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 1jgy_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 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 0.000 176.334 176.300 0.057 0.000 2.045 11 D CA 0.000 54.026 54.000 0.044 0.000 0.868 11 D CB 0.000 40.823 40.800 0.038 0.000 0.688 12 L N 0.685 121.935 121.223 0.045 0.000 1.991 12 L HA -0.283 4.057 4.340 -0.000 0.000 0.221 12 L C 2.824 179.731 176.870 0.061 0.000 1.079 12 L CA 2.848 57.716 54.840 0.048 0.000 0.778 12 L CB -0.851 41.227 42.059 0.032 0.000 0.893 12 L HN 0.710 nan 8.230 nan 0.000 0.437 13 A N -1.137 121.714 122.820 0.052 0.000 1.884 13 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 13 A C 2.489 180.125 177.584 0.087 0.000 1.197 13 A CA 2.569 54.637 52.037 0.052 0.000 0.637 13 A CB -1.028 17.995 19.000 0.038 0.000 0.827 13 A HN 0.421 nan 8.150 nan 0.000 0.450 14 S N -1.311 114.461 115.700 0.119 0.000 2.419 14 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 14 S C 1.822 176.614 174.600 0.320 0.000 1.016 14 S CA 1.313 59.642 58.200 0.216 0.000 0.974 14 S CB -0.472 62.854 63.200 0.210 0.000 0.786 14 S HN 0.479 nan 8.310 nan 0.000 0.492 15 L N 1.639 122.985 121.223 0.206 0.000 2.007 15 L HA 0.164 4.504 4.340 -0.000 0.000 0.205 15 L C 2.493 179.492 176.870 0.215 0.000 1.073 15 L CA 2.046 57.008 54.840 0.203 0.000 0.744 15 L CB -1.123 41.006 42.059 0.116 0.000 0.898 15 L HN 0.253 nan 8.230 nan 0.000 0.435 16 A N -0.397 122.510 122.820 0.145 0.000 1.917 16 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 16 A C 2.283 179.960 177.584 0.156 0.000 1.182 16 A CA 2.184 54.295 52.037 0.123 0.000 0.633 16 A CB -1.102 17.938 19.000 0.067 0.000 0.819 16 A HN 0.526 nan 8.150 nan 0.000 0.448 17 I N -1.743 118.902 120.570 0.125 0.000 2.286 17 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 17 I C 2.068 178.284 176.117 0.164 0.000 1.115 17 I CA 1.378 62.732 61.300 0.091 0.000 1.392 17 I CB -0.432 37.549 38.000 -0.031 0.000 1.065 17 I HN 0.418 nan 8.210 nan 0.000 0.418 18 Y N -0.003 120.476 120.300 0.298 0.000 2.286 18 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 18 Y C 2.739 178.815 175.900 0.293 0.000 1.124 18 Y CA 1.379 59.662 58.100 0.305 0.000 1.178 18 Y CB -0.803 37.755 38.460 0.164 0.000 1.010 18 Y HN 0.085 nan 8.280 nan 0.000 0.536 19 S N 0.298 116.203 115.700 0.342 0.000 2.359 19 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 19 S C 1.849 176.590 174.600 0.234 0.000 1.039 19 S CA 1.692 60.035 58.200 0.239 0.000 1.042 19 S CB -0.950 62.350 63.200 0.167 0.000 0.915 19 S HN 0.461 nan 8.310 nan 0.000 0.439 20 F N 0.692 120.703 119.950 0.101 0.000 2.154 20 F HA -0.171 4.355 4.527 -0.000 0.000 0.301 20 F C 1.812 177.634 175.800 0.037 0.000 1.087 20 F CA 1.380 59.393 58.000 0.022 0.000 1.274 20 F CB -0.344 38.576 39.000 -0.132 0.000 1.009 20 F HN 0.228 nan 8.300 nan 0.000 0.485 21 W N 0.257 121.684 121.300 0.212 0.000 2.402 21 W HA -0.087 4.573 4.660 -0.000 0.000 0.286 21 W C 2.307 178.866 176.519 0.067 0.000 1.221 21 W CA 1.206 58.632 57.345 0.135 0.000 1.257 21 W CB -0.501 29.031 29.460 0.119 0.000 1.120 21 W HN -0.011 nan 8.180 nan 0.000 0.551 22 I N -0.950 119.789 120.570 0.281 0.000 2.163 22 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 22 I C 2.340 178.500 176.117 0.071 0.000 1.081 22 I CA 1.404 62.807 61.300 0.171 0.000 1.353 22 I CB -0.910 37.186 38.000 0.160 0.000 1.054 22 I HN -0.078 nan 8.210 nan 0.000 0.407 23 F N 1.718 121.592 119.950 -0.128 0.000 2.065 23 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 23 F C 2.265 177.900 175.800 -0.275 0.000 1.112 23 F CA 1.821 59.680 58.000 -0.236 0.000 1.212 23 F CB -0.491 38.271 39.000 -0.396 0.000 0.975 23 F HN -0.069 nan 8.300 nan 0.000 0.476 24 L N 0.708 121.675 121.223 -0.426 0.000 2.081 24 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 24 L C 2.494 179.218 176.870 -0.242 0.000 1.080 24 L CA 1.993 56.569 54.840 -0.441 0.000 0.754 24 L CB -1.324 40.520 42.059 -0.358 0.000 0.893 24 L HN 0.281 nan 8.230 nan 0.000 0.433 25 A N -0.727 122.038 122.820 -0.092 0.000 1.858 25 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 25 A C 2.378 179.955 177.584 -0.011 0.000 1.190 25 A CA 1.625 53.671 52.037 0.015 0.000 0.617 25 A CB -1.627 17.415 19.000 0.070 0.000 0.827 25 A HN 0.494 nan 8.150 nan 0.000 0.443 26 G N -0.371 108.372 108.800 -0.095 0.000 2.442 26 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 26 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 26 G C 1.483 176.346 174.900 -0.062 0.000 1.141 26 G CA 1.304 46.366 45.100 -0.064 0.000 0.763 26 G HN 0.496 nan 8.290 nan 0.000 0.554 27 L N 0.657 121.709 121.223 -0.287 0.000 2.056 27 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 27 L C 2.573 179.410 176.870 -0.055 0.000 1.078 27 L CA 1.255 55.959 54.840 -0.227 0.000 0.749 27 L CB -0.286 41.481 42.059 -0.486 0.000 0.901 27 L HN 0.241 nan 8.230 nan 0.000 0.433 28 I N -1.725 118.818 120.570 -0.044 0.000 2.676 28 I HA -0.263 3.907 4.170 -0.000 0.000 0.259 28 I C 2.179 178.289 176.117 -0.012 0.000 1.194 28 I CA 0.876 62.163 61.300 -0.021 0.000 1.473 28 I CB -0.304 37.723 38.000 0.044 0.000 1.096 28 I HN 0.346 nan 8.210 nan 0.000 0.443 29 Y N 1.135 121.422 120.300 -0.021 0.000 2.130 29 Y HA -0.337 4.213 4.550 0.000 0.000 0.287 29 Y C 2.660 178.508 175.900 -0.086 0.000 1.124 29 Y CA 1.690 59.808 58.100 0.029 0.000 1.118 29 Y CB -0.872 37.667 38.460 0.130 0.000 0.994 29 Y HN 0.172 nan 8.280 nan 0.000 0.497 30 Y N 0.548 120.792 120.300 -0.093 0.000 2.069 30 Y HA -0.328 4.222 4.550 0.000 0.000 0.278 30 Y C 2.166 177.915 175.900 -0.251 0.000 1.175 30 Y CA 2.180 60.175 58.100 -0.174 0.000 1.134 30 Y CB -0.998 37.403 38.460 -0.099 0.000 0.965 30 Y HN 0.215 nan 8.280 nan 0.000 0.498 31 L N -0.094 120.843 121.223 -0.476 0.000 2.079 31 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 31 L C 2.614 179.176 176.870 -0.514 0.000 1.081 31 L CA 1.750 56.261 54.840 -0.549 0.000 0.752 31 L CB -0.575 41.303 42.059 -0.301 0.000 0.896 31 L HN 0.295 nan 8.230 nan 0.000 0.433 32 Q N 0.085 119.539 119.800 -0.576 0.000 2.020 32 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 32 Q C 2.230 177.806 176.000 -0.707 0.000 0.974 32 Q CA 2.507 57.875 55.803 -0.725 0.000 0.829 32 Q CB -0.540 27.435 28.738 -1.271 0.000 0.894 32 Q HN 0.544 nan 8.270 nan 0.000 0.433 33 T N -1.582 112.529 114.554 -0.738 0.000 2.977 33 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 33 T C 1.342 175.793 174.700 -0.414 0.000 1.105 33 T CA 1.168 62.942 62.100 -0.543 0.000 1.116 33 T CB -0.135 68.439 68.868 -0.490 0.000 0.878 33 T HN 0.174 nan 8.240 nan 0.000 0.509 34 E N 1.668 121.599 120.200 -0.448 0.000 2.158 34 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 34 E C 1.705 178.136 176.600 -0.282 0.000 0.982 34 E CA 0.453 56.636 56.400 -0.361 0.000 0.823 34 E CB -0.288 29.117 29.700 -0.491 0.000 0.766 34 E HN 0.617 nan 8.360 nan 0.000 0.468 35 N N 0.141 118.650 118.700 -0.319 0.000 2.434 35 N HA 0.069 4.809 4.740 -0.000 0.000 0.196 35 N C 0.843 176.188 175.510 -0.276 0.000 1.183 35 N CA 0.189 53.094 53.050 -0.242 0.000 0.849 35 N CB 0.226 38.579 38.487 -0.224 0.000 0.992 35 N HN 0.179 nan 8.380 nan 0.000 0.460 36 M N -0.496 118.876 119.600 -0.380 0.000 2.404 36 M HA 0.179 4.659 4.480 -0.000 0.000 0.271 36 M C 1.198 177.353 176.300 -0.242 0.000 1.128 36 M CA -0.020 54.935 55.300 -0.574 0.000 0.982 36 M CB 0.478 32.594 32.600 -0.806 0.000 1.445 36 M HN -0.083 nan 8.290 nan 0.000 0.495 37 R N 0.622 121.046 120.500 -0.127 0.000 2.316 37 R HA 0.073 4.413 4.340 -0.000 0.000 0.202 37 R C 0.002 176.323 176.300 0.035 0.000 1.029 37 R CA 0.741 56.822 56.100 -0.031 0.000 1.018 37 R CB 0.220 30.516 30.300 -0.006 0.000 0.888 37 R HN 0.386 nan 8.270 nan 0.000 0.471 38 E N -1.358 118.880 120.200 0.063 0.000 2.340 38 E HA 0.271 4.621 4.350 -0.000 0.000 0.273 38 E C -0.022 176.690 176.600 0.187 0.000 0.891 38 E CA -0.104 56.355 56.400 0.099 0.000 0.757 38 E CB 2.080 31.816 29.700 0.060 0.000 1.231 38 E HN 0.109 nan 8.360 nan 0.000 0.439 39 G N 1.251 110.124 108.800 0.122 0.000 2.284 39 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 39 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 39 G C -0.205 174.712 174.900 0.028 0.000 0.997 39 G CA 0.606 45.747 45.100 0.068 0.000 0.621 39 G HN 0.416 nan 8.290 nan 0.000 0.534 40 Y N 1.300 121.594 