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 1qov_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 0.000 176.322 176.300 0.036 0.000 2.045 11 D CA 0.000 54.016 54.000 0.026 0.000 0.868 11 D CB 0.000 40.816 40.800 0.027 0.000 0.688 12 L N 1.412 122.654 121.223 0.032 0.000 2.042 12 L HA 0.047 4.387 4.340 0.000 0.000 0.210 12 L C 2.600 179.501 176.870 0.051 0.000 1.076 12 L CA 3.072 57.933 54.840 0.036 0.000 0.749 12 L CB -1.250 40.823 42.059 0.024 0.000 0.893 12 L HN 0.673 nan 8.230 nan 0.000 0.432 13 A N -1.998 120.852 122.820 0.049 0.000 1.902 13 A HA -0.207 4.113 4.320 0.000 0.000 0.217 13 A C 2.457 180.101 177.584 0.100 0.000 1.181 13 A CA 1.988 54.059 52.037 0.058 0.000 0.623 13 A CB -0.948 18.078 19.000 0.044 0.000 0.818 13 A HN 0.479 nan 8.150 nan 0.000 0.443 14 S N -0.738 115.031 115.700 0.115 0.000 2.370 14 S HA -0.155 4.315 4.470 0.000 0.000 0.226 14 S C 1.885 176.626 174.600 0.236 0.000 1.033 14 S CA 1.521 59.832 58.200 0.185 0.000 1.011 14 S CB -0.421 62.864 63.200 0.141 0.000 0.852 14 S HN 0.524 nan 8.310 nan 0.000 0.457 15 L N 1.631 122.942 121.223 0.146 0.000 2.046 15 L HA -0.029 4.311 4.340 0.000 0.000 0.208 15 L C 2.319 179.296 176.870 0.178 0.000 1.077 15 L CA 1.939 56.863 54.840 0.139 0.000 0.747 15 L CB -0.881 41.224 42.059 0.076 0.000 0.896 15 L HN 0.245 nan 8.230 nan 0.000 0.432 16 A N -0.490 122.413 122.820 0.140 0.000 1.877 16 A HA -0.235 4.085 4.320 0.000 0.000 0.216 16 A C 2.288 179.981 177.584 0.182 0.000 1.186 16 A CA 2.115 54.228 52.037 0.127 0.000 0.620 16 A CB -0.974 18.065 19.000 0.066 0.000 0.822 16 A HN 0.496 nan 8.150 nan 0.000 0.443 17 I N -2.089 118.601 120.570 0.200 0.000 2.315 17 I HA -0.159 4.011 4.170 0.000 0.000 0.248 17 I C 2.149 178.477 176.117 0.351 0.000 1.117 17 I CA 1.312 62.751 61.300 0.231 0.000 1.404 17 I CB -0.309 37.810 38.000 0.198 0.000 1.071 17 I HN 0.410 nan 8.210 nan 0.000 0.419 18 Y N 0.255 120.722 120.300 0.279 0.000 2.200 18 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 18 Y C 2.956 179.009 175.900 0.255 0.000 1.137 18 Y CA 1.924 60.193 58.100 0.281 0.000 1.163 18 Y CB -0.577 37.981 38.460 0.163 0.000 0.988 18 Y HN 0.355 nan 8.280 nan 0.000 0.518 19 S N -0.540 115.365 115.700 0.342 0.000 2.383 19 S HA -0.246 4.224 4.470 0.000 0.000 0.227 19 S C 1.974 176.701 174.600 0.211 0.000 1.026 19 S CA 1.031 59.372 58.200 0.234 0.000 0.981 19 S CB -1.076 62.224 63.200 0.167 0.000 0.818 19 S HN 0.443 nan 8.310 nan 0.000 0.472 20 F N 0.828 120.837 119.950 0.097 0.000 2.146 20 F HA 0.103 4.630 4.527 0.000 0.000 0.298 20 F C 1.771 177.588 175.800 0.027 0.000 1.096 20 F CA 1.190 59.201 58.000 0.018 0.000 1.275 20 F CB -0.455 38.464 39.000 -0.136 0.000 1.008 20 F HN 0.217 nan 8.300 nan 0.000 0.480 21 W N 0.494 121.864 121.300 0.117 0.000 2.402 21 W HA -0.104 4.556 4.660 0.000 0.000 0.286 21 W C 2.286 178.773 176.519 -0.052 0.000 1.221 21 W CA 1.167 58.517 57.345 0.008 0.000 1.257 21 W CB -0.400 29.053 29.460 -0.012 0.000 1.120 21 W HN 0.002 nan 8.180 nan 0.000 0.551 22 I N -0.994 119.697 120.570 0.202 0.000 2.202 22 I HA -0.304 3.866 4.170 0.000 0.000 0.242 22 I C 2.320 178.453 176.117 0.028 0.000 1.091 22 I CA 1.207 62.580 61.300 0.123 0.000 1.368 22 I CB -0.747 37.337 38.000 0.140 0.000 1.058 22 I HN -0.071 nan 8.210 nan 0.000 0.410 23 F N 1.548 121.405 119.950 -0.155 0.000 2.091 23 F HA -0.295 4.232 4.527 0.000 0.000 0.299 23 F C 2.191 177.826 175.800 -0.275 0.000 1.103 23 F CA 1.702 59.558 58.000 -0.240 0.000 1.228 23 F CB -0.410 38.379 39.000 -0.352 0.000 0.984 23 F HN -0.055 nan 8.300 nan 0.000 0.477 24 L N 0.794 121.688 121.223 -0.548 0.000 2.046 24 L HA -0.063 4.277 4.340 0.000 0.000 0.208 24 L C 2.514 179.233 176.870 -0.252 0.000 1.077 24 L CA 2.057 56.591 54.840 -0.509 0.000 0.747 24 L CB -1.420 40.400 42.059 -0.399 0.000 0.896 24 L HN 0.231 nan 8.230 nan 0.000 0.432 25 A N -0.864 121.902 122.820 -0.090 0.000 1.930 25 A HA -0.052 4.268 4.320 0.000 0.000 0.217 25 A C 2.336 179.908 177.584 -0.020 0.000 1.175 25 A CA 1.451 53.494 52.037 0.010 0.000 0.627 25 A CB -1.461 17.576 19.000 0.062 0.000 0.815 25 A HN 0.506 nan 8.150 nan 0.000 0.443 26 G N -0.191 108.540 108.800 -0.114 0.000 2.418 26 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 26 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 26 G C 1.495 176.345 174.900 -0.083 0.000 1.158 26 G CA 1.175 46.219 45.100 -0.093 0.000 0.771 26 G HN 0.491 nan 8.290 nan 0.000 0.545 27 L N 0.684 121.713 121.223 -0.324 0.000 2.017 27 L HA 0.079 4.419 4.340 0.000 0.000 0.208 27 L C 2.655 179.495 176.870 -0.050 0.000 1.073 27 L CA 1.405 56.076 54.840 -0.282 0.000 0.745 27 L CB -0.346 41.352 42.059 -0.601 0.000 0.894 27 L HN 0.254 nan 8.230 nan 0.000 0.432 28 I N -1.678 118.857 120.570 -0.058 0.000 2.286 28 I HA -0.321 3.849 4.170 0.000 0.000 0.248 28 I C 2.352 178.452 176.117 -0.029 0.000 1.115 28 I CA 1.491 62.779 61.300 -0.020 0.000 1.392 28 I CB -0.415 37.599 38.000 0.023 0.000 1.065 28 I HN 0.366 nan 8.210 nan 0.000 0.418 29 Y N 0.837 121.110 120.300 -0.044 0.000 2.128 29 Y HA -0.396 4.154 4.550 0.000 0.000 0.284 29 Y C 2.641 178.472 175.900 -0.114 0.000 1.154 29 Y CA 1.993 60.073 58.100 -0.034 0.000 1.149 29 Y CB -0.666 37.841 38.460 0.078 0.000 0.976 29 Y HN 0.213 nan 8.280 nan 0.000 0.505 30 Y N 0.391 120.669 120.300 -0.036 0.000 2.128 30 Y HA -0.307 4.244 4.550 0.000 0.000 0.284 30 Y C 2.074 177.841 175.900 -0.221 0.000 1.154 30 Y CA 2.167 60.199 58.100 -0.114 0.000 1.149 30 Y CB -0.757 37.675 38.460 -0.045 0.000 0.976 30 Y HN 0.190 nan 8.280 nan 0.000 0.505 31 L N -0.230 120.800 121.223 -0.322 0.000 2.046 31 L HA -0.248 4.092 4.340 0.000 0.000 0.208 31 L C 2.600 179.197 176.870 -0.455 0.000 1.077 31 L CA 1.724 56.332 54.840 -0.387 0.000 0.747 31 L CB -0.654 41.308 42.059 -0.161 0.000 0.896 31 L HN 0.238 nan 8.230 nan 0.000 0.432 32 Q N -0.143 119.336 119.800 -0.535 0.000 2.050 32 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 32 Q C 2.303 177.862 176.000 -0.734 0.000 0.980 32 Q CA 2.509 57.880 55.803 -0.719 0.000 0.840 32 Q CB -0.340 27.642 28.738 -1.259 0.000 0.898 32 Q HN 0.619 nan 8.270 nan 0.000 0.424 33 T N -1.896 112.190 114.554 -0.780 0.000 2.904 33 T HA -0.066 4.284 4.350 0.000 0.000 0.267 33 T C 1.432 175.851 174.700 -0.469 0.000 1.059 33 T CA 1.012 62.745 62.100 -0.612 0.000 1.137 33 T CB -0.189 68.329 68.868 -0.583 0.000 0.879 33 T HN 0.145 nan 8.240 nan 0.000 0.467 34 E N 1.916 121.805 120.200 -0.518 0.000 2.153 34 E HA -0.044 4.306 4.350 0.000 0.000 0.194 34 E C 1.619 178.047 176.600 -0.288 0.000 0.988 34 E CA 0.685 56.835 56.400 -0.418 0.000 0.811 34 E CB -0.384 28.993 29.700 -0.540 0.000 0.746 34 E HN 0.630 nan 8.360 nan 0.000 0.466 35 N N 0.047 118.566 118.700 -0.302 0.000 2.362 35 N HA 0.073 4.813 4.740 0.000 0.000 0.204 35 N C 0.764 176.159 175.510 -0.192 0.000 1.166 35 N CA 0.154 53.082 53.050 -0.203 0.000 0.831 35 N CB 0.200 38.578 38.487 -0.180 0.000 1.008 35 N HN 0.187 nan 8.380 nan 0.000 0.472 36 M N -0.641 118.790 119.600 -0.282 0.000 2.405 36 M HA 0.194 4.674 4.480 0.000 0.000 0.292 36 M C 1.250 177.454 176.300 -0.160 0.000 1.111 36 M CA -0.070 55.011 55.300 -0.364 0.000 0.979 36 M CB 0.546 32.699 32.600 -0.745 0.000 1.426 36 M HN -0.081 nan 8.290 nan 0.000 0.509 37 R N 0.790 121.234 120.500 -0.093 0.000 2.280 37 R HA 0.045 4.385 4.340 0.000 0.000 0.207 37 R C -0.038 176.285 176.300 0.038 0.000 1.043 37 R CA 0.762 56.845 56.100 -0.027 0.000 1.006 37 R CB 0.154 30.448 30.300 -0.010 0.000 0.885 37 R HN 0.326 nan 8.270 nan 0.000 0.467 38 E N -0.747 119.491 120.200 0.063 0.000 2.248 38 E HA 0.292 4.642 4.350 0.000 0.000 0.267 38 E C 0.161 176.840 176.600 0.131 0.000 0.877 38 E CA -0.161 56.286 56.400 0.079 0.000 0.759 38 E CB 2.036 31.767 29.700 0.050 0.000 1.182 38 E HN 0.181 nan 8.360 nan 0.000 0.418 39 G N 1.964 110.823 108.800 0.097 0.000 2.213 39 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 39 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 39 G C -0.396 174.503 174.900 -0.003 0.000 0.991 39 G CA -0.125 45.002 45.100 0.045 0.000 0.629 39 G HN 0.400 nan 8.290 nan 0.000 0.517 40 Y N 1.547 121.839 120.300 -0.014 0.000 2.487 40 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 