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 2fjs_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.601 177.584 0.028 0.000 1.274 4 A CA 0.000 52.062 52.037 0.042 0.000 0.836 4 A CB 0.000 19.041 19.000 0.067 0.000 0.831 5 T N -0.448 114.115 114.554 0.015 0.000 2.849 5 T HA 0.606 4.958 4.350 0.003 0.000 0.284 5 T C 1.510 176.207 174.700 -0.005 0.000 1.004 5 T CA 0.421 62.523 62.100 0.005 0.000 1.021 5 T CB 1.294 70.162 68.868 -0.000 0.000 1.013 5 T HN 2.068 nan 8.240 nan 0.000 0.527 6 A N 1.376 124.190 122.820 -0.011 0.000 1.883 6 A HA 0.098 4.420 4.320 0.003 0.000 0.217 6 A C 2.665 180.228 177.584 -0.035 0.000 1.186 6 A CA 2.112 54.135 52.037 -0.024 0.000 0.624 6 A CB -1.604 17.384 19.000 -0.019 0.000 0.822 6 A HN 1.299 nan 8.150 nan 0.000 0.444 7 A N -0.525 122.279 122.820 -0.026 0.000 1.933 7 A HA -0.152 4.170 4.320 0.003 0.000 0.218 7 A C 1.913 179.477 177.584 -0.034 0.000 1.175 7 A CA 1.676 53.695 52.037 -0.030 0.000 0.628 7 A CB -0.504 18.483 19.000 -0.021 0.000 0.814 7 A HN 0.643 nan 8.150 nan 0.000 0.444 8 E N -0.309 119.875 120.200 -0.026 0.000 2.077 8 E HA -0.159 4.193 4.350 0.003 0.000 0.193 8 E C 1.833 178.408 176.600 -0.043 0.000 0.989 8 E CA 1.359 57.746 56.400 -0.022 0.000 0.800 8 E CB -0.286 29.412 29.700 -0.003 0.000 0.746 8 E HN 0.722 nan 8.360 nan 0.000 0.452 9 I N 0.959 121.491 120.570 -0.064 0.000 2.202 9 I HA -0.250 3.922 4.170 0.003 0.000 0.242 9 I C 2.497 178.511 176.117 -0.172 0.000 1.091 9 I CA 0.995 62.205 61.300 -0.150 0.000 1.368 9 I CB -0.298 37.590 38.000 -0.187 0.000 1.058 9 I HN 0.073 nan 8.210 nan 0.000 0.410 10 A N 0.654 123.402 122.820 -0.120 0.000 1.972 10 A HA -0.107 4.215 4.320 0.003 0.000 0.219 10 A C 2.410 179.941 177.584 -0.089 0.000 1.169 10 A CA 1.806 53.780 52.037 -0.105 0.000 0.635 10 A CB -0.699 18.256 19.000 -0.074 0.000 0.810 10 A HN 0.446 nan 8.150 nan 0.000 0.446 11 A N -0.772 122.005 122.820 -0.072 0.000 2.169 11 A HA 0.392 4.714 4.320 0.003 0.000 0.212 11 A C 0.930 178.480 177.584 -0.057 0.000 1.153 11 A CA -0.209 51.795 52.037 -0.055 0.000 0.756 11 A CB -0.388 18.588 19.000 -0.039 0.000 0.813 11 A HN 0.441 nan 8.150 nan 0.000 0.471 12 L N 1.045 122.224 121.223 -0.073 0.000 2.485 12 L HA 0.140 4.482 4.340 0.003 0.000 0.275 12 L C -2.149 174.682 176.870 -0.064 0.000 1.207 12 L CA -1.564 53.239 54.840 -0.061 0.000 0.855 12 L CB 0.023 42.038 42.059 -0.074 0.000 1.114 12 L HN 0.089 nan 8.230 nan 0.000 0.485 13 P HA 0.170 nan 4.420 nan 0.000 0.269 13 P C -0.966 176.296 177.300 -0.064 0.000 1.209 13 P CA -0.272 62.797 63.100 -0.051 0.000 0.776 13 P CB 0.587 32.264 31.700 -0.039 0.000 0.876 14 R N 1.738 122.194 120.500 -0.073 0.000 2.393 14 R HA 0.453 4.795 4.340 0.003 0.000 0.310 14 R C -0.235 176.008 176.300 -0.094 0.000 0.968 14 R CA -0.406 55.639 56.100 -0.090 0.000 0.867 14 R CB 1.031 31.276 30.300 -0.092 0.000 1.124 14 R HN 0.431 nan 8.270 nan 0.000 0.450 15 Q N 2.571 122.298 119.800 -0.122 0.000 2.292 15 Q HA 0.331 4.673 4.340 0.003 0.000 0.270 15 Q C -1.099 174.775 176.000 -0.211 0.000 1.024 15 Q CA -0.753 54.969 55.803 -0.136 0.000 0.768 15 Q CB 1.383 30.053 28.738 -0.113 0.000 1.250 15 Q HN 0.401 nan 8.270 nan 0.000 0.447 16 K N 1.991 122.280 120.400 -0.184 0.000 2.249 16 K HA 0.456 4.778 4.320 0.003 0.000 0.280 16 K C -0.974 175.473 176.600 -0.254 0.000 1.033 16 K CA -0.395 55.757 56.287 -0.226 0.000 0.946 16 K CB 1.606 34.024 32.500 -0.138 0.000 1.005 16 K HN 0.320 nan 8.250 nan 0.000 0.469 17 V N 3.025 122.708 119.914 -0.384 0.000 2.604 17 V HA 0.167 4.289 4.120 0.003 0.000 0.305 17 V C -0.455 175.540 176.094 -0.164 0.000 1.043 17 V CA -0.940 61.160 62.300 -0.332 0.000 0.888 17 V CB 1.810 33.284 31.823 -0.582 0.000 0.995 17 V HN 0.732 nan 8.190 nan 0.000 0.429 18 E N 4.079 124.243 120.200 -0.060 0.000 2.259 18 E HA 0.466 4.818 4.350 0.003 0.000 0.281 18 E C -0.858 175.793 176.600 0.086 0.000 1.027 18 E CA -0.375 56.040 56.400 0.026 0.000 0.838 18 E CB 1.525 31.245 29.700 0.033 0.000 1.066 18 E HN 0.453 nan 8.360 nan 0.000 0.401 19 L N 2.717 124.023 121.223 0.138 0.000 2.439 19 L HA 0.363 4.705 4.340 0.003 0.000 0.261 19 L C 0.097 177.080 176.870 0.188 0.000 1.153 19 L CA -0.661 54.295 54.840 0.194 0.000 0.808 19 L CB 0.855 43.023 42.059 0.181 0.000 1.126 19 L HN 0.362 nan 8.230 nan 0.000 0.460 20 V N -2.539 117.515 119.914 0.233 0.000 3.001 20 V HA 0.534 4.656 4.120 0.003 0.000 0.314 20 V C -0.851 175.378 176.094 0.224 0.000 1.099 20 V CA -1.095 61.327 62.300 0.202 0.000 0.989 20 V CB 1.968 33.911 31.823 0.200 0.000 1.040 20 V HN 0.524 nan 8.190 nan 0.000 0.434 21 D N 2.593 123.121 120.400 0.213 0.000 2.345 21 D HA 0.401 5.043 4.640 0.003 0.000 0.247 21 D C -2.557 173.906 176.300 0.271 0.000 1.108 21 D CA -1.218 52.911 54.000 0.216 0.000 0.894 21 D CB 1.171 42.076 40.800 0.176 0.000 1.203 21 D HN 0.478 nan 8.370 nan 0.000 0.430 22 P HA 0.042 nan 4.420 nan 0.000 0.268 22 P C -1.837 175.478 177.300 0.024 0.000 1.208 22 P CA -0.822 62.341 63.100 0.105 0.000 0.777 22 P CB 0.133 31.827 31.700 -0.011 0.000 0.875 23 P HA 0.055 nan 4.420 nan 0.000 0.249 23 P C -0.228 176.985 177.300 -0.145 0.000 1.229 23 P CA 0.312 63.272 63.100 -0.234 0.000 0.788 23 P CB 0.092 31.546 31.700 -0.410 0.000 1.072 24 F N 0.028 120.076 119.950 0.162 0.000 2.403 24 F HA 0.270 4.799 4.527 0.003 0.000 0.320 24 F C 1.109 176.976 175.800 0.111 0.000 1.176 24 F CA -0.452 57.621 58.000 0.121 0.000 1.206 24 F CB 0.425 39.485 39.000 0.099 0.000 1.235 24 F HN -0.361 nan 8.300 nan 0.000 0.565 25 V N 0.298 120.371 119.914 0.265 0.000 2.709 25 V HA 0.199 4.321 4.120 0.003 0.000 0.308 25 V C -0.133 176.061 176.094 0.166 0.000 1.062 25 V CA -1.104 61.281 62.300 0.142 0.000 0.901 25 V CB 1.573 33.419 31.823 0.038 0.000 1.003 25 V HN 0.817 nan 8.190 nan 0.000 0.425 26 H N 2.807 122.008 119.070 0.220 0.000 2.836 26 H HA 0.445 5.002 4.556 0.003 0.000 0.368 26 H C 0.289 175.798 175.328 0.303 0.000 1.164 26 H CA 0.027 56.209 56.048 0.224 0.000 1.425 26 H CB 0.919 30.815 29.762 0.222 0.000 1.414 26 H HN 0.818 nan 8.280 nan 0.000 0.614 27 A N 3.534 126.585 122.820 0.385 0.000 2.566 27 A HA 0.105 4.427 4.320 0.003 0.000 0.245 27 A C 0.176 178.003 177.584 0.404 0.000 1.056 27 A CA 0.582 52.780 52.037 0.268 0.000 0.757 27 A CB -0.603 18.503 19.000 0.177 0.000 0.979 27 A HN 1.019 nan 8.150 nan 0.000 0.508 28 H N -0.070 119.081 119.070 0.136 0.000 2.981 28 H HA 0.695 5.253 4.556 0.004 0.000 0.327 28 H C -1.214 174.177 175.328 0.106 0.000 1.342 28 H CA -0.242 55.895 56.048 0.149 0.000 1.123 28 H CB 0.917 30.744 29.762 0.108 0.000 1.851 28 H HN 0.564 nan 8.280 nan 0.000 0.531 29 S N -0.347 115.471 115.700 0.197 0.000 2.501 29 S HA 0.184 4.656 4.470 0.003 0.000 0.301 29 S C 0.767 175.507 174.600 0.233 0.000 1.096 29 S CA -0.473 57.779 58.200 0.087 0.000 1.063 29 S CB 1.797 65.037 63.200 0.066 0.000 1.042 29 S HN 0.678 nan 8.310 nan 0.000 0.494 30 Q N 1.852 121.684 119.800 0.053 0.000 2.016 30 Q HA 0.034 4.376 4.340 0.003 0.000 0.200 30 Q C 0.180 176.291 176.000 0.186 0.000 0.978 30 Q CA 1.070 56.916 55.803 0.072 0.000 0.833 30 Q CB -0.060 28.541 28.738 -0.228 0.000 0.895 30 Q HN 0.586 nan 8.270 nan 0.000 0.427 31 V N 1.797 121.727 119.914 0.028 0.000 2.530 31 V HA 0.218 4.340 4.120 0.003 0.000 0.282 31 V C 0.120 176.107 176.094 -0.178 0.000 1.048 31 V CA -0.587 61.693 62.300 -0.035 0.000 0.997 31 V CB 0.814 32.601 31.823 -0.061 0.000 0.987 31 V HN 0.283 nan 8.190 nan 0.000 0.477 32 A N 4.693 127.238 122.820 -0.459 0.000 2.531 32 A HA 0.191 4.513 4.320 0.003 0.000 0.236 32 A C 0.357 177.767 177.584 -0.291 0.000 1.062 32 A CA -0.018 51.582 52.037 -0.728 0.000 0.760 32 A CB -0.091 18.532 19.000 -0.628 0.000 0.995 32 A HN 0.887 nan 8.150 nan 0.000 0.501 33 E N 1.429 121.503 120.200 -0.209 0.000 2.081 33 E HA 0.483 4.835 4.350 0.003 0.000 0.276 33 E C 0.721 177.272 176.600 -0.082 0.000 0.950 33 E CA 0.388 56.726 56.400 -0.103 0.000 0.776 33 E CB 0.994 30.660 29.700 -0.056 0.000 1.094 33 E HN 1.345 nan 8.360 nan 0.000 0.402 34 G N 2.553 111.310 108.800 -0.070 0.000 2.693 34 G HA2 -0.201 3.761 3.960 0.003 0.000 0.226 34 G HA3 -0.201 3.761 3.960 0.003 0.000 0.226 34 G C 0.346 175.215 174.900 -0.053 0.000 1.354 34 G CA -0.709 44.361 45.100 -0.051 0.000 0.873 34 G HN 0.712 nan 8.290 nan 0.000 0.562 35 G N -0.285 108.495 108.800 -0.032 0.000 2.525 35 G HA2 0.693 4.655 3.960 0.003 0.000 0.287 35 G HA3 0.693 4.655 3.960 0.003 0.000 0.287 35 G C -2.261 172.634 174.900 -0.007 0.000 1.350 35 G CA -0.298 44.790 45.100 -0.020 0.000 1.039 35 G HN 0.712 nan 8.290 nan 0.000 0.513 36 P HA 0.172 nan 4.420 nan 0.000 0.265 36 P C -0.499 176.836 177.300 0.058 0.000 1.187 36 P CA 0.513 63.642 63.100 0.049 0.000 0.766 36 P CB 0.521 32.271 31.700 0.083 0.000 0.820 37 K N 0.859 121.300 120.400 0.070 0.000 2.443 37 K HA 0.532 4.854 4.320 0.003 0.000 0.251 37 K C -1.189 175.453 176.600 0.071 0.000 0.972 37 K CA -1.132 55.178 56.287 0.040 0.000 0.833 37 K CB 2.016 34.518 32.500 0.003 0.000 1.317 37 K HN 0.003 nan 8.250 nan 0.000 0.441 38 V N 2.548 122.460 119.914 -0.004 0.000 2.334 38 V HA 0.139 4.261 4.120 0.003 0.000 0.267 38 V C -0.347 175.687 176.094 -0.100 0.000 1.040 38 V CA -0.739 61.540 62.300 -0.035 0.000 0.866 38 V CB 1.014 32.766 31.823 -0.120 0.000 1.019 38 V HN 0.415 nan 8.190 nan 0.000 0.468 39 V N 5.429 125.269 119.914 -0.125 0.000 2.385 39 V HA 0.308 4.430 4.120 0.003 0.000 0.269 39 V C 0.287 176.143 176.094 -0.397 0.000 1.043 39 V CA -0.557 61.582 62.300 -0.268 0.000 0.906 39 V CB 1.065 32.755 31.823 -0.222 0.000 0.995 39 V HN 0.875 nan 8.190 nan 0.000 0.467 40 E N 4.655 124.571 120.200 -0.474 0.000 2.156 40 E HA 0.601 4.953 4.350 0.003 0.000 0.279 40 E C -1.280 174.982 176.600 -0.562 0.000 0.965 40 E CA -0.201 55.981 56.400 -0.363 0.000 0.789 40 E CB 1.516 31.090 29.700 -0.210 0.000 1.098 40 E HN 0.547 nan 8.360 nan 0.000 0.397 41 F N 0.538 120.441 119.950 -0.078 0.000 2.577 41 F HA 0.452 4.981 4.527 0.003 0.000 0.318 41 F C 0.240 176.023 175.800 -0.029 0.000 1.065 41 F CA -0.779 57.183 58.000 -0.064 0.000 0.929 41 F CB 2.382 41.341 39.000 -0.068 0.000 1.237 41 F HN 0.167 nan 8.300 nan 0.000 0.468 42 T N 3.294 117.964 114.554 0.194 0.000 2.861 42 T HA 0.636 4.988 4.350 0.003 0.000 0.287 42 T C -0.630 174.146 174.700 0.127 0.000 1.003 42 T CA -0.667 61.509 62.100 0.127 0.000 0.977 42 T CB 1.274 70.189 68.868 0.080 0.000 0.996 42 T HN 0.390 nan 8.240 nan 0.000 0.448 43 M N 2.777 122.447 119.600 0.117 0.000 2.327 43 M HA 0.493 4.975 4.480 0.003 0.000 0.298 43 M C -1.148 175.232 176.300 0.133 0.000 1.065 43 M CA -0.997 54.381 55.300 0.130 0.000 0.916 43 M CB 2.517 35.200 32.600 0.139 0.000 1.630 43 M HN 0.252 nan 8.290 nan 0.000 0.442 44 V N 4.277 124.259 119.914 0.114 0.000 2.394 44 V HA 0.452 4.574 4.120 0.003 0.000 0.282 44 V C -0.023 176.108 176.094 0.061 0.000 1.031 44 V CA -0.635 61.714 62.300 0.082 0.000 0.881 44 V CB 1.634 33.493 31.823 0.060 0.000 0.982 44 V HN 0.699 nan 8.190 nan 0.000 0.451 45 I N 4.453 125.029 120.570 0.009 0.000 2.441 45 I HA 0.290 4.462 4.170 0.003 0.000 0.287 45 I C 0.365 176.416 176.117 -0.109 0.000 1.049 45 I CA 0.164 61.389 61.300 -0.125 0.000 1.381 45 I CB 0.631 38.459 38.000 -0.286 0.000 1.409 45 I HN 0.640 nan 8.210 nan 0.000 0.523 46 E N 5.977 126.101 120.200 -0.127 0.000 2.176 46 E HA 0.332 4.684 4.350 0.003 0.000 0.267 46 E C -1.135 175.400 176.600 -0.109 0.000 0.893 46 E CA -0.672 55.680 56.400 -0.080 0.000 0.761 46 E CB 1.693 31.371 29.700 -0.037 0.000 1.133 46 E HN 0.496 nan 8.360 nan 0.000 0.409 47 E N 3.640 123.803 120.200 -0.061 0.000 