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 1a01_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 H N 2.872 121.914 119.070 -0.045 0.000 2.761 2 H HA 0.606 5.168 4.556 0.010 0.000 0.284 2 H C -1.846 173.454 175.328 -0.047 0.000 1.105 2 H CA -0.196 55.827 56.048 -0.042 0.000 1.352 2 H CB 0.643 30.385 29.762 -0.032 0.000 1.423 2 H HN 0.566 nan 8.280 nan 0.000 0.464 3 L N 4.518 125.535 121.223 -0.345 0.000 2.386 3 L HA 0.171 4.517 4.340 0.010 0.000 0.271 3 L C 0.741 177.396 176.870 -0.359 0.000 0.993 3 L CA -0.861 53.799 54.840 -0.301 0.000 0.819 3 L CB 2.340 44.285 42.059 -0.189 0.000 1.294 3 L HN 0.633 nan 8.230 nan 0.000 0.414 4 T N -0.800 113.584 114.554 -0.282 0.000 2.860 4 T HA 0.190 4.545 4.350 0.010 0.000 0.299 4 T C -1.838 172.777 174.700 -0.142 0.000 1.045 4 T CA -1.250 60.728 62.100 -0.203 0.000 1.071 4 T CB 1.035 69.825 68.868 -0.131 0.000 0.985 4 T HN 0.354 nan 8.240 nan 0.000 0.537 5 P HA -0.122 nan 4.420 nan 0.000 0.216 5 P C 1.518 178.775 177.300 -0.071 0.000 1.150 5 P CA 1.077 64.130 63.100 -0.079 0.000 0.843 5 P CB 0.054 31.720 31.700 -0.057 0.000 0.787 6 E N 0.279 120.438 120.200 -0.067 0.000 2.072 6 E HA -0.181 4.175 4.350 0.010 0.000 0.191 6 E C 1.911 178.471 176.600 -0.067 0.000 0.985 6 E CA 1.179 57.545 56.400 -0.056 0.000 0.801 6 E CB -0.746 28.925 29.700 -0.048 0.000 0.750 6 E HN 0.485 nan 8.360 nan 0.000 0.452 7 E N 1.134 121.282 120.200 -0.087 0.000 2.072 7 E HA -0.110 4.245 4.350 0.010 0.000 0.191 7 E C 2.154 178.680 176.600 -0.122 0.000 0.985 7 E CA 0.719 57.057 56.400 -0.104 0.000 0.801 7 E CB -0.044 29.584 29.700 -0.120 0.000 0.750 7 E HN 0.141 nan 8.360 nan 0.000 0.452 8 K N 0.646 120.973 120.400 -0.121 0.000 2.057 8 K HA -0.123 4.203 4.320 0.010 0.000 0.207 8 K C 2.434 178.980 176.600 -0.091 0.000 1.049 8 K CA 1.617 57.830 56.287 -0.122 0.000 0.931 8 K CB -0.009 32.424 32.500 -0.111 0.000 0.714 8 K HN 0.074 nan 8.250 nan 0.000 0.440 9 S N 0.622 116.282 115.700 -0.065 0.000 2.402 9 S HA -0.091 4.385 4.470 0.010 0.000 0.229 9 S C 2.192 176.781 174.600 -0.019 0.000 1.021 9 S CA 0.901 59.080 58.200 -0.036 0.000 0.974 9 S CB -0.222 62.962 63.200 -0.026 0.000 0.800 9 S HN 0.324 nan 8.310 nan 0.000 0.484 10 A N 1.608 124.411 122.820 -0.028 0.000 1.933 10 A HA 0.056 4.382 4.320 0.010 0.000 0.218 10 A C 2.384 180.004 177.584 0.060 0.000 1.175 10 A CA 1.554 53.597 52.037 0.010 0.000 0.628 10 A CB -1.026 17.969 19.000 -0.008 0.000 0.814 10 A HN 0.398 nan 8.150 nan 0.000 0.444 11 V N -0.723 119.156 119.914 -0.058 0.000 2.270 11 V HA -0.208 3.918 4.120 0.010 0.000 0.245 11 V C 2.774 178.905 176.094 0.062 0.000 1.043 11 V CA 2.510 64.700 62.300 -0.183 0.000 1.014 11 V CB -1.121 30.429 31.823 -0.456 0.000 0.645 11 V HN 0.582 nan 8.190 nan 0.000 0.447 12 T N 0.235 114.799 114.554 0.016 0.000 2.708 12 T HA -0.179 4.177 4.350 0.010 0.000 0.266 12 T C 2.020 176.806 174.700 0.143 0.000 1.037 12 T CA 1.718 63.865 62.100 0.078 0.000 1.146 12 T CB -0.446 68.427 68.868 0.008 0.000 0.865 12 T HN 0.558 nan 8.240 nan 0.000 0.435 13 A N 1.157 124.035 122.820 0.097 0.000 1.908 13 A HA -0.002 4.324 4.320 0.010 0.000 0.218 13 A C 2.314 179.953 177.584 0.092 0.000 1.181 13 A CA 1.152 53.237 52.037 0.080 0.000 0.627 13 A CB -0.834 18.192 19.000 0.044 0.000 0.818 13 A HN 0.461 nan 8.150 nan 0.000 0.445 14 L N -1.543 119.763 121.223 0.138 0.000 2.056 14 L HA -0.138 4.208 4.340 0.010 0.000 0.207 14 L C 2.459 179.398 176.870 0.116 0.000 1.078 14 L CA 1.472 56.328 54.840 0.027 0.000 0.749 14 L CB -0.467 41.652 42.059 0.100 0.000 0.901 14 L HN 0.782 nan 8.230 nan 0.000 0.433 15 W N 0.818 122.195 121.300 0.128 0.000 2.392 15 W HA -0.149 4.516 4.660 0.009 0.000 0.279 15 W C 1.887 178.471 176.519 0.107 0.000 1.225 15 W CA 1.235 58.678 57.345 0.163 0.000 1.233 15 W CB -0.185 29.407 29.460 0.220 0.000 1.122 15 W HN 0.270 nan 8.180 nan 0.000 0.561 16 G N 0.745 109.652 108.800 0.179 0.000 2.462 16 G HA2 -0.288 3.678 3.960 0.010 0.000 0.220 16 G HA3 -0.288 3.678 3.960 0.010 0.000 0.220 16 G C 1.409 176.322 174.900 0.022 0.000 1.121 16 G CA 0.820 45.972 45.100 0.086 0.000 0.758 16 G HN 0.310 nan 8.290 nan 0.000 0.559 17 K N -0.269 120.142 120.400 0.019 0.000 2.374 17 K HA 0.267 4.593 4.320 0.010 0.000 0.196 17 K C 0.015 176.672 176.600 0.095 0.000 1.023 17 K CA -0.278 56.056 56.287 0.078 0.000 1.103 17 K CB 1.138 33.729 32.500 0.150 0.000 0.848 17 K HN 0.106 nan 8.250 nan 0.000 0.528 18 V N 3.255 123.113 119.914 -0.094 0.000 2.488 18 V HA 0.015 4.141 4.120 0.010 0.000 0.277 18 V C 0.049 175.956 176.094 -0.312 0.000 1.046 18 V CA -0.828 61.317 62.300 -0.257 0.000 0.986 18 V CB 0.806 32.183 31.823 -0.743 0.000 0.989 18 V HN 0.268 nan 8.190 nan 0.000 0.475 19 N N 5.103 123.645 118.700 -0.262 0.000 2.415 19 N HA 0.102 4.848 4.740 0.010 0.000 0.246 19 N C 0.722 176.096 175.510 -0.227 0.000 1.078 19 N CA 0.023 52.954 53.050 -0.198 0.000 0.942 19 N CB 1.582 39.978 38.487 -0.152 0.000 1.140 19 N HN 0.343 nan 8.380 nan 0.000 0.501 20 V