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 2c8t_1_F DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PLXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRAH 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.591 174.600 -0.015 0.000 1.055 15 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 15 S CB 0.000 63.203 63.200 0.005 0.000 0.593 16 L N 1.363 122.570 121.223 -0.028 0.000 1.989 16 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 16 L C 2.396 179.219 176.870 -0.079 0.000 1.071 16 L CA 3.518 58.327 54.840 -0.052 0.000 0.749 16 L CB -0.915 41.109 42.059 -0.057 0.000 0.890 16 L HN 0.876 nan 8.230 nan 0.000 0.431 17 T N -0.210 114.304 114.554 -0.067 0.000 2.635 17 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 17 T C 1.544 176.226 174.700 -0.030 0.000 1.040 17 T CA 1.770 63.818 62.100 -0.087 0.000 1.156 17 T CB -0.499 68.376 68.868 0.011 0.000 0.863 17 T HN 0.461 nan 8.240 nan 0.000 0.430 18 D N 0.593 121.027 120.400 0.056 0.000 2.104 18 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 18 D C 2.393 178.724 176.300 0.051 0.000 0.994 18 D CA 1.202 55.264 54.000 0.103 0.000 0.830 18 D CB -0.598 40.241 40.800 0.064 0.000 0.959 18 D HN 0.308 nan 8.370 nan 0.000 0.452 19 S N -0.047 115.649 115.700 -0.006 0.000 2.374 19 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 19 S C 2.176 176.742 174.600 -0.056 0.000 1.037 19 S CA 1.133 59.319 58.200 -0.024 0.000 1.024 19 S CB -0.292 62.887 63.200 -0.036 0.000 0.861 19 S HN 0.049 nan 8.310 nan 0.000 0.456 20 V N 0.519 120.351 119.914 -0.137 0.000 2.261 20 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 20 V C 2.036 178.003 176.094 -0.211 0.000 1.047 20 V CA 2.090 64.252 62.300 -0.231 0.000 1.015 20 V CB -0.946 30.644 31.823 -0.389 0.000 0.642 20 V HN 0.624 nan 8.190 nan 0.000 0.446 21 Y N 0.375 120.628 120.300 -0.077 0.000 2.224 21 Y HA -0.245 4.305 4.550 0.000 0.000 0.289 21 Y C 2.597 178.499 175.900 0.003 0.000 1.146 21 Y CA 1.751 59.821 58.100 -0.050 0.000 1.182 21 Y CB -0.161 38.266 38.460 -0.056 0.000 0.983 21 Y HN 0.316 nan 8.280 nan 0.000 0.524 22 E N -0.034 120.246 120.200 0.135 0.000 2.031 22 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 22 E C 2.317 178.953 176.600 0.061 0.000 0.994 22 E CA 1.006 57.457 56.400 0.086 0.000 0.800 22 E CB -0.103 29.629 29.700 0.054 0.000 0.752 22 E HN 0.353 nan 8.360 nan 0.000 0.447 23 R N 0.137 120.654 120.500 0.028 0.000 2.091 23 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 23 R C 2.329 178.649 176.300 0.033 0.000 1.136 23 R CA 0.851 56.960 56.100 0.015 0.000 0.959 23 R CB -0.368 29.922 30.300 -0.016 0.000 0.856 23 R HN 0.152 nan 8.270 nan 0.000 0.437 24 L N 0.676 121.929 121.223 0.050 0.000 2.201 24 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 24 L C 2.064 179.010 176.870 0.126 0.000 1.105 24 L CA 1.128 56.022 54.840 0.090 0.000 0.775 24 L CB -0.460 41.679 42.059 0.133 0.000 0.913 24 L HN 0.102 nan 8.230 nan 0.000 0.440 25 L N -1.438 119.862 121.223 0.129 0.000 2.156 25 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 25 L C 2.327 179.244 176.870 0.078 0.000 1.095 25 L CA 1.372 56.281 54.840 0.115 0.000 0.770 25 L CB -0.523 41.602 42.059 0.109 0.000 0.914 25 L HN 0.143 nan 8.230 nan 0.000 0.439 26 S N -0.402 115.334 115.700 0.061 0.000 2.507 26 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 26 S C 1.236 175.861 174.600 0.043 0.000 0.988 26 S CA 0.679 58.906 58.200 0.044 0.000 0.944 26 S CB -0.272 62.947 63.200 0.032 0.000 0.762 26 S HN 0.472 nan 8.310 nan 0.000 0.526 27 E N 0.921 121.153 120.200 0.053 0.000 2.451 27 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 27 E C -0.158 176.480 176.600 0.063 0.000 1.027 27 E CA -0.156 56.274 56.400 0.050 0.000 0.914 27 E CB 0.153 29.881 29.700 0.046 0.000 1.054 27 E HN 0.270 nan 8.360 nan 0.000 0.461 28 R N 0.062 120.602 120.500 0.067 0.000 3.502 28 R HA -0.195 4.145 4.340 -0.000 0.000 0.266 28 R C -0.031 176.329 176.300 0.099 0.000 1.077 28 R CA 0.698 56.843 56.100 0.074 0.000 0.718 28 R CB -2.807 27.529 30.300 0.060 0.000 1.120 28 R HN 0.262 nan 8.270 nan 0.000 0.457 29 I N 0.709 121.356 120.570 0.128 0.000 2.474 29 I HA 0.541 4.711 4.170 -0.000 0.000 0.294 29 I C 0.437 176.690 176.117 0.226 0.000 1.005 29 I CA -0.858 60.546 61.300 0.173 0.000 1.113 29 I CB 1.934 40.037 38.000 0.172 0.000 1.289 29 I HN -0.019 nan 8.210 nan 0.000 0.436 30 I N 4.874 125.561 120.570 0.194 0.000 2.802 30 I HA 0.418 4.588 4.170 -0.000 0.000 0.298 30 I C -1.487 174.689 176.117 0.098 0.000 1.176 30 I CA -0.489 60.936 61.300 0.208 0.000 1.025 30 I CB 2.805 40.874 38.000 0.116 0.000 1.243 30 I HN 0.308 nan 8.210 nan 0.000 0.424 31 F N 5.553 125.552 119.950 0.081 0.000 2.520 31 F HA 0.483 5.010 4.527 -0.000 0.000 0.322 31 F C -0.476 175.333 175.800 0.014 0.000 1.103 31 F CA -0.679 57.364 58.000 0.072 0.000 0.926 31 F CB 1.895 40.901 39.000 0.010 0.000 1.154 31 F HN 0.110 nan 8.300 nan 0.000 0.453 32 L N 3.333 124.663 121.223 0.179 0.000 2.335 32 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 32 L C 0.326 177.300 176.870 0.173 0.000 1.037 32 L CA 0.205 55.125 54.840 0.134 0.000 0.895 32 L CB 0.696 42.810 42.059 0.093 0.000 1.266 32 L HN 0.698 nan 8.230 nan 0.000 0.439 33 G N 1.824 110.720 108.800 0.161 0.000 3.453 33 G HA2 0.386 4.346 3.960 -0.000 0.000 0.263 33 G HA3 0.386 4.346 3.960 -0.000 0.000 0.263 33 G C 0.128 175.083 174.900 0.091 0.000 1.060 33 G CA 0.623 45.823 45.100 0.167 0.000 0.793 33 G HN 0.715 nan 8.290 nan 0.000 0.532 34 S N -1.150 114.589 115.700 0.066 0.000 2.800 34 S HA 0.475 4.945 4.470 -0.000 0.000 0.293 34 S C -0.971 173.654 174.600 0.042 0.000 1.209 34 S CA -0.621 57.606 58.200 0.045 0.000 0.884 34 S CB 1.217 64.433 63.200 0.027 0.000 1.244 34 S HN 0.003 nan 8.310 nan 0.000 0.540 35 E N 0.628 120.846 120.200 0.031 0.000 2.652 35 E HA 0.180 4.530 4.350 -0.000 0.000 0.255 35 E C -0.570 176.049 176.600 0.033 0.000 0.952 35 E CA 0.115 56.532 56.400 0.030 0.000 0.947 35 E CB 0.266 29.978 29.700 0.021 0.000 0.912 35 E HN 0.490 nan 