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 2g7y_1_A 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 0.000 176.917 176.870 0.078 0.000 1.165 1 L CA 0.000 54.878 54.840 0.063 0.000 0.813 1 L CB 0.000 42.102 42.059 0.072 0.000 0.961 2 P HA 0.132 nan 4.420 nan 0.000 0.268 2 P C -0.359 177.027 177.300 0.144 0.000 1.205 2 P CA -0.191 62.942 63.100 0.055 0.000 0.771 2 P CB 1.125 32.806 31.700 -0.032 0.000 0.858 3 D N -0.045 120.409 120.400 0.090 0.000 2.178 3 D HA -0.070 4.572 4.640 0.003 0.000 0.201 3 D C 0.847 177.265 176.300 0.197 0.000 0.980 3 D CA 1.314 55.394 54.000 0.132 0.000 0.842 3 D CB 0.079 40.912 40.800 0.055 0.000 0.948 3 D HN 0.556 nan 8.370 nan 0.000 0.472 4 S N -1.241 114.457 115.700 -0.004 0.000 2.564 4 S HA 0.685 5.157 4.470 0.003 0.000 0.274 4 S C -0.842 173.439 174.600 -0.532 0.000 1.124 4 S CA -0.872 57.185 58.200 -0.239 0.000 0.869 4 S CB 2.758 65.877 63.200 -0.136 0.000 1.105 4 S HN -0.172 nan 8.310 nan 0.000 0.472 5 V N 1.311 120.726 119.914 -0.832 0.000 2.971 5 V HA 0.710 4.832 4.120 0.003 0.000 0.309 5 V C -1.671 174.102 176.094 -0.534 0.000 1.130 5 V CA -0.516 61.335 62.300 -0.748 0.000 0.964 5 V CB 2.181 33.447 31.823 -0.930 0.000 1.029 5 V HN 1.065 nan 8.190 nan 0.000 0.427 6 D N 1.800 121.909 120.400 -0.484 0.000 2.319 6 D HA 0.228 4.870 4.640 0.003 0.000 0.237 6 D C -0.059 176.073 176.300 -0.280 0.000 1.353 6 D CA -0.404 53.424 54.000 -0.287 0.000 0.992 6 D CB 1.012 41.687 40.800 -0.209 0.000 1.368 6 D HN 0.495 nan 8.370 nan 0.000 0.564 7 W N 2.456 123.716 121.300 -0.066 0.000 2.468 7 W HA 0.021 4.681 4.660 0.001 0.000 0.262 7 W C 2.205 178.711 176.519 -0.022 0.000 1.241 7 W CA 0.117 57.441 57.345 -0.035 0.000 1.232 7 W CB 0.176 29.632 29.460 -0.007 0.000 1.124 7 W HN 0.287 nan 8.180 nan 0.000 0.597 8 R N 0.435 121.011 120.500 0.126 0.000 2.120 8 R HA -0.146 4.196 4.340 0.003 0.000 0.234 8 R C 1.674 177.993 176.300 0.032 0.000 1.123 8 R CA 1.525 57.668 56.100 0.073 0.000 0.975 8 R CB -0.424 29.863 30.300 -0.022 0.000 0.866 8 R HN 0.349 nan 8.270 nan 0.000 0.446 9 E N 0.549 120.733 120.200 -0.026 0.000 2.338 9 E HA -0.151 4.200 4.350 0.003 0.000 0.197 9 E C 0.976 177.565 176.600 -0.018 0.000 1.007 9 E CA 0.865 57.237 56.400 -0.047 0.000 0.849 9 E CB 0.109 29.747 29.700 -0.104 0.000 0.774 9 E HN 0.303 nan 8.360 nan 0.000 0.506 10 K N -0.210 120.206 120.400 0.027 0.000 2.397 10 K HA 0.140 4.462 4.320 0.003 0.000 0.202 10 K C 0.708 177.384 176.600 0.126 0.000 1.022 10 K CA 0.315 56.650 56.287 0.079 0.000 1.141 10 K CB 0.946 33.531 32.500 0.141 0.000 0.857 10 K HN 0.141 nan 8.250 nan 0.000 