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 3fpz_1_A DATA FIRST_RESID 16 DATA SEQUENCE HLNSTPVTHC LSDIVKKEDW SDFKFAPIRE STVSRAMTSR YFKDLDKFAV DATA SEQUENCE SDVIIVGAGS SGLSAAYVIA KNRPDLKVCI IESSVAPGGG SWLGGQLFSA DATA SEQUENCE MVMRKPAHLF LQELEIPYED EGDYVVVKHA ALFISTVLSK VLQLPNVKLF DATA SEQUENCE NATCVEDLVT RPPTEKGEVT VAGVVTNWTL VTQAHGTQCX MDPNVIELAG DATA SEQUENCE YKNDGTRDLS QKHGVILSTT GHDGPFGAFC AKRIVDIDQN QKLGGMKGLD DATA SEQUENCE MNHAEHDVVI HSGAYAGVDN MYFAGMEVAE LDGLNRMGPT FGAMALSGVH DATA SEQUENCE AAEQILKHFA A 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.330 175.328 0.004 0.000 0.993 16 H CA 0.000 56.050 56.048 0.003 0.000 1.023 16 H CB 0.000 29.764 29.762 0.003 0.000 1.292 17 L N 0.228 121.454 121.223 0.004 0.000 2.270 17 L HA -0.237 4.103 4.340 0.001 0.000 0.217 17 L C 2.496 179.370 176.870 0.007 0.000 1.107 17 L CA 1.980 56.824 54.840 0.005 0.000 0.772 17 L CB -0.203 41.860 42.059 0.006 0.000 0.902 17 L HN 0.853 nan 8.230 nan 0.000 0.439 18 N N -0.944 117.760 118.700 0.006 0.000 2.550 18 N HA -0.139 4.601 4.740 0.001 0.000 0.186 18 N C 1.503 177.018 175.510 0.008 0.000 1.110 18 N CA 1.212 54.266 53.050 0.007 0.000 0.912 18 N CB -0.391 38.100 38.487 0.007 0.000 0.968 18 N HN 0.379 nan 8.380 nan 0.000 0.448 19 S N -1.414 114.289 115.700 0.006 0.000 2.535 19 S HA 0.030 4.500 4.470 0.001 0.000 0.214 19 S C 0.795 175.398 174.600 0.005 0.000 0.980 19 S CA -0.170 58.033 58.200 0.005 0.000 0.907 19 S CB -0.862 62.341 63.200 0.004 0.000 0.790 19 S HN 0.427 nan 8.310 nan 0.000 0.510 20 T N 1.982 116.539 114.554 0.006 0.000 2.813 20 T HA 0.470 4.821 4.350 0.001 0.000 0.297 20 T C -2.455 172.249 174.700 0.006 0.000 1.036 20 T CA -1.329 60.774 62.100 0.005 0.000 1.044 20 T CB -0.215 68.657 68.868 0.006 0.000 0.993 20 T HN 0.177 nan 8.240 nan 0.000 0.535 21 P HA 0.301 nan 4.420 nan 0.000 0.279 21 P C -0.720 176.585 177.300 0.008 0.000 1.239 21 P CA -0.609 62.492 63.100 0.001 0.000 0.789 21 P CB 0.577 32.271 31.700 -0.010 0.000 0.933 22 V N 3.474 123.398 119.914 0.016 0.000 2.397 22 V HA 0.227 4.347 4.120 0.001 0.000 0.262 22 V C 0.979 177.079 176.094 0.009 0.000 1.047 22 V CA 0.309 62.632 62.300 0.039 0.000 1.003 22 V CB -0.259 31.605 31.823 0.068 0.000 1.037 22 V HN 0.850 nan 8.190 nan 0.000 0.480 23 T N 2.136 116.696 114.554 0.010 0.000 2.876 23 T HA 0.851 5.202 4.350 0.001 0.000 0.289 23 T C -0.763 173.950 174.700 0.021 0.000 1.014 23 T CA -0.706 61.354 62.100 -0.065 0.000 0.986 23 T CB 2.320 71.157 68.868 -0.052 0.000 1.021 23 T HN 0.935 nan 8.240 nan 0.000 0.458 24 H N -1.332 117.760 119.070 0.036 0.000 2.905 24 H HA 0.500 5.056 4.556 0.001 0.000 0.280 24 H C 1.321 176.670 175.328 0.035 0.000 1.445 24 H CA -0.554 55.522 56.048 0.046 0.000 1.165 24 H CB 0.143 29.952 29.762 0.079 0.000 1.857 24 H HN 0.789 nan 8.280 nan 0.000 0.567 25 C N -0.483 118.987 119.300 0.283 0.000 2.437 25 C HA 0.210 4.670 4.460 0.001 0.000 0.283 25 C C 1.296 176.374 174.990 0.146 0.000 1.424 25 C CA 0.213 59.327 59.018 0.160 0.000 1.782 25 C CB -1.405 26.415 27.740 0.134 0.000 1.833 25 C HN 0.589 nan 8.230 nan 0.000 0.532 26 L N 0.873 122.277 121.223 0.302 0.000 2.808 26 L HA 0.157 4.498 4.340 0.001 0.000 0.246 26 L C 2.248 179.076 176.870 -0.070 0.000 1.153 26 L CA 0.005 54.914 54.840 0.115 0.000 0.956 26 L CB -0.327 41.780 42.059 0.080 0.000 1.270 26 L HN 0.177 nan 8.230 nan 0.000 0.528 27 S N 0.484 115.995 115.700 -0.315 0.000 2.400 27 S HA -0.155 4.315 4.470 0.001 0.000 0.232 27 S C 1.208 175.681 174.600 -0.212 0.000 1.025 27 S CA 1.512 59.453 58.200 -0.431 0.000 0.993 27 S CB -0.021 62.886 63.200 -0.488 0.000 0.808 27 S HN 0.466 nan 8.310 nan 0.000 0.478 28 D N 0.567 120.878 120.400 -0.149 0.000 2.354 28 D HA 0.142 4.782 4.640 0.001 0.000 0.209 28 D C 1.583 177.824 176.300 -0.098 0.000 1.015 28 D CA 0.320 54.256 54.000 -0.106 0.000 0.867 28 D CB 0.053 40.806 40.800 -0.078 0.000 0.933 28 D HN 0.606 nan 8.370 nan 0.000 0.520 29 I N -3.119 117.384 120.570 -0.112 0.000 3.790 29 I HA 0.149 4.320 4.170 0.001 0.000 0.305 29 I C 0.223 176.247 176.117 -0.156 0.000 1.253 29 I CA -0.031 61.202 61.300 -0.111 0.000 1.355 29 I CB 0.531 38.479 38.000 -0.086 0.000 1.137 29 I HN -0.366 nan 8.210 nan 0.000 0.435 30 V N 2.809 122.582 119.914 -0.234 0.000 2.333 30 V HA 0.281 4.401 4.120 0.001 0.000 0.274 30 V C 0.550 176.476 176.094 -0.280 0.000 1.028 30 V CA -0.140 61.944 62.300 -0.360 0.000 0.851 30 V CB 0.938 32.267 31.823 -0.822 0.000 1.000 30 V HN 0.271 nan 8.190 nan 0.000 0.456 31 K N 2.235 122.524 120.400 -0.184 0.000 2.370 31 K HA 0.248 4.569 4.320 0.001 0.000 0.194 31 K C 0.590 177.151 176.600 -0.064 0.000 1.070 31 K CA 0.007 56.229 56.287 -0.108 0.000 0.998 31 K CB 0.441 32.895 32.500 -0.077 0.000 0.911 31 K HN 0.348 nan 8.250 nan 0.000 0.533 32 K N 1.428 121.793 120.400 -0.058 0.000 2.298 32 K HA 0.004 4.325 4.320 0.001 0.000 0.280 32 K C 0.681 177.325 176.600 0.074 0.000 1.032 32 K CA 0.210 56.505 56.287 0.012 0.000 0.958 32 K CB 1.543 34.064 32.500 0.036 0.000 0.978 32 K HN 0.002 nan 8.250 nan 0.000 0.472 33 E N 1.822 122.081 120.200 0.098 0.000 2.118 33 E HA -0.223 4.128 4.350 0.001 0.000 0.195 33 E C 0.631 177.369 176.600 0.230 0.000 0.992 33 E CA 2.011 58.502 56.400 0.150 0.000 0.804 33 E CB 0.143 29.899 29.700 0.094 0.000 0.741 33 E HN 0.613 nan 8.360 nan 0.000 0.458 34 D N -2.348 118.166 120.400 0.190 0.000 2.340 34 D HA -0.097 4.543 4.640 0.001 0.000 0.220 34 D C -0.202 176.289 176.300 0.318 0.000 1.039 34 D CA -0.085 54.028 54.000 0.189 0.000 0.866 34 D CB -0.529 40.338 40.800 0.111 0.000 0.913 34 D HN 0.306 nan 8.370 nan 0.000 0.523 35 W N 0.609 121.922 121.300 0.022 0.000 3.520 35 W HA -0.299 4.361 4.660 0.001 0.000 0.305 35 W C 1.748 178.316 176.519 0.082 0.000 1.150 35 W CA 0.572 57.942 57.345 0.041 0.000 0.656 35 W CB -2.593 26.855 29.460 -0.020 0.000 2.198 35 W HN 0.241 nan 8.180 nan 0.000 1.417 36 S N -0.543 115.282 115.700 0.208 0.000 2.442 36 S HA -0.200 4.270 4.470 0.001 0.000 0.236 36 S C 1.395 176.058 174.600 0.105 0.000 1.007 36 S CA 1.557 59.844 58.200 0.146 0.000 0.965 36 S CB -0.276 62.981 63.200 0.095 0.000 0.773 36 S HN 0.475 nan 8.310 nan 0.000 0.504 37 D N 0.190 120.629 120.400 0.066 0.000 2.328 37 D HA 0.059 4.699 4.640 0.001 0.000 0.226 37 D C 0.171 176.464 176.300 -0.011 0.000 1.066 37 D CA -0.619 53.385 54.000 0.006 0.000 0.861 37 D CB -0.641 40.138 40.800 -0.035 0.000 0.912 37 D HN 0.487 nan 8.370 nan 0.000 0.521 38 F N 1.952 121.853 119.950 -0.082 0.000 2.484 38 F HA 0.321 4.848 4.527 0.001 0.000 0.360 38 F C 0.018 175.771 175.800 -0.078 0.000 1.101 38 F CA -0.037 57.893 58.000 -0.117 0.000 1.251 38 F CB 0.543 39.532 39.000 -0.017 0.000 1.132 38 F HN -0.326 nan 8.300 nan 0.000 0.570 39 K N 6.107 125.783 120.400 -1.207 0.000 2.543 39 K HA 0.278 4.599 4.320 0.001 0.000 0.255 39 K C -1.587 174.399 176.600 -1.023 0.000 0.934 39 K CA -0.733 55.034 56.287 -0.868 0.000 0.810 39 K CB 1.976 34.262 32.500 -0.357 0.000 1.315 39 K HN 0.409 nan 8.250 nan 0.000 0.433 40 F N 1.479 121.109 119.950 -0.534 0.000 2.371 40 F HA 0.351 4.879 4.527 0.001 0.000 0.329 40 F C 1.046 176.757 175.800 -0.148 0.000 1.107 40 F CA -0.213 57.639 58.000 -0.246 0.000 1.137 40 F CB 0.954 39.921 39.000 -0.055 0.000 1.214 40 F HN 0.576 nan 8.300 nan 0.000 0.536 41 A N 3.884 126.793 122.820 0.148 0.000 2.498 41 A HA 0.370 4.691 4.320 0.001 0.000 0.239 41 A C -2.031 175.596 177.584 0.072 0.000 1.068 41 A CA -1.029 51.052 52.037 0.074 0.000 0.766 41 A CB -0.898 18.141 19.000 0.064 0.000 1.003 41 A HN 0.513 nan 8.150 nan 0.000 0.497 42 P HA 0.570 nan 4.420 nan 0.000 0.274 42 P C -0.745 176.560 177.300 0.009 0.000 1.237 42 P CA -0.040 63.074 63.100 0.023 0.000 0.793 42 P CB 1.034 32.742 31.700 0.013 0.000 0.977 43 I N -0.231 120.336 120.570 -0.004 0.000 3.004 43 I HA 0.408 4.579 4.170 0.001 0.000 0.305 43 I C -0.820 175.289 176.117 -0.014 0.000 1.312 43 I CA -1.085 60.207 61.300 -0.014 0.000 0.992 43 I CB 2.409 40.388 38.000 -0.034 0.000 1.282 43 I HN 0.433 nan 8.210 nan 0.000 0.449 44 R N 3.474 123.967 120.500 -0.012 0.000 2.711 44 R HA 0.577 4.917 4.340 0.001 0.000 0.284 44 R C -0.334 175.957 176.300 -0.015 0.000 0.968 44 R CA -0.554 55.539 56.100 -0.012 0.000 0.924 44 R CB 1.753 32.049 30.300 -0.006 0.000 1.162 44 R HN 0.498 nan 8.270 nan 0.000 0.465 45 E N 0.838 121.029 120.200 -0.016 0.000 2.085 45 E HA -0.213 4.138 4.350 0.001 0.000 0.194 45 E C 1.788 178.380 176.600 -0.014 0.000 0.994 45 E CA 2.579 58.968 56.400 -0.019 0.000 0.801 45 E CB -0.007 29.681 29.700 -0.019 0.000 0.743 45 E HN 0.810 nan 8.360 nan 0.000 0.453 46 S N -0.431 115.263 115.700 -0.009 0.000 2.419 46 S HA -0.176 4.294 4.470 0.001 0.000 0.233 46 S C 1.990 176.590 174.600 0.000 0.000 1.016 46 S CA 1.536 59.734 58.200 -0.004 0.000 0.974 46 S CB -0.707 62.492 63.200 -0.002 0.000 0.786 46 S HN 0.175 nan 8.310 nan 0.000 0.492 47 T N 2.238 116.791 114.554 -0.001 0.000 2.788 47 T HA -0.014 4.336 4.350 0.001 0.000 0.268 47 T C 1.888 176.590 174.700 0.003 0.000 1.044 47 T CA 1.402 63.504 62.100 0.003 0.000 1.139 47 T CB -0.546 68.322 68.868 0.001 0.000 0.867 47 T HN 0.334 nan 8.240 nan 0.000 0.454 48 V N 1.181 121.092 119.914 -0.005 0.000 2.307 48 V HA -0.149 3.972 4.120 0.001 0.000 0.245 48 V C 2.721 178.815 176.094 0.000 0.000 1.045 48 V CA 1.845 64.140 62.300 -0.008 0.000 1.024 48 V CB -0.940 30.869 31.823 -0.023 0.000 0.651 48 V HN 0.497 nan 8.190 nan 0.000 0.449 49 S N 0.000 115.699 115.700 -0.002 0.000 2.359 49 S HA -0.282 4.188 4.470 0.001 0.000 0.223 49 S C 2.205 176.817 174.600 0.020 0.000 1.039 49 S CA 2.094 60.295 58.200 0.003 0.000 1.042 49 S CB -0.283 62.915 63.200 -0.002 0.000 0.915 49 S HN 0.564 nan 8.310 nan 0.000 0.439 50 R N 0.617 121.131 120.500 0.023 0.000 2.096 50 R HA 0.022 4.362 4.340 0.001 0.000 0.235 50 R C 2.648 178.978 176.300 0.051 0.000 1.127 50 R CA 1.183 57.306 56.100 0.037 0.000 0.968 50 R CB -0.578 29.740 30.300 0.030 0.000 0.861 50 R HN 0.519 nan 8.270 nan 0.000 0.440 51 A N 0.914 123.758 122.820 0.040 0.000 1.933 51 A HA -0.171 4.149 4.320 0.001 0.000 0.218 51 A C 2.131 179.753 177.584 0.063 0.000 1.175 51 A CA 1.386 53.450 52.037 0.047 0.000 0.628 51 A CB -0.333 18.686 19.000 0.032 0.000 0.814 51 A HN 0.190 nan 8.150 nan 0.000 0.444 52 M N -0.595 119.039 119.600 0.058 0.000 2.160 52 M HA -0.098 4.383 4.480 0.001 0.000 0.264 52 M C 2.536 178.911 176.300 0.124 0.000 1.073 52 M CA 1.901 57.246 55.300 0.074 0.000 1.142 52 M CB -0.616 32.005 32.600 0.035 0.000 1.358 52 M HN 0.685 nan 8.290 nan 0.000 0.422 53 T N -1.309 113.312 114.554 0.111 0.000 2.777 53 T HA -0.111 4.239 4.350 0.001 0.000 0.266 53 T C 1.921 176.758 174.700 0.228 0.000 1.040 53 T CA 1.637 63.835 62.100 0.163 0.000 1.141 53 T CB -0.826 68.109 68.868 0.111 0.000 0.868 53 T HN 0.466 