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 1cob_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI 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 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N -1.682 112.897 114.554 0.041 0.000 2.986 2 T HA 0.417 4.767 4.350 0.000 0.000 0.264 2 T C 0.327 175.072 174.700 0.074 0.000 0.964 2 T CA 0.329 62.460 62.100 0.051 0.000 0.895 2 T CB 0.065 68.958 68.868 0.042 0.000 1.163 2 T HN 0.550 nan 8.240 nan 0.000 0.517 3 K N 0.818 121.266 120.400 0.080 0.000 2.482 3 K HA 0.793 5.113 4.320 0.000 0.000 0.251 3 K C -1.508 175.174 176.600 0.138 0.000 0.936 3 K CA -0.652 55.705 56.287 0.117 0.000 0.791 3 K CB 2.484 35.039 32.500 0.092 0.000 1.213 3 K HN 0.303 nan 8.250 nan 0.000 0.428 4 A N 1.841 124.801 122.820 0.233 0.000 2.527 4 A HA 0.839 5.159 4.320 0.000 0.000 0.293 4 A C -1.652 176.181 177.584 0.414 0.000 1.117 4 A CA -0.691 51.489 52.037 0.237 0.000 0.723 4 A CB 2.010 21.051 19.000 0.067 0.000 1.313 4 A HN 0.412 nan 8.150 nan 0.000 0.411 5 V N -0.762 119.329 119.914 0.296 0.000 3.114 5 V HA 0.735 4.855 4.120 0.000 0.000 0.308 5 V C -1.431 174.784 176.094 0.202 0.000 1.168 5 V CA -0.322 62.119 62.300 0.236 0.000 1.015 5 V CB 1.989 33.886 31.823 0.124 0.000 1.050 5 V HN 1.577 nan 8.190 nan 0.000 0.433 6 C N 4.106 123.483 119.300 0.129 0.000 2.642 6 C HA 0.734 5.194 4.460 0.000 0.000 0.344 6 C C -1.021 173.977 174.990 0.014 0.000 1.110 6 C CA -0.358 58.727 59.018 0.112 0.000 1.298 6 C CB 0.946 28.835 27.740 0.247 0.000 1.827 6 C HN 0.772 nan 8.230 nan 0.000 0.467 7 V N 7.081 127.001 119.914 0.010 0.000 2.334 7 V HA 0.414 4.535 4.120 0.000 0.000 0.281 7 V C -0.388 175.706 176.094 0.001 0.000 1.016 7 V CA -0.409 61.886 62.300 -0.009 0.000 0.832 7 V CB 1.127 32.945 31.823 -0.009 0.000 0.999 7 V HN 0.656 nan 8.190 nan 0.000 0.439 8 L N 7.208 128.431 121.223 0.001 0.000 2.305 8 L HA 0.571 4.911 4.340 0.000 0.000 0.281 8 L C 0.331 177.193 176.870 -0.013 0.000 1.085 8 L CA 0.348 55.189 54.840 0.001 0.000 0.813 8 L CB 0.693 42.759 42.059 0.012 0.000 1.157 8 L HN 0.556 nan 8.230 nan 0.000 0.436 9 K N 1.956 122.346 120.400 -0.016 0.000 2.533 9 K HA 0.920 5.241 4.320 0.000 0.000 0.272 9 K C -0.351 176.234 176.600 -0.025 0.000 0.985 9 K CA -0.858 55.417 56.287 -0.020 0.000 0.876 9 K CB 2.500 34.991 32.500 -0.015 0.000 1.452 9 K HN 0.649 nan 8.250 nan 0.000 0.439 10 G N -0.024 108.762 108.800 -0.023 0.000 2.561 10 G HA2 0.243 4.203 3.960 0.000 0.000 0.310 10 G HA3 0.243 4.203 3.960 0.000 0.000 0.310 10 G C -1.598 173.291 174.900 -0.017 0.000 1.292 10 G CA -0.578 44.508 45.100 -0.024 0.000 0.811 10 G HN 0.404 nan 8.290 nan 0.000 0.482 11 D N 1.010 121.402 120.400 -0.014 0.000 3.110 11 D HA 0.493 5.133 4.640 0.000 0.000 0.254 11 D C 0.648 176.943 176.300 -0.008 0.000 1.283 11 D CA 0.545 54.540 54.000 -0.010 0.000 0.944 11 D CB 0.642 41.438 40.800 -0.006 0.000 1.066 11 D HN 0.767 nan 8.370 nan 0.000 0.496 12 G N 0.687 109.480 108.800 -0.012 0.000 2.619 12 G HA2 0.368 4.329 3.960 0.000 0.000 0.305 12 G HA3 0.368 4.329 3.960 0.000 0.000 0.305 12 G C -2.188 172.703 174.900 -0.016 0.000 1.330 12 G CA -0.758 44.334 45.100 -0.012 0.000 0.789 12 G HN -0.144 nan 8.290 nan 0.000 0.487 13 P HA 0.179 nan 4.420 nan 0.000 0.240 13 P C 0.447 177.728 177.300 -0.031 0.000 1.190 13 P CA 0.099 63.187 63.100 -0.021 0.000 0.781 13 P CB 0.234 31.923 31.700 -0.018 0.000 0.931 14 V N 2.941 122.832 119.914 -0.039 0.000 2.508 14 V HA 0.187 4.307 4.120 0.000 0.000 0.281 14 V C 0.558 176.624 176.094 -0.047 0.000 1.041 14 V CA 0.196 62.463 62.300 -0.055 0.000 1.016 14 V CB 0.124 31.902 31.823 -0.075 0.000 0.984 14 V HN 0.276 nan 8.190 nan 0.000 0.478 15 Q N 3.783 123.554 119.800 -0.050 0.000 2.630 15 Q HA 0.826 5.167 4.340 0.000 0.000 0.295 15 Q C -0.566 175.407 176.000 -0.044 0.000 0.944 15 Q CA -0.804 54.976 55.803 -0.040 0.000 0.766 15 Q CB 2.635 31.356 28.738 -0.029 0.000 1.471 15 Q HN 0.871 nan 8.270 nan 0.000 0.416 16 G N -0.051 108.727 108.800 -0.036 0.000 2.368 16 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 16 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 16 G C -1.662 173.211 174.900 -0.045 0.000 1.467 16 G CA -0.469 44.605 45.100 -0.044 0.000 0.804 16 G HN 0.496 nan 8.290 nan 0.000 0.535 17 T N 0.701 115.213 114.554 -0.070 0.000 2.840 17 T HA 0.584 4.934 4.350 0.000 0.000 0.287 17 T C -0.239 174.330 174.700 -0.219 0.000 0.991 17 T CA -0.186 61.833 62.100 -0.135 0.000 0.964 17 T CB 1.013 69.802 68.868 -0.132 0.000 0.954 17 T HN 1.005 nan 8.240 nan 0.000 0.438 18 I N 1.473 121.892 120.570 -0.251 0.000 2.474 18 I HA 0.626 4.796 4.170 0.000 0.000 0.294 18 I C -0.741 175.044 176.117 -0.553 0.000 1.005 18 I CA -0.586 60.521 61.300 -0.320 0.000 1.113 18 I CB 1.446 39.360 38.000 -0.143 0.000 1.289 18 I HN 0.553 nan 8.210 nan 0.000 0.436 19 H N 5.661 124.525 119.070 -0.343 0.000 2.529 19 H HA 0.516 5.072 4.556 0.000 0.000 0.348 19 H C -1.469 173.525 175.328 -0.557 0.000 1.152 19 H CA -0.399 55.488 56.048 -0.269 0.000 1.202 19 H CB 1.730 31.439 29.762 -0.089 0.000 1.562 19 H HN 0.502 nan 8.280 nan 0.000 0.515 20 F N 0.481 120.530 119.950 0.164 0.000 2.520 20 F HA 0.337 4.864 4.527 0.000 0.000 0.322 20 F C 