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 3agl_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ESPAQNTAHL DQFERIKTLG TGSFGRVMLV DATA SEQUENCE KHKETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVPGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.589 176.600 -0.019 0.000 1.382 11 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 11 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 12 Q N 1.176 120.964 119.800 -0.020 0.000 2.163 12 Q HA -0.058 4.540 4.340 0.429 0.000 0.198 12 Q C 1.771 177.765 176.000 -0.010 0.000 0.954 12 Q CA 1.717 57.504 55.803 -0.026 0.000 0.851 12 Q CB -0.052 28.668 28.738 -0.030 0.000 0.928 12 Q HN 0.459 nan 8.270 nan 0.000 0.459 13 E N 0.402 120.601 120.200 -0.002 0.000 2.110 13 E HA -0.198 4.410 4.350 0.429 0.000 0.193 13 E C 1.727 178.340 176.600 0.022 0.000 0.988 13 E CA 1.600 58.006 56.400 0.009 0.000 0.804 13 E CB -0.240 29.466 29.700 0.009 0.000 0.745 13 E HN 0.317 nan 8.360 nan 0.000 0.458 14 S N 0.709 116.421 115.700 0.019 0.000 2.406 14 S HA -0.061 4.666 4.470 0.429 0.000 0.228 14 S C 2.147 176.779 174.600 0.052 0.000 1.020 14 S CA 0.788 59.008 58.200 0.033 0.000 0.965 14 S CB -0.358 62.853 63.200 0.017 0.000 0.798 14 S HN 0.175 nan 8.310 nan 0.000 0.488 15 V N 2.398 122.323 119.914 0.018 0.000 2.261 15 V HA -0.182 4.196 4.120 0.429 0.000 0.246 15 V C 2.793 178.950 176.094 0.104 0.000 1.047 15 V CA 2.230 64.547 62.300 0.029 0.000 1.015 15 V CB -0.799 31.005 31.823 -0.031 0.000 0.642 15 V HN 0.521 nan 8.190 nan 0.000 0.446 16 K N -0.178 120.257 120.400 0.059 0.000 2.044 16 K HA -0.267 4.310 4.320 0.429 0.000 0.210 16 K C 2.180 178.822 176.600 0.069 0.000 1.049 16 K CA 2.131 58.450 56.287 0.053 0.000 0.927 16 K CB -0.147 32.369 32.500 0.025 0.000 0.713 16 K HN 0.572 nan 8.250 nan 0.000 0.443 17 E N -0.416 119.829 120.200 0.076 0.000 2.058 17 E HA -0.217 4.391 4.350 0.429 0.000 0.194 17 E C 1.790 178.453 176.600 0.104 0.000 0.997 17 E CA 1.573 58.018 56.400 0.075 0.000 0.801 17 E CB -0.219 29.524 29.700 0.071 0.000 0.746 17 E HN 0.323 nan 8.360 nan 0.000 0.450 18 F N 1.208 121.159 119.950 0.002 0.000 2.126 18 F HA -0.196 4.593 4.527 0.437 0.000 0.299 18 F C 1.826 177.654 175.800 0.046 0.000 1.096 18 F CA 1.306 59.314 58.000 0.013 0.000 1.255 18 F CB -0.025 38.957 39.000 -0.029 0.000 0.997 18 F HN -0.067 nan 8.300 nan 0.000 0.479 19 L N -0.125 121.205 121.223 0.178 0.000 2.027 19 L HA -0.154 4.444 4.340 0.429 0.000 0.206 19 L C 2.871 179.718 176.870 -0.038 0.000 1.074 19 L CA 1.082 55.966 54.840 0.073 0.000 0.745 19 L CB -1.267 40.860 42.059 0.112 0.000 0.898 19 L HN 0.249 nan 8.230 nan 0.000 0.433 20 A N 0.404 123.216 122.820 -0.013 0.000 1.908 20 A HA -0.287 4.291 4.320 0.429 0.000 0.218 20 A C 2.296 179.857 177.584 -0.038 0.000 1.181 20 A CA 2.241 54.266 52.037 -0.020 0.000 0.627 20 A CB -0.446 18.553 19.000 -0.001 0.000 0.818 20 A HN 0.261 nan 8.150 nan 0.000 0.445 21 K N 0.235 120.596 120.400 -0.065 0.000 2.026 21 K HA 0.020 4.597 4.320 0.429 0.000 0.208 21 K C 1.989 178.531 176.600 -0.097 0.000 1.048 21 K CA 1.761 58.000 56.287 -0.079 0.000 0.929 21 K CB -0.684 31.756 32.500 -0.100 0.000 0.713 21 K HN 0.312 nan 8.250 nan 0.000 0.439 22 A N 0.974 123.682 122.820 -0.187 0.000 1.940 22 A HA -0.211 4.367 4.320 0.429 0.000 0.219 22 A C 2.173 179.768 177.584 0.018 0.000 1.176 22 A CA 1.961 53.942 52.037 -0.093 0.000 0.631 22 A CB -0.579 18.361 19.000 -0.101 0.000 0.814 22 A HN 0.420 nan 8.150 nan 0.000 0.446 23 K N -0.373 120.010 120.400 -0.029 0.000 2.026 23 K HA -0.171 4.406 4.320 0.429 0.000 0.208 23 K C 1.980 178.641 176.600 0.102 0.000 1.048 23 K CA 1.484 57.783 56.287 0.020 0.000 0.929 23 K CB -0.204 32.279 32.500 -0.029 0.000 0.713 23 K HN 0.610 nan 8.250 nan 0.000 0.439 24 E N 0.612 120.844 120.200 0.053 0.000 2.065 24 E HA -0.233 4.374 4.350 0.429 0.000 0.201 24 E C 1.707 178.353 176.600 0.077 0.000 1.016 24 E CA 1.785 58.218 56.400 0.055 0.000 0.818 24 E CB -0.098 29.618 29.700 0.027 0.000 0.749 24 E HN 0.383 nan 8.360 nan 0.000 0.453 25 D N 0.010 120.462 120.400 0.086 0.000 2.097 25 D HA -0.142 4.756 4.640 0.429 0.000 0.197 25 D C 1.705 178.090 176.300 0.142 0.000 0.984 25 D CA 0.639 54.698 54.000 0.099 0.000 0.826 25 D CB -0.530 40.328 40.800 0.097 0.000 0.973 25 D HN 0.106 nan 8.370 nan 0.000 0.460 26 F N 1.575 121.558 119.950 0.054 0.000 2.091 26 F HA -0.182 4.471 4.527 0.211 0.000 0.299 26 F C 2.098 177.968 175.800 0.118 0.000 1.103 26 F CA 1.309 59.352 58.000 0.071 0.000 1.228 26 F CB -0.351 38.640 39.000 -0.016 0.000 0.984 26 F HN -0.113 nan 8.300 nan 0.000 0.477 27 L N 0.054 121.307 121.223 0.049 0.000 2.046 27 L HA -0.232 4.365 4.340 0.429 0.000 0.208 27 L C 2.481 179.356 176.870 0.008 0.000 1.077 27 L CA 1.599 56.453 54.840 0.023 0.000 0.747 27 L CB -0.766 41.364 42.059 0.119 0.000 0.896 27 L HN 0.088 nan 8.230 nan 0.000 0.432 28 K N 0.317 120.725 120.400 0.012 0.000 2.074 28 K HA -0.227 4.350 4.320 0.429 0.000 0.209 28 K C 2.118 178.701 176.600 -0.028 0.000 1.048 28 K CA 1.690 57.978 56.287 0.002 0.000 0.926 28 K CB -0.018 32.490 32.500 0.014 0.000 0.713 28 K HN 0.238 nan 8.250 nan 0.000 0.444 29 K N -0.652 119.716 120.400 -0.053 0.000 2.186 29 K HA -0.073 4.504 4.320 0.429 0.000 0.202 29 K C 1.746 178.278 176.600 -0.113 0.000 1.052 29 K CA 0.630 56.875 56.287 -0.071 0.000 0.965 29 K CB -0.079 32.397 32.500 -0.041 0.000 0.746 29 K HN 0.301 nan 8.250 nan 0.000 0.457 30 W N 2.390 123.419 121.300 -0.452 0.000 2.342 30 W HA -0.208 4.723 4.660 0.452 0.000 0.297 30 W C 0.996 177.382 176.519 -0.223 0.000 1.213 30 W CA 1.424 58.489 57.345 -0.465 0.000 1.251 30 W CB 0.295 29.300 29.460 -0.758 0.000 1.136 30 W HN 0.074 nan 8.180 nan 0.000 0.526 31 E N -0.103 120.031 120.200 -0.109 0.000 2.230 31 E HA -0.066 4.541 4.350 0.429 0.000 0.192 31 E C 0.739 177.249 176.600 -0.150 0.000 0.987 31 E CA 1.007 57.330 56.400 -0.128 0.000 0.841 31 E CB -0.147 29.543 29.700 -0.016 0.000 0.783 31 E HN 0.146 nan 8.360 nan 0.000 0.481 32 S N 1.285 116.908 115.700 -0.128 0.000 2.279 32 S HA 0.450 5.178 4.470 0.429 0.000 0.176 32 S C -2.757 171.774 174.600 -0.114 0.000 1.554 32 S CA -1.578 56.556 58.200 -0.110 0.000 1.242 32 S CB 1.452 64.612 63.200 -0.066 0.000 1.163 32 S HN -0.210 nan 8.310 nan 0.000 0.449 33 P HA 0.296 nan 4.420 nan 0.000 0.267 33 P C 0.061 177.306 177.300 -0.091 0.000 1.200 33 P CA -0.008 63.006 63.100 -0.143 0.000 0.772 33 P CB 0.343 31.925 31.700 -0.196 0.000 0.855 34 A N 2.801 125.581 122.820 -0.066 0.000 2.425 34 A HA 0.421 4.998 4.320 0.429 0.000 0.242 34 A C 0.039 177.603 177.584 -0.034 0.000 1.077 34 A CA 0.080 52.097 52.037 -0.034 0.000 0.781 34 A CB -0.013 18.983 19.000 -0.005 0.000 1.020 34 A HN 0.596 nan 8.150 nan 0.000 0.494 35 Q N 1.797 121.593 119.800 -0.007 0.000 2.289 35 Q HA 0.479 5.077 4.340 0.429 0.000 0.270 35 Q C -1.796 174.229 176.000 0.041 0.000 1.038 35 Q CA -0.613 55.203 55.803 0.021 0.000 0.812 35 Q CB 1.183 29.930 28.738 0.015 0.000 1.300 35 Q HN 0.703 nan 8.270 nan 0.000 0.427 36 N N 0.364 119.120 118.700 0.093 0.000 2.457 36 N HA 0.731 5.728 4.740 0.429 0.000 0.290 36 N C -1.395 174.177 175.510 0.103 0.000 1.232 36 N CA 0.154 53.239 53.050 0.059 0.000 0.852 36 N CB 1.608 40.132 38.487 0.063 0.000 1.313 36 N HN 0.766 nan 8.380 nan 0.000 0.522 37 T N -0.360 114.196 114.554 0.003 0.000 2.243 37 T HA 0.389 4.996 4.350 0.429 0.000 0.558 37 T C -1.091 173.406 174.700 -0.338 0.000 0.868 37 T CA 0.214 62.223 62.100 -0.151 0.000 2.962 37 T CB -1.738 67.053 68.868 -0.129 0.000 1.827 37 T HN 1.165 nan 8.240 nan 0.000 0.523 38 A N 2.359 124.836 122.820 -0.572 0.000 2.599 38 A HA 0.559 5.137 4.320 0.429 0.000 0.310 38 A C -1.508 175.368 177.584 -1.181 0.000 0.868 38 A CA -1.014 50.520 52.037 -0.837 0.000 0.579 38 A CB 0.558 18.918 19.000 -1.066 0.000 1.389 38 A HN 0.961 nan 8.150 nan 0.000 0.434 39 H N 0.431 119.207 119.070 -0.491 0.000 2.961 39 H HA 0.467 5.281 4.556 0.431 0.000 0.371 39 H C 0.719 176.074 175.328 0.045 0.000 1.190 39 H CA -0.260 55.689 56.048 -0.164 0.000 1.138 39 H CB 1.770 31.497 29.762 -0.058 0.000 1.816 39 H HN 0.732 nan 8.280 nan 0.000 0.551 40 L N 1.864 123.252 121.223 0.274 0.000 2.079 40 L HA -0.165 4.432 4.340 0.429 0.000 0.210 40 L C 1.700 178.751 176.870 0.302 0.000 1.081 40 L CA 2.192 57.190 54.840 0.262 0.000 0.752 40 L CB -0.678 41.477 42.059 0.159 0.000 0.896 40 L HN 0.720 nan 8.230 nan 0.000 0.433 41 D N -1.702 118.808 120.400 0.184 0.000 2.392 41 D HA -0.211 4.686 4.640 0.429 0.000 0.228 41 D C 1.601 177.904 176.300 0.005 0.000 1.003 41 D CA 0.814 54.867 54.000 0.088 0.000 0.917 41 D CB -0.496 40.322 40.800 0.030 0.000 0.890 41 D HN 0.560 nan 8.370 nan 0.000 0.532 42 Q N -1.097 118.682 119.800 -0.034 0.000 2.444 42 Q HA 0.159 4.756 4.340 0.429 0.000 0.206 42 Q C -0.473 175.143 176.000 -0.639 0.000 0.948 42 Q CA 0.217 55.789 55.803 -0.385 0.000 0.946 42 Q CB 0.166 28.581 28.738 -0.539 0.000 1.027 42 Q HN 0.311 nan 8.270 nan 0.000 0.513 43 F N 0.191 120.127 119.950 -0.024 0.000 2.546 43 F HA 0.351 5.135 4.527 0.429 0.000 0.320 43 F C 0.077 175.882 175.800 0.008 0.000 1.076 43 F CA -1.079 56.934 58.000 0.021 0.000 0.928 43 F CB 1.664 40.725 39.000 0.103 0.000 1.189 43 F HN -0.239 nan 8.300 nan 0.000 0.465 44 E N 1.912 122.219 120.200 0.179 0.000 2.151 44 E HA 0.315 4.922 4.350 0.429 0.000 0.275 44 E C -0.642 176.033 176.600 0.124 0.000 0.936 44 E CA -1.005 55.459 56.400 0.108 0.000 0.777 44 E CB 1.355 31.081 29.700 0.043 0.000 1.108 44 E HN 0.513 nan 8.360 nan 0.000 0.401 45 R N 3.600 124.159 120.500 0.098 0.000 2.389 45 R HA 0.258 4.855 4.340 0.429 0.000 0.295 45 R C 0.179 176.507 176.300 0.046 0.000 1.075 45 R CA -0.143 55.998 56.100 0.069 0.000 1.005 45 R CB 0.625 30.959 30.300 0.056 0.000 0.987 45 R HN 0.560 nan 8.270 nan 0.000 0.452 46 I N 0.666 121.252 120.570 0.027 0.000 3.136 46 I HA 0.172 4.600 4.170 0.429 0.000 0.262 46 I C 0.518 176.636 176.117 0.002 0.000 1.132 46 I CA 0.168 61.479 61.300 0.019 0.000 1.450 46 I CB 0.289 38.304 38.000 0.025 0.000 1.315 46 I HN 0.637 nan 8.210 nan 0.000 0.460 47 K N 0.418 120.801 120.400 -0.029 0.000 2.557 47 K HA 0.293 4.870 4.320 0.429 0.000 0.261 47 K C -1.173 175.400 176.600 -0.046 0.000 0.932 47 K CA -0.449 55.826 56.287 -0.020 0.000 0.829 47 K CB 2.110 34.598 32.500 -0.019 0.000 1.358 47 K HN -0.187 nan 8.250 nan 0.000 0.430 48 T N 4.521 119.072 114.554 -0.006 0.000 2.779 48 T HA 0.193 4.800 4.350 0.429 0.000 0.296 48 T C 1.163 175.836 174.700 -0.045 0.000 0.938 48 T CA -0.107 61.965 62.100 -0.047 0.000 1.119 48 T CB 0.301 69.155 68.868 -0.023 0.000 0.891 48 T HN 0.459 nan 8.240 nan 0.000 0.526 49 L N 2.376 123.500 121.223 -0.164 0.000 2.416 49 L HA 0.391 4.988 4.340 0.429 0.000 0.216 49 L C 1.335 178.089 176.870 -0.192 0.000 1.098 49 L CA -0.081 54.666 54.840 -0.156 0.000 0.840 49 L CB 0.111 41.958 42.059 -0.353 0.000 0.981 49 L HN 0.745 nan 8.230 nan 0.000 0.462 50 G N -0.609 107.876 108.800 -0.526 0.000 2.616 50 G HA2 0.488 4.706 3.960 0.429 0.000 0.294 50 G HA3 0.488 4.706 3.960 0.429 0.000 0.294 50 G C -1.160 173.372 174.900 -0.613 0.000 1.489 50 G CA -0.118 44.563 45.100 -0.699 0.000 0.836 50 G HN -0.115 nan 8.290 nan 0.000 0.527 51 T N -1.827 112.393 114.554 -0.556 0.000 2.883 51 T HA 0.947 5.555 4.350 0.429 0.000 0.296 51 T C 0.244 174.812 174.700 -0.220 0.000 1.117 51 T CA -0.085 61.825 62.100 -0.316 0.000 1.006 51 T CB 2.132 70.870 68.868 -0.216 0.000 1.191 51 T HN 1.976 nan 8.240 nan 0.000 0.508 52 G N -0.242 108.426 108.800 -0.219 0.000 2.706 52 G HA2 0.499 4.717 3.960 0.429 0.000 0.307 52 G HA3 0.499 4.717 3.960 0.429 0.000 0.307 52 G C 0.642 175.424 174.900 -0.196 0.000 1.307 