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 3q2k_1_L DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNXTL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PXXXXXXXXX XXXXXXXXXX XGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.282 176.300 -0.030 0.000 0.893 9 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 9 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 10 K N 1.431 121.808 120.400 -0.039 0.000 2.316 10 K HA 0.362 4.682 4.320 0.000 0.000 0.267 10 K C -0.517 176.018 176.600 -0.109 0.000 1.025 10 K CA -0.816 55.435 56.287 -0.060 0.000 0.896 10 K CB 1.115 33.590 32.500 -0.042 0.000 1.124 10 K HN 0.263 nan 8.250 nan 0.000 0.451 11 I N 3.130 123.605 120.570 -0.158 0.000 3.214 11 I HA -0.231 3.939 4.170 0.000 0.000 0.332 11 I C 0.361 176.235 176.117 -0.405 0.000 1.225 11 I CA 0.977 62.100 61.300 -0.295 0.000 1.453 11 I CB -0.685 37.074 38.000 -0.401 0.000 1.321 11 I HN 0.505 nan 8.210 nan 0.000 0.518 12 R N 6.205 126.496 120.500 -0.348 0.000 2.360 12 R HA 0.491 4.832 4.340 0.000 0.000 0.318 12 R C -1.071 175.108 176.300 -0.202 0.000 0.950 12 R CA -0.596 55.352 56.100 -0.253 0.000 0.837 12 R CB 1.127 31.378 30.300 -0.083 0.000 1.165 12 R HN 0.196 nan 8.270 nan 0.000 0.458 13 F N 0.858 120.844 119.950 0.061 0.000 2.408 13 F HA 0.432 4.959 4.527 0.000 0.000 0.344 13 F C 1.226 177.066 175.800 0.067 0.000 1.112 13 F CA -0.786 57.257 58.000 0.071 0.000 1.096 13 F CB 1.664 40.714 39.000 0.083 0.000 1.129 13 F HN 0.515 nan 8.300 nan 0.000 0.486 14 G N 3.358 112.331 108.800 0.288 0.000 2.389 14 G HA2 0.559 4.519 3.960 0.000 0.000 0.317 14 G HA3 0.559 4.519 3.960 0.000 0.000 0.317 14 G C -1.494 173.485 174.900 0.132 0.000 1.137 14 G CA -0.607 44.603 45.100 0.184 0.000 0.870 14 G HN 0.630 nan 8.290 nan 0.000 0.496 15 L N 2.017 123.303 121.223 0.105 0.000 2.333 15 L HA 0.512 4.852 4.340 0.000 0.000 0.280 15 L C -0.766 176.127 176.870 0.038 0.000 1.004 15 L CA -0.923 53.944 54.840 0.046 0.000 0.820 15 L CB 2.090 44.173 42.059 0.040 0.000 1.247 15 L HN 0.261 nan 8.230 nan 0.000 0.416 16 V N 2.558 122.469 119.914 -0.005 0.000 2.304 16 V HA 0.780 4.900 4.120 0.000 0.000 0.278 16 V C 0.270 176.353 176.094 -0.019 0.000 1.018 16 V CA -0.428 61.870 62.300 -0.002 0.000 0.814 16 V CB 0.610 32.426 31.823 -0.012 0.000 1.021 16 V HN 1.007 nan 8.190 nan 0.000 0.440 17 G N 3.086 111.885 108.800 -0.001 0.000 3.448 17 G HA2 -0.088 3.872 3.960 0.000 0.000 0.685 17 G HA3 -0.088 3.872 3.960 0.000 0.000 0.685 17 G C -0.496 174.415 174.900 0.017 0.000 1.151 17 G CA -0.512 44.586 45.100 -0.003 0.000 1.023 17 G HN 0.876 nan 8.290 nan 0.000 0.499 18 C N 3.237 122.552 119.300 0.025 0.000 2.429 18 C HA 0.715 5.175 4.460 0.000 0.000 0.310 18 C C 1.690 176.706 174.990 0.042 0.000 1.446 18 C CA -0.191 58.847 59.018 0.034 0.000 1.747 18 C CB -0.710 27.047 27.740 0.028 0.000 2.865 18 C HN 1.167 nan 8.230 nan 0.000 0.554 19 G N 0.891 109.727 108.800 0.060 0.000 2.574 19 G HA2 0.385 4.345 3.960 0.000 0.000 0.248 19 G HA3 0.385 4.345 3.960 0.000 0.000 0.248 19 G C 0.833 175.782 174.900 0.081 0.000 1.422 19 G CA -0.453 44.695 45.100 0.079 0.000 1.051 19 G HN 0.381 nan 8.290 nan 0.000 0.560 20 R N -1.240 119.318 120.500 0.097 0.000 2.171 20 R HA -0.184 4.156 4.340 0.000 0.000 0.232 20 R C 2.458 178.797 176.300 0.065 0.000 1.116 20 R CA 2.008 58.156 56.100 0.079 0.000 0.901 20 R CB -0.735 29.623 30.300 0.097 0.000 0.850 20 R HN 0.364 nan 8.270 nan 0.000 0.431 21 I N 1.054 121.684 120.570 0.099 0.000 2.567 21 I HA -0.245 3.925 4.170 0.000 0.000 0.257 21 I C 2.181 178.339 176.117 0.068 0.000 1.184 21 I CA 1.412 62.751 61.300 0.066 0.000 1.451 21 I CB -0.289 37.800 38.000 0.149 0.000 1.089 21 I HN 0.300 nan 8.210 nan 0.000 0.441 22 S N 0.042 115.811 115.700 0.115 0.000 2.402 22 S HA -0.288 4.182 4.470 0.000 0.000 0.233 22 S C 2.101 176.732 174.600 0.051 0.000 1.030 22 S CA 1.367 59.642 58.200 0.125 0.000 1.003 22 S CB -0.601 62.645 63.200 0.077 0.000 0.813 22 S HN 0.519 nan 8.310 nan 0.000 0.477 23 K N 1.226 121.626 120.400 -0.000 0.000 2.103 23 K HA -0.033 4.287 4.320 0.000 0.000 0.207 23 K C 2.147 178.685 176.600 -0.104 0.000 1.048 23 K CA 1.447 57.711 56.287 -0.038 0.000 0.930 23 K CB -0.339 32.142 32.500 -0.032 0.000 0.716 23 K HN 0.523 nan 8.250 nan 0.000 0.444 24 N N 0.060 118.636 118.700 -0.206 0.000 2.244 24 N HA -0.135 4.605 4.740 0.000 0.000 0.183 24 N C 1.626 176.882 175.510 -0.423 0.000 1.016 24 N CA 0.892 53.703 53.050 -0.400 0.000 0.866 24 N CB -0.028 37.962 38.487 -0.830 0.000 0.980 24 N HN 0.360 nan 8.380 nan 0.000 0.430 25 H N 1.112 120.064 119.070 -0.197 0.000 2.343 25 H HA 0.067 4.623 4.556 0.000 0.000 0.303 25 H C 2.293 177.488 175.328 -0.222 0.000 1.068 25 H CA 0.463 56.407 56.048 -0.173 0.000 1.359 25 H CB -0.019 29.706 29.762 -0.062 0.000 1.402 25 H HN 0.125 nan 8.280 nan 0.000 0.515 26 I N 0.621 121.177 120.570 -0.022 0.000 2.110 26 I HA -0.311 3.859 4.170 0.000 0.000 0.226 26 I C 2.909 178.977 176.117 -0.081 0.000 1.001 26 I CA 1.709 62.984 61.300 -0.043 0.000 1.309 26 I CB -0.984 37.003 38.000 -0.022 0.000 1.022 26 I HN 0.263 nan 8.210 nan 0.000 0.384 27 G N 0.054 108.805 108.800 -0.083 0.000 2.606 27 G HA2 -0.364 3.596 3.960 0.000 0.000 0.221 27 G HA3 -0.364 3.596 3.960 0.000 0.000 0.221 27 G C 1.749 176.590 174.900 -0.098 0.000 1.152 27 G CA 1.511 46.562 45.100 -0.081 0.000 0.765 27 G HN 0.629 nan 8.290 nan 0.000 0.595 28 A N 0.744 123.473 122.820 -0.152 0.000 1.865 28 A HA -0.019 4.301 4.320 0.000 0.000 0.217 28 A C 2.435 179.918 177.584 -0.168 0.000 1.191 28 A CA 1.674 53.616 52.037 -0.159 0.000 0.623 28 A CB -0.409 18.444 19.000 -0.244 0.000 0.826 28 A HN 0.439 nan 8.150 nan 0.000 0.444 29 I N -0.528 119.847 120.570 -0.325 0.000 2.060 29 I HA -0.232 3.938 4.170 0.000 0.000 0.233 29 I C 2.932 179.061 176.117 0.020 0.000 1.054 29 I CA 1.046 62.264 61.300 -0.138 0.000 1.318 29 I CB -0.950 36.996 38.000 -0.091 0.000 1.054 29 I HN 0.354 nan 8.210 nan 0.000 0.395 30 A N 0.205 123.019 122.820 -0.009 0.000 1.971 30 A HA -0.394 3.926 4.320 0.000 0.000 0.231 30 A C 2.253 179.831 177.584 -0.010 0.000 1.546 30 A CA 2.660 54.697 52.037 -0.001 0.000 0.716 30 A CB -1.256 17.731 19.000 -0.020 0.000 0.839 30 A HN 0.662 nan 8.150 nan 0.000 0.513 31 Q N -1.488 118.285 119.800 -0.044 0.000 2.515 31 Q HA -0.090 4.250 4.340 0.000 0.000 0.212 31 Q C -0.028 175.832 176.000 -0.235 0.000 0.970 31 Q CA 0.433 56.164 55.803 -0.120 0.000 0.941 31 Q CB -0.038 28.615 28.738 -0.142 0.000 0.998 31 Q HN 0.858 nan 8.270 nan 0.000 0.518 32 H N -1.590 117.479 119.070 -0.002 0.000 2.505 32 H HA 0.142 4.698 4.556 0.000 0.000 0.260 32 H C 1.125 176.464 175.328 0.017 0.000 1.232 32 H CA 0.200 56.260 56.048 0.020 0.000 0.991 32 H CB 0.657 30.450 29.762 0.052 0.000 1.729 32 H HN 0.323 nan 8.280 nan 0.000 0.561 33 G N 0.924 109.763 108.800 0.065 0.000 2.505 33 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 33 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 33 G C 1.330 176.257 174.900 0.045 0.000 1.145 33 G CA 0.790 45.916 45.100 0.043 0.000 0.761 33 G HN 0.428 nan 8.290 nan 0.000 0.571 34 D N 0.922 121.350 120.400 0.048 0.000 2.156 34 D HA -0.148 4.492 4.640 0.000 0.000 0.190 34 D C 2.527 178.853 176.300 0.043 0.000 0.998 34 D CA 1.284 55.309 54.000 0.042 0.000 0.842 34 D CB -0.234 40.595 40.800 0.048 0.000 0.974 34 D HN 0.354 nan 8.370 nan 0.000 0.447 35 R N 0.508 121.050 120.500 0.070 0.000 2.246 35 R HA 0.371 4.711 4.340 0.000 0.000 0.199 35 R C 0.669 176.968 176.300 -0.001 0.000 0.984 35 R CA 0.176 56.298 56.100 0.036 0.000 1.015 35 R CB 0.601 30.929 30.300 0.048 0.000 0.930 35 R HN 0.075 nan 8.270 nan 0.000 0.475 36 A N 1.722 124.559 122.820 0.029 0.000 2.593 36 A HA 0.533 4.853 4.320 0.000 0.000 0.290 36 A C -1.562 176.034 177.584 0.020 0.000 1.126 36 A CA -0.818 51.200 52.037 -0.031 0.000 0.695 36 A CB 1.552 20.552 19.000 0.000 0.000 1.290 36 A HN 0.208 nan 8.150 nan 0.000 0.414 37 E N 0.650 120.843 120.200 -0.013 0.000 2.428 37 E HA 0.391 4.741 4.350 0.000 0.000 0.307 37 E C -1.529 175.115 176.600 0.073 0.000 0.902 37 E CA -0.836 55.587 56.400 0.039 0.000 0.799 37 E CB 0.947 30.653 29.700 0.009 0.000 1.351 37 E HN 0.724 nan 8.360 nan 0.000 0.392 38 L N 4.164 125.477 121.223 0.149 0.000 2.584 38 L HA 0.072 4.412 4.340 0.000 0.000 0.272 38 L C -0.326 176.611 176.870 0.112 0.000 1.195 38 L CA 0.751 55.699 54.840 0.179 0.000 0.920 38 L CB 1.196 43.339 42.059 0.140 0.000 1.173 38 L HN 0.761 nan 8.230 nan 0.000 0.489 39 V N 3.812 123.800 119.914 0.123 0.000 3.090 39 V HA 0.259 4.379 4.120 0.000 0.000 0.237 39 V C 0.682 176.839 176.094 0.105 0.000 1.209 39 V CA 0.374 62.728 62.300 0.090 0.000 1.209 39 V CB 0.307 32.175 31.823 0.074 0.000 0.971 39 V HN 0.842 nan 8.190 nan 0.000 0.477 40 E N 0.469 120.759 120.200 0.151 0.000 2.249 40 E HA 0.725 5.075 4.350 0.000 0.000 0.263 40 E C -0.812 175.886 176.600 0.164 0.000 0.950 40 E CA -0.513 56.004 56.400 0.195 0.000 0.827 40 E CB 2.578 32.499 29.700 0.368 0.000 1.220 40 E HN 0.434 nan 8.360 nan 0.000 0.411 41 I N -2.054 118.613 120.570 0.161 0.000 2.802 41 I HA 0.693 4.863 4.170 0.000 0.000 0.298 41 I C -1.393 174.827 176.117 0.173 0.000 1.176 41 I CA -0.958 60.418 61.300 0.126 0.000 1.025 41 I CB 1.888 39.926 38.000 0.064 0.000 1.243 41 I HN 0.631 nan 8.210 nan 0.000 0.424 42 C N 4.556 123.941 119.300 0.142 0.000 2.626 42 C HA 0.781 5.241 4.460 0.000 0.000 0.310 42 C C -1.560 173.478 174.990 0.081 0.000 1.191 42 C CA 0.172 59.284 59.018 0.156 0.000 1.517 42 C CB 1.400 29.227 27.740 0.145 0.000 2.102 42 C HN 0.998 nan 8.230 nan 0.000 0.479 43 D N 2.081 122.523 120.400 0.070 0.000 2.812 43 D HA 0.226 4.866 4.640 0.000 0.000 0.210 43 D C 0.429 176.744 176.300 0.025 0.000 1.260 43 D CA -0.021 54.000 54.000 0.034 0.000 0.817 43 D CB 2.145 42.960 40.800 0.025 0.000 1.694 43 D HN 0.684 nan 8.370 nan 0.000 0.530 44 T N -0.404 114.152 114.554 0.004 0.000 3.148 44 T HA 0.052 4.402 4.350 0.000 0.000 0.253 44 T C 0.779 175.478 174.700 -0.003 0.000 1.134 44 T CA -0.209 61.891 62.100 -0.001 0.000 1.051 44 T CB 0.042 68.896 68.868 -0.023 0.000 0.959 44 T HN 0.264 nan 8.240 nan 0.000 0.525 45 N N 1.607 120.307 118.700 0.001 0.000 2.479 45 N HA 0.230 4.970 4.740 0.000 0.000 0.261 45 N C -2.544 172.970 175.510 0.007 0.000 0.979 45 N CA -2.100 50.952 53.050 0.002 0.000 0.930 45 N CB 2.529 41.017 38.487 0.003 0.000 1.172 45 N HN -0.152 nan 8.380 nan 0.000 0.499 46 P HA -0.148 nan 4.420 nan 0.000 0.216 46 P C 0.701 178.003 177.300 0.002 0.000 1.153 46 P CA 1.558 64.661 63.100 0.004 0.000 0.858 46 P CB 0.376 32.077 31.700 0.002 0.000 0.789 47 E N -0.096 120.106 120.200 0.003 0.000 2.072 47 E HA -0.122 4.228 4.350 0.000 0.000 0.191 47 E C 2.142 178.745 176.600 0.005 0.000 0.985 47 E CA 1.208 57.610 56.400 0.003 0.000 0.801 47 E CB -0.899 28.804 29.700 0.004 0.000 0.750 47 E HN 0.144 nan 8.360 nan 0.000 0.452 48 A N 2.049 124.875 122.820 0.009 0.000 1.908 48 A HA -0.177 4.143 4.320 0.000 0.000 0.218 48 A C 2.260 179.851 177.584 0.011 0.000 1.181 48 A CA 1.263 53.308 52.037 0.013 0.000 0.627 48 A CB -0.613 18.398 19.000 0.018 