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 1dl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREKLFWILK KYGVSDHIAK AFLEIPREEF LTKSYPLSYV YEDIVLVSYD DATA SEQUENCE DGEEYSTSSQ PSLMALFMEW VGLDKGMRVL EIGGGTGYNA AVMSRVVGEK DATA SEQUENCE GLVVSVEYSR KIcEIAKRNV ERLGIENVIF VcGDGYYGVP EFSPYDVIFV DATA SEQUENCE TVGVDEVPET WFTQLKEGGR VIVPINLKLS RRQPAFLFKK KDPYLVGNYK DATA SEQUENCE LETRFITAGG NLGNLLERNR KLLREFPFNR EILLVRSHIF VELVDLLTRR DATA SEQUENCE LTEIDGTFYY AGPNGVVEFL DDRMRIYGDA PEIENLLTQW EScGYRSFEY DATA SEQUENCE LMLHVGYNAF SHIScSI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.767 176.300 -0.888 0.000 1.140 1 M CA 0.000 55.017 55.300 -0.473 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.311 0.000 1.302 2 R N 0.454 120.239 120.500 -1.191 0.000 2.120 2 R HA -0.087 4.281 4.340 0.046 0.000 0.234 2 R C 1.479 177.508 176.300 -0.452 0.000 1.123 2 R CA 1.795 57.355 56.100 -0.899 0.000 0.975 2 R CB 0.118 30.115 30.300 -0.505 0.000 0.866 2 R HN 0.909 nan 8.270 nan 0.000 0.446 3 E N 1.596 121.464 120.200 -0.552 0.000 2.058 3 E HA -0.235 4.142 4.350 0.046 0.000 0.194 3 E C 1.931 177.935 176.600 -0.994 0.000 0.997 3 E CA 1.689 57.605 56.400 -0.808 0.000 0.801 3 E CB -0.163 28.966 29.700 -0.950 0.000 0.746 3 E HN 0.525 nan 8.360 nan 0.000 0.450 4 K N 0.852 120.871 120.400 -0.636 0.000 2.057 4 K HA -0.139 4.209 4.320 0.046 0.000 0.207 4 K C 2.279 178.860 176.600 -0.032 0.000 1.049 4 K CA 1.210 57.361 56.287 -0.226 0.000 0.931 4 K CB -0.401 32.079 32.500 -0.032 0.000 0.714 4 K HN 0.018 nan 8.250 nan 0.000 0.440 5 L N 1.005 122.211 121.223 -0.029 0.000 2.017 5 L HA -0.047 4.321 4.340 0.046 0.000 0.208 5 L C 2.250 179.139 176.870 0.032 0.000 1.073 5 L CA 1.475 56.349 54.840 0.057 0.000 0.745 5 L CB -0.759 41.424 42.059 0.207 0.000 0.894 5 L HN 0.299 nan 8.230 nan 0.000 0.432 6 F N -0.786 119.096 119.950 -0.114 0.000 2.091 6 F HA -0.290 4.266 4.527 0.048 0.000 0.299 6 F C 1.912 177.753 175.800 0.069 0.000 1.103 6 F CA 1.948 59.909 58.000 -0.064 0.000 1.228 6 F CB -0.511 38.409 39.000 -0.134 0.000 0.984 6 F HN 0.171 nan 8.300 nan 0.000 0.477 7 W N 0.595 121.908 121.300 0.023 0.000 2.355 7 W HA -0.175 4.512 4.660 0.044 0.000 0.309 7 W C 2.617 179.056 176.519 -0.134 0.000 1.206 7 W CA 1.183 58.481 57.345 -0.078 0.000 1.284 7 W CB -1.491 28.000 29.460 0.053 0.000 1.145 7 W HN 0.152 nan 8.180 nan 0.000 0.502 8 I N 0.093 120.757 120.570 0.156 0.000 2.286 8 I HA -0.305 3.892 4.170 0.046 0.000 0.248 8 I C 2.202 178.327 176.117 0.014 0.000 1.115 8 I CA 1.329 62.678 61.300 0.080 0.000 1.392 8 I CB -0.235 37.805 38.000 0.066 0.000 1.065 8 I HN -0.146 nan 8.210 nan 0.000 0.418 9 L N 0.342 121.492 121.223 -0.121 0.000 2.093 9 L HA -0.196 4.171 4.340 0.046 0.000 0.208 9 L C 2.569 179.346 176.870 -0.154 0.000 1.085 9 L CA 0.917 55.632 54.840 -0.209 0.000 0.755 9 L CB -0.720 41.099 42.059 -0.399 0.000 0.904 9 L HN 0.133 nan 8.230 nan 0.000 0.435 10 K N 0.767 121.018 120.400 -0.248 0.000 2.097 10 K HA -0.173 4.175 4.320 0.046 0.000 0.206 10 K C 2.392 178.948 176.600 -0.073 0.000 1.049 10 K CA 1.798 57.963 56.287 -0.204 0.000 0.933 10 K CB -0.517 31.818 32.500 -0.275 0.000 0.717 10 K HN 0.296 nan 8.250 nan 0.000 0.442 11 K N 0.115 120.493 120.400 -0.036 0.000 2.280 11 K HA -0.141 4.206 4.320 0.046 0.000 0.202 11 K C 1.952 178.533 176.600 -0.031 0.000 1.047 11 K CA 1.326 57.597 56.287 -0.027 0.000 0.942 11 K CB -0.879 31.613 32.500 -0.012 0.000 0.739 11 K HN 0.224 nan 8.250 nan 0.000 0.457 12 Y N -0.008 120.232 120.300 -0.100 0.000 2.529 12 Y HA 0.249 4.823 4.550 0.041 0.000 0.290 12 Y C 1.861 177.714 175.900 -0.078 0.000 1.177 12 Y CA 0.750 58.794 58.100 -0.094 0.000 1.305 12 Y CB 0.385 38.764 38.460 -0.135 0.000 1.047 12 Y HN 0.472 nan 8.280 nan 0.000 0.522 13 G N -0.216 108.615 108.800 0.051 0.000 2.157 13 G HA2 -0.260 3.728 3.960 0.046 0.000 0.239 13 G HA3 -0.260 3.728 3.960 0.046 0.000 0.239 13 G C -0.082 174.833 174.900 0.025 0.000 0.982 13 G CA 0.166 45.285 45.100 0.032 0.000 0.650 13 G HN 0.095 nan 8.290 nan 0.000 0.527 14 V N 2.391 122.300 119.914 -0.009 0.000 2.585 14 V HA 0.431 4.579 4.120 0.046 0.000 0.296 14 V C 1.505 177.577 176.094 -0.037 0.000 1.035 14 V CA 0.323 62.591 62.300 -0.054 0.000 1.084 14 V CB 1.118 32.854 31.823 -0.145 0.000 0.953 14 V HN 1.024 nan 8.190 nan 0.000 0.483 15 S N 3.346 119.049 115.700 0.005 0.000 2.576 15 S HA 0.045 4.542 4.470 0.046 0.000 0.272 15 S C 0.839 175.486 174.600 0.079 0.000 1.352 15 S CA -0.393 57.852 58.200 0.076 0.000 1.021 15 S CB 0.613 63.928 63.200 0.192 0.000 0.887 15 S HN 0.713 nan 8.310 nan 0.000 0.542 16 D N 1.379 121.874 120.400 0.158 0.000 2.104 16 D HA -0.194 4.473 4.640 0.046 0.000 0.194 16 D C 1.926 178.368 176.300 0.236 0.000 0.994 16 D CA 2.027 56.154 54.000 0.212 0.000 0.830 16 D CB -0.686 40.243 40.800 0.216 0.000 0.959 16 D HN 0.946 nan 8.370 nan 0.000 0.452 17 H N 0.471 119.609 119.070 0.113 0.000 2.456 17 H HA -0.014 4.570 4.556 0.046 0.000 0.296 17 H C 2.180 177.570 175.328 0.104 0.000 1.079 17 H CA 0.735 56.840 56.048 0.095 0.000 1.322 17 H CB -0.531 29.268 29.762 0.061 0.000 1.388 17 H HN 0.213 nan 8.280 nan 0.000 0.538 18 I N 0.842 121.157 120.570 -0.426 0.000 2.494 18 I HA -0.028 4.169 4.170 0.046 0.000 0.250 18 I C 2.955 179.141 176.117 0.114 0.000 1.112 18 I CA 0.716 61.868 61.300 -0.247 0.000 1.438 18 I CB -0.277 37.544 38.000 -0.298 0.000 1.111 18 I HN 0.296 nan 8.210 nan 0.000 0.431 19 A N 0.904 123.796 122.820 0.120 0.000 1.933 19 A HA -0.264 4.083 4.320 0.046 0.000 0.218 19 A C 2.337 180.236 177.584 0.525 0.000 1.175 19 A CA 1.840 54.012 52.037 0.225 0.000 0.628 19 A CB -0.522 18.420 19.000 -0.098 0.000 0.814 19 A HN 0.331 nan 8.150 nan 0.000 0.444 20 K N -0.208 120.459 120.400 0.444 0.000 2.152 20 K HA -0.102 4.246 4.320 0.046 0.000 0.206 20 K C 2.059 178.754 176.600 0.159 0.000 1.048 20 K CA 1.171 57.629 56.287 0.284 0.000 0.933 20 K CB -0.321 32.284 32.500 0.174 0.000 0.721 20 K HN 0.380 nan 8.250 nan 0.000 0.447 21 A N 0.459 123.349 122.820 0.116 0.000 1.902 21 A HA -0.123 4.224 4.320 0.046 0.000 0.217 21 A C 1.815 179.352 177.584 -0.078 0.000 1.181 21 A CA 1.256 53.264 52.037 -0.048 0.000 0.623 21 A CB -0.726 18.160 19.000 -0.190 0.000 0.818 21 A HN 0.368 nan 8.150 nan 0.000 0.443 22 F N -1.011 118.953 119.950 0.023 0.000 2.407 22 F HA -0.037 4.518 4.527 0.046 0.000 0.299 22 F C 1.906 177.785 175.800 0.133 0.000 1.097 22 F CA 1.004 59.047 58.000 0.071 0.000 1.422 22 F CB -0.194 38.860 39.000 0.089 0.000 1.067 22 F HN 0.263 nan 8.300 nan 0.000 0.539 23 L N 0.158 121.544 121.223 0.273 0.000 2.240 23 L HA -0.049 4.319 4.340 0.046 0.000 0.211 23 L C 1.740 178.624 176.870 0.024 0.000 1.106 23 L CA 1.735 56.627 54.840 0.086 0.000 0.793 23 L CB -0.566 41.417 42.059 -0.127 0.000 0.927 23 L HN 0.094 nan 8.230 nan 0.000 0.446 24 E N -0.740 119.481 120.200 0.034 0.000 2.442 24 E HA 0.095 4.472 4.350 0.046 0.000 0.195 24 E C -0.108 176.526 176.600 0.058 0.000 1.030 24 E CA -0.025 56.384 56.400 0.015 0.000 0.869 24 E CB 0.479 30.173 29.700 -0.010 0.000 0.857 24 E HN 0.249 nan 8.360 nan 0.000 0.505 25 I N 3.133 123.767 120.570 0.107 0.000 2.339 25 I HA 0.191 4.389 4.170 0.046 0.000 0.290 25 I C -2.365 173.961 176.117 0.348 0.000 0.994 25 I CA -3.073 58.346 61.300 0.198 0.000 1.191 25 I CB 1.123 39.191 38.000 0.114 0.000 1.343 25 I HN -0.219 nan 8.210 nan 0.000 0.458 26 P HA 0.244 nan 4.420 nan 0.000 0.277 26 P C 0.656 178.175 177.300 0.365 0.000 1.354 26 P CA -0.310 62.994 63.100 0.339 0.000 0.891 26 P CB 0.694 32.516 31.700 0.204 0.000 1.058 27 R N 4.233 124.851 120.500 0.196 0.000 2.127 27 R HA -0.168 4.200 4.340 0.046 0.000 0.238 27 R C 2.008 178.252 176.300 -0.094 0.000 1.134 27 R CA 1.618 57.559 56.100 -0.265 0.000 0.975 27 R CB -0.069 29.676 30.300 -0.925 0.000 0.865 27 R HN 0.444 nan 8.270 nan 0.000 0.447 28 E N 0.384 120.549 120.200 -0.058 0.000 2.209 28 E HA -0.212 4.165 4.350 0.046 0.000 0.196 28 E C 0.870 177.479 176.600 0.015 0.000 0.993 28 E CA 1.077 57.471 56.400 -0.009 0.000 0.819 28 E CB -0.176 29.551 29.700 0.045 0.000 0.745 28 E HN 0.384 nan 8.360 nan 0.000 0.477 29 E N -0.031 120.167 120.200 -0.003 0.000 2.478 29 E HA -0.047 4.331 4.350 0.046 0.000 0.198 29 E C 0.926 177.283 176.600 -0.405 0.000 1.046 29 E CA 0.465 56.741 56.400 -0.207 0.000 0.870 29 E CB -0.251 29.257 29.700 -0.320 0.000 0.818 29 E HN 0.416 nan 8.360 nan 0.000 0.527 30 F N -0.217 119.717 119.950 -0.026 0.000 2.695 30 F HA 0.211 4.766 4.527 0.047 0.000 0.303 30 F C 0.726 176.522 175.800 -0.007 0.000 1.091 30 F CA -0.061 57.930 58.000 -0.014 0.000 1.300 30 F CB 0.408 39.416 39.000 0.012 0.000 1.071 30 F HN -0.203 nan 8.300 nan 0.000 0.578 31 L N 0.685 121.977 121.223 0.115 0.000 2.287 31 L HA 0.289 4.657 4.340 0.046 0.000 0.287 31 L C 1.389 178.322 176.870 0.105 0.000 1.022 31 L CA -0.387 54.536 54.840 0.138 0.000 0.814 31 L CB 1.466 43.638 42.059 0.187 0.000 1.217 31 L HN 0.083 nan 8.230 nan 0.000 0.420 32 T N -2.001 112.622 114.554 0.116 0.000 3.085 32 T HA 0.047 4.424 4.350 0.046 0.000 0.263 32 T C 0.665 175.373 174.700 0.013 0.000 1.127 32 T CA 0.616 62.760 62.100 0.073 0.000 1.103 32 T CB -0.183 68.764 68.868 0.132 0.000 0.921 32 T HN 0.528 nan 8.240 nan 0.000 0.510 33 K N 1.048 121.457 120.400 0.015 0.000 2.221 33 K HA 0.716 5.064 4.320 0.046 0.000 0.258 33 K C -0.128 176.385 176.600 -0.145 0.000 0.944 33 K CA -0.705 55.512 56.287 -0.115 0.000 0.823 33 K CB 1.604 33.979 32.500 -0.209 0.000 1.113 33 K HN 0.187 nan 8.250 nan 0.000 0.431 34 S N 1.282 116.868 115.700 -0.189 0.000 2.523 34 S HA 0.628 5.125 4.470 0.046 0.000 0.275 34 S C -1.007 173.457 174.600 -0.226 0.000 1.281 34 S CA -0.165 57.967 58.200 -0.114 0.000 1.050 34 S CB -0.371 62.784 63.200 -0.075 0.000 0.937 34 S HN 0.435 nan 8.310 nan 0.000 0.492 35 Y N 3.064 123.380 120.300 0.027 0.000 2.536 35 Y HA 0.472 5.050 4.550 0.047 0.000 0.347 35 Y C -2.067 173.869 175.900 0.059 0.000 1.000 35 Y CA -2.189 55.944 58.100 0.055 0.000 1.051 35 Y CB 1.078 39.633 38.460 0.159 0.000 1.259 35 Y HN 0.529 nan 8.280 nan 0.000 0.468 36 P HA 0.170 nan 4.420 nan 0.000 0.271 36 P C 0.582 178.006 177.300 0.206 0.000 1.216 36 P CA -0.040 63.156 63.100 0.161 0.000 0.771 36 P CB 0.788 32.557 31.700 0.115 0.000 0.864 37 L N 1.603 122.927 121.223 0.168 0.000 2.129 37 L HA -0.256 4.112 4.340 0.046 0.000 0.212 37 L C 2.253 179.259 176.870 0.226 0.000 1.087 37 L CA 2.133 57.094 54.840 0.202 0.000 0.757 37 L CB -0.816 41.359 42.059 0.193 0.000 0.896 37 L HN 0.488 nan 8.230 nan 0.000 0.434 38 S N -1.409 114.402 115.700 0.184 0.000 2.419 38 S HA -0.259 4.239 4.470 0.046 0.000 0.233 38 S C 1.880 176.595 174.600 0.192 0.000 1.016 38 S CA 1.017 59.320 58.200 0.171 0.000 0.974 38 S CB -0.585 62.697 63.200 0.138 0.000 0.786 38 S HN 0.481 nan 8.310 nan 0.000 0.492 39 Y N 1.795 122.122 120.300 0.045 0.000 2.347 39 Y HA 0.233 4.811 4.550 0.046 0.000 0.294 39 Y C 2.312 178.138 175.900 -0.123 0.000 1.117 39 Y CA 0.309 58.400 58.100 -0.014 0.000 1.184 39 Y CB -0.290 38.187 38.460 0.028 0.000 1.047 39 Y HN 0.121 nan 8.280 nan 0.000 0.546 40 V N -0.612 119.256 119.914 -0.077 0.000 2.407 40 V HA -0.310 3.838 4.120 0.046 0.000 0.248 40 V C 1.140 176.882 176.094 -0.585 0.000 1.055 40 V CA 1.942 64.013 62.300 -0.381 0.000 1.049 40 V CB -0.841 30.775 31.823 -0.346 0.000 0.662 40 V HN 0.393 nan 8.190 nan 0.000 0.455 41 Y N -0.302 119.928 120.300 -0.116 0.000 2.532 41 Y HA 0.304 4.882 4.550 0.046 0.000 0.283 41 Y C 1.058 176.890 175.900 -0.114 0.000 1.181 41 Y CA -0.506 57.533 58.100 -0.102 0.000 1.256 41 Y CB -0.168 38.257 38.460 -0.059 0.000 1.112 41 Y HN 0.335 nan 8.280 nan 0.000 0.521 42 E N 0.413 120.541 120.200 -0.120 0.000 2.349 42 E HA -0.014 4.364 4.350 0.046 0.000 0.265 42 E C -0.451 176.044 176.600 -0.174 0.000 1.064 42 E CA -0.339 55.984 56.400 -0.130 0.000 0.886 42 E CB 0.592 30.162 29.700 -0.217 0.000 1.036 42 E HN 0.044 nan 8.360 nan 0.000 0.413 43 D N 3.169 123.493 120.400 -0.126 0.000 2.688 43 D HA 0.128 4.795 4.640 0.046 0.000 0.228 43 D C -0.743 175.453 176.300 -0.174 0.000 1.116 43 D CA 0.099 54.010 54.000 -0.149 0.000 1.023 43 D CB -0.702 40.028 40.800 -0.116 0.000 1.100 43 D HN 0.329 nan 8.370 nan 0.000 0.487 44 I N -2.346 118.085 120.570 -0.232 0.000 3.174 44 I HA 0.542 4.739 4.170 0.046 0.000 0.313 44 I C -0.606 175.359 176.117 -0.253 0.000 1.155 44 I CA -1.367 59.789 61.300 -0.239 0.000 0.977 44 I CB 1.657 39.479 38.000 -0.297 0.000 1.248 44 I HN -0.340 nan 8.210 nan 0.000 0.453 45 V N 3.523 123.318 119.914 -0.198 0.000 2.686 45 V HA 0.374 4.522 4.120 0.046 0.000 0.295 45 V C 0.108 176.086 176.094 -0.194 0.000 1.055 45 V CA -0.121 62.081 62.300 -0.165 0.000 1.050 45 V CB 1.092 32.853 31.823 -0.104 0.000 0.984 45 V HN 0.441 nan 8.190 nan 0.000 0.482 46 L N 4.221 125.324 121.223 -0.200 0.000 2.408 46 L HA 0.521 4.888 4.340 0.046 0.000 0.268 46 L C -0.571 176.255 176.870 -0.073 0.000 0.986 46 L CA -0.948 53.749 54.840 -0.238 0.000 0.820 46 L CB 2.222 43.986 42.059 -0.491 0.000 1.303 46 L HN 0.301 nan 8.230 nan 0.000 0.411 47 V N 1.672 121.644 119.914 0.097 0.000 2.479 47 V HA 0.018 4.165 4.120 0.046 0.000 0.281 47 V C 1.142 177.333 176.094 0.161 0.000 1.031 47 V CA 0.557 62.926 62.300 0.115 0.000 1.038 47 V CB 1.175 33.169 31.823 0.285 0.000 0.981 47 V HN 1.031 nan 8.190 nan 0.000 0.478 48 S N 3.756 119.493 115.700 0.061 0.000 2.502 48 S HA 0.195 4.693 4.470 0.046 0.000 0.215 48 S C -0.048 174.671 174.600 0.198 0.000 1.009 48 S CA -0.042 58.236 58.200 0.132 0.000 0.908 48 S CB 0.092 63.351 63.200 0.098 0.000 0.801 48 S HN 0.708 nan 8.310 nan 0.000 0.505 49 Y N 0.726 121.026 120.300 0.000 0.000 2.480 49 Y HA 0.522 5.099 4.550 0.045 0.000 0.329 49 Y C -2.380 173.565 175.900 0.075 0.000 1.127 49 Y CA -0.845 57.272 58.100 0.028 0.000 1.037 49 Y CB 1.778 40.248 38.460 0.017 0.000 1.320 49 Y HN 0.094 nan 8.280 nan 0.000 0.446 50 D N 4.223 124.342 120.400 -0.469 0.000 2.548 50 D HA 0.175 4.843 4.640 0.046 0.000 0.214 50 D C -1.209 174.883 176.300 -0.347 0.000 1.345 50 D CA -0.302 53.603 54.000 -0.160 0.000 0.945 50 D CB 0.993 41.866 40.800 0.120 0.000 1.499 50 D HN 0.709 nan 8.370 nan 0.000 0.579 51 D N 2.212 122.447 120.400 -0.274 0.000 2.479 51 D HA 0.321 4.989 4.640 0.046 0.000 0.218 51 D C 1.439 177.718 176.300 -0.034 0.000 1.177 51 D CA 0.353 54.250 54.000 -0.172 0.000 0.830 51 D CB 0.386 41.120 40.800 -0.108 0.000 1.014 51 D HN 0.626 nan 8.370 nan 0.000 0.503 52 G N -0.602 108.197 108.800 -0.002 0.000 2.284 52 G HA2 -0.383 3.604 3.960 0.046 0.000 0.230 52 G HA3 -0.383 3.604 3.960 0.046 0.000 0.230 52 G C 1.107 176.033 174.900 0.043 0.000 1.021 52 G CA 0.837 45.945 45.100 0.014 0.000 0.619 52 G HN 0.716 nan 8.290 nan 0.000 0.510 53 E N 0.374 120.619 120.200 0.075 0.000 2.152 53 E HA 0.499 4.876 4.350 0.046 0.000 0.195 53 E C 0.978 177.665 176.600 0.146 0.000 0.934 53 E CA 1.278 57.735 56.400 0.094 0.000 0.869 53 E CB -0.078 29.675 29.700 0.088 0.000 0.842 53 E HN 0.699 nan 8.360 nan 0.000 0.472 54 E N -1.508 118.827 120.200 0.225 0.000 2.221 54 E HA 0.618 4.996 4.350 0.046 0.000 0.268 54 E C -1.605 175.262 176.600 0.444 0.000 0.933 54 E CA -0.975 55.611 56.400 0.309 0.000 0.809 54 E CB 2.150 32.029 29.700 0.300 0.000 1.190 54 E HN 0.408 nan 8.360 nan 0.000 0.406 55 Y N 0.374 120.826 120.300 0.253 0.000 2.534 55 Y HA 0.493 5.069 4.550 0.044 0.000 0.345 55 Y C -1.208 174.837 175.900 0.242 0.000 1.031 55 Y CA -0.478 57.769 58.100 0.245 0.000 1.022 55 Y CB 2.208 40.759 38.460 0.153 0.000 1.292 55 Y HN 0.493 nan 8.280 nan 0.000 0.459 56 S N 2.414 117.942 115.700 -0.288 0.000 2.550 56 S HA 0.798 5.296 4.470 0.046 0.000 0.270 56 S C -1.431 172.921 174.600 -0.414 0.000 1.145 56 S CA -0.132 57.917 58.200 -0.251 0.000 0.852 56 S CB 1.353 64.552 63.200 -0.000 0.000 1.119 56 S HN 1.004 nan 8.310 nan 0.000 0.465 57 T N -0.158 114.253 114.554 -0.239 0.000 2.906 57 T HA 0.687 5.065 4.350 0.046 0.000 0.295 57 T C -0.526 174.157 174.700 -0.029 0.000 1.061 57 T CA -0.726 61.280 62.100 -0.157 0.000 1.000 57 T CB 1.562 70.347 68.868 -0.137 0.000 1.103 57 T HN 0.527 nan 8.240 nan 0.000 0.486 58 S N 1.779 117.457 115.700 -0.036 0.000 2.452 58 S HA 0.512 5.009 4.470 0.046 0.000 0.284 58 S C 0.335 174.926 174.600 -0.016 0.000 1.171 58 S CA -0.635 57.562 58.200 -0.005 0.000 1.064 58 S CB -0.143 63.004 63.200 -0.089 0.000 0.967 58 S HN 0.786 nan 8.310 nan 0.000 0.484 59 S N 3.511 119.241 115.700 0.050 0.000 2.589 59 S HA 0.109 4.607 4.470 0.046 0.000 0.265 59 S C 0.183 174.751 174.600 -0.053 0.000 1.342 59 S CA -0.479 57.722 58.200 0.002 0.000 1.005 59 S CB 0.381 63.640 63.200 0.098 0.000 0.909 59 S HN 0.870 nan 8.310 nan 0.000 0.555 60 Q N 1.725 121.436 119.800 -0.148 0.000 2.255 60 Q HA 0.035 4.403 4.340 0.046 0.000 0.280 60 Q C -1.920 173.984 176.000 -0.161 0.000 1.068 60 Q CA -1.245 54.451 55.803 -0.178 0.000 0.911 60 Q CB 0.426 29.026 28.738 -0.230 0.000 1.157 60 Q HN 0.264 nan 8.270 nan 0.000 0.380 61 P HA -0.266 nan 4.420 nan 0.000 0.216 61 P C 1.137 178.196 177.300 -0.402 0.000 1.157 61 P CA 2.140 65.164 63.100 -0.127 0.000 0.880 61 P CB 0.101 31.710 31.700 -0.152 0.000 0.791 62 S N -1.113 114.288 115.700 -0.498 0.000 2.399 62 S HA -0.149 4.348 4.470 0.046 0.000 0.231 62 S C 1.894 176.117 174.600 -0.628 0.000 1.022 62 S CA 1.030 58.791 58.200 -0.732 0.000 0.983 62 S CB -1.544 60.996 63.200 -1.099 0.000 0.803 62 S HN 0.003 nan 8.310 nan 0.000 0.480 63 L N 0.884 121.815 121.223 -0.487 0.000 2.056 63 L HA 0.137 4.504 4.340 0.046 0.000 0.207 63 L C 2.422 178.973 176.870 -0.532 0.000 1.078 63 L CA 1.661 56.197 54.840 -0.507 0.000 0.749 63 L CB -0.718 41.043 42.059 -0.496 0.000 0.901 63 L HN 0.215 nan 8.230 nan 0.000 0.433 64 M N -0.710 118.707 119.600 -0.305 0.000 2.175 64 M HA -0.071 4.436 4.480 0.046 0.000 0.264 64 M C 2.404 178.758 176.300 0.089 0.000 1.063 64 M CA 1.608 56.891 55.300 -0.028 0.000 1.119 64 M CB -1.610 31.076 32.600 0.144 0.000 1.377 64 M HN 0.421 nan 8.290 nan 0.000 0.415 65 A N 0.321 123.108 122.820 -0.056 0.000 1.933 65 A HA -0.105 4.243 4.320 0.046 0.000 0.218 65 A C 2.310 179.785 177.584 -0.181 0.000 1.175 65 A CA 1.178 53.169 52.037 -0.076 0.000 0.628 65 A CB -0.838 17.942 19.000 -0.366 0.000 0.814 65 A HN 0.454 nan 8.150 nan 0.000 0.444 66 L N -1.907 119.091 121.223 -0.374 0.000 2.046 66 L HA -0.156 4.212 4.340 0.046 0.000 0.208 66 L C 2.493 178.901 176.870 -0.770 0.000 1.077 66 L CA 1.141 55.567 54.840 -0.690 0.000 0.747 66 L CB -0.591 40.931 42.059 -0.894 0.000 0.896 66 L HN 0.315 nan 8.230 nan 0.000 0.432 67 F N 0.187 119.776 119.950 -0.602 0.000 2.095 67 F HA -0.244 4.306 4.527 0.039 0.000 0.298 67 F C 2.600 178.429 175.800 0.048 0.000 1.104 67 F CA 1.353 59.190 58.000 -0.273 0.000 1.232 67 F CB -0.730 38.135 39.000 -0.226 0.000 0.987 67 F HN 0.027 nan 8.300 nan 0.000 0.475 68 M N -0.764 119.055 119.600 0.364 0.000 2.117 68 M HA -0.179 4.329 4.480 0.046 0.000 0.262 68 M C 2.106 178.501 176.300 0.159 0.000 1.065 68 M CA 1.400 56.878 55.300 0.296 0.000 1.114 68 M CB -0.452 32.234 32.600 0.143 0.000 1.361 68 M HN -0.006 nan 8.290 nan 0.000 0.408 69 E N -0.281 119.949 120.200 0.050 0.000 2.077 69 E HA -0.178 4.199 4.350 0.046 0.000 0.193 69 E C 1.879 178.613 176.600 0.222 0.000 0.989 69 E CA 1.246 57.694 56.400 0.079 0.000 0.800 69 E CB -0.227 29.468 29.700 -0.009 0.000 0.746 69 E HN 0.603 nan 8.360 nan 0.000 0.452 70 W N 0.802 122.152 121.300 0.083 0.000 2.374 70 W HA -0.096 4.586 4.660 0.037 0.000 0.288 70 W C 2.218 178.744 176.519 0.013 0.000 1.218 70 W CA 1.232 58.591 57.345 0.022 0.000 1.245 70 W CB -0.967 28.468 29.460 -0.042 0.000 1.126 70 W HN -0.013 nan 8.180 nan 0.000 0.545 71 V N -1.534 118.540 119.914 0.267 0.000 3.649 71 V HA 0.480 4.628 4.120 0.046 0.000 0.275 71 V C 1.402 177.592 176.094 0.159 0.000 1.281 71 V CA 0.712 63.118 62.300 0.177 0.000 1.143 71 V CB -0.582 31.346 31.823 0.176 0.000 0.892 71 V HN 0.306 nan 8.190 nan 0.000 0.441 72 G N 0.819 109.725 108.800 0.176 0.000 2.221 72 G HA2 -0.266 3.721 3.960 0.046 0.000 0.265 72 G HA3 -0.266 3.721 3.960 0.046 0.000 0.265 72 G C -0.211 174.782 174.900 0.154 0.000 1.041 72 G CA 0.420 45.614 45.100 0.157 0.000 0.807 72 G HN 0.765 nan 8.290 nan 0.000 0.502 73 L N 0.502 121.822 121.223 0.161 0.000 2.559 73 L HA 0.542 4.910 4.340 0.046 0.000 0.274 73 L C 0.274 177.258 176.870 0.190 0.000 1.205 73 L CA 0.693 55.611 54.840 0.131 0.000 0.907 73 L CB 0.716 42.825 42.059 0.083 0.000 1.153 73 L HN 0.336 nan 8.230 nan 0.000 0.490 74 D N 2.547 123.028 120.400 0.135 0.000 2.677 74 D HA 0.253 4.921 4.640 0.046 0.000 0.298 74 D C -1.039 175.299 176.300 0.065 0.000 1.250 74 D CA -0.644 53.439 54.000 0.139 0.000 0.888 74 D CB 1.385 42.215 40.800 0.050 0.000 1.397 74 D HN 0.206 nan 8.370 nan 0.000 0.461 75 K N 0.089 120.511 120.400 0.037 0.000 2.524 75 K HA 0.335 4.683 4.320 0.046 0.000 0.279 75 K C 0.983 177.584 176.600 0.002 0.000 0.993 75 K CA 1.070 57.365 56.287 0.014 0.000 1.030 75 K CB 0.005 32.504 32.500 -0.002 0.000 0.891 75 K HN 0.727 nan 8.250 nan 0.000 0.488 76 G N 1.810 110.607 108.800 -0.005 0.000 2.179 76 G HA2 -0.302 3.686 3.960 0.046 0.000 0.260 76 G HA3 -0.302 3.686 3.960 0.046 0.000 0.260 76 G C 0.252 175.147 174.900 -0.009 0.000 0.977 76 G CA 0.275 45.369 45.100 -0.011 0.000 0.641 76 G HN 0.503 nan 8.290 nan 0.000 0.533 77 M N -0.273 119.326 119.600 -0.002 0.000 2.247 77 M HA 0.451 4.958 4.480 0.046 0.000 0.326 77 M C 0.798 177.099 176.300 0.002 0.000 1.134 77 M CA -0.332 54.972 55.300 0.005 0.000 1.136 77 M CB 1.037 33.649 32.600 0.020 0.000 1.454 77 M HN 0.188 nan 8.290 nan 0.000 0.467 78 R N 1.304 121.819 120.500 0.025 0.000 2.343 78 R HA 0.629 4.997 4.340 0.046 0.000 0.320 78 R C -1.822 174.573 176.300 0.158 0.000 0.956 78 R CA -0.464 55.674 56.100 0.063 0.000 0.836 78 R CB 1.503 31.813 30.300 0.016 0.000 1.151 78 R HN 0.604 nan 8.270 nan 0.000 0.450 79 V N 6.277 126.258 119.914 0.112 0.000 2.604 79 V HA 0.506 4.654 4.120 0.046 0.000 0.305 79 V C -1.466 174.541 176.094 -0.146 0.000 1.043 79 V CA -0.995 61.312 62.300 0.011 0.000 0.888 79 V CB 1.821 33.584 31.823 -0.101 0.000 0.995 79 V HN 0.704 nan 8.190 nan 0.000 0.429 80 L N 5.979 126.932 121.223 -0.449 0.000 2.294 80 L HA 0.599 4.966 4.340 0.046 