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 1k6l_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 1.186 122.426 121.223 0.028 0.000 1.971 12 L HA 0.002 4.342 4.340 0.000 0.000 0.215 12 L C 2.782 179.681 176.870 0.048 0.000 1.072 12 L CA 3.187 58.048 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 -1.701 121.143 122.820 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 2.510 54.576 52.037 0.049 0.000 0.638 13 A CB -1.093 17.929 19.000 0.037 0.000 0.823 13 A HN 0.511 nan 8.150 nan 0.000 0.451 14 S N -0.892 114.852 115.700 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 1.361 59.614 58.200 0.089 0.000 0.983 14 S CB -0.405 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 1.945 123.242 121.223 0.123 0.000 1.988 15 L HA 0.002 4.342 4.340 0.000 0.000 0.207 15 L C 2.424 179.422 176.870 0.213 0.000 1.071 15 L CA 2.019 56.963 54.840 0.173 0.000 0.744 15 L CB -1.198 40.929 42.059 0.114 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.433 16 A N -0.432 122.476 122.820 0.147 0.000 1.873 16 A HA -0.285 4.036 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 2.383 54.500 52.037 0.133 0.000 0.629 16 A CB -1.136 17.911 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 2.315 17 I HA -0.180 3.990 4.170 0.000 0.000 0.248 17 I C 2.182 178.577 176.117 0.464 0.000 1.117 17 I CA 1.568 63.043 61.300 0.292 0.000 1.404 17 I CB -0.473 37.688 38.000 0.269 0.000 1.071 17 I HN 0.500 nan 8.210 nan 0.000 0.419 18 Y N 0.620 121.082 120.300 0.271 0.000 2.200 18 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 18 Y C 2.517 178.566 175.900 0.248 0.000 1.137 18 Y CA 1.759 60.019 58.100 0.267 0.000 1.163 18 Y CB -0.710 37.845 38.460 0.157 0.000 0.988 18 Y HN 0.171 nan 8.280 nan 0.000 0.518 19 S N 0.444 116.221 115.700 0.128 0.000 2.359 19 S HA -0.221 4.249 4.470 0.000 0.000 0.224 19 S C 1.792 176.417 174.600 0.042 0.000 1.035 19 S CA 1.650 59.853 58.200 0.006 0.000 1.018 19 S CB -0.931 62.319 63.200 0.083 0.000 0.876 19 S HN 0.609 nan 8.310 nan 0.000 0.448 20 F N 0.699 120.661 119.950 0.020 0.000 2.113 20 F HA -0.043 4.485 4.527 0.000 0.000 0.297 20 F C 1.764 177.544 175.800 -0.035 0.000 1.103 20 F CA 1.092 59.080 58.000 -0.021 0.000 1.248 20 F CB -0.447 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 0.965 58.336 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 -1.753 118.828 120.570 0.019 0.000 2.429 22 I HA -0.220 3.950 4.170 0.000 0.000 0.247 22 I C 2.264 178.314 176.117 -0.110 0.000 1.099 22 I CA 0.600 61.857 61.300 -0.070 0.000 1.422 22 I CB -0.783 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 2.241 177.843 175.800 -0.331 0.000 1.109 23 F CA 1.840 59.646 58.000 -0.325 0.000 1.212 23 F CB -0.582 38.142 39.000 -0.459 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 -0.088 4.252 4.340 0.000 0.000 0.210 24 L C 2.428 179.115 176.870 -0.306 0.000 1.081 24 L CA 2.071 56.553 54.840 -0.597 0.000 0.752 24 L CB -1.584 40.177 42.059 -0.496 0.000 0.896 24 L HN 0.263 nan 8.230 nan 0.000 0.433 25 A N -0.997 121.727 122.820 -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 1.336 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 -0.402 108.323 108.800 -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 1.461 176.353 174.900 -0.013 0.000 1.138 26 G CA 0.967 46.035 45.100 -0.053 0.000 0.793 26 G HN 0.501 nan 8.290 nan 0.000 0.539 27 L N 0.780 121.843 121.223 -0.266 0.000 1.994 27 L HA 0.057 4.397 4.340 0.000 0.000 0.208 27 L C 2.592 179.464 176.870 0.003 0.000 1.071 27 L CA 1.550 56.252 54.840 -0.229 0.000 0.745 27 L CB -0.415 41.289 42.059 -0.592 0.000 0.892 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 I N -1.237 119.321 120.570 -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 1.755 63.066 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 0.435 nan 8.210 nan 0.000 0.424 29 Y N 0.657 120.988 120.300 0.052 0.000 2.200 29 Y HA -0.345 4.205 4.550 0.000 0.000 0.290 29 Y C 2.575 178.505 175.900 0.050 0.000 1.137 29 Y CA 1.669 59.866 58.100 0.161 0.000 1.163 29 Y CB -0.567 38.007 38.460 0.189 0.000 0.988 29 Y HN 0.215 nan 8.280 nan 0.000 0.518 30 Y N 0.492 120.784 120.300 -0.013 0.000 2.049 30 Y HA -0.295 4.255 4.550 0.000 0.000 0.277 30 Y C 2.151 177.936 175.900 -0.190 0.000 1.143 30 Y CA 2.122 60.165 58.100 -0.096 0.000 1.115 30 Y CB -0.953 37.485 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 -0.490 0.000 1.077 31 L CA 2.061 56.640 54.840 -0.435 0.000 0.769 31 L CB -0.804 41.155 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 -0.178 4.162 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 2.696 58.096 55.803 -0.671 0.000 0.840 32 Q CB -0.558 27.513 28.738 -1.111 0.000 0.898 32 Q HN 0.612 nan 8.270 nan 0.000 0.424 33 T N -1.638 112.498 114.554 -0.697 0.000 2.881 33 T HA -0.092 4.258 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 1.227 63.002 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 1.585 121.491 120.200 -0.491 0.000 2.208 34 E HA 0.021 4.371 4.350 0.000 0.000 0.193 34 E C 1.643 178.070 176.600 -0.289 0.000 0.988 34 E CA 0.464 56.628 56.400 -0.394 0.000 0.828 34 E CB -0.284 29.097 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 -0.325 0.000 2.383 35 N HA 0.087 4.827 4.740 0.000 0.000 0.192 35 N C 0.793 176.153 175.510 -0.250 0.000 1.141 35 N CA 0.130 53.039 53.050 -0.235 0.000 0.851 35 N CB 0.253 38.605 38.487 -0.225 0.000 0.976 35 N HN 0.165 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 1.274 177.439 176.300 -0.225 0.000 1.213 36 M CA 0.007 54.989 55.300 -0.529 0.000 0.976 36 M CB 0.428 32.572 32.600 -0.760 0.000 1.457 36 M HN -0.077 nan 8.290 nan 0.000 0.485 37 R N 0.294 120.730 120.500 -0.107 0.000 2.240 37 R HA 0.082 4.422 4.340 0.000 0.000 0.203 37 R C 0.119 176.448 176.300 0.049 0.000 1.011 37 R CA 0.728 56.815 56.100 -0.023 0.000 1.007 37 R CB 0.467 30.763 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 0.086 0.000 2.336 38 E HA 0.249 4.599 4.350 0.000 0.000 0.267 38 E C 0.201 176.905 176.600 0.174 0.000 0.906 38 E CA -0.259 56.202 56.400 0.103 0.000 0.781 38 E CB 1.819 31.556 29.700 0.061 0.000 1.261 38 E HN 0.164 nan 8.360 nan 0.000 0.436 39 G N 0.992 109.841 108.800 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 -0.257 174.580 174.900 -0.104 0.000 0.977 39 G CA 0.935 46.026 45.100 -0.014 0.000 0.652 39 G HN 0.385 nan 8.290 nan 0.000 0.539 40 Y N 1.103 121.389 120.300 -0.022 0.000 2.496 40 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 40 Y C -1.362 174.531 175.900 -0.012 0.000 1.140 40 Y CA -1.976 56.114 58.100 -0.018 0.000 1.166 40 Y CB 1.633 40.080 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 -0.710 176.547 177.300 -0.070 0.000 1.261 41 P CA -0.340 62.841 63.100 0.136 0.000 0.800 41 P CB 1.069 32.835 31.700 0.110 0.000 1.066 42 L N 0.305 121.449 121.223 -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 0.614 55.346 54.840 -0.179 0.000 0.831 42 L CB -0.375 41.602 42.059 -0.136 0.000 1.100 42 L HN 0.434 nan 8.230 nan 0.000 0.505 43 E N 0.266 120.411 