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 1bh5_1_D DATA FIRST_RESID 2 DATA SEQUENCE EPQPPSGGLT DEAALSCCSD ADPSTKDFLL QETMLRVKDP KKSLDFYTRV DATA SEQUENCE LGMTLIQKCD FPIMKFSLYF LAYEDKNDIP KEKDEKIAWA LSRKATLELT DATA SEQUENCE HNWGTEDDET QSYHNGNSDP RGFGHIGIAV PDVYSACKRF EELGVKFVKK DATA SEQUENCE PDDGKMKGLA FIQDPDGYWI QILNPNKMAT LM 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.701 29.700 0.001 0.000 0.812 3 P HA 0.162 nan 4.420 nan 0.000 0.276 3 P C -0.873 176.428 177.300 0.001 0.000 1.235 3 P CA -0.118 62.983 63.100 0.001 0.000 0.772 3 P CB 1.064 32.765 31.700 0.001 0.000 0.871 4 Q N 3.720 123.521 119.800 0.001 0.000 2.330 4 Q HA 0.112 4.452 4.340 -0.000 0.000 0.279 4 Q C -1.693 174.308 176.000 0.002 0.000 1.024 4 Q CA -1.305 54.499 55.803 0.002 0.000 0.900 4 Q CB 0.254 28.993 28.738 0.001 0.000 1.221 4 Q HN 0.365 nan 8.270 nan 0.000 0.396 5 P HA 0.141 nan 4.420 nan 0.000 0.268 5 P C -2.497 174.805 177.300 0.003 0.000 1.205 5 P CA -0.938 62.164 63.100 0.003 0.000 0.771 5 P CB -0.236 31.466 31.700 0.003 0.000 0.858 6 P HA 0.031 nan 4.420 nan 0.000 0.267 6 P C -0.302 177.000 177.300 0.003 0.000 1.200 6 P CA 0.108 63.210 63.100 0.003 0.000 0.772 6 P CB 0.260 31.962 31.700 0.003 0.000 0.855 7 S N 0.759 116.461 115.700 0.003 0.000 2.564 7 S HA 0.477 4.947 4.470 -0.000 0.000 0.278 7 S C 0.944 175.546 174.600 0.005 0.000 1.333 7 S CA -0.024 58.179 58.200 0.004 0.000 1.048 7 S CB 1.010 64.212 63.200 0.003 0.000 0.900 7 S HN 0.729 nan 8.310 nan 0.000 0.505 8 G N 1.157 109.960 108.800 0.005 0.000 3.039 8 G HA2 0.688 4.648 3.960 -0.000 0.000 0.159 8 G HA3 0.688 4.648 3.960 -0.000 0.000 0.159 8 G C 0.099 175.003 174.900 0.007 0.000 1.284 8 G CA -0.522 44.582 45.100 0.007 0.000 0.996 8 G HN 0.883 nan 8.290 nan 0.000 0.592 9 G N -0.987 107.818 108.800 0.009 0.000 2.476 9 G HA2 0.498 4.458 3.960 -0.000 0.000 0.286 9 G HA3 0.498 4.458 3.960 -0.000 0.000 0.286 9 G C -0.029 174.877 174.900 0.009 0.000 1.177 9 G CA -0.663 44.443 45.100 0.009 0.000 0.870 9 G HN 0.509 nan 8.290 nan 0.000 0.528 10 L N 0.830 122.058 121.223 0.008 0.000 2.467 10 L HA 0.217 4.557 4.340 -0.000 0.000 0.270 10 L C 1.571 178.446 176.870 0.008 0.000 1.205 10 L CA -0.564 54.280 54.840 0.008 0.000 0.828 10 L CB 0.426 42.489 42.059 0.007 0.000 1.101 10 L HN 0.702 nan 8.230 nan 0.000 0.479 11 T N -2.713 111.845 114.554 0.008 0.000 2.788 11 T HA 0.062 4.412 4.350 -0.000 0.000 0.287 11 T C 0.707 175.411 174.700 0.008 0.000 1.007 11 T CA -0.768 61.337 62.100 0.008 0.000 1.005 11 T CB 0.919 69.791 68.868 0.007 0.000 1.012 11 T HN 0.506 nan 8.240 nan 0.000 0.530 12 D N 0.509 120.914 120.400 0.009 0.000 2.149 12 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 12 D C 2.002 178.306 176.300 0.007 0.000 0.990 12 D CA 1.269 55.274 54.000 0.009 0.000 0.839 12 D CB -0.256 40.550 40.800 0.009 0.000 0.948 12 D HN 0.696 nan 8.370 nan 0.000 0.460 13 E N 0.677 120.880 120.200 0.006 0.000 2.051 13 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 13 E C 2.058 178.660 176.600 0.005 0.000 0.991 13 E CA 1.279 57.682 56.400 0.005 0.000 0.799 13 E CB -0.397 29.306 29.700 0.005 0.000 0.748 13 E HN 0.256 nan 8.360 nan 0.000 0.449 14 A N 0.764 123.587 122.820 0.005 0.000 1.933 14 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 14 A C 2.335 179.922 177.584 0.005 0.000 1.175 14 A CA 1.840 53.880 52.037 0.005 0.000 0.628 14 A CB -0.776 18.227 19.000 0.005 0.000 0.814 14 A HN 0.283 nan 8.150 nan 0.000 0.444 15 A N -0.515 122.308 122.820 0.006 0.000 1.873 15 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 15 A C 2.151 179.738 177.584 0.006 0.000 1.186 15 A CA 1.491 53.532 52.037 0.006 0.000 0.616 15 A CB -0.588 18.417 19.000 0.008 0.000 0.823 15 A HN 0.438 nan 8.150 nan 0.000 0.442 16 L N 0.557 121.783 121.223 0.005 0.000 2.083 16 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 16 L C 2.969 179.841 176.870 0.003 0.000 1.083 16 L CA 1.673 56.515 54.840 0.004 0.000 0.752 16 L CB -0.265 41.796 42.059 0.004 0.000 0.899 16 L HN 0.604 nan 8.230 nan 0.000 0.433 17 S N -1.912 113.789 115.700 0.003 0.000 2.442 17 S HA -0.193 4.277 4.470 -0.000 0.000 0.236 17 S C 1.673 176.274 174.600 0.002 0.000 1.007 17 S CA 1.134 59.335 58.200 0.002 0.000 0.965 17 S CB -0.955 62.247 63.200 0.002 0.000 0.773 17 S HN 0.499 nan 8.310 nan 0.000 0.504 18 C N 1.235 120.537 119.300 0.002 0.000 2.697 18 C HA 0.472 4.932 4.460 -0.000 0.000 0.267 18 C C 0.855 175.847 174.990 0.002 0.000 1.278 18 C CA -1.263 57.757 59.018 0.002 0.000 1.708 18 C CB -1.920 25.822 27.740 0.003 0.000 1.860 18 C HN 0.574 nan 8.230 nan 0.000 0.589 19 C N 2.004 121.305 119.300 0.002 0.000 2.307 19 C HA 0.584 5.044 4.460 -0.000 0.000 0.340 19 C C 0.630 175.619 174.990 -0.002 0.000 1.275 19 C CA -0.017 59.002 59.018 0.001 0.000 1.811 19 C CB 0.026 27.767 27.740 0.002 0.000 2.372 19 C HN 0.537 nan 8.230 nan 0.000 0.531 20 S N 1.897 117.595 115.700 -0.004 0.000 2.549 20 S HA 0.348 4.818 4.470 -0.000 0.000 0.297 20 S C -0.489 174.103 174.600 -0.013 0.000 1.115 20 S CA -0.564 57.630 58.200 -0.008 0.000 1.059 20 S CB 0.853 64.047 63.200 -0.010 0.000 1.046 20 S HN 0.700 nan 8.310 nan 0.000 0.506 21 D N 2.062 122.452 120.400 -0.016 0.000 2.400 21 D HA 0.263 4.903 4.640 -0.000 0.000 0.238 21 D C 0.266 176.546 176.300 -0.033 0.000 1.157 21 D CA 0.182 54.169 54.000 -0.022 0.000 0.889 21 D CB 0.518 41.305 40.800 -0.021 0.000 1.199 21 D HN 0.629 nan 8.370 nan 0.000 0.436 22 A N 1.971 124.765 122.820 -0.042 0.000 2.492 22 A HA 0.069 4.389 4.320 -0.000 0.000 0.254 22 A C 0.321 177.855 177.584 -0.083 0.000 1.091 22 A CA -0.238 51.758 52.037 -0.068 0.000 0.768 22 A CB 0.008 18.961 19.000 -0.079 0.000 1.028 22 A HN 0.544 nan 8.150 nan 0.000 0.498 23 D N 2.623 122.963 120.400 -0.100 0.000 2.423 23 D HA 0.234 4.874 4.640 -0.000 0.000 0.238 23 D C -1.462 174.758 176.300 -0.133 0.000 1.142 23 D CA -0.912 53.028 54.000 -0.100 0.000 0.884 23 D CB 0.840 41.580 40.800 -0.100 0.000 1.199 23 D HN 0.247 nan 8.370 nan 0.000 0.438 24 P HA -0.123 nan 4.420 nan 0.000 0.222 24 P C 0.939 178.160 177.300 -0.132 0.000 1.147 24 P CA 0.842 63.883 63.100 -0.100 0.000 0.790 24 P CB 0.009 31.672 31.700 -0.062 0.000 0.780 25 S N -1.312 114.301 115.700 -0.145 0.000 2.447 25 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 25 S C 1.691 176.052 174.600 -0.397 0.000 1.006 25 S CA 1.532 59.635 58.200 -0.163 0.000 0.957 