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 1wet_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.661 174.700 -0.065 0.000 1.109 3 T CA 0.000 62.149 62.100 0.081 0.000 1.349 3 T CB 0.000 68.992 68.868 0.207 0.000 0.612 4 I N 1.277 121.794 120.570 -0.088 0.000 2.394 4 I HA -0.013 4.156 4.170 -0.002 0.000 0.251 4 I C 2.086 178.075 176.117 -0.214 0.000 1.136 4 I CA 1.488 62.594 61.300 -0.323 0.000 1.425 4 I CB -0.014 37.890 38.000 -0.160 0.000 1.079 4 I HN 0.143 nan 8.210 nan 0.000 0.425 5 K N 0.842 121.177 120.400 -0.109 0.000 2.057 5 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 5 K C 1.590 178.137 176.600 -0.087 0.000 1.049 5 K CA 1.966 58.204 56.287 -0.081 0.000 0.931 5 K CB -0.058 32.416 32.500 -0.044 0.000 0.714 5 K HN 0.429 nan 8.250 nan 0.000 0.440 6 D N -0.114 120.237 120.400 -0.082 0.000 2.178 6 D HA -0.125 4.514 4.640 -0.002 0.000 0.202 6 D C 1.866 178.103 176.300 -0.105 0.000 0.974 6 D CA 1.040 55.000 54.000 -0.067 0.000 0.841 6 D CB -0.226 40.558 40.800 -0.028 0.000 0.953 6 D HN 0.056 nan 8.370 nan 0.000 0.478 7 V N 1.839 121.637 119.914 -0.193 0.000 2.307 7 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 7 V C 2.766 178.756 176.094 -0.172 0.000 1.045 7 V CA 1.593 63.758 62.300 -0.226 0.000 1.024 7 V CB -1.135 30.430 31.823 -0.430 0.000 0.651 7 V HN 0.166 nan 8.190 nan 0.000 0.449 8 A N 0.129 122.846 122.820 -0.171 0.000 1.917 8 A HA -0.333 3.986 4.320 -0.002 0.000 0.219 8 A C 2.352 179.881 177.584 -0.091 0.000 1.182 8 A CA 2.590 54.549 52.037 -0.130 0.000 0.633 8 A CB -0.576 18.356 19.000 -0.113 0.000 0.819 8 A HN 0.546 nan 8.150 nan 0.000 0.448 9 K N -0.930 119.424 120.400 -0.077 0.000 2.025 9 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 9 K C 2.320 178.894 176.600 -0.045 0.000 1.049 9 K CA 1.560 57.815 56.287 -0.053 0.000 0.933 9 K CB -0.140 32.334 32.500 -0.043 0.000 0.714 9 K HN 0.380 nan 8.250 nan 0.000 0.438 10 R N -0.068 120.403 120.500 -0.049 0.000 2.120 10 R HA -0.072 4.266 4.340 -0.002 0.000 0.234 10 R C 1.660 177.939 176.300 -0.036 0.000 1.123 10 R CA 1.585 57.665 56.100 -0.034 0.000 0.975 10 R CB -0.152 30.130 30.300 -0.029 0.000 0.866 10 R HN 0.248 nan 8.270 nan 0.000 0.446 11 A N 0.460 123.248 122.820 -0.055 0.000 2.147 11 A HA 0.053 4.372 4.320 -0.002 0.000 0.211 11 A C -0.082 177.472 177.584 -0.050 0.000 1.160 11 A CA 0.382 52.385 52.037 -0.057 0.000 0.781 11 A CB -0.544 18.403 19.000 -0.088 0.000 0.842 11 A HN 0.694 nan 8.150 nan 0.000 0.475 12 N N -1.705 116.966 118.700 -0.048 0.000 2.671 12 N HA -0.034 4.705 4.740 -0.002 0.000 0.261 12 N C -0.393 175.092 175.510 -0.043 0.000 1.053 12 N CA 0.503 53.529 53.050 -0.039 0.000 0.732 12 N CB -2.335 36.135 38.487 -0.028 0.000 0.887 12 N HN 1.339 nan 8.380 nan 0.000 0.546 13 V N -3.835 116.047 119.914 -0.054 0.000 3.253 13 V HA 0.887 5.006 4.120 -0.002 0.000 0.300 13 V C -0.088 175.971 176.094 -0.058 0.000 1.398 13 V CA -0.524 61.742 62.300 -0.055 0.000 1.067 13 V CB 1.701 33.480 31.823 -0.072 0.000 1.102 13 V HN 0.618 nan 8.190 nan 0.000 0.455 14 S N -0.038 115.632 115.700 -0.049 0.000 2.586 14 S HA 0.363 4.832 4.470 -0.002 0.000 0.274 14 S C 1.367 175.930 174.600 -0.062 0.000 1.281 14 S CA 0.238 58.411 58.200 -0.046 0.000 1.035 14 S CB 1.032 64.218 63.200 -0.024 0.000 0.962 14 S HN 1.908 nan 8.310 nan 0.000 0.512 15 T N 0.217 114.729 114.554 -0.070 0.000 2.721 15 T HA -0.241 4.108 4.350 -0.002 0.000 0.268 15 T C 1.707 176.358 174.700 -0.081 0.000 1.038 15 T CA 2.150 64.195 62.100 -0.091 0.000 1.145 15 T CB -1.769 67.053 68.868 -0.076 0.000 0.858 15 T HN 0.709 nan 8.240 nan 0.000 0.459 16 T N 1.655 116.183 114.554 -0.043 0.000 2.652 16 T HA -0.154 4.194 4.350 -0.002 0.000 0.267 16 T C 2.225 176.949 174.700 0.040 0.000 1.039 16 T CA 1.952 64.046 62.100 -0.011 0.000 1.153 16 T CB -1.286 67.609 68.868 0.045 0.000 0.863 16 T HN 0.496 nan 8.240 nan 0.000 0.428 17 T N 1.958 116.531 114.554 0.032 0.000 2.684 17 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 17 T C 2.226 176.894 174.700 -0.054 0.000 1.036 17 T CA 1.246 63.357 62.100 0.019 0.000 1.148 17 T CB -0.669 68.172 68.868 -0.044 0.000 0.863 17 T HN 0.173 nan 8.240 nan 0.000 0.436 18 V N 1.652 121.495 119.914 -0.119 0.000 2.231 18 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 18 V C 2.725 178.706 176.094 -0.188 0.000 1.054 18 V CA 2.221 64.401 62.300 -0.200 0.000 1.015 18 V CB -1.058 30.627 31.823 -0.229 0.000 0.638 18 V HN 0.617 nan 8.190 nan 0.000 0.444 19 S N -1.418 114.188 115.700 -0.156 0.000 2.442 19 S HA -0.243 4.226 4.470 -0.002 0.000 0.236 19 S C 1.963 176.448 174.600 -0.192 0.000 1.007 19 S CA 1.294 59.395 58.200 -0.165 0.000 0.965 19 S CB -0.542 62.548 63.200 -0.184 0.000 0.773 19 S HN 0.721 nan 8.310 nan 0.000 0.504 20 H N 0.610 119.622 119.070 -0.096 0.000 2.403 20 H HA 0.037 4.592 4.556 -0.002 0.000 0.298 20 H C 2.498 177.767 175.328 -0.098 0.000 1.059 20 H CA 1.723 57.725 56.048 -0.077 0.000 1.363 20 H CB -0.385 29.336 29.762 -0.068 0.000 1.410 20 H HN 0.499 nan 8.280 nan 0.000 0.528 21 V N -0.262 119.618 119.914 -0.056 0.000 2.453 21 V HA -0.100 4.019 4.120 -0.002 0.000 0.247 21 V C 2.229 178.243 176.094 -0.134 0.000 1.048 21 V CA 1.217 63.428 62.300 -0.147 0.000 1.049 21 V CB -0.718 30.908 31.823 -0.329 0.000 0.672 21 V HN 0.221 nan 8.190 nan 0.000 0.457 22 I N 1.536 121.998 120.570 -0.180 0.000 2.614 22 I HA -0.113 4.056 4.170 -0.002 0.000 0.258 22 I C 1.420 177.570 176.117 0.056 0.000 1.189 22 I CA 1.653 62.911 61.300 -0.069 0.000 1.462 22 I CB -0.165 37.799 38.000 -0.061 0.000 1.092 22 I HN 0.587 nan 8.210 nan 0.000 0.442 23 N N 0.652 119.366 118.700 0.025 0.000 2.299 23 N HA 0.110 4.849 4.740 -0.002 0.000 0.246 23 N C -0.710 174.842 175.510 0.069 0.000 1.254 23 N CA -0.173 52.906 53.050 0.050 0.000 0.879 23 N CB 0.617 39.113 38.487 0.015 0.000 1.214 23 N HN 0.118 nan 8.380 nan 0.000 0.510 24 K N 0.842 121.291 120.400 0.082 0.000 3.777 24 K HA -0.196 4.123 4.320 -0.002 0.000 0.276 24 K C 0.513 177.179 176.600 0.110 0.000 0.877 24 K CA 0.780 57.120 56.287 0.089 0.000 0.724 24 K CB -1.619 30.934 32.500 0.088 0.000 1.589 24 K HN 0.212 nan 8.250 nan 0.000 0.444 25 T N -0.537 114.123 114.554 0.177 0.000 3.044 25 T HA 0.087 4.436 4.350 -0.002 0.000 0.260 25 T C 0.140 174.979 174.700 0.231 0.000 1.019 25 T CA 0.126 62.352 62.100 0.210 0.000 0.921 25 T CB 0.132 69.112 68.868 0.188 0.000 1.053 25 T HN 0.620 nan 8.240 nan 0.000 0.533 26 R N -0.419 120.164 120.500 0.139 0.000 2.709 26 R HA 0.382 4.721 4.340 -0.002 0.000 0.270 26 R C -1.749 174.549 176.300 -0.005 0.000 1.038 26 R CA -0.877 55.201 56.100 -0.037 0.000 0.872 26 R CB -0.003 30.055 30.300 -0.404 0.000 1.259 26 R HN 0.064 nan 8.270 nan 0.000 0.473 27 F N 2.765 122.667 119.950 -0.081 0.000 2.484 27 F HA 0.519 5.045 4.527 -0.002 0.000 0.360 27 F C -1.025 174.739 175.800 -0.060 0.000 1.101 27 F CA 0.379 58.351 58.000 -0.046 0.000 1.251 27 F CB 1.123 40.104 39.000 -0.031 0.000 1.132 27 F HN 0.211 nan 8.300 nan 0.000 0.570 28 V N 5.596 124.879 119.914 -1.052 0.000 2.760 28 V HA 0.595 4.714 4.120 -0.002 0.000 0.309 28 V C -0.125 175.354 176.094 -1.025 0.000 1.077 28 V CA -1.014 60.850 62.300 -0.726 0.000 0.910 28 V CB 1.327 32.927 31.823 -0.371 0.000 1.008 28 V HN 1.131 nan 8.190 nan 0.000 0.424 29 A N 2.409 124.953 122.820 -0.461 0.000 2.587 29 A HA 0.101 4.420 4.320 -0.002 0.000 0.235 29 A C 1.281 178.751 177.584 -0.189 0.000 1.044 29 A CA 0.554 52.482 52.037 -0.183 0.000 0.754 29 A CB -0.051 18.959 19.000 0.015 0.000 0.968 29 A HN 1.037 nan 8.150 nan 0.000 0.509 30 E N 1.015 121.162 120.200 -0.087 0.000 2.033 30 E HA -0.234 4.115 4.350 -0.002 0.000 0.199 30 E C 1.721 178.310 176.600 -0.018 0.000 1.011 30 E CA 1.812 58.189 56.400 -0.037 0.000 0.815 30 E CB -0.079 29.636 29.700 0.025 0.000 0.755 30 E HN 0.882 nan 8.360 nan 0.000 0.451 31 E N -0.541 119.658 120.200 -0.001 0.000 2.068 31 E HA -0.244 4.105 4.350 -0.002 0.000 0.207 31 E C 2.134 178.724 176.600 -0.017 0.000 1.032 31 E CA 2.156 58.557 56.400 0.002 0.000 0.839 31 E CB -0.129 29.577 29.700 0.010 0.000 0.758 31 E HN 0.281 nan 8.360 nan 0.000 0.457 32 T N 0.479 115.009 114.554 -0.041 0.000 2.622 32 T HA -0.235 4.114 4.350 -0.002 0.000 0.266 32 T C 1.869 176.513 174.700 -0.093 0.000 1.047 32 T CA 1.811 63.872 62.100 -0.066 0.000 1.159 32 T CB -0.400 68.421 68.868 -0.079 0.000 0.863 32 T HN 0.295 nan 8.240 nan 0.000 0.422 33 R N 1.717 122.148 120.500 -0.115 0.000 2.140 33 R HA -0.223 4.116 4.340 -0.002 0.000 0.250 33 R C 1.894 178.170 176.300 -0.041 0.000 1.150 33 R CA 2.493 58.517 56.100 -0.128 0.000 0.966 33 R CB -0.617 29.626 30.300 -0.095 0.000 0.869 33 R HN 0.545 nan 8.270 nan 0.000 0.445 34 N N 0.297 119.036 118.700 0.065 0.000 2.142 34 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 34 N C 1.924 177.501 175.510 0.111 0.000 1.023 34 N CA 1.120 54.271 53.050 0.168 0.000 0.852 34 N CB -0.229 38.323 38.487 0.108 0.000 0.998 34 N HN 0.375 nan 8.380 nan 0.000 0.424 35 A N 1.000 123.833 122.820 0.022 0.000 1.908 35 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 35 A C 2.413 179.973 177.584 -0.039 0.000 1.181 35 A CA 1.295 53.331 52.037 -0.002 0.000 0.627 35 A CB -0.991 17.994 19.000 -0.026 0.000 0.818 35 A HN 0.125 nan 8.150 nan 0.000 0.445 36 V N -1.938 117.892 119.914 -0.139 0.000 2.287 36 V HA -0.327 3.791 4.120 -0.002 0.000 0.248 36 V C 2.276 178.243 176.094 -0.212 0.000 1.053 36 V CA 2.086 64.229 62.300 -0.262 0.000 1.027 36 V CB -0.986 30.542 31.823 -0.492 0.000 0.646 36 V HN 0.810 nan 8.190 nan 0.000 0.447 37 W N -0.283 121.000 121.300 -0.029 0.000 2.335 37 W HA -0.216 4.445 4.660 0.001 0.000 0.311 37 W C 2.623 179.129 176.519 -0.021 0.000 1.213 37 W CA 1.201 58.534 57.345 -0.019 0.000 1.274 37 W CB -0.554 28.895 29.460 -0.019 0.000 1.148 37 W HN 0.242 nan 8.180 nan 0.000 0.498 38 A N 0.762 123.730 122.820 0.246 0.000 1.881 38 A HA -0.304 4.015 4.320 -0.002 0.000 0.219 38 A C 1.985 179.622 177.584 0.088 0.000 1.215 38 A CA 3.126 55.239 52.037 0.128 0.000 0.648 38 A CB -1.502 17.543 19.000 0.075 0.000 0.832 38 A HN 0.298 nan 8.150 nan 0.000 0.455 39 A N -0.436 122.414 122.820 0.050 0.000 1.855 39 A HA -0.045 4.274 4.320 -0.002 0.000 0.215 39 A C 2.051 179.664 177.584 0.049 0.000 1.191 39 A CA 1.466 53.514 52.037 0.019 0.000 0.613 39 A CB -0.594 18.382 19.000 -0.039 0.000 0.829 39 A HN 0.468 nan 8.150 nan 0.000 0.442 40 I N -0.723 119.890 120.570 0.071 0.000 2.300 40 I HA -0.256 3.913 4.170 -0.002 0.000 0.252 40 I C 1.921 178.163 176.117 0.209 0.000 1.119 40 I CA 1.695 63.097 61.300 0.170 0.000 1.384 40 I CB -0.529 37.676 38.000 0.341 0.000 1.062 40 I HN 0.224 nan 8.210 nan 0.000 0.426 41 K N 0.395 120.885 120.400 0.149 0.000 2.308 41 K HA 0.035 4.354 4.320 -0.002 0.000 0.197 41 K C 1.850 178.426 176.600 -0.039 0.000 1.049 41 K CA 0.523 56.829 56.287 0.032 0.000 0.991 41 K CB -0.052 32.461 32.500 0.021 0.000 0.836 41 K HN 0.409 nan 8.250 nan 0.000 0.500 42 E N 0.658 120.875 120.200 0.029 0.000 2.033 42 E HA 0.019 4.368 4.350 -0.002 0.000 0.189 42 E C 1.672 178.341 176.600 0.115 0.000 0.979 42 E CA 0.515 56.945 56.400 0.051 0.000 0.802 42 E CB -0.125 29.606 29.700 0.053 0.000 0.763 42 E HN 0.023 nan 8.360 nan 0.000 0.449 43 L N 0.645 121.934 121.223 0.109 0.000 2.450 43 L HA -0.136 4.203 4.340 -0.002 0.000 0.225 43 L C 0.020 177.045 176.870 0.259 0.000 1.145 43 L CA 1.011 55.941 54.840 0.150 0.000 0.801 43 L CB -0.994 41.128 42.059 0.106 0.000 0.924 43 L HN 0.431 nan 8.230 nan 0.000 0.447 44 H N -2.341 116.799 119.070 0.116 0.000 2.750 44 H HA -0.242 4.313 4.556 -0.002 0.000 0.327 44 H C -0.174 175.246 175.328 0.153 0.000 1.199 44 H CA 0.194 56.309 56.048 0.112 0.000 1.149 44 H CB -1.541 28.264 29.762 0.071 0.000 1.543 44 H HN 0.281 nan 8.280 nan 0.000 0.427 45 Y N 0.859 121.230 120.300 0.118 0.000 2.335 45 Y HA 0.401 4.950 4.550 -0.002 0.000 0.331 45 Y C -0.002 175.952 175.900 0.090 