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 3kxy_1_I DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP CAS 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 D N 0.517 120.918 120.400 0.002 0.000 2.383 2 D HA 0.369 5.007 4.640 -0.002 0.000 0.248 2 D C 0.517 176.818 176.300 0.003 0.000 1.170 2 D CA -0.672 53.329 54.000 0.003 0.000 0.977 2 D CB 0.861 41.663 40.800 0.003 0.000 1.120 2 D HN 0.499 nan 8.370 nan 0.000 0.481 3 L N 0.129 121.354 121.223 0.004 0.000 2.156 3 L HA -0.033 4.305 4.340 -0.002 0.000 0.208 3 L C 1.913 178.784 176.870 0.001 0.000 1.095 3 L CA 1.743 56.586 54.840 0.004 0.000 0.770 3 L CB -0.951 41.113 42.059 0.008 0.000 0.914 3 L HN 0.623 nan 8.230 nan 0.000 0.439 4 T N -1.602 112.953 114.554 0.002 0.000 2.746 4 T HA -0.194 4.155 4.350 -0.002 0.000 0.267 4 T C 2.065 176.762 174.700 -0.004 0.000 1.039 4 T CA 1.633 63.733 62.100 -0.000 0.000 1.142 4 T CB -0.348 68.521 68.868 0.002 0.000 0.866 4 T HN 0.418 nan 8.240 nan 0.000 0.444 5 S N 0.501 116.199 115.700 -0.003 0.000 2.383 5 S HA -0.058 4.411 4.470 -0.002 0.000 0.227 5 S C 1.986 176.581 174.600 -0.009 0.000 1.026 5 S CA 0.985 59.182 58.200 -0.005 0.000 0.981 5 S CB -0.147 63.052 63.200 -0.002 0.000 0.818 5 S HN 0.468 nan 8.310 nan 0.000 0.472 6 K N 0.415 120.810 120.400 -0.008 0.000 2.097 6 K HA 0.017 4.335 4.320 -0.002 0.000 0.205 6 K C 1.975 178.560 176.600 -0.024 0.000 1.050 6 K CA 1.286 57.566 56.287 -0.011 0.000 0.938 6 K CB -0.226 32.271 32.500 -0.005 0.000 0.718 6 K HN 0.242 nan 8.250 nan 0.000 0.442 7 V N 2.111 122.009 119.914 -0.027 0.000 2.453 7 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 7 V C 1.746 177.801 176.094 -0.065 0.000 1.048 7 V CA 1.559 63.829 62.300 -0.051 0.000 1.049 7 V CB -0.529 31.273 31.823 -0.035 0.000 0.672 7 V HN 0.305 nan 8.190 nan 0.000 0.457 8 N N 0.603 119.280 118.700 -0.038 0.000 2.120 8 N HA -0.189 4.549 4.740 -0.002 0.000 0.188 8 N C 1.966 177.458 175.510 -0.031 0.000 1.024 8 N CA 1.506 54.537 53.050 -0.031 0.000 0.852 8 N CB -0.493 37.985 38.487 -0.015 0.000 1.003 8 N HN 0.381 nan 8.380 nan 0.000 0.424 9 R N 0.828 121.313 120.500 -0.026 0.000 2.127 9 R HA -0.050 4.289 4.340 -0.002 0.000 0.238 9 R C 1.912 178.195 176.300 -0.029 0.000 1.134 9 R CA 0.857 56.946 56.100 -0.019 0.000 0.975 9 R CB -0.676 29.616 30.300 -0.013 0.000 0.865 9 R HN 0.222 nan 8.270 nan 0.000 0.447 10 L N -0.091 121.097 121.223 -0.058 0.000 2.023 10 L HA 0.063 4.401 4.340 -0.002 0.000 0.205 10 L C 1.882 178.676 176.870 -0.127 0.000 1.073 10 L CA 1.661 56.442 54.840 -0.098 0.000 0.745 10 L CB -0.499 41.469 42.059 -0.153 0.000 0.900 10 L HN 0.277 nan 8.230 nan 0.000 0.435 11 L N -0.374 120.755 121.223 -0.158 0.000 2.191 11 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 11 L C 2.592 179.482 176.870 0.032 0.000 1.103 11 L CA 0.940 55.713 54.840 -0.112 0.000 0.769 11 L CB -0.928 41.071 42.059 -0.100 0.000 0.908 11 L HN 0.392 nan 8.230 nan 0.000 0.438 12 A N -0.130 122.694 122.820 0.007 0.000 1.929 12 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 12 A C 2.291 179.891 177.584 0.027 0.000 1.176 12 A CA 1.567 53.614 52.037 0.017 0.000 0.628 12 A CB -0.356 18.646 19.000 0.003 0.000 0.816 12 A HN 0.450 nan 8.150 nan 0.000 0.444 13 E N -1.535 118.686 120.200 0.035 0.000 2.208 13 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 13 E C 1.640 178.293 176.600 0.088 0.000 0.988 13 E CA 0.812 57.239 56.400 0.045 0.000 0.828 13 E CB -0.188 29.537 29.700 0.042 0.000 0.763 13 E HN 0.583 nan 8.360 nan 0.000 0.478 14 F N 1.170 121.096 119.950 -0.040 0.000 2.113 14 F HA -0.009 4.517 4.527 -0.001 0.000 0.297 14 F C 2.041 177.859 175.800 0.031 0.000 1.103 14 F CA 1.481 59.483 58.000 0.003 0.000 1.248 14 F CB -0.569 38.402 39.000 -0.049 0.000 0.999 14 F HN 0.061 nan 8.300 nan 0.000 0.475 15 A N 0.347 123.137 122.820 -0.051 0.000 1.933 15 A HA -0.063 4.255 4.320 -0.002 0.000 0.218 15 A C 2.475 179.973 177.584 -0.144 0.000 1.175 15 A CA 1.666 53.622 52.037 -0.136 0.000 0.628 15 A CB -1.829 17.162 19.000 -0.016 0.000 0.814 15 A HN 0.513 nan 8.150 nan 0.000 0.444 16 G N -0.791 107.961 108.800 -0.081 0.000 2.422 16 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 16 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 16 G C 1.768 176.620 174.900 -0.080 0.000 1.140 16 G CA 0.800 45.864 45.100 -0.061 0.000 0.775 16 G HN 0.582 nan 8.290 nan 0.000 0.545 17 R N 0.075 120.508 120.500 -0.113 0.000 2.080 17 R HA 0.124 4.462 4.340 -0.002 0.000 0.222 17 R C 2.624 178.836 176.300 -0.147 0.000 1.107 17 R CA 1.206 57.246 56.100 -0.100 0.000 0.980 17 R CB -0.364 29.903 30.300 -0.056 0.000 0.879 17 R HN 0.616 nan 