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 2uwv_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 0.000 176.310 176.300 0.016 0.000 2.045 11 D CA 0.000 54.004 54.000 0.007 0.000 0.868 11 D CB 0.000 40.805 40.800 0.009 0.000 0.688 12 L N 2.141 123.375 121.223 0.017 0.000 2.131 12 L HA -0.030 4.310 4.340 0.000 0.000 0.210 12 L C 2.526 179.417 176.870 0.036 0.000 1.092 12 L CA 2.621 57.476 54.840 0.024 0.000 0.759 12 L CB -1.573 40.496 42.059 0.016 0.000 0.903 12 L HN 0.687 nan 8.230 nan 0.000 0.435 13 A N -1.685 121.154 122.820 0.033 0.000 1.930 13 A HA -0.154 4.166 4.320 0.000 0.000 0.217 13 A C 2.487 180.113 177.584 0.070 0.000 1.175 13 A CA 1.680 53.742 52.037 0.041 0.000 0.627 13 A CB -0.568 18.450 19.000 0.030 0.000 0.815 13 A HN 0.443 nan 8.150 nan 0.000 0.443 14 S N -0.572 115.168 115.700 0.066 0.000 2.368 14 S HA -0.148 4.322 4.470 0.000 0.000 0.225 14 S C 1.896 176.572 174.600 0.126 0.000 1.030 14 S CA 1.525 59.778 58.200 0.087 0.000 0.999 14 S CB -0.402 62.823 63.200 0.043 0.000 0.844 14 S HN 0.547 nan 8.310 nan 0.000 0.459 15 L N 1.832 123.112 121.223 0.095 0.000 2.046 15 L HA 0.037 4.377 4.340 0.000 0.000 0.208 15 L C 2.267 179.251 176.870 0.190 0.000 1.077 15 L CA 2.037 56.954 54.840 0.128 0.000 0.747 15 L CB -1.062 41.042 42.059 0.075 0.000 0.896 15 L HN 0.221 nan 8.230 nan 0.000 0.432 16 A N -0.564 122.337 122.820 0.135 0.000 1.902 16 A HA -0.187 4.133 4.320 0.000 0.000 0.217 16 A C 2.271 179.966 177.584 0.184 0.000 1.181 16 A CA 1.930 54.042 52.037 0.125 0.000 0.623 16 A CB -0.915 18.122 19.000 0.063 0.000 0.818 16 A HN 0.491 nan 8.150 nan 0.000 0.443 17 I N -1.786 118.908 120.570 0.206 0.000 2.353 17 I HA -0.153 4.017 4.170 0.000 0.000 0.248 17 I C 2.180 178.564 176.117 0.444 0.000 1.119 17 I CA 1.324 62.789 61.300 0.275 0.000 1.417 17 I CB -0.525 37.625 38.000 0.249 0.000 1.078 17 I HN 0.504 nan 8.210 nan 0.000 0.421 18 Y N 0.663 121.125 120.300 0.269 0.000 2.145 18 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 18 Y C 2.596 178.644 175.900 0.247 0.000 1.145 18 Y CA 2.073 60.330 58.100 0.263 0.000 1.148 18 Y CB -0.574 37.978 38.460 0.154 0.000 0.981 18 Y HN 0.164 nan 8.280 nan 0.000 0.507 19 S N 0.636 116.490 115.700 0.257 0.000 2.365 19 S HA -0.258 4.212 4.470 0.000 0.000 0.225 19 S C 1.762 176.425 174.600 0.105 0.000 1.039 19 S CA 1.649 59.925 58.200 0.128 0.000 1.033 19 S CB -1.039 62.260 63.200 0.163 0.000 0.887 19 S HN 0.630 nan 8.310 nan 0.000 0.447 20 F N 0.811 120.788 119.950 0.045 0.000 2.126 20 F HA -0.119 4.408 4.527 0.000 0.000 0.299 20 F C 1.856 177.666 175.800 0.015 0.000 1.096 20 F CA 1.266 59.260 58.000 -0.010 0.000 1.255 20 F CB -0.487 38.411 39.000 -0.170 0.000 0.997 20 F HN 0.207 nan 8.300 nan 0.000 0.479 21 W N 0.468 121.794 121.300 0.044 0.000 2.374 21 W HA -0.115 4.545 4.660 -0.000 0.000 0.288 21 W C 2.309 178.711 176.519 -0.194 0.000 1.218 21 W CA 1.077 58.383 57.345 -0.065 0.000 1.245 21 W CB -0.308 29.169 29.460 0.028 0.000 1.126 21 W HN 0.027 nan 8.180 nan 0.000 0.545 22 I N -0.998 119.562 120.570 -0.016 0.000 2.286 22 I HA -0.289 3.881 4.170 0.000 0.000 0.245 22 I C 2.293 178.347 176.117 -0.106 0.000 1.104 22 I CA 1.175 62.413 61.300 -0.103 0.000 1.397 22 I CB -0.692 37.198 38.000 -0.183 0.000 1.072 22 I HN -0.054 nan 8.210 nan 0.000 0.417 23 F N 1.499 121.299 119.950 -0.249 0.000 2.095 23 F HA -0.268 4.259 4.527 0.000 0.000 0.298 23 F C 2.163 177.772 175.800 -0.318 0.000 1.104 23 F CA 1.611 59.445 58.000 -0.277 0.000 1.232 23 F CB -0.313 38.498 39.000 -0.315 0.000 0.987 23 F HN -0.048 nan 8.300 nan 0.000 0.475 24 L N 1.017 121.854 121.223 -0.643 0.000 2.056 24 L HA 0.005 4.345 4.340 0.000 0.000 0.207 24 L C 2.513 179.191 176.870 -0.320 0.000 1.078 24 L CA 1.956 56.418 54.840 -0.630 0.000 0.749 24 L CB -1.425 40.286 42.059 -0.580 0.000 0.901 24 L HN 0.219 nan 8.230 nan 0.000 0.433 25 A N -0.435 122.296 122.820 -0.147 0.000 1.883 25 A HA -0.142 4.178 4.320 0.000 0.000 0.217 25 A C 2.365 179.913 177.584 -0.060 0.000 1.186 25 A CA 1.733 53.746 52.037 -0.041 0.000 0.624 25 A CB -1.664 17.330 19.000 -0.010 0.000 0.822 25 A HN 0.524 nan 8.150 nan 0.000 0.444 26 G N -0.416 108.285 108.800 -0.165 0.000 2.442 26 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 26 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 26 G C 1.501 176.325 174.900 -0.126 0.000 1.141 26 G CA 1.286 46.305 45.100 -0.136 0.000 0.763 26 G HN 0.552 nan 8.290 nan 0.000 0.554 27 L N 0.346 121.339 121.223 -0.384 0.000 2.072 27 L HA 0.230 4.570 4.340 0.000 0.000 0.205 27 L C 2.593 179.444 176.870 -0.032 0.000 1.079 27 L CA 1.160 55.820 54.840 -0.299 0.000 0.752 27 L CB -0.267 41.416 42.059 -0.627 0.000 0.906 27 L HN 0.223 nan 8.230 nan 0.000 0.436 28 I N -1.459 119.084 120.570 -0.045 0.000 2.286 28 I HA -0.310 3.860 4.170 0.000 0.000 0.248 28 I C 2.310 178.452 176.117 0.041 0.000 1.115 28 I CA 1.418 62.723 61.300 0.008 0.000 1.392 28 I CB -0.356 37.671 38.000 0.045 0.000 1.065 28 I HN 0.356 nan 8.210 nan 0.000 0.418 29 Y N 0.848 121.174 120.300 0.043 0.000 2.114 29 Y HA -0.398 4.152 4.550 0.000 0.000 0.284 29 Y C 2.641 178.557 175.900 0.028 0.000 1.143 29 Y CA 2.032 60.212 58.100 0.133 0.000 1.135 29 Y CB -0.793 37.757 38.460 0.149 0.000 0.980 29 Y HN 0.232 nan 8.280 nan 0.000 0.499 30 Y N 0.291 120.608 120.300 0.029 0.000 2.114 30 Y HA -0.326 4.224 4.550 0.000 0.000 0.282 30 Y C 2.013 177.812 175.900 -0.168 0.000 1.165 30 Y CA 2.252 60.308 58.100 -0.073 0.000 1.148 30 Y CB -0.736 37.706 38.460 -0.030 0.000 0.972 30 Y HN 0.203 nan 8.280 nan 0.000 0.504 31 L N -0.221 120.839 121.223 -0.272 0.000 2.027 31 L HA -0.202 4.138 4.340 0.000 0.000 0.206 31 L C 2.643 179.258 176.870 -0.425 0.000 1.074 31 L CA 1.649 56.267 54.840 -0.370 0.000 0.745 31 L CB -0.717 41.256 42.059 -0.143 0.000 0.898 31 L HN 0.235 nan 8.230 nan 0.000 0.433 32 Q N 0.256 119.768 119.800 -0.481 0.000 2.084 32 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 32 Q C 2.203 177.805 176.000 -0.663 0.000 0.978 32 Q CA 2.707 58.108 55.803 -0.670 0.000 0.844 32 Q CB -0.530 27.494 28.738 -1.191 0.000 0.898 32 Q HN 0.596 nan 8.270 nan 0.000 0.426 33 T N -1.795 112.366 114.554 -0.655 0.000 2.821 33 T HA -0.094 4.256 4.350 0.000 0.000 0.267 33 T C 1.528 175.975 174.700 -0.423 0.000 1.046 33 T CA 1.135 62.922 62.100 -0.523 0.000 1.139 33 T CB -0.319 68.255 68.868 -0.491 0.000 0.871 33 T HN 0.192 nan 8.240 nan 0.000 0.454 34 E N 1.927 121.842 120.200 -0.475 0.000 2.118 34 E HA -0.083 4.267 4.350 0.000 0.000 0.195 34 E C 1.801 178.235 176.600 -0.277 0.000 0.992 34 E CA 0.834 57.000 56.400 -0.390 0.000 0.804 34 E CB -0.453 28.933 29.700 -0.522 0.000 0.741 34 E HN 0.623 nan 8.360 nan 0.000 0.458 35 N N -0.075 118.442 118.700 -0.304 0.000 2.434 35 N HA 0.044 4.784 4.740 0.000 0.000 0.196 35 N C 0.798 176.179 175.510 -0.214 0.000 1.183 35 N CA 0.169 53.090 53.050 -0.215 0.000 0.849 35 N CB 0.148 38.513 38.487 -0.203 0.000 0.992 35 N HN 0.195 nan 8.380 nan 0.000 0.460 36 M N -0.443 118.971 119.600 -0.309 0.000 2.404 36 M HA 0.183 4.663 4.480 0.000 0.000 0.271 36 M C 1.200 177.414 176.300 -0.144 0.000 1.128 36 M CA -0.042 55.015 55.300 -0.406 0.000 0.982 36 M CB 0.479 32.626 32.600 -0.755 0.000 1.445 36 M HN -0.083 nan 8.290 nan 0.000 0.495 37 R N 0.664 121.119 120.500 -0.075 0.000 2.280 37 R HA 0.045 4.385 4.340 0.000 0.000 0.207 37 R C -0.021 176.314 176.300 0.057 0.000 1.043 37 R CA 0.755 56.853 56.100 -0.003 0.000 1.006 37 R CB 0.112 30.420 30.300 0.014 0.000 0.885 37 R HN 0.376 nan 8.270 nan 0.000 0.467 38 E N -0.974 119.280 120.200 0.089 0.000 2.317 38 E HA 0.288 4.638 4.350 0.000 0.000 0.270 38 E C 0.153 176.849 176.600 0.160 0.000 0.885 38 E CA -0.216 56.242 56.400 0.097 0.000 0.760 38 E CB 2.037 31.770 29.700 0.055 0.000 1.227 38 E HN 0.124 nan 8.360 nan 0.000 0.434 39 G N 1.214 110.062 108.800 0.080 0.000 2.205 39 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 39 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 39 G C -0.373 174.449 174.900 -0.130 0.000 0.980 39 G CA 0.421 45.508 45.100 -0.022 0.000 0.632 39 G HN 0.397 nan 8.290 nan 0.000 0.533 40 Y N 0.823 121.111 120.300 -0.020 0.000 2.487 40 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 