0.000 1.094 45 Y CA -0.152 58.004 58.100 0.093 0.000 1.253 45 Y CB 1.179 39.678 38.460 0.065 0.000 1.203 45 Y HN 0.292 nan 8.280 nan 0.000 0.508 46 S N 8.770 124.137 115.700 -0.556 0.000 2.669 46 S HA 0.485 4.954 4.470 -0.002 0.000 0.315 46 S C -2.776 171.250 174.600 -0.956 0.000 1.106 46 S CA -1.717 56.163 58.200 -0.533 0.000 1.107 46 S CB 0.202 63.274 63.200 -0.213 0.000 0.990 46 S HN 0.513 nan 8.310 nan 0.000 0.471 47 P HA 0.073 nan 4.420 nan 0.000 0.266 47 P C -0.665 176.475 177.300 -0.266 0.000 1.195 47 P CA 0.001 62.723 63.100 -0.630 0.000 0.768 47 P CB 0.510 32.117 31.700 -0.156 0.000 0.838 48 S N 2.104 117.732 115.700 -0.119 0.000 2.465 48 S HA 0.416 4.885 4.470 -0.002 0.000 0.279 48 S C 1.248 175.822 174.600 -0.045 0.000 1.201 48 S CA -0.153 58.007 58.200 -0.067 0.000 1.053 48 S CB 0.183 63.368 63.200 -0.024 0.000 0.953 48 S HN 0.438 nan 8.310 nan 0.000 0.488 49 A N 4.766 127.558 122.820 -0.047 0.000 2.119 49 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 49 A C 2.046 179.604 177.584 -0.044 0.000 1.152 49 A CA 1.086 53.096 52.037 -0.046 0.000 0.708 49 A CB -0.728 18.248 19.000 -0.040 0.000 0.805 49 A HN 1.231 nan 8.150 nan 0.000 0.460 50 V N -0.471 119.424 119.914 -0.031 0.000 2.453 50 V HA -0.074 4.045 4.120 -0.002 0.000 0.247 50 V C 2.491 178.568 176.094 -0.029 0.000 1.048 50 V CA 2.161 64.445 62.300 -0.026 0.000 1.049 50 V CB -0.639 31.175 31.823 -0.014 0.000 0.672 50 V HN 0.535 nan 8.190 nan 0.000 0.457 51 A N 1.215 124.021 122.820 -0.023 0.000 1.858 51 A HA -0.231 4.087 4.320 -0.002 0.000 0.216 51 A C 2.432 179.992 177.584 -0.040 0.000 1.190 51 A CA 2.139 54.163 52.037 -0.021 0.000 0.617 51 A CB -0.881 18.117 19.000 -0.005 0.000 0.827 51 A HN 0.687 nan 8.150 nan 0.000 0.443 52 R N -0.035 120.436 120.500 -0.049 0.000 2.097 52 R HA -0.167 4.172 4.340 -0.002 0.000 0.236 52 R C 2.179 178.403 176.300 -0.127 0.000 1.135 52 R CA 2.322 58.375 56.100 -0.079 0.000 0.934 52 R CB -0.703 29.554 30.300 -0.072 0.000 0.846 52 R HN 0.400 nan 8.270 nan 0.000 0.431 53 S N 1.155 116.771 115.700 -0.140 0.000 2.387 53 S HA -0.163 4.306 4.470 -0.002 0.000 0.230 53 S C 1.773 176.301 174.600 -0.120 0.000 1.035 53 S CA 1.273 59.365 58.200 -0.181 0.000 1.014 53 S CB -0.414 62.716 63.200 -0.117 0.000 0.836 53 S HN 0.355 nan 8.310 nan 0.000 0.466 54 L N 1.552 122.731 121.223 -0.073 0.000 2.043 54 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 54 L C 2.049 178.891 176.870 -0.046 0.000 1.075 54 L CA 1.884 56.697 54.840 -0.044 0.000 0.752 54 L CB -0.432 41.610 42.059 -0.028 0.000 0.891 54 L HN 0.099 nan 8.230 nan 0.000 0.432 55 K N -0.785 119.579 120.400 -0.060 0.000 2.017 55 K HA -0.003 4.316 4.320 -0.002 0.000 0.207 55 K C 1.979 178.544 176.600 -0.059 0.000 1.035 55 K CA 1.472 57.730 56.287 -0.050 0.000 0.947 55 K CB -0.479 31.993 32.500 -0.046 0.000 0.749 55 K HN 0.341 nan 8.250 nan 0.000 0.443 56 V N -0.003 119.850 119.914 -0.103 0.000 2.794 56 V HA -0.182 3.937 4.120 -0.002 0.000 0.260 56 V C 0.077 176.114 176.094 -0.095 0.000 1.103 56 V CA 1.683 63.917 62.300 -0.111 0.000 1.125 56 V CB -1.260 30.439 31.823 -0.206 0.000 0.702 56 V HN 0.587 nan 8.190 nan 0.000 0.494 57 N N 1.404 120.030 118.700 -0.124 0.000 2.726 57 N HA -0.184 4.555 4.740 -0.002 0.000 0.253 57 N C -0.224 175.322 175.510 0.060 0.000 1.059 57 N CA 1.202 54.236 53.050 -0.027 0.000 0.701 57 N CB -1.527 36.984 38.487 0.041 0.000 0.899 57 N HN 1.196 nan 8.380 nan 0.000 0.548 58 H N -3.610 115.467 119.070 0.012 0.000 3.057 58 H HA 0.299 4.855 4.556 -0.001 0.000 0.308 58 H C 0.051 175.377 175.328 -0.004 0.000 1.276 58 H CA -0.188 55.868 56.048 0.013 0.000 1.325 58 H CB 0.264 30.033 29.762 0.011 0.000 1.963 58 H HN 0.092 nan 8.280 nan 0.000 0.524 59 T N -1.327 113.310 114.554 0.137 0.000 3.022 59 T HA 0.089 4.438 4.350 -0.002 0.000 0.250 59 T C 0.767 175.500 174.700 0.056 0.000 1.060 59 T CA 0.108 62.242 62.100 0.057 0.000 1.013 59 T CB -0.059 68.846 68.868 0.062 0.000 0.982 59 T HN 0.600 nan 8.240 nan 0.000 0.508 60 K N 1.663 122.107 120.400 0.073 0.000 3.148 60 K HA -0.156 4.163 4.320 -0.002 0.000 0.267 60 K C -0.361 176.172 176.600 -0.111 0.000 0.996 60 K CA 0.782 56.899 56.287 -0.284 0.000 0.737 60 K CB -1.972 30.346 32.500 -0.302 0.000 1.308 60 K HN 0.814 nan 8.250 nan 0.000 0.470 61 S N -0.202 115.588 115.700 0.149 0.000 2.548 61 S HA 0.765 5.234 4.470 -0.002 0.000 0.276 61 S C -0.577 174.180 174.600 0.261 0.000 1.129 61 S CA -0.696 57.627 58.200 0.206 0.000 0.931 61 S CB 1.496 64.762 63.200 0.109 0.000 1.068 61 S HN 0.636 nan 8.310 nan 0.000 0.480 62 I N 0.668 121.386 120.570 0.246 0.000 2.569 62 I HA 0.955 5.124 4.170 -0.002 0.000 0.296 62 I C -0.071 176.095 176.117 0.082 0.000 1.028 62 I CA -0.523 60.864 61.300 0.145 0.000 1.082 62 I CB 1.887 39.947 38.000 0.100 0.000 1.264 62 I HN 0.819 nan 8.210 nan 0.000 0.429 63 G N 5.777 114.595 108.800 0.030 0.000 2.416 63 G HA2 0.585 4.544 3.960 -0.002 0.000 0.324 63 G HA3 0.585 4.544 3.960 -0.002 0.000 0.324 63 G C -1.463 173.406 174.900 -0.050 0.000 1.194 63 G CA -0.605 44.492 45.100 -0.005 0.000 0.922 63 G HN 0.597 nan 8.290 nan 0.000 0.467 64 L N 3.297 124.473 121.223 -0.079 0.000 2.259 64 L HA 0.458 4.797 4.340 -0.002 0.000 0.288 64 L C -0.316 176.432 176.870 -0.202 0.000 1.051 64 L CA -1.253 53.510 54.840 -0.129 0.000 0.824 64 L CB 1.007 42.988 42.059 -0.130 0.000 1.206 64 L HN 0.389 nan 8.230 nan 0.000 0.429 65 L N 5.685 126.788 121.223 -0.200 0.000 2.353 65 L HA 0.706 5.045 4.340 -0.002 0.000 0.269 65 L C 0.225 176.928 176.870 -0.278 0.000 1.085 65 L CA 0.034 54.722 54.840 -0.254 0.000 0.938 65 L CB 0.377 42.327 42.059 -0.181 0.000 1.312 65 L HN 0.664 nan 8.230 nan 0.000 0.429 66 A N 2.825 125.430 122.820 -0.359 0.000 2.257 66 A HA 0.627 4.946 4.320 -0.002 0.000 0.290 66 A C 0.969 178.249 177.584 -0.506 0.000 1.201 66 A CA 0.248 52.025 52.037 -0.434 0.000 0.863 66 A CB 0.397 19.113 19.000 -0.472 0.000 1.256 66 A HN 0.659 nan 8.150 nan 0.000 0.506 67 T N -0.323 113.823 114.554 -0.679 0.000 2.988 67 T HA 0.280 4.629 4.350 -0.002 0.000 0.240 67 T C 0.771 174.897 174.700 -0.956 0.000 1.014 67 T CA 1.192 62.886 62.100 -0.678 0.000 1.155 67 T CB -0.155 68.356 68.868 -0.595 0.000 0.872 67 T HN 1.215 nan 8.240 nan 0.000 0.440 68 S N 0.040 115.135 115.700 -1.009 0.000 2.615 68 S HA 0.493 4.962 4.470 -0.002 0.000 0.269 68 S C -0.067 174.237 174.600 -0.492 0.000 1.161 68 S CA 0.044 57.652 58.200 -0.986 0.000 0.817 68 S CB 1.526 64.076 63.200 -1.084 0.000 1.131 68 S HN 0.205 nan 8.310 nan 0.000 0.467 69 S N -0.192 115.368 115.700 -0.234 0.000 2.733 69 S HA 0.299 4.768 4.470 -0.002 0.000 0.247 69 S C 1.027 175.659 174.600 0.053 0.000 1.043 69 S CA -0.084 58.076 58.200 -0.067 0.000 1.066 69 S CB 0.123 63.268 63.200 -0.091 0.000 1.045 69 S HN 0.656 nan 8.310 nan 0.000 0.586 70 E N 2.747 123.001 120.200 0.091 0.000 2.016 70 E HA 0.150 4.499 4.350 -0.002 0.000 0.190 70 E C 1.014 177.681 176.600 0.112 0.000 0.985 70 E CA 0.757 57.222 56.400 0.109 0.000 0.802 70 E CB -0.336 29.449 29.700 0.142 0.000 0.762 70 E HN 0.627 nan 8.360 nan 0.000 0.448 71 A N 1.496 124.403 122.820 0.145 0.000 2.550 71 A HA -0.015 4.304 4.320 -0.002 0.000 0.273 71 A C 1.441 179.053 177.584 0.046 0.000 1.017 71 A CA 0.834 52.920 52.037 0.083 0.000 0.910 71 A CB -0.395 18.637 19.000 0.054 0.000 0.891 71 A HN 0.402 nan 8.150 nan 0.000 0.507 72 A N 3.740 126.579 122.820 0.030 0.000 1.906 72 A HA -0.278 4.041 4.320 -0.002 0.000 0.222 72 A C 1.922 179.511 177.584 0.007 0.000 1.282 72 A CA 2.468 54.526 52.037 0.035 0.000 0.675 72 A CB -1.265 17.773 19.000 0.063 0.000 0.838 72 A HN 1.528 nan 8.150 nan 0.000 0.469 73 Y N -0.479 119.700 120.300 -0.201 0.000 2.014 73 Y HA -0.296 4.253 4.550 -0.002 0.000 0.272 73 Y C 2.106 177.924 175.900 -0.137 0.000 1.164 73 Y CA 2.243 60.185 58.100 -0.263 0.000 1.114 73 Y CB -0.836 37.297 38.460 -0.545 0.000 0.961 73 Y HN 0.287 nan 8.280 nan 0.000 0.489 74 F N 0.281 120.196 119.950 -0.059 0.000 2.043 74 F HA -0.311 4.215 4.527 -0.001 0.000 0.297 74 F C 2.786 178.479 175.800 -0.179 0.000 1.118 74 F CA 1.400 59.306 58.000 -0.157 0.000 1.202 74 F CB -1.751 37.197 39.000 -0.087 0.000 0.965 74 F HN 0.217 nan 8.300 nan 0.000 0.482 75 A N 0.275 123.168 122.820 0.121 0.000 1.958 75 A HA -0.285 4.034 4.320 -0.002 0.000 0.221 75 A C 2.142 179.708 177.584 -0.030 0.000 1.178 75 A CA 2.218 54.272 52.037 0.029 0.000 0.642 75 A CB -1.011 18.009 19.000 0.034 0.000 0.816 75 A HN 0.635 nan 8.150 nan 0.000 0.453 76 E N -0.170 119.990 120.200 -0.066 0.000 2.047 76 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 76 E C 1.947 178.474 176.600 -0.123 0.000 0.987 76 E CA 1.274 57.616 56.400 -0.096 0.000 0.799 76 E CB -0.545 29.104 29.700 -0.085 0.000 0.752 76 E HN 0.662 nan 8.360 nan 0.000 0.449 77 I N 1.414 121.877 120.570 -0.178 0.000 2.163 77 I HA -0.267 3.902 4.170 -0.002 0.000 0.243 77 I C 2.661 178.709 176.117 -0.115 0.000 1.085 77 I CA 1.168 62.368 61.300 -0.165 0.000 1.347 77 I CB -0.310 37.572 38.000 -0.197 0.000 1.044 77 I HN 0.100 nan 8.210 nan 0.000 0.408 78 I N 0.499 121.010 120.570 -0.098 0.000 2.163 78 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 78 I C 2.595 178.662 176.117 -0.084 0.000 1.085 78 I CA 1.530 62.775 61.300 -0.091 0.000 1.347 78 I CB -0.421 37.528 38.000 -0.085 0.000 1.044 78 I HN 0.301 nan 8.210 nan 0.000 0.408 79 E N 0.688 120.844 120.200 -0.075 0.000 2.160 79 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 79 E C 2.207 178.758 176.600 -0.082 0.000 0.991 79 E CA 1.286 57.644 56.400 -0.071 0.000 0.810 79 E CB 0.009 29.674 29.700 -0.058 0.000 0.742 79 E HN 0.534 nan 8.360 nan 0.000 0.466 80 A N 0.441 123.208 122.820 -0.089 0.000 1.835 80 A HA -0.157 4.162 4.320 -0.002 0.000 0.215 80 A C 2.431 179.934 177.584 -0.134 0.000 1.199 80 A CA 1.435 53.413 52.037 -0.098 0.000 0.615 80 A CB -0.917 18.027 19.000 -0.093 0.000 0.838 80 A HN 0.166 nan 8.150 nan 0.000 0.444 81 V N 1.205 121.041 119.914 -0.130 0.000 2.278 81 V HA -0.364 3.755 4.120 -0.002 0.000 0.251 81 V C 2.724 178.693 176.094 -0.210 0.000 1.062 81 V CA 2.863 65.066 62.300 -0.162 0.000 1.038 81 V CB -1.090 30.678 31.823 -0.091 0.000 0.646 81 V HN 0.935 nan 8.190 nan 0.000 0.447 82 E N 0.744 120.868 120.200 -0.127 0.000 2.085 82 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 82 E C 2.042 178.580 176.600 -0.103 0.000 0.994 82 E CA 1.905 58.249 56.400 -0.093 0.000 0.801 82 E CB -0.477 29.186 29.700 -0.062 0.000 0.743 82 E HN 0.534 nan 8.360 nan 0.000 0.453 83 K N 0.264 120.595 120.400 -0.116 0.000 2.020 83 K HA -0.146 4.173 4.320 -0.002 0.000 0.212 83 K C 2.136 178.653 176.600 -0.138 0.000 1.050 83 K CA 1.587 57.829 56.287 -0.074 0.000 0.929 83 K CB -0.345 32.112 32.500 -0.072 0.000 0.714 83 K HN 0.288 nan 8.250 nan 0.000 0.443 84 N N 0.753 119.236 118.700 -0.361 0.000 2.166 84 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 84 N C 2.000 176.962 175.510 -0.913 0.000 1.019 84 N CA 1.139 53.761 53.050 -0.713 0.000 0.856 84 N CB -0.295 37.566 38.487 -1.043 0.000 0.993 84 N HN 0.249 nan 8.380 nan 0.000 0.426 85 C N 0.598 119.493 119.300 -0.674 0.000 2.442 85 C HA -0.109 4.350 4.460 -0.002 0.000 0.279 85 C C 2.537 177.597 174.990 0.117 0.000 1.237 85 C CA 0.108 59.045 59.018 -0.134 0.000 1.722 85 C CB -1.494 26.297 27.740 0.087 0.000 2.056 85 C HN 0.373 nan 8.230 nan 0.000 0.469 86 F N 2.567 122.487 119.950 -0.051 0.000 2.120 86 F HA -0.277 4.249 4.527 -0.002 0.000 0.300 86 F C 2.577 178.385 175.800 0.013 0.000 1.095 86 F CA 2.403 60.402 58.000 -0.002 0.000 1.249 86 F CB -0.853 38.128 39.000 -0.032 0.000 0.995 86 F HN 0.395 nan 8.300 nan 0.000 0.480 87 Q N 1.224 121.017 119.800 -0.012 0.000 2.077 87 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 87 Q C 0.977 176.930 176.000 -0.079 0.000 0.989 87 Q CA 2.220 57.967 55.803 -0.094 0.000 0.853 87 Q CB -0.872 27.858 28.738 -0.014 0.000 0.907 87 Q HN 0.376 