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 2bfa_1_D DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXXDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVXXXXX XXXXXHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.922 176.094 -0.287 0.000 1.182 6 V CA 0.000 62.151 62.300 -0.248 0.000 1.235 6 V CB 0.000 31.690 31.823 -0.221 0.000 1.184 7 P HA 0.618 nan 4.420 nan 0.000 0.278 7 P C -0.956 176.223 177.300 -0.202 0.000 1.258 7 P CA -0.349 62.572 63.100 -0.299 0.000 0.811 7 P CB 1.860 33.303 31.700 -0.429 0.000 1.063 8 V N 0.376 120.264 119.914 -0.043 0.000 2.555 8 V HA 0.670 4.790 4.120 -0.000 0.000 0.302 8 V C 0.055 176.257 176.094 0.179 0.000 1.038 8 V CA -0.714 61.573 62.300 -0.022 0.000 0.887 8 V CB 1.453 33.256 31.823 -0.034 0.000 0.991 8 V HN 0.856 nan 8.190 nan 0.000 0.434 9 A N 4.375 127.276 122.820 0.135 0.000 2.343 9 A HA 0.850 5.170 4.320 -0.000 0.000 0.316 9 A C -1.234 176.429 177.584 0.132 0.000 1.104 9 A CA -0.547 51.542 52.037 0.087 0.000 0.768 9 A CB 1.393 20.308 19.000 -0.140 0.000 1.213 9 A HN 0.833 nan 8.150 nan 0.000 0.456 10 L N 3.571 124.892 121.223 0.163 0.000 2.265 10 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 10 L C -1.100 175.837 176.870 0.112 0.000 1.033 10 L CA -0.176 54.770 54.840 0.176 0.000 0.814 10 L CB 1.327 43.519 42.059 0.222 0.000 1.203 10 L HN 0.356 nan 8.230 nan 0.000 0.423 11 V N 4.263 124.249 119.914 0.119 0.000 2.376 11 V HA 0.418 4.537 4.120 -0.000 0.000 0.287 11 V C 0.380 176.558 176.094 0.142 0.000 1.015 11 V CA -0.388 61.968 62.300 0.093 0.000 0.834 11 V CB 1.471 33.340 31.823 0.077 0.000 1.001 11 V HN 0.885 nan 8.190 nan 0.000 0.428 12 T N 1.006 115.614 114.554 0.090 0.000 2.913 12 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 12 T C 1.087 175.929 174.700 0.237 0.000 1.029 12 T CA 0.412 62.570 62.100 0.097 0.000 1.104 12 T CB 1.302 70.065 68.868 -0.175 0.000 0.964 12 T HN 1.901 nan 8.240 nan 0.000 0.532 13 G N 1.274 110.381 108.800 0.511 0.000 2.338 13 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.296 13 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.296 13 G C 0.723 175.746 174.900 0.206 0.000 1.040 13 G CA 0.046 45.339 45.100 0.322 0.000 1.004 13 G HN 1.555 nan 8.290 nan 0.000 0.509 14 A N -0.896 122.049 122.820 0.209 0.000 2.251 14 A HA 0.665 4.984 4.320 -0.000 0.000 0.209 14 A C 2.462 180.109 177.584 0.104 0.000 1.187 14 A CA 1.362 53.482 52.037 0.139 0.000 0.823 14 A CB -0.194 18.891 19.000 0.142 0.000 0.846 14 A HN 1.752 nan 8.150 nan 0.000 0.486 15 A N 0.618 123.503 122.820 0.109 0.000 1.902 15 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 15 A C 1.265 178.870 177.584 0.036 0.000 1.181 15 A CA 1.557 53.627 52.037 0.056 0.000 0.623 15 A CB -0.112 18.910 19.000 0.038 0.000 0.818 15 A HN 0.629 nan 8.150 nan 0.000 0.443 16 K N -3.748 116.682 120.400 0.050 0.000 2.367 16 K HA 0.657 4.977 4.320 -0.000 0.000 0.272 16 K C 0.064 176.688 176.600 0.040 0.000 1.046 16 K CA -0.936 55.372 56.287 0.036 0.000 0.895 16 K CB 1.325 33.843 32.500 0.030 0.000 1.512 16 K HN 0.093 nan 8.250 nan 0.000 0.433 17 R N -0.655 119.863 120.500 0.030 0.000 3.793 17 R HA -0.287 4.053 4.340 -0.000 0.000 0.464 17 R C 1.622 177.937 176.300 0.025 0.000 0.241 17 R CA 1.758 57.874 56.100 0.026 0.000 1.464 17 R CB -1.841 28.476 30.300 0.028 0.000 0.954 17 R HN 0.591 nan 8.270 nan 0.000 0.583 18 L N 0.129 121.367 121.223 0.025 0.000 2.056 18 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 18 L C 2.593 179.481 176.870 0.031 0.000 1.078 18 L CA 1.993 56.846 54.840 0.023 0.000 0.749 18 L CB -1.060 41.009 42.059 0.016 0.000 0.901 18 L HN 0.854 nan 8.230 nan 0.000 0.433 19 G N 0.056 108.882 108.800 0.044 0.000 2.476 19 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 19 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 19 G C 1.753 176.683 174.900 0.051 0.000 1.164 19 G CA 0.983 46.117 45.100 0.057 0.000 0.768 19 G HN 0.296 nan 8.290 nan 0.000 0.560 20 R N 0.103 120.630 120.500 0.045 0.000 2.081 20 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 20 R C 2.692 179.008 176.300 0.026 0.000 1.131 20 R CA 1.829 57.950 56.100 0.034 0.000 0.960 20 R CB -0.533 29.782 30.300 0.025 0.000 0.856 20 R HN 0.350 nan 8.270 nan 0.000 0.436 21 S N 0.122 115.837 115.700 0.024 0.000 2.368 21 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 21 S C 1.908 176.522 174.600 0.024 0.000 1.030 21 S CA 1.250 59.464 58.200 0.022 0.000 0.999 21 S CB -0.164 63.047 63.200 0.020 0.000 0.844 21 S HN 0.382 nan 8.310 nan 0.000 0.459 22 I N 1.361 121.944 120.570 0.021 0.000 2.226 22 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 22 I C 2.744 178.867 176.117 0.009 0.000 1.100 22 I CA 1.104 62.410 61.300 0.010 0.000 1.374 22 I CB -0.490 37.512 38.000 0.005 0.000 1.057 22 I HN 0.364 nan 8.210 nan 0.000 0.413 23 A N 0.437 123.273 122.820 0.026 0.000 1.877 23 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 23 A C 2.198 179.821 177.584 0.064 0.000 1.186 23 A CA 1.736 53.798 52.037 0.042 0.000 0.620 23 A CB -0.609 18.423 19.000 0.054 0.000 0.822 23 A HN 0.425 nan 8.150 nan 0.000 0.443 24 E N -0.675 119.553 120.200 0.047 0.000 2.077 24 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 24 E C 2.156 178.813 176.600 0.095 0.000 0.989 24 E CA 0.797 57.231 56.400 0.058 0.000 0.800 24 E CB -0.390 29.326 29.700 0.028 0.000 0.746 24 E HN 0.611 nan 8.360 nan 0.000 0.452 25 G N 1.305 110.142 108.800 0.063 0.000 2.459 25 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 25 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 25 G C 1.572 176.516 174.900 0.074 0.000 1.183 25 G CA 0.666 45.803 45.100 0.061 0.000 0.776 25 G HN 0.090 nan 8.290 nan 0.000 0.552 26 L N -0.478 120.765 121.223 0.034 0.000 2.046 26 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 26 L C 2.690 179.673 176.870 0.187 0.000 1.077 26 L CA 1.343 56.185 54.840 0.002 0.000 0.747 26 L CB -0.564 41.346 42.059 -0.249 0.000 0.896 26 L HN 0.323 nan 8.230 nan 0.000 0.432 27 H N 0.462 119.576 119.070 0.073 0.000 2.353 27 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 27 H C 2.089 177.458 175.328 0.070 0.000 1.090 27 H CA 1.569 57.663 56.048 0.076 0.000 1.327 27 H CB 0.339 30.129 29.762 0.046 0.000 1.383 27 H HN 0.337 nan 8.280 nan 0.000 0.508 28 A N 0.945 123.870 122.820 0.176 0.000 2.070 28 A HA -0.110 4.209 4.320 -0.000 0.000 0.220 28 A C 2.094 179.707 177.584 0.048 0.000 1.159 28 A CA 1.315 53.416 52.037 0.106 0.000 0.656 28 A CB -0.110 18.953 19.000 0.105 0.000 0.800 28 A HN 0.386 nan 8.150 nan 0.000 0.453 29 E N -1.518 118.733 120.200 0.085 0.000 2.478 29 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 29 E C 1.263 177.848 176.600 -0.026 0.000 1.045 29 E CA 0.749 57.197 56.400 0.080 0.000 0.868 29 E CB 0.126 29.949 29.700 0.205 0.000 0.885 29 E HN 0.778 nan 8.360 nan 0.000 0.505 30 G N 0.486 109.232 108.800 -0.089 0.000 2.192 30 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.193 30 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.193 30 G C -0.123 174.605 174.900 -0.287 0.000 0.999 30 G CA -0.415 44.550 45.100 -0.225 0.000 0.659 30 G HN 0.187 nan 8.290 nan 0.000 0.503 31 Y N 1.554 121.722 120.300 -0.220 0.000 2.411 31 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 31 Y C 1.085 176.808 175.900 -0.295 0.000 1.186 31 Y CA 0.515 58.483 58.100 -0.221 0.000 1.381 31 Y CB 1.001 39.384 38.460 -0.127 0.000 1.273 31 Y HN 0.434 nan 8.280 nan 0.000 0.546 32 A N 3.221 125.868 122.820 -0.289 0.000 2.363 32 A HA 0.595 4.915 4.320 -0.000 0.000 0.270 32 A C -0.879 176.477 177.584 -0.380 0.000 1.121 32 A CA -0.531 51.176 52.037 -0.550 0.000 0.800 32 A CB 0.201 18.355 19.000 -1.409 0.000 1.052 32 A HN 0.528 nan 8.150 nan 0.000 0.493 33 V N 2.035 121.892 119.914 -0.096 0.000 2.487 33 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 33 V C -0.135 176.145 176.094 0.311 0.000 1.028 33 V CA -0.708 61.659 62.300 0.110 0.000 0.860 33 V CB 1.382 33.297 31.823 0.154 0.000 0.991 33 V HN 1.017 nan 8.190 nan 0.000 0.427 34 C N 7.541 127.044 119.300 0.338 0.000 2.225 34 C HA 0.561 5.021 4.460 -0.000 0.000 0.328 34 C C 0.164 175.295 174.990 0.235 0.000 1.187 34 C CA -0.688 58.538 59.018 0.346 0.000 1.665 34 C CB -1.523 26.429 27.740 0.353 0.000 2.253 34 C HN 0.797 nan 8.230 nan 0.000 0.497 35 L N 8.022 129.370 121.223 0.209 0.000 2.295 35 L HA 0.328 4.668 4.340 -0.000 0.000 0.288 35 L C 0.962 177.966 176.870 0.223 0.000 1.079 35 L CA 0.015 54.972 54.840 0.196 0.000 0.830 35 L CB -0.162 41.994 42.059 0.162 0.000 1.200 35 L HN 0.720 nan 8.230 nan 0.000 0.438 36 H N 4.823 123.975 119.070 0.136 0.000 2.551 36 H HA 0.371 4.927 4.556 -0.000 0.000 0.358 36 H C -1.293 174.139 175.328 0.174 0.000 1.151 36 H CA -0.226 55.876 56.048 0.089 0.000 1.374 36 H CB 1.459 31.253 29.762 0.053 0.000 1.473 36 H HN 0.560 nan 8.280 nan 0.000 0.574 37 Y N 1.269 120.998 120.300 -0.953 0.000 