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 1fn3_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 2 L N 6.816 128.040 121.223 0.001 0.000 2.257 2 L HA 0.729 5.069 4.340 0.000 0.000 0.290 2 L C 0.681 177.555 176.870 0.007 0.000 1.044 2 L CA 0.366 55.212 54.840 0.010 0.000 0.810 2 L CB 1.812 43.885 42.059 0.024 0.000 1.193 2 L HN 0.850 nan 8.230 nan 0.000 0.425 3 S N 4.730 120.433 115.700 0.004 0.000 2.632 3 S HA 0.374 4.844 4.470 0.000 0.000 0.267 3 S C -2.023 172.577 174.600 0.000 0.000 1.276 3 S CA -1.153 57.047 58.200 0.001 0.000 0.998 3 S CB 0.517 63.716 63.200 -0.001 0.000 0.953 3 S HN 0.518 nan 8.310 nan 0.000 0.547 4 P HA 0.171 nan 4.420 nan 0.000 0.242 4 P C 0.891 178.186 177.300 -0.007 0.000 1.197 4 P CA 0.404 63.500 63.100 -0.007 0.000 0.765 4 P CB -0.280 31.416 31.700 -0.008 0.000 0.936 5 A N 0.748 123.566 122.820 -0.004 0.000 1.854 5 A HA -0.178 4.143 4.320 0.000 0.000 0.214 5 A C 1.700 179.282 177.584 -0.003 0.000 1.192 5 A CA 1.965 54.000 52.037 -0.004 0.000 0.611 5 A CB -1.277 17.722 19.000 -0.003 0.000 0.832 5 A HN 0.147 nan 8.150 nan 0.000 0.442 6 D N 0.028 120.429 120.400 0.001 0.000 2.162 6 D HA -0.076 4.564 4.640 0.000 0.000 0.203 6 D C 1.910 178.200 176.300 -0.016 0.000 0.967 6 D CA 1.156 55.160 54.000 0.006 0.000 0.840 6 D CB -0.050 40.765 40.800 0.025 0.000 0.972 6 D HN 0.447 nan 8.370 nan 0.000 0.482 7 K N 0.478 120.867 120.400 -0.019 0.000 2.057 7 K HA -0.087 4.233 4.320 0.000 0.000 0.207 7 K C 2.085 178.651 176.600 -0.056 0.000 1.049 7 K CA 1.645 57.906 56.287 -0.043 0.000 0.931 7 K CB -0.595 31.890 32.500 -0.025 0.000 0.714 7 K HN 0.321 nan 8.250 nan 0.000 0.440 8 T N -1.167 113.368 114.554 -0.033 0.000 3.035 8 T HA -0.035 4.315 4.350 0.000 0.000 0.259 8 T C 1.705 176.394 174.700 -0.019 0.000 1.078 8 T CA 0.808 62.892 62.100 -0.026 0.000 1.132 8 T CB -0.239 68.620 68.868 -0.016 0.000 0.900 8 T HN 0.182 nan 8.240 nan 0.000 0.480 9 N N 1.660 120.351 118.700 -0.015 0.000 2.006 9 N HA -0.156 4.585 4.740 0.000 0.000 0.196 9 N C 2.019 177.533 175.510 0.007 0.000 1.057 9 N CA 2.424 55.475 53.050 0.001 0.000 0.853 9 N CB -0.384 38.107 38.487 0.008 0.000 1.051 9 N HN 0.348 nan 8.380 nan 0.000 0.423 10 V N -1.445 118.454 119.914 -0.025 0.000 2.720 10 V HA -0.078 4.042 4.120 0.000 0.000 0.256 10 V C 1.911 177.992 176.094 -0.021 0.000 1.082 10 V CA 1.352 63.628 62.300 -0.039 0.000 1.101 10 V CB -0.563 31.114 31.823 -0.243 0.000 0.693 10 V HN 0.238 nan 8.190 nan 0.000 0.479 11 K N 0.948 121.319 120.400 -0.048 0.000 2.209 11 K HA 0.038 4.358 4.320 0.000 0.000 0.204 11 K C 2.135 178.750 176.600 0.026 0.000 1.048 11 K CA 1.578 57.855 56.287 -0.015 0.000 0.940 11 K CB -0.281 32.200 32.500 -0.030 0.000 0.729 11 K HN 0.667 nan 8.250 nan 0.000 0.451 12 A N 0.214 123.049 122.820 0.025 0.000 2.014 12 A HA 0.246 4.566 4.320 0.000 0.000 0.210 12 A C 2.165 179.776 177.584 0.047 0.000 1.188 12 A CA 0.914 52.967 52.037 0.027 0.000 0.731 12 A CB -0.056 18.955 19.000 0.018 0.000 0.858 12 A HN 0.212 nan 8.150 nan 0.000 0.464 13 A N -0.795 122.073 122.820 0.079 0.000 1.826 13 A HA -0.106 4.215 4.320 0.000 0.000 0.214 13 A C 2.085 179.752 177.584 0.139 0.000 1.212 13 A CA 1.254 53.364 52.037 0.122 0.000 0.605 13 A CB -1.127 17.976 19.000 0.172 0.000 0.861 13 A HN 0.777 nan 8.150 nan 0.000 0.447 14 W N 1.273 122.566 121.300 -0.011 0.000 2.387 14 W HA -0.126 4.534 4.660 -0.000 0.000 0.272 14 W C 1.866 178.371 176.519 -0.022 0.000 1.224 14 W CA 1.407 58.745 57.345 -0.012 0.000 1.210 14 W CB -0.362 29.052 29.460 -0.077 0.000 1.125 14 W HN 0.382 nan 8.180 nan 0.000 0.572 15 G N 1.028 109.856 108.800 0.046 0.000 2.450 15 G HA2 -0.285 3.676 3.960 0.000 0.000 0.220 15 G HA3 -0.285 3.676 3.960 0.000 0.000 0.220 15 G C 1.564 176.397 174.900 -0.113 0.000 1.130 15 G CA 0.633 45.718 45.100 -0.025 0.000 0.760 15 G HN 0.047 nan 8.290 nan 0.000 0.557 16 K N 0.311 120.645 120.400 -0.110 0.000 2.362 16 K HA 0.078 4.398 4.320 0.000 0.000 0.200 16 K C 2.458 178.929 176.600 -0.215 0.000 1.046 16 K CA 0.213 56.431 56.287 -0.116 0.000 0.952 16 K CB -0.220 32.244 32.500 -0.061 0.000 0.753 16 K HN 0.319 nan 8.250 nan 0.000 0.466 17 V N 0.160 119.831 119.914 -0.405 0.000 2.231 17 V HA -0.124 3.996 4.120 0.000 0.000 0.240 17 V C 1.997 177.836 176.094 -0.424 0.000 1.039 17 V CA 1.930 63.857 62.300 -0.621 0.000 0.998 17 V CB -1.014 30.162 31.823 -1.078 0.000 0.639 17 V HN 0.540 nan 8.190 nan 0.000 0.451 18 G N 0.513 109.067 108.800 -0.410 0.000 2.879 18 G HA2 -0.448 3.512 3.960 0.000 0.000 0.353 18 G HA3 -0.448 3.512 3.960 0.000 0.000 0.353 18 G C 1.320 176.086 174.900 -0.223 0.000 1.182 18 G CA 1.296 46.256 45.100 -0.235 0.000 0.957 18 G HN 1.234 nan 8.290 nan 0.000 0.587 19 A N -0.777 121.900 122.820 -0.238 0.000 2.209 19 A HA 0.196 4.516 4.320 0.000 0.000 0.212 19 A C 1.758 