0.375 176.229 175.800 0.089 0.000 1.103 20 F CA -0.756 57.308 58.000 0.107 0.000 0.926 20 F CB 2.063 41.106 39.000 0.071 0.000 1.154 20 F HN 0.435 nan 8.300 nan 0.000 0.453 21 E N 1.404 121.738 120.200 0.223 0.000 2.275 21 E HA 0.708 5.058 4.350 0.000 0.000 0.270 21 E C -1.416 175.253 176.600 0.115 0.000 0.882 21 E CA -1.038 55.445 56.400 0.139 0.000 0.758 21 E CB 1.958 31.706 29.700 0.080 0.000 1.195 21 E HN 0.781 nan 8.360 nan 0.000 0.419 22 A N 5.239 128.115 122.820 0.093 0.000 2.376 22 A HA 0.263 4.583 4.320 0.000 0.000 0.298 22 A C -0.447 177.169 177.584 0.052 0.000 1.271 22 A CA -0.255 51.825 52.037 0.072 0.000 0.926 22 A CB 0.144 19.181 19.000 0.062 0.000 1.141 22 A HN 0.349 nan 8.150 nan 0.000 0.539 23 K N 2.844 123.273 120.400 0.048 0.000 2.367 23 K HA 0.506 4.827 4.320 0.000 0.000 0.263 23 K C 0.907 177.524 176.600 0.028 0.000 1.000 23 K CA 0.463 56.770 56.287 0.034 0.000 0.891 23 K CB 1.323 33.841 32.500 0.031 0.000 1.117 23 K HN 1.253 nan 8.250 nan 0.000 0.443 24 G N 3.640 112.454 108.800 0.024 0.000 2.574 24 G HA2 -0.315 3.645 3.960 0.000 0.000 0.286 24 G HA3 -0.315 3.645 3.960 0.000 0.000 0.286 24 G C 0.209 175.122 174.900 0.022 0.000 1.212 24 G CA 0.158 45.269 45.100 0.019 0.000 0.979 24 G HN 0.668 nan 8.290 nan 0.000 0.557 25 D N 0.941 121.352 120.400 0.017 0.000 2.328 25 D HA 0.244 4.884 4.640 0.000 0.000 0.221 25 D C 0.947 177.257 176.300 0.017 0.000 1.072 25 D CA 1.161 55.171 54.000 0.016 0.000 0.850 25 D CB 0.421 41.226 40.800 0.009 0.000 0.922 25 D HN 0.317 nan 8.370 nan 0.000 0.516 26 T N -0.408 114.160 114.554 0.023 0.000 2.927 26 T HA 0.443 4.793 4.350 0.000 0.000 0.286 26 T C -0.802 173.928 174.700 0.051 0.000 1.040 26 T CA -0.540 61.577 62.100 0.029 0.000 1.010 26 T CB 2.133 71.014 68.868 0.022 0.000 1.177 26 T HN -0.338 nan 8.240 nan 0.000 0.546 27 V N 2.757 122.712 119.914 0.067 0.000 2.409 27 V HA 0.554 4.674 4.120 0.000 0.000 0.291 27 V C -0.022 176.140 176.094 0.112 0.000 1.020 27 V CA -0.831 61.533 62.300 0.107 0.000 0.848 27 V CB 1.292 33.200 31.823 0.143 0.000 0.990 27 V HN 0.705 nan 8.190 nan 0.000 0.430 28 V N 6.026 126.003 119.914 0.105 0.000 2.394 28 V HA 0.713 4.833 4.120 0.000 0.000 0.282 28 V C -0.438 175.697 176.094 0.069 0.000 1.031 28 V CA -0.183 62.163 62.300 0.077 0.000 0.881 28 V CB 1.706 33.557 31.823 0.047 0.000 0.982 28 V HN 0.557 nan 8.190 nan 0.000 0.451 29 V N 6.582 126.521 119.914 0.041 0.000 2.347 29 V HA 0.670 4.790 4.120 0.000 0.000 0.280 29 V C 0.538 176.594 176.094 -0.063 0.000 1.021 29 V CA 0.292 62.549 62.300 -0.071 0.000 0.847 29 V CB 1.207 33.044 31.823 0.023 0.000 0.990 29 V HN 1.174 nan 8.190 nan 0.000 0.444 30 T N 1.214 115.704 114.554 -0.107 0.000 2.907 30 T HA 1.004 5.354 4.350 0.000 0.000 0.290 30 T C 0.024 174.703 174.700 -0.036 0.000 1.066 30 T CA -0.192 61.882 62.100 -0.044 0.000 1.012 30 T CB 2.296 71.160 68.868 -0.007 0.000 1.184 30 T HN 1.522 nan 8.240 nan 0.000 0.522 31 G N 0.183 108.977 108.800 -0.010 0.000 2.320 31 G HA2 0.470 4.431 3.960 0.000 0.000 0.274 31 G HA3 0.470 4.431 3.960 0.000 0.000 0.274 31 G C -0.846 174.021 174.900 -0.055 0.000 1.324 31 G CA -0.081 45.015 45.100 -0.006 0.000 0.957 31 G HN 2.035 nan 8.290 nan 0.000 0.481 32 S N -1.391 114.268 115.700 -0.069 0.000 2.550 32 S HA 0.813 5.283 4.470 0.000 0.000 0.270 32 S C -1.154 173.389 174.600 -0.095 0.000 1.145 32 S CA -0.704 57.444 58.200 -0.085 0.000 0.852 32 S CB 1.862 65.029 63.200 -0.054 0.000 1.119 32 S HN 1.228 nan 8.310 nan 0.000 0.465 33 I N 2.060 122.561 120.570 -0.116 0.000 2.545 33 I HA 0.638 4.808 4.170 0.000 0.000 0.292 33 I C 0.064 176.120 176.117 -0.102 0.000 1.040 33 I CA -0.556 60.676 61.300 -0.114 0.000 1.068 33 I CB 2.679 40.585 38.000 -0.156 0.000 1.251 33 I HN 0.975 nan 8.210 nan 0.000 0.424 34 T N 0.197 114.700 114.554 -0.085 0.000 2.926 34 T HA 0.682 5.032 4.350 0.000 0.000 0.289 34 T C 0.686 175.339 174.700 -0.078 0.000 1.054 34 T CA -0.162 61.895 62.100 -0.073 0.000 1.015 34 T CB 1.717 70.556 68.868 -0.049 0.000 1.167 34 T HN 1.197 nan 8.240 nan 0.000 0.526 35 G N 0.336 109.098 108.800 -0.063 0.000 2.153 35 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 35 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 35 G C -0.084 174.773 174.900 -0.073 0.000 0.994 35 G CA 0.320 45.388 45.100 -0.054 0.000 0.698 35 G HN 0.876 nan 8.290 nan 0.000 0.521 36 L N 1.147 122.304 121.223 -0.111 0.000 2.399 36 L HA 0.528 4.868 4.340 0.000 0.000 0.266 36 L C 1.464 178.317 176.870 -0.028 0.000 1.114 36 L CA -0.261 54.471 54.840 -0.180 0.000 0.804 36 L CB 1.004 42.842 42.059 -0.369 0.000 1.146 36 L HN 0.335 nan 8.230 nan 0.000 0.451 37 T N -1.428 113.178 114.554 0.087 0.000 2.901 37 T HA 0.104 4.454 4.350 0.000 0.000 0.301 37 T C 0.047 174.896 174.700 0.248 0.000 1.012 37 T CA -0.768 61.434 62.100 0.171 0.000 1.135 37 T CB 0.987 69.972 68.868 0.195 0.000 0.936 37 T HN 0.591 nan 8.240 nan 0.000 0.539 38 E N 1.381 121.656 120.200 0.125 0.000 2.481 38 E HA 0.349 4.699 4.350 0.000 0.000 0.263 38 E C 0.844 177.495 176.600 0.084 0.000 0.992 38 E CA 1.091 57.550 56.400 0.099 0.000 0.938 38 E CB -0.283 29.446 29.700 0.047 0.000 0.933 38 E HN 1.131 nan 8.360 nan 0.000 0.453 39 G N 3.672 112.511 