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 1l9b_1_H DATA FIRST_RESID 8 DATA SEQUENCE GNFDLASLAI YSFWIFLAGL IYYLQTENMR EGYPLENEDG TPAANQGPFP DATA SEQUENCE LPKPKTFILP HGRGTLTVPG PESEDRPIAL ARTAVSEGFP HAPTGDPMKD DATA SEQUENCE GVGPASWVAR RDLPELDGHG HNKIKPMKAA AGFHVSAGKN PIGLPVRGCD DATA SEQUENCE LEIAGKVVDI WVDIPEQMAR FLEVELKDGS TRLLPMQMVK VQSNRVHVNA DATA SEQUENCE LSSDLFAGIP TIKSPTEVTL LEEDKICGYV AGGLMYAAPK RKSVVA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.950 174.900 0.084 0.000 0.946 8 G CA 0.000 45.130 45.100 0.051 0.000 0.502 9 N N 0.340 119.095 118.700 0.092 0.000 3.512 9 N HA 0.896 5.636 4.740 0.000 0.000 0.360 9 N C -0.459 175.208 175.510 0.262 0.000 1.593 9 N CA -0.997 52.123 53.050 0.117 0.000 0.672 9 N CB 1.021 39.470 38.487 -0.064 0.000 2.105 9 N HN 0.930 nan 8.380 nan 0.000 0.645 10 F N -3.812 116.137 119.950 -0.003 0.000 2.744 10 F HA 0.419 4.946 4.527 0.000 0.000 0.311 10 F C -1.852 173.949 175.800 0.002 0.000 1.144 10 F CA -1.282 56.715 58.000 -0.004 0.000 0.938 10 F CB 0.934 39.930 39.000 -0.006 0.000 1.292 10 F HN 0.346 nan 8.300 nan 0.000 0.444 11 D N 2.047 122.529 120.400 0.136 0.000 2.336 11 D HA 0.194 4.834 4.640 0.000 0.000 0.249 11 D C 0.641 177.025 176.300 0.140 0.000 1.213 11 D CA -0.123 53.906 54.000 0.048 0.000 0.870 11 D CB 1.441 42.283 40.800 0.070 0.000 1.076 11 D HN 0.698 nan 8.370 nan 0.000 0.483 12 L N 4.646 125.870 121.223 0.003 0.000 2.201 12 L HA 0.024 4.364 4.340 0.000 0.000 0.212 12 L C 1.867 178.809 176.870 0.120 0.000 1.105 12 L CA 1.808 56.711 54.840 0.104 0.000 0.775 12 L CB -0.595 41.458 42.059 -0.011 0.000 0.913 12 L HN 0.538 nan 8.230 nan 0.000 0.440 13 A N -1.274 121.592 122.820 0.077 0.000 1.898 13 A HA -0.112 4.208 4.320 0.000 0.000 0.214 13 A C 2.412 180.065 177.584 0.114 0.000 1.183 13 A CA 1.391 53.473 52.037 0.075 0.000 0.622 13 A CB -0.852 18.174 19.000 0.045 0.000 0.824 13 A HN 0.572 nan 8.150 nan 0.000 0.444 14 S N -0.131 115.644 115.700 0.125 0.000 2.402 14 S HA -0.119 4.351 4.470 0.000 0.000 0.229 14 S C 1.826 176.544 174.600 0.197 0.000 1.021 14 S CA 1.325 59.615 58.200 0.149 0.000 0.974 14 S CB -0.564 62.705 63.200 0.115 0.000 0.800 14 S HN 0.424 nan 8.310 nan 0.000 0.484 15 L N 2.163 123.506 121.223 0.201 0.000 2.005 15 L HA 0.218 4.559 4.340 0.000 0.000 0.207 15 L C 2.686 179.709 176.870 0.254 0.000 1.072 15 L CA 1.796 56.768 54.840 0.220 0.000 0.744 15 L CB -1.230 40.968 42.059 0.231 0.000 0.895 15 L HN 0.303 nan 8.230 nan 0.000 0.433 16 A N -0.507 122.430 122.820 0.195 0.000 1.933 16 A HA -0.215 4.105 4.320 0.000 0.000 0.218 16 A C 2.246 179.937 177.584 0.178 0.000 1.175 16 A CA 1.993 54.123 52.037 0.155 0.000 0.628 16 A CB -0.993 18.063 19.000 0.093 0.000 0.814 16 A HN 0.511 nan 8.150 nan 0.000 0.444 17 I N -1.938 118.749 120.570 0.195 0.000 2.830 17 I HA -0.094 4.076 4.170 0.000 0.000 0.263 17 I C 1.937 178.289 176.117 0.393 0.000 1.230 17 I CA 0.898 62.331 61.300 0.221 0.000 1.480 17 I CB -0.398 37.728 38.000 0.211 0.000 1.095 17 I HN 0.479 nan 8.210 nan 0.000 0.455 18 Y N 0.165 120.622 120.300 0.261 0.000 2.269 18 Y HA -0.076 4.474 4.550 0.000 0.000 0.294 18 Y C 2.488 178.540 175.900 0.253 0.000 1.120 18 Y CA 1.567 59.835 58.100 0.281 0.000 1.159 18 Y CB -0.392 38.172 38.460 0.173 0.000 1.024 18 Y HN 0.129 nan 8.280 nan 0.000 0.532 19 S N 0.628 116.455 115.700 0.211 0.000 2.368 19 S HA -0.195 4.275 4.470 0.000 0.000 0.225 19 S C 1.764 176.410 174.600 0.076 0.000 1.030 19 S CA 1.414 59.671 58.200 0.094 0.000 0.999 19 S CB -0.919 62.365 63.200 0.140 0.000 0.844 19 S HN 0.591 nan 8.310 nan 0.000 0.459 20 F N 1.216 121.159 119.950 -0.013 0.000 2.095 20 F HA -0.143 4.384 4.527 0.000 0.000 0.298 20 F C 1.825 177.610 175.800 -0.024 0.000 1.104 20 F CA 1.307 59.271 58.000 -0.060 0.000 1.232 20 F CB -0.590 38.266 39.000 -0.239 0.000 0.987 20 F HN 0.209 nan 8.300 nan 0.000 0.475 21 W N 0.180 121.450 121.300 -0.051 0.000 2.363 21 W HA -0.212 4.448 4.660 0.000 0.000 0.296 21 W C 2.322 178.689 176.519 -0.254 0.000 1.212 21 W CA 0.448 57.688 57.345 -0.174 0.000 1.260 21 W CB -0.361 29.073 29.460 -0.044 0.000 1.131 21 W HN -0.000 nan 8.180 nan 0.000 0.530 22 I N -0.462 120.079 120.570 -0.049 0.000 2.142 22 I HA -0.304 3.866 4.170 0.000 0.000 0.240 22 I C 2.258 178.324 176.117 -0.085 0.000 1.078 22 I CA 1.529 62.766 61.300 -0.104 0.000 1.343 22 I CB -1.845 36.061 38.000 -0.156 0.000 1.046 22 I HN 0.022 nan 8.210 nan 0.000 0.405 23 F N 1.543 121.356 119.950 -0.229 0.000 2.126 23 F HA -0.263 4.264 4.527 0.000 0.000 0.299 23 F C 2.337 177.965 175.800 -0.287 0.000 1.096 23 F CA 1.482 59.337 58.000 -0.241 0.000 1.255 23 F CB -0.449 38.395 39.000 -0.261 0.000 0.997 23 F HN 0.008 nan 8.300 nan 0.000 0.479 24 L N 0.979 121.858 121.223 -0.573 0.000 2.017 24 L HA -0.036 4.304 4.340 0.000 0.000 0.208 24 L C 2.565 179.259 176.870 -0.294 0.000 1.073 24 L CA 2.150 56.648 54.840 -0.570 0.000 0.745 24 L CB -1.502 40.236 42.059 -0.535 0.000 0.894 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 A N -0.574 122.163 122.820 -0.138 0.000 1.908 25 A HA -0.149 4.171 4.320 0.000 0.000 0.218 25 A C 2.325 179.875 177.584 -0.057 0.000 1.181 25 A CA 1.762 53.776 52.037 -0.039 0.000 0.627 25 A CB -1.625 17.366 19.000 -0.015 0.000 0.818 25 A HN 0.555 nan 8.150 nan 0.000 0.445 26 G N -0.604 108.103 108.800 -0.156 0.000 2.422 26 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 26 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 26 G C 1.453 176.280 174.900 -0.123 0.000 1.140 26 G CA 1.118 46.139 45.100 -0.133 0.000 0.775 26 G HN 0.493 nan 8.290 nan 0.000 0.545 27 L N 0.754 121.772 121.223 -0.341 0.000 2.072 27 L HA 0.094 4.434 4.340 0.000 0.000 0.205 27 L C 2.461 179.310 176.870 -0.036 0.000 1.079 27 L CA 1.159 55.839 54.840 -0.267 0.000 0.752 27 L CB -0.287 41.439 42.059 -0.556 0.000 0.906 27 L HN 0.063 nan 8.230 nan 0.000 0.436 28 I N -1.062 119.479 120.570 -0.049 0.000 2.286 28 I HA -0.297 3.873 4.170 0.000 0.000 0.248 28 I C 2.467 178.589 176.117 0.009 0.000 1.115 28 I CA 1.389 62.680 61.300 -0.016 0.000 1.392 28 I CB -1.552 36.463 38.000 0.025 0.000 1.065 28 I HN 0.352 nan 8.210 nan 0.000 0.418 29 Y N 1.158 121.469 120.300 0.019 0.000 2.114 29 Y HA -0.359 4.191 4.550 0.000 0.000 0.284 29 Y C 2.938 178.843 175.900 0.007 0.000 1.143 29 Y CA 2.023 60.191 58.100 0.113 0.000 1.135 29 Y CB -0.761 37.795 38.460 0.160 0.000 0.980 29 Y HN 0.190 nan 8.280 nan 0.000 0.499 30 Y N 0.395 120.744 120.300 0.082 0.000 2.081 30 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 30 Y C 2.030 177.848 175.900 -0.137 0.000 1.163 30 Y CA 2.145 60.232 58.100 -0.022 0.000 1.135 30 Y CB -0.848 37.605 38.460 -0.012 0.000 0.970 30 Y HN 0.181 nan 8.280 nan 0.000 0.498 31 L N -0.081 120.918 121.223 -0.373 0.000 2.083 31 L HA -0.214 4.126 4.340 0.000 0.000 0.209 31 L C 2.577 179.171 176.870 -0.460 0.000 1.083 31 L CA 1.736 56.294 54.840 -0.470 0.000 0.752 31 L CB -0.630 41.291 42.059 -0.230 0.000 0.899 31 L HN 0.257 nan 8.230 nan 0.000 0.433 32 Q N 0.077 119.568 119.800 -0.514 0.000 2.123 32 Q HA -0.152 4.188 4.340 0.000 0.000 0.199 32 Q C 2.182 177.786 176.000 -0.661 0.000 0.966 32 Q CA 2.217 57.608 55.803 -0.687 0.000 0.845 32 Q CB -0.275 27.727 28.738 -1.226 0.000 0.907 32 Q HN 0.570 nan 8.270 nan 0.000 0.439 33 T N -2.506 111.681 114.554 -0.612 0.000 2.951 33 T HA -0.058 4.292 4.350 0.000 0.000 0.268 33 T C 1.609 176.081 174.700 -0.381 0.000 1.073 33 T CA 1.148 62.965 62.100 -0.472 0.000 1.134 33 T CB -0.220 68.406 68.868 -0.404 0.000 0.884 33 T HN 0.193 nan 8.240 nan 0.000 0.479 34 E N 2.076 122.020 120.200 -0.427 0.000 2.204 34 E HA -0.016 4.334 4.350 0.000 0.000 0.194 34 E C 1.404 177.841 176.600 -0.271 0.000 0.989 34 E CA 0.655 56.831 56.400 -0.373 0.000 0.824 34 E CB -0.420 28.933 29.700 -0.577 0.000 0.756 34 E HN 0.476 nan 8.360 nan 0.000 0.477 35 N N -0.139 118.383 118.700 -0.296 0.000 2.362 35 N HA 0.065 4.805 4.740 0.000 0.000 0.211 35 N C -0.009 175.382 175.510 -0.198 0.000 1.170 35 N CA 0.248 53.174 53.050 -0.208 0.000 0.828 35 N CB 0.282 38.647 38.487 -0.203 0.000 1.034 35 N HN 0.290 nan 8.380 nan 0.000 0.475 36 M N -0.577 118.869 119.600 -0.256 0.000 2.692 36 M HA 0.229 4.709 4.480 0.000 0.000 0.372 36 M C 0.857 177.098 176.300 -0.098 0.000 1.192 36 M CA -0.040 55.074 55.300 -0.310 0.000 0.928 36 M CB 0.669 32.880 32.600 -0.650 0.000 1.366 36 M HN -0.118 nan 8.290 nan 0.000 0.517 37 R N 0.717 121.193 120.500 -0.040 