120.200 -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 -0.045 0.000 0.935 43 E CA -1.002 55.363 56.400 -0.058 0.000 0.784 43 E CB 1.629 31.289 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 -0.017 0.000 1.205 44 N CA -0.023 53.020 53.050 -0.011 0.000 0.974 44 N CB 0.674 39.162 38.487 0.001 0.000 1.197 44 N HN 0.507 nan 8.380 nan 0.000 0.504 45 E N -0.146 120.058 120.200 0.007 0.000 2.331 45 E HA -0.192 4.158 4.350 0.000 0.000 0.199 45 E C 0.078 176.666 176.600 -0.021 0.000 1.008 45 E CA 0.985 57.385 56.400 -0.001 0.000 0.843 45 E CB 0.016 29.783 29.700 0.111 0.000 0.761 45 E HN 0.537 nan 8.360 nan 0.000 0.507 46 D N -1.281 119.116 120.400 -0.005 0.000 2.360 46 D HA 0.053 4.693 4.640 0.000 0.000 0.210 46 D C 1.333 177.618 176.300 -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 0.160 nan 8.370 nan 0.000 0.514 47 G N 0.248 109.028 108.800 -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 0.506 175.391 174.900 -0.026 0.000 0.987 47 G CA 0.263 45.340 45.100 -0.038 0.000 0.635 47 G HN 0.749 nan 8.290 nan 0.000 0.520 48 T N 0.714 115.257 114.554 -0.018 0.000 2.919 48 T HA 0.540 4.890 4.350 0.000 0.000 0.302 48 T C -2.180 172.513 174.700 -0.011 0.000 1.031 48 T CA -1.068 61.025 62.100 -0.011 0.000 1.127 48 T CB 1.584 70.449 68.868 -0.005 0.000 0.952 48 T HN 0.144 nan 8.240 nan 0.000 0.540 49 P HA 0.270 nan 4.420 nan 0.000 0.263 49 P C -0.067 177.233 177.300 -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 3.811 126.628 122.820 -0.004 0.000 2.425 50 A HA 0.390 4.710 4.320 0.000 0.000 0.242 50 A C 1.621 179.212 177.584 0.013 0.000 1.077 50 A CA 0.386 52.424 52.037 0.001 0.000 0.781 50 A CB -0.098 18.898 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 0.711 178.310 177.584 0.025 0.000 1.176 51 A CA 1.191 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 -0.349 52.723 53.050 0.037 0.000 0.931 52 N CB 1.325 39.831 38.487 0.031 0.000 1.122 52 N HN 0.150 nan 8.380 nan 0.000 0.508 53 Q N 1.492 121.337 119.800 0.074 0.000 2.280 53 Q HA 0.204 4.544 4.340 0.000 0.000 0.201 53 Q C 0.743 176.837 176.000 0.158 0.000 0.890 53 Q CA -0.178 55.699 55.803 0.122 0.000 0.947 53 Q CB 0.604 29.419 28.738 0.127 0.000 1.081 53 Q HN 0.865 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 -0.199 3.762 3.960 0.000 0.000 0.638 54 G HA3 -0.199 3.762 3.960 0.000 0.000 0.638 54 G C -2.090 172.846 174.900 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 0.637 177.800 177.300 -0.228 0.000 1.151 55 P CA 0.851 63.819 63.100 -0.220 0.000 0.787 55 P CB 0.041 31.448 31.700 -0.487 0.000 0.788 56 F N 2.016 121.983 119.950 0.028 0.000 2.427 56 F HA 0.294 4.821 4.527 0.000 0.000 0.352 56 F C -1.518 174.256 175.800 -0.045 0.000 1.100 56 F CA -2.512 55.471 58.000 -0.028 0.000 1.191 56 F CB -0.440 38.453 39.000 -0.179 0.000 1.128 56 F HN -0.120 nan 8.300 nan 0.000 0.533 57 P HA 0.179 nan 4.420 nan 0.000 0.274 57 P C -0.369 176.938 177.300 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 2.388 123.611 121.223 0.000 0.000 2.456 58 L HA 0.184 4.524 4.340 0.000 0.000 0.272 58 L C -1.682 175.160 176.870 -0.046 0.000 1.189 58 L CA -1.503 53.311 54.840 -0.043 0.000 0.846 58 L CB -0.107 41.950 42.059 -0.004 0.000 1.111 58 L HN 0.301 nan 8.230 nan 0.000 0.475 59 P HA 0.121 nan 4.420 nan 0.000 0.274 59 P C -1.129 176.152 177.300 -0.032 0.000 1.237 59 P CA -0.515 62.547 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 2.174 122.566 120.400 -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 -1.165 55.116 56.287 -0.010 0.000 0.989 60 K CB -0.619 31.881 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 -0.027 63.048 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 -0.252 120.077 120.400 -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 -0.657 55.496 56.287 -0.224 0.000 0.798 62 K CB 1.377 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 3.183 117.555 114.554 -0.303 0.000 2.792 63 T HA 0.424 4.775 4.350 0.000 0.000 0.280 63 T C -1.110 173.413 174.700 -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 68.926 68.868 -0.096 0.000 0.939 63 T HN 0.352 nan 8.240 nan 0.000 0.439 64 F N 2.616 122.561 119.950 -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 -1.277 56.715 58.000 -0.013 0.000 1.096 64 F CB 0.732 39.723 39.000 -0.015 0.000 1.129 64 F HN 0.383 nan 8.300 nan 0.000 0.486 65 I N 5.443 126.110 120.570 0.163 0.000 2.291 65 I HA 0.182 4.352 4.170 0.000 0.000 0.290 65 I C -0.469 175.682 176.117 0.056 0.000 1.050 65 I CA -0.327 61.021 61.300 0.079 0.000 1.245 65 I CB 0.314 38.340 38.000 0.042 0.000 1.405 65 I HN 0.325 nan 8.210 nan 0.000 0.478 66 L N 8.465 129.707 121.223 0.031 0.000 2.367 66 L HA 0.322 4.662 4.340 0.000 0.000 0.275 66 L C -1.916 174.901 176.870 -0.088 0.000 1.129 66 L CA -1.808 53.014 54.840 -0.030 0.000 0.839 66 L CB -0.220 41.827 42.059 -0.020 0.000 1.133 66 L HN 0.303 nan 8.230 nan 0.000 0.453 67 P HA 0.027 nan 4.420 nan 0.000 0.271 67 P C -0.416 176.679 177.300 -0.341 0.000 1.244 67 P CA -0.057 62.823 63.100 -0.366 0.000 0.793 67 P CB 0.204 31.479 31.700 -0.708 0.000 0.984 68 H N -0.996 118.071 119.070 -0.004 0.000 2.862 68 H HA -0.152 4.404 4.556 0.000 0.000 0.290 68 H C 1.070 176.401 175.328 0.005 0.000 1.211 68 H CA 0.997 57.042 56.048 -0.004 0.000 1.140 68 H CB -2.505 27.250 29.762 -0.011 0.000 1.341 68 H HN 0.917 nan 8.280 nan 0.000 0.392 69 G N 0.399 109.247 108.800 0.080 0.000 2.323 69 G HA2 -0.399 3.561 3.960 0.000 0.000 0.292 69 G HA3 -0.399 3.561 3.960 0.000 0.000 0.292 69 G C 1.005 175.933 174.900 0.046 0.000 1.040 69 G CA 0.527 45.658 45.100 0.052 0.000 0.942 69 G HN 0.640 nan 8.290 nan 0.000 0.506 70 R N -0.219 120.302 120.500 0.035 0.000 2.334 70 R HA 0.384 4.724 4.340 0.000 0.000 0.220 70 R C 1.785 178.100 176.300 0.025 0.000 0.917 70 R CA 0.776 56.895 56.100 0.032 0.000 1.073 70 R CB 0.045 30.361 30.300 0.027 0.000 1.056 70 R HN 1.385 nan 8.270 nan 0.000 0.506 71 G N 0.719 109.533 108.800 0.024 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 -0.206 174.714 174.900 0.032 0.000 1.210 71 G CA -0.207 44.909 45.100 0.027 0.000 0.936 71 G HN 0.309 nan 8.290 nan 0.000 0.583 72 T N -2.324 112.254 114.554 0.040 0.000 2.901 72 T HA 0.755 5.105 4.350 0.000 0.000 0.293 72 T C -1.054 173.692 174.700 0.076 0.000 1.084 72 T CA 0.023 62.159 62.100 0.059 0.000 1.008 72 T CB 2.165 71.059 68.868 0.043 0.000 1.170 72 T HN 2.055 nan 8.240 nan 0.000 0.509 73 L N 0.924 122.220 121.223 0.123 0.000 2.409 73 L HA 0.747 5.087 4.340 0.000 0.000 0.272 73 L C -0.963 175.996 176.870 0.147 0.000 0.980 73 L CA -0.093 54.833 54.840 0.144 0.000 0.826 73 L CB 2.229 44.404 42.059 0.192 0.000 1.268 73 L HN 0.952 nan 8.230 nan 0.000 0.407 74 T N 5.031 119.638 114.554 0.088 0.000 2.786 74 T HA 0.716 5.066 4.350 0.000 0.000 0.283 74 T C -0.774 173.959 174.700 0.055 0.000 0.992 74 T CA -0.421 61.705 62.100 0.042 0.000 0.954 74 T CB 1.251 70.126 68.868 0.012 0.000 0.934 74 T HN 0.591 nan 8.240 nan 0.000 0.440 75 V N 1.950 121.894 119.914 0.050 0.000 2.789 75 V HA 0.778 4.898 