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 1jh9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATIKDVAKRA NVSTTTVSHV INKTRFVAEE TRNAVWAAIK ELHYSPSAVA DATA SEQUENCE RSLKVNHTKS IGLLATSSEA AYFAEIIEAV EKNCFQKGYT LILGNAWNNL DATA SEQUENCE EKQRAYLSMM AQKRVDGLLV MCSEYPEPLL AMLEEYRHIP MVVMDRGEAK DATA SEQUENCE ADFTDAVIDN AFEGGYMAGR YLIERGHREI GVIPGPLERN TGAGRLAGFM DATA SEQUENCE KAMEEAMIKV PESWIVQGDF EPESGYRAMQ QILSQPHRPT AVFCGGDIMA DATA SEQUENCE MGALCAADEM GLRVPQDVSL IGYDNVRNAR YFTPALTTIH QPKDSLGETA DATA SEQUENCE FNMLLDRIVN KREEPQSIEV HPRLIERRSV ADGPFRDYR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.752 177.584 0.280 0.000 1.274 2 A CA 0.000 52.167 52.037 0.216 0.000 0.836 2 A CB 0.000 19.064 19.000 0.108 0.000 0.831 3 T N -0.416 114.220 114.554 0.138 0.000 2.924 3 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 3 T C 1.068 175.646 174.700 -0.204 0.000 1.045 3 T CA -0.038 62.102 62.100 0.067 0.000 1.015 3 T CB 1.636 70.520 68.868 0.026 0.000 1.103 3 T HN 0.323 nan 8.240 nan 0.000 0.496 4 I N 1.563 122.004 120.570 -0.214 0.000 2.423 4 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 4 I C 2.264 178.223 176.117 -0.264 0.000 1.151 4 I CA 1.534 62.604 61.300 -0.382 0.000 1.421 4 I CB 0.058 37.946 38.000 -0.186 0.000 1.079 4 I HN 0.538 nan 8.210 nan 0.000 0.431 5 K N 0.904 121.212 120.400 -0.153 0.000 1.985 5 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 5 K C 1.697 178.232 176.600 -0.108 0.000 1.047 5 K CA 2.066 58.290 56.287 -0.105 0.000 0.932 5 K CB -0.222 32.241 32.500 -0.062 0.000 0.716 5 K HN 0.361 nan 8.250 nan 0.000 0.439 6 D N -0.059 120.282 120.400 -0.098 0.000 2.182 6 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 6 D C 1.851 178.089 176.300 -0.103 0.000 0.986 6 D CA 1.316 55.271 54.000 -0.074 0.000 0.847 6 D CB -0.096 40.681 40.800 -0.038 0.000 0.942 6 D HN 0.098 nan 8.370 nan 0.000 0.467 7 V N 1.873 121.674 119.914 -0.189 0.000 2.255 7 V HA -0.153 3.967 4.120 -0.000 0.000 0.243 7 V C 2.783 178.779 176.094 -0.164 0.000 1.038 7 V CA 1.551 63.725 62.300 -0.210 0.000 1.008 7 V CB -1.060 30.523 31.823 -0.400 0.000 0.645 7 V HN 0.156 nan 8.190 nan 0.000 0.449 8 A N 0.420 123.135 122.820 -0.175 0.000 1.903 8 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 8 A C 2.278 179.806 177.584 -0.093 0.000 1.191 8 A CA 2.582 54.539 52.037 -0.133 0.000 0.638 8 A CB -0.607 18.320 19.000 -0.120 0.000 0.823 8 A HN 0.592 nan 8.150 nan 0.000 0.451 9 K N -1.190 119.162 120.400 -0.081 0.000 1.991 9 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 9 K C 2.346 178.916 176.600 -0.049 0.000 1.049 9 K CA 1.780 58.033 56.287 -0.056 0.000 0.932 9 K CB -0.259 32.213 32.500 -0.047 0.000 0.717 9 K HN 0.383 nan 8.250 nan 0.000 0.441 10 R N 0.937 121.406 120.500 -0.051 0.000 2.133 10 R HA -0.171 4.169 4.340 -0.000 0.000 0.247 10 R C 1.802 178.079 176.300 -0.040 0.000 1.151 10 R CA 1.793 57.871 56.100 -0.038 0.000 0.971 10 R CB -0.331 29.948 30.300 -0.036 0.000 0.866 10 R HN 0.294 nan 8.270 nan 0.000 0.447 11 A N -0.498 122.287 122.820 -0.059 0.000 2.251 11 A HA 0.134 4.454 4.320 -0.000 0.000 0.209 11 A C -0.026 177.526 177.584 -0.053 0.000 1.187 11 A CA 0.298 52.299 52.037 -0.061 0.000 0.823 11 A CB 0.002 18.946 19.000 -0.093 0.000 0.846 11 A HN 0.548 nan 8.150 nan 0.000 0.486 12 N N -1.016 117.655 118.700 -0.048 0.000 2.756 12 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 12 N C -0.379 175.104 175.510 -0.045 0.000 1.062 12 N CA 1.219 54.245 53.050 -0.039 0.000 0.696 12 N CB -2.031 36.438 38.487 -0.029 0.000 0.946 12 N HN 0.935 nan 8.380 nan 0.000 0.548 13 V N -4.651 115.229 119.914 -0.057 0.000 3.202 13 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 13 V C 0.676 176.734 176.094 -0.059 0.000 1.283 13 V CA -0.597 61.668 62.300 -0.058 0.000 1.065 13 V CB 1.728 33.503 31.823 -0.079 0.000 1.079 13 V HN 0.178 nan 8.190 nan 0.000 0.448 14 S N 0.107 115.776 115.700 -0.051 0.000 2.634 14 S HA 0.324 4.794 4.470 -0.000 0.000 0.261 14 S C 1.318 175.877 174.600 -0.068 0.000 1.271 14 S CA 0.528 58.700 58.200 -0.047 0.000 0.985 14 S CB 1.269 64.455 63.200 -0.024 0.000 0.968 14 S HN 1.610 nan 8.310 nan 0.000 0.568 15 T N -0.819 113.694 114.554 -0.068 0.000 2.937 15 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 15 T C 1.800 176.446 174.700 -0.091 0.000 1.051 15 T CA 1.363 63.407 62.100 -0.094 0.000 1.141 15 T CB -1.298 67.520 68.868 -0.083 0.000 0.879 15 T HN 0.629 nan 8.240 nan 0.000 0.459 16 T N 1.958 116.480 114.554 -0.053 0.000 2.759 16 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 16 T C 2.163 176.885 174.700 0.037 0.000 1.042 16 T CA 1.831 63.912 62.100 -0.031 0.000 1.140 16 T CB -0.884 68.012 68.868 0.047 0.000 0.864 16 T HN 0.444 nan 8.240 nan 0.000 0.455 17 T N 1.434 116.003 114.554 0.024 0.000 2.777 17 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 17 T C 2.150 176.813 174.700 -0.062 0.000 1.040 17 T CA 0.737 62.853 62.100 0.026 0.000 1.141 17 T CB -0.422 68.429 68.868 -0.029 0.000 0.868 17 T HN 0.111 nan 8.240 nan 0.000 0.444 18 V N 1.423 121.259 119.914 -0.130 0.000 2.287 18 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 18 V C 2.701 178.681 176.094 -0.190 0.000 1.053 18 V CA 2.212 64.389 62.300 -0.205 0.000 1.027 18 V CB -0.875 30.814 31.823 -0.223 0.000 0.646 18 V HN 0.566 nan 8.190 nan 0.000 0.447 19 S N -1.396 114.200 115.700 -0.174 0.000 2.440 19 S HA -0.261 4.209 4.470 -0.000 0.000 0.238 19 S C 1.934 176.402 174.600 -0.221 0.000 1.010 19 S CA 1.566 59.649 58.200 -0.195 0.000 0.972 19 S CB -0.456 62.593 63.200 -0.250 0.000 0.774 19 S HN 0.742 nan 8.310 nan 0.000 0.501 20 H N 0.419 119.432 119.070 -0.096 0.000 2.415 20 H HA 0.071 4.627 4.556 -0.000 0.000 0.297 20 H C 2.498 177.759 175.328 -0.112 0.000 1.048 20 H CA 1.659 57.657 56.048 -0.083 0.000 1.365 20 H CB -0.521 29.192 29.762 -0.081 0.000 1.421 20 H HN 0.518 nan 8.280 nan 0.000 0.533 21 V N -0.640 119.219 119.914 -0.092 0.000 2.379 21 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 21 V C 2.354 178.347 176.094 -0.167 0.000 1.044 21 V CA 1.086 63.259 62.300 -0.213 0.000 1.036 21 V CB -0.739 30.791 31.823 -0.488 0.000 0.664 21 V HN 0.176 nan 8.190 nan 0.000 0.453 22 I N 1.518 121.962 120.570 -0.211 0.000 2.099 22 I HA -0.238 3.932 4.170 -0.000 0.000 0.239 22 I C 2.173 178.357 176.117 0.113 0.000 1.066 22 I CA 2.355 63.646 61.300 -0.016 0.000 1.324 22 I CB -0.523 37.480 38.000 0.005 0.000 1.037 22 I HN 0.471 nan 8.210 nan 0.000 0.401 23 N N 1.152 119.881 118.700 0.049 0.000 2.370 23 N HA -0.007 4.733 4.740 -0.000 0.000 0.198 23 N C -0.188 175.373 175.510 0.086 0.000 1.156 23 N CA 0.069 53.160 53.050 0.067 0.000 0.839 23 N CB 0.288 38.792 38.487 0.029 0.000 0.989 23 N HN 0.246 nan 8.380 nan 0.000 0.468 24 K N -0.116 120.342 120.400 0.096 0.000 3.078 24 K HA -0.185 4.135 4.320 -0.000 0.000 0.261 24 K C 0.823 177.483 176.600 0.100 0.000 0.947 24 K CA 0.553 56.896 56.287 0.094 0.000 0.702 24 K CB -1.446 31.115 32.500 0.102 0.000 1.318 24 K HN 0.098 nan 8.250 nan 0.000 0.473 25 T N -0.828 113.813 114.554 0.145 0.000 3.065 25 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 25 T C 0.319 175.124 174.700 0.174 0.000 1.099 25 T CA 0.731 62.945 62.100 0.189 0.000 1.063 25 T CB 0.094 69.076 68.868 0.190 0.000 0.948 25 T HN 0.580 nan 8.240 nan 0.000 0.506 26 R N -0.761 119.797 120.500 0.096 0.000 2.664 26 R HA 0.404 4.744 4.340 -0.000 0.000 0.266 26 R C -1.193 175.086 176.300 -0.035 0.000 1.046 26 R CA -0.903 55.170 56.100 -0.045 0.000 0.885 26 R CB -0.094 30.006 30.300 -0.334 0.000 1.254 26 R HN 0.016 nan 8.270 nan 0.000 0.465 27 F N 2.476 122.378 119.950 -0.079 0.000 2.628 27 F HA 0.370 4.897 4.527 -0.000 0.000 0.362 27 F C -0.846 174.917 175.800 -0.062 0.000 1.148 27 F CA 0.987 58.957 58.000 -0.050 0.000 1.352 27 F CB 0.751 39.729 39.000 -0.037 0.000 1.081 27 F HN 0.241 nan 8.300 nan 0.000 0.605 28 V N 5.146 124.191 119.914 -1.447 0.000 2.817 28 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 28 V C -0.298 175.193 176.094 -1.005 0.000 1.151 28 V CA -0.923 60.859 62.300 -0.863 0.000 0.929 28 V CB 1.235 32.806 31.823 -0.420 0.000 1.030 28 V HN 1.127 nan 8.190 nan 0.000 0.427 29 A N 2.677 125.221 122.820 -0.460 0.000 2.567 29 A HA 0.183 4.503 4.320 -0.000 0.000 0.240 29 A C 1.210 178.696 177.584 -0.162 0.000 1.053 29 A CA 0.478 52.416 52.037 -0.166 0.000 0.755 29 A CB -0.058 18.946 19.000 0.007 0.000 0.978 29 A HN 1.014 nan 8.150 nan 0.000 0.507 30 E N 1.294 121.453 120.200 -0.067 0.000 2.055 30 E HA -0.267 4.083 4.350 -0.000 0.000 0.209 30 E C 1.699 178.289 176.600 -0.017 0.000 1.036 30 E CA 2.042 58.428 56.400 -0.023 0.000 0.849 30 E CB -0.116 29.605 29.700 0.037 0.000 0.767 30 E HN 0.906 nan 8.360 nan 0.000 0.461 31 E N -0.480 119.719 120.200 -0.002 0.000 2.147 31 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 31 E C 2.054 178.636 176.600 -0.029 0.000 1.005 31 E CA 1.626 58.025 56.400 -0.002 0.000 0.810 31 E CB 0.029 29.731 29.700 0.004 0.000 0.736 31 E HN 0.237 nan 8.360 nan 0.000 0.460 32 T N -0.143 114.375 114.554 -0.060 0.000 2.701 32 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 32 T C 1.794 176.408 174.700 -0.142 0.000 1.040 32 T CA 1.290 63.332 62.100 -0.097 0.000 1.147 32 T CB -0.198 68.602 68.868 -0.113 0.000 0.865 32 T HN 0.078 nan 8.240 nan 0.000 0.426 33 R N 1.410 121.813 120.500 -0.162 0.000 2.115 33 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 33 R C 2.179 178.385 176.300 -0.156 0.000 1.133 33 R CA 2.297 58.268 56.100 -0.214 0.000 0.935 33 R CB -0.639 29.613 30.300 -0.081 0.000 0.853 33 R HN 0.539 nan 8.270 nan 0.000 0.433 34 N N -0.626 118.088 118.700 0.023 0.000 2.011 34 N HA -0.270 4.470 4.740 -0.000 0.000 0.199 34 N C 1.813 177.362 175.510 0.065 0.000 1.047 34 N CA 1.447 54.568 53.050 0.118 0.000 0.863 34 N CB -0.407 38.123 38.487 0.071 0.000 1.056 34 N HN 0.362 nan 8.380 nan 0.000 0.427 35 A N 1.058 123.876 122.820 -0.004 0.000 1.915 35 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 35 A C 2.490 180.041 177.584 -0.056 0.000 1.198 35 A CA 1.860 53.883 52.037 -0.023 0.000 0.647 35 A CB -1.166 17.807 19.000 -0.045 0.000 0.825 35 A HN 0.170 nan 8.150 nan 0.000 0.456 36 V N -2.126 117.692 119.914 -0.159 0.000 2.233 36 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 36 V C 2.281 178.271 176.094 -0.173 0.000 1.050 36 V CA 2.069 64.210 62.300 -0.265 0.000 1.010 36 V CB -1.198 30.317 31.823 -0.514 0.000 0.637 36 V HN 0.810 nan 8.190 nan 0.000 0.444 37 W N -0.070 121.223 121.300 -0.013 0.000 2.317 37 W HA -0.258 4.402 4.660 -0.000 0.000 0.318 37 W C 2.697 179.214 176.519 -0.004 0.000 1.227 37 W CA 1.208 58.552 57.345 -0.002 0.000 1.269 37 W CB -0.619 28.837 29.460 -0.007 0.000 1.155 37 W HN 0.242 nan 8.180 nan 0.000 0.484 38 A N 0.641 123.610 122.820 0.248 0.000 1.903 38 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 38 A C 1.988 179.628 177.584 0.094 0.000 1.191 38 A CA 2.902 55.019 52.037 0.133 0.000 0.638 38 A CB -1.464 17.586 19.000 0.084 0.000 0.823 38 A HN 0.299 nan 8.150 nan 0.000 0.451 39 A N -0.067 122.788 122.820 0.059 0.000 1.933 39 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 39 A C 2.058 179.684 177.584 0.070 0.000 1.175 39 A CA 1.536 53.592 52.037 0.031 0.000 0.628 39 A CB -0.629 18.355 19.000 -0.025 0.000 0.814 39 A HN 0.542 nan 8.150 nan 0.000 0.444 40 I N -0.559 120.087 120.570 0.126 0.000 2.361 40 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 40 I C 2.064 178.298 176.117 0.195 0.000 1.133 40 I CA 1.236 62.675 61.300 0.232 0.000 1.413 40 I CB -0.673 37.582 38.000 0.425 0.000 1.073 40 I HN 0.248 nan 8.210 nan 0.000 0.424 41 K N 1.657 122.138 120.400 0.134 0.000 1.980 41 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 41 K C 1.862 178.447 176.600 -0.024 0.000 1.043 41 K CA 1.339 57.639 56.287 0.022 0.000 0.938 41 K CB -1.015 31.493 32.500 0.013 0.000 0.724 41 K HN 0.473 nan 8.250 nan 0.000 0.438 42 E N 1.947 122.162 120.200 0.026 0.000 2.049 42 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 42 E C 2.138 178.799 176.600 0.100 0.000 1.007 42 E CA 1.079 57.506 56.400 0.045 0.000 0.809 