0.514 11 G N 0.879 109.742 108.800 0.105 0.000 2.249 11 G HA2 -0.297 3.665 3.960 0.003 0.000 0.273 11 G HA3 -0.297 3.665 3.960 0.003 0.000 0.273 11 G C 0.582 175.553 174.900 0.119 0.000 1.036 11 G CA 0.334 45.493 45.100 0.097 0.000 0.824 11 G HN 0.460 nan 8.290 nan 0.000 0.504 12 C N -0.359 119.042 119.300 0.169 0.000 2.906 12 C HA 0.500 4.962 4.460 0.003 0.000 0.274 12 C C 1.091 176.145 174.990 0.108 0.000 1.257 12 C CA -0.021 59.079 59.018 0.136 0.000 1.695 12 C CB -0.518 27.325 27.740 0.170 0.000 1.958 12 C HN 0.419 nan 8.230 nan 0.000 0.619 13 V N 1.786 121.781 119.914 0.135 0.000 2.487 13 V HA 0.413 4.535 4.120 0.003 0.000 0.298 13 V C 0.572 176.741 176.094 0.126 0.000 1.028 13 V CA -0.281 62.102 62.300 0.138 0.000 0.860 13 V CB 1.702 33.647 31.823 0.203 0.000 0.991 13 V HN 0.452 nan 8.190 nan 0.000 0.427 14 T N 1.049 115.664 114.554 0.101 0.000 2.754 14 T HA 0.360 4.712 4.350 0.003 0.000 0.286 14 T C 0.190 174.956 174.700 0.109 0.000 0.997 14 T CA -0.457 61.698 62.100 0.092 0.000 0.982 14 T CB 1.052 69.962 68.868 0.070 0.000 1.027 14 T HN 0.719 nan 8.240 nan 0.000 0.529 15 E N -0.255 120.010 120.200 0.107 0.000 2.422 15 E HA 0.205 4.557 4.350 0.003 0.000 0.260 15 E C -0.386 176.234 176.600 0.033 0.000 1.108 15 E CA -0.532 55.951 56.400 0.138 0.000 0.943 15 E CB 0.639 30.442 29.700 0.172 0.000 0.961 15 E HN 0.459 nan 8.360 nan 0.000 0.443 16 V N 4.278 124.168 119.914 -0.039 0.000 2.655 16 V HA 0.011 4.132 4.120 0.003 0.000 0.300 16 V C 0.460 176.347 176.094 -0.345 0.000 1.044 16 V CA 0.359 62.480 62.300 -0.298 0.000 1.095 16 V CB 0.904 32.438 31.823 -0.482 0.000 0.952 16 V HN 0.558 nan 8.190 nan 0.000 0.485 17 K N 3.205 123.368 120.400 -0.395 0.000 2.185 17 K HA 0.440 4.762 4.320 0.003 0.000 0.240 17 K C -0.983 175.354 176.600 -0.438 0.000 0.983 17 K CA -0.705 55.319 56.287 -0.438 0.000 0.873 17 K CB 1.865 33.934 32.500 -0.717 0.000 1.118 17 K HN 0.641 nan 8.250 nan 0.000 0.441 18 Y N 1.940 121.984 120.300 -0.426 0.000 2.345 18 Y HA 0.063 4.615 4.550 0.003 0.000 0.331 18 Y C 1.314 177.100 175.900 -0.190 0.000 0.959 18 Y CA -0.223 57.737 58.100 -0.232 0.000 1.204 18 Y CB 1.182 39.608 38.460 -0.057 0.000 1.135 18 Y HN 0.598 nan 8.280 nan 0.000 0.477 19 Q N 4.530 124.006 119.800 -0.540 0.000 2.378 19 Q HA 0.276 4.618 4.340 0.003 0.000 0.205 19 Q C 1.124 177.113 176.000 -0.019 0.000 0.954 19 Q CA 0.640 56.361 55.803 -0.137 0.000 0.901 19 Q CB 0.239 28.998 28.738 0.035 0.000 0.981 19 Q HN 0.937 nan 8.270 nan 0.000 0.483 20 G N 1.871 110.274 108.800 -0.662 0.000 2.569 20 G HA2 -0.391 3.571 3.960 0.003 0.000 0.259 20 G HA3 -0.391 3.571 