108.800 0.065 0.000 2.409 39 G HA2 -0.161 3.799 3.960 0.000 0.000 0.421 39 G HA3 -0.161 3.799 3.960 0.000 0.000 0.421 39 G C -1.301 173.574 174.900 -0.041 0.000 1.259 39 G CA -0.391 44.700 45.100 -0.014 0.000 1.011 39 G HN 0.602 nan 8.290 nan 0.000 0.497 40 D N 1.001 121.318 120.400 -0.138 0.000 2.264 40 D HA 0.649 5.289 4.640 0.000 0.000 0.249 40 D C 0.098 176.179 176.300 -0.366 0.000 1.070 40 D CA 0.278 54.211 54.000 -0.113 0.000 0.912 40 D CB 0.551 41.324 40.800 -0.045 0.000 1.193 40 D HN 0.453 nan 8.370 nan 0.000 0.427 41 H N -0.000 119.095 119.070 0.041 0.000 2.759 41 H HA 0.409 4.966 4.556 0.001 0.000 0.354 41 H C 0.334 175.724 175.328 0.103 0.000 1.074 41 H CA -0.939 55.152 56.048 0.071 0.000 1.226 41 H CB 1.741 31.534 29.762 0.051 0.000 1.648 41 H HN 0.437 nan 8.280 nan 0.000 0.529 42 G N 1.569 110.498 108.800 0.215 0.000 2.432 42 G HA2 0.174 4.134 3.960 0.000 0.000 0.239 42 G HA3 0.174 4.134 3.960 0.000 0.000 0.239 42 G C -0.963 173.985 174.900 0.080 0.000 1.291 42 G CA 0.098 45.265 45.100 0.112 0.000 0.863 42 G HN 0.381 nan 8.290 nan 0.000 0.560 43 F N 2.930 122.739 119.950 -0.235 0.000 2.610 43 F HA 0.480 5.007 4.527 -0.000 0.000 0.355 43 F C -0.215 175.577 175.800 -0.014 0.000 1.140 43 F CA -1.108 56.833 58.000 -0.098 0.000 1.037 43 F CB 0.853 39.872 39.000 0.031 0.000 1.287 43 F HN 0.625 nan 8.300 nan 0.000 0.457 44 H N 2.582 121.639 119.070 -0.021 0.000 2.928 44 H HA 0.652 5.208 4.556 -0.000 0.000 0.371 44 H C -1.225 174.018 175.328 -0.141 0.000 1.186 44 H CA -1.583 54.364 56.048 -0.169 0.000 1.134 44 H CB 2.208 31.726 29.762 -0.406 0.000 1.824 44 H HN 0.157 nan 8.280 nan 0.000 0.554 45 V N 2.884 122.785 119.914 -0.021 0.000 2.348 45 V HA 0.071 4.191 4.120 0.000 0.000 0.270 45 V C 0.162 176.288 176.094 0.054 0.000 1.037 45 V CA -0.342 61.967 62.300 0.015 0.000 0.872 45 V CB -0.048 31.787 31.823 0.019 0.000 1.002 45 V HN 0.701 nan 8.190 nan 0.000 0.464 46 H N 3.728 122.805 119.070 0.011 0.000 2.505 46 H HA 0.117 4.673 4.556 0.000 0.000 0.351 46 H C 0.946 176.220 175.328 -0.089 0.000 1.151 46 H CA -0.112 55.966 56.048 0.050 0.000 1.339 46 H CB 1.798 31.627 29.762 0.112 0.000 1.483 46 H HN 0.753 nan 8.280 nan 0.000 0.558 47 Q N 2.121 121.856 119.800 -0.108 0.000 2.124 47 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 47 Q C -0.479 175.192 176.000 -0.548 0.000 0.977 47 Q CA 1.305 56.851 55.803 -0.429 0.000 0.850 47 Q CB 0.164 28.585 28.738 -0.529 0.000 0.901 47 Q HN 0.310 nan 8.270 nan 0.000 0.429 48 F N 0.189 120.151 119.950 0.020 0.000 2.421 48 F HA 0.497 5.024 4.527 0.000 0.000 0.337 48 F C 1.074 176.857 175.800 -0.030 0.000 1.105 48 F CA -0.955 57.035 58.000 -0.016 0.000 1.049 48 F CB 1.574 40.577 39.000 0.005 0.000 1.139 48 F HN 0.010 nan 8.300 nan 0.000 0.479 49 G N 0.778 109.667 108.800 0.149 0.000 3.496 49 G HA2 0.001 3.961 3.960 0.000 0.000 0.273 49 G HA3 0.001 3.961 3.960 0.000 0.000 0.273 49 G C -0.477 174.458 174.900 0.058 0.000 1.279 49 G CA -0.151 44.982 45.100 0.054 0.000 1.041 49 G HN 0.513 nan 8.290 nan 0.000 0.539 50 D N 0.347 120.806 120.400 0.098 0.000 2.380 50 D HA 0.073 4.713 4.640 0.000 0.000 0.230 50 D C 0.338 176.657 176.300 0.032 0.000 1.154 50 D CA -0.361 53.665 54.000 0.044 0.000 0.859 50 D CB 0.335 41.141 40.800 0.010 0.000 1.045 50 D HN 0.204 nan 8.370 nan 0.000 0.495 51 N N 2.412 121.118 118.700 0.010 0.000 2.238 51 N HA -0.056 4.684 4.740 0.000 0.000 0.222 51 N C 1.139 176.646 175.510 -0.004 0.000 1.133 51 N CA 0.064 53.116 53.050 0.003 0.000 0.854 51 N CB 0.517 39.003 38.487 -0.002 0.000 1.041 51 N HN 0.430 nan 8.380 nan 0.000 0.510 52 T N -2.204 112.345 114.554 -0.008 0.000 2.929 52 T HA -0.106 4.244 4.350 0.000 0.000 0.271 52 T C 1.181 175.874 174.700 -0.010 0.000 1.085 52 T CA 1.080 63.173 62.100 -0.012 0.000 1.125 52 T CB 0.039 68.895 68.868 -0.020 0.000 0.874 52 T HN 0.105 nan 8.240 nan 0.000 0.494 53 Q N 0.561 120.357 119.800 -0.006 0.000 2.318 53 Q HA 0.502 4.842 4.340 0.000 0.000 0.371 53 Q C 0.785 176.783 176.000 -0.003 0.000 0.896 53 Q CA 0.120 55.920 55.803 -0.004 0.000 1.134 53 Q CB 0.498 29.235 28.738 -0.002 0.000 1.329 53 Q HN 0.709 nan 8.270 nan 0.000 0.413 54 G N -0.268 108.528 108.800 -0.007 0.000 2.552 54 G HA2 -0.361 3.599 3.960 0.000 0.000 0.265 54 G HA3 -0.361 3.599 3.960 0.000 0.000 0.265 54 G C 0.779 175.669 174.900 -0.017 0.000 1.234 54 G CA -0.136 44.956 45.100 -0.013 0.000 0.944 54 G HN 0.455 nan 8.290 nan 0.000 0.568 55 c N 0.274 118.853 118.600 -0.034 0.000 2.456 55 c HA 0.172 4.742 4.570 0.000 0.000 0.279 55 c C 3.076 177.140 174.090 -0.043 0.000 1.427 55 c CA 1.565 57.858 56.329 -0.061 0.000 1.778 55 c CB -1.579 40.864 42.510 -0.112 0.000 1.842 55 c HN 0.839 nan 8.230 nan 0.000 0.531 56 T N 2.031 116.578 114.554 -0.012 0.000 2.720 56 T HA -0.166 4.184 4.350 0.000 0.000 0.268 56 T C 1.921 176.650 174.700 0.048 0.000 1.037 56 T CA 2.207 64.317 62.100 0.018 0.000 1.144 56 T CB -0.364 68.516 68.868 0.020 0.000 0.864 56 T HN 0.780 nan 8.240 nan 0.000 0.444 57 S N 1.421 117.145 115.700 0.040 0.000 2.603 57 S HA 0.219 4.689 4.470 0.000 0.000 0.229 57 S C 2.057 176.742 174.600 0.142 0.000 0.972 57 S CA 0.487 58.723 58.200 0.060 0.000 0.935 57 S CB -0.351 62.860 63.200 0.017 