25 S CB -1.808 61.338 63.200 -0.091 0.000 0.773 25 S HN 0.305 nan 8.310 nan 0.000 0.507 26 T N -1.389 112.802 114.554 -0.605 0.000 3.188 26 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 26 T C 1.254 175.547 174.700 -0.679 0.000 1.077 26 T CA 0.239 61.578 62.100 -1.269 0.000 0.967 26 T CB 0.006 68.256 68.868 -1.031 0.000 1.006 26 T HN 0.348 nan 8.240 nan 0.000 0.552 27 K N 2.145 122.353 120.400 -0.321 0.000 2.077 27 K HA -0.195 4.125 4.320 -0.000 0.000 0.213 27 K C 0.964 177.533 176.600 -0.052 0.000 1.051 27 K CA 2.145 58.349 56.287 -0.140 0.000 0.929 27 K CB -0.416 32.035 32.500 -0.082 0.000 0.715 27 K HN 0.288 nan 8.250 nan 0.000 0.451 28 D N -0.850 119.561 120.400 0.019 0.000 2.440 28 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 28 D C -0.553 175.892 176.300 0.241 0.000 1.150 28 D CA -0.199 53.864 54.000 0.105 0.000 0.832 28 D CB 0.002 40.857 40.800 0.092 0.000 0.992 28 D HN 0.009 nan 8.370 nan 0.000 0.502 29 F N 1.568 121.511 119.950 -0.011 0.000 2.563 29 F HA 0.201 4.728 4.527 -0.000 0.000 0.363 29 F C 0.767 176.557 175.800 -0.016 0.000 1.123 29 F CA -0.883 57.108 58.000 -0.014 0.000 1.307 29 F CB -0.060 38.934 39.000 -0.011 0.000 1.115 29 F HN -0.154 nan 8.300 nan 0.000 0.592 30 L N 2.058 123.357 121.223 0.127 0.000 2.393 30 L HA 0.670 5.010 4.340 -0.000 0.000 0.260 30 L C -1.210 175.673 176.870 0.021 0.000 1.002 30 L CA -1.233 53.643 54.840 0.061 0.000 0.818 30 L CB 1.517 43.590 42.059 0.022 0.000 1.369 30 L HN 0.316 nan 8.230 nan 0.000 0.412 31 L N 2.306 123.542 121.223 0.021 0.000 2.334 31 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 31 L C 1.201 178.066 176.870 -0.009 0.000 1.108 31 L CA 0.659 55.503 54.840 0.007 0.000 0.875 31 L CB 0.222 42.294 42.059 0.021 0.000 1.246 31 L HN 0.969 nan 8.230 nan 0.000 0.439 32 Q N 3.627 123.412 119.800 -0.026 0.000 2.250 32 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 32 Q C -0.335 175.656 176.000 -0.014 0.000 0.941 32 Q CA 1.069 56.850 55.803 -0.038 0.000 0.872 32 Q CB 0.536 29.238 28.738 -0.061 0.000 0.965 32 Q HN 0.856 nan 8.270 nan 0.000 0.480 33 E N -1.321 118.877 120.200 -0.003 0.000 2.430 33 E HA 0.482 4.832 4.350 -0.000 0.000 0.279 33 E C -1.473 175.113 176.600 -0.022 0.000 1.003 33 E CA -0.852 55.554 56.400 0.010 0.000 0.801 33 E CB 1.444 31.185 29.700 0.069 0.000 1.313 33 E HN -0.184 nan 8.360 nan 0.000 0.459 34 T N 1.893 116.417 114.554 -0.051 0.000 2.841 34 T HA 0.374 4.724 4.350 -0.000 0.000 0.285 34 T C -0.859 173.728 174.700 -0.188 0.000 0.991 34 T CA -0.708 61.330 62.100 -0.104 0.000 0.966 34 T CB 1.103 69.928 68.868 -0.072 0.000 0.962 34 T HN 0.439 nan 8.240 nan 0.000 0.438 35 M N 5.130 124.584 119.600 -0.244 0.000 2.205 35 M HA 0.563 5.043 4.480 -0.000 0.000 0.344 35 M C -1.857 174.189 176.300 -0.424 0.000 1.085 35 M CA -0.821 54.303 55.300 -0.293 0.000 1.001 35 M CB 0.440 32.894 32.600 -0.243 0.000 1.626 35 M HN 0.581 nan 8.290 nan 0.000 0.442 36 L N 4.748 125.704 121.223 -0.445 0.000 2.386 36 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 36 L C -0.178 176.464 176.870 -0.379 0.000 0.993 36 L CA -0.878 53.615 54.840 -0.578 0.000 0.819 36 L CB 2.332 43.889 42.059 -0.837 0.000 1.294 36 L HN 0.662 nan 8.230 nan 0.000 0.414 37 R N 1.746 122.005 120.500 -0.402 0.000 2.308 37 R HA 0.510 4.850 4.340 -0.000 0.000 0.305 37 R C -0.674 175.410 176.300 -0.360 0.000 1.053 37 R CA -0.503 55.274 56.100 -0.537 0.000 0.957 37 R CB 1.505 31.148 30.300 -1.095 0.000 1.022 37 R HN 0.485 nan 8.270 nan 0.000 0.461 38 V N 0.046 119.945 119.914 -0.025 0.000 2.555 38 V HA 0.302 4.422 4.120 -0.000 0.000 0.302 38 V C 0.995 177.358 176.094 0.449 0.000 1.038 38 V CA -0.947 61.496 62.300 0.239 0.000 0.887 38 V CB 1.961 33.893 31.823 0.180 0.000 0.991 38 V HN 0.812 nan 8.190 nan 0.000 0.434 39 K N 1.751 122.424 120.400 0.455 0.000 2.025 39 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 39 K C 0.366 177.084 176.600 0.196 0.000 1.049 39 K CA 1.844 58.325 56.287 0.324 0.000 0.933 39 K CB 0.170 32.748 32.500 0.130 0.000 0.714 39 K HN 0.913 nan 8.250 nan 0.000 0.438 40 D N -0.395 120.046 120.400 0.069 0.000 2.473 40 D HA 0.159 4.799 4.640 -0.000 0.000 0.253 40 D C -2.043 174.168 176.300 -0.149 0.000 1.233 40 D CA -2.332 51.623 54.000 -0.077 0.000 0.908 40 D CB 1.939 42.718 40.800 -0.035 0.000 1.170 40 D HN -0.040 nan 8.370 nan 0.000 0.558 41 P HA -0.136 nan 4.420 nan 0.000 0.218 41 P C 1.065 178.190 177.300 -0.291 0.000 1.149 41 P CA 0.824 63.705 63.100 -0.366 0.000 0.817 41 P CB 0.742 32.121 31.700 -0.536 0.000 0.785 42 K N 0.547 120.820 120.400 -0.211 0.000 2.032 42 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 42 K C 2.280 178.839 176.600 -0.069 0.000 1.048 42 K CA 1.543 57.755 56.287 -0.125 0.000 0.927 42 K CB -0.261 32.187 32.500 -0.086 0.000 0.712 42 K HN 0.168 nan 8.250 nan 0.000 0.441 43 K N 0.442 120.811 120.400 -0.052 0.000 2.057 43 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 43 K C 2.341 178.960 176.600 0.031 0.000 1.050 43 K CA 1.455 57.736 56.287 -0.011 0.000 0.935 43 K CB -0.013 32.476 32.500 -0.019 0.000 0.715 43 K HN -0.001 nan 8.250 nan 0.000 0.439 44 S N 1.394 117.117 115.700 0.038 0.000 2.371 44 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 44 S C 1.951 176.690 174.600 0.232 0.000 1.029 44 S CA 0.890 59.192 58.200 0.170 0.000 0.978 44 S CB -0.191 63.118 63.200 0.182 0.000 0.833 44 S HN 0.162 nan 8.310 nan 0.000 0.466 45 L N 1.318 122.569 121.223 0.047 0.000 2.017 45 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 45 L C 2.452 179.366 176.870 0.075 0.000 1.073 45 L CA 1.703 56.564 54.840 0.034 0.000 0.745 45 L CB -0.645 41.355 42.059 -0.098 0.000 0.894 45 L HN 0.304 nan 8.230 nan 0.000 0.432 46 D N -0.197 120.233 120.400 0.049 0.000 2.097 46 D HA -0.286 4.354 4.640 -0.000 0.000 0.195 46 D C 2.050 178.381 176.300 0.051 0.000 0.989 46 D CA 1.299 55.325 54.000 0.043 0.000 0.827 46 D CB -0.111 40.710 40.800 0.035 0.000 0.966 46 D HN 0.215 nan 8.370 nan 0.000 0.456 47 F N -0.317 119.579 119.950 -0.090 0.000 2.075 47 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 47 F C 1.802 177.454 175.800 -0.247 0.000 1.113 47 F CA 1.513 59.387 58.000 -0.209 0.000 1.218 47 F CB -0.578 38.212 39.000 -0.349 0.000 0.984 47 F HN 0.009 nan 8.300 nan 0.000 0.472 48 Y N 0.587 120.936 120.300 0.082 0.000 2.224 48 Y HA -0.192 4.358 4.550 0.000 0.000 0.289 48 Y C 2.900 