120.300 -0.011 0.000 2.432 40 Y HA 0.585 5.135 4.550 0.000 0.000 0.322 40 Y C -1.853 174.045 175.900 -0.003 0.000 1.246 40 Y CA -2.345 55.751 58.100 -0.006 0.000 1.268 40 Y CB 0.931 39.387 38.460 -0.006 0.000 1.276 40 Y HN -0.041 nan 8.280 nan 0.000 0.499 41 P HA 0.173 nan 4.420 nan 0.000 0.275 41 P C -0.576 176.693 177.300 -0.052 0.000 1.227 41 P CA -0.352 62.816 63.100 0.113 0.000 0.781 41 P CB 0.506 32.258 31.700 0.087 0.000 0.906 42 L N 2.059 123.183 121.223 -0.165 0.000 2.498 42 L HA 0.057 4.397 4.340 -0.000 0.000 0.293 42 L C 1.211 178.021 176.870 -0.099 0.000 1.271 42 L CA 0.774 55.485 54.840 -0.215 0.000 0.831 42 L CB -0.298 41.642 42.059 -0.198 0.000 1.091 42 L HN 0.559 nan 8.230 nan 0.000 0.535 43 E N -0.081 120.062 120.200 -0.094 0.000 2.430 43 E HA 0.388 4.738 4.350 -0.000 0.000 0.279 43 E C -1.422 175.149 176.600 -0.048 0.000 1.003 43 E CA -1.055 55.311 56.400 -0.057 0.000 0.801 43 E CB 1.073 30.741 29.700 -0.053 0.000 1.313 43 E HN 0.404 nan 8.360 nan 0.000 0.459 44 N N 0.721 119.403 118.700 -0.030 0.000 2.285 44 N HA 0.004 4.743 4.740 -0.000 0.000 0.262 44 N C 0.649 176.146 175.510 -0.022 0.000 1.299 44 N CA -0.003 53.037 53.050 -0.016 0.000 0.930 44 N CB 0.387 38.872 38.487 -0.004 0.000 1.157 44 N HN 0.567 nan 8.380 nan 0.000 0.532 45 E N 0.003 120.204 120.200 0.001 0.000 2.338 45 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 45 E C 0.306 176.882 176.600 -0.040 0.000 1.007 45 E CA 0.954 57.349 56.400 -0.009 0.000 0.849 45 E CB -0.149 29.603 29.700 0.087 0.000 0.774 45 E HN 0.604 nan 8.360 nan 0.000 0.506 46 D N -0.989 119.399 120.400 -0.020 0.000 2.339 46 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 46 D C 1.278 177.557 176.300 -0.035 0.000 1.050 46 D CA 0.622 54.607 54.000 -0.024 0.000 0.856 46 D CB 0.513 41.309 40.800 -0.007 0.000 0.922 46 D HN 0.126 nan 8.370 nan 0.000 0.518 47 G N -0.105 108.670 108.800 -0.041 0.000 2.176 47 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 47 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 47 G C 0.448 175.330 174.900 -0.030 0.000 0.986 47 G CA 0.290 45.365 45.100 -0.043 0.000 0.643 47 G HN 0.743 nan 8.290 nan 0.000 0.522 48 T N -0.469 114.072 114.554 -0.022 0.000 2.909 48 T HA 0.632 4.982 4.350 -0.000 0.000 0.286 48 T C -2.593 172.098 174.700 -0.015 0.000 1.002 48 T CA -1.816 60.275 62.100 -0.014 0.000 1.074 48 T CB 2.273 71.136 68.868 -0.008 0.000 0.984 48 T HN 0.024 nan 8.240 nan 0.000 0.495 49 P HA 0.261 nan 4.420 nan 0.000 0.261 49 P C -0.172 177.125 177.300 -0.005 0.000 1.183 49 P CA -0.021 63.075 63.100 -0.007 0.000 0.761 49 P CB 0.035 31.737 31.700 0.003 0.000 0.785 50 A N 3.970 126.784 122.820 -0.010 0.000 2.386 50 A HA 0.448 4.768 4.320 -0.000 0.000 0.246 50 A C 1.518 179.104 177.584 0.005 0.000 1.089 50 A CA 0.454 52.488 52.037 -0.006 0.000 0.790 50 A CB -0.262 18.730 19.000 -0.014 0.000 1.042 50 A HN 0.556 nan 8.150 nan 0.000 0.497 51 A N 1.133 123.957 122.820 0.007 0.000 1.836 51 A HA -0.031 4.289 4.320 -0.000 0.000 0.212 51 A C 1.218 178.811 177.584 0.016 0.000 1.243 51 A CA 1.591 53.635 52.037 0.011 0.000 0.620 51 A CB -1.034 17.972 19.000 0.009 0.000 0.889 51 A HN 1.010 nan 8.150 nan 0.000 0.463 52 N N 0.208 118.918 118.700 0.016 0.000 2.475 52 N HA 0.102 4.842 4.740 -0.000 0.000 0.267 52 N C 0.127 175.658 175.510 0.035 0.000 1.169 52 N CA 0.141 53.204 53.050 0.023 0.000 0.947 52 N CB 0.591 39.089 38.487 0.018 0.000 1.061 52 N HN 0.291 nan 8.380 nan 0.000 0.466 53 Q N 2.484 122.316 119.800 0.052 0.000 2.204 53 Q HA 0.245 4.585 4.340 -0.000 0.000 0.209 53 Q C 0.565 176.640 176.000 0.125 0.000 0.861 53 Q CA 0.204 56.062 55.803 0.091 0.000 0.971 53 Q CB -0.037 28.763 28.738 0.103 0.000 1.095 53 Q HN 0.910 nan 8.270 nan 0.000 0.486 54 G N 2.259 111.109 108.800 0.082 0.000 2.760 54 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 54 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 54 G C -1.943 172.965 174.900 0.014 0.000 1.359 54 G CA -0.223 44.921 45.100 0.074 0.000 0.861 54 G HN 0.143 nan 8.290 nan 0.000 0.541 55 P HA 0.203 nan 4.420 nan 0.000 0.230 55 P C 0.467 177.644 177.300 -0.206 0.000 1.168 55 P CA 0.601 63.574 63.100 -0.212 0.000 0.793 55 P CB 0.163 31.636 31.700 -0.380 0.000 0.851 56 F N 3.552 123.534 119.950 0.054 0.000 2.427 56 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 56 F C -1.560 174.223 175.800 -0.027 0.000 1.100 56 F CA -2.666 55.331 58.000 -0.006 0.000 1.191 56 F CB -0.084 38.844 39.000 -0.120 0.000 1.128 56 F HN -0.062 nan 8.300 nan 0.000 0.533 57 P HA 0.292 nan 4.420 nan 0.000 0.294 57 P C -0.629 176.677 177.300 0.010 0.000 1.294 57 P CA -0.476 62.675 63.100 0.086 0.000 0.827 57 P CB 1.442 33.207 31.700 0.108 0.000 0.992 58 L N 4.836 126.061 121.223 0.003 0.000 2.573 58 L HA 0.027 4.367 4.340 -0.000 0.000 0.290 58 L C -1.228 175.615 176.870 -0.046 0.000 1.247 58 L CA -0.832 53.984 54.840 -0.040 0.000 0.876 58 L CB -0.459 41.603 42.059 0.005 0.000 1.123 58 L HN 0.339 nan 8.230 nan 0.000 0.505 59 P HA 0.132 nan 4.420 nan 0.000 0.276 59 P C -1.167 176.115 177.300 -0.030 0.000 1.261 59 P CA -0.671 62.391 63.100 -0.064 0.000 0.800 59 P CB 0.655 32.296 31.700 -0.099 0.000 1.066 60 K N 1.264 121.655 120.400 -0.016 0.000 2.436 60 K HA 0.213 4.533 4.320 -0.000 0.000 0.275 60 K C -2.016 174.569 176.600 -0.026 0.000 0.999 60 K CA -1.157 55.123 56.287 -0.012 0.000 0.980 60 K CB -0.912 31.584 32.500 -0.006 0.000 0.919 60 K HN 0.375 nan 8.250 nan 0.000 0.484 61 P HA -0.027 nan 4.420 nan 0.000 0.269 61 P C -1.140 176.123 177.300 -0.062 0.000 1.215 61 P CA -0.106 62.975 63.100 -0.031 0.000 0.780 61 P CB 0.511 32.202 31.700 -0.016 0.000 0.898 62 K N -0.226 120.118 120.400 -0.093 0.000 2.422 62 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 62 K C -1.389 175.076 176.600 -0.225 0.000 0.933 62 K CA -0.632 55.542 56.287 -0.188 0.000 0.798 62 K CB 1.413 33.746 32.500 -0.279 0.000 1.238 62 K HN 0.183 nan 8.250 nan 0.000 0.428 63 T N 3.097 117.502 114.554 -0.248 0.000 2.792 63 T HA 0.442 4.792 4.350 -0.000 0.000 0.280 63 T C -0.955 173.603 174.700 -0.236 0.000 0.990 63 T CA -0.452 61.551 62.100 -0.161 0.000 0.960 63 T CB 0.163 68.992 68.868 -0.065 0.000 0.939 63 T HN 0.356 nan 8.240 nan 0.000 0.439 64 F N 1.909 121.855 119.950 -0.006 0.000 2.397 64 F HA 0.527 5.054 4.527 0.000 0.000 0.331 64 F C 0.674 176.467 175.800 -0.012 0.000 1.090 64 F CA -1.176 56.818 58.000 -0.009 0.000 1.065 64 F CB 0.928 39.923 39.000 -0.009 0.000 1.184 64 F HN 0.385 nan 8.300 nan 0.000 0.499 65 I N 4.888 125.564 120.570 0.176 0.000 2.377 65 I HA 0.175 4.344 4.170 -0.000 0.000 0.282 65 I C -0.666 175.488 176.117 0.061 0.000 1.091 65 I CA -0.333 61.017 61.300 0.083 0.000 1.207 65 I CB 0.089 38.110 38.000 0.036 0.000 1.429 65 I HN 0.304 nan 8.210 nan 0.000 0.491 66 L N 8.028 129.285 121.223 0.057 0.000 2.559 66 L HA 0.129 4.469 4.340 -0.000 0.000 0.274 66 L C -1.688 175.160 176.870 -0.036 0.000 1.205 66 L CA -1.358 53.490 54.840 0.013 0.000 0.907 66 L CB -0.522 41.553 42.059 0.026 0.000 1.153 66 L HN 0.302 nan 8.230 nan 0.000 0.490 67 P HA -0.024 nan 4.420 nan 0.000 0.274 67 P C -0.278 176.871 177.300 -0.252 0.000 1.260 67 P CA -0.054 62.862 63.100 -0.307 0.000 0.793 67 P CB 0.352 31.713 31.700 -0.566 0.000 1.048 68 H N -1.261 117.802 119.070 -0.013 0.000 2.899 68 H HA -0.163 4.393 4.556 0.000 0.000 0.282 68 H C 1.199 176.524 175.328 -0.005 0.000 1.198 68 H CA 1.124 57.163 56.048 -0.015 0.000 1.140 68 H CB -2.443 27.308 29.762 -0.018 0.000 1.317 68 H HN 0.938 nan 8.280 nan 0.000 0.375 69 G N 0.297 109.131 108.800 0.057 0.000 2.203 69 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.263 69 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.263 69 G C 1.284 176.214 174.900 0.050 0.000 1.012 69 G CA 0.621 45.747 45.100 0.043 0.000 0.749 69 G HN 0.445 nan 8.290 nan 0.000 0.512 70 R N 0.192 120.728 120.500 0.060 0.000 2.328 70 R HA 0.238 4.578 4.340 -0.000 0.000 0.207 70 R C 1.905 178.230 176.300 0.041 0.000 1.056 70 R CA 1.552 57.685 56.100 0.056 0.000 1.016 70 R CB -0.751 29.589 30.300 0.067 0.000 0.872 70 R HN 1.679 nan 8.270 nan 0.000 0.471 71 G N -0.288 108.533 108.800 0.035 0.000 2.445 71 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.212 71 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.212 71 G C -0.246 174.679 174.900 0.041 0.000 1.217 71 G CA -0.177 44.944 45.100 