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 2p7m_1_E DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERL 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 I N 2.233 122.794 120.570 -0.014 0.000 2.533 2 I HA 0.140 4.305 4.170 -0.007 0.000 0.284 2 I C 0.939 177.049 176.117 -0.011 0.000 1.109 2 I CA 0.361 61.651 61.300 -0.016 0.000 1.412 2 I CB 0.946 38.931 38.000 -0.026 0.000 1.396 2 I HN 0.890 nan 8.210 nan 0.000 0.543 3 S N 4.055 119.752 115.700 -0.005 0.000 2.436 3 S HA 0.255 4.720 4.470 -0.007 0.000 0.228 3 S C 0.936 175.536 174.600 0.001 0.000 1.014 3 S CA 0.650 58.851 58.200 0.002 0.000 0.950 3 S CB 0.318 63.525 63.200 0.011 0.000 0.784 3 S HN 1.009 nan 8.310 nan 0.000 0.504 4 G N 0.500 109.296 108.800 -0.005 0.000 2.339 4 G HA2 0.251 4.206 3.960 -0.007 0.000 0.275 4 G HA3 0.251 4.206 3.960 -0.007 0.000 0.275 4 G C -1.874 173.016 174.900 -0.016 0.000 1.323 4 G CA -0.987 44.108 45.100 -0.008 0.000 0.927 4 G HN 0.186 nan 8.290 nan 0.000 0.486 5 L N 1.123 122.338 121.223 -0.015 0.000 2.367 5 L HA 0.669 5.005 4.340 -0.007 0.000 0.275 5 L C 1.611 178.487 176.870 0.009 0.000 1.129 5 L CA 1.245 56.065 54.840 -0.033 0.000 0.839 5 L CB 1.517 43.557 42.059 -0.031 0.000 1.133 5 L HN 0.812 nan 8.230 nan 0.000 0.453 6 S N 3.617 119.293 115.700 -0.040 0.000 2.370 6 S HA 0.190 4.655 4.470 -0.007 0.000 0.214 6 S C 0.122 174.786 174.600 0.107 0.000 1.033 6 S CA 0.629 58.872 58.200 0.072 0.000 0.941 6 S CB -0.086 63.118 63.200 0.006 0.000 0.886 6 S HN 0.896 nan 8.310 nan 0.000 0.521 7 H N -1.479 117.433 119.070 -0.264 0.000 2.950 7 H HA 0.464 5.016 4.556 -0.007 0.000 0.307 7 H C -1.684 173.447 175.328 -0.329 0.000 1.403 7 H CA -0.953 54.852 56.048 -0.406 0.000 1.145 7 H CB 0.122 29.158 29.762 -1.211 0.000 1.844 7 H HN 0.290 nan 8.280 nan 0.000 0.515 8 I N 1.334 121.786 120.570 -0.197 0.000 2.509 8 I HA 0.333 4.499 4.170 -0.007 0.000 0.293 8 I C -0.421 175.644 176.117 -0.088 0.000 1.020 8 I CA -0.520 60.675 61.300 -0.175 0.000 1.088 8 I CB 2.277 40.212 38.000 -0.108 0.000 1.267 8 I HN 0.508 nan 8.210 nan 0.000 0.430 9 T N 6.927 121.430 114.554 -0.085 0.000 2.792 9 T HA 0.645 4.991 4.350 -0.007 0.000 0.280 9 T C -0.380 174.311 174.700 -0.015 0.000 0.990 9 T CA -0.471 61.622 62.100 -0.013 0.000 0.960 9 T CB 1.063 69.935 68.868 0.007 0.000 0.939 9 T HN 0.260 nan 8.240 nan 0.000 0.439 10 L N 3.612 124.843 121.223 0.013 0.000 2.354 10 L HA 0.644 4.979 4.340 -0.007 0.000 0.269 10 L C -0.676 176.259 176.870 0.108 0.000 1.005 10 L CA -1.337 53.485 54.840 -0.031 0.000 0.819 10 L CB 1.734 43.630 42.059 -0.271 0.000 1.311 10 L HN 0.370 nan 8.230 nan 0.000 0.423 11 I N 3.368 124.054 120.570 0.194 0.000 2.377 11 I HA 0.526 4.692 4.170 -0.007 0.000 0.293 11 I C -0.005 176.276 176.117 0.275 0.000 0.987 11 I CA -0.597 60.824 61.300 0.201 0.000 1.185 11 I CB 1.753 39.846 38.000 0.154 0.000 1.341 11 I HN 0.309 nan 8.210 nan 0.000 0.455 12 V N 3.101 123.151 119.914 0.227 0.000 2.962 12 V HA 0.543 4.658 4.120 -0.007 0.000 0.313 12 V C 0.746 176.933 176.094 0.154 0.000 1.099 12 V CA -0.945 61.489 62.300 0.224 0.000 0.971 12 V CB 2.331 34.310 31.823 0.260 0.000 1.028 12 V HN 0.774 nan 8.190 nan 0.000 0.430 13 K N 0.404 120.880 120.400 0.126 0.000 2.103 13 K HA -0.016 4.300 4.320 -0.007 0.000 0.204 13 K C 0.407 177.055 176.600 0.080 0.000 1.052 13 K CA 1.706 58.044 56.287 0.086 0.000 0.945 13 K CB 0.187 32.723 32.500 0.059 0.000 0.722 13 K HN 0.917 nan 8.250 nan 0.000 0.443 14 D N 0.655 121.110 120.400 0.091 0.000 2.421 14 D HA 0.010 4.646 4.640 -0.007 0.000 0.254 14 D C 0.469 176.839 176.300 0.118 0.000 1.238 14 D CA -0.272 53.772 54.000 0.073 0.000 0.919 14 D CB 1.494 42.303 40.800 0.015 0.000 1.152 14 D HN 0.017 nan 8.370 nan 0.000 0.552 15 L N 4.844 126.147 121.223 0.134 0.000 2.083 15 L HA -0.062 4.274 4.340 -0.007 0.000 0.209 15 L C 1.429 178.409 176.870 0.184 0.000 1.083 15 L CA 1.909 56.858 54.840 0.180 0.000 0.752 15 L CB -0.729 41.437 42.059 0.179 0.000 0.899 15 L HN 0.405 nan 8.230 nan 0.000 0.433 16 N N -0.834 117.944 118.700 0.131 0.000 2.084 16 N HA -0.217 4.519 4.740 -0.007 0.000 0.190 16 N C 1.697 177.285 175.510 0.131 0.000 1.030 16 N CA 1.503 54.626 53.050 0.121 0.000 0.849 16 N CB -0.087 38.445 38.487 0.074 0.000 1.012 16 N HN 0.376 nan 8.380 nan 0.000 0.423 17 K N 0.148 120.603 120.400 0.091 0.000 2.026 17 K HA -0.056 4.260 4.320 -0.007 0.000 0.208 17 K C 2.069 178.832 176.600 0.270 0.000 