179.104 177.584 -0.398 0.000 1.158 19 A CA 1.796 53.666 52.037 -0.278 0.000 0.742 19 A CB -0.422 18.402 19.000 -0.293 0.000 0.790 19 A HN 0.729 nan 8.150 nan 0.000 0.472 20 H N -1.173 117.640 119.070 -0.428 0.000 2.539 20 H HA 0.268 4.824 4.556 0.000 0.000 0.269 20 H C 2.175 177.187 175.328 -0.527 0.000 0.980 20 H CA 0.656 56.327 56.048 -0.628 0.000 1.152 20 H CB 0.135 29.079 29.762 -1.363 0.000 1.407 20 H HN 0.544 nan 8.280 nan 0.000 0.564 21 A N 0.619 123.283 122.820 -0.261 0.000 2.070 21 A HA -0.070 4.250 4.320 0.000 0.000 0.220 21 A C 2.646 180.242 177.584 0.020 0.000 1.159 21 A CA 1.343 53.325 52.037 -0.092 0.000 0.656 21 A CB -0.692 18.308 19.000 -0.000 0.000 0.800 21 A HN 0.427 nan 8.150 nan 0.000 0.453 22 G N 0.025 108.815 108.800 -0.017 0.000 2.408 22 G HA2 -0.085 3.875 3.960 0.000 0.000 0.215 22 G HA3 -0.085 3.875 3.960 0.000 0.000 0.215 22 G C 1.394 176.325 174.900 0.052 0.000 1.156 22 G CA 0.885 45.995 45.100 0.018 0.000 0.793 22 G HN 0.721 nan 8.290 nan 0.000 0.535 23 E N -0.423 119.821 120.200 0.074 0.000 2.075 23 E HA 0.019 4.370 4.350 0.000 0.000 0.190 23 E C 1.393 178.101 176.600 0.180 0.000 0.969 23 E CA 0.167 56.640 56.400 0.120 0.000 0.815 23 E CB -0.411 29.372 29.700 0.138 0.000 0.776 23 E HN 0.536 nan 8.360 nan 0.000 0.457 24 Y N 1.068 121.332 120.300 -0.061 0.000 2.572 24 Y HA 0.015 4.565 4.550 0.000 0.000 0.340 24 Y C 1.614 177.535 175.900 0.034 0.000 1.224 24 Y CA -0.168 57.903 58.100 -0.049 0.000 1.260 24 Y CB 0.214 38.606 38.460 -0.112 0.000 1.078 24 Y HN 0.207 nan 8.280 nan 0.000 0.491 25 G N -1.700 107.206 108.800 0.175 0.000 2.645 25 G HA2 0.055 4.015 3.960 0.000 0.000 0.210 25 G HA3 0.055 4.015 3.960 0.000 0.000 0.210 25 G C 1.546 176.480 174.900 0.056 0.000 1.304 25 G CA 0.437 45.614 45.100 0.129 0.000 0.556 25 G HN 0.271 nan 8.290 nan 0.000 1.003 26 A N 1.346 124.207 122.820 0.068 0.000 1.948 26 A HA -0.053 4.268 4.320 0.000 0.000 0.220 26 A C 1.940 179.547 177.584 0.038 0.000 1.177 26 A CA 2.115 54.187 52.037 0.059 0.000 0.636 26 A CB -0.309 18.734 19.000 0.072 0.000 0.815 26 A HN 0.384 nan 8.150 nan 0.000 0.449 27 E N -0.807 119.421 120.200 0.046 0.000 2.472 27 E HA 0.229 4.579 4.350 0.000 0.000 0.196 27 E C 1.688 178.276 176.600 -0.020 0.000 1.033 27 E CA 0.637 57.055 56.400 0.031 0.000 0.886 27 E CB -0.029 29.709 29.700 0.064 0.000 0.944 27 E HN 0.579 nan 8.360 nan 0.000 0.492 28 A N 0.872 123.680 122.820 -0.020 0.000 2.208 28 A HA 0.112 4.433 4.320 0.000 0.000 0.209 28 A C 2.042 179.556 177.584 -0.117 0.000 1.161 28 A CA 0.216 52.228 52.037 -0.041 0.000 0.782 28 A CB -0.206 18.805 19.000 0.019 0.000 0.816 28 A HN 0.099 nan 8.150 nan 0.000 0.477 29 L N -1.422 119.680 121.223 -0.203 0.000 2.130 29 L HA 0.003 4.344 4.340 0.000 0.000 0.200 29 L C 2.441 178.908 176.870 -0.672 0.000 1.075 29 L CA 0.947 55.491 54.840 -0.492 0.000 0.768 29 L CB -0.276 41.455 42.059 -0.548 0.000 0.933 29 L HN 0.411 nan 8.230 nan 0.000 0.451 30 E N 0.233 120.207 120.200 -0.376 0.000 2.396 30 E HA -0.232 4.118 4.350 0.000 0.000 0.200 30 E C 2.105 178.686 176.600 -0.032 0.000 1.023 30 E CA 0.822 57.153 56.400 -0.115 0.000 0.857 30 E CB 0.238 29.962 29.700 0.040 0.000 0.775 30 E HN 0.317 nan 8.360 nan 0.000 0.525 31 R N -0.320 120.134 120.500 -0.077 0.000 2.080 31 R HA 0.073 4.413 4.340 0.000 0.000 0.222 31 R C 2.447 178.771 176.300 0.041 0.000 1.107 31 R CA 0.880 56.964 56.100 -0.027 0.000 0.980 31 R CB -0.099 30.172 30.300 -0.049 0.000 0.879 31 R HN 0.179 nan 8.270 nan 0.000 0.439 32 M N -0.228 119.390 119.600 0.029 0.000 2.296 32 M HA -0.125 4.356 4.480 0.000 0.000 0.265 32 M C 0.816 177.299 176.300 0.305 0.000 1.064 32 M CA 1.548 56.961 55.300 0.188 0.000 1.109 32 M CB 0.079 32.697 32.600 0.029 0.000 1.396 32 M HN 0.067 nan 8.290 nan 0.000 0.430 33 F N 0.981 120.953 119.950 0.036 0.000 2.074 33 F HA -0.044 4.485 4.527 0.004 0.000 0.293 33 F C 2.085 177.896 175.800 0.018 0.000 1.116 33 F CA 1.189 59.191 58.000 0.004 0.000 1.212 33 F CB -1.222 37.749 39.000 -0.049 0.000 0.998 33 F HN 0.120 nan 8.300 nan 0.000 0.471 34 L N -1.066 120.283 121.223 0.210 0.000 2.291 34 L HA -0.130 4.210 4.340 0.000 0.000 0.214 34 L C 2.162 179.032 176.870 -0.001 0.000 1.120 34 L CA 0.757 55.644 54.840 0.079 0.000 0.799 34 L CB -0.515 41.568 42.059 0.039 0.000 0.925 34 L HN 0.025 nan 8.230 nan 0.000 0.446 35 S N -1.103 114.574 115.700 -0.039 0.000 2.357 35 S HA 0.148 4.618 4.470 0.000 0.000 0.209 35 S C 0.386 174.802 174.600 -0.307 0.000 1.023 35 S CA 0.178 58.215 58.200 -0.272 0.000 0.933 35 S CB -0.128 62.775 63.200 -0.495 0.000 0.897 35 S HN 0.057 nan 8.310 nan 0.000 0.529 36 F N 3.088 123.093 119.950 0.091 0.000 2.424 36 F HA 0.371 4.898 4.527 -0.000 0.000 0.356 36 F C -2.082 173.781 175.800 0.106 0.000 1.110 36 F CA -2.145 55.911 58.000 0.093 0.000 1.161 36 F CB 0.811 