0.034 0.000 1.002 71 G HN 0.362 nan 8.290 nan 0.000 0.574 72 T N -2.447 112.136 114.554 0.048 0.000 2.831 72 T HA 0.826 5.176 4.350 -0.000 0.000 0.287 72 T C -1.036 173.715 174.700 0.086 0.000 1.070 72 T CA 0.041 62.182 62.100 0.069 0.000 1.010 72 T CB 2.142 71.044 68.868 0.055 0.000 1.264 72 T HN 2.112 nan 8.240 nan 0.000 0.532 73 L N 0.184 121.488 121.223 0.135 0.000 2.505 73 L HA 0.714 5.053 4.340 -0.000 0.000 0.266 73 L C -1.176 175.805 176.870 0.184 0.000 0.954 73 L CA -0.017 54.919 54.840 0.160 0.000 0.852 73 L CB 2.354 44.526 42.059 0.189 0.000 1.282 73 L HN 0.970 nan 8.230 nan 0.000 0.403 74 T N 4.479 119.105 114.554 0.119 0.000 2.824 74 T HA 0.770 5.120 4.350 -0.000 0.000 0.282 74 T C -1.076 173.675 174.700 0.086 0.000 0.993 74 T CA -0.361 61.785 62.100 0.076 0.000 0.967 74 T CB 1.477 70.365 68.868 0.033 0.000 0.960 74 T HN 0.676 nan 8.240 nan 0.000 0.441 75 V N 1.802 121.765 119.914 0.080 0.000 2.808 75 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 75 V C -2.959 173.151 176.094 0.028 0.000 1.099 75 V CA -2.962 59.385 62.300 0.077 0.000 0.920 75 V CB 2.148 34.056 31.823 0.141 0.000 1.014 75 V HN 0.583 nan 8.190 nan 0.000 0.425 76 P HA 0.533 nan 4.420 nan 0.000 0.275 76 P C -0.035 177.285 177.300 0.034 0.000 1.227 76 P CA 0.509 63.629 63.100 0.032 0.000 0.781 76 P CB 1.812 33.526 31.700 0.023 0.000 0.906 77 G N 2.122 110.947 108.800 0.041 0.000 2.798 77 G HA2 0.559 4.519 3.960 -0.000 0.000 0.286 77 G HA3 0.559 4.519 3.960 -0.000 0.000 0.286 77 G C -3.030 171.890 174.900 0.033 0.000 1.389 77 G CA -1.664 43.457 45.100 0.035 0.000 0.894 77 G HN 0.218 nan 8.290 nan 0.000 0.488 78 P HA 0.138 nan 4.420 nan 0.000 0.257 78 P C -0.568 176.744 177.300 0.020 0.000 1.189 78 P CA 0.355 63.468 63.100 0.021 0.000 0.780 78 P CB 0.426 32.137 31.700 0.017 0.000 0.772 79 E N 1.961 122.171 120.200 0.017 0.000 2.152 79 E HA 0.285 4.635 4.350 -0.000 0.000 0.285 79 E C -0.046 176.552 176.600 -0.004 0.000 1.043 79 E CA 0.092 56.498 56.400 0.009 0.000 0.839 79 E CB 1.178 30.884 29.700 0.009 0.000 1.069 79 E HN 0.179 nan 8.360 nan 0.000 0.399 80 S N 2.138 117.834 115.700 -0.007 0.000 2.569 80 S HA 0.250 4.720 4.470 -0.000 0.000 0.280 80 S C 0.398 174.980 174.600 -0.030 0.000 1.111 80 S CA -0.583 57.607 58.200 -0.017 0.000 0.887 80 S CB 1.128 64.323 63.200 -0.008 0.000 1.095 80 S HN 0.323 nan 8.310 nan 0.000 0.476 81 E N 1.077 121.247 120.200 -0.050 0.000 2.447 81 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 81 E C -0.439 176.115 176.600 -0.076 0.000 1.028 81 E CA 0.200 56.551 56.400 -0.081 0.000 0.876 81 E CB -0.100 29.530 29.700 -0.116 0.000 0.885 81 E HN 0.740 nan 8.360 nan 0.000 0.500 82 D N 1.436 121.811 120.400 -0.040 0.000 2.739 82 D HA -0.229 4.411 4.640 -0.000 0.000 0.230 82 D C 0.131 176.421 176.300 -0.017 0.000 1.167 82 D CA 1.237 55.229 54.000 -0.014 0.000 0.640 82 D CB -1.050 39.760 40.800 0.015 0.000 1.045 82 D HN 0.442 nan 8.370 nan 0.000 0.421 83 R N -1.971 118.489 120.500 -0.067 0.000 2.690 83 R HA 0.594 4.934 4.340 -0.000 0.000 0.269 83 R C -3.200 173.037 176.300 -0.105 0.000 1.037 83 R CA -1.381 54.667 56.100 -0.087 0.000 0.877 83 R CB 1.020 31.176 30.300 -0.241 0.000 1.255 83 R HN -0.223 nan 8.270 nan 0.000 0.467 84 P HA 0.332 nan 4.420 nan 0.000 0.277 84 P C -0.671 176.567 177.300 -0.103 0.000 1.240 84 P CA -0.513 62.547 63.100 -0.065 0.000 0.798 84 P CB 0.845 32.531 31.700 -0.023 0.000 0.979 85 I N 1.517 122.031 120.570 -0.093 0.000 2.420 85 I HA 0.225 4.395 4.170 -0.000 0.000 0.282 85 I C 0.551 176.627 176.117 -0.067 0.000 1.019 85 I CA -1.262 59.975 61.300 -0.104 0.000 1.130 85 I CB 0.846 38.773 38.000 -0.122 0.000 1.262 85 I HN 0.402 nan 8.210 nan 0.000 0.454 86 A N 8.565 131.352 122.820 -0.054 0.000 3.037 86 A HA 0.603 4.923 4.320 -0.000 0.000 0.272 86 A C -0.050 177.520 177.584 -0.025 0.000 1.723 86 A CA 0.096 52.114 52.037 -0.032 0.000 1.413 86 A CB -0.448 18.537 19.000 -0.025 0.000 1.112 86 A HN 0.674 nan 8.150 nan 0.000 0.606 87 L N 0.250 121.463 121.223 -0.018 0.000 2.376 87 L HA 0.857 5.197 4.340 -0.000 0.000 0.258 87 L C -0.060 176.832 176.870 0.036 0.000 1.013 87 L CA -0.727 54.122 54.840 0.015 0.000 0.822 87 L CB 2.379 44.445 42.059 0.013 0.000 1.388 87 L HN 0.422 nan 8.230 nan 0.000 0.413 88 A N 1.245 124.114 122.820 0.081 0.000 2.486 88 A HA 0.682 5.002 4.320 -0.000 0.000 0.300 88 A C -0.840 176.831 177.584 0.146 0.000 1.048 88 A CA -0.654 51.435 52.037 0.087 0.000 0.696 88 A CB 1.774 20.800 19.000 0.042 0.000 1.278 88 A HN 0.734 nan 8.150 nan 0.000 0.405 89 R N 0.063 120.660 120.500 0.162 0.000 2.811 89 R HA 0.241 4.581 4.340 -0.000 0.000 0.265 89 R C 1.013 177.309 176.300 -0.006 0.000 1.026 89 R CA 1.164 57.330 56.100 0.110 0.000 1.142 89 R CB 0.370 30.724 30.300 0.090 0.000 1.027 89 R HN 0.882 nan 8.270 nan 0.000 0.465 90 T N -2.143 112.359 114.554 -0.085 0.000 3.043 90 T HA 0.451 4.801 4.350 -0.000 0.000 0.272 90 T C -0.018 174.580 174.700 -0.170 0.000 0.990 90 T CA -0.021 62.024 62.100 -0.092 0.000 0.897 90 T CB 0.756 69.584 68.868 -0.067 0.000 1.111 90 T HN 0.564 nan 8.240 nan 0.000 0.529 91 A N 0.768 123.466 122.820 -0.203 0.000 2.602 91 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 91 A C 0.852 178.328 177.584 -0.180 0.000 1.114 91 A CA -0.201 51.641 52.037 -0.325 0.000 0.683 91 A CB 0.899 19.413 19.000 -0.810 0.000 1.281 91 A HN 0.569 nan 8.150 nan 0.000 0.416 92 V N -1.141 118.670 119.914 -0.172 0.000 2.788 92 V HA 0.136 4.256 4.120 -0.000 0.000 0.251 92 V C 1.004 177.079 176.094 -0.031 0.000 1.068 92 V CA 1.576 63.829 62.300 -0.079 0.000 1.090 92 V CB -1.198 30.584 31.823 -0.070 0.000 0.710 92 V HN 1.108 nan 8.190 nan 0.000 0.467 93 S N 0.351 116.030 115.700 -0.033 0.000 2.652 93 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 93 S C -0.344 174.370 174.600 0.190 0.000 1.243 93 S CA -0.611 57.639 58.200 0.084 0.000 0.999 93 S CB 1.314 64.598 63.200 0.140 0.000 0.973 93 S HN 0.452 nan 8.310 nan 0.000 0.544 94 E N 0.009 120.311 120.200 0.171 0.000 2.373 94 E HA 0.526 4.876 4.350 -0.000 0.000 0.263 94 E C 1.145 177.841 176.600 0.160 0.000 1.073 94 E CA 0.853 57.345 56.400 0.154 0.000 0.894 94 E CB 0.365 30.116 29.700 0.085 0.000 1.008 94 E HN 1.082 nan 8.360 nan 0.000 0.420 95 G N 0.520 109.366 108.800 0.076 0.000 2.179 95 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 95 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 95 G C -0.261 174.422 174.900 -0.361 0.000 0.990 95 G CA -0.494 44.524 45.100 -0.136 0.000 0.646 95 G HN 0.271 nan 8.290 nan 0.000 0.517 96 F N 0.779 120.664 119.950 -0.108 0.000 2.509 96 F HA 0.696 5.223 4.527 -0.000 0.000 0.334 96 F C -1.634 174.000 175.800 -0.276 0.000 1.060 96 F CA -2.507 55.401 58.000 -0.153 0.000 0.997 96 F CB 0.618 39.531 39.000 -0.145 0.000 1.271 96 F HN -0.189 nan 8.300 nan 0.000 0.488 97 P HA 0.075 nan 4.420 nan 0.000 0.271 97 P C -1.140 176.001 177.300 -0.264 0.000 1.233 97 P CA 0.112 63.169 63.100 -0.070 0.000 0.789 97 P CB 0.324 32.036 31.700 0.020 0.000 0.951 98 H N 0.247 119.352 119.070 0.058 0.000 2.792 98 H HA 0.434 4.990 4.556 -0.000 0.000 0.298 98 H C -0.064 175.285 175.328 0.035 0.000 1.042 98 H CA -0.669 55.403 56.048 0.040 0.000 1.300 98 H CB 1.047 30.822 29.762 0.023 0.000 1.431 98 H HN 0.442 nan 8.280 nan 0.000 0.496 99 A N 5.383 128.258 122.820 0.092 0.000 2.483 99 A HA 0.287 4.607 4.320 -0.000 0.000 0.238 99 A C -2.202 175.419 177.584 0.062 0.000 1.070 99 A CA -1.007 51.072 52.037 0.070 0.000 0.770 99 A CB -0.017 19.008 19.000 0.041 0.000 1.008 99 A HN 0.365 nan 8.150 nan 0.000 0.497 100 P HA 0.220 nan 4.420 nan 0.000 0.275 100 P C 0.595 177.891 177.300 -0.006 0.000 1.228 100 P CA 0.110 63.209 63.100 -0.001 0.000 0.786 100 P CB 0.784 32.452 31.700 -0.054 0.000 0.927 101 T N -1.340 113.206 114.554 -0.013 0.000 3.176 101 T HA 0.541 4.891 4.350 -0.000 0.000 0.263 101 T C 0.682 175.372 174.700 -0.017 0.000 1.021 101 T CA -0.006 62.088 62.100 -0.009 0.000 0.905 101 T CB -0.401 68.465 68.868 -0.004 0.000 1.057 101 T HN 0.484 nan 8.240 nan 0.000 0.558 102 G N 0.262 109.042 108.800 -0.033 0.000 2.696 102 G HA2 0.350 4.310 3.960 -0.000 0.000 0.151 102 G HA3 0.350 4.310 3.960 -0.000 0.000 0.151 102 G C -1.939 172.923 174.900 -0.063 0.000 1.197 102 G CA -0.539 44.540 45.100 -0.034 0.000 1.053 102 G HN 0.158 nan 8.290 nan 0.000 0.546 103 D N 1.813 122.176 120.400 -0.062 0.000 2.347 103 D HA 0.335 4.975 4.640 -0.000 0.000 0.235 103 D C -1.006 175.196 176.300 -0.164 0.000 1.149 103 D CA -1.856 52.084 54.000 -0.100 0.000 0.850 103 D CB 2.063 42.837 40.800 -0.044 0.000 1.061 103 D HN -0.042 nan 8.370 nan 0.000 0.487 104 P HA -0.192 nan 4.420 nan 0.000 0.216 104 P C 1.748 178.856 177.300 -0.320 0.000 1.150 104 P CA 1.065 63.880 63.100 -0.474 0.000 0.843 104 P CB 0.299 31.292 31.700 -1.178 0.000 0.787 105 M N -0.708 118.712 119.600 -0.301 0.000 2.077 105 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 105 M C 2.153 178.520 176.300 0.111 0.000 1.070 105 M CA 1.835 57.067 55.300 -0.114 0.000 1.125 105 M CB -1.212 31.296 32.600 -0.154 0.000 1.339 105 M HN -0.112 nan 8.290 nan 0.000 0.409 106 K N 0.938 121.395 120.400 0.096 0.000 2.002 106 K HA -0.115 4.204 4.320 -0.000 0.000 0.209 106 K C 1.517 178.198 176.600 0.135 0.000 1.048 106 K CA 1.403 57.767 56.287 0.129 0.000 0.930 106 K CB -0.478 32.062 32.500 0.067 0.000 0.714 106 K HN 0.257 nan 8.250 nan 0.000 0.438 107 D N -0.543 119.901 120.400 0.073 0.000 2.310 107 D HA -0.004 4.636 4.640 -0.000 0.000 0.212 107 D C 0.434 176.810 176.300 0.125 0.000 0.965 107 D CA 1.212 55.259 54.000 0.078 0.000 0.879 107 D CB -0.149 40.653 40.800 0.004 0.000 0.921 107 D HN 0.376 nan 8.370 nan 0.000 0.510 108 G N 0.962 109.853 108.800 0.152 0.000 2.385 108 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.294 108 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.294 108 G C 0.227 175.134 174.900 0.011 0.000 1.070 108 G CA 0.426 45.649 45.100 0.204 0.000 1.172 108 G HN 0.416 nan 8.290 nan 0.000 0.516 109 V N -1.711 118.202 119.914 -0.002 0.000 3.046 109 V HA 1.020 5.140 4.120 -0.000 0.000 0.316 109 V C 1.470 177.614 176.094 0.083 0.000 1.104 109 V CA 0.172 62.464 62.300 -0.013 0.000 1.006 109 V CB 1.332 33.136 31.823 -0.032 0.000 1.058 109 V HN 2.395 nan 8.190 nan 0.000 0.440 110 G N 2.218 111.068 108.800 0.084 0.000 2.556 110 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.283 110 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.283 110 G C -0.947 174.023 174.900 0.117 0.000 1.177 110 G CA 0.378 45.559 45.100 0.136 0.000 0.978 110 G HN 0.943 nan 8.290 nan 0.000 0.554 111 P HA 0.168 nan 4.420 nan 0.000 0.230 111 P C 1.181 178.540 177.300 0.099 0.000 1.158 111 P CA 2.109 65.242 63.100 0.056 0.000 0.769 111 P CB -0.121 31.546 31.700 -0.056 0.000 0.807 112 A N -0.726 122.201 122.820 0.179 0.000 2.308 112 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 112 A C 1.151 178.847 177.584 0.187 0.000 1.216 112 A CA -0.028 52.103 52.037 0.157 0.000 0.864 112 A CB -0.515 18.569 19.000 0.139 0.000 0.902 112 A HN 0.084 nan 8.150 nan 0.000 0.499 113 S N 1.201 116.974 115.700 0.121 0.000 2.566 113 S HA 0.301 4.771 4.470 -0.000 0.000 0.280 113 S C -0.181 174.521 174.600 0.169 0.000 1.343 113 S CA 0.261 58.491 58.200 0.050 0.000 1.036 113 S CB 0.084 63.269 63.200 -0.025 0.000 0.866 113 S HN 0.662 nan 8.310 nan 0.000 0.526 114 W N -0.270 121.044 121.300 0.023 0.000 3.062 114 W HA 0.699 5.359 4.660 -0.000 0.000 0.336 114 W C -1.970 174.556 176.519 0.011 0.000 1.224 114 W CA -1.017 56.340 57.345 0.021 0.000 1.159 114 W CB 0.302 29.776 29.460 0.024 0.000 1.454 114 W HN 0.269 nan 8.180 nan 0.000 0.569 115 V N 2.018 122.120 119.914 0.312 0.000 2.630 115 V HA 0.566 4.686 4.120 -0.000 0.000 0.305 115 V C 0.394 176.706 176.094 0.362 0.000 1.046 115 V CA -0.823 61.573 62.300 0.161 0.000 0.934 115 V CB 1.384 33.264 31.823 0.096 0.000 1.003 115 V HN 0.687 nan 8.190 nan 0.000 0.451 116 A N 5.714 128.674 122.820 0.235 0.000 2.805 116 A HA 0.439 4.759 4.320 -0.000 0.000 0.301 116 A C 0.496 178.183 177.584 0.172 0.000 1.557 116 A CA -0.207 52.020 52.037 0.316 0.000 1.254 116 A CB -0.471 18.661 19.000 0.221 0.000 1.114 116 A HN 0.827 nan 8.150 nan 0.000 0.553 117 R N 1.234 121.829 120.500 0.159 0.000 2.607 117 R HA 0.442 4.782 4.340 -0.000 0.000 0.261 117 R C -0.106 176.235 176.300 0.068 0.000 1.051 117 R CA -0.960 55.195 56.100 0.092 0.000 1.110 117 R CB 0.964 31.312 30.300 0.080 0.000 1.158 117 R HN 0.669 nan 8.270 nan 0.000 0.543 118 R N 0.825 121.355 120.500 0.048 0.000 2.619 118 R HA -0.121 4.219 4.340 -0.000 0.000 0.268 118 R C -0.065 176.252 176.300 0.028 0.000 0.990 118 R CA 0.489 56.612 56.100 0.037 0.000 1.092 118 R CB 0.138 30.458 30.300 0.033 0.000 0.935 118 R HN 0.500 nan 8.270 nan 0.000 0.415 119 D N 3.732 124.144 120.400 0.020 0.000 3.168 119 D HA 0.209 4.849 4.640 -0.000 0.000 0.255 119 D C -0.776 175.527 176.300 0.005 0.000 1.314 119 D CA 0.099 54.101 54.000 0.004 0.000 0.900 119 D CB -0.140 40.658 40.800 -0.004 0.000 1.072 119 D HN 0.258 nan 8.370 nan 0.000 0.487 120 L N 0.087 121.318 121.223 0.013 0.000 2.327 120 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 120 L C -2.438 174.446 176.870 0.023 0.000 1.024 120 L CA -2.261 52.589 54.840 0.017 0.000 0.825 120 L CB 2.513 44.586 42.059 0.023 0.000 1.386 120 L HN -0.149 nan 8.230 nan 0.000 0.417 121 P HA 0.234 nan 4.420 nan 0.000 0.283 121 P C -1.453 175.871 177.300 0.040 0.000 1.271 121 P CA -0.690 62.434 63.100 0.040 0.000 0.841 121 P CB 0.827 32.554 31.700 0.046 0.000 1.122 122 E N 0.908 121.139 120.200 0.051 0.000 2.338 122 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 122 E C -0.907 175.715 176.600 0.037 0.000 1.029 122 E CA -0.324 56.107 56.400 0.052 0.000 0.872 122 E CB 0.169 29.904 29.700 0.059 0.000 1.015 122 E HN 0.309 nan 8.360 nan 0.000 0.417 123 L N 3.994 125.232 121.223 0.025 0.000 2.317 123 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 123 L C 0.078 176.953 176.870 0.009 0.000 1.024 123 L CA -1.226 53.578 54.840 -0.059 0.000 0.810 123 L CB 1.351 43.231 42.059 -0.299 0.000 1.240 123 L HN 0.661 nan 8.230 nan 0.000 0.427 124 D N 1.257 121.671 120.400 0.023 0.000 2.372 124 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 124 D C 1.369 177.746 176.300 0.129 0.000 1.297 124 D CA -0.198 53.862 54.000 0.099 0.000 0.958 124 D CB 0.452 41.347 40.800 0.159 0.000 1.114 124 D HN 0.604 nan 8.370 nan 0.000 0.496 125 G N -1.989 106.859 108.800 0.081 0.000 2.653 125 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 125 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 125 G C 0.673 175.472 174.900 -0.168 0.000 1.138 125 G CA 0.667 45.747 45.100 -0.033 0.000 0.782 125 G HN 0.610 nan 8.290 nan 0.000 0.535 126 H N -1.718 117.395 119.070 0.072 0.000 2.705 126 H HA 0.354 4.910 4.556 -0.000 0.000 0.269 126 H C 1.929 177.067 175.328 -0.317 0.000 0.998 126 H CA 0.357 56.373 56.048 -0.054 0.000 1.193 126 H CB 0.945 30.691 29.762 -0.026 0.000 1.485 126 H HN 0.300 nan 8.280 nan 0.000 0.521 127 G N 0.411 108.957 108.800 -0.423 0.000 2.159 127 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 127 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 127 G C -0.412 174.214 174.900 -0.457 0.000 0.986 127 G CA -0.349 44.322 45.100 -0.716 0.000 0.651 127 G HN 0.380 nan 8.290 nan 0.000 0.523 128 H N 0.235 119.232 119.070 -0.121 0.000 2.479 128 H HA 0.409 4.965 4.556 -0.000 0.000 0.335 128 H C 0.446 175.733 175.328 -0.068 0.000 1.142 128 H CA -1.044 54.963 56.048 -0.069 0.000 1.234 128 H CB 0.804 30.551 29.762 -0.026 0.000 1.503 128 H HN 0.126 nan 8.280 nan 0.000 0.510 129 N N 1.960 120.709 118.700 0.083 0.000 2.394 129 N HA -0.102 4.638 4.740 -0.000 0.000 0.277 129 N C 1.404 176.934 175.510 0.032 0.000 1.346 129 N CA 0.275 53.346 53.050 0.035 0.000 0.910 129 N CB 0.537 39.035 38.487 0.017 0.000 1.201 129 N HN 0.566 nan 8.380 nan 0.000 0.488 130 K N 2.601 123.025 120.400 0.041 0.000 2.228 130 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 130 K C -0.069 176.547 176.600 0.027 0.000 1.045 130 K CA 1.081 57.394 56.287 0.043 0.000 0.931 130 K CB 0.117 32.651 32.500 0.056 0.000 0.727 130 K HN 0.542 nan 8.250 nan 0.000 0.458 131 I N 0.806 121.406 120.570 0.050 0.000 2.608 131 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 131 I C -0.909 175.220 176.117 0.021 0.000 1.049 131 I CA -1.021 60.325 61.300 0.076 0.000 1.063 131 I CB 2.249 40.381 38.000 0.219 0.000 1.248 131 I HN -0.070 nan 8.210 nan 0.000 0.424 132 K N 5.433 125.775 120.400 -0.096 0.000 2.532 132 K HA 0.470 4.790 4.320 -0.000 0.000 0.265 132 K C -2.833 173.404 176.600 -0.605 0.000 0.948 132 K CA -1.624 54.464 56.287 -0.332 0.000 0.842 132 K CB 2.724 35.036 32.500 -0.313 