nan 8.240 nan 0.000 0.444 54 S N 2.250 118.056 115.700 0.177 0.000 2.370 54 S HA -0.187 4.284 4.470 0.001 0.000 0.226 54 S C 2.283 177.012 174.600 0.214 0.000 1.033 54 S CA 1.033 59.352 58.200 0.199 0.000 1.011 54 S CB -0.609 62.672 63.200 0.135 0.000 0.852 54 S HN 0.596 nan 8.310 nan 0.000 0.457 55 R N -0.702 119.904 120.500 0.176 0.000 2.092 55 R HA 0.036 4.376 4.340 0.001 0.000 0.231 55 R C 2.308 178.720 176.300 0.188 0.000 1.119 55 R CA 1.473 57.661 56.100 0.147 0.000 0.970 55 R CB -0.536 29.835 30.300 0.119 0.000 0.864 55 R HN 0.545 nan 8.270 nan 0.000 0.440 56 Y N 0.144 120.529 120.300 0.141 0.000 2.242 56 Y HA -0.226 4.325 4.550 0.001 0.000 0.291 56 Y C 1.962 177.997 175.900 0.224 0.000 1.137 56 Y CA 1.348 59.559 58.100 0.185 0.000 1.181 56 Y CB -0.179 38.410 38.460 0.215 0.000 0.989 56 Y HN 0.010 nan 8.280 nan 0.000 0.527 57 F N 0.925 121.019 119.950 0.239 0.000 2.186 57 F HA -0.112 4.415 4.527 0.001 0.000 0.299 57 F C 2.011 177.863 175.800 0.086 0.000 1.090 57 F CA 1.631 59.719 58.000 0.148 0.000 1.307 57 F CB -0.502 38.575 39.000 0.129 0.000 1.019 57 F HN -0.135 nan 8.300 nan 0.000 0.489 58 K N 0.161 120.413 120.400 -0.246 0.000 2.103 58 K HA -0.179 4.141 4.320 0.001 0.000 0.207 58 K C 1.742 178.197 176.600 -0.240 0.000 1.048 58 K CA 1.647 57.729 56.287 -0.342 0.000 0.930 58 K CB -0.351 32.091 32.500 -0.097 0.000 0.716 58 K HN 0.308 nan 8.250 nan 0.000 0.444 59 D N 1.017 121.354 120.400 -0.105 0.000 2.117 59 D HA -0.135 4.506 4.640 0.001 0.000 0.198 59 D C 1.992 178.383 176.300 0.152 0.000 0.982 59 D CA 0.989 55.017 54.000 0.046 0.000 0.828 59 D CB -0.200 40.514 40.800 -0.144 0.000 0.967 59 D HN 0.136 nan 8.370 nan 0.000 0.464 60 L N 0.677 121.881 121.223 -0.033 0.000 2.083 60 L HA -0.176 4.165 4.340 0.001 0.000 0.209 60 L C 2.217 179.032 176.870 -0.091 0.000 1.083 60 L CA 0.952 55.774 54.840 -0.030 0.000 0.752 60 L CB -0.243 41.800 42.059 -0.027 0.000 0.899 60 L HN -0.054 nan 8.230 nan 0.000 0.433 61 D N 0.408 120.611 120.400 -0.328 0.000 2.084 61 D HA -0.227 4.413 4.640 0.001 0.000 0.196 61 D C 2.160 178.349 176.300 -0.185 0.000 0.985 61 D CA 1.389 55.197 54.000 -0.321 0.000 0.826 61 D CB 0.094 40.498 40.800 -0.660 0.000 0.978 61 D HN 0.079 nan 8.370 nan 0.000 0.456 62 K N -0.953 119.325 120.400 -0.203 0.000 2.032 62 K HA -0.140 4.181 4.320 0.001 0.000 0.209 62 K C 1.764 178.162 176.600 -0.337 0.000 1.048 62 K CA 1.150 57.263 56.287 -0.290 0.000 0.927 62 K CB -0.322 31.947 32.500 -0.384 0.000 0.712 62 K HN 0.149 nan 8.250 nan 0.000 0.441 63 F N 0.316 120.245 119.950 -0.036 0.000 2.773 63 F HA 0.227 4.755 4.527 0.001 0.000 0.304 63 F C 1.850 177.648 175.800 -0.003 0.000 1.129 63 F CA 0.150 58.162 58.000 0.019 0.000 1.378 63 F CB 0.154 39.237 39.000 0.138 0.000 1.095 63 F HN 0.101 nan 8.300 nan 0.000 0.565 64 A N -0.303 122.556 122.820 0.065 0.000 2.024 64 A HA -0.029 4.291 4.320 0.001 0.000 0.220 64 A C 0.951 178.540 177.584 0.008 0.000 1.164 64 A CA 1.028 53.070 52.037 0.009 0.000 0.643 64 A CB -0.494 18.495 19.000 -0.019 0.000 0.806 64 A HN 0.049 nan 8.150 nan 0.000 0.451 65 V N 0.587 120.501 119.914 -0.000 0.000 2.409 65 V HA 0.503 4.624 4.120 0.001 0.000 0.291 65 V C -0.339 175.763 176.094 0.014 0.000 1.020 65 V CA -0.409 61.895 62.300 0.007 0.000 0.848 65 V CB 1.424 33.241 31.823 -0.010 0.000 0.990 65 V HN 0.248 nan 8.190 nan 0.000 0.430 66 S N 2.363 118.102 115.700 0.065 0.000 2.566 66 S HA 0.432 4.903 4.470 0.001 0.000 0.298 66 S C 0.389 175.040 174.600 0.085 0.000 1.083 66 S CA -0.718 57.542 58.200 0.100 0.000 0.978 66 S CB 2.031 65.352 63.200 0.201 0.000 1.073 66 S HN 0.791 nan 8.310 nan 0.000 0.491 67 D N 0.584 121.020 120.400 0.060 0.000 2.162 67 D HA 0.048 4.689 4.640 0.001 0.000 0.205 67 D C 0.178 176.577 176.300 0.166 0.000 0.964 67 D CA 1.241 55.286 54.000 0.075 0.000 0.847 67 D CB 0.264 40.971 40.800 -0.155 0.000 0.988 67 D HN 0.219 nan 8.370 nan 0.000 0.480 68 V N 1.942 121.907 119.914 0.085 0.000 2.483 68 V HA 0.332 4.453 4.120 0.001 0.000 0.297 68 V C -0.155 175.988 176.094 0.082 0.000 1.027 68 V CA -0.628 61.731 62.300 0.098 0.000 0.855 68 V CB 2.353 34.197 31.823 0.036 0.000 0.995 68 V HN -0.060 nan 8.190 nan 0.000 0.424 69 I N 5.899 126.516 120.570 0.078 0.000 2.330 69 I HA 0.465 4.635 4.170 0.001 0.000 0.289 69 I C -0.468 175.666 176.117 0.029 0.000 1.001 69 I CA -0.227 61.106 61.300 0.056 0.000 1.193 69 I CB 1.288 39.320 38.000 0.053 0.000 1.345 69 I HN 0.436 nan 8.210 nan 0.000 0.461 70 I N 7.073 127.656 120.570 0.021 0.000 2.339 70 I HA 0.267 4.438 4.170 0.001 0.000 0.290 70 I C -0.340 175.785 176.117 0.013 0.000 0.994 70 I CA -0.786 60.523 61.300 0.015 0.000 1.191 70 I CB 1.671 39.682 38.000 0.019 0.000 1.343 70 I HN 0.201 nan 8.210 nan 0.000 0.458 71 V N 5.727 125.647 119.914 0.011 0.000 2.334 71 V HA 0.681 4.802 4.120 0.001 0.000 0.267 71 V C 0.509 176.623 176.094 0.033 0.000 1.040 71 V CA -0.418 61.885 62.300 0.005 0.000 0.866 71 V CB 0.472 32.293 31.823 -0.003 0.000 1.019 71 V HN 1.070 nan 8.190 nan 0.000 0.468 72 G N 4.186 113.005 108.800 0.032 0.000 3.445 72 G HA2 0.241 4.201 3.960 0.001 0.000 0.686 72 G HA3 0.241 4.201 3.960 0.001 0.000 0.686 72 G C -0.160 174.781 174.900 0.069 0.000 1.113 72 G CA -0.377 44.758 45.100 0.060 0.000 0.974 72 G HN 1.420 nan 8.290 nan 0.000 0.492 73 A N 1.952 124.816 122.820 0.073 0.000 3.258 73 A HA 0.757 5.077 4.320 0.001 0.000 0.275 73 A C 1.372 179.003 177.584 0.077 0.000 1.452 73 A CA 1.079 53.158 52.037 0.070 0.000 1.120 73 A CB -0.280 18.758 19.000 0.064 0.000 1.107 73 A HN 2.008 nan 8.150 nan 0.000 0.651 74 G N -0.300 108.553 108.800 0.088 0.000 2.543 74 G HA2 0.372 4.332 3.960 0.001 0.000 0.267 74 G HA3 0.372 4.332 3.960 0.001 0.000 0.267 74 G C 1.290 176.258 174.900 0.114 0.000 1.406 74 G CA 0.429 45.586 45.100 0.095 0.000 1.048 74 G HN 0.694 nan 8.290 nan 0.000 0.548 75 S N -0.588 115.213 115.700 0.167 0.000 2.368 75 S HA -0.204 4.267 4.470 0.001 0.000 0.225 75 S C 2.497 177.237 174.600 0.233 0.000 1.030 75 S CA 2.093 60.456 58.200 0.271 0.000 0.999 75 S CB -0.805 62.607 63.200 0.354 0.000 0.844 75 S HN 0.911 nan 8.310 nan 0.000 0.459 76 S N 2.212 118.014 115.700 0.170 0.000 2.355 76 S HA 0.091 4.561 4.470 0.001 0.000 0.222 76 S C 2.173 176.846 174.600 0.121 0.000 1.031 76 S CA 0.887 59.168 58.200 0.135 0.000 0.993 76 S CB -1.579 61.690 63.200 0.115 0.000 0.859 76 S HN 0.643 nan 8.310 nan 0.000 0.453 77 G N 1.858 110.725 108.800 0.112 0.000 2.418 77 G HA2 -0.026 3.935 3.960 0.001 0.000 0.217 77 G HA3 -0.026 3.935 3.960 0.001 0.000 0.217 77 G C 1.497 176.453 174.900 0.094 0.000 1.158 77 G CA 0.911 46.066 45.100 0.091 0.000 0.771 77 G HN 0.496 nan 8.290 nan 0.000 0.545 78 L N 0.613 121.897 121.223 0.102 0.000 2.109 78 L HA -0.025 4.316 4.340 0.001 0.000 0.207 78 L C 3.176 180.146 176.870 0.166 0.000 1.086 78 L CA 0.863 55.761 54.840 0.096 0.000 0.760 78 L CB -0.274 41.808 42.059 0.039 0.000 0.910 78 L HN 0.166 nan 8.230 nan 0.000 0.437 79 S N 0.142 115.972 115.700 0.217 0.000 2.359 79 S HA -0.201 4.269 4.470 0.001 0.000 0.224 79 S C 2.206 176.947 174.600 0.234 0.000 1.035 79 S CA 1.334 59.719 58.200 0.309 0.000 1.018 79 S CB -0.294 63.032 63.200 0.209 0.000 0.876 79 S HN 0.506 nan 8.310 nan 0.000 0.448 80 A N 1.633 124.534 122.820 0.135 0.000 1.902 80 A HA 0.107 4.428 4.320 0.001 0.000 0.217 80 A C 2.383 180.030 177.584 0.105 0.000 1.181 80 A CA 1.731 53.826 52.037 0.096 0.000 0.623 80 A CB -1.189 17.846 19.000 0.059 0.000 0.818 80 A HN 0.516 nan 8.150 nan 0.000 0.443 81 A N -1.301 121.584 122.820 0.109 0.000 1.917 81 A HA -0.188 4.133 4.320 0.001 0.000 0.219 81 A C 2.149 179.803 177.584 0.116 0.000 1.182 81 A CA 1.874 53.962 52.037 0.085 0.000 0.633 81 A CB -0.920 18.121 19.000 0.069 0.000 0.819 81 A HN 0.772 nan 8.150 nan 0.000 0.448 82 Y N 0.598 120.942 120.300 0.074 0.000 2.097 82 Y HA -0.208 4.342 4.550 0.001 0.000 0.282 82 Y C 2.407 178.365 175.900 0.097 0.000 1.152 82 Y CA 2.133 60.286 58.100 0.088 0.000 1.136 82 Y CB -0.465 38.086 38.460 0.151 0.000 0.975 82 Y HN 0.066 nan 8.280 nan 0.000 0.498 83 V N 0.476 120.480 119.914 0.150 0.000 2.307 83 V HA -0.315 3.805 4.120 0.001 0.000 0.245 83 V C 2.399 178.468 176.094 -0.041 0.000 1.045 83 V CA 2.150 64.477 62.300 0.045 0.000 1.024 83 V CB -0.694 31.216 31.823 0.145 0.000 0.651 83 V HN 0.445 nan 8.190 nan 0.000 0.449 84 I N 0.550 121.112 120.570 -0.013 0.000 2.127 84 I HA -0.259 3.912 4.170 0.001 0.000 0.241 84 I C 2.661 178.731 176.117 -0.077 0.000 1.075 84 I CA 1.782 63.062 61.300 -0.034 0.000 1.334 84 I CB -0.619 37.367 38.000 -0.023 0.000 1.040 84 I HN 0.282 nan 8.210 nan 0.000 0.405 85 A N 0.454 123.221 122.820 -0.089 0.000 1.930 85 A HA -0.227 4.093 4.320 0.001 0.000 0.217 85 A C 2.388 179.890 177.584 -0.137 0.000 1.175 85 A CA 1.732 53.709 52.037 -0.101 0.000 0.627 85 A CB -0.509 18.448 19.000 -0.072 0.000 0.815 85 A HN 0.372 nan 8.150 nan 0.000 0.443 86 K N -0.140 120.126 120.400 -0.223 0.000 2.026 86 K HA -0.176 4.144 4.320 0.001 0.000 0.208 86 K C 1.818 178.329 176.600 -0.148 0.000 1.048 86 K CA 1.606 57.744 56.287 -0.249 0.000 0.929 86 K CB -0.274 31.937 32.500 -0.483 0.000 0.713 86 K HN 0.484 nan 8.250 nan 0.000 0.439 87 N N 0.225 118.853 118.700 -0.120 0.000 2.142 87 N HA -0.092 4.649 4.740 0.001 0.000 0.186 87 N C 0.064 175.538 175.510 -0.061 0.000 1.023 87 N CA 0.882 53.892 53.050 -0.067 0.000 0.852 87 N CB 0.205 38.670 38.487 -0.036 0.000 0.998 87 N HN 0.084 nan 8.380 nan 0.000 0.424 88 R N 0.416 120.870 120.500 -0.078 0.000 2.443 88 R HA 0.259 4.600 4.340 0.001 0.000 0.287 88 R C -2.093 174.148 176.300 -0.099 0.000 1.425 88 R CA -1.521 54.527 56.100 -0.088 0.000 1.300 88 R CB 1.307 31.540 30.300 -0.112 0.000 1.129 88 R HN 0.092 nan 8.270 nan 0.000 0.577 89 P HA -0.066 nan 4.420 nan 0.000 0.237 89 P C 0.619 177.875 177.300 -0.073 0.000 1.178 89 P CA 0.735 63.792 63.100 -0.072 0.000 0.766 89 P CB 0.339 32.004 31.700 -0.059 0.000 0.876 90 D N -0.890 119.458 120.400 -0.087 0.000 2.305 90 D HA -0.042 4.599 4.640 0.001 0.000 0.206 90 D C 0.643 176.870 176.300 -0.122 0.000 0.974 90 D CA 0.284 54.228 54.000 -0.093 0.000 0.871 90 D CB -0.423 40.325 40.800 -0.086 0.000 0.947 90 D HN 0.190 nan 8.370 nan 0.000 0.516 91 L N 0.902 122.031 121.223 -0.156 0.000 2.349 91 L HA 0.218 4.558 4.340 0.001 0.000 0.275 91 L C 0.651 177.450 176.870 -0.118 0.000 1.115 91 L CA -0.460 54.253 54.840 -0.212 0.000 0.820 91 L CB 0.995 42.836 42.059 -0.364 0.000 1.135 91 L HN -0.314 nan 8.230 nan 0.000 0.445 92 K N 2.793 123.136 120.400 -0.096 0.000 2.292 92 K HA 0.281 4.601 4.320 0.001 0.000 0.290 92 K C -0.945 175.748 176.600 0.154 0.000 1.083 92 K CA -0.270 56.045 56.287 0.047 0.000 0.918 92 K CB 0.898 33.328 32.500 -0.116 0.000 1.089 92 K HN 0.282 nan 8.250 nan 0.000 0.473 93 V N 4.134 