8.270 nan 0.000 0.439 18 I N -3.214 117.187 120.570 -0.283 0.000 2.716 18 I HA 0.275 4.444 4.170 -0.002 0.000 0.259 18 I C 0.906 176.934 176.117 -0.148 0.000 1.172 18 I CA 1.055 62.206 61.300 -0.248 0.000 1.478 18 I CB 0.260 38.007 38.000 -0.422 0.000 1.104 18 I HN 0.235 nan 8.210 nan 0.000 0.439 19 G N 1.969 110.686 108.800 -0.138 0.000 2.155 19 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.135 19 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.135 19 G C -0.318 174.536 174.900 -0.077 0.000 1.023 19 G CA -0.400 44.649 45.100 -0.085 0.000 0.688 19 G HN 0.271 nan 8.290 nan 0.000 0.499 20 L N 0.466 121.634 121.223 -0.092 0.000 2.334 20 L HA 0.440 4.779 4.340 -0.002 0.000 0.275 20 L C -0.311 176.532 176.870 -0.045 0.000 1.036 20 L CA -2.202 52.600 54.840 -0.064 0.000 0.807 20 L CB 1.672 43.693 42.059 -0.062 0.000 1.231 20 L HN -0.053 nan 8.230 nan 0.000 0.438 21 P HA -0.048 nan 4.420 nan 0.000 0.216 21 P C 0.004 177.294 177.300 -0.015 0.000 1.153 21 P CA 0.810 63.897 63.100 -0.021 0.000 0.848 21 P CB 0.468 32.157 31.700 -0.017 0.000 0.787 22 S N -1.411 114.283 115.700 -0.011 0.000 2.565 22 S HA 0.584 5.052 4.470 -0.002 0.000 0.269 22 S C -1.586 173.020 174.600 0.011 0.000 1.153 22 S CA -0.466 57.734 58.200 -0.001 0.000 0.835 22 S CB 1.745 64.945 63.200 -0.001 0.000 1.122 22 S HN 0.044 nan 8.310 nan 0.000 0.462 23 L N 2.690 123.926 121.223 0.022 0.000 2.661 23 L HA 0.718 5.056 4.340 -0.002 0.000 0.263 23 L C -1.098 175.787 176.870 0.026 0.000 0.956 23 L CA 0.178 55.043 54.840 0.041 0.000 0.918 23 L CB 1.352 43.465 42.059 0.090 0.000 1.280 23 L HN 0.827 nan 8.230 nan 0.000 0.416 24 S N 4.033 119.746 115.700 0.020 0.000 2.564 24 S HA 0.762 5.231 4.470 -0.002 0.000 0.274 24 S C -0.722 173.887 174.600 0.014 0.000 1.124 24 S CA -0.994 57.212 58.200 0.010 0.000 0.869 24 S CB 1.500 64.704 63.200 0.006 0.000 1.105 24 S HN 0.581 nan 8.310 nan 0.000 0.472 25 L N 2.920 124.148 121.223 0.009 0.000 2.416 25 L HA 0.293 4.632 4.340 -0.002 0.000 0.272 25 L C 0.753 177.630 176.870 0.012 0.000 1.161 25 L CA -0.589 54.259 54.840 0.014 0.000 0.845 25 L CB 0.071 42.136 42.059 0.011 0.000 1.119 25 L HN 0.855 nan 8.230 nan 0.000 0.464 26 D N 1.651 122.059 120.400 0.015 0.000 2.289 26 D HA -0.034 4.604 4.640 -0.002 0.000 0.266 26 D C 0.799 177.105 176.300 0.010 0.000 1.243 26 D CA -0.252 53.755 54.000 0.012 0.000 1.019 26 D CB 0.394 41.202 40.800 0.013 0.000 1.126 26 D HN 0.436 nan 8.370 nan 0.000 0.541 27 E N -0.953 119.252 120.200 0.009 0.000 2.153 27 E HA -0.118 4.230 4.350 -0.002 0.000 0.194 27 E C 1.227 177.832 176.600 0.009 0.000 0.988 27 E CA 1.232 57.637 56.400 0.008 0.000 0.811 27 E CB -0.172 29.532 29.700 0.006 0.000 0.746 27 E HN 0.419 nan 8.360 nan 0.000 0.466 28 E N -0.744 119.462 120.200 0.011 0.000 2.444 28 E HA 0.236 4.585 4.350 -0.002 0.000 0.191 28 E C 0.415 177.024 176.600 0.015 0.000 1.041 28 E CA 0.418 56.825 56.400 0.012 0.000 0.883 28 E CB 0.455 30.163 29.700 0.012 0.000 1.024 28 E HN 0.254 nan 8.360 nan 0.000 0.470 29 G N 1.282 110.091 108.800 0.015 0.000 2.272 29 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.280 29 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.280 29 G C 0.020 174.935 174.900 0.025 0.000 1.067 29 G CA 0.508 45.618 45.100 0.017 0.000 0.902 29 G HN 0.191 nan 8.290 nan 0.000 0.500 30 M N -0.349 119.266 119.600 0.026 0.000 2.465 30 M HA 0.709 5.187 4.480 -0.002 0.000 0.316 30 M C 0.085 176.407 176.300 0.038 0.000 1.121 30 M CA -0.357 54.964 55.300 0.035 0.000 0.934 30 M CB 2.450 35.069 32.600 0.032 0.000 1.692 30 M HN 0.645 nan 8.290 nan 0.000 0.444 31 A N 1.447 124.298 122.820 0.052 0.000 2.515 31 A HA 0.891 5.210 4.320 -0.002 0.000 0.296 31 A C -1.254 176.371 177.584 0.068 0.000 1.094 31 A CA -0.652 51.419 52.037 0.057 0.000 0.718 31 A CB 2.166 21.206 19.000 0.068 0.000 1.307 31 A HN 0.662 nan 8.150 nan 0.000 0.408 32 S N 0.054 115.789 115.700 0.058 0.000 2.540 32 S HA 0.804 5.272 4.470 -0.002 0.000 0.275 32 S C -1.335 173.284 174.600 0.032 0.000 1.123 32 S CA -0.463 57.769 58.200 0.054 0.000 0.907 32 S CB 0.622 63.843 63.200 0.035 0.000 1.081 32 S HN 0.678 nan 8.310 nan 0.000 0.476 33 L N 2.941 124.179 121.223 0.026 0.000 2.376 33 L HA 0.741 5.079 4.340 -0.002 0.000 0.258 33 L C -1.528 175.254 176.870 -0.146 0.000 1.013 33 L CA -1.100 53.676 54.840 -0.105 0.000 0.822 33 L CB 2.047 44.006 42.059 -0.167 0.000 1.388 33 L HN 0.539 nan 8.230 nan 0.000 0.413 34 L N 1.493 122.534 121.223 -0.302 0.000 2.404 34 L HA 0.569 4.908 4.340 -0.002 0.000 0.272 34 L C -1.486 175.211 176.870 -0.288 0.000 0.980 34 L CA 0.041 54.778 54.840 -0.171 0.000 0.836 34 L CB 1.274 43.288 