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 2ux4_1_H 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 LMYAAPKRKS V 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 0.000 176.312 176.300 0.020 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 4.047 125.282 121.223 0.020 0.000 2.079 12 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 12 L C 2.051 178.944 176.870 0.038 0.000 1.081 12 L CA 2.768 57.624 54.840 0.027 0.000 0.752 12 L CB -0.797 41.273 42.059 0.019 0.000 0.896 12 L HN 0.656 nan 8.230 nan 0.000 0.433 13 A N -1.366 121.474 122.820 0.035 0.000 1.930 13 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 13 A C 2.341 179.968 177.584 0.072 0.000 1.175 13 A CA 1.660 53.723 52.037 0.042 0.000 0.627 13 A CB -0.807 18.211 19.000 0.030 0.000 0.815 13 A HN 0.594 nan 8.150 nan 0.000 0.443 14 S N 0.072 115.815 115.700 0.072 0.000 2.406 14 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 14 S C 1.787 176.473 174.600 0.143 0.000 1.020 14 S CA 1.184 59.444 58.200 0.101 0.000 0.965 14 S CB -0.587 62.651 63.200 0.062 0.000 0.798 14 S HN 0.465 nan 8.310 nan 0.000 0.488 15 L N 2.480 123.769 121.223 0.109 0.000 2.046 15 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 15 L C 2.485 179.477 176.870 0.203 0.000 1.077 15 L CA 1.820 56.749 54.840 0.149 0.000 0.747 15 L CB -1.274 40.838 42.059 0.090 0.000 0.896 15 L HN 0.279 nan 8.230 nan 0.000 0.432 16 A N -0.678 122.226 122.820 0.140 0.000 1.930 16 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 16 A C 2.275 179.962 177.584 0.170 0.000 1.175 16 A CA 1.914 54.024 52.037 0.122 0.000 0.627 16 A CB -0.881 18.156 19.000 0.062 0.000 0.815 16 A HN 0.495 nan 8.150 nan 0.000 0.443 17 I N -1.864 118.825 120.570 0.198 0.000 2.286 17 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 17 I C 2.183 178.555 176.117 0.425 0.000 1.104 17 I CA 1.268 62.723 61.300 0.259 0.000 1.397 17 I CB -0.486 37.661 38.000 0.245 0.000 1.072 17 I HN 0.498 nan 8.210 nan 0.000 0.417 18 Y N 0.816 121.280 120.300 0.272 0.000 2.145 18 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 18 Y C 2.574 178.627 175.900 0.254 0.000 1.145 18 Y CA 2.115 60.378 58.100 0.272 0.000 1.148 18 Y CB -0.651 37.905 38.460 0.160 0.000 0.981 18 Y HN 0.181 nan 8.280 nan 0.000 0.507 19 S N 0.388 116.190 115.700 0.171 0.000 2.370 19 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 19 S C 1.771 176.412 174.600 0.069 0.000 1.033 19 S CA 1.488 59.722 58.200 0.055 0.000 1.011 19 S CB -0.970 62.305 63.200 0.124 0.000 0.852 19 S HN 0.609 nan 8.310 nan 0.000 0.457 20 F N 0.796 120.750 119.950 0.006 0.000 2.171 20 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 20 F C 1.784 177.559 175.800 -0.042 0.000 1.090 20 F CA 1.090 59.063 58.000 -0.044 0.000 1.293 20 F CB -0.374 38.514 39.000 -0.188 0.000 1.013 20 F HN 0.194 nan 8.300 nan 0.000 0.486 21 W N 0.348 121.694 121.300 0.077 0.000 2.388 21 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 21 W C 2.292 178.711 176.519 -0.167 0.000 1.212 21 W CA 1.096 58.422 57.345 -0.031 0.000 1.271 21 W CB -0.363 29.114 29.460 0.028 0.000 1.126 21 W HN 0.004 nan 8.180 nan 0.000 0.535 22 I N -0.936 119.626 120.570 -0.014 0.000 2.202 22 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 22 I C 2.308 178.365 176.117 -0.100 0.000 1.091 22 I CA 1.285 62.526 61.300 -0.098 0.000 1.368 22 I CB -0.719 37.164 38.000 -0.195 0.000 1.058 22 I HN -0.060 nan 8.210 nan 0.000 0.410 23 F N 1.282 121.079 119.950 -0.254 0.000 2.126 23 F HA -0.280 4.247 4.527 0.000 0.000 0.299 23 F C 2.128 177.729 175.800 -0.331 0.000 1.096 23 F CA 1.639 59.465 58.000 -0.290 0.000 1.255 23 F CB -0.283 38.513 39.000 -0.341 0.000 0.997 23 F HN -0.026 nan 8.300 nan 0.000 0.479 24 L N 0.779 121.630 121.223 -0.619 0.000 2.093 24 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 24 L C 2.471 179.158 176.870 -0.305 0.000 1.085 24 L CA 1.831 56.301 54.840 -0.617 0.000 0.755 24 L CB -1.314 40.413 42.059 -0.553 0.000 0.904 24 L HN 0.204 nan 8.230 nan 0.000 0.435 25 A N -0.519 122.214 122.820 -0.146 0.000 1.877 25 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 25 A C 2.347 179.903 177.584 -0.047 0.000 1.186 25 A CA 1.572 53.589 52.037 -0.033 0.000 0.620 25 A CB -1.584 17.413 19.000 -0.004 0.000 0.822 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 G N -0.336 108.376 108.800 -0.147 0.000 2.422 26 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 26 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 26 G C 1.515 176.359 174.900 -0.093 0.000 1.146 26 G CA 1.201 46.235 45.100 -0.111 0.000 0.769 26 G HN 0.493 nan 8.290 nan 0.000 0.547 27 L N 0.529 121.531 121.223 -0.369 0.000 2.046 27 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 27 L C 2.659 179.505 176.870 -0.040 0.000 1.077 27 L CA 1.358 56.015 54.840 -0.307 0.000 0.747 27 L CB -0.275 41.374 42.059 -0.684 0.000 0.896 27 L HN 0.244 nan 8.230 nan 0.000 0.432 28 I N -1.729 118.813 120.570 -0.047 0.000 2.286 28 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 28 I C 2.305 178.450 176.117 0.046 0.000 1.115 28 I CA 1.441 62.746 61.300 0.008 0.000 1.392 28 I CB -0.369 37.658 38.000 0.046 0.000 1.065 28 I HN 0.352 nan 8.210 nan 0.000 0.418 29 Y N 0.754 121.081 120.300 0.045 0.000 2.114 29 Y HA -0.392 4.158 4.550 0.000 0.000 0.284 29 Y C 2.639 178.564 175.900 0.041 0.000 1.143 29 Y CA 2.009 60.192 58.100 0.138 0.000 1.135 29 Y CB -0.692 37.858 38.460 0.151 0.000 0.980 29 Y HN 0.231 nan 8.280 nan 0.000 0.499 30 Y N 0.259 120.589 120.300 0.050 0.000 2.114 30 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 30 Y C 1.965 177.773 175.900 -0.153 0.000 1.165 30 Y CA 2.147 60.214 58.100 -0.055 0.000 1.148 30 Y CB -0.693 37.754 38.460 -0.021 0.000 0.972 30 Y HN 0.197 nan 8.280 nan 0.000 0.504 31 L N -0.190 120.862 121.223 -0.286 0.000 2.072 31 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 31 L C 2.615 179.230 176.870 -0.425 0.000 1.079 31 L CA 1.519 56.123 54.840 -0.393 0.000 0.752 31 L CB -0.634 41.333 42.059 -0.153 0.000 0.906 31 L HN 0.229 nan 8.230 nan 0.000 0.436 32 Q N 0.235 119.757 119.800 -0.463 0.000 2.084 32 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 32 Q C 2.220 177.830 176.000 -0.651 0.000 0.978 32 Q CA 2.672 58.086 55.803 -0.649 0.000 0.844 32 Q CB -0.531 27.529 28.738 -1.130 0.000 0.898 32 Q HN 0.589 nan 8.270 nan 0.000 0.426 33 T N -1.763 112.413 114.554 -0.630 0.000 2.821 33 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 33 T C 1.526 175.978 174.700 -0.413 0.000 1.046 33 T CA 1.163 62.961 62.100 -0.504 0.000 1.139 33 T CB -0.308 68.290 68.868 -0.449 0.000 0.871 33 T HN 0.174 nan 8.240 nan 0.000 0.454 34 E N 1.794 121.713 120.200 -0.469 0.000 2.160 34 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 34 E C 1.772 178.208 176.600 -0.272 0.000 0.991 34 E CA 0.693 56.857 56.400 -0.393 0.000 0.810 34 E CB -0.403 28.966 29.700 -0.552 0.000 0.742 34 E HN 0.621 nan 8.360 nan 0.000 0.466 35 N N -0.220 118.301 118.700 -0.298 0.000 2.383 35 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 35 N C 0.766 176.160 175.510 -0.193 0.000 1.141 35 N CA 0.124 53.050 53.050 -0.206 0.000 0.851 35 N CB 0.207 38.576 38.487 -0.196 0.000 0.976 35 N HN 0.185 nan 8.380 nan 0.000 0.465 36 M N -0.349 119.074 119.600 -0.295 0.000 2.475 36 M HA 0.188 4.668 4.480 -0.000 0.000 0.283 36 M C 1.031 177.250 176.300 -0.135 0.000 1.165 36 M CA 0.010 55.073 55.300 -0.396 0.000 0.976 36 M CB 0.453 32.574 32.600 -0.798 0.000 1.428 36 M HN -0.118 nan 8.290 nan 0.000 0.495 37 R N 0.690 121.151 120.500 -0.065 0.000 2.323 37 R HA 0.083 4.423 4.340 -0.000 0.000 0.198 37 R C -0.213 176.125 176.300 0.063 0.000 0.988 37 R CA 0.669 56.770 56.100 0.002 0.000 1.041 37 R CB 0.157 30.465 30.300 0.012 0.000 0.926 37 R HN 0.350 nan 8.270 nan 0.000 0.476 38 E N -0.919 119.341 120.200 0.101 0.000 2.331 38 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 38 E C 0.021 176.718 176.600 0.162 0.000 0.895 38 E CA -0.240 56.222 56.400 0.104 0.000 0.753 38 E CB 2.062 31.797 29.700 0.058 0.000 1.216 38 E HN 0.108 nan 8.360 nan 0.000 0.434 39 G N 1.349 110.191 108.800 0.070 0.000 2.205 39 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 39 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 39 G C -0.413 174.380 174.900 -0.179 0.000 0.980 39 G CA 0.413 45.481 45.100 -0.054 0.000 0.632 39 G HN 0.393 nan 8.290 nan 0.000 0.533 40 Y N 0.726 121.014 