0.000 1.392 132 K HN 0.253 nan 8.250 nan 0.000 0.436 133 P HA 0.027 nan 4.420 nan 0.000 0.276 133 P C 0.247 177.199 177.300 -0.579 0.000 1.230 133 P CA -0.094 62.171 63.100 -1.392 0.000 0.776 133 P CB 0.880 31.651 31.700 -1.549 0.000 0.888 134 M N 3.987 123.386 119.600 -0.335 0.000 2.260 134 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 134 M C 1.754 177.983 176.300 -0.117 0.000 1.066 134 M CA 1.928 57.133 55.300 -0.159 0.000 1.082 134 M CB -0.370 32.215 32.600 -0.025 0.000 1.388 134 M HN 0.275 nan 8.290 nan 0.000 0.419 135 K N -0.513 119.802 120.400 -0.142 0.000 2.574 135 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 135 K C 0.821 177.354 176.600 -0.112 0.000 1.035 135 K CA 1.095 57.327 56.287 -0.092 0.000 0.982 135 K CB -0.078 32.375 32.500 -0.078 0.000 0.795 135 K HN 0.365 nan 8.250 nan 0.000 0.491 136 A N 0.332 123.052 122.820 -0.167 0.000 2.508 136 A HA 0.489 4.809 4.320 -0.000 0.000 0.250 136 A C 0.312 177.813 177.584 -0.139 0.000 1.208 136 A CA -0.135 51.807 52.037 -0.158 0.000 0.960 136 A CB 0.582 19.452 19.000 -0.217 0.000 1.099 136 A HN 0.324 nan 8.150 nan 0.000 0.542 137 A N 0.701 123.451 122.820 -0.117 0.000 2.260 137 A HA 0.726 5.046 4.320 -0.000 0.000 0.314 137 A C 0.422 178.085 177.584 0.131 0.000 1.257 137 A CA 0.151 52.147 52.037 -0.069 0.000 0.871 137 A CB 0.279 19.123 19.000 -0.261 0.000 1.166 137 A HN 1.160 nan 8.150 nan 0.000 0.522 138 A N 1.767 124.683 122.820 0.161 0.000 2.401 138 A HA 0.549 4.869 4.320 -0.000 0.000 0.259 138 A C 1.564 179.281 177.584 0.221 0.000 1.103 138 A CA 0.569 52.697 52.037 0.152 0.000 0.789 138 A CB -0.299 18.745 19.000 0.072 0.000 1.035 138 A HN 2.673 nan 8.150 nan 0.000 0.491 139 G N 1.042 109.909 108.800 0.112 0.000 2.353 139 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.258 139 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.258 139 G C 0.166 175.113 174.900 0.078 0.000 1.013 139 G CA 0.648 45.770 45.100 0.038 0.000 0.622 139 G HN 0.718 nan 8.290 nan 0.000 0.535 140 F N 3.721 123.732 119.950 0.102 0.000 2.538 140 F HA 0.546 5.073 4.527 -0.000 0.000 0.371 140 F C 1.267 177.149 175.800 0.136 0.000 1.087 140 F CA 0.704 58.742 58.000 0.063 0.000 1.250 140 F CB 0.519 39.513 39.000 -0.010 0.000 1.110 140 F HN 0.496 nan 8.300 nan 0.000 0.570 141 H N -0.137 118.986 119.070 0.089 0.000 3.042 141 H HA 0.348 4.904 4.556 -0.000 0.000 0.346 141 H C -1.445 173.918 175.328 0.057 0.000 1.294 141 H CA -1.255 54.830 56.048 0.060 0.000 1.141 141 H CB 0.417 30.186 29.762 0.013 0.000 1.872 141 H HN 0.217 nan 8.280 nan 0.000 0.541 142 V N 3.114 123.074 119.914 0.077 0.000 2.400 142 V HA -0.047 4.073 4.120 -0.000 0.000 0.263 142 V C 1.615 177.722 176.094 0.022 0.000 1.026 142 V CA 0.926 63.241 62.300 0.025 0.000 1.077 142 V CB 0.061 31.923 31.823 0.064 0.000 1.054 142 V HN 0.883 nan 8.190 nan 0.000 0.477 143 S N 3.425 119.067 115.700 -0.097 0.000 2.461 143 S HA 0.356 4.826 4.470 -0.000 0.000 0.228 143 S C 0.722 175.332 174.600 0.017 0.000 1.005 143 S CA 0.419 58.597 58.200 -0.036 0.000 0.942 143 S CB 0.262 63.380 63.200 -0.135 0.000 0.776 143 S HN 1.093 nan 8.310 nan 0.000 0.514 144 A N -0.444 122.380 122.820 0.007 0.000 2.602 144 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 144 A C 0.325 177.920 177.584 0.019 0.000 1.114 144 A CA -0.302 51.745 52.037 0.016 0.000 0.683 144 A CB 0.522 19.527 19.000 0.008 0.000 1.281 144 A HN 1.683 nan 8.150 nan 0.000 0.416 145 G N -0.069 108.743 108.800 0.020 0.000 2.828 145 G HA2 0.275 4.235 3.960 -0.000 0.000 0.463 145 G HA3 0.275 4.235 3.960 -0.000 0.000 0.463 145 G C -0.331 174.586 174.900 0.028 0.000 1.394 145 G CA 0.155 45.268 45.100 0.022 0.000 0.862 145 G HN 1.680 nan 8.290 nan 0.000 0.540 146 K N 0.336 120.753 120.400 0.029 0.000 2.270 146 K HA 0.420 4.740 4.320 -0.000 0.000 0.276 146 K C 0.349 176.972 176.600 0.039 0.000 1.023 146 K CA -0.498 55.809 56.287 0.032 0.000 0.955 146 K CB 0.691 33.210 32.500 0.031 0.000 0.975 146 K HN 0.644 nan 8.250 nan 0.000 0.471 147 N N 5.354 124.079 118.700 0.042 0.000 2.414 147 N HA 0.178 4.918 4.740 -0.000 0.000 0.256 147 N C -1.940 173.600 175.510 0.049 0.000 1.029 147 N CA -1.957 51.123 53.050 0.049 0.000 0.948 147 N CB 1.181 39.699 38.487 0.051 0.000 1.102 147 N HN 0.456 nan 8.380 nan 0.000 0.496 148 P HA 0.010 nan 4.420 nan 0.000 0.221 148 P C 0.600 177.936 177.300 0.060 0.000 1.155 148 P CA 0.403 63.539 63.100 0.059 0.000 0.812 148 P CB 0.501 32.242 31.700 0.067 0.000 0.801 149 I N 0.713 121.322 120.570 0.065 0.000 2.919 149 I HA -0.075 4.095 4.170 -0.000 0.000 0.299 149 I C 1.763 177.909 176.117 0.049 0.000 1.221 149 I CA 1.667 63.005 61.300 0.063 0.000 1.424 149 I CB -0.681 37.357 38.000 0.064 0.000 1.358 149 I HN 0.260 nan 8.210 nan 0.000 0.551 150 G N 5.195 114.022 108.800 0.045 0.000 2.308 150 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 150 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 150 G C 0.268 175.185 174.900 0.028 0.000 1.032 150 G CA -0.506 44.614 45.100 0.033 0.000 0.623 150 G HN 0.460 nan 8.290 nan 0.000 0.506 151 L N 3.438 124.681 121.223 0.034 0.000 2.467 151 L HA 0.368 4.708 4.340 -0.000 0.000 0.270 151 L C -1.247 175.637 176.870 0.024 0.000 1.205 151 L CA -1.464 53.394 54.840 0.031 0.000 0.828 151 L CB 0.402 42.484 42.059 0.040 0.000 1.101 151 L HN 0.149 nan 8.230 nan 0.000 0.479 152 P HA 0.234 nan 4.420 nan 0.000 0.281 152 P C -1.145 176.152 177.300 -0.005 0.000 1.264 152 P CA -0.404 62.693 63.100 -0.005 0.000 0.824 152 P CB 1.826 33.519 31.700 -0.011 0.000 1.092 153 V N 2.159 122.045 119.914 -0.047 0.000 2.495 153 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 153 V C 0.571 176.585 176.094 -0.135 0.000 1.031 153 V CA -0.623 61.645 62.300 -0.054 0.000 0.871 153 V CB 1.485 33.285 31.823 -0.040 0.000 0.988 153 V HN 0.550 nan 8.190 nan 0.000 0.432 154 R N 1.991 122.451 120.500 -0.067 0.000 2.711 154 R HA 0.724 5.064 4.340 -0.000 0.000 0.284 154 R C 0.223 176.460 176.300 -0.105 0.000 0.968 154 R CA -0.257 55.795 56.100 -0.080 0.000 0.924 154 R CB 1.990 32.324 30.300 0.057 0.000 1.162 154 R HN 0.898 nan 8.270 nan 0.000 0.465 155 G N 0.231 109.015 108.800 -0.028 0.000 2.568 155 G HA2 0.159 4.119 3.960 -0.000 0.000 0.293 155 G HA3 0.159 4.119 3.960 -0.000 0.000 0.293 155 G C 0.736 175.627 174.900 -0.015 0.000 1.347 155 G CA -0.385 44.785 45.100 0.118 0.000 1.039 155 G HN 0.911 nan 8.290 nan 0.000 0.523 156 C N -0.844 118.486 119.300 0.050 0.000 2.539 156 C HA 0.159 4.619 4.460 -0.000 0.000 0.271 156 C C 1.054 176.118 174.990 0.124 0.000 1.412 156 C CA 0.356 59.441 59.018 0.111 0.000 1.729 156 C CB -1.112 26.682 27.740 0.089 0.000 1.739 156 C HN 0.574 nan 8.230 nan 0.000 0.570 157 D N 0.391 120.853 120.400 0.104 0.000 2.388 157 D HA 0.122 4.762 4.640 -0.000 0.000 0.221 157 D C 1.137 177.486 176.300 0.082 0.000 1.133 157 D CA -0.305 53.745 54.000 0.084 0.000 0.831 157 D CB -0.628 40.214 40.800 0.070 0.000 0.962 157 D HN 0.587 nan 8.370 nan 0.000 0.502 158 L N -1.336 119.958 121.223 0.118 0.000 4.625 158 L HA -0.275 4.065 4.340 -0.000 0.000 0.428 158 L C 0.253 177.162 176.870 0.064 0.000 1.129 158 L CA 0.765 55.673 54.840 0.113 0.000 0.978 158 L CB -1.559 40.549 42.059 0.082 0.000 2.043 158 L HN 0.146 nan 8.230 nan 0.000 0.847 159 E N 0.602 120.826 120.200 0.040 0.000 2.232 159 E HA 0.595 4.944 4.350 -0.000 0.000 0.265 159 E C -0.136 176.435 176.600 -0.048 0.000 1.001 159 E CA -0.699 55.701 56.400 0.001 0.000 0.870 159 E CB 0.976 30.675 29.700 -0.001 0.000 1.175 159 E HN 0.102 nan 8.360 nan 0.000 0.407 160 I N 3.065 123.589 120.570 -0.076 0.000 2.342 160 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 160 I C 0.781 176.755 176.117 -0.238 0.000 1.010 160 I CA -0.042 61.175 61.300 -0.138 0.000 1.308 160 I CB 0.571 38.517 38.000 -0.090 0.000 1.400 160 I HN 0.720 nan 8.210 nan 0.000 0.488 161 A N 4.747 127.294 122.820 -0.455 0.000 1.997 161 A HA 0.552 4.872 4.320 -0.000 0.000 0.212 161 A C 1.123 178.457 177.584 -0.417 0.000 1.178 161 A CA 1.039 52.670 52.037 -0.677 0.000 0.698 161 A CB 0.116 17.965 19.000 -1.917 0.000 0.842 161 A HN 0.871 nan 8.150 nan 0.000 0.458 162 G N -0.835 107.779 108.800 -0.310 0.000 2.552 162 G HA2 0.448 4.408 3.960 -0.000 0.000 0.137 162 G HA3 0.448 4.408 3.960 -0.000 0.000 0.137 162 G C -1.355 173.484 174.900 -0.102 0.000 1.135 162 G CA 0.019 45.022 45.100 -0.161 0.000 