REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3q2k_1_G DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PHPDDDKIRE ANYETTSVYG FGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.293 176.300 -0.012 0.000 0.893 9 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 9 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 10 K N 0.828 121.221 120.400 -0.012 0.000 2.270 10 K HA 0.285 4.605 4.320 -0.000 0.000 0.276 10 K C 0.210 176.775 176.600 -0.058 0.000 1.023 10 K CA -0.647 55.630 56.287 -0.016 0.000 0.955 10 K CB 0.468 32.970 32.500 0.002 0.000 0.975 10 K HN 0.228 nan 8.250 nan 0.000 0.471 11 I N 2.772 123.283 120.570 -0.098 0.000 2.692 11 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 11 I C 0.665 176.598 176.117 -0.306 0.000 1.159 11 I CA 0.413 61.567 61.300 -0.243 0.000 1.423 11 I CB 0.186 37.943 38.000 -0.404 0.000 1.380 11 I HN 0.464 nan 8.210 nan 0.000 0.580 12 R N 5.532 125.835 120.500 -0.329 0.000 2.239 12 R HA 0.406 4.746 4.340 -0.000 0.000 0.332 12 R C -1.135 175.001 176.300 -0.274 0.000 0.988 12 R CA -0.462 55.509 56.100 -0.215 0.000 0.859 12 R CB 0.745 30.992 30.300 -0.089 0.000 1.148 12 R HN 0.257 nan 8.270 nan 0.000 0.482 13 F N 0.395 120.375 119.950 0.050 0.000 2.399 13 F HA 0.480 5.007 4.527 -0.000 0.000 0.334 13 F C 1.228 177.064 175.800 0.059 0.000 1.097 13 F CA -0.470 57.569 58.000 0.065 0.000 1.076 13 F CB 1.749 40.791 39.000 0.069 0.000 1.162 13 F HN 0.427 nan 8.300 nan 0.000 0.495 14 G N 2.158 111.119 108.800 0.269 0.000 2.420 14 G HA2 0.596 4.556 3.960 -0.000 0.000 0.331 14 G HA3 0.596 4.556 3.960 -0.000 0.000 0.331 14 G C -2.112 172.878 174.900 0.150 0.000 1.168 14 G CA -0.629 44.580 45.100 0.181 0.000 0.936 14 G HN 0.554 nan 8.290 nan 0.000 0.479 15 L N 2.210 123.492 121.223 0.098 0.000 2.313 15 L HA 0.653 4.993 4.340 -0.000 0.000 0.283 15 L C -0.542 176.341 176.870 0.021 0.000 1.013 15 L CA -0.617 54.239 54.840 0.026 0.000 0.816 15 L CB 2.065 44.124 42.059 -0.000 0.000 1.236 15 L HN 0.263 nan 8.230 nan 0.000 0.419 16 V N 4.663 124.567 119.914 -0.017 0.000 2.328 16 V HA 0.830 4.950 4.120 -0.000 0.000 0.278 16 V C 0.393 176.461 176.094 -0.044 0.000 1.021 16 V CA -0.088 62.204 62.300 -0.013 0.000 0.838 16 V CB 0.595 32.411 31.823 -0.012 0.000 0.999 16 V HN 1.030 nan 8.190 nan 0.000 0.447 17 G N 3.561 112.343 108.800 -0.030 0.000 3.238 17 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.684 17 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.684 17 G C -0.479 174.402 174.900 -0.032 0.000 1.156 17 G CA -0.532 44.541 45.100 -0.045 0.000 1.048 17 G HN 0.837 nan 8.290 nan 0.000 0.462 18 C N 3.472 122.763 119.300 -0.014 0.000 2.572 18 C HA 0.729 5.189 4.460 -0.000 0.000 0.428 18 C C 1.616 176.613 174.990 0.012 0.000 1.269 18 C CA 0.079 59.097 59.018 -0.000 0.000 1.640 18 C CB -0.799 26.944 27.740 0.005 0.000 1.977 18 C HN 1.143 nan 8.230 nan 0.000 0.571 19 G N 0.607 109.418 108.800 0.020 0.000 2.940 19 G HA2 0.316 4.276 3.960 -0.000 0.000 0.164 19 G HA3 0.316 4.276 3.960 -0.000 0.000 0.164 19 G C 0.945 175.881 174.900 0.060 0.000 1.326 19 G CA -0.405 44.722 45.100 0.044 0.000 1.020 19 G HN 0.395 nan 8.290 nan 0.000 0.586 20 R N -1.249 119.303 120.500 0.086 0.000 2.103 20 R HA -0.095 4.245 4.340 -0.000 0.000 0.242 20 R C 2.214 178.564 176.300 0.083 0.000 1.142 20 R CA 1.681 57.833 56.100 0.086 0.000 0.960 20 R CB -0.364 30.001 30.300 0.108 0.000 0.858 20 R HN 0.335 nan 8.270 nan 0.000 0.439 21 I N 1.146 121.779 120.570 0.105 0.000 3.251 21 I HA -0.103 4.067 4.170 -0.000 0.000 0.277 21 I C 1.899 178.078 176.117 0.104 0.000 1.268 21 I CA 0.801 62.161 61.300 0.101 0.000 1.449 21 I CB -0.008 38.089 38.000 0.160 0.000 1.083 21 I HN 0.294 nan 8.210 nan 0.000 0.464 22 S N 0.357 116.106 115.700 0.082 0.000 2.368 22 S HA -0.340 4.130 4.470 -0.000 0.000 0.226 22 S C 2.213 176.850 174.600 0.061 0.000 1.044 22 S CA 1.636 59.875 58.200 0.065 0.000 1.062 22 S CB -0.777 62.439 63.200 0.027 0.000 0.931 22 S HN 0.486 nan 8.310 nan 0.000 0.440 23 K N 1.073 121.497 120.400 0.040 0.000 2.127 23 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 23 K C 1.977 178.585 176.600 0.014 0.000 1.047 23 K CA 1.824 58.128 56.287 0.029 0.000 0.927 23 K CB -0.382 32.143 32.500 0.042 0.000 0.716 23 K HN 0.425 nan 8.250 nan 0.000 0.450 24 N N -0.309 118.377 118.700 -0.023 0.000 2.142 24 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 24 N C 1.563 176.927 175.510 -0.243 0.000 1.023 24 N CA 0.971 53.960 53.050 -0.102 0.000 0.852 24 N CB -0.189 38.134 38.487 -0.273 0.000 0.998 24 N HN 0.299 nan 8.380 nan 0.000 0.424 25 H N 0.210 119.132 119.070 -0.246 0.000 2.353 25 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 25 H C 2.077 177.278 175.328 -0.212 0.000 1.090 25 H CA 1.005 56.935 56.048 -0.196 0.000 1.327 25 H CB -0.097 29.596 29.762 -0.116 0.000 1.383 25 H HN 0.213 nan 8.280 nan 0.000 0.508 26 I N 0.298 120.863 120.570 -0.007 0.000 2.099 26 I HA -0.216 3.954 4.170 -0.000 0.000 0.239 26 I C 2.912 178.984 176.117 -0.076 0.000 1.066 26 I CA 1.219 62.495 61.300 -0.040 0.000 1.324 26 I CB -0.838 37.154 38.000 -0.013 0.000 1.037 26 I HN 0.256 nan 8.210 nan 0.000 0.401 27 G N 0.739 109.504 108.800 -0.057 0.000 2.679 27 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.222 27 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.222 27 G C 1.729 176.583 174.900 -0.076 0.000 1.164 27 G CA 1.417 46.481 45.100 -0.060 0.000 0.769 27 G HN 0.558 nan 8.290 nan 0.000 0.610 28 A N -0.109 122.646 122.820 -0.108 0.000 1.970 28 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 28 A C 2.427 179.907 177.584 -0.174 0.000 1.170 28 A CA 1.079 53.061 52.037 -0.092 0.000 0.645 28 A CB -0.175 18.805 19.000 -0.034 0.000 0.816 28 A HN 0.395 nan 8.150 nan 0.000 0.447 29 I N -0.110 120.239 120.570 -0.369 0.000 2.163 29 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 29 I C 2.916 179.001 176.117 -0.053 0.000 1.081 29 I CA 1.060 62.177 61.300 -0.305 0.000 1.353 29 I CB -0.260 37.550 38.000 -0.318 0.000 1.054 29 I HN 0.315 nan 8.210 nan 0.000 0.407 30 A N -0.360 122.426 122.820 -0.057 0.000 2.032 30 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 30 A C 2.251 179.817 177.584 -0.030 0.000 1.165 30 A CA 1.779 53.800 52.037 -0.027 0.000 0.645 30 A CB -0.676 18.301 19.000 -0.038 0.000 0.807 30 A HN 0.552 nan 8.150 nan 0.000 0.453 31 Q N -1.255 118.519 119.800 -0.042 0.000 2.451 31 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 31 Q C 0.291 176.136 176.000 -0.258 0.000 0.947 31 Q CA 0.432 56.162 55.803 -0.121 0.000 0.937 31 Q CB 0.046 28.707 28.738 -0.128 0.000 1.025 31 Q HN 0.866 nan 8.270 nan 0.000 0.511 32 H N -1.815 117.236 119.070 -0.031 0.000 2.467 32 H HA 0.165 4.721 4.556 0.000 0.000 0.275 32 H C 1.281 176.615 175.328 0.010 0.000 1.131 32 H CA 0.286 56.334 56.048 0.001 0.000 0.989 32 H CB 0.700 30.478 29.762 0.026 0.000 1.696 32 H HN 0.346 nan 8.280 nan 0.000 0.574 33 G N 2.007 110.846 108.800 0.064 0.000 2.681 33 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.224 33 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.224 33 G C 1.368 176.295 174.900 0.045 0.000 1.100 33 G CA 1.677 46.803 45.100 0.043 0.000 0.743 33 G HN 0.489 nan 8.290 nan 0.000 0.612 34 D N -0.870 119.556 120.400 0.044 0.000 2.354 34 D HA 0.048 4.688 4.640 -0.000 0.000 0.209 34 D C 2.190 178.520 176.300 0.050 0.000 1.015 34 D CA 0.188 54.210 54.000 0.037 0.000 0.867 34 D CB -0.292 40.521 40.800 0.022 0.000 0.933 34 D HN 0.357 nan 8.370 nan 0.000 0.520 35 R N -0.422 120.128 120.500 0.083 0.000 2.308 35 R HA 0.586 4.926 4.340 -0.000 0.000 0.202 35 R C 0.123 176.467 176.300 0.073 0.000 0.898 35 R CA 0.407 56.553 56.100 0.076 0.000 1.046 35 R CB 0.895 31.253 30.300 0.096 0.000 1.026 35 R HN 0.183 nan 8.270 nan 0.000 0.512 36 A N 1.068 123.949 122.820 0.102 0.000 2.566 36 A HA 0.464 4.784 4.320 -0.000 0.000 0.290 36 A C -1.695 175.958 177.584 0.116 0.000 1.071 36 A CA -0.930 51.167 52.037 0.100 0.000 0.658 36 A CB 1.315 20.440 19.000 0.209 0.000 1.285 36 A HN 0.165 nan 8.150 nan 0.000 0.427 37 E N 0.202 120.472 120.200 0.116 0.000 2.366 37 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 37 E C -1.461 175.229 176.600 0.149 0.000 0.923 37 E CA -0.829 55.633 56.400 0.103 0.000 0.761 37 E CB 1.943 31.674 29.700 0.052 0.000 1.231 37 E HN 0.647 nan 8.360 nan 0.000 0.443 38 L N 3.756 125.053 121.223 0.124 0.000 2.342 38 L HA 0.161 4.501 4.340 -0.000 0.000 0.285 38 L C 0.697 177.621 176.870 0.091 0.000 1.095 38 L CA -0.371 54.548 54.840 0.131 0.000 0.843 38 L CB 0.841 42.947 42.059 0.078 0.000 1.201 38 L HN 0.770 nan 8.230 nan 0.000 0.445 39 V N 1.165 121.139 119.914 0.100 0.000 2.825 39 V HA 0.245 4.364 4.120 -0.000 0.000 0.246 39 V C 0.628 176.775 176.094 0.089 0.000 1.068 39 V CA 0.352 62.698 62.300 0.076 0.000 1.088 39 V CB -0.172 31.690 31.823 0.064 0.000 0.733 39 V HN 0.773 nan 8.190 nan 0.000 0.468 40 E N 0.980 121.258 120.200 0.130 0.000 2.272 40 E HA 0.738 5.088 4.350 -0.000 0.000 0.269 40 E C -1.005 175.693 176.600 0.163 0.000 0.877 40 E CA -0.551 55.963 56.400 0.190 0.000 0.755 40 E CB 2.641 32.541 29.700 0.333 0.000 1.192 40 E HN 0.586 nan 8.360 nan 0.000 0.422 41 I N -1.331 119.322 120.570 0.138 0.000 2.785 41 I HA 0.806 4.976 4.170 -0.000 0.000 0.302 41 I C -0.924 175.287 176.117 0.157 0.000 1.069 41 I CA -1.089 60.274 61.300 0.106 0.000 1.045 41 I CB 2.000 40.024 38.000 0.040 0.000 1.236 41 I HN 0.562 nan 8.210 nan 0.000 0.429 42 C N 4.031 123.402 119.300 0.118 0.000 2.752 42 C HA 0.643 5.103 4.460 -0.000 0.000 0.360 42 C C -1.729 173.296 174.990 0.058 0.000 1.081 42 C CA -0.004 59.093 59.018 0.131 0.000 1.272 42 C CB 0.983 28.804 27.740 0.135 0.000 1.754 42 C HN 1.005 nan 8.230 nan 0.000 0.483 43 D N 2.424 122.852 120.400 0.047 0.000 2.837 43 D HA 0.321 4.961 4.640 -0.000 0.000 0.220 43 D C 0.624 176.932 176.300 0.013 0.000 1.236 43 D CA -0.014 53.994 54.000 0.014 0.000 0.838 43 D CB 2.495 43.298 40.800 0.005 0.000 1.647 43 D HN 0.658 nan 8.370 nan 0.000 0.486 44 T N -0.424 114.127 114.554 -0.006 0.000 3.129 44 T HA 0.067 4.417 4.350 -0.000 0.000 0.251 44 T C 0.673 175.367 174.700 -0.009 0.000 1.117 44 T CA -0.269 61.826 62.100 -0.007 0.000 1.034 44 T CB -0.067 68.785 68.868 -0.027 0.000 0.968 44 T HN 0.268 nan 8.240 nan 0.000 0.526 45 N N 2.071 120.766 118.700 -0.008 0.000 2.621 45 N HA 0.195 4.935 4.740 -0.000 0.000 0.237 45 N C -1.955 173.555 175.510 -0.001 0.000 0.997 45 N CA -2.104 50.943 53.050 -0.006 0.000 0.918 45 N CB 1.969 40.452 38.487 -0.006 0.000 1.122 45 N HN -0.087 nan 8.380 nan 0.000 0.510 46 P HA -0.263 nan 4.420 nan 0.000 0.226 46 P C 0.599 177.897 177.300 -0.002 0.000 1.154 46 P CA 1.809 64.909 63.100 -0.001 0.000 0.918 46 P CB 0.435 32.135 31.700 -0.001 0.000 0.790 47 E N -0.170 120.030 120.200 -0.000 0.000 2.028 47 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 47 E C 2.217 178.817 176.600 0.001 0.000 0.988 47 E CA 1.220 57.620 56.400 -0.000 0.000 0.799 47 E CB -0.637 29.064 29.700 0.002 0.000 0.755 47 E HN 0.208 nan 8.360 nan 0.000 0.447 48 A N 1.183 124.005 122.820 0.003 0.000 2.167 48 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 48 A C 2.084 179.669 177.584 0.002 0.000 1.151 48 A CA 0.295 52.335 52.037 0.004 0.000 0.735 48 A CB -0.291 18.715 19.000 0.009 0.000 0.802 48 A HN 0.203 nan 8.150 nan 0.000 0.467 49 L N -0.315 120.908 121.223 -0.000 0.000 2.056 49 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 49 L C 2.254 179.118 176.870 -0.011 0.000 1.078 49 L CA 2.275 57.113 54.840 -0.003 0.000 0.749 49 L CB -0.786 41.272 42.059 -0.001 0.000 0.901 49 L HN 0.492 nan 8.230 nan 0.000 0.433 50 Q N -0.447 119.346 119.800 -0.011 0.000 2.014 50 Q HA -0.261 4.079 4.340 -0.000 0.000 0.207 50 Q C 2.179 178.171 176.000 -0.013 0.000 0.993 50 Q CA 2.269 58.063 55.803 -0.015 0.000 0.850 50 Q CB -0.403 28.328 28.738 -0.011 0.000 0.916 50 Q HN 0.717 nan 8.270 nan 0.000 0.417 51 A N 0.256 123.072 122.820 -0.007 0.000 2.019 51 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 51 A C 2.070 179.651 177.584 -0.005 0.000 1.164 51 A CA 1.532 53.565 52.037 -0.005 0.000 0.644 51 A CB -0.472 18.527 19.000 -0.001 0.000 0.805 51 A HN 0.461 nan 8.150 nan 0.000 0.449 52 A N -0.999 