0.000 0.283 80 L C -0.222 176.356 176.870 -0.487 0.000 1.015 80 L CA 0.254 54.634 54.840 -0.767 0.000 0.831 80 L CB 1.237 42.443 42.059 -1.422 0.000 1.217 80 L HN 0.852 nan 8.230 nan 0.000 0.420 81 E N 5.110 125.078 120.200 -0.387 0.000 2.216 81 E HA 0.364 4.742 4.350 0.046 0.000 0.279 81 E C -1.170 175.240 176.600 -0.317 0.000 0.997 81 E CA -0.758 55.477 56.400 -0.275 0.000 0.817 81 E CB 1.063 30.614 29.700 -0.249 0.000 1.096 81 E HN 0.528 nan 8.360 nan 0.000 0.393 82 I N 3.641 124.038 120.570 -0.290 0.000 2.330 82 I HA 0.321 4.519 4.170 0.046 0.000 0.289 82 I C 0.566 176.622 176.117 -0.101 0.000 1.001 82 I CA -0.151 60.996 61.300 -0.255 0.000 1.193 82 I CB 0.493 38.242 38.000 -0.417 0.000 1.345 82 I HN 0.851 nan 8.210 nan 0.000 0.461 83 G N 4.356 113.139 108.800 -0.028 0.000 2.683 83 G HA2 -0.138 3.850 3.960 0.046 0.000 0.234 83 G HA3 -0.138 3.850 3.960 0.046 0.000 0.234 83 G C 0.834 175.779 174.900 0.074 0.000 1.135 83 G CA -0.133 44.996 45.100 0.049 0.000 0.975 83 G HN 0.945 nan 8.290 nan 0.000 0.511 84 G N -0.038 108.819 108.800 0.096 0.000 2.448 84 G HA2 0.412 4.400 3.960 0.046 0.000 0.219 84 G HA3 0.412 4.400 3.960 0.046 0.000 0.219 84 G C 1.914 177.017 174.900 0.338 0.000 1.127 84 G CA 1.776 47.005 45.100 0.214 0.000 0.766 84 G HN 2.315 nan 8.290 nan 0.000 0.552 85 G N -0.340 108.608 108.800 0.248 0.000 2.582 85 G HA2 -0.287 3.700 3.960 0.046 0.000 0.288 85 G HA3 -0.287 3.700 3.960 0.046 0.000 0.288 85 G C 1.256 176.226 174.900 0.116 0.000 1.247 85 G CA 1.791 46.983 45.100 0.154 0.000 0.972 85 G HN 1.231 nan 8.290 nan 0.000 0.557 86 T N -1.596 113.015 114.554 0.096 0.000 3.148 86 T HA 0.437 4.815 4.350 0.046 0.000 0.253 86 T C 2.240 177.044 174.700 0.174 0.000 1.134 86 T CA 1.528 63.673 62.100 0.074 0.000 1.051 86 T CB 0.114 69.068 68.868 0.143 0.000 0.959 86 T HN 2.761 nan 8.240 nan 0.000 0.525 87 G N 0.220 109.139 108.800 0.198 0.000 2.179 87 G HA2 -0.336 3.652 3.960 0.046 0.000 0.220 87 G HA3 -0.336 3.652 3.960 0.046 0.000 0.220 87 G C 0.366 175.142 174.900 -0.207 0.000 0.990 87 G CA 0.272 45.512 45.100 0.234 0.000 0.646 87 G HN 0.467 nan 8.290 nan 0.000 0.517 88 Y N 1.974 121.831 120.300 -0.738 0.000 2.097 88 Y HA -0.153 4.424 4.550 0.044 0.000 0.282 88 Y C 2.405 177.905 175.900 -0.667 0.000 1.152 88 Y CA 2.772 60.099 58.100 -1.289 0.000 1.136 88 Y CB -0.512 37.476 38.460 -0.786 0.000 0.975 88 Y HN 0.352 nan 8.280 nan 0.000 0.498 89 N N 0.124 118.535 118.700 -0.482 0.000 2.166 89 N HA -0.151 4.616 4.740 0.046 0.000 0.186 89 N C 1.865 177.075 175.510 -0.499 0.000 1.019 89 N CA 1.485 54.216 53.050 -0.533 0.000 0.856 89 N CB -0.532 37.815 38.487 -0.234 0.000 0.993 89 N HN 0.473 nan 8.380 nan 0.000 0.426 90 A N 0.253 122.889 122.820 -0.307 0.000 1.902 90 A HA 0.021 4.369 4.320 0.046 0.000 0.217 90 A C 2.325 179.756 177.584 -0.255 0.000 1.181 90 A CA 1.848 53.741 52.037 -0.240 0.000 0.623 90 A CB -1.205 17.776 19.000 -0.033 0.000 0.818 90 A HN 0.420 nan 8.150 nan 0.000 0.443 91 A N -0.591 122.062 122.820 -0.279 0.000 1.902 91 A HA 0.002 4.349 4.320 0.046 0.000 0.217 91 A C 2.237 179.605 177.584 -0.360 0.000 1.181 91 A CA 1.801 53.701 52.037 -0.229 0.000 0.623 91 A CB -0.930 17.971 19.000 -0.164 0.000 0.818 91 A HN 0.389 nan 8.150 nan 0.000 0.443 92 V N 0.059 119.597 119.914 -0.627 0.000 2.295 92 V HA -0.311 3.837 4.120 0.046 0.000 0.246 92 V C 2.637 178.410 176.094 -0.534 0.000 1.049 92 V CA 2.215 64.081 62.300 -0.724 0.000 1.024 92 V CB -0.719 30.350 31.823 -1.255 0.000 0.648 92 V HN 0.570 nan 8.190 nan 0.000 0.447 93 M N 0.682 119.977 119.600 -0.508 0.000 2.279 93 M HA -0.138 4.369 4.480 0.046 0.000 0.264 93 M C 2.437 178.576 176.300 -0.267 0.000 1.062 93 M CA 1.933 56.992 55.300 -0.402 0.000 1.099 93 M CB -0.632 31.678 32.600 -0.484 0.000 1.394 93 M HN 0.604 nan 8.290 nan 0.000 0.426 94 S N 0.296 115.854 115.700 -0.237 0.000 2.399 94 S HA -0.087 4.410 4.470 0.046 0.000 0.231 94 S C 1.934 176.462 174.600 -0.121 0.000 1.022 94 S CA 0.681 58.789 58.200 -0.152 0.000 0.983 94 S CB -0.248 62.884 63.200 -0.113 0.000 0.803 94 S HN 0.387 nan 8.310 nan 0.000 0.480 95 R N 0.857 121.270 120.500 -0.145 0.000 2.119 95 R HA 0.236 4.604 4.340 0.046 0.000 0.222 95 R C 2.355 178.611 176.300 -0.073 0.000 1.088 95 R CA 0.898 56.938 56.100 -0.100 0.000 0.984 95 R CB -1.451 28.782 30.300 -0.112 0.000 0.884 95 R HN 0.459 nan 8.270 nan 0.000 0.447 96 V N 1.378 121.228 119.914 -0.107 0.000 2.307 96 V HA -0.168 3.980 4.120 0.046 0.000 0.245 96 V C 2.425 178.522 176.094 0.005 0.000 1.045 96 V CA 1.868 64.141 62.300 -0.045 0.000 1.024 96 V CB -0.622 31.140 31.823 -0.102 0.000 0.651 96 V HN 0.182 nan 8.190 nan 0.000 0.449 97 V N -1.393 118.497 119.914 -0.040 0.000 3.306 97 V HA 0.472 4.619 4.120 0.046 0.000 0.264 97 V C 1.127 177.209 176.094 -0.020 0.000 1.149 97 V CA 0.434 62.720 62.300 -0.023 0.000 1.143 97 V CB -1.321 30.476 31.823 -0.045 0.000 0.767 97 V HN 0.828 nan 8.190 nan 0.000 0.476 98 G N 1.861 110.645 108.800 -0.026 0.000 2.796 98 G HA2 -0.296 3.692 3.960 0.046 0.000 0.226 98 G HA3 -0.296 3.692 3.960 0.046 0.000 0.226 98 G C 0.438 175.321 174.900 -0.029 0.000 1.381 98 G CA 0.366 45.454 45.100 -0.021 0.000 0.867 98 G HN 0.876 nan 8.290 nan 0.000 0.552 99 E N -0.525 119.661 120.200 -0.024 0.000 2.204 99 E HA -0.106 4.271 4.350 0.046 0.000 0.195 99 E C 1.679 178.262 176.600 -0.028 0.000 0.990 99 E CA 1.380 57.764 56.400 -0.026 0.000 0.821 99 E CB -0.062 29.627 29.700 -0.020 0.000 0.750 99 E HN 0.335 nan 8.360 nan 0.000 0.477 100 K N 0.993 121.378 120.400 -0.025 0.000 2.393 100 K HA 0.180 4.528 4.320 0.046 0.000 0.193 100 K C 0.839 177.420 176.600 -0.031 0.000 1.026 100 K CA 0.627 56.899 56.287 -0.026 0.000 1.064 100 K CB 0.698 33.186 32.500 -0.020 0.000 0.833 100 K HN 0.207 nan 8.250 nan 0.000 0.521 101 G N 0.850 109.629 108.800 -0.034 0.000 2.531 101 G HA2 0.550 4.538 3.960 0.046 0.000 0.313 101 G HA3 0.550 4.538 3.960 0.046 0.000 0.313 101 G C -1.258 173.609 174.900 -0.054 0.000 1.238 101 G CA -0.366 44.711 45.100 -0.038 0.000 0.994 101 G HN 0.110 nan 8.290 nan 0.000 0.493 102 L N -0.685 120.504 121.223 -0.057 0.000 2.472 102 L HA 0.654 5.022 4.340 0.046 0.000 0.260 102 L C -1.151 175.674 176.870 -0.075 0.000 0.963 102 L CA -0.613 54.179 54.840 -0.079 0.000 0.829 102 L CB 2.431 44.431 42.059 -0.097 0.000 1.348 102 L HN 0.362 nan 8.230 nan 0.000 0.408 103 V N 4.975 124.821 119.914 -0.113 0.000 2.409 103 V HA 0.601 4.748 4.120 0.046 0.000 0.291 103 V C -0.651 175.338 176.094 -0.176 0.000 1.020 103 V CA -0.649 61.564 62.300 -0.146 0.000 0.848 103 V CB 1.810 33.521 31.823 -0.186 0.000 0.990 103 V HN 0.517 nan 8.190 nan 0.000 0.430 104 V N 3.906 123.720 119.914 -0.168 0.000 2.384 104 V HA 0.571 4.719 4.120 0.046 0.000 0.287 104 V C 0.085 175.978 176.094 -0.335 0.000 1.020 104 V CA -0.160 62.028 62.300 -0.186 0.000 0.850 104 V CB 1.803 33.647 31.823 0.035 0.000 0.987 104 V HN 0.843 nan 8.190 nan 0.000 0.436 105 S N 4.059 119.443 115.700 -0.527 0.000 2.502 105 S HA 0.752 5.250 4.470 0.046 0.000 0.304 105 S C -0.843 173.404 174.600 -0.588 0.000 1.097 105 S CA -0.472 57.302 58.200 -0.711 0.000 1.045 105 S CB 1.626 64.083 63.200 -1.239 0.000 1.019 105 S HN 0.454 nan 8.310 nan 0.000 0.481 106 V N 4.143 123.876 119.914 -0.302 0.000 2.398 106 V HA 0.617 4.765 4.120 0.046 0.000 0.286 106 V C -0.302 175.820 176.094 0.048 0.000 1.026 106 V CA -0.645 61.609 62.300 -0.075 0.000 0.868 106 V CB 1.409 33.222 31.823 -0.016 0.000 0.982 106 V HN 0.868 nan 8.190 nan 0.000 0.443 107 E N 2.830 123.141 120.200 0.186 0.000 2.218 107 E HA 0.330 4.708 4.350 0.046 0.000 0.263 107 E C -0.301 176.463 176.600 0.273 0.000 0.879 107 E CA -0.635 55.913 56.400 0.247 0.000 0.762 107 E CB 1.212 31.103 29.700 0.318 0.000 1.166 107 E HN 0.510 nan 8.360 nan 0.000 0.415 108 Y N 3.194 123.563 120.300 0.116 0.000 2.242 108 Y HA 0.109 4.687 4.550 0.046 0.000 0.291 108 Y C 0.924 176.876 175.900 0.088 0.000 1.137 108 Y CA 1.383 59.550 58.100 0.111 0.000 1.181 108 Y CB 0.134 38.663 38.460 0.114 0.000 0.989 108 Y HN 0.441 nan 8.280 nan 0.000 0.527 109 S N 0.615 116.360 115.700 0.074 0.000 2.505 109 S HA 0.165 4.662 4.470 0.046 0.000 0.276 109 S C 1.224 175.793 174.600 -0.050 0.000 1.274 109 S CA -0.572 57.594 58.200 -0.057 0.000 1.053 109 S CB 0.856 64.035 63.200 -0.036 0.000 0.919 109 S HN 0.445 nan 8.310 nan 0.000 0.490 110 R N 4.690 125.144 120.500 -0.076 0.000 2.073 110 R HA -0.008 4.359 4.340 0.046 0.000 0.234 110 R C 2.003 178.264 176.300 -0.066 0.000 1.134 110 R CA 2.054 58.127 56.100 -0.045 0.000 0.952 110 R CB -0.275 30.000 30.300 -0.042 0.000 0.850 110 R HN 0.746 nan 8.270 nan 0.000 0.433 111 K N -0.308 120.033 120.400 -0.099 0.000 2.026 111 K HA -0.094 4.253 4.320 0.046 0.000 0.208 111 K C 2.100 178.543 176.600 -0.261 0.000 1.048 111 K CA 1.816 58.015 56.287 -0.145 0.000 0.929 111 K CB -0.221 32.200 32.500 -0.132 0.000 0.713 111 K HN 0.206 nan 8.250 nan 0.000 0.439 112 I N 0.651 121.017 120.570 -0.340 0.000 2.315 112 I HA -0.316 3.881 4.170 0.046 0.000 0.248 112 I C 2.759 178.763 176.117 -0.189 0.000 1.117 112 I CA 0.656 61.736 61.300 -0.366 0.000 1.404 112 I CB -0.308 37.512 38.000 -0.300 0.000 1.071 112 I HN 0.342 nan 8.210 nan 0.000 0.419 113 c N 1.197 119.743 118.600 -0.090 0.000 2.429 113 c HA -0.141 4.457 4.570 0.046 0.000 0.277 113 c C 2.814 176.836 174.090 -0.114 0.000 1.262 113 c CA 1.085 57.398 56.329 -0.027 0.000 1.733 113 c CB -0.870 41.695 42.510 0.093 0.000 2.010 113 c HN 0.430 nan 8.230 nan 0.000 0.483 114 E N 0.617 120.762 120.200 -0.092 0.000 2.150 114 E HA -0.088 4.289 4.350 0.046 0.000 0.193 114 E C 1.995 178.519 176.600 -0.127 0.000 0.985 114 E CA 1.190 57.538 56.400 -0.086 0.000 0.814 114 E CB -0.435 29.232 29.700 -0.056 0.000 0.752 114 E HN 0.724 nan 8.360 nan 0.000 0.466 115 I N 0.755 121.233 120.570 -0.153 0.000 2.315 115 I HA -0.231 3.967 4.170 0.046 0.000 0.248 115 I C 2.381 178.376 176.117 -0.203 0.000 1.117 115 I CA 0.908 62.122 61.300 -0.144 0.000 1.404 115 I CB -0.252 37.672 38.000 -0.126 0.000 1.071 115 I HN -0.005 nan 8.210 nan 0.000 0.419 116 A N 0.907 123.532 122.820 -0.325 0.000 1.898 116 A HA -0.211 4.136 4.320 0.046 0.000 0.216 116 A C 2.297 179.559 177.584 -0.538 0.000 1.181 116 A CA 1.518 53.211 52.037 -0.573 0.000 0.620 116 A CB -0.417 17.813 19.000 -1.283 0.000 0.819 116 A HN 0.290 nan 8.150 nan 0.000 0.442 117 K N -0.944 119.210 120.400 -0.411 0.000 2.103 117 K HA -0.186 4.162 4.320 0.046 0.000 0.207 117 K C 2.324 178.849 176.600 -0.125 0.000 1.048 117 K CA 1.625 57.799 56.287 -0.189 0.000 0.930 117 K CB -0.134 32.323 32.500 -0.072 0.000 0.716 117 K HN 0.322 nan 8.250 nan 0.000 0.444 118 R N 1.424 121.843 120.500 -0.134 0.000 2.075 118 R HA -0.048 4.320 4.340 0.046 0.000 0.232 118 R C 1.757 177.978 176.300 -0.131 0.000 1.126 118 R CA 1.498 57.534 56.100 -0.106 0.000 0.963 118 R CB -0.269 29.973 30.300 -0.096 0.000 0.858 118 R HN 0.170 nan 8.270 nan 0.000 0.435 119 N N -0.226 118.365 118.700 -0.182 0.000 2.120 119 N HA -0.135 4.633 4.740 0.046 0.000 0.188 119 N C 1.714 177.124 175.510 -0.166 0.000 1.024 119 N CA 1.593 54.483 53.050 -0.266 0.000 0.852 119 N CB -0.373 37.871 38.487 -0.405 0.000 1.003 119 N HN 0.062 nan 8.380 nan 0.000 0.424 120 V N 1.522 121.396 119.914 -0.066 0.000 2.343 120 V HA -0.193 3.955 4.120 0.046 0.000 0.247 120 V C 2.383 178.474 176.094 -0.005 0.000 1.051 120 V CA 1.581 63.896 62.300 0.025 0.000 1.036 120 V CB -0.435 31.427 31.823 0.065 0.000 0.654 120 V HN 0.370 nan 8.190 nan 0.000 0.451 121 E N 0.019 120.200 120.200 -0.032 0.000 2.047 121 E HA -0.209 4.169 4.350 0.046 0.000 0.191 121 E C 2.504 179.081 176.600 -0.039 0.000 0.987 121 E CA 1.032 57.415 56.400 -0.028 0.000 0.799 121 E CB -0.025 29.656 29.700 -0.031 0.000 0.752 121 E HN 0.509 nan 8.360 nan 0.000 0.449 122 R N 0.019 120.480 120.500 -0.066 0.000 2.127 122 R HA -0.099 4.269 4.340 0.046 0.000 0.238 122 R C 2.282 178.545 176.300 -0.061 0.000 1.134 122 R CA 0.920 56.977 56.100 -0.072 0.000 0.975 122 R CB -0.186 30.048 30.300 -0.109 0.000 0.865 122 R HN 0.264 nan 8.270 nan 0.000 0.447 123 L N -0.257 120.932 121.223 -0.057 0.000 2.591 123 L HA 0.148 4.515 4.340 0.046 0.000 0.228 123 L C 1.033 177.902 176.870 -0.002 0.000 1.133 123 L CA 0.289 55.116 54.840 -0.022 0.000 0.880 123 L CB 0.111 42.178 42.059 0.013 0.000 1.033 123 L HN 0.427 nan 8.230 nan 0.000 0.450 124 G N 1.133 109.928 108.800 -0.008 0.000 2.179 124 G HA2 -0.302 3.686 3.960 0.046 0.000 0.257 124 G HA3 -0.302 3.686 3.960 0.046 0.000 0.257 124 G C 0.254 175.156 174.900 0.003 0.000 1.010 124 G CA -0.095 45.003 45.100 -0.004 0.000 0.736 124 G HN 0.336 nan 8.290 nan 0.000 0.513 125 I N 0.464 121.042 120.570 0.014 0.000 2.452 125 I HA 0.171 4.369 4.170 0.046 0.000 0.287 125 I C 1.281 177.402 176.117 0.006 0.000 1.079 125 I CA 0.062 61.371 61.300 0.016 0.000 1.387 125 I CB 0.795 38.820 38.000 0.042 0.000 1.404 125 I HN 0.244 nan 8.210 nan 0.000 0.522 126 E N 4.100 124.295 120.200 -0.008 0.000 2.481 126 E HA -0.017 4.361 4.350 0.046 0.000 0.198 126 E C 0.275 176.855 176.600 -0.035 0.000 1.027 126 E CA 0.085 56.474 56.400 -0.017 0.000 0.900 126 E CB 0.144 29.832 29.700 -0.019 0.000 0.993 126 E HN 0.649 nan 8.360 nan 0.000 0.482 127 N N 0.558 119.235 118.700 -0.039 0.000 2.401 127 N HA 0.061 4.828 4.740 0.046 0.000 0.264 127 N C -0.769 174.695 175.510 -0.076 0.000 1.238 127 N CA -0.106 52.904 53.050 -0.066 0.000 0.889 127 N CB 0.744 39.193 38.487 -0.063 0.000 1.196 127 N HN -0.179 nan 8.380 nan 0.000 0.511 128 V N 1.424 121.311 119.914 -0.046 0.000 2.482 128 V HA 0.453 4.601 4.120 0.046 0.000 0.295 128 V C -0.364 175.732 176.094 0.002 0.000 1.026 128 V CA -0.665 61.619 62.300 -0.027 0.000 0.856 128 V CB 1.713 33.575 31.823 0.066 0.000 1.001 128 V HN 0.144 nan 8.190 nan 0.000 0.424 129 I N 5.169 125.687 120.570 -0.087 0.000 2.355 129 I HA 0.452 4.650 4.170 0.046 0.000 0.288 129 I C -0.759 175.339 176.117 -0.033 0.000 0.999 129 I CA -0.288 60.977 61.300 -0.059 0.000 1.163 129 I CB 1.382 39.236 38.000 -0.243 0.000 1.316 129 I HN 0.381 nan 8.210 nan 0.000 0.454 130 F N 5.719 125.668 119.950 -0.001 0.000 2.404 130 F HA 0.504 5.058 4.527 0.045 0.000 0.339 130 F C 0.048 175.884 175.800 0.061 0.000 1.105 130 F CA -0.406 57.609 58.000 0.024 0.000 1.087 130 F CB 1.677 40.690 39.000 0.023 0.000 1.143 130 F HN 0.016 nan 8.300 nan 0.000 0.491 131 V N 3.240 123.246 119.914 0.153 0.000 2.487 131 V HA 0.255 4.402 4.120 0.046 0.000 0.298 131 V C -0.857 175.350 176.094 0.189 0.000 1.028 131 V CA -0.972 61.428 62.300 0.167 0.000 0.860 131 V CB 1.571 33.478 31.823 0.140 0.000 0.991 131 V HN 0.811 nan 8.190 nan 0.000 0.427 132 c N 4.851 123.559 118.600 0.180 0.000 2.256 132 c HA 0.889 5.487 4.570 0.046 0.000 0.333 132 c C 0.973 175.173 174.090 0.183 0.000 1.183 132 c CA -0.005 56.428 56.329 0.174 0.000 1.692 132 c CB -1.115 41.469 42.510 0.124 0.000 2.274 132 c HN 1.200 nan 8.230 nan 0.000 0.509 133 G N 2.331 111.281 108.800 0.251 0.000 2.321 133 G HA2 0.322 4.309 3.960 0.046 0.000 0.296 133 G HA3 0.322 4.309 3.960 0.046 0.000 0.296 133 G C -2.026 173.145 174.900 0.453 0.000 1.287 133 G CA -0.470 44.830 45.100 0.334 0.000 0.846 133 G HN 0.417 nan 8.290 nan 0.000 0.508 134 D N 0.289 120.971 120.400 0.470 0.000 2.339 134 D HA 0.389 5.057 4.640 0.046 0.000 0.256 134 D C 1.713 178.145 176.300 0.220 0.000 1.214 134 D CA 0.692 54.814 54.000 0.204 0.000 0.877 134 D CB 1.148 42.046 40.800 0.163 0.000 1.111 134 D HN 0.612 nan 8.370 nan 0.000 0.478 135 G N 3.416 112.300 108.800 0.141 0.000 2.501 135 G HA2 -0.337 3.651 3.960 0.046 0.000 0.220 135 G HA3 -0.337 3.651 3.960 0.046 0.000 0.220 135 G C 1.267 176.373 174.900 0.344 0.000 1.114 135 G CA 0.586 45.811 45.100 0.208 0.000 0.757 135 G HN 0.680 nan 8.290 nan 0.000 0.559 136 Y N 0.763 121.067 120.300 0.007 0.000 2.139 136 Y HA -0.280 4.297 4.550 0.045 0.000 0.282 136 Y C 2.229 178.007 175.900 -0.204 0.000 1.179 136 Y CA 1.763 59.722 58.100 -0.235 0.000 1.161 136 Y CB -0.184 37.924 38.460 -0.588 0.000 0.970 136 Y HN 0.306 nan 8.280 nan 0.000 0.511 137 Y N 0.294 120.719 120.300 0.208 0.000 2.561 137 Y HA 0.223 4.801 4.550 0.047 0.000 0.291 137 Y C 1.824 177.810 175.900 0.144 0.000 1.141 137 Y CA 0.409 58.588 58.100 0.131 0.000 1.303 137 Y CB -0.756 37.812 38.460 0.180 0.000 1.015 137 Y HN 0.282 nan 8.280 nan 0.000 0.547 138 G N 0.114 109.115 108.800 0.335 0.000 2.601 138 G HA2 -0.217 3.771 3.960 0.046 0.000 0.252 138 G HA3 -0.217 3.771 3.960 0.046 0.000 0.252 138 G C -0.794 174.205 174.900 0.165 0.000 1.294 138 G CA -0.194 45.035 45.100 0.215 0.000 0.912 138 G HN 0.181 nan 8.290 nan 0.000 0.574 139 V N 1.906 121.908 119.914 0.147 0.000 2.558 139 V HA 0.333 4.480 4.120 0.046 0.000 0.261 139 V C -0.914 175.295 176.094 0.193 0.000 0.958 139 V CA 0.033 62.434 62.300 0.169 0.000 0.852 139 V CB 1.703 33.668 31.823 0.238 0.000 1.067 139 V HN 0.703 nan 8.190 nan 0.000 0.468 140 P HA -0.187 nan 4.420 nan 0.000 0.218 140 P C 1.350 178.592 177.300 -0.098 0.000 1.148 140 P CA 1.361 64.483 63.100 0.036 0.000 0.822 140 P CB 0.419 32.132 31.700 0.022 0.000 0.784 141 E N -0.159 119.888 120.200 -0.256 0.000 2.265 141 E HA -0.160 4.217 4.350 0.046 0.000 0.196 141 E C 0.774 177.039 176.600 -0.558 0.000 0.996 141 E CA 1.089 57.198 56.400 -0.485 0.000 0.832 141 E CB -0.861 28.400 29.700 -0.732 0.000 0.756 141 E HN 0.291 nan 8.360 nan 0.000 0.491 142 F N 1.681 121.607 119.950 -0.041 0.000 2.661 142 F HA 0.204 4.759 4.527 0.045 0.000 0.306 142 F C 0.999 176.492 175.800 -0.512 0.000 1.094 142 F CA -0.621 57.287 58.000 -0.154 0.000 1.254 142 F CB 0.107 39.091 39.000 -0.026 0.000 1.040 142 F HN -0.094 nan 8.300 nan 0.000 0.562 143 S N 0.416 115.885 115.700 -0.385 0.000 2.624 143 S HA 0.535 5.032 4.470 0.046 0.000 0.263 143 S C -2.500 171.892 174.600 -0.346 0.000 1.287 143 S CA -1.153 56.669 58.200 -0.630 0.000 0.990 143 S CB 0.609 63.681 63.200 -0.214 0.000 0.950 143 S HN -0.108 nan 8.310 nan 0.000 0.561 144 P HA 0.377 nan 4.420 nan 0.000 0.274 144 P C -1.262 175.796 177.300 -0.403 0.000 1.231 144 P CA -0.327 62.607 63.100 -0.277 0.000 0.790 144 P CB 0.116 31.729 31.700 -0.145 0.000 0.951 145 Y N -0.281 119.992 120.300 -0.045 0.000 2.457 145 Y HA 0.225 4.803 4.550 0.047 0.000 0.333 145 Y C 1.545 177.417 175.900 -0.047 0.000 1.119 145 Y CA -0.124 57.949 58.100 -0.044 0.000 1.143 145 Y CB 1.107 39.532 38.460 -0.059 0.000 1.230 145 Y HN 0.366 nan 8.280 nan 0.000 0.469 146 D N 0.457 120.933 120.400 0.128 0.000 2.240 146 D HA 0.072 4.740 4.640 0.046 0.000 0.206 146 D C -0.440 175.906 176.300 0.076 0.000 0.963 146 D CA 1.179 55.220 54.000 0.068 0.000 0.863 146 D CB 0.722 41.553 40.800 0.050 0.000 0.973 146 D HN 0.130 nan 8.370 nan 0.000 0.501 147 V N 1.824 121.794 119.914 0.093 0.000 2.888 147 V HA 0.262 4.410 4.120 0.046 0.000 0.309 147 V C -0.769 175.324 176.094 -0.001 0.000 1.114 147 V CA -0.794 61.547 62.300 0.068 0.000 0.940 147 V CB 3.176 35.064 31.823 0.108 0.000 1.021 147 V HN -0.077 nan 8.190 nan 0.000 0.426 148 I N 3.931 124.478 120.570 -0.038 0.000 2.354 148 I HA 0.406 4.603 4.170 0.046 0.000 0.286 148 I C -0.845 175.214 176.117 -0.096 0.000 1.007 148 I CA -0.263 60.923 61.300 -0.190 0.000 1.167 148 I CB 1.083 38.949 38.000 -0.224 0.000 1.320 148 I HN 0.555 nan 8.210 nan 0.000 0.458 149 F N 7.169 126.956 119.950 -0.271 0.000 2.347 149 F HA 0.460 5.017 4.527 0.050 0.000 0.366 149 F C -0.241 175.427 175.800 -0.221 0.000 1.107 149 F CA -0.577 57.319 58.000 -0.173 0.000 1.058 149 F CB 1.143 40.066 39.000 -0.128 0.000 1.236 149 F HN 0.115 nan 8.300 nan 0.000 0.456 150 V N 4.522 124.297 119.914 -0.231 0.000 2.370 150 V HA 0.261 4.408 4.120 0.046 0.000 0.279 150 V C 0.450 176.370 176.094 -0.290 0.000 1.029 150 V CA -0.333 61.838 62.300 -0.215 0.000 0.870 150 V CB 1.180 32.914 31.823 -0.148 0.000 0.984 150 V HN 0.798 nan 8.190 nan 0.000 0.451 151 T N 1.228 115.631 114.554 -0.252 0.000 3.308 151 T HA 0.508 4.886 4.350 0.046 0.000 0.270 151 T C -0.376 174.093 174.700 -0.385 0.000 0.992 151 T CA -0.406 61.421 62.100 -0.455 0.000 0.931 151 T CB 0.457 69.313 68.868 -0.020 0.000 1.142 151 T HN 0.484 nan 8.240 nan 0.000 0.525 152 V N 0.031 119.742 119.914 -0.338 0.000 3.000 152 V HA 0.776 4.924 4.120 0.046 0.000 0.300 152 V C -0.083 176.016 176.094 0.009 0.000 1.251 152 V CA -0.550 61.730 62.300 -0.033 0.000 0.972 152 V CB 1.943 33.804 31.823 0.064 0.000 1.065 152 V HN 0.569 nan 8.190 nan 0.000 0.431 153 G N 4.322 113.214 108.800 0.153 0.000 2.334 153 G HA2 0.513 4.501 3.960 0.046 0.000 0.261 153 G HA3 0.513 4.501 3.960 0.046 0.000 0.261 153 G C -0.332 174.650 174.900 0.136 0.000 1.257 153 G CA 0.478 45.681 45.100 0.171 0.000 0.935 153 G HN 1.525 nan 8.290 nan 0.000 0.480 154 V N 0.422 120.416 119.914 0.134 0.000 2.715 154 V HA 0.470 4.618 4.120 0.046 0.000 0.310 154 V C 0.377 176.509 176.094 0.064 0.000 1.054 154 V CA -0.955 61.411 62.300 0.110 0.000 0.928 154 V CB 2.235 34.159 31.823 0.169 0.000 1.007 154 V HN 0.450 nan 8.190 nan 0.000 0.437 155 D N 1.851 122.264 120.400 0.022 0.000 2.219 155 D HA 0.035 4.703 4.640 0.046 0.000 0.205 155 D C 0.715 176.985 176.300 -0.051 0.000 0.970 155 D CA 1.941 55.937 54.000 -0.007 0.000 0.851 155 D CB 0.286 41.077 40.800 -0.015 0.000 0.943 155 D HN 0.998 nan 8.370 nan 0.000 0.488 156 E N -2.399 117.746 120.200 -0.091 0.000 2.432 156 E HA 0.340 4.717 4.350 0.046 0.000 0.279 156 E C -1.518 174.920 176.600 -0.270 0.000 1.099 156 E CA -0.868 55.440 56.400 -0.154 0.000 0.859 156 E CB 1.200 30.801 29.700 -0.165 0.000 1.402 156 E HN -0.294 nan 8.360 nan 0.000 0.451 157 V N 2.214 121.968 119.914 -0.267 0.000 2.304 157 V HA 0.334 4.482 4.120 0.046 0.000 0.269 157 V C -2.188 173.635 176.094 -0.452 0.000 1.036 157 V CA -1.542 60.524 62.300 -0.389 0.000 0.840 157 V CB 0.556 32.345 31.823 -0.056 0.000 1.036 157 V HN 0.547 nan 8.190 nan 0.000 0.466 158 P HA 0.075 nan 4.420 nan 0.000 0.270 158 P C 0.929 178.010 177.300 -0.365 0.000 1.223 158 P CA -0.139 62.546 63.100 -0.692 0.000 0.785 158 P CB 0.829 31.764 31.700 -1.274 0.000 0.923 159 E N 0.807 120.941 120.200 -0.109 0.000 2.209 159 E HA -0.212 4.165 4.350 0.046 0.000 0.196 159 E C 1.215 177.802 176.600 -0.022 0.000 0.993 159 E CA 1.809 58.249 56.400 0.067 0.000 