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 2p4u_1_D DATA FIRST_RESID 6 DATA SEQUENCE SKSVLFVCLG NICRSPIAEA VFRKLVTDEK VSDNWAIDSS AVSDWNVGRP DATA SEQUENCE PDPRAVSCLR NHGISTAHKA RQITKEDFAT FDYILCMDES NLRDLNRKSN DATA SEQUENCE QVKNCKAKIE LLGSYDPQKQ LIIEDPYYGN DSDFEVVYQQ CLRCCKAFLE DATA SEQUENCE KTY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.414 174.600 -0.309 0.000 1.055 6 S CA 0.000 58.065 58.200 -0.226 0.000 1.107 6 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 7 K N 0.977 121.069 120.400 -0.513 0.000 2.385 7 K HA 0.879 5.198 4.320 -0.002 0.000 0.248 7 K C -0.926 175.550 176.600 -0.206 0.000 0.955 7 K CA -0.668 55.319 56.287 -0.500 0.000 0.816 7 K CB 2.095 34.001 32.500 -0.991 0.000 1.250 7 K HN 0.899 nan 8.250 nan 0.000 0.434 8 S N -0.294 115.460 115.700 0.089 0.000 2.536 8 S HA 0.715 5.183 4.470 -0.002 0.000 0.287 8 S C -1.235 173.675 174.600 0.516 0.000 1.101 8 S CA -0.832 57.571 58.200 0.337 0.000 0.950 8 S CB 1.735 65.013 63.200 0.129 0.000 1.056 8 S HN 0.405 nan 8.310 nan 0.000 0.481 9 V N 3.555 123.755 119.914 0.477 0.000 2.638 9 V HA 0.747 4.866 4.120 -0.002 0.000 0.306 9 V C -1.544 174.290 176.094 -0.434 0.000 1.052 9 V CA -0.862 61.417 62.300 -0.035 0.000 0.885 9 V CB 1.626 33.178 31.823 -0.452 0.000 0.999 9 V HN 1.021 nan 8.190 nan 0.000 0.424 10 L N 7.194 127.911 121.223 -0.842 0.000 2.313 10 L HA 0.709 5.048 4.340 -0.002 0.000 0.283 10 L C -1.250 175.119 176.870 -0.835 0.000 1.013 10 L CA 0.108 54.316 54.840 -1.054 0.000 0.816 10 L CB 1.444 42.551 42.059 -1.586 0.000 1.236 10 L HN 0.566 nan 8.230 nan 0.000 0.419 11 F N 4.805 124.501 119.950 -0.423 0.000 2.410 11 F HA 0.632 5.159 4.527 -0.001 0.000 0.349 11 F C 0.009 175.636 175.800 -0.289 0.000 1.117 11 F CA -0.495 57.301 58.000 -0.340 0.000 1.104 11 F CB 1.676 40.492 39.000 -0.308 0.000 1.122 11 F HN 0.132 nan 8.300 nan 0.000 0.483 12 V N 3.063 122.927 119.914 -0.085 0.000 2.656 12 V HA 0.620 4.739 4.120 -0.002 0.000 0.307 12 V C -0.265 175.786 176.094 -0.071 0.000 1.051 12 V CA -0.835 61.400 62.300 -0.107 0.000 0.893 12 V CB 1.678 33.408 31.823 -0.156 0.000 0.999 12 V HN 1.078 nan 8.190 nan 0.000 0.426 13 C N 3.360 122.617 119.300 -0.071 0.000 3.308 13 C HA 0.708 5.167 4.460 -0.002 0.000 0.360 13 C C 1.132 176.072 174.990 -0.084 0.000 1.695 13 C CA -0.533 58.448 59.018 -0.062 0.000 1.366 13 C CB 0.952 28.664 27.740 -0.047 0.000 2.121 13 C HN 0.734 nan 8.230 nan 0.000 0.442 14 L N 1.860 123.034 121.223 -0.083 0.000 2.005 14 L HA 0.285 4.623 4.340 -0.002 0.000 0.207 14 L C 2.117 178.874 176.870 -0.189 0.000 1.072 14 L CA 2.975 57.729 54.840 -0.144 0.000 0.744 14 L CB -1.128 40.873 42.059 -0.097 0.000 0.895 14 L HN 1.012 nan 8.230 nan 0.000 0.433 15 G N -2.193 106.553 108.800 -0.090 0.000 2.921 15 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.213 15 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.213 15 G C 0.678 175.575 174.900 -0.005 0.000 1.143 15 G CA 0.360 45.431 45.100 -0.049 0.000 0.764 15 G HN 0.614 nan 8.290 nan 0.000 0.542 16 N N -0.059 118.640 118.700 -0.002 0.000 2.725 16 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 16 N C 1.129 176.692 175.510 0.087 0.000 1.103 16 N CA 0.820 53.889 53.050 0.032 0.000 0.707 16 N CB -0.771 37.751 38.487 0.058 0.000 1.043 16 N HN 0.604 nan 8.380 nan 0.000 0.553 17 I N -5.215 115.409 120.570 0.090 0.000 4.323 17 I HA 0.264 4.433 4.170 -0.002 0.000 0.328 17 I C 1.370 177.587 176.117 0.166 0.000 1.310 17 I CA -0.365 61.015 61.300 0.133 0.000 1.186 17 I CB 0.285 38.371 38.000 0.144 0.000 1.130 17 I HN 0.106 nan 8.210 nan 0.000 0.411 18 C N 0.895 120.286 119.300 0.152 0.000 2.853 18 C HA 0.318 4.777 4.460 -0.002 0.000 0.270 18 C C 2.683 177.724 174.990 0.085 0.000 2.026 18 C CA 0.125 59.268 59.018 0.207 0.000 1.864 18 C CB -0.323 27.541 27.740 0.206 0.000 1.431 18 C HN 0.326 nan 8.230 nan 0.000 0.769 19 R N 2.437 122.937 120.500 0.001 0.000 2.057 19 R HA -0.090 4.249 4.340 -0.002 0.000 0.229 19 R C 2.332 178.583 176.300 -0.082 0.000 1.136 19 R CA 2.023 58.092 56.100 -0.051 0.000 0.952 19 R CB -0.562 29.696 30.300 -0.070 0.000 0.848 19 R HN 0.675 nan 8.270 nan 0.000 0.430 20 S N 0.573 116.226 115.700 -0.078 0.000 2.402 20 S HA 0.018 4.487 4.470 -0.002 0.000 0.229 20 S C -1.094 173.389 174.600 -0.196 0.000 1.021 20 S CA 0.521 58.650 58.200 -0.119 0.000 0.974 20 S CB -0.938 62.217 63.200 -0.074 0.000 0.800 20 S HN 0.120 nan 8.310 nan 0.000 0.484 21 P HA 0.114 nan 4.420 nan 0.000 0.219 21 P C 1.366 178.590 177.300 -0.127 0.000 1.150 21 P CA 0.657 63.651 63.100 -0.176 0.000 0.814 21 P CB -0.117 31.557 31.700 -0.043 0.000 0.787 22 I N -0.290 120.231 120.570 -0.082 0.000 2.142 22 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 22 I C 2.359 178.341 176.117 -0.224 0.000 1.078 22 I CA 1.592 62.854 61.300 -0.063 0.000 1.343 22 I CB -0.918 37.101 38.000 0.031 0.000 1.046 22 I HN -0.084 nan 8.210 nan 0.000 0.405 23 A N 0.208 122.801 122.820 -0.379 0.000 1.908 23 A HA -0.301 4.017 4.320 -0.002 0.000 0.218 23 A C 2.321 179.328 177.584 -0.962 0.000 1.181 23 A CA 2.167 53.776 52.037 -0.713 0.000 0.627 23 A CB -0.749 17.697 19.000 -0.923 0.000 0.818 23 A HN 0.541 nan 8.150 nan 0.000 0.445 24 E N -0.257 119.475 120.200 -0.780 0.000 2.051 24 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 24 E C 2.159 178.648 176.600 -0.185 0.000 0.991 24 E CA 1.091 57.211 56.400 -0.466 