178.730 175.900 -0.117 0.000 1.146 48 Y CA 1.934 60.006 58.100 -0.046 0.000 1.182 48 Y CB -1.199 37.291 38.460 0.049 0.000 0.983 48 Y HN 0.271 nan 8.280 nan 0.000 0.524 49 T N -2.181 112.404 114.554 0.053 0.000 2.901 49 T HA -0.053 4.297 4.350 -0.000 0.000 0.252 49 T C 2.018 176.710 174.700 -0.013 0.000 1.035 49 T CA 0.920 63.034 62.100 0.023 0.000 1.142 49 T CB -0.265 68.627 68.868 0.041 0.000 0.869 49 T HN 0.193 nan 8.240 nan 0.000 0.442 50 R N 0.457 120.934 120.500 -0.039 0.000 2.062 50 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 50 R C 2.372 178.624 176.300 -0.080 0.000 1.125 50 R CA 1.205 57.282 56.100 -0.038 0.000 0.966 50 R CB -0.368 29.919 30.300 -0.021 0.000 0.861 50 R HN 0.344 nan 8.270 nan 0.000 0.433 51 V N 0.850 120.631 119.914 -0.221 0.000 2.346 51 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 51 V C 2.139 178.126 176.094 -0.178 0.000 1.037 51 V CA 1.383 63.520 62.300 -0.272 0.000 1.029 51 V CB -0.238 31.174 31.823 -0.686 0.000 0.663 51 V HN 0.311 nan 8.190 nan 0.000 0.454 52 L N 0.159 121.213 121.223 -0.282 0.000 2.477 52 L HA 0.336 4.676 4.340 -0.000 0.000 0.220 52 L C 1.671 178.644 176.870 0.171 0.000 1.106 52 L CA 0.846 55.668 54.840 -0.030 0.000 0.851 52 L CB -0.278 41.738 42.059 -0.072 0.000 0.994 52 L HN 0.591 nan 8.230 nan 0.000 0.462 53 G N 0.672 109.531 108.800 0.099 0.000 2.160 53 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 53 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 53 G C 0.225 175.228 174.900 0.172 0.000 1.022 53 G CA 0.091 45.290 45.100 0.165 0.000 0.741 53 G HN 0.203 nan 8.290 nan 0.000 0.508 54 M N -0.041 119.531 119.600 -0.046 0.000 2.197 54 M HA 0.499 4.979 4.480 -0.000 0.000 0.305 54 M C 0.505 176.771 176.300 -0.058 0.000 1.162 54 M CA 0.196 55.321 55.300 -0.293 0.000 1.099 54 M CB 0.966 33.326 32.600 -0.400 0.000 1.430 54 M HN 0.098 nan 8.290 nan 0.000 0.481 55 T N 1.866 116.399 114.554 -0.035 0.000 2.824 55 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 55 T C -0.887 173.856 174.700 0.072 0.000 0.993 55 T CA -0.695 61.435 62.100 0.050 0.000 0.967 55 T CB 1.377 70.303 68.868 0.097 0.000 0.960 55 T HN 0.427 nan 8.240 nan 0.000 0.441 56 L N 5.506 126.788 121.223 0.098 0.000 2.456 56 L HA 0.352 4.692 4.340 -0.000 0.000 0.277 56 L C 0.849 177.822 176.870 0.172 0.000 1.124 56 L CA 0.154 55.080 54.840 0.143 0.000 0.880 56 L CB -0.458 41.693 42.059 0.154 0.000 1.192 56 L HN 0.765 nan 8.230 nan 0.000 0.463 57 I N 1.135 121.832 120.570 0.212 0.000 3.941 57 I HA 0.391 4.561 4.170 -0.000 0.000 0.321 57 I C 0.166 176.425 176.117 0.238 0.000 1.284 57 I CA -0.094 61.358 61.300 0.254 0.000 1.226 57 I CB 0.203 38.399 38.000 0.326 0.000 1.045 57 I HN 0.642 nan 8.210 nan 0.000 0.420 58 Q N 1.972 121.927 119.800 0.257 0.000 2.503 58 Q HA 0.419 4.759 4.340 -0.000 0.000 0.268 58 Q C -1.574 174.603 176.000 0.296 0.000 0.982 58 Q CA -0.638 55.304 55.803 0.232 0.000 0.907 58 Q CB 1.763 30.581 28.738 0.133 0.000 1.467 58 Q HN 0.276 nan 8.270 nan 0.000 0.394 59 K N 2.566 123.063 120.400 0.161 0.000 2.426 59 K HA 0.785 5.105 4.320 -0.000 0.000 0.254 59 K C -1.642 174.945 176.600 -0.021 0.000 0.936 59 K CA -0.546 55.752 56.287 0.018 0.000 0.801 59 K CB 1.154 33.660 32.500 0.010 0.000 1.139 59 K HN 0.755 nan 8.250 nan 0.000 0.424 60 C N 3.044 122.305 119.300 -0.064 0.000 2.441 60 C HA 0.529 4.989 4.460 -0.000 0.000 0.318 60 C C -1.161 173.672 174.990 -0.263 0.000 1.222 60 C CA -0.909 58.029 59.018 -0.134 0.000 1.474 60 C CB 1.091 28.864 27.740 0.054 0.000 2.125 60 C HN 0.800 nan 8.230 nan 0.000 0.479 61 D N 1.329 121.475 120.400 -0.423 0.000 2.362 61 D HA 0.453 5.093 4.640 -0.000 0.000 0.247 61 D C -1.195 174.683 176.300 -0.704 0.000 1.050 61 D CA -0.140 53.684 54.000 -0.293 0.000 0.839 61 D CB 1.782 42.583 40.800 0.000 0.000 1.283 61 D HN 0.382 nan 8.370 nan 0.000 0.477 62 F N 2.107 121.777 119.950 -0.467 0.000 2.451 62 F HA 0.234 4.761 4.527 -0.000 0.000 0.367 62 F C -1.460 173.965 175.800 -0.625 0.000 1.100 62 F CA -1.699 55.931 58.000 -0.616 0.000 1.171 62 F CB 1.722 40.057 39.000 -1.108 0.000 1.405 62 F HN 0.111 nan 8.300 nan 0.000 0.482 63 P HA -0.174 nan 4.420 nan 0.000 0.217 63 P C 1.700 178.869 177.300 -0.217 0.000 1.150 63 P CA 1.358 64.343 63.100 -0.192 0.000 0.832 63 P CB 0.588 32.336 31.700 0.079 0.000 0.787 64 I N -0.702 119.789 120.570 -0.131 0.000 2.252 64 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 64 I C 2.465 178.506 176.117 -0.126 0.000 1.102 64 I CA 1.428 62.676 61.300 -0.086 0.000 1.385 64 I CB -1.444 36.535 38.000 -0.034 0.000 1.064 64 I HN -0.023 nan 8.210 nan 0.000 0.414 65 M N -0.089 119.420 119.600 -0.151 0.000 2.595 65 M HA -0.003 4.477 4.480 -0.000 0.000 0.248 65 M C 0.035 176.216 176.300 -0.199 0.000 1.119 65 M CA 0.336 55.589 55.300 -0.078 0.000 1.079 65 M CB -0.017 32.657 32.600 0.123 0.000 1.472 65 M HN 0.089 nan 8.290 nan 0.000 0.501 66 K N 1.198 121.225 120.400 -0.622 0.000 3.244 66 K HA -0.192 4.128 4.320 -0.000 0.000 0.270 66 K C -1.041 174.853 176.600 -1.177 0.000 1.016 66 K CA 0.539 56.122 56.287 -1.174 0.000 0.754 66 K CB -2.280 29.963 32.500 -0.429 0.000 1.326 66 K HN 0.504 nan 8.250 nan 0.000 0.465 67 F N -3.130 116.099 119.950 -1.202 0.000 2.654 67 F HA 0.684 5.211 4.527 -0.000 0.000 0.308 67 F C -0.685 175.109 175.800 -0.010 0.000 1.108 67 F CA -0.932 56.743 58.000 -0.541 0.000 0.957 67 F CB 1.590 40.438 39.000 -0.254 0.000 1.309 67 F HN -0.176 nan 8.300 nan 0.000 0.446 68 S N 1.932 117.898 115.700 0.444 0.000 2.600 68 S HA 0.831 5.301 4.470 -0.000 0.000 0.300 68 S C -1.156 173.613 174.600 0.282 0.000 1.087 68 S CA -0.852 57.542 58.200 0.323 0.000 0.965 68 S CB 1.867 65.261 63.200 0.323 0.000 1.089 68 S HN 0.656 nan 8.310 nan 0.000 0.496 69 L N 2.194 123.430 121.223 0.022 0.000 2.362 69 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 69 L C -1.681 174.934 176.870 -0.424 0.000 0.998 69 L CA -0.713 54.065 54.840 -0.104 0.000 0.820 69 L CB 1.174 43.237 42.059 0.007 0.000 1.270 69 L HN 0.649 nan 8.230 nan 0.000 0.415 70 Y N 2.142 122.324 120.300 -0.196 0.000 2.328 70 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 70 Y C -0.563 175.173 175.900 -0.274 0.000 0.960 70 Y CA -0.477 57.562 58.100 -0.102 0.000 1.134 70 Y CB 1.533 39.984 38.460 -0.016 0.000 1.166 70 Y HN 0.274 nan 8.280 nan 0.000 0.464 71 F N 4.309 124.336 119.950 0.128 0.000 2.411 71 F HA 0.573 5.100 4.527 