40 Y C -1.890 174.004 175.900 -0.010 0.000 1.076 40 Y CA -2.340 55.751 58.100 -0.015 0.000 1.115 40 Y CB 1.489 39.938 38.460 -0.017 0.000 1.235 40 Y HN -0.047 nan 8.280 nan 0.000 0.468 41 P HA 0.136 nan 4.420 nan 0.000 0.272 41 P C -0.620 176.664 177.300 -0.026 0.000 1.223 41 P CA -0.311 62.862 63.100 0.120 0.000 0.784 41 P CB 0.568 32.313 31.700 0.075 0.000 0.923 42 L N 1.421 122.600 121.223 -0.073 0.000 2.483 42 L HA 0.111 4.451 4.340 0.000 0.000 0.275 42 L C 0.986 177.811 176.870 -0.075 0.000 1.220 42 L CA 0.615 55.360 54.840 -0.158 0.000 0.833 42 L CB -0.145 41.842 42.059 -0.121 0.000 1.102 42 L HN 0.398 nan 8.230 nan 0.000 0.490 43 E N 1.245 121.394 120.200 -0.086 0.000 2.312 43 E HA 0.337 4.687 4.350 0.000 0.000 0.267 43 E C -1.020 175.551 176.600 -0.047 0.000 0.894 43 E CA -0.980 55.385 56.400 -0.058 0.000 0.773 43 E CB 1.736 31.395 29.700 -0.069 0.000 1.241 43 E HN 0.507 nan 8.360 nan 0.000 0.432 44 N N 1.178 119.860 118.700 -0.030 0.000 2.381 44 N HA 0.006 4.746 4.740 0.000 0.000 0.254 44 N C 0.615 176.107 175.510 -0.030 0.000 1.264 44 N CA 0.080 53.120 53.050 -0.017 0.000 0.942 44 N CB 0.540 39.024 38.487 -0.004 0.000 1.190 44 N HN 0.526 nan 8.380 nan 0.000 0.495 45 E N -0.030 120.163 120.200 -0.012 0.000 2.331 45 E HA -0.200 4.150 4.350 0.000 0.000 0.199 45 E C 0.147 176.707 176.600 -0.066 0.000 1.008 45 E CA 1.019 57.395 56.400 -0.040 0.000 0.843 45 E CB -0.092 29.645 29.700 0.060 0.000 0.761 45 E HN 0.551 nan 8.360 nan 0.000 0.507 46 D N -1.023 119.357 120.400 -0.033 0.000 2.339 46 D HA 0.057 4.697 4.640 0.000 0.000 0.217 46 D C 1.299 177.573 176.300 -0.042 0.000 1.050 46 D CA 0.618 54.597 54.000 -0.034 0.000 0.856 46 D CB 0.415 41.207 40.800 -0.013 0.000 0.922 46 D HN 0.158 nan 8.370 nan 0.000 0.518 47 G N 0.020 108.790 108.800 -0.050 0.000 2.194 47 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 47 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 47 G C 0.522 175.401 174.900 -0.034 0.000 0.987 47 G CA 0.394 45.464 45.100 -0.049 0.000 0.635 47 G HN 0.772 nan 8.290 nan 0.000 0.520 48 T N -0.343 114.197 114.554 -0.025 0.000 2.882 48 T HA 0.616 4.966 4.350 0.000 0.000 0.287 48 T C -2.528 172.163 174.700 -0.015 0.000 1.014 48 T CA -1.548 60.543 62.100 -0.016 0.000 1.049 48 T CB 2.004 70.867 68.868 -0.009 0.000 1.001 48 T HN 0.058 nan 8.240 nan 0.000 0.525 49 P HA 0.322 nan 4.420 nan 0.000 0.267 49 P C -0.418 176.882 177.300 -0.001 0.000 1.205 49 P CA -0.216 62.882 63.100 -0.003 0.000 0.765 49 P CB 0.043 31.747 31.700 0.006 0.000 0.828 50 A N 3.628 126.447 122.820 -0.002 0.000 2.386 50 A HA 0.441 4.761 4.320 0.000 0.000 0.248 50 A C 1.647 179.239 177.584 0.012 0.000 1.082 50 A CA 0.324 52.362 52.037 0.002 0.000 0.789 50 A CB -0.079 18.919 19.000 -0.003 0.000 1.025 50 A HN 0.563 nan 8.150 nan 0.000 0.490 51 A N 1.558 124.386 122.820 0.013 0.000 1.902 51 A HA -0.074 4.246 4.320 0.000 0.000 0.217 51 A C 1.219 178.815 177.584 0.021 0.000 1.181 51 A CA 1.748 53.794 52.037 0.015 0.000 0.623 51 A CB -0.458 18.550 19.000 0.013 0.000 0.818 51 A HN 0.808 nan 8.150 nan 0.000 0.443 52 N N 0.300 119.014 118.700 0.023 0.000 2.462 52 N HA 0.212 4.952 4.740 0.000 0.000 0.242 52 N C 0.201 175.741 175.510 0.050 0.000 1.010 52 N CA -0.226 52.843 53.050 0.031 0.000 0.939 52 N CB 0.915 39.418 38.487 0.026 0.000 1.127 52 N HN 0.162 nan 8.380 nan 0.000 0.509 53 Q N 2.159 121.998 119.800 0.064 0.000 2.360 53 Q HA 0.248 4.588 4.340 0.000 0.000 0.202 53 Q C 0.654 176.735 176.000 0.136 0.000 0.915 53 Q CA 0.232 56.100 55.803 0.108 0.000 0.943 53 Q CB -0.033 28.766 28.738 0.101 0.000 1.064 53 Q HN 0.875 nan 8.270 nan 0.000 0.511 54 G N 2.090 110.945 108.800 0.092 0.000 2.796 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.571 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.571 54 G C -1.936 172.978 174.900 0.024 0.000 1.370 54 G CA -0.219 44.930 45.100 0.083 0.000 0.856 54 G HN 0.145 nan 8.290 nan 0.000 0.538 55 P HA 0.232 nan 4.420 nan 0.000 0.240 55 P C 0.234 177.370 177.300 -0.272 0.000 1.190 55 P CA 0.580 63.556 63.100 -0.208 0.000 0.781 55 P CB 0.141 31.630 31.700 -0.352 0.000 0.931 56 F N 3.312 123.257 119.950 -0.009 0.000 2.410 56 F HA 0.390 4.917 4.527 0.000 0.000 0.349 56 F C -1.598 174.140 175.800 -0.103 0.000 1.117 56 F CA -2.597 55.349 58.000 -0.089 0.000 1.104 56 F CB 0.470 39.331 39.000 -0.232 0.000 1.122 56 F HN -0.121 nan 8.300 nan 0.000 0.483 57 P HA 0.273 nan 4.420 nan 0.000 0.278 57 P C -0.611 176.664 177.300 -0.042 0.000 1.258 57 P CA -0.526 62.593 63.100 0.031 0.000 0.811 57 P CB 1.304 33.043 31.700 0.066 0.000 1.063 58 L N 2.267 123.466 121.223 -0.040 0.000 2.485 58 L HA 0.164 4.504 4.340 0.000 0.000 0.275 58 L C -1.405 175.427 176.870 -0.063 0.000 1.207 58 L CA -1.443 53.353 54.840 -0.073 0.000 0.855 58 L CB -0.397 41.646 42.059 -0.026 0.000 1.114 58 L HN 0.334 nan 8.230 nan 0.000 0.485 59 P HA 0.119 nan 4.420 nan 0.000 0.274 59 P C -0.942 176.338 177.300 -0.034 0.000 1.237 59 P CA -0.614 62.445 63.100 -0.067 0.000 0.793 59 P CB 0.574 32.209 31.700 -0.108 0.000 0.977 60 K N 1.710 122.101 120.400 -0.014 0.000 2.527 60 K HA 0.079 4.399 4.320 0.000 0.000 0.278 60 K C -1.956 174.627 176.600 -0.029 0.000 0.981 60 K CA -0.766 55.514 56.287 -0.013 0.000 1.009 60 K CB -0.861 31.637 32.500 -0.004 0.000 0.895 60 K HN 0.396 nan 8.250 nan 0.000 0.493 61 P HA -0.042 nan 4.420 nan 0.000 0.269 61 P C -0.858 176.400 177.300 -0.069 0.000 1.215 61 P CA 0.099 63.177 63.100 -0.037 0.000 0.780 61 P CB 0.491 32.178 31.700 -0.022 0.000 0.898 62 K N -0.613 119.720 120.400 -0.110 0.000 2.443 62 K HA 0.742 5.062 4.320 0.000 0.000 0.251 62 K C -1.275 175.187 176.600 -0.232 0.000 0.972 62 K CA -0.757 55.412 56.287 -0.196 0.000 0.833 62 K CB 1.445 33.767 32.500 -0.296 0.000 1.317 62 K HN 0.152 nan 8.250 nan 0.000 0.441 63 T N 1.867 116.262 114.554 -0.266 0.000 2.812 63 T HA 0.453 4.803 4.350 0.000 0.000 0.282 63 T C -1.234 173.301 174.700 -0.274 0.000 0.990 63 T CA -0.516 61.470 62.100 -0.190 0.000 0.960 63 T CB 0.197 69.022 68.868 -0.073 0.000 0.948 63 T HN 0.349 nan 8.240 nan 0.000 0.438 64 F N 2.775 122.723 119.950 -0.003 0.000 2.411 64 F HA 0.489 5.016 4.527 0.000 0.000 0.350 64 F C 0.690 176.485 175.800 -0.008 0.000 1.114 64 F CA -1.097 56.900 58.000 -0.006 0.000 1.135 64 F CB 0.554 39.552 39.000 -0.004 0.000 1.120 64 F HN 0.363 nan 8.300 nan 0.000 0.495 65 I N 5.241 125.899 120.570 0.148 0.000 2.337 65 I HA 0.150 4.320 4.170 0.000 0.000 0.291 65 I C -0.282 175.877 176.117 0.070 0.000 1.046 65 I CA -0.218 61.129 61.300 0.079 0.000 1.324 65 I CB 0.320 38.339 38.000 0.031 0.000 1.409 65 I HN 0.359 nan 8.210 nan 0.000 0.494 66 L N 8.539 129.792 121.223 0.051 0.000 2.371 66 L HA 0.429 4.769 4.340 0.000 0.000 0.272 66 L C -1.888 174.960 176.870 -0.037 0.000 1.124 66 L CA -1.783 53.068 54.840 0.019 0.000 0.816 66 L CB 0.230 42.307 42.059 0.030 0.000 1.129 66 L HN 0.382 nan 8.230 nan 0.000 0.448 67 P HA 0.110 nan 4.420 nan 0.000 0.276 67 P C -0.597 176.552 177.300 -0.253 0.000 1.252 67 P CA -0.126 62.787 63.100 -0.312 0.000 0.802 67 P CB 0.487 31.879 31.700 -0.514 0.000 1.035 68 H N -0.411 118.653 119.070 -0.010 0.000 2.862 68 H HA -0.163 4.393 4.556 0.000 0.000 0.290 68 H C 1.145 176.469 175.328 -0.006 0.000 1.211 68 H CA 1.084 57.123 56.048 -0.014 0.000 1.140 68 H CB -2.336 27.412 29.762 -0.023 0.000 1.341 68 H HN 0.960 nan 8.280 nan 0.000 0.392 69 G N 0.152 108.978 108.800 0.043 0.000 2.168 69 G HA2 -0.407 3.553 3.960 0.000 0.000 0.257 69 G HA3 -0.407 3.553 3.960 0.000 0.000 0.257 69 G C 1.271 176.195 174.900 0.040 0.000 0.997 69 G CA 0.562 45.684 45.100 0.037 0.000 0.708 69 G HN 0.491 nan 8.290 nan 0.000 0.520 70 R N 0.189 120.716 120.500 0.046 0.000 2.299 70 R HA 0.323 4.663 4.340 0.000 0.000 0.197 70 R C 1.779 178.099 176.300 0.035 0.000 0.971 70 R CA 1.404 57.531 56.100 0.044 0.000 1.030 70 R CB -0.196 30.137 30.300 0.055 0.000 0.932 70 R HN 1.563 nan 8.270 nan 0.000 0.477 71 G N 0.278 109.096 108.800 0.029 0.000 2.443 71 G HA2 -0.250 3.710 3.960 0.000 0.000 0.209 71 G HA3 -0.250 3.710 3.960 0.000 0.000 0.209 71 G C -0.387 174.537 174.900 0.039 0.000 1.176 71 G CA -0.251 44.868 45.100 0.031 0.000 1.074 71 G HN 0.314 nan 8.290 nan 0.000 0.577 72 