0.819 159 E CB -0.275 29.496 29.700 0.118 0.000 0.745 159 E HN 0.581 nan 8.360 nan 0.000 0.477 160 T N -1.436 113.025 114.554 -0.155 0.000 2.684 160 T HA -0.206 4.171 4.350 0.046 0.000 0.267 160 T C 1.463 176.248 174.700 0.142 0.000 1.036 160 T CA 1.324 63.406 62.100 -0.030 0.000 1.148 160 T CB -0.714 68.097 68.868 -0.095 0.000 0.863 160 T HN 0.287 nan 8.240 nan 0.000 0.436 161 W N 0.893 122.117 121.300 -0.127 0.000 2.358 161 W HA 0.193 4.879 4.660 0.043 0.000 0.303 161 W C 2.181 178.628 176.519 -0.120 0.000 1.208 161 W CA -0.955 56.322 57.345 -0.114 0.000 1.274 161 W CB -1.738 27.642 29.460 -0.134 0.000 1.138 161 W HN 0.248 nan 8.180 nan 0.000 0.515 162 F N 1.595 121.462 119.950 -0.138 0.000 2.095 162 F HA -0.253 4.301 4.527 0.045 0.000 0.298 162 F C 2.323 178.014 175.800 -0.181 0.000 1.104 162 F CA 2.535 60.320 58.000 -0.358 0.000 1.232 162 F CB -0.723 37.701 39.000 -0.960 0.000 0.987 162 F HN -0.277 nan 8.300 nan 0.000 0.475 163 T N -0.183 114.355 114.554 -0.028 0.000 2.788 163 T HA -0.214 4.163 4.350 0.046 0.000 0.268 163 T C 1.697 176.352 174.700 -0.076 0.000 1.044 163 T CA 1.626 63.694 62.100 -0.053 0.000 1.139 163 T CB -0.291 68.603 68.868 0.045 0.000 0.867 163 T HN 0.397 nan 8.240 nan 0.000 0.454 164 Q N -0.087 119.720 119.800 0.013 0.000 2.482 164 Q HA 0.210 4.578 4.340 0.046 0.000 0.209 164 Q C 0.020 176.074 176.000 0.090 0.000 0.961 164 Q CA -0.038 55.820 55.803 0.092 0.000 0.945 164 Q CB 0.044 28.937 28.738 0.258 0.000 1.012 164 Q HN 0.312 nan 8.270 nan 0.000 0.515 165 L N 1.057 122.247 121.223 -0.055 0.000 2.307 165 L HA 0.247 4.614 4.340 0.046 0.000 0.282 165 L C -0.481 176.293 176.870 -0.161 0.000 1.051 165 L CA -0.291 54.502 54.840 -0.078 0.000 0.804 165 L CB 0.981 42.953 42.059 -0.144 0.000 1.197 165 L HN -0.201 nan 8.230 nan 0.000 0.431 166 K N 2.251 122.597 120.400 -0.091 0.000 2.276 166 K HA 0.103 4.450 4.320 0.046 0.000 0.259 166 K C -0.308 176.224 176.600 -0.113 0.000 1.001 166 K CA -0.314 55.916 56.287 -0.096 0.000 0.927 166 K CB 0.444 32.912 32.500 -0.053 0.000 0.969 166 K HN 0.569 nan 8.250 nan 0.000 0.490 167 E N 0.263 120.405 120.200 -0.097 0.000 2.415 167 E HA 0.038 4.416 4.350 0.046 0.000 0.263 167 E C 0.736 177.319 176.600 -0.029 0.000 0.995 167 E CA 1.378 57.736 56.400 -0.070 0.000 0.915 167 E CB 0.240 29.918 29.700 -0.037 0.000 0.951 167 E HN 0.671 nan 8.360 nan 0.000 0.449 168 G N 2.621 111.417 108.800 -0.006 0.000 2.199 168 G HA2 -0.234 3.753 3.960 0.046 0.000 0.254 168 G HA3 -0.234 3.753 3.960 0.046 0.000 0.254 168 G C 0.606 175.519 174.900 0.021 0.000 0.982 168 G CA 0.056 45.167 45.100 0.018 0.000 0.632 168 G HN 0.936 nan 8.290 nan 0.000 0.529 169 G N -0.424 108.377 108.800 0.001 0.000 2.636 169 G HA2 0.565 4.553 3.960 0.046 0.000 0.246 169 G HA3 0.565 4.553 3.960 0.046 0.000 0.246 169 G C 0.044 174.970 174.900 0.043 0.000 1.216 169 G CA -0.103 45.007 45.100 0.017 0.000 0.854 169 G HN 0.510 nan 8.290 nan 0.000 0.572 170 R N -1.629 118.907 120.500 0.060 0.000 2.832 170 R HA 0.660 5.028 4.340 0.046 0.000 0.271 170 R C -0.847 175.503 176.300 0.083 0.000 0.996 170 R CA -0.619 55.530 56.100 0.082 0.000 0.977 170 R CB 2.331 32.678 30.300 0.078 0.000 1.168 170 R HN 0.322 nan 8.270 nan 0.000 0.482 171 V N 2.692 122.678 119.914 0.119 0.000 2.577 171 V HA 0.468 4.616 4.120 0.046 0.000 0.303 171 V C -1.124 175.002 176.094 0.053 0.000 1.042 171 V CA -0.770 61.600 62.300 0.117 0.000 0.872 171 V CB 1.902 33.874 31.823 0.248 0.000 0.998 171 V HN 0.589 nan 8.190 nan 0.000 0.423 172 I N 5.752 126.250 120.570 -0.119 0.000 2.389 172 I HA 0.800 4.998 4.170 0.046 0.000 0.288 172 I C -0.878 175.057 176.117 -0.303 0.000 0.999 172 I CA -0.302 60.790 61.300 -0.348 0.000 1.129 172 I CB 1.533 39.114 38.000 -0.699 0.000 1.288 172 I HN 0.438 nan 8.210 nan 0.000 0.444 173 V N 9.589 129.423 119.914 -0.133 0.000 2.851 173 V HA 0.727 4.875 4.120 0.046 0.000 0.307 173 V C -2.773 173.413 176.094 0.153 0.000 1.129 173 V CA -1.517 60.803 62.300 0.033 0.000 0.932 173 V CB 2.972 34.933 31.823 0.230 0.000 1.024 173 V HN 0.695 nan 8.190 nan 0.000 0.426 174 P HA 0.447 nan 4.420 nan 0.000 0.297 174 P C -1.127 176.324 177.300 0.251 0.000 1.331 174 P CA -0.353 62.902 63.100 0.258 0.000 0.803 174 P CB 1.324 33.211 31.700 0.312 0.000 0.929 175 I N 3.549 124.303 120.570 0.307 0.000 2.392 175 I HA 0.223 4.421 4.170 0.046 0.000 0.295 175 I C 0.673 176.894 176.117 0.173 0.000 0.985 175 I CA -0.730 60.701 61.300 0.219 0.000 1.221 175 I CB 0.875 38.995 38.000 0.201 0.000 1.366 175 I HN 0.221 nan 8.210 nan 0.000 0.467 176 N N 5.974 124.744 118.700 0.116 0.000 2.415 176 N HA 0.095 4.862 4.740 0.046 0.000 0.250 176 N C -0.293 175.253 175.510 0.060 0.000 1.127 176 N CA -0.344 52.768 53.050 0.102 0.000 0.945 176 N CB 0.994 39.535 38.487 0.091 0.000 1.196 176 N HN 0.353 nan 8.380 nan 0.000 0.499 177 L N 3.702 124.963 121.223 0.062 0.000 2.512 177 L HA 0.195 4.563 4.340 0.046 0.000 0.247 177 L C 1.227 178.128 176.870 0.052 0.000 1.204 177 L CA -0.027 54.819 54.840 0.010 0.000 1.153 177 L CB -0.044 42.008 42.059 -0.011 0.000 1.415 177 L HN 0.295 nan 8.230 nan 0.000 0.406 178 K N 1.306 121.744 120.400 0.064 0.000 2.103 178 K HA -0.168 4.179 4.320 0.046 0.000 0.207 178 K C 1.608 178.278 176.600 0.117 0.000 1.048 178 K CA 1.738 58.083 56.287 0.097 0.000 0.930 178 K CB -0.298 32.266 32.500 0.106 0.000 0.716 178 K HN 0.605 nan 8.250 nan 0.000 0.444 179 L N -0.500 120.780 121.223 0.096 0.000 2.450 179 L HA -0.029 4.338 4.340 0.046 0.000 0.224 179 L C 1.572 178.543 176.870 0.168 0.000 1.149 179 L CA 1.468 56.377 54.840 0.114 0.000 0.816 179 L CB -0.461 41.501 42.059 -0.162 0.000 0.932 179 L HN 0.021 nan 8.230 nan 0.000 0.449 180 S N -2.337 113.449 115.700 0.144 0.000 2.701 180 S HA 0.294 4.792 4.470 0.046 0.000 0.242 180 S C 0.619 175.305 174.600 0.143 0.000 1.025 180 S CA -0.646 57.676 58.200 0.203 0.000 1.016 180 S CB -0.085 63.260 63.200 0.243 0.000 0.977 180 S HN 0.384 nan 8.310 nan 0.000 0.546 181 R N 0.894 121.466 120.500 0.121 0.000 3.333 181 R HA -0.134 4.234 4.340 0.046 0.000 0.256 181 R C -0.659 175.709 176.300 0.114 0.000 1.010 181 R CA 0.691 56.855 56.100 0.107 0.000 0.680 181 R CB -1.902 28.453 30.300 0.092 0.000 1.102 181 R HN 0.639 nan 8.270 nan 0.000 0.440 182 R N -0.145 120.431 120.500 0.126 0.000 2.867 182 R HA 0.382 4.749 4.340 0.046 0.000 0.268 182 R C -0.196 176.197 176.300 0.156 0.000 1.014 182 R CA -0.786 55.402 56.100 0.146 0.000 0.946 182 R CB 1.591 31.997 30.300 0.177 0.000 1.208 182 R HN 0.148 nan 8.270 nan 0.000 0.477 183 Q N 2.157 122.067 119.800 0.182 0.000 3.122 183 Q HA 0.285 4.652 4.340 0.046 0.000 0.282 183 Q C -2.497 173.650 176.000 0.245 0.000 0.947 183 Q CA -1.821 54.107 55.803 0.209 0.000 0.812 183 Q CB 1.429 30.297 28.738 0.215 0.000 1.333 183 Q HN 0.275 nan 8.270 nan 0.000 0.430 184 P HA 0.209 nan 4.420 nan 0.000 0.275 184 P C -1.062 176.315 177.300 0.129 0.000 1.227 184 P CA -0.042 63.222 63.100 0.273 0.000 0.781 184 P CB 1.508 33.422 31.700 0.357 0.000 0.906 185 A N 3.206 125.977 122.820 -0.081 0.000 2.324 185 A HA 0.760 5.107 4.320 0.046 0.000 0.330 185 A C -0.982 176.321 177.584 -0.469 0.000 1.165 185 A CA -0.448 51.558 52.037 -0.052 0.000 0.813 185 A CB 0.343 19.423 19.000 0.133 0.000 1.197 185 A HN 0.398 nan 8.150 nan 0.000 0.484 186 F N 0.473 120.310 119.950 -0.187 0.000 2.593 186 F HA 0.652 5.214 4.527 0.058 0.000 0.320 186 F C -0.360 175.105 175.800 -0.557 0.000 1.060 186 F CA -0.956 56.785 58.000 -0.432 0.000 0.940 186 F CB 2.104 40.735 39.000 -0.614 0.000 1.268 186 F HN 0.418 nan 8.300 nan 0.000 0.475 187 L N 2.526 123.457 121.223 -0.486 0.000 2.325 187 L HA 0.687 5.055 4.340 0.046 0.000 0.281 187 L C -1.773 174.824 176.870 -0.455 0.000 1.004 187 L CA -0.381 54.227 54.840 -0.387 0.000 0.823 187 L CB 0.453 42.306 42.059 -0.343 0.000 1.236 187 L HN 0.404 nan 8.230 nan 0.000 0.415 188 F N 3.582 123.535 119.950 0.005 0.000 2.579 188 F HA 0.644 5.200 4.527 0.049 0.000 0.324 188 F C -0.055 175.757 175.800 0.020 0.000 1.058 188 F CA -0.701 57.310 58.000 0.019 0.000 0.944 188 F CB 1.866 40.895 39.000 0.047 0.000 1.245 188 F HN 0.347 nan 8.300 nan 0.000 0.477 189 K N 1.765 122.313 120.400 0.248 0.000 2.378 189 K HA 0.364 4.712 4.320 0.046 0.000 0.252 189 K C -1.150 175.548 176.600 0.164 0.000 0.931 189 K CA -0.880 55.497 56.287 0.150 0.000 0.794 189 K CB 1.802 34.359 32.500 0.095 0.000 1.181 189 K HN 0.661 nan 8.250 nan 0.000 0.425 190 K N 3.582 124.050 120.400 0.112 0.000 2.297 190 K HA 0.104 4.452 4.320 0.046 0.000 0.286 190 K C -0.971 175.699 176.600 0.117 0.000 1.053 190 K CA -0.146 56.206 56.287 0.110 0.000 0.940 190 K CB 0.693 33.147 32.500 -0.077 0.000 1.019 190 K HN 0.491 nan 8.250 nan 0.000 0.475 191 K N 4.665 125.195 120.400 0.216 0.000 2.752 191 K HA 0.067 4.414 4.320 0.046 0.000 0.199 191 K C -1.331 175.456 176.600 0.312 0.000 1.069 191 K CA -0.618 55.796 56.287 0.212 0.000 1.033 191 K CB 0.587 33.213 32.500 0.210 0.000 1.229 191 K HN 0.716 nan 8.250 nan 0.000 0.572 192 D N 3.738 124.287 120.400 0.250 0.000 2.730 192 D HA -0.104 4.564 4.640 0.046 0.000 0.225 192 D C -1.505 174.954 176.300 0.266 0.000 1.107 192 D CA -0.275 53.905 54.000 0.301 0.000 0.837 192 D CB 0.987 41.881 40.800 0.158 0.000 1.171 192 D HN 0.318 nan 8.370 nan 0.000 0.498 193 P HA 0.122 nan 4.420 nan 0.000 0.243 193 P C -1.227 175.904 177.300 -0.282 0.000 1.672 193 P CA -0.147 62.958 63.100 0.007 0.000 1.000 193 P CB -0.183 31.382 31.700 -0.225 0.000 1.562 194 Y N -0.786 119.672 120.300 0.265 0.000 2.570 194 Y HA 0.478 5.055 4.550 0.045 0.000 0.345 194 Y C 0.418 176.486 175.900 0.280 0.000 1.014 194 Y CA -1.201 57.001 58.100 0.171 0.000 1.063 194 Y CB 1.850 40.398 38.460 0.146 0.000 1.272 194 Y HN -0.262 nan 8.280 nan 0.000 0.477 195 L N 2.779 124.196 121.223 0.323 0.000 2.298 195 L HA 0.591 4.959 4.340 0.046 0.000 0.284 195 L C -1.247 175.721 176.870 0.164 0.000 1.013 195 L CA -0.899 54.053 54.840 0.188 0.000 0.824 195 L CB 1.263 43.239 42.059 -0.138 0.000 1.221 195 L HN 0.353 nan 8.230 nan 0.000 0.418 196 V N 2.956 122.998 119.914 0.215 0.000 2.417 196 V HA 0.892 5.039 4.120 0.046 0.000 0.291 196 V C 0.432 176.650 176.094 0.206 0.000 1.024 196 V CA -0.283 62.052 62.300 0.058 0.000 0.861 196 V CB 1.258 33.014 31.823 -0.112 0.000 0.985 196 V HN 0.938 nan 8.190 nan 0.000 0.436 197 G N 4.033 112.947 108.800 0.191 0.000 2.554 197 G HA2 0.522 4.509 3.960 0.046 0.000 0.306 197 G HA3 0.522 4.509 3.960 0.046 0.000 0.306 197 G C -1.815 173.026 174.900 -0.097 0.000 1.320 197 G CA -0.699 44.384 45.100 -0.029 0.000 0.800 197 G HN 0.514 nan 8.290 nan 0.000 0.481 198 N N -1.044 117.539 118.700 -0.196 0.000 2.416 198 N HA 0.310 5.078 4.740 0.046 0.000 0.276 198 N C -1.577 173.896 175.510 -0.061 0.000 1.261 198 N CA -0.555 52.467 53.050 -0.047 0.000 0.790 198 N CB 2.693 41.125 38.487 -0.093 0.000 1.554 198 N HN 0.599 nan 8.380 nan 0.000 0.481 199 Y N 1.413 121.643 120.300 -0.116 0.000 2.497 199 Y HA 0.068 4.633 4.550 0.025 0.000 0.334 199 Y C 0.854 176.483 175.900 -0.453 0.000 1.199 199 Y CA 0.787 58.579 58.100 -0.513 0.000 1.425 199 Y CB 0.679 38.927 