0.000 0.799 24 E CB -0.255 29.318 29.700 -0.212 0.000 0.748 24 E HN 0.541 nan 8.360 nan 0.000 0.449 25 A N 0.537 123.267 122.820 -0.150 0.000 1.898 25 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 25 A C 2.416 179.967 177.584 -0.055 0.000 1.181 25 A CA 1.278 53.288 52.037 -0.046 0.000 0.620 25 A CB -0.657 18.342 19.000 -0.002 0.000 0.819 25 A HN 0.220 nan 8.150 nan 0.000 0.442 26 V N -1.205 118.635 119.914 -0.124 0.000 2.287 26 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 26 V C 2.284 178.300 176.094 -0.131 0.000 1.053 26 V CA 2.314 64.519 62.300 -0.158 0.000 1.027 26 V CB -0.916 30.709 31.823 -0.329 0.000 0.646 26 V HN 0.617 nan 8.190 nan 0.000 0.447 27 F N 0.822 120.602 119.950 -0.283 0.000 2.134 27 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 27 F C 2.642 178.356 175.800 -0.144 0.000 1.097 27 F CA 2.144 60.024 58.000 -0.200 0.000 1.264 27 F CB -0.310 38.620 39.000 -0.117 0.000 1.001 27 F HN -0.079 nan 8.300 nan 0.000 0.479 28 R N 0.269 120.773 120.500 0.007 0.000 2.091 28 R HA -0.237 4.102 4.340 -0.002 0.000 0.238 28 R C 2.320 178.557 176.300 -0.105 0.000 1.136 28 R CA 1.865 57.952 56.100 -0.023 0.000 0.959 28 R CB -0.293 30.046 30.300 0.064 0.000 0.856 28 R HN 0.152 nan 8.270 nan 0.000 0.437 29 K N 0.634 120.979 120.400 -0.091 0.000 2.026 29 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 29 K C 1.960 178.475 176.600 -0.142 0.000 1.048 29 K CA 1.480 57.718 56.287 -0.081 0.000 0.929 29 K CB -0.321 32.156 32.500 -0.038 0.000 0.713 29 K HN 0.183 nan 8.250 nan 0.000 0.439 30 L N 0.474 121.559 121.223 -0.229 0.000 1.994 30 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 30 L C 2.386 179.060 176.870 -0.327 0.000 1.071 30 L CA 1.537 56.208 54.840 -0.281 0.000 0.745 30 L CB -0.861 40.979 42.059 -0.365 0.000 0.892 30 L HN 0.199 nan 8.230 nan 0.000 0.431 31 V N -4.244 115.381 119.914 -0.482 0.000 2.515 31 V HA -0.180 3.939 4.120 -0.002 0.000 0.250 31 V C 2.235 178.235 176.094 -0.156 0.000 1.058 31 V CA 2.070 64.144 62.300 -0.377 0.000 1.064 31 V CB -1.111 30.401 31.823 -0.518 0.000 0.675 31 V HN 0.387 nan 8.190 nan 0.000 0.461 32 T N 0.332 114.812 114.554 -0.125 0.000 2.812 32 T HA -0.110 4.239 4.350 -0.002 0.000 0.264 32 T C 1.636 176.304 174.700 -0.054 0.000 1.042 32 T CA 1.662 63.730 62.100 -0.054 0.000 1.140 32 T CB -0.480 68.369 68.868 -0.031 0.000 0.870 32 T HN 0.508 nan 8.240 nan 0.000 0.445 33 D N 1.209 121.564 120.400 -0.074 0.000 2.158 33 D HA -0.081 4.558 4.640 -0.002 0.000 0.197 33 D C 1.846 178.105 176.300 -0.068 0.000 0.995 33 D CA 1.135 55.097 54.000 -0.064 0.000 0.846 33 D CB -0.170 40.588 40.800 -0.071 0.000 0.941 33 D HN 0.354 nan 8.370 nan 0.000 0.456 34 E N -0.361 119.784 120.200 -0.093 0.000 2.465 34 E HA 0.116 4.465 4.350 -0.002 0.000 0.191 34 E C 0.173 176.729 176.600 -0.073 0.000 1.053 34 E CA -0.057 56.284 56.400 -0.097 0.000 0.869 34 E CB 0.187 29.801 29.700 -0.142 0.000 0.977 34 E HN 0.072 nan 8.360 nan 0.000 0.483 35 K N -1.228 119.145 120.400 -0.044 0.000 3.274 35 K HA -0.184 4.134 4.320 -0.002 0.000 0.300 35 K C 0.446 177.057 176.600 0.019 0.000 1.230 35 K CA 0.794 57.074 56.287 -0.012 0.000 0.884 35 K CB -1.755 30.736 32.500 -0.015 0.000 1.242 35 K HN 0.210 nan 8.250 nan 0.000 0.467 36 V N -2.437 117.502 119.914 0.041 0.000 3.271 36 V HA 0.138 4.257 4.120 -0.002 0.000 0.327 36 V C 1.526 177.785 176.094 0.275 0.000 1.389 36 V CA 0.702 63.087 62.300 0.143 0.000 1.156 36 V CB 0.890 32.813 31.823 0.168 0.000 1.103 36 V HN 0.327 nan 8.190 nan 0.000 0.453 37 S N -0.125 115.684 115.700 0.181 0.000 2.453 37 S HA -0.156 4.313 4.470 -0.002 0.000 0.231 37 S C 1.358 176.103 174.600 0.241 0.000 1.005 37 S CA 1.259 59.592 58.200 0.222 0.000 0.949 37 S CB -0.430 62.836 63.200 0.110 0.000 0.774 37 S HN 0.584 nan 8.310 nan 0.000 0.510 38 D N 2.136 122.637 120.400 0.168 0.000 2.310 38 D HA 0.000 4.639 4.640 -0.002 0.000 0.212 38 D C 0.991 177.361 176.300 0.116 0.000 0.965 38 D CA 0.760 54.836 54.000 0.126 0.000 0.879 38 D CB -0.544 40.303 40.800 0.079 0.000 0.921 38 D HN 0.685 nan 8.370 nan 0.000 0.510 39 N N -1.082 117.705 118.700 0.145 0.000 2.398 39 N HA 0.040 4.779 4.740 -0.002 0.000 0.188 39 N C -0.424 174.985 175.510 -0.169 0.000 1.122 39 N CA -0.006 53.041 53.050 -0.004 0.000 0.866 39 N CB 0.312 38.797 38.487 -0.004 0.000 0.970 39 N HN 0.107 nan 8.380 nan 0.000 0.462 40 W N 0.620 122.003 121.300 0.138 0.000 2.739 40 W HA 0.649 5.308 4.660 -0.002 0.000 0.331 40 W C -0.998 175.628 176.519 0.179 0.000 1.049 40 W CA -0.930 56.531 57.345 0.194 0.000 1.234 40 W CB 1.274 30.907 29.460 0.288 0.000 1.404 40 W HN -0.268 nan 8.180 nan 0.000 0.477 41 A N 4.746 127.810 122.820 0.408 0.000 2.271 41 A HA 0.836 5.155 4.320 -0.002 0.000 0.317 41 A C -0.993 176.877 177.584 0.476 0.000 1.245 41 A CA -0.516 51.722 52.037 0.335 0.000 0.857 41 A CB 0.232 19.326 19.000 0.156 0.000 1.175 41 A HN 0.623 nan 8.150 nan 0.000 0.512 42 I N 2.094 122.923 120.570 0.432 0.000 2.509 42 I HA 0.526 4.695 4.170 -0.002 0.000 0.293 42 I C -0.625 175.687 176.117 0.326 0.000 1.020 42 I CA -0.312 61.233 61.300 0.408 0.000 1.088 42 I CB 2.263 40.528 38.000 0.441 0.000 1.267 42 I HN 0.666 nan 8.210 nan 0.000 0.430 43 D N 2.709 123.241 120.400 0.221 0.000 2.615 43 D HA 0.645 5.284 4.640 -0.002 0.000 0.267 43 D C -1.406 174.887 176.300 -0.012 0.000 1.236 43 D CA -0.192 53.890 54.000 0.136 0.000 0.839 43 