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 1z9k_1_C DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKR 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.317 176.300 0.028 0.000 2.045 11 D CA 0.000 54.010 54.000 0.017 0.000 0.868 11 D CB 0.000 40.810 40.800 0.016 0.000 0.688 12 L N 1.750 122.986 121.223 0.022 0.000 2.230 12 L HA -0.213 4.126 4.340 -0.000 0.000 0.217 12 L C 2.357 179.252 176.870 0.042 0.000 1.090 12 L CA 2.893 57.749 54.840 0.027 0.000 0.771 12 L CB -0.673 41.393 42.059 0.012 0.000 0.892 12 L HN 0.693 nan 8.230 nan 0.000 0.438 13 A N -1.809 121.036 122.820 0.042 0.000 1.841 13 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 13 A C 2.355 180.003 177.584 0.107 0.000 1.199 13 A CA 2.194 54.262 52.037 0.052 0.000 0.621 13 A CB -1.162 17.863 19.000 0.042 0.000 0.835 13 A HN 0.493 nan 8.150 nan 0.000 0.445 14 S N -0.451 115.332 115.700 0.138 0.000 2.414 14 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 14 S C 1.911 176.737 174.600 0.377 0.000 1.041 14 S CA 1.742 60.106 58.200 0.273 0.000 1.114 14 S CB -0.830 62.459 63.200 0.149 0.000 1.064 14 S HN 0.634 nan 8.310 nan 0.000 0.420 15 L N 2.173 123.522 121.223 0.210 0.000 1.997 15 L HA -0.291 4.048 4.340 -0.000 0.000 0.227 15 L C 2.327 179.356 176.870 0.265 0.000 1.087 15 L CA 2.590 57.556 54.840 0.211 0.000 0.797 15 L CB -1.269 40.850 42.059 0.100 0.000 0.902 15 L HN 0.310 nan 8.230 nan 0.000 0.441 16 A N -0.976 121.937 122.820 0.155 0.000 1.997 16 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 16 A C 2.241 179.896 177.584 0.119 0.000 1.172 16 A CA 2.331 54.423 52.037 0.091 0.000 0.645 16 A CB -1.145 17.852 19.000 -0.005 0.000 0.813 16 A HN 0.640 nan 8.150 nan 0.000 0.454 17 I N -2.469 118.190 120.570 0.149 0.000 3.578 17 I HA 0.061 4.231 4.170 -0.000 0.000 0.295 17 I C 1.369 177.593 176.117 0.178 0.000 1.280 17 I CA 0.631 61.983 61.300 0.086 0.000 1.347 17 I CB -0.239 37.707 38.000 -0.090 0.000 1.051 17 I HN 0.356 nan 8.210 nan 0.000 0.460 18 Y N -0.655 119.821 120.300 0.295 0.000 2.609 18 Y HA 0.175 4.725 4.550 -0.000 0.000 0.281 18 Y C 2.485 178.571 175.900 0.310 0.000 1.132 18 Y CA 0.712 58.996 58.100 0.306 0.000 1.264 18 Y CB -0.954 37.587 38.460 0.135 0.000 1.325 18 Y HN 0.173 nan 8.280 nan 0.000 0.514 19 S N -0.288 115.663 115.700 0.418 0.000 2.795 19 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 19 S C 0.809 175.634 174.600 0.376 0.000 0.973 19 S CA 0.684 59.069 58.200 0.307 0.000 0.982 19 S CB -0.970 62.361 63.200 0.217 0.000 0.786 19 S HN 0.413 nan 8.310 nan 0.000 0.538 20 F N -1.203 118.870 119.950 0.206 0.000 2.880 20 F HA 0.452 4.979 4.527 -0.000 0.000 0.346 20 F C 0.434 176.304 175.800 0.116 0.000 1.054 20 F CA -1.275 56.801 58.000 0.127 0.000 1.151 20 F CB 0.267 39.285 39.000 0.030 0.000 1.066 20 F HN 0.242 nan 8.300 nan 0.000 0.566 21 W N 0.528 121.916 121.300 0.146 0.000 3.180 21 W HA 0.225 4.885 4.660 0.000 0.000 0.254 21 W C 1.793 178.332 176.519 0.034 0.000 1.318 21 W CA 0.587 57.971 57.345 0.065 0.000 1.608 21 W CB -0.016 29.494 29.460 0.083 0.000 1.124 21 W HN 0.017 nan 8.180 nan 0.000 0.694 22 I N -1.455 119.238 120.570 0.205 0.000 2.260 22 I HA -0.214 3.955 4.170 -0.000 0.000 0.237 22 I C 1.895 178.037 176.117 0.042 0.000 1.075 22 I CA 0.880 62.264 61.300 0.141 0.000 1.376 22 I CB -0.416 37.694 38.000 0.183 0.000 1.107 22 I HN -0.231 nan 8.210 nan 0.000 0.420 23 F N 0.681 120.494 119.950 -0.228 0.000 2.583 23 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 23 F C 1.876 177.440 175.800 -0.394 0.000 1.131 23 F CA 1.010 58.805 58.000 -0.342 0.000 1.467 23 F CB 0.022 38.691 39.000 -0.552 0.000 1.097 23 F HN 0.054 nan 8.300 nan 0.000 0.586 24 L N -0.851 120.226 121.223 -0.243 0.000 2.269 24 L HA 0.306 4.645 4.340 -0.000 0.000 0.200 24 L C 2.223 179.036 176.870 -0.096 0.000 1.069 24 L CA 1.611 56.301 54.840 -0.250 0.000 0.804 24 L CB -0.983 40.832 42.059 -0.407 0.000 0.987 24 L HN -0.099 nan 8.230 nan 0.000 0.468 25 A N -0.635 122.185 122.820 0.000 0.000 1.975 25 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 25 A C 2.087 179.715 177.584 0.073 0.000 1.170 25 A CA 0.833 52.915 52.037 0.076 0.000 0.656 25 A CB -1.261 17.817 19.000 0.131 0.000 0.821 25 A HN 0.470 nan 8.150 nan 0.000 0.449 26 G N -1.179 107.628 108.800 0.011 0.000 2.776 26 G HA2 0.140 4.100 3.960 -0.000 0.000 0.209 26 G HA3 0.140 4.100 3.960 -0.000 0.000 0.209 26 G C 1.157 176.054 174.900 -0.005 0.000 1.145 26 G CA 0.954 46.047 45.100 -0.012 0.000 0.791 26 G HN 0.369 nan 8.290 nan 0.000 0.530 27 L N -0.211 120.996 121.223 -0.027 0.000 2.526 27 L HA 0.416 4.756 4.340 -0.000 0.000 0.210 27 L C 2.320 179.247 176.870 0.094 0.000 1.048 27 L CA 0.161 54.984 54.840 -0.029 0.000 0.852 27 L CB -0.112 41.841 42.059 -0.177 0.000 1.128 27 L HN -0.029 nan 8.230 nan 0.000 0.482 28 I N -0.474 120.149 120.570 0.088 0.000 2.367 28 I HA -0.373 3.797 4.170 -0.000 0.000 0.256 28 I C 2.206 178.445 176.117 0.202 0.000 1.132 28 I CA 1.715 63.089 61.300 0.124 0.000 1.397 28 I CB -0.642 37.447 38.000 0.148 0.000 1.074 28 I HN 0.356 nan 8.210 nan 0.000 0.435 29 Y N 0.709 121.096 120.300 0.145 0.000 2.228 29 Y HA -0.297 4.253 4.550 -0.000 0.000 0.267 29 Y C 2.719 178.664 175.900 0.075 0.000 1.072 29 Y CA 1.662 59.886 58.100 0.207 0.000 1.068 29 Y CB -1.241 37.339 38.460 0.200 0.000 1.015 29 Y HN 0.112 nan 8.280 nan 0.000 0.474 30 Y N 0.501 120.905 120.300 0.174 0.000 2.321 30 Y HA -0.381 4.169 4.550 -0.000 0.000 0.277 30 Y C 1.587 177.417 175.900 -0.117 0.000 1.237 30 Y CA 1.969 60.080 58.100 0.017 0.000 1.278 30 Y CB -0.415 38.038 38.460 -0.010 0.000 0.966 30 Y HN 0.245 nan 8.280 nan 0.000 0.557 31 L N -1.152 120.072 121.223 0.001 0.000 2.208 31 L HA -0.109 4.231 4.340 -0.000 0.000 0.196 31 L C 2.371 179.073 176.870 -0.279 0.000 1.130 31 L CA 1.069 55.850 54.840 -0.097 0.000 0.791 31 L CB -0.867 41.187 42.059 -0.008 0.000 0.969 31 L HN 0.027 nan 8.230 nan 0.000 0.468 32 Q N 0.419 120.009 119.800 -0.349 0.000 2.528 32 Q HA -0.190 4.150 4.340 -0.000 0.000 0.217 32 Q C 1.677 177.199 176.000 -0.797 0.000 0.988 32 Q CA 2.027 57.481 55.803 -0.580 0.000 0.900 32 Q CB -0.362 27.893 28.738 -0.805 0.000 0.947 32 Q HN 0.666 nan 8.270 nan 0.000 0.502 33 T N -2.350 111.767 114.554 -0.729 0.000 2.643 33 T HA -0.092 4.258 4.350 -0.000 0.000 0.256 33 T C 1.458 175.893 174.700 -0.441 0.000 1.061 33 T CA 0.889 62.590 62.100 -0.666 0.000 1.163 33 T CB -0.490 68.016 68.868 -0.604 0.000 0.865 33 T HN 0.260 nan 8.240 nan 0.000 0.407 34 E N 2.142 122.110 120.200 -0.388 0.000 2.147 34 E HA -0.139 4.210 4.350 -0.000 0.000 0.199 34 E C 1.093 177.572 176.600 -0.201 0.000 1.005 34 E CA 0.918 57.150 56.400 -0.280 0.000 0.810 34 E CB -0.618 28.922 29.700 -0.267 0.000 0.736 34 E HN 0.522 nan 8.360 nan 0.000 0.460 35 N N 0.161 118.730 118.700 -0.218 0.000 2.906 35 N HA 0.046 4.786 4.740 -0.000 0.000 0.282 35 N C 0.398 175.849 175.510 -0.098 0.000 1.293 35 N CA 0.383 53.350 53.050 -0.139 0.000 1.059 35 N CB 0.024 38.429 38.487 -0.137 0.000 1.388 35 N HN 0.240 nan 8.380 nan 0.000 0.533 36 M N -1.127 118.421 119.600 -0.086 0.000 3.430 36 M HA 0.134 4.614 4.480 -0.000 0.000 0.501 36 M C 0.850 177.178 176.300 0.046 0.000 1.556 36 M CA -0.068 55.247 55.300 0.026 0.000 0.751 36 M CB 0.771 33.205 32.600 -0.278 0.000 1.615 36 M HN -0.052 nan 8.290 nan 0.000 0.573 37 R N 0.954 121.455 120.500 0.001 0.000 2.127 37 R HA 0.099 4.439 4.340 -0.000 0.000 0.217 37 R C 0.026 176.342 176.300 0.026 0.000 1.074 37 R CA 0.825 56.921 56.100 -0.007 0.000 0.991 37 R CB 0.274 30.552 30.300 -0.037 0.000 0.895 37 R HN 0.328 nan 8.270 nan 0.000 0.450 38 E N -0.387 119.836 120.200 0.038 0.000 2.207 38 E HA 0.340 4.689 4.350 -0.000 0.000 0.250 38 E C -0.175 176.422 176.600 -0.004 0.000 0.890 38 E CA -0.159 56.254 56.400 0.022 0.000 0.749 38 E CB 1.778 31.491 29.700 0.022 0.000 1.193 38 E HN 0.355 nan 8.360 nan 0.000 0.423 39 G N 2.663 111.449 108.800 -0.025 0.000 3.514 39 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.197 39 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.197 39 G C -0.525 174.272 174.900 -0.171 0.000 1.098 39 G CA -0.666 44.351 45.100 -0.138 0.000 0.884 39 G HN 0.388 nan 8.290 nan 0.000 0.433 40 Y N 1.917 122.198 120.300 -0.031 0.000 2.453 40 Y HA 0.625 5.175 4.550 -0.000 0.000 0.326 40 Y C -1.959 173.926 175.900 -0.025 0.000 1.186 40 Y CA -2.077 56.007 58.100 -0.026 0.000 1.200 40 Y CB 1.066 39.506 38.460 -0.033 0.000 1.247 40 Y HN 0.010 nan 8.280 nan 0.000 0.482 41 P HA 0.134 nan 4.420 nan 0.000 0.274 41 P C -0.839 176.530 177.300 0.116 0.000 1.237 41 P CA -0.412 62.794 63.100 0.177 0.000 0.793 41 P CB 0.523 32.279 31.700 0.093 0.000 0.977 42 L N 1.184 122.484 121.223 0.128 0.000 2.483 42 L HA 0.117 4.457 4.340 -0.000 0.000 0.276 42 L C 0.784 177.669 176.870 0.025 0.000 1.213 42 L CA 0.542 55.411 54.840 0.048 0.000 0.843 42 L CB -0.180 41.920 42.059 0.069 0.000 1.107 42 L HN 0.322 nan 8.230 nan 0.000 0.487 43 E N 2.579 122.778 120.200 -0.002 0.000 2.141 43 E HA 0.205 4.555 4.350 -0.000 0.000 0.259 43 E C -0.407 176.190 176.600 -0.005 0.000 0.883 43 E CA -0.677 55.720 56.400 -0.006 0.000 0.744 43 E CB 1.208 30.895 29.700 -0.021 0.000 1.150 43 E HN 0.504 nan 8.360 nan 0.000 0.420 44 N N 1.929 120.633 118.700 0.006 0.000 2.176 44 N HA -0.156 4.584 4.740 -0.000 0.000 0.209 44 N C 0.888 176.404 175.510 0.009 0.000 1.362 44 N CA 0.612 53.669 53.050 0.013 0.000 0.824 44 N CB 0.421 38.917 38.487 0.014 0.000 0.965 44 N HN 0.514 nan 8.380 nan 0.000 0.408 45 E N 0.160 120.374 120.200 0.025 0.000 2.516 45 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 45 E C 0.275 176.869 176.600 -0.010 0.000 1.069 45 E CA 0.712 57.134 56.400 0.036 0.000 0.876 45 E CB -0.122 29.625 29.700 0.078 0.000 0.843 45 E HN 0.526 nan 8.360 nan 0.000 0.530 46 D N -1.229 119.161 120.400 -0.017 0.000 3.234 46 D HA 0.179 4.819 4.640 -0.000 0.000 0.281 46 D C 1.338 177.614 176.300 -0.040 0.000 1.405 46 D CA 0.665 54.646 54.000 -0.032 0.000 1.115 46 D CB -0.107 40.682 40.800 -0.017 0.000 1.198 46 D HN 0.066 nan 8.370 nan 0.000 0.388 47 G N -0.308 108.476 108.800 -0.026 0.000 4.251 47 G HA2 0.112 4.072 3.960 -0.000 0.000 0.221 47 G HA3 0.112 4.072 3.960 -0.000 0.000 0.221 47 G C -0.126 174.765 174.900 -0.015 0.000 0.836 47 G CA 0.069 45.153 45.100 -0.028 0.000 1.033 47 G HN 0.620 nan 8.290 nan 0.000 0.759 48 T N -0.313 114.236 114.554 -0.008 0.000 2.824 48 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 48 T C -2.779 171.925 174.700 0.007 0.000 0.995 48 T CA -2.042 60.058 62.100 -0.001 0.000 1.009 48 T CB 2.433 71.301 68.868 0.000 0.000 0.955 48 T HN -0.081 nan 8.240 nan 0.000 0.452 49 P HA 0.154 nan 4.420 nan 0.000 0.261 49 P C -0.346 176.967 177.300 0.023 0.000 1.158 49 P CA 0.321 63.434 63.100 0.021 0.000 0.758 49 P CB 0.091 31.803 31.700 0.020 0.000 0.763 50 A N 3.796 126.635 122.820 0.031 0.000 2.247 50 A HA 0.714 5.034 4.320 -0.000 0.000 0.313 50 A C 1.216 178.820 177.584 0.033 0.000 1.109 50 A CA 0.185 52.241 52.037 0.031 0.000 0.890 50 A CB 0.066 19.087 19.000 0.036 0.000 1.239 50 A HN 0.523 nan 8.150 nan 0.000 0.506 51 A N 0.592 123.430 122.820 0.031 0.000 3.071 51 A HA -0.088 4.232 4.320 -0.000 0.000 0.173 51 A C 1.042 178.645 177.584 0.031 0.000 0.902 51 A CA 1.615 53.669 52.037 0.028 0.000 1.098 51 A CB -1.164 17.852 19.000 0.027 0.000 0.802 51 A HN 1.023 nan 8.150 nan 0.000 0.562 52 N N 0.757 119.476 118.700 0.033 0.000 2.427 52 N HA 0.098 4.837 4.740 -0.000 0.000 0.269 52 N C -0.634 174.905 175.510 0.047 0.000 1.235 52 N CA 0.486 53.556 53.050 0.033 0.000 0.934 52 N CB 0.046 38.551 38.487 0.030 0.000 1.121 52 N HN 0.403 nan 8.380 nan 0.000 0.480 53 Q N 3.072 122.899 119.800 0.045 0.000 2.730 53 Q HA 0.250 4.590 4.340 -0.000 0.000 0.244 53 Q C 0.174 176.204 176.000 0.051 0.000 1.176 53 Q CA -0.658 55.182 55.803 0.061 0.000 1.024 53 Q CB 0.477 29.250 28.738 0.058 0.000 1.215 53 Q HN 0.891 nan 8.270 nan 0.000 0.542 54 G N 3.966 112.803 108.800 0.062 0.000 2.870 54 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.343 54 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.343 54 G C -1.601 173.310 174.900 0.019 0.000 0.114 54 G CA -0.932 44.200 45.100 0.054 0.000 1.244 54 G HN 0.449 nan 8.290 nan 0.000 0.569 55 P HA -0.008 nan 4.420 nan 0.000 0.278 55 P C -0.081 177.099 177.300 -0.200 0.000 1.366 55 P CA 0.720 63.744 63.100 -0.127 0.000 0.750 55 P CB -0.122 31.469 31.700 -0.183 0.000 1.271 56 F N 2.050 121.971 119.950 -0.049 0.000 2.495 56 F HA 0.426 4.952 4.527 -0.000 0.000 0.327 56 F C -1.256 174.477 175.800 -0.111 0.000 1.103 56 F CA -2.572 55.373 58.000 -0.091 0.000 0.949 56 F CB 1.282 40.149 39.000 -0.221 0.000 1.142 56 F HN -0.156 nan 8.300 nan 0.000 0.457 57 P HA 0.399 nan 4.420 nan 0.000 0.341 57 P C -1.302 175.976 177.300 -0.036 0.000 1.332 57 P CA -0.206 62.936 63.100 0.071 0.000 0.769 57 P CB 1.339 33.114 31.700 0.126 0.000 1.726 58 L N -0.113 121.085 121.223 -0.042 0.000 2.439 58 L HA 0.387 4.727 4.340 -0.000 0.000 0.270 58 L C -1.856 174.968 176.870 -0.076 0.000 0.972 58 L CA -2.117 52.672 54.840 -0.086 0.000 0.836 58 L CB 1.570 43.596 42.059 -0.055 0.000 1.255 58 L HN 0.344 nan 8.230 nan 0.000 0.404 59 P HA -0.058 nan 4.420 nan 0.000 0.275 59 P C -0.899 176.353 177.300 -0.080 0.000 1.271 59 P CA -0.112 62.919 63.100 -0.115 0.000 0.861 59 P CB 0.665 32.263 31.700 -0.169 0.000 1.071 60 K N 0.758 121.110 120.400 -0.080 0.000 2.231 60 K HA 0.329 4.649 4.320 -0.000 0.000 0.255 60 K C -2.142 174.404 176.600 -0.090 0.000 1.108 60 K CA -1.497 54.751 56.287 -0.065 0.000 0.997 60 K CB -0.416 32.055 32.500 -0.048 0.000 1.549 60 K HN 0.315 nan 8.250 nan 0.000 0.419 61 P HA -0.226 nan 4.420 nan 0.000 0.264 61 P C -0.785 176.426 177.300 -0.148 0.000 1.139 61 P CA 0.919 63.946 63.100 -0.121 0.000 0.754 61 P CB 0.325 31.971 31.700 -0.090 0.000 0.737 62 K N 0.467 120.731 120.400 -0.227 0.000 2.166 62 K HA 0.633 4.953 4.320 -0.000 0.000 0.245 62 K C -0.543 175.861 176.600 -0.328 0.000 0.967 62 K CA -0.909 55.221 56.287 -0.263 0.000 0.863 62 K CB 0.911 33.230 32.500 -0.302 0.000 1.107 62 K HN 0.338 nan 8.250 nan 0.000 0.436 63 T N -0.118 114.301 114.554 -0.225 0.000 2.738 63 T HA 0.340 4.690 4.350 -0.000 0.000 0.298 63 T C -0.350 174.305 174.700 -0.075 0.000 0.962 63 T CA -0.701 61.313 62.100 -0.143 0.000 0.972 63 T CB -0.351 68.486 68.868 -0.052 0.000 0.928 63 T HN 0.271 nan 8.240 nan 0.000 0.474 64 F N 2.568 122.511 119.950 -0.012 0.000 2.382 64 F HA 0.477 5.003 4.527 -0.000 0.000 0.331 64 F C 0.734 176.527 175.800 -0.013 0.000 1.121 64 F CA -1.858 56.134 58.000 -0.014 0.000 1.183 64 F CB 0.767 39.759 39.000 -0.014 0.000 1.207 64 F HN 0.452 nan 8.300 nan 0.000 0.555 65 I N 3.281 123.981 120.570 0.218 0.000 2.997 65 I HA 0.199 4.369 4.170 -0.000 0.000 0.329 65 I C -0.144 175.992 176.117 0.030 0.000 1.367 65 I CA -0.149 61.207 61.300 0.093 0.000 0.902 65 I CB -0.659 37.379 38.000 0.063 0.000 2.104 65 I HN 0.317 nan 8.210 nan 0.000 0.581 66 L N 3.595 124.832 121.223 0.023 0.000 2.977 66 L HA -0.122 4.218 4.340 -0.000 0.000 0.379 66 L C -1.377 175.455 176.870 -0.063 0.000 1.277 66 L CA -0.317 54.504 54.840 -0.032 0.000 0.811 66 L CB -0.062 41.995 42.059 -0.004 0.000 1.009 66 L HN 0.316 nan 8.230 nan 0.000 0.643 67 P HA -0.008 nan 4.420 nan 0.000 0.270 67 P C -0.522 176.693 177.300 -0.141 0.000 1.242 67 P CA 0.245 63.206 63.100 -0.232 0.000 0.768 67 P CB 0.494 32.060 31.700 -0.224 0.000 0.820 68 H N 2.686 121.750 119.070 -0.010 0.000 2.969 68 H HA -0.156 4.400 4.556 -0.000 0.000 0.269 68 H C 1.272 176.598 175.328 -0.003 0.000 1.230 68 H CA 1.036 57.079 56.048 -0.008 0.000 1.123 68 H CB -2.179 27.576 29.762 -0.013 0.000 1.289 68 H HN 0.828 nan 8.280 nan 0.000 0.364 69 G N 0.375 109.220 108.800 0.075 0.000 2.175 69 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.265 69 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.265 69 G C 0.940 175.871 174.900 0.053 0.000 0.979 69 G CA 0.605 45.738 45.100 0.055 0.000 0.663 69 G HN 0.587 nan 8.290 nan 0.000 0.533 70 R N 0.663 121.202 120.500 0.065 0.000 3.457 70 R HA 0.403 4.743 4.340 -0.000 0.000 0.218 70 R C 1.572 177.896 176.300 0.039 0.000 1.833 70 R CA 0.685 56.817 56.100 0.054 0.000 1.554 70 R CB -0.784 29.554 30.300 0.065 0.000 1.143 70 R HN 1.481 nan 8.270 nan 0.000 0.557 71 G N 0.046 108.868 108.800 0.036 0.000 2.582 71 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.222 71 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.222 71 G C -0.488 