124.165 119.914 0.195 0.000 2.328 93 V HA 0.100 4.221 4.120 0.001 0.000 0.278 93 V C -0.333 175.774 176.094 0.023 0.000 1.021 93 V CA -0.935 61.413 62.300 0.079 0.000 0.838 93 V CB 1.147 32.974 31.823 0.007 0.000 0.999 93 V HN 0.835 nan 8.190 nan 0.000 0.447 94 C N 7.956 127.273 119.300 0.028 0.000 2.251 94 C HA 0.630 5.090 4.460 0.001 0.000 0.323 94 C C -0.010 174.966 174.990 -0.022 0.000 1.241 94 C CA -0.600 58.384 59.018 -0.056 0.000 1.601 94 C CB -1.148 26.665 27.740 0.122 0.000 2.251 94 C HN 0.793 nan 8.230 nan 0.000 0.488 95 I N 7.683 128.209 120.570 -0.075 0.000 2.312 95 I HA 0.398 4.568 4.170 0.001 0.000 0.290 95 I C -0.201 175.938 176.117 0.036 0.000 1.008 95 I CA -0.153 61.135 61.300 -0.019 0.000 1.226 95 I CB 1.011 38.988 38.000 -0.038 0.000 1.371 95 I HN 0.481 nan 8.210 nan 0.000 0.468 96 I N 5.905 126.502 120.570 0.045 0.000 2.339 96 I HA 0.331 4.501 4.170 0.001 0.000 0.290 96 I C -0.233 175.899 176.117 0.025 0.000 0.994 96 I CA -0.394 60.937 61.300 0.052 0.000 1.191 96 I CB 1.497 39.489 38.000 -0.013 0.000 1.343 96 I HN 0.508 nan 8.210 nan 0.000 0.458 97 E N 4.042 124.274 120.200 0.054 0.000 2.241 97 E HA 0.291 4.642 4.350 0.001 0.000 0.263 97 E C 0.433 177.071 176.600 0.064 0.000 0.882 97 E CA -0.652 55.782 56.400 0.058 0.000 0.769 97 E CB 1.631 31.383 29.700 0.087 0.000 1.185 97 E HN 0.545 nan 8.360 nan 0.000 0.415 98 S N 2.246 117.969 115.700 0.039 0.000 2.402 98 S HA 0.002 4.473 4.470 0.001 0.000 0.229 98 S C 0.828 175.517 174.600 0.149 0.000 1.021 98 S CA 0.410 58.644 58.200 0.058 0.000 0.974 98 S CB -0.132 63.077 63.200 0.014 0.000 0.800 98 S HN 0.328 nan 8.310 nan 0.000 0.484 99 S N 0.884 116.677 115.700 0.156 0.000 2.614 99 S HA 0.361 4.832 4.470 0.001 0.000 0.265 99 S C 1.429 176.104 174.600 0.125 0.000 1.303 99 S CA -0.427 57.861 58.200 0.146 0.000 1.000 99 S CB 1.524 64.814 63.200 0.149 0.000 0.935 99 S HN 0.192 nan 8.310 nan 0.000 0.551 100 V N 1.080 121.053 119.914 0.098 0.000 2.307 100 V HA -0.056 4.064 4.120 0.001 0.000 0.245 100 V C 1.212 177.355 176.094 0.082 0.000 1.045 100 V CA 1.735 64.081 62.300 0.077 0.000 1.024 100 V CB -0.790 31.055 31.823 0.037 0.000 0.651 100 V HN 0.894 nan 8.190 nan 0.000 0.449 101 A N 2.033 124.903 122.820 0.082 0.000 2.320 101 A HA 0.579 4.899 4.320 0.001 0.000 0.287 101 A C -2.011 175.704 177.584 0.218 0.000 1.181 101 A CA -1.225 50.883 52.037 0.118 0.000 0.831 101 A CB -0.028 18.990 19.000 0.030 0.000 1.102 101 A HN 0.320 nan 8.150 nan 0.000 0.513 102 P HA 0.459 nan 4.420 nan 0.000 0.275 102 P C 0.780 178.300 177.300 0.368 0.000 1.266 102 P CA 0.906 64.149 63.100 0.238 0.000 0.793 102 P CB 0.976 32.771 31.700 0.159 0.000 1.074 103 G N -2.110 106.798 108.800 0.180 0.000 2.284 103 G HA2 -0.003 3.957 3.960 0.001 0.000 0.201 103 G HA3 -0.003 3.957 3.960 0.001 0.000 0.201 103 G C 0.737 175.627 174.900 -0.016 0.000 0.998 103 G CA 0.313 45.379 45.100 -0.058 0.000 0.651 103 G HN 0.892 nan 8.290 nan 0.000 0.489 104 G N 0.163 109.062 108.800 0.164 0.000 2.685 104 G HA2 0.053 4.014 3.960 0.001 0.000 0.329 104 G HA3 0.053 4.014 3.960 0.001 0.000 0.329 104 G C 1.610 176.631 174.900 0.202 0.000 1.271 104 G CA 2.093 47.297 45.100 0.173 0.000 1.003 104 G HN 1.919 nan 8.290 nan 0.000 0.549 105 G N -0.679 108.223 108.800 0.170 0.000 3.124 105 G HA2 0.363 4.324 3.960 0.001 0.000 0.212 105 G HA3 0.363 4.324 3.960 0.001 0.000 0.212 105 G C 1.220 176.279 174.900 0.265 0.000 1.181 105 G CA 1.355 46.583 45.100 0.213 0.000 0.803 105 G HN 0.923 nan 8.290 nan 0.000 0.529 106 S N -0.527 115.244 115.700 0.118 0.000 2.582 106 S HA 0.114 4.584 4.470 0.001 0.000 0.234 106 S C 0.948 175.459 174.600 -0.149 0.000 0.961 106 S CA -0.653 57.544 58.200 -0.004 0.000 0.953 106 S CB -0.164 63.011 63.200 -0.041 0.000 0.800 106 S HN 0.655 nan 8.310 nan 0.000 0.471 107 W N 1.425 122.804 121.300 0.132 0.000 3.003 107 W HA 0.429 5.090 4.660 0.001 0.000 0.257 107 W C 0.289 176.920 176.519 0.185 0.000 1.308 107 W CA -0.237 57.185 57.345 0.129 0.000 1.529 107 W CB 0.204 29.724 29.460 0.099 0.000 1.115 107 W HN 0.136 nan 8.180 nan 0.000 0.659 108 L N -1.582 119.831 121.223 0.317 0.000 2.415 108 L HA 0.665 5.005 4.340 0.001 0.000 0.256 108 L C 0.910 177.884 176.870 0.173 0.000 1.010 108 L CA -0.909 54.065 54.840 0.224 0.000 0.826 108 L CB 1.146 43.325 42.059 0.200 0.000 1.405 108 L HN -0.186 nan 8.230 nan 0.000 0.410 109 G N -0.235 108.645 108.800 0.135 0.000 2.873 109 G HA2 0.500 4.461 3.960 0.001 0.000 0.170 109 G HA3 0.500 4.461 3.960 0.001 0.000 0.170 109 G C -0.072 174.949 174.900 0.202 0.000 1.608 109 G CA 0.091 45.330 45.100 0.231 0.000 1.084 109 G HN 0.748 nan 8.290 nan 0.000 0.563 110 G N -2.224 106.673 108.800 0.162 0.000 2.412 110 G HA2 0.444 4.404 3.960 0.001 0.000 0.318 110 G HA3 0.444 4.404 3.960 0.001 0.000 0.318 110 G C 0.181 175.004 174.900 -0.128 0.000 1.146 110 G CA 0.211 45.346 45.100 0.059 0.000 0.882 110 G HN 0.807 nan 8.290 nan 0.000 0.501 111 Q N -0.070 119.598 119.800 -0.221 0.000 2.475 111 Q HA -0.196 4.144 4.340 0.001 0.000 0.280 111 Q C 0.722 176.260 176.000 -0.770 0.000 1.234 111 Q CA 0.764 56.277 55.803 -0.484 0.000 0.873 111 Q CB -1.240 27.157 28.738 -0.569 0.000 1.256 111 Q HN 0.846 nan 8.270 nan 0.000 0.475 112 L N -3.576 117.429 121.223 -0.364 0.000 4.884 112 L HA -0.293 4.047 4.340 0.001 0.000 0.430 112 L C 0.075 176.885 176.870 -0.101 0.000 1.087 112 L CA 0.835 55.552 54.840 -0.204 0.000 1.033 112 L CB -1.961 40.003 42.059 -0.159 0.000 2.030 112 L HN 0.211 nan 8.230 nan 0.000 0.762 113 F N -0.269 119.698 119.950 0.029 0.000 2.368 113 F HA 0.339 4.866 4.527 0.001 0.000 0.308 113 F C 1.808 177.575 175.800 -0.055 0.000 1.198 113 F CA 0.108 58.104 58.000 -0.006 0.000 1.130 113 F CB 0.445 39.446 39.000 0.001 0.000 1.300 113 F HN -0.218 nan 8.300 nan 0.000 0.537 114 S N -0.605 115.130 115.700 0.059 0.000 2.502 114 S HA 0.318 4.788 4.470 0.001 0.000 0.228 114 S C 0.710 175.187 174.600 -0.204 0.000 1.061 114 S CA 0.188 58.217 58.200 -0.284 0.000 0.935 114 S CB -0.054 62.799 63.200 -0.579 0.000 0.809 114 S HN 0.643 nan 8.310 nan 0.000 0.510 115 A N 2.393 125.177 122.820 -0.061 0.000 2.462 115 A HA 0.497 4.817 4.320 0.001 0.000 0.243 115 A C -0.122 177.463 177.584 0.001 0.000 1.076 115 A CA 0.077 52.105 52.037 -0.015 0.000 0.773 115 A CB -0.171 18.846 19.000 0.029 0.000 1.010 115 A HN 0.498 nan 8.150 nan 0.000 0.493 116 M N 4.113 123.696 119.600 -0.028 0.000 2.114 116 M HA 0.490 4.971 4.480 0.001 0.000 0.332 116 M C -1.599 174.716 176.300 0.026 0.000 1.014 116 M CA -0.467 54.774 55.300 -0.098 0.000 0.956 116 M CB 0.982 33.379 32.600 -0.340 0.000 1.551 116 M HN 0.364 nan 8.290 nan 0.000 0.427 117 V N 6.943 126.937 119.914 0.132 0.000 2.432 117 V HA 0.431 4.551 4.120 0.001 0.000 0.275 117 V C -0.022 176.152 176.094 0.134 0.000 1.043 117 V CA -0.135 62.249 62.300 0.139 0.000 0.925 117 V CB 1.458 33.320 31.823 0.065 0.000 0.985 117 V HN 0.911 nan 8.190 nan 0.000 0.466 118 M N 5.353 125.014 119.600 0.102 0.000 2.142 118 M HA 0.495 4.976 4.480 0.001 0.000 0.299 118 M C -0.280 176.070 176.300 0.083 0.000 0.960 118 M CA -0.550 54.788 55.300 0.062 0.000 0.920 118 M CB 2.198 34.793 32.600 -0.009 0.000 1.541 118 M HN 0.550 nan 8.290 nan 0.000 0.429 119 R N 2.043 122.591 120.500 0.079 0.000 2.543 119 R HA 0.227 4.568 4.340 0.001 0.000 0.277 119 R C -0.162 176.184 176.300 0.076 0.000 1.074 119 R CA -0.065 56.089 56.100 0.089 0.000 1.076 119 R CB 0.730 31.064 30.300 0.056 0.000 0.993 119 R HN 0.487 nan 8.270 nan 0.000 0.459 120 K N 3.481 123.912 120.400 0.053 0.000 2.436 120 K HA 0.032 4.352 4.320 0.001 0.000 0.275 120 K C -1.533 175.139 176.600 0.121 0.000 0.999 120 K CA -0.863 55.481 56.287 0.095 0.000 0.980 120 K CB 0.474 32.917 32.500 -0.095 0.000 0.919 120 K HN 0.447 nan 8.250 nan 0.000 0.484 121 P HA 0.137 nan 4.420 nan 0.000 0.254 121 P C 0.150 177.559 177.300 0.182 0.000 1.620 121 P CA 0.015 63.280 63.100 0.275 0.000 1.050 121 P CB 0.442 32.232 31.700 0.151 0.000 1.539 122 A N 1.159 124.079 122.820 0.167 0.000 2.125 122 A HA -0.194 4.126 4.320 0.001 0.000 0.219 122 A C 2.100 179.751 177.584 0.111 0.000 1.156 122 A CA 1.187 53.292 52.037 0.113 0.000 0.671 122 A CB -1.444 17.602 19.000 0.076 0.000 0.794 122 A HN 0.427 nan 8.150 nan 0.000 0.459 123 H N 0.175 119.207 119.070 -0.064 0.000 2.457 123 H HA -0.095 4.461 4.556 0.001 0.000 0.297 123 H C 1.588 176.935 175.328 0.033 0.000 1.092 123 H CA 1.575 57.515 56.048 -0.180 0.000 1.309 123 H CB -0.940 28.596 29.762 -0.377 0.000 1.382 123 H HN 0.478 nan 8.280 nan 0.000 0.535 124 L N -0.836 120.101 121.223 -0.477 0.000 2.201 124 L HA -0.110 4.231 4.340 0.001 0.000 0.212 124 L C 2.576 179.485 176.870 0.066 0.000 1.105 124 L CA 1.024 55.722 54.840 -0.236 0.000 0.775 124 L CB -0.588 41.342 42.059 -0.216 0.000 0.913 124 L HN 0.100 nan 8.230 nan 0.000 0.440 125 F N 0.812 120.744 119.950 -0.030 0.000 2.163 125 F HA -0.110 4.418 4.527 0.001 0.000 0.297 125 F C 2.154 177.999 175.800 0.076 0.000 1.094 125 F CA 1.207 59.236 58.000 0.047 0.000 1.290 125 F CB -0.218 38.831 39.000 0.080 0.000 1.017 125 F HN -0.132 nan 8.300 nan 0.000 0.483 126 L N -0.324 120.964 121.223 0.109 0.000 2.083 126 L HA -0.257 4.083 4.340 0.001 0.000 0.209 126 L C 2.447 179.373 176.870 0.093 0.000 1.083 126 L CA 1.453 56.351 54.840 0.096 0.000 0.752 126 L CB -0.921 41.272 42.059 0.224 0.000 0.899 126 L HN 0.192 nan 8.230 nan 0.000 0.433 127 Q N -0.136 119.750 119.800 0.143 0.000 2.084 127 Q HA -0.277 4.064 4.340 0.001 0.000 0.202 127 Q C 2.164 178.176 176.000 0.019 0.000 0.978 127 Q CA 1.808 57.675 55.803 0.107 0.000 0.844 127 Q CB -0.160 28.648 28.738 0.116 0.000 0.898 127 Q HN 0.490 nan 8.270 nan 0.000 0.426 128 E N 0.772 120.967 120.200 -0.007 0.000 2.085 128 E HA -0.197 4.154 4.350 0.001 0.000 0.194 128 E C 1.564 178.102 176.600 -0.102 0.000 0.994 128 E CA 0.876 57.265 56.400 -0.018 0.000 0.801 128 E CB 0.015 29.740 29.700 0.042 0.000 0.743 128 E HN 0.309 nan 8.360 nan 0.000 0.453 129 L N 0.484 121.552 121.223 -0.259 0.000 2.599 129 L HA 0.077 4.418 4.340 0.001 0.000 0.230 129 L C 0.319 177.087 176.870 -0.170 0.000 1.141 129 L CA 0.319 54.960 54.840 -0.331 0.000 0.877 129 L CB -0.073 41.647 42.059 -0.565 0.000 1.009 129 L HN 0.127 nan 8.230 nan 0.000 0.447 130 E N 0.321 120.469 120.200 -0.087 0.000 2.476 130 E HA -0.236 4.114 4.350 0.001 0.000 0.251 130 E C -0.049 176.530 176.600 -0.035 0.000 1.130 130 E CA 0.251 56.624 56.400 -0.045 0.000 0.736 130 E CB -1.392 28.282 29.700 -0.042 0.000 1.298 130 E HN 0.471 nan 8.360 nan 0.000 0.400 131 I N 2.038 122.604 120.570 -0.006 0.000 2.352 131 I HA 0.179 4.349 4.170 0.001 0.000 0.290 131 I C -1.433 174.739 176.117 0.092 0.000 1.036 131 I CA -1.859 59.468 61.300 0.044 0.000 1.336 131 I CB 0.422 38.475 38.000 0.089 0.000 1.407 131 I