N 3.137 122.939 119.914 -0.188 0.000 2.392 20 V HA -0.235 3.891 4.120 0.010 0.000 0.249 20 V C 1.428 177.479 176.094 -0.073 0.000 1.059 20 V CA 1.735 63.959 62.300 -0.126 0.000 1.051 20 V CB -0.414 31.405 31.823 -0.007 0.000 0.658 20 V HN 0.614 nan 8.190 nan 0.000 0.455 21 D N -0.067 120.297 120.400 -0.060 0.000 2.103 21 D HA -0.196 4.450 4.640 0.010 0.000 0.190 21 D C 2.197 178.458 176.300 -0.065 0.000 0.997 21 D CA 1.568 55.542 54.000 -0.043 0.000 0.833 21 D CB -0.268 40.510 40.800 -0.035 0.000 0.961 21 D HN 0.521 nan 8.370 nan 0.000 0.447 22 E N 0.064 120.205 120.200 -0.099 0.000 2.031 22 E HA -0.115 4.241 4.350 0.010 0.000 0.193 22 E C 2.304 178.817 176.600 -0.145 0.000 0.994 22 E CA 0.692 57.020 56.400 -0.121 0.000 0.800 22 E CB 0.084 29.691 29.700 -0.156 0.000 0.752 22 E HN 0.047 nan 8.360 nan 0.000 0.447 23 V N 0.541 120.337 119.914 -0.196 0.000 2.358 23 V HA -0.168 3.958 4.120 0.010 0.000 0.246 23 V C 2.316 178.347 176.094 -0.106 0.000 1.047 23 V CA 1.834 64.018 62.300 -0.194 0.000 1.035 23 V CB -0.863 30.798 31.823 -0.271 0.000 0.658 23 V HN 0.403 nan 8.190 nan 0.000 0.452 24 G N 0.320 109.076 108.800 -0.073 0.000 2.476 24 G HA2 -0.212 3.754 3.960 0.010 0.000 0.218 24 G HA3 -0.212 3.754 3.960 0.010 0.000 0.218 24 G C 1.644 176.528 174.900 -0.027 0.000 1.164 24 G CA 1.061 46.145 45.100 -0.028 0.000 0.768 24 G HN 0.578 nan 8.290 nan 0.000 0.560 25 G N 0.093 108.873 108.800 -0.033 0.000 2.418 25 G HA2 -0.140 3.826 3.960 0.010 0.000 0.217 25 G HA3 -0.140 3.826 3.960 0.010 0.000 0.217 25 G C 1.668 176.553 174.900 -0.024 0.000 1.158 25 G CA 1.092 46.179 45.100 -0.022 0.000 0.771 25 G HN 0.379 nan 8.290 nan 0.000 0.545 26 E N 0.664 120.840 120.200 -0.040 0.000 2.047 26 E HA -0.060 4.296 4.350 0.010 0.000 0.191 26 E C 2.989 179.572 176.600 -0.029 0.000 0.987 26 E CA 0.981 57.359 56.400 -0.036 0.000 0.799 26 E CB -0.338 29.334 29.700 -0.048 0.000 0.752 26 E HN 0.314 nan 8.360 nan 0.000 0.449 27 A N 1.229 124.029 122.820 -0.034 0.000 1.865 27 A HA -0.190 4.136 4.320 0.010 0.000 0.217 27 A C 2.272 179.860 177.584 0.006 0.000 1.191 27 A CA 1.462 53.486 52.037 -0.020 0.000 0.623 27 A CB -0.790 18.188 19.000 -0.037 0.000 0.826 27 A HN 0.264 nan 8.150 nan 0.000 0.444 28 L N -0.018 121.209 121.223 0.008 0.000 2.046 28 L HA -0.010 4.336 4.340 0.010 0.000 0.208 28 L C 2.438 179.311 176.870 0.005 0.000 1.077 28 L CA 2.198 57.049 54.840 0.019 0.000 0.747 28 L CB -0.896 41.176 42.059 0.021 0.000 0.896 28 L HN 0.333 nan 8.230 nan 0.000 0.432 29 G N -0.933 107.865 108.800 -0.002 0.000 2.421 29 G HA2 -0.254 3.712 3.960 0.010 0.000 0.216 29 G HA3 -0.254 3.712 3.960 0.010 0.000 0.216 29 G C 1.753 176.652 174.900 -0.001 0.000 1.171 29 G CA 0.696 45.793 45.100 -0.005 0.000 0.775 29 G HN 0.357 nan 8.290 nan 0.000 0.543 30 R N -0.585 119.912 120.500 -0.004 0.000 2.120 30 R HA 0.017 4.363 4.340 0.010 0.000 0.234 30 R C 2.492 178.807 176.300 0.024 0.000 1.123 30 R CA 0.970 57.062 56.100 -0.013 0.000 0.975 30 R CB -0.455 29.828 30.300 -0.029 0.000 0.866 30 R HN 0.387 nan 8.270 nan 0.000 0.446 31 L N 0.794 122.064 121.223 0.079 0.000 2.012 31 L HA -0.176 4.170 4.340 0.010 0.000 0.210 31 L C 1.841 178.813 176.870 0.169 0.000 1.073 31 L CA 1.678 56.626 54.840 0.180 0.000 0.748 31 L CB -0.352 41.813 42.059 0.177 0.000 0.891 31 L HN 0.058 nan 8.230 nan 0.000 0.431 32 L N -1.317 119.967 121.223 0.101 0.000 2.201 32 L HA -0.113 4.233 4.340 0.010 0.000 0.212 32 L C 2.333 179.235 176.870 0.053 0.000 1.105 32 L CA 1.166 56.061 54.840 0.091 0.000 0.775 32 L CB -0.878 41.206 42.059 0.041 0.000 0.913 32 L HN 0.131 nan 8.230 nan 0.000 0.440 33 V N -1.909 118.012 119.914 0.011 0.000 2.331 33 V HA -0.127 3.999 4.120 0.010 0.000 0.242 33 V C 2.277 178.317 176.094 -0.091 0.000 1.034 33 V CA 1.054 63.335 62.300 -0.031 0.000 1.027 33 V CB -0.056 31.741 31.823 -0.043 0.000 0.667 33 V HN 0.163 nan 8.190 nan 0.000 0.457 34 V N -1.448 118.366 119.914 -0.166 0.000 2.548 34 V HA -0.099 4.027 4.120 0.010 0.000 0.249 34 V C 0.701 176.432 176.094 -0.604 0.000 1.055 34 V CA 1.287 63.331 62.300 -0.426 0.000 1.065 34 V CB -0.559 30.930 31.823 -0.556 0.000 0.681 34 V HN 0.599 nan 8.190 nan 0.000 0.462 35 Y N 0.188 120.503 120.300 0.025 0.000 2.748 35 Y HA 0.388 4.944 4.550 0.009 0.000 0.359 35 Y C -1.705 174.220 175.900 0.043 0.000 1.030 35 Y CA -3.018 55.102 58.100 0.033 0.000 1.169 35 Y CB 0.543 39.029 38.460 0.044 0.000 1.127 35 Y HN 0.135 nan 8.280 nan 0.000 0.644 36 P HA -0.207 nan 4.420 nan 0.000 0.219 36 P C 1.453 178.803 177.300 0.084 0.000 1.146 36 P CA 1.583 64.731 63.100 0.081 0.000 0.808 36 P CB 0.355 32.076 31.700 0.035 0.000 0.779 37 A N 0.607 123.480 122.820 0.088 0.000 2.024 37 A HA -0.196 4.130 4.320 0.010 0.000 0.220 37 A C 2.260 179.863 177.584 0.033 0.000 1.164 37 A CA 2.514 54.574 52.037 0.037 0.000 0.643 37 A CB -2.015 17.007 19.000 0.036 0.000 0.806 37 A HN 0.400 nan 8.150 nan 0.000 0.451 38 T N -2.235 112.405 114.554 0.144 0.000 2.977 38 T HA -0.189 4.167 