52 G CA -0.052 44.912 45.100 -0.227 0.000 0.790 52 G HN 1.140 nan 8.290 nan 0.000 0.503 53 S N -1.030 114.560 115.700 -0.183 0.000 2.453 53 S HA 0.040 4.767 4.470 0.429 0.000 0.231 53 S C 1.395 176.022 174.600 0.045 0.000 1.005 53 S CA 1.786 59.970 58.200 -0.027 0.000 0.949 53 S CB -0.402 62.853 63.200 0.091 0.000 0.774 53 S HN 1.119 nan 8.310 nan 0.000 0.510 54 F N -1.128 118.809 119.950 -0.021 0.000 2.838 54 F HA 0.784 5.566 4.527 0.425 0.000 0.329 54 F C 0.499 176.245 175.800 -0.091 0.000 1.116 54 F CA -0.645 57.328 58.000 -0.045 0.000 1.155 54 F CB 0.297 39.282 39.000 -0.026 0.000 1.106 54 F HN 0.307 nan 8.300 nan 0.000 0.538 55 G N 1.079 109.723 108.800 -0.261 0.000 2.554 55 G HA2 0.662 4.879 3.960 0.429 0.000 0.306 55 G HA3 0.662 4.879 3.960 0.429 0.000 0.306 55 G C -1.844 172.914 174.900 -0.235 0.000 1.320 55 G CA -0.932 44.040 45.100 -0.214 0.000 0.800 55 G HN 0.451 nan 8.290 nan 0.000 0.481 56 R N -2.017 118.360 120.500 -0.206 0.000 2.733 56 R HA 0.747 5.344 4.340 0.429 0.000 0.272 56 R C -2.078 174.115 176.300 -0.177 0.000 1.029 56 R CA -0.815 55.163 56.100 -0.204 0.000 0.888 56 R CB 1.462 31.656 30.300 -0.177 0.000 1.251 56 R HN 0.560 nan 8.270 nan 0.000 0.464 57 V N 2.247 122.052 119.914 -0.181 0.000 2.487 57 V HA 0.512 4.889 4.120 0.429 0.000 0.298 57 V C -0.329 175.679 176.094 -0.142 0.000 1.028 57 V CA -0.751 61.467 62.300 -0.136 0.000 0.860 57 V CB 1.668 33.431 31.823 -0.099 0.000 0.991 57 V HN 0.622 nan 8.190 nan 0.000 0.427 58 M N 5.141 124.674 119.600 -0.112 0.000 2.393 58 M HA 0.498 5.235 4.480 0.429 0.000 0.316 58 M C -0.855 175.370 176.300 -0.124 0.000 1.087 58 M CA -0.865 54.369 55.300 -0.109 0.000 0.937 58 M CB 2.071 34.631 32.600 -0.068 0.000 1.668 58 M HN 0.509 nan 8.290 nan 0.000 0.438 59 L N 4.919 126.028 121.223 -0.189 0.000 2.410 59 L HA 0.481 5.078 4.340 0.429 0.000 0.273 59 L C -0.542 176.273 176.870 -0.092 0.000 1.144 59 L CA 0.014 54.698 54.840 -0.260 0.000 0.863 59 L CB 0.449 42.240 42.059 -0.447 0.000 1.140 59 L HN 0.582 nan 8.230 nan 0.000 0.463 60 V N 2.225 122.135 119.914 -0.006 0.000 3.040 60 V HA 0.651 5.028 4.120 0.429 0.000 0.312 60 V C -0.811 175.377 176.094 0.156 0.000 1.115 60 V CA -1.085 61.282 62.300 0.111 0.000 0.998 60 V CB 1.829 33.743 31.823 0.152 0.000 1.042 60 V HN 0.809 nan 8.190 nan 0.000 0.433 61 K N 1.834 122.314 120.400 0.133 0.000 2.358 61 K HA 0.379 4.956 4.320 0.429 0.000 0.260 61 K C -0.712 175.987 176.600 0.166 0.000 0.956 61 K CA -0.650 55.618 56.287 -0.031 0.000 0.834 61 K CB 0.906 33.268 32.500 -0.230 0.000 1.102 61 K HN 1.086 nan 8.250 nan 0.000 0.431 62 H N 5.019 124.172 119.070 0.137 0.000 2.878 62 H HA 0.051 4.865 4.556 0.431 0.000 0.290 62 H C 0.207 175.462 175.328 -0.122 0.000 1.065 62 H CA 0.770 56.807 56.048 -0.017 0.000 1.477 62 H CB 0.936 30.821 29.762 0.205 0.000 1.484 62 H HN 0.681 nan 8.280 nan 0.000 0.504 63 K N 3.320 123.402 120.400 -0.531 0.000 2.026 63 K HA -0.163 4.414 4.320 0.429 0.000 0.208 63 K C 1.923 178.353 176.600 -0.284 0.000 1.048 63 K CA 1.206 57.294 56.287 -0.332 0.000 0.929 63 K CB 0.145 32.471 32.500 -0.290 0.000 0.713 63 K HN 0.669 nan 8.250 nan 0.000 0.439 64 E N 0.349 120.287 120.200 -0.437 0.000 2.110 64 E HA -0.173 4.434 4.350 0.429 0.000 0.193 64 E C 1.674 178.270 176.600 -0.006 0.000 0.988 64 E CA 1.827 58.120 56.400 -0.178 0.000 0.804 64 E CB 0.200 29.817 29.700 -0.137 0.000 0.745 64 E HN 0.459 nan 8.360 nan 0.000 0.458 65 T N -4.703 109.933 114.554 0.136 0.000 2.990 65 T HA 0.285 4.893 4.350 0.429 0.000 0.249 65 T C 1.492 176.240 174.700 0.079 0.000 1.039 65 T CA 0.793 62.983 62.100 0.151 0.000 1.036 65 T CB 0.737 69.745 68.868 0.233 0.000 0.994 65 T HN 0.257 nan 8.240 nan 0.000 0.489 66 G N 1.980 110.807 108.800 0.045 0.000 2.179 66 G HA2 -0.253 3.964 3.960 0.429 0.000 0.260 66 G HA3 -0.253 3.964 3.960 0.429 0.000 0.260 66 G C -0.091 174.755 174.900 -0.089 0.000 0.977 66 G CA -0.081 44.999 45.100 -0.033 0.000 0.641 66 G HN 0.627 nan 8.290 nan 0.000 0.533 67 N N 1.451 120.137 118.700 -0.022 0.000 2.458 67 N HA 0.241 5.238 4.740 0.429 0.000 0.258 67 N C 0.175 175.490 175.510 -0.325 0.000 1.219 67 N CA 0.338 53.294 53.050 -0.157 0.000 0.902 67 N CB 0.175 38.535 38.487 -0.211 0.000 1.076 67 N HN 0.404 nan 8.380 nan 0.000 0.455 68 H N 2.002 120.930 119.070 -0.237 0.000 2.502 68 H HA 0.268 5.081 4.556 0.428 0.000 0.327 68 H C -0.488 174.629 175.328 -0.352 0.000 1.099 68 H CA 0.241 56.186 56.048 -0.171 0.000 1.323 68 H CB 0.660 30.397 29.762 -0.041 0.000 1.450 68 H HN 0.462 nan 8.280 nan 0.000 0.502 69 Y N -0.491 119.930 120.300 0.203 0.000 2.581 69 Y HA 0.438 5.245 4.550 0.428 0.000 0.345 69 Y C -0.179 175.750 175.900 0.049 0.000 1.036 69 Y CA -1.109 57.084 58.100 0.155 0.000 1.042 69 Y CB 1.577 40.104 38.460 0.111 0.000 1.289 69 Y HN 0.671 nan 8.280 nan 0.000 0.471 70 A N 3.023 126.005 122.820 0.269 0.000 2.249 70 A HA 0.633 5.210 4.320 0.429 0.000 0.314 70 A C -0.685 176.922 177.584 0.039 0.000 1.290 70 A CA -0.582 51.530 52.037 0.124 0.000 0.893 70 A CB 0.106 19.230 19.000 0.207 0.000 1.165 70 A HN 0.779 nan 8.150 nan 0.000 0.530 71 M N 3.875 123.454 119.600 -0.035 0.000 2.101 71 M HA 0.380 5.117 4.480 0.429 0.000 0.340 71 M C -0.426 175.824 176.300 -0.083 0.000 1.057 71 M CA -0.441 54.800 55.300 -0.098 0.000 0.984 71 M CB 0.728 33.227 32.600 -0.169 0.000 1.560 71 M HN 0.637 nan 8.290 nan 0.000 0.435 72 K N 6.088 126.439 120.400 -0.082 0.000 2.312 72 K HA 0.460 5.037 4.320 0.429 0.000 0.287 72 K C -1.474 175.031 176.600 -0.158 0.000 1.062 72 K CA -0.205 56.024 56.287 -0.096 0.000 0.934 72 K CB 0.575 33.043 32.500 -0.054 0.000 1.027 72 K HN 0.776 nan 8.250 nan 0.000 0.478 73 I N 6.679 127.127 120.570 -0.203 0.000 2.389 73 I HA 0.261 4.689 4.170 0.429 0.000 0.288 73 I C -0.688 175.233 176.117 -0.327 0.000 0.999 73 I CA -0.829 60.254 61.300 -0.361 0.000 1.129 73 I CB 1.263 39.105 38.000 -0.265 0.000 1.288 73 I HN 0.421 nan 8.210 nan 0.000 0.444 74 L N 5.144 126.117 121.223 -0.416 0.000 2.322 74 L HA 0.424 5.021 4.340 0.429 0.000 0.281 74 L C -0.172 176.501 176.870 -0.329 0.000 1.014 74 L CA -0.712 53.980 54.840 -0.246 0.000 0.815 74 L CB 1.780 43.748 42.059 -0.151 0.000 1.247 74 L HN 0.547 nan 8.230 nan 0.000 0.421 75 D N 3.354 123.651 120.400 -0.172 0.000 2.338 75 D HA 0.041 4.939 4.640 0.429 0.000 0.255 75 D C 0.819 176.998 176.300 -0.202 0.000 1.237 75 D CA 0.036 53.931 54.000 -0.174 0.000 0.883 75 D CB 1.209 41.966 40.800 -0.072 0.000 1.087 75 D HN 0.493 nan 8.370 nan 0.000 0.485 76 K N 2.554 122.758 120.400 -0.327 0.000 2.063 76 K HA -0.210 4.368 4.320 0.429 0.000 0.208 76 K C 1.911 178.471 176.600 -0.066 0.000 1.048 76 K CA 1.343 57.386 56.287 -0.406 0.000 0.928 76 K CB 0.174 32.376 32.500 -0.498 0.000 0.713 76 K HN 0.561 nan 8.250 nan 0.000 0.442 77 Q N 0.575 120.353 119.800 -0.037 0.000 2.079 77 Q HA -0.143 4.454 4.340 0.429 0.000 0.200 77 Q C 1.957 177.967 176.000 0.016 0.000 0.974 77 Q CA 1.371 57.184 55.803 0.017 0.000 0.840 77 Q CB 0.008 28.750 28.738 0.008 0.000 0.898 77 Q HN 0.254 nan 8.270 nan 0.000 0.430 78 K N 0.013 120.417 120.400 0.007 0.000 2.097 78 K HA -0.105 4.472 4.320 0.429 0.000 0.205 78 K C 2.105 178.695 176.600 -0.016 0.000 1.050 78 K CA 1.111 57.420 56.287 0.037 0.000 0.938 78 K CB -0.073 32.485 32.500 0.098 0.000 0.718 78 K HN 0.006 nan 8.250 nan 0.000 0.442 79 V N 1.080 120.941 119.914 -0.089 0.000 2.255 79 V HA -0.263 4.114 4.120 0.429 0.000 0.247 79 V C 2.271 178.304 176.094 -0.102 0.000 1.051 79 V CA 1.688 63.837 62.300 -0.251 0.000 1.018 79 V CB -0.385 31.351 31.823 -0.144 0.000 0.641 79 V HN 0.094 nan 8.190 nan 0.000 0.445 80 V N -0.188 119.751 119.914 0.041 0.000 2.295 80 V HA -0.302 4.075 4.120 0.429 0.000 0.246 80 V C 2.427 178.503 176.094 -0.029 0.000 1.049 80 V CA 2.437 64.742 62.300 0.007 0.000 1.024 80 V CB -0.704 31.146 31.823 0.046 0.000 0.648 80 V HN 0.560 nan 8.190 nan 0.000 0.447 81 K N -0.099 120.295 120.400 -0.011 0.000 2.063 81 K HA -0.135 4.442 4.320 0.429 0.000 0.208 81 K C 1.741 178.334 176.600 -0.011 0.000 1.048 81 K CA 1.545 57.828 56.287 -0.006 0.000 0.928 81 K CB -0.157 32.350 32.500 0.012 0.000 0.713 81 K HN 0.412 nan 8.250 nan 0.000 0.442 82 L N 1.093 122.302 121.223 -0.024 0.000 2.629 82 L HA 0.103 4.700 4.340 0.429 0.000 0.230 82 L C -0.027 176.808 176.870 -0.058 0.000 1.151 82 L CA 0.071 54.903 54.840 -0.013 0.000 0.924 82 L CB -0.044 42.038 42.059 0.040 0.000 1.137 82 L HN 0.163 nan 8.230 nan 0.000 0.457 83 K N 0.662 121.012 120.400 -0.083 0.000 3.077 83 K HA -0.218 4.360 4.320 0.429 0.000 0.264 83 K C 0.310 176.810 176.600 -0.167 0.000 1.008 83 K CA 0.217 56.438 56.287 -0.109 0.000 0.740 83 K CB -0.766 31.684 32.500 -0.083 0.000 1.273 83 K HN 0.361 nan 8.250 nan 0.000 0.477 84 Q N -0.464 119.210 119.800 -0.209 0.000 2.189 84 Q HA 0.197 4.794 4.340 0.429 0.000 0.221 84 Q C 1.527 177.447 176.000 -0.132 0.000 0.848 84 Q CA 0.030 55.688 55.803 -0.243 0.000 1.007 84 Q CB 0.276 28.719 28.738 -0.491 0.000 1.116 84 Q HN 0.512 nan 8.270 nan 0.000 0.481 85 I N 0.371 120.874 120.570 -0.112 0.000 2.099 85 I HA -0.308 4.119 4.170 0.429 0.000 0.239 85 I C 2.426 178.552 176.117 0.016 0.000 1.066 85 I CA 1.462 62.720 61.300 -0.069 0.000 1.324 85 I CB -0.119 37.713 38.000 -0.280 0.000 1.037 85 I HN 0.289 nan 8.210 nan 0.000 0.401 86 E N 0.530 120.715 120.200 -0.025 0.000 2.085 86 E HA -0.273 4.335 4.350 0.429 0.000 0.194 86 E C 2.157 178.893 176.600 0.226 0.000 0.994 86 E CA 1.605 58.046 56.400 0.069 0.000 0.801 86 E CB -0.119 29.603 29.700 0.036 0.000 0.743 86 E HN 0.604 nan 8.360 nan 0.000 0.453 87 H N -0.880 118.266 119.070 0.127 0.000 2.353 87 H HA -0.108 4.706 4.556 0.431 0.000 0.300 87 H C 2.514 177.956 175.328 0.190 0.000 1.090 87 H CA 1.575 57.730 56.048 0.178 0.000 1.327 87 H CB -0.042 29.846 29.762 0.210 0.000 1.383 87 H HN 0.365 nan 8.280 nan 0.000 0.508 88 T N -0.421 114.314 114.554 0.302 0.000 2.821 88 T HA -0.097 4.511 4.350 0.429 0.000 0.267 88 T C 2.085 177.009 174.700 0.372 0.000 1.046 88 T CA 0.713 62.999 62.100 0.310 0.000 1.139 88 T CB -0.479 68.542 68.868 0.255 0.000 0.871 88 T HN 0.212 nan 8.240 nan 0.000 0.454 89 L N 1.093 122.516 121.223 0.334 0.000 2.027 89 L HA -0.071 4.526 4.340 0.429 0.000 0.206 89 L C 2.947 179.939 176.870 0.203 0.000 1.074 89 L CA 1.358 56.359 54.840 0.267 0.000 0.745 89 L CB -0.790 41.382 42.059 0.187 0.000 0.898 89 L HN 0.253 nan 8.230 nan 0.000 0.433 90 N N 0.212 119.065 118.700 0.254 0.000 2.061 90 N HA -0.264 4.733 4.740 0.429 0.000 0.193 90 N C 1.733 177.431 175.510 0.313 0.000 1.030 90 N CA 1.702 54.937 53.050 0.307 0.000 0.856 90 N CB -0.301 38.380 38.487 0.325 0.000 1.023 90 N HN 0.431 nan 8.380 nan 0.000 0.424 91 E N 1.032 121.407 120.200 0.293 0.000 2.058 91 E HA -0.204 4.403 4.350 0.429 0.000 0.194 91 E C 1.941 178.669 176.600 0.212 0.000 0.997 91 E CA 1.132 57.711 56.400 0.297 0.000 0.801 91 E CB 0.026 29.891 29.700 0.274 0.000 0.746 91 E HN 0.136 nan 8.360 nan 0.000 0.450 92 K N 0.999 121.487 120.400 0.146 0.000 2.026 92 K HA -0.214 4.363 4.320 0.429 0.000 0.208 92 K C 2.376 178.955 176.600 -0.035 0.000 1.048 92 K CA 1.553 57.819 56.287 -0.036 0.000 0.929 92 K CB -0.292 31.979 32.500 -0.383 0.000 0.713 92 K HN 0.077 nan 8.250 nan 0.000 0.439 93 R N 0.398 120.902 120.500 0.007 0.000 2.081 93 R HA -0.071 4.527 4.340 0.429 0.000 0.235 93 R C 2.489 178.958 176.300 0.282 0.000 1.131 93 R CA 1.476 57.579 56.100 0.005 0.000 0.960 93 R CB -0.216 29.981 30.300 -0.172 0.000 0.856 93 R HN 0.220 nan 8.270 nan 0.000 0.436 94 I N 0.506 121.348 120.570 0.454 0.000 2.163 94 I HA -0.301 4.127 4.170 0.429 0.000 0.240 94 I C 2.335 178.603 176.117 0.251 0.000 1.081 94 