2.656 37 Y HA 0.247 4.797 4.550 -0.000 0.000 0.334 37 Y C -0.038 175.560 175.900 -0.504 0.000 1.179 37 Y CA -0.898 56.871 58.100 -0.552 0.000 1.050 37 Y CB 0.874 39.227 38.460 -0.178 0.000 1.308 37 Y HN 0.728 nan 8.280 nan 0.000 0.456 38 H N 0.562 119.615 119.070 -0.028 0.000 2.311 38 H HA 0.438 4.994 4.556 -0.000 0.000 0.289 38 H C 0.872 176.328 175.328 0.213 0.000 1.022 38 H CA 0.209 56.278 56.048 0.036 0.000 1.416 38 H CB 0.725 30.559 29.762 0.120 0.000 1.480 38 H HN 0.767 nan 8.280 nan 0.000 0.609 39 R N 0.154 120.683 120.500 0.049 0.000 2.279 39 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 39 R C 0.498 176.796 176.300 -0.003 0.000 0.905 39 R CA 0.204 56.261 56.100 -0.072 0.000 1.044 39 R CB 0.743 30.946 30.300 -0.162 0.000 1.056 39 R HN 0.017 nan 8.270 nan 0.000 0.535 40 S N 1.662 117.376 115.700 0.023 0.000 3.811 40 S HA 0.179 4.649 4.470 -0.000 0.000 0.205 40 S C 1.014 175.391 174.600 -0.373 0.000 1.445 40 S CA -0.181 57.960 58.200 -0.097 0.000 1.097 40 S CB 0.795 63.977 63.200 -0.030 0.000 1.350 40 S HN 0.317 nan 8.310 nan 0.000 0.471 41 A N 2.373 124.899 122.820 -0.491 0.000 1.877 41 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 41 A C 2.369 179.680 177.584 -0.454 0.000 1.186 41 A CA 1.643 53.191 52.037 -0.815 0.000 0.620 41 A CB -1.060 17.698 19.000 -0.403 0.000 0.822 41 A HN 0.694 nan 8.150 nan 0.000 0.443 42 A N -0.172 122.499 122.820 -0.248 0.000 1.873 42 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 42 A C 1.903 179.400 177.584 -0.145 0.000 1.193 42 A CA 2.171 54.114 52.037 -0.156 0.000 0.629 42 A CB -0.626 18.314 19.000 -0.099 0.000 0.826 42 A HN 0.537 nan 8.150 nan 0.000 0.447 43 E N -0.099 120.016 120.200 -0.141 0.000 2.072 43 E HA 0.036 4.385 4.350 -0.000 0.000 0.191 43 E C 2.261 178.798 176.600 -0.105 0.000 0.985 43 E CA 1.241 57.583 56.400 -0.096 0.000 0.801 43 E CB -0.471 29.190 29.700 -0.064 0.000 0.750 43 E HN 0.583 nan 8.360 nan 0.000 0.452 44 A N 1.451 124.165 122.820 -0.177 0.000 1.883 44 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 44 A C 1.878 179.404 177.584 -0.096 0.000 1.186 44 A CA 1.784 53.740 52.037 -0.134 0.000 0.624 44 A CB -0.597 18.259 19.000 -0.240 0.000 0.822 44 A HN 0.157 nan 8.150 nan 0.000 0.444 45 N N 0.386 118.998 118.700 -0.146 0.000 2.166 45 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 45 N C 1.872 177.352 175.510 -0.051 0.000 1.019 45 N CA 1.504 54.507 53.050 -0.079 0.000 0.856 45 N CB -0.590 37.843 38.487 -0.089 0.000 0.993 45 N HN 0.484 nan 8.380 nan 0.000 0.426 46 A N 1.068 123.852 122.820 -0.060 0.000 1.902 46 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 46 A C 2.230 179.794 177.584 -0.034 0.000 1.181 46 A CA 0.943 52.955 52.037 -0.042 0.000 0.623 46 A CB -0.658 18.316 19.000 -0.043 0.000 0.818 46 A HN 0.230 nan 8.150 nan 0.000 0.443 47 L N -0.319 120.883 121.223 -0.035 0.000 2.056 47 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 47 L C 2.571 179.422 176.870 -0.033 0.000 1.078 47 L CA 2.543 57.364 54.840 -0.032 0.000 0.749 47 L CB -0.872 41.176 42.059 -0.019 0.000 0.901 47 L HN 0.332 nan 8.230 nan 0.000 0.433 48 S N -0.780 114.914 115.700 -0.010 0.000 2.359 48 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 48 S C 2.165 176.768 174.600 0.005 0.000 1.035 48 S CA 1.375 59.583 58.200 0.013 0.000 1.018 48 S CB -0.524 62.695 63.200 0.031 0.000 0.876 48 S HN 0.677 nan 8.310 nan 0.000 0.448 49 A N 0.419 123.237 122.820 -0.003 0.000 1.883 49 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 49 A C 2.392 179.972 177.584 -0.007 0.000 1.186 49 A CA 2.402 54.439 52.037 0.001 0.000 0.624 49 A CB -1.643 17.354 19.000 -0.005 0.000 0.822 49 A HN 0.583 nan 8.150 nan 0.000 0.444 50 T N 0.582 115.120 114.554 -0.027 0.000 2.652 50 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 50 T C 1.831 176.492 174.700 -0.066 0.000 1.039 50 T CA 1.613 63.690 62.100 -0.039 0.000 1.153 50 T CB -0.450 68.388 68.868 -0.050 0.000 0.863 50 T HN 0.380 nan 8.240 nan 0.000 0.428 51 L N 1.059 122.202 121.223 -0.132 0.000 2.046 51 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 51 L C 2.631 179.484 176.870 -0.028 0.000 1.077 51 L CA 1.019 55.688 54.840 -0.286 0.000 0.747 51 L CB -0.640 41.141 42.059 -0.465 0.000 0.896 51 L HN 0.239 nan 8.230 nan 0.000 0.432 52 N N 0.316 119.039 118.700 0.039 0.000 2.188 52 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 52 N C 1.908 177.469 175.510 0.085 0.000 1.018 52 N CA 1.475 54.587 53.050 0.103 0.000 0.858 52 N CB -0.138 38.407 38.487 0.097 0.000 0.989 52 N HN 0.301 nan 8.380 nan 0.000 0.426 53 A N 1.255 124.105 122.820 0.050 0.000 1.933 53 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 53 A C 2.287 179.905 177.584 0.056 0.000 1.175 53 A CA 1.254 53.318 52.037 0.044 0.000 0.628 53 A CB -0.462 18.553 19.000 0.025 0.000 0.814 53 A HN 0.226 nan 8.150 nan 0.000 0.444 54 R N -1.275 119.264 120.500 0.066 0.000 2.075 54 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 54 R C 0.650 177.023 176.300 0.122 0.000 1.126 54 R CA 1.282 57.439 56.100 0.095 0.000 0.963 54 R CB 0.013 30.388 30.300 0.125 0.000 0.858 54 R HN 0.375 nan 8.270 nan 0.000 0.435 55 R N 0.116 120.711 120.500 0.159 0.000 2.605 55 R HA 0.290 4.630 4.340 -0.000 0.000 0.291 55 R C -2.738 173.650 176.300 0.148 0.000 1.226 55 R CA -2.055 54.127 56.100 0.138 0.000 0.981 55 R CB 1.858 32.236 30.300 0.132 0.000 1.215 55 R HN -0.040 nan 8.270 nan 0.000 0.428 56 P HA -0.060 nan 4.420 nan 0.000 0.263 56 P C -0.562 176.843 177.300 0.175 0.000 1.175 56 P CA 0.524 63.699 63.100 0.124 0.000 0.761 56 P CB 0.426 32.181 31.700 0.090 0.000 0.794 57 N N 1.508 120.344 118.700 0.227 0.000 2.725 57 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 57 N C 0.055 175.857 175.510 0.486 0.000 1.031 57 N CA 1.185 54.456 53.050 0.370 0.000 0.720 57 N CB -1.421 37.272 38.487 0.344 0.000 0.930 57 N HN 0.353 nan 8.380 nan 0.000 0.543 58 S N -2.147 113.786 115.700 0.388 0.000 2.629 58 S HA 0.693 5.163 4.470 -0.000 0.000 0.236 58 S C 0.261 175.085 174.600 0.373 0.000 1.010 58 S CA 0.243 58.618 58.200 0.292 0.000 0.981 58 S CB 0.884 64.249 63.200 0.274 0.000 0.919 58 S HN 0.836 nan 8.310 nan 0.000 0.514 59 A N 1.319 124.440 122.820 0.501 0.000 2.577 59 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 59 A C -0.989 176.774 177.584 0.299 0.000 1.060 59 A CA -0.934 51.351 52.037 0.414 0.000 0.697 59 A CB 0.907 20.029 19.000 0.202 0.000 1.281 59 A HN 0.971 nan 8.150 nan 0.000 0.402 60 I N -1.203 119.507 120.570 0.232 0.000 3.095 60 I HA 0.935 5.105 4.170 -0.000 0.000 0.310 60 I C -0.404 175.753 176.117 0.066 0.000 1.196 60 I CA -0.687 60.607 61.300 -0.011 0.000 0.985 60 I CB 2.538 40.312 38.000 -0.375 0.000 1.250 60 I HN 0.732 nan 8.210 nan 0.000 0.446 61 T N 1.062 115.646 114.554 0.050 0.000 2.863 61 T HA 0.830 5.180 4.350 -0.000 0.000 0.285 61 T C -0.759 174.002 174.700 0.101 0.000 1.009 61 T CA -0.655 61.532 62.100 0.145 0.000 0.989 61 T CB 1.728 70.734 68.868 0.229 0.000 1.004 61 T HN 0.603 nan 8.240 nan 0.000 0.455 62 V N 2.706 122.647 119.914 0.046 0.000 2.709 62 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 62 V C -0.494 175.317 176.094 -0.472 0.000 1.062 62 V CA -0.942 61.300 62.300 -0.097 0.000 0.901 62 V CB 1.820 33.640 31.823 -0.005 0.000 1.003 62 V HN 0.974 nan 8.190 nan 0.000 0.425 63 Q N 2.354 121.807 119.800 -0.578 0.000 2.230 63 Q HA 0.826 5.166 4.340 -0.000 0.000 0.253 63 Q C -0.724 175.102 176.000 -0.290 0.000 0.919 63 Q CA -0.334 54.951 55.803 -0.864 0.000 0.908 63 Q CB 1.962 30.331 28.738 -0.616 0.000 1.245 63 Q HN 1.096 nan 8.270 nan 0.000 0.437 64 A N 3.360 126.085 122.820 -0.158 0.000 2.547 64 A HA 0.231 4.551 4.320 -0.000 0.000 0.300 64 A C -1.536 176.126 177.584 0.131 0.000 1.061 64 A CA -0.768 51.319 52.037 0.083 0.000 0.808 64 A CB 1.058 20.150 19.000 0.154 0.000 1.304 64 A HN 0.665 nan 8.150 nan 0.000 0.393 65 D N 2.263 122.662 120.400 -0.001 0.000 2.343 65 D HA 0.351 4.991 4.640 -0.000 0.000 0.255 65 D C 0.515 176.745 176.300 -0.118 0.000 1.187 65 D CA 0.001 53.811 54.000 -0.317 0.000 0.875 65 D CB 0.724 41.418 40.800 -0.177 0.000 1.136 65 D HN 0.426 nan 8.370 nan 0.000 0.469 66 L N 2.544 123.695 121.223 -0.120 0.000 2.628 66 L HA 0.098 4.438 4.340 -0.000 0.000 0.229 66 L C 1.198 178.083 176.870 0.025 0.000 1.137 66 L CA -0.222 54.609 54.840 -0.015 0.000 0.909 66 L CB -0.069 41.973 42.059 -0.027 0.000 1.137 66 L HN 0.259 nan 8.230 nan 0.000 0.470 67 S N 0.506 116.209 115.700 0.004 0.000 2.585 67 S HA 0.004 4.474 4.470 -0.000 0.000 0.273 67 S C 0.695 175.353 174.600 0.097 0.000 1.339 67 S CA -0.436 57.803 58.200 0.065 0.000 1.028 67 S CB 0.603 63.842 63.200 0.065 0.000 0.906 67 S HN 0.297 nan 8.310 nan 0.000 0.528 68 N N 2.636 121.412 118.700 0.125 0.000 3.193 68 N HA 0.188 4.928 4.740 -0.000 0.000 0.312 68 N C -0.527 175.055 175.510 0.120 0.000 1.261 68 N CA -0.138 53.001 53.050 0.149 0.000 