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 1x0x_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMASKKVCIV GSGNWGSAIA KIVGGNAAQL AQFDPRVTMW VFEEDIGGKK DATA SEQUENCE LTEIINTQHE NVKYLPGHKL PPNVVAVPDV VQAAEDADIL IFVVPHQFIG DATA SEQUENCE KICDQLKGHL KANATGISLI KGVDEGPNGL KLISEVIGER LGIPMSVLMG DATA SEQUENCE ANIASEVADE KFCETTIGCK DPAQGQLLKE LMQTPNFRIT VVQEVDTVEI DATA SEQUENCE CGALKNVVAV GAGFCDGLGF GDNTKAAVIR LGLMEMIAFA KLFCSGPVSS DATA SEQUENCE ATFLESCGVA DLITTCYGGR NRKVAEAFAR TGKSIEQLEK ELLNGQKLQG DATA SEQUENCE PETARELYSI LQHKGLVDKF PLFMAVYKVC YEGQPVGEFI HCLQNHPEHM 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.579 174.600 -0.035 0.000 1.055 0 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 0 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 1 M N 0.516 120.097 119.600 -0.033 0.000 5.669 1 M HA -0.189 4.291 4.480 -0.000 0.000 0.157 1 M C 0.242 176.515 176.300 -0.046 0.000 1.204 1 M CA 1.094 56.369 55.300 -0.041 0.000 1.192 1 M CB -1.428 31.139 32.600 -0.056 0.000 1.058 1 M HN 0.622 nan 8.290 nan 0.000 0.190 2 A N 2.828 125.622 122.820 -0.042 0.000 2.269 2 A HA 0.790 5.110 4.320 -0.000 0.000 0.327 2 A C 0.356 177.905 177.584 -0.059 0.000 1.112 2 A CA 0.126 52.139 52.037 -0.040 0.000 0.865 2 A CB 0.812 19.799 19.000 -0.022 0.000 1.227 2 A HN 1.198 nan 8.150 nan 0.000 0.498 3 S N 1.304 116.973 115.700 -0.052 0.000 2.528 3 S HA 0.295 4.765 4.470 -0.000 0.000 0.277 3 S C -0.273 174.316 174.600 -0.018 0.000 1.297 3 S CA -0.607 57.554 58.200 -0.065 0.000 1.052 3 S CB 0.307 63.484 63.200 -0.038 0.000 0.917 3 S HN 0.487 nan 8.310 nan 0.000 0.492 4 K N 3.035 123.430 120.400 -0.009 0.000 2.322 4 K HA 0.216 4.536 4.320 -0.000 0.000 0.283 4 K C -0.050 176.633 176.600 0.137 0.000 1.042 4 K CA -0.177 56.157 56.287 0.079 0.000 0.958 4 K CB 0.716 33.301 32.500 0.143 0.000 0.984 4 K HN 0.638 nan 8.250 nan 0.000 0.473 5 K N 1.814 122.264 120.400 0.085 0.000 2.234 5 K HA 0.251 4.571 4.320 -0.000 0.000 0.282 5 K C -0.322 176.308 176.600 0.051 0.000 1.039 5 K CA -0.521 55.805 56.287 0.066 0.000 0.928 5 K CB 1.205 33.727 32.500 0.036 0.000 1.039 5 K HN 0.210 nan 8.250 nan 0.000 0.470 6 V N 3.076 123.007 119.914 0.028 0.000 2.483 6 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 6 V C -0.435 175.627 176.094 -0.054 0.000 1.035 6 V CA -0.891 61.391 62.300 -0.030 0.000 0.896 6 V CB 1.497 33.269 31.823 -0.086 0.000 0.986 6 V HN 0.907 nan 8.190 nan 0.000 0.447 7 C N 7.002 126.250 119.300 -0.087 0.000 2.369 7 C HA 0.657 5.117 4.460 -0.000 0.000 0.322 7 C C -0.247 174.658 174.990 -0.141 0.000 1.258 7 C CA -0.624 58.340 59.018 -0.090 0.000 1.487 7 C CB -0.376 27.315 27.740 -0.082 0.000 2.165 7 C HN 0.824 nan 8.230 nan 0.000 0.483 8 I N 6.763 127.270 120.570 -0.104 0.000 2.297 8 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 8 I C -0.119 175.972 176.117 -0.043 0.000 1.033 8 I CA -0.205 61.023 61.300 -0.121 0.000 1.253 8 I CB 1.344 39.272 38.000 -0.119 0.000 1.396 8 I HN 0.401 nan 8.210 nan 0.000 0.476 9 V N 6.689 126.559 119.914 -0.073 0.000 2.339 9 V HA 0.711 4.831 4.120 -0.000 0.000 0.261 9 V C 0.659 176.880 176.094 0.212 0.000 1.058 9 V CA -0.118 62.251 62.300 0.115 0.000 0.897 9 V CB -0.140 31.665 31.823 -0.030 0.000 1.052 9 V HN 1.061 nan 8.190 nan 0.000 0.480 10 G N 3.843 112.797 108.800 0.256 0.000 2.362 10 G HA2 0.277 4.237 3.960 -0.000 0.000 0.656 10 G HA3 0.277 4.237 3.960 -0.000 0.000 0.656 10 G C -0.266 174.595 174.900 -0.064 0.000 1.376 10 G CA -0.156 45.012 45.100 0.113 0.000 0.971 10 G HN 1.305 nan 8.290 nan 0.000 0.636 11 S N -1.047 114.560 115.700 -0.154 0.000 3.041 11 S HA 0.554 5.024 4.470 -0.000 0.000 0.244 11 S C 1.079 175.541 174.600 -0.230 0.000 0.837 11 S CA 0.912 59.002 58.200 -0.182 0.000 1.206 11 S CB 0.097 63.164 63.200 -0.222 0.000 1.218 11 S HN 2.062 nan 8.310 nan 0.000 0.591 12 G N 2.324 110.974 108.800 -0.250 0.000 2.514 12 G HA2 0.208 4.168 3.960 -0.000 0.000 0.245 12 G HA3 0.208 4.168 3.960 -0.000 0.000 0.245 12 G C 0.759 175.656 174.900 -0.005 0.000 1.488 12 G CA 0.022 44.929 45.100 -0.322 0.000 1.063 12 G HN 0.333 nan 8.290 nan 0.000 0.557 13 N N -1.127 117.652 118.700 0.131 0.000 2.007 13 N HA -0.164 4.576 4.740 -0.000 0.000 0.197 13 N C 1.940 177.593 175.510 0.238 0.000 1.050 13 N CA 1.830 55.004 53.050 0.207 0.000 0.856 13 N CB -0.164 38.447 38.487 0.205 0.000 1.050 13 N HN 0.716 nan 8.380 nan 0.000 0.423 14 W N 1.455 122.751 121.300 -0.006 0.000 2.358 14 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 14 W C 2.124 178.612 176.519 -0.051 0.000 1.208 14 W CA 1.010 58.337 57.345 -0.031 0.000 1.274 14 W CB -0.345 29.108 29.460 -0.012 0.000 1.138 14 W HN 0.187 nan 8.180 nan 0.000 0.515 15 G N 0.231 109.045 108.800 0.024 0.000 2.440 15 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 15 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 15 G C 1.528 176.322 174.900 -0.176 0.000 1.154 15 G CA 1.368 46.375 45.100 -0.154 0.000 0.767 15 G HN 0.289 nan 8.290 nan 0.000 0.552 16 S N 0.818 116.467 115.700 -0.084 0.000 2.383 16 S HA 0.073 4.543 4.470 -0.000 0.000 0.227 16 S C 2.767 177.297 174.600 -0.116 0.000 1.026 16 S CA 1.060 59.218 58.200 -0.071 0.000 0.981 16 S CB -0.285 62.923 63.200 0.013 0.000 0.818 16 S HN 0.588 nan 8.310 nan 0.000 0.472 17 A N 1.093 123.846 122.820 -0.112 0.000 1.930 17 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 17 A C 2.002 179.366 177.584 -0.367 0.000 1.175 17 A CA 1.118 53.053 52.037 -0.171 0.000 0.627 17 A CB -0.565 18.439 19.000 0.006 0.000 0.815 17 A HN 0.410 nan 8.150 nan 0.000 0.443 18 I N -0.147 120.084 120.570 -0.565 0.000 2.493 18 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 18 I C 2.616 178.499 176.117 -0.390 0.000 1.160 18 I CA 0.973 61.877 61.300 -0.659 0.000 1.445 18 I CB -0.281 37.220 38.000 -0.832 0.000 1.086 18 I HN 0.309 nan 8.210 nan 0.000 0.433 19 A N -0.498 122.152 122.820 -0.284 0.000 2.014 19 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 19 A C 2.321 179.806 177.584 -0.165 0.000 1.163 19 A CA 1.217 53.138 52.037 -0.194 0.000 0.652 19 A CB -0.386 18.531 19.000 -0.138 0.000 0.808 19 A HN 0.330 nan 8.150 nan 0.000 0.449 20 K N -0.296 119.999 120.400 -0.175 0.000 2.025 20 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 20 K C 1.789 178.297 176.600 -0.153 0.000 1.049 20 K CA 1.501 57.703 56.287 -0.141 0.000 0.933 20 K CB -0.328 32.082 32.500 -0.150 0.000 0.714 20 K HN 0.513 nan 8.250 nan 0.000 0.438 21 I N 0.607 121.048 120.570 -0.215 0.000 2.142 21 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 21 I C 2.281 178.300 176.117 -0.162 0.000 1.078 21 I CA 1.154 62.334 61.300 -0.200 0.000 1.343 21 I CB -0.331 37.487 38.000 -0.303 0.000 1.046 21 I HN -0.055 nan 8.210 nan 0.000 0.405 22 V N 1.109 120.903 119.914 -0.199 0.000 2.295 22 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 22 V C 2.638 178.645 176.094 -0.145 0.000 1.049 22 V CA 2.194 64.376 62.300 -0.196 0.000 1.024 22 V CB -1.493 30.195 31.823 -0.226 0.000 0.648 22 V HN 0.588 nan 8.190 nan 0.000 0.447 23 G N 0.137 108.864 108.800 -0.123 0.000 2.469 23 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 23 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 23 G C 1.600 176.463 174.900 -0.063 0.000 1.150 23 G CA 1.113 46.162 45.100 -0.085 0.000 0.763 23 G HN 0.605 nan 8.290 nan 0.000 0.561 24 G N 0.243 109.003 108.800 -0.065 0.000 2.403 24 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 24 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 24 G C 1.666 176.556 174.900 -0.017 0.000 1.154 24 G CA 0.933 46.009 45.100 -0.039 0.000 0.784 24 G HN 0.566 nan 8.290 nan 0.000 0.538 25 N N 0.563 119.246 118.700 -0.029 0.000 2.250 25 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 25 N C 2.551 178.104 175.510 0.073 0.000 1.017 25 N CA 0.569 53.627 53.050 0.014 0.000 0.866 25 N CB -0.053 38.422 38.487 -0.021 0.000 0.985 25 N HN 0.319 nan 8.380 nan 0.000 0.429 26 A N 1.347 124.185 122.820 0.031 0.000 1.933 26 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 26 A C 2.282 179.924 177.584 0.096 0.000 1.175 26 A CA 1.558 53.668 52.037 0.121 0.000 0.628 26 A CB -0.649 18.381 19.000 0.049 0.000 0.814 26 A HN 0.329 nan 8.150 nan 0.000 0.444 27 A N -1.235 121.609 122.820 0.039 0.000 2.067 27 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 27 A C 2.059 179.662 177.584 0.032 0.000 1.158 27 A CA 1.934 53.985 52.037 0.024 0.000 0.661 27 A CB -0.270 18.728 19.000 -0.002 0.000 0.801 27 A HN 0.570 nan 8.150 nan 0.000 0.452 28 Q N -0.881 118.946 119.800 0.046 0.000 2.373 28 Q HA 0.285 4.625 4.340 -0.000 0.000 0.210 28 Q C 0.091 176.126 176.000 0.057 0.000 0.913 28 Q CA 0.452 56.282 55.803 0.045 0.000 0.911 28 Q CB 0.015 28.779 28.738 0.043 0.000 1.040 28 Q HN 0.547 nan 8.270 nan 0.000 0.521 29 L N 0.666 121.948 121.223 0.097 0.000 2.295 29 L HA 0.549 4.889 4.340 -0.000 0.000 0.285 29 L C 0.808 177.699 176.870 0.036 0.000 1.035 29 L CA -0.344 54.549 54.840 0.088 0.000 0.806 29 L CB 1.537 43.709 42.059 0.190 0.000 1.214 29 L HN 0.095 nan 8.230 nan 0.000 0.426 30 A N 2.825 125.630 122.820 -0.025 0.000 1.933 30 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 30 A C 2.075 179.578 177.584 -0.135 0.000 1.175 30 A CA 1.272 53.276 52.037 -0.055 0.000 0.628 30 A CB -0.363 18.605 19.000 -0.053 0.000 0.814 30 A HN 0.902 nan 8.150 nan 0.000 0.444 31 Q N -0.804 118.829 119.800 -0.277 0.000 2.234 31 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 31 Q C -0.334 175.260 176.000 -0.675 0.000 0.980 31 Q CA 0.842 56.330 55.803 -0.525 0.000 0.869 31 Q CB -0.593 27.690 28.738 -0.758 0.000 0.912 31 Q HN 0.585 nan 8.270 nan 0.000 0.436 32 F N 1.902 121.848 119.950 -0.007 0.000 2.458 32 F HA 0.273 4.800 4.527 -0.000 0.000 0.336 32 F C 0.395 176.187 175.800 -0.012 0.000 1.114 32 F CA -1.421 56.573 58.000 -0.011 0.000 0.987 32 F CB 1.207 40.199 39.000 -0.014 0.000 1.130 32 F HN -0.143 nan 8.300 nan 0.000 0.458 33 D N 5.886 126.378 120.400 0.153 0.000 2.450 33 D HA -0.003 4.637 4.640 -0.000 0.000 0.247 33 D C -1.294 175.053 176.300 0.079 0.000 1.162 33 D CA -1.254 52.795 54.000 0.082 0.000 0.879 33 D CB 1.460 42.297 40.800 0.060 0.000 1.163 33 D HN 0.258 nan 8.370 nan 0.000 0.472 34 P HA -0.167 nan 4.420 nan 0.000 0.219 34 P C 0.551 177.860 177.300 0.016 0.000 1.146 34 P CA 0.627 63.746 63.100 0.032 0.000 0.808 34 P CB 0.194 31.905 31.700 0.018 0.000 0.779 35 R N 1.141 121.651 120.500 0.017 0.000 2.351 35 R HA 0.274 4.614 4.340 -0.000 0.000 0.321 35 R C -0.866 175.438 176.300 0.006 0.000 1.182 35 R CA -0.105 56.001 56.100 0.010 0.000 1.011 35 R CB -0.313 29.994 30.300 0.013 0.000 1.048 35 R HN -0.130 nan 8.270 nan 0.000 0.490 36 V N 5.248 125.157 119.914 -0.008 0.000 2.350 36 V HA 0.198 4.318 4.120 -0.000 0.000 0.276 36 V C 0.472 176.553 176.094 -0.021 0.000 1.028 36 V CA -0.617 61.668 62.300 -0.024 0.000 0.860 36 V CB 1.297 33.090 31.823 -0.050 0.000 0.990 36 V HN 0.884 nan 8.190 nan 0.000 0.453 37 T N 2.993 117.537 114.554 -0.016 0.000 2.922 37 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 37 T C -0.439 174.256 174.700 -0.009 0.000 1.005 37 T CA -0.667 61.431 62.100 -0.003 0.000 1.061 37 T CB 1.610 70.487 68.868 0.015 0.000 1.007 37 T HN 0.587 nan 8.240 nan 0.000 0.502 38 M N 3.356 122.956 119.600 0.001 0.000 2.204 38 M HA 0.420 4.900 4.480 -0.000 0.000 0.293 38 M C -1.872 174.444 176.300 0.026 0.000 0.994 38 M CA -0.875 54.421 55.300 -0.005 0.000 0.925 38 M CB 1.523 34.093 32.600 -0.049 0.000 1.577 38 M HN 0.925 nan 8.290 nan 0.000 0.439 39 W N 6.766 128.035 121.300 -0.052 0.000 2.368 39 W HA 0.506 5.166 4.660 -0.000 0.000 0.316 39 W C -1.774 174.736 176.519 -0.016 0.000 1.375 39 W CA -0.123 57.205 57.345 -0.028 0.000 1.261 39 W CB 0.567 30.015 29.460 -0.018 0.000 1.298 39 W HN 0.374 nan 8.180 nan 0.000 0.539 40 V N 9.513 128.850 119.914 -0.961 0.000 2.444 40 V HA 0.189 4.309 4.120 -0.000 0.000 0.294 40 V C -0.409 175.027 176.094 -1.096 0.000 1.022 40 V CA -1.192 60.583 62.300 -0.874 0.000 0.850 40 V CB 0.975 32.555 31.823 -0.404 0.000 0.992 40 V HN 0.357 nan 8.190 nan 0.000 0.426 41 F N 4.135 123.305 119.950 -1.300 0.000 2.506 41 F HA 0.329 4.855 4.527 -0.000 0.000 0.369 41 F C 0.867 176.447 175.800 -0.366 0.000 1.114 41 F CA -0.103 57.434 58.000 -0.770 0.000 1.121 41 F CB 0.333 38.970 39.000 -0.606 0.000 1.104 41 F HN 0.661 nan 8.300 nan 0.000 0.564 42 E N 4.900 124.685 120.200 -0.692 0.000 2.534 42 E HA 0.008 4.358 4.350 -0.000 0.000 0.264 42 E C -0.909 175.363 176.600 -0.546 0.000 0.981 42 E CA 0.772 56.867 56.400 -0.507 0.000 0.948 42 E CB 0.417 29.901 29.700 -0.361 0.000 