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 -3.110 59.224 62.300 0.056 0.000 0.921 75 V CB 1.832 33.727 31.823 0.119 0.000 1.009 75 V HN 0.536 nan 8.190 nan 0.000 0.426 76 P HA 0.499 nan 4.420 nan 0.000 0.272 76 P C 0.033 177.349 177.300 0.028 0.000 1.230 76 P CA 0.567 63.684 63.100 0.028 0.000 0.788 76 P CB 1.388 33.103 31.700 0.025 0.000 0.949 77 G N 0.540 109.361 108.800 0.035 0.000 2.721 77 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 77 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 77 G C -3.071 171.846 174.900 0.028 0.000 1.383 77 G CA -1.127 43.990 45.100 0.029 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 -0.614 176.695 177.300 0.016 0.000 1.199 78 P CA 0.335 63.445 63.100 0.017 0.000 0.763 78 P CB 0.683 32.392 31.700 0.014 0.000 0.790 79 E N 1.312 121.518 120.200 0.011 0.000 2.216 79 E HA 0.476 4.826 4.350 0.000 0.000 0.279 79 E C -0.360 176.235 176.600 -0.008 0.000 0.997 79 E CA -0.367 56.035 56.400 0.003 0.000 0.817 79 E CB 2.015 31.713 29.700 -0.002 0.000 1.096 79 E HN 0.322 nan 8.360 nan 0.000 0.393 80 S N 1.898 117.590 115.700 -0.012 0.000 2.548 80 S HA 0.114 4.584 4.470 0.000 0.000 0.278 80 S C 0.391 174.973 174.600 -0.030 0.000 1.150 80 S CA -0.559 57.629 58.200 -0.021 0.000 0.907 80 S CB 1.108 64.301 63.200 -0.011 0.000 1.108 80 S HN 0.355 nan 8.310 nan 0.000 0.459 81 E N 1.742 121.912 120.200 -0.051 0.000 2.110 81 E HA -0.065 4.285 4.350 0.000 0.000 0.193 81 E C -0.209 176.350 176.600 -0.068 0.000 0.988 81 E CA 1.103 57.456 56.400 -0.079 0.000 0.804 81 E CB -0.223 29.411 29.700 -0.110 0.000 0.745 81 E HN 0.813 nan 8.360 nan 0.000 0.458 82 D N 0.150 120.525 120.400 -0.042 0.000 2.772 82 D HA -0.199 4.441 4.640 0.000 0.000 0.233 82 D C -0.282 176.013 176.300 -0.009 0.000 1.143 82 D CA 1.279 55.273 54.000 -0.010 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 -2.537 117.925 120.500 -0.062 0.000 2.664 83 R HA 0.608 4.948 4.340 0.000 0.000 0.260 83 R C -3.237 172.998 176.300 -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 -0.246 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 -0.026 0.000 0.927 85 I N 1.319 121.832 120.570 -0.095 0.000 2.389 85 I HA 0.312 4.482 4.170 0.000 0.000 0.288 85 I C 0.449 176.526 176.117 -0.067 0.000 0.999 85 I CA -1.547 59.689 61.300 -0.107 0.000 1.129 85 I CB 0.796 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 -0.200 177.371 177.584 -0.021 0.000 1.524 86 A CA -0.160 51.858 52.037 -0.032 0.000 1.236 86 A CB -0.372 18.612 19.000 -0.027 0.000 1.173 86 A HN 0.651 nan 8.150 nan 0.000 0.595 87 L N 0.652 121.868 121.223 -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 0.058 0.000 0.991 87 L CA -0.643 54.212 54.840 0.026 0.000 0.818 87 L CB 2.335 44.402 42.059 0.015 0.000 1.321 87 L HN 0.443 nan 8.230 nan 0.000 0.413 88 A N 2.305 125.180 122.820 0.093 0.000 2.414 88 A HA 0.676 4.996 4.320 0.000 0.000 0.306 88 A C -0.687 176.969 177.584 0.120 0.000 1.054 88 A CA -0.667 51.426 52.037 0.094 0.000 0.724 88 A CB 1.597 20.621 19.000 0.041 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.323 120.896 120.500 0.121 0.000 2.698 89 R HA 0.212 4.552 4.340 0.000 0.000 0.266 89 R C 1.126 177.380 176.300 -0.077 0.000 1.026 89 R CA 1.170 57.259 56.100 -0.018 0.000 1.102 89 R CB 0.419 30.727 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 0.178 174.772 174.700 -0.177 0.000 1.019 90 T CA 0.088 62.120 62.100 -0.114 0.000 0.921 90 T CB 0.693 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 0.644 178.110 177.584 -0.196 0.000 1.193 91 A CA -0.149 51.691 52.037 -0.329 0.000 0.713 91 A CB 0.984 19.543 19.000 -0.734 0.000 1.305 91 A HN 0.665 nan 8.150 nan 0.000 0.424 92 V N -1.752 118.049 119.914 -0.188 0.000 3.621 92 V HA 0.352 4.472 4.120 0.000 0.000 0.285 92 V C 0.386 176.452 176.094 -0.048 0.000 1.346 92 V CA 0.976 63.220 62.300 -0.093 0.000 1.104 92 V CB -0.805 30.967 31.823 -0.085 0.000 0.913 92 V HN 1.070 nan 8.190 nan 0.000 0.432 93 S N -0.506 115.169 115.700 -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 -0.794 57.436 58.200 0.050 0.000 0.920 93 S CB 1.640 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 0.001 120.285 120.200 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 0.575 57.061 56.400 0.144 0.000 0.921 94 E CB 0.203 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 1.698 110.570 108.800 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 -0.367 174.385 174.900 -0.246 0.000 0.991 95 G CA -0.595 44.472 45.100 -0.056 0.000 0.653 95 G HN 0.350 nan 8.290 nan 0.000 0.518 96 F N 1.253 121.165 119.950 -0.064 0.000 2.523 96 F HA 0.668 5.195 4.527 0.000 0.000 0.329 96 F C -1.540 174.152 175.800 -0.181 0.000 1.061 96 F CA -2.371 55.565 58.000 -0.106 0.000 0.967 96 F CB 1.321 40.246 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 -0.426 118.677 119.070 0.056 0.000 2.539 98 H HA 0.501 5.057 4.556 0.000 0.000 0.332 98 H C -0.237 175.111 175.328 0.032 0.000 1.031 98 H CA -0.757 55.313 56.048 0.037 0.000 1.206 98 H CB 1.672 31.446 29.762 0.019 0.000 1.446 98 H HN 0.466 nan 8.280 nan 0.000 0.496 99 A N 5.592 128.472 122.820 0.099 0.000 2.331 99 A HA 0.369 4.689 4.320 0.000 0.000 0.283 99 A C -2.296 175.320 177.584 0.054 0.000 1.142 99 A CA -1.544 50.534 52.037 0.068 0.000 0.812 99 A CB 0.082 19.105 19.000 0.037 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 0.841 178.133 177.300 -0.013 0.000 1.195 100 P CA 0.318 63.412 63.100 -0.010 0.000 0.768 100 P CB 0.539 32.198 31.700 -0.068 0.000 0.838 101 T N -0.709 113.836 114.554 -0.015 0.000 3.086 101 T HA 0.355 4.705 4.350 0.000 0.000 0.250 101 T C 0.937 175.625 174.700 -0.020 0.000 1.074 101 T CA 0.570 62.663 62.100 -0.011 0.000 0.988 101 T CB -0.155 68.710 68.868 -0.005 0.000 0.988 101 T HN 0.457 nan 8.240 nan 0.000 0.530 102 G N 0.350 109.129 108.800 -0.035 0.000 3.354 102 G HA2 0.415 4.376 3.960 0.000 0.000 0.174 102 G HA3 0.415 4.376 3.960 0.000 0.000 0.174 102 G C -1.650 173.211 174.900 -0.065 0.000 1.140 102 G CA -0.330 44.748 45.100 -0.036 0.000 0.897 102 G HN 0.233 nan 8.290 nan 0.000 0.685 103 D N 1.066 121.426 120.400 -0.068 0.000 2.373 103 D HA 0.419 5.060 4.640 0.000 0.000 0.227 103 D C -1.412 174.789 176.300 -0.164 0.000 1.091 103 D CA -2.073 51.863 54.000 -0.108 0.000 0.840 103 D CB 2.230 42.999 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 1.815 178.969 177.300 -0.244 0.000 1.149 104 P CA 0.946 63.815 63.100 -0.386 0.000 0.817 104 P CB 0.259 31.409 31.700 -0.917 0.000 0.785 105 M N 0.084 119.522 119.600 -0.270 0.000 2.066 105 M HA -0.141 4.339 4.480 0.000 0.000 0.259 105 M C 2.016 178.381 176.300 0.108 0.000 1.074 105 M CA 1.936 57.181 55.300 -0.093 0.000 1.114 105 M CB -1.558 30.957 32.600 -0.141 0.000 1.306 105 M HN -0.020 nan 8.290 nan 0.000 0.411 106 K N -0.007 120.447 120.400 0.090 0.000 2.152 106 K HA -0.178 4.142 4.320 0.000 0.000 0.206 106 K C 1.448 178.128 176.600 0.134 0.000 1.048 106 K CA 1.307 57.673 56.287 0.132 0.000 0.933 106 K CB -0.170 32.373 32.500 0.072 0.000 0.721 106 K HN 0.317 nan 