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 2hve_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANCERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVGLKFM QASEDLLKEH DATA SEQUENCE YVDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGGD SVESAEKEIG LWFHPEELVD YTSCAQNWIY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.133 177.584 -0.751 0.000 1.274 2 A CA 0.000 51.478 52.037 -0.932 0.000 0.836 2 A CB 0.000 18.661 19.000 -0.565 0.000 0.831 3 N N -1.870 116.493 118.700 -0.561 0.000 6.624 3 N HA 0.025 4.766 4.740 0.000 0.000 0.116 3 N C -0.382 175.034 175.510 -0.157 0.000 0.954 3 N CA -0.057 52.846 53.050 -0.246 0.000 1.155 3 N CB 0.158 38.564 38.487 -0.134 0.000 1.396 3 N HN 1.569 nan 8.380 nan 0.000 1.009 4 C N 1.388 120.636 119.300 -0.086 0.000 2.780 4 C HA 0.339 4.799 4.460 0.000 0.000 0.287 4 C C 0.972 175.951 174.990 -0.019 0.000 1.288 4 C CA -0.467 58.521 59.018 -0.050 0.000 1.713 4 C CB -1.744 25.965 27.740 -0.052 0.000 1.955 4 C HN 0.651 nan 8.230 nan 0.000 0.613 5 E N 2.105 122.302 120.200 -0.005 0.000 2.442 5 E HA 0.199 4.549 4.350 0.000 0.000 0.262 5 E C -0.135 176.470 176.600 0.009 0.000 1.004 5 E CA 0.490 56.894 56.400 0.007 0.000 0.928 5 E CB 0.505 30.217 29.700 0.020 0.000 0.937 5 E HN 0.633 nan 8.360 nan 0.000 0.446 6 R N 2.202 122.702 120.500 0.000 0.000 2.807 6 R HA 0.455 4.795 4.340 0.000 0.000 0.276 6 R C -0.678 175.624 176.300 0.004 0.000 0.979 6 R CA -0.834 55.263 56.100 -0.005 0.000 0.928 6 R CB 2.259 32.549 30.300 -0.018 0.000 1.191 6 R HN 0.478 nan 8.270 nan 0.000 0.471 7 T N 0.464 115.022 114.554 0.006 0.000 2.887 7 T HA 0.540 4.890 4.350 0.000 0.000 0.292 7 T C -1.773 172.980 174.700 0.089 0.000 1.087 7 T CA -0.564 61.558 62.100 0.036 0.000 1.009 7 T CB 1.076 69.934 68.868 -0.017 0.000 1.203 7 T HN 0.359 nan 8.240 nan 0.000 0.518 8 F N 4.201 124.132 119.950 -0.031 0.000 2.411 8 F HA 0.710 5.237 4.527 0.000 0.000 0.352 8 F C -1.134 174.630 175.800 -0.060 0.000 1.123 8 F CA -1.219 56.763 58.000 -0.030 0.000 1.044 8 F CB 0.634 39.650 39.000 0.026 0.000 1.135 8 F HN 0.290 nan 8.300 nan 0.000 0.461 9 I N 5.853 125.972 120.570 -0.752 0.000 2.436 9 I HA 0.559 4.729 4.170 0.000 0.000 0.289 9 I C -0.512 175.072 176.117 -0.889 0.000 1.010 9 I CA -0.809 60.100 61.300 -0.651 0.000 1.098 9 I CB 1.171 38.898 38.000 -0.455 0.000 1.266 9 I HN 0.735 nan 8.210 nan 0.000 0.434 10 A N 7.489 129.914 122.820 -0.658 0.000 2.343 10 A HA 0.775 5.095 4.320 0.000 0.000 0.316 10 A C -0.480 176.983 177.584 -0.201 0.000 1.104 10 A CA -0.548 51.179 52.037 -0.516 0.000 0.768 10 A CB 0.970 19.595 19.000 -0.625 0.000 1.213 10 A HN 0.636 nan 8.150 nan 0.000 0.456 11 I N 2.801 123.293 120.570 -0.130 0.000 2.416 11 I HA 0.146 4.316 4.170 0.000 0.000 0.288 11 I C 0.514 176.624 176.117 -0.013 0.000 1.051 11 I CA -0.125 61.158 61.300 -0.030 0.000 1.375 11 I CB 0.989 38.992 38.000 0.005 0.000 1.407 11 I HN 0.642 nan 8.210 nan 0.000 0.516 12 K N 7.193 127.610 120.400 0.028 0.000 2.120 12 K HA 0.219 4.539 4.320 0.000 0.000 0.245 12 K C -1.639 174.965 176.600 0.007 0.000 1.024 12 K CA -1.319 54.979 56.287 0.018 0.000 0.906 12 K CB 0.301 32.868 32.500 0.112 0.000 1.051 12 K HN 0.234 nan 8.250 nan 0.000 0.491 13 P HA -0.203 nan 4.420 nan 0.000 0.218 13 P C 0.445 177.780 177.300 0.058 0.000 1.148 13 P CA 1.326 64.402 63.100 -0.040 0.000 0.822 13 P CB 0.071 31.683 31.700 -0.146 0.000 0.784 14 D N -0.706 119.778 120.400 0.141 0.000 2.117 14 D HA -0.110 4.530 4.640 0.000 0.000 0.198 14 D C 2.243 178.603 176.300 0.100 0.000 0.982 14 D CA 1.671 55.767 54.000 0.161 0.000 0.828 14 D CB -1.627 39.310 40.800 0.229 0.000 0.967 14 D HN 0.140 nan 8.370 nan 0.000 0.464 15 G N 0.923 109.778 108.800 0.091 0.000 2.440 15 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 15 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 15 G C 1.888 176.807 174.900 0.031 0.000 1.154 15 G CA 1.426 46.556 45.100 0.049 0.000 0.767 15 G HN 0.319 nan 8.290 nan 0.000 0.552 16 V N 0.258 120.206 119.914 0.057 0.000 2.323 16 V HA -0.154 3.966 4.120 0.000 0.000 0.244 16 V C 2.928 179.056 176.094 0.056 0.000 1.041 16 V CA 1.719 64.063 62.300 0.074 0.000 1.025 16 V CB -0.455 31.458 31.823 0.150 0.000 0.656 16 V HN 0.282 nan 8.190 nan 0.000 0.451 17 Q N 0.299 120.134 119.800 0.059 0.000 2.135 17 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 17 Q C 2.138 178.158 176.000 0.034 0.000 0.981 17 Q CA 1.365 57.198 55.803 0.050 0.000 0.856 17 Q CB -0.255 28.518 28.738 0.058 0.000 0.902 17 Q HN 0.594 nan 8.270 nan 0.000 0.425 18 R N -0.514 120.004 120.500 0.029 0.000 2.356 18 R HA 0.149 4.489 4.340 0.000 0.000 0.234 18 R C 0.733 177.020 176.300 -0.021 0.000 0.929 18 R CA 0.446 56.554 56.100 0.013 0.000 1.084 18 R CB 0.205 30.520 30.300 0.024 0.000 1.105 18 R HN 0.291 nan 8.270 nan 0.000 0.515 19 G N 1.221 110.006 108.800 -0.025 0.000 2.221 19 G HA2 -0.257 3.704 3.960 0.000 0.000 0.265 19 G HA3 -0.257 3.704 3.960 0.000 0.000 0.265 19 G C 0.350 175.192 174.900 -0.097 0.000 1.041 19 G CA -0.092 44.979 45.100 -0.047 0.000 0.807 19 G HN 0.359 nan 8.290 nan 0.000 0.502 20 L N -0.390 120.760 121.223 -0.121 0.000 2.667 20 L HA 0.177 4.517 4.340 0.000 0.000 0.232 20 L C 2.468 179.252 176.870 -0.142 0.000 1.138 20 L CA -0.172 