0.000 0.000 0.352 71 F C -0.488 175.333 175.800 0.035 0.000 1.123 71 F CA -0.698 57.332 58.000 0.050 0.000 1.044 71 F CB 0.824 39.840 39.000 0.027 0.000 1.135 71 F HN 0.215 nan 8.300 nan 0.000 0.461 72 L N 3.382 124.663 121.223 0.097 0.000 2.334 72 L HA 0.952 5.292 4.340 -0.000 0.000 0.273 72 L C -0.265 176.582 176.870 -0.038 0.000 1.013 72 L CA -0.596 54.248 54.840 0.006 0.000 0.816 72 L CB 1.918 43.914 42.059 -0.105 0.000 1.278 72 L HN 0.776 nan 8.230 nan 0.000 0.431 73 A N 1.053 123.833 122.820 -0.068 0.000 2.601 73 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 73 A C -1.934 175.583 177.584 -0.112 0.000 1.075 73 A CA -0.531 51.453 52.037 -0.088 0.000 0.671 73 A CB 0.725 19.716 19.000 -0.014 0.000 1.277 73 A HN 0.452 nan 8.150 nan 0.000 0.417 74 Y N 1.775 122.115 120.300 0.066 0.000 2.636 74 Y HA 0.420 4.970 4.550 -0.000 0.000 0.341 74 Y C 0.372 176.323 175.900 0.086 0.000 1.169 74 Y CA 0.330 58.474 58.100 0.073 0.000 1.498 74 Y CB 0.312 38.808 38.460 0.060 0.000 1.362 74 Y HN 0.476 nan 8.280 nan 0.000 0.494 75 E N 0.733 121.071 120.200 0.230 0.000 2.367 75 E HA 0.124 4.474 4.350 -0.000 0.000 0.273 75 E C -1.342 175.386 176.600 0.213 0.000 0.903 75 E CA -0.954 55.593 56.400 0.244 0.000 0.764 75 E CB 2.276 32.182 29.700 0.344 0.000 1.252 75 E HN 0.335 nan 8.360 nan 0.000 0.446 76 D N 2.021 122.536 120.400 0.192 0.000 2.371 76 D HA -0.022 4.618 4.640 -0.000 0.000 0.256 76 D C 1.056 177.417 176.300 0.101 0.000 1.193 76 D CA 0.066 54.141 54.000 0.125 0.000 0.881 76 D CB 0.831 41.688 40.800 0.096 0.000 1.143 76 D HN 0.427 nan 8.370 nan 0.000 0.473 77 K N 3.187 123.631 120.400 0.074 0.000 2.442 77 K HA -0.121 4.199 4.320 -0.000 0.000 0.198 77 K C 0.525 177.108 176.600 -0.029 0.000 1.044 77 K CA 0.708 57.017 56.287 0.037 0.000 0.948 77 K CB 0.068 32.592 32.500 0.040 0.000 0.762 77 K HN 0.198 nan 8.250 nan 0.000 0.472 78 N N 1.347 120.030 118.700 -0.028 0.000 2.515 78 N HA -0.065 4.676 4.740 -0.000 0.000 0.185 78 N C 0.316 175.751 175.510 -0.125 0.000 1.109 78 N CA 0.751 53.765 53.050 -0.061 0.000 0.903 78 N CB 0.175 38.644 38.487 -0.030 0.000 0.969 78 N HN 0.306 nan 8.380 nan 0.000 0.450 79 D N 0.433 120.737 120.400 -0.160 0.000 2.348 79 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 79 D C 0.457 176.285 176.300 -0.787 0.000 0.998 79 D CA 0.026 53.843 54.000 -0.304 0.000 0.873 79 D CB 0.521 41.280 40.800 -0.068 0.000 0.925 79 D HN 0.239 nan 8.370 nan 0.000 0.524 80 I N 3.145 123.322 120.570 -0.656 0.000 2.494 80 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 80 I C -1.936 173.873 176.117 -0.513 0.000 1.106 80 I CA -1.567 59.270 61.300 -0.772 0.000 1.369 80 I CB 0.383 38.200 38.000 -0.304 0.000 1.410 80 I HN -0.271 nan 8.210 nan 0.000 0.523 81 P HA -0.003 nan 4.420 nan 0.000 0.267 81 P C 0.223 177.419 177.300 -0.174 0.000 1.201 81 P CA -0.165 62.755 63.100 -0.301 0.000 0.775 81 P CB 0.628 32.181 31.700 -0.245 0.000 0.854 82 K N 0.647 120.975 120.400 -0.119 0.000 2.262 82 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 82 K C 0.576 177.144 176.600 -0.053 0.000 1.049 82 K CA 0.699 56.941 56.287 -0.076 0.000 0.979 82 K CB -0.153 32.310 32.500 -0.061 0.000 0.773 82 K HN 0.628 nan 8.250 nan 0.000 0.474 83 E N 2.277 122.447 120.200 -0.050 0.000 2.316 83 E HA 0.033 4.383 4.350 -0.000 0.000 0.275 83 E C 0.874 177.460 176.600 -0.024 0.000 1.029 83 E CA -0.133 56.249 56.400 -0.031 0.000 0.871 83 E CB 1.365 31.050 29.700 -0.025 0.000 1.022 83 E HN -0.089 nan 8.360 nan 0.000 0.418 84 K N 3.234 123.624 120.400 -0.018 0.000 2.015 84 K HA -0.312 4.008 4.320 -0.000 0.000 0.220 84 K C 0.748 177.345 176.600 -0.005 0.000 1.055 84 K CA 2.465 58.745 56.287 -0.012 0.000 0.951 84 K CB -0.167 32.324 32.500 -0.015 0.000 0.725 84 K HN 0.685 nan 8.250 nan 0.000 0.449 85 D N 0.239 120.636 120.400 -0.005 0.000 2.144 85 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 85 D C 1.877 178.185 176.300 0.013 0.000 0.984 85 D CA 1.191 55.192 54.000 0.001 0.000 0.834 85 D CB -0.142 40.658 40.800 -0.001 0.000 0.955 85 D HN 0.424 nan 8.370 nan 0.000 0.465 86 E N 0.555 120.761 120.200 0.011 0.000 2.106 86 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 86 E C 1.999 178.637 176.600 0.062 0.000 0.984 86 E CA 0.685 57.102 56.400 0.029 0.000 0.806 86 E CB 0.049 29.750 29.700 0.001 0.000 0.750 86 E HN 0.188 nan 8.360 nan 0.000 0.458 87 K N 1.214 121.633 120.400 0.033 0.000 2.032 87 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 87 K C 2.063 178.742 176.600 0.131 0.000 1.048 87 K CA 1.388 57.718 56.287 0.071 0.000 0.927 87 K CB -0.128 32.384 32.500 0.020 0.000 0.712 87 K HN 0.055 nan 8.250 nan 0.000 0.441 88 I N 1.087 121.689 120.570 0.054 0.000 2.226 88 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 88 I C 2.566 178.683 176.117 0.001 0.000 1.100 88 I CA 1.248 62.550 61.300 0.004 0.000 1.374 88 I CB -0.498 37.489 38.000 -0.021 0.000 1.057 88 I HN 0.264 nan 8.210 nan 0.000 0.413 89 A N 0.161 123.004 122.820 0.039 0.000 1.933 89 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 89 A C 2.136 179.759 177.584 0.064 0.000 1.175 89 A CA 1.571 53.627 52.037 0.033 0.000 0.628 89 A CB -1.105 17.922 19.000 0.046 0.000 0.814 89 A HN 0.701 nan 8.150 nan 0.000 0.444 90 W N 0.362 121.626 121.300 -0.060 0.000 2.407 90 W HA 0.041 4.701 4.660 -0.000 0.000 0.305 90 W C 2.363 178.838 176.519 -0.072 0.000 1.196 90 W CA 1.766 59.081 57.345 -0.050 0.000 1.311 90 W CB -0.081 29.360 29.460 -0.032 0.000 1.135 90 W HN 0.309 nan 8.180 nan 0.000 0.514 91 A N 0.289 123.209 122.820 0.166 0.000 1.972 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 91 A C 1.866 179.242 177.584 -0.348 0.000 1.169 91 A CA 1.583 53.561 52.037 -0.098 0.000 0.635 91 A CB -0.904 18.117 19.000 0.036 0.000 0.810 91 A HN 0.401 nan 8.150 nan 0.000 0.446 92 L N 0.252 121.287 121.223 -0.314 0.000 2.592 92 L HA 0.050 4.389 4.340 -0.000 0.000 0.227 92 L C 1.383 178.107 176.870 -0.243 0.000 1.127 92 L CA 0.715 55.353 54.840 -0.337 0.000 0.884 92 L CB 0.245 42.126 42.059 -0.298 0.000 1.065 92 L HN 0.456 nan 8.230 nan 0.000 0.457 93 S N -1.528 114.011 115.700 -0.268 0.000 2.624 93 S HA 0.309 4.779 4.470 -0.000 0.000 0.246 93 S C 0.372 174.795 174.600 -0.295 0.000 1.072 93 S CA -0.802 57.263 58.200 -0.225 0.000 1.045 93 S CB 0.067 63.171 63.200 -0.160 0.000 0.851 93 S HN 0.053 nan 8.310 nan 0.000 0.480 94 R N 1.771 122.062 120.500 -0.349 0.000 2.428 94 R HA 0.477 4.817 4.340 -0.000 0.000 0.294 94 R C -0.200 175.997 176.300 -0.171 0.000 1.000 94 R CA -0.503 55.397 56.100 -0.334 0.000 0.960 94 R CB 0.767 30.813 30.300 -0.423 0.000 1.076 94 R HN 0.335 nan 8.270 nan 0.000 0.475 95 K N 0.947 121.279 120.400 -0.113 0.000 2.355 95 K HA 0.221 4.541 4.320 -0.000 0.000 0.270 95 K C 0.128 176.712 176.600 -0.027 0.000 1.003 95 K CA 0.576 56.833 56.287 -0.050 0.000 0.957 95 K CB 0.561 33.050 32.500 -0.019 0.000 0.939 95 K HN 0.760 nan 8.250 nan 0.000 0.482 96 A N 1.239 124.059 122.820 -0.001 0.000 2.416 96 A HA -0.158 4.162 4.320 -0.000 0.000 0.293 96 A C 0.242 177.837 177.584 0.018 0.000 1.452 96 A CA 1.229 53.282 52.037 0.026 0.000 0.738 96 A CB -2.265 16.773 19.000 0.064 0.000 1.123 96 A HN 0.739 nan 8.150 nan 0.000 0.389 97 T N -1.364 113.192 114.554 0.003 0.000 2.945 97 T HA 0.704 5.054 4.350 -0.000 0.000 0.286 97 T C -0.300 174.399 174.700 -0.001 0.000 1.025 97 T CA -0.343 61.764 62.100 0.011 0.000 1.039 97 T CB 1.475 70.371 68.868 0.046 0.000 1.068 97 T HN 1.655 nan 8.240 nan 0.000 0.497 98 L N 2.304 123.500 121.223 -0.044 0.000 2.298 98 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 98 L C -0.208 176.564 176.870 -0.164 0.000 1.013 98 L CA -0.395 54.361 54.840 -0.140 0.000 0.824 98 L CB 1.178 43.084 42.059 -0.256 0.000 1.221 98 L HN 0.912 nan 8.230 nan 0.000 0.418 99 E N 5.860 125.934 120.200 -0.211 0.000 2.134 99 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 99 E C -1.594 174.811 176.600 -0.326 0.000 0.959 99 E CA -0.619 55.550 56.400 -0.385 0.000 0.783 99 E CB 0.966 30.408 29.700 -0.430 0.000 1.095 99 E HN 0.719 nan 8.360 nan 0.000 0.399 100 L N 3.916 124.984 121.223 -0.259 0.000 2.282 100 L HA 0.365 4.705 4.340 -0.000 0.000 0.288 100 L C -0.103 176.763 176.870 -0.006 0.000 1.033 100 L CA -0.718 54.053 54.840 -0.114 0.000 0.807 100 L CB 1.790 43.839 42.059 -0.017 0.000 1.209 100 L HN 0.518 nan 8.230 nan 0.000 0.423 101 T N 1.626 116.163 114.554 -0.029 0.000 2.749 101 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 101 T C -0.452 174.380 174.700 0.219 0.000 0.970 101 T CA -0.244 61.888 62.100 0.054 0.000 0.980 101 T CB 0.288 69.078 68.868 -0.130 0.000 0.924 101 T HN 0.433 nan 8.240 nan 0.000 0.456 102 H N 4.609 123.857 119.070 0.297 0.000 2.541 102 H HA 0.275 4.831 4.556 -0.000 0.000 0.316 102 H C -0.632 174.946 175.328 0.418 0.000 1.043 102 H CA -0.915 55.355 56.048 0.371 0.000 1.232 102 H CB 0.534 30.588 29.762 0.488 0.000 1.406 102 H HN 0.417 nan 8.280 nan 0.000 0.469 103 N N 5.649 124.460 118.700 0.185 0.000 2.408 103 N HA -0.032 4.708 4.740 -0.000 0.000 0.257 103 N C -0.396 175.074 175.510 -0.066 0.000 1.064 103 N CA -0.331 52.754 53.050 0.058 0.000 0.952 103 N CB 0.546 39.104 38.487 0.117 0.000 1.093 103 N HN 0.463 nan 8.380 nan 0.000 0.490 104 W N 1.344 122.433 121.300 -0.352 0.000 2.343 104 W HA 0.141 4.801 4.660 -0.000 0.000 0.337 104 W C 1.520 178.006 176.519 -0.056 0.000 1.320 104 W CA 0.237 57.402 57.345 -0.299 0.000 1.290 104 W CB -0.694 28.702 29.460 -0.108 0.000 1.206 104 W HN 0.826 nan 8.180 nan 0.000 0.565 105 G N 0.664 109.621 108.800 0.261 0.000 2.279 105 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.223 105 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.223 105 G C 1.177 176.180 174.900 0.173 0.000 1.015 105 G CA 0.787 46.002 45.100 0.193 0.000 0.621 105 G HN 0.691 nan 8.290 nan 0.000 0.506 106 T N 0.725 115.404 114.554 0.208 0.000 2.849 106 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 106 T C 2.058 176.832 174.700 0.124 0.000 1.066 106 T CA 1.994 64.178 62.100 0.140 0.000 1.130 106 T CB -0.394 68.565 68.868 0.152 0.000 0.864 106 T HN 0.777 nan 8.240 nan 0.000 0.481 107 E N 1.945 122.255 120.200 0.183 0.000 2.204 107 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 107 E C 1.052 177.688 176.600 0.061 0.000 0.990 107 E CA 1.423 57.883 56.400 0.099 0.000 0.821 107 E CB -0.427 29.324 29.700 0.085 0.000 0.750 107 E HN 0.534 nan 8.360 nan 0.000 0.477 108 D N 0.913 121.355 120.400 0.069 0.000 2.354 108 D HA -0.021 4.619 4.640 -0.000 0.000 0.209 108 D C -0.082 176.236 176.300 0.030 0.000 1.015 108 D CA 0.358 54.385 54.000 0.045 0.000 0.867 108 D CB -0.006 40.825 40.800 0.052 0.000 0.933 108 D HN 0.104 nan 8.370 nan 0.000 0.520 109 D N 1.648 122.064 120.400 0.028 0.000 2.500 109 D HA 0.011 4.651 4.640 -0.000 0.000 0.219 109 D C 1.174 177.468 176.300 -0.009 0.000 1.137 109 D CA -0.160 53.845 54.000 0.008 0.000 0.946 109 D CB 0.577 41.378 40.800 0.002 0.000 1.022 109 D HN -0.232 nan 8.370 nan 0.000 0.518 110 E N 0.865 121.061 120.200 -0.007 0.000 2.233 110 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 110 E C 1.684 178.270 176.600 -0.024 0.000 1.004 110 E CA 1.252 57.644 56.400 -0.013 0.000 0.819 110 E CB -0.125 29.571 29.700 -0.008 0.000 0.738 110 E HN 0.636 nan 8.360 nan 0.000 0.478 111 T N -2.008 112.531 114.554 -0.026 0.000 3.067 111 T HA -0.018 4.332 4.350 -0.000 0.000 0.261 111 T C 1.131 175.798 174.700 -0.056 0.000 1.110 111 T CA -0.006 62.074 62.100 -0.033 0.000 1.113 111 T CB 0.359 69.210 68.868 -0.027 0.000 0.917 111 T HN -0.089 nan 8.240 nan 0.000 0.499 112 Q N 2.331 122.087 119.800 -0.073 0.000 2.340 112 Q HA 0.414 4.754 4.340 -0.000 0.000 0.249 112 Q C -0.771 175.128 176.000 -0.169 0.000 0.957 112 Q CA 0.065 55.788 55.803 -0.133 0.000 0.882 112 Q CB 1.157 29.800 28.738 -0.158 0.000 1.235 112 Q HN 0.604 nan 8.270 nan 0.000 0.439 113 S N 2.231 117.789 115.700 -0.237 0.000 2.543 113 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 113 S C -1.411 173.028 174.600 -0.268 0.000 1.149 113 S CA -0.846 57.213 58.200 -0.235 0.000 0.866 113 S CB 0.372 63.513 63.200 -0.098 0.000 1.111 113 S HN 0.445 nan 8.310 nan 0.000 0.457 114 Y N 1.431 121.724 120.300 -0.012 0.000 2.326 114 Y HA 0.461 5.011 4.550 0.000 0.000 0.324 114 Y C 1.111 177.011 175.900 0.000 0.000 1.291 114 Y CA -0.385 57.719 58.100 0.007 0.000 1.348 114 Y CB 0.598 39.065 38.460 0.011 0.000 1.294 114 Y HN 0.825 nan 8.280 nan 0.000 0.525 115 H N 2.510 121.660 119.070 0.134 0.000 2.489 115 H HA 0.114 4.670 4.556 -0.000 0.000 0.322 115 H C 0.103 175.466 175.328 0.059 0.000 1.091 115 H CA -0.549 55.530 56.048 0.051 0.000 1.291 115 H CB 1.130 30.930 29.762 0.063 0.000 1.436 115 H HN 0.827 nan 8.280 nan 0.000 0.480 116 N N 3.187 121.625 118.700 -0.437 0.000 2.412 116 