HN -0.132 nan 8.210 nan 0.000 0.497 132 P HA 0.166 nan 4.420 nan 0.000 0.272 132 P C -1.468 175.875 177.300 0.073 0.000 1.223 132 P CA 0.164 63.233 63.100 -0.052 0.000 0.784 132 P CB 0.658 32.331 31.700 -0.045 0.000 0.923 133 Y N -2.899 117.420 120.300 0.032 0.000 2.656 133 Y HA 0.534 5.085 4.550 0.001 0.000 0.334 133 Y C -1.052 174.857 175.900 0.014 0.000 1.179 133 Y CA -1.416 56.703 58.100 0.032 0.000 1.050 133 Y CB 0.705 39.194 38.460 0.048 0.000 1.308 133 Y HN 0.255 nan 8.280 nan 0.000 0.456 134 E N 1.672 122.034 120.200 0.271 0.000 2.134 134 E HA 0.159 4.509 4.350 0.001 0.000 0.278 134 E C -1.394 175.312 176.600 0.176 0.000 0.959 134 E CA -0.867 55.623 56.400 0.151 0.000 0.783 134 E CB 1.280 31.023 29.700 0.071 0.000 1.095 134 E HN 0.476 nan 8.360 nan 0.000 0.399 135 D N 2.996 123.483 120.400 0.145 0.000 2.343 135 D HA 0.008 4.649 4.640 0.001 0.000 0.255 135 D C -0.016 176.201 176.300 -0.139 0.000 1.187 135 D CA 0.186 54.207 54.000 0.036 0.000 0.875 135 D CB 0.838 41.688 40.800 0.084 0.000 1.136 135 D HN 0.366 nan 8.370 nan 0.000 0.469 136 E N 2.256 122.244 120.200 -0.354 0.000 2.624 136 E HA 0.233 4.584 4.350 0.001 0.000 0.210 136 E C 1.113 177.450 176.600 -0.438 0.000 0.997 136 E CA -0.046 56.049 56.400 -0.509 0.000 0.999 136 E CB 0.929 30.003 29.700 -1.045 0.000 1.040 136 E HN 0.801 nan 8.360 nan 0.000 0.469 137 G N 2.124 110.752 108.800 -0.287 0.000 4.045 137 G HA2 -0.280 3.680 3.960 0.001 0.000 0.261 137 G HA3 -0.280 3.680 3.960 0.001 0.000 0.261 137 G C 0.638 175.449 174.900 -0.149 0.000 1.772 137 G CA 0.114 45.111 45.100 -0.170 0.000 1.264 137 G HN 0.230 nan 8.290 nan 0.000 0.609 138 D N 0.959 121.321 120.400 -0.065 0.000 2.347 138 D HA 0.307 4.947 4.640 0.001 0.000 0.213 138 D C 0.767 177.118 176.300 0.086 0.000 0.985 138 D CA 1.614 55.630 54.000 0.025 0.000 0.879 138 D CB 0.092 40.952 40.800 0.101 0.000 0.919 138 D HN 0.663 nan 8.370 nan 0.000 0.526 139 Y N -1.635 118.617 120.300 -0.079 0.000 2.655 139 Y HA 0.553 5.104 4.550 0.001 0.000 0.336 139 Y C -0.726 175.115 175.900 -0.098 0.000 1.154 139 Y CA -1.722 56.328 58.100 -0.084 0.000 1.055 139 Y CB 0.876 39.311 38.460 -0.042 0.000 1.295 139 Y HN -0.234 nan 8.280 nan 0.000 0.465 140 V N -0.604 119.275 119.914 -0.058 0.000 3.074 140 V HA 0.945 5.066 4.120 0.001 0.000 0.314 140 V C -1.497 174.637 176.094 0.067 0.000 1.117 140 V CA -1.228 60.993 62.300 -0.132 0.000 1.014 140 V CB 1.592 33.168 31.823 -0.411 0.000 1.057 140 V HN 0.841 nan 8.190 nan 0.000 0.438 141 V N 2.140 122.112 119.914 0.098 0.000 2.483 141 V HA 0.489 4.609 4.120 0.001 0.000 0.297 141 V C -0.194 175.986 176.094 0.142 0.000 1.027 141 V CA -0.530 61.852 62.300 0.137 0.000 0.855 141 V CB 1.642 33.558 31.823 0.155 0.000 0.995 141 V HN 0.825 nan 8.190 nan 0.000 0.424 142 V N 5.523 125.500 119.914 0.106 0.000 2.498 142 V HA 0.199 4.320 4.120 0.001 0.000 0.279 142 V C 1.422 177.573 176.094 0.094 0.000 1.048 142 V CA -0.450 61.921 62.300 0.118 0.000 0.967 142 V CB 1.298 33.180 31.823 0.098 0.000 0.988 142 V HN 1.047 nan 8.190 nan 0.000 0.473 143 K N 2.913 123.379 120.400 0.109 0.000 2.283 143 K HA -0.071 4.249 4.320 0.001 0.000 0.202 143 K C 0.603 177.273 176.600 0.115 0.000 1.048 143 K CA 1.142 57.486 56.287 0.096 0.000 0.948 143 K CB 0.175 32.731 32.500 0.094 0.000 0.742 143 K HN 0.674 nan 8.250 nan 0.000 0.458 144 H N -1.048 118.056 119.070 0.056 0.000 2.947 144 H HA 0.336 4.892 4.556 0.001 0.000 0.354 144 H C 0.057 175.404 175.328 0.032 0.000 1.085 144 H CA -0.217 55.867 56.048 0.058 0.000 1.253 144 H CB 2.300 32.111 29.762 0.082 0.000 1.757 144 H HN 0.025 nan 8.280 nan 0.000 0.523 145 A N 3.909 126.858 122.820 0.214 0.000 1.948 145 A HA -0.195 4.125 4.320 0.001 0.000 0.220 145 A C 2.245 179.921 177.584 0.153 0.000 1.177 145 A CA 2.147 54.215 52.037 0.051 0.000 0.636 145 A CB -0.693 18.237 19.000 -0.117 0.000 0.815 145 A HN 0.733 nan 8.150 nan 0.000 0.449 146 A N -0.791 122.249 122.820 0.366 0.000 2.019 146 A HA 0.001 4.321 4.320 0.001 0.000 0.219 146 A C 2.071 179.689 177.584 0.056 0.000 1.164 146 A CA 1.653 53.796 52.037 0.177 0.000 0.644 146 A CB -0.486 18.561 19.000 0.078 0.000 0.805 146 A HN 0.726 nan 8.150 nan 0.000 0.449 147 L N -1.474 119.799 121.223 0.083 0.000 2.056 147 L HA -0.044 4.297 4.340 0.001 0.000 0.207 147 L C 2.121 179.003 176.870 0.019 0.000 1.078 147 L CA 2.136 57.008 54.840 0.054 0.000 0.749 147 L CB -0.846 41.268 42.059 0.092 0.000 0.901 147 L HN 0.430 nan 8.230 nan 0.000 0.433 148 F N -0.181 119.717 119.950 -0.087 0.000 2.046 148 F HA -0.249 4.278 4.527 0.001 0.000 0.297 148 F C 2.276 177.967 175.800 -0.181 0.000 1.123 148 F CA 2.107 60.030 58.000 -0.128 0.000 1.199 148 F CB -0.467 38.451 39.000 -0.138 0.000 0.972 148 F HN 0.140 nan 8.300 nan 0.000 0.474 149 I N 0.435 120.812 120.570 -0.323 0.000 2.315 149 I HA -0.215 3.956 4.170 0.001 0.000 0.248 149 I C 2.628 178.459 176.117 -0.477 0.000 1.117 149 I CA 1.744 62.717 61.300 -0.545 0.000 1.404 149 I CB -0.701 36.903 38.000 -0.661 0.000 1.071 149 I HN 0.361 nan 8.210 nan 0.000 0.419 150 S N -1.552 113.957 115.700 -0.319 0.000 2.383 150 S HA -0.157 4.314 4.470 0.001 0.000 0.227 150 S C 1.981 176.492 174.600 -0.148 0.000 1.026 150 S CA 1.547 59.680 58.200 -0.112 0.000 0.981 150 S CB -1.203 62.035 63.200 0.063 0.000 0.818 150 S HN 0.448 nan 8.310 nan 0.000 0.472 151 T N 2.656 117.081 114.554 -0.215 0.000 2.708 151 T HA -0.037 4.314 4.350 0.001 0.000 0.266 151 T C 1.944 176.459 174.700 -0.308 0.000 1.037 151 T CA 1.558 63.520 62.100 -0.230 0.000 1.146 151 T CB -0.666 68.065 68.868 -0.229 0.000 0.865 151 T HN 0.301 nan 8.240 nan 0.000 0.435 152 V N 1.509 121.136 119.914 -0.478 0.000 2.343 152 V HA -0.135 3.985 4.120 0.001 0.000 0.247 152 V C 2.507 178.465 176.094 -0.227 0.000 1.051 152 V CA 1.428 63.456 62.300 -0.454 0.000 1.036 152 V CB -0.801 30.665 31.823 -0.595 0.000 0.654 152 V HN 0.394 nan 8.190 nan 0.000 0.451 153 L N 0.048 121.155 121.223 -0.194 0.000 1.989 153 L HA -0.229 4.111 4.340 0.001 0.000 0.211 153 L C 2.796 179.637 176.870 -0.048 0.000 1.071 153 L CA 2.094 56.883 54.840 -0.085 0.000 0.749 153 L CB -0.663 41.367 42.059 -0.047 0.000 0.890 153 L HN 0.414 nan 8.230 nan 0.000 0.431 154 S N -0.429 115.236 115.700 -0.057 0.000 2.374 154 S HA -0.235 4.235 4.470 0.001 0.000 0.227 154 S C 1.980 176.570 174.600 -0.018 0.000 1.037 154 S CA 1.638 59.819 58.200 -0.031 0.000 1.024 154 S CB -0.050 63.128 63.200 -0.037 0.000 0.861 154 S HN 0.347 nan 8.310 nan 0.000 0.456 155 K N 0.112 120.496 120.400 -0.027 0.000 2.076 155 K HA 0.056 4.376 4.320 0.001 0.000 0.204 155 K C 2.113 178.772 176.600 0.098 0.000 1.051 155 K CA 1.216 57.528 56.287 0.042 0.000 0.949 155 K CB -0.412 32.116 32.500 0.047 0.000 0.726 155 K HN 0.222 nan 8.250 nan 0.000 0.443 156 V N 2.228 122.202 119.914 0.101 0.000 2.287 156 V HA -0.241 3.879 4.120 0.001 0.000 0.248 156 V C 2.196 178.307 176.094 0.028 0.000 1.053 156 V CA 1.681 64.037 62.300 0.095 0.000 1.027 156 V CB -0.418 31.453 31.823 0.081 0.000 0.646 156 V HN 0.276 nan 8.190 nan 0.000 0.447 157 L N -0.716 120.511 121.223 0.007 0.000 2.291 157 L HA -0.161 4.179 4.340 0.001 0.000 0.214 157 L C 2.527 179.390 176.870 -0.011 0.000 1.120 157 L CA 1.132 55.963 54.840 -0.015 0.000 0.799 157 L CB -0.509 41.541 42.059 -0.016 0.000 0.925 157 L HN 0.387 nan 8.230 nan 0.000 0.446 158 Q N -0.010 119.791 119.800 0.003 0.000 2.364 158 Q HA -0.008 4.332 4.340 0.001 0.000 0.207 158 Q C 0.474 176.473 176.000 -0.001 0.000 0.970 158 Q CA 0.380 56.185 55.803 0.003 0.000 0.888 158 Q CB 0.060 28.804 28.738 0.010 0.000 0.951 158 Q HN 0.465 nan 8.270 nan 0.000 0.469 159 L N 2.327 123.548 121.223 -0.003 0.000 2.426 159 L HA 0.037 4.377 4.340 0.001 0.000 0.271 159 L C -1.182 175.684 176.870 -0.007 0.000 1.169 159 L CA -1.213 53.621 54.840 -0.011 0.000 0.836 159 L CB 0.135 42.181 42.059 -0.021 0.000 1.112 159 L HN 0.013 nan 8.230 nan 0.000 0.465 160 P HA -0.098 nan 4.420 nan 0.000 0.221 160 P C 0.358 177.676 177.300 0.030 0.000 1.150 160 P CA 1.178 64.280 63.100 0.003 0.000 0.800 160 P CB 0.315 32.008 31.700 -0.011 0.000 0.787 161 N N -0.489 118.235 118.700 0.039 0.000 2.282 161 N HA 0.138 4.878 4.740 0.001 0.000 0.240 161 N C -0.499 175.125 175.510 0.190 0.000 1.182 161 N CA -0.046 53.071 53.050 0.112 0.000 0.874 161 N CB 1.423 39.923 38.487 0.021 0.000 1.126 161 N HN -0.000 nan 8.380 nan 0.000 0.516 162 V N 1.286 121.241 119.914 0.069 0.000 2.439 162 V HA 0.306 4.426 4.120 0.001 0.000 0.282 162 V C 0.152 176.119 176.094 -0.213 0.000 1.039 162 V CA -0.502 61.772 62.300 -0.043 0.000 0.913 162 V CB 1.799 33.592 31.823 -0.050 0.000 0.983 162 V HN 0.014 nan 8.190 nan 0.000 0.460 163 K N 4.408 124.493 120.400 -0.525 0.000 2.426 163 K HA 0.589 4.909 4.320 0.001 0.000 0.254 163 K C -1.452 174.776 176.600 -0.620 0.000 0.936 163 K CA -0.550 55.258 56.287 -0.798 0.000 0.801 163 K CB 1.597 33.087 32.500 -1.683 0.000 1.139 163 K HN 0.481 nan 8.250 nan 0.000 0.424 164 L N 5.590 126.540 121.223 -0.456 0.000 2.259 164 L HA 0.513 4.854 4.340 0.001 0.000 0.288 164 L C -1.493 175.209 176.870 -0.281 0.000 1.051 164 L CA -0.016 54.662 54.840 -0.270 0.000 0.824 164 L CB -0.051 41.939 42.059 -0.115 0.000 1.206 164 L HN 0.592 nan 8.230 nan 0.000 0.429 165 F N 5.333 125.240 119.950 -0.072 0.000 2.499 165 F HA 0.321 4.849 4.527 0.001 0.000 0.353 165 F C 0.700 176.536 175.800 0.059 0.000 1.196 165 F CA -0.803 57.202 58.000 0.008 0.000 1.244 165 F CB -0.532 38.430 39.000 -0.063 0.000 1.577 165 F HN 0.607 nan 8.300 nan 0.000 0.614 166 N N 1.081 119.922 118.700 0.236 0.000 2.381 166 N HA 0.343 5.083 4.740 0.001 0.000 0.254 166 N C 0.847 176.507 175.510 0.250 0.000 1.264 166 N CA 0.236 53.403 53.050 0.194 0.000 0.942 166 N CB 0.667 39.237 38.487 0.138 0.000 1.190 166 N HN 0.525 nan 8.380 nan 0.000 0.495 167 A N -2.071 120.868 122.820 0.198 0.000 2.816 167 A HA -0.163 4.157 4.320 0.001 0.000 0.270 167 A C -0.144 177.623 177.584 0.305 0.000 1.413 167 A CA 1.411 53.583 52.037 0.225 0.000 0.866 167 A CB -2.436 16.681 19.000 0.196 0.000 1.032 167 A HN 0.840 nan 8.150 nan 0.000 0.642 168 T N -0.674 113.997 114.554 0.196 0.000 2.886 168 T HA 0.535 4.885 4.350 0.001 0.000 0.292 168 T C -0.561 174.099 174.700 -0.067 0.000 1.012 168 T CA 0.224 62.369 62.100 0.076 0.000 0.982 168 T CB 1.817 70.701 68.868 0.027 0.000 1.018 168 T HN 1.174 nan 8.240 nan 0.000 0.451 169 C N 3.907 123.098 119.300 -0.180 0.000 2.396 169 C HA 0.674 5.134 4.460 0.001 0.000 0.321 169 C C -0.065 174.659 174.990 -0.443 0.000 1.233 169 C CA -0.430 58.358 59.018 -0.382 0.000 1.440 169 C CB -0.226 27.208 27.740 -0.509 0.000 2.110 169 C HN 0.789 nan 8.230 nan 0.000 0.473 170 V N 7.197 126.796 119.914 -0.526 0.000 2.479 170 V HA 0.133 4.253 4.120 0.001 0.000 0.281 170 V C 1.105 176.686 176.094 -0.856 0.000 1.031 170 V CA 0.792 62.764 62.300 -0.548 0.000 1.038 170 V CB 0.810 32.358 31.823 -0.458 0.000 0.981 170 V HN 0.990 nan 8.190 nan 0.000 0.478 171 E N 2.280 122.192 120.200 -0.480 0.000 2.511 171 E HA 0.281 4.631 4.350 0.001 0.000 0.209 171 E C 0.049 176.750 176.600 0.169 0.000 0.986 171 E CA -0.290 55.949 56.400 -0.268 0.000 0.974 171 E CB 0.925 30.557 29.700 -0.113 0.000 1.030 171 E HN 0.623 nan 8.360 nan 0.000 0.490 172 D N -0.092 120.399 120.400 0.151 0.000 2.725 172 D HA 0.338 4.978 4.640 0.001 0.000 0.292 172 D C -1.516 174.891 176.300 0.179 0.000 1.288 172 D CA -0.614 53.545 54.000 0.266 0.000 0.784 172 D CB 1.509 42.385 40.800 0.127 0.000 1.308 172 D HN 0.009 nan 8.370 nan 0.000 0.429 173 L N 0.814 122.119 121.223 0.136 0.000 2.334 173 L HA 0.571 4.911 4.340 0.001 0.000 0.275 173 L C -0.018 176.874 176.870 0.036 0.000 1.036 173 L CA -1.117 53.771 54.840 0.079 0.000 0.807 173 L CB 1.865 43.967 42.059 0.071 0.000 1.231 173 L HN 0.115 nan 8.230 nan 0.000 0.438 174 V N 1.140 121.064 119.914 0.017 0.000 2.498 174 V HA 0.406 4.527 4.120 0.001 0.000 0.279 174 V C 0.464 176.559 176.094 0.002 0.000 1.048 174 V CA -0.301 61.994 62.300 -0.008 0.000 0.967 174 V CB 1.131 32.933 31.823 -0.035 0.000 0.988 174 V HN 0.954 nan 8.190 nan 0.000 0.473 175 T N 3.354 117.903 114.554 -0.009 0.000 2.907 175 T HA 0.776 5.127 4.350 0.001 0.000 0.290 175 T C -0.546 174.148 174.700 -0.010 0.000 1.066 175 T CA -1.107 60.997 62.100 0.007 0.000 1.012 175 T CB 2.504 71.382 68.868 0.016 0.000 1.184 175 T HN 0.434 nan 8.240 nan 0.000 0.522 176 R N 0.191 120.703 120.500 0.021 0.000 2.912 176 R HA 0.640 4.980 4.340 0.001 0.000 0.262 176 R C -2.871 173.449 176.300 0.033 0.000 1.057 176 R CA -2.340 53.775 56.100 0.025 0.000 0.981 176 R CB 0.639 30.984 30.300 0.075 0.000 1.201 176 R HN 0.502 nan 8.270 nan 0.000 0.484 177 P HA 0.123 nan 4.420 nan 0.000 0.268 177 P C -2.287 175.031 177.300 0.030 0.000 1.208 177 P CA -0.781 62.335 63.100 0.027 0.000 0.777 177 P CB -0.269 31.446 31.700 0.025 0.000 0.875 178 P HA -0.005 nan 4.420 nan 0.000 0.266 178 P C -0.660 176.650 177.300 0.017 0.000 1.186 178 P CA 0.934 64.046 63.100 0.019 0.000 0.767 178 P CB -0.001 31.708 31.700 0.015 0.000 0.820 179 T N 0.555 115.117 114.554 0.012 0.000 0.732 179 T HA 0.200 4.551 4.350 0.001 0.000 0.754 179 T C 0.010 174.712 174.700 0.002 0.000 0.989 179 T CA 1.235 63.338 62.100 0.004 0.000 3.981 179 T CB -1.741 67.127 68.868 0.001 0.000 2.250 179 T HN 0.746 nan 8.240 nan 0.000 0.392 180 E N -1.550 118.644 120.200 -0.009 0.000 3.279 180 E HA 0.541 4.892 4.350 0.001 0.000 0.132 180 E C -0.303 176.277 176.600 -0.033 0.000 0.907 180 E CA 0.610 56.999 56.400 -0.017 0.000 1.491 180 E CB -0.239 29.453 29.700 -0.015 0.000 1.021 180 E HN 1.309 nan 8.360 nan 0.000 0.390 181 K N -0.522 119.857 120.400 -0.036 0.000 2.395 181 K HA 1.026 5.347 4.320 0.001 0.000 0.247 181 K C 0.551 177.135 176.600 -0.026 0.000 0.973 181 K CA -0.391 55.880 56.287 -0.026 0.000 0.828 181 K CB 1.614 34.098 32.500 -0.027 0.000 1.272 181 K HN 1.832 nan 8.250 nan 0.000 0.439 182 G N -0.132 108.660 108.800 -0.013 0.000 2.334 182 G HA2 0.179 4.140 3.960 0.001 0.000 0.566 182 G HA3 0.179 4.140 3.960 0.001 0.000 0.566 182 G C 0.395 175.303 174.900 0.014 0.000 1.413 182 G CA 0.598 45.696 45.100 -0.003 0.000 0.993 182 G HN 1.121 nan 8.290 nan 0.000 0.642 183 E N -0.873 119.341 120.200 0.024 0.000 2.038 183 E HA -0.006 4.344 4.350 0.001 0.000 0.195 183 E C 1.245 177.865 176.600 0.033 0.000 1.000 183 E CA 2.027 58.444 56.400 0.027 0.000 0.803 183 E CB -0.033 29.686 29.700 0.030 0.000 0.750 183 E HN 0.728 nan 8.360 nan 0.000 0.448 184 V N 1.121 121.064 119.914 0.049 0.000 2.439 184 V HA 0.334 4.454 4.120 0.001 0.000 0.282 184 V C -0.333 175.788 176.094 0.046 0.000 1.039 184 V CA -0.319 62.010 62.300 0.048 0.000 0.913 184 V CB 1.638 33.495 31.823 0.057 0.000 0.983 184 V HN 0.165 nan 8.190 nan 0.000 0.460 185 T N 4.154 118.732 114.554 0.040 0.000 2.864 185 T HA 0.436 4.786 4.350 0.001 0.000 0.299 185 T C -0.298 174.438 174.700 0.060 0.000 1.011 185 T CA -0.436 61.687 62.100 0.039 0.000 0.975 185 T CB 1.320 70.216 68.868 0.047 0.000 0.962 185 T HN 0.686 nan 8.240 nan 0.000 0.448 186 V N 1.066 121.016 119.914 0.061 0.000 2.607 186 V HA 0.901 5.022 4.120 0.001 0.000 0.289 186 V C 0.574 176.797 176.094 0.214 0.000 1.053 186 V CA -0.405 61.954 62.300 0.098 0.000 0.996 186 V CB 1.032 32.899 31.823 0.073 0.000 0.995 186 V HN 0.972 nan 8.190 nan 0.000 0.476 187 A N 2.547 125.470 122.820 0.171 0.000 2.704 187 A HA 0.859 5.179 4.320 0.001 0.000 0.260 187 A C 0.793 178.424 177.584 0.079 0.000 1.144 187 A CA 0.406 52.556 52.037 0.188 0.000 0.985 187 A CB -0.057 18.912 19.000 -0.051 0.000 1.256 187 A HN 2.284 nan 8.150 nan 0.000 0.598 188 G N -1.186 107.656 108.800 0.071 0.000 2.343 188 G HA2 0.533 4.493 3.960 0.001 0.000 0.289 188 G HA3 0.533 4.493 3.960 0.001 0.000 0.289 188 G C -1.084 173.826 174.900 0.017 0.000 1.295 188 G CA 0.289 45.408 45.100 0.032 0.000 0.869 188 G HN 1.515 nan 8.290 nan 0.000 0.522 189 V N -2.756 117.152 119.914 -0.010 0.000 3.040 189 V HA 0.918 5.038 4.120 0.001 0.000 0.312 189 V C -0.333 175.724 176.094 -0.062 0.000 1.115 189 V CA -1.141 61.144 62.300 -0.025 0.000 0.998 189 V CB 1.662 33.459 31.823 -0.043 0.000 1.042 189 V HN 1.144 nan 8.190 nan 0.000 0.433 190 V N 2.673 122.548 119.914 -0.066 0.000 2.398 190 V HA 0.732 4.852 4.120 0.001 0.000 0.286 190 V C 0.454 176.458 176.094 -0.149 0.000 1.026 190 V CA 0.355 62.601 62.300 -0.089 0.000 0.868 190 V CB 1.407 33.203 31.823 -0.046 0.000 0.982 190 V HN 1.253 nan 8.190 nan 0.000 0.443 191 T N 1.476 115.920 114.554 -0.185 0.000 2.907 191 T HA 0.717 5.068 4.350 0.001 0.000 0.292 191 T C -0.686 173.857 174.700 -0.261 0.000 1.043 191 T CA -0.814 61.137 62.100 -0.249 0.000 1.003 191 T CB 2.546 71.230 68.868 -0.307 0.000 1.084 191 T HN 0.504 nan 8.240 nan 0.000 0.483 192 N N -0.611 117.924 118.700 -0.274 0.000 2.825 192 N HA 0.330 5.070 4.740 0.001 0.000 0.253 192 N C -1.649 173.722 175.510 -0.232 0.000 1.426 192 N CA -0.996 51.886 53.050 -0.279 0.000 0.851 192 N CB 1.460 39.870 38.487 -0.129 0.000 1.470 192 N HN 0.815 nan 8.380 nan 0.000 0.517 193 W N 0.899 122.180 121.300 -0.030 0.000 2.223 193 W HA 0.084 4.745 4.660 0.001 0.000 0.334 193 W C 1.763 178.277 176.519 -0.007 0.000 1.334 193 W CA -0.297 57.042 57.345 -0.011 0.000 1.246 193 W CB 0.137 29.599 29.460 0.002 0.000 1.184 193 W HN 0.438 nan 8.180 nan 0.000 0.563 194 T N 2.486 117.194 114.554 0.257 0.000 2.684 194 T HA -0.251 4.099 4.350 0.001 0.000 0.267 194 T C 1.824 176.648 174.700 0.206 0.000 1.036 194 T CA 1.312 63.524 62.100 0.188 0.000 1.148 194 T CB -0.307 68.681 68.868 0.201 0.000 0.863 194 T HN 0.377 nan 8.240 nan 0.000 0.436 195 L N 0.681 122.014 121.223 0.185 0.000 2.191 195 L HA -0.088 4.253 4.340 0.001 0.000 0.212 195 L C 2.585 179.532 176.870 0.129 0.000 1.103 195 L CA 0.653 55.570 54.840 0.129 0.000 0.769 195 L CB -0.644 41.456 42.059 0.069 0.000 0.908 195 L HN 0.163 nan 8.230 nan 0.000 0.438 196 V N -0.737 119.280 119.914 0.172 0.000 2.270 196 V HA -0.255 3.866 4.120 0.001 0.000 0.245 196 V C 2.520 178.683 176.094 0.116 0.000 1.043 196 V CA 2.325 64.713 62.300 0.146 0.000 1.014 196 V CB -0.714 31.221 31.823 0.187 0.000 0.645 196 V HN 0.455 nan 8.190 nan 0.000 0.447 197 T N -0.226 114.400 114.554 0.120 0.000 2.759 197 T HA -0.274 4.077 4.350 0.001 0.000 0.269 197 T C 1.669 176.459 174.700 0.149 0.000 1.042 197 T CA 1.526 63.697 62.100 0.118 0.000 1.140 197 T CB -0.287 68.643 68.868 0.103 0.000 0.864 197 T HN 0.557 nan 8.240 nan 0.000 0.455 198 Q N 0.343 120.239 119.800 0.160 0.000 2.403 198 Q HA 0.344 4.684 4.340 0.001 0.000 0.203 198 Q C 0.897 176.944 176.000 0.078 0.000 0.932 198 Q CA -0.231 55.645 55.803 0.123 0.000 0.945 198 Q CB 0.212 29.019 28.738 0.116 0.000 1.045 198 Q HN 0.392 nan 8.270 nan 0.000 0.511 199 A N 0.922 123.788 122.820 0.077 0.000 3.037 199 A HA 0.312 4.633 4.320 0.001 0.000 0.272 199 A C -0.074 177.537 177.584 0.044 0.000 1.723 199 A CA -0.216 51.855 52.037 0.056 0.000 1.413 199 A CB -1.252 17.783 19.000 0.058 0.000 1.112 199 A HN 0.540 nan 8.150 nan 0.000 0.606 200 H N 0.418 119.510 119.070 0.037 0.000 2.742 200 H HA 0.569 5.125 4.556 0.001 0.000 0.302 200 H C 0.619 175.960 175.328 0.022 0.000 1.069 200 H CA -0.375 55.691 56.048 0.028 0.000 1.446 200 H CB 1.201 30.978 29.762 0.024 0.000 1.462 200 H HN 1.089 nan 8.280 nan 0.000 0.499 201 G N 2.302 111.114 108.800 0.020 0.000 4.412 201 G HA2 0.562 4.522 3.960 0.001 0.000 0.262 201 G HA3 0.562 4.522 3.960 0.001 0.000 0.262 201 G C 0.595 175.508 174.900 0.020 0.000 1.142 201 G CA 0.458 45.571 45.100 0.022 0.000 0.783 201 G HN 1.154 nan 8.290 nan 0.000 0.533 202 T N -0.402 114.165 114.554 0.022 0.000 2.701 202 T HA 0.453 4.804 4.350 0.001 0.000 0.303 202 T C 0.727 175.440 174.700 0.022 0.000 1.030 202 T CA 0.144 62.256 62.100 0.020 0.000 1.010 202 T CB 0.219 69.100 68.868 0.022 0.000 1.007 202 T HN 0.561 nan 8.240 nan 0.000 0.532 203 Q N -0.276 119.535 119.800 0.019 0.000 2.618 203 Q HA 0.168 4.509 4.340 0.001 0.000 0.344 203 Q C -0.441 175.573 176.000 0.023 0.000 1.073 203 Q CA 0.472 56.287 55.803 0.019 0.000 1.105 203 Q CB -0.599 28.150 28.738 0.017 0.000 1.028 203 Q HN 0.754 nan 8.270 nan 0.000 0.397 207 D N 4.917 125.325 120.400 0.012 0.000 2.419 207 D HA 0.224 4.864 4.640 0.001 0.000 0.236 207 D C -1.846 174.439 176.300 -0.026 0.000 1.165 207 D CA 0.377 54.374 54.000 -0.004 0.000 0.882 207 D CB 0.683 41.479 40.800 -0.007 0.000 1.201 207 D HN 0.233 nan 8.370 nan 0.000 0.443 208 P HA 0.207 nan 4.420 nan 0.000 0.284 208 P C -0.646 176.592 177.300 -0.103 0.000 1.292 208 P CA -0.643 62.405 63.100 -0.086 0.000 0.800 208 P CB 0.942 32.594 31.700 -0.080 0.000 1.188 209 N N -1.307 117.300 118.700 -0.155 0.000 2.671 209 N HA 0.498 5.239 4.740 0.001 0.000 0.303 209 N C -1.357 174.067 175.510 -0.144 0.000 1.277 209 N CA -0.685 52.273 53.050 -0.154 0.000 0.933 209 N CB 1.174 39.529 38.487 -0.220 0.000 1.190 209 N HN 0.090 nan 8.380 nan 0.000 0.600 210 V N 1.130 120.965 119.914 -0.131 0.000 2.841 210 V HA 0.530 4.650 4.120 0.001 0.000 0.310 210 V C -0.552 175.474 176.094 -0.114 0.000 1.090 210 V CA -0.659 61.575 62.300 -0.110 0.000 0.930 210 V CB 1.996 33.773 31.823 -0.078 0.000 1.014 210 V HN 0.474 nan 8.190 nan 0.000 0.425 211 I N 2.843 123.352 120.570 -0.101 0.000 2.465 211 I HA 0.495 4.665 4.170 0.001 0.000 0.291 211 I C -0.147 175.952 176.117 -0.030 0.000 1.014 211 I CA -0.394 60.865 61.300 -0.069 0.000 1.093 211 I CB 1.993 39.947 38.000 -0.076 0.000 1.267 211 I HN 0.666 nan 8.210 nan 0.000 0.431 212 E N 6.156 126.349 120.200 -0.011 0.000 2.214 212 E HA 0.531 4.881 4.350 0.001 0.000 0.274 212 E C -1.202 175.424 176.600 