2.146 47 E HA 0.247 4.599 4.350 0.003 0.000 0.282 47 E C -0.647 175.949 176.600 -0.007 0.000 0.989 47 E CA -0.391 55.987 56.400 -0.037 0.000 0.799 47 E CB 0.904 30.616 29.700 0.019 0.000 1.088 47 E HN 0.341 nan 8.360 nan 0.000 0.397 48 K N 1.519 121.905 120.400 -0.023 0.000 2.568 48 K HA 0.397 4.719 4.320 0.003 0.000 0.273 48 K C -1.093 175.446 176.600 -0.101 0.000 0.951 48 K CA -1.091 55.174 56.287 -0.036 0.000 0.854 48 K CB 1.472 33.948 32.500 -0.040 0.000 1.424 48 K HN 0.047 nan 8.250 nan 0.000 0.427 49 K N 2.352 122.655 120.400 -0.161 0.000 2.322 49 K HA 0.324 4.646 4.320 0.003 0.000 0.283 49 K C -0.011 176.475 176.600 -0.191 0.000 1.042 49 K CA -0.370 55.749 56.287 -0.279 0.000 0.958 49 K CB 0.371 32.680 32.500 -0.319 0.000 0.984 49 K HN 0.606 nan 8.250 nan 0.000 0.473 50 I N -1.239 119.201 120.570 -0.217 0.000 2.785 50 I HA 0.450 4.622 4.170 0.003 0.000 0.302 50 I C -0.646 175.340 176.117 -0.219 0.000 1.069 50 I CA -1.350 59.843 61.300 -0.178 0.000 1.045 50 I CB 1.881 39.792 38.000 -0.149 0.000 1.236 50 I HN 0.088 nan 8.210 nan 0.000 0.429 51 V N 5.299 125.110 119.914 -0.172 0.000 2.439 51 V HA 0.290 4.412 4.120 0.003 0.000 0.282 51 V C 0.916 176.895 176.094 -0.192 0.000 1.039 51 V CA -0.301 61.891 62.300 -0.181 0.000 0.913 51 V CB 1.415 33.167 31.823 -0.119 0.000 0.983 51 V HN 0.834 nan 8.190 nan 0.000 0.460 52 I N 0.246 120.657 120.570 -0.265 0.000 4.139 52 I HA 0.446 4.618 4.170 0.003 0.000 0.335 52 I C 0.167 176.192 176.117 -0.152 0.000 1.327 52 I CA -0.098 61.049 61.300 -0.253 0.000 1.112 52 I CB 0.614 38.331 38.000 -0.473 0.000 1.058 52 I HN 0.664 nan 8.210 nan 0.000 0.396 53 D N -0.211 120.116 120.400 -0.121 0.000 2.752 53 D HA 0.121 4.763 4.640 0.003 0.000 0.313 53 D C 0.008 176.296 176.300 -0.021 0.000 1.225 53 D CA -0.238 53.746 54.000 -0.026 0.000 0.976 53 D CB 0.333 41.173 40.800 0.067 0.000 1.443 53 D HN 0.031 nan 8.370 nan 0.000 0.515 54 D N -1.118 119.285 120.400 0.006 0.000 2.363 54 D HA 0.123 4.765 4.640 0.003 0.000 0.226 54 D C 0.934 177.243 176.300 0.014 0.000 1.020 54 D CA 0.414 54.417 54.000 0.006 0.000 0.892 54 D CB -0.266 40.541 40.800 0.010 0.000 0.900 54 D HN 0.436 nan 8.370 nan 0.000 0.531 55 A N -0.418 122.418 122.820 0.027 0.000 2.503 55 A HA 0.616 4.938 4.320 0.003 0.000 0.263 55 A C 1.722 179.321 177.584 0.024 0.000 1.258 55 A CA 0.086 52.149 52.037 0.043 0.000 0.936 55 A CB -0.325 18.733 19.000 0.096 0.000 1.070 55 A HN 0.455 nan 8.150 nan 0.000 0.522 56 G N -0.230 108.563 108.800 -0.012 0.000 2.153 56 G HA2 -0.243 3.719 3.960 0.003 0.000 0.252 56 G HA3 -0.243 3.719 3.960 0.003 0.000 0.252 56 G C 0.335 175.198 174.900 -0.062 0.000 0.994 56 G CA 0.478 45.556 45.100 -0.036 0.000 0.698 56 G HN 0.610 nan 8.290 nan 0.000 0.521 57 T N 1.234 115.735 114.554 -0.090 0.000 2.902 57 T HA 0.390 4.742 4.350 0.003 0.000 0.301 57 T C 0.455 175.001 174.700 -0.258 0.000 1.012 57 T CA 0.488 62.480 62.100 -0.180 0.000 1.151 57 T CB 1.069 69.718 68.868 -0.365 0.000 0.946 57 T HN 0.463 nan 8.240 nan 0.000 0.542 58 E N 1.593 121.662 120.200 -0.218 0.000 2.214 58 E HA 0.588 4.940 4.350 0.003 0.000 0.274 58 E C -0.885 175.541 176.600 -0.291 0.000 0.977 58 E CA -0.833 55.423 56.400 -0.240 0.000 0.827 58 E CB 1.821 31.420 29.700 -0.168 0.000 1.130 58 E HN 0.243 nan 8.360 nan 0.000 0.394 59 V N 2.432 122.128 119.914 -0.365 0.000 2.709 59 V HA 0.108 4.230 4.120 0.003 0.000 0.308 59 V C -0.529 175.397 176.094 -0.280 0.000 1.062 59 V CA -0.815 61.271 62.300 -0.357 0.000 0.901 59 V CB 1.837 33.232 31.823 -0.714 0.000 1.003 59 V HN 0.703 nan 8.190 nan 0.000 0.425 60 H N 3.714 122.720 119.070 -0.107 0.000 3.224 60 H HA 0.369 4.927 4.556 0.003 0.000 0.265 60 H C 0.528 175.774 175.328 -0.137 0.000 1.461 60 H CA 0.217 56.215 56.048 -0.083 0.000 1.509 60 H CB 0.762 30.511 29.762 -0.022 0.000 1.686 60 H HN 0.788 nan 8.280 nan 0.000 0.514 61 A N 4.149 126.917 122.820 -0.086 0.000 2.407 61 A HA 0.339 4.661 4.320 0.003 0.000 0.248 61 A C 0.488 178.001 177.584 -0.118 0.000 1.082 61 A CA -0.220 51.768 52.037 -0.081 0.000 0.785 61 A CB 0.351 19.314 19.000 -0.062 0.000 1.020 61 A HN 0.704 nan 8.150 nan 0.000 0.489 62 M N 2.271 121.767 119.600 -0.174 0.000 2.018 62 M HA 0.477 4.959 4.480 0.003 0.000 0.311 62 M C -0.253 175.875 176.300 -0.287 0.000 0.928 62 M CA 0.021 55.155 55.300 -0.276 0.000 0.911 62 M CB 1.673 34.047 32.600 -0.377 0.000 1.447 62 M HN 0.721 nan 8.290 nan 0.000 0.407 63 A N 3.290 125.953 122.820 -0.261 0.000 2.311 63 A HA 0.751 5.073 4.320 0.003 0.000 0.306 63 A C -0.895 176.604 177.584 -0.141 0.000 1.189 63 A CA -0.543 51.406 52.037 -0.147 0.000 0.791 63 A CB 0.408 19.381 19.000 -0.045 0.000 1.172 63 A HN 0.673 nan 8.150 nan 0.000 0.481 64 F N 2.351 122.299 119.950 -0.003 0.000 2.571 64 F HA 0.097 4.626 4.527 0.003 0.000 0.384 64 F C 1.449 177.282 175.800 0.054 0.000 1.058 64 F CA 1.387 59.410 58.000 0.038 0.000 1.200 64 F CB 0.050 39.142 39.000 0.152 0.000 1.077 64 F HN 0.844 nan 8.300 nan 0.000 0.558 65 N N 2.070 120.906 118.700 0.227 0.000 2.753 65 N HA -0.221 4.521 4.740 0.003 0.000 0.251 65 N C 0.993 176.568 175.510 0.108 0.000 1.097 65 N CA 1.374 54.517 53.050 0.156 0.000 0.786 65 N CB -1.108 37.484 38.487 0.175 0.000 1.137 65 N HN 1.122 nan 8.380 nan 0.000 0.566 66 G N -2.536 106.307 108.800 0.073 0.000 2.184 66 G HA2 -0.297 3.665 3.960 0.003 0.000 0.264 66 G HA3 -0.297 3.665 3.960 0.003 0.000 0.264 66 G C 0.128 175.057 174.900 0.049 0.000 0.975 66 G CA 1.412 46.536 45.100 0.041 0.000 0.642 66 G HN 1.386 nan 8.290 nan 0.000 0.536 67 T N -2.584 112.019 114.554 0.082 0.000 2.908 67 T HA 0.721 5.073 4.350 0.003 0.000 0.290 67 T C -0.610 174.138 174.700 0.080 0.000 1.034 67 T CA -0.539 61.608 62.100 0.079 0.000 1.010 67 T CB 3.001 71.928 68.868 0.098 0.000 1.068 67 T HN 0.815 nan 8.240 nan 0.000 0.481 68 V N 4.152 124.098 119.914 0.053 0.000 2.376 68 V HA 0.464 4.586 4.120 0.003 0.000 0.287 68 V C -2.096 173.991 176.094 -0.012 0.000 1.015 68 V CA -1.845 60.479 62.300 0.040 0.000 0.834 68 V CB 1.309 33.176 31.823 0.074 0.000 1.001 68 V HN 0.839 nan 8.190 nan 0.000 0.428 69 P HA 0.229 nan 4.420 nan 0.000 0.275 69 P C 0.401 177.768 177.300 0.112 0.000 1.266 69 P CA 0.015 63.114 63.100 -0.001 0.000 0.793 69 P CB 0.915 32.571 31.700 -0.073 0.000 1.074 70 G N 0.618 109.527 108.800 0.182 0.000 2.664 70 G HA2 0.264 4.226 3.960 0.003 0.000 0.242 70 G HA3 0.264 4.226 3.960 0.003 0.000 0.242 70 G C -2.266 172.819 174.900 0.308 0.000 1.225 70 G CA -0.836 44.445 45.100 0.302 0.000 0.849 70 G HN 0.422 nan 8.290 nan 0.000 0.581 71 P HA 0.119 nan 4.420 nan 0.000 0.272 71 P C -0.368 177.053 177.300 0.202 0.000 1.223 71 P CA -0.559 62.698 63.100 0.262 0.000 0.784 71 P CB 1.147 32.966 31.700 0.198 0.000 0.923 72 L N 2.920 124.211 121.223 0.113 0.000 2.313 72 L HA 0.253 4.595 4.340 0.003 0.000 0.282 72 L C 0.265 177.116 176.870 -0.032 0.000 1.092 72 L CA 0.185 54.959 54.840 -0.109 0.000 0.831 72 L CB -0.185 41.718 42.059 -0.260 0.000 1.159 72 L HN 0.296 nan 8.230 nan 0.000 0.442 73 M N 5.016 124.541 119.600 -0.126 0.000 2.209 73 M HA 0.438 4.920 4.480 0.003 0.000 0.355 73 M C -0.956 175.322 176.300 -0.037 0.000 1.171 73 M CA -0.582 54.551 55.300 -0.278 0.000 1.069 73 M CB 1.648 33.715 32.600 -0.887 0.000 1.622 73 M HN 0.277 nan 8.290 nan 0.000 0.459 74 V N 4.607 124.690 119.914 0.283 0.000 2.409 74 V HA 0.690 4.812 4.120 0.003 0.000 0.291 74 V C -0.220 175.996 176.094 0.203 0.000 1.020 74 V CA -0.695 61.627 62.300 0.036 0.000 0.848 74 V CB 1.525 33.102 31.823 -0.411 0.000 0.990 74 V HN 0.759 nan 8.190 nan 0.000 0.430 75 V N 1.991 121.928 119.914 0.040 0.000 3.119 75 V HA 0.745 4.867 4.120 0.003 0.000 0.311 75 V C -0.976 175.025 176.094 -0.155 0.000 1.259 75 V CA -0.864 61.461 62.300 0.041 0.000 1.067 75 V CB 2.282 34.139 31.823 0.056 0.000 1.123 75 V HN 0.817 nan 8.190 nan 0.000 0.463 76 H N -0.258 118.842 119.070 0.050 0.000 2.616 76 H HA 0.563 5.121 4.556 0.003 0.000 0.353 76 H C -0.197 175.139 175.328 0.013 0.000 1.170 76 H CA -0.237 55.837 56.048 0.044 0.000 1.212 76 H CB 1.349 31.132 29.762 0.036 0.000 1.653 76 H HN 0.911 nan 8.280 nan 0.000 0.537 77 Q N 1.324 121.214 119.800 0.151 0.000 2.283 77 Q HA -0.102 4.240 4.340 0.003 0.000 0.301 77 Q C -0.371 175.640 176.000 0.019 0.000 1.063 77 Q CA 0.581 56.428 55.803 0.073 0.000 0.952 77 Q CB 0.155 28.950 28.738 0.095 0.000 1.166 77 Q HN 0.737 nan 8.270 nan 0.000 0.381 78 D N 1.522 121.879 120.400 -0.073 0.000 2.911 78 D HA -0.169 4.473 4.640 0.003 0.000 0.199 78 D C -0.798 175.380 176.300 -0.203 0.000 1.041 78 D CA 1.200 55.107 54.000 -0.156 0.000 1.013 78 D CB -0.671 40.084 40.800 -0.075 0.000 1.093 78 D HN 0.627 nan 8.370 nan 0.000 0.431 79 D N -0.597 119.729 120.400 -0.124 0.000 2.363 79 D HA 0.180 4.822 4.640 0.003 0.000 0.240 79 D C 0.490 176.592 176.300 -0.331 0.000 1.236 79 D CA 0.387 54.332 54.000 -0.091 0.000 0.927 79 D CB 0.216 41.011 40.800 -0.009 0.000 1.150 79 D HN 0.069 nan 8.370 nan 0.000 0.458 80 Y N -0.138 120.056 120.300 -0.177 0.000 2.387 80 Y HA 0.412 4.963 4.550 0.003 0.000 0.336 80 Y C 0.239 175.910 175.900 -0.381 0.000 1.067 80 Y CA -0.833 57.089 58.100 -0.298 0.000 1.114 80 Y CB 1.170 39.500 38.460 -0.216 0.000 1.208 80 Y HN 0.113 nan 8.280 nan 0.000 0.458 81 L N 3.224 124.101 121.223 -0.576 0.000 2.287 81 L HA 0.469 4.811 4.340 0.003 0.000 0.287 81 L C -0.632 175.993 176.870 -0.407 0.000 1.022 81 L CA -0.392 54.128 54.840 -0.532 0.000 0.814 81 L CB 0.942 42.449 42.059 -0.920 0.000 1.217 81 L HN 0.737 nan 8.230 nan 0.000 0.420 82 E N 5.224 125.333 120.200 -0.153 0.000 2.149 82 E HA 0.290 4.642 4.350 0.003 0.000 0.255 82 E C -1.581 175.028 176.600 0.014 0.000 0.888 82 E CA -0.782 55.571 56.400 -0.078 0.000 0.742 82 E CB 1.432 31.084 29.700 -0.080 0.000 1.164 82 E HN 0.514 nan 8.360 nan 0.000 0.422 83 L N 4.071 125.330 121.223 0.061 0.000 2.282 83 L HA 0.442 4.784 4.340 0.003 0.000 0.288 83 L C -0.703 176.233 176.870 0.111 0.000 1.033 83 L CA -0.001 54.920 54.840 0.135 0.000 0.807 83 L CB 1.768 43.950 42.059 0.204 0.000 1.209 83 L HN 0.357 nan 8.230 nan 0.000 0.423 84 T N 6.532 121.145 114.554 0.099 0.000 2.728 84 T HA 0.441 4.793 4.350 0.003 0.000 0.296 84 T C -0.576 174.186 174.700 0.103 0.000 0.940 84 T CA -0.055 62.096 62.100 0.085 0.000 1.013 84 T CB 0.469 69.373 68.868 0.060 0.000 0.912 84 T HN 0.446 nan 8.240 nan 0.000 0.484 85 L N 5.771 127.061 121.223 0.112 0.000 2.313 85 L HA 0.650 4.992 4.340 0.003 0.000 0.283 85 L C -1.031 175.908 176.870 0.115 0.000 1.013 85 L CA -0.501 54.418 54.840 0.132 0.000 0.816 85 L CB 0.761 42.919 42.059 0.165 0.000 1.236 85 L HN 0.598 nan 8.230 nan 0.000 0.419 86 I N 4.565 125.200 120.570 0.108 0.000 2.406 86 I HA 0.381 4.553 4.170 0.003 0.000 0.290 86 I C -0.542 175.624 176.117 0.082 0.000 0.999 86 I CA -0.595 60.756 61.300 0.085 0.000 1.124 86 I CB 1.772 39.814 38.000 0.070 0.000 1.289 86 I HN 0.541 nan 8.210 nan 0.000 0.441 87 N N 8.219 126.970 118.700 0.085 0.000 2.626 87 N HA 0.418 5.160 4.740 0.003 0.000 0.242 87 N C -2.736 172.819 175.510 0.076 0.000 1.005 87 N CA -2.165 50.941 53.050 0.094 0.000 0.905 87 N CB 1.170 39.743 38.487 0.144 0.000 1.128 87 N HN 0.126 nan 8.380 nan 0.000 0.512 88 P HA 0.020 nan 4.420 nan 0.000 0.268 88 P C 0.565 177.896 177.300 0.051 0.000 1.208 88 P CA 0.111 63.240 63.100 0.048 0.000 0.777 88 P CB 0.518 32.241 31.700 0.038 0.000 0.875 89 E N 0.239 120.464 120.200 0.042 0.000 2.409 89 E HA -0.145 4.207 4.350 0.003 0.000 0.198 89 E C 0.824 177.447 176.600 0.038 0.000 1.024 89 E CA 1.338 57.761 56.400 0.039 0.000 0.861 89 E CB -0.860 28.859 