38.460 -0.353 0.000 1.291 199 Y HN 0.386 nan 8.280 nan 0.000 0.562 200 K N 5.349 124.990 120.400 -1.265 0.000 2.354 200 K HA 0.316 4.663 4.320 0.046 0.000 0.210 200 K C -0.668 175.273 176.600 -1.099 0.000 1.184 200 K CA 0.952 56.619 56.287 -1.033 0.000 0.880 200 K CB 0.012 31.993 32.500 -0.865 0.000 1.328 200 K HN 0.808 nan 8.250 nan 0.000 0.466 201 L N -1.607 118.965 121.223 -1.085 0.000 2.999 201 L HA 0.484 4.851 4.340 0.046 0.000 0.274 201 L C -1.499 175.270 176.870 -0.167 0.000 1.044 201 L CA -1.043 53.482 54.840 -0.525 0.000 0.943 201 L CB 1.672 43.681 42.059 -0.083 0.000 1.522 201 L HN -0.257 nan 8.230 nan 0.000 0.400 202 E N 1.816 122.071 120.200 0.091 0.000 2.331 202 E HA 0.511 4.888 4.350 0.046 0.000 0.272 202 E C -0.450 176.221 176.600 0.119 0.000 1.036 202 E CA 0.032 56.532 56.400 0.166 0.000 0.864 202 E CB 1.840 31.639 29.700 0.164 0.000 1.035 202 E HN 0.766 nan 8.360 nan 0.000 0.408 203 T N -0.536 114.106 114.554 0.146 0.000 2.888 203 T HA 0.617 4.995 4.350 0.046 0.000 0.288 203 T C 0.316 175.029 174.700 0.022 0.000 1.063 203 T CA -1.040 61.100 62.100 0.067 0.000 1.010 203 T CB 1.488 70.499 68.868 0.237 0.000 1.214 203 T HN 0.368 nan 8.240 nan 0.000 0.533 204 R N 0.127 120.522 120.500 -0.176 0.000 2.834 204 R HA 0.313 4.680 4.340 0.046 0.000 0.362 204 R C -0.968 175.261 176.300 -0.118 0.000 1.147 204 R CA -0.404 55.640 56.100 -0.093 0.000 1.125 204 R CB -0.008 30.239 30.300 -0.090 0.000 1.361 204 R HN 0.460 nan 8.270 nan 0.000 0.598 205 F N 0.792 120.794 119.950 0.086 0.000 2.403 205 F HA 0.259 4.814 4.527 0.048 0.000 0.320 205 F C 1.484 177.353 175.800 0.115 0.000 1.176 205 F CA -0.516 57.539 58.000 0.091 0.000 1.206 205 F CB 0.477 39.538 39.000 0.102 0.000 1.235 205 F HN -0.085 nan 8.300 nan 0.000 0.565 206 I N 1.131 121.907 120.570 0.342 0.000 2.752 206 I HA -0.028 4.169 4.170 0.046 0.000 0.287 206 I C 0.356 176.621 176.117 0.246 0.000 1.188 206 I CA 0.249 61.711 61.300 0.270 0.000 1.427 206 I CB 0.293 38.451 38.000 0.264 0.000 1.365 206 I HN 0.511 nan 8.210 nan 0.000 0.585 207 T N 6.112 120.788 114.554 0.204 0.000 2.832 207 T HA 0.351 4.729 4.350 0.046 0.000 0.296 207 T C 0.364 175.157 174.700 0.155 0.000 0.968 207 T CA -0.612 61.590 62.100 0.171 0.000 1.107 207 T CB 1.014 69.968 68.868 0.144 0.000 0.916 207 T HN 0.701 nan 8.240 nan 0.000 0.517 208 A N 2.992 125.890 122.820 0.130 0.000 2.425 208 A HA 0.609 4.956 4.320 0.046 0.000 0.242 208 A C 0.956 178.588 177.584 0.080 0.000 1.077 208 A CA -0.106 51.992 52.037 0.102 0.000 0.781 208 A CB -0.026 19.019 19.000 0.074 0.000 1.020 208 A HN 0.958 nan 8.150 nan 0.000 0.494 209 G N -0.740 108.101 108.800 0.067 0.000 2.795 209 G HA2 0.683 4.670 3.960 0.046 0.000 0.267 209 G HA3 0.683 4.670 3.960 0.046 0.000 0.267 209 G C 0.675 175.497 174.900 -0.130 0.000 1.362 209 G CA 0.034 45.181 45.100 0.078 0.000 1.048 209 G HN 2.235 nan 8.290 nan 0.000 0.547 210 G N -0.298 108.453 108.800 -0.082 0.000 2.575 210 G HA2 -0.324 3.663 3.960 0.046 0.000 0.267 210 G HA3 -0.324 3.663 3.960 0.046 0.000 0.267 210 G C 0.825 175.610 174.900 -0.190 0.000 1.264 210 G CA 0.557 45.514 45.100 -0.238 0.000 0.935 210 G HN 0.822 nan 8.290 nan 0.000 0.568 211 N N 0.081 118.617 118.700 -0.273 0.000 2.571 211 N HA 0.148 4.916 4.740 0.046 0.000 0.189 211 N C 1.891 177.269 175.510 -0.221 0.000 1.154 211 N CA 0.242 53.072 53.050 -0.366 0.000 0.907 211 N CB -0.048 37.940 38.487 -0.832 0.000 0.977 211 N HN 0.403 nan 8.380 nan 0.000 0.449 212 L N -1.050 120.101 121.223 -0.120 0.000 2.607 212 L HA 0.221 4.589 4.340 0.046 0.000 0.228 212 L C 1.436 178.294 176.870 -0.020 0.000 1.123 212 L CA 0.011 54.835 54.840 -0.027 0.000 0.890 212 L CB 0.486 42.560 42.059 0.025 0.000 1.103 212 L HN 0.155 nan 8.230 nan 0.000 0.468 213 G N -0.433 108.344 108.800 -0.038 0.000 4.008 213 G HA2 -0.022 3.965 3.960 0.046 0.000 0.278 213 G HA3 -0.022 3.965 3.960 0.046 0.000 0.278 213 G C 0.303 175.200 174.900 -0.005 0.000 1.021 213 G CA -0.145 44.955 45.100 0.001 0.000 0.833 213 G HN 0.343 nan 8.290 nan 0.000 0.454 214 N N 0.389 119.066 118.700 -0.040 0.000 2.365 214 N HA 0.125 4.893 4.740 0.046 0.000 0.257 214 N C 1.250 176.730 175.510 -0.049 0.000 1.287 214 N CA -0.563 52.465 53.050 -0.037 0.000 0.882 214 N CB 0.345 38.801 38.487 -0.051 0.000 1.250 214 N HN 0.072 nan 8.380 nan 0.000 0.507 215 L N 0.757 121.956 121.223 -0.040 0.000 2.012 215 L HA 0.057 4.425 4.340 0.046 0.000 0.210 215 L C 1.797 178.659 176.870 -0.013 0.000 1.073 215 L CA 1.600 56.416 54.840 -0.039 0.000 0.748 215 L CB -0.557 41.484 42.059 -0.031 0.000 0.891 215 L HN 0.271 nan 8.230 nan 0.000 0.431 216 L N -0.796 120.437 121.223 0.017 0.000 2.013 216 L HA -0.263 4.105 4.340 0.046 0.000 0.212 216 L C 2.561 179.437 176.870 0.010 0.000 1.073 216 L CA 1.546 56.409 54.840 0.040 0.000 0.753 216 L CB -0.593 41.504 42.059 0.063 0.000 0.890 216 L HN 0.263 nan 8.230 nan 0.000 0.432 217 E N -0.184 120.013 120.200 -0.005 0.000 2.051 217 E HA -0.181 4.197 4.350 0.046 0.000 0.192 217 E C 2.266 178.847 176.600 -0.031 0.000 0.991 217 E CA 1.124 57.514 56.400 -0.018 0.000 0.799 217 E CB -0.151 29.538 29.700 -0.018 0.000 0.748 217 E HN 0.295 nan 8.360 nan 0.000 0.449 218 R N 0.370 120.843 120.500 -0.046 0.000 2.081 218 R HA -0.028 4.340 4.340 0.046 0.000 0.235 218 R C 1.658 177.928 176.300 -0.049 0.000 1.131 218 R CA 1.188 57.252 56.100 -0.061 0.000 0.960 218 R CB -0.278 29.963 30.300 -0.097 0.000 0.856 218 R HN 0.153 nan 8.270 nan 0.000 0.436 219 N N 0.756 119.435 118.700 -0.035 0.000 2.520 219 N HA -0.090 4.678 4.740 0.046 0.000 0.185 219 N C 1.422 176.913 175.510 -0.031 0.000 1.068 219 N CA 0.789 53.821 53.050 -0.030 0.000 0.911 219 N CB -0.091 38.391 38.487 -0.009 0.000 0.961 219 N HN 0.229 nan 8.380 nan 0.000 0.446 220 R N 0.812 121.294 120.500 -0.030 0.000 2.120 220 R HA 0.009 4.377 4.340 0.046 0.000 0.234 220 R C 1.592 177.856 176.300 -0.060 0.000 1.123 220 R CA 0.918 56.991 56.100 -0.045 0.000 0.975 220 R CB -0.016 30.259 30.300 -0.042 0.000 0.866 220 R HN 0.260 nan 8.270 nan 0.000 0.446 221 K N 0.505 120.874 120.400 -0.052 0.000 2.362 221 K HA -0.042 4.306 4.320 0.046 0.000 0.200 221 K C 1.683 178.252 176.600 -0.053 0.000 1.046 221 K CA 0.724 56.980 56.287 -0.052 0.000 0.952 221 K CB 0.096 32.569 32.500 -0.045 0.000 0.753 221 K HN 0.203 nan 8.250 nan 0.000 0.466 222 L N 0.906 122.097 121.223 -0.053 0.000 2.509 222 L HA 0.069 4.436 4.340 0.046 0.000 0.222 222 L C 0.632 177.473 176.870 -0.048 0.000 1.123 222 L CA -0.088 54.722 54.840 -0.049 0.000 0.856 222 L CB -0.109 41.914 42.059 -0.060 0.000 0.985 222 L HN 0.100 nan 8.230 nan 0.000 0.456 223 L N 1.155 122.337 121.223 -0.069 0.000 2.453 223 L HA 0.123 4.490 4.340 0.046 0.000 0.272 223 L C 0.289 177.109 176.870 -0.082 0.000 1.182 223 L CA 0.476 55.268 54.840 -0.081 0.000 0.858 223 L CB 0.215 42.179 42.059 -0.158 0.000 1.120 223 L HN 0.190 nan 8.230 nan 0.000 0.474 224 R N 1.965 122.437 120.500 -0.048 0.000 2.867 224 R HA 0.347 4.715 4.340 0.046 0.000 0.268 224 R C -1.028 175.066 176.300 -0.344 0.000 1.014 224 R CA -0.974 54.989 56.100 -0.228 0.000 0.946 224 R CB 2.153 32.248 30.300 -0.343 0.000 1.208 224 R HN 0.530 nan 8.270 nan 0.000 0.477 225 E N 1.841 121.764 120.200 -0.462 0.000 2.229 225 E HA 0.303 4.680 4.350 0.046 0.000 0.283 225 E C -1.310 174.975 176.600 -0.525 0.000 1.030 225 E CA -0.142 56.050 56.400 -0.346 0.000 0.836 225 E CB 0.525 30.091 29.700 -0.223 0.000 1.068 225 E HN 0.249 nan 8.360 nan 0.000 0.401 226 F N 3.783 123.749 119.950 0.027 0.000 2.588 226 F HA 0.421 4.975 4.527 0.046 0.000 0.314 226 F C -2.068 173.845 175.800 0.189 0.000 1.069 226 F CA -2.347 55.709 58.000 0.093 0.000 0.931 226 F CB 1.575 40.642 39.000 0.112 0.000 1.260 226 F HN 0.407 nan 8.300 nan 0.000 0.465 227 P HA 0.067 nan 4.420 nan 0.000 0.271 227 P C -0.680 176.818 177.300 0.329 0.000 1.218 227 P CA -0.232 63.046 63.100 0.296 0.000 0.780 227 P CB 0.381 32.190 31.700 0.182 0.000 0.901 228 F N 3.069 123.116 119.950 0.161 0.000 2.572 228 F HA 0.053 4.607 4.527 0.045 0.000 0.370 228 F C 1.275 176.998 175.800 -0.129 0.000 1.103 228 F CA 0.428 58.340 58.000 -0.145 0.000 1.286 228 F CB 0.297 39.205 39.000 -0.152 0.000 1.105 228 F HN 0.267 nan 8.300 nan 0.000 0.583 229 N N 3.969 121.998 118.700 -1.119 0.000 2.638 229 N HA 0.164 4.931 4.740 0.046 0.000 0.220 229 N C -0.496 174.332 175.510 -1.138 0.000 1.031 229 N CA 0.774 53.336 53.050 -0.813 0.000 1.062 229 N CB 0.348 38.547 38.487 -0.479 0.000 1.406 229 N HN 0.800 nan 8.380 nan 0.000 0.495 230 R N -0.762 118.993 120.500 -1.242 0.000 2.741 230 R HA 0.419 4.786 4.340 0.046 0.000 0.274 230 R C -1.463 174.625 176.300 -0.354 0.000 1.029 230 R CA -0.755 54.914 56.100 -0.718 0.000 0.880 230 R CB 0.992 31.098 30.300 -0.322 0.000 1.264 230 R HN -0.020 nan 8.270 nan 0.000 0.465 231 E N 0.634 120.826 120.200 -0.014 0.000 2.244 231 E HA 0.616 4.993 4.350 0.046 0.000 0.266 231 E C -1.064 175.542 176.600 0.010 0.000 0.914 231 E CA -1.006 55.435 56.400 0.068 0.000 0.794 231 E CB 1.930 31.729 29.700 0.165 0.000 1.210 231 E HN 0.413 nan 8.360 nan 0.000 0.414 232 I N 3.326 123.904 120.570 0.013 0.000 2.607 232 I HA 0.224 4.422 4.170 0.046 0.000 0.290 232 I C -0.600 175.532 176.117 0.026 0.000 1.129 232 I CA -0.758 60.544 61.300 0.004 0.000 1.042 232 I CB 1.618 39.607 38.000 -0.018 0.000 1.242 232 I HN 0.394 nan 8.210 nan 0.000 0.421 233 L N 5.661 126.898 121.223 0.024 0.000 2.453 233 L HA 0.201 4.568 4.340 0.046 0.000 0.272 233 L C -0.578 176.318 176.870 0.043 0.000 1.182 233 L CA -0.021 54.839 54.840 0.033 0.000 0.858 233 L CB 0.551 42.622 42.059 0.020 0.000 1.120 233 L HN 0.372 nan 8.230 nan 0.000 0.474 234 L N 4.765 126.028 121.223 0.067 0.000 2.376 234 L HA 0.507 4.874 4.340 0.046 0.000 0.275 234 L C -0.595 176.344 176.870 0.115 0.000 0.987 234 L CA -0.207 54.693 54.840 0.101 0.000 0.828 234 L CB 1.827 43.969 42.059 0.139 0.000 1.249 234 L HN 0.299 nan 8.230 nan 0.000 0.409 235 V N 6.413 126.393 119.914 0.109 0.000 2.743 235 V HA 0.517 4.665 4.120 0.046 0.000 0.301 235 V C 0.511 176.736 176.094 0.218 0.000 1.057 235 V CA -0.408 61.909 62.300 0.028 0.000 1.006 235 V CB 1.003 32.671 31.823 -0.259 0.000 1.024 235 V HN 0.870 nan 8.190 nan 0.000 0.473 236 R N 3.229 123.832 120.500 0.172 0.000 3.251 236 R HA -0.191 4.176 4.340 0.046 0.000 0.249 236 R C 1.630 178.152 176.300 0.371 0.000 0.949 236 R CA 0.673 56.948 56.100 0.292 0.000 0.645 236 R CB -2.050 28.480 30.300 0.383 0.000 1.065 236 R HN 1.069 nan 8.270 nan 0.000 0.452 237 S N -1.034 114.823 115.700 0.263 0.000 2.374 237 S HA -0.305 4.193 4.470 0.046 0.000 0.227 237 S C 1.705 176.384 174.600 0.130 0.000 1.037 237 S CA 1.645 59.980 58.200 0.225 0.000 1.024 237 S CB -0.298 63.030 63.200 0.214 0.000 0.861 237 S HN 0.744 nan 8.310 nan 0.000 0.456 238 H N 1.745 120.844 119.070 0.049 0.000 2.353 238 H HA 0.040 4.620 4.556 0.039 0.000 0.300 238 H C 1.850 177.143 175.328 -0.057 0.000 1.090 238 H CA 1.931 57.959 56.048 -0.035 0.000 1.327 238 H CB -0.330 29.433 29.762 0.001 0.000 1.383 238 H HN 0.332 nan 8.280 nan 0.000 0.508 239 I N -0.261 120.333 120.570 0.040 