D CB 2.297 43.230 40.800 0.222 0.000 1.380 43 D HN 0.518 nan 8.370 nan 0.000 0.433 44 S N -0.398 115.261 115.700 -0.067 0.000 2.569 44 S HA 0.899 5.368 4.470 -0.002 0.000 0.280 44 S C -0.932 173.629 174.600 -0.066 0.000 1.111 44 S CA -0.388 57.717 58.200 -0.159 0.000 0.887 44 S CB 1.500 64.521 63.200 -0.298 0.000 1.095 44 S HN 0.760 nan 8.310 nan 0.000 0.476 45 S N 0.675 116.325 115.700 -0.084 0.000 2.688 45 S HA 0.912 5.381 4.470 -0.002 0.000 0.275 45 S C -0.711 173.859 174.600 -0.050 0.000 1.175 45 S CA -0.674 57.517 58.200 -0.016 0.000 0.818 45 S CB 0.913 64.081 63.200 -0.054 0.000 1.157 45 S HN 1.882 nan 8.310 nan 0.000 0.482 46 A N 0.391 123.185 122.820 -0.044 0.000 2.337 46 A HA 0.785 5.104 4.320 -0.002 0.000 0.331 46 A C 0.765 178.277 177.584 -0.120 0.000 1.137 46 A CA -0.797 51.188 52.037 -0.086 0.000 0.807 46 A CB 1.111 20.060 19.000 -0.084 0.000 1.250 46 A HN 1.007 nan 8.150 nan 0.000 0.468 47 V N 1.281 121.099 119.914 -0.159 0.000 2.323 47 V HA -0.073 4.046 4.120 -0.002 0.000 0.244 47 V C 1.687 177.633 176.094 -0.246 0.000 1.041 47 V CA 2.224 64.426 62.300 -0.163 0.000 1.025 47 V CB -0.548 31.181 31.823 -0.157 0.000 0.656 47 V HN 0.995 nan 8.190 nan 0.000 0.451 48 S N 0.884 116.326 115.700 -0.430 0.000 2.652 48 S HA 0.146 4.614 4.470 -0.002 0.000 0.270 48 S C 0.573 174.925 174.600 -0.414 0.000 1.243 48 S CA 0.040 57.841 58.200 -0.666 0.000 0.999 48 S CB 1.266 63.503 63.200 -1.605 0.000 0.973 48 S HN 0.548 nan 8.310 nan 0.000 0.544 49 D N -0.409 119.800 120.400 -0.319 0.000 2.340 49 D HA 0.008 4.647 4.640 -0.002 0.000 0.217 49 D C 0.671 177.021 176.300 0.083 0.000 1.081 49 D CA -0.179 53.780 54.000 -0.068 0.000 0.842 49 D CB -0.363 40.444 40.800 0.012 0.000 0.934 49 D HN 0.628 nan 8.370 nan 0.000 0.511 50 W N 1.340 122.640 121.300 -0.001 0.000 2.392 50 W HA 0.009 4.668 4.660 -0.002 0.000 0.279 50 W C 0.646 177.160 176.519 -0.008 0.000 1.225 50 W CA 0.600 57.939 57.345 -0.009 0.000 1.233 50 W CB -1.214 28.230 29.460 -0.025 0.000 1.122 50 W HN 0.194 nan 8.180 nan 0.000 0.561 51 N N -1.267 117.547 118.700 0.190 0.000 2.200 51 N HA 0.094 4.833 4.740 -0.002 0.000 0.224 51 N C -0.244 175.313 175.510 0.078 0.000 1.179 51 N CA -0.199 52.925 53.050 0.123 0.000 0.877 51 N CB 0.886 39.439 38.487 0.110 0.000 1.072 51 N HN -0.342 nan 8.380 nan 0.000 0.519 52 V N 1.082 121.035 119.914 0.066 0.000 2.681 52 V HA 0.010 4.129 4.120 -0.002 0.000 0.306 52 V C 1.594 177.704 176.094 0.028 0.000 1.077 52 V CA 1.465 63.788 62.300 0.037 0.000 1.224 52 V CB 0.060 31.902 31.823 0.033 0.000 0.879 52 V HN 0.662 nan 8.190 nan 0.000 0.494 53 G N 4.131 112.933 108.800 0.004 0.000 2.205 53 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.261 53 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.261 53 G C 0.336 175.237 174.900 0.002 0.000 0.980 53 G CA 0.302 45.399 45.100 -0.006 0.000 0.632 53 G HN 0.668 nan 8.290 nan 0.000 0.533 54 R N 1.623 122.136 120.500 0.023 0.000 2.441 54 R HA 0.439 4.778 4.340 -0.002 0.000 0.284 54 R C -1.941 174.381 176.300 0.037 0.000 1.070 54 R CA -1.299 54.823 56.100 0.037 0.000 1.047 54 R CB 0.874 31.210 30.300 0.059 0.000 1.016 54 R HN 0.216 nan 8.270 nan 0.000 0.477 55 P HA 0.153 nan 4.420 nan 0.000 0.274 55 P C -2.524 174.828 177.300 0.086 0.000 1.256 55 P CA -1.503 61.631 63.100 0.056 0.000 0.795 55 P CB -0.191 31.533 31.700 0.040 0.000 1.038 56 P HA -0.025 nan 4.420 nan 0.000 0.268 56 P C 0.191 177.542 177.300 0.086 0.000 1.208 56 P CA 0.386 63.552 63.100 0.111 0.000 0.777 56 P CB 0.054 31.817 31.700 0.106 0.000 0.875 57 D N 2.986 123.454 120.400 0.114 0.000 2.571 57 D HA -0.088 4.551 4.640 -0.002 0.000 0.231 57 D C -1.322 174.960 176.300 -0.030 0.000 1.133 57 D CA -0.817 53.228 54.000 0.075 0.000 0.862 57 D CB 0.519 41.414 40.800 0.157 0.000 1.179 57 D HN 0.146 nan 8.370 nan 0.000 0.474 58 P HA -0.142 nan 4.420 nan 0.000 0.217 58 P C 1.072 178.246 177.300 -0.210 0.000 1.148 58 P CA 1.397 64.430 63.100 -0.110 0.000 0.828 58 P CB 0.170 31.809 31.700 -0.102 0.000 0.783 59 R N -0.746 119.521 120.500 -0.389 0.000 2.115 59 R HA 0.034 4.372 4.340 -0.002 0.000 0.226 59 R C 2.281 178.204 176.300 -0.628 0.000 1.100 59 R CA 1.243 56.938 56.100 -0.676 0.000 0.980 59 R CB -0.879 28.677 30.300 -1.241 0.000 0.875 59 R HN 0.155 nan 8.270 nan 0.000 0.445 60 A N 0.738 123.338 122.820 -0.366 0.000 1.873 60 A HA -0.088 4.231 4.320 -0.002 0.000 0.215 60 A C 2.322 179.911 177.584 0.009 0.000 1.186 60 A CA 1.172 53.227 52.037 0.031 0.000 0.616 60 A CB -0.518 18.602 19.000 0.200 0.000 0.823 60 A HN 0.097 nan 8.150 nan 0.000 0.442 61 V N -0.372 119.525 119.914 -0.028 0.000 2.332 61 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 61 V C 2.834 178.902 176.094 -0.042 0.000 1.055 61 V CA 2.385 64.675 62.300 -0.017 0.000 1.038 61 V CB -0.713 31.100 31.823 -0.017 0.000 0.651 61 V HN 0.655 nan 8.190 nan 0.000 0.450 62 S N -1.425 114.221 115.700 -0.090 0.000 2.368 62 S HA -0.256 4.213 4.470 -0.002 0.000 0.225 62 S C 2.134 176.680 174.600 -0.091 0.000 1.030 62 S CA 1.846 59.987 58.200 -0.099 0.000 0.999 62 S CB -0.622 62.500 63.200 -0.131 0.000 0.844 62 S HN 0.735 nan 8.310 nan 0.000 0.459 63 C N 1.288 120.544 119.300 -0.074 0.000 2.432 63 C HA 0.020 4.479 4.460 -0.002 0.000 0.277 63 C C 2.498 177.466 174.990 -0.037 0.000 1.249 63 C CA 1.008 60.006 59.018 -0.032 0.000 1.725 63 C CB -1.707 26.083 27.740 0.084 0.000 2.028 