39.871 39.000 0.100 0.000 1.115 36 F HN 0.099 nan 8.300 nan 0.000 0.507 37 P HA 0.091 nan 4.420 nan 0.000 0.248 37 P C 0.375 177.769 177.300 0.155 0.000 1.708 37 P CA 0.048 63.237 63.100 0.149 0.000 1.062 37 P CB 0.115 31.867 31.700 0.087 0.000 1.562 38 T N -4.266 110.418 114.554 0.216 0.000 3.393 38 T HA 0.208 4.558 4.350 0.000 0.000 0.298 38 T C 0.336 175.227 174.700 0.319 0.000 1.004 38 T CA -0.084 62.149 62.100 0.222 0.000 0.956 38 T CB -0.740 68.242 68.868 0.190 0.000 1.182 38 T HN -0.058 nan 8.240 nan 0.000 0.497 39 T N 0.293 115.041 114.554 0.323 0.000 3.058 39 T HA 0.227 4.578 4.350 0.000 0.000 0.278 39 T C 1.051 176.051 174.700 0.500 0.000 0.974 39 T CA -0.420 61.915 62.100 0.393 0.000 0.893 39 T CB 0.224 69.286 68.868 0.322 0.000 1.138 39 T HN 0.546 nan 8.240 nan 0.000 0.529 40 K N 1.289 121.830 120.400 0.235 0.000 2.358 40 K HA 0.180 4.500 4.320 0.000 0.000 0.200 40 K C 1.775 178.456 176.600 0.135 0.000 1.030 40 K CA 0.199 56.440 56.287 -0.077 0.000 1.097 40 K CB -0.258 31.929 32.500 -0.521 0.000 0.862 40 K HN 0.227 nan 8.250 nan 0.000 0.534 41 T N -1.868 112.821 114.554 0.226 0.000 3.055 41 T HA -0.050 4.300 4.350 0.000 0.000 0.265 41 T C 1.206 175.884 174.700 -0.036 0.000 1.111 41 T CA 0.572 62.701 62.100 0.047 0.000 1.118 41 T CB -0.416 68.424 68.868 -0.046 0.000 0.909 41 T HN 0.199 nan 8.240 nan 0.000 0.501 42 Y N 0.517 120.890 120.300 0.122 0.000 2.517 42 Y HA 0.385 4.937 4.550 0.002 0.000 0.281 42 Y C 0.288 176.032 175.900 -0.260 0.000 1.125 42 Y CA -0.973 57.090 58.100 -0.062 0.000 1.283 42 Y CB -0.025 38.360 38.460 -0.125 0.000 1.042 42 Y HN 0.204 nan 8.280 nan 0.000 0.547 43 F N 1.561 121.473 119.950 -0.064 0.000 2.366 43 F HA 0.383 4.909 4.527 -0.001 0.000 0.357 43 F C -1.969 173.770 175.800 -0.101 0.000 1.107 43 F CA -3.294 54.494 58.000 -0.353 0.000 1.208 43 F CB 0.697 39.377 39.000 -0.533 0.000 1.464 43 F HN -0.120 nan 8.300 nan 0.000 0.501 44 P HA -0.061 nan 4.420 nan 0.000 0.228 44 P C 1.198 178.681 177.300 0.305 0.000 1.166 44 P CA 1.221 64.458 63.100 0.229 0.000 0.812 44 P CB 0.141 31.936 31.700 0.158 0.000 0.857 45 H N -1.595 117.582 119.070 0.179 0.000 2.465 45 H HA 0.180 4.735 4.556 -0.001 0.000 0.289 45 H C 1.474 176.982 175.328 0.300 0.000 1.022 45 H CA -0.368 55.803 56.048 0.205 0.000 1.340 45 H CB -1.601 28.281 29.762 0.199 0.000 1.437 45 H HN 0.075 nan 8.280 nan 0.000 0.539 46 F N 1.552 121.398 119.950 -0.173 0.000 2.142 46 F HA 0.084 4.610 4.527 -0.002 0.000 0.262 46 F C 0.842 176.643 175.800 0.001 0.000 1.157 46 F CA 0.372 58.324 58.000 -0.081 0.000 1.267 46 F CB 0.317 39.324 39.000 0.012 0.000 1.637 46 F HN 0.096 nan 8.300 nan 0.000 0.484 47 D N -0.197 120.350 120.400 0.244 0.000 2.934 47 D HA 0.320 4.960 4.640 0.000 0.000 0.230 47 D C -0.819 175.557 176.300 0.128 0.000 1.204 47 D CA -0.340 53.734 54.000 0.123 0.000 0.873 47 D CB 1.770 42.617 40.800 0.078 0.000 1.645 47 D HN 0.284 nan 8.370 nan 0.000 0.502 48 L N 2.046 123.286 121.223 0.028 0.000 3.108 48 L HA 0.260 4.600 4.340 0.000 0.000 0.251 48 L C 0.571 177.495 176.870 0.089 0.000 1.315 48 L CA -0.430 54.400 54.840 -0.016 0.000 1.048 48 L CB 0.194 42.092 42.059 -0.268 0.000 1.432 48 L HN 0.171 nan 8.230 nan 0.000 0.543 49 S N -2.371 113.402 115.700 0.121 0.000 2.578 49 S HA 0.416 4.886 4.470 0.000 0.000 0.301 49 S C -0.275 174.434 174.600 0.181 0.000 1.091 49 S CA -0.637 57.637 58.200 0.124 0.000 1.032 49 S CB 1.647 64.896 63.200 0.081 0.000 1.064 49 S HN 0.296 nan 8.310 nan 0.000 0.508 50 H N 1.136 120.242 119.070 0.060 0.000 3.001 50 H HA 0.340 4.895 4.556 -0.000 0.000 0.334 50 H C 1.625 176.982 175.328 0.048 0.000 1.034 50 H CA 1.433 57.514 56.048 0.055 0.000 1.420 50 H CB -0.080 29.706 29.762 0.040 0.000 1.405 50 H HN 1.378 nan 8.280 nan 0.000 0.593 51 G N 3.744 112.330 108.800 -0.356 0.000 2.305 51 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 51 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 51 G C 0.258 175.097 174.900 -0.102 0.000 1.036 51 G CA 0.714 45.627 45.100 -0.312 0.000 0.887 51 G HN 0.869 nan 8.290 nan 0.000 0.505 52 S N -0.277 115.417 115.700 -0.010 0.000 2.416 52 S HA 0.612 5.082 4.470 0.000 0.000 0.287 52 S C 1.730 176.321 174.600 -0.014 0.000 1.139 52 S CA 0.623 58.824 58.200 0.001 0.000 1.058 52 S CB 0.969 64.199 63.200 0.050 0.000 0.967 52 S HN 1.767 nan 8.310 nan 0.000 0.495 53 A N 4.097 126.893 122.820 -0.040 0.000 2.310 53 A HA -0.155 4.166 4.320 0.000 0.000 0.216 53 A C 1.926 179.461 177.584 -0.082 0.000 1.197 53 A CA 1.685 53.696 52.037 -0.045 0.000 0.690 53 A CB -0.547 18.425 19.000 -0.046 0.000 0.779 53 A HN 0.900 nan 8.150 nan 0.000 0.496 54 Q N -1.358 118.360 119.800 -0.138 0.000 2.063 54 Q HA 0.009 4.350 4.340 0.000 0.000 0.194 54 Q C 2.120 178.053 176.000 -0.112 0.000 0.974 54 Q CA 1.494 57.069 55.803 -0.380 0.000 0.827 