nan 8.270 nan 0.000 0.418 88 K N -0.161 120.278 120.400 0.065 0.000 2.675 88 K HA 0.337 4.656 4.320 -0.002 0.000 0.213 88 K C 0.567 177.345 176.600 0.297 0.000 1.074 88 K CA 0.299 56.713 56.287 0.212 0.000 1.172 88 K CB 0.188 32.929 32.500 0.402 0.000 0.927 88 K HN 0.476 nan 8.250 nan 0.000 0.471 89 G N 1.349 110.191 108.800 0.071 0.000 2.233 89 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.270 89 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.270 89 G C -0.319 174.606 174.900 0.041 0.000 1.011 89 G CA 0.531 45.627 45.100 -0.008 0.000 0.762 89 G HN 0.353 nan 8.290 nan 0.000 0.511 90 Y N -0.600 119.766 120.300 0.111 0.000 2.403 90 Y HA 0.658 5.207 4.550 -0.001 0.000 0.323 90 Y C 1.062 177.045 175.900 0.137 0.000 1.226 90 Y CA -0.469 57.719 58.100 0.146 0.000 1.235 90 Y CB 1.555 40.157 38.460 0.237 0.000 1.248 90 Y HN 0.017 nan 8.280 nan 0.000 0.489 91 T N 3.966 118.677 114.554 0.260 0.000 2.795 91 T HA 0.369 4.718 4.350 -0.002 0.000 0.282 91 T C -1.080 173.727 174.700 0.179 0.000 0.980 91 T CA -0.642 61.565 62.100 0.178 0.000 1.012 91 T CB 0.135 69.069 68.868 0.110 0.000 0.936 91 T HN 0.376 nan 8.240 nan 0.000 0.457 92 L N 6.687 127.988 121.223 0.131 0.000 2.282 92 L HA 0.564 4.903 4.340 -0.002 0.000 0.288 92 L C -0.894 176.009 176.870 0.055 0.000 1.033 92 L CA -0.606 54.289 54.840 0.092 0.000 0.807 92 L CB 0.740 42.835 42.059 0.060 0.000 1.209 92 L HN 0.633 nan 8.230 nan 0.000 0.423 93 I N 6.227 126.823 120.570 0.044 0.000 2.355 93 I HA 0.186 4.355 4.170 -0.002 0.000 0.288 93 I C -0.461 175.648 176.117 -0.013 0.000 0.999 93 I CA -0.784 60.535 61.300 0.031 0.000 1.163 93 I CB 1.949 39.978 38.000 0.048 0.000 1.316 93 I HN 0.409 nan 8.210 nan 0.000 0.454 94 L N 6.880 128.085 121.223 -0.030 0.000 2.275 94 L HA 0.734 5.073 4.340 -0.002 0.000 0.288 94 L C 0.036 176.800 176.870 -0.176 0.000 1.046 94 L CA 0.013 54.795 54.840 -0.097 0.000 0.805 94 L CB 1.193 43.209 42.059 -0.071 0.000 1.193 94 L HN 0.613 nan 8.230 nan 0.000 0.426 95 G N 4.067 112.651 108.800 -0.361 0.000 2.683 95 G HA2 0.447 4.406 3.960 -0.002 0.000 0.299 95 G HA3 0.447 4.406 3.960 -0.002 0.000 0.299 95 G C -1.155 173.263 174.900 -0.805 0.000 1.432 95 G CA -0.679 43.924 45.100 -0.829 0.000 0.978 95 G HN 0.717 nan 8.290 nan 0.000 0.513 96 N N 0.877 119.225 118.700 -0.587 0.000 2.421 96 N HA 0.510 5.249 4.740 -0.002 0.000 0.285 96 N C 0.646 176.040 175.510 -0.194 0.000 1.027 96 N CA -0.422 52.357 53.050 -0.451 0.000 0.918 96 N CB 2.298 40.521 38.487 -0.440 0.000 1.152 96 N HN 0.514 nan 8.380 nan 0.000 0.485 97 A N 1.786 124.491 122.820 -0.192 0.000 2.431 97 A HA 0.155 4.474 4.320 -0.002 0.000 0.239 97 A C -0.362 177.349 177.584 0.211 0.000 1.230 97 A CA -0.582 51.523 52.037 0.113 0.000 0.928 97 A CB -0.571 18.448 19.000 0.032 0.000 1.006 97 A HN 0.963 nan 8.150 nan 0.000 0.520 98 W N 0.584 121.863 121.300 -0.034 0.000 7.062 98 W HA -0.288 4.370 4.660 -0.002 0.000 0.409 98 W C 0.731 177.248 176.519 -0.005 0.000 1.561 98 W CA 1.100 58.438 57.345 -0.011 0.000 1.149 98 W CB -2.313 27.158 29.460 0.018 0.000 2.750 98 W HN 0.749 nan 8.180 nan 0.000 1.626 99 N N -1.303 117.447 118.700 0.084 0.000 2.713 99 N HA -0.323 4.416 4.740 -0.002 0.000 0.251 99 N C 0.042 175.608 175.510 0.093 0.000 1.117 99 N CA 0.820 53.905 53.050 0.058 0.000 0.770 99 N CB -0.642 37.903 38.487 0.097 0.000 1.137 99 N HN 0.540 nan 8.380 nan 0.000 0.566 100 N N 0.452 119.233 118.700 0.135 0.000 2.434 100 N HA 0.187 4.926 4.740 -0.002 0.000 0.272 100 N C 0.929 176.488 175.510 0.081 0.000 1.040 100 N CA -0.678 52.441 53.050 0.116 0.000 0.956 100 N CB 0.835 39.409 38.487 0.144 0.000 1.108 100 N HN 0.125 nan 8.380 nan 0.000 0.481 101 L N 3.603 124.862 121.223 0.061 0.000 2.017 101 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 101 L C 1.686 178.594 176.870 0.063 0.000 1.073 101 L CA 1.849 56.721 54.840 0.054 0.000 0.745 101 L CB -0.858 41.230 42.059 0.048 0.000 0.894 101 L HN 0.674 nan 8.230 nan 0.000 0.432 102 E N -0.026 120.210 120.200 0.059 0.000 2.058 102 E HA -0.305 4.044 4.350 -0.002 0.000 0.194 102 E C 2.217 178.855 176.600 0.063 0.000 0.997 102 E CA 1.441 57.872 56.400 0.052 0.000 0.801 102 E CB -0.298 29.426 29.700 0.040 0.000 0.746 102 E HN 0.410 nan 8.360 nan 0.000 0.450 103 K N 1.141 121.593 120.400 0.086 0.000 2.113 103 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 103 K C 2.342 179.049 176.600 0.178 0.000 1.047 103 K CA 1.821 58.189 56.287 0.135 0.000 0.928 103 K CB -0.023 32.596 32.500 0.198 0.000 0.716 103 K HN 0.251 nan 8.250 nan 0.000 0.446 104 Q N 0.182 120.058 119.800 0.127 0.000 2.062 104 Q HA -0.210 4.129 4.340 -0.002 0.000 0.196 104 Q C 2.055 178.107 176.000 0.087 0.000 0.967 104 Q CA 1.418 57.284 55.803 0.106 0.000 0.832 104 Q CB -0.523 28.240 28.738 0.042 0.000 0.899 104 Q HN 0.358 nan 8.270 nan 0.000 0.442 105 R N 1.040 121.585 120.500 0.074 0.000 2.127 105 R HA -0.056 4.283 4.340 -0.002 0.000 0.238 105 R C 2.152 178.486 176.300 0.057 0.000 1.134 105 R CA 1.394 57.538 56.100 0.074 0.000 0.975 105 R CB -0.556 29.796 30.300 0.087 0.000 0.865 105 R HN 0.280 nan 8.270 nan 0.000 0.447 106 A N 0.446 123.291 122.820 0.043 0.000 1.898 106 A HA -0.100 4.218 4.320 -0.002 0.000 0.216 106 A C 1.805 179.375 177.584 -0.025 0.000 1.181 106 A CA 0.972 53.001 52.037 -0.014 0.000 0.620 106 A CB -0.718 18.237 19.000 -0.075 0.000 0.819 106 A HN 0.461 nan 8.150 nan 0.000 0.442 107 Y N -0.190 120.099 120.300 -0.018 0.000 2.200 107 Y HA -0.071 4.478 4.550 -0.002 0.000 0.290 107 Y C 2.211 178.065 175.900 -0.077 0.000 1.137 107 Y CA 1.198 59.277 58.100 -0.035 0.000 1.163 107 Y CB -0.352 38.085 38.460 -0.037 0.000 0.988 107 Y HN 0.193 nan 8.280 nan 0.000 0.518 108 L N -0.693 120.555 121.223 0.042 0.000 1.978 108 L HA -0.384 3.955 4.340 -0.002 0.000 0.218 108 L C 2.784 179.542 176.870 -0.187 0.000 1.075 108 L CA 2.092 56.820 54.840 -0.186 0.000 0.767 108 L CB -0.863 41.001 42.059 -0.326 0.000 0.890 108 L HN 0.339 nan 8.230 nan 0.000 0.434 109 S N -0.109 115.555 115.700 -0.059 0.000 2.359 109 S HA -0.288 4.181 4.470 -0.002 0.000 0.223 109 S C 2.030 176.658 174.600 0.045 0.000 1.039 109 S CA 1.875 60.105 58.200 0.050 0.000 1.042 109 S CB -0.378 62.876 63.200 0.089 0.000 0.915 109 S HN 0.360 nan 8.310 nan 0.000 0.439 110 M N 0.082 119.696 119.600 0.023 0.000 2.144 110 M HA -0.134 4.345 4.480 -0.002 0.000 0.260 110 M C 2.555 178.885 176.300 0.049 0.000 1.067 110 M CA 1.773 57.089 55.300 0.027 0.000 1.095 110 M CB -0.783 31.819 32.600 0.002 0.000 1.365 110 M HN 0.408 nan 8.290 nan 0.000 0.406 111 M N 0.319 119.948 119.600 0.048 0.000 2.067 111 M HA -0.152 4.327 4.480 -0.002 0.000 0.260 111 M C 2.585 178.913 176.300 0.047 0.000 1.069 111 M CA 1.994 57.318 55.300 0.040 0.000 1.117 111 M CB -0.534 32.072 32.600 0.010 0.000 1.334 111 M HN 0.389 nan 8.290 nan 0.000 0.407 112 A N -0.253 122.599 122.820 0.053 0.000 1.883 112 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 112 A C 1.971 179.637 177.584 0.135 0.000 1.186 112 A CA 1.824 53.945 52.037 0.141 0.000 0.624 112 A CB -0.844 18.335 19.000 0.299 0.000 0.822 112 A HN 0.580 nan 8.150 nan 0.000 0.444 113 Q N -0.580 119.286 119.800 0.111 0.000 2.096 113 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 113 Q C 1.686 177.726 176.000 0.067 0.000 0.982 113 Q CA 1.483 57.337 55.803 0.085 0.000 0.850 113 Q CB -0.132 28.646 28.738 0.067 0.000 0.901 113 Q HN 0.481 nan 8.270 nan 0.000 0.422 114 K N 0.310 120.747 120.400 0.061 0.000 2.525 114 K HA 0.005 4.324 4.320 -0.002 0.000 0.192 114 K C -0.216 176.420 176.600 0.060 0.000 1.029 114 K CA 0.174 56.493 56.287 0.053 0.000 1.029 114 K CB 0.366 32.896 32.500 0.051 0.000 0.814 114 K HN 0.103 nan 8.250 nan 0.000 0.503 115 R N 0.247 120.791 120.500 0.075 0.000 3.209 115 R HA -0.114 4.225 4.340 -0.002 0.000 0.252 115 R C -0.058 176.291 176.300 0.081 0.000 0.958 115 R CA 0.490 56.641 56.100 0.084 0.000 0.651 115 R CB -2.936 27.408 30.300 0.074 0.000 1.142 115 R HN 0.199 nan 8.270 nan 0.000 0.441 116 V N -1.754 118.204 119.914 0.074 0.000 2.811 116 V HA 0.145 4.264 4.120 -0.002 0.000 0.302 116 V C 1.561 177.705 176.094 0.083 0.000 1.063 116 V CA -0.099 62.248 62.300 0.078 0.000 1.088 116 V CB 1.106 32.962 31.823 0.055 0.000 0.982 116 V HN 0.160 nan 8.190 nan 0.000 0.485 117 D N 2.882 123.352 120.400 0.117 0.000 2.219 117 D HA 0.195 4.834 4.640 -0.002 0.000 0.205 117 D C 0.803 177.130 176.300 0.045 0.000 0.970 117 D CA 1.853 55.924 54.000 0.118 0.000 0.851 117 D CB 0.183 41.111 40.800 0.215 0.000 0.943 117 D HN 1.001 nan 8.370 nan 0.000 0.488 118 G N -0.659 108.147 108.800 0.011 0.000 2.660 118 G HA2 0.489 4.448 3.960 -0.002 0.000 0.290 118 G HA3 0.489 4.448 3.960 -0.002 0.000 0.290 118 G C -2.148 172.721 174.900 -0.052 0.000 1.432 118 G CA -0.530 44.539 45.100 -0.051 0.000 0.807 118 G HN 0.011 nan 8.290 nan 0.000 0.485 119 L N 0.552 121.731 121.223 -0.074 0.000 2.376 119 L HA 0.652 4.991 4.340 -0.002 0.000 0.275 119 L C -1.163 175.649 176.870 -0.097 0.000 0.987 119 L CA -1.097 53.697 54.840 -0.076 0.000 0.828 119 L CB 1.651 43.662 42.059 -0.080 0.000 1.249 119 L HN 0.370 nan 8.230 nan 0.000 0.409 120 L N 5.876 127.043 121.223 -0.092 0.000 2.265 120 L HA 0.501 4.840 4.340 -0.002 0.000 0.288 120 L C -0.358 176.436 176.870 -0.127 0.000 1.058 120 L CA -0.133 54.643 54.840 -0.106 0.000 0.809 120 L CB 1.492 43.510 42.059 -0.070 0.000 1.179 120 L HN 0.286 nan 8.230 nan 0.000 0.429 121 V N 5.964 125.788 119.914 -0.151 0.000 2.398 121 V HA 0.495 4.614 4.120 -0.002 0.000 0.286 121 V C 0.209 176.225 176.094 -0.132 0.000 1.026 121 V CA -0.418 61.800 62.300 -0.138 0.000 0.868 121 V CB 1.728 33.481 31.823 -0.117 0.000 0.982 121 V HN 0.742 nan 8.190 nan 0.000 0.443 122 M N 4.712 124.234 119.600 -0.130 0.000 2.073 122 M HA 0.273 4.752 4.480 -0.002 0.000 0.218 122 M C -0.265 175.939 176.300 -0.160 0.000 0.949 122 M CA -0.224 55.004 55.300 -0.119 0.000 0.722 122 M CB 0.809 33.289 32.600 -0.200 0.000 1.762 122 M HN 0.765 nan 8.290 nan 0.000 0.348 123 C N -0.130 119.130 119.300 -0.066 0.000 2.799 123 C HA 0.250 4.709 4.460 -0.002 0.000 0.267 123 C C 1.738 176.595 174.990 -0.222 0.000 1.257 123 C CA 0.493 59.353 59.018 -0.265 0.000 1.702 123 C CB -0.577 26.874 27.740 -0.480 0.000 1.934 123 C HN 1.058 nan 8.230 nan 0.000 0.594 124 S N 0.321 116.062 115.700 0.068 0.000 2.260 124 S HA -0.251 4.218 4.470 -0.002 0.000 0.243 124 S C -0.010 174.715 174.600 0.208 0.000 1.065 124 S CA 1.761 60.066 58.200 0.175 0.000 2.199 124 S CB -0.786 62.484 63.200 0.117 0.000 1.307 124 S HN 0.800 nan 8.310 nan 0.000 0.497 125 E N 0.051 120.236 120.200 -0.026 0.000 2.195 125 E HA 0.566 4.915 4.350 -0.002 0.000 0.271 125 E C -1.476 175.033 176.600 -0.152 0.000 0.923 125 E CA -0.327 56.116 56.400 0.072 0.000 0.790 125 E CB 1.152 30.892 29.700 0.066 0.000 1.155 125 E HN 0.430 nan 8.360 nan 0.000 0.402 126 Y N 1.749 122.140 120.300 0.151 0.000 2.658 126 Y HA 0.248 4.797 4.550 -0.002 0.000 0.362 126 Y C -2.166 173.794 175.900 0.099 0.000 1.017 126 Y CA -2.301 55.900 58.100 0.168 0.000 1.134 126 Y CB 0.378 39.003 38.460 0.275 0.000 1.144 126 Y HN 0.379 nan 8.280 nan 0.000 0.655 127 P HA 0.014 nan 4.420 nan 0.000 0.272 127 P C 1.099 178.476 177.300 0.130 0.000 1.240 127 P CA -0.051 63.118 63.100 0.115 0.000 0.791 127 P CB 1.326 33.072 31.700 0.077 0.000 0.978 128 E N 1.470 121.727 120.200 0.096 0.000 2.070 128 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 128 E C -0.783 175.882 176.600 0.107 0.000 1.004 128 E CA 2.172 58.629 56.400 0.095 0.000 0.805 128 E CB -1.758 27.980 29.700 0.063 0.000 0.744 128 E HN 0.408 nan 8.360 nan 0.000 0.451 129 P HA -0.140 nan 4.420 nan 0.000 0.219 129 P C 1.677 179.045 177.300 0.114 0.000 1.146 129 P CA 0.920 64.073 63.100 0.088 0.000 0.808 129 P CB -0.136 31.605 31.700 0.067 0.000 0.779 130 L N -1.563 119.740 121.223 0.133 0.000 2.202 130 L HA -0.011 4.328 4.340 -0.002 0.000 