 nan 0.000 0.415 227 S N 1.293 116.965 115.700 -0.047 0.000 2.557 227 S HA 0.385 4.855 4.470 -0.000 0.000 0.291 227 S C -0.013 174.566 174.600 -0.035 0.000 1.116 227 S CA -0.677 57.505 58.200 -0.031 0.000 0.992 227 S CB 2.204 65.390 63.200 -0.023 0.000 1.028 227 S HN 0.647 nan 8.310 nan 0.000 0.484 228 V N 1.102 121.002 119.914 -0.023 0.000 5.825 228 V HA -0.201 3.919 4.120 -0.000 0.000 0.234 228 V C -0.219 175.864 176.094 -0.020 0.000 0.670 228 V CA 0.376 62.665 62.300 -0.018 0.000 0.559 228 V CB -2.262 29.554 31.823 -0.012 0.000 0.240 228 V HN 0.748 nan 8.190 nan 0.000 0.545 229 L N 1.897 123.109 121.223 -0.019 0.000 2.490 229 L HA 0.165 4.505 4.340 -0.000 0.000 0.274 229 L C 1.898 178.768 176.870 -0.000 0.000 1.201 229 L CA 0.312 55.145 54.840 -0.011 0.000 0.869 229 L CB 1.060 43.116 42.059 -0.004 0.000 1.123 229 L HN 0.454 nan 8.230 nan 0.000 0.484 230 V N 1.565 121.486 119.914 0.011 0.000 2.223 230 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 230 V C 0.595 176.698 176.094 0.016 0.000 1.045 230 V CA 1.691 64.005 62.300 0.022 0.000 1.004 230 V CB -0.599 31.251 31.823 0.046 0.000 0.641 230 V HN 1.052 nan 8.190 nan 0.000 0.457 241 H N 1.058 120.108 119.070 -0.032 0.000 2.448 241 H HA 0.028 4.584 4.556 -0.000 0.000 0.292 241 H C 2.763 178.009 175.328 -0.136 0.000 1.035 241 H CA 1.089 57.104 56.048 -0.056 0.000 1.349 241 H CB 0.374 30.110 29.762 -0.043 0.000 1.425 241 H HN 0.351 nan 8.280 nan 0.000 0.539 242 R N 0.681 121.183 120.500 0.004 0.000 2.115 242 R HA -0.069 4.270 4.340 -0.000 0.000 0.230 242 R C 2.255 178.512 176.300 -0.072 0.000 1.111 242 R CA 1.322 57.377 56.100 -0.074 0.000 0.976 242 R CB -0.467 29.807 30.300 -0.043 0.000 0.870 242 R HN 0.142 nan 8.270 nan 0.000 0.445 243 S N 0.538 116.220 115.700 -0.031 0.000 2.500 243 S HA -0.033 4.437 4.470 -0.000 0.000 0.239 243 S C 1.467 176.054 174.600 -0.021 0.000 0.989 243 S CA 0.610 58.800 58.200 -0.017 0.000 0.951 243 S CB -0.034 63.166 63.200 0.000 0.000 0.759 243 S HN 0.150 nan 8.310 nan 0.000 0.523 244 K N 1.133 121.504 120.400 -0.048 0.000 2.365 244 K HA 0.286 4.606 4.320 -0.000 0.000 0.197 244 K C 0.204 176.755 176.600 -0.082 0.000 1.042 244 K CA 0.024 56.292 56.287 -0.032 0.000 0.987 244 K CB -0.495 32.012 32.500 0.011 0.000 0.779 244 K HN 0.353 nan 8.250 nan 0.000 0.484 245 V N 3.538 123.340 119.914 -0.187 0.000 2.470 245 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 245 V C -1.531 174.532 176.094 -0.053 0.000 1.040 245 V CA -0.970 61.236 62.300 -0.156 0.000 1.008 245 V CB 1.095 32.805 31.823 -0.189 0.000 0.990 245 V HN 0.028 nan 8.190 nan 0.000 0.477 246 P HA -0.097 nan 4.420 nan 0.000 0.215 246 P C 0.299 177.541 177.300 -0.098 0.000 1.153 246 P CA 0.659 63.739 63.100 -0.032 0.000 0.853 246 P CB 0.202 31.893 31.700 -0.016 0.000 0.788 247 L N -0.427 120.694 121.223 -0.171 0.000 2.261 247 L HA 0.212 4.552 4.340 -0.000 0.000 0.289 247 L C -0.168 176.476 176.870 -0.376 0.000 1.059 247 L CA -0.394 54.200 54.840 -0.411 0.000 