42 E CB -0.685 29.043 29.700 0.047 0.000 0.749 42 E HN 0.135 nan 8.360 nan 0.000 0.450 43 L N 0.082 121.371 121.223 0.111 0.000 2.187 43 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 43 L C 0.849 177.875 176.870 0.259 0.000 1.100 43 L CA 1.489 56.422 54.840 0.154 0.000 0.765 43 L CB -1.145 40.995 42.059 0.135 0.000 0.904 43 L HN 0.460 nan 8.230 nan 0.000 0.437 44 H N -1.781 117.361 119.070 0.119 0.000 2.886 44 H HA -0.218 4.338 4.556 -0.000 0.000 0.294 44 H C -0.013 175.393 175.328 0.130 0.000 1.246 44 H CA 0.331 56.438 56.048 0.099 0.000 1.142 44 H CB -1.644 28.157 29.762 0.064 0.000 1.358 44 H HN 0.334 nan 8.280 nan 0.000 0.406 45 Y N 0.741 121.120 120.300 0.132 0.000 2.411 45 Y HA 0.330 4.880 4.550 -0.000 0.000 0.333 45 Y C 0.199 176.160 175.900 0.101 0.000 1.186 45 Y CA 0.720 58.883 58.100 0.105 0.000 1.381 45 Y CB 1.000 39.508 38.460 0.080 0.000 1.273 45 Y HN 0.236 nan 8.280 nan 0.000 0.546 46 S N 7.569 122.759 115.700 -0.850 0.000 2.733 46 S HA 0.486 4.955 4.470 -0.000 0.000 0.294 46 S C -2.952 171.002 174.600 -1.076 0.000 1.149 46 S CA -1.579 56.198 58.200 -0.704 0.000 1.034 46 S CB 0.792 63.827 63.200 -0.275 0.000 1.015 46 S HN 0.495 nan 8.310 nan 0.000 0.486 47 P HA 0.113 nan 4.420 nan 0.000 0.267 47 P C -0.695 176.505 177.300 -0.167 0.000 1.205 47 P CA 0.017 62.907 63.100 -0.350 0.000 0.765 47 P CB 0.666 32.336 31.700 -0.051 0.000 0.828 48 S N 2.547 118.218 115.700 -0.049 0.000 2.481 48 S HA 0.339 4.809 4.470 -0.000 0.000 0.276 48 S C 1.262 175.852 174.600 -0.017 0.000 1.247 48 S CA -0.187 57.996 58.200 -0.028 0.000 1.053 48 S CB 0.031 63.237 63.200 0.009 0.000 0.925 48 S HN 0.432 nan 8.310 nan 0.000 0.491 49 A N 4.603 127.407 122.820 -0.026 0.000 2.206 49 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 49 A C 1.909 179.481 177.584 -0.019 0.000 1.158 49 A CA 0.839 52.863 52.037 -0.022 0.000 0.761 49 A CB -0.529 18.458 19.000 -0.023 0.000 0.801 49 A HN 1.202 nan 8.150 nan 0.000 0.473 50 V N -0.998 118.909 119.914 -0.012 0.000 2.649 50 V HA 0.048 4.168 4.120 -0.000 0.000 0.248 50 V C 2.375 178.461 176.094 -0.014 0.000 1.054 50 V CA 1.899 64.193 62.300 -0.010 0.000 1.073 50 V CB -0.439 31.383 31.823 -0.002 0.000 0.699 50 V HN 0.498 nan 8.190 nan 0.000 0.463 51 A N 1.279 124.094 122.820 -0.008 0.000 1.835 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 51 A C 2.456 180.025 177.584 -0.024 0.000 1.199 51 A CA 2.119 54.152 52.037 -0.007 0.000 0.615 51 A CB -0.941 18.067 19.000 0.012 0.000 0.838 51 A HN 0.627 nan 8.150 nan 0.000 0.444 52 R N -0.297 120.187 120.500 -0.026 0.000 2.170 52 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 52 R C 2.020 178.263 176.300 -0.095 0.000 1.145 52 R CA 1.844 57.914 56.100 -0.051 0.000 0.984 52 R CB -0.325 29.951 30.300 -0.039 0.000 0.869 52 R HN 0.452 nan 8.270 nan 0.000 0.455 53 S N 0.722 116.371 115.700 -0.084 0.000 2.406 53 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 53 S C 1.601 176.139 174.600 -0.102 0.000 1.020 53 S CA 0.656 58.785 58.200 -0.117 0.000 0.965 53 S CB -0.174 62.988 63.200 -0.062 0.000 0.798 53 S HN 0.248 nan 8.310 nan 0.000 0.488 54 L N 2.092 123.278 121.223 -0.061 0.000 2.017 54 L HA -0.027 4.312 4.340 -0.000 0.000 0.208 54 L C 2.136 178.973 176.870 -0.055 0.000 1.073 54 L CA 1.879 56.693 54.840 -0.043 0.000 0.745 54 L CB -0.610 41.433 42.059 -0.026 0.000 0.894 54 L HN 0.067 nan 8.230 nan 0.000 0.432 55 K N -0.593 119.769 120.400 -0.065 0.000 1.980 55 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 55 K C 2.008 178.553 176.600 -0.093 0.000 1.043 55 K CA 1.705 57.954 56.287 -0.064 0.000 0.938 55 K CB -0.670 31.797 32.500 -0.056 0.000 0.724 55 K HN 0.395 nan 8.250 nan 0.000 0.438 56 V N 0.217 120.038 119.914 -0.154 0.000 3.078 56 V HA -0.097 4.023 4.120 -0.000 0.000 0.265 56 V C 0.222 176.136 176.094 -0.300 0.000 1.122 56 V CA 1.400 63.555 62.300 -0.241 0.000 1.141 56 V CB -1.030 30.574 31.823 -0.366 0.000 0.735 56 V HN 0.556 nan 8.190 nan 0.000 0.498 57 N N 1.731 120.296 118.700 -0.225 0.000 2.771 57 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 57 N C -0.241 175.249 175.510 -0.034 0.000 1.069 57 N CA 1.297 54.283 53.050 -0.105 0.000 0.688 57 N CB -1.787 36.692 38.487 -0.013 0.000 0.928 57 N HN 1.174 nan 8.380 nan 0.000 0.551 58 H N -4.087 114.990 119.070 0.012 0.000 2.961 58 H HA 0.299 4.855 4.556 -0.000 0.000 0.278 58 H C 0.022 175.344 175.328 -0.010 0.000 1.338 58 H CA -0.207 55.847 56.048 0.011 0.000 1.373 58 H CB 0.186 29.956 29.762 0.013 0.000 1.915 58 H HN 0.085 nan 8.280 nan 0.000 0.500 59 T N -1.640 113.019 114.554 0.174 0.000 2.985 59 T HA 0.101 4.451 4.350 -0.000 0.000 0.254 59 T C 0.641 175.359 174.700 0.030 0.000 1.021 59 T CA 0.098 62.247 62.100 0.081 0.000 0.957 59 T CB -0.015 68.891 68.868 0.063 0.000 1.047 59 T HN 0.567 nan 8.240 nan 0.000 0.511 60 K N 1.836 122.214 120.400 -0.037 0.000 3.393 60 K HA -0.143 4.177 4.320 -0.000 0.000 0.272 60 K C -0.468 175.936 176.600 -0.326 0.000 1.004 60 K CA 0.738 56.741 56.287 -0.474 0.000 0.764 60 K CB -2.047 30.222 32.500 -0.385 0.000 1.373 60 K HN 0.924 nan 8.250 nan 0.000 0.458 61 S N -0.367 115.325 115.700 -0.013 0.000 2.535 61 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 61 S C -0.770 174.001 174.600 0.285 0.000 1.149 61 S CA -0.838 57.458 58.200 0.160 0.000 0.888 61 S CB 1.575 64.827 63.200 0.087 0.000 1.110 61 S HN 0.624 nan 8.310 nan 0.000 0.463 62 I N 1.863 122.603 120.570 0.283 0.000 2.441 62 I HA 0.849 5.018 4.170 -0.000 0.000 0.295 62 I C 0.172 176.356 176.117 0.113 0.000 0.994 62 I CA -0.142 61.280 61.300 0.204 0.000 1.144 62 I CB 1.476 39.601 38.000 0.208 0.000 1.314 62 I HN 0.921 nan 8.210 nan 0.000 0.445 63 G N 7.192 116.036 108.800 0.074 0.000 2.335 63 G HA2 0.523 4.483 3.960 -0.000 0.000 0.314 63 G HA3 0.523 4.483 3.960 -0.000 0.000 0.314 63 G C -1.357 173.538 174.900 -0.009 0.000 1.129 63 G CA -0.495 44.625 45.100 0.033 0.000 0.912 63 G HN 0.599 nan 8.290 nan 0.000 0.443 64 L N 3.909 125.105 121.223 -0.046 0.000 2.283 64 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 64 L C -0.233 176.528 176.870 -0.181 0.000 1.033 64 L CA -1.064 53.717 54.840 -0.097 0.000 0.848 64 L CB 1.273 43.272 42.059 -0.101 0.000 1.226 64 L HN 0.360 nan 8.230 nan 0.000 0.429 65 L N 5.371 126.491 121.223 -0.172 0.000 2.384 65 L HA 0.492 4.832 4.340 -0.000 0.000 0.258 65 L C 0.794 177.490 176.870 -0.289 0.000 1.266 65 L CA 0.131 54.824 54.840 -0.244 0.000 1.162 65 L CB -0.466 41.498 42.059 -0.158 0.000 1.375 65 L HN 0.740 nan 8.230 nan 0.000 0.420 66 A N 2.248 124.837 122.820 -0.385 0.000 2.251 66 A HA 0.457 4.777 4.320 -0.000 0.000 0.277 66 A C 1.151 178.418 177.584 -0.528 0.000 1.313 66 A CA 0.698 52.457 52.037 -0.463 0.000 0.813 66 A CB 0.026 18.722 19.000 -0.506 0.000 1.210 66 A HN 0.597 nan 8.150 nan 0.000 0.509 67 T N -1.517 112.615 114.554 -0.703 0.000 3.221 67 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 67 T C 0.561 174.661 174.700 -1.000 0.000 0.988 67 T CA 0.868 62.554 62.100 -0.691 0.000 1.163 67 T CB -0.030 68.415 68.868 -0.704 0.000 1.098 67 T HN 1.156 nan 8.240 nan 0.000 0.422 68 S N 0.201 115.252 115.700 -1.082 0.000 2.615 68 S HA 0.527 4.997 4.470 -0.000 0.000 0.269 68 S C -0.297 173.936 174.600 -0.611 0.000 1.161 68 S CA 0.159 57.693 58.200 -1.109 0.000 0.817 68 S CB 1.562 64.116 63.200 -1.076 0.000 1.131 68 S HN 0.246 nan 8.310 nan 0.000 0.467 69 S N 0.224 115.730 115.700 -0.323 0.000 2.733 69 S HA 0.291 4.761 4.470 -0.000 0.000 0.247 69 S C 0.933 175.547 174.600 0.023 0.000 1.043 69 S CA -0.073 58.056 58.200 -0.118 0.000 1.066 69 S CB 0.281 63.404 63.200 -0.129 0.000 1.045 69 S HN 0.672 nan 8.310 nan 0.000 0.586 70 E N 2.638 122.881 120.200 0.070 0.000 2.075 70 E HA 0.234 4.584 4.350 -0.000 0.000 0.190 70 E C 0.909 177.584 176.600 0.125 0.000 0.969 70 E CA 0.600 57.067 56.400 0.112 0.000 0.815 70 E CB -0.110 29.685 29.700 0.159 0.000 0.776 70 E HN 0.594 nan 8.360 nan 0.000 0.457 71 A N 1.554 124.477 122.820 0.172 0.000 2.550 71 A HA 0.154 4.474 4.320 -0.000 0.000 0.263 71 A C 1.453 179.074 177.584 0.061 0.000 1.065 71 A CA 0.793 52.894 52.037 0.107 0.000 0.786 71 A CB -0.189 18.844 19.000 0.055 0.000 0.985 71 A HN 0.375 nan 8.150 nan 0.000 0.518 72 A N 3.598 126.448 122.820 0.050 0.000 1.923 72 A HA -0.281 4.039 4.320 -0.000 0.000 0.222 72 A C 1.916 179.520 177.584 0.032 0.000 1.258 72 A CA 2.487 54.555 52.037 0.052 0.000 0.670 72 A CB -1.193 17.853 19.000 0.077 0.000 0.834 72 A HN 1.356 nan 8.150 nan 0.000 0.470 73 Y N -0.458 119.730 120.300 -0.188 0.000 1.993 73 Y HA -0.282 4.268 4.550 -0.000 0.000 0.267 73 Y C 2.122 177.943 175.900 -0.132 0.000 1.155 73 Y CA 2.151 60.093 58.100 -0.263 0.000 1.105 73 Y CB -0.986 37.124 38.460 -0.584 0.000 0.960 73 Y HN 0.294 nan 8.280 nan 0.000 0.486 74 F N 0.188 120.085 119.950 -0.087 0.000 2.065 74 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 74 F C 2.765 178.458 175.800 -0.178 0.000 1.112 74 F CA 1.338 59.222 58.000 -0.194 0.000 1.212 74 F CB -1.753 37.179 39.000 -0.114 0.000 0.975 74 F HN 0.201 nan 8.300 nan 0.000 0.476 75 A N -0.627 122.264 122.820 0.119 0.000 1.986 75 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 75 A C 2.206 179.777 177.584 -0.022 0.000 1.171 75 A CA 2.026 54.081 52.037 0.031 0.000 0.640 75 A CB -0.846 18.177 19.000 0.039 0.000 0.811 75 A HN 0.500 nan 8.150 nan 0.000 0.451 76 E N -0.735 119.435 120.200 -0.049 0.000 2.112 76 E HA -0.054 4.295 4.350 -0.000 0.000 0.190 76 E C 1.863 178.398 176.600 -0.109 0.000 0.979 76 E CA 0.811 57.165 56.400 -0.076 0.000 0.814 76 E CB -0.139 29.511 29.700 -0.082 0.000 0.762 76 E HN 0.725 nan 8.360 nan 0.000 0.460 77 I N 0.768 121.244 120.570 -0.157 0.000 2.202 77 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 77 I C 2.274 178.326 176.117 -0.107 0.000 1.091 77 I CA 0.825 62.031 61.300 -0.156 0.000 1.368 77 I CB -0.161 37.713 38.000 -0.212 0.000 1.058 77 I HN 0.119 nan 8.210 nan 0.000 0.410 78 I N 0.703 121.217 120.570 -0.095 0.000 2.099 78 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 78 I C 2.594 178.663 176.117 -0.079 0.000 1.066 78 I CA 1.669 62.916 61.300 -0.088 0.000 1.324 78 I CB -0.413 37.533 38.000 -0.090 0.000 1.037 78 I HN 0.262 nan 8.210 nan 0.000 0.401 79 E N 0.623 120.780 120.200 -0.070 0.000 2.267 79 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 79 E C 2.116 178.670 176.600 -0.078 0.000 0.998 79 E CA 1.107 57.465 56.400 -0.069 0.000 0.830 79 E CB 0.043 29.708 29.700 -0.058 0.000 0.751 79 E HN 0.541 nan 8.360 nan 0.000 0.491 80 A N 0.187 122.959 122.820 -0.079 0.000 1.840 80 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 80 A C 2.367 179.890 177.584 -0.102 0.000 1.198 80 A CA 1.101 53.090 52.037 -0.080 0.000 0.608 80 A CB -0.828 18.128 19.000 -0.074 0.000 0.839 80 A HN 0.170 nan 8.150 nan 0.000 0.443 81 V N 1.154 121.010 119.914 -0.098 0.000 2.231 81 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 81 V C 2.731 178.726 176.094 -0.165 0.000 1.058 81 V CA 2.909 65.142 62.300 -0.112 0.000 1.022 81 V CB -1.001 30.780 31.823 -0.070 0.000 0.640 81 V HN 0.931 nan 8.190 nan 0.000 0.445 82 E N 0.410 120.544 120.200 -0.111 0.000 2.219 82 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 82 E C 1.950 178.487 176.600 -0.105 0.000 0.998 82 E CA 1.960 58.304 56.400 -0.093 0.000 0.818 82 E CB -0.392 29.272 29.700 -0.061 0.000 0.741 82 E HN 0.584 nan 8.360 nan 0.000 0.477 83 K N -0.068 120.257 120.400 -0.126 0.000 2.103 83 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 83 K C 1.876 178.395 176.600 -0.134 0.000 1.052 83 K CA 1.187 57.415 56.287 -0.099 0.000 0.945 83 K CB -0.020 32.427 32.500 -0.088 0.000 0.722 83 K HN 0.225 nan 8.250 nan 0.000 0.443 84 N N 0.301 118.806 118.700 -0.325 0.000 2.396 84 N HA -0.102 4.637 4.740 -0.000 0.000 0.180 84 N C 1.622 176.484 175.510 -1.080 0.000 1.028 84 N CA 0.754 53.439 53.050 -0.609 0.000 0.893 84 N CB -0.017 38.049 38.487 -0.702 0.000 0.967 84 N HN 0.208 nan 8.380 nan 0.000 0.440 85 C N 0.366 119.197 119.300 -0.781 0.000 2.462 85 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 85 C C 2.493 177.456 174.990 -0.045 