63 C HN 0.676 nan 8.230 nan 0.000 0.477 64 L N 0.558 121.792 121.223 0.019 0.000 2.083 64 L HA -0.135 4.203 4.340 -0.002 0.000 0.209 64 L C 3.033 179.903 176.870 -0.000 0.000 1.083 64 L CA 2.004 56.871 54.840 0.045 0.000 0.752 64 L CB -0.826 41.286 42.059 0.087 0.000 0.899 64 L HN 0.425 nan 8.230 nan 0.000 0.433 65 R N 0.772 121.252 120.500 -0.032 0.000 2.096 65 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 65 R C 1.858 178.096 176.300 -0.104 0.000 1.127 65 R CA 1.755 57.825 56.100 -0.049 0.000 0.968 65 R CB -0.300 29.971 30.300 -0.049 0.000 0.861 65 R HN 0.510 nan 8.270 nan 0.000 0.440 66 N N -0.694 117.900 118.700 -0.177 0.000 2.348 66 N HA -0.167 4.572 4.740 -0.002 0.000 0.185 66 N C 0.683 175.909 175.510 -0.472 0.000 1.019 66 N CA 0.766 53.621 53.050 -0.324 0.000 0.880 66 N CB -0.026 38.207 38.487 -0.422 0.000 0.965 66 N HN 0.346 nan 8.380 nan 0.000 0.437 67 H N -0.959 117.995 119.070 -0.194 0.000 2.542 67 H HA 0.204 4.759 4.556 -0.002 0.000 0.283 67 H C 1.140 176.431 175.328 -0.061 0.000 1.059 67 H CA 0.432 56.383 56.048 -0.162 0.000 1.162 67 H CB 0.690 30.258 29.762 -0.323 0.000 1.539 67 H HN 0.261 nan 8.280 nan 0.000 0.543 68 G N 1.660 110.464 108.800 0.007 0.000 2.160 68 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.251 68 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.251 68 G C 0.093 175.015 174.900 0.036 0.000 1.008 68 G CA 0.318 45.426 45.100 0.014 0.000 0.724 68 G HN 0.356 nan 8.290 nan 0.000 0.514 69 I N 0.484 121.086 120.570 0.053 0.000 2.646 69 I HA 0.701 4.869 4.170 -0.002 0.000 0.299 69 I C 0.388 176.534 176.117 0.049 0.000 1.036 69 I CA -0.465 60.874 61.300 0.066 0.000 1.074 69 I CB 2.360 40.432 38.000 0.120 0.000 1.258 69 I HN 0.365 nan 8.210 nan 0.000 0.430 70 S N 1.984 117.712 115.700 0.046 0.000 2.607 70 S HA 0.705 5.173 4.470 -0.002 0.000 0.273 70 S C -0.836 173.794 174.600 0.050 0.000 1.148 70 S CA -0.718 57.507 58.200 0.042 0.000 0.833 70 S CB 2.263 65.481 63.200 0.030 0.000 1.130 70 S HN 0.628 nan 8.310 nan 0.000 0.470 71 T N -0.521 114.067 114.554 0.057 0.000 2.909 71 T HA 0.692 5.041 4.350 -0.002 0.000 0.299 71 T C 0.387 175.137 174.700 0.083 0.000 1.073 71 T CA -0.040 62.105 62.100 0.075 0.000 0.999 71 T CB 1.445 70.365 68.868 0.087 0.000 1.098 71 T HN 1.270 nan 8.240 nan 0.000 0.477 72 A N 2.463 125.339 122.820 0.094 0.000 2.345 72 A HA 0.264 4.583 4.320 -0.002 0.000 0.225 72 A C 0.595 178.235 177.584 0.095 0.000 1.243 72 A CA 0.138 52.223 52.037 0.079 0.000 0.875 72 A CB -0.858 18.180 19.000 0.064 0.000 0.929 72 A HN 0.927 nan 8.150 nan 0.000 0.502 73 H N 1.363 120.457 119.070 0.039 0.000 2.897 73 H HA 0.331 4.886 4.556 -0.002 0.000 0.347 73 H C -0.161 175.189 175.328 0.036 0.000 1.068 73 H CA 1.093 57.165 56.048 0.040 0.000 1.426 73 H CB 0.370 30.156 29.762 0.039 0.000 1.410 73 H HN 0.225 nan 8.280 nan 0.000 0.597 74 K N 3.286 123.364 120.400 -0.536 0.000 2.270 74 K HA 0.567 4.886 4.320 -0.002 0.000 0.255 74 K C -0.656 175.647 176.600 -0.495 0.000 0.936 74 K CA -0.991 55.098 56.287 -0.330 0.000 0.809 74 K CB 2.061 34.454 32.500 -0.179 0.000 1.131 74 K HN 0.706 nan 8.250 nan 0.000 0.427 75 A N 2.969 125.725 122.820 -0.108 0.000 2.540 75 A HA 0.119 4.437 4.320 -0.002 0.000 0.239 75 A C -0.002 177.575 177.584 -0.011 0.000 1.061 75 A CA 0.243 52.306 52.037 0.044 0.000 0.758 75 A CB -0.072 18.979 19.000 0.085 0.000 0.991 75 A HN 0.900 nan 8.150 nan 0.000 0.502 76 R N 1.719 122.253 120.500 0.057 0.000 2.771 76 R HA 0.589 4.928 4.340 -0.002 0.000 0.274 76 R C -0.630 175.687 176.300 0.028 0.000 0.987 76 R CA -0.814 55.304 56.100 0.030 0.000 0.908 76 R CB 1.112 31.429 30.300 0.028 0.000 1.213 76 R HN 0.730 nan 8.270 nan 0.000 0.468 77 Q N 2.184 121.989 119.800 0.007 0.000 2.299 77 Q HA 0.263 4.601 4.340 -0.002 0.000 0.246 77 Q C -0.284 175.713 176.000 -0.004 0.000 0.935 77 Q CA -0.685 55.109 55.803 -0.016 0.000 0.887 77 Q CB 1.186 29.910 28.738 -0.024 0.000 1.223 77 Q HN 0.669 nan 8.270 nan 0.000 0.439 78 I N 2.451 123.006 120.570 -0.025 0.000 2.836 78 I HA 0.063 4.232 4.170 -0.002 0.000 0.285 78 I C -0.056 176.087 176.117 0.045 0.000 1.174 78 I CA 0.419 61.701 61.300 -0.030 0.000 1.405 78 I CB 0.744 38.685 38.000 -0.098 0.000 1.385 78 I HN 0.852 nan 8.210 nan 0.000 0.594 79 T N 2.577 117.175 114.554 0.074 0.000 2.888 79 T HA 0.400 4.749 4.350 -0.002 0.000 0.288 79 T C 0.644 175.495 174.700 0.252 0.000 1.063 79 T CA -0.930 61.249 62.100 0.132 0.000 1.010 79 T CB 1.663 70.587 68.868 0.093 0.000 1.214 79 T HN 0.595 nan 8.240 nan 0.000 0.533 80 K N 0.224 120.755 120.400 0.219 0.000 2.097 80 K HA -0.114 4.204 4.320 -0.002 0.000 0.206 80 K C 1.957 178.712 176.600 0.259 0.000 1.049 80 K CA 1.602 58.041 56.287 0.254 0.000 0.933 80 K CB -0.195 32.365 32.500 0.101 0.000 0.717 80 K HN 0.611 nan 8.250 nan 0.000 0.442 81 E N 1.189 121.485 120.200 0.160 0.000 2.160 81 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 81 E C 1.571 178.251 176.600 0.133 0.000 0.991 81 E CA 1.268 57.737 56.400 0.116 0.000 0.810 81 E CB -0.130 29.614 29.700 0.074 0.000 0.742 81 E HN 0.234 nan 8.360 nan 0.000 0.466 82 D N -0.380 120.113 120.400 0.155 0.000 2.117 82 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 82 D C 1.598 177.964 176.300 0.111 0.000 0.987 82 D CA 0.892 54.992 54.000 0.168 0.000 0.829 82 D CB -0.231 40.564 40.800 -0.008 0.000 0.961 82 D HN 0.222 nan 8.370 nan 0.000 0.460 