8.360 nan 0.000 0.489 36 V N 7.113 127.051 119.914 0.040 0.000 2.302 36 V HA 0.050 4.170 4.120 -0.000 0.000 0.244 36 V C 0.388 176.501 176.094 0.032 0.000 1.160 36 V CA -0.300 62.025 62.300 0.041 0.000 1.127 36 V CB -1.159 30.695 31.823 0.051 0.000 1.253 36 V HN 0.633 nan 8.190 nan 0.000 0.496 37 N N 2.157 120.872 118.700 0.026 0.000 2.518 37 N HA 0.260 5.000 4.740 -0.000 0.000 0.284 37 N C 0.426 175.948 175.510 0.020 0.000 1.230 37 N CA -0.769 52.293 53.050 0.020 0.000 0.941 37 N CB 1.175 39.671 38.487 0.015 0.000 1.219 37 N HN 0.120 nan 8.380 nan 0.000 0.560 38 D N -0.057 120.353 120.400 0.017 0.000 2.123 38 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 38 D C 1.367 177.676 176.300 0.016 0.000 0.992 38 D CA 1.582 55.593 54.000 0.017 0.000 0.833 38 D CB -0.098 40.711 40.800 0.014 0.000 0.954 38 D HN 0.771 nan 8.370 nan 0.000 0.455 39 E N 0.806 121.013 120.200 0.013 0.000 2.023 39 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 39 E C 2.160 178.767 176.600 0.011 0.000 1.003 39 E CA 0.902 57.309 56.400 0.010 0.000 0.809 39 E CB -0.496 29.209 29.700 0.007 0.000 0.755 39 E HN 0.256 nan 8.360 nan 0.000 0.449 40 I N 0.487 121.063 120.570 0.011 0.000 2.208 40 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 40 I C 2.364 178.493 176.117 0.020 0.000 1.097 40 I CA 1.120 62.427 61.300 0.011 0.000 1.363 40 I CB -0.400 37.607 38.000 0.012 0.000 1.051 40 I HN 0.278 nan 8.210 nan 0.000 0.413 41 A N 0.930 123.766 122.820 0.026 0.000 1.859 41 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 41 A C 2.079 179.681 177.584 0.030 0.000 1.198 41 A CA 2.348 54.406 52.037 0.034 0.000 0.629 41 A CB -0.896 18.125 19.000 0.035 0.000 0.830 41 A HN 0.419 nan 8.150 nan 0.000 0.446 42 N N -0.542 118.173 118.700 0.024 0.000 2.060 42 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 42 N C 1.861 177.383 175.510 0.020 0.000 1.028 42 N CA 1.529 54.592 53.050 0.021 0.000 0.861 42 N CB -0.500 37.997 38.487 0.017 0.000 1.029 42 N HN 0.488 nan 8.380 nan 0.000 0.428 43 R N 0.677 121.186 120.500 0.016 0.000 2.081 43 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 43 R C 2.207 178.519 176.300 0.020 0.000 1.131 43 R CA 0.668 56.776 56.100 0.014 0.000 0.960 43 R CB -0.459 29.843 30.300 0.004 0.000 0.856 43 R HN 0.265 nan 8.270 nan 0.000 0.436 44 L N 0.018 121.256 121.223 0.025 0.000 2.017 44 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 44 L C 2.629 179.520 176.870 0.035 0.000 1.073 44 L CA 1.510 56.370 54.840 0.034 0.000 0.745 44 L CB -0.479 41.606 42.059 0.043 0.000 0.894 44 L HN 0.387 nan 8.230 nan 0.000 0.432 45 C N -0.428 118.892 119.300 0.033 0.000 2.398 45 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 45 C C 3.058 178.062 174.990 0.024 0.000 1.222 45 C CA 0.798 59.833 59.018 0.028 0.000 1.746 45 C CB -1.179 26.578 27.740 0.028 0.000 2.039 45 C HN 0.668 nan 8.230 nan 0.000 0.470 46 A N -0.259 122.575 122.820 0.023 0.000 1.883 46 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 46 A C 2.062 179.661 177.584 0.025 0.000 1.186 46 A CA 2.041 54.091 52.037 0.021 0.000 0.624 46 A CB -0.731 18.281 19.000 0.020 0.000 0.822 46 A HN 0.754 nan 8.150 nan 0.000 0.444 47 Q N -0.619 119.199 119.800 0.030 0.000 2.050 47 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 47 Q C 2.087 178.109 176.000 0.036 0.000 0.980 47 Q CA 1.711 57.537 55.803 0.038 0.000 0.840 47 Q CB -0.336 28.431 28.738 0.048 0.000 0.898 47 Q HN 0.758 nan 8.270 nan 0.000 0.424 48 I N 0.498 121.088 120.570 0.033 0.000 2.208 48 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 48 I C 2.162 178.290 176.117 0.019 0.000 1.097 48 I CA 1.144 62.460 61.300 0.026 0.000 1.363 48 I CB -0.300 37.712 38.000 0.020 0.000 1.051 48 I HN 0.246 nan 8.210 nan 0.000 0.413 49 L N -0.197 121.036 121.223 0.017 0.000 2.056 49 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 49 L C 2.561 179.441 176.870 0.016 0.000 1.078 49 L CA 0.891 55.739 54.840 0.013 0.000 0.749 49 L CB -0.479 41.588 42.059 0.012 0.000 0.901 49 L HN 0.281 nan 8.230 nan 0.000 0.433 50 L N -0.209 121.026 121.223 0.020 0.000 2.017 50 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 50 L C 2.290 179.174 176.870 0.023 0.000 1.073 50 L CA 1.791 56.645 54.840 0.022 0.000 0.745 50 L CB -0.501 41.574 42.059 0.027 0.000 0.894 50 L HN 0.101 nan 8.230 nan 0.000 0.432 51 L N -0.666 120.574 121.223 0.027 0.000 2.017 51 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 51 L C 2.705 179.588 176.870 0.022 0.000 1.073 51 L CA 1.307 56.164 54.840 0.029 0.000 0.745 51 L CB -0.968 41.113 42.059 0.037 0.000 0.894 51 L HN 0.418 nan 8.230 nan 0.000 0.432 52 A N 0.088 122.918 122.820 0.017 0.000 1.917 52 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 52 A C 2.485 180.076 177.584 0.011 0.000 1.182 52 A CA 2.039 54.083 52.037 0.011 0.000 0.633 52 A CB -0.757 18.247 19.000 0.006 0.000 0.819 52 A HN 0.452 nan 8.150 nan 0.000 0.448 53 A N -0.665 122.162 122.820 0.012 0.000 1.930 53 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 53 A C 1.925 179.516 177.584 0.012 0.000 1.175 53 A CA 1.624 53.667 52.037 0.011 0.000 0.627 53 A CB -0.459 18.548 19.000 0.011 0.000 0.815 53 A HN 0.647 nan 8.150 nan 0.000 0.443 54 E N -1.175 119.033 120.200 0.015 0.000 2.152 54 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 54 E C -0.382 176.227 176.600 0.014 0.000 0.983 54 E CA 0.917 57.326 56.400 0.015 0.000 0.818 54 E CB 0.222 29.933 29.700 0.019 0.000 0.758 54 E HN 0.494 nan 8.360 nan 0.000 0.467 55 D N -2.004 118.405 120.400 0.014 0.000 2.369 55 D HA 0.127 4.767 4.640 -0.000 0.000 0.212 55 D C -0.668 175.639 176.300 0.012 0.000 1.326 55 D CA -0.062 53.945 54.000 0.013 0.000 0.933 55 D CB 1.080 41.889 40.800 0.015 0.000 1.516 55 D HN -0.030 nan 8.370 nan 0.000 0.557 56 A N 2.279 125.104 122.820 0.009 0.000 2.208 56 A HA 0.053 4.373 4.320 -0.000 0.000 0.209 56 A C 1.753 179.341 177.584 0.007 0.000 1.161 56 A CA 1.353 53.394 52.037 0.007 0.000 0.782 56 A CB 0.044 19.046 19.000 0.004 0.000 0.816 56 A HN 0.469 nan 8.150 nan 0.000 0.477 57 