8.250 nan 0.000 0.447 107 D N -0.837 119.612 120.400 0.081 0.000 2.305 107 D HA 0.017 4.657 4.640 0.000 0.000 0.206 107 D C 0.780 177.150 176.300 0.117 0.000 0.974 107 D CA 0.863 54.911 54.000 0.079 0.000 0.871 107 D CB 0.389 41.190 40.800 0.003 0.000 0.947 107 D HN 0.340 nan 8.370 nan 0.000 0.516 108 G N 0.935 109.820 108.800 0.142 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 0.321 175.191 174.900 -0.049 0.000 1.099 108 G CA 0.452 45.652 45.100 0.166 0.000 0.919 108 G HN 0.384 nan 8.290 nan 0.000 0.496 109 V N -2.811 117.088 119.914 -0.024 0.000 3.103 109 V HA 1.038 5.159 4.120 0.000 0.000 0.318 109 V C 1.415 177.539 176.094 0.051 0.000 1.114 109 V CA 0.131 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 1.490 110.328 108.800 0.063 0.000 2.512 110 G HA2 -0.152 3.809 3.960 0.000 0.000 0.240 110 G HA3 -0.152 3.809 3.960 0.000 0.000 0.240 110 G C -1.436 173.525 174.900 0.101 0.000 1.246 110 G CA 0.075 45.258 45.100 0.138 0.000 0.919 110 G HN 0.953 nan 8.290 nan 0.000 0.577 111 P HA 0.221 nan 4.420 nan 0.000 0.239 111 P C 0.960 178.309 177.300 0.081 0.000 1.184 111 P CA 1.818 64.940 63.100 0.038 0.000 0.760 111 P CB -0.064 31.599 31.700 -0.062 0.000 0.884 112 A N -0.862 122.049 122.820 0.152 0.000 2.387 112 A HA 0.257 4.577 4.320 0.000 0.000 0.234 112 A C 1.024 178.705 177.584 0.161 0.000 1.253 112 A CA -0.071 52.053 52.037 0.145 0.000 0.894 112 A CB -0.345 18.741 19.000 0.143 0.000 0.963 112 A HN 0.074 nan 8.150 nan 0.000 0.508 113 S N 1.628 117.383 115.700 0.092 0.000 2.563 113 S HA 0.290 4.760 4.470 0.000 0.000 0.284 113 S C -0.249 174.423 174.600 0.121 0.000 1.331 113 S CA 0.150 58.358 58.200 0.013 0.000 1.047 113 S CB 0.049 63.223 63.200 -0.043 0.000 0.859 113 S HN 0.635 nan 8.310 nan 0.000 0.514 114 W N 0.570 121.884 121.300 0.023 0.000 3.032 114 W HA 0.691 5.351 4.660 -0.000 0.000 0.335 114 W C -1.821 174.703 176.519 0.009 0.000 1.154 114 W CA -1.086 56.271 57.345 0.020 0.000 1.204 114 W CB 0.212 29.687 29.460 0.025 0.000 1.416 114 W HN 0.222 nan 8.180 nan 0.000 0.521 115 V N 2.549 122.640 119.914 0.295 0.000 2.532 115 V HA 0.463 4.583 4.120 0.000 0.000 0.295 115 V C 0.725 177.039 176.094 0.366 0.000 1.041 115 V CA -0.719 61.682 62.300 0.168 0.000 0.926 115 V CB 1.355 33.232 31.823 0.090 0.000 0.992 115 V HN 0.715 nan 8.190 nan 0.000 0.457 116 A N 5.445 128.420 122.820 0.258 0.000 3.030 116 A HA 0.230 4.550 4.320 0.000 0.000 0.273 116 A C 0.811 178.498 177.584 0.172 0.000 1.841 116 A CA -0.032 52.192 52.037 0.313 0.000 1.479 116 A CB -0.789 18.334 19.000 0.207 0.000 1.048 116 A HN 0.804 nan 8.150 nan 0.000 0.612 117 R N 0.285 120.882 120.500 0.162 0.000 2.738 117 R HA 0.250 4.590 4.340 0.000 0.000 0.275 117 R C 0.131 176.473 176.300 0.070 0.000 1.121 117 R CA -0.437 55.719 56.100 0.092 0.000 1.207 117 R CB 0.519 30.867 30.300 0.080 0.000 1.141 117 R HN 0.614 nan 8.270 nan 0.000 0.571 118 R N 0.666 121.194 120.500 0.047 0.000 2.643 118 R HA -0.056 4.284 4.340 0.000 0.000 0.270 118 R C 0.067 176.382 176.300 0.024 0.000 1.061 118 R CA 0.084 56.206 56.100 0.036 0.000 1.107 118 R CB 0.271 30.589 30.300 0.030 0.000 0.999 118 R HN 0.449 nan 8.270 nan 0.000 0.460 119 D N 3.376 123.786 120.400 0.017 0.000 3.134 119 D HA 0.164 4.805 4.640 0.000 0.000 0.248 119 D C -0.913 175.391 176.300 0.005 0.000 1.273 119 D CA 0.165 54.165 54.000 -0.001 0.000 0.904 119 D CB -0.213 40.582 40.800 -0.009 0.000 1.089 119 D HN 0.250 nan 8.370 nan 0.000 0.478 120 L N 1.000 122.232 121.223 0.015 0.000 2.422 120 L HA 0.501 4.842 4.340 0.000 0.000 0.264 120 L C -2.372 174.517 176.870 0.032 0.000 0.984 120 L CA -2.117 52.738 54.840 0.025 0.000 0.819 120 L CB 2.714 44.792 42.059 0.033 0.000 1.330 120 L HN -0.123 nan 8.230 nan 0.000 0.410 121 P HA 0.119 nan 4.420 nan 0.000 0.276 121 P C -0.930 176.409 177.300 0.065 0.000 1.244 121 P CA -0.467 62.666 63.100 0.055 0.000 0.801 121 P CB 0.684 32.423 31.700 0.064 0.000 1.006 122 E N 1.241 121.483 120.200 0.071 0.000 2.366 122 E HA 0.153 4.503 4.350 0.000 0.000 0.266 122 E C -0.606 176.047 176.600 0.088 0.000 1.015 122 E CA -0.202 56.242 56.400 0.073 0.000 0.906 122 E CB 0.067 29.807 29.700 0.067 0.000 0.979 122 E HN 0.326 nan 8.360 nan 0.000 0.443 123 L N 3.889 125.179 121.223 0.111 0.000 2.334 123 L HA 0.290 4.630 4.340 0.000 0.000 0.275 123 L C 0.415 177.367 176.870 0.137 0.000 1.036 123 L CA -1.168 53.748 54.840 0.128 0.000 0.807 123 L CB 1.057 43.236 42.059 0.199 0.000 1.231 123 L HN 0.650 nan 8.230 nan 0.000 0.438 124 D N 1.150 121.607 120.400 0.095 0.000 2.398 124 D HA 0.058 4.698 4.640 0.000 0.000 0.264 124 D C 1.291 177.641 176.300 0.083 0.000 1.263 124 D CA -0.132 53.915 54.000 0.079 0.000 1.037 124 D CB 0.431 41.283 40.800 0.085 0.000 1.101 124 D HN 0.564 nan 8.370 nan 0.000 0.551 125 G N -1.892 106.891 108.800 -0.030 0.000 2.470 125 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 125 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 125 G C 1.132 175.887 174.900 -0.240 0.000 1.121 125 G CA 0.808 45.835 45.100 -0.122 0.000 0.766 125 G HN 0.652 nan 8.290 nan 0.000 0.553 126 H N -1.356 117.644 119.070 -0.117 0.000 2.595 126 H HA 0.341 4.897 4.556 0.000 0.000 0.265 126 H C 1.976 176.900 175.328 -0.672 0.000 0.953 126 H CA 0.366 56.223 56.048 -0.318 0.000 1.197 126 H CB 0.773 30.352 29.762 -0.305 0.000 1.438 126 H HN 0.387 nan 8.280 nan 0.000 0.531 127 G N 0.387 108.792 108.800 -0.658 0.000 2.148 127 G HA2 -0.205 3.755 3.960 0.000 0.000 0.203 127 G HA3 -0.205 3.755 3.960 0.000 0.000 0.203 127 G C -0.508 174.139 174.900 -0.421 0.000 0.993 127 G CA -0.464 44.118 45.100 -0.863 0.000 0.661 127 G HN 0.348 nan 8.290 nan 0.000 0.518 128 H N 0.346 119.370 119.070 -0.078 0.000 2.502 128 H HA 0.451 5.007 4.556 0.000 0.000 0.338 128 H C 0.431 175.756 175.328 -0.006 0.000 1.155 128 H CA -1.095 54.935 56.048 -0.030 0.000 1.237 128 H CB 0.653 30.410 29.762 -0.007 0.000 1.534 128 H HN 0.105 nan 8.280 nan 0.000 0.523 129 N N 1.661 120.437 118.700 0.127 0.000 2.365 129 N HA -0.086 4.654 4.740 0.000 0.000 0.265 129 N C 1.369 176.923 175.510 0.073 0.000 1.288 129 N CA 0.240 53.338 53.050 0.079 0.000 0.869 129 N CB 0.834 39.349 38.487 0.047 0.000 1.071 129 N HN 0.605 nan 8.380 nan 0.000 0.480 130 K N 2.716 123.165 120.400 0.081 0.000 2.063 130 K HA -0.025 4.295 4.320 0.000 0.000 0.208 130 K C 0.104 176.741 176.600 0.061 0.000 1.048 130 K CA 1.054 57.387 56.287 0.076 0.000 0.928 130 K CB 0.162 32.712 32.500 0.083 0.000 0.713 130 K HN 0.535 nan 8.250 nan 0.000 0.442 131 I N 1.278 121.904 120.570 0.093 0.000 2.441 131 I HA 0.266 4.436 4.170 0.000 0.000 0.295 131 I C -0.699 175.463 176.117 0.074 0.000 0.994 131 I CA -0.790 60.590 61.300 0.133 0.000 1.144 131 I CB 1.957 40.117 38.000 0.268 0.000 1.314 131 I HN 0.018 nan 8.210 nan 0.000 0.445 132 K N 6.126 126.494 120.400 -0.054 0.000 2.502 132 K HA 0.475 4.795 4.320 0.000 0.000 0.257 132 K C -2.762 173.459 176.600 -0.632 0.000 0.938 132 K CA -1.737 54.341 56.287 -0.348 0.000 0.819 132 K CB 2.693 34.996 32.500 -0.329 