174.436 174.900 0.041 0.000 1.311 71 G CA -0.514 44.607 45.100 0.035 0.000 0.915 71 G HN 0.337 nan 8.290 nan 0.000 0.528 72 T N -3.051 111.533 114.554 0.050 0.000 2.885 72 T HA 0.681 5.031 4.350 -0.000 0.000 0.322 72 T C -1.330 173.425 174.700 0.092 0.000 1.387 72 T CA -0.406 61.739 62.100 0.074 0.000 1.041 72 T CB 2.106 71.014 68.868 0.067 0.000 1.287 72 T HN 1.792 nan 8.240 nan 0.000 0.491 73 L N 1.140 122.459 121.223 0.159 0.000 2.386 73 L HA 0.767 5.107 4.340 -0.000 0.000 0.271 73 L C -0.515 176.448 176.870 0.154 0.000 0.993 73 L CA -0.091 54.853 54.840 0.172 0.000 0.819 73 L CB 2.515 44.710 42.059 0.228 0.000 1.294 73 L HN 1.007 nan 8.230 nan 0.000 0.414 74 T N 4.242 118.823 114.554 0.046 0.000 2.809 74 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 74 T C -0.845 173.812 174.700 -0.072 0.000 1.015 74 T CA -0.380 61.684 62.100 -0.060 0.000 0.954 74 T CB 0.899 69.740 68.868 -0.044 0.000 0.950 74 T HN 0.476 nan 8.240 nan 0.000 0.450 75 V N 3.424 123.237 119.914 -0.169 0.000 2.769 75 V HA 0.800 4.919 4.120 -0.000 0.000 0.312 75 V C -2.449 173.559 176.094 -0.144 0.000 1.061 75 V CA -2.666 59.566 62.300 -0.113 0.000 0.931 75 V CB 1.873 33.667 31.823 -0.049 0.000 1.010 75 V HN 0.473 nan 8.190 nan 0.000 0.433 76 P HA 0.551 nan 4.420 nan 0.000 0.327 76 P C 0.332 177.614 177.300 -0.030 0.000 1.342 76 P CA 0.835 63.910 63.100 -0.041 0.000 0.761 76 P CB 0.406 32.088 31.700 -0.029 0.000 1.675 77 G N -2.721 106.071 108.800 -0.013 0.000 2.368 77 G HA2 0.110 4.070 3.960 -0.000 0.000 0.302 77 G HA3 0.110 4.070 3.960 -0.000 0.000 0.302 77 G C -3.103 171.797 174.900 0.000 0.000 1.329 77 G CA -0.858 44.237 45.100 -0.008 0.000 0.935 77 G HN 0.233 nan 8.290 nan 0.000 0.590 78 P HA 0.113 nan 4.420 nan 0.000 0.197 78 P C -0.189 177.113 177.300 0.004 0.000 1.121 78 P CA 0.772 63.873 63.100 0.002 0.000 1.318 78 P CB -0.339 31.362 31.700 0.003 0.000 1.634 79 E N 0.915 121.116 120.200 0.002 0.000 1.852 79 E HA 0.134 4.484 4.350 -0.000 0.000 0.276 79 E C 0.209 176.804 176.600 -0.008 0.000 1.163 79 E CA -0.170 56.230 56.400 -0.001 0.000 1.117 79 E CB 0.149 29.848 29.700 -0.001 0.000 1.124 79 E HN 0.200 nan 8.360 nan 0.000 0.458 80 S N 1.765 117.461 115.700 -0.007 0.000 2.554 80 S HA 0.074 4.544 4.470 -0.000 0.000 0.278 80 S C 0.316 174.903 174.600 -0.020 0.000 1.242 80 S CA -0.707 57.486 58.200 -0.012 0.000 1.051 80 S CB 0.756 63.951 63.200 -0.007 0.000 0.986 80 S HN 0.318 nan 8.310 nan 0.000 0.502 81 E N 2.891 123.072 120.200 -0.032 0.000 2.148 81 E HA 0.027 4.377 4.350 -0.000 0.000 0.308 81 E C -0.154 176.418 176.600 -0.046 0.000 1.278 81 E CA -0.074 56.296 56.400 -0.050 0.000 1.368 81 E CB -0.274 29.387 29.700 -0.065 0.000 1.229 81 E HN 0.584 nan 8.360 nan 0.000 0.494 82 D N 2.537 122.920 120.400 -0.028 0.000 2.462 82 D HA -0.177 4.463 4.640 -0.000 0.000 0.254 82 D C 0.669 176.960 176.300 -0.015 0.000 1.264 82 D CA 0.866 54.860 54.000 -0.010 0.000 1.027 82 D CB -0.205 40.603 40.800 0.014 0.000 0.954 82 D HN 0.479 nan 8.370 nan 0.000 0.488 83 R N -1.716 118.755 120.500 -0.047 0.000 2.979 83 R HA 0.370 4.710 4.340 -0.000 0.000 0.286 83 R C -3.091 173.155 176.300 -0.090 0.000 0.972 83 R CA -1.151 54.912 56.100 -0.062 0.000 0.828 83 R CB 0.133 30.376 30.300 -0.096 0.000 1.368 83 R HN -0.211 nan 8.270 nan 0.000 0.511 84 P HA 0.582 nan 4.420 nan 0.000 0.284 84 P C -0.788 176.430 177.300 -0.135 0.000 1.292 84 P CA -0.601 62.444 63.100 -0.092 0.000 0.800 84 P CB 1.101 32.766 31.700 -0.057 0.000 1.188 85 I N -1.151 119.350 120.570 -0.115 0.000 2.752 85 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 85 I C -0.394 175.664 176.117 -0.098 0.000 1.219 85 I CA -1.019 60.203 61.300 -0.130 0.000 1.030 85 I CB 2.300 40.216 38.000 -0.139 0.000 1.259 85 I HN 0.335 nan 8.210 nan 0.000 0.423 86 A N 7.204 129.967 122.820 -0.094 0.000 3.213 86 A HA 0.705 5.025 4.320 -0.000 0.000 0.308 86 A C -0.586 176.962 177.584 -0.060 0.000 1.177 86 A CA -0.137 51.858 52.037 -0.071 0.000 1.010 86 A CB -0.276 18.683 19.000 -0.067 0.000 1.092 86 A HN 0.533 nan 8.150 nan 0.000 0.583 87 L N 0.507 121.692 121.223 -0.062 0.000 2.376 87 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 87 L C 0.069 176.921 176.870 -0.029 0.000 0.987 87 L CA -0.526 54.296 54.840 -0.030 0.000 0.828 87 L CB 2.207 44.242 42.059 -0.039 0.000 1.249 87 L HN 0.312 nan 8.230 nan 0.000 0.409 88 A N 3.753 126.590 122.820 0.028 0.000 3.105 88 A HA 0.415 4.735 4.320 -0.000 0.000 0.336 88 A C 0.206 177.858 177.584 0.113 0.000 1.042 88 A CA -0.546 51.517 52.037 0.042 0.000 0.851 88 A CB 0.198 19.205 19.000 0.011 0.000 1.068 88 A HN 0.829 nan 8.150 nan 0.000 0.477 89 R N 0.605 121.278 120.500 0.288 0.000 3.856 89 R HA -0.193 4.147 4.340 -0.000 0.000 0.090 89 R C 0.887 177.231 176.300 0.074 0.000 0.558 89 R CA 1.482 57.757 56.100 0.292 0.000 0.705 89 R CB 0.180 30.643 30.300 0.272 0.000 1.208 89 R HN 0.811 nan 8.270 nan 0.000 0.192 90 T N 0.611 115.174 114.554 0.015 0.000 3.105 90 T HA 0.499 4.849 4.350 -0.000 0.000 0.253 90 T C 0.337 174.977 174.700 -0.100 0.000 1.047 90 T CA 0.125 62.215 62.100 -0.017 0.000 0.944 90 T CB 0.714 69.591 68.868 0.016 0.000 1.016 90 T HN 0.628 nan 8.240 nan 0.000 0.544 91 A N 0.725 123.440 122.820 -0.174 0.000 2.552 91 A HA 0.772 5.092 4.320 -0.000 0.000 0.288 91 A C 0.934 178.355 177.584 -0.271 0.000 1.193 91 A CA -0.237 51.569 52.037 -0.385 0.000 0.713 91 A CB 0.901 19.308 19.000 -0.987 0.000 1.305 91 A HN 0.476 nan 8.150 nan 0.000 0.424 92 V N -1.979 117.747 119.914 -0.312 0.000 2.672 92 V HA 0.198 4.318 4.120 -0.000 0.000 0.242 92 V C 0.929 176.961 176.094 -0.103 0.000 1.059 92 V CA 1.413 63.614 62.300 -0.165 0.000 1.081 92 V CB -0.969 30.772 31.823 -0.136 0.000 0.752 92 V HN 1.072 nan 8.190 nan 0.000 0.472 93 S N 0.101 115.731 115.700 -0.117 0.000 2.632 93 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 93 S C -0.074 174.574 174.600 0.080 0.000 1.260 93 S CA -0.582 57.618 58.200 -0.000 0.000 1.010 93 S CB 0.893 64.112 63.200 0.032 0.000 0.965 93 S HN 0.561 nan 8.310 nan 0.000 0.534 94 E N 0.132 120.383 120.200 0.085 0.000 2.537 94 E HA 0.241 4.590 4.350 -0.000 0.000 0.269 94 E C 1.352 178.031 176.600 0.132 0.000 1.038 94 E CA 1.243 57.702 56.400 0.097 0.000 0.977 94 E CB -0.109 29.633 29.700 0.071 0.000 0.973 94 E HN 1.002 nan 8.360 nan 0.000 0.456 95 G N 2.754 111.618 108.800 0.106 0.000 4.365 95 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.214 95 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.214 95 G C 0.239 175.157 174.900 0.029 0.000 1.450 95 G CA 0.010 45.148 45.100 0.064 0.000 0.937 95 G HN 0.510 nan 8.290 nan 0.000 0.625 96 F N 3.447 123.329 119.950 -0.113 0.000 2.357 96 F HA 0.215 4.742 4.527 -0.000 0.000 0.254 96 F C -0.758 174.853 175.800 -0.315 0.000 0.844 96 F CA 0.991 58.888 58.000 -0.173 0.000 1.078 96 F CB -0.207 38.697 39.000 -0.160 0.000 0.879 96 F HN 0.220 nan 8.300 nan 0.000 0.653 97 P HA 0.060 nan 4.420 nan 0.000 0.271 97 P C -1.008 176.123 177.300 -0.282 0.000 1.244 97 P CA 0.235 63.268 63.100 -0.111 0.000 0.793 97 P CB 0.398 32.098 31.700 0.001 0.000 0.984 98 H N -0.365 118.742 119.070 0.062 0.000 2.607 98 H HA 0.377 4.933 4.556 -0.000 0.000 0.248 98 H C -0.189 175.153 175.328 0.024 0.000 1.355 98 H CA -0.683 55.388 56.048 0.038 0.000 1.524 98 H CB 0.493 30.266 29.762 0.019 0.000 1.563 98 H HN 0.457 nan 8.280 nan 0.000 0.509 99 A N 3.844 126.730 122.820 0.110 0.000 2.609 99 A HA 0.098 4.418 4.320 -0.000 0.000 0.232 99 A C -2.033 175.574 177.584 0.038 0.000 1.041 99 A CA -0.410 51.667 52.037 0.066 0.000 0.753 99 A CB -0.158 18.869 19.000 0.045 0.000 0.966 99 A HN 0.286 nan 8.150 nan 0.000 0.510 100 P HA 0.142 nan 4.420 nan 0.000 0.272 100 P C 1.214 178.488 177.300 -0.044 0.000 1.230 100 P CA 0.402 63.475 63.100 -0.046 0.000 0.788 100 P CB 0.593 32.222 31.700 -0.118 0.000 0.949 101 T N -1.480 113.043 114.554 -0.053 0.000 2.735 101 T HA 0.089 4.439 4.350 -0.000 0.000 0.256 101 T C 1.326 175.997 174.700 -0.049 0.000 1.042 101 T CA 1.420 63.495 62.100 -0.043 0.000 1.147 101 T CB -0.933 67.910 68.868 -0.041 0.000 0.865 101 T HN 0.451 nan 8.240 nan 0.000 0.421 102 G N 0.478 109.239 108.800 -0.065 0.000 2.524 102 G HA2 0.253 4.213 3.960 -0.000 0.000 0.172 102 G HA3 0.253 