1.208 68 N CB -0.875 37.709 38.487 0.162 0.000 1.471 68 N HN 0.508 nan 8.380 nan 0.000 0.548 69 V N -2.215 117.759 119.914 0.101 0.000 3.160 69 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 69 V C -0.199 175.935 176.094 0.067 0.000 1.181 69 V CA -1.518 60.829 62.300 0.079 0.000 1.047 69 V CB 1.168 33.033 31.823 0.070 0.000 1.068 69 V HN 0.176 nan 8.190 nan 0.000 0.441 70 A N 1.438 124.290 122.820 0.054 0.000 2.309 70 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 70 A C 0.409 178.016 177.584 0.039 0.000 1.165 70 A CA 0.257 52.319 52.037 0.041 0.000 0.821 70 A CB 0.425 19.445 19.000 0.034 0.000 1.102 70 A HN 1.647 nan 8.150 nan 0.000 0.500 71 T N -0.764 113.809 114.554 0.033 0.000 2.919 71 T HA 0.774 5.124 4.350 -0.000 0.000 0.282 71 T C 0.195 174.910 174.700 0.025 0.000 1.020 71 T CA -0.149 61.972 62.100 0.035 0.000 0.994 71 T CB 1.285 70.177 68.868 0.040 0.000 1.180 71 T HN 1.450 nan 8.240 nan 0.000 0.566 72 A N 2.015 124.851 122.820 0.026 0.000 2.363 72 A HA 0.654 4.974 4.320 -0.000 0.000 0.270 72 A C -1.534 176.058 177.584 0.013 0.000 1.121 72 A CA -1.293 50.755 52.037 0.019 0.000 0.800 72 A CB -0.920 18.093 19.000 0.021 0.000 1.052 72 A HN 0.833 nan 8.150 nan 0.000 0.493 82 P HA 0.444 nan 4.420 nan 0.000 0.275 82 P C -0.630 176.669 177.300 -0.001 0.000 1.227 82 P CA -0.242 62.861 63.100 0.005 0.000 0.781 82 P CB 0.911 32.618 31.700 0.011 0.000 0.906 83 V N 3.068 122.980 119.914 -0.002 0.000 2.383 83 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 83 V C 0.953 177.043 176.094 -0.007 0.000 1.036 83 V CA -0.399 61.892 62.300 -0.015 0.000 0.889 83 V CB 0.762 32.574 31.823 -0.019 0.000 0.985 83 V HN 0.738 nan 8.190 nan 0.000 0.459 84 T N 2.370 116.913 114.554 -0.017 0.000 2.816 84 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 84 T C 1.042 175.737 174.700 -0.008 0.000 0.993 84 T CA -0.443 61.656 62.100 -0.001 0.000 0.994 84 T CB 1.089 69.957 68.868 0.000 0.000 1.025 84 T HN 0.365 nan 8.240 nan 0.000 0.529 85 L N 0.727 121.975 121.223 0.041 0.000 2.083 85 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 85 L C 2.065 178.946 176.870 0.018 0.000 1.083 85 L CA 1.687 56.579 54.840 0.087 0.000 0.752 85 L CB -1.381 40.817 42.059 0.231 0.000 0.899 85 L HN 0.773 nan 8.230 nan 0.000 0.433 86 F N 0.469 120.151 119.950 -0.447 0.000 2.046 86 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 86 F C 2.355 177.961 175.800 -0.325 0.000 1.123 86 F CA 2.260 59.798 58.000 -0.770 0.000 1.199 86 F CB -1.229 37.091 39.000 -1.134 0.000 0.972 86 F HN 0.123 nan 8.300 nan 0.000 0.474 87 T N 0.793 115.074 114.554 -0.456 0.000 2.665 87 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 87 T C 2.123 176.654 174.700 -0.282 0.000 1.035 87 T CA 2.103 63.934 62.100 -0.448 0.000 1.151 87 T CB -0.376 68.344 68.868 -0.245 0.000 0.862 87 T HN 0.206 nan 8.240 nan 0.000 0.438 88 R N -0.216 120.194 120.500 -0.150 0.000 2.105 88 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 88 R C 2.737 179.005 176.300 -0.053 0.000 1.135 88 R CA 1.481 57.538 56.100 -0.071 0.000 0.967 88 R CB -0.602 29.689 30.300 -0.015 0.000 0.861 88 R HN 0.415 nan 8.270 nan 0.000 0.442 89 C N -0.802 118.472 119.300 -0.043 0.000 2.466 89 C HA 0.050 4.510 4.460 -0.000 0.000 0.278 89 C C 2.807 177.775 174.990 -0.037 0.000 1.288 89 C CA 0.539 59.571 59.018 0.023 0.000 1.722 89 C CB -0.804 27.046 27.740 0.184 0.000 2.017 89 C HN 0.610 nan 8.230 nan 0.000 0.488 90 A N 0.713 123.406 122.820 -0.213 0.000 1.933 90 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 90 A C 1.996 179.498 177.584 -0.135 0.000 1.175 90 A CA 1.632 53.519 52.037 -0.250 0.000 0.628 90 A CB -0.551 18.110 19.000 -0.565 0.000 0.814 90 A HN 0.715 nan 8.150 nan 0.000 0.444 91 E N -0.567 119.555 120.200 -0.129 0.000 2.150 91 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 91 E C 1.810 178.408 176.600 -0.002 0.000 0.985 91 E CA 0.466 56.827 56.400 -0.065 0.000 0.814 91 E CB -0.140 29.519 29.700 -0.068 0.000 0.752 91 E HN 0.396 nan 8.360 nan 0.000 0.466 92 L N 0.674 121.907 121.223 0.015 0.000 1.994 92 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 92 L C 2.332 179.269 176.870 0.112 0.000 1.071 92 L CA 1.462 56.342 54.840 0.066 0.000 0.745 92 L CB -0.805 41.292 42.059 0.064 0.000 0.892 92 L HN 0.057 nan 8.230 nan 0.000 0.431 93 V N -0.177 119.809 119.914 0.119 0.000 2.427 93 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 93 V C 2.804 179.033 176.094 0.226 0.000 1.051 93 V CA 1.282 63.701 62.300 0.197 0.000 1.048 93 V CB -0.992 30.940 31.823 0.181 0.000 0.666 93 V HN 0.491 nan 8.190 nan 0.000 0.456 94 A N 0.319 123.207 122.820 0.113 0.000 1.908 94 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 94 A C 2.459 180.136 177.584 0.155 0.000 1.181 94 A CA 2.077 54.178 52.037 0.107 0.000 0.627 94 A CB -0.832 18.174 19.000 0.010 0.000 0.818 94 A HN 0.583 nan 8.150 nan 0.000 0.445 95 A N -1.019 121.865 122.820 0.108 0.000 1.948 95 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 95 A C 2.302 179.950 177.584 0.107 0.000 1.177 95 A CA 1.862 53.944 52.037 0.075 0.000 0.636 95 A CB -1.303 17.722 19.000 0.041 0.000 0.815 95 A HN 0.618 nan 8.150 nan 0.000 0.449 96 C N -2.542 116.881 119.300 0.204 0.000 2.453 96 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 96 C C 2.485 177.593 174.990 0.197 0.000 1.262 96 C CA 0.947 60.121 59.018 0.261 0.000 1.718 96 C CB -1.562 26.350 27.740 0.286 0.000 2.031 96 C HN 0.718 nan 8.230 nan 0.000 0.480 97 Y N 0.979 121.358 120.300 0.132 0.000 2.242 97 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 97 Y C 2.818 178.756 175.900 0.063 0.000 1.137 97 Y CA 1.902 60.060 58.100 0.097 0.000 1.181 97 Y CB -1.081 37.410 38.460 0.053 0.000 0.989 97 Y HN 0.265 nan 8.280 nan 0.000 0.527 98 T N -1.764 112.895 114.554 0.176 0.000 2.788 98 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 98 T C 1.495 176.199 174.700 0.007 0.000 1.044 98 T CA 1.963 64.109 62.100 0.077 0.000 1.139 98 T CB -0.309 68.590 68.868 0.053 0.000 0.867 98 T HN 0.463 nan 8.240 nan 0.000 0.454 99 H N -1.557 117.425 119.070 -0.146 0.000 2.451 99 H HA 0.109 4.665 4.556 -0.000 0.000 0.294 99 H C 1.179 176.289 175.328 -0.363 0.000 1.028 99 H CA 0.932 56.752 56.048 -0.379 0.000 1.349 99 H CB 0.301 29.623 29.762 -0.733 0.000 1.444 99 H HN 0.289 nan 8.280 nan 0.000 0.538 100 W N -0.585 120.751 121.300 0.060 0.000 2.714 100 W HA 0.388 5.048 4.660 -0.000 0.000 0.353 100 W C 0.951 177.420 176.519 -0.083 0.000 0.999 100 W CA 0.671 58.007 57.345 -0.015 0.000 1.629 100 W CB 0.220 29.699 29.460 0.031 0.000 1.106 100 W HN 0.426 nan 8.180 nan 0.000 0.545 101 G N 2.674 111.527 108.800 0.089 0.000 2.168 101 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 101 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 101 G C 0.228 175.014 174.900 -0.190 0.000 0.997 101 G CA 0.820 45.930 45.100 0.016 0.000 0.708 101 G HN 0.382 nan 8.290 nan 0.000 0.520 102 R N -2.736 117.476 120.500 -0.480 0.000 2.728 102 R HA 0.656 4.996 4.340 -0.000 0.000 0.274 102 R C -1.502 174.375 176.300 -0.705 0.000 1.032 102 R CA -0.512 55.130 56.100 -0.764 0.000 0.866 102 R CB 0.757 30.910 30.300 -0.246 0.000 1.263 102 R HN 0.729 nan 8.270 nan 0.000 0.475 103 C N 1.977 120.979 119.300 -0.496 0.000 2.892 103 C HA 0.368 4.828 4.460 -0.000 0.000 0.360 103 C C -0.056 175.023 174.990 0.148 0.000 1.054 103 C CA -0.416 58.572 59.018 -0.050 0.000 1.326 103 C CB 0.605 28.413 27.740 0.113 0.000 1.806 103 C HN 0.956 nan 8.230 nan 0.000 0.490 104 D N 1.980 122.527 120.400 0.246 0.000 2.277 104 D HA 0.098 4.738 4.640 -0.000 0.000 0.209 104 D C 0.368 177.017 176.300 0.581 0.000 0.970 104 D CA 1.014 55.216 54.000 0.336 0.000 0.874 104 D CB 0.777 41.632 40.800 0.093 0.000 0.982 104 D HN 0.376 nan 8.370 nan 0.000 0.504 105 V N 1.730 121.913 119.914 0.448 0.000 2.656 105 V HA 0.334 4.454 4.120 -0.000 0.000 0.307 105 V C -0.916 175.294 176.094 0.194 0.000 1.051 105 V CA -0.908 61.536 62.300 0.241 0.000 0.893 105 V CB 2.707 34.521 31.823 -0.016 0.000 0.999 105 V HN -0.015 nan 8.190 nan 0.000 0.426 106 L N 6.262 127.456 121.223 -0.048 0.000 2.356 106 L HA 0.777 5.117 4.340 -0.000 0.000 0.277 106 L C -0.922 175.882 176.870 -0.111 0.000 0.996 106 L CA -0.091 54.707 54.840 -0.070 0.000 0.822 106 L CB 1.962 43.886 42.059 -0.225 0.000 1.256 106 L HN 0.402 nan 8.230 nan 0.000 0.413 107 V N 5.113 124.997 119.914 -0.050 0.000 2.313 107 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 107 V C -0.156 175.917 176.094 -0.035 0.000 1.017 107 V CA -0.669 61.599 62.300 -0.053 0.000 0.823 107 V CB 1.036 32.835 31.823 -0.040 0.000 1.010 107 V HN 0.733 nan 8.190 nan 0.000 0.443 108 N N 4.031 122.700 118.700 -0.052 0.000 2.508 108 N HA 0.069 4.809 4.740 -0.000 0.000 0.253 108 N C 0.753 176.249 175.510 -0.024 0.000 1.145 108 N CA 0.194 53.218 53.050 -0.044 0.000 0.973 108 N CB 0.684 39.136 38.487 -0.058 0.000 1.305 108 N