54.536 54.840 -0.220 0.000 0.921 20 L CB 0.395 42.278 42.059 -0.294 0.000 1.180 20 L HN 0.207 nan 8.230 nan 0.000 0.487 21 V N 0.483 120.352 119.914 -0.075 0.000 2.295 21 V HA -0.208 3.912 4.120 0.000 0.000 0.246 21 V C 2.562 178.646 176.094 -0.017 0.000 1.049 21 V CA 2.328 64.608 62.300 -0.034 0.000 1.024 21 V CB -0.941 30.859 31.823 -0.038 0.000 0.648 21 V HN 0.589 nan 8.190 nan 0.000 0.447 22 G N -0.534 108.247 108.800 -0.032 0.000 2.402 22 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 22 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 22 G C 1.493 176.397 174.900 0.007 0.000 1.162 22 G CA 0.975 46.073 45.100 -0.003 0.000 0.777 22 G HN 0.514 nan 8.290 nan 0.000 0.539 23 E N 0.755 120.927 120.200 -0.048 0.000 2.085 23 E HA -0.104 4.246 4.350 0.000 0.000 0.194 23 E C 2.382 178.991 176.600 0.015 0.000 0.994 23 E CA 0.964 57.335 56.400 -0.049 0.000 0.801 23 E CB -0.393 29.180 29.700 -0.213 0.000 0.743 23 E HN 0.519 nan 8.360 nan 0.000 0.453 24 I N -0.101 120.476 120.570 0.012 0.000 2.202 24 I HA -0.224 3.946 4.170 0.000 0.000 0.242 24 I C 2.331 178.577 176.117 0.214 0.000 1.091 24 I CA 0.921 62.289 61.300 0.113 0.000 1.368 24 I CB -0.227 37.824 38.000 0.085 0.000 1.058 24 I HN 0.136 nan 8.210 nan 0.000 0.410 25 I N 0.637 121.322 120.570 0.191 0.000 2.208 25 I HA -0.357 3.813 4.170 0.000 0.000 0.245 25 I C 2.637 178.902 176.117 0.247 0.000 1.097 25 I CA 1.418 62.899 61.300 0.302 0.000 1.363 25 I CB -0.463 37.706 38.000 0.281 0.000 1.051 25 I HN 0.219 nan 8.210 nan 0.000 0.413 26 K N 1.074 121.567 120.400 0.155 0.000 2.089 26 K HA -0.235 4.085 4.320 0.000 0.000 0.210 26 K C 2.308 178.942 176.600 0.056 0.000 1.048 26 K CA 1.623 57.972 56.287 0.104 0.000 0.926 26 K CB -0.056 32.484 32.500 0.068 0.000 0.714 26 K HN 0.286 nan 8.250 nan 0.000 0.448 27 R N -0.674 119.851 120.500 0.041 0.000 2.081 27 R HA -0.118 4.222 4.340 0.000 0.000 0.235 27 R C 2.362 178.519 176.300 -0.238 0.000 1.131 27 R CA 1.543 57.592 56.100 -0.085 0.000 0.960 27 R CB -0.374 29.866 30.300 -0.099 0.000 0.856 27 R HN 0.209 nan 8.270 nan 0.000 0.436 28 F N 1.288 121.050 119.950 -0.313 0.000 2.186 28 F HA -0.087 4.440 4.527 0.000 0.000 0.299 28 F C 2.374 177.949 175.800 -0.376 0.000 1.090 28 F CA 1.157 58.806 58.000 -0.586 0.000 1.307 28 F CB -0.244 37.772 39.000 -1.641 0.000 1.019 28 F HN 0.034 nan 8.300 nan 0.000 0.489 29 E N 0.145 120.348 120.200 0.005 0.000 2.031 29 E HA -0.283 4.067 4.350 0.000 0.000 0.193 29 E C 2.263 178.897 176.600 0.057 0.000 0.994 29 E CA 1.533 58.038 56.400 0.175 0.000 0.800 29 E CB -0.402 29.440 29.700 0.237 0.000 0.752 29 E HN 0.582 nan 8.360 nan 0.000 0.447 30 Q N 1.153 120.949 119.800 -0.005 0.000 2.224 30 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 30 Q C 1.911 177.842 176.000 -0.115 0.000 0.970 30 Q CA 1.352 57.128 55.803 -0.044 0.000 0.865 30 Q CB -0.138 28.575 28.738 -0.042 0.000 0.922 30 Q HN -0.063 nan 8.270 nan 0.000 0.445 31 K N 0.710 121.000 120.400 -0.182 0.000 2.147 31 K HA -0.075 4.245 4.320 0.000 0.000 0.205 31 K C 1.119 177.480 176.600 -0.397 0.000 1.049 31 K CA 1.754 57.851 56.287 -0.317 0.000 0.936 31 K CB -0.362 31.887 32.500 -0.419 0.000 0.722 31 K HN 0.533 nan 8.250 nan 0.000 0.446 32 G N -1.824 106.819 108.800 -0.261 0.000 2.168 32 G HA2 -0.182 3.779 3.960 0.000 0.000 0.197 32 G HA3 -0.182 3.779 3.960 0.000 0.000 0.197 32 G C -0.204 174.636 174.900 -0.101 0.000 0.997 32 G CA -0.161 44.818 45.100 -0.202 0.000 0.658 32 G HN 0.121 nan 8.290 nan 0.000 0.513 33 F N 1.195 121.217 119.950 0.120 0.000 2.418 33 F HA 0.584 5.111 4.527 0.000 0.000 0.341 33 F C 1.160 177.243 175.800 0.472 0.000 1.120 33 F CA -0.682 57.484 58.000 0.276 0.000 1.232 33 F CB 0.743 39.907 39.000 0.273 0.000 1.175 33 F HN 0.132 nan 8.300 nan 0.000 0.569 34 R N 3.412 124.278 120.500 0.610 0.000 2.297 34 R HA 0.362 4.703 4.340 0.000 0.000 0.308 34 R C -0.836 175.593 176.300 0.215 0.000 1.029 34 R CA -0.655 55.649 56.100 0.340 0.000 0.929 34 R CB 0.558 30.881 30.300 0.039 0.000 1.046 34 R HN 0.753 nan 8.270 nan 0.000 0.461 35 L N 5.864 127.065 121.223 -0.036 0.000 2.418 35 L HA 0.043 4.383 4.340 0.000 0.000 0.274 35 L C 0.299 177.027 176.870 -0.237 0.000 1.135 35 L CA -0.040 54.433 54.840 -0.612 0.000 0.870 35 L CB 1.286 43.037 42.059 -0.512 0.000 1.154 35 L HN 0.723 nan 8.230 nan 0.000 0.462 36 V N 4.012 123.711 119.914 -0.358 0.000 2.908 36 V HA 0.291 4.411 4.120 0.000 0.000 0.240 36 V C 0.806 176.768 176.094 -0.219 0.000 1.117 36 V CA 0.694 62.875 62.300 -0.199 0.000 1.133 36 V CB 0.885 32.576 31.823 -0.219 0.000 0.857 36 V HN 0.843 nan 8.190 nan 0.000 0.478 37 G N 0.158 108.732 108.800 -0.377 0.000 2.682 37 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 37 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 37 G C -2.164 172.681 174.900 -0.092 0.000 1.391 37 G CA -0.353 44.551 45.100 -0.327 0.000 0.990 37 G HN 0.061 nan 8.290 nan 0.000 0.501 38 L N 1.492 122.856 121.223 0.234 0.000 2.676 38 L HA 0.614 4.954 4.340 0.000 0.000 0.262 38 L C -0.674 176.325 176.870 0.215 0.000 0.965 38 L CA -0.638 54.318 54.840 0.193 0.000 0.920 38 L CB 1.336 43.399 42.059 0.007 0.000 1.260 38 L HN 0.747 nan 8.230 nan 0.000 0.422 39 K N 3.148 123.648 120.400 0.167 0.000 2.395 39 K HA 0.766 