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 2z2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKKLGLDGY KGVSLANWLc LTKWESSYNT KATNYNPSSE DATA SEQUENCE STDYGIFQIN SKWWcNDGKT PNAVDGcHVS cSELMENDIA KAVAcAKHIV DATA SEQUENCE SEQGITAWVA WKSHcRDHDV SSYVEGcTL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.588 176.600 -0.019 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 2 V N 5.110 124.998 119.914 -0.043 0.000 2.383 2 V HA 0.418 4.558 4.120 0.033 0.000 0.275 2 V C -0.219 175.865 176.094 -0.016 0.000 1.036 2 V CA -0.415 61.912 62.300 0.045 0.000 0.889 2 V CB 0.376 32.225 31.823 0.043 0.000 0.985 2 V HN 0.531 nan 8.190 nan 0.000 0.459 3 F N 2.669 122.634 119.950 0.025 0.000 2.375 3 F HA 0.328 4.877 4.527 0.037 0.000 0.333 3 F C 0.888 176.687 175.800 -0.003 0.000 1.104 3 F CA -0.090 57.889 58.000 -0.034 0.000 1.149 3 F CB 0.849 39.762 39.000 -0.145 0.000 1.190 3 F HN 0.459 nan 8.300 nan 0.000 0.533 4 E N 3.315 123.601 120.200 0.143 0.000 2.373 4 E HA 0.052 4.422 4.350 0.033 0.000 0.263 4 E C 1.136 177.760 176.600 0.039 0.000 1.073 4 E CA -0.231 56.233 56.400 0.106 0.000 0.894 4 E CB 0.943 30.676 29.700 0.055 0.000 1.008 4 E HN 0.740 nan 8.360 nan 0.000 0.420 5 R N 2.718 123.241 120.500 0.038 0.000 2.080 5 R HA -0.173 4.187 4.340 0.033 0.000 0.236 5 R C 2.091 178.338 176.300 -0.089 0.000 1.137 5 R CA 2.369 58.421 56.100 -0.079 0.000 0.943 5 R CB -0.477 29.916 30.300 0.155 0.000 0.846 5 R HN 0.653 nan 8.270 nan 0.000 0.431 6 c N 0.625 119.219 118.600 -0.009 0.000 2.435 6 c HA -0.018 4.572 4.570 0.033 0.000 0.279 6 c C 2.528 176.615 174.090 -0.005 0.000 1.321 6 c CA 0.635 56.961 56.329 -0.004 0.000 1.752 6 c CB -0.768 41.749 42.510 0.013 0.000 1.959 6 c HN 0.652 nan 8.230 nan 0.000 0.500 7 E N 0.806 121.022 120.200 0.026 0.000 2.058 7 E HA -0.251 4.119 4.350 0.033 0.000 0.194 7 E C 2.061 178.711 176.600 0.083 0.000 0.997 7 E CA 1.226 57.678 56.400 0.087 0.000 0.801 7 E CB -0.209 29.575 29.700 0.141 0.000 0.746 7 E HN 0.499 nan 8.360 nan 0.000 0.450 8 L N 1.028 122.232 121.223 -0.032 0.000 2.046 8 L HA -0.091 4.269 4.340 0.033 0.000 0.208 8 L C 2.345 179.042 176.870 -0.289 0.000 1.077 8 L CA 2.185 56.786 54.840 -0.398 0.000 0.747 8 L CB -0.848 40.773 42.059 -0.730 0.000 0.896 8 L HN 0.192 nan 8.230 nan 0.000 0.432 9 A N -0.351 122.362 122.820 -0.178 0.000 1.883 9 A HA -0.268 4.071 4.320 0.033 0.000 0.217 9 A C 2.434 179.979 177.584 -0.066 0.000 1.186 9 A CA 2.101 54.083 52.037 -0.093 0.000 0.624 9 A CB -0.583 18.401 19.000 -0.028 0.000 0.822 9 A HN 0.509 nan 8.150 nan 0.000 0.444 10 R N -1.111 119.362 120.500 -0.045 0.000 2.092 10 R HA -0.062 4.298 4.340 0.033 0.000 0.231 10 R C 2.276 178.554 176.300 -0.037 0.000 1.119 10 R CA 1.757 57.843 56.100 -0.023 0.000 0.970 10 R CB -0.595 29.705 30.300 -0.000 0.000 0.864 10 R HN 0.561 nan 8.270 nan 0.000 0.440 11 T N 1.345 115.863 114.554 -0.059 0.000 2.737 11 T HA -0.051 4.318 4.350 0.033 0.000 0.265 11 T C 1.838 176.465 174.700 -0.122 0.000 1.038 11 T CA 0.957 63.014 62.100 -0.072 0.000 1.144 11 T CB -0.122 68.702 68.868 -0.074 0.000 0.866 11 T HN 0.109 nan 8.240 nan 0.000 0.434 12 L N 0.659 121.777 121.223 -0.176 0.000 2.083 12 L HA -0.092 4.267 4.340 0.033 0.000 0.209 12 L C 2.702 179.494 176.870 -0.131 0.000 1.083 12 L CA 1.353 56.083 54.840 -0.183 0.000 0.752 12 L CB -0.476 41.466 42.059 -0.195 0.000 0.899 12 L HN 0.221 nan 8.230 nan 0.000 0.433 13 K N 0.647 121.001 120.400 -0.076 0.000 2.057 13 K HA -0.219 4.121 4.320 0.033 0.000 0.206 13 K C 2.275 178.850 176.600 -0.041 0.000 1.050 13 K CA 1.305 57.570 56.287 -0.038 0.000 0.935 13 K CB 0.015 32.510 32.500 -0.009 0.000 0.715 13 K HN 0.061 nan 8.250 nan 0.000 0.439 14 K N 0.661 121.035 120.400 -0.043 0.000 2.103 14 K HA -0.115 4.225 4.320 0.033 0.000 0.207 14 K C 1.603 178.171 176.600 -0.052 0.000 1.048 14 K CA 1.192 57.458 56.287 -0.036 0.000 0.930 14 K CB -0.007 32.478 32.500 -0.026 0.000 0.716 14 K HN 0.214 nan 8.250 nan 0.000 0.444 15 L N -0.084 121.089 121.223 -0.084 0.000 2.612 15 L HA 0.106 4.465 4.340 0.033 0.000 0.230 15 L C 0.903 177.685 176.870 -0.146 0.000 1.140 15 L CA 0.426 55.197 54.840 -0.114 0.000 0.896 15 L CB 0.177 42.153 42.059 -0.140 0.000 1.065 15 L HN 0.489 nan 8.230 nan 0.000 0.447 16 G N -0.061 108.676 108.800 -0.105 0.000 2.137 16 G HA2 -0.270 3.710 3.960 0.033 0.000 0.237 16 G HA3 -0.270 3.710 3.960 0.033 0.000 0.237 16 G C 0.681 175.531 174.900 -0.082 0.000 1.002 16 G CA 0.080 45.139 45.100 -0.067 0.000 0.702 16 G HN 0.324 nan 8.290 nan 0.000 0.515 17 L N -0.066 121.057 121.223 -0.166 0.000 2.446 17 L HA 0.160 4.520 4.340 0.033 0.000 0.219 17 L C 1.244 178.166 176.870 0.086 0.000 1.116 17 L CA 0.375 55.072 54.840 -0.239 0.000 0.844 17 L CB 0.082 41.740 42.059 -0.667 0.000 0.970 17 L HN 0.278 nan 8.230 nan 0.000 0.457 18 D N 0.571 121.034 120.400 0.105 0.000 2.349 18 D HA 0.230 4.890 4.640 0.033 0.000 0.266 18 D C 1.128 177.541 176.300 0.188 0.000 1.293 18 D CA 1.029 55.135 54.000 0.176 0.000 0.926 18 D CB 0.479 41.340 40.800 0.103 0.000 1.090 18 D HN 0.297 nan 8.370 nan 0.000 0.502 19 G N 3.577 112.518 108.800 0.236 0.000 2.159 19 G HA2 -0.334 3.646 3.960 0.033 0.000 0.256 19 G HA3 -0.334 3.646 3.960 0.033 0.000 0.256 19 G C 0.228 175.229 174.900 0.169 0.000 0.977 19 G CA 0.163 45.356 45.100 0.156 0.000 0.652 19 G HN 0.609 nan 8.290 nan 0.000 0.531 20 Y N 2.423 122.832 120.300 0.181 0.000 2.650 20 Y HA 0.337 4.887 4.550 -0.000 0.000 0.331 20 Y C 1.356 177.339 175.900 0.138 0.000 1.165 20 Y CA 0.550 58.731 58.100 0.135 0.000 1.473 20 Y CB 0.416 38.934 38.460 0.097 0.000 1.224 20 Y HN 0.257 nan 8.280 nan 0.000 0.533 21 K N 4.370 124.461 120.400 -0.516 0.000 2.975 21 K HA -0.243 4.097 4.320 0.033 0.000 0.257 21 K C 0.879 177.398 176.600 -0.134 0.000 1.005 21 K CA 1.071 57.153 56.287 -0.342 0.000 0.738 21 K CB -2.019 30.270 32.500 -0.351 0.000 1.236 21 K HN 1.378 nan 8.250 nan 0.000 0.483 22 G N -1.849 106.904 108.800 -0.079 0.000 2.175 22 G HA2 -0.298 3.682 3.960 0.033 0.000 0.244 22 G HA3 -0.298 3.682 3.960 0.033 0.000 0.244 22 G C 0.049 174.908 174.900 -0.069 0.000 0.982 22 G CA 0.023 45.088 45.100 -0.059 0.000 0.641 22 G HN 0.250 nan 8.290 nan 0.000 0.527 23 V N 2.680 122.558 119.914 -0.059 0.000 2.333 23 V HA 0.589 4.729 4.120 0.033 0.000 0.274 23 V C 1.120 177.166 176.094 -0.080 0.000 1.028 23 V CA -0.146 62.007 62.300 -0.246 0.000 0.851 23 V CB 1.134 32.552 31.823 -0.675 0.000 1.000 23 V HN 0.903 nan 8.190 nan 0.000 0.456 24 S N 4.902 120.558 115.700 -0.073 0.000 2.576 24 S HA 0.170 4.660 4.470 0.033 0.000 0.272 24 S C 1.078 175.756 174.600 0.131 0.000 1.352 24 S CA -0.403 57.828 58.200 0.053 0.000 1.021 24 S CB 0.861 64.090 63.200 0.048 0.000 0.887 24 S HN 0.587 nan 8.310 nan 0.000 0.542 25 L N 2.349 123.702 121.223 0.217 0.000 2.013 25 L HA -0.058 4.302 4.340 0.033 0.000 0.212 25 L C 2.636 179.622 176.870 0.192 0.000 1.073 25 L CA 2.576 57.573 54.840 0.262 0.000 0.753 25 L CB -1.598 40.556 42.059 0.157 0.000 0.890 25 L HN 0.961 nan 8.230 nan 0.000 0.432 26 A N -0.754 122.149 122.820 0.139 0.000 1.933 26 A HA -0.226 4.113 4.320 0.033 0.000 0.218 26 A C 2.149 179.768 177.584 0.058 0.000 1.175 26 A CA 1.845 53.968 52.037 0.143 0.000 0.628 26 A CB -0.784 18.320 19.000 0.174 0.000 0.814 26 A HN 0.652 nan 8.150 nan 0.000 0.444 27 N N -0.921 117.791 118.700 0.020 0.000 2.120 27 N HA -0.188 4.572 4.740 0.033 0.000 0.188 27 N C 1.625 177.055 175.510 -0.133 0.000 1.024 27 N CA 1.553 54.584 53.050 -0.032 0.000 0.852 27 N CB -0.404 38.026 38.487 -0.094 0.000 1.003 27 N HN 0.778 nan 8.380 nan 0.000 0.424 28 W N 1.659 122.929 121.300 -0.049 0.000 2.363 28 W HA -0.008 4.665 4.660 0.022 0.000 0.296 28 W C 2.192 178.641 176.519 -0.117 0.000 1.212 28 W CA 0.132 57.418 57.345 -0.098 0.000 1.260 28 W CB -0.532 28.887 29.460 -0.068 0.000 1.131 28 W HN 0.022 nan 8.180 nan 0.000 0.530 29 L N -0.951 120.326 121.223 0.090 0.000 2.093 29 L HA -0.203 4.157 4.340 0.033 0.000 0.208 29 L C 2.522 179.231 176.870 -0.269 0.000 1.085 29 L CA 0.894 55.736 54.840 0.004 0.000 0.755 29 L CB -0.936 41.177 42.059 0.091 0.000 0.904 29 L HN 0.163 nan 8.230 nan 0.000 0.435 30 c N 0.031 118.270 118.600 -0.603 0.000 2.446 30 c HA -0.142 4.447 4.570 0.033 0.000 0.277 30 c C 2.781 176.824 174.090 -0.077 0.000 1.275 30 c CA 0.715 56.599 56.329 -0.742 0.000 1.727 30 c CB -0.637 41.575 42.510 -0.496 0.000 2.010 30 c HN 0.532 nan 8.230 nan 0.000 0.486 31 L N 1.196 122.442 121.223 0.038 0.000 1.994 31 L HA -0.117 4.243 4.340 0.033 0.000 0.208 31 L C 2.839 179.759 176.870 0.083 0.000 1.071 31 L CA 2.703 57.617 54.840 0.123 0.000 0.745 31 L CB -0.695 41.357 42.059 -0.013 0.000 0.892 31 L HN 0.605 nan 8.230 nan 0.000 0.431 32 T N -2.937 111.632 114.554 0.026 0.000 2.867 32 T HA -0.197 4.173 4.350 0.033 0.000 0.268 32 T C 1.816 176.508 174.700 -0.014 0.000 1.057 32 T CA 1.219 63.310 62.100 -0.015 0.000 1.136 32 T CB -0.246 68.553 68.868 -0.115 0.000 0.874 32 