0.000 0.769 57 S HN 0.501 nan 8.310 nan 0.000 0.536 58 A N 1.371 124.274 122.820 0.138 0.000 2.209 58 A HA 0.505 4.825 4.320 0.000 0.000 0.212 58 A C 1.546 179.339 177.584 0.350 0.000 1.158 58 A CA 0.542 52.705 52.037 0.209 0.000 0.742 58 A CB -1.297 17.749 19.000 0.078 0.000 0.790 58 A HN 1.336 nan 8.150 nan 0.000 0.472 59 G N -0.672 108.351 108.800 0.372 0.000 2.698 59 G HA2 -0.172 3.788 3.960 0.000 0.000 0.233 59 G HA3 -0.172 3.788 3.960 0.000 0.000 0.233 59 G C -2.367 172.734 174.900 0.336 0.000 1.352 59 G CA -0.213 45.125 45.100 0.398 0.000 0.879 59 G HN 0.449 nan 8.290 nan 0.000 0.567 60 P HA 0.274 nan 4.420 nan 0.000 0.307 60 P C -0.032 177.203 177.300 -0.107 0.000 1.306 60 P CA -0.423 62.694 63.100 0.029 0.000 0.742 60 P CB 0.249 31.895 31.700 -0.090 0.000 1.349 61 H N -1.457 117.341 119.070 -0.452 0.000 2.732 61 H HA 0.081 4.637 4.556 0.000 0.000 0.351 61 H C 0.006 175.141 175.328 -0.322 0.000 1.090 61 H CA -0.725 55.007 56.048 -0.528 0.000 1.431 61 H CB 0.000 29.442 29.762 -0.534 0.000 1.447 61 H HN 0.245 nan 8.280 nan 0.000 0.582 62 F N 3.743 123.562 119.950 -0.217 0.000 2.571 62 F HA -0.079 4.448 4.527 0.000 0.000 0.390 62 F C 0.336 176.050 175.800 -0.145 0.000 1.043 62 F CA 0.114 58.002 58.000 -0.188 0.000 1.164 62 F CB -0.359 38.563 39.000 -0.129 0.000 1.049 62 F HN 0.548 nan 8.300 nan 0.000 0.552 63 N N 7.972 126.482 118.700 -0.316 0.000 2.697 63 N HA 0.220 4.960 4.740 0.000 0.000 0.253 63 N C -2.189 173.157 175.510 -0.274 0.000 1.604 63 N CA -1.166 51.700 53.050 -0.305 0.000 0.772 63 N CB 0.848 39.182 38.487 -0.256 0.000 1.267 63 N HN 0.228 nan 8.380 nan 0.000 0.510 64 P HA -0.055 nan 4.420 nan 0.000 0.220 64 P C 1.067 178.282 177.300 -0.141 0.000 1.148 64 P CA 0.464 63.394 63.100 -0.284 0.000 0.803 64 P CB 0.431 31.883 31.700 -0.413 0.000 0.782 65 L N -0.684 120.483 121.223 -0.093 0.000 2.591 65 L HA 0.157 4.497 4.340 0.000 0.000 0.228 65 L C 0.431 177.294 176.870 -0.011 0.000 1.133 65 L CA 0.282 55.109 54.840 -0.022 0.000 0.880 65 L CB -1.483 40.587 42.059 0.017 0.000 1.033 65 L HN -0.104 nan 8.230 nan 0.000 0.450 66 S N -0.550 115.143 115.700 -0.012 0.000 3.628 66 S HA -0.220 4.251 4.470 0.000 0.000 0.373 66 S C 0.587 175.210 174.600 0.039 0.000 0.968 66 S CA 0.753 58.964 58.200 0.017 0.000 1.215 66 S CB -1.543 61.660 63.200 0.004 0.000 0.912 66 S HN 0.502 nan 8.310 nan 0.000 0.495 67 K N 0.394 120.835 120.400 0.070 0.000 2.416 67 K HA 0.559 4.879 4.320 0.000 0.000 0.244 67 K C 0.393 177.005 176.600 0.019 0.000 1.044 67 K CA -0.994 55.306 56.287 0.022 0.000 0.972 67 K CB 1.026 33.509 32.500 -0.029 0.000 1.286 67 K HN 0.074 nan 8.250 nan 0.000 0.500 68 K N 0.473 120.809 120.400 -0.107 0.000 2.109 68 K HA 0.139 4.459 4.320 0.000 0.000 0.243 68 K C -0.400 175.866 176.600 -0.557 0.000 1.006 68 K CA -0.539 55.647 56.287 -0.169 0.000 0.917 68 K CB 0.678 33.127 32.500 -0.086 0.000 1.081 68 K HN 0.446 nan 8.250 nan 0.000 0.468 69 H N -0.763 117.911 119.070 -0.661 0.000 2.871 69 H HA 0.278 4.834 4.556 -0.000 0.000 0.355 69 H C 0.001 175.119 175.328 -0.350 0.000 1.092 69 H CA 1.232 56.859 56.048 -0.702 0.000 1.420 69 H CB 0.553 30.164 29.762 -0.251 0.000 1.400 69 H HN 0.633 nan 8.280 nan 0.000 0.604 70 G N 1.531 109.783 108.800 -0.913 0.000 2.682 70 G HA2 0.486 4.446 3.960 0.000 0.000 0.303 70 G HA3 0.486 4.446 3.960 0.000 0.000 0.303 70 G C -0.521 174.084 174.900 -0.492 0.000 1.341 70 G CA -0.517 44.273 45.100 -0.517 0.000 0.784 70 G HN 0.887 nan 8.290 nan 0.000 0.497 71 G N -0.766 107.899 108.800 -0.224 0.000 2.477 71 G HA2 0.555 4.515 3.960 0.000 0.000 0.304 71 G HA3 0.555 4.515 3.960 0.000 0.000 0.304 71 G C -1.039 173.804 174.900 -0.095 0.000 1.175 71 G CA -0.990 44.041 45.100 -0.116 0.000 0.907 71 G HN 0.325 nan 8.290 nan 0.000 0.509 72 P HA -0.081 nan 4.420 nan 0.000 0.219 72 P C 1.097 178.380 177.300 -0.029 0.000 1.146 72 P CA 1.132 64.221 63.100 -0.018 0.000 0.808 72 P CB 0.286 32.003 31.700 0.029 0.000 0.779 73 K N -0.547 119.837 120.400 -0.027 0.000 2.404 73 K HA 0.114 4.434 4.320 0.000 0.000 0.194 73 K C 0.096 176.672 176.600 -0.041 0.000 1.023 73 K CA 0.247 56.518 56.287 -0.028 0.000 1.094 73 K CB 0.030 32.520 32.500 -0.016 0.000 0.841 73 K HN 0.269 nan 8.250 nan 0.000 0.523 74 D N 1.410 121.774 120.400 -0.060 0.000 2.253 74 D HA 0.013 4.653 4.640 0.000 0.000 0.249 74 D C 1.111 177.367 176.300 -0.072 0.000 1.049 74 D CA -0.203 53.756 54.000 -0.068 0.000 0.929 74 D CB 1.624 42.372 40.800 -0.088 0.000 1.176 74 D HN -0.166 nan 8.370 nan 0.000 0.437 75 E N 0.754 120.916 120.200 -0.063 0.000 2.047 75 E HA -0.176 4.174 4.350 0.000 0.000 0.191 75 E C 0.136 176.692 176.600 -0.075 0.000 0.987 75 E CA 1.079 57.443 56.400 -0.061 0.000 0.799 75 E CB -0.002 29.669 29.700 -0.048 0.000 0.752 75 E HN 0.446 nan 8.360 nan 0.000 0.449 76 E N 0.710 120.860 120.200 -0.084 0.000 1.996 76 E HA 0.209 4.559 4.350 0.000 0.000 0.280 76 E C -0.587 175.916 176.600 -0.162 0.000 1.092 76 E CA -0.244 56.093 56.400 -0.104 0.000 0.862 76 E CB 0.012 29.658 29.700 -0.089 0.000 1.066 76 E HN 0.181 nan 8.360 nan 0.000 0.396 77 R N 1.977 122.369 120.500 -0.179 0.000 2.728 77 R HA 0.411 4.752 4.340 0.000 0.000 0.274 77 R C -1.008 175.179 176.300 -0.189 