0.000 1.253 85 C CA 0.123 58.884 59.018 -0.427 0.000 1.713 85 C CB -1.358 26.329 27.740 -0.088 0.000 2.049 85 C HN 0.391 nan 8.230 nan 0.000 0.477 86 F N 2.216 122.084 119.950 -0.136 0.000 2.171 86 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 86 F C 2.624 178.406 175.800 -0.030 0.000 1.090 86 F CA 2.141 60.112 58.000 -0.049 0.000 1.293 86 F CB -0.491 38.475 39.000 -0.057 0.000 1.013 86 F HN 0.418 nan 8.300 nan 0.000 0.486 87 Q N 0.435 120.291 119.800 0.093 0.000 2.050 87 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 87 Q C 1.011 177.012 176.000 0.003 0.000 0.980 87 Q CA 1.700 57.531 55.803 0.047 0.000 0.840 87 Q CB -0.618 28.140 28.738 0.033 0.000 0.898 87 Q HN 0.222 nan 8.270 nan 0.000 0.424 88 K N 0.225 120.667 120.400 0.071 0.000 2.827 88 K HA 0.191 4.511 4.320 -0.000 0.000 0.222 88 K C 0.602 177.387 176.600 0.307 0.000 1.114 88 K CA 0.459 56.884 56.287 0.231 0.000 1.206 88 K CB 0.639 33.422 32.500 0.471 0.000 1.035 88 K HN 0.569 nan 8.250 nan 0.000 0.464 89 G N 0.989 109.820 108.800 0.053 0.000 2.451 89 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 89 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 89 G C 0.236 175.157 174.900 0.035 0.000 1.033 89 G CA 0.432 45.521 45.100 -0.019 0.000 0.633 89 G HN 0.363 nan 8.290 nan 0.000 0.537 90 Y N 1.364 121.698 120.300 0.056 0.000 2.757 90 Y HA 0.438 4.987 4.550 -0.000 0.000 0.344 90 Y C 1.387 177.323 175.900 0.061 0.000 1.263 90 Y CA 0.795 58.952 58.100 0.095 0.000 1.493 90 Y CB 0.297 38.889 38.460 0.220 0.000 1.342 90 Y HN 0.074 nan 8.280 nan 0.000 0.627 91 T N 4.036 118.689 114.554 0.165 0.000 2.895 91 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 91 T C -0.983 173.802 174.700 0.141 0.000 1.014 91 T CA -0.795 61.373 62.100 0.114 0.000 1.037 91 T CB 0.407 69.310 68.868 0.059 0.000 1.006 91 T HN 0.476 nan 8.240 nan 0.000 0.468 92 L N 4.908 126.191 121.223 0.101 0.000 2.346 92 L HA 0.641 4.981 4.340 -0.000 0.000 0.276 92 L C -1.171 175.731 176.870 0.053 0.000 1.006 92 L CA -0.858 54.028 54.840 0.077 0.000 0.817 92 L CB 1.317 43.401 42.059 0.043 0.000 1.272 92 L HN 0.652 nan 8.230 nan 0.000 0.421 93 I N 5.472 126.069 120.570 0.046 0.000 2.410 93 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 93 I C -0.829 175.286 176.117 -0.004 0.000 1.009 93 I CA -0.698 60.624 61.300 0.037 0.000 1.111 93 I CB 2.061 40.096 38.000 0.058 0.000 1.262 93 I HN 0.352 nan 8.210 nan 0.000 0.443 94 L N 6.934 128.142 121.223 -0.026 0.000 2.275 94 L HA 0.687 5.027 4.340 -0.000 0.000 0.288 94 L C 0.149 176.916 176.870 -0.172 0.000 1.046 94 L CA -0.116 54.663 54.840 -0.101 0.000 0.805 94 L CB 1.149 43.156 42.059 -0.087 0.000 1.193 94 L HN 0.581 nan 8.230 nan 0.000 0.426 95 G N 4.165 112.740 108.800 -0.375 0.000 2.744 95 G HA2 0.309 4.269 3.960 -0.000 0.000 0.309 95 G HA3 0.309 4.269 3.960 -0.000 0.000 0.309 95 G C -0.723 173.605 174.900 -0.953 0.000 1.328 95 G CA -0.640 43.906 45.100 -0.924 0.000 1.034 95 G HN 0.762 nan 8.290 nan 0.000 0.518 96 N N 1.681 119.972 118.700 -0.681 0.000 2.402 96 N HA 0.370 5.110 4.740 -0.000 0.000 0.252 96 N C 1.108 176.355 175.510 -0.439 0.000 1.118 96 N CA -0.225 52.459 53.050 -0.610 0.000 0.945 96 N CB 1.820 39.953 38.487 -0.590 0.000 1.147 96 N HN 0.494 nan 8.380 nan 0.000 0.495 97 A N 2.418 125.001 122.820 -0.395 0.000 2.251 97 A HA 0.023 4.343 4.320 -0.000 0.000 0.209 97 A C 0.122 177.788 177.584 0.135 0.000 1.187 97 A CA -0.432 51.597 52.037 -0.014 0.000 0.823 97 A CB -0.637 18.345 19.000 -0.031 0.000 0.846 97 A HN 0.997 nan 8.150 nan 0.000 0.486 98 W N -1.082 120.179 121.300 -0.065 0.000 5.950 98 W HA -0.303 4.357 4.660 -0.000 0.000 0.383 98 W C 0.670 177.170 176.519 -0.032 0.000 1.418 98 W CA 0.797 58.121 57.345 -0.036 0.000 0.994 98 W CB -2.309 27.153 29.460 0.004 0.000 2.552 98 W HN 0.705 nan 8.180 nan 0.000 1.551 99 N N -0.456 118.283 118.700 0.066 0.000 2.741 99 N HA -0.298 4.442 4.740 -0.000 0.000 0.250 99 N C -0.184 175.366 175.510 0.067 0.000 1.115 99 N CA 1.210 54.282 53.050 0.036 0.000 0.724 99 N CB -0.719 37.803 38.487 0.059 0.000 1.090 99 N HN 0.584 nan 8.380 nan 0.000 0.558 100 N N 0.558 119.319 118.700 0.100 0.000 2.457 100 N HA 0.129 4.868 4.740 -0.000 0.000 0.250 100 N C 1.099 176.648 175.510 0.065 0.000 0.982 100 N CA -0.657 52.449 53.050 0.094 0.000 0.941 100 N CB 0.653 39.222 38.487 0.136 0.000 1.120 100 N HN 0.106 nan 8.380 nan 0.000 0.505 101 L N 4.177 125.424 121.223 0.040 0.000 1.978 101 L HA -0.196 4.144 4.340 -0.000 0.000 0.218 101 L C 2.347 179.242 176.870 0.042 0.000 1.075 101 L CA 1.943 56.801 54.840 0.031 0.000 0.767 101 L CB -0.996 41.080 42.059 0.027 0.000 0.890 101 L HN 0.714 nan 8.230 nan 0.000 0.434 102 E N -0.037 120.189 120.200 0.043 0.000 2.070 102 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 102 E C 2.309 178.937 176.600 0.046 0.000 1.004 102 E CA 1.852 58.275 56.400 0.038 0.000 0.805 102 E CB -0.104 29.612 29.700 0.028 0.000 0.744 102 E HN 0.475 nan 8.360 nan 0.000 0.451 103 K N 0.287 120.733 120.400 0.077 0.000 2.147 103 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 103 K C 2.312 179.032 176.600 0.201 0.000 1.049 103 K CA 1.474 57.836 56.287 0.125 0.000 0.936 103 K CB 0.036 32.668 32.500 0.221 0.000 0.722 103 K HN 0.121 nan 8.250 nan 0.000 0.446 104 Q N -0.548 119.333 119.800 0.136 0.000 2.119 104 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 104 Q C 2.126 178.160 176.000 0.057 0.000 0.972 104 Q CA 1.149 57.011 55.803 0.099 0.000 0.847 104 Q CB -0.017 28.734 28.738 0.022 0.000 0.903 104 Q HN 0.188 nan 8.270 nan 0.000 0.433 105 R N 0.162 120.687 120.500 0.041 0.000 2.070 105 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 105 R C 2.148 178.460 176.300 0.020 0.000 1.137 105 R CA 1.352 57.471 56.100 0.031 0.000 0.945 105 R CB -0.310 30.015 30.300 0.043 0.000 0.845 105 R HN 0.253 nan 8.270 nan 0.000 0.430 106 A N -0.458 122.361 122.820 -0.002 0.000 2.019 106 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 106 A C 1.695 179.209 177.584 -0.118 0.000 1.164 106 A CA 1.179 53.169 52.037 -0.078 0.000 0.644 106 A CB -0.420 18.483 19.000 -0.161 0.000 0.805 106 A HN 0.395 nan 8.150 nan 0.000 0.449 107 Y N -1.643 118.637 120.300 -0.034 0.000 2.301 107 Y HA 0.070 4.619 4.550 -0.000 0.000 0.295 107 Y C 2.099 177.947 175.900 -0.086 0.000 1.119 107 Y CA 0.620 58.691 58.100 -0.047 0.000 1.162 107 Y CB -0.257 38.168 38.460 -0.058 0.000 1.046 107 Y HN 0.208 nan 8.280 nan 0.000 0.538 108 L N -0.294 120.929 121.223 0.000 0.000 2.079 108 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 108 L C 2.634 179.406 176.870 -0.163 0.000 1.081 108 L CA 2.162 56.843 54.840 -0.266 0.000 0.752 108 L CB -1.308 40.399 42.059 -0.586 0.000 0.896 108 L HN 0.318 nan 8.230 nan 0.000 0.433 109 S N -1.357 114.350 115.700 0.011 0.000 2.345 109 S HA -0.219 4.251 4.470 -0.000 0.000 0.219 109 S C 2.103 176.775 174.600 0.120 0.000 1.031 109 S CA 1.211 59.513 58.200 0.170 0.000 0.984 109 S CB -0.278 63.009 63.200 0.145 0.000 0.874 109 S HN 0.366 nan 8.310 nan 0.000 0.451 110 M N 0.239 119.875 119.600 0.061 0.000 2.144 110 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 110 M C 2.372 178.721 176.300 0.081 0.000 1.067 110 M CA 1.846 57.176 55.300 0.050 0.000 1.095 110 M CB -0.356 32.249 32.600 0.009 0.000 1.365 110 M HN 0.444 nan 8.290 nan 0.000 0.406 111 M N -1.112 118.543 119.600 0.091 0.000 2.098 111 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 111 M C 2.313 178.680 176.300 0.111 0.000 1.072 111 M CA 1.831 57.186 55.300 0.091 0.000 1.133 111 M CB -0.343 32.293 32.600 0.061 0.000 1.344 111 M HN 0.350 nan 8.290 nan 0.000 0.414 112 A N -0.282 122.635 122.820 0.161 0.000 1.902 112 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 112 A C 1.955 179.637 177.584 0.164 0.000 1.181 112 A CA 1.712 53.880 52.037 0.218 0.000 0.623 112 A CB -0.755 18.490 19.000 0.410 0.000 0.818 112 A HN 0.577 nan 8.150 nan 0.000 0.443 113 Q N -0.674 119.210 119.800 0.139 0.000 2.084 113 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 113 Q C 1.737 177.786 176.000 0.082 0.000 0.978 113 Q CA 1.263 57.126 55.803 0.099 0.000 0.844 113 Q CB -0.120 28.666 28.738 0.080 0.000 0.898 113 Q HN 0.326 nan 8.270 nan 0.000 0.426 114 K N 0.637 121.085 120.400 0.080 0.000 2.519 114 K HA -0.057 4.263 4.320 -0.000 0.000 0.196 114 K C 0.043 176.688 176.600 0.074 0.000 1.041 114 K CA 0.370 56.698 56.287 0.068 0.000 0.954 114 K CB -0.019 32.522 32.500 0.068 0.000 0.774 114 K HN 0.088 nan 8.250 nan 0.000 0.480 115 R N -0.124 120.431 120.500 0.091 0.000 3.267 115 R HA -0.133 4.206 4.340 -0.000 0.000 0.254 115 R C -0.234 176.125 176.300 0.098 0.000 0.993 115 R CA 0.549 56.708 56.100 0.098 0.000 0.670 115 R CB -2.067 28.282 30.300 0.083 0.000 1.125 115 R HN 0.103 nan 8.270 nan 0.000 0.434 116 V N -1.750 118.223 119.914 0.100 0.000 2.763 116 V HA 0.078 4.198 4.120 -0.000 0.000 0.306 116 V C 1.394 177.556 176.094 0.114 0.000 1.059 116 V CA 0.064 62.427 62.300 0.105 0.000 1.138 116 V CB 1.265 33.144 31.823 0.094 0.000 0.940 116 V HN 0.203 nan 8.190 nan 0.000 0.489 117 D N 3.114 123.602 120.400 0.146 0.000 2.263 117 D HA 0.182 4.822 4.640 -0.000 0.000 0.208 117 D C 0.820 177.182 176.300 0.104 0.000 0.971 117 D CA 1.962 56.056 54.000 0.156 0.000 0.867 117 D CB 0.137 41.092 40.800 0.259 0.000 0.929 117 D HN 1.081 nan 8.370 nan 0.000 0.492 118 G N -1.072 107.780 108.800 0.087 0.000 2.523 118 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 118 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 118 G C -2.121 172.795 174.900 0.027 0.000 1.450 118 G CA -0.661 44.457 45.100 0.031 0.000 0.790 118 G HN -0.030 nan 8.290 nan 0.000 0.496 119 L N 0.500 121.724 121.223 0.002 0.000 2.333 119 L HA 0.648 4.988 4.340 -0.000 0.000 0.280 119 L C -0.781 176.078 176.870 -0.018 0.000 1.004 119 L CA -1.183 53.654 54.840 -0.005 0.000 0.820 119 L CB 1.542 43.594 42.059 -0.011 0.000 1.247 119 L HN 0.400 nan 8.230 nan 0.000 0.416 120 L N 5.231 126.443 121.223 -0.019 0.000 2.265 120 L HA 0.478 4.817 4.340 -0.000 0.000 0.289 120 L C -0.375 176.472 176.870 -0.039 0.000 1.033 120 L CA -0.277 54.547 54.840 -0.026 0.000 0.814 120 L CB 1.587 43.639 42.059 -0.013 0.000 1.203 120 L HN 0.216 nan 8.230 nan 0.000 0.423 121 V N 6.117 126.016 119.914 -0.024 0.000 2.328 121 V HA 0.422 4.542 4.120 -0.000 0.000 0.278 121 V C 0.291 176.409 176.094 0.039 0.000 1.021 121 V CA -0.315 61.990 62.300 0.008 0.000 0.838 121 V CB 1.343 33.209 31.823 0.072 0.000 0.999 121 V HN 0.776 nan 8.190 nan 0.000 0.447 122 M N 4.662 124.250 119.600 -0.020 0.000 2.746 122 M HA 0.292 4.772 4.480 -0.000 0.000 0.209 122 M C 0.244 176.464 176.300 -0.133 0.000 1.077 122 M CA -0.164 55.112 55.300 -0.040 0.000 0.695 122 M CB 0.382 32.892 32.600 -0.151 0.000 1.416 122 M HN 0.707 nan 8.290 nan 0.000 0.459 123 C N -0.318 118.935 119.300 -0.078 0.000 2.618 123 C HA 0.203 4.663 4.460 -0.000 0.000 0.264 123 C C 1.851 176.628 174.990 -0.355 0.000 1.334 123 C CA 0.561 59.367 59.018 -0.352 0.000 1.731 123 C CB -0.866 26.519 27.740 -0.592 0.000 1.852 123 C HN 1.028 nan 8.230 nan 0.000 0.566 124 S N -0.071 115.563 115.700 -0.109 0.000 1.552 124 S HA -0.228 4.241 4.470 -0.000 0.000 0.237 124 S C -0.025 174.587 174.600 0.021 0.000 0.756 124 S CA 1.901 60.125 58.200 0.040 0.000 1.349 124 S CB -0.757 62.471 63.200 0.047 0.000 1.675 124 S HN 0.837 nan 8.310 nan 0.000 0.517 125 E N -0.330 119.734 120.200 -0.227 0.000 2.199 125 E HA 0.524 4.874 4.350 -0.000 0.000 0.269 125 E C -1.534 174.812 176.600 -0.423 0.000 0.899 125 E CA -0.330 55.988 56.400 -0.137 0.000 0.772 125 E CB 1.321 31.003 29.700 -0.028 0.000 1.155 125 E HN 0.430 nan 8.360 nan 0.000 0.408 126 Y N 2.226 122.556 120.300 0.049 0.000 2.747 126 Y HA 0.228 4.778 4.550 -0.000 0.000 0.362 126 Y C -2.111 173.822 175.900 0.054 0.000 1.026 126 Y CA -2.174 55.957 58.100 0.052 0.000 1.135 126 Y CB 0.364 38.858 38.460 0.058 0.000 1.175 126 Y HN 0.382 nan 8.280 nan 0.000 0.643 127 P HA 0.030 nan 4.420 nan 0.000 0.274 127 P C 0.862 178.223 177.300 0.100 0.000 1.256 127 P CA -0.094 63.062 63.100 0.093 0.000 0.795 127 P CB 1.535 33.267 31.700 0.053 