121.818 122.820 -0.005 0.000 2.067 52 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 52 A C 1.944 179.523 177.584 -0.010 0.000 1.156 52 A CA 1.118 53.153 52.037 -0.003 0.000 0.683 52 A CB -0.223 18.778 19.000 0.001 0.000 0.808 52 A HN 0.552 nan 8.150 nan 0.000 0.455 53 E N 0.060 120.250 120.200 -0.017 0.000 2.008 53 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 53 E C 2.437 179.024 176.600 -0.022 0.000 0.986 53 E CA 0.883 57.267 56.400 -0.027 0.000 0.807 53 E CB -0.264 29.414 29.700 -0.037 0.000 0.766 53 E HN 0.491 nan 8.360 nan 0.000 0.450 54 A N 1.575 124.383 122.820 -0.019 0.000 1.896 54 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 54 A C 2.295 179.871 177.584 -0.014 0.000 1.206 54 A CA 2.586 54.613 52.037 -0.016 0.000 0.647 54 A CB -0.792 18.200 19.000 -0.013 0.000 0.828 54 A HN 0.339 nan 8.150 nan 0.000 0.455 55 A N -1.710 121.103 122.820 -0.011 0.000 2.206 55 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 55 A C 1.904 179.481 177.584 -0.011 0.000 1.158 55 A CA 2.008 54.039 52.037 -0.011 0.000 0.761 55 A CB -0.569 18.427 19.000 -0.008 0.000 0.801 55 A HN 0.909 nan 8.150 nan 0.000 0.473 56 T N -6.884 107.664 114.554 -0.011 0.000 2.992 56 T HA 0.397 4.747 4.350 -0.000 0.000 0.255 56 T C 1.478 176.172 174.700 -0.011 0.000 0.938 56 T CA 1.049 63.144 62.100 -0.009 0.000 0.895 56 T CB -0.097 68.768 68.868 -0.004 0.000 1.221 56 T HN 1.556 nan 8.240 nan 0.000 0.512 57 G N 2.093 110.883 108.800 -0.017 0.000 2.166 57 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.260 57 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.260 57 G C 0.450 175.336 174.900 -0.024 0.000 0.986 57 G CA 0.298 45.385 45.100 -0.022 0.000 0.683 57 G HN 1.263 nan 8.290 nan 0.000 0.527 58 A N -0.450 122.358 122.820 -0.019 0.000 2.296 58 A HA 0.693 5.013 4.320 -0.000 0.000 0.264 58 A C 0.948 178.496 177.584 -0.060 0.000 1.097 58 A CA 0.009 52.034 52.037 -0.019 0.000 0.811 58 A CB 0.338 19.343 19.000 0.009 0.000 1.072 58 A HN 0.513 nan 8.150 nan 0.000 0.495 59 R N 0.873 121.322 120.500 -0.084 0.000 2.298 59 R HA 0.282 4.622 4.340 -0.000 0.000 0.310 59 R C -2.612 173.460 176.300 -0.380 0.000 1.068 59 R CA -1.498 54.472 56.100 -0.217 0.000 0.957 59 R CB 0.588 30.748 30.300 -0.234 0.000 1.003 59 R HN 0.481 nan 8.270 nan 0.000 0.454 60 P HA 0.254 nan 4.420 nan 0.000 0.296 60 P C -1.186 175.736 177.300 -0.630 0.000 1.306 60 P CA -0.219 62.673 63.100 -0.346 0.000 0.818 60 P CB 0.795 32.383 31.700 -0.188 0.000 0.969 61 F N 0.320 120.270 119.950 -0.000 0.000 2.594 61 F HA 0.409 4.936 4.527 0.000 0.000 0.335 61 F C 1.680 177.477 175.800 -0.005 0.000 1.058 61 F CA -0.471 57.528 58.000 -0.002 0.000 0.981 61 F CB 1.424 40.424 39.000 0.000 0.000 1.289 61 F HN 0.278 nan 8.300 nan 0.000 0.490 62 S N -1.598 114.226 115.700 0.207 0.000 2.603 62 S HA 0.311 4.781 4.470 -0.000 0.000 0.232 62 S C -0.053 174.594 174.600 0.078 0.000 1.016 62 S CA 0.275 58.535 58.200 0.101 0.000 0.976 62 S CB -0.299 62.937 63.200 0.060 0.000 0.921 62 S HN 0.665 nan 8.310 nan 0.000 0.516 63 S N 0.298 116.054 115.700 0.093 0.000 2.579 63 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 63 S C 0.174 174.779 174.600 0.008 0.000 1.141 63 S CA -0.736 57.486 58.200 0.036 0.000 0.843 63 S CB 1.222 64.433 63.200 0.019 0.000 1.122 63 S HN 0.182 nan 8.310 nan 0.000 0.468 64 L N 1.992 123.205 121.223 -0.017 0.000 2.109 64 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 64 L C 2.480 179.292 176.870 -0.098 0.000 1.086 64 L CA 2.542 57.350 54.840 -0.053 0.000 0.760 64 L CB -1.011 41.035 42.059 -0.021 0.000 0.910 64 L HN 0.955 nan 8.230 nan 0.000 0.437 65 S N -0.713 114.949 115.700 -0.063 0.000 2.368 65 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 65 S C 1.698 176.232 174.600 -0.111 0.000 1.030 65 S CA 1.503 59.661 58.200 -0.069 0.000 0.999 65 S CB -0.462 62.718 63.200 -0.034 0.000 0.844 65 S HN 0.597 nan 8.310 nan 0.000 0.459 66 D N 1.118 121.455 120.400 -0.104 0.000 2.117 66 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 66 D C 1.902 177.926 176.300 -0.459 0.000 0.987 66 D CA 1.240 55.160 54.000 -0.133 0.000 0.829 66 D CB -0.484 40.329 40.800 0.022 0.000 0.961 66 D HN 0.491 nan 8.370 nan 0.000 0.460 67 M N -0.032 119.136 119.600 -0.720 0.000 2.149 67 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 67 M C 1.708 177.565 176.300 -0.738 0.000 1.064 67 M CA 1.245 55.661 55.300 -1.474 0.000 1.102 67 M CB 0.097 32.173 32.600 -0.874 0.000 1.369 67 M HN -0.018 nan 8.290 nan 0.000 0.408 68 L N -0.520 120.478 121.223 -0.376 0.000 2.270 68 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 68 L C 2.656 179.429 176.870 -0.161 0.000 1.104 68 L CA 0.643 55.356 54.840 -0.212 0.000 0.804 68 L CB -0.712 41.271 42.059 -0.126 0.000 0.937 68 L HN 0.370 nan 8.230 nan 0.000 0.450 69 A N -0.198 122.528 122.820 -0.158 0.000 1.897 69 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 69 A C 2.116 179.652 177.584 -0.081 0.000 1.181 69 A CA 1.343 53.325 52.037 -0.092 0.000 0.620 69 A CB -0.211 18.752 19.000 -0.061 0.000 0.821 69 A HN 0.451 nan 8.150 nan 0.000 0.443 70 Q N -0.979 118.750 119.800 -0.118 0.000 2.396 70 Q HA 0.239 4.579 4.340 -0.000 0.000 0.209 70 Q C 1.012 177.029 176.000 0.029 0.000 0.906 70 Q CA 0.260 56.060 55.803 -0.005 0.000 0.927 70 Q CB 0.447 29.272 28.738 0.145 0.000 1.069 70 Q HN 0.578 nan 8.270 nan 0.000 0.523 71 G N 1.128 109.866 108.800 -0.105 0.000 2.552 71 G HA2 0.314 4.274 3.960 -0.000 0.000 0.318 71 G HA3 0.314 4.274 3.960 -0.000 0.000 0.318 71 G C -0.155 174.744 174.900 -0.001 0.000 1.240 71 G CA -0.544 44.568 45.100 0.020 0.000 1.002 71 G HN 0.262 nan 8.290 nan 0.000 0.493 72 N N -1.410 117.310 118.700 0.034 0.000 2.390 72 N HA 0.276 5.015 4.740 -0.000 0.000 0.259 72 N C 0.314 175.827 175.510 0.005 0.000 1.395 72 N CA 0.050 53.105 53.050 0.007 0.000 0.852 72 N CB 0.241 38.736 38.487 0.012 0.000 1.371 72 N HN 0.634 nan 8.380 nan 0.000 0.491 73 A N 0.479 123.311 122.820 0.019 0.000 2.587 73 A HA 0.062 4.382 4.320 -0.000 0.000 0.233 73 A C 0.779 178.356 177.584 -0.012 0.000 1.049 73 A CA 0.413 52.459 52.037 0.014 0.000 0.754 73 A CB 0.274 19.309 19.000 0.058 0.000 0.977 73 A HN 0.349 nan 8.150 nan 0.000 0.509 74 D N 0.716 121.093 120.400 -0.038 0.000 2.249 74 D HA 0.206 4.846 4.640 -0.000 0.000 0.205 74 D C 0.622 176.958 176.300 0.059 0.000 0.962 74 D CA 1.695 55.686 54.000 -0.014 0.000 0.860 74 D CB 0.099 40.881 40.800 -0.029 0.000 0.955 74 D HN 0.684 nan 8.370 nan 0.000 0.505 75 A N 0.761 123.615 122.820 0.055 0.000 2.408 75 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 75 A C -0.963 176.777 177.584 0.260 0.000 1.040 75 A CA -0.588 51.575 52.037 0.211 0.000 0.707 75 A CB 1.177 20.348 19.000 0.284 0.000 1.235 75 A HN 0.027 nan 8.150 nan 0.000 0.418 76 L N 2.283 123.630 121.223 0.206 0.000 2.309 76 L HA 0.581 4.921 4.340 -0.000 0.000 0.282 76 L C -0.485 176.475 176.870 0.150 0.000 1.036 76 L CA -0.983 53.954 54.840 0.161 0.000 0.806 76 L CB 1.834 43.941 42.059 0.079 0.000 1.220 76 L HN 0.425 nan 8.230 nan 0.000 0.429 77 V N 4.651 124.624 119.914 0.099 0.000 2.370 77 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 77 V C 0.100 176.131 176.094 -0.105 0.000 1.029 77 V CA -0.480 61.816 62.300 -0.007 0.000 0.870 77 V CB 1.443 33.223 31.823 -0.071 0.000 0.984 77 V HN 0.476 nan 8.190 nan 0.000 0.451 78 L N 4.684 125.816 121.223 -0.152 0.000 2.259 78 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 78 L C 0.729 177.424 176.870 -0.292 0.000 1.051 78 L CA -0.179 54.536 54.840 -0.208 0.000 0.824 78 L CB 0.887 42.801 42.059 -0.243 0.000 1.206 78 L HN 0.702 nan 8.230 nan 0.000 0.429 79 A N 1.883 124.591 122.820 -0.186 0.000 2.749 79 A HA 0.379 4.699 4.320 -0.000 0.000 0.299 79 A C 0.684 178.246 177.584 -0.037 0.000 1.105 79 A CA -0.393 51.577 52.037 -0.111 0.000 0.987 79 A CB -0.171 18.723 19.000 -0.178 0.000 1.180 79 A HN 0.655 nan 8.150 nan 0.000 0.528 80 T N -2.441 112.114 114.554 0.000 0.000 2.810 80 T HA 0.534 4.884 4.350 -0.000 0.000 0.277 80 T C -2.822 171.716 174.700 -0.270 0.000 0.973 80 T CA -2.118 59.917 62.100 -0.108 0.000 0.949 80 T CB 0.113 68.947 68.868 -0.056 0.000 1.075 80 T HN 0.023 nan 8.240 nan 0.000 0.537 81 P HA 0.054 nan 4.420 nan 0.000 0.263 81 P C 0.644 177.581 177.300 -0.604 0.000 1.168 81 P CA 0.292 62.660 63.100 -1.220 0.000 0.759 81 P CB 0.243 31.334 31.700 -1.014 0.000 0.782 82 S N 2.709 118.079 115.700 -0.549 0.000 2.382 82 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 82 S C 2.187 176.547 174.600 -0.401 0.000 1.027 82 S CA 1.539 59.249 58.200 -0.816 0.000 0.991 82 S CB -0.836 62.250 63.200 -0.190 0.000 0.823 82 S HN 0.716 nan 8.310 nan 0.000 0.469 83 G N 1.632 110.487 108.800 0.091 0.000 2.448 83 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 83 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 83 G C 1.221 176.365 174.900 0.407 0.000 1.127 83 G CA 0.463 45.755 45.100 0.321 0.000 0.766 83 G HN 0.469 nan 8.290 nan 0.000 0.552 84 L N -0.474 120.937 121.223 0.313 0.000 2.376 84 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 84 L C 2.448 179.487 176.870 0.280 0.000 1.133 84 L CA 0.403 55.438 54.840 0.326 0.000 0.816 84 L CB -0.442 41.702 42.059 0.142 0.000 0.933 84 L HN 0.353 nan 8.230 nan 0.000 0.449 85 H N -0.003 119.118 119.070 0.085 0.000 2.352 85 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 85 H C -0.512 174.786 175.328 -0.049 0.000 1.097 85 H CA 1.083 57.139 56.048 0.013 0.000 1.311 85 H CB -0.869 28.893 29.762 0.000 0.000 1.377 85 H HN 0.318 nan 8.280 nan 0.000 0.504 86 P HA -0.150 nan 4.420 nan 0.000 0.220 86 P C 0.529 177.635 177.300 -0.323 0.000 1.152 86 P CA 1.184 64.103 63.100 -0.301 0.000 0.812 86 P CB -0.178 31.148 31.700 -0.622 0.000 0.792 87 W N 0.158 121.508 121.300 0.084 0.000 2.453 87 W HA 0.006 4.665 4.660 -0.000 0.000 0.289 87 W C 2.484 179.032 176.519 0.048 0.000 1.215 87 W CA 0.389 57.771 57.345 0.062 0.000 1.297 87 W CB -1.082 28.425 29.460 0.078 0.000 1.113 87 W HN -0.034 nan 8.180 nan 0.000 0.551 88 Q N 0.427 120.366 119.800 0.232 0.000 2.124 88 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 88 Q C 2.395 178.440 176.000 0.074 0.000 0.977 88 Q CA 1.657 57.539 55.803 0.131 0.000 0.850 88 Q CB -0.592 28.207 28.738 0.101 0.000 0.901 88 Q HN 0.332 nan 8.270 nan 0.000 0.429 89 A N 0.657 123.504 122.820 0.045 0.000 1.968 89 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 89 A C 2.003 179.591 177.584 0.006 0.000 1.169 89 A CA 0.698 52.742 52.037 0.012 0.000 0.638 89 A CB -0.365 18.625 19.000 -0.016 0.000 0.812 89 A HN 0.269 nan 8.150 nan 0.000 0.446 90 I N -0.731 119.846 120.570 0.013 0.000 2.252 90 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 90 I C 2.559 178.702 176.117 0.042 0.000 1.102 90 I CA 1.537 62.851 61.300 0.023 0.000 1.385 90 I CB -0.220 37.814 38.000 0.056 0.000 1.064 90 I HN 0.461 nan 8.210 nan 0.000 0.414 91 E N 0.717 120.956 120.200 0.065 0.000 2.031 91 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 91 E C 2.385 178.994 176.600 0.015 0.000 0.994 91 E CA 1.519 57.947 56.400 0.046 0.000 0.800 91 E CB 0.096 29.831 29.700 0.058 0.000 0.752 91 E HN 0.207 nan 8.360 nan 0.000 0.447 92 V N 1.369 121.291 119.914 0.013 0.000 2.278 92 V HA -0.359 3.761 4.120 -0.000 0.000 0.251 92 V C 2.409 178.495 176.094 -0.013 0.000 1.062 92 V CA 2.179 64.478 62.300 -0.002 0.000 1.038 92 V CB -0.820 31.011 31.823 0.013 0.000 0.646 92 V HN 0.429 nan 8.190 nan 0.000 0.447 93 A N -1.374 121.441 122.820 -0.009 0.000 1.930 93 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 93 A C 2.130 179.698 177.584 -0.027 0.000 1.175 93 A CA 1.788 53.812 52.037 -0.022 0.000 0.627 93 A CB -0.541 18.448 19.000 -0.019 0.000 0.815 93 A HN 0.567 nan 8.150 nan 0.000 0.443 94 Q N -0.839 118.953 119.800 -0.014 0.000 2.297 94 Q HA -0.054 4.286 4.340 -0.000 0.000 0.208 94 Q C 1.441 177.427 176.000 -0.023 0.000 0.981 94 Q CA 1.304 57.100 55.803 -0.012 0.000 0.876 94 Q CB -0.261 28.479 28.738 0.002 0.000 0.921 94 Q HN 0.646 nan 8.270 nan 0.000 0.446 95 A N -1.214 121.587 122.820 -0.031 0.000 2.545 95 A HA 0.465 4.785 4.320 -0.000 0.000 0.277 95 A C 1.058 178.608 177.584 -0.056 0.000 1.301 95 A CA 0.292 52.305 52.037 -0.041 0.000 0.935 