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 0.223 177.206 177.300 -0.527 0.000 1.216 133 P CA 0.031 62.401 63.100 -1.217 0.000 0.776 133 P CB 0.600 31.551 31.700 -1.248 0.000 0.881 134 M N 3.104 122.526 119.600 -0.295 0.000 2.279 134 M HA -0.193 4.287 4.480 0.000 0.000 0.264 134 M C 1.934 178.166 176.300 -0.113 0.000 1.062 134 M CA 1.748 56.957 55.300 -0.151 0.000 1.099 134 M CB -0.279 32.313 32.600 -0.013 0.000 1.394 134 M HN 0.309 nan 8.290 nan 0.000 0.426 135 K N -0.118 120.204 120.400 -0.130 0.000 2.160 135 K HA -0.142 4.178 4.320 0.000 0.000 0.206 135 K C 1.254 177.790 176.600 -0.106 0.000 1.047 135 K CA 1.744 57.977 56.287 -0.091 0.000 0.930 135 K CB -0.389 32.056 32.500 -0.091 0.000 0.720 135 K HN 0.337 nan 8.250 nan 0.000 0.450 136 A N 0.500 123.214 122.820 -0.175 0.000 2.387 136 A HA 0.452 4.772 4.320 0.000 0.000 0.234 136 A C 0.667 178.153 177.584 -0.163 0.000 1.253 136 A CA 0.048 51.985 52.037 -0.166 0.000 0.894 136 A CB 0.234 19.105 19.000 -0.215 0.000 0.963 136 A HN 0.383 nan 8.150 nan 0.000 0.508 137 A N 0.858 123.581 122.820 -0.162 0.000 2.540 137 A HA 0.644 4.964 4.320 0.000 0.000 0.340 137 A C 0.602 178.209 177.584 0.037 0.000 1.424 137 A CA 0.099 52.032 52.037 -0.174 0.000 0.940 137 A CB -0.574 18.164 19.000 -0.436 0.000 1.149 137 A HN 1.090 nan 8.150 nan 0.000 0.505 138 A N 1.846 124.696 122.820 0.050 0.000 2.526 138 A HA 0.451 4.771 4.320 0.000 0.000 0.267 138 A C 1.515 179.229 177.584 0.217 0.000 1.095 138 A CA 0.875 52.971 52.037 0.098 0.000 0.775 138 A CB -0.857 18.169 19.000 0.044 0.000 1.036 138 A HN 2.532 nan 8.150 nan 0.000 0.510 139 G N 1.282 110.203 108.800 0.202 0.000 2.134 139 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 139 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 139 G C -0.227 174.810 174.900 0.228 0.000 0.993 139 G CA -0.024 45.173 45.100 0.162 0.000 0.669 139 G HN 0.606 nan 8.290 nan 0.000 0.519 140 F N 2.465 122.495 119.950 0.133 0.000 2.422 140 F HA 0.782 5.309 4.527 0.000 0.000 0.333 140 F C 0.830 176.761 175.800 0.219 0.000 1.095 140 F CA -0.372 57.719 58.000 0.152 0.000 1.038 140 F CB 1.333 40.357 39.000 0.040 0.000 1.156 140 F HN 0.386 nan 8.300 nan 0.000 0.483 141 H N -0.103 119.034 119.070 0.111 0.000 3.042 141 H HA 0.413 4.969 4.556 0.000 0.000 0.346 141 H C -1.583 173.782 175.328 0.063 0.000 1.294 141 H CA -1.197 54.894 56.048 0.073 0.000 1.141 141 H CB 0.385 30.160 29.762 0.022 0.000 1.872 141 H HN 0.273 nan 8.280 nan 0.000 0.541 142 V N 2.840 122.804 119.914 0.084 0.000 2.446 142 V HA 0.003 4.123 4.120 0.000 0.000 0.276 142 V C 1.445 177.544 176.094 0.009 0.000 1.030 142 V CA 0.902 63.215 62.300 0.022 0.000 1.033 142 V CB 0.515 32.375 31.823 0.061 0.000 0.993 142 V HN 0.912 nan 8.190 nan 0.000 0.477 143 S N 3.110 118.761 115.700 -0.082 0.000 2.503 143 S HA 0.560 5.030 4.470 0.000 0.000 0.215 143 S C 0.567 175.168 174.600 0.003 0.000 1.003 143 S CA 0.317 58.492 58.200 -0.042 0.000 0.910 143 S CB 0.463 63.575 63.200 -0.147 0.000 0.790 143 S HN 1.172 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 0.014 0.000 1.075 144 A CA -0.241 51.802 52.037 0.009 0.000 0.680 144 A CB 0.529 19.530 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 0.018 0.000 2.760 145 G HA2 0.249 4.209 3.960 0.000 0.000 0.246 145 G HA3 0.249 4.209 3.960 0.000 0.000 0.246 145 G C -0.280 174.636 174.900 0.027 0.000 1.359 145 G CA 0.096 45.209 45.100 0.021 0.000 0.861 145 G HN 1.760 nan 8.290 nan 0.000 0.541 146 K N 0.490 120.907 120.400 0.029 0.000 2.349 146 K HA 0.338 4.658 4.320 0.000 0.000 0.288 146 K C 0.594 177.218 176.600 0.040 0.000 1.058 146 K CA -0.285 56.022 56.287 0.033 0.000 0.953 146 K CB 0.463 32.982 32.500 0.032 0.000 0.997 146 K HN 0.642 nan 8.250 nan 0.000 0.477 147 N N 6.194 124.919 118.700 0.043 0.000 2.431 147 N HA 0.061 4.801 4.740 0.000 0.000 0.265 147 N C -1.891 173.650 175.510 0.052 0.000 1.184 147 N CA -1.796 51.284 53.050 0.051 0.000 0.943 147 N CB 1.047 39.566 38.487 0.053 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 0.446 177.783 177.300 0.060 0.000 1.151 148 P CA 0.640 63.776 63.100 0.061 0.000 0.828 148 P CB 0.167 31.911 31.700 0.073 0.000 0.788 149 I N 0.416 121.026 120.570 0.065 0.000 3.085 149 I HA -0.063 4.107 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 1.606 62.943 61.300 0.063 0.000 1.396 149 I CB -0.859 37.180 38.000 0.064 0.000 1.385 149 I HN 0.267 nan 8.210 nan 0.000 0.533 150 G N 4.970 113.797 108.800 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 0.188 175.106 174.900 0.029 0.000 0.997 150 G CA -0.651 44.469 45.100 0.034 0.000 0.640 150 G HN 0.438 nan 8.290 nan 0.000 0.496 151 L N 2.894 124.138 121.223 0.035 0.000 2.426 151 L HA 0.369 4.709 4.340 0.000 0.000 0.271 151 L C -1.504 175.381 176.870 0.024 0.000 1.169 151 L CA -1.794 53.065 54.840 0.031 0.000 0.836 151 L CB 0.580 42.664 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 2.484 122.371 119.914 -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 -0.562 61.705 62.300 -0.054 0.000 0.861 153 V CB 1.173 32.961 31.823 -0.057 0.000 0.985 153 V HN 0.462 nan 8.190 nan 0.000 0.436 154 R N 2.450 122.911 120.500 -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 1.748 32.080 30.300 0.053 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 1.064 175.922 174.900 -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 -0.369 118.918 119.300 -0.022 0.000 2.409 156 C HA -0.056 4.404 4.460 0.000 0.000 0.284 156 C C 1.708 176.754 174.990 0.094 0.000 1.354 156 C CA 0.988 60.037 59.018 0.051 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 0.695 121.139 120.400 0.073 0.000 2.336 157 D HA 0.036 4.676 4.640 0.000 0.000 0.229 157 D C 1.160 177.498 176.300 0.063 0.000 1.061 157 D CA 0.018 54.057 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 -1.231 120.042 121.223 0.083 0.000 4.291 158 L HA -0.245 4.095 4.340 0.000 0.000 0.413 158 L C -0.103 176.793 176.870 0.043 0.000 1.162 158 L CA 0.447 55.342 54.840 0.092 0.000 0.961 158 L CB -1.832 40.278 42.059 0.084 0.000 2.095 158 L HN 0.124 nan 8.230 nan 0.000 0.838 159 E N 0.350 120.558 120.200 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 1.359 31.050 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 0.588 176.587 176.117 -0.197 0.000 1.080 160 I CA 0.263 61.491 61.300 -0.121 0.000 1.404 160 I CB 1.304 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 4.799 127.415 122.820 -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 -1.281 0.000 0.933 161 A HN 0.851 nan 8.150 nan 0.000 0.479 162 G N -0.417 108.225 108.800 -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 -1.692 173.161 174.900 -0.077 0.000 1.260 162 G CA -0.089 44.930 45.100 -0.135 0.000 0.853 162 G HN 0.683 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 -0.978 175.639 176.600 0.029 0.000 0.933 163 K CA -0.899 55.389 56.287 0.000 0.000 0.806 163 K CB 2.467 34.969 32.500 0.002 0.000 1.301 163 K HN 0.422 nan 8.250 nan 0.000 0.432 164 V N 2.958 122.899 119.914 0.045 0.000 2.529 164 V HA 0.029 4.149 