1.048 17 K CA 1.415 57.744 56.287 0.070 0.000 0.929 17 K CB -0.198 32.211 32.500 -0.151 0.000 0.713 17 K HN 0.157 nan 8.250 nan 0.000 0.439 18 T N 0.710 115.447 114.554 0.305 0.000 2.788 18 T HA -0.126 4.220 4.350 -0.007 0.000 0.268 18 T C 1.887 176.784 174.700 0.327 0.000 1.044 18 T CA 1.700 64.028 62.100 0.380 0.000 1.139 18 T CB -0.344 68.702 68.868 0.298 0.000 0.867 18 T HN 0.274 nan 8.240 nan 0.000 0.454 19 T N 1.994 116.710 114.554 0.270 0.000 2.708 19 T HA -0.061 4.284 4.350 -0.007 0.000 0.266 19 T C 2.411 177.239 174.700 0.213 0.000 1.037 19 T CA 1.235 63.487 62.100 0.253 0.000 1.146 19 T CB -0.567 68.526 68.868 0.375 0.000 0.865 19 T HN 0.449 nan 8.240 nan 0.000 0.435 20 A N 0.968 123.923 122.820 0.226 0.000 1.933 20 A HA -0.052 4.263 4.320 -0.007 0.000 0.218 20 A C 2.020 179.718 177.584 0.189 0.000 1.175 20 A CA 1.515 53.663 52.037 0.184 0.000 0.628 20 A CB -0.969 18.133 19.000 0.171 0.000 0.814 20 A HN 0.533 nan 8.150 nan 0.000 0.444 21 F N 0.703 120.725 119.950 0.121 0.000 2.075 21 F HA -0.152 4.371 4.527 -0.007 0.000 0.297 21 F C 1.877 177.622 175.800 -0.091 0.000 1.113 21 F CA 1.905 59.935 58.000 0.051 0.000 1.218 21 F CB -0.291 38.785 39.000 0.128 0.000 0.984 21 F HN 0.140 nan 8.300 nan 0.000 0.472 22 L N -0.020 121.203 121.223 0.001 0.000 2.083 22 L HA -0.222 4.113 4.340 -0.007 0.000 0.209 22 L C 2.485 179.272 176.870 -0.139 0.000 1.083 22 L CA 1.478 56.227 54.840 -0.151 0.000 0.752 22 L CB -0.898 41.026 42.059 -0.225 0.000 0.899 22 L HN 0.277 nan 8.230 nan 0.000 0.433 23 Q N -0.458 119.312 119.800 -0.050 0.000 2.123 23 Q HA -0.125 4.211 4.340 -0.007 0.000 0.199 23 Q C 1.966 177.929 176.000 -0.061 0.000 0.966 23 Q CA 1.008 56.818 55.803 0.011 0.000 0.845 23 Q CB -0.029 28.765 28.738 0.093 0.000 0.907 23 Q HN 0.496 nan 8.270 nan 0.000 0.439 24 N N 0.712 119.337 118.700 -0.125 0.000 2.092 24 N HA -0.112 4.623 4.740 -0.007 0.000 0.189 24 N C 1.683 177.031 175.510 -0.269 0.000 1.040 24 N CA 0.980 53.933 53.050 -0.163 0.000 0.845 24 N CB -0.107 38.298 38.487 -0.136 0.000 1.017 24 N HN 0.147 nan 8.380 nan 0.000 0.426 25 I N -0.332 119.937 120.570 -0.503 0.000 2.584 25 I HA 0.059 4.225 4.170 -0.007 0.000 0.255 25 I C 0.884 176.728 176.117 -0.456 0.000 1.145 25 I CA 0.891 61.825 61.300 -0.611 0.000 1.462 25 I CB -0.073 37.293 38.000 -1.056 0.000 1.102 25 I HN -0.008 nan 8.210 nan 0.000 0.433 26 F N 0.690 120.469 119.950 -0.285 0.000 2.641 26 F HA 0.284 4.806 4.527 -0.008 0.000 0.302 26 F C 0.826 176.525 175.800 -0.169 0.000 1.098 26 F CA -0.274 57.566 58.000 -0.267 0.000 1.318 26 F CB -0.537 38.220 39.000 -0.404 0.000 1.035 26 F HN 0.020 nan 8.300 nan 0.000 0.551 27 N N 1.133 119.844 118.700 0.019 0.000 2.701 27 N HA -0.215 4.521 4.740 -0.007 0.000 0.250 27 N C 0.226 175.776 175.510 0.066 0.000 1.046 27 N CA -0.165 52.901 53.050 0.026 0.000 0.733 27 N CB -0.548 37.953 38.487 0.023 0.000 0.973 27 N HN 0.310 nan 8.380 nan 0.000 0.541 28 A N 1.005 123.879 122.820 0.091 0.000 2.531 28 A HA 0.074 4.390 4.320 -0.007 0.000 0.236 28 A C 0.591 178.327 177.584 0.253 0.000 1.062 28 A CA 0.423 52.560 52.037 0.167 0.000 0.760 28 A CB 0.389 19.459 19.000 0.117 0.000 0.995 28 A HN 0.392 nan 8.150 nan 0.000 0.501 29 E N 1.716 122.086 120.200 0.284 0.000 2.114 29 E HA 0.217 4.563 4.350 -0.007 0.000 0.266 29 E C -0.433 176.302 176.600 0.226 0.000 0.896 29 E CA -0.322 56.207 56.400 0.216 0.000 0.750 29 E CB 0.608 30.381 29.700 0.123 0.000 1.121 29 E HN 0.746 nan 8.360 nan 0.000 0.413 30 E N 4.959 125.243 120.200 0.139 0.000 2.324 30 E HA 0.036 4.382 4.350 -0.007 0.000 0.271 30 E C 0.673 177.211 176.600 -0.103 0.000 1.028 30 E CA 0.095 56.373 56.400 -0.203 0.000 0.890 30 E CB 0.479 30.043 29.700 -0.227 0.000 1.004 30 E HN 0.696 nan 8.360 nan 0.000 0.431 31 I N 2.051 122.566 120.570 -0.092 0.000 4.240 31 I HA 0.374 4.540 4.170 -0.007 0.000 0.331 31 I C -0.813 175.339 176.117 0.058 0.000 1.381 31 I CA -0.611 60.687 61.300 -0.004 0.000 1.136 31 I CB 0.488 38.499 38.000 0.018 0.000 1.137 31 I HN 0.406 nan 8.210 nan 0.000 0.411 32 Y N 0.684 120.868 120.300 -0.194 0.000 2.565 32 Y HA 0.645 5.191 4.550 -0.008 0.000 0.330 32 Y C -1.608 174.079 175.900 -0.355 0.000 1.150 32 Y CA -0.885 57.044 58.100 -0.285 0.000 1.055 32 Y CB 1.810 40.015 38.460 -0.425 0.000 1.337 32 Y HN 0.022 nan 8.280 nan 0.000 0.457 33 S N 3.267 118.342 115.700 -1.041 0.000 2.543 33 S HA 0.847 5.313 4.470 -0.007 0.000 0.271 33 S C -1.615 172.466 