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 2frq_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcKYGN KGcNGGFMTT XXXAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN SVGVDARHPS FFXXXXLYRS DATA SEQUENCE GVYYQNVNHG VXXXXXXLVV GYGKNSWXXX XXXXXXXGHN FGEEGYIRMA DATA SEQUENCE RNASFPSXXX XXXXYPEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.918 176.870 0.080 0.000 1.165 1 L CA 0.000 54.877 54.840 0.063 0.000 0.813 1 L CB 0.000 42.104 42.059 0.074 0.000 0.961 2 P HA 0.155 nan 4.420 nan 0.000 0.269 2 P C -0.237 177.153 177.300 0.150 0.000 1.209 2 P CA -0.307 62.829 63.100 0.060 0.000 0.776 2 P CB 0.638 32.324 31.700 -0.023 0.000 0.876 3 D N -0.628 119.828 120.400 0.093 0.000 2.219 3 D HA -0.047 4.594 4.640 0.000 0.000 0.205 3 D C 0.512 176.936 176.300 0.207 0.000 0.970 3 D CA 1.189 55.271 54.000 0.137 0.000 0.851 3 D CB 0.051 40.886 40.800 0.059 0.000 0.943 3 D HN 0.462 nan 8.370 nan 0.000 0.488 4 S N -1.212 114.492 115.700 0.006 0.000 2.556 4 S HA 0.677 5.147 4.470 0.000 0.000 0.271 4 S C -0.907 173.377 174.600 -0.527 0.000 1.135 4 S CA -0.869 57.187 58.200 -0.241 0.000 0.858 4 S CB 2.662 65.783 63.200 -0.132 0.000 1.114 4 S HN -0.180 nan 8.310 nan 0.000 0.468 5 V N 1.426 120.842 119.914 -0.830 0.000 2.888 5 V HA 0.691 4.811 4.120 0.000 0.000 0.309 5 V C -1.672 174.117 176.094 -0.507 0.000 1.114 5 V CA -0.504 61.363 62.300 -0.722 0.000 0.940 5 V CB 2.149 33.447 31.823 -0.874 0.000 1.021 5 V HN 1.058 nan 8.190 nan 0.000 0.426 6 D N 2.071 122.207 120.400 -0.439 0.000 2.323 6 D HA 0.248 4.888 4.640 0.000 0.000 0.242 6 D C 0.017 176.172 176.300 -0.242 0.000 1.347 6 D CA -0.424 53.426 54.000 -0.250 0.000 0.988 6 D CB 1.042 41.729 40.800 -0.188 0.000 1.314 6 D HN 0.501 nan 8.370 nan 0.000 0.564 7 W N 2.468 123.728 121.300 -0.067 0.000 2.538 7 W HA 0.008 4.668 4.660 0.000 0.000 0.254 7 W C 2.135 178.640 176.519 -0.023 0.000 1.249 7 W CA 0.130 57.454 57.345 -0.036 0.000 1.253 7 W CB 0.169 29.624 29.460 -0.009 0.000 1.130 7 W HN 0.292 nan 8.180 nan 0.000 0.618 8 R N 0.282 120.856 120.500 0.124 0.000 2.115 8 R HA -0.120 4.220 4.340 0.000 0.000 0.230 8 R C 1.604 177.920 176.300 0.026 0.000 1.111 8 R CA 1.358 57.501 56.100 0.071 0.000 0.976 8 R CB -0.367 29.923 30.300 -0.017 0.000 0.870 8 R HN 0.346 nan 8.270 nan 0.000 0.445 9 E N 0.624 120.806 120.200 -0.030 0.000 2.347 9 E HA -0.133 4.217 4.350 0.000 0.000 0.196 9 E C 0.970 177.552 176.600 -0.030 0.000 1.008 9 E CA 0.818 57.187 56.400 -0.053 0.000 0.852 9 E CB 0.155 29.790 29.700 -0.109 0.000 0.783 9 E HN 0.306 nan 8.360 nan 0.000 0.505 10 K N -0.242 120.164 120.400 0.010 0.000 2.372 10 K HA 0.149 4.469 4.320 0.000 0.000 0.200 10 K C 0.752 177.423 176.600 0.118 0.000 1.022 10 K CA 0.346 56.669 56.287 0.061 0.000 1.125 10 K CB 0.964 33.525 32.500 0.101 0.000 0.855 10 K HN 0.130 nan 8.250 nan 0.000 0.524 11 G N 1.076 109.937 108.800 0.100 0.000 2.249 11 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 11 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 11 G C 0.512 175.483 174.900 0.120 0.000 1.036 11 G CA 0.287 45.444 45.100 0.095 0.000 0.824 11 G HN 0.453 nan 8.290 nan 0.000 0.504 12 C N -0.257 119.148 119.300 0.174 0.000 2.884 12 C HA 0.525 4.985 4.460 0.000 0.000 0.287 12 C C 0.993 176.050 174.990 0.111 0.000 1.310 12 C CA -0.150 58.955 59.018 0.145 0.000 1.725 12 C CB -0.563 27.295 27.740 0.196 0.000 2.060 12 C HN 0.424 nan 8.230 nan 0.000 0.618 13 V N 1.715 121.709 119.914 0.132 0.000 2.483 13 V HA 0.417 4.537 4.120 0.000 0.000 0.297 13 V C 0.521 176.688 176.094 0.122 0.000 1.027 13 V CA -0.271 62.109 62.300 0.134 0.000 0.855 13 V CB 1.773 33.714 31.823 0.196 0.000 0.995 13 V HN 0.455 nan 8.190 nan 0.000 0.424 14 T N 1.264 115.878 114.554 0.101 0.000 2.754 14 T HA 0.369 4.720 4.350 0.000 0.000 0.286 14 T C 0.176 174.940 174.700 0.107 0.000 0.997 14 T CA -0.615 61.539 62.100 0.090 0.000 0.982 14 T CB 0.833 69.744 68.868 0.071 0.000 1.027 14 T HN 0.550 nan 8.240 nan 0.000 0.529 15 E N 0.385 120.643 120.200 0.097 0.000 2.436 15 E HA 0.130 4.480 4.350 0.000 0.000 0.262 15 E C -0.019 176.625 176.600 0.073 0.000 1.063 15 E CA -0.083 56.381 56.400 0.107 0.000 0.944 15 E CB 0.720 30.480 29.700 0.101 0.000 0.950 15 E HN 0.492 nan 8.360 nan 0.000 0.444 16 V N 4.359 124.317 119.914 0.073 0.000 2.655 16 V HA -0.049 4.071 4.120 0.000 0.000 0.300 16 V C 0.766 176.827 176.094 -0.056 0.000 1.044 16 V CA 0.384 62.665 62.300 -0.031 0.000 1.095 16 V CB 0.521 32.332 31.823 -0.020 0.000 0.952 16 V HN 0.423 nan 8.190 nan 0.000 0.485 17 K N 3.381 123.667 120.400 -0.190 0.000 2.139 17 K HA 0.431 4.751 4.320 0.000 0.000 0.243 17 K C -0.932 175.461 176.600 -0.346 0.000 0.983 17 K CA -0.695 55.419 56.287 -0.288 0.000 0.890 17 K CB 1.673 33.867 32.500 -0.510 0.000 1.090 17 K HN 0.632 nan 8.250 nan 0.000 0.445 18 Y N 2.031 122.085 120.300 -0.410 0.000 2.376 18 Y HA 0.060 4.611 4.550 0.000 0.000 0.326 18 Y C 1.339 177.096 175.900 -0.239 0.000 0.970 18 Y CA -0.233 57.709 58.100 -0.263 0.000 1.248 18 Y CB 1.090 39.475 38.460 -0.125 0.000 1.117 18 Y HN 0.600 nan 8.280 nan 0.000 0.476 19 Q N 4.441 123.894 119.800 -0.579 0.000 2.297 19 Q HA 0.253 4.593 4.340 0.000 0.000 0.204 19 Q C 1.148 177.148 176.000 -0.001 0.000 0.962 19 Q CA 0.759 56.447 55.803 -0.192 0.000 0.879 19 Q CB 0.184 28.876 28.738 -0.077 0.000 0.947 19 Q HN 0.925 nan 8.270 nan 0.000 0.462 20 G N 1.133 109.575 108.800 -0.597 0.000 2.552 20 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 20 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 20 G C 0.124 174.920 174.900 -0.173 0.000 1.234 20 G CA 0.092 44.988 45.100 -0.340 0.000 0.944 20 G HN 0.335 nan 8.290 nan 0.000 0.568 21 S N -0.287 115.383 115.700 -0.049 0.000 2.763 21 S HA 0.343 4.813 4.470 0.000 0.000 0.237 21 S C 0.387 174.986 174.600 -0.001 0.000 0.966 21 S CA 0.619 58.791 58.200 -0.046 0.000 1.017 21 S CB -0.636 62.545 63.200 -0.031 0.000 0.780 21 S HN 1.101 nan 8.310 nan 0.000 0.476 22 c N 1.402 120.032 118.600 0.050 0.000 2.345 22 c HA 0.720 5.290 4.570 0.000 0.000 0.323 22 c C 1.173 175.351 174.090 0.147 0.000 1.276 22 c CA -0.822 55.568 56.329 0.102 0.000 1.543 22 c CB -0.089 42.504 42.510 0.137 0.000 2.211 22 c HN 0.488 nan 