0.000 2.310 37 R HA 0.118 4.458 4.340 0.000 0.000 0.202 37 R C -0.337 176.001 176.300 0.062 0.000 0.933 37 R CA 0.587 56.694 56.100 0.013 0.000 1.054 37 R CB 0.402 30.714 30.300 0.020 0.000 0.985 37 R HN 0.272 nan 8.270 nan 0.000 0.489 38 E N -0.451 119.802 120.200 0.089 0.000 2.278 38 E HA 0.273 4.623 4.350 0.000 0.000 0.272 38 E C 0.086 176.770 176.600 0.140 0.000 0.890 38 E CA -0.289 56.166 56.400 0.090 0.000 0.770 38 E CB 1.974 31.707 29.700 0.055 0.000 1.212 38 E HN 0.150 nan 8.360 nan 0.000 0.415 39 G N 2.029 110.875 108.800 0.077 0.000 2.213 39 G HA2 -0.277 3.684 3.960 0.000 0.000 0.236 39 G HA3 -0.277 3.684 3.960 0.000 0.000 0.236 39 G C -0.397 174.426 174.900 -0.129 0.000 0.991 39 G CA 0.006 45.092 45.100 -0.023 0.000 0.629 39 G HN 0.394 nan 8.290 nan 0.000 0.517 40 Y N 1.136 121.422 120.300 -0.022 0.000 2.457 40 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 40 Y C -1.784 174.109 175.900 -0.012 0.000 1.119 40 Y CA -2.316 55.773 58.100 -0.018 0.000 1.143 40 Y CB 1.053 39.501 38.460 -0.019 0.000 1.230 40 Y HN -0.020 nan 8.280 nan 0.000 0.469 41 P HA 0.184 nan 4.420 nan 0.000 0.272 41 P C -0.733 176.532 177.300 -0.057 0.000 1.230 41 P CA -0.401 62.764 63.100 0.109 0.000 0.788 41 P CB 0.570 32.316 31.700 0.076 0.000 0.949 42 L N 1.085 122.241 121.223 -0.111 0.000 2.464 42 L HA 0.234 4.574 4.340 0.000 0.000 0.264 42 L C 0.957 177.772 176.870 -0.092 0.000 1.199 42 L CA 0.221 54.945 54.840 -0.193 0.000 0.818 42 L CB -0.069 41.888 42.059 -0.170 0.000 1.102 42 L HN 0.424 nan 8.230 nan 0.000 0.473 43 E N 0.487 120.630 120.200 -0.095 0.000 2.410 43 E HA 0.378 4.728 4.350 0.000 0.000 0.269 43 E C -1.227 175.347 176.600 -0.044 0.000 0.937 43 E CA -1.051 55.316 56.400 -0.055 0.000 0.793 43 E CB 1.419 31.087 29.700 -0.053 0.000 1.314 43 E HN 0.470 nan 8.360 nan 0.000 0.447 44 N N 1.197 119.884 118.700 -0.022 0.000 2.483 44 N HA 0.028 4.768 4.740 0.000 0.000 0.269 44 N C 0.350 175.861 175.510 0.002 0.000 1.209 44 N CA -0.007 53.039 53.050 -0.007 0.000 0.969 44 N CB 0.735 39.226 38.487 0.006 0.000 1.173 44 N HN 0.509 nan 8.380 nan 0.000 0.475 45 E N -0.012 120.202 120.200 0.024 0.000 2.501 45 E HA -0.203 4.147 4.350 0.000 0.000 0.203 45 E C 0.477 177.142 176.600 0.108 0.000 1.072 45 E CA 0.597 57.036 56.400 0.064 0.000 0.885 45 E CB 0.203 29.992 29.700 0.147 0.000 0.813 45 E HN 0.502 nan 8.360 nan 0.000 0.556 46 D N -0.609 119.826 120.400 0.059 0.000 2.259 46 D HA -0.049 4.591 4.640 0.000 0.000 0.216 46 D C 1.480 177.797 176.300 0.027 0.000 0.961 46 D CA 1.453 55.481 54.000 0.047 0.000 0.878 46 D CB 0.631 41.448 40.800 0.029 0.000 1.009 46 D HN 0.250 nan 8.370 nan 0.000 0.490 47 G N 0.227 109.033 108.800 0.010 0.000 2.613 47 G HA2 -0.150 3.811 3.960 0.000 0.000 0.199 47 G HA3 -0.150 3.811 3.960 0.000 0.000 0.199 47 G C 0.437 175.332 174.900 -0.007 0.000 0.991 47 G CA 0.353 45.451 45.100 -0.004 0.000 0.756 47 G HN 0.530 nan 8.290 nan 0.000 0.515 48 T N 0.216 114.768 114.554 -0.002 0.000 2.909 48 T HA 0.666 5.016 4.350 0.000 0.000 0.286 48 T C -2.494 172.203 174.700 -0.006 0.000 1.002 48 T CA -1.724 60.375 62.100 -0.002 0.000 1.074 48 T CB 2.267 71.137 68.868 0.002 0.000 0.984 48 T HN -0.007 nan 8.240 nan 0.000 0.495 49 P HA 0.153 nan 4.420 nan 0.000 0.267 49 P C 0.311 177.610 177.300 -0.001 0.000 1.195 49 P CA -0.048 63.051 63.100 -0.002 0.000 0.773 49 P CB 0.237 31.941 31.700 0.006 0.000 0.837 50 A N 3.237 126.056 122.820 -0.002 0.000 2.178 50 A HA 0.346 4.666 4.320 0.000 0.000 0.211 50 A C 1.664 179.254 177.584 0.009 0.000 1.157 50 A CA 1.200 53.237 52.037 0.000 0.000 0.780 50 A CB -1.173 17.823 19.000 -0.007 0.000 0.828 50 A HN 0.574 nan 8.150 nan 0.000 0.476 51 A N -0.341 122.488 122.820 0.015 0.000 4.320 51 A HA -0.335 3.985 4.320 0.000 0.000 0.253 51 A C 0.835 178.431 177.584 0.021 0.000 0.699 51 A CA 1.720 53.767 52.037 0.017 0.000 1.188 51 A CB -2.276 16.731 19.000 0.012 0.000 1.126 51 A HN 0.849 nan 8.150 nan 0.000 0.699 52 N N 0.075 118.787 118.700 0.021 0.000 3.105 52 N HA 0.311 5.051 4.740 0.000 0.000 0.256 52 N C 0.645 176.181 175.510 0.043 0.000 1.174 52 N CA -0.342 52.722 53.050 0.024 0.000 1.030 52 N CB 0.056 38.553 38.487 0.015 0.000 1.305 52 N HN 0.433 nan 8.380 nan 0.000 0.509 53 Q N 1.564 121.401 119.800 0.060 0.000 2.444 53 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 53 Q C 1.034 177.110 176.000 0.126 0.000 0.948 53 Q CA 0.393 56.264 55.803 0.113 0.000 0.946 53 Q CB 0.403 29.214 28.738 0.122 0.000 1.027 53 Q HN 0.809 nan 8.270 nan 0.000 0.513 54 G N 1.867 110.708 108.800 0.068 0.000 2.710 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.668 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.668 54 G C -2.036 172.841 174.900 -0.039 0.000 1.320 54 G CA -0.280 44.845 45.100 0.042 0.000 0.860 54 G HN 0.110 nan 8.290 nan 0.000 0.538 55 P HA 0.207 nan 4.420 nan 0.000 0.242 55 P C -0.034 176.981 177.300 -0.475 0.000 1.197 55 P CA 0.687 63.579 63.100 -0.346 0.000 0.765 55 P CB 0.018 31.420 31.700 -0.496 0.000 0.936 56 F N 3.161 123.076 119.950 -0.057 0.000 2.427 56 F HA 0.433 4.960 4.527 0.000 0.000 0.346 56 F C -1.816 173.877 175.800 -0.178 0.000 1.120 56 F CA -2.937 54.948 58.000 -0.193 0.000 1.033 56 F CB 1.083 39.900 39.000 -0.304 0.000 1.126 56 F HN -0.145 nan 8.300 nan 0.000 0.462 57 P HA 0.307 nan 4.420 nan 0.000 0.282 57 P C -0.680 176.575 177.300 -0.074 0.000 1.259 57 P CA -0.471 62.623 63.100 -0.009 0.000 0.826 57 P CB 1.635 33.364 31.700 0.047 0.000 1.064 58 L N 3.131 124.321 121.223 -0.056 0.000 2.456 58 L HA 0.214 4.555 4.340 0.000 0.000 0.272 58 L C -1.261 175.572 176.870 -0.061 0.000 1.189 58 L CA -1.508 53.283 54.840 -0.080 0.000 0.846 58 L CB 0.017 42.058 42.059 -0.030 0.000 1.111 58 L HN 0.349 nan 8.230 nan 0.000 0.475 59 P HA 0.146 nan 4.420 nan 0.000 0.275 59 P C -1.196 176.088 177.300 -0.026 0.000 1.266 59 P CA -0.589 62.480 63.100 -0.052 0.000 0.793 59 P CB 0.728 32.379 31.700 -0.082 0.000 1.074 60 K N 0.785 121.178 120.400 -0.012 0.000 2.218 60 K HA 0.328 4.648 4.320 0.000 0.000 0.276 60 K C -2.124 174.459 176.600 -0.028 0.000 1.022 60 K CA -1.553 54.727 56.287 -0.011 0.000 0.946 60 K CB -0.581 31.918 32.500 -0.002 0.000 1.000 60 K HN 0.339 nan 8.250 nan 0.000 0.468 61 P HA -0.095 nan 4.420 nan 0.000 0.262 61 P C -1.074 176.184 177.300 -0.071 0.000 1.182 61 P CA 0.319 63.396 63.100 -0.039 0.000 0.761 61 P CB 0.330 32.017 31.700 -0.022 0.000 0.795 62 K N 0.749 121.078 120.400 -0.119 0.000 2.316 62 K HA 0.650 4.970 4.320 0.000 0.000 0.251 62 K C -1.005 175.446 176.600 -0.248 0.000 0.934 62 K CA -0.718 55.445 56.287 -0.207 0.000 0.802 62 K CB 1.296 33.609 32.500 -0.311 0.000 1.171 62 K HN 0.113 nan 8.250 nan 0.000 0.426 63 T N 2.819 117.237 114.554 -0.228 0.000 2.795 63 T HA 0.404 4.754 4.350 0.000 0.000 0.282 63 T C -1.137 173.451 174.700 -0.187 0.000 0.980 63 T CA -0.402 61.611 62.100 -0.145 0.000 1.012 63 T CB 0.090 68.926 68.868 -0.053 0.000 0.936 63 T HN 0.335 nan 8.240 nan 0.000 0.457 64 F N 2.919 122.872 119.950 0.005 0.000 2.404 64 F HA 0.485 5.012 4.527 0.000 0.000 0.354 64 F C 0.471 176.273 175.800 0.003 0.000 1.122 64 F CA -1.299 56.703 58.000 0.003 0.000 1.080 64 F CB 0.725 39.728 39.000 0.004 0.000 1.131 64 F HN 0.387 nan 8.300 nan 0.000 0.471 65 I N 5.840 126.532 120.570 0.204 0.000 2.281 65 I HA 0.128 4.298 4.170 0.000 0.000 0.293 65 I C -0.631 175.537 176.117 0.086 0.000 1.085 65 I CA -0.658 60.707 61.300 0.109 0.000 1.257 65 I CB 0.337 38.376 38.000 0.065 0.000 1.430 65 I HN 0.258 nan 8.210 nan 0.000 0.489 66 L N 9.754 131.017 121.223 0.067 0.000 2.416 66 L HA 0.253 4.593 4.340 0.000 0.000 0.272 66 L C -1.568 175.302 176.870 -0.000 0.000 1.161 66 L CA -1.029 53.828 54.840 0.029 0.000 0.845 66 L CB -0.481 41.599 42.059 0.035 0.000 1.119 66 L HN 0.389 nan 8.230 nan 0.000 0.464 67 P HA 0.027 nan 4.420 nan 0.000 0.277 67 P C -0.334 176.906 177.300 -0.101 0.000 1.276 67 P CA -0.188 62.806 63.100 -0.177 0.000 0.788 67 P CB 0.295 31.784 31.700 -0.352 0.000 1.114 68 H N -1.364 117.718 119.070 0.019 0.000 2.776 68 H HA -0.180 4.376 4.556 0.000 0.000 0.300 68 H C 1.202 176.545 175.328 0.026 0.000 1.161 68 H CA 1.185 57.247 56.048 0.024 0.000 1.147 68 H CB -2.357 27.420 29.762 0.024 0.000 1.366 68 H HN 0.945 nan 8.280 nan 0.000 0.397 69 G N 0.518 109.367 108.800 0.083 0.000 2.341 69 G HA2 -0.399 3.561 3.960 0.000 0.000 0.292 69 G HA3 -0.399 3.561 3.960 0.000 0.000 0.292 69 G C 1.173 176.114 174.900 0.068 