I CA 1.122 62.733 61.300 0.518 0.000 1.353 94 I CB -0.242 38.063 38.000 0.509 0.000 1.054 94 I HN 0.226 nan 8.210 nan 0.000 0.407 95 L N 0.621 121.879 121.223 0.058 0.000 2.079 95 L HA -0.258 4.340 4.340 0.429 0.000 0.210 95 L C 2.673 179.531 176.870 -0.020 0.000 1.081 95 L CA 1.555 56.316 54.840 -0.131 0.000 0.752 95 L CB -0.404 41.552 42.059 -0.172 0.000 0.896 95 L HN 0.449 nan 8.230 nan 0.000 0.433 96 Q N -0.882 118.933 119.800 0.026 0.000 2.369 96 Q HA -0.054 4.543 4.340 0.429 0.000 0.206 96 Q C 1.659 177.698 176.000 0.065 0.000 0.963 96 Q CA 1.405 57.223 55.803 0.025 0.000 0.894 96 Q CB -0.242 28.486 28.738 -0.016 0.000 0.965 96 Q HN 0.329 nan 8.270 nan 0.000 0.475 97 A N 0.681 123.581 122.820 0.133 0.000 2.140 97 A HA 0.338 4.915 4.320 0.429 0.000 0.209 97 A C 0.882 178.669 177.584 0.339 0.000 1.181 97 A CA 0.260 52.383 52.037 0.144 0.000 0.824 97 A CB -0.005 18.975 19.000 -0.032 0.000 0.879 97 A HN 0.317 nan 8.150 nan 0.000 0.480 98 V N -1.151 118.986 119.914 0.372 0.000 3.083 98 V HA 0.609 4.987 4.120 0.429 0.000 0.306 98 V C -0.428 175.832 176.094 0.278 0.000 1.077 98 V CA -0.526 62.037 62.300 0.439 0.000 1.073 98 V CB 1.159 33.213 31.823 0.385 0.000 1.081 98 V HN 0.400 nan 8.190 nan 0.000 0.474 99 N N 1.352 120.221 118.700 0.281 0.000 2.655 99 N HA 0.537 5.535 4.740 0.429 0.000 0.277 99 N C -1.758 173.745 175.510 -0.013 0.000 1.177 99 N CA -0.358 52.762 53.050 0.116 0.000 0.882 99 N CB 1.348 39.913 38.487 0.130 0.000 1.481 99 N HN 0.839 nan 8.380 nan 0.000 0.547 100 F N 3.948 123.718 119.950 -0.300 0.000 2.672 100 F HA 0.486 5.271 4.527 0.431 0.000 0.311 100 F C -1.946 173.631 175.800 -0.372 0.000 1.113 100 F CA -1.621 56.122 58.000 -0.429 0.000 0.996 100 F CB 2.047 40.600 39.000 -0.746 0.000 1.286 100 F HN 0.280 nan 8.300 nan 0.000 0.441 101 P HA -0.090 nan 4.420 nan 0.000 0.219 101 P C 0.437 177.217 177.300 -0.866 0.000 1.146 101 P CA 1.544 63.971 63.100 -1.123 0.000 0.808 101 P CB -0.016 30.576 31.700 -1.846 0.000 0.779 102 F N -1.900 117.984 119.950 -0.110 0.000 2.647 102 F HA 0.285 5.070 4.527 0.431 0.000 0.300 102 F C 0.679 176.556 175.800 0.129 0.000 1.106 102 F CA -0.545 57.485 58.000 0.050 0.000 1.313 102 F CB -0.493 38.571 39.000 0.106 0.000 1.007 102 F HN -0.232 nan 8.300 nan 0.000 0.536 103 L N 0.503 121.849 121.223 0.205 0.000 2.322 103 L HA 0.453 5.050 4.340 0.429 0.000 0.281 103 L C 0.070 177.008 176.870 0.114 0.000 1.014 103 L CA -1.050 53.912 54.840 0.203 0.000 0.815 103 L CB 2.144 44.323 42.059 0.201 0.000 1.247 103 L HN -0.250 nan 8.230 nan 0.000 0.421 104 V N 4.394 124.390 119.914 0.136 0.000 2.788 104 V HA 0.013 4.390 4.120 0.429 0.000 0.307 104 V C 0.278 176.401 176.094 0.047 0.000 1.069 104 V CA -0.068 62.293 62.300 0.101 0.000 1.173 104 V CB 0.654 32.561 31.823 0.140 0.000 0.925 104 V HN 0.594 nan 8.190 nan 0.000 0.492 105 K N 6.037 126.468 120.400 0.052 0.000 2.276 105 K HA 0.273 4.851 4.320 0.429 0.000 0.285 105 K C -0.530 176.092 176.600 0.037 0.000 1.062 105 K CA -0.540 55.770 56.287 0.039 0.000 0.918 105 K CB 1.293 33.825 32.500 0.054 0.000 1.055 105 K HN 0.553 nan 8.250 nan 0.000 0.477 106 L N 4.479 125.706 121.223 0.007 0.000 2.315 106 L HA 0.062 4.659 4.340 0.429 0.000 0.283 106 L C 1.203 178.077 176.870 0.007 0.000 1.089 106 L CA 0.520 55.352 54.840 -0.013 0.000 0.833 106 L CB 0.466 42.508 42.059 -0.029 0.000 1.170 106 L HN 0.492 nan 8.230 nan 0.000 0.442 107 E N 5.110 125.293 120.200 -0.029 0.000 2.051 107 E HA 0.038 4.645 4.350 0.429 0.000 0.189 107 E C -0.275 176.443 176.600 0.196 0.000 0.979 107 E CA 1.197 57.634 56.400 0.061 0.000 0.803 107 E CB 0.012 29.722 29.700 0.017 0.000 0.761 107 E HN 0.626 nan 8.360 nan 0.000 0.451 108 F N -1.861 118.074 119.950 -0.025 0.000 2.807 108 F HA 0.490 5.273 4.527 0.427 0.000 0.316 108 F C -0.907 174.945 175.800 0.087 0.000 1.162 108 F CA -1.333 56.677 58.000 0.016 0.000 0.910 108 F CB 0.931 39.936 39.000 0.008 0.000 1.314 108 F HN -0.200 nan 8.300 nan 0.000 0.454 109 S N 0.877 116.776 115.700 0.332 0.000 2.599 109 S HA 0.960 5.688 4.470 0.429 0.000 0.287 109 S C -1.244 173.705 174.600 0.582 0.000 1.105 109 S CA -0.538 57.851 58.200 0.315 0.000 0.899 109 S CB 2.577 65.822 63.200 0.076 0.000 1.100 109 S HN 1.678 nan 8.310 nan 0.000 0.482 110 F N -1.683 118.510 119.950 0.405 0.000 2.877 110 F HA 0.837 5.620 4.527 0.427 0.000 0.319 110 F C -1.711 174.336 175.800 0.412 0.000 1.174 110 F CA -1.104 57.105 58.000 0.347 0.000 0.903 110 F CB 0.933 40.046 39.000 0.188 0.000 1.357 110 F HN 0.932 nan 8.300 nan 0.000 0.472 111 K N -0.063 120.561 120.400 0.374 0.000 2.536 111 K HA 0.720 5.297 4.320 0.429 0.000 0.269 111 K C -2.225 174.548 176.600 0.288 0.000 0.965 111 K CA -0.702 55.677 56.287 0.153 0.000 0.860 111 K CB 2.953 35.438 32.500 -0.025 0.000 1.423 111 K HN 0.819 nan 8.250 nan 0.000 0.438 112 D N -0.127 120.411 120.400 0.230 0.000 2.904 112 D HA 0.230 5.127 4.640 0.429 0.000 0.290 112 D C 0.221 176.585 176.300 0.107 0.000 1.180 112 D CA -0.549 53.589 54.000 0.231 0.000 1.065 112 D CB -0.010 40.993 40.800 0.339 0.000 1.386 112 D HN 0.435 nan 8.370 nan 0.000 0.599 113 N N -0.647 118.117 118.700 0.107 0.000 2.149 113 N HA -0.086 4.911 4.740 0.429 0.000 0.188 113 N C 1.402 176.917 175.510 0.008 0.000 1.019 113 N CA 1.494 54.579 53.050 0.059 0.000 0.857 113 N CB -0.226 38.300 38.487 0.065 0.000 0.997 113 N HN 0.348 nan 8.380 nan 0.000 0.426 114 S N -0.315 115.382 115.700 -0.005 0.000 2.502 114 S HA 0.202 4.929 4.470 0.429 0.000 0.228 114 S C 0.322 174.805 174.600 -0.195 0.000 1.061 114 S CA -0.095 58.065 58.200 -0.067 0.000 0.935 114 S CB 0.445 63.629 63.200 -0.028 0.000 0.809 114 S HN 0.290 nan 8.310 nan 0.000 0.510 115 N N 0.466 119.009 118.700 -0.261 0.000 2.405 115 N HA 0.537 5.534 4.740 0.429 0.000 0.285 115 N C -1.400 173.660 175.510 -0.751 0.000 1.262 115 N CA -0.466 52.250 53.050 -0.558 0.000 0.773 115 N CB 1.394 39.427 38.487 -0.757 0.000 1.490 115 N HN 0.056 nan 8.380 nan 0.000 0.486 116 L N 0.960 121.604 121.223 -0.966 0.000 2.334 116 L HA 0.545 5.142 4.340 0.429 0.000 0.276 116 L C -1.149 175.113 176.870 -1.014 0.000 1.014 116 L CA -0.790 53.428 54.840 -1.037 0.000 0.815 116 L CB 0.868 42.153 42.059 -1.291 0.000 1.268 116 L HN 0.421 nan 8.230 nan 0.000 0.428 117 Y N 2.001 121.959 120.300 -0.571 0.000 2.406 117 Y HA 0.592 5.398 4.550 0.427 0.000 0.340 117 Y C -0.268 175.488 175.900 -0.240 0.000 0.975 117 Y CA -0.666 57.095 58.100 -0.565 0.000 1.056 117 Y CB 2.133 39.834 38.460 -1.264 0.000 1.210 117 Y HN 0.406 nan 8.280 nan 0.000 0.448 118 M N 3.918 123.494 119.600 -0.041 0.000 2.134 118 M HA 0.450 5.188 4.480 0.429 0.000 0.310 118 M C -1.367 174.840 176.300 -0.155 0.000 0.966 118 M CA -0.764 54.516 55.300 -0.033 0.000 0.922 118 M CB 1.670 34.295 32.600 0.042 0.000 1.537 118 M HN 0.321 nan 8.290 nan 0.000 0.424 119 V N 5.162 124.872 119.914 -0.340 0.000 2.334 119 V HA 0.391 4.769 4.120 0.429 0.000 0.267 119 V C 0.094 175.975 176.094 -0.355 0.000 1.040 119 V CA -0.151 61.836 62.300 -0.521 0.000 0.866 119 V CB 0.634 31.725 31.823 -1.220 0.000 1.019 119 V HN 0.892 nan 8.190 nan 0.000 0.468 120 M N 2.561 122.105 119.600 -0.094 0.000 2.471 120 M HA 0.434 5.171 4.480 0.429 0.000 0.309 120 M C 0.389 176.818 176.300 0.215 0.000 1.186 120 M CA -0.511 54.815 55.300 0.042 0.000 1.008 120 M CB 1.256 33.904 32.600 0.080 0.000 1.551 120 M HN 0.614 nan 8.290 nan 0.000 0.477 121 E N 1.041 121.376 120.200 0.225 0.000 2.465 121 E HA -0.100 4.507 4.350 0.429 0.000 0.260 121 E C -1.453 175.314 176.600 0.279 0.000 0.980 121 E CA -0.041 56.520 56.400 0.269 0.000 0.927 121 E CB 0.494 30.296 29.700 0.170 0.000 0.934 121 E HN 0.437 nan 8.360 nan 0.000 0.459 122 Y N 4.919 125.313 120.300 0.157 0.000 2.436 122 Y HA 0.235 5.042 4.550 0.428 0.000 0.336 122 Y C -0.915 175.075 175.900 0.150 0.000 1.049 122 Y CA -0.646 57.535 58.100 0.135 0.000 1.294 122 Y CB 0.659 39.188 38.460 0.115 0.000 1.179 122 Y HN 0.255 nan 8.280 nan 0.000 0.520 123 V N 10.573 130.385 119.914 -0.171 0.000 2.294 123 V HA 0.205 4.583 4.120 0.429 0.000 0.272 123 V C -1.583 174.286 176.094 -0.376 0.000 1.027 123 V CA -1.274 60.904 62.300 -0.203 0.000 0.823 123 V CB 1.096 32.937 31.823 0.030 0.000 1.030 123 V HN 0.753 nan 8.190 nan 0.000 0.457 124 P HA -0.011 nan 4.420 nan 0.000 0.233 124 P C 1.520 178.902 177.300 0.137 0.000 1.167 124 P CA 0.804 63.737 63.100 -0.279 0.000 0.770 124 P CB 0.414 32.059 31.700 -0.091 0.000 0.837 125 G N -0.082 108.753 108.800 0.059 0.000 2.509 125 G HA2 0.186 4.403 3.960 0.429 0.000 0.218 125 G HA3 0.186 4.403 3.960 0.429 0.000 0.218 125 G C 0.883 175.824 174.900 0.068 0.000 1.124 125 G CA 0.577 45.726 45.100 0.082 0.000 0.776 125 G HN 0.645 nan 8.290 nan 0.000 0.547 126 G N -0.553 108.120 108.800 -0.212 0.000 2.728 126 G HA2 -0.145 4.072 3.960 0.429 0.000 0.294 126 G HA3 -0.145 4.072 3.960 0.429 0.000 0.294 126 G C -0.467 174.349 174.900 -0.140 0.000 1.342 126 G CA -0.360 44.317 45.100 -0.705 0.000 0.866 126 G HN 0.483 nan 8.290 nan 0.000 0.534 127 E N -0.129 119.999 120.200 -0.119 0.000 2.354 127 E HA 0.336 4.943 4.350 0.429 0.000 0.269 127 E C 1.693 178.434 176.600 0.235 0.000 1.036 127 E CA -0.149 56.317 56.400 0.109 0.000 0.876 127 E CB 1.102 30.900 29.700 0.163 0.000 1.009 127 E HN 0.564 nan 8.360 nan 0.000 0.416 128 M N 3.334 123.075 119.600 0.234 0.000 2.195 128 M HA -0.209 4.528 4.480 0.429 0.000 0.260 128 M C 1.647 178.127 176.300 0.300 0.000 1.066 128 M CA 1.613 57.078 55.300 0.275 0.000 1.089 128 M CB -0.104 32.568 32.600 0.120 0.000 1.377 128 M HN 0.709 nan 8.290 nan 0.000 0.411 129 F N 0.744 120.759 119.950 0.108 0.000 2.091 129 F HA -0.269 4.515 4.527 0.428 0.000 0.299 129 F C 2.229 178.046 175.800 0.029 0.000 1.103 129 F CA 2.375 60.414 58.000 0.065 0.000 1.228 129 F CB -0.553 38.480 39.000 0.055 0.000 0.984 129 F HN 0.182 nan 8.300 nan 0.000 0.477 130 S N -0.701 115.021 115.700 0.037 0.000 2.368 130 S HA -0.190 4.537 4.470 0.429 0.000 0.224 130 S C 1.863 176.332 174.600 -0.219 0.000 1.029 130 S CA 1.181 59.288 58.200 -0.155 0.000 0.988 130 S CB -0.687 62.405 63.200 -0.180 0.000 0.838 130 S HN 0.529 nan 8.310 nan 0.000 0.462 131 H N 0.661 119.740 119.070 0.015 0.000 2.353 131 H HA 0.011 4.824 4.556 0.428 0.000 0.300 131 H C 2.272 177.616 175.328 0.026 0.000 1.090 131 H CA 1.315 57.385 56.048 0.037 0.000 1.327 131 H CB -0.608 29.249 29.762 0.159 0.000 1.383 131 H HN 0.235 nan 8.280 nan 0.000 0.508 132 L N 1.289 122.572 121.223 0.099 0.000 1.994 132 L HA -0.144 4.453 4.340 0.429 0.000 0.208 132 L C 2.515 179.200 176.870 -0.309 0.000 1.071 132 L CA 1.505 56.168 54.840 -0.296 0.000 0.745 132 L CB -0.373 41.408 42.059 -0.463 0.000 0.892 132 L HN -0.048 nan 8.230 nan 0.000 0.431 133 R N -0.243 120.027 120.500 -0.384 0.000 2.103 133 R HA -0.201 4.396 4.340 0.429 0.000 0.242 133 R C 2.435 178.609 176.300 -0.211 0.000 1.142 133 R CA 1.811 57.692 56.100 -0.364 0.000 0.960 133 R CB -0.826 29.154 30.300 -0.534 0.000 0.858 133 R HN 0.477 nan 8.270 nan 0.000 0.439 134 R N 0.495 120.895 120.500 -0.167 0.000 2.066 134 R HA -0.038 4.560 4.340 0.429 0.000 0.232 134 R C 2.254 178.508 176.300 -0.077 0.000 1.131 134 R CA 1.351 57.388 56.100 -0.106 0.000 0.955 134 R CB -0.169 30.077 30.300 -0.091 0.000 0.851 134 R HN 0.146 nan 8.270 nan 0.000 0.432 135 I N -0.569 119.966 120.570 -0.060 0.000 2.617 135 I HA 0.041 4.468 4.170 0.429 0.000 0.256 135 I C 1.717 177.803 176.117 -0.052 0.000 1.167 135 I CA 0.936 62.218 61.300 -0.030 0.000 1.469 135 I CB 0.197 38.225 38.000 0.047 0.000 1.098 135 I HN 0.622 nan 8.210 nan 0.000 0.436 136 G N 1.606 110.345 108.800 -0.102 0.000 4.391 136 G HA2 -0.243 3.974 3.960 0.429 0.000 