S N -0.901 114.804 115.700 0.009 0.000 2.468 57 S HA 0.181 4.651 4.470 -0.000 0.000 0.226 57 S C 0.831 175.438 174.600 0.012 0.000 1.051 57 S CA -0.003 58.202 58.200 0.009 0.000 0.943 57 S CB -0.137 63.068 63.200 0.007 0.000 0.810 57 S HN 0.368 nan 8.310 nan 0.000 0.509 58 K N 1.938 122.347 120.400 0.015 0.000 2.258 58 K HA 0.237 4.557 4.320 -0.000 0.000 0.264 58 K C -0.693 175.922 176.600 0.025 0.000 1.007 58 K CA -0.338 55.962 56.287 0.020 0.000 0.941 58 K CB 0.309 32.822 32.500 0.022 0.000 0.966 58 K HN 0.265 nan 8.250 nan 0.000 0.480 59 D N 1.245 121.664 120.400 0.032 0.000 2.361 59 D HA 0.148 4.788 4.640 -0.000 0.000 0.239 59 D C -0.034 176.295 176.300 0.048 0.000 1.200 59 D CA 0.239 54.264 54.000 0.041 0.000 0.915 59 D CB 0.541 41.375 40.800 0.057 0.000 1.170 59 D HN 0.254 nan 8.370 nan 0.000 0.444 60 I N 0.454 121.053 120.570 0.050 0.000 2.474 60 I HA 0.165 4.335 4.170 -0.000 0.000 0.294 60 I C -0.185 175.978 176.117 0.078 0.000 1.005 60 I CA -0.551 60.784 61.300 0.058 0.000 1.113 60 I CB 1.742 39.767 38.000 0.043 0.000 1.289 60 I HN 0.019 nan 8.210 nan 0.000 0.436 61 S N 6.216 121.973 115.700 0.096 0.000 2.433 61 S HA 0.497 4.967 4.470 -0.000 0.000 0.310 61 S C -0.690 173.940 174.600 0.051 0.000 1.097 61 S CA -0.430 57.836 58.200 0.110 0.000 1.103 61 S CB 1.186 64.461 63.200 0.124 0.000 0.992 61 S HN 0.348 nan 8.310 nan 0.000 0.469 62 L N 5.004 126.222 121.223 -0.008 0.000 2.298 62 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 62 L C -1.769 174.992 176.870 -0.182 0.000 1.013 62 L CA -0.477 54.331 54.840 -0.054 0.000 0.824 62 L CB 0.217 42.268 42.059 -0.015 0.000 1.221 62 L HN 0.552 nan 8.230 nan 0.000 0.418 63 Y N 5.732 125.830 120.300 -0.335 0.000 2.341 63 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 63 Y C 0.065 175.841 175.900 -0.207 0.000 0.997 63 Y CA -0.164 57.705 58.100 -0.386 0.000 1.149 63 Y CB 1.202 39.072 38.460 -0.983 0.000 1.171 63 Y HN 0.452 nan 8.280 nan 0.000 0.494 64 I N 4.036 124.651 120.570 0.074 0.000 2.362 64 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 64 I C -0.412 175.792 176.117 0.144 0.000 0.994 64 I CA -0.590 60.769 61.300 0.098 0.000 1.158 64 I CB 1.277 39.313 38.000 0.060 0.000 1.315 64 I HN 0.556 nan 8.210 nan 0.000 0.451 65 N N 4.399 123.196 118.700 0.162 0.000 2.710 65 N HA 0.243 4.983 4.740 -0.000 0.000 0.244 65 N C -1.616 173.964 175.510 0.117 0.000 1.321 65 N CA -0.105 53.034 53.050 0.148 0.000 0.758 65 N CB 1.296 39.896 38.487 0.188 0.000 1.284 65 N HN 0.564 nan 8.380 nan 0.000 0.530 66 S N 2.028 117.781 115.700 0.088 0.000 2.546 66 S HA 0.583 5.053 4.470 -0.000 0.000 0.272 66 S C -2.411 172.220 174.600 0.053 0.000 1.140 66 S CA -1.137 57.106 58.200 0.072 0.000 0.920 66 S CB 1.694 64.941 63.200 0.078 0.000 1.083 66 S HN 0.252 nan 8.310 nan 0.000 0.476 67 P HA 0.264 nan 4.420 nan 0.000 0.245 67 P C 0.975 178.298 177.300 0.037 0.000 1.212 67 P CA 1.016 64.128 63.100 0.021 0.000 0.774 67 P CB -0.441 31.262 31.700 0.005 0.000 0.999 68 G N -0.726 108.107 108.800 0.055 0.000 2.484 68 G HA2 0.209 4.169 3.960 -0.000 0.000 0.225 68 G HA3 0.209 4.169 3.960 -0.000 0.000 0.225 68 G C -0.069 174.869 174.900 0.062 0.000 1.250 68 G CA -0.214 44.929 45.100 0.072 0.000 0.926 68 G HN 0.672 nan 8.290 nan 0.000 0.581 69 G N -1.930 106.911 108.800 0.068 0.000 2.356 69 G HA2 0.557 4.517 3.960 -0.000 0.000 0.266 69 G HA3 0.557 4.517 3.960 -0.000 0.000 0.266 69 G C 0.312 175.242 174.900 0.050 0.000 1.312 69 G CA 1.017 46.150 45.100 0.056 0.000 0.922 69 G HN 2.414 nan 8.290 nan 0.000 0.480 70 S N -0.309 115.414 115.700 0.038 0.000 2.593 70 S HA 0.128 4.598 4.470 -0.000 0.000 0.300 70 S C 1.810 176.421 174.600 0.017 0.000 1.267 70 S CA 0.437 58.658 58.200 0.035 0.000 1.065 70 S CB -0.121 63.096 63.200 0.027 0.000 0.807 70 S HN 0.626 nan 8.310 nan 0.000 0.499 71 I N 4.246 124.830 120.570 0.022 0.000 2.113 71 I HA -0.206 3.964 4.170 -0.000 0.000 0.238 71 I C 2.697 178.771 176.117 -0.071 0.000 1.070 71 I CA 1.760 63.021 61.300 -0.065 0.000 1.332 71 I CB -0.664 37.283 38.000 -0.088 0.000 1.044 71 I HN 0.921 nan 8.210 nan 0.000 0.402 72 S N 1.260 116.952 115.700 -0.013 0.000 2.382 72 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 72 S C 2.215 176.819 174.600 0.006 0.000 1.027 72 S CA 0.885 59.081 58.200 -0.007 0.000 0.991 72 S CB -0.699 62.512 63.200 0.019 0.000 0.823 72 S HN 0.432 nan 8.310 nan 0.000 0.469 73 A N 2.282 125.110 122.820 0.013 0.000 1.865 73 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 73 A C 2.464 180.068 177.584 0.033 0.000 1.191 73 A CA 1.761 53.813 52.037 0.024 0.000 0.623 73 A CB -1.841 17.174 19.000 0.025 0.000 0.826 73 A HN 0.661 nan 8.150 nan 0.000 0.444 74 G N -1.312 107.498 108.800 0.016 0.000 2.422 74 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 74 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 74 G C 1.482 176.422 174.900 0.066 0.000 1.146 74 G CA 1.505 46.625 45.100 0.033 0.000 0.769 74 G HN 0.398 nan 8.290 nan 0.000 0.547 75 M N 1.267 120.869 119.600 0.004 0.000 2.175 75 M HA 0.261 4.741 4.480 -0.000 0.000 0.264 75 M C 2.705 179.104 176.300 0.166 0.000 1.063 75 M CA 1.168 56.510 55.300 0.070 0.000 1.119 75 M CB -0.430 32.157 32.600 -0.022 0.000 1.377 75 M HN 0.237 nan 8.290 nan 0.000 0.415 76 A N 0.044 122.923 122.820 0.098 0.000 1.908 76 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 76 A C 2.168 179.811 177.584 0.099 0.000 1.181 76 A CA 1.927 54.015 52.037 0.085 0.000 0.627 76 A CB -1.092 17.941 19.000 0.054 0.000 0.818 76 A HN 0.552 nan 8.150 nan 0.000 0.445 77 I N -1.957 118.684 120.570 0.119 0.000 2.226 77 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 77 I C 2.497 178.710 176.117 0.160 0.000 1.100 77 I CA 1.851 63.224 61.300 0.121 0.000 1.374 77 I CB -0.508 37.568 38.000 0.126 0.000 1.057 77 I HN 0.547 nan 8.210 nan 0.000 0.413 78 Y N 2.236 122.620 120.300 0.139 0.000 2.114 78 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 78 Y C 2.175 178.153 175.900 0.130 0.000 1.143 78 Y CA 1.803 60.016 58.100 0.188 0.000 1.135 78 Y