4.350 0.010 0.000 0.271 38 T C 1.597 176.464 174.700 0.278 0.000 1.105 38 T CA 1.449 63.705 62.100 0.260 0.000 1.116 38 T CB -0.523 68.551 68.868 0.344 0.000 0.878 38 T HN 0.657 nan 8.240 nan 0.000 0.509 39 Q N 1.033 120.936 119.800 0.171 0.000 2.364 39 Q HA -0.097 4.249 4.340 0.010 0.000 0.209 39 Q C 2.522 178.523 176.000 0.002 0.000 0.977 39 Q CA 1.099 57.007 55.803 0.175 0.000 0.885 39 Q CB -0.335 28.461 28.738 0.097 0.000 0.941 39 Q HN 0.783 nan 8.270 nan 0.000 0.464 40 R N -0.099 120.273 120.500 -0.212 0.000 2.200 40 R HA -0.130 4.216 4.340 0.010 0.000 0.234 40 R C 0.878 176.810 176.300 -0.614 0.000 1.127 40 R CA 1.311 57.151 56.100 -0.434 0.000 0.989 40 R CB -0.305 29.643 30.300 -0.586 0.000 0.869 40 R HN 0.170 nan 8.270 nan 0.000 0.459 41 F N -0.321 119.421 119.950 -0.346 0.000 2.765 41 F HA 0.249 4.781 4.527 0.008 0.000 0.302 41 F C 0.263 175.394 175.800 -1.115 0.000 1.111 41 F CA -0.066 57.490 58.000 -0.741 0.000 1.359 41 F CB 0.351 38.744 39.000 -1.011 0.000 1.097 41 F HN -0.109 nan 8.300 nan 0.000 0.577 42 F N -0.668 119.163 119.950 -0.197 0.000 2.749 42 F HA 0.290 4.823 4.527 0.009 0.000 0.380 42 F C 1.356 177.030 175.800 -0.211 0.000 1.365 42 F CA -0.788 56.923 58.000 -0.480 0.000 1.186 42 F CB -0.230 38.308 39.000 -0.770 0.000 1.080 42 F HN -0.213 nan 8.300 nan 0.000 0.513 43 E N 0.354 120.546 120.200 -0.013 0.000 2.130 43 E HA -0.189 4.167 4.350 0.010 0.000 0.196 43 E C 2.132 178.797 176.600 0.109 0.000 0.998 43 E CA 1.714 58.136 56.400 0.037 0.000 0.806 43 E CB -0.183 29.515 29.700 -0.004 0.000 0.738 43 E HN 0.396 nan 8.360 nan 0.000 0.459 44 S N -0.435 115.358 115.700 0.155 0.000 2.631 44 S HA 0.039 4.515 4.470 0.010 0.000 0.217 44 S C 1.250 176.076 174.600 0.376 0.000 0.958 44 S CA -0.253 58.078 58.200 0.218 0.000 0.920 44 S CB -0.258 63.057 63.200 0.193 0.000 0.776 44 S HN -0.022 nan 8.310 nan 0.000 0.517 45 F N 2.527 122.538 119.950 0.101 0.000 2.743 45 F HA 0.428 4.959 4.527 0.006 0.000 0.297 45 F C 1.834 177.665 175.800 0.051 0.000 1.131 45 F CA -0.225 57.826 58.000 0.085 0.000 1.426 45 F CB -0.256 38.805 39.000 0.101 0.000 1.116 45 F HN 0.536 nan 8.300 nan 0.000 0.583 46 G N -0.122 108.809 108.800 0.220 0.000 2.378 46 G HA2 -0.189 3.777 3.960 0.010 0.000 0.198 46 G HA3 -0.189 3.777 3.960 0.010 0.000 0.198 46 G C -1.162 173.805 174.900 0.112 0.000 1.223 46 G CA -0.577 44.594 45.100 0.120 0.000 1.088 46 G HN 0.048 nan 8.290 nan 0.000 0.530 47 D N 0.929 121.375 120.400 0.077 0.000 2.339 47 D HA 0.527 5.173 4.640 0.010 0.000 0.256 47 D C 1.182 177.520 176.300 0.065 0.000 1.214 47 D CA 0.105 54.139 54.000 0.058 0.000 0.877 47 D CB 0.330 41.153 40.800 0.037 0.000 1.111 47 D HN 0.470 nan 8.370 nan 0.000 0.478 48 L N 2.787 124.048 121.223 0.063 0.000 3.333 48 L HA 0.085 4.430 4.340 0.010 0.000 0.299 48 L C 1.842 178.735 176.870 0.038 0.000 1.256 48 L CA -0.162 54.713 54.840 0.058 0.000 1.037 48 L CB 0.243 42.350 42.059 0.081 0.000 1.423 48 L HN 0.330 nan 8.230 nan 0.000 0.605 49 S N -0.940 114.778 115.700 0.029 0.000 2.402 49 S HA -0.047 4.429 4.470 0.010 0.000 0.229 49 S C 1.057 175.663 174.600 0.011 0.000 1.021 49 S CA 0.991 59.202 58.200 0.019 0.000 0.974 49 S CB -0.440 62.770 63.200 0.016 0.000 0.800 49 S HN 0.498 nan 8.310 nan 0.000 0.484 50 T N -3.204 111.356 114.554 0.009 0.000 2.901 50 T HA 0.596 4.952 4.350 0.010 0.000 0.293 50 T C -2.764 171.936 174.700 -0.001 0.000 1.084 50 T CA -1.885 60.216 62.100 0.001 0.000 1.008 50 T CB 1.610 70.478 68.868 -0.000 0.000 1.170 50 T HN -0.217 nan 8.240 nan 0.000 0.509 51 P HA -0.084 nan 4.420 nan 0.000 0.216 51 P C 1.119 178.413 177.300 -0.010 0.000 1.153 51 P CA 1.048 64.140 63.100 -0.014 0.000 0.858 51 P CB 0.060 31.745 31.700 -0.024 0.000 0.789 52 D N -0.977 119.418 120.400 -0.008 0.000 2.117 52 D HA -0.109 4.537 4.640 0.010 0.000 0.198 52 D C 1.963 178.262 176.300 -0.001 0.000 0.982 52 D CA 1.508 55.505 54.000 -0.006 0.000 0.828 52 D CB -0.326 40.471 40.800 -0.006 0.000 0.967 52 D HN 0.040 nan 8.370 nan 0.000 0.464 53 A N 0.833 123.655 122.820 0.003 0.000 1.858 53 A HA -0.138 4.187 4.320 0.010 0.000 0.216 53 A C 2.587 180.180 177.584 0.015 0.000 1.190 53 A CA 1.284 53.327 52.037 0.010 0.000 0.617 53 A CB -0.875 18.134 19.000 0.015 0.000 0.827 53 A HN 0.120 nan 8.150 nan 0.000 0.443 54 V N 0.187 120.110 119.914 0.016 0.000 2.255 54 V HA -0.316 3.810 4.120 0.010 0.000 0.247 54 V C 2.721 178.821 176.094 0.011 0.000 1.051 54 V CA 2.185 64.498 62.300 0.021 0.000 1.018 54 V CB -0.716 31.118 31.823 0.018 0.000 0.641 54 V HN 0.516 nan 8.190 nan 0.000 0.445 55 M N 0.455 120.055 119.600 0.000 0.000 2.159 55 M HA -0.056 4.430 4.480 0.010 0.000 0.263 55 M C 2.050 178.346 176.300 -0.007 0.000 1.063 55 M CA 1.976 57.272 55.300 -0.006 0.000 1.110 55 M CB -1.634 30.959 32.600 -0.012 0.000 1.374 55 M HN 0.453 nan 8.290 nan 0.000 0.411 56 G N 0.048 108.845 108.800 -0.006 0.000 3.141 56 G HA2 -0.058 3.908 3.960 0.010 0.000 0.218 56 G HA3 -0.058 3.908 3.960 0.010 0.000 0.218 56 G C 