1.047 162 G HN 0.877 nan 8.290 nan 0.000 0.501 163 K N -0.882 119.487 120.400 -0.052 0.000 2.562 163 K HA 0.655 4.975 4.320 -0.000 0.000 0.267 163 K C -0.991 175.619 176.600 0.017 0.000 0.938 163 K CA -0.908 55.370 56.287 -0.016 0.000 0.840 163 K CB 1.911 34.406 32.500 -0.009 0.000 1.390 163 K HN 0.597 nan 8.250 nan 0.000 0.428 164 V N 2.667 122.603 119.914 0.036 0.000 2.655 164 V HA 0.069 4.189 4.120 -0.000 0.000 0.300 164 V C 1.102 177.234 176.094 0.063 0.000 1.044 164 V CA 0.147 62.485 62.300 0.063 0.000 1.095 164 V CB 0.845 32.712 31.823 0.073 0.000 0.952 164 V HN 0.782 nan 8.190 nan 0.000 0.485 165 V N -0.766 119.198 119.914 0.083 0.000 3.548 165 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 165 V C 0.077 176.230 176.094 0.098 0.000 1.446 165 V CA 0.514 62.861 62.300 0.078 0.000 1.023 165 V CB 0.621 32.487 31.823 0.071 0.000 0.820 165 V HN 0.846 nan 8.190 nan 0.000 0.438 166 D N -1.103 119.382 120.400 0.141 0.000 2.742 166 D HA 0.452 5.092 4.640 -0.000 0.000 0.262 166 D C -1.721 174.721 176.300 0.238 0.000 1.240 166 D CA -0.368 53.725 54.000 0.156 0.000 0.752 166 D CB 1.814 42.695 40.800 0.134 0.000 1.290 166 D HN 0.135 nan 8.370 nan 0.000 0.420 167 I N 1.895 122.587 120.570 0.204 0.000 2.389 167 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 167 I C -0.689 175.592 176.117 0.273 0.000 0.999 167 I CA -0.740 60.711 61.300 0.251 0.000 1.129 167 I CB 1.169 39.259 38.000 0.150 0.000 1.288 167 I HN 0.273 nan 8.210 nan 0.000 0.444 168 W N 7.303 128.648 121.300 0.076 0.000 2.335 168 W HA 0.468 5.128 4.660 -0.000 0.000 0.306 168 W C 0.053 176.598 176.519 0.044 0.000 1.216 168 W CA -0.525 56.863 57.345 0.072 0.000 1.237 168 W CB 1.002 30.554 29.460 0.154 0.000 1.243 168 W HN 0.156 nan 8.180 nan 0.000 0.493 169 V N 0.734 120.704 119.914 0.093 0.000 3.019 169 V HA 0.540 4.660 4.120 -0.000 0.000 0.317 169 V C -0.547 175.516 176.094 -0.050 0.000 1.094 169 V CA -1.043 61.258 62.300 0.003 0.000 1.000 169 V CB 2.133 33.895 31.823 -0.101 0.000 1.060 169 V HN 0.434 nan 8.190 nan 0.000 0.443 170 D N 1.780 122.157 120.400 -0.040 0.000 2.280 170 D HA 0.300 4.940 4.640 -0.000 0.000 0.243 170 D C 0.895 177.137 176.300 -0.097 0.000 1.129 170 D CA -0.398 53.584 54.000 -0.032 0.000 0.848 170 D CB 1.587 42.394 40.800 0.011 0.000 1.107 170 D HN 0.466 nan 8.370 nan 0.000 0.471 171 I N 6.063 126.543 120.570 -0.149 0.000 2.162 171 I HA -0.107 4.063 4.170 -0.000 0.000 0.238 171 I C -0.490 175.688 176.117 0.101 0.000 1.076 171 I CA 0.690 61.885 61.300 -0.175 0.000 1.353 171 I CB -2.409 35.483 38.000 -0.181 0.000 1.063 171 I HN 0.468 nan 8.210 nan 0.000 0.408 172 P HA -0.146 nan 4.420 nan 0.000 0.220 172 P C 0.817 178.184 177.300 0.110 0.000 1.148 172 P CA 1.495 64.671 63.100 0.126 0.000 0.803 172 P CB 0.008 31.777 31.700 0.115 0.000 0.782 173 E N -0.598 119.656 120.200 0.091 0.000 2.548 173 E HA 0.083 4.433 4.350 -0.000 0.000 0.206 173 E C -0.260 176.394 176.600 0.090 0.000 1.005 173 E CA -0.269 56.176 56.400 0.074 0.000 0.951 173 E CB 0.034 29.762 29.700 0.047 0.000 1.035 173 E HN 0.243 nan 8.360 nan 0.000 0.470 174 Q N 0.833 120.724 119.800 0.151 0.000 2.394 174 Q HA -0.215 4.125 4.340 -0.000 0.000 0.369 174 Q C -0.545 175.528 176.000 0.121 0.000 1.312 174 Q CA 0.761 56.699 55.803 0.225 0.000 1.155 174 Q CB -1.106 27.757 28.738 0.209 0.000 1.311 174 Q HN 0.375 nan 8.270 nan 0.000 0.315 175 M N 0.089 119.737 119.600 0.081 0.000 2.433 175 M HA 0.592 5.072 4.480 -0.000 0.000 0.290 175 M C -1.224 175.093 176.300 0.029 0.000 1.173 175 M CA -0.424 54.901 55.300 0.042 0.000 0.905 175 M CB 2.015 34.626 32.600 0.018 0.000 1.692 175 M HN 0.346 nan 8.290 nan 0.000 0.462 176 A N 3.236 126.070 122.820 0.023 0.000 2.401 176 A HA 0.503 4.823 4.320 -0.000 0.000 0.259 176 A C 0.207 177.772 177.584 -0.032 0.000 1.103 176 A CA -0.136 51.916 52.037 0.026 0.000 0.789 176 A CB 0.395 19.416 19.000 0.035 0.000 1.035 176 A HN 1.067 nan 8.150 nan 0.000 0.491 177 R N 0.383 120.856 120.500 -0.045 0.000 2.492 177 R HA 0.297 4.637 4.340 -0.000 0.000 0.219 177 R C -1.092 174.870 176.300 -0.563 0.000 0.886 177 R CA 0.393 56.321 56.100 -0.287 0.000 1.003 177 R CB 0.592 30.738 30.300 -0.257 0.000 1.345 177 R HN 0.652 nan 8.270 nan 0.000 0.631 178 F N 0.025 120.019 119.950 0.073 0.000 2.645 178 F HA 0.455 4.982 4.527 0.000 0.000 0.310 178 F C -0.874 174.956 175.800 0.049 0.000 1.102 178 F CA -0.840 57.160 58.000 -0.000 0.000 0.952 178 F CB 1.635 40.546 39.000 -0.148 0.000 1.326 178 F HN -0.291 nan 8.300 nan 0.000 0.456 179 L N 1.937 123.294 121.223 0.224 0.000 2.318 179 L HA 0.358 4.698 4.340 -0.000 0.000 0.277 179 L C -0.263 176.660 176.870 0.088 0.000 1.008 179 L CA -0.470 54.471 54.840 0.167 0.000 0.846 179 L CB 1.553 43.690 42.059 0.131 0.000 1.220 179 L HN 0.632 nan 8.230 nan 0.000 0.423 180 E N 3.079 123.353 120.200 0.123 0.000 2.220 180 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 180 E C -0.991 175.660 176.600 0.084 0.000 1.099 180 E CA -0.337 56.090 56.400 0.045 0.000 0.907 180 E CB 0.922 30.812 29.700 0.317 0.000 1.022 180 E HN 0.273 nan 8.360 nan 0.000 0.428 181 V N 4.579 124.519 119.914 0.042 0.000 2.532 181 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 181 V C 0.033 176.149 176.094 0.036 0.000 1.041 181 V CA -0.543 61.791 62.300 0.057 0.000 0.926 181 V CB 1.668 33.544 31.823 0.090 0.000 0.992 181 V HN 0.710 nan 8.190 nan 0.000 0.457 182 E N 3.657 123.871 120.200 0.024 0.000 2.134 182 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 182 E C -1.025 175.567 176.600 -0.014 0.000 0.959 182 E CA -0.478 55.928 56.400 0.010 0.000 0.783 182 E CB 1.025 30.733 29.700 0.013 0.000 1.095 182 E HN 0.551 nan 8.360 nan 0.000 0.399 183 L N 3.757 124.971 121.223 -0.015 0.000 2.431 183 L HA 0.243 4.583 4.340 -0.000 0.000 0.260 183 L C 1.583 178.434 176.870 -0.032 0.000 1.098 183 L CA -0.627 54.192 54.840 -0.034 0.000 0.800 183 L CB 0.517 42.568 42.059 -0.012 0.000 1.210 183 L HN 0.591 nan 8.230 nan 0.000 0.465 184 K N 1.585 121.959 120.400 -0.042 0.000 2.107 184 K HA -0.255 4.065 4.320 -0.000 0.000 0.211 184 K C 1.007 177.594 176.600 -0.020 0.000 1.049 184 K CA 2.459 58.726 56.287 -0.032 0.000 0.927 184 K CB -0.395 32.085 32.500 -0.033 0.000 0.714 184 K HN 0.764 nan 8.250 nan 0.000 0.452 185 D N -1.959 118.431 120.400 -0.016 0.000 2.325 185 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 185 D C 1.063 177.357 176.300 -0.010 0.000 1.122 185 D CA 0.489 54.482 54.000 -0.012 0.000 0.850 185 D CB 0.136 40.929 40.800 -0.012 0.000 0.921 185 D HN 0.446 nan 8.370 nan 0.000 0.513 186 G N -0.177 108.617 108.800 -0.010 0.000 2.253 186 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.251 186 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.251 186 G C 0.573 175.471 174.900 -0.003 0.000 0.998 186 G CA 0.382 45.479 45.100 -0.005 0.000 0.621 186 G HN 0.816 nan 8.290 nan 0.000 0.524 187 S N 0.142 115.838 115.700 -0.008 0.000 2.645 187 S HA 0.738 5.208 4.470 -0.000 0.000 0.266 187 S C 0.255 174.851 174.600 -0.007 0.000 1.258 187 S CA 0.642 58.836 58.200 -0.010 0.000 0.990 187 S CB 1.792 64.979 63.200 -0.021 0.000 0.967 187 S HN 1.581 nan 8.310 nan 0.000 0.556 188 T N -1.011 113.537 114.554 -0.011 0.000 2.932 188 T HA 0.777 5.127 4.350 -0.000 0.000 0.289 188 T C -0.784 173.880 174.700 -0.061 0.000 1.039 188 T CA -1.122 60.970 62.100 -0.013 0.000 1.024 188 T CB 1.101 69.981 68.868 0.020 0.000 1.090 188 T HN 0.649 nan 8.240 nan 0.000 0.496 189 R N 0.944 121.400 120.500 -0.074 0.000 2.698 189 R HA 0.473 4.813 4.340 -0.000 0.000 0.275 189 R C -1.105 175.080 176.300 -0.192 0.000 1.001 189 R CA -0.800 55.218 56.100 -0.136 0.000 0.896 189 R CB 2.101 32.363 30.300 -0.063 0.000 1.218 189 R HN 0.683 nan 8.270 nan 0.000 0.462 190 L N 3.490 124.509 121.223 -0.339 0.000 2.289 190 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 190 L C -0.067 176.698 176.870 -0.174 0.000 1.049 190 L CA -0.667 53.917 54.840 -0.428 0.000 0.804 190 L CB 0.855 42.346 42.059 -0.946 0.000 1.195 190 L HN 0.287 nan 8.230 nan 0.000 0.428 191 L N 4.048 125.294 121.223 0.038 0.000 2.342 191 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 191 L C -2.377 174.691 176.870 0.330 0.000 1.008 191 L CA -2.006 52.911 54.840 0.130 0.000 0.818 191 L CB 2.548 44.665 42.059 0.096 0.000 1.296 191 L HN 0.278 nan 8.230 nan 0.000 0.427 192 P HA 0.106 nan 4.420 