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 1k6n_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 0.000 176.317 176.300 0.028 0.000 2.045 11 D CA 0.000 54.009 54.000 0.015 0.000 0.868 11 D CB 0.000 40.808 40.800 0.014 0.000 0.688 12 L N 1.187 122.427 121.223 0.028 0.000 1.971 12 L HA 0.002 4.342 4.340 0.000 0.000 0.215 12 L C 2.783 179.682 176.870 0.048 0.000 1.072 12 L CA 3.187 58.049 54.840 0.036 0.000 0.758 12 L CB -1.553 40.521 42.059 0.025 0.000 0.889 12 L HN 0.744 nan 8.230 nan 0.000 0.433 13 A N -1.700 121.144 122.820 0.041 0.000 1.903 13 A HA -0.297 4.023 4.320 0.000 0.000 0.219 13 A C 2.460 180.091 177.584 0.078 0.000 1.191 13 A CA 2.511 54.577 52.037 0.049 0.000 0.638 13 A CB -1.095 17.927 19.000 0.037 0.000 0.823 13 A HN 0.511 nan 8.150 nan 0.000 0.451 14 S N -0.892 114.851 115.700 0.072 0.000 2.399 14 S HA -0.121 4.349 4.470 0.000 0.000 0.231 14 S C 1.822 176.506 174.600 0.141 0.000 1.022 14 S CA 1.362 59.616 58.200 0.089 0.000 0.983 14 S CB -0.406 62.818 63.200 0.039 0.000 0.803 14 S HN 0.484 nan 8.310 nan 0.000 0.480 15 L N 1.943 123.240 121.223 0.123 0.000 1.988 15 L HA 0.003 4.343 4.340 0.000 0.000 0.207 15 L C 2.423 179.421 176.870 0.213 0.000 1.071 15 L CA 2.018 56.962 54.840 0.173 0.000 0.744 15 L CB -1.197 40.930 42.059 0.114 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.433 16 A N -0.430 122.478 122.820 0.147 0.000 1.873 16 A HA -0.285 4.035 4.320 0.000 0.000 0.218 16 A C 2.309 180.010 177.584 0.194 0.000 1.193 16 A CA 2.384 54.501 52.037 0.133 0.000 0.629 16 A CB -1.136 17.910 19.000 0.077 0.000 0.826 16 A HN 0.528 nan 8.150 nan 0.000 0.447 17 I N -1.894 118.805 120.570 0.215 0.000 2.394 17 I HA -0.180 3.990 4.170 0.000 0.000 0.251 17 I C 2.182 178.577 176.117 0.463 0.000 1.136 17 I CA 1.567 63.042 61.300 0.292 0.000 1.425 17 I CB -0.473 37.688 38.000 0.269 0.000 1.079 17 I HN 0.500 nan 8.210 nan 0.000 0.425 18 Y N 0.617 121.080 120.300 0.271 0.000 2.200 18 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 18 Y C 2.516 178.565 175.900 0.248 0.000 1.137 18 Y CA 1.759 60.019 58.100 0.267 0.000 1.163 18 Y CB -0.707 37.847 38.460 0.157 0.000 0.988 18 Y HN 0.171 nan 8.280 nan 0.000 0.518 19 S N 0.443 116.220 115.700 0.129 0.000 2.359 19 S HA -0.220 4.250 4.470 0.000 0.000 0.224 19 S C 1.791 176.416 174.600 0.042 0.000 1.035 19 S CA 1.647 59.851 58.200 0.006 0.000 1.018 19 S CB -0.929 62.321 63.200 0.083 0.000 0.876 19 S HN 0.609 nan 8.310 nan 0.000 0.448 20 F N 0.700 120.663 119.950 0.020 0.000 2.113 20 F HA -0.042 4.485 4.527 0.000 0.000 0.297 20 F C 1.764 177.543 175.800 -0.035 0.000 1.103 20 F CA 1.092 59.080 58.000 -0.021 0.000 1.248 20 F CB -0.448 38.469 39.000 -0.140 0.000 0.999 20 F HN 0.192 nan 8.300 nan 0.000 0.475 21 W N 0.599 121.984 121.300 0.141 0.000 2.424 21 W HA -0.164 4.496 4.660 0.000 0.000 0.264 21 W C 2.124 178.580 176.519 -0.106 0.000 1.229 21 W CA 0.962 58.333 57.345 0.043 0.000 1.208 21 W CB -0.298 29.225 29.460 0.105 0.000 1.127 21 W HN 0.084 nan 8.180 nan 0.000 0.588 22 I N -1.750 118.831 120.570 0.019 0.000 2.429 22 I HA -0.220 3.950 4.170 0.000 0.000 0.247 22 I C 2.264 178.315 176.117 -0.110 0.000 1.099 22 I CA 0.600 61.858 61.300 -0.070 0.000 1.422 22 I CB -0.784 37.116 38.000 -0.168 0.000 1.112 22 I HN -0.125 nan 8.210 nan 0.000 0.430 23 F N 2.002 121.785 119.950 -0.279 0.000 2.063 23 F HA -0.326 4.201 4.527 0.000 0.000 0.298 23 F C 2.242 177.843 175.800 -0.331 0.000 1.109 23 F CA 1.842 59.648 58.000 -0.325 0.000 1.212 23 F CB -0.584 38.141 39.000 -0.460 0.000 0.973 23 F HN -0.037 nan 8.300 nan 0.000 0.480 24 L N 0.753 121.572 121.223 -0.673 0.000 2.079 24 L HA -0.089 4.251 4.340 0.000 0.000 0.210 24 L C 2.429 179.115 176.870 -0.306 0.000 1.081 24 L CA 2.072 56.554 54.840 -0.597 0.000 0.752 24 L CB -1.585 40.176 42.059 -0.496 0.000 0.896 24 L HN 0.264 nan 8.230 nan 0.000 0.433 25 A N -0.999 121.726 122.820 -0.159 0.000 1.930 25 A HA 0.006 4.326 4.320 0.000 0.000 0.217 25 A C 2.305 179.872 177.584 -0.028 0.000 1.175 25 A CA 1.335 53.357 52.037 -0.026 0.000 0.627 25 A CB -1.305 17.708 19.000 0.022 0.000 0.815 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 G N -0.401 108.324 108.800 -0.125 0.000 2.464 26 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 26 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 26 G C 1.461 176.354 174.900 -0.013 0.000 1.138 26 G CA 0.968 46.036 45.100 -0.053 0.000 0.793 26 G HN 0.501 nan 8.290 nan 0.000 0.539 27 L N 0.782 121.845 121.223 -0.266 0.000 1.994 27 L HA 0.057 4.397 4.340 0.000 0.000 0.208 27 L C 2.592 179.465 176.870 0.003 0.000 1.071 27 L CA 1.550 56.253 54.840 -0.229 0.000 0.745 27 L CB -0.416 41.288 42.059 -0.592 0.000 0.892 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 I N -1.235 119.323 120.570 -0.019 0.000 2.335 28 I HA -0.338 3.832 4.170 0.000 0.000 0.251 28 I C 2.395 178.536 176.117 0.040 0.000 1.129 28 I CA 1.758 63.068 61.300 0.018 0.000 1.402 28 I CB -0.470 37.565 38.000 0.057 0.000 1.069 28 I HN 0.436 nan 8.210 nan 0.000 0.424 29 Y N 0.653 120.984 120.300 0.052 0.000 2.200 29 Y HA -0.344 4.206 4.550 0.000 0.000 0.290 29 Y C 2.574 178.504 175.900 0.050 0.000 1.137 29 Y CA 1.664 59.860 58.100 0.161 0.000 1.163 29 Y CB -0.565 38.009 38.460 0.189 0.000 0.988 29 Y HN 0.215 nan 8.280 nan 0.000 0.518 30 Y N 0.494 120.785 120.300 -0.014 0.000 2.049 30 Y HA -0.295 4.255 4.550 0.000 0.000 0.277 30 Y C 2.150 177.936 175.900 -0.190 0.000 1.143 30 Y CA 2.122 60.164 58.100 -0.096 0.000 1.115 30 Y CB -0.952 37.486 38.460 -0.036 0.000 0.975 30 Y HN 0.162 nan 8.280 nan 0.000 0.487 31 L N 0.103 121.123 121.223 -0.339 0.000 2.034 31 L HA -0.333 4.007 4.340 0.000 0.000 0.217 31 L C 2.662 179.238 176.870 -0.491 0.000 1.077 31 L CA 2.061 56.640 54.840 -0.435 0.000 0.769 31 L CB -0.805 41.154 42.059 -0.166 0.000 0.890 31 L HN 0.331 nan 8.230 nan 0.000 0.435 32 Q N 0.103 119.601 119.800 -0.503 0.000 2.050 32 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 32 Q C 2.220 177.804 176.000 -0.693 0.000 0.980 32 Q CA 2.697 58.097 55.803 -0.671 0.000 0.840 32 Q CB -0.559 27.512 28.738 -1.112 0.000 0.898 32 Q HN 0.612 nan 8.270 nan 0.000 0.424 33 T N -1.641 112.495 114.554 -0.697 0.000 2.881 33 T HA -0.091 4.259 4.350 0.000 0.000 0.270 33 T C 1.405 175.842 174.700 -0.438 0.000 1.068 33 T CA 1.226 63.000 62.100 -0.542 0.000 1.131 33 T CB -0.218 68.365 68.868 -0.475 0.000 0.871 33 T HN 0.217 nan 8.240 nan 0.000 0.479 34 E N 1.587 121.493 120.200 -0.491 0.000 2.208 34 E HA 0.020 4.370 4.350 0.000 0.000 0.193 34 E C 1.646 178.072 176.600 -0.289 0.000 0.988 34 E CA 0.466 56.629 56.400 -0.394 0.000 0.828 34 E CB -0.284 29.096 29.700 -0.532 0.000 0.763 34 E HN 0.632 nan 8.360 nan 0.000 0.478 35 N N 0.056 118.561 118.700 -0.324 0.000 2.383 35 N HA 0.086 4.827 4.740 0.000 0.000 0.192 35 N C 0.794 176.154 175.510 -0.250 0.000 1.141 35 N CA 0.131 53.040 53.050 -0.235 0.000 0.851 35 N CB 0.252 38.604 38.487 -0.225 0.000 0.976 35 N HN 0.166 nan 8.380 nan 0.000 0.465 36 M N -0.326 119.060 119.600 -0.357 0.000 2.549 36 M HA 0.179 4.659 4.480 0.000 0.000 0.273 36 M C 1.273 177.438 176.300 -0.225 0.000 1.213 36 M CA 0.007 54.990 55.300 -0.529 0.000 0.976 36 M CB 0.427 32.571 32.600 -0.760 0.000 1.457 36 M HN -0.077 nan 8.290 nan 0.000 0.485 37 R N 0.293 120.729 120.500 -0.107 0.000 2.240 37 R HA 0.082 4.422 4.340 0.000 0.000 0.203 37 R C 0.117 176.447 176.300 0.050 0.000 1.011 37 R CA 0.727 56.814 56.100 -0.022 0.000 1.007 37 R CB 0.468 30.764 30.300 -0.007 0.000 0.911 37 R HN 0.326 nan 8.270 nan 0.000 0.468 38 E N -1.136 119.116 120.200 0.087 0.000 2.336 38 E HA 0.249 4.599 4.350 0.000 0.000 0.267 38 E C 0.201 176.906 176.600 0.174 0.000 0.906 38 E CA -0.259 56.202 56.400 0.103 0.000 0.781 38 E CB 1.820 31.557 29.700 0.061 0.000 1.261 38 E HN 0.164 nan 8.360 nan 0.000 0.436 39 G N 0.993 109.842 108.800 0.082 0.000 2.205 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.269 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.269 39 G C -0.256 174.582 174.900 -0.104 0.000 0.977 39 G CA 0.935 46.027 45.100 -0.013 0.000 0.652 39 G HN 0.385 nan 8.290 nan 0.000 0.539 40 Y N 1.110 121.397 120.300 -0.022 0.000 2.496 40 