0.934 42 E HN 0.772 nan 8.360 nan 0.000 0.459 43 E N 2.204 122.245 120.200 -0.266 0.000 2.383 43 E HA 0.190 4.540 4.350 -0.000 0.000 0.275 43 E C -1.508 175.036 176.600 -0.094 0.000 0.918 43 E CA -0.881 55.431 56.400 -0.147 0.000 0.764 43 E CB 1.508 31.199 29.700 -0.015 0.000 1.252 43 E HN 0.468 nan 8.360 nan 0.000 0.449 44 D N 2.031 122.394 120.400 -0.062 0.000 2.396 44 D HA 0.284 4.924 4.640 -0.000 0.000 0.225 44 D C -1.207 175.073 176.300 -0.033 0.000 1.121 44 D CA -0.336 53.635 54.000 -0.049 0.000 0.853 44 D CB 0.371 41.147 40.800 -0.040 0.000 1.043 44 D HN 0.127 nan 8.370 nan 0.000 0.500 45 I N 3.973 124.521 120.570 -0.037 0.000 2.347 45 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 45 I C 1.073 177.170 176.117 -0.034 0.000 1.058 45 I CA -0.342 60.937 61.300 -0.035 0.000 1.202 45 I CB 1.099 39.076 38.000 -0.038 0.000 1.386 45 I HN 0.704 nan 8.210 nan 0.000 0.475 46 G N 4.368 113.150 108.800 -0.029 0.000 2.338 46 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.296 46 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.296 46 G C 1.085 175.969 174.900 -0.026 0.000 1.040 46 G CA 0.600 45.684 45.100 -0.026 0.000 1.004 46 G HN 1.458 nan 8.290 nan 0.000 0.509 47 G N -1.241 107.543 108.800 -0.027 0.000 2.383 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.229 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.229 47 G C 0.606 175.486 174.900 -0.033 0.000 1.089 47 G CA 0.982 46.066 45.100 -0.027 0.000 0.640 47 G HN 1.078 nan 8.290 nan 0.000 0.510 48 K N 1.213 121.591 120.400 -0.036 0.000 2.154 48 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 48 K C 0.129 176.700 176.600 -0.050 0.000 1.008 48 K CA -0.418 55.844 56.287 -0.042 0.000 0.937 48 K CB 0.942 33.416 32.500 -0.042 0.000 1.002 48 K HN 0.223 nan 8.250 nan 0.000 0.469 49 K N 1.828 122.194 120.400 -0.057 0.000 2.249 49 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 49 K C 0.933 177.490 176.600 -0.071 0.000 1.033 49 K CA -0.420 55.825 56.287 -0.071 0.000 0.946 49 K CB 0.845 33.300 32.500 -0.075 0.000 1.005 49 K HN 0.344 nan 8.250 nan 0.000 0.469 50 L N 3.482 124.659 121.223 -0.077 0.000 2.079 50 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 50 L C 2.181 179.006 176.870 -0.076 0.000 1.081 50 L CA 2.202 57.004 54.840 -0.063 0.000 0.752 50 L CB -0.879 41.152 42.059 -0.047 0.000 0.896 50 L HN 0.934 nan 8.230 nan 0.000 0.433 51 T N -4.083 110.413 114.554 -0.098 0.000 2.881 51 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 51 T C 1.710 176.363 174.700 -0.079 0.000 1.068 51 T CA 1.537 63.580 62.100 -0.094 0.000 1.131 51 T CB -0.447 68.361 68.868 -0.100 0.000 0.871 51 T HN 0.490 nan 8.240 nan 0.000 0.479 52 E N 0.356 120.511 120.200 -0.075 0.000 2.112 52 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 52 E C 2.131 178.677 176.600 -0.090 0.000 0.979 52 E CA 0.529 56.885 56.400 -0.075 0.000 0.814 52 E CB -0.047 29.615 29.700 -0.063 0.000 0.762 52 E HN 0.398 nan 8.360 nan 0.000 0.460 53 I N 1.185 121.707 120.570 -0.080 0.000 2.127 53 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 53 I C 2.390 178.442 176.117 -0.109 0.000 1.075 53 I CA 1.467 62.718 61.300 -0.082 0.000 1.334 53 I CB -1.050 36.915 38.000 -0.058 0.000 1.040 53 I HN 0.176 nan 8.210 nan 0.000 0.405 54 I N 1.186 121.702 120.570 -0.090 0.000 2.127 54 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 54 I C 2.066 178.077 176.117 -0.176 0.000 1.075 54 I CA 1.522 62.771 61.300 -0.086 0.000 1.334 54 I CB -0.553 37.419 38.000 -0.047 0.000 1.040 54 I HN 0.286 nan 8.210 nan 0.000 0.405 55 N N -0.110 118.492 118.700 -0.164 0.000 2.520 55 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 55 N C 1.606 176.855 175.510 -0.434 0.000 1.068 55 N CA 1.097 54.023 53.050 -0.207 0.000 0.911 55 N CB -0.151 38.288 38.487 -0.081 0.000 0.961 55 N HN 0.377 nan 8.380 nan 0.000 0.446 56 T N 0.302 114.624 114.554 -0.387 0.000 3.044 56 T HA 0.108 4.458 4.350 -0.000 0.000 0.237 56 T C 1.515 175.983 174.700 -0.386 0.000 1.001 56 T CA 0.460 62.364 62.100 -0.327 0.000 1.160 56 T CB 0.325 69.096 68.868 -0.162 0.000 0.889 56 T HN 0.178 nan 8.240 nan 0.000 0.442 57 Q N 0.171 119.797 119.800 -0.290 0.000 2.319 57 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 57 Q C -0.650 175.304 176.000 -0.076 0.000 0.896 57 Q CA -0.095 55.620 55.803 -0.148 0.000 0.942 57 Q CB 0.343 29.038 28.738 -0.072 0.000 1.083 57 Q HN 0.521 nan 8.270 nan 0.000 0.510 58 H N 1.386 120.451 119.070 -0.008 0.000 2.591 58 H HA -0.176 4.380 4.556 -0.000 0.000 0.325 58 H C -0.663 174.666 175.328 0.001 0.000 1.096 58 H CA 1.556 57.600 56.048 -0.007 0.000 1.108 58 H CB -1.840 27.918 29.762 -0.006 0.000 1.590 58 H HN 0.580 nan 8.280 nan 0.000 0.399 59 E N -0.927 119.309 120.200 0.060 0.000 2.451 59 E HA 0.241 4.591 4.350 -0.000 0.000 0.295 59 E C -1.069 175.554 176.600 0.037 0.000 0.966 59 E CA -0.694 55.739 56.400 0.055 0.000 0.808 59 E CB 1.088 30.814 29.700 0.044 0.000 1.242 59 E HN 0.274 nan 8.360 nan 0.000 0.412 60 N N 3.252 121.988 118.700 0.059 0.000 3.228 60 N HA 0.108 4.848 4.740 -0.000 0.000 0.289 60 N C 1.098 176.658 175.510 0.082 0.000 1.419 60 N CA -0.088 53.008 53.050 0.077 0.000 1.088 60 N CB 0.907 39.457 38.487 0.106 0.000 1.357 60 N HN 0.496 nan 8.380 nan 0.000 0.504 61 V N -0.169 119.768 119.914 0.037 0.000 2.469 61 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 61 V C 2.257 178.335 176.094 -0.027 0.000 1.064 61 V CA 1.456 63.764 62.300 0.014 0.000 1.066 61 V CB -0.633 31.183 31.823 -0.011 0.000 0.667 61 V HN 0.491 nan 8.190 nan 0.000 0.461 62 K N -0.297 120.055 120.400 -0.079 0.000 2.063 62 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 62 K C 1.942 178.321 176.600 -0.368 0.000 1.048 62 K CA 2.398 58.529 56.287 -0.260 0.000 0.928 62 K CB -0.336 31.921 32.500 -0.405 0.000 0.713 62 K HN 0.645 nan 8.250 nan 0.000 0.442 63 Y N -1.082 119.231 120.300 0.022 0.000 2.481 63 Y HA 0.216 4.766 4.550 -0.000 0.000 0.258 63 Y C 0.049 175.981 175.900 0.053 0.000 1.103 63 Y CA -0.460 57.661 58.100 0.035 0.000 1.287 63 Y CB 0.942 39.419 38.460 0.030 0.000 1.108 63 Y HN -0.019 nan 8.280 nan 0.000 0.529 64 L N 1.506 122.835 121.223 0.177 0.000 2.457 64 L HA 0.503 4.843 4.340 -0.000 0.000 0.259 64 L C -3.103 173.857 176.870 0.149 0.000 1.377 64 L CA -2.092 52.849 54.840 0.170 0.000 0.887 64 L CB 0.757 42.911 42.059 0.159 0.000 1.085 64 L HN -0.261 nan 8.230 nan 0.000 0.509 65 P HA 0.354 nan 4.420 nan 0.000 0.268 65 P C 0.732 178.007 177.300 -0.042 0.000 1.205 65 P CA 0.768 63.883 63.100 0.025 0.000 0.771 65 P CB 0.857 32.559 31.700 0.003 0.000 0.858 66 G N 0.828 109.562 108.800 -0.110 0.000 2.160 66 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 66 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 66 G C -0.075 174.525 174.900 -0.500 0.000 1.008 66 G CA -0.152 44.786 45.100 -0.269 0.000 0.724 66 G HN 0.691 nan 8.290 nan 0.000 0.514 67 H N -0.722 118.357 119.070 0.015 0.000 2.894 67 H HA 0.455 5.011 4.556 -0.000 0.000 0.367 67 H C -0.158 175.180 175.328 0.017 0.000 1.144 67 H CA -0.644 55.412 56.048 0.014 0.000 1.180 67 H CB 1.807 31.579 29.762 0.015 0.000 1.758 67 H HN 0.099 nan 8.280 nan 0.000 0.541 68 K N 2.173 122.661 120.400 0.148 0.000 2.139 68 K HA 0.516 4.836 4.320 -0.000 0.000 0.243 68 K C 0.034 176.681 176.600 0.077 0.000 0.983 68 K CA -0.802 55.544 56.287 0.097 0.000 0.890 68 K CB 1.886 34.431 32.500 0.074 0.000 1.090 68 K HN 0.407 nan 8.250 nan 0.000 0.445 69 L N 1.945 123.212 121.223 0.072 0.000 2.331 69 L HA 0.398 4.738 4.340 -0.000 0.000 0.275 69 L C -2.211 174.655 176.870 -0.007 0.000 1.022 69 L CA -2.339 52.519 54.840 0.031 0.000 0.812 69 L CB 1.464 43.549 42.059 0.043 0.000 1.257 69 L HN 0.226 nan 8.230 nan 0.000 0.435 70 P HA 0.047 nan 4.420 nan 0.000 0.265 70 P C -2.101 175.098 177.300 -0.168 0.000 1.193 70 P CA -0.760 62.285 63.100 -0.092 0.000 0.765 70 P CB 0.194 31.849 31.700 -0.075 0.000 0.823 71 P HA -0.173 nan 4.420 nan 0.000 0.221 71 P C 0.869 178.008 177.300 -0.269 0.000 1.145 71 P CA 1.261 63.982 63.100 -0.631 0.000 0.795 71 P CB -0.278 31.092 31.700 -0.550 0.000 0.775 72 N N -1.017 117.599 118.700 -0.139 0.000 2.461 72 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 72 N C -0.048 175.442 175.510 -0.032 0.000 1.134 72 N CA 0.319 53.331 53.050 -0.063 0.000 0.878 72 N CB -0.504 37.955 38.487 -0.047 0.000 0.972 72 N HN 0.001 nan 8.380 nan 0.000 0.456 73 V N 1.930 121.827 119.914 -0.028 0.000 2.408 73 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 73 V C 0.085 176.194 176.094 0.025 0.000 1.047 73 V CA -0.665 61.628 62.300 -0.011 0.000 0.937 73 V CB 1.395 33.205 31.823 -0.022 0.000 0.999 73 V HN -0.058 nan 8.190 nan 0.000 0.472 74 V N 4.996 124.919 119.914 0.016 0.000 2.407 74 V HA 0.587 4.707 4.120 -0.000 0.000 0.278 74 V C 0.658 176.756 176.094 0.006 0.000 1.037 74 V CA -0.629 61.686 62.300 0.026 0.000 0.900 74 V CB 1.558 33.395 31.823 0.023 0.000 0.983 74 V HN 0.954 nan 8.190 nan 0.000 0.459 75 A N 5.040 127.857 122.820 -0.004 0.000 2.409 75 A HA 0.626 4.946 4.320 -0.000 0.000 0.267 75 A C -0.382 177.185 177.584 -0.028 0.000 1.127 75 A CA -0.174 51.840 52.037 -0.038 0.000 0.795 75 A CB 0.380 19.346 19.000 -0.058 0.000 1.061 75 A HN 0.771 nan 8.150 nan 0.000 0.502 76 V N 6.191 126.090 119.914 -0.025 0.000 2.445 76 V HA 0.253 4.373 4.120 -0.000 0.000 0.283 76 V C -1.581 174.548 176.094 0.058 0.000 1.014 76 V CA -0.765 61.552 62.300 0.029 0.000 0.852 76 V CB 1.833 33.702 31.823 0.078 0.000 1.021 76 V HN 0.872 nan 8.190 nan 0.000 0.435 77 P HA -0.113 nan 4.420 nan 0.000 0.219 77 P C 0.242 177.734 177.300 0.319 0.000 1.146 77 P CA 0.989 64.107 63.100 0.029 0.000 0.808 77 P CB 0.519 32.197 31.700 -0.035 0.000 0.779 78 D N -0.066 120.498 120.400 0.273 0.000 2.359 78 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 78 D C 1.094 177.518 176.300 0.206 0.000 1.118 78 D CA -0.549 53.586 54.000 0.226 0.000 0.844 78 D CB 1.109 41.962 40.800 0.090 0.000 1.059 78 D HN -0.309 nan 8.370 nan 0.000 0.493 79 V N 4.355 124.231 119.914 -0.062 0.000 2.490 79 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 79 V C 1.779 177.752 176.094 -0.202 0.000 1.061 79 V CA 1.713 63.739 62.300 -0.457 0.000 1.064 79 V CB -0.081 31.026 31.823 -1.195 0.000 0.670 79 V HN 0.576 nan 8.190 nan 0.000 0.461 80 V N -0.229 119.588 119.914 -0.162 0.000 2.358 80 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 80 V C 2.490 178.557 176.094 -0.044 0.000 1.047 80 V CA 2.373 64.591 62.300 -0.135 0.000 1.035 80 V CB -0.618 31.078 31.823 -0.211 0.000 0.658 80 V HN 0.598 nan 8.190 nan 0.000 0.452 81 Q N -0.278 119.516 119.800 -0.010 0.000 2.084 81 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 81 Q C 2.429 178.451 176.000 0.036 0.000 0.978 81 Q CA 1.763 57.580 55.803 0.023 0.000 0.844 81 Q CB -0.392 28.369 28.738 0.038 0.000 0.898 81 Q HN 0.668 nan 8.270 nan 0.000 0.426 82 A N 0.806 123.663 122.820 0.063 0.000 1.972 82 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 82 A C 2.105 179.707 177.584 0.031 0.000 1.169 82 A CA 1.701 53.783 52.037 0.076 0.000 0.635 82 A CB -0.409 18.692 19.000 0.169 0.000 0.810 82 A HN 0.387 nan 8.150 nan 0.000 0.446 83 A N -1.103 121.721 122.820 0.006 0.000 2.220 83 A HA 0.206 4.526 4.320 -0.000 0.000 0.211 83 A C 1.581 179.173 177.584 0.013 0.000 1.176 83 A CA 0.794 52.826 52.037 -0.008 0.000 0.834 83 A CB -0.232 18.752 19.000 -0.027 0.000 0.868 83 A HN 0.548 nan 8.150 nan 0.000 0.488 84 E N 0.765 120.980 120.200 0.025 0.000 2.113 84 E HA -0.242 4.108 4.350 -0.000 0.000 0.210 84 E C 0.358 176.978 176.600 0.034 0.000 1.040 84 E CA 1.731 58.155 56.400 0.040 0.000 0.847 84 E CB -0.096 29.627 29.700 0.039 0.000 0.755 84 E HN 0.589 nan 8.360 nan 0.000 0.459 85 D N -0.710 119.705 120.400 0.025 0.000 2.368 85 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 85 D C -0.245 176.067 176.300 0.020 0.000 1.112 85 D CA 0.042 54.055 54.000 0.023 0.000 0.834 85 D CB 0.398 41.210 40.800 0.021 0.000 0.953 85 D HN 0.063 nan 8.370 nan 0.000 0.505 86 A N 0.801 123.629 122.820 0.014 0.000 2.407 86 A HA 0.144 4.464 4.320 -0.000 0.000 0.248 86 A C 0.810 178.405 177.584 0.017 0.000 1.082 86 A CA -0.057 51.984 52.037 0.007 0.000 0.785 86 A CB 0.850 19.838 19.000 -0.021 0.000 1.020 86 A HN -0.105 nan 8.150 nan 0.000 0.489 87 D N 0.063 120.479 120.400 0.026 0.000 2.431 87 D HA 0.147 4.787 4.640 -0.000 0.000 0.227 87 D C 0.069 176.393 176.300 0.041 0.000 1.030 87 D CA 0.879 54.902 54.000 0.039 0.000 0.897 87 D CB 0.371 41.203 40.800 0.054 0.000 1.058 87 D HN 0.411 nan 8.370 nan 0.000 0.500 88 I N 1.738 122.324 120.570 