4.120 0.000 0.000 0.292 164 V C 0.908 177.042 176.094 0.067 0.000 1.028 164 V CA -0.127 62.215 62.300 0.070 0.000 1.074 164 V CB 0.791 32.661 31.823 0.078 0.000 0.958 164 V HN 0.757 nan 8.190 nan 0.000 0.481 165 V N -0.419 119.544 119.914 0.082 0.000 3.346 165 V HA 0.580 4.700 4.120 0.000 0.000 0.309 165 V C -0.027 176.122 176.094 0.092 0.000 1.457 165 V CA 0.056 62.401 62.300 0.074 0.000 1.069 165 V CB 0.289 32.150 31.823 0.064 0.000 0.944 165 V HN 0.825 nan 8.190 nan 0.000 0.449 166 D N -0.762 119.714 120.400 0.127 0.000 2.993 166 D HA 0.430 5.070 4.640 0.000 0.000 0.284 166 D C -1.781 174.651 176.300 0.220 0.000 1.172 166 D CA -0.341 53.745 54.000 0.144 0.000 0.729 166 D CB 1.656 42.535 40.800 0.131 0.000 1.270 166 D HN 0.131 nan 8.370 nan 0.000 0.436 167 I N 1.330 122.020 120.570 0.199 0.000 2.436 167 I HA 0.373 4.543 4.170 0.000 0.000 0.289 167 I C -0.718 175.561 176.117 0.269 0.000 1.010 167 I CA -0.665 60.785 61.300 0.250 0.000 1.098 167 I CB 1.471 39.567 38.000 0.161 0.000 1.266 167 I HN 0.210 nan 8.210 nan 0.000 0.434 168 W N 7.340 128.693 121.300 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 56.746 57.345 0.081 0.000 1.322 168 W CB 1.018 30.558 29.460 0.134 0.000 1.251 168 W HN 0.159 nan 8.180 nan 0.000 0.439 169 V N 0.939 120.921 119.914 0.114 0.000 2.837 169 V HA 0.470 4.590 4.120 0.000 0.000 0.310 169 V C -0.179 175.921 176.094 0.009 0.000 1.059 169 V CA -0.877 61.449 62.300 0.043 0.000 1.004 169 V CB 2.002 33.772 31.823 -0.089 0.000 1.045 169 V HN 0.451 nan 8.190 nan 0.000 0.465 170 D N 2.771 123.195 120.400 0.039 0.000 2.396 170 D HA 0.255 4.895 4.640 0.000 0.000 0.225 170 D C 0.964 177.271 176.300 0.012 0.000 1.121 170 D CA -0.403 53.622 54.000 0.042 0.000 0.853 170 D CB 1.383 42.225 40.800 0.070 0.000 1.043 170 D HN 0.488 nan 8.370 nan 0.000 0.500 171 I N 5.560 126.094 120.570 -0.060 0.000 2.133 171 I HA -0.127 4.043 4.170 0.000 0.000 0.238 171 I C -0.623 175.595 176.117 0.169 0.000 1.074 171 I CA 0.757 62.029 61.300 -0.047 0.000 1.342 171 I CB -2.334 35.599 38.000 -0.112 0.000 1.053 171 I HN 0.417 nan 8.210 nan 0.000 0.404 172 P HA -0.141 nan 4.420 nan 0.000 0.219 172 P C 1.099 178.468 177.300 0.115 0.000 1.146 172 P CA 1.469 64.646 63.100 0.127 0.000 0.808 172 P CB -0.080 31.674 31.700 0.091 0.000 0.779 173 E N -0.993 119.271 120.200 0.106 0.000 2.498 173 E HA 0.064 4.414 4.350 0.000 0.000 0.203 173 E C -0.208 176.455 176.600 0.105 0.000 1.013 173 E CA -0.178 56.273 56.400 0.085 0.000 0.927 173 E CB -0.033 29.702 29.700 0.058 0.000 1.012 173 E HN 0.272 nan 8.360 nan 0.000 0.482 174 Q N 0.556 120.462 119.800 0.178 0.000 2.423 174 Q HA -0.206 4.134 4.340 0.000 0.000 0.368 174 Q C -0.559 175.535 176.000 0.157 0.000 1.371 174 Q CA 0.770 56.730 55.803 0.263 0.000 1.106 174 Q CB -1.064 27.775 28.738 0.169 0.000 1.263 174 Q HN 0.348 nan 8.270 nan 0.000 0.325 175 M N 0.038 119.722 119.600 0.140 0.000 2.421 175 M HA 0.548 5.028 4.480 0.000 0.000 0.287 175 M C -1.137 175.212 176.300 0.082 0.000 1.183 175 M CA -0.443 54.908 55.300 0.084 0.000 0.916 175 M CB 2.135 34.767 32.600 0.053 0.000 1.701 175 M HN 0.345 nan 8.290 nan 0.000 0.470 176 A N 3.519 126.379 122.820 0.066 0.000 2.347 176 A HA 0.435 4.755 4.320 0.000 0.000 0.287 176 A C 0.454 178.053 177.584 0.025 0.000 1.199 176 A CA -0.197 51.884 52.037 0.074 0.000 0.851 176 A CB 0.231 19.273 19.000 0.069 0.000 1.118 176 A HN 1.002 nan 8.150 nan 0.000 0.525 177 R N 1.314 121.839 120.500 0.041 0.000 2.121 177 R HA 0.248 4.588 4.340 0.000 0.000 0.206 177 R C -0.784 175.292 176.300 -0.373 0.000 1.094 177 R CA 0.931 56.938 56.100 -0.155 0.000 1.055 177 R CB 0.236 30.493 30.300 -0.072 0.000 0.964 177 R HN 0.684 nan 8.270 nan 0.000 0.473 178 F N 0.082 120.075 119.950 0.072 0.000 2.613 178 F HA 0.432 4.959 4.527 0.000 0.000 0.310 178 F C -0.420 175.418 175.800 0.063 0.000 1.085 178 F CA -0.899 57.108 58.000 0.011 0.000 0.945 178 F CB 1.450 40.369 39.000 -0.135 0.000 1.298 178 F HN -0.276 nan 8.300 nan 0.000 0.455 179 L N 1.706 123.080 121.223 0.251 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 -0.565 54.393 54.840 0.196 0.000 0.804 179 L CB 1.649 43.795 42.059 0.146 0.000 1.195 179 L HN 0.666 nan 8.230 nan 0.000 0.428 180 E N 2.611 122.905 120.200 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 55.884 56.400 0.082 0.000 0.843 180 E CB 1.471 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 4.033 123.987 119.914 0.067 0.000 2.680 181 V HA 0.275 4.395 4.120 0.000 0.000 0.309 181 V C -0.356 175.769 176.094 0.052 0.000 1.052 181 V CA -0.841 61.504 62.300 0.075 0.000 0.908 181 V CB 1.754 33.646 31.823 0.115 0.000 1.001 181 V HN 0.758 nan 8.190 nan 0.000 0.431 182 E N 3.392 123.614 120.200 0.036 0.000 2.146 182 E HA 0.522 4.872 4.350 0.000 0.000 0.282 182 E C -1.060 175.539 176.600 -0.002 0.000 0.989 182 E CA -0.400 56.012 56.400 0.020 0.000 0.799 182 E CB 1.196 30.907 29.700 0.019 0.000 1.088 182 E HN 0.525 nan 8.360 nan 0.000 0.397 183 L N 3.509 124.732 121.223 -0.001 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 -0.276 54.553 54.840 -0.018 0.000 0.804 183 L CB 0.497 42.559 42.059 0.005 0.000 1.181 183 L HN 0.562 nan 8.230 nan 0.000 0.469 184 K N 0.628 121.011 120.400 -0.029 0.000 2.211 184 K HA -0.196 4.124 4.320 0.000 0.000 0.204 184 K C 1.118 177.711 176.600 -0.013 0.000 1.047 184 K CA 1.947 58.220 56.287 -0.023 0.000 0.935 184 K CB -0.019 32.466 32.500 -0.025 0.000 0.728 184 K HN 0.746 nan 8.250 nan 0.000 0.452 185 D N -1.480 118.915 120.400 -0.009 0.000 2.339 185 D HA 0.091 4.731 4.640 0.000 0.000 0.217 185 D C 1.081 177.377 176.300 -0.005 0.000 1.050 185 D CA 0.602 54.598 54.000 -0.006 0.000 0.856 185 D CB 0.239 41.035 40.800 -0.005 0.000 0.922 185 D HN 0.378 nan 8.370 nan 0.000 0.518 186 G N 0.116 108.913 108.800 -0.004 0.000 2.175 186 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 186 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 186 G C 0.402 175.303 174.900 0.001 0.000 0.982 186 G CA 0.405 45.504 45.100 -0.001 0.000 0.641 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.132 115.567 115.700 -0.002 0.000 2.652 187 S HA 0.815 5.285 4.470 0.000 0.000 0.270 187 S C 0.167 174.768 174.600 0.001 0.000 1.243 187 S CA 0.659 58.856 58.200 -0.004 0.000 0.999 187 S CB 2.043 65.235 63.200 -0.014 0.000 0.973 187 S HN 1.597 nan 8.310 nan 0.000 0.544 188 T N -0.718 113.834 114.554 -0.002 0.000 2.916 188 T HA 0.770 5.120 4.350 0.000 0.000 0.292 188 T C -0.835 173.842 174.700 -0.037 0.000 1.055 188 T CA -1.131 60.970 62.100 0.002 0.000 1.009 188 T CB 1.309 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 0.898 121.376 120.500 -0.037 0.000 2.837 189 R HA 0.566 4.906 4.340 0.000 0.000 0.271 189 R C -0.795 175.420 176.300 -0.142 0.000 0.993 189 R CA -0.953 55.087 56.100 -0.100 0.000 0.931 189 R CB 1.885 32.157 30.300 -0.047 0.000 1.206 189 R HN 0.654 nan 8.270 nan 0.000 0.474 190 L N 2.186 123.246 121.223 -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 -0.728 53.912 54.840 -0.334 0.000 0.804 190 L CB 