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 3dqi_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 -2 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 -1 P HA -0.143 nan 4.420 nan 0.000 0.219 -1 P C 1.618 178.898 177.300 -0.032 0.000 1.146 -1 P CA 0.713 63.797 63.100 -0.027 0.000 0.808 -1 P CB 0.196 31.882 31.700 -0.024 0.000 0.779 0 M N 0.267 119.845 119.600 -0.038 0.000 2.084 0 M HA -0.130 4.348 4.480 -0.004 0.000 0.259 0 M C 1.964 178.233 176.300 -0.051 0.000 1.072 0 M CA 1.871 57.144 55.300 -0.045 0.000 1.107 0 M CB -1.393 31.176 32.600 -0.053 0.000 1.299 0 M HN -0.283 nan 8.290 nan 0.000 0.413 1 V N -0.195 119.683 119.914 -0.059 0.000 2.317 1 V HA -0.322 3.796 4.120 -0.004 0.000 0.251 1 V C 2.601 178.673 176.094 -0.037 0.000 1.065 1 V CA 2.214 64.477 62.300 -0.061 0.000 1.049 1 V CB -1.577 30.206 31.823 -0.067 0.000 0.651 1 V HN 0.762 nan 8.190 nan 0.000 0.450 2 S N -0.508 115.173 115.700 -0.030 0.000 2.374 2 S HA -0.329 4.138 4.470 -0.004 0.000 0.227 2 S C 2.159 176.748 174.600 -0.019 0.000 1.037 2 S CA 2.347 60.533 58.200 -0.022 0.000 1.024 2 S CB -0.358 62.828 63.200 -0.023 0.000 0.861 2 S HN 0.672 nan 8.310 nan 0.000 0.456 3 K N 0.027 120.412 120.400 -0.025 0.000 2.063 3 K HA -0.077 4.240 4.320 -0.004 0.000 0.208 3 K C 2.120 178.717 176.600 -0.006 0.000 1.048 3 K CA 1.550 57.820 56.287 -0.028 0.000 0.928 3 K CB -0.842 31.639 32.500 -0.032 0.000 0.713 3 K HN 0.459 nan 8.250 nan 0.000 0.442 4 G N 0.506 109.324 108.800 0.029 0.000 2.403 4 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.216 4 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.216 4 G C 1.117 176.118 174.900 0.168 0.000 1.154 4 G CA 0.488 45.667 45.100 0.132 0.000 0.784 4 G HN 0.403 nan 8.290 nan 0.000 0.538 5 E N 0.439 120.682 120.200 0.072 0.000 2.058 5 E HA -0.122 4.226 4.350 -0.004 0.000 0.194 5 E C 2.334 178.966 176.600 0.053 0.000 0.997 5 E CA 1.028 57.470 56.400 0.069 0.000 0.801 5 E CB -0.087 29.628 29.700 0.025 0.000 0.746 5 E HN 0.510 nan 8.360 nan 0.000 0.450 6 E N 0.143 120.345 120.200 0.004 0.000 2.338 6 E HA -0.137 4.211 4.350 -0.004 0.000 0.197 6 E C 1.923 178.462 176.600 -0.101 0.000 1.007 6 E CA 0.436 56.812 56.400 -0.040 0.000 0.849 6 E CB 0.113 29.780 29.700 -0.055 0.000 0.774 6 E HN 0.275 nan 8.360 nan 0.000 0.506 7 L N -1.063 120.088 121.223 -0.121 0.000 2.249 7 L HA 0.022 4.360 4.340 -0.004 0.000 0.207 7 L C 1.186 177.779 176.870 -0.462 0.000 1.090 7 L CA 0.549 55.156 54.840 -0.388 0.000 0.802 7 L CB 0.221 41.972 42.059 -0.513 0.000 0.947 7 L HN 0.078 nan 8.230 nan 0.000 0.453 8 F N -1.233 118.732 119.950 0.024 0.000 2.654 8 F HA 0.055 4.580 4.527 -0.003 0.000 0.303 8 F C 2.164 178.017 175.800 0.088 0.000 1.099 8 F CA 0.131 58.177 58.000 0.077 0.000 1.270 8 F CB -0.178 38.828 39.000 0.009 0.000 1.024 8 F HN -0.010 nan 8.300 nan 0.000 0.548 9 T N -2.514 112.134 114.554 0.156 0.000 2.867 9 T HA 0.111 4.458 4.350 -0.004 0.000 0.268 9 T C 1.404 176.181 174.700 0.128 0.000 1.057 9 T CA 1.018 63.188 62.100 0.117 0.000 1.136 9 T CB -0.372 68.532 68.868 0.060 0.000 0.874 9 T HN 0.226 nan 8.240 nan 0.000 0.466 10 G N 0.515 109.398 108.800 0.138 0.000 3.122 10 G HA2 0.554 4.511 3.960 -0.004 0.000 0.180 10 G HA3 0.554 4.511 3.960 -0.004 0.000 0.180 10 G C -1.051 173.962 174.900 0.188 0.000 1.279 10 G CA -0.720 44.465 45.100 0.142 0.000 0.987 10 G HN 0.228 nan 8.290 nan 0.000 0.589 11 V N 0.548 120.551 119.914 0.149 0.000 2.455 11 V HA 0.352 4.469 4.120 -0.004 0.000 0.273 11 V C -0.126 176.052 176.094 0.141 0.000 1.045 11 V CA -0.303 62.081 62.300 0.139 0.000 0.976 11 V CB 0.981 32.852 31.823 0.080 0.000 0.993 11 V HN 0.340 nan 8.190 nan 0.000 0.475 12 V N 8.454 128.490 119.914 0.204 0.000 2.384 12 V HA 0.380 4.498 4.120 -0.004 0.000 0.287 12 V C -2.031 174.135 176.094 0.121 0.000 1.020 12 V CA -1.881 60.562 62.300 0.237 0.000 0.850 12 V CB 1.874 33.984 31.823 0.479 0.000 0.987 12 V HN 0.734 nan 8.190 nan 0.000 0.436 13 P HA 0.334 nan 4.420 nan 0.000 0.271 13 P C -0.830 176.478 177.300 0.012 0.000 1.218 13 P CA 0.090 63.198 63.100 0.014 0.000 0.780 13 P CB 1.138 32.848 31.700 0.017 0.000 0.901 14 I N 1.827 122.364 120.570 -0.054 0.000 2.608 14 I HA 0.439 4.607 4.170 -0.004 0.000 0.295 14 I C -0.372 175.709 176.117 -0.060 0.000 1.049 14 I CA -1.116 60.154 61.300 -0.050 0.000 1.063 14 I CB 2.159 40.092 38.000 -0.111 0.000 1.248 14 I HN 0.166 nan 8.210 nan 0.000 0.424 15 L N 6.537 127.744 121.223 -0.026 0.000 2.386 15 L HA 0.735 5.072 4.340 -0.004 0.000 0.271 15 L C -1.258 175.626 176.870 0.024 0.000 0.993 15 L CA -0.442 54.385 54.840 -0.022 0.000 0.819 15 L CB 1.988 44.042 42.059 -0.008 0.000 1.294 15 L HN 0.337 nan 8.230 nan 0.000 0.414 16 V N 3.796 123.734 119.914 0.041 0.000 2.604 16 V HA 0.701 4.818 4.120 -0.004 0.000 0.305 16 V C -0.899 175.287 176.094 0.154 0.000 1.043 16 V CA -0.629 61.761 62.300 0.151 0.000 0.888 16 V CB 1.956 33.961 31.823 0.304 0.000 0.995 16 V HN 0.721 nan 8.190 nan 0.000 0.429 17 E N 4.087 124.392 120.200 0.176 0.000 2.263 17 E HA 0.555 4.903 4.350 -0.004 0.000 0.268 17 E C -1.392 175.320 176.600 0.188 0.000 0.884 17 E CA -0.440 56.054 56.400 0.158 0.000 0.766 17 E CB 3.142 32.899 29.700 0.095 0.000 1.196 17 E HN 0.619 nan 8.360 nan 0.000 0.416 18 L N 2.267 123.619 121.223 0.215 0.000 2.410 18 L HA 0.498 4.835 4.340 -0.004 0.000 0.270 18 L C -1.329 175.575 176.870 0.057 0.000 0.983 18 L CA -0.602 54.343 54.840 0.175 0.000 0.822 18 L CB 1.647 43.903 42.059 0.328 0.000 1.285 18 L HN 0.227 nan 8.230 nan 0.000 0.409 19 D N 3.788 124.155 120.400 -0.055 0.000 2.303 19 D HA 0.588 5.225 4.640 -0.004 0.000 0.236 19 D C -0.273 175.801 176.300 -0.377 0.000 1.068 19 D CA 0.050 53.945 54.000 -0.175 0.000 0.830 19 D CB 2.186 42.919 40.800 -0.111 0.000 1.109 19 D HN 0.721 nan 8.370 nan 0.000 0.496 20 G N 0.897 109.228 108.800 -0.781 0.000 2.482 20 G HA2 0.480 4.437 3.960 -0.004 0.000 0.317 20 G HA3 0.480 4.437 3.960 -0.004 0.000 0.317 20 G C -1.249 173.094 174.900 -0.927 0.000 1.241 20 G CA -0.471 43.870 45.100 -1.265 0.000 0.967 20 G HN 0.289 nan 8.290 nan 0.000 0.482 21 D N 0.894 121.004 120.400 -0.483 0.000 2.616 21 D HA 0.350 4.987 4.640 -0.004 0.000 0.238 21 D C -1.206 175.094 176.300 -0.000 0.000 1.354 21 D CA -0.268 53.633 54.000 -0.166 0.000 0.970 21 D CB 1.897 42.630 40.800 -0.111 0.000 1.369 21 D HN 0.169 nan 8.370 nan 0.000 0.585 22 V N 4.480 124.489 119.914 0.159 0.000 2.378 22 V HA 0.309 4.427 4.120 -0.004 0.000 0.288 22 V C 0.304 176.541 176.094 0.239 0.000 1.016 22 V CA -0.823 61.594 62.300 0.194 0.000 0.840 22 V CB 1.084 32.956 31.823 0.081 0.000 0.994 22 V HN 0.659 nan 8.190 nan 0.000 0.431 23 N N 3.941 122.789 118.700 0.247 0.000 2.721 23 N HA -0.218 4.519 4.740 -0.004 0.000 0.249 23 N C 1.227 176.749 175.510 0.019 0.000 1.072 23 N CA 1.717 54.879 53.050 0.187 0.000 0.710 23 N CB -1.078 37.573 38.487 0.273 0.000 0.993 23 N HN 1.481 nan 8.380 nan 0.000 0.547 24 G N -1.555 107.246 108.800 0.002 0.000 2.168 24 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.263 24 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.263 24 G C -0.249 174.563 174.900 -0.146 0.000 0.977 24 G CA 0.487 45.539 45.100 -0.079 0.000 0.659 24 G HN 0.723 nan 8.290 nan 0.000 0.533 25 H N 1.318 120.422 119.070 0.057 0.000 3.004 25 H HA 0.289 4.843 4.556 -0.004 0.000 0.267 25 H C 0.701 176.126 175.328 0.162 0.000 1.165 25 H CA 0.267 56.365 56.048 0.083 0.000 1.450 25 H CB 0.449 30.243 29.762 0.053 0.000 1.488 25 H HN 0.369 nan 8.280 nan 0.000 0.478 26 K N 3.582 124.097 120.400 0.193 0.000 2.144 26 K HA 0.418 4.736 4.320 -0.004 0.000 0.270 26 K C -0.394 176.349 176.600 0.237 0.000 1.005 26 K CA -0.364 55.982 56.287 0.097 0.000 0.932 26 K CB 1.084 33.590 32.500 0.010 0.000 1.021 26 K HN 0.414 nan 8.250 nan 0.000 0.462 27 F N -2.657 117.283 119.950 -0.017 0.000 2.744 27 F HA 0.471 4.996 4.527 -0.004 0.000 0.311 27 F C -1.311 174.489 175.800 -0.000 0.000 1.144 27 F CA -1.045 56.945 58.000 -0.015 0.000 0.938 27 F CB 1.245 40.213 39.000 -0.054 0.000 1.292 27 F HN 0.233 nan 8.300 nan 0.000 0.444 28 S N 1.175 116.992 115.700 0.194 0.000 2.557 28 S HA 0.813 5.280 4.470 -0.004 0.000 0.291 28 S C -1.362 173.394 174.600 0.259 0.000 1.116 28 S CA -0.754 57.535 58.200 0.147 0.000 0.992 28 S CB 1.950 65.202 63.200 0.086 0.000 1.028 28 S HN 0.648 nan 8.310 nan 0.000 0.484 29 V N 2.286 122.373 119.914 0.289 0.000 2.588 29 V HA 0.577 4.694 4.120 -0.004 0.000 0.304 29 V C -0.305 175.947 176.094 0.263 0.000 1.042 29 V CA -0.664 61.846 62.300 0.349 0.000 0.877 29 V CB 2.115 34.249 31.823 0.518 0.000 0.996 29 V HN 0.850 nan 8.190 nan 0.000 0.425 30 S N 2.367 118.193 115.700 0.210 0.000 2.451 30 S HA 0.807 5.275 4.470 -0.004 0.000 0.301 30 S C 0.258 174.903 174.600 0.075 0.000 1.116 30 S CA -0.451 57.827 58.200 0.129 0.000 1.093 30 S CB 1.710 64.954 63.200 0.074 0.000 1.017 30 S HN 1.112 nan 8.310 nan 0.000 0.482 31 G N 1.676 110.474 108.800 -0.003 0.000 2.482 31 G HA2 0.683 4.640 3.960 -0.004 0.000 0.317 31 G HA3 0.683 4.640 3.960 -0.004 0.000 0.317 31 G C -1.360 173.377 174.900 -0.271 0.000 1.241 31 G CA -0.703 44.209 45.100 -0.314 0.000 0.967 31 G HN 0.609 nan 8.290 nan 0.000 0.482 32 E N -0.241 119.740 120.200 -0.364 0.000 2.340 32 E HA 0.731 5.078 4.350 -0.004 0.000 0.273 32 E C 0.060 176.476 176.600 -0.306 0.000 0.891 32 E CA -0.743 55.504 56.400 -0.255 0.000 0.757 32 E CB 2.704 32.300 29.700 -0.173 0.000 1.231 32 E HN 0.909 nan 8.360 nan 0.000 0.439 33 G N 1.337 109.999 108.800 -0.230 0.000 2.512 33 G HA2 0.261 4.218 3.960 -0.004 0.000 0.181 33 G HA3 0.261 4.218 3.960 -0.004 0.000 0.181 33 G C -1.665 173.122 174.900 -0.189 0.000 1.173 33 G CA -0.465 44.504 45.100 -0.218 0.000 0.988 33 G HN 0.614 nan 8.290 nan 0.000 0.485 34 E N -0.947 119.117 120.200 -0.228 0.000 2.375 34 E HA 0.585 4.932 4.350 -0.004 0.000 0.280 34 E C -0.580 175.795 176.600 -0.375 0.000 0.972 34 E CA -0.664 55.599 56.400 -0.228 0.000 0.782 34 E CB 1.637 31.262 29.700 -0.126 0.000 1.229 34 E HN 1.276 nan 8.360 nan 0.000 0.439 35 G N 0.793 109.258 108.800 -0.558 0.000 2.481 35 G HA2 0.489 4.447 3.960 -0.004 0.000 0.315 35 G HA3 0.489 4.447 3.960 -0.004 0.000 0.315 35 G C -1.392 173.471 174.900 -0.061 0.000 1.231 35 G CA -0.478 44.187 45.100 -0.725 0.000 0.968 35 G HN 0.454 nan 8.290 nan 0.000 0.482 36 D N 0.819 121.293 120.400 0.123 0.000 2.363 36 D HA 0.424 5.062 4.640 -0.004 0.000 0.258 36 D C 1.112 177.613 176.300 0.335 0.000 1.259 36 D CA -0.194 53.981 54.000 0.291 0.000 0.921 36 D CB 1.200 42.164 40.800 0.272 0.000 1.201 36 D HN 0.359 nan 8.370 nan 0.000 0.524 37 A N 2.056 125.138 122.820 0.436 0.000 2.121 37 A HA -0.095 4.223 4.320 -0.004 0.000 0.218 37 A C 1.980 179.623 177.584 0.099 0.000 1.154 37 A CA 1.340 53.546 52.037 0.282 0.000 0.679 37 A CB -0.269 18.844 19.000 0.188 0.000 0.795 37 A HN 0.511 nan 8.150 nan 0.000 0.458 38 T N -0.911 113.652 114.554 0.015 0.000 2.699 38 T HA -0.186 4.161 4.350 -0.004 0.000 0.268 38 T C 1.100 175.491 174.700 -0.514 0.000 1.036 38 T CA 1.958 63.878 62.100 -0.301 0.000 1.147 38 T CB -0.422 68.150 68.868 -0.493 0.000 0.862 38 T HN 0.689 nan 8.240 nan 0.000 0.446 39 Y N 0.039 120.415 120.300 0.128 0.000 2.485 39 Y HA 0.449 4.995 4.550 -0.006 0.000 0.260 39 Y C 1.734 177.741 175.900 0.178 0.000 1.173 39 Y CA -0.569 57.618 58.100 0.144 0.000 1.252 39 Y CB -0.196 38.364 38.460 0.166 0.000 1.123 39 Y HN 0.250 nan 8.280 nan 0.000 0.524 40 G N 1.355 110.267 108.800 0.187 0.000 2.249 40 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.273 40 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.273 40 G C 0.112 175.075 174.900 0.106 0.000 1.036 40 G CA 0.489 45.670 45.100 0.135 0.000 0.824 40 G HN 0.393 nan 8.290 nan 0.000 0.504 41 K N -0.387 120.067 120.400 0.090 0.000 2.274 41 K HA 0.753 5.071 4.320 -0.004 0.000 0.262 41 K C -0.396 176.064 176.600 -0.234 0.000 0.961 41 K CA -0.971 55.212 56.287 -0.173 0.000 0.833 41 K CB 0.737 33.216 32.500 -0.035 0.000 1.102 41 K HN 0.079 nan 8.250 nan 0.000 0.436 42 L N 2.575 123.586 121.223 -0.354 0.000 2.381 42 L HA 0.473 4.810 4.340 -0.004 0.000 0.268 42 L C -0.768 175.925 176.870 -0.296 0.000 0.997 42 L CA -0.440 54.209 54.840 -0.318 0.000 0.818 42 L CB 2.545 44.462 42.059 -0.237 0.000 1.310 42 L HN 0.627 nan 8.230 nan 0.000 0.416 43 T N 3.861 118.262 114.554 -0.256 0.000 2.847 43 T HA 0.771 5.118 4.350 -0.004 0.000 0.291 43 T C -0.686 173.877 174.700 -0.228 0.000 0.998 43 T CA -0.360 61.615 62.100 -0.209 0.000 0.967 43 T CB 0.667 69.429 68.868 -0.177 0.000 0.954 43 T HN 0.256 nan 8.240 nan 0.000 0.441 44 L N 2.528 123.608 121.223 -0.238 0.000 2.409 44 L HA 0.652 4.989 4.340 -0.004 0.000 0.262 44 L C -0.446 176.127 176.870 -0.495 0.000 0.992 44 L CA -0.983 53.602 54.840 -0.424 0.000 0.817 44 L CB 2.669 44.426 42.059 -0.503 0.000 1.350 44 L HN 0.365 nan 8.230 nan 0.000 0.411 45 K N 2.068 122.097 120.400 -0.619 0.000 2.376 45 K HA 0.634 4.952 4.320 -0.004 0.000 0.257 45 K C -1.832 174.362 176.600 -0.677 0.000 0.939 45 K CA -0.427 55.569 56.287 -0.485 0.000 0.809 45 K CB 1.329 33.678 32.500 -0.251 0.000 1.121 45 K HN 0.325 nan 8.250 nan 0.000 0.425 46 F N 4.301 124.118 119.950 -0.222 0.000 2.480 46 F HA 0.535 5.058 4.527 -0.005 0.000 0.329 46 F C 0.021 175.756 175.800 -0.108 0.000 1.091 46 F CA -0.829 57.030 58.000 -0.236 0.000 0.972 46 F CB 1.464 40.221 39.000 -0.405 0.000 1.150 46 F HN 0.240 nan 8.300 nan 0.000 0.467 47 I N 2.164 122.877 120.570 0.240 0.000 2.498 47 I HA 0.239 4.406 4.170 -0.004 0.000 0.290 47 I C -0.961 175.400 176.117 0.408 0.000 1.032 47 I CA -0.685 60.782 61.300 0.279 0.000 1.073 47 I CB 1.910 39.985 38.000 0.125 0.000 1.251 47 I HN 0.580 nan 8.210 nan 0.000 0.426 48 C N 5.079 124.684 119.300 0.509 0.000 2.540 48 C HA 0.190 4.647 4.460 -0.004 0.000 0.377 48 C C 1.840 176.971 174.990 0.236 0.000 1.274 48 C CA 0.032 59.270 59.018 0.367 0.000 1.718 48 C CB -0.765 27.151 27.740 0.294 0.000 2.391 48 C HN 0.963 nan 8.230 nan 0.000 0.565 49 T N 0.519 115.189 114.554 0.194 0.000 3.100 49 T HA -0.039 4.308 4.350 -0.004 0.000 0.253 49 T C 1.140 175.907 174.700 0.110 0.000 1.118 49 T CA 1.083 63.263 62.100 0.132 0.000 1.058 49 T CB -0.317 68.618 68.868 0.111 0.000 0.953 49 T HN 0.819 nan 8.240 nan 0.000 0.515 50 T N -1.982 112.648 114.554 0.127 0.000 3.145 50 T HA 0.621 4.968 4.350 -0.004 0.000 0.255 50 T C 1.279 176.035 174.700 0.093 0.000 1.039 50 T CA 0.115 62.278 62.100 0.105 0.000 0.928 50 T CB 0.015 68.958 68.868 0.125 0.000 1.029 50 T HN 0.856 nan 8.240 nan 0.000 0.554 51 G N 1.769 110.625 108.800 0.094 0.000 2.545 51 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.211 51 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.211 51 G C -0.806 174.137 174.900 0.071 0.000 1.167 51 G CA -0.501 44.643 45.100 0.074 0.000 1.151 51 G HN 0.609 nan 8.290 nan 0.000 0.581 52 K N 0.406 120.825 120.400 0.031 0.000 2.298 52 K HA 0.539 4.856 4.320 -0.004 0.000 0.280 52 K C 0.051 176.604 176.600 -0.078 0.000 1.032 52 K CA -0.584 55.697 56.287 -0.010 0.000 0.958 52 K CB 0.773 33.247 32.500 -0.043 0.000 0.978 52 K HN 0.603 nan 8.250 nan 0.000 0.472 53 L N 7.848 128.974 121.223 -0.161 0.000 2.360 53 L HA 0.231 4.568 4.340 -0.004 0.000 0.276 53 L C -1.841 174.792 176.870 -0.396 0.000 1.121 53 L CA -1.329 53.237 54.840 -0.457 0.000 0.845 53 L CB 1.011 42.578 42.059 -0.820 0.000 1.143 53 L HN 0.664 nan 8.230 nan 0.000 0.452 54 P HA 0.015 nan 4.420 nan 0.000 0.249 54 P C -0.326 176.623 177.300 -0.584 0.000 1.229 54 P CA 0.416 63.281 63.100 -0.392 0.000 0.788 54 P CB 0.055 31.536 31.700 -0.366 0.000 1.072 55 V N -4.720 114.754 119.914 -0.732 0.000 3.074 55 V HA 0.730 4.847 4.120 -0.004 0.000 0.314 55 V C -3.121 172.602 176.094 -0.619 0.000 1.117 55 V CA -3.344 58.485 62.300 -0.784 0.000 1.014 55 V CB 1.462 32.894 31.823 -0.652 0.000 1.057 55 V HN -0.336 nan 