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 1sda_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEXSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N -1.933 112.638 114.554 0.030 0.000 2.990 2 T HA 0.358 4.707 4.350 -0.001 0.000 0.249 2 T C 0.485 175.224 174.700 0.065 0.000 1.039 2 T CA 0.588 62.714 62.100 0.043 0.000 1.036 2 T CB 0.003 68.893 68.868 0.037 0.000 0.994 2 T HN 0.508 nan 8.240 nan 0.000 0.489 3 K N 1.035 121.476 120.400 0.068 0.000 2.427 3 K HA 0.801 5.120 4.320 -0.001 0.000 0.252 3 K C -1.222 175.440 176.600 0.103 0.000 0.931 3 K CA -0.572 55.778 56.287 0.105 0.000 0.793 3 K CB 2.587 35.144 32.500 0.095 0.000 1.211 3 K HN 0.316 nan 8.250 nan 0.000 0.426 4 A N 1.589 124.509 122.820 0.166 0.000 2.530 4 A HA 0.861 5.180 4.320 -0.001 0.000 0.288 4 A C -1.507 176.245 177.584 0.280 0.000 1.172 4 A CA -0.716 51.396 52.037 0.125 0.000 0.733 4 A CB 2.013 20.980 19.000 -0.054 0.000 1.320 4 A HN 0.406 nan 8.150 nan 0.000 0.419 5 V N -1.367 118.660 119.914 0.189 0.000 3.178 5 V HA 0.667 4.786 4.120 -0.001 0.000 0.302 5 V C -1.620 174.549 176.094 0.124 0.000 1.262 5 V CA -0.261 62.134 62.300 0.158 0.000 1.030 5 V CB 1.794 33.616 31.823 -0.002 0.000 1.074 5 V HN 1.734 nan 8.190 nan 0.000 0.438 6 C N 4.647 124.011 119.300 0.107 0.000 2.701 6 C HA 0.795 5.255 4.460 -0.001 0.000 0.336 6 C C -1.044 173.952 174.990 0.010 0.000 1.123 6 C CA -0.279 58.796 59.018 0.094 0.000 1.326 6 C CB 0.930 28.819 27.740 0.250 0.000 1.833 6 C HN 0.846 nan 8.230 nan 0.000 0.473 7 V N 7.216 127.130 119.914 0.000 0.000 2.347 7 V HA 0.413 4.533 4.120 -0.001 0.000 0.280 7 V C -0.126 175.970 176.094 0.003 0.000 1.021 7 V CA -0.276 62.020 62.300 -0.008 0.000 0.847 7 V CB 1.389 33.205 31.823 -0.011 0.000 0.990 7 V HN 0.734 nan 8.190 nan 0.000 0.444 8 L N 6.561 127.789 121.223 0.008 0.000 2.260 8 L HA 0.553 4.892 4.340 -0.001 0.000 0.289 8 L C 0.171 177.036 176.870 -0.008 0.000 1.057 8 L CA -0.162 54.681 54.840 0.005 0.000 0.811 8 L CB 0.396 42.469 42.059 0.024 0.000 1.184 8 L HN 0.550 nan 8.230 nan 0.000 0.429 9 K N 2.431 122.822 120.400 -0.015 0.000 2.385 9 K HA 0.870 5.189 4.320 -0.001 0.000 0.248 9 K C -0.191 176.395 176.600 -0.023 0.000 0.955 9 K CA -0.836 55.440 56.287 -0.017 0.000 0.816 9 K CB 2.772 35.264 32.500 -0.013 0.000 1.250 9 K HN 0.667 nan 8.250 nan 0.000 0.434 10 G N 0.234 109.021 108.800 -0.022 0.000 2.870 10 G HA2 0.299 4.258 3.960 -0.001 0.000 0.299 10 G HA3 0.299 4.258 3.960 -0.001 0.000 0.299 10 G C -1.498 173.393 174.900 -0.015 0.000 1.324 10 G CA -0.779 44.307 45.100 -0.022 0.000 0.808 10 G HN 0.654 nan 8.290 nan 0.000 0.535 11 D N -0.478 119.915 120.400 -0.012 0.000 2.943 11 D HA 0.524 5.163 4.640 -0.001 0.000 0.249 11 D C 0.627 176.923 176.300 -0.006 0.000 1.231 11 D CA -0.050 53.945 54.000 -0.007 0.000 0.979 11 D CB 0.893 41.691 40.800 -0.004 0.000 1.053 11 D HN 0.676 nan 8.370 nan 0.000 0.504 12 G N 0.879 109.674 108.800 -0.010 0.000 2.846 12 G HA2 0.448 4.407 3.960 -0.001 0.000 0.299 12 G HA3 0.448 4.407 3.960 -0.001 0.000 0.299 12 G C -2.054 172.838 174.900 -0.013 0.000 1.242 12 G CA -0.927 44.167 45.100 -0.009 0.000 0.800 12 G HN 0.071 nan 8.290 nan 0.000 0.538 13 P HA 0.247 nan 4.420 nan 0.000 0.261 13 P C -0.183 177.099 177.300 -0.029 0.000 1.268 13 P CA 0.102 63.191 63.100 -0.019 0.000 0.833 13 P CB 0.764 32.454 31.700 -0.016 0.000 1.231 14 V N 1.959 121.851 119.914 -0.037 0.000 2.368 14 V HA 0.219 4.338 4.120 -0.001 0.000 0.266 14 V C 0.358 176.427 176.094 -0.042 0.000 1.045 14 V CA 0.060 62.327 62.300 -0.055 0.000 0.899 14 V CB 0.969 32.747 31.823 -0.076 0.000 1.006 14 V HN 0.127 nan 8.190 nan 0.000 0.470 15 Q N 2.288 122.065 119.800 -0.038 0.000 2.458 15 Q HA 0.847 5.186 4.340 -0.001 0.000 0.282 15 Q C -0.125 175.860 176.000 -0.024 0.000 1.106 15 Q CA -0.515 55.273 55.803 -0.025 0.000 0.814 15 Q CB 3.073 31.800 28.738 -0.019 0.000 1.425 15 Q HN 0.896 nan 8.270 nan 0.000 0.437 16 G N -0.212 108.581 108.800 -0.012 0.000 2.466 16 G HA2 0.456 4.415 3.960 -0.001 0.000 0.291 16 G HA3 0.456 4.415 3.960 -0.001 0.000 0.291 16 G C -1.621 173.278 174.900 -0.001 0.000 1.460 16 G CA -0.404 44.691 45.100 -0.008 0.000 0.791 16 G HN 0.352 nan 8.290 nan 0.000 0.505 17 T N 1.233 115.785 114.554 -0.002 0.000 2.937 17 T HA 0.552 4.901 4.350 -0.001 0.000 0.297 17 T C -0.578 174.078 174.700 -0.073 0.000 0.991 17 T CA -0.420 61.655 62.100 -0.043 0.000 0.990 17 T CB 1.138 69.998 68.868 -0.015 0.000 0.991 17 T HN 0.451 nan 8.240 nan 0.000 0.440 18 I N 3.440 123.922 120.570 -0.148 0.000 2.404 18 I HA 0.435 4.604 4.170 -0.001 0.000 0.293 18 I C -0.216 175.659 176.117 -0.403 0.000 0.992 18 I CA -0.722 60.472 61.300 -0.175 0.000 1.149 18 I CB 1.447 39.426 38.000 -0.035 0.000 1.315 18 I HN 0.692 nan 8.210 nan 0.000 0.446 19 H N 5.513 124.399 119.070 -0.306 0.000 2.524 19 H HA 0.655 5.209 4.556 -0.003 0.000 0.353 19 H C -1.198 173.869 175.328 -0.435 0.000 1.136 19 H CA -0.249 55.681 56.048 -0.197 0.000 1.193 19 H CB 1.833 31.551 29.762 -0.073 0.000 1.558 19 H HN 0.280 nan 8.280 nan 0.000 0.515 20 F N 0.553 120.587 119.950 0.139 0.000 2.540 20 F HA 0.384 4.911 4.527 0.001 0.000 0.317 20 F