T HN 0.187 nan 8.240 nan 0.000 0.466 33 K N 0.628 120.960 120.400 -0.114 0.000 2.002 33 K HA -0.053 4.286 4.320 0.033 0.000 0.209 33 K C 1.795 178.105 176.600 -0.484 0.000 1.048 33 K CA 1.514 57.436 56.287 -0.609 0.000 0.930 33 K CB -0.743 31.427 32.500 -0.549 0.000 0.714 33 K HN 0.591 nan 8.250 nan 0.000 0.438 34 W N 1.148 122.331 121.300 -0.195 0.000 2.476 34 W HA 0.032 4.710 4.660 0.030 0.000 0.281 34 W C 2.109 178.577 176.519 -0.085 0.000 1.230 34 W CA 0.399 57.623 57.345 -0.201 0.000 1.287 34 W CB 0.182 29.484 29.460 -0.265 0.000 1.108 34 W HN 0.121 nan 8.180 nan 0.000 0.567 35 E N -0.323 119.982 120.200 0.176 0.000 2.047 35 E HA -0.136 4.234 4.350 0.033 0.000 0.191 35 E C 1.929 178.587 176.600 0.097 0.000 0.987 35 E CA 1.930 58.439 56.400 0.182 0.000 0.799 35 E CB -0.481 29.358 29.700 0.232 0.000 0.752 35 E HN 0.329 nan 8.360 nan 0.000 0.449 36 S N -1.822 113.887 115.700 0.016 0.000 2.817 36 S HA 0.134 4.624 4.470 0.033 0.000 0.262 36 S C 0.435 175.003 174.600 -0.055 0.000 1.051 36 S CA 0.235 58.441 58.200 0.010 0.000 1.185 36 S CB 0.633 63.858 63.200 0.040 0.000 1.152 36 S HN -0.032 nan 8.310 nan 0.000 0.653 37 S N 1.511 117.095 115.700 -0.193 0.000 3.581 37 S HA -0.204 4.285 4.470 0.033 0.000 0.354 37 S C -0.160 174.348 174.600 -0.152 0.000 1.059 37 S CA 0.873 58.884 58.200 -0.315 0.000 1.060 37 S CB -2.218 60.856 63.200 -0.209 0.000 0.908 37 S HN 0.960 nan 8.310 nan 0.000 0.475 38 Y N -2.642 117.627 120.300 -0.052 0.000 4.409 38 Y HA -0.209 4.362 4.550 0.036 0.000 0.228 38 Y C 0.525 176.471 175.900 0.078 0.000 1.108 38 Y CA 0.619 58.715 58.100 -0.007 0.000 1.955 38 Y CB -2.260 36.221 38.460 0.036 0.000 1.615 38 Y HN 0.702 nan 8.280 nan 0.000 0.665 39 N N 0.827 119.630 118.700 0.171 0.000 2.457 39 N HA 0.266 5.026 4.740 0.033 0.000 0.250 39 N C 1.056 176.648 175.510 0.136 0.000 0.982 39 N CA 0.485 53.618 53.050 0.137 0.000 0.941 39 N CB 1.095 39.629 38.487 0.077 0.000 1.120 39 N HN 0.231 nan 8.380 nan 0.000 0.505 40 T N 0.899 115.553 114.554 0.166 0.000 3.007 40 T HA -0.035 4.335 4.350 0.033 0.000 0.270 40 T C 0.857 175.641 174.700 0.139 0.000 1.107 40 T CA 1.142 63.337 62.100 0.158 0.000 1.118 40 T CB -0.092 68.888 68.868 0.186 0.000 0.889 40 T HN 0.483 nan 8.240 nan 0.000 0.506 41 K N 1.195 121.664 120.400 0.116 0.000 2.410 41 K HA 0.532 4.871 4.320 0.033 0.000 0.200 41 K C 0.631 177.295 176.600 0.106 0.000 1.023 41 K CA -0.219 56.136 56.287 0.114 0.000 1.149 41 K CB 0.379 32.930 32.500 0.085 0.000 0.859 41 K HN 0.442 nan 8.250 nan 0.000 0.514 42 A N 2.082 124.962 122.820 0.101 0.000 2.546 42 A HA 0.112 4.452 4.320 0.033 0.000 0.243 42 A C 0.451 178.078 177.584 0.071 0.000 1.063 42 A CA 0.353 52.438 52.037 0.079 0.000 0.757 42 A CB -0.109 18.937 19.000 0.076 0.000 0.991 42 A HN 0.289 nan 8.150 nan 0.000 0.503 43 T N 0.090 114.659 114.554 0.025 0.000 2.909 43 T HA 0.641 5.010 4.350 0.033 0.000 0.299 43 T C -0.949 173.732 174.700 -0.032 0.000 1.073 43 T CA -0.929 61.133 62.100 -0.063 0.000 0.999 43 T CB 1.644 70.444 68.868 -0.114 0.000 1.098 43 T HN 0.641 nan 8.240 nan 0.000 0.477 44 N N 0.798 119.466 118.700 -0.053 0.000 2.397 44 N HA 0.303 5.062 4.740 0.033 0.000 0.291 44 N C -1.891 173.643 175.510 0.041 0.000 1.065 44 N CA -0.770 52.292 53.050 0.021 0.000 0.884 44 N CB 1.644 40.158 38.487 0.045 0.000 1.551 44 N HN 0.833 nan 8.380 nan 0.000 0.487 45 Y N 3.099 123.375 120.300 -0.040 0.000 2.377 45 Y HA 0.326 4.896 4.550 0.033 0.000 0.330 45 Y C -0.060 175.844 175.900 0.006 0.000 1.108 45 Y CA -0.190 57.895 58.100 -0.026 0.000 1.308 45 Y CB 0.627 39.079 38.460 -0.014 0.000 1.216 45 Y HN 0.499 nan 8.280 nan 0.000 0.518 46 N N 8.525 126.881 118.700 -0.573 0.000 2.621 46 N HA 0.259 5.018 4.740 0.033 0.000 0.237 46 N C -2.234 172.818 175.510 -0.763 0.000 0.997 46 N CA -2.645 50.134 53.050 -0.451 0.000 0.918 46 N CB 1.374 39.743 38.487 -0.196 0.000 1.122 46 N HN 0.414 nan 8.380 nan 0.000 0.510 47 P HA -0.092 nan 4.420 nan 0.000 0.226 47 P C 1.058 178.248 177.300 -0.184 0.000 1.153 47 P CA 0.749 63.602 63.100 -0.413 0.000 0.777 47 P CB 0.239 31.898 31.700 -0.067 0.000 0.794 48 S N 0.549 116.164 115.700 -0.142 0.000 2.399 48 S HA -0.095 4.395 4.470 0.033 0.000 0.231 48 S C 1.824 176.391 174.600 -0.055 0.000 1.022 48 S CA 1.582 59.746 58.200 -0.061 0.000 0.983 48 S CB -1.287 61.897 63.200 -0.026 0.000 0.803 48 S HN 0.318 nan 8.310 nan 0.000 0.480 49 S N -0.132 115.513 115.700 -0.092 0.000 2.730 49 S HA 0.363 4.853 4.470 0.033 