0.000 1.038 128 E N 0.492 120.739 120.200 0.078 0.000 2.058 128 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 128 E C -0.754 175.882 176.600 0.059 0.000 0.997 128 E CA 2.019 58.460 56.400 0.068 0.000 0.801 128 E CB -1.780 27.950 29.700 0.050 0.000 0.746 128 E HN 0.380 nan 8.360 nan 0.000 0.450 129 P HA -0.125 nan 4.420 nan 0.000 0.223 129 P C 1.391 178.723 177.300 0.053 0.000 1.144 129 P CA 0.773 63.899 63.100 0.044 0.000 0.783 129 P CB 0.001 31.723 31.700 0.037 0.000 0.771 130 L N -1.596 119.667 121.223 0.067 0.000 2.354 130 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 130 L C 1.665 178.614 176.870 0.131 0.000 1.091 130 L CA 1.024 55.911 54.840 0.079 0.000 0.828 130 L CB -0.849 41.237 42.059 0.046 0.000 0.973 130 L HN -0.048 nan 8.230 nan 0.000 0.461 131 L N 0.542 121.850 121.223 0.142 0.000 2.056 131 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 131 L C 2.925 179.814 176.870 0.032 0.000 1.078 131 L CA 1.756 56.685 54.840 0.150 0.000 0.749 131 L CB -1.635 40.511 42.059 0.144 0.000 0.901 131 L HN 0.252 nan 8.230 nan 0.000 0.433 132 A N -0.393 122.439 122.820 0.020 0.000 1.849 132 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 132 A C 2.382 179.974 177.584 0.014 0.000 1.202 132 A CA 2.319 54.349 52.037 -0.011 0.000 0.629 132 A CB -0.667 18.341 19.000 0.013 0.000 0.834 132 A HN 0.367 nan 8.150 nan 0.000 0.447 133 M N -0.722 118.916 119.600 0.065 0.000 2.106 133 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 133 M C 2.056 178.462 176.300 0.177 0.000 1.068 133 M CA 1.577 56.952 55.300 0.124 0.000 1.100 133 M CB -0.356 32.303 32.600 0.098 0.000 1.351 133 M HN 0.465 nan 8.290 nan 0.000 0.404 134 L N -0.611 120.688 121.223 0.127 0.000 2.127 134 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 134 L C 2.303 179.260 176.870 0.145 0.000 1.089 134 L CA 1.268 56.216 54.840 0.180 0.000 0.757 134 L CB -0.680 41.547 42.059 0.280 0.000 0.899 134 L HN 0.353 nan 8.230 nan 0.000 0.434 135 E N -0.257 119.880 120.200 -0.105 0.000 2.208 135 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 135 E C 1.983 178.574 176.600 -0.015 0.000 0.988 135 E CA 0.662 56.911 56.400 -0.252 0.000 0.828 135 E CB 0.114 29.538 29.700 -0.460 0.000 0.763 135 E HN 0.525 nan 8.360 nan 0.000 0.478 136 E N 0.249 120.496 120.200 0.079 0.000 2.077 136 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 136 E C 1.403 178.010 176.600 0.012 0.000 0.989 136 E CA 0.985 57.391 56.400 0.011 0.000 0.800 136 E CB -0.450 29.221 29.700 -0.048 0.000 0.746 136 E HN 0.442 nan 8.360 nan 0.000 0.452 137 Y N 1.670 122.014 120.300 0.074 0.000 2.488 137 Y HA 0.052 4.602 4.550 -0.000 0.000 0.319 137 Y C 2.082 177.960 175.900 -0.037 0.000 1.212 137 Y CA 0.118 58.210 58.100 -0.013 0.000 1.273 137 Y CB -0.717 37.714 38.460 -0.048 0.000 1.074 137 Y HN 0.092 nan 8.280 nan 0.000 0.503 138 R N 0.127 120.734 120.500 0.178 0.000 2.261 138 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 138 R C 1.406 177.798 176.300 0.154 0.000 1.141 138 R CA 2.065 58.281 56.100 0.193 0.000 1.001 138 R CB -1.126 29.270 30.300 0.160 0.000 0.866 138 R HN 0.594 nan 8.270 nan 0.000 0.468 139 H N 0.762 119.881 119.070 0.082 0.000 2.363 139 H HA 0.052 4.608 4.556 -0.000 0.000 0.301 139 H C 1.183 176.561 175.328 0.083 0.000 1.074 139 H CA 0.583 56.667 56.048 0.060 0.000 1.354 139 H CB -0.223 29.550 29.762 0.017 0.000 1.397 139 H HN 0.369 nan 8.280 nan 0.000 0.516 140 I N 2.032 122.368 120.570 -0.390 0.000 2.474 140 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 140 I C -2.383 173.714 176.117 -0.033 0.000 1.048 140 I CA -2.918 58.286 61.300 -0.160 0.000 1.383 140 I CB 1.007 38.910 38.000 -0.163 0.000 1.412 140 I HN 0.004 nan 8.210 nan 0.000 0.531 141 P HA 0.150 nan 4.420 nan 0.000 0.270 141 P C -0.976 176.311 177.300 -0.022 0.000 1.242 141 P CA -0.014 63.081 63.100 -0.009 0.000 0.768 141 P CB 0.496 32.187 31.700 -0.016 0.000 0.820 142 M N 3.162 122.747 119.600 -0.025 0.000 2.484 142 M HA 0.594 5.074 4.480 -0.000 0.000 0.289 142 M C -1.849 174.407 176.300 -0.073 0.000 1.206 142 M CA -1.329 53.949 55.300 -0.037 0.000 0.892 142 M CB 2.659 35.256 32.600 -0.004 0.000 1.712 142 M HN 0.066 nan 8.290 nan 0.000 0.462 143 V N 3.318 123.187 119.914 -0.076 0.000 2.448 143 V HA 0.611 4.730 4.120 -0.000 0.000 0.295 143 V C -1.357 174.684 176.094 -0.088 0.000 1.025 143 V CA -0.588 61.653 62.300 -0.098 0.000 0.859 143 V CB 1.779 33.547 31.823 -0.092 0.000 0.988 143 V HN 0.812 nan 8.190 nan 0.000 0.431 144 V N 9.007 128.845 119.914 -0.127 0.000 2.353 144 V HA 0.303 4.423 4.120 -0.000 0.000 0.264 144 V C 0.967 176.999 176.094 -0.103 0.000 1.049 144 V CA -0.018 62.211 62.300 -0.119 0.000 0.896 144 V CB 1.065 32.755 31.823 -0.222 0.000 1.025 144 V HN 1.001 nan 8.190 nan 0.000 0.475 145 M N 3.521 123.091 119.600 -0.049 0.000 2.618 145 M HA 0.323 4.803 4.480 -0.000 0.000 0.240 145 M C 0.204 176.502 176.300 -0.003 0.000 1.123 145 M CA 0.475 55.754 55.300 -0.035 0.000 1.060 145 M CB -0.279 32.303 32.600 -0.030 0.000 1.535 145 M HN 0.685 nan 8.290 nan 0.000 0.507 146 D N -0.036 120.375 120.400 0.018 0.000 2.837 146 D HA 0.237 4.877 4.640 -0.000 0.000 0.340 146 D C -0.185 176.151 176.300 0.059 0.000 1.451 146 D CA -0.386 53.659 54.000 0.075 0.000 0.798 146 D CB 0.250 41.147 40.800 0.162 0.000 1.169 146 D HN 0.241 nan 8.370 nan 0.000 0.449 147 R N -0.957 119.515 120.500 -0.048 0.000 2.943 147 R HA 0.723 5.063 4.340 -0.000 0.000 0.246 147 R C 1.321 177.599 176.300 -0.036 0.000 1.201 147 R CA -0.757 55.301 56.100 -0.070 0.000 1.056 147 R CB 0.762 30.904 30.300 -0.263 0.000 1.243 147 R HN 0.019 nan 8.270 nan 0.000 0.498 148 G N 0.724 109.512 108.800 -0.020 0.000 2.705 148 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 148 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 148 G C 0.547 175.431 174.900 -0.027 0.000 1.321 148 G CA 0.938 46.037 45.100 -0.002 0.000 0.826 148 G HN 0.665 nan 8.290 nan 0.000 0.595 149 E N 0.117 120.293 120.200 -0.041 0.000 3.686 149 E HA 0.586 4.936 4.350 -0.000 0.000 0.357 149 E C -0.124 176.431 176.600 -0.074 0.000 0.562 149 E CA 0.131 56.501 56.400 -0.050 0.000 2.008 149 E CB -0.050 29.627 29.700 -0.038 0.000 2.161 149 E HN 0.549 nan 8.360 nan 0.000 0.464 150 A N 0.235 123.016 122.820 -0.066 0.000 2.702 150 A HA 0.435 4.755 4.320 -0.000 0.000 0.305 150 A C -0.163 177.398 177.584 -0.039 0.000 1.213 150 A CA -0.579 51.409 52.037 -0.080 0.000 0.745 150 A CB 0.454 19.407 19.000 -0.078 0.000 1.161 150 A HN 0.347 nan 8.150 nan 0.000 0.445 151 K N 0.828 121.210 120.400 -0.031 0.000 2.397 151 K HA 0.445 4.765 4.320 -0.000 0.000 0.202 151 K C 0.524 177.210 176.600 0.143 0.000 1.022 151 K CA 0.456 56.771 56.287 0.046 0.000 1.141 151 K CB 0.542 33.071 32.500 0.048 0.000 0.857 151 K HN 0.776 nan 8.250 nan 0.000 0.514 152 A N 0.926 123.761 122.820 0.026 0.000 2.346 152 A HA 0.484 4.803 4.320 -0.000 0.000 0.313 152 A C -0.723 176.836 177.584 -0.041 0.000 1.140 152 A CA -0.568 51.408 52.037 -0.101 0.000 0.826 152 A CB 0.784 19.345 19.000 -0.731 0.000 1.332 152 A HN 0.271 nan 8.150 nan 0.000 0.457 153 D N -2.364 118.026 120.400 -0.017 0.000 2.559 153 D HA -0.020 4.620 4.640 -0.000 0.000 0.431 153 D C -0.197 176.171 176.300 0.113 0.000 1.221 153 D CA 0.264 54.306 54.000 0.070 0.000 1.007 153 D CB -0.750 40.148 40.800 0.164 0.000 1.539 153 D HN 0.419 nan 8.370 nan 0.000 0.407 154 F N 0.773 120.721 119.950 -0.003 0.000 2.735 154 F HA 0.680 5.207 4.527 -0.000 0.000 0.304 154 F C -0.443 175.355 175.800 -0.003 0.000 1.119 154 F CA -0.523 57.480 58.000 0.005 0.000 1.280 154 F CB -0.073 38.939 39.000 0.019 0.000 0.994 154 F HN -0.196 nan 8.300 nan 0.000 0.520 155 T N -2.366 111.875 114.554 -0.521 0.000 2.792 155 T HA 0.412 4.762 4.350 -0.000 0.000 0.303 155 T C -1.693 172.842 174.700 -0.276 0.000 1.310 155 T CA -0.806 61.024 62.100 -0.449 0.000 1.007 155 T CB 2.270 70.710 68.868 -0.714 0.000 1.335 155 T HN -0.151 nan 8.240 nan 0.000 0.504 156 D N 0.220 120.492 120.400 -0.212 0.000 2.185 156 D HA 0.762 5.402 4.640 -0.000 0.000 0.247 156 D C -0.673 175.529 176.300 -0.163 0.000 1.027 156 D CA -0.065 53.841 54.000 -0.156 0.000 0.861 156 D CB 1.705 42.434 40.800 -0.119 0.000 1.202 156 D HN 0.919 nan 8.370 nan 0.000 0.453 157 A N 0.901 123.639 122.820 -0.138 0.000 2.539 157 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 157 A C -1.168 176.358 177.584 -0.096 0.000 1.073 157 A CA -0.755 51.205 52.037 -0.129 0.000 0.700 157 A CB 1.584 20.494 19.000 -0.151 0.000 1.296 157 A HN 0.482 nan 8.150 nan 0.000 0.405 158 V N 0.491 120.354 119.914 -0.085 0.000 2.604 158 V HA 0.881 5.001 4.120 -0.000 0.000 0.305 158 V C -0.544 175.510 176.094 -0.065 0.000 1.043 158 V CA -0.607 61.651 62.300 -0.068 0.000 0.888 158 V CB 1.234 33.023 31.823 -0.055 0.000 0.995 158 V HN 1.358 nan 8.190 nan 0.000 0.429 159 I N 2.570 123.099 120.570 -0.068 0.000 2.433 159 I HA 0.701 4.870 4.170 -0.000 0.000 0.292 159 I C 0.344 176.419 176.117 -0.069 0.000 1.001 159 I CA -0.463 60.802 61.300 -0.058 0.000 1.119 159 I CB 2.262 40.229 38.000 -0.055 0.000 1.289 159 I HN 0.720 nan 8.210 nan 0.000 0.438 160 D N 3.680 124.065 120.400 -0.026 0.000 2.339 160 D HA -0.040 4.600 4.640 -0.000 0.000 0.217 160 D C -0.037 176.284 176.300 0.034 0.000 1.050 160 D CA -0.045 53.953 54.000 -0.004 0.000 0.856 160 D CB -0.289 40.541 40.800 0.049 0.000 0.922 160 D HN 0.702 nan 8.370 nan 0.000 0.518 161 N N 0.268 118.995 118.700 0.046 0.000 2.671 161 N HA -0.186 4.554 4.740 -0.000 0.000 0.261 161 N C 0.698 176.342 175.510 0.222 0.000 1.053 161 N CA 0.711 53.842 53.050 0.135 0.000 0.732 161 N CB -0.984 37.585 38.487 0.136 0.000 0.887 161 N HN 0.477 nan 8.380 nan 0.000 0.546 162 A N -0.229 122.718 122.820 0.212 0.000 2.016 162 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 162 A C 1.822 179.587 177.584 0.302 0.000 1.162 162 A CA 0.915 53.086 52.037 0.223 0.000 0.662 162 A CB -0.258 18.809 19.000 0.110 0.000 0.812 162 A HN 0.482 nan 8.150 nan 0.000 0.450 163 F N 1.290 121.328 119.950 0.147 0.000 2.031 163 F HA -0.189 4.338 4.527 -0.000 0.000 0.295 163 F C 2.272 178.185 175.800 0.188 0.000 1.133 163 F CA 2.227 60.319 58.000 0.154 0.000 1.188 163 F CB -0.267 38.790 39.000 0.094 0.000 0.974 163 F HN 0.359 nan 8.300 nan 0.000 0.473 164 E N 0.145 120.573 120.200 0.380 0.000 2.393 164 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 164 E C 1.976 178.695 176.600 0.200 0.000 1.025 164 E CA 1.458 57.996 56.400 0.229 0.000 0.856 164 E CB -0.693 29.156 29.700 0.249 0.000 0.771 164 E HN 0.506 nan 8.360 nan 0.000 0.526 165 G N -0.134 108.818 108.800 0.254 0.000 2.441 165 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 165 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 165 G C 1.512 176.534 174.900 0.204 0.000 1.164 165 G CA 0.186 45.443 45.100 0.262 0.000 0.811 165 G HN 0.391 nan 8.290 nan 0.000 0.535 166 G N 0.323 109.284 108.800 0.269 0.000 2.514 166 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 166 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 166 G C 1.637 176.520 174.900 -0.029 0.000 1.198 166 G CA 1.218 46.409 45.100 0.152 0.000 0.780 166 G HN 0.399 nan 8.290 nan 0.000 0.565 167 Y N 0.659 120.830 120.300 -0.215 0.000 2.207 167 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 167 Y C 2.939 178.750 175.900 -0.149 0.000 1.156 167 Y CA 1.976 59.937 58.100 -0.232 0.000 1.182 167 Y CB -0.109 38.172 38.460 -0.298 0.000 0.979 167 Y HN 0.174 nan 8.280 nan 0.000 0.521 168 M N -0.670 118.979 119.600 0.081 0.000 2.159 168 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 168 M C 2.444 178.656 176.300 -0.148 0.000 1.063 168 M CA 1.628 56.923 55.300 -0.009 0.000 1.110 168 M CB -0.350 32.243 32.600 -0.012 0.000 1.374 168 M HN 0.466 nan 8.290 nan 0.000 0.411 169 A N 0.231 122.896 122.820 -0.258 0.000 1.845 169 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 169 A C 2.288 179.747 177.584 -0.209 0.000 1.195 169 A CA 2.000 53.810 52.037 -0.378 0.000 0.616 169 A CB -1.676 16.744 19.000 -0.967 0.000 0.832 169 A HN 0.540 nan 8.150 nan 0.000 0.443 170 G N -0.591 108.104 108.800 -0.176 0.000 2.446 