54 Q CB -0.070 28.294 28.738 -0.624 0.000 0.902 54 Q HN 0.415 nan 8.270 nan 0.000 0.462 55 V N 1.088 121.083 119.914 0.134 0.000 2.244 55 V HA -0.242 3.878 4.120 0.000 0.000 0.244 55 V C 2.129 178.355 176.094 0.218 0.000 1.042 55 V CA 2.042 64.546 62.300 0.340 0.000 1.006 55 V CB -0.630 31.365 31.823 0.286 0.000 0.641 55 V HN 0.348 nan 8.190 nan 0.000 0.446 56 K N 0.842 121.312 120.400 0.117 0.000 2.366 56 K HA -0.178 4.142 4.320 0.000 0.000 0.202 56 K C 1.764 178.408 176.600 0.074 0.000 1.045 56 K CA 1.833 58.164 56.287 0.073 0.000 0.934 56 K CB -0.471 32.045 32.500 0.026 0.000 0.746 56 K HN 0.511 nan 8.250 nan 0.000 0.470 57 G N -1.440 107.415 108.800 0.091 0.000 2.651 57 G HA2 -0.143 3.817 3.960 0.000 0.000 0.207 57 G HA3 -0.143 3.817 3.960 0.000 0.000 0.207 57 G C 1.148 176.150 174.900 0.170 0.000 1.131 57 G CA 0.145 45.296 45.100 0.085 0.000 0.816 57 G HN 0.349 nan 8.290 nan 0.000 0.534 58 H N 1.288 120.427 119.070 0.114 0.000 2.456 58 H HA -0.002 4.555 4.556 0.002 0.000 0.296 58 H C 2.578 178.005 175.328 0.164 0.000 1.079 58 H CA 1.198 57.371 56.048 0.209 0.000 1.322 58 H CB -0.367 29.638 29.762 0.406 0.000 1.388 58 H HN 0.258 nan 8.280 nan 0.000 0.538 59 G N -0.236 108.630 108.800 0.110 0.000 2.471 59 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 59 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 59 G C 1.614 176.551 174.900 0.061 0.000 1.125 59 G CA 0.252 45.383 45.100 0.051 0.000 0.775 59 G HN 0.323 nan 8.290 nan 0.000 0.548 60 K N 0.070 120.513 120.400 0.072 0.000 2.444 60 K HA 0.139 4.459 4.320 0.000 0.000 0.193 60 K C 1.830 178.477 176.600 0.078 0.000 1.024 60 K CA 0.097 56.427 56.287 0.072 0.000 1.077 60 K CB 0.026 32.563 32.500 0.061 0.000 0.833 60 K HN 0.215 nan 8.250 nan 0.000 0.517 61 K N -0.080 120.359 120.400 0.064 0.000 2.157 61 K HA -0.021 4.299 4.320 0.000 0.000 0.207 61 K C 1.865 178.481 176.600 0.027 0.000 1.030 61 K CA 0.842 57.168 56.287 0.065 0.000 0.965 61 K CB -0.094 32.485 32.500 0.133 0.000 0.877 61 K HN 0.016 nan 8.250 nan 0.000 0.460 62 V N 0.163 120.035 119.914 -0.069 0.000 2.759 62 V HA -0.060 4.060 4.120 0.000 0.000 0.256 62 V C 1.854 177.984 176.094 0.060 0.000 1.080 62 V CA 1.898 64.186 62.300 -0.021 0.000 1.101 62 V CB -0.288 31.491 31.823 -0.074 0.000 0.698 62 V HN 0.268 nan 8.190 nan 0.000 0.477 63 A N -0.310 122.578 122.820 0.113 0.000 1.861 63 A HA -0.069 4.251 4.320 0.000 0.000 0.212 63 A C 2.077 179.823 177.584 0.270 0.000 1.199 63 A CA 1.246 53.439 52.037 0.259 0.000 0.613 63 A CB -0.763 18.410 19.000 0.289 0.000 0.846 63 A HN 0.529 nan 8.150 nan 0.000 0.446 64 D N 0.031 120.539 120.400 0.180 0.000 2.309 64 D HA -0.049 4.592 4.640 0.000 0.000 0.212 64 D C 1.856 178.237 176.300 0.136 0.000 0.968 64 D CA 1.156 55.249 54.000 0.156 0.000 0.882 64 D CB 0.088 40.950 40.800 0.105 0.000 0.918 64 D HN 0.427 nan 8.370 nan 0.000 0.503 65 A N 0.062 122.949 122.820 0.111 0.000 2.095 65 A HA 0.002 4.322 4.320 0.000 0.000 0.212 65 A C 1.919 179.543 177.584 0.066 0.000 1.162 65 A CA 0.090 52.175 52.037 0.080 0.000 0.753 65 A CB -0.010 19.028 19.000 0.064 0.000 0.840 65 A HN 0.133 nan 8.150 nan 0.000 0.468 66 L N -0.585 120.677 121.223 0.064 0.000 2.313 66 L HA 0.014 4.355 4.340 0.000 0.000 0.214 66 L C 2.366 179.235 176.870 -0.002 0.000 1.119 66 L CA 1.953 56.769 54.840 -0.040 0.000 0.809 66 L CB -0.689 41.257 42.059 -0.189 0.000 0.933 66 L HN 0.314 nan 8.230 nan 0.000 0.449 67 T N -0.435 114.229 114.554 0.184 0.000 2.708 67 T HA -0.128 4.222 4.350 0.000 0.000 0.266 67 T C 1.672 176.471 174.700 0.165 0.000 1.037 67 T CA 1.421 63.687 62.100 0.277 0.000 1.146 67 T CB -0.145 68.899 68.868 0.294 0.000 0.865 67 T HN 0.299 nan 8.240 nan 0.000 0.435 68 N N 0.797 119.584 118.700 0.144 0.000 2.459 68 N HA 0.110 4.850 4.740 0.000 0.000 0.181 68 N C 1.833 177.440 175.510 0.162 0.000 1.046 68 N CA 0.705 53.846 53.050 0.152 0.000 0.904 68 N CB -0.092 38.462 38.487 0.113 0.000 0.964 68 N HN 0.394 nan 8.380 nan 0.000 0.444 69 A N 0.341 123.241 122.820 0.132 0.000 1.898 69 A HA -0.021 4.299 4.320 0.000 0.000 0.214 69 A C 2.360 180.072 177.584 0.213 0.000 1.183 69 A CA 0.869 53.002 52.037 0.160 0.000 0.622 69 A CB -0.492 18.569 19.000 0.101 0.000 0.824 69 A HN 0.073 nan 8.150 nan 0.000 0.444 70 V N 0.209 120.204 119.914 0.135 0.000 2.295 70 V HA -0.238 3.882 4.120 0.000 0.000 0.246 70 V C 2.999 179.078 176.094 -0.025 0.000 1.049 70 V CA 1.921 64.165 62.300 -0.094 0.000 1.024 70 V CB -1.633 30.009 31.823 -0.302 0.000 0.648 70 V HN 0.567 nan 8.190 nan 0.000 0.447 71 A N -0.282 122.559 122.820 0.035 0.000 1.851 71 A HA -0.255 4.066 4.320 0.000 0.000 0.216 71 A C 1.867 179.393 177.584 -0.095 0.000 1.195 71 A CA 2.138 54.176 52.037 0.003 0.000 0.622 71 A CB -0.843 18.212 19.000 0.091 0.000 0.831 71 A HN 0.698 nan 8.150 nan 0.000 0.444 72 H