0.043 0.000 0.977 212 E CA -0.725 55.675 56.400 0.001 0.000 0.827 212 E CB 1.596 31.289 29.700 -0.013 0.000 1.130 212 E HN 0.479 nan 8.360 nan 0.000 0.394 213 L N 2.430 123.696 121.223 0.072 0.000 2.395 213 L HA 0.375 4.716 4.340 0.001 0.000 0.269 213 L C 0.409 177.308 176.870 0.048 0.000 1.133 213 L CA -0.656 54.233 54.840 0.083 0.000 0.812 213 L CB 1.191 43.322 42.059 0.120 0.000 1.125 213 L HN 0.656 nan 8.230 nan 0.000 0.452 214 A N 1.553 124.383 122.820 0.016 0.000 2.531 214 A HA 0.432 4.752 4.320 0.001 0.000 0.236 214 A C 1.008 178.474 177.584 -0.195 0.000 1.062 214 A CA 0.736 52.760 52.037 -0.022 0.000 0.760 214 A CB -0.059 18.965 19.000 0.040 0.000 0.995 214 A HN 1.084 nan 8.150 nan 0.000 0.501 215 G N -0.154 108.532 108.800 -0.191 0.000 2.198 215 G HA2 -0.080 3.880 3.960 0.001 0.000 0.156 215 G HA3 -0.080 3.880 3.960 0.001 0.000 0.156 215 G C -0.311 174.246 174.900 -0.572 0.000 1.012 215 G CA -0.004 44.855 45.100 -0.402 0.000 0.692 215 G HN 0.750 nan 8.290 nan 0.000 0.492 216 Y N 0.785 121.044 120.300 -0.067 0.000 2.524 216 Y HA 0.667 5.217 4.550 0.001 0.000 0.344 216 Y C 0.775 176.665 175.900 -0.017 0.000 1.012 216 Y CA -0.987 57.096 58.100 -0.029 0.000 1.068 216 Y CB 1.423 39.866 38.460 -0.028 0.000 1.249 216 Y HN -0.008 nan 8.280 nan 0.000 0.468 217 K N 0.683 121.175 120.400 0.154 0.000 2.102 217 K HA 0.193 4.514 4.320 0.001 0.000 0.244 217 K C 0.407 177.054 176.600 0.079 0.000 1.021 217 K CA -0.712 55.626 56.287 0.084 0.000 0.913 217 K CB 0.535 33.072 32.500 0.062 0.000 1.062 217 K HN 0.626 nan 8.250 nan 0.000 0.485 218 N N 1.750 120.478 118.700 0.047 0.000 2.520 218 N HA -0.135 4.605 4.740 0.001 0.000 0.185 218 N C 0.585 176.112 175.510 0.029 0.000 1.068 218 N CA 1.092 54.162 53.050 0.033 0.000 0.911 218 N CB -0.061 38.439 38.487 0.022 0.000 0.961 218 N HN 0.583 nan 8.380 nan 0.000 0.446 219 D N -0.870 119.552 120.400 0.036 0.000 2.340 219 D HA 0.067 4.707 4.640 0.001 0.000 0.220 219 D C 1.218 177.537 176.300 0.033 0.000 1.039 219 D CA 0.510 54.528 54.000 0.030 0.000 0.866 219 D CB -0.190 40.629 40.800 0.030 0.000 0.913 219 D HN 0.175 nan 8.370 nan 0.000 0.523 220 G N 0.149 108.976 108.800 0.046 0.000 2.176 220 G HA2 -0.255 3.706 3.960 0.001 0.000 0.253 220 G HA3 -0.255 3.706 3.960 0.001 0.000 0.253 220 G C 0.449 175.405 174.900 0.093 0.000 0.979 220 G CA 0.547 45.661 45.100 0.024 0.000 0.641 220 G HN 0.790 nan 8.290 nan 0.000 0.530 221 T N -1.811 112.839 114.554 0.159 0.000 2.934 221 T HA 0.682 5.032 4.350 0.001 0.000 0.283 221 T C 0.316 175.206 174.700 0.318 0.000 1.005 221 T CA -0.286 61.944 62.100 0.216 0.000 1.041 221 T CB 2.226 71.163 68.868 0.115 0.000 1.042 221 T HN 0.587 nan 8.240 nan 0.000 0.505 222 R N 1.126 121.791 120.500 0.274 0.000 2.585 222 R HA 0.154 4.494 4.340 0.001 0.000 0.275 222 R C -0.586 175.691 176.300 -0.038 0.000 1.018 222 R CA 0.132 56.227 56.100 -0.008 0.000 1.072 222 R CB -0.103 30.195 30.300 -0.003 0.000 0.953 222 R HN 0.791 nan 8.270 nan 0.000 0.419 223 D N 4.903 125.226 120.400 -0.127 0.000 2.460 223 D HA 0.100 4.741 4.640 0.001 0.000 0.232 223 D C 0.527 176.784 176.300 -0.073 0.000 1.079 223 D CA -0.473 53.486 54.000 -0.068 0.000 0.864 223 D CB 0.722 41.488 40.800 -0.056 0.000 1.048 223 D HN 0.404 nan 8.370 nan 0.000 0.523 224 L N 2.825 124.023 121.223 -0.041 0.000 2.456 224 L HA -0.085 4.256 4.340 0.001 0.000 0.224 224 L C 2.014 178.868 176.870 -0.027 0.000 1.148 224 L CA 1.059 55.881 54.840 -0.031 0.000 0.825 224 L CB -1.310 40.738 42.059 -0.017 0.000 0.937 224 L HN 0.484 nan 8.230 nan 0.000 0.450 225 S N -2.044 113.641 115.700 -0.026 0.000 2.603 225 S HA 0.022 4.493 4.470 0.001 0.000 0.220 225 S C 0.811 175.397 174.600 -0.023 0.000 0.967 225 S CA -0.094 58.093 58.200 -0.021 0.000 0.920 225 S CB 0.115 63.306 63.200 -0.016 0.000 0.773 225 S HN 0.464 nan 8.310 nan 0.000 0.529 226 Q N 0.786 120.567 119.800 -0.032 0.000 2.342 226 Q HA 0.449 4.789 4.340 0.001 0.000 0.267 226 Q C -1.257 174.734 176.000 -0.015 0.000 1.038 226 Q CA -0.815 54.972 55.803 -0.025 0.000 0.832 226 Q CB 1.813 30.528 28.738 -0.038 0.000 1.323 226 Q HN 0.108 nan 8.270 nan 0.000 0.448 227 K N 1.862 122.272 120.400 0.016 0.000 2.451 227 K HA -0.013 4.308 4.320 0.001 0.000 0.280 227 K C -0.311 176.359 176.600 0.115 0.000 1.020 227 K CA 0.088 56.395 56.287 0.033 0.000 1.008 227 K CB 0.254 32.788 32.500 0.056 0.000 0.917 227 K HN 0.408 nan 8.250 nan 0.000 0.478 228 H N 2.327 121.430 119.070 0.054 0.000 2.764 228 H HA 0.149 4.705 4.556 0.001 0.000 0.341 228 H C 0.373 175.811 175.328 0.184 0.000 1.072 228 H CA 0.439 56.526 56.048 0.065 0.000 1.444 228 H CB 0.733 30.506 29.762 0.018 0.000 1.458 228 H HN 0.835 nan 8.280 nan 0.000 0.572 229 G N 2.475 111.389 108.800 0.190 0.000 2.684 229 G HA2 0.366 4.326 3.960 0.001 0.000 0.255 229 G HA3 0.366 4.326 3.960 0.001 0.000 0.255 229 G C -0.244 174.872 174.900 0.360 0.000 1.219 229 G CA 0.144 45.455 45.100 0.352 0.000 0.901 229 G HN 0.593 nan 8.290 nan 0.000 0.548 230 V N -1.714 118.370 119.914 0.283 0.000 3.040 230 V HA 0.768 4.889 4.120 0.001 0.000 0.312 230 V C -0.365 175.813 176.094 0.139 0.000 1.115 230 V CA -1.302 61.099 62.300 0.168 0.000 0.998 230 V CB 1.863 33.696 31.823 0.017 0.000 1.042 230 V HN 0.618 nan 8.190 nan 0.000 0.433 231 I N 3.329 123.970 120.570 0.119 0.000 2.412 231 I HA 0.531 4.701 4.170 0.001 0.000 0.296 231 I C -0.925 175.204 176.117 0.020 0.000 0.987 231 I CA -0.695 60.634 61.300 0.050 0.000 1.180 231 I CB 1.801 39.808 38.000 0.012 0.000 1.340 231 I HN 0.589 nan 8.210 nan 0.000 0.455 232 L N 6.079 127.289 121.223 -0.021 0.000 2.319 232 L HA 0.468 4.808 4.340 0.001 0.000 0.281 232 L C -0.351 176.474 176.870 -0.076 0.000 1.005 232 L CA 0.183 54.994 54.840 -0.047 0.000 0.828 232 L CB 1.588 43.634 42.059 -0.021 0.000 1.227 232 L HN 0.518 nan 8.230 nan 0.000 0.415 233 S N 2.606 118.190 115.700 -0.193 0.000 2.438 233 S HA 0.626 5.096 4.470 0.001 0.000 0.293 233 S C 0.196 174.859 174.600 0.106 0.000 1.141 233 S CA 0.011 58.175 58.200 -0.060 0.000 1.080 233 S CB 0.200 63.344 63.200 -0.093 0.000 0.978 233 S HN 0.778 nan 8.310 nan 0.000 0.479 234 T N 0.765 115.392 114.554 0.120 0.000 3.732 234 T HA 0.190 4.540 4.350 0.001 0.000 0.234 234 T C 0.707 175.489 174.700 0.136 0.000 1.146 234 T CA -0.358 61.827 62.100 0.143 0.000 1.454 234 T CB -0.273 68.662 68.868 0.112 0.000 0.910 234 T HN 0.559 nan 8.240 nan 0.000 0.640 235 T N -1.372 113.279 114.554 0.162 0.000 3.144 235 T HA 0.542 4.892 4.350 0.001 0.000 0.249 235 T C 1.395 176.173 174.700 0.130 0.000 1.089 235 T CA 0.206 62.398 62.100 0.153 0.000 0.989 235 T CB -0.479 68.507 68.868 0.197 0.000 0.992 235 T HN 1.360 nan 8.240 nan 0.000 0.540 236 G N 2.503 111.373 108.800 0.116 0.000 2.698 236 G HA2 -0.249 3.712 3.960 0.001 0.000 0.233 236 G HA3 -0.249 3.712 3.960 0.001 0.000 0.233 236 G C 0.124 175.070 174.900 0.077 0.000 1.352 236 G CA 0.361 45.501 45.100 0.067 0.000 0.879 236 G HN 0.929 nan 8.290 nan 0.000 0.567 237 H N -1.605 117.501 119.070 0.061 0.000 2.592 237 H HA 0.603 5.159 4.556 0.001 0.000 0.265 237 H C 0.891 176.248 175.328 0.048 0.000 0.955 237 H CA 1.942 58.014 56.048 0.041 0.000 1.175 237 H CB 0.020 29.789 29.762 0.012 0.000 1.433 237 H HN 1.285 nan 8.280 nan 0.000 0.537 238 D N -0.917 119.318 120.400 -0.276 0.000 2.921 238 D HA 0.609 5.249 4.640 0.001 0.000 0.329 238 D C 0.584 176.835 176.300 -0.082 0.000 1.293 238 D CA -0.548 53.371 54.000 -0.134 0.000 0.964 238 D CB 0.370 41.080 40.800 -0.150 0.000 1.435 238 D HN 0.873 nan 8.370 nan 0.000 0.548 239 G N -0.974 107.792 108.800 -0.055 0.000 2.685 239 G HA2 0.065 4.025 3.960 0.001 0.000 0.387 239 G HA3 0.065 4.025 3.960 0.001 0.000 0.387 239 G C -1.460 173.384 174.900 -0.093 0.000 1.324 239 G CA 0.417 45.487 45.100 -0.050 0.000 0.878 239 G HN 0.900 nan 8.290 nan 0.000 0.527 240 P HA 0.032 nan 4.420 nan 0.000 0.215 240 P C 0.888 177.836 177.300 -0.588 0.000 1.153 240 P CA 1.707 64.527 63.100 -0.466 0.000 0.853 240 P CB -0.056 31.216 31.700 -0.713 0.000 0.788 241 F N -0.646 119.346 119.950 0.070 0.000 2.809 241 F HA 0.707 5.235 4.527 0.001 0.000 0.347 241 F C 1.013 176.874 175.800 0.100 0.000 1.306 241 F CA -0.103 57.967 58.000 0.116 0.000 1.084 241 F CB -0.363 38.699 39.000 0.104 0.000 1.761 241 F HN 0.026 nan 8.300 nan 0.000 0.485 242 G N -1.108 107.911 108.800 0.364 0.000 3.014 242 G HA2 0.495 4.455 3.960 0.001 0.000 0.683 242 G HA3 0.495 4.455 3.960 0.001 0.000 0.683 242 G C -0.096 174.925 174.900 0.202 0.000 1.271 242 G CA -0.604 44.620 45.100 0.206 0.000 0.843 242 G HN 1.908 nan 8.290 nan 0.000 0.612 243 A N 0.614 123.542 122.820 0.179 0.000 2.748 243 A HA -0.176 4.144 4.320 0.001 0.000 0.297 243 A C 1.471 179.152 177.584 0.161 0.000 1.508 243 A CA 1.771 53.899 52.037 0.150 0.000 0.799 243 A CB -1.857 17.194 19.000 0.085 0.000 1.011 243 A HN 2.231 nan 8.150 nan 0.000 0.500 244 F N -0.472 119.550 119.950 0.119 0.000 2.069 244 F HA -0.234 4.293 4.527 0.001 0.000 0.298 244 F C 2.401 178.256 175.800 0.092 0.000 1.113 244 F CA 2.877 60.939 58.000 0.103 0.000 1.214 244 F CB -0.375 38.673 39.000 0.079 0.000 0.978 244 F HN 0.459 nan 8.300 nan 0.000 0.474 245 C N 0.357 119.805 119.300 0.247 0.000 2.446 245 C HA 0.084 4.544 4.460 0.001 0.000 0.279 245 C C 3.091 178.157 174.990 0.127 0.000 1.366 245 C CA 0.685 59.806 59.018 0.173 0.000 1.763 245 C CB -1.777 26.106 27.740 0.239 0.000 1.929 245 C HN 0.650 nan 8.230 nan 0.000 0.509 246 A N 1.198 124.105 122.820 0.146 0.000 1.858 246 A HA -0.214 4.106 4.320 0.001 0.000 0.216 246 A C 2.150 179.647 177.584 -0.145 0.000 1.190 246 A CA 1.697 53.666 52.037 -0.114 0.000 0.617 246 A CB -0.449 18.414 19.000 -0.228 0.000 0.827 246 A HN 0.665 nan 8.150 nan 0.000 0.443 247 K N -1.159 119.154 120.400 -0.145 0.000 2.097 247 K HA -0.129 4.192 4.320 0.001 0.000 0.205 247 K C 2.325 178.801 176.600 -0.207 0.000 1.050 247 K CA 1.438 57.627 56.287 -0.164 0.000 0.938 247 K CB -0.109 32.298 32.500 -0.154 0.000 0.718 247 K HN 0.276 nan 8.250 nan 0.000 0.442 248 R N 1.461 121.772 120.500 -0.315 0.000 2.090 248 R HA 0.025 4.365 4.340 0.001 0.000 0.228 248 R C 1.814 178.032 176.300 -0.138 0.000 1.110 248 R CA 1.170 57.100 56.100 -0.284 0.000 0.973 248 R CB -0.424 29.617 30.300 -0.432 0.000 0.869 248 R HN 0.145 nan 8.270 nan 0.000 0.440 249 I N -0.522 119.983 120.570 -0.110 0.000 2.179 249 I HA -0.248 3.923 4.170 0.001 0.000 0.242 249 I C 1.998 178.085 176.117 -0.051 0.000 1.088 249 I CA 1.036 62.294 61.300 -0.069 0.000 1.357 249 I CB -0.213 37.718 38.000 -0.114 0.000 1.051 249 I HN -0.047 nan 8.210 nan 0.000 0.409 250 V N 0.864 120.733 119.914 -0.074 0.000 2.490 250 V HA -0.333 3.787 4.120 0.001 0.000 0.250 250 V C 2.115 178.187 176.094 -0.037 0.000 1.061 250 V CA 2.383 64.656 62.300 -0.045 0.000 1.064 250 V CB -0.648 