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 1rzh_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 LMYAAPKR 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 0.000 176.311 176.300 0.018 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.808 40.800 0.013 0.000 0.688 12 L N 3.352 124.585 121.223 0.017 0.000 2.043 12 L HA -0.084 4.256 4.340 0.000 0.000 0.212 12 L C 1.936 178.826 176.870 0.033 0.000 1.075 12 L CA 2.772 57.626 54.840 0.022 0.000 0.752 12 L CB -1.252 40.815 42.059 0.013 0.000 0.891 12 L HN 0.690 nan 8.230 nan 0.000 0.432 13 A N -1.252 121.586 122.820 0.030 0.000 1.898 13 A HA -0.160 4.160 4.320 0.000 0.000 0.216 13 A C 2.396 180.020 177.584 0.068 0.000 1.181 13 A CA 1.780 53.839 52.037 0.037 0.000 0.620 13 A CB -0.583 18.434 19.000 0.028 0.000 0.819 13 A HN 0.538 nan 8.150 nan 0.000 0.442 14 S N -0.412 115.329 115.700 0.069 0.000 2.383 14 S HA -0.127 4.343 4.470 0.000 0.000 0.227 14 S C 1.851 176.535 174.600 0.140 0.000 1.026 14 S CA 1.381 59.639 58.200 0.097 0.000 0.981 14 S CB -0.413 62.821 63.200 0.056 0.000 0.818 14 S HN 0.511 nan 8.310 nan 0.000 0.472 15 L N 2.021 123.306 121.223 0.103 0.000 2.056 15 L HA 0.044 4.384 4.340 0.000 0.000 0.207 15 L C 2.323 179.310 176.870 0.195 0.000 1.078 15 L CA 1.809 56.732 54.840 0.138 0.000 0.749 15 L CB -1.050 41.057 42.059 0.080 0.000 0.901 15 L HN 0.225 nan 8.230 nan 0.000 0.433 16 A N -0.392 122.507 122.820 0.132 0.000 1.877 16 A HA -0.221 4.099 4.320 0.000 0.000 0.216 16 A C 2.286 179.964 177.584 0.156 0.000 1.186 16 A CA 2.073 54.177 52.037 0.112 0.000 0.620 16 A CB -0.990 18.040 19.000 0.050 0.000 0.822 16 A HN 0.481 nan 8.150 nan 0.000 0.443 17 I N -1.842 118.830 120.570 0.170 0.000 2.315 17 I HA -0.174 3.996 4.170 0.000 0.000 0.248 17 I C 2.181 178.519 176.117 0.368 0.000 1.117 17 I CA 1.379 62.804 61.300 0.207 0.000 1.404 17 I CB -0.520 37.612 38.000 0.219 0.000 1.071 17 I HN 0.492 nan 8.210 nan 0.000 0.419 18 Y N 0.693 121.147 120.300 0.256 0.000 2.145 18 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 18 Y C 2.607 178.655 175.900 0.247 0.000 1.145 18 Y CA 2.110 60.374 58.100 0.274 0.000 1.148 18 Y CB -0.596 37.963 38.460 0.164 0.000 0.981 18 Y HN 0.172 nan 8.280 nan 0.000 0.507 19 S N 0.204 116.036 115.700 0.219 0.000 2.382 19 S HA -0.185 4.285 4.470 0.000 0.000 0.228 19 S C 1.755 176.400 174.600 0.075 0.000 1.027 19 S CA 1.265 59.524 58.200 0.098 0.000 0.991 19 S CB -0.844 62.445 63.200 0.148 0.000 0.823 19 S HN 0.594 nan 8.310 nan 0.000 0.469 20 F N 0.942 120.885 119.950 -0.011 0.000 2.134 20 F HA -0.088 4.439 4.527 0.000 0.000 0.299 20 F C 1.708 177.482 175.800 -0.044 0.000 1.097 20 F CA 1.132 59.097 58.000 -0.058 0.000 1.264 20 F CB -0.432 38.431 39.000 -0.228 0.000 1.001 20 F HN 0.220 nan 8.300 nan 0.000 0.479 21 W N 0.111 121.397 121.300 -0.024 0.000 2.402 21 W HA -0.180 4.480 4.660 0.000 0.000 0.286 21 W C 2.252 178.634 176.519 -0.228 0.000 1.221 21 W CA 0.350 57.616 57.345 -0.132 0.000 1.257 21 W CB -0.250 29.186 29.460 -0.040 0.000 1.120 21 W HN -0.037 nan 8.180 nan 0.000 0.551 22 I N -0.570 119.981 120.570 -0.033 0.000 2.202 22 I HA -0.286 3.884 4.170 0.000 0.000 0.242 22 I C 2.224 178.294 176.117 -0.080 0.000 1.091 22 I CA 1.469 62.714 61.300 -0.092 0.000 1.368 22 I CB -1.811 36.103 38.000 -0.142 0.000 1.058 22 I HN 0.018 nan 8.210 nan 0.000 0.410 23 F N 1.816 121.622 119.950 -0.239 0.000 2.102 23 F HA -0.250 4.277 4.527 0.000 0.000 0.298 23 F C 2.347 177.967 175.800 -0.300 0.000 1.105 23 F CA 1.467 59.309 58.000 -0.263 0.000 1.239 23 F CB -0.567 38.243 39.000 -0.317 0.000 0.991 23 F HN -0.007 nan 8.300 nan 0.000 0.474 24 L N 0.950 121.769 121.223 -0.672 0.000 2.079 24 L HA -0.057 4.283 4.340 0.000 0.000 0.210 24 L C 2.454 179.133 176.870 -0.318 0.000 1.081 24 L CA 2.072 56.531 54.840 -0.636 0.000 0.752 24 L CB -1.478 40.262 42.059 -0.532 0.000 0.896 24 L HN 0.221 nan 8.230 nan 0.000 0.433 25 A N -0.711 122.013 122.820 -0.159 0.000 1.902 25 A HA -0.059 4.261 4.320 0.000 0.000 0.217 25 A C 2.344 179.901 177.584 -0.045 0.000 1.181 25 A CA 1.496 53.509 52.037 -0.041 0.000 0.623 25 A CB -1.525 17.467 19.000 -0.013 0.000 0.818 25 A HN 0.510 nan 8.150 nan 0.000 0.443 26 G N -0.383 108.335 108.800 -0.136 0.000 2.432 26 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 26 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 26 G C 1.473 176.332 174.900 -0.068 0.000 1.135 26 G CA 1.178 46.227 45.100 -0.084 0.000 0.767 26 G HN 0.484 nan 8.290 nan 0.000 0.550 27 L N 0.688 121.718 121.223 -0.321 0.000 2.056 27 L HA 0.156 4.496 4.340 0.000 0.000 0.207 27 L C 2.619 179.472 176.870 -0.029 0.000 1.078 27 L CA 1.284 55.964 54.840 -0.267 0.000 0.749 27 L CB -0.381 41.311 42.059 -0.611 0.000 0.901 27 L HN 0.239 nan 8.230 nan 0.000 0.433 28 I N -1.544 118.997 120.570 -0.047 0.000 2.286 28 I HA -0.324 3.847 4.170 0.000 0.000 0.248 28 I C 2.354 178.489 176.117 0.030 0.000 1.115 28 I CA 1.475 62.772 61.300 -0.006 0.000 1.392 28 I CB -0.429 37.590 38.000 0.031 0.000 1.065 28 I HN 0.351 nan 8.210 nan 0.000 0.418 29 Y N 0.831 121.158 120.300 0.046 0.000 2.145 29 Y HA -0.374 4.177 4.550 0.000 0.000 0.286 29 Y C 2.620 178.545 175.900 0.041 0.000 1.145 29 Y CA 1.887 60.077 58.100 0.151 0.000 1.148 29 Y CB -0.643 37.917 38.460 0.167 0.000 0.981 29 Y HN 0.228 nan 8.280 nan 0.000 0.507 30 Y N 0.240 120.557 120.300 0.028 0.000 2.128 30 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 30 Y C 2.022 177.824 175.900 -0.163 0.000 1.154 30 Y CA 2.090 60.151 58.100 -0.065 0.000 1.149 30 Y CB -0.771 37.676 38.460 -0.022 0.000 0.976 30 Y HN 0.160 nan 8.280 nan 0.000 0.505 31 L N 0.000 121.029 121.223 -0.324 0.000 2.046 31 L HA -0.223 4.117 4.340 0.000 0.000 0.208 31 L C 2.610 179.207 176.870 -0.454 0.000 1.077 31 L CA 1.735 56.320 54.840 -0.426 0.000 0.747 31 L CB -0.691 41.258 42.059 -0.184 0.000 0.896 31 L HN 0.259 nan 8.230 nan 0.000 0.432 32 Q N 0.233 119.731 119.800 -0.503 0.000 2.079 32 Q HA -0.173 4.168 4.340 0.000 0.000 0.200 32 Q C 2.226 177.841 176.000 -0.642 0.000 0.974 32 Q CA 2.585 57.986 55.803 -0.670 0.000 0.840 32 Q CB -0.468 27.543 28.738 -1.211 0.000 0.898 32 Q HN 0.589 nan 8.270 nan 0.000 0.430 33 T N -1.665 112.514 114.554 -0.626 0.000 2.821 33 T HA -0.087 4.263 4.350 0.000 0.000 0.267 33 T C 1.523 175.974 174.700 -0.415 0.000 1.046 33 T CA 1.161 62.961 62.100 -0.501 0.000 1.139 33 T CB -0.313 68.273 68.868 -0.470 0.000 0.871 33 T HN 0.191 nan 8.240 nan 0.000 0.454 34 E N 1.781 121.699 120.200 -0.470 0.000 2.153 34 E HA -0.040 4.310 4.350 0.000 0.000 0.194 34 E C 1.634 178.064 176.600 -0.283 0.000 0.988 34 E CA 0.633 56.796 56.400 -0.396 0.000 0.811 34 E CB -0.381 28.976 29.700 -0.571 0.000 0.746 34 E HN 0.605 nan 8.360 nan 0.000 0.466 35 N N -0.044 118.468 118.700 -0.314 0.000 2.362 35 N HA 0.069 4.809 4.740 0.000 0.000 0.204 35 N C 0.662 176.037 175.510 -0.225 0.000 1.166 35 N CA 0.156 53.071 53.050 -0.224 0.000 0.831 35 N CB 0.210 38.568 38.487 -0.215 0.000 1.008 35 N HN 0.181 nan 8.380 nan 0.000 0.472 36 M N -0.628 118.786 119.600 -0.310 0.000 2.496 36 M HA 0.202 4.682 4.480 0.000 0.000 0.330 36 M C 1.103 177.319 176.300 -0.139 0.000 1.133 36 M CA -0.065 54.983 55.300 -0.419 0.000 0.964 36 M CB 0.600 32.719 32.600 -0.801 0.000 1.401 36 M HN -0.109 nan 8.290 nan 0.000 0.520 37 R N 0.670 121.127 120.500 -0.072 0.000 2.307 37 R HA 0.073 4.413 4.340 0.000 0.000 0.199 37 R C -0.136 176.199 176.300 0.058 0.000 1.000 37 R CA 0.717 56.816 56.100 -0.002 0.000 1.023 37 R CB 0.244 30.549 30.300 0.009 0.000 0.908 37 R HN 0.299 nan 8.270 nan 0.000 0.473 38 E N -0.910 119.344 120.200 0.089 0.000 2.314 38 E HA 0.265 4.615 4.350 0.000 0.000 0.272 38 E C 0.168 176.861 176.600 0.155 0.000 0.884 38 E CA -0.183 56.275 56.400 0.096 0.000 0.753 38 E CB 2.017 31.753 29.700 0.060 0.000 1.213 38 E HN 0.133 nan 8.360 nan 0.000 0.432 39 G N 1.648 110.498 108.800 0.083 0.000 2.234 39 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 39 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 39 G C -0.292 174.547 174.900 -0.102 0.000 0.987 39 G CA 0.398 45.493 45.100 -0.009 0.000 0.625 39 G HN 0.392 