0.490 175.383 174.900 -0.012 0.000 1.170 56 G CA -0.291 44.803 45.100 -0.009 0.000 0.769 56 G HN 0.383 nan 8.290 nan 0.000 0.546 57 N N 1.607 120.303 118.700 -0.007 0.000 2.452 57 N HA 0.086 4.832 4.740 0.010 0.000 0.266 57 N C -1.023 174.461 175.510 -0.043 0.000 1.175 57 N CA -1.562 51.480 53.050 -0.014 0.000 0.945 57 N CB 2.146 40.642 38.487 0.014 0.000 1.063 57 N HN -0.017 nan 8.380 nan 0.000 0.472 58 P HA -0.108 nan 4.420 nan 0.000 0.218 58 P C 0.640 177.858 177.300 -0.136 0.000 1.149 58 P CA 1.317 64.371 63.100 -0.077 0.000 0.817 58 P CB 0.533 32.194 31.700 -0.066 0.000 0.785 59 K N -0.314 119.946 120.400 -0.233 0.000 2.097 59 K HA -0.035 4.291 4.320 0.010 0.000 0.205 59 K C 2.158 178.458 176.600 -0.501 0.000 1.050 59 K CA 0.800 56.770 56.287 -0.528 0.000 0.938 59 K CB -0.903 31.064 32.500 -0.889 0.000 0.718 59 K HN -0.066 nan 8.250 nan 0.000 0.442 60 V N 1.693 121.497 119.914 -0.184 0.000 2.261 60 V HA -0.281 3.845 4.120 0.010 0.000 0.246 60 V C 1.930 178.045 176.094 0.036 0.000 1.047 60 V CA 1.740 64.073 62.300 0.054 0.000 1.015 60 V CB -0.334 31.530 31.823 0.068 0.000 0.642 60 V HN 0.294 nan 8.190 nan 0.000 0.446 61 K N 0.323 120.716 120.400 -0.013 0.000 2.097 61 K HA -0.145 4.181 4.320 0.010 0.000 0.206 61 K C 2.291 178.891 176.600 0.001 0.000 1.049 61 K CA 1.512 57.794 56.287 -0.009 0.000 0.933 61 K CB -0.442 32.044 32.500 -0.024 0.000 0.717 61 K HN 0.477 nan 8.250 nan 0.000 0.442 62 A N 1.174 123.985 122.820 -0.015 0.000 1.877 62 A HA -0.221 4.105 4.320 0.010 0.000 0.216 62 A C 2.003 179.634 177.584 0.079 0.000 1.186 62 A CA 1.770 53.812 52.037 0.008 0.000 0.620 62 A CB -0.731 18.248 19.000 -0.034 0.000 0.822 62 A HN 0.333 nan 8.150 nan 0.000 0.443 63 H N -0.339 118.751 119.070 0.032 0.000 2.357 63 H HA 0.003 4.565 4.556 0.010 0.000 0.301 63 H C 2.215 177.622 175.328 0.132 0.000 1.082 63 H CA 1.629 57.772 56.048 0.157 0.000 1.342 63 H CB -0.631 29.349 29.762 0.362 0.000 1.389 63 H HN 0.349 nan 8.280 nan 0.000 0.511 64 G N 0.533 109.365 108.800 0.054 0.000 2.469 64 G HA2 -0.359 3.607 3.960 0.010 0.000 0.219 64 G HA3 -0.359 3.607 3.960 0.010 0.000 0.219 64 G C 1.716 176.606 174.900 -0.017 0.000 1.150 64 G CA 0.993 46.091 45.100 -0.003 0.000 0.763 64 G HN 0.475 nan 8.290 nan 0.000 0.561 65 K N 0.573 120.972 120.400 -0.000 0.000 2.097 65 K HA -0.049 4.277 4.320 0.010 0.000 0.205 65 K C 2.427 179.044 176.600 0.029 0.000 1.050 65 K CA 1.198 57.494 56.287 0.016 0.000 0.938 65 K CB -0.187 32.322 32.500 0.015 0.000 0.718 65 K HN 0.226 nan 8.250 nan 0.000 0.442 66 K N 0.354 120.754 120.400 0.000 0.000 2.025 66 K HA -0.089 4.237 4.320 0.010 0.000 0.207 66 K C 2.108 178.720 176.600 0.021 0.000 1.049 66 K CA 1.424 57.719 56.287 0.013 0.000 0.933 66 K CB -0.086 32.416 32.500 0.002 0.000 0.714 66 K HN -0.009 nan 8.250 nan 0.000 0.438 67 V N 2.102 121.976 119.914 -0.067 0.000 2.261 67 V HA -0.240 3.886 4.120 0.010 0.000 0.246 67 V C 2.300 178.479 176.094 0.141 0.000 1.047 67 V CA 1.567 63.874 62.300 0.013 0.000 1.015 67 V CB -0.373 31.410 31.823 -0.067 0.000 0.642 67 V HN 0.325 nan 8.190 nan 0.000 0.446 68 L N 0.175 121.481 121.223 0.139 0.000 2.201 68 L HA -0.070 4.276 4.340 0.010 0.000 0.212 68 L C 2.526 179.625 176.870 0.381 0.000 1.105 68 L CA 1.592 56.596 54.840 0.272 0.000 0.775 68 L CB -1.047 41.133 42.059 0.201 0.000 0.913 68 L HN 0.515 nan 8.230 nan 0.000 0.440 69 G N -0.528 108.419 108.800 0.246 0.000 2.418 69 G HA2 -0.247 3.719 3.960 0.010 0.000 0.217 69 G HA3 -0.247 3.719 3.960 0.010 0.000 0.217 69 G C 1.718 176.763 174.900 0.241 0.000 1.158 69 G CA 0.768 46.005 45.100 0.229 0.000 0.771 69 G HN 0.478 nan 8.290 nan 0.000 0.545 70 A N 0.176 123.137 122.820 0.235 0.000 1.929 70 A HA 0.157 4.483 4.320 0.010 0.000 0.216 70 A C 2.138 179.927 177.584 0.343 0.000 1.176 70 A CA 1.341 53.525 52.037 0.245 0.000 0.628 70 A CB -0.487 18.663 19.000 0.249 0.000 0.816 70 A HN 0.374 nan 8.150 nan 0.000 0.444 71 F N 1.587 121.669 119.950 0.220 0.000 2.134 71 F HA -0.177 4.356 4.527 0.009 0.000 0.299 71 F C 2.511 178.379 175.800 0.112 0.000 1.097 71 F CA 1.947 60.051 58.000 0.174 0.000 1.264 71 F CB -0.217 38.845 39.000 0.103 0.000 1.001 71 F HN 0.213 nan 8.300 nan 0.000 0.479 72 S N 0.255 116.188 115.700 0.388 0.000 2.383 72 S HA -0.214 4.262 4.470 0.010 0.000 0.229 72 S C 1.494 176.140 174.600 0.076 0.000 1.030 72 S CA 1.453 59.827 58.200 0.288 0.000 1.002 72 S CB -0.544 63.028 63.200 0.621 0.000 0.829 72 S HN 0.449 nan 8.310 nan 0.000 0.467 73 D N 1.485 121.943 120.400 0.098 0.000 2.123 73 D HA -0.045 4.601 4.640 0.010 0.000 0.196 73 D C 2.143 178.466 176.300 0.038 0.000 0.992 73 D CA 1.299 55.336 54.000 0.062 0.000 0.833 73 D CB -0.869 39.935 40.800 0.008 0.000 0.954 73 D HN 0.484 nan 8.370 nan 0.000 0.455 74 G N 0.157 108.913 108.800 -0.073 0.000 2.443 74 G HA2 -0.174 3.792 3.960 0.010 0.000 0.219 74 G HA3 -0.174 3.792 3.960 0.010 0.000 0.219 74 G C 1.489 176.299 174.900 -0.150 0.000 1.131 74 G CA 0.095 45.139 45.100 -0.093 0.000 