40 Y C -1.791 174.105 175.900 -0.007 0.000 1.076 40 Y CA -2.206 55.889 58.100 -0.010 0.000 1.115 40 Y CB 1.465 39.919 38.460 -0.010 0.000 1.235 40 Y HN -0.020 nan 8.280 nan 0.000 0.468 41 P HA 0.168 nan 4.420 nan 0.000 0.272 41 P C -0.712 176.545 177.300 -0.073 0.000 1.230 41 P CA -0.327 62.843 63.100 0.116 0.000 0.788 41 P CB 0.649 32.396 31.700 0.078 0.000 0.949 42 L N 0.971 122.096 121.223 -0.163 0.000 2.452 42 L HA 0.206 4.546 4.340 0.000 0.000 0.267 42 L C 1.034 177.839 176.870 -0.107 0.000 1.188 42 L CA 0.301 55.002 54.840 -0.232 0.000 0.821 42 L CB -0.096 41.818 42.059 -0.241 0.000 1.102 42 L HN 0.376 nan 8.230 nan 0.000 0.470 43 E N 1.083 121.220 120.200 -0.105 0.000 2.336 43 E HA 0.348 4.698 4.350 0.000 0.000 0.267 43 E C -1.060 175.508 176.600 -0.053 0.000 0.906 43 E CA -0.997 55.363 56.400 -0.067 0.000 0.781 43 E CB 1.712 31.371 29.700 -0.069 0.000 1.261 43 E HN 0.494 nan 8.360 nan 0.000 0.436 44 N N 1.082 119.762 118.700 -0.033 0.000 2.381 44 N HA 0.013 4.753 4.740 0.000 0.000 0.254 44 N C 0.607 176.103 175.510 -0.023 0.000 1.264 44 N CA 0.091 53.130 53.050 -0.018 0.000 0.942 44 N CB 0.551 39.035 38.487 -0.006 0.000 1.190 44 N HN 0.524 nan 8.380 nan 0.000 0.495 45 E N -0.059 120.141 120.200 -0.000 0.000 2.333 45 E HA -0.186 4.164 4.350 0.000 0.000 0.198 45 E C 0.145 176.722 176.600 -0.037 0.000 1.007 45 E CA 0.940 57.333 56.400 -0.011 0.000 0.845 45 E CB -0.037 29.720 29.700 0.095 0.000 0.766 45 E HN 0.532 nan 8.360 nan 0.000 0.507 46 D N -1.008 119.382 120.400 -0.017 0.000 2.339 46 D HA 0.050 4.691 4.640 0.000 0.000 0.217 46 D C 1.255 177.535 176.300 -0.033 0.000 1.050 46 D CA 0.595 54.583 54.000 -0.021 0.000 0.856 46 D CB 0.387 41.185 40.800 -0.004 0.000 0.922 46 D HN 0.163 nan 8.370 nan 0.000 0.518 47 G N 0.163 108.938 108.800 -0.042 0.000 2.175 47 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 47 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 47 G C 0.500 175.382 174.900 -0.031 0.000 0.982 47 G CA 0.441 45.514 45.100 -0.044 0.000 0.641 47 G HN 0.764 nan 8.290 nan 0.000 0.527 48 T N -0.666 113.875 114.554 -0.022 0.000 2.874 48 T HA 0.639 4.989 4.350 0.000 0.000 0.281 48 T C -2.594 172.096 174.700 -0.017 0.000 0.994 48 T CA -1.669 60.422 62.100 -0.015 0.000 1.015 48 T CB 2.162 71.025 68.868 -0.009 0.000 1.028 48 T HN 0.042 nan 8.240 nan 0.000 0.523 49 P HA 0.342 nan 4.420 nan 0.000 0.267 49 P C -0.498 176.797 177.300 -0.008 0.000 1.205 49 P CA -0.246 62.849 63.100 -0.009 0.000 0.765 49 P CB 0.092 31.793 31.700 0.002 0.000 0.828 50 A N 3.486 126.298 122.820 -0.013 0.000 2.351 50 A HA 0.461 4.781 4.320 0.000 0.000 0.257 50 A C 1.581 179.167 177.584 0.003 0.000 1.087 50 A CA 0.301 52.332 52.037 -0.009 0.000 0.798 50 A CB -0.005 18.983 19.000 -0.020 0.000 1.033 50 A HN 0.557 nan 8.150 nan 0.000 0.488 51 A N 1.518 124.341 122.820 0.004 0.000 1.897 51 A HA -0.025 4.295 4.320 0.000 0.000 0.215 51 A C 1.160 178.752 177.584 0.013 0.000 1.181 51 A CA 1.588 53.630 52.037 0.009 0.000 0.620 51 A CB -0.414 18.590 19.000 0.006 0.000 0.821 51 A HN 0.807 nan 8.150 nan 0.000 0.443 52 N N 0.401 119.109 118.700 0.012 0.000 2.457 52 N HA 0.211 4.951 4.740 0.000 0.000 0.250 52 N C 0.115 175.645 175.510 0.033 0.000 0.982 52 N CA -0.247 52.814 53.050 0.018 0.000 0.941 52 N CB 0.894 39.388 38.487 0.011 0.000 1.120 52 N HN 0.130 nan 8.380 nan 0.000 0.505 53 Q N 2.217 122.052 119.800 0.057 0.000 2.320 53 Q HA 0.255 4.595 4.340 0.000 0.000 0.201 53 Q C 0.617 176.712 176.000 0.159 0.000 0.910 53 Q CA 0.179 56.052 55.803 0.117 0.000 0.946 53 Q CB -0.054 28.759 28.738 0.124 0.000 1.062 53 Q HN 0.887 nan 8.270 nan 0.000 0.503 54 G N 1.893 110.746 108.800 0.088 0.000 2.728 54 G HA2 -0.202 3.758 3.960 0.000 0.000 0.294 54 G HA3 -0.202 3.758 3.960 0.000 0.000 0.294 54 G C -1.987 172.898 174.900 -0.025 0.000 1.342 54 G CA -0.271 44.866 45.100 0.062 0.000 0.866 54 G HN 0.129 nan 8.290 nan 0.000 0.534 55 P HA 0.209 nan 4.420 nan 0.000 0.227 55 P C 0.357 177.403 177.300 -0.423 0.000 1.161 55 P CA 0.897 63.773 63.100 -0.373 0.000 0.788 55 P CB 0.092 31.408 31.700 -0.640 0.000 0.822 56 F N 2.021 121.961 119.950 -0.017 0.000 2.421 56 F HA 0.444 4.971 4.527 0.000 0.000 0.337 56 F C -1.848 173.904 175.800 -0.079 0.000 1.105 56 F CA -3.010 54.946 58.000 -0.074 0.000 1.049 56 F CB 0.105 38.965 39.000 -0.233 0.000 1.139 56 F HN -0.207 nan 8.300 nan 0.000 0.479 57 P HA 0.208 nan 4.420 nan 0.000 0.277 57 P C -0.539 176.752 177.300 -0.015 0.000 1.240 57 P CA -0.473 62.665 63.100 0.063 0.000 0.798 57 P CB 0.916 32.672 31.700 0.094 0.000 0.979 58 L N 3.566 124.771 121.223 -0.030 0.000 2.499 58 L HA 0.134 4.474 4.340 0.000 0.000 0.273 58 L C -1.403 175.431 176.870 -0.060 0.000 1.195 58 L CA -1.409 53.386 54.840 -0.075 0.000 0.882 58 L CB -0.219 41.825 42.059 -0.026 0.000 1.133 58 L HN 0.333 nan 8.230 nan 0.000 0.483 59 P HA 0.066 nan 4.420 nan 0.000 0.270 59 P C -0.991 176.286 177.300 -0.038 0.000 1.223 59 P CA -0.401 62.654 63.100 -0.075 0.000 0.785 59 P CB 0.538 32.164 31.700 -0.124 0.000 0.923 60 K N 2.341 122.730 120.400 -0.017 0.000 2.448 60 K HA 0.177 4.497 4.320 0.000 0.000 0.278 60 K C -1.938 174.644 176.600 -0.031 0.000 1.009 60 K CA -1.129 55.150 56.287 -0.013 0.000 0.995 60 K CB -0.820 31.679 32.500 -0.001 0.000 0.917 60 K HN 0.397 nan 8.250 nan 0.000 0.481 61 P HA -0.079 nan 4.420 nan 0.000 0.266 61 P C -1.041 176.218 177.300 -0.068 0.000 1.195 61 P CA 0.134 63.211 63.100 -0.038 0.000 0.768 61 P CB 0.417 32.104 31.700 -0.022 0.000 0.838 62 K N 0.103 120.437 120.400 -0.110 0.000 2.340 62 K HA 0.759 5.079 4.320 0.000 0.000 0.244 62 K C -1.041 175.424 176.600 -0.226 0.000 0.973 62 K CA -0.757 55.411 56.287 -0.198 0.000 0.828 62 K CB 1.390 33.700 32.500 -0.317 0.000 1.226 62 K HN 0.158 nan 8.250 nan 0.000 0.437 63 T N 1.998 116.400 114.554 -0.254 0.000 2.841 63 T HA 0.453 4.803 4.350 0.000 0.000 0.285 63 T C -1.277 173.295 174.700 -0.213 0.000 0.991 63 T CA -0.537 61.468 62.100 -0.158 0.000 0.966 63 T CB 0.246 69.079 68.868 -0.059 0.000 0.962 63 T HN 0.358 nan 8.240 nan 0.000 0.438 64 F N 2.575 122.523 119.950 -0.004 0.000 2.408 64 F HA 0.533 5.060 4.527 0.000 0.000 0.344 64 F C 0.551 176.345 175.800 -0.010 0.000 1.112 64 F CA -1.133 56.862 58.000 -0.008 0.000 1.096 64 F CB 0.742 39.737 39.000 -0.007 0.000 1.129 64 F HN 0.358 nan 8.300 nan 0.000 0.486 65 I N 5.058 125.725 120.570 0.162 0.000 2.312 65 I HA 0.196 4.366 4.170 0.000 0.000 0.291 65 I C -0.403 175.750 176.117 0.060 0.000 1.031 65 I CA -0.298 61.051 61.300 0.081 0.000 1.293 65 I CB 0.485 38.508 38.000 0.039 0.000 1.403 65 I HN 0.342 nan 8.210 nan 0.000 0.484 66 L N 8.452 129.697 121.223 0.037 0.000 2.371 66 L HA 0.391 4.731 4.340 0.000 0.000 0.272 66 L C -1.850 174.984 176.870 -0.060 0.000 1.124 66 L CA -1.842 52.995 54.840 -0.006 0.000 0.816 66 L CB 0.044 42.108 42.059 0.008 0.000 1.129 66 L HN 0.364 nan 8.230 nan 0.000 0.448 67 P HA 0.004 nan 4.420 nan 0.000 0.271 67 P C -0.471 176.654 177.300 -0.291 0.000 1.233 67 P CA 0.003 62.881 63.100 -0.370 0.000 0.789 67 P CB 0.266 31.562 31.700 -0.674 0.000 0.951 68 H N -0.514 118.551 119.070 -0.008 0.000 2.839 68 H HA -0.164 4.392 4.556 0.000 0.000 0.298 68 H C 1.156 176.485 175.328 0.002 0.000 1.224 68 H CA 1.076 57.119 56.048 -0.008 0.000 1.144 68 H CB -2.380 27.373 29.762 -0.015 0.000 1.372 68 H HN 0.952 nan 8.280 nan 0.000 0.408 69 G N 0.244 109.080 108.800 0.060 0.000 2.225 69 G HA2 -0.417 3.543 3.960 0.000 0.000 0.267 69 G HA3 -0.417 3.543 3.960 0.000 0.000 0.267 69 G C 1.134 176.063 174.900 0.048 0.000 1.024 69 G CA 0.644 45.772 45.100 0.047 0.000 0.784 69 G HN 0.614 nan 8.290 nan 0.000 0.507 70 R N -0.071 120.459 120.500 0.050 0.000 2.313 70 R HA 0.375 4.715 4.340 0.000 0.000 0.199 70 R C 1.837 178.159 176.300 0.035 0.000 0.958 70 R CA 0.886 57.015 56.100 0.047 0.000 1.047 70 R CB -0.070 30.264 30.300 0.057 0.000 0.955 70 R HN 1.384 nan 8.270 nan 0.000 0.481 71 G N 0.326 109.144 108.800 0.030 0.000 2.466 71 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 71 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 71 G C -0.285 174.638 174.900 0.038 0.000 1.237 71 G CA -0.338 44.780 45.100 0.031 0.000 0.954 71 G HN 0.276 nan 8.290 nan 