29.700 0.032 0.000 0.788 89 E HN 0.482 nan 8.360 nan 0.000 0.521 90 T N -1.561 113.016 114.554 0.038 0.000 3.055 90 T HA -0.009 4.343 4.350 0.003 0.000 0.265 90 T C 0.850 175.577 174.700 0.044 0.000 1.111 90 T CA -0.070 62.052 62.100 0.036 0.000 1.118 90 T CB -0.193 68.694 68.868 0.031 0.000 0.909 90 T HN -0.047 nan 8.240 nan 0.000 0.501 91 N N 2.093 120.825 118.700 0.055 0.000 2.424 91 N HA 0.239 4.981 4.740 0.003 0.000 0.257 91 N C 1.493 177.042 175.510 0.066 0.000 1.250 91 N CA 0.619 53.713 53.050 0.074 0.000 0.946 91 N CB 1.383 39.939 38.487 0.115 0.000 1.175 91 N HN 0.493 nan 8.380 nan 0.000 0.477 92 T N -2.681 111.912 114.554 0.067 0.000 3.000 92 T HA 0.296 4.648 4.350 0.003 0.000 0.248 92 T C 0.791 175.505 174.700 0.024 0.000 1.034 92 T CA 0.140 62.267 62.100 0.044 0.000 1.060 92 T CB 0.019 68.914 68.868 0.044 0.000 0.983 92 T HN 0.217 nan 8.240 nan 0.000 0.482 93 L N 1.903 123.125 121.223 -0.002 0.000 2.334 93 L HA 0.574 4.916 4.340 0.003 0.000 0.272 93 L C 0.333 177.046 176.870 -0.262 0.000 1.020 93 L CA -1.304 53.465 54.840 -0.118 0.000 0.812 93 L CB 1.666 43.612 42.059 -0.187 0.000 1.264 93 L HN 0.178 nan 8.230 nan 0.000 0.439 94 M N 2.514 121.991 119.600 -0.206 0.000 2.238 94 M HA 0.247 4.729 4.480 0.003 0.000 0.347 94 M C -0.984 175.093 176.300 -0.371 0.000 1.173 94 M CA 0.439 55.631 55.300 -0.181 0.000 1.147 94 M CB 0.197 32.752 32.600 -0.075 0.000 1.547 94 M HN 0.537 nan 8.290 nan 0.000 0.455 95 H N 3.049 122.159 119.070 0.067 0.000 2.928 95 H HA 0.568 5.126 4.556 0.003 0.000 0.371 95 H C -0.874 174.487 175.328 0.055 0.000 1.186 95 H CA -0.691 55.393 56.048 0.060 0.000 1.134 95 H CB 1.845 31.627 29.762 0.034 0.000 1.824 95 H HN 0.776 nan 8.280 nan 0.000 0.554 96 N N 0.726 119.550 118.700 0.206 0.000 3.418 96 N HA 0.419 5.161 4.740 0.003 0.000 0.316 96 N C -1.346 174.300 175.510 0.227 0.000 1.601 96 N CA -0.730 52.423 53.050 0.171 0.000 0.805 96 N CB 1.936 40.479 38.487 0.093 0.000 1.873 96 N HN 0.620 nan 8.380 nan 0.000 0.615 97 I N -0.541 120.106 120.570 0.127 0.000 2.644 97 I HA 0.305 4.477 4.170 0.003 0.000 0.291 97 I C -1.878 174.163 176.117 -0.126 0.000 1.180 97 I CA -0.507 60.798 61.300 0.008 0.000 1.040 97 I CB 1.881 39.782 38.000 -0.165 0.000 1.255 97 I HN 0.584 nan 8.210 nan 0.000 0.422 98 D N 7.391 127.628 120.400 -0.271 0.000 2.392 98 D HA 0.306 4.948 4.640 0.003 0.000 0.228 98 D C -1.404 174.683 176.300 -0.354 0.000 1.074 98 D CA -0.026 53.810 54.000 -0.273 0.000 0.838 98 D CB 0.689 41.269 40.800 -0.366 0.000 1.067 98 D HN 0.211 nan 8.370 nan 0.000 0.511 99 F N 3.103 122.915 119.950 -0.229 0.000 2.390 99 F HA 0.223 4.752 4.527 0.003 0.000 0.361 99 F C 1.912 177.610 175.800 -0.170 0.000 1.124 99 F CA -0.427 57.416 58.000 -0.261 0.000 1.149 99 F CB 0.940 39.571 39.000 -0.615 0.000 1.160 99 F HN 0.523 nan 8.300 nan 0.000 0.501 100 H N 2.052 121.133 119.070 0.018 0.000 2.489 100 H HA -0.144 4.414 4.556 0.003 0.000 0.293 100 H C 1.969 177.234 175.328 -0.105 0.000 1.066 100 H CA 0.587 56.668 56.048 0.056 0.000 1.305 100 H CB 0.415 30.319 29.762 0.236 0.000 1.386 100 H HN 0.764 nan 8.280 nan 0.000 0.551 101 A N 1.112 123.755 122.820 -0.295 0.000 2.066 101 A HA 0.198 4.520 4.320 0.003 0.000 0.218 101 A C 1.457 178.665 177.584 -0.627 0.000 1.157 101 A CA 0.648 52.079 52.037 -1.009 0.000 0.670 101 A CB -0.094 18.404 19.000 -0.837 0.000 0.804 101 A HN 0.333 nan 8.150 nan 0.000 0.453 102 A N -0.927 121.482 122.820 -0.685 0.000 2.264 102 A HA 0.616 4.938 4.320 0.003 0.000 0.304 102 A C -0.039 177.369 177.584 -0.295 0.000 1.100 102 A CA -0.145 51.459 52.037 -0.723 0.000 0.839 102 A CB 0.469 18.716 19.000 -1.254 0.000 1.121 102 A HN 0.163 nan 8.150 nan 0.000 0.496 103 T N 0.522 114.976 114.554 -0.166 0.000 2.815 103 T HA 0.681 5.033 4.350 0.003 0.000 0.289 103 T C -0.009 174.665 174.700 -0.043 0.000 1.000 103 T CA 0.495 62.550 62.100 -0.076 0.000 0.958 103 T CB 0.944 69.790 68.868 -0.035 0.000 0.944 103 T HN 2.167 nan 8.240 nan 0.000 0.442 104 G N 1.827 110.606 108.800 -0.035 0.000 2.484 104 G HA2 0.436 4.398 3.960 0.003 0.000 0.685 104 G HA3 0.436 4.398 3.960 0.003 0.000 0.685 104 G C 0.135 175.029 174.900 -0.010 0.000 1.294 104 G CA -0.267 44.826 45.100 -0.012 0.000 0.879 104 G HN 1.722 nan 8.290 nan 0.000 0.646 105 A N -0.350 122.472 122.820 0.004 0.000 2.596 105 A HA 0.093 4.415 4.320 0.003 0.000 0.300 105 A C 1.464 179.053 177.584 0.008 0.000 1.495 105 A CA 1.697 53.741 52.037 0.012 0.000 0.769 105 A CB -1.871 17.142 19.000 0.021 0.000 1.047 105 A HN 2.546 nan 8.150 nan 0.000 0.436 106 L N -3.802 117.423 121.223 0.004 0.000 3.634 106 L HA -0.261 4.081 4.340 0.003 0.000 0.423 106 L C 1.571 178.437 176.870 -0.006 0.000 1.253 106 L CA 0.764 55.608 54.840 0.007 0.000 0.885 106 L CB -2.017 40.054 42.059 0.020 0.000 1.789 106 L HN 2.352 nan 8.230 nan 0.000 0.904 107 G N -1.702 107.081 108.800 -0.028 0.000 2.148 107 G HA2 0.033 3.995 3.960 0.003 0.000 0.254 107 G HA3 0.033 3.995 3.960 0.003 0.000 0.254 107 G C 1.145 176.020 174.900 -0.041 0.000 0.981 107 G CA 0.704 45.768 45.100 -0.060 0.000 0.670 107 G HN 1.860 nan 8.290 nan 0.000 0.528 108 G N -1.843 106.956 108.800 -0.003 0.000 2.231 108 G HA2 0.125 4.087 3.960 0.003 0.000 0.206 108 G HA3 0.125 4.087 3.960 0.003 0.000 0.206 108 G C 1.978 176.910 174.900 0.053 0.000 0.996 108 G CA 1.049 46.180 45.100 0.053 0.000 0.645 108 G HN 1.835 nan 8.290 nan 0.000 0.498 109 G N 0.919 109.733 108.800 0.024 0.000 2.442 109 G HA2 0.164 4.126 3.960 0.003 0.000 0.219 109 G HA3 0.164 4.126 3.960 0.003 0.000 0.219 109 G C 1.753 176.674 174.900 0.036 0.000 1.141 109 G CA 1.887 47.003 45.100 0.027 0.000 0.763 109 G HN 1.512 nan 8.290 nan 0.000 0.554 110 G N 0.108 108.927 108.800 0.032 0.000 2.509 110 G HA2 0.067 4.029 3.960 0.003 0.000 0.218 110 G HA3 0.067 4.029 3.960 0.003 0.000 0.218 110 G C 1.460 176.381 174.900 0.036 0.000 1.124 110 G CA 0.340 45.459 45.100 0.030 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.547 111 L N 0.489 121.740 121.223 0.046 0.000 2.766 111 L HA 0.195 4.537 4.340 0.003 0.000 0.242 111 L C 1.677 178.586 176.870 0.064 0.000 1.136 111 L CA 0.812 55.683 54.840 0.053 0.000 0.933 111 L CB 0.603 42.697 42.059 0.058 0.000 1.241 111 L HN 0.242 nan 8.230 nan 0.000 0.522 112 T N -4.839 109.758 114.554 0.071 0.000 3.288 112 T HA 0.213 4.565 4.350 0.003 0.000 0.293 112 T C 0.297 175.049 174.700 0.086 0.000 1.008 112 T CA -0.432 61.721 62.100 0.089 0.000 0.929 112 T CB -0.067 68.870 68.868 0.115 0.000 1.152 112 T HN 0.075 nan 8.240 nan 0.000 0.517 113 E N 2.730 122.969 120.200 0.064 0.000 2.159 113 E HA 0.323 4.675 4.350 0.003 0.000 0.272 113 E C -0.012 176.623 176.600 0.057 0.000 1.138 113 E CA -0.204 56.229 56.400 0.054 0.000 0.915 113 E CB 0.281 29.999 29.700 0.031 0.000 1.028 113 E HN 0.705 nan 8.360 nan 0.000 0.423 114 I N 0.547 121.162 120.570 0.076 0.000 2.418 114 I HA 0.376 4.548 4.170 0.003 0.000 0.287 114 I C -0.371 175.787 176.117 0.068 0.000 1.008 114 I CA -1.048 60.298 61.300 0.077 0.000 1.104 114 I CB 1.345 39.404 38.000 0.098 0.000 1.264 114 I HN 0.164 nan 8.210 nan 0.000 0.438 115 N N 6.191 124.919 118.700 0.047 0.000 2.399 115 N HA 0.309 5.051 4.740 0.003 0.000 0.250 115 N C -2.579 172.965 175.510 0.056 0.000 1.272 115 N CA -1.039 52.033 53.050 0.036 0.000 0.928 115 N CB 0.219 38.720 38.487 0.024 0.000 1.158 115 N HN 0.452 nan 8.380 nan 0.000 0.463 116 P HA 0.009 nan 4.420 nan 0.000 0.262 116 P C 0.556 177.885 177.300 0.049 0.000 1.182 116 P CA 1.025 64.162 63.100 0.062 0.000 0.761 116 P CB 0.378 32.109 31.700 0.052 0.000 0.795 117 G N 1.467 110.297 108.800 0.051 0.000 2.157 117 G HA2 -0.204 3.758 3.960 0.003 0.000 0.239 117 G HA3 -0.204 3.758 3.960 0.003 0.000 0.239 117 G C -0.082 174.844 174.900 0.042 0.000 0.982 117 G CA -0.313 44.812 45.100 0.042 0.000 0.650 117 G HN 0.544 nan 8.290 nan 0.000 0.527 118 E N -0.093 120.138 120.200 0.052 0.000 2.263 118 E HA 0.630 4.982 4.350 0.003 0.000 0.264 118 E C 0.056 176.693 176.600 0.061 0.000 0.923 118 E CA -0.835 55.595 56.400 0.051 0.000 0.802 118 E CB 1.608 31.338 29.700 0.051 0.000 1.228 118 E HN 0.478 nan 8.360 nan 0.000 0.417 119 K N -0.245 120.189 120.400 0.057 0.000 2.433 119 K HA 0.725 5.047 4.320 0.003 0.000 0.252 119 K C -0.972 175.666 176.600 0.063 0.000 1.015 119 K CA -0.712 55.613 56.287 0.064 0.000 0.860 119 K CB 2.416 34.950 32.500 0.057 0.000 1.359 119 K HN 0.392 nan 8.250 nan 0.000 0.452 120 T N 0.431 115.029 114.554 0.072 0.000 2.853 120 T HA 0.541 4.893 4.350 0.003 0.000 0.311 120 T C -1.704 173.040 174.700 0.074 0.000 1.307 120 T CA -0.829 61.314 62.100 0.070 0.000 1.019 120 T CB 0.972 69.888 68.868 0.081 0.000 1.264 120 T HN 0.578 nan 8.240 nan 0.000 0.497 121 I N 3.742 124.351 120.570 0.064 0.000 2.447 121 I HA 0.528 4.700 4.170 0.003 0.000 0.287 121 I C -1.122 175.037 176.117 0.070 0.000 1.023 121 I CA -0.952 60.385 61.300 0.063 0.000 1.083 121 I CB 1.853 39.875 38.000 0.036 0.000 1.245 121 I HN 0.402 nan 8.210 nan 0.000 0.434 122 L N 7.250 128.531 121.223 0.096 0.000 2.329 122 L HA 0.605 4.947 4.340 0.003 0.000 0.279 122 L C -0.549 176.375 176.870 0.091 0.000 1.014 122 L CA -0.180 54.729 54.840 0.116 0.000 0.814 122 L CB 1.541 43.710 42.059 0.184 0.000 1.257 122 L HN 0.592 nan 8.230 nan 0.000 0.424 123 R N 4.470 125.019 120.500 0.082 0.000 2.562 123 R HA 0.686 5.028 4.340 0.003 0.000 0.298 123 R C -1.757 174.631 176.300 0.147 0.000 0.961 123 R CA -0.570 55.554 56.100 0.040 0.000 0.881 123 R CB 1.260 31.564 30.300 0.007 0.000 1.159 123 R HN 0.677 nan 8.270 nan 0.000 0.450 124 F N 0.478 120.403 119.950 -0.041 0.000 2.613 124 F HA 0.492 5.021 4.527 0.003 0.000 0.310 124 F C -1.237 174.517 175.800 -0.077 0.000 1.085 124 F CA -1.254 56.714 58.000 -0.053 0.000 0.945 124 F CB 1.295 40.201 39.000 -0.157 0.000 1.298 124 F HN 0.283 nan 8.300 nan 0.000 0.455 125 K N 2.172 122.573 120.400 0.001 0.000 2.258 125 K HA 0.664 4.986 4.320 0.003 0.000 0.284 125 K C -0.408 176.074 176.600 -0.197 0.000 1.051 125 K CA -0.513 55.514 56.287 -0.434 0.000 0.923 125 K CB 1.202 33.429 32.500 -0.454 0.000 1.046 125 K HN 0.935 nan 8.250 nan 0.000 0.474 126 A N 3.989 126.609 122.820 -0.333 0.000 2.915 126 A HA 0.073 4.395 4.320 0.003 0.000 0.292 126 A C 1.037 178.555 177.584 -0.110 0.000 1.632 126 A CA -0.326 51.628 52.037 -0.138 0.000 1.337 126 A CB -0.602 18.294 19.000 -0.172 0.000 1.111 126 A HN 0.926 nan 8.150 nan 0.000 0.569 127 T N -1.151 113.356 114.554 -0.077 0.000 3.055 127 T HA 0.087 4.439 4.350 0.003 0.000 0.265 127 T C 0.625 175.332 174.700 0.012 0.000 1.111 127 T CA 0.821 62.892 62.100 -0.049 0.000 1.118 127 T CB -0.186 68.661 68.868 -0.036 0.000 0.909 127 T HN 0.537 nan 8.240 nan 0.000 0.501 128 K N 2.304 122.728 120.400 0.040 0.000 2.397 128 K HA 0.459 4.781 4.320 0.003 0.000 0.253 128 K C -3.169 173.591 176.600 0.266 0.000 0.932 128 K CA -2.435 53.942 56.287 0.150 0.000 0.795 128 K CB 2.345 34.971 32.500 0.210 0.000 1.159 128 K HN 0.034 nan 8.250 nan 0.000 0.424 129 P HA 0.300 nan 4.420 nan 0.000 0.285 129 P C -0.260 177.101 177.300 0.101 0.000 1.259 129 P CA 0.032 63.303 63.100 0.284 0.000 0.794 129 P CB 1.493 33.373 31.700 0.300 0.000 0.940 130 G N 1.061 109.809 108.800 -0.087 0.000 2.337 130 G HA2 0.351 4.313 3.960 0.003 0.000 0.298 130 G HA3 0.351 4.313 3.960 0.003 0.000 0.298 130 G C -1.153 173.364 174.900 -0.638 0.000 1.335 130 G CA -0.423 44.041 45.100 -1.061 0.000 0.875 130 G HN 0.481 nan 8.290 nan 0.000 0.579 131 V N -2.046 117.387 119.914 -0.801 0.000 2.539 131 V HA 0.925 5.047 4.120 0.003 0.000 0.292 131 V C -0.608 175.211 