5.086 4.320 0.000 0.000 0.245 39 K C -1.474 175.216 176.600 0.150 0.000 1.017 39 K CA -0.801 55.529 56.287 0.071 0.000 0.852 39 K CB 2.428 34.863 32.500 -0.108 0.000 1.311 39 K HN 0.241 nan 8.250 nan 0.000 0.452 40 F N 2.825 122.754 119.950 -0.035 0.000 2.539 40 F HA 0.564 5.091 4.527 0.000 0.000 0.318 40 F C -1.332 174.452 175.800 -0.026 0.000 1.135 40 F CA -0.727 57.258 58.000 -0.025 0.000 0.915 40 F CB 1.685 40.674 39.000 -0.019 0.000 1.176 40 F HN 0.687 nan 8.300 nan 0.000 0.440 41 M N 4.455 123.784 119.600 -0.452 0.000 2.490 41 M HA 0.364 4.845 4.480 0.000 0.000 0.286 41 M C -1.915 174.173 176.300 -0.353 0.000 1.185 41 M CA -0.870 54.238 55.300 -0.321 0.000 0.912 41 M CB 2.235 34.756 32.600 -0.132 0.000 1.744 41 M HN 0.604 nan 8.290 nan 0.000 0.494 42 Q N 2.132 121.750 119.800 -0.302 0.000 2.323 42 Q HA 0.620 4.960 4.340 0.000 0.000 0.257 42 Q C -0.653 175.230 176.000 -0.196 0.000 1.022 42 Q CA -0.167 55.472 55.803 -0.273 0.000 0.919 42 Q CB 1.327 29.885 28.738 -0.301 0.000 1.220 42 Q HN 0.813 nan 8.270 nan 0.000 0.427 43 A N 3.615 126.354 122.820 -0.136 0.000 2.409 43 A HA 0.291 4.611 4.320 0.000 0.000 0.267 43 A C 0.222 177.807 177.584 0.001 0.000 1.127 43 A CA -0.252 51.716 52.037 -0.115 0.000 0.795 43 A CB 0.325 19.277 19.000 -0.080 0.000 1.061 43 A HN 0.862 nan 8.150 nan 0.000 0.502 44 S N 2.243 117.917 115.700 -0.043 0.000 2.568 44 S HA 0.052 4.522 4.470 0.000 0.000 0.282 44 S C 0.725 175.313 174.600 -0.020 0.000 1.338 44 S CA 0.286 58.516 58.200 0.048 0.000 1.045 44 S CB 0.522 63.694 63.200 -0.047 0.000 0.873 44 S HN 0.728 nan 8.310 nan 0.000 0.516 45 E N 1.415 121.538 120.200 -0.128 0.000 2.130 45 E HA -0.206 4.144 4.350 0.000 0.000 0.196 45 E C 1.143 177.685 176.600 -0.097 0.000 0.998 45 E CA 1.642 57.926 56.400 -0.193 0.000 0.806 45 E CB -0.156 29.355 29.700 -0.315 0.000 0.738 45 E HN 0.711 nan 8.360 nan 0.000 0.459 46 D N 0.659 121.004 120.400 -0.092 0.000 2.092 46 D HA -0.169 4.472 4.640 0.000 0.000 0.193 46 D C 1.971 178.217 176.300 -0.090 0.000 0.994 46 D CA 0.699 54.658 54.000 -0.069 0.000 0.828 46 D CB -0.393 40.362 40.800 -0.074 0.000 0.963 46 D HN 0.075 nan 8.370 nan 0.000 0.450 47 L N 0.805 121.924 121.223 -0.172 0.000 2.012 47 L HA -0.146 4.194 4.340 0.000 0.000 0.210 47 L C 2.147 178.874 176.870 -0.238 0.000 1.073 47 L CA 1.542 56.199 54.840 -0.306 0.000 0.748 47 L CB -0.786 40.955 42.059 -0.530 0.000 0.891 47 L HN 0.060 nan 8.230 nan 0.000 0.431 48 L N -0.844 120.294 121.223 -0.142 0.000 2.131 48 L HA -0.225 4.116 4.340 0.000 0.000 0.210 48 L C 2.572 179.566 176.870 0.207 0.000 1.092 48 L CA 1.467 56.341 54.840 0.056 0.000 0.759 48 L CB -0.558 41.560 42.059 0.099 0.000 0.903 48 L HN 0.292 nan 8.230 nan 0.000 0.435 49 K N -0.288 120.195 120.400 0.138 0.000 2.062 49 K HA -0.182 4.139 4.320 0.000 0.000 0.205 49 K C 2.073 178.801 176.600 0.213 0.000 1.051 49 K CA 0.995 57.440 56.287 0.263 0.000 0.941 49 K CB 0.004 32.630 32.500 0.210 0.000 0.719 49 K HN 0.025 nan 8.250 nan 0.000 0.440 50 E N 0.322 120.575 120.200 0.088 0.000 2.150 50 E HA -0.205 4.145 4.350 0.000 0.000 0.193 50 E C 1.773 178.408 176.600 0.058 0.000 0.985 50 E CA 1.422 57.847 56.400 0.042 0.000 0.814 50 E CB -0.048 29.635 29.700 -0.029 0.000 0.752 50 E HN 0.365 nan 8.360 nan 0.000 0.466 51 H N -1.442 117.603 119.070 -0.041 0.000 2.307 51 H HA -0.072 4.484 4.556 0.000 0.000 0.303 51 H C 0.677 175.977 175.328 -0.048 0.000 1.073 51 H CA 1.714 57.719 56.048 -0.073 0.000 1.338 51 H CB -0.201 29.491 29.762 -0.116 0.000 1.389 51 H HN 0.185 nan 8.280 nan 0.000 0.503 52 Y N 0.126 120.512 120.300 0.143 0.000 2.537 52 Y HA 0.100 4.650 4.550 0.000 0.000 0.303 52 Y C 2.024 178.051 175.900 0.212 0.000 1.176 52 Y CA 0.228 58.423 58.100 0.158 0.000 1.273 52 Y CB -0.219 38.418 38.460 0.295 0.000 1.110 52 Y HN 0.168 nan 8.280 nan 0.000 0.518 53 V N 0.495 120.540 119.914 0.219 0.000 2.278 53 V HA -0.332 3.789 4.120 0.000 0.000 0.251 53 V C 1.606 177.723 176.094 0.038 0.000 1.062 53 V CA 2.634 65.005 62.300 0.118 0.000 1.038 53 V CB -0.044 31.808 31.823 0.048 0.000 0.646 53 V HN 0.374 nan 8.190 nan 0.000 0.447 54 D N -0.250 120.183 120.400 0.055 0.000 2.350 54 D HA -0.026 4.614 4.640 0.000 0.000 0.216 54 D C 1.362 177.666 176.300 0.008 0.000 0.968 54 D CA 0.951 54.964 54.000 0.022 0.000 0.894 54 D CB -0.081 40.745 40.800 0.043 0.000 0.909 54 D HN 0.473 nan 8.370 nan 0.000 0.520 55 L N 0.102 121.353 121.223 0.046 0.000 3.017 55 L HA 0.212 4.553 4.340 0.000 0.000 0.255 55 L C 1.898 178.639 176.870 -0.215 0.000 1.247 55 L CA -0.210 54.622 54.840 -0.012 0.000 1.038 55 L CB 0.370 42.500 42.059 0.118 0.000 1.380 55 L HN -0.203 nan 8.230 nan 0.000 0.548 56 K N 1.199 121.320 120.400 -0.465 0.000 2.025 56 K HA -0.193 4.127 4.320 0.000 0.000 0.207 56 K C 1.834 178.075 176.600 -0.599 0.000 1.049 56 K CA 1.995 57.667 56.287 -1.024 0.000 0.933 56 K CB 0.121 32.184 32.500 -0.729 0.000 0.714 56 K HN 0.440 nan 8.250 nan 0.000 0.438 57 D N 0.656 120.854 120.400 -0.337 0.000 2.133 57 D HA -0.222 4.418 4.640 0.000 0.000 0.195 57 D C 0.503 176.685 176.300 -0.197 0.000 0.997 57 D CA 1.189 55.060 54.000 -0.215 0.000 0.840 57 D CB -0.498 40.218 40.800 -0.140 0.000 0.947 57 D HN 0.106 nan 8.370 nan 0.000 0.452 58 R N 0.930 121.282 120.500 -0.247 0.000 2.784 58 R HA 0.105 4.445 4.340 0.000 0.000 0.266 58 R C -1.277 174.861 176.300 -0.270 0.000 1.044 58 R CA -0.682 55.247 56.100 -0.285 0.000 1.151 58 R CB 0.380 30.386 30.300 -0.491 0.000 1.037 58 R HN 0.166 nan 8.270 nan 0.000 0.478 59 P HA -0.065 nan 4.420 nan 0.000 0.241 59 P C 0.349 177.678 177.300 0.049 0.000 1.191 59 P CA 0.932 64.018 63.100 -0.022 0.000 0.771 59 P CB 0.134 31.864 31.700 0.051 0.000 0.929 60 F N -4.231 115.760 119.950 0.067 0.000 2.727 60 F HA 0.354 4.882 4.527 0.000 0.000 0.302 60 F C 1.687 177.516 175.800 0.049 0.000 1.097 60 F CA -0.988 57.035 58.000 0.038 0.000 1.330 60 F CB -1.309 37.694 39.000 0.004 0.000 1.084 60 F HN -0.300 nan 8.300 nan 0.000 0.578 61 F N 1.981 121.754 119.950 -0.295 0.000 2.171 61 F HA -0.059 4.468 4.527 0.000 0.000 0.300 61 F C 2.322 178.091 175.800 -0.052 0.000 1.090 61 F CA 1.278 59.160 58.000 -0.196 0.000 1.293 61 F CB -0.462 38.404 39.000 -0.223 0.000 1.013 61 F HN 0.099 nan 8.300 nan 0.000 0.486 62 A N 0.237 123.115 122.820 0.097 0.000 1.845 62 A HA -0.082 4.238 4.320 0.000 0.000 0.215 62 A C 2.482 180.053 177.584 -0.023 0.000 1.195 62 A CA 1.767 53.830 52.037 0.044 0.000 0.616 62 A CB -1.785 17.262 19.000 0.078 0.000 0.832 62 A HN 0.464 nan 8.150 nan 0.000 0.443 63 G N -0.715 108.100 108.800 0.025 0.000 2.443 63 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 63 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 63 G C 1.439 176.372 174.900 0.056 0.000 1.131 63 G CA 1.071 46.196 45.100 0.041 0.000 0.775 63 G HN 0.441 nan 8.290 nan 0.000 0.547 64 L N 0.930 122.158 121.223 0.007 0.000 1.961 64 L HA -0.046 4.294 4.340 0.000 0.000 0.210 64 L C 2.928 179.781 176.870 -0.029 0.000 1.072 64 L CA 1.695 56.535 54.840 0.001 0.000 0.749 64 L CB -0.823 41.131 42.059 -0.175 0.000 0.889 64 L HN 0.066 nan 8.230 nan 0.000 0.432 65 V N 0.271 120.041 119.914 -0.240 0.000 2.287 65 V HA -0.359 3.761 4.120 0.000 0.000 0.248 65 V C 2.693 178.772 176.094 -0.025 0.000 1.053 65 V CA 2.292 64.492 62.300 -0.166 0.000 1.027 65 V CB -0.875 30.755 31.823 -0.322 0.000 0.646 65 V HN 0.591 nan 8.190 nan 0.000 0.447 66 K N -0.430 119.964 120.400 -0.011 0.000 2.032 66 K HA -0.271 4.049 4.320 0.000 0.000 0.209 66 K C 2.322 179.000 176.600 0.130 0.000 1.048 66 K CA 2.384 58.705 56.287 0.058 0.000 0.927 66 K CB -0.436 32.095 32.500 0.051 0.000 0.712 66 K HN 0.630 nan 8.250 nan 0.000 0.441 67 Y N 0.239 120.555 120.300 0.027 0.000 2.242 67 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 67 Y C 1.816 177.754 175.900 0.064 0.000 1.137 67 Y CA 1.261 59.384 58.100 0.038 0.000 1.181 67 Y CB 0.004 38.478 38.460 0.023 0.000 0.989 67 Y HN 0.008 nan 8.280 nan 0.000 0.527 68 M N -0.371 119.054 119.600 -0.291 0.000 2.619 68 M HA -0.090 4.390 4.480 0.000 0.000 0.251 68 M C 1.070 177.322 176.300 -0.080 0.000 1.106 68 M CA 1.319 56.445 55.300 -0.290 0.000 1.086 68 M CB -1.085 31.530 32.600 0.026 0.000 1.465 68 M HN 0.546 nan 8.290 nan 0.000 0.506 69 H N -0.552 118.445 119.070 -0.122 0.000 2.740 69 H HA 0.119 4.675 4.556 0.000 0.000 0.265 69 H C 1.790 177.069 175.328 -0.083 0.000 0.978 69 H CA 0.892 56.887 56.048 -0.088 0.000 1.198 69 H CB 0.593 30.318 29.762 -0.061 0.000 1.467 69 H HN 0.256 nan 8.280 nan 0.000 0.511 70 S N -1.415 114.251 115.700 -0.056 0.000 2.561 70 S HA 0.253 4.723 4.470 0.000 0.000 0.225 70 S C 1.114 175.654 174.600 -0.099 0.000 0.977 70 S CA 0.327 58.500 58.200 -0.045 0.000 0.926 70 S CB 0.445 63.666 63.200 0.036 0.000 0.769 70 S HN 0.459 nan 8.310 nan 0.000 0.533 71 G N 1.046 109.752 108.800 -0.157 0.000 2.663 71 G HA2 0.595 4.555 3.960 0.000 0.000 0.299 71 G HA3 0.595 4.555 3.960 0.000 0.000 0.299 71 G C -3.500 171.280 174.900 -0.199 0.000 1.372 71 G CA -1.276 43.737 45.100 -0.145 0.000 0.781 71 G HN 0.097 nan 8.290 nan 0.000 0.491 72 P HA 0.490 nan 4.420 nan 0.000 0.281 72 P C -0.289 176.882 177.300 -0.215 0.000 1.249 72 P CA -0.364 62.527 63.100 -0.348 0.000 0.810 72 P CB 1.793 33.133 31.700 -0.600 0.000 1.008 73 V N -0.523 119.261 119.914 -0.217 0.000 2.769 73 V HA 0.529 4.649 4.120 0.000 0.000 0.312 73 V C -0.440 175.656 176.094 0.005 0.000 1.061 73 V CA -1.025 61.234 62.300 -0.067 0.000 0.931 73 V CB 1.931 33.739 31.823 -0.024 0.000 1.010 73 V HN 0.211 nan 8.190 nan 0.000 0.433 74 V N 3.869 123.835 119.914 0.086 0.000 2.348 74 V HA 0.726 4.846 4.120 0.000 0.000 0.270 74 V C 0.784 176.859 176.094 -0.032 0.000 1.037 74 V CA 0.243 62.624 62.300 0.135 0.000 0.872 74 V CB 0.818 32.723 31.823 0.137 0.000 1.002 74 V HN 1.288 nan 8.190 nan 0.000 0.464 75 A N 7.317 130.125 122.820 -0.020 0.000 2.290 75 A HA 0.915 5.235 4.320 0.000 0.000 0.310 75 A C -0.368 177.297 177.584 0.136 0.000 1.202 75 A CA -0.446 51.540 52.037 -0.084 0.000 0.837 75 A CB 0.687 19.697 19.000 0.017 0.000 1.139 75 A HN 0.807 nan 8.150 nan 0.000 0.509 76 M N 2.067 121.632 119.600 -0.058 0.000 2.501 76 M HA 0.473 4.953 4.480 0.000 0.000 0.293 76 M C -1.356 174.816 176.300 -0.214 0.000 1.192 76 M CA -0.669 54.583 55.300 -0.080 0.000 0.886 76 M CB 2.629 35.127 32.600 -0.171 0.000 1.710 76 M HN 0.334 nan 8.290 nan 0.000 0.457 77 V N 1.226 120.891 119.914 -0.415 0.000 2.487 77 V HA 0.505 4.625 4.120 0.000 0.000 0.298 77 V C -1.573 174.234 176.094 -0.478 0.000 1.028 77 V