0.000 2.315 239 I HA -0.226 3.971 4.170 0.046 0.000 0.248 239 I C 2.127 178.094 176.117 -0.250 0.000 1.117 239 I CA 1.034 62.341 61.300 0.012 0.000 1.404 239 I CB -1.257 36.937 38.000 0.324 0.000 1.071 239 I HN 0.287 nan 8.210 nan 0.000 0.419 240 F N 1.466 121.073 119.950 -0.571 0.000 2.206 240 F HA -0.111 4.442 4.527 0.044 0.000 0.298 240 F C 2.420 177.802 175.800 -0.695 0.000 1.090 240 F CA 1.091 58.547 58.000 -0.907 0.000 1.323 240 F CB -0.357 38.144 39.000 -0.831 0.000 1.028 240 F HN -0.202 nan 8.300 nan 0.000 0.492 241 V N 0.487 120.000 119.914 -0.668 0.000 2.407 241 V HA -0.288 3.860 4.120 0.046 0.000 0.248 241 V C 2.221 177.863 176.094 -0.754 0.000 1.055 241 V CA 2.213 63.975 62.300 -0.896 0.000 1.049 241 V CB -0.678 30.663 31.823 -0.804 0.000 0.662 241 V HN 0.336 nan 8.190 nan 0.000 0.455 242 E N 0.004 119.824 120.200 -0.632 0.000 2.085 242 E HA -0.219 4.158 4.350 0.046 0.000 0.194 242 E C 2.243 178.568 176.600 -0.459 0.000 0.994 242 E CA 1.323 57.434 56.400 -0.482 0.000 0.801 242 E CB -0.232 29.306 29.700 -0.269 0.000 0.743 242 E HN 0.496 nan 8.360 nan 0.000 0.453 243 L N 0.548 121.474 121.223 -0.496 0.000 2.083 243 L HA -0.170 4.198 4.340 0.046 0.000 0.209 243 L C 2.448 178.984 176.870 -0.558 0.000 1.083 243 L CA 0.629 55.180 54.840 -0.482 0.000 0.752 243 L CB -0.223 41.501 42.059 -0.557 0.000 0.899 243 L HN 0.039 nan 8.230 nan 0.000 0.433 244 V N -0.320 119.146 119.914 -0.747 0.000 2.427 244 V HA -0.285 3.862 4.120 0.046 0.000 0.248 244 V C 2.260 178.140 176.094 -0.356 0.000 1.051 244 V CA 1.909 63.849 62.300 -0.599 0.000 1.048 244 V CB -0.466 30.939 31.823 -0.697 0.000 0.666 244 V HN 0.507 nan 8.190 nan 0.000 0.456 245 D N 0.403 120.578 120.400 -0.375 0.000 2.092 245 D HA -0.163 4.505 4.640 0.046 0.000 0.193 245 D C 2.029 178.175 176.300 -0.256 0.000 0.994 245 D CA 1.688 55.531 54.000 -0.263 0.000 0.828 245 D CB -0.158 40.465 40.800 -0.294 0.000 0.963 245 D HN 0.394 nan 8.370 nan 0.000 0.450 246 L N -0.310 120.719 121.223 -0.324 0.000 2.072 246 L HA -0.069 4.299 4.340 0.046 0.000 0.205 246 L C 2.727 179.421 176.870 -0.294 0.000 1.079 246 L CA 0.557 55.192 54.840 -0.342 0.000 0.752 246 L CB -0.243 41.555 42.059 -0.436 0.000 0.906 246 L HN 0.080 nan 8.230 nan 0.000 0.436 247 L N -0.934 120.130 121.223 -0.265 0.000 2.127 247 L HA -0.081 4.286 4.340 0.046 0.000 0.203 247 L C 2.706 179.464 176.870 -0.186 0.000 1.080 247 L CA 1.567 56.281 54.840 -0.211 0.000 0.768 247 L CB -0.551 41.400 42.059 -0.180 0.000 0.924 247 L HN 0.395 nan 8.230 nan 0.000 0.444 248 T N -3.923 110.541 114.554 -0.151 0.000 3.044 248 T HA 0.017 4.395 4.350 0.046 0.000 0.255 248 T C 1.151 175.815 174.700 -0.061 0.000 1.073 248 T CA 0.009 62.085 62.100 -0.040 0.000 1.125 248 T CB 0.105 69.053 68.868 0.135 0.000 0.908 248 T HN 0.137 nan 8.240 nan 0.000 0.480 249 R N 0.314 120.753 120.500 -0.101 0.000 3.863 249 R HA -0.135 4.233 4.340 0.046 0.000 0.313 249 R C 0.738 177.012 176.300 -0.044 0.000 1.202 249 R CA 1.126 57.163 56.100 -0.106 0.000 0.852 249 R CB -2.176 28.019 30.300 -0.175 0.000 1.292 249 R HN 0.494 nan 8.270 nan 0.000 0.519 250 R N -0.277 120.242 120.500 0.031 0.000 2.577 250 R HA 0.223 4.591 4.340 0.046 0.000 0.344 250 R C -0.198 176.146 176.300 0.073 0.000 1.037 250 R CA -0.572 55.540 56.100 0.020 0.000 1.102 250 R CB 0.526 30.807 30.300 -0.031 0.000 1.313 250 R HN -0.020 nan 8.270 nan 0.000 0.561 251 L N 0.459 121.751 121.223 0.114 0.000 2.371 251 L HA 0.303 4.671 4.340 0.046 0.000 0.272 251 L C 0.114 177.094 176.870 0.184 0.000 1.124 251 L CA 0.931 55.885 54.840 0.191 0.000 0.816 251 L CB 1.521 43.654 42.059 0.123 0.000 1.129 251 L HN -0.083 nan 8.230 nan 0.000 0.448 252 T N 2.272 116.982 114.554 0.260 0.000 2.681 252 T HA 0.771 5.149 4.350 0.046 0.000 0.296 252 T C -1.790 173.033 174.700 0.204 0.000 1.157 252 T CA -0.297 61.915 62.100 0.186 0.000 1.025 252 T CB 1.284 70.215 68.868 0.105 0.000 1.441 252 T HN 0.775 nan 8.240 nan 0.000 0.504 253 E N 0.861 121.091 120.200 0.051 0.000 2.372 253 E HA 0.653 5.031 4.350 0.046 0.000 0.279 253 E C -1.838 174.763 176.600 0.001 0.000 0.946 253 E CA -0.802 55.545 56.400 -0.089 0.000 0.769 253 E CB 1.013 30.309 29.700 -0.673 0.000 1.230 253 E HN 0.427 nan 8.360 nan 0.000 0.442 254 I N 2.349 122.982 120.570 0.105 0.000 2.478 254 I HA 0.304 4.501 4.170 0.046 0.000 0.287 254 I C -0.577 175.573 176.117 0.056 0.000 1.042 254 I CA -0.482 60.863 61.300 0.075 0.000 1.067 254 I CB 1.435 39.488 38.000 0.088 0.000 1.233 254 I HN 0.785 nan 8.210 nan 0.000 0.431 255 D N 5.086 125.485 120.400 -0.002 0.000 2.837 255 D HA -0.193 4.475 4.640 0.046 0.000 0.230 255 D C 1.261 177.542 176.300 -0.032 0.000 1.152 255 D CA 1.714 55.710 54.000 -0.006 0.000 0.736 255 D CB -0.907 39.905 40.800 0.020 0.000 1.084 255 D HN 1.166 nan 8.370 nan 0.000 0.429 256 G N -1.809 106.930 108.800 -0.102 0.000 2.176 256 G HA2 -0.300 3.687 3.960 0.046 0.000 0.253 256 G HA3 -0.300 3.687 3.960 0.046 0.000 0.253 256 G C 0.449 175.239 174.900 -0.184 0.000 0.979 256 G CA 0.514 45.526 45.100 -0.146 0.000 0.641 256 G HN 0.511 nan 8.290 nan 0.000 0.530 257 T N 1.432 115.887 114.554 -0.164 0.000 2.767 257 T HA 0.592 4.970 4.350 0.046 0.000 0.288 257 T C -0.179 174.306 174.700 -0.359 0.000 0.963 257 T CA -0.217 61.760 62.100 -0.205 0.000 1.019 257 T CB 0.854 69.586 68.868 -0.227 0.000 0.923 257 T HN 0.190 nan 8.240 nan 0.000 0.468 258 F N 2.898 122.767 119.950 -0.136 0.000 2.396 258 F HA 0.484 5.041 4.527 0.049 0.000 0.343 258 F C -0.061 175.705 175.800 -0.056 0.000 1.104 258 F CA -0.379 57.625 58.000 0.007 0.000 1.161 258 F CB 0.675 39.734 39.000 0.097 0.000 1.146 258 F HN 0.502 nan 8.300 nan 0.000 0.522 259 Y N 1.576 122.138 120.300 0.438 0.000 2.477 259 Y HA 0.292 4.871 4.550 0.047 0.000 0.347 259 Y C -0.988 175.149 175.900 0.395 0.000 0.981 259 Y CA -1.379 56.924 58.100 0.338 0.000 1.033 259 Y CB 1.333 39.873 38.460 0.134 0.000 1.245 259 Y HN 0.460 nan 8.280 nan 0.000 0.455 260 Y N 2.525 123.095 120.300 0.449 0.000 2.383 260 Y HA 0.666 5.243 4.550 0.045 0.000 0.344 260 Y C -0.351 175.667 175.900 0.198 0.000 0.986 260 Y CA -1.345 56.950 58.100 0.325 0.000 1.175 260 Y CB 0.746 39.396 38.460 0.316 0.000 1.152 260 Y HN 0.674 nan 8.280 nan 0.000 0.511 261 A N 6.260 128.847 122.820 -0.388 0.000 2.798 261 A HA 0.552 4.900 4.320 0.046 0.000 0.316 261 A C 0.644 177.811 177.584 -0.696 0.000 1.506 261 A CA 0.110 51.927 52.037 -0.366 0.000 1.162 261 A CB -1.026 17.875 19.000 -0.165 0.000 1.138 261 A HN 1.030 nan 8.150 nan 0.000 0.532 262 G N 1.762 110.088 108.800 -0.789 0.000 2.528 262 G HA2 0.501 4.488 3.960 0.046 0.000 0.289 262 G HA3 0.501 4.488 3.960 0.046 0.000 0.289 262 G C -0.998 173.830 174.900 -0.120 0.000 1.192 262 G CA -1.110 43.667 45.100 -0.537 0.000 0.921 262 G HN 0.390 nan 8.290 nan 0.000 0.512 263 P HA -0.016 nan 4.420 nan 0.000 0.222 263 P C 0.449 177.812 177.300 0.105 0.000 1.153 263 P CA 0.809 63.967 63.100 0.097 0.000 0.798 263 P CB 0.525 32.315 31.700 0.150 0.000 0.796 264 N N -0.746 117.930 118.700 -0.039 0.000 2.194 264 N HA 0.256 5.023 4.740 0.046 0.000 0.231 264 N C 0.771 175.780 175.510 -0.834 0.000 1.247 264 N CA 0.313 53.246 53.050 -0.194 0.000 0.884 264 N CB 2.068 40.522 38.487 -0.055 0.000 1.146 264 N HN 0.170 nan 8.380 nan 0.000 0.516 265 G N -0.279 107.936 108.800 -0.975 0.000 2.451 265 G HA2 0.427 4.415 3.960 0.046 0.000 0.292 265 G HA3 0.427 4.415 3.960 0.046 0.000 0.292 265 G C -1.998 172.651 174.900 -0.419 0.000 1.427 265 G CA -0.346 44.084 45.100 -1.118 0.000 0.792 265 G HN -0.107 nan 8.290 nan 0.000 0.498 266 V N -0.273 119.579 119.914 -0.103 0.000 2.709 266 V HA 0.669 4.817 4.120 0.046 0.000 0.308 266 V C -0.436 175.803 176.094 0.242 0.000 1.062 266 V CA -0.720 61.656 62.300 0.125 0.000 0.901 266 V CB 1.878 33.800 31.823 0.165 0.000 1.003 266 V HN 0.712 nan 8.190 nan 0.000 0.425 267 V N 3.661 123.716 119.914 0.236 0.000 2.378 267 V HA 0.416 4.564 4.120 0.046 0.000 0.288 267 V C -0.030 175.979 176.094 -0.142 0.000 1.016 267 V CA -0.564 61.742 62.300 0.011 0.000 0.840 267 V CB 1.606 33.321 31.823 -0.179 0.000 0.994 267 V HN 0.957 nan 8.190 nan 0.000 0.431 268 E N 4.413 124.601 120.200 -0.021 0.000 2.146 268 E HA 0.436 4.813 4.350 0.046 0.000 0.282 268 E C -1.455 174.977 176.600 -0.280 0.000 0.989 268 E CA -0.555 55.793 56.400 -0.087 0.000 0.799 268 E CB 0.740 30.583 29.700 0.238 0.000 1.088 268 E HN 0.503 nan 8.360 nan 0.000 0.397 269 F N 4.953 124.921 119.950 0.030 0.000 2.410 269 F HA 0.366 4.923 4.527 0.051 0.000 0.349 269 F C 0.146 175.984 175.800 0.064 0.000 1.117 269 F CA -0.394 57.657 58.000 0.086 0.000 1.104 269 F CB 0.669 39.735 39.000 0.111 0.000 1.122 269 F HN 0.320 nan 8.300 nan 0.000 0.483 270 L N 0.839 122.206 121.223 0.240 0.000 2.211 270 L HA 0.445 4.812 4.340 0.046 0.000 0.259 270 L C -0.458 176.516 176.870 0.173 0.000 1.031 270 L CA -1.342 53.599 54.840 0.168 0.000 0.877 270 L CB 1.001 43.129 42.059 0.115 0.000 1.457 270 L HN 0.265 nan 8.230 nan 0.000 0.466 271 D N 1.351 121.829 120.400 0.130 0.000 2.356 271 D HA -0.009 4.658 4.640 0.046 0.000 0.272 271 D C -0.517 175.849 176.300 0.110 0.000 1.337 271 D CA 0.555 54.625 54.000 0.116 0.000 0.970 271 D CB -0.185 40.666 40.800 0.085 0.000 1.092 271 D HN 0.434 nan 8.370 nan 0.000 0.516 272 D N 2.272 122.750 120.400 0.131 0.000 2.689 272 D HA -0.256 4.411 4.640 0.046 0.000 0.237 272 D C 0.082 176.445 176.300 0.106 0.000 1.148 272 D CA 0.790 54.860 54.000 0.118 0.000 0.656 272 D CB -0.630 40.218 40.800 0.079 0.000 1.050 272 D HN 0.627 nan 8.370 nan 0.000 0.426 273 R N -0.248 120.332 120.500 0.133 0.000 2.833 273 R HA 0.431 4.799 4.340 0.046 0.000 0.259 273 R C -1.406 174.975 176.300 0.135 0.000 1.047 273 R CA -0.743 55.423 56.100 0.110 0.000 0.916 273 R CB 0.985 31.336 30.300 0.085 0.000 1.259 273 R HN 0.144 nan 8.270 nan 0.000 0.482 274 M N 1.719 121.375 119.600 0.094 0.000 2.378 274 M HA 0.581 5.089 4.480 0.046 0.000 0.289 274 M C -1.430 174.883 176.300 0.021 0.000 1.136 274 M CA -0.965 54.358 55.300 0.039 0.000 0.917 274 M CB 2.786 35.385 32.600 -0.003 0.000 1.669 274 M HN 0.399 nan 8.290 nan 0.000 0.461 275 R N 2.948 123.475 120.500 0.045 0.000 2.294 275 R HA 0.713 5.081 4.340 0.046 0.000 0.319 275 R C -1.111 175.192 176.300 0.005 0.000 0.984 275 R CA -0.476 55.681 56.100 0.096 0.000 0.861 275 R CB 1.784 32.235 30.300 0.251 0.000 1.104 275 R HN 0.730 nan 8.270 nan 0.000 0.451 276 I N 3.793 124.250 120.570 -0.189 0.000 2.336 276 I HA 0.262 4.460 4.170 0.046 0.000 0.292 276 I C -0.761 175.125 176.117 -0.386 0.000 0.991 276 I CA -0.725 60.459 61.300 -0.192 0.000 1.227 276 I CB 0.798 38.671 38.000 -0.211 0.000 1.366 276 I HN 0.414 nan 8.210 nan 0.000 0.466 277 Y N 4.171 124.453 120.300 -0.031 0.000 2.352 277 Y HA 0.648 5.225 4.550 0.045 0.000 0.339 277 Y C 0.916 176.760 175.900 -0.093 0.000 0.992 277 Y CA -0.187 57.929 58.100 0.028 0.000 1.100 277 Y CB 1.627 40.199 38.460 0.186 0.000 1.192 277 Y HN 0.859 nan 8.280 nan 0.000 0.458 278 G N 2.628 111.450 108.800 0.038 0.000 2.528 278 G HA2 -0.210 3.778 3.960 0.046 0.000 0.262 278 G HA3 -0.210 3.778 3.960 0.046 0.000 