4.213 3.960 -0.000 0.000 0.172 102 G C -0.955 173.884 174.900 -0.101 0.000 1.636 102 G CA -0.022 45.038 45.100 -0.066 0.000 0.732 102 G HN 0.461 nan 8.290 nan 0.000 0.753 103 D N 1.846 122.186 120.400 -0.101 0.000 2.412 103 D HA 0.290 4.930 4.640 -0.000 0.000 0.224 103 D C -1.318 174.879 176.300 -0.173 0.000 1.093 103 D CA -1.783 52.133 54.000 -0.140 0.000 0.850 103 D CB 2.540 43.282 40.800 -0.097 0.000 1.046 103 D HN -0.018 nan 8.370 nan 0.000 0.507 104 P HA -0.166 nan 4.420 nan 0.000 0.217 104 P C 1.596 178.764 177.300 -0.219 0.000 1.150 104 P CA 1.049 63.971 63.100 -0.296 0.000 0.832 104 P CB 0.417 31.754 31.700 -0.604 0.000 0.787 105 M N -0.148 119.288 119.600 -0.274 0.000 2.074 105 M HA -0.080 4.400 4.480 -0.000 0.000 0.258 105 M C 2.458 178.632 176.300 -0.210 0.000 1.083 105 M CA 1.916 57.015 55.300 -0.336 0.000 1.128 105 M CB -0.960 31.285 32.600 -0.591 0.000 1.301 105 M HN -0.218 nan 8.290 nan 0.000 0.417 106 K N 0.700 121.007 120.400 -0.155 0.000 2.001 106 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 106 K C 1.689 178.358 176.600 0.114 0.000 1.050 106 K CA 1.798 58.093 56.287 0.013 0.000 0.934 106 K CB -0.509 32.001 32.500 0.016 0.000 0.718 106 K HN 0.287 nan 8.250 nan 0.000 0.443 107 D N -0.292 120.130 120.400 0.036 0.000 2.220 107 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 107 D C 0.794 177.133 176.300 0.065 0.000 1.001 107 D CA 1.664 55.685 54.000 0.035 0.000 0.875 107 D CB -0.271 40.502 40.800 -0.045 0.000 0.921 107 D HN 0.517 nan 8.370 nan 0.000 0.454 108 G N 0.100 108.958 108.800 0.096 0.000 2.643 108 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.280 108 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.280 108 G C 0.092 174.877 174.900 -0.191 0.000 1.120 108 G CA 0.286 45.419 45.100 0.054 0.000 1.165 108 G HN 0.594 nan 8.290 nan 0.000 0.540 109 V N -1.640 118.222 119.914 -0.087 0.000 3.156 109 V HA 1.002 5.122 4.120 -0.000 0.000 0.310 109 V C 1.714 177.809 176.094 0.002 0.000 1.234 109 V CA 0.433 62.682 62.300 -0.085 0.000 1.065 109 V CB 1.227 32.996 31.823 -0.090 0.000 1.088 109 V HN 2.400 nan 8.190 nan 0.000 0.451 110 G N 1.052 109.864 108.800 0.019 0.000 2.690 110 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.334 110 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.334 110 G C -0.472 174.472 174.900 0.073 0.000 1.250 110 G CA 1.155 46.303 45.100 0.079 0.000 0.994 110 G HN 1.043 nan 8.290 nan 0.000 0.549 111 P HA 0.157 nan 4.420 nan 0.000 0.222 111 P C 1.582 178.929 177.300 0.079 0.000 1.153 111 P CA 2.405 65.541 63.100 0.060 0.000 0.798 111 P CB -0.191 31.511 31.700 0.003 0.000 0.796 112 A N -0.150 122.736 122.820 0.109 0.000 2.218 112 A HA 0.145 4.465 4.320 -0.000 0.000 0.209 112 A C 1.101 178.773 177.584 0.146 0.000 1.168 112 A CA -0.008 52.095 52.037 0.110 0.000 0.804 112 A CB -0.972 18.055 19.000 0.044 0.000 0.834 112 A HN 0.129 nan 8.150 nan 0.000 0.482 113 S N 1.508 117.253 115.700 0.075 0.000 2.643 113 S HA 0.083 4.553 4.470 -0.000 0.000 0.310 113 S C 0.195 174.876 174.600 0.135 0.000 1.253 113 S CA 0.715 58.921 58.200 0.009 0.000 1.047 113 S CB -0.131 63.045 63.200 -0.039 0.000 0.767 113 S HN 0.678 nan 8.310 nan 0.000 0.498 114 W N 0.507 121.810 121.300 0.005 0.000 3.349 114 W HA 0.799 5.459 4.660 -0.000 0.000 0.325 114 W C -1.179 175.340 176.519 0.000 0.000 1.198 114 W CA -1.059 56.290 57.345 0.008 0.000 0.985 114 W CB 0.074 29.542 29.460 0.013 0.000 1.556 114 W HN 0.352 nan 8.180 nan 0.000 0.610 115 V N 0.561 120.766 119.914 0.485 0.000 3.158 115 V HA 0.693 4.813 4.120 -0.000 0.000 0.315 115 V C -0.141 176.140 176.094 0.313 0.000 1.148 115 V CA -0.997 61.458 62.300 0.258 0.000 1.042 115 V CB 1.212 33.125 31.823 0.149 0.000 1.101 115 V HN 0.703 nan 8.190 nan 0.000 0.448 116 A N 1.716 124.623 122.820 0.145 0.000 3.173 116 A HA 0.615 4.935 4.320 -0.000 0.000 0.304 116 A C 0.168 177.805 177.584 0.089 0.000 1.318 116 A CA -0.397 51.714 52.037 0.123 0.000 1.069 116 A CB -0.352 18.681 19.000 0.055 0.000 1.147 116 A HN 0.749 nan 8.150 nan 0.000 0.547 117 R N 0.649 121.209 120.500 0.099 0.000 2.711 117 R HA 0.499 4.839 4.340 -0.000 0.000 0.284 117 R C -0.281 176.050 176.300 0.053 0.000 0.968 117 R CA -0.982 55.157 56.100 0.064 0.000 0.924 117 R CB 1.660 31.995 30.300 0.059 0.000 1.162 117 R HN 0.588 nan 8.270 nan 0.000 0.465 118 R N 0.777 121.300 120.500 0.038 0.000 2.598 118 R HA -0.159 4.181 4.340 -0.000 0.000 0.266 118 R C -0.195 176.117 176.300 0.019 0.000 0.977 118 R CA 0.646 56.764 56.100 0.029 0.000 1.097 118 R CB 0.134 30.449 30.300 0.025 0.000 0.911 118 R HN 0.572 nan 8.270 nan 0.000 0.419 119 D N 3.069 123.478 120.400 0.014 0.000 2.845 119 D HA 0.242 4.882 4.640 -0.000 0.000 0.235 119 D C -0.874 175.426 176.300 -0.000 0.000 1.158 119 D CA 0.201 54.200 54.000 -0.001 0.000 0.990 119 D CB -0.108 40.691 40.800 -0.001 0.000 1.094 119 D HN 0.206 nan 8.370 nan 0.000 0.486 120 L N 1.260 122.485 121.223 0.003 0.000 2.540 120 L HA 0.543 4.883 4.340 -0.000 0.000 0.256 120 L C -2.513 174.365 176.870 0.012 0.000 1.001 120 L CA -2.023 52.823 54.840 0.009 0.000 0.843 120 L CB 2.976 45.046 42.059 0.018 0.000 1.436 120 L HN -0.023 nan 8.230 nan 0.000 0.410 121 P HA 0.177 nan 4.420 nan 0.000 0.292 121 P C -1.084 176.244 177.300 0.046 0.000 1.283 121 P CA -0.451 62.669 63.100 0.034 0.000 0.835 121 P CB 1.468 33.196 31.700 0.047 0.000 1.017 122 E N 2.155 122.386 120.200 0.052 0.000 2.459 122 E HA 0.090 4.440 4.350 -0.000 0.000 0.264 122 E C -0.732 175.910 176.600 0.071 0.000 1.055 122 E CA 0.015 56.448 56.400 0.055 0.000 0.957 122 E CB 0.199 29.933 29.700 0.056 0.000 0.952 122 E HN 0.394 nan 8.360 nan 0.000 0.448 123 L N 4.155 125.426 121.223 0.079 0.000 2.372 123 L HA 0.265 4.605 4.340 -0.000 0.000 0.274 123 L C -0.406 176.537 176.870 0.121 0.000 0.988 123 L CA -1.297 53.607 54.840 0.107 0.000 0.833 123 L CB 1.438 43.577 42.059 0.132 0.000 1.236 123 L HN 0.644 nan 8.230 nan 0.000 0.410 124 D N 1.910 122.385 120.400 0.125 0.000 2.335 124 D HA -0.005 4.634 4.640 -0.000 0.000 0.236 124 D C 1.369 177.752 176.300 0.138 0.000 1.297 124 D CA 0.073 54.142 54.000 0.115 0.000 0.906 124 D CB 0.685 41.578 40.800 0.155 0.000 1.164 124 D HN 0.563 nan 8.370 nan 0.000 0.469 125 G N -1.719 107.106 108.800 0.043 0.000 2.484 125 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 125 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 125 G C 1.186 176.147 174.900 0.102 0.000 1.130 125 G CA 0.562 45.679 45.100 0.029 0.000 0.784 125 G HN 0.622 nan 8.290 nan 0.000 0.543 126 H N -0.518 118.612 119.070 0.100 0.000 2.326 126 H HA 0.206 4.762 4.556 -0.000 0.000 0.301 126 H C 2.356 177.646 175.328 -0.064 0.000 1.081 126 H CA 1.465 57.539 56.048 0.043 0.000 1.334 126 H CB 0.325 30.124 29.762 0.062 0.000 1.385 126 H HN 0.468 nan 8.280 nan 0.000 0.504 127 G N -1.292 107.525 108.800 0.029 0.000 4.077 127 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.199 127 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.199 127 G C -0.243 174.531 174.900 -0.212 0.000 1.302 127 G CA -0.236 44.709 45.100 -0.258 0.000 0.918 127 G HN 0.256 nan 8.290 nan 0.000 0.369 128 H N 1.641 120.713 119.070 0.003 0.000 2.801 128 H HA 0.207 4.762 4.556 -0.000 0.000 0.377 128 H C 0.782 176.121 175.328 0.017 0.000 1.304 128 H CA 0.458 56.502 56.048 -0.006 0.000 1.451 128 H CB -0.006 29.747 29.762 -0.016 0.000 1.474 128 H HN 0.311 nan 8.280 nan 0.000 0.620 129 N N 0.757 119.550 118.700 0.155 0.000 2.283 129 N HA -0.103 4.637 4.740 -0.000 0.000 0.236 129 N C 1.253 176.829 175.510 0.110 0.000 1.252 129 N CA 0.440 53.552 53.050 0.102 0.000 0.856 129 N CB 0.795 39.329 38.487 0.079 0.000 1.099 129 N HN 0.554 nan 8.380 nan 0.000 0.444 130 K N 0.708 121.169 120.400 0.102 0.000 2.348 130 K HA 0.214 4.534 4.320 -0.000 0.000 0.194 130 K C -0.347 176.320 176.600 0.111 0.000 1.052 130 K CA 0.378 56.728 56.287 0.106 0.000 1.004 130 K CB 0.494 33.054 32.500 0.099 0.000 0.873 130 K HN 0.399 nan 8.250 nan 0.000 0.523 131 I N 2.691 123.338 120.570 0.127 0.000 2.354 131 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 131 I C -0.493 175.749 176.117 0.209 0.000 1.007 131 I CA -0.351 61.060 61.300 0.184 0.000 1.167 131 I CB 1.266 39.385 38.000 0.198 0.000 1.320 131 I HN 0.026 