0.025 0.000 2.466 88 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 88 I C -0.808 175.264 176.117 -0.076 0.000 1.026 88 I CA -0.664 60.636 61.300 0.001 0.000 1.078 88 I CB 1.873 39.879 38.000 0.009 0.000 1.249 88 I HN -0.272 nan 8.210 nan 0.000 0.429 89 L N 6.813 127.959 121.223 -0.128 0.000 2.342 89 L HA 0.484 4.824 4.340 -0.000 0.000 0.276 89 L C -0.216 176.376 176.870 -0.463 0.000 0.997 89 L CA -0.162 54.467 54.840 -0.353 0.000 0.838 89 L CB 1.479 43.242 42.059 -0.494 0.000 1.224 89 L HN 0.374 nan 8.230 nan 0.000 0.416 90 I N 3.798 124.135 120.570 -0.389 0.000 2.337 90 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 90 I C -0.489 175.421 176.117 -0.345 0.000 1.046 90 I CA 0.291 61.432 61.300 -0.266 0.000 1.324 90 I CB 0.172 38.056 38.000 -0.193 0.000 1.409 90 I HN 0.293 nan 8.210 nan 0.000 0.494 91 F N 6.606 126.558 119.950 0.003 0.000 2.390 91 F HA 0.430 4.957 4.527 -0.000 0.000 0.361 91 F C 0.333 176.155 175.800 0.037 0.000 1.124 91 F CA -0.470 57.544 58.000 0.025 0.000 1.149 91 F CB 1.092 40.102 39.000 0.017 0.000 1.160 91 F HN 0.131 nan 8.300 nan 0.000 0.501 92 V N 6.746 126.761 119.914 0.169 0.000 2.558 92 V HA 0.645 4.765 4.120 -0.000 0.000 0.261 92 V C -1.217 174.978 176.094 0.168 0.000 0.958 92 V CA -0.334 62.051 62.300 0.142 0.000 0.852 92 V CB 0.844 32.669 31.823 0.003 0.000 1.067 92 V HN 0.513 nan 8.190 nan 0.000 0.468 93 V N 3.233 123.276 119.914 0.214 0.000 3.147 93 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 93 V C -2.890 173.343 176.094 0.232 0.000 1.209 93 V CA -2.526 59.920 62.300 0.243 0.000 1.023 93 V CB 1.881 33.911 31.823 0.346 0.000 1.059 93 V HN 0.501 nan 8.190 nan 0.000 0.435 94 P HA 0.104 nan 4.420 nan 0.000 0.266 94 P C 0.644 177.972 177.300 0.047 0.000 1.193 94 P CA 0.353 63.538 63.100 0.142 0.000 0.770 94 P CB 0.213 32.009 31.700 0.161 0.000 0.836 95 H N 3.967 122.971 119.070 -0.110 0.000 2.325 95 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 95 H C 1.683 176.860 175.328 -0.253 0.000 1.106 95 H CA 2.505 58.470 56.048 -0.138 0.000 1.247 95 H CB -0.316 29.373 29.762 -0.123 0.000 1.359 95 H HN 0.463 nan 8.280 nan 0.000 0.488 96 Q N -0.343 119.243 119.800 -0.357 0.000 2.308 96 Q HA -0.173 4.167 4.340 -0.000 0.000 0.209 96 Q C 1.794 177.472 176.000 -0.537 0.000 0.985 96 Q CA 1.668 57.109 55.803 -0.602 0.000 0.881 96 Q CB -0.924 27.272 28.738 -0.903 0.000 0.917 96 Q HN 0.599 nan 8.270 nan 0.000 0.443 97 F N 0.396 120.382 119.950 0.061 0.000 2.721 97 F HA 0.238 4.765 4.527 -0.000 0.000 0.301 97 F C 1.941 177.766 175.800 0.041 0.000 1.096 97 F CA -0.491 57.532 58.000 0.038 0.000 1.308 97 F CB -0.088 38.931 39.000 0.032 0.000 1.086 97 F HN -0.083 nan 8.300 nan 0.000 0.587 98 I N -0.181 120.481 120.570 0.152 0.000 2.252 98 I HA -0.046 4.124 4.170 -0.000 0.000 0.245 98 I C 2.712 178.841 176.117 0.020 0.000 1.102 98 I CA 1.336 62.680 61.300 0.073 0.000 1.385 98 I CB -1.441 36.556 38.000 -0.004 0.000 1.064 98 I HN 0.104 nan 8.210 nan 0.000 0.414 99 G N 1.842 110.659 108.800 0.028 0.000 2.553 99 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.218 99 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.218 99 G C 1.708 176.611 174.900 0.005 0.000 1.195 99 G CA 1.527 46.631 45.100 0.007 0.000 0.779 99 G HN 0.457 nan 8.290 nan 0.000 0.577 100 K N -0.013 120.406 120.400 0.032 0.000 2.032 100 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 100 K C 2.511 179.092 176.600 -0.032 0.000 1.048 100 K CA 1.404 57.703 56.287 0.019 0.000 0.927 100 K CB -0.252 32.283 32.500 0.060 0.000 0.712 100 K HN 0.256 nan 8.250 nan 0.000 0.441 101 I N 1.471 122.010 120.570 -0.052 0.000 2.194 101 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 101 I C 2.506 178.565 176.117 -0.096 0.000 1.093 101 I CA 1.230 62.440 61.300 -0.150 0.000 1.355 101 I CB -1.358 36.566 38.000 -0.127 0.000 1.046 101 I HN 0.407 nan 8.210 nan 0.000 0.413 102 C N 0.424 119.689 119.300 -0.058 0.000 2.440 102 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 102 C C 2.525 177.495 174.990 -0.034 0.000 1.295 102 C CA 0.249 59.235 59.018 -0.054 0.000 1.738 102 C CB -0.883 26.808 27.740 -0.083 0.000 1.987 102 C HN 0.507 nan 8.230 nan 0.000 0.492 103 D N 0.786 121.168 120.400 -0.030 0.000 2.106 103 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 103 D C 2.237 178.525 176.300 -0.020 0.000 0.997 103 D CA 1.542 55.533 54.000 -0.015 0.000 0.834 103 D CB -0.409 40.386 40.800 -0.009 0.000 0.956 103 D HN 0.692 nan 8.370 nan 0.000 0.448 104 Q N -0.114 119.648 119.800 -0.062 0.000 2.230 104 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 104 Q C 2.390 178.300 176.000 -0.151 0.000 0.963 104 Q CA 0.550 56.284 55.803 -0.116 0.000 0.866 104 Q CB -0.007 28.633 28.738 -0.163 0.000 0.931 104 Q HN 0.308 nan 8.270 nan 0.000 0.452 105 L N 0.769 121.950 121.223 -0.070 0.000 2.307 105 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 105 L C 1.139 178.105 176.870 0.159 0.000 1.099 105 L CA -0.036 54.806 54.840 0.003 0.000 0.816 105 L CB -0.115 41.964 42.059 0.033 0.000 0.952 105 L HN 0.095 nan 8.230 nan 0.000 0.455 106 K N 1.337 121.806 120.400 0.115 0.000 2.476 106 K HA -0.068 4.252 4.320 -0.000 0.000 0.273 106 K C 1.066 177.771 176.600 0.174 0.000 1.056 106 K CA 0.952 57.305 56.287 0.111 0.000 1.150 106 K CB -0.036 32.501 32.500 0.061 0.000 0.838 106 K HN 0.338 nan 8.250 nan 0.000 0.486 107 G N 4.029 112.869 108.800 0.066 0.000 2.179 107 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 107 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 107 G C 0.004 174.767 174.900 -0.229 0.000 0.977 107 G CA 0.637 45.688 45.100 -0.081 0.000 0.641 107 G HN 0.876 nan 8.290 nan 0.000 0.533 108 H N -0.547 118.525 119.070 0.004 0.000 2.581 108 H HA 0.530 5.086 4.556 -0.000 0.000 0.275 108 H C 0.942 176.276 175.328 0.009 0.000 1.126 108 H CA -0.325 55.725 56.048 0.003 0.000 1.097 108 H CB 0.324 30.084 29.762 -0.003 0.000 1.626 108 H HN 0.395 nan 8.280 nan 0.000 0.565 109 L N 0.638 121.921 121.223 0.099 0.000 2.344 109 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 109 L C 0.378 177.275 176.870 0.045 0.000 1.035 109 L CA -1.032 53.853 54.840 0.075 0.000 0.807 109 L CB 1.581 43.690 42.059 0.083 0.000 1.237 109 L HN 0.061 nan 8.230 nan 0.000 0.442 110 K N 0.690 121.114 120.400 0.040 0.000 2.469 110 K HA 0.050 4.370 4.320 -0.000 0.000 0.274 110 K C 1.024 177.639 176.600 0.025 0.000 0.983 110 K CA 0.316 56.620 56.287 0.028 0.000 0.974 110 K CB 0.881 33.397 32.500 0.026 0.000 0.913 110 K HN 0.772 nan 8.250 nan 0.000 0.493 111 A N 3.642 126.471 122.820 0.016 0.000 1.870 111 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 111 A C 1.038 178.633 177.584 0.018 0.000 1.224 111 A CA 1.850 53.894 52.037 0.013 0.000 0.650 111 A CB -0.299 18.706 19.000 0.008 0.000 0.836 111 A HN 0.798 nan 8.150 nan 0.000 0.454 112 N N 0.165 118.877 118.700 0.020 0.000 2.451 112 N HA 0.401 5.141 4.740 -0.000 0.000 0.264 112 N C -0.095 175.434 175.510 0.032 0.000 1.167 112 N CA 0.617 53.681 53.050 0.023 0.000 0.898 112 N CB 0.196 38.694 38.487 0.019 0.000 1.176 112 N HN 0.530 nan 8.380 nan 0.000 0.507 113 A N 0.821 123.664 122.820 0.038 0.000 2.445 113 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 113 A C 0.828 178.448 177.584 0.061 0.000 1.075 113 A CA 0.077 52.144 52.037 0.049 0.000 0.777 113 A CB 0.228 19.261 19.000 0.054 0.000 1.013 113 A HN 0.278 nan 8.150 nan 0.000 0.493 114 T N -0.823 113.771 114.554 0.067 0.000 2.916 114 T HA 0.815 5.165 4.350 -0.000 0.000 0.292 114 T C -0.075 174.690 174.700 0.108 0.000 1.064 114 T CA -0.136 62.013 62.100 0.081 0.000 1.011 114 T CB 1.960 70.868 68.868 0.066 0.000 1.152 114 T HN 1.496 nan 8.240 nan 0.000 0.510 115 G N -0.172 108.719 108.800 0.152 0.000 2.619 115 G HA2 0.701 4.661 3.960 -0.000 0.000 0.296 115 G HA3 0.701 4.661 3.960 -0.000 0.000 0.296 115 G C -1.830 173.184 174.900 0.190 0.000 1.334 115 G CA -0.940 44.299 45.100 0.232 0.000 0.934 115 G HN 1.037 nan 8.290 nan 0.000 0.476 116 I N 0.544 121.229 120.570 0.192 0.000 2.533 116 I HA 0.644 4.814 4.170 -0.000 0.000 0.290 116 I C -0.483 175.759 176.117 0.209 0.000 1.056 116 I CA -0.676 60.710 61.300 0.143 0.000 1.057 116 I CB 2.109 40.151 38.000 0.069 0.000 1.240 116 I HN 0.498 nan 8.210 nan 0.000 0.423 117 S N 5.945 121.747 115.700 0.171 0.000 2.489 117 S HA 0.546 5.016 4.470 -0.000 0.000 0.291 117 S C 0.011 174.695 174.600 0.142 0.000 1.151 117 S CA -0.504 57.802 58.200 0.177 0.000 1.082 117 S CB 1.345 64.600 63.200 0.092 0.000 1.019 117 S HN 0.633 nan 8.310 nan 0.000 0.492 118 L N 5.115 126.441 121.223 0.171 0.000 2.857 118 L HA 0.480 4.820 4.340 -0.000 0.000 0.249 118 L C -0.119 176.877 176.870 0.210 0.000 1.172 118 L CA 0.248 55.222 54.840 0.224 0.000 0.980 118 L CB -0.023 42.204 42.059 0.281 0.000 1.299 118 L HN 0.640 nan 8.230 nan 0.000 0.535 119 I N 0.177 120.824 120.570 0.128 0.000 2.441 119 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 119 I C 0.318 176.446 176.117 0.017 0.000 1.049 119 I CA -0.170 61.175 61.300 0.075 0.000 1.381 119 I CB 0.469 38.479 38.000 0.017 0.000 1.409 119 I HN 0.068 nan 8.210 nan 0.000 0.523 120 K N 5.122 125.531 120.400 0.015 0.000 2.281 120 K HA 0.680 5.000 4.320 -0.000 0.000 0.272 120 K C 0.036 176.621 176.600 -0.024 0.000 1.048 120 K CA -0.299 55.979 56.287 -0.016 0.000 0.898 120 K CB 1.590 34.077 32.500 -0.021 0.000 1.128 120 K HN 0.943 nan 8.250 nan 0.000 0.460 121 G N 0.404 109.172 108.800 -0.052 0.000 2.343 121 G HA2 0.310 4.270 3.960 -0.000 0.000 0.289 121 G HA3 0.310 4.270 3.960 -0.000 0.000 0.289 121 G C -1.666 173.188 174.900 -0.076 0.000 1.295 121 G CA -0.427 44.663 45.100 -0.017 0.000 0.869 121 G HN 0.548 nan 8.290 nan 0.000 0.522 122 V N -2.709 117.199 119.914 -0.010 0.000 3.087 122 V HA 0.902 5.022 4.120 -0.000 0.000 0.306 122 V C -1.479 174.671 176.094 0.093 0.000 1.187 122 V CA -0.974 61.311 62.300 -0.025 0.000 0.999 122 V CB 1.997 33.798 31.823 -0.036 0.000 1.049 122 V HN 0.780 nan 8.190 nan 0.000 0.431 123 D N 0.897 121.325 120.400 0.045 0.000 2.467 123 D HA 0.605 5.245 4.640 -0.000 0.000 0.245 123 D C -0.890 175.423 176.300 0.022 0.000 1.038 123 D CA -0.382 53.663 54.000 0.075 0.000 1.038 123 D CB 1.904 42.737 40.800 0.055 0.000 1.278 123 D HN 0.881 nan 8.370 nan 0.000 0.564 124 E N -0.571 119.640 120.200 0.017 0.000 2.212 124 E HA 0.632 4.982 4.350 -0.000 0.000 0.268 124 E C -0.671 175.929 176.600 -0.000 0.000 0.902 124 E CA -0.831 55.574 56.400 0.008 0.000 0.779 124 E CB 1.619 31.329 29.700 0.016 0.000 1.172 124 E HN 0.472 nan 8.360 nan 0.000 0.409 125 G N 2.665 111.462 108.800 -0.004 0.000 2.552 125 G HA2 0.311 4.271 3.960 -0.000 0.000 0.324 125 G HA3 0.311 4.271 3.960 -0.000 0.000 0.324 125 G C -1.952 172.927 174.900 -0.035 0.000 1.217 125 G CA -1.383 43.707 45.100 -0.016 0.000 0.989 125 G HN 0.413 nan 8.290 nan 0.000 0.490 126 P HA -0.099 nan 4.420 nan 0.000 0.221 126 P C 0.167 177.428 177.300 -0.065 0.000 1.141 126 P CA 1.253 64.318 63.100 -0.058 0.000 0.794 126 P CB 0.211 31.886 31.700 -0.042 0.000 0.764 127 N N -1.185 117.491 118.700 -0.040 0.000 2.751 127 N HA 0.447 5.187 4.740 -0.000 0.000 0.234 127 N C -0.215 175.302 175.510 0.011 0.000 1.403 127 N CA 0.429 53.463 53.050 -0.026 0.000 0.747 127 N CB 0.825 39.298 38.487 -0.022 0.000 1.326 127 N HN 0.071 nan 8.380 nan 0.000 0.532 128 G N 0.388 109.207 108.800 0.032 0.000 2.512 128 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.210 128 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.210 128 G C -1.034 173.907 174.900 0.067 0.000 1.295 128 G CA -0.621 44.538 45.100 0.098 0.000 0.934 128 G HN 0.496 nan 8.290 nan 0.000 0.554 129 L N 0.689 121.967 121.223 0.092 0.000 2.453 129 L HA 0.707 5.047 4.340 -0.000 0.000 0.272 129 L C 0.451 177.342 176.870 0.034 0.000 1.182 129 L CA 0.470 55.337 54.840 0.045 0.000 0.858 129 L CB 0.773 42.871 42.059 0.065 0.000 1.120 129 L HN 0.732 nan 8.230 nan 0.000 0.474 130 K N 5.568 125.977 120.400 0.014 0.000 2.613 130 K HA 0.407 4.727 4.320 -0.000 0.000 0.248 130 K C -1.289 175.301 176.600 -0.016 0.000 0.959 130 K CA -0.617 55.669 56.287 -0.001 0.000 0.855 130 K CB 0.892 33.387 32.500 -0.008 0.000 1.143 130 K HN 0.682 nan 8.250 nan 0.000 0.437 131 L N 5.479 126.690 121.223 -0.021 0.000 2.456 131 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 131 L C 1.796 178.617 176.870 -0.081 0.000 1.189 131 L CA -0.104 54.710 54.840 -0.043 0.000 0.846 131 L CB 0.517 42.559 42.059 -0.028 0.000 1.111 131 L HN 0.723 nan 8.230 nan 0.000 0.475 132 I N 0.986 121.480 120.570 -0.128 0.000 2.208 132 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 