8.230 nan 0.000 0.493 23 G N 4.428 113.313 108.800 0.142 0.000 3.102 23 G HA2 0.429 4.389 3.960 0.000 0.000 0.264 23 G HA3 0.429 4.389 3.960 0.000 0.000 0.264 23 G C 0.710 175.771 174.900 0.268 0.000 0.788 23 G CA 0.464 45.677 45.100 0.188 0.000 2.029 23 G HN 1.372 nan 8.290 nan 0.000 0.608 24 A N 0.385 123.311 122.820 0.177 0.000 2.507 24 A HA 0.232 4.552 4.320 0.000 0.000 0.270 24 A C 2.171 179.621 177.584 -0.223 0.000 1.318 24 A CA 0.496 52.449 52.037 -0.140 0.000 0.924 24 A CB -0.799 18.132 19.000 -0.115 0.000 1.061 24 A HN 0.940 nan 8.150 nan 0.000 0.516 25 C N -1.050 118.286 119.300 0.060 0.000 2.401 25 C HA -0.182 4.278 4.460 0.000 0.000 0.276 25 C C 2.501 177.416 174.990 -0.125 0.000 1.233 25 C CA 0.967 59.992 59.018 0.011 0.000 1.753 25 C CB -1.919 25.822 27.740 0.000 0.000 2.029 25 C HN 0.865 nan 8.230 nan 0.000 0.478 26 W N 2.547 123.765 121.300 -0.137 0.000 2.363 26 W HA 0.039 4.699 4.660 0.000 0.000 0.296 26 W C 2.238 178.618 176.519 -0.232 0.000 1.212 26 W CA 1.397 58.620 57.345 -0.203 0.000 1.260 26 W CB -1.579 27.742 29.460 -0.232 0.000 1.131 26 W HN 0.484 nan 8.180 nan 0.000 0.530 27 A N 0.822 122.875 122.820 -1.279 0.000 1.898 27 A HA -0.057 4.263 4.320 0.000 0.000 0.216 27 A C 1.938 179.065 177.584 -0.761 0.000 1.181 27 A CA 1.392 52.689 52.037 -1.234 0.000 0.620 27 A CB -1.410 16.607 19.000 -1.639 0.000 0.819 27 A HN 0.225 nan 8.150 nan 0.000 0.442 28 F N -0.092 119.549 119.950 -0.516 0.000 2.186 28 F HA -0.124 4.403 4.527 0.000 0.000 0.299 28 F C 2.967 178.609 175.800 -0.264 0.000 1.090 28 F CA 1.419 59.198 58.000 -0.368 0.000 1.307 28 F CB -0.175 38.606 39.000 -0.365 0.000 1.019 28 F HN 0.277 nan 8.300 nan 0.000 0.489 29 S N 0.034 115.677 115.700 -0.096 0.000 2.356 29 S HA -0.193 4.277 4.470 0.000 0.000 0.223 29 S C 2.299 176.874 174.600 -0.042 0.000 1.032 29 S CA 1.205 59.359 58.200 -0.077 0.000 1.005 29 S CB -0.528 62.613 63.200 -0.098 0.000 0.867 29 S HN 0.298 nan 8.310 nan 0.000 0.449 30 A N 1.378 124.112 122.820 -0.144 0.000 1.877 30 A HA -0.039 4.281 4.320 0.000 0.000 0.216 30 A C 2.470 180.104 177.584 0.082 0.000 1.186 30 A CA 2.105 54.059 52.037 -0.139 0.000 0.620 30 A CB -1.335 17.398 19.000 -0.444 0.000 0.822 30 A HN 0.974 nan 8.150 nan 0.000 0.443 31 V N -1.659 118.222 119.914 -0.056 0.000 2.407 31 V HA -0.033 4.088 4.120 0.000 0.000 0.248 31 V C 2.362 178.475 176.094 0.032 0.000 1.055 31 V CA 1.985 64.276 62.300 -0.016 0.000 1.049 31 V CB -1.838 29.918 31.823 -0.111 0.000 0.662 31 V HN 0.421 nan 8.190 nan 0.000 0.455 32 G N 0.187 109.005 108.800 0.029 0.000 2.440 32 G HA2 -0.171 3.790 3.960 0.000 0.000 0.218 32 G HA3 -0.171 3.790 3.960 0.000 0.000 0.218 32 G C 1.739 176.665 174.900 0.042 0.000 1.154 32 G CA 1.395 46.517 45.100 0.037 0.000 0.767 32 G HN 0.890 nan 8.290 nan 0.000 0.552 33 A N 0.250 123.124 122.820 0.090 0.000 1.902 33 A HA 0.085 4.405 4.320 0.000 0.000 0.217 33 A C 2.344 179.943 177.584 0.026 0.000 1.181 33 A CA 1.629 53.715 52.037 0.082 0.000 0.623 33 A CB -0.436 18.702 19.000 0.231 0.000 0.818 33 A HN 0.399 nan 8.150 nan 0.000 0.443 34 L N 0.100 121.371 121.223 0.080 0.000 2.141 34 L HA -0.083 4.258 4.340 0.000 0.000 0.209 34 L C 2.114 178.986 176.870 0.004 0.000 1.094 34 L CA 2.053 56.909 54.840 0.028 0.000 0.763 34 L CB -0.632 41.476 42.059 0.082 0.000 0.908 34 L HN 0.513 nan 8.230 nan 0.000 0.437 35 E N -0.598 119.611 120.200 0.014 0.000 2.118 35 E HA -0.241 4.109 4.350 0.000 0.000 0.195 35 E C 2.187 178.779 176.600 -0.014 0.000 0.992 35 E CA 1.225 57.631 56.400 0.010 0.000 0.804 35 E CB -0.274 29.440 29.700 0.024 0.000 0.741 35 E HN 0.640 nan 8.360 nan 0.000 0.458 36 A N 1.075 123.862 122.820 -0.055 0.000 1.898 36 A HA -0.206 4.114 4.320 0.000 0.000 0.216 36 A C 2.106 179.612 177.584 -0.130 0.000 1.181 36 A CA 1.106 53.070 52.037 -0.122 0.000 0.620 36 A CB -0.268 18.570 19.000 -0.271 0.000 0.819 36 A HN 0.093 nan 8.150 nan 0.000 0.442 37 Q N -0.800 118.929 119.800 -0.119 0.000 2.124 37 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 37 Q C 2.070 178.045 176.000 -0.042 0.000 0.977 37 Q CA 1.360 57.109 55.803 -0.090 0.000 0.850 37 Q CB -0.694 28.000 28.738 -0.074 0.000 0.901 37 Q HN 0.592 nan 8.270 nan 0.000 0.429 38 L N 1.282 122.491 121.223 -0.023 0.000 2.046 38 L HA -0.176 4.164 4.340 0.000 0.000 0.208 38 L C 2.250 179.124 176.870 0.008 0.000 1.077 38 L CA 1.891 56.731 54.840 0.000 0.000 0.747 38 L CB -0.479 41.588 42.059 0.013 0.000 0.896 38 L HN 0.011 nan 8.230 nan 0.000 0.432 39 K N -0.244 120.160 120.400 0.006 0.000 2.057 39 K HA -0.114 4.206 4.320 0.000 0.000 0.207 39 K C 1.956 178.573 176.600 0.028 0.000 1.049 39 K CA 1.806 58.108 56.287 0.024 0.000 0.931 39 K CB -0.583 31.938 32.500 0.035 0.000 0.714 39 K HN 0.438 nan 8.250 nan 0.000 0.440 40 L N 0.062 121.292 121.223 0.012 0.000 2.131 40 L HA -0.147 4.193 4.340 0.000 0.000 0.210 40 L C 2.793 179.678 176.870 0.024 0.000 1.092 40 L CA 1.837 56.693 54.840 0.026 0.000 0.759 40 L CB -0.664 41.394 42.059 -0.003 0.000 0.903 40 L HN 0.337 nan 8.230 nan 0.000 0.435 41 K N -0.076 120.332 120.400 0.013 0.000 2.128 41 K HA -0.058 4.262 4.320 0.000 0.000 0.202 41 K C 2.021 178.633 176.600 0.020 0.000 1.050 41 K CA 1.479 57.775 56.287 0.015 0.000 0.966 41 K CB -1.113 31.392 32.500 0.008 0.000 0.759 41 K HN 0.491 nan 8.250 nan 0.000 0.454 42 T N -5.106 109.461 114.554 0.021 0.000 3.014 42 T HA 0.372 4.722 4.350 0.000 0.000 0.250 42 T C 1.758 176.474 174.700 0.027 0.000 1.060 42 T CA 1.223 63.337 62.100 0.024 0.000 1.040 42 T CB 0.498 69.381 68.868 0.025 0.000 0.971 42 T HN 1.379 nan 8.240 nan 0.000 0.497 43 G N 1.522 110.340 108.800 0.031 0.000 2.176 43 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 43 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 43 G C -0.130 174.791 174.900 0.035 0.000 0.979 43 G CA 0.155 45.276 45.100 0.034 0.000 0.641 43 G HN 0.683 nan 8.290 nan 0.000 0.530 44 K N -0.255 120.166 120.400 0.034 0.000 2.244 44 K HA 0.653 4.973 4.320 0.000 0.000 0.260 44 K C -0.778 175.845 176.600 0.037 0.000 0.951 44 K CA -1.044 55.264 56.287 0.035 0.000 0.826 44 K CB 2.397 34.917 32.500 0.033 0.000 1.108 44 K HN 0.084 nan 8.250 nan 0.000 0.433 45 L N 3.987 125.235 121.223 0.041 