0.000 0.244 49 S C -0.075 174.468 174.600 -0.094 0.000 1.022 49 S CA -0.271 57.883 58.200 -0.077 0.000 1.014 49 S CB -0.454 62.714 63.200 -0.053 0.000 0.963 49 S HN 0.496 nan 8.310 nan 0.000 0.540 50 E N 1.513 121.634 120.200 -0.132 0.000 2.228 50 E HA -0.185 4.185 4.350 0.033 0.000 0.213 50 E C -0.123 176.495 176.600 0.031 0.000 1.282 50 E CA 0.733 57.117 56.400 -0.026 0.000 0.707 50 E CB -1.908 27.845 29.700 0.089 0.000 1.150 50 E HN 0.856 nan 8.360 nan 0.000 0.362 51 S N -1.540 114.095 115.700 -0.108 0.000 2.740 51 S HA 0.778 5.268 4.470 0.033 0.000 0.300 51 S C -0.170 174.442 174.600 0.020 0.000 1.147 51 S CA -0.792 57.414 58.200 0.009 0.000 0.871 51 S CB 2.771 65.961 63.200 -0.018 0.000 1.173 51 S HN 0.018 nan 8.310 nan 0.000 0.510 52 T N 1.480 116.088 114.554 0.090 0.000 2.893 52 T HA 0.555 4.924 4.350 0.033 0.000 0.293 52 T C -1.811 172.839 174.700 -0.083 0.000 1.027 52 T CA -0.663 61.404 62.100 -0.055 0.000 0.988 52 T CB 1.401 70.129 68.868 -0.234 0.000 1.043 52 T HN 0.597 nan 8.240 nan 0.000 0.461 53 D N 1.641 121.968 120.400 -0.122 0.000 2.198 53 D HA 0.393 5.053 4.640 0.033 0.000 0.245 53 D C -0.902 175.328 176.300 -0.117 0.000 1.079 53 D CA 0.034 54.050 54.000 0.027 0.000 0.854 53 D CB 0.941 41.800 40.800 0.099 0.000 1.148 53 D HN 0.419 nan 8.370 nan 0.000 0.456 54 Y N 0.458 120.875 120.300 0.194 0.000 2.376 54 Y HA 0.504 5.073 4.550 0.032 0.000 0.340 54 Y C 1.165 177.179 175.900 0.191 0.000 0.965 54 Y CA -0.324 57.881 58.100 0.175 0.000 1.078 54 Y CB 2.099 40.657 38.460 0.164 0.000 1.193 54 Y HN 0.640 nan 8.280 nan 0.000 0.452 55 G N 1.901 110.883 108.800 0.302 0.000 2.693 55 G HA2 -0.282 3.698 3.960 0.033 0.000 0.226 55 G HA3 -0.282 3.698 3.960 0.033 0.000 0.226 55 G C 0.772 175.775 174.900 0.172 0.000 1.354 55 G CA -0.107 45.135 45.100 0.236 0.000 0.873 55 G HN 1.133 nan 8.290 nan 0.000 0.562 56 I N -3.159 117.458 120.570 0.078 0.000 2.454 56 I HA 0.171 4.361 4.170 0.033 0.000 0.254 56 I C 2.155 178.152 176.117 -0.199 0.000 1.156 56 I CA 1.900 63.134 61.300 -0.111 0.000 1.433 56 I CB -0.279 37.527 38.000 -0.323 0.000 1.082 56 I HN 0.282 nan 8.210 nan 0.000 0.432 57 F N 1.013 121.070 119.950 0.179 0.000 2.727 57 F HA 0.254 4.799 4.527 0.029 0.000 0.302 57 F C 0.660 176.723 175.800 0.438 0.000 1.097 57 F CA -0.259 57.910 58.000 0.282 0.000 1.330 57 F CB 0.073 39.254 39.000 0.303 0.000 1.084 57 F HN 0.013 nan 8.300 nan 0.000 0.578 58 Q N 1.186 121.247 119.800 0.434 0.000 2.443 58 Q HA -0.207 4.153 4.340 0.033 0.000 0.337 58 Q C -0.308 175.923 176.000 0.386 0.000 1.401 58 Q CA 0.634 56.655 55.803 0.362 0.000 0.943 58 Q CB -1.897 27.027 28.738 0.312 0.000 1.177 58 Q HN 0.492 nan 8.270 nan 0.000 0.394 59 I N 1.100 121.917 120.570 0.412 0.000 2.496 59 I HA 0.079 4.269 4.170 0.033 0.000 0.285 59 I C 1.243 177.629 176.117 0.448 0.000 1.080 59 I CA 0.012 61.531 61.300 0.364 0.000 1.404 59 I CB 0.620 38.810 38.000 0.317 0.000 1.403 59 I HN 0.154 nan 8.210 nan 0.000 0.539 60 N N 3.812 122.820 118.700 0.514 0.000 2.499 60 N HA 0.039 4.799 4.740 0.033 0.000 0.281 60 N C 0.951 176.727 175.510 0.443 0.000 1.098 60 N CA -0.150 53.178 53.050 0.464 0.000 0.979 60 N CB 1.413 40.160 38.487 0.432 0.000 1.121 60 N HN 0.704 nan 8.380 nan 0.000 0.466 61 S N 2.960 118.865 115.700 0.342 0.000 2.481 61 S HA -0.088 4.402 4.470 0.033 0.000 0.231 61 S C 1.598 176.209 174.600 0.018 0.000 0.996 61 S CA 0.562 58.902 58.200 0.234 0.000 0.942 61 S CB 0.009 63.400 63.200 0.318 0.000 0.768 61 S HN 0.705 nan 8.310 nan 0.000 0.520 62 K N -0.145 120.189 120.400 -0.110 0.000 2.148 62 K HA -0.055 4.285 4.320 0.033 0.000 0.204 62 K C 1.003 177.144 176.600 -0.765 0.000 1.050 62 K CA 1.416 57.396 56.287 -0.511 0.000 0.942 62 K CB -0.091 31.956 32.500 -0.755 0.000 0.724 62 K HN 0.640 nan 8.250 nan 0.000 0.446 63 W N -2.240 118.882 121.300 -0.297 0.000 2.968 63 W HA 0.199 4.879 4.660 0.033 0.000 0.253 63 W C 0.998 177.116 176.519 -0.668 0.000 1.150 63 W CA -0.688 56.230 57.345 -0.712 0.000 1.463 63 W CB 0.127 28.756 29.460 -1.385 0.000 0.906 63 W HN 0.021 nan 8.180 nan 0.000 0.650 64 W N -0.442 121.015 121.300 0.263 0.000 2.865 64 W HA 0.308 4.991 4.660 0.039 0.000 0.300 64 W C 0.470 177.064 176.519 0.124 0.000 1.096 64 W CA -0.215 57.250 57.345 0.199 0.000 1.524 64 W CB 0.155 29.727 29.460 0.186 0.000 0.991 64 W HN -0.313 nan 8.180 nan 0.000 0.571 65 c N 0.405 119.165 118.600 0.267 0.000 3.173 65 c HA 0.571 5.160 4.570 0.033 0.000 0.310 65 c C -0.456 173.668 