0.000 1.021 69 G CA 0.594 45.733 45.100 0.065 0.000 0.905 69 G HN 0.446 nan 8.290 nan 0.000 0.508 70 R N -0.049 120.496 120.500 0.074 0.000 2.313 70 R HA 0.313 4.653 4.340 0.000 0.000 0.199 70 R C 1.775 178.106 176.300 0.051 0.000 0.958 70 R CA 1.272 57.412 56.100 0.066 0.000 1.047 70 R CB -0.564 29.780 30.300 0.074 0.000 0.955 70 R HN 1.607 nan 8.270 nan 0.000 0.481 71 G N 0.035 108.863 108.800 0.048 0.000 2.445 71 G HA2 -0.271 3.689 3.960 0.000 0.000 0.212 71 G HA3 -0.271 3.689 3.960 0.000 0.000 0.212 71 G C -0.271 174.661 174.900 0.053 0.000 1.217 71 G CA -0.221 44.906 45.100 0.046 0.000 1.002 71 G HN 0.343 nan 8.290 nan 0.000 0.574 72 T N -2.306 112.284 114.554 0.060 0.000 2.804 72 T HA 0.794 5.144 4.350 0.000 0.000 0.290 72 T C -0.924 173.835 174.700 0.099 0.000 1.099 72 T CA -0.152 61.998 62.100 0.083 0.000 1.011 72 T CB 2.212 71.121 68.868 0.069 0.000 1.291 72 T HN 1.889 nan 8.240 nan 0.000 0.523 73 L N 0.913 122.226 121.223 0.150 0.000 2.543 73 L HA 0.566 4.907 4.340 0.000 0.000 0.265 73 L C -1.484 175.497 176.870 0.186 0.000 0.945 73 L CA -0.412 54.531 54.840 0.170 0.000 0.869 73 L CB 2.267 44.445 42.059 0.198 0.000 1.294 73 L HN 1.025 nan 8.230 nan 0.000 0.405 74 T N 4.221 118.843 114.554 0.114 0.000 2.786 74 T HA 0.623 4.973 4.350 0.000 0.000 0.283 74 T C -0.448 174.294 174.700 0.068 0.000 0.992 74 T CA -0.422 61.715 62.100 0.061 0.000 0.954 74 T CB 1.657 70.541 68.868 0.028 0.000 0.934 74 T HN 0.455 nan 8.240 nan 0.000 0.440 75 V N 1.884 121.830 119.914 0.053 0.000 2.925 75 V HA 0.817 4.937 4.120 0.000 0.000 0.311 75 V C -2.809 173.289 176.094 0.007 0.000 1.104 75 V CA -2.968 59.367 62.300 0.057 0.000 0.954 75 V CB 2.095 33.992 31.823 0.124 0.000 1.022 75 V HN 0.542 nan 8.190 nan 0.000 0.427 76 P HA 0.634 nan 4.420 nan 0.000 0.274 76 P C 0.042 177.360 177.300 0.030 0.000 1.256 76 P CA 0.497 63.614 63.100 0.029 0.000 0.795 76 P CB 1.607 33.319 31.700 0.020 0.000 1.038 77 G N -0.506 108.317 108.800 0.038 0.000 2.494 77 G HA2 0.430 4.390 3.960 0.000 0.000 0.308 77 G HA3 0.430 4.390 3.960 0.000 0.000 0.308 77 G C -3.070 171.849 174.900 0.031 0.000 1.263 77 G CA -0.766 44.353 45.100 0.032 0.000 0.840 77 G HN 0.306 nan 8.290 nan 0.000 0.479 78 P HA 0.333 nan 4.420 nan 0.000 0.262 78 P C -0.595 176.716 177.300 0.018 0.000 1.199 78 P CA 0.042 63.154 63.100 0.020 0.000 0.763 78 P CB 0.963 32.674 31.700 0.018 0.000 0.790 79 E N 2.622 122.829 120.200 0.012 0.000 2.292 79 E HA -0.004 4.346 4.350 0.000 0.000 0.265 79 E C 0.926 177.526 176.600 -0.001 0.000 1.093 79 E CA 0.272 56.675 56.400 0.004 0.000 0.922 79 E CB 0.123 29.817 29.700 -0.008 0.000 1.001 79 E HN 0.424 nan 8.360 nan 0.000 0.444 80 S N 4.065 119.767 115.700 0.003 0.000 2.363 80 S HA -0.291 4.179 4.470 0.000 0.000 0.218 80 S C 0.276 174.868 174.600 -0.013 0.000 1.035 80 S CA 0.963 59.165 58.200 0.002 0.000 1.043 80 S CB -1.037 62.169 63.200 0.010 0.000 0.986 80 S HN 0.732 nan 8.310 nan 0.000 0.423 81 E N 2.196 122.379 120.200 -0.028 0.000 1.171 81 E HA -0.159 4.191 4.350 0.000 0.000 0.344 81 E C -1.306 175.261 176.600 -0.056 0.000 0.544 81 E CA 1.018 57.383 56.400 -0.058 0.000 1.283 81 E CB -1.334 28.323 29.700 -0.070 0.000 0.485 81 E HN 0.378 nan 8.360 nan 0.000 0.366 82 D N 3.571 123.936 120.400 -0.058 0.000 2.575 82 D HA 0.445 5.085 4.640 0.000 0.000 0.250 82 D C -0.778 175.492 176.300 -0.050 0.000 1.279 82 D CA -0.517 53.459 54.000 -0.040 0.000 0.925 82 D CB 0.766 41.562 40.800 -0.006 0.000 1.261 82 D HN 0.654 nan 8.370 nan 0.000 0.567 83 R N 0.888 121.349 120.500 -0.065 0.000 5.589 83 R HA 0.235 4.575 4.340 0.000 0.000 0.242 83 R C -3.260 172.997 176.300 -0.072 0.000 0.936 83 R CA -1.067 54.996 56.100 -0.061 0.000 1.469 83 R CB -0.731 29.480 30.300 -0.148 0.000 1.190 83 R HN 0.041 nan 8.270 nan 0.000 0.721 84 P HA 0.101 nan 4.420 nan 0.000 0.265 84 P C -0.656 176.616 177.300 -0.047 0.000 1.193 84 P CA -0.239 62.844 63.100 -0.028 0.000 0.765 84 P CB 0.390 32.088 31.700 -0.004 0.000 0.823 85 I N 2.743 123.287 120.570 -0.044 0.000 2.287 85 I HA 0.218 4.388 4.170 0.000 0.000 0.290 85 I C 0.772 176.880 176.117 -0.015 0.000 1.069 85 I CA -0.412 60.861 61.300 -0.047 0.000 1.237 85 I CB 0.405 38.376 38.000 -0.047 0.000 1.418 85 I HN 0.355 nan 8.210 nan 0.000 0.481 86 A N 8.264 131.075 122.820 -0.014 0.000 3.004 86 A HA 0.386 4.706 4.320 0.000 0.000 0.252 86 A C 0.069 177.655 177.584 0.004 0.000 1.802 86 A CA 0.233 52.267 52.037 -0.004 0.000 1.424 86 A CB -1.016 17.981 19.000 -0.006 0.000 1.005 86 A HN 0.619 nan 8.150 nan 0.000 0.631 87 L N 0.056 121.293 121.223 0.023 0.000 2.388 87 L HA 0.782 5.122 4.340 0.000 0.000 0.264 87 L C 0.012 176.913 176.870 0.051 0.000 0.998 87 L CA -0.637 54.237 54.840 0.056 0.000 0.817 87 L CB 2.274 44.395 42.059 0.105 0.000 1.338 87 L HN 0.340 nan 8.230 nan 0.000 0.414 88 A N 2.201 125.029 122.820 0.013 0.000 2.414 88 A HA 0.729 5.049 4.320 0.000 0.000 0.306 88 A C -0.569 176.881 177.584 -0.224 0.000 1.054 88 A CA -0.788 51.205 52.037 -0.073 0.000 0.724 88 A CB 1.497 20.465 19.000 -0.055 0.000 1.267 88 A HN 0.665 nan 8.150 nan 0.000 0.418 89 R N 0.650 120.926 120.500 -0.374 0.000 2.705 89 R HA 0.071 4.411 4.340 0.000 0.000 0.264 89 R C 0.170 176.316 176.300 -0.256 0.000 0.988 89 R CA 0.809 56.602 56.100 -0.512 0.000 1.103 89 R CB 0.026 30.151 30.300 -0.293 0.000 0.950 89 R HN 0.777 nan 8.270 nan 0.000 0.427 90 T N -0.632 113.811 114.554 -0.186 0.000 2.958 90 T HA 0.284 4.634 4.350 0.000 0.000 0.256 90 T C -0.070 174.551 174.700 -0.131 0.000 0.983 90 T CA 0.510 62.551 62.100 -0.097 0.000 0.924 90 T CB 0.626 69.486 68.868 -0.014 0.000 1.136 90 T HN 0.730 nan 8.240 nan 0.000 0.506 91 A N 0.509 123.262 122.820 -0.112 0.000 2.569 91 A HA 0.684 5.004 4.320 0.000 0.000 0.290 91 A C 0.899 178.454 177.584 -0.048 0.000 1.136 91 A CA -0.375 51.571 52.037 -0.152 0.000 0.710 91 A CB 0.759 19.557 19.000 -0.337 0.000 1.303 91 A HN 0.205 nan 8.150 nan 0.000 0.413 92 V N -2.124 117.767 119.914 -0.037 0.000 3.052 92 V HA 0.216 4.336 4.120 0.000 0.000 0.254 92 V C 0.920 177.046 176.094 0.053 0.000 1.100 92 V CA 1.451 63.751 62.300 -0.001 0.000 1.112 92 V CB -0.299 31.517 31.823 -0.012 0.000 0.738 92 V HN 0.751 nan 8.190 nan 0.000 0.469 93 S N 0.536 116.303 115.700 0.112 0.000 2.617 93 S HA 0.349 4.819 4.470 0.000 0.000 0.283 93 S C 0.056 174.806 174.600 0.251 0.000 1.189 93 S CA -0.632 57.675 58.200 0.179 0.000 1.036 93 S CB 0.777 64.121 63.200 0.240 0.000 1.014 93 S HN 0.590 nan 8.310 nan 0.000 0.522 94 E N 0.853 121.142 120.200 0.149 0.000 2.374 94 E HA 0.363 4.713 4.350 0.000 0.000 0.260 94 E C 0.909 177.507 176.600 -0.003 0.000 1.101 94 E CA 0.521 56.982 56.400 0.103 0.000 0.907 94 E CB 0.759 30.485 29.700 0.043 0.000 1.014 94 E HN 1.062 nan 8.360 nan 0.000 0.427 95 G N 1.137 109.898 108.800 -0.065 0.000 2.144 95 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 95 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 95 G C -0.365 174.233 174.900 -0.504 0.000 0.988 95 G CA -0.372 44.551 45.100 -0.295 0.000 0.659 95 G HN 0.292 nan 8.290 nan 0.000 0.522 96 F N 0.246 120.237 119.950 0.068 0.000 2.579 96 F HA 0.680 5.207 4.527 0.000 0.000 0.324 96 F C -1.834 174.053 175.800 0.144 0.000 1.058 96 F CA -2.500 55.545 58.000 0.075 0.000 0.944 96 F CB 1.313 40.346 39.000 0.054 0.000 1.245 96 F HN -0.168 nan 8.300 nan 0.000 0.477 97 P HA 0.093 nan 4.420 nan 0.000 0.270 97 P C -1.229 176.294 177.300 0.372 0.000 1.223 97 P CA 0.041 63.295 63.100 0.256 0.000 0.785 97 P CB 0.311 32.114 31.700 0.171 0.000 0.923 98 H N 0.133 119.236 119.070 0.056 0.000 2.638 98 H HA 0.487 5.043 4.556 0.000 0.000 0.317 98 H C -0.253 175.095 175.328 0.032 0.000 1.006 98 H CA -1.071 54.999 56.048 0.038 0.000 1.222 98 H CB 1.294 31.069 29.762 0.022 0.000 1.419 98 H HN 0.456 nan 8.280 nan 0.000 0.489 99 A N 5.552 128.435 122.820 0.105 0.000 2.440 99 A HA 0.264 4.585 4.320 0.000 0.000 0.251 99 A C -2.277 175.335 177.584 0.046 0.000 1.089 99 A CA -1.289 50.789 52.037 0.068 0.000 0.779 99 A CB 0.007 19.028 19.000 0.035 0.000 1.022 99 A HN 0.431 nan 8.150 nan 0.000 0.492 100 P HA 0.073 nan 4.420 nan 0.000 0.267 100 P C 1.018 178.310 177.300 -0.012 0.000 1.200 100 P CA 0.506 63.604 63.100 -0.003 0.000 0.772 100 P CB 0.699 32.367 31.700 -0.053 0.000 0.855 101 T N -0.913 113.632 114.554 -0.015 0.000 3.039 101 T HA 0.213 4.563 4.350 0.000 0.000 0.250 101 T C 1.125 175.812 174.700 -0.022 0.000 1.052 101 T CA 0.801 62.891 62.100 -0.016 0.000 1.125 101 T CB -0.439 68.422 68.868 -0.011 0.000 0.908 101 T HN 0.404 nan 8.240 nan 0.000 0.473 102 G N 0.741 109.524 108.800 -0.029 0.000 3.410 102 G HA2 0.442 4.402 3.960 0.000 0.000 0.189 102 G HA3 0.442 4.402 3.960 0.000 0.000 0.189 102 G C -1.283 173.582 174.900 -0.059 0.000 1.404 102 G CA -0.218 44.863 45.100 -0.032 0.000 0.898 102 G HN 0.303 nan 8.290 nan 0.000 0.650 103 D N 0.950 121.313 120.400 -0.060 0.000 2.412 103 D HA 0.336 4.976 4.640 0.000 0.000 0.224 103 D C -0.991 175.220 176.300 -0.148 0.000 1.093 103 D CA -2.303 51.636 54.000 -0.102 0.000 0.850 103 D CB 1.788 42.556 40.800 -0.054 0.000 1.046 103 D HN -0.066 nan 8.370 nan 0.000 0.507 104 P HA -0.248 nan 4.420 nan 0.000 0.216 104 P C 1.768 178.919 177.300 -0.247 0.000 1.157 104 P CA 1.169 64.044 63.100 -0.373 0.000 0.880 104 P CB 0.212 31.358 31.700 -0.922 0.000 0.791 105 M N -0.461 118.965 119.600 -0.290 0.000 2.065 105 M HA -0.171 4.309 4.480 0.000 0.000 0.259 105 M C 2.240 178.591 176.300 0.084 0.000 1.069 105 M CA 1.925 57.148 55.300 -0.130 0.000 1.110 105 M CB -1.387 31.101 32.600 -0.187 0.000 1.328 105 M HN -0.062 nan 8.290 nan 0.000 0.405 106 K N 0.178 120.629 120.400 0.086 0.000 2.228 106 K HA -0.076 4.244 4.320 0.000 0.000 0.202 106 K C 1.361 178.043 176.600 0.137 0.000 1.051 106 K CA 0.878 57.252 56.287 0.144 0.000 0.960 106 K CB 0.080 32.634 32.500 0.088 0.000 0.743 106 K HN 0.225 nan 8.250 nan 0.000 0.458 107 D N -0.516 119.935 120.400 0.085 0.000 2.277 107 D HA 0.027 4.667 4.640 0.000 0.000 0.208 107 D C 0.478 176.867 176.300 0.148 0.000 0.962 107 D CA 1.162 55.216 54.000 0.090 0.000 0.865 107 D CB 0.268 41.079 40.800 0.018 0.000 0.939 107 D HN 0.349 nan 8.370 nan 0.000 0.510 108 G N 1.157 110.068 108.800 0.185 0.000 2.341 108 G HA2 -0.151 3.809 3.960 0.000 0.000 0.278 108 G HA3 -0.151 3.809 3.960 0.000 0.000 0.278 108 G C 0.211 175.121 174.900 0.016 0.000 1.111 108 G CA 0.433 45.672 45.100 0.232 0.000 0.982 108 G HN 0.430 nan 8.290 nan 0.000 0.502 109 V N -2.796 117.137 119.914 0.032 0.000 3.102 109 V HA 1.025 5.145 4.120 0.000 0.000 0.312 109 V C 1.349 177.498 176.094 0.091 0.000 1.135 109 V CA 0.272 62.577 62.300 0.008 0.000 1.022 109 V CB 1.464 33.281 31.823 -0.009 0.000 1.056 109 V HN 2.381 nan 8.190 nan 0.000 0.436 110 G N 1.895 110.741 108.800 0.077 0.000 2.552 110 G HA2 -0.174 3.786 3.960 0.000 0.000 0.265 110 G HA3 -0.174 3.786 3.960 0.000 0.000 0.265 110 G C -1.225 173.733 174.900 0.095 0.000 1.234 110 G CA 0.230 45.402 45.100 0.119 0.000 0.944 110 G HN 1.043 nan 8.290 nan 0.000 0.568 111 P HA 0.157 nan 4.420 nan 0.000 0.236 111 P C 0.935 178.282 177.300 0.078 0.000 1.172 111 P CA 1.889 65.004 63.100 0.024 0.000 0.759 111 P CB -0.145 31.507 31.700 -0.079 0.000 0.843 112 A N -0.918 121.996 122.820 0.156 0.000 2.390 112 A HA 0.255 4.575 4.320 0.000 0.000 0.232 112 A C 1.002 178.697 177.584 0.185 0.000 1.233 112 A CA -0.047 52.085 52.037 0.158 0.000 0.907 112 A CB -0.278 18.821 19.000 0.164 0.000 0.967 112 A HN 0.088 nan 8.150 nan 0.000 0.512 113 S N 1.635 117.404 115.700 0.115 0.000 2.568 113 S HA 0.333 4.803 4.470 0.000 0.000 0.282 113 S C -0.138 174.548 174.600 0.144 0.000 1.338 113 S CA -0.009 58.217 58.200 0.043 0.000 1.045 113 S CB 0.139 63.317 63.200 -0.038 0.000 0.873 113 S HN 0.654 nan 8.310 nan 0.000 0.516 114 W N -0.055 121.260 121.300 0.025 0.000 2.992 114 W HA 0.766 5.426 4.660 0.000 0.000 0.342 114 W C -1.939 174.586 176.519 0.010 0.000 1.176 114 W CA -1.116 56.240 57.345 0.020 0.000 1.118 114 W CB 0.392 29.866 29.460 0.023 0.000 1.457 114 W HN 0.293 nan 8.180 nan 0.000 0.573 115 V N 1.675 121.778 119.914 0.315 0.000 2.680 115 V HA 0.485 4.605 4.120 0.000 0.000 0.309 115 V C 0.536 176.836 176.094 0.343 0.000 1.052 115 V CA -0.876 61.497 62.300 0.121 0.000 0.908 115 V CB 1.370 33.235 31.823 0.070 0.000 1.001 115 V HN 0.736 nan 8.190 nan 0.000 0.431 116 A N 5.061 127.995 122.820 0.190 0.000 3.076 116 A HA 0.208 4.528 4.320 0.000 0.000 0.269 116 A C 0.815 178.504 177.584 0.175 0.000 1.916 116 A CA 0.047 52.257 52.037 0.288 0.000 1.492 116 A CB -0.824 18.268 19.000 0.155 0.000 1.000 116 A HN 0.788 nan 8.150 nan 0.000 0.615 117 R N 0.201 120.805 120.500 0.173 0.000 2.649 117 R HA 0.248 4.588 4.340 0.000 0.000 0.270 117 R C 0.656 177.001 176.300 0.074 0.000 1.105 117 R CA -0.755 55.405 56.100 0.099 0.000 1.193 117 R CB 0.595 30.947 30.300 0.086 0.000 1.120 117 R HN 0.660 nan 8.270 nan 0.000 0.561 118 R N 1.383 121.913 120.500 0.051 0.000 2.502 118 R HA -0.120 4.220 4.340 0.000 0.000 0.292 118 R C -0.315 176.002 176.300 0.029 0.000 0.998 118 R CA 0.182 56.305 56.100 0.039 0.000 1.056 118 R CB 0.279 30.599 30.300 0.034 0.000 0.939 118 R HN 0.465 nan 8.270 nan 0.000 0.411 119 D N 5.726 126.139 120.400 0.021 0.000 2.885 119 D HA 0.149 4.789 4.640 0.000 0.000 0.234 119 D C -0.734 175.567 176.300 0.002 0.000 1.129 119 D CA 0.255 54.257 54.000 0.002 0.000 0.991 119 D CB -0.326 40.472 40.800 -0.004 0.000 1.137 119 D HN 0.381 nan 8.370 nan 0.000 0.459 120 L N 1.067 122.295 121.223 0.008 0.000 2.469 120 L HA 0.456 4.797 4.340 0.000 0.000 0.256 120 L C -2.373 174.506 176.870 0.016 0.000 1.006 120 L CA -1.989 52.858 54.840 0.011 0.000 0.832 120 L CB 3.130 45.200 42.059 0.018 0.000 1.421 120 L HN -0.086 nan 8.230 nan 0.000 0.410 121 P HA 0.072 nan 4.420 nan 0.000 0.274 121 P C -1.176 176.142 177.300 0.031 0.000 1.237 121 P CA -0.318 62.801 63.100 0.032 0.000 0.793 121 P CB 0.921 32.643 31.700 0.037 0.000 0.977 122 E N 1.040 121.266 120.200 0.044 0.000 2.289 122 E HA 0.254 4.605 4.350 0.000 0.000 0.278 122 E C -0.797 175.817 176.600 0.023 0.000 1.032 122 E CA -0.550 55.873 56.400 0.039 0.000 0.854 122 E CB 0.233 29.962 29.700 0.049 0.000 1.046 122 E HN 0.205 nan 8.360 nan 0.000 0.409 123 L N 4.035 125.257 121.223 -0.002 0.000 2.352 123 L HA 0.287 4.627 4.340 0.000 0.000 0.269 123 L C 0.169 177.025 176.870 -0.025 0.000 1.034 123 L CA -0.252 54.544 54.840 -0.073 0.000 0.806 123 L CB 1.292 43.173 42.059 -0.296 0.000 1.244 123 L HN 0.688 nan 8.230 nan 0.000 0.447 124 D N -0.280 120.095 120.400 -0.043 0.000 2.530 124 D HA 0.341 4.981 4.640 0.000 0.000 0.282 124 D C 1.191 177.486 176.300 -0.008 0.000 1.204 124 D CA -0.043 53.943 54.000 -0.023 0.000 1.093 124 D CB -0.120 40.654 40.800 -0.043 0.000 1.154 124 D HN 0.487 nan 8.370 nan 0.000 0.593 125 G N -1.516 107.202 108.800 -0.136 0.000 2.421 125 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 125 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 125 G C 1.158 175.994 174.900 -0.106 0.000 1.171 125 G CA 0.653 45.664 45.100 -0.148 0.000 0.775 125 G HN 0.545 nan 8.290 nan 0.000 0.543 126 H N 0.595 119.626 119.070 -0.064 0.000 2.563 126 H HA 0.134 4.690 4.556 0.000 0.000 0.272 126 H C 2.268 177.470 175.328 -0.210 0.000 1.005 126 H CA 0.630 56.559 56.048 -0.198 0.000 1.171 126 H CB -0.151 29.329 29.762 -0.470 0.000 1.351 126 H HN 0.497 nan 8.280 nan 0.000 0.602 127 G N 0.292 109.027 108.800 -0.109 0.000 2.175 127 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 127 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 127 G C 0.055 174.932 174.900 -0.038 0.000 0.982 127 G CA 0.089 45.036 45.100 -0.255 0.000 0.641 127 G HN 0.569 nan 8.290 nan 0.000 0.527 128 H N 0.330 119.363 119.070 -0.062 0.000 2.509 128 H HA 0.362 4.919 4.556 0.000 0.000 0.359 128 H C 0.371 175.666 175.328 -0.055 0.000 1.253 128 H CA -0.860 55.167 56.048 -0.034 0.000 1.373 128 H CB 0.490 30.267 29.762 0.026 0.000 1.555 128 H HN 0.098 nan 8.280 nan 0.000 0.586 129 N N 1.589 120.344 118.700 0.092 0.000 2.492 129 N HA -0.069 4.671 4.740 0.000 0.000 0.262 129 N C 1.008 176.549 175.510 0.052 0.000 1.202 129 N CA 0.258 53.332 53.050 0.041 0.000 0.926 129 N CB 1.284 39.781 38.487 0.017 0.000 1.078 129 N HN 0.601 nan 8.380 nan 0.000 0.454 130 K N 2.128 122.556 120.400 0.046 0.000 2.103 130 K HA 0.087 4.407 4.320 0.000 0.000 0.204 130 K C 0.145 176.774 176.600 0.048 0.000 1.052 130 K CA 0.847 57.162 56.287 0.047 0.000 0.945 130 K CB 0.228 32.756 32.500 0.047 0.000 0.722 130 K HN 0.518 nan 8.250 nan 0.000 0.443 131 I N 2.199 122.819 120.570 0.084 0.000 2.362 131 I HA 0.229 4.399 4.170 0.000 0.000 0.289 131 I C -0.886 175.271 176.117 0.067 0.000 0.994 131 I CA -0.688 60.693 61.300 0.135 0.000 1.158 131 I CB 1.781 39.964 38.000 0.305 0.000 1.315 131 I HN -0.047 nan 8.210 nan 0.000 0.451 132 K N 6.567 126.912 120.400 -0.093 0.000 2.426 132 K HA 0.515 