nan 8.290 nan 0.000 0.532 40 Y N 1.012 121.300 120.300 -0.021 0.000 2.457 40 Y HA 0.610 5.160 4.550 0.000 0.000 0.333 40 Y C -1.820 174.073 175.900 -0.012 0.000 1.119 40 Y CA -2.413 55.677 58.100 -0.016 0.000 1.143 40 Y CB 1.079 39.528 38.460 -0.019 0.000 1.230 40 Y HN -0.047 nan 8.280 nan 0.000 0.469 41 P HA 0.118 nan 4.420 nan 0.000 0.269 41 P C -0.639 176.638 177.300 -0.039 0.000 1.215 41 P CA -0.251 62.917 63.100 0.114 0.000 0.780 41 P CB 0.549 32.292 31.700 0.072 0.000 0.898 42 L N 1.465 122.634 121.223 -0.090 0.000 2.473 42 L HA 0.189 4.529 4.340 0.000 0.000 0.268 42 L C 0.993 177.811 176.870 -0.087 0.000 1.215 42 L CA 0.364 55.097 54.840 -0.179 0.000 0.823 42 L CB -0.018 41.947 42.059 -0.156 0.000 1.099 42 L HN 0.421 nan 8.230 nan 0.000 0.483 43 E N 0.825 120.969 120.200 -0.093 0.000 2.359 43 E HA 0.376 4.726 4.350 0.000 0.000 0.266 43 E C -1.124 175.446 176.600 -0.050 0.000 0.920 43 E CA -1.031 55.333 56.400 -0.060 0.000 0.788 43 E CB 1.501 31.162 29.700 -0.065 0.000 1.279 43 E HN 0.473 nan 8.360 nan 0.000 0.438 44 N N 0.953 119.632 118.700 -0.033 0.000 2.379 44 N HA 0.035 4.775 4.740 0.000 0.000 0.260 44 N C 0.569 176.060 175.510 -0.031 0.000 1.254 44 N CA 0.009 53.047 53.050 -0.020 0.000 0.958 44 N CB 0.584 39.067 38.487 -0.007 0.000 1.208 44 N HN 0.514 nan 8.380 nan 0.000 0.532 45 E N -0.052 120.141 120.200 -0.012 0.000 2.333 45 E HA -0.186 4.164 4.350 0.000 0.000 0.198 45 E C 0.185 176.743 176.600 -0.070 0.000 1.007 45 E CA 0.935 57.310 56.400 -0.042 0.000 0.845 45 E CB -0.050 29.681 29.700 0.052 0.000 0.766 45 E HN 0.538 nan 8.360 nan 0.000 0.507 46 D N -0.783 119.596 120.400 -0.034 0.000 2.340 46 D HA 0.033 4.674 4.640 0.000 0.000 0.220 46 D C 1.302 177.576 176.300 -0.043 0.000 1.039 46 D CA 0.662 54.641 54.000 -0.035 0.000 0.866 46 D CB 0.338 41.131 40.800 -0.013 0.000 0.913 46 D HN 0.178 nan 8.370 nan 0.000 0.523 47 G N 0.036 108.805 108.800 -0.051 0.000 2.195 47 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 47 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 47 G C 0.553 175.432 174.900 -0.035 0.000 0.984 47 G CA 0.461 45.531 45.100 -0.050 0.000 0.633 47 G HN 0.790 nan 8.290 nan 0.000 0.525 48 T N -0.442 114.096 114.554 -0.026 0.000 2.849 48 T HA 0.590 4.940 4.350 0.000 0.000 0.284 48 T C -2.490 172.201 174.700 -0.017 0.000 1.004 48 T CA -1.408 60.681 62.100 -0.017 0.000 1.021 48 T CB 1.881 70.743 68.868 -0.010 0.000 1.013 48 T HN 0.058 nan 8.240 nan 0.000 0.527 49 P HA 0.321 nan 4.420 nan 0.000 0.267 49 P C -0.482 176.815 177.300 -0.004 0.000 1.205 49 P CA -0.140 62.957 63.100 -0.006 0.000 0.765 49 P CB 0.125 31.827 31.700 0.003 0.000 0.828 50 A N 3.810 126.626 122.820 -0.007 0.000 2.407 50 A HA 0.430 4.750 4.320 0.000 0.000 0.248 50 A C 1.610 179.199 177.584 0.009 0.000 1.082 50 A CA 0.369 52.404 52.037 -0.003 0.000 0.785 50 A CB -0.051 18.943 19.000 -0.011 0.000 1.020 50 A HN 0.575 nan 8.150 nan 0.000 0.489 51 A N 1.851 124.676 122.820 0.009 0.000 1.873 51 A HA -0.063 4.257 4.320 0.000 0.000 0.215 51 A C 1.210 178.805 177.584 0.019 0.000 1.186 51 A CA 1.732 53.776 52.037 0.013 0.000 0.616 51 A CB -0.510 18.496 19.000 0.010 0.000 0.823 51 A HN 0.875 nan 8.150 nan 0.000 0.442 52 N N 0.186 118.898 118.700 0.020 0.000 2.439 52 N HA 0.219 4.959 4.740 0.000 0.000 0.249 52 N C 0.290 175.828 175.510 0.047 0.000 1.003 52 N CA -0.209 52.858 53.050 0.029 0.000 0.942 52 N CB 0.830 39.331 38.487 0.024 0.000 1.115 52 N HN 0.148 nan 8.380 nan 0.000 0.505 53 Q N 2.313 122.152 119.800 0.065 0.000 2.356 53 Q HA 0.267 4.607 4.340 0.000 0.000 0.205 53 Q C 0.557 176.645 176.000 0.147 0.000 0.901 53 Q CA 0.353 56.224 55.803 0.113 0.000 0.938 53 Q CB 0.201 29.006 28.738 0.112 0.000 1.081 53 Q HN 0.865 nan 8.270 nan 0.000 0.517 54 G N 1.960 110.819 108.800 0.099 0.000 2.661 54 G HA2 -0.165 3.795 3.960 0.000 0.000 0.685 54 G HA3 -0.165 3.795 3.960 0.000 0.000 0.685 54 G C -2.067 172.856 174.900 0.038 0.000 1.298 54 G CA -0.265 44.897 45.100 0.102 0.000 0.855 54 G HN 0.075 nan 8.290 nan 0.000 0.560 55 P HA 0.208 nan 4.420 nan 0.000 0.236 55 P C 0.148 177.251 177.300 -0.328 0.000 1.177 55 P CA 0.617 63.579 63.100 -0.231 0.000 0.773 55 P CB 0.097 31.572 31.700 -0.375 0.000 0.878 56 F N 3.386 123.334 119.950 -0.004 0.000 2.410 56 F HA 0.402 4.929 4.527 0.000 0.000 0.349 56 F C -1.639 174.100 175.800 -0.101 0.000 1.117 56 F CA -2.683 55.267 58.000 -0.083 0.000 1.104 56 F CB 0.704 39.573 39.000 -0.219 0.000 1.122 56 F HN -0.121 nan 8.300 nan 0.000 0.483 57 P HA 0.259 nan 4.420 nan 0.000 0.279 57 P C -0.557 176.721 177.300 -0.038 0.000 1.252 57 P CA -0.483 62.637 63.100 0.034 0.000 0.811 57 P CB 1.411 33.153 31.700 0.070 0.000 1.035 58 L N 2.627 123.830 121.223 -0.033 0.000 2.485 58 L HA 0.156 4.496 4.340 0.000 0.000 0.275 58 L C -1.314 175.518 176.870 -0.063 0.000 1.207 58 L CA -1.342 53.456 54.840 -0.069 0.000 0.855 58 L CB -0.253 41.795 42.059 -0.018 0.000 1.114 58 L HN 0.351 nan 8.230 nan 0.000 0.485 59 P HA 0.108 nan 4.420 nan 0.000 0.276 59 P C -1.081 176.198 177.300 -0.035 0.000 1.252 59 P CA -0.748 62.309 63.100 -0.071 0.000 0.802 59 P CB 0.879 32.510 31.700 -0.115 0.000 1.035 60 K N 1.519 121.909 120.400 -0.016 0.000 2.382 60 K HA 0.197 4.517 4.320 0.000 0.000 0.275 60 K C -2.072 174.510 176.600 -0.030 0.000 1.009 60 K CA -1.296 54.984 56.287 -0.012 0.000 0.970 60 K CB -0.515 31.985 32.500 -0.001 0.000 0.934 60 K HN 0.275 nan 8.250 nan 0.000 0.479 61 P HA -0.051 nan 4.420 nan 0.000 0.267 61 P C -1.436 175.820 177.300 -0.072 0.000 1.200 61 P CA 0.232 63.307 63.100 -0.041 0.000 0.772 61 P CB 0.453 32.139 31.700 -0.025 0.000 0.855 62 K N -0.222 120.107 120.400 -0.118 0.000 2.385 62 K HA 0.730 5.050 4.320 0.000 0.000 0.248 62 K C -1.261 175.186 176.600 -0.256 0.000 0.955 62 K CA -0.738 55.423 56.287 -0.209 0.000 0.816 62 K CB 1.467 33.781 32.500 -0.310 0.000 1.250 62 K HN 0.148 nan 8.250 nan 0.000 0.434 63 T N 2.298 116.690 114.554 -0.271 0.000 2.812 63 T HA 0.451 4.801 4.350 0.000 0.000 0.282 63 T C -1.185 173.368 174.700 -0.245 0.000 0.990 63 T CA -0.508 61.478 62.100 -0.188 0.000 0.960 63 T CB 0.210 69.036 68.868 -0.071 0.000 0.948 63 T HN 0.351 nan 8.240 nan 0.000 0.438 64 F N 2.439 122.389 119.950 0.001 0.000 2.408 64 F HA 0.515 5.043 4.527 0.000 0.000 0.344 64 F C 0.561 176.360 175.800 -0.003 0.000 1.112 64 F CA -1.198 56.801 58.000 -0.002 0.000 1.096 64 F CB 0.765 39.764 39.000 -0.001 0.000 1.129 64 F HN 0.364 nan 8.300 nan 0.000 0.486 65 I N 5.259 125.934 120.570 0.174 0.000 2.301 65 I HA 0.178 4.348 4.170 0.000 0.000 0.292 65 I C -0.276 175.890 176.117 0.080 0.000 1.046 65 I CA -0.361 60.995 61.300 0.093 0.000 1.282 65 I CB 0.449 38.477 38.000 0.048 0.000 1.409 65 I HN 0.349 nan 8.210 nan 0.000 0.484 66 L N 8.136 129.398 121.223 0.065 0.000 2.456 66 L HA 0.242 4.582 4.340 0.000 0.000 0.272 66 L C -2.012 174.856 176.870 -0.004 0.000 1.189 66 L CA -1.657 53.202 54.840 0.032 0.000 0.846 66 L CB -0.277 41.804 42.059 0.037 0.000 1.111 66 L HN 0.284 nan 8.230 nan 0.000 0.475 67 P HA -0.006 nan 4.420 nan 0.000 0.268 67 P C -0.437 176.814 177.300 -0.081 0.000 1.208 67 P CA 0.019 63.026 63.100 -0.154 0.000 0.777 67 P CB 0.207 31.806 31.700 -0.169 0.000 0.875 68 H N 0.883 119.949 119.070 -0.005 0.000 2.713 68 H HA -0.193 4.363 4.556 0.000 0.000 0.311 68 H C 1.199 176.530 175.328 0.006 0.000 1.175 68 H CA 1.114 57.160 56.048 -0.003 0.000 1.143 68 H CB -2.063 27.695 29.762 -0.007 0.000 1.434 68 H HN 0.933 nan 8.280 nan 0.000 0.418 69 G N 0.424 109.261 108.800 0.062 0.000 2.258 69 G HA2 -0.410 3.550 3.960 0.000 0.000 0.274 69 G HA3 -0.410 3.550 3.960 0.000 0.000 0.274 69 G C 1.287 176.221 174.900 0.057 0.000 1.021 69 G CA 0.595 45.727 45.100 0.052 0.000 0.798 69 G HN 0.456 nan 8.290 nan 0.000 0.507 70 R N 0.033 120.570 120.500 0.063 0.000 2.339 70 R HA 0.265 4.605 4.340 0.000 0.000 0.199 70 R C 1.831 178.158 176.300 0.045 0.000 1.018 70 R CA 1.464 57.597 56.100 0.056 0.000 1.036 70 R CB -0.608 29.729 30.300 0.061 0.000 0.899 70 R HN 1.633 nan 8.270 nan 0.000 0.473 71 G N -0.217 108.608 108.800 0.042 0.000 2.418 71 G HA2 -0.245 3.715 3.960 0.000 0.000 0.206 71 G