0.000 0.818 48 A HN 0.239 nan 8.150 nan 0.000 0.445 49 L N -0.143 121.086 121.223 0.010 0.000 2.042 49 L HA -0.211 4.129 4.340 0.000 0.000 0.210 49 L C 2.389 179.257 176.870 -0.002 0.000 1.076 49 L CA 2.222 57.066 54.840 0.007 0.000 0.749 49 L CB -0.914 41.149 42.059 0.007 0.000 0.893 49 L HN 0.497 nan 8.230 nan 0.000 0.432 50 Q N -0.614 119.183 119.800 -0.004 0.000 1.967 50 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 50 Q C 2.168 178.164 176.000 -0.007 0.000 0.985 50 Q CA 1.930 57.728 55.803 -0.009 0.000 0.839 50 Q CB -0.436 28.297 28.738 -0.008 0.000 0.906 50 Q HN 0.670 nan 8.270 nan 0.000 0.423 51 A N 0.653 123.472 122.820 -0.003 0.000 2.070 51 A HA -0.085 4.235 4.320 0.000 0.000 0.220 51 A C 2.114 179.698 177.584 -0.000 0.000 1.159 51 A CA 1.542 53.578 52.037 -0.001 0.000 0.656 51 A CB -0.448 18.553 19.000 0.001 0.000 0.800 51 A HN 0.424 nan 8.150 nan 0.000 0.453 52 A N -0.113 122.708 122.820 0.002 0.000 1.874 52 A HA -0.061 4.259 4.320 0.000 0.000 0.214 52 A C 2.005 179.589 177.584 0.000 0.000 1.189 52 A CA 1.467 53.507 52.037 0.005 0.000 0.615 52 A CB -0.484 18.524 19.000 0.012 0.000 0.830 52 A HN 0.662 nan 8.150 nan 0.000 0.443 53 E N 0.339 120.535 120.200 -0.007 0.000 2.023 53 E HA -0.161 4.189 4.350 0.000 0.000 0.196 53 E C 1.933 178.525 176.600 -0.013 0.000 1.003 53 E CA 1.347 57.737 56.400 -0.015 0.000 0.809 53 E CB -0.352 29.330 29.700 -0.029 0.000 0.755 53 E HN 0.445 nan 8.360 nan 0.000 0.449 54 A N 0.266 123.079 122.820 -0.012 0.000 2.225 54 A HA 0.041 4.361 4.320 0.000 0.000 0.215 54 A C 2.042 179.620 177.584 -0.008 0.000 1.164 54 A CA 1.437 53.468 52.037 -0.011 0.000 0.710 54 A CB -0.447 18.546 19.000 -0.011 0.000 0.780 54 A HN 0.429 nan 8.150 nan 0.000 0.473 55 A N -1.293 121.524 122.820 -0.006 0.000 2.197 55 A HA 0.248 4.568 4.320 0.000 0.000 0.210 55 A C 1.848 179.430 177.584 -0.004 0.000 1.180 55 A CA 1.589 53.623 52.037 -0.005 0.000 0.846 55 A CB -0.043 18.954 19.000 -0.004 0.000 0.884 55 A HN 0.699 nan 8.150 nan 0.000 0.487 56 T N -5.050 109.503 114.554 -0.002 0.000 3.009 56 T HA 0.435 4.785 4.350 0.000 0.000 0.267 56 T C 0.952 175.653 174.700 0.001 0.000 0.942 56 T CA 0.787 62.888 62.100 0.002 0.000 0.883 56 T CB -0.185 68.688 68.868 0.009 0.000 1.192 56 T HN 1.743 nan 8.240 nan 0.000 0.524 57 G N 1.437 110.234 108.800 -0.005 0.000 2.666 57 G HA2 0.382 4.342 3.960 0.000 0.000 0.185 57 G HA3 0.382 4.342 3.960 0.000 0.000 0.185 57 G C -0.117 174.780 174.900 -0.006 0.000 0.483 57 G CA -0.280 44.814 45.100 -0.010 0.000 0.902 57 G HN 1.611 nan 8.290 nan 0.000 0.380 58 A N 2.765 125.574 122.820 -0.017 0.000 2.594 58 A HA 0.796 5.116 4.320 0.000 0.000 0.296 58 A C 0.032 177.582 177.584 -0.056 0.000 1.056 58 A CA -0.111 51.919 52.037 -0.012 0.000 0.693 58 A CB 0.946 19.958 19.000 0.020 0.000 1.278 58 A HN 1.531 nan 8.150 nan 0.000 0.408 59 R N 2.097 122.551 120.500 -0.077 0.000 2.473 59 R HA 0.260 4.600 4.340 0.000 0.000 0.315 59 R C -2.262 173.804 176.300 -0.390 0.000 0.972 59 R CA -0.486 55.480 56.100 -0.223 0.000 1.047 59 R CB 0.174 30.348 30.300 -0.211 0.000 0.932 59 R HN 0.492 nan 8.270 nan 0.000 0.411 60 P HA 0.169 nan 4.420 nan 0.000 0.282 60 P C -1.117 175.809 177.300 -0.624 0.000 1.249 60 P CA -0.060 62.834 63.100 -0.342 0.000 0.806 60 P CB 0.793 32.384 31.700 -0.182 0.000 0.984 61 F N -0.172 119.783 119.950 0.007 0.000 2.563 61 F HA 0.249 4.776 4.527 0.000 0.000 0.316 61 F C 1.408 177.209 175.800 0.002 0.000 1.076 61 F CA -0.474 57.530 58.000 0.006 0.000 0.921 61 F CB 1.800 40.804 39.000 0.008 0.000 1.209 61 F HN 0.207 nan 8.300 nan 0.000 0.462 62 S N -0.875 114.937 115.700 0.187 0.000 2.575 62 S HA 0.260 4.730 4.470 0.000 0.000 0.215 62 S C 0.251 174.901 174.600 0.083 0.000 0.966 62 S CA 0.268 58.528 58.200 0.100 0.000 0.911 62 S CB -0.286 62.950 63.200 0.060 0.000 0.780 62 S HN 0.636 nan 8.310 nan 0.000 0.514 63 S N -0.188 115.574 115.700 0.104 0.000 2.596 63 S HA 0.600 5.070 4.470 0.000 0.000 0.270 63 S C 0.022 174.632 174.600 0.015 0.000 1.155 63 S CA -0.821 57.407 58.200 0.046 0.000 0.827 63 S CB 1.073 64.291 63.200 0.030 0.000 1.130 63 S HN 0.093 nan 8.310 nan 0.000 0.467 64 L N 2.290 123.506 121.223 -0.013 0.000 2.127 64 L HA 0.213 4.553 4.340 0.000 0.000 0.203 64 L C 2.494 179.306 176.870 -0.097 0.000 1.080 64 L CA 2.501 57.313 54.840 -0.047 0.000 0.768 64 L CB -0.800 41.249 42.059 -0.016 0.000 0.924 64 L HN 1.004 nan 8.230 nan 0.000 0.444 65 S N -1.624 114.038 115.700 -0.063 0.000 2.584 65 S HA -0.107 4.363 4.470 0.000 0.000 0.240 65 S C 1.262 175.797 174.600 -0.108 0.000 0.975 65 S CA 1.030 59.188 58.200 -0.070 0.000 0.949 65 S CB -0.635 62.544 63.200 -0.034 0.000 0.761 65 S HN 0.518 nan 8.310 nan 0.000 0.536 66 D N 1.369 121.678 120.400 -0.152 0.000 2.269 66 D HA 0.107 4.747 4.640 0.000 0.000 0.220 66 D C 1.747 177.669 176.300 -0.630 0.000 0.962 66 D CA 0.841 54.709 54.000 -0.220 0.000 0.884 66 D CB -0.563 40.209 40.800 -0.047 0.000 1.023 66 D HN 0.445 nan 8.370 nan 0.000 0.484 67 M N 0.329 119.367 119.600 -0.936 0.000 2.337 67 M HA -0.140 4.340 4.480 0.000 0.000 0.261 67 M C 1.478 177.381 176.300 -0.661 0.000 1.067 67 M CA 1.189 55.604 55.300 -1.475 0.000 1.074 67 M CB 0.142 32.327 32.600 -0.692 0.000 1.395 67 M HN -0.028 nan 8.290 nan 0.000 0.431 68 L N -0.861 120.135 121.223 -0.378 0.000 2.130 68 L HA 0.057 4.397 4.340 0.000 0.000 0.200 68 L C 2.639 179.418 176.870 -0.153 0.000 1.075 68 L CA 0.799 55.521 54.840 -0.196 0.000 0.768 68 L CB -0.649 41.337 42.059 -0.123 0.000 0.933 68 L HN 0.331 nan 8.230 nan 0.000 0.451 69 A N -0.863 121.869 122.820 -0.146 0.000 2.019 69 A HA -0.233 4.087 4.320 0.000 0.000 0.219 69 A C 2.064 179.608 177.584 -0.067 0.000 1.164 69 A CA 1.740 53.726 52.037 -0.086 0.000 0.644 69 A CB -0.228 18.735 19.000 -0.060 0.000 0.805 69 A HN 0.392 nan 8.150 nan 0.000 0.449 70 Q N -0.916 118.821 119.800 -0.106 0.000 2.385 70 Q HA 0.322 4.662 4.340 0.000 0.000 0.195 70 Q C 1.582 177.602 176.000 0.034 0.000 0.977 70 Q CA 0.875 56.678 55.803 0.001 0.000 0.856 70 Q CB -0.611 28.206 28.738 0.131 0.000 0.986 70 Q HN 0.512 nan 8.270 nan 0.000 0.558 71 G N 0.978 109.786 108.800 0.014 0.000 2.443 71 G HA2 0.104 4.064 3.960 0.000 0.000 0.286 71 G HA3 0.104 4.064 3.960 0.000 0.000 0.286 71 G C -0.104 174.816 174.900 0.034 0.000 1.393 71 G CA 0.408 45.567 45.100 0.099 0.000 1.080 71 G HN 0.575 nan 8.290 nan 0.000 0.566 72 N N -2.524 116.204 118.700 0.047 0.000 2.537 72 N HA 0.287 5.027 4.740 0.000 0.000 0.239 72 N C -0.084 175.446 175.510 0.035 0.000 1.402 72 N CA 0.173 53.239 53.050 0.027 0.000 1.311 72 N CB -0.561 37.940 38.487 0.024 0.000 1.386 72 N HN 0.678 nan 8.380 nan 0.000 0.561 73 A N 0.239 123.092 122.820 0.055 0.000 2.448 73 A HA 0.307 4.627 4.320 0.000 0.000 0.239 73 A C 0.504 178.122 177.584 0.056 0.000 1.080 73 A CA 0.402 52.478 52.037 0.065 0.000 0.779 73 A CB 0.275 19.348 19.000 0.122 0.000 1.026 73 A HN 0.284 nan 8.150 nan 0.000 0.499 74 D N 0.077 120.509 120.400 0.054 0.000 2.271 74 D HA 0.350 4.990 4.640 0.000 0.000 0.206 74 D C 0.408 176.821 176.300 0.188 0.000 0.967 74 D CA 1.634 55.688 54.000 0.090 0.000 0.867 74 D CB 0.121 40.968 40.800 0.078 0.000 0.960 74 D HN 0.693 nan 8.370 nan 0.000 0.509 75 A N 0.959 123.932 122.820 0.255 0.000 2.530 75 A HA 0.465 4.785 4.320 0.000 0.000 0.279 75 A C -0.824 176.962 177.584 0.337 0.000 1.109 75 A CA -0.669 51.590 52.037 0.370 0.000 0.763 75 A CB 0.627 19.945 19.000 0.530 0.000 1.257 75 A HN 0.035 nan 8.150 nan 0.000 0.424 76 L N 2.237 123.575 121.223 0.193 0.000 2.371 76 L HA 0.419 4.759 4.340 0.000 0.000 0.272 76 L C -0.247 176.646 176.870 0.039 0.000 1.124 76 L CA -0.713 54.197 54.840 0.116 0.000 0.816 76 L CB 1.237 43.331 42.059 0.059 0.000 1.129 76 L HN 0.377 nan 8.230 nan 0.000 0.448 77 V N 4.686 124.576 119.914 -0.040 0.000 2.333 77 V HA 0.256 4.376 4.120 0.000 0.000 0.274 77 V C 0.362 176.346 176.094 -0.183 0.000 1.028 77 V CA -0.460 61.735 62.300 -0.175 0.000 0.851 77 V CB 1.290 32.931 31.823 -0.302 0.000 1.000 77 V HN 0.481 nan 8.190 nan 0.000 0.456 78 L N 4.626 125.724 121.223 -0.209 0.000 2.295 78 L HA 0.589 4.929 4.340 0.000 0.000 0.288 78 L C 0.777 177.461 176.870 -0.310 0.000 1.079 78 L CA -0.074 54.627 54.840 -0.231 0.000 0.830 78 L CB 0.642 42.532 42.059 -0.281 0.000 1.200 78 L HN 0.715 nan 8.230 nan 0.000 0.438 79 A N 2.111 124.832 122.820 -0.165 0.000 2.705 79 A HA 0.396 4.716 4.320 0.000 0.000 0.294 79 A C 0.580 178.172 177.584 0.014 0.000 1.039 79 A CA -0.394 51.602 52.037 -0.068 0.000 1.005 79 A CB 0.003 18.968 19.000 -0.057 0.000 1.192 79 A HN 0.660 nan 8.150 nan 0.000 0.513 80 T N -2.360 112.211 114.554 0.028 0.000 2.884 80 T HA 0.618 4.968 4.350 0.000 0.000 0.277 80 T C -2.939 171.673 174.700 -0.147 0.000 0.976 80 T CA -2.223 59.842 62.100 -0.058 0.000 0.956 80 T CB 0.287 69.128 68.868 -0.045 0.000 1.113 80 T HN 0.035 nan 8.240 nan 0.000 0.554 81 P HA 0.149 nan 4.420 nan 0.000 0.265 81 P C 0.569 177.504 177.300 -0.609 0.000 1.187 81 P CA 0.099 62.409 63.100 -1.317 0.000 0.766 81 P CB 0.258 30.964 31.700 -1.657 0.000 0.820 82 S N 2.442 117.843 115.700 -0.499 0.000 2.370 82 S HA -0.116 4.354 4.470 0.000 0.000 0.226 82 S C 2.109 176.422 174.600 -0.479 0.000 1.033 82 S CA 1.718 59.538 58.200 -0.633 0.000 1.011 82 S CB -0.952 62.183 63.200 -0.108 0.000 0.852 82 S HN 0.761 nan 8.310 nan 0.000 0.457 83 G N 0.639 109.452 108.800 0.022 0.000 2.679 83 G HA2 0.003 3.964 3.960 0.000 0.000 0.212 83 G HA3 0.003 3.964 3.960 0.000 0.000 0.212 83 G C 1.101 176.183 174.900 0.303 0.000 1.137 83 G CA 0.213 45.413 45.100 0.168 0.000 0.787 83 G HN 0.446 nan 8.290 nan 0.000 0.534 84 L N -0.787 120.596 121.223 0.267 0.000 2.477 84 L HA 0.169 4.509 4.340 0.000 0.000 0.220 84 L C 2.326 179.355 176.870 0.265 0.000 1.106 84 L CA 0.069 55.107 54.840 0.331 0.000 0.851 84 L CB -0.338 41.837 42.059 0.193 0.000 0.994 84 L HN 0.298 nan 8.230 nan 0.000 0.462 85 H N 0.412 119.523 119.070 0.067 0.000 2.289 85 H HA -0.168 4.388 4.556 0.000 0.000 0.296 85 H C -0.538 174.760 175.328 -0.050 0.000 1.091 85 H CA 1.291 57.343 56.048 0.005 0.000 1.274 85 H CB -1.272 28.485 29.762 -0.009 0.000 1.364 85 H HN 0.282 nan 8.280 nan 0.000 0.490 86 P HA -0.216 nan 4.420 nan 0.000 0.214 86 P C 0.812 177.931 177.300 -0.301 0.000 1.163 86 P CA 1.573 64.486 63.100 -0.310 0.000 0.883 86 P CB -0.369 30.946 31.700 -0.641 0.000 0.788 87 W N 0.142 121.477 121.300 0.059 0.000 2.381 87 W HA -0.052 4.608 4.660 0.000 0.000 0.301 87 W C 2.704 179.246 176.519 0.039 0.000 1.205 87 W CA 0.532 57.904 57.345 0.045 0.000 1.285 87 W CB -1.256 28.240 29.460 0.060 0.000 1.133 87 W HN 0.022 nan 8.180 nan 0.000 0.521 88 Q N 0.256 120.206 119.800 0.250 0.000 2.124 88 Q HA -0.164 4.177 4.340 0.000 0.000 0.202 88 Q C 2.442 178.490 176.000 0.080 0.000 0.977 88 Q CA 1.637 57.525 55.803 0.142 0.000 0.850 88 Q CB -0.584 28.226 28.738 0.119 0.000 0.901 88 Q HN 0.351 nan 8.270 nan 0.000 0.429 89 A N 0.501 123.351 122.820 0.051 0.000 2.014 89 A HA -0.106 4.214 4.320 0.000 0.000 0.218 89 A C 1.961 179.551 177.584 0.009 0.000 1.163 89 A CA 0.729 52.775 52.037 0.014 0.000 0.652 