nan 8.210 nan 0.000 0.458 132 K N 7.353 127.843 120.400 0.151 0.000 2.352 132 K HA 0.659 4.979 4.320 -0.000 0.000 0.240 132 K C -2.699 173.777 176.600 -0.207 0.000 1.017 132 K CA -1.592 54.683 56.287 -0.021 0.000 0.851 132 K CB 3.013 35.419 32.500 -0.156 0.000 1.261 132 K HN 0.280 nan 8.250 nan 0.000 0.451 133 P HA 0.185 nan 4.420 nan 0.000 0.301 133 P C 0.072 176.999 177.300 -0.621 0.000 1.337 133 P CA -0.483 61.863 63.100 -1.256 0.000 0.889 133 P CB 1.508 32.041 31.700 -1.944 0.000 1.050 134 M N 3.937 123.282 119.600 -0.424 0.000 2.106 134 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 134 M C 1.775 177.951 176.300 -0.207 0.000 1.068 134 M CA 2.221 57.392 55.300 -0.215 0.000 1.100 134 M CB -0.417 32.144 32.600 -0.065 0.000 1.351 134 M HN 0.304 nan 8.290 nan 0.000 0.404 135 K N -0.568 119.691 120.400 -0.235 0.000 2.589 135 K HA -0.076 4.243 4.320 -0.000 0.000 0.195 135 K C 0.862 177.349 176.600 -0.188 0.000 1.040 135 K CA 1.256 57.440 56.287 -0.172 0.000 0.950 135 K CB -0.263 32.141 32.500 -0.160 0.000 0.781 135 K HN 0.405 nan 8.250 nan 0.000 0.486 136 A N 0.178 122.845 122.820 -0.256 0.000 2.653 136 A HA 0.507 4.826 4.320 -0.000 0.000 0.248 136 A C 0.515 177.928 177.584 -0.285 0.000 1.211 136 A CA -0.093 51.798 52.037 -0.244 0.000 0.991 136 A CB 0.440 19.285 19.000 -0.259 0.000 1.252 136 A HN 0.332 nan 8.150 nan 0.000 0.593 137 A N 0.347 122.959 122.820 -0.345 0.000 2.406 137 A HA 0.547 4.866 4.320 -0.000 0.000 0.243 137 A C 0.889 178.232 177.584 -0.401 0.000 1.082 137 A CA 0.385 52.092 52.037 -0.549 0.000 0.786 137 A CB 0.039 18.537 19.000 -0.837 0.000 1.029 137 A HN 1.489 nan 8.150 nan 0.000 0.495 138 A N 1.261 123.822 122.820 -0.432 0.000 3.063 138 A HA 0.508 4.827 4.320 -0.000 0.000 0.263 138 A C 1.159 178.765 177.584 0.036 0.000 1.736 138 A CA 0.431 52.366 52.037 -0.170 0.000 1.408 138 A CB -1.583 17.334 19.000 -0.138 0.000 1.108 138 A HN 2.696 nan 8.150 nan 0.000 0.621 139 G N 0.052 108.909 108.800 0.094 0.000 2.638 139 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.269 139 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.269 139 G C -0.631 174.591 174.900 0.536 0.000 1.141 139 G CA -0.558 44.688 45.100 0.243 0.000 1.081 139 G HN 0.426 nan 8.290 nan 0.000 0.527 140 F N 3.419 123.387 119.950 0.030 0.000 2.325 140 F HA 0.412 4.939 4.527 -0.000 0.000 0.369 140 F C 0.963 176.777 175.800 0.023 0.000 1.095 140 F CA -1.693 56.304 58.000 -0.004 0.000 1.082 140 F CB 0.700 39.668 39.000 -0.053 0.000 1.289 140 F HN 0.491 nan 8.300 nan 0.000 0.462 141 H N 1.172 120.272 119.070 0.049 0.000 2.472 141 H HA 0.544 5.100 4.556 -0.000 0.000 0.335 141 H C -0.706 174.608 175.328 -0.023 0.000 1.136 141 H CA -1.046 55.010 56.048 0.013 0.000 1.264 141 H CB 1.164 30.921 29.762 -0.008 0.000 1.486 141 H HN 0.176 nan 8.280 nan 0.000 0.517 142 V N 3.198 123.122 119.914 0.017 0.000 2.387 142 V HA 0.020 4.140 4.120 -0.000 0.000 0.260 142 V C 0.600 176.680 176.094 -0.023 0.000 1.054 142 V CA -0.354 61.922 62.300 -0.040 0.000 0.967 142 V CB 0.066 31.897 31.823 0.013 0.000 1.036 142 V HN 0.832 nan 8.190 nan 0.000 0.481 143 S N 4.460 120.097 115.700 -0.106 0.000 3.036 143 S HA 0.723 5.193 4.470 -0.000 0.000 0.301 143 S C 0.336 174.922 174.600 -0.022 0.000 1.205 143 S CA 0.157 58.338 58.200 -0.032 0.000 0.999 143 S CB 0.196 63.345 63.200 -0.085 0.000 1.337 143 S HN 1.980 nan 8.310 nan 0.000 0.515 144 A N 1.965 124.787 122.820 0.003 0.000 5.758 144 A HA 0.434 4.754 4.320 -0.000 0.000 0.387 144 A C 0.742 178.326 177.584 -0.001 0.000 1.945 144 A CA -0.169 51.868 52.037 0.001 0.000 0.586 144 A CB -1.858 17.138 19.000 -0.006 0.000 2.095 144 A HN 2.787 nan 8.150 nan 0.000 0.410 145 G N -0.985 107.815 108.800 0.001 0.000 2.642 145 G HA2 0.294 4.254 3.960 -0.000 0.000 0.231 145 G HA3 0.294 4.254 3.960 -0.000 0.000 0.231 145 G C -0.219 174.687 174.900 0.009 0.000 1.338 145 G CA 0.937 46.039 45.100 0.003 0.000 0.883 145 G HN 2.341 nan 8.290 nan 0.000 0.570 146 K N 0.847 121.254 120.400 0.012 0.000 2.459 146 K HA 0.335 4.655 4.320 -0.000 0.000 0.218 146 K C 0.529 177.143 176.600 0.022 0.000 1.067 146 K CA -0.504 55.793 56.287 0.017 0.000 1.045 146 K CB -0.312 32.199 32.500 0.017 0.000 1.623 146 K HN 0.627 nan 8.250 nan 0.000 0.509 147 N N 4.431 123.145 118.700 0.024 0.000 2.276 147 N HA -0.085 4.655 4.740 -0.000 0.000 0.279 147 N C -1.540 173.990 175.510 0.033 0.000 1.379 147 N CA -0.519 52.548 53.050 0.030 0.000 0.886 147 N CB 0.914 39.420 38.487 0.031 0.000 1.199 147 N HN 0.420 nan 8.380 nan 0.000 0.493 148 P HA 0.023 nan 4.420 nan 0.000 0.240 148 P C 0.668 177.994 177.300 0.044 0.000 1.190 148 P CA 0.139 63.265 63.100 0.043 0.000 0.781 148 P CB 0.285 32.016 31.700 0.052 0.000 0.931 149 I N 1.349 121.946 120.570 0.046 0.000 3.138 149 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 149 I C 1.262 177.399 176.117 0.032 0.000 1.194 149 I CA 1.630 62.956 61.300 0.042 0.000 1.392 149 I CB -1.139 36.884 38.000 0.038 0.000 1.476 149 I HN 0.245 nan 8.210 nan 0.000 0.579 150 G N 5.089 113.908 108.800 0.031 0.000 2.183 150 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.168 150 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.168 150 G C -0.066 174.846 174.900 0.021 0.000 1.008 150 G CA -0.760 44.353 45.100 0.023 0.000 0.677 150 G HN 0.435 nan 8.290 nan 0.000 0.498 151 L N 2.220 123.459 121.223 0.027 0.000 2.265 151 L HA 0.370 4.709 4.340 -0.000 0.000 0.288 151 L C -1.683 175.199 176.870 0.021 0.000 1.058 151 L CA -2.013 52.843 54.840 0.025 0.000 0.809 151 L CB 1.209 43.288 42.059 0.034 0.000 1.179 151 L HN -0.063 nan 8.230 nan 0.000 0.429 152 P HA 0.017 nan 4.420 nan 0.000 0.252 152 P C -0.048 177.255 177.300 0.004 0.000 1.694 152 P CA -0.118 62.981 63.100 -0.001 0.000 1.163 152 P CB 0.019 31.716 31.700 -0.004 0.000 1.934 153 V N 4.388 124.305 119.914 0.006 0.000 2.557 153 V HA -0.037 4.083 4.120 -0.000 0.000 0.301 153 V C 1.368 177.461 176.094 -0.003 0.000 1.026 153 V CA 0.475 62.790 62.300 0.025 0.000 1.137 153 V CB -0.419 31.426 31.823 0.037 0.000 0.917 153 V HN 0.485 nan 8.190 nan 0.000 0.484 154 R N 3.218 123.761 120.500 0.072 0.000 2.758 154 R HA 0.676 5.016 4.340 -0.000 0.000 0.265 154 R C 0.448 176.866 176.300 0.196 0.000 1.016 154 R CA -0.097 56.059 56.100 0.093 0.000 1.040 154 R CB 1.697 32.072 30.300 0.125 0.000 1.152 154 R HN 0.796 nan 8.270 nan 0.000 0.503 155 G N -0.382 108.534 108.800 0.195 0.000 2.606 155 G HA2 0.197 4.156 3.960 -0.000 0.000 0.262 155 G HA3 0.197 4.156 3.960 -0.000 0.000 0.262 155 G C 0.715 175.798 174.900 0.306 0.000 1.394 155 G CA -0.146 45.130 45.100 0.294 0.000 1.044 155 G HN 0.882 nan 8.290 nan 0.000 0.553 156 C N -1.506 117.935 119.300 0.235 0.000 2.551 156 C HA 0.212 4.672 4.460 -0.000 0.000 0.277 156 C C 1.651 176.756 174.990 0.192 0.000 1.349 156 C CA 0.915 60.090 59.018 0.263 0.000 1.750 156 C CB -0.460 27.358 27.740 0.130 0.000 2.058 156 C HN 0.685 nan 8.230 nan 0.000 0.518 157 D N 1.469 121.960 120.400 0.152 0.000 2.319 157 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 157 D C 0.326 176.679 176.300 0.089 0.000 1.094 157 D CA 0.110 54.174 54.000 0.107 0.000 0.856 157 D CB -0.433 40.424 40.800 0.095 0.000 0.915 157 D HN 0.706 nan 8.370 nan 0.000 0.517 158 L N -0.176 121.108 121.223 0.102 0.000 3.000 158 L HA -0.232 4.108 4.340 -0.000 0.000 0.682 158 L C -0.556 176.343 176.870 0.049 0.000 1.047 158 L CA 0.391 55.272 54.840 0.068 0.000 1.334 158 L CB -1.553 40.530 42.059 0.041 0.000 1.859 158 L HN 0.302 nan 8.230 nan 0.000 0.890 159 E N 2.114 122.340 120.200 0.044 0.000 2.392 159 E HA 0.575 4.925 4.350 -0.000 0.000 0.281 159 E C -0.969 175.620 176.600 -0.019 0.000 1.088 159 E CA -0.829 55.578 56.400 0.012 0.000 0.850 159 E CB 1.233 30.942 29.700 0.015 0.000 1.267 159 E HN 0.248 nan 8.360 nan 0.000 0.438 160 I N 2.088 122.633 120.570 -0.043 0.000 2.662 160 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 160 I C 0.778 176.803 176.117 -0.155 0.000 1.046 160 I CA 0.396 61.650 61.300 -0.077 0.000 1.361 160 I CB 1.035 39.002 38.000 -0.055 0.000 1.429 160 I HN 0.792 nan 8.210 nan 0.000 0.558 161 A N 3.359 126.031 122.820 -0.245 0.000 2.644 161 A HA 0.603 4.922 4.320 -0.000 0.000 0.193 161 A C 0.511 177.895 177.584 -0.334 0.000 