170 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 170 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 170 G C 1.706 176.482 174.900 -0.207 0.000 1.168 170 G CA 0.940 45.959 45.100 -0.134 0.000 0.771 170 G HN 0.427 nan 8.290 nan 0.000 0.551 171 R N -0.538 119.765 120.500 -0.329 0.000 2.094 171 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 171 R C 2.252 178.508 176.300 -0.073 0.000 1.137 171 R CA 1.614 57.554 56.100 -0.268 0.000 0.943 171 R CB -1.239 28.867 30.300 -0.323 0.000 0.850 171 R HN 0.531 nan 8.270 nan 0.000 0.433 172 Y N 1.653 121.864 120.300 -0.149 0.000 2.165 172 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 172 Y C 2.336 178.212 175.900 -0.039 0.000 1.155 172 Y CA 1.429 59.479 58.100 -0.082 0.000 1.164 172 Y CB -0.458 37.950 38.460 -0.087 0.000 0.978 172 Y HN -0.031 nan 8.280 nan 0.000 0.513 173 L N -0.541 120.731 121.223 0.082 0.000 2.079 173 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 173 L C 2.407 179.298 176.870 0.036 0.000 1.081 173 L CA 1.606 56.464 54.840 0.030 0.000 0.752 173 L CB -0.588 41.501 42.059 0.049 0.000 0.896 173 L HN 0.322 nan 8.230 nan 0.000 0.433 174 I N -0.317 120.235 120.570 -0.030 0.000 2.202 174 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 174 I C 2.227 178.307 176.117 -0.060 0.000 1.091 174 I CA 1.259 62.528 61.300 -0.050 0.000 1.368 174 I CB -0.270 37.661 38.000 -0.115 0.000 1.058 174 I HN 0.279 nan 8.210 nan 0.000 0.410 175 E N 0.437 120.577 120.200 -0.100 0.000 2.463 175 E HA -0.158 4.191 4.350 -0.000 0.000 0.201 175 E C 1.696 178.207 176.600 -0.147 0.000 1.045 175 E CA 0.401 56.734 56.400 -0.111 0.000 0.872 175 E CB 0.068 29.698 29.700 -0.115 0.000 0.797 175 E HN 0.312 nan 8.360 nan 0.000 0.538 176 R N -0.731 119.675 120.500 -0.156 0.000 2.312 176 R HA 0.090 4.429 4.340 -0.000 0.000 0.205 176 R C 1.227 177.486 176.300 -0.068 0.000 0.904 176 R CA 0.673 56.695 56.100 -0.130 0.000 1.052 176 R CB 1.086 31.295 30.300 -0.152 0.000 1.014 176 R HN 0.309 nan 8.270 nan 0.000 0.503 177 G N 0.528 109.306 108.800 -0.036 0.000 2.192 177 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 177 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 177 G C -0.059 174.816 174.900 -0.041 0.000 0.999 177 G CA -0.473 44.610 45.100 -0.028 0.000 0.659 177 G HN 0.353 nan 8.290 nan 0.000 0.503 178 H N 0.139 119.250 119.070 0.069 0.000 2.562 178 H HA 0.575 5.131 4.556 -0.000 0.000 0.352 178 H C 1.117 176.442 175.328 -0.006 0.000 1.125 178 H CA 0.210 56.298 56.048 0.066 0.000 1.379 178 H CB 1.094 30.875 29.762 0.031 0.000 1.464 178 H HN 0.292 nan 8.280 nan 0.000 0.563 179 R N 0.730 121.312 120.500 0.137 0.000 2.580 179 R HA 0.074 4.414 4.340 -0.000 0.000 0.285 179 R C -0.311 176.066 176.300 0.129 0.000 0.947 179 R CA -0.007 56.093 56.100 0.001 0.000 1.102 179 R CB 0.989 31.120 30.300 -0.281 0.000 1.696 179 R HN 0.589 nan 8.270 nan 0.000 0.506 180 E N 1.884 122.207 120.200 0.205 0.000 2.267 180 E HA 0.369 4.719 4.350 -0.000 0.000 0.241 180 E C -0.973 175.648 176.600 0.034 0.000 0.950 180 E CA -0.144 56.429 56.400 0.288 0.000 0.776 180 E CB 1.081 30.971 29.700 0.317 0.000 1.207 180 E HN 0.091 nan 8.360 nan 0.000 0.436 181 I N 1.155 121.797 120.570 0.120 0.000 2.530 181 I HA 0.553 4.723 4.170 -0.000 0.000 0.297 181 I C 0.632 176.804 176.117 0.091 0.000 1.011 181 I CA -0.837 60.495 61.300 0.053 0.000 1.107 181 I CB 2.102 40.226 38.000 0.207 0.000 1.285 181 I HN 0.344 nan 8.210 nan 0.000 0.436 182 G N 3.057 111.812 108.800 -0.075 0.000 2.685 182 G HA2 0.739 4.699 3.960 -0.000 0.000 0.298 182 G HA3 0.739 4.699 3.960 -0.000 0.000 0.298 182 G C -1.699 173.163 174.900 -0.062 0.000 1.277 182 G CA -0.691 44.388 45.100 -0.036 0.000 0.986 182 G HN 0.460 nan 8.290 nan 0.000 0.487 183 V N -0.276 119.584 119.914 -0.090 0.000 2.969 183 V HA 0.611 4.731 4.120 -0.000 0.000 0.304 183 V C -1.452 174.497 176.094 -0.241 0.000 1.192 183 V CA -0.861 61.274 62.300 -0.275 0.000 0.962 183 V CB 1.970 33.515 31.823 -0.463 0.000 1.045 183 V HN 0.648 nan 8.190 nan 0.000 0.428 184 I N 7.966 128.323 120.570 -0.355 0.000 2.437 184 I HA 0.472 4.642 4.170 -0.000 0.000 0.279 184 I C -2.586 173.280 176.117 -0.418 0.000 1.028 184 I CA -1.690 59.428 61.300 -0.305 0.000 1.142 184 I CB 1.983 39.821 38.000 -0.271 0.000 1.266 184 I HN 0.456 nan 8.210 nan 0.000 0.461 185 P HA 0.313 nan 4.420 nan 0.000 0.283 185 P C 0.179 177.192 177.300 -0.480 0.000 1.271 185 P CA -0.155 62.712 63.100 -0.388 0.000 0.841 185 P CB 1.332 32.899 31.700 -0.221 0.000 1.122 186 G N 0.833 109.218 108.800 -0.692 0.000 2.588 186 G HA2 0.349 4.309 3.960 -0.000 0.000 0.278 186 G HA3 0.349 4.309 3.960 -0.000 0.000 0.278 186 G C -2.486 172.155 174.900 -0.431 0.000 1.307 186 G CA -1.588 42.836 45.100 -1.127 0.000 1.016 186 G HN 0.330 nan 8.290 nan 0.000 0.503 187 P HA 0.012 nan 4.420 nan 0.000 0.260 187 P C 0.833 178.144 177.300 0.019 0.000 1.172 187 P CA 0.228 63.310 63.100 -0.031 0.000 0.760 187 P CB 0.353 32.104 31.700 0.086 0.000 0.773 188 L N 2.539 123.769 121.223 0.012 0.000 2.633 188 L HA -0.109 4.231 4.340 -0.000 0.000 0.235 188 L C 1.045 177.955 176.870 0.067 0.000 1.163 188 L CA 1.263 56.126 54.840 0.038 0.000 0.859 188 L CB -0.731 41.347 42.059 0.031 0.000 0.973 188 L HN 0.394 nan 8.230 nan 0.000 0.451 189 E N -0.656 119.590 120.200 0.078 0.000 2.476 189 E HA 0.138 4.488 4.350 -0.000 0.000 0.196 189 E C 0.146 176.819 176.600 0.122 0.000 1.029 189 E CA -0.009 56.446 56.400 0.092 0.000 0.896 189 E CB 0.431 30.177 29.700 0.078 0.000 1.012 189 E HN 0.232 nan 8.360 nan 0.000 0.475 190 R N -0.133 120.448 120.500 0.135 0.000 2.778 190 R HA 0.316 4.656 4.340 -0.000 0.000 0.277 190 R C 0.660 177.046 176.300 0.143 0.000 0.977 190 R CA -0.511 55.687 56.100 0.163 0.000 0.950 190 R CB 0.790 31.219 30.300 0.215 0.000 1.165 190 R HN -0.088 nan 8.270 nan 0.000 0.474 191 N N -0.154 118.627 118.700 0.134 0.000 2.080 191 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 191 N C 1.043 176.604 175.510 0.085 0.000 1.036 191 N CA 2.285 55.397 53.050 0.104 0.000 0.846 191 N CB 0.001 38.540 38.487 0.087 0.000 1.015 191 N HN 0.692 nan 8.380 nan 0.000 0.423 192 T N -3.557 111.031 114.554 0.056 0.000 3.139 192 T HA 0.103 4.453 4.350 -0.000 0.000 0.267 192 T C 1.455 176.242 174.700 0.145 0.000 1.164 192 T CA 0.805 62.900 62.100 -0.008 0.000 1.075 192 T CB -0.529 68.219 68.868 -0.199 0.000 0.904 192 T HN 0.268 nan 8.240 nan 0.000 0.540 193 G N 1.147 110.040 108.800 0.156 0.000 2.571 193 G HA2 0.438 4.398 3.960 -0.000 0.000 0.225 193 G HA3 0.438 4.398 3.960 -0.000 0.000 0.225 193 G C 1.767 176.695 174.900 0.047 0.000 1.731 193 G CA 0.121 45.263 45.100 0.070 0.000 0.858 193 G HN 0.466 nan 8.290 nan 0.000 0.611 194 A N 0.630 123.495 122.820 0.075 0.000 1.986 194 A HA 0.079 4.399 4.320 -0.000 0.000 0.220 194 A C 2.569 180.243 177.584 0.151 0.000 1.171 194 A CA 2.400 54.498 52.037 0.101 0.000 0.640 194 A CB -1.178 17.883 19.000 0.101 0.000 0.811 194 A HN 0.694 nan 8.150 nan 0.000 0.451 195 G N -0.398 108.491 108.800 0.150 0.000 2.453 195 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 195 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 195 G C 1.753 176.793 174.900 0.233 0.000 1.201 195 G CA 0.957 46.183 45.100 0.209 0.000 0.784 195 G HN 0.594 nan 8.290 nan 0.000 0.545 196 R N -0.423 120.172 120.500 0.158 0.000 2.083 196 R HA -0.029 4.311 4.340 -0.000 0.000 0.237 196 R C 2.487 178.968 176.300 0.301 0.000 1.137 196 R CA 1.180 57.412 56.100 0.220 0.000 0.951 196 R CB -0.740 29.629 30.300 0.114 0.000 0.851 196 R HN 0.348 nan 8.270 nan 0.000 0.434 197 L N 1.092 122.457 121.223 0.237 0.000 1.963 197 L HA -0.231 4.109 4.340 -0.000 0.000 0.220 197 L C 2.313 179.364 176.870 0.300 0.000 1.076 197 L CA 2.335 57.333 54.840 0.263 0.000 0.772 197 L CB -0.916 41.234 42.059 0.151 0.000 0.892 197 L HN 0.203 nan 8.230 nan 0.000 0.435 198 A N -0.738 122.231 122.820 0.249 0.000 1.978 198 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 198 A C 2.321 179.888 177.584 -0.028 0.000 1.170 198 A CA 1.654 53.844 52.037 0.254 0.000 0.636 198 A CB -1.638 17.615 19.000 0.422 0.000 0.810 198 A HN 0.618 nan 8.150 nan 0.000 0.448 199 G N -0.754 107.852 108.800 -0.323 0.000 2.480 199 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 199 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 199 G C 1.468 176.201 174.900 -0.279 0.000 1.200 199 G CA 1.250 45.771 45.100 -0.965 0.000 0.782 199 G HN 0.570 nan 8.290 nan 0.000 0.554 200 F N 0.864 120.718 119.950 -0.160 0.000 2.091 200 F HA -0.087 4.439 4.527 -0.000 0.000 0.299 200 F C 2.550 178.313 175.800 -0.062 0.000 1.103 200 F CA 2.209 60.134 58.000 -0.125 0.000 1.228 200 F CB -0.166 38.850 39.000 0.026 0.000 0.984 200 F HN 0.159 nan 8.300 nan 0.000 0.477 201 M N 0.520 120.114 119.600 -0.009 0.000 2.279 201 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 201 M C 1.988 178.221 176.300 -0.111 0.000 1.062 201 M CA 1.379 56.615 55.300 -0.107 0.000 1.099 201 M CB -0.379 32.297 32.600 0.128 0.000 1.394 201 M HN 0.080 nan 8.290 nan 0.000 0.426 202 K N 0.446 120.824 120.400 -0.037 0.000 1.985 202 K HA -0.009 4.311 4.320 -0.000 0.000 0.210 202 K C 1.795 178.413 176.600 0.030 0.000 1.047 202 K CA 2.120 58.464 56.287 0.095 0.000 0.932 202 K CB -1.026 31.599 32.500 0.208 0.000 0.716 202 K HN 0.271 nan 8.250 nan 0.000 0.439 203 A N 1.160 123.922 122.820 -0.097 0.000 1.915 203 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 203 A C 2.192 179.578 177.584 -0.330 0.000 1.198 203 A CA 2.647 54.437 52.037 -0.413 0.000 0.647 203 A CB -0.656 17.914 19.000 -0.717 0.000 0.825 203 A HN 0.411 nan 8.150 nan 0.000 0.456 204 M N -0.178 119.178 119.600 -0.408 0.000 2.067 204 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 204 M C 1.968 178.169 176.300 -0.165 0.000 1.069 204 M CA 2.017 57.126 55.300 -0.318 0.000 1.117 204 M CB -1.844 30.530 32.600 -0.377 0.000 1.334 204 M HN 0.693 nan 8.290 nan 0.000 0.407 205 E N 0.282 120.417 120.200 -0.107 0.000 2.204 205 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 205 E C 1.762 178.342 176.600 -0.033 0.000 0.990 205 E CA 1.053 57.426 56.400 -0.046 0.000 0.821 205 E CB -0.429 29.268 29.700 -0.005 0.000 0.750 205 E HN 0.622 nan 8.360 nan 0.000 0.477 206 E N 1.160 121.343 120.200 -0.028 0.000 2.072 206 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 206 E C 2.008 178.581 176.600 -0.046 0.000 0.985 206 E CA 1.025 57.421 56.400 -0.007 0.000 0.801 206 E CB -0.120 29.596 29.700 0.027 0.000 0.750 206 E HN 0.314 nan 8.360 nan 0.000 0.452 207 A N 0.372 123.138 122.820 -0.090 0.000 2.235 207 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 207 A C 1.430 178.953 177.584 -0.101 0.000 1.172 207 A CA 0.380 52.352 52.037 -0.109 0.000 0.786 207 A CB -0.483 18.426 19.000 -0.151 0.000 0.804 207 A HN 0.328 nan 8.150 nan 0.000 0.479 208 M N -2.196 117.357 119.600 -0.078 0.000 2.856 208 M HA -0.190 4.290 4.480 -0.000 0.000 0.189 208 M C -0.770 175.484 176.300 -0.076 0.000 0.612 208 M CA 0.606 55.867 55.300 -0.066 0.000 0.673 208 M CB -1.218 31.346 32.600 -0.060 0.000 2.440 208 M HN 0.360 nan 8.290 nan 0.000 0.437 209 I N 2.716 123.230 120.570 -0.092 0.000 2.337 209 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 209 I C 0.757 176.847 176.117 -0.045 0.000 1.046 209 I CA -0.514 60.741 61.300 -0.076 0.000 1.324 209 I CB 0.636 38.581 38.000 -0.093 0.000 1.409 209 I HN 0.011 nan 8.210 nan 0.000 0.494 210 K N 7.141 127.527 120.400 -0.023 0.000 2.249 210 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 210 K C -0.846 175.769 176.600 0.024 0.000 1.033 210 K CA -0.385 55.894 56.287 -0.014 0.000 0.946 210 K CB 1.330 33.808 32.500 -0.036 0.000 1.005 210 K HN 0.276 nan 8.250 nan 0.000 0.469 211 V N 4.214 124.156 119.914 0.047 0.000 2.326 211 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 211 V C -2.256 173.874 176.094 0.060 0.000 1.015 211 V CA -1.939 60.438 62.300 0.129 0.000 0.823 211 V CB 1.003 32.958 31.823 0.221 0.000 1.009 211 V HN 0.729 nan 8.190 nan 0.000 0.436 212 P HA 0.168 nan 4.420 nan 0.000 0.264 212 P C 0.588 177.846 177.300 -0.070 0.000 1.193 212 P CA -0.064 