HN 0.773 nan 8.380 nan 0.000 0.506 109 N N 1.198 119.897 118.700 -0.001 0.000 2.460 109 N HA 0.064 4.804 4.740 -0.000 0.000 0.193 109 N C 0.202 175.741 175.510 0.049 0.000 1.080 109 N CA -0.205 52.859 53.050 0.023 0.000 0.869 109 N CB 0.297 38.806 38.487 0.035 0.000 1.201 109 N HN 0.378 nan 8.380 nan 0.000 0.457 110 A N 0.344 123.200 122.820 0.059 0.000 2.565 110 A HA 0.397 4.717 4.320 -0.000 0.000 0.237 110 A C 0.036 177.674 177.584 0.089 0.000 1.053 110 A CA 0.539 52.636 52.037 0.101 0.000 0.755 110 A CB -0.142 18.916 19.000 0.097 0.000 0.980 110 A HN 0.321 nan 8.150 nan 0.000 0.506 111 S N 1.552 117.329 115.700 0.129 0.000 2.582 111 S HA 0.497 4.967 4.470 -0.000 0.000 0.287 111 S C -0.514 174.204 174.600 0.197 0.000 1.146 111 S CA -0.196 58.094 58.200 0.149 0.000 0.941 111 S CB 0.548 63.837 63.200 0.149 0.000 1.115 111 S HN 1.210 nan 8.310 nan 0.000 0.458 112 S N 3.545 119.367 115.700 0.202 0.000 2.601 112 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 112 S C -0.792 173.932 174.600 0.206 0.000 1.305 112 S CA -0.506 57.816 58.200 0.203 0.000 1.022 112 S CB 0.716 64.010 63.200 0.156 0.000 0.940 112 S HN 0.867 nan 8.310 nan 0.000 0.525 113 F N 3.286 123.199 119.950 -0.061 0.000 3.051 113 F HA 0.509 5.036 4.527 -0.000 0.000 0.363 113 F C -1.741 174.081 175.800 0.037 0.000 1.257 113 F CA -0.687 57.217 58.000 -0.160 0.000 1.126 113 F CB 0.560 39.427 39.000 -0.221 0.000 1.476 113 F HN 0.707 nan 8.300 nan 0.000 0.576 114 Y N 3.111 123.268 120.300 -0.240 0.000 2.656 114 Y HA 0.810 5.360 4.550 -0.000 0.000 0.334 114 Y C -3.255 172.260 175.900 -0.641 0.000 1.179 114 Y CA -3.483 54.402 58.100 -0.359 0.000 1.050 114 Y CB 0.374 38.738 38.460 -0.160 0.000 1.308 114 Y HN 0.208 nan 8.280 nan 0.000 0.456 115 P HA 0.202 nan 4.420 nan 0.000 0.268 115 P C -0.340 176.789 177.300 -0.285 0.000 1.205 115 P CA 0.033 62.611 63.100 -0.869 0.000 0.771 115 P CB 0.635 31.970 31.700 -0.608 0.000 0.858 116 T N -0.141 114.267 114.554 -0.245 0.000 3.418 116 T HA 0.414 4.764 4.350 -0.000 0.000 0.315 116 T C -2.761 171.895 174.700 -0.074 0.000 1.447 116 T CA -2.289 59.763 62.100 -0.080 0.000 1.641 116 T CB -0.239 68.618 68.868 -0.018 0.000 0.904 116 T HN 0.071 nan 8.240 nan 0.000 0.640 117 P HA 0.268 nan 4.420 nan 0.000 0.268 117 P C 0.736 178.021 177.300 -0.027 0.000 1.205 117 P CA -0.524 62.546 63.100 -0.051 0.000 0.771 117 P CB 0.887 32.556 31.700 -0.051 0.000 0.858 118 L N 1.310 122.526 121.223 -0.013 0.000 2.209 118 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 118 L C 0.846 177.711 176.870 -0.009 0.000 1.094 118 L CA 0.672 55.507 54.840 -0.008 0.000 0.790 118 L CB -0.245 41.814 42.059 -0.000 0.000 0.932 118 L HN 0.278 nan 8.230 nan 0.000 0.447 119 L N 0.250 121.469 121.223 -0.007 0.000 2.296 119 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 119 L C -0.002 176.862 176.870 -0.010 0.000 1.023 119 L CA -0.785 54.051 54.840 -0.006 0.000 0.812 119 L CB 1.524 43.582 42.059 -0.001 0.000 1.223 119 L HN 0.020 nan 8.230 nan 0.000 0.421 133 R N 1.569 122.063 120.500 -0.009 0.000 2.119 133 R HA -0.151 4.189 4.340 -0.000 0.000 0.246 133 R C 1.844 178.142 176.300 -0.004 0.000 1.146 133 R CA 2.260 58.356 56.100 -0.007 0.000 0.962 133 R CB -0.837 29.459 30.300 -0.006 0.000 0.863 133 R HN 0.322 nan 8.270 nan 0.000 0.442 134 E N 1.413 121.611 120.200 -0.003 0.000 2.047 134 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 134 E C 2.230 178.832 176.600 0.003 0.000 0.987 134 E CA 1.184 57.585 56.400 0.001 0.000 0.799 134 E CB -0.234 29.466 29.700 0.000 0.000 0.752 134 E HN 0.530 nan 8.360 nan 0.000 0.449 135 A N 0.668 123.485 122.820 -0.005 0.000 2.121 135 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 135 A C 2.050 179.639 177.584 0.009 0.000 1.154 135 A CA 1.147 53.178 52.037 -0.009 0.000 0.679 135 A CB -0.343 18.638 19.000 -0.031 0.000 0.795 135 A HN 0.205 nan 8.150 nan 0.000 0.458 136 M N -0.412 119.192 119.600 0.006 0.000 2.248 136 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 136 M C 1.612 177.918 176.300 0.010 0.000 1.079 136 M CA 1.557 56.861 55.300 0.007 0.000 1.150 136 M CB -0.126 32.469 32.600 -0.008 0.000 1.366 136 M HN 0.364 nan 8.290 nan 0.000 0.433 137 E N -1.010 119.195 120.200 0.009 0.000 2.152 137 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 137 E C 1.899 178.519 176.600 0.034 0.000 0.983 137 E CA 1.662 58.068 56.400 0.010 0.000 0.818 137 E CB -0.708 28.997 29.700 0.008 0.000 0.758 137 E HN 0.498 nan 8.360 nan 0.000 0.467 138 T N 1.473 116.055 114.554 0.047 0.000 2.857 138 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 138 T C 2.047 176.823 174.700 0.127 0.000 1.048 138 T CA 1.188 63.332 62.100 0.074 0.000 1.139 138 T CB -0.095 68.807 68.868 0.057 0.000 0.874 138 T HN 0.265 nan 8.240 nan 0.000 0.455 139 A N 1.405 124.311 122.820 0.143 0.000 1.898 139 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 139 A C 2.538 180.217 177.584 0.159 0.000 1.181 139 A CA 1.881 54.074 52.037 0.259 0.000 0.620 139 A CB -1.214 17.959 19.000 0.288 0.000 0.819 139 A HN 0.437 nan 8.150 nan 0.000 0.442 140 T N 0.407 115.000 114.554 0.064 0.000 2.674 140 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 140 T C 2.256 176.987 174.700 0.051 0.000 1.039 140 T CA 1.816 63.901 62.100 -0.025 0.000 1.150 140 T CB -0.515 68.290 68.868 -0.105 0.000 0.864 140 T HN 0.591 nan 8.240 nan 0.000 0.427 141 A N 1.307 124.171 122.820 0.075 0.000 1.933 141 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 141 A C 2.114 179.786 177.584 0.147 0.000 1.175 141 A CA 2.121 54.224 52.037 0.110 0.000 0.628 141 A CB -0.751 18.303 19.000 0.091 0.000 0.814 141 A HN 0.518 nan 8.150 nan 0.000 0.444 142 D N -0.250 120.247 120.400 0.162 0.000 2.085 142 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 142 D C 1.891 178.294 176.300 0.172 0.000 0.981 142 D CA 1.222 55.332 54.000 0.184 0.000 0.834 142 D CB -0.245 40.716 40.800 0.268 0.000 0.992 142 D HN 0.362 nan 8.370 nan 0.000 0.457 143 L N -0.647 120.674 121.223 0.163 0.000 2.046 143 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 143 L C 2.281 179.296 176.870 0.242 0.000 1.077 143 L CA 0.677 55.603 54.840 0.143 0.000 0.747 143 L CB -0.365 41.750 42.059 0.093 0.000 0.896 143 L HN 0.079 nan 8.230 nan 0.000 0.432 144 F N 0.189 120.149 119.950 0.015 0.000 2.293 144 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 144 F C 2.340 178.138 175.800 -0.002 0.000 1.089 144 F CA 0.819 58.815 58.000 -0.006 0.000 1.377 144 F CB -1.062 37.930 39.000 -0.013 0.000 1.051 144 F HN -0.043 nan 8.300 nan 0.000 0.511 145 G N -0.378 108.526 108.800 0.174 0.000 2.484 145 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 145 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 145 G C 1.859 176.793 174.900 0.055 0.000 1.219 145 G CA 1.362 46.528 45.100 0.110 0.000 0.791 145 G HN 0.417 nan 8.290 nan 0.000 0.550 146 S N 0.852 116.589 115.700 0.063 0.000 2.368 146 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 146 S C 2.033 176.639 174.600 0.009 0.000 1.030 146 S CA 1.526 59.752 58.200 0.043 0.000 0.999 146 S CB -0.427 62.822 63.200 0.083 0.000 0.844 146 S HN 0.370 nan 8.310 nan 0.000 0.459 147 N N 1.455 120.147 118.700 -0.012 0.000 2.416 147 N HA 0.253 4.993 4.740 -0.000 0.000 0.177 147 N C 1.416 176.830 175.510 -0.160 0.000 1.036 147 N CA 1.163 54.167 53.050 -0.077 0.000 0.901 147 N CB 0.099 38.526 38.487 -0.100 0.000 0.976 147 N HN 0.658 nan 8.380 nan 0.000 0.444 148 A N 0.054 122.758 122.820 -0.193 0.000 1.786 148 A HA 0.299 4.618 4.320 -0.000 0.000 0.208 148 A C 1.870 179.347 177.584 -0.179 0.000 1.787 148 A CA -0.222 51.666 52.037 -0.248 0.000 1.125 148 A CB -0.193 18.525 19.000 -0.470 0.000 1.082 148 A HN -0.010 nan 8.150 nan 0.000 0.534 149 I N 0.935 121.409 120.570 -0.160 0.000 2.252 149 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 149 I C 2.913 178.946 176.117 -0.140 0.000 1.102 149 I CA 1.240 62.425 61.300 -0.193 0.000 1.385 149 I CB -0.298 37.637 38.000 -0.109 0.000 1.064 149 I HN 0.369 nan 8.210 nan 0.000 0.414 150 A N 1.422 124.254 122.820 0.021 0.000 1.883 150 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 150 A C 0.068 177.691 177.584 0.065 0.000 1.186 150 A CA 1.761 53.867 52.037 0.116 0.000 0.624 150 A CB -1.964 17.077 19.000 0.070 0.000 0.822 150 A HN 0.257 nan 8.150 nan 0.000 0.444 151 P HA -0.198 nan 4.420 nan 0.000 0.216 151 P C 1.455 178.749 177.300 -0.010 0.000 1.150 151 P CA 1.411 64.499 63.100 -0.020 0.000 0.843 151 P CB -0.197 31.473 31.700 -0.051 0.000 0.787 152 Y N -0.435 119.763 120.300 -0.171 0.000 2.114 152 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 152 Y C 2.040 177.893 175.900 -0.079 0.000 1.143 152 Y CA 1.593 59.567 58.100 -0.210 0.000 1.135 152 Y CB -1.172 37.048 38.460 -0.400 0.000 0.980 152 Y HN -0.202 nan 8.280 nan 0.000 0.499 153 F N 0.122 120.017 119.950 -0.092 0.000 2.134 153 