T N -2.375 112.209 114.554 0.049 0.000 2.838 72 T HA 0.778 5.128 4.350 0.000 0.000 0.292 72 T C -1.212 173.543 174.700 0.092 0.000 1.113 72 T CA -0.037 62.107 62.100 0.074 0.000 1.008 72 T CB 2.168 71.071 68.868 0.058 0.000 1.259 72 T HN 2.003 nan 8.240 nan 0.000 0.520 73 L N 0.499 121.813 121.223 0.152 0.000 2.436 73 L HA 0.757 5.097 4.340 0.000 0.000 0.268 73 L C -0.998 175.989 176.870 0.195 0.000 0.974 73 L CA -0.023 54.919 54.840 0.171 0.000 0.826 73 L CB 2.324 44.500 42.059 0.195 0.000 1.291 73 L HN 0.975 nan 8.230 nan 0.000 0.406 74 T N 4.671 119.296 114.554 0.120 0.000 2.824 74 T HA 0.776 5.126 4.350 0.000 0.000 0.282 74 T C -1.044 173.704 174.700 0.080 0.000 0.993 74 T CA -0.383 61.760 62.100 0.072 0.000 0.967 74 T CB 1.433 70.320 68.868 0.032 0.000 0.960 74 T HN 0.649 nan 8.240 nan 0.000 0.441 75 V N 1.566 121.522 119.914 0.070 0.000 2.932 75 V HA 0.746 4.866 4.120 0.000 0.000 0.307 75 V C -3.065 173.045 176.094 0.027 0.000 1.147 75 V CA -3.067 59.277 62.300 0.072 0.000 0.951 75 V CB 1.830 33.733 31.823 0.133 0.000 1.031 75 V HN 0.513 nan 8.190 nan 0.000 0.426 76 P HA 0.544 nan 4.420 nan 0.000 0.272 76 P C 0.113 177.432 177.300 0.033 0.000 1.223 76 P CA 0.573 63.693 63.100 0.033 0.000 0.784 76 P CB 1.085 32.799 31.700 0.023 0.000 0.923 77 G N 0.825 109.649 108.800 0.039 0.000 2.708 77 G HA2 0.587 4.547 3.960 0.000 0.000 0.289 77 G HA3 0.587 4.547 3.960 0.000 0.000 0.289 77 G C -3.028 171.890 174.900 0.031 0.000 1.416 77 G CA -1.279 43.841 45.100 0.033 0.000 0.829 77 G HN 0.312 nan 8.290 nan 0.000 0.480 78 P HA 0.195 nan 4.420 nan 0.000 0.264 78 P C -0.791 176.519 177.300 0.016 0.000 1.193 78 P CA 0.268 63.379 63.100 0.019 0.000 0.763 78 P CB 0.929 32.638 31.700 0.015 0.000 0.810 79 E N 1.485 121.691 120.200 0.011 0.000 2.175 79 E HA 0.448 4.798 4.350 0.000 0.000 0.278 79 E C -0.191 176.403 176.600 -0.009 0.000 0.969 79 E CA -0.308 56.093 56.400 0.002 0.000 0.796 79 E CB 1.710 31.408 29.700 -0.004 0.000 1.104 79 E HN 0.517 nan 8.360 nan 0.000 0.395 80 S N 1.524 117.216 115.700 -0.012 0.000 2.556 80 S HA 0.330 4.800 4.470 0.000 0.000 0.271 80 S C 0.582 175.163 174.600 -0.032 0.000 1.135 80 S CA -0.825 57.361 58.200 -0.024 0.000 0.858 80 S CB 1.764 64.954 63.200 -0.016 0.000 1.114 80 S HN 0.252 nan 8.310 nan 0.000 0.468 81 E N 0.888 121.056 120.200 -0.054 0.000 2.110 81 E HA -0.093 4.257 4.350 0.000 0.000 0.193 81 E C -0.349 176.212 176.600 -0.066 0.000 0.988 81 E CA 1.153 57.505 56.400 -0.080 0.000 0.804 81 E CB -0.440 29.189 29.700 -0.117 0.000 0.745 81 E HN 0.792 nan 8.360 nan 0.000 0.458 82 D N -0.045 120.331 120.400 -0.038 0.000 2.945 82 D HA -0.191 4.449 4.640 0.000 0.000 0.225 82 D C -0.148 176.150 176.300 -0.003 0.000 1.158 82 D CA 1.326 55.322 54.000 -0.006 0.000 0.805 82 D CB -1.238 39.576 40.800 0.024 0.000 1.098 82 D HN 0.423 nan 8.370 nan 0.000 0.426 83 R N -2.182 118.284 120.500 -0.058 0.000 2.664 83 R HA 0.640 4.980 4.340 0.000 0.000 0.266 83 R C -3.183 173.054 176.300 -0.104 0.000 1.046 83 R CA -1.493 54.563 56.100 -0.072 0.000 0.885 83 R CB 0.700 30.849 30.300 -0.252 0.000 1.254 83 R HN -0.232 nan 8.270 nan 0.000 0.465 84 P HA 0.241 nan 4.420 nan 0.000 0.275 84 P C -0.575 176.655 177.300 -0.117 0.000 1.227 84 P CA -0.395 62.664 63.100 -0.069 0.000 0.781 84 P CB 0.570 32.257 31.700 -0.022 0.000 0.906 85 I N 2.152 122.657 120.570 -0.109 0.000 2.371 85 I HA 0.213 4.383 4.170 0.000 0.000 0.282 85 I C 0.707 176.777 176.117 -0.079 0.000 1.031 85 I CA -1.289 59.937 61.300 -0.124 0.000 1.180 85 I CB 0.590 38.507 38.000 -0.138 0.000 1.336 85 I HN 0.372 nan 8.210 nan 0.000 0.467 86 A N 8.389 131.171 122.820 -0.063 0.000 3.048 86 A HA 0.512 4.832 4.320 0.000 0.000 0.264 86 A C 0.110 177.678 177.584 -0.026 0.000 1.796 86 A CA 0.111 52.126 52.037 -0.036 0.000 1.445 86 A CB -0.506 18.479 19.000 -0.024 0.000 1.074 86 A HN 0.660 nan 8.150 nan 0.000 0.621 87 L N 0.121 121.331 121.223 -0.022 0.000 2.333 87 L HA 0.857 5.197 4.340 0.000 0.000 0.263 87 L C 0.087 176.976 176.870 0.032 0.000 1.014 87 L CA -0.742 54.107 54.840 0.015 0.000 0.820 87 L CB 2.304 44.374 42.059 0.019 0.000 1.352 87 L HN 0.399 nan 8.230 nan 0.000 0.421 88 A N 1.329 124.194 122.820 0.076 0.000 2.475 88 A HA 0.647 4.967 4.320 0.000 0.000 0.301 88 A C -0.758 176.916 177.584 0.150 0.000 1.059 88 A CA -0.717 51.372 52.037 0.087 0.000 0.710 88 A CB 1.591 20.615 19.000 0.041 0.000 1.288 88 A HN 0.715 nan 8.150 nan 0.000 0.408 89 R N 0.329 120.936 120.500 0.178 0.000 2.678 89 R HA 0.112 4.452 4.340 0.000 0.000 0.264 89 R C 0.866 177.168 176.300 0.004 0.000 0.995 89 R CA 1.239 57.413 56.100 0.123 0.000 1.098 89 R CB 0.260 30.618 30.300 0.096 0.000 0.949 89 R HN 0.876 nan 8.270 nan 0.000 0.422 90 T N -2.055 112.455 114.554 -0.073 0.000 3.040 90 T HA 0.418 4.768 4.350 0.000 0.000 0.266 90 T C 0.209 174.813 174.700 -0.160 0.000 1.005 90 T CA -0.056 61.991 62.100 -0.089 0.000 0.906 90 T CB 0.711 69.534 68.868 -0.076 0.000 1.082 90 T HN 0.585 nan 8.240 nan 0.000 0.531 91 A N 0.899 123.611 122.820 -0.179 0.000 2.564 91 A HA 0.738 5.058 4.320 0.000 0.000 0.288 91 A C 0.713 178.205 177.584 -0.154 0.000 1.164 91 A CA -0.237 51.620 52.037 -0.299 0.000 0.712 91 A CB 1.163 19.768 19.000 -0.658 0.000 1.303 91 A HN 0.636 nan 8.150 nan 0.000 0.418 92 V N -1.350 118.472 119.914 -0.154 0.000 3.647 92 V HA 0.330 4.450 4.120 0.000 0.000 0.279 92 V C 0.463 176.548 176.094 -0.015 0.000 1.314 92 V CA 1.104 63.364 62.300 -0.065 0.000 1.125 92 V CB -1.159 30.627 31.823 -0.061 0.000 0.907 92 V HN 1.115 nan 8.190 nan 0.000 0.434 93 S N -1.001 114.706 115.700 0.011 0.000 2.667 93 S HA 0.571 5.041 4.470 0.000 0.000 0.292 93 S C -0.520 174.193 174.600 0.189 0.000 1.126 93 S CA -0.815 57.444 58.200 0.098 0.000 0.881 93 S CB 1.611 64.882 63.200 0.119 0.000 1.132 93 S HN 0.349 nan 8.310 nan 0.000 0.492 94 E N -0.064 120.227 120.200 0.152 0.000 2.415 94 E HA 0.387 4.737 4.350 0.000 0.000 0.262 94 E C 0.957 177.637 176.600 0.134 0.000 1.038 94 E CA 1.069 57.551 56.400 0.137 0.000 0.921 94 E CB 0.604 30.350 29.700 0.077 0.000 0.950 94 E HN 1.211 nan 8.360 nan 0.000 0.438 95 G N 2.080 110.924 108.800 0.073 0.000 2.163 95 G HA2 -0.228 3.732 3.960 0.000 0.000 0.213 95 G HA3 -0.228 3.732 3.960 0.000 0.000 0.213 95 G C -0.239 174.475 174.900 -0.310 0.000 0.991 95 G CA -0.460 44.572 45.100 -0.113 0.000 0.653 95 G HN 0.356 nan 8.290 nan 0.000 0.518 96 F N 0.954 120.842 119.950 -0.102 0.000 2.497 96 F HA 0.676 5.203 4.527 0.000 0.000 0.331 96 F C -1.670 173.936 175.800 -0.323 0.000 1.060 96 F CA -2.360 55.541 58.000 -0.164 0.000 0.989 96 F CB 1.194 40.104 39.000 -0.150 0.000 1.245 96 F HN -0.167 nan 8.300 nan 0.000 0.486 97 P HA 0.162 nan 4.420 nan 0.000 0.272 97 P C -1.571 175.501 177.300 -0.380 0.000 1.230 97 P CA -0.131 62.883 63.100 -0.142 0.000 0.788 97 P CB 0.309 32.005 31.700 -0.006 0.000 0.949 98 H N -0.505 118.597 119.070 0.054 0.000 2.551 98 H HA 0.572 5.128 4.556 -0.000 0.000 0.321 98 H C -0.087 175.260 175.328 0.031 0.000 1.028 98 H CA -0.696 55.374 56.048 0.036 0.000 1.215 98 H CB 0.833 30.606 29.762 0.019 0.000 1.414 98 H HN 0.395 nan 8.280 nan 0.000 0.480 99 A N 4.980 127.853 122.820 0.089 0.000 2.409 99 A HA 0.322 4.642 4.320 0.000 0.000 0.262 99 A C -2.293 175.323 177.584 0.053 0.000 1.113 99 A CA -1.433 50.640 52.037 0.060 0.000 0.790 99 A CB -0.130 18.889 19.000 0.031 0.000 1.046 99 A HN 0.467 nan 8.150 nan 0.000 0.496 100 P HA 0.047 nan 4.420 nan 0.000 0.265 100 P C 0.997 178.290 177.300 -0.012 0.000 1.193 100 P CA 0.511 63.607 63.100 -0.007 0.000 0.765 100 P CB 0.617 32.279 31.700 -0.064 0.000 0.823 101 T N -0.505 114.041 114.554 -0.014 0.000 3.057 101 T HA 0.257 4.607 4.350 0.000 0.000 0.254 101 T C 1.013 175.701 174.700 -0.020 0.000 1.094 101 T CA 0.666 62.759 62.100 -0.012 0.000 1.088 101 T CB -0.136 68.728 68.868 -0.006 0.000 0.934 101 T HN 0.440 nan 8.240 nan 0.000 0.497 102 G N 0.490 109.270 108.800 -0.033 0.000 3.340 102 G HA2 0.422 4.382 3.960 0.000 0.000 0.176 102 G HA3 0.422 4.382 3.960 0.000 0.000 0.176 102 G C -1.533 173.326 174.900 -0.067 0.000 1.103 102 G CA -0.363 44.715 45.100 -0.036 0.000 0.779 102 G HN 0.220 nan 8.290 nan 0.000 0.673 103 D N 1.305 121.664 120.400 -0.068 0.000 2.347 103 