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 40 Y C -1.359 174.534 175.900 -0.012 0.000 1.140 40 Y CA -1.975 56.114 58.100 -0.018 0.000 1.166 40 Y CB 1.626 40.073 38.460 -0.022 0.000 1.249 40 Y HN 0.010 nan 8.280 nan 0.000 0.479 41 P HA 0.190 nan 4.420 nan 0.000 0.276 41 P C -0.710 176.548 177.300 -0.070 0.000 1.261 41 P CA -0.340 62.842 63.100 0.136 0.000 0.800 41 P CB 1.068 32.834 31.700 0.110 0.000 1.066 42 L N 0.307 121.450 121.223 -0.133 0.000 2.492 42 L HA 0.126 4.466 4.340 0.000 0.000 0.280 42 L C 1.126 177.944 176.870 -0.087 0.000 1.240 42 L CA 0.616 55.348 54.840 -0.179 0.000 0.831 42 L CB -0.376 41.601 42.059 -0.136 0.000 1.100 42 L HN 0.434 nan 8.230 nan 0.000 0.505 43 E N 0.264 120.410 120.200 -0.091 0.000 2.416 43 E HA 0.361 4.711 4.350 0.000 0.000 0.273 43 E C -1.223 175.351 176.600 -0.044 0.000 0.935 43 E CA -1.002 55.364 56.400 -0.058 0.000 0.784 43 E CB 1.629 31.290 29.700 -0.066 0.000 1.301 43 E HN 0.466 nan 8.360 nan 0.000 0.454 44 N N 0.931 119.615 118.700 -0.027 0.000 2.463 44 N HA 0.067 4.807 4.740 0.000 0.000 0.270 44 N C 0.421 175.921 175.510 -0.016 0.000 1.205 44 N CA -0.024 53.020 53.050 -0.010 0.000 0.974 44 N CB 0.675 39.163 38.487 0.002 0.000 1.197 44 N HN 0.507 nan 8.380 nan 0.000 0.504 45 E N -0.146 120.059 120.200 0.007 0.000 2.331 45 E HA -0.192 4.158 4.350 0.000 0.000 0.199 45 E C 0.079 176.667 176.600 -0.021 0.000 1.008 45 E CA 0.989 57.389 56.400 -0.000 0.000 0.843 45 E CB 0.015 29.782 29.700 0.112 0.000 0.761 45 E HN 0.537 nan 8.360 nan 0.000 0.507 46 D N -1.280 119.117 120.400 -0.005 0.000 2.360 46 D HA 0.053 4.693 4.640 0.000 0.000 0.210 46 D C 1.333 177.617 176.300 -0.025 0.000 1.047 46 D CA 0.681 54.675 54.000 -0.010 0.000 0.854 46 D CB 0.413 41.215 40.800 0.004 0.000 0.936 46 D HN 0.161 nan 8.370 nan 0.000 0.514 47 G N 0.249 109.030 108.800 -0.033 0.000 2.194 47 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 47 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 47 G C 0.506 175.390 174.900 -0.026 0.000 0.987 47 G CA 0.264 45.341 45.100 -0.038 0.000 0.635 47 G HN 0.749 nan 8.290 nan 0.000 0.520 48 T N 0.710 115.253 114.554 -0.017 0.000 2.919 48 T HA 0.540 4.890 4.350 0.000 0.000 0.302 48 T C -2.179 172.514 174.700 -0.011 0.000 1.031 48 T CA -1.069 61.025 62.100 -0.010 0.000 1.127 48 T CB 1.585 70.450 68.868 -0.004 0.000 0.952 48 T HN 0.143 nan 8.240 nan 0.000 0.540 49 P HA 0.270 nan 4.420 nan 0.000 0.263 49 P C -0.067 177.232 177.300 -0.000 0.000 1.195 49 P CA -0.226 62.872 63.100 -0.004 0.000 0.762 49 P CB -0.094 31.609 31.700 0.005 0.000 0.799 50 A N 3.810 126.628 122.820 -0.004 0.000 2.425 50 A HA 0.390 4.710 4.320 0.000 0.000 0.242 50 A C 1.620 179.212 177.584 0.013 0.000 1.077 50 A CA 0.385 52.423 52.037 0.001 0.000 0.781 50 A CB -0.097 18.899 19.000 -0.007 0.000 1.020 50 A HN 0.561 nan 8.150 nan 0.000 0.494 51 A N 1.644 124.473 122.820 0.015 0.000 1.930 51 A HA 0.050 4.370 4.320 0.000 0.000 0.215 51 A C 0.710 178.309 177.584 0.025 0.000 1.176 51 A CA 1.190 53.239 52.037 0.018 0.000 0.632 51 A CB -0.451 18.558 19.000 0.015 0.000 0.819 51 A HN 0.872 nan 8.150 nan 0.000 0.445 52 N N 0.597 119.314 118.700 0.028 0.000 2.558 52 N HA 0.335 5.075 4.740 0.000 0.000 0.242 52 N C -0.289 175.255 175.510 0.056 0.000 0.979 52 N CA -0.350 52.723 53.050 0.037 0.000 0.931 52 N CB 1.325 39.830 38.487 0.031 0.000 1.122 52 N HN 0.150 nan 8.380 nan 0.000 0.508 53 Q N 1.492 121.336 119.800 0.074 0.000 2.280 53 Q HA 0.204 4.544 4.340 0.000 0.000 0.201 53 Q C 0.743 176.838 176.000 0.158 0.000 0.890 53 Q CA -0.177 55.699 55.803 0.122 0.000 0.947 53 Q CB 0.604 29.419 28.738 0.128 0.000 1.081 53 Q HN 0.864 nan 8.270 nan 0.000 0.502 54 G N 2.131 111.000 108.800 0.116 0.000 2.757 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.638 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.638 54 G C -2.091 172.845 174.900 0.061 0.000 1.344 54 G CA -0.464 44.710 45.100 0.124 0.000 0.855 54 G HN 0.082 nan 8.290 nan 0.000 0.537 55 P HA 0.146 nan 4.420 nan 0.000 0.223 55 P C 0.635 177.798 177.300 -0.228 0.000 1.151 55 P CA 0.849 63.817 63.100 -0.220 0.000 0.787 55 P CB 0.041 31.449 31.700 -0.488 0.000 0.788 56 F N 2.017 121.984 119.950 0.028 0.000 2.427 56 F HA 0.294 4.821 4.527 0.000 0.000 0.352 56 F C -1.518 174.255 175.800 -0.044 0.000 1.100 56 F CA -2.512 55.471 58.000 -0.028 0.000 1.191 56 F CB -0.438 38.455 39.000 -0.179 0.000 1.128 56 F HN -0.121 nan 8.300 nan 0.000 0.533 57 P HA 0.180 nan 4.420 nan 0.000 0.274 57 P C -0.370 176.936 177.300 0.011 0.000 1.246 57 P CA -0.524 62.621 63.100 0.076 0.000 0.795 57 P CB 0.822 32.580 31.700 0.097 0.000 1.006 58 L N 2.392 123.615 121.223 0.001 0.000 2.456 58 L HA 0.184 4.524 4.340 0.000 0.000 0.272 58 L C -1.681 175.161 176.870 -0.046 0.000 1.189 58 L CA -1.502 53.312 54.840 -0.043 0.000 0.846 58 L CB -0.108 41.949 42.059 -0.004 0.000 1.111 58 L HN 0.302 nan 8.230 nan 0.000 0.475 59 P HA 0.120 nan 4.420 nan 0.000 0.274 59 P C -1.128 176.153 177.300 -0.031 0.000 1.237 59 P CA -0.514 62.548 63.100 -0.064 0.000 0.793 59 P CB 0.456 32.093 31.700 -0.105 0.000 0.977 60 K N 2.168 122.560 120.400 -0.013 0.000 2.412 60 K HA 0.190 4.510 4.320 0.000 0.000 0.281 60 K C -1.910 174.674 176.600 -0.027 0.000 1.027 60 K CA -1.166 55.114 56.287 -0.010 0.000 0.989 60 K CB -0.618 31.882 32.500 0.000 0.000 0.935 60 K HN 0.411 nan 8.250 nan 0.000 0.475 61 P HA -0.039 nan 4.420 nan 0.000 0.269 61 P C -1.093 176.163 177.300 -0.074 0.000 1.215 61 P CA -0.026 63.049 63.100 -0.042 0.000 0.780 61 P CB 0.440 32.124 31.700 -0.027 0.000 0.898 62 K N -0.248 120.081 120.400 -0.119 0.000 2.371 62 K HA 0.655 4.975 4.320 0.000 0.000 0.251 62 K C -1.244 175.181 176.600 -0.290 0.000 0.934 62 K CA -0.656 55.496 56.287 -0.224 0.000 0.798 62 K CB 1.376 33.691 32.500 -0.309 0.000 1.204 62 K HN 0.191 nan 8.250 nan 0.000 0.427 63 T N 3.185 117.557 114.554 -0.304 0.000 2.792 63 T HA 0.424 4.774 4.350 0.000 0.000 0.280 63 T C -1.109 173.414 174.700 -0.295 0.000 0.990 63 T CA -0.471 61.498 62.100 -0.218 0.000 0.960 63 T CB 0.115 68.925 68.868 -0.096 0.000 0.939 63 T HN 0.352 nan 8.240 nan 0.000 0.439 64 F N 2.615 122.560 119.950 -0.008 0.000 2.408 64 F HA 0.502 5.029 4.527 0.000 0.000 0.344 64 F C 0.584 176.375 175.800 -0.016 0.000 1.112 64 F CA -1.278 56.715 58.000 -0.013 0.000 1.096 64 F CB 0.731 39.722 39.000 -0.015 0.000 1.129 64 F HN 0.383 nan 8.300 nan 0.000 0.486 65 I N 5.447 126.115 120.570 0.163 0.000 2.291 65 I HA 0.183 4.353 4.170 0.000 0.000 0.290 65 I C -0.461 175.691 176.117 0.058 0.000 1.050 65 I CA -0.324 61.024 61.300 0.080 0.000 1.245 65 I CB 0.310 38.336 38.000 0.042 0.000 1.405 65 I HN 0.325 nan 8.210 nan 0.000 0.478 66 L N 8.430 129.674 121.223 0.035 0.000 2.367 66 L HA 0.326 4.666 4.340 0.000 0.000 0.275 66 L C -1.926 174.899 176.870 -0.074 0.000 1.129 66 L CA -1.811 53.015 54.840 -0.023 0.000 0.839 66 L CB -0.207 41.845 42.059 -0.013 0.000 1.133 66 L HN 0.302 nan 8.230 nan 0.000 0.453 67 P HA 0.022 nan 4.420 nan 0.000 0.271 67 P C -0.425 176.712 177.300 -0.271 0.000 1.244 67 P CA -0.086 62.815 63.100 -0.331 0.000 0.793 67 P CB 0.195 31.488 31.700 -0.679 0.000 0.984 68 H N -0.685 118.382 119.070 -0.004 0.000 2.741 68 H HA -0.165 4.391 4.556 0.000 0.000 0.305 68 H C 1.120 176.452 175.328 0.008 0.000 1.169 68 H CA 1.069 57.115 56.048 -0.002 0.000 1.144 68 H CB -2.459 27.300 29.762 -0.006 0.000 1.397 68 H HN 0.925 nan 8.280 nan 0.000 0.409 69 G N 0.287 109.133 108.800 0.077 0.000 2.273 69 G HA2 -0.397 3.563 3.960 0.000 0.000 0.280 69 G HA3 -0.397 3.563 3.960 0.000 0.000 0.280 69 G C 1.021 175.949 174.900 0.045 0.000 1.047 69 G CA 0.510 45.641 45.100 0.051 0.000 0.869 69 G HN 0.632 nan 8.290 nan 0.000 0.502 70 R N -0.217 120.305 120.500 0.037 0.000 2.334 70 R HA 0.392 4.732 4.340 0.000 0.000 0.220 70 R C 1.765 178.082 176.300 0.027 0.000 0.917 70 R CA 0.771 56.892 56.100 0.034 0.000 1.073 70 R CB 0.068 30.386 30.300 0.031 0.000 1.056 70 R HN 1.376 nan 8.270 nan 0.000 0.506 71 G N 0.749 109.565 108.800 0.026 0.000 2.481 71 G HA2 -0.298 3.662 3.960 0.000 0.000 0.230 71 G HA3 -0.298 3.662 3.960 0.000 0.000 0.230 71 G C -0.205 174.715 174.900 0.034 0.000 1.210 71 G CA -0.208 44.909 45.100 0.028 0.000 