174.600 -0.864 0.000 1.148 33 S CA 0.134 57.892 58.200 -0.737 0.000 0.914 33 S CB 0.949 63.925 63.200 -0.375 0.000 1.096 33 S HN 1.319 nan 8.310 nan 0.000 0.471 34 S N 2.311 117.688 115.700 -0.539 0.000 2.671 34 S HA 1.010 5.476 4.470 -0.007 0.000 0.277 34 S C -0.079 174.451 174.600 -0.116 0.000 1.165 34 S CA -0.227 57.780 58.200 -0.322 0.000 0.822 34 S CB 0.957 64.007 63.200 -0.251 0.000 1.150 34 S HN 2.259 nan 8.310 nan 0.000 0.479 35 G N -0.022 108.758 108.800 -0.034 0.000 2.528 35 G HA2 0.368 4.323 3.960 -0.007 0.000 0.681 35 G HA3 0.368 4.323 3.960 -0.007 0.000 0.681 35 G C -1.958 172.968 174.900 0.045 0.000 1.340 35 G CA -0.169 44.944 45.100 0.021 0.000 0.855 35 G HN 1.192 nan 8.290 nan 0.000 0.649 36 D N 0.268 120.719 120.400 0.085 0.000 2.369 36 D HA 0.200 4.836 4.640 -0.007 0.000 0.212 36 D C 0.828 177.200 176.300 0.119 0.000 1.326 36 D CA -0.516 53.545 54.000 0.102 0.000 0.933 36 D CB 1.222 42.116 40.800 0.156 0.000 1.516 36 D HN 0.511 nan 8.370 nan 0.000 0.557 37 K N 1.189 121.635 120.400 0.077 0.000 2.103 37 K HA -0.144 4.171 4.320 -0.007 0.000 0.207 37 K C 1.579 178.232 176.600 0.088 0.000 1.048 37 K CA 2.003 58.332 56.287 0.071 0.000 0.930 37 K CB 0.079 32.608 32.500 0.047 0.000 0.716 37 K HN 0.520 nan 8.250 nan 0.000 0.444 38 T N -1.936 112.669 114.554 0.086 0.000 3.051 38 T HA -0.102 4.244 4.350 -0.007 0.000 0.269 38 T C 1.271 176.078 174.700 0.179 0.000 1.127 38 T CA 0.487 62.639 62.100 0.085 0.000 1.107 38 T CB -0.111 68.775 68.868 0.029 0.000 0.898 38 T HN 0.114 nan 8.240 nan 0.000 0.517 39 F N 1.571 121.524 119.950 0.004 0.000 2.678 39 F HA 0.494 5.016 4.527 -0.007 0.000 0.305 39 F C 0.989 176.795 175.800 0.010 0.000 1.090 39 F CA -1.668 56.335 58.000 0.006 0.000 1.272 39 F CB -0.403 38.599 39.000 0.003 0.000 1.060 39 F HN 0.168 nan 8.300 nan 0.000 0.576 40 S N 1.176 116.960 115.700 0.139 0.000 3.682 40 S HA -0.195 4.271 4.470 -0.007 0.000 0.354 40 S C -0.245 174.353 174.600 -0.004 0.000 1.034 40 S CA 0.372 58.598 58.200 0.043 0.000 1.084 40 S CB -1.851 61.357 63.200 0.013 0.000 0.903 40 S HN 0.266 nan 8.310 nan 0.000 0.470 41 L N 1.993 123.235 121.223 0.032 0.000 2.343 41 L HA 0.432 4.768 4.340 -0.007 0.000 0.278 41 L C 0.712 177.608 176.870 0.045 0.000 0.996 41 L CA -0.561 54.287 54.840 0.014 0.000 0.831 41 L CB 1.889 43.960 42.059 0.021 0.000 1.232 41 L HN 0.377 nan 8.230 nan 0.000 0.413 42 S N 2.387 118.112 115.700 0.042 0.000 2.579 42 S HA 0.274 4.740 4.470 -0.007 0.000 0.275 42 S C -0.028 174.610 174.600 0.062 0.000 1.345 42 S CA -0.829 57.404 58.200 0.055 0.000 1.031 42 S CB 0.858 64.093 63.200 0.059 0.000 0.892 42 S HN 0.441 nan 8.310 nan 0.000 0.529 43 K N 1.252 121.692 120.400 0.065 0.000 2.382 43 K HA 0.223 4.539 4.320 -0.007 0.000 0.275 43 K C 0.064 176.721 176.600 0.095 0.000 1.009 43 K CA 0.149 56.474 56.287 0.063 0.000 0.970 43 K CB 0.394 32.934 32.500 0.067 0.000 0.934 43 K HN 0.794 nan 8.250 nan 0.000 0.479 44 E N 1.976 122.221 120.200 0.075 0.000 2.343 44 E HA 0.291 4.636 4.350 -0.007 0.000 0.278 44 E C -1.659 174.981 176.600 0.067 0.000 0.910 44 E CA -0.680 55.803 56.400 0.140 0.000 0.757 44 E CB 1.663 31.470 29.700 0.178 0.000 1.218 44 E HN 0.365 nan 8.360 nan 0.000 0.435 45 K N 2.873 123.403 120.400 0.217 0.000 2.502 45 K HA 0.462 4.777 4.320 -0.007 0.000 0.257 45 K C -1.324 175.553 176.600 0.461 0.000 0.938 45 K CA -0.635 55.707 56.287 0.091 0.000 0.819 45 K CB 1.782 34.280 32.500 -0.003 0.000 1.333 45 K HN 0.357 nan 8.250 nan 0.000 0.434 46 F N 1.995 121.969 119.950 0.040 0.000 2.495 46 F HA 0.549 5.072 4.527 -0.008 0.000 0.327 46 F C -0.361 175.385 175.800 -0.090 0.000 1.103 46 F CA -1.107 57.029 58.000 0.227 0.000 0.949 46 F CB 1.234 40.438 39.000 0.340 0.000 1.142 46 F HN 0.289 nan 8.300 nan 0.000 0.457 47 F N 2.519 122.738 119.950 0.448 0.000 2.603 47 F HA 0.457 4.980 4.527 -0.006 0.000 0.317 47 F C -0.866 175.073 175.800 0.231 0.000 1.066 47 F CA -1.013 57.155 58.000 0.280 0.000 0.941 47 F CB 1.604 40.743 39.000 0.232 0.000 1.291 47 F HN 0.092 nan 8.300 nan 0.000 0.472 48 L N 3.790 125.216 121.223 0.338 0.000 2.280 48 L HA 0.558 4.893 4.340 -0.007 0.000 0.287 48 L C -0.831 176.138 176.870 0.165 0.000 1.023 48 L CA -0.304 54.659 54.840 0.205 0.000 0.819 48 L CB 0.927 43.054 42.059 0.113 0.000 1.212 48 L HN 0.538 nan 8.230 nan 0.000 0.420 49 I N 4.381 125.017 120.570 0.109 0.000 2.439 49 I HA 0.320 4.485 4.170 -0.007 0.000 0.283 49 I C 0.862 