3.960 0.003 0.000 0.259 20 G C 0.255 175.057 174.900 -0.164 0.000 1.263 20 G CA 0.517 45.405 45.100 -0.352 0.000 0.928 20 G HN 0.821 nan 8.290 nan 0.000 0.572 21 S N -1.193 114.480 115.700 -0.044 0.000 2.815 21 S HA 0.433 4.905 4.470 0.003 0.000 0.254 21 S C 0.354 174.956 174.600 0.004 0.000 1.197 21 S CA 0.593 58.770 58.200 -0.038 0.000 1.216 21 S CB -0.346 62.838 63.200 -0.027 0.000 0.871 21 S HN 1.817 nan 8.310 nan 0.000 0.473 22 c N 1.500 120.131 118.600 0.052 0.000 2.364 22 c HA 0.786 5.357 4.570 0.003 0.000 0.324 22 c C 1.052 175.234 174.090 0.153 0.000 1.234 22 c CA -0.416 55.972 56.329 0.099 0.000 1.417 22 c CB 0.113 42.692 42.510 0.114 0.000 2.101 22 c HN 0.663 nan 8.230 nan 0.000 0.466 23 G N 4.331 113.219 108.800 0.146 0.000 3.090 23 G HA2 0.416 4.378 3.960 0.003 0.000 0.259 23 G HA3 0.416 4.378 3.960 0.003 0.000 0.259 23 G C 0.795 175.845 174.900 0.249 0.000 0.797 23 G CA 0.500 45.718 45.100 0.197 0.000 2.032 23 G HN 1.387 nan 8.290 nan 0.000 0.614 24 A N 0.128 123.036 122.820 0.147 0.000 2.415 24 A HA 0.197 4.519 4.320 0.003 0.000 0.248 24 A C 2.219 179.609 177.584 -0.324 0.000 1.299 24 A CA 0.581 52.489 52.037 -0.215 0.000 0.899 24 A CB -0.741 18.135 19.000 -0.206 0.000 0.997 24 A HN 0.915 nan 8.150 nan 0.000 0.506 25 C N -1.166 118.146 119.300 0.021 0.000 2.411 25 C HA -0.165 4.297 4.460 0.003 0.000 0.279 25 C C 2.484 177.372 174.990 -0.171 0.000 1.288 25 C CA 0.664 59.670 59.018 -0.021 0.000 1.764 25 C CB -1.985 25.686 27.740 -0.115 0.000 1.974 25 C HN 0.863 nan 8.230 nan 0.000 0.498 26 W N 2.569 123.769 121.300 -0.166 0.000 2.358 26 W HA 0.005 4.667 4.660 0.003 0.000 0.303 26 W C 2.225 178.595 176.519 -0.248 0.000 1.208 26 W CA 1.395 58.606 57.345 -0.223 0.000 1.274 26 W CB -1.557 27.758 29.460 -0.243 0.000 1.138 26 W HN 0.455 nan 8.180 nan 0.000 0.515 27 A N 0.751 122.802 122.820 -1.282 0.000 1.930 27 A HA -0.055 4.267 4.320 0.003 0.000 0.217 27 A C 1.938 179.073 177.584 -0.748 0.000 1.175 27 A CA 1.321 52.611 52.037 -1.244 0.000 0.627 27 A CB -1.413 16.543 19.000 -1.741 0.000 0.815 27 A HN 0.248 nan 8.150 nan 0.000 0.443 28 F N -0.082 119.554 119.950 -0.523 0.000 2.186 28 F HA -0.143 4.385 4.527 0.003 0.000 0.299 28 F C 2.976 178.614 175.800 -0.269 0.000 1.090 28 F CA 1.393 59.167 58.000 -0.376 0.000 1.307 28 F CB -0.115 38.656 39.000 -0.382 0.000 1.019 28 F HN 0.294 nan 8.300 nan 0.000 0.489 29 S N 0.072 115.714 115.700 -0.096 0.000 2.356 29 S HA -0.191 4.280 4.470 0.003 0.000 0.223 29 S C 2.289 176.867 174.600 -0.038 0.000 1.032 29 S CA 1.186 59.341 58.200 -0.074 0.000 1.005 29 S CB -0.531 62.611 63.200 -0.096 0.000 0.867 29 S HN 0.296 nan 8.310 nan 0.000 0.449 30 A N 1.517 124.254 122.820 -0.138 0.000 1.858 30 A HA -0.049 4.273 4.320 0.003 0.000 0.216 30 A C 2.504 180.134 177.584 0.075 0.000 1.190 30 A CA 2.243 54.190 52.037 -0.149 0.000 0.617 30 A CB -1.439 17.309 19.000 -0.420 0.000 0.827 30 A HN 1.036 nan 8.150 nan 0.000 0.443 31 V N -1.554 118.332 119.914 -0.046 0.000 2.407 31 V HA -0.050 4.072 4.120 0.003 0.000 0.248 31 V C 2.368 178.490 176.094 0.047 0.000 1.055 31 V CA 2.094 64.396 62.300 0.002 0.000 1.049 31 V CB -1.868 29.908 31.823 -0.079 0.000 0.662 31 V HN 0.446 nan 8.190 nan 0.000 0.455 32 G N 0.170 108.993 108.800 0.039 0.000 2.440 32 G HA2 -0.196 3.766 3.960 0.003 0.000 0.218 32 G HA3 -0.196 3.766 3.960 0.003 0.000 0.218 32 G C 1.737 176.668 174.900 0.051 0.000 1.154 32 G CA 1.477 46.603 45.100 0.043 0.000 0.767 32 G HN 0.928 nan 8.290 nan 0.000 0.552 33 A N 0.187 123.068 122.820 0.101 0.000 1.898 33 A HA 0.117 4.439 4.320 0.003 0.000 0.216 33 A C 2.339 179.947 177.584 0.040 0.000 1.181 33 A CA 1.589 53.682 52.037 0.093 0.000 0.620 33 A CB -0.415 18.726 19.000 0.235 0.000 0.819 33 A HN 0.401 nan 8.150 nan 0.000 0.442 34 L N 0.107 121.387 121.223 0.095 0.000 2.141 34 L HA -0.083 4.259 4.340 0.003 0.000 0.209 34 L C 2.102 178.981 176.870 0.015 0.000 1.094 34 L CA 2.033 56.898 54.840 0.043 0.000 0.763 34 L CB -0.606 41.512 42.059 0.098 0.000 0.908 34 L HN 0.509 nan 8.230 nan 0.000 0.437 35 E N -0.626 119.589 120.200 0.025 0.000 2.118 35 E HA -0.244 4.108 4.350 0.003 0.000 0.195 35 E C 2.178 178.772 176.600 -0.010 0.000 0.992 35 E CA 1.228 57.639 56.400 0.018 0.000 0.804 35 E CB -0.254 29.464 29.700 0.031 0.000 0.741 35 E HN 0.647 nan 8.360 nan 0.000 0.458 36 A N 0.969 123.760 122.820 -0.050 0.000 1.898 36 A HA -0.198 4.124 4.320 0.003 0.000 0.216 36 A C 2.097 179.602 177.584 -0.131 0.000 1.181 36 A CA 1.055 53.020 52.037 -0.120 0.000 0.620 36 A CB -0.245 18.601 19.000 -0.257 0.000 0.819 36 A HN 0.091 nan 8.150 nan 0.000 0.442 37 Q N -0.750 118.981 119.800 -0.115 0.000 2.084 37 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 37 Q C 2.089 178.062 176.000 -0.044 0.000 0.978 37 Q CA 1.390 57.139 55.803 -0.090 0.000 0.844 37 Q CB -0.753 27.944 28.738 -0.069 0.000 0.898 37 Q HN 0.585 nan 8.270 nan 0.000 0.426 38 L N 1.378 122.588 121.223 -0.022 0.000 2.042 38 L HA -0.199 4.142 4.340 0.003 0.000 0.210 38 L C 2.244 179.117 176.870 0.005 0.000 1.076 38 L CA 1.963 56.803 54.840 0.001 0.000 0.749 38 L CB -0.511 41.558 42.059 0.016 0.000 0.893 38 L HN 0.032 nan 8.230 nan 0.000 0.432 39 K N -0.310 120.092 120.400 0.002 0.000 