0.000 1.030 77 R CA -0.951 54.991 56.100 -0.263 0.000 0.876 77 R CB 0.650 30.823 30.300 -0.212 0.000 1.259 77 R HN 0.382 nan 8.270 nan 0.000 0.468 78 H N -0.418 118.576 119.070 -0.127 0.000 2.505 78 H HA 0.189 4.745 4.556 0.000 0.000 0.351 78 H C 1.005 176.256 175.328 -0.128 0.000 1.151 78 H CA -0.762 55.224 56.048 -0.103 0.000 1.339 78 H CB 2.012 31.757 29.762 -0.028 0.000 1.483 78 H HN 0.290 nan 8.280 nan 0.000 0.558 79 V N 2.341 122.232 119.914 -0.038 0.000 2.392 79 V HA -0.212 3.908 4.120 0.000 0.000 0.249 79 V C 2.289 178.393 176.094 0.017 0.000 1.059 79 V CA 2.325 64.581 62.300 -0.074 0.000 1.051 79 V CB -0.701 30.986 31.823 -0.227 0.000 0.658 79 V HN 1.072 nan 8.190 nan 0.000 0.455 80 G N -0.543 108.280 108.800 0.038 0.000 2.776 80 G HA2 -0.104 3.856 3.960 0.000 0.000 0.209 80 G HA3 -0.104 3.856 3.960 0.000 0.000 0.209 80 G C 0.298 175.161 174.900 -0.061 0.000 1.145 80 G CA 0.028 45.144 45.100 0.027 0.000 0.791 80 G HN 0.480 nan 8.290 nan 0.000 0.530 81 D N 0.941 121.315 120.400 -0.043 0.000 2.416 81 D HA 0.158 4.798 4.640 0.000 0.000 0.240 81 D C 0.587 176.912 176.300 0.042 0.000 1.250 81 D CA -0.218 53.745 54.000 -0.061 0.000 0.967 81 D CB 1.420 42.097 40.800 -0.204 0.000 1.059 81 D HN -0.071 nan 8.370 nan 0.000 0.512 82 L N 1.343 122.658 121.223 0.152 0.000 2.653 82 L HA 0.224 4.564 4.340 0.000 0.000 0.231 82 L C 1.678 178.706 176.870 0.264 0.000 1.153 82 L CA 0.161 55.112 54.840 0.185 0.000 0.933 82 L CB -0.724 41.430 42.059 0.159 0.000 1.175 82 L HN 0.565 nan 8.230 nan 0.000 0.473 83 G N 0.655 109.618 108.800 0.271 0.000 2.531 83 G HA2 -0.323 3.637 3.960 0.000 0.000 0.274 83 G HA3 -0.323 3.637 3.960 0.000 0.000 0.274 83 G C 0.056 175.134 174.900 0.296 0.000 1.159 83 G CA 0.107 45.357 45.100 0.250 0.000 0.969 83 G HN 0.435 nan 8.290 nan 0.000 0.554 84 N N -0.818 118.007 118.700 0.208 0.000 2.265 84 N HA 0.621 5.361 4.740 0.000 0.000 0.300 84 N C -0.289 175.278 175.510 0.094 0.000 1.148 84 N CA -0.181 52.970 53.050 0.169 0.000 0.772 84 N CB 2.805 41.360 38.487 0.114 0.000 1.434 84 N HN 1.122 nan 8.380 nan 0.000 0.481 85 V N -1.533 118.404 119.914 0.039 0.000 2.732 85 V HA 0.746 4.866 4.120 0.000 0.000 0.310 85 V C -0.393 175.715 176.094 0.023 0.000 1.053 85 V CA -0.371 61.883 62.300 -0.076 0.000 0.957 85 V CB 1.654 33.283 31.823 -0.323 0.000 1.018 85 V HN 0.597 nan 8.190 nan 0.000 0.452 86 T N 3.403 117.958 114.554 0.002 0.000 2.807 86 T HA 0.779 5.129 4.350 0.000 0.000 0.279 86 T C 0.003 174.725 174.700 0.037 0.000 0.993 86 T CA 0.042 62.168 62.100 0.043 0.000 0.970 86 T CB 1.416 70.294 68.868 0.018 0.000 0.950 86 T HN 1.348 nan 8.240 nan 0.000 0.441 87 A N 3.352 126.228 122.820 0.093 0.000 2.290 87 A HA 0.599 4.919 4.320 0.000 0.000 0.310 87 A C 0.472 178.079 177.584 0.037 0.000 1.202 87 A CA -0.842 51.228 52.037 0.056 0.000 0.837 87 A CB 0.237 19.291 19.000 0.090 0.000 1.139 87 A HN 0.889 nan 8.150 nan 0.000 0.509 88 D N 2.135 122.542 120.400 0.011 0.000 2.380 88 D HA 0.040 4.680 4.640 0.000 0.000 0.254 88 D C 0.863 177.169 176.300 0.011 0.000 1.288 88 D CA -0.055 53.949 54.000 0.007 0.000 1.008 88 D CB 0.430 41.227 40.800 -0.004 0.000 1.099 88 D HN 0.430 nan 8.370 nan 0.000 0.537 89 K N -0.923 119.481 120.400 0.007 0.000 2.032 89 K HA -0.095 4.225 4.320 0.000 0.000 0.209 89 K C 1.241 177.845 176.600 0.007 0.000 1.048 89 K CA 1.177 57.469 56.287 0.008 0.000 0.927 89 K CB -0.149 32.353 32.500 0.005 0.000 0.712 89 K HN 0.351 nan 8.250 nan 0.000 0.441 90 N N 0.482 119.182 118.700 0.001 0.000 2.466 90 N HA -0.012 4.729 4.740 0.000 0.000 0.211 90 N C 0.260 175.765 175.510 -0.008 0.000 1.256 90 N CA 0.921 53.969 53.050 -0.003 0.000 0.840 90 N CB 0.371 38.854 38.487 -0.006 0.000 1.079 90 N HN 0.419 nan 8.380 nan 0.000 0.466 91 G N -0.187 108.611 108.800 -0.002 0.000 2.233 91 G HA2 -0.277 3.683 3.960 0.000 0.000 0.270 91 G HA3 -0.277 3.683 3.960 0.000 0.000 0.270 91 G C 0.003 174.883 174.900 -0.034 0.000 1.011 91 G CA 0.335 45.429 45.100 -0.010 0.000 0.762 91 G HN 0.238 nan 8.290 nan 0.000 0.511 92 V N 0.167 120.063 119.914 -0.030 0.000 2.398 92 V HA 0.788 4.908 4.120 0.000 0.000 0.286 92 V C 0.522 176.585 176.094 -0.051 0.000 1.026 92 V CA -0.250 62.023 62.300 -0.046 0.000 0.868 92 V CB 1.684 33.485 31.823 -0.036 0.000 0.982 92 V HN 1.040 nan 8.190 nan 0.000 0.443 93 A N 6.148 128.920 122.820 -0.081 0.000 2.303 93 A HA 0.842 5.162 4.320 0.000 0.000 0.320 93 A C -0.710 176.806 177.584 -0.114 0.000 1.192 93 A CA -0.496 51.483 52.037 -0.096 0.000 0.821 93 A CB 0.600 19.520 19.000 -0.132 0.000 1.188 93 A HN 0.780 nan 8.150 nan 0.000 0.492 94 I N 2.883 123.395 120.570 -0.097 0.000 2.336 94 I HA 0.311 4.481 4.170 0.000 0.000 0.292 94 I C -0.442 175.601 176.117 -0.123 0.000 0.991 94 I CA -0.591 60.654 61.300 -0.093 0.000 1.227 94 I CB 1.830 39.795 38.000 -0.058 0.000 1.366 94 I HN 0.352 nan 8.210 nan 0.000 0.466 95 V N 5.129 124.957 119.914 -0.143 0.000 2.481 95 V HA 0.400 4.520 4.120 0.000 0.000 0.286 95 V C -0.421 175.627 176.094 -0.076 0.000 1.042 95 V CA -0.234 61.968 62.300 -0.162 0.000 0.928 95 V CB 1.532 33.212 31.823 -0.239 0.000 0.986 95 V HN 0.697 nan 8.190 nan 0.000 0.462 96 D N 4.090 124.464 120.400 -0.044 0.000 2.362 96 D HA 0.428 