nan 0.000 0.271 192 P C 0.328 177.596 177.300 -0.053 0.000 1.220 192 P CA -0.387 62.731 63.100 0.030 0.000 0.768 192 P CB 0.751 32.468 31.700 0.027 0.000 0.848 193 M N 3.365 122.861 119.600 -0.173 0.000 2.149 193 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 193 M C 1.217 177.482 176.300 -0.058 0.000 1.064 193 M CA 2.012 57.262 55.300 -0.084 0.000 1.102 193 M CB -1.069 31.464 32.600 -0.112 0.000 1.369 193 M HN 0.297 nan 8.290 nan 0.000 0.408 194 Q N -1.330 118.417 119.800 -0.089 0.000 2.515 194 Q HA 0.069 4.409 4.340 -0.000 0.000 0.212 194 Q C 0.717 176.703 176.000 -0.024 0.000 0.970 194 Q CA 0.718 56.489 55.803 -0.053 0.000 0.941 194 Q CB -0.092 28.606 28.738 -0.066 0.000 0.998 194 Q HN 0.395 nan 8.270 nan 0.000 0.518 195 M N -0.153 119.439 119.600 -0.013 0.000 2.416 195 M HA 0.246 4.726 4.480 -0.000 0.000 0.337 195 M C -0.482 175.830 176.300 0.021 0.000 1.074 195 M CA -0.004 55.298 55.300 0.003 0.000 0.968 195 M CB 0.822 33.421 32.600 -0.000 0.000 1.472 195 M HN -0.038 nan 8.290 nan 0.000 0.539 196 V N -2.025 117.909 119.914 0.033 0.000 2.925 196 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 196 V C -0.639 175.496 176.094 0.069 0.000 1.104 196 V CA -1.044 61.291 62.300 0.058 0.000 0.954 196 V CB 2.748 34.612 31.823 0.068 0.000 1.022 196 V HN 0.133 nan 8.190 nan 0.000 0.427 197 K N 2.450 122.911 120.400 0.103 0.000 2.292 197 K HA 0.574 4.894 4.320 -0.000 0.000 0.270 197 K C -0.933 175.725 176.600 0.096 0.000 1.062 197 K CA -0.562 55.783 56.287 0.097 0.000 0.916 197 K CB 1.776 34.345 32.500 0.115 0.000 1.166 197 K HN 0.683 nan 8.250 nan 0.000 0.458 198 V N 5.206 125.161 119.914 0.069 0.000 2.397 198 V HA 0.016 4.136 4.120 -0.000 0.000 0.262 198 V C 0.301 176.428 176.094 0.054 0.000 1.047 198 V CA -0.087 62.251 62.300 0.063 0.000 1.003 198 V CB 0.249 32.103 31.823 0.052 0.000 1.037 198 V HN 0.717 nan 8.190 nan 0.000 0.480 199 Q N 2.547 122.383 119.800 0.059 0.000 2.207 199 Q HA 0.353 4.692 4.340 -0.000 0.000 0.237 199 Q C 1.486 177.508 176.000 0.037 0.000 0.998 199 Q CA -0.196 55.633 55.803 0.043 0.000 0.951 199 Q CB 1.063 29.826 28.738 0.042 0.000 1.213 199 Q HN 0.725 nan 8.270 nan 0.000 0.499 200 S N 0.802 116.518 115.700 0.027 0.000 2.372 200 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 200 S C 0.871 175.487 174.600 0.026 0.000 1.044 200 S CA 2.123 60.337 58.200 0.024 0.000 1.050 200 S CB -0.608 62.602 63.200 0.017 0.000 0.901 200 S HN 0.818 nan 8.310 nan 0.000 0.447 201 N N 0.985 119.702 118.700 0.027 0.000 2.433 201 N HA 0.393 5.133 4.740 -0.000 0.000 0.270 201 N C -0.291 175.239 175.510 0.033 0.000 1.354 201 N CA -0.747 52.319 53.050 0.027 0.000 0.889 201 N CB 0.554 39.053 38.487 0.021 0.000 1.285 201 N HN 0.746 nan 8.380 nan 0.000 0.503 202 R N -2.686 117.840 120.500 0.043 0.000 3.067 202 R HA 0.494 4.834 4.340 -0.000 0.000 0.276 202 R C -2.232 174.110 176.300 0.070 0.000 0.940 202 R CA -1.023 55.109 56.100 0.053 0.000 0.816 202 R CB 0.273 30.612 30.300 0.065 0.000 1.501 202 R HN -0.138 nan 8.270 nan 0.000 0.478 203 V N 0.589 120.552 119.914 0.083 0.000 2.623 203 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 203 V C -1.337 174.836 176.094 0.132 0.000 1.054 203 V CA -0.698 61.662 62.300 0.100 0.000 0.882 203 V CB 1.478 33.351 31.823 0.084 0.000 1.002 203 V HN 0.741 nan 8.190 nan 0.000 0.424 204 H N 3.262 122.370 119.070 0.064 0.000 2.467 204 H HA 0.725 5.281 4.556 -0.000 0.000 0.326 204 H C -0.924 174.462 175.328 0.096 0.000 1.094 204 H CA -0.327 55.766 56.048 0.075 0.000 1.253 204 H CB 1.777 31.571 29.762 0.053 0.000 1.439 204 H HN 0.412 nan 8.280 nan 0.000 0.479 205 V N 6.395 126.077 119.914 -0.387 0.000 2.350 205 V HA 0.106 4.226 4.120 -0.000 0.000 0.285 205 V C 0.984 176.919 176.094 -0.265 0.000 1.014 205 V CA -0.540 61.668 62.300 -0.153 0.000 0.831 205 V CB 1.137 33.006 31.823 0.075 0.000 1.000 205 V HN 0.947 nan 8.190 nan 0.000 0.433 206 N N 3.624 122.296 118.700 -0.047 0.000 2.251 206 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 206 N C 1.917 177.430 175.510 0.005 0.000 1.019 206 N CA 1.114 54.197 53.050 0.055 0.000 0.862 206 N CB 0.270 38.838 38.487 0.135 0.000 0.992 206 N HN 0.758 nan 8.380 nan 0.000 0.429 207 A N 2.222 125.024 122.820 -0.029 0.000 1.849 207 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 207 A C 1.237 178.774 177.584 -0.078 0.000 1.225 207 A CA 1.073 53.075 52.037 -0.059 0.000 0.653 207 A CB -1.163 17.788 19.000 -0.081 0.000 0.844 207 A HN 0.272 nan 8.150 nan 0.000 0.453 208 L N -0.526 120.612 121.223 -0.143 0.000 2.479 208 L HA 0.395 4.735 4.340 -0.000 0.000 0.248 208 L C 0.481 177.344 176.870 -0.011 0.000 1.205 208 L CA 0.030 54.779 54.840 -0.152 0.000 0.817 208 L CB 0.600 42.427 42.059 -0.385 0.000 1.162 208 L HN 0.515 nan 8.230 nan 0.000 0.486 209 S N -1.856 113.895 115.700 0.085 0.000 2.557 209 S HA 0.324 4.794 4.470 -0.000 0.000 0.291 209 S C 0.482 175.278 174.600 0.326 0.000 1.116 209 S CA -0.180 58.132 58.200 0.187 0.000 0.992 209 S CB 1.727 64.991 63.200 0.108 0.000 1.028 209 S HN 0.848 nan 8.310 nan 0.000 0.484 210 S N 2.157 118.062 115.700 0.341 0.000 2.225 210 S HA -0.443 4.027 4.470 -0.000 0.000 0.410 210 S C 1.395 176.171 174.600 0.292 0.000 1.068 210 S CA 2.152 60.474 58.200 0.203 0.000 2.275 210 S CB -2.107 61.110 63.200 0.028 0.000 1.740 210 S HN 1.069 nan 8.310 nan 0.000 0.508 211 D N 1.991 122.489 120.400 0.163 0.000 2.435 211 D HA -0.131 4.509 4.640 -0.000 0.000 0.224 211 D C 1.394 177.794 176.300 0.167 0.000 0.987 211 D CA 1.174 55.254 54.000 0.134 0.000 0.989 211 D CB -0.453 40.400 40.800 0.088 0.000 0.861 211 D HN 0.640 nan 8.370 nan 0.000 0.512 212 L N -1.894 119.480 121.223 0.251 0.000 2.878 212 L HA 0.167 4.507 4.340 -0.000 0.000 0.253 212 L C 1.484 178.494 176.870 0.234 0.000 1.135 212 L CA -0.346 54.626 54.840 0.219 0.000 0.943 212 L CB 0.016 42.168 42.059 0.155 0.000 1.307 212 L HN -0.184 nan 8.230 nan 0.000 0.545 213 F N 1.089 121.080 119.950 0.068 0.000 2.250 213 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 213 F C 2.504 178.283 175.800 -0.035 0.000 1.077 213 F CA 1.390 59.407 58.000 0.028 0.000 1.348 213 F CB -0.470 38.533 39.000 0.004 0.000 1.040 213 F HN 0.070 nan 8.300 nan 0.000 0.509 214 A N -0.124 122.787 122.820 0.152 0.000 1.968 214 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 214 A C 2.552 180.097 177.584 -0.066 0.000 1.169 214 A CA 1.326 53.382 52.037 0.032 0.000 0.638 214 A CB -1.428 17.593 19.000 0.035 0.000 0.812 214 A HN 0.366 nan 8.150 nan 0.000 0.446 215 G N 0.005 108.773 108.800 -0.053 0.000 2.471 215 G HA2 0.039 3.999 3.960 -0.000 0.000 0.219 215 G HA3 0.039 3.999 3.960 -0.000 0.000 0.219 215 G C 0.748 175.212 174.900 -0.727 0.000 1.125 215 G CA 0.240 45.239 45.100 -0.169 0.000 0.775 215 G HN 0.496 nan 8.290 nan 0.000 0.548 216 I N 1.734 121.818 120.570 -0.810 0.000 2.815 216 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 216 I C -1.843 173.896 176.117 -0.630 0.000 1.209 216 I CA -1.499 59.181 61.300 -1.033 0.000 1.431 216 I CB 0.612 38.349 38.000 -0.438 0.000 1.351 216 I HN -0.039 nan 8.210 nan 0.000 0.585 217 P HA 0.058 nan 4.420 nan 0.000 0.270 217 P C -0.662 176.457 177.300 -0.302 0.000 1.223 217 P CA -0.095 62.782 63.100 -0.372 0.000 0.785 217 P CB 0.512 32.000 31.700 -0.353 0.000 0.923 218 T N -1.056 113.352 114.554 -0.244 0.000 2.912 218 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 218 T C 0.217 174.798 174.700 -0.198 0.000 1.030 218 T CA -0.943 61.032 62.100 -0.208 0.000 1.020 218 T CB 0.669 69.444 68.868 -0.154 0.000 1.056 218 T HN 0.325 nan 8.240 nan 0.000 0.480 219 I N 0.008 120.463 120.570 -0.192 0.000 2.664 219 I HA 0.473 4.643 4.170 -0.000 0.000 0.308 219 I C 1.204 177.261 176.117 -0.098 0.000 0.984 219 I CA -1.326 59.877 61.300 -0.161 0.000 1.213 219 I CB 1.298 39.188 38.000 -0.183 0.000 1.379 219 I HN 0.822 nan 8.210 nan 0.000 0.501 220 K N 2.691 123.047 120.400 -0.073 0.000 2.015 220 K HA 0.029 4.349 4.320 -0.000 0.000 0.215 220 K C 1.138 177.728 176.600 -0.017 0.000 1.027 220 K CA 0.372 56.632 56.287 -0.044 0.000 0.960 220 K CB -0.789 31.688 32.500 -0.039 0.000 0.798 220 K HN 0.641 nan 8.250 nan 0.000 0.447 221 S N 2.595 118.295 115.700 -0.000 0.000 2.558 221 S HA 0.023 4.492 4.470 -0.000 0.000 0.287 221 S C -1.718 172.922 174.600 0.067 0.000 1.321 221 S CA -0.995 57.220 58.200 0.025 0.000 1.048 221 