120.300 -0.021 0.000 2.487 40 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 40 Y C -1.874 174.020 175.900 -0.011 0.000 1.076 40 Y CA -2.351 55.740 58.100 -0.016 0.000 1.115 40 Y CB 1.459 39.908 38.460 -0.019 0.000 1.235 40 Y HN -0.037 nan 8.280 nan 0.000 0.468 41 P HA 0.167 nan 4.420 nan 0.000 0.274 41 P C -0.599 176.694 177.300 -0.012 0.000 1.237 41 P CA -0.416 62.765 63.100 0.135 0.000 0.793 41 P CB 0.615 32.364 31.700 0.083 0.000 0.977 42 L N 1.060 122.260 121.223 -0.039 0.000 2.482 42 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 42 L C 0.998 177.828 176.870 -0.066 0.000 1.228 42 L CA 0.638 55.399 54.840 -0.131 0.000 0.827 42 L CB -0.111 41.896 42.059 -0.087 0.000 1.099 42 L HN 0.409 nan 8.230 nan 0.000 0.494 43 E N 0.707 120.859 120.200 -0.080 0.000 2.369 43 E HA 0.347 4.697 4.350 -0.000 0.000 0.270 43 E C -1.145 175.429 176.600 -0.042 0.000 0.909 43 E CA -0.970 55.398 56.400 -0.055 0.000 0.775 43 E CB 1.819 31.479 29.700 -0.068 0.000 1.270 43 E HN 0.511 nan 8.360 nan 0.000 0.445 44 N N 1.014 119.697 118.700 -0.028 0.000 2.434 44 N HA 0.046 4.786 4.740 -0.000 0.000 0.266 44 N C 0.405 175.899 175.510 -0.027 0.000 1.223 44 N CA -0.013 53.028 53.050 -0.014 0.000 0.972 44 N CB 0.655 39.140 38.487 -0.003 0.000 1.207 44 N HN 0.508 nan 8.380 nan 0.000 0.525 45 E N -0.059 120.136 120.200 -0.008 0.000 2.455 45 E HA -0.189 4.161 4.350 -0.000 0.000 0.202 45 E C -0.010 176.547 176.600 -0.071 0.000 1.045 45 E CA 0.897 57.274 56.400 -0.037 0.000 0.872 45 E CB -0.066 29.676 29.700 0.070 0.000 0.792 45 E HN 0.529 nan 8.360 nan 0.000 0.542 46 D N -1.500 118.876 120.400 -0.040 0.000 2.398 46 D HA 0.090 4.730 4.640 -0.000 0.000 0.210 46 D C 1.268 177.541 176.300 -0.046 0.000 1.094 46 D CA 0.536 54.511 54.000 -0.041 0.000 0.839 46 D CB 0.598 41.387 40.800 -0.017 0.000 0.963 46 D HN 0.120 nan 8.370 nan 0.000 0.506 47 G N 0.035 108.804 108.800 -0.051 0.000 2.201 47 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.212 47 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.212 47 G C 0.455 175.334 174.900 -0.035 0.000 0.994 47 G CA 0.169 45.239 45.100 -0.050 0.000 0.644 47 G HN 0.724 nan 8.290 nan 0.000 0.508 48 T N -0.183 114.355 114.554 -0.026 0.000 2.899 48 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 48 T C -2.662 172.029 174.700 -0.014 0.000 1.004 48 T CA -1.709 60.382 62.100 -0.016 0.000 1.043 48 T CB 2.080 70.943 68.868 -0.009 0.000 1.013 48 T HN 0.036 nan 8.240 nan 0.000 0.518 49 P HA 0.298 nan 4.420 nan 0.000 0.263 49 P C -0.330 176.971 177.300 0.002 0.000 1.195 49 P CA -0.157 62.942 63.100 -0.001 0.000 0.762 49 P CB -0.051 31.654 31.700 0.008 0.000 0.799 50 A N 3.923 126.743 122.820 0.001 0.000 2.386 50 A HA 0.426 4.746 4.320 -0.000 0.000 0.248 50 A C 1.662 179.255 177.584 0.015 0.000 1.082 50 A CA 0.349 52.390 52.037 0.006 0.000 0.789 50 A CB -0.064 18.937 19.000 0.002 0.000 1.025 50 A HN 0.564 nan 8.150 nan 0.000 0.490 51 A N 1.778 124.607 122.820 0.015 0.000 1.858 51 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 51 A C 1.306 178.904 177.584 0.023 0.000 1.190 51 A CA 1.677 53.724 52.037 0.017 0.000 0.617 51 A CB -0.517 18.492 19.000 0.014 0.000 0.827 51 A HN 0.807 nan 8.150 nan 0.000 0.443 52 N N 0.489 119.204 118.700 0.025 0.000 2.406 52 N HA 0.155 4.895 4.740 -0.000 0.000 0.251 52 N C 0.199 175.739 175.510 0.050 0.000 1.069 52 N CA -0.093 52.977 53.050 0.032 0.000 0.947 52 N CB 0.919 39.423 38.487 0.028 0.000 1.111 52 N HN 0.240 nan 8.380 nan 0.000 0.497 53 Q N 2.179 122.016 119.800 0.062 0.000 2.319 53 Q HA 0.239 4.579 4.340 -0.000 0.000 0.202 53 Q C 0.680 176.755 176.000 0.126 0.000 0.896 53 Q CA 0.129 55.993 55.803 0.102 0.000 0.942 53 Q CB 0.067 28.864 28.738 0.099 0.000 1.083 53 Q HN 0.875 nan 8.270 nan 0.000 0.510 54 G N 2.177 111.029 108.800 0.087 0.000 2.795 54 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.664 54 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.664 54 G C -1.949 172.967 174.900 0.026 0.000 1.381 54 G CA -0.233 44.916 45.100 0.082 0.000 0.853 54 G HN 0.124 nan 8.290 nan 0.000 0.545 55 P HA 0.212 nan 4.420 nan 0.000 0.236 55 P C 0.257 177.390 177.300 -0.280 0.000 1.177 55 P CA 0.617 63.589 63.100 -0.214 0.000 0.773 55 P CB 0.122 31.603 31.700 -0.365 0.000 0.878 56 F N 3.296 123.232 119.950 -0.024 0.000 2.410 56 F HA 0.383 4.910 4.527 -0.000 0.000 0.349 56 F C -1.577 174.152 175.800 -0.119 0.000 1.117 56 F CA -2.587 55.348 58.000 -0.108 0.000 1.104 56 F CB 0.437 39.295 39.000 -0.238 0.000 1.122 56 F HN -0.120 nan 8.300 nan 0.000 0.483 57 P HA 0.273 nan 4.420 nan 0.000 0.279 57 P C -0.607 176.666 177.300 -0.045 0.000 1.252 57 P CA -0.504 62.611 63.100 0.025 0.000 0.811 57 P CB 1.268 33.005 31.700 0.061 0.000 1.035 58 L N 2.313 123.510 121.223 -0.044 0.000 2.461 58 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 58 L C -1.425 175.407 176.870 -0.062 0.000 1.197 58 L CA -1.527 53.267 54.840 -0.077 0.000 0.836 58 L CB -0.380 41.660 42.059 -0.031 0.000 1.105 58 L HN 0.338 nan 8.230 nan 0.000 0.477 59 P HA 0.142 nan 4.420 nan 0.000 0.276 59 P C -1.108 176.174 177.300 -0.029 0.000 1.252 59 P CA -0.690 62.374 63.100 -0.060 0.000 0.802 59 P CB 0.566 32.207 31.700 -0.099 0.000 1.035 60 K N 1.496 121.889 120.400 -0.010 0.000 2.489 60 K HA 0.120 4.440 4.320 -0.000 0.000 0.278 60 K C -2.008 174.578 176.600 -0.024 0.000 1.000 60 K CA -0.899 55.383 56.287 -0.009 0.000 1.012 60 K CB -0.903 31.598 32.500 0.000 0.000 0.903 60 K HN 0.385 nan 8.250 nan 0.000 0.485 61 P HA -0.036 nan 4.420 nan 0.000 0.269 61 P C -0.711 176.552 177.300 -0.061 0.000 1.209 61 P CA 0.079 63.160 63.100 -0.031 0.000 0.776 61 P CB 0.459 32.149 31.700 -0.018 0.000 0.876 62 K N -0.004 120.337 120.400 -0.099 0.000 2.340 62 K HA 0.724 5.044 4.320 -0.000 0.000 0.244 62 K C -1.177 175.288 176.600 -0.226 0.000 0.973 62 K CA -0.698 55.475 56.287 -0.189 0.000 0.828 62 K CB 1.366 33.696 32.500 -0.283 0.000 1.226 62 K HN 0.178 nan 8.250 nan 0.000 0.437 63 T N 2.251 116.646 114.554 -0.264 0.000 2.812 63 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 63 T C -1.222 173.320 174.700 -0.264 0.000 0.990 63 T CA -0.507 61.485 62.100 -0.181 0.000 0.960 63 T CB 0.189 69.015 68.868 -0.069 0.000 0.948 63 T HN 0.360 nan 8.240 nan 0.000 0.438 64 F N 2.636 122.585 119.950 -0.001 0.000 2.410 64 F HA 0.506 5.033 4.527 0.000 0.000 0.349 64 F C 0.613 176.408 175.800 -0.007 0.000 1.117 64 F CA -1.170 56.827 58.000 -0.004 0.000 1.104 64 F CB 0.640 39.639 39.000 -0.003 0.000 1.122 64 F HN 0.379 nan 8.300 nan 0.000 0.483 65 I N 5.175 125.837 120.570 0.154 0.000 2.337 65 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 65 I C -0.280 175.878 176.117 0.068 0.000 1.046 65 I CA -0.190 61.160 61.300 0.083 0.000 1.324 65 I CB 0.282 38.303 38.000 0.035 0.000 1.409 65 I HN 0.343 nan 8.210 nan 0.000 0.494 66 L N 8.673 129.924 121.223 0.047 0.000 2.349 66 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 66 L C -1.827 175.011 176.870 -0.053 0.000 1.115 66 L CA -1.763 53.082 54.840 0.009 0.000 0.820 66 L CB 0.081 42.155 42.059 0.024 0.000 1.135 66 L HN 0.373 nan 8.230 nan 0.000 0.445 67 P HA 0.067 nan 4.420 nan 0.000 0.274 67 P C -0.521 176.561 177.300 -0.364 0.000 1.256 67 P CA -0.108 62.755 63.100 -0.394 0.000 0.795 67 P CB 0.367 31.653 31.700 -0.691 0.000 1.038 68 H N -1.042 118.027 119.070 -0.001 0.000 2.839 68 H HA -0.170 4.386 4.556 0.000 0.000 0.298 68 H C 1.097 176.424 175.328 -0.002 0.000 1.224 68 H CA 0.930 56.974 56.048 -0.006 0.000 1.144 68 H CB -2.532 27.222 29.762 -0.013 0.000 1.372 68 H HN 0.958 nan 8.280 nan 0.000 0.408 69 G N 0.377 109.202 108.800 0.041 0.000 2.225 69 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.267 69 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.267 69 G C 1.125 176.049 174.900 0.040 0.000 1.024 69 G CA 0.621 45.742 45.100 0.034 0.000 0.784 69 G HN 0.599 nan 8.290 nan 0.000 0.507 70 R N -0.135 120.392 120.500 0.045 0.000 2.310 70 R HA 0.376 4.716 4.340 -0.000 0.000 0.202 70 R C 1.682 178.004 176.300 0.036 0.000 0.933 70 R CA 0.945 57.073 56.100 0.048 0.000 1.054 70 R CB 0.133 30.473 30.300 0.066 0.000 0.985 70 R HN 1.364 nan 8.270 nan 0.000 0.489 71 G N 0.489 109.307 108.800 0.030 0.000 2.384 71 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.200 71 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.200 71 G C -0.368 174.556 174.900 0.039 0.000 1.205 71 G CA -0.337 