89 A CB -0.365 18.627 19.000 -0.013 0.000 0.808 89 A HN 0.267 nan 8.150 nan 0.000 0.449 90 I N -0.563 120.020 120.570 0.021 0.000 2.163 90 I HA -0.230 3.940 4.170 0.000 0.000 0.240 90 I C 2.517 178.658 176.117 0.040 0.000 1.081 90 I CA 1.416 62.731 61.300 0.025 0.000 1.353 90 I CB -0.258 37.779 38.000 0.061 0.000 1.054 90 I HN 0.399 nan 8.210 nan 0.000 0.407 91 E N 0.071 120.309 120.200 0.063 0.000 2.070 91 E HA -0.236 4.114 4.350 0.000 0.000 0.197 91 E C 2.173 178.779 176.600 0.011 0.000 1.004 91 E CA 1.556 57.979 56.400 0.038 0.000 0.805 91 E CB -0.091 29.634 29.700 0.042 0.000 0.744 91 E HN 0.270 nan 8.360 nan 0.000 0.451 92 V N 0.610 120.530 119.914 0.011 0.000 3.078 92 V HA -0.206 3.914 4.120 0.000 0.000 0.265 92 V C 1.761 177.847 176.094 -0.014 0.000 1.122 92 V CA 1.417 63.716 62.300 -0.001 0.000 1.141 92 V CB -0.354 31.477 31.823 0.014 0.000 0.735 92 V HN 0.306 nan 8.190 nan 0.000 0.498 93 A N -0.864 121.948 122.820 -0.013 0.000 1.881 93 A HA -0.084 4.236 4.320 0.000 0.000 0.210 93 A C 2.039 179.604 177.584 -0.031 0.000 1.239 93 A CA 0.665 52.685 52.037 -0.028 0.000 0.629 93 A CB -0.347 18.639 19.000 -0.023 0.000 0.906 93 A HN 0.461 nan 8.150 nan 0.000 0.460 94 Q N -0.310 119.480 119.800 -0.017 0.000 2.344 94 Q HA -0.164 4.176 4.340 0.000 0.000 0.212 94 Q C 1.360 177.347 176.000 -0.022 0.000 0.991 94 Q CA 1.227 57.022 55.803 -0.014 0.000 0.897 94 Q CB -0.391 28.347 28.738 0.000 0.000 0.915 94 Q HN 0.621 nan 8.270 nan 0.000 0.438 95 A N -0.343 122.460 122.820 -0.029 0.000 2.610 95 A HA 0.462 4.782 4.320 0.000 0.000 0.286 95 A C 1.144 178.698 177.584 -0.050 0.000 1.306 95 A CA 0.296 52.311 52.037 -0.036 0.000 0.942 95 A CB -0.257 18.720 19.000 -0.038 0.000 1.112 95 A HN 0.352 nan 8.150 nan 0.000 0.527 96 G N 0.513 109.277 108.800 -0.060 0.000 2.212 96 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 96 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 96 G C 0.295 175.104 174.900 -0.152 0.000 1.002 96 G CA 0.759 45.805 45.100 -0.090 0.000 0.729 96 G HN 0.697 nan 8.290 nan 0.000 0.517 97 R N -0.245 120.170 120.500 -0.141 0.000 2.828 97 R HA 0.537 4.878 4.340 0.000 0.000 0.264 97 R C 0.068 176.248 176.300 -0.200 0.000 1.022 97 R CA -0.969 55.014 56.100 -0.193 0.000 1.021 97 R CB 0.787 31.055 30.300 -0.052 0.000 1.163 97 R HN 0.397 nan 8.270 nan 0.000 0.494 98 H N -0.029 119.097 119.070 0.092 0.000 2.671 98 H HA 0.253 4.809 4.556 0.000 0.000 0.372 98 H C -0.096 175.321 175.328 0.147 0.000 1.227 98 H CA -0.223 55.905 56.048 0.135 0.000 1.426 98 H CB 0.953 30.859 29.762 0.240 0.000 1.480 98 H HN 0.101 nan 8.280 nan 0.000 0.611 99 V N 2.112 122.204 119.914 0.298 0.000 2.487 99 V HA 0.126 4.246 4.120 0.000 0.000 0.298 99 V C -0.028 176.229 176.094 0.271 0.000 1.028 99 V CA -0.791 61.627 62.300 0.195 0.000 0.860 99 V CB 1.891 33.768 31.823 0.089 0.000 0.991 99 V HN 0.427 nan 8.190 nan 0.000 0.427 100 V N 3.821 123.824 119.914 0.148 0.000 2.294 100 V HA 0.342 4.462 4.120 0.000 0.000 0.272 100 V C 0.506 176.570 176.094 -0.050 0.000 1.027 100 V CA -0.095 62.252 62.300 0.078 0.000 0.823 100 V CB 1.354 33.097 31.823 -0.133 0.000 1.030 100 V HN 0.888 nan 8.190 nan 0.000 0.457 101 S N 3.970 119.647 115.700 -0.037 0.000 2.537 101 S HA 0.343 4.813 4.470 0.000 0.000 0.275 101 S C 0.120 174.621 174.600 -0.166 0.000 1.272 101 S CA -0.564 57.527 58.200 -0.182 0.000 1.050 101 S CB 0.822 63.952 63.200 -0.116 0.000 0.961 101 S HN 0.700 nan 8.310 nan 0.000 0.496 102 E N 2.206 122.237 120.200 -0.282 0.000 2.408 102 E HA 0.170 4.521 4.350 0.000 0.000 0.259 102 E C -0.152 176.495 176.600 0.077 0.000 1.110 102 E CA -0.220 56.147 56.400 -0.056 0.000 0.929 102 E CB 0.566 30.281 29.700 0.025 0.000 0.971 102 E HN 0.647 nan 8.360 nan 0.000 0.438 103 K N 1.735 122.201 120.400 0.111 0.000 2.154 103 K HA 0.404 4.724 4.320 0.000 0.000 0.264 103 K C -2.359 174.357 176.600 0.193 0.000 1.008 103 K CA -1.659 54.688 56.287 0.100 0.000 0.937 103 K CB -0.544 31.921 32.500 -0.058 0.000 1.002 103 K HN 0.115 nan 8.250 nan 0.000 0.469 104 P HA 0.095 nan 4.420 nan 0.000 0.277 104 P C 0.410 177.816 177.300 0.177 0.000 1.271 104 P CA -0.626 62.532 63.100 0.097 0.000 0.795 104 P CB 0.609 32.349 31.700 0.067 0.000 1.101 105 M N -1.255 118.420 119.600 0.124 0.000 2.492 105 M HA 0.336 4.817 4.480 0.000 0.000 0.262 105 M C 0.265 176.634 176.300 0.114 0.000 1.090 105 M CA 1.045 56.434 55.300 0.148 0.000 1.110 105 M CB -0.099 32.534 32.600 0.055 0.000 1.407 105 M HN 0.273 nan 8.290 nan 0.000 0.470 106 A N 0.350 123.199 122.820 0.049 0.000 2.586 106 A HA 0.478 4.798 4.320 0.000 0.000 0.291 106 A C 0.377 177.971 177.584 0.017 0.000 1.062 106 A CA -0.049 51.979 52.037 -0.015 0.000 0.666 106 A CB 0.382 19.343 19.000 -0.064 0.000 1.281 106 A HN 0.357 nan 8.150 nan 0.000 0.421 107 T N -1.624 112.946 114.554 0.026 0.000 3.044 107 T HA 0.274 4.624 4.350 0.000 0.000 0.250 107 T C 0.572 175.334 174.700 0.104 0.000 1.081 107 T CA 0.286 62.443 62.100 0.094 0.000 1.040 107 T CB -0.077 68.869 68.868 0.131 0.000 0.962 107 T HN 0.541 nan 8.240 nan 0.000 0.506 108 R N -0.023 120.515 120.500 0.064 0.000 2.637 108 R HA 0.244 4.584 4.340 0.000 0.000 0.291 108 R C 0.350 176.721 176.300 0.118 0.000 0.963 108 R CA -0.829 55.323 56.100 0.088 0.000 0.901 108 R CB 1.357 31.690 30.300 0.054 0.000 1.160 108 R HN 0.335 nan 8.270 nan 0.000 0.457 109 W N 3.890 125.160 121.300 -0.049 0.000 2.333 109 W HA -0.219 4.441 4.660 0.000 0.000 0.316 109 W C 1.053 177.530 176.519 -0.069 0.000 1.215 109 W CA 1.664 58.972 57.345 -0.060 0.000 1.278 109 W CB 0.299 29.726 29.460 -0.056 0.000 1.154 109 W HN 0.727 nan 8.180 nan 0.000 0.486 110 E N 0.210 120.324 120.200 -0.143 0.000 2.110 110 E HA -0.244 4.106 4.350 0.000 0.000 0.193 110 E C 1.666 178.074 176.600 -0.320 0.000 0.988 110 E CA 1.711 57.935 56.400 -0.293 0.000 0.804 110 E CB -0.228 29.413 29.700 -0.100 0.000 0.745 110 E HN 0.232 nan 8.360 nan 0.000 0.458 111 D N -0.382 119.856 120.400 -0.271 0.000 2.123 111 D HA -0.144 4.496 4.640 0.000 0.000 0.196 111 D C 1.887 177.960 176.300 -0.377 0.000 0.992 111 D CA 1.320 55.076 54.000 -0.406 0.000 0.833 111 D CB -0.668 39.876 40.800 -0.426 0.000 0.954 111 D HN 0.294 nan 8.370 nan 0.000 0.455 112 G N 0.941 109.556 108.800 -0.308 0.000 2.422 112 G HA2 -0.267 3.694 3.960 0.000 0.000 0.218 112 G HA3 -0.267 3.694 3.960 0.000 0.000 0.218 112 G C 1.625 176.306 174.900 -0.364 0.000 1.146 112 G CA 0.591 45.525 45.100 -0.277 0.000 0.769 112 G HN 0.259 nan 8.290 nan 0.000 0.547 113 K N -0.162 119.916 120.400 -0.538 0.000 2.057 113 K HA -0.024 4.296 4.320 0.000 0.000 0.206 113 K C 2.569 178.978 176.600 -0.318 0.000 1.050 113 K CA 0.848 56.836 56.287 -0.499 0.000 0.935 113 K CB -0.136 31.976 32.500 -0.646 0.000 0.715 113 K HN 0.172 nan 8.250 nan 0.000 0.439 114 R N 0.933 121.247 120.500 -0.309 0.000 2.073 114 R HA -0.066 4.274 4.340 0.000 0.000 0.234 114 R C 2.353 178.526 176.300 -0.211 0.000 1.134 114 R CA 1.423 57.379 56.100 -0.240 0.000 0.952 114 R CB -0.096 30.038 30.300 -0.275 0.000 0.850 114 R HN 0.121 nan 8.270 nan 0.000 0.433 115 M N -0.421 119.032 119.600 -0.244 0.000 2.065 115 M HA -0.210 4.270 4.480 0.000 0.000 0.259 115 M C 2.219 178.439 176.300 -0.134 0.000 1.069 115 M CA 1.662 56.853 55.300 -0.181 0.000 1.110 115 M CB -0.146 32.355 32.600 -0.166 0.000 1.328 115 M HN 0.044 nan 8.290 nan 0.000 0.405 116 V N 0.196 120.022 119.914 -0.148 0.000 2.427 116 V HA -0.271 3.849 4.120 0.000 0.000 0.248 116 V C 2.309 178.340 176.094 -0.106 0.000 1.051 116 V CA 1.727 63.956 62.300 -0.119 0.000 1.048 116 V CB -0.715 31.029 31.823 -0.132 0.000 0.666 116 V HN 0.455 nan 8.190 nan 0.000 0.456 117 K N 0.216 120.544 120.400 -0.121 0.000 2.057 117 K HA -0.138 4.183 4.320 0.000 0.000 0.206 117 K C 2.116 178.673 176.600 -0.072 0.000 1.050 117 K CA 1.510 57.740 56.287 -0.095 0.000 0.935 117 K CB -0.252 32.186 32.500 -0.102 0.000 0.715 117 K HN 0.444 nan 8.250 nan 0.000 0.439 118 A N 0.240 123.015 122.820 -0.074 0.000 2.066 118 A HA -0.092 4.228 4.320 0.000 0.000 0.218 118 A C 2.229 179.787 177.584 -0.044 0.000 1.157 118 A CA 1.098 53.105 52.037 -0.051 0.000 0.670 118 A CB -0.560 18.413 19.000 -0.044 0.000 0.804 118 A HN 0.488 nan 8.150 nan 0.000 0.453 119 C N -0.797 118.472 119.300 -0.051 0.000 2.500 119 C HA -0.022 4.438 4.460 0.000 0.000 0.279 119 C C 2.326 177.292 174.990 -0.040 0.000 1.288 119 C CA 0.821 59.813 59.018 -0.043 0.000 1.710 119 C CB -0.954 26.758 27.740 -0.046 0.000 2.052 119 C HN 0.606 nan 8.230 nan 0.000 0.488 120 D N 0.923 121.295 120.400 -0.046 0.000 2.106 120 D HA -0.150 4.490 4.640 0.000 0.000 0.191 120 D C 2.046 178.327 176.300 -0.032 0.000 0.997 120 D CA 1.388 55.364 54.000 -0.040 0.000 0.834 120 D CB -0.472 40.302 40.800 -0.043 0.000 0.956 120 D HN 0.565 nan 8.370 nan 0.000 0.448 121 E N 0.188 120.368 120.200 -0.033 0.000 2.048 121 E HA -0.238 4.112 4.350 0.000 0.000 0.202 121 E C 2.084 178.669 176.600 -0.026 0.000 1.021 121 E CA 1.290 57.673 56.400 -0.027 0.000 0.825 121 E CB -0.193 29.490 29.700 -0.027 0.000 0.756 121 E HN 0.242 nan 8.360 nan 0.000 0.454 122 A N 0.312 123.114 122.820 -0.030 0.000 2.042 122 A HA -0.138 4.182 4.320 0.000 0.000 0.222 122 A C 1.923 179.488 177.584 -0.032 0.000 1.167 122 A CA 1.545 53.561 52.037 -0.034 0.000 0.649 122 A CB -1.053 17.920 19.000 -0.044 0.000 0.809 122 A HN 0.480 nan 8.150 nan 0.000 0.457 123 G N -1.883 106.903 108.800 -0.023 0.000 2.249 123 G HA2 -0.144 3.816 3.960 0.000 0.000 0.273 123 G HA3 -0.144 3.816 3.960 0.000 0.000 0.273 123 G C 0.125 175.025 174.900 -0.000 0.000 1.036 123 G CA 0.396 45.490 45.100 -0.011 0.000 0.824 123 G HN 0.881 nan 8.290 nan 0.000 0.504 124 V N -0.691 119.217 119.914 -0.009 0.000 2.966 124 V HA 0.705 4.825 4.120 0.000 0.000 0.317 124 V C 0.936 177.107 176.094 0.128 0.000 1.070 124 V CA -1.107 61.207 62.300 0.023 0.000 1.008 124 V CB 1.756 33.530 31.823 -0.081 0.000 1.070 124 V HN 0.389 nan 8.190 nan 0.000 0.457 125 R N 1.817 122.575 120.500 0.430 0.000 2.390 125 R HA 0.537 4.877 4.340 0.000 0.000 0.291 125 R C -0.964 175.309 176.300 -0.045 0.000 1.070 125 R CA -0.241 55.887 56.100 0.047 0.000 1.014 125 R CB 0.797 31.000 30.300 -0.162 0.000 1.007 125 R HN 0.480 nan 8.270 nan 0.000 0.466 126 L N 4.919 125.988 121.223 -0.258 0.000 2.343 126 L HA 0.534 4.874 4.340 0.000 0.000 0.278 126 L C -1.615 175.076 176.870 -0.298 0.000 0.996 126 L CA -0.140 54.611 54.840 -0.149 0.000 0.831 126 L CB 0.695 42.706 42.059 -0.080 0.000 1.232 126 L HN 0.499 nan 8.230 nan 0.000 0.413 127 F N 4.116 124.073 119.950 0.011 0.000 2.432 127 F HA 0.708 5.235 4.527 0.000 0.000 0.329 127 F C 0.128 175.947 175.800 0.032 0.000 1.076 127 F CA -0.921 57.097 58.000 0.030 0.000 1.018 127 F CB 1.819 40.841 39.000 0.036 0.000 1.201 127 F HN 0.112 nan 8.300 nan 0.000 0.489 128 V N 2.844 122.895 119.914 0.229 0.000 2.487 128 V HA 0.248 4.368 4.120 0.000 0.000 0.298 128 V C -0.454 175.632 176.094 -0.013 0.000 1.028 128 V CA -1.028 61.327 62.300 0.092 0.000 0.860 128 V CB 1.704 33.549 31.823 0.037 0.000 0.991 128 V HN 0.513 nan 8.190 nan 0.000 0.427 129 V N 5.226 125.020 119.914 -0.200 