N -1.341 117.751 119.070 0.037 0.000 2.660 72 H HA 0.314 4.870 4.556 0.001 0.000 0.310 72 H C 1.240 176.591 175.328 0.038 0.000 1.080 72 H CA 0.401 56.468 56.048 0.032 0.000 1.145 72 H CB 0.467 30.247 29.762 0.031 0.000 1.432 72 H HN 0.211 nan 8.280 nan 0.000 0.542 73 V N -0.075 119.882 119.914 0.072 0.000 2.626 73 V HA -0.212 3.908 4.120 0.000 0.000 0.252 73 V C 0.940 177.062 176.094 0.046 0.000 1.067 73 V CA 2.057 64.407 62.300 0.084 0.000 1.081 73 V CB 0.000 31.856 31.823 0.054 0.000 0.686 73 V HN 0.550 nan 8.190 nan 0.000 0.468 74 D N 0.119 120.521 120.400 0.004 0.000 2.265 74 D HA -0.101 4.540 4.640 0.000 0.000 0.208 74 D C 0.760 177.078 176.300 0.031 0.000 0.977 74 D CA 1.424 55.423 54.000 -0.002 0.000 0.871 74 D CB 0.003 40.779 40.800 -0.039 0.000 0.925 74 D HN 0.471 nan 8.370 nan 0.000 0.485 75 D N -1.485 118.957 120.400 0.069 0.000 3.285 75 D HA 0.152 4.793 4.640 0.000 0.000 0.273 75 D C 0.624 176.978 176.300 0.090 0.000 1.295 75 D CA -0.167 53.880 54.000 0.078 0.000 0.762 75 D CB -0.137 40.719 40.800 0.093 0.000 1.379 75 D HN -0.110 nan 8.370 nan 0.000 0.612 76 M N 0.565 120.206 119.600 0.068 0.000 2.065 76 M HA -0.051 4.429 4.480 0.000 0.000 0.259 76 M C -0.790 175.521 176.300 0.019 0.000 1.069 76 M CA 1.918 57.248 55.300 0.050 0.000 1.110 76 M CB -0.722 31.890 32.600 0.019 0.000 1.328 76 M HN 0.156 nan 8.290 nan 0.000 0.405 77 P HA -0.168 nan 4.420 nan 0.000 0.218 77 P C -0.093 177.211 177.300 0.007 0.000 1.146 77 P CA 1.632 64.730 63.100 -0.003 0.000 0.820 77 P CB -0.384 31.313 31.700 -0.005 0.000 0.778 78 N N -2.031 116.679 118.700 0.017 0.000 2.171 78 N HA 0.239 4.979 4.740 0.000 0.000 0.212 78 N C 1.415 176.921 175.510 -0.006 0.000 1.184 78 N CA 0.104 53.160 53.050 0.009 0.000 0.888 78 N CB 0.236 38.733 38.487 0.017 0.000 1.038 78 N HN -0.008 nan 8.380 nan 0.000 0.517 79 A N 0.721 123.548 122.820 0.011 0.000 1.930 79 A HA 0.082 4.402 4.320 0.000 0.000 0.215 79 A C 0.574 178.135 177.584 -0.038 0.000 1.176 79 A CA 1.066 53.097 52.037 -0.010 0.000 0.632 79 A CB -0.156 18.901 19.000 0.095 0.000 0.819 79 A HN 0.246 nan 8.150 nan 0.000 0.445 80 L N -3.437 117.781 121.223 -0.008 0.000 2.435 80 L HA 0.461 4.802 4.340 0.000 0.000 0.259 80 L C 0.581 177.462 176.870 0.020 0.000 1.563 80 L CA 0.467 55.308 54.840 0.003 0.000 0.789 80 L CB -0.199 41.869 42.059 0.016 0.000 0.989 80 L HN 0.007 nan 8.230 nan 0.000 0.522 81 S N 1.361 117.070 115.700 0.015 0.000 2.387 81 S HA 0.014 4.484 4.470 0.000 0.000 0.226 81 S C 1.978 176.607 174.600 0.049 0.000 1.026 81 S CA 1.298 59.515 58.200 0.029 0.000 0.972 81 S CB 0.159 63.369 63.200 0.017 0.000 0.814 81 S HN 0.760 nan 8.310 nan 0.000 0.477 82 A N 0.689 123.532 122.820 0.038 0.000 2.067 82 A HA 0.168 4.489 4.320 0.000 0.000 0.219 82 A C 2.100 179.727 177.584 0.071 0.000 1.158 82 A CA 1.150 53.214 52.037 0.045 0.000 0.661 82 A CB -0.563 18.453 19.000 0.027 0.000 0.801 82 A HN 0.574 nan 8.150 nan 0.000 0.452 83 L N -0.800 120.470 121.223 0.078 0.000 2.202 83 L HA 0.011 4.351 4.340 0.000 0.000 0.205 83 L C 2.641 179.633 176.870 0.204 0.000 1.083 83 L CA 1.537 56.443 54.840 0.110 0.000 0.790 83 L CB -0.117 41.999 42.059 0.096 0.000 0.942 83 L HN 0.389 nan 8.230 nan 0.000 0.452 84 S N -1.312 114.485 115.700 0.160 0.000 2.507 84 S HA -0.115 4.356 4.470 0.000 0.000 0.235 84 S C 1.245 175.990 174.600 0.242 0.000 0.988 84 S CA 1.337 59.636 58.200 0.166 0.000 0.944 84 S CB -0.303 62.939 63.200 0.071 0.000 0.762 84 S HN 0.492 nan 8.310 nan 0.000 0.526 85 D N 0.940 121.483 120.400 0.239 0.000 3.012 85 D HA 0.165 4.805 4.640 0.000 0.000 0.284 85 D C 1.618 178.094 176.300 0.294 0.000 1.259 85 D CA 0.294 54.479 54.000 0.308 0.000 1.036 85 D CB -0.768 40.168 40.800 0.227 0.000 1.167 85 D HN 0.288 nan 8.370 nan 0.000 0.429 86 L N 1.764 123.093 121.223 0.178 0.000 2.683 86 L HA -0.205 4.135 4.340 0.000 0.000 0.236 86 L C 2.063 178.981 176.870 0.080 0.000 1.179 86 L CA 0.828 55.734 54.840 0.110 0.000 0.822 86 L CB -0.450 41.639 42.059 0.049 0.000 0.952 86 L HN 0.177 nan 8.230 nan 0.000 0.455 87 H N -0.999 118.173 119.070 0.169 0.000 2.344 87 H HA 0.191 4.747 4.556 0.000 0.000 0.307 87 H C 1.820 177.206 175.328 0.096 0.000 1.057 87 H CA 1.199 57.350 56.048 0.172 0.000 1.373 87 H CB 0.224 30.157 29.762 0.286 0.000 1.421 87 H HN 0.329 nan 8.280 nan 0.000 0.532 88 A N 0.517 123.470 122.820 0.222 0.000 2.507 88 A HA 0.124 4.445 4.320 0.000 0.000 0.270 88 A C 0.501 177.818 177.584 -0.445 0.000 1.318 88 A CA -0.050 51.888 52.037 -0.166 0.000 0.924 88 A CB -0.093 18.785 19.000 -0.204 0.000 1.061 88 A HN 0.434 nan 8.150 nan 0.000 0.516 89 H N -2.261 116.835 119.070 0.044 0.000 3.881 89 H HA 0.186 4.742 4.556 0.000 0.000 0.256 89 H C 1.200 176.535 175.328 0.011 0.000 1.069 89 H CA 0.119 56.178 56.048 0.018 0.000 1.145 89 H CB 0.583 30.366 29.762 