95 A CB -0.288 18.686 19.000 -0.043 0.000 1.093 95 A HN 0.353 nan 8.150 nan 0.000 0.519 96 G N 0.418 109.179 108.800 -0.064 0.000 2.258 96 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.274 96 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.274 96 G C 0.176 174.982 174.900 -0.156 0.000 1.021 96 G CA 0.524 45.567 45.100 -0.096 0.000 0.798 96 G HN 0.531 nan 8.290 nan 0.000 0.507 97 R N -0.373 120.043 120.500 -0.140 0.000 2.720 97 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 97 R C 0.172 176.371 176.300 -0.167 0.000 0.991 97 R CA -0.977 55.013 56.100 -0.183 0.000 1.010 97 R CB 0.579 30.837 30.300 -0.070 0.000 1.141 97 R HN 0.376 nan 8.270 nan 0.000 0.494 98 H N 0.116 119.225 119.070 0.065 0.000 2.690 98 H HA 0.187 4.743 4.556 -0.000 0.000 0.365 98 H C -0.119 175.298 175.328 0.148 0.000 1.142 98 H CA -0.098 56.022 56.048 0.119 0.000 1.417 98 H CB 0.931 30.816 29.762 0.206 0.000 1.446 98 H HN 0.065 nan 8.280 nan 0.000 0.599 99 V N 3.539 123.629 119.914 0.293 0.000 2.357 99 V HA 0.119 4.238 4.120 -0.000 0.000 0.284 99 V C 0.106 176.392 176.094 0.318 0.000 1.018 99 V CA -0.738 61.689 62.300 0.212 0.000 0.841 99 V CB 1.549 33.430 31.823 0.097 0.000 0.991 99 V HN 0.425 nan 8.190 nan 0.000 0.437 100 V N 4.070 124.145 119.914 0.268 0.000 2.304 100 V HA 0.337 4.457 4.120 -0.000 0.000 0.269 100 V C 0.492 176.628 176.094 0.069 0.000 1.036 100 V CA -0.091 62.347 62.300 0.230 0.000 0.840 100 V CB 1.367 33.286 31.823 0.160 0.000 1.036 100 V HN 0.854 nan 8.190 nan 0.000 0.466 101 S N 4.560 120.278 115.700 0.031 0.000 2.438 101 S HA 0.322 4.792 4.470 -0.000 0.000 0.293 101 S C 0.218 174.732 174.600 -0.143 0.000 1.141 101 S CA -0.645 57.468 58.200 -0.146 0.000 1.080 101 S CB 0.491 63.620 63.200 -0.118 0.000 0.978 101 S HN 0.722 nan 8.310 nan 0.000 0.479 102 E N 2.511 122.568 120.200 -0.237 0.000 2.492 102 E HA 0.003 4.353 4.350 -0.000 0.000 0.266 102 E C 0.075 176.716 176.600 0.069 0.000 1.187 102 E CA 0.261 56.639 56.400 -0.037 0.000 1.036 102 E CB 0.304 30.043 29.700 0.064 0.000 0.994 102 E HN 0.674 nan 8.360 nan 0.000 0.468 103 K N 1.279 121.758 120.400 0.131 0.000 2.098 103 K HA 0.424 4.744 4.320 -0.000 0.000 0.261 103 K C -2.475 174.245 176.600 0.199 0.000 0.987 103 K CA -1.922 54.428 56.287 0.106 0.000 0.916 103 K CB -0.219 32.238 32.500 -0.071 0.000 1.039 103 K HN 0.080 nan 8.250 nan 0.000 0.455 104 P HA 0.134 nan 4.420 nan 0.000 0.278 104 P C 0.342 177.763 177.300 0.202 0.000 1.266 104 P CA -0.622 62.542 63.100 0.107 0.000 0.807 104 P CB 0.714 32.463 31.700 0.082 0.000 1.094 105 M N -0.972 118.712 119.600 0.141 0.000 2.419 105 M HA 0.344 4.824 4.480 -0.000 0.000 0.264 105 M C 0.488 176.867 176.300 0.132 0.000 1.082 105 M CA 1.015 56.410 55.300 0.159 0.000 1.119 105 M CB -0.074 32.561 32.600 0.059 0.000 1.398 105 M HN 0.245 nan 8.290 nan 0.000 0.453 106 A N 0.404 123.272 122.820 0.081 0.000 2.610 106 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 106 A C 0.368 177.993 177.584 0.068 0.000 1.086 106 A CA -0.093 51.962 52.037 0.030 0.000 0.677 106 A CB 0.650 19.633 19.000 -0.029 0.000 1.278 106 A HN 0.339 nan 8.150 nan 0.000 0.414 107 T N -1.977 112.626 114.554 0.082 0.000 3.040 107 T HA 0.347 4.697 4.350 -0.000 0.000 0.250 107 T C 0.530 175.319 174.700 0.147 0.000 1.058 107 T CA 0.301 62.488 62.100 0.144 0.000 0.988 107 T CB -0.136 68.844 68.868 0.186 0.000 0.993 107 T HN 0.577 nan 8.240 nan 0.000 0.519 108 R N -0.094 120.470 120.500 0.106 0.000 2.621 108 R HA 0.378 4.718 4.340 -0.000 0.000 0.292 108 R C 0.433 176.816 176.300 0.139 0.000 0.969 108 R CA -0.918 55.257 56.100 0.124 0.000 0.887 108 R CB 1.308 31.667 30.300 0.098 0.000 1.180 108 R HN 0.282 nan 8.270 nan 0.000 0.450 109 W N 3.968 125.253 121.300 -0.025 0.000 2.318 109 W HA -0.261 4.399 4.660 -0.001 0.000 0.313 109 W C 0.653 177.143 176.519 -0.049 0.000 1.221 109 W CA 1.569 58.889 57.345 -0.042 0.000 1.266 109 W CB 0.356 29.790 29.460 -0.043 0.000 1.150 109 W HN 0.643 nan 8.180 nan 0.000 0.496 110 E N 0.469 120.623 120.200 -0.076 0.000 2.153 110 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 110 E C 1.517 177.961 176.600 -0.259 0.000 0.988 110 E CA 1.560 57.821 56.400 -0.232 0.000 0.811 110 E CB -0.458 29.206 29.700 -0.060 0.000 0.746 110 E HN 0.365 nan 8.360 nan 0.000 0.466 111 D N -0.257 120.018 120.400 -0.207 0.000 2.149 111 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 111 D C 1.915 177.994 176.300 -0.370 0.000 0.972 111 D CA 1.224 55.006 54.000 -0.363 0.000 0.835 111 D CB -0.544 40.042 40.800 -0.356 0.000 0.966 111 D HN 0.257 nan 8.370 nan 0.000 0.476 112 G N 0.751 109.383 108.800 -0.280 0.000 2.404 112 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 112 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 112 G C 1.679 176.370 174.900 -0.348 0.000 1.174 112 G CA 0.639 45.587 45.100 -0.254 0.000 0.780 112 G HN 0.231 nan 8.290 nan 0.000 0.537 113 K N -0.250 119.836 120.400 -0.525 0.000 2.097 113 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 113 K C 2.572 178.984 176.600 -0.313 0.000 1.049 113 K CA 0.882 56.874 56.287 -0.492 0.000 0.933 113 K CB -0.116 32.010 32.500 -0.624 0.000 0.717 113 K HN 0.146 nan 8.250 nan 0.000 0.442 114 R N 1.020 121.340 120.500 -0.300 0.000 2.075 114 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 114 R C 2.409 178.581 176.300 -0.214 0.000 1.126 114 R CA 1.719 57.680 56.100 -0.231 0.000 0.963 114 R CB -0.106 30.049 30.300 -0.241 0.000 0.858 114 R HN 0.288 nan 8.270 nan 0.000 0.435 115 M N -1.052 118.395 119.600 -0.255 0.000 2.296 115 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 115 M C 1.637 177.853 176.300 -0.141 0.000 1.064 115 M CA 1.465 56.648 55.300 -0.195 0.000 1.109 115 M CB -0.162 32.319 32.600 -0.199 0.000 1.396 115 M HN -0.078 nan 8.290 nan 0.000 0.430 116 V N 1.287 121.107 119.914 -0.156 0.000 2.453 116 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 116 V C 2.629 178.660 176.094 -0.104 0.000 1.048 116 V CA 1.938 64.163 62.300 -0.124 0.000 1.049 116 V CB -0.777 30.967 31.823 -0.131 0.000 0.672 116 V HN 0.545 nan 8.190 nan 0.000 0.457 117 K N -0.037 120.296 120.400 -0.112 0.000 2.057 117 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 117 K C 2.230 178.791 176.600 -0.065 0.000 1.050 117 K CA 1.334 57.570 56.287 -0.085 0.000 0.935 117 K CB -0.262 32.186 32.500 -0.087 0.000 0.715 117 K HN 0.441 nan 8.250 nan 0.000 0.439 118 A N 0.575 123.355 122.820 -0.067 0.000 1.933 118 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 118 A C 2.368 179.927 177.584 -0.042 0.000 1.175 118 A CA 1.566 53.575 52.037 -0.046 0.000 0.628 118 A CB -0.888 18.088 19.000 -0.040 0.000 0.814 118 A HN 0.496 nan 8.150 nan 0.000 0.444 119 C N -0.680 118.590 119.300 -0.050 0.000 2.446 119 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 119 C C 2.386 177.353 174.990 -0.039 0.000 1.275 119 C CA 0.954 59.947 59.018 -0.041 0.000 1.727 119 C CB -1.193 26.518 27.740 -0.048 0.000 2.010 119 C HN 0.612 nan 8.230 nan 0.000 0.486 120 D N 0.619 120.990 120.400 -0.047 0.000 2.103 120 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 120 D C 2.081 178.363 176.300 -0.030 0.000 0.997 120 D CA 1.538 55.514 54.000 -0.041 0.000 0.833 120 D CB -0.459 40.314 40.800 -0.044 0.000 0.961 120 D HN 0.565 nan 8.370 nan 0.000 0.447 121 E N -0.394 119.787 120.200 -0.031 0.000 2.106 121 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 121 E C 1.873 178.460 176.600 -0.022 0.000 0.984 121 E CA 0.918 57.303 56.400 -0.025 0.000 0.806 121 E CB -0.035 29.650 29.700 -0.025 0.000 0.750 121 E HN 0.218 nan 8.360 nan 0.000 0.458 122 A N -0.339 122.466 122.820 -0.024 0.000 2.168 122 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 122 A C 1.856 179.425 177.584 -0.026 0.000 1.152 122 A CA 1.156 53.177 52.037 -0.026 0.000 0.716 122 A CB -0.533 18.448 19.000 -0.031 0.000 0.794 122 A HN 0.434 nan 8.150 nan 0.000 0.465 123 G N -1.903 106.886 108.800 -0.018 0.000 2.179 123 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 123 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 123 G C 0.359 175.267 174.900 0.013 0.000 0.977 123 G CA 0.320 45.416 45.100 -0.006 0.000 0.641 123 G HN 0.706 nan 8.290 nan 0.000 0.533 124 V N -0.003 119.913 119.914 0.003 0.000 3.214 124 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 124 V C 1.100 177.268 176.094 0.123 0.000 1.078 124 V CA -0.377 61.956 62.300 0.054 0.000 1.077 124 V CB 1.486 33.301 31.823 -0.012 0.000 1.121 124 V HN 0.409 nan 8.190 nan 0.000 0.468 125 R N 1.287 121.975 120.500 0.313 0.000 2.474 125 R HA 0.635 4.975 4.340 -0.000 0.000 0.295 125 R C -1.120 175.077 176.300 -0.171 0.000 0.980 125 R CA -0.445 55.617 56.100 -0.063 0.000 0.934 125 R CB 1.235 31.390 30.300 -0.241 0.000 1.101 125 R HN 0.509 nan 8.270 nan 0.000 0.469 126 L N 4.583 125.586 121.223 -0.367 0.000 2.342 126 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 126 L C -1.761 174.878 176.870 -0.385 0.000 0.997 126 L CA -0.111 54.578 54.840 -0.252 0.000 0.838 126 L CB 0.689 42.678 42.059 -0.117 0.000 1.224 126 L HN 0.492 nan 8.230 nan 0.000 0.416 127 F N 4.267 124.241 119.950 0.040 0.000 2.422 127 F HA 0.694 5.221 4.527 0.000 0.000 0.333 127 F C 0.137 175.978 175.800 0.069 0.000 1.095 127 F CA -0.842 57.198 58.000 0.067 0.000 1.038 127 F CB 1.842 40.891 39.000 0.082 0.000 1.156 127 F HN 0.129 nan 8.300 nan 0.000 0.483 128 V N 3.322 123.374 119.914 0.230 0.000 2.495 128 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 128 V C -0.334 175.732 176.094 -0.046 0.000 1.031 128 V CA -1.039 61.309 62.300 0.080 0.000 0.871 128 V CB 1.724 33.561 31.823 0.024 0.000 0.988 128 V HN 0.503 nan 8.190 nan 0.000 0.432 129 V N 6.187 125.965 119.914 -0.227 0.000 2.381 129 V HA 0.181 4.301 4.120 -0.000 0.000 0.257 129 V C 0.570 176.345 176.094 -0.531 0.000 1.057 129 V CA -0.005 61.853 62.300 -0.736 0.000 1.013 129 V CB 0.085 31.660 31.823 -0.414 0.000 1.069 129 V HN 0.718 nan 8.190 nan 0.000 0.484 130 K N 5.697 125.732 120.400 -0.608 0.000 2.602 130 K HA 0.184 4.504 4.320 -0.000 0.000 0.201 130 K C 1.368 177.752 176.600 -0.361 0.000 1.070 130 K CA -0.337 55.767 56.287 -0.305 0.000 1.026 130 K CB 1.244 33.604 32.500 -0.233 0.000 1.534 130 K HN 0.744 nan 8.250 nan 0.000 0.560 131 Q N 0.245 119.784 119.800 -0.434 0.000 2.308 131 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 131 Q C 0.331 176.200 176.000 -0.218 0.000 0.985 131 Q CA 1.529 57.139 55.803 -0.322 0.000 0.881 131 Q CB -0.058 28.428 28.738 -0.420 0.000 0.917 131 Q HN 0.197 nan 8.270 nan 0.000 0.443 132 N N 1.199 119.751 118.700 -0.246 0.000 2.459 132 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 132 N C 1.429 176.843 175.510 -0.159 0.000 1.046 132 N CA 0.606 53.538 53.050 -0.196 0.000 0.904 132 N CB -0.190 38.151 38.487 -0.243 0.000 0.964 132 N HN 0.373 nan 8.380 nan 0.000 0.444 133 R N 0.287 120.613 120.500 -0.290 0.000 2.285 133 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 133 R C 1.243 177.465 176.300 -0.131 0.000 1.068 133 R CA 0.514 56.316 56.100 -0.497 0.000 1.004 133 R CB 0.158 29.894 30.300 -0.941 0.000 0.873 133 R HN 0.124 nan 8.270 nan 0.000 0.467 134 R N 0.323 120.790 120.500 -0.054 0.000 2.276 134 R HA 0.079 4.419 4.340 -0.000 0.000 0.196 134 R C -0.032 176.303 176.300 0.059 0.000 0.961 134 R CA -0.001 56.117 56.100 0.030 0.000 1.024 134 R CB -0.293 30.027 30.300 0.032 0.000 0.940 134 R HN 0.127 nan 8.270 nan 0.000 0.480 135 N N 1.564 120.295 118.700 0.053 0.000 2.294 135 N HA -0.070 4.670 4.740 -0.000 0.000 0.263 135 N C 1.010 176.577 175.510 0.096 0.000 1.281 135 N CA 0.404 53.495 53.050 0.069 0.000 0.846 135 N CB 0.822 39.355 38.487 0.076 0.000 1.061 135 N HN 0.102 nan 8.380 nan 0.000 0.478 136 A N 2.599 125.462 122.820 0.072 0.000 1.940 136 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 136 A C 2.151 179.779 177.584 0.073 0.000 1.176 136 A CA 2.195 54.273 52.037 0.069 0.000 0.631 136 A CB -1.109 17.919 19.000 0.047 0.000 0.814 136 A HN 0.799 nan 8.150 nan 0.000 0.446 137 T N -0.683 113.916 114.554 0.075 0.000 2.635 137 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 137 T C 1.791 176.580 174.700 0.147 0.000 1.040 137 T CA 1.721 63.875 62.100 0.090 0.000 1.156 137 T CB -0.777 68.147 