0.205 130 L C 2.100 179.122 176.870 0.253 0.000 1.083 130 L CA 0.903 55.836 54.840 0.156 0.000 0.790 130 L CB -0.798 41.322 42.059 0.101 0.000 0.942 130 L HN -0.083 nan 8.230 nan 0.000 0.452 131 L N 0.766 122.165 121.223 0.294 0.000 2.043 131 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 131 L C 2.838 179.895 176.870 0.311 0.000 1.075 131 L CA 2.069 57.137 54.840 0.380 0.000 0.752 131 L CB -0.913 41.320 42.059 0.290 0.000 0.891 131 L HN 0.304 nan 8.230 nan 0.000 0.432 132 A N -1.298 121.636 122.820 0.190 0.000 1.865 132 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 132 A C 2.344 179.999 177.584 0.119 0.000 1.191 132 A CA 2.292 54.397 52.037 0.112 0.000 0.623 132 A CB -0.566 18.483 19.000 0.083 0.000 0.826 132 A HN 0.414 nan 8.150 nan 0.000 0.444 133 M N -0.743 118.959 119.600 0.170 0.000 2.117 133 M HA -0.118 4.361 4.480 -0.002 0.000 0.262 133 M C 2.148 178.649 176.300 0.336 0.000 1.065 133 M CA 1.393 56.830 55.300 0.228 0.000 1.114 133 M CB -0.448 32.284 32.600 0.219 0.000 1.361 133 M HN 0.424 nan 8.290 nan 0.000 0.408 134 L N -0.352 121.070 121.223 0.333 0.000 2.013 134 L HA -0.294 4.045 4.340 -0.002 0.000 0.212 134 L C 2.409 179.509 176.870 0.383 0.000 1.073 134 L CA 1.700 56.796 54.840 0.427 0.000 0.753 134 L CB -0.740 41.645 42.059 0.543 0.000 0.890 134 L HN 0.396 nan 8.230 nan 0.000 0.432 135 E N 0.209 120.434 120.200 0.043 0.000 2.118 135 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 135 E C 1.832 178.318 176.600 -0.191 0.000 0.992 135 E CA 1.261 57.339 56.400 -0.536 0.000 0.804 135 E CB 0.063 29.361 29.700 -0.670 0.000 0.741 135 E HN 0.494 nan 8.360 nan 0.000 0.458 136 E N -0.764 119.392 120.200 -0.073 0.000 2.455 136 E HA -0.196 4.153 4.350 -0.002 0.000 0.202 136 E C 0.538 176.895 176.600 -0.406 0.000 1.045 136 E CA 0.719 56.977 56.400 -0.237 0.000 0.872 136 E CB -0.040 29.472 29.700 -0.314 0.000 0.792 136 E HN 0.549 nan 8.360 nan 0.000 0.542 137 Y N 0.033 120.396 120.300 0.106 0.000 2.612 137 Y HA 0.181 4.729 4.550 -0.002 0.000 0.250 137 Y C 1.676 177.533 175.900 -0.072 0.000 1.175 137 Y CA -0.520 57.607 58.100 0.046 0.000 1.205 137 Y CB 0.293 38.740 38.460 -0.021 0.000 1.201 137 Y HN -0.032 nan 8.280 nan 0.000 0.532 138 R N -0.273 120.323 120.500 0.159 0.000 2.226 138 R HA -0.279 4.060 4.340 -0.002 0.000 0.246 138 R C 1.370 177.747 176.300 0.128 0.000 1.161 138 R CA 2.235 58.445 56.100 0.184 0.000 0.997 138 R CB -1.290 29.087 30.300 0.128 0.000 0.870 138 R HN 0.599 nan 8.270 nan 0.000 0.465 139 H N 0.446 119.567 119.070 0.086 0.000 2.423 139 H HA 0.029 4.585 4.556 -0.002 0.000 0.297 139 H C 0.838 176.224 175.328 0.097 0.000 1.075 139 H CA 0.458 56.548 56.048 0.072 0.000 1.342 139 H CB -0.144 29.642 29.762 0.039 0.000 1.395 139 H HN 0.339 nan 8.280 nan 0.000 0.530 140 I N 1.861 122.101 120.570 -0.550 0.000 2.428 140 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 140 I C -2.609 173.460 176.117 -0.081 0.000 1.019 140 I CA -3.551 57.614 61.300 -0.226 0.000 1.351 140 I CB 0.932 38.797 38.000 -0.224 0.000 1.412 140 I HN -0.053 nan 8.210 nan 0.000 0.513 141 P HA 0.237 nan 4.420 nan 0.000 0.269 141 P C -0.898 176.371 177.300 -0.052 0.000 1.209 141 P CA -0.148 62.934 63.100 -0.031 0.000 0.776 141 P CB 0.570 32.243 31.700 -0.044 0.000 0.876 142 M N 1.152 120.717 119.600 -0.059 0.000 2.694 142 M HA 0.572 5.051 4.480 -0.002 0.000 0.276 142 M C -2.094 174.124 176.300 -0.136 0.000 1.167 142 M CA -1.150 54.095 55.300 -0.091 0.000 0.849 142 M CB 2.255 34.817 32.600 -0.063 0.000 1.705 142 M HN 0.110 nan 8.290 nan 0.000 0.504 143 V N 2.520 122.333 119.914 -0.170 0.000 2.623 143 V HA 0.766 4.885 4.120 -0.002 0.000 0.304 143 V C -1.346 174.576 176.094 -0.287 0.000 1.054 143 V CA -0.326 61.840 62.300 -0.223 0.000 0.882 143 V CB 1.892 33.608 31.823 -0.178 0.000 1.002 143 V HN 1.154 nan 8.190 nan 0.000 0.424 144 V N 7.397 127.034 119.914 -0.462 0.000 2.461 144 V HA 0.447 4.566 4.120 -0.002 0.000 0.275 144 V C 0.744 176.567 176.094 -0.451 0.000 1.047 144 V CA -0.062 61.880 62.300 -0.598 0.000 0.955 144 V CB 1.309 32.360 31.823 -1.287 0.000 0.988 144 V HN 1.020 nan 8.190 nan 0.000 0.471 145 M N 2.568 121.994 119.600 -0.289 0.000 2.453 145 M HA 0.417 4.896 4.480 -0.002 0.000 0.239 145 M C 0.052 176.282 176.300 -0.116 0.000 1.151 145 M CA 0.257 55.452 55.300 -0.175 0.000 0.989 145 M CB -0.431 32.100 32.600 -0.115 0.000 1.548 145 M HN 0.813 nan 8.290 nan 0.000 0.479 146 D N -1.666 118.635 120.400 -0.165 0.000 2.636 146 D HA 0.108 4.747 4.640 -0.002 0.000 0.270 146 D C -0.625 175.734 176.300 0.099 0.000 1.430 146 D CA -0.331 53.672 54.000 0.005 0.000 0.796 146 D CB -0.037 40.833 40.800 0.117 0.000 1.117 146 D HN 0.130 nan 8.370 nan 0.000 0.480 147 W N 0.457 121.686 121.300 -0.119 0.000 2.332 147 W HA 0.670 5.329 4.660 -0.002 0.000 0.351 147 W C 1.544 178.019 176.519 -0.074 0.000 1.195 147 W CA -0.648 56.604 57.345 -0.154 0.000 1.334 147 W CB 1.295 30.600 29.460 -0.258 0.000 1.206 147 W HN 0.003 nan 8.180 nan 0.000 0.637 148 G N -0.305 108.602 108.800 0.178 0.000 2.656 148 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.211 148 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.211 148 G C 0.273 175.212 174.900 0.064 0.000 1.137 148 G CA 0.194 45.356 45.100 0.104 0.000 0.802 148 G HN 0.409 nan 8.290 nan 0.000 0.527 149 E N -0.513 119.708 120.200 0.035 0.000 2.428 149 E HA 0.646 4.995 4.350 -0.002 0.000 0.259 149 E C -1.214 175.395 176.600 0.016 0.000 0.930 149 E CA -1.075 55.322 56.400 -0.005 0.000 0.823 149 E CB 1.386 31.051 29.700 -0.059 0.000 1.403 149 E HN -0.004 nan 8.360 nan 0.000 0.415 150 A N 1.483 124.296 122.820 -0.011 0.000 2.621 150 A HA 0.256 4.575 4.320 -0.002 0.000 0.329 150 A C 0.381 177.860 177.584 -0.175 0.000 1.458 150 A CA -0.593 51.461 52.037 0.028 0.000 1.052 150 A CB 0.102 19.137 19.000 0.059 0.000 1.142 150 A HN 0.452 nan 8.150 nan 0.000 0.523 151 K N 0.917 120.949 120.400 -0.614 0.000 2.286 151 K HA -0.020 4.299 4.320 -0.002 0.000 0.203 151 K C 0.717 177.029 176.600 -0.481 0.000 1.045 151 K CA 1.626 57.365 56.287 -0.914 0.000 0.935 151 K CB -0.189 30.991 32.500 -2.200 0.000 0.737 151 K HN 0.836 nan 8.250 nan 0.000 0.460 152 A N 0.063 122.761 122.820 -0.204 0.000 2.587 152 A HA 0.320 4.639 4.320 -0.002 0.000 0.293 152 A C -0.454 177.121 177.584 -0.015 0.000 1.087 152 A CA -0.476 51.538 52.037 -0.037 0.000 0.692 152 A CB 0.998 19.882 19.000 -0.193 0.000 1.291 152 A HN 0.188 nan 8.150 nan 0.000 0.407 153 D N -0.276 120.182 120.400 0.096 0.000 2.350 153 D HA 0.001 4.640 4.640 -0.002 0.000 0.213 153 D C 0.308 176.702 176.300 0.157 0.000 1.031 153 D CA 0.635 54.703 54.000 0.114 0.000 0.861 153 D CB -0.141 40.748 40.800 0.147 0.000 0.926 153 D HN 0.503 nan 8.370 nan 0.000 0.520 154 F N 1.260 121.265 119.950 0.092 0.000 2.975 154 F HA 0.562 5.088 4.527 -0.002 0.000 0.311 154 F C -0.604 175.235 175.800 0.064 0.000 1.239 154 F CA -0.812 57.233 58.000 0.073 0.000 1.282 154 F CB 0.077 39.125 39.000 0.080 0.000 1.071 154 F HN -0.317 nan 8.300 nan 0.000 0.516 155 T N -2.355 112.073 114.554 -0.209 0.000 2.775 155 T HA 0.239 4.588 4.350 -0.002 0.000 0.320 155 T C -1.673 172.936 174.700 -0.152 0.000 1.597 155 T CA -0.996 60.969 62.100 -0.225 0.000 1.022 155 T CB 1.905 70.521 68.868 -0.419 0.000 1.485 155 T HN -0.067 nan 8.240 nan 0.000 0.494 156 D N 0.601 120.906 120.400 -0.159 0.000 2.193 156 D HA 0.723 5.362 4.640 -0.002 0.000 0.249 156 D C -0.513 175.682 176.300 -0.174 0.000 1.034 156 D CA -0.090 53.834 54.000 -0.126 0.000 0.902 156 D CB 1.648 42.381 40.800 -0.112 0.000 1.182 156 D HN 0.897 nan 8.370 nan 0.000 0.436 157 A N 1.128 123.878 122.820 -0.117 0.000 2.422 157 A HA 0.569 4.888 4.320 -0.002 0.000 0.302 157 A C -1.256 176.283 177.584 -0.076 0.000 1.041 157 A CA -0.773 51.191 52.037 -0.121 0.000 0.708 157 A CB 1.740 20.727 19.000 -0.022 0.000 1.257 157 A HN 0.343 nan 8.150 nan 0.000 0.414 158 V N 4.090 123.950 119.914 -0.088 0.000 2.384 158 V HA 0.742 4.861 4.120 -0.002 0.000 0.287 158 V C -0.774 175.299 176.094 -0.036 0.000 1.020 158 V CA -0.593 61.671 62.300 -0.060 0.000 0.850 158 V CB 0.865 32.648 31.823 -0.066 0.000 0.987 158 V HN 1.032 nan 8.190 nan 0.000 0.436 159 I N 3.932 124.486 120.570 -0.028 0.000 2.404 159 I HA 0.654 4.823 4.170 -0.002 0.000 0.293 159 I C 0.629 176.726 176.117 -0.033 0.000 0.992 159 I CA -0.238 61.057 61.300 -0.009 0.000 1.149 159 I CB 1.872 39.874 38.000 0.003 0.000 1.315 159 I HN 0.609 nan 8.210 nan 0.000 0.446 160 D N 3.384 123.791 120.400 0.011 0.000 2.355 160 D HA -0.084 4.555 4.640 -0.002 0.000 0.218 160 D C 0.158 176.482 176.300 0.039 0.000 1.004 160 D CA 0.224 54.237 54.000 0.022 0.000 0.880 160 D CB -0.412 40.436 40.800 0.079 0.000 0.911 160 D HN 0.694 nan 8.370 nan 0.000 0.528 161 N N -0.182 118.549 118.700 0.051 0.000 2.740 161 N HA -0.209 4.530 4.740 -0.002 0.000 0.248 161 N C 0.932 176.579 175.510 0.228 0.000 1.062 161 N CA 0.709 53.836 53.050 0.128 0.000 0.704 161 N CB -1.216 37.323 38.487 0.086 0.000 0.968 161 N HN 0.463 nan 8.380 nan 0.000 0.547 162 A N -0.132 122.818 122.820 0.216 0.000 1.940 162 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 162 A C 1.904 179.679 177.584 0.317 0.000 1.176 162 A CA 1.581 53.762 52.037 0.241 0.000 0.631 162 A CB -0.494 18.595 19.000 0.148 0.000 0.814 162 A HN 0.453 nan 8.150 nan 0.000 0.446 163 F N 1.491 121.535 119.950 0.157 0.000 2.146 163 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 163 F C 2.280 178.199 175.800 0.200 0.000 1.096 163 F CA 1.949 60.050 58.000 0.169 0.000 1.275 163 F CB -0.256 38.811 39.000 0.111 0.000 1.008 163 F HN 0.498 nan 8.300 nan 0.000 0.480 164 E N -0.455 120.032 120.200 0.478 0.000 2.268 164 E HA -0.043 4.306 4.350 -0.002 0.000 0.195 164 E C 2.278 179.020 176.600 0.237 0.000 0.995 164 E CA 1.076 57.676 56.400 0.332 0.000 0.836 164 E CB -0.833 29.057 29.700 0.317 0.000 0.763 164 E HN 0.438 nan 8.360 nan 0.000 0.491 165 G N 0.970 109.936 108.800 0.277 0.000 2.403 165 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 165 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 165 G C 1.543 176.596 174.900 0.254 0.000 1.154 165 G CA 0.433 45.700 45.100 0.278 0.000 0.784 165 G HN 0.390 nan 8.290 nan 0.000 0.538 166 G N 0.099 109.063 108.800 0.273 0.000 2.459 166 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 166 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 166 G C 1.638 176.558 174.900 0.032 0.000 1.183 166 G CA 1.139 46.361 45.100 0.203 0.000 0.776 166 G HN 0.391 nan 8.290 nan 0.000 0.552 167 Y N 0.895 121.071 120.300 -0.207 0.000 2.165 167 Y HA -0.121 4.428 4.550 -0.002 0.000 0.286 167 Y C 3.012 178.836 175.900 -0.127 0.000 1.155 167 Y CA 1.934 59.906 58.100 -0.213 0.000 1.164 167 Y CB -0.140 38.188 38.460 -0.220 0.000 0.978 167 Y HN 0.145 nan 8.280 nan 0.000 0.513 168 M N -0.748 118.896 119.600 0.072 0.000 2.080 168 M HA -0.280 4.199 4.480 -0.002 0.000 0.260 168 M C 2.503 178.729 176.300 -0.123 0.000 1.068 168 M CA 1.792 57.087 55.300 -0.008 0.000 1.109 168 M CB -0.649 31.956 32.600 0.010 0.000 1.342 168 M HN 0.426 nan 8.290 nan 0.000 0.405 169 A N 0.625 123.324 122.820 -0.203 0.000 1.865 169 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 169 A C 2.310 179.768 177.584 -0.210 0.000 1.191 169 A CA 2.154 53.996 52.037 -0.325 0.000 0.623 169 A CB -1.687 16.826 19.000 -0.812 0.000 0.826 169 A HN 0.557 nan 8.150 nan 0.000 0.444 170 G N -0.520 108.141 108.800 -0.231 0.000 2.545 170 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 170 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 170 G C 1.648 176.388 174.900 -0.267 0.000 1.218 170 G CA 1.020 45.928 45.100 -0.320 0.000 0.787 170 G HN 0.422 nan 8.290 nan 0.000 0.571 171 R N -0.456 119.824 120.500 -0.366 0.000 2.159 171 R HA -0.224 4.115 4.340 -0.002 0.000 0.249 171 R C 2.182 178.424 176.300 -0.095 0.000 1.136 171 R CA 1.887 57.819 56.100 -0.280 0.000 0.951 