D HA 0.312 4.952 4.640 0.000 0.000 0.235 103 D C -1.238 174.965 176.300 -0.161 0.000 1.149 103 D CA -1.998 51.935 54.000 -0.111 0.000 0.850 103 D CB 1.998 42.765 40.800 -0.055 0.000 1.061 103 D HN -0.056 nan 8.370 nan 0.000 0.487 104 P HA -0.120 nan 4.420 nan 0.000 0.221 104 P C 1.690 178.833 177.300 -0.261 0.000 1.150 104 P CA 0.668 63.544 63.100 -0.374 0.000 0.800 104 P CB 0.313 31.546 31.700 -0.780 0.000 0.787 105 M N 0.261 119.692 119.600 -0.282 0.000 2.077 105 M HA -0.103 4.377 4.480 0.000 0.000 0.261 105 M C 2.046 178.434 176.300 0.147 0.000 1.070 105 M CA 1.783 57.025 55.300 -0.097 0.000 1.125 105 M CB -1.281 31.209 32.600 -0.185 0.000 1.339 105 M HN 0.017 nan 8.290 nan 0.000 0.409 106 K N 0.071 120.544 120.400 0.122 0.000 2.097 106 K HA -0.151 4.169 4.320 0.000 0.000 0.206 106 K C 1.316 178.002 176.600 0.144 0.000 1.049 106 K CA 1.163 57.539 56.287 0.147 0.000 0.933 106 K CB -0.180 32.368 32.500 0.080 0.000 0.717 106 K HN 0.314 nan 8.250 nan 0.000 0.442 107 D N -0.497 119.956 120.400 0.089 0.000 2.347 107 D HA 0.019 4.659 4.640 0.000 0.000 0.213 107 D C 0.746 177.126 176.300 0.133 0.000 0.985 107 D CA 0.677 54.732 54.000 0.092 0.000 0.879 107 D CB 0.351 41.159 40.800 0.013 0.000 0.919 107 D HN 0.353 nan 8.370 nan 0.000 0.526 108 G N 0.969 109.874 108.800 0.174 0.000 2.289 108 G HA2 -0.159 3.801 3.960 0.000 0.000 0.280 108 G HA3 -0.159 3.801 3.960 0.000 0.000 0.280 108 G C 0.324 175.212 174.900 -0.020 0.000 1.089 108 G CA 0.531 45.758 45.100 0.212 0.000 0.939 108 G HN 0.431 nan 8.290 nan 0.000 0.499 109 V N -3.305 116.613 119.914 0.007 0.000 3.155 109 V HA 1.024 5.144 4.120 0.000 0.000 0.313 109 V C 1.566 177.714 176.094 0.091 0.000 1.162 109 V CA 0.193 62.485 62.300 -0.013 0.000 1.048 109 V CB 1.279 33.085 31.823 -0.028 0.000 1.092 109 V HN 2.296 nan 8.190 nan 0.000 0.447 110 G N 1.129 109.981 108.800 0.087 0.000 2.582 110 G HA2 -0.205 3.755 3.960 0.000 0.000 0.288 110 G HA3 -0.205 3.755 3.960 0.000 0.000 0.288 110 G C -1.033 173.927 174.900 0.101 0.000 1.247 110 G CA 0.452 45.632 45.100 0.135 0.000 0.972 110 G HN 0.994 nan 8.290 nan 0.000 0.557 111 P HA 0.174 nan 4.420 nan 0.000 0.237 111 P C 1.250 178.592 177.300 0.070 0.000 1.178 111 P CA 1.810 64.917 63.100 0.012 0.000 0.766 111 P CB -0.138 31.498 31.700 -0.107 0.000 0.876 112 A N -0.373 122.550 122.820 0.173 0.000 2.259 112 A HA 0.164 4.484 4.320 0.000 0.000 0.208 112 A C 1.077 178.766 177.584 0.175 0.000 1.201 112 A CA 0.015 52.150 52.037 0.163 0.000 0.824 112 A CB -0.789 18.311 19.000 0.167 0.000 0.838 112 A HN 0.110 nan 8.150 nan 0.000 0.485 113 S N 1.257 117.021 115.700 0.106 0.000 2.568 113 S HA 0.331 4.801 4.470 0.000 0.000 0.282 113 S C -0.091 174.602 174.600 0.155 0.000 1.338 113 S CA -0.028 58.195 58.200 0.038 0.000 1.045 113 S CB 0.162 63.337 63.200 -0.041 0.000 0.873 113 S HN 0.657 nan 8.310 nan 0.000 0.516 114 W N 0.228 121.544 121.300 0.027 0.000 2.975 114 W HA 0.741 5.401 4.660 -0.000 0.000 0.342 114 W C -1.776 174.749 176.519 0.009 0.000 1.168 114 W CA -1.094 56.264 57.345 0.020 0.000 1.141 114 W CB 0.230 29.704 29.460 0.023 0.000 1.445 114 W HN 0.246 nan 8.180 nan 0.000 0.560 115 V N 2.051 122.160 119.914 0.325 0.000 2.630 115 V HA 0.485 4.605 4.120 0.000 0.000 0.305 115 V C 0.612 176.941 176.094 0.390 0.000 1.046 115 V CA -0.771 61.639 62.300 0.183 0.000 0.934 115 V CB 1.381 33.266 31.823 0.104 0.000 1.003 115 V HN 0.716 nan 8.190 nan 0.000 0.451 116 A N 5.175 128.152 122.820 0.260 0.000 3.048 116 A HA 0.268 4.588 4.320 0.000 0.000 0.264 116 A C 0.758 178.447 177.584 0.176 0.000 1.796 116 A CA -0.162 52.066 52.037 0.319 0.000 1.445 116 A CB -0.770 18.355 19.000 0.209 0.000 1.074 116 A HN 0.799 nan 8.150 nan 0.000 0.621 117 R N 0.112 120.709 120.500 0.161 0.000 2.707 117 R HA 0.242 4.582 4.340 0.000 0.000 0.270 117 R C 0.329 176.668 176.300 0.065 0.000 1.083 117 R CA -0.674 55.480 56.100 0.089 0.000 1.182 117 R CB 0.528 30.873 30.300 0.075 0.000 1.084 117 R HN 0.589 nan 8.270 nan 0.000 0.528 118 R N 1.004 121.530 120.500 0.044 0.000 2.523 118 R HA -0.145 4.195 4.340 0.000 0.000 0.281 118 R C 0.063 176.373 176.300 0.018 0.000 0.969 118 R CA 0.586 56.705 56.100 0.031 0.000 1.093 118 R CB 0.127 30.443 30.300 0.026 0.000 0.917 118 R HN 0.482 nan 8.270 nan 0.000 0.408 119 D N 4.411 124.816 120.400 0.009 0.000 3.038 119 D HA 0.141 4.781 4.640 0.000 0.000 0.243 119 D C -0.813 175.482 176.300 -0.008 0.000 1.245 119 D CA 0.181 54.173 54.000 -0.012 0.000 0.871 119 D CB -0.188 40.600 40.800 -0.020 0.000 1.089 119 D HN 0.285 nan 8.370 nan 0.000 0.464 120 L N 0.462 121.687 121.223 0.002 0.000 2.354 120 L HA 0.546 4.886 4.340 0.000 0.000 0.264 120 L C -2.288 174.589 176.870 0.011 0.000 1.008 120 L CA -2.387 52.457 54.840 0.007 0.000 0.819 120 L CB 2.415 44.482 42.059 0.014 0.000 1.339 120 L HN -0.134 nan 8.230 nan 0.000 0.420 121 P HA 0.087 nan 4.420 nan 0.000 0.275 121 P C -0.892 176.425 177.300 0.029 0.000 1.228 121 P CA -0.380 62.736 63.100 0.028 0.000 0.786 121 P CB 0.585 32.306 31.700 0.034 0.000 0.927 122 E N 1.921 122.146 120.200 0.041 0.000 2.413 122 E HA 0.146 4.496 4.350 0.000 0.000 0.263 122 E C -0.789 175.829 176.600 0.031 0.000 1.015 122 E CA -0.148 56.277 56.400 0.041 0.000 0.916 122 E CB 0.180 29.910 29.700 0.050 0.000 0.947 122 E HN 0.342 nan 8.360 nan 0.000 0.440 123 L N 3.487 124.724 121.223 0.023 0.000 2.342 123 L HA 0.324 4.664 4.340 0.000 0.000 0.271 123 L C -0.038 176.840 176.870 0.013 0.000 1.008 123 L CA -1.183 53.645 54.840 -0.021 0.000 0.818 123 L CB 1.593 43.583 42.059 -0.115 0.000 1.296 123 L HN 0.705 nan 8.230 nan 0.000 0.427 124 D N 0.684 121.090 120.400 0.010 0.000 2.447 124 D HA 0.128 4.768 4.640 0.000 0.000 0.265 124 D C 1.199 177.541 176.300 0.070 0.000 1.250 124 D CA -0.269 53.769 54.000 0.063 0.000 1.046 124 D CB 0.656 41.524 40.800 0.115 0.000 1.095 124 D HN 0.549 nan 8.370 nan 0.000 0.555 125 G N -2.127 106.722 108.800 0.080 0.000 2.598 125 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 125 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 125 G C 0.891 175.759 174.900 -0.054 0.000 1.131 125 G CA 0.479 45.601 45.100 0.037 0.000 0.785 125 G HN 0.591 nan 8.290 nan 0.000 0.539 126 H N -1.192 117.904 119.070 0.043 0.000 2.575 126 H HA 0.336 4.892 4.556 0.000 0.000 0.267 126 H C 1.980 177.097 175.328 -0.352 0.000 0.966 126 H CA 0.511 56.534 56.048 -0.042 0.000 1.165 126 H CB 0.757 30.560 29.762 0.069 0.000 1.433 126 H HN 0.344 nan 8.280 nan 0.000 0.544 127 G N 0.306 108.829 108.800 -0.462 0.000 2.159 127 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 127 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 127 G C -0.223 174.338 174.900 -0.565 0.000 0.986 127 G CA -0.282 44.297 45.100 -0.867 0.000 0.651 127 G HN 0.418 nan 8.290 nan 0.000 0.523 128 H N 0.328 119.329 119.070 -0.116 0.000 2.488 128 H HA 0.363 4.919 4.556 -0.000 0.000 0.347 128 H C 0.451 175.739 175.328 -0.067 0.000 1.174 128 H CA -0.767 55.239 56.048 -0.071 0.000 1.307 128 H CB 0.541 30.282 29.762 -0.035 0.000 1.517 128 H HN 0.090 nan 8.280 nan 0.000 0.554 129 N N 1.761 120.506 118.700 0.076 0.000 2.365 129 N HA -0.094 4.646 4.740 0.000 0.000 0.265 129 N C 1.347 176.875 175.510 0.029 0.000 1.288 129 N CA 0.301 53.370 53.050 0.031 0.000 0.869 129 N CB 0.840 39.334 38.487 0.012 0.000 1.071 129 N HN 0.611 nan 8.380 nan 0.000 0.480 130 K N 2.922 123.341 120.400 0.033 0.000 2.057 130 K HA -0.012 4.308 4.320 0.000 0.000 0.207 130 K C 0.081 176.689 176.600 0.014 0.000 1.049 130 K CA 1.009 57.315 56.287 0.032 0.000 0.931 130 K CB 0.183 32.711 32.500 0.047 0.000 0.714 130 K HN 0.529 nan 8.250 nan 0.000 0.440 131 I N 2.049 122.650 120.570 0.051 0.000 2.378 131 I HA 0.252 4.422 4.170 0.000 0.000 0.291 131 I C -0.778 175.348 176.117 0.015 0.000 0.992 131 I CA -0.821 60.534 61.300 0.091 0.000 1.154 131 I CB 1.867 40.019 38.000 0.253 0.000 1.315 131 I HN 0.043 nan 8.210 nan 0.000 0.448 132 K N 6.612 126.918 120.400 -0.157 0.000 2.512 132 K HA 0.520 4.840 4.320 0.000 0.000 0.263 132 K C -2.823 173.322 176.600 -0.757 0.000 0.966 132 K CA -1.880 54.130 56.287 -0.462 0.000 0.851 132 K CB 2.306 34.586 32.500 -0.367 0.000 1.395 132 K HN 0.206 nan 8.250 nan 0.000 0.440 133 P HA -0.005 nan 