C -0.114 175.732 175.800 0.078 0.000 1.104 20 F CA -0.704 57.349 58.000 0.089 0.000 0.913 20 F CB 2.107 41.137 39.000 0.050 0.000 1.170 20 F HN 0.463 nan 8.300 nan 0.000 0.450 21 E N 1.581 121.910 120.200 0.215 0.000 2.291 21 E HA 0.701 5.050 4.350 -0.001 0.000 0.276 21 E C -1.517 175.151 176.600 0.113 0.000 0.896 21 E CA -0.902 55.581 56.400 0.138 0.000 0.774 21 E CB 1.824 31.577 29.700 0.089 0.000 1.227 21 E HN 0.760 nan 8.360 nan 0.000 0.413 22 A N 4.050 126.925 122.820 0.092 0.000 2.354 22 A HA 0.410 4.729 4.320 -0.001 0.000 0.281 22 A C -0.482 177.135 177.584 0.054 0.000 1.174 22 A CA -0.165 51.915 52.037 0.072 0.000 0.828 22 A CB 0.311 19.346 19.000 0.057 0.000 1.099 22 A HN 0.360 nan 8.150 nan 0.000 0.516 23 K N 2.331 122.761 120.400 0.050 0.000 2.507 23 K HA 0.554 4.873 4.320 -0.001 0.000 0.253 23 K C 1.016 177.636 176.600 0.033 0.000 0.969 23 K CA 0.771 57.080 56.287 0.037 0.000 0.908 23 K CB 1.051 33.571 32.500 0.034 0.000 1.127 23 K HN 1.283 nan 8.250 nan 0.000 0.437 24 G N 3.198 112.014 108.800 0.028 0.000 2.698 24 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.337 24 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.337 24 G C 0.236 175.153 174.900 0.028 0.000 1.196 24 G CA 0.808 45.923 45.100 0.025 0.000 0.965 24 G HN 0.599 nan 8.290 nan 0.000 0.550 25 D N 1.146 121.564 120.400 0.029 0.000 2.623 25 D HA 0.435 5.074 4.640 -0.001 0.000 0.252 25 D C 0.809 177.132 176.300 0.038 0.000 1.294 25 D CA 0.846 54.865 54.000 0.031 0.000 0.824 25 D CB 0.492 41.306 40.800 0.025 0.000 1.070 25 D HN 0.742 nan 8.370 nan 0.000 0.487 26 T N -2.848 111.732 114.554 0.043 0.000 2.942 26 T HA 0.670 5.019 4.350 -0.001 0.000 0.289 26 T C -0.171 174.570 174.700 0.069 0.000 1.044 26 T CA -0.775 61.356 62.100 0.052 0.000 1.023 26 T CB 2.090 70.985 68.868 0.044 0.000 1.123 26 T HN -0.243 nan 8.240 nan 0.000 0.512 27 V N 2.314 122.281 119.914 0.090 0.000 2.334 27 V HA 0.352 4.471 4.120 -0.001 0.000 0.281 27 V C 0.072 176.231 176.094 0.109 0.000 1.016 27 V CA -0.942 61.433 62.300 0.124 0.000 0.832 27 V CB 1.345 33.279 31.823 0.185 0.000 0.999 27 V HN 0.875 nan 8.190 nan 0.000 0.439 28 V N 6.282 126.248 119.914 0.086 0.000 2.397 28 V HA 0.135 4.254 4.120 -0.001 0.000 0.262 28 V C 0.303 176.413 176.094 0.026 0.000 1.047 28 V CA -0.093 62.238 62.300 0.051 0.000 1.003 28 V CB 0.910 32.754 31.823 0.035 0.000 1.037 28 V HN 0.614 nan 8.190 nan 0.000 0.480 29 V N 5.107 125.018 119.914 -0.006 0.000 2.407 29 V HA 0.522 4.641 4.120 -0.001 0.000 0.278 29 V C 0.422 176.455 176.094 -0.101 0.000 1.037 29 V CA 0.064 62.280 62.300 -0.139 0.000 0.900 29 V CB 1.553 33.334 31.823 -0.070 0.000 0.983 29 V HN 0.945 nan 8.190 nan 0.000 0.459 30 T N 2.914 117.390 114.554 -0.130 0.000 2.900 30 T HA 0.869 5.218 4.350 -0.001 0.000 0.303 30 T C 0.055 174.742 174.700 -0.021 0.000 1.142 30 T CA 0.166 62.231 62.100 -0.059 0.000 1.007 30 T CB 1.994 70.837 68.868 -0.042 0.000 1.156 30 T HN 1.268 nan 8.240 nan 0.000 0.490 31 G N 1.191 109.985 108.800 -0.011 0.000 2.352 31 G HA2 0.475 4.434 3.960 -0.001 0.000 0.283 31 G HA3 0.475 4.434 3.960 -0.001 0.000 0.283 31 G C -1.348 173.538 174.900 -0.023 0.000 1.308 31 G CA -0.072 45.051 45.100 0.039 0.000 0.892 31 G HN 1.339 nan 8.290 nan 0.000 0.504 32 S N -1.391 114.298 115.700 -0.018 0.000 2.579 32 S HA 0.849 5.318 4.470 -0.001 0.000 0.272 32 S C -1.041 173.525 174.600 -0.056 0.000 1.141 32 S CA -0.834 57.334 58.200 -0.053 0.000 0.843 32 S CB 2.021 65.200 63.200 -0.035 0.000 1.122 32 S HN 1.140 nan 8.310 nan 0.000 0.468 33 I N 1.460 121.980 120.570 -0.083 0.000 2.647 33 I HA 0.623 4.792 4.170 -0.001 0.000 0.295 33 I C -0.554 175.515 176.117 -0.081 0.000 1.078 33 I CA -0.702 60.549 61.300 -0.082 0.000 1.048 33 I CB 2.748 40.675 38.000 -0.121 0.000 1.239 33 I HN 0.955 nan 8.210 nan 0.000 0.421 34 T N -0.236 114.278 114.554 -0.067 0.000 2.906 34 T HA 0.707 5.056 4.350 -0.001 0.000 0.295 34 T C 0.470 175.132 174.700 -0.064 0.000 1.061 34 T CA -0.084 61.982 62.100 -0.058 0.000 1.000 34 T CB 1.920 70.766 68.868 -0.037 0.000 1.103 34 T HN 1.187 nan 8.240 nan 0.000 0.486 35 G N 0.444 109.210 108.800 -0.057 0.000 2.176 35 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.232 35 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.232 35 G C -0.259 174.598 174.900 -0.071 0.000 0.986 35 G CA -0.280 44.790 45.100 -0.051 0.000 0.643 35 G HN 0.780 nan 8.290 nan 0.000 0.522 36 L N 2.289 123.445 121.223 -0.112 0.000 2.436 36 L HA 0.577 4.916 4.340 -0.001 0.000 0.265 36 L C 1.607 178.470 176.870 -0.012 0.000 1.168 36 L CA 0.219 54.947 54.840 -0.188 0.000 0.815 36 L CB 0.808 42.643 42.059 -0.373 0.000 1.109 36 L HN 0.422 nan 8.230 nan 0.000 0.462 37 T N -0.530 114.091 114.554 0.111 0.000 2.918 37 T HA 0.171 4.520 4.350 -0.001 0.000 0.302 37 T C 0.255 175.093 174.700 0.229 0.000 1.045 37 T CA -0.835 61.363 62.100 0.162 0.000 1.114 37 T CB 0.538 69.507 68.868 0.169 0.000 0.965 37 T HN 0.540 nan 8.240 nan 0.000 0.540 38 E N 0.974 121.241 120.200 0.113 0.000 2.452 38 E HA 0.364 4.713 4.350 -0.001 0.000 0.261 38 E C 0.899 177.539 176.600 0.066 0.000 0.987 38 E CA 1.264 57.713 56.400 0.082 0.000 0.926 