171 R CB -1.426 28.700 30.300 -0.290 0.000 0.876 171 R HN 0.553 nan 8.270 nan 0.000 0.440 172 Y N 1.529 121.737 120.300 -0.153 0.000 2.053 172 Y HA -0.247 4.302 4.550 -0.002 0.000 0.277 172 Y C 2.491 178.371 175.900 -0.033 0.000 1.159 172 Y CA 1.973 60.023 58.100 -0.083 0.000 1.125 172 Y CB -0.655 37.753 38.460 -0.086 0.000 0.969 172 Y HN -0.024 nan 8.280 nan 0.000 0.492 173 L N -0.460 120.799 121.223 0.059 0.000 2.043 173 L HA -0.306 4.033 4.340 -0.002 0.000 0.212 173 L C 2.529 179.427 176.870 0.046 0.000 1.075 173 L CA 1.704 56.565 54.840 0.036 0.000 0.752 173 L CB -0.740 41.346 42.059 0.044 0.000 0.891 173 L HN 0.334 nan 8.230 nan 0.000 0.432 174 I N -0.116 120.431 120.570 -0.039 0.000 2.142 174 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 174 I C 2.205 178.284 176.117 -0.062 0.000 1.078 174 I CA 1.521 62.784 61.300 -0.062 0.000 1.343 174 I CB -0.150 37.770 38.000 -0.133 0.000 1.046 174 I HN 0.289 nan 8.210 nan 0.000 0.405 175 E N 0.059 120.197 120.200 -0.102 0.000 2.516 175 E HA -0.100 4.249 4.350 -0.002 0.000 0.199 175 E C 1.663 178.183 176.600 -0.134 0.000 1.069 175 E CA 0.156 56.494 56.400 -0.105 0.000 0.876 175 E CB 0.161 29.794 29.700 -0.112 0.000 0.843 175 E HN 0.274 nan 8.360 nan 0.000 0.530 176 R N -0.742 119.676 120.500 -0.136 0.000 2.334 176 R HA 0.100 4.439 4.340 -0.002 0.000 0.216 176 R C 0.919 177.168 176.300 -0.086 0.000 0.905 176 R CA 0.702 56.728 56.100 -0.123 0.000 1.064 176 R CB 1.181 31.375 30.300 -0.177 0.000 1.046 176 R HN 0.284 nan 8.270 nan 0.000 0.508 177 G N 0.655 109.428 108.800 -0.045 0.000 2.192 177 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.193 177 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.193 177 G C -0.090 174.807 174.900 -0.005 0.000 0.999 177 G CA -0.488 44.600 45.100 -0.021 0.000 0.659 177 G HN 0.351 nan 8.290 nan 0.000 0.503 178 H N 0.278 119.405 119.070 0.095 0.000 2.548 178 H HA 0.518 5.073 4.556 -0.002 0.000 0.331 178 H C 1.066 176.402 175.328 0.013 0.000 1.093 178 H CA 0.083 56.187 56.048 0.093 0.000 1.367 178 H CB 1.195 30.988 29.762 0.053 0.000 1.455 178 H HN 0.225 nan 8.280 nan 0.000 0.519 179 R N 1.321 121.898 120.500 0.129 0.000 2.582 179 R HA 0.082 4.421 4.340 -0.002 0.000 0.285 179 R C -0.341 176.029 176.300 0.117 0.000 0.940 179 R CA 0.077 56.153 56.100 -0.040 0.000 1.072 179 R CB 1.046 31.095 30.300 -0.419 0.000 1.527 179 R HN 0.623 nan 8.270 nan 0.000 0.538 180 E N 1.596 121.935 120.200 0.232 0.000 2.256 180 E HA 0.375 4.724 4.350 -0.002 0.000 0.243 180 E C -1.016 175.685 176.600 0.169 0.000 0.925 180 E CA -0.137 56.454 56.400 0.318 0.000 0.748 180 E CB 1.390 31.317 29.700 0.378 0.000 1.206 180 E HN 0.068 nan 8.360 nan 0.000 0.428 181 I N 1.254 121.948 120.570 0.206 0.000 2.603 181 I HA 0.618 4.787 4.170 -0.002 0.000 0.300 181 I C 0.554 176.762 176.117 0.151 0.000 1.017 181 I CA -0.878 60.499 61.300 0.128 0.000 1.098 181 I CB 2.167 40.324 38.000 0.263 0.000 1.279 181 I HN 0.379 nan 8.210 nan 0.000 0.437 182 G N 2.855 111.640 108.800 -0.026 0.000 2.569 182 G HA2 0.697 4.656 3.960 -0.002 0.000 0.300 182 G HA3 0.697 4.656 3.960 -0.002 0.000 0.300 182 G C -1.790 173.079 174.900 -0.052 0.000 1.269 182 G CA -0.696 44.381 45.100 -0.039 0.000 0.959 182 G HN 0.490 nan 8.290 nan 0.000 0.478 183 V N 0.417 120.285 119.914 -0.076 0.000 2.733 183 V HA 0.663 4.782 4.120 -0.002 0.000 0.306 183 V C -1.284 174.669 176.094 -0.234 0.000 1.084 183 V CA -0.892 61.268 62.300 -0.232 0.000 0.905 183 V CB 1.637 33.250 31.823 -0.349 0.000 1.010 183 V HN 0.631 nan 8.190 nan 0.000 0.424 184 I N 9.458 129.824 120.570 -0.340 0.000 2.412 184 I HA 0.427 4.596 4.170 -0.002 0.000 0.279 184 I C -2.217 173.656 176.117 -0.408 0.000 1.063 184 I CA -1.744 59.376 61.300 -0.299 0.000 1.193 184 I CB 1.732 39.576 38.000 -0.261 0.000 1.370 184 I HN 0.538 nan 8.210 nan 0.000 0.479 185 P HA 0.270 nan 4.420 nan 0.000 0.277 185 P C 0.094 177.133 177.300 -0.435 0.000 1.271 185 P CA -0.123 62.746 63.100 -0.385 0.000 0.795 185 P CB 1.045 32.603 31.700 -0.236 0.000 1.101 186 G N -0.690 107.788 108.800 -0.537 0.000 2.552 186 G HA2 0.527 4.486 3.960 -0.002 0.000 0.318 186 G HA3 0.527 4.486 3.960 -0.002 0.000 0.318 186 G C -2.680 171.966 174.900 -0.423 0.000 1.240 186 G CA -2.079 42.528 45.100 -0.822 0.000 1.002 186 G HN 0.319 nan 8.290 nan 0.000 0.493 187 P HA -0.042 nan 4.420 nan 0.000 0.255 187 P C 0.943 178.221 177.300 -0.035 0.000 1.151 187 P CA 0.301 63.338 63.100 -0.106 0.000 0.767 187 P CB 0.230 31.930 31.700 -0.000 0.000 0.736 188 L N 2.319 123.528 121.223 -0.024 0.000 2.456 188 L HA -0.145 4.194 4.340 -0.002 0.000 0.224 188 L C 1.338 178.236 176.870 0.047 0.000 1.148 188 L CA 1.346 56.192 54.840 0.011 0.000 0.825 188 L CB -0.777 41.287 42.059 0.009 0.000 0.937 188 L HN 0.311 nan 8.230 nan 0.000 0.450 189 E N -0.272 119.965 120.200 0.061 0.000 2.445 189 E HA 0.100 4.449 4.350 -0.002 0.000 0.189 189 E C 0.095 176.774 176.600 0.130 0.000 1.069 189 E CA 0.110 56.562 56.400 0.086 0.000 0.871 189 E CB 0.137 29.886 29.700 0.080 0.000 0.991 189 E HN 0.323 nan 8.360 nan 0.000 0.481 190 R N -0.169 120.413 120.500 0.136 0.000 2.832 190 R HA 0.323 4.662 4.340 -0.002 0.000 0.271 190 R C 0.721 177.112 176.300 0.152 0.000 0.996 190 R CA -0.602 55.608 56.100 0.183 0.000 0.977 190 R CB 0.770 31.208 30.300 0.230 0.000 1.168 190 R HN -0.092 nan 8.270 nan 0.000 0.482 191 N N 0.068 118.866 118.700 0.164 0.000 2.062 191 N HA -0.154 4.585 4.740 -0.002 0.000 0.191 191 N C 1.177 176.745 175.510 0.097 0.000 1.042 191 N CA 2.362 55.490 53.050 0.130 0.000 0.845 191 N CB -0.104 38.470 38.487 0.145 0.000 1.024 191 N HN 0.688 nan 8.380 nan 0.000 0.424 192 T N -3.282 111.314 114.554 0.070 0.000 2.996 192 T HA 0.036 4.385 4.350 -0.002 0.000 0.271 192 T C 1.654 176.394 174.700 0.066 0.000 1.126 192 T CA 1.032 63.121 62.100 -0.018 0.000 1.103 192 T CB -0.737 68.045 68.868 -0.144 0.000 0.870 192 T HN 0.265 nan 8.240 nan 0.000 0.528 193 G N 1.257 110.126 108.800 0.114 0.000 2.670 193 G HA2 0.374 4.333 3.960 -0.002 0.000 0.219 193 G HA3 0.374 4.333 3.960 -0.002 0.000 0.219 193 G C 1.819 176.725 174.900 0.009 0.000 1.342 193 G CA 0.341 45.456 45.100 0.025 0.000 0.902 193 G HN 0.533 nan 8.290 nan 0.000 0.553 194 A N 0.790 123.639 122.820 0.050 0.000 1.859 194 A HA 0.054 4.373 4.320 -0.002 0.000 0.217 194 A C 2.711 180.365 177.584 0.117 0.000 1.198 194 A CA 2.617 54.698 52.037 0.073 0.000 0.629 194 A CB -1.456 17.593 19.000 0.082 0.000 0.830 194 A HN 0.804 nan 8.150 nan 0.000 0.446 195 G N -0.939 107.940 108.800 0.133 0.000 2.469 195 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.220 195 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.220 195 G C 1.760 176.787 174.900 0.212 0.000 1.136 195 G CA 1.088 46.307 45.100 0.199 0.000 0.759 195 G HN 0.606 nan 8.290 nan 0.000 0.562 196 R N -0.934 119.644 120.500 0.131 0.000 2.127 196 R HA 0.162 4.501 4.340 -0.002 0.000 0.217 196 R C 2.355 178.807 176.300 0.254 0.000 1.074 196 R CA 0.418 56.621 56.100 0.171 0.000 0.991 196 R CB -0.364 29.954 30.300 0.030 0.000 0.895 196 R HN 0.335 nan 8.270 nan 0.000 0.450 197 L N 0.980 122.310 121.223 0.178 0.000 2.046 197 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 197 L C 2.161 179.190 176.870 0.266 0.000 1.077 197 L CA 1.906 56.872 54.840 0.210 0.000 0.747 197 L CB -0.701 41.421 42.059 0.105 0.000 0.896 197 L HN 0.109 nan 8.230 nan 0.000 0.432 198 A N -0.687 122.262 122.820 0.215 0.000 1.898 198 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 198 A C 2.350 179.943 177.584 0.014 0.000 1.181 198 A CA 1.345 53.516 52.037 0.224 0.000 0.620 198 A CB -1.516 17.692 19.000 0.347 0.000 0.819 198 A HN 0.512 nan 8.150 nan 0.000 0.442 199 G N -1.039 107.593 108.800 -0.279 0.000 2.446 199 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 199 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 199 G C 1.470 176.213 174.900 -0.262 0.000 1.168 199 G CA 1.258 45.777 45.100 -0.968 0.000 0.771 199 G HN 0.487 nan 8.290 nan 0.000 0.551 200 F N 0.587 120.461 119.950 -0.126 0.000 2.134 200 F HA 0.085 4.611 4.527 -0.002 0.000 0.299 200 F C 2.539 178.326 175.800 -0.021 0.000 1.097 200 F CA 1.707 59.667 58.000 -0.066 0.000 1.264 200 F CB -0.063 39.019 39.000 0.137 0.000 1.001 200 F HN 0.134 nan 8.300 nan 0.000 0.479 201 M N 0.556 120.251 119.600 0.159 0.000 2.460 201 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 201 M C 2.048 178.345 176.300 -0.006 0.000 1.071 201 M CA 1.309 56.644 55.300 0.058 0.000 1.096 201 M CB -0.368 32.338 32.600 0.176 0.000 1.408 201 M HN 0.181 nan 8.290 nan 0.000 0.463 202 K N -0.140 120.282 120.400 0.036 0.000 2.007 202 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 202 K C 1.866 178.512 176.600 0.077 0.000 1.047 202 K CA 1.567 57.934 56.287 0.133 0.000 0.937 202 K CB -0.465 32.203 32.500 0.281 0.000 0.718 202 K HN 0.184 nan 8.250 nan 0.000 0.438 203 A N 1.287 124.082 122.820 -0.043 0.000 1.958 203 A HA -0.208 4.111 4.320 -0.002 0.000 0.221 203 A C 2.175 179.585 177.584 -0.290 0.000 1.178 203 A CA 2.014 53.838 52.037 -0.355 0.000 0.642 203 A CB -0.600 17.944 19.000 -0.759 0.000 0.816 203 A HN 0.397 nan 8.150 nan 0.000 0.453 204 M N -1.159 118.243 119.600 -0.329 0.000 2.059 204 M HA -0.125 4.354 4.480 -0.002 0.000 0.259 204 M C 1.998 178.221 176.300 -0.128 0.000 1.072 204 M CA 1.949 57.089 55.300 -0.266 0.000 1.117 204 M CB -1.581 30.852 32.600 -0.277 0.000 1.320 204 M HN 0.526 nan 8.290 nan 0.000 0.408 205 E N 0.280 120.438 120.200 -0.070 0.000 2.097 205 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 205 E C 1.948 178.539 176.600 -0.015 0.000 1.000 205 E CA 1.548 57.937 56.400 -0.019 0.000 0.804 205 E CB -0.058 29.655 29.700 0.022 0.000 0.740 205 E HN 0.471 nan 8.360 nan 0.000 0.454 206 E N -1.128 119.068 120.200 -0.005 0.000 2.204 206 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 206 E C 1.302 177.885 176.600 -0.028 0.000 0.990 206 E CA 0.897 57.305 56.400 0.013 0.000 0.821 206 E CB 0.010 29.747 29.700 0.062 0.000 0.750 206 E HN 0.274 nan 8.360 nan 0.000 0.477 207 A N -0.253 122.524 122.820 -0.071 0.000 2.348 207 A HA 0.179 4.498 4.320 -0.002 0.000 0.224 207 A C 0.874 178.406 177.584 -0.087 0.000 1.227 207 A CA -0.115 51.868 52.037 -0.090 0.000 0.885 207 A CB 0.149 19.069 19.000 -0.134 0.000 0.933 207 A HN 0.233 nan 8.150 nan 0.000 0.506 208 M N -1.700 117.860 119.600 -0.066 0.000 2.872 208 M HA -0.181 4.298 4.480 -0.002 0.000 0.200 208 M C -0.689 175.568 176.300 -0.071 0.000 0.582 208 M CA 0.598 55.862 55.300 -0.059 0.000 0.706 208 M CB -1.923 30.644 32.600 -0.055 0.000 2.560 208 M HN 0.365 nan 8.290 nan 0.000 0.476 209 I N 2.100 122.621 120.570 -0.081 0.000 2.440 209 I HA 0.281 4.450 4.170 -0.002 0.000 0.294 209 I C 0.703 176.800 176.117 -0.034 0.000 0.995 209 I CA -0.187 61.072 61.300 -0.067 0.000 1.306 209 I CB 1.151 39.102 38.000 -0.082 0.000 1.407 209 I HN -0.014 nan 8.210 nan 0.000 0.501 210 K N 6.751 127.147 120.400 -0.006 0.000 2.270 210 K HA 0.566 4.885 4.320 -0.002 0.000 0.255 210 K C -0.996 175.633 176.600 0.048 0.000 0.936 210 K CA -0.745 55.547 56.287 0.010 0.000 0.809 210 K CB 1.864 34.358 32.500 -0.010 0.000 1.131 210 K HN 0.353 nan 8.250 nan 0.000 0.427 211 V N 1.076 121.038 119.914 0.081 0.000 2.357 211 V HA 0.444 4.563 4.120 -0.002 0.000 0.284 211 V C -2.498 173.638 176.094 0.070 0.000 1.018 211 V CA -1.920 60.467 62.300 0.146 0.000 0.841 211 V CB 1.038 33.027 31.823 0.277 0.000 0.991 211 V HN 0.696 nan 8.190 nan 0.000 0.437 212 P HA 0.167 nan 4.420 nan 0.000 0.266 212 P C 0.633 177.894 177.300 -0.066 0.000 1.215 212 P CA 0.164 63.160 63.100 -0.175 0.000 0.763 212 P CB 0.818 32.196 31.700 -0.537 0.000 0.806 213 E N 1.848 122.033 120.200 -0.025 0.000 2.284 213 E HA -0.237 4.112 4.350 -0.002 0.000 0.200 213 E C 1.140 177.771 176.600 0.050 0.000 1.008 213 E CA 1.722 58.138 56.400 0.027 0.000 0.829 213 E CB -0.855 28.855 29.700 0.016 