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 153 F C 2.358 178.162 175.800 0.007 0.000 1.097 153 F CA 1.273 59.227 58.000 -0.076 0.000 1.264 153 F CB -1.277 37.857 39.000 0.223 0.000 1.001 153 F HN 0.099 nan 8.300 nan 0.000 0.479 154 L N -0.486 120.855 121.223 0.198 0.000 2.042 154 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 154 L C 2.452 179.390 176.870 0.112 0.000 1.076 154 L CA 1.270 56.194 54.840 0.140 0.000 0.749 154 L CB -0.628 41.478 42.059 0.078 0.000 0.893 154 L HN 0.104 nan 8.230 nan 0.000 0.432 155 I N -0.434 120.140 120.570 0.006 0.000 2.226 155 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 155 I C 2.674 178.808 176.117 0.029 0.000 1.100 155 I CA 1.272 62.559 61.300 -0.021 0.000 1.374 155 I CB -0.316 37.629 38.000 -0.091 0.000 1.057 155 I HN 0.273 nan 8.210 nan 0.000 0.413 156 K N 1.273 121.621 120.400 -0.087 0.000 2.002 156 K HA -0.203 4.116 4.320 -0.000 0.000 0.209 156 K C 2.245 178.920 176.600 0.124 0.000 1.048 156 K CA 1.637 57.888 56.287 -0.060 0.000 0.930 156 K CB -0.126 32.233 32.500 -0.234 0.000 0.714 156 K HN 0.278 nan 8.250 nan 0.000 0.438 157 A N 0.740 123.677 122.820 0.194 0.000 1.908 157 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 157 A C 2.019 179.710 177.584 0.179 0.000 1.181 157 A CA 1.493 53.639 52.037 0.181 0.000 0.627 157 A CB -0.872 18.214 19.000 0.143 0.000 0.818 157 A HN 0.509 nan 8.150 nan 0.000 0.445 158 F N 0.939 120.925 119.950 0.061 0.000 2.095 158 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 158 F C 2.545 178.351 175.800 0.010 0.000 1.104 158 F CA 1.481 59.520 58.000 0.066 0.000 1.232 158 F CB -0.425 38.615 39.000 0.066 0.000 0.987 158 F HN 0.251 nan 8.300 nan 0.000 0.475 159 A N -0.956 122.040 122.820 0.292 0.000 1.898 159 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 159 A C 2.025 179.613 177.584 0.008 0.000 1.181 159 A CA 1.868 53.981 52.037 0.126 0.000 0.620 159 A CB -1.413 17.653 19.000 0.110 0.000 0.819 159 A HN 0.656 nan 8.150 nan 0.000 0.442 160 H N -0.332 118.719 119.070 -0.032 0.000 2.352 160 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 160 H C 2.257 177.505 175.328 -0.132 0.000 1.097 160 H CA 2.029 58.041 56.048 -0.059 0.000 1.311 160 H CB 0.081 29.830 29.762 -0.023 0.000 1.377 160 H HN 0.243 nan 8.280 nan 0.000 0.504 161 R N -0.051 120.358 120.500 -0.151 0.000 2.081 161 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 161 R C 2.514 178.642 176.300 -0.287 0.000 1.131 161 R CA 1.130 57.020 56.100 -0.349 0.000 0.960 161 R CB -0.955 28.939 30.300 -0.677 0.000 0.856 161 R HN 0.310 nan 8.270 nan 0.000 0.436 162 V N 1.353 121.093 119.914 -0.290 0.000 2.307 162 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 162 V C 2.552 178.523 176.094 -0.206 0.000 1.045 162 V CA 1.843 63.960 62.300 -0.305 0.000 1.024 162 V CB -0.916 30.556 31.823 -0.586 0.000 0.651 162 V HN 0.311 nan 8.190 nan 0.000 0.449 163 A N 0.572 123.266 122.820 -0.211 0.000 1.940 163 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 163 A C 2.329 179.801 177.584 -0.187 0.000 1.176 163 A CA 1.925 53.856 52.037 -0.178 0.000 0.631 163 A CB -1.121 17.771 19.000 -0.181 0.000 0.814 163 A HN 0.561 nan 8.150 nan 0.000 0.446 164 G N -1.386 107.254 108.800 -0.267 0.000 2.598 164 G HA2 0.180 4.140 3.960 -0.000 0.000 0.215 164 G HA3 0.180 4.140 3.960 -0.000 0.000 0.215 164 G C 0.620 175.461 174.900 -0.099 0.000 1.131 164 G CA 0.941 45.909 45.100 -0.220 0.000 0.785 164 G HN 0.402 nan 8.290 nan 0.000 0.539 165 T N 2.665 117.182 114.554 -0.062 0.000 2.817 165 T HA 0.403 4.753 4.350 -0.000 0.000 0.293 165 T C -2.451 172.274 174.700 0.042 0.000 0.964 165 T CA -0.923 61.197 62.100 0.033 0.000 1.085 165 T CB 1.849 70.775 68.868 0.097 0.000 0.921 165 T HN -0.096 nan 8.240 nan 0.000 0.502 166 P HA 0.165 nan 4.420 nan 0.000 0.267 166 P C 0.593 177.901 177.300 0.014 0.000 1.205 166 P CA -0.152 62.971 63.100 0.039 0.000 0.765 166 P CB 0.426 32.168 31.700 0.070 0.000 0.828 167 A N 5.887 128.699 122.820 -0.014 0.000 1.894 167 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 167 A C 1.933 179.497 177.584 -0.034 0.000 1.237 167 A CA 2.613 54.645 52.037 -0.008 0.000 0.660 167 A CB -1.359 17.631 19.000 -0.017 0.000 0.835 167 A HN 0.700 nan 8.150 nan 0.000 0.461 168 K N -1.745 118.575 120.400 -0.133 0.000 2.286 168 K HA -0.230 4.090 4.320 -0.000 0.000 0.203 168 K C 1.139 177.631 176.600 -0.180 0.000 1.045 168 K CA 1.815 57.983 56.287 -0.199 0.000 0.935 168 K CB -0.458 31.859 32.500 -0.304 0.000 0.737 168 K HN 0.668 nan 8.250 nan 0.000 0.460 169 H N 0.509 119.600 119.070 0.035 0.000 2.551 169 H HA 0.240 4.796 4.556 -0.000 0.000 0.271 169 H C 0.227 175.593 175.328 0.064 0.000 0.984 169 H CA -0.179 55.893 56.048 0.040 0.000 1.164 169 H CB 0.196 29.982 29.762 0.041 0.000 1.437 169 H HN 0.138 nan 8.280 nan 0.000 0.550 170 R N 0.441 121.046 120.500 0.175 0.000 2.679 170 R HA 0.283 4.623 4.340 -0.000 0.000 0.269 170 R C 0.961 177.332 176.300 0.120 0.000 1.076 170 R CA -0.036 56.203 56.100 0.230 0.000 1.160 170 R CB 0.599 31.066 30.300 0.278 0.000 1.054 170 R HN 0.165 nan 8.270 nan 0.000 0.507 171 G N -0.574 108.223 108.800 -0.005 0.000 2.667 171 G HA2 0.063 4.023 3.960 -0.000 0.000 0.250 171 G HA3 0.063 4.023 3.960 -0.000 0.000 0.250 171 G C 0.663 175.399 174.900 -0.273 0.000 1.212 171 G CA -0.275 44.626 45.100 -0.333 0.000 0.874 171 G HN 0.684 nan 8.290 nan 0.000 0.561 172 T N -2.790 111.625 114.554 -0.230 0.000 3.054 172 T HA 0.201 4.551 4.350 -0.000 0.000 0.255 172 T C 0.577 175.214 174.700 -0.105 0.000 1.035 172 T CA -0.217 61.818 62.100 -0.108 0.000 0.941 172 T CB 0.132 68.960 68.868 -0.067 0.000 1.026 172 T HN 0.377 nan 8.240 nan 0.000 0.533 173 N N 0.659 119.231 118.700 -0.213 0.000 2.732 173 N HA 0.227 4.967 4.740 -0.000 0.000 0.235 173 N C -1.998 173.469 175.510 -0.072 0.000 1.466 173 N CA -0.570 52.424 53.050 -0.094 0.000 0.751 173 N CB 0.117 38.570 38.487 -0.057 0.000 1.317 173 N HN 0.234 nan 8.380 nan 0.000 0.525 174 Y N 0.416 120.793 120.300 0.129 0.000 2.359 174 Y HA 0.461 5.011 4.550 -0.000 0.000 0.334 174 Y C 0.851 176.835 175.900 0.139 0.000 1.058 174 Y CA -0.107 58.126 58.100 0.222 0.000 1.244 174 Y CB 1.364 40.000 38.460 0.293 0.000 1.187 174 Y HN 0.196 nan 8.280 nan 0.000 0.510 175 S N 4.635 120.487 115.700 0.253 0.000 2.575 175 S HA 0.688 5.158 4.470 -0.000 0.000 0.278 175 S C -1.205 173.340 174.600 -0.093 0.000 1.139 175 S CA -0.604 57.628 58.200 0.053 0.000 0.954 175 S CB 0.385 63.597 63.200 0.020 0.000 1.054 175 S HN 0.551 nan 8.310 nan 0.000 0.483 176 I N 5.239 125.706 120.570 -0.171 0.000 2.389 176 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 176 I C -0.750 175.276 176.117 -0.151 0.000 0.999 176 I CA -0.738 60.408 61.300 -0.258 0.000 1.129 176 I CB 1.563 39.347 38.000 -0.359 0.000 1.288 176 I HN 0.471 nan 8.210 nan 0.000 0.444 177 I N 5.773 126.267 120.570 -0.127 0.000 2.362 177 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 177 I C -0.399 175.671 176.117 -0.078 0.000 0.994 177 I CA -0.577 60.672 61.300 -0.086 0.000 1.158 177 I CB 1.408 39.368 38.000 -0.067 0.000 1.315 177 I HN 0.502 nan 8.210 nan 0.000 0.451 178 N N 7.131 125.790 118.700 -0.069 0.000 2.437 178 N HA 0.303 5.043 4.740 -0.000 0.000 0.259 178 N C -0.281 175.200 175.510 -0.049 0.000 0.983 178 N CA -0.624 52.388 53.050 -0.064 0.000 0.937 178 N CB 1.535 39.980 38.487 -0.071 0.000 1.122 178 N HN 0.340 nan 8.380 nan 0.000 0.499 179 M N 2.951 122.528 119.600 -0.039 0.000 2.350 179 M HA 0.091 4.571 4.480 -0.000 0.000 0.338 179 M C 0.664 176.944 176.300 -0.034 0.000 1.559 179 M CA -0.243 55.042 55.300 -0.026 0.000 1.217 179 M CB -0.646 31.948 32.600 -0.010 0.000 1.808 179 M HN 0.287 nan 8.290 nan 0.000 0.458 180 V N 0.193 120.084 119.914 -0.038 0.000 4.251 180 V HA 0.699 4.819 4.120 -0.000 0.000 0.277 180 V C -0.197 175.877 176.094 -0.033 0.000 1.292 180 V CA -0.699 61.569 62.300 -0.055 0.000 0.841 180 V CB 1.442 33.227 31.823 -0.063 0.000 1.273 180 V HN 0.646 nan 8.190 nan 0.000 0.441 181 D N -1.266 119.110 120.400 -0.039 0.000 2.788 181 D HA 0.627 5.267 4.640 -0.000 0.000 0.247 181 D C 0.470 176.763 176.300 -0.012 0.000 1.236 181 D CA 0.063 54.059 54.000 -0.006 0.000 0.898 181 D CB 1.993 42.812 40.800 0.032 0.000 1.401 181 D HN 0.828 nan 8.370 nan 0.000 0.549 182 A N 3.878 126.697 122.820 -0.001 0.000 2.067 182 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 182 A C 1.533 179.102 177.584 -0.026 0.000 1.158 182 A CA 0.976 53.008 52.037 -0.007 0.000 0.661 182 A CB -0.133 18.873 19.000 0.011 0.000 0.801 182 A HN 0.572 nan 8.150 nan 0.000 0.452 183 M N -0.089 119.500 119.600 -0.019 0.000 2.371 183 M HA 0.033 4.513 4.480 -0.000 0.000 0.246 183 M C 1.724 178.005 176.300 -0.032 0.000 1.103 183 M CA 1.247 56.512 55.300 -0.058 0.000 1.010 183 M CB -1.152 31.406 32.600 -0.070 0.000 1.457 183 M HN 0.559 nan 8.290 nan 0.000 0.486 184 T N -1.543 113.007 114.554 -0.007 0.000 2.929 