68.868 0.094 0.000 0.863 137 T HN 0.319 nan 8.240 nan 0.000 0.430 138 L N 0.637 121.968 121.223 0.179 0.000 2.141 138 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 138 L C 3.334 180.349 176.870 0.241 0.000 1.094 138 L CA 0.984 55.967 54.840 0.238 0.000 0.763 138 L CB -0.660 41.600 42.059 0.334 0.000 0.908 138 L HN 0.250 nan 8.230 nan 0.000 0.437 139 Q N 0.230 120.169 119.800 0.233 0.000 2.084 139 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 139 Q C 2.389 178.467 176.000 0.131 0.000 0.978 139 Q CA 1.472 57.395 55.803 0.200 0.000 0.844 139 Q CB -0.296 28.543 28.738 0.169 0.000 0.898 139 Q HN 0.561 nan 8.270 nan 0.000 0.426 140 L N -0.292 121.005 121.223 0.123 0.000 2.046 140 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 140 L C 2.484 179.520 176.870 0.277 0.000 1.077 140 L CA 0.772 55.695 54.840 0.138 0.000 0.747 140 L CB -0.694 41.376 42.059 0.018 0.000 0.896 140 L HN 0.014 nan 8.230 nan 0.000 0.432 141 V N 0.211 120.307 119.914 0.304 0.000 2.295 141 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 141 V C 2.625 178.787 176.094 0.113 0.000 1.049 141 V CA 1.952 64.436 62.300 0.307 0.000 1.024 141 V CB -0.496 31.484 31.823 0.262 0.000 0.648 141 V HN 0.395 nan 8.190 nan 0.000 0.447 142 K N 1.029 121.412 120.400 -0.028 0.000 2.044 142 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 142 K C 2.034 178.583 176.600 -0.086 0.000 1.049 142 K CA 1.864 58.032 56.287 -0.199 0.000 0.927 142 K CB -0.412 31.898 32.500 -0.316 0.000 0.713 142 K HN 0.411 nan 8.250 nan 0.000 0.443 143 K N -0.330 120.062 120.400 -0.012 0.000 2.025 143 K HA -0.008 4.311 4.320 -0.000 0.000 0.207 143 K C 2.200 178.756 176.600 -0.073 0.000 1.049 143 K CA 1.104 57.373 56.287 -0.029 0.000 0.933 143 K CB -0.300 32.190 32.500 -0.016 0.000 0.714 143 K HN 0.254 nan 8.250 nan 0.000 0.438 144 A N 1.726 124.512 122.820 -0.057 0.000 1.940 144 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 144 A C 2.117 179.686 177.584 -0.025 0.000 1.176 144 A CA 1.387 53.314 52.037 -0.184 0.000 0.631 144 A CB -0.627 18.187 19.000 -0.311 0.000 0.814 144 A HN 0.194 nan 8.150 nan 0.000 0.446 145 I N -0.926 119.697 120.570 0.089 0.000 2.353 145 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 145 I C 2.439 178.541 176.117 -0.025 0.000 1.119 145 I CA 1.412 62.761 61.300 0.081 0.000 1.417 145 I CB -0.339 37.608 38.000 -0.090 0.000 1.078 145 I HN 0.407 nan 8.210 nan 0.000 0.421 146 E N 0.524 120.690 120.200 -0.057 0.000 2.107 146 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 146 E C 1.919 178.492 176.600 -0.044 0.000 0.982 146 E CA 0.814 57.182 56.400 -0.054 0.000 0.809 146 E CB -0.020 29.652 29.700 -0.046 0.000 0.756 146 E HN 0.522 nan 8.360 nan 0.000 0.459 147 Q N -0.414 119.349 119.800 -0.062 0.000 2.515 147 Q HA 0.030 4.370 4.340 -0.000 0.000 0.212 147 Q C 0.951 176.912 176.000 -0.064 0.000 0.970 147 Q CA 0.537 56.302 55.803 -0.062 0.000 0.941 147 Q CB 0.363 29.044 28.738 -0.095 0.000 0.998 147 Q HN 0.383 nan 8.270 nan 0.000 0.518 148 G N 1.312 110.080 108.800 -0.053 0.000 2.160 148 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.251 148 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.251 148 G C 0.621 175.489 174.900 -0.053 0.000 1.008 148 G CA 0.440 45.515 45.100 -0.041 0.000 0.724 148 G HN 0.389 nan 8.290 nan 0.000 0.514 149 R N -1.180 119.245 120.500 -0.126 0.000 2.316 149 R HA 0.223 4.563 4.340 -0.000 0.000 0.202 149 R C 1.686 177.925 176.300 -0.101 0.000 1.029 149 R CA 0.820 56.771 56.100 -0.248 0.000 1.018 149 R CB -0.142 29.732 30.300 -0.711 0.000 0.888 149 R HN 0.484 nan 8.270 nan 0.000 0.471 150 F N 0.166 120.102 119.950 -0.023 0.000 2.619 150 F HA 0.201 4.728 4.527 0.000 0.000 0.293 150 F C 1.788 177.499 175.800 -0.149 0.000 1.119 150 F CA 0.666 58.647 58.000 -0.033 0.000 1.445 150 F CB 0.202 39.111 39.000 -0.152 0.000 1.119 150 F HN 0.159 nan 8.300 nan 0.000 0.573 151 G N 0.591 109.404 108.800 0.022 0.000 2.598 151 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 151 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 151 G C -0.251 174.539 174.900 -0.183 0.000 1.302 151 G CA -0.807 44.250 45.100 -0.072 0.000 0.903 151 G HN 0.113 nan 8.290 nan 0.000 0.575 152 R N 0.242 120.576 120.500 -0.276 0.000 2.449 152 R HA 0.278 4.618 4.340 -0.000 0.000 0.296 152 R C 0.712 176.534 176.300 -0.797 0.000 1.047 152 R CA 0.030 55.877 56.100 -0.421 0.000 1.018 152 R CB -0.372 29.791 30.300 -0.228 0.000 0.962 152 R HN 0.437 nan 8.270 nan 0.000 0.428 153 I N 4.596 124.766 120.570 -0.667 0.000 2.396 153 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 153 I C 0.230 176.092 176.117 -0.425 0.000 0.999 153 I CA -0.167 60.741 61.300 -0.654 0.000 1.310 153 I CB 0.902 38.495 38.000 -0.677 0.000 1.404 153 I HN 0.602 nan 8.210 nan 0.000 0.496 154 Y N 4.028 124.231 120.300 -0.160 0.000 2.585 154 Y HA 0.343 4.893 4.550 -0.000 0.000 0.272 154 Y C 0.298 176.171 175.900 -0.045 0.000 1.119 154 Y CA -0.457 57.601 58.100 -0.071 0.000 1.255 154 Y CB 0.423 38.857 38.460 -0.043 0.000 1.284 154 Y HN 0.506 nan 8.280 nan 0.000 0.499 155 M N 0.032 119.671 119.600 0.066 0.000 2.413 155 M HA 0.698 5.178 4.480 -0.000 0.000 0.287 155 M C -2.384 173.893 176.300 -0.038 0.000 1.186 155 M CA -0.842 54.494 55.300 0.061 0.000 0.927 155 M CB 2.050 34.699 32.600 0.083 0.000 1.715 155 M HN -0.237 nan 8.290 nan 0.000 0.478 156 V N 2.817 122.738 119.914 0.010 0.000 2.777 156 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 156 V C -0.903 175.253 176.094 0.103 0.000 1.112 156 V CA -0.498 61.786 62.300 -0.027 0.000 0.917 156 V CB 2.412 34.123 31.823 -0.186 0.000 1.018 156 V HN 0.909 nan 8.190 nan 0.000 0.426 157 T N 3.521 118.118 114.554 0.072 0.000 2.881 157 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 157 T C -1.032 173.702 174.700 0.057 0.000 1.000 157 T CA -0.467 61.683 62.100 0.083 0.000 0.978 157 T CB 1.886 70.788 68.868 0.058 0.000 0.997 157 T HN 0.407 nan 8.240 nan 0.000 0.443 158 V N 4.344 124.285 119.914 0.045 0.000 2.623 158 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 158 V C -1.008 174.985 176.094 -0.168 0.000 1.054 158 V CA -1.030 61.263 62.300 -0.012 0.000 0.882 158 V CB 2.153 34.025 31.823 0.082 0.000 1.002 158 V HN 0.787 nan 8.190 nan 0.000 0.424 159 N N 2.973 121.445 118.700 -0.382 0.000 2.314 159 N HA 0.645 5.385 4.740 -0.000 0.000 0.294 159 N C -1.026 173.895 175.510 -0.980 0.000 1.029 159 N CA -0.378 52.162 53.050 -0.850 0.000 0.845 159 N CB 2.584 40.300 38.487 -1.286 0.000 1.321 159 N HN 0.369 nan 8.380 nan 0.000 0.481 160 V N 3.143 122.439 119.914 -1.030 0.000 2.327 160 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 160 V C -1.151 174.571 176.094 -0.621 0.000 1.019 160 V CA -0.578 61.056 62.300 -1.110 0.000 0.814 160 V CB -0.168 30.887 31.823 -1.279 0.000 1.040 160 V HN 0.411 nan 8.190 nan 0.000 0.440 161 F N 3.470 123.217 119.950 -0.339 0.000 2.307 161 F HA 0.643 5.170 4.527 -0.000 0.000 0.369 161 F C -0.263 175.658 175.800 0.202 0.000 1.076 161 F CA -1.424 56.536 58.000 -0.068 0.000 1.149 161 F CB 0.572 39.565 39.000 -0.012 0.000 1.410 161 F HN 0.357 nan 8.300 nan 0.000 0.481 162 W N 0.341 121.690 121.300 0.082 0.000 3.164 162 W HA 0.687 5.347 4.660 0.000 0.000 0.325 162 W C -0.565 175.951 176.519 -0.005 0.000 1.228 162 W CA -1.382 55.966 57.345 0.006 0.000 1.024 162 W CB 1.192 30.627 29.460 -0.042 0.000 1.534 162 W HN -0.073 nan 8.180 nan 0.000 0.614 163 T N 3.196 117.845 114.554 0.158 0.000 2.949 163 T HA 0.496 4.846 4.350 -0.000 0.000 0.300 163 T C -0.624 174.047 174.700 -0.047 0.000 0.988 163 T CA -0.816 61.313 62.100 0.049 0.000 0.993 163 T CB 1.327 70.194 68.868 -0.003 0.000 0.984 163 T HN -0.008 nan 8.240 nan 0.000 0.442 164 R N 3.605 124.094 120.500 -0.018 0.000 2.451 164 R HA 0.480 4.820 4.340 -0.000 0.000 0.307 164 R C -2.912 173.449 176.300 0.102 0.000 0.965 164 R CA -2.294 53.723 56.100 -0.138 0.000 0.865 164 R CB 1.859 31.939 30.300 -0.368 0.000 1.174 164 R HN 0.395 nan 8.270 nan 0.000 0.455 165 P HA 0.135 nan 4.420 nan 0.000 0.278 165 P C 0.269 177.730 177.300 0.268 0.000 1.258 165 P CA -0.449 62.744 63.100 0.156 0.000 0.811 165 P CB 1.066 32.823 31.700 0.095 0.000 1.063 166 Q N 0.868 120.804 119.800 0.226 0.000 2.248 166 Q HA -0.213 4.126 4.340 -0.000 0.000 0.208 166 Q C 1.576 177.701 176.000 0.209 0.000 0.984 166 Q CA 1.898 57.846 55.803 0.242 0.000 0.875 166 Q CB -0.473 28.335 28.738 0.116 0.000 0.910 166 Q HN 0.404 nan 8.270 nan 0.000 0.433 167 E N -1.065 119.222 120.200 0.144 0.000 2.358 167 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 167 E C 1.620 178.260 176.600 0.067 0.000 1.010 167 E CA 0.796 57.247 56.400 0.085 0.000 0.856 167 E CB -0.706 29.032 29.700 0.062 0.000 0.795 167 E HN 0.641 nan 8.360 nan 0.000 0.504 168 Y N 1.027 121.300 120.300 -0.045 0.000 2.184 168 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 168 Y C 1.794 177.542 175.900 -0.253 0.000 1.129 168 Y CA 1.323 59.316 58.100 -0.178 0.000 1.144 168 Y CB -0.436 37.847 38.460 -0.295 0.000 0.995 168 Y HN -0.163 nan 8.280 nan 0.000 0.513 169 Y N 0.638 120.840 120.300 -0.162 0.000 2.293 169 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 169 Y C 2.064 177.799 175.900 -0.274 0.000 1.137 169 Y CA 1.501 59.412 58.100 -0.315 0.000 1.202 169 Y CB -0.542 37.855 38.460 -0.106 0.000 0.990 169 Y HN 0.153 nan 8.280 nan 0.000 0.537 170 D N -0.302 120.094 120.400 -0.008 0.000 2.309 170 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 170 D C 2.080 178.335 176.300 -0.076 0.000 0.968 170 D CA 0.989 54.973 54.000 -0.026 0.000 0.882 170 D CB -0.250 40.557 40.800 0.012 0.000 0.918 170 D HN 0.358 nan 8.370 nan 0.000 0.503 171 A N -0.133 122.599 122.820 -0.147 0.000 2.066 171 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 171 A C 1.067 178.588 177.584 -0.104 0.000 1.157 171 A CA 1.156 53.120 52.037 -0.123 0.000 0.670 171 A CB 0.170 19.081 19.000 -0.148 0.000 0.804 171 A HN 0.185 nan 8.150 nan 0.000 0.453 172 A N -1.435 121.285 122.820 -0.165 0.000 2.465 172 A HA 0.589 4.909 4.320 -0.000 0.000 0.292 172 A C 0.529 178.029 177.584 -0.140 0.000 1.041 172 A CA -0.628 51.357 52.037 -0.087 0.000 0.718 172 A CB 0.701 19.705 19.000 0.007 0.000 1.266 172 A HN 0.247 nan 8.150 nan 0.000 0.403 173 R N 1.788 122.283 120.500 -0.008 0.000 2.170 173 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 173 R C 1.695 178.017 176.300 0.037 0.000 1.145 173 R CA 2.269 58.377 56.100 0.012 0.000 0.984 173 R CB -0.129 30.205 30.300 0.057 0.000 0.869 173 R HN 0.950 nan 8.270 nan 0.000 0.455 174 W N 2.064 123.367 121.300 0.005 0.000 2.465 174 W HA -0.018 4.642 4.660 -0.000 0.000 0.268 174 W C -0.132 176.485 176.519 0.162 0.000 1.242 174 W CA -0.115 57.272 57.345 0.070 0.000 1.248 174 W CB -0.347 29.072 29.460 -0.069 0.000 1.118 174 W HN -0.119 nan 8.180 nan 0.000 0.587 175 R N 0.868 120.948 120.500 -0.702 0.000 2.438 175 R HA 0.271 4.611 4.340 -0.000 0.000 0.287 175 R C 1.399 177.576 176.300 -0.205 0.000 1.077 175 R CA 0.801 56.432 56.100 -0.782 0.000 1.034 175 R CB 0.443 30.253 30.300 -0.816 0.000 0.993 175 R HN 0.266 nan 8.270 nan 0.000 0.459 176 G N 1.968 110.718 108.800 -0.082 0.000 2.212 176 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 176 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 176 G C 0.028 174.798 174.900 -0.216 0.000 0.978 176 G CA 0.110 45.148 45.100 -0.104 0.000 0.632 176 G HN 0.500 nan 8.290 nan 0.000 0.537 177 K N -0.272 120.081 120.400 -0.077 0.000 2.298 177 K HA 0.241 4.561 4.320 -0.000 0.000 0.280 177 K C 1.101 177.683 176.600 -0.030 0.000 1.032 177 K CA -0.387 55.872 56.287 -0.046 0.000 0.958 177 K CB 0.551 33.168 32.500 0.195 0.000 0.978 177 K HN 0.352 nan 8.250 nan 0.000 0.472 178 W N 1.612 122.920 121.300 0.014 0.000 2.321 178 W HA -0.230 4.431 4.660 0.001 0.000 0.306 178 W C 2.103 178.589 176.519 -0.056 0.000 1.217 178 W CA 0.935 58.274 57.345 -0.011 0.000 1.257 178 W CB -0.020 29.408 29.460 -0.053 0.000 1.145 178 W HN 0.762 nan 8.180 nan 0.000 0.509 179 E N -1.000 119.191 120.200 -0.014 0.000 2.106 179 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 179 E C 1.556 177.953 176.600 -0.338 0.000 0.984 179 E CA 1.576 57.733 56.400 -0.406 0.000 0.806 179 E CB -0.358 28.732 29.700 -1.017 0.000 0.750 179 E HN 0.416 nan 8.360 nan 0.000 0.458 180 W N -1.084 120.379 121.300 0.272 0.000 2.915 180 W HA 0.199 4.859 4.660 0.000 0.000 0.276 180 W C 1.581 178.355 176.519 0.425 0.000 1.215 180 W CA -0.322 57.210 57.345 0.312 0.000 1.514 180 W CB 0.736 30.439 29.460 0.405 0.000 1.017 180 W HN 0.073 nan 8.180 nan 0.000 0.598 181 D N -2.018 118.712 120.400 0.549 0.000 2.618 181 D HA 0.224 4.864 4.640 -0.000 0.000 0.278 181 D C 1.293 177.801 176.300 0.346 0.000 1.203 181 D CA 1.910 56.211 54.000 0.502 0.000 1.073 181 D CB 0.126 41.119 40.800 0.322 0.000 1.632 181 D HN -0.029 nan 8.370 nan 0.000 0.473 182 G N -0.299 108.666 108.800 0.275 0.000 2.741 182 G HA2 0.206 4.166 3.960 -0.000 0.000 0.222 182 G HA3 0.206 4.166 3.960 -0.000 0.000 0.222 182 G C 0.485 175.463 174.900 0.130 0.000 1.364 182 G CA -0.075 45.206 45.100 0.300 0.000 0.866 182 G HN 0.705 nan 8.290 nan 0.000 0.555 183 G N -2.385 106.537 108.800 0.204 0.000 3.008 183 G HA2 0.763 4.723 3.960 -0.000 0.000 0.181 183 G HA3 0.763 4.723 3.960 -0.000 0.000 0.181 183 G C 1.441 176.505 174.900 0.274 0.000 1.309 183 G CA 1.182 46.361 45.100 0.131 0.000 1.009 183 G HN 1.978 nan 8.290 nan 0.000 0.584 184 A N -1.075 121.880 122.820 0.226 0.000 1.978 184 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 184 A C 2.076 179.720 177.584 0.100 0.000 1.170 184 A CA 1.532 53.656 52.037 0.146 0.000 0.636 184 A CB -0.560 18.468 19.000 0.048 0.000 0.810 184 A HN 0.413 nan 8.150 nan 0.000 0.448 185 F N -1.057 119.021 119.950 0.214 0.000 2.128 185 F HA -0.059 4.469 4.527 0.000 0.000 0.295 185 F C 2.504 178.360 175.800 0.095 0.000 1.100 185 F CA 1.875 59.960 58.000 0.141 0.000 1.260 185 F CB -0.249 38.841 39.000 0.149 0.000 1.009 185 F HN 0.238 nan 8.300 nan 0.000 0.476 186 M N -0.546 119.275 119.600 0.370 0.000 2.288 186 M HA -0.127 4.353 4.480 -0.000 0.000 0.266 186 M C 1.979 178.399 176.300 0.199 0.000 1.072 186 M CA 1.306 56.731 55.300 0.209 0.000 1.132 186 M CB -0.146 32.614 32.600 0.266 0.000 1.386 186 M HN 0.076 nan 8.290 nan 0.000 0.432 187 N N -0.011 118.835 118.700 0.243 0.000 2.288 187 N HA -0.100 4.640 4.740 -0.000 0.000 0.199 187 N C 1.479 177.111 175.510 0.204 0.000 1.043 187 N CA 1.621 54.813 53.050 0.236 0.000 0.947 187 N CB -0.387 38.270 38.487 0.285 0.000 1.140 187 N HN 0.256 nan 8.380 nan 0.000 0.490 188 Q N 0.529 120.464 119.800 0.225 0.000 2.084 188 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 188 Q C 1.574 177.692 176.000 0.197 0.000 0.978 188 Q CA 1.872 57.849 55.803 0.290 0.000 0.844 188 Q CB -0.473 28.459 28.738 0.324 0.000 0.898 188 Q HN 0.536 nan 8.270 nan 0.000 0.426 189 A N 0.197 123.037 122.820 0.033 0.000 2.259 189 A HA 0.042 4.362 4.320 -0.000 0.000 0.208 189 A C 1.831 179.504 177.584 0.149 0.000 1.201 189 A CA 0.642 52.677 52.037 -0.004 0.000 0.824 189 A CB -0.412 18.425 19.000 -0.272 0.000 0.838 189 A HN 0.362 nan 8.150 nan 0.000 0.485 190 S N -0.315 115.426 115.700 0.068 0.000 2.423 190 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 190 S C 1.603 176.167 174.600 -0.060 0.000 1.014 190 S CA 1.050 59.245 58.200 -0.008 0.000 0.965 190 S CB -0.795 62.350 63.200 -0.091 0.000 0.785 190 S HN 0.731 nan 8.310 nan 0.000 0.495 191 H N 0.071 119.163 119.070 0.037 0.000 2.456 191 H HA -0.014 4.542 4.556 0.000 0.000 0.296 191 H C 1.356 176.481 175.328 -0.337 0.000 1.079 191 H CA 1.593 57.542 56.048 -0.165 0.000 1.322 191 H CB -0.259 29.341 29.762 -0.271 0.000 1.388 191 H HN 0.577 nan 8.280 nan 0.000 0.538 192 Y N -0.542 119.823 120.300 0.108 0.000 2.343 192 Y HA -0.040 4.510 4.550 -0.000 0.000 0.294 192 Y C 2.699 178.653 175.900 0.090 0.000 1.122 192 Y CA 0.189 58.328 58.100 0.065 0.000 1.173 192 Y CB -0.202 38.227 38.460 -0.051 0.000 1.077 192 Y HN -0.133 nan 8.280 nan 0.000 0.542 193 V N 0.496 120.536 119.914 0.209 0.000 2.343 193 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 193 V C 1.974 178.144 176.094 0.126 0.000 1.051 193 V CA 2.308 64.706 62.300 0.163 0.000 1.036 193 V CB -0.572 31.331 31.823 0.133 0.000 0.654 193 V HN 0.396 nan 8.190 nan 0.000 0.451 194 D N 0.190 120.643 120.400 0.087 0.000 2.149 194 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 194 D C 1.948 178.362 176.300 0.190 0.000 1.001 194 D CA 1.666 55.718 54.000 0.087 0.000 0.849 194 D CB -0.236 40.569 40.800 0.007 0.000 0.939 194 D HN 0.441 nan 8.370 nan 0.000 0.449 195 L N -0.251 121.095 121.223 0.205 0.000 2.131 195 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 195 L C 2.572 179.624 176.870 0.302 0.000 1.092 195 L CA 0.486 55.513 54.840 0.312 0.000 0.759 195 L CB -0.476 41.731 42.059 0.246 0.000 0.903 195 L HN 0.201 nan 8.230 nan 0.000 0.435 196 L N -0.185 121.216 121.223 0.297 0.000 2.042 196 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 196 L C 2.170 179.316 176.870 0.461 0.000 1.076 196 L CA 1.807 56.909 54.840 0.436 0.000 0.749 196 L CB -0.524 41.741 42.059 0.343 0.000 0.893 196 L HN 0.319 nan 8.230 nan 0.000 0.432 197 D N -1.183 119.401 120.400 0.306 0.000 2.201 197 D HA -0.202 4.438 4.640 -0.000 0.000 0.209 197 D C 1.981 178.445 176.300 0.273 0.000 0.961 197 D CA 0.370 54.533 54.000 0.272 0.000 0.861 197 D CB -0.117 40.783 40.800 0.167 0.000 0.997 197 D HN 0.265 nan 8.370 nan 0.000 0.486 198 W N 1.198 122.560 121.300 0.104 0.000 2.332 198 W HA -0.117 4.543 4.660 -0.000 0.000 0.321 198 W C 1.661 178.220 176.519 0.068 0.000 1.219 198 W CA 1.596 58.986 57.345 0.076 0.000 1.277 198 W CB -0.637 28.858 29.460 0.058 0.000 1.161 198 W HN 0.046 nan 8.180 nan 0.000 0.476 199 L N -0.460 120.620 121.223 -0.239 0.000 2.044 199 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 199 L C 2.146 178.853 176.870 -0.272 0.000 1.075 199 L CA 1.125 55.694 54.840 -0.451 0.000 0.747 199 L CB -1.108 40.766 42.059 -0.309 0.000 0.903 199 L HN -0.132 nan 8.230 nan 0.000 0.435 200 V N -1.270 118.559 119.914 -0.141 0.000 3.125 200 V HA 0.376 4.496 4.120 -0.000 0.000 0.249 200 V C 0.884 176.950 176.094 -0.046 0.000 1.113 200 V CA 0.718 62.858 62.300 -0.267 0.000 1.106 200 V CB 0.056 31.488 31.823 -0.652 0.000 0.768 200 V HN 0.606 nan 8.190 nan 0.000 0.468 201 G N 0.312 109.207 108.800 0.157 0.000 2.353 201 G HA2 0.016 3.976 3.960 -0.000 0.000 0.615 201 G HA3 0.016 3.976 3.960 -0.000 0.000 0.615 201 G C -3.312 171.785 174.900 0.328 0.000 1.280 201 G CA -0.840 44.388 45.100 0.214 0.000 1.000 201 G HN 0.040 nan 8.290 nan 0.000 0.516 202 P HA 0.404 nan 4.420 nan 0.000 0.267 202 P C 0.261 177.543 177.300 -0.030 0.000 1.205 202 P CA -0.219 62.926 63.100 0.075 0.000 0.765 202 P CB 1.012 32.728 31.700 0.028 0.000 0.828 203 V N 3.499 123.284 119.914 -0.216 0.000 2.649 203 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 203 V C 1.731 177.641 176.094 -0.307 0.000 1.055 203 V CA 0.191 62.191 62.300 -0.500 0.000 1.023 203 V CB 1.074 32.547 31.823 -0.584 0.000 0.992 203 V HN 0.667 nan 8.190 nan 0.000 0.480 204 E N 2.271 122.293 120.200 -0.296 0.000 2.099 204 E HA 0.042 4.391 4.350 -0.000 0.000 0.191 204 E C 0.664 177.156 176.600 -0.181 0.000 0.962 204 E CA 0.995 57.288 56.400 -0.179 0.000 0.826 204 E CB 0.645 30.273 29.700 -0.120 0.000 0.788 204 E HN 0.858 nan 8.360 nan 0.000 0.461 205 S N -0.694 114.880 115.700 -0.211 0.000 2.615 205 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 205 S C -0.721 173.754 174.600 -0.209 0.000 1.161 205 S CA -0.444 57.646 58.200 -0.184 0.000 0.817 205 S CB 1.774 64.903 63.200 -0.118 0.000 1.131 205 S HN 0.194 nan 8.310 nan 0.000 0.467 206 V N -1.142 118.664 119.914 -0.179 0.000 3.078 206 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 206 V C -1.763 174.269 176.094 -0.103 0.000 1.138 206 V CA -0.888 61.311 62.300 -0.167 0.000 1.007 206 V CB 1.486 33.172 31.823 -0.228 0.000 1.045 206 V HN 1.214 nan 8.190 nan 0.000 0.432 207 Y N 2.027 122.222 120.300 -0.175 0.000 2.406 207 Y HA 0.877 5.427 4.550 -0.000 0.000 0.340 207 Y C -0.180 175.590 175.900 -0.217 0.000 0.975 207 Y CA 0.081 58.061 58.100 -0.200 0.000 1.056 207 Y CB 1.746 40.094 38.460 -0.187 0.000 1.210 207 Y HN 1.289 nan 8.280 nan 0.000 0.448 208 A N 4.642 127.003 122.820 -0.765 0.000 2.454 208 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 208 A C -2.358 174.966 177.584 -0.432 0.000 1.079 208 A CA -0.590 51.217 52.037 -0.384 0.000 0.731 208 A CB 1.027 19.819 19.000 -0.348 0.000 1.299 208 A HN 0.712 nan 8.150 nan 0.000 0.413 209 Y N 0.166 120.475 120.300 0.015 0.000 2.429 209 Y HA 0.668 5.219 4.550 0.000 0.000 0.342 209 Y C 0.883 176.831 175.900 0.080 0.000 1.004 209 Y CA 0.088 58.219 58.100 0.052 0.000 1.075 209 Y CB 2.654 41.190 38.460 0.127 0.000 1.214 209 Y HN 0.877 nan 8.280 nan 0.000 0.455 210 T N -0.571 114.125 114.554 0.237 0.000 2.841 210 T HA 0.983 5.333 4.350 -0.000 0.000 0.296 210 T C -1.019 173.783 174.700 0.171 0.000 1.166 210 T CA -0.801 61.437 62.100 0.229 0.000 1.007 210 T CB 2.019 71.022 68.868 0.225 0.000 1.253 210 T HN 1.024 nan 8.240 nan 0.000 0.511 211 A N 0.363 123.270 122.820 0.145 0.000 2.608 211 A HA 0.707 5.027 4.320 -0.000 0.000 0.292 211 A C -0.505 177.112 177.584 0.054 0.000 1.066 211 A CA -0.958 51.133 52.037 0.091 0.000 0.676 211 A CB 1.150 20.193 19.000 0.071 0.000 1.277 211 A HN 0.880 nan 8.150 nan 0.000 0.413 212 T N 2.626 117.192 114.554 0.019 0.000 3.151 212 T HA 0.351 4.701 4.350 -0.000 0.000 0.332 212 T C 1.037 175.725 174.700 -0.019 0.000 1.245 212 T CA -0.062 62.022 62.100 -0.027 0.000 1.019 212 T CB -0.462 68.370 68.868 -0.061 0.000 1.109 212 T HN 0.452 nan 8.240 nan 0.000 0.621 213 L N 0.854 122.071 121.223 -0.010 0.000 2.418 213 L HA 0.216 4.556 4.340 -0.000 0.000 0.218 213 L C 2.097 178.957 176.870 -0.017 0.000 1.125 213 L CA 0.565 55.400 54.840 -0.008 0.000 0.835 213 L CB -0.134 41.925 42.059 0.000 0.000 0.953 213 L HN 0.694 nan 8.230 nan 0.000 0.454 214 A N -2.214 120.588 122.820 -0.029 0.000 1.998 214 A HA 0.221 4.541 4.320 -0.000 0.000 0.180 214 A C 0.664 178.220 177.584 -0.046 0.000 1.858 214 A CA -0.387 51.636 52.037 -0.024 0.000 1.403 214 A CB 0.462 19.461 19.000 -0.003 0.000 1.550 214 A HN -0.028 nan 8.150 nan 0.000 0.385 215 R N 0.876 121.321 120.500 -0.092 0.000 2.531 215 R HA 0.413 4.753 4.340 -0.000 0.000 0.273 215 R C -0.475 175.722 176.300 -0.172 0.000 1.070 215 R CA -0.424 55.581 56.100 -0.158 0.000 1.112 215 R CB 0.246 30.341 30.300 -0.341 0.000 1.049 215 R HN 0.265 nan 8.270 nan 0.000 0.508 216 R N 2.778 123.183 120.500 -0.158 0.000 2.870 216 R HA 0.311 4.651 4.340 -0.000 0.000 0.254 216 R C 0.001 176.188 176.300 -0.189 0.000 1.392 216 R CA 0.027 56.049 56.100 -0.130 0.000 1.322 216 R CB -0.321 29.937 30.300 -0.071 0.000 1.205 216 R HN 0.511 nan 8.270 nan 0.000 0.597 217 I N -3.084 117.343 120.570 -0.239 0.000 3.195 217 I HA 0.326 4.496 4.170 -0.000 0.000 0.313 217 I C 0.496 176.451 176.117 -0.270 0.000 1.237 217 I CA -1.071 60.056 61.300 -0.288 0.000 0.963 217 I CB 2.084 39.798 38.000 -0.477 0.000 1.278 217 I HN 0.122 nan 8.210 nan 0.000 0.460 218 E N 1.286 121.289 120.200 -0.329 0.000 2.112 218 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 218 E C 0.870 177.077 176.600 -0.654 0.000 0.979 218 E CA 1.112 57.270 56.400 -0.403 0.000 0.814 218 E CB 0.155 29.554 29.700 -0.502 0.000 0.762 218 E HN 0.706 nan 8.360 nan 0.000 0.460 219 A N 1.882 124.182 122.820 -0.867 0.000 2.420 219 A HA 0.218 4.538 4.320 -0.000 0.000 0.291 219 A C -0.000 177.312 177.584 -0.453 0.000 1.228 219 A CA -0.701 50.647 52.037 -1.150 0.000 0.933 219 A CB 0.502 18.656 19.000 -1.411 0.000 1.428 219 A HN 0.068 nan 8.150 nan 0.000 0.493 220 E N 0.057 120.112 120.200 -0.243 0.000 2.331 220 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 220 E C -1.161 175.440 176.600 0.001 0.000 1.036 220 E CA 0.012 56.402 56.400 -0.017 0.000 0.864 220 E CB 1.128 30.919 29.700 0.150 0.000 1.035 220 E HN 0.569 nan 8.360 nan 0.000 0.408 221 D N 1.053 121.455 120.400 0.003 0.000 2.398 221 D HA 0.129 4.769 4.640 -0.000 0.000 0.210 221 D C -0.498 175.839 176.300 0.062 0.000 1.094 221 D CA -0.238 53.778 54.000 0.027 0.000 0.839 221 D CB 0.488 41.278 40.800 -0.017 0.000 0.963 221 D HN 0.295 nan 8.370 nan 0.000 0.506 222 T N -0.966 113.644 114.554 0.092 0.000 3.097 222 T HA 0.693 5.043 4.350 -0.000 0.000 0.332 222 T C -0.485 174.337 