CB -0.558 38.128 38.460 0.376 0.000 0.980 78 Y HN 0.166 nan 8.280 nan 0.000 0.499 79 D N -0.559 119.831 120.400 -0.018 0.000 2.133 79 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 79 D C 2.123 178.343 176.300 -0.134 0.000 0.997 79 D CA 2.213 56.138 54.000 -0.125 0.000 0.840 79 D CB -0.517 40.299 40.800 0.026 0.000 0.947 79 D HN 0.443 nan 8.370 nan 0.000 0.452 80 T N 0.360 114.879 114.554 -0.058 0.000 2.821 80 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 80 T C 2.133 176.792 174.700 -0.069 0.000 1.046 80 T CA 0.781 62.855 62.100 -0.042 0.000 1.139 80 T CB -0.112 68.755 68.868 -0.002 0.000 0.871 80 T HN 0.155 nan 8.240 nan 0.000 0.454 81 M N 0.668 120.214 119.600 -0.091 0.000 2.080 81 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 81 M C 2.469 178.678 176.300 -0.151 0.000 1.068 81 M CA 1.418 56.657 55.300 -0.101 0.000 1.109 81 M CB -0.735 31.813 32.600 -0.086 0.000 1.342 81 M HN 0.087 nan 8.290 nan 0.000 0.405 82 V N 0.500 120.247 119.914 -0.279 0.000 2.287 82 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 82 V C 2.336 178.353 176.094 -0.128 0.000 1.053 82 V CA 1.793 63.945 62.300 -0.248 0.000 1.027 82 V CB -0.763 30.830 31.823 -0.384 0.000 0.646 82 V HN 0.406 nan 8.190 nan 0.000 0.447 83 L N 1.060 122.217 121.223 -0.110 0.000 1.990 83 L HA -0.038 4.302 4.340 -0.000 0.000 0.213 83 L C 1.591 178.436 176.870 -0.042 0.000 1.072 83 L CA 1.882 56.686 54.840 -0.059 0.000 0.755 83 L CB -0.875 41.157 42.059 -0.044 0.000 0.889 83 L HN 0.267 nan 8.230 nan 0.000 0.432 84 A N -0.243 122.553 122.820 -0.041 0.000 2.561 84 A HA 0.153 4.473 4.320 -0.000 0.000 0.251 84 A C -1.388 176.181 177.584 -0.024 0.000 1.062 84 A CA -0.392 51.630 52.037 -0.025 0.000 0.761 84 A CB -0.589 18.400 19.000 -0.019 0.000 0.986 84 A HN 0.397 nan 8.150 nan 0.000 0.510 85 P HA -0.058 nan 4.420 nan 0.000 0.220 85 P C 0.480 177.775 177.300 -0.009 0.000 1.148 85 P CA 1.056 64.149 63.100 -0.011 0.000 0.803 85 P CB -0.366 31.331 31.700 -0.005 0.000 0.782 86 C N -1.145 118.151 119.300 -0.006 0.000 2.443 86 C HA 0.434 4.894 4.460 -0.000 0.000 0.369 86 C C 0.412 175.400 174.990 -0.004 0.000 1.241 86 C CA -1.539 57.479 59.018 -0.000 0.000 2.413 86 C CB -0.221 27.524 27.740 0.007 0.000 2.451 86 C HN 0.066 nan 8.230 nan 0.000 0.595 87 D N 0.631 121.032 120.400 0.001 0.000 2.449 87 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 87 D C -0.254 176.047 176.300 0.001 0.000 1.149 87 D CA 0.587 54.586 54.000 -0.003 0.000 0.878 87 D CB 0.381 41.184 40.800 0.007 0.000 1.198 87 D HN 0.547 nan 8.370 nan 0.000 0.446 88 I N 1.669 122.230 120.570 -0.014 0.000 2.382 88 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 88 I C 0.072 176.177 176.117 -0.019 0.000 1.007 88 I CA -0.684 60.611 61.300 -0.009 0.000 1.142 88 I CB 1.545 39.532 38.000 -0.021 0.000 1.289 88 I HN 0.290 nan 8.210 nan 0.000 0.453 89 A N 4.605 127.439 122.820 0.023 0.000 2.354 89 A HA 0.718 5.038 4.320 -0.000 0.000 0.269 89 A C -0.018 177.535 177.584 -0.051 0.000 1.109 89 A CA -0.058 51.989 52.037 0.018 0.000 0.800 89 A CB 0.466 19.564 19.000 0.163 0.000 1.045 89 A HN 0.606 nan 8.150 nan 0.000 0.489 90 T N 1.768 116.201 114.554 -0.201 0.000 2.841 90 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 90 T C -1.559 172.917 174.700 -0.374 0.000 1.000 90 T CA 0.135 62.115 62.100 -0.200 0.000 0.977 90 T CB 0.518 69.285 68.868 -0.168 0.000 0.979 90 T HN 0.399 nan 8.240 nan 0.000 0.446 91 Y N 1.068 121.224 120.300 -0.240 0.000 2.329 91 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 91 Y C 0.198 176.049 175.900 -0.081 0.000 0.992 91 Y CA -1.208 56.763 58.100 -0.214 0.000 1.151 91 Y CB 1.351 39.416 38.460 -0.658 0.000 1.150 91 Y HN 0.771 nan 8.280 nan 0.000 0.450 92 A N 5.576 128.469 122.820 0.122 0.000 2.350 92 A HA 0.529 4.849 4.320 -0.000 0.000 0.293 92 A C -0.221 177.472 177.584 0.182 0.000 1.231 92 A CA -0.338 51.769 52.037 0.117 0.000 0.883 92 A CB -0.037 19.008 19.000 0.076 0.000 1.133 92 A HN 0.819 nan 8.150 nan 0.000 0.533 93 M N 4.752 124.472 119.600 0.200 0.000 2.053 93 M HA 0.512 4.992 4.480 -0.000 0.000 0.297 93 M C 0.705 177.116 176.300 0.185 0.000 0.921 93 M CA 0.942 56.381 55.300 0.231 0.000 0.918 93 M CB 0.672 33.462 32.600 0.317 0.000 1.499 93 M HN 1.443 nan 8.290 nan 0.000 0.422 94 G N 4.740 113.638 108.800 0.162 0.000 4.163 94 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.300 94 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.300 94 G C -0.330 174.636 174.900 0.110 0.000 1.488 94 G CA 0.405 45.582 45.100 0.129 0.000 1.052 94 G HN 0.741 nan 8.290 nan 0.000 0.687 95 M N 1.029 120.687 119.600 0.095 0.000 2.326 95 M HA 0.700 5.180 4.480 -0.000 0.000 0.292 95 M C -1.144 175.193 176.300 0.062 0.000 1.081 95 M CA -0.223 55.119 55.300 0.070 0.000 0.919 95 M CB 2.056 34.682 32.600 0.043 0.000 1.634 95 M HN 1.606 nan 8.290 nan 0.000 0.451 96 A N 4.005 126.848 122.820 0.039 0.000 2.431 96 A HA 0.857 5.177 4.320 -0.000 0.000 0.318 96 A C -0.902 176.682 177.584 0.001 0.000 1.330 96 A CA -0.392 51.655 52.037 0.017 0.000 0.804 96 A CB 0.453 19.443 19.000 -0.017 0.000 1.135 96 A HN 0.965 nan 8.150 nan 0.000 0.483 97 A N 1.748 124.588 122.820 0.032 0.000 2.354 97 A HA 0.882 5.202 4.320 -0.000 0.000 0.321 97 A C 0.915 178.553 177.584 0.091 0.000 1.125 97 A CA 0.321 52.388 52.037 0.050 0.000 0.799 97 A CB 0.671 19.689 19.000 0.030 0.000 1.293 97 A HN 1.765 nan 8.150 nan 0.000 0.452 98 S N -0.585 115.203 115.700 0.146 0.000 4.046 98 S HA -0.259 4.211 4.470 -0.000 0.000 0.572 98 S C 1.623 176.319 174.600 0.160 0.000 2.022 98 S CA 1.726 60.037 58.200 0.184 0.000 4.201 98 S CB -0.887 62.434 63.200 0.202 0.000 0.438 98 S HN 0.823 nan 8.310 nan 0.000 0.618 99 M N 1.433 121.107 119.600 0.124 0.000 2.446 99 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 99 M C 2.237 178.644 176.300 0.178 0.000 1.066 99 M CA 1.796 57.170 55.300 0.123 0.000 1.087 99 M CB -2.029 30.595 32.600 0.040 0.000 1.406 99 M HN 0.702 nan 8.290 nan 0.000 0.459 100 G N -0.204 108.673 108.800 0.128 0.000 2.403 100 