132 I C 2.492 178.519 176.117 -0.151 0.000 1.097 132 I CA 1.662 62.853 61.300 -0.182 0.000 1.363 132 I CB -0.200 37.638 38.000 -0.269 0.000 1.051 132 I HN 0.911 nan 8.210 nan 0.000 0.413 133 S N 0.234 115.868 115.700 -0.110 0.000 2.399 133 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 133 S C 1.759 176.300 174.600 -0.098 0.000 1.022 133 S CA 1.074 59.214 58.200 -0.099 0.000 0.983 133 S CB -0.451 62.721 63.200 -0.047 0.000 0.803 133 S HN 0.513 nan 8.310 nan 0.000 0.480 134 E N 0.831 120.985 120.200 -0.077 0.000 2.072 134 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 134 E C 2.173 178.725 176.600 -0.079 0.000 0.982 134 E CA 1.124 57.487 56.400 -0.063 0.000 0.803 134 E CB -0.330 29.344 29.700 -0.042 0.000 0.755 134 E HN 0.382 nan 8.360 nan 0.000 0.453 135 V N 1.726 121.584 119.914 -0.093 0.000 2.255 135 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 135 V C 2.298 178.311 176.094 -0.135 0.000 1.051 135 V CA 1.732 63.974 62.300 -0.098 0.000 1.018 135 V CB -0.432 31.332 31.823 -0.099 0.000 0.641 135 V HN 0.265 nan 8.190 nan 0.000 0.445 136 I N 0.616 121.063 120.570 -0.204 0.000 2.163 136 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 136 I C 2.596 178.571 176.117 -0.238 0.000 1.085 136 I CA 1.827 62.934 61.300 -0.321 0.000 1.347 136 I CB -0.993 36.670 38.000 -0.562 0.000 1.044 136 I HN 0.427 nan 8.210 nan 0.000 0.408 137 G N 0.241 108.943 108.800 -0.163 0.000 2.422 137 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 137 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 137 G C 1.543 176.406 174.900 -0.062 0.000 1.146 137 G CA 0.624 45.670 45.100 -0.091 0.000 0.769 137 G HN 0.436 nan 8.290 nan 0.000 0.547 138 E N -0.023 120.140 120.200 -0.063 0.000 2.112 138 E HA 0.002 4.351 4.350 -0.000 0.000 0.190 138 E C 2.810 179.385 176.600 -0.042 0.000 0.979 138 E CA 0.185 56.559 56.400 -0.044 0.000 0.814 138 E CB 0.004 29.681 29.700 -0.040 0.000 0.762 138 E HN 0.235 nan 8.360 nan 0.000 0.460 139 R N 0.578 121.044 120.500 -0.057 0.000 2.066 139 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 139 R C 2.282 178.564 176.300 -0.030 0.000 1.131 139 R CA 0.915 56.989 56.100 -0.044 0.000 0.955 139 R CB -0.377 29.888 30.300 -0.058 0.000 0.851 139 R HN 0.233 nan 8.270 nan 0.000 0.432 140 L N -0.057 121.142 121.223 -0.041 0.000 2.558 140 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 140 L C 0.867 177.741 176.870 0.006 0.000 1.128 140 L CA 0.362 55.199 54.840 -0.005 0.000 0.868 140 L CB -0.224 41.837 42.059 0.004 0.000 1.006 140 L HN 0.365 nan 8.230 nan 0.000 0.454 141 G N 2.314 111.109 108.800 -0.008 0.000 2.314 141 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.292 141 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.292 141 G C 0.002 174.910 174.900 0.013 0.000 1.059 141 G CA 0.693 45.793 45.100 -0.000 0.000 0.982 141 G HN 0.505 nan 8.290 nan 0.000 0.505 142 I N -3.376 117.204 120.570 0.017 0.000 2.865 142 I HA 0.777 4.947 4.170 -0.000 0.000 0.302 142 I C -2.606 173.529 176.117 0.031 0.000 1.140 142 I CA -3.372 57.950 61.300 0.037 0.000 1.021 142 I CB 2.109 40.154 38.000 0.076 0.000 1.233 142 I HN -0.107 nan 8.210 nan 0.000 0.427 143 P HA 0.357 nan 4.420 nan 0.000 0.271 143 P C -0.952 176.375 177.300 0.045 0.000 1.218 143 P CA -0.162 62.957 63.100 0.032 0.000 0.780 143 P CB 0.565 32.285 31.700 0.033 0.000 0.901 144 M N 1.038 120.658 119.600 0.033 0.000 2.518 144 M HA 0.405 4.885 4.480 -0.000 0.000 0.300 144 M C -0.343 175.980 176.300 0.039 0.000 1.175 144 M CA -0.288 55.038 55.300 0.043 0.000 0.890 144 M CB 2.409 35.018 32.600 0.016 0.000 1.710 144 M HN 0.256 nan 8.290 nan 0.000 0.453 145 S N 1.027 116.759 115.700 0.055 0.000 2.751 145 S HA 0.914 5.384 4.470 -0.000 0.000 0.310 145 S C -0.893 173.737 174.600 0.051 0.000 1.128 145 S CA -0.737 57.489 58.200 0.044 0.000 0.931 145 S CB 2.601 65.828 63.200 0.045 0.000 1.177 145 S HN 0.602 nan 8.310 nan 0.000 0.530 146 V N -0.378 119.562 119.914 0.042 0.000 2.888 146 V HA 0.750 4.870 4.120 -0.000 0.000 0.309 146 V C -1.337 174.791 176.094 0.056 0.000 1.114 146 V CA -0.818 61.513 62.300 0.051 0.000 0.940 146 V CB 1.524 33.365 31.823 0.029 0.000 1.021 146 V HN 0.797 nan 8.190 nan 0.000 0.426 147 L N 5.130 126.408 121.223 0.091 0.000 2.343 147 L HA 0.817 5.157 4.340 -0.000 0.000 0.278 147 L C -0.971 175.987 176.870 0.146 0.000 0.996 147 L CA -0.359 54.550 54.840 0.115 0.000 0.831 147 L CB 1.545 43.700 42.059 0.160 0.000 1.232 147 L HN 0.780 nan 8.230 nan 0.000 0.413 148 M N 4.626 124.278 119.600 0.087 0.000 2.324 148 M HA 0.709 5.189 4.480 -0.000 0.000 0.288 148 M C -0.274 176.038 176.300 0.020 0.000 1.097 148 M CA -0.476 54.860 55.300 0.059 0.000 0.928 148 M CB 1.494 34.102 32.600 0.013 0.000 1.648 148 M HN 0.687 nan 8.290 nan 0.000 0.460 149 G N 1.274 110.080 108.800 0.009 0.000 2.495 149 G HA2 0.661 4.621 3.960 -0.000 0.000 0.294 149 G HA3 0.661 4.621 3.960 -0.000 0.000 0.294 149 G C -1.715 173.153 174.900 -0.053 0.000 1.397 149 G CA -0.458 44.628 45.100 -0.024 0.000 0.790 149 G HN 0.784 nan 8.290 nan 0.000 0.486 150 A N 0.813 123.603 122.820 -0.051 0.000 2.666 150 A HA 0.514 4.834 4.320 -0.000 0.000 0.301 150 A C 0.006 177.543 177.584 -0.079 0.000 1.470 150 A CA -0.334 51.666 52.037 -0.063 0.000 1.159 150 A CB -0.563 18.417 19.000 -0.033 0.000 1.116 150 A HN 0.440 nan 8.150 nan 0.000 0.548 151 N N 3.139 121.729 118.700 -0.183 0.000 2.757 151 N HA 0.166 4.906 4.740 -0.000 0.000 0.296 151 N C -0.489 174.767 175.510 -0.423 0.000 1.874 151 N CA -0.389 52.500 53.050 -0.269 0.000 0.885 151 N CB 0.593 38.846 38.487 -0.389 0.000 1.242 151 N HN 0.476 nan 8.380 nan 0.000 0.488 152 I N 1.322 121.760 120.570 -0.220 0.000 2.821 152 I HA -0.118 4.052 4.170 -0.000 0.000 0.294 152 I C 1.867 177.899 176.117 -0.143 0.000 1.210 152 I CA 0.308 61.505 61.300 -0.172 0.000 1.430 152 I CB 0.184 38.144 38.000 -0.067 0.000 1.356 152 I HN 0.277 nan 8.210 nan 0.000 0.563 153 A N 6.118 128.868 122.820 -0.116 0.000 1.865 153 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 153 A C 2.336 179.959 177.584 0.065 0.000 1.191 153 A CA 2.268 54.351 52.037 0.076 0.000 0.623 153 A CB -0.825 18.294 19.000 0.198 0.000 0.826 153 A HN 0.853 nan 8.150 nan 0.000 0.444 154 S N 0.118 115.852 115.700 0.057 0.000 2.374 154 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 154 S C 1.688 176.321 174.600 0.056 0.000 1.037 154 S CA 1.759 60.006 58.200 0.078 0.000 1.024 154 S CB -0.657 62.597 63.200 0.090 0.000 0.861 154 S HN 0.689 nan 8.310 nan 0.000 0.456 155 E N 0.733 120.954 120.200 0.034 0.000 2.072 155 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 155 E C 2.256 178.865 176.600 0.015 0.000 0.982 155 E CA 1.180 57.599 56.400 0.033 0.000 0.803 155 E CB -0.367 29.347 29.700 0.025 0.000 0.755 155 E HN 0.444 nan 8.360 nan 0.000 0.453 156 V N 1.716 121.635 119.914 0.008 0.000 2.287 156 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 156 V C 2.428 178.465 176.094 -0.095 0.000 1.053 156 V CA 1.931 64.224 62.300 -0.013 0.000 1.027 156 V CB -0.835 31.028 31.823 0.068 0.000 0.646 156 V HN 0.307 nan 8.190 nan 0.000 0.447 157 A N -0.414 122.312 122.820 -0.155 0.000 1.978 157 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 157 A C 1.885 179.246 177.584 -0.372 0.000 1.170 157 A CA 2.047 53.832 52.037 -0.420 0.000 0.636 157 A CB -0.537 18.032 19.000 -0.719 0.000 0.810 157 A HN 0.559 nan 8.150 nan 0.000 0.448 158 D N -0.814 119.528 120.400 -0.096 0.000 2.349 158 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 158 D C 0.098 176.431 176.300 0.054 0.000 1.029 158 D CA 0.480 54.528 54.000 0.080 0.000 0.879 158 D CB -0.142 40.736 40.800 0.130 0.000 0.906 158 D HN 0.611 nan 8.370 nan 0.000 0.528 159 E N -0.029 120.178 120.200 0.013 0.000 2.868 159 E HA -0.164 4.186 4.350 -0.000 0.000 0.278 159 E C -0.366 176.283 176.600 0.081 0.000 1.009 159 E CA 0.477 56.900 56.400 0.040 0.000 0.856 159 E CB -0.532 29.196 29.700 0.047 0.000 1.428 159 E HN 0.228 nan 8.360 nan 0.000 0.423 160 K N 0.404 120.850 120.400 0.077 0.000 2.326 160 K HA 0.117 4.437 4.320 -0.000 0.000 0.275 160 K C 0.239 176.917 176.600 0.129 0.000 1.018 160 K CA -0.274 56.077 56.287 0.107 0.000 0.962 160 K CB 0.264 32.813 32.500 0.083 0.000 0.953 160 K HN 0.029 nan 8.250 nan 0.000 0.475 161 F N 3.321 123.308 119.950 0.062 0.000 2.607 161 F HA -0.031 4.496 4.527 -0.000 0.000 0.374 161 F C 0.503 176.352 175.800 0.082 0.000 1.104 161 F CA 0.228 58.271 58.000 0.072 0.000 1.296 161 F CB 0.237 39.266 39.000 0.048 0.000 1.085 161 F HN 0.693 nan 8.300 nan 0.000 0.584 162 C N 3.749 122.399 119.300 -1.083 0.000 3.275 162 C HA 0.776 5.236 4.460 -0.000 0.000 0.340 162 C C -1.304 173.254 174.990 -0.720 0.000 1.366 162 C CA -1.000 57.590 59.018 -0.714 0.000 1.227 162 C CB 1.311 28.948 27.740 -0.172 0.000 1.512 162 C HN 0.927 nan 8.230 nan 0.000 0.461 163 E N 0.282 120.232 120.200 -0.416 0.000 2.423 163 E HA 0.831 5.181 4.350 -0.000 0.000 0.269 163 E C -0.991 175.417 176.600 -0.319 0.000 0.948 163 E CA -0.515 55.658 56.400 -0.378 0.000 0.802 163 E CB 2.198 31.759 29.700 -0.230 0.000 1.339 163 E HN 0.887 nan 8.360 nan 0.000 0.445 164 T N -0.400 113.925 114.554 -0.381 0.000 2.821 164 T HA 0.417 4.767 4.350 -0.000 0.000 0.306 164 T C -1.533 173.057 174.700 -0.183 0.000 1.313 164 T CA -0.490 61.453 62.100 -0.261 0.000 1.012 164 T CB 2.013 70.682 68.868 -0.332 0.000 1.298 164 T HN 0.453 nan 8.240 nan 0.000 0.502 165 T N 2.700 117.198 114.554 -0.094 0.000 2.807 165 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 165 T C -0.504 174.174 174.700 -0.038 0.000 0.993 165 T CA -0.439 61.621 62.100 -0.066 0.000 0.970 165 T CB 0.576 69.412 68.868 -0.053 0.000 0.950 165 T HN 0.438 nan 8.240 nan 0.000 0.441 166 I N 2.405 122.955 120.570 -0.034 0.000 2.378 166 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 166 I C 0.768 176.880 176.117 -0.008 0.000 0.992 166 I CA -0.756 60.538 61.300 -0.009 0.000 1.154 166 I CB 1.565 39.563 38.000 -0.003 0.000 1.315 166 I HN 0.725 nan 8.210 nan 0.000 0.448 167 G N 5.095 113.894 108.800 -0.002 0.000 2.319 167 G HA2 0.485 4.445 3.960 -0.000 0.000 0.308 167 G HA3 0.485 4.445 3.960 -0.000 0.000 0.308 167 G C -1.191 173.713 174.900 0.006 0.000 1.117 167 G CA -0.220 44.877 45.100 -0.005 0.000 0.903 167 G HN 0.672 nan 8.290 nan 0.000 0.436 168 C N 3.160 122.464 119.300 0.007 0.000 2.811 168 C HA 0.519 4.979 4.460 -0.000 0.000 0.352 168 C C 1.054 176.051 174.990 0.011 0.000 1.098 168 C CA -0.821 58.205 59.018 0.013 0.000 1.295 168 C CB 1.131 28.882 27.740 0.019 0.000 1.758 168 C HN 0.913 nan 8.230 nan 0.000 0.488 169 K N 1.368 121.775 120.400 0.012 0.000 2.186 169 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 169 K C 0.099 176.706 176.600 0.012 0.000 1.052 169 K CA 0.834 57.127 56.287 0.010 0.000 0.965 169 K CB 0.066 32.572 32.500 0.009 0.000 0.746 169 K HN 0.700 nan 8.250 nan 0.000 0.457 170 D N 0.810 121.219 120.400 0.015 0.000 2.339 170 D HA 0.080 4.720 4.640 -0.000 0.000 0.241 170 D C -1.983 174.327 176.300 0.018 0.000 1.183 170 D CA -2.316 51.694 54.000 0.016 0.000 0.859 170 D CB 1.493 42.305 40.800 0.019 0.000 1.067 170 D HN -0.208 nan 8.370 nan 0.000 0.484 171 P HA -0.203 nan 4.420 nan 0.000 0.215 171 P C 0.986 178.298 177.300 0.019 0.000 1.157 171 P CA 1.587 64.696 63.100 0.015 0.000 0.874 171 P CB 0.144 31.852 31.700 0.012 0.000 0.790 172 A N -0.358 122.473 122.820 0.018 0.000 1.873 172 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 172 A C 2.450 180.051 177.584 0.030 0.000 1.193 172 A CA 2.396 54.445 52.037 0.020 0.000 0.629 172 A CB -1.657 17.353 19.000 0.016 0.000 0.826 172 A HN 0.175 nan 8.150 nan 0.000 0.447 173 Q N -0.275 119.545 119.800 0.033 0.000 2.124 173 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 173 Q C 1.934 177.962 176.000 0.047 0.000 0.977 173 Q CA 2.166 57.995 55.803 0.044 0.000 0.850 173 Q CB -0.970 27.792 28.738 0.040 0.000 0.901 173 Q HN 0.514 nan 8.270 nan 0.000 0.429 174 G N 0.028 108.849 108.800 0.035 0.000 2.446 174 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.217 174 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.217 174 G C 1.400 176.322 174.900 0.038 0.000 1.168 174 G CA 1.046 46.164 45.100 0.031 0.000 0.771 174 G HN 0.451 nan 8.290 nan 0.000 0.551 175 Q N -0.149 119.674 119.800 0.039 0.000 2.119 175 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 175 Q C 2.311 178.356 176.000 0.074 0.000 0.972 175 Q CA 0.724 56.554 55.803 0.045 0.000 0.847 175 Q CB -0.450 28.309 28.738 0.035 0.000 0.903 175 Q HN 0.397 nan 8.270 nan 0.000 0.433 176 L N -0.241 121.035 