4.835 4.320 0.000 0.000 0.251 132 K C -2.772 173.495 176.600 -0.555 0.000 0.941 132 K CA -1.916 54.177 56.287 -0.323 0.000 0.808 132 K CB 2.205 34.537 32.500 -0.280 0.000 1.265 132 K HN 0.146 nan 8.250 nan 0.000 0.432 133 P HA 0.063 nan 4.420 nan 0.000 0.271 133 P C 0.437 177.446 177.300 -0.485 0.000 1.226 133 P CA 0.017 62.501 63.100 -1.027 0.000 0.765 133 P CB 0.545 31.579 31.700 -1.110 0.000 0.835 134 M N 3.497 122.905 119.600 -0.319 0.000 2.255 134 M HA -0.228 4.252 4.480 0.000 0.000 0.259 134 M C 0.698 176.933 176.300 -0.108 0.000 1.071 134 M CA 1.756 56.951 55.300 -0.174 0.000 1.074 134 M CB 0.019 32.584 32.600 -0.059 0.000 1.384 134 M HN 0.098 nan 8.290 nan 0.000 0.415 135 K N 0.013 120.336 120.400 -0.128 0.000 2.665 135 K HA 0.206 4.527 4.320 0.000 0.000 0.214 135 K C 0.479 177.018 176.600 -0.101 0.000 1.032 135 K CA 0.638 56.878 56.287 -0.078 0.000 1.198 135 K CB -0.158 32.306 32.500 -0.062 0.000 0.941 135 K HN 0.449 nan 8.250 nan 0.000 0.491 136 A N -0.778 121.961 122.820 -0.134 0.000 2.680 136 A HA 0.366 4.686 4.320 0.000 0.000 0.183 136 A C 0.724 178.240 177.584 -0.113 0.000 1.506 136 A CA 0.157 52.114 52.037 -0.134 0.000 1.119 136 A CB 0.171 19.050 19.000 -0.203 0.000 1.424 136 A HN 0.199 nan 8.150 nan 0.000 0.540 137 A N 0.452 123.197 122.820 -0.124 0.000 2.475 137 A HA 0.498 4.818 4.320 0.000 0.000 0.239 137 A C 0.934 178.585 177.584 0.112 0.000 1.087 137 A CA 0.491 52.469 52.037 -0.098 0.000 0.779 137 A CB -0.033 18.824 19.000 -0.237 0.000 1.036 137 A HN 1.585 nan 8.150 nan 0.000 0.506 138 A N 0.735 123.706 122.820 0.253 0.000 3.135 138 A HA 0.510 4.830 4.320 0.000 0.000 0.253 138 A C 1.213 178.949 177.584 0.254 0.000 1.638 138 A CA 0.494 52.669 52.037 0.231 0.000 1.295 138 A CB -1.499 17.621 19.000 0.200 0.000 1.106 138 A HN 2.684 nan 8.150 nan 0.000 0.648 139 G N -0.705 108.245 108.800 0.250 0.000 2.167 139 G HA2 -0.176 3.784 3.960 0.000 0.000 0.194 139 G HA3 -0.176 3.784 3.960 0.000 0.000 0.194 139 G C -0.379 174.607 174.900 0.143 0.000 1.027 139 G CA -0.562 44.623 45.100 0.141 0.000 0.717 139 G HN 0.351 nan 8.290 nan 0.000 0.501 140 F N 3.200 123.201 119.950 0.084 0.000 2.404 140 F HA 0.489 5.016 4.527 0.000 0.000 0.358 140 F C 1.186 177.061 175.800 0.125 0.000 1.120 140 F CA -1.019 57.043 58.000 0.102 0.000 1.144 140 F CB 0.683 39.700 39.000 0.028 0.000 1.133 140 F HN 0.384 nan 8.300 nan 0.000 0.495 141 H N 1.410 120.532 119.070 0.086 0.000 2.502 141 H HA 0.501 5.057 4.556 0.000 0.000 0.338 141 H C -0.765 174.607 175.328 0.072 0.000 1.155 141 H CA -1.368 54.718 56.048 0.062 0.000 1.237 141 H CB 0.935 30.706 29.762 0.016 0.000 1.534 141 H HN 0.266 nan 8.280 nan 0.000 0.523 142 V N 3.443 123.383 119.914 0.044 0.000 2.287 142 V HA 0.029 4.149 4.120 0.000 0.000 0.246 142 V C 0.999 177.079 176.094 -0.023 0.000 1.165 142 V CA 0.492 62.786 62.300 -0.010 0.000 1.088 142 V CB -0.382 31.463 31.823 0.038 0.000 1.242 142 V HN 0.893 nan 8.190 nan 0.000 0.497 143 S N 2.042 117.666 115.700 -0.128 0.000 2.629 143 S HA 0.251 4.721 4.470 0.000 0.000 0.236 143 S C 1.514 176.089 174.600 -0.042 0.000 1.010 143 S CA 0.343 58.512 58.200 -0.051 0.000 0.981 143 S CB 0.713 63.886 63.200 -0.044 0.000 0.919 143 S HN 0.692 nan 8.310 nan 0.000 0.514 144 A N 1.163 123.956 122.820 -0.045 0.000 2.248 144 A HA 0.569 4.889 4.320 0.000 0.000 0.210 144 A C 1.634 179.217 177.584 -0.001 0.000 1.174 144 A CA 0.908 52.933 52.037 -0.020 0.000 0.750 144 A CB -0.941 18.053 19.000 -0.010 0.000 0.780 144 A HN 1.351 nan 8.150 nan 0.000 0.478 145 G N -0.063 108.740 108.800 0.006 0.000 2.130 145 G HA2 -0.107 3.853 3.960 0.000 0.000 0.222 145 G HA3 -0.107 3.853 3.960 0.000 0.000 0.222 145 G C -0.205 174.707 174.900 0.019 0.000 1.694 145 G CA -0.181 44.927 45.100 0.014 0.000 1.432 145 G HN 0.827 nan 8.290 nan 0.000 0.476 146 K N 1.901 122.314 120.400 0.021 0.000 2.201 146 K HA 0.482 4.802 4.320 0.000 0.000 0.278 146 K C -0.845 175.773 176.600 0.030 0.000 1.027 146 K CA -0.792 55.511 56.287 0.025 0.000 0.909 146 K CB 1.691 34.207 32.500 0.026 0.000 1.062 146 K HN 0.434 nan 8.250 nan 0.000 0.465 147 N N 4.700 123.419 118.700 0.033 0.000 2.426 147 N HA 0.132 4.872 4.740 0.000 0.000 0.257 147 N C -1.638 173.897 175.510 0.042 0.000 1.002 147 N CA -1.550 51.523 53.050 0.038 0.000 0.942 147 N CB 1.243 39.753 38.487 0.039 0.000 1.112 147 N HN 0.432 nan 8.380 nan 0.000 0.499 148 P HA 0.097 nan 4.420 nan 0.000 0.235 148 P C 0.496 177.829 177.300 0.055 0.000 1.177 148 P CA 0.256 63.388 63.100 0.053 0.000 0.785 148 P CB 0.500 32.237 31.700 0.062 0.000 0.885 149 I N 0.972 121.575 120.570 0.056 0.000 2.792 149 I HA 0.072 4.242 4.170 0.000 0.000 0.284 149 I C 1.554 177.698 176.117 0.044 0.000 1.166 149 I CA 1.328 62.660 61.300 0.054 0.000 1.375 149 I CB -0.754 37.278 38.000 0.052 0.000 1.421 149 I HN 0.201 nan 8.210 nan 0.000 0.544 150 G N 5.139 113.965 108.800 0.043 0.000 2.284 150 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 150 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 150 G C 0.152 175.070 174.900 0.031 0.000 0.998 150 G CA -0.691 44.429 45.100 0.033 0.000 0.651 150 G HN 0.419 nan 8.290 nan 0.000 0.489 151 L N 2.848 124.092 121.223 0.036 0.000 2.453 151 L HA 0.442 4.782 4.340 0.000 0.000 0.261 151 L C -1.593 175.296 176.870 0.032 0.000 1.179 151 L CA -1.860 53.001 54.840 0.034 0.000 0.813 151 L CB 0.718 42.802 42.059 0.041 0.000 1.110 151 L HN 0.037 nan 8.230 nan 0.000 0.466 152 P HA 0.184 nan 4.420 nan 0.000 0.288 152 P C -1.065 176.247 177.300 0.019 0.000 1.267 152 P CA -0.319 62.788 63.100 0.011 0.000 0.815 152 P CB 1.751 33.453 31.700 0.003 0.000 0.989 153 V N 4.642 124.554 119.914 -0.003 0.000 2.398 153 V HA 0.444 4.564 4.120 0.000 0.000 0.286 153 V C 0.842 176.890 176.094 -0.077 0.000 1.026 153 V CA -0.488 61.818 62.300 0.011 0.000 0.868 153 V CB 1.014 32.877 31.823 0.066 0.000 0.982 153 V HN 0.656 nan 8.190 nan 0.000 0.443 154 R N 3.300 123.793 120.500 -0.011 0.000 2.873 154 R HA 0.902 5.242 4.340 0.000 0.000 0.264 154 R C 0.094 176.378 176.300 -0.026 0.000 1.026 154 R CA -0.580 55.493 56.100 -0.046 0.000 1.002 154 R CB 1.952 32.287 30.300 0.057 0.000 1.174 154 R HN 0.679 nan 8.270 nan 0.000 0.488 155 G N -0.629 108.155 108.800 -0.026 0.000 2.642 155 G HA2 0.272 4.232 3.960 0.000 0.000 0.291 155 G HA3 0.272 4.232 3.960 0.000 0.000 0.291 155 G C 0.693 175.598 174.900 0.009 0.000 1.345 155 G CA -0.509 44.620 45.100 0.047 0.000 1.043 155 G HN 0.946 nan 8.290 nan 0.000 0.528 156 C N -0.719 118.596 119.300 0.026 0.000 2.449 156 C HA 0.054 4.515 4.460 0.000 0.000 0.283 156 C C 1.694 176.749 174.990 0.108 0.000 1.453 156 C CA 0.850 59.921 59.018 0.087 0.000 1.779 156 C CB -0.951 26.825 27.740 0.060 0.000 1.779 156 C HN 0.675 nan 8.230 nan 0.000 0.546 157 D N 0.740 121.191 120.400 0.086 0.000 2.340 157 D HA 0.001 4.641 4.640 0.000 0.000 0.220 157 D C 1.131 177.470 176.300 0.066 0.000 1.039 157 D CA 0.228 54.268 54.000 0.067 0.000 0.866 157 D CB -0.439 40.393 40.800 0.053 0.000 0.913 157 D HN 0.668 nan 8.370 nan 0.000 0.523 158 L N -0.502 120.778 121.223 0.095 0.000 3.938 158 L HA -0.155 4.186 4.340 0.000 0.000 0.405 158 L C -0.570 176.326 176.870 0.044 0.000 1.202 158 L CA 0.598 55.492 54.840 0.091 0.000 0.920 158 L CB -1.395 40.704 42.059 0.066 0.000 2.054 158 L HN 0.080 nan 8.230 nan 0.000 0.815 159 E N 0.409 120.620 120.200 0.018 0.000 2.238 159 E HA 0.580 4.930 4.350 0.000 0.000 0.267 159 E C -0.005 176.550 176.600 -0.075 0.000 0.887 159 E CA -0.792 55.594 56.400 -0.023 0.000 0.769 159 E CB 2.363 32.046 29.700 -0.028 0.000 1.187 159 E HN 0.153 nan 8.360 nan 0.000 0.416 160 I N 1.567 122.088 120.570 -0.082 0.000 2.496 160 I HA 0.097 4.267 4.170 0.000 0.000 0.285 160 I C 1.018 177.005 176.117 -0.217 0.000 1.080 160 I CA 0.203 61.425 61.300 -0.129 0.000 1.404 160 I CB 0.984 38.939 38.000 -0.076 0.000 1.403 160 I HN 0.565 nan 8.210 nan 0.000 0.539 161 A N 4.604 127.196 122.820 -0.380 0.000 2.469 161 A HA 0.674 4.994 4.320 0.000 0.000 0.245 161 A C 0.689 178.077 177.584 -0.326 0.000 1.221 161 A CA 0.420 52.151 52.037 -0.509 0.000 0.946 161 A CB 0.299 18.531 19.000 -1.281 0.000 1.049 161 A HN 0.939 nan 8.150 nan 0.000 0.529 162 G N -0.167 108.508 108.800 -0.209 0.000 2.345 162 G HA2 0.417 4.377 3.960 0.000 0.000 0.285 162 G HA3 0.417 4.377 3.960 0.000 0.000 0.285 162 G C -1.437 173.439 174.900 -0.041 0.000 1.297 162 G CA -0.197 44.849 45.100 -0.089 0.000 0.875 162 G HN 0.735 nan 