42.059 -0.075 0.000 1.238 34 L HN 0.207 nan 8.230 nan 0.000 0.408 35 F N 4.090 124.063 119.950 0.039 0.000 2.415 35 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 35 F C 0.802 176.618 175.800 0.027 0.000 1.119 35 F CA -0.456 57.567 58.000 0.039 0.000 1.069 35 F CB 1.001 40.029 39.000 0.045 0.000 1.124 35 F HN 0.564 nan 8.300 nan 0.000 0.472 36 D N 1.745 122.242 120.400 0.162 0.000 2.911 36 D HA -0.265 4.374 4.640 -0.002 0.000 0.227 36 D C 0.312 176.651 176.300 0.066 0.000 1.164 36 D CA 1.319 55.379 54.000 0.100 0.000 0.782 36 D CB -1.191 39.672 40.800 0.106 0.000 1.094 36 D HN 0.885 nan 8.370 nan 0.000 0.425 37 E N -1.973 118.256 120.200 0.048 0.000 2.539 37 E HA -0.337 4.012 4.350 -0.002 0.000 0.253 37 E C 1.111 177.734 176.600 0.039 0.000 1.145 37 E CA 1.053 57.471 56.400 0.029 0.000 0.738 37 E CB -0.358 29.352 29.700 0.017 0.000 1.308 37 E HN 0.435 nan 8.360 nan 0.000 0.409 38 Q N -1.394 118.444 119.800 0.063 0.000 2.477 38 Q HA 0.147 4.485 4.340 -0.002 0.000 0.197 38 Q C 0.207 176.251 176.000 0.072 0.000 0.706 38 Q CA 0.586 56.424 55.803 0.057 0.000 0.900 38 Q CB 1.097 29.867 28.738 0.053 0.000 1.285 38 Q HN 0.128 nan 8.270 nan 0.000 0.504 39 V N 1.984 121.967 119.914 0.115 0.000 2.364 39 V HA 0.572 4.691 4.120 -0.002 0.000 0.272 39 V C 0.236 176.448 176.094 0.197 0.000 1.036 39 V CA -0.402 61.976 62.300 0.130 0.000 0.880 39 V CB 0.837 32.730 31.823 0.118 0.000 0.991 39 V HN 0.280 nan 8.190 nan 0.000 0.460 40 G N 3.900 112.777 108.800 0.127 0.000 2.332 40 G HA2 0.585 4.543 3.960 -0.002 0.000 0.310 40 G HA3 0.585 4.543 3.960 -0.002 0.000 0.310 40 G C -0.924 174.059 174.900 0.140 0.000 1.123 40 G CA -0.328 44.848 45.100 0.127 0.000 0.873 40 G HN 0.546 nan 8.290 nan 0.000 0.460 41 V N 1.796 121.831 119.914 0.202 0.000 2.588 41 V HA 0.659 4.778 4.120 -0.002 0.000 0.304 41 V C 0.230 176.412 176.094 0.146 0.000 1.042 41 V CA -0.739 61.668 62.300 0.179 0.000 0.877 41 V CB 1.878 33.867 31.823 0.276 0.000 0.996 41 V HN 1.049 nan 8.190 nan 0.000 0.425 42 T N 3.002 117.618 114.554 0.103 0.000 2.856 42 T HA 0.808 5.156 4.350 -0.002 0.000 0.283 42 T C -0.771 173.991 174.700 0.103 0.000 1.008 42 T CA -0.694 61.463 62.100 0.095 0.000 0.997 42 T CB 1.388 70.299 68.868 0.071 0.000 0.992 42 T HN 0.377 nan 8.240 nan 0.000 0.454 43 L N 2.893 124.181 121.223 0.109 0.000 2.296 43 L HA 0.592 4.930 4.340 -0.002 0.000 0.286 43 L C -1.041 175.880 176.870 0.085 0.000 1.023 43 L CA -1.123 53.786 54.840 0.116 0.000 0.812 43 L CB 1.169 43.316 42.059 0.148 0.000 1.223 43 L HN 0.440 nan 8.230 nan 0.000 0.421 44 L N 4.574 125.845 121.223 0.079 0.000 2.349 44 L HA 0.454 4.792 4.340 -0.002 0.000 0.278 44 L C -0.507 176.394 176.870 0.053 0.000 0.996 44 L CA -0.260 54.615 54.840 0.058 0.000 0.825 44 L CB 1.709 43.799 42.059 0.051 0.000 1.243 44 L HN 0.377 nan 8.230 nan 0.000 0.412 45 L N 4.844 126.091 121.223 0.041 0.000 2.276 45 L HA 0.552 4.890 4.340 -0.002 0.000 0.286 45 L C -0.984 175.902 176.870 0.026 0.000 1.061 45 L CA -0.111 54.750 54.840 0.034 0.000 0.807 45 L CB 0.916 42.990 42.059 0.026 0.000 1.177 45 L HN 0.399 nan 8.230 nan 0.000 0.429 46 L N 6.411 127.649 121.223 0.026 0.000 2.335 46 L HA 0.473 4.812 4.340 -0.002 0.000 0.268 46 L C 1.240 178.120 176.870 0.016 0.000 1.037 46 L CA 0.235 55.087 54.840 0.019 0.000 0.895 46 L CB 0.860 42.929 42.059 0.018 0.000 1.266 46 L HN 0.806 nan 8.230 nan 0.000 0.439 47 A N 1.998 124.826 122.820 0.013 0.000 2.019 47 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 47 A C 2.064 179.654 177.584 0.010 0.000 1.164 47 A CA 1.487 53.530 52.037 0.011 0.000 0.644 47 A CB -0.208 18.797 19.000 0.009 0.000 0.805 47 A HN 0.746 nan 8.150 nan 0.000 0.449 48 E N 0.656 120.861 120.200 0.009 0.000 2.047 48 E HA -0.191 4.157 4.350 -0.002 0.000 0.191 48 E C 1.491 178.096 176.600 0.008 0.000 0.987 48 E CA 1.181 57.585 56.400 0.007 0.000 0.799 48 E CB -0.446 29.256 29.700 0.004 0.000 0.752 48 E HN 0.674 nan 8.360 nan 0.000 0.449 49 R N 0.779 121.285 120.500 0.010 0.000 2.334 49 R HA 0.140 4.478 4.340 -0.002 0.000 0.216 49 R C -0.231 176.079 176.300 0.017 0.000 0.905 49 R CA 0.126 56.233 56.100 0.012 0.000 1.064 49 R CB 0.109 30.416 30.300 0.012 0.000 1.046 49 R HN 0.188 nan 8.270 nan 0.000 0.508 50 E N 1.635 121.845 120.200 0.017 0.000 2.228 50 E HA -0.249 4.100 4.350 -0.002 0.000 0.213 50 E C -0.695 175.921 176.600 0.026 0.000 1.282 50 E CA 0.712 57.124 56.400 0.019 0.000 0.707 50 E CB -1.130 28.580 29.700 0.017 0.000 1.150 50 E HN 0.514 nan 8.360 nan 0.000 0.362 51 R N -0.522 119.996 120.500 0.030 0.000 2.739 51 R HA 0.718 5.056 4.340 -0.002 0.000 0.271 51 R C -1.478 174.850 176.300 0.047 