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 1rzz_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 VVAAML 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 0.000 176.314 176.300 0.023 0.000 2.045 11 D CA 0.000 54.008 54.000 0.013 0.000 0.868 11 D CB 0.000 40.810 40.800 0.016 0.000 0.688 12 L N 3.723 124.959 121.223 0.021 0.000 2.043 12 L HA -0.160 4.180 4.340 0.000 0.000 0.212 12 L C 2.119 179.011 176.870 0.037 0.000 1.075 12 L CA 2.785 57.641 54.840 0.026 0.000 0.752 12 L CB -1.048 41.021 42.059 0.017 0.000 0.891 12 L HN 0.597 nan 8.230 nan 0.000 0.432 13 A N -1.066 121.774 122.820 0.033 0.000 1.898 13 A HA -0.163 4.157 4.320 0.000 0.000 0.216 13 A C 2.376 180.001 177.584 0.068 0.000 1.181 13 A CA 1.784 53.844 52.037 0.039 0.000 0.620 13 A CB -0.626 18.391 19.000 0.028 0.000 0.819 13 A HN 0.552 nan 8.150 nan 0.000 0.442 14 S N -0.531 115.211 115.700 0.070 0.000 2.399 14 S HA -0.114 4.356 4.470 0.000 0.000 0.231 14 S C 1.797 176.484 174.600 0.144 0.000 1.022 14 S CA 1.354 59.613 58.200 0.098 0.000 0.983 14 S CB -0.327 62.909 63.200 0.060 0.000 0.803 14 S HN 0.470 nan 8.310 nan 0.000 0.480 15 L N 1.812 123.104 121.223 0.115 0.000 2.109 15 L HA 0.152 4.493 4.340 0.000 0.000 0.207 15 L C 2.290 179.284 176.870 0.207 0.000 1.086 15 L CA 1.514 56.450 54.840 0.160 0.000 0.760 15 L CB -1.056 41.061 42.059 0.097 0.000 0.910 15 L HN 0.224 nan 8.230 nan 0.000 0.437 16 A N -0.432 122.471 122.820 0.139 0.000 1.877 16 A HA -0.208 4.112 4.320 0.000 0.000 0.216 16 A C 2.261 179.942 177.584 0.161 0.000 1.186 16 A CA 1.962 54.070 52.037 0.117 0.000 0.620 16 A CB -0.900 18.135 19.000 0.057 0.000 0.822 16 A HN 0.435 nan 8.150 nan 0.000 0.443 17 I N -1.798 118.879 120.570 0.178 0.000 2.315 17 I HA -0.166 4.004 4.170 0.000 0.000 0.248 17 I C 2.161 178.508 176.117 0.384 0.000 1.117 17 I CA 1.295 62.730 61.300 0.224 0.000 1.404 17 I CB -0.490 37.645 38.000 0.225 0.000 1.071 17 I HN 0.492 nan 8.210 nan 0.000 0.419 18 Y N 0.751 121.201 120.300 0.250 0.000 2.114 18 Y HA -0.250 4.301 4.550 0.000 0.000 0.284 18 Y C 2.627 178.681 175.900 0.256 0.000 1.143 18 Y CA 2.060 60.316 58.100 0.261 0.000 1.135 18 Y CB -0.745 37.808 38.460 0.155 0.000 0.980 18 Y HN 0.172 nan 8.280 nan 0.000 0.499 19 S N 0.438 116.216 115.700 0.129 0.000 2.368 19 S HA -0.210 4.260 4.470 0.000 0.000 0.225 19 S C 1.794 176.422 174.600 0.047 0.000 1.030 19 S CA 1.355 59.569 58.200 0.023 0.000 0.999 19 S CB -0.979 62.283 63.200 0.104 0.000 0.844 19 S HN 0.599 nan 8.310 nan 0.000 0.459 20 F N 1.082 121.024 119.950 -0.015 0.000 2.091 20 F HA -0.183 4.344 4.527 0.000 0.000 0.299 20 F C 1.809 177.600 175.800 -0.014 0.000 1.103 20 F CA 1.440 59.412 58.000 -0.046 0.000 1.228 20 F CB -0.532 38.335 39.000 -0.222 0.000 0.984 20 F HN 0.235 nan 8.300 nan 0.000 0.477 21 W N 0.163 121.475 121.300 0.021 0.000 2.363 21 W HA -0.206 4.454 4.660 0.000 0.000 0.296 21 W C 2.309 178.708 176.519 -0.199 0.000 1.212 21 W CA 0.474 57.767 57.345 -0.087 0.000 1.260 21 W CB -0.308 29.159 29.460 0.011 0.000 1.131 21 W HN -0.005 nan 8.180 nan 0.000 0.530 22 I N -0.551 120.013 120.570 -0.010 0.000 2.142 22 I HA -0.295 3.875 4.170 0.000 0.000 0.240 22 I C 2.254 178.329 176.117 -0.070 0.000 1.078 22 I CA 1.487 62.740 61.300 -0.078 0.000 1.343 22 I CB -1.886 36.025 38.000 -0.148 0.000 1.046 22 I HN 0.014 nan 8.210 nan 0.000 0.405 23 F N 1.834 121.646 119.950 -0.231 0.000 2.091 23 F HA -0.274 4.254 4.527 0.000 0.000 0.299 23 F C 2.358 177.978 175.800 -0.300 0.000 1.103 23 F CA 1.600 59.444 58.000 -0.261 0.000 1.228 23 F CB -0.586 38.222 39.000 -0.321 0.000 0.984 23 F HN 0.009 nan 8.300 nan 0.000 0.477 24 L N 0.968 121.787 121.223 -0.672 0.000 2.046 24 L HA -0.030 4.310 4.340 0.000 0.000 0.208 24 L C 2.483 179.166 176.870 -0.312 0.000 1.077 24 L CA 2.117 56.561 54.840 -0.659 0.000 0.747 24 L CB -1.515 40.183 42.059 -0.601 0.000 0.896 24 L HN 0.204 nan 8.230 nan 0.000 0.432 25 A N -0.727 122.011 122.820 -0.136 0.000 1.933 25 A HA -0.065 4.255 4.320 0.000 0.000 0.218 25 A C 2.311 179.876 177.584 -0.031 0.000 1.175 25 A CA 1.507 53.530 52.037 -0.023 0.000 0.628 25 A CB -1.462 17.543 19.000 0.009 0.000 0.814 25 A HN 0.530 nan 8.150 nan 0.000 0.444 26 G N -0.513 108.212 108.800 -0.126 0.000 2.403 26 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 26 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 26 G C 1.458 176.334 174.900 -0.039 0.000 1.154 26 G CA 1.047 46.107 45.100 -0.066 0.000 0.784 26 G HN 0.448 nan 8.290 nan 0.000 0.538 27 L N 0.826 121.875 121.223 -0.291 0.000 2.027 27 L HA 0.117 4.457 4.340 0.000 0.000 0.206 27 L C 2.683 179.543 176.870 -0.016 0.000 1.074 27 L CA 1.340 56.046 54.840 -0.224 0.000 0.745 27 L CB -0.421 41.306 42.059 -0.553 0.000 0.898 27 L HN 0.231 nan 8.230 nan 0.000 0.433 28 I N -1.500 119.037 120.570 -0.054 0.000 2.208 28 I HA -0.366 3.804 4.170 0.000 0.000 0.245 28 I C 2.418 178.530 176.117 -0.009 0.000 1.097 28 I CA 1.798 63.082 61.300 -0.026 0.000 1.363 28 I CB -0.525 37.489 38.000 0.023 0.000 1.051 28 I HN 0.375 nan 8.210 nan 0.000 0.413 29 Y N 1.012 121.320 120.300 0.014 0.000 2.097 29 Y HA -0.394 4.156 4.550 0.000 0.000 0.282 29 Y C 2.651 178.548 175.900 -0.006 0.000 1.152 29 Y CA 2.062 60.228 58.100 0.110 0.000 1.136 29 Y CB -0.795 37.762 38.460 0.162 0.000 0.975 29 Y HN 0.256 nan 8.280 nan 0.000 0.498 30 Y N 0.249 120.535 120.300 -0.024 0.000 2.128 30 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 30 Y C 2.065 177.839 175.900 -0.210 0.000 1.154 30 Y CA 2.054 60.083 58.100 -0.118 0.000 1.149 30 Y CB -0.837 37.601 38.460 -0.036 0.000 0.976 30 Y HN 0.190 nan 8.280 nan 0.000 0.505 31 L N 0.056 120.979 121.223 -0.500 0.000 2.012 31 L HA -0.245 4.095 4.340 0.000 0.000 0.210 31 L C 2.655 179.202 176.870 -0.539 0.000 1.073 31 L CA 1.845 56.342 54.840 -0.573 0.000 0.748 31 L CB -0.744 41.153 42.059 -0.271 0.000 0.891 31 L HN 0.274 nan 8.230 nan 0.000 0.431 32 Q N 0.286 119.748 119.800 -0.564 0.000 2.050 32 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 32 Q C 2.188 177.764 176.000 -0.706 0.000 0.980 32 Q CA 2.778 58.147 55.803 -0.724 0.000 0.840 32 Q CB -0.543 27.438 28.738 -1.263 0.000 0.898 32 Q HN 0.603 nan 8.270 nan 0.000 0.424 33 T N -1.648 112.486 114.554 -0.700 0.000 2.746 33 T HA -0.123 4.227 4.350 0.000 0.000 0.267 33 T C 1.575 176.014 174.700 -0.435 0.000 1.039 33 T CA 1.254 63.033 62.100 -0.535 0.000 1.142 33 T CB -0.388 68.197 68.868 -0.472 0.000 0.866 33 T HN 0.219 nan 8.240 nan 0.000 0.444 34 E N 1.807 121.719 120.200 -0.480 0.000 2.160 34 E HA -0.061 4.289 4.350 0.000 0.000 0.195 34 E C 1.630 178.058 176.600 -0.286 0.000 0.991 34 E CA 0.696 56.868 56.400 -0.379 0.000 0.810 34 E CB -0.411 28.985 29.700 -0.505 0.000 0.742 34 E HN 0.632 nan 8.360 nan 0.000 0.466 35 N N -0.014 118.490 118.700 -0.325 0.000 2.362 35 N HA 0.058 4.798 4.740 0.000 0.000 0.204 35 N C 0.631 175.986 175.510 -0.259 0.000 1.166 35 N CA 0.170 53.076 53.050 -0.241 0.000 0.831 35 N CB 0.199 38.547 38.487 -0.231 0.000 1.008 35 N HN 0.188 nan 8.380 nan 0.000 0.472 36 M N -0.550 118.844 119.600 -0.342 0.000 2.496 36 M HA 0.202 4.682 4.480 0.000 0.000 0.330 36 M C 0.952 177.131 176.300 -0.202 0.000 1.133 36 M CA -0.052 54.955 55.300 -0.488 0.000 0.964 36 M CB 0.588 32.707 32.600 -0.801 0.000 1.401 36 M HN -0.106 nan 8.290 nan 0.000 0.520 37 R N 0.701 121.140 120.500 -0.101 0.000 2.313 37 R HA 0.115 4.455 4.340 0.000 0.000 0.199 37 R C -0.214 176.112 176.300 0.043 0.000 0.958 37 R CA 0.650 56.738 56.100 -0.020 0.000 1.047 37 R CB 0.307 30.606 30.300 -0.001 0.000 0.955 37 R HN 0.299 nan 8.270 nan 0.000 0.481 38 E N -0.902 119.341 120.200 0.073 0.000 2.343 38 E HA 0.249 4.599 4.350 0.000 0.000 0.278 38 E C 0.012 176.717 176.600 0.176 0.000 0.910 38 E CA -0.156 56.301 56.400 0.095 0.000 0.757 38 E CB 2.047 31.782 29.700 0.058 0.000 1.218 38 E HN 0.121 nan 8.360 nan 0.000 0.435 39 G N 1.561 110.428 108.800 0.112 0.000 2.225 39 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 39 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 39 G C -0.352 174.527 174.900 -0.034 0.000 0.988 39 G CA 0.413 45.537 45.100 0.039 0.000 0.625 39 G HN 0.376 nan 8.290 nan 0.000 0.527 40 Y N 0.903 121.192 120.300 -0.019 0.000 2.487 40 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 40 Y C -1.739 174.155 175.900 -0.009 0.000 1.076 40 Y CA -2.463 55.629 58.100 -0.013 0.000 1.115 40 Y CB 0.902 39.354 