83 F N 1.239 121.250 119.950 0.101 0.000 2.293 83 F HA -0.059 4.467 4.527 -0.002 0.000 0.300 83 F C 2.444 178.266 175.800 0.037 0.000 1.086 83 F CA 0.790 58.824 58.000 0.057 0.000 1.375 83 F CB -0.257 38.755 39.000 0.019 0.000 1.045 83 F HN -0.074 nan 8.300 nan 0.000 0.516 84 A N -0.910 122.026 122.820 0.193 0.000 1.975 84 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 84 A C 2.170 179.763 177.584 0.016 0.000 1.170 84 A CA 1.688 53.775 52.037 0.084 0.000 0.656 84 A CB -0.918 18.118 19.000 0.059 0.000 0.821 84 A HN 0.279 nan 8.150 nan 0.000 0.449 85 T N -0.542 114.003 114.554 -0.014 0.000 2.814 85 T HA 0.183 4.532 4.350 -0.002 0.000 0.254 85 T C 0.191 174.741 174.700 -0.249 0.000 1.037 85 T CA 0.511 62.506 62.100 -0.175 0.000 1.143 85 T CB -0.257 68.430 68.868 -0.302 0.000 0.866 85 T HN 0.259 nan 8.240 nan 0.000 0.431 86 F N 2.192 122.106 119.950 -0.061 0.000 2.396 86 F HA 0.251 4.776 4.527 -0.002 0.000 0.343 86 F C 1.316 177.063 175.800 -0.089 0.000 1.104 86 F CA -0.855 57.103 58.000 -0.071 0.000 1.161 86 F CB 0.738 39.672 39.000 -0.110 0.000 1.146 86 F HN -0.012 nan 8.300 nan 0.000 0.522 87 D N 1.337 121.798 120.400 0.103 0.000 2.123 87 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 87 D C -0.331 175.810 176.300 -0.264 0.000 0.976 87 D CA 1.755 55.705 54.000 -0.084 0.000 0.831 87 D CB -0.015 40.765 40.800 -0.033 0.000 0.974 87 D HN 0.327 nan 8.370 nan 0.000 0.469 88 Y N -0.478 119.866 120.300 0.074 0.000 2.391 88 Y HA 0.449 4.998 4.550 -0.002 0.000 0.341 88 Y C -0.091 175.679 175.900 -0.217 0.000 0.965 88 Y CA -0.668 57.408 58.100 -0.040 0.000 1.067 88 Y CB 1.988 40.440 38.460 -0.013 0.000 1.199 88 Y HN -0.293 nan 8.280 nan 0.000 0.450 89 I N 5.652 126.161 120.570 -0.100 0.000 2.390 89 I HA 0.325 4.494 4.170 -0.002 0.000 0.283 89 I C -1.117 174.860 176.117 -0.233 0.000 1.016 89 I CA -0.472 60.670 61.300 -0.265 0.000 1.151 89 I CB 0.933 38.776 38.000 -0.261 0.000 1.293 89 I HN 0.395 nan 8.210 nan 0.000 0.458 90 L N 6.772 127.764 121.223 -0.385 0.000 2.280 90 L HA 0.487 4.826 4.340 -0.002 0.000 0.287 90 L C 0.069 176.840 176.870 -0.164 0.000 1.023 90 L CA -0.643 54.017 54.840 -0.299 0.000 0.819 90 L CB 1.176 42.918 42.059 -0.527 0.000 1.212 90 L HN 0.682 nan 8.230 nan 0.000 0.420 91 C N 1.765 121.014 119.300 -0.085 0.000 2.407 91 C HA 0.582 5.041 4.460 -0.002 0.000 0.366 91 C C 1.372 176.346 174.990 -0.026 0.000 1.213 91 C CA -0.862 58.124 59.018 -0.055 0.000 2.011 91 C CB 1.606 29.316 27.740 -0.051 0.000 2.306 91 C HN 0.817 nan 8.230 nan 0.000 0.527 92 M N 1.616 121.200 119.600 -0.027 0.000 2.325 92 M HA 0.187 4.666 4.480 -0.002 0.000 0.265 92 M C 0.335 176.624 176.300 -0.017 0.000 1.094 92 M CA 1.144 56.430 55.300 -0.024 0.000 1.161 92 M CB -1.296 31.284 32.600 -0.034 0.000 1.358 92 M HN 1.005 nan 8.290 nan 0.000 0.446 93 D N -0.866 119.524 120.400 -0.016 0.000 2.614 93 D HA 0.148 4.787 4.640 -0.002 0.000 0.264 93 D C 0.629 176.926 176.300 -0.006 0.000 1.092 93 D CA -0.473 53.522 54.000 -0.008 0.000 1.071 93 D CB 0.596 41.394 40.800 -0.004 0.000 1.443 93 D HN -0.016 nan 8.370 nan 0.000 0.528 94 E N 0.304 120.503 120.200 -0.001 0.000 2.208 94 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 94 E C 1.299 177.900 176.600 0.002 0.000 0.988 94 E CA 1.606 58.006 56.400 0.000 0.000 0.828 94 E CB -0.619 29.082 29.700 0.002 0.000 0.763 94 E HN 0.434 nan 8.360 nan 0.000 0.478 95 S N 1.218 116.920 115.700 0.003 0.000 2.383 95 S HA -0.138 4.331 4.470 -0.002 0.000 0.227 95 S C 1.769 176.365 174.600 -0.006 0.000 1.026 95 S CA 1.079 59.281 58.200 0.003 0.000 0.981 95 S CB -0.789 62.417 63.200 0.010 0.000 0.818 95 S HN 0.400 nan 8.310 nan 0.000 0.472 96 N N 1.769 120.462 118.700 -0.013 0.000 2.104 96 N HA -0.062 4.677 4.740 -0.002 0.000 0.190 96 N C 1.709 177.216 175.510 -0.005 0.000 1.024 96 N CA 1.186 54.224 53.050 -0.020 0.000 0.853 96 N CB -0.379 38.089 38.487 -0.031 0.000 1.008 96 N HN 0.228 nan 8.380 nan 0.000 0.424 97 L N 1.783 123.005 121.223 -0.001 0.000 2.017 97 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 97 L C 2.366 179.246 176.870 0.016 0.000 1.073 97 L CA 1.562 56.407 54.840 0.009 0.000 0.745 97 L CB -0.468 41.594 42.059 0.006 0.000 0.894 97 L HN 0.070 nan 8.230 nan 0.000 0.432 98 R N -0.686 119.819 120.500 0.009 0.000 2.073 98 R HA -0.173 4.166 4.340 -0.002 0.000 0.234 98 R C 1.931 178.235 176.300 0.007 0.000 1.134 98 R CA 1.873 57.976 56.100 0.006 0.000 0.952 98 R CB -0.440 29.862 30.300 0.003 0.000 0.850 98 R HN 0.390 nan 8.270 nan 0.000 0.433 99 D N 0.665 121.069 120.400 0.007 0.000 2.149 99 D HA -0.176 4.463 4.640 -0.002 0.000 0.198 99 D C 1.986 178.310 176.300 0.040 0.000 0.990 99 D CA 1.209 55.214 54.000 0.008 0.000 0.839 99 D CB -0.077 40.718 40.800 -0.009 0.000 0.948 99 D HN 0.319 nan 8.370 nan 0.000 0.460 100 L N 0.543 121.810 121.223 0.074 0.000 2.095 100 L HA -0.086 4.253 4.340 -0.002 0.000 0.204 100 L C 2.161 179.109 176.870 0.130 0.000 1.080 100 L CA 0.616 55.569 54.840 0.188 0.000 0.759 100 L CB -0.299 41.866 42.059 0.177 0.000 0.914 100 L HN -0.066 nan 8.230 nan 0.000 0.439 101 N N 0.109 118.845 118.700 0.059 0.000 2.104 101 N HA -0.212 4.526 4.740 -0.002 0.000 0.190 101 N C 1.892 177.371 175.510 -0.051 0.000 1.024 101 N CA 1.108 54.163 53.050 0.009 0.000 0.853 101 N CB -0.295 38.197 38.487 0.009 0.000 1.008 101 N HN 0.257 nan 8.380 nan 0.000 0.424 102 R N 1.591 