2.057 39 K HA -0.109 4.213 4.320 0.003 0.000 0.206 39 K C 1.955 178.566 176.600 0.019 0.000 1.050 39 K CA 1.788 58.086 56.287 0.017 0.000 0.935 39 K CB -0.568 31.948 32.500 0.026 0.000 0.715 39 K HN 0.446 nan 8.250 nan 0.000 0.439 40 L N 0.148 121.370 121.223 -0.002 0.000 2.093 40 L HA -0.142 4.200 4.340 0.003 0.000 0.208 40 L C 2.827 179.705 176.870 0.014 0.000 1.085 40 L CA 1.873 56.718 54.840 0.009 0.000 0.755 40 L CB -0.717 41.325 42.059 -0.028 0.000 0.904 40 L HN 0.333 nan 8.230 nan 0.000 0.435 41 K N -0.028 120.375 120.400 0.005 0.000 2.076 41 K HA -0.086 4.236 4.320 0.003 0.000 0.204 41 K C 2.009 178.618 176.600 0.016 0.000 1.051 41 K CA 1.637 57.930 56.287 0.010 0.000 0.949 41 K CB -1.167 31.336 32.500 0.005 0.000 0.726 41 K HN 0.518 nan 8.250 nan 0.000 0.443 42 T N -5.248 109.317 114.554 0.019 0.000 3.001 42 T HA 0.382 4.734 4.350 0.003 0.000 0.251 42 T C 1.741 176.456 174.700 0.026 0.000 1.040 42 T CA 1.197 63.310 62.100 0.022 0.000 0.985 42 T CB 0.519 69.401 68.868 0.024 0.000 1.011 42 T HN 1.366 nan 8.240 nan 0.000 0.509 43 G N 1.557 110.374 108.800 0.029 0.000 2.179 43 G HA2 -0.230 3.732 3.960 0.003 0.000 0.260 43 G HA3 -0.230 3.732 3.960 0.003 0.000 0.260 43 G C -0.106 174.815 174.900 0.035 0.000 0.977 43 G CA 0.205 45.325 45.100 0.033 0.000 0.641 43 G HN 0.678 nan 8.290 nan 0.000 0.533 44 K N -0.175 120.246 120.400 0.034 0.000 2.244 44 K HA 0.643 4.965 4.320 0.003 0.000 0.260 44 K C -0.713 175.911 176.600 0.039 0.000 0.951 44 K CA -1.017 55.292 56.287 0.036 0.000 0.826 44 K CB 2.332 34.853 32.500 0.035 0.000 1.108 44 K HN 0.098 nan 8.250 nan 0.000 0.433 45 L N 4.081 125.330 121.223 0.043 0.000 2.260 45 L HA 0.341 4.683 4.340 0.003 0.000 0.289 45 L C -1.241 175.658 176.870 0.048 0.000 1.057 45 L CA -0.262 54.607 54.840 0.047 0.000 0.811 45 L CB 1.160 43.252 42.059 0.055 0.000 1.184 45 L HN 0.343 nan 8.230 nan 0.000 0.429 46 V N 3.864 123.807 119.914 0.048 0.000 2.686 46 V HA 0.436 4.558 4.120 0.003 0.000 0.306 46 V C 0.096 176.221 176.094 0.053 0.000 1.065 46 V CA -0.713 61.617 62.300 0.051 0.000 0.894 46 V CB 1.913 33.768 31.823 0.052 0.000 1.004 46 V HN 0.783 nan 8.190 nan 0.000 0.424 47 S N 4.886 120.620 115.700 0.056 0.000 2.549 47 S HA 0.569 5.041 4.470 0.003 0.000 0.279 47 S C -0.160 174.472 174.600 0.053 0.000 1.321 47 S CA -0.264 57.970 58.200 0.057 0.000 1.054 47 S CB 0.322 63.561 63.200 0.065 0.000 0.899 47 S HN 0.466 nan 8.310 nan 0.000 0.497 48 L N 1.776 123.023 121.223 0.041 0.000 2.352 48 L HA 0.458 4.800 4.340 0.003 0.000 0.269 48 L C 0.699 177.563 176.870 -0.011 0.000 1.034 48 L CA -0.681 54.177 54.840 