44.782 45.100 0.032 0.000 1.116 71 G HN 0.251 nan 8.290 nan 0.000 0.547 72 T N -2.427 112.157 114.554 0.050 0.000 2.812 72 T HA 0.785 5.135 4.350 -0.000 0.000 0.294 72 T C -1.151 173.605 174.700 0.094 0.000 1.159 72 T CA 0.021 62.167 62.100 0.076 0.000 1.008 72 T CB 2.101 71.006 68.868 0.061 0.000 1.289 72 T HN 2.068 nan 8.240 nan 0.000 0.514 73 L N 0.407 121.722 121.223 0.154 0.000 2.410 73 L HA 0.767 5.107 4.340 -0.000 0.000 0.270 73 L C -1.047 175.937 176.870 0.190 0.000 0.983 73 L CA -0.050 54.891 54.840 0.167 0.000 0.822 73 L CB 2.364 44.529 42.059 0.178 0.000 1.285 73 L HN 0.947 nan 8.230 nan 0.000 0.409 74 T N 4.770 119.392 114.554 0.115 0.000 2.792 74 T HA 0.743 5.093 4.350 -0.000 0.000 0.280 74 T C -1.002 173.743 174.700 0.075 0.000 0.990 74 T CA -0.398 61.744 62.100 0.070 0.000 0.960 74 T CB 1.351 70.238 68.868 0.032 0.000 0.939 74 T HN 0.625 nan 8.240 nan 0.000 0.439 75 V N 1.839 121.793 119.914 0.066 0.000 2.808 75 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 75 V C -3.007 173.102 176.094 0.024 0.000 1.099 75 V CA -3.061 59.280 62.300 0.069 0.000 0.920 75 V CB 1.778 33.678 31.823 0.129 0.000 1.014 75 V HN 0.499 nan 8.190 nan 0.000 0.425 76 P HA 0.549 nan 4.420 nan 0.000 0.272 76 P C 0.154 177.474 177.300 0.034 0.000 1.230 76 P CA 0.535 63.655 63.100 0.033 0.000 0.788 76 P CB 1.097 32.813 31.700 0.026 0.000 0.949 77 G N 0.293 109.117 108.800 0.040 0.000 2.687 77 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 77 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 77 G C -3.116 171.802 174.900 0.031 0.000 1.420 77 G CA -1.295 43.825 45.100 0.033 0.000 0.796 77 G HN 0.226 nan 8.290 nan 0.000 0.485 78 P HA 0.216 nan 4.420 nan 0.000 0.263 78 P C -0.613 176.696 177.300 0.015 0.000 1.195 78 P CA 0.211 63.322 63.100 0.018 0.000 0.762 78 P CB 0.658 32.367 31.700 0.014 0.000 0.799 79 E N 1.726 121.931 120.200 0.009 0.000 2.197 79 E HA 0.444 4.794 4.350 -0.000 0.000 0.281 79 E C -0.183 176.411 176.600 -0.011 0.000 0.995 79 E CA -0.181 56.219 56.400 0.000 0.000 0.808 79 E CB 1.466 31.162 29.700 -0.006 0.000 1.093 79 E HN 0.502 nan 8.360 nan 0.000 0.394 80 S N 1.572 117.263 115.700 -0.015 0.000 2.537 80 S HA 0.268 4.738 4.470 -0.000 0.000 0.270 80 S C 0.502 175.080 174.600 -0.036 0.000 1.142 80 S CA -0.799 57.385 58.200 -0.026 0.000 0.870 80 S CB 1.611 64.800 63.200 -0.018 0.000 1.112 80 S HN 0.249 nan 8.310 nan 0.000 0.466 81 E N 1.060 121.225 120.200 -0.058 0.000 2.153 81 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 81 E C -0.307 176.248 176.600 -0.075 0.000 0.988 81 E CA 1.142 57.490 56.400 -0.087 0.000 0.811 81 E CB -0.496 29.131 29.700 -0.123 0.000 0.746 81 E HN 0.813 nan 8.360 nan 0.000 0.466 82 D N 0.205 120.578 120.400 -0.044 0.000 2.751 82 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 82 D C -0.212 176.081 176.300 -0.010 0.000 1.149 82 D CA 1.331 55.324 54.000 -0.013 0.000 0.682 82 D CB -1.302 39.508 40.800 0.016 0.000 1.068 82 D HN 0.430 nan 8.370 nan 0.000 0.429 83 R N -2.407 118.056 120.500 -0.061 0.000 2.664 83 R HA 0.568 4.908 4.340 -0.000 0.000 0.260 83 R C -3.216 173.022 176.300 -0.104 0.000 1.062 83 R CA -1.463 54.591 56.100 -0.077 0.000 0.902 83 R CB 0.718 30.873 30.300 -0.242 0.000 1.258 83 R HN -0.234 nan 8.270 nan 0.000 0.465 84 P HA 0.220 nan 4.420 nan 0.000 0.271 84 P C -0.702 176.533 177.300 -0.110 0.000 1.216 84 P CA -0.256 62.806 63.100 -0.064 0.000 0.776 84 P CB 0.783 32.472 31.700 -0.019 0.000 0.881 85 I N 2.006 122.514 120.570 -0.103 0.000 2.428 85 I HA 0.237 4.407 4.170 -0.000 0.000 0.279 85 I C 0.752 176.824 176.117 -0.075 0.000 1.040 85 I CA -0.535 60.695 61.300 -0.118 0.000 1.171 85 I CB 1.080 38.998 38.000 -0.136 0.000 1.312 85 I HN 0.331 nan 8.210 nan 0.000 0.470 86 A N 8.197 130.982 122.820 -0.057 0.000 3.046 86 A HA 0.433 4.753 4.320 -0.000 0.000 0.259 86 A C 0.001 177.570 177.584 -0.027 0.000 1.843 86 A CA 0.350 52.367 52.037 -0.033 0.000 1.451 86 A CB -0.789 18.198 19.000 -0.022 0.000 1.025 86 A HN 0.632 nan 8.150 nan 0.000 0.625 87 L N -0.028 121.180 121.223 -0.024 0.000 2.333 87 L HA 0.865 5.205 4.340 -0.000 0.000 0.263 87 L C 0.076 176.961 176.870 0.025 0.000 1.014 87 L CA -0.737 54.108 54.840 0.009 0.000 0.820 87 L CB 2.304 44.370 42.059 0.011 0.000 1.352 87 L HN 0.385 nan 8.230 nan 0.000 0.421 88 A N 1.255 124.118 122.820 0.072 0.000 2.520 88 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 88 A C -0.836 176.837 177.584 0.148 0.000 1.051 88 A CA -0.713 51.375 52.037 0.085 0.000 0.690 88 A CB 1.608 20.633 19.000 0.041 0.000 1.281 88 A HN 0.703 nan 8.150 nan 0.000 0.402 89 R N 0.423 121.036 120.500 0.189 0.000 2.678 89 R HA 0.116 4.456 4.340 -0.000 0.000 0.264 89 R C 0.894 177.200 176.300 0.009 0.000 0.995 89 R CA 1.290 57.469 56.100 0.133 0.000 1.098 89 R CB 0.248 30.611 30.300 0.106 0.000 0.949 89 R HN 0.883 nan 8.270 nan 0.000 0.422 90 T N -2.172 112.343 114.554 -0.065 0.000 3.040 90 T HA 0.426 4.776 4.350 -0.000 0.000 0.266 90 T C 0.134 174.738 174.700 -0.161 0.000 1.005 90 T CA -0.046 62.005 62.100 -0.083 0.000 0.906 90 T CB 0.747 69.577 68.868 -0.063 0.000 1.082 90 T HN 0.596 nan 8.240 nan 0.000 0.531 91 A N 0.891 123.595 122.820 -0.193 0.000 2.566 91 A HA 0.723 5.043 4.320 -0.000 0.000 0.292 91 A C 0.772 178.250 177.584 -0.176 0.000 1.112 91 A CA -0.228 51.616 52.037 -0.323 0.000 0.707 91 A CB 1.183 19.723 19.000 -0.767 0.000 1.302 91 A HN 0.649 nan 8.150 nan 0.000 0.409 92 V N -1.111 118.699 119.914 -0.173 0.000 3.541 92 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 92 V C 0.505 176.582 176.094 -0.030 0.000 1.213 92 V CA 1.287 63.539 62.300 -0.079 0.000 1.149 92 V CB -1.209 30.573 31.823 -0.070 0.000 0.822 92 V HN 1.047 nan 8.190 nan 0.000 0.462 93 S N -0.804 114.887 115.700 -0.014 0.000 2.671 93 S HA 0.567 5.037 4.470 -0.000 0.000 0.299 93 S C -0.492 174.212 174.600 0.174 0.000 1.116 93 S CA -0.807 57.442 58.200 0.082 0.000 0.912 93 S CB 1.578 64.842 63.200 0.107 0.000 1.130 93 S HN 0.371 nan 8.310 nan 0.000 0.501 94 E N 0.064 120.352 120.200 0.147 0.000 2.415 94 E HA 0.359 4.709 4.350 -0.000 0.000 0.262 94 E C 1.026 177.720 176.600 0.157 0.000 1.038 94 E CA 1.170 57.654 56.400 0.140 0.000 0.921 94 E CB 0.495 30.244 29.700 0.082 0.000 0.950 94 E HN 1.209 nan 8.360 nan 0.000 0.438 95 G N 1.956 110.812 108.800 0.093 0.000 2.163 95 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.213 95 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.213 95 G C -0.180 174.562 174.900 -0.263 0.000 0.991 95 G CA -0.346 44.709 45.100 -0.074 0.000 0.653 95 G HN 0.346 nan 8.290 nan 0.000 0.518 96 F N 0.987 120.870 119.950 -0.112 0.000 2.457 96 F HA 0.671 5.198 4.527 -0.000 0.000 0.330 96 F C -1.572 174.026 175.800 -0.336 0.000 1.069 96 F CA -2.305 55.591 58.000 -0.174 0.000 1.009 96 F CB 0.922 39.828 39.000 -0.156 0.000 1.276 96 F HN -0.153 nan 8.300 nan 0.000 0.492 97 P HA 0.193 nan 4.420 nan 0.000 0.274 97 P C -1.619 175.468 177.300 -0.354 0.000 1.237 97 P CA -0.199 62.816 63.100 -0.142 0.000 0.793 97 P CB 0.342 32.039 31.700 -0.005 0.000 0.977 98 H N -0.494 118.608 119.070 0.055 0.000 2.551 98 H HA 0.587 5.143 4.556 -0.000 0.000 0.321 98 H C -0.093 175.254 175.328 0.030 0.000 1.028 98 H CA -0.685 55.385 56.048 0.036 0.000 1.215 98 H CB 0.888 30.662 29.762 0.019 0.000 1.414 98 H HN 0.405 nan 8.280 nan 0.000 0.480 99 A N 4.810 127.686 122.820 0.095 0.000 2.388 99 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 99 A C -2.329 175.285 177.584 0.049 0.000 1.095 99 A CA -1.539 50.535 52.037 0.061 0.000 0.791 99 A CB -0.054 18.966 19.000 0.033 0.000 1.029 99 A HN 0.461 nan 8.150 nan 0.000 0.489 100 P HA 0.077 nan 4.420 nan 0.000 0.265 100 P C 0.986 178.275 177.300 -0.017 0.000 1.193 100 P CA 0.381 63.472 63.100 -0.015 0.000 0.765 100 P CB 0.639 32.292 31.700 -0.077 0.000 0.823 101 T N -0.407 114.137 114.554 -0.018 0.000 3.035 101 T HA 0.195 4.545 4.350 -0.000 0.000 0.259 101 T C 1.084 175.771 174.700 -0.022 0.000 1.078 101 T CA 0.834 62.925 62.100 -0.014 0.000 1.132 101 T CB -0.310 68.553 68.868 -0.008 0.000 0.900 101 T HN 0.434 nan 8.240 nan 0.000 0.480 102 G N 0.458 109.238 108.800 -0.033 0.000 3.286 102 G HA2 0.403 4.363 3.960 -0.000 0.000 0.166 102 G HA3 0.403 4.363 3.960 -0.000 0.000 0.166 102 G C -1.393 173.467 174.900 -0.067 0.000 1.155 102 G CA -0.387 44.691 45.100 -0.036 0.000 0.871 102 G HN 0.234 nan 8.290 nan 0.000 0.637 103 D N 1.324 