5.068 4.640 0.000 0.000 0.232 96 D C -1.133 175.177 176.300 0.016 0.000 1.329 96 D CA -0.092 53.901 54.000 -0.013 0.000 0.944 96 D CB 0.514 41.304 40.800 -0.016 0.000 1.471 96 D HN 0.431 nan 8.370 nan 0.000 0.533 97 I N 1.230 121.824 120.570 0.041 0.000 2.828 97 I HA 0.570 4.740 4.170 0.000 0.000 0.302 97 I C -0.560 175.597 176.117 0.066 0.000 1.101 97 I CA -1.195 60.147 61.300 0.068 0.000 1.031 97 I CB 2.658 40.736 38.000 0.129 0.000 1.231 97 I HN -0.027 nan 8.210 nan 0.000 0.427 98 V N 2.529 122.480 119.914 0.061 0.000 2.588 98 V HA 0.438 4.558 4.120 0.000 0.000 0.304 98 V C -1.261 174.867 176.094 0.057 0.000 1.042 98 V CA -0.457 61.876 62.300 0.056 0.000 0.877 98 V CB 1.949 33.794 31.823 0.037 0.000 0.996 98 V HN 0.727 nan 8.190 nan 0.000 0.425 99 D N 4.666 125.103 120.400 0.062 0.000 2.780 99 D HA 0.614 5.254 4.640 0.000 0.000 0.242 99 D C -2.075 174.236 176.300 0.018 0.000 1.135 99 D CA -1.524 52.503 54.000 0.046 0.000 0.859 99 D CB 3.385 44.227 40.800 0.070 0.000 1.530 99 D HN 0.265 nan 8.370 nan 0.000 0.493 100 P HA 0.110 nan 4.420 nan 0.000 0.245 100 P C 0.757 177.996 177.300 -0.102 0.000 1.203 100 P CA 0.015 63.086 63.100 -0.047 0.000 0.792 100 P CB 0.632 32.300 31.700 -0.054 0.000 0.997 101 L N -0.356 120.809 121.223 -0.097 0.000 2.388 101 L HA 0.225 4.565 4.340 0.000 0.000 0.209 101 L C 1.446 178.249 176.870 -0.112 0.000 1.061 101 L CA 0.225 54.958 54.840 -0.179 0.000 0.834 101 L CB -0.779 41.191 42.059 -0.149 0.000 1.029 101 L HN -0.098 nan 8.230 nan 0.000 0.473 102 I N -2.936 117.643 120.570 0.015 0.000 2.882 102 I HA 0.402 4.572 4.170 0.000 0.000 0.286 102 I C 0.396 176.573 176.117 0.100 0.000 1.139 102 I CA 0.032 61.397 61.300 0.108 0.000 1.379 102 I CB 0.977 39.051 38.000 0.123 0.000 1.410 102 I HN -0.023 nan 8.210 nan 0.000 0.594 103 S N 2.724 118.508 115.700 0.140 0.000 2.607 103 S HA 0.581 5.051 4.470 0.000 0.000 0.273 103 S C -0.104 174.530 174.600 0.057 0.000 1.148 103 S CA -0.868 57.400 58.200 0.113 0.000 0.833 103 S CB 1.695 64.997 63.200 0.169 0.000 1.130 103 S HN 0.713 nan 8.310 nan 0.000 0.470 104 L N 2.074 123.322 121.223 0.041 0.000 2.808 104 L HA 0.387 4.727 4.340 0.000 0.000 0.246 104 L C -0.115 176.761 176.870 0.009 0.000 1.153 104 L CA -0.057 54.783 54.840 0.000 0.000 0.956 104 L CB 0.422 42.491 42.059 0.016 0.000 1.270 104 L HN 0.682 nan 8.230 nan 0.000 0.528 105 S N -1.411 114.312 115.700 0.037 0.000 2.543 105 S HA 0.770 5.240 4.470 0.000 0.000 0.274 105 S C -0.252 174.384 174.600 0.060 0.000 1.149 105 S CA -0.168 58.053 58.200 0.035 0.000 0.866 105 S CB 2.240 65.458 63.200 0.031 0.000 1.111 105 S HN 0.353 nan 8.310 nan 0.000 0.457 106 G N 1.765 110.589 108.800 0.040 0.000 2.627 106 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 106 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 106 G C 0.282 175.195 174.900 0.023 0.000 1.331 106 G CA 0.184 45.309 45.100 0.042 0.000 0.891 106 G HN 0.839 nan 8.290 nan 0.000 0.539 107 E N -0.962 119.215 120.200 -0.037 0.000 2.160 107 E HA -0.136 4.214 4.350 0.000 0.000 0.195 107 E C 1.540 178.016 176.600 -0.207 0.000 0.991 107 E CA 1.630 57.922 56.400 -0.180 0.000 0.810 107 E CB -0.088 29.407 29.700 -0.342 0.000 0.742 107 E HN 0.494 nan 8.360 nan 0.000 0.466 108 Y N -0.168 120.212 120.300 0.133 0.000 2.493 108 Y HA 0.137 4.687 4.550 0.000 0.000 0.275 108 Y C 0.881 176.929 175.900 0.247 0.000 1.183 108 Y CA -0.214 58.015 58.100 0.215 0.000 1.258 108 Y CB 0.433 38.950 38.460 0.095 0.000 1.108 108 Y HN -0.196 nan 8.280 nan 0.000 0.521 109 S N 1.416 117.236 115.700 0.201 0.000 2.549 109 S HA 0.085 4.555 4.470 0.000 0.000 0.286 109 S C 1.214 175.750 174.600 -0.108 0.000 1.314 109 S CA -0.367 57.862 58.200 0.048 0.000 1.062 109 S CB 0.146 63.335 63.200 -0.018 0.000 0.865 109 S HN 0.498 nan 8.310 nan 0.000 0.498 110 I N 3.094 123.563 120.570 -0.168 0.000 3.883 110 I HA 0.372 4.542 4.170 0.000 0.000 0.326 110 I C -0.046 175.868 176.117 -0.338 0.000 1.283 110 I CA -0.497 60.602 61.300 -0.335 0.000 1.161 110 I CB -0.007 37.822 38.000 -0.285 0.000 1.012 110 I HN 0.389 nan 8.210 nan 0.000 0.421 111 I N 3.928 124.347 120.570 -0.253 0.000 2.668 111 I HA 0.096 4.266 4.170 0.000 0.000 0.285 111 I C 1.480 177.491 176.117 -0.177 0.000 1.168 111 I CA 1.414 62.592 61.300 -0.203 0.000 1.424 111 I CB -0.109 37.813 38.000 -0.130 0.000 1.377 111 I HN 0.622 nan 8.210 nan 0.000 0.560 112 G N 6.157 114.867 108.800 -0.150 0.000 2.157 112 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 112 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 112 G C 0.516 175.341 174.900 -0.125 0.000 0.979 112 G CA -0.196 44.838 45.100 -0.110 0.000 0.650 112 G HN 0.594 nan 8.290 nan 0.000 0.529 113 R N -0.655 119.732 120.500 -0.188 0.000 2.843 113 R HA 0.737 5.077 4.340 0.000 0.000 0.232 113 R C -0.550 175.680 176.300 -0.117 0.000 1.305 113 R CA -0.346 55.639 56.100 -0.191 0.000 1.096 113 R CB 0.742 30.828 30.300 -0.357 0.000 1.455 113 R HN 0.106 nan 8.270 nan 0.000 0.520 114 T N 1.440 115.953 114.554 -0.068 0.000 2.786 114 T HA 0.303 4.653 4.350 0.000 0.000 0.283 114 T C -0.669 174.030 174.700 -0.001 0.000 0.992 114 T CA -0.576 61.513 62.100 -0.019 0.000 0.954 114 T CB 1.203 70.079 68.868 0.014 