0.775 74 G HN 0.166 nan 8.290 nan 0.000 0.547 75 L N 1.011 122.054 121.223 -0.301 0.000 2.201 75 L HA 0.182 4.528 4.340 0.010 0.000 0.212 75 L C 2.960 179.680 176.870 -0.251 0.000 1.105 75 L CA 1.343 55.961 54.840 -0.369 0.000 0.775 75 L CB -0.418 41.308 42.059 -0.556 0.000 0.913 75 L HN 0.265 nan 8.230 nan 0.000 0.440 76 A N -2.011 120.674 122.820 -0.225 0.000 2.169 76 A HA -0.047 4.279 4.320 0.010 0.000 0.212 76 A C 0.441 177.598 177.584 -0.711 0.000 1.153 76 A CA 0.576 52.364 52.037 -0.414 0.000 0.756 76 A CB -0.714 18.045 19.000 -0.403 0.000 0.813 76 A HN 0.586 nan 8.150 nan 0.000 0.471 77 H N -1.457 117.523 119.070 -0.150 0.000 2.674 77 H HA 0.318 4.880 4.556 0.010 0.000 0.235 77 H C 0.548 175.798 175.328 -0.130 0.000 1.330 77 H CA -0.683 55.282 56.048 -0.137 0.000 1.052 77 H CB 0.210 29.875 29.762 -0.161 0.000 1.954 77 H HN 0.123 nan 8.280 nan 0.000 0.566 78 L N 1.614 122.788 121.223 -0.081 0.000 2.261 78 L HA -0.151 4.195 4.340 0.010 0.000 0.216 78 L C 1.865 178.704 176.870 -0.052 0.000 1.114 78 L CA 1.671 56.459 54.840 -0.088 0.000 0.777 78 L CB -0.454 41.525 42.059 -0.132 0.000 0.910 78 L HN 0.637 nan 8.230 nan 0.000 0.440 79 D N -2.362 118.015 120.400 -0.040 0.000 2.317 79 D HA -0.129 4.517 4.640 0.010 0.000 0.211 79 D C 0.549 176.840 176.300 -0.015 0.000 0.966 79 D CA 0.382 54.368 54.000 -0.024 0.000 0.876 79 D CB -0.033 40.752 40.800 -0.024 0.000 0.927 79 D HN 0.251 nan 8.370 nan 0.000 0.519 80 N N 0.062 118.756 118.700 -0.009 0.000 2.697 80 N HA 0.157 4.903 4.740 0.010 0.000 0.253 80 N C 0.746 176.239 175.510 -0.029 0.000 1.604 80 N CA -0.232 52.804 53.050 -0.022 0.000 0.772 80 N CB 0.373 38.845 38.487 -0.026 0.000 1.267 80 N HN -0.022 nan 8.380 nan 0.000 0.510 81 L N 0.478 121.700 121.223 -0.001 0.000 2.017 81 L HA -0.094 4.252 4.340 0.010 0.000 0.208 81 L C 2.078 179.013 176.870 0.107 0.000 1.073 81 L CA 1.161 56.052 54.840 0.085 0.000 0.745 81 L CB -0.103 42.010 42.059 0.089 0.000 0.894 81 L HN 0.346 nan 8.230 nan 0.000 0.432 82 K N -0.090 120.311 120.400 0.001 0.000 2.032 82 K HA -0.169 4.157 4.320 0.010 0.000 0.209 82 K C 2.078 178.667 176.600 -0.019 0.000 1.048 82 K CA 1.502 57.758 56.287 -0.051 0.000 0.927 82 K CB -0.519 31.821 32.500 -0.266 0.000 0.712 82 K HN 0.419 nan 8.250 nan 0.000 0.441 83 G N 0.171 108.938 108.800 -0.055 0.000 2.402 83 G HA2 -0.224 3.742 3.960 0.010 0.000 0.216 83 G HA3 -0.224 3.742 3.960 0.010 0.000 0.216 83 G C 1.457 176.279 174.900 -0.130 0.000 1.162 83 G CA 1.269 46.328 45.100 -0.068 0.000 0.777 83 G HN 0.234 nan 8.290 nan 0.000 0.539 84 T N 0.915 115.342 114.554 -0.212 0.000 2.746 84 T HA -0.075 4.281 4.350 0.010 0.000 0.267 84 T C 1.619 176.003 174.700 -0.527 0.000 1.039 84 T CA 0.953 62.776 62.100 -0.462 0.000 1.142 84 T CB -0.274 68.201 68.868 -0.655 0.000 0.866 84 T HN 0.239 nan 8.240 nan 0.000 0.444 85 F N 0.689 120.583 119.950 -0.093 0.000 2.693 85 F HA 0.530 5.063 4.527 0.009 0.000 0.303 85 F C 2.004 177.792 175.800 -0.020 0.000 1.097 85 F CA -0.716 57.242 58.000 -0.070 0.000 1.330 85 F CB -0.553 38.386 39.000 -0.103 0.000 1.067 85 F HN 0.083 nan 8.300 nan 0.000 0.565 86 A N 0.121 123.005 122.820 0.107 0.000 1.883 86 A HA -0.211 4.115 4.320 0.010 0.000 0.217 86 A C 2.328 179.971 177.584 0.099 0.000 1.186 86 A CA 2.603 54.710 52.037 0.117 0.000 0.624 86 A CB -1.147 17.898 19.000 0.076 0.000 0.822 86 A HN 0.323 nan 8.150 nan 0.000 0.444 87 T N 0.534 115.125 114.554 0.061 0.000 2.708 87 T HA -0.103 4.253 4.350 0.010 0.000 0.266 87 T C 1.815 176.575 174.700 0.100 0.000 1.037 87 T CA 1.552 63.685 62.100 0.055 0.000 1.146 87 T CB -0.430 68.451 68.868 0.021 0.000 0.865 87 T HN 0.361 nan 8.240 nan 0.000 0.435 88 L N 0.926 122.240 121.223 0.151 0.000 2.141 88 L HA -0.072 4.274 4.340 0.010 0.000 0.209 88 L C 2.887 179.939 176.870 0.304 0.000 1.094 88 L CA 0.825 55.819 54.840 0.257 0.000 0.763 88 L CB -0.593 41.650 42.059 0.307 0.000 0.908 88 L HN 0.287 nan 8.230 nan 0.000 0.437 89 S N 0.058 115.882 115.700 0.207 0.000 2.356 89 S HA -0.218 4.258 4.470 0.010 0.000 0.223 89 S C 1.853 176.536 174.600 0.138 0.000 1.032 89 S CA 1.601 59.926 58.200 0.209 0.000 1.005 89 S CB -0.078 63.256 63.200 0.223 0.000 0.867 89 S HN 0.464 nan 8.310 nan 0.000 0.449 90 E N 0.328 120.579 120.200 0.085 0.000 2.106 90 E HA -0.134 4.222 4.350 0.010 0.000 0.192 90 E C 2.115 178.701 176.600 -0.024 0.000 0.984 90 E CA 1.193 57.598 56.400 0.008 0.000 0.806 90 E CB -0.313 29.399 29.700 0.020 0.000 0.750 90 E HN 0.435 nan 8.360 nan 0.000 0.458 91 L N 0.858 122.096 121.223 0.027 0.000 2.012 91 L HA -0.200 4.146 4.340 0.010 0.000 0.210 91 L C 1.953 178.756 176.870 -0.111 0.000 1.073 91 L CA 2.057 56.874 54.840 -0.039 0.000 0.748 91 L CB -0.549 41.503 42.059 -0.012 0.000 0.891 91 L HN 0.072 nan 8.230 nan 0.000 0.431 92 H N -2.005 117.054 119.070 -0.018 0.000 2.421 92 H HA -0.155 4.409 4.556 0.013 0.000 0.298 92 H C 2.360 177.622 175.328 -0.110 0.000 1.087 92 H CA 1.738 57.814 56.048 0.046 0.000 1.330 92 H CB -0.484 