121.684 120.400 -0.066 0.000 2.339 103 D HA 0.259 4.899 4.640 -0.000 0.000 0.241 103 D C -1.219 174.989 176.300 -0.153 0.000 1.183 103 D CA -1.792 52.144 54.000 -0.106 0.000 0.859 103 D CB 1.938 42.707 40.800 -0.051 0.000 1.067 103 D HN -0.083 nan 8.370 nan 0.000 0.484 104 P HA -0.133 nan 4.420 nan 0.000 0.220 104 P C 1.706 178.857 177.300 -0.249 0.000 1.148 104 P CA 0.729 63.599 63.100 -0.382 0.000 0.803 104 P CB 0.296 31.475 31.700 -0.869 0.000 0.782 105 M N 0.029 119.484 119.600 -0.242 0.000 2.064 105 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 105 M C 2.109 178.507 176.300 0.163 0.000 1.073 105 M CA 1.845 57.105 55.300 -0.066 0.000 1.124 105 M CB -1.440 31.070 32.600 -0.149 0.000 1.326 105 M HN -0.089 nan 8.290 nan 0.000 0.410 106 K N 0.567 121.049 120.400 0.136 0.000 2.063 106 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 106 K C 1.462 178.152 176.600 0.150 0.000 1.048 106 K CA 1.470 57.845 56.287 0.147 0.000 0.928 106 K CB -0.123 32.424 32.500 0.078 0.000 0.713 106 K HN 0.272 nan 8.250 nan 0.000 0.442 107 D N -1.089 119.372 120.400 0.101 0.000 2.347 107 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 107 D C 0.532 176.930 176.300 0.165 0.000 0.985 107 D CA 0.967 55.032 54.000 0.108 0.000 0.879 107 D CB 0.341 41.155 40.800 0.023 0.000 0.919 107 D HN 0.337 nan 8.370 nan 0.000 0.526 108 G N 0.999 109.925 108.800 0.212 0.000 2.289 108 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.280 108 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.280 108 G C 0.280 175.186 174.900 0.010 0.000 1.089 108 G CA 0.476 45.736 45.100 0.266 0.000 0.939 108 G HN 0.430 nan 8.290 nan 0.000 0.499 109 V N -2.998 116.932 119.914 0.028 0.000 3.126 109 V HA 1.024 5.144 4.120 -0.000 0.000 0.314 109 V C 1.453 177.607 176.094 0.099 0.000 1.138 109 V CA 0.233 62.533 62.300 0.001 0.000 1.034 109 V CB 1.396 33.204 31.823 -0.025 0.000 1.075 109 V HN 2.331 nan 8.190 nan 0.000 0.442 110 G N 1.902 110.757 108.800 0.091 0.000 2.566 110 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.280 110 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.280 110 G C -1.140 173.821 174.900 0.101 0.000 1.225 110 G CA 0.347 45.531 45.100 0.139 0.000 0.966 110 G HN 0.958 nan 8.290 nan 0.000 0.560 111 P HA 0.156 nan 4.420 nan 0.000 0.230 111 P C 1.291 178.632 177.300 0.068 0.000 1.158 111 P CA 2.047 65.154 63.100 0.012 0.000 0.769 111 P CB -0.217 31.418 31.700 -0.108 0.000 0.807 112 A N -0.672 122.249 122.820 0.168 0.000 2.302 112 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 112 A C 1.092 178.789 177.584 0.189 0.000 1.243 112 A CA 0.014 52.150 52.037 0.165 0.000 0.856 112 A CB -0.767 18.339 19.000 0.177 0.000 0.893 112 A HN 0.094 nan 8.150 nan 0.000 0.491 113 S N 1.204 116.977 115.700 0.121 0.000 2.579 113 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 113 S C -0.178 174.522 174.600 0.167 0.000 1.345 113 S CA -0.041 58.192 58.200 0.054 0.000 1.031 113 S CB 0.174 63.360 63.200 -0.024 0.000 0.892 113 S HN 0.650 nan 8.310 nan 0.000 0.529 114 W N 0.400 121.715 121.300 0.026 0.000 3.031 114 W HA 0.719 5.379 4.660 -0.000 0.000 0.337 114 W C -1.801 174.724 176.519 0.009 0.000 1.187 114 W CA -1.060 56.297 57.345 0.020 0.000 1.166 114 W CB 0.152 29.625 29.460 0.023 0.000 1.437 114 W HN 0.240 nan 8.180 nan 0.000 0.551 115 V N 2.153 122.232 119.914 0.275 0.000 2.713 115 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 115 V C 0.578 176.878 176.094 0.343 0.000 1.052 115 V CA -0.766 61.618 62.300 0.141 0.000 0.967 115 V CB 1.383 33.254 31.823 0.080 0.000 1.019 115 V HN 0.707 nan 8.190 nan 0.000 0.459 116 A N 4.963 127.916 122.820 0.222 0.000 3.037 116 A HA 0.321 4.641 4.320 -0.000 0.000 0.272 116 A C 0.706 178.388 177.584 0.163 0.000 1.723 116 A CA -0.236 51.978 52.037 0.294 0.000 1.413 116 A CB -0.701 18.424 19.000 0.209 0.000 1.112 116 A HN 0.810 nan 8.150 nan 0.000 0.606 117 R N 0.063 120.654 120.500 0.152 0.000 2.649 117 R HA 0.314 4.654 4.340 -0.000 0.000 0.270 117 R C 0.441 176.781 176.300 0.066 0.000 1.105 117 R CA -0.841 55.311 56.100 0.087 0.000 1.193 117 R CB 0.421 30.765 30.300 0.074 0.000 1.120 117 R HN 0.573 nan 8.270 nan 0.000 0.561 118 R N 1.017 121.544 120.500 0.045 0.000 2.585 118 R HA -0.110 4.230 4.340 -0.000 0.000 0.275 118 R C -0.125 176.188 176.300 0.021 0.000 1.018 118 R CA 0.432 56.552 56.100 0.033 0.000 1.072 118 R CB 0.140 30.457 30.300 0.028 0.000 0.953 118 R HN 0.494 nan 8.270 nan 0.000 0.419 119 D N 4.314 124.721 120.400 0.013 0.000 3.038 119 D HA 0.155 4.795 4.640 -0.000 0.000 0.243 119 D C -0.752 175.544 176.300 -0.006 0.000 1.245 119 D CA 0.170 54.166 54.000 -0.007 0.000 0.871 119 D CB -0.364 40.428 40.800 -0.014 0.000 1.089 119 D HN 0.346 nan 8.370 nan 0.000 0.464 120 L N 0.283 121.508 121.223 0.002 0.000 2.309 120 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 120 L C -2.323 174.552 176.870 0.008 0.000 1.021 120 L CA -2.350 52.492 54.840 0.004 0.000 0.823 120 L CB 2.402 44.468 42.059 0.010 0.000 1.366 120 L HN -0.140 nan 8.230 nan 0.000 0.423 121 P HA 0.149 nan 4.420 nan 0.000 0.281 121 P C -1.108 176.205 177.300 0.023 0.000 1.249 121 P CA -0.545 62.568 63.100 0.022 0.000 0.810 121 P CB 0.665 32.380 31.700 0.026 0.000 1.008 122 E N 1.474 121.697 120.200 0.038 0.000 2.392 122 E HA 0.163 4.513 4.350 -0.000 0.000 0.264 122 E C -0.752 175.861 176.600 0.022 0.000 1.024 122 E CA -0.147 56.276 56.400 0.038 0.000 0.903 122 E CB 0.162 29.892 29.700 0.051 0.000 0.963 122 E HN 0.345 nan 8.360 nan 0.000 0.432 123 L N 3.546 124.773 121.223 0.006 0.000 2.334 123 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 123 L C 0.013 176.881 176.870 -0.003 0.000 1.013 123 L CA -1.179 53.624 54.840 -0.062 0.000 0.816 123 L CB 1.553 43.453 42.059 -0.264 0.000 1.278 123 L HN 0.692 nan 8.230 nan 0.000 0.431 124 D N 0.654 121.059 120.400 0.008 0.000 2.447 124 D HA 0.115 4.755 4.640 -0.000 0.000 0.265 124 D C 1.233 177.598 176.300 0.108 0.000 1.250 124 D CA -0.262 53.786 54.000 0.079 0.000 1.046 124 D CB 0.621 41.494 40.800 0.122 0.000 1.095 124 D HN 0.557 nan 8.370 nan 0.000 0.555 125 G N -2.073 106.783 108.800 0.092 0.000 2.559 125 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 125 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 125 G C 0.861 175.743 174.900 -0.029 0.000 1.126 125 G CA 0.569 45.688 45.100 0.033 0.000 0.778 125 G HN 0.616 nan 8.290 nan 0.000 0.543 126 H N -1.269 117.902 119.070 0.167 0.000 2.586 126 H HA 0.344 4.900 4.556 -0.000 0.000 0.273 126 H C 1.936 177.249 175.328 -0.025 0.000 0.997 126 H CA 0.319 56.461 56.048 0.157 0.000 1.177 126 H CB 0.774 30.702 29.762 0.277 0.000 1.471 126 H HN 0.326 nan 8.280 nan 0.000 0.538 127 G N 0.662 109.380 108.800 -0.136 0.000 2.132 127 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 127 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 127 G C -0.249 174.385 174.900 -0.444 0.000 0.989 127 G CA -0.256 44.492 45.100 -0.587 0.000 0.676 127 G HN 0.453 nan 8.290 nan 0.000 0.522 128 H N 0.151 119.164 119.070 -0.096 0.000 2.488 128 H HA 0.315 4.870 4.556 -0.000 0.000 0.347 128 H C 0.489 175.773 175.328 -0.073 0.000 1.174 128 H CA -0.741 55.270 56.048 -0.063 0.000 1.307 128 H CB 0.696 30.446 29.762 -0.020 0.000 1.517 128 H HN 0.103 nan 8.280 nan 0.000 0.554 129 N N 1.773 120.509 118.700 0.060 0.000 2.365 129 N HA -0.095 4.645 4.740 -0.000 0.000 0.265 129 N C 1.307 176.832 175.510 0.026 0.000 1.288 129 N CA 0.321 53.384 53.050 0.021 0.000 0.869 129 N CB 0.784 39.276 38.487 0.008 0.000 1.071 129 N HN 0.598 nan 8.380 nan 0.000 0.480 130 K N 2.852 123.269 120.400 0.029 0.000 2.063 130 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 130 K C 0.049 176.658 176.600 0.015 0.000 1.048 130 K CA 1.088 57.394 56.287 0.032 0.000 0.928 130 K CB 0.163 32.692 32.500 0.049 0.000 0.713 130 K HN 0.551 nan 8.250 nan 0.000 0.442 131 I N 1.469 122.069 120.570 0.049 0.000 2.406 131 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 131 I C -0.775 175.349 176.117 0.011 0.000 0.999 131 I CA -0.808 60.544 61.300 0.088 0.000 1.124 131 I CB 1.984 40.136 38.000 0.254 0.000 1.289 131 I HN 0.001 nan 8.210 nan 0.000 0.441 132 K N 6.787 127.092 120.400 -0.157 0.000 2.435 132 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 132 K C -2.683 173.479 176.600 -0.730 0.000 0.954 132 K CA -1.742 54.284 56.287 -0.434 0.000 0.820 132 K CB 2.565 34.851 32.500 -0.356 0.000 