8.190 nan 0.000 0.438 56 P HA 0.200 nan 4.420 nan 0.000 0.271 56 P C 0.032 177.283 177.300 -0.083 0.000 1.220 56 P CA 0.185 63.190 63.100 -0.159 0.000 0.768 56 P CB 0.353 31.986 31.700 -0.111 0.000 0.848 57 W N 4.469 125.824 121.300 0.092 0.000 2.290 57 W HA -0.197 4.459 4.660 -0.005 0.000 0.311 57 W C -0.671 175.933 176.519 0.141 0.000 1.238 57 W CA 1.546 58.987 57.345 0.161 0.000 1.255 57 W CB -2.519 27.136 29.460 0.324 0.000 1.145 57 W HN 0.527 nan 8.180 nan 0.000 0.506 58 P HA -0.181 nan 4.420 nan 0.000 0.220 58 P C 1.627 179.119 177.300 0.319 0.000 1.148 58 P CA 2.795 66.118 63.100 0.371 0.000 0.803 58 P CB -0.534 31.348 31.700 0.304 0.000 0.782 59 T N -3.420 111.167 114.554 0.055 0.000 3.007 59 T HA -0.060 4.288 4.350 -0.004 0.000 0.270 59 T C 1.516 176.414 174.700 0.332 0.000 1.107 59 T CA 0.940 63.118 62.100 0.130 0.000 1.118 59 T CB -1.034 67.826 68.868 -0.014 0.000 0.889 59 T HN 0.082 nan 8.240 nan 0.000 0.506 60 L N 0.206 121.515 121.223 0.143 0.000 2.585 60 L HA 0.245 4.583 4.340 -0.004 0.000 0.226 60 L C 2.512 179.263 176.870 -0.198 0.000 1.113 60 L CA -0.127 54.606 54.840 -0.179 0.000 0.876 60 L CB -0.100 41.665 42.059 -0.489 0.000 1.072 60 L HN 0.122 nan 8.230 nan 0.000 0.468 61 V N 0.495 120.473 119.914 0.106 0.000 2.295 61 V HA -0.294 3.823 4.120 -0.004 0.000 0.246 61 V C 2.776 178.894 176.094 0.040 0.000 1.049 61 V CA 2.657 64.994 62.300 0.061 0.000 1.024 61 V CB -0.784 30.953 31.823 -0.144 0.000 0.648 61 V HN 0.667 nan 8.190 nan 0.000 0.447 62 T N -2.953 111.680 114.554 0.133 0.000 2.759 62 T HA -0.233 4.114 4.350 -0.004 0.000 0.269 62 T C 1.776 176.550 174.700 0.123 0.000 1.042 62 T CA 2.120 64.305 62.100 0.143 0.000 1.140 62 T CB -0.734 68.344 68.868 0.349 0.000 0.864 62 T HN 0.453 nan 8.240 nan 0.000 0.455 63 T N 1.359 115.934 114.554 0.036 0.000 2.770 63 T HA 0.196 4.544 4.350 -0.004 0.000 0.263 63 T C 0.560 175.264 174.700 0.006 0.000 1.039 63 T CA 0.484 62.562 62.100 -0.036 0.000 1.142 63 T CB -0.424 68.311 68.868 -0.222 0.000 0.868 63 T HN 0.280 nan 8.240 nan 0.000 0.435 69 M N -0.777 118.812 119.600 -0.019 0.000 2.630 69 M HA -0.090 4.387 4.480 -0.004 0.000 0.254 69 M C 2.263 178.287 176.300 -0.460 0.000 1.092 69 M CA 1.115 56.167 55.300 -0.414 0.000 1.087 69 M CB -0.354 31.554 32.600 -1.153 0.000 1.453 69 M HN 0.788 nan 8.290 nan 0.000 0.509 70 C N -0.811 118.375 119.300 -0.190 0.000 2.419 70 C HA -0.090 4.367 4.460 -0.004 0.000 0.283 70 C C 1.942 176.513 174.990 -0.700 0.000 1.373 70 C CA 0.038 58.835 59.018 -0.368 0.000 1.781 70 C CB -1.912 25.590 27.740 -0.396 0.000 1.886 70 C HN 0.402 nan 8.230 nan 0.000 0.520 71 F N 2.059 121.905 119.950 -0.174 0.000 2.797 71 F HA 0.440 4.964 4.527 -0.006 0.000 0.302 71 F C 1.828 177.576 175.800 -0.087 0.000 1.130 71 F CA 0.111 58.048 58.000 -0.105 0.000 1.387 71 F CB -0.746 38.253 39.000 -0.003 0.000 1.107 71 F HN 0.206 nan 8.300 nan 0.000 0.577 72 A N 1.293 124.123 122.820 0.016 0.000 2.561 72 A HA 0.036 4.353 4.320 -0.004 0.000 0.234 72 A C 0.833 178.456 177.584 0.065 0.000 1.055 72 A CA -0.292 51.739 52.037 -0.009 0.000 0.756 72 A CB -0.040 18.976 19.000 0.027 0.000 0.986 72 A HN 0.414 nan 8.150 nan 0.000 0.505 73 R N 2.339 122.838 120.500 -0.001 0.000 2.248 73 R HA 0.255 4.593 4.340 -0.004 0.000 0.337 73 R C -1.558 174.716 176.300 -0.043 0.000 1.085 73 R CA -0.053 56.054 56.100 0.012 0.000 0.934 73 R CB -0.035 30.261 30.300 -0.007 0.000 1.034 73 R HN 0.661 nan 8.270 nan 0.000 0.465 74 Y N 6.412 126.666 120.300 -0.076 0.000 2.350 74 Y HA 0.263 4.813 4.550 0.000 0.000 0.340 74 Y C -1.655 174.174 175.900 -0.117 0.000 1.006 74 Y CA -2.246 55.791 58.100 -0.105 0.000 1.166 74 Y CB 1.003 39.402 38.460 -0.102 0.000 1.168 74 Y HN 0.600 nan 8.280 nan 0.000 0.502 75 P HA -0.072 nan 4.420 nan 0.000 0.269 75 P C 0.508 177.787 177.300 -0.036 0.000 1.217 75 P CA 0.192 63.266 63.100 -0.043 0.000 0.783 75 P CB 0.862 32.532 31.700 -0.049 0.000 0.898 76 D N 0.834 121.260 120.400 0.043 0.000 2.133 76 D HA -0.282 4.355 4.640 -0.004 0.000 0.192 76 D C 1.609 177.937 176.300 0.046 0.000 1.001 76 D CA 1.495 55.522 54.000 0.046 0.000 0.844 76 D CB -0.276 40.563 40.800 0.065 0.000 0.944 76 D HN 0.575 nan 8.370 nan 0.000 0.447 77 H N -0.502 118.582 119.070 0.023 0.000 2.541 77 H HA -0.078 4.474 4.556 -0.006 0.000 0.289 77 H C 1.352 176.720 175.328 0.067 0.000 1.054 77 H CA 0.861 56.928 56.048 0.032 0.000 1.250 77 H CB -0.470 29.306 29.762 0.023 0.000 1.369 77 H HN 0.357 nan 8.280 nan 0.000 0.578 78 M N 0.233 119.653 119.600 -0.300 0.000 2.313 78 M HA 0.108 4.585 4.480 -0.004 0.000 0.273 78 M C 1.274 177.580 176.300 0.011 0.000 1.049 78 M CA -0.237 54.999 55.300 -0.108 0.000 1.004 78 M CB 0.612 33.071 32.600 -0.234 0.000 1.461 78 M HN -0.076 nan 8.290 nan 0.000 0.514 79 K N 0.895 121.262 120.400 -0.056 0.000 2.160 79 K HA -0.172 4.145 4.320 -0.004 0.000 0.206 79 K C 1.365 177.827 176.600 -0.229 0.000 1.047 79 K CA 1.370 57.583 56.287 -0.124 0.000 0.930 79 K CB -0.338 32.110 32.500 -0.087 0.000 0.720 79 K HN 0.556 nan 8.250 nan 0.000 0.450 80 Q N -0.102 119.527 119.800 -0.284 0.000 2.515 80 Q HA -0.074 4.263 4.340 -0.004 0.000 0.212 80 Q C 0.589 176.204 176.000 -0.642 0.000 0.970 80 Q CA 0.559 56.102 55.803 -0.434 0.000 0.941 80 Q CB 0.099 28.576 28.738 -0.434 0.000 0.998 80 Q HN 0.478 nan 8.270 nan 0.000 0.518 81 H N -0.930 118.029 119.070 -0.186 0.000 2.528 81 H HA 0.116 4.670 4.556 -0.003 0.000 0.282 81 H C -0.339 174.790 175.328 -0.330 0.000 1.097 81 H CA -0.044 55.883 56.048 -0.201 0.000 1.121 81 H CB 0.558 30.172 29.762 -0.247 0.000 1.590 81 H HN 0.072 nan 8.280 nan 0.000 0.553 82 D N 1.027 121.122 120.400 -0.509 0.000 2.524 82 D HA -0.044 4.594 4.640 -0.004 0.000 0.222 82 D C 1.060 177.131 176.300 -0.380 0.000 1.142 82 D CA -0.584 52.920 54.000 -0.825 0.000 0.973 82 D CB -0.411 39.768 40.800 -1.034 0.000 1.025 82 D HN 0.095 nan 8.370 nan 0.000 0.519 83 F N 2.905 122.569 119.950 -0.477 0.000 2.126 83 F HA -0.207 4.317 4.527 -0.005 0.000 0.299 83 F C 1.115 176.689 175.800 -0.377 0.000 1.096 83 F CA 1.540 59.250 58.000 -0.482 0.000 1.255 83 F CB -0.181 38.421 39.000 -0.664 0.000 0.997 83 F HN 0.195 nan 8.300 nan 0.000 0.479 84 F N 1.039 120.898 119.950 -0.152 0.000 2.102 84 F HA -0.107 4.417 4.527 -0.005 0.000 0.298 84 F C 2.328 178.049 175.800 -0.133 0.000 1.105 84 F CA 1.606 59.502 58.000 -0.174 0.000 1.239 84 F CB -1.044 37.957 39.000 0.001 0.000 0.991 84 F HN -0.141 nan 8.300 nan 0.000 0.474 85 K N 0.264 120.635 120.400 -0.047 0.000 2.148 85 K HA -0.128 4.189 4.320 -0.004 0.000 0.204 85 K C 2.318 178.911 176.600 -0.012 0.000 1.050 85 K CA 1.501 57.747 56.287 -0.069 0.000 0.942 85 K CB -0.492 31.893 32.500 -0.191 0.000 0.724 85 K HN 0.334 nan 8.250 nan 0.000 0.446 86 S N 1.289 116.891 115.700 -0.162 0.000 2.382 86 S HA -0.112 4.356 4.470 -0.004 0.000 0.228 86 S C 2.237 176.737 174.600 -0.165 0.000 1.027 86 S CA 0.992 59.089 58.200 -0.173 0.000 0.991 86 S CB -0.218 62.848 63.200 -0.222 0.000 0.823 86 S HN 0.281 nan 8.310 nan 0.000 0.469 87 A N 1.380 124.042 122.820 -0.263 0.000 2.172 87 A HA 0.271 4.588 4.320 -0.004 0.000 0.216 87 A C 1.165 178.765 177.584 0.027 0.000 1.154 87 A CA 0.587 52.533 52.037 -0.151 0.000 0.701 87 A CB -0.491 18.395 19.000 -0.189 0.000 0.789 87 A HN 0.540 nan 8.150 nan 0.000 0.465 88 M N -0.405 119.257 119.600 0.103 0.000 2.291 88 M HA 0.220 4.697 4.480 -0.004 0.000 0.324 88 M C -1.673 174.688 176.300 0.101 0.000 1.148 88 M CA -2.378 53.041 55.300 0.200 0.000 1.104 88 M CB 0.130 32.998 32.600 0.447 0.000 1.483 88 M HN -0.055 nan 8.290 nan 0.000 0.467 89 P HA -0.012 nan 4.420 nan 0.000 0.236 89 P C 0.394 177.796 177.300 0.169 0.000 1.177 89 P CA 0.960 64.170 63.100 0.184 0.000 0.773 89 P CB 0.223 31.927 31.700 0.006 0.000 0.878 90 E N 0.472 120.727 120.200 0.091 0.000 2.153 90 E HA 0.129 4.476 4.350 -0.004 0.000 0.194 90 E C 1.436 178.072 176.600 0.060 0.000 0.988 90 E CA 1.278 57.719 