0.000 0.934 114 T HN 0.233 nan 8.240 nan 0.000 0.440 115 M N 4.493 124.086 119.600 -0.012 0.000 2.180 115 M HA 0.506 4.986 4.480 0.000 0.000 0.358 115 M C -1.179 175.102 176.300 -0.030 0.000 1.233 115 M CA -0.201 55.085 55.300 -0.024 0.000 1.114 115 M CB 0.423 33.052 32.600 0.049 0.000 1.594 115 M HN 0.366 nan 8.290 nan 0.000 0.467 116 V N 5.304 125.185 119.914 -0.055 0.000 2.709 116 V HA 0.595 4.715 4.120 0.000 0.000 0.308 116 V C -1.224 174.817 176.094 -0.088 0.000 1.062 116 V CA -0.969 61.247 62.300 -0.140 0.000 0.901 116 V CB 1.991 33.602 31.823 -0.354 0.000 1.003 116 V HN 0.621 nan 8.190 nan 0.000 0.425 117 V N 4.862 124.733 119.914 -0.072 0.000 2.417 117 V HA 0.550 4.671 4.120 0.000 0.000 0.291 117 V C -0.261 175.781 176.094 -0.087 0.000 1.024 117 V CA -0.225 62.098 62.300 0.039 0.000 0.861 117 V CB 1.149 33.031 31.823 0.098 0.000 0.985 117 V HN 0.900 nan 8.190 nan 0.000 0.436 118 H N 4.066 123.193 119.070 0.094 0.000 2.495 118 H HA 0.253 4.809 4.556 0.001 0.000 0.350 118 H C 0.764 176.214 175.328 0.203 0.000 1.202 118 H CA 0.431 56.549 56.048 0.117 0.000 1.322 118 H CB 1.774 31.603 29.762 0.110 0.000 1.544 118 H HN 0.878 nan 8.280 nan 0.000 0.565 119 E N 1.119 121.511 120.200 0.321 0.000 2.152 119 E HA -0.028 4.322 4.350 0.000 0.000 0.192 119 E C -0.129 176.604 176.600 0.222 0.000 0.983 119 E CA 0.929 57.500 56.400 0.284 0.000 0.818 119 E CB 0.463 30.265 29.700 0.171 0.000 0.758 119 E HN 0.291 nan 8.360 nan 0.000 0.467 120 K N 0.649 121.134 120.400 0.141 0.000 2.280 120 K HA 0.396 4.716 4.320 0.000 0.000 0.234 120 K C -2.631 173.960 176.600 -0.014 0.000 1.028 120 K CA -2.928 53.365 56.287 0.011 0.000 0.882 120 K CB 1.494 34.006 32.500 0.021 0.000 1.194 120 K HN -0.095 nan 8.250 nan 0.000 0.458 121 P HA -0.015 nan 4.420 nan 0.000 0.271 121 P C -1.127 176.205 177.300 0.053 0.000 1.218 121 P CA -0.087 63.002 63.100 -0.019 0.000 0.780 121 P CB 0.451 32.133 31.700 -0.032 0.000 0.901 122 D N 1.478 121.950 120.400 0.121 0.000 2.277 122 D HA 0.016 4.656 4.640 0.000 0.000 0.249 122 D C 0.709 177.102 176.300 0.155 0.000 1.134 122 D CA 0.034 54.154 54.000 0.200 0.000 0.863 122 D CB 0.390 41.421 40.800 0.384 0.000 1.143 122 D HN 0.166 nan 8.370 nan 0.000 0.458 123 D N 2.520 123.000 120.400 0.133 0.000 2.178 123 D HA -0.118 4.523 4.640 0.000 0.000 0.201 123 D C 1.035 177.406 176.300 0.119 0.000 0.980 123 D CA 0.471 54.530 54.000 0.098 0.000 0.842 123 D CB 0.123 40.969 40.800 0.077 0.000 0.948 123 D HN 0.354 nan 8.370 nan 0.000 0.472 124 L N -1.802 119.542 121.223 0.202 0.000 4.192 124 L HA -0.183 4.157 4.340 0.000 0.000 0.403 124 L C 1.201 178.115 176.870 0.072 0.000 1.163 124 L CA 0.944 55.847 54.840 0.104 0.000 0.937 124 L CB -2.016 40.068 42.059 0.043 0.000 2.134 124 L HN 0.221 nan 8.230 nan 0.000 0.754 125 G N -0.945 107.985 108.800 0.217 0.000 2.162 125 G HA2 -0.368 3.593 3.960 0.000 0.000 0.260 125 G HA3 -0.368 3.593 3.960 0.000 0.000 0.260 125 G C 0.953 175.885 174.900 0.053 0.000 0.976 125 G CA 0.473 45.661 45.100 0.146 0.000 0.655 125 G HN 0.487 nan 8.290 nan 0.000 0.533 126 R N 0.264 120.792 120.500 0.047 0.000 2.507 126 R HA 0.305 4.645 4.340 0.000 0.000 0.298 126 R C 2.258 178.570 176.300 0.019 0.000 0.999 126 R CA 0.426 56.540 56.100 0.022 0.000 1.082 126 R CB 0.370 30.680 30.300 0.016 0.000 1.246 126 R HN 0.287 nan 8.270 nan 0.000 0.553 127 G N 0.616 109.430 108.800 0.022 0.000 2.421 127 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 127 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 127 G C 1.097 176.001 174.900 0.006 0.000 1.143 127 G CA 0.880 45.988 45.100 0.012 0.000 0.784 127 G HN 0.462 nan 8.290 nan 0.000 0.541 128 G N -0.351 108.451 108.800 0.004 0.000 2.195 128 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 128 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 128 G C 0.192 175.091 174.900 -0.001 0.000 0.990 128 G CA 0.435 45.535 45.100 0.001 0.000 0.639 128 G HN 1.028 nan 8.290 nan 0.000 0.514 129 N N -0.076 118.623 118.700 -0.003 0.000 2.457 129 N HA 0.526 5.266 4.740 0.000 0.000 0.290 129 N C 0.721 176.226 175.510 -0.009 0.000 1.232 129 N CA -0.409 52.638 53.050 -0.006 0.000 0.852 129 N CB 0.989 39.472 38.487 -0.007 0.000 1.313 129 N HN 0.042 nan 8.380 nan 0.000 0.522 130 E N -0.230 119.964 120.200 -0.009 0.000 2.058 130 E HA -0.273 4.077 4.350 0.000 0.000 0.194 130 E C 0.738 177.325 176.600 -0.022 0.000 0.997 130 E CA 1.415 57.808 56.400 -0.011 0.000 0.801 130 E CB 0.037 29.732 29.700 -0.009 0.000 0.746 130 E HN 0.707 nan 8.360 nan 0.000 0.450 131 E N 0.442 120.625 120.200 -0.028 0.000 2.187 131 E HA -0.191 4.159 4.350 0.000 0.000 0.199 131 E C 1.947 178.501 176.600 -0.077 0.000 1.004 131 E CA 1.315 57.685 56.400 -0.050 0.000 0.813 131 E CB -0.375 29.300 29.700 -0.041 0.000 0.736 131 E HN 0.032 nan 8.360 nan 0.000 0.468 132 S N -1.193 114.478 115.700 -0.048 0.000 2.368 132 S HA -0.167 4.303 4.470 0.000 0.000 0.225 132 S C 1.942 176.530 174.600 -0.020 0.000 1.030 132 S CA 1.945 60.122 58.200 -0.037 0.000 0.999 132 S CB -0.660 62.541 63.200 0.002 0.000 0.844 132 S HN 0.655 nan 8.310 nan 0.000 0.459 133 T N -1.227 113.324 114.554 -0.006 0.000 3.163 133 T HA 0.146 4.496 4.350 0.000 0.000 0.260 133 T C 