0.816 247 L CB -0.935 40.793 42.059 -0.552 0.000 1.191 247 L HN 0.124 nan 8.230 nan 0.000 0.431 248 Y N 2.185 122.476 120.300 -0.015 0.000 4.897 248 Y HA -0.368 4.182 4.550 -0.000 0.000 0.263 248 Y C 1.127 177.011 175.900 -0.026 0.000 0.945 248 Y CA 0.737 58.825 58.100 -0.019 0.000 1.858 248 Y CB -2.370 36.078 38.460 -0.021 0.000 1.296 248 Y HN 0.734 nan 8.280 nan 0.000 0.490 249 Q N -0.534 119.306 119.800 0.066 0.000 2.453 249 Q HA -0.221 4.119 4.340 -0.000 0.000 0.294 249 Q C 0.256 176.269 176.000 0.022 0.000 1.295 249 Q CA 1.738 57.553 55.803 0.020 0.000 0.853 249 Q CB -1.153 27.598 28.738 0.022 0.000 1.193 249 Q HN 0.838 nan 8.270 nan 0.000 0.461 250 R N -1.194 119.326 120.500 0.033 0.000 2.692 250 R HA 0.575 4.915 4.340 -0.000 0.000 0.269 250 R C -1.295 175.000 176.300 -0.007 0.000 1.030 250 R CA -0.873 55.233 56.100 0.011 0.000 0.882 250 R CB 1.061 31.380 30.300 0.032 0.000 1.250 250 R HN 0.020 nan 8.270 nan 0.000 0.465 251 D N 1.275 121.656 120.400 -0.031 0.000 2.361 251 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 251 D C -0.197 176.104 176.300 0.001 0.000 1.200 251 D CA -0.215 53.764 54.000 -0.034 0.000 0.915 251 D CB 0.970 41.746 40.800 -0.040 0.000 1.170 251 D HN 0.614 nan 8.370 nan 0.000 0.444 252 S N -0.411 115.292 115.700 0.006 0.000 2.652 252 S HA 0.410 4.880 4.470 -0.000 0.000 0.270 252 S C 0.320 174.921 174.600 0.002 0.000 1.243 252 S CA -0.712 57.500 58.200 0.021 0.000 0.999 252 S CB 0.956 64.176 63.200 0.033 0.000 0.973 252 S HN 0.689 nan 8.310 nan 0.000 0.544 253 S N 0.960 116.659 115.700 -0.001 0.000 2.614 253 S HA 0.569 5.039 4.470 -0.000 0.000 0.265 253 S C 1.362 175.962 174.600 -0.001 0.000 1.303 253 S CA -0.427 57.769 58.200 -0.008 0.000 1.000 253 S CB 0.521 63.711 63.200 -0.016 0.000 0.935 253 S HN 1.316 nan 8.310 nan 0.000 0.551 254 A N 1.588 124.407 122.820 -0.002 0.000 1.902 254 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 254 A C 2.401 179.990 177.584 0.008 0.000 1.181 254 A CA 1.749 53.788 52.037 0.003 0.000 0.623 254 A CB -1.705 17.297 19.000 0.004 0.000 0.818 254 A HN 1.363 nan 8.150 nan 0.000 0.443 255 A N 0.050 122.874 122.820 0.006 0.000 1.902 255 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 255 A C 1.822 179.415 177.584 0.015 0.000 1.181 255 A CA 1.639 53.682 52.037 0.010 0.000 0.623 255 A CB -0.609 18.395 19.000 0.006 0.000 0.818 255 A HN 0.645 nan 8.150 nan 0.000 0.443 256 E N -0.548 119.660 120.200 0.013 0.000 2.331 256 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 256 E C 1.669 178.285 176.600 0.027 0.000 1.008 256 E CA 1.143 57.556 56.400 0.022 0.000 0.843 256 E CB -0.144 29.574 29.700 0.030 0.000 0.761 256 E HN 0.497 nan 8.360 nan 0.000 0.507 257 V N 0.313 120.240 119.914 0.023 0.000 2.581 257 V HA -0.151 3.969 4.120 -0.000 0.000 0.240 257 V C 2.360 178.470 176.094 0.027 0.000 1.054 257 V CA 1.369 63.683 62.300 0.024 0.000 1.076 257 V CB 0.077 31.910 31.823 0.016 0.000 0.748 257 V HN 0.303 nan 8.190 nan 0.000 0.474 258 S N 