CA -0.536 61.532 62.300 -0.385 0.000 0.860 77 V CB 1.383 32.889 31.823 -0.528 0.000 0.991 77 V HN 0.810 nan 8.190 nan 0.000 0.427 78 W N 1.969 123.146 121.300 -0.205 0.000 2.761 78 W HA 0.680 5.340 4.660 0.000 0.000 0.340 78 W C 0.022 176.463 176.519 -0.129 0.000 1.072 78 W CA -0.414 56.840 57.345 -0.150 0.000 1.215 78 W CB 1.616 30.957 29.460 -0.199 0.000 1.420 78 W HN 0.542 nan 8.180 nan 0.000 0.519 79 E N 1.480 121.806 120.200 0.211 0.000 2.256 79 E HA 0.744 5.094 4.350 0.000 0.000 0.267 79 E C -0.181 176.610 176.600 0.318 0.000 0.892 79 E CA -0.655 55.831 56.400 0.143 0.000 0.775 79 E CB 1.917 31.654 29.700 0.062 0.000 1.207 79 E HN 0.670 nan 8.360 nan 0.000 0.420 80 G N 1.900 110.865 108.800 0.274 0.000 2.339 80 G HA2 0.141 4.101 3.960 0.000 0.000 0.302 80 G HA3 0.141 4.101 3.960 0.000 0.000 0.302 80 G C -1.590 173.533 174.900 0.371 0.000 1.425 80 G CA -0.945 44.457 45.100 0.503 0.000 0.899 80 G HN 0.550 nan 8.290 nan 0.000 0.619 81 L N 1.508 122.978 121.223 0.413 0.000 2.667 81 L HA 0.216 4.556 4.340 0.000 0.000 0.278 81 L C 1.202 178.260 176.870 0.314 0.000 1.217 81 L CA 0.790 55.803 54.840 0.288 0.000 0.935 81 L CB -0.588 41.681 42.059 0.349 0.000 1.193 81 L HN 0.691 nan 8.230 nan 0.000 0.493 82 N N 2.351 121.154 118.700 0.172 0.000 2.710 82 N HA -0.208 4.532 4.740 0.000 0.000 0.249 82 N C 1.156 176.726 175.510 0.099 0.000 1.059 82 N CA 0.929 54.055 53.050 0.127 0.000 0.720 82 N CB -1.020 37.543 38.487 0.127 0.000 0.983 82 N HN 0.539 nan 8.380 nan 0.000 0.544 83 V N -1.137 118.775 119.914 -0.003 0.000 2.324 83 V HA -0.276 3.844 4.120 0.000 0.000 0.250 83 V C 2.384 178.370 176.094 -0.180 0.000 1.060 83 V CA 2.164 64.249 62.300 -0.358 0.000 1.042 83 V CB -0.520 31.025 31.823 -0.465 0.000 0.650 83 V HN 0.250 nan 8.190 nan 0.000 0.450 84 V N -0.168 119.706 119.914 -0.068 0.000 2.233 84 V HA -0.277 3.843 4.120 0.000 0.000 0.247 84 V C 2.611 178.700 176.094 -0.009 0.000 1.050 84 V CA 2.419 64.703 62.300 -0.027 0.000 1.010 84 V CB -0.743 31.082 31.823 0.004 0.000 0.637 84 V HN 0.486 nan 8.190 nan 0.000 0.444 85 K N -0.069 120.339 120.400 0.013 0.000 2.002 85 K HA -0.162 4.158 4.320 0.000 0.000 0.209 85 K C 2.218 178.835 176.600 0.028 0.000 1.048 85 K CA 2.245 58.547 56.287 0.025 0.000 0.930 85 K CB -0.629 31.893 32.500 0.036 0.000 0.714 85 K HN 0.528 nan 8.250 nan 0.000 0.438 86 T N 0.145 114.729 114.554 0.051 0.000 2.746 86 T HA -0.098 4.252 4.350 0.000 0.000 0.267 86 T C 1.800 176.518 174.700 0.030 0.000 1.039 86 T CA 1.400 63.543 62.100 0.072 0.000 1.142 86 T CB -0.543 68.447 68.868 0.203 0.000 0.866 86 T HN 0.495 nan 8.240 nan 0.000 0.444 87 G N 1.614 110.413 108.800 -0.002 0.000 2.476 87 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 87 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 87 G C 1.711 176.633 174.900 0.037 0.000 1.164 87 G CA 0.539 45.660 45.100 0.035 0.000 0.768 87 G HN 0.414 nan 8.290 nan 0.000 0.560 88 R N -0.376 120.133 120.500 0.015 0.000 2.115 88 R HA 0.004 4.344 4.340 0.000 0.000 0.230 88 R C 2.674 178.978 176.300 0.007 0.000 1.111 88 R CA 0.993 57.099 56.100 0.010 0.000 0.976 88 R CB -0.371 29.934 30.300 0.007 0.000 0.870 88 R HN 0.343 nan 8.270 nan 0.000 0.445 89 V N 1.199 121.112 119.914 -0.001 0.000 2.358 89 V HA -0.250 3.870 4.120 0.000 0.000 0.246 89 V C 2.294 178.368 176.094 -0.033 0.000 1.047 89 V CA 1.699 63.992 62.300 -0.011 0.000 1.035 89 V CB -0.343 31.475 31.823 -0.009 0.000 0.658 89 V HN 0.310 nan 8.190 nan 0.000 0.452 90 M N -0.921 118.639 119.600 -0.067 0.000 2.159 90 M HA -0.177 4.303 4.480 0.000 0.000 0.263 90 M C 2.133 178.396 176.300 -0.062 0.000 1.063 90 M CA 1.729 56.954 55.300 -0.125 0.000 1.110 90 M CB -0.457 31.957 32.600 -0.310 0.000 1.374 90 M HN 0.256 nan 8.290 nan 0.000 0.411 91 L N -0.185 121.036 121.223 -0.004 0.000 2.093 91 L HA 0.041 4.382 4.340 0.000 0.000 0.208 91 L C 1.321 178.211 176.870 0.033 0.000 1.085 91 L CA 1.650 56.519 54.840 0.048 0.000 0.755 91 L CB -1.098 40.999 42.059 0.064 0.000 0.904 91 L HN 0.500 nan 8.230 nan 0.000 0.435 92 G N -1.166 107.642 108.800 0.013 0.000 2.631 92 G HA2 -0.148 3.812 3.960 0.000 0.000 0.504 92 G HA3 -0.148 3.812 3.960 0.000 0.000 0.504 92 G C -0.658 174.254 174.900 0.019 0.000 1.306 92 G CA -0.849 44.256 45.100 0.009 0.000 0.897 92 G HN 0.006 nan 8.290 nan 0.000 0.520 93 E N 0.044 120.253 120.200 0.015 0.000 2.398 93 E HA 0.295 4.645 4.350 0.000 0.000 0.263 93 E C 1.915 178.534 176.600 0.030 0.000 1.046 93 E CA 0.448 56.861 56.400 0.021 0.000 0.908 93 E CB 0.486 30.194 29.700 0.014 0.000 0.963 93 E HN 0.560 nan 8.360 nan 0.000 0.431 94 T N 1.803 116.381 114.554 0.041 0.000 2.649 94 T HA -0.257 4.094 4.350 0.000 0.000 0.268 94 T C 0.939 175.655 174.700 0.026 0.000 1.036 94 T CA 1.799 63.929 62.100 0.050 0.000 1.157 94 T CB -0.235 68.669 68.868 0.060 0.000 0.861 94 T HN 0.372 nan 8.240 nan 0.000 0.445 95 N N 1.771 120.476 118.700 0.008 0.000 2.408 95 N HA 0.147 4.887 4.740 0.000 0.000 0.257 95 N C -2.137 173.373 175.510 -0.001 0.000 1.064 95 N CA -2.186 50.859 53.050 -0.009 0.000 0.952 95 N CB 1.550 40.026 38.487 -0.018 0.000 1.093 95 N HN -0.068 nan 8.380 nan 0.000 0.490 96 P HA -0.079 nan 4.420 nan 0.000 0.221 96 P C 0.585 177.881 177.300 -0.006 0.000 1.145 96 P CA 0.897 