0.035 0.000 1.445 89 H HN 0.279 nan 8.280 nan 0.000 0.700 90 K N 1.260 121.738 120.400 0.130 0.000 2.557 90 K HA 0.224 4.544 4.320 0.000 0.000 0.246 90 K C 0.008 176.627 176.600 0.031 0.000 1.206 90 K CA 0.277 56.606 56.287 0.069 0.000 0.820 90 K CB 0.227 32.766 32.500 0.065 0.000 1.588 90 K HN 0.115 nan 8.250 nan 0.000 0.409 91 L N 1.748 122.994 121.223 0.039 0.000 2.343 91 L HA 0.578 4.919 4.340 0.000 0.000 0.278 91 L C -0.470 176.468 176.870 0.112 0.000 0.996 91 L CA -0.882 53.977 54.840 0.031 0.000 0.831 91 L CB 1.700 43.755 42.059 -0.007 0.000 1.232 91 L HN 0.081 nan 8.230 nan 0.000 0.413 92 R N 2.385 122.924 120.500 0.064 0.000 2.368 92 R HA 0.556 4.896 4.340 0.000 0.000 0.302 92 R C 0.427 176.807 176.300 0.133 0.000 1.002 92 R CA -0.462 55.681 56.100 0.073 0.000 0.929 92 R CB 1.943 32.129 30.300 -0.190 0.000 1.073 92 R HN 0.696 nan 8.270 nan 0.000 0.464 93 V N -1.634 118.336 119.914 0.093 0.000 3.483 93 V HA 0.101 4.222 4.120 0.000 0.000 0.301 93 V C -0.153 175.763 176.094 -0.298 0.000 1.389 93 V CA 0.067 62.265 62.300 -0.170 0.000 1.101 93 V CB -1.012 30.543 31.823 -0.446 0.000 0.971 93 V HN 0.984 nan 8.190 nan 0.000 0.434 94 D N 1.130 121.517 120.400 -0.021 0.000 5.167 94 D HA -0.111 4.529 4.640 0.000 0.000 0.237 94 D C -1.081 175.198 176.300 -0.034 0.000 1.278 94 D CA 0.785 54.816 54.000 0.052 0.000 1.266 94 D CB -0.076 40.781 40.800 0.096 0.000 0.704 94 D HN 0.343 nan 8.370 nan 0.000 0.350 95 P HA -0.305 nan 4.420 nan 0.000 0.224 95 P C 1.608 179.007 177.300 0.165 0.000 1.153 95 P CA 2.781 66.015 63.100 0.224 0.000 0.947 95 P CB -0.281 31.512 31.700 0.155 0.000 0.790 96 V N -2.565 117.387 119.914 0.064 0.000 2.913 96 V HA -0.122 3.999 4.120 0.000 0.000 0.260 96 V C 2.083 178.152 176.094 -0.041 0.000 1.098 96 V CA 1.962 64.269 62.300 0.012 0.000 1.121 96 V CB -1.399 30.424 31.823 -0.000 0.000 0.714 96 V HN 0.087 nan 8.190 nan 0.000 0.487 97 N N 0.155 118.805 118.700 -0.083 0.000 2.300 97 N HA -0.021 4.719 4.740 0.000 0.000 0.179 97 N C 1.654 177.087 175.510 -0.129 0.000 1.016 97 N CA 1.535 54.479 53.050 -0.176 0.000 0.876 97 N CB -0.187 38.092 38.487 -0.347 0.000 0.979 97 N HN 0.632 nan 8.380 nan 0.000 0.432 98 F N 1.885 121.756 119.950 -0.131 0.000 2.250 98 F HA -0.101 4.427 4.527 0.002 0.000 0.301 98 F C 2.377 178.106 175.800 -0.119 0.000 1.077 98 F CA 0.879 58.803 58.000 -0.127 0.000 1.348 98 F CB 0.166 39.074 39.000 -0.153 0.000 1.040 98 F HN -0.050 nan 8.300 nan 0.000 0.509 99 K N 0.342 120.786 120.400 0.072 0.000 2.062 99 K HA -0.050 4.270 4.320 0.000 0.000 0.205 99 K C 1.719 178.274 176.600 -0.075 0.000 1.051 99 K CA 0.921 57.202 56.287 -0.011 0.000 0.941 99 K CB -0.582 31.889 32.500 -0.049 0.000 0.719 99 K HN 0.328 nan 8.250 nan 0.000 0.440 100 L N 1.208 122.316 121.223 -0.192 0.000 2.784 100 L HA -0.084 4.256 4.340 0.000 0.000 0.247 100 L C 1.629 178.405 176.870 -0.156 0.000 1.162 100 L CA 0.382 54.976 54.840 -0.410 0.000 0.881 100 L CB -0.181 41.572 42.059 -0.509 0.000 1.032 100 L HN 0.146 nan 8.230 nan 0.000 0.446 101 L N -2.839 118.368 121.223 -0.028 0.000 3.689 101 L HA 0.085 4.425 4.340 0.000 0.000 0.344 101 L C 1.695 178.591 176.870 0.044 0.000 1.221 101 L CA 0.334 55.188 54.840 0.023 0.000 1.171 101 L CB 0.431 42.504 42.059 0.023 0.000 1.540 101 L HN -0.001 nan 8.230 nan 0.000 0.631 102 S N -1.522 114.209 115.700 0.051 0.000 2.558 102 S HA -0.080 4.391 4.470 0.000 0.000 0.217 102 S C 1.465 176.134 174.600 0.114 0.000 0.975 102 S CA 1.090 59.318 58.200 0.047 0.000 0.912 102 S CB -0.295 62.912 63.200 0.012 0.000 0.776 102 S HN 0.740 nan 8.310 nan 0.000 0.526 103 H N -1.584 117.508 119.070 0.037 0.000 2.923 103 H HA 0.455 5.011 4.556 0.000 0.000 0.268 103 H C 0.747 176.146 175.328 0.117 0.000 1.148 103 H CA 0.075 56.176 56.048 0.089 0.000 1.146 103 H CB -0.015 29.800 29.762 0.089 0.000 1.607 103 H HN 0.387 nan 8.280 nan 0.000 0.566 104 C N -0.244 119.002 119.300 -0.090 0.000 3.580 104 C HA 0.286 4.746 4.460 0.000 0.000 0.337 104 C C 1.771 176.714 174.990 -0.079 0.000 1.412 104 C CA -0.250 58.690 59.018 -0.130 0.000 1.797 104 C CB -0.526 27.225 27.740 0.019 0.000 2.470 104 C HN 0.588 nan 8.230 nan 0.000 0.691 105 L N 0.250 121.462 121.223 -0.017 0.000 2.592 105 L HA 0.211 4.552 4.340 0.000 0.000 0.227 105 L C 1.628 178.527 176.870 0.048 0.000 1.127 105 L CA 0.551 55.418 54.840 0.044 0.000 0.884 105 L CB 0.003 42.112 42.059 0.083 0.000 1.065 105 L HN 0.201 nan 8.230 nan 0.000 0.457 106 L N -2.295 118.906 121.223 -0.035 0.000 2.286 106 L HA 0.056 4.396 4.340 0.000 0.000 0.203 106 L C 2.113 178.771 176.870 -0.353 0.000 1.068 106 L CA 1.009 55.794 54.840 -0.092 0.000 0.811 106 L CB -0.203 41.893 42.059 0.062 0.000 0.989 106 L HN -0.060 nan 8.230 nan 0.000 0.467 107 V N -0.041 119.704 119.914 -0.281 0.000 2.343 107 V HA -0.290 3.830 4.120 0.000 