38 E CB -0.209 29.515 29.700 0.039 0.000 0.934 38 E HN 1.086 nan 8.360 nan 0.000 0.452 39 G N 4.141 112.975 108.800 0.057 0.000 2.428 39 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.202 39 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.202 39 G C -1.188 173.693 174.900 -0.032 0.000 1.247 39 G CA -0.362 44.734 45.100 -0.007 0.000 1.020 39 G HN 0.597 nan 8.290 nan 0.000 0.529 40 D N 1.339 121.663 120.400 -0.127 0.000 2.302 40 D HA 0.628 5.267 4.640 -0.001 0.000 0.248 40 D C 0.169 176.234 176.300 -0.391 0.000 1.094 40 D CA 0.321 54.249 54.000 -0.120 0.000 0.897 40 D CB 0.547 41.312 40.800 -0.057 0.000 1.200 40 D HN 0.464 nan 8.370 nan 0.000 0.429 41 H N -0.205 118.883 119.070 0.031 0.000 2.771 41 H HA 0.421 4.974 4.556 -0.004 0.000 0.361 41 H C 0.394 175.777 175.328 0.092 0.000 1.108 41 H CA -0.921 55.168 56.048 0.068 0.000 1.201 41 H CB 1.823 31.617 29.762 0.053 0.000 1.681 41 H HN 0.428 nan 8.280 nan 0.000 0.534 42 G N 1.176 110.101 108.800 0.208 0.000 2.491 42 G HA2 0.192 4.151 3.960 -0.001 0.000 0.238 42 G HA3 0.192 4.151 3.960 -0.001 0.000 0.238 42 G C -1.004 173.908 174.900 0.020 0.000 1.277 42 G CA 0.073 45.217 45.100 0.073 0.000 0.851 42 G HN 0.378 nan 8.290 nan 0.000 0.573 43 F N 2.324 122.029 119.950 -0.408 0.000 2.646 43 F HA 0.420 4.950 4.527 0.005 0.000 0.364 43 F C -0.246 175.480 175.800 -0.123 0.000 1.137 43 F CA -1.070 56.813 58.000 -0.195 0.000 1.085 43 F CB 0.834 39.815 39.000 -0.031 0.000 1.331 43 F HN 0.574 nan 8.300 nan 0.000 0.472 44 H N 2.726 121.776 119.070 -0.033 0.000 2.637 44 H HA 0.600 5.155 4.556 -0.001 0.000 0.363 44 H C -0.945 174.349 175.328 -0.057 0.000 1.131 44 H CA -1.449 54.549 56.048 -0.084 0.000 1.183 44 H CB 2.335 32.018 29.762 -0.132 0.000 1.637 44 H HN 0.135 nan 8.280 nan 0.000 0.531 45 V N 4.108 124.053 119.914 0.053 0.000 2.389 45 V HA 0.040 4.159 4.120 -0.001 0.000 0.264 45 V C 0.379 176.561 176.094 0.147 0.000 1.049 45 V CA -0.171 62.173 62.300 0.074 0.000 0.932 45 V CB -0.376 31.480 31.823 0.056 0.000 1.011 45 V HN 0.760 nan 8.190 nan 0.000 0.475 46 H N 2.930 122.027 119.070 0.045 0.000 2.509 46 H HA 0.192 4.747 4.556 -0.002 0.000 0.359 46 H C 0.720 175.998 175.328 -0.084 0.000 1.253 46 H CA -0.400 55.687 56.048 0.066 0.000 1.373 46 H CB 1.858 31.681 29.762 0.101 0.000 1.555 46 H HN 0.587 nan 8.280 nan 0.000 0.586 47 Q N 0.851 120.576 119.800 -0.125 0.000 2.096 47 Q HA -0.028 4.311 4.340 -0.001 0.000 0.197 47 Q C -0.497 175.107 176.000 -0.661 0.000 0.964 47 Q CA 1.141 56.653 55.803 -0.486 0.000 0.838 47 Q CB 0.375 28.602 28.738 -0.853 0.000 0.906 47 Q HN 0.301 nan 8.270 nan 0.000 0.444 48 F N -1.178 118.781 119.950 0.015 0.000 2.492 48 F HA 0.456 4.983 4.527 -0.001 0.000 0.327 48 F C 0.770 176.551 175.800 -0.033 0.000 1.079 48 F CA -1.154 56.832 58.000 -0.023 0.000 0.967 48 F CB 1.472 40.471 39.000 -0.001 0.000 1.169 48 F HN -0.125 nan 8.300 nan 0.000 0.472 49 G N 1.155 110.033 108.800 0.131 0.000 3.636 49 G HA2 0.179 4.138 3.960 -0.001 0.000 0.260 49 G HA3 0.179 4.138 3.960 -0.001 0.000 0.260 49 G C -0.951 173.984 174.900 0.059 0.000 1.014 49 G CA -0.110 45.018 45.100 0.047 0.000 1.797 49 G HN 0.478 nan 8.290 nan 0.000 0.637 50 D N 0.513 120.967 120.400 0.090 0.000 2.471 50 D HA 0.133 4.772 4.640 -0.001 0.000 0.245 50 D C 0.069 176.391 176.300 0.037 0.000 1.116 50 D CA -0.559 53.476 54.000 0.058 0.000 0.853 50 D CB 0.888 41.730 40.800 0.071 0.000 1.123 50 D HN 0.216 nan 8.370 nan 0.000 0.540 51 N N 2.353 121.062 118.700 0.014 0.000 2.204 51 N HA -0.057 4.682 4.740 -0.001 0.000 0.219 51 N C 1.086 176.597 175.510 0.001 0.000 1.151 51 N CA 0.131 53.184 53.050 0.005 0.000 0.867 51 N CB 0.624 39.110 38.487 -0.002 0.000 1.043 51 N HN 0.432 nan 8.380 nan 0.000 0.516 52 T N -2.161 112.393 114.554 -0.000 0.000 2.915 52 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 52 T C 1.119 175.818 174.700 -0.002 0.000 1.071 52 T CA 0.992 63.089 62.100 -0.005 0.000 1.132 52 T CB 0.062 68.923 68.868 -0.012 0.000 0.878 52 T HN 0.127 nan 8.240 nan 0.000 0.479 53 Q N 0.774 120.576 119.800 0.004 0.000 2.470 53 Q HA 0.441 4.780 4.340 -0.001 0.000 0.389 53 Q C 0.932 176.936 176.000 0.007 0.000 0.888 53 Q CA 0.029 55.836 55.803 0.006 0.000 1.106 53 Q CB -0.075 28.669 28.738 0.010 0.000 1.368 53 Q HN 0.648 nan 8.270 nan 0.000 0.403 54 G N 0.384 109.185 108.800 0.002 0.000 2.622 54 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.307 54 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.307 54 G C 0.688 175.583 174.900 -0.007 0.000 1.226 54 G CA 0.373 45.470 45.100 -0.005 0.000 0.997 54 G HN 0.549 nan 8.290 nan 0.000 0.551 55 c N 0.725 119.313 118.600 -0.019 0.000 2.594 55 c HA 0.300 4.870 4.570 -0.001 0.000 0.265 55 c C 2.996 177.077 174.090 -0.014 0.000 1.351 55 c CA 1.391 57.695 56.329 -0.041 0.000 1.744 55 c CB -1.200 41.257 42.510 -0.088 0.000 1.890 55 c HN 0.792 nan 8.230 nan 0.000 0.551 56 T N 1.748 116.311 114.554 0.015 0.000 2.821 56 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 56 T C 1.821 176.567 174.700 0.077 0.000 1.046 56 T CA 1.999 64.126 62.100 0.044 0.000 1.139 56 T CB -0.293 68.597 68.868 0.037 0.000 0.871 56 T HN 