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 100 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 100 G C 1.506 176.458 174.900 0.086 0.000 1.154 100 G CA 0.514 45.676 45.100 0.103 0.000 0.784 100 G HN 0.474 nan 8.290 nan 0.000 0.538 101 E N 0.399 120.644 120.200 0.075 0.000 2.051 101 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 101 E C 2.101 178.763 176.600 0.104 0.000 0.991 101 E CA 0.736 57.131 56.400 -0.008 0.000 0.799 101 E CB -0.445 29.200 29.700 -0.093 0.000 0.748 101 E HN 0.341 nan 8.360 nan 0.000 0.449 102 F N 1.460 121.454 119.950 0.073 0.000 2.065 102 F HA -0.219 4.308 4.527 0.000 0.000 0.298 102 F C 2.344 178.180 175.800 0.060 0.000 1.112 102 F CA 1.710 59.794 58.000 0.141 0.000 1.212 102 F CB -0.287 38.789 39.000 0.126 0.000 0.975 102 F HN -0.002 nan 8.300 nan 0.000 0.476 103 L N -0.515 120.866 121.223 0.263 0.000 2.093 103 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 103 L C 2.404 179.237 176.870 -0.062 0.000 1.085 103 L CA 0.906 55.815 54.840 0.114 0.000 0.755 103 L CB -0.838 41.325 42.059 0.174 0.000 0.904 103 L HN 0.300 nan 8.230 nan 0.000 0.435 104 L N 0.567 121.768 121.223 -0.037 0.000 1.990 104 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 104 L C 2.632 179.404 176.870 -0.164 0.000 1.072 104 L CA 2.204 56.994 54.840 -0.083 0.000 0.755 104 L CB -0.664 41.360 42.059 -0.057 0.000 0.889 104 L HN 0.150 nan 8.230 nan 0.000 0.432 105 A N -0.657 122.063 122.820 -0.165 0.000 2.019 105 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 105 A C 2.281 179.444 177.584 -0.701 0.000 1.164 105 A CA 1.474 53.378 52.037 -0.221 0.000 0.644 105 A CB -1.075 17.953 19.000 0.047 0.000 0.805 105 A HN 0.621 nan 8.150 nan 0.000 0.449 106 A N -0.253 121.985 122.820 -0.970 0.000 2.238 106 A HA 0.438 4.758 4.320 -0.000 0.000 0.208 106 A C 1.387 178.643 177.584 -0.547 0.000 1.177 106 A CA 0.597 51.847 52.037 -1.312 0.000 0.804 106 A CB -0.966 17.475 19.000 -0.932 0.000 0.823 106 A HN 0.693 nan 8.150 nan 0.000 0.482 107 G N -0.320 108.260 108.800 -0.366 0.000 2.554 107 G HA2 0.362 4.322 3.960 -0.000 0.000 0.238 107 G HA3 0.362 4.322 3.960 -0.000 0.000 0.238 107 G C 0.152 174.929 174.900 -0.204 0.000 1.259 107 G CA 0.055 45.023 45.100 -0.221 0.000 0.843 107 G HN 0.203 nan 8.290 nan 0.000 0.582 108 T N 2.792 117.266 114.554 -0.133 0.000 2.765 108 T HA -0.002 4.348 4.350 -0.000 0.000 0.275 108 T C 0.765 175.391 174.700 -0.124 0.000 1.007 108 T CA 0.445 62.485 62.100 -0.100 0.000 1.175 108 T CB 0.090 68.922 68.868 -0.060 0.000 0.993 108 T HN 0.395 nan 8.240 nan 0.000 0.510 109 K N 2.675 123.010 120.400 -0.109 0.000 2.511 109 K HA 0.182 4.502 4.320 -0.000 0.000 0.280 109 K C 1.526 178.060 176.600 -0.109 0.000 1.008 109 K CA 0.779 56.995 56.287 -0.119 0.000 1.050 109 K CB 0.184 32.634 32.500 -0.083 0.000 0.889 109 K HN 0.985 nan 8.250 nan 0.000 0.484 110 G N 3.068 111.776 108.800 -0.153 0.000 2.279 110 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.223 110 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.223 110 G C 0.454 175.279 174.900 -0.126 0.000 1.015 110 G CA -0.097 44.945 45.100 -0.095 0.000 0.621 110 G HN 0.547 nan 8.290 nan 0.000 0.506 111 K N 0.508 120.780 120.400 -0.214 0.000 2.726 111 K HA 0.372 4.692 4.320 -0.000 0.000 0.209 111 K C 0.271 176.567 176.600 -0.508 0.000 1.082 111 K CA -0.347 55.770 56.287 -0.282 0.000 1.081 111 K CB 0.686 33.171 32.500 -0.024 0.000 0.830 111 K HN 0.210 nan 8.250 nan 0.000 0.470 112 R N 0.667 120.790 120.500 -0.629 0.000 2.255 112 R HA 0.337 4.677 4.340 -0.000 0.000 0.326 112 R C -1.124 174.789 176.300 -0.644 0.000 0.986 112 R CA -0.405 55.383 56.100 -0.521 0.000 0.847 112 R CB 0.652 30.752 30.300 -0.334 0.000 1.111 112 R HN 0.027 nan 8.270 nan 0.000 0.452 113 Y N 0.509 120.613 120.300 -0.326 0.000 2.485 113 Y HA 0.695 5.245 4.550 -0.000 0.000 0.345 113 Y C 0.024 175.870 175.900 -0.090 0.000 0.998 113 Y CA -1.177 56.798 58.100 -0.207 0.000 1.059 113 Y CB 2.206 40.452 38.460 -0.357 0.000 1.234 113 Y HN 0.561 nan 8.280 nan 0.000 0.461 114 A N 3.210 126.130 122.820 0.166 0.000 2.355 114 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 114 A C -1.065 176.628 177.584 0.182 0.000 1.094 114 A CA -0.771 51.356 52.037 0.149 0.000 0.764 114 A CB 0.705 19.767 19.000 0.103 0.000 1.230 114 A HN 0.782 nan 8.150 nan 0.000 0.448 115 L N 2.735 124.071 121.223 0.189 0.000 2.436 115 L HA 0.216 4.556 4.340 -0.000 0.000 0.265 115 L C -1.384 175.552 176.870 0.109 0.000 1.168 115 L CA -1.655 53.287 54.840 0.169 0.000 0.815 115 L CB 0.828 43.005 42.059 0.197 0.000 1.109 115 L HN 0.517 nan 8.230 nan 0.000 0.462 116 P HA -0.158 nan 4.420 nan 0.000 0.216 116 P C 0.632 177.824 177.300 -0.181 0.000 1.150 116 P CA 1.644 64.674 63.100 -0.117 0.000 0.843 116 P CB 0.130 31.679 31.700 -0.253 0.000 0.787 117 H N -2.164 116.972 119.070 0.109 0.000 2.549 117 H HA 0.456 5.012 4.556 -0.000 0.000 0.279 117 H C 0.720 176.122 175.328 0.122 0.000 1.018 117 H CA -0.349 55.766 56.048 0.111 0.000 1.175 117 H CB -0.175 29.641 29.762 0.091 0.000 1.485 117 H HN 0.059 nan 8.280 nan 0.000 0.543 118 A N 2.301 125.242 122.820 0.202 0.000 2.507 118 A HA 0.238 4.558 4.320 -0.000 0.000 0.235 118 A C 0.637 178.332 177.584 0.184 0.000 1.070 118 A CA -0.067 52.074 52.037 0.174 0.000 0.768 118 A CB 0.126 19.216 19.000 0.150 0.000 1.011 118 A HN 0.594 nan 8.150 nan 0.000 0.502 119 R N 0.839 121.444 120.500 0.175 0.000 2.673 119 R HA 0.664 5.004 4.340 -0.000 0.000 0.281 119 R C -2.123 174.278 176.300 0.169 0.000 0.991 119 R CA -0.762 55.478 56.100 0.234 0.000 0.896 119 R CB 0.969 31.479 30.300 0.350 0.000 1.201 119 R HN 0.339 nan 8.270 nan 0.000 0.457 120 I N 3.034 123.709 120.570 0.174 0.000 2.377 120 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 120 I C -0.398 175.824 176.117 0.174 0.000 0.987 120 I CA -0.862 60.440 61.300 0.004 0.000 1.185 120 I CB 1.664 39.440 38.000 -0.374 0.000 1.341 120 I HN 0.407 nan 8.210 nan 0.000 0.455 121 L N 6.733 128.018 121.223 0.103 0.000 2.325 121 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 