121.223 0.088 0.000 2.056 176 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 176 L C 1.949 178.950 176.870 0.218 0.000 1.078 176 L CA 1.642 56.575 54.840 0.155 0.000 0.749 176 L CB -0.745 41.391 42.059 0.128 0.000 0.901 176 L HN 0.406 nan 8.230 nan 0.000 0.433 177 L N 0.127 121.425 121.223 0.124 0.000 2.083 177 L HA -0.249 4.090 4.340 -0.000 0.000 0.209 177 L C 2.691 179.589 176.870 0.045 0.000 1.083 177 L CA 1.500 56.380 54.840 0.067 0.000 0.752 177 L CB -0.467 41.617 42.059 0.043 0.000 0.899 177 L HN 0.336 nan 8.230 nan 0.000 0.433 178 K N 0.585 121.019 120.400 0.057 0.000 2.097 178 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 178 K C 1.826 178.467 176.600 0.069 0.000 1.050 178 K CA 1.392 57.704 56.287 0.042 0.000 0.938 178 K CB 0.077 32.597 32.500 0.032 0.000 0.718 178 K HN 0.334 nan 8.250 nan 0.000 0.442 179 E N 0.480 120.756 120.200 0.126 0.000 2.106 179 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 179 E C 1.924 178.625 176.600 0.168 0.000 0.984 179 E CA 0.892 57.400 56.400 0.180 0.000 0.806 179 E CB -0.053 29.795 29.700 0.248 0.000 0.750 179 E HN 0.203 nan 8.360 nan 0.000 0.458 180 L N 0.364 121.610 121.223 0.039 0.000 2.141 180 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 180 L C 1.876 178.628 176.870 -0.197 0.000 1.094 180 L CA 1.543 56.144 54.840 -0.399 0.000 0.763 180 L CB 0.046 41.618 42.059 -0.811 0.000 0.908 180 L HN 0.119 nan 8.230 nan 0.000 0.437 181 M N -1.572 117.999 119.600 -0.049 0.000 2.615 181 M HA 0.128 4.608 4.480 -0.000 0.000 0.262 181 M C 0.983 177.405 176.300 0.204 0.000 1.198 181 M CA 0.251 55.592 55.300 0.067 0.000 1.165 181 M CB -0.719 31.953 32.600 0.120 0.000 1.310 181 M HN 0.249 nan 8.290 nan 0.000 0.494 182 Q N 1.608 121.480 119.800 0.120 0.000 2.330 182 Q HA 0.086 4.426 4.340 -0.000 0.000 0.279 182 Q C -0.884 175.206 176.000 0.149 0.000 1.024 182 Q CA 0.797 56.674 55.803 0.123 0.000 0.900 182 Q CB 0.762 29.532 28.738 0.054 0.000 1.221 182 Q HN 0.122 nan 8.270 nan 0.000 0.396 183 T N 4.214 118.883 114.554 0.191 0.000 2.901 183 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 183 T C -2.223 172.567 174.700 0.150 0.000 1.084 183 T CA -1.392 60.803 62.100 0.158 0.000 1.008 183 T CB 1.603 70.576 68.868 0.175 0.000 1.170 183 T HN 0.440 nan 8.240 nan 0.000 0.509 184 P HA 0.087 nan 4.420 nan 0.000 0.228 184 P C 0.275 177.708 177.300 0.221 0.000 1.151 184 P CA 0.939 64.127 63.100 0.147 0.000 0.770 184 P CB 0.099 31.866 31.700 0.111 0.000 0.786 185 N N -2.738 116.088 118.700 0.210 0.000 2.159 185 N HA 0.141 4.881 4.740 -0.000 0.000 0.217 185 N C -0.569 175.017 175.510 0.126 0.000 1.223 185 N CA -0.178 53.008 53.050 0.227 0.000 0.896 185 N CB 0.347 38.947 38.487 0.188 0.000 1.064 185 N HN -0.053 nan 8.380 nan 0.000 0.518 186 F N 2.373 122.294 119.950 -0.049 0.000 2.550 186 F HA 0.396 4.923 4.527 -0.000 0.000 0.348 186 F C -0.618 175.152 175.800 -0.050 0.000 1.219 186 F CA -0.970 56.979 58.000 -0.084 0.000 1.203 186 F CB 0.163 39.145 39.000 -0.030 0.000 1.436 186 F HN -0.258 nan 8.300 nan 0.000 0.541 187 R N 5.012 125.368 120.500 -0.240 0.000 2.316 187 R HA 0.427 4.767 4.340 -0.000 0.000 0.314 187 R C -0.497 175.640 176.300 -0.272 0.000 1.069 187 R CA -0.186 55.824 56.100 -0.151 0.000 0.959 187 R CB 1.030 31.335 30.300 0.008 0.000 0.987 187 R HN 0.533 nan 8.270 nan 0.000 0.446 188 I N 1.668 122.119 120.570 -0.197 0.000 2.412 188 I HA 0.246 4.416 4.170 -0.000 0.000 0.296 188 I C 0.262 176.323 176.117 -0.094 0.000 0.987 188 I CA -0.453 60.730 61.300 -0.195 0.000 1.180 188 I CB 2.165 40.060 38.000 -0.176 0.000 1.340 188 I HN 0.329 nan 8.210 nan 0.000 0.455 189 T N 5.082 119.585 114.554 -0.085 0.000 2.807 189 T HA 0.473 4.823 4.350 -0.000 0.000 0.279 189 T C -0.413 174.264 174.700 -0.039 0.000 0.993 189 T CA -0.458 61.616 62.100 -0.043 0.000 0.970 189 T CB 1.920 70.769 68.868 -0.033 0.000 0.950 189 T HN 0.164 nan 8.240 nan 0.000 0.441 190 V N 4.420 124.321 119.914 -0.021 0.000 2.398 190 V HA 0.691 4.811 4.120 -0.000 0.000 0.286 190 V C 0.189 176.277 176.094 -0.010 0.000 1.026 190 V CA -0.632 61.660 62.300 -0.014 0.000 0.868 190 V CB 1.232 33.053 31.823 -0.003 0.000 0.982 190 V HN 0.791 nan 8.190 nan 0.000 0.443 191 V N 2.725 122.632 119.914 -0.012 0.000 3.074 191 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 191 V C 0.326 176.416 176.094 -0.007 0.000 1.117 191 V CA -0.597 61.697 62.300 -0.010 0.000 1.014 191 V CB 2.166 33.978 31.823 -0.018 0.000 1.057 191 V HN 0.704 nan 8.190 nan 0.000 0.438 192 Q N 0.289 120.086 119.800 -0.004 0.000 2.376 192 Q HA 0.100 4.440 4.340 -0.000 0.000 0.206 192 Q C 0.290 176.288 176.000 -0.004 0.000 0.921 192 Q CA 0.751 56.553 55.803 -0.001 0.000 0.911 192 Q CB 0.325 29.065 28.738 0.004 0.000 1.032 192 Q HN 0.976 nan 8.270 nan 0.000 0.510 193 E N 1.562 121.756 120.200 -0.009 0.000 1.802 193 E HA 0.099 4.449 4.350 -0.000 0.000 0.265 193 E C 0.738 177.324 176.600 -0.022 0.000 1.168 193 E CA -0.230 56.164 56.400 -0.011 0.000 1.033 193 E CB 0.437 30.132 29.700 -0.007 0.000 1.095 193 E HN -0.122 nan 8.360 nan 0.000 0.436 194 V N 2.841 122.747 119.914 -0.012 0.000 2.250 194 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 194 V C 1.623 177.706 176.094 -0.018 0.000 1.060 194 V CA 2.352 64.645 62.300 -0.013 0.000 1.030 194 V CB -0.462 31.359 31.823 -0.003 0.000 0.643 194 V HN 0.583 nan 8.190 nan 0.000 0.445 195 D N -0.001 120.393 120.400 -0.010 0.000 2.127 195 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 195 D C 2.316 178.609 176.300 -0.012 0.000 1.000 195 D CA 2.206 56.205 54.000 -0.001 0.000 0.839 195 D CB -0.664 40.145 40.800 0.016 0.000 0.955 195 D HN 0.457 nan 8.370 nan 0.000 0.446 196 T N 0.434 114.967 114.554 -0.034 0.000 2.720 196 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 196 T C 2.244 176.827 174.700 -0.195 0.000 1.037 196 T CA 1.016 63.052 62.100 -0.107 0.000 1.144 196 T CB -0.451 68.326 68.868 -0.152 0.000 0.864 196 T HN -0.030 nan 8.240 nan 0.000 0.444 197 V N 1.349 121.174 119.914 -0.149 0.000 2.287 197 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 197 V C 2.527 178.569 176.094 -0.086 0.000 1.053 197 V CA 2.013 64.233 62.300 -0.134 0.000 1.027 197 V CB -0.586 31.189 31.823 -0.080 0.000 0.646 197 V HN 0.552 nan 8.190 nan 0.000 0.447 198 E N -0.249 119.921 120.200 -0.051 0.000 2.047 198 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 198 E C 2.160 178.745 176.600 -0.024 0.000 0.987 198 E CA 1.475 57.858 56.400 -0.028 0.000 0.799 198 E CB -0.161 29.528 29.700 -0.019 0.000 0.752 198 E HN 0.468 nan 8.360 nan 0.000 0.449 199 I N 0.727 121.292 120.570 -0.009 0.000 2.335 199 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 199 I C 2.088 178.222 176.117 0.029 0.000 1.129 199 I CA 0.961 62.282 61.300 0.035 0.000 1.402 199 I CB -0.309 37.764 38.000 0.121 0.000 1.069 199 I HN 0.340 nan 8.210 nan 0.000 0.424 200 C N 0.379 119.667 119.300 -0.018 0.000 2.432 200 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 200 C C 2.888 177.879 174.990 0.002 0.000 1.249 200 C CA 1.074 60.094 59.018 0.003 0.000 1.725 200 C CB -1.996 25.682 27.740 -0.102 0.000 2.028 200 C HN 0.680 nan 8.230 nan 0.000 0.477 201 G N 0.029 108.814 108.800 -0.024 0.000 2.450 201 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.220 201 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.220 201 G C 1.817 176.694 174.900 -0.039 0.000 1.130 201 G CA 1.128 46.211 45.100 -0.028 0.000 0.760 201 G HN 0.637 nan 8.290 nan 0.000 0.557 202 A N 0.604 123.397 122.820 -0.045 0.000 1.854 202 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 202 A C 2.381 179.891 177.584 -0.124 0.000 1.192 202 A CA 1.110 53.101 52.037 -0.077 0.000 0.611 202 A CB -0.363 18.589 19.000 -0.081 0.000 0.832 202 A HN 0.325 nan 8.150 nan 0.000 0.442 203 L N -0.205 120.942 121.223 -0.126 0.000 2.217 203 L HA -0.145 4.194 4.340 -0.000 0.000 0.211 203 L C 2.415 179.236 176.870 -0.082 0.000 1.107 203 L CA 1.532 56.250 54.840 -0.204 0.000 0.783 203 L CB -0.505 41.458 42.059 -0.160 0.000 0.919 203 L HN 0.526 nan 8.230 nan 0.000 0.442 204 K N -0.505 119.888 120.400 -0.011 0.000 2.209 204 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 204 K C 1.607 178.193 176.600 -0.024 0.000 1.048 204 K CA 1.320 57.618 56.287 0.019 0.000 0.940 204 K CB -0.419 32.094 32.500 0.023 0.000 0.729 204 K HN 0.126 nan 8.250 nan 0.000 0.451 205 N N 0.582 119.244 118.700 -0.063 0.000 2.331 205 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 205 N C 1.579 177.029 175.510 -0.099 0.000 1.019 205 N CA 1.101 54.102 53.050 -0.081 0.000 0.881 205 N CB -0.065 38.373 38.487 -0.082 0.000 0.972 205 N HN 0.106 nan 8.380 nan 0.000 0.435 206 V N 0.615 120.466 119.914 -0.105 0.000 2.323 206 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 206 V C 2.427 178.515 176.094 -0.009 0.000 1.041 206 V CA 1.032 63.279 62.300 -0.087 0.000 1.025 206 V CB -0.509 31.203 31.823 -0.186 0.000 0.656 206 V HN 0.020 nan 8.190 nan 0.000 0.451 207 V N 0.749 120.705 119.914 0.069 0.000 2.324 207 V HA -0.307 3.812 4.120 -0.000 0.000 0.250 207 V C 2.740 178.813 176.094 -0.035 0.000 1.060 207 V CA 2.157 64.517 62.300 0.101 0.000 1.042 207 V CB -1.358 30.545 31.823 0.133 0.000 0.650 207 V HN 0.561 nan 8.190 nan 0.000 0.450 208 A N -0.257 122.516 122.820 -0.079 0.000 2.019 208 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 208 A C 2.362 179.785 177.584 -0.267 0.000 1.164 208 A CA 1.949 53.901 52.037 -0.142 0.000 0.644 208 A CB -0.614 18.318 19.000 -0.112 0.000 0.805 208 A HN 0.383 nan 8.150 nan 0.000 0.449 209 V N -0.233 119.479 119.914 -0.337 0.000 2.427 209 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 209 V C 2.778 178.242 176.094 -1.050 0.000 1.051 209 V CA 1.837 63.758 62.300 -0.631 0.000 1.048 209 V CB -1.405 30.067 31.823 -0.585 0.000 0.666 209 V HN 0.594 nan 8.190 nan 0.000 0.456 210 G N -0.275 108.115 108.800 -0.684 0.000 2.402 210 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 210 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 210 G C 1.769 176.349 174.900 -0.532 0.000 1.162 210 G CA 0.970 45.617 45.100 -0.754 0.000 0.777 210 G HN 0.594 nan 8.290 nan 0.000 0.539 211 A N 0.893 123.533 122.820 -0.299 0.000 1.933 211 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 211 A C 2.684 180.143 177.584 -0.208 0.000 1.175 211 A CA 2.075 53.992 52.037 -0.200 0.000 0.628 211 A CB -0.991 17.898 19.000 -0.185 0.000 0.814 211 A HN 0.513 nan 8.150 nan 0.000 0.444 212 G N -1.308 107.317 108.800 -0.292 0.000 2.422 212 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 212 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 212 G C 1.475 176.350 174.900 -0.041 0.000 1.146 212 G CA 0.885 45.871 45.100 -0.190 0.000 0.769 212 G HN 0.530 nan 8.290 nan 0.000 0.547 213 F N 0.552 120.381 119.950 -0.203 0.000 2.075 213 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 213 F C 3.066 178.830 175.800 -0.059 0.000 1.113 213 F CA 0.667 58.555 58.000 -0.187 0.000 1.218 213 F CB -0.344 38.361 39.000 -0.492 0.000 0.984 213 F HN 0.152 nan 8.300 nan 0.000 0.472 214 C N 0.084 119.461 119.300 0.128 0.000 2.425 214 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 214 C C 2.305 177.480 174.990 0.309 0.000 1.280 214 C CA 0.772 59.948 59.018 0.264 0.000 1.744 214 C CB -0.964 26.846 27.740 0.117 0.000 1.989 214 C HN 0.463 nan 8.230 nan 0.000 0.491 215 D N 0.618 121.101 120.400 0.138 0.000 2.144 215 D HA -0.046 4.593 4.640 -0.000 0.000 0.200 215 D C 2.330 178.687 176.300 0.095 0.000 0.978 215 D CA 1.689 55.745 54.000 0.093 0.000 0.833 215 D CB -0.731 40.080 40.800 0.017 0.000 0.961 215 D HN 0.568 nan 8.370 nan 0.000 0.470 216 G N 0.138 109.010 108.800 0.120 0.000 2.509 216 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 216 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 216 G C 1.458 176.410 174.900 0.087 0.000 1.124 216 G CA 0.094 45.257 45.100 0.105 0.000 0.776 216 G HN 0.265 nan 8.290 nan 0.000 0.547 217 L N -0.225 121.083 121.223 0.142 0.000 2.607 217 L HA 0.324 4.664 4.340 -0.000 0.000 0.228 217 L C 1.810 178.596 176.870 -0.140 0.000 1.123 217 L CA 0.406 55.301 54.840 0.091 0.000 0.890 217 L CB 0.356 42.620 42.059 0.341 0.000 1.103 217 L HN 0.296 nan 8.230 nan 0.000 0.468 218 G N -0.384 108.359 108.800 -0.095 0.000 2.141 218 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 218 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 218 G C 0.093 174.828 174.900 -0.275 0.000 0.984 218 G CA -0.429 44.552 45.100 -0.198 0.000 0.660 218 G HN 0.147 nan 8.290 nan 0.000 0.525 219 F N 0.244 120.213 119.950 0.031 0.000 2.362 219 