174.090 0.058 0.000 1.306 65 c CA -1.291 55.122 56.329 0.140 0.000 1.426 65 c CB 0.822 43.388 42.510 0.093 0.000 1.800 65 c HN 0.300 nan 8.230 nan 0.000 0.470 66 N N 0.582 119.289 118.700 0.012 0.000 2.426 66 N HA 0.373 5.132 4.740 0.033 0.000 0.275 66 N C -0.697 174.788 175.510 -0.043 0.000 1.019 66 N CA -0.097 52.946 53.050 -0.011 0.000 0.941 66 N CB 1.667 40.148 38.487 -0.011 0.000 1.123 66 N HN 0.924 nan 8.380 nan 0.000 0.486 67 D N 1.159 121.551 120.400 -0.014 0.000 2.520 67 D HA 0.156 4.816 4.640 0.033 0.000 0.223 67 D C 1.207 177.524 176.300 0.028 0.000 1.186 67 D CA 0.274 54.274 54.000 0.001 0.000 0.821 67 D CB -0.122 40.716 40.800 0.064 0.000 1.072 67 D HN 0.790 nan 8.370 nan 0.000 0.518 68 G N 2.393 111.201 108.800 0.013 0.000 2.609 68 G HA2 -0.491 3.489 3.960 0.033 0.000 0.235 68 G HA3 -0.491 3.489 3.960 0.033 0.000 0.235 68 G C 1.199 176.109 174.900 0.017 0.000 1.177 68 G CA 0.834 45.939 45.100 0.009 0.000 0.707 68 G HN 0.616 nan 8.290 nan 0.000 0.513 69 K N 0.529 120.954 120.400 0.041 0.000 2.418 69 K HA 0.246 4.586 4.320 0.033 0.000 0.195 69 K C 0.401 177.030 176.600 0.048 0.000 1.035 69 K CA 1.103 57.417 56.287 0.046 0.000 1.003 69 K CB 0.012 32.550 32.500 0.063 0.000 0.793 69 K HN 0.324 nan 8.250 nan 0.000 0.494 70 T N 5.026 119.606 114.554 0.044 0.000 2.761 70 T HA 0.201 4.571 4.350 0.033 0.000 0.296 70 T C -2.344 172.340 174.700 -0.026 0.000 0.934 70 T CA -1.358 60.755 62.100 0.023 0.000 1.091 70 T CB 1.163 70.040 68.868 0.015 0.000 0.896 70 T HN 0.200 nan 8.240 nan 0.000 0.515 71 P HA 0.201 nan 4.420 nan 0.000 0.274 71 P C -0.308 176.928 177.300 -0.107 0.000 1.231 71 P CA -0.465 62.603 63.100 -0.053 0.000 0.790 71 P CB 0.186 31.866 31.700 -0.033 0.000 0.951 72 N N -1.672 116.961 118.700 -0.112 0.000 2.725 72 N HA -0.096 4.664 4.740 0.033 0.000 0.251 72 N C -0.399 174.957 175.510 -0.257 0.000 1.031 72 N CA 0.365 53.320 53.050 -0.157 0.000 0.720 72 N CB -1.405 36.992 38.487 -0.150 0.000 0.930 72 N HN 0.663 nan 8.380 nan 0.000 0.543 73 A N -0.297 122.390 122.820 -0.222 0.000 2.380 73 A HA 0.881 5.221 4.320 0.033 0.000 0.315 73 A C 0.257 177.710 177.584 -0.219 0.000 1.101 73 A CA -0.369 51.498 52.037 -0.283 0.000 0.771 73 A CB 1.569 20.450 19.000 -0.197 0.000 1.287 73 A HN 0.434 nan 8.150 nan 0.000 0.436 74 V N -1.742 118.026 119.914 -0.244 0.000 3.164 74 V HA 0.853 4.992 4.120 0.033 0.000 0.313 74 V C -1.094 174.961 176.094 -0.065 0.000 1.188 74 V CA -0.654 61.570 62.300 -0.126 0.000 1.058 74 V CB 2.109 33.876 31.823 -0.094 0.000 1.110 74 V HN 0.784 nan 8.190 nan 0.000 0.453 75 D N -0.121 120.287 120.400 0.015 0.000 2.443 75 D HA 0.442 5.101 4.640 0.033 0.000 0.281 75 D C 0.996 177.416 176.300 0.200 0.000 1.210 75 D CA 0.328 54.382 54.000 0.091 0.000 0.875 75 D CB 0.833 41.670 40.800 0.062 0.000 1.125 75 D HN 0.843 nan 8.370 nan 0.000 0.503 76 G N 0.518 109.447 108.800 0.215 0.000 2.422 76 G HA2 -0.192 3.788 3.960 0.033 0.000 0.218 76 G HA3 -0.192 3.788 3.960 0.033 0.000 0.218 76 G C 1.360 176.350 174.900 0.151 0.000 1.140 76 G CA 0.568 45.842 45.100 0.291 0.000 0.775 76 G HN 0.567 nan 8.290 nan 0.000 0.545 77 c N 0.060 118.780 118.600 0.200 0.000 2.697 77 c HA 0.293 4.882 4.570 0.033 0.000 0.267 77 c C 0.841 174.926 174.090 -0.008 0.000 1.278 77 c CA -0.335 55.975 56.329 -0.032 0.000 1.708 77 c CB -1.623 40.940 42.510 0.088 0.000 1.860 77 c HN 0.727 nan 8.230 nan 0.000 0.589 78 H N -1.255 117.816 119.070 0.001 0.000 2.748 78 H HA -0.135 4.442 4.556 0.035 0.000 0.322 78 H C -0.294 175.030 175.328 -0.007 0.000 1.208 78 H CA 0.295 56.336 56.048 -0.011 0.000 1.151 78 H CB -1.410 28.333 29.762 -0.031 0.000 1.505 78 H HN 0.385 nan 8.280 nan 0.000 0.429 79 V N 0.642 120.625 119.914 0.114 0.000 3.012 79 V HA 0.405 4.545 4.120 0.033 0.000 0.307 79 V C -0.259 175.848 176.094 0.023 0.000 1.166 79 V CA -0.124 62.210 62.300 0.056 0.000 0.974 79 V CB 2.358 34.210 31.823 0.047 0.000 1.040 79 V HN 0.354 nan 8.190 nan 0.000 0.428 80 S N 3.919 119.615 115.700 -0.007 0.000 2.549 80 S HA 0.056 4.546 4.470 0.033 0.000 0.283 80 S C 1.323 175.862 174.600 -0.101 0.000 1.320 80 S CA 0.298 58.470 58.200 -0.048 0.000 1.058 80 S CB 0.542 63.717 63.200 -0.042 0.000 0.882 80 S HN 0.965 nan 8.310 nan 0.000 0.498 81 c N 3.739 122.208 118.600 -0.218 0.000 2.411 81 c HA -0.045 4.544 4.570 0.033 0.000 0.279 81 c C 3.073 176.916 174.090 -0.412 0.000 1.288 81 c CA 1.110 57.155 56.329 -0.474 0.000 1.764 81 c CB -1.837 40.011 42.510 -1.103 0.000 