0.000 0.744 213 E HN 0.388 nan 8.360 nan 0.000 0.491 214 S N -1.148 114.556 115.700 0.006 0.000 2.603 214 S HA -0.040 4.429 4.470 -0.002 0.000 0.229 214 S C 0.536 175.321 174.600 0.308 0.000 0.972 214 S CA 0.121 58.365 58.200 0.074 0.000 0.935 214 S CB -0.306 62.886 63.200 -0.014 0.000 0.769 214 S HN 0.415 nan 8.310 nan 0.000 0.536 215 W N 2.026 123.318 121.300 -0.014 0.000 3.008 215 W HA 0.526 5.185 4.660 -0.002 0.000 0.355 215 W C 0.296 176.800 176.519 -0.025 0.000 1.095 215 W CA -1.691 55.640 57.345 -0.023 0.000 1.738 215 W CB 0.125 29.573 29.460 -0.020 0.000 1.091 215 W HN 0.279 nan 8.180 nan 0.000 0.574 216 I N 0.443 121.120 120.570 0.179 0.000 2.418 216 I HA 0.631 4.800 4.170 -0.002 0.000 0.287 216 I C -1.312 174.815 176.117 0.017 0.000 1.008 216 I CA -0.753 60.589 61.300 0.070 0.000 1.104 216 I CB 1.536 39.584 38.000 0.080 0.000 1.264 216 I HN -0.332 nan 8.210 nan 0.000 0.438 217 V N 5.557 125.447 119.914 -0.041 0.000 2.525 217 V HA 0.326 4.445 4.120 -0.002 0.000 0.299 217 V C -0.023 176.009 176.094 -0.102 0.000 1.034 217 V CA -0.612 61.656 62.300 -0.054 0.000 0.863 217 V CB 1.394 33.190 31.823 -0.045 0.000 0.999 217 V HN 0.732 nan 8.190 nan 0.000 0.423 218 Q N 2.267 122.013 119.800 -0.090 0.000 2.330 218 Q HA 0.480 4.819 4.340 -0.002 0.000 0.279 218 Q C 0.400 176.316 176.000 -0.141 0.000 1.024 218 Q CA 0.843 56.571 55.803 -0.124 0.000 0.900 218 Q CB 1.483 30.169 28.738 -0.087 0.000 1.221 218 Q HN 1.037 nan 8.270 nan 0.000 0.396 219 G N 1.199 109.871 108.800 -0.213 0.000 3.016 219 G HA2 0.488 4.447 3.960 -0.002 0.000 0.270 219 G HA3 0.488 4.447 3.960 -0.002 0.000 0.270 219 G C -0.732 174.012 174.900 -0.260 0.000 1.352 219 G CA -0.326 44.641 45.100 -0.222 0.000 1.060 219 G HN 0.681 nan 8.290 nan 0.000 0.538 220 D N -3.135 117.125 120.400 -0.233 0.000 2.602 220 D HA 0.158 4.797 4.640 -0.002 0.000 0.265 220 D C 0.480 176.753 176.300 -0.045 0.000 1.454 220 D CA -0.585 53.323 54.000 -0.153 0.000 0.795 220 D CB -0.199 40.588 40.800 -0.022 0.000 1.140 220 D HN 0.245 nan 8.370 nan 0.000 0.486 221 F N -0.111 119.790 119.950 -0.082 0.000 2.619 221 F HA -0.225 4.301 4.527 -0.002 0.000 0.425 221 F C 0.334 176.092 175.800 -0.069 0.000 0.575 221 F CA 0.600 58.532 58.000 -0.113 0.000 1.289 221 F CB -1.192 37.703 39.000 -0.174 0.000 1.859 221 F HN 0.041 nan 8.300 nan 0.000 0.280 222 E N 2.089 122.356 120.200 0.113 0.000 2.249 222 E HA 0.214 4.563 4.350 -0.002 0.000 0.280 222 E C -1.519 175.113 176.600 0.053 0.000 1.016 222 E CA -1.398 55.053 56.400 0.086 0.000 0.830 222 E CB 1.066 30.819 29.700 0.087 0.000 1.081 222 E HN -0.096 nan 8.360 nan 0.000 0.395 223 P HA -0.255 nan 4.420 nan 0.000 0.218 223 P C 1.211 178.544 177.300 0.054 0.000 1.154 223 P CA 1.472 64.597 63.100 0.042 0.000 0.872 223 P CB 0.382 32.095 31.700 0.022 0.000 0.790 224 E N 0.455 120.676 120.200 0.035 0.000 2.160 224 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 224 E C 2.094 178.738 176.600 0.073 0.000 0.991 224 E CA 1.792 58.217 56.400 0.041 0.000 0.810 224 E CB -0.709 28.991 29.700 -0.001 0.000 0.742 224 E HN 0.285 nan 8.360 nan 0.000 0.466 225 S N -0.908 114.813 115.700 0.035 0.000 2.382 225 S HA -0.089 4.380 4.470 -0.002 0.000 0.228 225 S C 2.183 176.781 174.600 -0.004 0.000 1.027 225 S CA 1.101 59.305 58.200 0.006 0.000 0.991 225 S CB -0.777 62.404 63.200 -0.032 0.000 0.823 225 S HN 0.370 nan 8.310 nan 0.000 0.469 226 G N -0.467 108.335 108.800 0.003 0.000 2.430 226 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.216 226 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.216 226 G C 1.180 176.077 174.900 -0.006 0.000 1.146 226 G CA 0.607 45.692 45.100 -0.025 0.000 0.793 226 G HN 0.555 nan 8.290 nan 0.000 0.537 227 Y N 1.675 121.944 120.300 -0.051 0.000 2.049 227 Y HA -0.212 4.337 4.550 -0.002 0.000 0.277 227 Y C 3.099 178.974 175.900 -0.043 0.000 1.143 227 Y CA 2.228 60.301 58.100 -0.045 0.000 1.115 227 Y CB -0.141 38.297 38.460 -0.037 0.000 0.975 227 Y HN 0.082 nan 8.280 nan 0.000 0.487 228 R N 0.359 120.952 120.500 0.156 0.000 2.091 228 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 228 R C 2.515 178.794 176.300 -0.036 0.000 1.136 228 R CA 1.433 57.570 56.100 0.062 0.000 0.959 228 R CB -1.103 29.241 30.300 0.074 0.000 0.856 228 R HN 0.510 nan 8.270 nan 0.000 0.437 229 A N 0.730 123.520 122.820 -0.049 0.000 1.842 229 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 229 A C 2.085 179.602 177.584 -0.112 0.000 1.206 229 A CA 1.833 53.823 52.037 -0.079 0.000 0.630 229 A CB -0.622 18.319 19.000 -0.099 0.000 0.839 229 A HN 0.172 nan 8.150 nan 0.000 0.447 230 M N -0.531 118.980 119.600 -0.149 0.000 2.113 230 M HA -0.276 4.203 4.480 -0.002 0.000 0.255 230 M C 2.204 178.398 176.300 -0.177 0.000 1.073 230 M CA 2.293 57.486 55.300 -0.179 0.000 1.091 230 M CB -1.463 31.004 32.600 -0.221 0.000 1.309 230 M HN 0.693 nan 8.290 nan 0.000 0.407 231 Q N -0.473 119.203 119.800 -0.207 0.000 1.967 231 Q HA -0.266 4.073 4.340 -0.002 0.000 0.210 231 Q C 2.104 178.051 176.000 -0.089 0.000 1.005 231 Q CA 2.426 58.129 55.803 -0.167 0.000 0.862 231 Q CB -0.292 28.352 28.738 -0.156 0.000 0.939 231 Q HN 0.566 nan 8.270 nan 0.000 0.417 232 Q N -0.297 119.468 119.800 -0.059 0.000 2.217 232 Q HA -0.214 4.125 4.340 -0.002 0.000 0.209 232 Q C 2.101 178.093 176.000 -0.014 0.000 0.988 232 Q CA 1.648 57.439 55.803 -0.019 0.000 0.878 232 Q CB -0.158 28.575 28.738 -0.009 0.000 0.909 232 Q HN 0.545 nan 8.270 nan 0.000 0.424 233 I N 0.193 120.726 120.570 -0.062 0.000 2.141 233 I HA -0.279 3.890 4.170 -0.002 0.000 0.236 233 I C 2.169 178.236 176.117 -0.083 0.000 1.071 233 I CA 0.961 62.208 61.300 -0.089 0.000 1.345 233 I CB -0.464 37.409 38.000 -0.211 0.000 1.066 233 I HN 0.192 nan 8.210 nan 0.000 0.406 234 L N 0.067 121.223 121.223 -0.111 0.000 2.353 234 L HA -0.133 4.206 4.340 -0.002 0.000 0.220 234 L C 1.941 178.795 176.870 -0.026 0.000 1.133 234 L CA 0.736 55.526 54.840 -0.082 0.000 0.798 234 L CB -0.622 41.379 42.059 -0.096 0.000 0.922 234 L HN 0.166 nan 8.230 nan 0.000 0.445 235 S N -0.102 115.588 115.700 -0.017 0.000 2.859 235 S HA 0.032 4.501 4.470 -0.002 0.000 0.245 235 S C 0.359 174.985 174.600 0.042 0.000 1.008 235 S CA -0.058 58.146 58.200 0.008 0.000 1.089 235 S CB -0.414 62.786 63.200 0.001 0.000 0.798 235 S HN 0.491 nan 8.310 nan 0.000 0.477 236 Q N -0.218 119.624 119.800 0.069 0.000 2.456 236 Q HA 0.478 4.817 4.340 -0.002 0.000 0.283 236 Q C -2.261 173.824 176.000 0.142 0.000 1.084 236 Q CA -1.833 54.037 55.803 0.113 0.000 0.801 236 Q CB 1.327 30.155 28.738 0.149 0.000 1.434 236 Q HN -0.060 nan 8.270 nan 0.000 0.419 237 P HA -0.282 nan 4.420 nan 0.000 0.218 237 P C -0.287 177.151 177.300 0.231 0.000 1.165 237 P CA 1.654 64.842 63.100 0.146 0.000 0.922 237 P CB -0.068 31.706 31.700 0.124 0.000 0.794 238 H N 0.276 119.443 119.070 0.162 0.000 2.551 238 H HA 0.412 4.967 4.556 -0.002 0.000 0.321 238 H C 0.212 175.840 175.328 0.500 0.000 1.028 238 H CA -1.056 55.140 56.048 0.246 0.000 1.215 238 H CB 0.842 30.698 29.762 0.156 0.000 1.414 238 H HN 0.066 nan 8.280 nan 0.000 0.480 239 R N 4.043 124.732 120.500 0.315 0.000 2.854 239 R HA 0.561 4.900 4.340 -0.002 0.000 0.271 239 R C -3.109 173.002 176.300 -0.315 0.000 0.996 239 R CA -2.286 53.838 56.100 0.040 0.000 0.961 239 R CB 1.172 31.421 30.300 -0.085 0.000 1.182 239 R HN 0.336 nan 8.270 nan 0.000 0.479 240 P HA 0.076 nan 4.420 nan 0.000 0.274 240 P C 0.232 177.335 177.300 -0.328 0.000 1.256 240 P CA -0.428 62.091 63.100 -0.969 0.000 0.795 240 P CB 0.732 31.670 31.700 -1.270 0.000 1.038 241 T N -3.491 111.011 114.554 -0.086 0.000 3.040 241 T HA 0.556 4.905 4.350 -0.002 0.000 0.250 241 T C 0.429 175.131 174.700 0.003 0.000 1.058 241 T CA 0.126 62.264 62.100 0.063 0.000 0.988 241 T CB -0.157 68.878 68.868 0.279 0.000 0.993 241 T HN 0.591 nan 8.240 nan 0.000 0.519 242 A N 0.176 122.926 122.820 -0.117 0.000 2.604 242 A HA 0.714 5.033 4.320 -0.002 0.000 0.295 242 A C -1.576 175.909 177.584 -0.165 0.000 1.067 242 A CA -0.706 51.199 52.037 -0.220 0.000 0.683 242 A CB 1.817 20.483 19.000 -0.556 0.000 1.281 242 A HN 0.245 nan 8.150 nan 0.000 0.407 243 V N 1.509 121.348 119.914 -0.125 0.000 2.638 243 V HA 0.573 4.692 4.120 -0.002 0.000 0.306 243 V C -1.422 174.698 176.094 0.044 0.000 1.052 243 V CA -0.401 61.856 62.300 -0.071 0.000 0.885 243 V CB 1.800 33.547 31.823 -0.126 0.000 0.999 243 V HN 0.884 nan 8.190 nan 0.000 0.424 244 F N 5.478 125.310 119.950 -0.196 0.000 2.361 244 F HA 0.580 5.106 4.527 -0.002 0.000 0.364 244 F C -0.140 175.508 175.800 -0.253 0.000 1.117 244 F CA -1.389 56.464 58.000 -0.244 0.000 1.071 244 F CB 0.819 39.490 39.000 -0.548 0.000 1.188 244 F HN 0.542 nan 8.300 nan 0.000 0.464 245 C N 6.372 125.456 119.300 -0.360 0.000 2.273 245 C HA 0.517 4.976 4.460 -0.002 0.000 0.328 245 C C 1.778 176.373 174.990 -0.658 0.000 1.275 245 C CA 0.145 58.873 59.018 -0.484 0.000 1.704 245 C CB -0.190 27.449 27.740 -0.168 0.000 2.326 245 C HN 1.078 nan 8.230 nan 0.000 0.517 246 G N 3.961 112.298 108.800 -0.771 0.000 2.532 246 G HA2 0.254 4.213 3.960 -0.002 0.000 0.222 246 G HA3 0.254 4.213 3.960 -0.002 0.000 0.222 246 G C 0.679 175.491 174.900 -0.147 0.000 1.102 246 G CA 1.015 45.779 45.100 -0.560 0.000 0.742 246 G HN 1.230 nan 8.290 nan 0.000 0.577 247 G N -1.545 107.238 108.800 -0.029 0.000 2.733 247 G HA2 0.439 4.398 3.960 -0.002 0.000 0.297 247 G HA3 0.439 4.398 3.960 -0.002 0.000 0.297 247 G C -0.275 174.700 174.900 0.125 0.000 1.422 247 G CA -0.173 45.005 45.100 0.131 0.000 0.942 247 G HN -0.116 nan 8.290 nan 0.000 0.510 248 D N 0.784 121.269 120.400 0.142 0.000 2.123 248 D HA -0.127 4.512 4.640 -0.002 0.000 0.196 248 D C 2.574 179.060 176.300 0.311 0.000 0.992 248 D CA 0.677 54.786 54.000 0.182 0.000 0.833 248 D CB 0.220 41.059 40.800 0.064 0.000 0.954 248 D HN 0.305 nan 8.370 nan 0.000 0.455 249 I N 0.636 121.345 120.570 0.233 0.000 2.208 249 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 249 I C 2.396 178.590 176.117 0.129 0.000 1.097 249 I CA 1.040 62.464 61.300 0.206 0.000 1.363 249 I CB -0.766 37.314 38.000 0.133 0.000 1.051 249 I HN 0.122 nan 8.210 nan 0.000 0.413 250 M N 0.205 119.866 119.600 0.102 0.000 2.159 250 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 250 M C 2.526 178.848 176.300 0.037 0.000 1.063 250 M CA 1.784 57.108 55.300 0.039 0.000 1.110 250 M CB -0.497 32.085 32.600 -0.029 0.000 1.374 250 M HN 0.248 nan 8.290 nan 0.000 0.411 251 A N 1.119 123.990 122.820 0.084 0.000 1.873 251 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 251 A C 2.193 179.828 177.584 0.084 0.000 1.193 251 A CA 2.358 54.455 52.037 0.100 0.000 0.629 251 A CB -0.881 18.234 19.000 0.191 0.000 0.826 251 A HN 0.650 nan 8.150 nan 0.000 0.447 252 M N -0.027 119.634 119.600 0.102 0.000 2.195 252 M HA -0.068 4.411 4.480 -0.002 0.000 0.260 252 M C 1.789 178.025 176.300 -0.106 0.000 1.066 252 M CA 2.423 57.595 55.300 -0.213 0.000 1.089 252 M CB -0.579 31.675 32.600 -0.577 0.000 1.377 252 M HN 0.218 nan 8.290 nan 0.000 0.411 253 G N -0.700 108.092 108.800 -0.012 0.000 2.426 253 G HA2 0.115 4.074 3.960 -0.002 0.000 0.214 253 G HA3 0.115 4.074 3.960 -0.002 0.000 0.214 253 G C 1.579 176.500 174.900 0.034 0.000 1.156 253 G CA 0.556 45.688 45.100 0.053 0.000 0.802 253 G HN 0.663 nan 8.290 nan 0.000 0.534 254 A N 0.634 123.441 122.820 -0.022 0.000 1.940 254 A HA 0.035 4.354 4.320 -0.002 0.000 0.219 254 A C 2.327 179.861 177.584 -0.083 0.000 1.176 254 A CA 1.322 53.310 52.037 -0.081 0.000 0.631 254 A CB -0.417 18.539 19.000 -0.073 0.000 0.814 254 A HN 0.290 nan 8.150 nan 0.000 0.446 255 L N -0.222 120.977 121.223 -0.040 0.000 1.956 255 L HA -0.231 4.108 4.340 -0.002 0.000 0.216 255 L C 2.909 179.756 176.870 -0.038 0.000 1.073 255 L CA 1.950 56.770 54.840 -0.033 0.000 0.762 255 L CB -1.497 40.545 42.059 -0.027 0.000 0.889 255 L HN 0.662 nan 8.230 nan 0.000 0.433 256 C N -0.497 118.796 