63.999 63.100 0.004 0.000 0.795 96 P CB 0.140 31.846 31.700 0.010 0.000 0.775 97 A N -0.079 122.735 122.820 -0.011 0.000 2.015 97 A HA -0.158 4.162 4.320 0.000 0.000 0.219 97 A C 1.546 179.123 177.584 -0.012 0.000 1.163 97 A CA 1.711 53.741 52.037 -0.013 0.000 0.646 97 A CB -1.003 17.989 19.000 -0.014 0.000 0.806 97 A HN 0.090 nan 8.150 nan 0.000 0.448 98 D N -0.284 120.111 120.400 -0.008 0.000 2.339 98 D HA 0.140 4.780 4.640 0.000 0.000 0.217 98 D C -0.086 176.209 176.300 -0.008 0.000 1.050 98 D CA 0.236 54.232 54.000 -0.007 0.000 0.856 98 D CB 0.197 40.996 40.800 -0.002 0.000 0.922 98 D HN 0.156 nan 8.370 nan 0.000 0.518 99 S N 1.062 116.757 115.700 -0.009 0.000 2.465 99 S HA 0.232 4.702 4.470 0.000 0.000 0.279 99 S C 0.419 175.004 174.600 -0.025 0.000 1.201 99 S CA -0.541 57.652 58.200 -0.012 0.000 1.053 99 S CB 1.115 64.311 63.200 -0.005 0.000 0.953 99 S HN -0.087 nan 8.310 nan 0.000 0.488 100 K N 3.879 124.262 120.400 -0.028 0.000 2.326 100 K HA 0.284 4.604 4.320 0.000 0.000 0.275 100 K C -2.517 174.050 176.600 -0.056 0.000 1.018 100 K CA -1.565 54.700 56.287 -0.038 0.000 0.962 100 K CB -0.014 32.467 32.500 -0.033 0.000 0.953 100 K HN 0.249 nan 8.250 nan 0.000 0.475 101 P HA 0.007 nan 4.420 nan 0.000 0.267 101 P C 0.530 177.776 177.300 -0.089 0.000 1.200 101 P CA 0.746 63.792 63.100 -0.089 0.000 0.772 101 P CB 0.669 32.322 31.700 -0.079 0.000 0.855 102 G N 0.851 109.581 108.800 -0.117 0.000 2.284 102 G HA2 -0.229 3.732 3.960 0.000 0.000 0.230 102 G HA3 -0.229 3.732 3.960 0.000 0.000 0.230 102 G C 0.409 175.252 174.900 -0.094 0.000 1.021 102 G CA 0.346 45.385 45.100 -0.102 0.000 0.619 102 G HN 0.842 nan 8.290 nan 0.000 0.510 103 T N -0.585 113.919 114.554 -0.083 0.000 2.828 103 T HA 0.680 5.030 4.350 0.000 0.000 0.290 103 T C 1.738 176.416 174.700 -0.037 0.000 1.019 103 T CA -0.002 62.066 62.100 -0.054 0.000 1.031 103 T CB 1.557 70.405 68.868 -0.034 0.000 1.001 103 T HN 0.256 nan 8.240 nan 0.000 0.531 104 I N 0.641 121.236 120.570 0.042 0.000 2.142 104 I HA -0.150 4.021 4.170 0.000 0.000 0.240 104 I C 3.113 179.339 176.117 0.181 0.000 1.078 104 I CA 1.394 62.806 61.300 0.185 0.000 1.343 104 I CB -0.297 37.826 38.000 0.204 0.000 1.046 104 I HN 0.676 nan 8.210 nan 0.000 0.405 105 R N 0.413 120.975 120.500 0.103 0.000 2.092 105 R HA -0.078 4.262 4.340 0.000 0.000 0.231 105 R C 2.393 178.706 176.300 0.022 0.000 1.119 105 R CA 1.315 57.465 56.100 0.083 0.000 0.970 105 R CB -0.683 29.654 30.300 0.061 0.000 0.864 105 R HN 0.459 nan 8.270 nan 0.000 0.440 106 G N 0.964 109.749 108.800 -0.026 0.000 2.432 106 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 106 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 106 G C 0.807 175.620 174.900 -0.144 0.000 1.135 106 G CA 0.872 45.930 45.100 -0.069 0.000 0.767 106 G HN 0.212 nan 8.290 nan 0.000 0.550 107 D N -0.494 119.744 120.400 -0.271 0.000 2.240 107 D HA 0.088 4.728 4.640 0.000 0.000 0.206 107 D C 1.339 177.275 176.300 -0.607 0.000 0.963 107 D CA 0.475 54.126 54.000 -0.581 0.000 0.863 107 D CB 0.028 40.209 40.800 -1.031 0.000 0.973 107 D HN 0.379 nan 8.370 nan 0.000 0.501 108 F N -0.211 119.744 119.950 0.010 0.000 2.767 108 F HA 0.208 4.735 4.527 0.000 0.000 0.323 108 F C 0.797 176.608 175.800 0.019 0.000 1.091 108 F CA -0.691 57.319 58.000 0.016 0.000 1.192 108 F CB 0.354 39.368 39.000 0.023 0.000 1.056 108 F HN -0.032 nan 8.300 nan 0.000 0.571 109 C N -1.770 117.620 119.300 0.149 0.000 3.291 109 C HA 0.717 5.178 4.460 0.000 0.000 0.316 109 C C 0.792 175.810 174.990 0.046 0.000 1.391 109 C CA -0.883 58.194 59.018 0.100 0.000 1.394 109 C CB 0.960 28.764 27.740 0.108 0.000 1.744 109 C HN 0.276 nan 8.230 nan 0.000 0.461 110 I N 0.264 120.852 120.570 0.030 0.000 3.570 110 I HA 0.197 4.367 4.170 0.000 0.000 0.270 110 I C 0.699 176.812 176.117 -0.006 0.000 1.162 110 I CA 0.302 61.607 61.300 0.008 0.000 1.413 110 I CB 0.056 38.059 38.000 0.006 0.000 1.437 110 I HN 0.851 nan 8.210 nan 0.000 0.457 111 Q N 1.142 120.933 119.800 -0.016 0.000 2.309 111 Q HA 0.246 4.586 4.340 0.000 0.000 0.264 111 Q C 0.604 176.570 176.000 -0.057 0.000 1.008 111 Q CA -0.196 55.583 55.803 -0.041 0.000 0.853 111 Q CB 2.908 31.613 28.738 -0.054 0.000 1.314 111 Q HN 0.083 nan 8.270 nan 0.000 0.448 112 V N 4.243 124.111 119.914 -0.076 0.000 2.453 112 V HA -0.179 3.941 4.120 0.000 0.000 0.252 112 V C 1.516 177.525 176.094 -0.140 0.000 1.068 112 V CA 2.873 65.114 62.300 -0.097 0.000 1.070 112 V CB -0.651 31.092 31.823 -0.134 0.000 0.664 112 V HN 1.000 nan 8.190 nan 0.000 0.461 113 G N -0.255 108.432 108.800 -0.189 0.000 2.471 113 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 113 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 113 G C 1.075 175.759 174.900 -0.359 0.000 1.125 113 G CA 0.107 45.040 45.100 -0.278 0.000 0.775 113 G HN 0.460 nan 8.290 nan 0.000 0.548 114 R N 0.993 121.377 120.500 -0.194 0.000 2.983 114 R HA 0.131 4.471 4.340 0.000 0.000 0.300 114 R C -0.016 176.299 176.300 0.026 0.000 1.367 114 R CA -0.408 55.634 56.100 -0.096 0.000 1.564 114 R CB 0.080 30.336 30.300 -0.074 0.000 1.314 114 R HN 0.421 nan 8.270 nan 0.000 0.622 115 N N 1.557 120.294 118.700 0.062 0.000 2.322 115 N HA -0.027 4.713 4.740 0.000 0.000 0.216 115 N C 1.219 176.810 