4.420 nan 0.000 0.269 133 P C 0.269 177.262 177.300 -0.511 0.000 1.209 133 P CA 0.008 62.363 63.100 -1.242 0.000 0.776 133 P CB 0.712 31.721 31.700 -1.152 0.000 0.876 134 M N 3.329 122.763 119.600 -0.276 0.000 2.159 134 M HA -0.188 4.292 4.480 0.000 0.000 0.263 134 M C 2.079 178.331 176.300 -0.081 0.000 1.063 134 M CA 1.931 57.158 55.300 -0.122 0.000 1.110 134 M CB -0.402 32.195 32.600 -0.005 0.000 1.374 134 M HN 0.309 nan 8.290 nan 0.000 0.411 135 K N -0.138 120.207 120.400 -0.091 0.000 2.228 135 K HA -0.166 4.154 4.320 0.000 0.000 0.205 135 K C 1.186 177.736 176.600 -0.082 0.000 1.045 135 K CA 1.723 57.972 56.287 -0.063 0.000 0.931 135 K CB -0.439 32.028 32.500 -0.055 0.000 0.727 135 K HN 0.394 nan 8.250 nan 0.000 0.458 136 A N 0.417 123.149 122.820 -0.147 0.000 2.390 136 A HA 0.472 4.792 4.320 0.000 0.000 0.232 136 A C 0.610 178.122 177.584 -0.121 0.000 1.233 136 A CA 0.024 51.977 52.037 -0.140 0.000 0.907 136 A CB 0.377 19.258 19.000 -0.199 0.000 0.967 136 A HN 0.370 nan 8.150 nan 0.000 0.512 137 A N 0.815 123.577 122.820 -0.096 0.000 2.273 137 A HA 0.685 5.005 4.320 0.000 0.000 0.320 137 A C 0.385 178.063 177.584 0.157 0.000 1.358 137 A CA 0.141 52.156 52.037 -0.037 0.000 0.910 137 A CB -0.143 18.727 19.000 -0.217 0.000 1.159 137 A HN 0.975 nan 8.150 nan 0.000 0.526 138 A N 2.222 125.118 122.820 0.127 0.000 2.366 138 A HA 0.593 4.913 4.320 0.000 0.000 0.272 138 A C 0.705 178.372 177.584 0.139 0.000 1.135 138 A CA 0.192 52.294 52.037 0.108 0.000 0.804 138 A CB 0.304 19.321 19.000 0.029 0.000 1.064 138 A HN 1.488 nan 8.150 nan 0.000 0.499 139 G N 2.146 110.979 108.800 0.056 0.000 2.873 139 G HA2 0.517 4.477 3.960 0.000 0.000 0.340 139 G HA3 0.517 4.477 3.960 0.000 0.000 0.340 139 G C -0.579 174.366 174.900 0.074 0.000 1.171 139 G CA -0.320 44.835 45.100 0.092 0.000 1.113 139 G HN 0.460 nan 8.290 nan 0.000 0.471 140 F N 3.128 123.101 119.950 0.039 0.000 2.418 140 F HA 0.434 4.961 4.527 0.000 0.000 0.341 140 F C 1.214 177.038 175.800 0.040 0.000 1.120 140 F CA 0.240 58.225 58.000 -0.024 0.000 1.232 140 F CB 1.021 39.984 39.000 -0.062 0.000 1.175 140 F HN 0.559 nan 8.300 nan 0.000 0.569 141 H N -0.604 118.538 119.070 0.119 0.000 3.042 141 H HA 0.357 4.913 4.556 -0.000 0.000 0.346 141 H C -1.295 174.080 175.328 0.078 0.000 1.294 141 H CA -1.208 54.886 56.048 0.078 0.000 1.141 141 H CB 0.175 29.951 29.762 0.023 0.000 1.872 141 H HN 0.291 nan 8.280 nan 0.000 0.541 142 V N 2.447 122.427 119.914 0.110 0.000 2.584 142 V HA -0.073 4.047 4.120 0.000 0.000 0.303 142 V C 1.343 177.520 176.094 0.137 0.000 1.035 142 V CA 1.375 63.724 62.300 0.083 0.000 1.172 142 V CB 0.684 32.564 31.823 0.095 0.000 0.896 142 V HN 0.923 nan 8.190 nan 0.000 0.486 143 S N 2.085 117.818 115.700 0.054 0.000 2.603 143 S HA 0.697 5.167 4.470 0.000 0.000 0.232 143 S C 0.234 174.871 174.600 0.061 0.000 1.016 143 S CA 0.262 58.512 58.200 0.083 0.000 0.976 143 S CB 0.699 63.897 63.200 -0.004 0.000 0.921 143 S HN 1.576 nan 8.310 nan 0.000 0.516 144 A N -0.214 122.635 122.820 0.049 0.000 2.586 144 A HA 0.690 5.010 4.320 0.000 0.000 0.296 144 A C 0.187 177.792 177.584 0.036 0.000 1.040 144 A CA -0.092 51.967 52.037 0.038 0.000 0.701 144 A CB 0.136 19.153 19.000 0.028 0.000 1.277 144 A HN 1.853 nan 8.150 nan 0.000 0.413 145 G N 0.332 109.151 108.800 0.032 0.000 2.795 145 G HA2 0.358 4.318 3.960 0.000 0.000 0.664 145 G HA3 0.358 4.318 3.960 0.000 0.000 0.664 145 G C -0.346 174.575 174.900 0.035 0.000 1.381 145 G CA 0.055 45.173 45.100 0.031 0.000 0.853 145 G HN 2.033 nan 8.290 nan 0.000 0.545 146 K N 0.561 120.980 120.400 0.033 0.000 2.412 146 K HA 0.232 4.552 4.320 0.000 0.000 0.284 146 K C 0.649 177.274 176.600 0.042 0.000 1.046 146 K CA -0.170 56.138 56.287 0.035 0.000 0.999 146 K CB 0.350 32.869 32.500 0.033 0.000 0.941 146 K HN 0.639 nan 8.250 nan 0.000 0.474 147 N N 6.609 125.336 118.700 0.045 0.000 2.416 147 N HA 0.044 4.784 4.740 0.000 0.000 0.265 147 N C -1.828 173.712 175.510 0.051 0.000 1.195 147 N CA -1.720 51.362 53.050 0.052 0.000 0.943 147 N CB 0.890 39.409 38.487 0.054 0.000 1.115 147 N HN 0.472 nan 8.380 nan 0.000 0.481 148 P HA -0.007 nan 4.420 nan 0.000 0.229 148 P C 0.442 177.777 177.300 0.060 0.000 1.160 148 P CA 0.498 63.634 63.100 0.059 0.000 0.777 148 P CB 0.328 32.068 31.700 0.067 0.000 0.814 149 I N 0.523 121.130 120.570 0.063 0.000 2.581 149 I HA 0.133 4.303 4.170 0.000 0.000 0.285 149 I C 1.584 177.730 176.117 0.049 0.000 1.129 149 I CA 1.247 62.584 61.300 0.062 0.000 1.397 149 I CB -0.388 37.651 38.000 0.066 0.000 1.399 149 I HN 0.169 nan 8.210 nan 0.000 0.537 150 G N 5.159 113.986 108.800 0.045 0.000 2.231 150 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 150 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 150 G C 0.154 175.070 174.900 0.028 0.000 0.996 150 G CA -0.688 44.432 45.100 0.033 0.000 0.645 150 G HN 0.428 nan 8.290 nan 0.000 0.498 151 L N 2.995 124.237 121.223 0.033 0.000 2.417 151 L HA 0.380 4.720 4.340 0.000 0.000 0.268 151 L C -1.325 175.556 176.870 0.019 0.000 1.158 151 L CA -1.804 53.053 54.840 0.028 0.000 0.819 151 L CB 0.651 42.732 42.059 0.036 0.000 1.112 151 L HN 0.032 nan 8.230 nan 0.000 0.458 152 P HA 0.097 nan 4.420 nan 0.000 0.274 152 P C -0.949 176.343 177.300 -0.013 0.000 1.231 152 P CA -0.228 62.866 63.100 -0.010 0.000 0.790 152 P CB 1.224 32.917 31.700 -0.011 0.000 0.951 153 V N 3.499 123.377 119.914 -0.059 0.000 2.384 153 V HA 0.425 4.545 4.120 0.000 0.000 0.287 153 V C 0.619 176.620 176.094 -0.156 0.000 1.020 153 V CA -0.554 61.699 62.300 -0.079 0.000 0.850 153 V CB 1.219 32.988 31.823 -0.089 0.000 0.987 153 V HN 0.532 nan 8.190 nan 0.000 0.436 154 R N 2.537 122.988 120.500 -0.081 0.000 2.589 154 R HA 0.728 5.068 4.340 0.000 0.000 0.293 154 R C 0.170 176.384 176.300 -0.144 0.000 0.963 154 R CA -0.274 55.783 56.100 -0.072 0.000 0.905 154 R CB 1.929 32.290 30.300 0.100 0.000 1.144 154 R HN 0.875 nan 8.270 nan 0.000 0.459 155 G N 0.367 109.107 108.800 -0.100 0.000 2.552 155 G HA2 0.199 4.159 3.960 0.000 0.000 0.318 155 G HA3 0.199 4.159 3.960 0.000 0.000 0.318 155 G C 0.791 175.669 174.900 -0.036 0.000 1.240 155 G CA -0.498 44.597 45.100 -0.009 0.000 1.002 155 G HN 0.936 nan 8.290 nan 0.000 0.493 156 C N -0.728 118.579 119.300 0.011 0.000 2.491 156 C HA 0.074 4.534 4.460 0.000 0.000 0.277 156 C C 1.502 176.557 174.990 0.108 0.000 1.455 156 C CA 0.629 59.701 59.018 0.090 0.000 1.758 156 C CB -1.017 26.770 27.740 0.078 0.000 1.745 156 C HN 0.637 nan 8.230 nan 0.000 0.558 157 D N 0.733 121.185 120.400 0.087 0.000 2.328 157 D HA 0.016 4.656 4.640 0.000 0.000 0.226 157 D C 1.185 177.529 176.300 0.073 0.000 1.066 157 D CA -0.071 53.972 54.000 0.073 0.000 0.861 157 D CB -0.710 40.127 40.800 0.060 0.000 0.912 157 D HN 0.661 nan 8.370 nan 0.000 0.521 158 L N -1.119 120.167 121.223 0.105 0.000 4.232 158 L HA -0.200 4.140 4.340 0.000 0.000 0.415 158 L C -0.394 176.508 176.870 0.053 0.000 1.168 158 L CA 0.834 55.736 54.840 0.102 0.000 0.966 158 L CB -1.454 40.652 42.059 0.077 0.000 2.052 158 L HN 0.139 nan 8.230 nan 0.000 0.887 159 E N 0.644 120.861 120.200 0.028 0.000 2.222 159 E HA 0.507 4.857 4.350 0.000 0.000 0.272 159 E C 0.249 176.816 176.600 -0.055 0.000 0.982 159 E CA -0.894 55.502 56.400 -0.008 0.000 0.842 159 E CB 1.953 31.648 29.700 -0.009 0.000 1.144 159 E HN -0.017 nan 8.360 nan 0.000 0.397 160 I N 1.825 122.354 120.570 -0.068 0.000 2.471 160 I HA 0.042 4.212 4.170 0.000 0.000 0.286 160 I C 1.143 177.143 176.117 -0.194 0.000 1.079 160 I CA 0.230 61.460 61.300 -0.118 0.000 1.398 160 I CB 0.575 38.529 38.000 -0.076 0.000 1.403 160 I HN 0.582 nan 8.210 nan 0.000 0.530 161 A N 4.746 127.348 122.820 -0.363 0.000 2.085 161 A HA 0.601 4.921 4.320 0.000 0.000 0.208 161 A C 1.013 178.373 177.584 -0.374 0.000 1.191 161 A CA 0.829 52.544 52.037 -0.537 0.000 0.799 161 A CB 0.234 18.351 19.000 -1.472 0.000 0.877 161 A HN 0.878 nan 8.150 nan 0.000 0.473 162 G N -0.547 108.086 108.800 -0.278 0.000 2.392 162 G HA2 0.442 4.402 3.960 0.000 0.000 0.260 162 G HA3 0.442 4.402 3.960 0.000 0.000 0.260 162 G C -1.555 173.290 174.900 -0.091 0.000 1.226 162 G CA -0.116 44.898 45.100 -0.144 0.000 0.913 162 G HN 0.736 nan 8.290 nan 0.000 0.483 163 K