0.717 nan 8.240 nan 0.000 0.454 57 S N 1.238 116.980 115.700 0.070 0.000 2.650 57 S HA 0.403 4.872 4.470 -0.001 0.000 0.219 57 S C 2.002 176.714 174.600 0.186 0.000 0.960 57 S CA 0.248 58.508 58.200 0.099 0.000 0.925 57 S CB -0.219 63.009 63.200 0.047 0.000 0.775 57 S HN 0.472 nan 8.310 nan 0.000 0.525 58 A N 1.446 124.365 122.820 0.166 0.000 2.168 58 A HA 0.504 4.823 4.320 -0.001 0.000 0.215 58 A C 1.569 179.328 177.584 0.292 0.000 1.152 58 A CA 0.598 52.759 52.037 0.206 0.000 0.716 58 A CB -1.176 17.875 19.000 0.086 0.000 0.794 58 A HN 1.310 nan 8.150 nan 0.000 0.465 59 G N -0.816 108.181 108.800 0.328 0.000 2.642 59 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.231 59 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.231 59 G C -2.327 172.719 174.900 0.243 0.000 1.338 59 G CA -0.220 45.060 45.100 0.301 0.000 0.883 59 G HN 0.475 nan 8.290 nan 0.000 0.570 60 P HA 0.259 nan 4.420 nan 0.000 0.307 60 P C -0.128 176.990 177.300 -0.304 0.000 1.306 60 P CA -0.339 62.672 63.100 -0.149 0.000 0.742 60 P CB 0.305 31.884 31.700 -0.201 0.000 1.349 61 H N -1.496 117.241 119.070 -0.554 0.000 2.764 61 H HA 0.107 4.662 4.556 -0.001 0.000 0.341 61 H C -0.033 175.102 175.328 -0.322 0.000 1.072 61 H CA -0.744 54.984 56.048 -0.533 0.000 1.444 61 H CB -0.025 29.406 29.762 -0.551 0.000 1.458 61 H HN 0.233 nan 8.280 nan 0.000 0.572 62 F N 3.746 123.587 119.950 -0.182 0.000 2.519 62 F HA -0.065 4.460 4.527 -0.002 0.000 0.381 62 F C 0.249 175.978 175.800 -0.118 0.000 1.076 62 F CA -0.284 57.615 58.000 -0.167 0.000 1.095 62 F CB -0.447 38.480 39.000 -0.122 0.000 1.046 62 F HN 0.500 nan 8.300 nan 0.000 0.559 63 N N 7.969 126.409 118.700 -0.433 0.000 2.711 63 N HA 0.319 5.058 4.740 -0.001 0.000 0.263 63 N C -2.182 173.123 175.510 -0.343 0.000 1.667 63 N CA -1.583 51.253 53.050 -0.357 0.000 0.785 63 N CB 0.646 38.974 38.487 -0.266 0.000 1.231 63 N HN 0.223 nan 8.380 nan 0.000 0.503 64 P HA 0.005 nan 4.420 nan 0.000 0.233 64 P C 0.739 177.944 177.300 -0.157 0.000 1.167 64 P CA 0.581 63.509 63.100 -0.287 0.000 0.770 64 P CB 0.586 32.095 31.700 -0.318 0.000 0.837 65 L N -1.344 119.786 121.223 -0.154 0.000 2.607 65 L HA 0.194 4.533 4.340 -0.001 0.000 0.228 65 L C 0.785 177.623 176.870 -0.053 0.000 1.123 65 L CA 0.080 54.868 54.840 -0.086 0.000 0.890 65 L CB -0.429 41.581 42.059 -0.082 0.000 1.103 65 L HN -0.217 nan 8.230 nan 0.000 0.468 66 S N 0.285 115.956 115.700 -0.049 0.000 3.682 66 S HA -0.129 4.340 4.470 -0.001 0.000 0.354 66 S C 0.615 175.221 174.600 0.009 0.000 1.034 66 S CA 0.605 58.795 58.200 -0.015 0.000 1.084 66 S CB -0.923 62.267 63.200 -0.017 0.000 0.903 66 S HN 0.282 nan 8.310 nan 0.000 0.470 67 K N 1.088 121.504 120.400 0.027 0.000 2.318 67 K HA 0.403 4.722 4.320 -0.001 0.000 0.243 67 K C 0.932 177.554 176.600 0.036 0.000 1.047 67 K CA -0.314 55.978 56.287 0.008 0.000 0.937 67 K CB 0.382 32.860 32.500 -0.037 0.000 1.225 67 K HN 0.278 nan 8.250 nan 0.000 0.506 68 K N 0.330 120.699 120.400 -0.052 0.000 2.127 68 K HA 0.102 4.421 4.320 -0.001 0.000 0.240 68 K C -0.039 176.339 176.600 -0.369 0.000 1.024 68 K CA -0.456 55.786 56.287 -0.075 0.000 0.918 68 K CB 0.349 32.812 32.500 -0.061 0.000 1.108 68 K HN 0.460 nan 8.250 nan 0.000 0.485 69 H N -1.080 117.713 119.070 -0.461 0.000 2.615 69 H HA 0.394 4.949 4.556 -0.003 0.000 0.363 69 H C -0.110 175.007 175.328 -0.352 0.000 1.148 69 H CA 0.880 56.500 56.048 -0.714 0.000 1.401 69 H CB 0.833 30.437 29.762 -0.265 0.000 1.461 69 H HN 0.631 nan 8.280 nan 0.000 0.588 70 G N 1.141 109.259 108.800 -1.138 0.000 2.488 70 G HA2 0.457 4.416 3.960 -0.001 0.000 0.301 70 G HA3 0.457 4.416 3.960 -0.001 0.000 0.301 70 G C -0.726 173.881 174.900 -0.488 0.000 1.339 70 G CA -0.462 44.299 45.100 -0.565 0.000 0.803 70 G HN 0.885 nan 8.290 nan 0.000 0.482 71 G N -0.836 107.838 108.800 -0.211 0.000 2.477 71 G HA2 0.572 4.531 3.960 -0.001 0.000 0.304 71 G HA3 0.572 4.531 3.960 -0.001 0.000 0.304 71 G C -1.131 173.725 174.900 -0.073 0.000 1.175 71 G CA -1.065 43.978 45.100 -0.095 0.000 0.907 71 G HN 0.346 nan 8.290 nan 0.000 0.509 72 P HA -0.184 nan 4.420 nan 0.000 0.218 72 P C 1.397 178.691 177.300 -0.010 0.000 1.150 72 P CA 1.673 64.775 63.100 0.004 0.000 0.841 72 P CB 0.186 31.910 31.700 0.039 0.000 0.784 73 K N -2.071 118.320 120.400 -0.015 0.000 2.334 73 K HA 0.094 4.413 4.320 -0.001 0.000 0.195 73 K C 0.310 176.892 176.600 -0.030 0.000 1.045 73 K CA 0.091 56.369 56.287 -0.015 0.000 1.004 73 K CB -0.341 32.155 32.500 -0.008 0.000 0.837 73 K HN 0.109 nan 8.250 nan 0.000 0.510 74 D N 2.514 122.885 120.400 -0.048 0.000 2.423 74 D HA -0.032 4.608 4.640 -0.001 0.000 0.238 74 D C 0.815 177.078 176.300 -0.061 0.000 1.142 74 D CA 0.266 54.230 54.000 -0.059 0.000 0.884 74 D CB 1.243 41.992 40.800 -0.086 0.000 1.199 74 D HN 0.155 nan 8.370 nan 0.000 0.438 75 E N 0.582 120.751 120.200 -0.052 0.000 2.106 75 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 75 E C -0.111 176.449 176.600 -0.066 0.000 0.984 75 E CA 0.660 57.030 56.400 -0.050 0.000 0.806 75 E CB 0.349 30.026 29.700 -0.037 0.000 0.750 75 E HN 0.294 nan 8.360 nan 0.000 0.458 76 E N 1.493 121.646 120.200 -0.079 0.000 