184 T HA -0.067 4.283 4.350 -0.000 0.000 0.271 184 T C 1.441 176.132 174.700 -0.015 0.000 1.085 184 T CA 1.167 63.269 62.100 0.004 0.000 1.125 184 T CB -0.314 68.534 68.868 -0.033 0.000 0.874 184 T HN 0.200 nan 8.240 nan 0.000 0.494 185 N N 1.741 120.420 118.700 -0.034 0.000 2.494 185 N HA 0.036 4.776 4.740 -0.000 0.000 0.182 185 N C 0.409 175.895 175.510 -0.040 0.000 1.076 185 N CA 0.502 53.531 53.050 -0.036 0.000 0.908 185 N CB -0.023 38.439 38.487 -0.041 0.000 0.967 185 N HN 0.661 nan 8.380 nan 0.000 0.449 186 Q N 0.421 120.190 119.800 -0.052 0.000 2.849 186 Q HA 0.317 4.657 4.340 -0.000 0.000 0.289 186 Q C -2.522 173.456 176.000 -0.035 0.000 1.012 186 Q CA -1.627 54.139 55.803 -0.063 0.000 0.899 186 Q CB 1.318 29.983 28.738 -0.123 0.000 1.235 186 Q HN 0.049 nan 8.270 nan 0.000 0.457 187 P HA -0.146 nan 4.420 nan 0.000 0.264 187 P C -0.831 176.502 177.300 0.054 0.000 1.179 187 P CA -0.152 62.978 63.100 0.050 0.000 0.763 187 P CB 0.507 32.243 31.700 0.061 0.000 0.806 188 L N 4.840 126.117 121.223 0.090 0.000 2.315 188 L HA 0.210 4.550 4.340 -0.000 0.000 0.283 188 L C -0.317 176.659 176.870 0.176 0.000 1.089 188 L CA -0.634 54.246 54.840 0.066 0.000 0.833 188 L CB -0.251 41.768 42.059 -0.066 0.000 1.170 188 L HN 0.192 nan 8.230 nan 0.000 0.442 189 L N 6.827 128.134 121.223 0.139 0.000 2.706 189 L HA 0.228 4.568 4.340 -0.000 0.000 0.282 189 L C 1.280 178.290 176.870 0.234 0.000 1.219 189 L CA 1.825 56.754 54.840 0.149 0.000 0.935 189 L CB 0.028 42.144 42.059 0.096 0.000 1.204 189 L HN 0.933 nan 8.230 nan 0.000 0.491 190 G N 3.192 112.090 108.800 0.162 0.000 2.175 190 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 190 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 190 G C 0.147 175.017 174.900 -0.050 0.000 0.982 190 G CA 0.266 45.395 45.100 0.048 0.000 0.641 190 G HN 0.588 nan 8.290 nan 0.000 0.527 191 Y N 1.586 121.904 120.300 0.031 0.000 2.764 191 Y HA 0.406 4.956 4.550 -0.000 0.000 0.350 191 Y C 2.143 178.125 175.900 0.137 0.000 0.982 191 Y CA 0.364 58.499 58.100 0.057 0.000 1.431 191 Y CB 0.155 38.652 38.460 0.062 0.000 1.326 191 Y HN 0.154 nan 8.280 nan 0.000 0.550 192 T N 0.294 114.951 114.554 0.171 0.000 2.652 192 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 192 T C 2.062 176.857 174.700 0.158 0.000 1.039 192 T CA 1.568 63.752 62.100 0.140 0.000 1.153 192 T CB -0.002 68.910 68.868 0.074 0.000 0.863 192 T HN 0.266 nan 8.240 nan 0.000 0.428 193 I N 0.524 121.176 120.570 0.138 0.000 2.163 193 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 193 I C 2.220 178.510 176.117 0.288 0.000 1.085 193 I CA 1.522 62.931 61.300 0.181 0.000 1.347 193 I CB -1.395 36.658 38.000 0.089 0.000 1.044 193 I HN 0.324 nan 8.210 nan 0.000 0.408 194 Y N 2.189 122.576 120.300 0.145 0.000 2.097 194 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 194 Y C 2.750 178.738 175.900 0.147 0.000 1.152 194 Y CA 2.596 60.790 58.100 0.157 0.000 1.136 194 Y CB -0.812 37.789 38.460 0.237 0.000 0.975 194 Y HN 0.094 nan 8.280 nan 0.000 0.498 195 T N 1.306 115.926 114.554 0.110 0.000 2.720 195 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 195 T C 1.895 176.544 174.700 -0.085 0.000 1.037 195 T CA 2.108 64.188 62.100 -0.034 0.000 1.144 195 T CB -0.340 68.610 68.868 0.137 0.000 0.864 195 T HN 0.406 nan 8.240 nan 0.000 0.444 196 M N 0.720 120.344 119.600 0.040 0.000 2.086 196 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 196 M C 2.834 179.069 176.300 -0.109 0.000 1.067 196 M CA 1.610 56.955 55.300 0.075 0.000 1.116 196 M CB -0.455 32.324 32.600 0.298 0.000 1.348 196 M HN 0.304 nan 8.290 nan 0.000 0.407 197 A N 0.068 122.765 122.820 -0.205 0.000 1.940 197 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 197 A C 2.083 179.394 177.584 -0.455 0.000 1.176 197 A CA 1.832 53.480 52.037 -0.649 0.000 0.631 197 A CB -0.488 18.234 19.000 -0.465 0.000 0.814 197 A HN 0.241 nan 8.150 nan 0.000 0.446 198 K N -0.304 119.846 120.400 -0.418 0.000 2.097 198 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 198 K C 2.004 178.457 176.600 -0.244 0.000 1.050 198 K CA 1.257 57.326 56.287 -0.363 0.000 0.938 198 K CB -0.994 31.224 32.500 -0.471 0.000 0.718 198 K HN 0.403 nan 8.250 nan 0.000 0.442 199 G N 0.061 108.737 108.800 -0.207 0.000 2.418 199 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 199 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 199 G C 1.614 176.420 174.900 -0.157 0.000 1.158 199 G CA 1.059 46.073 45.100 -0.143 0.000 0.771 199 G HN 0.384 nan 8.290 nan 0.000 0.545 200 A N 0.312 123.000 122.820 -0.219 0.000 1.933 200 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 200 A C 2.327 179.785 177.584 -0.209 0.000 1.175 200 A CA 1.605 53.499 52.037 -0.237 0.000 0.628 200 A CB -0.400 18.374 19.000 -0.376 0.000 0.814 200 A HN 0.399 nan 8.150 nan 0.000 0.444 201 L N 0.096 121.188 121.223 -0.219 0.000 2.141 201 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 201 L C 2.118 178.914 176.870 -0.124 0.000 1.094 201 L CA 2.135 56.874 54.840 -0.167 0.000 0.763 201 L CB -0.636 41.322 42.059 -0.168 0.000 0.908 201 L HN 0.515 nan 8.230 nan 0.000 0.437 202 E N -0.970 119.157 120.200 -0.122 0.000 2.072 202 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 202 E C 2.068 178.619 176.600 -0.081 0.000 0.985 202 E CA 0.928 57.273 56.400 -0.092 0.000 0.801 202 E CB -0.423 29.225 29.700 -0.086 0.000 0.750 202 E HN 0.652 nan 8.360 nan 0.000 0.452 203 G N 1.378 110.123 108.800 -0.091 0.000 2.402 203 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 203 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 203 G C 1.545 176.402 174.900 -0.072 0.000 1.162 203 G CA 0.504 45.556 45.100 -0.080 0.000 0.777 203 G HN 0.162 nan 8.290 nan 0.000 0.539 204 L N 1.126 122.300 121.223 -0.081 0.000 2.083 204 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 204 L C 2.811 179.656 176.870 -0.042 0.000 1.083 204 L CA 2.571 57.381 54.840 -0.051 0.000 0.752 204 L CB -1.063 40.966 42.059 -0.050 0.000 0.899 204 L HN 0.175 nan 8.230 nan 0.000 0.433 205 T N -0.307 114.213 114.554 -0.057 0.000 2.684 205 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 205 T C 2.019 176.692 174.700 -0.045 0.000 1.036 205 T CA 1.838 63.905 62.100 -0.054 0.000 1.148 205 T CB -0.177 68.656 68.868 -0.057 0.000 0.863 205 T HN 0.375 nan 8.240 nan 0.000 0.436 206 R N 0.500 120.974 120.500 -0.044 0.000 2.066 206 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 206 R C 2.986 179.266 176.300 -0.032 0.000 1.131 206 R CA 1.396 57.473 56.100 -0.039 0.000 0.955 206 R CB -0.555 29.722 30.300 -0.039 0.000 0.851 206 R HN 0.240 nan 8.270 nan 0.000 0.432 207 S N 0.374 116.057 115.700 -0.029 0.000 2.356 207 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 207 S C 2.055 176.650 174.600 -0.007 0.000 1.032 207 S CA 1.326 59.516 58.200 -0.017 0.000 1.005 207 S CB -0.174 63.017 63.200 -0.015 0.000 0.867 207 S HN 0.444 nan 8.310 nan 0.000 0.449 208 A N 1.523 124.340 122.820 -0.006 0.000 1.883 208 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 208 A C 2.471 180.044 177.584 -0.018 0.000 1.186 208 A CA 2.054 54.088 52.037 -0.006 0.000 0.624 208 A CB -1.492 17.496 19.000 -0.019 0.000 0.822 208 A HN 0.753 nan 8.150 nan 0.000 0.444 209 A N -0.535 122.267 122.820 -0.030 0.000 1.892 209 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 209 A C 2.184 179.751 177.584 -0.030 0.000 1.188 209 A CA 1.937 53.953 52.037 -0.035 0.000 0.631 209 A CB -0.737 18.237 19.000 -0.044 0.000 0.822 209 A HN 0.678 nan 8.150 nan 0.000 0.447 210 L N -0.312 120.895 121.223 -0.026 0.000 1.976 210 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 210 L C 2.382 179.245 176.870 -0.013 0.000 1.071 210 L CA 2.711 57.537 54.840 -0.022 0.000 0.746 210 L CB -0.647 41.401 42.059 -0.020 0.000 0.890 210 L HN 0.590 nan 8.230 nan 0.000 0.432 211 E N -0.821 119.376 120.200 -0.005 0.000 2.110 211 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 211 E C 2.001 178.603 176.600 0.003 0.000 0.988 211 E CA 1.148 57.550 56.400 0.003 0.000 0.804 211 E CB -0.102 29.607 29.700 0.014 0.000 0.745 211 E HN 0.553 nan 8.360 nan 0.000 0.458 212 L N -0.156 121.068 121.223 0.002 0.000 2.591 212 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 212 L C 2.233 179.107 176.870 0.006 0.000 1.133 212 L CA 0.140 54.984 54.840 0.006 0.000 0.880 212 L CB -0.077 41.990 42.059 0.013 0.000 1.033 212 L HN 0.142 nan 8.230 nan 0.000 0.450 213 A N 1.497 124.314 122.820 -0.004 0.000 1.883 213 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 213 A C -0.007 177.580 177.584 0.005 0.000 1.186 213 A CA 1.584 53.617 52.037 -0.007 0.000 0.624 213 A CB -1.629 17.356 19.000 -0.025 0.000 0.822 213 A HN 0.276 nan 8.150 nan 0.000 0.444 214 P HA -0.110 nan 4.420 nan 0.000 0.219 214 P C 0.997 178.305 177.300 0.014 0.000 1.146 214 P CA 0.858 63.963 63.100 0.008 0.000 0.808 214 P CB -0.081 31.621 31.700 0.003 0.000 