F HA 0.661 5.188 4.527 -0.000 0.000 0.311 219 F C 1.473 177.286 175.800 0.022 0.000 1.161 219 F CA 0.604 58.623 58.000 0.032 0.000 1.085 219 F CB 0.828 39.855 39.000 0.046 0.000 1.311 219 F HN 0.177 nan 8.300 nan 0.000 0.524 220 G N -0.592 108.358 108.800 0.251 0.000 3.212 220 G HA2 0.171 4.131 3.960 -0.000 0.000 0.188 220 G HA3 0.171 4.131 3.960 -0.000 0.000 0.188 220 G C 0.065 175.043 174.900 0.130 0.000 1.254 220 G CA -0.374 44.815 45.100 0.148 0.000 0.957 220 G HN 0.476 nan 8.290 nan 0.000 0.596 221 D N 0.387 120.866 120.400 0.132 0.000 2.097 221 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 221 D C 2.120 178.489 176.300 0.116 0.000 0.989 221 D CA 0.958 55.051 54.000 0.154 0.000 0.827 221 D CB -0.032 40.873 40.800 0.175 0.000 0.966 221 D HN 0.174 nan 8.370 nan 0.000 0.456 222 N N 0.407 119.166 118.700 0.097 0.000 2.149 222 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 222 N C 1.837 177.375 175.510 0.047 0.000 1.019 222 N CA 1.137 54.229 53.050 0.070 0.000 0.857 222 N CB -0.596 37.931 38.487 0.067 0.000 0.997 222 N HN 0.197 nan 8.380 nan 0.000 0.426 223 T N 0.813 115.402 114.554 0.057 0.000 2.732 223 T HA -0.082 4.268 4.350 -0.000 0.000 0.261 223 T C 1.894 176.588 174.700 -0.010 0.000 1.040 223 T CA 1.032 63.128 62.100 -0.006 0.000 1.145 223 T CB -0.055 68.803 68.868 -0.017 0.000 0.866 223 T HN 0.279 nan 8.240 nan 0.000 0.427 224 K N 1.237 121.642 120.400 0.009 0.000 2.103 224 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 224 K C 2.423 179.024 176.600 0.001 0.000 1.048 224 K CA 1.314 57.578 56.287 -0.038 0.000 0.930 224 K CB -0.344 32.067 32.500 -0.149 0.000 0.716 224 K HN 0.277 nan 8.250 nan 0.000 0.444 225 A N 0.883 123.732 122.820 0.048 0.000 1.902 225 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 225 A C 2.326 179.918 177.584 0.013 0.000 1.181 225 A CA 1.841 53.912 52.037 0.058 0.000 0.623 225 A CB -0.848 18.192 19.000 0.068 0.000 0.818 225 A HN 0.494 nan 8.150 nan 0.000 0.443 226 A N -0.467 122.347 122.820 -0.010 0.000 1.883 226 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 226 A C 2.231 179.782 177.584 -0.055 0.000 1.186 226 A CA 1.893 53.902 52.037 -0.047 0.000 0.624 226 A CB -1.083 17.878 19.000 -0.064 0.000 0.822 226 A HN 0.429 nan 8.150 nan 0.000 0.444 227 V N 0.302 120.202 119.914 -0.023 0.000 2.332 227 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 227 V C 2.427 178.522 176.094 0.002 0.000 1.055 227 V CA 2.150 64.457 62.300 0.012 0.000 1.038 227 V CB -0.716 31.144 31.823 0.062 0.000 0.651 227 V HN 0.575 nan 8.190 nan 0.000 0.450 228 I N -0.704 119.869 120.570 0.006 0.000 2.252 228 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 228 I C 2.765 178.884 176.117 0.003 0.000 1.102 228 I CA 1.530 62.844 61.300 0.023 0.000 1.385 228 I CB -0.455 37.576 38.000 0.051 0.000 1.064 228 I HN 0.214 nan 8.210 nan 0.000 0.414 229 R N 1.276 121.762 120.500 -0.024 0.000 2.073 229 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 229 R C 2.355 178.584 176.300 -0.118 0.000 1.134 229 R CA 1.494 57.562 56.100 -0.053 0.000 0.952 229 R CB -0.229 30.035 30.300 -0.061 0.000 0.850 229 R HN 0.328 nan 8.270 nan 0.000 0.433 230 L N -0.560 120.548 121.223 -0.192 0.000 2.141 230 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 230 L C 2.547 179.263 176.870 -0.257 0.000 1.094 230 L CA 1.246 55.861 54.840 -0.376 0.000 0.763 230 L CB -0.675 41.060 42.059 -0.540 0.000 0.908 230 L HN 0.428 nan 8.230 nan 0.000 0.437 231 G N 0.219 108.956 108.800 -0.105 0.000 2.418 231 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 231 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 231 G C 1.561 176.484 174.900 0.038 0.000 1.158 231 G CA 0.519 45.618 45.100 -0.001 0.000 0.771 231 G HN 0.200 nan 8.290 nan 0.000 0.545 232 L N 0.419 121.655 121.223 0.021 0.000 2.093 232 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 232 L C 2.683 179.527 176.870 -0.043 0.000 1.085 232 L CA 1.846 56.703 54.840 0.029 0.000 0.755 232 L CB -0.385 41.688 42.059 0.022 0.000 0.904 232 L HN 0.302 nan 8.230 nan 0.000 0.435 233 M N -1.032 118.524 119.600 -0.075 0.000 2.117 233 M HA -0.235 4.245 4.480 -0.000 0.000 0.262 233 M C 2.008 178.301 176.300 -0.012 0.000 1.065 233 M CA 1.900 57.156 55.300 -0.073 0.000 1.114 233 M CB -0.148 32.387 32.600 -0.110 0.000 1.361 233 M HN 0.353 nan 8.290 nan 0.000 0.408 234 E N -0.074 120.111 120.200 -0.025 0.000 2.106 234 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 234 E C 1.983 178.773 176.600 0.317 0.000 0.984 234 E CA 1.460 57.883 56.400 0.038 0.000 0.806 234 E CB -0.159 29.244 29.700 -0.496 0.000 0.750 234 E HN 0.615 nan 8.360 nan 0.000 0.458 235 M N 0.416 120.198 119.600 0.303 0.000 2.086 235 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 235 M C 2.337 178.814 176.300 0.295 0.000 1.067 235 M CA 1.472 57.037 55.300 0.441 0.000 1.116 235 M CB -0.279 32.555 32.600 0.390 0.000 1.348 235 M HN 0.107 nan 8.290 nan 0.000 0.407 236 I N 0.026 120.512 120.570 -0.139 0.000 2.142 236 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 236 I C 2.753 178.902 176.117 0.054 0.000 1.078 236 I CA 1.260 62.306 61.300 -0.422 0.000 1.343 236 I CB -0.705 36.929 38.000 -0.609 0.000 1.046 236 I HN 0.262 nan 8.210 nan 0.000 0.405 237 A N 0.699 123.615 122.820 0.159 0.000 1.908 237 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 237 A C 2.269 180.141 177.584 0.480 0.000 1.181 237 A CA 1.725 53.926 52.037 0.274 0.000 0.627 237 A CB -1.063 18.088 19.000 0.252 0.000 0.818 237 A HN 0.470 nan 8.150 nan 0.000 0.445 238 F N 0.603 120.860 119.950 0.511 0.000 2.186 238 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 238 F C 2.502 178.529 175.800 0.379 0.000 1.090 238 F CA 1.101 59.358 58.000 0.429 0.000 1.307 238 F CB -0.246 38.881 39.000 0.212 0.000 1.019 238 F HN 0.251 nan 8.300 nan 0.000 0.489 239 A N 0.385 123.511 122.820 0.511 0.000 1.873 239 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 239 A C 2.233 179.950 177.584 0.221 0.000 1.186 239 A CA 1.769 54.044 52.037 0.398 0.000 0.616 239 A CB -0.652 18.693 19.000 0.575 0.000 0.823 239 A HN 0.418 nan 8.150 nan 0.000 0.442 240 K N -0.415 120.104 120.400 0.199 0.000 2.097 240 K HA -0.038 4.281 4.320 -0.000 0.000 0.206 240 K C 1.897 178.500 176.600 0.006 0.000 1.049 240 K CA 1.223 57.572 56.287 0.104 0.000 0.933 240 K CB -0.333 32.222 32.500 0.091 0.000 0.717 240 K HN 0.448 nan 8.250 nan 0.000 0.442 241 L N -0.532 120.665 121.223 -0.043 0.000 2.007 241 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 241 L C 1.973 178.559 176.870 -0.474 0.000 1.073 241 L CA 1.465 56.130 54.840 -0.292 0.000 0.744 241 L CB -0.253 41.542 42.059 -0.439 0.000 0.898 241 L HN 0.120 nan 8.230 nan 0.000 0.435 242 F N -1.123 118.638 119.950 -0.314 0.000 2.789 242 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 242 F C 1.271 176.982 175.800 -0.147 0.000 1.132 242 F CA -0.514 57.309 58.000 -0.296 0.000 1.404 242 F CB -0.364 38.303 39.000 -0.555 0.000 1.114 242 F HN 0.042 nan 8.300 nan 0.000 0.584 243 C N 0.820 120.154 119.300 0.056 0.000 2.401 243 C HA 0.479 4.939 4.460 -0.000 0.000 0.365 243 C C 0.804 175.810 174.990 0.028 0.000 1.250 243 C CA -0.940 58.115 59.018 0.063 0.000 2.131 243 C CB 0.322 28.117 27.740 0.090 0.000 2.445 243 C HN 0.220 nan 8.230 nan 0.000 0.550 244 S N 1.747 117.461 115.700 0.025 0.000 2.592 244 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 244 S C 0.489 175.098 174.600 0.015 0.000 1.326 244 S CA 0.398 58.604 58.200 0.010 0.000 1.024 244 S CB 0.708 63.913 63.200 0.008 0.000 0.921 244 S HN 1.629 nan 8.310 nan 0.000 0.527 245 G N 2.046 110.851 108.800 0.009 0.000 2.846 245 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.660 245 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.660 245 G C -3.218 171.695 174.900 0.022 0.000 1.464 245 G CA -1.274 43.834 45.100 0.013 0.000 0.891 245 G HN 0.579 nan 8.290 nan 0.000 0.552 246 P HA 0.410 nan 4.420 nan 0.000 0.268 246 P C -0.179 177.154 177.300 0.055 0.000 1.204 246 P CA -0.358 62.764 63.100 0.036 0.000 0.768 246 P CB 1.093 32.811 31.700 0.030 0.000 0.842 247 V N 3.019 122.982 119.914 0.081 0.000 2.378 247 V HA 0.337 4.457 4.120 -0.000 0.000 0.288 247 V C 0.031 176.220 176.094 0.158 0.000 1.016 247 V CA -0.448 61.933 62.300 0.135 0.000 0.840 247 V CB 1.402 33.336 31.823 0.186 0.000 0.994 247 V HN 0.624 nan 8.190 nan 0.000 0.431 248 S N 2.664 118.463 115.700 0.166 0.000 2.475 248 S HA 0.383 4.853 4.470 -0.000 0.000 0.298 248 S C 0.979 175.747 174.600 0.279 0.000 1.119 248 S CA -0.531 57.767 58.200 0.165 0.000 1.085 248 S CB 1.741 65.003 63.200 0.104 0.000 1.028 248 S HN 0.512 nan 8.310 nan 0.000 0.489 249 S N 2.119 117.960 115.700 0.236 0.000 2.400 249 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 249 S C 2.239 177.032 174.600 0.321 0.000 1.025 249 S CA 1.269 59.635 58.200 0.275 0.000 0.993 249 S CB -0.776 62.481 63.200 0.094 0.000 0.808 249 S HN 0.959 nan 8.310 nan 0.000 0.478 250 A N 1.247 124.183 122.820 0.192 0.000 1.948 250 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 250 A C 2.259 179.927 177.584 0.140 0.000 1.177 250 A CA 2.133 54.255 52.037 0.141 0.000 0.636 250 A CB -1.347 17.706 19.000 0.088 0.000 0.815 250 A HN 0.497 nan 8.150 nan 0.000 0.449 251 T N -0.595 114.036 114.554 0.128 0.000 2.881 251 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 251 T C 1.193 175.848 174.700 -0.075 0.000 1.068 251 T CA 1.411 63.502 62.100 -0.016 0.000 1.131 251 T CB -0.451 68.338 68.868 -0.132 0.000 0.871 251 T HN 0.476 nan 8.240 nan 0.000 0.479 252 F N 0.738 120.716 119.950 0.047 0.000 2.699 252 F HA 0.243 4.770 4.527 -0.000 0.000 0.298 252 F C 1.660 177.485 175.800 0.041 0.000 1.154 252 F CA 0.307 58.337 58.000 0.050 0.000 1.457 252 F CB -0.492 38.546 39.000 0.064 0.000 1.106 252 F HN 0.126 nan 8.300 nan 0.000 0.585 253 L N -0.822 120.509 121.223 0.181 0.000 2.592 253 L HA 0.086 4.426 4.340 -0.000 0.000 0.227 253 L C 0.867 177.776 176.870 0.066 0.000 1.127 253 L CA 0.125 55.035 54.840 0.116 0.000 0.884 253 L CB -0.372 41.746 42.059 0.099 0.000 1.065 253 L HN -0.034 nan 8.230 nan 0.000 0.457 254 E N -0.170 120.053 120.200 0.038 0.000 2.351 254 E HA 0.041 4.391 4.350 -0.000 0.000 0.255 254 E C 0.989 177.589 176.600 0.001 0.000 1.188 254 E CA -0.023 56.380 56.400 0.004 0.000 0.940 254 E CB 1.199 30.881 29.700 -0.030 0.000 1.094 254 E HN -0.163 nan 8.360 nan 0.000 0.474 255 S N 0.477 116.166 115.700 -0.017 0.000 2.370 255 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 255 S C 2.066 176.654 174.600 -0.020 0.000 1.033 255 S CA 1.871 60.058 58.200 -0.022 0.000 1.011 255 S CB -0.503 62.666 63.200 -0.053 0.000 0.852 255 S HN 0.683 nan 8.310 nan 0.000 0.457 256 C N 0.616 119.894 119.300 -0.037 0.000 2.409 256 C HA 0.240 4.700 4.460 -0.000 0.000 0.284 256 C C 2.166 177.140 174.990 -0.026 0.000 1.354 256 C CA 0.107 59.099 59.018 -0.042 0.000 1.787 256 C CB -1.993 25.705 27.740 -0.071 0.000 1.900 256 C HN 0.561 nan 8.230 nan 0.000 0.520 257 G N 0.028 108.827 108.800 -0.003 0.000 2.756 257 G HA2 0.226 4.186 3.960 -0.000 0.000 0.203 257 G HA3 0.226 4.186 3.960 -0.000 0.000 0.203 257 G C 1.347 176.315 174.900 0.114 0.000 2.015 257 G CA 0.626 45.774 45.100 0.081 0.000 0.835 257 G HN 0.395 nan 8.290 nan 0.000 0.648 258 V N 1.542 121.535 119.914 0.131 0.000 2.324 258 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 258 V C 3.078 179.218 176.094 0.076 0.000 1.060 258 V CA 3.133 65.498 62.300 0.108 0.000 1.042 258 V CB -0.812 31.072 31.823 0.100 0.000 0.650 258 V HN 0.564 nan 8.190 nan 0.000 0.450 259 A N -0.571 122.282 122.820 0.055 0.000 1.873 259 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 259 A C 2.088 179.689 177.584 0.028 0.000 1.186 259 A CA 1.927 53.986 52.037 0.036 0.000 0.616 259 A CB -0.915 18.096 19.000 0.019 0.000 0.823 259 A HN 0.649 nan 8.150 nan 0.000 0.442 260 D N -0.696 119.714 120.400 0.016 0.000 2.178 260 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 260 D C 1.690 178.000 176.300 0.016 0.000 0.974 260 D CA 0.816 54.814 54.000 -0.004 0.000 0.841 260 D CB -0.183 40.603 40.800 -0.022 0.000 0.953 260 D HN 0.214 nan 8.370 nan 0.000 0.478 261 L N 0.337 121.588 121.223 0.045 0.000 2.093 261 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 261 L C 2.042 178.956 176.870 0.073 0.000 1.085 261 L CA 1.230 56.106 54.840 0.060 0.000 0.755 261 L CB -0.465 41.646 42.059 0.088 0.000 0.904 261 L HN 0.072 nan 8.230 nan 0.000 0.435 262 I N -1.233 119.393 120.570 0.092 0.000 2.162 262 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 262 I C 2.493 178.723 176.117 