121 L C -0.215 176.754 176.870 0.164 0.000 1.004 121 L CA -0.422 54.533 54.840 0.192 0.000 0.823 121 L CB 1.475 43.605 42.059 0.118 0.000 1.236 121 L HN 0.571 nan 8.230 nan 0.000 0.415 122 M N 2.876 122.634 119.600 0.262 0.000 2.288 122 M HA 0.332 4.812 4.480 -0.000 0.000 0.334 122 M C -0.747 175.748 176.300 0.325 0.000 1.150 122 M CA -0.245 55.225 55.300 0.283 0.000 1.118 122 M CB 1.195 34.009 32.600 0.355 0.000 1.501 122 M HN 0.450 nan 8.290 nan 0.000 0.462 123 H N 0.664 119.846 119.070 0.186 0.000 3.099 123 H HA 0.200 4.756 4.556 -0.000 0.000 0.342 123 H C -1.255 174.183 175.328 0.183 0.000 1.054 123 H CA -0.754 55.388 56.048 0.157 0.000 1.328 123 H CB 1.215 31.046 29.762 0.114 0.000 1.876 123 H HN 0.566 nan 8.280 nan 0.000 0.495 124 Q N 6.139 125.796 119.800 -0.238 0.000 2.242 124 Q HA 0.202 4.542 4.340 -0.000 0.000 0.284 124 Q C -2.316 173.448 176.000 -0.393 0.000 1.130 124 Q CA -0.936 54.772 55.803 -0.158 0.000 0.940 124 Q CB 0.565 29.265 28.738 -0.062 0.000 1.146 124 Q HN 0.446 nan 8.270 nan 0.000 0.388 125 P HA 0.214 nan 4.420 nan 0.000 0.286 125 P C -0.425 176.944 177.300 0.114 0.000 1.261 125 P CA -0.480 62.596 63.100 -0.041 0.000 0.821 125 P CB 0.667 32.370 31.700 0.005 0.000 1.013 137 A N 1.489 124.311 122.820 0.003 0.000 1.917 137 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 137 A C 2.068 179.662 177.584 0.016 0.000 1.182 137 A CA 2.342 54.385 52.037 0.010 0.000 0.633 137 A CB -0.749 18.256 19.000 0.009 0.000 0.819 137 A HN 0.440 nan 8.150 nan 0.000 0.448 138 I N -0.174 120.404 120.570 0.013 0.000 2.179 138 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 138 I C 2.669 178.801 176.117 0.025 0.000 1.088 138 I CA 1.798 63.108 61.300 0.017 0.000 1.357 138 I CB -0.516 37.492 38.000 0.012 0.000 1.051 138 I HN 0.399 nan 8.210 nan 0.000 0.409 139 Q N 0.347 120.159 119.800 0.020 0.000 2.167 139 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 139 Q C 2.435 178.473 176.000 0.062 0.000 0.970 139 Q CA 1.439 57.259 55.803 0.028 0.000 0.855 139 Q CB -0.379 28.357 28.738 -0.003 0.000 0.911 139 Q HN 0.614 nan 8.270 nan 0.000 0.438 140 A N 1.601 124.453 122.820 0.053 0.000 1.845 140 A HA -0.264 4.056 4.320 -0.000 0.000 0.215 140 A C 1.864 179.516 177.584 0.113 0.000 1.195 140 A CA 1.619 53.711 52.037 0.092 0.000 0.616 140 A CB -0.568 18.467 19.000 0.058 0.000 0.832 140 A HN 0.329 nan 8.150 nan 0.000 0.443 141 E N -0.405 119.834 120.200 0.066 0.000 2.086 141 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 141 E C 2.366 178.995 176.600 0.049 0.000 1.027 141 E CA 1.985 58.413 56.400 0.047 0.000 0.830 141 E CB -0.238 29.480 29.700 0.030 0.000 0.751 141 E HN 0.736 nan 8.360 nan 0.000 0.456 142 Q N -0.519 119.318 119.800 0.061 0.000 2.050 142 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 142 Q C 2.146 178.187 176.000 0.068 0.000 0.980 142 Q CA 1.327 57.163 55.803 0.053 0.000 0.840 142 Q CB -0.277 28.497 28.738 0.059 0.000 0.898 142 Q HN 0.277 nan 8.270 nan 0.000 0.424 143 F N 1.404 121.331 119.950 -0.037 0.000 2.102 143 F HA -0.173 4.354 4.527 0.000 0.000 0.298 143 F C 2.259 178.021 175.800 -0.063 0.000 1.105 143 F CA 1.261 59.229 58.000 -0.054 0.000 1.239 143 F CB -0.518 38.454 39.000 -0.047 0.000 0.991 143 F HN 0.011 nan 8.300 nan 0.000 0.474 144 A N -0.153 122.640 122.820 -0.045 0.000 1.892 144 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 144 A C 2.354 179.837 177.584 -0.167 0.000 1.188 144 A CA 2.285 54.250 52.037 -0.119 0.000 0.631 144 A CB -1.463 17.536 19.000 -0.002 0.000 0.822 144 A HN 0.288 nan 8.150 nan 0.000 0.447 145 V N -0.552 119.297 119.914 -0.109 0.000 2.358 145 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 145 V C 2.359 178.361 176.094 -0.153 0.000 1.047 145 V CA 1.995 64.237 62.300 -0.097 0.000 1.035 145 V CB -0.463 31.331 31.823 -0.049 0.000 0.658 145 V HN 0.635 nan 8.190 nan 0.000 0.452 146 I N -0.531 119.915 120.570 -0.206 0.000 2.617 146 I HA -0.160 4.010 4.170 -0.000 0.000 0.256 146 I C 2.483 178.360 176.117 -0.401 0.000 1.167 146 I CA 1.297 62.450 61.300 -0.245 0.000 1.469 146 I CB -0.116 37.779 38.000 -0.175 0.000 1.098 146 I HN 0.228 nan 8.210 nan 0.000 0.436 147 K N 1.067 121.110 120.400 -0.595 0.000 2.057 147 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 147 K C 2.257 178.499 176.600 -0.597 0.000 1.050 147 K CA 1.461 57.288 56.287 -0.767 0.000 0.935 147 K CB -0.095 31.845 32.500 -0.934 0.000 0.715 147 K HN 0.153 nan 8.250 nan 0.000 0.439 148 K N 0.631 120.844 120.400 -0.311 0.000 2.057 148 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 148 K C 1.998 178.546 176.600 -0.086 0.000 1.049 148 K CA 1.814 58.046 56.287 -0.092 0.000 0.931 148 K CB -0.024 32.451 32.500 -0.042 0.000 0.714 148 K HN 0.058 nan 8.250 nan 0.000 0.440 149 E N 0.938 121.053 120.200 -0.143 0.000 2.153 149 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 149 E C 1.883 178.406 176.600 -0.127 0.000 0.988 149 E CA 1.286 57.621 56.400 -0.108 0.000 0.811 149 E CB -0.126 29.513 29.700 -0.101 0.000 0.746 149 E HN 0.346 nan 8.360 nan 0.000 0.466 150 M N -0.848 118.603 119.600 -0.249 0.000 2.077 150 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 150 M C 1.765 178.057 176.300 -0.013 0.000 1.070 150 M CA 1.505 56.654 55.300 -0.252 0.000 1.125 150 M CB -0.341 31.948 32.600 -0.519 0.000 1.339 150 M HN 0.202 nan 8.290 nan 0.000 0.409 151 F N 0.190 120.111 119.950 -0.049 0.000 2.091 151 F HA -0.323 4.204 4.527 0.000 0.000 0.299 151 F C 2.800 178.566 175.800 -0.056 0.000 1.103 151 F CA 1.314 59.302 58.000 -0.021 0.000 1.228 151 F CB -0.560 38.418 39.000 -0.037 0.000 0.984 151 F HN 0.244 nan 8.300 nan 0.000 0.477 152 R N 0.828 121.391 120.500 0.105 0.000 2.094 152 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 152 R C 2.187 178.401 176.300 -0.142 0.000 1.137 152 R CA 1.763 57.853 56.100 -0.018 0.000 0.943 152 R CB -0.646 29.632 30.300 -0.036 0.000 0.850 152 R HN 0.324 nan 8.270 nan 0.000 0.433 153 L N 0.101 121.196 121.223 -0.213 0.000 2.093 153 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 