HA3 -0.245 3.715 3.960 0.000 0.000 0.206 71 G C -0.475 174.455 174.900 0.049 0.000 1.202 71 G CA -0.251 44.873 45.100 0.040 0.000 1.061 71 G HN 0.320 nan 8.290 nan 0.000 0.563 72 T N -2.088 112.499 114.554 0.055 0.000 2.865 72 T HA 0.757 5.107 4.350 0.000 0.000 0.294 72 T C -0.850 173.905 174.700 0.092 0.000 1.119 72 T CA -0.376 61.770 62.100 0.077 0.000 1.007 72 T CB 2.204 71.108 68.868 0.061 0.000 1.225 72 T HN 1.643 nan 8.240 nan 0.000 0.515 73 L N 1.203 122.514 121.223 0.146 0.000 2.409 73 L HA 0.632 4.972 4.340 0.000 0.000 0.272 73 L C -1.221 175.757 176.870 0.179 0.000 0.980 73 L CA -0.473 54.466 54.840 0.166 0.000 0.826 73 L CB 2.154 44.338 42.059 0.208 0.000 1.268 73 L HN 0.969 nan 8.230 nan 0.000 0.407 74 T N 4.332 118.950 114.554 0.108 0.000 2.786 74 T HA 0.587 4.937 4.350 0.000 0.000 0.283 74 T C -0.595 174.145 174.700 0.066 0.000 0.992 74 T CA -0.397 61.738 62.100 0.058 0.000 0.954 74 T CB 1.588 70.471 68.868 0.025 0.000 0.934 74 T HN 0.451 nan 8.240 nan 0.000 0.440 75 V N 2.091 122.037 119.914 0.054 0.000 2.760 75 V HA 0.738 4.858 4.120 0.000 0.000 0.309 75 V C -3.120 172.980 176.094 0.010 0.000 1.077 75 V CA -3.235 59.100 62.300 0.058 0.000 0.910 75 V CB 1.770 33.666 31.823 0.121 0.000 1.008 75 V HN 0.470 nan 8.190 nan 0.000 0.424 76 P HA 0.559 nan 4.420 nan 0.000 0.269 76 P C 0.155 177.472 177.300 0.029 0.000 1.215 76 P CA 0.515 63.632 63.100 0.027 0.000 0.780 76 P CB 0.930 32.642 31.700 0.020 0.000 0.898 77 G N 0.718 109.540 108.800 0.037 0.000 2.682 77 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 77 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 77 G C -3.113 171.805 174.900 0.029 0.000 1.425 77 G CA -1.331 43.788 45.100 0.032 0.000 0.807 77 G HN 0.195 nan 8.290 nan 0.000 0.482 78 P HA 0.151 nan 4.420 nan 0.000 0.258 78 P C -0.498 176.811 177.300 0.015 0.000 1.187 78 P CA 0.433 63.544 63.100 0.018 0.000 0.767 78 P CB 0.477 32.186 31.700 0.015 0.000 0.770 79 E N 2.014 122.220 120.200 0.011 0.000 2.249 79 E HA 0.480 4.830 4.350 0.000 0.000 0.280 79 E C -0.111 176.483 176.600 -0.010 0.000 1.016 79 E CA -0.180 56.222 56.400 0.002 0.000 0.830 79 E CB 1.486 31.185 29.700 -0.001 0.000 1.081 79 E HN 0.479 nan 8.360 nan 0.000 0.395 80 S N 1.292 116.983 115.700 -0.015 0.000 2.556 80 S HA 0.215 4.685 4.470 0.000 0.000 0.280 80 S C 0.338 174.917 174.600 -0.035 0.000 1.141 80 S CA -0.809 57.376 58.200 -0.025 0.000 0.883 80 S CB 1.336 64.528 63.200 -0.015 0.000 1.103 80 S HN 0.285 nan 8.310 nan 0.000 0.453 81 E N 1.121 121.287 120.200 -0.057 0.000 2.204 81 E HA -0.061 4.289 4.350 0.000 0.000 0.194 81 E C -0.250 176.307 176.600 -0.072 0.000 0.989 81 E CA 0.902 57.250 56.400 -0.086 0.000 0.824 81 E CB -0.399 29.227 29.700 -0.123 0.000 0.756 81 E HN 0.806 nan 8.360 nan 0.000 0.477 82 D N 0.361 120.736 120.400 -0.041 0.000 2.911 82 D HA -0.211 4.429 4.640 0.000 0.000 0.227 82 D C -0.063 176.232 176.300 -0.008 0.000 1.164 82 D CA 1.259 55.252 54.000 -0.011 0.000 0.782 82 D CB -1.144 39.666 40.800 0.016 0.000 1.094 82 D HN 0.439 nan 8.370 nan 0.000 0.425 83 R N -2.286 118.180 120.500 -0.056 0.000 2.634 83 R HA 0.629 4.969 4.340 0.000 0.000 0.263 83 R C -3.335 172.911 176.300 -0.089 0.000 1.060 83 R CA -1.517 54.545 56.100 -0.063 0.000 0.898 83 R CB 0.591 30.779 30.300 -0.187 0.000 1.253 83 R HN -0.276 nan 8.270 nan 0.000 0.461 84 P HA 0.201 nan 4.420 nan 0.000 0.271 84 P C -0.654 176.592 177.300 -0.091 0.000 1.216 84 P CA -0.416 62.653 63.100 -0.051 0.000 0.771 84 P CB 0.506 32.198 31.700 -0.013 0.000 0.864 85 I N 2.380 122.894 120.570 -0.092 0.000 2.371 85 I HA 0.238 4.408 4.170 0.000 0.000 0.282 85 I C 0.491 176.565 176.117 -0.071 0.000 1.031 85 I CA -1.064 60.170 61.300 -0.109 0.000 1.180 85 I CB 0.629 38.553 38.000 -0.127 0.000 1.336 85 I HN 0.356 nan 8.210 nan 0.000 0.467 86 A N 8.522 131.309 122.820 -0.056 0.000 3.048 86 A HA 0.521 4.841 4.320 0.000 0.000 0.264 86 A C 0.040 177.609 177.584 -0.026 0.000 1.796 86 A CA 0.163 52.180 52.037 -0.033 0.000 1.445 86 A CB -0.480 18.506 19.000 -0.023 0.000 1.074 86 A HN 0.674 nan 8.150 nan 0.000 0.621 87 L N 0.147 121.358 121.223 -0.021 0.000 2.376 87 L HA 0.848 5.188 4.340 0.000 0.000 0.258 87 L C -0.051 176.836 176.870 0.029 0.000 1.013 87 L CA -0.718 54.129 54.840 0.011 0.000 0.822 87 L CB 2.379 44.445 42.059 0.013 0.000 1.388 87 L HN 0.427 nan 8.230 nan 0.000 0.413 88 A N 1.330 124.196 122.820 0.077 0.000 2.515 88 A HA 0.673 4.993 4.320 0.000 0.000 0.298 88 A C -0.905 176.774 177.584 0.158 0.000 1.059 88 A CA -0.689 51.401 52.037 0.088 0.000 0.698 88 A CB 1.743 20.768 19.000 0.043 0.000 1.289 88 A HN 0.725 nan 8.150 nan 0.000 0.404 89 R N 0.222 120.833 120.500 0.185 0.000 2.698 89 R HA 0.209 4.549 4.340 0.000 0.000 0.266 89 R C 1.024 177.335 176.300 0.018 0.000 1.026 89 R CA 1.105 57.295 56.100 0.149 0.000 1.102 89 R CB 0.367 30.740 30.300 0.121 0.000 0.978 89 R HN 0.878 nan 8.270 nan 0.000 0.436 90 T N -1.972 112.547 114.554 -0.058 0.000 3.044 90 T HA 0.392 4.742 4.350 0.000 0.000 0.260 90 T C 0.242 174.851 174.700 -0.151 0.000 1.019 90 T CA -0.040 62.011 62.100 -0.081 0.000 0.921 90 T CB 0.711 69.534 68.868 -0.074 0.000 1.053 90 T HN 0.552 nan 8.240 nan 0.000 0.533 91 A N 0.941 123.664 122.820 -0.161 0.000 2.532 91 A HA 0.735 5.055 4.320 0.000 0.000 0.290 91 A C 0.731 178.245 177.584 -0.117 0.000 1.143 91 A CA -0.247 51.632 52.037 -0.263 0.000 0.728 91 A CB 1.286 19.928 19.000 -0.596 0.000 1.317 91 A HN 0.640 nan 8.150 nan 0.000 0.414 92 V N -1.211 118.634 119.914 -0.116 0.000 3.649 92 V HA 0.329 4.450 4.120 0.000 0.000 0.275 92 V C 0.474 176.574 176.094 0.010 0.000 1.281 92 V CA 1.031 63.307 62.300 -0.040 0.000 1.143 92 V CB -1.239 30.558 31.823 -0.044 0.000 0.892 92 V HN 1.139 nan 8.190 nan 0.000 0.441 93 S N -0.954 114.774 115.700 0.047 0.000 2.632 93 S HA 0.597 5.067 4.470 0.000 0.000 0.289 93 S C -0.507 174.219 174.600 0.209 0.000 1.115 93 S CA -0.831 57.443 58.200 0.123 0.000 0.889 93 S CB 1.897 65.186 63.200 0.148 0.000 1.116 93 S HN 0.404 nan 8.310 nan 0.000 0.486 94 E N -0.229 120.063 120.200 0.153 0.000 2.392 94 E HA 0.427 4.777 4.350 0.000 0.000 0.256 94 E C 1.010 177.659 176.600 0.082 0.000 1.145 94 E CA 0.567 57.045 56.400 0.129 0.000 0.929 94 E CB 0.370 30.113 29.700 0.072 0.000 0.998 94 E HN 1.238 nan 8.360 nan 0.000 0.442 95 G N 0.848 109.650 108.800 0.003 0.000 2.176 95 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 95 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 95 G C -0.169 174.492 174.900 -0.398 0.000 0.986 95 G CA -0.229 44.754 45.100 -0.195 0.000 0.643 95 G HN 0.338 nan 8.290 nan 0.000 0.522 96 F N 1.001 120.882 119.950 -0.115 0.000 2.497 96 F HA 0.659 5.186 4.527 0.000 0.000 0.331 96 F C -1.636 173.965 175.800 -0.332 0.000 1.060 96 F CA -2.355 55.542 58.000 -0.172 0.000 0.989 96 F CB 1.029 39.938 39.000 -0.153 0.000 1.245 96 F HN -0.177 nan 8.300 nan 0.000 0.486 97 P HA 0.094 nan 4.420 nan 0.000 0.270 97 P C -1.249 175.851 177.300 -0.332 0.000 1.223 97 P CA 0.034 63.057 63.100 -0.128 0.000 0.785 97 P CB 0.367 32.068 31.700 0.001 0.000 0.923 98 H N 0.128 119.231 119.070 0.054 0.000 2.587 98 H HA 0.480 5.036 4.556 0.000 0.000 0.325 98 H C -0.216 175.130 175.328 0.030 0.000 1.012 98 H CA -0.733 55.337 56.048 0.036 0.000 1.213 98 H CB 1.432 31.206 29.762 0.019 0.000 1.431 98 H HN 0.429 nan 8.280 nan 0.000 0.492 99 A N 5.571 128.448 122.820 0.094 0.000 2.401 99 A HA 0.348 4.668 4.320 0.000 0.000 0.259 99 A C -2.297 175.316 177.584 0.048 0.000 1.103 99 A CA -1.407 50.667 52.037 0.062 0.000 0.789 99 A CB -0.000 19.019 19.000 0.033 0.000 1.035 99 A HN 0.385 nan 8.150 nan 0.000 0.491 100 P HA 0.077 nan 4.420 nan 0.000 0.268 100 P C 1.009 178.299 177.300 -0.016 0.000 1.204 100 P CA 0.394 63.487 63.100 -0.013 0.000 0.768 100 P CB 0.733 32.389 31.700 -0.072 0.000 0.842 101 T N -0.270 114.275 114.554 -0.016 0.000 3.067 101 T HA 0.220 4.570 4.350 0.000 0.000 0.261 101 T C 0.995 175.682 174.700 -0.021 0.000 1.110 101 T CA 0.738 62.830 62.100 -0.013 0.000 1.113 101 T CB -0.208 68.655 68.868 -0.008 0.000 0.917 101 T HN 0.452 nan 8.240 nan 0.000 0.499 102 G N 0.324 109.103 108.800 -0.035 0.000 3.253 102 G HA2 0.419 4.379 3.960 0.000 0.000 0.175 102 G HA3 0.419 4.379 3.960 0.000 0.000 0.175 102 G C -1.666 173.192 174.900 -0.070 0.000 1.098 102 G CA -0.424 44.653 45.100 -0.038 0.000 0.790 102 G HN 0.186 nan 8.290 nan 0.000 0.648 103 D N 1.497 121.855 120.400 -0.069 0.000 2.339 103 D HA 0.275 4.915 4.640 0.000 0.000 0.241 103 D C -1.021 175.180 176.300 -0.165 0.000 1.183 103 D CA -1.938 51.994 54.000 -0.114 0.000 0.859 103 D CB 1.945 42.709 40.800 -0.060 0.000 1.067 103 D HN -0.039 nan 8.370 nan 0.000 0.484 104 P HA -0.182 nan 4.420 nan 0.000 0.218 104 P C 1.664 178.815 177.300 -0.248 0.000 1.148 104 P CA 0.895 63.761 63.100 -0.391 0.000 0.822 104 P CB 0.292 31.455 31.700 -0.895 0.000 0.784 105 M N -0.047 119.393 119.600 -0.267 0.000 2.132 105 M HA -0.093 4.387 4.480 0.000 0.000 0.263 105 M C 2.091 178.460 176.300 0.116 0.000 1.065 105 M CA 1.759 56.997 55.300 -0.104 0.000 1.122 105 M CB -1.155 31.320 32.600 -0.209 0.000 1.365 105 M HN 0.024 nan 8.290 nan 0.000 0.411 106 K N -0.065 120.389 120.400 0.090 0.000 2.103 106 K HA -0.115 4.205 4.320 0.000 0.000 0.204 106 K C 1.363 178.049 176.600 0.143 0.000 1.052 106 K CA 1.028 57.396 56.287 0.136 0.000 0.945 106 K CB -0.055 32.489 32.500 0.075 0.000 0.722 106 K HN 0.259 nan 8.250 nan 0.000 0.443 107 D N -0.234 120.219 120.400 0.089 0.000 2.347 107 D HA 0.007 4.647 4.640 0.000 0.000 0.213 107 D C 0.676 177.068 176.300 0.154 0.000 0.985 107 D CA 0.747 54.807 54.000 0.099 0.000 0.879 107 D CB 0.254 41.064 40.800 0.017 0.000 0.919 107 D HN 0.352 nan 8.370 nan 0.000 0.526 108 G N 0.966 109.882 108.800 0.193 0.000 2.326 108 G HA2 -0.142 3.818 3.960 0.000 0.000 0.286 108 G HA3 -0.142 3.818 3.960 0.000 0.000 0.286 108 G C 0.272 175.156 174.900 -0.027 0.000 1.096 108 G CA 0.478 45.709 45.100 0.219 0.000 1.003 108 G HN 0.426 nan 8.290 nan 0.000 0.503 109 V N -2.735 117.182 119.914 0.004 0.000 3.155 109 V HA 1.027 5.147 4.120 0.000 0.000 0.313 109 V C 1.499 177.643 176.094 0.083 0.000 1.162 109 V CA 0.159 62.450 62.300 -0.015 0.000 1.048 109 V CB 1.306 33.110 31.823 -0.031 0.000 1.092 109 V HN 2.354 nan 8.190 nan 0.000 0.447 110 G N 1.199 110.049 108.800 0.083 0.000 2.564 110 G HA2 -0.187 3.773 3.960 0.000 0.000 0.273 110 G HA3 -0.187 3.773 3.960 0.000 0.000 0.273 110 G C -1.215 173.750 174.900 0.108 0.000 1.242 110 G CA 0.316 45.499 45.100 0.140 0.000 0.951 110 G HN 1.014 nan 8.290 nan 0.000 0.564 111 P HA 0.227 nan 4.420 nan 0.000 0.242 111 P C 0.892 178.240 177.300 0.080 0.000 1.197 111 P CA 1.697 64.814 63.100 0.027 0.000 0.765 111 P CB -0.033 31.616 31.700 -0.085 0.000 0.936 112 A N -0.763 122.160 122.820 0.172 0.000 2.423 112 A HA 0.270 4.590 4.320 0.000 0.000 0.246 112 A C 0.977 178.673 177.584 0.187 0.000 1.278 112 A CA -0.066 52.073 52.037 0.170 0.000 0.903 112 A CB -0.360 18.749 19.000 0.183 0.000 0.997 112 A HN 0.073 nan 8.150 nan 0.000 0.510 113 S N 1.453 117.221 115.700 0.114 0.000 2.579 113 S HA 0.372 4.842 4.470 0.000 0.000 0.275 113 S C -0.221 174.465 174.600 0.142 0.000 1.345 113 S CA -0.004 58.216 58.200 0.032 0.000 1.031 113 S CB 0.177 63.350 63.200 -0.045 0.000 0.892 113 S HN 0.657 nan 8.310 nan 0.000 0.529 114 W N -0.107 121.208 121.300 0.026 0.000 3.031 114 W HA 0.708 5.368 4.660 0.000 0.000 0.337 114 W C -1.924 174.601 176.519 0.011 0.000 1.187 114 W CA -1.081 56.276 57.345 0.021 0.000 1.166 114 W CB 0.263 29.738 29.460 0.024 0.000 1.437 114 W HN 0.253 nan 8.180 nan 0.000 0.551 115 V N 2.202 122.285 119.914 0.282 0.000 2.547 115 V HA 0.492 4.612 4.120 0.000 0.000 0.299 115 V C 0.629 176.926 176.094 0.338 0.000 1.040 115 V CA -0.766 61.615 62.300 0.136 0.000 0.913 115 V CB 1.319 33.193 31.823 0.085 0.000 0.992 115 V HN 0.707 nan 8.190 nan 0.000 0.449 116 A N 5.529 128.478 122.820 0.215 0.000 3.030 116 A HA 0.287 4.607 4.320 0.000 0.000 0.273 116 A C 0.741 178.429 177.584 0.173 0.000 1.841 116 A CA -0.089 52.130 52.037 0.304 0.000 1.479 116 A CB -0.716 18.399 19.000 0.192 0.000 1.048 116 A HN 0.830 nan 8.150 nan 0.000 0.612 117 R N 0.130 120.730 120.500 0.166 0.000 2.580 117 R HA 0.340 4.680 4.340 0.000 0.000 0.267 117 R C 0.533 176.876 176.300 0.073 0.000 1.125 117 R CA -0.793 55.364 56.100 0.096 0.000 1.188 117 R CB 0.576 30.927 30.300 0.085 0.000 1.155 117 R HN 0.654 nan 8.270 nan 0.000 0.586 118 R N 1.021 121.552 120.500 0.050 0.000 2.522 118 R HA -0.098 4.242 4.340 0.000 0.000 0.284 118 R C -0.316 176.000 176.300 0.027 0.000 1.032 118 R CA 0.217 56.340 56.100 0.038 0.000 1.049 118 R CB 0.271 30.591 30.300 0.033 0.000 0.956 118 R HN 0.450 nan 8.270 nan 0.000 0.422 119 D N 5.180 125.591 120.400 0.018 0.000 2.994 119 D HA 0.168 4.808 4.640 0.000 0.000 0.240 119 D C -0.921 175.380 176.300 0.002 0.000 1.195 119 D CA 0.182 54.182 54.000 -0.000 0.000 0.957 119 D CB -0.268 40.527 40.800 -0.009 0.000 1.105 119 D HN 0.328 nan 8.370 nan 0.000 0.477 120 L N 0.806 122.035 121.223 0.010 0.000 2.424 120 L HA 0.513 4.853 4.340 0.000 0.000 0.258 120 L C -2.427 174.456 176.870 0.021 0.000 0.995 120 L CA -2.292 52.557 54.840 0.015 0.000 0.821 120 L CB 2.710 44.782 42.059 0.021 0.000 1.383 120 L HN -0.103 nan 8.230 nan 0.000 0.410 121 P HA 0.173 nan 4.420 nan 0.000 0.278 121 P C -1.057 176.268 177.300 0.041 0.000 1.238 121 P CA -0.447 62.677 63.100 0.039 0.000 0.794 121 P CB 0.795 32.520 31.700 0.042 0.000 0.955 122 E N 1.927 122.158 120.200 0.053 0.000 2.354 122 E HA 0.260 4.610 4.350 0.000 0.000 0.269 122 E C -0.974 175.656 176.600 0.049 0.000 1.036 122 E CA 0.048 56.480 56.400 0.052 0.000 0.876 122 E CB 0.056 29.790 29.700 0.056 0.000 1.009 122 E HN 0.281 nan 8.360 nan 0.000 0.416 123 L N 3.280 124.532 121.223 0.049 0.000 2.334 123 L HA 0.407 4.747 4.340 0.000 0.000 0.273 123 L C 0.082 176.987 176.870 0.058 0.000 1.013 123 L CA -1.268 53.584 54.840 0.020 0.000 0.816 123 L CB 1.457 43.472 42.059 -0.074 0.000 1.278 123 L HN 0.678 nan 8.230 nan 0.000 0.431 124 D N 0.763 121.190 120.400 0.045 0.000 2.447 124 D HA 0.095 4.735 4.640 0.000 0.000 0.265 124 D C 1.234 177.583 176.300 0.082 0.000 1.250 124 D CA -0.303 53.734 54.000 0.061 0.000 1.046 124 D CB 0.569 41.422 40.800 0.089 0.000 1.095 124 D HN 0.563 nan 8.370 nan 0.000 0.555 125 G N -1.900 106.877 108.800 -0.038 0.000 2.535 125 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 125 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 125 G C 0.895 175.680 174.900 -0.192 0.000 1.122 125 G CA 0.484 45.509 45.100 -0.124 0.000 0.769 125 G HN 0.560 nan 8.290 nan 0.000 0.549 126 H N -0.436 118.635 119.070 0.001 0.000 2.586 126 H HA 0.217 4.773 4.556 0.000 0.000 0.273 126 H C 2.065 177.127 175.328 -0.442 0.000 0.997 126 H CA 0.399 56.341 56.048 -0.176 0.000 1.177 126 H CB 0.559 30.176 29.762 -0.242 0.000 1.471 126 H HN 0.392 nan 8.280 nan 0.000 0.538 127 G N 1.079 109.655 108.800 -0.374 0.000 2.157 127 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 127 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 127 G C -0.185 174.517 174.900 -0.331 0.000 0.979 127 G CA 0.018 44.713 45.100 -0.675 0.000 0.650 127 G HN 0.554 nan 8.290 nan 0.000 0.529 128 H N -0.104 118.921 119.070 -0.074 0.000 2.502 128 H HA 0.495 5.051 4.556 0.000 0.000 0.338 128 H C 0.225 175.531 175.328 -0.037 0.000 1.155 128 H CA -1.160 54.863 56.048 -0.042 0.000 1.237 128 H CB 0.682 30.445 29.762 0.001 0.000 1.534 128 H HN 0.076 nan 8.280 nan 0.000 0.523 129 N N 1.752 120.509 118.700 0.096 0.000 2.359 129 N HA -0.091 4.649 4.740 0.000 0.000 0.261 129 N C 1.109 176.646 175.510 0.046 0.000 1.267 129 N CA 0.317 53.393 53.050 0.044 0.000 0.864 129 N CB 0.649 39.143 38.487 0.012 0.000 1.063 129 N HN 0.607 nan 8.380 nan 0.000 0.474 130 K N 2.506 122.938 120.400 0.052 0.000 2.097 130 K HA 0.032 4.352 4.320 0.000 0.000 0.206 130 K C 0.072 176.693 176.600 0.036 0.000 1.049 130 K CA 0.965 57.283 56.287 0.052 0.000 0.933 130 K CB 0.180 32.717 32.500 0.061 0.000 0.717 130 K HN 0.539 nan 8.250 nan 0.000 0.442 131 I N 1.782 122.392 120.570 0.067 0.000 2.404 131 I HA 0.255 4.425 4.170 0.000 0.000 0.293 131 I C -0.776 175.351 176.117 0.016 0.000 0.992 131 I CA -0.754 60.609 61.300 0.105 0.000 1.149 