176.945 176.117 -0.057 0.000 1.023 49 I CA -0.689 60.592 61.300 -0.032 0.000 1.100 49 I CB 1.713 39.604 38.000 -0.181 0.000 1.238 49 I HN 0.741 nan 8.210 nan 0.000 0.445 50 A N 4.738 127.524 122.820 -0.057 0.000 2.640 50 A HA -0.101 4.214 4.320 -0.007 0.000 0.300 50 A C 1.478 179.080 177.584 0.030 0.000 1.499 50 A CA 1.048 53.069 52.037 -0.026 0.000 0.759 50 A CB -1.773 17.186 19.000 -0.069 0.000 1.048 50 A HN 1.845 nan 8.150 nan 0.000 0.450 51 G N -2.768 106.058 108.800 0.043 0.000 2.184 51 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.264 51 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.264 51 G C 0.126 175.082 174.900 0.094 0.000 0.975 51 G CA 0.640 45.776 45.100 0.059 0.000 0.642 51 G HN 1.504 nan 8.290 nan 0.000 0.536 52 L N -0.738 120.556 121.223 0.120 0.000 2.322 52 L HA 0.562 4.897 4.340 -0.007 0.000 0.279 52 L C 0.400 177.428 176.870 0.263 0.000 1.036 52 L CA -1.280 53.665 54.840 0.176 0.000 0.807 52 L CB 1.065 43.231 42.059 0.178 0.000 1.226 52 L HN 0.155 nan 8.230 nan 0.000 0.433 53 W N 5.693 127.029 121.300 0.060 0.000 2.387 53 W HA 0.379 5.035 4.660 -0.007 0.000 0.310 53 W C -1.101 175.466 176.519 0.080 0.000 1.181 53 W CA -0.958 56.417 57.345 0.050 0.000 1.333 53 W CB 0.358 29.816 29.460 -0.004 0.000 1.286 53 W HN 0.148 nan 8.180 nan 0.000 0.455 54 I N 7.868 128.713 120.570 0.458 0.000 2.362 54 I HA 0.125 4.291 4.170 -0.007 0.000 0.289 54 I C 0.034 176.363 176.117 0.354 0.000 0.994 54 I CA -1.100 60.372 61.300 0.287 0.000 1.158 54 I CB 0.547 38.720 38.000 0.289 0.000 1.315 54 I HN 0.344 nan 8.210 nan 0.000 0.451 55 C N 8.268 127.642 119.300 0.124 0.000 2.295 55 C HA 0.664 5.120 4.460 -0.007 0.000 0.331 55 C C -0.246 174.929 174.990 0.308 0.000 1.280 55 C CA -0.394 58.753 59.018 0.215 0.000 1.746 55 C CB -0.149 27.516 27.740 -0.124 0.000 2.328 55 C HN 0.554 nan 8.230 nan 0.000 0.521 56 I N 7.199 128.047 120.570 0.463 0.000 2.389 56 I HA 0.423 4.589 4.170 -0.007 0.000 0.288 56 I C -0.080 176.235 176.117 0.330 0.000 0.999 56 I CA -0.468 61.053 61.300 0.368 0.000 1.129 56 I CB 1.366 39.628 38.000 0.437 0.000 1.288 56 I HN 0.704 nan 8.210 nan 0.000 0.444 57 M N 4.570 124.317 119.600 0.244 0.000 2.383 57 M HA 0.364 4.839 4.480 -0.007 0.000 0.325 57 M C 0.024 176.429 176.300 0.175 0.000 1.092 57 M CA -0.559 54.862 55.300 0.203 0.000 0.961 57 M CB 2.440 35.142 32.600 0.169 0.000 1.672 57 M HN 0.449 nan 8.290 nan 0.000 0.438 58 E N 1.538 121.830 120.200 0.153 0.000 2.259 58 E HA 0.581 4.927 4.350 -0.007 0.000 0.281 58 E C -0.469 176.194 176.600 0.105 0.000 1.037 58 E CA -0.163 56.315 56.400 0.130 0.000 0.854 58 E CB 0.894 30.661 29.700 0.113 0.000 1.051 58 E HN 0.842 nan 8.360 nan 0.000 0.409 59 G N 2.937 111.797 108.800 0.099 0.000 2.523 59 G HA2 0.058 4.014 3.960 -0.007 0.000 0.291 59 G HA3 0.058 4.014 3.960 -0.007 0.000 0.291 59 G C -0.548 174.394 174.900 0.069 0.000 1.450 59 G CA -0.575 44.572 45.100 0.078 0.000 0.790 59 G HN 0.531 nan 8.290 nan 0.000 0.496 60 D N -0.044 120.387 120.400 0.052 0.000 2.350 60 D HA 0.076 4.712 4.640 -0.007 0.000 0.213 60 D C 1.350 177.670 176.300 0.034 0.000 1.031 60 D CA 0.423 54.447 54.000 0.040 0.000 0.861 60 D CB 0.747 41.564 40.800 0.029 0.000 0.926 60 D HN 0.276 nan 8.370 nan 0.000 0.520 61 S N 0.907 116.632 115.700 0.041 0.000 2.515 61 S HA 0.155 4.621 4.470 -0.007 0.000 0.285 61 S C -0.322 174.295 174.600 0.028 0.000 1.265 61 S CA -0.354 57.866 58.200 0.033 0.000 1.079 61 S CB 0.048 63.273 63.200 0.041 0.000 0.877 61 S HN 0.110 nan 8.310 nan 0.000 0.493 62 L N 4.961 126.188 121.223 0.006 0.000 2.410 62 L HA 0.604 4.940 4.340 -0.007 0.000 0.270 62 L C -0.559 176.292 176.870 -0.031 0.000 0.983 62 L CA -0.385 54.443 54.840 -0.022 0.000 0.822 62 L CB 2.132 44.173 42.059 -0.030 0.000 1.285 62 L HN 0.713 nan 8.230 nan 0.000 0.409 63 Q N 2.633 122.402 119.800 -0.052 0.000 2.227 63 Q HA 0.357 4.693 4.340 -0.007 0.000 0.245 63 Q C -0.655 175.312 176.000 -0.054 0.000 0.926 63 Q CA -0.430 55.349 55.803 -0.040 0.000 0.895 63 Q CB 1.103 29.824 28.738 -0.029 0.000 1.230 63 Q HN 0.625 nan 8.270 nan 0.000 0.450 64 E N 2.878 123.058 120.200 -0.034 0.000 2.392 64 E HA 0.104 4.450 4.350 -0.007 0.000 0.259 64 E C -0.811 175.775 176.600 -0.024 0.000 1.108 64 E CA -0.176 56.203 56.400 -0.034 0.000 0.916 64 E CB 0.554 30.241 29.700 -0.021 0.000 0.989 64 E HN 0.551 nan 8.360 nan 0.000 0.432 65 R N 0.586 121.073 120.500 -0.023 0.000 2.537 65 R HA 0.233 4.569 