1.292 132 K HN 0.226 nan 8.250 nan 0.000 0.436 133 P HA -0.031 nan 4.420 nan 0.000 0.268 133 P C 0.212 177.200 177.300 -0.519 0.000 1.205 133 P CA 0.189 62.557 63.100 -1.219 0.000 0.771 133 P CB 0.708 31.719 31.700 -1.149 0.000 0.858 134 M N 3.467 122.892 119.600 -0.293 0.000 2.149 134 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 134 M C 2.081 178.325 176.300 -0.092 0.000 1.064 134 M CA 2.095 57.310 55.300 -0.141 0.000 1.102 134 M CB -0.392 32.197 32.600 -0.017 0.000 1.369 134 M HN 0.319 nan 8.290 nan 0.000 0.408 135 K N -0.212 120.127 120.400 -0.101 0.000 2.218 135 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 135 K C 1.220 177.771 176.600 -0.083 0.000 1.046 135 K CA 1.736 57.983 56.287 -0.067 0.000 0.933 135 K CB -0.440 32.022 32.500 -0.062 0.000 0.728 135 K HN 0.364 nan 8.250 nan 0.000 0.454 136 A N 0.404 123.136 122.820 -0.148 0.000 2.348 136 A HA 0.485 4.805 4.320 -0.000 0.000 0.224 136 A C 0.589 178.100 177.584 -0.121 0.000 1.227 136 A CA -0.005 51.951 52.037 -0.136 0.000 0.885 136 A CB 0.309 19.197 19.000 -0.188 0.000 0.933 136 A HN 0.375 nan 8.150 nan 0.000 0.506 137 A N 0.767 123.523 122.820 -0.107 0.000 2.273 137 A HA 0.689 5.009 4.320 -0.000 0.000 0.320 137 A C 0.404 178.093 177.584 0.175 0.000 1.358 137 A CA 0.113 52.115 52.037 -0.059 0.000 0.910 137 A CB -0.113 18.693 19.000 -0.323 0.000 1.159 137 A HN 0.976 nan 8.150 nan 0.000 0.526 138 A N 2.081 124.992 122.820 0.152 0.000 2.409 138 A HA 0.574 4.894 4.320 -0.000 0.000 0.262 138 A C 0.749 178.462 177.584 0.215 0.000 1.113 138 A CA 0.250 52.374 52.037 0.146 0.000 0.790 138 A CB 0.273 19.304 19.000 0.053 0.000 1.046 138 A HN 1.550 nan 8.150 nan 0.000 0.496 139 G N 2.002 110.849 108.800 0.079 0.000 3.565 139 G HA2 0.520 4.480 3.960 -0.000 0.000 0.346 139 G HA3 0.520 4.480 3.960 -0.000 0.000 0.346 139 G C -0.693 174.265 174.900 0.097 0.000 1.363 139 G CA -0.271 44.885 45.100 0.093 0.000 1.134 139 G HN 0.439 nan 8.290 nan 0.000 0.471 140 F N 3.074 123.060 119.950 0.060 0.000 2.384 140 F HA 0.530 5.057 4.527 0.000 0.000 0.338 140 F C 1.040 176.889 175.800 0.082 0.000 1.103 140 F CA -0.074 57.937 58.000 0.018 0.000 1.157 140 F CB 1.268 40.243 39.000 -0.040 0.000 1.167 140 F HN 0.550 nan 8.300 nan 0.000 0.529 141 H N -0.361 118.784 119.070 0.125 0.000 3.042 141 H HA 0.397 4.953 4.556 -0.000 0.000 0.346 141 H C -1.536 173.837 175.328 0.075 0.000 1.294 141 H CA -1.156 54.938 56.048 0.076 0.000 1.141 141 H CB 0.365 30.141 29.762 0.024 0.000 1.872 141 H HN 0.283 nan 8.280 nan 0.000 0.541 142 V N 2.562 122.534 119.914 0.098 0.000 2.540 142 V HA -0.021 4.099 4.120 -0.000 0.000 0.297 142 V C 1.422 177.574 176.094 0.096 0.000 1.024 142 V CA 1.093 63.425 62.300 0.053 0.000 1.105 142 V CB 0.806 32.677 31.823 0.081 0.000 0.938 142 V HN 0.913 nan 8.190 nan 0.000 0.482 143 S N 2.800 118.499 115.700 -0.001 0.000 2.512 143 S HA 0.640 5.110 4.470 -0.000 0.000 0.216 143 S C 0.403 175.032 174.600 0.049 0.000 1.006 143 S CA 0.299 58.528 58.200 0.047 0.000 0.915 143 S CB 0.583 63.752 63.200 -0.053 0.000 0.824 143 S HN 1.310 nan 8.310 nan 0.000 0.497 144 A N -0.241 122.599 122.820 0.034 0.000 2.597 144 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 144 A C 0.237 177.838 177.584 0.029 0.000 1.057 144 A CA -0.184 51.871 52.037 0.030 0.000 0.674 144 A CB 0.351 19.363 19.000 0.021 0.000 1.278 144 A HN 1.778 nan 8.150 nan 0.000 0.416 145 G N 0.153 108.970 108.800 0.027 0.000 2.814 145 G HA2 0.308 4.268 3.960 -0.000 0.000 0.677 145 G HA3 0.308 4.268 3.960 -0.000 0.000 0.677 145 G C -0.296 174.623 174.900 0.032 0.000 1.429 145 G CA 0.114 45.230 45.100 0.027 0.000 0.868 145 G HN 2.006 nan 8.290 nan 0.000 0.553 146 K N 0.607 121.026 120.400 0.031 0.000 2.412 146 K HA 0.257 4.577 4.320 -0.000 0.000 0.284 146 K C 0.661 177.286 176.600 0.041 0.000 1.046 146 K CA -0.189 56.118 56.287 0.034 0.000 0.999 146 K CB 0.403 32.922 32.500 0.031 0.000 0.941 146 K HN 0.643 nan 8.250 nan 0.000 0.474 147 N N 6.336 125.062 118.700 0.044 0.000 2.438 147 N HA 0.035 4.775 4.740 -0.000 0.000 0.267 147 N C -1.824 173.716 175.510 0.051 0.000 1.222 147 N CA -1.717 51.364 53.050 0.051 0.000 0.930 147 N CB 0.929 39.448 38.487 0.054 0.000 1.083 147 N HN 0.488 nan 8.380 nan 0.000 0.476 148 P HA 0.019 nan 4.420 nan 0.000 0.229 148 P C 0.417 177.754 177.300 0.061 0.000 1.160 148 P CA 0.483 63.619 63.100 0.060 0.000 0.777 148 P CB 0.332 32.073 31.700 0.068 0.000 0.814 149 I N 0.452 121.060 120.570 0.064 0.000 2.587 149 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 149 I C 1.631 177.778 176.117 0.049 0.000 1.134 149 I CA 1.260 62.597 61.300 0.063 0.000 1.410 149 I CB -0.306 37.733 38.000 0.066 0.000 1.392 149 I HN 0.168 nan 8.210 nan 0.000 0.545 150 G N 5.178 114.006 108.800 0.045 0.000 2.278 150 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.210 150 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.210 150 G C 0.165 175.083 174.900 0.029 0.000 1.000 150 G CA -0.690 44.431 45.100 0.034 0.000 0.635 150 G HN 0.423 nan 8.290 nan 0.000 0.495 151 L N 3.326 124.570 121.223 0.035 0.000 2.426 151 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 151 L C -1.398 175.485 176.870 0.022 0.000 1.169 151 L CA -1.796 53.063 54.840 0.031 0.000 0.836 151 L CB 0.613 42.696 42.059 0.039 0.000 1.112 151 L HN 0.038 nan 8.230 nan 0.000 0.465 152 P HA 0.052 nan 4.420 nan 0.000 0.271 152 P C -0.843 176.454 177.300 -0.005 0.000 1.218 152 P CA -0.152 62.945 63.100 -0.006 0.000 0.780 152 P CB 1.038 32.734 31.700 -0.007 0.000 0.901 153 V N 4.327 124.214 119.914 -0.045 0.000 2.417 153 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 153 V C 0.741 176.761 176.094 -0.123 0.000 1.024 153 V CA -0.539 61.730 62.300 -0.052 0.000 0.861 153 V CB 1.168 32.962 31.823 -0.049 0.000 0.985 153 V HN 0.516 nan 8.190 nan 0.000 0.436 154 R N 2.440 122.916 120.500 -0.040 0.000 2.532 154 R HA 0.706 5.046 4.340 -0.000 0.000 0.295 154 R C 0.174 176.426 176.300 -0.081 0.000 0.968 154 R CA -0.295 55.790 56.100 -0.026 0.000 0.916 154 R CB 1.854 32.238 30.300 0.140 0.000 1.124 154 R HN 0.890 nan 8.270 nan 0.000 0.463 155 G N 0.370 109.140 108.800 -0.050 0.000 2.491 155 G HA2 0.189 4.149 3.960 -0.000 0.000 0.327 155 G HA3 0.189 4.149 3.960 -0.000 0.000 0.327 155 G C 0.911 175.813 174.900 0.003 0.000 1.189 155 G CA -0.589 44.533 45.100 0.036 0.000 0.956 155 G HN 0.968 nan 8.290 nan 0.000 0.491 156 C N -0.327 118.980 119.300 0.012 0.000 2.413 156 C HA -0.008 4.452 4.460 -0.000 0.000 0.292 156 C C 1.514 176.570 174.990 0.111 0.000 1.435 156 C CA 0.835 59.905 59.018 0.087 0.000 1.791 156 C CB -0.986 26.792 27.740 0.063 0.000 1.784 156 C HN 0.662 nan 8.230 nan 0.000 0.548 157 D N 0.610 121.065 120.400 0.092 0.000 2.328 157 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 157 D C 1.144 177.488 176.300 0.074 0.000 1.072 157 D CA -0.064 53.981 54.000 0.076 0.000 0.850 157 D CB -0.721 40.117 40.800 0.064 0.000 0.922 157 D HN 0.675 nan 8.370 nan 0.000 0.516 158 L N -0.909 120.377 121.223 0.105 0.000 4.232 158 L HA -0.197 4.143 4.340 -0.000 0.000 0.415 158 L C -0.441 176.461 176.870 0.054 0.000 1.168 158 L CA 0.795 55.696 54.840 0.101 0.000 0.966 158 L CB -1.604 40.500 42.059 0.076 0.000 2.052 158 L HN 0.136 nan 8.230 nan 0.000 0.887 159 E N 0.592 120.811 120.200 0.030 0.000 2.212 159 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 159 E C 0.202 176.771 176.600 -0.053 0.000 0.956 159 E CA -0.976 55.420 56.400 -0.007 0.000 0.825 159 E CB 2.022 31.715 29.700 -0.011 0.000 1.167 159 E HN -0.047 nan 8.360 nan 0.000 0.400 160 I N 1.779 122.308 120.570 -0.067 0.000 2.452 160 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 160 I C 1.132 177.129 176.117 -0.199 0.000 1.079 160 I CA 0.178 61.409 61.300 -0.114 0.000 1.387 160 I CB 0.341 38.298 38.000 -0.072 0.000 1.404 160 I HN 0.599 nan 8.210 nan 0.000 0.522 161 A N 4.790 127.385 122.820 -0.375 0.000 2.115 161 A HA 0.605 4.925 4.320 -0.000 0.000 0.211 161 A C 1.023 178.373 177.584 -0.391 0.000 1.169 161 A CA 0.825 52.522 52.037 -0.567 0.000 0.787 161 A CB 0.163 18.249 19.000 -1.523 0.000 0.858 161 A HN 0.868 nan 8.150 nan 0.000 0.474 162 G N -0.544 108.090 108.800 -0.277 0.000 2.360 162 G HA2 0.442 4.402 3.960 -0.000 0.000 0.276 162 G HA3 0.442 4.402 3.960 -0.000 0.000 0.276 162 G C -1.661 173.188 174.900 -0.085 0.000 1.256 162 G CA -0.206 44.807 45.100 -0.144 0.000 0.890 162 G HN 0.649 nan 8.290 