0.887 42.451 42.059 -0.825 0.000 1.203 190 L HN 0.266 nan 8.230 nan 0.000 0.440 191 L N 4.343 125.627 121.223 0.103 0.000 2.376 191 L HA 0.414 4.754 4.340 0.000 0.000 0.275 191 L C -2.296 174.719 176.870 0.241 0.000 0.987 191 L CA -1.835 53.095 54.840 0.151 0.000 0.828 191 L CB 2.737 44.870 42.059 0.123 0.000 1.249 191 L HN 0.275 nan 8.230 nan 0.000 0.409 192 P HA 0.020 nan 4.420 nan 0.000 0.268 192 P C 0.508 177.746 177.300 -0.103 0.000 1.204 192 P CA -0.373 62.652 63.100 -0.126 0.000 0.768 192 P CB 0.755 32.377 31.700 -0.130 0.000 0.842 193 M N 3.109 122.596 119.600 -0.188 0.000 2.202 193 M HA -0.182 4.298 4.480 0.000 0.000 0.262 193 M C 1.415 177.679 176.300 -0.061 0.000 1.063 193 M CA 2.000 57.250 55.300 -0.084 0.000 1.097 193 M CB -1.150 31.388 32.600 -0.103 0.000 1.382 193 M HN 0.302 nan 8.290 nan 0.000 0.413 194 Q N -1.492 118.251 119.800 -0.095 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 -0.032 0.000 0.958 194 Q CA 0.737 56.503 55.803 -0.061 0.000 0.932 194 Q CB 0.073 28.764 28.738 -0.079 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 -0.024 0.000 2.596 195 M HA 0.269 4.749 4.480 0.000 0.000 0.364 195 M C -0.574 175.738 176.300 0.020 0.000 1.158 195 M CA -0.075 55.222 55.300 -0.005 0.000 0.940 195 M CB 0.708 33.299 32.600 -0.015 0.000 1.388 195 M HN -0.075 nan 8.290 nan 0.000 0.522 196 V N -2.204 117.729 119.914 0.032 0.000 2.925 196 V HA 0.609 4.729 4.120 0.000 0.000 0.311 196 V C -0.685 175.451 176.094 0.070 0.000 1.104 196 V CA -0.980 61.358 62.300 0.064 0.000 0.954 196 V CB 3.026 34.893 31.823 0.073 0.000 1.022 196 V HN 0.180 nan 8.190 nan 0.000 0.427 197 K N 2.668 123.129 120.400 0.102 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 0.093 0.000 1.048 197 K CA -0.561 55.781 56.287 0.091 0.000 0.898 197 K CB 1.762 34.323 32.500 0.101 0.000 1.128 197 K HN 0.757 nan 8.250 nan 0.000 0.460 198 V N 5.180 125.134 119.914 0.067 0.000 2.439 198 V HA 0.070 4.190 4.120 0.000 0.000 0.271 198 V C 0.457 176.582 176.094 0.052 0.000 1.040 198 V CA -0.127 62.211 62.300 0.063 0.000 1.002 198 V CB 0.787 32.641 31.823 0.052 0.000 1.000 198 V HN 0.769 nan 8.190 nan 0.000 0.477 199 Q N 2.476 122.308 119.800 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 0.039 0.000 0.978 199 Q CB 1.279 30.041 28.738 0.040 0.000 1.245 199 Q HN 0.798 nan 8.270 nan 0.000 0.513 200 S N -0.082 115.633 115.700 0.025 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 0.026 0.000 2.143 201 N HA 0.156 4.897 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 -1.605 118.920 120.500 0.042 0.000 2.728 202 R HA 0.602 4.942 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 -0.868 55.264 56.100 0.053 0.000 0.876 202 R CB 0.746 31.083 30.300 0.063 0.000 1.259 202 R HN -0.195 nan 8.270 nan 0.000 0.468 203 V N 1.650 121.611 119.914 0.079 0.000 2.378 203 V HA 0.320 4.440 4.120 0.000 0.000 0.288 203 V C -0.944 175.228 176.094 0.130 0.000 1.016 203 V CA -0.645 61.715 62.300 0.100 0.000 0.840 203 V CB 1.039 32.914 31.823 0.086 0.000 0.994 203 V HN 0.744 nan 8.190 nan 0.000 0.431 204 H N 3.850 122.956 119.070 0.060 0.000 2.467 204 H HA 0.672 5.229 4.556 0.000 0.000 0.326 204 H C -0.892 174.492 175.328 0.093 0.000 1.094 204 H CA -0.370 55.720 56.048 0.070 0.000 1.253 204 H CB 1.694 31.486 29.762 0.049 0.000 1.439 204 H HN 0.405 nan 8.280 nan 0.000 0.479 205 V N 6.644 126.391 119.914 -0.278 0.000 2.326 205 V HA 0.076 4.196 4.120 0.000 0.000 0.281 205 V C 1.057 177.040 176.094 -0.185 0.000 1.015 205 V CA -0.615 61.632 62.300 -0.087 0.000 0.823 205 V CB 1.108 32.996 31.823 0.109 0.000 1.009 205 V HN 0.939 nan 8.190 nan 0.000 0.436 206 N N 3.699 122.390 118.700 -0.016 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 0.010 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 0.081 4.401 4.320 0.000 0.000 0.217 207 A C 1.066 178.606 177.584 -0.074 0.000 1.175 207 A CA 0.704 52.710 52.037 -0.052 0.000 0.627 207 A CB -0.121 18.835 19.000 -0.072 0.000 0.815 207 A HN 0.219 nan 8.150 nan 0.000 0.443 208 L N 0.846 122.010 121.223 -0.099 0.000 2.329 208 L HA 0.373 4.713 4.340 0.000 0.000 0.279 208 L C 0.076 177.002 176.870 0.095 0.000 1.014 208 L CA -0.737 54.039 54.840 -0.107 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 1.213 176.016 174.600 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 64.866 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 0.232 0.000 2.381 210 S HA -0.308 4.162 4.470 0.000 0.000 0.230 210 S C 1.421 176.162 174.600 0.234 0.000 1.052 210 S CA 1.697 59.969 58.200 0.121 0.000 1.068 210 S CB -1.186 61.994 63.200 -0.034 0.000 0.918 210 S HN 0.937 nan 8.310 nan 0.000 0.448 211 D N 1.379 121.882 120.400 0.172 0.000 2.378 211 D HA -0.070 4.570 4.640 0.000 0.000 0.222 211 D C 1.544 177.956 176.300 0.187 0.000 0.980 211 D CA 0.608 54.693 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 -1.237 120.145 121.223 0.265 0.000 2.693 212 L HA 0.185 4.525 4.340 0.000 0.000 0.235 212 L C 1.508 178.536 176.870 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 0.719 120.723 119.950 0.090 0.000 2.234 213 F HA -0.162 4.365 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 59.273 58.000 0.054 0.000 1.340 213 F CB -0.515 38.498 39.000 0.022 0.000 1.031 213 F HN 0.072 nan 8.300 nan 0.000 0.500 214 A N -0.004 122.923 122.820 0.178 0.000 1.972 214 A HA -0.048 4.272 4.320 0.000 0.000 0.219 214 A C 2.542 180.100 177.584 -0.044 0.000 1.169 214 A CA 1.625 53.695 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 -0.277 108.498 108.800 -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 0.699 175.183 174.900 -0.693 0.000 1.130 215 G CA 0.106 45.102 45.100 -0.173 0.000 0.784 215 G HN 0.492 nan 8.290 nan 0.000 0.543 216 I N 2.927 123.060 120.570 -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 59.455 61.300 -0.840 0.000 1.420 216 I CB 0.521 38.302 38.000 -0.366 0.000 1.368 216 I HN 0.003 nan 8.210 nan 0.000 0.556 217 P HA 0.014 nan 4.420 nan 0.000 0.266 217 P C -0.259 176.871 177.300 -0.284 0.000 1.195 217 P CA -0.118 62.772 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 0.285 114.703 114.554 -0.228 0.000 2.918 218 T HA 0.660 5.010 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 -0.192 0.000 1.041 218 T CB 0.495 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 -0.189 120.271 120.570 -0.183 0.000 2.428 219 I HA 0.430 4.600 4.170 0.000 0.000 0.296 219 I C 1.359 177.419 176.117 -0.097 0.000 0.985 219 I CA -1.283 59.920 61.300 -0.161 0.000 1.260 219 I CB 1.435 39.318 38.000 -0.194 0.000 1.389 219 I HN 0.787 nan 8.210 nan 0.000 0.484 220 K N 2.885 123.238 120.400 -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 0.869 57.125 56.287 -0.051 0.000 0.945 220 K CB -0.193 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 1.301 116.997 115.700 -0.007 0.000 2.472 221 S HA 0.314 4.784 4.470 0.000 0.000 0.303 221 S C -2.191 172.447 174.600 0.062 0.000 1.099 221 S CA -1.780 56.432 58.200 0.019 0.000 1.077 221 S CB 1.751 64.964 63.200 0.022 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 