174.700 0.203 0.000 1.269 222 T CA -0.507 61.654 62.100 0.101 0.000 1.076 222 T CB 1.991 70.900 68.868 0.069 0.000 1.209 222 T HN 0.282 nan 8.240 nan 0.000 0.474 223 G N 0.552 109.508 108.800 0.261 0.000 2.495 223 G HA2 0.650 4.610 3.960 -0.000 0.000 0.294 223 G HA3 0.650 4.610 3.960 -0.000 0.000 0.294 223 G C -2.196 173.013 174.900 0.515 0.000 1.397 223 G CA -0.541 44.849 45.100 0.485 0.000 0.790 223 G HN 0.788 nan 8.290 nan 0.000 0.486 224 V N -0.542 119.678 119.914 0.511 0.000 2.932 224 V HA 0.823 4.943 4.120 -0.000 0.000 0.307 224 V C -0.197 176.075 176.094 0.297 0.000 1.147 224 V CA -0.326 62.232 62.300 0.431 0.000 0.951 224 V CB 1.663 33.684 31.823 0.329 0.000 1.031 224 V HN 1.782 nan 8.190 nan 0.000 0.426 225 A N 2.699 125.660 122.820 0.236 0.000 2.356 225 A HA 0.969 5.289 4.320 -0.000 0.000 0.310 225 A C -0.173 177.469 177.584 0.096 0.000 1.075 225 A CA -0.170 51.906 52.037 0.064 0.000 0.746 225 A CB 1.599 20.534 19.000 -0.109 0.000 1.221 225 A HN 1.562 nan 8.150 nan 0.000 0.443 226 A N 2.017 124.891 122.820 0.089 0.000 2.310 226 A HA 0.802 5.122 4.320 -0.000 0.000 0.299 226 A C -0.537 177.042 177.584 -0.009 0.000 1.147 226 A CA -0.211 51.871 52.037 0.075 0.000 0.818 226 A CB 0.143 19.203 19.000 0.100 0.000 1.096 226 A HN 0.985 nan 8.150 nan 0.000 0.495 227 L N 0.891 122.088 121.223 -0.043 0.000 2.424 227 L HA 0.720 5.060 4.340 -0.000 0.000 0.258 227 L C -0.140 176.634 176.870 -0.159 0.000 0.995 227 L CA -0.607 54.107 54.840 -0.211 0.000 0.821 227 L CB 2.282 44.070 42.059 -0.451 0.000 1.383 227 L HN 0.827 nan 8.230 nan 0.000 0.410 228 R N 1.163 121.517 120.500 -0.244 0.000 2.502 228 R HA 0.390 4.730 4.340 -0.000 0.000 0.300 228 R C -1.557 174.627 176.300 -0.193 0.000 0.984 228 R CA -0.435 55.618 56.100 -0.079 0.000 0.882 228 R CB 1.436 31.719 30.300 -0.029 0.000 1.180 228 R HN 0.573 nan 8.270 nan 0.000 0.444 229 W N 4.487 125.724 121.300 -0.105 0.000 2.184 229 W HA 0.190 4.850 4.660 -0.000 0.000 0.338 229 W C 1.095 177.463 176.519 -0.251 0.000 1.257 229 W CA -0.305 56.886 57.345 -0.258 0.000 1.243 229 W CB 0.956 30.108 29.460 -0.514 0.000 1.122 229 W HN 0.647 nan 8.180 nan 0.000 0.585 230 R N 0.348 120.802 120.500 -0.077 0.000 2.139 230 R HA -0.231 4.109 4.340 -0.000 0.000 0.243 230 R C 1.559 177.874 176.300 0.025 0.000 1.145 230 R CA 2.031 58.109 56.100 -0.037 0.000 0.976 230 R CB -0.470 29.813 30.300 -0.028 0.000 0.866 230 R HN 0.547 nan 8.270 nan 0.000 0.449 231 H N -1.726 117.431 119.070 0.144 0.000 2.556 231 H HA 0.250 4.806 4.556 -0.000 0.000 0.268 231 H C 1.227 176.611 175.328 0.095 0.000 0.996 231 H CA 0.495 56.594 56.048 0.085 0.000 1.157 231 H CB 0.036 29.817 29.762 0.032 0.000 1.355 231 H HN 0.369 nan 8.280 nan 0.000 0.597 232 G N -0.845 108.135 108.800 0.300 0.000 2.253 232 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 232 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 232 G C 0.713 175.795 174.900 0.304 0.000 0.997 232 G CA -0.108 45.140 45.100 0.248 0.000 0.640 232 G HN 0.865 nan 8.290 nan 0.000 0.496 233 A N 0.215 123.298 122.820 0.438 0.000 2.448 233 A HA 0.768 5.088 4.320 -0.000 0.000 0.239 233 A C 0.355 178.210 177.584 0.451 0.000 1.080 233 A CA 1.079 53.322 52.037 0.343 0.000 0.779 233 A CB 0.295 19.395 19.000 0.166 0.000 1.026 233 A HN 0.720 nan 8.150 nan 0.000 0.499 234 M N -0.232 119.587 119.600 0.365 0.000 2.658 234 M HA 0.669 5.149 4.480 -0.000 0.000 0.295 234 M C 0.259 176.803 176.300 0.407 0.000 1.248 234 M CA 0.210 55.728 55.300 0.363 0.000 0.843 234 M CB 2.912 35.629 32.600 0.194 0.000 1.749 234 M HN 1.060 nan 8.290 nan 0.000 0.464 235 G N -0.097 108.922 108.800 0.364 0.000 2.490 235 G HA2 0.698 4.658 3.960 -0.000 0.000 0.308 235 G HA3 0.698 4.658 3.960 -0.000 0.000 0.308 235 G C -1.976 173.058 174.900 0.223 0.000 1.286 235 G CA -0.238 45.068 45.100 0.343 0.000 0.825 235 G HN 0.940 nan 8.290 nan 0.000 0.479 236 S N -1.665 114.158 115.700 0.206 0.000 2.565 236 S HA 0.739 5.209 4.470 -0.000 0.000 0.269 236 S C -1.447 173.254 174.600 0.168 0.000 1.153 236 S CA -0.656 57.642 58.200 0.163 0.000 0.835 236 S CB 1.805 65.096 63.200 0.152 0.000 1.122 236 S HN 1.600 nan 8.310 nan 0.000 0.462 237 I N 1.828 122.505 120.570 0.179 0.000 2.447 237 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 237 I C -1.593 174.650 176.117 0.210 0.000 1.023 237 I CA -0.661 60.742 61.300 0.173 0.000 1.083 237 I CB 1.300 39.440 38.000 0.233 0.000 1.245 237 I HN 0.743 nan 8.210 nan 0.000 0.434 238 N N 6.985 125.745 118.700 0.099 0.000 2.342 238 N HA 0.571 5.311 4.740 -0.000 0.000 0.293 238 N C -1.384 174.149 175.510 0.039 0.000 1.026 238 N CA -0.441 52.711 53.050 0.170 0.000 0.857 238 N CB 2.799 41.452 38.487 0.276 0.000 1.256 238 N HN 0.262 nan 8.380 nan 0.000 0.484 239 V N 0.635 120.552 119.914 0.004 0.000 2.808 239 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 239 V C -0.172 175.905 176.094 -0.029 0.000 1.099 239 V CA -0.531 61.646 62.300 -0.205 0.000 0.920 239 V CB 2.194 33.547 31.823 -0.784 0.000 1.014 239 V HN 0.724 nan 8.190 nan 0.000 0.425 240 T N 4.151 118.729 114.554 0.040 0.000 2.982 240 T HA 0.426 4.776 4.350 -0.000 0.000 0.321 240 T C -0.026 174.724 174.700 0.083 0.000 1.229 240 T CA -0.494 61.636 62.100 0.049 0.000 1.044 240 T CB 1.464 70.359 68.868 0.046 0.000 1.184 240 T HN 0.470 nan 8.240 nan 0.000 0.477 241 M N 4.170 123.828 119.600 0.097 0.000 2.431 241 M HA 0.307 4.787 4.480 -0.000 0.000 0.237 241 M C 0.864 177.242 176.300 0.130 0.000 1.130 241 M CA 0.470 55.858 55.300 0.147 0.000 1.002 241 M CB -0.636 32.074 32.600 0.183 0.000 1.524 241 M HN 0.534 nan 8.290 nan 0.000 0.482 242 L N -0.115 121.167 121.223 0.098 0.000 2.700 242 L HA 0.159 4.499 4.340 -0.000 0.000 0.234 242 L C 0.367 177.288 176.870 0.084 0.000 1.156 242 L CA -0.223 54.667 54.840 0.083 0.000 0.946 242 L CB -0.640 41.452 42.059 0.054 0.000 1.216 242 L HN 0.047 nan 8.230 nan 0.000 0.493 243 T N 0.182 114.791 114.554 0.093 0.000 2.933 243 T HA -0.090 4.259 4.350 -0.000 0.000 0.306 243 T C -0.475 174.292 174.700 0.112 0.000 1.045 243 T CA 0.430 62.585 62.100 0.092 0.000 1.143 243 T CB 0.293 69.234 68.868 0.122 0.000 1.003 243 T HN 0.081 nan 8.240 nan 0.000 0.540 244 Y N 6.011 126.316 120.300 0.009 0.000 2.320 244 Y HA 0.455 5.005 4.550 -0.000 0.000 0.334 244 Y C -1.743 174.166 175.900 0.015 0.000 1.055 244 Y CA -2.289 55.817 58.100 0.010 0.000 1.143 244 Y CB 1.566 40.026 38.460 -0.000 0.000 1.193 244 Y HN 0.414 nan 8.280 nan 0.000 0.477 245 P HA 0.129 nan 4.420 nan 0.000 0.291 245 P C -1.621 175.510 177.300 -0.282 0.000 1.388 245 P CA 0.214 62.869 63.100 -0.741 0.000 1.061 245 P CB 0.729 31.755 31.700 -1.124 0.000 1.534 246 Q N -1.720 117.969 119.800 -0.184 0.000 2.874 246 Q HA 0.276 4.616 4.340 -0.000 0.000 0.303 246 Q C -1.409 174.559 176.000 -0.054 0.000 0.876 246 Q CA -0.955 54.783 55.803 -0.108 0.000 0.765 246 Q CB -0.373 28.294 28.738 -0.118 0.000 1.478 246 Q HN -0.350 nan 8.270 nan 0.000 0.434 247 N N 0.777 119.440 118.700 -0.062 0.000 2.223 247 N HA -0.056 4.684 4.740 -0.000 0.000 0.271 247 N C 0.047 175.593 175.510 0.060 0.000 1.315 247 N CA 0.299 53.339 53.050 -0.017 0.000 0.835 247 N CB 0.554 38.895 38.487 -0.242 0.000 1.066 247 N HN 0.614 nan 8.380 nan 0.000 0.486 248 L N 2.409 123.740 121.223 0.180 0.000 2.286 248 L HA 0.339 4.678 4.340 -0.000 0.000 0.203 248 L C 0.458 177.436 176.870 0.180 0.000 1.068 248 L CA 1.229 56.166 54.840 0.162 0.000 0.811 248 L CB 0.044 42.223 42.059 0.201 0.000 0.989 248 L HN 0.716 nan 8.230 nan 0.000 0.467 249 E N -1.767 118.586 120.200 0.255 0.000 2.388 249 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 249 E C -1.445 175.171 176.600 0.027 0.000 1.019 249 E CA -0.366 56.107 56.400 0.121 0.000 0.806 249 E CB 1.472 31.209 29.700 0.062 0.000 1.246 249 E HN 0.055 nan 8.360 nan 0.000 0.443 250 G N 1.531 110.324 108.800 -0.013 0.000 2.575 250 G HA2 0.486 4.446 3.960 -0.000 0.000 0.279 250 G HA3 0.486 4.446 3.960 -0.000 0.000 0.279 250 G C -1.303 173.581 174.900 -0.026 0.000 1.460 250 G CA 0.013 45.008 45.100 -0.176 0.000 1.214 250 G HN 0.512 nan 8.290 nan 0.000 0.582 251 S N 1.572 117.204 115.700 -0.114 0.000 2.546 251 S HA 0.830 5.300 4.470 -0.000 0.000 0.274 251 S C -1.097 173.522 174.600 0.032 0.000 1.121 251 S CA -0.824 57.372 58.200 -0.006 0.000 0.887 251 S CB 2.251 65.417 63.200 -0.056 0.000 1.094 251 S HN 1.005 nan 8.310 nan 0.000 0.474 252 I N 1.525 122.146 120.570 0.084 0.000 2.647 252 I HA 0.687 4.857 4.170 -0.000 0.000 0.295 252 I C -1.399 174.752 176.117 0.058 0.000 1.078 252 I CA -0.176 61.172 61.300 0.080 0.000 1.048 252 I CB 2.314 40.385 38.000 0.118 0.000 1.239 252 I HN 0.841 nan 8.210 nan 0.000 0.421 253 T N 7.771 122.343 114.554 0.030 0.000 2.881 253 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 253 T C -0.670 174.010 174.700 -0.032 0.000 0.990 253 T CA -0.242 61.867 62.100 0.016 0.000 0.976 253 T CB 1.068 69.948 68.868 0.020 0.000 0.970 253 T HN 0.306 nan 8.240 nan 0.000 0.438 254 I N 4.064 124.597 120.570 -0.062 0.000 2.447 254 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 254 I C -0.843 175.203 176.117 -0.118 0.000 1.023 254 I CA -0.799 60.384 61.300 -0.195 0.000 1.083 254 I CB 1.664 39.415 38.000 -0.414 0.000 1.245 254 I HN 0.344 nan 8.210 nan 0.000 0.434 255 L N 6.112 127.265 121.223 -0.116 0.000 2.325 255 L HA 0.801 5.141 4.340 -0.000 0.000 0.281 255 L C 0.351 177.182 176.870 -0.065 0.000 1.004 255 L CA -0.384 54.442 54.840 -0.024 0.000 0.823 255 L CB 1.535 43.616 42.059 0.037 0.000 1.236 255 L HN 0.696 nan 8.230 nan 0.000 0.415 256 G N 0.809 109.588 108.800 -0.034 0.000 3.140 256 G HA2 0.255 4.215 3.960 -0.000 0.000 0.271 256 G HA3 0.255 4.215 3.960 -0.000 0.000 0.271 256 G C 0.322 175.106 174.900 -0.194 0.000 1.370 256 G CA -0.262 44.645 45.100 -0.321 0.000 1.014 256 G HN 0.658 nan 8.290 nan 0.000 0.541 257 E N -0.229 119.738 120.200 -0.389 0.000 2.058 257 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 257 E C 0.956 177.564 176.600 0.012 0.000 0.997 257 E CA 1.426 57.822 56.400 -0.007 0.000 0.801 257 E CB -0.080 29.594 29.700 -0.043 0.000 0.746 257 E HN 0.460 nan 8.360 nan 0.000 0.450 258 K N -0.401 119.980 120.400 -0.032 0.000 2.758 258 K HA 0.413 4.733 4.320 -0.000 0.000 0.208 258 K C -0.155 176.371 176.600 -0.124 0.000 1.091 258 K CA -0.036 56.229 56.287 -0.037 0.000 1.059 258 K CB 1.466 33.964 32.500 -0.003 0.000 0.801 258 K HN 0.096 nan 8.250 nan 0.000 0.470 259 G N 0.203 108.861 108.800 -0.236 0.000 2.742 259 G HA2 0.459 4.419 3.960 -0.000 0.000 0.296 259 G HA3 0.459 4.419 3.960 -0.000 0.000 0.296 259 G C -1.539 173.081 174.900 -0.467 0.000 1.436 259 G CA -0.364 44.275 45.100 -0.769 0.000 0.928 259 G HN -0.056 nan 8.290 nan 0.000 0.520 260 T N 0.680 114.788 114.554 -0.744 0.000 3.170 260 T HA 0.537 4.887 4.350 -0.000 0.000 0.315 260 T C -0.834 173.630 174.700 -0.394 0.000 0.967 260 T CA -0.282 61.621 62.100 -0.329 0.000 1.024 260 T CB 1.476 70.201 68.868 -0.238 0.000 1.018 260 T HN 0.530 nan 8.240 nan 0.000 0.449 261 V N 3.694 123.533 119.914 -0.124 0.000 2.735 261 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 261 V C -0.250 175.880 176.094 0.061 0.000 1.061 261 V CA -1.083 61.191 62.300 -0.043 0.000 0.913 261 V CB 2.305 34.174 31.823 0.076 0.000 1.005 261 V HN 0.816 nan 8.190 nan 0.000 0.428 262 R N 2.644 123.209 120.500 0.109 0.000 2.574 262 R HA 0.766 5.106 4.340 -0.000 0.000 0.288 262 R C -2.297 174.086 176.300 0.140 0.000 1.004 262 R CA -0.476 55.684 56.100 0.101 0.000 0.895 262 R CB 2.176 32.516 30.300 0.067 0.000 1.191 262 R HN 0.442 nan 8.270 nan 0.000 0.444 263 V N 4.493 124.487 119.914 0.133 0.000 2.328 263 V HA 0.619 4.739 4.120 -0.000 0.000 0.278 263 V C 0.554 176.710 176.094 0.103 0.000 1.021 263 V CA -0.047 62.334 62.300 0.136 0.000 0.838 263 V CB 0.968 32.885 31.823 0.158 0.000 0.999 263 V HN 0.987 nan 8.190 nan 0.000 0.447 264 G N 2.652 111.503 108.800 0.084 0.000 3.008 264 G HA2 0.847 4.807 3.960 -0.000 0.000 0.181 264 G HA3 0.847 4.807 3.960 -0.000 0.000 0.181 264 G C 0.208 175.139 174.900 0.051 0.000 1.309 264 G CA -0.203 44.933 45.100 0.060 0.000 1.009 264 G HN 1.476 nan 8.290 nan 0.000 0.584 265 G N -2.485 106.333 108.800 0.029 0.000 2.698 265 G HA2 0.101 4.061 3.960 -0.000 0.000 0.225 265 G HA3 0.101 4.061 3.960 -0.000 0.000 0.225 265 G C 0.792 175.701 174.900 0.015 0.000 1.345 265 G CA 0.721 45.819 45.100 -0.003 0.000 0.871 265 G HN 1.833 nan 8.290 nan 0.000 0.540 266 V N -3.175 116.712 119.914 -0.045 0.000 3.461 266 V HA 0.580 4.700 4.120 -0.000 0.000 0.267 266 V C 1.474 177.701 176.094 0.221 0.000 1.186 266 V CA 1.821 64.142 62.300 0.035 0.000 1.154 266 V CB -0.168 31.566 31.823 -0.150 0.000 0.802 266 V HN 2.556 nan 8.190 nan 0.000 0.474 267 A N 0.191 123.115 122.820 0.173 0.000 3.346 267 A HA 0.529 4.849 4.320 -0.000 0.000 0.222 267 A C 0.414 178.163 177.584 0.275 0.000 1.138 267 A CA 0.160 52.418 52.037 0.368 0.000 1.074 267 A CB -0.041 19.178 19.000 0.365 0.000 1.347 267 A HN 1.524 nan 8.150 nan 0.000 0.751 268 V N -0.609 119.466 119.914 0.269 0.000 5.257 268 V HA -0.315 3.805 4.120 -0.000 0.000 0.265 268 V C 0.550 176.721 176.094 0.129 0.000 0.646 268 V CA 1.906 64.326 62.300 0.200 0.000 0.650 268 V CB -2.647 29.310 31.823 0.223 0.000 0.424 268 V HN 1.245 nan 8.190 nan 0.000 0.862 269 N N -0.156 118.594 118.700 0.082 0.000 2.177 269 N HA 0.149 4.889 4.740 -0.000 0.000 0.218 269 N C 0.482 176.010 175.510 0.031 0.000 1.182 269 N CA 0.006 53.083 53.050 0.046 0.000 0.882 269 N CB 1.025 39.506 38.487 -0.010 0.000 1.052 269 N HN 0.834 nan 8.380 nan 0.000 0.519 270 R N 1.133 121.660 120.500 0.045 0.000 2.569 270 R HA 0.361 4.701 4.340 -0.000 0.000 0.293 270 R C -0.989 175.352 176.300 0.069 0.000 1.186 270 R CA -0.497 55.630 56.100 0.045 0.000 0.956 270 R CB 1.215 31.532 30.300 0.029 0.000 1.196 270 R HN 0.004 nan 8.270 nan 0.000 0.444 271 I N 4.729 125.345 120.570 0.076 0.000 2.664 271 I HA -0.112 4.058 4.170 -0.000 0.000 0.284 271 I C 0.341 176.523 176.117 0.108 0.000 1.154 271 I CA 0.649 62.020 61.300 0.118 0.000 1.402 271 I CB 0.647 38.704 38.000 0.096 0.000 1.395 271 I HN 0.668 nan 8.210 nan 0.000 0.545 272 D N 4.100 124.573 120.400 0.121 0.000 2.422 272 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 272 D C 0.189 176.555 176.300 0.110 0.000 1.047 272 D CA 0.725 54.782 54.000 0.095 0.000 0.885 272 D CB 0.520 41.365 40.800 0.075 0.000 1.035 272 D HN 0.444 nan 8.370 nan 0.000 0.502 273 E N -0.347 119.939 120.200 0.144 0.000 2.290 273 E HA 0.287 4.637 4.350 -0.000 0.000 0.274 273 E C -1.851 174.875 176.600 0.210 0.000 0.889 273 E CA -0.703 55.773 56.400 0.127 0.000 0.760 273 E CB 1.734 31.469 29.700 0.059 0.000 1.206 273 E HN -0.071 nan 8.360 nan 0.000 0.419 274 W N 6.423 127.701 121.300 -0.037 0.000 2.740 274 W HA 0.411 5.071 4.660 0.000 0.000 0.316 274 W C -1.550 174.907 176.519 -0.103 0.000 1.020 274 W CA -0.500 56.813 57.345 -0.053 0.000 1.278 274 W CB 0.886 30.375 29.460 0.048 0.000 1.224 274 W HN 0.497 nan 8.180 nan 0.000 0.393 275 K N 5.423 125.503 120.400 -0.532 0.000 2.535 275 K HA 0.622 4.942 4.320 -0.000 0.000 0.250 275 K C -1.519 174.592 176.600 -0.814 0.000 0.948 275 K CA -0.692 55.358 56.287 -0.396 0.000 0.796 275 K CB 2.562 34.918 32.500 -0.240 0.000 1.216 275 K HN 0.085 nan 8.250 nan 0.000 0.432 276 F N 0.104 119.895 119.950 -0.265 0.000 2.601 276 F HA 0.360 4.887 4.527 -0.000 0.000 0.309 276 F C 0.982 176.695 175.800 -0.145 0.000 1.089 276 F CA -0.808 57.023 58.000 -0.282 0.000 0.940 276 F CB 2.002 40.785 39.000 -0.362 0.000 1.273 276 F HN 0.682 nan 8.300 nan 0.000 0.450 277 A N 1.322 124.191 122.820 0.082 0.000 1.902 277 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 277 A C 0.350 177.959 177.584 0.042 0.000 1.181 277 A CA 1.222 53.281 52.037 0.037 0.000 0.623 277 A CB -0.497 18.514 19.000 0.018 0.000 0.818 277 A HN 0.748 nan 8.150 nan 0.000 0.443 278 E N -0.287 119.938 120.200 0.042 0.000 2.227 278 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 278 E C -2.798 173.825 176.600 0.039 0.000 0.907 278 E CA -2.347 54.069 56.400 0.026 0.000 0.786 278 E CB 1.013 30.714 29.700 0.002 0.000 1.191 278 E HN 0.135 nan 8.360 nan 0.000 0.411 279 P HA 0.255 nan 4.420 nan 0.000 0.278 279 P C -1.149 176.209 177.300 0.097 0.000 1.266 279 P CA -0.401 62.746 63.100 0.079 0.000 0.807 279 P CB 0.665 32.403 31.700 0.063 0.000 1.094 280 H N -0.454 118.616 119.070 0.001 0.000 3.094 280 H HA 0.167 4.723 4.556 -0.000 0.000 0.346 280 H C -2.377 172.954 175.328 0.004 0.000 1.238 280 H CA -1.566 54.468 56.048 -0.023 0.000 1.209 280 H CB 1.673 31.390 29.762 -0.075 0.000 1.911 280 H HN 0.084 nan 8.280 nan 0.000 0.540 281 P HA -0.167 nan 4.420 nan 0.000 0.218 281 P C 0.730 178.132 177.300 0.170 0.000 1.152 281 P CA 1.641 64.769 63.100 0.046 0.000 0.857 281 P CB 0.365 32.015 31.700 -0.082 0.000 0.787 282 D N -0.991 119.631 120.400 0.371 0.000 2.219 282 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 282 D C 1.351 177.632 176.300 -0.030 0.000 0.970 282 D CA 0.860 54.926 54.000 0.110 0.000 0.851 282 D CB -0.901 39.916 40.800 0.028 0.000 0.943 282 D HN 0.159 nan 8.370 nan 0.000 0.488 283 D N 0.838 121.288 120.400 0.083 0.000 2.276 283 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 283 D C 0.865 177.103 176.300 -0.105 0.000 1.004 283 D CA 1.033 55.047 54.000 0.023 0.000 0.898 283 D CB -0.137 40.783 40.800 0.200 0.000 0.906 283 D HN 0.379 nan 8.370 nan 0.000 0.457 284 D N -0.569 119.798 120.400 -0.055 0.000 2.369 284 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 284 D C 1.081 177.333 176.300 -0.080 0.000 1.077 284 D CA 0.042 54.009 54.000 -0.055 0.000 0.842 284 D CB 0.316 41.106 40.800 -0.018 0.000 0.947 284 D HN 0.224 nan 8.370 nan 0.000 0.509 285 K N 0.292 120.618 120.400 -0.124 0.000 2.387 285 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 285 K C 1.693 178.202 176.600 -0.150 0.000 1.022 285 K CA -0.131 56.091 56.287 -0.108 0.000 1.128 285 K CB 0.881 33.333 32.500 -0.080 0.000 0.853 285 K HN 0.088 nan 8.250 nan 0.000 0.523 286 I N 0.576 121.014 120.570 -0.221 0.000 2.235 286 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 286 I C 2.531 178.575 176.117 -0.122 0.000 1.085 286 I CA 0.959 62.101 61.300 -0.264 0.000 1.378 286 I CB -0.069 37.695 38.000 -0.393 0.000 1.076 286 I HN 0.129 nan 8.210 nan 0.000 0.415 287 R N 0.674 121.127 120.500 -0.079 0.000 2.127 287 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 287 R C 2.143 178.454 176.300 0.019 0.000 1.134 287 R CA 1.608 57.695 56.100 -0.023 0.000 0.975 287 R CB -0.145 30.140 30.300 -0.025 0.000 0.865 287 R HN 0.433 nan 8.270 nan 0.000 0.447 288 E N -0.304 119.897 120.200 0.002 0.000 2.028 288 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 288 E C 1.857 178.494 176.600 0.062 0.000 0.988 288 E CA 1.064 57.492 56.400 0.046 0.000 0.799 288 E CB -0.090 29.620 29.700 0.017 0.000 0.755 288 E HN 0.361 nan 8.360 nan 0.000 0.447 289 A N 1.515 124.339 122.820 0.007 0.000 1.903 289 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 289 A C 1.894 179.497 177.584 0.031 0.000 1.191 289 A CA 2.111 54.154 52.037 0.010 0.000 0.638 289 A CB -0.879 18.102 19.000 -0.033 0.000 0.823 289 A HN 0.294 nan 8.150 nan 0.000 0.451 290 N N -1.673 117.046 118.700 0.032 0.000 2.120 290 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 290 N C 1.552 177.110 175.510 0.081 0.000 1.024 290 N CA 1.739 54.819 53.050 0.049 0.000 0.852 290 N CB -0.655 37.860 38.487 0.047 0.000 1.003 290 N HN 0.762 nan 8.380 nan 0.000 0.424 291 Y N 1.282 121.584 120.300 0.002 0.000 2.220 291 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 291 Y C 2.453 178.368 175.900 0.025 0.000 1.129 291 Y CA 1.429 59.535 58.100 0.010 0.000 1.161 291 Y CB 0.058 38.521 38.460 0.005 0.000 0.997 291 Y HN 0.072 nan 8.280 nan 0.000 0.522 292 E N -0.656 119.515 120.200 -0.049 0.000 2.072 292 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 292 E C 1.840 178.381 176.600 -0.097 0.000 0.982 292 E CA 1.710 58.043 56.400 -0.112 0.000 0.803 292 E CB 0.002 29.718 29.700 0.027 0.000 0.755 292 E HN 0.493 nan 8.360 nan 0.000 0.453 293 T N -0.037 114.497 114.554 -0.033 0.000 2.812 293 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 293 T C 1.868 176.565 174.700 -0.004 0.000 1.042 293 T CA 1.587 63.689 62.100 0.003 0.000 1.140 293 T CB -0.360 68.528 68.868 0.034 0.000 0.870 293 T HN 0.151 nan 8.240 nan 0.000 0.445 294 T N 2.059 116.586 114.554 -0.045 0.000 2.915 294 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 294 T C 2.377 177.042 174.700 -0.057 0.000 1.071 294 T CA 1.368 63.440 62.100 -0.046 0.000 1.132 294 T CB -0.310 68.527 68.868 -0.052 0.000 0.878 294 T HN 0.575 nan 8.240 nan 0.000 0.479 295 S N 1.512 117.084 115.700 -0.213 0.000 2.470 295 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 295 S C 1.939 176.505 174.600 -0.056 0.000 1.006 295 S CA 0.622 58.673 58.200 -0.249 0.000 0.934 295 S CB -0.489 62.336 63.200 -0.625 0.000 0.778 295 S HN 0.441 nan 8.310 nan 0.000 0.517 296 V N -1.773 118.137 119.914 -0.006 0.000 3.577 296 V HA 0.392 4.512 4.120 -0.000 0.000 0.294 296 V C 0.535 176.727 176.094 0.163 0.000 1.317 296 V CA -0.920 61.434 62.300 0.091 0.000 1.169 296 V CB -2.088 29.772 31.823 0.062 0.000 1.011 296 V HN 0.413 nan 8.190 nan 0.000 0.426 297 Y N 2.915 123.226 120.300 0.019 0.000 2.865 297 Y HA 0.376 4.926 4.550 -0.000 0.000 0.338 297 Y C 1.446 177.288 175.900 -0.097 0.000 1.269 297 Y CA 1.073 59.156 58.100 -0.028 0.000 1.585 297 Y CB -0.051 38.387 38.460 -0.036 0.000 1.224 297 Y HN 0.590 nan 8.280 nan 0.000 0.554 298 G N 4.409 112.666 108.800 -0.905 0.000 2.175 298 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 298 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 298 G C -0.203 173.886 174.900 -1.353 0.000 0.982 298 G CA 0.123 44.480 45.100 -1.239 0.000 0.641 298 G HN 0.622 nan 8.290 nan 0.000 0.527 299 F N 0.233 120.104 119.950 -0.132 0.000 2.824 299 F HA 0.546 5.073 4.527 -0.000 0.000 0.368 299 F C 1.014 176.804 175.800 -0.017 0.000 1.398 299 F CA -0.246 57.733 58.000 -0.035 0.000 1.142 299 F CB 1.000 39.976 39.000 -0.039 0.000 1.997 299 F HN 0.173 nan 8.300 nan 0.000 0.598 300 G N -1.439 107.381 108.800 0.034 0.000 3.277 300 G HA2 0.036 3.996 3.960 -0.000 0.000 0.243 300 G HA3 0.036 3.996 3.960 -0.000 0.000 0.243 300 G C 0.914 175.804 174.900 -0.018 0.000 1.107 300 G CA 0.052 45.147 45.100 -0.008 0.000 0.771 300 G HN 0.471 nan 8.290 nan 0.000 0.544 301 H N 1.483 120.587 119.070 0.057 0.000 2.353 301 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 301 H C 0.043 175.519 175.328 0.246 0.000 1.090 301 H CA 1.938 58.051 56.048 0.109 0.000 1.327 301 H CB -0.646 29.116 29.762 -0.001 0.000 1.383 301 H HN 0.278 nan 8.280 nan 0.000 0.508 302 P HA -0.193 nan 4.420 nan 0.000 0.216 302 P C 1.359 178.854 177.300 0.325 0.000 1.157 302 P CA 1.360 64.642 63.100 0.304 0.000 0.880 302 P CB 0.003 31.809 31.700 0.176 0.000 0.791 303 L N -3.075 118.271 121.223 0.205 0.000 2.093 303 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 303 L C 2.571 179.505 176.870 0.105 0.000 1.085 303 L CA 1.301 56.229 54.840 0.147 0.000 0.755 303 L CB -0.755 41.361 42.059 0.095 0.000 0.904 303 L HN -0.024 nan 8.230 nan 0.000 0.435 304 Y N -0.611 119.675 120.300 -0.023 0.000 2.145 304 Y HA -0.331 4.219 4.550 -0.000 0.000 0.286 304 Y C 2.410 178.188 175.900 -0.202 0.000 1.145 304 Y CA 1.620 59.637 58.100 -0.138 0.000 1.148 304 Y CB -0.303 38.019 38.460 -0.230 0.000 0.981 304 Y HN 0.026 nan 8.280 nan 0.000 0.507 305 Y N 0.486 120.670 120.300 -0.192 0.000 2.298 305 Y HA -0.282 4.268 4.550 0.000 0.000 0.287 305 Y C 2.225 177.832 175.900 -0.489 0.000 1.164 305 Y CA 1.843 59.703 58.100 -0.400 0.000 1.229 305 Y CB -0.601 37.645 38.460 -0.356 0.000 0.977 305 Y HN 0.323 nan 8.280 nan 0.000 0.538 306 D N -0.264 120.006 120.400 -0.217 0.000 2.097 306 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 306 D C 2.133 178.326 176.300 -0.178 0.000 0.989 306 D CA 1.538 55.445 54.000 -0.155 0.000 0.827 306 D CB -0.389 40.446 40.800 0.057 0.000 0.966 306 D HN 0.296 nan 8.370 nan 0.000 0.456 307 N N -0.200 118.363 118.700 -0.228 0.000 2.188 307 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 307 N C 1.845 177.166 175.510 -0.314 0.000 1.018 307 N CA 1.105 54.022 53.050 -0.222 0.000 0.858 307 N CB 0.047 38.402 38.487 -0.221 0.000 0.989 307 N HN 0.116 nan 8.380 nan 0.000 0.426 308 V N 1.803 121.384 119.914 -0.555 0.000 2.295 308 