1.974 81 c HN 1.016 nan 8.230 nan 0.000 0.498 82 S N 0.654 116.205 115.700 -0.249 0.000 2.383 82 S HA -0.200 4.290 4.470 0.033 0.000 0.229 82 S C 1.700 176.287 174.600 -0.021 0.000 1.030 82 S CA 1.643 59.791 58.200 -0.087 0.000 1.002 82 S CB -0.321 62.858 63.200 -0.035 0.000 0.829 82 S HN 0.732 nan 8.310 nan 0.000 0.467 83 E N 0.321 120.506 120.200 -0.026 0.000 2.338 83 E HA 0.010 4.380 4.350 0.033 0.000 0.197 83 E C 1.414 178.039 176.600 0.041 0.000 1.007 83 E CA 0.604 57.011 56.400 0.011 0.000 0.849 83 E CB -0.137 29.568 29.700 0.008 0.000 0.774 83 E HN 0.537 nan 8.360 nan 0.000 0.506 84 L N 0.174 121.425 121.223 0.046 0.000 2.627 84 L HA 0.118 4.478 4.340 0.033 0.000 0.233 84 L C 1.598 178.564 176.870 0.160 0.000 1.144 84 L CA 0.243 55.152 54.840 0.115 0.000 0.892 84 L CB 0.006 42.152 42.059 0.146 0.000 1.039 84 L HN 0.165 nan 8.230 nan 0.000 0.442 85 M N -1.534 118.144 119.600 0.130 0.000 2.416 85 M HA 0.187 4.687 4.480 0.033 0.000 0.337 85 M C -0.009 176.358 176.300 0.112 0.000 1.074 85 M CA -0.033 55.355 55.300 0.147 0.000 0.968 85 M CB 0.923 33.627 32.600 0.173 0.000 1.472 85 M HN 0.033 nan 8.290 nan 0.000 0.539 86 E N 1.335 121.592 120.200 0.095 0.000 2.390 86 E HA 0.074 4.444 4.350 0.033 0.000 0.261 86 E C 0.364 177.020 176.600 0.092 0.000 1.076 86 E CA 0.041 56.486 56.400 0.076 0.000 0.905 86 E CB 0.658 30.393 29.700 0.058 0.000 0.984 86 E HN 0.198 nan 8.360 nan 0.000 0.427 87 N N 1.166 119.904 118.700 0.062 0.000 2.205 87 N HA -0.141 4.619 4.740 0.033 0.000 0.186 87 N C 0.265 175.835 175.510 0.101 0.000 1.015 87 N CA 0.921 54.000 53.050 0.048 0.000 0.862 87 N CB 0.021 38.499 38.487 -0.014 0.000 0.986 87 N HN 0.438 nan 8.380 nan 0.000 0.429 88 D N 1.190 121.642 120.400 0.087 0.000 2.336 88 D HA 0.037 4.697 4.640 0.033 0.000 0.249 88 D C 1.185 177.552 176.300 0.110 0.000 1.213 88 D CA -0.318 53.742 54.000 0.100 0.000 0.870 88 D CB 0.689 41.521 40.800 0.055 0.000 1.076 88 D HN 0.234 nan 8.370 nan 0.000 0.483 89 I N 1.196 121.848 120.570 0.136 0.000 3.680 89 I HA 0.134 4.324 4.170 0.033 0.000 0.306 89 I C 1.635 177.784 176.117 0.053 0.000 1.260 89 I CA -0.338 61.020 61.300 0.098 0.000 1.201 89 I CB 0.037 38.058 38.000 0.035 0.000 1.009 89 I HN 0.205 nan 8.210 nan 0.000 0.467 90 A N 2.683 125.521 122.820 0.029 0.000 1.883 90 A HA -0.214 4.126 4.320 0.033 0.000 0.217 90 A C 2.407 179.977 177.584 -0.023 0.000 1.186 90 A CA 1.976 54.006 52.037 -0.011 0.000 0.624 90 A CB -0.442 18.552 19.000 -0.011 0.000 0.822 90 A HN 0.535 nan 8.150 nan 0.000 0.444 91 K N -0.364 120.037 120.400 0.003 0.000 2.097 91 K HA 0.059 4.399 4.320 0.033 0.000 0.205 91 K C 2.303 178.902 176.600 -0.001 0.000 1.050 91 K CA 0.956 57.240 56.287 -0.005 0.000 0.938 91 K CB -0.326 32.182 32.500 0.013 0.000 0.718 91 K HN 0.434 nan 8.250 nan 0.000 0.442 92 A N 1.172 124.028 122.820 0.059 0.000 1.883 92 A HA -0.150 4.190 4.320 0.033 0.000 0.217 92 A C 2.398 179.959 177.584 -0.038 0.000 1.186 92 A CA 1.578 53.693 52.037 0.131 0.000 0.624 92 A CB -0.801 18.381 19.000 0.302 0.000 0.822 92 A HN 0.071 nan 8.150 nan 0.000 0.444 93 V N -0.187 119.696 119.914 -0.053 0.000 2.343 93 V HA -0.255 3.885 4.120 0.033 0.000 0.247 93 V C 3.060 178.913 176.094 -0.403 0.000 1.051 93 V CA 1.950 64.064 62.300 -0.311 0.000 1.036 93 V CB -1.236 30.456 31.823 -0.219 0.000 0.654 93 V HN 0.635 nan 8.190 nan 0.000 0.451 94 A N -1.181 121.491 122.820 -0.247 0.000 1.908 94 A HA -0.303 4.036 4.320 0.033 0.000 0.218 94 A C 2.420 179.882 177.584 -0.204 0.000 1.181 94 A CA 2.194 54.099 52.037 -0.221 0.000 0.627 94 A CB -1.194 17.726 19.000 -0.134 0.000 0.818 94 A HN 0.609 nan 8.150 nan 0.000 0.445 95 c N -0.859 117.637 118.600 -0.173 0.000 2.446 95 c HA 0.152 4.742 4.570 0.033 0.000 0.277 95 c C 3.185 177.142 174.090 -0.223 0.000 1.275 95 c CA 1.031 57.285 56.329 -0.126 0.000 1.727 95 c CB -1.340 41.141 42.510 -0.048 0.000 2.010 95 c HN 0.683 nan 8.230 nan 0.000 0.486 96 A N 0.410 122.980 122.820 -0.416 0.000 1.940 96 A HA -0.220 4.120 4.320 0.033 0.000 0.219 96 A C 2.192 179.606 177.584 -0.283 0.000 1.176 96 A CA 2.000 53.751 52.037 -0.477 0.000 0.631 96 A CB -0.594 17.563 19.000 -1.405 0.000 0.814 96 A HN 0.770 nan 8.150 nan 0.000 0.446 97 K N -1.609 118.546 120.400 -0.409 0.000 2.057 97 K HA -0.193 4.147 4.320 0.033 0.000 0.207 97 K C 2.105 178.703 176.600 -0.004 0.000 1.049 97 K CA 1.638 57.735 56.287 -0.317 0.000 0.931 97 K CB -0.341 31.776 32.500 -0.639 0.000 0.714 97 K HN 0.734 nan 