122.064 120.500 -0.045 0.000 2.080 102 R HA -0.077 4.262 4.340 -0.002 0.000 0.236 102 R C 1.716 177.938 176.300 -0.131 0.000 1.137 102 R CA 1.443 57.502 56.100 -0.067 0.000 0.943 102 R CB -0.047 30.228 30.300 -0.042 0.000 0.846 102 R HN 0.175 nan 8.270 nan 0.000 0.431 103 K N 0.361 120.665 120.400 -0.160 0.000 2.147 103 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 103 K C 2.165 178.383 176.600 -0.637 0.000 1.049 103 K CA 1.710 57.811 56.287 -0.310 0.000 0.936 103 K CB -0.112 32.265 32.500 -0.204 0.000 0.722 103 K HN 0.331 nan 8.250 nan 0.000 0.446 104 S N 1.378 116.682 115.700 -0.660 0.000 2.382 104 S HA -0.138 4.331 4.470 -0.002 0.000 0.228 104 S C 1.690 176.095 174.600 -0.324 0.000 1.027 104 S CA 1.178 59.004 58.200 -0.624 0.000 0.991 104 S CB -0.304 62.751 63.200 -0.242 0.000 0.823 104 S HN 0.226 nan 8.310 nan 0.000 0.469 105 N N 1.984 120.554 118.700 -0.216 0.000 2.244 105 N HA -0.034 4.705 4.740 -0.002 0.000 0.183 105 N C 1.311 176.739 175.510 -0.136 0.000 1.016 105 N CA 1.044 54.012 53.050 -0.137 0.000 0.866 105 N CB -0.397 38.033 38.487 -0.094 0.000 0.980 105 N HN 0.679 nan 8.380 nan 0.000 0.430 106 Q N 0.774 120.472 119.800 -0.171 0.000 2.228 106 Q HA 0.137 4.476 4.340 -0.002 0.000 0.211 106 Q C -0.249 175.665 176.000 -0.144 0.000 0.890 106 Q CA -0.149 55.573 55.803 -0.135 0.000 0.953 106 Q CB 0.393 29.059 28.738 -0.119 0.000 1.053 106 Q HN 0.163 nan 8.270 nan 0.000 0.471 107 V N -4.132 115.681 119.914 -0.169 0.000 2.876 107 V HA 0.342 4.460 4.120 -0.002 0.000 0.312 107 V C 0.636 176.683 176.094 -0.079 0.000 1.085 107 V CA -1.052 61.172 62.300 -0.127 0.000 0.945 107 V CB 2.169 33.889 31.823 -0.171 0.000 1.017 107 V HN -0.046 nan 8.190 nan 0.000 0.428 108 K N 1.244 121.619 120.400 -0.042 0.000 2.001 108 K HA 0.045 4.363 4.320 -0.002 0.000 0.208 108 K C 0.337 176.924 176.600 -0.021 0.000 1.048 108 K CA 1.396 57.666 56.287 -0.028 0.000 0.932 108 K CB -0.068 32.422 32.500 -0.017 0.000 0.715 108 K HN 0.765 nan 8.250 nan 0.000 0.437 109 N N -0.121 118.575 118.700 -0.006 0.000 2.405 109 N HA 0.156 4.895 4.740 -0.002 0.000 0.299 109 N C -1.235 174.290 175.510 0.025 0.000 1.075 109 N CA -0.349 52.703 53.050 0.004 0.000 0.884 109 N CB 1.984 40.476 38.487 0.009 0.000 1.194 109 N HN 0.047 nan 8.380 nan 0.000 0.491 110 C N 2.432 121.747 119.300 0.025 0.000 3.078 110 C HA 0.247 4.706 4.460 -0.002 0.000 0.320 110 C C 1.216 176.230 174.990 0.040 0.000 1.039 110 C CA -0.706 58.350 59.018 0.063 0.000 1.386 110 C CB -0.476 27.287 27.740 0.037 0.000 1.836 110 C HN 0.838 nan 8.230 nan 0.000 0.514 111 K N 2.735 123.157 120.400 0.036 0.000 2.361 111 K HA 0.219 4.538 4.320 -0.002 0.000 0.196 111 K C 0.886 177.470 176.600 -0.027 0.000 1.039 111 K CA 0.424 56.707 56.287 -0.007 0.000 1.001 111 K CB 0.233 32.721 32.500 -0.021 0.000 0.795 111 K HN 0.761 nan 8.250 nan 0.000 0.495 112 A N 2.183 125.018 122.820 0.024 0.000 2.454 112 A HA 0.082 4.400 4.320 -0.002 0.000 0.260 112 A C -0.521 177.042 177.584 -0.035 0.000 1.106 112 A CA -0.013 52.022 52.037 -0.005 0.000 0.780 112 A CB 0.136 19.172 19.000 0.059 0.000 1.044 112 A HN 0.242 nan 8.150 nan 0.000 0.498 113 K N 3.066 123.376 120.400 -0.151 0.000 2.310 113 K HA 0.436 4.754 4.320 -0.002 0.000 0.290 113 K C -1.001 175.604 176.600 0.008 0.000 1.077 113 K CA 0.084 56.307 56.287 -0.107 0.000 0.922 113 K CB 0.121 32.458 32.500 -0.271 0.000 1.057 113 K HN 0.663 nan 8.250 nan 0.000 0.479 114 I N 4.436 125.033 120.570 0.045 0.000 2.330 114 I HA 0.253 4.422 4.170 -0.002 0.000 0.289 114 I C -0.282 175.870 176.117 0.059 0.000 1.001 114 I CA -0.374 60.954 61.300 0.048 0.000 1.193 114 I CB 1.400 39.442 38.000 0.070 0.000 1.345 114 I HN 0.613 nan 8.210 nan 0.000 0.461 115 E N 5.525 125.758 120.200 0.056 0.000 2.408 115 E HA 0.512 4.861 4.350 -0.002 0.000 0.275 115 E C -1.255 175.367 176.600 0.037 0.000 0.935 115 E CA -0.992 55.451 56.400 0.071 0.000 0.775 115 E CB 2.881 32.684 29.700 0.172 0.000 1.277 115 E HN 0.397 nan 8.360 nan 0.000 0.455 116 L N 2.531 123.772 121.223 0.030 0.000 2.367 116 L HA 0.052 4.391 4.340 -0.002 0.000 0.275 116 L C 1.289 178.201 176.870 0.070 0.000 1.129 116 L CA -0.123 54.731 54.840 0.022 0.000 0.839 116 L CB 0.445 42.507 42.059 0.006 0.000 1.133 116 L HN 0.568 nan 8.230 nan 0.000 0.453 117 L N 3.859 125.110 121.223 0.048 0.000 2.079 117 L HA -0.075 4.264 4.340 -0.002 0.000 0.210 117 L C 2.104 179.066 176.870 0.154 0.000 1.081 117 L CA 2.146 57.034 54.840 0.081 0.000 0.752 117 L CB -0.780 41.291 42.059 0.020 0.000 0.896 117 L HN 0.750 nan 8.230 nan 0.000 0.433 118 G N -1.514 107.329 108.800 0.071 0.000 2.535 118 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 118 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 118 G C 1.552 176.474 174.900 0.037 0.000 1.122 118 G CA 0.858 45.989 45.100 0.051 0.000 0.769 118 G HN 0.612 nan 8.290 nan 0.000 0.549 119 S N -0.535 115.170 115.700 0.008 0.000 2.507 119 S HA -0.035 4.434 4.470 -0.002 0.000 0.235 119 S C 1.737 176.193 174.600 -0.239 0.000 0.988 119 S CA 0.500 58.623 58.200 -0.128 0.000 0.944 119 S CB -0.470 62.611 63.200 -0.199 0.000 0.762 119 S HN 0.450 nan 8.310 nan 0.000 0.526 120 Y N 1.364 121.676 120.300 0.021 0.000 2.482 120 Y HA 0.343 4.892 4.550 -0.002 0.000 0.270 120 Y C 0.799 176.719 175.900 0.033 0.000 1.152 120 Y CA -0.695 57.433 58.100 0.046 0.000 1.292 120 Y CB -0.144 38.365 38.460 0.083 0.000 