119.300 -0.012 0.000 2.376 256 C HA -0.271 4.188 4.460 -0.002 0.000 0.275 256 C C 3.009 178.018 174.990 0.031 0.000 1.200 256 C CA 1.254 60.300 59.018 0.047 0.000 1.756 256 C CB -1.349 26.457 27.740 0.110 0.000 2.050 256 C HN 0.603 nan 8.230 nan 0.000 0.460 257 A N 0.721 123.464 122.820 -0.128 0.000 1.917 257 A HA 0.022 4.341 4.320 -0.002 0.000 0.219 257 A C 2.578 180.018 177.584 -0.240 0.000 1.182 257 A CA 2.932 54.677 52.037 -0.487 0.000 0.633 257 A CB -1.361 16.983 19.000 -1.094 0.000 0.819 257 A HN 1.114 nan 8.150 nan 0.000 0.448 258 A N -0.020 122.700 122.820 -0.168 0.000 1.883 258 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 258 A C 1.844 179.388 177.584 -0.065 0.000 1.186 258 A CA 2.260 54.232 52.037 -0.108 0.000 0.624 258 A CB -0.908 18.042 19.000 -0.082 0.000 0.822 258 A HN 0.635 nan 8.150 nan 0.000 0.444 259 D N -0.438 119.936 120.400 -0.043 0.000 2.123 259 D HA -0.188 4.451 4.640 -0.002 0.000 0.196 259 D C 1.750 178.046 176.300 -0.006 0.000 0.992 259 D CA 1.703 55.694 54.000 -0.014 0.000 0.833 259 D CB -0.199 40.602 40.800 0.000 0.000 0.954 259 D HN 0.648 nan 8.370 nan 0.000 0.455 260 E N -0.737 119.461 120.200 -0.004 0.000 2.409 260 E HA -0.070 4.279 4.350 -0.002 0.000 0.198 260 E C 1.121 177.720 176.600 -0.002 0.000 1.024 260 E CA 0.515 56.927 56.400 0.020 0.000 0.861 260 E CB -0.032 29.722 29.700 0.089 0.000 0.788 260 E HN 0.570 nan 8.360 nan 0.000 0.521 261 M N -0.673 118.907 119.600 -0.032 0.000 2.549 261 M HA 0.289 4.768 4.480 -0.002 0.000 0.273 261 M C 0.897 177.187 176.300 -0.017 0.000 1.213 261 M CA 0.271 55.555 55.300 -0.027 0.000 0.976 261 M CB 0.494 33.065 32.600 -0.047 0.000 1.457 261 M HN 0.129 nan 8.290 nan 0.000 0.485 262 G N 1.709 110.502 108.800 -0.011 0.000 2.168 262 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.257 262 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.257 262 G C -0.224 174.671 174.900 -0.008 0.000 0.997 262 G CA -0.098 44.999 45.100 -0.005 0.000 0.708 262 G HN 0.385 nan 8.290 nan 0.000 0.520 263 L N 0.160 121.372 121.223 -0.018 0.000 2.350 263 L HA 0.641 4.980 4.340 -0.002 0.000 0.275 263 L C 0.734 177.597 176.870 -0.013 0.000 1.099 263 L CA -1.043 53.786 54.840 -0.019 0.000 0.808 263 L CB 1.302 43.340 42.059 -0.035 0.000 1.149 263 L HN 0.093 nan 8.230 nan 0.000 0.442 264 R N 2.096 122.594 120.500 -0.005 0.000 2.312 264 R HA 0.594 4.933 4.340 -0.002 0.000 0.311 264 R C -1.341 174.962 176.300 0.005 0.000 1.004 264 R CA -0.556 55.546 56.100 0.003 0.000 0.902 264 R CB 1.327 31.633 30.300 0.009 0.000 1.073 264 R HN 0.338 nan 8.270 nan 0.000 0.457 265 V N 6.606 126.525 119.914 0.009 0.000 2.487 265 V HA 0.355 4.474 4.120 -0.002 0.000 0.298 265 V C -1.590 174.520 176.094 0.028 0.000 1.028 265 V CA -1.292 61.017 62.300 0.014 0.000 0.860 265 V CB 2.157 33.986 31.823 0.010 0.000 0.991 265 V HN 0.670 nan 8.190 nan 0.000 0.427 266 P HA 0.083 nan 4.420 nan 0.000 0.261 266 P C 0.686 178.012 177.300 0.042 0.000 1.268 266 P CA 0.096 63.220 63.100 0.039 0.000 0.833 266 P CB 0.642 32.376 31.700 0.057 0.000 1.231 267 Q N 0.254 120.074 119.800 0.034 0.000 2.181 267 Q HA -0.150 4.189 4.340 -0.002 0.000 0.205 267 Q C 1.486 177.504 176.000 0.030 0.000 0.980 267 Q CA 1.735 57.557 55.803 0.033 0.000 0.862 267 Q CB -0.666 28.086 28.738 0.024 0.000 0.905 267 Q HN 0.295 nan 8.270 nan 0.000 0.429 268 D N -1.115 119.298 120.400 0.021 0.000 2.379 268 D HA 0.100 4.739 4.640 -0.002 0.000 0.218 268 D C -0.162 176.146 176.300 0.012 0.000 1.006 268 D CA 0.510 54.520 54.000 0.015 0.000 0.893 268 D CB 0.994 41.796 40.800 0.002 0.000 1.019 268 D HN 0.065 nan 8.370 nan 0.000 0.503 269 V N -0.662 119.254 119.914 0.003 0.000 2.932 269 V HA 0.496 4.615 4.120 -0.002 0.000 0.307 269 V C -0.224 175.862 176.094 -0.014 0.000 1.147 269 V CA -1.012 61.276 62.300 -0.020 0.000 0.951 269 V CB 2.132 33.917 31.823 -0.063 0.000 1.031 269 V HN -0.247 nan 8.190 nan 0.000 0.426 270 S N 2.449 118.124 115.700 -0.040 0.000 2.565 270 S HA 0.875 5.344 4.470 -0.002 0.000 0.290 270 S C -0.878 173.687 174.600 -0.058 0.000 1.150 270 S CA -0.419 57.752 58.200 -0.049 0.000 1.058 270 S CB 1.328 64.438 63.200 -0.150 0.000 1.032 270 S HN 0.673 nan 8.310 nan 0.000 0.510 271 L N 3.829 125.047 121.223 -0.008 0.000 2.431 271 L HA 0.683 5.022 4.340 -0.002 0.000 0.266 271 L C -1.222 175.679 176.870 0.051 0.000 0.978 271 L CA -0.391 54.456 54.840 0.011 0.000 0.822 271 L CB 1.676 43.748 42.059 0.022 0.000 1.310 271 L HN 0.712 nan 8.230 nan 0.000 0.409 272 I N 3.563 124.190 120.570 0.095 0.000 2.466 272 I HA 0.724 4.893 4.170 -0.002 0.000 0.289 272 I C 0.194 176.448 176.117 0.229 0.000 1.026 272 I CA -0.214 61.158 61.300 0.121 0.000 1.078 272 I CB 1.710 39.767 38.000 0.095 0.000 1.249 272 I HN 0.715 nan 8.210 nan 0.000 0.429 273 G N 5.324 114.221 108.800 0.161 0.000 2.773 273 G HA2 0.385 4.344 3.960 -0.002 0.000 0.186 273 G HA3 0.385 4.344 3.960 -0.002 0.000 0.186 273 G C -1.835 173.259 174.900 0.324 0.000 1.411 273 G CA -0.110 45.109 45.100 0.198 0.000 1.054 273 G HN 0.547 nan 8.290 nan 0.000 0.579 274 Y N -0.865 119.497 120.300 0.104 0.000 2.273 274 Y HA 0.394 4.943 4.550 -0.002 0.000 0.316 274 Y C -0.687 175.235 175.900 0.036 0.000 1.294 274 Y CA -0.774 57.394 58.100 0.113 0.000 1.198 274 Y CB 1.298 39.874 38.460 0.194 0.000 1.299 274 Y HN 0.615 nan 8.280 nan 0.000 0.413 275 D N 1.833 122.464 120.400 0.384 0.000 2.663 275 D HA -0.139 4.500 4.640 -0.002 0.000 0.229 275 D C -0.467 175.861 176.300 0.048 0.000 0.497 275 D CA 1.024 55.179 54.000 0.260 0.000 0.890 275 D CB -0.780 40.131 40.800 0.186 0.000 1.523 275 D HN 0.478 nan 8.370 nan 0.000 0.688 276 N N 0.772 119.470 118.700 -0.002 0.000 2.681 276 N HA -0.155 4.584 4.740 -0.002 0.000 0.259 276 N C -0.980 174.509 175.510 -0.034 0.000 1.066 276 N CA 0.672 53.700 53.050 -0.036 0.000 0.717 276 N CB -1.139 37.392 38.487 0.074 0.000 0.885 276 N HN 0.217 nan 8.380 nan 0.000 0.547 277 V N 2.367 122.244 119.914 -0.062 0.000 2.843 277 V HA 0.086 4.205 4.120 -0.002 0.000 0.305 277 V C 2.169 178.237 176.094 -0.044 0.000 1.065 277 V CA -0.005 62.277 62.300 -0.030 0.000 1.116 277 V CB 1.076 32.903 31.823 0.007 0.000 0.968 277 V HN 0.534 nan 8.190 nan 0.000 0.487 278 R N 3.002 123.503 120.500 0.002 0.000 2.228 278 R HA -0.216 4.123 4.340 -0.002 0.000 0.264 278 R C 1.013 177.342 176.300 0.047 0.000 1.179 278 R CA 2.273 58.389 56.100 0.027 0.000 0.998 278 R CB -0.181 30.146 30.300 0.044 0.000 0.885 278 R HN 0.956 nan 8.270 nan 0.000 0.466 279 N N -2.029 116.703 118.700 0.054 0.000 2.497 279 N HA 0.162 4.901 4.740 -0.002 0.000 0.284 279 N C 0.448 175.951 175.510 -0.012 0.000 1.459 279 N CA 0.179 53.313 53.050 0.141 0.000 0.899 279 N CB 1.130 39.794 38.487 0.295 0.000 1.316 279 N HN -0.018 nan 8.380 nan 0.000 0.500 280 A N 1.266 123.826 122.820 -0.434 0.000 2.066 280 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 280 A C 2.206 179.457 177.584 -0.554 0.000 1.157 280 A CA 0.448 51.790 52.037 -1.158 0.000 0.670 280 A CB -0.398 18.039 19.000 -0.938 0.000 0.804 280 A HN 0.316 nan 8.150 nan 0.000 0.453 281 R N -1.149 119.129 120.500 -0.371 0.000 2.237 281 R HA -0.099 4.240 4.340 -0.002 0.000 0.219 281 R C -0.003 176.047 176.300 -0.417 0.000 1.080 281 R CA 1.031 56.879 56.100 -0.421 0.000 0.995 281 R CB -0.221 29.718 30.300 -0.602 0.000 0.875 281 R HN 0.587 nan 8.270 nan 0.000 0.462 282 Y N -1.008 119.352 120.300 0.100 0.000 2.607 282 Y HA 0.221 4.770 4.550 -0.002 0.000 0.266 282 Y C 0.102 176.186 175.900 0.307 0.000 1.178 282 Y CA -0.850 57.349 58.100 0.165 0.000 1.226 282 Y CB 0.032 38.570 38.460 0.130 0.000 1.144 282 Y HN -0.196 nan 8.280 nan 0.000 0.528 283 F N 0.294 120.302 119.950 0.097 0.000 2.426 283 F HA 0.330 4.856 4.527 -0.002 0.000 0.309 283 F C 0.975 176.812 175.800 0.061 0.000 1.246 283 F CA -0.484 57.557 58.000 0.070 0.000 1.229 283 F CB 0.401 39.424 39.000 0.038 0.000 1.255 283 F HN -0.319 nan 8.300 nan 0.000 0.558 284 T N 2.906 117.582 114.554 0.204 0.000 2.881 284 T HA 0.381 4.730 4.350 -0.002 0.000 0.290 284 T C -2.560 172.204 174.700 0.108 0.000 1.000 284 T CA -1.309 60.871 62.100 0.133 0.000 0.978 284 T CB 1.622 70.532 68.868 0.070 0.000 0.997 284 T HN 0.173 nan 8.240 nan 0.000 0.443 285 P HA 0.094 nan 4.420 nan 0.000 0.263 285 P C -0.499 176.865 177.300 0.108 0.000 1.162 285 P CA -0.251 62.899 63.100 0.083 0.000 0.758 285 P CB 0.132 31.870 31.700 0.064 0.000 0.773 286 A N 3.607 126.469 122.820 0.070 0.000 2.561 286 A HA 0.046 4.365 4.320 -0.002 0.000 0.251 286 A C 0.247 177.841 177.584 0.016 0.000 1.062 286 A CA -0.142 51.912 52.037 0.029 0.000 0.761 286 A CB -0.650 18.328 19.000 -0.037 0.000 0.986 286 A HN 0.597 nan 8.150 nan 0.000 0.510 287 L N 3.445 124.665 121.223 -0.006 0.000 2.410 287 L HA 0.265 4.604 4.340 -0.002 0.000 0.273 287 L C 0.643 177.463 176.870 -0.083 0.000 1.144 287 L CA 0.981 55.804 54.840 -0.029 0.000 0.863 287 L CB 0.696 42.698 42.059 -0.094 0.000 1.140 287 L HN 0.663 nan 8.230 nan 0.000 0.463 288 T N 4.386 118.909 114.554 -0.051 0.000 2.743 288 T HA 0.481 4.830 4.350 -0.002 0.000 0.293 288 T C -0.069 174.567 174.700 -0.108 0.000 0.945 288 T CA -0.050 61.991 62.100 -0.097 0.000 1.030 288 T CB 0.526 69.346 68.868 -0.079 0.000 0.912 288 T HN 0.806 nan 8.240 nan 0.000 0.483 289 T N 2.818 117.282 114.554 -0.150 0.000 2.762 289 T HA 0.544 4.892 4.350 -0.002 0.000 0.301 289 T C -1.290 173.285 174.700 -0.208 0.000 1.299 289 T CA -0.737 61.280 62.100 -0.137 0.000 1.005 289 T CB 0.795 69.609 68.868 -0.090 0.000 1.377 289 T HN 0.239 nan 8.240 nan 0.000 0.504 290 I N 3.642 124.026 120.570 -0.310 0.000 2.395 290 I HA 0.280 4.449 4.170 -0.002 0.000 0.289 290 I C 0.564 176.509 176.117 -0.287 0.000 1.023 290 I CA -0.470 60.564 61.300 -0.443 0.000 1.350 290 I CB 0.729 38.130 38.000 -0.997 0.000 1.409 290 I HN 0.639 nan 8.210 nan 0.000 0.507 291 H N 6.881 125.827 119.070 -0.208 0.000 2.527 291 H HA 0.290 4.845 4.556 -0.002 0.000 0.321 291 H C -0.825 174.500 175.328 -0.005 0.000 1.087 291 H CA -0.549 55.448 56.048 -0.085 0.000 1.337 291 H CB 1.301 31.021 29.762 -0.071 0.000 1.440 291 H HN 0.600 nan 8.280 nan 0.000 0.490 292 Q N 6.674 126.112 119.800 -0.603 0.000 2.307 292 Q HA 0.344 4.683 4.340 -0.002 0.000 0.262 292 Q C -2.602 173.005 176.000 -0.655 0.000 0.961 292 Q CA -2.096 53.516 55.803 -0.318 0.000 0.882 292 Q CB 1.515 30.276 28.738 0.038 0.000 1.264 292 Q HN 0.432 nan 8.270 nan 0.000 0.446 293 P HA -0.013 nan 4.420 nan 0.000 0.267 293 P C -0.701 176.573 177.300 -0.044 0.000 1.328 293 P CA 0.266 63.410 63.100 0.073 0.000 0.990 293 P CB 0.256 32.038 31.700 0.136 0.000 1.168 294 K N 1.969 122.314 120.400 -0.091 0.000 2.323 294 K HA 0.001 4.320 4.320 -0.002 0.000 0.197 294 K C 0.268 176.821 176.600 -0.079 0.000 1.043 294 K CA 0.737 56.950 56.287 -0.123 0.000 0.997 294 K CB -0.163 32.191 32.500 -0.244 0.000 0.807 294 K HN 0.089 nan 8.250 nan 0.000 0.497 295 D N 2.192 122.574 120.400 -0.031 0.000 2.117 295 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 295 D C 1.845 178.131 176.300 -0.023 0.000 0.982 295 D CA 1.791 55.773 54.000 -0.030 0.000 0.828 295 D CB 0.042 40.837 40.800 -0.009 0.000 0.967 295 D HN 0.276 nan 8.370 nan 0.000 0.464 296 S N 0.150 115.850 115.700 0.000 0.000 2.428 296 S HA -0.051 4.418 4.470 -0.002 0.000 0.230 296 S C 1.979 176.575 174.600 -0.006 0.000 1.014 296 S CA 0.199 58.403 58.200 0.007 0.000 0.957 296 S CB -0.334 62.885 63.200 0.031 0.000 0.784 296 S HN 0.221 nan 8.310 nan 0.000 0.499 297 L N 1.517 122.727 121.223 -0.022 0.000 2.093 297 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 297 L C 2.455 179.301 176.870 -0.040 0.000 1.085 297 L CA 1.270 56.090 54.840 -0.034 0.000 0.755 297 L CB -0.835 41.193 42.059 -0.052 0.000 0.904 297 L HN 0.472 nan 8.230 nan 0.000 0.435 298 G N -0.258 108.512 108.800 -0.050 0.000 2.404 298 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.214 298 