1.996 76 E HA 0.126 4.476 4.350 -0.001 0.000 0.280 76 E C -0.615 175.885 176.600 -0.168 0.000 1.092 76 E CA 0.117 56.456 56.400 -0.103 0.000 0.862 76 E CB 0.580 30.226 29.700 -0.089 0.000 1.066 76 E HN 0.273 nan 8.360 nan 0.000 0.396 77 R N 0.945 121.332 120.500 -0.188 0.000 2.692 77 R HA 0.416 4.755 4.340 -0.001 0.000 0.269 77 R C -0.575 175.599 176.300 -0.210 0.000 1.030 77 R CA -0.877 55.043 56.100 -0.300 0.000 0.882 77 R CB 0.787 30.945 30.300 -0.237 0.000 1.250 77 R HN 0.298 nan 8.270 nan 0.000 0.465 78 H N -0.102 118.889 119.070 -0.132 0.000 2.757 78 H HA 0.054 4.609 4.556 -0.002 0.000 0.370 78 H C 1.001 176.246 175.328 -0.138 0.000 1.172 78 H CA -0.521 55.455 56.048 -0.121 0.000 1.426 78 H CB 1.109 30.844 29.762 -0.046 0.000 1.438 78 H HN 0.246 nan 8.280 nan 0.000 0.612 79 V N 1.936 121.815 119.914 -0.057 0.000 2.515 79 V HA -0.144 3.976 4.120 -0.001 0.000 0.250 79 V C 2.230 178.337 176.094 0.022 0.000 1.058 79 V CA 2.230 64.480 62.300 -0.083 0.000 1.064 79 V CB -0.576 31.101 31.823 -0.244 0.000 0.675 79 V HN 1.054 nan 8.190 nan 0.000 0.461 80 G N -0.669 108.163 108.800 0.053 0.000 3.061 80 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.208 80 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.208 80 G C 0.046 174.956 174.900 0.017 0.000 1.175 80 G CA -0.112 45.036 45.100 0.081 0.000 0.812 80 G HN 0.406 nan 8.290 nan 0.000 0.523 81 D N 0.680 121.090 120.400 0.016 0.000 2.441 81 D HA 0.269 4.909 4.640 -0.001 0.000 0.221 81 D C 0.984 177.332 176.300 0.081 0.000 1.156 81 D CA -0.099 53.904 54.000 0.006 0.000 0.896 81 D CB 1.243 41.950 40.800 -0.155 0.000 1.028 81 D HN 0.090 nan 8.370 nan 0.000 0.509 82 L N 1.423 122.754 121.223 0.179 0.000 2.769 82 L HA 0.271 4.610 4.340 -0.001 0.000 0.240 82 L C 1.487 178.505 176.870 0.246 0.000 1.163 82 L CA -0.298 54.659 54.840 0.195 0.000 0.962 82 L CB -0.117 42.071 42.059 0.215 0.000 1.258 82 L HN 0.535 nan 8.230 nan 0.000 0.513 83 G N 1.132 110.087 108.800 0.259 0.000 2.527 83 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.268 83 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.268 83 G C -0.148 174.890 174.900 0.230 0.000 1.175 83 G CA -0.368 44.868 45.100 0.227 0.000 0.962 83 G HN 0.304 nan 8.290 nan 0.000 0.560 84 N N -0.410 118.384 118.700 0.155 0.000 2.361 84 N HA 0.614 5.354 4.740 -0.001 0.000 0.302 84 N C -0.730 174.809 175.510 0.048 0.000 1.074 84 N CA -0.304 52.814 53.050 0.113 0.000 0.850 84 N CB 2.186 40.720 38.487 0.077 0.000 1.228 84 N HN 0.487 nan 8.380 nan 0.000 0.491 85 V N 1.055 120.967 119.914 -0.004 0.000 2.581 85 V HA 0.441 4.560 4.120 -0.001 0.000 0.303 85 V C -0.176 175.911 176.094 -0.011 0.000 1.041 85 V CA -0.415 61.815 62.300 -0.116 0.000 0.907 85 V CB 2.069 33.650 31.823 -0.403 0.000 0.994 85 V HN 0.630 nan 8.190 nan 0.000 0.442 86 T N 4.212 118.752 114.554 -0.024 0.000 2.772 86 T HA 0.630 4.979 4.350 -0.001 0.000 0.288 86 T C 0.033 174.745 174.700 0.021 0.000 0.994 86 T CA -0.226 61.886 62.100 0.021 0.000 0.951 86 T CB 1.320 70.189 68.868 0.001 0.000 0.933 86 T HN 0.890 nan 8.240 nan 0.000 0.447 87 A N 3.697 126.565 122.820 0.080 0.000 2.363 87 A HA 0.550 4.869 4.320 -0.001 0.000 0.270 87 A C 0.568 178.171 177.584 0.032 0.000 1.121 87 A CA -0.795 51.269 52.037 0.045 0.000 0.800 87 A CB 0.151 19.198 19.000 0.078 0.000 1.052 87 A HN 0.869 nan 8.150 nan 0.000 0.493 88 D N 1.340 121.745 120.400 0.009 0.000 2.440 88 D HA 0.088 4.727 4.640 -0.001 0.000 0.269 88 D C 0.667 176.974 176.300 0.012 0.000 1.249 88 D CA -0.274 53.730 54.000 0.006 0.000 1.055 88 D CB 0.329 41.127 40.800 -0.004 0.000 1.104 88 D HN 0.412 nan 8.370 nan 0.000 0.561 89 K N -1.344 119.060 120.400 0.008 0.000 2.442 89 K HA 0.029 4.348 4.320 -0.001 0.000 0.198 89 K C 0.797 177.401 176.600 0.006 0.000 1.042 89 K CA 0.453 56.746 56.287 0.009 0.000 0.958 89 K CB 0.019 32.523 32.500 0.006 0.000 0.766 89 K HN 0.286 nan 8.250 nan 0.000 0.474 90 N N -0.386 118.315 118.700 0.001 0.000 2.336 90 N HA 0.026 4.765 4.740 -0.001 0.000 0.189 90 N C 0.623 176.130 175.510 -0.006 0.000 1.113 90 N CA 0.883 53.932 53.050 -0.002 0.000 0.858 90 N CB 1.267 39.750 38.487 -0.006 0.000 0.970 90 N HN 0.281 nan 8.380 nan 0.000 0.471 91 G N 0.914 109.713 108.800 -0.002 0.000 2.143 91 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 91 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 91 G C 0.091 174.973 174.900 -0.031 0.000 0.991 91 G CA 0.595 45.690 45.100 -0.009 0.000 0.689 91 G HN 0.388 nan 8.290 nan 0.000 0.522 92 V N -2.468 117.429 119.914 -0.028 0.000 2.547 92 V HA 0.971 5.090 4.120 -0.001 0.000 0.299 92 V C 0.106 176.172 176.094 -0.047 0.000 1.040 92 V CA -0.292 61.983 62.300 -0.042 0.000 0.913 92 V CB 1.997 33.800 31.823 -0.033 0.000 0.992 92 V HN 1.835 nan 8.190 nan 0.000 0.449 93 A N 6.195 128.972 122.820 -0.072 0.000 2.332 93 A HA 0.783 5.102 4.320 -0.001 0.000 0.300 93 A C -0.679 176.843 177.584 -0.103 0.000 1.153 93 A CA -0.637 51.346 52.037 -0.090 0.000 0.764 93 A CB 0.839 19.761 19.000 -0.130 0.000 1.174 93 A HN 0.774 nan 8.150 nan 0.000 0.467 94 I N 3.349 123.867 120.570 -0.086 0.000 2.396 94 I HA 0.177 4.346 4.170 -0.001 0.000 0.289 