1.070 120 Y HN 0.239 nan 8.280 nan 0.000 0.528 121 D N 2.257 122.731 120.400 0.123 0.000 2.382 121 D HA -0.000 4.638 4.640 -0.002 0.000 0.259 121 D C -1.540 174.791 176.300 0.052 0.000 1.224 121 D CA -1.944 52.101 54.000 0.075 0.000 0.894 121 D CB 1.193 42.017 40.800 0.040 0.000 1.127 121 D HN 0.070 nan 8.370 nan 0.000 0.487 122 P HA -0.132 nan 4.420 nan 0.000 0.225 122 P C 0.573 177.887 177.300 0.023 0.000 1.148 122 P CA 0.963 64.085 63.100 0.037 0.000 0.779 122 P CB 0.304 32.028 31.700 0.040 0.000 0.780 123 Q N -0.431 119.381 119.800 0.020 0.000 2.360 123 Q HA 0.098 4.436 4.340 -0.002 0.000 0.202 123 Q C 0.226 176.231 176.000 0.010 0.000 0.915 123 Q CA -0.014 55.797 55.803 0.014 0.000 0.943 123 Q CB -0.016 28.730 28.738 0.013 0.000 1.064 123 Q HN 0.150 nan 8.270 nan 0.000 0.511 124 K N -0.034 120.371 120.400 0.009 0.000 3.339 124 K HA -0.191 4.128 4.320 -0.002 0.000 0.299 124 K C -0.809 175.791 176.600 0.001 0.000 1.270 124 K CA 0.466 56.755 56.287 0.002 0.000 0.875 124 K CB -1.343 31.156 32.500 -0.001 0.000 1.298 124 K HN 0.336 nan 8.250 nan 0.000 0.485 125 Q N 1.075 120.877 119.800 0.004 0.000 2.472 125 Q HA 0.135 4.474 4.340 -0.002 0.000 0.227 125 Q C 0.940 176.941 176.000 0.001 0.000 1.156 125 Q CA -0.354 55.450 55.803 0.002 0.000 0.924 125 Q CB 0.620 29.360 28.738 0.002 0.000 1.354 125 Q HN 0.143 nan 8.270 nan 0.000 0.525 126 L N 2.132 123.353 121.223 -0.003 0.000 2.131 126 L HA -0.055 4.284 4.340 -0.002 0.000 0.210 126 L C 0.409 177.277 176.870 -0.003 0.000 1.092 126 L CA 1.421 56.258 54.840 -0.005 0.000 0.759 126 L CB 0.334 42.387 42.059 -0.010 0.000 0.903 126 L HN 0.543 nan 8.230 nan 0.000 0.435 127 I N 0.055 120.623 120.570 -0.004 0.000 2.404 127 I HA 0.220 4.389 4.170 -0.002 0.000 0.293 127 I C -0.176 175.935 176.117 -0.011 0.000 0.992 127 I CA -0.593 60.704 61.300 -0.006 0.000 1.149 127 I CB 1.372 39.370 38.000 -0.003 0.000 1.315 127 I HN -0.144 nan 8.210 nan 0.000 0.446 128 I N 5.799 126.358 120.570 -0.017 0.000 2.306 128 I HA 0.186 4.354 4.170 -0.002 0.000 0.288 128 I C 0.493 176.589 176.117 -0.034 0.000 1.036 128 I CA -0.541 60.740 61.300 -0.031 0.000 1.221 128 I CB 0.662 38.637 38.000 -0.042 0.000 1.385 128 I HN 0.398 nan 8.210 nan 0.000 0.472 129 E N 4.283 124.462 120.200 -0.034 0.000 2.343 129 E HA 0.055 4.404 4.350 -0.002 0.000 0.269 129 E C -0.451 176.117 176.600 -0.052 0.000 1.047 129 E CA -0.487 55.898 56.400 -0.026 0.000 0.874 129 E CB 1.079 30.772 29.700 -0.012 0.000 1.033 129 E HN 0.383 nan 8.360 nan 0.000 0.409 130 D N 3.595 123.981 120.400 -0.024 0.000 2.426 130 D HA -0.035 4.604 4.640 -0.002 0.000 0.261 130 D C -1.442 174.821 176.300 -0.062 0.000 1.245 130 D CA -1.050 52.934 54.000 -0.026 0.000 0.917 130 D CB 0.602 41.433 40.800 0.051 0.000 1.123 130 D HN 0.122 nan 8.370 nan 0.000 0.508 131 P HA -0.058 nan 4.420 nan 0.000 0.255 131 P C 1.169 178.329 177.300 -0.234 0.000 1.248 131 P CA 0.008 62.866 63.100 -0.404 0.000 0.807 131 P CB -0.007 31.041 31.700 -1.086 0.000 1.150 132 Y N 0.866 121.059 120.300 -0.179 0.000 2.151 132 Y HA -0.240 4.309 4.550 -0.002 0.000 0.284 132 Y C 1.309 177.086 175.900 -0.206 0.000 1.166 132 Y CA 1.841 59.853 58.100 -0.146 0.000 1.163 132 Y CB -0.605 37.672 38.460 -0.306 0.000 0.974 132 Y HN -0.147 nan 8.280 nan 0.000 0.511 133 Y N 0.055 120.439 120.300 0.140 0.000 2.470 133 Y HA 0.288 4.837 4.550 -0.002 0.000 0.284 133 Y C 1.289 177.211 175.900 0.036 0.000 1.188 133 Y CA -0.102 58.040 58.100 0.070 0.000 1.269 133 Y CB -0.293 38.248 38.460 0.134 0.000 1.094 133 Y HN 0.064 nan 8.280 nan 0.000 0.518 134 G N -0.261 108.618 108.800 0.130 0.000 2.736 134 G HA2 0.267 4.226 3.960 -0.002 0.000 0.229 134 G HA3 0.267 4.226 3.960 -0.002 0.000 0.229 134 G C -0.197 174.786 174.900 0.138 0.000 1.380 134 G CA -0.886 44.283 45.100 0.115 0.000 1.040 134 G HN 0.098 nan 8.290 nan 0.000 0.568 135 N N -0.090 118.697 118.700 0.144 0.000 2.563 135 N HA 0.173 4.911 4.740 -0.002 0.000 0.288 135 N C 0.425 176.071 175.510 0.227 0.000 1.246 135 N CA -0.044 53.086 53.050 0.132 0.000 0.946 135 N CB 1.198 39.732 38.487 0.079 0.000 1.213 135 N HN 0.528 nan 8.380 nan 0.000 0.578 136 D N 0.147 120.615 120.400 0.114 0.000 2.158 136 D HA -0.226 4.413 4.640 -0.002 0.000 0.197 136 D C 1.581 177.981 176.300 0.166 0.000 0.995 136 D CA 2.000 56.060 54.000 0.100 0.000 0.846 136 D CB -0.592 40.207 40.800 -0.003 0.000 0.941 136 D HN 0.509 nan 8.370 nan 0.000 0.456 137 S N -0.085 115.685 115.700 0.117 0.000 2.402 137 S HA -0.171 4.298 4.470 -0.002 0.000 0.229 137 S C 1.551 176.218 174.600 0.112 0.000 1.021 137 S CA 1.062 59.322 58.200 0.100 0.000 0.974 137 S CB -0.278 62.960 63.200 0.063 0.000 0.800 137 S HN 0.135 nan 8.310 nan 0.000 0.484 138 D N 1.047 121.519 120.400 0.121 0.000 2.144 138 D HA 0.000 4.639 4.640 -0.002 0.000 0.200 138 D C 1.495 177.793 176.300 -0.003 0.000 0.978 138 D CA 0.932 54.956 54.000 0.040 0.000 0.833 138 D CB -0.367 40.430 40.800 -0.005 0.000 0.961 138 D HN 0.427 nan 8.370 nan 0.000 0.470 139 F N 1.218 121.186 119.950 0.029 0.000 2.171 139 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 139 F C 2.494 178.340 175.800 0.078 0.000 1.090 139 F CA 0.946 58.972 58.000 0.043 0.000 1.293 139 F CB -0.256 38.758 39.000 0.023 0.000 1.013 139 F HN -0.099 nan 8.300 nan 0.000 0.486 140 E N 0.444 120.785 120.200 0.234 0.000 2.106 140 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 