0.000 1.010 51 R CA -1.207 54.917 56.100 0.040 0.000 0.897 51 R CB 1.221 31.546 30.300 0.041 0.000 1.236 51 R HN 0.015 nan 8.270 nan 0.000 0.466 52 L N 2.348 123.609 121.223 0.062 0.000 2.333 52 L HA 0.497 4.835 4.340 -0.002 0.000 0.280 52 L C -1.380 175.539 176.870 0.082 0.000 1.004 52 L CA -0.761 54.125 54.840 0.076 0.000 0.820 52 L CB 1.704 43.824 42.059 0.102 0.000 1.247 52 L HN 0.642 nan 8.230 nan 0.000 0.416 53 L N 5.999 127.270 121.223 0.080 0.000 2.295 53 L HA 0.501 4.840 4.340 -0.002 0.000 0.285 53 L C -0.768 176.158 176.870 0.093 0.000 1.035 53 L CA -0.605 54.286 54.840 0.086 0.000 0.806 53 L CB 1.394 43.498 42.059 0.075 0.000 1.214 53 L HN 0.488 nan 8.230 nan 0.000 0.426 54 L N 3.562 124.836 121.223 0.084 0.000 2.305 54 L HA 0.475 4.813 4.340 -0.002 0.000 0.284 54 L C -0.377 176.536 176.870 0.073 0.000 1.013 54 L CA -0.466 54.407 54.840 0.056 0.000 0.819 54 L CB 1.520 43.566 42.059 -0.022 0.000 1.227 54 L HN 0.624 nan 8.230 nan 0.000 0.417 55 E N 3.011 123.256 120.200 0.076 0.000 2.155 55 E HA 0.593 4.941 4.350 -0.002 0.000 0.264 55 E C -0.758 175.819 176.600 -0.038 0.000 0.886 55 E CA -0.555 55.873 56.400 0.047 0.000 0.752 55 E CB 2.426 32.218 29.700 0.153 0.000 1.133 55 E HN 0.664 nan 8.360 nan 0.000 0.414 56 A N 3.465 126.194 122.820 -0.150 0.000 2.303 56 A HA 0.348 4.667 4.320 -0.002 0.000 0.320 56 A C -0.827 176.677 177.584 -0.134 0.000 1.192 56 A CA -0.913 51.060 52.037 -0.106 0.000 0.821 56 A CB 0.653 19.585 19.000 -0.113 0.000 1.188 56 A HN 0.493 nan 8.150 nan 0.000 0.492 57 D N 2.908 123.273 120.400 -0.058 0.000 2.344 57 D HA 0.289 4.928 4.640 -0.002 0.000 0.253 57 D C 1.299 177.584 176.300 -0.024 0.000 1.255 57 D CA 0.026 53.995 54.000 -0.053 0.000 0.894 57 D CB 1.163 41.950 40.800 -0.022 0.000 1.067 57 D HN 0.155 nan 8.370 nan 0.000 0.492 58 V N 2.630 122.528 119.914 -0.028 0.000 2.251 58 V HA 0.007 4.125 4.120 -0.002 0.000 0.237 58 V C 0.866 176.981 176.094 0.035 0.000 1.040 58 V CA 0.739 63.056 62.300 0.030 0.000 1.005 58 V CB -0.016 31.856 31.823 0.081 0.000 0.645 58 V HN 0.390 nan 8.190 nan 0.000 0.458 59 V N -1.457 118.472 119.914 0.025 0.000 3.147 59 V HA 0.809 4.928 4.120 -0.002 0.000 0.306 59 V C -0.081 176.026 176.094 0.023 0.000 1.209 59 V CA -0.117 62.194 62.300 0.019 0.000 1.023 59 V CB 1.719 33.550 31.823 0.012 0.000 1.059 59 V HN 0.462 nan 8.190 nan 0.000 0.435 60 G N 2.149 110.965 108.800 0.027 0.000 2.539 60 G HA2 0.406 4.365 3.960 -0.002 0.000 0.258 60 G HA3 0.406 4.365 3.960 -0.002 0.000 0.258 60 G C 0.433 175.387 174.900 0.089 0.000 1.202 60 G CA 0.186 45.317 45.100 0.052 0.000 0.851 60 G HN 0.923 nan 8.290 nan 0.000 0.556 61 I N -0.092 120.579 120.570 0.168 0.000 2.500 61 I HA -0.043 4.126 4.170 -0.002 0.000 0.252 61 I C 2.234 178.424 176.117 0.122 0.000 1.142 61 I CA 1.325 62.756 61.300 0.219 0.000 1.451 61 I CB -0.162 38.080 38.000 0.403 0.000 1.093 61 I HN 0.600 nan 8.210 nan 0.000 0.430 62 D N -0.120 120.337 120.400 0.094 0.000 2.310 62 D HA -0.150 4.489 4.640 -0.002 0.000 0.212 62 D C 1.920 178.243 176.300 0.038 0.000 0.965 62 D CA 1.031 55.069 54.000 0.062 0.000 0.879 62 D CB -0.513 40.318 40.800 0.051 0.000 0.921 62 D HN 0.373 nan 8.370 nan 0.000 0.510 63 V N -0.233 119.699 119.914 0.029 0.000 3.644 63 V HA 0.136 4.254 4.120 -0.002 0.000 0.267 63 V C 0.341 176.433 176.094 -0.004 0.000 1.277 63 V CA -0.128 62.178 62.300 0.010 0.000 1.096 63 V CB 0.012 31.837 31.823 0.003 0.000 0.828 63 V HN -0.059 nan 8.190 nan 0.000 0.446 64 L N 1.369 122.590 121.223 -0.004 0.000 2.371 64 L HA 0.600 4.939 4.340 -0.002 0.000 0.272 64 L C 1.047 177.904 176.870 -0.022 0.000 1.124 64 L CA 0.986 55.804 54.840 -0.037 0.000 0.816 64 L CB 0.714 42.721 42.059 -0.086 0.000 1.129 64 L HN 0.201 nan 8.230 nan 0.000 0.448 65 G N 1.769 110.548 108.800 -0.036 0.000 2.528 65 G HA2 0.381 4.340 3.960 -0.002 0.000 0.289 65 G HA3 0.381 4.340 3.960 -0.002 0.000 0.289 65 G C -0.405 174.487 174.900 -0.014 0.000 1.192 65 G CA -0.566 44.523 45.100 -0.018 0.000 0.921 65 G HN 0.508 nan 8.290 nan 0.000 0.512 66 E N -0.640 119.565 120.200 0.007 0.000 2.366 66 E HA 0.415 4.763 4.350 -0.002 0.000 0.266 66 E C 1.000 177.610 176.600 0.016 0.000 1.051 66 E CA 0.711 57.128 56.400 0.028 0.000 0.884 66 E CB 1.230 30.945 29.700 0.026 0.000 1.006 66 E HN 1.084 nan 8.360 nan 0.000 0.417 67 G N 1.588 110.410 108.800 0.037 0.000 2.176 67 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.232 67 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.232 67 G C 0.764 175.659 174.900 -0.008 0.000 0.986 67 G CA 0.163 45.277 45.100 0.023 0.000 0.643 67 G HN 0.434 nan 8.290 nan 0.000 0.522 68 I N 0.226 120.757 