29.474 29.762 0.325 0.000 1.388 92 H HN 0.574 nan 8.280 nan 0.000 0.526 93 C N 0.206 119.306 119.300 -0.334 0.000 2.576 93 C HA -0.071 4.395 4.460 0.010 0.000 0.281 93 C C 2.274 177.055 174.990 -0.349 0.000 1.292 93 C CA 0.839 59.436 59.018 -0.701 0.000 1.697 93 C CB -0.420 26.597 27.740 -1.205 0.000 2.109 93 C HN 0.529 nan 8.230 nan 0.000 0.497 94 D N 0.538 120.785 120.400 -0.255 0.000 2.117 94 D HA -0.061 4.585 4.640 0.010 0.000 0.198 94 D C 2.228 178.353 176.300 -0.292 0.000 0.982 94 D CA 1.193 55.099 54.000 -0.156 0.000 0.828 94 D CB -0.268 40.514 40.800 -0.030 0.000 0.967 94 D HN 0.557 nan 8.370 nan 0.000 0.464 95 K N -0.012 120.187 120.400 -0.335 0.000 2.262 95 K HA 0.207 4.533 4.320 0.010 0.000 0.200 95 K C 2.296 178.583 176.600 -0.522 0.000 1.058 95 K CA 0.099 56.175 56.287 -0.352 0.000 0.974 95 K CB 0.076 32.467 32.500 -0.182 0.000 0.910 95 K HN 0.173 nan 8.250 nan 0.000 0.484 96 L N 0.420 121.380 121.223 -0.438 0.000 2.307 96 L HA 0.072 4.417 4.340 0.010 0.000 0.211 96 L C -0.121 176.625 176.870 -0.206 0.000 1.099 96 L CA 0.281 54.941 54.840 -0.299 0.000 0.816 96 L CB -0.612 41.285 42.059 -0.270 0.000 0.952 96 L HN 0.330 nan 8.230 nan 0.000 0.455 97 H N -0.970 118.112 119.070 0.020 0.000 2.826 97 H HA -0.096 4.465 4.556 0.009 0.000 0.306 97 H C -0.322 175.099 175.328 0.155 0.000 1.235 97 H CA 0.142 56.239 56.048 0.082 0.000 1.150 97 H CB -2.249 27.561 29.762 0.081 0.000 1.409 97 H HN 0.077 nan 8.280 nan 0.000 0.420 98 V N 1.365 121.349 119.914 0.116 0.000 2.406 98 V HA 0.056 4.182 4.120 0.010 0.000 0.272 98 V C 1.040 177.116 176.094 -0.030 0.000 1.043 98 V CA -0.593 61.604 62.300 -0.172 0.000 0.915 98 V CB 1.826 33.394 31.823 -0.425 0.000 0.988 98 V HN 0.264 nan 8.190 nan 0.000 0.466 99 D N 7.925 128.305 120.400 -0.034 0.000 2.434 99 D HA 0.075 4.721 4.640 0.010 0.000 0.252 99 D C -1.416 174.574 176.300 -0.517 0.000 1.185 99 D CA -1.676 52.237 54.000 -0.145 0.000 0.886 99 D CB 1.779 42.563 40.800 -0.027 0.000 1.148 99 D HN 0.242 nan 8.370 nan 0.000 0.483 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.969 177.880 177.300 -0.648 0.000 1.144 100 P CA 0.660 63.184 63.100 -0.959 0.000 0.783 100 P CB 0.317 31.610 31.700 -0.679 0.000 0.771 101 E N 0.901 120.860 120.200 -0.400 0.000 2.160 101 E HA -0.206 4.150 4.350 0.010 0.000 0.195 101 E C 1.498 177.939 176.600 -0.265 0.000 0.991 101 E CA 1.535 57.784 56.400 -0.252 0.000 0.810 101 E CB -1.171 28.427 29.700 -0.171 0.000 0.742 101 E HN 0.287 nan 8.360 nan 0.000 0.466 102 N N -0.969 117.512 118.700 -0.364 0.000 2.289 102 N HA -0.125 4.621 4.740 0.010 0.000 0.184 102 N C 1.092 176.487 175.510 -0.193 0.000 1.016 102 N CA 1.111 53.996 53.050 -0.274 0.000 0.872 102 N CB -0.191 38.129 38.487 -0.278 0.000 0.973 102 N HN 0.155 nan 8.380 nan 0.000 0.433 103 F N 0.936 120.822 119.950 -0.106 0.000 2.186 103 F HA -0.007 4.525 4.527 0.008 0.000 0.299 103 F C 2.240 177.992 175.800 -0.081 0.000 1.090 103 F CA 0.762 58.698 58.000 -0.107 0.000 1.307 103 F CB -0.596 38.315 39.000 -0.149 0.000 1.019 103 F HN -0.100 nan 8.300 nan 0.000 0.489 104 R N 0.199 120.731 120.500 0.054 0.000 2.075 104 R HA -0.058 4.288 4.340 0.010 0.000 0.232 104 R C 2.290 178.572 176.300 -0.030 0.000 1.126 104 R CA 0.920 57.026 56.100 0.008 0.000 0.963 104 R CB -0.685 29.595 30.300 -0.033 0.000 0.858 104 R HN 0.262 nan 8.270 nan 0.000 0.435 105 L N 0.063 121.226 121.223 -0.100 0.000 2.017 105 L HA -0.192 4.154 4.340 0.010 0.000 0.208 105 L C 2.256 179.105 176.870 -0.035 0.000 1.073 105 L CA 0.923 55.653 54.840 -0.183 0.000 0.745 105 L CB -0.529 41.313 42.059 -0.362 0.000 0.894 105 L HN 0.218 nan 8.230 nan 0.000 0.432 106 L N 0.354 121.590 121.223 0.022 0.000 2.046 106 L HA -0.091 4.255 4.340 0.010 0.000 0.208 106 L C 2.371 179.260 176.870 0.033 0.000 1.077 106 L CA 2.141 57.016 54.840 0.059 0.000 0.747 106 L CB -1.079 41.035 42.059 0.093 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 G N -0.695 108.129 108.800 0.040 0.000 2.440 107 G HA2 -0.337 3.629 3.960 0.010 0.000 0.218 107 G HA3 -0.337 3.629 3.960 0.010 0.000 0.218 107 G C 1.447 176.385 174.900 0.063 0.000 1.154 107 G CA 0.974 46.103 45.100 0.048 0.000 0.767 107 G HN 0.463 nan 8.290 nan 0.000 0.552 108 N N 0.171 118.910 118.700 0.064 0.000 2.171 108 N HA -0.069 4.677 4.740 0.010 0.000 0.184 108 N C 2.361 177.927 175.510 0.093 0.000 1.021 108 N CA 1.014 54.116 53.050 0.087 0.000 0.854 108 N CB -0.494 38.043 38.487 0.083 0.000 0.994 108 N HN 0.197 nan 8.380 nan 0.000 0.426 109 V N 1.371 121.344 119.914 0.097 0.000 2.343 109 V HA -0.157 3.969 4.120 0.010 0.000 0.247 109 V C 2.340 178.449 176.094 0.025 0.000 1.051 109 V CA 0.945 63.298 62.300 0.088 0.000 1.036 109 V CB -0.540 31.359 31.823 0.127 0.000 0.654 109 V HN 0.197 nan 8.190 nan 0.000 0.451 110 L N 0.064 121.288 121.223 0.001 0.000 2.042 110 L HA -0.123 4.223 4.340 0.010 0.000 0.210 110 L C 2.352 179.191 176.870 -0.052 0.000 1.076 110 L CA 1.829 56.640 54.840 -0.048 0.000 0.749 110 L CB -0.517 41.473 