38.460 -0.014 0.000 1.235 40 Y HN -0.039 nan 8.280 nan 0.000 0.468 41 P HA 0.129 nan 4.420 nan 0.000 0.270 41 P C -0.670 176.599 177.300 -0.052 0.000 1.223 41 P CA -0.246 62.915 63.100 0.102 0.000 0.785 41 P CB 0.541 32.280 31.700 0.065 0.000 0.923 42 L N 1.209 122.365 121.223 -0.112 0.000 2.464 42 L HA 0.255 4.595 4.340 0.000 0.000 0.264 42 L C 0.935 177.748 176.870 -0.095 0.000 1.199 42 L CA 0.115 54.839 54.840 -0.194 0.000 0.818 42 L CB 0.065 42.011 42.059 -0.188 0.000 1.102 42 L HN 0.416 nan 8.230 nan 0.000 0.473 43 E N 0.623 120.765 120.200 -0.097 0.000 2.392 43 E HA 0.371 4.721 4.350 0.000 0.000 0.269 43 E C -1.205 175.366 176.600 -0.048 0.000 0.924 43 E CA -1.004 55.361 56.400 -0.059 0.000 0.784 43 E CB 1.622 31.287 29.700 -0.058 0.000 1.292 43 E HN 0.475 nan 8.360 nan 0.000 0.447 44 N N 1.029 119.714 118.700 -0.025 0.000 2.445 44 N HA 0.030 4.770 4.740 0.000 0.000 0.264 44 N C 0.526 176.032 175.510 -0.007 0.000 1.227 44 N CA 0.000 53.045 53.050 -0.009 0.000 0.963 44 N CB 0.761 39.250 38.487 0.004 0.000 1.188 44 N HN 0.534 nan 8.380 nan 0.000 0.491 45 E N 0.086 120.297 120.200 0.019 0.000 2.267 45 E HA -0.208 4.142 4.350 0.000 0.000 0.197 45 E C 0.452 177.083 176.600 0.051 0.000 0.998 45 E CA 1.096 57.519 56.400 0.037 0.000 0.830 45 E CB -0.011 29.776 29.700 0.144 0.000 0.751 45 E HN 0.555 nan 8.360 nan 0.000 0.491 46 D N -0.980 119.446 120.400 0.043 0.000 2.363 46 D HA -0.014 4.626 4.640 0.000 0.000 0.226 46 D C 1.302 177.609 176.300 0.011 0.000 1.020 46 D CA 0.842 54.863 54.000 0.036 0.000 0.892 46 D CB 0.200 41.017 40.800 0.028 0.000 0.900 46 D HN 0.205 nan 8.370 nan 0.000 0.531 47 G N -0.211 108.586 108.800 -0.004 0.000 2.194 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 47 G C 0.501 175.393 174.900 -0.014 0.000 0.987 47 G CA 0.375 45.465 45.100 -0.017 0.000 0.635 47 G HN 0.798 nan 8.290 nan 0.000 0.520 48 T N -0.447 114.103 114.554 -0.007 0.000 2.882 48 T HA 0.606 4.956 4.350 0.000 0.000 0.287 48 T C -2.573 172.123 174.700 -0.008 0.000 1.014 48 T CA -1.555 60.542 62.100 -0.004 0.000 1.049 48 T CB 1.993 70.862 68.868 0.001 0.000 1.001 48 T HN 0.039 nan 8.240 nan 0.000 0.525 49 P HA 0.303 nan 4.420 nan 0.000 0.262 49 P C -0.456 176.843 177.300 -0.002 0.000 1.199 49 P CA -0.097 63.001 63.100 -0.003 0.000 0.763 49 P CB 0.038 31.741 31.700 0.005 0.000 0.790 50 A N 4.085 126.900 122.820 -0.008 0.000 2.407 50 A HA 0.435 4.755 4.320 0.000 0.000 0.248 50 A C 1.643 179.230 177.584 0.005 0.000 1.082 50 A CA 0.336 52.370 52.037 -0.005 0.000 0.785 50 A CB 0.007 18.997 19.000 -0.016 0.000 1.020 50 A HN 0.572 nan 8.150 nan 0.000 0.489 51 A N 2.149 124.973 122.820 0.006 0.000 1.858 51 A HA -0.109 4.211 4.320 0.000 0.000 0.216 51 A C 1.286 178.878 177.584 0.014 0.000 1.190 51 A CA 1.815 53.858 52.037 0.010 0.000 0.617 51 A CB -0.622 18.383 19.000 0.008 0.000 0.827 51 A HN 0.905 nan 8.150 nan 0.000 0.443 52 N N 0.296 119.004 118.700 0.014 0.000 2.415 52 N HA 0.173 4.913 4.740 0.000 0.000 0.246 52 N C 0.353 175.883 175.510 0.034 0.000 1.078 52 N CA -0.081 52.982 53.050 0.020 0.000 0.942 52 N CB 0.719 39.215 38.487 0.016 0.000 1.140 52 N HN 0.207 nan 8.380 nan 0.000 0.501 53 Q N 2.383 122.214 119.800 0.053 0.000 2.356 53 Q HA 0.259 4.599 4.340 0.000 0.000 0.205 53 Q C 0.569 176.652 176.000 0.139 0.000 0.901 53 Q CA 0.366 56.227 55.803 0.097 0.000 0.938 53 Q CB 0.240 29.040 28.738 0.102 0.000 1.081 53 Q HN 0.864 nan 8.270 nan 0.000 0.517 54 G N 2.034 110.887 108.800 0.088 0.000 2.655 54 G HA2 -0.161 3.799 3.960 0.000 0.000 0.680 54 G HA3 -0.161 3.799 3.960 0.000 0.000 0.680 54 G C -2.130 172.774 174.900 0.007 0.000 1.302 54 G CA -0.274 44.876 45.100 0.083 0.000 0.872 54 G HN 0.082 nan 8.290 nan 0.000 0.540 55 P HA 0.270 nan 4.420 nan 0.000 0.249 55 P C -0.118 176.947 177.300 -0.392 0.000 1.229 55 P CA 0.453 63.378 63.100 -0.292 0.000 0.788 55 P CB 0.059 31.501 31.700 -0.430 0.000 1.072 56 F N 3.436 123.397 119.950 0.019 0.000 2.411 56 F HA 0.409 4.936 4.527 0.000 0.000 0.352 56 F C -1.715 174.041 175.800 -0.074 0.000 1.123 56 F CA -2.866 55.101 58.000 -0.055 0.000 1.044 56 F CB 0.863 39.752 39.000 -0.185 0.000 1.135 56 F HN -0.148 nan 8.300 nan 0.000 0.461 57 P HA 0.201 nan 4.420 nan 0.000 0.277 57 P C -0.446 176.845 177.300 -0.015 0.000 1.240 57 P CA -0.383 62.750 63.100 0.056 0.000 0.798 57 P CB 1.337 33.089 31.700 0.086 0.000 0.979 58 L N 3.396 124.608 121.223 -0.018 0.000 2.485 58 L HA 0.145 4.486 4.340 0.000 0.000 0.275 58 L C -1.252 175.582 176.870 -0.060 0.000 1.207 58 L CA -1.392 53.412 54.840 -0.061 0.000 0.855 58 L CB -0.221 41.829 42.059 -0.016 0.000 1.114 58 L HN 0.359 nan 8.230 nan 0.000 0.485 59 P HA 0.083 nan 4.420 nan 0.000 0.274 59 P C -1.008 176.269 177.300 -0.038 0.000 1.256 59 P CA -0.660 62.396 63.100 -0.073 0.000 0.795 59 P CB 0.811 32.443 31.700 -0.113 0.000 1.038 60 K N 1.656 122.043 120.400 -0.022 0.000 2.382 60 K HA 0.180 4.500 4.320 0.000 0.000 0.275 60 K C -1.802 174.778 176.600 -0.033 0.000 1.009 60 K CA -1.452 54.825 56.287 -0.016 0.000 0.970 60 K CB -0.164 32.333 32.500 -0.005 0.000 0.934 60 K HN 0.357 nan 8.250 nan 0.000 0.479 61 P HA 0.020 nan 4.420 nan 0.000 0.272 61 P C -1.558 175.696 177.300 -0.077 0.000 1.223 61 P CA 0.071 63.144 63.100 -0.047 0.000 0.784 61 P CB 0.661 32.343 31.700 -0.030 0.000 0.923 62 K N -0.271 120.055 120.400 -0.124 0.000 2.435 62 K HA 0.692 5.012 4.320 0.000 0.000 0.251 62 K C -1.166 175.278 176.600 -0.260 0.000 0.954 62 K CA -0.791 55.371 56.287 -0.209 0.000 0.820 62 K CB 1.555 33.876 32.500 -0.299 0.000 1.292 62 K HN 0.190 nan 8.250 nan 0.000 0.436 63 T N 2.056 116.446 114.554 -0.274 0.000 2.824 63 T HA 0.470 4.820 4.350 0.000 0.000 0.282 63 T C -1.280 173.267 174.700 -0.255 0.000 0.993 63 T CA -0.505 61.476 62.100 -0.198 0.000 0.967 63 T CB 0.240 69.062 68.868 -0.077 0.000 0.960 63 T HN 0.347 nan 8.240 nan 0.000 0.441 64 F N 2.654 122.602 119.950 -0.003 0.000 2.410 64 F HA 0.514 5.041 4.527 0.000 0.000 0.349 64 F C 0.516 176.312 175.800 -0.007 0.000 1.117 64 F CA -1.211 56.786 58.000 -0.005 0.000 1.104 64 F CB 0.755 39.752 39.000 -0.005 0.000 1.122 64 F HN 0.360 nan 8.300 nan 0.000 0.483 65 I N 5.528 126.201 120.570 0.171 0.000 2.291 65 I HA 0.135 4.305 4.170 0.000 0.000 0.290 65 I C -0.548 175.613 176.117 0.073 0.000 1.050 65 I CA -0.638 60.715 61.300 0.089 0.000 1.245 65 I CB 0.416 38.442 38.000 0.043 0.000 1.405 65 I HN 0.206 nan 8.210 nan 0.000 0.478 66 L N 8.256 129.514 121.223 0.059 0.000 2.461 66 L HA 0.282 4.622 4.340 0.000 0.000 0.272 66 L C -1.924 174.937 176.870 -0.014 0.000 1.197 66 L CA -1.536 53.319 54.840 0.025 0.000 0.836 66 L CB -0.632 41.446 42.059 0.031 0.000 1.105 66 L HN 0.265 nan 8.230 nan 0.000 0.477 67 P HA 0.079 nan 4.420 nan 0.000 0.269 67 P C -0.233 176.988 177.300 -0.132 0.000 1.215 67 P CA 0.036 63.015 63.100 -0.202 0.000 0.780 67 P CB 0.167 31.726 31.700 -0.235 0.000 0.898 68 H N 0.878 119.942 119.070 -0.011 0.000 2.713 68 H HA -0.185 4.371 4.556 0.000 0.000 0.311 68 H C 1.219 176.546 175.328 -0.002 0.000 1.175 68 H CA 0.993 57.034 56.048 -0.012 0.000 1.143 68 H CB -2.158 27.592 29.762 -0.020 0.000 1.434 68 H HN 0.934 nan 8.280 nan 0.000 0.418 69 G N 0.596 109.423 108.800 0.044 0.000 2.337 69 G HA2 -0.428 3.532 3.960 0.000 0.000 0.290 69 G HA3 -0.428 3.532 3.960 0.000 0.000 0.290 69 G C 1.156 176.084 174.900 0.048 0.000 1.003 69 G CA 0.738 45.861 45.100 0.039 0.000 0.825 69 G HN 0.642 nan 8.290 nan 0.000 0.509 70 R N 0.076 120.611 120.500 0.058 0.000 2.346 70 R HA 0.337 4.678 4.340 0.000 0.000 0.208 70 R C 1.689 178.014 176.300 0.041 0.000 1.052 70 R CA 0.724 56.855 56.100 0.052 0.000 1.116 70 R CB -0.428 29.908 30.300 0.060 0.000 1.003 70 R HN 1.275 nan 8.270 nan 0.000 0.482 71 G N 0.012 108.835 108.800 0.038 0.000 2.384 71 G HA2 -0.223 3.738 3.960 0.000 0.000 0.204 71 G HA3 -0.223 3.738 3.960 0.000 0.000 0.204 71 G C -0.486 174.442 174.900 0.046 0.000 1.237 71 G CA -0.445 44.678 45.100 0.038 0.000 1.060 71 G HN 0.235 nan 8.290 nan 0.000 0.514 72 T N -2.211 112.375 114.554 0.053 0.000 2.864 72 T HA 0.759 5.109 4.350 0.000 0.000 0.299 72 T C -0.893 173.861 174.700 0.090 0.000 1.166 72 T CA -0.580 61.563 62.100 0.073 0.000 1.007 72 T CB 2.256 71.156 68.868 0.053 0.000 1.219 72 T HN 1.578 nan 8.240 nan 0.000 0.506 73 L N 1.294 122.602 121.223 0.141 0.000 2.439 73 L HA 0.605 4.945 4.340 0.000 0.000 0.270 73 L C -1.193 175.779 176.870 