0.000 0.580 72 T N -2.291 112.290 114.554 0.046 0.000 2.901 72 T HA 0.772 5.122 4.350 0.000 0.000 0.293 72 T C -0.960 173.789 174.700 0.082 0.000 1.084 72 T CA -0.050 62.091 62.100 0.067 0.000 1.008 72 T CB 2.194 71.095 68.868 0.055 0.000 1.170 72 T HN 1.986 nan 8.240 nan 0.000 0.509 73 L N 0.708 122.012 121.223 0.134 0.000 2.409 73 L HA 0.727 5.067 4.340 0.000 0.000 0.272 73 L C -0.935 176.040 176.870 0.175 0.000 0.980 73 L CA -0.084 54.848 54.840 0.153 0.000 0.826 73 L CB 2.326 44.489 42.059 0.172 0.000 1.268 73 L HN 0.938 nan 8.230 nan 0.000 0.407 74 T N 4.981 119.600 114.554 0.109 0.000 2.791 74 T HA 0.693 5.043 4.350 0.000 0.000 0.288 74 T C -0.872 173.871 174.700 0.070 0.000 0.999 74 T CA -0.387 61.752 62.100 0.066 0.000 0.952 74 T CB 1.135 70.022 68.868 0.031 0.000 0.938 74 T HN 0.565 nan 8.240 nan 0.000 0.444 75 V N 2.318 122.271 119.914 0.065 0.000 2.709 75 V HA 0.774 4.894 4.120 0.000 0.000 0.308 75 V C -2.912 173.191 176.094 0.016 0.000 1.062 75 V CA -3.174 59.165 62.300 0.065 0.000 0.901 75 V CB 1.760 33.657 31.823 0.124 0.000 1.003 75 V HN 0.476 nan 8.190 nan 0.000 0.425 76 P HA 0.603 nan 4.420 nan 0.000 0.274 76 P C 0.086 177.404 177.300 0.030 0.000 1.237 76 P CA 0.411 63.527 63.100 0.027 0.000 0.793 76 P CB 1.321 33.033 31.700 0.021 0.000 0.977 77 G N 0.458 109.281 108.800 0.038 0.000 2.649 77 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 77 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 77 G C -3.112 171.807 174.900 0.032 0.000 1.426 77 G CA -1.217 43.903 45.100 0.033 0.000 0.794 77 G HN 0.258 nan 8.290 nan 0.000 0.483 78 P HA 0.132 nan 4.420 nan 0.000 0.256 78 P C -0.562 176.750 177.300 0.019 0.000 1.173 78 P CA 0.534 63.647 63.100 0.021 0.000 0.768 78 P CB 0.485 32.196 31.700 0.017 0.000 0.758 79 E N 1.404 121.613 120.200 0.015 0.000 2.191 79 E HA 0.483 4.833 4.350 0.000 0.000 0.278 79 E C -0.325 176.273 176.600 -0.004 0.000 0.972 79 E CA -0.373 56.032 56.400 0.008 0.000 0.804 79 E CB 2.101 31.805 29.700 0.006 0.000 1.110 79 E HN 0.305 nan 8.360 nan 0.000 0.394 80 S N 2.072 117.767 115.700 -0.008 0.000 2.562 80 S HA 0.121 4.591 4.470 0.000 0.000 0.274 80 S C 0.418 175.002 174.600 -0.027 0.000 1.160 80 S CA -0.561 57.629 58.200 -0.017 0.000 0.933 80 S CB 1.026 64.222 63.200 -0.007 0.000 1.100 80 S HN 0.343 nan 8.310 nan 0.000 0.468 81 E N 1.813 121.984 120.200 -0.048 0.000 2.110 81 E HA -0.073 4.277 4.350 0.000 0.000 0.193 81 E C -0.231 176.332 176.600 -0.062 0.000 0.988 81 E CA 1.052 57.407 56.400 -0.075 0.000 0.804 81 E CB -0.237 29.397 29.700 -0.110 0.000 0.745 81 E HN 0.816 nan 8.360 nan 0.000 0.458 82 D N 0.223 120.603 120.400 -0.034 0.000 2.772 82 D HA -0.192 4.448 4.640 0.000 0.000 0.233 82 D C -0.296 176.004 176.300 -0.001 0.000 1.143 82 D CA 1.226 55.224 54.000 -0.004 0.000 0.700 82 D CB -1.177 39.637 40.800 0.024 0.000 1.076 82 D HN 0.416 nan 8.370 nan 0.000 0.430 83 R N -2.126 118.345 120.500 -0.048 0.000 2.687 83 R HA 0.568 4.908 4.340 0.000 0.000 0.265 83 R C -3.165 173.086 176.300 -0.082 0.000 1.048 83 R CA -1.471 54.593 56.100 -0.059 0.000 0.884 83 R CB 0.598 30.776 30.300 -0.203 0.000 1.258 83 R HN -0.215 nan 8.270 nan 0.000 0.469 84 P HA 0.244 nan 4.420 nan 0.000 0.276 84 P C -0.540 176.710 177.300 -0.084 0.000 1.230 84 P CA -0.343 62.730 63.100 -0.045 0.000 0.776 84 P CB 0.636 32.333 31.700 -0.005 0.000 0.888 85 I N 2.271 122.791 120.570 -0.084 0.000 2.405 85 I HA 0.237 4.407 4.170 0.000 0.000 0.280 85 I C 0.539 176.618 176.117 -0.063 0.000 1.027 85 I CA -1.160 60.080 61.300 -0.100 0.000 1.161 85 I CB 0.845 38.773 38.000 -0.121 0.000 1.300 85 I HN 0.375 nan 8.210 nan 0.000 0.463 86 A N 8.504 131.295 122.820 -0.049 0.000 3.004 86 A HA 0.623 4.943 4.320 0.000 0.000 0.286 86 A C -0.090 177.482 177.584 -0.020 0.000 1.632 86 A CA 0.008 52.029 52.037 -0.028 0.000 1.339 86 A CB -0.269 18.720 19.000 -0.019 0.000 1.136 86 A HN 0.686 nan 8.150 nan 0.000 0.577 87 L N 0.397 121.613 121.223 -0.012 0.000 2.376 87 L HA 0.872 5.212 4.340 0.000 0.000 0.258 87 L C -0.038 176.860 176.870 0.047 0.000 1.013 87 L CA -0.756 54.097 54.840 0.021 0.000 0.822 87 L CB 2.407 44.477 42.059 0.018 0.000 1.388 87 L HN 0.489 nan 8.230 nan 0.000 0.413 88 A N 1.174 124.049 122.820 0.090 0.000 2.515 88 A HA 0.653 4.973 4.320 0.000 0.000 0.298 88 A C -0.929 176.744 177.584 0.148 0.000 1.059 88 A CA -0.680 51.418 52.037 0.102 0.000 0.698 88 A CB 1.735 20.764 19.000 0.047 0.000 1.289 88 A HN 0.713 nan 8.150 nan 0.000 0.404 89 R N 0.324 120.920 120.500 0.161 0.000 2.698 89 R HA 0.183 4.523 4.340 0.000 0.000 0.266 89 R C 1.017 177.291 176.300 -0.043 0.000 1.026 89 R CA 1.111 57.235 56.100 0.040 0.000 1.102 89 R CB 0.374 30.701 30.300 0.044 0.000 0.978 89 R HN 0.873 nan 8.270 nan 0.000 0.436 90 T N -1.687 112.797 114.554 -0.117 0.000 3.054 90 T HA 0.401 4.751 4.350 0.000 0.000 0.255 90 T C 0.248 174.856 174.700 -0.154 0.000 1.035 90 T CA -0.007 62.034 62.100 -0.097 0.000 0.941 90 T CB 0.661 69.485 68.868 -0.072 0.000 1.026 90 T HN 0.563 nan 8.240 nan 0.000 0.533 91 A N 0.830 123.542 122.820 -0.180 0.000 2.593 91 A HA 0.709 5.029 4.320 0.000 0.000 0.290 91 A C 0.715 178.204 177.584 -0.159 0.000 1.126 91 A CA -0.233 51.637 52.037 -0.279 0.000 0.695 91 A CB 1.101 19.728 19.000 -0.621 0.000 1.290 91 A HN 0.598 nan 8.150 nan 0.000 0.414 92 V N -1.299 118.521 119.914 -0.156 0.000 3.608 92 V HA 0.296 4.416 4.120 0.000 0.000 0.269 92 V C 0.578 176.652 176.094 -0.032 0.000 1.245 92 V CA 1.199 63.454 62.300 -0.075 0.000 1.138 92 V CB -1.043 30.739 31.823 -0.069 0.000 0.841 92 V HN 1.154 nan 8.190 nan 0.000 0.451 93 S N -0.653 115.034 115.700 -0.022 0.000 2.677 93 S HA 0.590 5.060 4.470 0.000 0.000 0.304 93 S C -0.500 174.199 174.600 0.166 0.000 1.108 93 S CA -0.812 57.430 58.200 0.069 0.000 0.944 93 S CB 1.565 64.819 63.200 0.088 0.000 1.127 93 S HN 0.448 nan 8.310 nan 0.000 0.511 94 E N -0.098 120.189 120.200 0.145 0.000 2.413 94 E HA 0.402 4.752 4.350 0.000 0.000 0.263 94 E C 0.995 177.683 176.600 0.147 0.000 1.015 94 E CA 0.756 57.237 56.400 0.136 0.000 0.916 94 E CB 0.177 29.922 29.700 0.076 0.000 0.947 94 E HN 1.142 nan 8.360 nan 0.000 0.440 95 G N 1.911 110.758 108.800 0.078 0.000 2.179 95 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 95 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 95 G C -0.267 174.437 174.900 -0.325 0.000 0.990 95 G CA -0.576 44.457 45.100 -0.112 0.000 0.646 95 G HN 0.364 nan 8.290 nan 0.000 0.517 96 F N 1.290 121.188 119.950 -0.086 0.000 2.450 96 F HA 0.654 5.181 4.527 0.000 0.000 0.328 96 F C -1.556 174.104 175.800 -0.232 0.000 1.068 96 F CA -2.364 55.557 58.000 -0.131 0.000 1.007 96 F CB 0.898 39.816 39.000 -0.137 0.000 1.251 96 F HN -0.166 nan 8.300 nan 0.000 0.492 97 P HA 0.074 nan 4.420 nan 0.000 0.270 97 P C -1.168 175.993 177.300 -0.232 0.000 1.223 97 P CA 0.060 63.137 63.100 -0.039 0.000 0.785 97 P CB 0.356 32.075 31.700 0.032 0.000 0.923 98 H N 0.099 119.201 119.070 0.052 0.000 2.551 98 H HA 0.496 5.053 4.556 0.000 0.000 0.321 98 H C -0.187 175.160 175.328 0.031 0.000 1.028 98 H CA -0.713 55.356 56.048 0.036 0.000 1.215 98 H CB 1.532 31.305 29.762 0.019 0.000 1.414 98 H HN 0.453 nan 8.280 nan 0.000 0.480 99 A N 5.531 128.410 122.820 0.099 0.000 2.331 99 A HA 0.380 4.700 4.320 0.000 0.000 0.283 99 A C -2.340 175.276 177.584 0.053 0.000 1.142 99 A CA -1.578 50.499 52.037 0.067 0.000 0.812 99 A CB 0.086 19.107 19.000 0.036 0.000 1.074 99 A HN 0.386 nan 8.150 nan 0.000 0.497 100 P HA 0.063 nan 4.420 nan 0.000 0.264 100 P C 0.922 178.214 177.300 -0.012 0.000 1.193 100 P CA 0.423 63.518 63.100 -0.009 0.000 0.763 100 P CB 0.607 32.267 31.700 -0.067 0.000 0.810 101 T N -0.331 114.216 114.554 -0.013 0.000 3.065 101 T HA 0.256 4.606 4.350 0.000 0.000 0.252 101 T C 1.029 175.717 174.700 -0.019 0.000 1.099 101 T CA 0.669 62.763 62.100 -0.010 0.000 1.063 101 T CB -0.135 68.730 68.868 -0.004 0.000 0.948 101 T HN 0.434 nan 8.240 nan 0.000 0.506 102 G N 0.449 109.229 108.800 -0.033 0.000 3.377 102 G HA2 0.415 4.375 3.960 0.000 0.000 0.182 102 G HA3 0.415 4.375 3.960 0.000 0.000 0.182 102 G C -1.527 173.334 174.900 -0.065 0.000 1.166 102 G CA -0.315 44.764 45.100 -0.035 0.000 0.771 102 G HN 0.243 nan 8.290 nan 