56.400 0.068 0.000 0.811 90 E CB -0.790 28.939 29.700 0.048 0.000 0.746 90 E HN 0.354 nan 8.360 nan 0.000 0.466 91 G N -0.745 108.091 108.800 0.059 0.000 2.549 91 G HA2 -0.025 3.932 3.960 -0.004 0.000 0.404 91 G HA3 -0.025 3.932 3.960 -0.004 0.000 0.404 91 G C -1.096 173.840 174.900 0.061 0.000 1.292 91 G CA -0.559 44.524 45.100 -0.029 0.000 0.935 91 G HN 0.266 nan 8.290 nan 0.000 0.512 92 Y N -3.155 117.214 120.300 0.114 0.000 2.615 92 Y HA 0.781 5.328 4.550 -0.004 0.000 0.341 92 Y C -0.165 175.840 175.900 0.175 0.000 1.089 92 Y CA -1.622 56.576 58.100 0.163 0.000 1.049 92 Y CB 1.042 39.655 38.460 0.256 0.000 1.296 92 Y HN 0.755 nan 8.280 nan 0.000 0.470 93 V N 2.339 122.519 119.914 0.442 0.000 2.407 93 V HA 0.336 4.454 4.120 -0.004 0.000 0.278 93 V C -0.481 175.864 176.094 0.418 0.000 1.037 93 V CA -0.505 61.995 62.300 0.333 0.000 0.900 93 V CB 1.134 33.083 31.823 0.210 0.000 0.983 93 V HN 0.817 nan 8.190 nan 0.000 0.459 94 Q N 3.859 123.889 119.800 0.383 0.000 2.368 94 Q HA 0.442 4.780 4.340 -0.004 0.000 0.263 94 Q C -0.710 175.416 176.000 0.211 0.000 1.009 94 Q CA -0.388 55.613 55.803 0.330 0.000 0.818 94 Q CB 1.226 30.205 28.738 0.402 0.000 1.239 94 Q HN 0.796 nan 8.270 nan 0.000 0.464 95 E N 3.090 123.390 120.200 0.167 0.000 2.195 95 E HA 0.542 4.889 4.350 -0.004 0.000 0.271 95 E C -0.884 175.780 176.600 0.107 0.000 0.923 95 E CA -0.772 55.699 56.400 0.117 0.000 0.790 95 E CB 1.824 31.580 29.700 0.094 0.000 1.155 95 E HN 0.412 nan 8.360 nan 0.000 0.402 96 R N 0.880 121.422 120.500 0.070 0.000 2.771 96 R HA 0.516 4.854 4.340 -0.004 0.000 0.274 96 R C -1.107 175.171 176.300 -0.036 0.000 0.987 96 R CA -0.817 55.306 56.100 0.038 0.000 0.908 96 R CB 2.436 32.755 30.300 0.032 0.000 1.213 96 R HN 0.427 nan 8.270 nan 0.000 0.468 97 T N 2.370 116.870 114.554 -0.091 0.000 2.812 97 T HA 0.519 4.866 4.350 -0.004 0.000 0.282 97 T C -0.134 174.312 174.700 -0.423 0.000 0.990 97 T CA -0.503 61.403 62.100 -0.324 0.000 0.960 97 T CB 1.080 69.666 68.868 -0.470 0.000 0.948 97 T HN 0.329 nan 8.240 nan 0.000 0.438 98 I N 3.632 123.871 120.570 -0.553 0.000 2.390 98 I HA 0.375 4.543 4.170 -0.004 0.000 0.283 98 I C -0.944 174.751 176.117 -0.703 0.000 1.016 98 I CA -0.724 60.168 61.300 -0.679 0.000 1.151 98 I CB 0.829 38.345 38.000 -0.806 0.000 1.293 98 I HN 0.549 nan 8.210 nan 0.000 0.458 99 F N 6.014 125.740 119.950 -0.374 0.000 2.390 99 F HA 0.373 4.896 4.527 -0.006 0.000 0.361 99 F C 0.028 175.609 175.800 -0.365 0.000 1.124 99 F CA -0.433 57.403 58.000 -0.273 0.000 1.149 99 F CB 0.278 39.196 39.000 -0.136 0.000 1.160 99 F HN 0.230 nan 8.300 nan 0.000 0.501 100 F N 2.855 122.781 119.950 -0.040 0.000 2.444 100 F HA 0.221 4.745 4.527 -0.005 0.000 0.360 100 F C 0.717 176.514 175.800 -0.004 0.000 1.106 100 F CA -0.908 57.079 58.000 -0.023 0.000 1.170 100 F CB 0.637 39.623 39.000 -0.023 0.000 1.113 100 F HN 0.319 nan 8.300 nan 0.000 0.521 101 K N 4.040 124.523 120.400 0.137 0.000 2.511 101 K HA -0.122 4.195 4.320 -0.004 0.000 0.277 101 K C 0.242 176.889 176.600 0.079 0.000 1.025 101 K CA 0.642 56.976 56.287 0.079 0.000 1.112 101 K CB -0.098 32.434 32.500 0.052 0.000 0.859 101 K HN 0.674 nan 8.250 nan 0.000 0.485 102 D N 1.885 122.307 120.400 0.037 0.000 2.945 102 D HA -0.215 4.422 4.640 -0.004 0.000 0.225 102 D C -0.427 175.886 176.300 0.022 0.000 1.158 102 D CA 1.560 55.573 54.000 0.022 0.000 0.805 102 D CB -0.645 40.169 40.800 0.025 0.000 1.098 102 D HN 0.756 nan 8.370 nan 0.000 0.426 103 D N -2.193 118.214 120.400 0.011 0.000 3.103 103 D HA 0.493 5.130 4.640 -0.004 0.000 0.337 103 D C 0.545 176.692 176.300 -0.254 0.000 1.356 103 D CA 0.257 54.228 54.000 -0.049 0.000 0.951 103 D CB 0.420 41.256 40.800 0.060 0.000 1.438 103 D HN 0.002 nan 8.370 nan 0.000 0.562 104 G N -0.628 107.699 108.800 -0.789 0.000 2.611 104 G HA2 0.454 4.411 3.960 -0.004 0.000 0.273 104 G HA3 0.454 4.411 3.960 -0.004 0.000 0.273 104 G C -0.314 173.973 174.900 -1.022 0.000 1.305 104 G CA -0.168 44.005 45.100 -1.545 0.000 1.010 104 G HN 0.645 nan 8.290 nan 0.000 0.509 105 N N -2.592 115.654 118.700 -0.756 0.000 2.240 105 N HA 0.483 5.220 4.740 -0.004 0.000 0.302 105 N C -1.716 173.901 175.510 0.179 0.000 1.106 105 N CA -0.854 52.064 53.050 -0.221 0.000 0.778 105 N CB 1.569 39.869 38.487 -0.313 0.000 1.431 105 N HN 0.327 nan 8.380 nan 0.000 0.479 106 Y N 0.142 120.526 120.300 0.139 0.000 2.361 106 Y HA 0.483 5.030 4.550 -0.004 0.000 0.332 106 Y C 0.070 175.914 175.900 -0.092 0.000 1.101 106 Y CA -1.010 57.157 58.100 0.112 0.000 1.137 106 Y CB 1.484 40.044 38.460 0.167 0.000 1.207 106 Y HN 0.407 nan 8.280 nan 0.000 0.463 107 K N 1.922 122.376 120.400 0.090 0.000 2.376 107 K HA 0.545 4.863 4.320 -0.004 0.000 0.257 107 K C -0.722 175.880 176.600 0.002 0.000 0.939 107 K CA -0.700 55.581 56.287 -0.011 0.000 0.809 107 K CB 1.744 34.228 32.500 -0.027 0.000 1.121 107 K HN 0.752 nan 8.250 nan 0.000 0.425 108 T N -0.041 114.513 114.554 0.001 0.000 2.876 108 T HA 0.473 4.821 4.350 -0.004 0.000 0.289 108 T C -0.574 174.142 174.700 0.027 0.000 1.014 108 T CA -1.018 61.083 62.100 0.002 0.000 0.986 108 T CB 1.839 70.711 68.868 0.006 0.000 1.021 108 T HN 0.548 nan 8.240 nan 0.000 0.458 109 R N 1.645 122.162 120.500 0.028 0.000 2.476 109 R HA 0.708 5.046 4.340 -0.004 0.000 0.305 109 R C -1.354 174.986 176.300 0.067 0.000 0.965 109 R CA -0.610 55.523 56.100 0.054 0.000 0.867 109 R CB 1.306 31.632 30.300 0.043 0.000 1.176 109 R HN 0.968 nan 8.270 nan 0.000 0.447 110 A N 3.749 126.631 122.820 0.104 0.000 2.401 110 A HA 0.501 4.819 4.320 -0.004 0.000 0.310 110 A C -1.120 176.536 177.584 0.121 0.000 1.075 110 A CA -0.738 51.367 52.037 0.113 0.000 0.746 110 A CB 1.660 20.745 19.000 0.141 0.000 1.277 110 A HN 0.776 nan 8.150 nan 0.000 0.425 111 E N 1.050 121.298 120.200 0.079 0.000 2.155 111 E HA 0.476 4.823 4.350 -0.004 0.000 0.264 111 E C -1.392 175.192 176.600 -0.027 0.000 0.886 111 E CA -0.541 55.883 56.400 0.041 0.000 0.752 111 E CB 2.062 31.783 29.700 0.035 0.000 1.133 111 E HN 0.359 nan 8.360 nan 0.000 0.414 112 V N 4.582 124.399 119.914 -0.162 0.000 2.357 112 V HA 0.443 4.561 4.120 -0.004 0.000 0.284 112 V C -0.105 175.778 176.094 -0.351 0.000 1.018 112 V CA -0.490 61.624 62.300 -0.310 0.000 0.841 112 V CB 0.949 32.423 31.823 -0.583 0.000 0.991 112 V HN 0.674 nan 8.190 nan 0.000 0.437 113 K N 3.548 123.811 120.400 -0.227 0.000 2.607 113 K HA 0.554 4.872 4.320 -0.004 0.000 0.287 113 K C -1.652 174.834 176.600 -0.190 0.000 0.996 113 K CA -0.907 55.288 56.287 -0.154 0.000 0.876 113 K CB 1.327 33.800 32.500 -0.045 0.000 1.496 113 K HN 0.201 nan 8.250 nan 0.000 0.415 114 F N 1.622 121.553 119.950 -0.031 0.000 2.443 114 F HA 0.220 4.744 4.527 -0.004 0.000 0.353 114 F C 0.442 176.230 175.800 -0.021 0.000 1.101 114 F CA 0.073 58.052 58.000 -0.034 0.000 1.226 114 F CB 1.008 39.967 39.000 -0.070 0.000 1.140 114 F HN 0.311 nan 8.300 nan 0.000 0.557 115 E N 3.095 123.383 120.200 0.148 0.000 2.121 115 E HA 0.336 4.684 4.350 -0.004 0.000 0.255 115 E C 0.800 177.470 176.600 0.117 0.000 0.906 115 E CA 0.043 56.503 56.400 0.101 0.000 0.745 115 E CB 1.012 30.744 29.700 0.053 0.000 1.155 115 E HN 0.836 nan 8.360 nan 0.000 0.424 116 G N 4.718 113.579 108.800 0.102 0.000 2.596 116 G HA2 -0.367 3.590 3.960 -0.004 0.000 0.304 116 G HA3 -0.367 3.590 3.960 -0.004 0.000 0.304 116 G C 0.528 175.489 174.900 0.101 0.000 1.189 116 G CA 0.457 45.596 45.100 0.065 0.000 0.986 116 G HN 0.521 nan 8.290 nan 0.000 0.548 117 D N 1.439 121.891 120.400 0.087 0.000 2.340 117 D HA 0.184 4.821 4.640 -0.004 0.000 0.220 117 D C 1.020 177.474 176.300 0.257 0.000 1.039 117 D CA 1.168 55.236 54.000 0.113 0.000 0.866 117 D CB 0.004 40.830 40.800 0.043 0.000 0.913 117 D HN 0.358 nan 8.370 nan 0.000 0.523 118 T N 1.905 116.593 114.554 0.223 0.000 2.767 118 T HA 0.208 4.555 4.350 -0.004 0.000 0.288 118 T C 0.149 174.870 174.700 0.035 0.000 0.963 118 T CA -0.639 61.540 