176.094 -0.459 0.000 1.045 131 V CA -0.914 61.183 62.300 -0.338 0.000 0.945 131 V CB 0.911 32.609 31.823 -0.210 0.000 0.993 131 V HN 0.748 nan 8.190 nan 0.000 0.464 132 F N 1.586 121.503 119.950 -0.056 0.000 2.581 132 F HA 0.604 5.133 4.527 0.003 0.000 0.311 132 F C 0.054 175.845 175.800 -0.015 0.000 1.113 132 F CA -0.952 57.060 58.000 0.019 0.000 0.935 132 F CB 2.212 41.263 39.000 0.085 0.000 1.232 132 F HN 0.428 nan 8.300 nan 0.000 0.445 133 V N 3.073 123.054 119.914 0.113 0.000 2.843 133 V HA 0.064 4.186 4.120 0.003 0.000 0.305 133 V C -0.658 175.320 176.094 -0.194 0.000 1.065 133 V CA -0.017 62.196 62.300 -0.145 0.000 1.116 133 V CB 0.529 32.194 31.823 -0.264 0.000 0.968 133 V HN 0.641 nan 8.190 nan 0.000 0.487 134 Y N 2.865 123.006 120.300 -0.264 0.000 2.536 134 Y HA 0.877 5.429 4.550 0.003 0.000 0.347 134 Y C -0.516 175.222 175.900 -0.270 0.000 1.000 134 Y CA -1.410 56.414 58.100 -0.460 0.000 1.051 134 Y CB 1.494 39.475 38.460 -0.799 0.000 1.259 134 Y HN 0.854 nan 8.280 nan 0.000 0.468 135 H N -0.253 118.783 119.070 -0.056 0.000 3.042 135 H HA 0.486 5.044 4.556 0.003 0.000 0.346 135 H C -1.476 174.008 175.328 0.261 0.000 1.294 135 H CA -1.502 54.628 56.048 0.137 0.000 1.141 135 H CB 0.710 30.490 29.762 0.029 0.000 1.872 135 H HN 1.129 nan 8.280 nan 0.000 0.541 136 C N 1.690 121.309 119.300 0.532 0.000 2.652 136 C HA 0.737 5.199 4.460 0.003 0.000 0.412 136 C C 0.752 175.947 174.990 0.342 0.000 1.294 136 C CA 0.747 59.987 59.018 0.371 0.000 2.127 136 C CB -0.984 26.924 27.740 0.279 0.000 2.691 136 C HN 0.997 nan 8.230 nan 0.000 0.615 137 A N 6.107 129.030 122.820 0.172 0.000 3.399 137 A HA 0.497 4.819 4.320 0.003 0.000 0.262 137 A C -2.942 174.654 177.584 0.019 0.000 1.145 137 A CA -0.637 51.486 52.037 0.143 0.000 0.916 137 A CB 0.189 19.307 19.000 0.197 0.000 1.360 137 A HN 0.699 nan 8.150 nan 0.000 0.628 138 P HA 0.365 nan 4.420 nan 0.000 0.276 138 P C -2.681 174.588 177.300 -0.051 0.000 1.243 138 P CA -1.067 61.955 63.100 -0.131 0.000 0.768 138 P CB 0.229 31.734 31.700 -0.325 0.000 0.856 139 P HA -0.020 nan 4.420 nan 0.000 0.261 139 P C 1.152 178.459 177.300 0.013 0.000 1.173 139 P CA 1.531 64.637 63.100 0.010 0.000 0.760 139 P CB -0.007 31.698 31.700 0.008 0.000 0.783 140 G N 2.881 111.701 108.800 0.034 0.000 2.199 140 G HA2 -0.299 3.663 3.960 0.003 0.000 0.254 140 G HA3 -0.299 3.663 3.960 0.003 0.000 0.254 140 G C 0.426 175.382 174.900 0.093 0.000 0.982 140 G CA 0.262 45.388 45.100 0.045 0.000 0.632 140 G HN 0.529 nan 8.290 nan 0.000 0.529 141 M N 0.554 120.223 119.600 0.114 0.000 3.262 141 M HA 0.278 4.760 4.480 0.003 0.000 0.450 141 M C 1.603 178.053 176.300 0.251 0.000 1.524 141 M CA -0.215 55.243 55.300 0.262 0.000 0.770 141 M CB 1.159 33.972 32.600 0.354 0.000 1.459 141 M HN 0.016 nan 8.290 nan 0.000 0.517 142 V N 1.903 121.913 119.914 0.160 0.000 2.223 142 V HA -0.133 3.989 4.120 0.003 0.000 0.244 142 V C -0.431 175.769 176.094 0.178 0.000 1.045 142 V CA 2.055 64.443 62.300 0.146 0.000 1.000 142 V CB -1.566 30.332 31.823 0.125 0.000 0.635 142 V HN 0.335 nan 8.190 nan 0.000 0.445 143 P HA -0.200 nan 4.420 nan 0.000 0.218 143 P C 1.445 178.862 177.300 0.195 0.000 1.149 143 P CA 1.676 64.839 63.100 0.105 0.000 0.817 143 P CB -0.188 31.534 31.700 0.036 0.000 0.785 144 W N 1.395 122.743 121.300 0.079 0.000 2.335 144 W HA -0.180 4.482 4.660 0.004 0.000 0.311 144 W C 2.491 179.116 176.519 0.177 0.000 1.213 144 W CA 1.665 59.069 57.345 0.098 0.000 1.274 144 W CB -1.386 28.178 29.460 0.173 0.000 1.148 144 W HN 0.098 nan 8.180 nan 0.000 0.498 145 H N -1.343 117.730 119.070 0.005 0.000 2.353 145 H HA -0.150 4.408 4.556 0.003 0.000 0.300 145 H C 2.172 177.453 175.328 -0.078 0.000 1.090 145 H CA 1.956 57.912 56.048 -0.152 0.000 1.327 145 H CB -0.401 29.356 29.762 -0.009 0.000 1.383 145 H HN 0.022 nan 8.280 nan 0.000 0.508 146 V N 1.197 121.184 119.914 0.122 0.000 2.307 146 V HA -0.189 3.933 4.120 0.003 0.000 0.245 146 V C 2.695 178.796 176.094 0.011 0.000 1.045 146 V CA 1.642 63.970 62.300 0.047 0.000 1.024 146 V CB -0.419 31.377 31.823 -0.044 0.000 0.651 146 V HN 0.394 nan 8.190 nan 0.000 0.449 147 V N -2.677 117.267 119.914 0.049 0.000 3.510 147 V HA 0.071 4.193 4.120 0.003 0.000 0.270 147 V C 1.636 177.830 176.094 0.167 0.000 1.201 147 V CA 1.470 63.835 62.300 0.109 0.000 1.166 147 V CB -0.231 31.745 31.823 0.255 0.000 0.825 147 V HN 0.419 nan 8.190 nan 0.000 0.484 148 S N 0.864 116.588 115.700 0.039 0.000 2.634 148 S HA 0.464 4.936 4.470 0.003 0.000 0.221 148 S C 1.578 176.235 174.600 0.095 0.000 0.952 148 S CA 0.663 58.883 58.200 0.033 0.000 0.930 148 S CB 0.146 63.149 63.200 -0.328 0.000 0.780 148 S HN 1.345 nan 8.310 nan 0.000 0.498 149 G N 1.578 110.411 108.800 0.056 0.000 2.141 149 G HA2 -0.258 3.704 3.960 0.003 0.000 0.231 149 G HA3 -0.258 3.704 3.960 0.003 0.000 0.231 149 G C 0.190 175.088 174.900 -0.003 0.000 0.984 149 G CA 0.043 45.153 45.100 0.016 0.000 0.660 149 G HN 0.495 nan 8.290 nan 0.000 0.525 150 M N 1.601 121.186 119.600 -0.024 0.000 3.586 150 M HA 0.404 4.886 4.480 0.003 0.000 0.225 150 M C 0.288 176.733 176.300 0.242 0.000 1.428 150 M CA 0.098 55.377 55.300 -0.034 0.000 1.613 150 M CB -0.613 31.863 32.600 -0.206 0.000 1.063 150 M HN 0.575 nan 8.290 nan 0.000 0.593 151 N N -0.036 118.804 118.700 0.234 0.000 2.710 151 N HA 0.866 5.608 4.740 0.003 0.000 0.257 151 N C -0.827 174.570 175.510 -0.189 0.000 1.327 151 N CA -0.882 52.217 53.050 0.081 0.000 0.861 151 N CB 1.431 39.924 38.487 0.011 0.000 1.532 151 N HN 0.179 nan 8.380 nan 0.000 0.499 152 G N -0.755 107.564 108.800 -0.802 0.000 2.772 152 G HA2 0.893 4.855 3.960 0.003 0.000 0.284 152 G HA3 0.893 4.855 3.960 0.003 0.000 0.284 152 G C -1.762 172.605 174.900 -0.889 0.000 1.217 152 G CA -0.322 44.272 45.100 -0.844 0.000 0.831 152 G HN 1.062 nan 8.290 nan 0.000 0.523 153 A N -0.958 121.430 122.820 -0.721 0.000 2.609 153 A HA 0.803 5.125 4.320 0.003 0.000 0.291 153 A C -0.954 176.601 177.584 -0.049 0.000 1.096 153 A CA -0.206 51.619 52.037 -0.353 0.000 0.684 153 A CB 1.203 19.937 19.000 -0.444 0.000 1.282 153 A HN 1.841 nan 8.150 nan 0.000 0.412 154 I N -1.692 118.944 120.570 0.111 0.000 2.957 154 I HA 0.873 5.045 4.170 0.003 0.000 0.310 154 I C -0.632 175.521 176.117 0.060 0.000 1.063 154 I CA -1.191 60.163 61.300 0.090 0.000 1.033 154 I CB 2.218 40.339 38.000 0.202 0.000 1.230 154 I HN 0.770 nan 8.210 nan 0.000 0.447 155 M N 4.199 123.807 119.600 0.013 0.000 2.253 155 M HA 0.554 5.036 4.480 0.003 0.000 0.314 155 M C -1.900 174.445 176.300 0.075 0.000 1.019 155 M CA -0.693 54.634 55.300 0.046 0.000 0.932 155 M CB 1.891 34.468 32.600 -0.038 0.000 1.606 155 M HN 0.532 nan 8.290 nan 0.000 0.430 156 V N 6.711 126.737 119.914 0.186 0.000 2.275 156 V HA 0.335 4.457 4.120 0.003 0.000 0.272 156 V C -0.043 176.172 176.094 0.203 0.000 1.028 156 V CA -0.596 61.792 62.300 0.147 0.000 0.810 156 V CB 0.745 32.687 31.823 0.198 0.000 1.043 156 V HN 0.829 nan 8.190 nan 0.000 0.453 157 L N 6.946 128.170 121.223 0.002 0.000 2.439 157 L HA 0.313 4.655 4.340 0.003 0.000 0.269 157 L C -2.048 174.887 176.870 0.108 0.000 1.179 157 L CA -1.492 53.337 54.840 -0.018 0.000 0.828 157 L CB 0.873 42.782 42.059 -0.250 0.000 1.106 157 L HN 0.361 nan 8.230 nan 0.000 0.467 158 P HA 0.066 nan 4.420 nan 0.000 0.269 158 P C 0.014 177.441 177.300 0.211 0.000 1.209 158 P CA -0.134 63.051 63.100 0.141 0.000 0.776 158 P CB 0.481 32.234 31.700 0.088 0.000 0.876 159 R N 1.561 122.160 120.500 0.166 0.000 2.159 159 R HA -0.127 4.215 4.340 0.003 0.000 0.237 159 R C 0.811 177.138 176.300 0.045 0.000 1.131 159 R CA 1.143 57.300 56.100 0.096 0.000 0.982 159 R CB -0.183 30.132 30.300 0.025 0.000 0.868 159 R HN 0.523 nan 8.270 nan 0.000 0.453 160 E N 0.257 120.508 120.200 0.084 0.000 2.419 160 E HA 0.153 4.505 4.350 0.003 0.000 0.190 160 E C 0.692 177.348 176.600 0.094 0.000 1.040 160 E CA 0.237 56.697 56.400 0.100 0.000 0.900 160 E CB 0.303 30.093 29.700 0.151 0.000 1.054 160 E HN 0.425 nan 8.360 nan 0.000 0.462 161 G N 0.742 109.567 108.800 0.041 0.000 2.782 161 G HA2 -0.280 3.682 3.960 0.003 0.000 0.228 161 G HA3 -0.280 3.682 3.960 0.003 0.000 0.228 161 G C -0.269 174.505 174.900 -0.210 0.000 1.372 161 G CA -0.524 44.519 45.100 -0.095 0.000 0.862 161 G HN 0.189 nan 8.290 nan 0.000 0.547 162 L N 0.478 121.485 121.223 -0.359 0.000 2.436 162 L HA 0.638 4.980 4.340 0.003 0.000 0.265 162 L C 0.653 177.217 176.870 -0.511 0.000 1.168 162 L CA -0.419 54.176 54.840 -0.409 0.000 0.815 162 L CB 0.972 42.784 42.059 -0.412 0.000 1.109 162 L HN 0.701 nan 8.230 nan 0.000 0.462 163 H N -1.290 117.737 119.070 -0.070 0.000 2.928 163 H HA 0.284 4.842 4.556 0.003 0.000 0.371 163 H C -0.877 174.433 175.328 -0.030 0.000 1.186 163 H CA -0.969 55.037 56.048 -0.071 0.000 1.134 163 H CB 1.348 31.086 29.762 -0.040 0.000 1.824 163 H HN 0.624 nan 8.280 nan 0.000 0.554 164 D N -0.044 120.315 120.400 -0.069 0.000 2.414 164 D HA 0.096 4.738 4.640 0.003 0.000 0.259 164 D C 1.574 177.892 176.300 0.030 0.000 1.269 164 D CA -0.203 53.715 54.000 -0.137 0.000 1.028 164 D CB 0.075 40.716 40.800 -0.265 0.000 1.093 164 D HN 0.666 nan 8.370 nan 0.000 0.545 165 G N -1.217 107.599 108.800 0.028 0.000 2.509 165 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 165 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 165 G C 1.018 175.936 174.900 0.030 0.000 1.124 165 G CA 0.242 45.367 45.100 0.041 0.000 0.776 165 G HN 0.482 nan 8.290 nan 0.000 0.547 166 K N -0.273 120.141 120.400 0.023 0.000 2.372 166 K HA 0.302 4.624 4.320 0.003 0.000 0.200 166 K C 1.469 178.073 176.600 0.007 0.000 1.022 166 K CA 0.282 56.577 56.287 0.013 0.000 1.125 166 K CB 0.673 33.180 32.500 0.013 0.000 0.855 166 K HN 0.223 nan 8.250 nan 0.000 0.524 167 G N 2.150 110.961 108.800 0.017 0.000 2.162 167 G HA2 -0.253 3.709 3.960 0.003 0.000 0.260 167 G HA3 -0.253 3.709 3.960 0.003 0.000 0.260 167 G C -0.126 174.829 174.900 0.092 0.000 0.976 167 G CA 0.053 45.152 45.100 -0.003 0.000 0.655 167 G HN 0.118 nan 8.290 nan 0.000 0.533 168 K N 0.749 121.191 120.400 0.069 0.000 2.270 168 K HA 0.604 4.926 4.320 0.003 0.000 0.276 168 K C 0.812 177.429 176.600 0.029 0.000 1.023 168 K CA 0.304 56.622 56.287 0.051 0.000 0.955 168 K CB 1.202 33.688 32.500 -0.023 0.000 0.975 168 K HN 0.674 nan 8.250 nan 0.000 0.471 169 A N 3.612 126.415 122.820 -0.027 0.000 2.462 169 A HA 0.272 4.594 4.320 0.003 0.000 0.243 169 A C -0.107 177.277 177.584 -0.335 0.000 1.076 169 A CA -0.156 51.696 52.037 -0.309 0.000 0.773 169 A CB -0.068 18.787 19.000 -0.241 0.000 1.010 169 A HN 0.636 nan 8.150 nan 0.000 0.493 170 L N 2.722 123.682 121.223 -0.437 0.000 2.342 170 L HA 0.382 4.724 4.340 0.003 0.000 0.276 170 L C -0.424 176.348 176.870 -0.164 0.000 0.997 170 L CA -0.191 54.368 54.840 -0.469 0.000 0.838 170 L CB 1.980 43.523 42.059 -0.860 0.000 1.224 170 L HN 0.696 nan 8.230 nan 0.000 0.416 171 T N 1.775 116.352 114.554 0.038 0.000 2.791 171 T HA 0.412 4.764 4.350 0.003 0.000 0.288 171 T C -0.493 174.336 174.700 0.215 0.000 0.999 171 T CA -0.466 61.641 62.100 0.012 0.000 0.952 171 T CB 0.418 69.233 68.868 -0.087 0.000 0.938 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 Y N 0.815 121.251 120.300 0.226 0.000 2.301 172 Y HA 0.471 5.023 4.550 0.003 0.000 0.328 172 Y C 0.770 176.653 175.900 -0.029 0.000 1.242 172 Y CA -1.059 57.042 58.100 0.002 0.000 1.323 172 Y CB 0.510 38.912 38.460 -0.097 0.000 1.266 172 Y HN 0.403 nan 8.280 nan 0.000 0.527 173 D N 0.847 121.315 120.400 0.114 0.000 2.213 173 D HA -0.009 4.633 4.640 0.003 0.000 0.205 173 D C 0.089 176.452 