0.332 116.046 115.700 0.023 0.000 2.382 258 S HA -0.259 4.211 4.470 -0.000 0.000 0.228 258 S C 1.576 176.198 174.600 0.037 0.000 1.027 258 S CA 1.705 59.919 58.200 0.024 0.000 0.991 258 S CB -0.575 62.637 63.200 0.019 0.000 0.823 258 S HN 0.553 nan 8.310 nan 0.000 0.469 259 D N 1.553 121.978 120.400 0.042 0.000 2.149 259 D HA -0.042 4.597 4.640 -0.000 0.000 0.198 259 D C 2.083 178.442 176.300 0.098 0.000 0.990 259 D CA 1.012 55.049 54.000 0.062 0.000 0.839 259 D CB -0.490 40.337 40.800 0.045 0.000 0.948 259 D HN 0.377 nan 8.370 nan 0.000 0.460 260 V N 0.619 120.583 119.914 0.084 0.000 2.358 260 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 260 V C 2.692 178.872 176.094 0.143 0.000 1.047 260 V CA 0.913 63.287 62.300 0.123 0.000 1.035 260 V CB -0.478 31.392 31.823 0.078 0.000 0.658 260 V HN 0.051 nan 8.190 nan 0.000 0.452 261 V N 0.056 120.014 119.914 0.074 0.000 2.287 261 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 261 V C 2.355 178.461 176.094 0.020 0.000 1.053 261 V CA 1.883 64.203 62.300 0.034 0.000 1.027 261 V CB -0.618 31.208 31.823 0.004 0.000 0.646 261 V HN 0.374 nan 8.190 nan 0.000 0.447 262 I N -0.428 120.166 120.570 0.039 0.000 2.179 262 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 262 I C 2.297 178.450 176.117 0.059 0.000 1.088 262 I CA 1.530 62.844 61.300 0.024 0.000 1.357 262 I CB -1.400 36.631 38.000 0.052 0.000 1.051 262 I HN 0.387 nan 8.210 nan 0.000 0.409 263 F N 1.769 121.724 119.950 0.007 0.000 2.095 263 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 263 F C 2.315 178.127 175.800 0.020 0.000 1.104 263 F CA 1.625 59.636 58.000 0.018 0.000 1.232 263 F CB -0.561 38.450 39.000 0.018 0.000 0.987 263 F HN -0.045 nan 8.300 nan 0.000 0.475 264 L N -0.657 120.473 121.223 -0.155 0.000 2.261 264 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 264 L C 2.311 179.048 176.870 -0.223 0.000 1.114 264 L CA 0.960 55.658 54.840 -0.235 0.000 0.777 264 L CB -0.918 41.122 42.059 -0.032 0.000 0.910 264 L HN 0.320 nan 8.230 nan 0.000 0.440 265 C N -0.862 118.342 119.300 -0.159 0.000 2.594 265 C HA 0.043 4.503 4.460 -0.000 0.000 0.265 265 C C 1.875 176.826 174.990 -0.066 0.000 1.351 265 C CA -0.187 58.772 59.018 -0.099 0.000 1.744 265 C CB -0.826 26.844 27.740 -0.117 0.000 1.890 265 C HN 0.563 nan 8.230 nan 0.000 0.551 266 S N 1.170 116.781 115.700 -0.149 0.000 2.593 266 S HA 0.153 4.623 4.470 -0.000 0.000 0.269 266 S C 1.163 175.681 174.600 -0.136 0.000 1.334 266 S CA 0.379 58.516 58.200 -0.104 0.000 1.015 266 S CB 0.907 64.044 63.200 -0.105 0.000 0.912 266 S HN 0.567 nan 8.310 nan 0.000 0.541 267 S N 1.343 117.004 115.700 -0.065 0.000 2.474 267 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 267 S C 1.302 175.872 174.600 -0.051 0.000 0.997 267 S CA 0.469 58.640 58.200 -0.049 0.000 0.949 267 S CB -0.555 62.628 63.200 -0.028 0.000 0.766 267 S HN 0.785 nan 8.310 nan 0.000 0.517 268 K N 1.228 121.589 120.400 -0.065 0.000 2.362 268 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 