0.170 0.000 0.972 73 L CA -0.471 54.469 54.840 0.167 0.000 0.836 73 L CB 2.188 44.380 42.059 0.222 0.000 1.255 73 L HN 0.968 nan 8.230 nan 0.000 0.404 74 T N 4.161 118.775 114.554 0.100 0.000 2.786 74 T HA 0.573 4.923 4.350 0.000 0.000 0.283 74 T C -0.566 174.168 174.700 0.057 0.000 0.992 74 T CA -0.392 61.736 62.100 0.047 0.000 0.954 74 T CB 1.574 70.453 68.868 0.018 0.000 0.934 74 T HN 0.422 nan 8.240 nan 0.000 0.440 75 V N 2.328 122.268 119.914 0.044 0.000 2.709 75 V HA 0.805 4.925 4.120 0.000 0.000 0.308 75 V C -2.815 173.282 176.094 0.004 0.000 1.062 75 V CA -2.920 59.410 62.300 0.050 0.000 0.901 75 V CB 2.014 33.904 31.823 0.112 0.000 1.003 75 V HN 0.540 nan 8.190 nan 0.000 0.425 76 P HA 0.630 nan 4.420 nan 0.000 0.274 76 P C -0.017 177.299 177.300 0.026 0.000 1.246 76 P CA 0.329 63.443 63.100 0.024 0.000 0.795 76 P CB 1.772 33.484 31.700 0.019 0.000 1.006 77 G N 0.089 108.910 108.800 0.035 0.000 2.606 77 G HA2 0.522 4.482 3.960 0.000 0.000 0.300 77 G HA3 0.522 4.482 3.960 0.000 0.000 0.300 77 G C -3.095 171.824 174.900 0.031 0.000 1.360 77 G CA -0.984 44.134 45.100 0.030 0.000 0.783 77 G HN 0.275 nan 8.290 nan 0.000 0.484 78 P HA 0.302 nan 4.420 nan 0.000 0.264 78 P C -0.246 177.065 177.300 0.019 0.000 1.193 78 P CA -0.073 63.039 63.100 0.020 0.000 0.763 78 P CB 0.872 32.582 31.700 0.017 0.000 0.810 79 E N 2.093 122.301 120.200 0.013 0.000 2.529 79 E HA -0.051 4.299 4.350 0.000 0.000 0.259 79 E C 0.661 177.264 176.600 0.005 0.000 0.966 79 E CA 0.618 57.021 56.400 0.006 0.000 0.937 79 E CB 0.283 29.978 29.700 -0.008 0.000 0.923 79 E HN 0.405 nan 8.360 nan 0.000 0.468 80 S N 2.710 118.415 115.700 0.007 0.000 2.496 80 S HA -0.056 4.414 4.470 0.000 0.000 0.224 80 S C 0.716 175.316 174.600 -0.001 0.000 0.996 80 S CA 0.250 58.456 58.200 0.010 0.000 0.927 80 S CB -0.105 63.107 63.200 0.020 0.000 0.774 80 S HN 0.614 nan 8.310 nan 0.000 0.524 81 E N 2.352 122.540 120.200 -0.019 0.000 2.217 81 E HA 0.100 4.450 4.350 0.000 0.000 0.279 81 E C -0.481 176.095 176.600 -0.041 0.000 1.068 81 E CA 0.099 56.474 56.400 -0.043 0.000 0.882 81 E CB 0.358 30.015 29.700 -0.072 0.000 1.039 81 E HN 0.506 nan 8.360 nan 0.000 0.418 82 D N 3.876 124.254 120.400 -0.036 0.000 2.530 82 D HA 0.004 4.644 4.640 0.000 0.000 0.253 82 D C 0.003 176.285 176.300 -0.029 0.000 1.338 82 D CA -0.373 53.611 54.000 -0.027 0.000 0.806 82 D CB -0.114 40.682 40.800 -0.008 0.000 1.160 82 D HN 0.423 nan 8.370 nan 0.000 0.514 83 R N 0.805 121.275 120.500 -0.049 0.000 2.637 83 R HA 0.594 4.934 4.340 0.000 0.000 0.269 83 R C -2.426 173.837 176.300 -0.063 0.000 1.089 83 R CA -1.249 54.825 56.100 -0.043 0.000 1.177 83 R CB -0.833 29.424 30.300 -0.071 0.000 1.091 83 R HN -0.235 nan 8.270 nan 0.000 0.540 84 P HA 0.117 nan 4.420 nan 0.000 0.271 84 P C -0.768 176.492 177.300 -0.065 0.000 1.220 84 P CA -0.123 62.955 63.100 -0.037 0.000 0.768 84 P CB 0.494 32.188 31.700 -0.009 0.000 0.848 85 I N 2.532 123.064 120.570 -0.063 0.000 2.306 85 I HA 0.213 4.383 4.170 0.000 0.000 0.288 85 I C 0.836 176.930 176.117 -0.038 0.000 1.036 85 I CA -1.111 60.144 61.300 -0.075 0.000 1.221 85 I CB 0.444 38.394 38.000 -0.083 0.000 1.385 85 I HN 0.366 nan 8.210 nan 0.000 0.472 86 A N 8.458 131.257 122.820 -0.035 0.000 3.004 86 A HA 0.400 4.720 4.320 0.000 0.000 0.254 86 A C 0.228 177.810 177.584 -0.003 0.000 1.857 86 A CA 0.260 52.287 52.037 -0.016 0.000 1.460 86 A CB -0.723 18.267 19.000 -0.018 0.000 0.963 86 A HN 0.669 nan 8.150 nan 0.000 0.624 87 L N -0.301 120.934 121.223 0.018 0.000 2.371 87 L HA 0.801 5.141 4.340 0.000 0.000 0.262 87 L C 0.011 176.933 176.870 0.088 0.000 1.006 87 L CA -0.697 54.179 54.840 0.061 0.000 0.818 87 L CB 2.300 44.414 42.059 0.090 0.000 1.354 87 L HN 0.295 nan 8.230 nan 0.000 0.415 88 A N 1.612 124.475 122.820 0.071 0.000 2.435 88 A HA 0.718 5.038 4.320 0.000 0.000 0.304 88 A C -0.705 176.811 177.584 -0.113 0.000 1.064 88 A CA -0.733 51.313 52.037 0.014 0.000 0.727 88 A CB 1.361 20.354 19.000 -0.013 0.000 1.284 88 A HN 0.752 nan 8.150 nan 0.000 0.415 89 R N 0.431 120.789 120.500 -0.236 0.000 2.697 89 R HA 0.153 4.493 4.340 0.000 0.000 0.265 89 R C 0.502 176.645 176.300 -0.262 0.000 1.009 89 R CA 0.691 56.511 56.100 -0.467 0.000 1.099 89 R CB 0.350 30.484 30.300 -0.276 0.000 0.965 89 R HN 0.735 nan 8.270 nan 0.000 0.428 90 T N -0.318 114.087 114.554 -0.248 0.000 2.985 90 T HA 0.323 4.674 4.350 0.000 0.000 0.254 90 T C -0.339 174.258 174.700 -0.171 0.000 1.021 90 T CA 0.448 62.465 62.100 -0.139 0.000 0.957 90 T CB 0.442 69.273 68.868 -0.061 0.000 1.047 90 T HN 0.712 nan 8.240 nan 0.000 0.511 91 A N -0.474 122.231 122.820 -0.192 0.000 2.594 91 A HA 0.666 4.986 4.320 0.000 0.000 0.291 91 A C 0.756 178.250 177.584 -0.150 0.000 1.105 91 A CA -0.437 51.445 52.037 -0.259 0.000 0.694 91 A CB 0.764 19.417 19.000 -0.578 0.000 1.291 91 A HN -0.023 nan 8.150 nan 0.000 0.410 92 V N 0.276 120.109 119.914 -0.135 0.000 2.488 92 V HA -0.001 4.119 4.120 0.000 0.000 0.246 92 V C 1.597 177.684 176.094 -0.013 0.000 1.046 92 V CA 2.026 64.286 62.300 -0.066 0.000 1.053 92 V CB -0.310 31.477 31.823 -0.060 0.000 0.679 92 V HN 0.811 nan 8.190 nan 0.000 0.458 93 S N -0.340 115.364 115.700 0.007 0.000 2.603 93 S HA 0.155 4.626 4.470 0.000 0.000 0.268 93 S C 0.176 174.899 174.600 0.206 0.000 1.317 93 S CA -0.625 57.640 58.200 0.108 0.000 1.012 93 S CB 0.496 63.793 63.200 0.161 0.000 0.926 93 S HN 0.425 nan 8.310 nan 0.000 0.539 94 E N 0.602 120.902 120.200 0.167 0.000 2.371 94 E HA 0.351 4.701 4.350 0.000 0.000 0.257 94 E C 1.063 177.750 176.600 0.145 0.000 1.134 94 E CA 0.781 57.271 56.400 0.149 0.000 0.919 94 E CB 0.679 30.427 29.700 0.079 0.000 1.025 94 E HN 1.068 nan 8.360 nan 0.000 0.438 95 G N 0.810 109.648 108.800 0.063 0.000 2.157 95 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 95 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 95 G C -0.189 174.509 174.900 -0.336 0.000 0.982 95 G CA -0.111 44.913 45.100 -0.127 0.000 0.650 95 G HN 0.290 nan 8.290 nan 0.000 0.527 96 F N 0.534 120.517 119.950 0.054 0.000 2.523 96 F HA 0.655 5.182 4.527 0.000 0.000 0.329 96 F C -1.574 174.292 175.800 0.110 0.000 1.061 96 F CA -2.353 55.674 58.000 0.045 0.000 0.967 96 F CB 1.304 40.304 39.000 -0.000 0.000 1.218 96 F HN -0.166 nan 8.300 nan 0.000 0.480 97 P HA 0.053 nan 4.420 nan 0.000 0.270 97 P C -1.237 176.220 177.300 0.261 0.000 1.227 97 P CA 0.142 63.383 63.100 0.233 0.000 0.788 97 P CB 0.325 32.121 31.700 0.159 0.000 0.926 98 H N -0.307 118.796 119.070 0.054 0.000 2.727 98 H HA 0.493 5.049 4.556 0.000 0.000 0.330 98 H C -0.484 174.863 175.328 0.031 0.000 0.986 98 H CA -0.907 55.163 56.048 0.037 0.000 1.251 98 H CB 1.655 31.428 29.762 0.019 0.000 1.493 98 H HN 0.444 nan 8.280 nan 0.000 0.515 99 A N 5.235 128.111 122.820 0.093 0.000 2.354 99 A HA 0.353 4.673 4.320 0.000 0.000 0.269 99 A C -2.392 175.221 177.584 0.048 0.000 1.109 99 A CA -1.476 50.600 52.037 0.065 0.000 0.800 99 A CB 0.110 19.129 19.000 0.032 0.000 1.045 99 A HN 0.392 nan 8.150 nan 0.000 0.489 100 P HA 0.102 nan 4.420 nan 0.000 0.267 100 P C 1.018 178.308 177.300 -0.016 0.000 1.205 100 P CA 0.313 63.407 63.100 -0.009 0.000 0.765 100 P CB 0.811 32.471 31.700 -0.066 0.000 0.828 101 T N -0.043 114.503 114.554 -0.014 0.000 2.985 101 T HA 0.115 4.465 4.350 0.000 0.000 0.266 101 T C 1.107 175.793 174.700 -0.023 0.000 1.076 101 T CA 1.067 63.159 62.100 -0.014 0.000 1.135 101 T CB -0.373 68.491 68.868 -0.007 0.000 0.890 101 T HN 0.422 nan 8.240 nan 0.000 0.480 102 G N 0.411 109.190 108.800 -0.034 0.000 3.392 102 G HA2 0.412 4.372 3.960 0.000 0.000 0.185 102 G HA3 0.412 4.372 3.960 0.000 0.000 0.185 102 G C -1.434 173.423 174.900 -0.071 0.000 1.206 102 G CA -0.269 44.808 45.100 -0.038 0.000 0.776 102 G HN 0.265 nan 8.290 nan 0.000 0.697 103 D N 1.305 121.662 120.400 -0.071 0.000 2.359 103 D HA 0.307 4.947 4.640 0.000 0.000 0.230 103 D C -1.135 175.067 176.300 -0.163 0.000 1.118 103 D CA -2.009 51.919 54.000 -0.120 0.000 0.844 103 D CB 2.111 42.870 40.800 -0.068 0.000 1.059 103 D HN -0.052 nan 8.370 nan 0.000 0.493 104 P HA -0.181 nan 4.420 nan 0.000 0.216 104 P C 1.737 178.908 177.300 -0.215 0.000 1.150 104 P CA 0.923 63.812 63.100 -0.352 0.000 0.837 104 P CB 0.303 31.521 31.700 -0.804 0.000 0.786 105 M N -0.074 119.372 119.600 -0.258 0.000 2.117 105 M HA -0.125 4.355 4.480 0.000 0.000 0.262 105 M C 2.063 178.420 176.300 0.096 0.000 1.065 