42.059 -0.115 0.000 0.893 110 L HN 0.121 nan 8.230 nan 0.000 0.432 111 V N -1.169 118.752 119.914 0.012 0.000 2.343 111 V HA -0.366 3.760 4.120 0.010 0.000 0.247 111 V C 2.647 178.692 176.094 -0.082 0.000 1.051 111 V CA 1.907 64.226 62.300 0.031 0.000 1.036 111 V CB -0.810 31.139 31.823 0.210 0.000 0.654 111 V HN 0.656 nan 8.190 nan 0.000 0.451 112 C N -0.705 118.586 119.300 -0.014 0.000 2.413 112 C HA -0.129 4.337 4.460 0.010 0.000 0.276 112 C C 2.748 177.695 174.990 -0.071 0.000 1.248 112 C CA 1.026 60.031 59.018 -0.022 0.000 1.742 112 C CB -0.874 26.866 27.740 0.001 0.000 2.017 112 C HN 0.451 nan 8.230 nan 0.000 0.481 113 V N 0.839 120.703 119.914 -0.082 0.000 2.358 113 V HA -0.198 3.928 4.120 0.010 0.000 0.246 113 V C 2.303 178.326 176.094 -0.120 0.000 1.047 113 V CA 1.782 64.045 62.300 -0.062 0.000 1.035 113 V CB -0.579 31.204 31.823 -0.067 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.106 121.168 121.223 -0.269 0.000 2.046 114 L HA -0.142 4.204 4.340 0.010 0.000 0.208 114 L C 2.731 179.288 176.870 -0.520 0.000 1.077 114 L CA 1.591 56.204 54.840 -0.378 0.000 0.747 114 L CB -0.834 40.824 42.059 -0.668 0.000 0.896 114 L HN 0.355 nan 8.230 nan 0.000 0.432 115 A N -1.142 121.255 122.820 -0.705 0.000 1.933 115 A HA -0.262 4.064 4.320 0.010 0.000 0.218 115 A C 2.259 179.828 177.584 -0.025 0.000 1.175 115 A CA 1.541 53.404 52.037 -0.290 0.000 0.628 115 A CB -0.920 18.083 19.000 0.005 0.000 0.814 115 A HN 0.509 nan 8.150 nan 0.000 0.444 116 H N -2.000 116.991 119.070 -0.132 0.000 2.321 116 H HA -0.208 4.354 4.556 0.010 0.000 0.300 116 H C 2.167 177.410 175.328 -0.141 0.000 1.087 116 H CA 2.089 58.079 56.048 -0.097 0.000 1.319 116 H CB -0.056 29.654 29.762 -0.086 0.000 1.379 116 H HN 0.720 nan 8.280 nan 0.000 0.501 117 H N -0.594 118.265 119.070 -0.352 0.000 2.333 117 H HA -0.080 4.483 4.556 0.010 0.000 0.302 117 H C 1.571 176.487 175.328 -0.685 0.000 1.075 117 H CA 1.966 57.647 56.048 -0.612 0.000 1.348 117 H CB -0.149 29.157 29.762 -0.760 0.000 1.393 117 H HN 0.212 nan 8.280 nan 0.000 0.509 118 F N -0.030 119.845 119.950 -0.125 0.000 2.664 118 F HA 0.210 4.743 4.527 0.010 0.000 0.296 118 F C 2.058 177.836 175.800 -0.037 0.000 1.125 118 F CA 0.680 58.636 58.000 -0.074 0.000 1.444 118 F CB -0.321 38.711 39.000 0.053 0.000 1.114 118 F HN 0.456 nan 8.300 nan 0.000 0.576 119 G N 1.566 110.415 108.800 0.082 0.000 2.611 119 G HA2 -0.506 3.460 3.960 0.010 0.000 0.301 119 G HA3 -0.506 3.460 3.960 0.010 0.000 0.301 119 G C 1.353 176.354 174.900 0.168 0.000 1.233 119 G CA 0.831 45.982 45.100 0.084 0.000 0.993 119 G HN 0.461 nan 8.290 nan 0.000 0.553 120 K N 0.935 121.403 120.400 0.115 0.000 2.218 120 K HA -0.125 4.201 4.320 0.010 0.000 0.205 120 K C 2.079 178.755 176.600 0.126 0.000 1.046 120 K CA 2.485 58.835 56.287 0.106 0.000 0.933 120 K CB -0.312 32.227 32.500 0.064 0.000 0.728 120 K HN 0.706 nan 8.250 nan 0.000 0.454 121 E N -0.167 120.129 120.200 0.161 0.000 2.268 121 E HA -0.143 4.213 4.350 0.010 0.000 0.195 121 E C 0.135 176.846 176.600 0.185 0.000 0.995 121 E CA 0.351 56.841 56.400 0.149 0.000 0.836 121 E CB -0.123 29.670 29.700 0.156 0.000 0.763 121 E HN 0.292 nan 8.360 nan 0.000 0.491 122 F N 3.399 123.403 119.950 0.091 0.000 2.626 122 F HA 0.040 4.573 4.527 0.010 0.000 0.353 122 F C 0.580 176.423 175.800 0.071 0.000 1.230 122 F CA -0.451 57.597 58.000 0.081 0.000 1.298 122 F CB -0.378 38.696 39.000 0.125 0.000 1.670 122 F HN -0.216 nan 8.300 nan 0.000 0.633 123 T N 1.630 116.126 114.554 -0.096 0.000 2.813 123 T HA 0.221 4.577 4.350 0.010 0.000 0.297 123 T C -1.566 173.023 174.700 -0.186 0.000 1.036 123 T CA -1.474 60.572 62.100 -0.089 0.000 1.044 123 T CB 1.150 69.989 68.868 -0.049 0.000 0.993 123 T HN 0.160 nan 8.240 nan 0.000 0.535 124 P HA -0.065 nan 4.420 nan 0.000 0.216 124 P C -1.433 175.802 177.300 -0.108 0.000 1.157 124 P CA 1.461 64.510 63.100 -0.085 0.000 0.880 124 P CB -1.126 30.555 31.700 -0.032 0.000 0.791 125 P HA -0.088 nan 4.420 nan 0.000 0.217 125 P C 1.606 178.844 177.300 -0.105 0.000 1.150 125 P CA 1.011 64.064 63.100 -0.077 0.000 0.832 125 P CB -0.461 31.207 31.700 -0.053 0.000 0.787 126 V N 0.248 120.063 119.914 -0.166 0.000 2.358 126 V HA -0.258 3.868 4.120 0.010 0.000 0.246 126 V C 2.808 178.743 176.094 -0.265 0.000 1.047 126 V CA 1.956 64.148 62.300 -0.181 0.000 1.035 126 V CB -1.249 30.449 31.823 -0.207 0.000 0.658 126 V HN 0.192 nan 8.190 nan 0.000 0.452 127 Q N 0.195 119.653 119.800 -0.569 0.000 2.096 127 Q HA -0.239 4.107 4.340 0.010 0.000 0.204 127 Q C 2.242 178.225 176.000 -0.028 0.000 0.982 127 Q CA 2.169 57.709 55.803 -0.438 0.000 0.850 127 Q CB -0.318 28.227 28.738 -0.321 0.000 0.901 127 Q HN 0.604 nan 8.270 nan 0.000 0.422 128 A N 0.896 123.684 122.820 -0.053 0.000 1.908 128 A HA -0.173 4.153 4.320 0.010 0.000 0.218 128 A C 2.299 179.891 177.584 0.013 0.000 1.181 128 A CA 1.937 53.973 52.037 -0.002 0.000 0.627 128 A CB -1.022 17.965 19.000 -0.022 0.000 0.818 128 A HN 0.604 nan 8.150 