4.340 -0.007 0.000 0.280 65 R C 0.236 176.573 176.300 0.062 0.000 1.058 65 R CA 0.561 56.681 56.100 0.033 0.000 1.057 65 R CB 0.526 30.836 30.300 0.016 0.000 0.973 65 R HN 0.841 nan 8.270 nan 0.000 0.438 66 T N -1.693 112.919 114.554 0.097 0.000 2.731 66 T HA 0.105 4.450 4.350 -0.007 0.000 0.300 66 T C -0.411 174.387 174.700 0.163 0.000 1.283 66 T CA -0.735 61.427 62.100 0.103 0.000 1.005 66 T CB 0.623 69.532 68.868 0.068 0.000 1.420 66 T HN 0.534 nan 8.240 nan 0.000 0.503 67 Y N 0.993 121.300 120.300 0.011 0.000 2.461 67 Y HA 0.393 4.941 4.550 -0.004 0.000 0.277 67 Y C 0.663 176.663 175.900 0.166 0.000 1.182 67 Y CA -1.084 57.032 58.100 0.027 0.000 1.276 67 Y CB -0.394 38.065 38.460 -0.002 0.000 1.087 67 Y HN 0.517 nan 8.280 nan 0.000 0.519 68 N N 2.923 121.670 118.700 0.078 0.000 2.452 68 N HA 0.049 4.785 4.740 -0.007 0.000 0.266 68 N C -0.586 174.900 175.510 -0.040 0.000 1.209 68 N CA 0.752 53.784 53.050 -0.030 0.000 0.929 68 N CB 0.196 38.664 38.487 -0.032 0.000 1.063 68 N HN 0.502 nan 8.380 nan 0.000 0.472 69 H N -0.026 118.856 119.070 -0.314 0.000 2.950 69 H HA 0.318 4.870 4.556 -0.006 0.000 0.307 69 H C -1.434 173.660 175.328 -0.389 0.000 1.403 69 H CA -0.734 55.094 56.048 -0.367 0.000 1.145 69 H CB 0.595 30.113 29.762 -0.405 0.000 1.844 69 H HN 0.101 nan 8.280 nan 0.000 0.515 70 I N 1.214 121.504 120.570 -0.467 0.000 2.437 70 I HA 0.567 4.733 4.170 -0.007 0.000 0.298 70 I C 0.397 176.220 176.117 -0.489 0.000 0.984 70 I CA -0.481 60.487 61.300 -0.553 0.000 1.214 70 I CB 1.130 38.792 38.000 -0.565 0.000 1.365 70 I HN 0.758 nan 8.210 nan 0.000 0.469 71 A N 6.565 129.068 122.820 -0.528 0.000 2.330 71 A HA 0.748 5.064 4.320 -0.007 0.000 0.313 71 A C -1.034 176.319 177.584 -0.386 0.000 1.124 71 A CA -0.431 51.400 52.037 -0.343 0.000 0.774 71 A CB 0.612 19.480 19.000 -0.220 0.000 1.198 71 A HN 0.487 nan 8.150 nan 0.000 0.465 72 F N 0.556 120.487 119.950 -0.033 0.000 2.399 72 F HA 0.495 5.018 4.527 -0.007 0.000 0.328 72 F C 0.769 176.550 175.800 -0.033 0.000 1.084 72 F CA -0.427 57.538 58.000 -0.058 0.000 1.053 72 F CB 1.623 40.565 39.000 -0.095 0.000 1.209 72 F HN 0.635 nan 8.300 nan 0.000 0.502 73 Q N 3.832 123.741 119.800 0.182 0.000 2.267 73 Q HA 0.591 4.926 4.340 -0.007 0.000 0.255 73 Q C -0.930 175.092 176.000 0.038 0.000 0.923 73 Q CA -0.257 55.599 55.803 0.088 0.000 0.925 73 Q CB 0.928 29.708 28.738 0.070 0.000 1.195 73 Q HN 0.559 nan 8.270 nan 0.000 0.417 74 I N -0.796 119.770 120.570 -0.007 0.000 3.279 74 I HA 0.584 4.749 4.170 -0.007 0.000 0.315 74 I C -0.961 175.148 176.117 -0.013 0.000 1.187 74 I CA -1.372 59.919 61.300 -0.014 0.000 0.953 74 I CB 2.024 39.976 38.000 -0.080 0.000 1.279 74 I HN 0.331 nan 8.210 nan 0.000 0.465 75 Q N 1.211 121.025 119.800 0.024 0.000 2.226 75 Q HA 0.329 4.665 4.340 -0.007 0.000 0.256 75 Q C 0.939 176.945 176.000 0.011 0.000 0.962 75 Q CA -0.117 55.691 55.803 0.009 0.000 0.887 75 Q CB 1.843 30.596 28.738 0.026 0.000 1.282 75 Q HN 0.895 nan 8.270 nan 0.000 0.449 76 S N 0.763 116.458 115.700 -0.009 0.000 2.400 76 S HA -0.200 4.266 4.470 -0.007 0.000 0.232 76 S C 0.875 175.488 174.600 0.021 0.000 1.025 76 S CA 1.544 59.742 58.200 -0.002 0.000 0.993 76 S CB -0.081 63.113 63.200 -0.011 0.000 0.808 76 S HN 0.598 nan 8.310 nan 0.000 0.478 77 E N 1.553 121.768 120.200 0.024 0.000 2.478 77 E HA 0.034 4.379 4.350 -0.007 0.000 0.198 77 E C 1.492 178.117 176.600 0.042 0.000 1.046 77 E CA 0.745 57.161 56.400 0.026 0.000 0.870 77 E CB -0.244 29.466 29.700 0.018 0.000 0.818 77 E HN 0.765 nan 8.360 nan 0.000 0.527 78 E N -0.062 120.184 120.200 0.076 0.000 2.476 78 E HA 0.037 4.383 4.350 -0.007 0.000 0.199 78 E C 1.478 178.188 176.600 0.185 0.000 1.021 78 E CA 0.013 56.493 56.400 0.134 0.000 0.907 78 E CB 0.444 30.294 29.700 0.249 0.000 0.974 78 E HN 0.055 nan 8.360 nan 0.000 0.489 79 V N 2.220 122.208 119.914 0.123 0.000 2.282 79 V HA -0.297 3.819 4.120 -0.007 0.000 0.249 79 V C 1.802 177.955 176.094 0.099 0.000 1.057 79 V CA 2.090 64.459 62.300 0.115 0.000 1.032 79 V CB -0.367 31.498 31.823 0.069 0.000 0.645 79 V HN 0.254 nan 8.190 nan 0.000 0.447 80 D N -0.319 120.116 120.400 0.058 0.000 2.097 80 D HA -0.151 4.484 4.640 -0.007 0.000 0.195 80 D C 2.240 178.544 176.300 0.007 0.000 0.989 80 D CA 1.341 55.359 54.000 0.030 0.000 0.827 80 D CB -0.151 40.657 40.800 0.014 0.000 0.966 80 D HN 0.582 nan 8.370 nan 0.000 0.456 81 E N -0.179 120.012 120.200 -0.015 0.000 2.051 