105 M CA 1.878 57.116 55.300 -0.104 0.000 1.114 105 M CB -1.094 31.393 32.600 -0.189 0.000 1.361 105 M HN 0.034 nan 8.290 nan 0.000 0.408 106 K N -0.250 120.197 120.400 0.079 0.000 2.186 106 K HA -0.077 4.243 4.320 0.000 0.000 0.202 106 K C 1.337 178.026 176.600 0.147 0.000 1.052 106 K CA 0.781 57.150 56.287 0.137 0.000 0.965 106 K CB 0.051 32.600 32.500 0.081 0.000 0.746 106 K HN 0.266 nan 8.250 nan 0.000 0.457 107 D N 0.036 120.490 120.400 0.089 0.000 2.323 107 D HA 0.001 4.641 4.640 0.000 0.000 0.209 107 D C 0.695 177.070 176.300 0.126 0.000 0.973 107 D CA 0.750 54.804 54.000 0.089 0.000 0.874 107 D CB 0.313 41.120 40.800 0.011 0.000 0.930 107 D HN 0.324 nan 8.370 nan 0.000 0.521 108 G N 1.211 110.114 108.800 0.172 0.000 2.368 108 G HA2 -0.139 3.821 3.960 0.000 0.000 0.290 108 G HA3 -0.139 3.821 3.960 0.000 0.000 0.290 108 G C 0.224 175.081 174.900 -0.072 0.000 1.098 108 G CA 0.455 45.653 45.100 0.164 0.000 1.073 108 G HN 0.425 nan 8.290 nan 0.000 0.511 109 V N -2.344 117.563 119.914 -0.012 0.000 3.141 109 V HA 1.024 5.144 4.120 0.000 0.000 0.312 109 V C 1.422 177.557 176.094 0.069 0.000 1.157 109 V CA 0.241 62.525 62.300 -0.027 0.000 1.041 109 V CB 1.408 33.210 31.823 -0.034 0.000 1.071 109 V HN 2.395 nan 8.190 nan 0.000 0.441 110 G N 2.174 111.008 108.800 0.058 0.000 2.547 110 G HA2 -0.189 3.771 3.960 0.000 0.000 0.271 110 G HA3 -0.189 3.771 3.960 0.000 0.000 0.271 110 G C -1.458 173.487 174.900 0.076 0.000 1.209 110 G CA 0.343 45.505 45.100 0.103 0.000 0.959 110 G HN 0.881 nan 8.290 nan 0.000 0.563 111 P HA 0.239 nan 4.420 nan 0.000 0.231 111 P C 1.107 178.443 177.300 0.060 0.000 1.158 111 P CA 2.146 65.246 63.100 0.001 0.000 0.763 111 P CB -0.051 31.577 31.700 -0.121 0.000 0.805 112 A N -1.397 121.508 122.820 0.142 0.000 2.460 112 A HA 0.273 4.593 4.320 0.000 0.000 0.258 112 A C 0.763 178.446 177.584 0.165 0.000 1.300 112 A CA -0.063 52.066 52.037 0.153 0.000 0.913 112 A CB -0.448 18.652 19.000 0.168 0.000 1.031 112 A HN 0.050 nan 8.150 nan 0.000 0.512 113 S N 1.477 117.224 115.700 0.079 0.000 2.579 113 S HA 0.402 4.872 4.470 0.000 0.000 0.275 113 S C -0.186 174.469 174.600 0.091 0.000 1.345 113 S CA -0.063 58.123 58.200 -0.023 0.000 1.031 113 S CB 0.224 63.377 63.200 -0.078 0.000 0.892 113 S HN 0.674 nan 8.310 nan 0.000 0.529 114 W N -0.649 120.664 121.300 0.022 0.000 3.062 114 W HA 0.715 5.375 4.660 0.000 0.000 0.336 114 W C -1.964 174.562 176.519 0.010 0.000 1.224 114 W CA -1.116 56.240 57.345 0.020 0.000 1.159 114 W CB 0.348 29.823 29.460 0.026 0.000 1.454 114 W HN 0.307 nan 8.180 nan 0.000 0.569 115 V N 1.801 121.912 119.914 0.330 0.000 2.667 115 V HA 0.549 4.669 4.120 0.000 0.000 0.308 115 V C 0.502 176.829 176.094 0.389 0.000 1.048 115 V CA -0.880 61.531 62.300 0.185 0.000 0.928 115 V CB 1.322 33.203 31.823 0.097 0.000 1.004 115 V HN 0.714 nan 8.190 nan 0.000 0.444 116 A N 4.616 127.607 122.820 0.285 0.000 3.026 116 A HA 0.307 4.627 4.320 0.000 0.000 0.272 116 A C 0.726 178.409 177.584 0.166 0.000 1.782 116 A CA -0.182 52.044 52.037 0.314 0.000 1.451 116 A CB -0.734 18.413 19.000 0.245 0.000 1.081 116 A HN 0.813 nan 8.150 nan 0.000 0.611 117 R N 0.326 120.914 120.500 0.146 0.000 2.726 117 R HA 0.235 4.575 4.340 0.000 0.000 0.272 117 R C 0.613 176.950 176.300 0.062 0.000 1.097 117 R CA -0.711 55.440 56.100 0.085 0.000 1.198 117 R CB 0.607 30.951 30.300 0.074 0.000 1.114 117 R HN 0.679 nan 8.270 nan 0.000 0.550 118 R N 1.386 121.913 120.500 0.045 0.000 2.504 118 R HA -0.141 4.199 4.340 0.000 0.000 0.291 118 R C -0.383 175.932 176.300 0.024 0.000 0.974 118 R CA 0.329 56.449 56.100 0.034 0.000 1.077 118 R CB 0.164 30.483 30.300 0.030 0.000 0.926 118 R HN 0.486 nan 8.270 nan 0.000 0.407 119 D N 5.509 125.919 120.400 0.016 0.000 2.801 119 D HA 0.165 4.805 4.640 0.000 0.000 0.232 119 D C -0.899 175.402 176.300 0.001 0.000 1.128 119 D CA 0.174 54.174 54.000 -0.001 0.000 1.003 119 D CB -0.208 40.586 40.800 -0.010 0.000 1.110 119 D HN 0.347 nan 8.370 nan 0.000 0.477 120 L N 1.578 122.805 121.223 0.008 0.000 2.466 120 L HA 0.471 4.812 4.340 0.000 0.000 0.258 120 L C -2.341 174.540 176.870 0.019 0.000 0.973 120 L CA -2.094 52.753 54.840 0.012 0.000 0.826 120 L CB 2.924 44.992 42.059 0.016 0.000 1.372 120 L HN -0.012 nan 8.230 nan 0.000 0.409 121 P HA 0.060 nan 4.420 nan 0.000 0.272 121 P C -0.923 176.399 177.300 0.036 0.000 1.223 121 P CA -0.280 62.843 63.100 0.038 0.000 0.784 121 P CB 1.085 32.813 31.700 0.046 0.000 0.923 122 E N 1.448 121.677 120.200 0.048 0.000 2.338 122 E HA 0.257 4.607 4.350 0.000 0.000 0.272 122 E C -0.834 175.787 176.600 0.036 0.000 1.029 122 E CA -0.173 56.254 56.400 0.045 0.000 0.872 122 E CB -0.038 29.692 29.700 0.050 0.000 1.015 122 E HN 0.176 nan 8.360 nan 0.000 0.417 123 L N 4.228 125.468 121.223 0.027 0.000 2.343 123 L HA 0.306 4.646 4.340 0.000 0.000 0.275 123 L C 0.090 176.981 176.870 0.034 0.000 1.056 123 L CA -0.546 54.283 54.840 -0.018 0.000 0.804 123 L CB 1.127 43.092 42.059 -0.157 0.000 1.203 123 L HN 0.687 nan 8.230 nan 0.000 0.440 124 D N 0.617 121.035 120.400 0.030 0.000 2.447 124 D HA 0.177 4.817 4.640 0.000 0.000 0.265 124 D C 1.217 177.566 176.300 0.081 0.000 1.250 124 D CA -0.073 53.965 54.000 0.064 0.000 1.046 124 D CB 0.208 41.072 40.800 0.108 0.000 1.095 124 D HN 0.546 nan 8.370 nan 0.000 0.555 125 G N -1.779 107.013 108.800 -0.013 0.000 2.498 125 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 125 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 125 G C 0.971 175.781 174.900 -0.150 0.000 1.119 125 G CA 0.512 45.556 45.100 -0.094 0.000 0.766 125 G HN 0.574 nan 8.290 nan 0.000 0.552 126 H N -0.275 118.831 119.070 0.060 0.000 2.551 126 H HA 0.215 4.771 4.556 0.000 0.000 0.271 126 H C 2.104 177.210 175.328 -0.371 0.000 0.984 126 H CA 0.412 56.427 56.048 -0.055 0.000 1.164 126 H CB 0.420 30.202 29.762 0.033 0.000 1.437 126 H HN 0.407 nan 8.280 nan 0.000 0.550 127 G N 1.142 109.750 108.800 -0.321 0.000 2.157 127 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 127 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 127 G C 0.027 174.608 174.900 -0.531 0.000 0.979 127 G CA -0.077 44.597 45.100 -0.710 0.000 0.650 127 G HN 0.447 nan 8.290 nan 0.000 0.529 128 H N 0.320 119.353 119.070 -0.062 0.000 2.496 128 H HA 0.394 4.950 4.556 0.000 0.000 0.342 128 H C 0.546 175.851 175.328 -0.039 0.000 1.170 128 H CA -0.915 55.109 56.048 -0.039 0.000 1.274 128 H CB 0.568 30.332 29.762 0.005 0.000 1.538 128 H HN 0.096 nan 8.280 nan 0.000 0.542 129 N N 1.557 120.310 118.700 0.088 0.000 2.359 129 N HA -0.100 4.641 4.740 0.000 0.000 0.261 129 N C 1.335 176.874 175.510 0.048 0.000 1.267 129 N CA 0.299 53.375 53.050 0.043 0.000 0.864 129 N CB 0.809 39.312 38.487 0.027 0.000 1.063 129 N HN 0.591 nan 8.380 nan 0.000 0.474 130 K N 2.348 122.777 120.400 0.049 0.000 2.148 130 K HA 0.041 4.361 4.320 0.000 0.000 0.204 130 K C 0.021 176.641 176.600 0.034 0.000 1.050 130 K CA 0.878 57.194 56.287 0.049 0.000 0.942 130 K CB 0.207 32.740 32.500 0.055 0.000 0.724 130 K HN 0.530 nan 8.250 nan 0.000 0.446 131 I N 1.589 122.197 120.570 0.065 0.000 2.433 131 I HA 0.264 4.434 4.170 0.000 0.000 0.292 131 I C -0.802 175.331 176.117 0.026 0.000 1.001 131 I CA -0.801 60.559 61.300 0.100 0.000 1.119 131 I CB 1.999 40.160 38.000 0.267 0.000 1.289 131 I HN -0.080 nan 8.210 nan 0.000 0.438 132 K N 5.833 126.156 120.400 -0.128 0.000 2.508 132 K HA 0.513 4.833 4.320 0.000 0.000 0.260 132 K C -2.807 173.390 176.600 -0.672 0.000 0.949 132 K CA -1.837 54.223 56.287 -0.379 0.000 0.834 132 K CB 2.516 34.825 32.500 -0.319 0.000 1.365 132 K HN 0.154 nan 8.250 nan 0.000 0.437 133 P HA 0.103 nan 4.420 nan 0.000 0.271 133 P C 0.273 177.254 177.300 -0.532 0.000 1.218 133 P CA -0.144 62.223 63.100 -1.222 0.000 0.780 133 P CB 0.574 31.620 31.700 -1.091 0.000 0.901 134 M N 3.508 122.917 119.600 -0.319 0.000 2.213 134 M HA -0.200 4.281 4.480 0.000 0.000 0.263 134 M C 1.825 178.066 176.300 -0.098 0.000 1.062 134 M CA 1.703 56.916 55.300 -0.145 0.000 1.105 134 M CB -0.266 32.322 32.600 -0.020 0.000 1.385 134 M HN 0.248 nan 8.290 nan 0.000 0.417 135 K N -0.081 120.246 120.400 -0.122 0.000 2.211 135 K HA -0.125 4.195 4.320 0.000 0.000 0.204 135 K C 1.139 177.684 176.600 -0.091 0.000 1.047 135 K CA 1.660 57.901 56.287 -0.078 0.000 0.935 135 K CB -0.299 32.156 32.500 -0.074 0.000 0.728 135 K HN 0.379 nan 8.250 nan 0.000 0.452 136 A