0.000 2.257 45 L HA 0.327 4.667 4.340 0.000 0.000 0.290 45 L C -1.264 175.631 176.870 0.043 0.000 1.044 45 L CA -0.295 54.572 54.840 0.044 0.000 0.810 45 L CB 1.139 43.229 42.059 0.051 0.000 1.193 45 L HN 0.347 nan 8.230 nan 0.000 0.425 46 V N 3.898 123.837 119.914 0.042 0.000 2.623 46 V HA 0.430 4.550 4.120 0.000 0.000 0.304 46 V C 0.109 176.229 176.094 0.043 0.000 1.054 46 V CA -0.708 61.618 62.300 0.043 0.000 0.882 46 V CB 1.940 33.788 31.823 0.043 0.000 1.002 46 V HN 0.773 nan 8.190 nan 0.000 0.424 47 S N 5.155 120.883 115.700 0.046 0.000 2.531 47 S HA 0.536 5.006 4.470 0.000 0.000 0.279 47 S C -0.130 174.493 174.600 0.038 0.000 1.305 47 S CA -0.246 57.981 58.200 0.046 0.000 1.058 47 S CB 0.256 63.489 63.200 0.056 0.000 0.899 47 S HN 0.461 nan 8.310 nan 0.000 0.493 48 L N 1.859 123.095 121.223 0.022 0.000 2.358 48 L HA 0.447 4.787 4.340 0.000 0.000 0.268 48 L C 0.762 177.608 176.870 -0.039 0.000 1.032 48 L CA -0.670 54.175 54.840 0.009 0.000 0.805 48 L CB 1.207 43.271 42.059 0.009 0.000 1.253 48 L HN 0.501 nan 8.230 nan 0.000 0.452 49 S N 0.590 116.260 115.700 -0.050 0.000 2.423 49 S HA 0.242 4.712 4.470 0.000 0.000 0.302 49 S C 0.946 175.365 174.600 -0.302 0.000 1.143 49 S CA -0.130 57.986 58.200 -0.139 0.000 1.080 49 S CB 0.680 63.802 63.200 -0.130 0.000 1.081 49 S HN 0.676 nan 8.310 nan 0.000 0.522 50 A N 4.515 127.080 122.820 -0.424 0.000 1.969 50 A HA -0.062 4.258 4.320 0.000 0.000 0.218 50 A C 2.057 179.304 177.584 -0.562 0.000 1.169 50 A CA 1.398 52.998 52.037 -0.728 0.000 0.635 50 A CB -0.629 17.451 19.000 -1.534 0.000 0.810 50 A HN 0.755 nan 8.150 nan 0.000 0.445 51 Q N 0.608 120.201 119.800 -0.345 0.000 2.124 51 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 51 Q C 1.791 177.425 176.000 -0.609 0.000 0.977 51 Q CA 2.128 57.753 55.803 -0.297 0.000 0.850 51 Q CB -0.659 27.998 28.738 -0.134 0.000 0.901 51 Q HN 0.819 nan 8.270 nan 0.000 0.429 52 N N -1.215 116.934 118.700 -0.918 0.000 2.104 52 N HA -0.174 4.566 4.740 0.000 0.000 0.190 52 N C 1.550 176.809 175.510 -0.417 0.000 1.024 52 N CA 1.205 53.755 53.050 -0.834 0.000 0.853 52 N CB -0.062 38.157 38.487 -0.445 0.000 1.008 52 N HN 0.283 nan 8.380 nan 0.000 0.424 53 L N 0.064 121.039 121.223 -0.413 0.000 2.072 53 L HA -0.100 4.240 4.340 0.000 0.000 0.205 53 L C 2.366 179.074 176.870 -0.270 0.000 1.079 53 L CA 0.568 55.165 54.840 -0.404 0.000 0.752 53 L CB -0.441 41.341 42.059 -0.461 0.000 0.906 53 L HN 0.087 nan 8.230 nan 0.000 0.436 54 V N 0.151 119.882 119.914 -0.304 0.000 2.332 54 V HA -0.307 3.813 4.120 0.000 0.000 0.248 54 V C 1.991 178.084 176.094 -0.001 0.000 1.055 54 V CA 2.055 64.312 62.300 -0.072 0.000 1.038 54 V CB -0.497 31.265 31.823 -0.102 0.000 0.651 54 V HN 0.467 nan 8.190 nan 0.000 0.450 55 D N -1.147 119.215 120.400 -0.064 0.000 2.249 55 D HA 0.001 4.641 4.640 0.000 0.000 0.205 55 D C 0.715 177.009 176.300 -0.009 0.000 0.962 55 D CA 0.653 54.661 54.000 0.014 0.000 0.860 55 D CB -0.137 40.738 40.800 0.125 0.000 0.955 55 D HN 0.437 nan 8.370 nan 0.000 0.505 56 c N 1.655 120.168 118.600 -0.144 0.000 2.225 56 c HA 0.346 4.916 4.570 0.000 0.000 0.323 56 c C 0.850 174.633 174.090 -0.512 0.000 1.164 56 c CA -1.038 55.146 56.329 -0.242 0.000 1.565 56 c CB -0.445 41.946 42.510 -0.199 0.000 2.124 56 c HN 0.357 nan 8.230 nan 0.000 0.461 57 K N 0.084 120.450 120.400 -0.058 0.000 3.575 57 K HA -0.273 4.047 4.320 0.000 0.000 0.272 57 K C 0.052 176.374 176.600 -0.464 0.000 1.019 57 K CA 1.883 58.020 56.287 -0.250 0.000 1.123 57 K CB -1.478 30.838 32.500 -0.306 0.000 1.364 57 K HN 0.681 nan 8.250 nan 0.000 0.482 58 Y N 0.556 120.835 120.300 -0.035 0.000 2.555 58 Y HA 0.321 4.871 4.550 0.000 0.000 0.259 58 Y C 1.604 177.453 175.900 -0.085 0.000 1.179 58 Y CA 0.190 58.258 58.100 -0.053 0.000 1.230 58 Y CB 1.460 39.901 38.460 -0.032 0.000 1.146 58 Y HN 0.360 nan 8.280 nan 0.000 0.526 59 G N 0.750 109.549 108.800 -0.002 0.000 2.155 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 59 G C -0.116 174.808 174.900 0.041 0.000 0.983 59 G CA 0.249 45.358 45.100 0.015 0.000 0.676 59 G HN 0.498 nan 8.290 nan 0.000 0.528 60 N N -0.550 118.104 118.700 -0.076 0.000 2.492 60 N HA 0.597 5.337 4.740 0.000 0.000 0.289 60 N C 0.416 175.790 175.510 -0.228 0.000 1.133 60 N CA -0.626 52.221 53.050 -0.339 0.000 0.961 60 N CB 0.869 39.005 38.487 -0.586 0.000 1.186 60 N HN 0.141 nan 8.380 nan 0.000 0.493 61 K N 1.132 121.366 120.400 -0.277 0.000 2.792 61 K HA 0.220 4.540 4.320 0.000 0.000 0.207 61 K C 0.744 177.344 176.600 0.001 0.000 1.103 61 K CA -0.383 55.838 56.287 -0.110 0.000 1.048 61 K CB 0.836 33.270 32.500 -0.110 0.000 0.777 61 K HN 0.835 nan 8.250 nan 0.000 0.468 62 G N 1.281 110.150 108.800 0.115 0.000 2.665 62 G HA2 -0.410 3.550 3.960 0.000 0.000 0.326 62 G HA3 -0.410 3.550 3.960 0.000 0.000 0.326 62 G C 1.068 176.160 174.900 0.320 0.000 1.231 62 G CA 0.626 45.900 45.100 0.290 0.000 0.992 62 G HN 0.413 nan 8.290 nan 0.000 0.549 63 c N 1.741 120.446 118.600 0.174 0.000 2.511 63 c HA 0.195 4.765 4.570 0.000 0.000 0.277 63 c C 1.805 175.968 174.090 0.121 0.000 1.451 63 c CA 0.835 57.254 56.329 0.150 0.000 1.735 63 c CB -1.437 41.120 42.510 0.080 0.000 1.704 63 c HN 0.529 nan 8.230 nan 0.000 0.571 64 N N 0.555 119.310 118.700 0.092 0.000 2.275 64 N HA 0.285 5.025 4.740 0.000 0.000 0.236 64 N C 0.511 176.004 175.510 -0.028 0.000 1.154 64 N CA 0.688 53.754 53.050 0.026 0.000 0.866 64 N CB 0.811 39.293 38.487 -0.008 0.000 1.093 64 N HN 0.581 nan 8.380 nan 0.000 0.515 65 G N -0.881 107.933 108.800 0.023 0.000 2.587 65 G HA2 0.267 4.227 3.960 0.000 0.000 0.686 65 G HA3 0.267 4.227 3.960 0.000 0.000 0.686 65 G C -0.442 173.962 174.900 -0.827 0.000 1.236 65 G CA -0.609 44.365 45.100 -0.210 0.000 0.820 65 G HN 0.461 nan 8.290 nan 0.000 0.645 66 G N -1.129 106.797 108.800 -1.457 0.000 2.489 66 G HA2 0.784 4.745 3.960 0.000 0.000 0.305 66 G HA3 0.784 4.745 3.960 0.000 0.000 0.305 66 G C -1.527 172.558 174.900 -1.358 0.000 1.311 66 G CA -0.486 43.448 45.100 -1.943 0.000 0.813 66 G HN 1.147 nan 8.290 nan 0.000 0.480 67 F N -0.201 119.344 119.950 -0.675 0.000 2.508 67 F HA 0.580 5.107 4.527 0.000 0.000 0.325 67 F C 1.324 177.023 175.800 -0.168 0.000 1.090 67 F