8.250 nan 0.000 0.440 98 H N 1.102 120.086 119.070 -0.143 0.000 2.321 98 H HA -0.055 4.519 4.556 0.030 0.000 0.300 98 H C 1.803 177.035 175.328 -0.160 0.000 1.087 98 H CA 1.810 57.801 56.048 -0.095 0.000 1.319 98 H CB -0.138 29.568 29.762 -0.095 0.000 1.379 98 H HN 0.073 nan 8.280 nan 0.000 0.501 99 I N -0.753 119.562 120.570 -0.424 0.000 2.163 99 I HA -0.256 3.933 4.170 0.033 0.000 0.243 99 I C 2.555 178.466 176.117 -0.344 0.000 1.085 99 I CA 1.358 62.196 61.300 -0.770 0.000 1.347 99 I CB -0.372 36.976 38.000 -1.086 0.000 1.044 99 I HN 0.227 nan 8.210 nan 0.000 0.408 100 V N -0.108 119.812 119.914 0.010 0.000 2.515 100 V HA -0.231 3.908 4.120 0.033 0.000 0.250 100 V C 2.475 178.598 176.094 0.050 0.000 1.058 100 V CA 2.223 64.628 62.300 0.175 0.000 1.064 100 V CB -0.004 32.095 31.823 0.461 0.000 0.675 100 V HN 0.390 nan 8.190 nan 0.000 0.461 101 S N -0.414 115.305 115.700 0.033 0.000 2.368 101 S HA -0.130 4.360 4.470 0.033 0.000 0.224 101 S C 1.856 176.407 174.600 -0.081 0.000 1.029 101 S CA 1.310 59.504 58.200 -0.011 0.000 0.988 101 S CB -0.212 63.008 63.200 0.033 0.000 0.838 101 S HN 0.646 nan 8.310 nan 0.000 0.462 102 E N 0.741 120.840 120.200 -0.167 0.000 2.076 102 E HA 0.013 4.383 4.350 0.033 0.000 0.190 102 E C 1.674 178.222 176.600 -0.085 0.000 0.979 102 E CA 0.881 57.197 56.400 -0.139 0.000 0.807 102 E CB -0.028 29.563 29.700 -0.183 0.000 0.761 102 E HN 0.412 nan 8.360 nan 0.000 0.454 103 Q N -0.897 118.839 119.800 -0.106 0.000 2.185 103 Q HA 0.245 4.604 4.340 0.033 0.000 0.234 103 Q C 0.634 176.583 176.000 -0.085 0.000 0.819 103 Q CA 0.509 56.255 55.803 -0.093 0.000 0.961 103 Q CB 1.907 30.581 28.738 -0.106 0.000 1.140 103 Q HN 0.225 nan 8.270 nan 0.000 0.492 104 G N 1.628 110.387 108.800 -0.069 0.000 2.795 104 G HA2 -0.264 3.716 3.960 0.033 0.000 0.664 104 G HA3 -0.264 3.716 3.960 0.033 0.000 0.664 104 G C 0.339 175.219 174.900 -0.034 0.000 1.381 104 G CA -0.155 44.911 45.100 -0.056 0.000 0.853 104 G HN 0.175 nan 8.290 nan 0.000 0.545 105 I N 0.915 121.397 120.570 -0.147 0.000 2.614 105 I HA -0.021 4.168 4.170 0.033 0.000 0.258 105 I C 2.933 178.954 176.117 -0.160 0.000 1.189 105 I CA 2.802 63.910 61.300 -0.320 0.000 1.462 105 I CB -0.364 37.060 38.000 -0.960 0.000 1.092 105 I HN 1.002 nan 8.210 nan 0.000 0.442 106 T N -1.866 112.658 114.554 -0.049 0.000 3.163 106 T HA 0.076 4.446 4.350 0.033 0.000 0.260 106 T C 1.877 176.639 174.700 0.103 0.000 1.156 106 T CA 0.619 62.802 62.100 0.138 0.000 1.072 106 T CB -0.699 68.240 68.868 0.119 0.000 0.937 106 T HN 0.307 nan 8.240 nan 0.000 0.528 107 A N 0.919 123.744 122.820 0.007 0.000 2.019 107 A HA 0.055 4.394 4.320 0.033 0.000 0.219 107 A C 1.043 178.512 177.584 -0.191 0.000 1.164 107 A CA 0.178 52.096 52.037 -0.199 0.000 0.644 107 A CB -0.538 18.144 19.000 -0.531 0.000 0.805 107 A HN 0.754 nan 8.150 nan 0.000 0.449 108 W N 0.340 121.681 121.300 0.069 0.000 2.317 108 W HA 0.376 5.057 4.660 0.035 0.000 0.327 108 W C 0.566 177.210 176.519 0.208 0.000 1.036 108 W CA -0.800 56.636 57.345 0.152 0.000 1.419 108 W CB 1.017 30.586 29.460 0.181 0.000 1.253 108 W HN -0.015 nan 8.180 nan 0.000 0.392 109 V N 3.616 123.711 119.914 0.302 0.000 2.392 109 V HA -0.341 3.799 4.120 0.033 0.000 0.249 109 V C 2.329 178.559 176.094 0.227 0.000 1.059 109 V CA 2.587 65.018 62.300 0.219 0.000 1.051 109 V CB -0.927 30.976 31.823 0.134 0.000 0.658 109 V HN 0.685 nan 8.190 nan 0.000 0.455 110 A N -0.942 122.065 122.820 0.311 0.000 1.940 110 A HA -0.295 4.045 4.320 0.033 0.000 0.219 110 A C 1.952 179.695 177.584 0.265 0.000 1.176 110 A CA 2.011 54.239 52.037 0.319 0.000 0.631 110 A CB -0.886 18.345 19.000 0.384 0.000 0.814 110 A HN 0.763 nan 8.150 nan 0.000 0.446 111 W N 0.891 122.283 121.300 0.154 0.000 2.358 111 W HA -0.160 4.522 4.660 0.037 0.000 0.303 111 W C 2.022 178.544 176.519 0.005 0.000 1.208 111 W CA 2.094 59.470 57.345 0.051 0.000 1.274 111 W CB -0.035 29.444 29.460 0.032 0.000 1.138 111 W HN 0.252 nan 8.180 nan 0.000 0.515 112 K N -0.183 120.301 120.400 0.140 0.000 2.097 112 K HA -0.143 4.197 4.320 0.033 0.000 0.206 112 K C 2.123 178.564 176.600 -0.266 0.000 1.049 112 K CA 1.883 58.106 56.287 -0.106 0.000 0.933 112 K CB -0.525 32.032 32.500 0.094 0.000 0.717 112 K HN 0.020 nan 8.250 nan 0.000 0.442 113 S N -0.392 115.153 115.700 -0.259 0.000 2.446 113 S HA -0.005 4.485 4.470 0.033 0.000 0.225 113 S C 1.317 175.480 174.600 -0.728 0.000 1.016 113 S CA 0.550 58.476 58.200 -0.456 0.000 0.943 