62.100 0.132 0.000 1.019 118 T CB 1.959 70.865 68.868 0.062 0.000 0.923 118 T HN -0.066 nan 8.240 nan 0.000 0.468 119 L N 5.375 126.531 121.223 -0.112 0.000 2.281 119 L HA 0.479 4.816 4.340 -0.004 0.000 0.285 119 L C -0.854 175.937 176.870 -0.132 0.000 1.074 119 L CA -0.158 54.451 54.840 -0.386 0.000 0.817 119 L CB 0.504 42.404 42.059 -0.264 0.000 1.168 119 L HN 0.403 nan 8.230 nan 0.000 0.434 120 V N 5.379 125.205 119.914 -0.147 0.000 2.555 120 V HA 0.384 4.502 4.120 -0.004 0.000 0.302 120 V C -0.123 175.960 176.094 -0.018 0.000 1.038 120 V CA -0.845 61.431 62.300 -0.041 0.000 0.887 120 V CB 1.967 33.777 31.823 -0.022 0.000 0.991 120 V HN 0.779 nan 8.190 nan 0.000 0.434 121 N N 4.074 122.803 118.700 0.047 0.000 2.626 121 N HA 0.354 5.091 4.740 -0.004 0.000 0.249 121 N C -0.562 175.013 175.510 0.108 0.000 1.021 121 N CA -0.492 52.610 53.050 0.086 0.000 0.886 121 N CB 0.829 39.412 38.487 0.160 0.000 1.149 121 N HN 0.573 nan 8.380 nan 0.000 0.517 122 R N 3.208 123.754 120.500 0.077 0.000 2.229 122 R HA 0.513 4.851 4.340 -0.004 0.000 0.328 122 R C -0.331 176.019 176.300 0.083 0.000 1.009 122 R CA -0.384 55.763 56.100 0.079 0.000 0.864 122 R CB 0.983 31.315 30.300 0.052 0.000 1.085 122 R HN 0.494 nan 8.270 nan 0.000 0.453 123 I N 1.788 122.413 120.570 0.091 0.000 2.569 123 I HA 0.293 4.461 4.170 -0.004 0.000 0.296 123 I C -0.344 175.784 176.117 0.018 0.000 1.028 123 I CA -0.749 60.592 61.300 0.068 0.000 1.082 123 I CB 2.388 40.443 38.000 0.091 0.000 1.264 123 I HN 0.425 nan 8.210 nan 0.000 0.429 124 E N 5.654 125.849 120.200 -0.009 0.000 2.187 124 E HA 0.662 5.010 4.350 -0.004 0.000 0.268 124 E C -1.294 175.256 176.600 -0.084 0.000 0.896 124 E CA -0.759 55.608 56.400 -0.055 0.000 0.766 124 E CB 3.076 32.753 29.700 -0.039 0.000 1.142 124 E HN 0.393 nan 8.360 nan 0.000 0.408 125 L N 2.410 123.540 121.223 -0.155 0.000 2.381 125 L HA 0.565 4.903 4.340 -0.004 0.000 0.274 125 L C -1.552 175.211 176.870 -0.178 0.000 0.988 125 L CA -0.803 53.925 54.840 -0.186 0.000 0.824 125 L CB 1.030 42.910 42.059 -0.298 0.000 1.263 125 L HN 0.261 nan 8.230 nan 0.000 0.410 126 K N 3.258 123.608 120.400 -0.083 0.000 2.323 126 K HA 0.717 5.034 4.320 -0.004 0.000 0.259 126 K C -0.374 176.291 176.600 0.107 0.000 0.947 126 K CA -0.331 55.944 56.287 -0.021 0.000 0.819 126 K CB 2.143 34.641 32.500 -0.004 0.000 1.109 126 K HN 0.683 nan 8.250 nan 0.000 0.429 127 G N 3.269 112.194 108.800 0.208 0.000 2.379 127 G HA2 0.699 4.656 3.960 -0.004 0.000 0.327 127 G HA3 0.699 4.656 3.960 -0.004 0.000 0.327 127 G C -0.554 174.608 174.900 0.436 0.000 1.145 127 G CA -0.647 44.784 45.100 0.552 0.000 0.905 127 G HN 0.645 nan 8.290 nan 0.000 0.466 128 I N -1.454 119.314 120.570 0.330 0.000 2.969 128 I HA 0.612 4.779 4.170 -0.004 0.000 0.307 128 I C -0.085 176.005 176.117 -0.044 0.000 1.149 128 I CA -0.973 60.419 61.300 0.154 0.000 1.008 128 I CB 2.546 40.584 38.000 0.064 0.000 1.232 128 I HN 0.524 nan 8.210 nan 0.000 0.435 129 D N 1.331 121.726 120.400 -0.008 0.000 3.012 129 D HA -0.190 4.448 4.640 -0.004 0.000 0.222 129 D C -0.483 175.705 176.300 -0.187 0.000 1.167 129 D CA 1.077 55.017 54.000 -0.100 0.000 0.854 129 D CB -0.588 40.122 40.800 -0.149 0.000 1.107 129 D HN 0.382 nan 8.370 nan 0.000 0.421 130 F N 0.933 120.895 119.950 0.021 0.000 2.410 130 F HA 0.207 4.731 4.527 -0.005 0.000 0.334 130 F C 1.556 177.351 175.800 -0.009 0.000 1.134 130 F CA 0.098 58.090 58.000 -0.014 0.000 1.227 130 F CB 0.566 39.543 39.000 -0.039 0.000 1.194 130 F HN -0.369 nan 8.300 nan 0.000 0.571 131 K N 2.383 122.893 120.400 0.183 0.000 2.276 131 K HA 0.078 4.395 4.320 -0.004 0.000 0.285 131 K C 0.727 177.381 176.600 0.091 0.000 1.062 131 K CA -0.422 55.924 56.287 0.099 0.000 0.918 131 K CB 0.933 33.469 32.500 0.059 0.000 1.055 131 K HN 0.523 nan 8.250 nan 0.000 0.477 132 E N 1.853 122.099 120.200 0.077 0.000 2.209 132 E HA -0.191 4.156 4.350 -0.004 0.000 0.196 132 E C 0.554 177.161 176.600 0.012 0.000 0.993 132 E CA 1.356 57.789 56.400 0.056 0.000 0.819 132 E CB 0.051 29.796 29.700 0.075 0.000 0.745 132 E HN 0.651 nan 8.360 nan 0.000 0.477 133 D N -0.767 119.643 120.400 0.017 0.000 2.462 133 D HA 0.129 4.766 4.640 -0.004 0.000 0.221 133 D C 0.939 177.240 176.300 0.002 0.000 1.173 133 D CA -0.099 53.905 54.000 0.007 0.000 0.831 133 D CB -0.323 40.485 40.800 0.014 0.000 1.001 133 D HN -0.025 nan 8.370 nan 0.000 0.499 134 G N 0.324 109.125 108.800 0.002 0.000 2.516 134 G HA2 0.003 3.960 3.960 -0.004 0.000 0.276 134 G HA3 0.003 3.960 3.960 -0.004 0.000 0.276 134 G C 0.963 175.842 174.900 -0.035 0.000 1.390 134 G CA -0.512 44.590 45.100 0.002 0.000 1.050 134 G HN -0.027 nan 8.290 nan 0.000 0.519 135 N N -0.789 117.891 118.700 -0.034 0.000 2.149 135 N HA -0.114 4.624 4.740 -0.004 0.000 0.188 135 N C 2.109 177.518 175.510 -0.168 0.000 1.019 135 N CA 1.014 54.026 53.050 -0.063 0.000 0.857 135 N CB -0.166 38.308 38.487 -0.022 0.000 0.997 135 N HN 0.400 nan 8.380 nan 0.000 0.426 136 I N 0.630 121.048 120.570 -0.253 0.000 2.272 136 I HA -0.087 4.080 4.170 -0.004 0.000 0.235 136 I C 2.146 177.937 176.117 -0.545 0.000 1.071 136 I CA 0.602 61.612 61.300 -0.484 0.000 1.374 136 I CB -0.450 37.105 38.000 -0.742 0.000 1.121 136 I HN -0.055 nan 8.210 nan 0.000 0.420 137 L N 0.388 121.359 121.223 -0.419 0.000 2.362 137 L HA -0.039 4.298 4.340 -0.004 0.000 0.219 137 L C 2.014 178.729 176.870 -0.258 0.000 1.134 137 L CA 1.018 55.620 54.840 -0.397 0.000 0.807 137 L CB -0.740 41.169 42.059 -0.250 0.000 0.927 137 L HN 0.414 nan 8.230 nan 0.000 0.447 138 G N -2.841 105.862 108.800 -0.161 0.000 3.284 138 G HA2 -0.006 3.951 3.960 -0.004 0.000 0.236 138 G HA3 -0.006 3.951 3.960 -0.004 0.000 0.236 138 G C 0.242 175.170 174.900 0.048 0.000 1.158 138 G CA -0.344 44.741 45.100 -0.025 0.000 0.774 138 G HN 0.525 nan 8.290 nan 0.000 0.545 139 H N 0.097 119.090 119.070 -0.129 0.000 2.496 139 H HA -0.132 4.421 4.556 -0.005 0.000 0.323 139 H C 0.611 175.905 175.328 -0.057 0.000 1.054 139 H CA 1.168 57.151 56.048 -0.107 0.000 1.095 139 H CB -0.821 28.881 29.762 -0.101 0.000 1.595 139 H HN 0.487 nan 8.280 nan 0.000 0.388 140 K N 0.796 121.208 120.400 0.021 0.000 2.372 140 K HA 0.257 4.574 4.320 -0.004 0.000 0.200 140 K C 0.708 177.332 176.600 0.040 0.000 1.022 140 K CA 0.018 56.323 56.287 0.031 0.000 1.125 140 K CB 0.951 33.461 32.500 0.016 0.000 0.855 140 K HN 0.215 nan 8.250 nan 0.000 0.524 141 L N 2.085 123.329 121.223 0.036 0.000 2.292 141 L HA 0.215 4.553 4.340 -0.004 0.000 0.284 141 L C 0.339 177.278 176.870 0.115 0.000 1.065 141 L CA -0.577 54.298 54.840 0.057 0.000 0.806 141 L CB 1.004 43.060 42.059 -0.004 0.000 1.175 141 L HN 0.089 nan 8.230 nan 0.000 0.431 142 E N 1.340 121.615 120.200 0.126 0.000 2.398 142 E HA -0.061 4.287 4.350 -0.004 0.000 0.263 142 E C -0.952 175.783 176.600 0.225 0.000 1.046 142 E CA -0.104 56.391 56.400 0.159 0.000 0.908 142 E CB 0.727 30.503 29.700 0.126 0.000 0.963 142 E HN 0.344 nan 8.360 nan 0.000 0.431 143 Y N 4.732 125.101 120.300 0.115 0.000 2.667 143 Y HA 0.067 4.616 4.550 -0.002 0.000 0.340 143 Y C -0.672 175.317 175.900 0.148 0.000 1.303 143 Y CA -0.220 57.963 58.100 0.139 0.000 1.769 143 Y CB -0.812 37.709 38.460 0.102 0.000 1.804 143 Y HN 0.498 nan 8.280 nan 0.000 0.451 144 N N 0.897 119.618 118.700 0.035 0.000 3.308 144 N HA 0.374 5.112 4.740 -0.004 0.000 0.276 144 N C -2.344 173.272 175.510 0.176 0.000 1.533 144 N CA -1.052 52.035 53.050 0.061 0.000 0.878 144 N CB 1.269 39.810 38.487 0.089 0.000 1.566 144 N HN 0.121 nan 8.380 nan 0.000 0.546 145 Y N -0.724 119.604 120.300 0.047 0.000 2.424 145 Y HA 0.406 4.952 4.550 -0.007 0.000 0.323 145 Y C -1.492 174.451 175.900 0.072 0.000 1.174 145 Y CA -0.745 57.413 58.100 0.096 0.000 1.060 145 Y CB 1.584 40.098 38.460 0.090 0.000 1.314 145 Y HN 0.580 nan 8.280 nan 0.000 0.439 146 N N 2.212 120.889 118.700 -0.038 0.000 2.495 146 N HA 0.306 5.043 4.740 -0.004 0.000 0.280 146 