0.210 136 G HA3 -0.243 3.974 3.960 0.429 0.000 0.210 136 G C 0.458 175.267 174.900 -0.152 0.000 1.547 136 G CA 0.069 45.108 45.100 -0.102 0.000 1.103 136 G HN 0.465 nan 8.290 nan 0.000 0.637 137 R N -0.738 119.683 120.500 -0.132 0.000 2.739 137 R HA 0.738 5.335 4.340 0.429 0.000 0.271 137 R C -1.298 174.987 176.300 -0.025 0.000 1.010 137 R CA -1.006 54.984 56.100 -0.182 0.000 0.897 137 R CB 0.870 31.114 30.300 -0.093 0.000 1.236 137 R HN 0.247 nan 8.270 nan 0.000 0.466 138 F N 1.071 121.054 119.950 0.054 0.000 2.399 138 F HA 0.362 5.146 4.527 0.428 0.000 0.334 138 F C 1.104 176.914 175.800 0.015 0.000 1.097 138 F CA -1.140 56.917 58.000 0.094 0.000 1.076 138 F CB 1.686 40.814 39.000 0.212 0.000 1.162 138 F HN 0.747 nan 8.300 nan 0.000 0.495 139 S N 1.323 117.100 115.700 0.127 0.000 2.572 139 S HA 0.028 4.755 4.470 0.429 0.000 0.267 139 S C 0.979 175.584 174.600 0.008 0.000 1.361 139 S CA -0.373 57.787 58.200 -0.066 0.000 1.009 139 S CB 0.503 63.502 63.200 -0.334 0.000 0.888 139 S HN 0.697 nan 8.310 nan 0.000 0.553 140 E N 1.428 121.620 120.200 -0.012 0.000 2.077 140 E HA -0.094 4.513 4.350 0.429 0.000 0.193 140 E C -0.745 175.822 176.600 -0.055 0.000 0.989 140 E CA 1.321 57.768 56.400 0.078 0.000 0.800 140 E CB -1.387 28.389 29.700 0.128 0.000 0.746 140 E HN 0.597 nan 8.360 nan 0.000 0.452 141 P HA -0.165 nan 4.420 nan 0.000 0.215 141 P C 0.888 178.144 177.300 -0.073 0.000 1.153 141 P CA 1.395 64.372 63.100 -0.205 0.000 0.853 141 P CB -0.070 31.495 31.700 -0.224 0.000 0.788 142 H N -1.069 117.905 119.070 -0.159 0.000 2.326 142 H HA -0.004 4.809 4.556 0.429 0.000 0.301 142 H C 2.023 177.254 175.328 -0.162 0.000 1.081 142 H CA 0.701 56.595 56.048 -0.257 0.000 1.334 142 H CB -0.324 29.290 29.762 -0.247 0.000 1.385 142 H HN 0.056 nan 8.280 nan 0.000 0.504 143 A N 1.486 124.461 122.820 0.259 0.000 1.908 143 A HA -0.227 4.351 4.320 0.429 0.000 0.218 143 A C 2.278 180.079 177.584 0.361 0.000 1.181 143 A CA 1.690 53.985 52.037 0.430 0.000 0.627 143 A CB -0.589 18.676 19.000 0.442 0.000 0.818 143 A HN 0.344 nan 8.150 nan 0.000 0.445 144 R N -1.608 118.982 120.500 0.151 0.000 2.096 144 R HA -0.156 4.441 4.340 0.429 0.000 0.235 144 R C 1.976 178.279 176.300 0.006 0.000 1.127 144 R CA 1.786 57.811 56.100 -0.124 0.000 0.968 144 R CB -0.464 29.320 30.300 -0.859 0.000 0.861 144 R HN 0.513 nan 8.270 nan 0.000 0.440 145 F N 0.647 120.451 119.950 -0.243 0.000 2.102 145 F HA -0.241 4.547 4.527 0.435 0.000 0.298 145 F C 1.402 177.034 175.800 -0.281 0.000 1.105 145 F CA 1.526 59.312 58.000 -0.358 0.000 1.239 145 F CB -0.394 38.266 39.000 -0.568 0.000 0.991 145 F HN -0.008 nan 8.300 nan 0.000 0.474 146 Y N 0.487 120.740 120.300 -0.079 0.000 2.200 146 Y HA -0.006 4.800 4.550 0.427 0.000 0.290 146 Y C 2.657 178.515 175.900 -0.070 0.000 1.137 146 Y CA 0.736 58.740 58.100 -0.160 0.000 1.163 146 Y CB -1.624 36.863 38.460 0.046 0.000 0.988 146 Y HN 0.168 nan 8.280 nan 0.000 0.518 147 A N 0.155 123.152 122.820 0.296 0.000 1.933 147 A HA -0.106 4.471 4.320 0.429 0.000 0.218 147 A C 2.472 180.256 177.584 0.333 0.000 1.175 147 A CA 1.815 54.091 52.037 0.398 0.000 0.628 147 A CB -1.140 18.265 19.000 0.675 0.000 0.814 147 A HN 0.388 nan 8.150 nan 0.000 0.444 148 A N -0.673 122.279 122.820 0.219 0.000 1.930 148 A HA -0.177 4.401 4.320 0.429 0.000 0.217 148 A C 2.092 179.713 177.584 0.061 0.000 1.175 148 A CA 1.548 53.632 52.037 0.077 0.000 0.627 148 A CB -0.493 18.321 19.000 -0.311 0.000 0.815 148 A HN 0.659 nan 8.150 nan 0.000 0.443 149 Q N -0.575 119.086 119.800 -0.232 0.000 2.119 149 Q HA -0.100 4.497 4.340 0.429 0.000 0.201 149 Q C 1.884 177.773 176.000 -0.185 0.000 0.972 149 Q CA 1.171 56.675 55.803 -0.499 0.000 0.847 149 Q CB -0.232 27.916 28.738 -0.982 0.000 0.903 149 Q HN 0.582 nan 8.270 nan 0.000 0.433 150 I N 0.102 120.593 120.570 -0.131 0.000 2.315 150 I HA -0.185 4.242 4.170 0.429 0.000 0.248 150 I C 2.288 178.274 176.117 -0.218 0.000 1.117 150 I CA 0.954 62.096 61.300 -0.263 0.000 1.404 150 I CB -1.113 36.713 38.000 -0.291 0.000 1.071 150 I HN 0.050 nan 8.210 nan 0.000 0.419 151 V N 1.192 121.160 119.914 0.091 0.000 2.287 151 V HA -0.270 4.107 4.120 0.429 0.000 0.248 151 V C 2.652 178.880 176.094 0.223 0.000 1.053 151 V CA 1.611 64.075 62.300 0.273 0.000 1.027 151 V CB -0.595 31.346 31.823 0.196 0.000 0.646 151 V HN 0.321 nan 8.190 nan 0.000 0.447 152 L N -0.408 120.963 121.223 0.247 0.000 2.083 152 L HA -0.182 4.415 4.340 0.429 0.000 0.209 152 L C 2.604 179.649 176.870 0.291 0.000 1.083 152 L CA 1.970 57.019 54.840 0.348 0.000 0.752 152 L CB -0.936 41.486 42.059 0.606 0.000 0.899 152 L HN 0.379 nan 8.230 nan 0.000 0.433 153 T N -0.536 114.179 114.554 0.269 0.000 2.777 153 T HA -0.106 4.501 4.350 0.429 0.000 0.266 153 T C 1.648 176.343 174.700 -0.009 0.000 1.040 153 T CA 1.040 63.182 62.100 0.070 0.000 1.141 153 T CB -0.186 68.773 68.868 0.152 0.000 0.868 153 T HN 0.065 nan 8.240 nan 0.000 0.444 154 F N 1.610 121.435 119.950 -0.207 0.000 2.234 154 F HA 0.084 4.858 4.527 0.412 0.000 0.299 154 F C 2.425 177.923 175.800 -0.503 0.000 1.087 154 F CA 0.167 57.807 58.000 -0.600 0.000 1.340 154 F CB -0.898 37.501 39.000 -1.001 0.000 1.031 154 F HN 0.286 nan 8.300 nan 0.000 0.500 155 E N -0.622 119.633 120.200 0.091 0.000 2.077 155 E HA -0.296 4.312 4.350 0.429 0.000 0.193 155 E C 2.284 178.882 176.600 -0.003 0.000 0.989 155 E CA 1.364 57.826 56.400 0.103 0.000 0.800 155 E CB -0.476 29.286 29.700 0.104 0.000 0.746 155 E HN 0.426 nan 8.360 nan 0.000 0.452 156 Y N 1.108 121.263 120.300 -0.241 0.000 2.089 156 Y HA -0.211 4.478 4.550 0.232 0.000 0.282 156 Y C 1.985 177.731 175.900 -0.257 0.000 1.139 156 Y CA 1.909 59.794 58.100 -0.358 0.000 1.123 156 Y CB -0.404 37.435 38.460 -1.034 0.000 0.980 156 Y HN 0.018 nan 8.280 nan 0.000 0.493 157 L N -0.541 120.529 121.223 -0.255 0.000 2.012 157 L HA -0.295 4.303 4.340 0.429 0.000 0.210 157 L C 2.477 179.233 176.870 -0.190 0.000 1.073 157 L CA 2.015 56.708 54.840 -0.245 0.000 0.748 157 L CB -0.858 41.210 42.059 0.015 0.000 0.891 157 L HN 0.404 nan 8.230 nan 0.000 0.431 158 H N -1.110 117.851 119.070 -0.182 0.000 2.423 158 H HA -0.119 4.691 4.556 0.423 0.000 0.297 158 H C 2.518 177.741 175.328 -0.174 0.000 1.075 158 H CA 1.017 56.971 56.048 -0.157 0.000 1.342 158 H CB 0.092 29.822 29.762 -0.054 0.000 1.395 158 H HN 0.422 nan 8.280 nan 0.000 0.530 159 S N 0.995 116.647 115.700 -0.080 0.000 2.447 159 S HA -0.071 4.656 4.470 0.429 0.000 0.233 159 S C 1.687 176.137 174.600 -0.251 0.000 1.006 159 S CA 0.679 58.799 58.200 -0.133 0.000 0.957 159 S CB -0.318 62.809 63.200 -0.121 0.000 0.773 159 S HN 0.349 nan 8.310 nan 0.000 0.507 160 L N 1.161 122.134 121.223 -0.417 0.000 2.611 160 L HA 0.211 4.809 4.340 0.429 0.000 0.229 160 L C -0.192 176.394 176.870 -0.472 0.000 1.137 160 L CA 0.008 54.486 54.840 -0.604 0.000 0.901 160 L CB -0.579 40.798 42.059 -1.136 0.000 1.098 160 L HN 0.161 nan 8.230 nan 0.000 0.456 161 D N 0.677 120.907 120.400 -0.283 0.000 2.870 161 D HA -0.168 4.729 4.640 0.429 0.000 0.228 161 D C -0.171 176.006 176.300 -0.206 0.000 1.147 161 D CA 0.822 54.698 54.000 -0.207 0.000 0.757 161 D CB -1.361 39.335 40.800 -0.173 0.000 1.091 161 D HN 0.297 nan 8.370 nan 0.000 0.429 162 L N 0.611 121.716 121.223 -0.197 0.000 2.296 162 L HA 0.524 5.121 4.340 0.429 0.000 0.286 162 L C 0.798 177.661 176.870 -0.012 0.000 1.023 162 L CA -0.723 54.055 54.840 -0.104 0.000 0.812 162 L CB 1.481 43.479 42.059 -0.103 0.000 1.223 162 L HN -0.113 nan 8.230 nan 0.000 0.421 163 I N 2.120 122.674 120.570 -0.027 0.000 2.377 163 I HA 0.127 4.554 4.170 0.429 0.000 0.293 163 I C 0.172 176.307 176.117 0.029 0.000 0.987 163 I CA -0.511 60.758 61.300 -0.053 0.000 1.185 163 I CB 1.661 39.594 38.000 -0.111 0.000 1.341 163 I HN 0.599 nan 8.210 nan 0.000 0.455 164 Y N 6.242 126.461 120.300 -0.135 0.000 2.201 164 Y HA 0.042 4.847 4.550 0.426 0.000 0.292 164 Y C 1.512 177.368 175.900 -0.074 0.000 1.119 164 Y CA 1.029 59.041 58.100 -0.147 0.000 1.127 164 Y CB 0.208 38.603 38.460 -0.108 0.000 1.019 164 Y HN 0.558 nan 8.280 nan 0.000 0.514 165 R N -0.303 120.075 120.500 -0.203 0.000 3.954 165 R HA -0.218 4.379 4.340 0.429 0.000 0.422 165 R C -0.620 175.559 176.300 -0.201 0.000 1.091 165 R CA 1.080 57.076 56.100 -0.174 0.000 1.168 165 R CB -2.077 28.162 30.300 -0.103 0.000 1.752 165 R HN 0.411 nan 8.270 nan 0.000 0.547 166 D N 0.143 120.261 120.400 -0.470 0.000 2.914 166 D HA 0.136 5.034 4.640 0.429 0.000 0.349 166 D C -0.849 175.444 176.300 -0.011 0.000 1.540 166 D CA -0.423 53.446 54.000 -0.218 0.000 0.778 166 D CB 0.385 41.081 40.800 -0.174 0.000 1.213 166 D HN 0.042 nan 8.370 nan 0.000 0.451 167 L N 2.302 123.691 121.223 0.276 0.000 2.513 167 L HA 0.258 4.855 4.340 0.429 0.000 0.272 167 L C -0.119 176.690 176.870 -0.101 0.000 1.187 167 L CA 0.975 56.041 54.840 0.378 0.000 0.895 167 L CB -0.202 42.180 42.059 0.538 0.000 1.147 167 L HN 0.206 nan 8.230 nan 0.000 0.483 168 K N 3.196 123.500 120.400 -0.161 0.000 2.639 168 K HA 0.382 4.959 4.320 0.429 0.000 0.279 168 K C -2.794 173.754 176.600 -0.087 0.000 0.976 168 K CA -1.344 54.648 56.287 -0.492 0.000 0.861 168 K CB 0.690 32.813 32.500 -0.628 0.000 1.436 168 K HN 0.059 nan 8.250 nan 0.000 0.400 169 P HA -0.173 nan 4.420 nan 0.000 0.219 169 P C 0.424 177.830 177.300 0.176 0.000 1.146 169 P CA 1.299 64.507 63.100 0.180 0.000 0.808 169 P CB 0.141 32.036 31.700 0.324 0.000 0.779 170 E N -0.622 119.627 120.200 0.082 0.000 2.267 170 E HA -0.149 4.458 4.350 0.429 0.000 0.197 170 E C 1.272 177.920 176.600 0.080 0.000 0.998 170 E CA 0.943 57.360 56.400 0.028 0.000 0.830 170 E CB -0.645 28.964 29.700 -0.153 0.000 0.751 170 E HN 0.261 nan 8.360 nan 0.000 0.491 171 N N -0.461 118.290 118.700 0.085 0.000 2.236 171 N HA 0.115 5.112 4.740 0.429 0.000 0.196 171 N C -0.670 174.927 175.510 0.145 0.000 1.114 171 N CA 0.151 53.282 53.050 0.135 0.000 0.859 171 N CB 0.594 39.188 38.487 0.177 0.000 0.982 171 N HN 0.098 nan 8.380 nan 0.000 0.493 172 L N 1.707 123.000 121.223 0.117 0.000 2.283 172 L HA 0.420 5.018 4.340 0.429 0.000 0.281 172 L C -0.266 176.659 176.870 0.091 0.000 1.033 172 L CA -0.422 54.470 54.840 0.087 0.000 0.848 172 L CB 0.942 43.024 42.059 0.039 0.000 1.226 172 L HN -0.205 nan 8.230 nan 0.000 0.429 173 L N 3.981 125.271 121.223 0.112 0.000 2.395 173 L HA 0.395 4.993 4.340 0.429 0.000 0.269 173 L C -0.017 176.890 176.870 0.061 0.000 1.133 173 L CA -0.673 54.234 54.840 0.112 0.000 0.812 173 L CB 1.294 43.444 42.059 0.152 0.000 1.125 173 L HN 0.388 nan 8.230 nan 0.000 0.452 174 I N 2.102 122.690 120.570 0.031 0.000 2.304 174 I HA 0.149 4.576 4.170 0.429 0.000 0.291 174 I C 0.053 176.144 176.117 -0.044 0.000 1.018 174 I CA -0.607 60.663 61.300 -0.049 0.000 1.260 174 I CB 0.656 38.544 38.000 -0.186 0.000 1.390 174 I HN 0.580 nan 8.210 nan 0.000 0.475 175 D N 6.009 126.403 120.400 -0.011 0.000 2.433 175 D HA 0.038 4.935 4.640 0.429 0.000 0.255 175 D C 0.595 176.849 176.300 -0.075 0.000 1.226 175 D CA -0.337 53.651 54.000 -0.020 0.000 1.015 175 D CB 0.783 41.595 40.800 0.020 0.000 1.091 175 D HN 0.235 nan 8.370 nan 0.000 0.527 176 Q N -0.951 118.791 119.800 -0.097 0.000 2.488 176 Q HA -0.047 4.550 4.340 0.429 0.000 0.211 176 Q C 1.156 177.083 176.000 -0.122 0.000 0.967 176 Q CA 0.859 56.572 55.803 -0.150 0.000 0.926 176 Q CB -0.130 28.451 28.738 -0.262 0.000 0.992 176 Q HN 0.617 nan 8.270 nan 0.000 0.506 177 Q N -1.347 118.427 119.800 -0.043 0.000 2.319 177 Q HA 0.183 4.780 4.340 0.429 0.000 0.202 177 Q C 0.577 176.634 176.000 0.094 0.000 0.896 177 Q CA 0.363 56.191 55.803 0.043 0.000 0.942 177 Q CB 0.712 29.510 28.738 0.100 0.000 1.083 177 Q HN 