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.214 298 G C 1.323 176.214 174.900 -0.015 0.000 1.189 298 G CA 0.678 45.749 45.100 -0.048 0.000 0.789 298 G HN 0.610 nan 8.290 nan 0.000 0.533 299 E N -0.082 120.106 120.200 -0.020 0.000 2.110 299 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 299 E C 2.186 178.820 176.600 0.055 0.000 0.988 299 E CA 1.633 58.038 56.400 0.008 0.000 0.804 299 E CB -0.668 29.028 29.700 -0.007 0.000 0.745 299 E HN 0.259 nan 8.360 nan 0.000 0.458 300 T N 0.523 115.091 114.554 0.024 0.000 2.777 300 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 300 T C 1.901 176.610 174.700 0.016 0.000 1.040 300 T CA 1.357 63.468 62.100 0.019 0.000 1.141 300 T CB -0.304 68.565 68.868 0.001 0.000 0.868 300 T HN 0.433 nan 8.240 nan 0.000 0.444 301 A N 0.957 123.784 122.820 0.012 0.000 1.877 301 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 301 A C 1.988 179.587 177.584 0.024 0.000 1.186 301 A CA 1.393 53.425 52.037 -0.009 0.000 0.620 301 A CB -1.028 17.958 19.000 -0.025 0.000 0.822 301 A HN 0.478 nan 8.150 nan 0.000 0.443 302 F N 1.623 121.510 119.950 -0.105 0.000 2.126 302 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 302 F C 2.082 177.804 175.800 -0.129 0.000 1.096 302 F CA 1.979 59.903 58.000 -0.128 0.000 1.255 302 F CB -0.275 38.655 39.000 -0.116 0.000 0.997 302 F HN 0.232 nan 8.300 nan 0.000 0.479 303 N N 0.306 119.048 118.700 0.071 0.000 2.084 303 N HA -0.208 4.531 4.740 -0.002 0.000 0.190 303 N C 1.949 177.390 175.510 -0.114 0.000 1.030 303 N CA 2.067 55.097 53.050 -0.033 0.000 0.849 303 N CB -0.614 37.894 38.487 0.035 0.000 1.012 303 N HN 0.362 nan 8.380 nan 0.000 0.423 304 M N -0.076 119.469 119.600 -0.091 0.000 2.159 304 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 304 M C 1.987 178.196 176.300 -0.151 0.000 1.063 304 M CA 1.022 56.262 55.300 -0.101 0.000 1.110 304 M CB -0.279 32.271 32.600 -0.084 0.000 1.374 304 M HN 0.056 nan 8.290 nan 0.000 0.411 305 L N 0.441 121.536 121.223 -0.213 0.000 2.027 305 L HA -0.144 4.195 4.340 -0.002 0.000 0.206 305 L C 2.201 178.872 176.870 -0.332 0.000 1.074 305 L CA 1.554 56.233 54.840 -0.270 0.000 0.745 305 L CB -0.643 41.221 42.059 -0.325 0.000 0.898 305 L HN 0.149 nan 8.230 nan 0.000 0.433 306 L N -0.245 120.697 121.223 -0.468 0.000 2.012 306 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 306 L C 2.261 178.995 176.870 -0.227 0.000 1.073 306 L CA 2.097 56.674 54.840 -0.437 0.000 0.748 306 L CB -0.988 40.794 42.059 -0.462 0.000 0.891 306 L HN 0.454 nan 8.230 nan 0.000 0.431 307 D N -0.659 119.638 120.400 -0.172 0.000 2.156 307 D HA -0.256 4.383 4.640 -0.002 0.000 0.190 307 D C 2.339 178.585 176.300 -0.090 0.000 0.998 307 D CA 1.752 55.690 54.000 -0.104 0.000 0.842 307 D CB -0.101 40.650 40.800 -0.082 0.000 0.974 307 D HN 0.157 nan 8.370 nan 0.000 0.447 308 R N -0.256 120.188 120.500 -0.094 0.000 2.136 308 R HA -0.181 4.158 4.340 -0.002 0.000 0.242 308 R C 2.669 178.931 176.300 -0.064 0.000 1.131 308 R CA 1.700 57.758 56.100 -0.069 0.000 0.937 308 R CB -0.626 29.629 30.300 -0.074 0.000 0.863 308 R HN 0.368 nan 8.270 nan 0.000 0.435 309 I N -0.255 120.259 120.570 -0.094 0.000 2.039 309 I HA -0.344 3.825 4.170 -0.002 0.000 0.233 309 I C 2.595 178.679 176.117 -0.055 0.000 1.040 309 I CA 1.898 63.154 61.300 -0.074 0.000 1.308 309 I CB -0.654 37.277 38.000 -0.115 0.000 1.035 309 I HN 0.188 nan 8.210 nan 0.000 0.392 310 V N 1.541 121.413 119.914 -0.069 0.000 2.223 310 V HA -0.219 3.900 4.120 -0.002 0.000 0.244 310 V C 1.373 177.446 176.094 -0.035 0.000 1.045 310 V CA 2.130 64.402 62.300 -0.048 0.000 1.000 310 V CB -0.764 31.034 31.823 -0.041 0.000 0.635 310 V HN 0.466 nan 8.190 nan 0.000 0.445 311 N N 0.750 119.429 118.700 -0.036 0.000 2.482 311 N HA 0.080 4.819 4.740 -0.002 0.000 0.220 311 N C 0.419 175.917 175.510 -0.019 0.000 1.255 311 N CA 0.200 53.236 53.050 -0.023 0.000 0.850 311 N CB -0.913 37.560 38.487 -0.023 0.000 1.127 311 N HN 0.607 nan 8.380 nan 0.000 0.475 312 K N 0.493 120.883 120.400 -0.018 0.000 3.491 312 K HA -0.289 4.030 4.320 -0.002 0.000 0.271 312 K C 0.220 176.816 176.600 -0.006 0.000 0.852 312 K CA 0.361 56.643 56.287 -0.009 0.000 0.651 312 K CB -0.728 31.773 32.500 0.002 0.000 1.568 312 K HN 0.446 nan 8.250 nan 0.000 0.452 313 R N 0.641 121.132 120.500 -0.014 0.000 2.694 313 R HA -0.011 4.328 4.340 -0.002 0.000 0.268 313 R C 0.683 176.984 176.300 0.002 0.000 1.061 313 R CA 0.013 56.108 56.100 -0.009 0.000 1.133 313 R CB 0.670 30.960 30.300 -0.017 0.000 1.020 313 R HN 0.200 nan 8.270 nan 0.000 0.475 314 E N 1.800 122.006 120.200 0.009 0.000 2.332 314 E HA 0.021 4.370 4.350 -0.002 0.000 0.202 314 E C -0.413 176.202 176.600 0.025 0.000 0.877 314 E CA 0.524 56.937 56.400 0.021 0.000 0.979 314 E CB 0.444 30.157 29.700 0.022 0.000 0.969 314 E HN 0.637 nan 8.360 nan 0.000 0.495 315 E N 2.715 122.925 120.200 0.016 0.000 2.331 315 E HA 0.182 4.531 4.350 -0.002 0.000 0.272 315 E C -2.294 174.311 176.600 0.007 0.000 1.036 315 E CA -1.947 54.463 56.400 0.017 0.000 0.864 315 E CB 0.518 30.226 29.700 0.013 0.000 1.035 315 E HN 0.005 nan 8.360 nan 0.000 0.408 316 P HA -0.019 nan 4.420 nan 0.000 0.272 316 P C -0.923 176.371 177.300 -0.010 0.000 1.230 316 P CA -0.216 62.882 63.100 -0.004 0.000 0.788 316 P CB 0.868 32.571 31.700 0.006 0.000 0.949 317 Q N 0.483 120.269 119.800 -0.024 0.000 2.565 317 Q HA 0.576 4.915 4.340 -0.002 0.000 0.294 317 Q C -1.684 174.300 176.000 -0.027 0.000 1.005 317 Q CA -0.733 55.057 55.803 -0.021 0.000 0.771 317 Q CB 1.961 30.683 28.738 -0.027 0.000 1.486 317 Q HN 0.512 nan 8.270 nan 0.000 0.422 318 S N 1.666 117.354 115.700 -0.020 0.000 2.689 318 S HA 0.567 5.036 4.470 -0.002 0.000 0.274 318 S C -1.318 173.272 174.600 -0.017 0.000 1.176 318 S CA -0.654 57.535 58.200 -0.019 0.000 1.014 318 S CB 0.428 63.625 63.200 -0.005 0.000 1.071 318 S HN 0.566 nan 8.310 nan 0.000 0.478 319 I N 3.112 123.667 120.570 -0.025 0.000 2.404 319 I HA 0.444 4.613 4.170 -0.002 0.000 0.293 319 I C 0.407 176.502 176.117 -0.037 0.000 0.992 319 I CA -0.601 60.687 61.300 -0.021 0.000 1.149 319 I CB 1.759 39.747 38.000 -0.019 0.000 1.315 319 I HN 0.661 nan 8.210 nan 0.000 0.446 320 E N 3.957 124.129 120.200 -0.046 0.000 2.318 320 E HA 0.558 4.907 4.350 -0.002 0.000 0.265 320 E C -1.087 175.406 176.600 -0.180 0.000 1.069 320 E CA -0.524 55.803 56.400 -0.121 0.000 0.893 320 E CB 2.604 32.232 29.700 -0.119 0.000 1.076 320 E HN 0.266 nan 8.360 nan 0.000 0.414 321 V N 1.734 121.452 119.914 -0.326 0.000 3.078 321 V HA 0.306 4.425 4.120 -0.002 0.000 0.311 321 V C -1.536 174.258 176.094 -0.501 0.000 1.138 321 V CA -0.610 61.539 62.300 -0.252 0.000 1.007 321 V CB 2.282 34.053 31.823 -0.087 0.000 1.045 321 V HN 0.657 nan 8.190 nan 0.000 0.432 322 H N 3.641 122.759 119.070 0.080 0.000 2.589 322 H HA 0.494 5.049 4.556 -0.002 0.000 0.351 322 H C -2.609 172.788 175.328 0.115 0.000 1.074 322 H CA -1.516 54.588 56.048 0.094 0.000 1.203 322 H CB 2.290 32.096 29.762 0.074 0.000 1.558 322 H HN 0.490 nan 8.280 nan 0.000 0.522 323 P HA 0.254 nan 4.420 nan 0.000 0.274 323 P C -0.400 176.989 177.300 0.148 0.000 1.246 323 P CA -0.505 62.709 63.100 0.189 0.000 0.795 323 P CB 1.460 33.272 31.700 0.186 0.000 1.006 324 R N 0.262 120.822 120.500 0.100 0.000 2.594 324 R HA 0.438 4.777 4.340 -0.002 0.000 0.265 324 R C -1.106 175.169 176.300 -0.042 0.000 1.070 324 R CA -1.013 55.106 56.100 0.031 0.000 0.909 324 R CB 0.687 31.007 30.300 0.034 0.000 1.243 324 R HN 0.295 nan 8.270 nan 0.000 0.455 325 L N 3.847 125.013 121.223 -0.096 0.000 2.499 325 L HA 0.243 4.582 4.340 -0.002 0.000 0.273 325 L C -0.789 175.981 176.870 -0.166 0.000 1.195 325 L CA 0.162 54.895 54.840 -0.179 0.000 0.882 325 L CB 0.502 42.428 42.059 -0.222 0.000 1.133 325 L HN 0.656 nan 8.230 nan 0.000 0.483 326 I N 5.213 125.667 120.570 -0.193 0.000 2.382 326 I HA 0.313 4.482 4.170 -0.002 0.000 0.286 326 I C 0.170 176.166 176.117 -0.202 0.000 1.002 326 I CA -0.518 60.685 61.300 -0.161 0.000 1.135 326 I CB 1.497 39.420 38.000 -0.129 0.000 1.288 326 I HN 0.599 nan 8.210 nan 0.000 0.448 327 E N 5.710 125.809 120.200 -0.168 0.000 2.194 327 E HA 0.360 4.709 4.350 -0.002 0.000 0.284 327 E C 0.086 176.635 176.600 -0.085 0.000 1.035 327 E CA -0.076 56.236 56.400 -0.148 0.000 0.836 327 E CB 1.723 31.391 29.700 -0.052 0.000 1.070 327 E HN 0.482 nan 8.360 nan 0.000 0.401 328 R N 1.839 122.296 120.500 -0.071 0.000 2.721 328 R HA 0.411 4.750 4.340 -0.002 0.000 0.104 328 R C 0.607 176.903 176.300 -0.007 0.000 1.052 328 R CA -0.427 55.642 56.100 -0.051 0.000 0.852 328 R CB 0.582 30.833 30.300 -0.082 0.000 0.799 328 R HN 0.327 nan 8.270 nan 0.000 0.373 329 R N 0.205 120.707 120.500 0.003 0.000 2.565 329 R HA 0.164 4.503 4.340 -0.002 0.000 0.347 329 R C 0.859 177.187 176.300 0.046 0.000 1.010 329 R CA 0.281 56.398 56.100 0.029 0.000 1.126 329 R CB 1.206 31.520 30.300 0.025 0.000 1.331 329 R HN 0.374 nan 8.270 nan 0.000 0.552 330 S N -0.397 115.332 115.700 0.048 0.000 2.593 330 S HA 0.146 4.615 4.470 -0.002 0.000 0.217 330 S C 0.679 175.320 174.600 0.069 0.000 0.966 330 S CA -0.230 58.005 58.200 0.057 0.000 0.914 330 S CB 0.160 63.395 63.200 0.059 0.000 0.776 330 S HN -0.041 nan 8.310 nan 0.000 0.523 331 V N 0.932 120.906 119.914 0.100 0.000 2.823 331 V HA 0.871 4.990 4.120 -0.002 0.000 0.312 331 V C -0.114 176.062 176.094 0.137 0.000 1.072 331 V CA -0.545 61.835 62.300 0.133 0.000 0.937 331 V CB 1.584 33.547 31.823 0.233 0.000 1.013 331 V HN 0.489 nan 8.190 nan 0.000 0.430 332 A N 1.726 124.644 122.820 0.163 0.000 2.454 332 A HA 0.750 5.069 4.320 -0.002 0.000 0.302 332 A C -0.917 176.779 177.584 0.187 0.000 1.079 332 A CA -0.720 51.404 52.037 0.145 0.000 0.731 332 A CB 1.085 20.155 19.000 0.116 0.000 1.299 332 A HN 0.756 nan 8.150 nan 0.000 0.413 333 D N 0.854 121.286 120.400 0.052 0.000 2.506 333 D HA 0.349 4.988 4.640 -0.002 0.000 0.234 333 D C 0.754 176.935 176.300 -0.197 0.000 1.143 333 D CA 1.346 55.318 54.000 -0.047 0.000 0.871 333 D CB 0.878 41.649 40.800 -0.049 0.000 1.190 333 D HN 0.719 nan 8.370 nan 0.000 0.459 334 G N 1.277 109.793 108.800 -0.472 0.000 2.531 334 G HA2 0.345 4.304 3.960 -0.002 0.000 0.313 334 G HA3 0.345 4.304 3.960 -0.002 0.000 0.313 334 G C -1.758 172.988 174.900 -0.256 0.000 1.238 334 G CA -1.043 43.632 45.100 -0.709 0.000 0.994 334 G HN 0.197 nan 8.290 nan 0.000 0.493 335 P HA -0.055 nan 4.420 nan 0.000 0.220 335 P C 0.756 177.751 177.300 -0.509 0.000 1.144 335 P CA 1.164 64.052 63.100 -0.354 0.000 0.800 335 P CB 0.036 31.444 31.700 -0.486 0.000 0.772 336 F N -2.247 117.666 119.950 -0.063 0.000 2.695 336 F HA 0.283 4.809 4.527 -0.002 0.000 0.303 336 F C 2.235 178.087 175.800 0.086 0.000 1.091 336 F CA -0.362 57.649 58.000 0.019 0.000 1.300 336 F CB -0.468 38.501 39.000 -0.052 0.000 1.071 336 F HN -0.254 nan 8.300 nan 0.000 0.578 337 R N 1.057 121.633 120.500 0.127 0.000 2.133 337 R HA -0.225 4.114 4.340 -0.002 0.000 0.245 337 R C 1.278 177.619 176.300 0.067 0.000 1.137 337 R CA 2.384 58.518 56.100 0.057 0.000 0.947 337 R CB -0.432 29.857 30.300 -0.018 0.000 0.865 337 R HN 0.192 nan 8.270 nan 0.000 0.437 338 D N -0.844 119.592 120.400 0.060 0.000 2.264 338 D HA -0.120 4.519 4.640 -0.002 0.000 0.208 338 D C 0.030 176.265 176.300 -0.107 0.000 0.966 338 D CA 1.003 54.966 54.000 -0.061 0.000 0.864 338 D CB -0.051 40.639 40.800 -0.183 0.000 0.933 338 D HN 0.267 nan 8.370 nan 0.000 0.499 339 Y N 1.120 121.431 120.300 0.017 0.000 2.817 339 Y HA 0.382 4.931 4.550 -0.002 0.000 0.339 339 Y C 0.699 176.633 175.900 0.056 0.000 1.281 339 Y CA -0.172 57.955 58.100 0.045 0.000 1.564 339 Y CB -0.096 38.420 38.460 0.093 0.000 1.628 339 Y HN -0.321 nan 8.280 nan 0.000 0.489 340 R N 0.000 120.569 120.500 0.114 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.147 56.100 0.078 0.000 0.921 340 R CB 0.000 30.336 30.300 0.060 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535