0.779 215 L N -1.053 120.177 121.223 0.011 0.000 2.611 215 L HA 0.101 4.441 4.340 -0.000 0.000 0.229 215 L C 0.443 177.345 176.870 0.053 0.000 1.137 215 L CA 0.210 55.055 54.840 0.009 0.000 0.901 215 L CB -0.693 41.345 42.059 -0.034 0.000 1.098 215 L HN 0.039 nan 8.230 nan 0.000 0.456 216 Q N -0.165 119.674 119.800 0.065 0.000 2.481 216 Q HA -0.216 4.124 4.340 -0.000 0.000 0.272 216 Q C -0.090 176.003 176.000 0.156 0.000 1.157 216 Q CA 0.738 56.603 55.803 0.102 0.000 0.935 216 Q CB -2.035 26.781 28.738 0.129 0.000 1.338 216 Q HN 0.516 nan 8.270 nan 0.000 0.494 217 I N 1.646 122.285 120.570 0.115 0.000 2.291 217 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 217 I C 0.685 176.842 176.117 0.066 0.000 1.050 217 I CA -0.279 61.110 61.300 0.149 0.000 1.245 217 I CB 0.688 38.765 38.000 0.128 0.000 1.405 217 I HN 0.002 nan 8.210 nan 0.000 0.478 218 R N 5.042 125.578 120.500 0.060 0.000 2.441 218 R HA 0.577 4.917 4.340 -0.000 0.000 0.284 218 R C -0.927 175.352 176.300 -0.035 0.000 1.070 218 R CA -0.544 55.556 56.100 -0.001 0.000 1.047 218 R CB 1.411 31.706 30.300 -0.007 0.000 1.016 218 R HN 0.341 nan 8.270 nan 0.000 0.477 219 V N 3.494 123.377 119.914 -0.051 0.000 2.482 219 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 219 V C -0.490 175.568 176.094 -0.059 0.000 1.026 219 V CA -0.934 61.324 62.300 -0.070 0.000 0.856 219 V CB 1.469 33.248 31.823 -0.072 0.000 1.001 219 V HN 0.790 nan 8.190 nan 0.000 0.424 220 N N 2.103 120.768 118.700 -0.059 0.000 2.629 220 N HA 0.746 5.486 4.740 -0.000 0.000 0.279 220 N C -0.304 175.180 175.510 -0.044 0.000 1.344 220 N CA -0.388 52.635 53.050 -0.044 0.000 0.789 220 N CB 2.861 41.330 38.487 -0.030 0.000 1.508 220 N HN 0.802 nan 8.380 nan 0.000 0.516 221 G N -0.476 108.305 108.800 -0.032 0.000 2.482 221 G HA2 0.589 4.549 3.960 -0.000 0.000 0.317 221 G HA3 0.589 4.549 3.960 -0.000 0.000 0.317 221 G C -1.240 173.650 174.900 -0.016 0.000 1.241 221 G CA -0.330 44.751 45.100 -0.032 0.000 0.967 221 G HN 0.250 nan 8.290 nan 0.000 0.482 222 V N 0.717 120.622 119.914 -0.015 0.000 2.483 222 V HA 0.735 4.855 4.120 -0.000 0.000 0.297 222 V C 0.424 176.514 176.094 -0.007 0.000 1.027 222 V CA -0.493 61.807 62.300 -0.001 0.000 0.855 222 V CB 1.814 33.641 31.823 0.006 0.000 0.995 222 V HN 1.025 nan 8.190 nan 0.000 0.424 223 G N 6.011 114.809 108.800 -0.003 0.000 2.671 223 G HA2 0.660 4.620 3.960 -0.000 0.000 0.318 223 G HA3 0.660 4.620 3.960 -0.000 0.000 0.318 223 G C -2.953 171.950 174.900 0.006 0.000 1.250 223 G CA -1.435 43.662 45.100 -0.004 0.000 1.028 223 G HN 0.485 nan 8.290 nan 0.000 0.501 224 P HA 0.248 nan 4.420 nan 0.000 0.273 224 P C 0.883 178.197 177.300 0.022 0.000 1.250 224 P CA -0.017 63.091 63.100 0.012 0.000 0.793 224 P CB 1.744 33.443 31.700 -0.002 0.000 1.011 225 G N 0.133 108.961 108.800 0.045 0.000 2.687 225 G HA2 0.274 4.234 3.960 -0.000 0.000 0.222 225 G HA3 0.274 4.234 3.960 -0.000 0.000 0.222 225 G C -0.500 174.443 174.900 0.071 0.000 1.445 225 G CA -0.091 45.071 45.100 0.102 0.000 0.836 225 G HN 0.358 nan 8.290 nan 0.000 0.598 226 L N 2.114 123.360 121.223 0.037 0.000 2.345 226 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 226 L C -0.986 175.875 176.870 -0.016 0.000 0.999 226 L CA -0.327 54.505 54.840 -0.013 0.000 0.849 226 L CB 2.107 44.124 42.059 -0.069 0.000 1.220 226 L HN 0.069 nan 8.230 nan 0.000 0.422 227 S N 1.438 117.126 115.700 -0.021 0.000 2.532 227 S HA 0.376 4.846 4.470 -0.000 0.000 0.299 227 S C 0.089 174.681 174.600 -0.013 0.000 1.105 227 S CA -0.662 57.531 58.200 -0.012 0.000 1.018 227 S CB 2.133 65.328 63.200 -0.009 0.000 1.021 227 S HN 0.592 nan 8.310 nan 0.000 0.483 228 V N 1.309 121.220 119.914 -0.004 0.000 5.827 228 V HA -0.198 3.922 4.120 -0.000 0.000 0.194 228 V C -0.324 175.770 176.094 0.000 0.000 0.697 228 V CA 0.402 62.701 62.300 -0.001 0.000 0.531 228 V CB -2.079 29.745 31.823 0.002 0.000 0.266 228 V HN 0.759 nan 8.190 nan 0.000 0.447 229 L N 2.929 124.152 121.223 0.000 0.000 2.418 229 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 229 L C 0.895 177.771 176.870 0.010 0.000 1.135 229 L CA -0.164 54.682 54.840 0.009 0.000 0.870 229 L CB 1.084 43.150 42.059 0.012 0.000 1.154 229 L HN 0.598 nan 8.230 nan 0.000 0.462 242 R N 1.391 121.906 120.500 0.026 0.000 2.189 242 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 242 R C 1.715 177.966 176.300 -0.081 0.000 1.092 242 R CA 1.531 57.586 56.100 -0.074 0.000 0.989 242 R CB -0.332 29.945 30.300 -0.039 0.000 0.876 242 R HN 0.278 nan 8.270 nan 0.000 0.457 243 S N 0.640 116.319 115.700 -0.033 0.000 2.515 243 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 243 S C 1.453 176.035 174.600 -0.030 0.000 0.987 243 S CA 0.426 58.614 58.200 -0.020 0.000 0.936 243 S CB 0.123 63.326 63.200 0.005 0.000 0.766 243 S HN 0.080 nan 8.310 nan 0.000 0.528 244 K N 1.324 121.683 120.400 -0.068 0.000 2.361 244 K HA 0.317 4.637 4.320 -0.000 0.000 0.196 244 K C 0.139 176.684 176.600 -0.091 0.000 1.039 244 K CA -0.092 56.171 56.287 -0.041 0.000 1.001 244 K CB -0.480 32.035 32.500 0.027 0.000 0.795 244 K HN 0.336 nan 8.250 nan 0.000 0.495 245 V N 3.949 123.726 119.914 -0.228 0.000 2.450 245 V HA 0.005 4.125 4.120 -0.000 0.000 0.281 245 V C -1.475 174.578 176.094 -0.068 0.000 1.019 245 V CA -0.808 61.379 62.300 -0.189 0.000 1.062 245 V CB 0.828 32.519 31.823 -0.220 0.000 0.979 245 V HN 0.045 nan 8.190 nan 0.000 0.477 246 P HA -0.126 nan 4.420 nan 0.000 0.215 246 P C 0.403 177.641 177.300 -0.104 0.000 1.157 246 P CA 0.750 63.828 63.100 -0.037 0.000 0.874 246 P CB 0.175 31.863 31.700 -0.019 0.000 0.790 247 L N -0.318 120.791 121.223 -0.189 0.000 2.283 247 L HA 0.162 4.502 4.340 -0.000 0.000 0.287 247 L C -0.002 176.627 176.870 -0.401 0.000 1.073 247 L CA -0.172 54.402 54.840 -0.443 0.000 0.822 247 L CB -1.057 40.618 42.059 -0.640 0.000 1.186 247 L HN 0.125 nan 8.230 nan 0.000 0.436 248 Y N 1.962 122.254 120.300 -0.014 0.000 4.543 248 Y HA -0.377 4.173 4.550 -0.000 0.000 0.303 248 Y C 1.190 177.074 175.900 -0.025 0.000 1.054 248 Y CA 0.687 58.776 58.100 -0.018 0.000 1.902 248 Y CB -2.215 36.234 38.460 -0.020 0.000 1.052 248 Y HN 0.716 nan 8.280 nan 0.000 0.448 249 Q N -0.428 119.412 119.800 0.067 0.000 2.468 249 Q HA -0.216 4.124 4.340 -0.000 0.000 0.289 249 Q C 0.200 176.212 176.000 0.021 0.000 1.299 249 Q CA 1.678 57.492 55.803 0.018 0.000 0.838 249 Q CB -1.126 27.626 28.738 0.022 0.000 1.195 249 Q HN 0.838 nan 8.270 nan 0.000 0.456 250 R N -1.264 119.255 120.500 0.031 0.000 2.692 250 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 250 R C -1.306 174.995 176.300 0.003 0.000 1.030 250 R CA -0.903 55.208 56.100 0.018 0.000 0.882 250 R CB 1.055 31.381 30.300 0.043 0.000 1.250 250 R HN -0.000 nan 8.270 nan 0.000 0.465 251 D N 1.215 121.605 120.400 -0.016 0.000 2.363 251 D HA 0.073 4.713 4.640 -0.000 0.000 0.240 251 D C -0.109 176.201 176.300 0.017 0.000 1.236 251 D CA -0.280 53.710 54.000 -0.017 0.000 0.927 251 D CB 0.914 41.703 40.800 -0.019 0.000 1.150 251 D HN 0.614 nan 8.370 nan 0.000 0.458 252 S N -0.635 115.077 115.700 0.021 0.000 2.669 252 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 252 S C 0.255 174.866 174.600 0.018 0.000 1.225 252 S CA -0.652 57.571 58.200 0.037 0.000 0.991 252 S CB 0.830 64.056 63.200 0.043 0.000 0.987 252 S HN 0.692 nan 8.310 nan 0.000 0.552 253 S N 0.773 116.482 115.700 0.016 0.000 2.652 253 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 253 S C 1.350 175.957 174.600 0.011 0.000 1.243 253 S CA -0.439 57.765 58.200 0.006 0.000 0.999 253 S CB 0.691 63.890 63.200 -0.002 0.000 0.973 253 S HN 1.315 nan 8.310 nan 0.000 0.544 254 A N 1.601 124.426 122.820 0.009 0.000 1.908 254 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 254 A C 2.404 179.997 177.584 0.016 0.000 1.181 254 A CA 1.900 53.944 52.037 0.012 0.000 0.627 254 A CB -1.751 17.257 19.000 0.012 0.000 0.818 254 A HN 1.405 nan 8.150 nan 0.000 0.445 255 A N -0.305 122.524 122.820 0.015 0.000 1.940 255 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 255 A C 1.856 179.454 177.584 0.023 0.000 1.176 255 A CA 1.731 53.779 52.037 0.019 0.000 0.631 255 A CB -0.567 18.442 19.000 0.014 0.000 0.814 255 A HN 0.650 nan 8.150 nan 0.000 0.446 256 E N -0.724 119.489 120.200 0.022 0.000 2.333 256 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 256 E C 1.686 178.306 176.600 0.033 0.000 1.007 256 E CA 1.060 57.479 56.400 0.031 0.000 0.845 256 E CB -0.050 29.675 29.700 0.042 0.000 0.766 256 E HN 0.498 nan 8.360 nan 0.000 0.507 257 V N 0.063 119.994 119.914 0.028 0.000 2.521 257 V HA -0.158 3.962 4.120 -0.000 0.000 0.239 257 V C 2.322 178.434 176.094 0.030 0.000 1.053 257 V CA 1.331 63.647 62.300 0.027 0.000 1.073 257 V CB -0.129 31.706 31.823 0.020 0.000 0.746 257 V HN 0.310 nan 8.190 nan 0.000 0.476 258 S N 0.368 116.084 115.700 0.027 0.000 2.387 258 S HA -0.298 4.172 4.470 -0.000 0.000 