0.936 71 G HN 0.308 nan 8.290 nan 0.000 0.583 72 T N -2.322 112.257 114.554 0.042 0.000 2.901 72 T HA 0.755 5.105 4.350 0.000 0.000 0.293 72 T C -1.052 173.694 174.700 0.077 0.000 1.084 72 T CA 0.022 62.159 62.100 0.061 0.000 1.008 72 T CB 2.166 71.060 68.868 0.043 0.000 1.170 72 T HN 2.054 nan 8.240 nan 0.000 0.509 73 L N 0.924 122.221 121.223 0.123 0.000 2.409 73 L HA 0.746 5.086 4.340 0.000 0.000 0.272 73 L C -0.962 175.996 176.870 0.148 0.000 0.980 73 L CA -0.093 54.834 54.840 0.145 0.000 0.826 73 L CB 2.228 44.403 42.059 0.194 0.000 1.268 73 L HN 0.952 nan 8.230 nan 0.000 0.407 74 T N 5.033 119.640 114.554 0.089 0.000 2.786 74 T HA 0.716 5.066 4.350 0.000 0.000 0.283 74 T C -0.773 173.960 174.700 0.056 0.000 0.992 74 T CA -0.420 61.705 62.100 0.042 0.000 0.954 74 T CB 1.250 70.126 68.868 0.013 0.000 0.934 74 T HN 0.590 nan 8.240 nan 0.000 0.440 75 V N 1.952 121.896 119.914 0.050 0.000 2.789 75 V HA 0.777 4.897 4.120 0.000 0.000 0.311 75 V C -2.754 173.348 176.094 0.013 0.000 1.073 75 V CA -3.109 59.225 62.300 0.057 0.000 0.921 75 V CB 1.834 33.729 31.823 0.120 0.000 1.009 75 V HN 0.536 nan 8.190 nan 0.000 0.426 76 P HA 0.500 nan 4.420 nan 0.000 0.272 76 P C 0.032 177.349 177.300 0.028 0.000 1.230 76 P CA 0.565 63.682 63.100 0.028 0.000 0.788 76 P CB 1.393 33.109 31.700 0.025 0.000 0.949 77 G N 0.548 109.369 108.800 0.036 0.000 2.721 77 G HA2 0.543 4.503 3.960 0.000 0.000 0.296 77 G HA3 0.543 4.503 3.960 0.000 0.000 0.296 77 G C -3.070 171.847 174.900 0.029 0.000 1.383 77 G CA -1.129 43.989 45.100 0.030 0.000 0.788 77 G HN 0.298 nan 8.290 nan 0.000 0.500 78 P HA 0.200 nan 4.420 nan 0.000 0.262 78 P C -0.615 176.695 177.300 0.016 0.000 1.199 78 P CA 0.335 63.445 63.100 0.018 0.000 0.763 78 P CB 0.684 32.393 31.700 0.015 0.000 0.790 79 E N 1.310 121.517 120.200 0.011 0.000 2.216 79 E HA 0.476 4.826 4.350 0.000 0.000 0.279 79 E C -0.361 176.235 176.600 -0.008 0.000 0.997 79 E CA -0.368 56.034 56.400 0.003 0.000 0.817 79 E CB 2.016 31.715 29.700 -0.002 0.000 1.096 79 E HN 0.322 nan 8.360 nan 0.000 0.393 80 S N 1.897 117.590 115.700 -0.012 0.000 2.548 80 S HA 0.114 4.584 4.470 0.000 0.000 0.278 80 S C 0.390 174.973 174.600 -0.029 0.000 1.150 80 S CA -0.558 57.629 58.200 -0.020 0.000 0.907 80 S CB 1.108 64.302 63.200 -0.011 0.000 1.108 80 S HN 0.356 nan 8.310 nan 0.000 0.459 81 E N 1.741 121.911 120.200 -0.050 0.000 2.110 81 E HA -0.065 4.285 4.350 0.000 0.000 0.193 81 E C -0.210 176.349 176.600 -0.068 0.000 0.988 81 E CA 1.102 57.455 56.400 -0.079 0.000 0.804 81 E CB -0.222 29.412 29.700 -0.110 0.000 0.745 81 E HN 0.813 nan 8.360 nan 0.000 0.458 82 D N 0.152 120.527 120.400 -0.041 0.000 2.772 82 D HA -0.199 4.441 4.640 0.000 0.000 0.233 82 D C -0.283 176.012 176.300 -0.009 0.000 1.143 82 D CA 1.278 55.273 54.000 -0.009 0.000 0.700 82 D CB -1.198 39.614 40.800 0.020 0.000 1.076 82 D HN 0.410 nan 8.370 nan 0.000 0.430 83 R N -2.538 117.924 120.500 -0.062 0.000 2.664 83 R HA 0.608 4.948 4.340 0.000 0.000 0.260 83 R C -3.238 172.998 176.300 -0.108 0.000 1.062 83 R CA -1.448 54.602 56.100 -0.084 0.000 0.902 83 R CB 0.607 30.759 30.300 -0.247 0.000 1.258 83 R HN -0.245 nan 8.270 nan 0.000 0.465 84 P HA 0.271 nan 4.420 nan 0.000 0.275 84 P C -0.647 176.590 177.300 -0.105 0.000 1.228 84 P CA -0.460 62.601 63.100 -0.065 0.000 0.786 84 P CB 0.502 32.186 31.700 -0.027 0.000 0.927 85 I N 1.322 121.835 120.570 -0.095 0.000 2.389 85 I HA 0.311 4.481 4.170 0.000 0.000 0.288 85 I C 0.451 176.528 176.117 -0.067 0.000 0.999 85 I CA -1.547 59.689 61.300 -0.107 0.000 1.129 85 I CB 0.795 38.722 38.000 -0.122 0.000 1.288 85 I HN 0.361 nan 8.210 nan 0.000 0.444 86 A N 8.420 131.206 122.820 -0.057 0.000 3.157 86 A HA 0.665 4.985 4.320 0.000 0.000 0.276 86 A C -0.199 177.372 177.584 -0.021 0.000 1.524 86 A CA -0.160 51.858 52.037 -0.032 0.000 1.236 86 A CB -0.373 18.611 19.000 -0.027 0.000 1.173 86 A HN 0.651 nan 8.150 nan 0.000 0.595 87 L N 0.650 121.866 121.223 -0.012 0.000 2.401 87 L HA 0.818 5.158 4.340 0.000 0.000 0.266 87 L C 0.001 176.906 176.870 0.059 0.000 0.991 87 L CA -0.643 54.213 54.840 0.027 0.000 0.818 87 L CB 2.334 44.403 42.059 0.015 0.000 1.321 87 L HN 0.442 nan 8.230 nan 0.000 0.413 88 A N 2.304 125.180 122.820 0.093 0.000 2.414 88 A HA 0.676 4.996 4.320 0.000 0.000 0.306 88 A C -0.688 176.968 177.584 0.120 0.000 1.054 88 A CA -0.668 51.426 52.037 0.095 0.000 0.724 88 A CB 1.598 20.623 19.000 0.041 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.321 120.894 120.500 0.121 0.000 2.698 89 R HA 0.213 4.553 4.340 0.000 0.000 0.266 89 R C 1.127 177.381 176.300 -0.077 0.000 1.026 89 R CA 1.168 57.258 56.100 -0.017 0.000 1.102 89 R CB 0.419 30.728 30.300 0.014 0.000 0.978 89 R HN 0.874 nan 8.270 nan 0.000 0.436 90 T N -0.916 113.549 114.554 -0.149 0.000 3.044 90 T HA 0.431 4.781 4.350 0.000 0.000 0.260 90 T C 0.179 174.772 174.700 -0.177 0.000 1.019 90 T CA 0.088 62.120 62.100 -0.114 0.000 0.921 90 T CB 0.692 69.516 68.868 -0.074 0.000 1.053 90 T HN 0.530 nan 8.240 nan 0.000 0.533 91 A N 0.801 123.488 122.820 -0.221 0.000 2.552 91 A HA 0.750 5.070 4.320 0.000 0.000 0.288 91 A C 0.642 178.109 177.584 -0.196 0.000 1.193 91 A CA -0.149 51.691 52.037 -0.328 0.000 0.713 91 A CB 0.985 19.545 19.000 -0.734 0.000 1.305 91 A HN 0.665 nan 8.150 nan 0.000 0.424 92 V N -1.751 118.051 119.914 -0.187 0.000 3.621 92 V HA 0.353 4.473 4.120 0.000 0.000 0.285 92 V C 0.385 176.450 176.094 -0.048 0.000 1.346 92 V CA 0.973 63.217 62.300 -0.093 0.000 1.104 92 V CB -0.807 30.965 31.823 -0.085 0.000 0.913 92 V HN 1.070 nan 8.190 nan 0.000 0.432 93 S N -0.509 115.165 115.700 -0.043 0.000 2.634 93 S HA 0.623 5.093 4.470 0.000 0.000 0.296 93 S C -0.588 174.100 174.600 0.147 0.000 1.104 93 S CA -0.795 57.436 58.200 0.051 0.000 0.920 93 S CB 1.641 64.885 63.200 0.074 0.000 1.111 93 S HN 0.438 nan 8.310 nan 0.000 0.493 94 E N -0.000 120.284 120.200 0.139 0.000 2.415 94 E HA 0.420 4.770 4.350 0.000 0.000 0.262 94 E C 0.944 177.653 176.600 0.181 0.000 1.038 94 E CA 0.574 57.061 56.400 0.144 0.000 0.921 94 E CB 0.202 29.954 29.700 0.085 0.000 0.950 94 E HN 1.144 nan 8.360 nan 0.000 0.438 95 G N 1.693 110.565 108.800 0.121 0.000 2.163 95 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 95 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 95 G C -0.368 174.385 174.900 -0.246 0.000 0.991 95 G CA -0.594 44.472 45.100 -0.056 0.000 0.653 95 G HN 0.349 nan 8.290 nan 0.000 0.518 96 F N 1.249 121.161 119.950 -0.063 0.000 2.523 96 F HA 0.668 5.195 4.527 0.000 0.000 0.329 96 F C -1.540 174.151 175.800 -0.181 0.000 1.061 96 F CA -2.372 55.565 58.000 -0.106 0.000 0.967 96 F CB 1.322 40.247 39.000 -0.125 0.000 1.218 96 F HN -0.161 nan 8.300 nan 0.000 0.480 97 P HA 0.045 nan 4.420 nan 0.000 0.270 97 P C -1.134 176.060 177.300 -0.176 0.000 1.227 97 P CA 0.128 63.240 63.100 0.020 0.000 0.788 97 P CB 0.382 32.117 31.700 0.059 0.000 0.926 98 H N -0.428 118.675 119.070 0.056 0.000 2.539 98 H HA 0.501 5.057 4.556 -0.000 0.000 0.332 98 H C -0.238 175.110 175.328 0.033 0.000 1.031 98 H CA -0.757 55.314 56.048 0.037 0.000 1.206 98 H CB 1.675 31.448 29.762 0.020 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.591 128.471 122.820 0.100 0.000 2.331 99 A HA 0.370 4.690 4.320 0.000 0.000 0.283 99 A C -2.296 175.321 177.584 0.055 0.000 1.142 99 A CA -1.544 50.535 52.037 0.069 0.000 0.812 99 A CB 0.083 19.105 19.000 0.038 0.000 1.074 99 A HN 0.384 nan 8.150 nan 0.000 0.497 100 P HA 0.073 nan 4.420 nan 0.000 0.266 100 P C 0.841 178.135 177.300 -0.010 0.000 1.195 100 P CA 0.318 63.413 63.100 -0.007 0.000 0.768 100 P CB 0.539 32.203 31.700 -0.061 0.000 0.838 101 T N -0.712 113.834 114.554 -0.013 0.000 3.086 101 T HA 0.355 4.705 4.350 0.000 0.000 0.250 101 T C 0.937 175.626 174.700 -0.018 0.000 1.074 101 T CA 0.571 62.665 62.100 -0.010 0.000 0.988 101 T CB -0.156 68.710 68.868 -0.004 0.000 0.988 101 T HN 0.457 nan 8.240 nan 0.000 0.530 102 G N 0.350 109.130 108.800 -0.033 0.000 3.354 102 G HA2 0.416 4.376 3.960 0.000 0.000 0.174 102 G HA3 0.416 4.376 3.960 0.000 0.000 0.174 102 G C -1.650 173.213 174.900 -0.062 0.000 1.140 102 G CA -0.330 44.749 45.100 -0.035 0.000 0.897 102 G HN 0.233 nan 