120.570 -0.065 0.000 2.400 68 I HA 0.255 4.424 4.170 -0.002 0.000 0.248 68 I C 2.400 178.364 176.117 -0.254 0.000 1.109 68 I CA 0.864 62.043 61.300 -0.202 0.000 1.425 68 I CB -0.555 37.242 38.000 -0.338 0.000 1.094 68 I HN 0.213 nan 8.210 nan 0.000 0.425 69 F N 0.461 120.331 119.950 -0.134 0.000 2.202 69 F HA -0.217 4.308 4.527 -0.003 0.000 0.301 69 F C 2.657 178.401 175.800 -0.093 0.000 1.082 69 F CA 1.392 59.309 58.000 -0.139 0.000 1.313 69 F CB -0.491 38.418 39.000 -0.151 0.000 1.024 69 F HN -0.013 nan 8.300 nan 0.000 0.495 70 R N 0.517 121.077 120.500 0.099 0.000 2.092 70 R HA -0.156 4.182 4.340 -0.002 0.000 0.231 70 R C 2.002 178.328 176.300 0.043 0.000 1.119 70 R CA 1.451 57.590 56.100 0.065 0.000 0.970 70 R CB -0.188 30.144 30.300 0.052 0.000 0.864 70 R HN 0.344 nan 8.270 nan 0.000 0.440 71 Q N 0.066 119.866 119.800 -0.001 0.000 2.172 71 Q HA -0.061 4.278 4.340 -0.002 0.000 0.200 71 Q C 2.139 178.118 176.000 -0.035 0.000 0.964 71 Q CA 1.061 56.867 55.803 0.004 0.000 0.855 71 Q CB 0.109 28.839 28.738 -0.013 0.000 0.918 71 Q HN 0.388 nan 8.270 nan 0.000 0.444 72 L N 0.005 121.122 121.223 -0.176 0.000 2.156 72 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 72 L C 2.427 179.343 176.870 0.077 0.000 1.095 72 L CA 0.750 55.421 54.840 -0.282 0.000 0.770 72 L CB -0.528 41.235 42.059 -0.494 0.000 0.914 72 L HN 0.181 nan 8.230 nan 0.000 0.439 73 A N -0.442 122.437 122.820 0.099 0.000 1.929 73 A HA -0.135 4.183 4.320 -0.002 0.000 0.216 73 A C 2.502 180.184 177.584 0.163 0.000 1.176 73 A CA 1.735 53.856 52.037 0.140 0.000 0.628 73 A CB -0.440 18.620 19.000 0.100 0.000 0.816 73 A HN 0.339 nan 8.150 nan 0.000 0.444 74 S N -1.039 114.759 115.700 0.163 0.000 2.399 74 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 74 S C 1.597 176.365 174.600 0.280 0.000 1.022 74 S CA 1.311 59.625 58.200 0.189 0.000 0.983 74 S CB -0.473 62.837 63.200 0.183 0.000 0.803 74 S HN 0.630 nan 8.310 nan 0.000 0.480 75 F N 3.449 123.506 119.950 0.179 0.000 2.113 75 F HA -0.110 4.416 4.527 -0.002 0.000 0.297 75 F C 1.884 177.874 175.800 0.318 0.000 1.103 75 F CA 1.293 59.453 58.000 0.267 0.000 1.248 75 F CB -0.477 38.658 39.000 0.226 0.000 0.999 75 F HN 0.096 nan 8.300 nan 0.000 0.475 76 N N 0.755 119.756 118.700 0.501 0.000 2.205 76 N HA -0.231 4.507 4.740 -0.002 0.000 0.186 76 N C 1.960 177.626 175.510 0.260 0.000 1.015 76 N CA 1.297 54.578 53.050 0.385 0.000 0.862 76 N CB -0.657 37.988 38.487 0.264 0.000 0.986 76 N HN 0.410 nan 8.380 nan 0.000 0.429 77 R N 0.384 120.960 120.500 0.127 0.000 2.127 77 R HA -0.103 4.236 4.340 -0.002 0.000 0.238 77 R C 0.154 176.399 176.300 -0.092 0.000 1.134 77 R CA 1.317 57.399 56.100 -0.030 0.000 0.975 77 R CB -0.042 30.126 30.300 -0.220 0.000 0.865 77 R HN 0.390 nan 8.270 nan 0.000 0.447 78 H N -1.209 117.947 119.070 0.142 0.000 2.505 78 H HA 0.011 4.565 4.556 -0.002 0.000 0.260 78 H C 0.357 175.455 175.328 -0.384 0.000 1.168 78 H CA -0.179 55.760 56.048 -0.182 0.000 0.945 78 H CB -0.294 29.340 29.762 -0.213 0.000 1.800 78 H HN 0.487 nan 8.280 nan 0.000 0.586 79 W N 1.455 122.621 121.300 -0.224 0.000 2.374 79 W HA -0.170 4.489 4.660 -0.003 0.000 0.288 79 W C 1.732 178.215 176.519 -0.060 0.000 1.218 79 W CA 1.280 58.557 57.345 -0.113 0.000 1.245 79 W CB -0.582 28.944 29.460 0.109 0.000 1.126 79 W HN 0.256 nan 8.180 nan 0.000 0.545 80 H N 0.086 118.418 119.070 -1.229 0.000 2.518 80 H HA 0.094 4.649 4.556 -0.002 0.000 0.292 80 H C 1.629 176.633 175.328 -0.539 0.000 1.068 80 H CA 1.566 56.931 56.048 -1.138 0.000 1.275 80 H CB -0.725 28.332 29.762 -1.176 0.000 1.375 80 H HN 0.249 nan 8.280 nan 0.000 0.563 81 R N -0.623 119.447 120.500 -0.717 0.000 2.307 81 R HA 0.072 4.411 4.340 -0.002 0.000 0.199 81 R C 0.239 176.014 176.300 -0.875 0.000 1.000 81 R CA 0.912 56.580 56.100 -0.719 0.000 1.023 81 R CB 0.196 29.986 30.300 -0.850 0.000 0.908 81 R HN 0.415 nan 8.270 nan 0.000 0.473 82 F N -1.149 118.695 119.950 -0.176 0.000 2.925 82 F HA 0.195 4.720 4.527 -0.002 0.000 0.359 82 F C -0.123 175.632 175.800 -0.075 0.000 1.038 82 F CA -0.641 57.303 58.000 -0.094 0.000 1.130 82 F CB 0.780 39.757 39.000 -0.037 0.000 1.093 82 F HN -0.173 nan 8.300 nan 0.000 0.561 83 D N 1.832 122.282 120.400 0.084 0.000 2.870 83 D HA -0.163 4.476 4.640 -0.002 0.000 0.228 83 D C -0.614 175.843 176.300 0.263 0.000 1.147 83 D CA 0.888 54.972 54.000 0.141 0.000 0.757 83 D CB -1.259 39.589 40.800 0.079 0.000 1.091 83 D HN 0.220 nan 8.370 nan 0.000 0.429 84 L N 0.470 121.913 121.223 0.366 0.000 2.422 84 L HA 0.499 4.838 4.340 -0.002 0.000 0.264 84 L C 0.006 177.193 176.870 0.528 0.000 0.984 84 L CA -0.963 54.053 54.840 0.294 