176.300 0.104 0.000 0.961 173 D CA 1.076 55.114 54.000 0.063 0.000 0.853 173 D CB 0.287 41.108 40.800 0.035 0.000 0.967 173 D HN 0.745 nan 8.370 nan 0.000 0.496 174 K N -0.268 120.220 120.400 0.146 0.000 2.555 174 K HA 0.557 4.879 4.320 0.003 0.000 0.279 174 K C -1.542 175.008 176.600 -0.083 0.000 0.986 174 K CA -0.846 55.466 56.287 0.042 0.000 0.880 174 K CB 2.341 34.785 32.500 -0.092 0.000 1.474 174 K HN -0.070 nan 8.250 nan 0.000 0.433 175 I N 1.379 121.808 120.570 -0.236 0.000 2.582 175 I HA 0.490 4.662 4.170 0.003 0.000 0.292 175 I C -1.899 174.001 176.117 -0.362 0.000 1.066 175 I CA -0.847 60.250 61.300 -0.339 0.000 1.053 175 I CB 1.540 39.306 38.000 -0.390 0.000 1.241 175 I HN 0.705 nan 8.210 nan 0.000 0.421 176 Y N 6.020 126.280 120.300 -0.068 0.000 2.524 176 Y HA 0.434 4.986 4.550 0.003 0.000 0.344 176 Y C -1.095 174.785 175.900 -0.033 0.000 1.012 176 Y CA -0.514 57.527 58.100 -0.098 0.000 1.068 176 Y CB 1.746 40.098 38.460 -0.181 0.000 1.249 176 Y HN 0.434 nan 8.280 nan 0.000 0.468 177 Y N 2.295 122.587 120.300 -0.012 0.000 2.356 177 Y HA 0.645 5.197 4.550 0.003 0.000 0.334 177 Y C -1.432 174.367 175.900 -0.168 0.000 0.958 177 Y CA -1.875 56.177 58.100 -0.080 0.000 1.196 177 Y CB 0.768 39.191 38.460 -0.061 0.000 1.137 177 Y HN 0.347 nan 8.280 nan 0.000 0.485 178 V N 6.675 126.312 119.914 -0.461 0.000 2.318 178 V HA 0.518 4.640 4.120 0.003 0.000 0.271 178 V C 0.584 176.117 176.094 -0.935 0.000 1.030 178 V CA -0.430 61.410 62.300 -0.766 0.000 0.844 178 V CB 0.927 32.251 31.823 -0.832 0.000 1.015 178 V HN 0.994 nan 8.190 nan 0.000 0.460 179 G N 3.550 111.759 108.800 -0.985 0.000 2.325 179 G HA2 0.520 4.482 3.960 0.003 0.000 0.298 179 G HA3 0.520 4.482 3.960 0.003 0.000 0.298 179 G C -0.501 174.233 174.900 -0.276 0.000 1.134 179 G CA -0.307 44.435 45.100 -0.598 0.000 0.876 179 G HN 0.703 nan 8.290 nan 0.000 0.452 180 E N 1.351 121.486 120.200 -0.108 0.000 2.175 180 E HA 0.415 4.767 4.350 0.003 0.000 0.278 180 E C -0.825 175.741 176.600 -0.057 0.000 0.969 180 E CA -0.704 55.755 56.400 0.100 0.000 0.796 180 E CB 1.296 31.216 29.700 0.367 0.000 1.104 180 E HN 0.334 nan 8.360 nan 0.000 0.395 181 Q N 3.593 123.286 119.800 -0.178 0.000 2.325 181 Q HA 0.195 4.537 4.340 0.003 0.000 0.270 181 Q C -1.726 173.990 176.000 -0.474 0.000 1.020 181 Q CA -0.825 54.738 55.803 -0.401 0.000 0.785 181 Q CB 1.297 29.629 28.738 -0.676 0.000 1.259 181 Q HN 0.541 nan 8.270 nan 0.000 0.452 182 D N 3.435 123.616 120.400 -0.366 0.000 2.295 182 D HA 0.254 4.896 4.640 0.003 0.000 0.248 182 D C -0.765 175.275 176.300 -0.435 0.000 1.154 182 D CA -0.094 53.701 54.000 -0.342 0.000 0.857 182 D CB 0.358 41.069 40.800 -0.149 0.000 1.117 182 D HN 0.204 nan 8.370 nan 0.000 0.468 183 F N 1.076 120.842 119.950 -0.306 0.000 2.507 183 F HA 0.377 4.906 4.527 0.003 0.000 0.327 183 F C -0.364 175.158 175.800 -0.464 0.000 1.068 183 F CA -1.099 56.771 58.000 -0.217 0.000 0.965 183 F CB 1.480 40.378 39.000 -0.171 0.000 1.192 183 F HN 0.199 nan 8.300 nan 0.000 0.476 184 Y N 1.415 121.889 120.300 0.291 0.000 2.705 184 Y HA 0.474 5.026 4.550 0.003 0.000 0.355 184 Y C -0.706 175.305 175.900 0.185 0.000 1.039 184 Y CA -0.922 57.300 58.100 0.203 0.000 1.233 184 Y CB 1.021 39.567 38.460 0.144 0.000 1.103 184 Y HN 0.133 nan 8.280 nan 0.000 0.624 185 V N 4.368 124.444 119.914 0.270 0.000 2.383 185 V HA 0.341 4.463 4.120 0.003 0.000 0.275 185 V C -2.173 174.148 176.094 0.378 0.000 1.036 185 V CA -2.343 60.097 62.300 0.235 0.000 0.889 185 V CB 1.128 32.942 31.823 -0.015 0.000 0.985 185 V HN 0.382 nan 8.190 nan 0.000 0.459 186 P HA 0.260 nan 4.420 nan 0.000 0.269 186 P C -0.416 177.060 177.300 0.293 0.000 1.209 186 P CA -0.036 63.244 63.100 0.299 0.000 0.776 186 P CB 0.591 32.487 31.700 0.327 0.000 0.876 187 R N 1.242 121.835 120.500 0.155 0.000 2.778 187 R HA 0.401 4.743 4.340 0.003 0.000 0.277 187 R C -0.080 176.233 176.300 0.021 0.000 0.977 187 R CA -0.851 55.265 56.100 0.026 0.000 0.950 187 R CB 1.022 31.258 30.300 -0.107 0.000 1.165 187 R HN 0.493 nan 8.270 nan 0.000 0.474 188 D N -0.397 119.993 120.400 -0.017 0.000 2.451 188 D HA -0.056 4.586 4.640 0.003 0.000 0.259 188 D C 0.644 176.929 176.300 -0.026 0.000 1.201 188 D CA -0.574 53.418 54.000 -0.014 0.000 1.028 188 D CB 0.439 41.224 40.800 -0.025 0.000 1.095 188 D HN 0.668 nan 8.370 nan 0.000 0.539 189 E N -0.805 119.384 120.200 -0.019 0.000 2.409 189 E HA -0.173 4.179 4.350 0.003 0.000 0.198 189 E C 0.413 176.994 176.600 -0.032 0.000 1.024 189 E CA 0.502 56.890 56.400 -0.020 0.000 0.861 189 E CB -0.400 29.292 29.700 -0.012 0.000 0.788 189 E HN 0.267 nan 8.360 nan 0.000 0.521 190 N N 0.559 119.235 118.700 -0.040 0.000 2.336 190 N HA 0.046 4.788 4.740 0.003 0.000 0.189 190 N C 0.952 176.418 175.510 -0.073 0.000 1.113 190 N CA 0.878 53.900 53.050 -0.048 0.000 0.858 190 N CB 1.056 39.519 38.487 -0.041 0.000 0.970 190 N HN 0.453 nan 8.380 nan 0.000 0.471 191 G N 0.737 109.481 108.800 -0.095 0.000 2.143 191 G HA2 -0.295 3.667 3.960 0.003 0.000 0.249 191 G HA3 -0.295 3.667 3.960 0.003 0.000 0.249 191 G C -0.002 174.750 174.900 -0.247 0.000 0.981 191 G CA 0.157 45.162 45.100 -0.159 0.000 0.665 191 G HN 0.243 nan 8.290 nan 0.000 0.528 192 K N 0.059 120.355 120.400 -0.174 0.000 2.205 192 K HA 0.579 4.901 4.320 0.003 0.000 0.279 192 K C 0.260 176.774 176.600 -0.143 0.000 1.027 192 K CA -0.586 55.605 56.287 -0.161 0.000 0.932 192 K CB 0.372 32.834 32.500 -0.064 0.000 1.032 192 K HN 0.282 nan 8.250 nan 0.000 0.466 193 Y N 1.862 122.173 120.300 0.019 0.000 2.511 193 Y HA -0.002 4.550 4.550 0.003 0.000 0.332 193 Y C 0.797 176.693 175.900 -0.007 0.000 1.177 193 Y CA 0.190 58.310 58.100 0.032 0.000 1.422 193 Y CB 0.554 39.044 38.460 0.051 0.000 1.271 193 Y HN 0.268 nan 8.280 nan 0.000 0.550 194 K N 3.632 124.125 120.400 0.156 0.000 2.118 194 K HA 0.367 4.689 4.320 0.003 0.000 0.264 194 K C -0.647 175.876 176.600 -0.129 0.000 1.000 194 K CA -0.795 55.455 56.287 -0.061 0.000 0.929 194 K CB 0.897 33.306 32.500 -0.151 0.000 1.021 194 K HN 0.518 nan 8.250 nan 0.000 0.463 195 K N 1.577 121.790 120.400 -0.312 0.000 2.267 195 K HA 0.414 4.736 4.320 0.003 0.000 0.246 195 K C -1.246 175.075 176.600 -0.465 0.000 0.954 195 K CA -0.774 55.387 56.287 -0.211 0.000 0.824 195 K CB 1.329 33.781 32.500 -0.079 0.000 1.167 195 K HN 0.378 nan 8.250 nan 0.000 0.431 196 Y N -0.020 120.382 120.300 0.170 0.000 2.545 196 Y HA 0.161 4.713 4.550 0.003 0.000 0.348 196 Y C 1.045 177.090 175.900 0.243 0.000 1.002 196 Y CA -0.813 57.389 58.100 0.169 0.000 1.039 196 Y CB 1.947 40.482 38.460 0.124 0.000 1.271 196 Y HN 0.642 nan 8.280 nan 0.000 0.467 197 E N 1.465 121.826 120.200 0.267 0.000 2.046 197 E HA 0.088 4.440 4.350 0.003 0.000 0.190 197 E C 0.018 176.725 176.600 0.179 0.000 0.982 197 E CA 1.052 57.568 56.400 0.193 0.000 0.800 197 E CB 0.220 29.988 29.700 0.113 0.000 0.756 197 E HN 0.563 nan 8.360 nan 0.000 0.449 198 A N 0.010 122.843 122.820 0.023 0.000 2.423 198 A HA 0.412 4.734 4.320 0.003 0.000 0.304 198 A C -2.236 175.078 177.584 -0.450 0.000 1.104 198 A CA -1.428 50.534 52.037 -0.125 0.000 0.757 198 A CB 0.971 19.960 19.000 -0.019 0.000 1.313 198 A HN -0.190 nan 8.150 nan 0.000 0.423 199 P HA -0.105 nan 4.420 nan 0.000 0.215 199 P C 1.665 179.009 177.300 0.072 0.000 1.153 199 P CA 2.160 65.082 63.100 -0.297 0.000 0.853 199 P CB 0.115 31.794 31.700 -0.035 0.000 0.788 200 G N 0.003 108.869 108.800 0.109 0.000 2.450 200 G HA2 -0.254 3.708 3.960 0.003 0.000 0.220 200 G HA3 -0.254 3.708 3.960 0.003 0.000 0.220 200 G C 1.150 176.025 174.900 -0.041 0.000 1.130 200 G CA 0.881 46.024 45.100 0.071 0.000 0.760 200 G HN 0.190 nan 8.290 nan 0.000 0.557 201 D N 0.960 121.327 120.400 -0.055 0.000 2.218 201 D HA -0.032 4.610 4.640 0.003 0.000 0.204 201 D C 2.605 178.772 176.300 -0.221 0.000 0.976 201 D CA 1.134 55.116 54.000 -0.031 0.000 0.853 201 D CB -0.216 40.651 40.800 0.113 0.000 0.939 201 D HN 0.375 nan 8.370 nan 0.000 0.481 202 A N -0.430 122.083 122.820 -0.512 0.000 2.208 202 A HA -0.061 4.261 4.320 0.003 0.000 0.209 202 A C 1.844 179.165 177.584 -0.439 0.000 1.161 202 A CA 0.045 51.483 52.037 -0.999 0.000 0.782 202 A CB -0.553 17.888 19.000 -0.931 0.000 0.816 202 A HN 0.220 nan 8.150 nan 0.000 0.477 203 Y N 1.150 121.187 120.300 -0.438 0.000 2.053 203 Y HA -0.289 4.263 4.550 0.003 0.000 0.277 203 Y C 2.284 177.918 175.900 -0.442 0.000 1.159 203 Y CA 2.552 60.257 58.100 -0.659 0.000 1.125 203 Y CB -0.156 37.792 38.460 -0.854 0.000 0.969 203 Y HN 0.467 nan 8.280 nan 0.000 0.492 204 E N -0.404 119.719 120.200 -0.127 0.000 2.051 204 E HA -0.218 4.134 4.350 0.003 0.000 0.192 204 E C 1.808 178.323 176.600 -0.142 0.000 0.991 204 E CA 1.319 57.659 56.400 -0.100 0.000 0.799 204 E CB -0.199 29.499 29.700 -0.002 0.000 0.748 204 E HN 0.555 nan 8.360 nan 0.000 0.449 205 D N 0.061 120.402 120.400 -0.099 0.000 2.144 205 D HA -0.106 4.536 4.640 0.003 0.000 0.199 205 D C 1.956 178.228 176.300 -0.048 0.000 0.984 205 D CA 1.228 55.215 54.000 -0.021 0.000 0.834 205 D CB -0.405 40.456 40.800 0.101 0.000 0.955 205 D HN 0.097 nan 8.370 nan 0.000 0.465 206 T N 0.447 114.917 114.554 -0.140 0.000 2.737 206 T HA -0.077 4.275 4.350 0.003 0.000 0.265 206 T C 2.278 176.889 174.700 -0.149 0.000 1.038 206 T CA 0.656 62.708 62.100 -0.079 0.000 1.144 206 T CB -0.347 68.506 68.868 -0.024 0.000 0.866 206 T HN -0.031 nan 8.240 nan 0.000 0.434 207 V N 1.839 121.540 119.914 -0.354 0.000 2.392 207 V HA -0.218 3.904 4.120 0.003 0.000 0.249 207 V C 2.497 178.490 176.094 -0.169 0.000 1.059 207 V CA 1.819 63.920 62.300 -0.332 0.000 1.051 207 V CB -0.587 30.950 31.823 -0.476 0.000 0.658 207 V HN 0.475 nan 8.190 nan 0.000 0.455 208 K N 0.053 120.386 120.400 -0.112 0.000 2.063 208 K HA -0.174 4.148 4.320 0.003 0.000 0.208 208 K C 1.984 178.580 176.600 -0.006 0.000 1.048 208 K CA 1.850 58.110 56.287 -0.045 0.000 0.928 208 K CB -0.198 32.292 32.500 -0.016 0.000 0.713 208 K HN 0.346 nan 8.250 nan 0.000 0.442 209 V N 1.403 121.336 119.914 0.032 0.000 2.307 209 V HA -0.270 3.852 4.120 0.003 0.000 0.245 209 V C 2.397 178.545 176.094 0.091 0.000 1.045 209 V CA 2.037 64.410 62.300 0.121 0.000 1.024 209 V CB -0.454 31.508 31.823 0.231 0.000 0.651 209 V HN 0.379 nan 8.190 nan 0.000 0.449 210 M N -0.402 119.134 119.600 -0.106 0.000 2.106 210 M HA -0.227 4.255 4.480 0.003 0.000 0.259 210 M C 2.382 178.544 176.300 -0.231 0.000 1.068 210 M CA 1.973 57.000 55.300 -0.454 0.000 1.100 210 M CB -0.519 31.803 32.600 -0.463 0.000 1.351 210 M HN 0.185 nan 8.290 nan 0.000 0.404 211 R N -0.299 120.130 120.500 -0.118 0.000 2.237 211 R HA -0.085 4.257 4.340 0.003 0.000 0.219 211 R C 2.206 178.497 176.300 -0.015 0.000 1.080 211 R CA 1.670 57.731 56.100 -0.063 0.000 0.995 211 R CB -0.713 29.557 30.300 -0.051 0.000 0.875 211 R HN 0.548 nan 8.270 nan 0.000 0.462 212 T N -1.213 113.353 114.554 0.019 0.000 3.051 212 T HA -0.008 4.344 4.350 0.003 0.000 0.269 212 T C 1.157 175.904 174.700 0.078 0.000 1.127 212 T CA 0.505 62.638 62.100 0.055 0.000 1.107 212 T CB -0.247 68.672 68.868 0.085 0.000 0.898 212 T HN 0.317 nan 8.240 nan 0.000 0.517 213 L N 0.048 121.321 121.223 0.084 0.000 4.179 213 L HA -0.144 4.198 4.340 0.003 0.000 0.418 213 L C -0.400 176.599 176.870 0.214 0.000 1.168 213 L CA 0.679 55.595 54.840 0.128 0.000 0.972 213 L CB -2.866 39.236 42.059 0.072 0.000 2.005 213 L HN 0.385 nan 8.230 nan 0.000 0.935 214 T N 0.531 115.245 114.554 0.267 0.000 2.912 214 T HA 0.444 4.796 4.350 0.003 0.000 0.326 214 T C -2.219 172.574 174.700 0.156 0.000 1.080 214 T CA -1.078 61.128 62.100 0.176 0.000 