0.000 0.701 103 D N 1.227 121.588 120.400 -0.066 0.000 2.373 103 D HA 0.330 4.970 4.640 0.000 0.000 0.227 103 D C -1.269 174.937 176.300 -0.157 0.000 1.091 103 D CA -2.000 51.934 54.000 -0.110 0.000 0.840 103 D CB 2.136 42.903 40.800 -0.055 0.000 1.060 103 D HN -0.062 nan 8.370 nan 0.000 0.502 104 P HA -0.154 nan 4.420 nan 0.000 0.218 104 P C 1.712 178.864 177.300 -0.246 0.000 1.148 104 P CA 0.986 63.861 63.100 -0.376 0.000 0.822 104 P CB 0.267 31.469 31.700 -0.829 0.000 0.784 105 M N -0.163 119.283 119.600 -0.255 0.000 2.099 105 M HA -0.100 4.380 4.480 0.000 0.000 0.262 105 M C 2.132 178.503 176.300 0.120 0.000 1.067 105 M CA 1.780 57.021 55.300 -0.098 0.000 1.124 105 M CB -1.100 31.381 32.600 -0.198 0.000 1.353 105 M HN -0.006 nan 8.290 nan 0.000 0.410 106 K N 0.301 120.761 120.400 0.099 0.000 2.097 106 K HA -0.128 4.192 4.320 0.000 0.000 0.205 106 K C 1.370 178.057 176.600 0.145 0.000 1.050 106 K CA 1.116 57.489 56.287 0.142 0.000 0.938 106 K CB -0.155 32.393 32.500 0.080 0.000 0.718 106 K HN 0.280 nan 8.250 nan 0.000 0.442 107 D N -0.317 120.134 120.400 0.085 0.000 2.347 107 D HA 0.000 4.640 4.640 0.000 0.000 0.215 107 D C 0.696 177.074 176.300 0.129 0.000 0.976 107 D CA 0.747 54.801 54.000 0.089 0.000 0.884 107 D CB 0.234 41.041 40.800 0.012 0.000 0.915 107 D HN 0.375 nan 8.370 nan 0.000 0.526 108 G N 0.864 109.764 108.800 0.167 0.000 2.326 108 G HA2 -0.147 3.814 3.960 0.000 0.000 0.286 108 G HA3 -0.147 3.814 3.960 0.000 0.000 0.286 108 G C 0.264 175.141 174.900 -0.038 0.000 1.096 108 G CA 0.472 45.681 45.100 0.181 0.000 1.003 108 G HN 0.436 nan 8.290 nan 0.000 0.503 109 V N -2.897 117.017 119.914 0.001 0.000 3.141 109 V HA 1.028 5.148 4.120 0.000 0.000 0.312 109 V C 1.411 177.553 176.094 0.079 0.000 1.157 109 V CA 0.217 62.508 62.300 -0.016 0.000 1.041 109 V CB 1.394 33.199 31.823 -0.030 0.000 1.071 109 V HN 2.362 nan 8.190 nan 0.000 0.441 110 G N 1.657 110.502 108.800 0.074 0.000 2.552 110 G HA2 -0.173 3.787 3.960 0.000 0.000 0.265 110 G HA3 -0.173 3.787 3.960 0.000 0.000 0.265 110 G C -1.268 173.685 174.900 0.087 0.000 1.234 110 G CA 0.290 45.466 45.100 0.127 0.000 0.944 110 G HN 0.983 nan 8.290 nan 0.000 0.568 111 P HA 0.192 nan 4.420 nan 0.000 0.234 111 P C 1.185 178.524 177.300 0.065 0.000 1.167 111 P CA 1.940 65.049 63.100 0.015 0.000 0.763 111 P CB -0.121 31.527 31.700 -0.086 0.000 0.835 112 A N -0.652 122.256 122.820 0.147 0.000 2.307 112 A HA 0.212 4.532 4.320 0.000 0.000 0.218 112 A C 1.049 178.731 177.584 0.162 0.000 1.228 112 A CA -0.031 52.093 52.037 0.146 0.000 0.857 112 A CB -0.642 18.450 19.000 0.153 0.000 0.897 112 A HN 0.100 nan 8.150 nan 0.000 0.495 113 S N 1.229 116.984 115.700 0.092 0.000 2.573 113 S HA 0.332 4.802 4.470 0.000 0.000 0.277 113 S C -0.158 174.518 174.600 0.125 0.000 1.346 113 S CA 0.069 58.278 58.200 0.015 0.000 1.034 113 S CB 0.151 63.316 63.200 -0.057 0.000 0.879 113 S HN 0.666 nan 8.310 nan 0.000 0.528 114 W N -0.305 121.010 121.300 0.026 0.000 3.031 114 W HA 0.716 5.376 4.660 0.000 0.000 0.337 114 W C -1.876 174.650 176.519 0.011 0.000 1.187 114 W CA -1.080 56.278 57.345 0.021 0.000 1.166 114 W CB 0.241 29.715 29.460 0.024 0.000 1.437 114 W HN 0.271 nan 8.180 nan 0.000 0.551 115 V N 2.117 122.203 119.914 0.287 0.000 2.630 115 V HA 0.524 4.644 4.120 0.000 0.000 0.305 115 V C 0.598 176.906 176.094 0.356 0.000 1.046 115 V CA -0.784 61.605 62.300 0.149 0.000 0.934 115 V CB 1.419 33.294 31.823 0.086 0.000 1.003 115 V HN 0.718 nan 8.190 nan 0.000 0.451 116 A N 4.711 127.672 122.820 0.236 0.000 3.048 116 A HA 0.280 4.600 4.320 0.000 0.000 0.264 116 A C 0.785 178.466 177.584 0.163 0.000 1.796 116 A CA -0.153 52.059 52.037 0.292 0.000 1.445 116 A CB -0.765 18.361 19.000 0.210 0.000 1.074 116 A HN 0.802 nan 8.150 nan 0.000 0.621 117 R N 0.262 120.852 120.500 0.150 0.000 2.822 117 R HA 0.229 4.569 4.340 0.000 0.000 0.277 117 R C 0.059 176.399 176.300 0.067 0.000 1.102 117 R CA -0.400 55.752 56.100 0.087 0.000 1.207 117 R CB 0.484 30.830 30.300 0.076 0.000 1.139 117 R HN 0.596 nan 8.270 nan 0.000 0.557 118 R N 0.766 121.294 120.500 0.046 0.000 2.623 118 R HA -0.076 4.264 4.340 0.000 0.000 0.271 118 R C 0.066 176.381 176.300 0.024 0.000 1.043 118 R CA 0.160 56.282 56.100 0.035 0.000 1.083 118 R CB 0.188 30.506 30.300 0.030 0.000 0.974 118 R HN 0.475 nan 8.270 nan 0.000 0.436 119 D N 3.490 123.899 120.400 0.016 0.000 3.085 119 D HA 0.165 4.805 4.640 0.000 0.000 0.243 119 D C -0.902 175.399 176.300 0.001 0.000 1.232 119 D CA 0.143 54.142 54.000 -0.003 0.000 0.913 119 D CB -0.205 40.588 40.800 -0.012 0.000 1.108 119 D HN 0.254 nan 8.370 nan 0.000 0.468 120 L N 0.773 122.002 121.223 0.010 0.000 2.409 120 L HA 0.531 4.871 4.340 0.000 0.000 0.262 120 L C -2.343 174.539 176.870 0.021 0.000 0.992 120 L CA -2.335 52.515 54.840 0.016 0.000 0.817 120 L CB 2.568 44.641 42.059 0.023 0.000 1.350 120 L HN -0.108 nan 8.230 nan 0.000 0.411 121 P HA 0.093 nan 4.420 nan 0.000 0.275 121 P C -0.875 176.449 177.300 0.041 0.000 1.228 121 P CA -0.326 62.797 63.100 0.038 0.000 0.786 121 P CB 0.650 32.377 31.700 0.045 0.000 0.927 122 E N 1.761 121.992 120.200 0.051 0.000 2.392 122 E HA 0.204 4.554 4.350 0.000 0.000 0.264 122 E C -0.743 175.883 176.600 0.044 0.000 1.024 122 E CA -0.269 56.161 56.400 0.050 0.000 0.903 122 E CB 0.200 29.933 29.700 0.055 0.000 0.963 122 E HN 0.339 nan 8.360 nan 0.000 0.432 123 L N 3.298 124.544 121.223 0.039 0.000 2.334 123 L HA 0.335 4.675 4.340 0.000 0.000 0.273 123 L C 0.041 176.924 176.870 0.022 0.000 1.013 123 L CA -1.248 53.590 54.840 -0.004 0.000 0.816 123 L CB 1.477 43.475 42.059 -0.101 0.000 1.278 123 L HN 0.691 nan 8.230 nan 0.000 0.431 124 D N 0.758 121.155 120.400 -0.004 0.000 2.447 124 D HA 0.086 4.726 4.640 0.000 0.000 0.265 124 D C 1.218 177.521 176.300 0.004 0.000 1.250 124 D CA -0.234 53.777 54.000 0.017 0.000 1.046 124 D CB 0.631 41.464 40.800 0.055 0.000 1.095 124 D HN 0.566 nan 8.370 nan 0.000 0.555 125 G N -1.896 106.859 108.800 -0.076 0.000 2.509 125 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 125 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 125 G C 0.950 175.706 174.900 -0.238 0.000 1.124 125 G CA 0.635 45.653 45.100 -0.138 0.000 0.776 125 G HN 0.640 nan 8.290 nan 0.000 0.547 126 H N -1.177 117.862 119.070 -0.052 0.000 2.575 126 H HA 0.348 4.904 4.556 0.000 0.000 0.267 126 H C 1.990 177.012 175.328 -0.510 0.000 0.966 126 H CA 0.331 56.254 56.048 -0.208 0.000 1.165 126 H CB 0.722 30.335 29.762 -0.249 0.000 1.433 126 H HN 0.360 nan 8.280 nan 0.000 0.544 127 G N 0.319 108.765 108.800 -0.589 0.000 2.159 127 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 127 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 127 G C -0.248 174.354 174.900 -0.498 0.000 0.986 127 G CA -0.318 44.247 45.100 -0.892 0.000 0.651 127 G HN 0.382 nan 8.290 nan 0.000 0.523 128 H N 0.377 119.377 119.070 -0.117 0.000 2.495 128 H HA 0.438 4.994 4.556 0.000 0.000 0.350 128 H C 0.589 175.883 175.328 -0.056 0.000 1.202 128 H CA -0.903 55.110 56.048 -0.060 0.000 1.322 128 H CB 0.442 30.198 29.762 -0.009 0.000 1.544 128 H HN 0.112 nan 8.280 nan 0.000 0.565 129 N N 1.293 120.053 118.700 0.100 0.000 2.412 129 N HA -0.074 4.666 4.740 0.000 0.000 0.258 129 N C 1.331 176.870 175.510 0.049 0.000 1.236 129 N CA 0.202 53.281 53.050 0.048 0.000 0.882 129 N CB 1.000 39.503 38.487 0.027 0.000 1.066 129 N HN 0.595 nan 8.380 nan 0.000 0.465 130 K N 2.466 122.895 120.400 0.049 0.000 2.062 130 K HA 0.070 4.391 4.320 0.000 0.000 0.205 130 K C 0.064 176.687 176.600 0.038 0.000 1.051 130 K CA 0.913 57.230 56.287 0.049 0.000 0.941 130 K CB 0.213 32.746 32.500 0.056 0.000 0.719 130 K HN 0.526 nan 8.250 nan 0.000 0.440 131 I N 1.709 122.323 120.570 0.073 0.000 2.404 131 I HA 0.280 4.450 4.170 0.000 0.000 0.293 131 I C -0.831 175.320 176.117 0.056 0.000 0.992 131 I CA -0.798 60.571 61.300 0.115 0.000 1.149 131 I CB 1.944 40.105 38.000 0.269 0.000 1.315 131 I HN -0.004 nan 8.210 nan 0.000 0.446 132 K N 6.235 126.577 120.400 -0.097 0.000 2.532 132 K HA 0.460 4.780 4.320 0.000 0.000 0.265 132 K C -2.799 173.390 176.600 -0.685 0.000 0.948 132 K CA -1.752 54.294 56.287 -0.401 0.000 0.842 132 K CB 2.579 34.878 32.500 -0.336 0.000 1.392 132 K HN 0.215 nan 8.250 nan 0.000 0.436 133 P HA -0.003 nan 4.420 nan 0.000 0.268 133 P C 0.240 177.230 177.300 -0.517 0.000 1.204 133 P CA 0.115 62.492 63.100 -1.205 0.000 0.768 133 P CB 0.635 31.625 31.700 -1.184 0.000 0.842 134 M N 3.502 122.922 119.600 -0.298 0.000 2.279 134 M HA -0.200 4.280 4.480 0.000 0.000 0.264 134 M C 1.869 178.110 176.300 -0.098 0.000 1.062 134 M CA 1.818 57.031 55.300 -0.144 0.000 1.099 134 M CB -0.279 32.307 32.600 -0.022 0.000 1.394 134 M HN 0.291 nan 8.290 nan 0.000 0.426 135 K N -0.556 119.772 120.400 -0.120 0.000 2.280 135 K HA -0.068 4.252 4.320 0.000 0.000 0.202 135 K C 1.263 177.805 176.600 -0.095 0.000 1.047 135 K CA 1.481 57.721 56.287 -0.079 0.000 0.942 135 K CB -0.337 32.119 32.500 -0.074 0.000 0.739 135 K HN 0.336 nan 8.250 nan 0.000 0.457 136 A N 0.727 123.451 122.820 -0.159 0.000 2.348 136 A HA 0.457 4.777 4.320 0.000 0.000 0.224 136 A C 0.665 178.175 177.584 -0.125 0.000 1.227 136 A CA -0.017 51.932 52.037 -0.146 0.000 0.885 136 A CB 0.277 19.160 19.000 -0.196 0.000 0.933 136 A HN 0.352 nan 8.150 nan 0.000 0.506 137 A N 0.802 123.559 122.820 -0.106 0.000 2.322 137 A HA 0.669 4.989 4.320 0.000 0.000 0.327 137 A C 0.526 178.207 177.584 0.161 0.000 1.394 137 A CA 0.078 52.079 52.037 -0.060 0.000 0.921 137 A CB -0.335 18.475 19.000 -0.316 0.000 1.153 137 A HN 1.094 nan 8.150 nan 0.000 0.523 138 A N 1.816 124.715 122.820 0.133 0.000 2.545 138 A HA 0.458 4.778 4.320 0.000 0.000 0.253 138 A C 1.618 179.313 177.584 0.184 0.000 1.074 138 A CA 0.911 53.022 52.037 0.124 0.000 0.760 138 A CB -0.594 18.442 19.000 0.060 0.000 1.005 138 A HN 2.612 nan 8.150 nan 0.000 0.506 139 G N 1.434 110.310 108.800 0.127 0.000 2.176 139 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 139 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 139 G C 0.020 174.973 174.900 0.088 0.000 0.979 139 G CA 0.338 45.478 45.100 0.067 0.000 0.641 139 G HN 0.667 nan 8.290 nan 0.000 0.530 140 F N 3.040 123.052 119.950 0.103 0.000 2.399 140 F HA 0.663 5.190 4.527 0.000 0.000 0.342 140 F C 1.155 177.048 175.800 0.155 0.000 1.106 140 F CA 0.403 58.452 58.000 0.083 0.000 1.196 140 F CB 0.862 39.865 39.000 0.005 0.000 1.163 140 F HN 0.427 nan 8.300 nan 0.000 0.547 141 H N -0.248 118.895 119.070 0.121 0.000 3.014 141 H HA 0.399 4.955 4.556 0.000 0.000 0.337 141 H C -1.574 173.801 175.328 0.079 0.000 1.320 141 H CA -1.191 54.906 56.048 0.082 0.000 1.128 141 H CB 0.413 30.190 29.762 0.026 0.000 1.862 141 H HN 0.251 nan 8.280 nan 0.000 0.536 142 V N 2.683 122.660 119.914 0.105 0.000 2.446 142 V HA -0.004 4.116 4.120 0.000 0.000 0.276 142 V C 1.468 177.594 176.094 0.054 0.000 1.030 142 V CA 0.920 63.246 62.300 0.043 0.000 1.033 142 V CB 0.652 32.519 31.823 0.074 0.000 0.993 142 V HN 0.895 nan 8.190 nan 0.000 0.477 143 S N 3.243 118.915 115.700 -0.048 0.000 2.503 143 S HA 0.566 5.036 4.470 0.000 0.000 0.215 143 S C 0.542 175.159 174.600 0.029 0.000 1.003 143 S CA 0.314 58.514 58.200 0.001 0.000 0.910 143 S CB 0.441 63.583 63.200 -0.097 0.000 0.790 143 S HN 1.244 nan 8.310 nan 0.000 0.514 144 A N -0.407 122.425 122.820 0.021 0.000 2.599 144 A HA 0.714 5.034 4.320 0.000 0.000 0.294 144 A C 0.206 177.805 177.584 0.024 0.000 1.055 144 A CA -0.202 51.849 52.037 0.024 0.000 0.683 144 A CB 0.405 19.414 19.000 0.016 0.000 1.278 144 A HN 1.747 nan 8.150 nan 0.000 0.412 145 G N 0.274 109.089 108.800 0.025 0.000 2.757 145 G HA2 0.331 4.291 3.960 0.000 0.000 0.638 145 G HA3 0.331 4.291 3.960 0.000 0.000 0.638 145 G C -0.378 174.540 174.900 0.031 0.000 1.344 145 G CA -0.005 45.110 45.100 0.026 0.000 0.855 145 G HN 1.806 nan 8.290 nan 0.000 0.537 146 K N 0.419 120.837 120.400 0.031 0.000 2.379 146 K HA 0.330 4.650 4.320 0.000 0.000 0.284 146 K C 0.527 177.151 176.600 0.041 0.000 1.044 146 K CA -0.276 56.032 56.287 0.034 0.000 0.974 146 K CB 0.474 32.994 32.500 0.033 0.000 0.962 146 K HN 0.664 nan 8.250 nan 0.000 0.474 147 N N 6.393 125.119 118.700 0.044 0.000 2.405 147 N HA 0.097 4.837 4.740 0.000 0.000 0.260 147 N C -1.909 173.632 175.510 0.051 0.000 1.152 147 N CA -1.938 51.143 53.050 0.051 0.000 0.948 147 N CB 0.938 39.457 38.487 0.053 0.000 1.111 147 N HN 0.438 nan 8.380 nan 0.000 0.485 148 P HA -0.001 nan 4.420 nan 0.000 0.226 148 P C 0.395 177.731 177.300 0.059 0.000 1.153 148 P CA 0.480 63.615 63.100 0.058 0.000 0.777 148 P CB 0.246 31.986 31.700 0.066 0.000 0.794 149 I N 0.379 120.986 120.570 0.062 0.000 2.668 149 I HA 0.111 4.281 4.170 0.000 0.000 0.285 149 I C 1.669 177.814 176.117 0.047 0.000 1.168 149 I CA 1.358 62.694 61.300 0.060 0.000 1.424 149 I CB -0.445 37.592 38.000 0.062 0.000 1.377 149 I HN 0.174 nan 8.210 nan 0.000 0.560 150 G N 5.124 113.950 108.800 0.043 0.000 2.194 150 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 150 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 150 G C 0.158 175.075 174.900 0.028 0.000 0.987 150 G CA -0.575 44.544 45.100 0.032 0.000 0.635 150 G HN 0.450 nan 8.290 nan 0.000 0.520 151 L N 2.556 123.799 121.223 0.033 0.000 2.395 151 L HA 0.410 4.750 4.340 0.000 0.000 0.269 151 L C -1.493 175.390 176.870 0.022 0.000 1.133 151 L CA -2.024 52.834 54.840 0.029 0.000 0.812 151 L CB 0.738 42.820 42.059 0.038 0.000 1.125 151 L HN -0.024 nan 8.230 nan 0.000 0.452 152 P HA 0.074 nan 4.420 nan 0.000 0.271 152 P C -0.875 176.424 177.300 -0.002 0.000 1.218 152 P CA -0.174 62.923 63.100 -0.004 0.000 0.780 152 P CB 0.928 32.624 31.700 -0.007 0.000 0.901 153 V N 4.016 123.906 119.914 -0.041 0.000 2.384 153 V HA 0.410 4.530 4.120 0.000 0.000 0.287 153 V C 0.639 176.663 176.094 -0.117 0.000 1.020 153 V CA -0.546 61.724 62.300 -0.051 0.000 0.850 153 V CB 1.051 32.837 31.823 -0.060 0.000 0.987 153 V HN 0.497 nan 8.190 nan 0.000 0.436 154 R N 2.705 123.183 120.500 -0.037 0.000 2.393 154 R HA 0.675 5.015 4.340 0.000 0.000 0.310 154 R C 0.344 176.600 176.300 -0.074 0.000 0.968 154 R CA -0.271 55.814 56.100 -0.025 0.000 0.867 154 R CB 1.716 32.095 30.300 0.132 0.000 1.124 154 R HN 0.889 nan 8.270 nan 0.000 0.450 155 G N 0.772 109.551 108.800 -0.034 0.000 2.557 155 G HA2 0.132 4.092 3.960 0.000 0.000 0.292 155 G HA3 0.132 4.092 3.960 0.000 0.000 0.292 155 G C 1.024 175.923 174.900 -0.003 0.000 1.237 155 G CA -0.445 44.700 45.100 0.075 0.000 0.978 155 G HN 0.965 nan 8.290 nan 0.000 0.498 156 C N -0.883 118.433 119.300 0.026 0.000 2.437 156 C HA 0.026 4.486 4.460 0.000 0.000 0.283 156 C C 1.695 176.756 174.990 0.119 0.000 1.424 156 C CA 0.808 59.879 59.018 0.089 0.000 1.782 156 C CB -0.860 26.921 27.740 0.069 0.000 1.833 156 C HN 0.645 nan 8.230 nan 0.000 0.532 157 D N 0.954 121.412 120.400 0.096 0.000 2.336 157 D HA 0.020 4.660 4.640 0.000 0.000 0.229 157 D C 1.149 177.497 176.300 0.080 0.000 1.061 157 D CA 0.014 54.062 54.000 0.080 0.000 0.875 157 D CB -0.823 40.018 40.800 0.067 0.000 0.904 157 D HN 0.676 nan 8.370 nan 0.000 0.525 158 L N -1.521 119.769 121.223 0.112 0.000 4.232 158 L HA -0.239 4.101 4.340 0.000 0.000 0.415 158 L C -0.104 176.804 176.870 0.063 0.000 1.168 158 L CA 0.449 55.357 54.840 0.113 0.000 0.966 158 L CB -1.812 40.299 42.059 0.087 0.000 2.052 158 L HN 0.070 nan 8.230 nan 0.000 0.887 159 E N 0.696 120.919 120.200 0.038 0.000 2.202 159 E HA 0.565 4.915 4.350 0.000 0.000 0.272 159 E C -0.007 176.568 176.600 -0.043 0.000 0.951 159 E CA -0.721 55.681 56.400 0.002 0.000 0.813 159 E CB 1.081 30.783 29.700 0.003 0.000 1.151 159 E HN 0.070 nan 8.360 nan 0.000 0.398 160 I N 3.188 123.722 120.570 -0.059 0.000 2.471 160 I HA 0.133 4.303 4.170 0.000 0.000 0.286 160 I C 0.897 176.903 176.117 -0.185 0.000 1.079 160 I CA 0.259 61.496 61.300 -0.106 0.000 1.398 160 I CB 0.440 38.400 38.000 -0.068 0.000 1.403 160 I HN 0.661 nan 8.210 nan 0.000 0.530 161 A N 4.751 127.363 122.820 -0.347 0.000 2.197 161 A HA 0.626 4.946 4.320 0.000 0.000 0.210 161 A C 0.965 178.332 177.584 -0.362 0.000 1.180 161 A CA 0.712 52.450 52.037 -0.498 0.000 0.846 161 A CB 0.264 18.486 19.000 -1.297 0.000 0.884 161 A HN 0.869 nan 8.150 nan 0.000 0.487 162 G N -0.478 108.164 108.800 -0.263 0.000 2.335 162 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 162 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 162 G C -1.663 