N 0.553 123.279 122.820 -0.157 0.000 2.465 136 A HA 0.462 4.782 4.320 0.000 0.000 0.255 136 A C 0.479 177.985 177.584 -0.130 0.000 1.274 136 A CA 0.006 51.957 52.037 -0.144 0.000 0.920 136 A CB 0.277 19.163 19.000 -0.189 0.000 1.033 136 A HN 0.360 nan 8.150 nan 0.000 0.516 137 A N 0.855 123.612 122.820 -0.106 0.000 2.322 137 A HA 0.662 4.982 4.320 0.000 0.000 0.327 137 A C 0.605 178.277 177.584 0.147 0.000 1.394 137 A CA 0.081 52.083 52.037 -0.059 0.000 0.921 137 A CB -0.397 18.436 19.000 -0.278 0.000 1.153 137 A HN 1.198 nan 8.150 nan 0.000 0.523 138 A N 1.861 124.744 122.820 0.106 0.000 2.573 138 A HA 0.431 4.751 4.320 0.000 0.000 0.250 138 A C 1.687 179.373 177.584 0.170 0.000 1.049 138 A CA 1.068 53.166 52.037 0.102 0.000 0.767 138 A CB -0.672 18.350 19.000 0.037 0.000 0.965 138 A HN 2.630 nan 8.150 nan 0.000 0.514 139 G N 1.796 110.661 108.800 0.109 0.000 2.253 139 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 139 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 139 G C 0.103 175.061 174.900 0.096 0.000 0.998 139 G CA 0.320 45.449 45.100 0.049 0.000 0.621 139 G HN 0.732 nan 8.290 nan 0.000 0.524 140 F N 3.710 123.718 119.950 0.097 0.000 2.495 140 F HA 0.594 5.121 4.527 0.000 0.000 0.365 140 F C 1.234 177.131 175.800 0.163 0.000 1.090 140 F CA 0.492 58.552 58.000 0.100 0.000 1.235 140 F CB 0.638 39.645 39.000 0.011 0.000 1.119 140 F HN 0.464 nan 8.300 nan 0.000 0.562 141 H N 0.060 119.192 119.070 0.103 0.000 3.017 141 H HA 0.466 5.022 4.556 0.000 0.000 0.346 141 H C -1.506 173.862 175.328 0.066 0.000 1.286 141 H CA -1.282 54.807 56.048 0.068 0.000 1.120 141 H CB 0.461 30.233 29.762 0.017 0.000 1.860 141 H HN 0.243 nan 8.280 nan 0.000 0.542 142 V N 2.580 122.533 119.914 0.066 0.000 2.470 142 V HA 0.027 4.147 4.120 0.000 0.000 0.276 142 V C 1.365 177.453 176.094 -0.010 0.000 1.040 142 V CA 0.835 63.138 62.300 0.004 0.000 1.008 142 V CB 0.821 32.677 31.823 0.055 0.000 0.990 142 V HN 0.918 nan 8.190 nan 0.000 0.477 143 S N 3.361 118.996 115.700 -0.107 0.000 2.492 143 S HA 0.556 5.026 4.470 0.000 0.000 0.218 143 S C 0.552 175.155 174.600 0.005 0.000 1.016 143 S CA 0.329 58.497 58.200 -0.053 0.000 0.916 143 S CB 0.487 63.599 63.200 -0.147 0.000 0.791 143 S HN 1.144 nan 8.310 nan 0.000 0.513 144 A N -0.242 122.578 122.820 -0.000 0.000 2.612 144 A HA 0.753 5.073 4.320 0.000 0.000 0.293 144 A C 0.223 177.816 177.584 0.015 0.000 1.075 144 A CA -0.250 51.794 52.037 0.011 0.000 0.680 144 A CB 0.549 19.553 19.000 0.005 0.000 1.279 144 A HN 1.714 nan 8.150 nan 0.000 0.411 145 G N 0.096 108.907 108.800 0.018 0.000 2.795 145 G HA2 0.299 4.259 3.960 0.000 0.000 0.664 145 G HA3 0.299 4.259 3.960 0.000 0.000 0.664 145 G C -0.363 174.553 174.900 0.026 0.000 1.381 145 G CA 0.004 45.116 45.100 0.021 0.000 0.853 145 G HN 1.838 nan 8.290 nan 0.000 0.545 146 K N 0.653 121.069 120.400 0.027 0.000 2.378 146 K HA 0.272 4.592 4.320 0.000 0.000 0.288 146 K C 0.637 177.259 176.600 0.037 0.000 1.057 146 K CA -0.259 56.046 56.287 0.031 0.000 0.971 146 K CB 0.321 32.839 32.500 0.030 0.000 0.975 146 K HN 0.634 nan 8.250 nan 0.000 0.475 147 N N 6.415 125.139 118.700 0.040 0.000 2.438 147 N HA 0.032 4.772 4.740 0.000 0.000 0.267 147 N C -1.785 173.754 175.510 0.048 0.000 1.222 147 N CA -1.628 51.450 53.050 0.047 0.000 0.930 147 N CB 0.973 39.489 38.487 0.049 0.000 1.083 147 N HN 0.496 nan 8.380 nan 0.000 0.476 148 P HA 0.021 nan 4.420 nan 0.000 0.231 148 P C 0.495 177.830 177.300 0.058 0.000 1.168 148 P CA 0.355 63.489 63.100 0.057 0.000 0.779 148 P CB 0.389 32.128 31.700 0.066 0.000 0.844 149 I N 0.664 121.271 120.570 0.061 0.000 2.742 149 I HA 0.059 4.229 4.170 0.000 0.000 0.287 149 I C 1.654 177.798 176.117 0.046 0.000 1.186 149 I CA 1.433 62.769 61.300 0.059 0.000 1.417 149 I CB -0.437 37.600 38.000 0.061 0.000 1.377 149 I HN 0.192 nan 8.210 nan 0.000 0.556 150 G N 5.265 114.090 108.800 0.041 0.000 2.213 150 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 150 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 150 G C 0.155 175.070 174.900 0.026 0.000 0.992 150 G CA -0.610 44.508 45.100 0.030 0.000 0.632 150 G HN 0.449 nan 8.290 nan 0.000 0.511 151 L N 2.994 124.236 121.223 0.031 0.000 2.417 151 L HA 0.407 4.748 4.340 0.000 0.000 0.268 151 L C -1.475 175.406 176.870 0.018 0.000 1.158 151 L CA -1.883 52.973 54.840 0.027 0.000 0.819 151 L CB 0.874 42.954 42.059 0.036 0.000 1.112 151 L HN 0.029 nan 8.230 nan 0.000 0.458 152 P HA 0.125 nan 4.420 nan 0.000 0.279 152 P C -0.917 176.376 177.300 -0.011 0.000 1.239 152 P CA -0.283 62.811 63.100 -0.011 0.000 0.789 152 P CB 1.502 33.196 31.700 -0.010 0.000 0.933 153 V N 4.346 124.229 119.914 -0.053 0.000 2.394 153 V HA 0.384 4.504 4.120 0.000 0.000 0.282 153 V C 0.848 176.873 176.094 -0.115 0.000 1.031 153 V CA -0.527 61.736 62.300 -0.061 0.000 0.881 153 V CB 1.013 32.785 31.823 -0.085 0.000 0.982 153 V HN 0.542 nan 8.190 nan 0.000 0.451 154 R N 2.530 123.014 120.500 -0.027 0.000 2.532 154 R HA 0.683 5.023 4.340 0.000 0.000 0.295 154 R C 0.263 176.530 176.300 -0.055 0.000 0.968 154 R CA -0.256 55.841 56.100 -0.005 0.000 0.916 154 R CB 1.727 32.123 30.300 0.159 0.000 1.124 154 R HN 0.895 nan 8.270 nan 0.000 0.463 155 G N 0.478 109.274 108.800 -0.006 0.000 2.511 155 G HA2 0.187 4.147 3.960 0.000 0.000 0.316 155 G HA3 0.187 4.147 3.960 0.000 0.000 0.316 155 G C 0.937 175.861 174.900 0.041 0.000 1.210 155 G CA -0.523 44.625 45.100 0.080 0.000 0.969 155 G HN 0.958 nan 8.290 nan 0.000 0.492 156 C N -0.706 118.626 119.300 0.052 0.000 2.437 156 C HA 0.019 4.479 4.460 0.000 0.000 0.283 156 C C 1.698 176.764 174.990 0.127 0.000 1.424 156 C CA 0.788 59.878 59.018 0.121 0.000 1.782 156 C CB -0.835 26.956 27.740 0.086 0.000 1.833 156 C HN 0.671 nan 8.230 nan 0.000 0.532 157 D N 0.887 121.349 120.400 0.102 0.000 2.349 157 D HA -0.002 4.638 4.640 0.000 0.000 0.224 157 D C 1.189 177.537 176.300 0.081 0.000 1.029 157 D CA 0.160 54.209 54.000 0.081 0.000 0.879 157 D CB -0.601 40.240 40.800 0.069 0.000 0.906 157 D HN 0.684 nan 8.370 nan 0.000 0.528 158 L N -1.002 120.289 121.223 0.113 0.000 4.291 158 L HA -0.179 4.161 4.340 0.000 0.000 0.413 158 L C -0.433 176.476 176.870 0.065 0.000 1.162 158 L CA 0.711 55.616 54.840 0.108 0.000 0.961 158 L CB -1.348 40.757 42.059 0.077 0.000 2.095 158 L HN 0.105 nan 8.230 nan 0.000 0.838 159 E N 0.366 120.594 120.200 0.047 0.000 2.202 159 E HA 0.550 4.900 4.350 0.000 0.000 0.272 159 E C 0.181 176.765 176.600 -0.028 0.000 0.951 159 E CA -0.807 55.600 56.400 0.012 0.000 0.813 159 E CB 2.022 31.728 29.700 0.010 0.000 1.151 159 E HN 0.156 nan 8.360 nan 0.000 0.398 160 I N 1.662 122.203 120.570 -0.049 0.000 2.556 160 I HA 0.019 4.189 4.170 0.000 0.000 0.284 160 I C 1.024 177.033 176.117 -0.179 0.000 1.114 160 I CA 0.279 61.520 61.300 -0.098 0.000 1.418 160 I CB 0.883 38.843 38.000 -0.067 0.000 1.394 160 I HN 0.557 nan 8.210 nan 0.000 0.552 161 A N 4.799 127.411 122.820 -0.346 0.000 2.343 161 A HA 0.648 4.968 4.320 0.000 0.000 0.223 161 A C 0.774 178.084 177.584 -0.456 0.000 1.214 161 A CA 0.499 52.202 52.037 -0.557 0.000 0.900 161 A CB 0.218 18.381 19.000 -1.394 0.000 0.942 161 A HN 0.940 nan 8.150 nan 0.000 0.507 162 G N -0.183 108.438 108.800 -0.299 0.000 2.368 162 G HA2 0.393 4.353 3.960 0.000 0.000 0.269 162 G HA3 0.393 4.353 3.960 0.000 0.000 0.269 162 G C -1.478 173.356 174.900 -0.110 0.000 1.291 162 G CA -0.221 44.773 45.100 -0.177 0.000 0.903 162 G HN 0.732 nan 8.290 nan 0.000 0.483 163 K N -1.107 119.258 120.400 -0.057 0.000 2.508 163 K HA 0.736 5.056 4.320 0.000 0.000 0.260 163 K C -1.051 175.556 176.600 0.012 0.000 0.949 163 K CA -0.970 55.305 56.287 -0.019 0.000 0.834 163 K CB 2.549 35.043 32.500 -0.010 0.000 1.365 163 K HN 0.509 nan 8.250 nan 0.000 0.437 164 V N 2.534 122.466 119.914 0.031 0.000 2.455 164 V HA 0.036 4.156 4.120 0.000 0.000 0.273 164 V C 1.016 177.147 176.094 0.062 0.000 1.045 164 V CA -0.331 62.004 62.300 0.058 0.000 0.976 164 V CB 0.804 32.667 31.823 0.068 0.000 0.993 164 V HN 0.746 nan 8.190 nan 0.000 0.475 165 V N -0.107 119.854 119.914 0.079 0.000 3.605 165 V HA 0.516 4.636 4.120 0.000 0.000 0.284 165 V C 0.196 176.349 176.094 0.099 0.000 1.386 165 V CA 0.391 62.737 62.300 0.077 0.000 1.053 165 V CB 0.320 32.185 31.823 0.070 0.000 0.857 165 V HN 0.810 nan 8.190 nan 0.000 0.436 166 D N -1.178 119.304 120.400 0.137 0.000 2.913 166 D HA 0.443 5.083 