62.914 63.100 -0.202 0.000 0.763 212 P CB 1.051 32.356 31.700 -0.658 0.000 0.810 213 E N 1.294 121.460 120.200 -0.057 0.000 2.267 213 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 213 E C 1.516 178.126 176.600 0.016 0.000 0.998 213 E CA 1.390 57.791 56.400 0.002 0.000 0.830 213 E CB -0.361 29.337 29.700 -0.004 0.000 0.751 213 E HN 0.482 nan 8.360 nan 0.000 0.491 214 S N -0.981 114.683 115.700 -0.061 0.000 2.515 214 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 214 S C 0.893 175.633 174.600 0.232 0.000 0.987 214 S CA 0.279 58.478 58.200 -0.001 0.000 0.936 214 S CB -0.171 62.950 63.200 -0.131 0.000 0.766 214 S HN 0.324 nan 8.310 nan 0.000 0.528 215 W N 2.187 123.478 121.300 -0.015 0.000 3.127 215 W HA 0.490 5.150 4.660 -0.000 0.000 0.344 215 W C 0.072 176.582 176.519 -0.015 0.000 1.151 215 W CA -1.515 55.821 57.345 -0.015 0.000 1.765 215 W CB -0.084 29.371 29.460 -0.009 0.000 1.085 215 W HN 0.218 nan 8.180 nan 0.000 0.596 216 I N 0.489 121.169 120.570 0.183 0.000 2.382 216 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 216 I C -0.662 175.478 176.117 0.039 0.000 1.002 216 I CA -0.899 60.453 61.300 0.087 0.000 1.135 216 I CB 1.001 39.054 38.000 0.089 0.000 1.288 216 I HN -0.461 nan 8.210 nan 0.000 0.448 217 V N 4.837 124.745 119.914 -0.010 0.000 2.483 217 V HA 0.265 4.385 4.120 -0.000 0.000 0.297 217 V C 0.140 176.189 176.094 -0.075 0.000 1.027 217 V CA -0.631 61.652 62.300 -0.028 0.000 0.855 217 V CB 1.855 33.663 31.823 -0.025 0.000 0.995 217 V HN 0.659 nan 8.190 nan 0.000 0.424 218 Q N 2.490 122.251 119.800 -0.066 0.000 2.300 218 Q HA 0.347 4.687 4.340 -0.000 0.000 0.280 218 Q C 0.421 176.347 176.000 -0.124 0.000 1.033 218 Q CA 0.639 56.383 55.803 -0.098 0.000 0.903 218 Q CB 1.419 30.117 28.738 -0.066 0.000 1.195 218 Q HN 0.995 nan 8.270 nan 0.000 0.386 219 G N 1.415 110.094 108.800 -0.201 0.000 2.601 219 G HA2 0.447 4.407 3.960 -0.000 0.000 0.317 219 G HA3 0.447 4.407 3.960 -0.000 0.000 0.317 219 G C -0.513 174.237 174.900 -0.250 0.000 1.246 219 G CA -0.459 44.503 45.100 -0.230 0.000 1.012 219 G HN 0.687 nan 8.290 nan 0.000 0.494 220 D N -3.024 117.250 120.400 -0.210 0.000 2.636 220 D HA 0.148 4.788 4.640 -0.000 0.000 0.270 220 D C 0.382 176.692 176.300 0.017 0.000 1.430 220 D CA -0.721 53.216 54.000 -0.105 0.000 0.796 220 D CB -0.380 40.423 40.800 0.004 0.000 1.117 220 D HN 0.225 nan 8.370 nan 0.000 0.480 221 F N -0.249 119.659 119.950 -0.071 0.000 2.794 221 F HA -0.218 4.309 4.527 -0.000 0.000 0.335 221 F C 0.216 175.982 175.800 -0.057 0.000 0.653 221 F CA 0.623 58.561 58.000 -0.102 0.000 1.266 221 F CB -1.312 37.596 39.000 -0.154 0.000 1.666 221 F HN 0.087 nan 8.300 nan 0.000 0.314 222 E N 0.679 120.939 120.200 0.101 0.000 2.207 222 E HA 0.298 4.648 4.350 -0.000 0.000 0.270 222 E C -1.634 174.996 176.600 0.050 0.000 0.927 222 E CA -1.696 54.755 56.400 0.086 0.000 0.799 222 E CB 1.487 31.244 29.700 0.095 0.000 1.172 222 E HN -0.229 nan 8.360 nan 0.000 0.404 223 P HA -0.238 nan 4.420 nan 0.000 0.217 223 P C 1.161 178.493 177.300 0.055 0.000 1.158 223 P CA 1.539 64.664 63.100 0.042 0.000 0.887 223 P CB 0.429 32.143 31.700 0.024 0.000 0.792 224 E N -0.135 120.086 120.200 0.035 0.000 2.204 224 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 224 E C 1.866 178.504 176.600 0.063 0.000 0.990 224 E CA 1.520 57.941 56.400 0.035 0.000 0.821 224 E CB -0.447 29.249 29.700 -0.006 0.000 0.750 224 E HN 0.267 nan 8.360 nan 0.000 0.477 225 S N -1.316 114.403 115.700 0.033 0.000 2.436 225 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 225 S C 2.117 176.714 174.600 -0.005 0.000 1.014 225 S CA 0.438 58.642 58.200 0.006 0.000 0.950 225 S CB -0.306 62.874 63.200 -0.034 0.000 0.784 225 S HN 0.331 nan 8.310 nan 0.000 0.504 226 G N 0.754 109.556 108.800 0.003 0.000 2.434 226 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 226 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 226 G C 1.186 176.089 174.900 0.004 0.000 1.202 226 G CA 0.833 45.919 45.100 -0.023 0.000 0.788 226 G HN 0.492 nan 8.290 nan 0.000 0.539 227 Y N 1.396 121.667 120.300 -0.049 0.000 2.014 227 Y HA -0.287 4.263 4.550 -0.000 0.000 0.272 227 Y C 3.215 179.093 175.900 -0.037 0.000 1.164 227 Y CA 2.604 60.680 58.100 -0.041 0.000 1.114 227 Y CB -0.164 38.275 38.460 -0.034 0.000 0.961 227 Y HN 0.086 nan 8.280 nan 0.000 0.489 228 R N -0.065 120.587 120.500 0.254 0.000 2.091 228 R HA -0.202 4.137 4.340 -0.000 0.000 0.238 228 R C 2.512 178.823 176.300 0.018 0.000 1.136 228 R CA 1.498 57.683 56.100 0.141 0.000 0.959 228 R CB -0.880 29.485 30.300 0.109 0.000 0.856 228 R HN 0.517 nan 8.270 nan 0.000 0.437 229 A N 0.277 123.087 122.820 -0.016 0.000 1.858 229 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 229 A C 2.058 179.594 177.584 -0.080 0.000 1.190 229 A CA 1.598 53.604 52.037 -0.052 0.000 0.617 229 A CB -0.509 18.442 19.000 -0.082 0.000 0.827 229 A HN 0.188 nan 8.150 nan 0.000 0.443 230 M N 0.220 119.746 119.600 -0.123 0.000 2.115 230 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 230 M C 2.384 178.591 176.300 -0.155 0.000 1.071 230 M CA 2.385 57.589 55.300 -0.161 0.000 1.100 230 M CB -1.249 31.219 32.600 -0.219 0.000 1.292 230 M HN 0.705 nan 8.290 nan 0.000 0.415 231 Q N -0.808 118.868 119.800 -0.206 0.000 2.217 231 Q HA -0.279 4.061 4.340 -0.000 0.000 0.209 231 Q C 2.009 177.973 176.000 -0.060 0.000 0.988 231 Q CA 2.037 57.745 55.803 -0.158 0.000 0.878 231 Q CB -0.429 28.216 28.738 -0.154 0.000 0.909 231 Q HN 0.695 nan 8.270 nan 0.000 0.424 232 Q N -0.133 119.645 119.800 -0.037 0.000 2.137 232 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 232 Q C 2.132 178.148 176.000 0.026 0.000 0.960 232 Q CA 1.161 56.967 55.803 0.005 0.000 0.847 232 Q CB 0.122 28.867 28.738 0.012 0.000 0.915 232 Q HN 0.539 nan 8.270 nan 0.000 0.448 233 I N 0.332 120.900 120.570 -0.004 0.000 2.333 233 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 233 I C 1.812 177.920 176.117 -0.016 0.000 1.106 233 I CA 0.707 62.014 61.300 0.012 0.000 1.411 233 I CB 0.023 37.965 38.000 -0.097 0.000 1.082 233 I HN 0.131 nan 8.210 nan 0.000 0.420 234 L N -0.173 121.014 121.223 -0.059 0.000 2.622 234 L HA -0.019 4.321 4.340 -0.000 0.000 0.233 234 L C 1.312 178.183 176.870 0.000 0.000 1.156 234 L CA 0.494 55.303 54.840 -0.052 0.000 0.866 234 L CB -0.258 41.749 42.059 -0.087 0.000 0.980 234 L HN 0.119 nan 8.230 nan 0.000 0.448 235 S N -1.243 114.474 115.700 0.028 0.000 2.663 235 S HA 0.159 4.629 4.470 -0.000 0.000 0.243 235 S C 0.463 175.112 174.600 0.082 0.000 1.009 235 S CA -0.420 57.806 58.200 0.044 0.000 0.988 235 S CB 0.234 63.450 63.200 0.027 0.000 0.896 235 S HN 0.258 nan 8.310 nan 0.000 0.502 236 Q N 2.099 121.979 119.800 0.134 0.000 2.354 236 Q HA 0.193 4.533 4.340 -0.000 0.000 0.244 236 Q C -1.535 174.567 176.000 0.171 0.000 0.969 236 Q CA -1.643 54.269 55.803 0.182 0.000 0.885 236 Q CB 0.195 29.138 28.738 0.342 0.000 1.241 236 Q HN 0.113 nan 8.270 nan 0.000 0.461 237 P HA -0.159 nan 4.420 nan 0.000 0.216 237 P C -0.094 177.325 177.300 0.199 0.000 1.153 237 P CA 1.498 64.674 63.100 0.127 0.000 0.848 237 P CB 0.225 31.983 31.700 0.097 0.000 0.787 238 H N 0.217 119.373 119.070 0.144 0.000 2.581 238 H HA 0.368 4.924 4.556 -0.000 0.000 0.308 238 H C 0.449 176.054 175.328 0.462 0.000 1.040 238 H CA -1.064 55.114 56.048 0.218 0.000 1.231 238 H CB 0.721 30.562 29.762 0.131 0.000 1.396 238 H HN -0.023 nan 8.280 nan 0.000 0.467 239 R N 4.683 125.541 120.500 0.596 0.000 2.873 239 R HA 0.577 4.917 4.340 -0.000 0.000 0.264 239 R C -3.121 173.159 176.300 -0.034 0.000 1.026 239 R CA -2.153 54.141 56.100 0.323 0.000 1.002 239 R CB 1.643 31.997 30.300 0.091 0.000 1.174 239 R HN 0.333 nan 8.270 nan 0.000 0.488 240 P HA 0.103 nan 4.420 nan 0.000 0.278 240 P C -0.111 176.999 177.300 -0.318 0.000 1.266 240 P CA -0.432 62.110 63.100 -0.931 0.000 0.807 240 P CB 1.065 31.903 31.700 -1.436 0.000 1.094 241 T N -2.187 112.284 114.554 -0.137 0.000 3.040 241 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 241 T C 0.341 175.045 174.700 0.006 0.000 1.064 241 T CA 0.480 62.617 62.100 0.060 0.000 1.110 241 T CB -0.387 68.631 68.868 0.250 0.000 0.921 241 T HN 0.571 nan 8.240 nan 0.000 0.480 242 A N 0.419 123.151 122.820 -0.147 0.000 2.486 242 A HA 0.709 5.029 4.320 -0.000 0.000 0.300 242 A C -1.423 176.037 177.584 -0.206 0.000 1.048 242 A CA -0.604 51.250 52.037 -0.304 0.000 0.696 242 A CB 2.044 20.627 19.000 -0.694 0.000 1.278 242 A HN 0.221 nan 8.150 nan 0.000 0.405 243 V N 1.655 121.472 119.914 -0.160 0.000 2.656 243 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 243 V C -1.136 174.951 176.094 -0.011 0.000 1.051 243 V CA -0.468 61.762 62.300 -0.115 0.000 0.893 243 V CB 1.698 33.428 31.823 -0.156 0.000 0.999 243 V HN 0.848 nan 8.190 nan 0.000 0.426 244 F N 4.878 124.680 119.950 -0.248 0.000 2.361 244 F HA 0.573 5.100 4.527 -0.000 0.000 0.364 244 F C -0.163 175.481 175.800 -0.260 0.000 1.117 244 F CA -1.470 56.364 58.000 -0.277 0.000 1.071 244 F CB 0.840 39.515 39.000 -0.542 0.000 1.188 244 F HN 0.551 nan 8.300 nan 0.000 0.464 245 C N 6.511 125.546 119.300 -0.442 0.000 2.223 245 C HA 0.478 4.938 4.460 -0.000 0.000 0.324 245 C C 1.742 176.316 174.990 -0.693 0.000 1.196 245 C CA -0.014 58.688 59.018 -0.526 0.000 1.628 245 C CB -0.672 26.939 27.740 -0.214 0.000 2.229 245 C HN 1.080 nan 8.230 nan 0.000 0.486 246 G N 3.813 112.056 108.800 -0.927 0.000 2.621 246 G HA2 0.308 4.268 3.960 -0.000 0.000 0.215 246 G HA3 0.308 4.268 3.960 -0.000 0.000 0.215 246 G C 0.670 175.463 174.900 -0.178 0.000 1.127 246 G CA 0.842 45.556 45.100 -0.643 0.000 0.747 246 G HN 1.200 nan 8.290 nan 0.000 0.561 247 G N -1.194 107.566 108.800 -0.068 0.000 2.768 247 G HA2 0.411 4.371 3.960 -0.000 0.000 0.297 247 G HA3 0.411 4.371 3.960 -0.000 0.000 0.297 247 G C -0.215 174.742 174.900 0.095 0.000 1.430 247 G CA -0.305 44.864 45.100 0.116 0.000 1.030 247 G HN -0.092 nan 8.290 nan 0.000 0.553 248 D N 1.090 121.561 120.400 0.120 0.000 2.104 248 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 248 D C 2.592 179.061 176.300 0.282 0.000 0.994 248 D CA 0.783 54.880 54.000 0.162 0.000 0.830 248 D CB 0.234 41.079 40.800 0.074 0.000 0.959 248 D HN 0.357 nan 8.370 nan 0.000 0.452 249 I N 0.361 121.058 120.570 0.212 0.000 2.226 249 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 249 I C 2.407 178.592 176.117 0.114 0.000 1.100 249 I CA 0.950 62.359 61.300 0.181 0.000 1.374 249 I CB -0.770 37.304 38.000 0.123 0.000 1.057 249 I HN 0.128 nan 8.210 nan 0.000 0.413 250 M N 0.328 119.979 119.600 0.085 0.000 2.132 250 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 250 M C 2.497 178.811 176.300 0.024 0.000 1.065 250 M CA 1.863 57.175 55.300 0.020 0.000 1.122 250 M CB -0.295 32.267 32.600 -0.064 0.000 1.365 250 M HN 0.255 nan 8.290 nan 0.000 0.411 251 A N 0.325 123.182 122.820 0.062 0.000 1.917 251 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 251 A C 2.156 179.802 177.584 0.102 0.000 1.182 251 A CA 2.062 54.150 52.037 0.084 0.000 0.633 251 A CB -0.834 18.259 19.000 0.154 0.000 0.819 251 A HN 0.629 nan 8.150 nan 0.000 0.448 252 M N -0.285 119.389 119.600 0.123 0.000 2.108 252 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 252 M C 1.937 178.195 176.300 -0.069 0.000 1.066 252 M CA 2.080 57.304 55.300 -0.128 0.000 1.107 252 M CB -0.432 31.949 32.600 -0.365 0.000 1.356 252 M HN 0.371 nan 8.290 nan 0.000 0.406 253 G N -0.941 107.858 108.800 -0.002 0.000 2.598 253 G HA2 0.078 4.038 3.960 -0.000 0.000 0.215 253 G HA3 0.078 4.038 3.960 -0.000 0.000 0.215 253 G C 1.337 176.253 174.900 0.026 0.000 1.131 253 G CA 0.690 45.831 45.100 0.068 0.000 0.785 253 G HN 0.631 nan 8.290 nan 0.000 0.539 254 A N 0.268 123.071 122.820 -0.029 0.000 1.935 254 A HA 0.280 4.599 4.320 -0.000 0.000 0.214 254 A C 2.206 179.730 177.584 -0.099 0.000 1.178 254 A CA 0.671 52.653 52.037 -0.091 0.000 0.640 254 A CB -0.191 18.764 19.000 -0.076 0.000 0.825 254 A HN 0.249 nan 8.150 nan 0.000 0.447 255 L N -0.468 120.727 121.223 -0.047 0.000 2.017 255 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 255 L C 2.741 