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 116 N C 1.286 176.688 175.510 -0.180 0.000 1.101 116 N CA 0.661 53.591 53.050 -0.201 0.000 0.881 116 N CB 0.351 38.726 38.487 -0.187 0.000 0.969 116 N HN 0.875 nan 8.380 nan 0.000 0.459 117 G N 0.065 108.512 108.800 -0.589 0.000 2.176 117 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 117 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 117 G C 0.382 175.082 174.900 -0.333 0.000 0.979 117 G CA 0.251 45.202 45.100 -0.248 0.000 0.641 117 G HN 0.466 nan 8.290 nan 0.000 0.530 118 N N 0.634 119.021 118.700 -0.521 0.000 2.251 118 N HA 0.279 5.019 4.740 -0.000 0.000 0.217 118 N C 0.397 175.750 175.510 -0.261 0.000 1.124 118 N CA 0.942 53.654 53.050 -0.564 0.000 0.843 118 N CB 0.770 38.514 38.487 -1.239 0.000 1.024 118 N HN 0.869 nan 8.380 nan 0.000 0.501 119 S N -0.894 114.744 115.700 -0.103 0.000 2.570 119 S HA 0.313 4.783 4.470 -0.000 0.000 0.270 119 S C -1.198 173.499 174.600 0.162 0.000 1.149 119 S CA -0.965 57.264 58.200 0.049 0.000 0.837 119 S CB 2.097 65.349 63.200 0.087 0.000 1.124 119 S HN -0.159 nan 8.310 nan 0.000 0.465 120 D N 3.143 123.597 120.400 0.091 0.000 2.525 120 D HA 0.269 4.909 4.640 -0.000 0.000 0.235 120 D C -1.959 174.342 176.300 0.001 0.000 1.137 120 D CA 0.045 54.077 54.000 0.054 0.000 0.868 120 D CB 0.338 41.146 40.800 0.013 0.000 1.180 120 D HN 0.484 nan 8.370 nan 0.000 0.465 121 P HA 0.291 nan 4.420 nan 0.000 0.296 121 P C -0.276 177.103 177.300 0.132 0.000 1.306 121 P CA -0.550 62.562 63.100 0.020 0.000 0.818 121 P CB 1.397 33.080 31.700 -0.028 0.000 0.969 122 R N 1.052 121.603 120.500 0.085 0.000 2.583 122 R HA 0.646 4.986 4.340 -0.000 0.000 0.268 122 R C 1.089 177.413 176.300 0.041 0.000 1.101 122 R CA 0.181 56.313 56.100 0.053 0.000 1.180 122 R CB 0.611 30.896 30.300 -0.025 0.000 1.128 122 R HN 0.758 nan 8.270 nan 0.000 0.568 123 G N 0.828 109.640 108.800 0.021 0.000 3.141 123 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.140 123 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.140 123 G C -0.998 173.916 174.900 0.023 0.000 1.162 123 G CA -0.564 44.556 45.100 0.033 0.000 1.485 123 G HN 0.472 nan 8.290 nan 0.000 0.713 124 F N 3.046 122.951 119.950 -0.076 0.000 2.628 124 F HA 0.452 4.979 4.527 0.000 0.000 0.362 124 F C 1.235 176.943 175.800 -0.153 0.000 1.148 124 F CA 1.414 59.350 58.000 -0.107 0.000 1.352 124 F CB 1.438 40.385 39.000 -0.089 0.000 1.081 124 F HN 0.413 nan 8.300 nan 0.000 0.605 125 G N 3.305 111.460 108.800 -1.075 0.000 2.853 125 G HA2 0.180 4.140 3.960 -0.000 0.000 0.202 125 G HA3 0.180 4.140 3.960 -0.000 0.000 0.202 125 G C -0.274 174.018 174.900 -1.013 0.000 1.118 125 G CA 0.599 45.154 45.100 -0.908 0.000 0.831 125 G HN 0.940 nan 8.290 nan 0.000 0.613 126 H N -0.986 117.410 119.070 -1.124 0.000 2.950 126 H HA 0.414 4.970 4.556 0.000 0.000 0.307 126 H C -1.263 174.002 175.328 -0.106 0.000 1.403 126 H CA -0.872 54.935 56.048 -0.401 0.000 1.145 126 H CB 0.636 30.518 29.762 0.201 0.000 1.844 126 H HN 0.309 nan 8.280 nan 0.000 0.515 127 I N -0.672 120.131 120.570 0.388 0.000 2.822 127 I HA 0.869 5.039 4.170 -0.000 0.000 0.312 127 I C 0.023 176.360 176.117 0.367 0.000 1.011 127 I CA -1.026 60.476 61.300 0.336 0.000 1.105 127 I CB 2.143 40.322 38.000 0.298 0.000 1.291 127 I HN 0.723 nan 8.210 nan 0.000 0.474 128 G N 4.024 112.984 108.800 0.266 0.000 2.682 128 G HA2 0.653 4.613 3.960 -0.000 0.000 0.300 128 G HA3 0.653 4.613 3.960 -0.000 0.000 0.300 128 G C -1.154 173.829 174.900 0.138 0.000 1.391 128 G CA -0.511 44.698 45.100 0.181 0.000 0.990 128 G HN 0.419 nan 8.290 nan 0.000 0.501 129 I N 1.130 121.756 120.570 0.093 0.000 2.493 129 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 129 I C 0.395 176.527 176.117 0.025 0.000 0.998 129 I CA -1.197 60.160 61.300 0.096 0.000 1.137 129 I CB 1.610 39.689 38.000 0.132 0.000 1.310 129 I HN 0.584 nan 8.210 nan 0.000 0.445 130 A N 6.445 129.264 122.820 -0.000 0.000 2.276 130 A HA 0.732 5.052 4.320 -0.000 0.000 0.316 130 A C -0.247 177.305 177.584 -0.053 0.000 1.229 130 A CA -0.447 51.574 52.037 -0.026 0.000 0.851 130 A CB 1.005 19.991 19.000 -0.022 0.000 1.165 130 A HN 0.629 nan 8.150 nan 0.000 0.513 131 V N 0.394 120.282 119.914 -0.043 0.000 3.046 131 V HA 0.712 4.832 4.120 -0.000 0.000 0.316 131 V C -2.527 173.540 176.094 -0.046 0.000 1.104 131 V CA -1.934 60.336 62.300 -0.050 0.000 1.006 131 V CB 1.582 33.385 31.823 -0.033 0.000 1.058 131 V HN 0.524 nan 8.190 nan 0.000 0.440 132 P HA 0.155 nan 4.420 nan 0.000 0.225 132 P C -0.269 177.019 177.300 -0.020 0.000 1.156 132 P CA 1.201 64.282 63.100 -0.032 0.000 0.787 132 P CB 0.195 31.875 31.700 -0.033 0.000 0.802 133 D N -1.264 119.118 120.400 -0.031 0.000 2.452 133 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 133 D C 0.844 177.111 176.300 -0.054 0.000 1.366 133 D CA -0.349 53.645 54.000 -0.011 0.000 0.986 133 D CB 1.325 42.127 40.800 0.002 0.000 1.420 133 D HN -0.357 nan 8.370 nan 0.000 0.583 134 V N 3.716 123.571 119.914 -0.098 0.000 2.343 134 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 134 V C 1.720 177.648 176.094 -0.277 0.000 1.051 134 V CA 1.492 63.657 62.300 -0.225 0.000 1.036 134 V CB -0.743 30.855 31.823 -0.375 0.000 0.654 134 V HN 0.570 nan 8.190 nan 0.000 0.451 135 Y N 1.312 121.595 120.300 -0.029 0.000 2.163 135 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 135 Y C 2.950 178.812 175.900 -0.064 0.000 1.136 135 Y CA 1.718 59.798 58.100 -0.033 0.000 1.147 135 Y CB -0.823 37.619 38.460 -0.030 0.000 0.987 135 Y HN 0.391 nan 8.280 nan 0.000 0.509 136 S N -0.128 115.603 115.700 0.051 0.000 2.387 136 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 136 S C 2.240 176.739 174.600 -0.168 0.000 1.026 136 S CA 0.701 58.878 58.200 -0.038 0.000 0.972 136 S CB -0.767 62.413 63.200 -0.033 0.000 0.814 136 S HN 0.340 nan 8.310 nan 0.000 0.477 137 A N 0.869 123.540 122.820 -0.248 0.000 1.883 137 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 137 A C 2.502 179.566 177.584 -0.866 0.000 1.186 137 A CA 1.636 53.332 52.037 -0.568 0.000 0.624 137 A CB -1.520 17.223 19.000 -0.427 0.000 0.822 137 A HN 0.714 nan 8.150 nan 0.000 0.444 138 C N -0.881 118.236 119.300 -0.305 0.000 2.450 138 C HA 0.021 4.481 4.460 -0.000 0.000 0.279 138 C C 2.665 177.723 174.990 0.112 0.000 1.335 138 C CA 1.074 60.152 59.018 0.101 0.000 1.749 138 C CB -0.871 27.016 27.740 0.245 0.000 