8.290 nan 0.000 0.685 103 D N 1.066 121.427 120.400 -0.066 0.000 2.373 103 D HA 0.419 5.059 4.640 0.000 0.000 0.227 103 D C -1.411 174.789 176.300 -0.166 0.000 1.091 103 D CA -2.073 51.863 54.000 -0.106 0.000 0.840 103 D CB 2.229 42.998 40.800 -0.051 0.000 1.060 103 D HN -0.121 nan 8.370 nan 0.000 0.502 104 P HA -0.130 nan 4.420 nan 0.000 0.218 104 P C 1.815 178.948 177.300 -0.278 0.000 1.149 104 P CA 0.947 63.802 63.100 -0.408 0.000 0.817 104 P CB 0.259 31.380 31.700 -0.965 0.000 0.785 105 M N 0.084 119.500 119.600 -0.305 0.000 2.066 105 M HA -0.141 4.339 4.480 0.000 0.000 0.259 105 M C 2.016 178.375 176.300 0.098 0.000 1.074 105 M CA 1.936 57.168 55.300 -0.113 0.000 1.114 105 M CB -1.558 30.950 32.600 -0.154 0.000 1.306 105 M HN -0.020 nan 8.290 nan 0.000 0.411 106 K N -0.006 120.444 120.400 0.083 0.000 2.152 106 K HA -0.178 4.142 4.320 0.000 0.000 0.206 106 K C 1.448 178.126 176.600 0.130 0.000 1.048 106 K CA 1.308 57.672 56.287 0.128 0.000 0.933 106 K CB -0.170 32.371 32.500 0.069 0.000 0.721 106 K HN 0.317 nan 8.250 nan 0.000 0.447 107 D N -0.837 119.610 120.400 0.077 0.000 2.305 107 D HA 0.016 4.656 4.640 0.000 0.000 0.206 107 D C 0.781 177.150 176.300 0.114 0.000 0.974 107 D CA 0.865 54.911 54.000 0.076 0.000 0.871 107 D CB 0.387 41.187 40.800 -0.000 0.000 0.947 107 D HN 0.340 nan 8.370 nan 0.000 0.516 108 G N 0.933 109.815 108.800 0.138 0.000 2.291 108 G HA2 -0.170 3.790 3.960 0.000 0.000 0.271 108 G HA3 -0.170 3.790 3.960 0.000 0.000 0.271 108 G C 0.320 175.190 174.900 -0.050 0.000 1.099 108 G CA 0.451 45.650 45.100 0.164 0.000 0.919 108 G HN 0.384 nan 8.290 nan 0.000 0.496 109 V N -2.809 117.089 119.914 -0.027 0.000 3.103 109 V HA 1.039 5.159 4.120 0.000 0.000 0.318 109 V C 1.414 177.542 176.094 0.056 0.000 1.114 109 V CA 0.130 62.409 62.300 -0.036 0.000 1.020 109 V CB 1.337 33.133 31.823 -0.045 0.000 1.085 109 V HN 2.333 nan 8.190 nan 0.000 0.446 110 G N 1.487 110.329 108.800 0.070 0.000 2.512 110 G HA2 -0.151 3.809 3.960 0.000 0.000 0.240 110 G HA3 -0.151 3.809 3.960 0.000 0.000 0.240 110 G C -1.442 173.524 174.900 0.110 0.000 1.246 110 G CA 0.075 45.265 45.100 0.150 0.000 0.919 110 G HN 0.951 nan 8.290 nan 0.000 0.577 111 P HA 0.220 nan 4.420 nan 0.000 0.239 111 P C 0.963 178.316 177.300 0.089 0.000 1.184 111 P CA 1.820 64.943 63.100 0.038 0.000 0.760 111 P CB -0.063 31.590 31.700 -0.077 0.000 0.884 112 A N -0.861 122.062 122.820 0.172 0.000 2.387 112 A HA 0.256 4.576 4.320 0.000 0.000 0.234 112 A C 1.026 178.710 177.584 0.168 0.000 1.253 112 A CA -0.070 52.062 52.037 0.158 0.000 0.894 112 A CB -0.348 18.746 19.000 0.157 0.000 0.963 112 A HN 0.074 nan 8.150 nan 0.000 0.508 113 S N 1.625 117.383 115.700 0.098 0.000 2.563 113 S HA 0.290 4.760 4.470 0.000 0.000 0.284 113 S C -0.249 174.425 174.600 0.123 0.000 1.331 113 S CA 0.153 58.362 58.200 0.016 0.000 1.047 113 S CB 0.049 63.224 63.200 -0.040 0.000 0.859 113 S HN 0.635 nan 8.310 nan 0.000 0.514 114 W N 0.563 121.878 121.300 0.024 0.000 3.032 114 W HA 0.691 5.351 4.660 -0.000 0.000 0.335 114 W C -1.822 174.703 176.519 0.010 0.000 1.154 114 W CA -1.086 56.272 57.345 0.021 0.000 1.204 114 W CB 0.213 29.688 29.460 0.026 0.000 1.416 114 W HN 0.222 nan 8.180 nan 0.000 0.521 115 V N 2.553 122.644 119.914 0.296 0.000 2.532 115 V HA 0.460 4.580 4.120 0.000 0.000 0.295 115 V C 0.738 177.053 176.094 0.367 0.000 1.041 115 V CA -0.711 61.691 62.300 0.169 0.000 0.926 115 V CB 1.358 33.235 31.823 0.091 0.000 0.992 115 V HN 0.717 nan 8.190 nan 0.000 0.457 116 A N 5.455 128.430 122.820 0.259 0.000 3.052 116 A HA 0.228 4.548 4.320 0.000 0.000 0.266 116 A C 0.876 178.564 177.584 0.173 0.000 1.855 116 A CA -0.024 52.201 52.037 0.313 0.000 1.473 116 A CB -0.786 18.339 19.000 0.207 0.000 1.038 116 A HN 0.821 nan 8.150 nan 0.000 0.619 117 R N 0.232 120.830 120.500 0.163 0.000 2.783 117 R HA 0.279 4.619 4.340 0.000 0.000 0.276 117 R C 0.242 176.585 176.300 0.072 0.000 1.223 117 R CA -0.483 55.673 56.100 0.094 0.000 1.173 117 R CB 0.420 30.768 30.300 0.081 0.000 1.157 117 R HN 0.587 nan 8.270 nan 0.000 0.600 118 R N 0.638 121.167 120.500 0.048 0.000 2.582 118 R HA -0.017 4.323 4.340 0.000 0.000 0.271 118 R C -0.076 176.237 176.300 0.022 0.000 1.078 118 R CA -0.155 55.966 56.100 0.035 0.000 1.127 118 R CB 0.371 30.689 30.300 0.031 0.000 1.038 118 R HN 0.464 nan 8.270 nan 0.000 0.500 119 D N 2.645 123.054 120.400 0.014 0.000 3.072 119 D HA 0.196 4.836 4.640 0.000 0.000 0.250 119 D C -0.883 175.420 176.300 0.005 0.000 1.304 119 D CA 0.089 54.087 54.000 -0.003 0.000 0.861 119 D CB -0.180 40.614 40.800 -0.010 0.000 1.062 119 D HN 0.238 nan 8.370 nan 0.000 0.481 120 L N 1.090 122.322 121.223 0.015 0.000 2.408 120 L HA 0.475 4.815 4.340 0.000 0.000 0.268 120 L C -2.328 174.562 176.870 0.033 0.000 0.986 120 L CA -2.083 52.772 54.840 0.025 0.000 0.820 120 L CB 2.623 44.702 42.059 0.033 0.000 1.303 120 L HN -0.150 nan 8.230 nan 0.000 0.411 121 P HA 0.067 nan 4.420 nan 0.000 0.274 121 P C -0.777 176.563 177.300 0.067 0.000 1.237 121 P CA -0.351 62.783 63.100 0.056 0.000 0.793 121 P CB 0.653 32.393 31.700 0.065 0.000 0.977 122 E N 1.283 121.528 120.200 0.074 0.000 2.344 122 E HA 0.172 4.522 4.350 0.000 0.000 0.270 122 E C -0.636 176.021 176.600 0.095 0.000 1.021 122 E CA -0.244 56.203 56.400 0.078 0.000 0.887 122 E CB 0.109 29.852 29.700 0.072 0.000 0.997 122 E HN 0.327 nan 8.360 nan 0.000 0.429 123 L N 3.759 125.054 121.223 0.121 0.000 2.334 123 L HA 0.286 4.626 4.340 0.000 0.000 0.275 123 L C 0.360 177.320 176.870 0.150 0.000 1.036 123 L CA -1.137 53.784 54.840 0.135 0.000 0.807 123 L CB 1.184 43.357 42.059 0.189 0.000 1.231 123 L HN 0.668 nan 8.230 nan 0.000 0.438 124 D N 0.946 121.409 120.400 0.106 0.000 2.414 124 D HA 0.055 4.695 4.640 0.000 0.000 0.259 124 D C 1.290 177.658 176.300 0.114 0.000 1.269 124 D CA -0.117 53.946 54.000 0.105 0.000 1.028 124 D CB 0.440 41.313 40.800 0.121 0.000 1.093 124 D HN 0.563 nan 8.370 nan 0.000 0.545 125 G N -1.755 107.057 108.800 0.020 0.000 2.479 125 G HA2 -0.250 3.711 3.960 0.000 0.000 0.220 125 G HA3 -0.250 3.711 3.960 0.000 0.000 0.220 125 G C 1.062 175.791 174.900 -0.284 0.000 1.115 125 G CA 0.915 45.957 45.100 -0.096 0.000 0.757 125 G HN 0.634 nan 8.290 nan 0.000 0.560 126 H N -1.352 117.607 119.070 -0.185 0.000 2.595 126 H HA 0.356 4.912 4.556 0.000 0.000 0.265 126 H C 2.009 176.951 175.328 -0.644 0.000 0.953 126 H CA 0.580 56.398 56.048 -0.383 0.000 1.197 126 H CB 0.766 30.228 29.762 -0.500 0.000 1.438 126 H HN 0.382 nan 8.280 nan 0.000 0.531 127 G N -0.022 108.369 108.800 -0.681 0.000 2.168 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.197 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.197 127 G C -0.380 174.356 174.900 -0.274 0.000 0.997 127 G CA -0.371 44.275 45.100 -0.757 0.000 0.658 127 G HN 0.527 nan 8.290 nan 0.000 0.513 128 H N 0.260 119.280 119.070 -0.084 0.000 2.496 128 H HA 0.531 5.087 4.556 0.000 0.000 0.342 128 H C 0.179 175.502 175.328 -0.008 0.000 1.170 128 H CA -0.976 55.051 56.048 -0.035 0.000 1.274 128 H CB 0.553 30.303 29.762 -0.020 0.000 1.538 128 H HN 0.067 nan 8.280 nan 0.000 0.542 129 N N 1.746 120.526 118.700 0.133 0.000 2.411 129 N HA -0.079 4.661 4.740 0.000 0.000 0.265 129 N C 1.118 176.676 175.510 0.080 0.000 1.266 129 N CA 0.238 53.338 53.050 0.083 0.000 0.889 129 N CB 0.643 39.157 38.487 0.046 0.000 1.069 129 N HN 0.613 nan 8.380 nan 0.000 0.476 130 K N 2.708 123.161 120.400 0.089 0.000 2.063 130 K HA -0.023 4.297 4.320 0.000 0.000 0.208 130 K C 0.096 176.736 176.600 0.068 0.000 1.048 130 K CA 1.057 57.395 56.287 0.085 0.000 0.928 130 K CB 0.162 32.718 32.500 0.092 0.000 0.713 130 K HN 0.534 nan 8.250 nan 0.000 0.442 131 I N 1.277 121.904 120.570 0.096 0.000 2.441 131 I HA 0.266 4.436 4.170 0.000 0.000 0.295 131 I C -0.701 175.461 176.117 0.074 0.000 0.994 131 I CA -0.792 60.589 61.300 0.135 0.000 1.144 131 I CB 1.959 40.121 38.000 0.270 0.000 1.314 131 I HN 0.017 nan 8.210 nan 0.000 0.445 132 K N 6.123 126.489 120.400 -0.056 0.000 2.502 132 K HA 0.476 4.796 4.320 0.000 0.000 0.257 132 K C -2.762 173.457 176.600 -0.635 0.000 0.938 132 K CA -1.737 54.339 56.287 -0.351 0.000 0.819 132 K CB 2.692 34.992 32.500 -0.334 