0.000 0.247 107 V C 2.392 178.291 176.094 -0.325 0.000 1.051 107 V CA 2.288 64.401 62.300 -0.313 0.000 1.036 107 V CB -0.712 30.968 31.823 -0.239 0.000 0.654 107 V HN 0.661 nan 8.190 nan 0.000 0.451 108 T N -1.792 112.623 114.554 -0.232 0.000 3.051 108 T HA -0.070 4.281 4.350 0.000 0.000 0.269 108 T C 1.517 176.036 174.700 -0.302 0.000 1.127 108 T CA 0.734 62.700 62.100 -0.223 0.000 1.107 108 T CB -0.092 68.706 68.868 -0.118 0.000 0.898 108 T HN 0.230 nan 8.240 nan 0.000 0.517 109 L N 0.228 121.272 121.223 -0.298 0.000 2.470 109 L HA 0.559 4.899 4.340 0.000 0.000 0.219 109 L C 2.573 179.108 176.870 -0.558 0.000 1.071 109 L CA 0.387 55.057 54.840 -0.283 0.000 0.850 109 L CB -1.064 40.892 42.059 -0.171 0.000 1.040 109 L HN 0.330 nan 8.230 nan 0.000 0.475 110 A N -1.152 121.137 122.820 -0.885 0.000 2.169 110 A HA 0.370 4.690 4.320 0.000 0.000 0.212 110 A C 2.095 179.476 177.584 -0.338 0.000 1.153 110 A CA 1.262 52.762 52.037 -0.896 0.000 0.756 110 A CB -0.156 18.328 19.000 -0.859 0.000 0.813 110 A HN 0.301 nan 8.150 nan 0.000 0.471 111 A N -2.085 120.512 122.820 -0.372 0.000 1.995 111 A HA 0.190 4.510 4.320 0.000 0.000 0.200 111 A C 1.724 179.085 177.584 -0.370 0.000 1.566 111 A CA 0.376 52.198 52.037 -0.359 0.000 0.895 111 A CB -0.422 18.294 19.000 -0.473 0.000 1.046 111 A HN 0.412 nan 8.150 nan 0.000 0.523 112 H N -1.172 117.699 119.070 -0.332 0.000 2.559 112 H HA 0.189 4.746 4.556 0.000 0.000 0.273 112 H C -0.585 174.656 175.328 -0.145 0.000 1.000 112 H CA 0.895 56.734 56.048 -0.348 0.000 1.195 112 H CB 0.415 29.611 29.762 -0.943 0.000 1.368 112 H HN 0.174 nan 8.280 nan 0.000 0.592 113 L N 0.860 122.069 121.223 -0.024 0.000 2.574 113 L HA 0.245 4.585 4.340 0.000 0.000 0.258 113 L C -1.850 175.060 176.870 0.065 0.000 1.520 113 L CA -1.429 53.437 54.840 0.044 0.000 0.775 113 L CB 1.877 43.988 42.059 0.086 0.000 1.028 113 L HN -0.112 nan 8.230 nan 0.000 0.516 114 P HA -0.134 nan 4.420 nan 0.000 0.205 114 P C 1.638 178.991 177.300 0.088 0.000 1.193 114 P CA 1.869 65.007 63.100 0.063 0.000 0.929 114 P CB 0.302 32.011 31.700 0.015 0.000 0.772 115 A N -0.655 122.196 122.820 0.051 0.000 2.054 115 A HA -0.300 4.021 4.320 0.000 0.000 0.223 115 A C 2.038 179.655 177.584 0.055 0.000 1.169 115 A CA 2.351 54.413 52.037 0.042 0.000 0.655 115 A CB -1.432 17.584 19.000 0.027 0.000 0.812 115 A HN 0.233 nan 8.150 nan 0.000 0.462 116 E N -1.798 118.452 120.200 0.083 0.000 2.102 116 E HA 0.114 4.465 4.350 0.000 0.000 0.190 116 E C 0.351 177.043 176.600 0.153 0.000 0.971 116 E CA 0.066 56.525 56.400 0.099 0.000 0.821 116 E CB -0.070 29.688 29.700 0.097 0.000 0.777 116 E HN 0.500 nan 8.360 nan 0.000 0.460 117 F N 3.017 122.974 119.950 0.012 0.000 2.650 117 F HA 0.052 4.579 4.527 0.001 0.000 0.338 117 F C 0.412 176.211 175.800 -0.001 0.000 1.311 117 F CA -0.216 57.790 58.000 0.010 0.000 1.106 117 F CB -0.675 38.312 39.000 -0.021 0.000 1.500 117 F HN -0.166 nan 8.300 nan 0.000 0.670 118 T N 2.489 116.928 114.554 -0.193 0.000 2.897 118 T HA 0.412 4.762 4.350 0.000 0.000 0.278 118 T C -1.801 172.725 174.700 -0.290 0.000 0.981 118 T CA -1.929 60.056 62.100 -0.192 0.000 0.973 118 T CB 1.583 70.405 68.868 -0.077 0.000 1.092 118 T HN 0.155 nan 8.240 nan 0.000 0.543 119 P HA 0.115 nan 4.420 nan 0.000 0.225 119 P C 1.025 178.290 177.300 -0.059 0.000 1.148 119 P CA 0.813 63.854 63.100 -0.098 0.000 0.779 119 P CB -0.188 31.485 31.700 -0.046 0.000 0.780 120 A N -1.091 121.689 122.820 -0.066 0.000 2.014 120 A HA 0.049 4.369 4.320 0.000 0.000 0.210 120 A C 2.101 179.667 177.584 -0.029 0.000 1.188 120 A CA 0.554 52.569 52.037 -0.037 0.000 0.731 120 A CB -1.033 17.951 19.000 -0.025 0.000 0.858 120 A HN -0.005 nan 8.150 nan 0.000 0.464 121 V N -0.303 119.577 119.914 -0.056 0.000 2.667 121 V HA -0.235 3.885 4.120 0.000 0.000 0.252 121 V C 2.261 178.370 176.094 0.025 0.000 1.065 121 V CA 2.000 64.298 62.300 -0.004 0.000 1.083 121 V CB -1.034 30.803 31.823 0.024 0.000 0.692 121 V HN 0.796 nan 8.190 nan 0.000 0.468 122 H N 0.432 119.315 119.070 -0.311 0.000 2.319 122 H HA -0.195 4.361 4.556 0.000 0.000 0.299 122 H C 2.217 177.539 175.328 -0.010 0.000 1.092 122 H CA 1.453 57.336 56.048 -0.276 0.000 1.302 122 H CB 0.187 29.694 29.762 -0.425 0.000 1.373 122 H HN 0.444 nan 8.280 nan 0.000 0.497 123 A N -0.322 122.490 122.820 -0.013 0.000 2.066 123 A HA -0.055 4.265 4.320 0.000 0.000 0.218 123 A C 2.331 179.930 177.584 0.024 0.000 1.157 123 A CA 1.259 53.270 52.037 -0.044 0.000 0.670 123 A CB -0.092 18.875 19.000 -0.056 0.000 0.804 123 A HN 0.432 nan 8.150 nan 0.000 0.453 124 S N -1.014 114.721 115.700 0.057 0.000 2.486 124 S HA 0.102 4.573 4.470 0.000 0.000 0.220 124 S C 1.486 176.167 174.600 0.135 0.000 1.011 124 S CA 0.504 58.748 58.200 0.073 0.000 0.921 124 S CB 0.008 63.236 63.200 0.048 0.000 0.785 124 