81 E HA -0.178 4.168 4.350 -0.007 0.000 0.192 81 E C 2.200 178.714 176.600 -0.143 0.000 0.991 81 E CA 0.726 57.066 56.400 -0.099 0.000 0.799 81 E CB -0.248 29.355 29.700 -0.161 0.000 0.748 81 E HN 0.407 nan 8.360 nan 0.000 0.449 82 Y N 1.207 121.469 120.300 -0.063 0.000 2.224 82 Y HA -0.213 4.332 4.550 -0.008 0.000 0.289 82 Y C 2.769 178.586 175.900 -0.138 0.000 1.146 82 Y CA 1.533 59.572 58.100 -0.102 0.000 1.182 82 Y CB -0.210 38.215 38.460 -0.059 0.000 0.983 82 Y HN 0.029 nan 8.280 nan 0.000 0.524 83 T N -0.624 113.969 114.554 0.064 0.000 2.708 83 T HA -0.237 4.109 4.350 -0.007 0.000 0.266 83 T C 1.686 176.359 174.700 -0.045 0.000 1.037 83 T CA 1.681 63.783 62.100 0.004 0.000 1.146 83 T CB -0.254 68.633 68.868 0.031 0.000 0.865 83 T HN 0.244 nan 8.240 nan 0.000 0.435 84 E N 1.122 121.292 120.200 -0.050 0.000 2.110 84 E HA -0.086 4.259 4.350 -0.007 0.000 0.193 84 E C 2.321 178.863 176.600 -0.098 0.000 0.988 84 E CA 1.223 57.585 56.400 -0.064 0.000 0.804 84 E CB -0.067 29.594 29.700 -0.065 0.000 0.745 84 E HN 0.382 nan 8.360 nan 0.000 0.458 85 R N -0.211 120.206 120.500 -0.140 0.000 2.081 85 R HA -0.050 4.286 4.340 -0.007 0.000 0.235 85 R C 2.508 178.687 176.300 -0.203 0.000 1.131 85 R CA 1.631 57.622 56.100 -0.181 0.000 0.960 85 R CB -0.426 29.726 30.300 -0.247 0.000 0.856 85 R HN 0.285 nan 8.270 nan 0.000 0.436 86 I N 1.048 121.468 120.570 -0.251 0.000 2.286 86 I HA -0.264 3.902 4.170 -0.007 0.000 0.248 86 I C 2.043 178.059 176.117 -0.167 0.000 1.115 86 I CA 1.364 62.455 61.300 -0.349 0.000 1.392 86 I CB -0.225 37.448 38.000 -0.544 0.000 1.065 86 I HN 0.107 nan 8.210 nan 0.000 0.418 87 K N 1.032 121.372 120.400 -0.101 0.000 2.147 87 K HA -0.123 4.193 4.320 -0.007 0.000 0.205 87 K C 2.177 178.763 176.600 -0.023 0.000 1.049 87 K CA 1.440 57.704 56.287 -0.037 0.000 0.936 87 K CB -0.244 32.242 32.500 -0.023 0.000 0.722 87 K HN 0.327 nan 8.250 nan 0.000 0.446 88 A N 1.033 123.826 122.820 -0.046 0.000 2.066 88 A HA -0.039 4.276 4.320 -0.007 0.000 0.218 88 A C 1.923 179.506 177.584 -0.001 0.000 1.157 88 A CA 0.887 52.907 52.037 -0.027 0.000 0.670 88 A CB -0.383 18.588 19.000 -0.048 0.000 0.804 88 A HN 0.153 nan 8.150 nan 0.000 0.453 89 L N -1.665 119.555 121.223 -0.005 0.000 2.313 89 L HA 0.132 4.467 4.340 -0.007 0.000 0.214 89 L C 2.010 178.963 176.870 0.138 0.000 1.119 89 L CA 0.672 55.553 54.840 0.068 0.000 0.809 89 L CB -0.373 41.716 42.059 0.049 0.000 0.933 89 L HN 0.536 nan 8.230 nan 0.000 0.449 90 G N 0.261 109.121 108.800 0.099 0.000 2.205 90 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.261 90 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.261 90 G C 0.558 175.554 174.900 0.160 0.000 0.980 90 G CA 0.337 45.510 45.100 0.122 0.000 0.632 90 G HN 0.270 nan 8.290 nan 0.000 0.533 91 V N -1.195 118.827 119.914 0.180 0.000 3.237 91 V HA 0.585 4.701 4.120 -0.007 0.000 0.305 91 V C 0.820 177.040 176.094 0.211 0.000 1.096 91 V CA 0.011 62.428 62.300 0.195 0.000 1.130 91 V CB 1.216 33.155 31.823 0.194 0.000 1.048 91 V HN 0.522 nan 8.190 nan 0.000 0.484 92 E N 2.088 122.441 120.200 0.256 0.000 2.324 92 E HA 0.342 4.688 4.350 -0.007 0.000 0.271 92 E C -0.517 176.311 176.600 0.380 0.000 1.028 92 E CA -0.356 56.221 56.400 0.293 0.000 0.890 92 E CB 0.739 30.616 29.700 0.295 0.000 1.004 92 E HN 0.782 nan 8.360 nan 0.000 0.431 93 M N 4.232 124.001 119.600 0.281 0.000 2.456 93 M HA 0.360 4.835 4.480 -0.007 0.000 0.324 93 M C -1.072 175.364 176.300 0.226 0.000 1.124 93 M CA -0.641 54.822 55.300 0.271 0.000 0.959 93 M CB 1.314 34.027 32.600 0.188 0.000 1.692 93 M HN 0.328 nan 8.290 nan 0.000 0.444 94 K N 3.796 124.326 120.400 0.217 0.000 2.087 94 K HA 0.597 4.912 4.320 -0.007 0.000 0.255 94 K C -2.368 174.309 176.600 0.128 0.000 0.988 94 K CA -1.580 54.796 56.287 0.149 0.000 0.915 94 K CB 0.540 33.083 32.500 0.072 0.000 1.043 94 K HN 0.496 nan 8.250 nan 0.000 0.457 95 P HA 0.033 nan 4.420 nan 0.000 0.277 95 P C -0.781 176.556 177.300 0.062 0.000 1.271 95 P CA -0.454 62.685 63.100 0.065 0.000 0.795 95 P CB 0.489 32.212 31.700 0.037 0.000 1.101 96 E N 0.592 120.833 120.200 0.068 0.000 2.502 96 E HA -0.075 4.270 4.350 -0.007 0.000 0.261 96 E C -0.063 176.554 176.600 0.028 0.000 0.974 96 E CA 0.029 56.475 56.400 0.078 0.000 0.936 96 E CB 0.417 30.157 29.700 0.066 0.000 0.926 96 E HN 0.246 nan 8.360 nan 0.000 0.459 97 R N 4.624 125.146 120.500 0.038 0.000 2.407 97 R HA 0.350 4.686 4.340 -0.007 0.000 