0.000 2.400 129 V HA 0.153 4.273 4.120 0.000 0.000 0.263 129 V C 0.494 176.325 176.094 -0.438 0.000 1.026 129 V CA 0.059 61.978 62.300 -0.635 0.000 1.077 129 V CB 0.166 31.750 31.823 -0.399 0.000 1.054 129 V HN 0.780 nan 8.190 nan 0.000 0.477 130 K N 4.190 124.295 120.400 -0.492 0.000 2.961 130 K HA 0.207 4.527 4.320 0.000 0.000 0.187 130 K C 1.543 177.996 176.600 -0.245 0.000 1.110 130 K CA -0.299 55.852 56.287 -0.226 0.000 0.968 130 K CB 0.684 33.083 32.500 -0.168 0.000 1.287 130 K HN 0.689 nan 8.250 nan 0.000 0.578 131 Q N 0.053 119.647 119.800 -0.343 0.000 2.152 131 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 131 Q C 0.454 176.346 176.000 -0.180 0.000 0.985 131 Q CA 1.792 57.422 55.803 -0.289 0.000 0.863 131 Q CB -0.194 28.274 28.738 -0.449 0.000 0.904 131 Q HN 0.250 nan 8.270 nan 0.000 0.422 132 N N 1.048 119.620 118.700 -0.212 0.000 2.443 132 N HA -0.061 4.679 4.740 0.000 0.000 0.184 132 N C 1.545 176.967 175.510 -0.147 0.000 1.037 132 N CA 0.864 53.801 53.050 -0.188 0.000 0.896 132 N CB -0.143 38.184 38.487 -0.267 0.000 0.959 132 N HN 0.371 nan 8.380 nan 0.000 0.442 133 R N 0.181 120.524 120.500 -0.263 0.000 2.200 133 R HA -0.007 4.333 4.340 0.000 0.000 0.234 133 R C 1.578 177.831 176.300 -0.079 0.000 1.127 133 R CA 0.699 56.540 56.100 -0.432 0.000 0.989 133 R CB -0.094 29.589 30.300 -1.027 0.000 0.869 133 R HN 0.263 nan 8.270 nan 0.000 0.459 134 R N 1.020 121.498 120.500 -0.036 0.000 2.090 134 R HA 0.007 4.347 4.340 0.000 0.000 0.228 134 R C 0.610 176.952 176.300 0.071 0.000 1.110 134 R CA 0.356 56.482 56.100 0.044 0.000 0.973 134 R CB -0.715 29.607 30.300 0.036 0.000 0.869 134 R HN 0.233 nan 8.270 nan 0.000 0.440 138 L N 1.355 122.695 121.223 0.194 0.000 2.056 138 L HA 0.051 4.391 4.340 0.000 0.000 0.207 138 L C 3.104 180.130 176.870 0.259 0.000 1.078 138 L CA 1.396 56.386 54.840 0.250 0.000 0.749 138 L CB -0.653 41.597 42.059 0.319 0.000 0.901 138 L HN 0.257 nan 8.230 nan 0.000 0.433 139 Q N 0.372 120.325 119.800 0.255 0.000 2.077 139 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 139 Q C 2.404 178.511 176.000 0.177 0.000 0.989 139 Q CA 1.696 57.637 55.803 0.230 0.000 0.853 139 Q CB -0.526 28.322 28.738 0.182 0.000 0.907 139 Q HN 0.536 nan 8.270 nan 0.000 0.418 140 L N -0.186 121.145 121.223 0.181 0.000 1.990 140 L HA -0.227 4.113 4.340 0.000 0.000 0.213 140 L C 2.516 179.608 176.870 0.370 0.000 1.072 140 L CA 1.187 56.167 54.840 0.233 0.000 0.755 140 L CB -0.859 41.296 42.059 0.160 0.000 0.889 140 L HN 0.055 nan 8.230 nan 0.000 0.432 141 V N -0.061 120.070 119.914 0.361 0.000 2.287 141 V HA -0.303 3.817 4.120 0.000 0.000 0.248 141 V C 2.544 178.723 176.094 0.141 0.000 1.053 141 V CA 2.137 64.620 62.300 0.306 0.000 1.027 141 V CB -0.635 31.314 31.823 0.210 0.000 0.646 141 V HN 0.387 nan 8.190 nan 0.000 0.447 142 K N 0.838 121.250 120.400 0.020 0.000 2.063 142 K HA -0.187 4.133 4.320 0.000 0.000 0.208 142 K C 2.030 178.598 176.600 -0.053 0.000 1.048 142 K CA 1.684 57.874 56.287 -0.162 0.000 0.928 142 K CB -0.332 31.952 32.500 -0.360 0.000 0.713 142 K HN 0.451 nan 8.250 nan 0.000 0.442 143 K N -0.399 120.025 120.400 0.040 0.000 2.057 143 K HA 0.008 4.328 4.320 0.000 0.000 0.206 143 K C 2.121 178.740 176.600 0.031 0.000 1.050 143 K CA 1.102 57.413 56.287 0.039 0.000 0.935 143 K CB -0.217 32.318 32.500 0.059 0.000 0.715 143 K HN 0.220 nan 8.250 nan 0.000 0.439 144 A N 1.213 124.080 122.820 0.078 0.000 1.933 144 A HA -0.154 4.166 4.320 0.000 0.000 0.218 144 A C 2.098 179.716 177.584 0.058 0.000 1.175 144 A CA 1.336 53.364 52.037 -0.016 0.000 0.628 144 A CB -0.508 18.422 19.000 -0.117 0.000 0.814 144 A HN 0.168 nan 8.150 nan 0.000 0.444 145 I N -0.988 119.673 120.570 0.151 0.000 2.162 145 I HA -0.193 3.977 4.170 0.000 0.000 0.238 145 I C 2.466 178.594 176.117 0.019 0.000 1.076 145 I CA 1.384 62.774 61.300 0.151 0.000 1.353 145 I CB -0.346 37.633 38.000 -0.036 0.000 1.063 145 I HN 0.352 nan 8.210 nan 0.000 0.408 146 E N 0.263 120.444 120.200 -0.031 0.000 2.147 146 E HA -0.331 4.019 4.350 0.000 0.000 0.199 146 E C 2.147 178.730 176.600 -0.029 0.000 1.005 146 E CA 1.415 57.792 56.400 -0.040 0.000 0.810 146 E CB -0.047 29.628 29.700 -0.041 0.000 0.736 146 E HN 0.489 nan 8.360 nan 0.000 0.460 147 Q N -1.572 118.210 119.800 -0.030 0.000 2.297 147 Q HA -0.038 4.302 4.340 0.000 0.000 0.204 147 Q C 1.209 177.180 176.000 -0.049 0.000 0.962 147 Q CA 0.878 56.654 55.803 -0.045 0.000 0.879 147 Q CB 0.511 29.208 28.738 -0.069 0.000 0.947 147 Q HN 0.435 nan 8.270 nan 0.000 0.462 148 G N -0.010 108.767 108.800 -0.038 0.000 2.184 148 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 148 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 148 G C 0.608 175.483 174.900 -0.041 0.000 0.995 148 G CA 0.059 45.137 45.100 -0.037 0.000 0.651 148 G HN 0.236 nan 8.290 nan 0.000 0.511 149 R N -0.760 119.693 120.500 -0.077 0.000 2.316 149 R HA 0.265 4.605 4.340 0.000 0.000 0.202 149 R C 1.581 177.827 176.300 -0.088 0.000 1.029 149 R CA 0.675 56.693 56.100 -0.137 0.000 1.018 149 R CB -0.212 29.851 30.300 -0.396 0.000 0.888 149 R HN 0.426 nan 8.270 nan 0.000 0.471 150 F N 0.114 120.045 119.950 -0.031 0.000 2.698 150 F HA 0.205 4.732 4.527 0.000 0.000 0.295 150 F C 1.840 177.529 175.800 -0.184 0.000 1.124 150 F CA 0.643 58.575 58.000 -0.114 0.000 1.426 150 F CB 0.052 38.932 39.000 -0.199 0.000 1.120 150 F HN 0.141 nan 8.300 nan 0.000 0.583 151 G N 0.712 109.504 108.800 -0.014 0.000 2.575 151 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 151 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 151 G C -0.152 174.632 174.900 -0.193 0.000 1.264 151 G CA -0.209 44.835 45.100 -0.093 0.000 0.935 151 G HN 0.369 nan 8.290 nan 0.000 0.568 152 R N 0.098 120.426 120.500 -0.288 0.000 2.458 152 R HA 0.429 4.769 4.340 0.000 0.000 0.303 152 R C 0.577 176.456 176.300 -0.701 0.000 1.013 152 R CA 0.072 55.924 56.100 -0.413 0.000 1.026 152 R CB -0.332 29.780 30.300 -0.312 0.000 0.948 152 R HN 0.447 nan 8.270 nan 0.000 0.417 153 I N 6.098 126.307 120.570 -0.600 0.000 2.428 153 I HA 0.069 4.239 4.170 0.000 0.000 0.289 153 I C 0.115 175.997 176.117 -0.391 0.000 1.019 153 I CA -0.137 60.819 61.300 -0.573 0.000 1.351 153 I CB 0.832 38.483 38.000 -0.582 0.000 1.412 153 I HN 0.728 nan 8.210 nan 0.000 0.513 154 Y N 4.207 124.427 120.300 -0.133 0.000 2.594 154 Y HA 0.341 4.891 4.550 0.000 0.000 0.283 154 Y C 0.432 176.312 175.900 -0.033 0.000 1.140 154 Y CA -0.258 57.809 58.100 -0.055 0.000 1.261 154 Y CB 0.210 38.647 38.460 -0.038 0.000 1.358 154 Y HN 0.488 nan 8.280 nan 0.000 0.513 155 M N 0.057 119.714 119.600 0.095 0.000 2.378 155 M HA 0.671 5.151 4.480 0.000 0.000 0.289 155 M C -2.306 173.977 176.300 -0.028 0.000 1.136 155 M CA -0.804 54.537 55.300 0.069 0.000 0.917 155 M CB 1.986 34.636 32.600 0.083 0.000 1.669 155 M HN -0.211 nan 8.290 nan 0.000 0.461 156 V N 3.512 123.436 119.914 0.016 0.000 2.569 156 V HA 0.797 4.917 4.120 0.000 0.000 0.301 156 V C -0.733 175.429 176.094 0.113 0.000 1.044 156 V CA -0.482 61.809 62.300 -0.015 0.000 0.874 156 V CB 2.075 33.796 31.823 -0.170 0.000 1.002 156 V HN 0.944 nan 8.190 nan 0.000 0.424 157 T N 1.540 116.137 114.554 0.073 0.000 2.861 157 T HA 0.830 5.180 4.350 0.000 0.000 0.287 157 T C -0.788 173.947 174.700 0.057 0.000 1.003 157 T CA -0.812 61.340 62.100 0.086 0.000 0.977 157 T CB 1.942 70.847 68.868 0.062 0.000 0.996 157 T HN 0.309 nan 8.240 nan 0.000 0.448 158 V N 3.368 123.315 119.914 0.056 0.000 2.495 158 V HA 0.569 4.690 4.120 0.000 0.000 0.298 158 V C -0.712 175.291 176.094 -0.151 0.000 1.031 158 V CA -0.951 61.346 62.300 -0.006 0.000 0.871 158 V CB 1.640 33.506 31.823 0.073 0.000 0.988 158 V HN 0.921 nan 8.190 nan 0.000 0.432 159 N N 2.802 121.303 118.700 -0.332 0.000 2.272 159 N HA 0.714 5.454 4.740 0.000 0.000 0.305 159 N C -1.175 173.822 175.510 -0.854 0.000 1.103 159 N CA -0.480 52.157 53.050 -0.689 0.000 0.791 159 N CB 2.736 40.515 38.487 -1.180 0.000 1.356 159 N HN 0.354 nan 8.380 nan 0.000 0.486 160 V N 2.280 121.644 119.914 -0.917 0.000 2.658 160 V HA 0.263 4.383 4.120 0.000 0.000 0.259 160 V C -1.360 174.490 176.094 -0.406 0.000 0.933 160 V CA -0.506 61.229 62.300 -0.941 0.000 0.871 160 V CB -0.072 31.069 31.823 -1.136 0.000 1.062 160 V HN 0.457 nan 8.190 nan 0.000 0.479 161 F N 2.733 122.528 119.950 -0.259 0.000 2.359 161 F HA 0.582 5.109 4.527 0.000 0.000 0.355 161 F C -0.064 175.846 175.800 0.183 0.000 1.132 161 F CA -1.417 56.555 58.000 -0.047 0.000 1.246 161 F CB 0.226 39.228 39.000 0.004 0.000 1.569 161 F HN 0.328 nan 8.300 nan 0.000 0.561 162 W N 0.432 121.778 121.300 0.075 0.000 2.758 162 W HA 0.654 5.314 4.660 0.000 0.000 0.355 162 W C -0.177 176.330 176.519 -0.020 0.000 1.223 162 W CA -1.297 56.046 57.345 -0.003 0.000 1.182 162 W CB 0.763 30.194 29.460 -0.049 0.000 1.464 162 W HN -0.069 nan 8.180 nan 0.000 0.630 163 T N 2.909 117.560 114.554 0.161 0.000 2.861 163 T HA 0.606 4.956 4.350 0.000 0.000 0.287 163 T C -0.565 174.098 174.700 -0.061 0.000 1.003 163 T CA -0.858 61.264 62.100 0.037 0.000 0.977 163 T CB 1.865 70.717 68.868 -0.027 0.000 0.996 163 T HN 0.015 nan 8.240 nan 0.000 0.448 164 R N 3.097 123.557 120.500 -0.066 0.000 2.569 164 R HA 0.379 4.719 4.340 0.000 0.000 0.293 164 R C -2.953 173.321 176.300 -0.043 0.000 1.186 164 R CA -1.833 54.121 56.100 -0.243 0.000 0.956 164 R CB 1.958 32.016 30.300 -0.403 0.000 1.196 164 R HN 0.446 nan 8.270 nan 0.000 0.444 165 P HA 0.105 nan 4.420 nan 0.000 0.277 165 P C 0.366 177.761 177.300 0.159 0.000 1.271 165 P CA -0.351 62.790 63.100 0.068 0.000 0.795 165 P CB 1.080 32.800 31.700 0.033 0.000 1.101 166 Q N 0.681 120.591 119.800 0.184 0.000 2.135 166 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 166 Q C 1.776 177.886 176.000 0.184 0.000 0.981 166 Q CA 2.020 57.972 55.803 0.247 0.000 0.856 166 Q CB -0.573 28.254 28.738 0.147 0.000 0.902 166 Q HN 0.402 nan 8.270 nan 0.000 0.425 167 E N -0.644 119.615 120.200 0.098 0.000 2.204 167 E HA -0.242 4.108 4.350 0.000 0.000 0.195 167 E C 1.849 178.460 176.600 0.019 0.000 0.990 167 E CA 1.249 57.680 56.400 0.052 0.000 0.821 167 E CB -1.003 28.715 29.700 0.031 0.000 0.750 167 E HN 0.662 nan 8.360 nan 0.000 0.477 168 Y N 1.523 121.731 120.300 -0.154 0.000 2.128 168 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 168 Y C 1.973 177.676 175.900 -0.328 0.000 1.154 168 Y CA 1.794 59.724 58.100 -0.283 0.000 1.149 168 Y CB -0.542 37.667 38.460 -0.418 0.000 0.976 168 Y HN -0.118 nan 8.280 nan 0.000 0.505 169 Y N 0.587 120.816 120.300 -0.119 0.000 2.224 169 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 169 Y C 2.187 177.935 175.900 -0.252 0.000 1.146 169 Y CA 1.575 59.517 58.100 -0.262 0.000 1.182 169 Y CB -0.680 37.733 38.460 -0.079 0.000 0.983 169 Y HN 0.179 nan 8.280 nan 0.000 0.524 170 D N -0.342 120.052 120.400 -0.010 0.000 2.348 170 D HA -0.050 4.590 4.640 0.000 0.000 0.216 170 D C 2.102 178.352 176.300 -0.083 0.000 0.970 170 D CA 0.928 54.910 54.000 -0.029 0.000 0.889 170 D CB -0.327 40.477 40.800 0.006 0.000 0.912 170 D HN 0.336 nan 8.370 nan 0.000 0.524 171 A N 0.130 122.859 