1.963 138 C HN 0.725 nan 8.230 nan 0.000 0.501 139 K N 1.242 121.633 120.400 -0.015 0.000 2.057 139 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 139 K C 2.329 178.927 176.600 -0.003 0.000 1.049 139 K CA 1.385 57.674 56.287 0.003 0.000 0.931 139 K CB -0.296 32.200 32.500 -0.005 0.000 0.714 139 K HN 0.430 nan 8.250 nan 0.000 0.440 140 R N -0.425 120.011 120.500 -0.106 0.000 2.081 140 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 140 R C 2.121 178.467 176.300 0.077 0.000 1.131 140 R CA 1.501 57.557 56.100 -0.074 0.000 0.960 140 R CB -0.280 29.910 30.300 -0.182 0.000 0.856 140 R HN 0.118 nan 8.270 nan 0.000 0.436 141 F N 1.572 121.582 119.950 0.100 0.000 2.095 141 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 141 F C 2.169 178.100 175.800 0.218 0.000 1.104 141 F CA 1.415 59.486 58.000 0.118 0.000 1.232 141 F CB -0.889 38.166 39.000 0.090 0.000 0.987 141 F HN 0.162 nan 8.300 nan 0.000 0.475 142 E N 0.039 120.515 120.200 0.459 0.000 2.072 142 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 142 E C 2.029 178.732 176.600 0.172 0.000 0.985 142 E CA 1.378 57.960 56.400 0.303 0.000 0.801 142 E CB -0.285 29.487 29.700 0.120 0.000 0.750 142 E HN 0.546 nan 8.360 nan 0.000 0.452 143 E N 0.754 121.030 120.200 0.126 0.000 2.153 143 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 143 E C 1.952 178.609 176.600 0.095 0.000 0.988 143 E CA 0.700 57.150 56.400 0.083 0.000 0.811 143 E CB -0.089 29.643 29.700 0.053 0.000 0.746 143 E HN 0.274 nan 8.360 nan 0.000 0.466 144 L N -0.007 121.293 121.223 0.129 0.000 2.599 144 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 144 L C 1.227 178.167 176.870 0.117 0.000 1.141 144 L CA 0.416 55.325 54.840 0.115 0.000 0.877 144 L CB -0.151 41.988 42.059 0.134 0.000 1.009 144 L HN 0.345 nan 8.230 nan 0.000 0.447 145 G N 0.296 109.179 108.800 0.138 0.000 2.137 145 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 145 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 145 G C 0.153 175.134 174.900 0.135 0.000 1.002 145 G CA -0.009 45.165 45.100 0.123 0.000 0.702 145 G HN 0.094 nan 8.290 nan 0.000 0.515 146 V N 0.332 120.351 119.914 0.175 0.000 2.614 146 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 146 V C 1.116 177.276 176.094 0.111 0.000 1.049 146 V CA 0.006 62.368 62.300 0.103 0.000 1.038 146 V CB 1.480 33.305 31.823 0.004 0.000 0.980 146 V HN 0.366 nan 8.190 nan 0.000 0.481 147 K N 3.237 123.641 120.400 0.008 0.000 2.322 147 K HA 0.394 4.714 4.320 -0.000 0.000 0.283 147 K C -1.067 175.492 176.600 -0.069 0.000 1.042 147 K CA -0.063 56.245 56.287 0.035 0.000 0.958 147 K CB 0.418 32.899 32.500 -0.032 0.000 0.984 147 K HN 0.431 nan 8.250 nan 0.000 0.473 148 F N 2.390 122.307 119.950 -0.055 0.000 2.450 148 F HA 0.211 4.738 4.527 0.000 0.000 0.332 148 F C 0.997 176.706 175.800 -0.151 0.000 1.093 148 F CA -0.743 57.209 58.000 -0.080 0.000 1.003 148 F CB 1.579 40.555 39.000 -0.040 0.000 1.151 148 F HN 0.242 nan 8.300 nan 0.000 0.474 149 V N 1.235 121.090 119.914 -0.099 0.000 2.795 149 V HA 0.087 4.207 4.120 -0.000 0.000 0.243 149 V C 0.234 176.238 176.094 -0.151 0.000 1.069 149 V CA 0.852 62.956 62.300 -0.327 0.000 1.089 149 V CB 0.097 31.319 31.823 -1.002 0.000 0.756 149 V HN 0.594 nan 8.190 nan 0.000 0.471 150 K N 1.106 121.527 120.400 0.034 0.000 2.565 150 K HA 0.344 4.664 4.320 -0.000 0.000 0.249 150 K C -0.909 175.825 176.600 0.224 0.000 0.958 150 K CA -0.554 55.796 56.287 0.105 0.000 0.806 150 K CB 1.635 34.226 32.500 0.151 0.000 1.194 150 K HN 0.080 nan 8.250 nan 0.000 0.434 151 K N 4.161 124.625 120.400 0.106 0.000 2.185 151 K HA 0.162 4.482 4.320 -0.000 0.000 0.271 151 K C -1.731 174.892 176.600 0.040 0.000 1.013 151 K CA -1.984 54.315 56.287 0.020 0.000 0.943 151 K CB 0.950 33.347 32.500 -0.171 0.000 0.998 151 K HN 0.337 nan 8.250 nan 0.000 0.468 152 P HA -0.216 nan 4.420 nan 0.000 0.217 152 P C 0.062 177.394 177.300 0.053 0.000 1.158 152 P CA 1.608 64.677 63.100 -0.052 0.000 0.887 152 P CB 0.205 31.730 31.700 -0.291 0.000 0.792 153 D N -0.724 119.746 120.400 0.117 0.000 2.395 153 D HA 0.073 4.713 4.640 -0.000 0.000 0.226 153 D C -0.305 176.031 176.300 0.060 0.000 1.146 153 D CA 0.273 54.345 54.000 0.120 0.000 0.830 153 D CB -0.247 40.629 40.800 0.127 0.000 0.958 153 D HN 0.142 nan 8.370 nan 0.000 0.501 154 D N 0.187 120.613 120.400 0.043 0.000 2.280 154 D HA 0.486 5.126 4.640 -0.000 0.000 0.236 154 D C 1.252 177.575 176.300 0.039 0.000 1.082 154 D CA 0.110 54.127 54.000 0.028 0.000 0.834 154 D CB 1.501 42.308 40.800 0.011 0.000 1.100 154 D HN 0.155 nan 8.370 nan 0.000 0.486 155 G N 2.406 111.226 108.800 0.034 0.000 2.584 155 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.229 155 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.229 155 G C 0.949 175.874 174.900 0.042 0.000 1.320 155 G CA 0.292 45.414 45.100 0.036 0.000 0.891 155 G HN 0.525 nan 8.290 nan 0.000 0.573 156 K N -0.388 120.038 120.400 0.043 0.000 1.981 156 K HA -0.013 4.307 4.320 -0.000 0.000 0.228 156 K C 1.653 178.283 176.600 0.051 0.000 1.050 156 K CA 2.252 58.566 56.287 0.045 0.000 1.001 156 K CB -0.284 32.245 32.500 0.049 0.000 0.738 156 K HN 0.491 nan 8.250 nan 0.000 0.447 157 M N 2.121 121.758 119.600 0.062 0.000 2.143 157 M HA 0.091 4.571 4.480 -0.000 0.000 0.348 157 M C -0.702 175.635 176.300 0.062 0.000 1.375 157 M CA -0.201 55.136 55.300 0.062 0.000 1.124 157 M CB 1.262 33.905 32.600 0.072 0.000 1.669 157 M HN 0.030 nan 8.290 nan 0.000 0.469 158 K N 1.902 122.341 120.400 0.065 0.000 2.098 158 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 158 K C 0.905 177.550 176.600 0.076 0.000 0.999 158 K CA 0.066 56.405 56.287 0.087 0.000 0.924 158 K CB 0.853 33.421 32.500 0.112 0.000 1.028 158 K HN 0.927 nan 8.250 nan 0.000 0.466 159 G N 0.375 109.218 108.800 0.072 0.000 2.160 159 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 159 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 159 G C -0.479 174.340 174.900 -0.135 0.000 1.008 159 G CA 0.502 45.563 45.100 -0.066 0.000 0.724 159 G HN 0.428 nan 8.290 nan 0.000 0.514 160 L N -0.068 121.095 121.223 -0.101 0.000 2.406 160 L HA 0.907 5.247 4.340 -0.000 0.000 0.272 160 L C -0.149 176.652 176.870 -0.116 0.000 0.980 160 L CA -0.163 54.607 54.840 -0.116 0.000 0.831 160 L CB 1.721 43.750 42.059 -0.049 0.000 1.253 160 L HN 0.921 nan 8.230 nan 0.000 0.406 161 A N 3.920 126.619 