0.687 178.093 177.300 0.177 0.000 1.167 222 P CA 0.757 63.931 63.100 0.123 0.000 0.763 222 P CB -0.253 31.486 31.700 0.064 0.000 0.835 223 T N -4.330 110.279 114.554 0.091 0.000 3.200 223 T HA 0.362 4.712 4.350 0.000 0.000 0.284 223 T C 0.099 174.778 174.700 -0.034 0.000 1.009 223 T CA -0.384 61.665 62.100 -0.086 0.000 0.907 223 T CB 0.209 69.011 68.868 -0.110 0.000 1.120 223 T HN 0.012 nan 8.240 nan 0.000 0.534 224 E N 0.595 120.946 120.200 0.252 0.000 2.390 224 E HA 0.564 4.914 4.350 0.000 0.000 0.280 224 E C -1.624 175.139 176.600 0.271 0.000 0.992 224 E CA -1.123 55.430 56.400 0.255 0.000 0.790 224 E CB 2.942 32.703 29.700 0.103 0.000 1.248 224 E HN 0.169 nan 8.360 nan 0.000 0.447 225 V N -0.762 119.259 119.914 0.178 0.000 2.789 225 V HA 0.693 4.813 4.120 0.000 0.000 0.311 225 V C -0.019 176.073 176.094 -0.005 0.000 1.073 225 V CA -0.963 61.314 62.300 -0.039 0.000 0.921 225 V CB 1.455 33.147 31.823 -0.219 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 1.009 175.699 174.700 -0.016 0.000 1.025 226 T CA -0.759 61.332 62.100 -0.016 0.000 1.039 226 T CB 1.651 70.502 68.868 -0.027 0.000 1.068 226 T HN 0.445 nan 8.240 nan 0.000 0.497 227 L N 0.587 121.817 121.223 0.012 0.000 2.081 227 L HA -0.084 4.256 4.340 0.000 0.000 0.212 227 L C 2.513 179.392 176.870 0.014 0.000 1.080 227 L CA 1.093 55.949 54.840 0.027 0.000 0.754 227 L CB -0.746 41.334 42.059 0.034 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 -0.011 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 -0.137 0.000 1.077 228 L CA 1.770 56.583 54.840 -0.046 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 -0.828 119.286 120.200 -0.145 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 -0.165 0.000 0.988 229 E CA 0.927 57.204 56.400 -0.204 0.000 0.834 229 E CB -0.080 29.494 29.700 -0.211 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 1.452 178.086 176.600 0.056 0.000 0.989 230 E CA 1.223 57.643 56.400 0.033 0.000 0.800 230 E CB -0.019 29.758 29.700 0.127 0.000 0.746 230 E HN 0.161 nan 8.360 nan 0.000 0.452 231 D N 0.323 120.746 120.400 0.038 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 0.102 0.000 0.831 231 D CB 0.141 41.039 40.800 0.163 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 -0.105 0.000 2.211 232 K HA -0.031 4.289 4.320 0.000 0.000 0.203 232 K C 1.959 178.509 176.600 -0.083 0.000 1.050 232 K CA 0.608 56.723 56.287 -0.288 0.000 0.945 232 K CB 0.158 32.261 32.500 -0.663 0.000 0.732 232 K HN 0.243 nan 8.250 nan 0.000 0.451 233 I N 0.124 120.657 120.570 -0.061 0.000 2.270 233 I HA -0.266 3.904 4.170 0.000 0.000 0.239 233 I C 2.325 178.506 176.117 0.107 0.000 1.080 233 I CA 0.647 61.940 61.300 -0.011 0.000 1.383 233 I CB -0.294 37.667 38.000 -0.066 0.000 1.097 233 I HN 0.182 nan 8.210 nan 0.000 0.420 234 C N 1.180 120.553 119.300 0.122 0.000 2.413 234 C HA -0.142 4.318 4.460 0.000 0.000 0.276 234 C C 2.969 178.028 174.990 0.115 0.000 1.236 234 C CA 1.040 60.126 59.018 0.114 0.000 1.735 234 C CB -1.843 25.957 27.740 0.100 0.000 2.031 234 C HN 0.698 nan 8.230 nan 0.000 0.474 235 G N -0.955 107.934 108.800 0.149 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 1.397 176.403 174.900 0.176 0.000 1.198 235 G CA 1.370 46.580 45.100 0.182 0.000 0.780 235 G HN 0.583 nan 8.290 nan 0.000 0.565 236 Y N 1.049 121.389 120.300 0.067 0.000 2.128 236 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 236 Y C 2.965 178.867 175.900 0.003 0.000 1.154 236 Y CA 2.045 60.167 58.100 0.037 0.000 1.149 236 Y CB -0.377 38.074 38.460 -0.014 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.315 120.313 119.914 0.141 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 -0.062 0.000 1.051 237 V CA 1.716 64.020 62.300 0.007 0.000 1.036 237 V CB -1.559 30.285 31.823 0.034 0.000 0.654 237 V HN 0.586 nan 8.190 nan 0.000 0.451 238 A N 0.678 123.488 122.820 -0.018 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 -0.054 0.000 1.181 238 A CA 1.916 53.937 52.037 -0.027 0.000 0.623 238 A CB -1.261 17.741 19.000 0.003 0.000 0.818 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.720 108.053 108.800 -0.046 0.000 2.470 239 G HA2 0.033 3.993 3.960 0.000 0.000 0.220 239 G HA3 0.033 3.993 3.960 0.000 0.000 0.220 239 G C 1.422 176.293 174.900 -0.049 0.000 1.121 239 G CA 1.211 46.307 45.100 -0.006 0.000 0.766 239 G HN 0.720 nan 8.290 nan 0.000 0.553 240 G N 1.065 109.782 108.800 -0.137 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 1.756 176.600 174.900 -0.093 0.000 1.146 240 G CA 0.699 45.720 45.100 -0.131 0.000 0.769 240 G HN 0.440 nan 8.290 nan 0.000 0.547 241 L N -0.453 120.709 121.223 -0.102 0.000 2.021 241 L HA -0.181 4.159 4.340 0.000 0.000 0.215 241 L C 2.871 179.659 176.870 -0.138 0.000 1.074 241 L CA 2.057 56.840 54.840 -0.096 0.000 0.760 241 L CB -0.289 41.717 42.059 -0.088 0.000 0.889 241 L HN 0.374 nan 8.230 nan 0.000 0.433 242 M N -2.185 117.267 119.600 -0.248 0.000 2.429 242 M HA -0.109 4.371 4.480 0.000 0.000 0.265 242 M C 1.910 177.983 176.300 -0.379 0.000 1.120 242 M CA 1.338 56.400 55.300 -0.396 0.000 1.173 242 M CB 0.165 32.337 32.600 -0.712 0.000 1.343 242 M HN 0.037 nan 8.290 nan 0.000 0.464 243 Y N -0.322 119.941 120.300 -0.062 0.000 2.503 243 Y HA 0.348 4.898 4.550 0.000 0.000 0.278 243 Y C 2.378 178.245 175.900 -0.056 0.000 1.111 243 Y CA 0.631 58.695 58.100 -0.060 0.000 1.270 243 Y CB -0.589 37.822 38.460 -0.082 0.000 1.063 243 Y HN 0.329 nan 8.280 nan 0.000 0.548 244 A N -0.074 122.778 122.820 0.052 0.000 2.132 244 A HA 0.233 4.553 4.320 0.000 0.000 0.213 244 A C 2.388 179.986 177.584 0.024 0.000 1.154 244 A CA 0.849 52.903 52.037 0.028 0.000 0.753 244 A CB -0.838 18.160 19.000 -0.003 0.000 0.826 244 A HN 0.304 nan 8.150 nan 0.000 0.469 245 A N 1.476 124.299 122.820 0.005 0.000 1.957 245 A HA -0.243 4.077 4.320 0.000 0.000 0.224 245 A C 0.307 177.900 177.584 0.015 0.000 1.287 245 A CA 2.451 54.487 52.037 -0.002 0.000 0.682 245 A CB -1.939 17.048 19.000 -0.022 0.000 0.833 245 A HN 0.503 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 1.578 64.694 63.100 0.028 0.000 0.803 246 P CB -0.102 31.618 31.700 0.034 0.000 0.782 247 K N -1.087 119.334 120.400 0.034 0.000 2.400 247 K HA 0.034 4.354 4.320 0.000 0.000 0.194 247 K C 1.196 177.821 176.600 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 1.546 122.068 120.500 0.037 0.000 2.265 248 R HA 0.058 4.398 4.340 0.000 0.000 0.314 248 R C 0.457 176.781 176.300 0.040 0.000 1.053 248 R CA 0.066 56.191 56.100 0.043 0.000 0.931 248 R CB 0.464 30.785 30.300 0.035 0.000 1.024 248 R HN 0.020 nan 8.270 nan 0.000 0.457 249 K N 2.092 122.521 120.400 0.048 0.000 2.313 249 K HA 0.176 4.496 4.320 0.000 0.000 0.215 249 K C 0.617 177.237 176.600 0.033 0.000 1.109 249 K CA -0.065 56.244 56.287 0.038 0.000 0.895 249 K CB -0.512 32.011 32.500 0.037 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 0.039 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 63.213 63.200 0.022 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517