N C -0.678 174.759 175.510 -0.122 0.000 1.168 146 N CA -0.423 52.559 53.050 -0.112 0.000 0.978 146 N CB 1.692 39.991 38.487 -0.315 0.000 1.191 146 N HN 0.467 nan 8.380 nan 0.000 0.497 147 S N 0.196 115.793 115.700 -0.171 0.000 2.576 147 S HA 0.180 4.648 4.470 -0.004 0.000 0.276 147 S C -0.648 173.725 174.600 -0.377 0.000 1.339 147 S CA -0.001 58.134 58.200 -0.108 0.000 1.039 147 S CB 0.001 63.178 63.200 -0.038 0.000 0.902 147 S HN 0.461 nan 8.310 nan 0.000 0.516 148 H N 0.676 119.787 119.070 0.069 0.000 3.029 148 H HA 0.300 4.859 4.556 0.005 0.000 0.358 148 H C -0.745 174.564 175.328 -0.033 0.000 1.129 148 H CA -0.614 55.435 56.048 0.003 0.000 1.230 148 H CB 1.017 30.765 29.762 -0.023 0.000 1.827 148 H HN 0.570 nan 8.280 nan 0.000 0.530 149 N N 1.312 120.003 118.700 -0.015 0.000 2.499 149 N HA 0.383 5.120 4.740 -0.004 0.000 0.281 149 N C -1.014 174.268 175.510 -0.380 0.000 1.098 149 N CA -0.482 52.418 53.050 -0.250 0.000 0.979 149 N CB 1.607 39.716 38.487 -0.631 0.000 1.121 149 N HN 0.065 nan 8.380 nan 0.000 0.466 150 V N 3.262 122.901 119.914 -0.459 0.000 2.409 150 V HA 0.257 4.374 4.120 -0.004 0.000 0.291 150 V C -1.045 174.823 176.094 -0.377 0.000 1.020 150 V CA -0.636 61.397 62.300 -0.446 0.000 0.848 150 V CB 0.341 31.872 31.823 -0.487 0.000 0.990 150 V HN 0.561 nan 8.190 nan 0.000 0.430 151 Y N 5.071 125.388 120.300 0.028 0.000 2.335 151 Y HA 0.603 5.147 4.550 -0.010 0.000 0.339 151 Y C 0.254 176.152 175.900 -0.003 0.000 0.987 151 Y CA -0.541 57.580 58.100 0.035 0.000 1.140 151 Y CB 1.198 39.678 38.460 0.033 0.000 1.173 151 Y HN 0.450 nan 8.280 nan 0.000 0.486 152 I N 5.853 126.414 120.570 -0.016 0.000 2.359 152 I HA 0.428 4.595 4.170 -0.004 0.000 0.294 152 I C -0.161 175.930 176.117 -0.043 0.000 0.987 152 I CA -0.610 60.638 61.300 -0.087 0.000 1.225 152 I CB 0.938 38.762 38.000 -0.294 0.000 1.366 152 I HN 0.582 nan 8.210 nan 0.000 0.466 153 M N 4.611 124.207 119.600 -0.008 0.000 2.572 153 M HA 0.812 5.290 4.480 -0.004 0.000 0.299 153 M C -0.701 175.574 176.300 -0.040 0.000 1.205 153 M CA -0.850 54.452 55.300 0.003 0.000 0.876 153 M CB 1.985 34.601 32.600 0.027 0.000 1.728 153 M HN 0.481 nan 8.290 nan 0.000 0.458 154 A N 0.882 123.688 122.820 -0.023 0.000 2.466 154 A HA 0.265 4.583 4.320 -0.004 0.000 0.238 154 A C -0.472 177.079 177.584 -0.055 0.000 1.074 154 A CA 0.143 52.145 52.037 -0.058 0.000 0.774 154 A CB -0.003 18.989 19.000 -0.014 0.000 1.015 154 A HN 0.840 nan 8.150 nan 0.000 0.498 155 D N 0.641 120.992 120.400 -0.081 0.000 2.441 155 D HA 0.310 4.947 4.640 -0.004 0.000 0.287 155 D C 0.761 177.039 176.300 -0.037 0.000 1.198 155 D CA -0.268 53.701 54.000 -0.051 0.000 0.894 155 D CB 0.515 41.276 40.800 -0.064 0.000 1.070 155 D HN 0.516 nan 8.370 nan 0.000 0.499 156 K N 0.569 120.959 120.400 -0.015 0.000 2.026 156 K HA -0.200 4.117 4.320 -0.004 0.000 0.208 156 K C 2.034 178.638 176.600 0.006 0.000 1.048 156 K CA 1.322 57.608 56.287 -0.001 0.000 0.929 156 K CB 0.087 32.592 32.500 0.008 0.000 0.713 156 K HN 0.409 nan 8.250 nan 0.000 0.439 157 Q N 1.139 120.943 119.800 0.006 0.000 2.297 157 Q HA -0.168 4.170 4.340 -0.004 0.000 0.208 157 Q C 0.745 176.753 176.000 0.014 0.000 0.981 157 Q CA 1.522 57.331 55.803 0.011 0.000 0.876 157 Q CB -0.041 28.703 28.738 0.010 0.000 0.921 157 Q HN 0.166 nan 8.270 nan 0.000 0.446 158 K N 0.138 120.544 120.400 0.009 0.000 2.414 158 K HA 0.106 4.423 4.320 -0.004 0.000 0.204 158 K C -0.242 176.374 176.600 0.027 0.000 1.026 158 K CA 0.123 56.420 56.287 0.018 0.000 1.108 158 K CB 0.406 32.914 32.500 0.014 0.000 0.855 158 K HN 0.135 nan 8.250 nan 0.000 0.517 159 N N 0.847 119.563 118.700 0.026 0.000 2.725 159 N HA -0.179 4.559 4.740 -0.004 0.000 0.249 159 N C -0.501 175.052 175.510 0.071 0.000 1.103 159 N CA 1.134 54.216 53.050 0.054 0.000 0.707 159 N CB -0.916 37.617 38.487 0.075 0.000 1.043 159 N HN 0.509 nan 8.380 nan 0.000 0.553 160 G N -1.152 107.616 108.800 -0.052 0.000 2.947 160 G HA2 0.716 4.673 3.960 -0.004 0.000 0.293 160 G HA3 0.716 4.673 3.960 -0.004 0.000 0.293 160 G C -0.736 173.878 174.900 -0.478 0.000 1.243 160 G CA -0.285 44.652 45.100 -0.271 0.000 0.802 160 G HN 0.637 nan 8.290 nan 0.000 0.560 161 I N -2.369 117.830 120.570 -0.617 0.000 2.934 161 I HA 0.826 4.993 4.170 -0.004 0.000 0.306 161 I C -1.135 174.851 176.117 -0.218 0.000 1.110 161 I CA -1.274 59.749 61.300 -0.462 0.000 1.019 161 I CB 2.660 40.248 38.000 -0.685 0.000 1.227 161 I HN 0.472 nan 8.210 nan 0.000 0.434 162 K N 3.526 123.865 120.400 -0.101 0.000 2.318 162 K HA 0.871 5.189 4.320 -0.004 0.000 0.249 162 K C -1.496 175.129 176.600 0.041 0.000 0.942 162 K CA -1.009 55.278 56.287 -0.001 0.000 0.808 162 K CB 2.860 35.381 32.500 0.036 0.000 1.189 162 K HN 0.442 nan 8.250 nan 0.000 0.428 163 V N 1.266 121.243 119.914 0.104 0.000 2.733 163 V HA 0.387 4.505 4.120 -0.004 0.000 0.306 163 V C -1.075 175.127 176.094 0.179 0.000 1.084 163 V CA -0.845 61.559 62.300 0.174 0.000 0.905 163 V CB 1.803 33.769 31.823 0.239 0.000 1.010 163 V HN 0.945 nan 8.190 nan 0.000 0.424 164 N N 3.794 122.605 118.700 0.185 0.000 2.249 164 N HA 0.833 5.570 4.740 -0.004 0.000 0.296 164 N C -1.649 173.971 175.510 0.185 0.000 1.051 164 N CA -0.342 52.698 53.050 -0.016 0.000 0.815 164 N CB 2.722 41.144 38.487 -0.109 0.000 1.487 164 N HN 0.640 nan 8.380 nan 0.000 0.475 165 F N -0.347 119.498 119.950 -0.176 0.000 2.799 165 F HA 0.469 4.993 4.527 -0.004 0.000 0.316 165 F C -2.003 173.696 175.800 -0.169 0.000 1.155 165 F CA -1.108 56.823 58.000 -0.114 0.000 0.916 165 F CB 0.779 39.721 39.000 -0.097 0.000 1.294 165 F HN 0.155 nan 8.300 nan 0.000 0.447 166 K N 2.446 122.860 120.400 0.023 0.000 2.259 166 K HA 0.722 5.040 4.320 -0.004 0.000 0.252 166 K C -1.437 175.059 176.600 -0.172 0.000 0.936 166 K CA -0.951 55.276 56.287 -0.101 0.000 0.810 166 K CB 2.467 34.939 32.500 -0.048 0.000 1.143 166 K HN 0.467 nan 8.250 nan 0.000 0.427 167 I N 2.673 123.049 120.570 -0.323 0.000 2.433 167 I HA 0.341 4.509 4.170 -0.004 0.000 0.292 167 I C -0.243 175.633 176.117 -0.402 0.000 1.001 167 I CA -0.781 60.114 61.300 -0.674 0.000 1.119 167 I CB 1.673 39.286 38.000 -0.646 0.000 1.289 167 I HN 0.501 nan 8.210 nan 0.000 0.438 168 R N 5.119 125.479 120.500 -0.232 0.000 2.265 168 R HA 0.414 4.752 4.340 -0.004 0.000 0.328 168 R C -0.672 175.496 176.300 -0.220 0.000 0.969 168 R CA -0.666 55.355 56.100 -0.131 0.000 0.832 168 R CB 1.212 31.517 30.300 0.008 0.000 1.139 168 R HN 0.465 nan 8.270 nan 0.000 0.457 169 H N 1.959 121.026 119.070 -0.006 0.000 2.489 169 H HA 0.179 4.734 4.556 -0.002 0.000 0.322 169 H C -0.143 175.192 175.328 0.012 0.000 1.091 169 H CA -0.685 55.348 56.048 -0.025 0.000 1.291 169 H CB 1.128 30.920 29.762 0.049 0.000 1.436 169 H HN 0.359 nan 8.280 nan 0.000 0.480 170 N N 3.176 121.945 118.700 0.115 0.000 2.468 170 N HA 0.059 4.797 4.740 -0.004 0.000 0.265 170 N C 0.377 175.948 175.510 0.101 0.000 1.199 170 N CA 0.088 53.191 53.050 0.088 0.000 0.928 170 N CB 0.715 39.242 38.487 0.066 0.000 1.059 170 N HN 0.437 nan 8.380 nan 0.000 0.467 171 I N 1.253 121.872 120.570 0.081 0.000 2.612 171 I HA 0.011 4.178 4.170 -0.004 0.000 0.295 171 I C 1.937 178.089 176.117 0.059 0.000 1.011 171 I CA -0.448 60.892 61.300 0.068 0.000 1.326 171 I CB 0.919 38.953 38.000 0.058 0.000 1.427 171 I HN 0.589 nan 8.210 nan 0.000 0.537 172 E N 2.435 122.668 120.200 0.055 0.000 2.268 172 E HA -0.233 4.114 4.350 -0.004 0.000 0.195 172 E C 0.701 177.325 176.600 0.040 0.000 0.995 172 E CA 1.197 57.627 56.400 0.050 0.000 0.836 172 E CB -0.271 29.458 29.700 0.049 0.000 0.763 172 E HN 0.787 nan 8.360 nan 0.000 0.491 173 D N 0.220 120.641 120.400 0.036 0.000 2.363 173 D HA 0.028 4.666 4.640 -0.004 0.000 0.226 173 D C 1.392 177.709 176.300 0.029 0.000 1.020 173 D CA 0.815 54.833 54.000 0.029 0.000 0.892 173 D CB 0.275 41.091 40.800 0.026 0.000 0.900 173 D HN 0.377 nan 8.370 nan 0.000 0.531 174 G N -0.894 107.926 108.800 