4.640 0.000 0.000 0.293 166 D C -1.713 174.724 176.300 0.228 0.000 1.238 166 D CA -0.404 53.687 54.000 0.153 0.000 0.738 166 D CB 1.582 42.466 40.800 0.140 0.000 1.254 166 D HN 0.119 nan 8.370 nan 0.000 0.429 167 I N 0.863 121.554 120.570 0.202 0.000 2.509 167 I HA 0.429 4.599 4.170 0.000 0.000 0.293 167 I C -0.787 175.497 176.117 0.278 0.000 1.020 167 I CA -0.758 60.693 61.300 0.252 0.000 1.088 167 I CB 1.735 39.824 38.000 0.147 0.000 1.267 167 I HN 0.218 nan 8.210 nan 0.000 0.430 168 W N 5.669 127.017 121.300 0.081 0.000 2.314 168 W HA 0.535 5.195 4.660 0.000 0.000 0.310 168 W C -0.514 176.033 176.519 0.046 0.000 1.075 168 W CA -0.553 56.837 57.345 0.074 0.000 1.253 168 W CB 1.246 30.800 29.460 0.157 0.000 1.238 168 W HN 0.007 nan 8.180 nan 0.000 0.440 169 V N 3.634 123.580 119.914 0.053 0.000 2.539 169 V HA 0.178 4.298 4.120 0.000 0.000 0.292 169 V C 0.028 176.078 176.094 -0.074 0.000 1.045 169 V CA -0.876 61.395 62.300 -0.049 0.000 0.945 169 V CB 1.679 33.353 31.823 -0.248 0.000 0.993 169 V HN 0.337 nan 8.190 nan 0.000 0.464 170 D N 3.215 123.595 120.400 -0.033 0.000 2.316 170 D HA 0.197 4.837 4.640 0.000 0.000 0.245 170 D C 0.879 177.141 176.300 -0.063 0.000 1.171 170 D CA -0.356 53.635 54.000 -0.016 0.000 0.856 170 D CB 1.273 42.082 40.800 0.014 0.000 1.090 170 D HN 0.256 nan 8.370 nan 0.000 0.476 171 I N 5.614 126.125 120.570 -0.099 0.000 2.133 171 I HA -0.134 4.036 4.170 0.000 0.000 0.238 171 I C -0.664 175.535 176.117 0.137 0.000 1.074 171 I CA 0.762 62.021 61.300 -0.069 0.000 1.342 171 I CB -2.463 35.502 38.000 -0.058 0.000 1.053 171 I HN 0.399 nan 8.210 nan 0.000 0.404 172 P HA -0.148 nan 4.420 nan 0.000 0.216 172 P C 1.360 178.723 177.300 0.104 0.000 1.153 172 P CA 1.375 64.546 63.100 0.118 0.000 0.858 172 P CB -0.025 31.725 31.700 0.083 0.000 0.789 173 E N -0.927 119.322 120.200 0.082 0.000 2.481 173 E HA -0.026 4.324 4.350 0.000 0.000 0.195 173 E C 0.263 176.918 176.600 0.093 0.000 1.047 173 E CA 0.195 56.636 56.400 0.067 0.000 0.867 173 E CB -0.402 29.321 29.700 0.039 0.000 0.858 173 E HN 0.373 nan 8.360 nan 0.000 0.513 174 Q N -0.241 119.653 119.800 0.156 0.000 2.443 174 Q HA -0.212 4.128 4.340 0.000 0.000 0.337 174 Q C -0.356 175.734 176.000 0.150 0.000 1.401 174 Q CA 0.577 56.532 55.803 0.253 0.000 0.943 174 Q CB -1.485 27.375 28.738 0.204 0.000 1.177 174 Q HN 0.239 nan 8.270 nan 0.000 0.394 175 M N -0.562 119.097 119.600 0.098 0.000 2.531 175 M HA 0.627 5.107 4.480 0.000 0.000 0.286 175 M C -1.244 175.080 176.300 0.040 0.000 1.232 175 M CA -0.272 55.062 55.300 0.056 0.000 0.877 175 M CB 1.931 34.547 32.600 0.027 0.000 1.726 175 M HN 0.207 nan 8.290 nan 0.000 0.463 176 A N 2.915 125.756 122.820 0.036 0.000 2.347 176 A HA 0.435 4.755 4.320 0.000 0.000 0.287 176 A C 0.440 178.022 177.584 -0.004 0.000 1.199 176 A CA -0.302 51.762 52.037 0.044 0.000 0.851 176 A CB 0.211 19.244 19.000 0.055 0.000 1.118 176 A HN 0.931 nan 8.150 nan 0.000 0.525 177 R N 1.419 121.916 120.500 -0.004 0.000 2.123 177 R HA 0.234 4.574 4.340 0.000 0.000 0.209 177 R C -0.681 175.373 176.300 -0.410 0.000 1.078 177 R CA 1.006 56.973 56.100 -0.223 0.000 1.028 177 R CB 0.029 30.204 30.300 -0.209 0.000 0.939 177 R HN 0.686 nan 8.270 nan 0.000 0.463 178 F N -0.454 119.545 119.950 0.081 0.000 2.629 178 F HA 0.478 5.005 4.527 0.000 0.000 0.316 178 F C -0.320 175.521 175.800 0.068 0.000 1.081 178 F CA -0.894 57.116 58.000 0.018 0.000 0.954 178 F CB 1.485 40.412 39.000 -0.121 0.000 1.337 178 F HN -0.323 nan 8.300 nan 0.000 0.474 179 L N 1.307 122.682 121.223 0.253 0.000 2.341 179 L HA 0.442 4.782 4.340 0.000 0.000 0.278 179 L C -0.564 176.373 176.870 0.111 0.000 1.005 179 L CA -0.663 54.291 54.840 0.190 0.000 0.818 179 L CB 2.023 44.169 42.059 0.144 0.000 1.259 179 L HN 0.647 nan 8.230 nan 0.000 0.418 180 E N 2.798 123.089 120.200 0.151 0.000 2.167 180 E HA 0.406 4.756 4.350 0.000 0.000 0.284 180 E C -1.494 175.157 176.600 0.085 0.000 1.016 180 E CA -0.530 55.915 56.400 0.075 0.000 0.817 180 E CB 1.421 31.286 29.700 0.275 0.000 1.080 180 E HN 0.288 nan 8.360 nan 0.000 0.397 181 V N 4.835 124.778 119.914 0.050 0.000 2.448 181 V HA 0.216 4.336 4.120 0.000 0.000 0.295 181 V C -0.168 175.947 176.094 0.034 0.000 1.025 181 V CA -0.761 61.574 62.300 0.058 0.000 0.859 181 V CB 1.558 33.443 31.823 0.103 0.000 0.988 181 V HN 0.755 nan 8.190 nan 0.000 0.431 182 E N 4.488 124.699 120.200 0.019 0.000 2.200 182 E HA 0.501 4.851 4.350 0.000 0.000 0.283 182 E C -0.801 175.788 176.600 -0.018 0.000 1.015 182 E CA -0.468 55.936 56.400 0.006 0.000 0.819 182 E CB 0.931 30.637 29.700 0.009 0.000 1.081 182 E HN 0.571 nan 8.360 nan 0.000 0.397 183 L N 3.822 125.036 121.223 -0.015 0.000 2.488 183 L HA 0.240 4.580 4.340 0.000 0.000 0.249 183 L C 1.398 178.250 176.870 -0.030 0.000 1.151 183 L CA -0.842 53.980 54.840 -0.031 0.000 0.806 183 L CB 0.230 42.287 42.059 -0.004 0.000 1.261 183 L HN 0.503 nan 8.230 nan 0.000 0.484 184 K N 0.841 121.220 120.400 -0.035 0.000 2.103 184 K HA -0.174 4.146 4.320 0.000 0.000 0.207 184 K C 1.401 177.991 176.600 -0.016 0.000 1.048 184 K CA 1.383 57.654 56.287 -0.027 0.000 0.930 184 K CB -0.346 32.138 32.500 -0.026 0.000 0.716 184 K HN 0.720 nan 8.250 nan 0.000 0.444 185 D N -1.543 118.850 120.400 -0.012 0.000 2.363 185 D HA -0.003 4.637 4.640 0.000 0.000 0.226 185 D C 1.129 177.423 176.300 -0.009 0.000 1.020 185 D CA 1.011 55.005 54.000 -0.009 0.000 0.892 185 D CB 0.021 40.816 40.800 -0.008 0.000 0.900 185 D HN 0.270 nan 8.370 nan 0.000 0.531 186 G N 0.106 108.900 108.800 -0.009 0.000 2.213 186 G HA2 -0.289 3.671 3.960 0.000 0.000 0.236 186 G HA3 -0.289 3.671 3.960 0.000 0.000 0.236 186 G C 0.487 175.385 174.900 -0.004 0.000 0.991 186 G CA 0.468 45.564 45.100 -0.006 0.000 0.629 186 G HN 0.802 nan 8.290 nan 0.000 0.517 187 S N -0.103 115.592 115.700 -0.008 0.000 2.661 187 S HA 0.793 5.263 4.470 0.000 0.000 0.265 187 S C 0.234 174.828 174.600 -0.009 0.000 1.225 187 S CA 0.794 58.987 58.200 -0.012 0.000 0.986 187 S CB 1.846 65.033 63.200 -0.022 0.000 1.008 187 S HN 1.781 nan 8.310 nan 0.000 0.565 188 T N -1.603 112.940 114.554 -0.018 0.000 2.906 188 T HA 0.777 5.127 4.350 0.000 0.000 0.295 188 T C -1.055 173.607 174.700 -0.063 0.000 1.075 188 T CA -1.112 60.977 62.100 -0.018 0.000 1.005 188 T CB 1.454 70.326 68.868 0.007 0.000 1.136 188 T HN 0.645 nan 8.240 nan 0.000 0.498 189 R N 0.750 121.211 120.500 -0.066 0.000 2.837 189 R HA 0.554 4.894 4.340 0.000 0.000 0.271 189 R C -1.012 175.171 176.300 -0.195 0.000 0.993 189 R CA -0.964 55.054 56.100 -0.137 0.000 0.931 189 R CB 1.840 32.096 30.300 -0.073 0.000 1.206 189 R HN 0.704 nan 8.270 nan 0.000 0.474 190 L N 2.687 123.701 121.223 -0.348 0.000 2.275 190 L HA 0.417 4.757 4.340 0.000 0.000 0.288 190 L C -0.370 176.382 176.870 -0.197 0.000 1.046 190 L CA -0.814 53.750 54.840 -0.459 0.000 0.805 190 L CB 0.898 42.359 42.059 -0.997 0.000 1.193 190 L HN 0.126 nan 8.230 nan 0.000 0.426 191 L N 5.204 126.434 121.223 0.011 0.000 2.296 191 L HA 0.474 4.814 4.340 0.000 0.000 0.286 191 L C -2.206 174.836 176.870 0.286 0.000 1.023 191 L CA -1.841 53.071 54.840 0.120 0.000 0.812 191 L CB 1.731 43.858 42.059 0.113 0.000 1.223 191 L HN 0.228 nan 8.230 nan 0.000 0.421 192 P HA 0.053 nan 4.420 nan 0.000 0.264 192 P C 0.751 178.048 177.300 -0.006 0.000 1.193 192 P CA -0.091 63.055 63.100 0.078 0.000 0.763 192 P CB 0.614 32.332 31.700 0.031 0.000 0.810 193 M N 3.810 123.351 119.600 -0.097 0.000 2.149 193 M HA -0.203 4.277 4.480 0.000 0.000 0.261 193 M C 1.414 177.695 176.300 -0.031 0.000 1.064 193 M CA 1.828 57.104 55.300 -0.040 0.000 1.102 193 M CB -0.761 31.799 32.600 -0.066 0.000 1.369 193 M HN 0.295 nan 8.290 nan 0.000 0.408 194 Q N -1.363 118.400 119.800 -0.061 0.000 2.291 194 Q HA 0.020 4.360 4.340 0.000 0.000 0.211 194 Q C 0.369 176.359 176.000 -0.016 0.000 0.925 194 Q CA 0.381 56.163 55.803 -0.035 0.000 0.949 194 Q CB -0.268 28.441 28.738 -0.048 0.000 1.015 194 Q HN 0.442 nan 8.270 nan 0.000 0.477 195 M N 0.685 120.282 119.600 -0.005 0.000 2.340 195 M HA 0.208 4.688 4.480 0.000 0.000 0.345 195 M C -0.025 176.287 176.300 0.020 0.000 1.008 195 M CA -0.278 55.025 55.300 0.004 0.000 0.987 195 M CB 1.193 33.793 32.600 -0.001 0.000 1.598 195 M HN 0.122 nan 8.290 nan 0.000 0.569 196 V N -1.002 118.932 119.914 0.034 0.000 3.001 196 V HA 0.847 4.967 4.120 0.000 0.000 0.314 196 V C -0.891 175.242 176.094 0.065 0.000 1.099 