0.262 278 G C -1.174 173.605 174.900 -0.202 0.000 1.200 278 G CA -0.249 44.769 45.100 -0.138 0.000 0.951 278 G HN 0.538 nan 8.290 nan 0.000 0.566 279 D N 1.005 121.242 120.400 -0.271 0.000 2.498 279 D HA 0.642 5.309 4.640 0.046 0.000 0.247 279 D C 0.215 176.410 176.300 -0.174 0.000 1.070 279 D CA 0.513 54.405 54.000 -0.179 0.000 0.842 279 D CB 1.595 42.324 40.800 -0.119 0.000 1.361 279 D HN 1.296 nan 8.370 nan 0.000 0.484 280 A N 2.930 125.669 122.820 -0.135 0.000 3.234 280 A HA 0.307 4.655 4.320 0.046 0.000 0.247 280 A C -1.801 175.681 177.584 -0.171 0.000 0.938 280 A CA -0.735 51.230 52.037 -0.120 0.000 1.039 280 A CB 0.693 19.671 19.000 -0.037 0.000 1.197 280 A HN 0.255 nan 8.150 nan 0.000 0.498 281 P HA -0.244 nan 4.420 nan 0.000 0.219 281 P C 1.168 178.342 177.300 -0.209 0.000 1.146 281 P CA 1.616 64.625 63.100 -0.152 0.000 0.808 281 P CB 0.214 31.849 31.700 -0.108 0.000 0.779 282 E N 0.050 120.017 120.200 -0.389 0.000 2.150 282 E HA -0.136 4.241 4.350 0.046 0.000 0.193 282 E C 1.912 178.318 176.600 -0.324 0.000 0.985 282 E CA 0.974 57.074 56.400 -0.502 0.000 0.814 282 E CB -0.855 28.099 29.700 -1.243 0.000 0.752 282 E HN 0.207 nan 8.360 nan 0.000 0.466 283 I N 1.898 122.281 120.570 -0.311 0.000 2.406 283 I HA -0.123 4.075 4.170 0.046 0.000 0.249 283 I C 2.245 178.365 176.117 0.005 0.000 1.122 283 I CA 0.916 62.112 61.300 -0.173 0.000 1.431 283 I CB -0.969 36.911 38.000 -0.200 0.000 1.087 283 I HN 0.148 nan 8.210 nan 0.000 0.424 284 E N 0.891 121.059 120.200 -0.053 0.000 2.110 284 E HA -0.212 4.166 4.350 0.046 0.000 0.193 284 E C 1.789 178.385 176.600 -0.006 0.000 0.988 284 E CA 1.008 57.391 56.400 -0.029 0.000 0.804 284 E CB -0.127 29.539 29.700 -0.057 0.000 0.745 284 E HN 0.479 nan 8.360 nan 0.000 0.458 285 N N 0.917 119.602 118.700 -0.025 0.000 2.142 285 N HA -0.096 4.672 4.740 0.046 0.000 0.186 285 N C 1.940 177.484 175.510 0.057 0.000 1.023 285 N CA 0.756 53.805 53.050 -0.002 0.000 0.852 285 N CB -0.233 38.240 38.487 -0.023 0.000 0.998 285 N HN 0.152 nan 8.380 nan 0.000 0.424 286 L N 0.229 121.506 121.223 0.090 0.000 2.083 286 L HA -0.144 4.224 4.340 0.046 0.000 0.209 286 L C 2.204 179.277 176.870 0.339 0.000 1.083 286 L CA 0.638 55.589 54.840 0.186 0.000 0.752 286 L CB -0.354 41.785 42.059 0.134 0.000 0.899 286 L HN 0.151 nan 8.230 nan 0.000 0.433 287 L N -0.526 120.868 121.223 0.284 0.000 2.046 287 L HA -0.183 4.185 4.340 0.046 0.000 0.208 287 L C 2.436 179.370 176.870 0.108 0.000 1.077 287 L CA 2.049 56.956 54.840 0.112 0.000 0.747 287 L CB -0.715 41.266 42.059 -0.129 0.000 0.896 287 L HN 0.128 nan 8.230 nan 0.000 0.432 288 T N -0.846 113.739 114.554 0.052 0.000 2.708 288 T HA -0.208 4.169 4.350 0.046 0.000 0.266 288 T C 1.816 176.516 174.700 0.000 0.000 1.037 288 T CA 1.742 63.840 62.100 -0.004 0.000 1.146 288 T CB -0.170 68.691 68.868 -0.012 0.000 0.865 288 T HN 0.453 nan 8.240 nan 0.000 0.435 289 Q N -0.511 119.327 119.800 0.065 0.000 2.084 289 Q HA -0.134 4.234 4.340 0.046 0.000 0.202 289 Q C 2.052 178.121 176.000 0.115 0.000 0.978 289 Q CA 1.558 57.407 55.803 0.076 0.000 0.844 289 Q CB -0.243 28.563 28.738 0.112 0.000 0.898 289 Q HN 0.604 nan 8.270 nan 0.000 0.426 290 W N 2.016 123.295 121.300 -0.035 0.000 2.358 290 W HA -0.186 4.497 4.660 0.040 0.000 0.303 290 W C 1.974 178.301 176.519 -0.320 0.000 1.208 290 W CA 1.747 59.055 57.345 -0.062 0.000 1.274 290 W CB -0.221 29.292 29.460 0.088 0.000 1.138 290 W HN 0.187 nan 8.180 nan 0.000 0.515 291 E N -0.457 119.444 120.200 -0.499 0.000 2.077 291 E HA -0.204 4.173 4.350 0.046 0.000 0.193 291 E C 2.053 178.287 176.600 -0.609 0.000 0.989 291 E CA 1.988 57.766 56.400 -1.037 0.000 0.800 291 E CB -0.461 28.884 29.700 -0.592 0.000 0.746 291 E HN 0.128 nan 8.360 nan 0.000 0.452 292 S N -0.428 115.096 115.700 -0.293 0.000 2.447 292 S HA -0.097 4.401 4.470 0.046 0.000 0.233 292 S C 1.346 175.856 174.600 -0.150 0.000 1.006 292 S CA 0.827 58.924 58.200 -0.172 0.000 0.957 292 S CB -0.003 63.145 63.200 -0.087 0.000 0.773 292 S HN 0.401 nan 8.310 nan 0.000 0.507 293 c N 1.696 120.196 118.600 -0.167 0.000 2.435 293 c HA 0.501 5.098 4.570 0.046 0.000 0.326 293 c C 1.779 175.776 174.090 -0.156 0.000 1.328 293 c CA -0.487 55.788 56.329 -0.089 0.000 1.741 293 c CB -1.466 41.068 42.510 0.040 0.000 1.998 293 c HN 0.707 nan 8.230 nan 0.000 0.585 294 G N 0.349 108.990 108.800 -0.266 0.000 2.179 294 G HA2 -0.364 3.624 3.960 0.046 0.000 0.257 294 G HA3 -0.364 3.624 3.960 0.046 0.000 0.257 294 G C 0.238 175.029 174.900 -0.181 0.000 1.010 294 G CA 0.418 45.405 45.100 -0.188 0.000 0.736 294 G HN 0.705 nan 8.290 nan 0.000 0.513 295 Y N -2.781 117.122 120.300 -0.662 0.000 4.324 295 Y HA -0.277 4.299 4.550 0.043 0.000 0.224 295 Y C 1.742 177.502 175.900 -0.232 0.000 1.113 295 Y CA 0.948 58.347 58.100 -1.169 0.000 1.887 295 Y CB -2.240 35.637 38.460 -0.972 0.000 1.602 295 Y HN 0.651 nan 8.280 nan 0.000 0.654 296 R N 0.559 121.125 120.500 0.110 0.000 2.738 296 R HA 0.483 4.850 4.340 0.046 0.000 0.268 296 R C 0.889 177.493 176.300 0.507 0.000 1.062 296 R CA -0.097 56.158 56.100 0.259 0.000 1.158 296 R CB 0.705 31.106 30.300 0.168 0.000 1.046 296 R HN 0.452 nan 8.270 nan 0.000 0.493 297 S N 0.829 116.758 115.700 0.383 0.000 2.608 297 S HA 0.149 4.647 4.470 0.046 0.000 0.261 297 S C 1.429 176.108 174.600 0.133 0.000 1.314 297 S CA -0.081 58.266 58.200 0.245 0.000 0.992 297 S CB 0.113 63.332 63.200 0.032 0.000 0.935 297 S HN 0.719 nan 8.310 nan 0.000 0.564 298 F N 0.224 120.216 119.950 0.070 0.000 2.192 298 F HA -0.034 4.522 4.527 0.048 0.000 0.301 298 F C 1.681 177.454 175.800 -0.045 0.000 1.079 298 F CA 1.415 59.439 58.000 0.040 0.000 1.303 298 F CB -1.310 37.715 39.000 0.041 0.000 1.024 298 F HN 0.569 nan 8.300 nan 0.000 0.494 299 E N -0.260 119.368 120.200 -0.953 0.000 2.267 299 E HA -0.179 4.199 4.350 0.046 0.000 0.197 299 E C 0.853 177.054 176.600 -0.665 0.000 0.998 299 E CA 1.509 57.293 56.400 -1.028 0.000 0.830 299 E CB -0.491 28.208 29.700 -1.669 0.000 0.751 299 E HN 0.725 nan 8.360 nan 0.000 0.491 300 Y N -0.497 119.758 120.300 -0.075 0.000 2.607 300 Y HA 0.344 4.916 4.550 0.036 0.000 0.266 300 Y C 0.064 176.006 175.900 0.070 0.000 1.178 300 Y CA -0.308 57.797 58.100 0.009 0.000 1.226 300 Y CB 0.284 38.739 38.460 -0.008 0.000 1.144 300 Y HN -0.143 nan 8.280 nan 0.000 0.528 301 L N 0.304 121.645 121.223 0.196 0.000 2.333 301 L HA 0.530 4.898 4.340 0.046 0.000 0.263 301 L C -0.508 176.467 176.870 0.175 0.000 1.014 301 L CA -1.234 53.728 54.840 0.204 0.000 0.820 301 L CB 2.462 44.667 42.059 0.244 0.000 1.352 301 L HN 0.044 nan 8.230 nan 0.000 0.421 302 M N 2.930 122.627 119.600 0.162 0.000 2.144 302 M HA 0.453 4.960 4.480 0.046 0.000 0.356 302 M C -1.337 175.041 176.300 0.131 0.000 1.217 302 M CA -0.360 55.005 55.300 0.107 0.000 1.087 302 M CB 0.673 33.328 32.600 0.093 0.000 1.609 302 M HN 0.428 nan 8.290 nan 0.000 0.467 303 L N 5.496 126.764 121.223 0.075 0.000 2.289 303 L HA 0.419 4.787 4.340 0.046 0.000 0.285 303 L C -0.370 176.456 176.870 -0.073 0.000 1.049 303 L CA -0.638 54.262 54.840 0.099 0.000 0.804 303 L CB 0.892 43.058 42.059 0.178 0.000 1.195 303 L HN 0.665 nan 8.230 nan 0.000 0.428 304 H N 3.259 122.243 119.070 -0.144 0.000 2.736 304 H HA 0.254 4.837 4.556 0.046 0.000 0.271 304 H C -0.840 174.431 175.328 -0.095 0.000 1.184 304 H CA -0.558 55.319 56.048 -0.285 0.000 1.378 304 H CB 1.663 30.778 29.762 -1.079 0.000 1.428 304 H HN 0.267 nan 8.280 nan 0.000 0.500 305 V N 2.977 122.928 119.914 0.063 0.000 2.389 305 V HA 0.208 4.356 4.120 0.046 0.000 0.264 305 V C 1.113 177.184 176.094 -0.038 0.000 1.049 305 V CA -0.560 61.699 62.300 -0.068 0.000 0.932 305 V CB 0.940 32.597 31.823 -0.277 0.000 1.011 305 V HN 0.792 nan 8.190 nan 0.000 0.475 306 G N 3.867 112.577 108.800 -0.150 0.000 2.395 306 G HA2 0.491 4.478 3.960 0.046 0.000 0.283 306 G HA3 0.491 4.478 3.960 0.046 0.000 0.283 306 G C -1.261 173.159 174.900 -0.799 0.000 1.178 306 G CA -0.225 44.599 45.100 -0.460 0.000 0.837 306 G HN 0.563 nan 8.290 nan 0.000 0.518 307 Y N 1.319 121.176 120.300 -0.739 0.000 2.338 307 Y HA 0.279 4.856 4.550 0.045 0.000 0.328 307 Y C 0.759 176.376 175.900 -0.471 0.000 0.965 307 Y CA -0.995 56.697 58.100 -0.679 0.000 1.208 307 Y CB 1.517 39.258 38.460 -1.198 0.000 1.132 307 Y HN 0.652 nan 8.280 nan 0.000 0.469 308 N N 1.057 119.577 118.700 -0.299 0.000 2.829 308 N HA -0.182 4.585 4.740 0.046 0.000 0.250 308 N C -0.789 174.524 175.510 -0.328 0.000 1.090 308 N CA 1.066 53.966 53.050 -0.250 0.000 0.781 308 N CB -0.977 37.430 38.487 -0.135 0.000 1.124 308 N HN 0.655 nan 8.380 nan 0.000 0.559 309 A N -0.807 121.756 122.820 -0.428 0.000 2.604 309 A HA 0.715 5.062 4.320 0.046 0.000 0.295 309 A C -0.589 176.779 177.584 -0.360 0.000 1.067 309 A CA -0.676 51.110 52.037 -0.419 0.000 0.683 309 A CB 0.778 19.521 19.000 -0.429 0.000 1.281 309 A HN -0.026 nan 8.150 nan 0.000 0.407 310 F N 1.088 121.028 119.950 -0.017 0.000 2.403 310 F HA 0.526 5.080 4.527 0.045 0.000 0.320 310 F C 1.317 177.205 175.800 0.147 0.000 1.176 310 F CA 0.162 58.177 58.000 0.024 0.000 1.206 310 F CB 1.165 40.192 39.000 0.044 0.000 1.235 310 F HN 0.478 nan 8.300 nan 0.000 0.565 311 S N 0.480 116.371 115.700 0.318 0.000 2.672 311 S HA 0.467 4.964 4.470 0.046 0.000 0.276 311 S C -0.622 174.134 174.600 0.260 0.000 1.207 311 S CA -0.615 57.735 58.200 0.251 0.000 1.002 311 S CB 1.020 64.251 63.200 0.052 0.000 0.998 311 S HN 0.685 nan 8.310 nan 0.000 0.542 312 H N -1.081 118.049 119.070 0.101 0.000 3.008 312 H HA 0.628 5.213 4.556 0.047 0.000 0.354 312 H C -1.676 173.682 175.328 0.050 0.000 1.252 312 H CA -1.020 55.033 56.048 0.008 0.000 1.117 312 H CB 0.529 30.227 29.762 -0.107 0.000 1.857 312 H HN 0.438 nan 8.280 nan 0.000 0.547 313 I N 1.722 122.397 120.570 0.175 0.000 2.603 313 I HA 0.387 4.585 4.170 0.046 0.000 0.300 313 I C -0.032 176.191 176.117 0.177 0.000 1.017 313 I CA -0.644 60.770 61.300 0.190 0.000 1.098 313 I CB 2.070 40.186 38.000 0.195 0.000 1.279 313 I HN 0.780 nan 8.210 nan 0.000 0.437 314 S N 2.993 118.830 115.700 0.229 0.000 2.588 314 S HA 0.661 5.158 4.470 0.046 0.000 0.275 314 S C -0.486 174.218 174.600 0.174 0.000 1.130 314 S CA -0.688 57.622 58.200 0.184 0.000 0.855 314 S CB 1.922 65.267 63.200 0.242 0.000 1.116 314 S HN 0.888 nan 8.310 nan 0.000 0.472 315 c N 0.156 118.829 118.600 0.122 0.000 3.177 315 c HA 0.546 5.143 4.570 0.046 0.000 0.264 315 c C 1.557 175.690 174.090 0.071 0.000 2.151 315 c CA -0.062 56.328 56.329 0.103 0.000 1.254 315 c CB -1.280 41.287 42.510 0.095 0.000 2.264 315 c HN 0.985 nan 8.230 nan 0.000 0.571 316 S N 0.980 116.723 115.700 0.072 0.000 2.442 316 S HA 0.082 4.580 4.470 0.046 0.000 0.236 316 S C 1.035 175.661 174.600 0.042 0.000 1.007 316 S CA 1.182 59.412 58.200 0.050 0.000 0.965 316 S CB -0.331 62.901 63.200 0.053 0.000 0.773 316 S HN 0.978 nan 8.310 nan 0.000 0.504 317 I N 0.000 120.600 120.570 0.049 0.000 2.984 317 I HA 0.000 4.198 4.170 0.046 0.000 0.288 317 I CA 0.000 61.324 61.300 0.041 0.000 1.566 317 I CB 0.000 38.019 38.000 0.032 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494