1.000 214 T CB 1.799 70.730 68.868 0.105 0.000 1.008 214 T HN -0.067 nan 8.240 nan 0.000 0.473 215 P HA 0.142 nan 4.420 nan 0.000 0.271 215 P C 1.143 178.331 177.300 -0.188 0.000 1.218 215 P CA -0.253 62.540 63.100 -0.512 0.000 0.780 215 P CB 0.663 32.032 31.700 -0.552 0.000 0.901 216 T N -1.440 113.051 114.554 -0.104 0.000 3.014 216 T HA 0.002 4.354 4.350 0.003 0.000 0.263 216 T C 0.226 174.796 174.700 -0.217 0.000 1.078 216 T CA 0.924 63.030 62.100 0.010 0.000 1.135 216 T CB -0.541 68.498 68.868 0.284 0.000 0.895 216 T HN 0.489 nan 8.240 nan 0.000 0.480 217 H N -0.723 118.279 119.070 -0.114 0.000 2.894 217 H HA 0.690 5.248 4.556 0.003 0.000 0.367 217 H C -1.510 173.725 175.328 -0.156 0.000 1.144 217 H CA -0.842 55.150 56.048 -0.094 0.000 1.180 217 H CB 2.250 32.005 29.762 -0.013 0.000 1.758 217 H HN 0.017 nan 8.280 nan 0.000 0.541 218 V N 3.545 123.405 119.914 -0.090 0.000 2.447 218 V HA 0.517 4.639 4.120 0.003 0.000 0.292 218 V C -0.501 175.428 176.094 -0.274 0.000 1.021 218 V CA -0.768 61.416 62.300 -0.194 0.000 0.850 218 V CB 1.338 33.034 31.823 -0.211 0.000 1.005 218 V HN 0.668 nan 8.190 nan 0.000 0.426 219 V N 1.333 121.086 119.914 -0.268 0.000 3.040 219 V HA 0.780 4.902 4.120 0.003 0.000 0.312 219 V C -1.199 174.760 176.094 -0.225 0.000 1.115 219 V CA -0.837 61.291 62.300 -0.286 0.000 0.998 219 V CB 2.440 34.219 31.823 -0.072 0.000 1.042 219 V HN 0.422 nan 8.190 nan 0.000 0.433 220 F N 1.490 121.358 119.950 -0.136 0.000 2.443 220 F HA 0.576 5.105 4.527 0.003 0.000 0.335 220 F C 1.242 176.935 175.800 -0.178 0.000 1.104 220 F CA -0.732 57.157 58.000 -0.184 0.000 1.013 220 F CB 0.653 39.547 39.000 -0.176 0.000 1.136 220 F HN 0.937 nan 8.300 nan 0.000 0.470 221 N N 1.437 120.124 118.700 -0.021 0.000 2.725 221 N HA -0.236 4.506 4.740 0.003 0.000 0.249 221 N C 0.998 176.496 175.510 -0.020 0.000 1.103 221 N CA 0.643 53.648 53.050 -0.075 0.000 0.707 221 N CB -0.706 37.722 38.487 -0.097 0.000 1.043 221 N HN 1.179 nan 8.380 nan 0.000 0.553 222 G N -2.051 106.753 108.800 0.007 0.000 2.176 222 G HA2 -0.023 3.939 3.960 0.003 0.000 0.253 222 G HA3 -0.023 3.939 3.960 0.003 0.000 0.253 222 G C -0.035 174.934 174.900 0.115 0.000 0.979 222 G CA 0.691 45.846 45.100 0.092 0.000 0.641 222 G HN 1.351 nan 8.290 nan 0.000 0.530 223 A N -1.338 121.509 122.820 0.044 0.000 2.605 223 A HA 0.753 5.075 4.320 0.003 0.000 0.294 223 A C -0.166 177.401 177.584 -0.029 0.000 1.062 223 A CA 0.088 52.129 52.037 0.007 0.000 0.682 223 A CB 1.062 20.046 19.000 -0.027 0.000 1.278 223 A HN 1.462 nan 8.150 nan 0.000 0.410 224 V N 1.591 121.487 119.914 -0.030 0.000 2.617 224 V HA 0.366 4.488 4.120 0.003 0.000 0.304 224 V C 1.726 177.779 176.094 -0.069 0.000 1.040 224 V CA 2.062 64.327 62.300 -0.059 0.000 1.149 224 V CB 0.370 32.180 31.823 -0.022 0.000 0.914 224 V HN 2.477 nan 8.190 nan 0.000 0.487 225 G N 3.964 112.702 108.800 -0.102 0.000 2.166 225 G HA2 -0.275 3.687 3.960 0.003 0.000 0.260 225 G HA3 -0.275 3.687 3.960 0.003 0.000 0.260 225 G C 1.016 175.864 174.900 -0.086 0.000 0.986 225 G CA 0.578 45.616 45.100 -0.104 0.000 0.683 225 G HN 1.438 nan 8.290 nan 0.000 0.527 226 A N -0.621 122.160 122.820 -0.066 0.000 2.024 226 A HA 0.282 4.604 4.320 0.003 0.000 0.220 226 A C 1.851 179.389 177.584 -0.077 0.000 1.164 226 A CA 1.616 53.621 52.037 -0.053 0.000 0.643 226 A CB -0.124 18.854 19.000 -0.036 0.000 0.806 226 A HN 0.962 nan 8.150 nan 0.000 0.451 227 L N 0.779 121.944 121.223 -0.097 0.000 3.094 227 L HA 0.215 4.557 4.340 0.003 0.000 0.254 227 L C 0.333 177.089 176.870 -0.189 0.000 1.298 227 L CA -0.056 54.688 54.840 -0.161 0.000 1.050 227 L CB -0.074 41.866 42.059 -0.197 0.000 1.420 227 L HN 0.428 nan 8.230 nan 0.000 0.548 228 T N -4.405 110.045 114.554 -0.172 0.000 2.888 228 T HA 0.808 5.160 4.350 0.003 0.000 0.288 228 T C 0.719 175.400 174.700 -0.031 0.000 1.063 228 T CA 0.052 62.028 62.100 -0.206 0.000 1.010 228 T CB 2.521 71.133 68.868 -0.427 0.000 1.214 228 T HN 0.285 nan 8.240 nan 0.000 0.533 229 G N 1.353 110.213 108.800 0.100 0.000 2.591 229 G HA2 -0.304 3.658 3.960 0.003 0.000 0.298 229 G HA3 -0.304 3.658 3.960 0.003 0.000 0.298 229 G C 0.403 175.340 174.900 0.063 0.000 1.195 229 G CA 0.651 45.808 45.100 0.094 0.000 0.989 229 G HN 0.825 nan 8.290 nan 0.000 0.551 230 D N 1.275 121.699 120.400 0.040 0.000 2.371 230 D HA 0.057 4.699 4.640 0.003 0.000 0.221 230 D C 1.854 178.172 176.300 0.031 0.000 0.986 230 D CA 1.066 55.089 54.000 0.037 0.000 0.899 230 D CB 0.052 40.872 40.800 0.034 0.000 0.902 230 D HN 0.551 nan 8.370 nan 0.000 0.530 231 K N 0.226 120.631 120.400 0.007 0.000 2.478 231 K HA 0.339 4.661 4.320 0.003 0.000 0.205 231 K C 0.267 176.811 176.600 -0.094 0.000 1.033 231 K CA -0.310 55.967 56.287 -0.016 0.000 1.091 231 K CB 1.447 33.935 32.500 -0.020 0.000 0.844 231 K HN -0.077 nan 8.250 nan 0.000 0.507 232 A N 1.427 124.205 122.820 -0.070 0.000 2.520 232 A HA 0.122 4.444 4.320 0.003 0.000 0.235 232 A C 0.355 177.768 177.584 -0.284 0.000 1.065 232 A CA 0.117 52.072 52.037 -0.136 0.000 0.764 232 A CB 0.028 19.035 19.000 0.011 0.000 1.002 232 A HN 0.260 nan 8.150 nan 0.000 0.502 233 M N 1.335 120.552 119.600 -0.638 0.000 2.226 233 M HA 0.341 4.823 4.480 0.003 0.000 0.324 233 M C 0.825 176.878 176.300 -0.410 0.000 1.112 233 M CA 0.422 55.157 55.300 -0.941 0.000 1.176 233 M CB 0.848 32.171 32.600 -2.127 0.000 1.430 233 M HN 0.890 nan 8.290 nan 0.000 0.462 234 T N -0.869 113.667 114.554 -0.030 0.000 2.916 234 T HA 0.954 5.306 4.350 0.003 0.000 0.292 234 T C -0.858 173.964 174.700 0.203 0.000 1.055 234 T CA -0.827 61.350 62.100 0.128 0.000 1.009 234 T CB 2.086 71.031 68.868 0.128 0.000 1.118 234 T HN 0.904 nan 8.240 nan 0.000 0.497 235 A N 0.273 123.094 122.820 0.002 0.000 2.511 235 A HA 0.964 5.286 4.320 0.003 0.000 0.293 235 A C -1.352 176.146 177.584 -0.143 0.000 1.098 235 A CA -0.671 51.289 52.037 -0.129 0.000 0.643 235 A CB 0.711 19.384 19.000 -0.544 0.000 1.302 235 A HN 1.882 nan 8.150 nan 0.000 0.446 236 A N -0.489 122.269 122.820 -0.102 0.000 2.454 236 A HA 0.702 5.024 4.320 0.003 0.000 0.302 236 A C -0.453 177.137 177.584 0.009 0.000 1.079 236 A CA -0.475 51.544 52.037 -0.030 0.000 0.731 236 A CB 1.011 20.019 19.000 0.013 0.000 1.299 236 A HN 1.751 nan 8.150 nan 0.000 0.413 237 V N 1.542 121.488 119.914 0.053 0.000 2.644 237 V HA 0.329 4.451 4.120 0.003 0.000 0.305 237 V C 1.657 177.785 176.094 0.056 0.000 1.053 237 V CA 2.334 64.684 62.300 0.084 0.000 1.186 237 V CB 0.157 32.025 31.823 0.076 0.000 0.895 237 V HN 2.213 nan 8.190 nan 0.000 0.490 238 G N 3.446 112.275 108.800 0.048 0.000 2.217 238 G HA2 -0.233 3.729 3.960 0.003 0.000 0.246 238 G HA3 -0.233 3.729 3.960 0.003 0.000 0.246 238 G C 0.205 175.121 174.900 0.027 0.000 0.990 238 G CA 0.271 45.384 45.100 0.022 0.000 0.627 238 G HN 0.694 nan 8.290 nan 0.000 0.522 239 E N 1.006 121.239 120.200 0.053 0.000 2.354 239 E HA 0.458 4.810 4.350 0.003 0.000 0.269 239 E C 0.043 176.669 176.600 0.044 0.000 1.036 239 E CA -0.280 56.153 56.400 0.054 0.000 0.876 239 E CB 0.364 30.100 29.700 0.060 0.000 1.009 239 E HN 0.327 nan 8.360 nan 0.000 0.416 240 K N 2.374 122.764 120.400 -0.017 0.000 2.240 240 K HA 0.388 4.710 4.320 0.003 0.000 0.271 240 K C -1.155 175.310 176.600 -0.225 0.000 1.018 240 K CA -0.613 55.562 56.287 -0.186 0.000 0.874 240 K CB 1.779 34.196 32.500 -0.137 0.000 1.098 240 K HN 0.161 nan 8.250 nan 0.000 0.458 241 V N 4.159 123.885 119.914 -0.314 0.000 2.588 241 V HA 0.327 4.449 4.120 0.003 0.000 0.304 241 V C -0.976 174.954 176.094 -0.274 0.000 1.042 241 V CA -1.032 61.189 62.300 -0.132 0.000 0.877 241 V CB 1.745 33.681 31.823 0.189 0.000 0.996 241 V HN 0.566 nan 8.190 nan 0.000 0.425 242 L N 6.055 127.121 121.223 -0.262 0.000 2.282 242 L HA 0.646 4.988 4.340 0.003 0.000 0.288 242 L C -0.590 176.254 176.870 -0.044 0.000 1.033 242 L CA 0.191 54.916 54.840 -0.192 0.000 0.807 242 L CB 1.130 42.910 42.059 -0.466 0.000 1.209 242 L HN 0.559 nan 8.230 nan 0.000 0.423 243 I N 6.072 126.695 120.570 0.089 0.000 2.359 243 I HA 0.312 4.484 4.170 0.003 0.000 0.284 243 I C -0.606 175.635 176.117 0.206 0.000 1.018 243 I CA -0.735 60.653 61.300 0.146 0.000 1.173 243 I CB 1.504 39.586 38.000 0.136 0.000 1.326 243 I HN 0.231 nan 8.210 nan 0.000 0.462 244 V N 5.667 125.688 119.914 0.177 0.000 2.546 244 V HA 0.251 4.373 4.120 0.003 0.000 0.284 244 V C -0.377 175.915 176.094 0.330 0.000 1.050 244 V CA -0.354 62.084 62.300 0.230 0.000 0.981 244 V CB 1.156 33.056 31.823 0.130 0.000 0.990 244 V HN 0.642 nan 8.190 nan 0.000 0.474 245 H N 2.478 121.700 119.070 0.254 0.000 2.667 245 H HA 0.673 5.231 4.556 0.003 0.000 0.353 245 H C -0.320 175.124 175.328 0.193 0.000 1.072 245 H CA -0.176 56.002 56.048 0.216 0.000 1.214 245 H CB 1.675 31.589 29.762 0.253 0.000 1.600 245 H HN 0.812 nan 8.280 nan 0.000 0.527 246 S N 4.459 120.356 115.700 0.328 0.000 2.599 246 S HA 0.483 4.955 4.470 0.003 0.000 0.287 246 S C -1.268 173.451 174.600 0.197 0.000 1.105 246 S CA -0.951 57.403 58.200 0.255 0.000 0.899 246 S CB 2.502 65.830 63.200 0.214 0.000 1.100 246 S HN 0.605 nan 8.310 nan 0.000 0.482 247 Q N 0.424 120.289 119.800 0.109 0.000 2.334 247 Q HA 0.509 4.851 4.340 0.003 0.000 0.249 247 Q C -0.028 175.974 176.000 0.004 0.000 0.909 247 Q CA -0.317 55.514 55.803 0.047 0.000 0.823 247 Q CB 1.719 30.483 28.738 0.043 0.000 1.353 247 Q HN 0.982 nan 8.270 nan 0.000 0.433 248 A N 3.149 125.949 122.820 -0.033 0.000 2.169 248 A HA -0.008 4.314 4.320 0.003 0.000 0.212 248 A C 1.149 178.684 177.584 -0.081 0.000 1.153 248 A CA 1.429 53.424 52.037 -0.069 0.000 0.756 248 A CB 0.148 19.077 19.000 -0.118 0.000 0.813 248 A HN 0.630 nan 8.150 nan 0.000 0.471 249 N N -1.624 117.049 118.700 -0.046 0.000 2.211 249 N HA 0.139 4.881 4.740 0.003 0.000 0.216 249 N C 0.111 175.628 175.510 0.011 0.000 1.240 249 N CA -0.000 53.034 53.050 -0.026 0.000 0.895 249 N CB 0.539 39.020 38.487 -0.010 0.000 1.102 249 N HN 0.316 nan 8.380 nan 0.000 0.498 250 R N 0.241 120.746 120.500 0.008 0.000 2.604 250 R HA 0.228 4.570 4.340 0.003 0.000 0.270 250 R C -1.540 174.744 176.300 -0.026 0.000 1.052 250 R CA -0.619 55.492 56.100 0.019 0.000 0.902 250 R CB 0.892 31.222 30.300 0.050 0.000 1.233 250 R HN 0.023 nan 8.270 nan 0.000 0.455 251 D N 1.336 121.717 120.400 -0.032 0.000 2.449 251 D HA 0.087 4.729 4.640 0.003 0.000 0.236 251 D C -0.099 176.103 176.300 -0.163 0.000 1.149 251 D CA 0.853 54.757 54.000 -0.160 0.000 0.878 251 D CB 1.372 42.173 40.800 0.003 0.000 1.198 251 D HN 0.431 nan 8.370 nan 0.000 0.446 252 T N -0.356 113.998 114.554 -0.332 0.000 2.841 252 T HA 0.608 4.960 4.350 0.003 0.000 0.296 252 T C -1.429 173.087 174.700 -0.305 0.000 1.166 252 T CA -0.996 60.967 62.100 -0.228 0.000 1.007 252 T CB 1.063 69.836 68.868 -0.157 0.000 1.253 252 T HN 0.524 nan 8.240 nan 0.000 0.511 253 R N 1.836 122.212 120.500 -0.207 0.000 2.734 253 R HA 0.396 4.738 4.340 0.003 0.000 0.268 253 R C -3.252 172.814 176.300 -0.391 0.000 1.785 253 R CA -1.743 54.255 56.100 -0.169 0.000 1.461 253 R CB 0.780 31.127 30.300 0.079 0.000 1.308 253 R HN 0.316 nan 8.270 nan 0.000 0.586 254 P HA 0.079 nan 4.420 nan 0.000 0.272 254 P C -1.109 175.440 177.300 -1.252 0.000 1.223 254 P CA 0.024 62.497 63.100 -1.046 0.000 0.784 254 P CB 0.497 31.509 31.700 -1.147 0.000 0.923 255 H N 1.033 119.497 119.070 -1.010 0.000 3.026 255 H HA 0.492 5.050 4.556 0.003 0.000 0.352 255 H C -1.695 173.441 175.328 -0.320 0.000 1.090 255 H CA -0.898 54.759 56.048 -0.652 0.000 1.268 255 H CB 0.805 30.456 29.762 -0.185 0.000 1.816 255 H HN 0.181 nan 8.280 nan 0.000 0.518 