CA -0.908 56.916 58.000 -0.293 0.000 0.945 67 F CB 2.360 41.197 39.000 -0.271 0.000 1.156 67 F HN 0.292 nan 8.300 nan 0.000 0.463 68 M N 0.356 119.948 119.600 -0.012 0.000 2.156 68 M HA -0.096 4.384 4.480 0.000 0.000 0.264 68 M C 2.259 178.139 176.300 -0.700 0.000 1.067 68 M CA 1.895 56.980 55.300 -0.358 0.000 1.131 68 M CB -0.790 31.611 32.600 -0.332 0.000 1.368 68 M HN 0.811 nan 8.290 nan 0.000 0.416 69 T N -2.036 112.308 114.554 -0.350 0.000 2.684 69 T HA -0.099 4.251 4.350 0.000 0.000 0.267 69 T C 1.321 175.713 174.700 -0.512 0.000 1.036 69 T CA 1.391 63.205 62.100 -0.477 0.000 1.148 69 T CB -1.564 67.162 68.868 -0.237 0.000 0.863 69 T HN 0.541 nan 8.240 nan 0.000 0.436 75 F N 1.386 121.253 119.950 -0.139 0.000 2.134 75 F HA -0.086 4.441 4.527 0.000 0.000 0.299 75 F C 2.509 178.266 175.800 -0.072 0.000 1.097 75 F CA 1.924 59.840 58.000 -0.141 0.000 1.264 75 F CB -0.712 38.121 39.000 -0.278 0.000 1.001 75 F HN 0.384 nan 8.300 nan 0.000 0.479 76 Q N -0.431 119.433 119.800 0.107 0.000 2.124 76 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 76 Q C 2.120 178.186 176.000 0.111 0.000 0.977 76 Q CA 1.616 57.554 55.803 0.225 0.000 0.850 76 Q CB -0.893 28.047 28.738 0.336 0.000 0.901 76 Q HN 0.548 nan 8.270 nan 0.000 0.429 77 Y N -0.064 120.060 120.300 -0.292 0.000 2.181 77 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 77 Y C 1.644 177.398 175.900 -0.244 0.000 1.146 77 Y CA 1.778 59.507 58.100 -0.619 0.000 1.164 77 Y CB -0.244 37.582 38.460 -1.057 0.000 0.982 77 Y HN 0.157 nan 8.280 nan 0.000 0.515 78 I N -0.028 120.349 120.570 -0.321 0.000 2.286 78 I HA -0.317 3.853 4.170 0.000 0.000 0.248 78 I C 2.298 178.261 176.117 -0.258 0.000 1.115 78 I CA 1.527 62.625 61.300 -0.336 0.000 1.392 78 I CB -0.410 37.571 38.000 -0.032 0.000 1.065 78 I HN 0.277 nan 8.210 nan 0.000 0.418 79 I N 0.639 121.144 120.570 -0.107 0.000 2.163 79 I HA -0.284 3.886 4.170 0.000 0.000 0.240 79 I C 2.141 178.206 176.117 -0.087 0.000 1.081 79 I CA 1.418 62.689 61.300 -0.048 0.000 1.353 79 I CB -0.514 37.517 38.000 0.051 0.000 1.054 79 I HN 0.201 nan 8.210 nan 0.000 0.407 80 D N 0.661 121.012 120.400 -0.082 0.000 2.123 80 D HA -0.213 4.427 4.640 0.000 0.000 0.196 80 D C 1.847 178.051 176.300 -0.161 0.000 0.992 80 D CA 1.406 55.374 54.000 -0.053 0.000 0.833 80 D CB -0.570 40.284 40.800 0.091 0.000 0.954 80 D HN 0.240 nan 8.370 nan 0.000 0.455 81 N N 0.420 118.880 118.700 -0.401 0.000 2.512 81 N HA -0.103 4.637 4.740 0.000 0.000 0.183 81 N C -0.183 175.126 175.510 -0.335 0.000 1.073 81 N CA 0.385 53.132 53.050 -0.505 0.000 0.911 81 N CB 0.074 37.888 38.487 -1.122 0.000 0.964 81 N HN -0.016 nan 8.380 nan 0.000 0.447 82 K N -1.839 118.421 120.400 -0.233 0.000 3.230 82 K HA -0.140 4.180 4.320 0.000 0.000 0.285 82 K C -0.125 176.430 176.600 -0.075 0.000 1.196 82 K CA 0.442 56.663 56.287 -0.110 0.000 0.838 82 K CB -1.778 30.695 32.500 -0.044 0.000 1.262 82 K HN 0.476 nan 8.250 nan 0.000 0.492 83 G N -0.027 108.677 108.800 -0.160 0.000 2.339 83 G HA2 0.419 4.380 3.960 0.000 0.000 0.302 83 G HA3 0.419 4.380 3.960 0.000 0.000 0.302 83 G C -1.895 172.966 174.900 -0.064 0.000 1.425 83 G CA -0.576 44.508 45.100 -0.027 0.000 0.899 83 G HN 0.149 nan 8.290 nan 0.000 0.619 84 I N 0.164 120.825 120.570 0.152 0.000 2.722 84 I HA 0.448 4.618 4.170 0.000 0.000 0.295 84 I C -1.158 175.152 176.117 0.322 0.000 1.161 84 I CA -0.981 60.456 61.300 0.229 0.000 1.032 84 I CB 2.065 40.133 38.000 0.114 0.000 1.244 84 I HN 0.517 nan 8.210 nan 0.000 0.421 85 D N 4.128 124.763 120.400 0.393 0.000 2.383 85 D HA 0.254 4.894 4.640 0.000 0.000 0.248 85 D C -0.060 176.348 176.300 0.179 0.000 1.170 85 D CA 0.042 54.224 54.000 0.303 0.000 0.977 85 D CB 1.440 42.478 40.800 0.396 0.000 1.120 85 D HN 0.565 nan 8.370 nan 0.000 0.481 86 S N -0.559 115.227 115.700 0.144 0.000 2.603 86 S HA 0.032 4.502 4.470 0.000 0.000 0.268 86 S C 0.851 175.495 174.600 0.074 0.000 1.317 86 S CA -0.533 57.718 58.200 0.085 0.000 1.012 86 S CB 1.448 64.685 63.200 0.061 0.000 0.926 86 S HN 0.416 nan 8.310 nan 0.000 0.539 87 D N 1.714 122.145 120.400 0.052 0.000 2.144 87 D HA -0.074 4.566 4.640 0.000 0.000 0.199 87 D C 2.034 178.371 176.300 0.061 0.000 0.984 87 D CA 1.667 55.701 54.000 0.057 0.000 0.834 87 D CB -0.503 40.331 40.800 0.057 0.000 0.955 87 D HN 0.701 nan 8.370 nan 0.000 0.465 88 A N -0.021 122.818 122.820 0.031 0.000 1.933 88 A HA -0.152 4.168 4.320 0.000 0.000 0.218 88 A C 2.326 179.872 177.584 -0.064 0.000 1.175 88 A CA 2.358 54.394 52.037 -0.002 0.000 0.628 88 A CB -0.844 18.151 19.000 -0.010 0.000 0.814 88 A HN 0.394 nan 8.150 nan 0.000 0.444 89 S N -3.341 112.293 115.700 -0.110 0.000 2.470 89 S HA 0.048 4.518 4.470 0.000 0.000 0.225 89 S C 0.472 174.966 174.600 -0.177 0.000 1.006 89 S CA 0.632 58.628 58.200 -0.340 0.000 0.934 89 S CB -0.188 62.696 63.200 -0.527 0.000 0.778 89 S HN 0.488 nan 8.310 nan 0.000 0.517 90 Y N 3.412 123.648 120.300 -0.107 0.000 2.535 90 Y HA 0.474 5.024 4.550 0.000 0.000 0.351 90 Y C -2.853 173.052 175.900 0.009 0.000 1.050 90 Y CA -3.492 54.593 58.100 -0.026 0.000 1.168 90 Y CB 0.918 39.400 38.460 0.037 0.000 1.116 90 Y HN 0.129 nan 8.280 nan 0.000 0.654 91 P HA -0.060 nan 4.420 nan 0.000 0.268 91 P C -0.697 176.735 177.300 0.220 0.000 1.208 91 P CA 0.183 63.393 63.100 0.184 0.000 0.777 91 P CB 1.081 32.849 31.700 0.113 0.000 0.875 92 Y N 2.914 123.262 120.300 0.080 0.000 2.359 92 Y HA 0.115 4.665 4.550 0.000 0.000 0.334 92 Y C 1.219 177.173 175.900 0.090 0.000 1.058 92 Y CA 0.279 58.421 58.100 0.071 0.000 1.244 92 Y CB 0.667 39.207 38.460 0.134 0.000 1.187 92 Y HN 0.206 nan 8.280 nan 0.000 0.510 93 K N 4.758 124.878 120.400 -0.467 0.000 2.374 93 K HA 0.317 4.637 4.320 0.000 0.000 0.202 93 K C 0.532 176.824 176.600 -0.513 0.000 1.040 93 K CA 0.457 56.535 56.287 -0.348 0.000 1.085 93 K CB 0.291 32.701 32.500 -0.150 0.000 0.873 93 K HN 0.796 nan 8.250 nan 0.000 0.539 94 A N 1.451 123.587 122.820 -1.141 0.000 2.745 94 A HA -0.236 4.084 4.320 0.000 0.000 0.296 94 A C 0.026 177.460 177.584 -0.250 0.000 1.500 94 A CA 1.381 53.022 52.037 -0.659 0.000 0.766 94 A CB -1.959 16.896 19.000 -0.242 0.000 1.030 94 A HN 0.382 nan 8.150 nan 0.000 0.489 95 M N -0.841 