113 S CB 0.014 62.900 63.200 -0.523 0.000 0.786 113 S HN 0.345 nan 8.310 nan 0.000 0.508 114 H N -1.828 116.896 119.070 -0.578 0.000 3.058 114 H HA 0.347 4.922 4.556 0.032 0.000 0.258 114 H C 1.088 175.760 175.328 -1.092 0.000 1.015 114 H CA 0.217 55.663 56.048 -1.004 0.000 1.210 114 H CB 0.403 29.232 29.762 -1.555 0.000 1.481 114 H HN 0.382 nan 8.280 nan 0.000 0.492 115 c N -0.202 117.993 118.600 -0.676 0.000 2.683 115 c HA 0.200 4.790 4.570 0.033 0.000 0.491 115 c C 1.394 175.141 174.090 -0.573 0.000 1.342 115 c CA -0.422 55.556 56.329 -0.586 0.000 2.476 115 c CB 0.729 42.887 42.510 -0.586 0.000 3.150 115 c HN 0.243 nan 8.230 nan 0.000 0.551 116 R N 2.301 122.117 120.500 -1.140 0.000 2.585 116 R HA 0.012 4.372 4.340 0.033 0.000 0.275 116 R C -0.252 175.863 176.300 -0.309 0.000 1.018 116 R CA 1.231 56.753 56.100 -0.963 0.000 1.072 116 R CB -0.025 29.591 30.300 -1.140 0.000 0.953 116 R HN 0.497 nan 8.270 nan 0.000 0.419 117 D N 1.062 121.339 120.400 -0.206 0.000 3.012 117 D HA -0.199 4.460 4.640 0.033 0.000 0.222 117 D C -0.935 175.177 176.300 -0.314 0.000 1.167 117 D CA 1.353 55.231 54.000 -0.202 0.000 0.854 117 D CB -1.220 39.437 40.800 -0.238 0.000 1.107 117 D HN 0.614 nan 8.370 nan 0.000 0.421 118 H N -0.192 118.793 119.070 -0.142 0.000 2.621 118 H HA 0.418 4.993 4.556 0.032 0.000 0.360 118 H C -0.165 175.153 175.328 -0.017 0.000 1.163 118 H CA -0.870 55.135 56.048 -0.073 0.000 1.194 118 H CB 1.319 31.038 29.762 -0.071 0.000 1.649 118 H HN -0.166 nan 8.280 nan 0.000 0.532 119 D N 1.766 122.242 120.400 0.128 0.000 2.339 119 D HA 0.041 4.700 4.640 0.033 0.000 0.256 119 D C 0.714 177.119 176.300 0.174 0.000 1.214 119 D CA -0.310 53.758 54.000 0.114 0.000 0.877 119 D CB 0.807 41.653 40.800 0.078 0.000 1.111 119 D HN 0.369 nan 8.370 nan 0.000 0.478 120 V N 1.550 121.577 119.914 0.188 0.000 3.483 120 V HA 0.079 4.218 4.120 0.033 0.000 0.301 120 V C 1.787 178.060 176.094 0.299 0.000 1.389 120 V CA 0.521 63.000 62.300 0.299 0.000 1.101 120 V CB -0.676 31.291 31.823 0.240 0.000 0.971 120 V HN 0.530 nan 8.190 nan 0.000 0.434 121 S N 2.454 118.261 115.700 0.178 0.000 2.402 121 S HA -0.277 4.213 4.470 0.033 0.000 0.233 121 S C 2.079 176.749 174.600 0.117 0.000 1.030 121 S CA 2.025 60.305 58.200 0.133 0.000 1.003 121 S CB -1.144 62.107 63.200 0.085 0.000 0.813 121 S HN 1.093 nan 8.310 nan 0.000 0.477 122 S N 0.391 116.139 115.700 0.080 0.000 2.442 122 S HA -0.098 4.392 4.470 0.033 0.000 0.236 122 S C 1.537 176.089 174.600 -0.079 0.000 1.007 122 S CA 0.719 58.903 58.200 -0.028 0.000 0.965 122 S CB -1.064 62.073 63.200 -0.104 0.000 0.773 122 S HN 0.612 nan 8.310 nan 0.000 0.504 123 Y N 2.033 122.379 120.300 0.076 0.000 2.403 123 Y HA -0.014 4.555 4.550 0.032 0.000 0.291 123 Y C 2.437 178.376 175.900 0.066 0.000 1.143 123 Y CA 1.077 59.230 58.100 0.087 0.000 1.257 123 Y CB -0.191 38.338 38.460 0.116 0.000 0.984 123 Y HN 0.416 nan 8.280 nan 0.000 0.550 124 V N -2.429 117.582 119.914 0.162 0.000 3.542 124 V HA 0.116 4.255 4.120 0.033 0.000 0.296 124 V C 0.395 176.522 176.094 0.056 0.000 1.364 124 V CA -0.307 62.054 62.300 0.102 0.000 1.118 124 V CB -0.470 31.411 31.823 0.096 0.000 0.972 124 V HN 0.175 nan 8.190 nan 0.000 0.430 125 E N 1.575 121.796 120.200 0.035 0.000 2.480 125 E HA 0.341 4.710 4.350 0.033 0.000 0.258 125 E C 1.391 177.998 176.600 0.012 0.000 0.984 125 E CA 0.934 57.342 56.400 0.014 0.000 0.930 125 E CB 0.116 29.811 29.700 -0.009 0.000 0.936 125 E HN 0.795 nan 8.360 nan 0.000 0.466 126 G N 3.383 112.191 108.800 0.013 0.000 2.162 126 G HA2 -0.303 3.677 3.960 0.033 0.000 0.260 126 G HA3 -0.303 3.677 3.960 0.033 0.000 0.260 126 G C 0.085 174.993 174.900 0.014 0.000 0.976 126 G CA 0.169 45.276 45.100 0.011 0.000 0.655 126 G HN 0.618 nan 8.290 nan 0.000 0.533 127 c N 1.434 120.047 118.600 0.020 0.000 2.350 127 c HA 0.655 5.244 4.570 0.033 0.000 0.348 127 c C 0.929 175.030 174.090 0.019 0.000 1.260 127 c CA -0.274 56.067 56.329 0.020 0.000 1.966 127 c CB 0.837 43.362 42.510 0.026 0.000 2.380 127 c HN 0.468 nan 8.230 nan 0.000 0.535 128 T N 5.059 119.622 114.554 0.015 0.000 2.737 128 T HA 0.504 4.873 4.350 0.033 0.000 0.296 128 T C -0.074 174.635 174.700 0.014 0.000 0.922 128 T CA 0.229 62.337 62.100 0.014 0.000 1.079 128 T CB -0.034 68.841 68.868 0.011 0.000 0.892 128 T HN 0.412 nan 8.240 nan 0.000 0.514 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.360 4.340 0.033 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502