nan 0.000 0.486 163 K N -0.811 119.569 120.400 -0.034 0.000 2.523 163 K HA 0.711 5.031 4.320 -0.000 0.000 0.257 163 K C -1.064 175.552 176.600 0.026 0.000 0.932 163 K CA -0.946 55.339 56.287 -0.004 0.000 0.812 163 K CB 2.667 35.167 32.500 -0.000 0.000 1.326 163 K HN 0.430 nan 8.250 nan 0.000 0.433 164 V N 2.599 122.538 119.914 0.042 0.000 2.555 164 V HA 0.032 4.152 4.120 -0.000 0.000 0.286 164 V C 1.026 177.160 176.094 0.068 0.000 1.044 164 V CA -0.164 62.176 62.300 0.067 0.000 1.026 164 V CB 0.982 32.850 31.823 0.075 0.000 0.981 164 V HN 0.787 nan 8.190 nan 0.000 0.480 165 V N -0.361 119.605 119.914 0.086 0.000 3.556 165 V HA 0.537 4.657 4.120 -0.000 0.000 0.287 165 V C 0.140 176.296 176.094 0.103 0.000 1.422 165 V CA 0.394 62.744 62.300 0.082 0.000 1.038 165 V CB 0.592 32.460 31.823 0.074 0.000 0.850 165 V HN 0.812 nan 8.190 nan 0.000 0.437 166 D N -1.000 119.485 120.400 0.142 0.000 2.808 166 D HA 0.467 5.107 4.640 -0.000 0.000 0.294 166 D C -1.686 174.748 176.300 0.222 0.000 1.278 166 D CA -0.376 53.718 54.000 0.157 0.000 0.756 166 D CB 1.849 42.739 40.800 0.150 0.000 1.271 166 D HN 0.146 nan 8.370 nan 0.000 0.425 167 I N 0.986 121.676 120.570 0.200 0.000 2.474 167 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 167 I C -0.692 175.597 176.117 0.287 0.000 1.005 167 I CA -0.748 60.699 61.300 0.245 0.000 1.113 167 I CB 1.578 39.664 38.000 0.144 0.000 1.289 167 I HN 0.195 nan 8.210 nan 0.000 0.436 168 W N 6.598 127.952 121.300 0.091 0.000 2.335 168 W HA 0.531 5.191 4.660 -0.000 0.000 0.307 168 W C -0.172 176.384 176.519 0.061 0.000 1.117 168 W CA -0.706 56.691 57.345 0.087 0.000 1.228 168 W CB 1.308 30.866 29.460 0.163 0.000 1.240 168 W HN 0.159 nan 8.180 nan 0.000 0.468 169 V N 0.861 120.815 119.914 0.067 0.000 2.769 169 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 169 V C -0.471 175.570 176.094 -0.089 0.000 1.058 169 V CA -0.966 61.305 62.300 -0.048 0.000 0.952 169 V CB 2.120 33.812 31.823 -0.217 0.000 1.019 169 V HN 0.461 nan 8.190 nan 0.000 0.445 170 D N 2.499 122.863 120.400 -0.060 0.000 2.380 170 D HA 0.322 4.962 4.640 -0.000 0.000 0.230 170 D C 0.865 177.098 176.300 -0.111 0.000 1.154 170 D CA -0.103 53.872 54.000 -0.042 0.000 0.859 170 D CB 1.371 42.180 40.800 0.014 0.000 1.045 170 D HN 0.568 nan 8.370 nan 0.000 0.495 171 I N 6.196 126.654 120.570 -0.187 0.000 2.099 171 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 171 I C -0.534 175.634 176.117 0.085 0.000 1.066 171 I CA 1.081 62.253 61.300 -0.212 0.000 1.324 171 I CB -0.858 37.017 38.000 -0.209 0.000 1.037 171 I HN 0.465 nan 8.210 nan 0.000 0.401 172 P HA -0.140 nan 4.420 nan 0.000 0.223 172 P C 0.785 178.147 177.300 0.104 0.000 1.151 172 P CA 1.525 64.692 63.100 0.111 0.000 0.787 172 P CB -0.021 31.735 31.700 0.093 0.000 0.788 173 E N -0.622 119.630 120.200 0.086 0.000 2.526 173 E HA 0.067 4.417 4.350 -0.000 0.000 0.208 173 E C -0.138 176.518 176.600 0.092 0.000 0.997 173 E CA -0.190 56.254 56.400 0.073 0.000 0.961 173 E CB 0.076 29.804 29.700 0.047 0.000 1.030 173 E HN 0.238 nan 8.360 nan 0.000 0.483 174 Q N 0.507 120.401 119.800 0.156 0.000 2.437 174 Q HA -0.214 4.126 4.340 -0.000 0.000 0.354 174 Q C -0.214 175.863 176.000 0.128 0.000 1.402 174 Q CA 0.876 56.824 55.803 0.241 0.000 1.020 174 Q CB -1.822 27.040 28.738 0.207 0.000 1.220 174 Q HN 0.419 nan 8.270 nan 0.000 0.368 175 M N -2.577 117.071 119.600 0.081 0.000 2.531 175 M HA 0.791 5.271 4.480 -0.000 0.000 0.286 175 M C -1.230 175.089 176.300 0.032 0.000 1.232 175 M CA -0.719 54.608 55.300 0.045 0.000 0.877 175 M CB 2.030 34.644 32.600 0.024 0.000 1.726 175 M HN 0.073 nan 8.290 nan 0.000 0.463 176 A N 2.453 125.289 122.820 0.027 0.000 2.354 176 A HA 0.561 4.881 4.320 -0.000 0.000 0.281 176 A C 0.348 177.926 177.584 -0.011 0.000 1.174 176 A CA -0.626 51.431 52.037 0.034 0.000 0.828 176 A CB 0.302 19.326 19.000 0.041 0.000 1.099 176 A HN 0.986 nan 8.150 nan 0.000 0.516 177 R N 1.217 121.721 120.500 0.006 0.000 2.164 177 R HA 0.254 4.594 4.340 -0.000 0.000 0.198 177 R C -0.796 175.204 176.300 -0.501 0.000 1.028 177 R CA 0.853 56.832 56.100 -0.202 0.000 1.083 177 R CB 0.248 30.501 30.300 -0.079 0.000 1.026 177 R HN 0.687 nan 8.270 nan 0.000 0.514 178 F N 0.151 120.151 119.950 0.082 0.000 2.613 178 F HA 0.453 4.980 4.527 0.000 0.000 0.314 178 F C -0.340 175.503 175.800 0.072 0.000 1.075 178 F CA -0.962 57.050 58.000 0.020 0.000 0.945 178 F CB 1.403 40.329 39.000 -0.123 0.000 1.310 178 F HN -0.303 nan 8.300 nan 0.000 0.467 179 L N 1.491 122.852 121.223 0.230 0.000 2.275 179 L HA 0.398 4.738 4.340 -0.000 0.000 0.288 179 L C -0.104 176.844 176.870 0.132 0.000 1.046 179 L CA -0.543 54.410 54.840 0.188 0.000 0.805 179 L CB 1.499 43.640 42.059 0.137 0.000 1.193 179 L HN 0.645 nan 8.230 nan 0.000 0.426 180 E N 3.025 123.325 120.200 0.167 0.000 2.180 180 E HA 0.308 4.658 4.350 -0.000 0.000 0.283 180 E C -1.296 175.363 176.600 0.098 0.000 1.061 180 E CA -0.504 55.951 56.400 0.092 0.000 0.861 180 E CB 1.132 30.996 29.700 0.273 0.000 1.056 180 E HN 0.311 nan 8.360 nan 0.000 0.407 181 V N 5.095 125.048 119.914 0.065 0.000 2.417 181 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 181 V C 0.004 176.130 176.094 0.053 0.000 1.024 181 V CA -0.702 61.644 62.300 0.076 0.000 0.861 181 V CB 1.439 33.338 31.823 0.127 0.000 0.985 181 V HN 0.723 nan 8.190 nan 0.000 0.436 182 E N 4.782 125.005 120.200 0.039 0.000 2.227 182 E HA 0.551 4.901 4.350 -0.000 0.000 0.282 182 E C -1.030 175.572 176.600 0.004 0.000 1.015 182 E CA -0.517 55.897 56.400 0.023 0.000 0.823 182 E CB 1.058 30.772 29.700 0.023 0.000 1.081 182 E HN 0.595 nan 8.360 nan 0.000 0.396 183 L N 3.834 125.059 121.223 0.004 0.000 2.416 183 L HA 0.304 4.644 4.340 -0.000 0.000 0.263 183 L C 1.733 178.593 176.870 -0.015 0.000 1.065 183 L CA -0.839 53.994 54.840 -0.010 0.000 0.798 183 L CB 0.484 42.550 42.059 0.012 0.000 1.267 183 L HN 0.645 nan 8.230 nan 0.000 0.467 184 K N 0.612 120.998 120.400 -0.023 0.000 2.189 184 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 184 K C 1.104 177.698 176.600 -0.010 0.000 1.046 184 K CA 2.117 58.393 56.287 -0.019 0.000 0.928 184 K CB -0.071 32.418 32.500 -0.019 0.000 0.720 184 K HN 0.773 nan 8.250 nan 0.000 0.458 185 D N -1.919 118.477 120.400 -0.006 0.000 2.339 185 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 185 D C 1.043 177.341 176.300 -0.004 0.000 1.050 185 D CA 0.885 54.883 54.000 -0.005 0.000 0.856 185 D CB 0.392 41.190 40.800 -0.005 0.000 0.922 185 D HN 0.332 nan 8.370 nan 0.000 0.518 186 G N 0.344 109.142 108.800 -0.002 0.000 2.195 186 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 186 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 186 G C 0.426 175.327 174.900 0.002 0.000 0.984 186 G CA 0.443 45.544 45.100 0.001 0.000 0.633 186 G HN 0.821 nan 8.290 nan 0.000 0.525 187 S N 0.024 115.723 115.700 -0.002 0.000 2.652 187 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 187 S C 0.263 174.862 174.600 -0.002 0.000 1.243 187 S CA 0.725 58.922 58.200 -0.006 0.000 0.999 187 S CB 1.921 65.111 63.200 -0.017 0.000 0.973 187 S HN 1.633 nan 8.310 nan 0.000 0.544 188 T N -0.604 113.945 114.554 -0.008 0.000 2.932 188 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 188 T C -0.763 173.905 174.700 -0.053 0.000 1.039 188 T CA -1.106 60.988 62.100 -0.009 0.000 1.024 188 T CB 1.144 70.021 68.868 0.015 0.000 1.090 188 T HN 0.638 nan 8.240 nan 0.000 0.496 189 R N 0.912 121.381 120.500 -0.052 0.000 2.807 189 R HA 0.534 4.874 4.340 -0.000 0.000 0.276 189 R C -0.800 175.399 176.300 -0.167 0.000 0.979 189 R CA -0.988 55.042 56.100 -0.117 0.000 0.928 189 R CB 1.729 31.992 30.300 -0.060 0.000 1.191 189 R HN 0.699 nan 8.270 nan 0.000 0.471 190 L N 2.661 123.703 121.223 -0.301 0.000 2.292 190 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 190 L C -0.249 176.574 176.870 -0.077 0.000 1.065 190 L CA -0.767 53.867 54.840 -0.342 0.000 0.806 190 L CB 0.678 42.244 42.059 -0.821 0.000 1.175 190 L HN 0.115 nan 8.230 nan 0.000 0.431 191 L N 4.974 126.247 121.223 0.083 0.000 2.313 191 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 191 L C -2.184 174.824 176.870 0.231 0.000 1.013 191 L CA -1.888 53.031 54.840 0.132 0.000 0.816 191 L CB 1.647 43.768 42.059 0.103 0.000 1.236 191 L HN 0.242 nan 8.230 nan 0.000 0.419 192 P HA 0.054 nan 4.420 nan 0.000 0.264 192 P C 0.750 177.982 177.300 -0.113 0.000 1.193 