118.626 119.600 -0.221 0.000 2.682 95 M HA 0.347 4.827 4.480 0.000 0.000 0.272 95 M C -1.381 174.888 176.300 -0.051 0.000 1.232 95 M CA -0.794 54.452 55.300 -0.090 0.000 0.849 95 M CB 1.433 33.989 32.600 -0.072 0.000 1.695 95 M HN 0.218 nan 8.290 nan 0.000 0.481 96 D N 2.675 123.069 120.400 -0.010 0.000 2.348 96 D HA 0.291 4.931 4.640 0.000 0.000 0.253 96 D C -0.766 175.544 176.300 0.018 0.000 1.161 96 D CA 0.379 54.388 54.000 0.014 0.000 0.876 96 D CB 1.003 41.817 40.800 0.024 0.000 1.160 96 D HN 0.423 nan 8.370 nan 0.000 0.459 97 Q N 0.460 120.283 119.800 0.038 0.000 2.528 97 Q HA 0.546 4.886 4.340 0.000 0.000 0.289 97 Q C 0.021 176.065 176.000 0.073 0.000 1.091 97 Q CA -1.028 54.808 55.803 0.054 0.000 0.797 97 Q CB 1.338 30.123 28.738 0.079 0.000 1.466 97 Q HN 0.393 nan 8.270 nan 0.000 0.436 98 K N 0.201 120.643 120.400 0.069 0.000 2.355 98 K HA 0.177 4.497 4.320 0.000 0.000 0.270 98 K C -0.059 176.613 176.600 0.120 0.000 1.003 98 K CA -0.324 56.008 56.287 0.075 0.000 0.957 98 K CB 0.302 32.834 32.500 0.053 0.000 0.939 98 K HN 0.731 nan 8.250 nan 0.000 0.482 99 c N 2.527 121.207 118.600 0.133 0.000 2.633 99 c HA 0.187 4.757 4.570 0.000 0.000 0.415 99 c C 0.681 174.892 174.090 0.202 0.000 1.393 99 c CA 0.321 56.772 56.329 0.204 0.000 1.700 99 c CB -1.356 41.263 42.510 0.182 0.000 2.541 99 c HN 0.849 nan 8.230 nan 0.000 0.603 100 Q N 3.687 123.640 119.800 0.256 0.000 2.141 100 Q HA 0.136 4.476 4.340 0.000 0.000 0.248 100 Q C -0.646 175.399 176.000 0.075 0.000 0.834 100 Q CA -0.318 55.499 55.803 0.024 0.000 1.096 100 Q CB 0.415 28.989 28.738 -0.273 0.000 1.189 100 Q HN 0.890 nan 8.270 nan 0.000 0.471 101 Y N 1.825 122.286 120.300 0.268 0.000 2.712 101 Y HA 0.023 4.573 4.550 0.000 0.000 0.333 101 Y C -0.323 175.666 175.900 0.149 0.000 1.225 101 Y CA 0.527 58.812 58.100 0.307 0.000 1.499 101 Y CB 0.547 39.193 38.460 0.311 0.000 1.288 101 Y HN 0.010 nan 8.280 nan 0.000 0.575 102 D N 3.365 123.278 120.400 -0.811 0.000 2.855 102 D HA 0.100 4.740 4.640 0.000 0.000 0.241 102 D C 0.393 176.154 176.300 -0.899 0.000 1.277 102 D CA 0.112 53.702 54.000 -0.682 0.000 0.918 102 D CB 1.833 42.357 40.800 -0.460 0.000 1.462 102 D HN 0.662 nan 8.370 nan 0.000 0.559 103 S N 3.295 118.624 115.700 -0.619 0.000 2.469 103 S HA -0.228 4.242 4.470 0.000 0.000 0.238 103 S C 1.526 176.002 174.600 -0.207 0.000 0.998 103 S CA 0.944 58.979 58.200 -0.275 0.000 0.957 103 S CB -0.288 62.901 63.200 -0.019 0.000 0.764 103 S HN 0.645 nan 8.310 nan 0.000 0.514 104 K N 0.261 120.460 120.400 -0.336 0.000 2.439 104 K HA -0.047 4.273 4.320 0.000 0.000 0.197 104 K C 0.812 177.284 176.600 -0.213 0.000 1.041 104 K CA 0.968 57.065 56.287 -0.318 0.000 0.970 104 K CB -0.468 31.749 32.500 -0.472 0.000 0.773 104 K HN 0.624 nan 8.250 nan 0.000 0.479 105 Y N 1.240 121.478 120.300 -0.104 0.000 2.584 105 Y HA 0.206 4.756 4.550 0.000 0.000 0.254 105 Y C 0.371 176.271 175.900 0.000 0.000 1.177 105 Y CA -1.215 56.856 58.100 -0.049 0.000 1.216 105 Y CB 0.597 39.026 38.460 -0.052 0.000 1.172 105 Y HN -0.031 nan 8.280 nan 0.000 0.529 106 R N 1.660 122.236 120.500 0.126 0.000 2.538 106 R HA 0.142 4.483 4.340 0.000 0.000 0.282 106 R C 0.484 176.867 176.300 0.137 0.000 1.009 106 R CA 0.818 57.017 56.100 0.165 0.000 1.063 106 R CB 0.798 31.191 30.300 0.156 0.000 0.945 106 R HN 0.326 nan 8.270 nan 0.000 0.414 107 A N 3.384 126.286 122.820 0.136 0.000 2.358 107 A HA 0.439 4.759 4.320 0.000 0.000 0.223 107 A C -0.145 177.486 177.584 0.078 0.000 1.218 107 A CA 0.551 52.647 52.037 0.097 0.000 0.942 107 A CB 0.616 19.670 19.000 0.090 0.000 1.005 107 A HN 0.805 nan 8.150 nan 0.000 0.514 108 A N -1.096 121.775 122.820 0.085 0.000 2.601 108 A HA 0.706 5.026 4.320 0.000 0.000 0.291 108 A C -0.352 177.265 177.584 0.054 0.000 1.075 108 A CA 0.205 52.278 52.037 0.060 0.000 0.671 108 A CB 0.368 19.398 19.000 0.050 0.000 1.277 108 A HN 0.878 nan 8.150 nan 0.000 0.417 109 T N -2.635 111.937 114.554 0.031 0.000 2.864 109 T HA 0.738 5.088 4.350 0.000 0.000 0.289 109 T C -0.708 173.992 174.700 0.001 0.000 1.082 109 T CA -0.499 61.608 62.100 0.012 0.000 1.009 109 T CB 1.210 70.084 68.868 0.010 0.000 1.234 109 T HN 2.078 nan 8.240 nan 0.000 0.526 110 C N 1.199 120.493 119.300 -0.010 0.000 2.686 110 C HA 0.758 5.218 4.460 0.000 0.000 0.318 110 C C 1.356 176.339 174.990 -0.011 0.000 1.160 110 C CA 0.237 59.247 59.018 -0.013 0.000 1.396 110 C CB 0.993 28.737 27.740 0.007 0.000 1.924 110 C HN 1.168 nan 8.230 nan 0.000 0.471 111 S N 2.805 118.494 115.700 -0.019 0.000 2.506 111 S HA 0.310 4.780 4.470 0.000 0.000 0.219 111 S C 0.097 174.683 174.600 -0.024 0.000 1.031 111 S CA 0.066 58.254 58.200 -0.019 0.000 0.911 111 S CB -0.081 63.105 63.200 -0.023 0.000 0.812 111 S HN 1.002 nan 8.310 nan 0.000 0.497 112 K N -0.664 119.716 120.400 -0.033 0.000 2.809 112 K HA 0.435 4.755 4.320 0.000 0.000 0.293 112 K C -1.960 174.595 176.600 -0.076 0.000 1.061 112 K CA -1.139 55.109 56.287 -0.066 0.000 0.837 112 K CB 0.315 32.733 32.500 -0.136 0.000 1.524 112 K HN 0.260 nan 8.250 nan 0.000 0.370 113 Y N -1.908 118.274 120.300 -0.197 0.000 2.588 113 Y HA 0.753 5.303 4.550 0.000 0.000 0.343 113 Y C -1.449 174.264 175.900 -0.313 0.000 1.065 113 Y CA -0.903 56.997 58.100 -0.333 0.000 1.038 113 Y CB 2.334 40.660 38.460 -0.225 0.000 1.297 113 Y HN 0.597 nan 8.280 nan 0.000 0.467 114 T N 1.908 116.232 114.554 -0.384 0.000 2.861 114 T HA 0.381 4.731 4.350 0.000 0.000 0.287 114 T C -1.256 173.391 174.700 -0.087 0.000 1.003 114 T CA -0.884 60.992 62.100 -0.373 0.000 0.977 114 T CB 1.487 69.972 68.868 -0.639 0.000 0.996 114 T HN 0.655 nan 8.240 nan 0.000 0.448 115 E N 2.326 122.558 120.200 0.053 0.000 2.133 115 E HA 0.429 4.779 4.350 0.000 0.000 0.274 115 E C -0.712 175.971 176.600 0.138 0.000 0.930 115 E CA -0.840 55.662 56.400 0.170 0.000 0.770 115 E CB 1.280 31.116 29.700 0.226 0.000 1.104 115 E HN 0.253 nan 8.360 nan 0.000 0.403 116 L N 4.354 125.677 121.223 0.167 0.000 2.453 116 L HA 0.246 4.586 4.340 0.000 0.000 0.261 116 L C -1.844 175.090 176.870 0.107 0.000 1.179 116 L CA -1.621 53.301 54.840 0.137 0.000 0.813 116 L CB -0.436 41.707 42.059 0.140 0.000 1.110 116 L HN 0.419 nan 8.230 nan 0.000 0.466 117 P HA -0.079 nan 4.420 nan 0.000 0.268 117 P C -0.843 176.484 177.300 0.046 0.000 1.205 117 P CA -0.229 62.917 63.100 0.078 0.000 0.771 117 P CB 0.153 31.889 31.700 0.060 0.000 0.858 118 Y N 2.379 122.651 120.300 -0.046 0.000 2.805 118 Y HA 0.173 4.723 4.550 0.000 0.000 0.331 118 Y C 1.748 177.581 175.900 -0.113 0.000 1.241 118 Y CA 1.811 59.828 58.100 -0.138 0.000 1.546 118 Y CB -0.396 37.967 38.460 -0.162 0.000 1.248 118 Y HN 0.856 nan 8.280 nan 0.000 0.559 119 G N 4.666 112.936 108.800 -0.884 0.000 2.180 119 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 119 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 119 G C 0.117 174.881 174.900 -0.226 0.000 0.989 119 G CA 0.125 44.871 45.100 -0.588 0.000 0.692 119 G HN 0.531 nan 8.290 nan 0.000 0.526 120 R N 0.685 121.098 120.500 -0.146 0.000 2.296 120 R HA 0.343 4.683 4.340 0.000 0.000 0.327 120 R C 1.252 177.509 176.300 -0.071 0.000 1.137 120 R CA -0.412 55.645 56.100 -0.072 0.000 1.020 120 R CB 0.339 30.622 30.300 -0.029 0.000 1.110 120 R HN 0.605 nan 8.270 nan 0.000 0.499 121 E N 1.042 121.198 120.200 -0.074 0.000 2.268 121 E HA -0.178 4.172 4.350 0.000 0.000 0.195 121 E C 0.681 177.233 176.600 -0.081 0.000 0.995 121 E CA 1.283 57.639 56.400 -0.073 0.000 0.836 121 E CB 0.345 30.005 29.700 -0.067 0.000 0.763 121 E HN 0.541 nan 8.360 nan 0.000 0.491 122 D N 0.451 120.811 120.400 -0.067 0.000 2.149 122 D HA -0.119 4.521 4.640 0.000 0.000 0.201 122 D C 1.957 178.225 176.300 -0.054 0.000 0.972 122 D CA 0.647 54.604 54.000 -0.071 0.000 0.835 122 D CB -0.512 40.259 40.800 -0.048 0.000 0.966 122 D HN 0.064 nan 8.370 nan 0.000 0.476 123 V N 0.616 120.512 119.914 -0.030 0.000 2.453 123 V HA -0.150 3.970 4.120 0.000 0.000 0.247 123 V C 2.504 178.599 176.094 0.002 0.000 1.048 123 V CA 1.051 63.349 62.300 -0.003 0.000 1.049 123 V CB -0.561 31.270 31.823 0.015 0.000 0.672 123 V HN 0.145 nan 8.190 nan 0.000 0.457 124 L N 0.637 121.853 121.223 -0.012 0.000 2.046 124 L HA -0.143 4.197 4.340 0.000 0.000 0.208 124 L C 2.387 179.253 176.870 -0.007 0.000 1.077 124 L CA 2.121 56.964 54.840 0.005 0.000 0.747 124 L CB -0.837 41.219 42.059 -0.005 0.000 0.896 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 K N -0.386 119.960 120.400 -0.090 0.000 2.026 125 K HA -0.275 4.046 4.320 0.000 0.000 0.208 125 K C 2.151 178.732 176.600 -0.032 0.000 1.048 125 K CA 1.884 58.045 56.287 -0.209 0.000 0.929 125 K CB -0.225 32.028 32.500 -0.412 0.000 0.713 125 K HN 0.558 nan 8.250 nan 0.000 0.439 126 E N -0.140 120.048 120.200 -0.019 0.000 2.077 126 E HA -0.205 4.145 4.350 0.000 0.000 0.193 126 E C 1.743 178.368 176.600 0.042 0.000 0.989 126 E CA 1.151 57.567 56.400 0.026 0.000 0.800 126 E CB -0.137 29.570 29.700 0.013 0.000 0.746 126 E HN 0.437 nan 8.360 nan 0.000 0.452 127 A N 0.398 123.224 122.820 0.010 0.000 1.898 127 A HA -0.110 4.210 4.320 0.000 0.000 0.216 127 A C 2.394 179.956 177.584 -0.036 0.000 1.181 127 A CA 1.343 53.328 52.037 -0.087 0.000 0.620 127 A CB -0.575 18.357 19.000 -0.113 0.000 0.819 127 A HN 0.228 nan 8.150 nan 0.000 0.442 128 V N -0.194 119.789 119.914 0.116 0.000 2.407 128 V HA -0.226 3.894 4.120 0.000 0.000 0.248 128 V C 2.998 179.369 176.094 0.462 0.000 1.055 128 V CA 1.918 64.393 62.300 0.293 0.000 1.049 128 V CB -1.103 30.962 31.823 0.404 0.000 0.662 128 V HN 0.611 nan 8.190 nan 0.000 0.455 129 A N 0.266 123.302 122.820 0.360 0.000 1.897 129 A HA -0.126 4.194 4.320 0.000 0.000 0.215 129 A C 1.961 179.689 177.584 0.241 0.000 1.181 129 A CA 1.717 53.918 52.037 0.273 0.000 0.620 129 A CB -0.374 18.776 19.000 0.249 0.000 0.821 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 N N 0.015 118.816 118.700 0.169 0.000 2.282 130 N HA 0.073 4.813 4.740 0.000 0.000 0.185 130 N C -0.053 175.502 175.510 0.075 0.000 1.099 130 N CA 0.180 53.303 53.050 0.121 0.000 0.878 130 N CB 0.063 38.587 38.487 0.060 0.000 0.993 130 N HN 0.211 nan 8.380 nan 0.000 0.481 131 S N 1.103 116.923 115.700 0.200 0.000 2.563 131 S HA 0.203 4.673 4.470 0.000 0.000 0.294 131 S C 0.555 175.240 174.600 0.142 0.000 1.279 131 S CA -0.280 58.017 58.200 0.163 0.000 1.069 131 S CB 0.546 63.880 63.200 0.222 0.000 0.828 131 S HN 0.194 nan 8.310 nan 0.000 0.497 132 V N 0.376 120.338 119.914 0.079 0.000 3.181 132 V HA 1.038 5.158 4.120 0.000 0.000 0.308 132 V C 0.023 176.142 176.094 0.042 0.000 1.214 132 V CA -0.963 61.387 62.300 0.084 0.000 1.053 132 V CB 1.773 33.635 31.823 0.065 0.000 1.069 132 V HN 0.836 nan 8.190 nan 0.000 0.441 133 G N 0.090 108.943 108.800 0.088 0.000 2.452 133 G HA2 0.780 4.741 3.960 0.000 0.000 0.324 133 G HA3 0.780 4.741 3.960 0.000 0.000 0.324 133 G C -0.734 174.196 174.900 0.050 0.000 1.214 133 G CA -0.264 44.873 45.100 0.062 0.000 0.947 133 G HN 1.892 nan 8.290 nan 0.000 0.478 134 V N -0.877 119.036 119.914 -0.002 0.000 3.078 134 V HA 0.697 4.817 4.120 0.000 0.000 0.311 134 V C -1.094 174.972 176.094 -0.046 0.000 1.138 134 V CA -1.293 61.002 62.300 -0.009 0.000 1.007 134 V CB 2.261 34.069 31.823 -0.026 0.000 1.045 134 V HN 0.566 nan 8.190 nan 0.000 0.432 135 D N 2.381 122.769 120.400 -0.020 0.000 2.393 135 D HA 0.583 5.223 4.640 0.000 0.000 0.232 135 D C 0.519 176.709 176.300 -0.184 0.000 1.192 135 D CA 0.359 54.339 54.000 -0.034 0.000 0.882 135 D CB 1.172 42.032 40.800 0.100 0.000 1.038 135 D HN 1.012 nan 8.370 nan 0.000 0.499 136 A N 4.525 127.074 122.820 -0.452 0.000 2.630 136 A HA 0.170 4.490 4.320 0.000 0.000 0.290 136 A C 1.594 178.780 177.584 -0.663 0.000 1.267 136 A CA -0.391 51.031 52.037 -1.025 0.000 0.950 136 A CB 0.048 18.010 19.000 -1.730 0.000 1.144 136 A HN 0.535 nan 8.150 nan 0.000 0.527 137 R N 0.058 120.316 120.500 -0.403 0.000 2.240 137 R HA 0.045 4.385 4.340 0.000 0.000 0.203 137 R C -0.239 175.937 176.300 -0.207 0.000 1.011 137 R CA 0.330 56.261 56.100 -0.281 0.000 1.007 137 R CB -0.052 30.052 30.300 -0.327 0.000 0.911 137 R HN 0.573 nan 8.270 nan 0.000 0.468 138 H N 0.723 119.862 119.070 0.116 0.000 2.610 138 H HA 0.081 4.637 4.556 0.000 0.000 0.336 138 H C -1.691 173.862 175.328 0.376 0.000 1.087 138 H CA -2.249 53.938 56.048 0.232 0.000 1.405 138 H CB 1.023 30.909 29.762 0.206 0.000 1.460 138 H HN -0.195 nan 8.280 nan 0.000 0.538 139 P HA -0.242 nan 