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 308 V C 2.428 178.286 176.094 -0.393 0.000 1.049 308 V CA 1.478 63.333 62.300 -0.741 0.000 1.024 308 V CB -0.393 30.843 31.823 -0.979 0.000 0.648 308 V HN 0.297 nan 8.190 nan 0.000 0.447 309 I N 0.353 120.799 120.570 -0.207 0.000 2.252 309 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 309 I C 2.209 178.283 176.117 -0.072 0.000 1.102 309 I CA 1.260 62.514 61.300 -0.076 0.000 1.385 309 I CB -0.580 37.391 38.000 -0.048 0.000 1.064 309 I HN 0.318 nan 8.210 nan 0.000 0.414 310 N N 0.170 118.823 118.700 -0.078 0.000 2.430 310 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 310 N C 1.774 177.269 175.510 -0.025 0.000 1.032 310 N CA 1.307 54.335 53.050 -0.037 0.000 0.893 310 N CB -0.477 37.995 38.487 -0.025 0.000 0.957 310 N HN 0.499 nan 8.380 nan 0.000 0.442 311 C N -0.546 118.734 119.300 -0.035 0.000 2.513 311 C HA 0.283 4.743 4.460 -0.000 0.000 0.292 311 C C 2.426 177.425 174.990 0.015 0.000 1.359 311 C CA -0.299 58.732 59.018 0.022 0.000 1.778 311 C CB -0.930 26.882 27.740 0.119 0.000 2.180 311 C HN 0.320 nan 8.230 nan 0.000 0.509 312 L N 0.725 121.934 121.223 -0.023 0.000 2.131 312 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 312 L C 2.469 179.319 176.870 -0.033 0.000 1.092 312 L CA 1.273 56.077 54.840 -0.059 0.000 0.759 312 L CB -0.578 41.417 42.059 -0.106 0.000 0.903 312 L HN 0.319 nan 8.230 nan 0.000 0.435 313 R N 0.264 120.748 120.500 -0.026 0.000 2.340 313 R HA 0.062 4.402 4.340 -0.000 0.000 0.215 313 R C 1.284 177.584 176.300 -0.001 0.000 1.017 313 R CA 0.524 56.617 56.100 -0.012 0.000 1.111 313 R CB -0.286 30.010 30.300 -0.008 0.000 1.049 313 R HN 0.449 nan 8.270 nan 0.000 0.490 314 G N 0.897 109.698 108.800 0.001 0.000 2.175 314 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.265 314 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.265 314 G C 0.330 175.235 174.900 0.009 0.000 0.979 314 G CA 0.795 45.900 45.100 0.008 0.000 0.663 314 G HN 0.343 nan 8.290 nan 0.000 0.533 315 D N 0.238 120.643 120.400 0.008 0.000 2.083 315 D HA 0.065 4.705 4.640 -0.000 0.000 0.225 315 D C 2.249 178.557 176.300 0.015 0.000 0.974 315 D CA 1.349 55.356 54.000 0.011 0.000 0.906 315 D CB -0.732 40.073 40.800 0.009 0.000 1.028 315 D HN 0.574 nan 8.370 nan 0.000 0.446 316 C N 0.657 119.966 119.300 0.015 0.000 2.480 316 C HA 0.497 4.957 4.460 -0.000 0.000 0.344 316 C C 0.631 175.640 174.990 0.030 0.000 1.380 316 C CA -0.933 58.098 59.018 0.022 0.000 2.386 316 C CB 0.324 28.076 27.740 0.020 0.000 2.210 316 C HN 0.236 nan 8.230 nan 0.000 0.640 317 E N 0.797 121.018 120.200 0.035 0.000 2.212 317 E HA 0.354 4.704 4.350 -0.000 0.000 0.270 317 E C -2.603 174.033 176.600 0.059 0.000 0.956 317 E CA -1.408 55.015 56.400 0.038 0.000 0.825 317 E CB 0.605 30.320 29.700 0.024 0.000 1.167 317 E HN 0.436 nan 8.360 nan 0.000 0.400 318 P HA 0.001 nan 4.420 nan 0.000 0.263 318 P C 0.025 177.376 177.300 0.085 0.000 1.195 318 P CA 0.331 63.511 63.100 0.134 0.000 0.762 318 P CB 0.575 32.301 31.700 0.045 0.000 0.799 319 E N 1.049 121.295 120.200 0.077 0.000 2.160 319 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 319 E C 0.014 176.648 176.600 0.057 0.000 0.991 319 E CA 1.373 57.811 56.400 0.063 0.000 0.810 319 E CB -0.018 29.703 29.700 0.036 0.000 0.742 319 E HN 0.409 nan 8.360 nan 0.000 0.466 320 T N 1.452 116.074 114.554 0.112 0.000 3.198 320 T HA 0.097 4.447 4.350 -0.000 0.000 0.352 320 T C -1.066 173.704 174.700 0.116 0.000 1.197 320 T CA -0.732 61.422 62.100 0.091 0.000 1.427 320 T CB 0.471 69.396 68.868 0.095 0.000 0.983 320 T HN 0.149 nan 8.240 nan 0.000 0.560 321 D N 1.124 121.538 120.400 0.024 0.000 2.440 321 D HA 0.338 4.978 4.640 -0.000 0.000 0.269 321 D C 1.726 177.999 176.300 -0.045 0.000 1.249 321 D CA -0.265 53.689 54.000 -0.076 0.000 1.055 321 D CB 0.043 40.767 40.800 -0.127 0.000 1.104 321 D HN 0.284 nan 8.370 nan 0.000 0.561 322 G N -0.901 107.850 108.800 -0.082 0.000 2.402 322 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 322 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 322 G C 1.549 176.431 174.900 -0.029 0.000 1.162 322 G CA 0.288 45.355 45.100 -0.055 0.000 0.777 322 G HN 0.448 nan 8.290 nan 0.000 0.539 323 R N 0.032 120.518 120.500 -0.024 0.000 2.148 323 R HA 0.006 4.346 4.340 -0.000 0.000 0.227 323 R C 2.292 178.615 176.300 0.038 0.000 1.103 323 R CA 1.087 57.191 56.100 0.006 0.000 0.983 323 R CB -0.125 30.179 30.300 0.008 0.000 0.874 323 R HN 0.285 nan 8.270 nan 0.000 0.451 324 E N 0.550 120.768 120.200 0.031 0.000 2.072 324 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 324 E C 1.992 178.618 176.600 0.043 0.000 0.985 324 E CA 1.396 57.824 56.400 0.047 0.000 0.801 324 E CB -0.420 29.299 29.700 0.033 0.000 0.750 324 E HN 0.347 nan 8.360 nan 0.000 0.452 325 G N 0.584 109.401 108.800 0.028 0.000 2.422 325 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 325 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 325 G C 1.534 176.473 174.900 0.065 0.000 1.146 325 G CA 0.666 45.783 45.100 0.029 0.000 0.769 325 G HN 0.298 nan 8.290 nan 0.000 0.547 326 L N -0.232 121.042 121.223 0.084 0.000 2.265 326 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 326 L C 3.074 180.077 176.870 0.222 0.000 1.117 326 L CA 0.703 55.652 54.840 0.182 0.000 0.782 326 L CB -0.160 41.991 42.059 0.152 0.000 0.914 326 L HN 0.211 nan 8.230 nan 0.000 0.441 327 Q N -0.228 119.647 119.800 0.125 0.000 1.994 327 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 327 Q C 2.534 178.561 176.000 0.044 0.000 0.976 327 Q CA 1.997 57.852 55.803 0.087 0.000 0.828 327 Q CB -0.470 28.322 28.738 0.091 0.000 0.894 327 Q HN 0.541 nan 8.270 nan 0.000 0.432 328 S N 0.006 115.734 115.700 0.047 0.000 2.423 328 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 328 S C 1.846 176.446 174.600 -0.001 0.000 1.014 328 S CA 0.927 59.136 58.200 0.015 0.000 0.965 328 S CB -0.390 62.820 63.200 0.017 0.000 0.785 328 S HN 0.286 nan 8.310 nan 0.000 0.495 329 L N 2.036 123.298 121.223 0.064 0.000 2.093 329 L HA 0.226 4.566 4.340 -0.000 0.000 0.208 329 L C 2.588 179.470 176.870 0.020 0.000 1.085 329 L CA 1.523 56.424 54.840 0.101 0.000 0.755 329 L CB -1.127 41.066 42.059 0.224 0.000 0.904 329 L HN 0.310 nan 8.230 nan 0.000 0.435 330 A N -0.447 122.332 122.820 -0.068 0.000 1.902 330 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 330 A C 2.288 179.638 177.584 -0.390 0.000 1.181 330 A CA 1.965 53.683 52.037 -0.532 0.000 0.623 330 A CB -0.901 17.749 19.000 -0.583 0.000 0.818 330 A HN 0.484 nan 8.150 nan 0.000 0.443 331 L N -0.722 120.355 121.223 -0.243 0.000 2.046 331 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 331 L C 2.551 179.261 176.870 -0.267 0.000 1.077 331 L CA 1.005 55.701 54.840 -0.239 0.000 0.747 331 L CB -0.402 41.558 42.059 -0.164 0.000 0.896 331 L HN 0.395 nan 8.230 nan 0.000 0.432 332 L N -0.962 120.115 121.223 -0.244 0.000 2.131 332 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 332 L C 2.490 179.098 176.870 -0.437 0.000 1.092 332 L CA 1.359 55.984 54.840 -0.359 0.000 0.759 332 L CB -0.573 41.312 42.059 -0.290 0.000 0.903 332 L HN 0.280 nan 8.230 nan 0.000 0.435 333 T N -0.561 113.807 114.554 -0.309 0.000 2.851 333 T HA -0.046 4.304 4.350 -0.000 0.000 0.262 333 T C 1.963 176.507 174.700 -0.260 0.000 1.043 333 T CA 1.071 63.022 62.100 -0.247 0.000 1.140 333 T CB -0.066 68.641 68.868 -0.269 0.000 0.872 333 T HN 0.415 nan 8.240 nan 0.000 0.446 334 A N 1.014 123.643 122.820 -0.319 0.000 1.969 334 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 334 A C 2.229 179.652 177.584 -0.268 0.000 1.169 334 A CA 0.987 52.851 52.037 -0.289 0.000 0.635 334 A CB -0.695 18.123 19.000 -0.302 0.000 0.810 334 A HN 0.505 nan 8.150 nan 0.000 0.445 335 I N -1.633 118.757 120.570 -0.300 0.000 2.202 335 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 335 I C 2.320 178.350 176.117 -0.145 0.000 1.091 335 I CA 1.128 62.235 61.300 -0.322 0.000 1.368 335 I CB -0.366 37.336 38.000 -0.497 0.000 1.058 335 I HN 0.328 nan 8.210 nan 0.000 0.410 336 Y N 1.238 121.385 120.300 -0.256 0.000 2.181 336 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 336 Y C 2.716 178.472 175.900 -0.240 0.000 1.146 336 Y CA 1.028 59.008 58.100 -0.201 0.000 1.164 336 Y CB -0.898 37.486 38.460 -0.128 0.000 0.982 336 Y HN 0.130 nan 8.280 nan 0.000 0.515 337 R N -0.843 119.609 120.500 -0.080 0.000 2.096 337 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 337 R C 2.657 178.836 176.300 -0.202 0.000 1.127 337 R CA 1.422 57.432 56.100 -0.149 0.000 0.968 337 R CB -0.472 29.732 30.300 -0.159 0.000 0.861 337 R HN 0.175 nan 8.270 nan 0.000 0.440 338 S N 0.493 116.037 115.700 -0.259 0.000 2.371 338 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 338 S C 2.099 176.424 174.600 -0.457 0.000 1.029 338 S CA 1.071 59.032 58.200 -0.399 0.000 0.978 338 S CB -0.080 62.812 63.200 -0.513 0.000 0.833 338 S HN 0.404 nan 8.310 nan 0.000 0.466 339 A N 1.859 124.472 122.820 -0.344 0.000 1.933 339 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 339 A C 2.245 179.725 177.584 -0.174 0.000 1.175 339 A CA 1.674 53.561 52.037 -0.249 0.000 0.628 339 A CB -0.692 18.237 19.000 -0.119 0.000 0.814 339 A HN 0.660 nan 8.150 nan 0.000 0.444 340 R N -0.664 119.727 120.500 -0.181 0.000 2.075 340 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 340 R C 0.689 176.910 176.300 -0.131 0.000 1.114 340 R CA 1.586 57.590 56.100 -0.161 0.000 0.972 340 R CB -0.155 30.016 30.300 -0.215 0.000 0.869 340 R HN 0.362 nan 8.270 nan 0.000 0.437 341 D N -0.831 119.478 120.400 -0.151 0.000 2.354 341 D HA 0.110 4.750 4.640 -0.000 0.000 0.209 341 D C 0.857 177.099 176.300 -0.097 0.000 1.015 341 D CA 1.001 54.932 54.000 -0.114 0.000 0.867 341 D CB 0.548 41.281 40.800 -0.113 0.000 0.933 341 D HN 0.522 nan 8.370 nan 0.000 0.520 342 G N 0.951 109.662 108.800 -0.148 0.000 2.179 342 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 342 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 342 G C 0.427 175.359 174.900 0.053 0.000 1.010 342 G CA 0.799 45.865 45.100 -0.056 0.000 0.736 342 G HN 0.461 nan 8.290 nan 0.000 0.513 343 V N -4.015 115.859 119.914 -0.067 0.000 3.001 343 V HA 0.813 4.933 4.120 -0.000 0.000 0.314 343 V C 0.700 176.794 176.094 -0.001 0.000 1.099 343 V CA -1.455 60.886 62.300 0.067 0.000 0.989 343 V CB 1.666 33.490 31.823 0.002 0.000 1.040 343 V HN 0.480 nan 8.190 nan 0.000 0.434 344 R N 1.821 122.428 120.500 0.177 0.000 2.538 344 R HA 0.298 4.638 4.340 -0.000 0.000 0.282 344 R C -0.939 175.324 176.300 -0.060 0.000 1.009 344 R CA -0.061 56.087 56.100 0.082 0.000 1.063 344 R CB 0.207 30.547 30.300 0.066 0.000 0.945 344 R HN 0.708 nan 8.270 nan 0.000 0.414 345 I N 7.692 128.186 120.570 -0.126 0.000 2.406 345 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 345 I C -2.144 173.884 176.117 -0.149 0.000 0.999 345 I CA -2.744 58.467 61.300 -0.147 0.000 1.124 345 I CB 1.512 39.395 38.000 -0.196 0.000 1.289 345 I HN 0.611 nan 8.210 nan 0.000 0.441 346 P HA 0.575 nan 4.420 nan 0.000 0.285 346 P C -1.098 176.111 177.300 -0.152 0.000 1.280 346 P CA -0.655 62.368 63.100 -0.129 0.000 0.862 346 P CB 1.970 33.615 31.700 -0.092 0.000 1.153 347 L N 1.273 122.405 121.223 -0.151 0.000 2.322 347 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 347 L C -1.850 174.959 176.870 -0.103 0.000 1.012 347 L CA -2.119 52.627 54.840 -0.156 0.000 0.815 347 L CB 1.335 43.285 42.059 -0.180 0.000 1.295 347 L HN 0.313 nan 8.230 nan 0.000 0.438 348 P HA 0.258 nan 4.420 nan 0.000 0.276 348 P C -0.833 176.404 177.300 -0.106 0.000 1.244 348 P CA -0.503 62.544 63.100 -0.089 0.000 0.801 348 P CB 0.932 32.621 31.700 -0.018 0.000 1.006 349 L N 1.567 122.680 121.223 -0.184 0.000 2.452 349 L HA 0.116 4.456 4.340 -0.000 0.000 0.267 349 L C 1.204 178.086 176.870 0.020 0.000 1.188 349 L CA -0.252 54.467 54.840 -0.202 0.000 0.821 349 L CB -0.073 41.621 42.059 -0.609 0.000 1.102 349 L HN 0.377 nan 8.230 nan 0.000 0.470 350 D N 0.000 120.426 120.400 0.044 0.000 6.856 350 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 350 D CA 0.000 54.072 54.000 0.121 0.000 0.868 350 D CB 0.000 40.841 40.800 0.068 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683