94 I C 0.210 176.253 176.117 -0.123 0.000 1.056 94 I CA -0.210 61.038 61.300 -0.086 0.000 1.365 94 I CB 0.927 38.891 38.000 -0.059 0.000 1.407 94 I HN 0.322 nan 8.210 nan 0.000 0.509 95 V N 6.332 126.159 119.914 -0.146 0.000 2.465 95 V HA 0.335 4.454 4.120 -0.001 0.000 0.279 95 V C -0.148 175.887 176.094 -0.099 0.000 1.045 95 V CA -0.304 61.886 62.300 -0.183 0.000 0.938 95 V CB 1.526 33.208 31.823 -0.234 0.000 0.986 95 V HN 0.705 nan 8.190 nan 0.000 0.467 96 D N 4.034 124.390 120.400 -0.074 0.000 2.365 96 D HA 0.557 5.196 4.640 -0.001 0.000 0.235 96 D C -1.133 175.160 176.300 -0.010 0.000 1.368 96 D CA -0.096 53.882 54.000 -0.038 0.000 1.001 96 D CB 0.785 41.565 40.800 -0.035 0.000 1.364 96 D HN 0.440 nan 8.370 nan 0.000 0.577 97 I N 2.201 122.777 120.570 0.010 0.000 2.722 97 I HA 0.479 4.649 4.170 -0.001 0.000 0.295 97 I C -0.851 175.291 176.117 0.042 0.000 1.161 97 I CA -1.159 60.165 61.300 0.040 0.000 1.032 97 I CB 2.607 40.660 38.000 0.089 0.000 1.244 97 I HN 0.014 nan 8.210 nan 0.000 0.421 98 V N 3.399 123.339 119.914 0.044 0.000 2.409 98 V HA 0.341 4.460 4.120 -0.001 0.000 0.290 98 V C -1.161 174.964 176.094 0.052 0.000 1.017 98 V CA -0.375 61.953 62.300 0.046 0.000 0.841 98 V CB 1.692 33.534 31.823 0.032 0.000 1.003 98 V HN 0.679 nan 8.190 nan 0.000 0.426 99 D N 6.267 126.707 120.400 0.067 0.000 2.391 99 D HA 0.560 5.199 4.640 -0.001 0.000 0.245 99 D C -1.873 174.463 176.300 0.059 0.000 1.069 99 D CA -1.730 52.310 54.000 0.066 0.000 0.831 99 D CB 3.140 43.992 40.800 0.088 0.000 1.204 99 D HN 0.269 nan 8.370 nan 0.000 0.503 100 P HA 0.054 nan 4.420 nan 0.000 0.261 100 P C 0.640 177.961 177.300 0.035 0.000 1.268 100 P CA -0.120 63.002 63.100 0.037 0.000 0.833 100 P CB 0.644 32.359 31.700 0.025 0.000 1.231 101 L N 0.547 121.793 121.223 0.038 0.000 2.262 101 L HA 0.271 4.610 4.340 -0.001 0.000 0.197 101 L C 1.242 178.142 176.870 0.050 0.000 1.073 101 L CA 0.426 55.283 54.840 0.029 0.000 0.800 101 L CB -0.824 41.240 42.059 0.010 0.000 0.987 101 L HN -0.177 nan 8.230 nan 0.000 0.470 102 I N -0.642 119.974 120.570 0.076 0.000 2.938 102 I HA 0.416 4.585 4.170 -0.001 0.000 0.285 102 I C 0.353 176.528 176.117 0.096 0.000 1.182 102 I CA 0.236 61.602 61.300 0.111 0.000 1.388 102 I CB 0.539 38.618 38.000 0.132 0.000 1.390 102 I HN 0.309 nan 8.210 nan 0.000 0.600 103 S N 4.254 120.008 115.700 0.090 0.000 2.656 103 S HA 0.556 5.025 4.470 -0.001 0.000 0.273 103 S C -0.318 174.295 174.600 0.022 0.000 1.168 103 S CA -0.975 57.263 58.200 0.062 0.000 0.817 103 S CB 1.545 64.780 63.200 0.058 0.000 1.146 103 S HN 0.730 nan 8.310 nan 0.000 0.475 104 L N 1.643 122.874 121.223 0.014 0.000 2.959 104 L HA 0.422 4.761 4.340 -0.001 0.000 0.259 104 L C 0.408 177.268 176.870 -0.017 0.000 1.185 104 L CA -0.070 54.757 54.840 -0.023 0.000 0.998 104 L CB 0.052 42.109 42.059 -0.003 0.000 1.337 104 L HN 0.888 nan 8.230 nan 0.000 0.555 105 S N -1.953 113.747 115.700 0.001 0.000 2.672 105 S HA 0.813 5.282 4.470 -0.001 0.000 0.271 105 S C 0.098 174.708 174.600 0.016 0.000 1.171 105 S CA -0.158 58.043 58.200 0.002 0.000 0.817 105 S CB 1.865 65.069 63.200 0.007 0.000 1.150 105 S HN 0.304 nan 8.310 nan 0.000 0.478 106 G N 1.072 109.881 108.800 0.015 0.000 2.601 106 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.261 106 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.261 106 G C -0.351 174.573 174.900 0.040 0.000 1.289 106 G CA 0.297 45.412 45.100 0.025 0.000 0.920 106 G HN 1.126 nan 8.290 nan 0.000 0.571 110 I N 2.211 122.674 120.570 -0.177 0.000 3.793 110 I HA 0.445 4.614 4.170 -0.001 0.000 0.315 110 I C 0.139 176.063 176.117 -0.321 0.000 1.275 110 I CA -0.227 60.889 61.300 -0.306 0.000 1.214 110 I CB -0.020 37.835 38.000 -0.241 0.000 1.018 110 I HN 0.483 nan 8.210 nan 0.000 0.439 111 I N 4.101 124.520 120.570 -0.251 0.000 2.662 111 I HA 0.071 4.240 4.170 -0.001 0.000 0.285 111 I C 1.445 177.449 176.117 -0.189 0.000 1.161 111 I CA 1.503 62.673 61.300 -0.216 0.000 1.415 111 I CB -0.220 37.693 38.000 -0.144 0.000 1.385 111 I HN 0.622 nan 8.210 nan 0.000 0.552 112 G N 6.102 114.798 108.800 -0.173 0.000 2.175 112 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 112 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 112 G C 0.555 175.377 174.900 -0.130 0.000 0.982 112 G CA -0.309 44.716 45.100 -0.124 0.000 0.641 112 G HN 0.585 nan 8.290 nan 0.000 0.527 113 R N -0.565 119.818 120.500 -0.195 0.000 2.740 113 R HA 0.728 5.067 4.340 -0.001 0.000 0.223 113 R C -0.546 175.677 176.300 -0.127 0.000 1.362 113 R CA -0.239 55.746 56.100 -0.191 0.000 1.069 113 R CB 0.421 30.519 30.300 -0.336 0.000 1.739 113 R HN 0.112 nan 8.270 nan 0.000 0.533 114 T N 1.423 115.926 114.554 -0.084 0.000 2.840 114 T HA 0.278 4.627 4.350 -0.001 0.000 0.287 114 T C -0.784 173.898 174.700 -0.030 0.000 0.991 114 T CA -0.573 61.502 62.100 -0.042 0.000 0.964 114 T CB 1.252 70.117 68.868 -0.005 0.000 0.954 114 T HN 0.206 nan 8.240 nan 0.000 0.438 115 M N 4.853 124.419 119.600 -0.056 0.000 2.120 115 M HA 0.451 4.931 4.480 -0.001 0.000 0.354 115 M C -1.130 175.095 176.300 -0.125 0.000 1.287 115 M CA -0.360 54.884 55.300 -0.094 0.000 1.103 115 