179.581 176.870 -0.051 0.000 1.073 255 L CA 1.401 56.219 54.840 -0.037 0.000 0.745 255 L CB -1.583 40.469 42.059 -0.012 0.000 0.894 255 L HN 0.563 nan 8.230 nan 0.000 0.432 256 C N -0.714 118.575 119.300 -0.020 0.000 2.385 256 C HA -0.285 4.175 4.460 -0.000 0.000 0.275 256 C C 3.007 177.985 174.990 -0.021 0.000 1.207 256 C CA 0.977 60.033 59.018 0.063 0.000 1.760 256 C CB -1.098 26.785 27.740 0.237 0.000 2.051 256 C HN 0.617 nan 8.230 nan 0.000 0.467 257 A N 0.152 122.740 122.820 -0.387 0.000 1.858 257 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 257 A C 2.449 179.861 177.584 -0.286 0.000 1.190 257 A CA 2.647 54.239 52.037 -0.743 0.000 0.617 257 A CB -1.418 16.961 19.000 -1.035 0.000 0.827 257 A HN 0.850 nan 8.150 nan 0.000 0.443 258 A N 0.282 122.979 122.820 -0.204 0.000 1.863 258 A HA -0.366 3.954 4.320 -0.000 0.000 0.218 258 A C 2.002 179.545 177.584 -0.069 0.000 1.233 258 A CA 2.509 54.476 52.037 -0.115 0.000 0.655 258 A CB -1.135 17.813 19.000 -0.086 0.000 0.839 258 A HN 0.653 nan 8.150 nan 0.000 0.454 259 D N -0.420 119.953 120.400 -0.046 0.000 2.127 259 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 259 D C 1.748 178.045 176.300 -0.004 0.000 1.000 259 D CA 1.921 55.912 54.000 -0.014 0.000 0.839 259 D CB -0.419 40.380 40.800 -0.001 0.000 0.955 259 D HN 0.678 nan 8.370 nan 0.000 0.446 260 E N -0.627 119.577 120.200 0.007 0.000 2.331 260 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 260 E C 1.886 178.495 176.600 0.016 0.000 1.008 260 E CA 0.478 56.900 56.400 0.037 0.000 0.843 260 E CB -0.063 29.707 29.700 0.118 0.000 0.761 260 E HN 0.485 nan 8.360 nan 0.000 0.507 261 M N -0.845 118.744 119.600 -0.020 0.000 2.383 261 M HA 0.139 4.619 4.480 -0.000 0.000 0.247 261 M C 1.181 177.474 176.300 -0.013 0.000 1.117 261 M CA 0.431 55.719 55.300 -0.020 0.000 0.995 261 M CB 1.120 33.689 32.600 -0.051 0.000 1.480 261 M HN 0.310 nan 8.290 nan 0.000 0.485 262 G N 0.808 109.603 108.800 -0.009 0.000 2.358 262 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.224 262 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.224 262 G C -0.014 174.882 174.900 -0.008 0.000 1.073 262 G CA -0.484 44.613 45.100 -0.004 0.000 0.635 262 G HN 0.266 nan 8.290 nan 0.000 0.509 263 L N 1.973 123.187 121.223 -0.016 0.000 2.490 263 L HA 0.439 4.779 4.340 -0.000 0.000 0.274 263 L C 1.154 178.016 176.870 -0.014 0.000 1.201 263 L CA 0.109 54.939 54.840 -0.016 0.000 0.869 263 L CB 0.295 42.337 42.059 -0.029 0.000 1.123 263 L HN 0.237 nan 8.230 nan 0.000 0.484 264 R N 1.749 122.245 120.500 -0.006 0.000 2.457 264 R HA 0.652 4.992 4.340 -0.000 0.000 0.284 264 R C -1.100 175.201 176.300 0.001 0.000 1.024 264 R CA -0.626 55.474 56.100 0.000 0.000 1.025 264 R CB 1.638 31.942 30.300 0.006 0.000 1.063 264 R HN 0.358 nan 8.270 nan 0.000 0.493 265 V N 4.720 124.638 119.914 0.006 0.000 2.577 265 V HA 0.295 4.415 4.120 -0.000 0.000 0.303 265 V C -1.709 174.398 176.094 0.022 0.000 1.042 265 V CA -1.204 61.102 62.300 0.010 0.000 0.872 265 V CB 2.306 34.133 31.823 0.007 0.000 0.998 265 V HN 0.693 nan 8.190 nan 0.000 0.423 266 P HA 0.123 nan 4.420 nan 0.000 0.262 266 P C 0.565 177.886 177.300 0.036 0.000 1.304 266 P CA 0.015 63.133 63.100 0.031 0.000 0.859 266 P CB 0.733 32.460 31.700 0.046 0.000 1.310 267 Q N 0.132 119.949 119.800 0.027 0.000 2.135 267 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 267 Q C 1.632 177.648 176.000 0.026 0.000 0.981 267 Q CA 1.697 57.516 55.803 0.026 0.000 0.856 267 Q CB -0.414 28.335 28.738 0.019 0.000 0.902 267 Q HN 0.294 nan 8.270 nan 0.000 0.425 268 D N -0.900 119.511 120.400 0.017 0.000 2.338 268 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 268 D C 0.022 176.328 176.300 0.010 0.000 0.967 268 D CA 0.696 54.703 54.000 0.012 0.000 0.896 268 D CB 0.927 41.727 40.800 0.000 0.000 1.028 268 D HN 0.098 nan 8.370 nan 0.000 0.493 269 V N -1.119 118.795 119.914 -0.001 0.000 3.012 269 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 269 V C -0.268 175.812 176.094 -0.023 0.000 1.166 269 V CA -0.994 61.291 62.300 -0.024 0.000 0.974 269 V CB 2.099 33.883 31.823 -0.065 0.000 1.040 269 V HN -0.230 nan 8.190 nan 0.000 0.428 270 S N 2.368 118.033 115.700 -0.058 0.000 2.608 270 S HA 0.906 5.376 4.470 -0.000 0.000 0.291 270 S C -0.911 173.637 174.600 -0.087 0.000 1.146 270 S CA -0.481 57.675 58.200 -0.073 0.000 1.043 270 S CB 1.414 64.507 63.200 -0.179 0.000 1.037 270 S HN 0.755 nan 8.310 nan 0.000 0.520 271 L N 3.143 124.347 121.223 -0.032 0.000 2.470 271 L HA 0.680 5.019 4.340 -0.000 0.000 0.268 271 L C -1.387 175.504 176.870 0.036 0.000 0.964 271 L CA -0.412 54.422 54.840 -0.009 0.000 0.839 271 L CB 1.685 43.743 42.059 -0.001 0.000 1.276 271 L HN 0.666 nan 8.230 nan 0.000 0.403 272 I N 3.735 124.352 120.570 0.079 0.000 2.406 272 I HA 0.834 5.004 4.170 -0.000 0.000 0.290 272 I C 0.271 176.508 176.117 0.200 0.000 0.999 272 I CA 0.191 61.555 61.300 0.107 0.000 1.124 272 I CB 1.644 39.707 38.000 0.106 0.000 1.289 272 I HN 0.632 nan 8.210 nan 0.000 0.441 273 G N 5.116 113.993 108.800 0.129 0.000 2.849 273 G HA2 0.446 4.406 3.960 -0.000 0.000 0.174 273 G HA3 0.446 4.406 3.960 -0.000 0.000 0.174 273 G C -1.797 173.269 174.900 0.277 0.000 1.370 273 G CA -0.167 45.024 45.100 0.151 0.000 1.040 273 G HN 0.531 nan 8.290 nan 0.000 0.582 274 Y N -1.008 119.339 120.300 0.078 0.000 2.409 274 Y HA 0.405 4.955 4.550 -0.000 0.000 0.321 274 Y C -0.369 175.541 175.900 0.016 0.000 1.209 274 Y CA -0.678 57.478 58.100 0.094 0.000 1.086 274 Y CB 1.793 40.349 38.460 0.161 0.000 1.320 274 Y HN 0.653 nan 8.280 nan 0.000 0.440 275 D N 1.450 122.128 120.400 0.463 0.000 1.599 275 D HA -0.188 4.452 4.640 -0.000 0.000 0.253 275 D C -0.391 175.972 176.300 0.105 0.000 0.761 275 D CA 1.207 55.367 54.000 0.266 0.000 1.181 275 D CB -0.895 39.994 40.800 0.148 0.000 1.455 275 D HN 0.542 nan 8.370 nan 0.000 0.777 276 N N 0.706 119.441 118.700 0.059 0.000 2.725 276 N HA -0.151 4.589 4.740 -0.000 0.000 0.256 276 N C -0.637 174.890 175.510 0.028 0.000 1.087 276 N CA 0.821 53.884 53.050 0.022 0.000 0.690 276 N CB -1.375 37.191 38.487 0.131 0.000 0.891 276 N HN 0.289 nan 8.380 nan 0.000 0.553 277 V N 1.723 121.638 119.914 0.002 0.000 3.484 277 V HA -0.025 4.095 4.120 -0.000 0.000 0.304 277 V C 2.183 178.293 176.094 0.028 0.000 1.116 277 V CA 0.516 62.837 62.300 0.035 0.000 1.187 277 V CB 0.584 32.447 31.823 0.067 0.000 1.062 277 V HN 0.558 nan 8.190 nan 0.000 0.489 278 R N 1.658 122.193 120.500 0.059 0.000 2.152 278 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 278 R C 1.217 177.589 176.300 0.121 0.000 1.117 278 R CA 1.898 58.044 56.100 0.076 0.000 0.981 278 R CB -0.171 30.168 30.300 0.065 0.000 0.870 278 R HN 0.940 nan 8.270 nan 0.000 0.451 279 N N -1.684 117.101 118.700 0.142 0.000 2.235 279 N HA 0.132 4.872 4.740 -0.000 0.000 0.231 279 N C 0.947 176.591 175.510 0.224 0.000 1.177 279 N CA 0.137 53.346 53.050 0.267 0.000 0.874 279 N CB 0.836 39.465 38.487 0.236 0.000 1.097 279 N HN -0.042 nan 8.380 nan 0.000 0.518 280 A N 1.802 124.484 122.820 -0.230 0.000 1.969 280 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 280 A C 2.266 179.595 177.584 -0.424 0.000 1.169 280 A CA 0.618 52.046 52.037 -1.015 0.000 0.635 280 A CB -0.463 18.054 19.000 -0.806 0.000 0.810 280 A HN 0.223 nan 8.150 nan 0.000 0.445 281 R N -1.200 119.176 120.500 -0.205 0.000 2.200 281 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 281 R C 0.476 176.572 176.300 -0.340 0.000 1.127 281 R CA 1.360 57.287 56.100 -0.288 0.000 0.989 281 R CB -0.288 29.765 30.300 -0.412 0.000 0.869 281 R HN 0.702 nan 8.270 nan 0.000 0.459 282 Y N -1.562 118.792 120.300 0.090 0.000 2.458 282 Y HA 0.162 4.712 4.550 -0.000 0.000 0.256 282 Y C 0.308 176.395 175.900 0.312 0.000 1.159 282 Y CA -0.751 57.451 58.100 0.170 0.000 1.261 282 Y CB 0.189 38.731 38.460 0.137 0.000 1.119 282 Y HN -0.200 nan 8.280 nan 0.000 0.524 283 F N 0.474 120.489 119.950 0.109 0.000 2.480 283 F HA 0.232 4.759 4.527 -0.000 0.000 0.319 283 F C 0.929 176.760 175.800 0.051 0.000 1.230 283 F CA -0.569 57.477 58.000 0.075 0.000 1.285 283 F CB 0.352 39.381 39.000 0.047 0.000 1.208 283 F HN -0.353 nan 8.300 nan 0.000 0.579 284 T N 4.041 118.719 114.554 0.208 0.000 2.833 284 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 284 T C -2.335 172.422 174.700 0.095 0.000 1.015 284 T CA -1.102 61.069 62.100 0.119 0.000 0.963 284 T CB 1.153 70.066 68.868 0.074 0.000 0.955 284 T HN 0.264 nan 8.240 nan 0.000 0.449 285 P HA 0.509 nan 4.420 nan 0.000 0.279 285 P C -0.682 176.680 177.300 0.103 0.000 1.276 285 P CA -0.687 62.461 63.100 0.080 0.000 0.801 285 P CB 0.601 32.332 31.700 0.051 0.000 1.127 286 A N 1.307 124.159 122.820 0.054 0.000 2.563 286 A HA 0.037 4.357 4.320 -0.000 0.000 0.256 286 A C 0.367 177.947 177.584 -0.006 0.000 1.056 286 A CA -0.081 51.960 52.037 0.006 0.000 0.775 286 A CB -1.077 17.885 19.000 -0.063 0.000 0.973 286 A HN 0.548 nan 8.150 nan 0.000 0.516 287 L N 3.783 124.980 121.223 -0.044 0.000 2.513 287 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 287 L C 0.676 177.485 176.870 -0.101 0.000 1.187 287 L CA 1.122 55.916 54.840 -0.077 0.000 0.895 287 L CB 0.193 42.113 42.059 -0.231 0.000 1.147 287 L HN 0.675 nan 8.230 nan 0.000 0.483 288 T N 4.562 119.080 114.554 -0.060 0.000 2.817 288 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 288 T C 0.050 174.683 174.700 -0.112 0.000 0.964 288 T CA -0.098 61.945 62.100 -0.096 0.000 1.085 288 T CB 0.737 69.570 68.868 -0.059 0.000 0.921 288 T HN 0.825 nan 8.240 nan 0.000 0.502 289 T N 2.376 116.836 114.554 -0.157 0.000 2.739 289 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 289 T C -1.456 173.116 174.700 -0.214 0.000 1.389 289 T CA -0.688 61.328 62.100 -0.141 0.000 1.001 289 T CB 0.862 69.673 68.868 -0.096 0.000 1.436 289 T HN 0.287 nan 8.240 nan 0.000 0.500 290 I N 3.573 123.952 120.570 -0.318 0.000 2.331 290 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 290 I C 0.323 176.261 176.117 -0.299 0.000 0.998 290 I CA -0.475 60.534 61.300 -0.485 0.000 1.267 290 I CB 0.995 38.333 38.000 -1.103 0.000 1.386 290 I HN 0.661 nan 8.210 nan 0.000 0.476 291 H N 6.956 125.906 119.070 -0.201 0.000 2.473 291 H HA 0.320 4.876 4.556 -0.000 0.000 0.327 291 H C -0.956 174.400 175.328 0.047 0.000 1.105 291 H CA -0.561 55.456 56.048 -0.051 0.000 1.280 291 H CB 1.559 31.293 29.762 -0.046 0.000 1.450 291 H HN 0.544 nan 8.280 nan 0.000 0.492 292 Q N 5.753 125.251 119.800 -0.504 0.000 2.290 292 Q HA 0.352 4.692 4.340 -0.000 0.000 0.259 292 Q C -2.622 172.956 176.000 -0.705 0.000 0.941 292 Q CA -2.153 53.473 55.803 -0.294 0.000 0.912 292 Q CB 1.569 30.340 28.738 0.056 0.000 1.244 292 Q HN 0.458 nan 8.270 nan 0.000 0.441 293 P HA 0.120 nan 4.420 nan 0.000 0.273 293 P C -0.823 176.431 177.300 -0.076 0.000 1.319 293 P CA 0.057 63.154 63.100 -0.005 0.000 0.885 293 P CB 0.863 32.638 31.700 0.125 0.000 1.015 294 K N 1.496 121.826 120.400 -0.116 0.000 2.099 294 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 294 K C 1.257 177.808 176.600 -0.082 0.000 1.047 294 K CA 1.000 57.208 56.287 -0.131 0.000 0.963 294 K CB -0.111 32.278 32.500 -0.186 0.000 0.759 294 K HN 0.220 nan 8.250 nan 0.000 0.451 295 D N 0.453 120.832 120.400 -0.035 0.000 2.123 295 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 295 D C 1.915 178.206 176.300 -0.015 0.000 0.992 295 D CA 1.519 55.505 54.000 -0.023 0.000 0.833 295 D CB -0.257 40.545 40.800 0.004 0.000 0.954 295 D HN 0.122 nan 8.370 nan 0.000 0.455 296 S N -0.617 115.086 115.700 0.005 0.000 2.489 296 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 296 S C 1.926 176.523 174.600 -0.004 0.000 0.995 296 S CA 0.113 58.320 58.200 0.011 0.000 0.934 296 S CB -0.126 63.094 63.200 0.033 0.000 0.771 296 S HN 0.266 nan 8.310 nan 0.000 0.522 297 L N 0.837 122.045 121.223 -0.026 0.000 2.044 297 L HA 0.165 4.505 4.340 -0.000 0.000 0.205 297 L C 2.619 179.468 176.870 -0.035 0.000 1.075 297 L CA 1.345 56.163 54.840 -0.037 0.000 0.747 297 L CB -1.020 41.001 42.059 -0.064 0.000 0.903 297 L HN 0.508 nan 8.230 nan 0.000 0.435 298 G N -0.268 