0.188 0.000 1.076 262 I CA 1.729 63.121 61.300 0.155 0.000 1.353 262 I CB -1.630 36.436 38.000 0.111 0.000 1.063 262 I HN 0.265 nan 8.210 nan 0.000 0.408 263 T N 0.458 115.069 114.554 0.096 0.000 2.759 263 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 263 T C 1.858 176.604 174.700 0.076 0.000 1.042 263 T CA 2.317 64.464 62.100 0.077 0.000 1.140 263 T CB -0.125 68.751 68.868 0.014 0.000 0.864 263 T HN 0.342 nan 8.240 nan 0.000 0.455 264 T N 0.396 114.971 114.554 0.034 0.000 2.777 264 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 264 T C 2.131 176.826 174.700 -0.007 0.000 1.040 264 T CA 1.303 63.400 62.100 -0.004 0.000 1.141 264 T CB -0.659 68.189 68.868 -0.032 0.000 0.868 264 T HN 0.450 nan 8.240 nan 0.000 0.444 265 C N 0.278 119.579 119.300 0.003 0.000 2.449 265 C HA 0.058 4.518 4.460 -0.000 0.000 0.283 265 C C 2.096 176.968 174.990 -0.197 0.000 1.453 265 C CA 0.046 59.009 59.018 -0.092 0.000 1.779 265 C CB -1.442 26.244 27.740 -0.091 0.000 1.779 265 C HN 0.567 nan 8.230 nan 0.000 0.546 266 Y N -0.639 119.652 120.300 -0.016 0.000 2.500 266 Y HA 0.249 4.799 4.550 -0.000 0.000 0.284 266 Y C 2.310 178.204 175.900 -0.009 0.000 1.118 266 Y CA 1.221 59.318 58.100 -0.006 0.000 1.241 266 Y CB 0.109 38.571 38.460 0.003 0.000 1.171 266 Y HN 0.227 nan 8.280 nan 0.000 0.540 267 G N -0.601 108.271 108.800 0.119 0.000 4.530 267 G HA2 0.314 4.274 3.960 -0.000 0.000 0.284 267 G HA3 0.314 4.274 3.960 -0.000 0.000 0.284 267 G C 0.293 175.202 174.900 0.016 0.000 1.008 267 G CA 0.145 45.283 45.100 0.063 0.000 0.770 267 G HN 0.341 nan 8.290 nan 0.000 0.424 268 G N -0.223 108.573 108.800 -0.007 0.000 2.537 268 G HA2 0.406 4.366 3.960 -0.000 0.000 0.273 268 G HA3 0.406 4.366 3.960 -0.000 0.000 0.273 268 G C 0.764 175.644 174.900 -0.033 0.000 1.189 268 G CA -0.609 44.471 45.100 -0.032 0.000 0.881 268 G HN 0.219 nan 8.290 nan 0.000 0.535 269 R N -0.031 120.450 120.500 -0.032 0.000 2.092 269 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 269 R C 2.370 178.645 176.300 -0.042 0.000 1.119 269 R CA 1.573 57.660 56.100 -0.022 0.000 0.970 269 R CB -0.198 30.099 30.300 -0.005 0.000 0.864 269 R HN 0.619 nan 8.270 nan 0.000 0.440 270 N N 0.281 118.942 118.700 -0.064 0.000 2.149 270 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 270 N C 1.745 177.175 175.510 -0.134 0.000 1.019 270 N CA 1.010 53.999 53.050 -0.102 0.000 0.857 270 N CB -0.052 38.363 38.487 -0.119 0.000 0.997 270 N HN 0.114 nan 8.380 nan 0.000 0.426 271 R N 1.435 121.864 120.500 -0.119 0.000 2.075 271 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 271 R C 1.953 178.203 176.300 -0.084 0.000 1.126 271 R CA 1.175 57.195 56.100 -0.132 0.000 0.963 271 R CB -0.063 30.168 30.300 -0.114 0.000 0.858 271 R HN 0.193 nan 8.270 nan 0.000 0.435 272 K N 0.228 120.599 120.400 -0.048 0.000 1.985 272 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 272 K C 1.946 178.545 176.600 -0.002 0.000 1.047 272 K CA 1.822 58.099 56.287 -0.017 0.000 0.932 272 K CB -0.102 32.396 32.500 -0.004 0.000 0.716 272 K HN 0.054 nan 8.250 nan 0.000 0.439 273 V N 1.438 121.348 119.914 -0.007 0.000 2.407 273 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 273 V C 2.473 178.600 176.094 0.054 0.000 1.055 273 V CA 1.907 64.220 62.300 0.022 0.000 1.049 273 V CB -0.755 31.071 31.823 0.005 0.000 0.662 273 V HN 0.496 nan 8.190 nan 0.000 0.455 274 A N -0.453 122.348 122.820 -0.031 0.000 1.877 274 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 274 A C 2.331 180.027 177.584 0.188 0.000 1.186 274 A CA 2.025 54.034 52.037 -0.047 0.000 0.620 274 A CB -0.516 18.223 19.000 -0.435 0.000 0.822 274 A HN 0.595 nan 8.150 nan 0.000 0.443 275 E N -0.135 120.118 120.200 0.089 0.000 2.051 275 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 275 E C 2.170 178.852 176.600 0.135 0.000 0.991 275 E CA 1.094 57.566 56.400 0.121 0.000 0.799 275 E CB -0.242 29.487 29.700 0.049 0.000 0.748 275 E HN 0.524 nan 8.360 nan 0.000 0.449 276 A N 0.478 123.364 122.820 0.109 0.000 1.972 276 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 276 A C 1.940 179.587 177.584 0.103 0.000 1.169 276 A CA 1.089 53.174 52.037 0.080 0.000 0.635 276 A CB -0.805 18.232 19.000 0.061 0.000 0.810 276 A HN 0.498 nan 8.150 nan 0.000 0.446 277 F N 0.895 120.874 119.950 0.047 0.000 2.186 277 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 277 F C 2.426 178.228 175.800 0.004 0.000 1.090 277 F CA 1.221 59.245 58.000 0.039 0.000 1.307 277 F CB -0.226 38.844 39.000 0.116 0.000 1.019 277 F HN 0.240 nan 8.300 nan 0.000 0.489 278 A N 0.546 123.505 122.820 0.232 0.000 1.969 278 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 278 A C 2.293 179.848 177.584 -0.048 0.000 1.169 278 A CA 1.525 53.606 52.037 0.073 0.000 0.635 278 A CB -0.531 18.576 19.000 0.178 0.000 0.810 278 A HN 0.468 nan 8.150 nan 0.000 0.445 279 R N -0.975 119.509 120.500 -0.028 0.000 2.080 279 R HA -0.027 4.313 4.340 -0.000 0.000 0.222 279 R C 2.292 178.534 176.300 -0.096 0.000 1.107 279 R CA 1.679 57.748 56.100 -0.050 0.000 0.980 279 R CB -0.432 29.857 30.300 -0.019 0.000 0.879 279 R HN 0.673 nan 8.270 nan 0.000 0.439 280 T N -3.396 111.084 114.554 -0.123 0.000 3.037 280 T HA 0.182 4.532 4.350 -0.000 0.000 0.251 280 T C 1.532 176.103 174.700 -0.215 0.000 1.079 280 T CA 0.593 62.610 62.100 -0.138 0.000 1.067 280 T CB 0.725 69.534 68.868 -0.097 0.000 0.948 280 T HN 0.392 nan 8.240 nan 0.000 0.496 281 G N 1.678 110.252 108.800 -0.376 0.000 2.184 281 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 281 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 281 G C 0.140 174.788 174.900 -0.421 0.000 0.975 281 G CA 0.502 45.314 45.100 -0.480 0.000 0.642 281 G HN 0.683 nan 8.290 nan 0.000 0.536 282 K N 0.992 121.218 120.400 -0.291 0.000 2.149 282 K HA 0.465 4.785 4.320 -0.000 0.000 0.245 282 K C 1.328 177.884 176.600 -0.073 0.000 1.024 282 K CA 0.327 56.529 56.287 -0.142 0.000 0.899 282 K CB 0.415 32.878 32.500 -0.061 0.000 1.038 282 K HN 0.483 nan 8.250 nan 0.000 0.496 283 S N 0.351 116.066 115.700 0.024 0.000 2.585 283 S HA 0.094 4.564 4.470 -0.000 0.000 0.273 283 S C 1.362 176.059 174.600 0.161 0.000 1.339 283 S CA -0.545 57.724 58.200 0.115 0.000 1.028 283 S CB 0.423 63.657 63.200 0.056 0.000 0.906 283 S HN 0.546 nan 8.310 nan 0.000 0.528 284 I N 1.200 121.865 120.570 0.159 0.000 2.226 284 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 284 I C 2.800 178.939 176.117 0.037 0.000 1.100 284 I CA 1.937 63.277 61.300 0.068 0.000 1.374 284 I CB -0.395 37.528 38.000 -0.128 0.000 1.057 284 I HN 0.959 nan 8.210 nan 0.000 0.413 285 E N 0.837 121.053 120.200 0.027 0.000 2.058 285 E HA -0.341 4.009 4.350 -0.000 0.000 0.194 285 E C 2.212 178.836 176.600 0.040 0.000 0.997 285 E CA 1.734 58.155 56.400 0.034 0.000 0.801 285 E CB -0.155 29.569 29.700 0.038 0.000 0.746 285 E HN 0.449 nan 8.360 nan 0.000 0.450 286 Q N 0.077 119.902 119.800 0.042 0.000 2.084 286 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 286 Q C 2.361 178.383 176.000 0.037 0.000 0.978 286 Q CA 1.460 57.284 55.803 0.035 0.000 0.844 286 Q CB -0.048 28.705 28.738 0.026 0.000 0.898 286 Q HN 0.417 nan 8.270 nan 0.000 0.426 287 L N 0.395 121.648 121.223 0.050 0.000 2.093 287 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 287 L C 2.517 179.412 176.870 0.042 0.000 1.085 287 L CA 1.313 56.184 54.840 0.051 0.000 0.755 287 L CB -0.487 41.621 42.059 0.082 0.000 0.904 287 L HN 0.382 nan 8.230 nan 0.000 0.435 288 E N 0.793 121.018 120.200 0.041 0.000 2.077 288 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 288 E C 2.227 178.854 176.600 0.044 0.000 0.989 288 E CA 1.431 57.855 56.400 0.040 0.000 0.800 288 E CB 0.112 29.836 29.700 0.040 0.000 0.746 288 E HN 0.317 nan 8.360 nan 0.000 0.452 289 K N 0.353 120.779 120.400 0.043 0.000 2.025 289 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 289 K C 1.958 178.576 176.600 0.030 0.000 1.049 289 K CA 1.614 57.926 56.287 0.041 0.000 0.933 289 K CB 0.062 32.586 32.500 0.040 0.000 0.714 289 K HN 0.115 nan 8.250 nan 0.000 0.438 290 E N 0.106 120.321 120.200 0.026 0.000 2.208 290 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 290 E C 1.820 178.429 176.600 0.016 0.000 0.988 290 E CA 0.847 57.258 56.400 0.017 0.000 0.828 290 E CB 0.188 29.896 29.700 0.014 0.000 0.763 290 E HN 0.322 nan 8.360 nan 0.000 0.478 291 L N -0.251 120.984 121.223 0.022 0.000 2.470 291 L HA 0.108 4.448 4.340 -0.000 0.000 0.219 291 L C 1.580 178.463 176.870 0.021 0.000 1.071 291 L CA 0.184 55.036 54.840 0.019 0.000 0.850 291 L CB 0.286 42.358 42.059 0.022 0.000 1.040 291 L HN 0.069 nan 8.230 nan 0.000 0.475 292 L N -0.091 121.150 121.223 0.030 0.000 2.685 292 L HA 0.135 4.475 4.340 -0.000 0.000 0.233 292 L C 0.564 177.457 176.870 0.037 0.000 1.173 292 L CA -0.067 54.797 54.840 0.040 0.000 0.961 292 L CB -0.637 41.456 42.059 0.057 0.000 1.217 292 L HN 0.395 nan 8.230 nan 0.000 0.478 293 N N 1.788 120.494 118.700 0.011 0.000 2.701 293 N HA -0.286 4.454 4.740 -0.000 0.000 0.257 293 N C 1.076 176.569 175.510 -0.029 0.000 0.969 293 N CA 0.440 53.475 53.050 -0.026 0.000 0.786 293 N CB -0.350 38.098 38.487 -0.064 0.000 0.917 293 N HN 0.728 nan 8.380 nan 0.000 0.541 294 G N -1.010 107.824 108.800 0.057 0.000 2.234 294 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 294 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 294 G C 0.016 175.093 174.900 0.295 0.000 0.997 294 G CA 0.432 45.629 45.100 0.161 0.000 0.623 294 G HN 0.584 nan 8.290 nan 0.000 0.514 295 Q N 0.437 120.384 119.800 0.245 0.000 2.443 295 Q HA 0.528 4.868 4.340 -0.000 0.000 0.232 295 Q C -0.030 176.067 176.000 0.161 0.000 1.026 295 Q CA 0.036 55.984 55.803 0.242 0.000 0.924 295 Q CB 0.538 29.394 28.738 0.197 0.000 1.256 295 Q HN 0.154 nan 8.270 nan 0.000 0.519 296 K N 1.180 121.663 120.400 0.138 0.000 2.208 296 K HA 0.483 4.803 4.320 -0.000 0.000 0.247 296 K C -0.567 176.065 176.600 0.054 0.000 0.953 296 K CA -0.616 55.731 56.287 0.100 0.000 0.837 296 K CB 1.235 33.803 32.500 0.113 0.000 1.131 296 K HN 0.473 nan 8.250 nan 0.000 0.431 297 L N 2.111 123.351 121.223 0.027 0.000 2.379 297 L HA 0.208 4.548 4.340 -0.000 0.000 0.269 297 L C 1.169 178.032 176.870 -0.012 0.000 1.084 297 L CA -0.208 54.631 54.840 -0.002 0.000 0.802 297 L CB 1.000 43.050 42.059 -0.015 0.000 1.175 297 L HN 0.463 nan 8.230 nan 0.000 0.448 298 Q N 1.305 121.091 119.800 -0.023 0.000 2.313 298 Q HA 0.129 4.469 4.340 -0.000 0.000 0.263 298 Q C 1.715 177.692 176.000 -0.037 0.000 0.820 298 Q CA 0.704 56.494 55.803 -0.022 0.000 0.974 298 Q CB 0.314 29.047 28.738 -0.009 0.000 1.156 298 Q HN 0.939 nan 8.270 nan 0.000 0.517 299 G N 3.089 111.854 108.800 -0.058 0.000 2.553 299 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 299 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 299 G C -1.051 173.820 174.900 -0.048 0.000 1.195 299 G CA 1.058 46.110 45.100 -0.080 0.000 0.779 299 G HN 0.303 nan 8.290 nan 0.000 0.577 300 P HA -0.039 nan 4.420 nan 0.000 0.215 300 P C 1.772 179.206 177.300 0.224 0.000 1.157 300 P CA 1.543 64.700 63.100 0.095 0.000 0.863 300 P CB -0.105 31.580 31.700 -0.026 0.000 0.787 301 E N -0.545 119.726 120.200 0.119 0.000 2.118 301 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 301 E C 1.317 177.892 176.600 -0.041 0.000 0.992 301 E CA 1.862 58.282 56.400 0.032 0.000 0.804 301 E CB -0.856 28.814 29.700 -0.050 0.000 0.741 301 E HN 0.120 nan 8.360 nan 0.000 0.458 302 T N 0.877 115.404 114.554 -0.044 0.000 2.777 302 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 302 T C 1.956 176.570 174.700 -0.143 0.000 1.040 302 T CA 1.465 63.506 62.100 -0.097 0.000 1.141 302 T CB -0.334 68.460 68.868 -0.123 0.000 0.868 302 T HN 0.413 nan 8.240 nan 0.000 0.444 303 A N 1.682 124.461 122.820 -0.068 0.000 1.908 303 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 303 A C 2.326 179.891 177.584 -0.030 0.000 1.181 303 A CA 1.562 53.583 52.037 -0.028 0.000 0.627 303 A CB -0.592 18.506 19.000 0.163 0.000 0.818 303 A HN 0.351 nan 8.150 nan 0.000 0.445 304 R N -0.581 119.913 120.500 -0.009 0.000 2.091 304 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 304 R C 2.052 178.230 176.300 -0.203 0.000 1.136 304 R CA 1.552 57.535 56.100 -0.194 0.000 0.959 304 R CB -0.200 29.907 30.300 -0.322 0.000 0.856 304 R HN 0.567 nan 8.270 nan 0.000 0.437 305 E N 0.544 120.644 120.200 -0.166 0.000 2.077 305 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 305 E C 2.135 178.617 176.600 -0.196 0.000 0.989 305 E CA 1.024 57.332 56.400 -0.154 0.000 0.800 305 E CB -0.142 29.485 29.700 -0.122 