0.033 0.000 2.194 174 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.236 174 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.236 174 G C 0.483 175.401 174.900 0.031 0.000 0.987 174 G CA 0.379 45.498 45.100 0.031 0.000 0.635 174 G HN 0.627 nan 8.290 nan 0.000 0.520 175 S N -0.933 114.787 115.700 0.033 0.000 2.598 175 S HA 0.778 5.246 4.470 -0.004 0.000 0.267 175 S C 0.509 175.136 174.600 0.044 0.000 1.189 175 S CA 0.477 58.697 58.200 0.034 0.000 1.010 175 S CB 1.129 64.348 63.200 0.032 0.000 1.084 175 S HN 1.669 nan 8.310 nan 0.000 0.541 176 V N 0.823 120.765 119.914 0.047 0.000 2.789 176 V HA 0.704 4.821 4.120 -0.004 0.000 0.311 176 V C -1.079 175.063 176.094 0.080 0.000 1.073 176 V CA -0.993 61.344 62.300 0.061 0.000 0.921 176 V CB 1.391 33.239 31.823 0.042 0.000 1.009 176 V HN 0.779 nan 8.190 nan 0.000 0.426 177 Q N 3.474 123.349 119.800 0.125 0.000 2.368 177 Q HA 0.595 4.933 4.340 -0.004 0.000 0.256 177 Q C -1.030 175.077 176.000 0.180 0.000 0.980 177 Q CA -0.263 55.643 55.803 0.171 0.000 0.887 177 Q CB 1.152 30.027 28.738 0.228 0.000 1.221 177 Q HN 0.867 nan 8.270 nan 0.000 0.458 178 L N 2.860 124.153 121.223 0.116 0.000 2.380 178 L HA 0.600 4.937 4.340 -0.004 0.000 0.273 178 L C -0.098 176.792 176.870 0.033 0.000 1.138 178 L CA -0.576 54.293 54.840 0.049 0.000 0.832 178 L CB 0.890 42.962 42.059 0.021 0.000 1.124 178 L HN 0.782 nan 8.230 nan 0.000 0.454 179 A N 2.965 125.737 122.820 -0.079 0.000 2.545 179 A HA 0.309 4.627 4.320 -0.004 0.000 0.300 179 A C -0.819 176.660 177.584 -0.174 0.000 1.252 179 A CA -0.644 51.211 52.037 -0.303 0.000 0.753 179 A CB 0.403 19.231 19.000 -0.288 0.000 1.144 179 A HN 0.655 nan 8.150 nan 0.000 0.457 180 D N 1.930 122.233 120.400 -0.161 0.000 2.339 180 D HA 0.262 4.899 4.640 -0.004 0.000 0.241 180 D C -0.716 175.509 176.300 -0.125 0.000 1.183 180 D CA 0.418 54.372 54.000 -0.076 0.000 0.859 180 D CB 0.570 41.429 40.800 0.099 0.000 1.067 180 D HN 0.573 nan 8.370 nan 0.000 0.484 181 H N 2.061 120.772 119.070 -0.598 0.000 2.488 181 H HA 0.271 4.826 4.556 -0.002 0.000 0.322 181 H C -0.704 174.212 175.328 -0.687 0.000 1.078 181 H CA -0.149 55.479 56.048 -0.700 0.000 1.260 181 H CB 0.522 29.421 29.762 -1.439 0.000 1.425 181 H HN 0.297 nan 8.280 nan 0.000 0.471 182 Y N 1.464 121.710 120.300 -0.091 0.000 2.352 182 Y HA 0.342 4.891 4.550 -0.002 0.000 0.339 182 Y C 0.165 176.072 175.900 0.012 0.000 0.992 182 Y CA -0.632 57.470 58.100 0.003 0.000 1.100 182 Y CB 1.659 40.168 38.460 0.083 0.000 1.192 182 Y HN 0.560 nan 8.280 nan 0.000 0.458 183 Q N 2.645 122.542 119.800 0.161 0.000 2.389 183 Q HA 0.557 4.894 4.340 -0.004 0.000 0.277 183 Q C -1.907 174.175 176.000 0.136 0.000 1.082 183 Q CA -0.948 54.950 55.803 0.159 0.000 0.810 183 Q CB 2.617 31.482 28.738 0.211 0.000 1.374 183 Q HN 0.803 nan 8.270 nan 0.000 0.422 184 Q N 1.761 121.632 119.800 0.118 0.000 2.315 184 Q HA 0.481 4.819 4.340 -0.004 0.000 0.273 184 Q C -1.814 174.234 176.000 0.081 0.000 1.053 184 Q CA -0.606 55.240 55.803 0.072 0.000 0.817 184 Q CB 1.996 30.775 28.738 0.068 0.000 1.326 184 Q HN 0.650 nan 8.270 nan 0.000 0.423 185 N N 0.675 119.378 118.700 0.005 0.000 2.269 185 N HA 0.634 5.371 4.740 -0.004 0.000 0.304 185 N C -1.644 173.892 175.510 0.042 0.000 1.072 185 N CA -0.470 52.616 53.050 0.060 0.000 0.802 185 N CB 2.210 40.695 38.487 -0.004 0.000 1.348 185 N HN 0.537 nan 8.380 nan 0.000 0.484 186 T N -1.961 112.739 114.554 0.244 0.000 2.912 186 T HA 0.592 4.939 4.350 -0.004 0.000 0.299 186 T C -3.098 171.839 174.700 0.394 0.000 1.052 186 T CA -1.986 60.274 62.100 0.266 0.000 0.996 186 T CB 2.261 71.222 68.868 0.154 0.000 1.070 186 T HN 0.168 nan 8.240 nan 0.000 0.465 187 P HA 0.323 nan 4.420 nan 0.000 0.271 187 P C 0.534 177.944 177.300 0.183 0.000 1.218 187 P CA -0.506 62.747 63.100 0.255 0.000 0.780 187 P CB 1.111 32.899 31.700 0.147 0.000 0.901 188 I N 0.718 121.378 120.570 0.151 0.000 2.480 188 I HA 0.005 4.172 4.170 -0.004 0.000 0.251 188 I C 1.701 177.865 176.117 0.078 0.000 1.124 188 I CA 0.815 62.179 61.300 0.107 0.000 1.444 188 I CB -0.604 37.448 38.000 0.088 0.000 1.098 188 I HN 0.438 nan 8.210 nan 0.000 0.428 189 G N -0.173 108.668 108.800 0.067 0.000 2.634 189 G HA2 -0.048 3.909 3.960 -0.004 0.000 0.255 189 G HA3 -0.048 3.909 3.960 -0.004 0.000 0.255 189 G C -0.062 174.866 174.900 0.047 0.000 1.205 189 G CA -0.060 45.069 45.100 0.048 0.000 0.884 189 G HN 0.125 nan 8.290 nan 0.000 0.549 190 D N -1.011 119.410 120.400 0.035 0.000 2.349 190 D HA 0.171 4.808 4.640 -0.004 0.000 0.214 190 D C 1.529 177.844 176.300 0.026 0.000 1.063 190 D CA 0.353 54.372 54.000 0.032 0.000 0.847 190 D CB -0.111 40.705 40.800 0.027 0.000 0.933 190 D HN 0.467 nan 8.370 nan 0.000 0.513 191 G N 0.647 109.459 108.800 0.020 0.000 2.599 191 G HA2 0.395 4.352 3.960 -0.004 0.000 0.264 191 G HA3 0.395 4.352 3.960 -0.004 0.000 0.264 191 G C -2.073 172.833 174.900 0.009 0.000 1.200 191 G CA -0.894 44.213 45.100 0.010 0.000 0.896 191 G HN 0.068 nan 8.290 nan 0.000 0.536 192 P HA 0.279 nan 4.420 nan 0.000 0.269 192 P C -0.187 177.104 177.300 -0.016 0.000 1.215 192 P CA -0.135 62.965 63.100 0.000 0.000 0.780 192 P CB 1.116 32.812 31.700 -0.006 0.000 0.898 193 V N -0.657 119.254 119.914 -0.005 0.000 2.962 193 V HA 0.470 4.587 4.120 -0.004 0.000 0.313 193 V C -0.254 175.837 176.094 -0.005 0.000 1.099 193 V CA -1.304 60.976 62.300 -0.034 0.000 0.971 193 V CB 1.744 33.558 31.823 -0.015 0.000 1.028 193 V HN 0.282 nan 8.190 nan 0.000 0.430 194 L N 3.474 124.669 121.223 -0.047 0.000 2.385 194 L HA 0.375 4.712 4.340 -0.004 0.000 0.281 194 L C -0.355 176.560 176.870 0.075 0.000 1.106 194 L CA 0.005 54.824 54.840 -0.035 0.000 0.856 194 L CB 0.458 42.444 42.059 -0.123 0.000 1.186 194 L HN 0.507 nan 8.230 nan 0.000 0.453 195 L N 6.694 127.956 121.223 0.066 0.000 2.264 195 L HA 0.442 4.779 4.340 -0.004 0.000 0.289 195 L C -1.898 175.031 176.870 0.099 0.000 1.044 195 L CA -1.823 53.065 54.840 0.080 0.000 0.807 195 L CB 1.324 43.415 42.059 0.053 0.000 1.192 195 L HN 0.400 nan 8.230 nan 0.000 0.425 196 P HA 0.223 nan 4.420 nan 0.000 0.281 196 P C -1.021 176.428 177.300 0.248 0.000 1.249 196 P CA -0.661 62.611 63.100 0.286 0.000 0.810 196 P CB 1.026 32.931 31.700 0.342 0.000 1.008 197 D N 0.989 121.527 120.400 0.230 0.000 2.368 197 D HA 0.047 4.684 4.640 -0.004 0.000 0.240 197 D C 0.308 176.676 176.300 0.114 0.000 1.169 197 D CA 0.334 54.344 54.000 0.016 0.000 0.906 197 D CB 0.054 40.722 40.800 -0.219 0.000 1.187 197 D HN 0.252 nan 8.370 nan 0.000 0.435 198 N N 2.168 120.925 118.700 0.095 0.000 2.357 198 N HA -0.008 4.729 4.740 -0.004 0.000 0.257 198 N C 0.271 175.898 175.510 0.195 0.000 1.250 198 N CA 0.660 53.786 53.050 0.127 0.000 0.862 198 N CB 0.156 38.701 38.487 0.097 0.000 1.066 198 N HN 0.488 nan 8.380 nan 0.000 0.468 199 H N -0.688 118.429 119.070 0.077 0.000 3.054 199 H HA 0.442 4.995 4.556 -0.006 0.000 0.271 199 H C -1.216 174.183 175.328 0.119 0.000 1.551 199 H CA -0.840 55.227 56.048 0.033 0.000 1.196 199 H CB 0.712 30.413 29.762 -0.102 0.000 1.867 199 H HN 0.508 nan 8.280 nan 0.000 0.637 200 Y N -0.572 119.679 120.300 -0.082 0.000 2.615 200 Y HA 0.700 5.247 4.550 -0.005 0.000 0.341 200 Y C -1.796 173.988 175.900 -0.193 0.000 1.089 200 Y CA -1.473 56.446 58.100 -0.303 0.000 1.049 200 Y CB 1.462 39.578 38.460 -0.573 0.000 1.296 200 Y HN 0.519 nan 8.280 nan 0.000 0.470 201 L N 2.583 123.783 121.223 -0.037 0.000 2.322 201 L HA 0.591 4.929 4.340 -0.004 0.000 0.281 201 L C -0.632 176.281 176.870 0.072 0.000 1.014 201 L CA -0.953 53.845 54.840 -0.071 0.000 0.815 201 L CB 2.089 44.127 42.059 -0.036 0.000 1.247 201 L HN 0.743 nan 8.230 nan 0.000 0.421 202 S N 2.024 117.736 115.700 0.019 0.000 2.457 202 S HA 0.555 5.023 4.470 -0.004 0.000 0.289 202 S C -0.938 173.649 174.600 -0.022 0.000 1.163 202 S CA -0.469 57.780 58.200 0.082 0.000 1.078 202 S CB 0.578 63.846 63.200 0.113 0.000 0.987 