0.462 nan 8.270 nan 0.000 0.510 178 G N 0.290 109.060 108.800 -0.050 0.000 2.159 178 G HA2 -0.288 3.930 3.960 0.429 0.000 0.256 178 G HA3 -0.288 3.930 3.960 0.429 0.000 0.256 178 G C -0.363 174.538 174.900 0.002 0.000 0.977 178 G CA -0.043 44.928 45.100 -0.215 0.000 0.652 178 G HN 0.269 nan 8.290 nan 0.000 0.531 179 Y N -0.337 120.014 120.300 0.085 0.000 2.432 179 Y HA 0.692 5.499 4.550 0.428 0.000 0.322 179 Y C 1.358 177.309 175.900 0.086 0.000 1.246 179 Y CA -1.096 57.090 58.100 0.143 0.000 1.268 179 Y CB 0.796 39.353 38.460 0.162 0.000 1.276 179 Y HN 0.118 nan 8.280 nan 0.000 0.499 180 I N 2.396 123.091 120.570 0.209 0.000 2.575 180 I HA 0.100 4.527 4.170 0.429 0.000 0.285 180 I C -0.397 175.855 176.117 0.225 0.000 1.085 180 I CA -0.226 61.150 61.300 0.127 0.000 1.403 180 I CB 0.487 38.493 38.000 0.009 0.000 1.409 180 I HN 0.349 nan 8.210 nan 0.000 0.557 181 Q N 5.696 125.593 119.800 0.163 0.000 2.320 181 Q HA 0.343 4.940 4.340 0.429 0.000 0.268 181 Q C -0.989 175.113 176.000 0.170 0.000 1.023 181 Q CA -0.659 55.248 55.803 0.175 0.000 0.744 181 Q CB 2.305 31.125 28.738 0.137 0.000 1.246 181 Q HN 0.372 nan 8.270 nan 0.000 0.462 182 V N 2.462 122.492 119.914 0.193 0.000 2.508 182 V HA 0.261 4.638 4.120 0.429 0.000 0.281 182 V C 0.691 176.971 176.094 0.309 0.000 1.041 182 V CA 0.337 62.747 62.300 0.184 0.000 1.016 182 V CB 1.201 33.070 31.823 0.076 0.000 0.984 182 V HN 0.697 nan 8.190 nan 0.000 0.478 183 T N 2.462 117.200 114.554 0.306 0.000 2.883 183 T HA 0.459 5.067 4.350 0.429 0.000 0.284 183 T C -0.610 174.344 174.700 0.423 0.000 1.041 183 T CA -0.211 62.105 62.100 0.361 0.000 1.007 183 T CB 1.200 70.216 68.868 0.248 0.000 1.220 183 T HN 0.909 nan 8.240 nan 0.000 0.552 184 D N 0.469 121.095 120.400 0.377 0.000 3.729 184 D HA -0.151 4.746 4.640 0.429 0.000 0.242 184 D C -0.593 175.894 176.300 0.312 0.000 1.091 184 D CA 0.357 54.510 54.000 0.255 0.000 1.096 184 D CB -1.204 39.649 40.800 0.088 0.000 0.901 184 D HN 0.411 nan 8.370 nan 0.000 0.416 185 F N 0.642 120.683 119.950 0.152 0.000 2.660 185 F HA 0.352 5.136 4.527 0.427 0.000 0.297 185 F C 2.228 178.045 175.800 0.028 0.000 1.132 185 F CA 0.322 58.429 58.000 0.178 0.000 1.372 185 F CB 0.386 39.533 39.000 0.246 0.000 1.003 185 F HN 0.377 nan 8.300 nan 0.000 0.524 186 G N -0.365 108.416 108.800 -0.031 0.000 2.462 186 G HA2 -0.263 3.954 3.960 0.429 0.000 0.220 186 G HA3 -0.263 3.954 3.960 0.429 0.000 0.220 186 G C 1.177 175.893 174.900 -0.307 0.000 1.121 186 G CA 0.792 45.783 45.100 -0.180 0.000 0.758 186 G HN 0.299 nan 8.290 nan 0.000 0.559 187 F N 1.029 120.895 119.950 -0.140 0.000 2.678 187 F HA 0.587 5.369 4.527 0.426 0.000 0.305 187 F C 1.506 177.155 175.800 -0.252 0.000 1.090 187 F CA -1.221 56.588 58.000 -0.317 0.000 1.272 187 F CB -0.249 38.573 39.000 -0.297 0.000 1.060 187 F HN 0.139 nan 8.300 nan 0.000 0.576 188 A N 1.318 124.147 122.820 0.015 0.000 2.445 188 A HA 0.404 4.981 4.320 0.429 0.000 0.242 188 A C 0.319 177.994 177.584 0.153 0.000 1.075 188 A CA 0.020 52.114 52.037 0.096 0.000 0.777 188 A CB 0.257 19.425 19.000 0.281 0.000 1.013 188 A HN 0.286 nan 8.150 nan 0.000 0.493 189 K N 0.843 121.320 120.400 0.129 0.000 2.501 189 K HA 0.407 4.984 4.320 0.429 0.000 0.252 189 K C -0.773 175.882 176.600 0.091 0.000 0.934 189 K CA -0.667 55.705 56.287 0.141 0.000 0.797 189 K CB 1.705 34.265 32.500 0.100 0.000 1.270 189 K HN 0.789 nan 8.250 nan 0.000 0.431 190 R N 2.889 123.461 120.500 0.119 0.000 2.221 190 R HA 0.487 5.084 4.340 0.429 0.000 0.327 190 R C -1.577 174.740 176.300 0.029 0.000 1.033 190 R CA -0.385 55.710 56.100 -0.008 0.000 0.887 190 R CB 1.119 31.324 30.300 -0.159 0.000 1.057 190 R HN 0.323 nan 8.270 nan 0.000 0.455 191 V N 4.935 124.828 119.914 -0.036 0.000 2.903 191 V HA 0.247 4.624 4.120 0.429 0.000 0.289 191 V C -1.657 174.395 176.094 -0.070 0.000 1.355 191 V CA -0.890 61.394 62.300 -0.027 0.000 0.953 191 V CB 2.208 34.013 31.823 -0.030 0.000 1.102 191 V HN 0.822 nan 8.190 nan 0.000 0.435 192 K N 4.992 125.364 120.400 -0.047 0.000 2.211 192 K HA 0.759 5.337 4.320 0.429 0.000 0.275 192 K C 0.687 177.250 176.600 -0.062 0.000 1.024 192 K CA 0.310 56.563 56.287 -0.057 0.000 0.887 192 K CB 1.551 34.033 32.500 -0.030 0.000 1.084 192 K HN 1.418 nan 8.250 nan 0.000 0.463 193 G N 2.986 111.732 108.800 -0.090 0.000 2.527 193 G HA2 -0.292 3.925 3.960 0.429 0.000 0.262 193 G HA3 -0.292 3.925 3.960 0.429 0.000 0.262 193 G C -0.622 174.163 174.900 -0.191 0.000 1.153 193 G CA -0.543 44.492 45.100 -0.108 0.000 0.954 193 G HN 0.584 nan 8.290 nan 0.000 0.552 194 R N -0.007 120.345 120.500 -0.247 0.000 2.664 194 R HA 0.718 5.316 4.340 0.429 0.000 0.286 194 R C -0.331 175.570 176.300 -0.666 0.000 0.967 194 R CA 0.005 55.786 56.100 -0.532 0.000 0.933 194 R CB 1.921 31.814 30.300 -0.678 0.000 1.146 194 R HN 0.644 nan 8.270 nan 0.000 0.468 195 T N 0.315 114.294 114.554 -0.958 0.000 2.865 195 T HA 0.562 5.169 4.350 0.429 0.000 0.294 195 T C -1.310 172.729 174.700 -1.102 0.000 1.119 195 T CA -0.567 61.109 62.100 -0.706 0.000 1.007 195 T CB 0.968 69.576 68.868 -0.434 0.000 1.225 195 T HN 0.406 nan 8.240 nan 0.000 0.515 199 C N 1.199 120.362 119.300 -0.228 0.000 3.291 199 C HA 1.095 5.812 4.460 0.429 0.000 0.316 199 C C 0.535 175.160 174.990 -0.609 0.000 1.391 199 C CA 0.026 58.705 59.018 -0.565 0.000 1.394 199 C CB 1.201 28.375 27.740 -0.944 0.000 1.744 199 C HN 2.213 nan 8.230 nan 0.000 0.461 200 G N 0.575 108.896 108.800 -0.797 0.000 2.265 200 G HA2 0.420 4.637 3.960 0.429 0.000 0.246 200 G HA3 0.420 4.637 3.960 0.429 0.000 0.246 200 G C -0.928 173.962 174.900 -0.016 0.000 1.299 200 G CA 0.015 44.930 45.100 -0.309 0.000 1.117 200 G HN 1.332 nan 8.290 nan 0.000 0.485 201 T N 2.531 117.143 114.554 0.095 0.000 2.841 201 T HA 0.597 5.204 4.350 0.429 0.000 0.285 201 T C -1.550 173.296 174.700 0.243 0.000 0.991 201 T CA -0.627 61.575 62.100 0.170 0.000 0.966 201 T CB 2.482 71.445 68.868 0.159 0.000 0.962 201 T HN 0.254 nan 8.240 nan 0.000 0.438 202 P HA -0.163 nan 4.420 nan 0.000 0.217 202 P C 1.203 178.712 177.300 0.349 0.000 1.162 202 P CA 1.249 64.555 63.100 0.343 0.000 0.901 202 P CB 0.276 32.105 31.700 0.215 0.000 0.793 203 E N -2.520 117.882 120.200 0.336 0.000 2.267 203 E HA -0.174 4.433 4.350 0.429 0.000 0.197 203 E C 1.266 178.054 176.600 0.313 0.000 0.998 203 E CA 1.068 57.673 56.400 0.342 0.000 0.830 203 E CB -0.612 29.308 29.700 0.366 0.000 0.751 203 E HN 0.453 nan 8.360 nan 0.000 0.491 204 Y N -0.510 119.959 120.300 0.282 0.000 2.458 204 Y HA 0.236 5.044 4.550 0.430 0.000 0.256 204 Y C 0.212 176.289 175.900 0.295 0.000 1.159 204 Y CA -0.290 58.001 58.100 0.319 0.000 1.261 204 Y CB 0.410 39.020 38.460 0.251 0.000 1.119 204 Y HN -0.107 nan 8.280 nan 0.000 0.524 205 L N 1.147 122.520 121.223 0.249 0.000 2.410 205 L HA 0.234 4.832 4.340 0.429 0.000 0.273 205 L C 0.819 177.503 176.870 -0.309 0.000 1.144 205 L CA -0.590 54.228 54.840 -0.036 0.000 0.863 205 L CB 0.297 42.277 42.059 -0.131 0.000 1.140 205 L HN 0.108 nan 8.230 nan 0.000 0.463 206 A N 6.295 128.752 122.820 -0.606 0.000 2.466 206 A HA 0.209 4.787 4.320 0.429 0.000 0.238 206 A C -1.445 175.578 177.584 -0.935 0.000 1.074 206 A CA -0.927 50.360 52.037 -1.250 0.000 0.774 206 A CB -0.110 18.416 19.000 -0.790 0.000 1.015 206 A HN 0.614 nan 8.150 nan 0.000 0.498 207 P HA -0.196 nan 4.420 nan 0.000 0.216 207 P C 1.253 178.287 177.300 -0.443 0.000 1.150 207 P CA 1.702 64.421 63.100 -0.634 0.000 0.837 207 P CB 0.074 31.440 31.700 -0.557 0.000 0.786 208 E N -0.053 119.898 120.200 -0.416 0.000 2.274 208 E HA -0.096 4.511 4.350 0.429 0.000 0.194 208 E C 1.900 178.331 176.600 -0.281 0.000 0.996 208 E CA 0.906 57.142 56.400 -0.272 0.000 0.840 208 E CB -1.036 28.552 29.700 -0.185 0.000 0.772 208 E HN 0.291 nan 8.360 nan 0.000 0.491 209 I N 1.060 121.350 120.570 -0.466 0.000 2.286 209 I HA -0.190 4.237 4.170 0.429 0.000 0.245 209 I C 2.635 178.542 176.117 -0.350 0.000 1.104 209 I CA 0.888 61.891 61.300 -0.496 0.000 1.397 209 I CB -0.243 37.333 38.000 -0.707 0.000 1.072 209 I HN -0.013 nan 8.210 nan 0.000 0.417 210 I N 0.619 120.942 120.570 -0.412 0.000 2.286 210 I HA -0.264 4.163 4.170 0.429 0.000 0.248 210 I C 2.083 178.035 176.117 -0.274 0.000 1.115 210 I CA 1.459 62.501 61.300 -0.430 0.000 1.392 210 I CB -0.160 37.546 38.000 -0.490 0.000 1.065 210 I HN 0.200 nan 8.210 nan 0.000 0.418 211 L N -0.245 120.846 121.223 -0.219 0.000 2.599 211 L HA 0.034 4.631 4.340 0.429 0.000 0.230 211 L C 1.218 178.043 176.870 -0.074 0.000 1.141 211 L CA 0.105 54.864 54.840 -0.134 0.000 0.877 211 L CB -0.150 41.834 42.059 -0.125 0.000 1.009 211 L HN 0.255 nan 8.230 nan 0.000 0.447 212 S N 0.042 115.701 115.700 -0.069 0.000 3.812 212 S HA -0.160 4.567 4.470 0.429 0.000 0.341 212 S C 0.408 175.069 174.600 0.101 0.000 1.057 212 S CA 0.662 58.875 58.200 0.022 0.000 1.015 212 S CB -0.885 62.324 63.200 0.016 0.000 0.893 212 S HN 0.467 nan 8.310 nan 0.000 0.476 213 K N 0.172 120.609 120.400 0.063 0.000 2.132 213 K HA 0.569 5.147 4.320 0.429 0.000 0.241 213 K C 0.876 177.438 176.600 -0.064 0.000 1.000 213 K CA -0.201 56.121 56.287 0.059 0.000 0.911 213 K CB 0.611 33.104 32.500 -0.012 0.000 1.093 213 K HN 0.283 nan 8.250 nan 0.000 0.460 214 G N 1.513 110.153 108.800 -0.267 0.000 2.354 214 G HA2 0.249 4.466 3.960 0.429 0.000 0.266 214 G HA3 0.249 4.466 3.960 0.429 0.000 0.266 214 G C -0.849 173.708 174.900 -0.573 0.000 1.242 214 G CA 0.035 44.494 45.100 -1.068 0.000 0.923 214 G HN 0.527 nan 8.290 nan 0.000 0.476 215 Y N 1.212 121.139 120.300 -0.621 0.000 2.630 215 Y HA 0.771 5.577 4.550 0.426 0.000 0.337 215 Y C -0.099 175.592 175.900 -0.348 0.000 1.051 215 Y CA -1.605 56.267 58.100 -0.380 0.000 1.121 215 Y CB 1.547 39.829 38.460 -0.297 0.000 1.299 215 Y HN 0.579 nan 8.280 nan 0.000 0.498 216 N N -0.766 117.912 118.700 -0.037 0.000 3.379 216 N HA 0.220 5.217 4.740 0.429 0.000 0.350 216 N C 0.093 175.556 175.510 -0.078 0.000 1.553 216 N CA -0.669 52.304 53.050 -0.129 0.000 0.712 216 N CB 0.407 38.808 38.487 -0.143 0.000 1.880 216 N HN 0.705 nan 8.380 nan 0.000 0.648 217 K N -1.387 118.887 120.400 -0.210 0.000 2.360 217 K HA 0.007 4.585 4.320 0.429 0.000 0.201 217 K C 1.394 177.862 176.600 -0.221 0.000 1.046 217 K CA 1.322 57.356 56.287 -0.423 0.000 0.940 217 K CB -0.490 31.518 32.500 -0.819 0.000 0.748 217 K HN 0.459 nan 8.250 nan 0.000 0.465 218 A N 2.100 124.935 122.820 0.025 0.000 2.076 218 A HA -0.108 4.469 4.320 0.429 0.000 0.220 218 A C 2.391 180.087 177.584 0.186 0.000 1.160 218 A CA 1.550 53.728 52.037 0.235 0.000 0.653 218 A CB -0.794 18.328 19.000 0.204 0.000 0.801 218 A HN 0.354 nan 8.150 nan 0.000 0.455 219 V N -2.208 117.729 119.914 0.039 0.000 2.490 219 V HA -0.202 4.176 4.120 0.429 0.000 0.250 219 V C 1.679 177.817 176.094 0.074 0.000 1.061 219 V CA 2.403 64.711 62.300 0.013 0.000 1.064 219 V CB -0.748 30.962 31.823 -0.187 0.000 0.670 219 V HN 0.380 nan 8.190 nan 0.000 0.461 220 D N -0.124 120.201 120.400 -0.125 0.000 2.144 220 D HA -0.099 4.798 4.640 0.429 0.000 0.200 220 D C 1.810 178.071 176.300 -0.065 0.000 0.978 220 D CA 1.675 55.479 54.000 -0.327 0.000 0.833 220 D CB -0.299 39.880 40.800 -1.035 0.000 0.961 220 D HN 0.741 nan 8.370 nan 0.000 0.470 221 W N 0.517 121.972 121.300 0.259 0.000 2.409 221 W HA -0.071 4.849 4.660 0.433 0.000 0.299 221 W C 2.408 179.130 176.519 0.339 0.000 1.203 221 W CA -0.196 57.356 57.345 0.345 0.000 1.298 221 W CB -0.556 29.081 29.460 0.295 0.000 1.127 221 W HN 0.044 nan 8.180 nan 0.000 0.528 222 W N 1.690 123.199 121.300 0.348 0.000 2.317 222 W HA -0.316 4.599 4.660 0.425 0.000 0.318 222 W C 2.117 178.794 176.519 0.263 0.000 1.227 222 W