173.186 174.900 -0.085 0.000 1.261 162 G CA -0.208 44.806 45.100 -0.144 0.000 0.871 162 G HN 0.576 nan 8.290 nan 0.000 0.491 163 K N -0.992 119.386 120.400 -0.037 0.000 2.477 163 K HA 0.755 5.075 4.320 0.000 0.000 0.255 163 K C -1.016 175.597 176.600 0.022 0.000 0.952 163 K CA -0.979 55.303 56.287 -0.007 0.000 0.826 163 K CB 2.638 35.138 32.500 -0.001 0.000 1.331 163 K HN 0.398 nan 8.250 nan 0.000 0.437 164 V N 2.306 122.243 119.914 0.038 0.000 2.555 164 V HA 0.045 4.165 4.120 0.000 0.000 0.286 164 V C 0.948 177.080 176.094 0.063 0.000 1.044 164 V CA -0.184 62.154 62.300 0.063 0.000 1.026 164 V CB 0.991 32.857 31.823 0.071 0.000 0.981 164 V HN 0.794 nan 8.190 nan 0.000 0.480 165 V N -0.465 119.497 119.914 0.080 0.000 3.604 165 V HA 0.536 4.656 4.120 0.000 0.000 0.277 165 V C 0.155 176.306 176.094 0.095 0.000 1.399 165 V CA 0.352 62.697 62.300 0.075 0.000 1.034 165 V CB 0.699 32.561 31.823 0.066 0.000 0.824 165 V HN 0.782 nan 8.190 nan 0.000 0.439 166 D N -0.907 119.574 120.400 0.136 0.000 2.710 166 D HA 0.516 5.156 4.640 0.000 0.000 0.276 166 D C -1.642 174.790 176.300 0.220 0.000 1.267 166 D CA -0.378 53.713 54.000 0.152 0.000 0.772 166 D CB 2.211 43.096 40.800 0.141 0.000 1.299 166 D HN 0.151 nan 8.370 nan 0.000 0.421 167 I N 1.153 121.843 120.570 0.200 0.000 2.433 167 I HA 0.387 4.557 4.170 0.000 0.000 0.292 167 I C -0.693 175.599 176.117 0.291 0.000 1.001 167 I CA -0.745 60.698 61.300 0.239 0.000 1.119 167 I CB 1.438 39.525 38.000 0.144 0.000 1.289 167 I HN 0.173 nan 8.210 nan 0.000 0.438 168 W N 6.622 127.971 121.300 0.081 0.000 2.361 168 W HA 0.539 5.199 4.660 0.000 0.000 0.309 168 W C -0.227 176.320 176.519 0.047 0.000 1.122 168 W CA -0.732 56.658 57.345 0.074 0.000 1.208 168 W CB 1.354 30.902 29.460 0.147 0.000 1.246 168 W HN 0.161 nan 8.180 nan 0.000 0.490 169 V N 0.729 120.696 119.914 0.088 0.000 2.715 169 V HA 0.489 4.609 4.120 0.000 0.000 0.310 169 V C -0.430 175.622 176.094 -0.070 0.000 1.054 169 V CA -1.022 61.258 62.300 -0.033 0.000 0.928 169 V CB 2.021 33.715 31.823 -0.216 0.000 1.007 169 V HN 0.474 nan 8.190 nan 0.000 0.437 170 D N 3.236 123.616 120.400 -0.032 0.000 2.316 170 D HA 0.254 4.894 4.640 0.000 0.000 0.245 170 D C 0.966 177.221 176.300 -0.075 0.000 1.171 170 D CA -0.326 53.664 54.000 -0.016 0.000 0.856 170 D CB 1.405 42.220 40.800 0.025 0.000 1.090 170 D HN 0.457 nan 8.370 nan 0.000 0.476 171 I N 6.086 126.589 120.570 -0.112 0.000 2.110 171 I HA -0.124 4.046 4.170 0.000 0.000 0.236 171 I C -0.567 175.637 176.117 0.146 0.000 1.068 171 I CA 0.699 61.944 61.300 -0.092 0.000 1.333 171 I CB -2.458 35.492 38.000 -0.082 0.000 1.054 171 I HN 0.444 nan 8.210 nan 0.000 0.402 172 P HA -0.152 nan 4.420 nan 0.000 0.218 172 P C 1.096 178.462 177.300 0.110 0.000 1.148 172 P CA 1.534 64.709 63.100 0.125 0.000 0.822 172 P CB -0.096 31.655 31.700 0.085 0.000 0.784 173 E N -0.928 119.327 120.200 0.092 0.000 2.481 173 E HA 0.056 4.406 4.350 0.000 0.000 0.198 173 E C -0.158 176.500 176.600 0.095 0.000 1.027 173 E CA -0.175 56.271 56.400 0.076 0.000 0.900 173 E CB -0.036 29.692 29.700 0.047 0.000 0.993 173 E HN 0.280 nan 8.360 nan 0.000 0.482 174 Q N 0.449 120.344 119.800 0.157 0.000 2.443 174 Q HA -0.202 4.138 4.340 0.000 0.000 0.362 174 Q C -0.587 175.491 176.000 0.130 0.000 1.423 174 Q CA 0.747 56.686 55.803 0.227 0.000 1.037 174 Q CB -1.247 27.608 28.738 0.195 0.000 1.208 174 Q HN 0.349 nan 8.270 nan 0.000 0.334 175 M N -0.177 119.480 119.600 0.096 0.000 2.470 175 M HA 0.595 5.075 4.480 0.000 0.000 0.285 175 M C -1.255 175.070 176.300 0.041 0.000 1.213 175 M CA -0.439 54.893 55.300 0.053 0.000 0.901 175 M CB 2.167 34.784 32.600 0.028 0.000 1.718 175 M HN 0.324 nan 8.290 nan 0.000 0.469 176 A N 2.853 125.694 122.820 0.035 0.000 2.362 176 A HA 0.483 4.803 4.320 0.000 0.000 0.276 176 A C 0.299 177.878 177.584 -0.008 0.000 1.153 176 A CA -0.176 51.885 52.037 0.040 0.000 0.813 176 A CB 0.333 19.361 19.000 0.047 0.000 1.081 176 A HN 1.022 nan 8.150 nan 0.000 0.507 177 R N 1.038 121.535 120.500 -0.005 0.000 2.225 177 R HA 0.293 4.633 4.340 0.000 0.000 0.194 177 R C -0.892 175.132 176.300 -0.460 0.000 0.949 177 R CA 0.706 56.678 56.100 -0.214 0.000 1.088 177 R CB 0.423 30.624 30.300 -0.164 0.000 1.106 177 R HN 0.694 nan 8.270 nan 0.000 0.566 178 F N -0.024 119.968 119.950 0.071 0.000 2.626 178 F HA 0.442 4.969 4.527 0.000 0.000 0.311 178 F C -0.633 175.203 175.800 0.061 0.000 1.088 178 F CA -0.960 57.042 58.000 0.004 0.000 0.949 178 F CB 1.487 40.400 39.000 -0.145 0.000 1.322 178 F HN -0.304 nan 8.300 nan 0.000 0.461 179 L N 1.459 122.820 121.223 0.230 0.000 2.307 179 L HA 0.449 4.789 4.340 0.000 0.000 0.284 179 L C -0.335 176.606 176.870 0.119 0.000 1.023 179 L CA -0.581 54.367 54.840 0.180 0.000 0.810 179 L CB 1.732 43.871 42.059 0.134 0.000 1.231 179 L HN 0.630 nan 8.230 nan 0.000 0.423 180 E N 2.767 123.063 120.200 0.160 0.000 2.167 180 E HA 0.408 4.758 4.350 0.000 0.000 0.284 180 E C -1.419 175.239 176.600 0.096 0.000 1.016 180 E CA -0.536 55.922 56.400 0.097 0.000 0.817 180 E CB 1.411 31.275 29.700 0.273 0.000 1.080 180 E HN 0.304 nan 8.360 nan 0.000 0.397 181 V N 4.746 124.698 119.914 0.063 0.000 2.495 181 V HA 0.226 4.346 4.120 0.000 0.000 0.298 181 V C -0.184 175.937 176.094 0.045 0.000 1.031 181 V CA -0.762 61.578 62.300 0.068 0.000 0.871 181 V CB 1.616 33.503 31.823 0.107 0.000 0.988 181 V HN 0.737 nan 8.190 nan 0.000 0.432 182 E N 4.438 124.656 120.200 0.030 0.000 2.200 182 E HA 0.532 4.882 4.350 0.000 0.000 0.283 182 E C -0.942 175.654 176.600 -0.006 0.000 1.015 182 E CA -0.491 55.919 56.400 0.016 0.000 0.819 182 E CB 1.066 30.776 29.700 0.017 0.000 1.081 182 E HN 0.574 nan 8.360 nan 0.000 0.397 183 L N 3.574 124.794 121.223 -0.005 0.000 2.472 183 L HA 0.238 4.578 4.340 0.000 0.000 0.256 183 L C 1.483 178.339 176.870 -0.023 0.000 1.111 183 L CA -0.632 54.195 54.840 -0.022 0.000 0.800 183 L CB 0.326 42.385 42.059 0.000 0.000 1.286 183 L HN 0.568 nan 8.230 nan 0.000 0.479 184 K N 1.014 121.396 120.400 -0.029 0.000 2.211 184 K HA -0.199 4.121 4.320 0.000 0.000 0.204 184 K C 1.185 177.777 176.600 -0.013 0.000 1.047 184 K CA 1.918 58.191 56.287 -0.023 0.000 0.935 184 K CB -0.231 32.254 32.500 -0.026 0.000 0.728 184 K HN 0.705 nan 8.250 nan 0.000 0.452 185 D N -1.659 118.735 120.400 -0.009 0.000 2.340 185 D HA 0.097 4.737 4.640 0.000 0.000 0.220 185 D C 1.157 177.454 176.300 -0.006 0.000 1.039 185 D CA 0.696 54.692 54.000 -0.007 0.000 0.866 185 D CB -0.060 40.737 40.800 -0.006 0.000 0.913 185 D HN 0.356 nan 8.370 nan 0.000 0.523 186 G N 0.119 108.916 108.800 -0.005 0.000 2.195 186 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 186 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 186 G C 0.474 175.374 174.900 -0.001 0.000 0.984 186 G CA 0.458 45.556 45.100 -0.002 0.000 0.633 186 G HN 0.813 nan 8.290 nan 0.000 0.525 187 S N 0.016 115.714 115.700 -0.004 0.000 2.645 187 S HA 0.758 5.228 4.470 0.000 0.000 0.266 187 S C 0.300 174.898 174.600 -0.003 0.000 1.258 187 S CA 0.727 58.923 58.200 -0.007 0.000 0.990 187 S CB 1.838 65.028 63.200 -0.017 0.000 0.967 187 S HN 1.643 nan 8.310 nan 0.000 0.556 188 T N -1.185 113.364 114.554 -0.008 0.000 2.930 188 T HA 0.818 5.168 4.350 0.000 0.000 0.290 188 T C -0.862 173.811 174.700 -0.045 0.000 1.052 188 T CA -1.126 60.971 62.100 -0.005 0.000 1.017 188 T CB 1.280 70.159 68.868 0.018 0.000 1.137 188 T HN 0.656 nan 8.240 nan 0.000 0.511 189 R N 0.382 120.853 120.500 -0.048 0.000 2.774 189 R HA 0.536 4.876 4.340 0.000 0.000 0.272 189 R C -1.091 175.116 176.300 -0.154 0.000 1.000 189 R CA -0.892 55.142 56.100 -0.111 0.000 0.906 189 R CB 1.723 31.987 30.300 -0.061 0.000 1.227 189 R HN 0.701 nan 8.270 nan 0.000 0.468 190 L N 2.359 123.413 121.223 -0.282 0.000 2.325 190 L HA 0.559 4.899 4.340 0.000 0.000 0.279 190 L C -0.181 176.628 176.870 -0.102 0.000 1.054 190 L CA -0.704 53.930 54.840 -0.343 0.000 0.804 190 L CB 0.860 42.434 42.059 -0.809 0.000 1.200 190 L HN 0.253 nan 8.230 nan 0.000 0.436 191 L N 4.471 125.736 121.223 0.070 0.000 2.356 191 L HA 0.460 4.800 4.340 0.000 0.000 0.277 191 L C -2.302 174.722 176.870 0.257 0.000 0.996 191 L CA -1.969 52.953 54.840 0.138 0.000 0.822 191 L CB 2.469 