196 V CA -0.930 61.404 62.300 0.055 0.000 0.989 196 V CB 2.823 34.689 31.823 0.071 0.000 1.040 196 V HN 0.178 nan 8.190 nan 0.000 0.434 197 K N 2.537 122.993 120.400 0.093 0.000 2.483 197 K HA 0.660 4.980 4.320 0.000 0.000 0.256 197 K C -1.226 175.431 176.600 0.095 0.000 0.961 197 K CA -0.493 55.852 56.287 0.095 0.000 0.873 197 K CB 1.455 34.030 32.500 0.125 0.000 1.107 197 K HN 0.768 nan 8.250 nan 0.000 0.432 198 V N 5.533 125.489 119.914 0.069 0.000 2.455 198 V HA 0.277 4.397 4.120 0.000 0.000 0.273 198 V C 0.162 176.288 176.094 0.054 0.000 1.045 198 V CA -0.247 62.091 62.300 0.063 0.000 0.976 198 V CB 0.868 32.722 31.823 0.052 0.000 0.993 198 V HN 0.768 nan 8.190 nan 0.000 0.475 199 Q N 2.430 122.263 119.800 0.054 0.000 2.814 199 Q HA 0.456 4.796 4.340 0.000 0.000 0.283 199 Q C 1.003 177.023 176.000 0.033 0.000 1.071 199 Q CA -0.801 55.026 55.803 0.040 0.000 0.849 199 Q CB 1.641 30.402 28.738 0.038 0.000 1.437 199 Q HN 0.603 nan 8.270 nan 0.000 0.492 200 S N 1.467 117.181 115.700 0.024 0.000 2.348 200 S HA -0.143 4.328 4.470 0.000 0.000 0.221 200 S C 1.224 175.837 174.600 0.022 0.000 1.033 200 S CA 1.932 60.144 58.200 0.021 0.000 1.010 200 S CB -0.273 62.936 63.200 0.015 0.000 0.891 200 S HN 0.683 nan 8.310 nan 0.000 0.442 201 N N 1.292 120.005 118.700 0.022 0.000 2.236 201 N HA 0.070 4.810 4.740 0.000 0.000 0.196 201 N C 0.387 175.913 175.510 0.028 0.000 1.114 201 N CA -0.065 52.998 53.050 0.021 0.000 0.859 201 N CB 0.105 38.601 38.487 0.016 0.000 0.982 201 N HN 0.407 nan 8.380 nan 0.000 0.493 202 R N -1.393 119.129 120.500 0.038 0.000 2.979 202 R HA 0.252 4.592 4.340 0.000 0.000 0.286 202 R C -2.453 173.887 176.300 0.068 0.000 0.972 202 R CA -0.545 55.583 56.100 0.048 0.000 0.828 202 R CB 0.028 30.359 30.300 0.051 0.000 1.368 202 R HN -0.185 nan 8.270 nan 0.000 0.511 203 V N 1.737 121.697 119.914 0.076 0.000 2.417 203 V HA 0.396 4.516 4.120 0.000 0.000 0.291 203 V C -0.679 175.494 176.094 0.132 0.000 1.024 203 V CA -0.646 61.712 62.300 0.096 0.000 0.861 203 V CB 1.066 32.937 31.823 0.080 0.000 0.985 203 V HN 0.757 nan 8.190 nan 0.000 0.436 204 H N 3.678 122.783 119.070 0.058 0.000 2.459 204 H HA 0.678 5.234 4.556 0.000 0.000 0.332 204 H C -0.962 174.423 175.328 0.095 0.000 1.094 204 H CA -0.418 55.672 56.048 0.069 0.000 1.224 204 H CB 1.778 31.570 29.762 0.049 0.000 1.449 204 H HN 0.385 nan 8.280 nan 0.000 0.484 205 V N 6.757 126.405 119.914 -0.443 0.000 2.326 205 V HA 0.082 4.202 4.120 0.000 0.000 0.281 205 V C 1.150 177.052 176.094 -0.320 0.000 1.015 205 V CA -0.678 61.502 62.300 -0.201 0.000 0.823 205 V CB 1.043 32.917 31.823 0.084 0.000 1.009 205 V HN 0.923 nan 8.190 nan 0.000 0.436 206 N N 4.106 122.713 118.700 -0.154 0.000 2.331 206 N HA -0.100 4.640 4.740 0.000 0.000 0.180 206 N C 1.735 177.231 175.510 -0.023 0.000 1.019 206 N CA 1.350 54.385 53.050 -0.025 0.000 0.881 206 N CB 0.433 38.975 38.487 0.092 0.000 0.972 206 N HN 0.740 nan 8.380 nan 0.000 0.435 207 A N 0.283 123.075 122.820 -0.047 0.000 2.119 207 A HA 0.114 4.434 4.320 0.000 0.000 0.217 207 A C 0.413 177.946 177.584 -0.084 0.000 1.153 207 A CA 0.618 52.618 52.037 -0.063 0.000 0.692 207 A CB 0.112 19.069 19.000 -0.072 0.000 0.799 207 A HN 0.213 nan 8.150 nan 0.000 0.458 208 L N -0.557 120.613 121.223 -0.087 0.000 2.388 208 L HA 0.429 4.769 4.340 0.000 0.000 0.264 208 L C 0.230 177.154 176.870 0.090 0.000 0.998 208 L CA -0.351 54.441 54.840 -0.080 0.000 0.817 208 L CB 2.026 43.875 42.059 -0.351 0.000 1.338 208 L HN 0.164 nan 8.230 nan 0.000 0.414 209 S N -0.652 115.121 115.700 0.120 0.000 2.578 209 S HA 0.367 4.837 4.470 0.000 0.000 0.283 209 S C 1.226 176.007 174.600 0.302 0.000 1.195 209 S CA 0.024 58.325 58.200 0.169 0.000 1.050 209 S CB 1.324 64.587 63.200 0.105 0.000 1.012 209 S HN 0.733 nan 8.310 nan 0.000 0.511 210 S N 1.416 117.262 115.700 0.242 0.000 2.390 210 S HA -0.345 4.125 4.470 0.000 0.000 0.234 210 S C 1.502 176.250 174.600 0.248 0.000 1.063 210 S CA 1.852 60.159 58.200 0.179 0.000 1.108 210 S CB -1.350 61.854 63.200 0.006 0.000 0.975 210 S HN 0.943 nan 8.310 nan 0.000 0.442 211 D N 1.520 122.018 120.400 0.163 0.000 2.354 211 D HA -0.131 4.509 4.640 0.000 0.000 0.216 211 D C 1.780 178.183 176.300 0.172 0.000 0.970 211 D CA 0.966 55.047 54.000 0.135 0.000 0.905 211 D CB -0.310 40.544 40.800 0.090 0.000 0.903 211 D HN 0.520 nan 8.370 nan 0.000 0.508 212 L N -1.080 120.279 121.223 0.227 0.000 2.585 212 L HA 0.116 4.456 4.340 0.000 0.000 0.226 212 L C 1.795 178.806 176.870 0.234 0.000 1.113 212 L CA -0.266 54.700 54.840 0.209 0.000 0.876 212 L CB -0.177 41.958 42.059 0.127 0.000 1.072 212 L HN -0.161 nan 8.230 nan 0.000 0.468 213 F N 0.942 120.943 119.950 0.085 0.000 2.134 213 F HA -0.215 4.312 4.527 0.000 0.000 0.299 213 F C 2.650 178.435 175.800 -0.025 0.000 1.097 213 F CA 1.424 59.449 58.000 0.041 0.000 1.264 213 F CB -0.633 38.373 39.000 0.011 0.000 1.001 213 F HN 0.057 nan 8.300 nan 0.000 0.479 214 A N 0.089 123.010 122.820 0.168 0.000 1.978 214 A HA -0.121 4.199 4.320 0.000 0.000 0.220 214 A C 2.512 180.069 177.584 -0.046 0.000 1.170 214 A CA 1.765 53.831 52.037 0.048 0.000 0.636 214 A CB -1.595 17.432 19.000 0.046 0.000 0.810 214 A HN 0.410 nan 8.150 nan 0.000 0.448 215 G N -0.552 108.226 108.800 -0.037 0.000 2.598 215 G HA2 0.129 4.089 3.960 0.000 0.000 0.215 215 G HA3 0.129 4.089 3.960 0.000 0.000 0.215 215 G C 0.663 175.155 174.900 -0.681 0.000 1.131 215 G CA 0.022 45.028 45.100 -0.156 0.000 0.785 215 G HN 0.500 nan 8.290 nan 0.000 0.539 216 I N 2.163 122.287 120.570 -0.744 0.000 2.742 216 I HA 0.048 4.218 4.170 0.000 0.000 0.287 216 I C -1.847 173.904 176.117 -0.610 0.000 1.186 216 I CA -1.495 59.227 61.300 -0.964 0.000 1.417 216 I CB 0.682 38.411 38.000 -0.452 0.000 1.377 216 I HN -0.050 nan 8.210 nan 0.000 0.556 217 P HA -0.047 nan 4.420 nan 0.000 0.266 217 P C -0.223 176.885 177.300 -0.320 0.000 1.186 217 P CA 0.162 63.028 63.100 -0.390 0.000 0.767 217 P CB 0.361 31.836 31.700 -0.375 0.000 0.820 218 T N 0.023 114.423 114.554 -0.258 0.000 2.944 218 T HA 0.704 5.054 4.350 0.000 0.000 0.284 218 T C 0.293 174.863 174.700 -0.217 0.000 1.010 218 T CA -0.978 60.988 62.100 -0.223 0.000 1.025 218 T CB 0.651 69.421 68.868 -0.163 0.000 1.079 218 T HN 0.336 nan 8.240 nan 0.000 0.516 219 I N -0.745 119.703 120.570 -0.204 0.000 2.498 219 I HA 0.502 4.672 4.170 0.000 0.000 0.301 219 I C 0.961 177.013 176.117 -0.108 0.000 0.984 219 I CA -1.228 59.967 61.300 -0.175 0.000 1.204 219 I CB 1.590 39.466 38.000 -0.206 0.000 1.362 219 I HN 0.617 nan 8.210 nan 0.000 0.471 220 K N 2.365 122.715 120.400 -0.084 0.000 1.973 220 K HA -0.053 4.267 4.320 0.000 0.000 0.212 220 K C 1.027 177.610 176.600 -0.029 0.000 1.047 220 K CA 1.379 57.634 56.287 -0.054 0.000 0.937 220 K CB -0.201 32.272 32.500 -0.045 0.000 0.721 220 K HN 0.708 nan 8.250 nan 0.000 0.440 221 S N 1.157 116.851 115.700 -0.010 0.000 2.499 221 S HA 0.163 4.633 4.470 0.000 0.000 0.279 221 S C -1.965 172.669 174.600 0.057 0.000 1.219 221 S CA -1.793 56.419 58.200 0.019 0.000 1.062 221 S CB 1.062 64.277 63.200 0.026 0.000 0.978 221 S HN 0.019 nan 8.310 nan 0.000 0.489 222 P HA 0.074 nan 4.420 nan 0.000 0.245 222 P C 0.715 178.149 177.300 0.222 0.000 1.212 222 P CA 0.489 63.666 63.100 0.129 0.000 0.774 222 P CB -0.182 31.564 31.700 0.076 0.000 0.999 223 T N -3.539 111.102 114.554 0.144 0.000 3.010 223 T HA 0.181 4.531 4.350 0.000 0.000 0.257 223 T C 0.499 175.229 174.700 0.049 0.000 1.020 223 T CA -0.267 61.849 62.100 0.028 0.000 0.938 223 T CB 0.023 68.867 68.868 -0.039 0.000 1.049 223 T HN 0.324 nan 8.240 nan 0.000 0.522 224 E N -0.311 120.037 120.200 0.248 0.000 2.449 224 E HA 0.734 5.084 4.350 0.000 0.000 0.278 224 E C -1.936 174.833 176.600 0.281 0.000 0.992 224 E CA -1.297 55.266 56.400 0.273 0.000 0.807 224 E CB 2.271 32.035 29.700 0.107 0.000 1.350 224 E HN -0.008 nan 8.360 nan 0.000 0.462 225 V N 1.124 121.156 119.914 0.196 0.000 2.733 225 V HA 0.508 4.628 4.120 0.000 0.000 0.306 225 V C -0.656 175.445 176.094 0.013 0.000 1.084 225 V CA 0.129 62.427 62.300 -0.003 0.000 0.905 225 V CB 2.016 33.726 31.823 -0.188 0.000 1.010 225 V HN 0.979 nan 8.190 nan 0.000 0.424 226 T N 3.946 118.482 114.554 -0.031 0.000 2.881 226 T HA 0.468 4.818 4.350 0.000 0.000 0.278 226 T C 1.283 175.979 174.700 -0.007 0.000 0.982 226 T CA -0.489 61.605 62.100 -0.009 0.000 0.989 226 T CB 1.262 70.116 68.868 -0.023 0.000 