CA 2.823 60.315 57.345 0.246 0.000 1.269 222 W CB -1.013 28.527 29.460 0.133 0.000 1.155 222 W HN -0.069 nan 8.180 nan 0.000 0.484 223 A N 0.898 124.044 122.820 0.544 0.000 1.978 223 A HA -0.241 4.336 4.320 0.429 0.000 0.220 223 A C 1.996 179.859 177.584 0.464 0.000 1.170 223 A CA 1.936 54.295 52.037 0.536 0.000 0.636 223 A CB -1.161 18.182 19.000 0.571 0.000 0.810 223 A HN 0.405 nan 8.150 nan 0.000 0.448 224 L N 0.044 121.555 121.223 0.479 0.000 2.046 224 L HA 0.004 4.601 4.340 0.429 0.000 0.208 224 L C 2.341 179.379 176.870 0.280 0.000 1.077 224 L CA 2.300 57.408 54.840 0.447 0.000 0.747 224 L CB -1.069 41.351 42.059 0.602 0.000 0.896 224 L HN 0.272 nan 8.230 nan 0.000 0.432 225 G N -0.809 108.082 108.800 0.151 0.000 2.440 225 G HA2 -0.220 3.997 3.960 0.429 0.000 0.218 225 G HA3 -0.220 3.997 3.960 0.429 0.000 0.218 225 G C 1.499 176.364 174.900 -0.057 0.000 1.154 225 G CA 1.211 46.296 45.100 -0.026 0.000 0.767 225 G HN 0.348 nan 8.290 nan 0.000 0.552 226 V N 0.755 120.581 119.914 -0.148 0.000 2.343 226 V HA -0.155 4.222 4.120 0.429 0.000 0.247 226 V C 2.681 178.782 176.094 0.012 0.000 1.051 226 V CA 1.686 63.843 62.300 -0.238 0.000 1.036 226 V CB -0.593 30.859 31.823 -0.617 0.000 0.654 226 V HN 0.349 nan 8.190 nan 0.000 0.451 227 L N -0.070 121.329 121.223 0.293 0.000 2.017 227 L HA -0.147 4.451 4.340 0.429 0.000 0.208 227 L C 2.221 179.264 176.870 0.287 0.000 1.073 227 L CA 1.927 57.032 54.840 0.442 0.000 0.745 227 L CB -0.447 41.886 42.059 0.457 0.000 0.894 227 L HN 0.205 nan 8.230 nan 0.000 0.432 228 I N -1.731 118.964 120.570 0.208 0.000 2.163 228 I HA -0.355 4.072 4.170 0.429 0.000 0.243 228 I C 2.398 178.538 176.117 0.039 0.000 1.085 228 I CA 1.734 63.092 61.300 0.095 0.000 1.347 228 I CB -0.554 37.406 38.000 -0.066 0.000 1.044 228 I HN 0.343 nan 8.210 nan 0.000 0.408 229 Y N 1.646 121.926 120.300 -0.033 0.000 2.097 229 Y HA -0.342 4.465 4.550 0.428 0.000 0.282 229 Y C 2.634 178.567 175.900 0.056 0.000 1.152 229 Y CA 2.270 60.407 58.100 0.062 0.000 1.136 229 Y CB -0.369 38.096 38.460 0.008 0.000 0.975 229 Y HN 0.177 nan 8.280 nan 0.000 0.498 230 E N -0.424 119.974 120.200 0.330 0.000 2.051 230 E HA -0.250 4.358 4.350 0.429 0.000 0.192 230 E C 2.221 178.858 176.600 0.062 0.000 0.991 230 E CA 1.707 58.236 56.400 0.214 0.000 0.799 230 E CB -0.238 29.627 29.700 0.276 0.000 0.748 230 E HN 0.543 nan 8.360 nan 0.000 0.449 231 M N 0.045 119.705 119.600 0.100 0.000 2.108 231 M HA -0.199 4.538 4.480 0.429 0.000 0.261 231 M C 2.388 178.676 176.300 -0.020 0.000 1.066 231 M CA 1.780 57.100 55.300 0.033 0.000 1.107 231 M CB -0.178 32.640 32.600 0.364 0.000 1.356 231 M HN 0.224 nan 8.290 nan 0.000 0.406 232 A N -0.545 122.274 122.820 -0.000 0.000 2.021 232 A HA 0.252 4.830 4.320 0.429 0.000 0.216 232 A C 2.223 179.897 177.584 0.152 0.000 1.163 232 A CA 1.285 53.306 52.037 -0.026 0.000 0.676 232 A CB -0.462 18.294 19.000 -0.406 0.000 0.818 232 A HN 0.468 nan 8.150 nan 0.000 0.453 233 A N -2.068 120.775 122.820 0.040 0.000 1.997 233 A HA 0.423 5.000 4.320 0.429 0.000 0.212 233 A C 1.935 179.348 177.584 -0.286 0.000 1.178 233 A CA 1.391 53.303 52.037 -0.208 0.000 0.698 233 A CB -0.515 17.941 19.000 -0.907 0.000 0.842 233 A HN 1.744 nan 8.150 nan 0.000 0.458 234 G N -2.434 106.234 108.800 -0.221 0.000 2.175 234 G HA2 -0.238 3.980 3.960 0.429 0.000 0.244 234 G HA3 -0.238 3.980 3.960 0.429 0.000 0.244 234 G C 0.075 174.972 174.900 -0.005 0.000 0.982 234 G CA 0.648 45.669 45.100 -0.131 0.000 0.641 234 G HN 1.555 nan 8.290 nan 0.000 0.527 235 Y N -1.775 118.557 120.300 0.054 0.000 2.597 235 Y HA 0.815 5.623 4.550 0.429 0.000 0.340 235 Y C -2.888 173.136 175.900 0.206 0.000 1.097 235 Y CA -2.912 55.206 58.100 0.029 0.000 1.037 235 Y CB 0.747 39.123 38.460 -0.141 0.000 1.305 235 Y HN 0.071 nan 8.280 nan 0.000 0.463 236 P HA 0.214 nan 4.420 nan 0.000 0.276 236 P C -2.280 175.014 177.300 -0.009 0.000 1.244 236 P CA -1.857 61.341 63.100 0.162 0.000 0.801 236 P CB 1.393 33.183 31.700 0.150 0.000 1.006 237 P HA -0.042 nan 4.420 nan 0.000 0.218 237 P C -0.224 176.444 177.300 -1.054 0.000 1.149 237 P CA 1.440 63.587 63.100 -1.588 0.000 0.817 237 P CB 0.006 30.326 31.700 -2.300 0.000 0.785 238 F N 1.239 121.115 119.950 -0.122 0.000 2.445 238 F HA 0.474 5.258 4.527 0.427 0.000 0.348 238 F C 0.067 175.916 175.800 0.081 0.000 1.125 238 F CA -1.382 56.569 58.000 -0.081 0.000 0.983 238 F CB 0.793 39.775 39.000 -0.030 0.000 1.198 238 F HN -0.190 nan 8.300 nan 0.000 0.436 239 F N 0.681 120.687 119.950 0.093 0.000 2.631 239 F HA 1.005 5.788 4.527 0.428 0.000 0.308 239 F C -0.924 174.889 175.800 0.021 0.000 1.097 239 F CA -1.549 56.486 58.000 0.058 0.000 0.952 239 F CB 1.496 40.528 39.000 0.052 0.000 1.307 239 F HN 0.688 nan 8.300 nan 0.000 0.450 240 A N 1.697 124.628 122.820 0.186 0.000 2.544 240 A HA 0.430 5.007 4.320 0.429 0.000 0.291 240 A C -0.397 177.239 177.584 0.086 0.000 1.055 240 A CA -0.086 51.992 52.037 0.068 0.000 0.651 240 A CB 0.737 19.710 19.000 -0.045 0.000 1.296 240 A HN 0.846 nan 8.150 nan 0.000 0.431 241 D N -0.156 120.273 120.400 0.048 0.000 2.097 241 D HA -0.060 4.837 4.640 0.429 0.000 0.195 241 D C 0.423 176.724 176.300 0.002 0.000 0.989 241 D CA 1.759 55.779 54.000 0.034 0.000 0.827 241 D CB 0.247 41.060 40.800 0.021 0.000 0.966 241 D HN 0.389 nan 8.370 nan 0.000 0.456 242 Q N -0.628 119.153 119.800 -0.032 0.000 2.245 242 Q HA 0.237 4.835 4.340 0.429 0.000 0.256 242 Q C -1.759 174.151 176.000 -0.150 0.000 0.942 242 Q CA -1.886 53.878 55.803 -0.065 0.000 0.896 242 Q CB 1.529 30.235 28.738 -0.054 0.000 1.272 242 Q HN 0.035 nan 8.270 nan 0.000 0.442 243 P HA -0.166 nan 4.420 nan 0.000 0.215 243 P C 1.400 178.222 177.300 -0.797 0.000 1.157 243 P CA 0.861 63.662 63.100 -0.498 0.000 0.868 243 P CB 0.099 31.589 31.700 -0.351 0.000 0.788 244 I N -0.224 120.118 120.570 -0.381 0.000 2.185 244 I HA -0.329 4.099 4.170 0.429 0.000 0.246 244 I C 2.079 178.110 176.117 -0.143 0.000 1.088 244 I CA 1.919 63.123 61.300 -0.160 0.000 1.347 244 I CB -0.770 37.222 38.000 -0.013 0.000 1.041 244 I HN -0.055 nan 8.210 nan 0.000 0.415 245 Q N 0.076 119.789 119.800 -0.146 0.000 2.124 245 Q HA -0.149 4.448 4.340 0.429 0.000 0.202 245 Q C 2.312 178.246 176.000 -0.110 0.000 0.977 245 Q CA 2.048 57.791 55.803 -0.100 0.000 0.850 245 Q CB -0.248 28.443 28.738 -0.078 0.000 0.901 245 Q HN 0.593 nan 8.270 nan 0.000 0.429 246 I N -0.282 120.177 120.570 -0.185 0.000 2.226 246 I HA -0.277 4.151 4.170 0.429 0.000 0.245 246 I C 1.728 177.821 176.117 -0.040 0.000 1.100 246 I CA 1.088 62.317 61.300 -0.118 0.000 1.374 246 I CB -0.359 37.550 38.000 -0.152 0.000 1.057 246 I HN 0.199 nan 8.210 nan 0.000 0.413 247 Y N 1.381 121.648 120.300 -0.054 0.000 2.200 247 Y HA -0.185 4.622 4.550 0.429 0.000 0.290 247 Y C 2.543 178.362 175.900 -0.135 0.000 1.137 247 Y CA 0.700 58.736 58.100 -0.108 0.000 1.163 247 Y CB -1.123 37.285 38.460 -0.086 0.000 0.988 247 Y HN 0.247 nan 8.280 nan 0.000 0.518 248 E N 0.325 120.555 120.200 0.049 0.000 2.085 248 E HA -0.215 4.393 4.350 0.429 0.000 0.194 248 E C 2.056 178.623 176.600 -0.054 0.000 0.994 248 E CA 1.538 57.929 56.400 -0.014 0.000 0.801 248 E CB -0.178 29.511 29.700 -0.018 0.000 0.743 248 E HN 0.464 nan 8.360 nan 0.000 0.453 249 K N 0.435 120.800 120.400 -0.057 0.000 2.057 249 K HA -0.109 4.468 4.320 0.429 0.000 0.206 249 K C 2.190 178.637 176.600 -0.256 0.000 1.050 249 K CA 1.012 57.265 56.287 -0.056 0.000 0.935 249 K CB -0.141 32.390 32.500 0.052 0.000 0.715 249 K HN 0.102 nan 8.250 nan 0.000 0.439 250 I N 1.110 121.420 120.570 -0.433 0.000 2.163 250 I HA -0.261 4.166 4.170 0.429 0.000 0.243 250 I C 2.254 178.108 176.117 -0.438 0.000 1.085 250 I CA 1.285 62.129 61.300 -0.759 0.000 1.347 250 I CB -0.344 37.369 38.000 -0.478 0.000 1.044 250 I HN 0.040 nan 8.210 nan 0.000 0.408 251 V N -1.910 117.843 119.914 -0.268 0.000 3.461 251 V HA -0.046 4.331 4.120 0.429 0.000 0.267 251 V C 2.318 178.343 176.094 -0.116 0.000 1.186 251 V CA 1.248 63.429 62.300 -0.199 0.000 1.154 251 V CB -0.590 31.134 31.823 -0.164 0.000 0.802 251 V HN 0.502 nan 8.190 nan 0.000 0.474 252 S N 0.833 116.476 115.700 -0.095 0.000 2.447 252 S HA 0.167 4.894 4.470 0.429 0.000 0.233 252 S C 1.960 176.556 174.600 -0.007 0.000 1.006 252 S CA 1.312 59.487 58.200 -0.042 0.000 0.957 252 S CB -0.510 62.673 63.200 -0.029 0.000 0.773 252 S HN 1.924 nan 8.310 nan 0.000 0.507 253 G N 0.575 109.386 108.800 0.019 0.000 2.159 253 G HA2 -0.192 4.025 3.960 0.429 0.000 0.256 253 G HA3 -0.192 4.025 3.960 0.429 0.000 0.256 253 G C -0.128 174.818 174.900 0.077 0.000 0.977 253 G CA 0.323 45.463 45.100 0.068 0.000 0.652 253 G HN 0.534 nan 8.290 nan 0.000 0.531 254 K N 0.105 120.550 120.400 0.076 0.000 2.244 254 K HA 0.765 5.343 4.320 0.429 0.000 0.260 254 K C -0.788 175.864 176.600 0.086 0.000 0.951 254 K CA -0.727 55.588 56.287 0.046 0.000 0.826 254 K CB 2.505 35.011 32.500 0.010 0.000 1.108 254 K HN 0.515 nan 8.250 nan 0.000 0.433 255 V N 3.549 123.415 119.914 -0.080 0.000 2.777 255 V HA 0.445 4.822 4.120 0.429 0.000 0.306 255 V C -1.180 174.572 176.094 -0.570 0.000 1.112 255 V CA -0.818 61.290 62.300 -0.320 0.000 0.917 255 V CB 2.008 33.584 31.823 -0.412 0.000 1.018 255 V HN 0.700 nan 8.190 nan 0.000 0.426 256 R N 4.634 124.823 120.500 -0.519 0.000 2.540 256 R HA 0.653 5.250 4.340 0.429 0.000 0.287 256 R C -1.570 174.416 176.300 -0.524 0.000 0.980 256 R CA -0.380 55.448 56.100 -0.453 0.000 0.966 256 R CB 1.868 32.042 30.300 -0.209 0.000 1.106 256 R HN 0.577 nan 8.270 nan 0.000 0.480 257 F N 1.647 121.515 119.950 -0.136 0.000 2.480 257 F HA 0.409 5.192 4.527 0.428 0.000 0.329 257 F C -1.647 173.818 175.800 -0.559 0.000 1.091 257 F CA -2.805 54.934 58.000 -0.436 0.000 0.972 257 F CB 0.702 39.472 39.000 -0.384 0.000 1.150 257 F HN 0.275 nan 8.300 nan 0.000 0.467 258 P HA 0.069 nan 4.420 nan 0.000 0.268 258 P C 0.539 177.535 177.300 -0.506 0.000 1.208 258 P CA -0.050 62.671 63.100 -0.633 0.000 0.777 258 P CB 0.613 31.721 31.700 -0.987 0.000 0.875 259 S N 0.515 116.064 115.700 -0.252 0.000 2.481 259 S HA -0.187 4.540 4.470 0.429 0.000 0.231 259 S C 1.409 175.986 174.600 -0.037 0.000 0.996 259 S CA 1.100 59.241 58.200 -0.098 0.000 0.942 259 S CB -1.257 61.934 63.200 -0.016 0.000 0.768 259 S HN 0.700 nan 8.310 nan 0.000 0.520 260 H N -0.953 118.150 119.070 0.054 0.000 2.551 260 H HA 0.374 5.187 4.556 0.428 0.000 0.266 260 H C -0.115 175.330 175.328 0.196 0.000 0.977 260 H CA -0.547 55.562 56.048 0.101 0.000 1.163 260 H CB -0.636 29.178 29.762 0.087 0.000 1.381 260 H HN 0.263 nan 8.280 nan 0.000 0.581 261 F N 3.043 122.833 119.950 -0.265 0.000 2.538 261 F HA 0.114 4.899 4.527 0.429 0.000 0.371 261 F C 1.028 176.745 175.800 -0.138 0.000 1.087 261 F CA -0.799 57.074 58.000 -0.212 0.000 1.250 261 F CB 0.344 39.127 39.000 -0.361 0.000 1.110 261 F HN 0.298 nan 8.300 nan 0.000 0.570 262 S N 1.302 117.014 115.700 0.019 0.000 2.576 262 S HA 0.067 4.794 4.470 0.429 0.000 0.272 262 S C 1.345 175.916 174.600 -0.047 0.000 1.352 262 S CA -0.165 58.041 58.200 0.010 0.000 1.021 262 S CB 0.912 64.143 63.200 0.053 0.000 0.887 262 S HN 0.724 nan 8.310 nan 0.000 0.542 263 S N 0.890 116.576 115.700 -0.023 0.000 2.399 263 S HA -0.170 4.557 4.470 0.429 0.000 0.231 263 S C 1.098 175.669 174.600 -0.049 0.000 1.022 263 S CA 1.320 59.491 58.200 -0.049 0.000 0.983 263 S CB -0.830 62.359 63.200 -0.018 0.000 0.803 263 S HN 0.767 nan 8.310 nan 0.000 0.480 264 D N 1.454 121.867 120.400 0.023 0.000 2.117 264 D HA -0.031 4.866 4.640 0.429 0.000 0.197 264 D C 1.883 178.178 176.300 -0.009 0.000 0.987 264 D CA 0.987 55.062 54.000 0.124 0.000 0.829 264 D CB -0.558 40.390 40.800 