0.000 1.333 132 K HN 0.182 nan 8.250 nan 0.000 0.434 133 P HA 0.045 nan 4.420 nan 0.000 0.271 133 P C 0.222 177.204 177.300 -0.530 0.000 1.216 133 P CA 0.032 62.400 63.100 -1.220 0.000 0.776 133 P CB 0.600 31.549 31.700 -1.251 0.000 0.881 134 M N 3.106 122.527 119.600 -0.299 0.000 2.279 134 M HA -0.193 4.287 4.480 0.000 0.000 0.264 134 M C 1.934 178.163 176.300 -0.118 0.000 1.062 134 M CA 1.748 56.955 55.300 -0.155 0.000 1.099 134 M CB -0.279 32.311 32.600 -0.016 0.000 1.394 134 M HN 0.308 nan 8.290 nan 0.000 0.426 135 K N -0.118 120.202 120.400 -0.134 0.000 2.160 135 K HA -0.142 4.178 4.320 0.000 0.000 0.206 135 K C 1.255 177.788 176.600 -0.111 0.000 1.047 135 K CA 1.744 57.975 56.287 -0.094 0.000 0.930 135 K CB -0.389 32.054 32.500 -0.094 0.000 0.720 135 K HN 0.337 nan 8.250 nan 0.000 0.450 136 A N 0.500 123.212 122.820 -0.181 0.000 2.387 136 A HA 0.451 4.771 4.320 0.000 0.000 0.234 136 A C 0.669 178.150 177.584 -0.173 0.000 1.253 136 A CA 0.049 51.982 52.037 -0.173 0.000 0.894 136 A CB 0.233 19.100 19.000 -0.222 0.000 0.963 136 A HN 0.383 nan 8.150 nan 0.000 0.508 137 A N 0.858 123.575 122.820 -0.171 0.000 2.540 137 A HA 0.644 4.964 4.320 0.000 0.000 0.340 137 A C 0.602 178.202 177.584 0.026 0.000 1.424 137 A CA 0.099 52.026 52.037 -0.184 0.000 0.940 137 A CB -0.573 18.159 19.000 -0.445 0.000 1.149 137 A HN 1.089 nan 8.150 nan 0.000 0.505 138 A N 1.847 124.690 122.820 0.040 0.000 2.526 138 A HA 0.451 4.771 4.320 0.000 0.000 0.267 138 A C 1.515 179.224 177.584 0.209 0.000 1.095 138 A CA 0.874 52.965 52.037 0.090 0.000 0.775 138 A CB -0.857 18.164 19.000 0.035 0.000 1.036 138 A HN 2.532 nan 8.150 nan 0.000 0.510 139 G N 1.301 110.219 108.800 0.197 0.000 2.134 139 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 139 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 139 G C -0.241 174.782 174.900 0.206 0.000 0.993 139 G CA -0.048 45.149 45.100 0.162 0.000 0.669 139 G HN 0.618 nan 8.290 nan 0.000 0.519 140 F N 2.848 122.860 119.950 0.103 0.000 2.420 140 F HA 0.701 5.228 4.527 0.000 0.000 0.342 140 F C 0.818 176.714 175.800 0.159 0.000 1.113 140 F CA -0.629 57.430 58.000 0.098 0.000 1.059 140 F CB 1.197 40.209 39.000 0.020 0.000 1.128 140 F HN 0.368 nan 8.300 nan 0.000 0.475 141 H N 0.799 119.922 119.070 0.088 0.000 2.961 141 H HA 0.469 5.025 4.556 -0.000 0.000 0.371 141 H C -1.268 174.094 175.328 0.057 0.000 1.190 141 H CA -1.260 54.827 56.048 0.064 0.000 1.138 141 H CB 0.565 30.338 29.762 0.019 0.000 1.816 141 H HN 0.255 nan 8.280 nan 0.000 0.551 142 V N 3.000 122.962 119.914 0.080 0.000 2.458 142 V HA -0.061 4.059 4.120 0.000 0.000 0.287 142 V C 1.463 177.561 176.094 0.007 0.000 1.009 142 V CA 1.031 63.346 62.300 0.025 0.000 1.091 142 V CB 0.358 32.220 31.823 0.064 0.000 0.960 142 V HN 0.928 nan 8.190 nan 0.000 0.476 143 S N 3.061 118.710 115.700 -0.086 0.000 2.503 143 S HA 0.561 5.031 4.470 0.000 0.000 0.215 143 S C 0.561 175.162 174.600 0.001 0.000 1.003 143 S CA 0.310 58.477 58.200 -0.055 0.000 0.910 143 S CB 0.464 63.566 63.200 -0.165 0.000 0.790 143 S HN 1.207 nan 8.310 nan 0.000 0.514 144 A N -0.269 122.550 122.820 -0.001 0.000 2.612 144 A HA 0.758 5.078 4.320 0.000 0.000 0.293 144 A C 0.278 177.871 177.584 0.016 0.000 1.075 144 A CA -0.241 51.803 52.037 0.010 0.000 0.680 144 A CB 0.530 19.532 19.000 0.002 0.000 1.279 144 A HN 1.694 nan 8.150 nan 0.000 0.411 145 G N 0.150 108.961 108.800 0.019 0.000 2.760 145 G HA2 0.250 4.210 3.960 0.000 0.000 0.246 145 G HA3 0.250 4.210 3.960 0.000 0.000 0.246 145 G C -0.281 174.635 174.900 0.028 0.000 1.359 145 G CA 0.095 45.208 45.100 0.022 0.000 0.861 145 G HN 1.760 nan 8.290 nan 0.000 0.541 146 K N 0.490 120.908 120.400 0.030 0.000 2.349 146 K HA 0.339 4.659 4.320 0.000 0.000 0.288 146 K C 0.593 177.218 176.600 0.041 0.000 1.058 146 K CA -0.286 56.021 56.287 0.034 0.000 0.953 146 K CB 0.464 32.983 32.500 0.033 0.000 0.997 146 K HN 0.641 nan 8.250 nan 0.000 0.477 147 N N 6.194 124.920 118.700 0.044 0.000 2.431 147 N HA 0.061 4.801 4.740 0.000 0.000 0.265 147 N C -1.892 173.650 175.510 0.053 0.000 1.184 147 N CA -1.796 51.285 53.050 0.052 0.000 0.943 147 N CB 1.047 39.566 38.487 0.054 0.000 1.080 147 N HN 0.454 nan 8.380 nan 0.000 0.477 148 P HA -0.016 nan 4.420 nan 0.000 0.217 148 P C 0.447 177.783 177.300 0.060 0.000 1.151 148 P CA 0.638 63.775 63.100 0.062 0.000 0.828 148 P CB 0.168 31.913 31.700 0.073 0.000 0.788 149 I N 0.417 121.026 120.570 0.066 0.000 3.085 149 I HA -0.063 4.108 4.170 0.000 0.000 0.302 149 I C 1.650 177.796 176.117 0.049 0.000 1.234 149 I CA 1.605 62.942 61.300 0.063 0.000 1.396 149 I CB -0.856 37.182 38.000 0.064 0.000 1.385 149 I HN 0.267 nan 8.210 nan 0.000 0.533 150 G N 4.972 113.799 108.800 0.045 0.000 2.253 150 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 150 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 150 G C 0.188 175.105 174.900 0.029 0.000 0.997 150 G CA -0.652 44.468 45.100 0.033 0.000 0.640 150 G HN 0.438 nan 8.290 nan 0.000 0.496 151 L N 2.895 124.139 121.223 0.035 0.000 2.426 151 L HA 0.370 4.710 4.340 0.000 0.000 0.271 151 L C -1.505 175.380 176.870 0.024 0.000 1.169 151 L CA -1.795 53.064 54.840 0.031 0.000 0.836 151 L CB 0.583 42.666 42.059 0.040 0.000 1.112 151 L HN 0.009 nan 8.230 nan 0.000 0.465 152 P HA 0.098 nan 4.420 nan 0.000 0.272 152 P C -0.879 176.418 177.300 -0.005 0.000 1.230 152 P CA -0.261 62.836 63.100 -0.005 0.000 0.788 152 P CB 0.793 32.487 31.700 -0.010 0.000 0.949 153 V N 2.485 122.372 119.914 -0.044 0.000 2.417 153 V HA 0.428 4.548 4.120 0.000 0.000 0.291 153 V C 0.520 176.537 176.094 -0.128 0.000 1.024 153 V CA -0.563 61.705 62.300 -0.053 0.000 0.861 153 V CB 1.174 32.963 31.823 -0.057 0.000 0.985 153 V HN 0.462 nan 8.190 nan 0.000 0.436 154 R N 2.448 122.909 120.500 -0.065 0.000 2.460 154 R HA 0.688 5.028 4.340 0.000 0.000 0.303 154 R C 0.231 176.440 176.300 -0.151 0.000 0.968 154 R CA -0.278 55.773 56.100 -0.082 0.000 0.889 154 R CB 1.747 32.079 30.300 0.054 0.000 1.123 154 R HN 0.911 nan 8.270 nan 0.000 0.455 155 G N 0.734 109.471 108.800 -0.104 0.000 2.502 155 G HA2 0.173 4.133 3.960 0.000 0.000 0.305 155 G HA3 0.173 4.133 3.960 0.000 0.000 0.305 155 G C 1.064 175.923 174.900 -0.070 0.000 1.190 155 G CA -0.551 44.566 45.100 0.027 0.000 0.933 155 G HN 0.994 nan 8.290 nan 0.000 0.503 156 C N -0.368 118.919 119.300 -0.022 0.000 2.409 156 C HA -0.056 4.404 4.460 0.000 0.000 0.284 156 C C 1.707 176.753 174.990 0.094 0.000 1.354 156 C CA 0.989 60.038 59.018 0.052 0.000 1.787 156 C CB -0.846 26.931 27.740 0.062 0.000 1.900 156 C HN 0.674 nan 8.230 nan 0.000 0.520 157 D N 0.694 121.138 120.400 0.073 0.000 2.336 157 D HA 0.036 4.676 4.640 0.000 0.000 0.229 157 D C 1.159 177.497 176.300 0.063 0.000 1.061 157 D CA 0.016 54.056 54.000 0.065 0.000 0.875 157 D CB -0.728 40.105 40.800 0.056 0.000 0.904 157 D HN 0.685 nan 8.370 nan 0.000 0.525 158 L N -1.228 120.045 121.223 0.083 0.000 4.291 158 L HA -0.245 4.095 4.340 0.000 0.000 0.413 158 L C -0.104 176.792 176.870 0.043 0.000 1.162 158 L CA 0.448 55.343 54.840 0.092 0.000 0.961 158 L CB -1.831 40.279 42.059 0.084 0.000 2.095 158 L HN 0.124 nan 8.230 nan 0.000 0.838 159 E N 0.348 120.557 120.200 0.014 0.000 2.207 159 E HA 0.595 4.945 4.350 0.000 0.000 0.270 159 E C 0.059 176.618 176.600 -0.068 0.000 0.927 159 E CA -0.646 55.743 56.400 -0.017 0.000 0.799 159 E CB 1.360 31.051 29.700 -0.015 0.000 1.172 159 E HN 0.170 nan 8.360 nan 0.000 0.404 160 I N 3.101 123.626 120.570 -0.075 0.000 2.496 160 I HA 0.128 4.298 4.170 0.000 0.000 0.285 160 I C 0.589 176.588 176.117 -0.197 0.000 1.080 160 I CA 0.264 61.492 61.300 -0.121 0.000 1.404 160 I CB 1.303 39.258 38.000 -0.076 0.000 1.403 160 I HN 0.713 nan 8.210 nan 0.000 0.539 161 A N 4.798 127.414 122.820 -0.340 0.000 2.127 161 A HA 0.609 4.929 4.320 0.000 0.000 0.204 161 A C 0.772 178.145 177.584 -0.353 0.000 1.243 161 A CA 0.622 52.359 52.037 -0.499 0.000 0.887 161 A CB 0.484 18.715 19.000 -1.282 0.000 0.933 161 A HN 0.851 nan 8.150 nan 0.000 0.479 162 G N -0.417 108.224 108.800 -0.264 0.000 2.428 162 G HA2 0.481 4.441 3.960 0.000 0.000 0.305 162 G HA3 0.481 4.441 3.960 0.000 0.000 0.305 162 G C -1.693 173.161 174.900 -0.077 0.000 1.260 162 G CA -0.089 44.930 45.100 -0.135 0.000 0.853 162 G HN 0.682 nan 8.290 nan 0.000 0.480 163 K N -0.909 119.474 120.400 -0.029 0.000 2.498 163 K HA 0.704 5.024 4.320 0.000 0.000 0.254 163 K C -0.978 175.640 176.600 0.029 0.000 0.933 163 K CA -0.899 55.388 56.287 -0.000 0.000 0.806 163 K CB 2.469 34.970 32.500 0.002 0.000 1.301 163 K HN 0.421 nan 8.250 nan 0.000 0.432 164 V N 2.961 122.902 119.914 0.045 0.000 2.529 164 V HA 0.028 4.148 4.120 0.000 0.000 0.292 164 V C 0.909 177.043 176.094 0.067 0.000 1.028 164 V CA -0.126 62.216 62.300 0.070 0.000 1.074 164 V CB 0.790 32.660 31.823 0.078 0.000 0.958 164 V HN 0.757 nan 8.190 nan 0.000 0.481 165 V N -0.415 119.548 119.914 0.082 0.000 3.346 165 V HA 0.579 4.700 4.120 0.000 0.000 0.309 165 V C -0.026 176.123 176.094 0.092 0.000 1.457 165 V CA 0.057 62.401 62.300 0.073 0.000 1.069 165 V CB 0.290 32.150 31.823 0.063 0.000 0.944 165 V HN 0.824 nan 8.190 nan 0.000 0.449 166 D N -0.763 119.713 120.400 0.126 0.000 2.993 166 D HA 0.430 5.070 4.640 0.000 0.000 0.284 166 D C -1.780 174.651 176.300 0.219 0.000 1.172 166 D CA -0.341 53.745 54.000 0.144 0.000 0.729 166 D CB 1.657 42.535 40.800 0.130 0.000 1.270 166 D HN 0.131 nan 8.370 nan 0.000 0.436 167 I N 1.331 122.020 120.570 0.198 0.000 2.436 167 I HA 0.373 4.543 4.170 0.000 0.000 0.289 167 I C -0.717 175.561 176.117 0.268 0.000 1.010 167 I CA -0.665 60.784 61.300 0.249 0.000 1.098 167 I CB 1.470 39.566 38.000 0.161 0.000 1.266 167 I HN 0.210 nan 8.210 nan 0.000 0.434 168 W N 7.339 128.692 121.300 0.089 0.000 2.342 168 W HA 0.466 5.126 4.660 -0.000 0.000 0.310 168 W C 0.057 176.625 176.519 0.082 0.000 1.128 168 W CA -0.648 56.745 57.345 0.080 0.000 1.322 168 W CB 1.017 30.557 29.460 0.133 0.000 1.251 168 W HN 0.159 nan 8.180 nan 0.000 0.439 169 V N 0.930 120.912 119.914 0.113 0.000 2.837 169 V HA 0.469 4.589 4.120 0.000 0.000 0.310 169 V C -0.177 175.923 176.094 0.010 0.000 1.059 169 V CA -0.877 61.449 62.300 0.043 0.000 1.004 169 V CB 2.007 33.777 31.823 -0.090 0.000 1.045 169 V HN 0.452 nan 8.190 nan 0.000 0.465 170 D N 2.803 123.227 120.400 0.041 0.000 2.396 170 D HA 0.254 4.894 4.640 0.000 0.000 0.225 170 D C 0.997 177.306 176.300 0.015 0.000 1.121 170 D CA -0.400 53.627 54.000 0.045 0.000 0.853 170 D CB 1.357 42.202 40.800 0.074 0.000 1.043 170 D HN 0.496 nan 8.370 nan 0.000 0.500 171 I N 5.422 125.957 120.570 -0.058 0.000 2.163 171 I HA -0.131 4.039 4.170 0.000 0.000 0.240 171 I C -0.633 175.596 176.117 0.186 0.000 1.081 171 I CA 0.769 62.047 61.300 -0.037 0.000 1.353 171 I CB -2.273 35.664 38.000 -0.106 0.000 1.054 171 I HN 0.415 nan 8.210 nan 0.000 0.407 172 P HA -0.137 nan 4.420 nan 0.000 0.221 172 P C 1.127 178.502 177.300 0.125 0.000 1.145 172 P CA 1.433 64.618 63.100 0.141 0.000 0.795 172 P CB -0.051 31.717 31.700 0.112 0.000 0.775 173 E N -1.145 119.126 120.200 0.118 0.000 2.526 173 E HA 0.069 4.419 4.350 0.000 0.000 0.208 173 E C -0.191 176.478 176.600 0.115 0.000 0.997 173 E CA -0.139 56.318 56.400 0.094 0.000 0.961 173 E CB 0.096 29.836 29.700 0.066 0.000 1.030 173 E HN 0.238 nan 8.360 nan 0.000 0.483 174 Q N 0.479 120.396 119.800 0.196 0.000 2.426 174 Q HA -0.207 4.133 4.340 0.000 0.000 0.359 174 Q C -0.464 175.632 176.000 0.160 0.000 1.381 174 Q CA 0.776 56.742 55.803 0.272 0.000 1.060 174 Q CB -1.198 27.627 28.738 0.145 0.000 1.253 174 Q HN 0.342 nan 8.270 nan 0.000 0.363 175 M N 0.003 119.689 119.600 0.143 0.000 2.393 175 M HA 0.560 5.040 4.480 0.000 0.000 0.299 175 M C -0.824 175.527 176.300 0.085 0.000 1.103 175 M CA -0.444 54.908 55.300 0.087 0.000 0.910 175 M CB 2.021 34.655 32.600 0.056 0.000 1.659 175 M HN 0.292 nan 8.290 nan 0.000 0.445 176 A N 3.897 126.759 122.820 0.069 0.000 2.347 176 A HA 0.413 4.733 4.320 0.000 0.000 0.287 176 A C 0.493 178.093 177.584 0.027 0.000 1.199 176 A CA -0.215 51.868 52.037 0.076 0.000 0.851 176 A CB 0.234 19.276 19.000 0.071 0.000 1.118 176 A HN 1.017 nan 8.150 nan 0.000 0.525 177 R N 1.315 121.841 120.500 0.043 0.000 2.121 177 R HA 0.248 4.588 4.340 0.000 0.000 0.206 177 R C -0.784 175.293 176.300 -0.372 0.000 1.094 177 R CA 0.931 56.939 56.100 -0.153 0.000 1.055 177 R CB 0.235 30.493 30.300 -0.070 0.000 0.964 177 R HN 0.684 nan 8.270 nan 0.000 0.473 178 F N 0.085 120.079 119.950 0.073 0.000 2.613 178 F HA 0.433 4.960 4.527 0.000 0.000 0.310 178 F C -0.419 175.419 175.800 0.064 0.000 1.085 178 F CA -0.899 57.109 58.000 0.012 0.000 0.945 178 F CB 1.450 40.369 39.000 -0.134 0.000 1.298 178 F HN -0.276 nan 8.300 nan 0.000 0.455 179 L N 1.707 123.081 121.223 0.252 0.000 2.289 179 L HA 0.427 4.767 4.340 0.000 0.000 0.285 179 L C -0.107 176.843 176.870 0.133 0.000 1.049 179 L CA -0.566 54.392 54.840 0.197 0.000 0.804 179 L CB 1.650 43.796 42.059 0.146 0.000 1.195 179 L HN 0.666 nan 8.230 nan 0.000 0.428 180 E N 2.610 122.904 120.200 0.156 0.000 2.283 180 E HA 0.453 4.803 4.350 0.000 0.000 0.278 180 E C -1.419 175.240 176.600 0.098 0.000 1.027 180 E CA -0.565 55.885 56.400 0.082 0.000 0.843 180 E CB 1.470 31.320 29.700 0.249 0.000 1.062 180 E HN 0.308 nan 8.360 nan 0.000 0.401 181 V N 4.034 123.988 119.914 0.067 0.000 2.680 181 V HA 0.274 4.395 4.120 0.000 0.000 0.309 181 V C -0.357 175.768 176.094 0.052 0.000 1.052 181 V CA -0.841 61.504 62.300 0.075 0.000 0.908 181 V CB 1.755 33.647 31.823 0.115 0.000 1.001 181 V HN 0.758 nan 8.190 nan 0.000 0.431 182 E N 3.394 123.615 120.200 0.035 0.000 2.146 182 E HA 0.522 4.872 4.350 0.000 0.000 0.282 182 E C -1.061 175.538 176.600 -0.003 0.000 0.989 182 E CA -0.399 56.012 56.400 0.019 0.000 0.799 182 E CB 1.194 30.905 29.700 0.018 0.000 1.088 182 E HN 0.525 nan 8.360 nan 0.000 0.397 183 L N 3.510 124.732 121.223 -0.002 0.000 2.454 183 L HA 0.228 4.568 4.340 0.000 0.000 0.256 183 L C 1.690 178.547 176.870 -0.021 0.000 1.136 183 L CA -0.277 54.552 54.840 -0.018 0.000 0.804 183 L CB 0.499 42.561 42.059 0.005 0.000 1.181 183 L HN 0.562 nan 8.230 nan 0.000 0.469 184 K N 0.629 121.011 120.400 -0.029 0.000 2.211 184 K HA -0.196 4.124 4.320 0.000 0.000 0.204 184 K C 1.117 177.709 176.600 -0.013 0.000 1.047 184 K CA 1.947 58.220 56.287 -0.024 0.000 0.935 184 K CB -0.018 32.466 32.500 -0.026 0.000 0.728 184 K HN 0.746 nan 8.250 nan 0.000 0.452 185 D N -1.480 118.914 120.400 -0.009 0.000 2.339 185 D HA 0.091 4.731 4.640 0.000 0.000 0.217 185 D C 1.080 177.376 176.300 -0.005 0.000 1.050 185 D CA 0.600 54.596 54.000 -0.007 0.000 0.856 185 D CB 0.239 41.036 40.800 -0.005 0.000 0.922 185 D HN 0.377 nan 8.370 nan 0.000 0.518 186 G N 0.117 108.914 108.800 -0.005 0.000 2.175 186 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 186 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 186 G C 0.403 175.303 174.900 0.000 0.000 0.982 186 G CA 0.405 45.504 45.100 -0.002 0.000 0.641 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.133 115.566 115.700 -0.002 0.000 2.652 187 S HA 0.815 5.285 4.470 0.000 0.000 0.270 187 S C 0.167 174.767 174.600 0.001 0.000 1.243 187 S CA 0.659 58.856 58.200 -0.005 0.000 0.999 187 S CB 2.044 65.236 63.200 -0.014 0.000 0.973 187 S HN 1.596 nan 8.310 nan 0.000 0.544 188 T N -0.721 113.832 114.554 -0.003 0.000 2.916 188 T HA 0.770 5.120 4.350 0.000 0.000 0.292 188 T C -0.836 173.842 174.700 -0.037 0.000 1.055 188 T CA -1.132 60.969 62.100 0.001 0.000 1.009 188 T CB 1.310 70.193 68.868 0.026 0.000 1.118 188 T HN 0.661 nan 8.240 nan 0.000 0.497 189 R N 0.895 121.372 120.500 -0.037 0.000 2.837 189 R HA 0.566 4.906 4.340 0.000 0.000 0.271 189 R C -0.796 175.419 176.300 -0.143 0.000 0.993 189 R CA -0.953 55.087 56.100 -0.100 0.000 0.931 189 R CB 1.886 32.158 30.300 -0.046 0.000 1.206 189 R HN 0.654 nan 8.270 nan 0.000 0.474 190 L N 2.189 123.249 121.223 -0.270 0.000 2.343 190 L HA 0.527 4.867 4.340 0.000 0.000 0.275 190 L C -0.140 176.689 176.870 -0.068 0.000 1.056 190 L CA -0.727 53.912 54.840 -0.334 0.000 0.804 190 L CB 0.888 42.452 42.059 -0.824 0.000 1.203 190 L HN 0.266 nan 8.230 nan 0.000 0.440 191 L N 4.342 125.627 121.223 0.103 0.000 2.376 191 L HA 0.414 4.754 4.340 0.000 0.000 0.275 191 L C -2.297 174.718 176.870 0.242 0.000 0.987 191 L CA -1.835 53.096 54.840 0.151 0.000 0.828 191 L CB 2.740 44.872 42.059 0.123 