0.303 97 R C -2.308 173.997 176.300 0.008 0.000 0.981 97 R CA -1.854 54.221 56.100 -0.042 0.000 0.905 97 R CB 0.896 31.119 30.300 -0.128 0.000 1.099 97 R HN 0.388 nan 8.270 nan 0.000 0.459 98 P HA 0.088 nan 4.420 nan 0.000 0.268 98 P C -1.247 176.065 177.300 0.020 0.000 1.205 98 P CA -0.002 63.098 63.100 -0.000 0.000 0.771 98 P CB 0.605 32.292 31.700 -0.021 0.000 0.858 99 R N 0.635 121.158 120.500 0.038 0.000 2.774 99 R HA 0.725 5.060 4.340 -0.007 0.000 0.272 99 R C -0.737 175.590 176.300 0.044 0.000 1.000 99 R CA -1.141 54.992 56.100 0.054 0.000 0.906 99 R CB 0.829 31.183 30.300 0.091 0.000 1.227 99 R HN 0.238 nan 8.270 nan 0.000 0.468 100 V N -1.340 118.601 119.914 0.045 0.000 3.262 100 V HA 0.366 4.482 4.120 -0.007 0.000 0.313 100 V C 0.070 176.189 176.094 0.043 0.000 1.070 100 V CA -0.966 61.356 62.300 0.036 0.000 1.049 100 V CB 1.241 33.082 31.823 0.030 0.000 1.157 100 V HN 0.831 nan 8.190 nan 0.000 0.454 101 Q N 0.808 120.628 119.800 0.034 0.000 2.364 101 Q HA 0.470 4.806 4.340 -0.007 0.000 0.267 101 Q C 1.034 177.058 176.000 0.040 0.000 0.999 101 Q CA 1.551 57.375 55.803 0.035 0.000 0.886 101 Q CB 0.411 29.164 28.738 0.026 0.000 1.243 101 Q HN 1.959 nan 8.270 nan 0.000 0.415 102 G N 2.812 111.638 108.800 0.043 0.000 2.241 102 G HA2 -0.317 3.638 3.960 -0.007 0.000 0.244 102 G HA3 -0.317 3.638 3.960 -0.007 0.000 0.244 102 G C 0.007 174.950 174.900 0.071 0.000 0.998 102 G CA 0.278 45.407 45.100 0.047 0.000 0.621 102 G HN 0.677 nan 8.290 nan 0.000 0.519 103 E N 1.068 121.319 120.200 0.085 0.000 2.229 103 E HA 0.529 4.875 4.350 -0.007 0.000 0.283 103 E C 1.087 177.781 176.600 0.155 0.000 1.030 103 E CA 0.022 56.502 56.400 0.134 0.000 0.836 103 E CB 0.297 30.067 29.700 0.116 0.000 1.068 103 E HN 0.446 nan 8.360 nan 0.000 0.401 104 G N 3.815 112.744 108.800 0.216 0.000 2.580 104 G HA2 0.193 4.149 3.960 -0.007 0.000 0.278 104 G HA3 0.193 4.149 3.960 -0.007 0.000 0.278 104 G C -0.287 174.706 174.900 0.156 0.000 1.212 104 G CA -0.644 44.512 45.100 0.094 0.000 0.939 104 G HN 0.583 nan 8.290 nan 0.000 0.513 105 R N -0.622 119.911 120.500 0.054 0.000 2.641 105 R HA 0.482 4.818 4.340 -0.007 0.000 0.269 105 R C -0.276 176.097 176.300 0.121 0.000 1.074 105 R CA 0.133 56.292 56.100 0.099 0.000 1.133 105 R CB 0.843 31.178 30.300 0.059 0.000 1.029 105 R HN 0.424 nan 8.270 nan 0.000 0.488 106 S N 0.709 116.506 115.700 0.162 0.000 2.607 106 S HA 0.554 5.020 4.470 -0.007 0.000 0.273 106 S C -0.876 173.744 174.600 0.034 0.000 1.148 106 S CA -0.723 57.517 58.200 0.066 0.000 0.833 106 S CB 1.657 64.842 63.200 -0.025 0.000 1.130 106 S HN 0.374 nan 8.310 nan 0.000 0.470 107 I N 1.954 122.472 120.570 -0.087 0.000 2.465 107 I HA 0.475 4.640 4.170 -0.007 0.000 0.291 107 I C -1.664 174.437 176.117 -0.026 0.000 1.014 107 I CA -0.619 60.727 61.300 0.076 0.000 1.093 107 I CB 1.531 39.618 38.000 0.144 0.000 1.267 107 I HN 0.558 nan 8.210 nan 0.000 0.431 108 Y N 6.226 126.654 120.300 0.214 0.000 2.409 108 Y HA 0.688 5.237 4.550 -0.003 0.000 0.343 108 Y C -0.351 175.680 175.900 0.219 0.000 0.973 108 Y CA -1.011 57.157 58.100 0.114 0.000 1.064 108 Y CB 1.752 40.185 38.460 -0.045 0.000 1.207 108 Y HN 0.438 nan 8.280 nan 0.000 0.452 109 F N -0.549 119.453 119.950 0.086 0.000 2.693 109 F HA 0.746 5.268 4.527 -0.009 0.000 0.309 109 F C -2.145 173.680 175.800 0.042 0.000 1.129 109 F CA -1.946 56.092 58.000 0.064 0.000 0.948 109 F CB 1.197 40.289 39.000 0.153 0.000 1.315 109 F HN 0.297 nan 8.300 nan 0.000 0.447 110 Y N 1.003 121.494 120.300 0.318 0.000 2.534 110 Y HA 0.413 4.957 4.550 -0.009 0.000 0.329 110 Y C 0.336 176.305 175.900 0.114 0.000 1.154 110 Y CA -0.450 57.755 58.100 0.176 0.000 1.192 110 Y CB 1.005 39.507 38.460 0.071 0.000 1.275 110 Y HN 0.762 nan 8.280 nan 0.000 0.491 111 D N -0.308 120.153 120.400 0.102 0.000 2.481 111 D HA 0.109 4.744 4.640 -0.007 0.000 0.283 111 D C -0.053 175.891 176.300 -0.594 0.000 1.192 111 D CA -0.188 53.360 54.000 -0.754 0.000 1.100 111 D CB -0.077 40.382 40.800 -0.568 0.000 1.166 111 D HN 0.441 nan 8.370 nan 0.000 0.584 112 F N -1.063 118.792 119.950 -0.158 0.000 2.695 112 F HA 0.297 4.819 4.527 -0.008 0.000 0.303 112 F C 0.621 176.392 175.800 -0.049 0.000 1.091 112 F CA -0.384 57.574 58.000 -0.072 0.000 1.300 112 F CB 0.415 39.375 39.000 -0.067 0.000 1.071 112 F HN -0.046 nan 8.300 nan 0.000 0.578 113 D N 0.399 120.837 120.400 0.063 0.000 2.891 113 D HA 0.079 4.714 4.640 -0.007 0.000 