31.138 31.823 -0.061 0.000 0.670 250 V HN 0.522 nan 8.190 nan 0.000 0.461 251 D N -0.160 120.206 120.400 -0.056 0.000 2.103 251 D HA -0.134 4.507 4.640 0.001 0.000 0.199 251 D C 1.966 178.250 176.300 -0.027 0.000 0.978 251 D CA 1.417 55.390 54.000 -0.045 0.000 0.829 251 D CB -0.096 40.666 40.800 -0.064 0.000 0.981 251 D HN 0.433 nan 8.370 nan 0.000 0.464 252 I N -0.077 120.477 120.570 -0.026 0.000 2.163 252 I HA -0.132 4.038 4.170 0.001 0.000 0.240 252 I C 0.757 176.876 176.117 0.002 0.000 1.081 252 I CA 0.675 61.969 61.300 -0.009 0.000 1.353 252 I CB -0.266 37.731 38.000 -0.005 0.000 1.054 252 I HN 0.056 nan 8.210 nan 0.000 0.407 253 D N 1.136 121.542 120.400 0.010 0.000 2.352 253 D HA 0.030 4.670 4.640 0.001 0.000 0.245 253 D C 0.947 177.256 176.300 0.015 0.000 1.224 253 D CA 0.115 54.129 54.000 0.022 0.000 0.879 253 D CB 0.867 41.697 40.800 0.049 0.000 1.057 253 D HN 0.191 nan 8.370 nan 0.000 0.491 254 Q N 2.667 122.473 119.800 0.010 0.000 2.369 254 Q HA -0.084 4.257 4.340 0.001 0.000 0.206 254 Q C 0.968 176.972 176.000 0.007 0.000 0.963 254 Q CA 0.594 56.400 55.803 0.006 0.000 0.894 254 Q CB 0.005 28.744 28.738 0.003 0.000 0.965 254 Q HN 0.622 nan 8.270 nan 0.000 0.475 255 N N -0.133 118.574 118.700 0.012 0.000 2.276 255 N HA -0.014 4.727 4.740 0.001 0.000 0.212 255 N C -0.292 175.229 175.510 0.019 0.000 1.127 255 N CA 0.080 53.136 53.050 0.011 0.000 0.834 255 N CB 0.494 38.985 38.487 0.006 0.000 1.014 255 N HN 0.006 nan 8.380 nan 0.000 0.491 256 Q N 0.853 120.670 119.800 0.029 0.000 2.321 256 Q HA 0.419 4.759 4.340 0.001 0.000 0.270 256 Q C -0.714 175.301 176.000 0.025 0.000 1.032 256 Q CA -0.264 55.567 55.803 0.046 0.000 0.784 256 Q CB 2.317 31.117 28.738 0.103 0.000 1.264 256 Q HN 0.414 nan 8.270 nan 0.000 0.448 257 K N 1.983 122.393 120.400 0.017 0.000 2.340 257 K HA 0.649 4.969 4.320 0.001 0.000 0.244 257 K C -0.459 176.134 176.600 -0.012 0.000 0.973 257 K CA -0.657 55.629 56.287 -0.003 0.000 0.828 257 K CB 1.029 33.526 32.500 -0.005 0.000 1.226 257 K HN 0.608 nan 8.250 nan 0.000 0.437 258 L N 2.338 123.543 121.223 -0.029 0.000 2.410 258 L HA 0.213 4.554 4.340 0.001 0.000 0.273 258 L C 1.897 178.747 176.870 -0.033 0.000 1.152 258 L CA 0.153 54.968 54.840 -0.043 0.000 0.855 258 L CB 1.236 43.267 42.059 -0.047 0.000 1.129 258 L HN 1.105 nan 8.230 nan 0.000 0.463 259 G N 2.422 111.200 108.800 -0.037 0.000 2.408 259 G HA2 0.122 4.082 3.960 0.001 0.000 0.217 259 G HA3 0.122 4.082 3.960 0.001 0.000 0.217 259 G C 0.769 175.647 174.900 -0.037 0.000 1.150 259 G CA 0.583 45.663 45.100 -0.032 0.000 0.776 259 G HN 0.973 nan 8.290 nan 0.000 0.542 260 G N -0.481 108.293 108.800 -0.043 0.000 3.295 260 G HA2 -0.109 3.852 3.960 0.001 0.000 0.686 260 G HA3 -0.109 3.852 3.960 0.001 0.000 0.686 260 G C -0.049 174.819 174.900 -0.053 0.000 0.958 260 G CA -0.028 45.047 45.100 -0.042 0.000 0.787 260 G HN 0.662 nan 8.290 nan 0.000 0.523 261 M N 1.981 121.543 119.600 -0.063 0.000 2.248 261 M HA 0.283 4.763 4.480 0.001 0.000 0.345 261 M C 0.993 177.241 176.300 -0.087 0.000 1.243 261 M CA 0.462 55.708 55.300 -0.090 0.000 1.090 261 M CB 0.192 32.710 32.600 -0.136 0.000 1.683 261 M HN 0.626 nan 8.290 nan 0.000 0.450 262 K N 2.790 123.138 120.400 -0.086 0.000 2.632 262 K HA 0.587 4.907 4.320 0.001 0.000 0.267 262 K C 0.435 176.988 176.600 -0.079 0.000 1.028 262 K CA -0.638 55.605 56.287 -0.073 0.000 1.045 262 K CB 0.262 32.723 32.500 -0.065 0.000 1.400 262 K HN 0.854 nan 8.250 nan 0.000 0.522 263 G N 0.410 109.172 108.800 -0.063 0.000 2.684 263 G HA2 0.153 4.113 3.960 0.001 0.000 0.255 263 G HA3 0.153 4.113 3.960 0.001 0.000 0.255 263 G C -0.722 174.145 174.900 -0.056 0.000 1.219 263 G CA -0.512 44.554 45.100 -0.057 0.000 0.901 263 G HN 0.423 nan 8.290 nan 0.000 0.548 264 L N 0.432 121.625 121.223 -0.050 0.000 2.319 264 L HA 0.404 4.744 4.340 0.001 0.000 0.280 264 L C -0.763 176.093 176.870 -0.023 0.000 1.099 264 L CA -0.284 54.528 54.840 -0.046 0.000 0.828 264 L CB 0.888 42.919 42.059 -0.047 0.000 1.150 264 L HN 0.462 nan 8.230 nan 0.000 0.442 265 D N 4.820 125.213 120.400 -0.011 0.000 2.354 265 D HA 0.144 4.785 4.640 0.001 0.000 0.230 265 D C 0.414 176.722 176.300 0.014 0.000 1.361 265 D CA -0.378 53.636 54.000 0.023 0.000 0.992 265 D CB 1.102 41.948 40.800 0.076 0.000 1.409 265 D HN 0.548 nan 8.370 nan 0.000 0.573 266 M N 1.528 121.117 119.600 -0.019 0.000 2.117 266 M HA -0.125 4.356 4.480 0.001 0.000 0.262 266 M C 1.573 177.844 176.300 -0.048 0.000 1.065 266 M CA 1.101 56.377 55.300 -0.040 0.000 1.114 266 M CB -0.140 32.426 32.600 -0.057 0.000 1.361 266 M HN 0.310 nan 8.290 nan 0.000 0.408 267 N N 0.033 118.679 118.700 -0.089 0.000 2.043 267 N HA -0.170 4.571 4.740 0.001 0.000 0.193 267 N C 1.520 176.910 175.510 -0.201 0.000 1.037 267 N CA 1.726 54.666 53.050 -0.184 0.000 0.851 267 N CB -0.712 37.595 38.487 -0.299 0.000 1.027 267 N HN 0.534 nan 8.380 nan 0.000 0.422 268 H N 0.528 119.595 119.070 -0.005 0.000 2.363 268 H HA 0.155 4.711 4.556 0.001 0.000 0.301 268 H C 2.062 177.403 175.328 0.023 0.000 1.074 268 H CA 1.310 57.366 56.048 0.014 0.000 1.354 268 H CB -0.088 29.669 29.762 -0.008 0.000 1.397 268 H HN 0.254 nan 8.280 nan 0.000 0.516 269 A N 1.248 124.122 122.820 0.092 0.000 1.865 269 A HA -0.229 4.091 4.320 0.001 0.000 0.217 269 A C 2.101 179.698 177.584 0.022 0.000 1.191 269 A CA 1.965 54.017 52.037 0.026 0.000 0.623 269 A CB -0.369 18.622 19.000 -0.014 0.000 0.826 269 A HN 0.470 nan 8.150 nan 0.000 0.444 270 E N -1.616 118.598 120.200 0.024 0.000 2.072 270 E HA -0.214 4.136 4.350 0.001 0.000 0.191 270 E C 1.988 178.624 176.600 0.061 0.000 0.985 270 E CA 1.321 57.734 56.400 0.023 0.000 0.801 270 E CB -0.325 29.381 29.700 0.010 0.000 0.750 270 E HN 0.845 nan 8.360 nan 0.000 0.452 271 H N 1.503 120.571 119.070 -0.003 0.000 2.265 271 H HA -0.147 4.409 4.556 0.001 0.000 0.295 271 H C 1.649 177.012 175.328 0.058 0.000 1.084 271 H CA 2.248 58.309 56.048 0.022 0.000 1.261 271 H CB 0.008 29.778 29.762 0.013 0.000 1.360 271 H HN 0.048 nan 8.280 nan 0.000 0.487 272 D N -0.533 119.918 120.400 0.085 0.000 2.144 272 D HA -0.121 4.519 4.640 0.001 0.000 0.200 272 D C 2.497 178.774 176.300 -0.039 0.000 0.978 272 D CA 1.141 55.138 54.000 -0.004 0.000 0.833 272 D CB -0.428 40.309 40.800 -0.106 0.000 0.961 272 D HN 0.265 nan 8.370 nan 0.000 0.470 273 V N 0.759 120.656 119.914 -0.029 0.000 2.343 273 V HA -0.213 3.908 4.120 0.001 0.000 0.247 273 V C 2.643 178.782 176.094 0.074 0.000 1.051 273 V CA 1.057 63.362 62.300 0.009 0.000 1.036 273 V CB -0.414 31.410 31.823 0.003 0.000 0.654 273 V HN 0.058 nan 8.190 nan 0.000 0.451 274 V N -0.331 119.612 119.914 0.049 0.000 2.261 274 V HA -0.254 3.867 4.120 0.001 0.000 0.246 274 V C 2.236 178.441 176.094 0.185 0.000 1.047 274 V CA 2.190 64.540 62.300 0.083 0.000 1.015 274 V CB -0.531 31.293 31.823 0.002 0.000 0.642 274 V HN 0.405 nan 8.190 nan 0.000 0.446 275 I N -0.462 120.156 120.570 0.080 0.000 2.226 275 I HA -0.210 3.961 4.170 0.001 0.000 0.245 275 I C 2.320 178.587 176.117 0.251 0.000 1.100 275 I CA 1.673 63.046 61.300 0.120 0.000 1.374 275 I CB -0.601 37.376 38.000 -0.039 0.000 1.057 275 I HN 0.337 nan 8.210 nan 0.000 0.413 276 H N -0.635 118.481 119.070 0.077 0.000 2.524 276 H HA 0.172 4.729 4.556 0.001 0.000 0.282 276 H C 1.262 176.630 175.328 0.066 0.000 1.016 276 H CA 0.029 56.116 56.048 0.065 0.000 1.270 276 H CB -0.304 29.481 29.762 0.037 0.000 1.394 276 H HN 0.150 nan 8.280 nan 0.000 0.568 277 S N -0.227 115.583 115.700 0.184 0.000 2.576 277 S HA 0.403 4.874 4.470 0.001 0.000 0.272 277 S C 1.116 175.644 174.600 -0.120 0.000 1.352 277 S CA 0.433 58.684 58.200 0.085 0.000 1.021 277 S CB 0.730 63.989 63.200 0.098 0.000 0.887 277 S HN 0.830 nan 8.310 nan 0.000 0.542 278 G N 0.479 109.277 108.800 -0.003 0.000 2.378 278 G HA2 0.254 4.215 3.960 0.001 0.000 0.198 278 G HA3 0.254 4.215 3.960 0.001 0.000 0.198 278 G C -0.345 174.610 174.900 0.090 0.000 1.223 278 G CA -0.420 44.698 45.100 0.030 0.000 1.088 278 G HN 1.261 nan 8.290 nan 0.000 0.530 279 A N -0.388 122.376 122.820 -0.094 0.000 2.520 279 A HA 0.510 4.831 4.320 0.001 0.000 0.245 279 A C -0.131 177.376 177.584 -0.128 0.000 1.072 279 A CA 0.699 52.458 52.037 -0.463 0.000 0.761 279 A CB -0.048 18.669 19.000 -0.471 0.000 1.004 279 A HN 1.907 nan 8.150 nan 0.000 0.499 280 Y N 2.964 123.153 120.300 -0.185 0.000 2.365 280 Y HA 0.451 5.002 4.550 0.001 0.000 0.340 280 Y C 0.533 176.389 175.900 -0.072 0.000 1.016 280 Y CA -0.268 57.832 58.100 0.000 0.000 1.196 280 Y CB 0.583 39.184 38.460 0.235 0.000 1.167 280 Y HN 0.862 nan 8.280 nan 0.000 0.509 281 A N 4.555 127.007 122.820 -0.614 0.000 2.454 281 A HA 0.486 4.807 4.320 0.001 0.000 0.260 281 A C 1.167 178.289 177.584 -0.769 0.000 1.106 281 A CA 0.577 52.290 52.037 -0.540 0.000 0.780 281 A CB -0.684 18.095 19.000 -0.367 0.000 1.044 281 A HN 1.695 nan 8.150 nan 0.000 0.498 282 G N 1.114 109.691 108.800 -0.373 0.000 2.391 282 G HA2 -0.121 3.839 3.960 0.001 0.000 0.204 282 G HA3 -0.121 3.839 3.960 0.001 0.000 0.204 282 G C 0.039 174.947 174.900 0.014 0.000 1.012 282 G CA 0.066 45.050 45.100 -0.194 0.000 0.651 282 G HN 1.493 nan 8.290 nan 0.000 0.494 283 V N 1.848 121.839 119.914 0.128 0.000 2.487 283 V HA 0.604 4.724 4.120 0.001 0.000 0.298 283 V C -0.517 175.600 176.094 0.039 0.000 1.028 283 V CA -0.818 61.583 62.300 0.168 0.000 0.860 283 V CB 1.774 33.770 31.823 0.288 0.000 0.991 283 V HN 0.325 nan 8.190 nan 0.000 0.427 284 D N 2.964 123.344 120.400 -0.033 0.000 2.341 284 D HA 0.234 4.875 4.640 0.001 0.000 0.245 284 D C 0.771 176.989 176.300 -0.136 0.000 1.106 284 D CA 0.502 54.436 54.000 -0.110 0.000 0.905 284 D CB 0.370 41.097 40.800 -0.122 0.000 1.202 284 D HN 0.710 nan 8.370 nan 0.000 0.426 285 N N -0.214 118.373 118.700 -0.188 0.000 2.741 285 N HA -0.274 4.466 4.740 0.001 0.000 0.251 285 N C -0.723 174.794 175.510 0.011 0.000 1.112 285 N CA 0.390 53.374 53.050 -0.110 0.000 0.750 285 N CB -0.924 37.468 38.487 -0.160 0.000 1.119 285 N HN 0.315 nan 8.380 nan 0.000 0.561 286 M N 0.850 120.363 119.600 -0.145 0.000 2.253 286 M HA 0.526 5.006 4.480 0.001 0.000 0.314 286 M C -1.578 174.531 176.300 -0.318 0.000 1.019 286 M CA -0.543 54.684 55.300 -0.123 0.000 0.932 286 M CB 1.040 33.595 32.600 -0.075 0.000 1.606 286 M HN 0.104 nan 8.290 nan 0.000 0.430 287 Y N 3.539 123.676 120.300 -0.271 0.000 2.576 287 Y HA 0.758 5.309 4.550 0.001 0.000 0.346 287 Y C -1.247 174.396 175.900 -0.429 0.000 1.018 287 Y CA -0.705 57.283 58.100 -0.187 0.000 1.050 287 Y CB 1.967 40.366 38.460 -0.103 0.000 1.280 287 Y HN 0.569 nan 8.280 nan 0.000 0.474 288 F N 0.739 120.788 119.950 0.165 0.000 2.588 288 F HA 0.847 5.374 4.527 0.001 0.000 0.310 288 F C -0.095 175.761 175.800 0.092 0.000 1.082 288 F CA -0.752 57.310 58.000 0.104 