0.247 0.000 0.961 264 D HN 0.397 nan 8.370 nan 0.000 0.460 265 L N 1.296 122.365 121.223 -0.258 0.000 2.017 265 L HA -0.135 4.462 4.340 0.429 0.000 0.208 265 L C 1.871 178.331 176.870 -0.684 0.000 1.073 265 L CA 1.791 56.128 54.840 -0.839 0.000 0.745 265 L CB -0.360 41.127 42.059 -0.953 0.000 0.894 265 L HN -0.139 nan 8.230 nan 0.000 0.432 266 K N -0.567 119.491 120.400 -0.570 0.000 2.057 266 K HA -0.235 4.343 4.320 0.429 0.000 0.207 266 K C 1.886 178.180 176.600 -0.509 0.000 1.049 266 K CA 1.771 57.554 56.287 -0.839 0.000 0.931 266 K CB -0.340 31.686 32.500 -0.789 0.000 0.714 266 K HN 0.465 nan 8.250 nan 0.000 0.440 267 D N 0.810 121.052 120.400 -0.263 0.000 2.097 267 D HA -0.185 4.712 4.640 0.429 0.000 0.195 267 D C 1.865 178.034 176.300 -0.219 0.000 0.989 267 D CA 0.753 54.684 54.000 -0.115 0.000 0.827 267 D CB 0.026 40.867 40.800 0.068 0.000 0.966 267 D HN -0.004 nan 8.370 nan 0.000 0.456 268 L N 0.330 121.307 121.223 -0.410 0.000 2.012 268 L HA -0.115 4.482 4.340 0.429 0.000 0.210 268 L C 2.092 178.695 176.870 -0.445 0.000 1.073 268 L CA 1.639 56.042 54.840 -0.728 0.000 0.748 268 L CB -0.632 40.898 42.059 -0.882 0.000 0.891 268 L HN 0.234 nan 8.230 nan 0.000 0.431 269 L N -1.008 119.989 121.223 -0.377 0.000 2.131 269 L HA -0.174 4.423 4.340 0.429 0.000 0.210 269 L C 2.722 179.569 176.870 -0.039 0.000 1.092 269 L CA 1.080 55.823 54.840 -0.162 0.000 0.759 269 L CB -0.563 41.493 42.059 -0.004 0.000 0.903 269 L HN 0.255 nan 8.230 nan 0.000 0.435 270 R N -0.074 120.407 120.500 -0.032 0.000 2.148 270 R HA -0.090 4.507 4.340 0.429 0.000 0.227 270 R C 1.828 178.081 176.300 -0.078 0.000 1.103 270 R CA 0.967 57.090 56.100 0.039 0.000 0.983 270 R CB -0.216 30.118 30.300 0.056 0.000 0.874 270 R HN 0.479 nan 8.270 nan 0.000 0.451 271 N N 0.244 118.789 118.700 -0.258 0.000 2.395 271 N HA -0.004 4.993 4.740 0.429 0.000 0.175 271 N C 1.749 177.160 175.510 -0.165 0.000 1.029 271 N CA 0.662 53.468 53.050 -0.407 0.000 0.897 271 N CB 0.283 38.023 38.487 -1.246 0.000 0.991 271 N HN 0.196 nan 8.380 nan 0.000 0.441 272 L N 0.529 121.688 121.223 -0.106 0.000 2.102 272 L HA 0.091 4.688 4.340 0.429 0.000 0.202 272 L C 1.182 178.033 176.870 -0.032 0.000 1.076 272 L CA 0.597 55.460 54.840 0.038 0.000 0.761 272 L CB -0.152 41.933 42.059 0.043 0.000 0.921 272 L HN -0.007 nan 8.230 nan 0.000 0.444 273 L N 0.968 122.068 121.223 -0.205 0.000 2.939 273 L HA 0.082 4.680 4.340 0.429 0.000 0.239 273 L C 0.234 177.142 176.870 0.063 0.000 1.325 273 L CA -0.333 54.209 54.840 -0.496 0.000 1.170 273 L CB -0.565 41.216 42.059 -0.463 0.000 1.538 273 L HN 0.183 nan 8.230 nan 0.000 0.452 274 Q N 0.090 120.038 119.800 0.247 0.000 2.307 274 Q HA 0.114 4.712 4.340 0.429 0.000 0.259 274 Q C 0.693 176.963 176.000 0.450 0.000 0.998 274 Q CA 0.118 56.094 55.803 0.288 0.000 0.923 274 Q CB 1.644 30.497 28.738 0.191 0.000 1.196 274 Q HN 0.167 nan 8.270 nan 0.000 0.416 275 V N 2.872 122.998 119.914 0.353 0.000 2.515 275 V HA -0.116 4.261 4.120 0.429 0.000 0.250 275 V C 0.575 176.702 176.094 0.056 0.000 1.058 275 V CA 1.718 64.119 62.300 0.169 0.000 1.064 275 V CB -0.368 31.502 31.823 0.078 0.000 0.675 275 V HN 0.812 nan 8.190 nan 0.000 0.461 276 D N 0.760 121.213 120.400 0.089 0.000 2.393 276 D HA 0.127 5.024 4.640 0.429 0.000 0.232 276 D C 1.181 177.533 176.300 0.086 0.000 1.192 276 D CA -0.401 53.634 54.000 0.058 0.000 0.882 276 D CB 1.145 41.979 40.800 0.057 0.000 1.038 276 D HN 0.218 nan 8.370 nan 0.000 0.499 277 L N 2.747 124.004 121.223 0.056 0.000 2.189 277 L HA -0.105 4.492 4.340 0.429 0.000 0.214 277 L C 1.914 178.839 176.870 0.092 0.000 1.097 277 L CA 2.151 57.041 54.840 0.083 0.000 0.764 277 L CB -1.784 40.295 42.059 0.033 0.000 0.900 277 L HN 0.414 nan 8.230 nan 0.000 0.436 278 T N -3.676 110.918 114.554 0.067 0.000 3.085 278 T HA 0.006 4.613 4.350 0.429 0.000 0.263 278 T C 1.529 176.278 174.700 0.082 0.000 1.127 278 T CA 0.965 63.102 62.100 0.061 0.000 1.103 278 T CB -0.310 68.581 68.868 0.040 0.000 0.921 278 T HN 0.539 nan 8.240 nan 0.000 0.510 279 K N 0.083 120.546 120.400 0.106 0.000 2.358 279 K HA 0.271 4.848 4.320 0.429 0.000 0.200 279 K C 0.808 177.524 176.600 0.193 0.000 1.030 279 K CA -0.409 55.958 56.287 0.134 0.000 1.097 279 K CB 0.581 33.149 32.500 0.113 0.000 0.862 279 K HN 0.221 nan 8.250 nan 0.000 0.534 280 R N 1.216 121.837 120.500 0.202 0.000 2.389 280 R HA 0.087 4.684 4.340 0.429 0.000 0.295 280 R C -0.669 175.820 176.300 0.314 0.000 1.075 280 R CA -0.439 55.818 56.100 0.262 0.000 1.005 280 R CB 0.291 30.765 30.300 0.289 0.000 0.987 280 R HN -0.198 nan 8.270 nan 0.000 0.452 281 F N 2.974 122.950 119.950 0.044 0.000 2.607 281 F HA 0.120 4.904 4.527 0.428 0.000 0.374 281 F C 1.688 177.355 175.800 -0.222 0.000 1.104 281 F CA 1.610 59.576 58.000 -0.057 0.000 1.296 281 F CB 0.979 39.955 39.000 -0.039 0.000 1.085 281 F HN 0.890 nan 8.300 nan 0.000 0.584 282 G N 2.999 111.574 108.800 -0.376 0.000 2.254 282 G HA2 -0.337 3.880 3.960 0.429 0.000 0.225 282 G HA3 -0.337 3.880 3.960 0.429 0.000 0.225 282 G C 0.842 175.568 174.900 -0.290 0.000 1.003 282 G CA 0.307 44.869 45.100 -0.896 0.000 0.622 282 G HN 0.645 nan 8.290 nan 0.000 0.507 283 N N 0.095 118.765 118.700 -0.050 0.000 2.200 283 N HA 0.434 5.431 4.740 0.429 0.000 0.224 283 N C 0.711 176.233 175.510 0.020 0.000 1.179 283 N CA -0.105 52.981 53.050 0.059 0.000 0.877 283 N CB 0.111 38.686 38.487 0.146 0.000 1.072 283 N HN 0.507 nan 8.380 nan 0.000 0.519 284 L N 0.103 121.304 121.223 -0.037 0.000 2.440 284 L HA 0.374 4.972 4.340 0.429 0.000 0.262 284 L C 1.571 178.405 176.870 -0.060 0.000 1.072 284 L CA -0.826 53.991 54.840 -0.038 0.000 0.798 284 L CB 0.620 42.645 42.059 -0.057 0.000 1.307 284 L HN -0.093 nan 8.230 nan 0.000 0.475 285 K N 0.178 120.549 120.400 -0.048 0.000 2.160 285 K HA -0.205 4.372 4.320 0.429 0.000 0.206 285 K C 1.260 177.819 176.600 -0.069 0.000 1.047 285 K CA 1.740 57.999 56.287 -0.046 0.000 0.930 285 K CB -0.180 32.300 32.500 -0.034 0.000 0.720 285 K HN 0.389 nan 8.250 nan 0.000 0.450 286 N N -0.305 118.330 118.700 -0.108 0.000 2.398 286 N HA 0.027 5.024 4.740 0.429 0.000 0.188 286 N C 0.480 175.890 175.510 -0.166 0.000 1.122 286 N CA 0.663 53.633 53.050 -0.133 0.000 0.866 286 N CB 0.469 38.861 38.487 -0.157 0.000 0.970 286 N HN 0.302 nan 8.380 nan 0.000 0.462 287 G N 0.095 108.799 108.800 -0.160 0.000 2.611 287 G HA2 -0.384 3.834 3.960 0.429 0.000 0.301 287 G HA3 -0.384 3.834 3.960 0.429 0.000 0.301 287 G C 0.949 175.676 174.900 -0.289 0.000 1.233 287 G CA 0.355 45.359 45.100 -0.160 0.000 0.993 287 G HN 0.360 nan 8.290 nan 0.000 0.553 288 V N 1.521 121.284 119.914 -0.252 0.000 2.759 288 V HA -0.071 4.307 4.120 0.429 0.000 0.256 288 V C 2.369 178.238 176.094 -0.375 0.000 1.080 288 V CA 2.882 64.952 62.300 -0.384 0.000 1.101 288 V CB -0.840 30.872 31.823 -0.185 0.000 0.698 288 V HN 0.629 nan 8.190 nan 0.000 0.477 289 N N -0.013 118.511 118.700 -0.293 0.000 2.309 289 N HA -0.145 4.852 4.740 0.429 0.000 0.182 289 N C 1.331 176.690 175.510 -0.251 0.000 1.018 289 N CA 1.256 54.148 53.050 -0.263 0.000 0.876 289 N CB -0.126 38.246 38.487 -0.192 0.000 0.972 289 N HN 0.493 nan 8.380 nan 0.000 0.434 290 D N 0.923 121.107 120.400 -0.359 0.000 2.149 290 D HA -0.109 4.788 4.640 0.429 0.000 0.198 290 D C 1.849 177.990 176.300 -0.266 0.000 0.990 290 D CA 0.855 54.544 54.000 -0.519 0.000 0.839 290 D CB -0.011 40.116 40.800 -1.121 0.000 0.948 290 D HN 0.370 nan 8.370 nan 0.000 0.460 291 I N 0.586 121.039 120.570 -0.195 0.000 2.235 291 I HA -0.185 4.242 4.170 0.429 0.000 0.241 291 I C 2.215 178.437 176.117 0.175 0.000 1.085 291 I CA 0.872 62.232 61.300 0.099 0.000 1.378 291 I CB -0.096 37.852 38.000 -0.086 0.000 1.076 291 I HN -0.142 nan 8.210 nan 0.000 0.415 292 K N 0.713 121.017 120.400 -0.160 0.000 2.209 292 K HA -0.098 4.479 4.320 0.429 0.000 0.204 292 K C 1.360 178.072 176.600 0.186 0.000 1.048 292 K CA 1.026 57.155 56.287 -0.264 0.000 0.940 292 K CB -0.116 31.846 32.500 -0.898 0.000 0.729 292 K HN 0.258 nan 8.250 nan 0.000 0.451 293 N N 0.045 118.826 118.700 0.136 0.000 2.336 293 N HA -0.072 4.925 4.740 0.429 0.000 0.189 293 N C -0.037 175.633 175.510 0.267 0.000 1.113 293 N CA 0.216 53.372 53.050 0.176 0.000 0.858 293 N CB 0.027 38.545 38.487 0.052 0.000 0.970 293 N HN 0.236 nan 8.380 nan 0.000 0.471 294 H N 1.837 121.107 119.070 0.334 0.000 2.897 294 H HA 0.029 4.843 4.556 0.429 0.000 0.347 294 H C 0.922 176.449 175.328 0.332 0.000 1.068 294 H CA 0.803 57.076 56.048 0.374 0.000 1.426 294 H CB 1.059 31.119 29.762 0.498 0.000 1.410 294 H HN -0.038 nan 8.280 nan 0.000 0.597 295 K N 3.065 123.375 120.400 -0.150 0.000 2.160 295 K HA -0.230 4.347 4.320 0.429 0.000 0.206 295 K C 1.868 178.592 176.600 0.206 0.000 1.047 295 K CA 1.663 57.959 56.287 0.014 0.000 0.930 295 K CB -0.117 32.324 32.500 -0.099 0.000 0.720 295 K HN 0.628 nan 8.250 nan 0.000 0.450 296 W N 0.077 121.528 121.300 0.253 0.000 2.392 296 W HA -0.121 4.794 4.660 0.426 0.000 0.279 296 W C 0.778 177.210 176.519 -0.145 0.000 1.225 296 W CA 1.078 58.421 57.345 -0.004 0.000 1.233 296 W CB 0.021 29.397 29.460 -0.139 0.000 1.122 296 W HN -0.072 nan 8.180 nan 0.000 0.561 297 F N -0.078 120.012 119.950 0.233 0.000 2.641 297 F HA 0.310 5.097 4.527 0.433 0.000 0.302 297 F C 2.015 177.816 175.800 0.002 0.000 1.098 297 F CA 0.354 58.385 58.000 0.051 0.000 1.318 297 F CB -0.909 38.315 39.000 0.372 0.000 1.035 297 F HN -0.072 nan 8.300 nan 0.000 0.551 298 A N -0.093 122.808 122.820 0.134 0.000 1.978 298 A HA -0.205 4.373 4.320 0.429 0.000 0.220 298 A C 2.254 179.840 177.584 0.003 0.000 1.170 298 A CA 2.274 54.362 52.037 0.085 0.000 0.636 298 A CB -1.107 17.917 19.000 0.040 0.000 0.810 298 A HN 0.361 nan 8.150 nan 0.000 0.448 299 T N -3.458 111.047 114.554 -0.081 0.000 3.129 299 T HA 0.135 4.742 4.350 0.429 0.000 0.251 299 T C 0.506 175.106 174.700 -0.166 0.000 1.117 299 T CA 0.608 62.638 62.100 -0.118 0.000 1.034 299 T CB -0.521 68.257 68.868 -0.150 0.000 0.968 299 T HN 0.178 nan 8.240 nan 0.000 0.526 300 T N 3.567 117.988 114.554 -0.223 0.000 2.779 300 T HA 0.177 4.784 4.350 0.429 0.000 0.296 300 T C -0.350 174.062 174.700 -0.480 0.000 0.938 300 T CA -0.391 61.440 62.100 -0.448 0.000 1.119 300 T CB 0.824 69.210 68.868 -0.803 0.000 0.891 300 T HN 0.219 nan 8.240 nan 0.000 0.526 301 D N 2.592 122.800 120.400 -0.321 0.000 2.422 301 D HA 0.090 4.988 4.640 0.429 0.000 0.227 301 D C 0.371 176.579 176.300 -0.153 0.000 1.190 301 D CA -0.613 53.290 54.000 -0.162 0.000 0.905 301 D CB 0.301 41.063 40.800 -0.063 0.000 1.034 301 D HN 0.608 nan 8.370 nan 0.000 0.507 302 W N 2.983 124.289 121.300 0.011 0.000 2.342 302 W HA -0.133 4.784 4.660 0.427 0.000 0.297 302 W C 2.139 178.684 176.519 0.044 0.000 1.213 302 W CA 0.246 57.595 57.345 0.006 0.000 1.251 302 W CB -0.218 29.224 29.460 -0.029 0.000 1.136 302 W HN 0.444 nan 8.180 nan 0.000 0.526 303 I N -0.114 120.590 120.570 0.223 0.000 2.286 303 I HA -0.219 4.208 4.170 0.429 0.000 0.245 303 I C 2.600 178.813 176.117 0.159 0.000 1.104 303 I CA 1.219 62.616 61.300 0.161 0.000 1.397 303 I CB -0.984 37.069 38.000 0.089 0.000 1.072 303 I HN -0.054 nan 8.210 nan 0.000 0.417 304 A N 1.260 124.141 122.820 0.102 0.000 1.940 304 A HA -0.176 4.401 4.320 0.429 0.000 0.219 304 A C 2.290 179.943 177.584 0.116 0.000 1.176 304 A CA 1.407 53.492 52.037 0.081 0.000 0.631 304 A CB -0.609 18.418 19.000 0.045 0.000 0.814 304 A HN 0.292 nan 8.150 nan 0.000 0.446 305 I N -1.530 119.117 120.570 0.128 0.000 2.113 305 I HA -0.246 4.181 4.170 0.429 0.000 0.238 305 I C 2.424 178.720 176.117 0.299 0.000 1.070 305 I CA 1.878 63.287 61.300 0.182 0.000 1.332 305 I CB -1.598 