131 I CB 1.848 40.016 38.000 0.280 0.000 1.315 131 I HN -0.021 nan 8.210 nan 0.000 0.446 132 K N 6.712 127.024 120.400 -0.146 0.000 2.502 132 K HA 0.468 4.788 4.320 0.000 0.000 0.257 132 K C -2.800 173.366 176.600 -0.723 0.000 0.938 132 K CA -1.768 54.256 56.287 -0.438 0.000 0.819 132 K CB 2.672 34.966 32.500 -0.344 0.000 1.333 132 K HN 0.234 nan 8.250 nan 0.000 0.434 133 P HA -0.003 nan 4.420 nan 0.000 0.268 133 P C 0.349 177.329 177.300 -0.534 0.000 1.205 133 P CA 0.014 62.355 63.100 -1.265 0.000 0.771 133 P CB 0.749 31.743 31.700 -1.176 0.000 0.858 134 M N 3.296 122.716 119.600 -0.299 0.000 2.202 134 M HA -0.211 4.269 4.480 0.000 0.000 0.262 134 M C 1.984 178.227 176.300 -0.095 0.000 1.063 134 M CA 2.016 57.232 55.300 -0.140 0.000 1.097 134 M CB -0.355 32.237 32.600 -0.012 0.000 1.382 134 M HN 0.311 nan 8.290 nan 0.000 0.413 135 K N -0.524 119.808 120.400 -0.113 0.000 2.280 135 K HA -0.073 4.248 4.320 0.000 0.000 0.202 135 K C 1.238 177.783 176.600 -0.091 0.000 1.047 135 K CA 1.502 57.745 56.287 -0.072 0.000 0.942 135 K CB -0.329 32.132 32.500 -0.065 0.000 0.739 135 K HN 0.341 nan 8.250 nan 0.000 0.457 136 A N 0.620 123.344 122.820 -0.160 0.000 2.390 136 A HA 0.468 4.788 4.320 0.000 0.000 0.232 136 A C 0.766 178.267 177.584 -0.138 0.000 1.233 136 A CA -0.023 51.922 52.037 -0.153 0.000 0.907 136 A CB 0.329 19.203 19.000 -0.210 0.000 0.967 136 A HN 0.340 nan 8.150 nan 0.000 0.512 137 A N 0.969 123.716 122.820 -0.122 0.000 2.582 137 A HA 0.649 4.969 4.320 0.000 0.000 0.336 137 A C 0.667 178.342 177.584 0.151 0.000 1.445 137 A CA 0.112 52.102 52.037 -0.078 0.000 0.997 137 A CB -0.747 18.051 19.000 -0.335 0.000 1.148 137 A HN 1.153 nan 8.150 nan 0.000 0.514 138 A N 1.563 124.449 122.820 0.111 0.000 2.573 138 A HA 0.423 4.743 4.320 0.000 0.000 0.250 138 A C 1.689 179.385 177.584 0.188 0.000 1.049 138 A CA 1.050 53.156 52.037 0.116 0.000 0.767 138 A CB -0.602 18.427 19.000 0.048 0.000 0.965 138 A HN 2.568 nan 8.150 nan 0.000 0.514 139 G N 1.632 110.513 108.800 0.134 0.000 2.253 139 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 139 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 139 G C 0.091 175.075 174.900 0.140 0.000 0.998 139 G CA 0.311 45.461 45.100 0.083 0.000 0.621 139 G HN 0.717 nan 8.290 nan 0.000 0.524 140 F N 3.419 123.436 119.950 0.111 0.000 2.429 140 F HA 0.641 5.168 4.527 0.000 0.000 0.348 140 F C 1.203 177.098 175.800 0.159 0.000 1.109 140 F CA 0.627 58.678 58.000 0.084 0.000 1.232 140 F CB 0.769 39.769 39.000 -0.000 0.000 1.157 140 F HN 0.464 nan 8.300 nan 0.000 0.564 141 H N -0.468 118.681 119.070 0.133 0.000 3.003 141 H HA 0.361 4.917 4.556 0.000 0.000 0.327 141 H C -1.598 173.777 175.328 0.077 0.000 1.353 141 H CA -1.182 54.916 56.048 0.084 0.000 1.142 141 H CB 0.292 30.072 29.762 0.031 0.000 1.864 141 H HN 0.266 nan 8.280 nan 0.000 0.529 142 V N 2.567 122.536 119.914 0.091 0.000 2.479 142 V HA 0.015 4.135 4.120 0.000 0.000 0.281 142 V C 1.376 177.493 176.094 0.040 0.000 1.031 142 V CA 0.973 63.296 62.300 0.037 0.000 1.038 142 V CB 0.810 32.676 31.823 0.072 0.000 0.981 142 V HN 0.897 nan 8.190 nan 0.000 0.478 143 S N 3.080 118.754 115.700 -0.044 0.000 2.511 143 S HA 0.612 5.082 4.470 0.000 0.000 0.214 143 S C 0.461 175.075 174.600 0.024 0.000 0.997 143 S CA 0.290 58.488 58.200 -0.005 0.000 0.908 143 S CB 0.526 63.669 63.200 -0.094 0.000 0.803 143 S HN 1.236 nan 8.310 nan 0.000 0.504 144 A N -0.243 122.588 122.820 0.019 0.000 2.599 144 A HA 0.723 5.043 4.320 0.000 0.000 0.294 144 A C 0.182 177.780 177.584 0.024 0.000 1.055 144 A CA -0.192 51.858 52.037 0.022 0.000 0.683 144 A CB 0.427 19.436 19.000 0.014 0.000 1.278 144 A HN 1.739 nan 8.150 nan 0.000 0.412 145 G N 0.265 109.080 108.800 0.025 0.000 2.756 145 G HA2 0.331 4.291 3.960 0.000 0.000 0.678 145 G HA3 0.331 4.291 3.960 0.000 0.000 0.678 145 G C -0.354 174.565 174.900 0.031 0.000 1.349 145 G CA -0.010 45.105 45.100 0.026 0.000 0.847 145 G HN 1.905 nan 8.290 nan 0.000 0.548 146 K N 0.545 120.963 120.400 0.031 0.000 2.412 146 K HA 0.254 4.574 4.320 0.000 0.000 0.284 146 K C 0.630 177.255 176.600 0.041 0.000 1.046 146 K CA -0.155 56.153 56.287 0.034 0.000 0.999 146 K CB 0.354 32.874 32.500 0.033 0.000 0.941 146 K HN 0.651 nan 8.250 nan 0.000 0.474 147 N N 6.385 125.111 118.700 0.044 0.000 2.431 147 N HA 0.058 4.798 4.740 0.000 0.000 0.265 147 N C -1.825 173.716 175.510 0.052 0.000 1.184 147 N CA -1.798 51.282 53.050 0.051 0.000 0.943 147 N CB 0.971 39.490 38.487 0.054 0.000 1.080 147 N HN 0.485 nan 8.380 nan 0.000 0.477 148 P HA 0.014 nan 4.420 nan 0.000 0.231 148 P C 0.452 177.789 177.300 0.062 0.000 1.168 148 P CA 0.408 63.544 63.100 0.061 0.000 0.779 148 P CB 0.395 32.137 31.700 0.069 0.000 0.844 149 I N 0.603 121.212 120.570 0.065 0.000 2.662 149 I HA 0.097 4.267 4.170 0.000 0.000 0.285 149 I C 1.646 177.792 176.117 0.049 0.000 1.161 149 I CA 1.329 62.667 61.300 0.063 0.000 1.415 149 I CB -0.373 37.667 38.000 0.066 0.000 1.385 149 I HN 0.181 nan 8.210 nan 0.000 0.552 150 G N 5.257 114.084 108.800 0.045 0.000 2.238 150 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 150 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 150 G C 0.186 175.103 174.900 0.029 0.000 0.996 150 G CA -0.632 44.489 45.100 0.034 0.000 0.632 150 G HN 0.443 nan 8.290 nan 0.000 0.503 151 L N 3.176 124.420 121.223 0.034 0.000 2.417 151 L HA 0.378 4.718 4.340 0.000 0.000 0.268 151 L C -1.317 175.566 176.870 0.023 0.000 1.158 151 L CA -1.768 53.090 54.840 0.030 0.000 0.819 151 L CB 0.641 42.723 42.059 0.039 0.000 1.112 151 L HN 0.058 nan 8.230 nan 0.000 0.458 152 P HA 0.109 nan 4.420 nan 0.000 0.274 152 P C -0.964 176.334 177.300 -0.004 0.000 1.231 152 P CA -0.268 62.829 63.100 -0.005 0.000 0.790 152 P CB 1.436 33.132 31.700 -0.007 0.000 0.951 153 V N 3.759 123.647 119.914 -0.044 0.000 2.384 153 V HA 0.388 4.508 4.120 0.000 0.000 0.287 153 V C 0.733 176.751 176.094 -0.127 0.000 1.020 153 V CA -0.577 61.689 62.300 -0.056 0.000 0.850 153 V CB 1.105 32.890 31.823 -0.063 0.000 0.987 153 V HN 0.539 nan 8.190 nan 0.000 0.436 154 R N 2.823 123.295 120.500 -0.046 0.000 2.460 154 R HA 0.680 5.020 4.340 0.000 0.000 0.303 154 R C 0.314 176.553 176.300 -0.102 0.000 0.968 154 R CA -0.256 55.822 56.100 -0.038 0.000 0.889 154 R CB 1.659 32.037 30.300 0.129 0.000 1.123 154 R HN 0.876 nan 8.270 nan 0.000 0.455 155 G N 0.750 109.503 108.800 -0.079 0.000 2.522 155 G HA2 0.147 4.107 3.960 0.000 0.000 0.304 155 G HA3 0.147 4.107 3.960 0.000 0.000 0.304 155 G C 0.964 175.860 174.900 -0.008 0.000 1.210 155 G CA -0.496 44.618 45.100 0.024 0.000 0.960 155 G HN 0.976 nan 8.290 nan 0.000 0.497 156 C N -0.654 118.658 119.300 0.020 0.000 2.430 156 C HA 0.018 4.478 4.460 0.000 0.000 0.288 156 C C 1.523 176.586 174.990 0.121 0.000 1.448 156 C CA 0.696 59.772 59.018 0.096 0.000 1.784 156 C CB -0.948 26.838 27.740 0.077 0.000 1.776 156 C HN 0.653 nan 8.230 nan 0.000 0.547 157 D N 0.665 121.122 120.400 0.095 0.000 2.328 157 D HA 0.045 4.685 4.640 0.000 0.000 0.226 157 D C 1.150 177.495 176.300 0.075 0.000 1.066 157 D CA -0.095 53.950 54.000 0.076 0.000 0.861 157 D CB -0.695 40.142 40.800 0.063 0.000 0.912 157 D HN 0.658 nan 8.370 nan 0.000 0.521 158 L N -0.896 120.393 121.223 0.109 0.000 4.232 158 L HA -0.200 4.140 4.340 0.000 0.000 0.415 158 L C -0.461 176.443 176.870 0.055 0.000 1.168 158 L CA 0.898 55.802 54.840 0.106 0.000 0.966 158 L CB -1.449 40.656 42.059 0.077 0.000 2.052 158 L HN 0.160 nan 8.230 nan 0.000 0.887 159 E N 0.499 120.717 120.200 0.030 0.000 2.195 159 E HA 0.523 4.873 4.350 0.000 0.000 0.271 159 E C 0.193 176.760 176.600 -0.055 0.000 0.923 159 E CA -0.881 55.515 56.400 -0.007 0.000 0.790 159 E CB 2.172 31.867 29.700 -0.009 0.000 1.155 159 E HN 0.161 nan 8.360 nan 0.000 0.402 160 I N 1.917 122.447 120.570 -0.066 0.000 2.517 160 I HA -0.032 4.138 4.170 0.000 0.000 0.285 160 I C 1.124 177.120 176.117 -0.201 0.000 1.106 160 I CA 0.313 61.544 61.300 -0.115 0.000 1.402 160 I CB 0.774 38.730 38.000 -0.074 0.000 1.399 160 I HN 0.590 nan 8.210 nan 0.000 0.535 161 A N 5.018 127.611 122.820 -0.378 0.000 2.220 161 A HA 0.595 4.915 