S HN 0.391 nan 8.310 nan 0.000 0.517 125 L N 1.435 122.778 121.223 0.201 0.000 2.354 125 L HA 0.209 4.549 4.340 0.000 0.000 0.212 125 L C 1.666 178.712 176.870 0.294 0.000 1.091 125 L CA 1.137 56.156 54.840 0.298 0.000 0.828 125 L CB -0.140 42.170 42.059 0.418 0.000 0.973 125 L HN 0.045 nan 8.230 nan 0.000 0.461 126 D N -0.426 120.101 120.400 0.212 0.000 2.085 126 D HA -0.187 4.453 4.640 0.000 0.000 0.199 126 D C 2.157 178.508 176.300 0.085 0.000 0.981 126 D CA 1.149 55.231 54.000 0.135 0.000 0.834 126 D CB 0.161 40.995 40.800 0.058 0.000 0.992 126 D HN 0.039 nan 8.370 nan 0.000 0.457 127 K N -0.910 119.535 120.400 0.075 0.000 2.173 127 K HA -0.195 4.126 4.320 0.000 0.000 0.207 127 K C 1.999 178.649 176.600 0.083 0.000 1.046 127 K CA 1.115 57.433 56.287 0.053 0.000 0.929 127 K CB -0.298 32.229 32.500 0.045 0.000 0.720 127 K HN 0.181 nan 8.250 nan 0.000 0.453 128 F N 0.518 120.448 119.950 -0.033 0.000 2.163 128 F HA -0.101 4.426 4.527 0.001 0.000 0.297 128 F C 1.532 177.277 175.800 -0.091 0.000 1.094 128 F CA 1.019 58.981 58.000 -0.063 0.000 1.290 128 F CB -0.198 38.765 39.000 -0.062 0.000 1.017 128 F HN -0.102 nan 8.300 nan 0.000 0.483 129 L N 0.448 121.554 121.223 -0.195 0.000 2.291 129 L HA 0.102 4.442 4.340 0.000 0.000 0.214 129 L C 2.406 179.130 176.870 -0.242 0.000 1.120 129 L CA 1.338 55.987 54.840 -0.319 0.000 0.799 129 L CB -1.019 40.988 42.059 -0.086 0.000 0.925 129 L HN 0.253 nan 8.230 nan 0.000 0.446 130 A N -2.592 120.141 122.820 -0.145 0.000 2.235 130 A HA 0.017 4.337 4.320 0.000 0.000 0.208 130 A C 2.347 179.824 177.584 -0.177 0.000 1.172 130 A CA 1.263 53.221 52.037 -0.132 0.000 0.786 130 A CB -0.190 18.768 19.000 -0.071 0.000 0.804 130 A HN 0.332 nan 8.150 nan 0.000 0.479 131 S N -1.722 113.840 115.700 -0.230 0.000 2.741 131 S HA 0.028 4.498 4.470 0.000 0.000 0.245 131 S C 1.636 176.038 174.600 -0.331 0.000 1.083 131 S CA 0.903 58.963 58.200 -0.233 0.000 0.873 131 S CB -0.093 63.014 63.200 -0.154 0.000 0.814 131 S HN 0.200 nan 8.310 nan 0.000 0.476 132 V N 2.126 121.767 119.914 -0.455 0.000 2.490 132 V HA -0.034 4.087 4.120 0.000 0.000 0.250 132 V C 1.811 177.598 176.094 -0.511 0.000 1.061 132 V CA 1.900 63.904 62.300 -0.494 0.000 1.064 132 V CB -0.718 30.693 31.823 -0.686 0.000 0.670 132 V HN 0.430 nan 8.190 nan 0.000 0.461 133 S N -0.327 115.046 115.700 -0.544 0.000 2.803 133 S HA 0.063 4.533 4.470 0.000 0.000 0.228 133 S C 1.308 175.392 174.600 -0.861 0.000 0.953 133 S CA 0.794 58.495 58.200 -0.832 0.000 0.983 133 S CB -0.131 62.752 63.200 -0.528 0.000 0.784 133 S HN 0.783 nan 8.310 nan 0.000 0.498 134 T N -1.413 112.784 114.554 -0.595 0.000 3.029 134 T HA 0.127 4.477 4.350 0.000 0.000 0.256 134 T C 1.519 176.005 174.700 -0.357 0.000 0.914 134 T CA -0.099 61.738 62.100 -0.438 0.000 0.880 134 T CB 0.110 68.811 68.868 -0.279 0.000 1.246 134 T HN 0.169 nan 8.240 nan 0.000 0.523 135 V N 2.174 121.888 119.914 -0.333 0.000 2.871 135 V HA 0.084 4.204 4.120 0.000 0.000 0.256 135 V C 2.184 178.156 176.094 -0.204 0.000 1.082 135 V CA 1.272 63.440 62.300 -0.221 0.000 1.105 135 V CB -0.528 31.185 31.823 -0.184 0.000 0.713 135 V HN 0.447 nan 8.190 nan 0.000 0.473 136 L N 0.279 121.313 121.223 -0.314 0.000 2.127 136 L HA -0.022 4.318 4.340 0.000 0.000 0.203 136 L C 2.394 179.105 176.870 -0.266 0.000 1.080 136 L CA 1.798 56.505 54.840 -0.221 0.000 0.768 136 L CB -1.080 40.809 42.059 -0.283 0.000 0.924 136 L HN 0.496 nan 8.230 nan 0.000 0.444 137 T N -3.421 110.806 114.554 -0.544 0.000 3.272 137 T HA 0.025 4.375 4.350 0.000 0.000 0.250 137 T C 1.585 176.072 174.700 -0.355 0.000 1.082 137 T CA 0.433 62.004 62.100 -0.883 0.000 0.968 137 T CB -0.272 67.881 68.868 -1.191 0.000 1.015 137 T HN 0.294 nan 8.240 nan 0.000 0.563 138 S N 1.144 116.733 115.700 -0.185 0.000 2.500 138 S HA 0.023 4.493 4.470 0.000 0.000 0.239 138 S C 0.667 175.279 174.600 0.019 0.000 0.989 138 S CA 0.298 58.452 58.200 -0.076 0.000 0.951 138 S CB -0.376 62.789 63.200 -0.059 0.000 0.759 138 S HN 0.557 nan 8.310 nan 0.000 0.523 139 K N 0.243 120.697 120.400 0.091 0.000 2.877 139 K HA 0.399 4.719 4.320 0.000 0.000 0.176 139 K C -0.860 175.922 176.600 0.305 0.000 1.075 139 K CA -0.104 56.287 56.287 0.175 0.000 0.939 139 K CB 0.469 33.095 32.500 0.210 0.000 1.237 139 K HN 0.326 nan 8.250 nan 0.000 0.607 140 Y N 0.630 120.917 120.300 -0.020 0.000 2.471 140 Y HA 0.213 4.764 4.550 0.001 0.000 0.249 140 Y C 0.163 176.043 175.900 -0.034 0.000 1.116 140 Y CA -0.650 57.427 58.100 -0.039 0.000 1.240 140 Y CB 0.851 39.302 38.460 -0.015 0.000 1.251 140 Y HN 0.218 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.568 120.500 0.113 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.134 56.100 0.056 0.000 0.921 141 R CB 0.000 30.330 30.300 0.050 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535