256 L N 6.571 127.631 121.223 -0.272 0.000 2.270 256 L HA 0.337 4.679 4.340 0.003 0.000 0.286 256 L C -0.910 176.023 176.870 0.106 0.000 1.059 256 L CA -0.417 54.484 54.840 0.101 0.000 0.839 256 L CB 0.055 42.138 42.059 0.040 0.000 1.221 256 L HN 0.588 nan 8.230 nan 0.000 0.431 257 I N 6.423 127.248 120.570 0.425 0.000 2.578 257 I HA 0.200 4.372 4.170 0.003 0.000 0.286 257 I C 1.427 177.704 176.117 0.266 0.000 1.126 257 I CA 0.986 62.525 61.300 0.399 0.000 1.380 257 I CB -0.267 37.927 38.000 0.324 0.000 1.408 257 I HN 0.913 nan 8.210 nan 0.000 0.532 258 G N 4.646 113.534 108.800 0.147 0.000 2.213 258 G HA2 -0.152 3.810 3.960 0.003 0.000 0.226 258 G HA3 -0.152 3.810 3.960 0.003 0.000 0.226 258 G C 0.407 175.405 174.900 0.164 0.000 0.992 258 G CA -0.143 44.984 45.100 0.045 0.000 0.632 258 G HN 0.964 nan 8.290 nan 0.000 0.511 259 G N -1.321 107.489 108.800 0.018 0.000 3.243 259 G HA2 0.759 4.721 3.960 0.003 0.000 0.248 259 G HA3 0.759 4.721 3.960 0.003 0.000 0.248 259 G C -0.911 173.426 174.900 -0.937 0.000 1.267 259 G CA -0.198 44.686 45.100 -0.359 0.000 0.906 259 G HN 0.590 nan 8.290 nan 0.000 0.592 260 H N -2.503 116.048 119.070 -0.865 0.000 2.966 260 H HA 0.562 5.120 4.556 0.003 0.000 0.330 260 H C -0.031 175.002 175.328 -0.492 0.000 1.292 260 H CA -0.157 55.632 56.048 -0.431 0.000 1.127 260 H CB 1.813 31.481 29.762 -0.157 0.000 1.863 260 H HN 0.779 nan 8.280 nan 0.000 0.543 261 G N 0.274 109.000 108.800 -0.124 0.000 2.504 261 G HA2 0.126 4.088 3.960 0.003 0.000 0.326 261 G HA3 0.126 4.088 3.960 0.003 0.000 0.326 261 G C -0.184 174.581 174.900 -0.224 0.000 1.073 261 G CA -0.374 44.454 45.100 -0.453 0.000 1.030 261 G HN 0.578 nan 8.290 nan 0.000 0.448 262 D N 1.249 121.638 120.400 -0.017 0.000 2.104 262 D HA -0.069 4.573 4.640 0.003 0.000 0.194 262 D C -0.075 175.842 176.300 -0.638 0.000 0.994 262 D CA 1.598 55.473 54.000 -0.209 0.000 0.830 262 D CB 0.087 40.874 40.800 -0.022 0.000 0.959 262 D HN 0.497 nan 8.370 nan 0.000 0.452 263 Y N -0.940 119.252 120.300 -0.180 0.000 2.391 263 Y HA 0.479 5.031 4.550 0.003 0.000 0.341 263 Y C -0.411 175.168 175.900 -0.535 0.000 0.965 263 Y CA -0.948 56.889 58.100 -0.438 0.000 1.067 263 Y CB 2.309 40.396 38.460 -0.621 0.000 1.199 263 Y HN -0.416 nan 8.280 nan 0.000 0.450 264 V N 2.627 122.248 119.914 -0.488 0.000 2.482 264 V HA 0.199 4.321 4.120 0.003 0.000 0.295 264 V C -0.972 174.921 176.094 -0.334 0.000 1.026 264 V CA -1.171 60.863 62.300 -0.443 0.000 0.856 264 V CB 1.367 32.825 31.823 -0.608 0.000 1.001 264 V HN 0.788 nan 8.190 nan 0.000 0.424 265 W N 4.073 125.381 121.300 0.014 0.000 2.081 265 W HA 0.318 4.980 4.660 0.003 0.000 0.433 265 W C 1.125 177.646 176.519 0.003 0.000 0.876 265 W CA -0.218 57.153 57.345 0.044 0.000 1.631 265 W CB 0.477 30.006 29.460 0.115 0.000 1.757 265 W HN 0.823 nan 8.180 nan 0.000 0.298 266 A N 1.758 124.661 122.820 0.138 0.000 1.972 266 A HA -0.200 4.122 4.320 0.003 0.000 0.219 266 A C 2.124 179.795 177.584 0.145 0.000 1.169 266 A CA 2.239 54.376 52.037 0.166 0.000 0.635 266 A CB -0.601 18.512 19.000 0.187 0.000 0.810 266 A HN 0.474 nan 8.150 nan 0.000 0.446 267 T N -4.438 110.184 114.554 0.113 0.000 3.113 267 T HA 0.352 4.704 4.350 0.003 0.000 0.256 267 T C 1.478 176.154 174.700 -0.040 0.000 1.131 267 T CA 1.165 63.296 62.100 0.050 0.000 1.074 267 T CB -0.150 68.745 68.868 0.044 0.000 0.944 267 T HN 1.700 nan 8.240 nan 0.000 0.516 268 G N 1.338 110.124 108.800 -0.023 0.000 2.179 268 G HA2 -0.211 3.751 3.960 0.003 0.000 0.260 268 G HA3 -0.211 3.751 3.960 0.003 0.000 0.260 268 G C -0.081 174.487 174.900 -0.553 0.000 0.977 268 G CA 0.139 45.105 45.100 -0.223 0.000 0.641 268 G HN 0.623 nan 8.290 nan 0.000 0.533 269 K N 0.014 120.209 120.400 -0.341 0.000 2.307 269 K HA 0.571 4.893 4.320 0.003 0.000 0.263 269 K C 0.607 177.111 176.600 -0.160 0.000 0.973 269 K CA -1.098 54.948 56.287 -0.402 0.000 0.846 269 K CB 0.907 33.286 32.500 -0.201 0.000 1.100 269 K HN 0.137 nan 8.250 nan 0.000 0.438 270 F N 0.665 120.547 119.950 -0.113 0.000 2.502 270 F HA -0.082 4.447 4.527 0.004 0.000 0.298 270 F C 1.459 177.315 175.800 0.092 0.000 1.111 270 F CA 0.245 58.148 58.000 -0.161 0.000 1.445 270 F CB 0.175 38.987 39.000 -0.314 0.000 1.081 270 F HN 0.429 nan 8.300 nan 0.000 0.558 271 N N -0.361 118.474 118.700 0.225 0.000 2.494 271 N HA -0.024 4.718 4.740 0.003 0.000 0.182 271 N C 0.158 175.773 175.510 0.175 0.000 1.076 271 N CA 0.579 53.738 53.050 0.181 0.000 0.908 271 N CB -0.205 38.357 38.487 0.126 0.000 0.967 271 N HN -0.006 nan 8.380 nan 0.000 0.449 272 T N 3.095 117.770 114.554 0.202 0.000 2.743 272 T HA 0.301 4.653 4.350 0.003 0.000 0.293 272 T C -2.478 172.373 174.700 0.253 0.000 0.945 272 T CA -1.302 60.907 62.100 0.182 0.000 1.030 272 T CB 1.752 70.705 68.868 0.141 0.000 0.912 272 T HN -0.037 nan 8.240 nan 0.000 0.483 273 P HA 0.141 nan 4.420 nan 0.000 0.266 273 P C -2.341 174.952 177.300 -0.012 0.000 1.195 273 P CA -1.108 62.059 63.100 0.112 0.000 0.768 273 P CB -0.281 31.453 31.700 0.056 0.000 0.838 274 P HA 0.113 nan 4.420 nan 0.000 0.275 274 P C -0.522 176.615 177.300 -0.270 0.000 1.228 274 P CA -0.006 62.773 63.100 -0.535 0.000 0.786 274 P CB 0.681 31.680 31.700 -1.168 0.000 0.927 275 D N 0.376 120.643 120.400 -0.221 0.000 2.368 275 D HA 0.231 4.873 4.640 0.003 0.000 0.240 275 D C 0.254 176.413 176.300 -0.235 0.000 1.169 275 D CA 0.179 54.082 54.000 -0.161 0.000 0.906 275 D CB 0.686 41.430 40.800 -0.094 0.000 1.187 275 D HN 0.192 nan 8.370 nan 0.000 0.435 276 V N -2.582 117.205 119.914 -0.212 0.000 2.962 276 V HA 0.443 4.565 4.120 0.003 0.000 0.313 276 V C -0.461 175.490 176.094 -0.238 0.000 1.099 276 V CA -0.981 61.132 62.300 -0.311 0.000 0.971 276 V CB 2.127 33.746 31.823 -0.339 0.000 1.028 276 V HN 0.505 nan 8.190 nan 0.000 0.430 277 D N 0.227 120.460 120.400 -0.279 0.000 2.870 277 D HA -0.134 4.508 4.640 0.003 0.000 0.228 277 D C 0.198 176.449 176.300 -0.083 0.000 1.147 277 D CA 1.027 54.902 54.000 -0.209 0.000 0.757 277 D CB -0.641 40.037 40.800 -0.203 0.000 1.091 277 D HN 0.802 nan 8.370 nan 0.000 0.429 278 Q N 0.177 119.953 119.800 -0.041 0.000 2.314 278 Q HA 0.118 4.460 4.340 0.003 0.000 0.258 278 Q C 1.768 177.922 176.000 0.256 0.000 0.954 278 Q CA 0.227 56.092 55.803 0.103 0.000 0.890 278 Q CB 1.044 29.845 28.738 0.104 0.000 1.210 278 Q HN 0.596 nan 8.270 nan 0.000 0.410 279 E N 1.037 121.384 120.200 0.246 0.000 2.075 279 E HA 0.014 4.366 4.350 0.003 0.000 0.190 279 E C -0.324 176.360 176.600 0.140 0.000 0.969 279 E CA 0.623 57.138 56.400 0.192 0.000 0.815 279 E CB 0.361 30.181 29.700 0.200 0.000 0.776 279 E HN 0.355 nan 8.360 nan 0.000 0.457 280 T N 1.129 115.817 114.554 0.224 0.000 2.991 280 T HA 0.387 4.739 4.350 0.003 0.000 0.303 280 T C -1.455 173.375 174.700 0.216 0.000 1.015 280 T CA -0.857 61.282 62.100 0.065 0.000 1.007 280 T CB 0.797 69.675 68.868 0.016 0.000 1.034 280 T HN 0.362 nan 8.240 nan 0.000 0.446 281 W N 2.276 123.607 121.300 0.052 0.000 2.594 281 W HA 0.875 5.537 4.660 0.003 0.000 0.365 281 W C -1.216 175.386 176.519 0.139 0.000 1.196 281 W CA -1.452 55.941 57.345 0.079 0.000 1.258 281 W CB 0.648 30.141 29.460 0.054 0.000 1.405 281 W HN 0.505 nan 8.180 nan 0.000 0.640 282 F N 2.067 122.127 119.950 0.184 0.000 2.539 282 F HA 0.624 5.153 4.527 0.003 0.000 0.318 282 F C -1.205 174.650 175.800 0.092 0.000 1.135 282 F CA -1.741 56.295 58.000 0.059 0.000 0.915 282 F CB 0.991 40.019 39.000 0.046 0.000 1.176 282 F HN 0.261 nan 8.300 nan 0.000 0.440 283 I N 8.464 128.681 120.570 -0.589 0.000 2.410 283 I HA 0.356 4.528 4.170 0.003 0.000 0.286 283 I C -2.329 173.386 176.117 -0.670 0.000 1.009 283 I CA -2.099 58.963 61.300 -0.398 0.000 1.111 283 I CB 1.984 39.879 38.000 -0.175 0.000 1.262 283 I HN 0.374 nan 8.210 nan 0.000 0.443 284 P HA 0.120 nan 4.420 nan 0.000 0.274 284 P C 0.168 177.390 177.300 -0.129 0.000 1.231 284 P CA -0.155 62.776 63.100 -0.282 0.000 0.790 284 P CB 0.727 32.432 31.700 0.008 0.000 0.951 285 G N 0.313 109.070 108.800 -0.072 0.000 2.265 285 G HA2 0.285 4.247 3.960 0.003 0.000 0.240 285 G HA3 0.285 4.247 3.960 0.003 0.000 0.240 285 G C 0.996 175.916 174.900 0.033 0.000 1.270 285 G CA 0.371 45.462 45.100 -0.015 0.000 0.901 285 G HN 0.906 nan 8.290 nan 0.000 0.507 286 G N -0.206 108.628 108.800 0.056 0.000 2.131 286 G HA2 0.286 4.248 3.960 0.003 0.000 0.223 286 G HA3 0.286 4.248 3.960 0.003 0.000 0.223 286 G C 0.301 175.341 174.900 0.234 0.000 0.990 286 G CA 0.663 45.869 45.100 0.176 0.000 0.671 286 G HN 2.116 nan 8.290 nan 0.000 0.521 287 A N -1.276 121.611 122.820 0.113 0.000 2.594 287 A HA 1.113 5.435 4.320 0.003 0.000 0.291 287 A C -0.110 177.506 177.584 0.054 0.000 1.105 287 A CA 0.229 52.325 52.037 0.097 0.000 0.694 287 A CB 1.269 20.300 19.000 0.052 0.000 1.291 287 A HN 2.088 nan 8.150 nan 0.000 0.410 288 A N -0.493 122.342 122.820 0.025 0.000 2.356 288 A HA 0.942 5.264 4.320 0.003 0.000 0.323 288 A C 0.134 177.729 177.584 0.019 0.000 1.119 288 A CA -0.087 51.973 52.037 0.039 0.000 0.790 288 A CB 1.544 20.543 19.000 -0.001 0.000 1.273 288 A HN 2.210 nan 8.150 nan 0.000 0.452 289 G N -1.140 107.731 108.800 0.117 0.000 2.680 289 G HA2 0.827 4.789 3.960 0.003 0.000 0.290 289 G HA3 0.827 4.789 3.960 0.003 0.000 0.290 289 G C -0.926 174.111 174.900 0.229 0.000 1.355 289 G CA -0.065 45.129 45.100 0.157 0.000 0.903 289 G HN 1.804 nan 8.290 nan 0.000 0.474 290 A N -1.039 121.950 122.820 0.281 0.000 2.455 290 A HA 0.931 5.253 4.320 0.003 0.000 0.300 290 A C -0.476 177.313 177.584 0.343 0.000 1.040 290 A CA -0.006 52.237 52.037 0.342 0.000 0.697 290 A CB 1.634 20.852 19.000 0.362 0.000 1.265 290 A HN 2.171 nan 8.150 nan 0.000 0.407 291 A N 1.109 124.065 122.820 0.226 0.000 2.371 291 A HA 0.783 5.105 4.320 0.003 0.000 0.311 291 A C -1.373 176.332 177.584 0.202 0.000 1.068 291 A CA -0.394 51.639 52.037 -0.007 0.000 0.744 291 A CB 0.848 19.572 19.000 -0.461 0.000 1.239 291 A HN 1.469 nan 8.150 nan 0.000 0.435 292 F N 2.500 122.505 119.950 0.092 0.000 2.444 292 F HA 0.687 5.216 4.527 0.003 0.000 0.342 292 F C -1.259 174.640 175.800 0.166 0.000 1.121 292 F CA -0.661 57.457 58.000 0.196 0.000 0.997 292 F CB 1.309 40.500 39.000 0.318 0.000 1.130 292 F HN 0.587 nan 8.300 nan 0.000 0.454 293 Y N 3.554 123.766 120.300 -0.148 0.000 2.470 293 Y HA 0.461 5.013 4.550 0.004 0.000 0.341 293 Y C -0.998 174.733 175.900 -0.281 0.000 1.021 293 Y CA -1.092 56.890 58.100 -0.197 0.000 1.025 293 Y CB 2.004 40.199 38.460 -0.441 0.000 1.266 293 Y HN 0.526 nan 8.280 nan 0.000 0.448 294 T N 7.106 121.231 114.554 -0.714 0.000 2.753 294 T HA 0.364 4.716 4.350 0.003 0.000 0.297 294 T C -0.592 173.488 174.700 -1.034 0.000 0.981 294 T CA -0.230 61.516 62.100 -0.590 0.000 0.956 294 T CB -0.416 68.322 68.868 -0.218 0.000 0.936 294 T HN 0.355 nan 8.240 nan 0.000 0.463 295 F N 2.675 122.265 119.950 -0.598 0.000 2.529 295 F HA 0.138 4.667 4.527 0.003 0.000 0.365 295 F C 1.751 177.418 175.800 -0.222 0.000 1.102 295 F CA 0.192 57.956 58.000 -0.394 0.000 1.271 295 F CB 0.815 39.697 39.000 -0.197 0.000 1.120 295 F HN 0.458 nan 8.300 nan 0.000 0.579 296 Q N 1.082 120.920 119.800 0.063 0.000 2.245 296 Q HA 0.176 4.518 4.340 0.003 0.000 0.250 296 Q C -0.327 175.695 176.000 0.038 0.000 0.830 296 Q CA 0.346 56.161 55.803 0.019 0.000 0.950 296 Q CB 1.072 29.795 28.738 -0.026 0.000 1.124 296 Q HN 0.605 nan 8.270 nan 0.000 0.502 297 Q N 0.971 120.884 119.800 0.188 0.000 2.372 297 Q HA 0.466 4.808 4.340 0.003 0.000 0.273 297 Q C -2.501 173.715 176.000 0.361 0.000 1.078 297 Q CA -1.778 54.091 55.803 0.110 0.000 0.806 297 Q CB 