N -1.034 119.343 120.400 -0.038 0.000 2.527 163 K HA 0.713 5.033 4.320 0.000 0.000 0.260 163 K C -1.250 175.364 176.600 0.024 0.000 0.937 163 K CA -0.933 55.349 56.287 -0.007 0.000 0.826 163 K CB 2.393 34.892 32.500 -0.003 0.000 1.359 163 K HN 0.470 nan 8.250 nan 0.000 0.434 164 V N 2.486 122.424 119.914 0.040 0.000 2.530 164 V HA 0.082 4.202 4.120 0.000 0.000 0.282 164 V C 0.973 177.108 176.094 0.067 0.000 1.048 164 V CA -0.225 62.115 62.300 0.065 0.000 0.997 164 V CB 1.025 32.892 31.823 0.073 0.000 0.987 164 V HN 0.771 nan 8.190 nan 0.000 0.477 165 V N -0.427 119.539 119.914 0.086 0.000 3.604 165 V HA 0.527 4.647 4.120 0.000 0.000 0.277 165 V C 0.160 176.317 176.094 0.106 0.000 1.399 165 V CA 0.412 62.761 62.300 0.083 0.000 1.034 165 V CB 0.660 32.528 31.823 0.075 0.000 0.824 165 V HN 0.793 nan 8.190 nan 0.000 0.439 166 D N -1.043 119.446 120.400 0.147 0.000 2.725 166 D HA 0.522 5.162 4.640 0.000 0.000 0.292 166 D C -1.694 174.743 176.300 0.228 0.000 1.288 166 D CA -0.379 53.721 54.000 0.166 0.000 0.784 166 D CB 2.021 42.919 40.800 0.163 0.000 1.308 166 D HN 0.139 nan 8.370 nan 0.000 0.429 167 I N 0.871 121.571 120.570 0.216 0.000 2.509 167 I HA 0.423 4.593 4.170 0.000 0.000 0.293 167 I C -0.804 175.503 176.117 0.316 0.000 1.020 167 I CA -0.743 60.711 61.300 0.257 0.000 1.088 167 I CB 1.726 39.815 38.000 0.150 0.000 1.267 167 I HN 0.203 nan 8.210 nan 0.000 0.430 168 W N 6.187 127.543 121.300 0.093 0.000 2.390 168 W HA 0.590 5.249 4.660 -0.000 0.000 0.312 168 W C -0.338 176.217 176.519 0.061 0.000 1.123 168 W CA -0.762 56.634 57.345 0.086 0.000 1.202 168 W CB 1.471 31.029 29.460 0.164 0.000 1.251 168 W HN 0.159 nan 8.180 nan 0.000 0.511 169 V N 0.472 120.439 119.914 0.088 0.000 2.769 169 V HA 0.481 4.601 4.120 0.000 0.000 0.312 169 V C -0.475 175.564 176.094 -0.091 0.000 1.061 169 V CA -1.057 61.219 62.300 -0.040 0.000 0.931 169 V CB 2.064 33.752 31.823 -0.226 0.000 1.010 169 V HN 0.483 nan 8.190 nan 0.000 0.433 170 D N 2.437 122.798 120.400 -0.066 0.000 2.336 170 D HA 0.261 4.901 4.640 0.000 0.000 0.249 170 D C 0.804 177.003 176.300 -0.168 0.000 1.213 170 D CA -0.066 53.895 54.000 -0.065 0.000 0.870 170 D CB 1.508 42.305 40.800 -0.004 0.000 1.076 170 D HN 0.512 nan 8.370 nan 0.000 0.483 171 I N 7.149 127.583 120.570 -0.226 0.000 2.090 171 I HA -0.150 4.020 4.170 0.000 0.000 0.236 171 I C -0.543 175.601 176.117 0.045 0.000 1.064 171 I CA 0.881 62.015 61.300 -0.277 0.000 1.324 171 I CB -1.382 36.488 38.000 -0.217 0.000 1.044 171 I HN 0.485 nan 8.210 nan 0.000 0.399 172 P HA -0.154 nan 4.420 nan 0.000 0.222 172 P C 0.906 178.269 177.300 0.105 0.000 1.147 172 P CA 1.547 64.717 63.100 0.116 0.000 0.790 172 P CB -0.017 31.743 31.700 0.100 0.000 0.780 173 E N -0.767 119.480 120.200 0.079 0.000 2.498 173 E HA 0.058 4.408 4.350 0.000 0.000 0.203 173 E C -0.080 176.574 176.600 0.089 0.000 1.013 173 E CA -0.168 56.274 56.400 0.070 0.000 0.927 173 E CB 0.072 29.798 29.700 0.043 0.000 1.012 173 E HN 0.212 nan 8.360 nan 0.000 0.482 174 Q N 0.330 120.214 119.800 0.140 0.000 2.453 174 Q HA -0.205 4.135 4.340 0.000 0.000 0.330 174 Q C -0.295 175.777 176.000 0.120 0.000 1.417 174 Q CA 0.901 56.842 55.803 0.230 0.000 0.902 174 Q CB -1.890 26.985 28.738 0.229 0.000 1.154 174 Q HN 0.421 nan 8.270 nan 0.000 0.395 175 M N -2.681 116.956 119.600 0.062 0.000 2.531 175 M HA 0.809 5.289 4.480 0.000 0.000 0.286 175 M C -0.945 175.368 176.300 0.021 0.000 1.232 175 M CA -0.742 54.580 55.300 0.036 0.000 0.877 175 M CB 2.026 34.637 32.600 0.018 0.000 1.726 175 M HN 0.079 nan 8.290 nan 0.000 0.463 176 A N 2.330 125.164 122.820 0.023 0.000 2.409 176 A HA 0.506 4.826 4.320 0.000 0.000 0.267 176 A C 0.383 177.958 177.584 -0.016 0.000 1.127 176 A CA -0.499 51.555 52.037 0.029 0.000 0.795 176 A CB 0.234 19.257 19.000 0.037 0.000 1.061 176 A HN 0.990 nan 8.150 nan 0.000 0.502 177 R N 1.092 121.590 120.500 -0.003 0.000 2.194 177 R HA 0.257 4.597 4.340 0.000 0.000 0.194 177 R C -0.845 175.148 176.300 -0.512 0.000 0.985 177 R CA 0.722 56.691 56.100 -0.219 0.000 1.104 177 R CB 0.343 30.564 30.300 -0.133 0.000 1.092 177 R HN 0.686 nan 8.270 nan 0.000 0.555 178 F N 0.416 120.411 119.950 0.075 0.000 2.599 178 F HA 0.457 4.984 4.527 0.000 0.000 0.311 178 F C -0.308 175.530 175.800 0.063 0.000 1.076 178 F CA -0.960 57.048 58.000 0.013 0.000 0.937 178 F CB 1.538 40.463 39.000 -0.126 0.000 1.282 178 F HN -0.303 nan 8.300 nan 0.000 0.460 179 L N 1.583 122.937 121.223 0.219 0.000 2.289 179 L HA 0.404 4.744 4.340 0.000 0.000 0.285 179 L C -0.110 176.836 176.870 0.126 0.000 1.049 179 L CA -0.543 54.406 54.840 0.182 0.000 0.804 179 L CB 1.501 43.640 42.059 0.133 0.000 1.195 179 L HN 0.648 nan 8.230 nan 0.000 0.428 180 E N 2.841 123.132 120.200 0.152 0.000 2.194 180 E HA 0.378 4.728 4.350 0.000 0.000 0.284 180 E C -1.392 175.264 176.600 0.094 0.000 1.035 180 E CA -0.539 55.907 56.400 0.077 0.000 0.836 180 E CB 1.333 31.177 29.700 0.239 0.000 1.070 180 E HN 0.318 nan 8.360 nan 0.000 0.401 181 V N 4.793 124.745 119.914 0.063 0.000 2.495 181 V HA 0.224 4.344 4.120 0.000 0.000 0.298 181 V C -0.166 175.961 176.094 0.056 0.000 1.031 181 V CA -0.779 61.568 62.300 0.078 0.000 0.871 181 V CB 1.557 33.460 31.823 0.132 0.000 0.988 181 V HN 0.745 nan 8.190 nan 0.000 0.432 182 E N 4.523 124.747 120.200 0.040 0.000 2.200 182 E HA 0.534 4.884 4.350 0.000 0.000 0.283 182 E C -0.931 175.674 176.600 0.008 0.000 1.015 182 E CA -0.502 55.913 56.400 0.025 0.000 0.819 182 E CB 1.044 30.758 29.700 0.024 0.000 1.081 182 E HN 0.587 nan 8.360 nan 0.000 0.397 183 L N 3.896 125.125 121.223 0.010 0.000 2.469 183 L HA 0.250 4.590 4.340 0.000 0.000 0.253 183 L C 1.755 178.618 176.870 -0.011 0.000 1.143 183 L CA -0.512 54.327 54.840 -0.003 0.000 0.804 183 L CB 0.390 42.461 42.059 0.021 0.000 1.214 183 L HN 0.659 nan 8.230 nan 0.000 0.476 184 K N 0.509 120.899 120.400 -0.018 0.000 2.211 184 K HA -0.197 4.123 4.320 0.000 0.000 0.204 184 K C 1.102 177.698 176.600 -0.007 0.000 1.047 184 K CA 1.900 58.178 56.287 -0.016 0.000 0.935 184 K CB 0.020 32.509 32.500 -0.017 0.000 0.728 184 K HN 0.783 nan 8.250 nan 0.000 0.452 185 D N -1.692 118.706 120.400 -0.004 0.000 2.339 185 D HA 0.047 4.687 4.640 0.000 0.000 0.217 185 D C 1.060 177.359 176.300 -0.002 0.000 1.050 185 D CA 0.774 54.773 54.000 -0.003 0.000 0.856 185 D CB 0.396 41.194 40.800 -0.003 0.000 0.922 185 D HN 0.369 nan 8.370 nan 0.000 0.518 186 G N 0.122 108.921 108.800 -0.001 0.000 2.217 186 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 186 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 186 G C 0.453 175.355 174.900 0.003 0.000 0.990 186 G CA 0.387 45.488 45.100 0.002 0.000 0.627 186 G HN 0.809 nan 8.290 nan 0.000 0.522 187 S N 0.067 115.766 115.700 -0.001 0.000 2.669 187 S HA 0.769 5.239 4.470 0.000 0.000 0.270 187 S C 0.296 174.896 174.600 -0.000 0.000 1.225 187 S CA 0.683 58.880 58.200 -0.004 0.000 0.991 187 S CB 1.860 65.051 63.200 -0.016 0.000 0.987 187 S HN 1.611 nan 8.310 nan 0.000 0.552 188 T N -0.998 113.551 114.554 -0.007 0.000 2.942 188 T HA 0.779 5.129 4.350 0.000 0.000 0.289 188 T C -0.718 173.950 174.700 -0.053 0.000 1.044 188 T CA -1.118 60.977 62.100 -0.008 0.000 1.023 188 T CB 1.123 69.999 68.868 0.014 0.000 1.123 188 T HN 0.636 nan 8.240 nan 0.000 0.512 189 R N 0.538 121.007 120.500 -0.053 0.000 2.837 189 R HA 0.560 4.900 4.340 0.000 0.000 0.271 189 R C -0.820 175.375 176.300 -0.175 0.000 0.993 189 R CA -0.983 55.044 56.100 -0.122 0.000 0.931 189 R CB 1.606 31.865 30.300 -0.069 0.000 1.206 189 R HN 0.686 nan 8.270 nan 0.000 0.474 190 L N 2.246 123.288 121.223 -0.302 0.000 2.312 190 L HA 0.439 4.779 4.340 0.000 0.000 0.281 190 L C -0.336 176.495 176.870 -0.065 0.000 1.070 190 L CA -0.837 53.803 54.840 -0.332 0.000 0.805 190 L CB 0.745 42.320 42.059 -0.806 0.000 1.174 190 L HN 0.106 nan 8.230 nan 0.000 0.434 191 L N 4.534 125.819 121.223 0.104 0.000 2.333 191 L HA 0.480 4.820 4.340 0.000 0.000 0.280 191 L C -2.252 174.751 176.870 0.223 0.000 1.004 191 L CA -1.872 53.051 54.840 0.139 0.000 0.820 191 L CB 1.796 43.918 42.059 0.104 0.000 1.247 191 L HN 0.243 nan 8.230 nan 0.000 0.416 192 P HA 0.055 nan 4.420 nan 0.000 0.264 192 P C 0.808 178.033 177.300 -0.126 0.000 1.193 192 P CA -0.287 62.724 63.100 -0.148 0.000 0.763 192 P CB 0.626 32.262 31.700 -0.107 0.000 0.810 193 M N 3.228 122.703 119.600 -0.208 0.000 2.149 193 M HA -0.196 4.284 4.480 0.000 0.000 0.261 193 M C 1.394 177.654 176.300 -0.067 0.000 1.064 193 M CA 1.992 57.234 55.300 -0.096 0.000 1.102 193 M CB -1.386 31.148 32.600 -0.111 0.000 1.369 193 M HN 0.311 nan 8.290 nan 0.000 0.408 194 Q N -1.261 118.481 119.800 -0.096 0.000 2.508 194 Q HA -0.022 4.318 4.340 0.000 0.000 0.214 194 Q C 0.936 176.917 176.000 -0.032 0.000 0.979 194 Q CA 0.908 56.676 55.803 -0.059 0.000 0.911 194 Q CB -0.243 28.454 28.738 -0.070 0.000 0.969 194 Q HN 0.410 nan 8.270 nan 0.000 0.504 195 M N -0.305 119.280 119.600 -0.026 0.000 2.412 195 M HA 0.248 4.728 4.480 0.000 0.000 0.315 195 M C -0.222 176.087 176.300 0.014 0.000 1.092 195 M CA -0.054 55.242 55.300 -0.008 0.000 0.974 195 M CB 0.546 33.137 32.600 -0.015 0.000 1.437 195 M HN 0.006 nan 8.290 nan 0.000 0.524 196 V N -1.231 118.697 119.914 0.025 0.000 2.960 196 V HA 0.682 4.802 4.120 0.000 0.000 0.315 196 V C -0.681 175.449 176.094 0.060 0.000 1.087 196 V CA -0.985 61.346 62.300 0.051 0.000 0.982 196 V CB 2.859 34.719 31.823 0.063 0.000 1.039 196 V HN 0.289 nan 8.190 nan 0.000 0.437 197 K N 2.494 122.949 120.400 0.091 0.000 2.449 197 K HA 0.625 4.945 4.320 0.000 0.000 0.257 197 K C -1.270 175.384 176.600 0.090 0.000 0.989 197 K CA -0.631 55.710 56.287 0.090 0.000 0.916 197 K CB 1.726 34.295 32.500 0.115 0.000 1.136 197 K HN 0.746 nan 8.250 nan 0.000 0.439 198 V N 5.512 125.465 119.914 0.065 0.000 2.421 198 V HA 0.047 4.167 4.120 0.000 0.000 0.271 198 V C 0.214 176.338 176.094 0.050 0.000 1.031 198 V CA -0.017 62.318 62.300 0.059 0.000 1.032 198 V CB 0.440 32.292 31.823 0.049 0.000 1.009 198 V HN 0.812 nan 8.190 nan 0.000 0.477 199 Q N 2.675 122.507 119.800 0.053 0.000 2.286 199 Q HA 0.358 4.698 4.340 0.000 0.000 0.250 199 Q C 1.410 177.430 176.000 0.032 0.000 1.021 199 Q CA -0.108 55.718 55.803 0.038 0.000 0.930 199 Q CB 1.236 29.995 28.738 0.035 0.000 1.266 199 Q HN 0.753 nan 8.270 nan 0.000 0.491 200 S N 0.283 115.997 115.700 0.024 0.000 2.383 200 S HA -0.140 4.330 4.470 0.000 0.000 0.227 200 S C 1.046 175.660 174.600 0.022 0.000 1.026 200 S CA 1.625 59.838 58.200 0.021 0.000 0.981 200 S CB -0.255 62.954 63.200 0.015 0.000 0.818 200 S HN 0.752 nan 8.310 nan 0.000 0.472 201 N N 1.723 120.436 118.700 0.022 0.000 2.184 201 N HA 0.159 4.899 4.740 0.000 0.000 0.206 201 N C 0.155 175.681 175.510 0.027 0.000 1.151 201 N CA -0.371 52.692 53.050 0.021 0.000 0.878 201 N CB 0.105 38.601 38.487 0.016 0.000 1.014 201 N HN 0.806 nan 8.380 nan 0.000 0.512 202 R N -1.923 118.600 120.500 0.038 0.000 2.741 202 R HA 0.549 4.889 4.340 0.000 0.000 0.276 202 R C -2.119 174.221 176.300 0.066 0.000 1.028 202 R CA -0.879 55.250 56.100 0.049 0.000 0.865 202 R CB 0.674 31.010 30.300 0.060 0.000 1.268 202 R HN -0.203 nan 8.270 nan 0.000 0.475 203 V N 1.474 121.431 119.914 0.071 0.000 2.417 203 V HA 0.335 4.455 4.120 0.000 0.000 0.291 203 V C -0.859 175.307 176.094 0.120 0.000 1.024 203 V CA -0.643 61.711 62.300 0.090 0.000 0.861 203 V CB 1.080 32.949 31.823 0.076 0.000 0.985 203 V HN 0.734 nan 8.190 nan 0.000 0.436 204 H N 3.647 122.748 119.070 0.052 0.000 2.459 204 H HA 0.672 5.228 4.556 0.000 0.000 0.332 204 H C -0.907 174.472 175.328 0.086 0.000 1.094 204 H CA -0.406 55.678 56.048 0.060 0.000 1.224 204 H CB 1.749 31.537 29.762 0.042 0.000 1.449 204 H HN 0.395 nan 8.280 nan 0.000 0.484 205 V N 6.055 125.726 119.914 -0.405 0.000 2.284 205 V HA 0.059 4.179 4.120 0.000 0.000 0.274 205 V C 0.880 176.813 176.094 -0.268 0.000 1.023 205 V CA -0.725 61.477 62.300 -0.163 0.000 0.808 205 V CB 0.768 32.653 31.823 0.102 0.000 1.035 205 V HN 0.871 nan 8.190 nan 0.000 0.445 206 N N 4.737 123.376 118.700 -0.101 0.000 2.244 206 N HA -0.105 4.635 4.740 0.000 0.000 0.183 206 N C 1.851 177.361 175.510 0.000 0.000 1.016 206 N CA 1.681 54.743 53.050 0.021 0.000 0.866 206 N CB 0.205 38.768 38.487 0.127 0.000 0.980 206 N HN 0.696 nan 8.380 nan 0.000 0.430 207 A N 0.088 122.894 122.820 -0.023 0.000 1.933 207 A HA 0.063 4.383 4.320 0.000 0.000 0.218 207 A C 0.649 178.198 177.584 -0.059 0.000 1.175 207 A CA 0.874 52.883 52.037 -0.046 0.000 0.628 207 A CB -0.303 18.659 19.000 -0.062 0.000 0.814 207 A HN 0.303 nan 8.150 nan 0.000 0.444 208 L N 0.453 121.645 121.223 -0.051 0.000 2.362 208 L HA 0.358 4.698 4.340 0.000 0.000 0.275 208 L C 0.300 177.242 176.870 0.119 0.000 0.998 208 L CA -0.765 54.055 54.840 -0.033 0.000 0.820 208 L CB 2.097 44.010 42.059 -0.242 0.000 1.270 208 L HN 0.295 nan 8.230 nan 0.000 0.415 209 S N 0.107 115.876 115.700 0.115 0.000 2.600 209 S HA 0.086 4.556 4.470 0.000 0.000 0.265 209 S C 1.196 175.968 174.600 0.288 0.000 1.325 209 S CA -0.115 58.180 58.200 0.157 0.000 1.002 209 S CB 1.397 64.657 63.200 0.100 0.000 0.921 209 S HN 0.749 nan 8.310 nan 0.000 0.554 210 S N 0.293 116.118 115.700 0.208 0.000 2.423 210 S HA -0.157 4.313 4.470 0.000 0.000 0.231 210 S C 1.311 176.046 174.600 0.225 0.000 1.014 210 S CA 0.881 59.184 58.200 0.171 0.000 0.965 210 S CB -0.815 62.366 63.200 -0.032 0.000 0.785 210 S HN 0.902 nan 8.310 nan 0.000 0.495 211 D N 1.615 122.115 120.400 0.166 0.000 2.371 211 D HA -0.048 4.592 4.640 0.000 0.000 0.221 211 D C 1.590 177.995 176.300 0.175 0.000 0.986 211 D CA 0.411 54.494 54.000 0.138 0.000 0.899 211 D CB -0.315 40.538 40.800 0.089 0.000 0.902 211 D HN 0.466 nan 8.370 nan 0.000 0.530 212 L N -1.012 120.352 121.223 0.235 0.000 2.585 212 L HA 0.151 4.491 4.340 0.000 0.000 0.226 212 L C 1.616 178.625 176.870 0.231 0.000 1.113 212 L CA -0.229 54.742 54.840 0.218 0.000 0.876 212 L CB -0.196 41.947 42.059 0.140 0.000 1.072 212 L HN -0.174 nan 8.230 nan 0.000 0.468 213 F N 0.882 120.885 119.950 0.088 0.000 2.186 213 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 213 F C 2.599 178.394 175.800 -0.008 0.000 1.090 213 F CA 1.310 59.341 58.000 0.052 0.000 1.307 213 F CB -0.460 38.553 39.000 0.020 0.000 1.019 213 F HN 0.053 nan 8.300 nan 0.000 0.489 214 A N -0.051 122.863 122.820 0.156 0.000 1.972 214 A HA -0.053 4.267 4.320 0.000 0.000 0.219 214 A C 2.521 180.074 177.584 -0.050 0.000 1.169 214 A CA 1.618 53.682 52.037 0.045 0.000 0.635 214 A CB -1.548 17.479 19.000 0.045 0.000 0.810 214 A HN 0.388 nan 8.150 nan 0.000 0.446 215 G N -0.262 108.511 108.800 -0.046 0.000 2.509 215 G HA2 0.087 4.047 3.960 0.000 0.000 0.218 215 G HA3 0.087 4.047 3.960 0.000 0.000 0.218 215 G C 0.684 175.168 174.900 -0.695 0.000 1.124 215 G CA 0.131 45.123 45.100 -0.181 0.000 0.776 215 G HN 0.498 nan 8.290 nan 0.000 0.547 216 I N 2.039 122.175 120.570 -0.723 0.000 2.821 216 I HA 0.031 4.201 4.170 0.000 0.000 0.294 216 I C -1.887 173.874 176.117 -0.593 0.000 1.210 216 I CA -1.360 59.394 61.300 -0.911 0.000 1.430 216 I CB 0.597 38.340 38.000 -0.428 0.000 1.356 216 I HN -0.057 nan 8.210 nan 0.000 0.563 217 P HA -0.023 nan 4.420 nan 0.000 0.264 217 P C -0.290 176.823 177.300 -0.311 0.000 1.183 217 P CA 0.093 62.963 63.100 -0.383 0.000 0.763 217 P CB 0.336 31.817 31.700 -0.365 0.000 0.807 218 T N 0.967 115.369 114.554 -0.253 0.000 2.902 218 T HA 0.658 5.008 4.350 0.000 0.000 0.280 218 T C 0.457 175.025 174.700 -0.220 0.000 0.992 218 T CA -0.897 61.074 62.100 -0.216 0.000 1.015 218 T CB 0.558 69.331 68.868 -0.158 0.000 1.044 218 T HN 0.311 nan 8.240 nan 0.000 0.520 219 I N -0.485 119.958 120.570 -0.212 0.000 2.577 219 I HA 0.488 4.658 4.170 0.000 0.000 0.305 219 I C 1.360 177.406 176.117 -0.118 0.000 0.986 219 I CA -1.242 59.943 61.300 -0.192 0.000 1.189 219 I CB 1.605 39.461 38.000 -0.240 0.000 1.355 219 I HN 0.828 nan 8.210 nan 0.000 0.476 220 K N 2.731 123.075 120.400 -0.094 0.000 2.137 220 K HA 0.115 4.435 4.320 0.000 0.000 0.202 220 K C 0.112 176.692 176.600 -0.032 0.000 1.052 220 K CA 0.639 56.888 56.287 -0.063 0.000 0.961 220 K CB 0.035 32.498 32.500 -0.062 0.000 0.741 220 K HN 0.701 nan 8.250 nan 0.000 0.452 221 S N 2.312 118.005 115.700 -0.012 0.000 2.472 221 S HA 0.299 4.769 4.470 0.000 0.000 0.303 221 S C -2.350 172.291 174.600 0.069 0.000 1.099 221 S CA -1.422 56.789 58.200 0.019 0.000 1.077 221 S CB 2.021 65.234 63.200 0.021 0.000 1.031 221 