0.000 0.819 84 L CB 2.443 44.508 42.059 0.010 0.000 1.330 84 L HN 0.108 nan 8.230 nan 0.000 0.410 85 H N 0.817 120.017 119.070 0.217 0.000 2.930 85 H HA 0.479 5.034 4.556 -0.002 0.000 0.371 85 H C -1.708 173.637 175.328 0.029 0.000 1.169 85 H CA -0.820 55.377 56.048 0.248 0.000 1.157 85 H CB 1.416 31.294 29.762 0.193 0.000 1.789 85 H HN 0.252 nan 8.280 nan 0.000 0.547 86 F N 0.994 120.986 119.950 0.070 0.000 2.382 86 F HA 0.561 5.086 4.527 -0.002 0.000 0.331 86 F C 1.270 177.156 175.800 0.142 0.000 1.121 86 F CA 1.278 59.211 58.000 -0.111 0.000 1.183 86 F CB 1.649 40.503 39.000 -0.243 0.000 1.207 86 F HN 0.855 nan 8.300 nan 0.000 0.555 87 G N 0.881 109.900 108.800 0.366 0.000 2.687 87 G HA2 0.578 4.537 3.960 -0.002 0.000 0.291 87 G HA3 0.578 4.537 3.960 -0.002 0.000 0.291 87 G C -2.427 172.738 174.900 0.442 0.000 1.420 87 G CA -0.594 44.811 45.100 0.508 0.000 0.796 87 G HN 0.419 nan 8.290 nan 0.000 0.485 88 F N 0.081 120.187 119.950 0.260 0.000 2.588 88 F HA 0.684 5.210 4.527 -0.002 0.000 0.314 88 F C -1.535 174.361 175.800 0.160 0.000 1.069 88 F CA -1.011 57.119 58.000 0.218 0.000 0.931 88 F CB 2.812 41.971 39.000 0.265 0.000 1.260 88 F HN 0.358 nan 8.300 nan 0.000 0.465 89 D N 3.493 123.402 120.400 -0.818 0.000 2.420 89 D HA 0.202 4.840 4.640 -0.002 0.000 0.255 89 D C 0.579 176.465 176.300 -0.688 0.000 1.185 89 D CA -0.121 53.578 54.000 -0.500 0.000 0.904 89 D CB 0.973 41.593 40.800 -0.300 0.000 1.102 89 D HN 0.513 nan 8.370 nan 0.000 0.534 90 E N 2.614 122.698 120.200 -0.194 0.000 2.085 90 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 90 E C 1.826 178.426 176.600 -0.002 0.000 0.994 90 E CA 0.830 57.284 56.400 0.090 0.000 0.801 90 E CB 0.206 30.015 29.700 0.181 0.000 0.743 90 E HN 0.609 nan 8.360 nan 0.000 0.453 91 L N 0.525 121.724 121.223 -0.039 0.000 1.976 91 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 91 L C 2.786 179.631 176.870 -0.041 0.000 1.071 91 L CA 1.993 56.819 54.840 -0.023 0.000 0.746 91 L CB -0.990 41.058 42.059 -0.019 0.000 0.890 91 L HN 0.248 nan 8.230 nan 0.000 0.432 92 T N -3.291 111.211 114.554 -0.087 0.000 3.043 92 T HA 0.102 4.451 4.350 -0.002 0.000 0.263 92 T C 1.380 176.025 174.700 -0.092 0.000 1.094 92 T CA 0.515 62.568 62.100 -0.078 0.000 1.127 92 T CB -0.014 68.805 68.868 -0.082 0.000 0.905 92 T HN 0.513 nan 8.240 nan 0.000 0.490 93 G N 1.812 110.500 108.800 -0.187 0.000 2.256 93 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.272 93 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.272 93 G C -0.345 174.473 174.900 -0.137 0.000 1.076 93 G CA -0.198 44.825 45.100 -0.129 0.000 0.882 93 G HN 0.581 nan 8.290 nan 0.000 0.497 94 K N 0.253 120.454 120.400 -0.331 0.000 2.463 94 K HA 0.514 4.833 4.320 -0.002 0.000 0.255 94 K C 0.400 176.900 176.600 -0.167 0.000 0.942 94 K CA -0.828 55.365 56.287 -0.157 0.000 0.814 94 K CB 2.295 34.730 32.500 -0.107 0.000 1.122 94 K HN 0.124 nan 8.250 nan 0.000 0.425 95 V N 3.602 123.539 119.914 0.038 0.000 2.673 95 V HA -0.022 4.097 4.120 -0.002 0.000 0.303 95 V C 0.488 176.574 176.094 -0.013 0.000 1.046 95 V CA 0.271 62.638 62.300 0.111 0.000 1.126 95 V CB 0.295 32.151 31.823 0.056 0.000 0.934 95 V HN 0.590 nan 8.190 nan 0.000 0.487 96 Q N 3.863 123.617 119.800 -0.077 0.000 2.387 96 Q HA 0.661 5.000 4.340 -0.002 0.000 0.273 96 Q C -1.213 174.384 176.000 -0.672 0.000 1.089 96 Q CA -0.829 54.752 55.803 -0.369 0.000 0.824 96 Q CB 2.895 31.335 28.738 -0.497 0.000 1.367 96 Q HN 0.571 nan 8.270 nan 0.000 0.443 97 L N 2.064 122.832 121.223 -0.758 0.000 2.317 97 L HA 0.527 4.865 4.340 -0.002 0.000 0.281 97 L C -1.379 174.972 176.870 -0.864 0.000 1.024 97 L CA -0.807 53.510 54.840 -0.871 0.000 0.810 97 L CB 0.883 42.568 42.059 -0.623 0.000 1.240 97 L HN 0.593 nan 8.230 nan 0.000 0.427 98 Y N 1.649 121.701 120.300 -0.413 0.000 2.393 98 Y HA 0.732 5.281 4.550 -0.002 0.000 0.341 98 Y C 0.154 175.973 175.900 -0.134 0.000 0.988 98 Y CA -0.784 57.141 58.100 -0.292 0.000 1.078 98 Y CB 2.024 40.218 38.460 -0.444 0.000 1.203 98 Y HN 0.535 nan 8.280 nan 0.000 0.453 99 A N 3.245 126.121 122.820 0.094 0.000 2.475 99 A HA 0.848 5.166 4.320 -0.002 0.000 0.301 99 A C -1.320 176.324 177.584 0.101 0.000 1.059 99 A CA -0.845 51.245 52.037 0.088 0.000 0.710 99 A CB 1.841 20.843 19.000 0.004 0.000 1.288 99 A HN 0.741 nan 8.150 nan 0.000 0.408 100 Q N 0.648 120.512 119.800 0.106 0.000 2.456 100 Q HA 0.833 5.171 4.340 -0.002 0.000 0.283 100 Q C -1.650 174.394 176.000 0.073 0.000 1.084 100 Q CA -0.778 55.081 55.803 0.092 0.000 0.801 100 Q CB 2.092 30.895 28.738 0.108 0.000 1.434 100 Q HN 0.580 nan 8.270 nan 0.000 0.419 101 I N 1.977 122.589 120.570 