192 P CA -0.167 62.866 63.100 -0.111 0.000 0.763 192 P CB 0.630 32.280 31.700 -0.083 0.000 0.810 193 M N 3.531 123.006 119.600 -0.207 0.000 2.149 193 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 193 M C 1.322 177.580 176.300 -0.070 0.000 1.064 193 M CA 2.032 57.272 55.300 -0.101 0.000 1.102 193 M CB -1.005 31.526 32.600 -0.115 0.000 1.369 193 M HN 0.274 nan 8.290 nan 0.000 0.408 194 Q N -1.112 118.628 119.800 -0.099 0.000 2.541 194 Q HA 0.026 4.366 4.340 -0.000 0.000 0.215 194 Q C 0.676 176.654 176.000 -0.036 0.000 0.977 194 Q CA 0.805 56.571 55.803 -0.062 0.000 0.934 194 Q CB -0.173 28.521 28.738 -0.073 0.000 0.988 194 Q HN 0.419 nan 8.270 nan 0.000 0.521 195 M N -0.408 119.174 119.600 -0.030 0.000 2.416 195 M HA 0.236 4.716 4.480 -0.000 0.000 0.337 195 M C -0.330 175.975 176.300 0.007 0.000 1.074 195 M CA -0.050 55.242 55.300 -0.014 0.000 0.968 195 M CB 0.678 33.265 32.600 -0.022 0.000 1.472 195 M HN -0.020 nan 8.290 nan 0.000 0.539 196 V N -0.915 119.011 119.914 0.020 0.000 2.864 196 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 196 V C -0.618 175.512 176.094 0.058 0.000 1.073 196 V CA -0.975 61.353 62.300 0.047 0.000 0.956 196 V CB 2.691 34.550 31.823 0.059 0.000 1.023 196 V HN 0.310 nan 8.190 nan 0.000 0.435 197 K N 3.027 123.482 120.400 0.092 0.000 2.367 197 K HA 0.647 4.967 4.320 -0.000 0.000 0.263 197 K C -1.146 175.509 176.600 0.091 0.000 1.000 197 K CA -0.601 55.741 56.287 0.092 0.000 0.891 197 K CB 1.629 34.199 32.500 0.116 0.000 1.117 197 K HN 0.748 nan 8.250 nan 0.000 0.443 198 V N 5.435 125.388 119.914 0.065 0.000 2.439 198 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 198 V C 0.080 176.205 176.094 0.050 0.000 1.040 198 V CA -0.131 62.205 62.300 0.059 0.000 1.002 198 V CB 0.630 32.483 31.823 0.049 0.000 1.000 198 V HN 0.825 nan 8.190 nan 0.000 0.477 199 Q N 2.563 122.394 119.800 0.051 0.000 2.486 199 Q HA 0.384 4.724 4.340 -0.000 0.000 0.274 199 Q C 1.267 177.286 176.000 0.031 0.000 1.076 199 Q CA -0.223 55.601 55.803 0.036 0.000 0.872 199 Q CB 1.584 30.341 28.738 0.032 0.000 1.383 199 Q HN 0.742 nan 8.270 nan 0.000 0.478 200 S N 0.396 116.109 115.700 0.023 0.000 2.382 200 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 200 S C 1.033 175.646 174.600 0.022 0.000 1.027 200 S CA 1.751 59.963 58.200 0.020 0.000 0.991 200 S CB -0.274 62.935 63.200 0.015 0.000 0.823 200 S HN 0.780 nan 8.310 nan 0.000 0.469 201 N N 1.560 120.273 118.700 0.021 0.000 2.177 201 N HA 0.153 4.893 4.740 -0.000 0.000 0.218 201 N C 0.071 175.598 175.510 0.027 0.000 1.182 201 N CA -0.411 52.651 53.050 0.021 0.000 0.882 201 N CB 0.191 38.687 38.487 0.015 0.000 1.052 201 N HN 0.804 nan 8.380 nan 0.000 0.519 202 R N -1.774 118.749 120.500 0.038 0.000 2.728 202 R HA 0.495 4.835 4.340 -0.000 0.000 0.274 202 R C -2.145 174.196 176.300 0.069 0.000 1.032 202 R CA -0.838 55.293 56.100 0.051 0.000 0.866 202 R CB 0.616 30.953 30.300 0.061 0.000 1.263 202 R HN -0.202 nan 8.270 nan 0.000 0.475 203 V N 1.654 121.614 119.914 0.077 0.000 2.394 203 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 203 V C -0.729 175.446 176.094 0.136 0.000 1.031 203 V CA -0.568 61.790 62.300 0.097 0.000 0.881 203 V CB 1.045 32.918 31.823 0.084 0.000 0.982 203 V HN 0.737 nan 8.190 nan 0.000 0.451 204 H N 3.608 122.711 119.070 0.055 0.000 2.459 204 H HA 0.670 5.226 4.556 -0.000 0.000 0.332 204 H C -0.952 174.430 175.328 0.089 0.000 1.094 204 H CA -0.450 55.636 56.048 0.065 0.000 1.224 204 H CB 1.776 31.565 29.762 0.045 0.000 1.449 204 H HN 0.391 nan 8.280 nan 0.000 0.484 205 V N 6.049 125.714 119.914 -0.415 0.000 2.304 205 V HA 0.064 4.184 4.120 -0.000 0.000 0.278 205 V C 0.871 176.780 176.094 -0.309 0.000 1.018 205 V CA -0.723 61.463 62.300 -0.189 0.000 0.814 205 V CB 0.793 32.670 31.823 0.091 0.000 1.021 205 V HN 0.876 nan 8.190 nan 0.000 0.440 206 N N 4.842 123.449 118.700 -0.155 0.000 2.270 206 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 206 N C 1.847 177.340 175.510 -0.028 0.000 1.016 206 N CA 1.707 54.739 53.050 -0.029 0.000 0.870 206 N CB 0.193 38.732 38.487 0.086 0.000 0.979 206 N HN 0.702 nan 8.380 nan 0.000 0.431 207 A N 0.073 122.864 122.820 -0.048 0.000 1.933 207 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 207 A C 0.675 178.210 177.584 -0.082 0.000 1.175 207 A CA 0.837 52.834 52.037 -0.066 0.000 0.628 207 A CB -0.262 18.689 19.000 -0.081 0.000 0.814 207 A HN 0.301 nan 8.150 nan 0.000 0.444 208 L N 0.274 121.449 121.223 -0.081 0.000 2.365 208 L HA 0.371 4.711 4.340 -0.000 0.000 0.273 208 L C 0.233 177.164 176.870 0.103 0.000 1.000 208 L CA -0.789 54.011 54.840 -0.068 0.000 0.819 208 L CB 2.184 44.048 42.059 -0.325 0.000 1.284 208 L HN 0.291 nan 8.230 nan 0.000 0.418 209 S N -0.182 115.589 115.700 0.118 0.000 2.614 209 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 209 S C 1.188 175.976 174.600 0.313 0.000 1.303 209 S CA -0.139 58.162 58.200 0.169 0.000 1.000 209 S CB 1.469 64.732 63.200 0.105 0.000 0.935 209 S HN 0.742 nan 8.310 nan 0.000 0.551 210 S N 0.560 116.388 115.700 0.214 0.000 2.399 210 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 210 S C 1.342 176.083 174.600 0.236 0.000 1.022 210 S CA 1.162 59.453 58.200 0.151 0.000 0.983 210 S CB -0.923 62.261 63.200 -0.026 0.000 0.803 210 S HN 0.910 nan 8.310 nan 0.000 0.480 211 D N 1.655 122.161 120.400 0.177 0.000 2.348 211 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 211 D C 1.600 178.010 176.300 0.184 0.000 0.970 211 D CA 0.435 54.522 54.000 0.145 0.000 0.889 211 D CB -0.335 40.521 40.800 0.093 0.000 0.912 211 D HN 0.473 nan 8.370 nan 0.000 0.524 212 L N -0.932 120.436 121.223 0.242 0.000 2.592 212 L HA 0.166 4.506 4.340 -0.000 0.000 0.227 212 L C 1.568 178.581 176.870 0.239 0.000 1.127 212 L CA -0.245 54.728 54.840 0.223 0.000 0.884 212 L CB -0.231 41.911 42.059 0.138 0.000 1.065 212 L HN -0.180 nan 8.230 nan 0.000 0.457 213 F N 0.819 120.823 119.950 0.090 0.000 2.163 213 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 213 F C 2.634 178.426 175.800 -0.013 0.000 1.094 213 F CA 1.203 59.233 58.000 0.050 0.000 1.290 213 F CB -0.517 38.495 39.000 0.021 0.000 1.017 213 F HN 0.049 nan 8.300 nan 0.000 0.483 214 A N 0.096 123.019 122.820 0.172 0.000 1.986 214 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 214 A C 2.471 180.027 177.584 -0.046 0.000 1.171 214 A CA 1.825 53.892 52.037 0.051 0.000 0.640 214 A CB -1.590 17.438 19.000 0.047 0.000 0.811 214 A HN 0.403 nan 8.150 nan 0.000 0.451 215 G N -0.686 108.083 108.800 -0.052 0.000 2.744 215 G HA2 0.202 4.162 3.960 -0.000 0.000 0.211 215 G HA3 0.202 4.162 3.960 -0.000 0.000 0.211 215 G C 0.610 175.070 174.900 -0.733 0.000 1.143 215 G CA -0.105 44.875 45.100 -0.201 0.000 0.788 215 G HN 0.494 nan 8.290 nan 0.000 0.534 216 I N 2.015 122.145 120.570 -0.734 0.000 2.741 216 I HA 0.044 4.214 4.170 -0.000 0.000 0.288 216 I C -1.870 173.898 176.117 -0.581 0.000 1.192 216 I CA -1.446 59.322 61.300 -0.885 0.000 1.426 216 I CB 0.626 38.386 38.000 -0.400 0.000 1.367 216 I HN -0.076 nan 8.210 nan 0.000 0.563 217 P HA -0.051 nan 4.420 nan 0.000 0.260 217 P C -0.115 177.000 177.300 -0.308 0.000 1.172 217 P CA 0.179 63.052 63.100 -0.378 0.000 0.760 217 P CB 0.169 31.653 31.700 -0.361 0.000 0.773 218 T N 1.419 115.821 114.554 -0.252 0.000 2.847 218 T HA 0.606 4.956 4.350 -0.000 0.000 0.279 218 T C 0.543 175.112 174.700 -0.219 0.000 0.984 218 T CA -0.808 61.163 62.100 -0.216 0.000 0.988 218 T CB 0.498 69.271 68.868 -0.159 0.000 1.040 218 T HN 0.314 nan 8.240 nan 0.000 0.528 219 I N -1.041 119.406 120.570 -0.205 0.000 2.607 219 I HA 0.527 4.697 4.170 -0.000 0.000 0.305 219 I C 1.001 177.049 176.117 -0.115 0.000 0.995 219 I CA -1.389 59.801 61.300 -0.184 0.000 1.148 219 I CB 1.943 39.806 38.000 -0.228 0.000 1.323 219 I HN 0.846 nan 8.210 nan 0.000 0.461 220 K N 1.913 122.259 120.400 -0.091 0.000 2.262 220 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 220 K C 0.135 176.716 176.600 -0.032 0.000 1.049 220 K CA 0.197 56.447 56.287 -0.061 0.000 0.979 220 K CB -0.015 32.449 32.500 -0.060 0.000 0.773 220 K HN 0.603 nan 8.250 nan 0.000 0.474 221 S N 2.184 117.876 115.700 -0.014 0.000 2.472 221 S HA 0.268 4.738 4.470 -0.000 0.000 0.303 221 S C -2.373 172.263 174.600 0.061 0.000 1.099 221 S CA -1.409 56.801 58.200 0.016 0.000 1.077 221 S CB 1.897 65.108 63.200 0.019 0.000 1.031 221 S HN -0.009 nan 8.310 nan 0.000 