8.290 nan 0.000 0.506 163 K N -1.267 119.134 120.400 0.002 0.000 2.482 163 K HA 0.772 5.092 4.320 0.000 0.000 0.257 163 K C -0.916 175.713 176.600 0.048 0.000 0.969 163 K CA -0.981 55.319 56.287 0.022 0.000 0.842 163 K CB 2.417 34.927 32.500 0.017 0.000 1.359 163 K HN 0.469 nan 8.250 nan 0.000 0.441 164 V N 2.715 122.663 119.914 0.057 0.000 2.479 164 V HA -0.017 4.103 4.120 0.000 0.000 0.281 164 V C 0.841 176.977 176.094 0.070 0.000 1.031 164 V CA -0.160 62.185 62.300 0.074 0.000 1.038 164 V CB 0.985 32.854 31.823 0.077 0.000 0.981 164 V HN 0.738 nan 8.190 nan 0.000 0.478 165 V N 3.371 123.335 119.914 0.083 0.000 2.922 165 V HA 0.193 4.313 4.120 0.000 0.000 0.242 165 V C 0.446 176.595 176.094 0.091 0.000 1.094 165 V CA 1.108 63.455 62.300 0.078 0.000 1.106 165 V CB 0.490 32.361 31.823 0.080 0.000 0.799 165 V HN 1.002 nan 8.190 nan 0.000 0.474 166 D N -2.328 118.153 120.400 0.134 0.000 2.665 166 D HA 0.488 5.128 4.640 0.000 0.000 0.287 166 D C -1.508 174.919 176.300 0.212 0.000 1.266 166 D CA -0.411 53.675 54.000 0.143 0.000 0.830 166 D CB 1.807 42.687 40.800 0.134 0.000 1.356 166 D HN -0.009 nan 8.370 nan 0.000 0.437 167 I N 1.199 121.879 120.570 0.182 0.000 2.447 167 I HA 0.358 4.528 4.170 0.000 0.000 0.287 167 I C -0.974 175.287 176.117 0.240 0.000 1.023 167 I CA -0.754 60.680 61.300 0.223 0.000 1.083 167 I CB 1.574 39.647 38.000 0.120 0.000 1.245 167 I HN 0.261 nan 8.210 nan 0.000 0.434 168 W N 6.417 127.756 121.300 0.065 0.000 2.308 168 W HA 0.498 5.159 4.660 0.000 0.000 0.311 168 W C -0.340 176.194 176.519 0.025 0.000 1.088 168 W CA -0.506 56.878 57.345 0.065 0.000 1.309 168 W CB 0.964 30.534 29.460 0.183 0.000 1.229 168 W HN 0.049 nan 8.180 nan 0.000 0.427 169 V N 2.967 122.912 119.914 0.052 0.000 2.617 169 V HA 0.124 4.244 4.120 0.000 0.000 0.298 169 V C -0.215 175.843 176.094 -0.059 0.000 1.048 169 V CA -0.821 61.455 62.300 -0.040 0.000 0.964 169 V CB 1.798 33.498 31.823 -0.204 0.000 1.004 169 V HN 0.309 nan 8.190 nan 0.000 0.466 170 D N 3.142 123.533 120.400 -0.016 0.000 2.468 170 D HA 0.255 4.896 4.640 0.000 0.000 0.218 170 D C 1.193 177.494 176.300 0.001 0.000 1.155 170 D CA -0.350 53.653 54.000 0.005 0.000 0.924 170 D CB 0.330 41.142 40.800 0.020 0.000 1.029 170 D HN 0.292 nan 8.370 nan 0.000 0.515 171 I N 5.634 126.167 120.570 -0.061 0.000 2.094 171 I HA -0.265 3.905 4.170 0.000 0.000 0.236 171 I C -0.437 175.781 176.117 0.169 0.000 1.016 171 I CA 1.539 62.853 61.300 0.024 0.000 1.294 171 I CB -2.362 35.650 38.000 0.019 0.000 1.006 171 I HN 0.478 nan 8.210 nan 0.000 0.397 172 P HA -0.204 nan 4.420 nan 0.000 0.210 172 P C 1.486 178.837 177.300 0.085 0.000 1.185 172 P CA 1.836 64.988 63.100 0.087 0.000 0.924 172 P CB -0.148 31.575 31.700 0.039 0.000 0.786 173 E N -1.063 119.174 120.200 0.063 0.000 2.333 173 E HA -0.123 4.227 4.350 0.000 0.000 0.198 173 E C 0.650 177.297 176.600 0.078 0.000 1.007 173 E CA 0.344 56.776 56.400 0.053 0.000 0.845 173 E CB -0.598 29.120 29.700 0.030 0.000 0.766 173 E HN 0.285 nan 8.360 nan 0.000 0.507 174 Q N -0.254 119.622 119.800 0.127 0.000 2.455 174 Q HA -0.220 4.120 4.340 0.000 0.000 0.343 174 Q C -1.204 174.876 176.000 0.134 0.000 1.458 174 Q CA 0.675 56.600 55.803 0.204 0.000 0.923 174 Q CB -1.204 27.651 28.738 0.195 0.000 1.149 174 Q HN 0.362 nan 8.270 nan 0.000 0.357 175 M N -1.441 118.215 119.600 0.094 0.000 2.643 175 M HA 0.819 5.299 4.480 0.000 0.000 0.276 175 M C -1.295 175.023 176.300 0.029 0.000 1.200 175 M CA -0.465 54.866 55.300 0.051 0.000 0.863 175 M CB 1.380 33.992 32.600 0.020 0.000 1.711 175 M HN 0.129 nan 8.290 nan 0.000 0.492 176 A N 1.392 124.224 122.820 0.021 0.000 2.409 176 A HA 0.608 4.929 4.320 0.000 0.000 0.262 176 A C 0.288 177.844 177.584 -0.047 0.000 1.113 176 A CA -0.514 51.534 52.037 0.019 0.000 0.790 176 A CB 0.329 19.352 19.000 0.038 0.000 1.046 176 A HN 0.975 nan 8.150 nan 0.000 0.496 177 R N 0.499 120.949 120.500 -0.083 0.000 2.369 177 R HA 0.267 4.607 4.340 0.000 0.000 0.210 177 R C -1.125 174.754 176.300 -0.701 0.000 0.881 177 R CA 0.506 56.376 56.100 -0.384 0.000 1.031 177 R CB 0.516 30.554 30.300 -0.437 0.000 1.184 177 R HN 0.663 nan 8.270 nan 0.000 0.581 178 F N 0.146 120.130 119.950 0.056 0.000 2.591 178 F HA 0.425 4.953 4.527 0.000 0.000 0.309 178 F C -0.656 175.169 175.800 0.042 0.000 1.098 178 F CA -0.802 57.186 58.000 -0.020 0.000 0.937 178 F CB 1.620 40.500 39.000 -0.200 0.000 1.250 178 F HN -0.293 nan 8.300 nan 0.000 0.447 179 L N 2.241 123.590 121.223 0.211 0.000 2.298 179 L HA 0.412 4.752 4.340 0.000 0.000 0.284 179 L C -0.264 176.675 176.870 0.114 0.000 1.013 179 L CA -0.548 54.391 54.840 0.164 0.000 0.824 179 L CB 1.764 43.894 42.059 0.119 0.000 1.221 179 L HN 0.664 nan 8.230 nan 0.000 0.418 180 E N 3.197 123.492 120.200 0.158 0.000 2.229 180 E HA 0.320 4.670 4.350 0.000 0.000 0.283 180 E C -1.359 175.303 176.600 0.102 0.000 1.030 180 E CA -0.366 56.096 56.400 0.104 0.000 0.836 180 E CB 1.858 31.721 29.700 0.271 0.000 1.068 180 E HN 0.318 nan 8.360 nan 0.000 0.401 181 V N 4.727 124.685 119.914 0.073 0.000 2.487 181 V HA 0.247 4.367 4.120 0.000 0.000 0.298 181 V C -0.823 175.313 176.094 0.070 0.000 1.028 181 V CA -0.660 61.695 62.300 0.090 0.000 0.860 181 V CB 1.735 33.644 31.823 0.144 0.000 0.991 181 V HN 0.854 nan 8.190 nan 0.000 0.427 182 E N 6.379 126.612 120.200 0.056 0.000 2.180 182 E HA 0.376 4.726 4.350 0.000 0.000 0.283 182 E C -0.480 176.135 176.600 0.026 0.000 1.061 182 E CA -0.454 55.969 56.400 0.037 0.000 0.861 182 E CB 0.807 30.525 29.700 0.030 0.000 1.056 182 E HN 0.724 nan 8.360 nan 0.000 0.407 183 L N 4.119 125.357 121.223 0.026 0.000 2.475 183 L HA 0.108 4.448 4.340 0.000 0.000 0.250 183 L C 1.891 178.759 176.870 -0.004 0.000 1.224 183 L CA -0.123 54.725 54.840 0.013 0.000 0.821 183 L CB 0.203 42.279 42.059 0.027 0.000 1.141 183 L HN 0.649 nan 8.230 nan 0.000 0.494 184 K N 0.711 121.101 120.400 -0.016 0.000 2.057 184 K HA -0.199 4.121 4.320 0.000 0.000 0.207 184 K C 1.267 177.862 176.600 -0.008 0.000 1.049 184 K CA 2.037 58.314 56.287 -0.016 0.000 0.931 184 K CB -0.115 32.372 32.500 -0.022 0.000 0.714 184 K HN 0.830 nan 8.250 nan 0.000 0.440 185 D N -1.443 118.954 120.400 -0.005 0.000 2.390 185 D HA -0.008 4.632 4.640 0.000 0.000 0.235 185 D C 1.052 177.351 176.300 -0.003 0.000 1.040 185 D CA 0.906 54.904 54.000 -0.004 0.000 0.923 185 D CB 0.063 40.860 40.800 -0.004 0.000 0.886 185 D HN 0.464 nan 8.370 nan 0.000 0.532 186 G N -0.222 108.578 108.800 -0.001 0.000 2.284 186 G HA2 -0.334 3.626 3.960 0.000 0.000 0.247 186 G HA3 -0.334 3.626 3.960 0.000 0.000 0.247 186 G C 0.567 175.470 174.900 0.004 0.000 1.012 186 G CA 0.407 45.508 45.100 0.002 0.000 0.618 186 G HN 0.932 nan 8.290 nan 0.000 0.521 187 S N -0.225 115.475 115.700 0.000 0.000 2.593 187 S HA 0.636 5.106 4.470 0.000 0.000 0.269 187 S C 0.110 174.711 174.600 0.002 0.000 1.334 187 S CA 0.890 59.088 58.200 -0.003 0.000 1.015 187 S CB 2.070 65.261 63.200 -0.014 0.000 0.912 187 S HN 1.147 nan 8.310 nan 0.000 0.541 188 T N 0.979 115.531 114.554 -0.002 0.000 2.912 188 T HA 0.642 4.992 4.350 0.000 0.000 0.288 188 T C -0.952 173.723 174.700 -0.041 0.000 1.030 188 T CA -0.888 61.213 62.100 0.001 0.000 1.020 188 T CB 0.619 69.504 68.868 0.028 0.000 1.056 188 T HN 0.670 nan 8.240 nan 0.000 0.480 189 R N 2.558 123.031 120.500 -0.045 0.000 2.837 189 R HA 0.560 4.900 4.340 0.000 0.000 0.271 189 R C -1.031 175.172 176.300 -0.163 0.000 0.993 189 R CA -0.820 55.210 56.100 -0.117 0.000 0.931 189 R CB 1.554 31.808 30.300 -0.078 0.000 1.206 189 R HN 0.584 nan 8.270 nan 0.000 0.474 190 L N 2.433 123.478 121.223 -0.295 0.000 2.317 190 L HA 0.485 4.825 4.340 0.000 0.000 0.281 190 L C -0.520 176.241 176.870 -0.181 0.000 1.024 190 L CA -0.902 53.715 54.840 -0.371 0.000 0.810 190 L CB 1.148 42.709 42.059 -0.830 0.000 1.240 190 L HN 0.129 nan 8.230 nan 0.000 0.427 191 L N 4.282 125.500 121.223 -0.009 0.000 2.341 191 L HA 0.496 4.836 4.340 0.000 0.000 0.278 191 L C -2.348 174.641 176.870 0.198 0.000 1.005 191 L CA -1.827 53.050 54.840 0.062 0.000 0.818 191 L CB 1.948 44.024 42.059 0.028 0.000 1.259 191 L HN 0.227 nan 8.230 nan 0.000 0.418 192 P HA 0.151 nan 4.420 nan 0.000 0.271 192 P C 0.999 178.272 177.300 -0.044 0.000 1.226 192 P CA -0.277 62.833 63.100 0.015 0.000 0.765 192 P CB 0.594 32.304 31.700 0.016 0.000 0.835 193 M N 2.312 121.844 119.600 -0.113 0.000 2.144 193 M HA -0.209 4.271 4.480 0.000 0.000 0.260 193 M C 