4.320 0.000 0.000 0.211 161 A C 0.922 178.248 177.584 -0.430 0.000 1.176 161 A CA 0.675 52.359 52.037 -0.589 0.000 0.834 161 A CB 0.146 18.215 19.000 -1.550 0.000 0.868 161 A HN 0.915 nan 8.150 nan 0.000 0.488 162 G N -0.384 108.244 108.800 -0.286 0.000 2.360 162 G HA2 0.425 4.385 3.960 0.000 0.000 0.276 162 G HA3 0.425 4.385 3.960 0.000 0.000 0.276 162 G C -1.542 173.307 174.900 -0.086 0.000 1.256 162 G CA -0.184 44.826 45.100 -0.150 0.000 0.890 162 G HN 0.711 nan 8.290 nan 0.000 0.486 163 K N -0.914 119.465 120.400 -0.035 0.000 2.527 163 K HA 0.710 5.030 4.320 0.000 0.000 0.260 163 K C -1.083 175.533 176.600 0.026 0.000 0.937 163 K CA -0.926 55.358 56.287 -0.004 0.000 0.826 163 K CB 2.543 35.043 32.500 -0.001 0.000 1.359 163 K HN 0.467 nan 8.250 nan 0.000 0.434 164 V N 2.831 122.770 119.914 0.042 0.000 2.508 164 V HA 0.018 4.138 4.120 0.000 0.000 0.281 164 V C 1.091 177.225 176.094 0.068 0.000 1.041 164 V CA -0.168 62.172 62.300 0.067 0.000 1.016 164 V CB 0.892 32.760 31.823 0.075 0.000 0.984 164 V HN 0.763 nan 8.190 nan 0.000 0.478 165 V N -0.191 119.774 119.914 0.085 0.000 3.645 165 V HA 0.517 4.637 4.120 0.000 0.000 0.275 165 V C 0.224 176.380 176.094 0.104 0.000 1.356 165 V CA 0.411 62.760 62.300 0.082 0.000 1.051 165 V CB 0.522 32.389 31.823 0.075 0.000 0.828 165 V HN 0.798 nan 8.190 nan 0.000 0.441 166 D N -1.066 119.421 120.400 0.145 0.000 2.755 166 D HA 0.478 5.119 4.640 0.000 0.000 0.277 166 D C -1.686 174.757 176.300 0.237 0.000 1.261 166 D CA -0.398 53.701 54.000 0.166 0.000 0.759 166 D CB 1.983 42.881 40.800 0.163 0.000 1.279 166 D HN 0.134 nan 8.370 nan 0.000 0.420 167 I N 1.067 121.764 120.570 0.211 0.000 2.433 167 I HA 0.392 4.562 4.170 0.000 0.000 0.292 167 I C -0.729 175.564 176.117 0.293 0.000 1.001 167 I CA -0.753 60.697 61.300 0.250 0.000 1.119 167 I CB 1.565 39.653 38.000 0.147 0.000 1.289 167 I HN 0.189 nan 8.210 nan 0.000 0.438 168 W N 5.898 127.252 121.300 0.090 0.000 2.335 168 W HA 0.537 5.197 4.660 -0.000 0.000 0.307 168 W C -0.491 176.063 176.519 0.058 0.000 1.117 168 W CA -0.504 56.893 57.345 0.088 0.000 1.228 168 W CB 1.242 30.812 29.460 0.184 0.000 1.240 168 W HN 0.022 nan 8.180 nan 0.000 0.468 169 V N 3.564 123.520 119.914 0.070 0.000 2.547 169 V HA 0.200 4.321 4.120 0.000 0.000 0.299 169 V C -0.145 175.911 176.094 -0.062 0.000 1.040 169 V CA -0.987 61.290 62.300 -0.038 0.000 0.913 169 V CB 1.859 33.539 31.823 -0.237 0.000 0.992 169 V HN 0.345 nan 8.190 nan 0.000 0.449 170 D N 3.455 123.841 120.400 -0.023 0.000 2.380 170 D HA 0.185 4.825 4.640 0.000 0.000 0.230 170 D C 1.001 177.273 176.300 -0.046 0.000 1.154 170 D CA -0.360 53.638 54.000 -0.004 0.000 0.859 170 D CB 1.122 41.937 40.800 0.025 0.000 1.045 170 D HN 0.262 nan 8.370 nan 0.000 0.495 171 I N 5.614 126.123 120.570 -0.102 0.000 2.127 171 I HA -0.182 3.988 4.170 0.000 0.000 0.241 171 I C -0.626 175.575 176.117 0.141 0.000 1.075 171 I CA 0.975 62.231 61.300 -0.074 0.000 1.334 171 I CB -2.407 35.555 38.000 -0.063 0.000 1.040 171 I HN 0.412 nan 8.210 nan 0.000 0.405 172 P HA -0.139 nan 4.420 nan 0.000 0.216 172 P C 1.345 178.710 177.300 0.108 0.000 1.150 172 P CA 1.334 64.507 63.100 0.121 0.000 0.837 172 P CB -0.003 31.747 31.700 0.084 0.000 0.786 173 E N -1.028 119.225 120.200 0.087 0.000 2.474 173 E HA 0.007 4.357 4.350 0.000 0.000 0.194 173 E C 0.271 176.930 176.600 0.098 0.000 1.041 173 E CA 0.147 56.590 56.400 0.073 0.000 0.874 173 E CB -0.304 29.422 29.700 0.044 0.000 0.914 173 E HN 0.342 nan 8.360 nan 0.000 0.498 174 Q N 0.085 119.983 119.800 0.163 0.000 2.443 174 Q HA -0.213 4.127 4.340 0.000 0.000 0.337 174 Q C 0.038 176.128 176.000 0.150 0.000 1.401 174 Q CA 0.824 56.783 55.803 0.260 0.000 0.943 174 Q CB -1.938 26.925 28.738 0.208 0.000 1.177 174 Q HN 0.391 nan 8.270 nan 0.000 0.394 175 M N -2.797 116.862 119.600 0.097 0.000 2.531 175 M HA 0.788 5.268 4.480 0.000 0.000 0.286 175 M C -1.011 175.311 176.300 0.038 0.000 1.232 175 M CA -0.710 54.622 55.300 0.055 0.000 0.877 175 M CB 1.971 34.587 32.600 0.026 0.000 1.726 175 M HN 0.031 nan 8.290 nan 0.000 0.463 176 A N 2.353 125.192 122.820 0.032 0.000 2.409 176 A HA 0.546 4.866 4.320 0.000 0.000 0.267 176 A C 0.447 178.018 177.584 -0.021 0.000 1.127 176 A CA -0.606 51.453 52.037 0.037 0.000 0.795 176 A CB 0.284 19.312 19.000 0.048 0.000 1.061 176 A HN 0.916 nan 8.150 nan 0.000 0.502 177 R N 1.174 121.657 120.500 -0.028 0.000 2.167 177 R HA 0.287 4.627 4.340 0.000 0.000 0.201 177 R C -0.752 175.211 176.300 -0.561 0.000 1.024 177 R CA 0.988 56.912 56.100 -0.293 0.000 1.053 177 R CB -0.053 30.092 30.300 -0.258 0.000 0.987 177 R HN 0.697 nan 8.270 nan 0.000 0.493 178 F N -0.446 119.553 119.950 0.081 0.000 2.643 178 F HA 0.486 5.013 4.527 0.000 0.000 0.314 178 F C -0.381 175.460 175.800 0.069 0.000 1.096 178 F CA -0.906 57.103 58.000 0.015 0.000 0.953 178 F CB 1.533 40.454 39.000 -0.133 0.000 1.345 178 F HN -0.352 nan 8.300 nan 0.000 0.468 179 L N 1.408 122.774 121.223 0.238 0.000 2.322 179 L HA 0.446 4.786 4.340 0.000 0.000 0.281 179 L C -0.490 176.452 176.870 0.120 0.000 1.014 179 L CA -0.623 54.327 54.840 0.184 0.000 0.815 179 L CB 1.961 44.102 42.059 0.137 0.000 1.247 179 L HN 0.644 nan 8.230 nan 0.000 0.421 180 E N 2.621 122.913 120.200 0.154 0.000 2.167 180 E HA 0.407 4.757 4.350 0.000 0.000 0.284 180 E C -1.416 175.238 176.600 0.090 0.000 1.016 180 E CA -0.553 55.893 56.400 0.077 0.000 0.817 180 E CB 1.482 31.329 29.700 0.245 0.000 1.080 180 E HN 0.287 nan 8.360 nan 0.000 0.397 181 V N 4.810 124.760 119.914 0.060 0.000 2.448 181 V HA 0.213 4.333 4.120 0.000 0.000 0.295 181 V C -0.115 176.011 176.094 0.053 0.000 1.025 181 V CA -0.755 61.590 62.300 0.075 0.000 0.859 181 V CB 1.518 33.420 31.823 0.132 0.000 0.988 181 V HN 0.730 nan 8.190 nan 0.000 0.431 182 E N 4.549 124.771 120.200 0.037 0.000 2.229 182 E HA 0.501 4.851 4.350 0.000 0.000 0.283 182 E C -0.879 175.724 176.600 0.004 0.000 1.030 182 E CA -0.475 55.938 56.400 0.022 0.000 0.836 182 E CB 0.971 30.683 29.700 0.020 0.000 1.068 182 E HN 0.579 nan 8.360 nan 0.000 0.401 183 L N 3.781 125.007 121.223 0.004 0.000 2.469 183 L HA 0.241 4.581 4.340 0.000 0.000 0.253 183 L C 1.326 178.186 176.870 -0.017 0.000 1.143 183 L CA -0.858 53.976 54.840 -0.010 0.000 0.804 183 L CB 0.291 42.358 42.059 0.013 0.000 1.214 183 L HN 0.498 nan 8.230 nan 0.000 0.476 184 K N 0.806 121.191 120.400 -0.025 0.000 2.211 184 K HA -0.163 4.157 4.320 0.000 0.000 0.204 184 K C 1.262 177.855 176.600 -0.011 0.000 1.047 184 K CA 1.117 57.392 56.287 -0.020 0.000 0.935 184 K CB -0.347 32.139 32.500 -0.023 0.000 0.728 184 K HN 0.675 nan 8.250 nan 0.000 0.452 185 D N -1.638 118.757 120.400 -0.008 0.000 2.349 185 D HA 0.041 4.681 4.640 0.000 0.000 0.224 185 D C 1.115 177.412 176.300 -0.005 0.000 1.029 185 D CA 0.833 54.830 54.000 -0.006 0.000 0.879 185 D CB 0.063 40.859 40.800 -0.006 0.000 0.906 185 D HN 0.218 nan 8.370 nan 0.000 0.528 186 G N 0.274 109.071 108.800 -0.004 0.000 2.241 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 186 G C 0.486 175.386 174.900 0.000 0.000 0.998 186 G CA 0.498 45.597 45.100 -0.001 0.000 0.621 186 G HN 0.828 nan 8.290 nan 0.000 0.519 187 S N 0.133 115.830 115.700 -0.004 0.000 2.645 187 S HA 0.763 5.233 4.470 0.000 0.000 0.266 187 S C 0.300 174.897 174.600 -0.004 0.000 1.258 187 S CA 0.810 59.005 58.200 -0.008 0.000 0.990 187 S CB 1.851 65.039 63.200 -0.020 0.000 0.967 187 S HN 1.687 nan 8.310 nan 0.000 0.556 188 T N -1.260 113.287 114.554 -0.011 0.000 2.926 188 T HA 0.814 5.164 4.350 0.000 0.000 0.289 188 T C -0.846 173.821 174.700 -0.056 0.000 1.054 188 T CA -1.120 60.973 62.100 -0.011 0.000 1.015 188 T CB 1.274 70.149 68.868 0.012 0.000 1.167 188 T HN 0.671 nan 8.240 nan 0.000 0.526 189 R N 0.160 120.622 120.500 -0.064 0.000 2.774 189 R HA 0.554 4.894 4.340 0.000 0.000 0.272 189 R C -1.150 175.037 176.300 -0.188 0.000 1.000 189 R CA -0.858 55.160 56.100 -0.136 0.000 0.906 189 R CB 1.777 32.029 30.300 -0.080 0.000 1.227 189 R HN 0.695 nan 8.270 nan 0.000 0.468 190 L N 2.317 123.347 121.223 -0.322 0.000 2.322 190 L HA 0.594 4.934 4.340 0.000 0.000 0.279 190 L C -0.283 176.500 