153 L C 2.295 178.556 176.870 -1.014 0.000 1.085 153 L CA 1.308 55.761 54.840 -0.645 0.000 0.755 153 L CB -0.483 41.209 42.059 -0.611 0.000 0.904 153 L HN 0.387 nan 8.230 nan 0.000 0.435 154 N N -0.372 118.123 118.700 -0.341 0.000 2.084 154 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 154 N C 1.948 177.403 175.510 -0.092 0.000 1.030 154 N CA 0.994 53.993 53.050 -0.086 0.000 0.849 154 N CB 0.018 38.686 38.487 0.301 0.000 1.012 154 N HN 0.317 nan 8.380 nan 0.000 0.423 155 A N 1.304 124.076 122.820 -0.081 0.000 1.873 155 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 155 A C 2.012 179.498 177.584 -0.163 0.000 1.193 155 A CA 1.828 53.801 52.037 -0.108 0.000 0.629 155 A CB -0.892 18.057 19.000 -0.085 0.000 0.826 155 A HN 0.550 nan 8.150 nan 0.000 0.447 156 E N -0.865 119.194 120.200 -0.236 0.000 2.058 156 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 156 E C 1.827 178.365 176.600 -0.104 0.000 0.997 156 E CA 1.346 57.626 56.400 -0.200 0.000 0.801 156 E CB -0.333 29.221 29.700 -0.244 0.000 0.746 156 E HN 0.718 nan 8.360 nan 0.000 0.450 157 F N -0.123 119.750 119.950 -0.128 0.000 2.250 157 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 157 F C 2.577 178.280 175.800 -0.163 0.000 1.077 157 F CA 0.969 58.877 58.000 -0.154 0.000 1.348 157 F CB 0.025 38.897 39.000 -0.213 0.000 1.040 157 F HN 0.137 nan 8.300 nan 0.000 0.509 158 T N -1.806 112.745 114.554 -0.005 0.000 2.990 158 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 158 T C 1.425 175.975 174.700 -0.250 0.000 1.041 158 T CA 0.875 62.878 62.100 -0.161 0.000 1.010 158 T CB 0.050 68.790 68.868 -0.213 0.000 1.003 158 T HN 0.438 nan 8.240 nan 0.000 0.499 159 G N 1.397 110.084 108.800 -0.190 0.000 2.159 159 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.256 159 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.256 159 G C -0.012 174.748 174.900 -0.234 0.000 0.977 159 G CA 0.037 45.020 45.100 -0.194 0.000 0.652 159 G HN 0.518 nan 8.290 nan 0.000 0.531 160 Q N 0.049 119.681 119.800 -0.280 0.000 2.204 160 Q HA 0.529 4.869 4.340 -0.000 0.000 0.254 160 Q C -2.548 173.342 176.000 -0.184 0.000 0.981 160 Q CA -1.797 53.828 55.803 -0.296 0.000 0.897 160 Q CB 1.255 29.717 28.738 -0.460 0.000 1.273 160 Q HN 0.201 nan 8.270 nan 0.000 0.464 161 P HA 0.178 nan 4.420 nan 0.000 0.275 161 P C 0.638 177.879 177.300 -0.098 0.000 1.228 161 P CA -0.086 62.950 63.100 -0.108 0.000 0.786 161 P CB 0.554 32.199 31.700 -0.092 0.000 0.927 162 I N 0.741 121.260 120.570 -0.085 0.000 2.264 162 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 162 I C 1.666 177.702 176.117 -0.134 0.000 1.111 162 I CA 1.651 62.897 61.300 -0.091 0.000 1.382 162 I CB -0.651 37.313 38.000 -0.061 0.000 1.060 162 I HN 0.374 nan 8.210 nan 0.000 0.418 163 E N 0.700 120.837 120.200 -0.105 0.000 2.118 163 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 163 E C 2.262 178.804 176.600 -0.097 0.000 0.992 163 E CA 1.167 57.504 56.400 -0.104 0.000 0.804 163 E CB -0.241 29.418 29.700 -0.069 0.000 0.741 163 E HN 0.353 nan 8.360 nan 0.000 0.458 164 R N 0.048 120.507 120.500 -0.068 0.000 2.075 164 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 164 R C 2.009 178.329 176.300 0.034 0.000 1.114 164 R CA 0.732 56.827 56.100 -0.009 0.000 0.972 164 R CB -0.045 30.250 30.300 -0.008 0.000 0.869 164 R HN 0.127 nan 8.270 nan 0.000 0.437 165 I N 1.531 122.099 120.570 -0.003 0.000 2.194 165 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 165 I C 1.939 177.949 176.117 -0.178 0.000 1.093 165 I CA 1.674 62.988 61.300 0.024 0.000 1.355 165 I CB -1.047 36.961 38.000 0.014 0.000 1.046 165 I HN 0.310 nan 8.210 nan 0.000 0.413 166 E N 0.773 120.710 120.200 -0.439 0.000 2.006 166 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 166 E C 2.355 178.824 176.600 -0.219 0.000 0.993 166 E CA 1.341 57.376 56.400 -0.610 0.000 0.808 166 E CB -0.203 29.135 29.700 -0.604 0.000 0.764 166 E HN 0.458 nan 8.360 nan 0.000 0.449 167 A N 1.752 124.500 122.820 -0.120 0.000 1.927 167 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 167 A C 1.745 179.342 177.584 0.021 0.000 1.185 167 A CA 2.152 54.169 52.037 -0.033 0.000 0.639 167 A CB -0.567 18.424 19.000 -0.015 0.000 0.820 167 A HN 0.161 nan 8.150 nan 0.000 0.451 168 D N -0.549 119.889 120.400 0.063 0.000 2.149 168 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 168 D C 2.285 178.669 176.300 0.140 0.000 0.972 168 D CA 1.389 55.465 54.000 0.126 0.000 0.835 168 D CB -0.227 40.715 40.800 0.236 0.000 0.966 168 D HN 0.413 nan 8.370 nan 0.000 0.476 169 S N 0.826 116.606 115.700 0.133 0.000 2.383 169 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 169 S C 1.374 176.050 174.600 0.126 0.000 1.026 169 S CA 0.826 59.129 58.200 0.172 0.000 0.981 169 S CB -0.082 63.261 63.200 0.239 0.000 0.818 169 S HN 0.215 nan 8.310 nan 0.000 0.472 170 D N 1.739 122.185 120.400 0.078 0.000 2.117 170 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 170 D C 1.923 178.272 176.300 0.082 0.000 0.987 170 D CA 0.972 55.013 54.000 0.068 0.000 0.829 170 D CB -0.275 40.548 40.800 0.040 0.000 0.961 170 D HN 0.553 nan 8.370 nan 0.000 0.460 171 R N 0.636 121.183 120.500 0.079 0.000 2.335 171 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 171 R C -0.301 176.062 176.300 0.104 0.000 0.940 171 R CA 0.122 56.267 56.100 0.075 0.000 1.086 171 R CB -0.085 30.244 30.300 0.048 0.000 1.073 171 R HN -0.229 nan 8.270 nan 0.000 0.504 172 D N 1.524 122.012 120.400 0.147 0.000 2.811 172 D HA -0.203 4.437 4.640 -0.000 0.000 0.231 172 D C -0.518 175.890 176.300 0.180 0.000 1.157 172 D CA 1.022 55.140 54.000 0.197 0.000 0.716 172 D CB -0.611 40.306 40.800 0.195 0.000 1.077 172 D HN 0.524 nan 8.370 nan 0.000 0.428 173 R N 0.885 121.460 120.500 0.124 0.000 2.537 173 R HA 0.082 4.422 4.340 -0.000 0.000 0.281 173 R C 0.686 177.007 176.300 0.035 0.000 0.988 173 R CA 0.160 56.253 56.100 -0.011 0.000 1.077 173 R CB 0.318 30.540 30.300 -0.131 0.000 0.932 173 R HN 0.308 nan 8.270 nan 0.000 0.409 174 W N 4.826 