1.464 161 A CA 0.464 52.255 52.037 -0.410 0.000 1.095 161 A CB 0.481 18.918 19.000 -0.938 0.000 1.405 161 A HN 1.008 nan 8.150 nan 0.000 0.558 162 G N 0.300 108.973 108.800 -0.211 0.000 2.358 162 G HA2 0.437 4.397 3.960 -0.000 0.000 0.303 162 G HA3 0.437 4.397 3.960 -0.000 0.000 0.303 162 G C -1.224 173.638 174.900 -0.063 0.000 1.537 162 G CA -0.270 44.756 45.100 -0.123 0.000 0.928 162 G HN 0.699 nan 8.290 nan 0.000 0.656 163 K N -0.437 119.947 120.400 -0.026 0.000 2.166 163 K HA 0.801 5.121 4.320 -0.000 0.000 0.245 163 K C -0.311 176.305 176.600 0.026 0.000 0.967 163 K CA -0.978 55.310 56.287 0.001 0.000 0.863 163 K CB 2.429 34.930 32.500 0.003 0.000 1.107 163 K HN 0.320 nan 8.250 nan 0.000 0.436 164 V N 2.757 122.695 119.914 0.040 0.000 2.470 164 V HA -0.000 4.119 4.120 -0.000 0.000 0.276 164 V C 0.925 177.055 176.094 0.061 0.000 1.040 164 V CA -0.266 62.072 62.300 0.064 0.000 1.008 164 V CB 0.777 32.640 31.823 0.067 0.000 0.990 164 V HN 0.781 nan 8.190 nan 0.000 0.477 165 V N 0.426 120.386 119.914 0.078 0.000 3.528 165 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 165 V C 0.085 176.220 176.094 0.068 0.000 1.404 165 V CA 0.437 62.775 62.300 0.064 0.000 1.065 165 V CB 0.266 32.124 31.823 0.057 0.000 0.904 165 V HN 0.844 nan 8.190 nan 0.000 0.435 166 D N -1.057 119.405 120.400 0.104 0.000 2.807 166 D HA 0.473 5.113 4.640 -0.000 0.000 0.279 166 D C -1.646 174.749 176.300 0.159 0.000 1.247 166 D CA -0.407 53.642 54.000 0.081 0.000 0.749 166 D CB 1.508 42.321 40.800 0.021 0.000 1.264 166 D HN 0.144 nan 8.370 nan 0.000 0.421 167 I N 1.166 121.793 120.570 0.096 0.000 2.498 167 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 167 I C -0.979 175.227 176.117 0.148 0.000 1.032 167 I CA -0.740 60.673 61.300 0.189 0.000 1.073 167 I CB 1.656 39.730 38.000 0.124 0.000 1.251 167 I HN 0.289 nan 8.210 nan 0.000 0.426 168 W N 6.473 127.843 121.300 0.117 0.000 2.376 168 W HA 0.610 5.270 4.660 -0.000 0.000 0.312 168 W C -0.099 176.499 176.519 0.131 0.000 1.060 168 W CA -0.731 56.691 57.345 0.128 0.000 1.221 168 W CB 1.460 31.035 29.460 0.191 0.000 1.281 168 W HN 0.217 nan 8.180 nan 0.000 0.456 169 V N 1.115 121.190 119.914 0.267 0.000 3.103 169 V HA 0.593 4.713 4.120 -0.000 0.000 0.318 169 V C -0.709 175.504 176.094 0.197 0.000 1.114 169 V CA -0.872 61.558 62.300 0.218 0.000 1.020 169 V CB 2.109 34.073 31.823 0.235 0.000 1.085 169 V HN 0.468 nan 8.190 nan 0.000 0.446 170 D N 1.419 121.923 120.400 0.172 0.000 2.168 170 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 170 D C 0.777 177.171 176.300 0.157 0.000 1.050 170 D CA -0.458 53.630 54.000 0.147 0.000 0.857 170 D CB 1.685 42.556 40.800 0.118 0.000 1.169 170 D HN 0.436 nan 8.370 nan 0.000 0.453 171 I N 4.782 125.433 120.570 0.135 0.000 2.332 171 I HA -0.098 4.072 4.170 -0.000 0.000 0.211 171 I C -0.662 175.562 176.117 0.179 0.000 1.055 171 I CA 0.373 61.770 61.300 0.161 0.000 1.366 171 I CB -2.576 35.492 38.000 0.115 0.000 1.173 171 I HN 0.487 nan 8.210 nan 0.000 0.400 172 P HA -0.156 nan 4.420 nan 0.000 0.231 172 P C 0.240 177.594 177.300 0.090 0.000 1.154 172 P CA 1.402 64.580 63.100 0.130 0.000 0.762 172 P CB -0.224 31.543 31.700 0.112 0.000 0.790 173 E N -0.029 120.226 120.200 0.092 0.000 3.385 173 E HA 0.060 4.410 4.350 -0.000 0.000 0.206 173 E C -0.046 176.599 176.600 0.074 0.000 0.997 173 E CA -0.298 56.141 56.400 0.065 0.000 1.278 173 E CB 0.173 29.907 29.700 0.056 0.000 1.165 173 E HN 0.360 nan 8.360 nan 0.000 0.452 174 Q N 1.436 121.291 119.800 0.092 0.000 3.553 174 Q HA -0.146 4.194 4.340 -0.000 0.000 0.363 174 Q C -0.097 175.932 176.000 0.048 0.000 1.136 174 Q CA 0.881 56.740 55.803 0.094 0.000 1.269 174 Q CB -0.526 28.219 28.738 0.011 0.000 0.995 174 Q HN 0.320 nan 8.270 nan 0.000 0.442 175 M N 0.682 120.325 119.600 0.072 0.000 2.365 175 M HA 0.400 4.880 4.480 -0.000 0.000 0.288 175 M C -1.457 174.873 176.300 0.049 0.000 1.152 175 M CA -0.448 54.874 55.300 0.037 0.000 0.948 175 M CB 2.159 34.769 32.600 0.017 0.000 1.729 175 M HN 0.533 nan 8.290 nan 0.000 0.487 176 A N 4.180 127.017 122.820 0.028 0.000 2.553 176 A HA 0.165 4.485 4.320 -0.000 0.000 0.258 176 A C 0.410 177.980 177.584 -0.023 0.000 1.069 176 A CA 0.595 52.650 52.037 0.030 0.000 0.767 176 A CB -0.093 18.913 19.000 0.010 0.000 0.997 176 A HN 1.008 nan 8.150 nan 0.000 0.512 177 R N 1.031 121.529 120.500 -0.003 0.000 2.310 177 R HA 0.342 4.682 4.340 -0.000 0.000 0.199 177 R C -0.830 175.127 176.300 -0.572 0.000 0.891 177 R CA 0.509 56.488 56.100 -0.202 0.000 1.060 177 R CB 0.521 30.824 30.300 0.005 0.000 1.188 177 R HN 0.665 nan 8.270 nan 0.000 0.607 178 F N -0.191 119.835 119.950 0.128 0.000 2.711 178 F HA 0.480 5.006 4.527 -0.000 0.000 0.313 178 F C -1.270 174.628 175.800 0.164 0.000 1.141 178 F CA -0.939 57.102 58.000 0.069 0.000 0.941 178 F CB 1.548 40.482 39.000 -0.110 0.000 1.349 178 F HN -0.308 nan 8.300 nan 0.000 0.464 179 L N 1.277 122.708 121.223 0.347 0.000 2.439 179 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 179 L C -0.727 176.276 176.870 0.221 0.000 0.972 179 L CA -0.611 54.398 54.840 0.282 0.000 0.836 179 L CB 2.044 44.212 42.059 0.180 0.000 1.255 179 L HN 0.549 nan 8.230 nan 0.000 0.404 180 E N 2.068 122.449 120.200 0.303 0.000 2.331 180 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 180 E C -1.355 175.330 176.600 0.142 0.000 1.036 180 E CA -0.482 56.053 56.400 0.225 0.000 0.864 180 E CB 1.691 31.617 29.700 0.377 0.000 1.035 180 E HN 0.346 nan 8.360 nan 0.000 0.408 181 V N 4.448 124.417 119.914 0.091 0.000 2.532 181 V HA 0.088 4.208 4.120 -0.000 0.000 0.294 181 V C -0.471 175.643 176.094 0.033 0.000 1.036 181 V CA -0.779 61.558 62.300 0.061 0.000 0.876 181 V CB 1.539 33.400 31.823 0.063 0.000 1.012 181 V HN 0.741 nan 8.190 nan 0.000 0.432 182 E N 4.999 125.213 120.200 0.022 0.000 2.328 182 E HA 0.267 4.616 4.350 -0.000 0.000 0.265 182 E C -0.103 176.485 176.600 -0.020 0.000 1.057 182 E CA -0.184 56.220 56.400 0.007 0.000 0.916 182 E CB 0.595 30.300 29.700 0.008 0.000 0.993 182 E HN 0.573 nan 8.360 nan 0.000 0.446 183 L N 3.803 125.012 121.223 -0.022 0.000 2.636 183 L HA 0.082 4.422 4.340 -0.000 0.000 0.163 183 L C 1.729 178.572 176.870 -0.045 0.000 1.052 183 L CA -0.388 54.423 54.840 -0.049 0.000 1.170 183 L CB -0.286 41.759 42.059 -0.023 0.000 1.864 183 L HN 0.487 nan 8.230 nan 0.000 0.472 184 K N 0.446 120.819 120.400 -0.044 0.000 2.362 184 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 184 K C 0.783 177.372 176.600 -0.018 0.000 1.046 184 K CA 1.135 57.402 56.287 -0.033 0.000 0.952 184 K CB -0.157 32.327 32.500 -0.028 0.000 0.753 184 K HN 0.655 nan 8.250 nan 0.000 0.466 185 D N -2.008 118.385 120.400 -0.012 0.000 2.623 185 D HA 0.155 4.795 4.640 -0.000 0.000 0.252 185 D C 0.529 176.826 176.300 -0.005 0.000 1.294 185 D CA 0.256 54.252 54.000 -0.007 0.000 0.824 185 D CB 0.023 40.822 40.800 -0.003 0.000 1.070 185 D HN 0.195 nan 8.370 nan 0.000 0.487 186 G N 1.455 110.252 108.800 -0.006 0.000 2.168 186 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 186 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 186 G C 0.279 175.181 174.900 0.002 0.000 0.997 186 G CA 0.601 45.700 45.100 -0.002 0.000 0.708 186 G HN 0.735 nan 8.290 nan 0.000 0.520 187 S N -0.109 115.591 115.700 0.001 0.000 2.462 187 S HA 0.694 5.164 4.470 -0.000 0.000 0.294 187 S C 0.192 174.795 174.600 0.005 0.000 1.144 187 S CA 0.354 58.555 58.200 0.002 0.000 1.088 187 S CB 1.874 65.073 63.200 -0.002 0.000 1.009 187 S HN 1.427 nan 8.310 nan 0.000 0.484 188 T N 2.045 116.604 114.554 0.010 0.000 2.794 188 T HA 0.512 4.862 4.350 -0.000 0.000 0.296 188 T C -0.086 174.606 174.700 -0.014 0.000 0.949 188 T CA -0.811 61.299 62.100 0.016 0.000 1.101 188 T CB 0.270 69.166 68.868 0.047 0.000 0.905 188 T HN 0.590 nan 8.240 nan 0.000 0.516 189 R N 2.245 122.737 120.500 -0.013 0.000 2.902 189 R HA 0.681 5.020 4.340 -0.000 0.000 0.258 189 R C -0.628 175.620 176.300 -0.087 0.000 1.071 189 R CA -1.095 54.974 56.100 -0.051 0.000 1.024 189 R CB 1.664 31.968 30.300 0.008 0.000 1.184 189 R HN 0.707 nan 8.270 nan 0.000 0.492 190 L N 1.945 123.065 121.223 -0.171 0.000 2.385 190 L HA 0.560 4.899 4.340 -0.000 0.000 0.273 190 L C -0.685 176.108 176.870 -0.128 