176.870 -0.144 0.000 1.036 190 L CA -0.795 53.810 54.840 -0.391 0.000 0.807 190 L CB 1.060 42.590 42.059 -0.882 0.000 1.226 190 L HN 0.259 nan 8.230 nan 0.000 0.433 191 L N 3.946 125.196 121.223 0.046 0.000 2.381 191 L HA 0.464 4.804 4.340 0.000 0.000 0.274 191 L C -2.379 174.641 176.870 0.249 0.000 0.988 191 L CA -1.914 52.997 54.840 0.118 0.000 0.824 191 L CB 2.473 44.584 42.059 0.085 0.000 1.263 191 L HN 0.276 nan 8.230 nan 0.000 0.410 192 P HA 0.059 nan 4.420 nan 0.000 0.264 192 P C 0.646 177.909 177.300 -0.061 0.000 1.193 192 P CA -0.227 62.855 63.100 -0.029 0.000 0.763 192 P CB 0.543 32.224 31.700 -0.031 0.000 0.810 193 M N 2.283 121.795 119.600 -0.146 0.000 2.149 193 M HA -0.182 4.298 4.480 0.000 0.000 0.261 193 M C 1.312 177.585 176.300 -0.045 0.000 1.064 193 M CA 2.114 57.375 55.300 -0.064 0.000 1.102 193 M CB -1.237 31.314 32.600 -0.080 0.000 1.369 193 M HN 0.412 nan 8.290 nan 0.000 0.408 194 Q N -1.141 118.614 119.800 -0.074 0.000 2.488 194 Q HA 0.039 4.379 4.340 0.000 0.000 0.211 194 Q C 1.085 177.072 176.000 -0.021 0.000 0.967 194 Q CA 0.769 56.545 55.803 -0.045 0.000 0.926 194 Q CB -0.101 28.602 28.738 -0.058 0.000 0.992 194 Q HN 0.374 nan 8.270 nan 0.000 0.506 195 M N -0.100 119.491 119.600 -0.014 0.000 2.496 195 M HA 0.257 4.737 4.480 0.000 0.000 0.330 195 M C -0.256 176.055 176.300 0.018 0.000 1.133 195 M CA -0.102 55.198 55.300 -0.000 0.000 0.964 195 M CB 0.387 32.983 32.600 -0.006 0.000 1.401 195 M HN -0.015 nan 8.290 nan 0.000 0.520 196 V N -1.147 118.785 119.914 0.030 0.000 3.001 196 V HA 0.845 4.965 4.120 0.000 0.000 0.314 196 V C -0.944 175.188 176.094 0.064 0.000 1.099 196 V CA -1.019 61.314 62.300 0.054 0.000 0.989 196 V CB 2.835 34.698 31.823 0.067 0.000 1.040 196 V HN 0.173 nan 8.190 nan 0.000 0.434 197 K N 2.331 122.787 120.400 0.093 0.000 2.483 197 K HA 0.642 4.962 4.320 0.000 0.000 0.256 197 K C -1.262 175.394 176.600 0.092 0.000 0.961 197 K CA -0.517 55.826 56.287 0.093 0.000 0.873 197 K CB 1.341 33.914 32.500 0.121 0.000 1.107 197 K HN 0.754 nan 8.250 nan 0.000 0.432 198 V N 5.734 125.689 119.914 0.067 0.000 2.427 198 V HA 0.220 4.340 4.120 0.000 0.000 0.268 198 V C 0.174 176.300 176.094 0.053 0.000 1.046 198 V CA -0.176 62.162 62.300 0.062 0.000 0.970 198 V CB 0.675 32.529 31.823 0.052 0.000 1.001 198 V HN 0.746 nan 8.190 nan 0.000 0.476 199 Q N 2.309 122.141 119.800 0.055 0.000 2.333 199 Q HA 0.343 4.683 4.340 0.000 0.000 0.266 199 Q C 1.320 177.340 176.000 0.034 0.000 1.053 199 Q CA -0.143 55.684 55.803 0.040 0.000 0.890 199 Q CB 1.733 30.494 28.738 0.038 0.000 1.337 199 Q HN 0.804 nan 8.270 nan 0.000 0.474 200 S N 0.438 116.153 115.700 0.025 0.000 2.383 200 S HA -0.172 4.298 4.470 0.000 0.000 0.229 200 S C 1.030 175.644 174.600 0.023 0.000 1.030 200 S CA 1.830 60.044 58.200 0.022 0.000 1.002 200 S CB -0.232 62.977 63.200 0.016 0.000 0.829 200 S HN 0.796 nan 8.310 nan 0.000 0.467 201 N N 1.602 120.316 118.700 0.023 0.000 2.184 201 N HA 0.133 4.873 4.740 0.000 0.000 0.206 201 N C 0.408 175.935 175.510 0.029 0.000 1.151 201 N CA -0.213 52.850 53.050 0.022 0.000 0.878 201 N CB 0.218 38.715 38.487 0.016 0.000 1.014 201 N HN 0.662 nan 8.380 nan 0.000 0.512 202 R N -0.949 119.575 120.500 0.039 0.000 2.832 202 R HA 0.284 4.624 4.340 0.000 0.000 0.283 202 R C -2.427 173.915 176.300 0.069 0.000 0.998 202 R CA -0.495 55.635 56.100 0.050 0.000 0.843 202 R CB 0.219 30.550 30.300 0.053 0.000 1.332 202 R HN -0.186 nan 8.270 nan 0.000 0.490 203 V N 1.707 121.669 119.914 0.079 0.000 2.448 203 V HA 0.392 4.513 4.120 0.000 0.000 0.295 203 V C -0.757 175.416 176.094 0.131 0.000 1.025 203 V CA -0.690 61.669 62.300 0.098 0.000 0.859 203 V CB 1.127 33.001 31.823 0.084 0.000 0.988 203 V HN 0.771 nan 8.190 nan 0.000 0.431 204 H N 3.606 122.710 119.070 0.058 0.000 2.457 204 H HA 0.694 5.250 4.556 -0.000 0.000 0.335 204 H C -0.950 174.434 175.328 0.093 0.000 1.115 204 H CA -0.409 55.679 56.048 0.067 0.000 1.219 204 H CB 1.822 31.612 29.762 0.047 0.000 1.471 204 H HN 0.383 nan 8.280 nan 0.000 0.491 205 V N 6.805 126.466 119.914 -0.422 0.000 2.325 205 V HA 0.072 4.192 4.120 0.000 0.000 0.280 205 V C 1.180 177.099 176.094 -0.291 0.000 1.016 205 V CA -0.625 61.569 62.300 -0.176 0.000 0.818 205 V CB 0.938 32.822 31.823 0.102 0.000 1.019 205 V HN 0.951 nan 8.190 nan 0.000 0.434 206 N N 4.024 122.645 118.700 -0.132 0.000 2.244 206 N HA -0.140 4.600 4.740 0.000 0.000 0.183 206 N C 1.787 177.292 175.510 -0.009 0.000 1.016 206 N CA 1.392 54.439 53.050 -0.005 0.000 0.866 206 N CB 0.384 38.934 38.487 0.105 0.000 0.980 206 N HN 0.729 nan 8.380 nan 0.000 0.430 207 A N 1.004 123.806 122.820 -0.031 0.000 1.969 207 A HA 0.096 4.416 4.320 0.000 0.000 0.218 207 A C 1.036 178.583 177.584 -0.061 0.000 1.169 207 A CA 0.740 52.748 52.037 -0.048 0.000 0.635 207 A CB -0.041 18.922 19.000 -0.062 0.000 0.810 207 A HN 0.276 nan 8.150 nan 0.000 0.445 208 L N -0.028 121.161 121.223 -0.056 0.000 2.370 208 L HA 0.404 4.744 4.340 0.000 0.000 0.266 208 L C 0.018 176.974 176.870 0.144 0.000 1.002 208 L CA -0.825 53.995 54.840 -0.032 0.000 0.818 208 L CB 2.289 44.190 42.059 -0.263 0.000 1.325 208 L HN 0.218 nan 8.230 nan 0.000 0.418 209 S N -0.733 115.059 115.700 0.153 0.000 2.632 209 S HA 0.167 4.637 4.470 0.000 0.000 0.271 209 S C 1.153 175.945 174.600 0.320 0.000 1.260 209 S CA -0.152 58.157 58.200 0.182 0.000 1.010 209 S CB 1.594 64.862 63.200 0.112 0.000 0.965 209 S HN 0.767 nan 8.310 nan 0.000 0.534 210 S N 0.855 116.674 115.700 0.199 0.000 2.387 210 S HA -0.297 4.173 4.470 0.000 0.000 0.230 210 S C 1.231 175.952 174.600 0.201 0.000 1.035 210 S CA 1.716 59.976 58.200 0.100 0.000 1.014 210 S CB -1.346 61.824 63.200 -0.049 0.000 0.836 210 S HN 0.963 nan 8.310 nan 0.000 0.466 211 D N 1.195 121.691 120.400 0.160 0.000 2.350 211 D HA -0.029 4.611 4.640 0.000 0.000 0.216 211 D C 1.631 178.039 176.300 0.181 0.000 0.968 211 D CA 0.674 54.756 54.000 0.136 0.000 0.894 211 D CB -0.395 40.459 40.800 0.091 0.000 0.909 211 D HN 0.502 nan 8.370 nan 0.000 0.520 212 L N -1.112 120.261 121.223 0.250 0.000 2.585 212 L HA 0.191 4.531 4.340 0.000 0.000 0.226 212 L C 1.129 178.153 176.870 0.257 0.000 1.113 212 L CA -0.226 54.757 54.840 0.239 0.000 0.876 212 L CB -0.135 42.022 42.059 0.164 0.000 1.072 212 L HN -0.037 nan 8.230 nan 0.000 0.468 213 F N 0.981 120.982 119.950 0.086 0.000 2.171 213 F HA -0.194 4.334 4.527 0.001 0.000 0.300 213 F C 2.625 178.408 175.800 -0.028 0.000 1.090 213 F CA 1.324 59.348 58.000 0.039 0.000 1.293 213 F CB -0.627 38.380 39.000 0.011 0.000 1.013 213 F HN 0.056 nan 8.300 nan 0.000 0.486 214 A N 0.003 122.917 122.820 0.157 0.000 1.972 214 A HA -0.074 4.246 4.320 0.000 0.000 0.219 214 A C 2.515 180.062 177.584 -0.061 0.000 1.169 214 A CA 1.668 53.728 52.037 0.038 0.000 0.635 214 A CB -1.538 17.487 19.000 0.041 0.000 0.810 214 A HN 0.396 nan 8.150 nan 0.000 0.446 215 G N -0.539 108.226 108.800 -0.058 0.000 2.598 215 G HA2 0.145 4.105 3.960 0.000 0.000 0.215 215 G HA3 0.145 4.105 3.960 0.000 0.000 0.215 215 G C 0.654 175.104 174.900 -0.750 0.000 1.131 215 G CA -0.039 44.944 45.100 -0.195 0.000 0.785 215 G HN 0.486 nan 8.290 nan 0.000 0.539 216 I N 1.987 122.082 120.570 -0.792 0.000 2.741 216 I HA 0.051 4.221 4.170 0.000 0.000 0.288 216 I C -1.900 173.848 176.117 -0.615 0.000 1.192 216 I CA -1.474 59.237 61.300 -0.981 0.000 1.426 216 I CB 0.829 38.544 38.000 -0.475 0.000 1.367 216 I HN -0.059 nan 8.210 nan 0.000 0.563 217 P HA -0.014 nan 4.420 nan 0.000 0.264 217 P C -0.383 176.724 177.300 -0.322 0.000 1.183 217 P CA 0.031 62.898 63.100 -0.389 0.000 0.763 217 P CB 0.352 31.828 31.700 -0.375 0.000 0.807 218 T N 0.808 115.206 114.554 -0.261 0.000 2.934 218 T HA 0.629 4.979 4.350 0.000 0.000 0.283 218 T C 0.485 175.055 174.700 -0.218 0.000 1.005 218 T CA -0.956 61.010 62.100 -0.224 0.000 1.041 218 T CB 0.517 69.286 68.868 -0.164 0.000 1.042 218 T HN 0.302 nan 8.240 nan 0.000 0.505 219 I N 0.081 120.524 120.570 -0.211 0.000 2.440 219 I HA 0.405 4.575 4.170 0.000 0.000 0.294 219 I C 1.316 177.366 176.117 -0.112 0.000 0.995 219 I CA -1.221 59.971 61.300 -0.181 0.000 1.306 219 I CB 1.318 