125.968 121.300 -0.263 0.000 2.655 174 W HA 0.565 5.225 4.660 0.000 0.000 0.358 174 W C -1.892 174.377 176.519 -0.416 0.000 1.100 174 W CA -1.359 55.887 57.345 -0.165 0.000 1.195 174 W CB 0.437 29.865 29.460 -0.054 0.000 1.403 174 W HN 0.343 nan 8.180 nan 0.000 0.589 175 F N 0.416 120.389 119.950 0.039 0.000 2.588 175 F HA 0.392 4.919 4.527 -0.000 0.000 0.310 175 F C 0.613 176.412 175.800 -0.002 0.000 1.082 175 F CA -0.936 56.980 58.000 -0.141 0.000 0.929 175 F CB 2.048 41.041 39.000 -0.012 0.000 1.254 175 F HN 0.138 nan 8.300 nan 0.000 0.455 176 T N 0.950 115.542 114.554 0.063 0.000 2.849 176 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 176 T C 1.208 176.009 174.700 0.168 0.000 1.004 176 T CA 0.366 62.544 62.100 0.131 0.000 1.021 176 T CB 1.449 70.321 68.868 0.008 0.000 1.013 176 T HN 0.752 nan 8.240 nan 0.000 0.527 177 A N 2.024 124.931 122.820 0.144 0.000 1.892 177 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 177 A C 2.526 180.170 177.584 0.101 0.000 1.188 177 A CA 2.341 54.447 52.037 0.115 0.000 0.631 177 A CB -1.285 17.765 19.000 0.083 0.000 0.822 177 A HN 0.941 nan 8.150 nan 0.000 0.447 178 A N -0.293 122.574 122.820 0.079 0.000 1.865 178 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 178 A C 1.923 179.565 177.584 0.097 0.000 1.191 178 A CA 1.837 53.914 52.037 0.067 0.000 0.623 178 A CB -0.713 18.314 19.000 0.044 0.000 0.826 178 A HN 0.656 nan 8.150 nan 0.000 0.444 179 E N -0.304 119.970 120.200 0.124 0.000 2.085 179 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 179 E C 2.278 179.079 176.600 0.335 0.000 0.994 179 E CA 0.981 57.510 56.400 0.215 0.000 0.801 179 E CB -0.326 29.479 29.700 0.176 0.000 0.743 179 E HN 0.628 nan 8.360 nan 0.000 0.453 180 A N 1.246 124.244 122.820 0.297 0.000 1.933 180 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 180 A C 2.190 179.872 177.584 0.164 0.000 1.175 180 A CA 1.113 53.300 52.037 0.249 0.000 0.628 180 A CB -0.515 18.605 19.000 0.199 0.000 0.814 180 A HN 0.251 nan 8.150 nan 0.000 0.444 181 L N -0.195 121.088 121.223 0.100 0.000 2.083 181 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 181 L C 2.124 178.994 176.870 -0.001 0.000 1.083 181 L CA 2.323 57.177 54.840 0.024 0.000 0.752 181 L CB -0.470 41.596 42.059 0.012 0.000 0.899 181 L HN 0.493 nan 8.230 nan 0.000 0.433 182 E N -1.575 118.652 120.200 0.045 0.000 2.072 182 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 182 E C 1.976 178.581 176.600 0.008 0.000 0.985 182 E CA 1.328 57.746 56.400 0.030 0.000 0.801 182 E CB -0.222 29.523 29.700 0.075 0.000 0.750 182 E HN 0.632 nan 8.360 nan 0.000 0.452 183 Y N -0.144 120.071 120.300 -0.142 0.000 2.373 183 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 183 Y C 1.327 176.942 175.900 -0.476 0.000 1.129 183 Y CA 1.498 59.411 58.100 -0.312 0.000 1.226 183 Y CB 0.560 38.720 38.460 -0.500 0.000 1.000 183 Y HN 0.136 nan 8.280 nan 0.000 0.549 184 G N -1.805 106.834 108.800 -0.268 0.000 2.148 184 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.157 184 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.157 184 G C 0.637 175.389 174.900 -0.247 0.000 1.012 184 G CA 0.029 44.962 45.100 -0.278 0.000 0.677 184 G HN 0.398 nan 8.290 nan 0.000 0.506 185 F N -0.206 119.701 119.950 -0.070 0.000 2.502 185 F HA 0.452 4.979 4.527 0.000 0.000 0.298 185 F C 1.306 177.019 175.800 -0.144 0.000 1.111 185 F CA 0.896 58.835 58.000 -0.103 0.000 1.445 185 F CB 0.534 39.443 39.000 -0.151 0.000 1.081 185 F HN 0.143 nan 8.300 nan 0.000 0.558 186 V N -0.452 119.462 119.914 0.001 0.000 3.077 186 V HA 0.089 4.209 4.120 -0.000 0.000 0.299 186 V C -0.530 175.435 176.094 -0.214 0.000 1.276 186 V CA -0.843 61.395 62.300 -0.104 0.000 0.993 186 V CB 2.180 33.984 31.823 -0.031 0.000 1.076 186 V HN -0.120 nan 8.190 nan 0.000 0.434 187 D N 0.854 121.021 120.400 -0.388 0.000 2.301 187 D HA 0.164 4.804 4.640 -0.000 0.000 0.206 187 D C 0.104 175.887 176.300 -0.863 0.000 0.979 187 D CA 0.920 54.534 54.000 -0.643 0.000 0.874 187 D CB 0.364 40.677 40.800 -0.811 0.000 0.968 187 D HN 0.588 nan 8.370 nan 0.000 0.510 188 H N -0.544 118.400 119.070 -0.209 0.000 2.930 188 H HA 0.421 4.977 4.556 -0.000 0.000 0.371 188 H C -0.415 174.933 175.328 0.032 0.000 1.169 188 H CA -0.598 55.408 56.048 -0.071 0.000 1.157 188 H CB 2.007 31.751 29.762 -0.031 0.000 1.789 188 H HN -0.184 nan 8.280 nan 0.000 0.547 189 I N 3.750 124.434 120.570 0.189 0.000 2.321 189 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 189 I C 0.480 176.713 176.117 0.193 0.000 0.998 189 I CA -0.515 60.884 61.300 0.165 0.000 1.227 189 I CB 0.874 38.933 38.000 0.098 0.000 1.368 189 I HN 0.252 nan 8.210 nan 0.000 0.466 190 I N 4.003 124.701 120.570 0.214 0.000 2.396 190 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 190 I C 0.528 176.711 176.117 0.109 0.000 0.999 190 I CA -0.358 61.042 61.300 0.167 0.000 1.310 190 I CB 1.289 39.384 38.000 0.159 0.000 1.404 190 I HN 0.521 nan 8.210 nan 0.000 0.496 191 T N 3.525 118.126 114.554 0.078 0.000 3.535 191 T HA 0.167 4.517 4.350 -0.000 0.000 0.223 191 T C 0.908 175.634 174.700 0.043 0.000 0.933 191 T CA 0.111 62.243 62.100 0.055 0.000 1.445 191 T CB 0.034 68.926 68.868 0.041 0.000 1.286 191 T HN 0.472 nan 8.240 nan 0.000 0.436 192 R N 0.836 121.351 120.500 0.025 0.000 2.582 192 R HA 0.614 4.954 4.340 -0.000 0.000 0.271 192 R C -0.135 176.170 176.300 0.009 0.000 1.078 192 R CA -0.373 55.728 56.100 0.000 0.000 1.127 192 R CB 0.610 30.891 30.300 -0.032 0.000 1.038 192 R HN 0.475 nan 8.270 nan 0.000 0.500 193 A N 1.285 124.103 122.820 -0.004 0.000 2.239 193 A HA 0.519 4.839 4.320 -0.000 0.000 0.303 193 A C -0.461 177.181 177.584 0.097 0.000 1.114 193 A CA 0.116 52.170 52.037 0.028 0.000 0.871 193 A CB 0.582 19.594 19.000 0.021 0.000 1.201 193 A HN 0.949 nan 8.150 nan 0.000 0.506 194 H N 0.000 119.061 119.070 -0.015 0.000 2.539 194 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 194 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 194 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496