122.820 -0.152 0.000 2.131 171 A HA 0.247 4.568 4.320 0.000 0.000 0.220 171 A C 1.043 178.553 177.584 -0.123 0.000 1.158 171 A CA 1.336 53.289 52.037 -0.139 0.000 0.665 171 A CB 0.039 18.927 19.000 -0.187 0.000 0.795 171 A HN 0.224 nan 8.150 nan 0.000 0.460 172 A N -2.372 120.344 122.820 -0.174 0.000 2.582 172 A HA 0.593 4.913 4.320 0.000 0.000 0.297 172 A C 0.525 178.035 177.584 -0.123 0.000 1.059 172 A CA -0.191 51.783 52.037 -0.104 0.000 0.705 172 A CB 0.402 19.381 19.000 -0.035 0.000 1.279 172 A HN 0.144 nan 8.150 nan 0.000 0.404 173 R N 1.098 121.598 120.500 0.000 0.000 2.159 173 R HA -0.147 4.193 4.340 0.000 0.000 0.237 173 R C 1.785 178.139 176.300 0.089 0.000 1.131 173 R CA 2.610 58.732 56.100 0.035 0.000 0.982 173 R CB -0.141 30.197 30.300 0.062 0.000 0.868 173 R HN 0.928 nan 8.270 nan 0.000 0.453 174 W N 1.361 122.663 121.300 0.004 0.000 2.409 174 W HA -0.045 4.615 4.660 0.000 0.000 0.299 174 W C -0.020 176.599 176.519 0.166 0.000 1.203 174 W CA -0.057 57.335 57.345 0.077 0.000 1.298 174 W CB -0.695 28.736 29.460 -0.048 0.000 1.127 174 W HN -0.158 nan 8.180 nan 0.000 0.528 175 R N 1.171 121.291 120.500 -0.632 0.000 2.638 175 R HA 0.125 4.465 4.340 0.000 0.000 0.268 175 R C 1.446 177.673 176.300 -0.122 0.000 1.006 175 R CA 1.469 57.228 56.100 -0.568 0.000 1.088 175 R CB -0.287 29.585 30.300 -0.713 0.000 0.950 175 R HN 0.427 nan 8.270 nan 0.000 0.419 176 G N 1.644 110.421 108.800 -0.038 0.000 2.189 176 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 176 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 176 G C 0.017 174.800 174.900 -0.195 0.000 0.975 176 G CA 0.542 45.552 45.100 -0.150 0.000 0.644 176 G HN 0.455 nan 8.290 nan 0.000 0.537 177 K N -0.569 119.829 120.400 -0.004 0.000 2.172 177 K HA 0.541 4.861 4.320 0.000 0.000 0.276 177 K C 1.020 177.640 176.600 0.033 0.000 1.013 177 K CA -0.735 55.571 56.287 0.031 0.000 0.913 177 K CB 0.296 32.994 32.500 0.330 0.000 1.055 177 K HN 0.214 nan 8.250 nan 0.000 0.461 178 W N 1.229 122.553 121.300 0.039 0.000 2.335 178 W HA -0.191 4.469 4.660 0.000 0.000 0.311 178 W C 1.912 178.412 176.519 -0.032 0.000 1.213 178 W CA 1.232 58.584 57.345 0.012 0.000 1.274 178 W CB 0.114 29.553 29.460 -0.035 0.000 1.148 178 W HN 0.757 nan 8.180 nan 0.000 0.498 179 E N -0.628 119.595 120.200 0.039 0.000 2.077 179 E HA -0.222 4.128 4.350 0.000 0.000 0.193 179 E C 1.723 178.071 176.600 -0.420 0.000 0.989 179 E CA 1.761 57.940 56.400 -0.369 0.000 0.800 179 E CB -0.499 28.754 29.700 -0.746 0.000 0.746 179 E HN 0.417 nan 8.360 nan 0.000 0.452 180 W N -0.381 121.072 121.300 0.256 0.000 2.704 180 W HA 0.109 4.769 4.660 0.000 0.000 0.266 180 W C 1.913 178.651 176.519 0.365 0.000 1.266 180 W CA 0.036 57.544 57.345 0.272 0.000 1.377 180 W CB 0.417 30.094 29.460 0.362 0.000 1.082 180 W HN 0.123 nan 8.180 nan 0.000 0.608 181 D N -2.207 118.518 120.400 0.542 0.000 2.680 181 D HA 0.210 4.850 4.640 0.000 0.000 0.295 181 D C 1.308 177.825 176.300 0.362 0.000 1.097 181 D CA 1.844 56.154 54.000 0.517 0.000 0.952 181 D CB 0.134 41.178 40.800 0.406 0.000 1.491 181 D HN -0.024 nan 8.370 nan 0.000 0.486 182 G N -0.459 108.530 108.800 0.314 0.000 2.741 182 G HA2 0.201 4.161 3.960 0.000 0.000 0.222 182 G HA3 0.201 4.161 3.960 0.000 0.000 0.222 182 G C 0.471 175.493 174.900 0.203 0.000 1.364 182 G CA -0.060 45.268 45.100 0.380 0.000 0.866 182 G HN 0.708 nan 8.290 nan 0.000 0.555 183 G N -2.412 106.553 108.800 0.275 0.000 3.302 183 G HA2 0.757 4.717 3.960 0.000 0.000 0.170 183 G HA3 0.757 4.717 3.960 0.000 0.000 0.170 183 G C 1.550 176.617 174.900 0.278 0.000 1.119 183 G CA 1.340 46.538 45.100 0.163 0.000 0.826 183 G HN 2.022 nan 8.290 nan 0.000 0.646 184 A N -0.801 122.158 122.820 0.232 0.000 1.986 184 A HA 0.036 4.356 4.320 0.000 0.000 0.220 184 A C 2.104 179.734 177.584 0.076 0.000 1.171 184 A CA 1.877 53.998 52.037 0.141 0.000 0.640 184 A CB -0.591 18.436 19.000 0.045 0.000 0.811 184 A HN 0.391 nan 8.150 nan 0.000 0.451 185 F N -1.519 118.556 119.950 0.208 0.000 2.179 185 F HA 0.054 4.581 4.527 0.000 0.000 0.292 185 F C 2.472 178.321 175.800 0.082 0.000 1.089 185 F CA 1.612 59.693 58.000 0.136 0.000 1.295 185 F CB -0.231 38.860 39.000 0.152 0.000 1.041 185 F HN 0.219 nan 8.300 nan 0.000 0.487 186 M N -0.394 119.405 119.600 0.332 0.000 2.254 186 M HA -0.135 4.345 4.480 0.000 0.000 0.265 186 M C 1.888 178.305 176.300 0.194 0.000 1.066 186 M CA 1.396 56.807 55.300 0.185 0.000 1.123 186 M CB -0.102 32.634 32.600 0.227 0.000 1.388 186 M HN 0.080 nan 8.290 nan 0.000 0.425 187 N N -0.407 118.438 118.700 0.241 0.000 2.433 187 N HA -0.060 4.680 4.740 0.000 0.000 0.213 187 N C 1.481 177.128 175.510 0.229 0.000 1.032 187 N CA 1.372 54.571 53.050 0.248 0.000 1.047 187 N CB -0.381 38.286 38.487 0.301 0.000 1.293 187 N HN 0.247 nan 8.380 nan 0.000 0.524 188 Q N 0.792 120.731 119.800 0.233 0.000 2.030 188 Q HA 0.101 4.441 4.340 0.000 0.000 0.204 188 Q C 1.780 177.867 176.000 0.145 0.000 0.986 188 Q CA 2.348 58.303 55.803 0.254 0.000 0.843 188 Q CB -0.584 28.284 28.738 0.216 0.000 0.904 188 Q HN 0.540 nan 8.270 nan 0.000 0.420 189 A N 0.376 123.179 122.820 -0.029 0.000 2.238 189 A HA -0.007 4.313 4.320 0.000 0.000 0.208 189 A C 2.009 179.671 177.584 0.129 0.000 1.177 189 A CA 0.809 52.799 52.037 -0.079 0.000 0.804 189 A CB -0.605 18.183 19.000 -0.353 0.000 0.823 189 A HN 0.403 nan 8.150 nan 0.000 0.482 190 S N -0.138 115.621 115.700 0.098 0.000 2.400 190 S HA -0.251 4.219 4.470 0.000 0.000 0.232 190 S C 1.720 176.308 174.600 -0.020 0.000 1.025 190 S CA 1.380 59.597 58.200 0.029 0.000 0.993 190 S CB -0.925 62.258 63.200 -0.029 0.000 0.808 190 S HN 0.713 nan 8.310 nan 0.000 0.478 191 H N 0.066 119.171 119.070 0.059 0.000 2.456 191 H HA -0.026 4.530 4.556 0.000 0.000 0.296 191 H C 1.595 176.817 175.328 -0.176 0.000 1.079 191 H CA 1.731 57.724 56.048 -0.092 0.000 1.322 191 H CB -0.322 29.327 29.762 -0.189 0.000 1.388 191 H HN 0.632 nan 8.280 nan 0.000 0.538 192 Y N -0.275 120.087 120.300 0.104 0.000 2.314 192 Y HA -0.091 4.459 4.550 0.000 0.000 0.294 192 Y C 2.742 178.693 175.900 0.085 0.000 1.119 192 Y CA 0.242 58.380 58.100 0.063 0.000 1.179 192 Y CB -0.267 38.161 38.460 -0.054 0.000 1.025 192 Y HN -0.120 nan 8.280 nan 0.000 0.541 193 V N 0.496 120.545 119.914 0.225 0.000 2.332 193 V HA -0.351 3.770 4.120 0.000 0.000 0.248 193 V C 1.954 178.143 176.094 0.158 0.000 1.055 193 V CA 2.318 64.728 62.300 0.183 0.000 1.038 193 V CB -0.690 31.232 31.823 0.164 0.000 0.651 193 V HN 0.384 nan 8.190 nan 0.000 0.450 194 D N 0.081 120.554 120.400 0.122 0.000 2.149 194 D HA -0.211 4.430 4.640 0.000 0.000 0.194 194 D C 1.991 178.434 176.300 0.237 0.000 1.001 194 D CA 1.453 55.529 54.000 0.126 0.000 0.849 194 D CB -0.222 40.606 40.800 0.047 0.000 0.939 194 D HN 0.410 nan 8.370 nan 0.000 0.449 195 L N -0.135 121.240 121.223 0.252 0.000 2.129 195 L HA -0.208 4.132 4.340 0.000 0.000 0.212 195 L C 2.526 179.583 176.870 0.313 0.000 1.087 195 L CA 0.719 55.753 54.840 0.324 0.000 0.757 195 L CB -0.612 41.601 42.059 0.257 0.000 0.896 195 L HN 0.275 nan 8.230 nan 0.000 0.434 196 L N -0.470 120.941 121.223 0.314 0.000 2.017 196 L HA -0.228 4.112 4.340 0.000 0.000 0.208 196 L C 2.470 179.633 176.870 0.489 0.000 1.073 196 L CA 1.693 56.797 54.840 0.440 0.000 0.745 196 L CB -0.565 41.683 42.059 0.315 0.000 0.894 196 L HN 0.399 nan 8.230 nan 0.000 0.432 197 D N -0.863 119.740 120.400 0.340 0.000 2.201 197 D HA -0.189 4.451 4.640 0.000 0.000 0.209 197 D C 2.068 178.539 176.300 0.285 0.000 0.961 197 D CA 0.413 54.597 54.000 0.307 0.000 0.861 197 D CB 0.015 40.932 40.800 0.195 0.000 0.997 197 D HN 0.307 nan 8.370 nan 0.000 0.486 198 W N 1.910 123.284 121.300 0.122 0.000 2.333 198 W HA -0.126 4.534 4.660 0.000 0.000 0.316 198 W C 2.146 178.711 176.519 0.078 0.000 1.215 198 W CA 1.419 58.818 57.345 0.090 0.000 1.278 198 W CB -0.663 28.843 29.460 0.076 0.000 1.154 198 W HN -0.040 nan 8.180 nan 0.000 0.486 199 L N -0.651 120.492 121.223 -0.134 0.000 2.162 199 L HA -0.107 4.233 4.340 0.000 0.000 0.205 199 L C 1.943 178.655 176.870 -0.263 0.000 1.086 199 L CA 0.951 55.563 54.840 -0.380 0.000 0.778 199 L CB -0.719 41.206 42.059 -0.223 0.000 0.928 199 L HN -0.144 nan 8.230 nan 0.000 0.446 200 V N -1.268 118.564 119.914 -0.136 0.000 3.431 200 V HA 0.386 4.506 4.120 0.000 0.000 0.253 200 V C 0.869 176.923 176.094 -0.067 0.000 1.184 200 V CA 0.604 62.742 62.300 -0.271 0.000 1.104 200 V CB 0.090 31.495 31.823 -0.697 0.000 0.799 200 V HN 0.588 nan 8.190 nan 0.000 0.462 201 G N 1.010 109.882 108.800 0.120 0.000 2.422 201 G HA2 -0.027 3.933 3.960 0.000 0.000 0.607 201 G HA3 -0.027 3.933 3.960 0.000 0.000 0.607 201 G C -3.280 171.814 174.900 0.324 0.000 1.270 201 G CA -0.601 44.611 45.100 0.187 0.000 0.992 201 G HN 0.110 nan 8.290 nan 0.000 0.499 202 P HA 0.473 nan 4.420 nan 0.000 0.281 202 P C 0.276 177.585 177.300 0.015 0.000 1.252 202 P CA -0.305 62.859 63.100 0.107 0.000 0.778 202 P CB 1.302 33.030 31.700 0.048 0.000 0.895 203 V N 3.657 123.454 119.914 -0.195 0.000 2.637 203 V HA -0.011 4.109 4.120 0.000 0.000 0.296 203 V C 1.889 177.823 176.094 -0.266 0.000 1.046 203 V CA 0.422 62.439 62.300 -0.471 0.000 1.066 203 V CB 0.491 31.983 31.823 -0.551 0.000 0.968 203 V HN 0.702 nan 8.190 nan 0.000 0.483 204 E N 2.648 122.698 120.200 -0.249 0.000 2.140 204 E HA 0.017 4.367 4.350 0.000 0.000 0.191 204 E C 0.642 177.144 176.600 -0.163 0.000 0.973 204 E CA 1.019 57.326 56.400 -0.155 0.000 0.829 204 E CB 0.617 30.257 29.700 -0.101 0.000 0.781 204 E HN 0.862 nan 8.360 nan 0.000 0.466 205 S N -0.607 114.974 115.700 -0.197 0.000 2.567 205 S HA 0.478 4.948 4.470 0.000 0.000 0.270 205 S C -0.764 173.722 174.600 -0.190 0.000 1.152 205 S CA -0.475 57.623 58.200 -0.170 0.000 0.835 205 S CB 1.628 64.761 63.200 -0.111 0.000 1.115 205 S HN 0.195 nan 8.310 nan 0.000 0.459 206 V N -0.274 119.539 119.914 -0.168 0.000 3.040 206 V HA 0.899 5.019 4.120 0.000 0.000 0.312 206 V C -1.729 174.317 176.094 -0.081 0.000 1.115 206 V CA -0.874 61.335 62.300 -0.151 0.000 0.998 206 V CB 1.666 33.367 31.823 -0.204 0.000 1.042 206 V HN 1.198 nan 8.190 nan 0.000 0.433 207 Y N 2.260 122.455 120.300 -0.174 0.000 2.406 207 Y HA 0.860 5.410 4.550 0.000 0.000 0.340 207 Y C -0.133 175.636 175.900 -0.218 0.000 0.975 207 Y CA 0.099 58.077 58.100 -0.203 0.000 1.056 207 Y CB 1.772 40.111 38.460 -0.202 0.000 1.210 207 Y HN 1.251 nan 8.280 nan 0.000 0.448 208 A N 4.532 127.011 122.820 -0.569 0.000 2.413 208 A HA 0.781 5.101 4.320 0.000 0.000 0.307 208 A C -2.379 174.945 177.584 -0.433 0.000 1.087 208 A CA -0.560 51.281 52.037 -0.327 0.000 0.750 208 A CB 1.012 19.828 19.000 -0.306 0.000 1.296 208 A HN 0.686 nan 8.150 nan 0.000 0.423 209 Y N 0.283 120.588 120.300 0.007 0.000 2.409 209 Y HA 0.672 5.222 4.550 0.000 0.000 0.343 209 Y C 0.743 176.680 175.900 0.061 0.000 0.973 209 Y CA 0.016 58.142 58.100 0.043 0.000 1.064 209 Y CB 2.622 41.152 38.460 0.116 0.000 1.207 209 Y HN 0.882 nan 8.280 nan 0.000 0.452 210 T N -0.245 114.439 114.554 0.218 0.000 2.868 210 T HA 0.984 5.334 4.350 0.000 0.000 0.306 210 T C -1.039 173.747 