0.230 258 S C 1.603 176.226 174.600 0.039 0.000 1.035 258 S CA 1.921 60.136 58.200 0.027 0.000 1.014 258 S CB -0.656 62.558 63.200 0.023 0.000 0.836 258 S HN 0.545 nan 8.310 nan 0.000 0.466 259 D N 1.390 121.817 120.400 0.046 0.000 2.149 259 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 259 D C 2.020 178.380 176.300 0.099 0.000 0.990 259 D CA 1.098 55.136 54.000 0.064 0.000 0.839 259 D CB -0.466 40.363 40.800 0.049 0.000 0.948 259 D HN 0.395 nan 8.370 nan 0.000 0.460 260 V N 0.265 120.231 119.914 0.086 0.000 2.427 260 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 260 V C 2.591 178.767 176.094 0.135 0.000 1.051 260 V CA 0.829 63.204 62.300 0.125 0.000 1.048 260 V CB -0.332 31.540 31.823 0.081 0.000 0.666 260 V HN 0.062 nan 8.190 nan 0.000 0.456 261 V N -0.204 119.753 119.914 0.071 0.000 2.343 261 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 261 V C 2.296 178.399 176.094 0.015 0.000 1.051 261 V CA 1.856 64.173 62.300 0.029 0.000 1.036 261 V CB -0.527 31.297 31.823 0.001 0.000 0.654 261 V HN 0.389 nan 8.190 nan 0.000 0.451 262 I N -0.463 120.129 120.570 0.036 0.000 2.179 262 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 262 I C 2.187 178.342 176.117 0.064 0.000 1.088 262 I CA 1.625 62.943 61.300 0.030 0.000 1.357 262 I CB -0.737 37.299 38.000 0.058 0.000 1.051 262 I HN 0.350 nan 8.210 nan 0.000 0.409 263 F N 0.763 120.721 119.950 0.013 0.000 2.126 263 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 263 F C 2.162 177.976 175.800 0.023 0.000 1.096 263 F CA 1.628 59.641 58.000 0.022 0.000 1.255 263 F CB -0.423 38.589 39.000 0.020 0.000 0.997 263 F HN -0.046 nan 8.300 nan 0.000 0.479 264 L N -0.814 120.312 121.223 -0.161 0.000 2.275 264 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 264 L C 2.188 178.932 176.870 -0.211 0.000 1.119 264 L CA 0.741 55.445 54.840 -0.227 0.000 0.790 264 L CB -0.725 41.313 42.059 -0.035 0.000 0.919 264 L HN 0.298 nan 8.230 nan 0.000 0.443 265 C N -0.951 118.258 119.300 -0.151 0.000 2.563 265 C HA 0.048 4.507 4.460 -0.000 0.000 0.268 265 C C 1.857 176.813 174.990 -0.057 0.000 1.365 265 C CA -0.247 58.718 59.018 -0.088 0.000 1.754 265 C CB -0.794 26.887 27.740 -0.098 0.000 1.932 265 C HN 0.555 nan 8.230 nan 0.000 0.536 266 S N 1.352 116.966 115.700 -0.144 0.000 2.593 266 S HA 0.141 4.611 4.470 -0.000 0.000 0.269 266 S C 1.169 175.688 174.600 -0.136 0.000 1.334 266 S CA 0.386 58.521 58.200 -0.108 0.000 1.015 266 S CB 0.849 63.977 63.200 -0.119 0.000 0.912 266 S HN 0.574 nan 8.310 nan 0.000 0.541 267 S N 1.343 117.003 115.700 -0.068 0.000 2.474 267 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 267 S C 1.324 175.892 174.600 -0.054 0.000 0.997 267 S CA 0.599 58.769 58.200 -0.051 0.000 0.949 267 S CB -0.536 62.647 63.200 -0.029 0.000 0.766 267 S HN 0.788 nan 8.310 nan 0.000 0.517 268 K N 1.180 121.535 120.400 -0.075 0.000 2.439 268 K HA 0.192 4.512 4.320 -0.000 0.000 0.197 268 K C 1.362 177.913 176.600 -0.081 0.000 1.041 268 K CA 0.807 57.080 56.287 -0.022 0.000 0.970 268 K CB -0.159 32.398 32.500 0.095 0.000 0.773 268 K HN 0.515 nan 8.250 nan 0.000 0.479 269 A N 1.441 124.105 122.820 -0.260 0.000 2.545 269 A HA 0.039 4.358 4.320 -0.000 0.000 0.277 269 A C 1.320 178.857 177.584 -0.079 0.000 1.301 269 A CA -0.307 51.579 52.037 -0.251 0.000 0.935 269 A CB -0.176 18.471 19.000 -0.590 0.000 1.093 269 A HN 0.253 nan 8.150 nan 0.000 0.519 270 K N -1.774 118.618 120.400 -0.014 0.000 2.515 270 K HA -0.087 4.233 4.320 -0.000 0.000 0.196 270 K C 0.931 177.598 176.600 0.111 0.000 1.038 270 K CA 1.392 57.701 56.287 0.037 0.000 0.967 270 K CB -0.371 32.154 32.500 0.041 0.000 0.780 270 K HN 0.370 nan 8.250 nan 0.000 0.483 271 Y N 0.978 121.272 120.300 -0.010 0.000 2.467 271 Y HA 0.387 4.937 4.550 -0.000 0.000 0.250 271 Y C -0.170 175.734 175.900 0.007 0.000 1.155 271 Y CA -1.098 57.005 58.100 0.005 0.000 1.249 271 Y CB 0.637 39.105 38.460 0.014 0.000 1.146 271 Y HN -0.088 nan 8.280 nan 0.000 0.524 272 I N 0.870 121.458 120.570 0.029 0.000 2.325 272 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 272 I C 0.065 176.147 176.117 -0.059 0.000 1.019 272 I CA 0.013 61.307 61.300 -0.010 0.000 1.302 272 I CB 1.236 39.256 38.000 0.033 0.000 1.401 272 I HN -0.082 nan 8.210 nan 0.000 0.485 273 T N 3.533 118.037 114.554 -0.083 0.000 3.012 273 T HA 0.508 4.858 4.350 -0.000 0.000 0.330 273 T C 0.230 174.891 174.700 -0.066 0.000 1.321 273 T CA 0.240 62.295 62.100 -0.075 0.000 1.067 273 T CB 1.388 70.201 68.868 -0.092 0.000 1.235 273 T HN 0.961 nan 8.240 nan 0.000 0.479 274 G N 2.377 111.146 108.800 -0.052 0.000 2.160 274 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.251 274 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.251 274 G C 0.187 175.066 174.900 -0.035 0.000 1.008 274 G CA 1.070 46.142 45.100 -0.045 0.000 0.724 274 G HN 1.491 nan 8.290 nan 0.000 0.514 275 T N -3.389 111.149 114.554 -0.028 0.000 2.888 275 T HA 0.711 5.061 4.350 -0.000 0.000 0.288 275 T C -0.108 174.584 174.700 -0.013 0.000 1.063 275 T CA -0.337 61.754 62.100 -0.016 0.000 1.010 275 T CB 2.650 71.517 68.868 -0.002 0.000 1.214 275 T HN 0.659 nan 8.240 nan 0.000 0.533 276 C N 1.232 120.528 119.300 -0.007 0.000 2.507 276 C HA 0.783 5.243 4.460 -0.000 0.000 0.319 276 C C -0.325 174.670 174.990 0.008 0.000 1.208 276 C CA -0.564 58.450 59.018 -0.006 0.000 1.619 276 C CB 1.219 28.949 27.740 -0.016 0.000 2.230 276 C HN 0.794 nan 8.230 nan 0.000 0.492 277 V N 3.977 123.900 119.914 0.015 0.000 2.350 277 V HA 0.306 4.426 4.120 -0.000 0.000 0.285 277 V C -0.036 176.068 176.094 0.016 0.000 1.014 277 V CA -0.602 61.712 62.300 0.025 0.000 0.831 277 V CB 0.972 32.824 31.823 0.049 0.000 1.000 277 V HN 0.788 nan 8.190 nan 0.000 0.433 278 K N 3.303 123.710 120.400 0.010 0.000 2.322 278 K HA 0.456 4.776 4.320 -0.000 0.000 0.283 278 K C -0.541 176.068 176.600 0.015 0.000 1.042 278 K CA -0.316 55.977 56.287 0.010 0.000 0.958 278 K CB 1.612 34.115 32.500 0.005 0.000 0.984 278 K HN 0.456 nan 8.250 nan 0.000 0.473 279 V N 4.085 124.011 119.914 0.020 0.000 2.271 279 V HA 0.029 4.149 4.120 -0.000 0.000 0.259 279 V C -0.217 175.896 176.094 0.031 0.000 1.030 279 V CA -0.415 61.900 62.300 0.024 0.000 0.957 279 V CB 0.158 31.996 31.823 0.027 0.000 1.186 279 V HN 0.863 nan 8.190 nan 0.000 0.471 280 D N 0.919 121.340 120.400 0.034 0.000 2.527 280 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 280 D C 1.388 177.717 176.300 0.048 0.000 1.217 280 D CA 0.352 54.389 54.000 0.061 0.000 0.819 280 D CB 0.628 41.486 40.800 0.096 0.000 1.061 280 D HN 0.536 nan 8.370 nan 0.000 0.515 281 G N 0.595 109.395 108.800 -0.000 0.000 2.283 281 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.280 281 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.280 281 G C 1.237 176.108 174.900 -0.047 0.000 1.029 281 G CA 0.696 45.755 45.100 -0.068 0.000 0.840 281 G HN 1.420 nan 8.290 nan 0.000 0.505 282 G N -2.002 106.799 108.800 0.003 0.000 2.159 282 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.256 282 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.256 282 G C 0.932 175.890 174.900 0.097 0.000 0.977 282 G CA 1.123 46.235 45.100 0.020 0.000 0.652 282 G HN 1.360 nan 8.290 nan 0.000 0.531 283 Y N 2.577 122.853 120.300 -0.040 0.000 2.165 283 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 283 Y C 2.798 178.683 175.900 -0.026 0.000 1.155 283 Y CA 2.151 60.233 58.100 -0.030 0.000 1.164 283 Y CB -0.580 37.865 38.460 -0.025 0.000 0.978 283 Y HN 0.643 nan 8.280 nan 0.000 0.513 284 S N -0.767 114.907 115.700 -0.042 0.000 2.595 284 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 284 S C 1.602 176.145 174.600 -0.096 0.000 0.974 284 S CA 0.811 58.928 58.200 -0.138 0.000 0.942 284 S CB -0.845 62.307 63.200 -0.081 0.000 0.766 284 S HN 0.484 nan 8.310 nan 0.000 0.536 285 L N 1.789 122.984 121.223 -0.047 0.000 2.567 285 L HA 0.158 4.497 4.340 -0.000 0.000 0.225 285 L C 1.354 178.206 176.870 -0.030 0.000 1.119 285 L CA 0.228 55.050 54.840 -0.030 0.000 0.871 285 L CB -0.588 41.465 42.059 -0.009 0.000 1.036 285 L HN 0.434 nan 8.230 nan 0.000 0.459 286 T N -1.054 113.474 114.554 -0.043 0.000 2.874 286 T HA 0.556 4.906 4.350 -0.000 0.000 0.281 286 T C 0.080 174.749 174.700 -0.051 0.000 0.994 286 T CA -0.656 61.432 62.100 -0.021 0.000 1.015 286 T CB 1.591 70.487 68.868 0.047 0.000 1.028 286 T HN 0.110 nan 8.240 nan 0.000 0.523 287 R N -0.021 120.466 120.500 -0.022 0.000 2.888 287 R HA 0.780 5.120 4.340 -0.000 0.000 0.266 287 R C -0.019 176.276 176.300 -0.008 0.000 1.020 287 R CA -0.990 55.095 56.100 -0.025 0.000 0.963 287 R CB 1.294 31.585 30.300 -0.015 0.000 1.197 287 R HN 0.889 nan 8.270 nan 0.000 0.481 288 A N 0.000 122.814 122.820 -0.009 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.039 52.037 0.004 0.000 0.836 288 A CB 0.000 19.000 19.000 0.001 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486