3.030 31.738 28.738 -0.051 0.000 1.332 297 Q HN -0.010 nan 8.270 nan 0.000 0.435 298 P HA 0.525 nan 4.420 nan 0.000 0.276 298 P C 0.031 177.574 177.300 0.404 0.000 1.261 298 P CA 0.285 63.595 63.100 0.351 0.000 0.800 298 P CB 1.123 32.995 31.700 0.287 0.000 1.066 299 G N -0.290 108.699 108.800 0.315 0.000 2.373 299 G HA2 -0.006 3.956 3.960 0.003 0.000 0.634 299 G HA3 -0.006 3.956 3.960 0.003 0.000 0.634 299 G C -1.318 173.727 174.900 0.243 0.000 1.267 299 G CA -0.792 44.438 45.100 0.217 0.000 1.008 299 G HN 0.450 nan 8.290 nan 0.000 0.497 300 I N 0.734 121.376 120.570 0.121 0.000 2.395 300 I HA 0.495 4.667 4.170 0.003 0.000 0.289 300 I C -0.224 175.971 176.117 0.129 0.000 1.023 300 I CA -0.643 60.741 61.300 0.140 0.000 1.350 300 I CB 0.422 38.409 38.000 -0.021 0.000 1.409 300 I HN 0.407 nan 8.210 nan 0.000 0.507 301 Y N 3.414 123.840 120.300 0.209 0.000 2.468 301 Y HA 0.662 5.214 4.550 0.003 0.000 0.342 301 Y C 0.458 176.556 175.900 0.329 0.000 1.021 301 Y CA -1.040 57.231 58.100 0.285 0.000 1.079 301 Y CB 1.761 40.458 38.460 0.395 0.000 1.226 301 Y HN 0.632 nan 8.280 nan 0.000 0.460 302 A N 2.309 125.414 122.820 0.476 0.000 2.312 302 A HA 0.598 4.920 4.320 0.003 0.000 0.326 302 A C -1.996 175.921 177.584 0.555 0.000 1.172 302 A CA -0.540 51.816 52.037 0.532 0.000 0.821 302 A CB 0.338 19.612 19.000 0.455 0.000 1.166 302 A HN 0.713 nan 8.150 nan 0.000 0.493 303 Y N 2.645 123.183 120.300 0.397 0.000 2.326 303 Y HA 0.525 5.077 4.550 0.003 0.000 0.329 303 Y C -0.509 175.564 175.900 0.288 0.000 0.973 303 Y CA -0.741 57.557 58.100 0.331 0.000 1.162 303 Y CB 1.652 40.343 38.460 0.385 0.000 1.147 303 Y HN 0.872 nan 8.280 nan 0.000 0.456 304 V N 3.080 122.879 119.914 -0.192 0.000 3.040 304 V HA 0.569 4.691 4.120 0.003 0.000 0.312 304 V C -0.920 175.066 176.094 -0.180 0.000 1.115 304 V CA -1.179 61.054 62.300 -0.111 0.000 0.998 304 V CB 1.960 33.641 31.823 -0.236 0.000 1.042 304 V HN 0.840 nan 8.190 nan 0.000 0.433 305 N N 1.698 120.369 118.700 -0.049 0.000 2.442 305 N HA 0.091 4.833 4.740 0.003 0.000 0.265 305 N C 0.295 175.723 175.510 -0.138 0.000 1.138 305 N CA 0.173 53.162 53.050 -0.101 0.000 0.956 305 N CB 0.287 38.728 38.487 -0.075 0.000 1.067 305 N HN 0.964 nan 8.380 nan 0.000 0.474 306 H N 3.196 122.164 119.070 -0.170 0.000 2.592 306 H HA 0.067 4.625 4.556 0.003 0.000 0.291 306 H C -0.345 174.932 175.328 -0.085 0.000 1.052 306 H CA -0.067 55.897 56.048 -0.140 0.000 1.175 306 H CB -0.162 29.495 29.762 -0.175 0.000 1.378 306 H HN 0.527 nan 8.280 nan 0.000 0.576 307 N N 1.463 120.178 118.700 0.024 0.000 2.402 307 N HA -0.015 4.727 4.740 0.003 0.000 0.252 307 N C 1.030 176.504 175.510 -0.061 0.000 1.118 307 N CA -0.150 52.907 53.050 0.011 0.000 0.945 307 N CB 0.477 38.966 38.487 0.003 0.000 1.147 307 N HN 0.345 nan 8.380 nan 0.000 0.495 308 L N 3.887 125.083 121.223 -0.045 0.000 2.362 308 L HA -0.048 4.294 4.340 0.003 0.000 0.219 308 L C 1.899 178.794 176.870 0.042 0.000 1.134 308 L CA 0.620 55.448 54.840 -0.020 0.000 0.807 308 L CB -0.079 41.995 42.059 0.025 0.000 0.927 308 L HN 0.583 nan 8.230 nan 0.000 0.447 309 I N -0.284 120.287 120.570 0.003 0.000 2.202 309 I HA -0.236 3.936 4.170 0.003 0.000 0.242 309 I C 2.370 178.451 176.117 -0.060 0.000 1.091 309 I CA 1.252 62.548 61.300 -0.007 0.000 1.368 309 I CB -0.291 37.702 38.000 -0.012 0.000 1.058 309 I HN 0.242 nan 8.210 nan 0.000 0.410 310 E N 1.179 121.324 120.200 -0.092 0.000 2.085 310 E HA -0.233 4.119 4.350 0.003 0.000 0.194 310 E C 2.340 178.790 176.600 -0.250 0.000 0.994 310 E CA 1.405 57.715 56.400 -0.151 0.000 0.801 310 E CB -0.214 29.405 29.700 -0.134 0.000 0.743 310 E HN 0.539 nan 8.360 nan 0.000 0.453 311 A N 0.503 123.133 122.820 -0.316 0.000 1.855 311 A HA -0.104 4.218 4.320 0.003 0.000 0.215 311 A C 1.748 178.939 177.584 -0.655 0.000 1.191 311 A CA 1.181 52.858 52.037 -0.600 0.000 0.613 311 A CB -0.478 18.027 19.000 -0.826 0.000 0.829 311 A HN 0.211 nan 8.150 nan 0.000 0.442 312 F N -1.268 118.604 119.950 -0.129 0.000 2.731 312 F HA 0.187 4.716 4.527 0.003 0.000 0.298 312 F C 2.275 178.023 175.800 -0.087 0.000 1.106 312 F CA 0.271 58.213 58.000 -0.097 0.000 1.329 312 F CB 0.518 39.469 39.000 -0.082 0.000 1.100 312 F HN 0.116 nan 8.300 nan 0.000 0.592 313 E N 0.032 120.250 120.200 0.030 0.000 2.244 313 E HA 0.191 4.543 4.350 0.003 0.000 0.196 313 E C 2.018 178.569 176.600 -0.082 0.000 0.939 313 E CA 0.638 57.029 56.400 -0.015 0.000 0.884 313 E CB 0.220 29.910 29.700 -0.017 0.000 0.850 313 E HN 0.361 nan 8.360 nan 0.000 0.481 314 L N -0.865 120.282 121.223 -0.127 0.000 2.554 314 L HA 0.293 4.635 4.340 0.003 0.000 0.225 314 L C 1.289 178.050 176.870 -0.182 0.000 1.104 314 L CA 0.644 55.382 54.840 -0.170 0.000 0.866 314 L CB 0.465 42.426 42.059 -0.165 0.000 1.047 314 L HN 0.248 nan 8.230 nan 0.000 0.468 315 G N 0.051 108.715 108.800 -0.226 0.000 2.205 315 G HA2 -0.165 3.797 3.960 0.003 0.000 0.180 315 G HA3 -0.165 3.797 3.960 0.003 0.000 0.180 315 G C 0.424 175.038 174.900 -0.476 0.000 1.004 315 G CA -0.143 44.799 45.100 -0.263 0.000 0.670 315 G HN 0.286 nan 8.290 nan 0.000 0.496 316 A N 0.244 122.699 122.820 -0.607 0.000 3.118 316 A HA 0.843 5.165 4.320 0.003 0.000 0.256 316 A C 0.686 177.713 177.584 -0.928 0.000 1.667 316 A CA 1.092 52.493 52.037 -1.061 0.000 1.338 316 A CB -0.619 17.928 19.000 -0.756 0.000 1.127 316 A HN 2.000 nan 8.150 nan 0.000 0.634 317 A N 0.416 122.829 122.820 -0.678 0.000 2.408 317 A HA 0.802 5.124 4.320 0.003 0.000 0.295 317 A C -0.142 177.449 177.584 0.011 0.000 1.040 317 A CA 0.190 52.067 52.037 -0.267 0.000 0.707 317 A CB 0.995 19.699 19.000 -0.494 0.000 1.235 317 A HN 1.573 nan 8.150 nan 0.000 0.418 318 A N 1.832 124.836 122.820 0.308 0.000 2.346 318 A HA 0.894 5.216 4.320 0.003 0.000 0.313 318 A C -0.563 177.139 177.584 0.197 0.000 1.140 318 A CA -0.554 51.577 52.037 0.157 0.000 0.826 318 A CB 0.869 19.986 19.000 0.195 0.000 1.332 318 A HN 0.961 nan 8.150 nan 0.000 0.457 319 H N -1.244 117.862 119.070 0.062 0.000 2.679 319 H HA 0.584 5.142 4.556 0.003 0.000 0.367 319 H C -1.650 173.641 175.328 -0.063 0.000 1.162 319 H CA -0.451 55.668 56.048 0.118 0.000 1.181 319 H CB 1.898 31.721 29.762 0.101 0.000 1.693 319 H HN 0.519 nan 8.280 nan 0.000 0.538 320 F N 1.203 121.296 119.950 0.238 0.000 2.469 320 F HA 0.357 4.886 4.527 0.003 0.000 0.332 320 F C -0.022 175.851 175.800 0.122 0.000 1.103 320 F CA -0.803 57.243 58.000 0.077 0.000 0.979 320 F CB 1.576 40.573 39.000 -0.004 0.000 1.137 320 F HN 0.206 nan 8.300 nan 0.000 0.463 321 K N 3.107 123.626 120.400 0.199 0.000 2.265 321 K HA 0.637 4.959 4.320 0.003 0.000 0.267 321 K C -1.378 175.283 176.600 0.102 0.000 0.994 321 K CA -0.674 55.709 56.287 0.160 0.000 0.860 321 K CB 2.103 34.665 32.500 0.102 0.000 1.099 321 K HN 0.307 nan 8.250 nan 0.000 0.448 322 V N 2.563 122.550 119.914 0.122 0.000 2.487 322 V HA 0.269 4.391 4.120 0.003 0.000 0.298 322 V C 0.291 176.440 176.094 0.092 0.000 1.028 322 V CA -0.892 61.419 62.300 0.018 0.000 0.860 322 V CB 1.629 33.415 31.823 -0.061 0.000 0.991 322 V HN 0.913 nan 8.190 nan 0.000 0.427 323 T N 1.205 115.792 114.554 0.055 0.000 2.902 323 T HA 0.915 5.267 4.350 0.003 0.000 0.280 323 T C 0.292 175.045 174.700 0.088 0.000 0.992 323 T CA 0.170 62.317 62.100 0.077 0.000 1.015 323 T CB 1.754 70.656 68.868 0.058 0.000 1.044 323 T HN 1.842 nan 8.240 nan 0.000 0.520 324 G N 0.116 108.975 108.800 0.098 0.000 2.331 324 G HA2 0.139 4.101 3.960 0.003 0.000 0.402 324 G HA3 0.139 4.101 3.960 0.003 0.000 0.402 324 G C -1.303 173.674 174.900 0.128 0.000 1.275 324 G CA -0.682 44.477 45.100 0.098 0.000 1.003 324 G HN 1.006 nan 8.290 nan 0.000 0.500 325 E N -0.100 120.169 120.200 0.115 0.000 2.249 325 E HA 0.352 4.704 4.350 0.003 0.000 0.280 325 E C 0.003 176.709 176.600 0.177 0.000 1.016 325 E CA -0.899 55.584 56.400 0.140 0.000 0.830 325 E CB 0.755 30.512 29.700 0.096 0.000 1.081 325 E HN 0.562 nan 8.360 nan 0.000 0.395 326 W N 4.946 126.281 121.300 0.058 0.000 2.190 326 W HA 0.088 4.749 4.660 0.002 0.000 0.330 326 W C -0.547 176.006 176.519 0.057 0.000 1.299 326 W CA -0.189 57.193 57.345 0.061 0.000 1.215 326 W CB 0.872 30.361 29.460 0.049 0.000 1.147 326 W HN 0.496 nan 8.180 nan 0.000 0.563 327 N N 4.365 122.599 118.700 -0.778 0.000 2.621 327 N HA 0.032 4.774 4.740 0.003 0.000 0.237 327 N C 0.307 175.556 175.510 -0.435 0.000 0.997 327 N CA -0.094 52.687 53.050 -0.447 0.000 0.918 327 N CB 0.479 38.756 38.487 -0.351 0.000 1.122 327 N HN 0.365 nan 8.380 nan 0.000 0.510 328 D N 1.350 121.744 120.400 -0.010 0.000 2.269 328 D HA -0.147 4.494 4.640 0.003 0.000 0.208 328 D C 0.841 177.192 176.300 0.084 0.000 0.963 328 D CA 0.707 54.819 54.000 0.187 0.000 0.864 328 D CB 0.457 41.403 40.800 0.243 0.000 0.936 328 D HN 0.622 nan 8.370 nan 0.000 0.505 329 D N 0.926 121.333 120.400 0.012 0.000 2.084 329 D HA -0.107 4.535 4.640 0.003 0.000 0.194 329 D C 2.329 178.625 176.300 -0.008 0.000 0.990 329 D CA 0.693 54.696 54.000 0.005 0.000 0.826 329 D CB -0.215 40.579 40.800 -0.010 0.000 0.971 329 D HN 0.131 nan 8.370 nan 0.000 0.453 330 L N -1.156 120.027 121.223 -0.066 0.000 2.042 330 L HA -0.034 4.308 4.340 0.003 0.000 0.210 330 L C 1.273 178.138 176.870 -0.008 0.000 1.076 330 L CA 0.698 55.499 54.840 -0.065 0.000 0.749 330 L CB -0.143 41.827 42.059 -0.148 0.000 0.893 330 L HN 0.217 nan 8.230 nan 0.000 0.432 331 M N -1.461 118.153 119.600 0.023 0.000 2.333 331 M HA 0.273 4.755 4.480 0.003 0.000 0.286 331 M C -1.418 175.128 176.300 0.411 0.000 1.113 331 M CA -0.096 55.325 55.300 0.201 0.000 0.959 331 M CB 2.238 35.001 32.600 0.271 0.000 1.776 331 M HN -0.262 nan 8.290 nan 0.000 0.492 332 T N 1.569 116.300 114.554 0.296 0.000 2.923 332 T HA 0.419 4.771 4.350 0.003 0.000 0.311 332 T C -1.431 173.351 174.700 0.137 0.000 1.183 332 T CA -0.364 61.894 62.100 0.264 0.000 1.020 332 T CB 1.895 70.885 68.868 0.203 0.000 1.165 332 T HN 0.656 nan 8.240 nan 0.000 0.482 333 S N 3.167 118.907 115.700 0.067 0.000 2.405 333 S HA 0.276 4.748 4.470 0.003 0.000 0.291 333 S C 1.383 175.997 174.600 0.022 0.000 1.137 333 S CA -0.643 57.570 58.200 0.022 0.000 1.061 333 S CB -0.055 63.126 63.200 -0.031 0.000 1.001 333 S HN 0.535 nan 8.310 nan 0.000 0.507 334 V N 5.180 125.112 119.914 0.031 0.000 2.379 334 V HA 0.096 4.218 4.120 0.003 0.000 0.245 334 V C 0.658 176.760 176.094 0.013 0.000 1.044 334 V CA 1.078 63.393 62.300 0.026 0.000 1.036 334 V CB -0.369 31.471 31.823 0.029 0.000 0.664 334 V HN 0.742 nan 8.190 nan 0.000 0.453 335 L N 0.164 121.392 121.223 0.008 0.000 2.441 335 L HA 0.774 5.116 4.340 0.003 0.000 0.270 335 L C -0.055 176.811 176.870 -0.007 0.000 0.973 335 L CA -0.530 54.310 54.840 -0.000 0.000 0.842 335 L CB 1.045 43.105 42.059 0.002 0.000 1.239 335 L HN 0.042 nan 8.230 nan 0.000 0.406 336 A N 5.725 128.536 122.820 -0.016 0.000 2.425 336 A HA 0.582 4.904 4.320 0.003 0.000 0.242 336 A C -2.211 175.361 177.584 -0.020 0.000 1.077 336 A CA -0.921 51.101 52.037 -0.025 0.000 0.781 336 A CB -0.768 18.212 19.000 -0.033 0.000 1.020 336 A HN 0.675 nan 8.150 nan 0.000 0.494 337 P HA 0.079 nan 4.420 nan 0.000 0.257 337 P C -0.384 176.905 177.300 -0.018 0.000 1.162 337 P CA 0.971 64.059 63.100 -0.019 0.000 0.762 337 P CB 0.203 31.889 31.700 -0.024 0.000 0.753 338 S N 1.337 117.029 115.700 -0.014 0.000 2.565 338 S HA 0.697 5.169 4.470 0.003 0.000 0.269 338 S C 0.240 174.835 174.600 -0.010 0.000 1.153 338 S CA -0.681 57.512 58.200 -0.012 0.000 0.835 338 S CB 1.008 64.202 63.200 -0.011 0.000 1.122 338 S HN 0.516 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925