1.331 177.605 176.300 -0.044 0.000 1.067 193 M CA 2.135 57.398 55.300 -0.061 0.000 1.095 193 M CB -1.223 31.327 32.600 -0.083 0.000 1.365 193 M HN 0.429 nan 8.290 nan 0.000 0.406 194 Q N -1.035 118.727 119.800 -0.064 0.000 2.436 194 Q HA 0.036 4.376 4.340 0.000 0.000 0.209 194 Q C 1.348 177.335 176.000 -0.022 0.000 0.965 194 Q CA 0.819 56.598 55.803 -0.040 0.000 0.910 194 Q CB -0.064 28.644 28.738 -0.049 0.000 0.980 194 Q HN 0.396 nan 8.270 nan 0.000 0.491 195 M N -0.371 119.217 119.600 -0.020 0.000 2.356 195 M HA 0.228 4.708 4.480 0.000 0.000 0.262 195 M C -0.067 176.230 176.300 -0.005 0.000 1.097 195 M CA -0.039 55.252 55.300 -0.015 0.000 0.991 195 M CB 0.158 32.745 32.600 -0.023 0.000 1.450 195 M HN -0.041 nan 8.290 nan 0.000 0.495 196 V N -1.496 118.425 119.914 0.012 0.000 2.876 196 V HA 0.640 4.760 4.120 0.000 0.000 0.312 196 V C -0.746 175.379 176.094 0.051 0.000 1.085 196 V CA -1.038 61.283 62.300 0.034 0.000 0.945 196 V CB 2.909 34.761 31.823 0.048 0.000 1.017 196 V HN 0.246 nan 8.190 nan 0.000 0.428 197 K N 3.148 123.598 120.400 0.083 0.000 2.339 197 K HA 0.651 4.971 4.320 0.000 0.000 0.264 197 K C -1.309 175.345 176.600 0.091 0.000 0.986 197 K CA -0.640 55.700 56.287 0.088 0.000 0.866 197 K CB 1.871 34.440 32.500 0.116 0.000 1.103 197 K HN 0.742 nan 8.250 nan 0.000 0.441 198 V N 5.773 125.726 119.914 0.065 0.000 2.372 198 V HA 0.082 4.202 4.120 0.000 0.000 0.261 198 V C 0.261 176.385 176.094 0.051 0.000 1.055 198 V CA -0.239 62.097 62.300 0.060 0.000 0.930 198 V CB 0.656 32.508 31.823 0.049 0.000 1.031 198 V HN 0.836 nan 8.190 nan 0.000 0.479 199 Q N 2.320 122.153 119.800 0.055 0.000 2.162 199 Q HA 0.266 4.606 4.340 0.000 0.000 0.197 199 Q C 1.563 177.583 176.000 0.032 0.000 1.013 199 Q CA 0.107 55.933 55.803 0.039 0.000 1.040 199 Q CB 0.926 29.685 28.738 0.036 0.000 1.114 199 Q HN 0.807 nan 8.270 nan 0.000 0.547 200 S N 0.194 115.908 115.700 0.023 0.000 2.356 200 S HA -0.181 4.289 4.470 0.000 0.000 0.223 200 S C 0.988 175.601 174.600 0.022 0.000 1.032 200 S CA 1.836 60.048 58.200 0.020 0.000 1.005 200 S CB -0.413 62.795 63.200 0.014 0.000 0.867 200 S HN 0.756 nan 8.310 nan 0.000 0.449 201 N N 1.491 120.204 118.700 0.022 0.000 2.187 201 N HA 0.269 5.009 4.740 0.000 0.000 0.212 201 N C 0.074 175.601 175.510 0.029 0.000 1.152 201 N CA -0.575 52.489 53.050 0.022 0.000 0.872 201 N CB 0.314 38.811 38.487 0.016 0.000 1.025 201 N HN 0.780 nan 8.380 nan 0.000 0.514 202 R N -2.554 117.970 120.500 0.038 0.000 2.789 202 R HA 0.522 4.863 4.340 0.000 0.000 0.279 202 R C -2.121 174.222 176.300 0.072 0.000 1.010 202 R CA -1.028 55.103 56.100 0.052 0.000 0.855 202 R CB 0.541 30.873 30.300 0.054 0.000 1.312 202 R HN -0.179 nan 8.270 nan 0.000 0.479 203 V N 1.167 121.134 119.914 0.088 0.000 2.407 203 V HA 0.339 4.459 4.120 0.000 0.000 0.291 203 V C -1.068 175.117 176.094 0.151 0.000 1.018 203 V CA -0.683 61.682 62.300 0.109 0.000 0.842 203 V CB 1.053 32.933 31.823 0.095 0.000 0.996 203 V HN 0.703 nan 8.190 nan 0.000 0.426 204 H N 3.811 122.918 119.070 0.062 0.000 2.488 204 H HA 0.654 5.211 4.556 0.000 0.000 0.322 204 H C -0.852 174.531 175.328 0.091 0.000 1.078 204 H CA -0.327 55.763 56.048 0.071 0.000 1.260 204 H CB 1.728 31.520 29.762 0.048 0.000 1.425 204 H HN 0.387 nan 8.280 nan 0.000 0.471 205 V N 6.960 126.660 119.914 -0.356 0.000 2.304 205 V HA 0.071 4.191 4.120 0.000 0.000 0.278 205 V C 1.112 177.007 176.094 -0.332 0.000 1.018 205 V CA -0.611 61.577 62.300 -0.186 0.000 0.814 205 V CB 0.973 32.833 31.823 0.062 0.000 1.021 205 V HN 0.912 nan 8.190 nan 0.000 0.440 206 N N 3.976 122.542 118.700 -0.223 0.000 2.457 206 N HA -0.054 4.686 4.740 0.000 0.000 0.180 206 N C 1.637 177.121 175.510 -0.042 0.000 1.050 206 N CA 1.159 54.152 53.050 -0.094 0.000 0.906 206 N CB 0.532 39.055 38.487 0.060 0.000 0.968 206 N HN 0.714 nan 8.380 nan 0.000 0.445 207 A N 0.623 123.410 122.820 -0.056 0.000 2.072 207 A HA 0.218 4.538 4.320 0.000 0.000 0.216 207 A C 0.963 178.508 177.584 -0.066 0.000 1.156 207 A CA 0.341 52.344 52.037 -0.057 0.000 0.701 207 A CB 0.156 19.117 19.000 -0.066 0.000 0.816 207 A HN 0.227 nan 8.150 nan 0.000 0.458 208 L N -0.917 120.271 121.223 -0.058 0.000 2.341 208 L HA 0.454 4.794 4.340 0.000 0.000 0.267 208 L C -0.061 176.897 176.870 0.148 0.000 1.009 208 L CA -0.666 54.162 54.840 -0.020 0.000 0.819 208 L CB 2.146 44.072 42.059 -0.223 0.000 1.323 208 L HN 0.079 nan 8.230 nan 0.000 0.425 209 S N -0.328 115.474 115.700 0.170 0.000 2.480 209 S HA 0.157 4.627 4.470 0.000 0.000 0.286 209 S C 1.220 176.003 174.600 0.304 0.000 1.180 209 S CA -0.112 58.200 58.200 0.186 0.000 1.075 209 S CB 1.375 64.641 63.200 0.111 0.000 0.996 209 S HN 0.780 nan 8.310 nan 0.000 0.487 210 S N 3.540 119.344 115.700 0.173 0.000 2.414 210 S HA -0.322 4.148 4.470 0.000 0.000 0.241 210 S C 1.160 175.828 174.600 0.114 0.000 1.079 210 S CA 2.348 60.539 58.200 -0.015 0.000 1.087 210 S CB -1.232 61.902 63.200 -0.110 0.000 0.927 210 S HN 0.972 nan 8.310 nan 0.000 0.456 211 D N 0.798 121.277 120.400 0.132 0.000 2.363 211 D HA 0.067 4.707 4.640 0.000 0.000 0.220 211 D C 1.547 177.957 176.300 0.182 0.000 0.994 211 D CA 0.413 54.487 54.000 0.124 0.000 0.890 211 D CB -0.338 40.508 40.800 0.078 0.000 0.906 211 D HN 0.523 nan 8.370 nan 0.000 0.530 212 L N -1.003 120.382 121.223 0.270 0.000 2.585 212 L HA 0.204 4.544 4.340 0.000 0.000 0.226 212 L C 1.045 178.097 176.870 0.304 0.000 1.113 212 L CA -0.225 54.770 54.840 0.259 0.000 0.876 212 L CB -0.111 42.053 42.059 0.175 0.000 1.072 212 L HN -0.037 nan 8.230 nan 0.000 0.468 213 F N 0.951 120.953 119.950 0.086 0.000 2.171 213 F HA -0.196 4.331 4.527 0.000 0.000 0.300 213 F C 2.605 178.401 175.800 -0.006 0.000 1.090 213 F CA 1.305 59.335 58.000 0.049 0.000 1.293 213 F CB -0.663 38.347 39.000 0.018 0.000 1.013 213 F HN 0.059 nan 8.300 nan 0.000 0.486 214 A N 0.004 122.932 122.820 0.181 0.000 1.933 214 A HA -0.041 4.279 4.320 0.000 0.000 0.218 214 A C 2.508 180.073 177.584 -0.031 0.000 1.175 214 A CA 1.557 53.628 52.037 0.057 0.000 0.628 214 A CB -1.559 17.472 19.000 0.053 0.000 0.814 214 A HN 0.380 nan 8.150 nan 0.000 0.444 215 G N -0.454 108.349 108.800 0.005 0.000 2.625 215 G HA2 0.106 4.066 3.960 0.000 0.000 0.214 215 G HA3 0.106 4.066 3.960 0.000 0.000 0.214 215 G C 0.613 175.151 174.900 -0.603 0.000 1.132 215 G CA 0.013 45.061 45.100 -0.087 0.000 0.782 215 G HN 0.498 nan 8.290 nan 0.000 0.538 216 I N 1.777 121.977 120.570 -0.617 0.000 2.598 216 I HA 0.100 4.270 4.170 0.000 0.000 0.284 216 I C -1.913 173.855 176.117 -0.581 0.000 1.140 216 I CA -1.753 59.023 61.300 -0.872 0.000 1.420 216 I CB 0.971 38.706 38.000 -0.442 0.000 1.387 216 I HN -0.094 nan 8.210 nan 0.000 0.553 217 P HA -0.025 nan 4.420 nan 0.000 0.265 217 P C -0.387 176.715 177.300 -0.330 0.000 1.187 217 P CA 0.101 62.958 63.100 -0.405 0.000 0.766 217 P CB 0.355 31.809 31.700 -0.409 0.000 0.820 218 T N 0.289 114.685 114.554 -0.262 0.000 2.929 218 T HA 0.673 5.024 4.350 0.000 0.000 0.284 218 T C 0.378 174.945 174.700 -0.222 0.000 1.014 218 T CA -0.970 60.996 62.100 -0.224 0.000 1.051 218 T CB 0.595 69.366 68.868 -0.162 0.000 1.028 218 T HN 0.337 nan 8.240 nan 0.000 0.485 219 I N -0.617 119.823 120.570 -0.216 0.000 2.488 219 I HA 0.497 4.667 4.170 0.000 0.000 0.299 219 I C 0.818 176.865 176.117 -0.116 0.000 0.984 219 I CA -1.138 60.046 61.300 -0.193 0.000 1.250 219 I CB 1.275 39.131 38.000 -0.239 0.000 1.389 219 I HN 0.582 nan 8.210 nan 0.000 0.488 220 K N 2.651 122.996 120.400 -0.091 0.000 1.997 220 K HA 0.001 4.321 4.320 0.000 0.000 0.219 220 K C 0.886 177.470 176.600 -0.027 0.000 1.023 220 K CA 0.763 57.015 56.287 -0.057 0.000 1.003 220 K CB -0.452 32.018 32.500 -0.051 0.000 0.842 220 K HN 0.734 nan 8.250 nan 0.000 0.445 221 S N 2.776 118.470 115.700 -0.010 0.000 2.626 221 S HA -0.004 4.466 4.470 0.000 0.000 0.303 221 S C -1.686 172.947 174.600 0.054 0.000 1.256 221 S CA -1.130 57.079 58.200 0.014 0.000 1.069 221 S CB 0.454 63.664 63.200 0.016 0.000 0.807 221 S HN 0.155 nan 8.310 nan 0.000 0.500 222 P HA 0.033 nan 4.420 nan 0.000 0.242 222 P C 0.767 178.167 177.300 0.167 0.000 1.197 222 P CA 0.588 63.756 63.100 0.113 0.000 0.765 222 P CB -0.237 31.499 31.700 0.060 0.000 0.936 223 T N -3.752 110.862 114.554 0.100 0.000 2.971 223 T HA 0.142 4.492 4.350 0.000 0.000 0.252 223 T C 0.524 175.219 174.700 -0.007 0.000 1.022 223 T CA -0.228 61.849 62.100 -0.038 0.000 0.980 223 T CB 0.010 68.827 68.868 -0.084 0.000 1.044 223 T HN 0.308 nan 8.240 nan 0.000 0.501 224 E N 0.185 120.500 120.200 0.191 0.000 2.367 224 E HA 0.705 5.055 4.350 0.000 0.000 0.273 224 E C -1.754 174.996 176.600 0.249 0.000 0.903 224 E CA -1.284 55.258 56.400 0.237 0.000 0.764 224 E CB 2.594 32.344 29.700 0.084 0.000 1.252 224 E HN 0.020 nan 8.360 nan 0.000 0.446 225 V N 1.552 121.591 119.914 0.208 0.000 2.540 225 V HA 0.544 4.664 4.120 0.000 0.000 0.302 225 V C -0.426 175.667 176.094 -0.002 0.000 1.035 225 V CA 0.088 62.377 62.300 -0.018 0.000 0.873 225 V CB 1.801 33.478 31.823 -0.242 0.000 0.992 225 V HN 0.965 nan 8.190 nan 0.000 0.428 226 T N 4.055 118.582 114.554 -0.045 0.000 2.902 226 T HA 0.434 4.784 4.350 0.000 0.000 0.280 226 T C 1.270 175.958 174.700 -0.021 0.000 0.992 226 T CA -0.512 61.575 62.100 -0.021 0.000 1.015 226 T CB 1.317 70.167 68.868 -0.031 0.000 1.044 226 T HN 0.560 nan 8.240 nan 0.000 0.520 227 L N 0.594 121.822 121.223 0.007 0.000 2.042 227 L HA -0.050 4.290 4.340 0.000 0.000 0.210 227 L C 2.581 179.458 176.870 0.010 0.000 1.076 227 L CA 1.097 55.951 54.840 0.023 0.000 0.749 227 L CB -0.751 41.329 42.059 0.035 0.000 0.893 227 L HN 0.612 nan 8.230 nan 0.000 0.432 228 L N 0.070 121.290 121.223 -0.006 0.000 2.046 228 L HA -0.220 4.120 4.340 0.000 0.000 0.208 228 L C 2.434 179.228 176.870 -0.126 0.000 1.077 228 L CA 1.800 56.624 54.840 -0.027 0.000 0.747 228 L CB -0.510 41.526 42.059 -0.038 0.000 0.896 228 L HN 0.227 nan 8.230 nan 0.000 0.432 229 E N -0.643 119.467 120.200 -0.149 0.000 2.153 229 E HA -0.228 4.122 4.350 0.000 0.000 0.194 229 E C 1.997 178.476 176.600 -0.202 0.000 0.988 229 E CA 1.331 57.599 56.400 -0.221 0.000 0.811 229 E CB -0.145 29.421 29.700 -0.222 0.000 0.746 229 E HN 0.654 nan 8.360 nan 0.000 0.466 230 E N 0.856 120.989 120.200 -0.113 0.000 2.077 230 E HA -0.184 4.166 4.350 0.000 0.000 0.193 230 E C 1.592 178.205 176.600 0.021 0.000 0.989 230 E CA 1.068 57.454 56.400 -0.024 0.000 0.800 230 E CB -0.004 29.751 29.700 0.093 0.000 0.746 230 E HN 0.157 nan 8.360 nan 0.000 0.452 231 D N 0.386 120.804 120.400 0.031 0.000 2.144 231 D HA -0.111 4.529 4.640 0.000 0.000 0.200 231 D C 1.803 178.154 176.300 0.086 0.000 0.978 231 D CA 0.862 54.925 54.000 0.104 0.000 0.833 231 D CB 0.115 41.030 40.800 0.193 0.000 0.961 231 D HN -0.004 nan 8.370 nan 0.000 0.470 232 K N 0.293 120.619 120.400 -0.123 0.000 2.026 232 K HA -0.081 4.240 4.320 0.000 0.000 0.208 232 K C 2.327 178.854 176.600 -0.122 0.000 1.048 232 K CA 0.673 56.767 56.287 -0.322 0.000 0.929 232 K CB -0.371 31.783 32.500 -0.576 0.000 0.713 232 K HN 0.286 nan 8.250 nan 0.000 0.439 233 I N 0.954 121.445 120.570 -0.131 0.000 2.142 233 I HA -0.325 3.845 4.170 0.000 0.000 0.240 233 I C 2.669 178.822 176.117 0.060 0.000 1.078 233 I CA 1.085 62.333 61.300 -0.086 0.000 1.343 233 I CB -0.532 37.367 38.000 -0.167 0.000 1.046 233 I HN 0.124 nan 8.210 nan 0.000 0.405 234 C N 1.011 120.363 119.300 0.086 0.000 2.432 234 C HA -0.096 4.364 4.460 0.000 0.000 0.277 234 C C 2.996 178.053 174.990 0.110 0.000 1.249 234 C CA 1.024 60.105 59.018 0.106 0.000 1.725 234 C CB -1.794 26.008 27.740 0.104 0.000 2.028 234 C HN 0.691 nan 8.230 nan 0.000 0.477 235 G N -1.314 107.573 108.800 0.146 0.000 2.422 235 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 235 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 235 G C 1.401 176.404 174.900 0.172 0.000 1.146 235 G CA 1.062 46.264 45.100 0.170 0.000 0.769 235 G HN 0.599 nan 8.290 nan 0.000 0.547 236 Y N 1.134 121.468 120.300 0.058 0.000 2.133 236 Y HA -0.113 4.437 4.550 0.000 0.000 0.287 236 Y C 2.865 178.764 175.900 -0.001 0.000 1.134 236 Y CA 1.743 59.860 58.100 0.029 0.000 1.133 236 Y CB -0.369 38.073 38.460 -0.029 0.000 0.987 236 Y HN 0.026 nan 8.280 nan 0.000 0.502 237 V N 0.644 120.656 119.914 0.162 0.000 2.332 237 V HA -0.358 3.762 4.120 0.000 0.000 0.248 237 V C 2.659 178.723 176.094 -0.051 0.000 1.055 237 V CA 1.969 64.283 62.300 0.024 0.000 1.038 237 V CB -1.634 30.209 31.823 0.033 0.000 0.651 237 V HN 0.586 nan 8.190 nan 0.000 0.450 238 A N 0.442 123.254 122.820 -0.012 0.000 1.969 238 A HA -0.046 4.274 4.320 0.000 0.000 0.218 238 A C 2.366 179.920 177.584 -0.050 0.000 1.169 238 A CA 1.671 53.693 52.037 -0.025 0.000 0.635 238 A CB -1.055 17.945 19.000 0.000 0.000 0.810 238 A HN 0.551 nan 8.150 nan 0.000 0.445 239 G N -0.643 108.131 108.800 -0.043 0.000 2.471 239 G HA2 0.077 4.037 3.960 0.000 0.000 0.219 239 G HA3 0.077 4.037 3.960 0.000 0.000 0.219 239 G C 1.356 176.229 174.900 -0.044 0.000 1.125 239 G CA 1.070 46.163 45.100 -0.012 0.000 0.775 239 G HN 0.666 nan 8.290 nan 0.000 0.548 240 G N 0.825 109.554 108.800 -0.117 0.000 2.443 240 G HA2 -0.087 3.873 3.960 0.000 0.000 0.219 240 G HA3 -0.087 3.873 3.960 0.000 0.000 0.219 240 G C 1.706 176.559 174.900 -0.078 0.000 1.131 240 G CA 0.394 45.432 45.100 -0.104 0.000 0.775 240 G HN 0.438 nan 8.290 nan 0.000 0.547 241 L N -0.390 120.779 121.223 -0.090 0.000 2.079 241 L HA -0.067 4.273 4.340 0.000 0.000 0.210 241 L C 2.818 179.617 176.870 -0.117 0.000 1.081 241 L CA 1.619 56.409 54.840 -0.083 0.000 0.752 241 L CB -0.260 41.753 42.059 -0.076 0.000 0.896 241 L HN 0.352 nan 8.230 nan 0.000 0.433 242 M N -1.746 117.728 119.600 -0.209 0.000 2.398 242 M HA -0.120 4.360 4.480 0.000 0.000 0.261 242 M C 2.094 178.211 176.300 -0.305 0.000 1.125 242 M CA 1.423 56.526 55.300 -0.328 0.000 1.183 242 M CB 0.038 32.290 32.600 -0.580 0.000 1.322 242 M HN 0.013 nan 8.290 nan 0.000 0.467 243 Y N 0.172 120.439 120.300 -0.056 0.000 2.516 243 Y HA 0.228 4.778 4.550 0.000 0.000 0.291 243 Y C 2.176 178.045 175.900 -0.051 0.000 1.131 243 Y CA 0.790 58.857 58.100 -0.055 0.000 1.281 243 Y CB -0.613 37.801 38.460 -0.077 0.000 1.013 243 Y HN 0.371 nan 8.280 nan 0.000 0.554 244 A N -0.632 122.225 122.820 0.061 0.000 2.379 244 A HA 0.519 4.839 4.320 0.000 0.000 0.236 244 A C 2.120 179.720 177.584 0.027 0.000 1.272 244 A CA 0.581 52.641 52.037 0.037 0.000 0.886 244 A CB -0.708 18.297 19.000 0.010 0.000 0.962 244 A HN 0.264 nan 8.150 nan 0.000 0.504 245 A N 1.427 124.257 122.820 0.016 0.000 1.902 245 A HA -0.004 4.316 4.320 0.000 0.000 0.217 245 A C 0.026 177.623 177.584 0.021 0.000 1.181 245 A CA 1.670 53.711 52.037 0.007 0.000 0.623 245 A CB -1.383 17.608 19.000 -0.015 0.000 0.818 245 A HN 0.420 nan 8.150 nan 0.000 0.443 246 P HA -0.077 nan 4.420 nan 0.000 0.225 246 P C 0.613 177.932 177.300 0.031 0.000 1.148 246 P CA 1.141 64.260 63.100 0.031 0.000 0.779 246 P CB 0.047 31.770 31.700 0.037 0.000 0.780 247 K N -1.394 119.027 120.400 0.035 0.000 2.387 247 K HA 0.139 4.459 4.320 0.000 0.000 0.203 247 K C 0.639 177.264 176.600 0.042 0.000 1.030 247 K CA -0.333 55.977 56.287 0.039 0.000 1.099 247 K CB 0.619 33.146 32.500 0.045 0.000 0.863 247 K HN -0.001 nan 8.250 nan 0.000 0.529 248 R N 2.326 122.850 120.500 0.039 0.000 2.267 248 R HA 0.074 4.415 4.340 0.000 0.000 0.319 248 R C -0.401 175.926 176.300 0.045 0.000 1.067 248 R CA -0.326 55.801 56.100 0.045 0.000 0.936 248 R CB 0.502 30.824 30.300 0.036 0.000 1.006 248 R HN -0.216 nan 8.270 nan 0.000 0.452 249 K N 2.370 122.804 120.400 0.056 0.000 2.326 249 K HA 0.049 4.369 4.320 0.000 0.000 0.275 249 K C 0.463 177.087 176.600 0.041 0.000 1.018 249 K CA 0.021 56.336 56.287 0.046 0.000 0.962 249 K CB 1.310 33.841 32.500 0.052 0.000 0.953 249 K HN 0.840 nan 8.250 nan 0.000 0.475 250 S N -0.249 115.467 115.700 0.027 0.000 2.650 250 S HA 0.017 4.487 4.470 0.000 0.000 0.251 250 S C 0.693 175.302 174.600 0.016 0.000 1.325 250 S CA -0.284 57.928 58.200 0.020 0.000 0.967 250 S CB 0.169 63.377 63.200 0.013 0.000 1.000 250 S HN 0.411 nan 8.310 nan 0.000 0.584 251 V N -1.282 118.637 119.914 0.008 0.000 5.117 251 V HA -0.178 3.942 4.120 0.000 0.000 0.285 251 V C 0.437 176.529 176.094 -0.004 0.000 0.490 251 V CA 0.722 63.021 62.300 -0.001 0.000 0.728 251 V CB -2.979 28.840 31.823 -0.007 0.000 0.597 251 V HN 1.234 nan 8.190 nan 0.000 1.265 252 V N -1.258 118.662 119.914 0.011 0.000 2.450 252 V HA 0.767 4.887 4.120 0.000 0.000 0.281 252 V C 0.522 176.619 176.094 0.006 0.000 1.019 252 V CA 0.608 62.921 62.300 0.022 0.000 1.062 252 V CB 0.615 32.467 31.823 0.047 0.000 0.979 252 V HN 1.668 nan 8.190 nan 0.000 0.477 253 A N 0.000 122.808 122.820 -0.020 0.000 2.254 253 A HA 0.000 4.320 4.320 0.000 0.000 0.244 253 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 253 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486