0.332 113 D C -0.269 175.827 176.300 -0.339 0.000 1.369 113 D CA 0.008 53.969 54.000 -0.065 0.000 0.827 113 D CB 0.012 40.835 40.800 0.038 0.000 1.141 113 D HN -0.006 nan 8.370 nan 0.000 0.464 114 N N 0.889 119.471 118.700 -0.196 0.000 2.714 114 N HA -0.192 4.544 4.740 -0.007 0.000 0.250 114 N C -0.762 174.673 175.510 -0.126 0.000 1.117 114 N CA 0.869 53.816 53.050 -0.173 0.000 0.719 114 N CB -1.988 36.383 38.487 -0.194 0.000 1.081 114 N HN 0.586 nan 8.380 nan 0.000 0.557 115 H N -0.203 118.934 119.070 0.111 0.000 2.594 115 H HA 0.425 4.977 4.556 -0.006 0.000 0.304 115 H C 0.281 175.527 175.328 -0.136 0.000 1.068 115 H CA -0.826 55.175 56.048 -0.079 0.000 1.308 115 H CB 1.025 30.697 29.762 -0.151 0.000 1.409 115 H HN 0.088 nan 8.280 nan 0.000 0.460 116 L N 4.420 125.541 121.223 -0.170 0.000 2.305 116 L HA 0.359 4.694 4.340 -0.007 0.000 0.281 116 L C -1.447 175.094 176.870 -0.548 0.000 1.085 116 L CA 0.024 54.618 54.840 -0.409 0.000 0.813 116 L CB -0.120 41.709 42.059 -0.384 0.000 1.157 116 L HN 0.447 nan 8.230 nan 0.000 0.436 117 F N 3.400 123.110 119.950 -0.400 0.000 2.495 117 F HA 0.498 5.020 4.527 -0.007 0.000 0.327 117 F C 0.068 175.617 175.800 -0.417 0.000 1.103 117 F CA -0.531 57.239 58.000 -0.384 0.000 0.949 117 F CB 1.752 40.456 39.000 -0.493 0.000 1.142 117 F HN 0.478 nan 8.300 nan 0.000 0.457 118 E N 4.114 124.293 120.200 -0.034 0.000 2.210 118 E HA 0.501 4.847 4.350 -0.007 0.000 0.266 118 E C -1.713 174.880 176.600 -0.011 0.000 0.883 118 E CA -0.615 55.670 56.400 -0.192 0.000 0.761 118 E CB 1.341 30.903 29.700 -0.231 0.000 1.156 118 E HN 0.634 nan 8.360 nan 0.000 0.412 119 L N 4.744 125.966 121.223 -0.001 0.000 2.277 119 L HA 0.335 4.671 4.340 -0.007 0.000 0.284 119 L C -0.484 176.392 176.870 0.011 0.000 1.028 119 L CA -0.793 54.084 54.840 0.061 0.000 0.835 119 L CB 0.749 42.819 42.059 0.018 0.000 1.215 119 L HN 0.545 nan 8.230 nan 0.000 0.425 120 H N 2.460 121.491 119.070 -0.066 0.000 2.467 120 H HA 0.471 5.022 4.556 -0.007 0.000 0.326 120 H C 0.259 175.577 175.328 -0.017 0.000 1.094 120 H CA -0.311 55.705 56.048 -0.054 0.000 1.253 120 H CB 2.073 31.808 29.762 -0.045 0.000 1.439 120 H HN 0.609 nan 8.280 nan 0.000 0.479 121 A N 3.661 126.196 122.820 -0.475 0.000 2.308 121 A HA 0.337 4.652 4.320 -0.007 0.000 0.217 121 A C 1.235 178.540 177.584 -0.466 0.000 1.216 121 A CA 0.419 52.249 52.037 -0.345 0.000 0.864 121 A CB -0.158 18.747 19.000 -0.159 0.000 0.902 121 A HN 0.744 nan 8.150 nan 0.000 0.499 122 G N -0.818 107.362 108.800 -1.034 0.000 2.557 122 G HA2 0.509 4.464 3.960 -0.007 0.000 0.302 122 G HA3 0.509 4.464 3.960 -0.007 0.000 0.302 122 G C -0.030 174.782 174.900 -0.147 0.000 1.311 122 G CA 0.364 45.194 45.100 -0.449 0.000 1.030 122 G HN 0.635 nan 8.290 nan 0.000 0.509 123 T N -2.875 111.715 114.554 0.060 0.000 2.865 123 T HA 0.395 4.741 4.350 -0.007 0.000 0.294 123 T C 0.976 175.739 174.700 0.105 0.000 1.119 123 T CA -0.533 61.622 62.100 0.092 0.000 1.007 123 T CB 1.498 70.388 68.868 0.037 0.000 1.225 123 T HN 0.421 nan 8.240 nan 0.000 0.515 124 L N 1.142 122.407 121.223 0.071 0.000 2.017 124 L HA 0.093 4.429 4.340 -0.007 0.000 0.208 124 L C 2.408 179.301 176.870 0.037 0.000 1.073 124 L CA 2.089 56.957 54.840 0.045 0.000 0.745 124 L CB -1.279 40.793 42.059 0.022 0.000 0.894 124 L HN 0.892 nan 8.230 nan 0.000 0.432 125 E N -0.335 119.883 120.200 0.030 0.000 2.023 125 E HA -0.288 4.057 4.350 -0.007 0.000 0.196 125 E C 2.128 178.744 176.600 0.027 0.000 1.003 125 E CA 1.517 57.931 56.400 0.023 0.000 0.809 125 E CB -0.346 29.365 29.700 0.018 0.000 0.755 125 E HN 0.480 nan 8.360 nan 0.000 0.449 126 E N 0.490 120.709 120.200 0.032 0.000 2.171 126 E HA -0.240 4.106 4.350 -0.007 0.000 0.197 126 E C 1.919 178.543 176.600 0.041 0.000 0.997 126 E CA 1.348 57.768 56.400 0.032 0.000 0.810 126 E CB -0.012 29.707 29.700 0.031 0.000 0.738 126 E HN 0.015 nan 8.360 nan 0.000 0.467 127 R N -0.227 120.304 120.500 0.051 0.000 2.062 127 R HA 0.154 4.490 4.340 -0.007 0.000 0.226 127 R C 0.654 176.974 176.300 0.033 0.000 1.125 127 R CA 0.966 57.096 56.100 0.051 0.000 0.966 127 R CB -0.283 30.054 30.300 0.061 0.000 0.861 127 R HN 0.188 nan 8.270 nan 0.000 0.433 128 L N 0.000 121.239 121.223 0.027 0.000 2.949 128 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 128 L CA 0.000 54.851 54.840 0.018 0.000 0.813 128 L CB 0.000 42.067 42.059 0.013 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502