36.421 38.000 0.032 0.000 1.044 305 I HN 0.592 nan 8.210 nan 0.000 0.402 306 Y N 2.144 122.558 120.300 0.190 0.000 2.151 306 Y HA -0.284 4.514 4.550 0.414 0.000 0.284 306 Y C 2.549 178.382 175.900 -0.112 0.000 1.166 306 Y CA 1.899 60.047 58.100 0.080 0.000 1.163 306 Y CB -0.368 38.063 38.460 -0.049 0.000 0.974 306 Y HN 0.288 nan 8.280 nan 0.000 0.511 307 Q N 0.207 119.944 119.800 -0.106 0.000 2.444 307 Q HA 0.020 4.617 4.340 0.429 0.000 0.206 307 Q C 0.079 175.922 176.000 -0.262 0.000 0.948 307 Q CA 0.518 56.189 55.803 -0.219 0.000 0.946 307 Q CB 0.087 28.806 28.738 -0.031 0.000 1.027 307 Q HN 0.483 nan 8.270 nan 0.000 0.513 308 R N -0.412 119.930 120.500 -0.264 0.000 3.651 308 R HA -0.207 4.390 4.340 0.429 0.000 0.292 308 R C 0.397 176.630 176.300 -0.112 0.000 1.161 308 R CA 0.684 56.498 56.100 -0.477 0.000 0.787 308 R CB -1.385 28.423 30.300 -0.820 0.000 1.249 308 R HN 0.180 nan 8.270 nan 0.000 0.476 309 K N 0.203 120.621 120.400 0.031 0.000 2.393 309 K HA 0.113 4.690 4.320 0.429 0.000 0.193 309 K C 0.456 177.121 176.600 0.109 0.000 1.026 309 K CA 0.381 56.697 56.287 0.049 0.000 1.064 309 K CB 0.723 33.236 32.500 0.023 0.000 0.833 309 K HN -0.037 nan 8.250 nan 0.000 0.521 310 V N 2.463 122.517 119.914 0.232 0.000 2.498 310 V HA 0.041 4.418 4.120 0.429 0.000 0.279 310 V C 0.330 176.493 176.094 0.116 0.000 1.048 310 V CA -0.667 61.738 62.300 0.176 0.000 0.967 310 V CB 1.239 33.209 31.823 0.244 0.000 0.988 310 V HN 0.207 nan 8.190 nan 0.000 0.473 311 E N 3.373 123.539 120.200 -0.056 0.000 2.493 311 E HA 0.282 4.890 4.350 0.429 0.000 0.255 311 E C 0.260 176.578 176.600 -0.471 0.000 0.999 311 E CA -0.283 56.014 56.400 -0.171 0.000 0.934 311 E CB 0.693 30.296 29.700 -0.161 0.000 0.940 311 E HN 0.860 nan 8.360 nan 0.000 0.473 312 A N 5.740 128.231 122.820 -0.549 0.000 2.386 312 A HA 0.223 4.800 4.320 0.429 0.000 0.248 312 A C -1.624 175.430 177.584 -0.882 0.000 1.082 312 A CA -1.170 50.228 52.037 -1.065 0.000 0.789 312 A CB 0.163 18.769 19.000 -0.655 0.000 1.025 312 A HN 0.648 nan 8.150 nan 0.000 0.490 313 P HA -0.016 nan 4.420 nan 0.000 0.215 313 P C -0.004 177.035 177.300 -0.434 0.000 1.153 313 P CA 1.499 64.017 63.100 -0.970 0.000 0.853 313 P CB -0.039 30.844 31.700 -1.362 0.000 0.788 314 F N -3.610 116.028 119.950 -0.520 0.000 2.693 314 F HA 0.626 5.411 4.527 0.430 0.000 0.309 314 F C -1.712 173.948 175.800 -0.233 0.000 1.129 314 F CA -1.669 56.144 58.000 -0.312 0.000 0.948 314 F CB 0.830 39.681 39.000 -0.248 0.000 1.315 314 F HN -0.446 nan 8.300 nan 0.000 0.447 315 I N 3.017 123.375 120.570 -0.353 0.000 2.389 315 I HA 0.461 4.889 4.170 0.429 0.000 0.288 315 I C -2.366 173.626 176.117 -0.209 0.000 0.999 315 I CA -2.049 59.017 61.300 -0.390 0.000 1.129 315 I CB 1.808 39.700 38.000 -0.181 0.000 1.288 315 I HN 0.418 nan 8.210 nan 0.000 0.444 316 P HA 0.036 nan 4.420 nan 0.000 0.269 316 P C -0.725 176.653 177.300 0.131 0.000 1.209 316 P CA -0.526 62.601 63.100 0.044 0.000 0.776 316 P CB 0.450 32.155 31.700 0.008 0.000 0.876 317 K N 2.521 123.040 120.400 0.197 0.000 2.472 317 K HA 0.094 4.671 4.320 0.429 0.000 0.280 317 K C -1.259 175.473 176.600 0.220 0.000 1.028 317 K CA 0.425 56.819 56.287 0.178 0.000 1.045 317 K CB -0.533 32.055 32.500 0.147 0.000 0.902 317 K HN 0.312 nan 8.250 nan 0.000 0.478 318 F N 4.477 124.454 119.950 0.045 0.000 2.382 318 F HA 0.347 5.131 4.527 0.429 0.000 0.361 318 F C -0.291 175.533 175.800 0.041 0.000 1.109 318 F CA -0.639 57.384 58.000 0.038 0.000 1.031 318 F CB 1.173 40.183 39.000 0.016 0.000 1.234 318 F HN 0.614 nan 8.300 nan 0.000 0.445 319 K N 5.138 125.278 120.400 -0.433 0.000 3.101 319 K HA 0.469 5.047 4.320 0.429 0.000 0.229 319 K C 0.364 176.599 176.600 -0.609 0.000 1.232 319 K CA 0.159 56.213 56.287 -0.389 0.000 1.210 319 K CB -0.011 32.394 32.500 -0.157 0.000 1.284 319 K HN 0.988 nan 8.250 nan 0.000 0.448 320 G N 2.207 110.245 108.800 -1.270 0.000 2.795 320 G HA2 -0.191 4.026 3.960 0.429 0.000 0.664 320 G HA3 -0.191 4.026 3.960 0.429 0.000 0.664 320 G C -2.811 171.736 174.900 -0.588 0.000 1.381 320 G CA -1.243 43.358 45.100 -0.831 0.000 0.853 320 G HN 0.163 nan 8.290 nan 0.000 0.545 321 P HA 0.368 nan 4.420 nan 0.000 0.267 321 P C 1.084 178.169 177.300 -0.357 0.000 1.205 321 P CA 1.735 64.782 63.100 -0.088 0.000 0.765 321 P CB 0.715 32.450 31.700 0.057 0.000 0.828 322 G N 2.082 110.575 108.800 -0.512 0.000 2.176 322 G HA2 -0.243 3.974 3.960 0.429 0.000 0.253 322 G HA3 -0.243 3.974 3.960 0.429 0.000 0.253 322 G C 0.074 174.888 174.900 -0.143 0.000 0.979 322 G CA 0.255 44.991 45.100 -0.607 0.000 0.641 322 G HN 0.715 nan 8.290 nan 0.000 0.530 323 D N 0.690 121.064 120.400 -0.043 0.000 2.425 323 D HA 0.467 5.364 4.640 0.429 0.000 0.247 323 D C 1.576 178.005 176.300 0.214 0.000 1.147 323 D CA 1.074 55.091 54.000 0.029 0.000 0.879 323 D CB 0.720 41.479 40.800 -0.069 0.000 1.179 323 D HN 0.383 nan 8.370 nan 0.000 0.456 324 T N -0.701 113.973 114.554 0.200 0.000 3.145 324 T HA 0.071 4.679 4.350 0.429 0.000 0.281 324 T C 1.561 176.468 174.700 0.345 0.000 1.003 324 T CA 0.197 62.498 62.100 0.335 0.000 0.901 324 T CB -0.392 68.589 68.868 0.187 0.000 1.112 324 T HN 0.294 nan 8.240 nan 0.000 0.535 325 S N 2.277 118.111 115.700 0.223 0.000 2.440 325 S HA -0.139 4.589 4.470 0.429 0.000 0.238 325 S C 1.582 176.271 174.600 0.149 0.000 1.010 325 S CA 0.736 59.030 58.200 0.156 0.000 0.972 325 S CB -0.666 62.593 63.200 0.098 0.000 0.774 325 S HN 0.504 nan 8.310 nan 0.000 0.501 326 N N 0.537 119.345 118.700 0.180 0.000 2.398 326 N HA 0.271 5.269 4.740 0.429 0.000 0.188 326 N C -0.807 174.565 175.510 -0.231 0.000 1.122 326 N CA 0.277 53.312 53.050 -0.026 0.000 0.866 326 N CB -0.059 38.400 38.487 -0.048 0.000 0.970 326 N HN 0.449 nan 8.380 nan 0.000 0.462 327 F N 0.612 120.635 119.950 0.121 0.000 2.538 327 F HA 0.293 5.075 4.527 0.426 0.000 0.325 327 F C 0.704 176.571 175.800 0.111 0.000 1.066 327 F CA -1.198 56.892 58.000 0.150 0.000 0.946 327 F CB 1.137 40.264 39.000 0.213 0.000 1.199 327 F HN -0.247 nan 8.300 nan 0.000 0.473 328 D N 0.952 121.519 120.400 0.279 0.000 2.357 328 D HA 0.076 4.973 4.640 0.429 0.000 0.242 328 D C -0.659 175.681 176.300 0.067 0.000 1.153 328 D CA 0.075 54.119 54.000 0.075 0.000 0.918 328 D CB 0.636 41.379 40.800 -0.096 0.000 1.181 328 D HN 0.349 nan 8.370 nan 0.000 0.435 329 D N 0.451 120.814 120.400 -0.062 0.000 2.304 329 D HA 0.217 5.115 4.640 0.429 0.000 0.250 329 D C -0.359 175.820 176.300 -0.202 0.000 1.107 329 D CA 0.201 54.187 54.000 -0.023 0.000 0.885 329 D CB 0.524 41.318 40.800 -0.009 0.000 1.192 329 D HN 0.225 nan 8.370 nan 0.000 0.436 330 Y N -0.109 120.222 120.300 0.051 0.000 2.562 330 Y HA 0.167 4.975 4.550 0.430 0.000 0.343 330 Y C 0.743 176.658 175.900 0.026 0.000 1.025 330 Y CA -1.096 57.026 58.100 0.037 0.000 1.082 330 Y CB 1.250 39.729 38.460 0.031 0.000 1.264 330 Y HN 0.244 nan 8.280 nan 0.000 0.478 331 E N 2.185 122.494 120.200 0.182 0.000 2.417 331 E HA -0.002 4.606 4.350 0.429 0.000 0.261 331 E C -0.862 175.797 176.600 0.098 0.000 1.000 331 E CA -0.299 56.166 56.400 0.107 0.000 0.919 331 E CB 0.521 30.270 29.700 0.082 0.000 0.955 331 E HN 0.407 nan 8.360 nan 0.000 0.455 332 E N 4.167 124.410 120.200 0.071 0.000 2.223 332 E HA 0.144 4.751 4.350 0.429 0.000 0.282 332 E C -0.719 175.904 176.600 0.039 0.000 1.046 332 E CA 0.103 56.535 56.400 0.053 0.000 0.857 332 E CB 1.203 30.931 29.700 0.047 0.000 1.055 332 E HN 0.514 nan 8.360 nan 0.000 0.409 333 E N 1.694 121.912 120.200 0.029 0.000 2.244 333 E HA 0.179 4.786 4.350 0.429 0.000 0.266 333 E C -0.466 176.146 176.600 0.019 0.000 0.914 333 E CA -0.750 55.663 56.400 0.022 0.000 0.794 333 E CB 1.456 31.166 29.700 0.016 0.000 1.210 333 E HN 0.267 nan 8.360 nan 0.000 0.414 334 E N 1.482 121.694 120.200 0.020 0.000 2.415 334 E HA 0.050 4.657 4.350 0.429 0.000 0.262 334 E C -0.301 176.312 176.600 0.021 0.000 1.038 334 E CA 0.497 56.911 56.400 0.024 0.000 0.921 334 E CB 0.638 30.352 29.700 0.023 0.000 0.950 334 E HN 0.336 nan 8.360 nan 0.000 0.438 335 I N 2.819 123.408 120.570 0.033 0.000 2.328 335 I HA 0.237 4.665 4.170 0.429 0.000 0.287 335 I C 0.606 176.752 176.117 0.049 0.000 1.012 335 I CA -0.320 61.003 61.300 0.038 0.000 1.195 335 I CB 1.002 39.040 38.000 0.063 0.000 1.350 335 I HN 0.115 nan 8.210 nan 0.000 0.464 336 R N 4.939 125.459 120.500 0.034 0.000 2.349 336 R HA 0.747 5.344 4.340 0.429 0.000 0.299 336 R C -0.842 175.488 176.300 0.049 0.000 1.027 336 R CA -0.413 55.709 56.100 0.037 0.000 0.958 336 R CB 1.452 31.764 30.300 0.021 0.000 1.047 336 R HN 0.438 nan 8.270 nan 0.000 0.468 340 N N 2.695 121.414 118.700 0.032 0.000 2.370 340 N HA 0.255 5.252 4.740 0.429 0.000 0.303 340 N C -0.737 174.795 175.510 0.036 0.000 1.103 340 N CA -0.401 52.668 53.050 0.032 0.000 0.848 340 N CB 2.136 40.639 38.487 0.026 0.000 1.235 340 N HN 0.139 nan 8.380 nan 0.000 0.496 341 E N 1.669 121.893 120.200 0.041 0.000 2.366 341 E HA -0.010 4.597 4.350 0.429 0.000 0.266 341 E C -0.685 175.939 176.600 0.041 0.000 1.015 341 E CA -0.106 56.321 56.400 0.045 0.000 0.906 341 E CB 0.422 30.155 29.700 0.054 0.000 0.979 341 E HN 0.134 nan 8.360 nan 0.000 0.443 342 K N 3.099 123.520 120.400 0.035 0.000 2.156 342 K HA 0.213 4.790 4.320 0.429 0.000 0.271 342 K C -0.029 176.619 176.600 0.081 0.000 0.995 342 K CA -0.604 55.708 56.287 0.041 0.000 0.890 342 K CB 1.121 33.632 32.500 0.018 0.000 1.073 342 K HN 0.732 nan 8.250 nan 0.000 0.454 343 C N 1.797 121.157 119.300 0.100 0.000 4.350 343 C HA -0.130 4.587 4.460 0.429 0.000 0.302 343 C C 1.933 177.043 174.990 0.200 0.000 1.390 343 C CA 0.515 59.631 59.018 0.164 0.000 2.016 343 C CB -2.464 25.471 27.740 0.326 0.000 1.271 343 C HN 1.058 nan 8.230 nan 0.000 0.760 344 G N 1.774 110.644 108.800 0.117 0.000 2.491 344 G HA2 -0.277 3.940 3.960 0.429 0.000 0.218 344 G HA3 -0.277 3.940 3.960 0.429 0.000 0.218 344 G C 1.476 176.427 174.900 0.085 0.000 1.180 344 G CA 1.222 46.386 45.100 0.108 0.000 0.774 344 G HN 0.859 nan 8.290 nan 0.000 0.562 345 K N 0.482 120.900 120.400 0.031 0.000 2.057 345 K HA -0.031 4.546 4.320 0.429 0.000 0.207 345 K C 2.110 178.668 176.600 -0.069 0.000 1.049 345 K CA 1.657 57.938 56.287 -0.009 0.000 0.931 345 K CB -0.321 32.165 32.500 -0.023 0.000 0.714 345 K HN 0.242 nan 8.250 nan 0.000 0.440 346 E N 0.498 120.604 120.200 -0.158 0.000 2.118 346 E HA -0.123 4.484 4.350 0.429 0.000 0.195 346 E C 0.784 177.049 176.600 -0.558 0.000 0.992 346 E CA 1.444 57.579 56.400 -0.442 0.000 0.804 346 E CB -0.141 29.133 29.700 -0.709 0.000 0.741 346 E HN 0.429 nan 8.360 nan 0.000 0.458 347 F N -0.455 119.498 119.950 0.004 0.000 2.708 347 F HA 0.206 4.988 4.527 0.425 0.000 0.300 347 F C 1.568 177.420 175.800 0.085 0.000 1.118 347 F CA -0.158 57.864 58.000 0.037 0.000 1.307 347 F CB 0.166 39.143 39.000 -0.038 0.000 0.986 347 F HN -0.067 nan 8.300 nan 0.000 0.522 348 S N -0.566 115.224 115.700 0.149 0.000 2.402 348 S HA -0.231 4.496 4.470 0.429 0.000 0.229 348 S C 1.857 176.529 174.600 0.120 0.000 1.021 348 S CA 1.339 59.613 58.200 0.123 0.000 0.974 348 S CB -0.391 62.846 63.200 0.061 0.000 0.800 348 S HN 0.611 nan 8.310 nan 0.000 0.484 349 E N -0.034 120.230 120.200 0.105 0.000 2.274 349 E HA -0.018 4.589 4.350 0.429 0.000 0.194 349 E C 0.532 177.197 176.600 0.108 0.000 0.996 349 E CA -0.073 56.367 56.400 0.066 0.000 0.840 349 E CB -0.097 29.613 29.700 0.016 0.000 0.772 349 E HN 0.544 nan 8.360 nan 0.000 0.491 350 F N 0.000 120.000 119.950 0.083 0.000 2.286 350 F HA 0.000 4.790 4.527 0.438 0.000 0.279 350 F CA 0.000 58.054 58.000 0.089 0.000 1.383 350 F CB 0.000 39.082 39.000 0.136 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574