175.510 0.135 0.000 1.144 115 N CA -0.065 53.038 53.050 0.088 0.000 0.830 115 N CB -0.468 38.060 38.487 0.070 0.000 1.034 115 N HN 0.621 nan 8.380 nan 0.000 0.484 116 I N -4.246 116.420 120.570 0.160 0.000 3.703 116 I HA -0.384 3.786 4.170 0.000 0.000 0.170 116 I C -0.282 175.914 176.117 0.131 0.000 0.398 116 I CA 1.411 62.800 61.300 0.147 0.000 1.243 116 I CB -1.413 36.660 38.000 0.122 0.000 1.073 116 I HN 0.259 nan 8.210 nan 0.000 0.250 117 I N -0.508 120.148 120.570 0.144 0.000 2.908 117 I HA 0.584 4.754 4.170 0.000 0.000 0.300 117 I C -1.041 175.179 176.117 0.173 0.000 1.385 117 I CA -0.755 60.616 61.300 0.118 0.000 1.004 117 I CB 2.093 40.148 38.000 0.090 0.000 1.309 117 I HN 0.304 nan 8.210 nan 0.000 0.449 118 H N 4.120 123.208 119.070 0.029 0.000 2.717 118 H HA 0.831 5.387 4.556 0.000 0.000 0.366 118 H C -1.084 174.239 175.328 -0.009 0.000 1.132 118 H CA -0.264 55.823 56.048 0.066 0.000 1.180 118 H CB 2.176 32.012 29.762 0.122 0.000 1.678 118 H HN 0.715 nan 8.280 nan 0.000 0.537 119 G N 1.705 110.055 108.800 -0.749 0.000 2.571 119 G HA2 0.481 4.441 3.960 0.000 0.000 0.304 119 G HA3 0.481 4.441 3.960 0.000 0.000 0.304 119 G C -0.328 174.192 174.900 -0.634 0.000 1.314 119 G CA -0.615 44.132 45.100 -0.589 0.000 0.975 119 G HN 0.855 nan 8.290 nan 0.000 0.485 120 G N 0.227 108.880 108.800 -0.245 0.000 2.380 120 G HA2 0.340 4.300 3.960 0.000 0.000 0.242 120 G HA3 0.340 4.300 3.960 0.000 0.000 0.242 120 G C 0.674 175.580 174.900 0.009 0.000 1.298 120 G CA 0.425 45.533 45.100 0.014 0.000 0.878 120 G HN 0.666 nan 8.290 nan 0.000 0.542 121 D N -0.699 119.739 120.400 0.064 0.000 2.348 121 D HA 0.043 4.683 4.640 0.000 0.000 0.211 121 D C 1.095 177.426 176.300 0.051 0.000 0.998 121 D CA 0.627 54.661 54.000 0.058 0.000 0.873 121 D CB 0.178 41.029 40.800 0.085 0.000 0.925 121 D HN 0.440 nan 8.370 nan 0.000 0.524 122 S N -1.882 113.852 115.700 0.056 0.000 2.625 122 S HA 0.366 4.837 4.470 0.000 0.000 0.271 122 S C 0.689 175.317 174.600 0.047 0.000 1.161 122 S CA -0.544 57.683 58.200 0.046 0.000 0.820 122 S CB 1.506 64.732 63.200 0.044 0.000 1.137 122 S HN -0.182 nan 8.310 nan 0.000 0.470 123 V N 1.307 121.243 119.914 0.037 0.000 2.332 123 V HA -0.172 3.948 4.120 0.000 0.000 0.248 123 V C 2.721 178.839 176.094 0.039 0.000 1.055 123 V CA 2.489 64.810 62.300 0.035 0.000 1.038 123 V CB -0.991 30.847 31.823 0.026 0.000 0.651 123 V HN 1.011 nan 8.190 nan 0.000 0.450 124 E N 0.239 120.462 120.200 0.038 0.000 2.017 124 E HA -0.213 4.138 4.350 0.000 0.000 0.193 124 E C 2.375 179.003 176.600 0.046 0.000 0.997 124 E CA 1.785 58.207 56.400 0.036 0.000 0.804 124 E CB -0.123 29.596 29.700 0.032 0.000 0.757 124 E HN 0.612 nan 8.360 nan 0.000 0.448 125 S N 0.710 116.444 115.700 0.057 0.000 2.370 125 S HA -0.203 4.267 4.470 0.000 0.000 0.226 125 S C 2.017 176.677 174.600 0.099 0.000 1.033 125 S CA 1.088 59.332 58.200 0.074 0.000 1.011 125 S CB -0.332 62.923 63.200 0.092 0.000 0.852 125 S HN 0.474 nan 8.310 nan 0.000 0.457 126 A N 2.083 124.966 122.820 0.104 0.000 1.845 126 A HA -0.141 4.179 4.320 0.000 0.000 0.215 126 A C 2.112 179.757 177.584 0.100 0.000 1.195 126 A CA 1.369 53.487 52.037 0.135 0.000 0.616 126 A CB -0.592 18.471 19.000 0.105 0.000 0.832 126 A HN 0.331 nan 8.150 nan 0.000 0.443 127 E N -0.166 120.073 120.200 0.065 0.000 2.118 127 E HA -0.225 4.125 4.350 0.000 0.000 0.195 127 E C 1.962 178.585 176.600 0.038 0.000 0.992 127 E CA 1.610 58.036 56.400 0.044 0.000 0.804 127 E CB -0.286 29.433 29.700 0.032 0.000 0.741 127 E HN 0.773 nan 8.360 nan 0.000 0.458 128 K N 1.322 121.746 120.400 0.040 0.000 2.002 128 K HA -0.168 4.152 4.320 0.000 0.000 0.209 128 K C 1.965 178.582 176.600 0.029 0.000 1.048 128 K CA 1.647 57.953 56.287 0.032 0.000 0.930 128 K CB -0.029 32.489 32.500 0.031 0.000 0.714 128 K HN -0.012 nan 8.250 nan 0.000 0.438 129 E N 0.538 120.756 120.200 0.031 0.000 2.097 129 E HA -0.210 4.140 4.350 0.000 0.000 0.196 129 E C 2.085 178.568 176.600 -0.194 0.000 1.000 129 E CA 1.761 58.131 56.400 -0.050 0.000 0.804 129 E CB -0.210 29.432 29.700 -0.096 0.000 0.740 129 E HN 0.383 nan 8.360 nan 0.000 0.454 130 I N 0.751 121.267 120.570 -0.091 0.000 2.163 130 I HA -0.228 3.942 4.170 0.000 0.000 0.243 130 I C 2.594 178.776 176.117 0.109 0.000 1.085 130 I CA 1.337 62.665 61.300 0.048 0.000 1.347 130 I CB -0.651 37.384 38.000 0.058 0.000 1.044 130 I HN 0.191 nan 8.210 nan 0.000 0.408 131 G N 0.719 109.554 108.800 0.059 0.000 2.450 131 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 131 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 131 G C 1.643 176.556 174.900 0.021 0.000 1.130 131 G CA 0.589 45.721 45.100 0.052 0.000 0.760 131 G HN 0.235 nan 8.290 nan 0.000 0.557 132 L N -1.366 119.857 121.223 -0.001 0.000 2.095 132 L HA 0.239 4.579 4.340 0.000 0.000 0.204 132 L C 2.283 179.023 176.870 -0.218 0.000 1.080 132 L CA 1.324 56.099 54.840 -0.107 0.000 0.759 132 L CB -0.284 41.710 42.059 -0.108 0.000 0.914 132 L HN 0.365 nan 8.230 nan 0.000 0.439 133 W N -2.132 119.023 121.300 -0.243 0.000 2.704 133 W HA 0.195 4.855 4.660 0.000 0.000 0.266 133 W C 0.409 176.709 176.519 -0.364 0.000 1.266 133 W CA -0.213 56.958 57.345 -0.290 0.000 1.377 133 W CB 0.051 29.325 29.460 -0.310 0.000 1.082 133 W HN -0.172 