39.195 38.000 -0.206 0.000 1.407 219 I HN 0.873 nan 8.210 nan 0.000 0.501 220 K N 2.782 123.129 120.400 -0.089 0.000 2.217 220 K HA 0.039 4.359 4.320 0.000 0.000 0.202 220 K C 0.745 177.326 176.600 -0.032 0.000 1.051 220 K CA 0.516 56.767 56.287 -0.060 0.000 0.952 220 K CB -0.006 32.461 32.500 -0.056 0.000 0.736 220 K HN 0.556 nan 8.250 nan 0.000 0.453 221 S N 1.171 116.863 115.700 -0.014 0.000 2.478 221 S HA 0.329 4.799 4.470 0.000 0.000 0.312 221 S C -2.275 172.359 174.600 0.058 0.000 1.094 221 S CA -1.941 56.268 58.200 0.014 0.000 1.081 221 S CB 1.661 64.872 63.200 0.018 0.000 1.007 221 S HN -0.095 nan 8.310 nan 0.000 0.475 222 P HA -0.037 nan 4.420 nan 0.000 0.223 222 P C 1.030 178.452 177.300 0.204 0.000 1.144 222 P CA 1.020 64.193 63.100 0.121 0.000 0.783 222 P CB -0.018 31.722 31.700 0.067 0.000 0.771 223 T N -4.382 110.237 114.554 0.109 0.000 3.069 223 T HA 0.188 4.538 4.350 0.000 0.000 0.252 223 T C 0.322 175.014 174.700 -0.014 0.000 1.053 223 T CA -0.340 61.750 62.100 -0.018 0.000 0.964 223 T CB -0.348 68.477 68.868 -0.072 0.000 1.005 223 T HN 0.281 nan 8.240 nan 0.000 0.532 224 E N -0.660 119.676 120.200 0.227 0.000 2.445 224 E HA 0.685 5.035 4.350 0.000 0.000 0.279 224 E C -2.033 174.747 176.600 0.300 0.000 1.018 224 E CA -1.292 55.263 56.400 0.258 0.000 0.816 224 E CB 2.021 31.776 29.700 0.091 0.000 1.356 224 E HN -0.007 nan 8.360 nan 0.000 0.462 225 V N 1.309 121.359 119.914 0.227 0.000 2.686 225 V HA 0.533 4.653 4.120 0.000 0.000 0.306 225 V C -0.583 175.519 176.094 0.015 0.000 1.065 225 V CA 0.170 62.478 62.300 0.014 0.000 0.894 225 V CB 1.971 33.683 31.823 -0.185 0.000 1.004 225 V HN 0.956 nan 8.190 nan 0.000 0.424 226 T N 3.984 118.520 114.554 -0.030 0.000 2.874 226 T HA 0.432 4.782 4.350 0.000 0.000 0.281 226 T C 1.297 175.991 174.700 -0.010 0.000 0.994 226 T CA -0.485 61.609 62.100 -0.010 0.000 1.015 226 T CB 1.244 70.098 68.868 -0.024 0.000 1.028 226 T HN 0.537 nan 8.240 nan 0.000 0.523 227 L N 0.557 121.790 121.223 0.015 0.000 2.079 227 L HA -0.038 4.302 4.340 0.000 0.000 0.210 227 L C 2.545 179.426 176.870 0.018 0.000 1.081 227 L CA 0.992 55.850 54.840 0.031 0.000 0.752 227 L CB -0.705 41.377 42.059 0.039 0.000 0.896 227 L HN 0.622 nan 8.230 nan 0.000 0.433 228 L N 0.028 121.250 121.223 -0.002 0.000 2.017 228 L HA -0.211 4.129 4.340 0.000 0.000 0.208 228 L C 2.355 179.157 176.870 -0.112 0.000 1.073 228 L CA 1.805 56.630 54.840 -0.025 0.000 0.745 228 L CB -0.450 41.585 42.059 -0.040 0.000 0.894 228 L HN 0.203 nan 8.230 nan 0.000 0.432 229 E N -0.597 119.522 120.200 -0.135 0.000 2.106 229 E HA -0.217 4.133 4.350 0.000 0.000 0.192 229 E C 2.031 178.521 176.600 -0.183 0.000 0.984 229 E CA 1.311 57.589 56.400 -0.203 0.000 0.806 229 E CB -0.135 29.441 29.700 -0.207 0.000 0.750 229 E HN 0.623 nan 8.360 nan 0.000 0.458 230 E N 0.834 120.972 120.200 -0.103 0.000 2.058 230 E HA -0.217 4.133 4.350 0.000 0.000 0.194 230 E C 1.673 178.297 176.600 0.040 0.000 0.997 230 E CA 1.330 57.722 56.400 -0.013 0.000 0.801 230 E CB -0.063 29.701 29.700 0.108 0.000 0.746 230 E HN 0.172 nan 8.360 nan 0.000 0.450 231 D N 0.343 120.770 120.400 0.045 0.000 2.117 231 D HA -0.115 4.525 4.640 0.000 0.000 0.197 231 D C 1.761 178.120 176.300 0.099 0.000 0.987 231 D CA 1.100 55.166 54.000 0.111 0.000 0.829 231 D CB 0.105 41.011 40.800 0.177 0.000 0.961 231 D HN 0.015 nan 8.370 nan 0.000 0.460 232 K N -0.179 120.168 120.400 -0.089 0.000 2.057 232 K HA -0.078 4.242 4.320 0.000 0.000 0.207 232 K C 2.183 178.726 176.600 -0.096 0.000 1.049 232 K CA 0.728 56.858 56.287 -0.260 0.000 0.931 232 K CB -0.041 32.103 32.500 -0.594 0.000 0.714 232 K HN 0.220 nan 8.250 nan 0.000 0.440 233 I N 0.742 121.245 120.570 -0.111 0.000 2.163 233 I HA -0.343 3.827 4.170 0.000 0.000 0.240 233 I C 2.468 178.623 176.117 0.063 0.000 1.081 233 I CA 1.069 62.321 61.300 -0.081 0.000 1.353 233 I CB -0.358 37.538 38.000 -0.175 0.000 1.054 233 I HN 0.228 nan 8.210 nan 0.000 0.407 234 C N 0.871 120.235 119.300 0.107 0.000 2.429 234 C HA -0.087 4.373 4.460 0.000 0.000 0.277 234 C C 2.956 178.018 174.990 0.121 0.000 1.262 234 C CA 0.900 59.995 59.018 0.127 0.000 1.733 234 C CB -1.824 25.994 27.740 0.129 0.000 2.010 234 C HN 0.692 nan 8.230 nan 0.000 0.483 235 G N -1.105 107.787 108.800 0.154 0.000 2.418 235 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 235 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 235 G C 1.402 176.411 174.900 0.182 0.000 1.158 235 G CA 1.048 46.256 45.100 0.180 0.000 0.771 235 G HN 0.583 nan 8.290 nan 0.000 0.545 236 Y N 1.185 121.523 120.300 0.063 0.000 2.145 236 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 236 Y C 2.868 178.766 175.900 -0.002 0.000 1.145 236 Y CA 1.794 59.913 58.100 0.033 0.000 1.148 236 Y CB -0.330 38.114 38.460 -0.027 0.000 0.981 236 Y HN 0.038 nan 8.280 nan 0.000 0.507 237 V N 0.512 120.529 119.914 0.172 0.000 2.295 237 V HA -0.347 3.773 4.120 0.000 0.000 0.246 237 V C 2.690 178.757 176.094 -0.045 0.000 1.049 237 V CA 1.936 64.254 62.300 0.030 0.000 1.024 237 V CB -1.664 30.179 31.823 0.032 0.000 0.648 237 V HN 0.573 nan 8.190 nan 0.000 0.447 238 A N 0.585 123.401 122.820 -0.006 0.000 1.940 238 A HA -0.112 4.208 4.320 0.000 0.000 0.219 238 A C 2.402 179.954 177.584 -0.055 0.000 1.176 238 A CA 1.903 53.926 52.037 -0.023 0.000 0.631 238 A CB -1.228 17.774 19.000 0.003 0.000 0.814 238 A HN 0.559 nan 8.150 nan 0.000 0.446 239 G N -0.615 108.158 108.800 -0.044 0.000 2.448 239 G HA2 0.019 3.979 3.960 0.000 0.000 0.219 239 G HA3 0.019 3.979 3.960 0.000 0.000 0.219 239 G C 1.433 176.286 174.900 -0.079 0.000 1.127 239 G CA 1.174 46.258 45.100 -0.026 0.000 0.766 239 G HN 0.716 nan 8.290 nan 0.000 0.552 240 G N 0.929 109.645 108.800 -0.140 0.000 2.448 240 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 240 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 240 G C 1.743 176.583 174.900 -0.100 0.000 1.127 240 G CA 0.625 45.648 45.100 -0.128 0.000 0.766 240 G HN 0.446 nan 8.290 nan 0.000 0.552 241 L N -0.480 120.678 121.223 -0.109 0.000 2.043 241 L HA -0.123 4.217 4.340 0.000 0.000 0.212 241 L C 2.859 179.645 176.870 -0.141 0.000 1.075 241 L CA 1.787 56.567 54.840 -0.100 0.000 0.752 241 L CB -0.274 41.732 42.059 -0.089 0.000 0.891 241 L HN 0.346 nan 8.230 nan 0.000 0.432 242 M N -1.722 117.722 119.600 -0.259 0.000 2.299 242 M HA -0.130 4.350 4.480 0.000 0.000 0.264 242 M C 2.031 178.133 176.300 -0.330 0.000 1.095 242 M CA 1.444 56.517 55.300 -0.379 0.000 1.165 242 M CB 0.064 32.257 32.600 -0.679 0.000 1.349 242 M HN 0.044 nan 8.290 nan 0.000 0.446 243 Y N -0.066 120.196 120.300 -0.063 0.000 2.561 243 Y HA 0.234 4.784 4.550 -0.000 0.000 0.291 243 Y C 2.139 178.003 175.900 -0.060 0.000 1.141 243 Y CA 0.699 58.761 58.100 -0.064 0.000 1.303 243 Y CB -0.682 37.724 38.460 -0.090 0.000 1.015 243 Y HN 0.359 nan 8.280 nan 0.000 0.547 244 A N -0.755 122.091 122.820 0.045 0.000 2.390 244 A HA 0.507 4.827 4.320 0.000 0.000 0.232 244 A C 2.209 179.806 177.584 0.021 0.000 1.233 244 A CA 0.561 52.614 52.037 0.028 0.000 0.907 244 A CB -0.569 18.432 19.000 0.001 0.000 0.967 244 A HN 0.242 nan 8.150 nan 0.000 0.512 245 A N 1.634 124.458 122.820 0.006 0.000 1.958 245 A HA -0.118 4.202 4.320 0.000 0.000 0.221 245 A C 0.129 177.724 177.584 0.018 0.000 1.178 245 A CA 2.186 54.224 52.037 0.003 0.000 0.642 245 A CB -1.581 17.409 19.000 -0.016 0.000 0.816 245 A HN 0.440 nan 8.150 nan 0.000 0.453 246 P HA -0.116 nan 4.420 nan 0.000 0.220 246 P C 0.938 178.256 177.300 0.031 0.000 1.148 246 P CA 1.374 64.492 63.100 0.029 0.000 0.803 246 P CB -0.006 31.715 31.700 0.034 0.000 0.782 247 K N -1.489 118.932 120.400 0.036 0.000 2.393 247 K HA 0.078 4.398 4.320 0.000 0.000 0.193 247 K C 1.267 177.894 176.600 0.046 0.000 1.026 247 K CA -0.171 56.141 56.287 0.042 0.000 1.064 247 K CB 0.268 32.797 32.500 0.049 0.000 0.833 247 K HN 0.060 nan 8.250 nan 0.000 0.521 248 R N 0.000 120.525 120.500 0.041 0.000 2.786 248 R HA 0.000 4.340 4.340 0.000 0.000 0.208 248 R CA 0.000 56.130 56.100 0.049 0.000 0.921 248 R CB 0.000 30.324 30.300 0.040 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535