1.058 226 T HN 0.537 nan 8.240 nan 0.000 0.529 227 L N 0.337 121.569 121.223 0.015 0.000 2.046 227 L HA -0.013 4.327 4.340 0.000 0.000 0.208 227 L C 2.592 179.471 176.870 0.015 0.000 1.077 227 L CA 0.979 55.838 54.840 0.031 0.000 0.747 227 L CB -0.763 41.318 42.059 0.037 0.000 0.896 227 L HN 0.600 nan 8.230 nan 0.000 0.432 228 L N 0.106 121.326 121.223 -0.006 0.000 2.042 228 L HA -0.219 4.121 4.340 0.000 0.000 0.210 228 L C 2.389 179.186 176.870 -0.121 0.000 1.076 228 L CA 1.813 56.632 54.840 -0.034 0.000 0.749 228 L CB -0.424 41.606 42.059 -0.048 0.000 0.893 228 L HN 0.217 nan 8.230 nan 0.000 0.432 229 E N -0.657 119.462 120.200 -0.136 0.000 2.072 229 E HA -0.221 4.130 4.350 0.000 0.000 0.191 229 E C 2.061 178.555 176.600 -0.177 0.000 0.985 229 E CA 1.274 57.553 56.400 -0.202 0.000 0.801 229 E CB -0.177 29.401 29.700 -0.204 0.000 0.750 229 E HN 0.605 nan 8.360 nan 0.000 0.452 230 E N 0.849 120.994 120.200 -0.092 0.000 2.070 230 E HA -0.239 4.111 4.350 0.000 0.000 0.197 230 E C 1.724 178.356 176.600 0.054 0.000 1.004 230 E CA 1.506 57.917 56.400 0.019 0.000 0.805 230 E CB -0.063 29.721 29.700 0.140 0.000 0.744 230 E HN 0.157 nan 8.360 nan 0.000 0.451 231 D N 0.038 120.465 120.400 0.045 0.000 2.117 231 D HA -0.116 4.524 4.640 0.000 0.000 0.197 231 D C 1.723 178.069 176.300 0.076 0.000 0.987 231 D CA 1.109 55.170 54.000 0.101 0.000 0.829 231 D CB 0.151 41.049 40.800 0.164 0.000 0.961 231 D HN 0.009 nan 8.370 nan 0.000 0.460 232 K N -0.283 120.042 120.400 -0.126 0.000 2.097 232 K HA -0.038 4.282 4.320 0.000 0.000 0.205 232 K C 2.121 178.653 176.600 -0.115 0.000 1.050 232 K CA 0.659 56.761 56.287 -0.307 0.000 0.938 232 K CB 0.051 32.173 32.500 -0.630 0.000 0.718 232 K HN 0.238 nan 8.250 nan 0.000 0.442 233 I N 0.573 121.075 120.570 -0.113 0.000 2.233 233 I HA -0.314 3.856 4.170 0.000 0.000 0.243 233 I C 2.376 178.535 176.117 0.070 0.000 1.093 233 I CA 0.893 62.148 61.300 -0.076 0.000 1.380 233 I CB -0.305 37.592 38.000 -0.171 0.000 1.067 233 I HN 0.224 nan 8.210 nan 0.000 0.413 234 C N 0.855 120.221 119.300 0.111 0.000 2.446 234 C HA -0.075 4.385 4.460 0.000 0.000 0.277 234 C C 2.986 178.051 174.990 0.126 0.000 1.275 234 C CA 0.978 60.075 59.018 0.132 0.000 1.727 234 C CB -1.733 26.085 27.740 0.130 0.000 2.010 234 C HN 0.667 nan 8.230 nan 0.000 0.486 235 G N -1.099 107.797 108.800 0.160 0.000 2.440 235 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 235 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 235 G C 1.422 176.434 174.900 0.186 0.000 1.154 235 G CA 1.129 46.344 45.100 0.192 0.000 0.767 235 G HN 0.590 nan 8.290 nan 0.000 0.552 236 Y N 1.172 121.514 120.300 0.069 0.000 2.181 236 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 236 Y C 2.829 178.727 175.900 -0.004 0.000 1.146 236 Y CA 1.645 59.766 58.100 0.036 0.000 1.164 236 Y CB -0.246 38.199 38.460 -0.024 0.000 0.982 236 Y HN 0.039 nan 8.280 nan 0.000 0.515 237 V N 0.355 120.370 119.914 0.169 0.000 2.343 237 V HA -0.300 3.820 4.120 0.000 0.000 0.247 237 V C 2.631 178.698 176.094 -0.045 0.000 1.051 237 V CA 1.752 64.074 62.300 0.036 0.000 1.036 237 V CB -1.540 30.308 31.823 0.041 0.000 0.654 237 V HN 0.559 nan 8.190 nan 0.000 0.451 238 A N 0.654 123.468 122.820 -0.010 0.000 1.898 238 A HA -0.024 4.296 4.320 0.000 0.000 0.216 238 A C 2.432 179.980 177.584 -0.061 0.000 1.181 238 A CA 1.627 53.647 52.037 -0.029 0.000 0.620 238 A CB -1.234 17.764 19.000 -0.002 0.000 0.819 238 A HN 0.521 nan 8.150 nan 0.000 0.442 239 G N -0.377 108.394 108.800 -0.048 0.000 2.485 239 G HA2 -0.053 3.907 3.960 0.000 0.000 0.221 239 G HA3 -0.053 3.907 3.960 0.000 0.000 0.221 239 G C 1.426 176.281 174.900 -0.075 0.000 1.115 239 G CA 1.261 46.345 45.100 -0.028 0.000 0.751 239 G HN 0.724 nan 8.290 nan 0.000 0.567 240 G N 0.820 109.538 108.800 -0.137 0.000 2.448 240 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 240 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 240 G C 1.741 176.581 174.900 -0.099 0.000 1.127 240 G CA 0.633 45.657 45.100 -0.127 0.000 0.766 240 G HN 0.455 nan 8.290 nan 0.000 0.552 241 L N -0.520 120.638 121.223 -0.110 0.000 2.042 241 L HA -0.110 4.230 4.340 0.000 0.000 0.210 241 L C 2.857 179.645 176.870 -0.137 0.000 1.076 241 L CA 1.659 56.439 54.840 -0.100 0.000 0.749 241 L CB -0.266 41.739 42.059 -0.090 0.000 0.893 241 L HN 0.333 nan 8.230 nan 0.000 0.432 242 M N -1.622 117.828 119.600 -0.249 0.000 2.257 242 M HA -0.128 4.352 4.480 0.000 0.000 0.260 242 M C 2.071 178.187 176.300 -0.307 0.000 1.102 242 M CA 1.424 56.508 55.300 -0.361 0.000 1.169 242 M CB 0.030 32.239 32.600 -0.652 0.000 1.323 242 M HN 0.039 nan 8.290 nan 0.000 0.447 243 Y N 0.067 120.330 120.300 -0.060 0.000 2.616 243 Y HA 0.158 4.708 4.550 0.000 0.000 0.296 243 Y C 2.046 177.911 175.900 -0.059 0.000 1.154 243 Y CA 0.768 58.831 58.100 -0.062 0.000 1.325 243 Y CB -0.807 37.602 38.460 -0.085 0.000 1.007 243 Y HN 0.364 nan 8.280 nan 0.000 0.542 244 A N -0.987 121.860 122.820 0.045 0.000 2.431 244 A HA 0.541 4.861 4.320 0.000 0.000 0.239 244 A C 2.176 179.771 177.584 0.019 0.000 1.230 244 A CA 0.508 52.561 52.037 0.027 0.000 0.928 244 A CB -0.501 18.497 19.000 -0.003 0.000 1.006 244 A HN 0.226 nan 8.150 nan 0.000 0.520 245 A N 1.598 124.421 122.820 0.005 0.000 1.958 245 A HA -0.098 4.223 4.320 0.000 0.000 0.221 245 A C 0.108 177.702 177.584 0.018 0.000 1.178 245 A CA 2.153 54.191 52.037 0.002 0.000 0.642 245 A CB -1.519 17.471 19.000 -0.017 0.000 0.816 245 A HN 0.433 nan 8.150 nan 0.000 0.453 246 P HA -0.116 nan 4.420 nan 0.000 0.218 246 P C 0.843 178.161 177.300 0.030 0.000 1.149 246 P CA 1.340 64.457 63.100 0.028 0.000 0.817 246 P CB -0.006 31.714 31.700 0.034 0.000 0.785 247 K N -1.184 119.237 120.400 0.035 0.000 2.374 247 K HA 0.086 4.406 4.320 0.000 0.000 0.196 247 K C 0.864 177.491 176.600 0.045 0.000 1.023 247 K CA -0.214 56.097 56.287 0.040 0.000 1.103 247 K CB 0.201 32.728 32.500 0.046 0.000 0.848 247 K HN 0.006 nan 8.250 nan 0.000 0.528 248 R N 2.408 122.932 120.500 0.040 0.000 2.248 248 R HA 0.043 4.383 4.340 0.000 0.000 0.328 248 R C -0.382 175.946 176.300 0.047 0.000 1.067 248 R CA -0.324 55.806 56.100 0.049 0.000 0.924 248 R CB 0.434 30.758 30.300 0.041 0.000 1.013 248 R HN -0.224 nan 8.270 nan 0.000 0.454 249 K N 2.301 122.736 120.400 0.058 0.000 2.355 249 K HA 0.023 4.343 4.320 0.000 0.000 0.270 249 K C 0.310 176.934 176.600 0.039 0.000 1.003 249 K CA 0.137 56.452 56.287 0.046 0.000 0.957 249 K CB 0.908 33.438 32.500 0.050 0.000 0.939 249 K HN 0.861 nan 8.250 nan 0.000 0.482 250 S N -0.082 115.633 115.700 0.026 0.000 2.598 250 S HA 0.014 4.484 4.470 0.000 0.000 0.256 250 S C 1.492 176.100 174.600 0.012 0.000 1.350 250 S CA -0.684 57.526 58.200 0.018 0.000 0.984 250 S CB 0.470 63.678 63.200 0.012 0.000 0.930 250 S HN 0.272 nan 8.310 nan 0.000 0.577 251 V N 1.167 121.084 119.914 0.006 0.000 2.809 251 V HA -0.095 4.025 4.120 0.000 0.000 0.256 251 V C 2.292 178.380 176.094 -0.010 0.000 1.080 251 V CA 1.252 63.549 62.300 -0.005 0.000 1.102 251 V CB -0.973 30.847 31.823 -0.005 0.000 0.705 251 V HN 0.760 nan 8.190 nan 0.000 0.475 252 V N 0.635 120.547 119.914 -0.003 0.000 2.255 252 V HA -0.187 3.933 4.120 0.000 0.000 0.243 252 V C 2.753 178.844 176.094 -0.004 0.000 1.038 252 V CA 1.951 64.249 62.300 -0.004 0.000 1.008 252 V CB -1.235 30.588 31.823 0.000 0.000 0.645 252 V HN 0.526 nan 8.190 nan 0.000 0.449 253 A N 0.036 122.857 122.820 0.001 0.000 2.024 253 A HA -0.117 4.203 4.320 0.000 0.000 0.220 253 A C 2.366 179.948 177.584 -0.004 0.000 1.164 253 A CA 2.126 54.165 52.037 0.003 0.000 0.643 253 A CB -0.703 18.304 19.000 0.011 0.000 0.806 253 A HN 0.592 nan 8.150 nan 0.000 0.451 254 A N -0.465 122.347 122.820 -0.013 0.000 1.873 254 A HA -0.042 4.278 4.320 0.000 0.000 0.215 254 A C 2.078 179.635 177.584 -0.044 0.000 1.186 254 A CA 1.531 53.544 52.037 -0.039 0.000 0.616 254 A CB -0.490 18.470 19.000 -0.068 0.000 0.823 254 A HN 0.499 nan 8.150 nan 0.000 0.442 255 M N -0.530 119.050 119.600 -0.033 0.000 2.700 255 M HA 0.043 4.523 4.480 0.000 0.000 0.249 255 M C -0.372 175.917 176.300 -0.019 0.000 1.082 255 M CA 0.202 55.485 55.300 -0.028 0.000 1.077 255 M CB -0.405 32.183 32.600 -0.021 0.000 1.477 255 M HN 0.214 nan 8.290 nan 0.000 0.529 256 L N 0.000 121.214 121.223 -0.015 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 256 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502