108.506 108.800 -0.044 0.000 2.453 298 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.215 298 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.215 298 G C 1.340 176.246 174.900 0.011 0.000 1.201 298 G CA 0.867 45.947 45.100 -0.033 0.000 0.784 298 G HN 0.605 nan 8.290 nan 0.000 0.545 299 E N -0.200 120.008 120.200 0.013 0.000 2.110 299 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 299 E C 2.216 178.862 176.600 0.077 0.000 0.988 299 E CA 1.650 58.085 56.400 0.059 0.000 0.804 299 E CB -0.664 29.058 29.700 0.037 0.000 0.745 299 E HN 0.285 nan 8.360 nan 0.000 0.458 300 T N 0.170 114.744 114.554 0.033 0.000 2.929 300 T HA -0.021 4.329 4.350 -0.000 0.000 0.271 300 T C 1.642 176.345 174.700 0.004 0.000 1.085 300 T CA 1.054 63.162 62.100 0.015 0.000 1.125 300 T CB -0.144 68.722 68.868 -0.004 0.000 0.874 300 T HN 0.428 nan 8.240 nan 0.000 0.494 301 A N 0.655 123.486 122.820 0.018 0.000 1.855 301 A HA 0.116 4.436 4.320 -0.000 0.000 0.213 301 A C 1.904 179.502 177.584 0.024 0.000 1.195 301 A CA 0.793 52.832 52.037 0.003 0.000 0.610 301 A CB -0.865 18.136 19.000 0.000 0.000 0.837 301 A HN 0.456 nan 8.150 nan 0.000 0.444 302 F N 1.889 121.787 119.950 -0.087 0.000 2.026 302 F HA -0.244 4.283 4.527 -0.000 0.000 0.296 302 F C 2.019 177.744 175.800 -0.125 0.000 1.133 302 F CA 2.286 60.218 58.000 -0.114 0.000 1.188 302 F CB -0.466 38.471 39.000 -0.105 0.000 0.968 302 F HN 0.211 nan 8.300 nan 0.000 0.476 303 N N 0.257 118.955 118.700 -0.004 0.000 2.137 303 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 303 N C 2.041 177.435 175.510 -0.193 0.000 1.017 303 N CA 1.751 54.717 53.050 -0.141 0.000 0.859 303 N CB -0.616 37.880 38.487 0.016 0.000 1.002 303 N HN 0.420 nan 8.380 nan 0.000 0.428 304 M N -0.325 119.197 119.600 -0.129 0.000 2.296 304 M HA -0.091 4.388 4.480 -0.000 0.000 0.265 304 M C 1.664 177.863 176.300 -0.169 0.000 1.064 304 M CA 0.916 56.141 55.300 -0.124 0.000 1.109 304 M CB 0.127 32.675 32.600 -0.087 0.000 1.396 304 M HN 0.102 nan 8.290 nan 0.000 0.430 305 L N -0.058 121.025 121.223 -0.233 0.000 2.084 305 L HA -0.047 4.293 4.340 -0.000 0.000 0.202 305 L C 1.984 178.650 176.870 -0.340 0.000 1.074 305 L CA 1.328 56.018 54.840 -0.251 0.000 0.757 305 L CB -0.823 41.093 42.059 -0.239 0.000 0.918 305 L HN 0.212 nan 8.230 nan 0.000 0.444 306 L N 0.142 121.010 121.223 -0.592 0.000 2.197 306 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 306 L C 2.059 178.738 176.870 -0.318 0.000 1.095 306 L CA 2.127 56.596 54.840 -0.618 0.000 0.764 306 L CB -0.665 40.836 42.059 -0.930 0.000 0.897 306 L HN 0.530 nan 8.230 nan 0.000 0.436 307 D N -0.970 119.282 120.400 -0.246 0.000 2.077 307 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 307 D C 2.169 178.403 176.300 -0.111 0.000 0.986 307 D CA 1.054 54.965 54.000 -0.148 0.000 0.829 307 D CB -0.036 40.691 40.800 -0.122 0.000 0.983 307 D HN 0.058 nan 8.370 nan 0.000 0.453 308 R N 0.194 120.628 120.500 -0.110 0.000 2.117 308 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 308 R C 2.479 178.743 176.300 -0.060 0.000 1.143 308 R CA 0.563 56.618 56.100 -0.073 0.000 0.968 308 R CB -0.907 29.349 30.300 -0.073 0.000 0.863 308 R HN 0.419 nan 8.270 nan 0.000 0.444 309 I N -0.439 120.079 120.570 -0.087 0.000 2.146 309 I HA -0.253 3.917 4.170 -0.000 0.000 0.231 309 I C 2.469 178.559 176.117 -0.044 0.000 1.063 309 I CA 1.324 62.591 61.300 -0.056 0.000 1.340 309 I CB -0.635 37.323 38.000 -0.070 0.000 1.100 309 I HN 0.005 nan 8.210 nan 0.000 0.403 310 V N 1.169 121.043 119.914 -0.066 0.000 2.214 310 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 310 V C 1.753 177.827 176.094 -0.034 0.000 1.045 310 V CA 2.243 64.515 62.300 -0.046 0.000 0.993 310 V CB -1.061 30.734 31.823 -0.047 0.000 0.633 310 V HN 0.487 nan 8.190 nan 0.000 0.449 311 N N 0.328 119.002 118.700 -0.042 0.000 2.626 311 N HA -0.070 4.670 4.740 -0.000 0.000 0.193 311 N C 1.016 176.513 175.510 -0.022 0.000 1.213 311 N CA 0.873 53.905 53.050 -0.029 0.000 0.914 311 N CB -0.645 37.822 38.487 -0.034 0.000 0.994 311 N HN 0.681 nan 8.380 nan 0.000 0.447 312 K N 0.452 120.839 120.400 -0.022 0.000 2.914 312 K HA -0.264 4.056 4.320 -0.000 0.000 0.253 312 K C 0.304 176.897 176.600 -0.011 0.000 0.986 312 K CA 0.364 56.645 56.287 -0.010 0.000 0.730 312 K CB -0.809 31.693 32.500 0.004 0.000 1.228 312 K HN 0.456 nan 8.250 nan 0.000 0.483 313 R N 0.641 121.127 120.500 -0.023 0.000 2.802 313 R HA -0.114 4.226 4.340 -0.000 0.000 0.264 313 R C 0.755 177.046 176.300 -0.016 0.000 0.996 313 R CA 0.844 56.931 56.100 -0.022 0.000 1.123 313 R CB 0.446 30.725 30.300 -0.035 0.000 0.996 313 R HN 0.083 nan 8.270 nan 0.000 0.444 314 E N 1.171 121.364 120.200 -0.011 0.000 2.568 314 E HA 0.050 4.400 4.350 -0.000 0.000 0.220 314 E C -0.685 175.911 176.600 -0.006 0.000 0.869 314 E CA 0.254 56.653 56.400 -0.003 0.000 1.268 314 E CB 0.664 30.368 29.700 0.008 0.000 1.252 314 E HN 0.626 nan 8.360 nan 0.000 0.606 315 E N 2.441 122.633 120.200 -0.013 0.000 2.152 315 E HA 0.229 4.579 4.350 -0.000 0.000 0.285 315 E C -2.485 174.097 176.600 -0.030 0.000 1.043 315 E CA -1.939 54.452 56.400 -0.016 0.000 0.839 315 E CB 0.740 30.432 29.700 -0.014 0.000 1.069 315 E HN -0.168 nan 8.360 nan 0.000 0.399 316 P HA -0.139 nan 4.420 nan 0.000 0.261 316 P C -0.751 176.513 177.300 -0.061 0.000 1.173 316 P CA 0.614 63.677 63.100 -0.061 0.000 0.760 316 P CB 0.430 32.089 31.700 -0.068 0.000 0.783 317 Q N 1.339 121.095 119.800 -0.073 0.000 2.378 317 Q HA 0.705 5.045 4.340 -0.000 0.000 0.276 317 Q C -0.886 175.066 176.000 -0.079 0.000 1.083 317 Q CA -0.753 55.010 55.803 -0.066 0.000 0.856 317 Q CB 1.830 30.530 28.738 -0.062 0.000 1.383 317 Q HN 0.429 nan 8.270 nan 0.000 0.458 318 S N 1.477 117.138 115.700 -0.066 0.000 2.652 318 S HA 0.500 4.970 4.470 -0.000 0.000 0.273 318 S C -1.477 173.092 174.600 -0.053 0.000 1.172 318 S CA -0.652 57.507 58.200 -0.069 0.000 1.009 318 S CB 0.396 63.553 63.200 -0.072 0.000 1.094 318 S HN 0.542 nan 8.310 nan 0.000 0.471 319 I N 3.330 123.868 120.570 -0.054 0.000 2.404 319 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 319 I C 0.287 176.368 176.117 -0.060 0.000 0.992 319 I CA -0.646 60.628 61.300 -0.044 0.000 1.149 319 I CB 1.899 39.877 38.000 -0.037 0.000 1.315 319 I HN 0.649 nan 8.210 nan 0.000 0.446 320 E N 3.903 124.062 120.200 -0.068 0.000 2.319 320 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 320 E C -1.113 175.360 176.600 -0.212 0.000 1.050 320 E CA -0.568 55.741 56.400 -0.153 0.000 0.878 320 E CB 2.731 32.326 29.700 -0.176 0.000 1.066 320 E HN 0.249 nan 8.360 nan 0.000 0.406 321 V N 2.275 121.999 119.914 -0.316 0.000 3.001 321 V HA 0.273 4.393 4.120 -0.000 0.000 0.314 321 V C -1.315 174.515 176.094 -0.440 0.000 1.099 321 V CA -0.622 61.541 62.300 -0.230 0.000 0.989 321 V CB 2.026 33.797 31.823 -0.086 0.000 1.040 321 V HN 0.662 nan 8.190 nan 0.000 0.434 322 H N 4.471 123.587 119.070 0.076 0.000 2.708 322 H HA 0.405 4.961 4.556 -0.000 0.000 0.320 322 H C -2.546 172.854 175.328 0.119 0.000 0.991 322 H CA -1.672 54.430 56.048 0.090 0.000 1.243 322 H CB 1.834 31.637 29.762 0.069 0.000 1.446 322 H HN 0.485 nan 8.280 nan 0.000 0.502 323 P HA 0.113 nan 4.420 nan 0.000 0.271 323 P C -0.187 177.206 177.300 0.154 0.000 1.216 323 P CA -0.244 62.978 63.100 0.203 0.000 0.776 323 P CB 1.281 33.110 31.700 0.215 0.000 0.881 324 R N 2.517 123.094 120.500 0.128 0.000 2.673 324 R HA 0.525 4.865 4.340 -0.000 0.000 0.281 324 R C -0.686 175.582 176.300 -0.052 0.000 0.991 324 R CA -1.185 54.935 56.100 0.034 0.000 0.896 324 R CB 1.084 31.399 30.300 0.025 0.000 1.201 324 R HN 0.285 nan 8.270 nan 0.000 0.457 325 L N 4.134 125.290 121.223 -0.111 0.000 2.456 325 L HA 0.300 4.639 4.340 -0.000 0.000 0.272 325 L C -0.690 176.065 176.870 -0.191 0.000 1.189 325 L CA 0.390 55.108 54.840 -0.203 0.000 0.846 325 L CB 0.362 42.276 42.059 -0.241 0.000 1.111 325 L HN 0.764 nan 8.230 nan 0.000 0.475 326 I N 5.131 125.566 120.570 -0.225 0.000 2.476 326 I HA 0.220 4.390 4.170 -0.000 0.000 0.281 326 I C -0.167 175.820 176.117 -0.215 0.000 1.040 326 I CA -0.547 60.644 61.300 -0.183 0.000 1.094 326 I CB 1.754 39.672 38.000 -0.137 0.000 1.219 326 I HN 0.593 nan 8.210 nan 0.000 0.450 327 E N 5.370 125.453 120.200 -0.196 0.000 2.217 327 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 327 E C 0.027 176.577 176.600 -0.083 0.000 1.068 327 E CA 0.062 56.371 56.400 -0.152 0.000 0.882 327 E CB 1.580 31.247 29.700 -0.056 0.000 1.039 327 E HN 0.431 nan 8.360 nan 0.000 0.418 328 R N 2.179 122.638 120.500 -0.069 0.000 2.328 328 R HA 0.368 4.708 4.340 -0.000 0.000 0.114 328 R C 0.205 176.499 176.300 -0.010 0.000 1.543 328 R CA -0.147 55.921 56.100 -0.054 0.000 1.352 328 R CB 0.676 30.928 30.300 -0.081 0.000 1.142 328 R HN 0.240 nan 8.270 nan 0.000 0.443 329 R N -0.224 120.275 120.500 -0.003 0.000 2.698 329 R HA 0.217 4.557 4.340 -0.000 0.000 0.422 329 R C -0.381 175.939 176.300 0.034 0.000 1.073 329 R CA 0.253 56.365 56.100 0.020 0.000 1.054 329 R CB 1.174 31.480 30.300 0.010 0.000 1.373 329 R HN 0.463 nan 8.270 nan 0.000 0.593 330 S N -1.909 113.816 115.700 0.043 0.000 2.701 330 S HA 0.240 4.710 4.470 -0.000 0.000 0.242 330 S C 0.218 174.851 174.600 0.055 0.000 1.025 330 S CA -0.343 57.885 58.200 0.047 0.000 1.016 330 S CB 0.871 64.099 63.200 0.046 0.000 0.977 330 S HN -0.053 nan 8.310 nan 0.000 0.546 331 V N 1.529 121.494 119.914 0.086 0.000 2.709 331 V HA 0.884 5.004 4.120 -0.000 0.000 0.308 331 V C -0.217 175.943 176.094 0.111 0.000 1.062 331 V CA -0.410 61.954 62.300 0.107 0.000 0.901 331 V CB 1.539 33.493 31.823 0.219 0.000 1.003 331 V HN 0.566 nan 8.190 nan 0.000 0.425 332 A N 2.722 125.621 122.820 0.131 0.000 2.423 332 A HA 0.745 5.065 4.320 -0.000 0.000 0.304 332 A C -0.656 177.029 177.584 0.168 0.000 1.104 332 A CA -0.770 51.338 52.037 0.118 0.000 0.757 332 A CB 0.967 20.025 19.000 0.096 0.000 1.313 332 A HN 0.764 nan 8.150 nan 0.000 0.423 333 D N 0.455 120.886 120.400 0.052 0.000 2.400 333 D HA 0.364 5.004 4.640 -0.000 0.000 0.238 333 D C 0.529 176.744 176.300 -0.141 0.000 1.157 333 D CA 0.990 54.973 54.000 -0.029 0.000 0.889 333 D CB 1.063 41.836 40.800 -0.045 0.000 1.199 333 D HN 0.678 nan 8.370 nan 0.000 0.436 334 G N 0.520 109.068 108.800 -0.420 0.000 2.552 334 G HA2 0.363 4.323 3.960 -0.000 0.000 0.324 334 G HA3 0.363 4.323 3.960 -0.000 0.000 0.324 334 G C -1.883 172.853 174.900 -0.274 0.000 1.217 334 G CA -1.126 43.565 45.100 -0.682 0.000 0.989 334 G HN 0.149 nan 8.290 nan 0.000 0.490 335 P HA -0.127 nan 4.420 nan 0.000 0.218 335 P C 0.792 177.816 177.300 -0.460 0.000 1.150 335 P CA 1.300 64.201 63.100 -0.332 0.000 0.841 335 P CB 0.026 31.460 31.700 -0.443 0.000 0.784 336 F N -1.849 118.030 119.950 -0.120 0.000 2.693 336 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 336 F C 2.107 177.947 175.800 0.066 0.000 1.097 336 F CA -0.394 57.584 58.000 -0.035 0.000 1.330 336 F CB -0.562 38.391 39.000 -0.079 0.000 1.067 336 F HN -0.229 nan 8.300 nan 0.000 0.565 337 R N 1.345 121.921 120.500 0.126 0.000 2.117 337 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 337 R C 1.218 177.576 176.300 0.096 0.000 1.143 337 R CA 2.319 58.466 56.100 0.078 0.000 0.968 337 R CB -0.774 29.524 30.300 -0.004 0.000 0.863 337 R HN 0.160 nan 8.270 nan 0.000 0.444 338 D N -0.897 119.582 120.400 0.131 0.000 2.289 338 D HA -0.086 4.554 4.640 -0.000 0.000 0.207 338 D C -0.032 176.222 176.300 -0.075 0.000 0.966 338 D CA 0.707 54.698 54.000 -0.015 0.000 0.868 338 D CB -0.002 40.708 40.800 -0.149 0.000 0.943 338 D HN 0.312 nan 8.370 nan 0.000 0.514 339 Y N 1.628 121.940 120.300 0.021 0.000 2.767 339 Y HA 0.362 4.912 4.550 -0.000 0.000 0.354 339 Y C 0.784 176.722 175.900 0.063 0.000 1.292 339 Y CA -0.108 58.022 58.100 0.050 0.000 1.749 339 Y CB -0.291 38.228 38.460 0.098 0.000 1.841 339 Y HN -0.317 nan 8.280 nan 0.000 0.454 340 R N 0.000 120.570 120.500 0.116 0.000 2.786 340 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 340 R CA 0.000 56.148 56.100 0.080 0.000 0.921 340 R CB 0.000 30.340 30.300 0.067 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535