0.000 0.990 190 L CA -0.602 54.088 54.840 -0.250 0.000 0.821 190 L CB 1.913 43.633 42.059 -0.565 0.000 1.279 190 L HN 0.227 nan 8.230 nan 0.000 0.412 191 L N 4.018 125.279 121.223 0.064 0.000 2.365 191 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 191 L C -2.253 174.876 176.870 0.432 0.000 1.000 191 L CA -1.738 53.210 54.840 0.181 0.000 0.819 191 L CB 2.655 44.790 42.059 0.127 0.000 1.284 191 L HN 0.289 nan 8.230 nan 0.000 0.418 192 P HA 0.037 nan 4.420 nan 0.000 0.252 192 P C 0.836 178.036 177.300 -0.166 0.000 1.694 192 P CA -0.010 63.123 63.100 0.055 0.000 1.163 192 P CB 0.328 32.096 31.700 0.114 0.000 1.934 193 M N 2.926 122.341 119.600 -0.309 0.000 2.492 193 M HA -0.375 4.105 4.480 -0.000 0.000 0.253 193 M C 0.746 176.967 176.300 -0.132 0.000 1.038 193 M CA 2.102 57.286 55.300 -0.193 0.000 1.046 193 M CB -1.031 31.410 32.600 -0.265 0.000 1.330 193 M HN 0.100 nan 8.290 nan 0.000 0.440 194 Q N -0.437 119.261 119.800 -0.170 0.000 2.271 194 Q HA 0.088 4.428 4.340 -0.000 0.000 0.206 194 Q C 0.036 176.000 176.000 -0.060 0.000 0.860 194 Q CA 0.561 56.304 55.803 -0.101 0.000 0.991 194 Q CB -0.361 28.313 28.738 -0.106 0.000 1.232 194 Q HN 0.517 nan 8.270 nan 0.000 0.410 195 M N -0.678 118.893 119.600 -0.048 0.000 5.144 195 M HA 0.104 4.584 4.480 -0.000 0.000 0.633 195 M C -1.222 175.061 176.300 -0.028 0.000 2.221 195 M CA 0.123 55.404 55.300 -0.031 0.000 0.439 195 M CB 0.668 33.253 32.600 -0.025 0.000 1.500 195 M HN 0.077 nan 8.290 nan 0.000 0.672 196 V N -1.758 118.146 119.914 -0.017 0.000 3.158 196 V HA 0.781 4.900 4.120 -0.000 0.000 0.311 196 V C -0.761 175.347 176.094 0.023 0.000 1.181 196 V CA -0.926 61.375 62.300 0.000 0.000 1.054 196 V CB 2.830 34.665 31.823 0.019 0.000 1.085 196 V HN 0.275 nan 8.190 nan 0.000 0.446 197 K N 1.156 121.591 120.400 0.057 0.000 2.668 197 K HA 0.664 4.984 4.320 -0.000 0.000 0.246 197 K C -1.577 175.070 176.600 0.079 0.000 0.976 197 K CA -0.462 55.868 56.287 0.072 0.000 0.902 197 K CB 2.042 34.604 32.500 0.102 0.000 1.172 197 K HN 0.725 nan 8.250 nan 0.000 0.452 198 V N 3.840 123.786 119.914 0.054 0.000 2.953 198 V HA 0.244 4.363 4.120 -0.000 0.000 0.304 198 V C 0.365 176.483 176.094 0.041 0.000 1.073 198 V CA -0.062 62.267 62.300 0.048 0.000 1.064 198 V CB 1.526 33.371 31.823 0.037 0.000 1.047 198 V HN 0.894 nan 8.190 nan 0.000 0.478 199 Q N 1.120 120.941 119.800 0.035 0.000 3.093 199 Q HA 0.279 4.619 4.340 -0.000 0.000 0.324 199 Q C 1.491 177.503 176.000 0.019 0.000 0.944 199 Q CA 0.036 55.853 55.803 0.025 0.000 0.741 199 Q CB 0.672 29.423 28.738 0.021 0.000 2.994 199 Q HN 0.729 nan 8.270 nan 0.000 0.323 200 S N 0.806 116.515 115.700 0.014 0.000 2.357 200 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 200 S C 1.197 175.805 174.600 0.013 0.000 1.031 200 S CA 1.714 59.921 58.200 0.011 0.000 0.982 200 S CB -0.261 62.943 63.200 0.007 0.000 0.853 200 S HN 0.690 nan 8.310 nan 0.000 0.458 201 N N 1.401 120.109 118.700 0.014 0.000 2.200 201 N HA 0.021 4.761 4.740 -0.000 0.000 0.233 201 N C 0.062 175.584 175.510 0.019 0.000 1.236 201 N CA -0.239 52.820 53.050 0.015 0.000 0.845 201 N CB 0.181 38.673 38.487 0.009 0.000 1.257 201 N HN 0.626 nan 8.380 nan 0.000 0.472 202 R N 1.163 121.676 120.500 0.022 0.000 2.494 202 R HA 0.687 5.027 4.340 -0.000 0.000 0.305 202 R C -0.701 175.631 176.300 0.054 0.000 0.959 202 R CA -0.684 55.435 56.100 0.032 0.000 0.864 202 R CB 1.849 32.163 30.300 0.023 0.000 1.159 202 R HN -0.195 nan 8.270 nan 0.000 0.446 203 V N 1.715 121.672 119.914 0.071 0.000 3.336 203 V HA 0.288 4.408 4.120 -0.000 0.000 0.304 203 V C -0.363 175.838 176.094 0.178 0.000 1.073 203 V CA -0.458 61.902 62.300 0.101 0.000 1.074 203 V CB 0.846 32.720 31.823 0.085 0.000 1.161 203 V HN 0.892 nan 8.190 nan 0.000 0.460 204 H N -0.714 118.387 119.070 0.052 0.000 3.087 204 H HA 0.538 5.094 4.556 -0.000 0.000 0.348 204 H C -1.530 173.844 175.328 0.078 0.000 1.092 204 H CA -0.504 55.583 56.048 0.064 0.000 1.285 204 H CB 1.697 31.487 29.762 0.047 0.000 1.875 204 H HN 0.339 nan 8.280 nan 0.000 0.512 205 V N 6.366 126.075 119.914 -0.341 0.000 2.318 205 V HA 0.126 4.245 4.120 -0.000 0.000 0.271 205 V C 1.385 177.162 176.094 -0.529 0.000 1.030 205 V CA -0.315 61.823 62.300 -0.269 0.000 0.844 205 V CB 0.984 32.786 31.823 -0.035 0.000 1.015 205 V HN 0.946 nan 8.190 nan 0.000 0.460 206 N N 3.635 122.104 118.700 -0.385 0.000 2.244 206 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 206 N C 1.865 177.306 175.510 -0.114 0.000 1.016 206 N CA 1.176 54.086 53.050 -0.233 0.000 0.866 206 N CB 0.268 38.719 38.487 -0.060 0.000 0.980 206 N HN 0.786 nan 8.380 nan 0.000 0.430 207 A N 1.301 124.060 122.820 -0.101 0.000 1.841 207 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 207 A C 1.127 178.676 177.584 -0.058 0.000 1.195 207 A CA 0.888 52.888 52.037 -0.062 0.000 0.611 207 A CB -0.370 18.599 19.000 -0.050 0.000 0.835 207 A HN 0.211 nan 8.150 nan 0.000 0.443 208 L N -1.160 119.995 121.223 -0.113 0.000 2.298 208 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 208 L C 0.157 177.008 176.870 -0.032 0.000 1.010 208 L CA -0.634 54.130 54.840 -0.126 0.000 0.812 208 L CB 1.810 43.683 42.059 -0.310 0.000 1.331 208 L HN 0.335 nan 8.230 nan 0.000 0.450 209 S N -2.004 113.732 115.700 0.059 0.000 2.638 209 S HA 0.320 4.790 4.470 -0.000 0.000 0.302 209 S C 0.806 175.709 174.600 0.504 0.000 1.096 209 S CA -0.063 58.298 58.200 0.268 0.000 0.953 209 S CB 1.655 64.955 63.200 0.166 0.000 1.107 209 S HN 0.814 nan 8.310 nan 0.000 0.503 210 S N 1.487 117.432 115.700 0.408 0.000 2.444 210 S HA -0.388 4.082 4.470 -0.000 0.000 0.274 210 S C 1.355 176.135 174.600 0.300 0.000 1.130 210 S CA 2.234 60.573 58.200 0.233 0.000 1.243 210 S CB -1.726 61.525 63.200 0.085 0.000 1.166 210 S HN 0.911 nan 8.310 nan 0.000 0.439 211 D N 2.336 122.865 120.400 0.215 0.000 2.178 211 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 211 D C 2.070 178.493 176.300 0.204 0.000 0.974 211 D CA 1.213 55.315 54.000 0.171 0.000 0.841 211 D CB -0.556 40.311 40.800 0.111 0.000 0.953 211 D HN 0.551 nan 8.370 nan 0.000 0.478 212 L N -0.642 120.711 121.223 0.218 0.000 2.622 212 L HA 0.042 4.382 4.340 -0.000 0.000 0.233 212 L C 1.772 178.686 176.870 0.073 0.000 1.156 212 L CA 0.145 55.075 54.840 0.151 0.000 0.866 212 L CB -0.582 41.541 42.059 0.107 0.000 0.980 212 L HN -0.179 nan 8.230 nan 0.000 0.448 213 F N 0.772 120.728 119.950 0.009 0.000 2.456 213 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 213 F C 2.576 178.335 175.800 -0.068 0.000 1.104 213 F CA 0.749 58.714 58.000 -0.058 0.000 1.435 213 F CB -0.521 38.453 39.000 -0.043 0.000 1.078 213 F HN 0.047 nan 8.300 nan 0.000 0.546 214 A N 0.440 123.361 122.820 0.168 0.000 1.865 214 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 214 A C 2.581 180.195 177.584 0.050 0.000 1.191 214 A CA 1.927 54.020 52.037 0.093 0.000 0.623 214 A CB -1.580 17.475 19.000 0.092 0.000 0.826 214 A HN 0.375 nan 8.150 nan 0.000 0.444 215 G N -0.487 108.367 108.800 0.091 0.000 2.535 215 G HA2 0.080 4.040 3.960 -0.000 0.000 0.218 215 G HA3 0.080 4.040 3.960 -0.000 0.000 0.218 215 G C 0.679 175.583 174.900 0.007 0.000 1.122 215 G CA 0.194 45.386 45.100 0.153 0.000 0.769 215 G HN 0.522 nan 8.290 nan 0.000 0.549 216 I N 2.177 122.545 120.570 -0.336 0.000 2.943 216 I HA 0.006 4.176 4.170 -0.000 0.000 0.296 216 I C -1.869 174.075 176.117 -0.289 0.000 1.220 216 I CA -1.244 59.700 61.300 -0.593 0.000 1.409 216 I CB 0.470 38.197 38.000 -0.454 0.000 1.374 216 I HN -0.024 nan 8.210 nan 0.000 0.545 217 P HA 0.089 nan 4.420 nan 0.000 0.269 217 P C -0.456 176.722 177.300 -0.203 0.000 1.215 217 P CA 0.024 63.018 63.100 -0.177 0.000 0.780 217 P CB 0.649 32.229 31.700 -0.199 0.000 0.898 218 T N -0.671 113.783 114.554 -0.167 0.000 2.888 218 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 218 T C 0.824 175.427 174.700 -0.162 0.000 1.063 218 T CA -1.024 60.977 62.100 -0.166 0.000 1.010 218 T CB 0.434 69.232 68.868 -0.117 0.000 1.214 218 T HN 0.369 nan 8.240 nan 0.000 0.533 219 I N -0.471 120.003 120.570 -0.159 0.000 3.665 219 I HA 0.159 4.329 4.170 -0.000 0.000 0.224 219 I C 0.586 176.648 176.117 -0.093 0.000 1.375 219 I CA -0.315 60.902 61.300 -0.139 0.000 1.087 219 I CB -0.032 37.905 38.000 -0.106 0.000 1.499 219 I HN 0.990 nan 8.210 nan 0.000 0.808 220 K N 0.029 120.389 120.400 -0.066 0.000 3.066 220 K HA 0.430 4.750 4.320 -0.000 0.000 0.168 220 K C -0.380 176.208 176.600 -0.019 0.000 1.076 220 K CA -0.412 55.848 56.287 -0.044 0.000 1.082 220 K CB 0.108 32.577 32.500 -0.052 0.000 0.700 220 K HN 0.650 nan 8.250 nan 0.000 0.403 221 S N 1.754 117.453 115.700 -0.002 0.000 2.402 221 S HA 0.049 4.519 4.470 -0.000 0.000 0.308 221 S C -2.852 171.798 174.600 0.084 0.000 0.596 221 S CA -0.655 57.563 58.200 0.030 0.000 0.706 221 S CB 0.584 63.800 63.200 0.027 0.000 1.117 221 S HN 0.279 nan 8.310 nan 0.000 0.518 222 P HA 0.194 nan 4.420 nan 0.000 0.238 222 P C 0.616 178.096 177.300 0.300 0.000 1.714 222 P CA 0.268 63.511 63.100 0.237 0.000 0.908 222 P CB -0.884 30.916 31.700 0.167 0.000 1.893 223 T N -3.261 111.464 114.554 0.284 0.000 3.416 223 T HA 0.109 4.458 4.350 -0.000 0.000 0.298 223 T C -0.185 174.608 174.700 0.154 0.000 0.874 223 T CA -0.341 61.816 62.100 0.094 0.000 0.901 223 T CB -0.225 68.634 68.868 -0.016 0.000 1.215 223 T HN 0.334 nan 8.240 nan 0.000 0.677 224 E N 0.436 120.782 120.200 0.244 0.000 2.343 224 E HA 0.620 4.970 4.350 -0.000 0.000 0.286 224 E C -1.847 174.828 176.600 0.124 0.000 0.915 224 E CA -1.062 55.445 56.400 0.177 0.000 0.784 224 E CB 2.097 31.847 29.700 0.083 0.000 1.251 224 E HN 0.090 nan 8.360 nan 0.000 0.407 225 V N 2.328 122.293 119.914 0.084 0.000 2.588 225 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 225 V C 0.299 176.365 176.094 -0.047 0.000 1.042 225 V CA -0.382 61.884 62.300 -0.056 0.000 0.877 225 V CB 1.859 33.536 31.823 -0.243 0.000 0.996 225 V HN 0.901 nan 8.190 nan 0.000 0.425 226 T N 2.887 117.404 114.554 -0.061 0.000 2.899 226 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 226 T C 1.329 175.999 174.700 -0.050 0.000 1.033 226 T CA -0.349 61.727 62.100 -0.040 0.000 1.084 226 T CB 0.644 69.488 68.868 -0.039 0.000 0.979 226 T HN 0.415 nan 8.240 nan 0.000 0.532 227 L N 1.967 123.180 121.223 -0.017 0.000 1.990 227 L HA -0.067 4.272 4.340 -0.000 0.000 0.213 227 L C 2.612 179.471 176.870 -0.018 0.000 1.072 227 L CA 1.326 56.163 54.840 -0.005 0.000 0.755 227 L CB -1.149 40.919 42.059 0.014 0.000 0.889 227 L HN 0.632 nan 8.230 nan 0.000 0.432 228 L N 0.500 121.712 121.223 -0.017 0.000 1.965 228 L HA -0.298 4.042 4.340 -0.000 0.000 0.226 228 L C 2.507 179.325 176.870 -0.086 0.000 1.083 228 L CA 2.011 56.838 54.840 -0.022 0.000 0.790 228 L CB -0.877 41.168 42.059 -0.023 0.000 0.898 228 L HN 0.256 nan 8.230 nan 0.000 0.439 229 E N -0.585 119.536 120.200 -0.133 0.000 2.114 229 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 229 E C 2.030 178.507 176.600 -0.206 0.000 1.008 229 E CA 1.740 58.017 56.400 -0.203 0.000 0.810 229 E CB -0.293 29.284 29.700 -0.205 0.000 0.739 229 E HN 0.668 nan 8.360 nan 0.000 0.456 230 E N 0.697 120.798 120.200 -0.164 0.000 2.086 230 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 230 E C 1.800 178.361 176.600 -0.067 0.000 1.012 230 E CA 1.718 58.033 56.400 -0.143 0.000 0.812 230 E CB -0.133 29.532 29.700 -0.059 0.000 0.743 230 E HN 0.250 nan 8.360 nan 0.000 0.453 231 D N 0.351 120.740 120.400 -0.017 0.000 2.108 231 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 231 D C 1.812 178.134 176.300 0.036 0.000 0.995 231 D CA 1.315 55.350 54.000 0.058 0.000 0.834 231 D CB -0.107 40.773 40.800 0.133 0.000 0.967 231 D HN 0.051 nan 8.370 nan 0.000 0.446 232 K N 0.094 120.421 120.400 -0.121 0.000 2.030 232 K HA -0.231 4.088 4.320 -0.000 0.000 0.222 232 K C 2.233 178.756 176.600 -0.129 0.000 1.056 232 K CA 1.739 57.810 56.287 -0.360 0.000 0.957 232 K CB -0.557 31.547 32.500 -0.659 0.000 0.727 232 K HN 0.281 nan 8.250 nan 0.000 0.452 233 I N 0.795 121.273 120.570 -0.152 0.000 2.072 233 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 233 I C 2.646 178.759 176.117 -0.007 0.000 1.058 233 I CA 1.230 62.455 61.300 -0.126 0.000 1.320 233 I CB -1.196 36.665 38.000 -0.232 0.000 1.047 233 I HN 0.245 nan 8.210 nan 0.000 0.397 234 C N 1.851 121.159 119.300 0.014 0.000 2.336 234 C HA -0.234 4.226 4.460 -0.000 0.000 0.272 234 C C 3.066 178.120 174.990 0.106 0.000 1.160 234 C CA 1.219 60.288 59.018 0.085 0.000 1.783 234 C CB -2.133 25.673 27.740 0.110 0.000 2.050 234 C HN 0.786 nan 8.230 nan 0.000 0.443 235 G N -1.040 107.839 108.800 0.131 0.000 2.628 235 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.217 235 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.217 235 G C 1.254 176.280 174.900 0.209 0.000 1.240 235 G CA 1.446 46.650 45.100 0.175 0.000 0.792 235 G HN 0.538 nan 8.290 nan 0.000 0.593 236 Y N 1.562 121.902 120.300 0.067 0.000 1.967 236 Y HA -0.318 4.232 4.550 -0.000 0.000 0.260 236 Y C 3.022 178.927 175.900 0.007 0.000 1.181 236 Y CA 2.089 60.213 58.100 0.040 0.000 1.097 236 Y CB -0.985 37.462 38.460 -0.021 0.000 0.934 236 Y HN 0.054 nan 8.280 nan 0.000 0.492 237 V N 0.701 120.814 119.914 0.332 0.000 2.242 237 V HA -0.470 3.650 4.120 -0.000 0.000 0.257 237 V C 2.674 178.840 176.094 0.120 0.000 1.073 237 V CA 2.743 65.130 62.300 0.145 0.000 1.058 237 V CB -2.113 29.724 31.823 0.024 0.000 0.664 237 V HN 0.679 nan 8.190 nan 0.000 0.451 238 A N 0.636 123.515 122.820 0.099 0.000 1.848 238 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 238 A C 2.554 180.172 177.584 0.058 0.000 1.220 238 A CA 2.905 54.978 52.037 0.061 0.000 0.645 238 A CB -1.764 17.273 19.000 0.062 0.000 0.842 238 A HN 0.780 nan 8.150 nan 0.000 0.451 239 G N -0.918 107.931 108.800 0.082 0.000 2.785 239 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.225 239 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.225 239 G C 1.462 176.412 174.900 0.082 0.000 1.093 239 G CA 1.639 46.793 45.100 0.089 0.000 0.740 239 G HN 1.155 nan 8.290 nan 0.000 0.629 240 G N 0.245 109.092 108.800 0.080 0.000 2.559 240 G HA2 0.034 3.994 3.960 -0.000 0.000 0.216 240 G HA3 0.034 3.994 3.960 -0.000 0.000 0.216 240 G C 1.600 176.505 174.900 0.008 0.000 1.126 240 G CA 0.414 45.554 45.100 0.068 0.000 0.778 240 G HN 0.482 nan 8.290 nan 0.000 0.543 241 L N -0.665 120.543 121.223 -0.025 0.000 2.456 241 L HA 0.127 4.467 4.340 -0.000 0.000 0.224 241 L C 2.575 179.385 176.870 -0.099 0.000 1.148 241 L CA 0.631 55.441 54.840 -0.050 0.000 0.825 241 L CB -0.158 41.872 42.059 -0.048 0.000 0.937 241 L HN 0.333 nan 8.230 nan 0.000 0.450 242 M N -1.913 117.575 119.600 -0.186 0.000 2.999 242 M HA -0.012 4.468 4.480 -0.000 0.000 0.246 242 M C 1.616 177.749 176.300 -0.278 0.000 1.478 242 M CA 0.806 55.909 55.300 -0.328 0.000 1.243 242 M CB 0.316 32.538 32.600 -0.631 0.000 1.213 242 M HN -0.001 nan 8.290 nan 0.000 0.564 243 Y N -0.159 120.131 120.300 -0.017 0.000 2.546 243 Y HA 0.307 4.857 4.550 -0.000 0.000 0.287 243 Y C 1.622 177.517 175.900 -0.009 0.000 1.158 243 Y CA 0.568 58.658 58.100 -0.018 0.000 1.307 243 Y CB -0.425 38.014 38.460 -0.036 0.000 1.036 243 Y HN 0.306 nan 8.280 nan 0.000 0.532 244 A N -0.476 122.409 122.820 0.107 0.000 2.630 244 A HA 0.692 5.011 4.320 -0.000 0.000 0.290 244 A C 1.624 179.240 177.584 0.053 0.000 1.267 244 A CA 0.418 52.502 52.037 0.080 0.000 0.950 244 A CB -0.560 18.483 19.000 0.071 0.000 1.144 244 A HN 0.234 nan 8.150 nan 0.000 0.527 245 A N 0.316 123.160 122.820 0.040 0.000 2.220 245 A HA 0.339 4.659 4.320 -0.000 0.000 0.211 245 A C -0.483 177.121 177.584 0.033 0.000 1.176 245 A CA 0.426 52.479 52.037 0.027 0.000 0.834 245 A CB -0.601 18.399 19.000 -0.000 0.000 0.868 245 A HN 0.360 nan 8.150 nan 0.000 0.488 246 P HA 0.051 nan 4.420 nan 0.000 0.241 246 P C 0.911 178.236 177.300 0.041 0.000 1.191 246 P CA 0.913 64.037 63.100 0.039 0.000 0.771 246 P CB 0.223 31.949 31.700 0.043 0.000 0.929 247 K N -1.424 119.005 120.400 0.048 0.000 2.365 247 K HA 0.119 4.438 4.320 -0.000 0.000 0.195 247 K C 1.294 177.928 176.600 0.058 0.000 1.079 247 K CA -0.191 56.128 56.287 0.053 0.000 0.979 247 K CB 0.487 33.025 32.500 0.063 0.000 0.929 247 K HN 0.002 nan 8.250 nan 0.000 0.523 248 R N 0.000 120.536 120.500 0.059 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 248 R CA 0.000 56.141 56.100 0.068 0.000 0.921 248 R CB 0.000 30.344 30.300 0.074 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535