0.000 0.929 288 F CB 2.184 41.226 39.000 0.069 0.000 1.254 288 F HN 0.548 nan 8.300 nan 0.000 0.455 289 A N 1.010 123.996 122.820 0.277 0.000 2.583 289 A HA 0.904 5.224 4.320 0.001 0.000 0.289 289 A C -0.028 177.656 177.584 0.166 0.000 1.151 289 A CA -0.319 51.829 52.037 0.185 0.000 0.695 289 A CB 0.957 20.033 19.000 0.126 0.000 1.290 289 A HN 1.856 nan 8.150 nan 0.000 0.419 290 G N -0.697 108.177 108.800 0.123 0.000 2.645 290 G HA2 -0.058 3.902 3.960 0.001 0.000 0.246 290 G HA3 -0.058 3.902 3.960 0.001 0.000 0.246 290 G C 0.707 175.666 174.900 0.098 0.000 1.322 290 G CA 0.248 45.410 45.100 0.104 0.000 0.898 290 G HN 1.060 nan 8.290 nan 0.000 0.573 291 M N 0.351 120.010 119.600 0.100 0.000 2.446 291 M HA -0.010 4.470 4.480 0.001 0.000 0.263 291 M C 2.163 178.532 176.300 0.114 0.000 1.066 291 M CA 1.982 57.350 55.300 0.112 0.000 1.087 291 M CB -1.264 31.454 32.600 0.198 0.000 1.406 291 M HN 0.784 nan 8.290 nan 0.000 0.459 292 E N 0.223 120.497 120.200 0.124 0.000 2.118 292 E HA -0.151 4.200 4.350 0.001 0.000 0.195 292 E C 1.891 178.489 176.600 -0.004 0.000 0.992 292 E CA 1.141 57.602 56.400 0.102 0.000 0.804 292 E CB 0.223 30.042 29.700 0.199 0.000 0.741 292 E HN 0.267 nan 8.360 nan 0.000 0.458 293 V N 0.965 120.895 119.914 0.027 0.000 2.392 293 V HA -0.287 3.834 4.120 0.001 0.000 0.249 293 V C 2.371 178.431 176.094 -0.056 0.000 1.059 293 V CA 1.812 64.096 62.300 -0.026 0.000 1.051 293 V CB -0.706 31.158 31.823 0.069 0.000 0.658 293 V HN 0.448 nan 8.190 nan 0.000 0.455 294 A N -0.465 122.334 122.820 -0.035 0.000 1.930 294 A HA -0.212 4.109 4.320 0.001 0.000 0.217 294 A C 2.171 179.716 177.584 -0.066 0.000 1.175 294 A CA 1.852 53.850 52.037 -0.064 0.000 0.627 294 A CB -0.414 18.550 19.000 -0.059 0.000 0.815 294 A HN 0.521 nan 8.150 nan 0.000 0.443 295 E N -0.392 119.781 120.200 -0.044 0.000 2.047 295 E HA -0.138 4.213 4.350 0.001 0.000 0.191 295 E C 1.830 178.380 176.600 -0.084 0.000 0.987 295 E CA 1.108 57.481 56.400 -0.046 0.000 0.799 295 E CB -0.345 29.354 29.700 -0.003 0.000 0.752 295 E HN 0.413 nan 8.360 nan 0.000 0.449 296 L N 0.701 121.839 121.223 -0.143 0.000 2.017 296 L HA -0.121 4.220 4.340 0.001 0.000 0.208 296 L C 0.969 177.783 176.870 -0.094 0.000 1.073 296 L CA 2.038 56.763 54.840 -0.191 0.000 0.745 296 L CB -0.293 41.516 42.059 -0.417 0.000 0.894 296 L HN 0.042 nan 8.230 nan 0.000 0.432 297 D N -0.366 119.994 120.400 -0.067 0.000 2.349 297 D HA 0.244 4.884 4.640 0.001 0.000 0.214 297 D C 1.078 177.354 176.300 -0.039 0.000 1.063 297 D CA 0.797 54.791 54.000 -0.011 0.000 0.847 297 D CB 0.030 40.866 40.800 0.060 0.000 0.933 297 D HN 0.421 nan 8.370 nan 0.000 0.513 298 G N 1.408 110.173 108.800 -0.059 0.000 2.333 298 G HA2 -0.268 3.693 3.960 0.001 0.000 0.296 298 G HA3 -0.268 3.693 3.960 0.001 0.000 0.296 298 G C 0.043 174.893 174.900 -0.082 0.000 1.059 298 G CA 0.142 45.205 45.100 -0.061 0.000 1.050 298 G HN 0.301 nan 8.290 nan 0.000 0.508 299 L N -0.937 120.223 121.223 -0.105 0.000 2.365 299 L HA 0.473 4.814 4.340 0.001 0.000 0.267 299 L C 0.953 177.767 176.870 -0.094 0.000 1.033 299 L CA -1.326 53.441 54.840 -0.122 0.000 0.802 299 L CB 0.864 42.817 42.059 -0.176 0.000 1.267 299 L HN 0.185 nan 8.230 nan 0.000 0.457 300 N N 0.016 118.671 118.700 -0.075 0.000 2.371 300 N HA 0.174 4.914 4.740 0.001 0.000 0.243 300 N C -0.483 174.982 175.510 -0.077 0.000 1.287 300 N CA -0.339 52.674 53.050 -0.062 0.000 0.911 300 N CB 0.492 38.965 38.487 -0.022 0.000 1.142 300 N HN 0.495 nan 8.380 nan 0.000 0.451 301 R N 0.671 121.116 120.500 -0.091 0.000 2.607 301 R HA 0.414 4.755 4.340 0.001 0.000 0.261 301 R C 0.327 176.577 176.300 -0.083 0.000 1.051 301 R CA -0.661 55.373 56.100 -0.110 0.000 1.110 301 R CB 0.605 30.802 30.300 -0.172 0.000 1.158 301 R HN 0.614 nan 8.270 nan 0.000 0.543 302 M N -0.939 118.605 119.600 -0.094 0.000 2.249 302 M HA 0.266 4.747 4.480 0.001 0.000 0.318 302 M C 0.582 176.817 176.300 -0.109 0.000 0.930 302 M CA 0.900 56.145 55.300 -0.092 0.000 1.080 302 M CB -0.082 32.462 32.600 -0.095 0.000 1.797 302 M HN 0.951 nan 8.290 nan 0.000 0.619 303 G N 3.150 111.880 108.800 -0.118 0.000 2.556 303 G HA2 -0.261 3.700 3.960 0.001 0.000 0.283 303 G HA3 -0.261 3.700 3.960 0.001 0.000 0.283 303 G C -2.287 172.503 174.900 -0.184 0.000 1.177 303 G CA 0.228 45.261 45.100 -0.111 0.000 0.978 303 G HN 0.457 nan 8.290 nan 0.000 0.554 304 P HA 0.357 nan 4.420 nan 0.000 0.214 304 P C -0.305 176.971 177.300 -0.039 0.000 1.807 304 P CA 0.857 63.918 63.100 -0.065 0.000 0.921 304 P CB 0.315 32.051 31.700 0.060 0.000 1.835 305 T N -0.759 113.650 114.554 -0.241 0.000 2.933 305 T HA 0.547 4.897 4.350 0.001 0.000 0.305 305 T C -0.649 173.882 174.700 -0.281 0.000 1.092 305 T CA -0.321 61.729 62.100 -0.084 0.000 1.008 305 T CB 0.838 69.665 68.868 -0.068 0.000 1.102 305 T HN -0.162 nan 8.240 nan 0.000 0.469 306 F N 1.690 121.599 119.950 -0.068 0.000 2.798 306 F HA 0.340 4.867 4.527 0.001 0.000 0.328 306 F C 2.178 177.910 175.800 -0.114 0.000 1.098 306 F CA -0.159 57.780 58.000 -0.102 0.000 1.172 306 F CB 0.425 39.320 39.000 -0.175 0.000 1.072 306 F HN 0.720 nan 8.300 nan 0.000 0.555 307 G N 0.465 109.302 108.800 0.062 0.000 2.440 307 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 307 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 307 G C 1.897 176.806 174.900 0.015 0.000 1.154 307 G CA 1.026 46.143 45.100 0.029 0.000 0.767 307 G HN 0.367 nan 8.290 nan 0.000 0.552 308 A N 0.289 123.111 122.820 0.004 0.000 2.015 308 A HA 0.077 4.398 4.320 0.001 0.000 0.219 308 A C 2.427 180.019 177.584 0.014 0.000 1.163 308 A CA 1.731 53.770 52.037 0.004 0.000 0.646 308 A CB -0.279 18.718 19.000 -0.005 0.000 0.806 308 A HN 0.301 nan 8.150 nan 0.000 0.448 309 M N -0.278 119.334 119.600 0.019 0.000 2.067 309 M HA -0.098 4.383 4.480 0.001 0.000 0.260 309 M C 2.549 178.886 176.300 0.062 0.000 1.069 309 M CA 1.691 57.025 55.300 0.057 0.000 1.117 309 M CB -1.662 30.997 32.600 0.097 0.000 1.334 309 M HN 0.460 nan 8.290 nan 0.000 0.407 310 A N 0.445 123.294 122.820 0.048 0.000 1.858 310 A HA -0.114 4.206 4.320 0.001 0.000 0.216 310 A C 2.297 179.780 177.584 -0.169 0.000 1.190 310 A CA 1.396 53.430 52.037 -0.005 0.000 0.617 310 A CB -0.966 18.074 19.000 0.066 0.000 0.827 310 A HN 0.485 nan 8.150 nan 0.000 0.443 311 L N 0.479 121.638 121.223 -0.107 0.000 2.217 311 L HA -0.123 4.217 4.340 0.001 0.000 0.211 311 L C 2.941 179.799 176.870 -0.020 0.000 1.107 311 L CA 1.322 56.100 54.840 -0.103 0.000 0.783 311 L CB -0.513 41.517 42.059 -0.049 0.000 0.919 311 L HN 0.635 nan 8.230 nan 0.000 0.442 312 S N 0.128 115.842 115.700 0.023 0.000 2.383 312 S HA -0.116 4.354 4.470 0.001 0.000 0.227 312 S C 2.081 176.723 174.600 0.070 0.000 1.026 312 S CA 1.027 59.275 58.200 0.080 0.000 0.981 312 S CB -0.826 62.424 63.200 0.084 0.000 0.818 312 S HN 0.409 nan 8.310 nan 0.000 0.472 313 G N 1.309 110.126 108.800 0.029 0.000 2.422 313 G HA2 -0.098 3.863 3.960 0.001 0.000 0.218 313 G HA3 -0.098 3.863 3.960 0.001 0.000 0.218 313 G C 1.443 176.343 174.900 0.000 0.000 1.146 313 G CA 0.960 46.075 45.100 0.024 0.000 0.769 313 G HN 0.481 nan 8.290 nan 0.000 0.547 314 V N 0.251 120.123 119.914 -0.070 0.000 2.295 314 V HA -0.236 3.885 4.120 0.001 0.000 0.246 314 V C 2.377 178.516 176.094 0.074 0.000 1.049 314 V CA 2.253 64.520 62.300 -0.055 0.000 1.024 314 V CB -0.793 30.935 31.823 -0.158 0.000 0.648 314 V HN 0.631 nan 8.190 nan 0.000 0.447 315 H N 0.136 119.197 119.070 -0.015 0.000 2.319 315 H HA -0.191 4.366 4.556 0.001 0.000 0.299 315 H C 2.289 177.650 175.328 0.055 0.000 1.092 315 H CA 1.477 57.538 56.048 0.022 0.000 1.302 315 H CB 0.101 29.878 29.762 0.024 0.000 1.373 315 H HN 0.416 nan 8.280 nan 0.000 0.497 316 A N 1.223 124.049 122.820 0.010 0.000 1.908 316 A HA -0.177 4.143 4.320 0.001 0.000 0.218 316 A C 2.626 180.205 177.584 -0.008 0.000 1.181 316 A CA 1.734 53.762 52.037 -0.015 0.000 0.627 316 A CB -1.159 17.862 19.000 0.035 0.000 0.818 316 A HN 0.631 nan 8.150 nan 0.000 0.445 317 A N -0.456 122.375 122.820 0.018 0.000 1.908 317 A HA -0.216 4.105 4.320 0.001 0.000 0.218 317 A C 2.057 179.664 177.584 0.039 0.000 1.181 317 A CA 1.870 53.916 52.037 0.016 0.000 0.627 317 A CB -0.583 18.439 19.000 0.037 0.000 0.818 317 A HN 0.696 nan 8.150 nan 0.000 0.445 318 E N -0.226 120.021 120.200 0.078 0.000 2.058 318 E HA -0.281 4.070 4.350 0.001 0.000 0.194 318 E C 2.172 178.832 176.600 0.100 0.000 0.997 318 E CA 1.624 58.084 56.400 0.100 0.000 0.801 318 E CB -0.204 29.580 29.700 0.139 0.000 0.746 318 E HN 0.786 nan 8.360 nan 0.000 0.450 319 Q N 0.006 119.869 119.800 0.105 0.000 2.079 319 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 319 Q C 2.408 178.457 176.000 0.081 0.000 0.974 319 Q CA 1.360 57.242 55.803 0.132 0.000 0.840 319 Q CB -0.090 28.763 28.738 0.192 0.000 0.898 319 Q HN 0.410 nan 8.270 nan 0.000 0.430 320 I N 0.651 121.166 120.570 -0.092 0.000 2.226 320 I HA -0.290 3.881 4.170 0.001 0.000 0.245 320 I C 2.170 178.371 176.117 0.140 0.000 1.100 320 I CA 1.072 62.266 61.300 -0.176 0.000 1.374 320 I CB -0.188 37.629 38.000 -0.305 0.000 1.057 320 I HN 0.177 nan 8.210 nan 0.000 0.413 321 L N 0.372 121.673 121.223 0.131 0.000 2.083 321 L HA -0.218 4.122 4.340 0.001 0.000 0.209 321 L C 2.500 179.465 176.870 0.157 0.000 1.083 321 L CA 1.469 56.411 54.840 0.169 0.000 0.752 321 L CB -0.488 41.627 42.059 0.093 0.000 0.899 321 L HN 0.180 nan 8.230 nan 0.000 0.433 322 K N -1.062 119.410 120.400 0.119 0.000 2.097 322 K HA -0.228 4.092 4.320 0.001 0.000 0.205 322 K C 2.055 178.700 176.600 0.076 0.000 1.050 322 K CA 1.374 57.717 56.287 0.093 0.000 0.938 322 K CB -0.301 32.253 32.500 0.089 0.000 0.718 322 K HN 0.304 nan 8.250 nan 0.000 0.442 323 H N -0.013 119.046 119.070 -0.018 0.000 2.352 323 H HA -0.128 4.428 4.556 0.001 0.000 0.299 323 H C 1.340 176.541 175.328 -0.212 0.000 1.097 323 H CA 1.805 57.766 56.048 -0.145 0.000 1.311 323 H CB -0.058 29.551 29.762 -0.255 0.000 1.377 323 H HN 0.097 nan 8.280 nan 0.000 0.504 324 F N -0.357 119.553 119.950 -0.067 0.000 2.743 324 F HA 0.262 4.789 4.527 0.001 0.000 0.297 324 F C 2.469 178.214 175.800 -0.090 0.000 1.131 324 F CA 0.599 58.530 58.000 -0.114 0.000 1.426 324 F CB -0.236 38.758 39.000 -0.010 0.000 1.116 324 F HN 0.342 nan 8.300 nan 0.000 0.583 325 A N 0.025 122.893 122.820 0.081 0.000 1.929 325 A HA 0.488 4.808 4.320 0.001 0.000 0.216 325 A C 1.188 178.771 177.584 -0.001 0.000 1.176 325 A CA 1.232 53.296 52.037 0.044 0.000 0.628 325 A CB -0.439 18.586 19.000 0.041 0.000 0.816 325 A HN 0.292 nan 8.150 nan 0.000 0.444 326 A N 0.000 122.792 122.820 -0.047 0.000 2.254 326 A HA 0.000 4.320 4.320 0.001 0.000 0.244 326 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 326 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486