44.590 42.059 0.104 0.000 1.256 191 L HN 0.309 nan 8.230 nan 0.000 0.413 192 P HA 0.050 nan 4.420 nan 0.000 0.267 192 P C 0.445 177.692 177.300 -0.088 0.000 1.209 192 P CA -0.386 62.672 63.100 -0.069 0.000 0.763 192 P CB 0.772 32.431 31.700 -0.068 0.000 0.816 193 M N 3.413 122.914 119.600 -0.164 0.000 2.267 193 M HA -0.197 4.283 4.480 0.000 0.000 0.263 193 M C 1.251 177.516 176.300 -0.057 0.000 1.063 193 M CA 1.982 57.236 55.300 -0.077 0.000 1.090 193 M CB -0.960 31.578 32.600 -0.103 0.000 1.392 193 M HN 0.268 nan 8.290 nan 0.000 0.422 194 Q N -1.454 118.295 119.800 -0.085 0.000 2.482 194 Q HA 0.114 4.454 4.340 0.000 0.000 0.209 194 Q C 0.773 176.757 176.000 -0.028 0.000 0.961 194 Q CA 0.719 56.490 55.803 -0.053 0.000 0.945 194 Q CB -0.055 28.645 28.738 -0.064 0.000 1.012 194 Q HN 0.403 nan 8.270 nan 0.000 0.515 195 M N 0.034 119.622 119.600 -0.021 0.000 2.496 195 M HA 0.263 4.743 4.480 0.000 0.000 0.330 195 M C -0.252 176.055 176.300 0.011 0.000 1.133 195 M CA -0.056 55.241 55.300 -0.006 0.000 0.964 195 M CB 0.601 33.194 32.600 -0.013 0.000 1.401 195 M HN -0.002 nan 8.290 nan 0.000 0.520 196 V N -1.434 118.494 119.914 0.024 0.000 3.001 196 V HA 0.681 4.801 4.120 0.000 0.000 0.314 196 V C -0.790 175.339 176.094 0.059 0.000 1.099 196 V CA -1.015 61.314 62.300 0.048 0.000 0.989 196 V CB 2.895 34.754 31.823 0.060 0.000 1.040 196 V HN 0.281 nan 8.190 nan 0.000 0.434 197 K N 2.235 122.689 120.400 0.090 0.000 2.425 197 K HA 0.673 4.993 4.320 0.000 0.000 0.259 197 K C -1.415 175.239 176.600 0.091 0.000 0.978 197 K CA -0.612 55.730 56.287 0.091 0.000 0.883 197 K CB 1.834 34.409 32.500 0.124 0.000 1.110 197 K HN 0.736 nan 8.250 nan 0.000 0.436 198 V N 5.595 125.548 119.914 0.066 0.000 2.427 198 V HA 0.121 4.241 4.120 0.000 0.000 0.268 198 V C 0.076 176.201 176.094 0.052 0.000 1.046 198 V CA -0.221 62.116 62.300 0.061 0.000 0.970 198 V CB 0.859 32.712 31.823 0.050 0.000 1.001 198 V HN 0.829 nan 8.190 nan 0.000 0.476 199 Q N 2.525 122.358 119.800 0.054 0.000 2.286 199 Q HA 0.358 4.698 4.340 0.000 0.000 0.250 199 Q C 1.368 177.389 176.000 0.034 0.000 1.021 199 Q CA -0.133 55.694 55.803 0.039 0.000 0.930 199 Q CB 1.215 29.975 28.738 0.036 0.000 1.266 199 Q HN 0.751 nan 8.270 nan 0.000 0.491 200 S N 0.273 115.988 115.700 0.025 0.000 2.402 200 S HA -0.140 4.330 4.470 0.000 0.000 0.229 200 S C 0.983 175.598 174.600 0.024 0.000 1.021 200 S CA 1.657 59.871 58.200 0.023 0.000 0.974 200 S CB -0.238 62.972 63.200 0.016 0.000 0.800 200 S HN 0.765 nan 8.310 nan 0.000 0.484 201 N N 1.378 120.093 118.700 0.025 0.000 2.170 201 N HA 0.195 4.935 4.740 0.000 0.000 0.222 201 N C -0.000 175.528 175.510 0.030 0.000 1.218 201 N CA -0.470 52.595 53.050 0.024 0.000 0.889 201 N CB 0.198 38.696 38.487 0.018 0.000 1.083 201 N HN 0.807 nan 8.380 nan 0.000 0.520 202 R N -2.237 118.287 120.500 0.041 0.000 2.752 202 R HA 0.562 4.902 4.340 0.000 0.000 0.277 202 R C -2.123 174.220 176.300 0.071 0.000 1.024 202 R CA -0.920 55.212 56.100 0.053 0.000 0.866 202 R CB 0.553 30.890 30.300 0.062 0.000 1.278 202 R HN -0.200 nan 8.270 nan 0.000 0.473 203 V N 1.285 121.247 119.914 0.081 0.000 2.409 203 V HA 0.346 4.466 4.120 0.000 0.000 0.291 203 V C -1.032 175.142 176.094 0.132 0.000 1.020 203 V CA -0.675 61.684 62.300 0.098 0.000 0.848 203 V CB 1.083 32.956 31.823 0.083 0.000 0.990 203 V HN 0.727 nan 8.190 nan 0.000 0.430 204 H N 3.787 122.892 119.070 0.059 0.000 2.467 204 H HA 0.677 5.233 4.556 0.000 0.000 0.326 204 H C -0.872 174.511 175.328 0.092 0.000 1.094 204 H CA -0.377 55.712 56.048 0.069 0.000 1.253 204 H CB 1.756 31.546 29.762 0.048 0.000 1.439 204 H HN 0.394 nan 8.280 nan 0.000 0.479 205 V N 6.861 126.517 119.914 -0.430 0.000 2.284 205 V HA 0.068 4.188 4.120 0.000 0.000 0.274 205 V C 1.259 177.176 176.094 -0.296 0.000 1.023 205 V CA -0.650 61.536 62.300 -0.190 0.000 0.808 205 V CB 0.892 32.752 31.823 0.061 0.000 1.035 205 V HN 0.945 nan 8.190 nan 0.000 0.445 206 N N 4.013 122.633 118.700 -0.133 0.000 2.188 206 N HA -0.161 4.579 4.740 0.000 0.000 0.184 206 N C 1.769 177.268 175.510 -0.019 0.000 1.018 206 N CA 1.525 54.574 53.050 -0.002 0.000 0.858 206 N CB 0.367 38.910 38.487 0.094 0.000 0.989 206 N HN 0.730 nan 8.380 nan 0.000 0.426 207 A N 0.870 123.663 122.820 -0.044 0.000 2.014 207 A HA 0.139 4.459 4.320 0.000 0.000 0.218 207 A C 0.978 178.513 177.584 -0.081 0.000 1.163 207 A CA 0.619 52.619 52.037 -0.061 0.000 0.652 207 A CB 0.025 18.981 19.000 -0.073 0.000 0.808 207 A HN 0.266 nan 8.150 nan 0.000 0.449 208 L N -0.050 121.117 121.223 -0.093 0.000 2.370 208 L HA 0.411 4.751 4.340 0.000 0.000 0.266 208 L C 0.020 176.934 176.870 0.075 0.000 1.002 208 L CA -0.824 53.963 54.840 -0.089 0.000 0.818 208 L CB 2.329 44.180 42.059 -0.347 0.000 1.325 208 L HN 0.207 nan 8.230 nan 0.000 0.418 209 S N -0.784 114.980 115.700 0.107 0.000 2.632 209 S HA 0.199 4.669 4.470 0.000 0.000 0.271 209 S C 1.142 175.936 174.600 0.323 0.000 1.260 209 S CA -0.127 58.175 58.200 0.171 0.000 1.010 209 S CB 1.620 64.883 63.200 0.106 0.000 0.965 209 S HN 0.766 nan 8.310 nan 0.000 0.534 210 S N 0.879 116.726 115.700 0.246 0.000 2.374 210 S HA -0.260 4.211 4.470 0.000 0.000 0.227 210 S C 1.364 176.106 174.600 0.236 0.000 1.037 210 S CA 1.537 59.845 58.200 0.181 0.000 1.024 210 S CB -1.118 62.084 63.200 0.004 0.000 0.861 210 S HN 0.914 nan 8.310 nan 0.000 0.456 211 D N 1.394 121.894 120.400 0.168 0.000 2.378 211 D HA -0.053 4.587 4.640 0.000 0.000 0.222 211 D C 1.641 178.044 176.300 0.173 0.000 0.980 211 D CA 0.514 54.596 54.000 0.137 0.000 0.907 211 D CB -0.319 40.535 40.800 0.090 0.000 0.899 211 D HN 0.495 nan 8.370 nan 0.000 0.527 212 L N -1.108 120.255 121.223 0.233 0.000 2.616 212 L HA 0.160 4.501 4.340 0.000 0.000 0.229 212 L C 1.596 178.601 176.870 0.224 0.000 1.110 212 L CA -0.256 54.707 54.840 0.205 0.000 0.884 212 L CB -0.140 41.993 42.059 0.124 0.000 1.115 212 L HN -0.185 nan 8.230 nan 0.000 0.481 213 F N 0.916 120.914 119.950 0.081 0.000 2.216 213 F HA -0.192 4.335 4.527 0.000 0.000 0.300 213 F C 2.579 178.370 175.800 -0.015 0.000 1.085 213 F CA 1.336 59.362 58.000 0.043 0.000 1.326 213 F CB -0.494 38.515 39.000 0.016 0.000 1.027 213 F HN 0.062 nan 8.300 nan 0.000 0.497 214 A N -0.154 122.764 122.820 0.165 0.000 2.015 214 A HA 0.013 4.334 4.320 0.000 0.000 0.219 214 A C 2.475 180.034 177.584 -0.041 0.000 1.163 214 A CA 1.464 53.531 52.037 0.050 0.000 0.646 214 A CB -1.410 17.617 19.000 0.046 0.000 0.806 214 A HN 0.376 nan 8.150 nan 0.000 0.448 215 G N -0.466 108.308 108.800 -0.044 0.000 2.744 215 G HA2 0.201 4.161 3.960 0.000 0.000 0.211 215 G HA3 0.201 4.161 3.960 0.000 0.000 0.211 215 G C 0.608 175.106 174.900 -0.669 0.000 1.143 215 G CA -0.173 44.821 45.100 -0.176 0.000 0.788 215 G HN 0.472 nan 8.290 nan 0.000 0.534 216 I N 2.028 122.171 120.570 -0.712 0.000 2.752 216 I HA 0.067 4.237 4.170 0.000 0.000 0.289 216 I C -1.889 173.895 176.117 -0.554 0.000 1.197 216 I CA -1.525 59.239 61.300 -0.893 0.000 1.432 216 I CB 0.793 38.543 38.000 -0.417 0.000 1.359 216 I HN -0.056 nan 8.210 nan 0.000 0.571 217 P HA 0.025 nan 4.420 nan 0.000 0.266 217 P C -0.375 176.749 177.300 -0.293 0.000 1.195 217 P CA -0.157 62.729 63.100 -0.356 0.000 0.768 217 P CB 0.359 31.850 31.700 -0.347 0.000 0.838 218 T N 0.400 114.812 114.554 -0.237 0.000 2.918 218 T HA 0.651 5.001 4.350 0.000 0.000 0.283 218 T C 0.517 175.095 174.700 -0.204 0.000 1.001 218 T CA -0.896 61.084 62.100 -0.201 0.000 1.041 218 T CB 0.460 69.241 68.868 -0.146 0.000 1.028 218 T HN 0.342 nan 8.240 nan 0.000 0.511 219 I N -0.276 120.176 120.570 -0.197 0.000 2.664 219 I HA 0.465 4.635 4.170 0.000 0.000 0.308 219 I C 1.295 177.347 176.117 -0.107 0.000 0.984 219 I CA -1.268 59.927 61.300 -0.176 0.000 1.213 219 I CB 1.472 39.341 38.000 -0.219 0.000 1.379 219 I HN 0.881 nan 8.210 nan 0.000 0.501 220 K N 2.283 122.632 120.400 -0.084 0.000 2.186 220 K HA 0.081 4.401 4.320 0.000 0.000 0.202 220 K C 0.732 177.317 176.600 -0.025 0.000 1.052 220 K CA 0.442 56.697 56.287 -0.054 0.000 0.965 220 K CB 0.061 32.529 32.500 -0.053 0.000 0.746 220 K HN 0.627 nan 8.250 nan 0.000 0.457 221 S N 1.318 117.015 115.700 -0.005 0.000 2.482 221 S HA 0.331 4.801 4.470 0.000 0.000 0.303 221 S