0.487 222 P HA 0.090 nan 4.420 nan 0.000 0.249 222 P C 0.949 178.389 177.300 0.234 0.000 1.229 222 P CA 0.411 63.592 63.100 0.135 0.000 0.788 222 P CB -0.109 31.638 31.700 0.078 0.000 1.072 223 T N -3.835 110.803 114.554 0.140 0.000 3.084 223 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 223 T C 0.210 174.905 174.700 -0.009 0.000 1.008 223 T CA -0.374 61.716 62.100 -0.018 0.000 0.900 223 T CB -0.262 68.554 68.868 -0.087 0.000 1.084 223 T HN 0.240 nan 8.240 nan 0.000 0.538 224 E N -0.506 119.833 120.200 0.232 0.000 2.433 224 E HA 0.726 5.076 4.350 -0.000 0.000 0.278 224 E C -1.964 174.803 176.600 0.279 0.000 0.976 224 E CA -1.269 55.282 56.400 0.252 0.000 0.793 224 E CB 2.186 31.939 29.700 0.087 0.000 1.311 224 E HN 0.010 nan 8.360 nan 0.000 0.460 225 V N 1.151 121.180 119.914 0.192 0.000 2.760 225 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 225 V C -0.688 175.398 176.094 -0.013 0.000 1.077 225 V CA 0.067 62.358 62.300 -0.015 0.000 0.910 225 V CB 2.101 33.788 31.823 -0.227 0.000 1.008 225 V HN 0.956 nan 8.190 nan 0.000 0.424 226 T N 3.925 118.447 114.554 -0.053 0.000 2.918 226 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 226 T C 1.333 176.017 174.700 -0.027 0.000 1.001 226 T CA -0.536 61.546 62.100 -0.029 0.000 1.041 226 T CB 1.311 70.156 68.868 -0.038 0.000 1.028 226 T HN 0.546 nan 8.240 nan 0.000 0.511 227 L N 0.818 122.043 121.223 0.004 0.000 2.043 227 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 227 L C 2.563 179.439 176.870 0.010 0.000 1.075 227 L CA 1.199 56.052 54.840 0.022 0.000 0.752 227 L CB -0.816 41.262 42.059 0.032 0.000 0.891 227 L HN 0.624 nan 8.230 nan 0.000 0.432 228 L N -0.043 121.173 121.223 -0.012 0.000 2.046 228 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 228 L C 2.390 179.181 176.870 -0.131 0.000 1.077 228 L CA 1.785 56.601 54.840 -0.040 0.000 0.747 228 L CB -0.438 41.590 42.059 -0.052 0.000 0.896 228 L HN 0.197 nan 8.230 nan 0.000 0.432 229 E N -0.581 119.530 120.200 -0.149 0.000 2.077 229 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 229 E C 2.057 178.546 176.600 -0.185 0.000 0.989 229 E CA 1.381 57.654 56.400 -0.211 0.000 0.800 229 E CB -0.135 29.436 29.700 -0.216 0.000 0.746 229 E HN 0.611 nan 8.360 nan 0.000 0.452 230 E N 0.744 120.879 120.200 -0.108 0.000 2.058 230 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 230 E C 1.693 178.321 176.600 0.046 0.000 0.997 230 E CA 1.350 57.748 56.400 -0.005 0.000 0.801 230 E CB -0.076 29.686 29.700 0.103 0.000 0.746 230 E HN 0.180 nan 8.360 nan 0.000 0.450 231 D N 0.266 120.691 120.400 0.043 0.000 2.144 231 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 231 D C 1.749 178.111 176.300 0.103 0.000 0.984 231 D CA 1.061 55.126 54.000 0.108 0.000 0.834 231 D CB 0.113 41.017 40.800 0.174 0.000 0.955 231 D HN 0.026 nan 8.370 nan 0.000 0.465 232 K N -0.235 120.119 120.400 -0.077 0.000 2.097 232 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 232 K C 2.163 178.728 176.600 -0.059 0.000 1.050 232 K CA 0.638 56.795 56.287 -0.216 0.000 0.938 232 K CB 0.018 32.176 32.500 -0.569 0.000 0.718 232 K HN 0.212 nan 8.250 nan 0.000 0.442 233 I N 0.792 121.318 120.570 -0.074 0.000 2.163 233 I HA -0.334 3.836 4.170 -0.000 0.000 0.240 233 I C 2.471 178.646 176.117 0.096 0.000 1.081 233 I CA 1.045 62.328 61.300 -0.029 0.000 1.353 233 I CB -0.327 37.612 38.000 -0.103 0.000 1.054 233 I HN 0.209 nan 8.210 nan 0.000 0.407 234 C N 0.800 120.171 119.300 0.119 0.000 2.432 234 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 234 C C 2.972 178.027 174.990 0.109 0.000 1.249 234 C CA 0.973 60.062 59.018 0.118 0.000 1.725 234 C CB -1.838 25.969 27.740 0.110 0.000 2.028 234 C HN 0.687 nan 8.230 nan 0.000 0.477 235 G N -1.239 107.647 108.800 0.143 0.000 2.418 235 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 235 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 235 G C 1.414 176.411 174.900 0.160 0.000 1.158 235 G CA 1.066 46.263 45.100 0.162 0.000 0.771 235 G HN 0.598 nan 8.290 nan 0.000 0.545 236 Y N 1.135 121.471 120.300 0.061 0.000 2.145 236 Y HA -0.157 4.392 4.550 -0.000 0.000 0.286 236 Y C 2.867 178.764 175.900 -0.006 0.000 1.145 236 Y CA 1.863 59.982 58.100 0.031 0.000 1.148 236 Y CB -0.204 38.243 38.460 -0.023 0.000 0.981 236 Y HN 0.047 nan 8.280 nan 0.000 0.507 237 V N 0.325 120.303 119.914 0.107 0.000 2.307 237 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 237 V C 2.675 178.727 176.094 -0.070 0.000 1.045 237 V CA 1.742 64.034 62.300 -0.013 0.000 1.024 237 V CB -1.647 30.184 31.823 0.014 0.000 0.651 237 V HN 0.552 nan 8.190 nan 0.000 0.449 238 A N 0.824 123.627 122.820 -0.028 0.000 1.940 238 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 238 A C 2.408 179.947 177.584 -0.075 0.000 1.176 238 A CA 2.003 54.015 52.037 -0.041 0.000 0.631 238 A CB -1.280 17.712 19.000 -0.013 0.000 0.814 238 A HN 0.553 nan 8.150 nan 0.000 0.446 239 G N -0.695 108.064 108.800 -0.068 0.000 2.448 239 G HA2 0.023 3.983 3.960 -0.000 0.000 0.219 239 G HA3 0.023 3.983 3.960 -0.000 0.000 0.219 239 G C 1.440 176.277 174.900 -0.104 0.000 1.127 239 G CA 1.188 46.255 45.100 -0.054 0.000 0.766 239 G HN 0.731 nan 8.290 nan 0.000 0.552 240 G N 0.951 109.656 108.800 -0.158 0.000 2.432 240 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 240 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 240 G C 1.750 176.582 174.900 -0.113 0.000 1.135 240 G CA 0.699 45.715 45.100 -0.140 0.000 0.767 240 G HN 0.447 nan 8.290 nan 0.000 0.550 241 L N -0.457 120.692 121.223 -0.123 0.000 1.990 241 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 241 L C 2.904 179.682 176.870 -0.154 0.000 1.072 241 L CA 1.977 56.750 54.840 -0.112 0.000 0.755 241 L CB -0.322 41.678 42.059 -0.098 0.000 0.889 241 L HN 0.308 nan 8.230 nan 0.000 0.432 242 M N -1.689 117.746 119.600 -0.275 0.000 2.160 242 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 242 M C 2.098 178.198 176.300 -0.333 0.000 1.073 242 M CA 1.711 56.771 55.300 -0.400 0.000 1.142 242 M CB 0.025 32.202 32.600 -0.705 0.000 1.358 242 M HN 0.094 nan 8.290 nan 0.000 0.422 243 Y N -0.504 119.756 120.300 -0.067 0.000 2.517 243 Y HA 0.258 4.808 4.550 0.000 0.000 0.281 243 Y C 2.189 178.053 175.900 -0.060 0.000 1.125 243 Y CA 0.635 58.696 58.100 -0.066 0.000 1.283 243 Y CB -0.640 37.768 38.460 -0.087 0.000 1.042 243 Y HN 0.319 nan 8.280 nan 0.000 0.547 244 A N -0.491 122.354 122.820 0.042 0.000 2.308 244 A HA 0.442 4.762 4.320 -0.000 0.000 0.217 244 A C 2.236 179.831 177.584 0.017 0.000 1.216 244 A CA 0.649 52.700 52.037 0.024 0.000 0.864 244 A CB -0.650 18.348 19.000 -0.002 0.000 0.902 244 A HN 0.269 nan 8.150 nan 0.000 0.499 245 A N 1.602 124.424 122.820 0.002 0.000 1.917 245 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 245 A C 0.217 177.810 177.584 0.014 0.000 1.182 245 A CA 2.017 54.053 52.037 -0.002 0.000 0.633 245 A CB -1.603 17.383 19.000 -0.023 0.000 0.819 245 A HN 0.439 nan 8.150 nan 0.000 0.448 246 P HA -0.175 nan 4.420 nan 0.000 0.216 246 P C 0.378 177.695 177.300 0.028 0.000 1.153 246 P CA 1.645 64.761 63.100 0.027 0.000 0.858 246 P CB -0.165 31.555 31.700 0.034 0.000 0.789 247 K N -0.674 119.746 120.400 0.032 0.000 2.627 247 K HA 0.132 4.452 4.320 -0.000 0.000 0.212 247 K C 0.649 177.272 176.600 0.039 0.000 1.041 247 K CA 0.069 56.378 56.287 0.036 0.000 1.205 247 K CB -0.069 32.457 32.500 0.043 0.000 0.936 247 K HN 0.053 nan 8.250 nan 0.000 0.489 248 R N 1.284 121.804 120.500 0.033 0.000 2.548 248 R HA 0.315 4.655 4.340 -0.000 0.000 0.280 248 R C -1.570 174.747 176.300 0.028 0.000 1.061 248 R CA -0.677 55.445 56.100 0.037 0.000 0.915 248 R CB 0.938 31.260 30.300 0.036 0.000 1.210 248 R HN 0.034 nan 8.270 nan 0.000 0.442 249 K N 1.973 122.390 120.400 0.029 0.000 1.032 249 K HA -0.045 4.275 4.320 -0.000 0.000 1.058 249 K C -1.378 175.243 176.600 0.035 0.000 0.527 249 K CA 0.339 56.647 56.287 0.036 0.000 0.772 249 K CB -0.861 31.669 32.500 0.050 0.000 3.528 249 K HN 0.770 nan 8.250 nan 0.000 0.104 250 S N 0.554 116.268 115.700 0.023 0.000 2.566 250 S HA 0.668 5.138 4.470 -0.000 0.000 0.280 250 S C 0.867 175.475 174.600 0.012 0.000 1.343 250 S CA -0.067 58.142 58.200 0.016 0.000 1.036 250 S CB 1.244 64.450 63.200 0.010 0.000 0.866 250 S HN 1.219 nan 8.310 nan 0.000 0.526 251 V N 0.000 119.918 119.914 0.006 0.000 2.409 251 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556