4.420 nan 0.000 0.218 139 P C 1.662 179.288 177.300 0.543 0.000 1.152 139 P CA 2.311 65.746 63.100 0.557 0.000 0.857 139 P CB 0.209 32.105 31.700 0.326 0.000 0.787 140 S N -1.902 114.076 115.700 0.462 0.000 2.399 140 S HA -0.212 4.258 4.470 0.000 0.000 0.231 140 S C 1.871 176.772 174.600 0.501 0.000 1.022 140 S CA 0.854 59.332 58.200 0.462 0.000 0.983 140 S CB -1.748 61.723 63.200 0.452 0.000 0.803 140 S HN 0.074 nan 8.310 nan 0.000 0.480 141 F N 2.131 122.229 119.950 0.246 0.000 2.102 141 F HA 0.145 4.672 4.527 0.000 0.000 0.298 141 F C 0.811 176.672 175.800 0.102 0.000 1.105 141 F CA 0.370 58.292 58.000 -0.130 0.000 1.239 141 F CB -0.399 38.375 39.000 -0.377 0.000 0.991 141 F HN 0.093 nan 8.300 nan 0.000 0.474 148 Y N 2.190 122.444 120.300 -0.076 0.000 2.717 148 Y HA 0.015 4.565 4.550 0.000 0.000 0.330 148 Y C 1.267 177.008 175.900 -0.264 0.000 1.217 148 Y CA 0.883 58.868 58.100 -0.191 0.000 1.506 148 Y CB 0.470 38.670 38.460 -0.434 0.000 1.268 148 Y HN 0.033 nan 8.280 nan 0.000 0.561 149 R N 2.442 122.408 120.500 -0.891 0.000 2.350 149 R HA 0.186 4.526 4.340 0.000 0.000 0.199 149 R C -0.355 175.444 176.300 -0.834 0.000 0.876 149 R CA 0.993 56.689 56.100 -0.674 0.000 1.062 149 R CB 0.150 30.254 30.300 -0.326 0.000 1.263 149 R HN 0.759 nan 8.270 nan 0.000 0.641 150 S N -1.990 113.114 115.700 -0.993 0.000 2.655 150 S HA 0.627 5.097 4.470 0.000 0.000 0.266 150 S C 0.154 174.595 174.600 -0.264 0.000 1.149 150 S CA -0.073 57.808 58.200 -0.531 0.000 0.818 150 S CB 1.733 64.792 63.200 -0.236 0.000 1.130 150 S HN 0.496 nan 8.310 nan 0.000 0.476 151 G N -0.450 108.351 108.800 0.002 0.000 2.584 151 G HA2 -0.004 3.956 3.960 0.000 0.000 0.229 151 G HA3 -0.004 3.956 3.960 0.000 0.000 0.229 151 G C -0.851 174.211 174.900 0.270 0.000 1.320 151 G CA -0.338 44.827 45.100 0.109 0.000 0.891 151 G HN 1.764 nan 8.290 nan 0.000 0.573 152 V N 0.805 120.859 119.914 0.234 0.000 2.347 152 V HA 0.468 4.588 4.120 0.000 0.000 0.280 152 V C 0.042 176.326 176.094 0.316 0.000 1.021 152 V CA -0.474 61.977 62.300 0.252 0.000 0.847 152 V CB 1.256 33.173 31.823 0.157 0.000 0.990 152 V HN 0.823 nan 8.190 nan 0.000 0.444 153 Y N 6.223 126.641 120.300 0.197 0.000 2.496 153 Y HA 0.351 4.901 4.550 0.000 0.000 0.334 153 Y C -0.775 175.237 175.900 0.185 0.000 1.080 153 Y CA -0.150 58.051 58.100 0.168 0.000 1.355 153 Y CB 0.210 38.639 38.460 -0.052 0.000 1.193 153 Y HN 0.635 nan 8.280 nan 0.000 0.523 154 Y N 5.684 125.725 120.300 -0.432 0.000 2.361 154 Y HA 0.341 4.892 4.550 0.000 0.000 0.328 154 Y C -0.543 175.044 175.900 -0.521 0.000 1.044 154 Y CA -0.773 57.099 58.100 -0.380 0.000 1.085 154 Y CB 1.581 39.951 38.460 -0.150 0.000 1.194 154 Y HN 0.640 nan 8.280 nan 0.000 0.438 155 Q N 2.626 122.484 119.800 0.097 0.000 2.118 155 Q HA 0.314 4.654 4.340 0.000 0.000 0.219 155 Q C -0.928 175.170 176.000 0.163 0.000 0.794 155 Q CA -0.025 55.849 55.803 0.118 0.000 1.035 155 Q CB 0.560 29.384 28.738 0.144 0.000 1.177 155 Q HN 0.473 nan 8.270 nan 0.000 0.478 156 N N 1.339 120.125 118.700 0.142 0.000 2.645 156 N HA 0.128 4.869 4.740 0.000 0.000 0.233 156 N C -0.394 175.191 175.510 0.124 0.000 1.058 156 N CA -0.033 53.105 53.050 0.147 0.000 0.942 156 N CB 1.291 39.842 38.487 0.107 0.000 1.210 156 N HN 0.072 nan 8.380 nan 0.000 0.512 157 V N 0.782 120.794 119.914 0.164 0.000 2.881 157 V HA 0.360 4.480 4.120 0.000 0.000 0.303 157 V C 0.971 177.100 176.094 0.060 0.000 1.070 157 V CA -0.373 61.996 62.300 0.115 0.000 1.074 157 V CB 1.482 33.412 31.823 0.179 0.000 1.012 157 V HN 0.677 nan 8.190 nan 0.000 0.482 158 N N 0.935 119.646 118.700 0.017 0.000 2.011 158 N HA 0.088 4.828 4.740 0.000 0.000 0.228 158 N C -0.233 175.302 175.510 0.043 0.000 1.378 158 N CA -0.013 53.038 53.050 0.001 0.000 0.852 158 N CB 0.117 38.592 38.487 -0.020 0.000 1.111 158 N HN 0.893 nan 8.380 nan 0.000 0.497 159 H N 0.473 119.473 119.070 -0.117 0.000 2.658 159 H HA 0.668 5.224 4.556 0.000 0.000 0.337 159 H C -0.455 174.802 175.328 -0.119 0.000 1.009 159 H CA -0.354 55.610 56.048 -0.140 0.000 1.231 159 H CB 1.519 31.110 29.762 -0.285 0.000 1.508 159 H HN 0.210 nan 8.280 nan 0.000 0.517 160 G N 4.053 112.618 108.800 -0.392 0.000 2.339 160 G HA2 0.513 4.473 3.960 0.000 0.000 0.287 160 G HA3 0.513 4.473 3.960 0.000 0.000 0.287 160 G C -0.546 174.042 174.900 -0.520 0.000 1.163 160 G CA 0.169 45.077 45.100 -0.321 0.000 0.872 160 G HN 0.669 nan 8.290 nan 0.000 0.464 169 V N 5.512 125.474 119.914 0.080 0.000 2.389 169 V HA 0.260 4.381 4.120 0.000 0.000 0.264 169 V C 0.957 177.150 176.094 0.166 0.000 1.049 169 V CA 0.323 62.699 62.300 0.127 0.000 0.932 169 V CB 1.237 33.139 31.823 0.132 0.000 1.011 169 V HN 0.664 nan 8.190 nan 0.000 0.475 170 V N 2.162 122.206 119.914 0.216 0.000 3.483 170 V HA 0.820 4.940 4.120 0.000 0.000 0.301 170 V C 0.653 176.956 176.094 0.349 0.000 1.389 170 V CA 0.642 63.116 62.300 0.290 0.000 1.101 170 V CB -0.212 31.789 31.823 0.296 0.000 0.971 170 V HN 0.954 nan 8.190 nan 0.000 0.434 171 G N -0.068 108.881 108.800 0.248 0.000 2.321 171 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 171 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 171 G C -1.612 173.376 174.900 0.147 0.000 1.287 171 G CA -0.064 45.092 45.100 0.094 0.000 0.846 171 G HN 1.127 nan 8.290 nan 0.000 0.508 172 Y N -3.085 117.240 120.300 0.042 0.000 2.677 172 Y HA 0.779 5.330 4.550 0.000 0.000 0.334 172 Y C 0.532 176.437 175.900 0.007 0.000 1.196 172 Y CA -0.442 57.678 58.100 0.033 0.000 1.059 172 Y CB 1.218 39.701 38.460 0.037 0.000 1.315 172 Y HN 1.877 nan 8.280 nan 0.000 0.455 173 G N 0.570 109.537 108.800 0.278 0.000 3.976 173 G HA2 0.112 4.072 3.960 0.000 0.000 0.178 173 G HA3 0.112 4.072 3.960 0.000 0.000 0.178 173 G C -0.799 174.177 174.900 0.126 0.000 0.859 173 G CA -0.101 45.096 45.100 0.162 0.000 0.895 173 G HN 0.643 nan 8.290 nan 0.000 0.390 174 K N 0.848 121.232 120.400 -0.027 0.000 2.619 174 K HA 0.428 4.748 4.320 0.000 0.000 0.251 174 K C -1.649 174.748 176.600 -0.340 0.000 0.987 174 K CA -0.674 55.380 56.287 -0.389 0.000 0.844 174 K CB 1.598 33.940 32.500 -0.263 0.000 1.237 174 K HN 0.127 nan 8.250 nan 0.000 0.447 175 N N 0.359 118.813 118.700 -0.410 0.000 2.491 175 N HA 0.302 