0.000 0.746 305 E HN 0.383 nan 8.360 nan 0.000 0.452 306 L N 0.012 121.079 121.223 -0.261 0.000 2.017 306 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 306 L C 2.633 179.353 176.870 -0.249 0.000 1.073 306 L CA 1.454 56.091 54.840 -0.338 0.000 0.745 306 L CB -0.752 41.001 42.059 -0.510 0.000 0.894 306 L HN 0.154 nan 8.230 nan 0.000 0.432 307 Y N 0.569 120.630 120.300 -0.398 0.000 2.114 307 Y HA -0.365 4.185 4.550 -0.000 0.000 0.282 307 Y C 3.033 178.712 175.900 -0.368 0.000 1.165 307 Y CA 1.897 59.709 58.100 -0.480 0.000 1.148 307 Y CB -0.465 37.355 38.460 -1.068 0.000 0.972 307 Y HN 0.119 nan 8.280 nan 0.000 0.504 308 S N -0.136 115.337 115.700 -0.378 0.000 2.356 308 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 308 S C 2.074 176.468 174.600 -0.343 0.000 1.032 308 S CA 1.764 59.714 58.200 -0.416 0.000 1.005 308 S CB -0.687 62.406 63.200 -0.178 0.000 0.867 308 S HN 0.525 nan 8.310 nan 0.000 0.449 309 I N 1.224 121.677 120.570 -0.195 0.000 2.163 309 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 309 I C 2.274 178.322 176.117 -0.115 0.000 1.085 309 I CA 1.246 62.473 61.300 -0.121 0.000 1.347 309 I CB -0.340 37.516 38.000 -0.239 0.000 1.044 309 I HN 0.316 nan 8.210 nan 0.000 0.408 310 L N 0.277 121.395 121.223 -0.174 0.000 2.083 310 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 310 L C 2.725 179.542 176.870 -0.088 0.000 1.083 310 L CA 1.516 56.342 54.840 -0.024 0.000 0.752 310 L CB -0.629 41.449 42.059 0.031 0.000 0.899 310 L HN 0.417 nan 8.230 nan 0.000 0.433 311 Q N -1.469 118.115 119.800 -0.360 0.000 2.172 311 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 311 Q C 1.731 177.593 176.000 -0.230 0.000 0.964 311 Q CA 1.275 56.843 55.803 -0.393 0.000 0.855 311 Q CB -0.385 27.903 28.738 -0.750 0.000 0.918 311 Q HN 0.422 nan 8.270 nan 0.000 0.444 312 H N 0.719 119.723 119.070 -0.109 0.000 2.567 312 H HA 0.138 4.694 4.556 -0.000 0.000 0.276 312 H C 0.233 175.564 175.328 0.005 0.000 1.016 312 H CA 0.851 56.870 56.048 -0.047 0.000 1.186 312 H CB 0.374 30.114 29.762 -0.037 0.000 1.351 312 H HN 0.418 nan 8.280 nan 0.000 0.605 313 K N -0.989 119.481 120.400 0.118 0.000 2.589 313 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 313 K C 0.716 177.367 176.600 0.085 0.000 1.114 313 K CA 0.206 56.563 56.287 0.117 0.000 1.070 313 K CB 1.435 34.046 32.500 0.184 0.000 0.860 313 K HN 0.148 nan 8.250 nan 0.000 0.536 314 G N 2.086 110.913 108.800 0.046 0.000 2.422 314 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.301 314 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.301 314 G C 0.354 175.296 174.900 0.071 0.000 0.981 314 G CA 0.437 45.558 45.100 0.035 0.000 0.994 314 G HN 0.358 nan 8.290 nan 0.000 0.514 315 L N -0.434 120.861 121.223 0.120 0.000 3.014 315 L HA 0.153 4.493 4.340 -0.000 0.000 0.263 315 L C 2.224 179.242 176.870 0.248 0.000 1.207 315 L CA -0.408 54.551 54.840 0.198 0.000 1.017 315 L CB 0.584 42.834 42.059 0.318 0.000 1.360 315 L HN 0.170 nan 8.230 nan 0.000 0.560 316 V N 0.469 120.474 119.914 0.153 0.000 2.332 316 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 316 V C 2.250 178.466 176.094 0.203 0.000 1.055 316 V CA 2.189 64.596 62.300 0.178 0.000 1.038 316 V CB -0.541 31.350 31.823 0.114 0.000 0.651 316 V HN 0.682 nan 8.190 nan 0.000 0.450 317 D N -0.297 120.181 120.400 0.131 0.000 2.351 317 D HA -0.176 4.464 4.640 -0.000 0.000 0.216 317 D C 1.726 178.040 176.300 0.023 0.000 0.968 317 D CA 0.763 54.809 54.000 0.077 0.000 0.899 317 D CB -0.318 40.508 40.800 0.043 0.000 0.907 317 D HN 0.277 nan 8.370 nan 0.000 0.514 318 K N -0.459 119.970 120.400 0.049 0.000 2.365 318 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 318 K C -0.014 176.292 176.600 -0.489 0.000 1.042 318 K CA 0.115 56.295 56.287 -0.178 0.000 0.987 318 K CB 0.084 32.502 32.500 -0.137 0.000 0.779 318 K HN 0.255 nan 8.250 nan 0.000 0.484 319 F N 0.741 120.730 119.950 0.065 0.000 2.531 319 F HA 0.270 4.797 4.527 -0.000 0.000 0.333 319 F C -1.790 174.017 175.800 0.012 0.000 1.292 319 F CA -2.420 55.593 58.000 0.021 0.000 1.184 319 F CB 1.431 40.545 39.000 0.191 0.000 1.426 319 F HN -0.135 nan 8.300 nan 0.000 0.559 320 P HA -0.273 nan 4.420 nan 0.000 0.216 320 P C 2.065 179.405 177.300 0.067 0.000 1.167 320 P CA 1.235 64.328 63.100 -0.011 0.000 0.914 320 P CB 0.392 31.970 31.700 -0.204 0.000 0.793 321 L N -1.172 120.089 121.223 0.064 0.000 2.017 321 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 321 L C 2.330 179.377 176.870 0.294 0.000 1.073 321 L CA 1.835 56.737 54.840 0.104 0.000 0.745 321 L CB -1.796 40.302 42.059 0.066 0.000 0.894 321 L HN -0.028 nan 8.230 nan 0.000 0.432 322 F N -0.900 119.190 119.950 0.233 0.000 2.069 322 F HA -0.320 4.207 4.527 -0.000 0.000 0.298 322 F C 2.536 178.475 175.800 0.231 0.000 1.113 322 F CA 0.850 58.960 58.000 0.183 0.000 1.214 322 F CB -0.239 38.820 39.000 0.099 0.000 0.978 322 F HN 0.105 nan 8.300 nan 0.000 0.474 323 M N 0.110 119.984 119.600 0.457 0.000 2.279 323 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 323 M C 2.414 178.936 176.300 0.370 0.000 1.062 323 M CA 1.328 56.873 55.300 0.409 0.000 1.099 323 M CB -1.676 31.135 32.600 0.353 0.000 1.394 323 M HN 0.178 nan 8.290 nan 0.000 0.426 324 A N -0.360 122.650 122.820 0.316 0.000 1.969 324 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 324 A C 2.446 180.308 177.584 0.463 0.000 1.169 324 A CA 1.348 53.567 52.037 0.303 0.000 0.635 324 A CB -0.744 18.338 19.000 0.137 0.000 0.810 324 A HN 0.293 nan 8.150 nan 0.000 0.445 325 V N -1.365 118.865 119.914 0.527 0.000 2.358 325 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 325 V C 2.341 178.627 176.094 0.321 0.000 1.047 325 V CA 1.971 64.557 62.300 0.476 0.000 1.035 325 V CB -1.013 31.009 31.823 0.331 0.000 0.658 325 V HN 0.733 nan 8.190 nan 0.000 0.452 326 Y N 1.568 122.002 120.300 0.224 0.000 2.145 326 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 326 Y C 2.450 178.444 175.900 0.156 0.000 1.145 326 Y CA 1.725 59.940 58.100 0.192 0.000 1.148 326 Y CB -0.255 38.273 38.460 0.113 0.000 0.981 326 Y HN 0.148 nan 8.280 nan 0.000 0.507 327 K N -0.622 119.721 120.400 -0.095 0.000 2.097 327 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 327 K C 2.055 178.559 176.600 -0.159 0.000 1.050 327 K CA 1.457 57.617 56.287 -0.212 0.000 0.938 327 K CB -0.414 32.084 32.500 -0.002 0.000 0.718 327 K HN 0.248 nan 8.250 nan 0.000 0.442 328 V N 1.096 120.974 119.914 -0.059 0.000 2.427 328 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 328 V C 2.394 178.328 176.094 -0.267 0.000 1.051 328 V CA 1.434 63.660 62.300 -0.124 0.000 1.048 328 V CB -0.382 31.305 31.823 -0.227 0.000 0.666 328 V HN 0.392 nan 8.190 nan 0.000 0.456 329 C N -1.246 117.840 119.300 -0.357 0.000 2.457 329 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 329 C C 2.362 176.898 174.990 -0.758 0.000 1.309 329 C CA 0.685 59.283 59.018 -0.699 0.000 1.735 329 C CB -0.823 26.487 27.740 -0.717 0.000 1.992 329 C HN 0.657 nan 8.230 nan 0.000 0.493 330 Y N -0.503 119.556 120.300 -0.401 0.000 2.526 330 Y HA 0.151 4.701 4.550 -0.000 0.000 0.265 330 Y C 2.297 178.002 175.900 -0.326 0.000 1.092 330 Y CA 0.196 58.068 58.100 -0.380 0.000 1.277 330 Y CB -0.147 37.996 38.460 -0.529 0.000 1.228 330 Y HN 0.256 nan 8.280 nan 0.000 0.507 331 E N -0.293 119.765 120.200 -0.237 0.000 2.400 331 E HA 0.155 4.505 4.350 -0.000 0.000 0.195 331 E C 1.242 177.800 176.600 -0.070 0.000 1.012 331 E CA 0.608 56.921 56.400 -0.145 0.000 0.875 331 E CB 0.285 29.887 29.700 -0.164 0.000 0.859 331 E HN 0.504 nan 8.360 nan 0.000 0.498 332 G N 2.687 111.453 108.800 -0.056 0.000 2.131 332 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.223 332 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.223 332 G C 0.094 174.982 174.900 -0.020 0.000 0.990 332 G CA 0.318 45.409 45.100 -0.016 0.000 0.671 332 G HN 0.323 nan 8.290 nan 0.000 0.521 333 Q N 0.803 120.585 119.800 -0.030 0.000 2.289 333 Q HA 0.449 4.789 4.340 -0.000 0.000 0.273 333 Q C -2.137 173.851 176.000 -0.020 0.000 1.029 333 Q CA -1.394 54.396 55.803 -0.022 0.000 0.896 333 Q CB 0.599 29.329 28.738 -0.014 0.000 1.182 333 Q HN 0.214 nan 8.270 nan 0.000 0.385 334 P HA -0.134 nan 4.420 nan 0.000 0.262 334 P C 0.380 177.660 177.300 -0.034 0.000 1.182 334 P CA 0.033 63.113 63.100 -0.033 0.000 0.761 334 P CB 0.847 32.531 31.700 -0.027 0.000 0.795 335 V N 4.479 124.346 119.914 -0.078 0.000 2.392 335 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 335 V C 2.104 178.199 176.094 0.001 0.000 1.059 335 V CA 2.757 64.965 62.300 -0.153 0.000 1.051 335 V CB -1.382 30.287 31.823 -0.257 0.000 0.658 335 V HN 0.795 nan 8.190 nan 0.000 0.455 336 G N -1.243 107.574 108.800 0.027 0.000 2.527 336 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 336 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 336 G C 1.336 176.310 174.900 0.123 0.000 1.117 336 G CA 0.792 45.948 45.100 0.093 0.000 0.759 336 G HN 0.640 nan 8.290 nan 0.000 0.556 337 E N -1.001 119.257 120.200 0.096 0.000 2.489 337 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 337 E C 1.525 178.210 176.600 0.142 0.000 1.057 337 E CA -0.540 55.914 56.400 0.090 0.000 0.866 337 E CB -0.038 29.675 29.700 0.022 0.000 0.916 337 E HN 0.450 nan 8.360 nan 0.000 0.500 338 F N 1.425 121.401 119.950 0.045 0.000 2.095 338 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 338 F C 1.790 177.635 175.800 0.074 0.000 1.104 338 F CA 1.129 59.176 58.000 0.077 0.000 1.232 338 F CB 0.075 39.140 39.000 0.107 0.000 0.987 338 F HN 0.026 nan 8.300 nan 0.000 0.475 339 I N 0.149 120.804 120.570 0.141 0.000 2.315 339 I HA -0.355 3.815 4.170 -0.000 0.000 0.251 339 I C 2.563 178.646 176.117 -0.056 0.000 1.125 339 I CA 1.685 62.977 61.300 -0.014 0.000 1.392 339 I CB -1.855 36.152 38.000 0.012 0.000 1.065 339 I HN 0.357 nan 8.210 nan 0.000 0.424 340 H N 1.234 120.256 119.070 -0.080 0.000 2.387 340 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 340 H C 2.372 177.623 175.328 -0.128 0.000 1.099 340 H CA 2.099 58.100 56.048 -0.078 0.000 1.315 340 H CB 0.076 29.812 29.762 -0.043 0.000 1.380 340 H HN 0.548 nan 8.280 nan 0.000 0.513 341 C N 0.200 119.447 119.300 -0.089 0.000 2.472 341 C HA 0.151 4.611 4.460 -0.000 0.000 0.278 341 C C 2.633 177.511 174.990 -0.187 0.000 1.447 341 C CA -0.184 58.743 59.018 -0.152 0.000 1.773 341 C CB -1.298 26.308 27.740 -0.222 0.000 1.793 341 C HN 0.449 nan 8.230 nan 0.000 0.544 342 L N 0.124 121.208 121.223 -0.232 0.000 2.221 342 L HA 0.011 4.351 4.340 -0.000 0.000 0.202 342 L C 2.983 179.774 176.870 -0.133 0.000 1.074 342 L CA 1.038 55.779 54.840 -0.167 0.000 0.795 342 L CB -0.782 41.164 42.059 -0.187 0.000 0.960 342 L HN 0.296 nan 8.230 nan 0.000 0.458 343 Q N 0.182 119.875 119.800 -0.178 0.000 2.226 343 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 343 Q C 1.287 177.172 176.000 -0.193 0.000 0.975 343 Q CA 1.028 56.724 55.803 -0.178 0.000 0.866 343 Q CB -0.003 28.614 28.738 -0.201 0.000 0.915 343 Q HN 0.532 nan 8.270 nan 0.000 0.440 344 N N -0.658 117.899 118.700 -0.238 0.000 2.220 344 N HA -0.043 4.697 4.740 -0.000 0.000 0.195 344 N C -0.033 175.400 175.510 -0.128 0.000 1.123 344 N CA -0.002 52.925 53.050 -0.207 0.000 0.874 344 N CB 0.361 38.676 38.487 -0.287 0.000 0.995 344 N HN 0.235 nan 8.380 nan 0.000 0.498 345 H N 3.778 122.740 119.070 -0.179 0.000 3.140 345 H HA 0.019 4.575 4.556 -0.000 0.000 0.316 345 H C -1.878 173.357 175.328 -0.155 0.000 0.986 345 H CA -0.448 55.502 56.048 -0.164 0.000 1.397 345 H CB 0.548 30.207 29.762 -0.173 0.000 1.377 345 H HN 0.080 nan 8.280 nan 0.000 0.585 346 P HA -0.036 nan 4.420 nan 0.000 0.266 346 P C 0.412 177.721 177.300 0.015 0.000 1.193 346 P CA 0.171 63.215 63.100 -0.094 0.000 0.770 346 P CB 0.744 32.336 31.700 -0.181 0.000 0.836 347 E N 0.459 120.597 120.200 -0.104 0.000 2.274 347 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 347 E C 0.380 176.544 176.600 -0.727 0.000 0.996 347 E CA 0.921 57.127 56.400 -0.325 0.000 0.840 347 E CB 0.008 29.554 29.700 -0.258 0.000 0.772 347 E HN 0.570 nan 8.360 nan 0.000 0.491 348 H N -1.686 117.383 119.070 -0.002 0.000 3.008 348 H HA 0.479 5.035 4.556 -0.000 0.000 0.354 348 H C -0.427 174.884 175.328 -0.028 0.000 1.252 348 H CA -0.521 55.518 56.048 -0.015 0.000 1.117 348 H CB 1.597 31.345 29.762 -0.023 0.000 1.857 348 H HN -0.105 nan 8.280 nan 0.000 0.547 349 M N 0.000 119.651 119.600 0.084 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 349 M CA 0.000 55.304 55.300 0.006 0.000 0.988 349 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411