nan 8.180 nan 0.000 0.608 134 F N -0.836 119.120 119.950 0.010 0.000 2.522 134 F HA 0.362 4.889 4.527 0.000 0.000 0.324 134 F C 0.163 175.881 175.800 -0.137 0.000 1.077 134 F CA -1.240 56.735 58.000 -0.041 0.000 0.944 134 F CB 1.065 40.102 39.000 0.062 0.000 1.175 134 F HN -0.353 nan 8.300 nan 0.000 0.468 135 H N 2.766 121.969 119.070 0.222 0.000 2.525 135 H HA 0.187 4.743 4.556 0.000 0.000 0.339 135 H C -1.726 173.695 175.328 0.154 0.000 1.109 135 H CA -1.488 54.642 56.048 0.137 0.000 1.352 135 H CB 0.929 30.739 29.762 0.080 0.000 1.461 135 H HN 0.313 nan 8.280 nan 0.000 0.533 136 P HA -0.270 nan 4.420 nan 0.000 0.216 136 P C 1.398 178.770 177.300 0.120 0.000 1.154 136 P CA 1.548 64.729 63.100 0.134 0.000 0.865 136 P CB 0.258 32.014 31.700 0.095 0.000 0.789 137 E N 0.450 120.727 120.200 0.127 0.000 2.333 137 E HA -0.212 4.138 4.350 0.000 0.000 0.198 137 E C 1.253 177.926 176.600 0.120 0.000 1.007 137 E CA 1.211 57.670 56.400 0.098 0.000 0.845 137 E CB -0.830 28.913 29.700 0.072 0.000 0.766 137 E HN 0.417 nan 8.360 nan 0.000 0.507 138 E N 0.669 120.981 120.200 0.186 0.000 2.435 138 E HA 0.119 4.469 4.350 0.000 0.000 0.195 138 E C 0.333 177.024 176.600 0.151 0.000 1.029 138 E CA -0.057 56.476 56.400 0.222 0.000 0.865 138 E CB 0.149 30.081 29.700 0.385 0.000 0.833 138 E HN 0.274 nan 8.360 nan 0.000 0.510 139 L N 2.245 123.509 121.223 0.068 0.000 2.281 139 L HA 0.206 4.546 4.340 0.000 0.000 0.285 139 L C -0.226 176.652 176.870 0.013 0.000 1.074 139 L CA -0.541 54.277 54.840 -0.037 0.000 0.817 139 L CB 0.900 42.913 42.059 -0.077 0.000 1.168 139 L HN -0.168 nan 8.230 nan 0.000 0.434 140 V N 2.271 122.203 119.914 0.029 0.000 2.472 140 V HA 0.229 4.349 4.120 0.000 0.000 0.290 140 V C -0.283 175.900 176.094 0.148 0.000 1.037 140 V CA -0.529 61.832 62.300 0.101 0.000 0.908 140 V CB 1.985 33.884 31.823 0.128 0.000 0.985 140 V HN 0.676 nan 8.190 nan 0.000 0.454 141 D N 2.878 123.366 120.400 0.147 0.000 2.192 141 D HA 0.687 5.327 4.640 0.000 0.000 0.246 141 D C -1.067 175.386 176.300 0.255 0.000 1.042 141 D CA -0.038 54.031 54.000 0.114 0.000 0.847 141 D CB 1.125 41.954 40.800 0.049 0.000 1.186 141 D HN 0.572 nan 8.370 nan 0.000 0.461 142 Y N -1.223 119.081 120.300 0.008 0.000 2.774 142 Y HA 0.442 4.992 4.550 0.000 0.000 0.346 142 Y C -1.706 174.213 175.900 0.032 0.000 1.222 142 Y CA -1.218 56.893 58.100 0.018 0.000 1.088 142 Y CB 0.616 39.086 38.460 0.016 0.000 1.354 142 Y HN 0.129 nan 8.280 nan 0.000 0.455 143 T N 1.918 116.538 114.554 0.110 0.000 2.770 143 T HA 0.423 4.773 4.350 0.000 0.000 0.283 143 T C -0.278 174.502 174.700 0.133 0.000 0.988 143 T CA -0.560 61.561 62.100 0.035 0.000 0.957 143 T CB 1.201 70.103 68.868 0.057 0.000 0.930 143 T HN 0.835 nan 8.240 nan 0.000 0.443 144 S N 1.403 117.151 115.700 0.079 0.000 2.563 144 S HA -0.053 4.417 4.470 0.000 0.000 0.294 144 S C 1.987 176.676 174.600 0.149 0.000 1.279 144 S CA -0.335 57.960 58.200 0.158 0.000 1.069 144 S CB -0.351 62.931 63.200 0.136 0.000 0.828 144 S HN 0.997 nan 8.310 nan 0.000 0.497 145 C N 3.918 123.314 119.300 0.161 0.000 2.419 145 C HA 0.222 4.682 4.460 0.000 0.000 0.283 145 C C 2.165 177.262 174.990 0.179 0.000 1.373 145 C CA 0.447 59.553 59.018 0.146 0.000 1.781 145 C CB -1.993 25.824 27.740 0.129 0.000 1.886 145 C HN 0.904 nan 8.230 nan 0.000 0.520 146 A N -0.055 122.876 122.820 0.186 0.000 2.308 146 A HA 0.153 4.473 4.320 0.000 0.000 0.217 146 A C 2.121 179.830 177.584 0.208 0.000 1.216 146 A CA 0.826 53.015 52.037 0.254 0.000 0.864 146 A CB -0.577 18.532 19.000 0.181 0.000 0.902 146 A HN 0.688 nan 8.150 nan 0.000 0.499 147 Q N 1.299 121.180 119.800 0.135 0.000 2.118 147 Q HA -0.265 4.075 4.340 0.000 0.000 0.211 147 Q C 1.229 177.256 176.000 0.046 0.000 0.998 147 Q CA 2.531 58.403 55.803 0.115 0.000 0.872 147 Q CB -0.299 28.497 28.738 0.098 0.000 0.925 147 Q HN 0.581 nan 8.270 nan 0.000 0.414 148 N N -1.006 117.626 118.700 -0.113 0.000 2.512 148 N HA -0.091 4.650 4.740 0.000 0.000 0.183 148 N C 0.306 175.496 175.510 -0.533 0.000 1.073 148 N CA 0.973 53.813 53.050 -0.350 0.000 0.911 148 N CB -0.163 38.007 38.487 -0.527 0.000 0.964 148 N HN 0.481 nan 8.380 nan 0.000 0.447 149 W N -0.294 121.005 121.300 -0.002 0.000 3.177 149 W HA 0.403 5.063 4.660 0.000 0.000 0.309 149 W C 1.458 177.920 176.519 -0.095 0.000 1.224 149 W CA -0.488 56.836 57.345 -0.036 0.000 1.718 149 W CB 0.182 29.623 29.460 -0.031 0.000 1.078 149 W HN -0.056 nan 8.180 nan 0.000 0.618 150 I N -1.931 118.642 120.570 0.004 0.000 3.339 150 I HA 0.059 4.230 4.170 0.000 0.000 0.285 150 I C -0.355 175.472 176.117 -0.483 0.000 1.201 150 I CA 0.444 61.575 61.300 -0.282 0.000 1.434 150 I CB 0.210 37.958 38.000 -0.420 0.000 1.152 150 I HN -0.270 nan 8.210 nan 0.000 0.443 151 Y N 0.970 121.262 120.300 -0.013 0.000 2.477 151 Y HA 0.382 4.932 4.550 0.000 0.000 0.347 151 Y C 0.221 176.084 175.900 -0.060 0.000 0.981 151 Y CA -1.473 56.611 58.100 -0.028 0.000 1.033 151 Y CB 1.006 39.453 38.460 -0.023 0.000 1.245 151 Y HN -0.070 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.272 120.200 0.121 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.416 56.400 0.026 0.000 0.976 152 E CB 0.000 29.715 29.700 0.026 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440