nan 0.000 0.445 129 A N -1.890 120.924 122.820 -0.009 0.000 1.898 129 A HA -0.034 4.292 4.320 0.010 0.000 0.216 129 A C 2.084 179.629 177.584 -0.066 0.000 1.181 129 A CA 1.456 53.456 52.037 -0.061 0.000 0.620 129 A CB -0.719 18.220 19.000 -0.102 0.000 0.819 129 A HN 0.569 nan 8.150 nan 0.000 0.442 130 Y N 0.170 120.499 120.300 0.049 0.000 2.293 130 Y HA -0.169 4.387 4.550 0.009 0.000 0.291 130 Y C 2.789 178.768 175.900 0.132 0.000 1.137 130 Y CA 1.654 59.840 58.100 0.144 0.000 1.202 130 Y CB 0.012 38.650 38.460 0.296 0.000 0.990 130 Y HN 0.310 nan 8.280 nan 0.000 0.537 131 Q N 0.381 120.320 119.800 0.232 0.000 2.124 131 Q HA -0.173 4.173 4.340 0.010 0.000 0.202 131 Q C 1.982 178.043 176.000 0.101 0.000 0.977 131 Q CA 1.264 57.164 55.803 0.163 0.000 0.850 131 Q CB -0.203 28.607 28.738 0.119 0.000 0.901 131 Q HN 0.504 nan 8.270 nan 0.000 0.429 132 K N 0.012 120.446 120.400 0.056 0.000 2.103 132 K HA -0.045 4.281 4.320 0.010 0.000 0.204 132 K C 2.201 178.806 176.600 0.008 0.000 1.052 132 K CA 0.859 57.158 56.287 0.019 0.000 0.945 132 K CB 0.036 32.528 32.500 -0.013 0.000 0.722 132 K HN 0.007 nan 8.250 nan 0.000 0.443 133 V N 1.629 121.540 119.914 -0.006 0.000 2.307 133 V HA -0.216 3.910 4.120 0.010 0.000 0.245 133 V C 2.457 178.589 176.094 0.063 0.000 1.045 133 V CA 1.892 64.173 62.300 -0.031 0.000 1.024 133 V CB -0.516 31.224 31.823 -0.138 0.000 0.651 133 V HN 0.211 nan 8.190 nan 0.000 0.449 134 V N -0.702 119.319 119.914 0.179 0.000 2.490 134 V HA -0.116 4.010 4.120 0.010 0.000 0.250 134 V C 2.417 178.573 176.094 0.102 0.000 1.061 134 V CA 1.881 64.310 62.300 0.215 0.000 1.064 134 V CB -1.294 30.666 31.823 0.229 0.000 0.670 134 V HN 0.380 nan 8.190 nan 0.000 0.461 135 A N 1.300 124.161 122.820 0.069 0.000 1.930 135 A HA 0.128 4.454 4.320 0.010 0.000 0.217 135 A C 2.374 179.963 177.584 0.009 0.000 1.175 135 A CA 1.712 53.772 52.037 0.038 0.000 0.627 135 A CB -1.391 17.631 19.000 0.037 0.000 0.815 135 A HN 0.683 nan 8.150 nan 0.000 0.443 136 G N -0.468 108.329 108.800 -0.005 0.000 2.421 136 G HA2 -0.099 3.867 3.960 0.010 0.000 0.216 136 G HA3 -0.099 3.867 3.960 0.010 0.000 0.216 136 G C 1.508 176.363 174.900 -0.075 0.000 1.171 136 G CA 1.251 46.331 45.100 -0.032 0.000 0.775 136 G HN 0.296 nan 8.290 nan 0.000 0.543 137 V N 1.595 121.444 119.914 -0.107 0.000 2.307 137 V HA -0.112 4.013 4.120 0.010 0.000 0.245 137 V C 3.346 179.257 176.094 -0.305 0.000 1.045 137 V CA 2.008 64.144 62.300 -0.273 0.000 1.024 137 V CB -0.910 30.763 31.823 -0.250 0.000 0.651 137 V HN 0.468 nan 8.190 nan 0.000 0.449 138 A N -0.079 122.662 122.820 -0.132 0.000 1.908 138 A HA -0.276 4.050 4.320 0.010 0.000 0.218 138 A C 2.148 179.712 177.584 -0.033 0.000 1.181 138 A CA 2.198 54.204 52.037 -0.051 0.000 0.627 138 A CB -0.770 18.270 19.000 0.067 0.000 0.818 138 A HN 0.625 nan 8.150 nan 0.000 0.445 139 N N -0.139 118.544 118.700 -0.029 0.000 2.142 139 N HA -0.111 4.635 4.740 0.010 0.000 0.186 139 N C 2.014 177.531 175.510 0.012 0.000 1.023 139 N CA 1.202 54.258 53.050 0.009 0.000 0.852 139 N CB -0.198 38.295 38.487 0.010 0.000 0.998 139 N HN 0.470 nan 8.380 nan 0.000 0.424 140 A N 1.359 124.145 122.820 -0.057 0.000 1.902 140 A HA -0.070 4.256 4.320 0.010 0.000 0.217 140 A C 2.244 179.822 177.584 -0.010 0.000 1.181 140 A CA 0.888 52.914 52.037 -0.019 0.000 0.623 140 A CB -0.644 18.367 19.000 0.019 0.000 0.818 140 A HN 0.214 nan 8.150 nan 0.000 0.443 141 L N -1.133 119.950 121.223 -0.233 0.000 2.201 141 L HA -0.106 4.240 4.340 0.010 0.000 0.212 141 L C 2.706 179.617 176.870 0.069 0.000 1.105 141 L CA 0.859 55.503 54.840 -0.327 0.000 0.775 141 L CB -0.181 41.197 42.059 -1.134 0.000 0.913 141 L HN 0.440 nan 8.230 nan 0.000 0.440 142 A N -2.230 120.678 122.820 0.146 0.000 2.238 142 A HA -0.117 4.209 4.320 0.010 0.000 0.210 142 A C 2.028 179.794 177.584 0.305 0.000 1.179 142 A CA 0.102 52.241 52.037 0.169 0.000 0.827 142 A CB -0.690 18.317 19.000 0.011 0.000 0.856 142 A HN 0.419 nan 8.150 nan 0.000 0.488 143 H N 0.739 119.920 119.070 0.185 0.000 2.353 143 H HA -0.106 4.456 4.556 0.010 0.000 0.298 143 H C 0.580 176.028 175.328 0.201 0.000 1.103 143 H CA 1.619 57.760 56.048 0.156 0.000 1.293 143 H CB 0.285 30.108 29.762 0.102 0.000 1.372 143 H HN 0.205 nan 8.280 nan 0.000 0.501 144 K N 0.570 121.077 120.400 0.179 0.000 2.437 144 K HA 0.024 4.350 4.320 0.010 0.000 0.198 144 K C -0.449 176.264 176.600 0.189 0.000 1.024 144 K CA -0.202 56.139 56.287 0.091 0.000 1.148 144 K CB -0.655 31.903 32.500 0.097 0.000 0.860 144 K HN 0.237 nan 8.250 nan 0.000 0.515 145 Y N 1.747 122.108 120.300 0.101 0.000 2.480 145 Y HA 0.068 4.625 4.550 0.011 0.000 0.338 145 Y C 1.171 177.153 175.900 0.137 0.000 1.220 145 Y CA 0.239 58.404 58.100 0.109 0.000 1.430 145 Y CB 0.422 38.920 38.460 0.063 0.000 1.311 145 Y HN 0.343 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.561 4.556 0.009 0.000 0.296 146 H CA 0.000 56.083 56.048 0.059 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496