202 S HN 0.239 nan 8.310 nan 0.000 0.482 203 Y N 1.704 122.005 120.300 0.002 0.000 2.377 203 Y HA 0.477 5.022 4.550 -0.008 0.000 0.339 203 Y C 0.292 176.237 175.900 0.075 0.000 1.011 203 Y CA -0.705 57.413 58.100 0.030 0.000 1.093 203 Y CB 1.519 39.980 38.460 0.001 0.000 1.201 203 Y HN 0.548 nan 8.280 nan 0.000 0.455 204 Q N 1.310 121.252 119.800 0.238 0.000 2.365 204 Q HA 0.761 5.099 4.340 -0.004 0.000 0.269 204 Q C -1.322 174.820 176.000 0.238 0.000 1.061 204 Q CA -0.856 55.084 55.803 0.229 0.000 0.816 204 Q CB 2.403 31.268 28.738 0.211 0.000 1.325 204 Q HN 0.540 nan 8.270 nan 0.000 0.446 205 S N 0.770 116.591 115.700 0.202 0.000 2.619 205 S HA 0.826 5.293 4.470 -0.004 0.000 0.280 205 S C -1.504 173.160 174.600 0.108 0.000 1.150 205 S CA -0.811 57.447 58.200 0.097 0.000 0.978 205 S CB 1.641 64.777 63.200 -0.106 0.000 1.041 205 S HN 0.643 nan 8.310 nan 0.000 0.485 206 A N 3.602 126.462 122.820 0.067 0.000 2.343 206 A HA 0.843 5.161 4.320 -0.004 0.000 0.316 206 A C -0.968 176.617 177.584 0.002 0.000 1.104 206 A CA -0.635 51.439 52.037 0.061 0.000 0.768 206 A CB 0.692 19.745 19.000 0.088 0.000 1.213 206 A HN 0.775 nan 8.150 nan 0.000 0.456 207 L N 2.330 123.521 121.223 -0.053 0.000 2.329 207 L HA 0.758 5.096 4.340 -0.004 0.000 0.279 207 L C 0.361 177.217 176.870 -0.023 0.000 1.014 207 L CA -0.448 54.290 54.840 -0.170 0.000 0.814 207 L CB 1.979 43.669 42.059 -0.615 0.000 1.257 207 L HN 0.944 nan 8.230 nan 0.000 0.424 208 S N 1.627 117.397 115.700 0.118 0.000 2.705 208 S HA 0.705 5.172 4.470 -0.004 0.000 0.280 208 S C -1.323 173.397 174.600 0.200 0.000 1.174 208 S CA -1.109 57.219 58.200 0.213 0.000 0.823 208 S CB 2.760 66.025 63.200 0.109 0.000 1.162 208 S HN 0.383 nan 8.310 nan 0.000 0.487 209 K N 0.879 121.354 120.400 0.125 0.000 2.375 209 K HA 0.492 4.809 4.320 -0.004 0.000 0.249 209 K C -1.700 175.026 176.600 0.210 0.000 0.942 209 K CA -0.522 55.826 56.287 0.101 0.000 0.806 209 K CB 1.842 34.313 32.500 -0.049 0.000 1.227 209 K HN 0.817 nan 8.250 nan 0.000 0.430 210 D N 2.798 123.448 120.400 0.417 0.000 2.316 210 D HA 0.192 4.829 4.640 -0.004 0.000 0.245 210 D C -1.683 174.636 176.300 0.032 0.000 1.171 210 D CA -2.120 51.928 54.000 0.079 0.000 0.856 210 D CB 1.338 42.060 40.800 -0.129 0.000 1.090 210 D HN 0.033 nan 8.370 nan 0.000 0.476 211 P HA -0.068 nan 4.420 nan 0.000 0.219 211 P C 0.285 177.575 177.300 -0.017 0.000 1.146 211 P CA 0.782 63.888 63.100 0.009 0.000 0.808 211 P CB 0.280 31.981 31.700 0.003 0.000 0.779 212 N N -0.561 118.110 118.700 -0.047 0.000 2.235 212 N HA 0.031 4.769 4.740 -0.004 0.000 0.209 212 N C 0.150 175.602 175.510 -0.097 0.000 1.122 212 N CA 0.211 53.225 53.050 -0.060 0.000 0.845 212 N CB 0.202 38.655 38.487 -0.057 0.000 1.004 212 N HN 0.205 nan 8.380 nan 0.000 0.499 213 E N 1.134 121.245 120.200 -0.149 0.000 2.133 213 E HA 0.227 4.574 4.350 -0.004 0.000 0.274 213 E C 0.490 177.022 176.600 -0.113 0.000 0.930 213 E CA -0.314 55.940 56.400 -0.243 0.000 0.770 213 E CB 0.975 30.267 29.700 -0.679 0.000 1.104 213 E HN -0.108 nan 8.360 nan 0.000 0.403 214 K N 3.247 123.610 120.400 -0.061 0.000 2.323 214 K HA 0.172 4.490 4.320 -0.004 0.000 0.197 214 K C 0.331 176.957 176.600 0.044 0.000 1.043 214 K CA 0.151 56.440 56.287 0.002 0.000 0.997 214 K CB 0.324 32.823 32.500 -0.002 0.000 0.807 214 K HN 0.354 nan 8.250 nan 0.000 0.497 215 R N 1.597 122.121 120.500 0.040 0.000 2.707 215 R HA 0.040 4.377 4.340 -0.004 0.000 0.270 215 R C -0.061 176.372 176.300 0.223 0.000 1.083 215 R CA -0.440 55.722 56.100 0.103 0.000 1.182 215 R CB 0.258 30.607 30.300 0.082 0.000 1.084 215 R HN -0.065 nan 8.270 nan 0.000 0.528 216 D N 1.471 122.019 120.400 0.247 0.000 2.348 216 D HA 0.048 4.686 4.640 -0.004 0.000 0.253 216 D C -0.593 175.990 176.300 0.472 0.000 1.161 216 D CA 0.453 54.657 54.000 0.340 0.000 0.876 216 D CB 0.398 41.393 40.800 0.325 0.000 1.160 216 D HN 0.540 nan 8.370 nan 0.000 0.459 217 H N 1.713 120.815 119.070 0.054 0.000 2.981 217 H HA 0.497 5.051 4.556 -0.004 0.000 0.327 217 H C -1.724 172.964 175.328 -1.066 0.000 1.342 217 H CA -1.097 54.709 56.048 -0.404 0.000 1.123 217 H CB 0.888 30.537 29.762 -0.187 0.000 1.851 217 H HN 0.427 nan 8.280 nan 0.000 0.531 218 M N 2.328 121.331 119.600 -0.994 0.000 2.322 218 M HA 0.401 4.878 4.480 -0.004 0.000 0.286 218 M C -2.005 174.236 176.300 -0.098 0.000 1.111 218 M CA -0.823 54.095 55.300 -0.636 0.000 0.941 218 M CB 2.157 34.354 32.600 -0.671 0.000 1.671 218 M HN 0.400 nan 8.290 nan 0.000 0.470 219 V N 5.271 125.186 119.914 0.002 0.000 2.394 219 V HA 0.505 4.623 4.120 -0.004 0.000 0.282 219 V C -0.890 175.228 176.094 0.039 0.000 1.031 219 V CA -0.680 61.634 62.300 0.024 0.000 0.881 219 V CB 1.445 33.291 31.823 0.040 0.000 0.982 219 V HN 0.708 nan 8.190 nan 0.000 0.451 220 L N 6.923 128.174 121.223 0.046 0.000 2.349 220 L HA 0.713 5.051 4.340 -0.004 0.000 0.278 220 L C -1.103 175.759 176.870 -0.013 0.000 0.996 220 L CA -0.464 54.416 54.840 0.067 0.000 0.825 220 L CB 1.578 43.789 42.059 0.252 0.000 1.243 220 L HN 0.585 nan 8.230 nan 0.000 0.412 221 L N 4.652 125.854 121.223 -0.034 0.000 2.325 221 L HA 0.628 4.965 4.340 -0.004 0.000 0.281 221 L C -0.841 175.959 176.870 -0.117 0.000 1.004 221 L CA 0.138 54.912 54.840 -0.109 0.000 0.823 221 L CB 1.467 43.486 42.059 -0.067 0.000 1.236 221 L HN 0.754 nan 8.230 nan 0.000 0.415 222 E N 4.016 124.072 120.200 -0.241 0.000 2.266 222 E HA 0.501 4.849 4.350 -0.004 0.000 0.268 222 E C -1.729 174.619 176.600 -0.420 0.000 0.879 222 E CA -0.549 55.760 56.400 -0.152 0.000 0.762 222 E CB 1.936 31.631 29.700 -0.008 0.000 1.199 222 E HN 0.462 nan 8.360 nan 0.000 0.422 223 F N 1.482 121.424 119.950 -0.014 0.000 2.507 223 F HA 0.486 5.013 4.527 -0.000 0.000 0.325 223 F C -0.478 175.217 175.800 -0.175 0.000 1.116 223 F CA -0.792 57.175 58.000 -0.054 0.000 0.930 223 F CB 1.758 40.747 39.000 -0.019 0.000 1.146 223 F HN 0.082 nan 8.300 nan 0.000 0.447 224 V N 2.116 121.983 119.914 -0.079 0.000 2.612 224 V HA 0.544 4.661 4.120 -0.004 0.000 0.301 224 V C -0.775 175.186 176.094 -0.222 0.000 1.059 224 V CA -0.642 61.431 62.300 -0.380 0.000 0.886 224 V CB 2.050 33.447 31.823 -0.710 0.000 1.007 224 V HN 0.793 nan 8.190 nan 0.000 0.426 225 T N 3.746 118.160 114.554 -0.233 0.000 2.879 225 T HA 0.703 5.051 4.350 -0.004 0.000 0.290 225 T C 0.130 174.640 174.700 -0.316 0.000 0.993 225 T CA -0.262 61.715 62.100 -0.205 0.000 0.975 225 T CB 1.763 70.565 68.868 -0.111 0.000 0.981 225 T HN 0.974 nan 8.240 nan 0.000 0.439 226 A N 2.534 125.062 122.820 -0.488 0.000 2.407 226 A HA 0.854 5.171 4.320 -0.004 0.000 0.248 226 A C 0.389 177.673 177.584 -0.500 0.000 1.082 226 A CA -0.183 51.471 52.037 -0.637 0.000 0.785 226 A CB 0.064 18.271 19.000 -1.321 0.000 1.020 226 A HN 1.236 nan 8.150 nan 0.000 0.489 227 A N -0.207 122.231 122.820 -0.636 0.000 2.557 227 A HA 0.799 5.116 4.320 -0.004 0.000 0.292 227 A C 0.574 177.730 177.584 -0.714 0.000 1.139 227 A CA -0.011 51.645 52.037 -0.635 0.000 0.665 227 A CB 0.147 18.755 19.000 -0.654 0.000 1.285 227 A HN 2.642 nan 8.150 nan 0.000 0.433 228 G N -1.368 107.218 108.800 -0.357 0.000 2.163 228 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.213 228 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.213 228 G C -0.169 174.746 174.900 0.025 0.000 0.991 228 G CA 0.224 45.281 45.100 -0.072 0.000 0.653 228 G HN 1.129 nan 8.290 nan 0.000 0.518 229 I N 2.829 123.395 120.570 -0.007 0.000 2.495 229 I HA 0.312 4.479 4.170 -0.004 0.000 0.277 229 I C 1.050 177.268 176.117 0.167 0.000 1.045 229 I CA -0.217 61.102 61.300 0.031 0.000 1.135 229 I CB 1.225 39.173 38.000 -0.087 0.000 1.241 229 I HN 0.271 nan 8.210 nan 0.000 0.469 230 T N 0.000 114.622 114.554 0.113 0.000 3.816 230 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 230 T CA 0.000 62.133 62.100 0.055 0.000 1.349 230 T CB 0.000 68.870 68.868 0.004 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658