S CB 0.388 63.605 63.200 0.029 0.000 0.844 221 S HN 0.326 nan 8.310 nan 0.000 0.512 222 P HA 0.226 nan 4.420 nan 0.000 0.263 222 P C 0.200 177.612 177.300 0.187 0.000 1.448 222 P CA -0.070 63.122 63.100 0.153 0.000 0.983 222 P CB -0.046 31.709 31.700 0.091 0.000 1.481 223 T N -3.426 111.196 114.554 0.114 0.000 3.087 223 T HA 0.241 4.591 4.350 -0.000 0.000 0.283 223 T C 0.133 174.820 174.700 -0.021 0.000 0.956 223 T CA -0.292 61.771 62.100 -0.062 0.000 0.894 223 T CB 0.000 68.807 68.868 -0.103 0.000 1.160 223 T HN 0.275 nan 8.240 nan 0.000 0.532 224 E N 0.349 120.669 120.200 0.200 0.000 2.363 224 E HA 0.585 4.935 4.350 -0.000 0.000 0.281 224 E C -1.636 175.096 176.600 0.221 0.000 0.953 224 E CA -1.255 55.274 56.400 0.214 0.000 0.778 224 E CB 1.999 31.747 29.700 0.081 0.000 1.220 224 E HN 0.048 nan 8.360 nan 0.000 0.431 225 V N 0.626 120.656 119.914 0.194 0.000 2.581 225 V HA 0.637 4.757 4.120 -0.000 0.000 0.303 225 V C 0.292 176.396 176.094 0.017 0.000 1.041 225 V CA -0.603 61.705 62.300 0.013 0.000 0.907 225 V CB 1.296 33.047 31.823 -0.121 0.000 0.994 225 V HN 0.889 nan 8.190 nan 0.000 0.442 226 T N 0.545 115.082 114.554 -0.028 0.000 2.929 226 T HA 0.597 4.947 4.350 -0.000 0.000 0.284 226 T C 1.099 175.794 174.700 -0.008 0.000 1.014 226 T CA -0.709 61.386 62.100 -0.009 0.000 1.051 226 T CB 1.453 70.309 68.868 -0.021 0.000 1.028 226 T HN 0.387 nan 8.240 nan 0.000 0.485 227 L N 0.799 122.033 121.223 0.018 0.000 2.064 227 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 227 L C 2.514 179.395 176.870 0.019 0.000 1.077 227 L CA 1.334 56.193 54.840 0.032 0.000 0.766 227 L CB -0.792 41.290 42.059 0.038 0.000 0.890 227 L HN 0.636 nan 8.230 nan 0.000 0.435 228 L N -0.014 121.208 121.223 -0.001 0.000 1.976 228 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 228 L C 2.476 179.278 176.870 -0.113 0.000 1.071 228 L CA 1.851 56.675 54.840 -0.027 0.000 0.746 228 L CB -0.528 41.507 42.059 -0.041 0.000 0.890 228 L HN 0.219 nan 8.230 nan 0.000 0.432 229 E N -0.610 119.503 120.200 -0.143 0.000 2.209 229 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 229 E C 1.987 178.469 176.600 -0.195 0.000 0.993 229 E CA 1.342 57.616 56.400 -0.210 0.000 0.819 229 E CB -0.190 29.386 29.700 -0.207 0.000 0.745 229 E HN 0.665 nan 8.360 nan 0.000 0.477 230 E N 0.854 120.987 120.200 -0.112 0.000 2.072 230 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 230 E C 1.578 178.188 176.600 0.017 0.000 0.985 230 E CA 1.044 57.422 56.400 -0.037 0.000 0.801 230 E CB -0.020 29.737 29.700 0.095 0.000 0.750 230 E HN 0.157 nan 8.360 nan 0.000 0.452 231 D N 0.484 120.897 120.400 0.022 0.000 2.178 231 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 231 D C 1.612 177.942 176.300 0.050 0.000 0.980 231 D CA 1.059 55.108 54.000 0.081 0.000 0.842 231 D CB 0.131 41.022 40.800 0.151 0.000 0.948 231 D HN 0.048 nan 8.370 nan 0.000 0.472 232 K N -0.322 119.992 120.400 -0.144 0.000 2.167 232 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 232 K C 2.059 178.600 176.600 -0.099 0.000 1.052 232 K CA 0.470 56.594 56.287 -0.272 0.000 0.956 232 K CB 0.295 32.432 32.500 -0.604 0.000 0.735 232 K HN 0.221 nan 8.250 nan 0.000 0.451 233 I N 0.670 121.174 120.570 -0.110 0.000 2.233 233 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 233 I C 2.348 178.501 176.117 0.059 0.000 1.093 233 I CA 0.815 62.067 61.300 -0.080 0.000 1.380 233 I CB -0.332 37.541 38.000 -0.212 0.000 1.067 233 I HN 0.188 nan 8.210 nan 0.000 0.413 234 C N 0.946 120.302 119.300 0.093 0.000 2.453 234 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 234 C C 3.010 178.068 174.990 0.113 0.000 1.262 234 C CA 1.023 60.115 59.018 0.124 0.000 1.718 234 C CB -1.649 26.171 27.740 0.133 0.000 2.031 234 C HN 0.660 nan 8.230 nan 0.000 0.480 235 G N -1.027 107.856 108.800 0.139 0.000 2.459 235 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 235 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 235 G C 1.420 176.409 174.900 0.148 0.000 1.183 235 G CA 1.184 46.383 45.100 0.165 0.000 0.776 235 G HN 0.578 nan 8.290 nan 0.000 0.552 236 Y N 1.186 121.518 120.300 0.052 0.000 2.151 236 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 236 Y C 2.830 178.729 175.900 -0.002 0.000 1.166 236 Y CA 1.941 60.056 58.100 0.024 0.000 1.163 236 Y CB -0.204 38.234 38.460 -0.036 0.000 0.974 236 Y HN 0.051 nan 8.280 nan 0.000 0.511 237 V N -0.001 119.957 119.914 0.073 0.000 2.548 237 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 237 V C 2.585 178.633 176.094 -0.076 0.000 1.055 237 V CA 1.426 63.707 62.300 -0.032 0.000 1.065 237 V CB -1.380 30.451 31.823 0.014 0.000 0.681 237 V HN 0.551 nan 8.190 nan 0.000 0.462 238 A N 0.902 123.704 122.820 -0.030 0.000 1.873 238 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 238 A C 2.375 179.926 177.584 -0.055 0.000 1.186 238 A CA 1.739 53.758 52.037 -0.030 0.000 0.616 238 A CB -1.171 17.831 19.000 0.004 0.000 0.823 238 A HN 0.519 nan 8.150 nan 0.000 0.442 239 G N -0.783 107.992 108.800 -0.042 0.000 2.559 239 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 239 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 239 G C 1.274 176.147 174.900 -0.045 0.000 1.126 239 G CA 1.029 46.129 45.100 -0.001 0.000 0.778 239 G HN 0.707 nan 8.290 nan 0.000 0.543 240 G N 0.482 109.198 108.800 -0.141 0.000 2.598 240 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.215 240 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.215 240 G C 1.608 176.448 174.900 -0.100 0.000 1.131 240 G CA 0.131 45.143 45.100 -0.147 0.000 0.785 240 G HN 0.445 nan 8.290 nan 0.000 0.539 241 L N -0.587 120.572 121.223 -0.107 0.000 2.109 241 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 241 L C 2.732 179.520 176.870 -0.137 0.000 1.086 241 L CA 1.059 55.840 54.840 -0.098 0.000 0.760 241 L CB -0.176 41.832 42.059 -0.085 0.000 0.910 241 L HN 0.332 nan 8.230 nan 0.000 0.437 242 M N -1.779 117.676 119.600 -0.241 0.000 2.384 242 M HA -0.099 4.381 4.480 -0.000 0.000 0.258 242 M C 2.298 178.394 176.300 -0.341 0.000 1.130 242 M CA 1.312 56.392 55.300 -0.367 0.000 1.187 242 M CB -0.020 32.197 32.600 -0.639 0.000 1.307 242 M HN -0.025 nan 8.290 nan 0.000 0.468 243 Y N 0.619 120.883 120.300 -0.059 0.000 2.242 243 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 243 Y C 2.665 178.533 175.900 -0.053 0.000 1.137 243 Y CA 1.389 59.454 58.100 -0.057 0.000 1.181 243 Y CB -1.303 37.110 38.460 -0.079 0.000 0.989 243 Y HN 0.392 nan 8.280 nan 0.000 0.527 244 A N 0.160 123.015 122.820 0.058 0.000 2.015 244 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 244 A C 2.504 180.103 177.584 0.025 0.000 1.163 244 A CA 1.286 53.340 52.037 0.028 0.000 0.646 244 A CB -1.183 17.810 19.000 -0.011 0.000 0.806 244 A HN 0.392 nan 8.150 nan 0.000 0.448 245 A N 0.643 123.466 122.820 0.004 0.000 1.968 245 A HA -0.216 4.104 4.320 -0.000 0.000 0.227 245 A C -0.351 177.244 177.584 0.019 0.000 1.381 245 A CA 2.291 54.330 52.037 0.003 0.000 0.697 245 A CB -2.128 16.861 19.000 -0.017 0.000 0.836 245 A HN 0.455 nan 8.150 nan 0.000 0.497 246 P HA 0.044 nan 4.420 nan 0.000 0.299 246 P C 0.195 177.515 177.300 0.034 0.000 1.515 246 P CA 1.107 64.227 63.100 0.032 0.000 0.770 246 P CB -0.247 31.477 31.700 0.040 0.000 1.614 247 K N -2.572 117.848 120.400 0.034 0.000 2.633 247 K HA 0.075 4.395 4.320 -0.000 0.000 0.166 247 K C 0.847 177.473 176.600 0.043 0.000 1.858 247 K CA -0.492 55.819 56.287 0.040 0.000 1.287 247 K CB 0.071 32.600 32.500 0.048 0.000 1.944 247 K HN -0.128 nan 8.250 nan 0.000 0.583 248 R N 3.978 124.502 120.500 0.039 0.000 3.572 248 R HA -0.012 4.328 4.340 -0.000 0.000 0.186 248 R C 0.808 177.133 176.300 0.042 0.000 1.727 248 R CA 0.135 56.262 56.100 0.045 0.000 1.267 248 R CB -0.179 30.142 30.300 0.034 0.000 1.318 248 R HN 0.216 nan 8.270 nan 0.000 0.718 249 K N 0.546 120.973 120.400 0.045 0.000 1.995 249 K HA 0.078 4.398 4.320 -0.000 0.000 0.217 249 K C 0.381 177.005 176.600 0.041 0.000 1.030 249 K CA 0.241 56.550 56.287 0.037 0.000 0.971 249 K CB -0.347 32.174 32.500 0.034 0.000 0.775 249 K HN 0.316 nan 8.250 nan 0.000 0.446 250 S N 0.000 115.728 115.700 0.047 0.000 2.498 250 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 250 S CA 0.000 58.227 58.200 0.046 0.000 1.107 250 S CB 0.000 63.235 63.200 0.058 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517