M CB 0.207 32.793 32.600 -0.024 0.000 1.623 115 M HN 0.336 nan 8.290 nan 0.000 0.471 116 V N 6.210 126.018 119.914 -0.175 0.000 2.540 116 V HA 0.591 4.710 4.120 -0.001 0.000 0.302 116 V C -0.724 175.250 176.094 -0.201 0.000 1.035 116 V CA -1.026 61.128 62.300 -0.243 0.000 0.873 116 V CB 1.734 33.272 31.823 -0.476 0.000 0.992 116 V HN 0.630 nan 8.190 nan 0.000 0.428 117 V N 2.998 122.848 119.914 -0.108 0.000 2.439 117 V HA 0.523 4.642 4.120 -0.001 0.000 0.282 117 V C -0.077 175.927 176.094 -0.151 0.000 1.039 117 V CA -0.681 61.635 62.300 0.027 0.000 0.913 117 V CB 0.940 32.815 31.823 0.087 0.000 0.983 117 V HN 0.800 nan 8.190 nan 0.000 0.460 118 H N 2.377 121.525 119.070 0.130 0.000 2.525 118 H HA 0.287 4.841 4.556 -0.003 0.000 0.340 118 H C 0.933 176.405 175.328 0.240 0.000 1.168 118 H CA -0.165 55.972 56.048 0.147 0.000 1.247 118 H CB 2.415 32.264 29.762 0.144 0.000 1.568 118 H HN 0.912 nan 8.280 nan 0.000 0.536 119 E N 1.927 122.325 120.200 0.330 0.000 2.072 119 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 119 E C -0.388 176.350 176.600 0.231 0.000 0.985 119 E CA 1.076 57.644 56.400 0.281 0.000 0.801 119 E CB 0.350 30.156 29.700 0.176 0.000 0.750 119 E HN 0.394 nan 8.360 nan 0.000 0.452 120 K N 0.816 121.313 120.400 0.161 0.000 2.166 120 K HA 0.377 4.696 4.320 -0.001 0.000 0.245 120 K C -2.602 174.004 176.600 0.010 0.000 0.967 120 K CA -2.573 53.734 56.287 0.035 0.000 0.863 120 K CB 1.757 34.280 32.500 0.039 0.000 1.107 120 K HN -0.067 nan 8.250 nan 0.000 0.436 121 P HA -0.086 nan 4.420 nan 0.000 0.267 121 P C -0.988 176.344 177.300 0.052 0.000 1.200 121 P CA -0.019 63.069 63.100 -0.021 0.000 0.772 121 P CB 0.423 32.096 31.700 -0.044 0.000 0.855 122 D N 1.571 122.037 120.400 0.110 0.000 2.312 122 D HA 0.010 4.649 4.640 -0.001 0.000 0.252 122 D C 0.454 176.837 176.300 0.138 0.000 1.150 122 D CA -0.171 53.937 54.000 0.180 0.000 0.870 122 D CB 0.472 41.478 40.800 0.343 0.000 1.153 122 D HN 0.314 nan 8.370 nan 0.000 0.457 123 D N 3.628 124.093 120.400 0.109 0.000 2.349 123 D HA -0.063 4.576 4.640 -0.001 0.000 0.224 123 D C 1.095 177.460 176.300 0.109 0.000 1.029 123 D CA -0.078 53.971 54.000 0.083 0.000 0.879 123 D CB -0.510 40.318 40.800 0.046 0.000 0.906 123 D HN 0.534 nan 8.370 nan 0.000 0.528 124 L N -1.107 120.230 121.223 0.189 0.000 3.843 124 L HA -0.233 4.106 4.340 -0.001 0.000 0.411 124 L C 1.354 178.290 176.870 0.110 0.000 1.205 124 L CA 0.186 55.115 54.840 0.149 0.000 0.945 124 L CB -2.157 39.942 42.059 0.066 0.000 1.929 124 L HN 0.449 nan 8.230 nan 0.000 0.934 125 G N -0.248 108.690 108.800 0.230 0.000 2.184 125 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.264 125 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.264 125 G C 0.427 175.363 174.900 0.060 0.000 0.975 125 G CA 0.547 45.743 45.100 0.160 0.000 0.642 125 G HN 0.500 nan 8.290 nan 0.000 0.536 126 R N 0.556 121.086 120.500 0.050 0.000 3.301 126 R HA 0.511 4.850 4.340 -0.001 0.000 0.286 126 R C 0.575 176.888 176.300 0.021 0.000 1.386 126 R CA 0.408 56.523 56.100 0.025 0.000 1.607 126 R CB 0.668 30.979 30.300 0.018 0.000 1.305 126 R HN 0.377 nan 8.270 nan 0.000 0.637 127 G N -1.174 107.637 108.800 0.018 0.000 2.612 127 G HA2 0.390 4.349 3.960 -0.001 0.000 0.298 127 G HA3 0.390 4.349 3.960 -0.001 0.000 0.298 127 G C -0.201 174.703 174.900 0.006 0.000 1.336 127 G CA -0.850 44.257 45.100 0.012 0.000 0.953 127 G HN 0.268 nan 8.290 nan 0.000 0.482 128 G N 0.154 108.956 108.800 0.004 0.000 3.003 128 G HA2 0.432 4.391 3.960 -0.001 0.000 0.266 128 G HA3 0.432 4.391 3.960 -0.001 0.000 0.266 128 G C 0.205 175.105 174.900 -0.000 0.000 0.755 128 G CA 0.314 45.414 45.100 0.002 0.000 2.061 128 G HN 1.234 nan 8.290 nan 0.000 0.599 129 N N -1.637 117.062 118.700 -0.001 0.000 3.501 129 N HA 0.050 4.790 4.740 -0.001 0.000 0.275 129 N C 0.274 175.781 175.510 -0.005 0.000 1.320 129 N CA -0.134 52.913 53.050 -0.004 0.000 0.776 129 N CB 0.333 38.816 38.487 -0.006 0.000 1.623 129 N HN 0.085 nan 8.380 nan 0.000 0.377 130 E N -1.356 118.839 120.200 -0.009 0.000 2.465 130 E HA 0.220 4.570 4.350 -0.001 0.000 0.209 130 E C 0.988 177.576 176.600 -0.020 0.000 0.951 130 E CA 0.144 56.538 56.400 -0.010 0.000 0.997 130 E CB 0.196 29.891 29.700 -0.008 0.000 1.025 130 E HN 0.518 nan 8.360 nan 0.000 0.500 131 E N 0.739 120.922 120.200 -0.028 0.000 2.204 131 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 131 E C 1.787 178.342 176.600 -0.076 0.000 0.990 131 E CA 1.245 57.614 56.400 -0.050 0.000 0.821 131 E CB -0.416 29.257 29.700 -0.046 0.000 0.750 131 E HN 0.251 nan 8.360 nan 0.000 0.477 132 S N -0.872 114.798 115.700 -0.050 0.000 2.387 132 S HA -0.178 4.291 4.470 -0.001 0.000 0.230 132 S C 1.835 176.426 174.600 -0.015 0.000 1.035 132 S CA 2.001 60.176 58.200 -0.041 0.000 1.014 132 S CB -0.610 62.590 63.200 -0.000 0.000 0.836 132 S HN 0.583 nan 8.310 nan 0.000 0.466 133 T N -1.821 112.736 114.554 0.005 0.000 3.148 133 T HA 0.267 4.616 4.350 -0.001 0.000 0.253 133 T C 1.367 176.108 174.700 0.068 0.000 1.134 133 T CA 0.042 62.169 62.100 0.044 0.000 1.051 133 T CB 0.131 69.012 68.868 0.021 0.000 0.959 133 T HN 0.176 nan 8.240 nan 