140 E C 2.128 178.833 176.600 0.175 0.000 0.984 140 E CA 1.092 57.612 56.400 0.201 0.000 0.806 140 E CB -0.423 29.365 29.700 0.148 0.000 0.750 140 E HN 0.146 nan 8.360 nan 0.000 0.458 141 V N -0.048 119.931 119.914 0.107 0.000 2.287 141 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 141 V C 2.392 178.511 176.094 0.042 0.000 1.053 141 V CA 1.662 64.000 62.300 0.063 0.000 1.027 141 V CB -0.507 31.334 31.823 0.030 0.000 0.646 141 V HN 0.207 nan 8.190 nan 0.000 0.447 142 V N -0.916 119.010 119.914 0.020 0.000 2.332 142 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 142 V C 2.190 178.291 176.094 0.010 0.000 1.055 142 V CA 2.561 64.850 62.300 -0.017 0.000 1.038 142 V CB -0.794 30.976 31.823 -0.088 0.000 0.651 142 V HN 0.680 nan 8.190 nan 0.000 0.450 143 Y N 0.750 121.030 120.300 -0.033 0.000 2.128 143 Y HA -0.275 4.274 4.550 -0.002 0.000 0.284 143 Y C 2.736 178.575 175.900 -0.101 0.000 1.154 143 Y CA 2.011 60.070 58.100 -0.068 0.000 1.149 143 Y CB -0.161 38.268 38.460 -0.051 0.000 0.976 143 Y HN 0.192 nan 8.280 nan 0.000 0.505 144 Q N 0.400 120.230 119.800 0.049 0.000 2.119 144 Q HA -0.212 4.127 4.340 -0.002 0.000 0.201 144 Q C 2.225 178.163 176.000 -0.103 0.000 0.972 144 Q CA 1.846 57.631 55.803 -0.031 0.000 0.847 144 Q CB -0.426 28.354 28.738 0.070 0.000 0.903 144 Q HN 0.690 nan 8.270 nan 0.000 0.433 145 Q N -0.540 119.217 119.800 -0.071 0.000 2.050 145 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 145 Q C 2.416 178.347 176.000 -0.115 0.000 0.980 145 Q CA 1.568 57.330 55.803 -0.069 0.000 0.840 145 Q CB -0.174 28.535 28.738 -0.048 0.000 0.898 145 Q HN 0.395 nan 8.270 nan 0.000 0.424 146 C N 0.348 119.539 119.300 -0.181 0.000 2.413 146 C HA -0.160 4.298 4.460 -0.002 0.000 0.276 146 C C 2.618 177.446 174.990 -0.271 0.000 1.236 146 C CA 0.517 59.391 59.018 -0.241 0.000 1.735 146 C CB -1.064 26.487 27.740 -0.315 0.000 2.031 146 C HN 0.507 nan 8.230 nan 0.000 0.474 147 L N 1.375 122.362 121.223 -0.393 0.000 2.017 147 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 147 L C 2.679 179.450 176.870 -0.164 0.000 1.073 147 L CA 1.829 56.456 54.840 -0.354 0.000 0.745 147 L CB -0.800 40.965 42.059 -0.489 0.000 0.894 147 L HN 0.255 nan 8.230 nan 0.000 0.432 148 R N -1.318 119.112 120.500 -0.116 0.000 2.083 148 R HA -0.184 4.154 4.340 -0.002 0.000 0.237 148 R C 2.311 178.615 176.300 0.006 0.000 1.137 148 R CA 1.800 57.876 56.100 -0.039 0.000 0.951 148 R CB -1.060 29.229 30.300 -0.019 0.000 0.851 148 R HN 0.467 nan 8.270 nan 0.000 0.434 149 C N -0.298 119.004 119.300 0.004 0.000 2.446 149 C HA -0.097 4.362 4.460 -0.002 0.000 0.277 149 C C 2.970 178.003 174.990 0.071 0.000 1.275 149 C CA 0.097 59.156 59.018 0.069 0.000 1.727 149 C CB -0.806 26.965 27.740 0.051 0.000 2.010 149 C HN 0.620 nan 8.230 nan 0.000 0.486 150 C N 0.788 120.110 119.300 0.037 0.000 2.429 150 C HA -0.118 4.341 4.460 -0.002 0.000 0.277 150 C C 2.688 177.783 174.990 0.175 0.000 1.262 150 C CA 1.054 60.172 59.018 0.167 0.000 1.733 150 C CB -1.178 26.651 27.740 0.148 0.000 2.010 150 C HN 0.626 nan 8.230 nan 0.000 0.483 151 K N 1.194 121.628 120.400 0.058 0.000 2.026 151 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 151 K C 2.251 178.897 176.600 0.076 0.000 1.048 151 K CA 1.695 58.003 56.287 0.034 0.000 0.929 151 K CB -0.329 32.171 32.500 0.000 0.000 0.713 151 K HN 0.486 nan 8.250 nan 0.000 0.439 152 A N 0.860 123.745 122.820 0.108 0.000 1.930 152 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 152 A C 1.991 179.675 177.584 0.166 0.000 1.175 152 A CA 1.035 53.161 52.037 0.149 0.000 0.627 152 A CB -0.643 18.474 19.000 0.195 0.000 0.815 152 A HN 0.356 nan 8.150 nan 0.000 0.443 153 F N 0.222 120.110 119.950 -0.103 0.000 2.126 153 F HA -0.152 4.374 4.527 -0.003 0.000 0.299 153 F C 1.806 177.544 175.800 -0.103 0.000 1.096 153 F CA 1.742 59.513 58.000 -0.383 0.000 1.255 153 F CB -0.368 38.240 39.000 -0.653 0.000 0.997 153 F HN 0.197 nan 8.300 nan 0.000 0.479 154 L N 0.728 121.942 121.223 -0.015 0.000 2.056 154 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 154 L C 2.237 179.158 176.870 0.085 0.000 1.078 154 L CA 1.873 56.708 54.840 -0.008 0.000 0.749 154 L CB -0.929 41.143 42.059 0.023 0.000 0.901 154 L HN 0.201 nan 8.230 nan 0.000 0.433 155 E N -0.602 119.641 120.200 0.072 0.000 2.058 155 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 155 E C 2.184 178.827 176.600 0.072 0.000 0.997 155 E CA 1.596 58.051 56.400 0.093 0.000 0.801 155 E CB -0.171 29.572 29.700 0.072 0.000 0.746 155 E HN 0.399 nan 8.360 nan 0.000 0.450 156 K N 0.262 120.679 120.400 0.028 0.000 2.009 156 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 156 K C 2.256 178.814 176.600 -0.070 0.000 1.049 156 K CA 1.896 58.195 56.287 0.021 0.000 0.929 156 K CB -0.149 32.416 32.500 0.109 0.000 0.714 156 K HN 0.052 nan 8.250 nan 0.000 0.440 157 T N 0.369 114.770 114.554 -0.256 0.000 2.624 157 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 157 T C 0.676 175.201 174.700 -0.292 0.000 1.041 157 T CA 1.614 63.498 62.100 -0.360 0.000 1.159 157 T CB -0.352 68.202 68.868 -0.523 0.000 0.863 157 T HN 0.164 nan 8.240 nan 0.000 0.434 158 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 158 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 158 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 158 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758