1.412 176.130 174.700 0.031 0.000 1.156 133 T CA 0.587 62.698 62.100 0.018 0.000 1.072 133 T CB -0.062 68.809 68.868 0.004 0.000 0.937 133 T HN 0.318 nan 8.240 nan 0.000 0.528 134 K N 0.675 121.052 120.400 -0.039 0.000 2.266 134 K HA 0.114 4.434 4.320 0.000 0.000 0.209 134 K C 2.084 178.512 176.600 -0.286 0.000 1.065 134 K CA 1.331 57.579 56.287 -0.064 0.000 0.946 134 K CB 0.356 32.799 32.500 -0.096 0.000 1.069 134 K HN 0.487 nan 8.250 nan 0.000 0.472 135 T N -3.552 110.705 114.554 -0.495 0.000 3.087 135 T HA 0.225 4.575 4.350 0.000 0.000 0.283 135 T C 1.032 175.215 174.700 -0.861 0.000 0.956 135 T CA 0.513 62.176 62.100 -0.728 0.000 0.894 135 T CB 1.028 69.679 68.868 -0.362 0.000 1.160 135 T HN 0.348 nan 8.240 nan 0.000 0.532 136 G N 2.695 111.030 108.800 -0.774 0.000 2.153 136 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 136 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 136 G C 0.382 175.219 174.900 -0.105 0.000 0.994 136 G CA 0.080 45.004 45.100 -0.294 0.000 0.698 136 G HN 0.685 nan 8.290 nan 0.000 0.521 137 N N -2.272 116.351 118.700 -0.128 0.000 2.725 137 N HA -0.277 4.463 4.740 0.000 0.000 0.249 137 N C 1.484 176.970 175.510 -0.039 0.000 1.103 137 N CA 1.462 54.475 53.050 -0.061 0.000 0.707 137 N CB -1.334 37.137 38.487 -0.027 0.000 1.043 137 N HN 1.520 nan 8.380 nan 0.000 0.553 138 A N -0.056 122.718 122.820 -0.078 0.000 2.119 138 A HA 0.391 4.711 4.320 0.000 0.000 0.216 138 A C 1.566 179.145 177.584 -0.008 0.000 1.152 138 A CA 1.918 53.913 52.037 -0.069 0.000 0.708 138 A CB -0.194 18.697 19.000 -0.181 0.000 0.805 138 A HN 1.250 nan 8.150 nan 0.000 0.460 139 G N -0.608 108.193 108.800 0.003 0.000 2.642 139 G HA2 -0.058 3.902 3.960 0.000 0.000 0.231 139 G HA3 -0.058 3.902 3.960 0.000 0.000 0.231 139 G C 0.339 175.394 174.900 0.258 0.000 1.338 139 G CA 0.336 45.498 45.100 0.102 0.000 0.883 139 G HN 1.786 nan 8.290 nan 0.000 0.570 140 S N -0.168 115.653 115.700 0.202 0.000 2.569 140 S HA 0.405 4.876 4.470 0.000 0.000 0.274 140 S C 0.558 175.284 174.600 0.209 0.000 1.353 140 S CA 0.779 59.090 58.200 0.185 0.000 1.023 140 S CB 0.541 63.801 63.200 0.101 0.000 0.876 140 S HN 0.869 nan 8.310 nan 0.000 0.540 141 R N 1.954 122.485 120.500 0.052 0.000 2.204 141 R HA 0.337 4.677 4.340 0.000 0.000 0.341 141 R C 0.388 176.640 176.300 -0.080 0.000 1.035 141 R CA -0.370 55.644 56.100 -0.143 0.000 0.887 141 R CB 0.233 30.404 30.300 -0.216 0.000 1.114 141 R HN 0.642 nan 8.270 nan 0.000 0.473 142 L N 1.266 122.450 121.223 -0.064 0.000 2.179 142 L HA 0.147 4.488 4.340 0.000 0.000 0.208 142 L C 0.886 177.724 176.870 -0.054 0.000 1.096 142 L CA 0.708 55.526 54.840 -0.037 0.000 0.779 142 L CB -0.017 42.032 42.059 -0.017 0.000 0.922 142 L HN 0.636 nan 8.230 nan 0.000 0.443 143 A N -1.075 121.699 122.820 -0.076 0.000 2.604 143 A HA 0.638 4.958 4.320 0.000 0.000 0.295 143 A C -1.065 176.477 177.584 -0.070 0.000 1.067 143 A CA -0.536 51.465 52.037 -0.060 0.000 0.683 143 A CB 1.163 20.138 19.000 -0.043 0.000 1.281 143 A HN 0.211 nan 8.150 nan 0.000 0.407 144 c N -1.004 117.565 118.600 -0.051 0.000 3.320 144 c HA 1.062 5.632 4.570 0.000 0.000 0.335 144 c C 0.061 174.139 174.090 -0.020 0.000 1.430 144 c CA -0.139 56.161 56.329 -0.048 0.000 1.271 144 c CB 1.185 43.642 42.510 -0.088 0.000 1.609 144 c HN 2.613 nan 8.230 nan 0.000 0.457 145 G N -0.660 108.134 108.800 -0.010 0.000 2.616 145 G HA2 0.657 4.617 3.960 0.000 0.000 0.294 145 G HA3 0.657 4.617 3.960 0.000 0.000 0.294 145 G C -1.370 173.530 174.900 -0.000 0.000 1.489 145 G CA 0.169 45.270 45.100 0.000 0.000 0.836 145 G HN 2.253 nan 8.290 nan 0.000 0.527 146 V N 1.911 121.822 119.914 -0.005 0.000 2.546 146 V HA 0.644 4.764 4.120 0.000 0.000 0.284 146 V C 0.387 176.466 176.094 -0.024 0.000 1.050 146 V CA -0.773 61.515 62.300 -0.021 0.000 0.981 146 V CB 0.550 32.361 31.823 -0.020 0.000 0.990 146 V HN 0.579 nan 8.190 nan 0.000 0.474 147 I N 7.141 127.671 120.570 -0.068 0.000 2.452 147 I HA 0.463 4.633 4.170 0.000 0.000 0.287 147 I C 1.007 177.074 176.117 -0.084 0.000 1.079 147 I CA 0.571 61.811 61.300 -0.100 0.000 1.387 147 I CB 0.370 38.197 38.000 -0.288 0.000 1.404 147 I HN 0.828 nan 8.210 nan 0.000 0.522 148 G N 6.402 115.186 108.800 -0.027 0.000 2.511 148 G HA2 0.677 4.637 3.960 0.000 0.000 0.318 148 G HA3 0.677 4.637 3.960 0.000 0.000 0.318 148 G C -0.530 174.374 174.900 0.006 0.000 1.210 148 G CA -0.855 44.236 45.100 -0.015 0.000 0.969 148 G HN 0.477 nan 8.290 nan 0.000 0.484 149 I N 1.085 121.658 120.570 0.005 0.000 2.588 149 I HA 0.360 4.530 4.170 0.000 0.000 0.283 149 I C 0.918 177.063 176.117 0.046 0.000 1.119 149 I CA 0.092 61.405 61.300 0.022 0.000 1.419 149 I CB 1.192 39.198 38.000 0.011 0.000 1.394 149 I HN 0.519 nan 8.210 nan 0.000 0.562 150 A N 6.994 129.856 122.820 0.070 0.000 2.313 150 A HA 0.545 4.865 4.320 0.000 0.000 0.323 150 A C -0.213 177.409 177.584 0.063 0.000 1.133 150 A CA -0.761 51.325 52.037 0.083 0.000 0.847 150 A CB 1.214 20.296 19.000 0.136 0.000 1.308 150 A HN 0.724 nan 8.150 nan 0.000 0.475 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.311 56.287 0.040 0.000 0.838 151 K CB 0.000 32.519 32.500 0.032 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543