0.000 1.249 191 L HN 0.275 nan 8.230 nan 0.000 0.409 192 P HA 0.021 nan 4.420 nan 0.000 0.268 192 P C 0.508 177.746 177.300 -0.102 0.000 1.204 192 P CA -0.374 62.651 63.100 -0.125 0.000 0.768 192 P CB 0.756 32.378 31.700 -0.129 0.000 0.842 193 M N 3.107 122.595 119.600 -0.187 0.000 2.202 193 M HA -0.183 4.297 4.480 0.000 0.000 0.262 193 M C 1.415 177.680 176.300 -0.060 0.000 1.063 193 M CA 2.001 57.251 55.300 -0.083 0.000 1.097 193 M CB -1.151 31.388 32.600 -0.102 0.000 1.382 193 M HN 0.302 nan 8.290 nan 0.000 0.413 194 Q N -1.492 118.252 119.800 -0.094 0.000 2.472 194 Q HA 0.105 4.445 4.340 0.000 0.000 0.208 194 Q C 0.629 176.610 176.000 -0.031 0.000 0.958 194 Q CA 0.737 56.504 55.803 -0.060 0.000 0.932 194 Q CB 0.073 28.764 28.738 -0.078 0.000 1.007 194 Q HN 0.380 nan 8.270 nan 0.000 0.508 195 M N 0.149 119.735 119.600 -0.023 0.000 2.596 195 M HA 0.269 4.749 4.480 0.000 0.000 0.364 195 M C -0.575 175.738 176.300 0.021 0.000 1.158 195 M CA -0.075 55.222 55.300 -0.004 0.000 0.940 195 M CB 0.708 33.299 32.600 -0.014 0.000 1.388 195 M HN -0.075 nan 8.290 nan 0.000 0.522 196 V N -2.204 117.730 119.914 0.033 0.000 2.925 196 V HA 0.609 4.729 4.120 0.000 0.000 0.311 196 V C -0.685 175.452 176.094 0.071 0.000 1.104 196 V CA -0.980 61.359 62.300 0.064 0.000 0.954 196 V CB 3.026 34.893 31.823 0.074 0.000 1.022 196 V HN 0.180 nan 8.190 nan 0.000 0.427 197 K N 2.667 123.129 120.400 0.103 0.000 2.281 197 K HA 0.609 4.929 4.320 0.000 0.000 0.272 197 K C -0.978 175.678 176.600 0.094 0.000 1.048 197 K CA -0.561 55.781 56.287 0.092 0.000 0.898 197 K CB 1.763 34.324 32.500 0.102 0.000 1.128 197 K HN 0.757 nan 8.250 nan 0.000 0.460 198 V N 5.179 125.134 119.914 0.068 0.000 2.439 198 V HA 0.070 4.190 4.120 0.000 0.000 0.271 198 V C 0.456 176.582 176.094 0.053 0.000 1.040 198 V CA -0.127 62.211 62.300 0.063 0.000 1.002 198 V CB 0.787 32.642 31.823 0.053 0.000 1.000 198 V HN 0.769 nan 8.190 nan 0.000 0.477 199 Q N 2.475 122.308 119.800 0.055 0.000 2.527 199 Q HA 0.347 4.687 4.340 0.000 0.000 0.220 199 Q C 1.314 177.334 176.000 0.034 0.000 1.014 199 Q CA -0.122 55.705 55.803 0.040 0.000 0.978 199 Q CB 1.280 30.042 28.738 0.040 0.000 1.245 199 Q HN 0.798 nan 8.270 nan 0.000 0.513 200 S N -0.083 115.632 115.700 0.026 0.000 2.436 200 S HA -0.098 4.372 4.470 0.000 0.000 0.228 200 S C 0.925 175.540 174.600 0.025 0.000 1.014 200 S CA 1.349 59.563 58.200 0.023 0.000 0.950 200 S CB -0.176 63.034 63.200 0.017 0.000 0.784 200 S HN 0.717 nan 8.310 nan 0.000 0.504 201 N N 1.149 119.865 118.700 0.027 0.000 2.143 201 N HA 0.156 4.896 4.740 0.000 0.000 0.222 201 N C -0.014 175.515 175.510 0.032 0.000 1.264 201 N CA -0.487 52.578 53.050 0.026 0.000 0.897 201 N CB 0.277 38.776 38.487 0.020 0.000 1.092 201 N HN 0.710 nan 8.380 nan 0.000 0.516 202 R N -1.604 118.921 120.500 0.042 0.000 2.728 202 R HA 0.601 4.941 4.340 0.000 0.000 0.274 202 R C -2.156 174.187 176.300 0.072 0.000 1.030 202 R CA -0.867 55.265 56.100 0.053 0.000 0.876 202 R CB 0.745 31.082 30.300 0.063 0.000 1.259 202 R HN -0.195 nan 8.270 nan 0.000 0.468 203 V N 1.653 121.615 119.914 0.079 0.000 2.378 203 V HA 0.319 4.439 4.120 0.000 0.000 0.288 203 V C -0.941 175.231 176.094 0.130 0.000 1.016 203 V CA -0.644 61.716 62.300 0.100 0.000 0.840 203 V CB 1.037 32.912 31.823 0.087 0.000 0.994 203 V HN 0.743 nan 8.190 nan 0.000 0.431 204 H N 3.850 122.957 119.070 0.061 0.000 2.467 204 H HA 0.672 5.228 4.556 0.000 0.000 0.326 204 H C -0.892 174.493 175.328 0.094 0.000 1.094 204 H CA -0.370 55.720 56.048 0.071 0.000 1.253 204 H CB 1.694 31.486 29.762 0.050 0.000 1.439 204 H HN 0.405 nan 8.280 nan 0.000 0.479 205 V N 6.642 126.389 119.914 -0.278 0.000 2.326 205 V HA 0.076 4.196 4.120 0.000 0.000 0.281 205 V C 1.056 177.040 176.094 -0.185 0.000 1.015 205 V CA -0.615 61.633 62.300 -0.087 0.000 0.823 205 V CB 1.108 32.997 31.823 0.110 0.000 1.009 205 V HN 0.939 nan 8.190 nan 0.000 0.436 206 N N 3.698 122.389 118.700 -0.015 0.000 2.300 206 N HA -0.099 4.641 4.740 0.000 0.000 0.179 206 N C 1.825 177.341 175.510 0.011 0.000 1.016 206 N CA 1.255 54.339 53.050 0.057 0.000 0.876 206 N CB 0.406 38.974 38.487 0.136 0.000 0.979 206 N HN 0.757 nan 8.380 nan 0.000 0.432 207 A N 1.217 124.025 122.820 -0.021 0.000 1.930 207 A HA 0.082 4.402 4.320 0.000 0.000 0.217 207 A C 1.066 178.606 177.584 -0.073 0.000 1.175 207 A CA 0.703 52.710 52.037 -0.051 0.000 0.627 207 A CB -0.121 18.836 19.000 -0.071 0.000 0.815 207 A HN 0.219 nan 8.150 nan 0.000 0.443 208 L N 0.846 122.011 121.223 -0.098 0.000 2.329 208 L HA 0.373 4.713 4.340 0.000 0.000 0.279 208 L C 0.076 177.003 176.870 0.095 0.000 1.014 208 L CA -0.738 54.039 54.840 -0.106 0.000 0.814 208 L CB 1.973 43.763 42.059 -0.448 0.000 1.257 208 L HN 0.295 nan 8.230 nan 0.000 0.424 209 S N -0.251 115.525 115.700 0.127 0.000 2.601 209 S HA 0.137 4.607 4.470 0.000 0.000 0.271 209 S C 1.214 176.016 174.600 0.337 0.000 1.305 209 S CA -0.211 58.098 58.200 0.182 0.000 1.022 209 S CB 1.601 64.865 63.200 0.108 0.000 0.940 209 S HN 0.775 nan 8.310 nan 0.000 0.525 210 S N 1.180 117.020 115.700 0.233 0.000 2.381 210 S HA -0.308 4.162 4.470 0.000 0.000 0.230 210 S C 1.422 176.162 174.600 0.234 0.000 1.052 210 S CA 1.696 59.969 58.200 0.121 0.000 1.068 210 S CB -1.185 61.995 63.200 -0.034 0.000 0.918 210 S HN 0.937 nan 8.310 nan 0.000 0.448 211 D N 1.381 121.884 120.400 0.172 0.000 2.378 211 D HA -0.071 4.569 4.640 0.000 0.000 0.222 211 D C 1.544 177.957 176.300 0.187 0.000 0.980 211 D CA 0.610 54.695 54.000 0.142 0.000 0.907 211 D CB -0.286 40.570 40.800 0.093 0.000 0.899 211 D HN 0.520 nan 8.370 nan 0.000 0.527 212 L N -1.239 120.144 121.223 0.265 0.000 2.693 212 L HA 0.185 4.525 4.340 0.000 0.000 0.235 212 L C 1.509 178.537 176.870 0.263 0.000 1.127 212 L CA -0.326 54.656 54.840 0.236 0.000 0.914 212 L CB -0.032 42.120 42.059 0.154 0.000 1.193 212 L HN -0.194 nan 8.230 nan 0.000 0.502 213 F N 0.720 120.725 119.950 0.090 0.000 2.234 213 F HA -0.163 4.364 4.527 0.000 0.000 0.299 213 F C 2.543 178.337 175.800 -0.011 0.000 1.087 213 F CA 1.241 59.274 58.000 0.055 0.000 1.340 213 F CB -0.516 38.497 39.000 0.022 0.000 1.031 213 F HN 0.072 nan 8.300 nan 0.000 0.500 214 A N -0.003 122.924 122.820 0.178 0.000 1.972 214 A HA -0.048 4.272 4.320 0.000 0.000 0.219 214 A C 2.543 180.100 177.584 -0.044 0.000 1.169 214 A CA 1.625 53.694 52.037 0.054 0.000 0.635 214 A CB -1.514 17.518 19.000 0.053 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.446 215 G N -0.279 108.496 108.800 -0.042 0.000 2.484 215 G HA2 0.082 4.042 3.960 0.000 0.000 0.218 215 G HA3 0.082 4.042 3.960 0.000 0.000 0.218 215 G C 0.699 175.182 174.900 -0.694 0.000 1.130 215 G CA 0.105 45.100 45.100 -0.174 0.000 0.784 215 G HN 0.492 nan 8.290 nan 0.000 0.543 216 I N 2.923 123.056 120.570 -0.729 0.000 2.828 216 I HA 0.026 4.196 4.170 0.000 0.000 0.292 216 I C -1.766 174.029 176.117 -0.537 0.000 1.206 216 I CA -1.342 59.454 61.300 -0.840 0.000 1.420 216 I CB 0.524 38.304 38.000 -0.366 0.000 1.368 216 I HN 0.002 nan 8.210 nan 0.000 0.556 217 P HA 0.014 nan 4.420 nan 0.000 0.266 217 P C -0.259 176.870 177.300 -0.284 0.000 1.195 217 P CA -0.119 62.771 63.100 -0.349 0.000 0.768 217 P CB 0.242 31.735 31.700 -0.345 0.000 0.838 218 T N 0.287 114.704 114.554 -0.228 0.000 2.918 218 T HA 0.659 5.009 4.350 0.000 0.000 0.283 218 T C 0.593 175.177 174.700 -0.193 0.000 1.001 218 T CA -0.905 61.079 62.100 -0.193 0.000 1.041 218 T CB 0.494 69.279 68.868 -0.139 0.000 1.028 218 T HN 0.351 nan 8.240 nan 0.000 0.511 219 I N -0.188 120.272 120.570 -0.184 0.000 2.428 219 I HA 0.430 4.600 4.170 0.000 0.000 0.296 219 I C 1.360 177.418 176.117 -0.097 0.000 0.985 219 I CA -1.283 59.920 61.300 -0.161 0.000 1.260 219 I CB 1.436 39.319 38.000 -0.195 0.000 1.389 219 I HN 0.787 nan 8.210 nan 0.000 0.484 220 K N 2.887 123.240 120.400 -0.079 0.000 2.103 220 K HA -0.015 4.305 4.320 0.000 0.000 0.204 220 K C 0.873 177.458 176.600 -0.025 0.000 1.052 220 K CA 0.870 57.126 56.287 -0.052 0.000 0.945 220 K CB -0.192 32.279 32.500 -0.047 0.000 0.722 220 K HN 0.657 nan 8.250 nan 0.000 0.443 221 S N 1.297 116.992 115.700 -0.008 0.000 2.472 221 S HA 0.314 4.784 4.470 0.000 0.000 0.303 221 S C -2.191 172.445 174.600 0.061 0.000 1.099 221 S CA -1.780 56.431 58.200 0.018 0.000 1.077 221 S CB 1.753 64.966 63.200 0.020 0.000 1.031 221 S HN -0.076 nan 8.310 nan 0.000 0.487 222 P HA 0.082 nan 4.420 nan 0.000 0.234 222 P C 0.688 178.093 177.300 0.175 0.000 1.167 222 P CA 0.758 63.931 63.100 0.122 0.000 0.763 222 P CB -0.252 31.485 31.700 0.063 0.000 0.835 223 T N -4.328 110.280 114.554 0.089 0.000 3.200 223 T HA 0.362 4.712 4.350 0.000 0.000 0.284 223 T C 0.098 174.776 174.700 -0.037 0.000 1.009 223 T CA -0.384 61.663 62.100 -0.089 0.000 0.907 223 T CB 0.208 69.008 68.868 -0.113 0.000 1.120 223 T HN 0.012 nan 8.240 nan 0.000 0.534 224 E N 0.594 120.944 120.200 0.250 0.000 2.390 224 E HA 0.563 4.913 4.350 0.000 0.000 0.280 224 E C -1.625 175.138 176.600 0.271 0.000 0.992 224 E CA -1.123 55.429 56.400 0.254 0.000 0.790 224 E CB 2.941 32.701 29.700 0.101 0.000 1.248 224 E HN 0.169 nan 8.360 nan 0.000 0.447 225 V N -0.763 119.257 119.914 0.178 0.000 2.789 225 V HA 0.693 4.813 4.120 0.000 0.000 0.311 225 V C -0.019 176.072 176.094 -0.004 0.000 1.073 225 V CA -0.963 61.314 62.300 -0.039 0.000 0.921 225 V CB 1.456 33.148 31.823 -0.218 0.000 1.009 225 V HN 0.861 nan 8.190 nan 0.000 0.426 226 T N 0.071 114.599 114.554 -0.044 0.000 2.945 226 T HA 0.643 4.993 4.350 0.000 0.000 0.286 226 T C 1.009 175.700 174.700 -0.016 0.000 1.025 226 T CA -0.759 61.332 62.100 -0.015 0.000 1.039 226 T CB 1.651 70.503 68.868 -0.027 0.000 1.068 226 T HN 0.445 nan 8.240 nan 0.000 0.497 227 L N 0.591 121.821 121.223 0.013 0.000 2.081 227 L HA -0.085 4.255 4.340 0.000 0.000 0.212 227 L C 2.514 179.392 176.870 0.015 0.000 1.080 227 L CA 1.096 55.952 54.840 0.028 0.000 0.754 227 L CB -0.746 41.334 42.059 0.036 0.000 0.893 227 L HN 0.607 nan 8.230 nan 0.000 0.433 228 L N -0.133 121.083 121.223 -0.010 0.000 2.046 228 L HA -0.196 4.144 4.340 0.000 0.000 0.208 228 L C 2.412 179.200 176.870 -0.136 0.000 1.077 228 L CA 1.771 56.584 54.840 -0.045 0.000 0.747 228 L CB -0.327 41.692 42.059 -0.067 0.000 0.896 228 L HN 0.208 nan 8.230 nan 0.000 0.432 229 E N -0.828 119.285 120.200 -0.144 0.000 2.216 229 E HA -0.171 4.179 4.350 0.000 0.000 0.192 229 E C 1.975 178.476 176.600 -0.164 0.000 0.988 229 E CA 0.926 57.204 56.400 -0.204 0.000 0.834 229 E CB -0.080 29.494 29.700 -0.210 0.000 0.772 229 E HN 0.603 nan 8.360 nan 0.000 0.479 230 E N 0.987 121.139 120.200 -0.079 0.000 2.077 230 E HA -0.207 4.143 4.350 0.000 0.000 0.193 230 E C 1.451 178.085 176.600 0.057 0.000 0.989 230 E CA 1.222 57.642 56.400 0.034 0.000 0.800 230 E CB -0.018 29.759 29.700 0.128 0.000 0.746 230 E HN 0.161 nan 8.360 nan 0.000 0.452 231 D N 0.324 120.747 120.400 0.039 0.000 2.123 231 D HA -0.072 4.569 4.640 0.000 0.000 0.200 231 D C 1.668 178.024 176.300 0.094 0.000 0.976 231 D CA 0.943 55.004 54.000 0.103 0.000 0.831 231 D CB 0.141 41.040 40.800 0.164 0.000 0.974 231 D HN -0.027 nan 8.370 nan 0.000 0.469 232 K N -0.268 120.069 120.400 -0.104 0.000 2.211 232 K HA -0.031 4.289 4.320 0.000 0.000 0.203 232 K C 1.958 178.509 176.600 -0.083 0.000 1.050 232 K CA 0.609 56.724 56.287 -0.287 0.000 0.945 232 K CB 0.158 32.261 32.500 -0.662 0.000 0.732 232 K HN 0.243 nan 8.250 nan 0.000 0.451 233 I N 0.124 120.658 120.570 -0.060 0.000 2.270 233 I HA -0.266 3.904 4.170 0.000 0.000 0.239 233 I C 2.326 178.507 176.117 0.108 0.000 1.080 233 I CA 0.647 61.941 61.300 -0.010 0.000 1.383 233 I CB -0.294 37.667 38.000 -0.065 0.000 1.097 233 I HN 0.182 nan 8.210 nan 0.000 0.420 234 C N 1.180 120.554 119.300 0.123 0.000 2.413 234 C HA -0.142 4.318 4.460 0.000 0.000 0.276 234 C C 2.970 178.029 174.990 0.116 0.000 1.236 234 C CA 1.041 60.128 59.018 0.116 0.000 1.735 234 C CB -1.842 25.958 27.740 0.101 0.000 2.031 234 C HN 0.698 nan 8.230 nan 0.000 0.474 235 G N -0.958 107.932 108.800 0.150 0.000 2.514 235 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 235 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 235 G C 1.398 176.405 174.900 0.179 0.000 1.198 235 G CA 1.369 46.580 45.100 0.185 0.000 0.780 235 G HN 0.583 nan 8.290 nan 0.000 0.565 236 Y N 1.049 121.391 120.300 0.070 0.000 2.128 236 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 236 Y C 2.964 178.868 175.900 0.006 0.000 1.154 236 Y CA 2.041 60.165 58.100 0.040 0.000 1.149 236 Y CB -0.376 38.076 38.460 -0.013 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.314 120.314 119.914 0.143 0.000 2.343 237 V HA -0.324 3.796 4.120 0.000 0.000 0.247 237 V C 2.644 178.702 176.094 -0.059 0.000 1.051 237 V CA 1.716 64.021 62.300 0.009 0.000 1.036 237 V CB -1.558 30.286 31.823 0.036 0.000 0.654 237 V HN 0.586 nan 8.190 nan 0.000 0.451 238 A N 0.677 123.488 122.820 -0.016 0.000 1.902 238 A HA -0.111 4.209 4.320 0.000 0.000 0.217 238 A C 2.421 179.973 177.584 -0.053 0.000 1.181 238 A CA 1.914 53.935 52.037 -0.025 0.000 0.623 238 A CB -1.260 17.743 19.000 0.004 0.000 0.818 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.719 108.056 108.800 -0.041 0.000 2.470 239 G HA2 0.034 3.994 3.960 0.000 0.000 0.220 239 G HA3 0.034 3.994 3.960 0.000 0.000 0.220 239 G C 1.422 176.298 174.900 -0.040 0.000 1.121 239 G CA 1.210 46.313 45.100 0.005 0.000 0.766 239 G HN 0.719 nan 8.290 nan 0.000 0.553 240 G N 1.065 109.787 108.800 -0.130 0.000 2.422 240 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 240 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 240 G C 1.756 176.601 174.900 -0.092 0.000 1.146 240 G CA 0.697 45.721 45.100 -0.126 0.000 0.769 240 G HN 0.440 nan 8.290 nan 0.000 0.547 241 L N -0.439 120.723 121.223 -0.102 0.000 2.051 241 L HA -0.171 4.169 4.340 0.000 0.000 0.214 241 L C 2.867 179.654 176.870 -0.139 0.000 1.076 241 L CA 2.040 56.822 54.840 -0.097 0.000 0.758 241 L CB -0.277 41.727 42.059 -0.090 0.000 0.890 241 L HN 0.376 nan 8.230 nan 0.000 0.433 242 M N -2.321 117.125 119.600 -0.257 0.000 2.447 242 M HA -0.093 4.387 4.480 0.000 0.000 0.266 242 M C 1.813 177.886 176.300 -0.378 0.000 1.120 242 M CA 1.227 56.286 55.300 -0.403 0.000 1.166 242 M CB 0.224 32.387 32.600 -0.729 0.000 1.349 242 M HN 0.041 nan 8.290 nan 0.000 0.463 243 Y N -0.376 119.886 120.300 -0.063 0.000 2.503 243 Y HA 0.369 4.919 4.550 0.000 0.000 0.278 243 Y C 2.363 178.229 175.900 -0.058 0.000 1.111 243 Y CA 0.593 58.656 58.100 -0.062 0.000 1.270 243 Y CB -0.514 37.894 38.460 -0.087 0.000 1.063 243 Y HN 0.323 nan 8.280 nan 0.000 0.548 244 A N -0.159 122.692 122.820 0.053 0.000 2.178 244 A HA 0.280 4.600 4.320 0.000 0.000 0.211 244 A C 2.365 179.964 177.584 0.024 0.000 1.157 244 A CA 0.811 52.865 52.037 0.029 0.000 0.780 244 A CB -0.800 18.198 19.000 -0.003 0.000 0.828 244 A HN 0.287 nan 8.150 nan 0.000 0.476 245 A N 1.552 124.376 122.820 0.007 0.000 1.957 245 A HA -0.240 4.080 4.320 0.000 0.000 0.224 245 A C 0.301 177.894 177.584 0.016 0.000 1.287 245 A CA 2.459 54.496 52.037 -0.000 0.000 0.682 245 A CB -1.927 17.062 19.000 -0.019 0.000 0.833 245 A HN 0.500 nan 8.150 nan 0.000 0.482 246 P HA -0.100 nan 4.420 nan 0.000 0.220 246 P C 0.856 178.174 177.300 0.030 0.000 1.148 246 P CA 1.575 64.691 63.100 0.028 0.000 0.803 246 P CB -0.101 31.618 31.700 0.033 0.000 0.782 247 K N -1.085 119.336 120.400 0.034 0.000 2.400 247 K HA 0.034 4.354 4.320 0.000 0.000 0.194 247 K C 1.197 177.822 176.600 0.041 0.000 1.033 247 K CA 0.039 56.349 56.287 0.039 0.000 1.021 247 K CB -0.025 32.503 32.500 0.047 0.000 0.808 247 K HN -0.013 nan 8.250 nan 0.000 0.505 248 R N 1.551 122.073 120.500 0.037 0.000 2.298 248 R HA 0.057 4.397 4.340 0.000 0.000 0.310 248 R C 0.457 176.781 176.300 0.040 0.000 1.068 248 R CA 0.069 56.195 56.100 0.044 0.000 0.957 248 R CB 0.463 30.785 30.300 0.036 0.000 1.003 248 R HN 0.021 nan 8.270 nan 0.000 0.454 249 K N 2.094 122.523 120.400 0.049 0.000 2.313 249 K HA 0.176 4.496 4.320 0.000 0.000 0.215 249 K C 0.618 177.238 176.600 0.034 0.000 1.109 249 K CA -0.065 56.245 56.287 0.038 0.000 0.895 249 K CB -0.511 32.011 32.500 0.038 0.000 1.234 249 K HN 0.531 nan 8.250 nan 0.000 0.463 250 S N 0.000 115.724 115.700 0.040 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.215 58.200 0.025 0.000 1.107 250 S CB 0.000 63.214 63.200 0.023 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517