0.069 0.000 2.512 101 I HA 0.310 4.479 4.170 -0.002 0.000 0.287 101 I C -0.465 175.688 176.117 0.060 0.000 1.069 101 I CA -0.901 60.437 61.300 0.064 0.000 1.056 101 I CB 1.836 39.880 38.000 0.074 0.000 1.229 101 I HN 0.510 nan 8.210 nan 0.000 0.429 102 L N 4.312 125.566 121.223 0.051 0.000 2.461 102 L HA 0.204 4.543 4.340 -0.002 0.000 0.272 102 L C 1.708 178.602 176.870 0.040 0.000 1.197 102 L CA 0.022 54.887 54.840 0.043 0.000 0.836 102 L CB 0.927 43.008 42.059 0.037 0.000 1.105 102 L HN 0.818 nan 8.230 nan 0.000 0.477 103 A N 2.556 125.397 122.820 0.034 0.000 2.024 103 A HA -0.162 4.156 4.320 -0.002 0.000 0.220 103 A C 2.236 179.836 177.584 0.027 0.000 1.164 103 A CA 1.790 53.845 52.037 0.029 0.000 0.643 103 A CB -0.527 18.486 19.000 0.023 0.000 0.806 103 A HN 0.923 nan 8.150 nan 0.000 0.451 104 A N -1.237 121.598 122.820 0.026 0.000 2.014 104 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 104 A C 1.940 179.539 177.584 0.026 0.000 1.163 104 A CA 1.363 53.413 52.037 0.022 0.000 0.652 104 A CB -0.172 18.840 19.000 0.019 0.000 0.808 104 A HN 0.494 nan 8.150 nan 0.000 0.449 105 Q N -1.111 118.707 119.800 0.031 0.000 2.319 105 Q HA 0.187 4.526 4.340 -0.002 0.000 0.209 105 Q C -0.065 175.963 176.000 0.046 0.000 0.884 105 Q CA -0.158 55.666 55.803 0.035 0.000 0.938 105 Q CB -0.139 28.619 28.738 0.035 0.000 1.098 105 Q HN 0.459 nan 8.270 nan 0.000 0.517 106 L N 3.446 124.698 121.223 0.047 0.000 2.574 106 L HA 0.079 4.418 4.340 -0.002 0.000 0.281 106 L C 0.051 176.952 176.870 0.051 0.000 1.212 106 L CA 0.521 55.396 54.840 0.059 0.000 1.082 106 L CB -0.498 41.591 42.059 0.050 0.000 1.362 106 L HN 0.116 nan 8.230 nan 0.000 0.451 107 T N 0.175 114.769 114.554 0.067 0.000 2.807 107 T HA 0.349 4.698 4.350 -0.002 0.000 0.277 107 T C 0.744 175.497 174.700 0.088 0.000 1.006 107 T CA -0.603 61.533 62.100 0.059 0.000 1.006 107 T CB 0.846 69.746 68.868 0.054 0.000 1.274 107 T HN 0.275 nan 8.240 nan 0.000 0.569 108 L N 0.634 121.905 121.223 0.079 0.000 2.023 108 L HA 0.187 4.526 4.340 -0.002 0.000 0.205 108 L C 2.686 179.655 176.870 0.165 0.000 1.073 108 L CA 2.075 56.985 54.840 0.117 0.000 0.745 108 L CB -1.107 41.012 42.059 0.100 0.000 0.900 108 L HN 0.970 nan 8.230 nan 0.000 0.435 109 E N -1.156 119.115 120.200 0.118 0.000 2.097 109 E HA -0.320 4.028 4.350 -0.002 0.000 0.196 109 E C 2.338 178.997 176.600 0.098 0.000 1.000 109 E CA 1.772 58.235 56.400 0.104 0.000 0.804 109 E CB -0.366 29.377 29.700 0.072 0.000 0.740 109 E HN 0.682 nan 8.360 nan 0.000 0.454 110 C N -0.051 119.306 119.300 0.095 0.000 2.440 110 C HA -0.115 4.344 4.460 -0.002 0.000 0.278 110 C C 2.453 177.489 174.990 0.077 0.000 1.295 110 C CA 0.809 59.872 59.018 0.074 0.000 1.738 110 C CB -1.473 26.309 27.740 0.071 0.000 1.987 110 C HN 0.661 nan 8.230 nan 0.000 0.492 111 F N 1.864 121.795 119.950 -0.031 0.000 2.075 111 F HA -0.093 4.432 4.527 -0.003 0.000 0.297 111 F C 2.351 178.087 175.800 -0.106 0.000 1.113 111 F CA 2.337 60.285 58.000 -0.086 0.000 1.218 111 F CB -0.595 38.322 39.000 -0.137 0.000 0.984 111 F HN 0.297 nan 8.300 nan 0.000 0.472 112 E N 0.139 120.376 120.200 0.062 0.000 2.204 112 E HA -0.175 4.173 4.350 -0.002 0.000 0.195 112 E C 2.270 178.835 176.600 -0.058 0.000 0.990 112 E CA 0.822 57.230 56.400 0.013 0.000 0.821 112 E CB -0.345 29.497 29.700 0.237 0.000 0.750 112 E HN 0.539 nan 8.360 nan 0.000 0.477 113 A N 0.835 123.635 122.820 -0.033 0.000 1.897 113 A HA -0.113 4.205 4.320 -0.002 0.000 0.215 113 A C 2.356 179.894 177.584 -0.077 0.000 1.181 113 A CA 1.501 53.520 52.037 -0.030 0.000 0.620 113 A CB -0.616 18.386 19.000 0.003 0.000 0.821 113 A HN 0.135 nan 8.150 nan 0.000 0.443 114 T N 0.165 114.643 114.554 -0.128 0.000 2.777 114 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 114 T C 1.836 176.403 174.700 -0.222 0.000 1.040 114 T CA 1.458 63.470 62.100 -0.147 0.000 1.141 114 T CB -0.317 68.461 68.868 -0.150 0.000 0.868 114 T HN 0.277 nan 8.240 nan 0.000 0.444 115 L N 1.630 122.622 121.223 -0.385 0.000 2.005 115 L HA 0.139 4.478 4.340 -0.002 0.000 0.207 115 L C 2.677 179.388 176.870 -0.265 0.000 1.072 115 L CA 1.965 56.557 54.840 -0.414 0.000 0.744 115 L CB -1.166 40.510 42.059 -0.639 0.000 0.895 115 L HN 0.218 nan 8.230 nan 0.000 0.433 116 A N -0.571 122.135 122.820 -0.189 0.000 1.940 116 A HA -0.301 4.018 4.320 -0.002 0.000 0.219 116 A C 2.177 179.717 177.584 -0.073 0.000 1.176 116 A CA 2.081 54.047 52.037 -0.119 0.000 0.631 116 A CB -1.082 17.888 19.000 -0.050 0.000 0.814 116 A HN 0.661 nan 8.150 nan 0.000 0.446 117 N N -0.625 118.051 118.700 -0.041 0.000 2.142 117 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 