5.042 4.740 0.000 0.000 0.279 175 N C -0.521 174.716 175.510 -0.457 0.000 1.236 175 N CA -0.407 52.355 53.050 -0.481 0.000 0.982 175 N CB 1.444 39.501 38.487 -0.718 0.000 1.194 175 N HN 0.502 nan 8.380 nan 0.000 0.582 176 S N -0.926 114.465 115.700 -0.515 0.000 2.668 176 S HA 0.384 4.854 4.470 0.000 0.000 0.244 176 S C -0.814 173.650 174.600 -0.226 0.000 1.140 176 S CA -0.837 57.082 58.200 -0.468 0.000 1.134 176 S CB -0.388 62.434 63.200 -0.631 0.000 0.954 176 S HN 0.387 nan 8.310 nan 0.000 0.490 189 H N -0.594 118.577 119.070 0.167 0.000 2.524 189 H HA -0.038 4.518 4.556 0.000 0.000 0.282 189 H C 1.796 177.222 175.328 0.164 0.000 1.016 189 H CA 1.129 57.267 56.048 0.150 0.000 1.270 189 H CB 0.285 30.111 29.762 0.106 0.000 1.394 189 H HN 0.430 nan 8.280 nan 0.000 0.568 190 N N 0.717 119.623 118.700 0.343 0.000 2.396 190 N HA -0.119 4.621 4.740 0.000 0.000 0.180 190 N C 0.385 176.059 175.510 0.273 0.000 1.028 190 N CA -0.095 53.139 53.050 0.307 0.000 0.893 190 N CB -0.206 38.419 38.487 0.230 0.000 0.967 190 N HN 0.250 nan 8.380 nan 0.000 0.440 191 F N 0.943 121.016 119.950 0.205 0.000 2.443 191 F HA 0.390 4.917 4.527 0.000 0.000 0.353 191 F C 1.439 177.339 175.800 0.168 0.000 1.101 191 F CA 0.500 58.629 58.000 0.213 0.000 1.226 191 F CB 0.351 39.516 39.000 0.275 0.000 1.140 191 F HN 0.260 nan 8.300 nan 0.000 0.557 192 G N 4.875 113.079 108.800 -0.993 0.000 2.652 192 G HA2 -0.367 3.593 3.960 0.000 0.000 0.318 192 G HA3 -0.367 3.593 3.960 0.000 0.000 0.318 192 G C -0.137 174.662 174.900 -0.168 0.000 1.295 192 G CA 0.567 45.289 45.100 -0.630 0.000 0.999 192 G HN 0.837 nan 8.290 nan 0.000 0.548 193 E N 1.663 121.886 120.200 0.038 0.000 1.998 193 E HA 0.371 4.721 4.350 0.000 0.000 0.257 193 E C 0.060 176.778 176.600 0.196 0.000 1.038 193 E CA -0.059 56.395 56.400 0.090 0.000 0.869 193 E CB 0.157 29.926 29.700 0.115 0.000 1.135 193 E HN 0.406 nan 8.360 nan 0.000 0.430 194 E N 1.409 121.712 120.200 0.171 0.000 2.476 194 E HA -0.269 4.081 4.350 0.000 0.000 0.251 194 E C 0.646 177.456 176.600 0.350 0.000 1.130 194 E CA 1.033 57.580 56.400 0.246 0.000 0.736 194 E CB -1.480 28.342 29.700 0.203 0.000 1.298 194 E HN 1.024 nan 8.360 nan 0.000 0.400 195 G N -1.663 107.318 108.800 0.302 0.000 2.194 195 G HA2 -0.333 3.627 3.960 0.000 0.000 0.236 195 G HA3 -0.333 3.627 3.960 0.000 0.000 0.236 195 G C -0.086 174.861 174.900 0.079 0.000 0.987 195 G CA 0.307 45.544 45.100 0.228 0.000 0.635 195 G HN 0.224 nan 8.290 nan 0.000 0.520 196 Y N -0.371 120.045 120.300 0.194 0.000 2.528 196 Y HA 0.812 5.363 4.550 0.000 0.000 0.335 196 Y C 0.418 176.372 175.900 0.091 0.000 1.093 196 Y CA -1.012 57.171 58.100 0.137 0.000 1.134 196 Y CB 1.776 40.288 38.460 0.088 0.000 1.253 196 Y HN 0.254 nan 8.280 nan 0.000 0.478 197 I N 1.740 122.386 120.570 0.127 0.000 2.607 197 I HA 0.464 4.634 4.170 0.000 0.000 0.290 197 I C -1.318 174.701 176.117 -0.164 0.000 1.129 197 I CA -0.840 60.278 61.300 -0.303 0.000 1.042 197 I CB 1.271 38.838 38.000 -0.722 0.000 1.242 197 I HN 0.616 nan 8.210 nan 0.000 0.421 198 R N 7.858 128.291 120.500 -0.111 0.000 2.221 198 R HA 0.561 4.901 4.340 0.000 0.000 0.327 198 R C -0.940 175.375 176.300 0.025 0.000 1.033 198 R CA -0.320 55.806 56.100 0.042 0.000 0.887 198 R CB 1.226 31.610 30.300 0.140 0.000 1.057 198 R HN 0.567 nan 8.270 nan 0.000 0.455 199 M N 1.859 121.503 119.600 0.073 0.000 2.436 199 M HA 0.358 4.839 4.480 0.000 0.000 0.331 199 M C 0.117 176.513 176.300 0.160 0.000 1.135 199 M CA -0.871 54.520 55.300 0.152 0.000 0.987 199 M CB 2.159 34.850 32.600 0.152 0.000 1.687 199 M HN 0.643 nan 8.290 nan 0.000 0.445 200 A N 2.996 125.931 122.820 0.192 0.000 2.580 200 A HA 0.086 4.406 4.320 0.000 0.000 0.244 200 A C -0.022 177.637 177.584 0.126 0.000 1.045 200 A CA 0.594 52.736 52.037 0.175 0.000 0.761 200 A CB -0.061 19.106 19.000 0.277 0.000 0.962 200 A HN 0.896 nan 8.150 nan 0.000 0.512 201 R N 2.712 123.268 120.500 0.093 0.000 2.589 201 R HA 0.370 4.710 4.340 0.000 0.000 0.293 201 R C -0.441 175.879 176.300 0.033 0.000 0.963 201 R CA -0.570 55.563 56.100 0.055 0.000 0.905 201 R CB 0.497 30.825 30.300 0.046 0.000 1.144 201 R HN 0.843 nan 8.270 nan 0.000 0.459 202 N N 2.337 121.043 118.700 0.010 0.000 2.708 202 N HA -0.248 4.492 4.740 0.000 0.000 0.255 202 N C -0.680 174.842 175.510 0.020 0.000 1.046 202 N CA 1.303 54.353 53.050 -0.000 0.000 0.715 202 N CB -0.963 37.514 38.487 -0.015 0.000 0.895 202 N HN 0.868 nan 8.380 nan 0.000 0.545 203 A N -2.471 120.274 122.820 -0.124 0.000 4.702 203 A HA -0.097 4.224 4.320 0.000 0.000 0.142 203 A C 1.606 178.963 177.584 -0.379 0.000 1.266 203 A CA 0.696 52.626 52.037 -0.177 0.000 1.504 203 A CB -1.519 17.382 19.000 -0.164 0.000 0.638 203 A HN 0.350 nan 8.150 nan 0.000 0.628 204 S N -0.925 114.487 115.700 -0.479 0.000 2.348 204 S HA 0.116 4.586 4.470 0.000 0.000 0.221 204 S C 0.473 174.541 174.600 -0.886 0.000 1.033 204 S CA 1.788 59.408 58.200 -0.967 0.000 1.010 204 S CB -0.244 62.584 63.200 -0.620 0.000 0.891 204 S HN 0.747 nan 8.310 nan 0.000 0.442 205 F N 1.647 121.606 119.950 0.015 0.000 2.622 205 F HA 0.417 4.944 4.527 0.000 0.000 0.338 205 F C -2.954 172.901 175.800 0.092 0.000 1.334 205 F CA -2.063 55.995 58.000 0.097 0.000 1.179 205 F CB 1.203 40.284 39.000 0.136 0.000 1.471 205 F HN -0.029 nan 8.300 nan 0.000 0.576 206 P HA 0.491 nan 4.420 nan 0.000 0.288 206 P C -0.488 176.965 177.300 0.255 0.000 1.267 206 P CA -0.336 62.880 63.100 0.194 0.000 0.815 206 P CB 1.966 33.746 31.700 0.132 0.000 0.989 216 P HA 0.510 nan 4.420 nan 0.000 0.283 216 P C -1.315 175.863 177.300 -0.205 0.000 1.278 216 P CA -0.231 62.496 63.100 -0.623 0.000 0.834 216 P CB 2.725 33.831 31.700 -0.991 0.000 1.150 217 E N -0.085 120.019 120.200 -0.159 0.000 2.367 217 E HA 0.537 4.887 4.350 0.000 0.000 0.273 217 E C -0.462 176.105 176.600 -0.055 0.000 0.903 217 E CA -0.781 55.585 56.400 -0.057 0.000 0.764 217 E CB 2.132 31.820 29.700 -0.021 0.000 1.252 217 E HN 0.352 nan 8.360 nan 0.000 0.446 218 I N 0.000 120.552 120.570 -0.030 0.000 2.984 218 I HA 0.000 4.170 4.170 0.000 0.000 0.288 218 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 218 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494