C -2.081 172.562 174.600 0.072 0.000 1.091 221 S CA -1.838 56.376 58.200 0.023 0.000 1.057 221 S CB 1.808 65.021 63.200 0.023 0.000 1.031 221 S HN 0.002 nan 8.310 nan 0.000 0.485 222 P HA 0.038 nan 4.420 nan 0.000 0.229 222 P C 0.874 178.287 177.300 0.188 0.000 1.160 222 P CA 0.893 64.072 63.100 0.132 0.000 0.777 222 P CB -0.225 31.516 31.700 0.069 0.000 0.814 223 T N -3.449 111.160 114.554 0.090 0.000 3.085 223 T HA 0.238 4.588 4.350 0.000 0.000 0.264 223 T C 0.292 174.967 174.700 -0.040 0.000 1.019 223 T CA -0.428 61.628 62.100 -0.072 0.000 0.910 223 T CB -0.180 68.625 68.868 -0.106 0.000 1.059 223 T HN 0.328 nan 8.240 nan 0.000 0.542 224 E N 0.185 120.514 120.200 0.216 0.000 2.413 224 E HA 0.613 4.963 4.350 0.000 0.000 0.277 224 E C -1.640 175.134 176.600 0.290 0.000 0.958 224 E CA -1.327 55.223 56.400 0.249 0.000 0.779 224 E CB 2.214 31.970 29.700 0.092 0.000 1.278 224 E HN 0.071 nan 8.360 nan 0.000 0.456 225 V N -0.272 119.771 119.914 0.215 0.000 2.656 225 V HA 0.632 4.752 4.120 0.000 0.000 0.307 225 V C 0.246 176.340 176.094 0.000 0.000 1.051 225 V CA -0.531 61.762 62.300 -0.011 0.000 0.893 225 V CB 1.105 32.813 31.823 -0.191 0.000 0.999 225 V HN 0.924 nan 8.190 nan 0.000 0.426 226 T N 0.689 115.217 114.554 -0.043 0.000 2.881 226 T HA 0.579 4.929 4.350 0.000 0.000 0.278 226 T C 1.059 175.748 174.700 -0.018 0.000 0.982 226 T CA -0.645 61.444 62.100 -0.019 0.000 0.989 226 T CB 1.250 70.100 68.868 -0.029 0.000 1.058 226 T HN 0.448 nan 8.240 nan 0.000 0.529 227 L N 0.548 121.776 121.223 0.008 0.000 2.083 227 L HA -0.019 4.321 4.340 0.000 0.000 0.209 227 L C 2.546 179.424 176.870 0.013 0.000 1.083 227 L CA 0.922 55.776 54.840 0.024 0.000 0.752 227 L CB -0.760 41.319 42.059 0.034 0.000 0.899 227 L HN 0.604 nan 8.230 nan 0.000 0.433 228 L N 0.110 121.328 121.223 -0.009 0.000 2.017 228 L HA -0.219 4.121 4.340 0.000 0.000 0.208 228 L C 2.386 179.183 176.870 -0.123 0.000 1.073 228 L CA 1.825 56.643 54.840 -0.037 0.000 0.745 228 L CB -0.470 41.556 42.059 -0.056 0.000 0.894 228 L HN 0.197 nan 8.230 nan 0.000 0.432 229 E N -0.486 119.628 120.200 -0.145 0.000 2.051 229 E HA -0.249 4.102 4.350 0.000 0.000 0.192 229 E C 2.050 178.544 176.600 -0.176 0.000 0.991 229 E CA 1.623 57.899 56.400 -0.206 0.000 0.799 229 E CB -0.197 29.375 29.700 -0.213 0.000 0.748 229 E HN 0.612 nan 8.360 nan 0.000 0.449 230 E N 0.682 120.819 120.200 -0.106 0.000 2.097 230 E HA -0.234 4.116 4.350 0.000 0.000 0.196 230 E C 1.737 178.364 176.600 0.045 0.000 1.000 230 E CA 1.360 57.757 56.400 -0.006 0.000 0.804 230 E CB -0.098 29.672 29.700 0.117 0.000 0.740 230 E HN 0.200 nan 8.360 nan 0.000 0.454 231 D N 0.341 120.766 120.400 0.041 0.000 2.117 231 D HA -0.107 4.533 4.640 0.000 0.000 0.197 231 D C 1.740 178.102 176.300 0.104 0.000 0.987 231 D CA 1.074 55.137 54.000 0.106 0.000 0.829 231 D CB 0.103 41.004 40.800 0.170 0.000 0.961 231 D HN 0.027 nan 8.370 nan 0.000 0.460 232 K N -0.212 120.140 120.400 -0.079 0.000 2.057 232 K HA -0.060 4.260 4.320 0.000 0.000 0.206 232 K C 2.182 178.746 176.600 -0.060 0.000 1.050 232 K CA 0.690 56.843 56.287 -0.223 0.000 0.935 232 K CB -0.030 32.112 32.500 -0.596 0.000 0.715 232 K HN 0.194 nan 8.250 nan 0.000 0.439 233 I N 0.718 121.235 120.570 -0.088 0.000 2.142 233 I HA -0.352 3.818 4.170 0.000 0.000 0.240 233 I C 2.408 178.577 176.117 0.086 0.000 1.078 233 I CA 1.088 62.360 61.300 -0.047 0.000 1.343 233 I CB -0.287 37.633 38.000 -0.132 0.000 1.046 233 I HN 0.236 nan 8.210 nan 0.000 0.405 234 C N 0.769 120.137 119.300 0.112 0.000 2.440 234 C HA -0.069 4.391 4.460 0.000 0.000 0.278 234 C C 2.944 178.004 174.990 0.118 0.000 1.295 234 C CA 0.870 59.962 59.018 0.123 0.000 1.738 234 C CB -1.773 26.039 27.740 0.119 0.000 1.987 234 C HN 0.689 nan 8.230 nan 0.000 0.492 235 G N -1.023 107.868 108.800 0.153 0.000 2.418 235 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 235 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 235 G C 1.381 176.382 174.900 0.167 0.000 1.158 235 G CA 1.046 46.249 45.100 0.172 0.000 0.771 235 G HN 0.574 nan 8.290 nan 0.000 0.545 236 Y N 1.201 121.543 120.300 0.070 0.000 2.097 236 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 236 Y C 2.889 178.791 175.900 0.004 0.000 1.152 236 Y CA 1.895 60.018 58.100 0.039 0.000 1.136 236 Y CB -0.409 38.044 38.460 -0.011 0.000 0.975 236 Y HN 0.038 nan 8.280 nan 0.000 0.498 237 V N 0.500 120.500 119.914 0.143 0.000 2.255 237 V HA -0.358 3.762 4.120 0.000 0.000 0.247 237 V C 2.673 178.733 176.094 -0.057 0.000 1.051 237 V CA 2.023 64.332 62.300 0.015 0.000 1.018 237 V CB -1.648 30.196 31.823 0.035 0.000 0.641 237 V HN 0.581 nan 8.190 nan 0.000 0.445 238 A N 0.415 123.224 122.820 -0.019 0.000 2.019 238 A HA -0.074 4.246 4.320 0.000 0.000 0.219 238 A C 2.366 179.914 177.584 -0.060 0.000 1.164 238 A CA 1.742 53.760 52.037 -0.032 0.000 0.644 238 A CB -1.087 17.910 19.000 -0.005 0.000 0.805 238 A HN 0.561 nan 8.150 nan 0.000 0.449 239 G N -0.498 108.267 108.800 -0.057 0.000 2.448 239 G HA2 0.034 3.994 3.960 0.000 0.000 0.219 239 G HA3 0.034 3.994 3.960 0.000 0.000 0.219 239 G C 1.428 176.290 174.900 -0.064 0.000 1.127 239 G CA 1.106 46.188 45.100 -0.031 0.000 0.766 239 G HN 0.680 nan 8.290 nan 0.000 0.552 240 G N 0.902 109.620 108.800 -0.137 0.000 2.448 240 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 240 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 240 G C 1.739 176.585 174.900 -0.090 0.000 1.127 240 G CA 0.594 45.625 45.100 -0.116 0.000 0.766 240 G HN 0.445 nan 8.290 nan 0.000 0.552 241 L N -0.462 120.700 121.223 -0.102 0.000 2.042 241 L HA -0.098 4.242 4.340 0.000 0.000 0.210 241 L C 2.838 179.625 176.870 -0.139 0.000 1.076 241 L CA 1.758 56.541 54.840 -0.096 0.000 0.749 241 L CB -0.292 41.716 42.059 -0.086 0.000 0.893 241 L HN 0.331 nan 8.230 nan 0.000 0.432 242 M N -1.847 117.603 119.600 -0.250 0.000 2.325 242 M HA -0.114 4.366 4.480 0.000 0.000 0.265 242 M C 1.878 177.992 176.300 -0.310 0.000 1.094 242 M CA 1.479 56.550 55.300 -0.383 0.000 1.161 242 M CB 0.152 32.317 32.600 -0.726 0.000 1.358 242 M HN 0.053 nan 8.290 nan 0.000 0.446 243 Y N -0.463 119.799 120.300 -0.063 0.000 2.510 243 Y HA 0.358 4.908 4.550 0.000 0.000 0.273 243 Y C 2.336 178.201 175.900 -0.059 0.000 1.119 243 Y CA 0.525 58.588 58.100 -0.062 0.000 1.286 243 Y CB -0.682 37.728 38.460 -0.082 0.000 1.061 243 Y HN 0.317 nan 8.280 nan 0.000 0.542 244 A N 0.086 122.939 122.820 0.056 0.000 2.072 244 A HA 0.190 4.510 4.320 0.000 0.000 0.216 244 A C 2.423 180.024 177.584 0.029 0.000 1.156 244 A CA 0.934 52.988 52.037 0.029 0.000 0.701 244 A CB -0.884 18.114 19.000 -0.003 0.000 0.816 244 A HN 0.313 nan 8.150 nan 0.000 0.458 245 A N 1.286 124.115 122.820 0.015 0.000 1.920 245 A HA -0.280 4.040 4.320 0.000 0.000 0.229 245 A C 0.296 177.893 177.584 0.021 0.000 1.516 245 A CA 2.605 54.647 52.037 0.008 0.000 0.714 245 A CB -2.209 16.785 19.000 -0.010 0.000 0.845 245 A HN 0.462 nan 8.150 nan 0.000 0.493 246 P HA -0.184 nan 4.420 nan 0.000 0.218 246 P C 0.936 178.254 177.300 0.030 0.000 1.152 246 P CA 2.012 65.130 63.100 0.029 0.000 0.857 246 P CB -0.150 31.570 31.700 0.034 0.000 0.787 247 K N -1.475 118.945 120.400 0.034 0.000 2.444 247 K HA 0.044 4.364 4.320 0.000 0.000 0.193 247 K C 1.068 177.693 176.600 0.043 0.000 1.024 247 K CA -0.128 56.182 56.287 0.039 0.000 1.077 247 K CB 0.085 32.612 32.500 0.046 0.000 0.833 247 K HN 0.048 nan 8.250 nan 0.000 0.517 248 R N 1.731 122.254 120.500 0.038 0.000 2.357 248 R HA 0.069 4.409 4.340 0.000 0.000 0.296 248 R C 0.535 176.860 176.300 0.042 0.000 1.052 248 R CA -0.053 56.074 56.100 0.045 0.000 0.988 248 R CB 0.584 30.906 30.300 0.038 0.000 1.025 248 R HN -0.021 nan 8.270 nan 0.000 0.469 249 K N 1.863 122.293 120.400 0.050 0.000 2.363 249 K HA 0.184 4.504 4.320 0.000 0.000 0.215 249 K C 0.636 177.255 176.600 0.033 0.000 1.179 249 K CA -0.191 56.119 56.287 0.039 0.000 0.856 249 K CB -0.533 31.990 32.500 0.038 0.000 1.371 249 K HN 0.514 nan 8.250 nan 0.000 0.455 250 S N 0.000 115.722 115.700 0.036 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.213 58.200 0.022 0.000 1.107 250 S CB 0.000 63.212 63.200 0.020 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517