0.000 0.525 134 K N 1.303 121.697 120.400 -0.011 0.000 2.354 134 K HA 0.162 4.481 4.320 -0.001 0.000 0.210 134 K C 2.188 178.660 176.600 -0.213 0.000 1.184 134 K CA 1.488 57.757 56.287 -0.029 0.000 0.880 134 K CB -0.171 32.281 32.500 -0.081 0.000 1.328 134 K HN 0.492 nan 8.250 nan 0.000 0.466 135 T N -2.664 111.660 114.554 -0.383 0.000 3.044 135 T HA 0.244 4.593 4.350 -0.001 0.000 0.260 135 T C 1.217 175.487 174.700 -0.717 0.000 1.019 135 T CA 0.647 62.422 62.100 -0.541 0.000 0.921 135 T CB 0.650 69.336 68.868 -0.304 0.000 1.053 135 T HN 0.341 nan 8.240 nan 0.000 0.533 136 G N 2.703 111.011 108.800 -0.820 0.000 2.166 136 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.260 136 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.260 136 G C 0.360 175.176 174.900 -0.139 0.000 0.986 136 G CA 0.125 44.976 45.100 -0.416 0.000 0.683 136 G HN 0.626 nan 8.290 nan 0.000 0.527 137 N N -1.946 116.664 118.700 -0.150 0.000 2.716 137 N HA -0.258 4.481 4.740 -0.001 0.000 0.250 137 N C 1.316 176.800 175.510 -0.043 0.000 1.033 137 N CA 1.416 54.422 53.050 -0.075 0.000 0.727 137 N CB -1.284 37.181 38.487 -0.038 0.000 0.950 137 N HN 1.520 nan 8.380 nan 0.000 0.541 138 A N -0.289 122.486 122.820 -0.074 0.000 2.235 138 A HA 0.421 4.740 4.320 -0.001 0.000 0.208 138 A C 1.590 179.183 177.584 0.014 0.000 1.172 138 A CA 1.348 53.363 52.037 -0.037 0.000 0.786 138 A CB -0.261 18.687 19.000 -0.085 0.000 0.804 138 A HN 1.130 nan 8.150 nan 0.000 0.479 139 G N -0.588 108.220 108.800 0.014 0.000 2.601 139 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.252 139 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.252 139 G C 0.392 175.433 174.900 0.234 0.000 1.294 139 G CA -0.160 44.998 45.100 0.098 0.000 0.912 139 G HN 0.858 nan 8.290 nan 0.000 0.574 140 S N -0.225 115.600 115.700 0.208 0.000 2.592 140 S HA 0.367 4.836 4.470 -0.001 0.000 0.256 140 S C 0.868 175.629 174.600 0.268 0.000 1.369 140 S CA 0.469 58.790 58.200 0.201 0.000 0.984 140 S CB 0.316 63.586 63.200 0.115 0.000 0.919 140 S HN 0.686 nan 8.310 nan 0.000 0.576 141 R N 0.990 121.546 120.500 0.093 0.000 2.246 141 R HA 0.361 4.701 4.340 -0.001 0.000 0.332 141 R C 0.517 176.777 176.300 -0.066 0.000 0.974 141 R CA -0.124 55.915 56.100 -0.101 0.000 0.837 141 R CB 0.424 30.639 30.300 -0.142 0.000 1.145 141 R HN 0.493 nan 8.270 nan 0.000 0.467 142 L N 1.056 122.234 121.223 -0.075 0.000 2.162 142 L HA 0.340 4.679 4.340 -0.001 0.000 0.205 142 L C 0.673 177.511 176.870 -0.054 0.000 1.086 142 L CA 0.463 55.280 54.840 -0.039 0.000 0.778 142 L CB 0.103 42.144 42.059 -0.031 0.000 0.928 142 L HN 0.596 nan 8.230 nan 0.000 0.446 143 A N -0.939 121.834 122.820 -0.078 0.000 2.604 143 A HA 0.617 4.936 4.320 -0.001 0.000 0.295 143 A C -1.231 176.306 177.584 -0.078 0.000 1.067 143 A CA -0.627 51.374 52.037 -0.061 0.000 0.683 143 A CB 1.197 20.171 19.000 -0.043 0.000 1.281 143 A HN 0.234 nan 8.150 nan 0.000 0.407 144 c N -0.704 117.860 118.600 -0.061 0.000 3.311 144 c HA 1.043 5.612 4.570 -0.001 0.000 0.325 144 c C 0.042 174.110 174.090 -0.036 0.000 1.352 144 c CA -0.085 56.202 56.329 -0.069 0.000 1.308 144 c CB 1.228 43.675 42.510 -0.105 0.000 1.619 144 c HN 2.370 nan 8.230 nan 0.000 0.469 145 G N 0.155 108.938 108.800 -0.029 0.000 2.742 145 G HA2 0.616 4.576 3.960 -0.001 0.000 0.296 145 G HA3 0.616 4.576 3.960 -0.001 0.000 0.296 145 G C -1.466 173.418 174.900 -0.026 0.000 1.436 145 G CA -0.546 44.543 45.100 -0.018 0.000 0.928 145 G HN 1.266 nan 8.290 nan 0.000 0.520 146 V N 1.880 121.776 119.914 -0.029 0.000 2.470 146 V HA 0.172 4.291 4.120 -0.001 0.000 0.276 146 V C 0.550 176.606 176.094 -0.063 0.000 1.040 146 V CA -0.139 62.133 62.300 -0.047 0.000 1.008 146 V CB 0.785 32.587 31.823 -0.036 0.000 0.990 146 V HN 0.530 nan 8.190 nan 0.000 0.477 147 I N 5.090 125.589 120.570 -0.118 0.000 2.505 147 I HA 0.397 4.566 4.170 -0.001 0.000 0.287 147 I C 1.049 177.074 176.117 -0.154 0.000 1.104 147 I CA 1.022 62.211 61.300 -0.185 0.000 1.387 147 I CB 0.484 38.234 38.000 -0.418 0.000 1.404 147 I HN 0.742 nan 8.210 nan 0.000 0.528 148 G N 6.393 115.136 108.800 -0.095 0.000 2.568 148 G HA2 0.678 4.637 3.960 -0.001 0.000 0.313 148 G HA3 0.678 4.637 3.960 -0.001 0.000 0.313 148 G C -0.446 174.426 174.900 -0.047 0.000 1.227 148 G CA -0.853 44.208 45.100 -0.065 0.000 0.979 148 G HN 0.433 nan 8.290 nan 0.000 0.486 149 I N 1.035 121.586 120.570 -0.032 0.000 2.556 149 I HA 0.215 4.384 4.170 -0.001 0.000 0.284 149 I C 1.292 177.419 176.117 0.016 0.000 1.114 149 I CA 0.002 61.295 61.300 -0.011 0.000 1.418 149 I CB 1.690 39.684 38.000 -0.011 0.000 1.394 149 I HN 0.592 nan 8.210 nan 0.000 0.552 150 A N 6.032 128.877 122.820 0.041 0.000 2.070 150 A HA 0.321 4.640 4.320 -0.001 0.000 0.202 150 A C 0.688 178.305 177.584 0.055 0.000 1.277 150 A CA 0.529 52.603 52.037 0.062 0.000 0.872 150 A CB 0.413 19.478 19.000 0.108 0.000 0.933 150 A HN 0.700 nan 8.150 nan 0.000 0.475 151 K N 0.000 120.431 120.400 0.051 0.000 2.780 151 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.311 56.287 0.041 0.000 0.838 151 K CB 0.000 32.528 32.500 0.046 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543