174.700 0.144 0.000 1.224 210 T CA -0.670 61.545 62.100 0.192 0.000 1.012 210 T CB 1.970 70.935 68.868 0.162 0.000 1.221 210 T HN 1.075 nan 8.240 nan 0.000 0.499 211 A N 0.708 123.602 122.820 0.123 0.000 2.586 211 A HA 0.747 5.067 4.320 0.000 0.000 0.290 211 A C -0.653 176.957 177.584 0.044 0.000 1.086 211 A CA -0.997 51.087 52.037 0.078 0.000 0.665 211 A CB 1.046 20.082 19.000 0.061 0.000 1.279 211 A HN 0.979 nan 8.150 nan 0.000 0.423 212 T N 2.388 116.950 114.554 0.014 0.000 2.929 212 T HA 0.408 4.758 4.350 0.000 0.000 0.331 212 T C 1.001 175.693 174.700 -0.012 0.000 1.120 212 T CA -0.204 61.880 62.100 -0.026 0.000 0.973 212 T CB -0.131 68.697 68.868 -0.067 0.000 1.036 212 T HN 0.457 nan 8.240 nan 0.000 0.502 213 L N 0.817 122.039 121.223 -0.003 0.000 2.270 213 L HA 0.202 4.542 4.340 0.000 0.000 0.210 213 L C 2.210 179.077 176.870 -0.005 0.000 1.104 213 L CA 0.689 55.528 54.840 -0.001 0.000 0.804 213 L CB -0.214 41.847 42.059 0.004 0.000 0.937 213 L HN 0.706 nan 8.230 nan 0.000 0.450 214 A N -1.778 121.037 122.820 -0.008 0.000 1.780 214 A HA 0.234 4.554 4.320 0.000 0.000 0.208 214 A C 0.715 178.291 177.584 -0.013 0.000 1.761 214 A CA -0.380 51.656 52.037 -0.001 0.000 1.183 214 A CB 0.373 19.385 19.000 0.019 0.000 1.162 214 A HN -0.017 nan 8.150 nan 0.000 0.472 215 R N 0.924 121.403 120.500 -0.036 0.000 2.694 215 R HA 0.236 4.576 4.340 0.000 0.000 0.268 215 R C -0.442 175.785 176.300 -0.122 0.000 1.061 215 R CA -0.119 55.934 56.100 -0.077 0.000 1.133 215 R CB 0.037 30.230 30.300 -0.179 0.000 1.020 215 R HN 0.290 nan 8.270 nan 0.000 0.475 216 R N 2.807 123.246 120.500 -0.100 0.000 2.870 216 R HA 0.264 4.604 4.340 0.000 0.000 0.254 216 R C 0.063 176.264 176.300 -0.164 0.000 1.392 216 R CA 0.001 56.044 56.100 -0.096 0.000 1.322 216 R CB -0.310 29.965 30.300 -0.040 0.000 1.205 216 R HN 0.514 nan 8.270 nan 0.000 0.597 217 I N -3.001 117.423 120.570 -0.244 0.000 3.264 217 I HA 0.386 4.556 4.170 0.000 0.000 0.315 217 I C 0.567 176.511 176.117 -0.287 0.000 1.154 217 I CA -1.083 60.026 61.300 -0.319 0.000 0.962 217 I CB 1.976 39.635 38.000 -0.568 0.000 1.265 217 I HN 0.136 nan 8.210 nan 0.000 0.463 218 E N 1.490 121.478 120.200 -0.354 0.000 2.021 218 E HA 0.074 4.424 4.350 0.000 0.000 0.189 218 E C 1.089 177.205 176.600 -0.807 0.000 0.980 218 E CA 1.049 57.163 56.400 -0.477 0.000 0.803 218 E CB -0.006 29.347 29.700 -0.579 0.000 0.766 218 E HN 0.731 nan 8.360 nan 0.000 0.449 219 A N 2.174 124.339 122.820 -1.091 0.000 2.275 219 A HA 0.088 4.408 4.320 0.000 0.000 0.282 219 A C 0.416 177.683 177.584 -0.529 0.000 1.275 219 A CA -0.519 50.721 52.037 -1.328 0.000 0.842 219 A CB 0.145 18.487 19.000 -1.096 0.000 1.280 219 A HN 0.153 nan 8.150 nan 0.000 0.508 220 E N -0.365 119.669 120.200 -0.277 0.000 2.349 220 E HA 0.164 4.514 4.350 0.000 0.000 0.262 220 E C -1.004 175.583 176.600 -0.022 0.000 1.088 220 E CA 0.216 56.586 56.400 -0.050 0.000 0.899 220 E CB 0.868 30.633 29.700 0.108 0.000 1.044 220 E HN 0.593 nan 8.360 nan 0.000 0.420 221 D N -0.111 120.291 120.400 0.004 0.000 2.441 221 D HA 0.134 4.774 4.640 0.000 0.000 0.210 221 D C -0.416 175.924 176.300 0.067 0.000 1.102 221 D CA -0.112 53.908 54.000 0.034 0.000 0.840 221 D CB 0.513 41.316 40.800 0.005 0.000 0.990 221 D HN 0.318 nan 8.370 nan 0.000 0.505 222 T N -1.051 113.558 114.554 0.092 0.000 2.932 222 T HA 0.730 5.080 4.350 0.000 0.000 0.318 222 T C -0.554 174.266 174.700 0.200 0.000 1.265 222 T CA -0.517 61.645 62.100 0.103 0.000 1.036 222 T CB 2.107 71.014 68.868 0.065 0.000 1.209 222 T HN 0.287 nan 8.240 nan 0.000 0.484 223 G N 0.489 109.446 108.800 0.262 0.000 2.556 223 G HA2 0.554 4.514 3.960 0.000 0.000 0.294 223 G HA3 0.554 4.514 3.960 0.000 0.000 0.294 223 G C -2.071 173.096 174.900 0.446 0.000 1.516 223 G CA -0.496 44.860 45.100 0.427 0.000 0.824 223 G HN 0.731 nan 8.290 nan 0.000 0.535 224 V N 0.024 120.181 119.914 0.404 0.000 2.769 224 V HA 0.883 5.003 4.120 0.000 0.000 0.312 224 V C 0.284 176.567 176.094 0.314 0.000 1.061 224 V CA -0.405 62.120 62.300 0.376 0.000 0.931 224 V CB 1.798 33.804 31.823 0.304 0.000 1.010 224 V HN 1.570 nan 8.190 nan 0.000 0.433 225 A N 2.707 125.688 122.820 0.268 0.000 2.330 225 A HA 0.915 5.235 4.320 0.000 0.000 0.313 225 A C -0.083 177.566 177.584 0.108 0.000 1.124 225 A CA -0.307 51.798 52.037 0.113 0.000 0.774 225 A CB 1.317 20.319 19.000 0.003 0.000 1.198 225 A HN 1.328 nan 8.150 nan 0.000 0.465 226 A N 2.234 125.110 122.820 0.093 0.000 2.316 226 A HA 0.776 5.096 4.320 0.000 0.000 0.284 226 A C -0.441 177.131 177.584 -0.020 0.000 1.115 226 A CA -0.236 51.840 52.037 0.064 0.000 0.812 226 A CB 0.202 19.247 19.000 0.074 0.000 1.064 226 A HN 0.917 nan 8.150 nan 0.000 0.489 227 L N 0.933 122.120 121.223 -0.060 0.000 2.388 227 L HA 0.724 5.064 4.340 0.000 0.000 0.264 227 L C -0.047 176.717 176.870 -0.177 0.000 0.998 227 L CA -0.629 54.065 54.840 -0.244 0.000 0.817 227 L CB 2.187 43.939 42.059 -0.512 0.000 1.338 227 L HN 0.862 nan 8.230 nan 0.000 0.414 228 R N 1.415 121.766 120.500 -0.248 0.000 2.532 228 R HA 0.427 4.767 4.340 0.000 0.000 0.297 228 R C -1.527 174.658 176.300 -0.191 0.000 0.984 228 R CA -0.431 55.618 56.100 -0.085 0.000 0.884 228 R CB 1.571 31.851 30.300 -0.034 0.000 1.182 228 R HN 0.546 nan 8.270 nan 0.000 0.442 229 W N 3.900 125.140 121.300 -0.101 0.000 2.283 229 W HA 0.261 4.921 4.660 0.000 0.000 0.341 229 W C 1.168 177.530 176.519 -0.263 0.000 1.206 229 W CA -0.446 56.751 57.345 -0.247 0.000 1.294 229 W CB 1.251 30.442 29.460 -0.449 0.000 1.154 229 W HN 0.706 nan 8.180 nan 0.000 0.613 230 R N -0.144 120.309 120.500 -0.078 0.000 2.096 230 R HA -0.210 4.130 4.340 0.000 0.000 0.235 230 R C 1.904 178.206 176.300 0.003 0.000 1.127 230 R CA 2.057 58.129 56.100 -0.048 0.000 0.968 230 R CB -0.250 30.031 30.300 -0.031 0.000 0.861 230 R HN 0.496 nan 8.270 nan 0.000 0.440 231 H N -2.443 116.708 119.070 0.136 0.000 2.556 231 H HA 0.258 4.814 4.556 0.000 0.000 0.268 231 H C 1.129 176.512 175.328 0.093 0.000 0.996 231 H CA 0.656 56.753 56.048 0.082 0.000 1.157 231 H CB 0.131 29.912 29.762 0.031 0.000 1.355 231 H HN 0.343 nan 8.280 nan 0.000 0.597 232 G N -0.769 108.189 108.800 0.263 0.000 2.278 232 G HA2 -0.208 3.752 3.960 0.000 0.000 0.210 232 G HA3 -0.208 3.752 3.960 0.000 0.000 0.210 232 G C 0.732 175.808 174.900 0.293 0.000 1.000 232 G CA -0.113 45.130 45.100 0.240 0.000 0.635 232 G HN 0.866 nan 8.290 nan 0.000 0.495 233 A N 0.397 123.464 122.820 0.411 0.000 2.492 233 A HA 0.708 5.028 4.320 0.000 0.000 0.236 233 A C 0.400 178.252 177.584 0.446 0.000 1.078 233 A CA 1.110 53.347 52.037 0.335 0.000 0.773 233 A CB 0.213 19.308 19.000 0.160 0.000 1.023 233 A HN 0.726 nan 8.150 nan 0.000 0.504 234 M N 0.069 119.888 119.600 0.366 0.000 2.619 234 M HA 0.647 5.127 4.480 0.000 0.000 0.297 234 M C 0.181 176.717 176.300 0.393 0.000 1.229 234 M CA 0.030 55.542 55.300 0.354 0.000 0.860 234 M CB 2.950 35.664 32.600 0.190 0.000 1.741 234 M HN 1.010 nan 8.290 nan 0.000 0.462 235 G N 0.103 109.128 108.800 0.375 0.000 2.550 235 G HA2 0.716 4.676 3.960 0.000 0.000 0.293 235 G HA3 0.716 4.676 3.960 0.000 0.000 0.293 235 G C -1.959 173.064 174.900 0.206 0.000 1.402 235 G CA -0.584 44.723 45.100 0.345 0.000 0.784 235 G HN 0.811 nan 8.290 nan 0.000 0.482 236 S N -1.407 114.405 115.700 0.186 0.000 2.569 236 S HA 0.795 5.265 4.470 0.000 0.000 0.280 236 S C -1.087 173.607 174.600 0.155 0.000 1.111 236 S CA -0.760 57.531 58.200 0.150 0.000 0.887 236 S CB 2.048 65.332 63.200 0.141 0.000 1.095 236 S HN 1.260 nan 8.310 nan 0.000 0.476 237 I N 1.712 122.381 120.570 0.166 0.000 2.436 237 I HA 0.516 4.686 4.170 0.000 0.000 0.289 237 I C -1.615 174.607 176.117 0.174 0.000 1.010 237 I CA -0.700 60.693 61.300 0.154 0.000 1.098 237 I CB 1.363 39.484 38.000 0.201 0.000 1.266 237 I HN 0.719 nan 8.210 nan 0.000 0.434 238 N N 7.089 125.832 118.700 0.072 0.000 2.448 238 N HA 0.446 5.186 4.740 0.000 0.000 0.279 238 N C -1.504 174.074 175.510 0.112 0.000 1.025 238 N CA -0.338 52.813 53.050 0.168 0.000 0.898 238 N CB 2.651 41.298 38.487 0.267 0.000 1.303 238 N HN 0.240 nan 8.380 nan 0.000 0.495 239 V N 1.121 121.071 119.914 0.059 0.000 2.577 239 V HA 0.570 4.690 4.120 0.000 0.000 0.303 239 V C -0.033 176.056 176.094 -0.009 0.000 1.042 239 V CA -0.469 61.746 62.300 -0.141 0.000 0.872 239 V CB 2.038 33.472 31.823 -0.649 0.000 0.998 239 V HN 0.664 nan 8.190 nan 0.000 0.423 240 T N 4.716 119.302 114.554 0.054 0.000 2.923 240 T HA 0.481 4.831 4.350 0.000 0.000 0.311 240 T C -0.093 174.642 174.700 0.059 0.000 1.183 240 T CA -0.516 61.603 62.100 0.033 0.000 1.020 240 T CB 1.584 70.453 68.868 0.001 0.000 1.165 240 T HN 0.398 nan 8.240 nan 0.000 0.482 241 M N 3.886 123.531 119.600 0.075 0.000 2.419 241 M HA 0.394 4.874 4.480 0.000 0.000 0.252 241 M C 0.468 176.831 176.300 0.105 0.000 1.143 241 M CA 0.298 55.667 55.300 0.116 0.000 0.985 241 M CB -0.627 32.065 32.600 0.153 0.000 1.489 241 M HN 0.540 nan 8.290 nan 0.000 0.484 242 L N -0.417 120.852 121.223 0.078 0.000 2.965 242 L HA 0.219 4.559 4.340 0.000 0.000 0.254 242 L C 0.098 177.007 176.870 0.064 0.000 1.220 242 L CA -0.165 54.716 54.840 0.068 0.000 1.023 242 L CB -0.253 41.834 42.059 0.047 0.000 1.355 242 L HN -0.027 nan 8.230 nan 0.000 0.545 243 T N 0.082 114.678 114.554 0.070 0.000 2.814 243 T HA 0.059 4.409 4.350 0.000 0.000 0.297 243 T C -0.405 174.342 174.700 0.078 0.000 0.956 243 T CA 0.095 62.236 62.100 0.068 0.000 1.123 243 T CB 0.417 69.344 68.868 0.097 0.000 0.902 243 T HN 0.062 nan 8.240 nan 0.000 0.528 244 Y N 7.258 127.559 120.300 0.003 0.000 2.402 244 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 244 Y C -1.352 174.555 175.900 0.011 0.000 1.076 244 Y CA -1.839 56.264 58.100 0.005 0.000 1.299 244 Y CB 1.024 39.482 38.460 -0.004 0.000 1.197 244 Y HN 0.449 nan 8.280 nan 0.000 0.517 245 P HA 0.075 nan 4.420 nan 0.000 0.277 245 P C -1.335 175.775 177.300 -0.315 0.000 1.260 245 P CA 0.292 62.917 63.100 -0.792 0.000 0.878 245 P CB 1.033 32.135 31.700 -0.998 0.000 1.319 246 Q N -0.679 118.989 119.800 -0.219 0.000 2.534 246 Q HA 0.343 4.683 4.340 0.000 0.000 0.290 246 Q C -1.174 174.787 176.000 -0.065 0.000 0.991 246 Q CA -0.884 54.840 55.803 -0.132 0.000 0.783 246 Q CB 0.349 29.003 28.738 -0.141 0.000 1.470 246 Q HN -0.331 nan 8.270 nan 0.000 0.406 247 N N 0.460 119.113 118.700 -0.078 0.000 2.181 247 N HA -0.069 4.671 4.740 0.000 0.000 0.251 247 N C -0.144 175.405 175.510 0.065 0.000 1.234 247 N CA 0.469 53.508 53.050 -0.018 0.000 0.835 247 N CB 0.501 38.822 38.487 -0.276 0.000 1.082 247 N HN 0.670 nan 8.380 nan 0.000 0.460 248 L N 0.948 122.294 121.223 0.205 0.000 2.666 248 L HA 0.380 4.720 4.340 0.000 0.000 0.184 248 L C 0.336 177.323 176.870 0.196 0.000 1.092 248 L CA 0.796 55.744 54.840 0.181 0.000 0.857 248 L CB 0.052 42.236 42.059 0.209 0.000 1.281 248 L HN 0.702 nan 8.230 nan 0.000 0.489 249 E N -1.320 119.024 120.200 0.239 0.000 2.393 249 E HA 0.573 4.923 4.350 0.000 0.000 0.273 249 E C -1.225 175.401 176.600 0.044 0.000 0.918 249 E CA -0.699 55.757 56.400 0.092 0.000 0.773 249 E CB 1.927 31.603 29.700 -0.040 0.000 