S HN 0.060 nan 8.310 nan 0.000 0.487 222 P HA 0.032 nan 4.420 nan 0.000 0.229 222 P C 1.082 178.527 177.300 0.241 0.000 1.160 222 P CA 0.645 63.830 63.100 0.142 0.000 0.777 222 P CB -0.092 31.656 31.700 0.081 0.000 0.814 223 T N -3.893 110.734 114.554 0.121 0.000 3.085 223 T HA 0.235 4.585 4.350 0.000 0.000 0.264 223 T C 0.246 174.915 174.700 -0.052 0.000 1.019 223 T CA -0.385 61.680 62.100 -0.058 0.000 0.910 223 T CB -0.370 68.431 68.868 -0.111 0.000 1.059 223 T HN 0.251 nan 8.240 nan 0.000 0.542 224 E N -0.524 119.806 120.200 0.218 0.000 2.449 224 E HA 0.737 5.087 4.350 0.000 0.000 0.278 224 E C -1.903 174.878 176.600 0.301 0.000 0.992 224 E CA -1.297 55.253 56.400 0.250 0.000 0.807 224 E CB 2.217 31.968 29.700 0.086 0.000 1.350 224 E HN 0.017 nan 8.360 nan 0.000 0.462 225 V N 1.013 121.047 119.914 0.200 0.000 2.808 225 V HA 0.561 4.681 4.120 0.000 0.000 0.308 225 V C -0.796 175.291 176.094 -0.011 0.000 1.099 225 V CA 0.104 62.395 62.300 -0.015 0.000 0.920 225 V CB 2.137 33.810 31.823 -0.248 0.000 1.014 225 V HN 0.978 nan 8.190 nan 0.000 0.425 226 T N 3.910 118.431 114.554 -0.054 0.000 2.927 226 T HA 0.464 4.814 4.350 0.000 0.000 0.281 226 T C 1.299 175.982 174.700 -0.028 0.000 0.998 226 T CA -0.569 61.514 62.100 -0.030 0.000 1.019 226 T CB 1.357 70.201 68.868 -0.040 0.000 1.061 226 T HN 0.564 nan 8.240 nan 0.000 0.518 227 L N 0.701 121.924 121.223 0.001 0.000 2.081 227 L HA -0.070 4.270 4.340 0.000 0.000 0.212 227 L C 2.514 179.387 176.870 0.004 0.000 1.080 227 L CA 1.086 55.937 54.840 0.017 0.000 0.754 227 L CB -0.763 41.313 42.059 0.028 0.000 0.893 227 L HN 0.621 nan 8.230 nan 0.000 0.433 228 L N 0.056 121.266 121.223 -0.021 0.000 2.017 228 L HA -0.199 4.141 4.340 0.000 0.000 0.208 228 L C 2.360 179.139 176.870 -0.152 0.000 1.073 228 L CA 1.778 56.583 54.840 -0.058 0.000 0.745 228 L CB -0.445 41.567 42.059 -0.079 0.000 0.894 228 L HN 0.174 nan 8.230 nan 0.000 0.432 229 E N -0.506 119.594 120.200 -0.166 0.000 2.110 229 E HA -0.233 4.117 4.350 0.000 0.000 0.193 229 E C 2.054 178.539 176.600 -0.191 0.000 0.988 229 E CA 1.472 57.738 56.400 -0.224 0.000 0.804 229 E CB -0.134 29.430 29.700 -0.227 0.000 0.745 229 E HN 0.608 nan 8.360 nan 0.000 0.458 230 E N 0.582 120.715 120.200 -0.113 0.000 2.110 230 E HA -0.212 4.138 4.350 0.000 0.000 0.193 230 E C 1.548 178.172 176.600 0.040 0.000 0.988 230 E CA 1.187 57.580 56.400 -0.013 0.000 0.804 230 E CB -0.038 29.727 29.700 0.108 0.000 0.745 230 E HN 0.191 nan 8.360 nan 0.000 0.458 231 D N 0.290 120.706 120.400 0.026 0.000 2.149 231 D HA -0.077 4.563 4.640 0.000 0.000 0.201 231 D C 1.702 178.058 176.300 0.094 0.000 0.972 231 D CA 0.972 55.030 54.000 0.097 0.000 0.835 231 D CB 0.183 41.076 40.800 0.156 0.000 0.966 231 D HN 0.008 nan 8.370 nan 0.000 0.476 232 K N -0.197 120.150 120.400 -0.089 0.000 2.062 232 K HA -0.025 4.295 4.320 0.000 0.000 0.205 232 K C 2.165 178.730 176.600 -0.058 0.000 1.051 232 K CA 0.642 56.798 56.287 -0.217 0.000 0.941 232 K CB 0.012 32.157 32.500 -0.593 0.000 0.719 232 K HN 0.171 nan 8.250 nan 0.000 0.440 233 I N 0.980 121.494 120.570 -0.093 0.000 2.142 233 I HA -0.373 3.797 4.170 0.000 0.000 0.240 233 I C 2.452 178.623 176.117 0.091 0.000 1.078 233 I CA 1.184 62.458 61.300 -0.044 0.000 1.343 233 I CB -0.357 37.571 38.000 -0.119 0.000 1.046 233 I HN 0.238 nan 8.210 nan 0.000 0.405 234 C N 0.769 120.138 119.300 0.116 0.000 2.425 234 C HA -0.085 4.375 4.460 0.000 0.000 0.277 234 C C 2.947 178.007 174.990 0.117 0.000 1.280 234 C CA 0.876 59.967 59.018 0.122 0.000 1.744 234 C CB -1.845 25.962 27.740 0.113 0.000 1.989 234 C HN 0.697 nan 8.230 nan 0.000 0.491 235 G N -1.151 107.741 108.800 0.153 0.000 2.418 235 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 235 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 235 G C 1.393 176.395 174.900 0.170 0.000 1.158 235 G CA 1.002 46.204 45.100 0.171 0.000 0.771 235 G HN 0.589 nan 8.290 nan 0.000 0.545 236 Y N 1.177 121.518 120.300 0.068 0.000 2.114 236 Y HA -0.153 4.396 4.550 -0.000 0.000 0.284 236 Y C 2.885 178.785 175.900 0.000 0.000 1.143 236 Y CA 1.859 59.983 58.100 0.039 0.000 1.135 236 Y CB -0.326 38.126 38.460 -0.014 0.000 0.980 236 Y HN 0.035 nan 8.280 nan 0.000 0.499 237 V N 0.616 120.612 119.914 0.137 0.000 2.287 237 V HA -0.370 3.750 4.120 0.000 0.000 0.248 237 V C 2.681 178.738 176.094 -0.063 0.000 1.053 237 V CA 1.986 64.286 62.300 -0.001 0.000 1.027 237 V CB -1.688 30.151 31.823 0.027 0.000 0.646 237 V HN 0.586 nan 8.190 nan 0.000 0.447 238 A N 0.504 123.311 122.820 -0.021 0.000 1.972 238 A HA -0.098 4.222 4.320 0.000 0.000 0.219 238 A C 2.376 179.920 177.584 -0.066 0.000 1.169 238 A CA 1.855 53.871 52.037 -0.035 0.000 0.635 238 A CB -1.118 17.876 19.000 -0.009 0.000 0.810 238 A HN 0.563 nan 8.150 nan 0.000 0.446 239 G N -0.615 108.146 108.800 -0.065 0.000 2.443 239 G HA2 0.061 4.021 3.960 0.000 0.000 0.219 239 G HA3 0.061 4.021 3.960 0.000 0.000 0.219 239 G C 1.449 176.302 174.900 -0.077 0.000 1.131 239 G CA 1.101 46.180 45.100 -0.036 0.000 0.775 239 G HN 0.689 nan 8.290 nan 0.000 0.547 240 G N 1.082 109.791 108.800 -0.151 0.000 2.450 240 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 240 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 240 G C 1.752 176.595 174.900 -0.094 0.000 1.130 240 G CA 0.775 45.799 45.100 -0.127 0.000 0.760 240 G HN 0.446 nan 8.290 nan 0.000 0.557 241 L N -0.380 120.780 121.223 -0.105 0.000 1.990 241 L HA -0.182 4.158 4.340 0.000 0.000 0.213 241 L C 2.899 179.687 176.870 -0.136 0.000 1.072 241 L CA 2.105 56.887 54.840 -0.097 0.000 0.755 241 L CB -0.379 41.628 42.059 -0.087 0.000 0.889 241 L HN 0.334 nan 8.230 nan 0.000 0.432 242 M N -1.610 117.841 119.600 -0.250 0.000 2.123 242 M HA -0.191 4.289 4.480 0.000 0.000 0.263 242 M C 2.090 178.215 176.300 -0.293 0.000 1.069 242 M CA 1.786 56.867 55.300 -0.365 0.000 1.133 242 M CB -0.017 32.182 32.600 -0.668 0.000 1.356 242 M HN 0.087 nan 8.290 nan 0.000 0.415 243 Y N -0.373 119.888 120.300 -0.065 0.000 2.517 243 Y HA 0.301 4.851 4.550 0.000 0.000 0.281 243 Y C 2.203 178.068 175.900 -0.058 0.000 1.125 243 Y CA 0.594 58.656 58.100 -0.064 0.000 1.283 243 Y CB -0.515 37.893 38.460 -0.087 0.000 1.042 243 Y HN 0.344 nan 8.280 nan 0.000 0.547 244 A N -0.514 122.338 122.820 0.053 0.000 2.308 244 A HA 0.458 4.778 4.320 0.000 0.000 0.217 244 A C 2.202 179.801 177.584 0.024 0.000 1.216 244 A CA 0.645 52.701 52.037 0.031 0.000 0.864 244 A CB -0.669 18.335 19.000 0.006 0.000 0.902 244 A HN 0.263 nan 8.150 nan 0.000 0.499 245 A N 1.577 124.404 122.820 0.012 0.000 1.948 245 A HA -0.073 4.247 4.320 0.000 0.000 0.220 245 A C 0.157 177.752 177.584 0.019 0.000 1.177 245 A CA 1.930 53.970 52.037 0.005 0.000 0.636 245 A CB -1.546 17.444 19.000 -0.016 0.000 0.815 245 A HN 0.435 nan 8.150 nan 0.000 0.449 246 P HA -0.155 nan 4.420 nan 0.000 0.217 246 P C 0.503 177.820 177.300 0.030 0.000 1.148 246 P CA 1.471 64.588 63.100 0.029 0.000 0.828 246 P CB -0.089 31.631 31.700 0.034 0.000 0.783 247 K N -1.110 119.311 120.400 0.034 0.000 2.446 247 K HA 0.145 4.465 4.320 0.000 0.000 0.203 247 K C 0.722 177.347 176.600 0.042 0.000 1.027 247 K CA -0.101 56.209 56.287 0.039 0.000 1.166 247 K CB 0.400 32.927 32.500 0.045 0.000 0.869 247 K HN 0.032 nan 8.250 nan 0.000 0.504 248 R N 1.464 121.986 120.500 0.037 0.000 2.574 248 R HA 0.296 4.636 4.340 0.000 0.000 0.288 248 R C -1.555 174.764 176.300 0.031 0.000 1.004 248 R CA -0.624 55.501 56.100 0.042 0.000 0.895 248 R CB 0.990 31.315 30.300 0.042 0.000 1.191 248 R HN -0.042 nan 8.270 nan 0.000 0.444 249 K N 2.054 122.473 120.400 0.031 0.000 0.952 249 K HA -0.055 4.265 4.320 0.000 0.000 1.053 249 K C -1.490 175.131 176.600 0.034 0.000 0.527 249 K CA 0.391 56.700 56.287 0.037 0.000 0.760 249 K CB -0.924 31.607 32.500 0.051 0.000 3.517 249 K HN 0.756 nan 8.250 nan 0.000 0.113 250 S N 0.658 116.371 115.700 0.022 0.000 2.563 250 S HA 0.528 4.998 4.470 0.000 0.000 0.294 250 S C 0.827 175.432 174.600 0.008 0.000 1.279 250 S CA 0.112 58.321 58.200 0.014 0.000 1.069 250 S CB 0.916 64.121 63.200 0.008 0.000 0.828 250 S HN 1.267 nan 8.310 nan 0.000 0.497 251 V N 0.000 119.915 119.914 0.002 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