122.820 -0.202 0.000 2.423 161 A HA 0.873 5.193 4.320 -0.000 0.000 0.304 161 A C -1.657 175.692 177.584 -0.391 0.000 1.104 161 A CA -0.397 51.575 52.037 -0.108 0.000 0.757 161 A CB 1.056 20.090 19.000 0.056 0.000 1.313 161 A HN 0.545 nan 8.150 nan 0.000 0.423 162 F N 1.108 121.003 119.950 -0.091 0.000 2.507 162 F HA 0.566 5.093 4.527 -0.000 0.000 0.328 162 F C 0.286 175.899 175.800 -0.311 0.000 1.136 162 F CA -0.417 57.449 58.000 -0.224 0.000 0.930 162 F CB 1.810 40.577 39.000 -0.388 0.000 1.166 162 F HN 0.628 nan 8.300 nan 0.000 0.436 163 I N -0.285 120.143 120.570 -0.237 0.000 3.100 163 I HA 0.695 4.865 4.170 -0.000 0.000 0.312 163 I C -1.124 174.870 176.117 -0.206 0.000 1.063 163 I CA -1.006 60.038 61.300 -0.425 0.000 1.031 163 I CB 2.024 39.622 38.000 -0.671 0.000 1.243 163 I HN 0.448 nan 8.210 nan 0.000 0.483 164 Q N 1.452 121.116 119.800 -0.227 0.000 2.377 164 Q HA 0.290 4.630 4.340 -0.000 0.000 0.271 164 Q C -1.347 174.408 176.000 -0.408 0.000 1.077 164 Q CA -0.888 54.821 55.803 -0.157 0.000 0.820 164 Q CB 2.379 31.046 28.738 -0.119 0.000 1.347 164 Q HN 0.768 nan 8.270 nan 0.000 0.444 165 D N 1.013 121.129 120.400 -0.474 0.000 2.478 165 D HA 0.166 4.806 4.640 -0.000 0.000 0.269 165 D C -1.895 173.991 176.300 -0.690 0.000 1.232 165 D CA -1.686 51.611 54.000 -1.171 0.000 1.059 165 D CB 0.063 40.473 40.800 -0.649 0.000 1.104 165 D HN 0.151 nan 8.370 nan 0.000 0.566 166 P HA -0.021 nan 4.420 nan 0.000 0.222 166 P C 0.046 177.254 177.300 -0.153 0.000 1.147 166 P CA 1.185 64.122 63.100 -0.271 0.000 0.790 166 P CB 0.099 31.696 31.700 -0.172 0.000 0.780 167 D N -2.216 118.109 120.400 -0.124 0.000 2.350 167 D HA 0.216 4.856 4.640 -0.000 0.000 0.213 167 D C 1.424 177.560 176.300 -0.272 0.000 1.031 167 D CA 0.828 54.734 54.000 -0.156 0.000 0.861 167 D CB -0.228 40.477 40.800 -0.159 0.000 0.926 167 D HN 0.096 nan 8.370 nan 0.000 0.520 168 G N -0.227 108.455 108.800 -0.198 0.000 2.176 168 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.232 168 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.232 168 G C -0.187 174.727 174.900 0.023 0.000 0.986 168 G CA -0.535 44.505 45.100 -0.100 0.000 0.643 168 G HN 0.242 nan 8.290 nan 0.000 0.522 169 Y N 0.030 120.422 120.300 0.154 0.000 2.610 169 Y HA 0.431 4.981 4.550 0.000 0.000 0.332 169 Y C 0.860 176.994 175.900 0.390 0.000 1.201 169 Y CA -0.609 57.655 58.100 0.274 0.000 1.465 169 Y CB 0.302 38.931 38.460 0.282 0.000 1.283 169 Y HN 0.194 nan 8.280 nan 0.000 0.563 170 W N 4.452 125.929 121.300 0.296 0.000 2.218 170 W HA 0.463 5.123 4.660 0.000 0.000 0.326 170 W C -0.515 176.194 176.519 0.317 0.000 1.276 170 W CA -1.215 56.272 57.345 0.237 0.000 1.210 170 W CB 0.066 29.632 29.460 0.176 0.000 1.143 170 W HN 0.241 nan 8.180 nan 0.000 0.563 171 I N 2.553 123.383 120.570 0.434 0.000 2.439 171 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 171 I C 0.083 176.213 176.117 0.022 0.000 1.021 171 I CA -1.117 60.350 61.300 0.278 0.000 1.091 171 I CB 1.567 39.688 38.000 0.202 0.000 1.242 171 I HN 0.285 nan 8.210 nan 0.000 0.439 172 Q N 5.842 125.567 119.800 -0.125 0.000 2.352 172 Q HA 0.375 4.715 4.340 -0.000 0.000 0.260 172 Q C -1.091 174.706 176.000 -0.339 0.000 0.976 172 Q CA -0.152 55.236 55.803 -0.691 0.000 0.881 172 Q CB 1.088 29.452 28.738 -0.623 0.000 1.235 172 Q HN 0.463 nan 8.270 nan 0.000 0.419 173 I N 6.170 126.496 120.570 -0.407 0.000 2.410 173 I HA 0.434 4.604 4.170 -0.000 0.000 0.286 173 I C -0.483 175.527 176.117 -0.179 0.000 1.009 173 I CA -0.448 60.747 61.300 -0.175 0.000 1.111 173 I CB 0.862 38.832 38.000 -0.049 0.000 1.262 173 I HN 0.701 nan 8.210 nan 0.000 0.443 174 L N 5.970 127.127 121.223 -0.110 0.000 2.540 174 L HA 0.634 4.974 4.340 -0.000 0.000 0.256 174 L C -1.538 175.297 176.870 -0.060 0.000 1.001 174 L CA -0.598 54.184 54.840 -0.097 0.000 0.843 174 L CB 2.767 44.767 42.059 -0.098 0.000 1.436 174 L HN 0.470 nan 8.230 nan 0.000 0.410 175 N N 2.523 121.193 118.700 -0.049 0.000 2.558 175 N HA 0.459 5.199 4.740 -0.000 0.000 0.242 175 N C -2.235 173.268 175.510 -0.013 0.000 0.979 175 N CA -2.379 50.654 53.050 -0.028 0.000 0.931 175 N CB 1.624 40.100 38.487 -0.018 0.000 1.122 175 N HN 0.370 nan 8.380 nan 0.000 0.508 176 P HA -0.064 nan 4.420 nan 0.000 0.218 176 P C 0.466 177.769 177.300 0.005 0.000 1.148 176 P CA 1.070 64.169 63.100 -0.001 0.000 0.822 176 P CB 0.376 32.076 31.700 -0.000 0.000 0.784 177 N N -0.930 117.772 118.700 0.004 0.000 2.461 177 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 177 N C 1.031 176.549 175.510 0.014 0.000 1.134 177 N CA 0.725 53.779 53.050 0.008 0.000 0.878 177 N CB -0.004 38.486 38.487 0.006 0.000 0.972 177 N HN 0.312 nan 8.380 nan 0.000 0.456 178 K N -0.796 119.614 120.400 0.017 0.000 2.402 178 K HA 0.240 4.560 4.320 -0.000 0.000 0.204 178 K C 1.029 177.645 176.600 0.027 0.000 1.056 178 K CA -0.199 56.104 56.287 0.027 0.000 1.069 178 K CB 0.410 32.936 32.500 0.043 0.000 0.888 178 K HN -0.104 nan 8.250 nan 0.000 0.546 179 M N 1.296 120.908 119.600 0.019 0.000 2.229 179 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 179 M C 2.026 178.340 176.300 0.024 0.000 1.063 179 M CA 1.121 56.433 55.300 0.020 0.000 1.114 179 M CB -0.324 32.285 32.600 0.015 0.000 1.387 179 M HN 0.186 nan 8.290 nan 0.000 0.420 180 A N -1.458 121.375 122.820 0.021 0.000 1.948 180 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 180 A C 2.208 179.805 177.584 0.022 0.000 1.177 180 A CA 2.323 54.373 52.037 0.021 0.000 0.636 180 A CB -1.257 17.753 19.000 0.018 0.000 0.815 180 A HN 0.492 nan 8.150 nan 0.000 0.449 181 T N -0.456 114.112 114.554 0.024 0.000 3.085 181 T HA 0.088 4.438 4.350 -0.000 0.000 0.263 181 T C 1.117 175.834 174.700 0.029 0.000 1.127 181 T CA 0.469 62.584 62.100 0.025 0.000 1.103 181 T CB -0.068 68.815 68.868 0.025 0.000 0.921 181 T HN 0.204 nan 8.240 nan 0.000 0.510 182 L N 0.324 121.567 121.223 0.033 0.000 2.769 182 L HA 0.541 4.881 4.340 -0.000 0.000 0.240 182 L C -0.100 176.791 176.870 0.035 0.000 1.163 182 L CA 0.501 55.363 54.840 0.037 0.000 0.962 182 L CB -0.568 41.517 42.059 0.044 0.000 1.258 182 L HN 0.297 nan 8.230 nan 0.000 0.513 183 M N 0.000 119.618 119.600 0.031 0.000 2.572 183 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 183 M CA 0.000 55.318 55.300 0.030 0.000 0.988 183 M CB 0.000 32.619 32.600 0.031 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411