117 N C 1.543 177.121 175.510 0.114 0.000 1.023 117 N CA 1.351 54.436 53.050 0.059 0.000 0.852 117 N CB -0.281 38.243 38.487 0.062 0.000 0.998 117 N HN 0.321 nan 8.380 nan 0.000 0.424 118 L N 0.471 121.683 121.223 -0.017 0.000 2.046 118 L HA 0.026 4.364 4.340 -0.002 0.000 0.208 118 L C 1.811 178.663 176.870 -0.029 0.000 1.077 118 L CA 1.465 56.281 54.840 -0.041 0.000 0.747 118 L CB -0.567 41.418 42.059 -0.123 0.000 0.896 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 L N -0.828 120.329 121.223 -0.111 0.000 2.093 119 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 119 L C 2.226 179.070 176.870 -0.043 0.000 1.085 119 L CA 1.069 55.827 54.840 -0.137 0.000 0.755 119 L CB -0.833 41.049 42.059 -0.295 0.000 0.904 119 L HN 0.254 nan 8.230 nan 0.000 0.435 120 D N -0.571 119.814 120.400 -0.025 0.000 2.123 120 D HA -0.196 4.442 4.640 -0.002 0.000 0.196 120 D C 2.079 178.339 176.300 -0.066 0.000 0.992 120 D CA 1.547 55.512 54.000 -0.059 0.000 0.833 120 D CB -0.143 40.594 40.800 -0.105 0.000 0.954 120 D HN 0.416 nan 8.370 nan 0.000 0.455 121 H N 0.029 119.109 119.070 0.017 0.000 2.372 121 H HA 0.201 4.756 4.556 -0.003 0.000 0.301 121 H C 2.013 177.492 175.328 0.251 0.000 1.065 121 H CA 1.205 57.315 56.048 0.103 0.000 1.364 121 H CB -0.203 29.603 29.762 0.074 0.000 1.406 121 H HN 0.091 nan 8.280 nan 0.000 0.521 122 A N 1.201 124.161 122.820 0.234 0.000 1.873 122 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 122 A C 2.067 179.753 177.584 0.171 0.000 1.193 122 A CA 2.155 54.291 52.037 0.166 0.000 0.629 122 A CB -0.482 18.538 19.000 0.035 0.000 0.826 122 A HN 0.533 nan 8.150 nan 0.000 0.447 123 E N -1.589 118.674 120.200 0.105 0.000 2.150 123 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 123 E C 1.735 178.371 176.600 0.060 0.000 0.985 123 E CA 1.128 57.567 56.400 0.064 0.000 0.814 123 E CB -0.272 29.445 29.700 0.028 0.000 0.752 123 E HN 0.716 nan 8.360 nan 0.000 0.466 124 F N 0.297 120.197 119.950 -0.082 0.000 2.046 124 F HA -0.219 4.307 4.527 -0.003 0.000 0.297 124 F C 1.636 177.313 175.800 -0.204 0.000 1.123 124 F CA 1.694 59.564 58.000 -0.217 0.000 1.199 124 F CB -0.415 38.347 39.000 -0.397 0.000 0.972 124 F HN 0.000 nan 8.300 nan 0.000 0.474 125 W N 0.727 122.052 121.300 0.042 0.000 2.388 125 W HA -0.132 4.527 4.660 -0.003 0.000 0.294 125 W C 2.664 179.103 176.519 -0.134 0.000 1.212 125 W CA 1.308 58.610 57.345 -0.073 0.000 1.271 125 W CB -0.913 28.632 29.460 0.142 0.000 1.126 125 W HN 0.145 nan 8.180 nan 0.000 0.535 126 Q N 0.991 120.873 119.800 0.137 0.000 2.297 126 Q HA -0.214 4.124 4.340 -0.002 0.000 0.208 126 Q C 2.175 178.152 176.000 -0.038 0.000 0.981 126 Q CA 1.306 57.137 55.803 0.046 0.000 0.876 126 Q CB -0.147 28.619 28.738 0.047 0.000 0.921 126 Q HN 0.308 nan 8.270 nan 0.000 0.446 127 R N -0.655 119.771 120.500 -0.123 0.000 2.334 127 R HA 0.038 4.377 4.340 -0.002 0.000 0.212 127 R C 1.479 177.632 176.300 -0.246 0.000 0.897 127 R CA 0.103 56.099 56.100 -0.173 0.000 1.056 127 R CB 0.378 30.564 30.300 -0.190 0.000 1.046 127 R HN 0.284 nan 8.270 nan 0.000 0.513 128 L N -0.383 120.656 121.223 -0.308 0.000 2.526 128 L HA 0.228 4.567 4.340 -0.002 0.000 0.210 128 L C 1.511 178.290 176.870 -0.151 0.000 1.048 128 L CA 0.934 55.580 54.840 -0.323 0.000 0.852 128 L CB -0.158 41.527 42.059 -0.623 0.000 1.128 128 L HN 0.063 nan 8.230 nan 0.000 0.482 129 L N 0.580 121.762 121.223 -0.068 0.000 2.013 129 L HA -0.094 4.244 4.340 -0.002 0.000 0.212 129 L C -1.039 175.794 176.870 -0.062 0.000 1.073 129 L CA 0.430 55.249 54.840 -0.036 0.000 0.753 129 L CB -1.931 40.107 42.059 -0.034 0.000 0.890 129 L HN 0.237 nan 8.230 nan 0.000 0.432 130 P HA -0.112 nan 4.420 nan 0.000 0.264 130 P C 0.316 177.587 177.300 -0.047 0.000 1.179 130 P CA 0.397 63.468 63.100 -0.048 0.000 0.763 130 P CB 0.448 32.122 31.700 -0.043 0.000 0.806 131 C N 0.955 120.233 119.300 -0.037 0.000 3.019 131 C HA 0.604 5.062 4.460 -0.002 0.000 0.295 131 C C 1.102 176.077 174.990 -0.025 0.000 1.256 131 C CA -0.059 58.941 59.018 -0.031 0.000 1.706 131 C CB -1.105 26.620 27.740 -0.026 0.000 2.153 131 C HN 0.577 nan 8.230 nan 0.000 0.618 132 A N 2.515 125.322 122.820 -0.022 0.000 2.462 132 A HA 0.537 4.856 4.320 -0.002 0.000 0.243 132 A C 0.954 178.526 177.584 -0.020 0.000 1.076 132 A CA 0.965 52.992 52.037 -0.017 0.000 0.773 132 A CB -0.389 18.604 19.000 -0.012 0.000 1.010 132 A HN 2.174 nan 8.150 nan 0.000 0.493 133 S N 0.000 115.690 115.700 -0.017 0.000 2.498 133 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 133 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 133 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517