1.275 249 E HN 0.162 nan 8.360 nan 0.000 0.451 250 G N 1.753 110.566 108.800 0.021 0.000 3.025 250 G HA2 0.386 4.346 3.960 0.000 0.000 0.305 250 G HA3 0.386 4.346 3.960 0.000 0.000 0.305 250 G C -1.140 173.789 174.900 0.049 0.000 1.568 250 G CA -0.107 44.973 45.100 -0.034 0.000 0.916 250 G HN 0.459 nan 8.290 nan 0.000 0.502 251 S N 0.851 116.500 115.700 -0.085 0.000 2.599 251 S HA 0.873 5.343 4.470 0.000 0.000 0.287 251 S C -0.811 173.813 174.600 0.039 0.000 1.105 251 S CA -0.941 57.265 58.200 0.010 0.000 0.899 251 S CB 2.581 65.757 63.200 -0.041 0.000 1.100 251 S HN 0.996 nan 8.310 nan 0.000 0.482 252 I N 1.012 121.629 120.570 0.079 0.000 2.656 252 I HA 0.577 4.747 4.170 0.000 0.000 0.292 252 I C -1.637 174.506 176.117 0.044 0.000 1.144 252 I CA -0.170 61.172 61.300 0.069 0.000 1.038 252 I CB 2.171 40.237 38.000 0.110 0.000 1.244 252 I HN 0.823 nan 8.210 nan 0.000 0.420 253 T N 7.893 122.456 114.554 0.015 0.000 2.824 253 T HA 0.631 4.981 4.350 0.000 0.000 0.282 253 T C -0.563 174.101 174.700 -0.061 0.000 0.993 253 T CA -0.337 61.760 62.100 -0.004 0.000 0.967 253 T CB 1.389 70.262 68.868 0.008 0.000 0.960 253 T HN 0.341 nan 8.240 nan 0.000 0.441 254 I N 3.747 124.248 120.570 -0.115 0.000 2.499 254 I HA 0.460 4.630 4.170 0.000 0.000 0.288 254 I C -1.049 174.946 176.117 -0.203 0.000 1.048 254 I CA -0.883 60.257 61.300 -0.266 0.000 1.062 254 I CB 1.815 39.492 38.000 -0.539 0.000 1.238 254 I HN 0.344 nan 8.210 nan 0.000 0.426 255 L N 5.948 127.074 121.223 -0.162 0.000 2.372 255 L HA 0.746 5.087 4.340 0.000 0.000 0.274 255 L C 0.261 177.090 176.870 -0.068 0.000 0.988 255 L CA -0.378 54.438 54.840 -0.041 0.000 0.833 255 L CB 1.726 43.803 42.059 0.029 0.000 1.236 255 L HN 0.690 nan 8.230 nan 0.000 0.410 256 G N 0.428 109.197 108.800 -0.052 0.000 2.735 256 G HA2 0.254 4.214 3.960 0.000 0.000 0.301 256 G HA3 0.254 4.214 3.960 0.000 0.000 0.301 256 G C 0.343 175.107 174.900 -0.226 0.000 1.279 256 G CA -0.324 44.602 45.100 -0.289 0.000 1.019 256 G HN 0.687 nan 8.290 nan 0.000 0.497 257 E N -0.424 119.486 120.200 -0.483 0.000 2.273 257 E HA -0.175 4.175 4.350 0.000 0.000 0.198 257 E C 0.893 177.489 176.600 -0.007 0.000 1.002 257 E CA 1.424 57.786 56.400 -0.063 0.000 0.828 257 E CB -0.030 29.605 29.700 -0.109 0.000 0.747 257 E HN 0.511 nan 8.360 nan 0.000 0.491 258 K N -1.658 118.705 120.400 -0.063 0.000 2.972 258 K HA 0.342 4.662 4.320 0.000 0.000 0.187 258 K C -0.280 176.209 176.600 -0.185 0.000 1.122 258 K CA -0.012 56.232 56.287 -0.072 0.000 1.080 258 K CB 1.027 33.503 32.500 -0.040 0.000 0.720 258 K HN 0.064 nan 8.250 nan 0.000 0.429 259 G N 0.234 108.873 108.800 -0.269 0.000 2.667 259 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 259 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 259 G C -1.610 173.041 174.900 -0.415 0.000 1.467 259 G CA -0.422 44.228 45.100 -0.750 0.000 0.852 259 G HN -0.057 nan 8.290 nan 0.000 0.521 260 T N 0.455 114.617 114.554 -0.653 0.000 3.170 260 T HA 0.558 4.908 4.350 0.000 0.000 0.315 260 T C -0.842 173.676 174.700 -0.305 0.000 0.967 260 T CA -0.333 61.605 62.100 -0.269 0.000 1.024 260 T CB 1.501 70.250 68.868 -0.198 0.000 1.018 260 T HN 0.604 nan 8.240 nan 0.000 0.449 261 V N 3.281 123.151 119.914 -0.074 0.000 2.735 261 V HA 0.740 4.860 4.120 0.000 0.000 0.310 261 V C -0.286 175.844 176.094 0.059 0.000 1.061 261 V CA -1.027 61.264 62.300 -0.015 0.000 0.913 261 V CB 2.400 34.255 31.823 0.053 0.000 1.005 261 V HN 0.761 nan 8.190 nan 0.000 0.428 262 R N 2.526 123.098 120.500 0.120 0.000 2.515 262 R HA 0.702 5.042 4.340 0.000 0.000 0.291 262 R C -2.083 174.309 176.300 0.153 0.000 1.046 262 R CA -0.375 55.789 56.100 0.107 0.000 0.914 262 R CB 2.031 32.377 30.300 0.075 0.000 1.191 262 R HN 0.541 nan 8.270 nan 0.000 0.435 263 V N 4.225 124.228 119.914 0.148 0.000 2.347 263 V HA 0.672 4.792 4.120 0.000 0.000 0.280 263 V C 0.667 176.836 176.094 0.126 0.000 1.021 263 V CA -0.280 62.115 62.300 0.158 0.000 0.847 263 V CB 1.016 32.947 31.823 0.180 0.000 0.990 263 V HN 0.952 nan 8.190 nan 0.000 0.444 264 G N 2.371 111.238 108.800 0.111 0.000 3.212 264 G HA2 0.915 4.875 3.960 0.000 0.000 0.188 264 G HA3 0.915 4.875 3.960 0.000 0.000 0.188 264 G C 0.063 175.024 174.900 0.102 0.000 1.254 264 G CA -0.268 44.887 45.100 0.092 0.000 0.957 264 G HN 1.500 nan 8.290 nan 0.000 0.596 265 G N -2.503 106.351 108.800 0.089 0.000 2.483 265 G HA2 0.199 4.159 3.960 0.000 0.000 0.521 265 G HA3 0.199 4.159 3.960 0.000 0.000 0.521 265 G C 0.856 175.822 174.900 0.110 0.000 1.278 265 G CA 0.562 45.716 45.100 0.090 0.000 0.965 265 G HN 1.914 nan 8.290 nan 0.000 0.504 266 V N -3.108 116.870 119.914 0.106 0.000 3.217 266 V HA 0.552 4.672 4.120 0.000 0.000 0.264 266 V C 1.477 177.741 176.094 0.282 0.000 1.135 266 V CA 2.143 64.532 62.300 0.149 0.000 1.142 266 V CB 0.018 31.858 31.823 0.029 0.000 0.754 266 V HN 2.553 nan 8.190 nan 0.000 0.484 267 A N 0.038 123.008 122.820 0.249 0.000 3.368 267 A HA 0.584 4.904 4.320 0.000 0.000 0.211 267 A C 0.543 178.288 177.584 0.268 0.000 1.004 267 A CA 0.273 52.516 52.037 0.344 0.000 1.059 267 A CB 0.047 19.187 19.000 0.234 0.000 1.298 267 A HN 1.519 nan 8.150 nan 0.000 0.613 268 V N -0.927 119.147 119.914 0.266 0.000 4.614 268 V HA -0.328 3.792 4.120 0.000 0.000 0.246 268 V C 0.649 176.835 176.094 0.153 0.000 0.564 268 V CA 1.838 64.268 62.300 0.216 0.000 0.790 268 V CB -2.925 29.037 31.823 0.231 0.000 0.747 268 V HN 1.072 nan 8.190 nan 0.000 1.119 269 N N -0.203 118.574 118.700 0.129 0.000 2.171 269 N HA 0.124 4.864 4.740 0.000 0.000 0.212 269 N C 0.563 176.119 175.510 0.076 0.000 1.184 269 N CA 0.206 53.311 53.050 0.091 0.000 0.888 269 N CB 0.966 39.499 38.487 0.076 0.000 1.038 269 N HN 0.843 nan 8.380 nan 0.000 0.517 270 R N 0.792 121.344 120.500 0.087 0.000 2.502 270 R HA 0.411 4.751 4.340 0.000 0.000 0.298 270 R C -1.340 175.015 176.300 0.093 0.000 1.018 270 R CA -0.534 55.610 56.100 0.073 0.000 0.899 270 R CB 1.154 31.491 30.300 0.062 0.000 1.181 270 R HN -0.062 nan 8.270 nan 0.000 0.444 271 I N 4.391 125.015 120.570 0.089 0.000 2.452 271 I HA 0.030 4.200 4.170 0.000 0.000 0.287 271 I C 0.337 176.528 176.117 0.123 0.000 1.079 271 I CA 0.441 61.821 61.300 0.133 0.000 1.387 271 I CB 1.099 39.170 38.000 0.118 0.000 1.404 271 I HN 0.651 nan 8.210 nan 0.000 0.522 272 D N 4.414 124.899 120.400 0.142 0.000 2.474 272 D HA 0.164 4.804 4.640 0.000 0.000 0.213 272 D C -0.108 176.264 176.300 0.121 0.000 1.120 272 D CA 0.367 54.434 54.000 0.111 0.000 0.836 272 D CB 0.704 41.557 40.800 0.089 0.000 1.019 272 D HN 0.432 nan 8.370 nan 0.000 0.507 273 E N -0.177 120.125 120.200 0.169 0.000 2.422 273 E HA 0.258 4.608 4.350 0.000 0.000 0.289 273 E C -2.069 174.680 176.600 0.249 0.000 0.985 273 E CA -0.688 55.803 56.400 0.151 0.000 0.812 273 E CB 1.649 31.395 29.700 0.078 0.000 1.226 273 E HN -0.066 nan 8.360 nan 0.000 0.419 274 W N 6.362 127.664 121.300 0.003 0.000 2.055 274 W HA 0.327 4.987 4.660 0.000 0.000 0.291 274 W C -1.609 174.899 176.519 -0.019 0.000 1.037 274 W CA -0.338 57.029 57.345 0.036 0.000 1.061 274 W CB 0.461 30.007 29.460 0.144 0.000 0.994 274 W HN 0.470 nan 8.180 nan 0.000 0.273 275 K N 4.465 124.606 120.400 -0.432 0.000 2.413 275 K HA 0.633 4.953 4.320 0.000 0.000 0.257 275 K C -1.144 175.005 176.600 -0.751 0.000 0.946 275 K CA -0.543 55.548 56.287 -0.327 0.000 0.823 275 K CB 2.150 34.521 32.500 -0.214 0.000 1.109 275 K HN 0.049 nan 8.250 nan 0.000 0.427 276 F N -0.381 119.457 119.950 -0.186 0.000 2.603 276 F HA 0.366 4.893 4.527 0.000 0.000 0.317 276 F C 0.912 176.640 175.800 -0.120 0.000 1.066 276 F CA -1.181 56.683 58.000 -0.227 0.000 0.941 276 F CB 1.703 40.517 39.000 -0.309 0.000 1.291 276 F HN 0.561 nan 8.300 nan 0.000 0.472 277 A N 0.441 123.302 122.820 0.068 0.000 2.252 277 A HA 0.178 4.498 4.320 0.000 0.000 0.207 277 A C -0.082 177.524 177.584 0.036 0.000 1.194 277 A CA 0.655 52.712 52.037 0.032 0.000 0.809 277 A CB -0.620 18.384 19.000 0.007 0.000 0.814 277 A HN 0.629 nan 8.150 nan 0.000 0.482 278 E N 0.364 120.596 120.200 0.053 0.000 2.428 278 E HA 0.332 4.682 4.350 0.000 0.000 0.307 278 E C -3.092 173.506 176.600 -0.004 0.000 0.902 278 E CA -1.311 55.096 56.400 0.013 0.000 0.799 278 E CB 1.206 30.894 29.700 -0.019 0.000 1.351 278 E HN 0.185 nan 8.360 nan 0.000 0.392 301 H N 1.267 120.358 119.070 0.035 0.000 2.265 301 H HA -0.067 4.489 4.556 0.000 0.000 0.295 301 H C -0.039 175.441 175.328 0.253 0.000 1.084 301 H CA 2.954 59.068 56.048 0.111 0.000 1.261 301 H CB -0.671 29.082 29.762 -0.015 0.000 1.360 301 H HN 0.400 nan 8.280 nan 0.000 0.487 302 P HA -0.203 nan 4.420 nan 0.000 0.217 302 P C 1.508 178.984 177.300 0.292 0.000 1.162 302 P CA 1.353 64.618 63.100 0.274 0.000 0.901 302 P CB -0.121 31.655 31.700 0.127 0.000 0.793 303 L N -2.494 118.845 121.223 0.192 0.000 2.011 303 L HA -0.284 4.056 4.340 0.000 0.000 0.225 303 L C 2.588 179.559 176.870 0.169 0.000 1.084 303 L CA 2.156 57.087 54.840 0.151 0.000 0.791 303 L CB -1.350 40.769 42.059 0.099 0.000 0.898 303 L HN -0.018 nan 8.230 nan 0.000 0.440 304 Y N -1.412 118.918 120.300 0.049 0.000 2.181 304 Y HA -0.312 4.238 4.550 0.000 0.000 0.288 304 Y C 2.383 178.277 175.900 -0.010 0.000 1.146 304 Y CA 1.513 59.605 58.100 -0.014 0.000 1.164 304 Y CB -0.391 38.009 38.460 -0.099 0.000 0.982 304 Y HN 0.084 nan 8.280 nan 0.000 0.515 305 Y N 0.553 120.882 120.300 0.048 0.000 2.483 305 Y HA -0.232 4.318 4.550 0.000 0.000 0.291 305 Y C 2.188 177.919 175.900 -0.281 0.000 1.143 305 Y CA 1.377 59.395 58.100 -0.136 0.000 1.289 305 Y CB -0.409 38.039 38.460 -0.020 0.000 0.983 305 Y HN 0.320 nan 8.280 nan 0.000 0.556 306 D N 0.356 120.735 120.400 -0.034 0.000 2.120 306 D HA -0.274 4.366 4.640 0.000 0.000 0.191 306 D C 2.064 178.269 176.300 -0.158 0.000 0.994 306 D CA 1.780 55.733 54.000 -0.078 0.000 0.838 306 D CB -0.583 40.251 40.800 0.056 0.000 0.976 306 D HN 0.267 nan 8.370 nan 0.000 0.447 307 N N -0.030 118.561 118.700 -0.181 0.000 2.430 307 N HA -0.135 4.605 4.740 0.000 0.000 0.186 307 N C 1.634 177.008 175.510 -0.228 0.000 1.032 307 N CA 0.712 53.658 53.050 -0.173 0.000 0.893 307 N CB 0.033 38.424 38.487 -0.160 0.000 0.957 307 N HN 0.157 nan 8.380 nan 0.000 0.442 308 V N 0.904 120.564 119.914 -0.424 0.000 2.871 308 V HA -0.067 4.053 4.120 0.000 0.000 0.256 308 V C 2.215 178.083 176.094 -0.376 0.000 1.082 308 V CA 0.822 62.742 62.300 -0.632 0.000 1.105 308 V CB -0.126 31.126 31.823 -0.951 0.000 0.713 308 V HN 0.294 nan 8.190 nan 0.000 0.473 309 I N -0.481 119.959 120.570 -0.217 0.000 2.499 309 I HA -0.026 4.144 4.170 0.000 0.000 0.243 309 I C 2.238 178.306 176.117 -0.082 0.000 1.085 309 I CA 0.528 61.756 61.300 -0.120 0.000 1.422 309 I CB -0.495 37.427 38.000 -0.130 0.000 1.165 309 I HN 0.273 nan 8.210 nan 0.000 0.440 310 N N 1.318 119.974 118.700 -0.073 0.000 2.027 310 N HA -0.309 4.431 4.740 0.000 0.000 0.200 310 N C 1.962 177.461 175.510 -0.018 0.000 1.042 310 N CA 1.908 54.936 53.050 -0.036 0.000 0.871 310 N CB -1.369 37.101 38.487 -0.028 0.000 1.063 310 N HN 0.427 nan 8.380 nan 0.000 0.438 311 C N 1.222 120.520 119.300 -0.002 0.000 2.369 