268 K C 1.477 178.035 176.600 -0.069 0.000 1.046 268 K CA 0.934 57.213 56.287 -0.012 0.000 0.952 268 K CB -0.214 32.354 32.500 0.113 0.000 0.753 268 K HN 0.528 nan 8.250 nan 0.000 0.466 269 A N 1.658 124.319 122.820 -0.266 0.000 2.545 269 A HA 0.032 4.352 4.320 -0.000 0.000 0.277 269 A C 1.386 178.919 177.584 -0.086 0.000 1.301 269 A CA -0.325 51.550 52.037 -0.270 0.000 0.935 269 A CB -0.211 18.389 19.000 -0.666 0.000 1.093 269 A HN 0.278 nan 8.150 nan 0.000 0.519 270 K N -1.724 118.666 120.400 -0.017 0.000 2.442 270 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 270 K C 1.074 177.732 176.600 0.096 0.000 1.042 270 K CA 1.205 57.511 56.287 0.031 0.000 0.958 270 K CB -0.343 32.182 32.500 0.041 0.000 0.766 270 K HN 0.394 nan 8.250 nan 0.000 0.474 271 Y N 1.590 121.886 120.300 -0.005 0.000 2.462 271 Y HA 0.331 4.881 4.550 -0.000 0.000 0.261 271 Y C 0.149 176.056 175.900 0.013 0.000 1.146 271 Y CA -0.865 57.241 58.100 0.010 0.000 1.283 271 Y CB 0.504 38.975 38.460 0.019 0.000 1.090 271 Y HN -0.100 nan 8.280 nan 0.000 0.526 272 I N 0.751 121.342 120.570 0.035 0.000 2.371 272 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 272 I C 0.136 176.221 176.117 -0.054 0.000 1.028 272 I CA 0.060 61.359 61.300 -0.002 0.000 1.345 272 I CB 1.204 39.229 38.000 0.042 0.000 1.407 272 I HN -0.096 nan 8.210 nan 0.000 0.501 273 T N 3.442 117.954 114.554 -0.071 0.000 2.957 273 T HA 0.493 4.843 4.350 -0.000 0.000 0.336 273 T C 0.231 174.899 174.700 -0.054 0.000 1.462 273 T CA 0.224 62.285 62.100 -0.065 0.000 1.073 273 T CB 1.350 70.168 68.868 -0.085 0.000 1.319 273 T HN 0.985 nan 8.240 nan 0.000 0.485 274 G N 2.401 111.177 108.800 -0.040 0.000 2.153 274 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 274 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 274 G C 0.130 175.017 174.900 -0.022 0.000 0.994 274 G CA 0.886 45.967 45.100 -0.032 0.000 0.698 274 G HN 1.511 nan 8.290 nan 0.000 0.521 275 T N -2.764 111.781 114.554 -0.015 0.000 2.912 275 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 275 T C -0.084 174.616 174.700 -0.000 0.000 1.030 275 T CA -0.446 61.653 62.100 -0.003 0.000 1.020 275 T CB 2.585 71.460 68.868 0.011 0.000 1.056 275 T HN 0.608 nan 8.240 nan 0.000 0.480 276 C N 2.431 121.732 119.300 0.001 0.000 2.322 276 C HA 0.702 5.161 4.460 -0.000 0.000 0.324 276 C C 0.083 175.079 174.990 0.011 0.000 1.284 276 C CA -0.711 58.307 59.018 0.001 0.000 1.606 276 C CB 0.521 28.256 27.740 -0.009 0.000 2.251 276 C HN 0.815 nan 8.230 nan 0.000 0.502 277 V N 4.540 124.465 119.914 0.019 0.000 2.347 277 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 277 V C 0.193 176.298 176.094 0.019 0.000 1.021 277 V CA -0.543 61.773 62.300 0.027 0.000 0.847 277 V CB 0.969 32.821 31.823 0.048 0.000 0.990 277 V HN 0.792 nan 8.190 nan 0.000 0.444 278 K N 3.354 123.762 120.400 0.013 0.000 2.368 278 K HA 0.391 4.711 4.320 -0.000 0.000 0.282 278 K C -0.539 176.071 176.600 0.017 0.000 1.035 278 K CA -0.163 56.131 56.287 0.012 0.000 0.973 278 K CB 1.174 33.678 32.500 0.007 0.000 0.957 278 K HN 0.480 nan 8.250 nan 0.000 0.474 279 V N 3.986 123.913 119.914 0.021 0.000 2.320 279 V HA 0.040 4.160 4.120 -0.000 0.000 0.257 279 V C -0.341 175.772 176.094 0.032 0.000 0.996 279 V CA -0.488 61.827 62.300 0.025 0.000 0.928 279 V CB 0.304 32.143 31.823 0.026 0.000 1.169 279 V HN 0.894 nan 8.190 nan 0.000 0.475 280 D N 0.938 121.360 120.400 0.036 0.000 2.527 280 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 280 D C 1.384 177.718 176.300 0.056 0.000 1.217 280 D CA 0.355 54.392 54.000 0.062 0.000 0.819 280 D CB 0.689 41.544 40.800 0.091 0.000 1.061 280 D HN 0.566 nan 8.370 nan 0.000 0.515 281 G N 0.588 109.397 108.800 0.014 0.000 2.233 281 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.270 281 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.270 281 G C 1.264 176.145 174.900 -0.031 0.000 1.011 281 G CA 0.782 45.857 45.100 -0.041 0.000 0.762 281 G HN 1.450 nan 8.290 nan 0.000 0.511 282 G N -1.974 106.833 108.800 0.013 0.000 2.157 282 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.248 282 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.248 282 G C 0.957 175.914 174.900 0.094 0.000 0.979 282 G CA 1.151 46.265 45.100 0.023 0.000 0.650 282 G HN 1.353 nan 8.290 nan 0.000 0.529 283 Y N 2.702 122.978 120.300 -0.040 0.000 2.193 283 Y HA -0.187 4.363 4.550 -0.000 0.000 0.285 283 Y C 2.845 178.727 175.900 -0.030 0.000 1.166 283 Y CA 2.306 60.386 58.100 -0.033 0.000 1.181 283 Y CB -0.587 37.854 38.460 -0.032 0.000 0.976 283 Y HN 0.640 nan 8.280 nan 0.000 0.520 284 S N -0.858 114.808 115.700 -0.056 0.000 2.555 284 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 284 S C 1.689 176.228 174.600 -0.102 0.000 0.978 284 S CA 0.980 59.091 58.200 -0.148 0.000 0.934 284 S CB -0.803 62.346 63.200 -0.085 0.000 0.766 284 S HN 0.479 nan 8.310 nan 0.000 0.533 285 L N 2.063 123.257 121.223 -0.049 0.000 2.558 285 L HA 0.155 4.495 4.340 -0.000 0.000 0.225 285 L C 1.390 178.240 176.870 -0.033 0.000 1.128 285 L CA 0.247 55.067 54.840 -0.034 0.000 0.868 285 L CB -0.773 41.277 42.059 -0.014 0.000 1.006 285 L HN 0.424 nan 8.230 nan 0.000 0.454 286 T N -0.633 113.894 114.554 -0.045 0.000 2.874 286 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 286 T C 0.060 174.725 174.700 -0.058 0.000 0.994 286 T CA -0.764 61.321 62.100 -0.025 0.000 1.015 286 T CB 1.524 70.414 68.868 0.036 0.000 1.028 286 T HN 0.312 nan 8.240 nan 0.000 0.523 287 R N 0.190 120.673 120.500 -0.028 0.000 2.837 287 R HA 0.788 5.128 4.340 -0.000 0.000 0.271 287 R C -0.150 176.144 176.300 -0.010 0.000 0.993 287 R CA -1.236 54.846 56.100 -0.030 0.000 0.931 287 R CB 1.266 31.553 30.300 -0.021 0.000 1.206 287 R HN 0.784 nan 8.270 nan 0.000 0.474 288 A N 0.000 122.813 122.820 -0.011 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.041 52.037 0.006 0.000 0.836 288 A CB 0.000 19.003 19.000 0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486