311 C HA -0.148 4.312 4.460 0.000 0.000 0.273 311 C C 2.599 177.609 174.990 0.033 0.000 1.172 311 C CA 0.770 59.819 59.018 0.051 0.000 1.791 311 C CB -1.332 26.524 27.740 0.194 0.000 2.086 311 C HN 0.466 nan 8.230 nan 0.000 0.459 312 L N -0.578 120.647 121.223 0.004 0.000 2.478 312 L HA 0.068 4.408 4.340 0.000 0.000 0.223 312 L C 1.556 178.405 176.870 -0.035 0.000 1.140 312 L CA 0.786 55.603 54.840 -0.037 0.000 0.842 312 L CB -0.330 41.686 42.059 -0.071 0.000 0.953 312 L HN 0.356 nan 8.230 nan 0.000 0.452 313 R N -0.356 120.129 120.500 -0.025 0.000 3.585 313 R HA 0.218 4.558 4.340 0.000 0.000 0.324 313 R C 1.131 177.427 176.300 -0.007 0.000 1.372 313 R CA 0.284 56.374 56.100 -0.016 0.000 1.291 313 R CB 0.180 30.469 30.300 -0.018 0.000 1.470 313 R HN 0.172 nan 8.270 nan 0.000 0.633 314 G N 0.804 109.602 108.800 -0.003 0.000 2.320 314 G HA2 -0.392 3.568 3.960 0.000 0.000 0.291 314 G HA3 -0.392 3.568 3.960 0.000 0.000 0.291 314 G C 0.560 175.461 174.900 0.001 0.000 0.994 314 G CA 1.165 46.266 45.100 0.001 0.000 0.760 314 G HN 0.410 nan 8.290 nan 0.000 0.514 315 D N -0.654 119.746 120.400 -0.001 0.000 2.084 315 D HA 0.076 4.716 4.640 0.000 0.000 0.199 315 D C 1.790 178.092 176.300 0.003 0.000 0.981 315 D CA 1.540 55.541 54.000 0.000 0.000 0.841 315 D CB -0.037 40.761 40.800 -0.003 0.000 0.997 315 D HN 0.488 nan 8.370 nan 0.000 0.454 316 C N -0.384 118.919 119.300 0.005 0.000 3.157 316 C HA 0.514 4.974 4.460 0.000 0.000 0.368 316 C C 0.199 175.193 174.990 0.007 0.000 1.623 316 C CA -0.942 58.080 59.018 0.007 0.000 1.530 316 C CB 1.498 29.243 27.740 0.008 0.000 2.152 316 C HN 0.096 nan 8.230 nan 0.000 0.456 317 E N 1.266 121.470 120.200 0.007 0.000 2.374 317 E HA 0.370 4.720 4.350 0.000 0.000 0.260 317 E C -2.415 174.189 176.600 0.007 0.000 1.101 317 E CA -1.929 54.470 56.400 -0.001 0.000 0.907 317 E CB 0.092 29.795 29.700 0.004 0.000 1.014 317 E HN 0.309 nan 8.360 nan 0.000 0.427 318 P HA 0.068 nan 4.420 nan 0.000 0.271 318 P C 0.267 177.578 177.300 0.018 0.000 1.216 318 P CA 0.169 63.272 63.100 0.005 0.000 0.776 318 P CB 0.674 32.284 31.700 -0.151 0.000 0.881 319 E N 0.630 120.850 120.200 0.034 0.000 2.051 319 E HA -0.034 4.316 4.350 0.000 0.000 0.189 319 E C -0.069 176.563 176.600 0.054 0.000 0.979 319 E CA 1.254 57.678 56.400 0.039 0.000 0.803 319 E CB -0.029 29.680 29.700 0.016 0.000 0.761 319 E HN 0.427 nan 8.360 nan 0.000 0.451 320 T N 3.274 117.891 114.554 0.106 0.000 3.060 320 T HA 0.093 4.443 4.350 0.000 0.000 0.367 320 T C -0.515 174.238 174.700 0.088 0.000 1.229 320 T CA -0.706 61.456 62.100 0.104 0.000 1.104 320 T CB 0.604 69.549 68.868 0.129 0.000 1.083 320 T HN 0.135 nan 8.240 nan 0.000 0.524 321 D N 1.615 122.009 120.400 -0.011 0.000 2.433 321 D HA 0.221 4.861 4.640 0.000 0.000 0.255 321 D C 1.658 177.929 176.300 -0.048 0.000 1.226 321 D CA -0.561 53.382 54.000 -0.095 0.000 1.015 321 D CB 0.291 41.005 40.800 -0.144 0.000 1.091 321 D HN 0.348 nan 8.370 nan 0.000 0.527 322 G N -0.409 108.345 108.800 -0.077 0.000 2.440 322 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 322 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 322 G C 1.660 176.540 174.900 -0.033 0.000 1.154 322 G CA 0.566 45.634 45.100 -0.055 0.000 0.767 322 G HN 0.466 nan 8.290 nan 0.000 0.552 323 R N -0.299 120.185 120.500 -0.028 0.000 2.092 323 R HA -0.009 4.331 4.340 0.000 0.000 0.231 323 R C 2.471 178.791 176.300 0.032 0.000 1.119 323 R CA 1.062 57.163 56.100 0.001 0.000 0.970 323 R CB -0.208 30.094 30.300 0.003 0.000 0.864 323 R HN 0.239 nan 8.270 nan 0.000 0.440 324 E N 0.298 120.514 120.200 0.027 0.000 2.070 324 E HA -0.143 4.207 4.350 0.000 0.000 0.197 324 E C 1.864 178.491 176.600 0.045 0.000 1.004 324 E CA 1.802 58.229 56.400 0.045 0.000 0.805 324 E CB -0.588 29.131 29.700 0.033 0.000 0.744 324 E HN 0.387 nan 8.360 nan 0.000 0.451 325 G N -0.180 108.638 108.800 0.030 0.000 2.471 325 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 325 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 325 G C 1.535 176.472 174.900 0.062 0.000 1.125 325 G CA 0.562 45.681 45.100 0.032 0.000 0.775 325 G HN 0.302 nan 8.290 nan 0.000 0.548 326 L N -0.657 120.615 121.223 0.081 0.000 2.341 326 L HA 0.064 4.404 4.340 0.000 0.000 0.214 326 L C 2.866 179.861 176.870 0.209 0.000 1.115 326 L CA 0.336 55.277 54.840 0.170 0.000 0.820 326 L CB -0.072 42.072 42.059 0.141 0.000 0.944 326 L HN 0.157 nan 8.230 nan 0.000 0.452 327 Q N 0.178 120.054 119.800 0.128 0.000 2.050 327 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 327 Q C 2.517 178.559 176.000 0.070 0.000 0.980 327 Q CA 2.209 58.073 55.803 0.101 0.000 0.840 327 Q CB -0.114 28.685 28.738 0.103 0.000 0.898 327 Q HN 0.526 nan 8.270 nan 0.000 0.424 328 S N -0.765 114.975 115.700 0.068 0.000 2.414 328 S HA -0.074 4.396 4.470 0.000 0.000 0.227 328 S C 1.824 176.435 174.600 0.019 0.000 1.022 328 S CA 0.709 58.932 58.200 0.039 0.000 0.958 328 S CB -0.394 62.828 63.200 0.036 0.000 0.797 328 S HN 0.353 nan 8.310 nan 0.000 0.493 329 L N 2.137 123.399 121.223 0.066 0.000 2.083 329 L HA 0.143 4.483 4.340 0.000 0.000 0.209 329 L C 2.589 179.491 176.870 0.053 0.000 1.083 329 L CA 1.674 56.570 54.840 0.094 0.000 0.752 329 L CB -1.108 41.059 42.059 0.180 0.000 0.899 329 L HN 0.372 nan 8.230 nan 0.000 0.433 330 A N -0.645 122.181 122.820 0.010 0.000 1.898 330 A HA -0.152 4.168 4.320 0.000 0.000 0.216 330 A C 2.336 179.734 177.584 -0.311 0.000 1.181 330 A CA 1.748 53.569 52.037 -0.360 0.000 0.620 330 A CB -0.895 17.857 19.000 -0.413 0.000 0.819 330 A HN 0.483 nan 8.150 nan 0.000 0.442 331 L N -0.491 120.620 121.223 -0.187 0.000 2.012 331 L HA -0.210 4.130 4.340 0.000 0.000 0.210 331 L C 2.594 179.335 176.870 -0.215 0.000 1.073 331 L CA 1.546 56.276 54.840 -0.184 0.000 0.748 331 L CB -0.334 41.661 42.059 -0.106 0.000 0.891 331 L HN 0.435 nan 8.230 nan 0.000 0.431 332 L N -1.163 119.942 121.223 -0.196 0.000 2.046 332 L HA -0.246 4.094 4.340 0.000 0.000 0.208 332 L C 2.517 179.145 176.870 -0.404 0.000 1.077 332 L CA 1.731 56.380 54.840 -0.318 0.000 0.747 332 L CB -0.826 41.053 42.059 -0.301 0.000 0.896 332 L HN 0.281 nan 8.230 nan 0.000 0.432 333 T N -0.080 114.304 114.554 -0.283 0.000 2.652 333 T HA -0.235 4.115 4.350 0.000 0.000 0.267 333 T C 2.014 176.576 174.700 -0.230 0.000 1.039 333 T CA 1.490 63.455 62.100 -0.224 0.000 1.153 333 T CB -0.324 68.392 68.868 -0.254 0.000 0.863 333 T HN 0.468 nan 8.240 nan 0.000 0.428 334 A N 0.930 123.572 122.820 -0.297 0.000 1.917 334 A HA -0.115 4.205 4.320 0.000 0.000 0.219 334 A C 2.304 179.740 177.584 -0.247 0.000 1.182 334 A CA 1.598 53.469 52.037 -0.277 0.000 0.633 334 A CB -0.871 17.956 19.000 -0.290 0.000 0.819 334 A HN 0.552 nan 8.150 nan 0.000 0.448 335 I N -2.035 118.375 120.570 -0.267 0.000 2.286 335 I HA -0.206 3.964 4.170 0.000 0.000 0.245 335 I C 2.278 178.315 176.117 -0.132 0.000 1.104 335 I CA 0.974 62.099 61.300 -0.292 0.000 1.397 335 I CB -0.273 37.453 38.000 -0.456 0.000 1.072 335 I HN 0.346 nan 8.210 nan 0.000 0.417 336 Y N 1.007 121.148 120.300 -0.264 0.000 2.293 336 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 336 Y C 2.643 178.404 175.900 -0.232 0.000 1.137 336 Y CA 0.954 58.933 58.100 -0.202 0.000 1.202 336 Y CB -0.746 37.645 38.460 -0.115 0.000 0.990 336 Y HN 0.107 nan 8.280 nan 0.000 0.537 337 R N -1.101 119.350 120.500 -0.082 0.000 2.090 337 R HA -0.096 4.244 4.340 0.000 0.000 0.228 337 R C 2.662 178.838 176.300 -0.208 0.000 1.110 337 R CA 1.166 57.175 56.100 -0.151 0.000 0.973 337 R CB -0.333 29.870 30.300 -0.161 0.000 0.869 337 R HN 0.109 nan 8.270 nan 0.000 0.440 338 S N 0.396 115.938 115.700 -0.263 0.000 2.355 338 S HA -0.093 4.378 4.470 0.000 0.000 0.222 338 S C 2.030 176.357 174.600 -0.454 0.000 1.031 338 S CA 1.176 59.131 58.200 -0.408 0.000 0.993 338 S CB -0.073 62.817 63.200 -0.518 0.000 0.859 338 S HN 0.418 nan 8.310 nan 0.000 0.453 339 A N 1.675 124.290 122.820 -0.340 0.000 1.933 339 A HA -0.041 4.279 4.320 0.000 0.000 0.218 339 A C 2.227 179.694 177.584 -0.195 0.000 1.175 339 A CA 1.526 53.405 52.037 -0.263 0.000 0.628 339 A CB -0.650 18.262 19.000 -0.146 0.000 0.814 339 A HN 0.608 nan 8.150 nan 0.000 0.444 340 R N -0.544 119.836 120.500 -0.200 0.000 2.073 340 R HA -0.102 4.238 4.340 0.000 0.000 0.229 340 R C 0.534 176.744 176.300 -0.151 0.000 1.120 340 R CA 1.644 57.636 56.100 -0.180 0.000 0.967 340 R CB -0.122 30.041 30.300 -0.229 0.000 0.862 340 R HN 0.389 nan 8.270 nan 0.000 0.436 341 D N -1.076 119.223 120.400 -0.168 0.000 2.349 341 D HA 0.115 4.755 4.640 0.000 0.000 0.214 341 D C 0.760 176.991 176.300 -0.115 0.000 1.063 341 D CA 0.864 54.787 54.000 -0.128 0.000 0.847 341 D CB 0.710 41.436 40.800 -0.123 0.000 0.933 341 D HN 0.492 nan 8.370 nan 0.000 0.513 342 G N 1.233 109.928 108.800 -0.174 0.000 2.225 342 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 342 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 342 G C 0.462 175.354 174.900 -0.013 0.000 1.024 342 G CA 0.841 45.878 45.100 -0.104 0.000 0.784 342 G HN 0.427 nan 8.290 nan 0.000 0.507 343 V N -3.950 115.890 119.914 -0.123 0.000 3.046 343 V HA 0.815 4.935 4.120 0.000 0.000 0.316 343 V C 0.720 176.792 176.094 -0.036 0.000 1.104 343 V CA -1.450 60.863 62.300 0.022 0.000 1.006 343 V CB 1.683 33.494 31.823 -0.020 0.000 1.058 343 V HN 0.488 nan 8.190 nan 0.000 0.440 344 R N 1.873 122.463 120.500 0.150 0.000 2.522 344 R HA 0.318 4.658 4.340 0.000 0.000 0.284 344 R C -0.960 175.309 176.300 -0.053 0.000 1.032 344 R CA -0.179 55.975 56.100 0.089 0.000 1.049 344 R CB 0.285 30.629 30.300 0.074 0.000 0.956 344 R HN 0.721 nan 8.270 nan 0.000 0.422 345 I N 8.108 128.611 120.570 -0.112 0.000 2.382 345 I HA 0.309 4.479 4.170 0.000 0.000 0.285 345 I C -2.113 173.915 176.117 -0.148 0.000 1.007 345 I CA -2.795 58.418 61.300 -0.146 0.000 1.142 345 I CB 1.293 39.176 38.000 -0.195 0.000 1.289 345 I HN 0.584 nan 8.210 nan 0.000 0.453 346 P HA 0.456 nan 4.420 nan 0.000 0.281 346 P C -0.913 176.295 177.300 -0.153 0.000 1.249 346 P CA -0.488 62.536 63.100 -0.127 0.000 0.810 346 P CB 1.803 33.448 31.700 -0.092 0.000 1.008 347 L N 2.626 123.758 121.223 -0.152 0.000 2.330 347 L HA 0.548 4.888 4.340 0.000 0.000 0.271 347 L C -1.808 175.001 176.870 -0.103 0.000 1.013 347 L CA -2.237 52.509 54.840 -0.157 0.000 0.816 347 L CB 1.619 43.572 42.059 -0.177 0.000 1.287 347 L HN 0.317 nan 8.230 nan 0.000 0.435 348 P HA 0.226 nan 4.420 nan 0.000 0.275 348 P C -0.783 176.446 177.300 -0.118 0.000 1.228 348 P CA -0.445 62.601 63.100 -0.090 0.000 0.786 348 P CB 0.868 32.558 31.700 -0.016 0.000 0.927 349 L N 1.882 122.970 121.223 -0.225 0.000 2.461 349 L HA 0.110 4.450 4.340 0.000 0.000 0.272 349 L C 1.254 178.118 176.870 -0.010 0.000 1.197 349 L CA -0.166 54.511 54.840 -0.273 0.000 0.836 349 L CB -0.150 41.422 42.059 -0.811 0.000 1.105 349 L HN 0.385 nan 8.230 nan 0.000 0.477 350 D N 0.000 120.415 120.400 0.025 0.000 6.856 350 D HA 0.000 4.640 4.640 0.000 0.000 0.175 350 D CA 0.000 54.073 54.000 0.121 0.000 0.868 350 D CB 0.000 40.842 40.800 0.070 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683