0.029 0.000 0.806 48 L CB 1.339 43.414 42.059 0.027 0.000 1.244 48 L HN 0.505 nan 8.230 nan 0.000 0.447 49 S N 0.586 116.272 115.700 -0.024 0.000 2.423 49 S HA 0.253 4.725 4.470 0.003 0.000 0.302 49 S C 0.919 175.360 174.600 -0.265 0.000 1.143 49 S CA -0.130 58.005 58.200 -0.108 0.000 1.080 49 S CB 0.753 63.892 63.200 -0.103 0.000 1.081 49 S HN 0.677 nan 8.310 nan 0.000 0.522 50 A N 4.518 127.113 122.820 -0.375 0.000 1.968 50 A HA -0.044 4.278 4.320 0.003 0.000 0.217 50 A C 2.047 179.295 177.584 -0.560 0.000 1.169 50 A CA 1.312 52.940 52.037 -0.682 0.000 0.638 50 A CB -0.613 17.529 19.000 -1.430 0.000 0.812 50 A HN 0.758 nan 8.150 nan 0.000 0.446 51 Q N 0.630 120.225 119.800 -0.342 0.000 2.124 51 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 51 Q C 1.784 177.424 176.000 -0.599 0.000 0.977 51 Q CA 2.111 57.732 55.803 -0.302 0.000 0.850 51 Q CB -0.654 28.005 28.738 -0.131 0.000 0.901 51 Q HN 0.817 nan 8.270 nan 0.000 0.429 52 N N -1.164 117.016 118.700 -0.866 0.000 2.061 52 N HA -0.177 4.565 4.740 0.003 0.000 0.193 52 N C 1.558 176.807 175.510 -0.436 0.000 1.030 52 N CA 1.262 53.810 53.050 -0.837 0.000 0.856 52 N CB -0.081 38.145 38.487 -0.434 0.000 1.023 52 N HN 0.286 nan 8.380 nan 0.000 0.424 53 L N 0.105 121.078 121.223 -0.417 0.000 2.056 53 L HA -0.110 4.232 4.340 0.003 0.000 0.207 53 L C 2.343 179.049 176.870 -0.274 0.000 1.078 53 L CA 0.593 55.186 54.840 -0.411 0.000 0.749 53 L CB -0.399 41.385 42.059 -0.458 0.000 0.901 53 L HN 0.111 nan 8.230 nan 0.000 0.433 54 V N 0.016 119.747 119.914 -0.304 0.000 2.343 54 V HA -0.284 3.838 4.120 0.003 0.000 0.247 54 V C 1.970 178.050 176.094 -0.023 0.000 1.051 54 V CA 1.978 64.229 62.300 -0.082 0.000 1.036 54 V CB -0.459 31.290 31.823 -0.124 0.000 0.654 54 V HN 0.454 nan 8.190 nan 0.000 0.451 55 D N -1.093 119.256 120.400 -0.085 0.000 2.249 55 D HA 0.003 4.644 4.640 0.003 0.000 0.205 55 D C 0.693 176.979 176.300 -0.024 0.000 0.962 55 D CA 0.633 54.631 54.000 -0.003 0.000 0.860 55 D CB -0.124 40.741 40.800 0.108 0.000 0.955 55 D HN 0.429 nan 8.370 nan 0.000 0.505 56 c N 1.600 120.104 118.600 -0.159 0.000 2.258 56 c HA 0.347 4.919 4.570 0.003 0.000 0.321 56 c C 0.847 174.623 174.090 -0.523 0.000 1.168 56 c CA -1.053 55.125 56.329 -0.252 0.000 1.531 56 c CB -0.321 42.064 42.510 -0.209 0.000 2.095 56 c HN 0.355 nan 8.230 nan 0.000 0.449 57 K N 0.139 120.517 120.400 -0.037 0.000 3.606 57 K HA -0.274 4.048 4.320 0.003 0.000 0.279 57 K C 0.029 176.364 176.600 -0.443 0.000 1.137 57 K CA 1.887 58.041 56.287 -0.221 0.000 1.058 57 K CB -1.477 30.871 32.500 -0.253 0.000 1.343 57 K HN 0.689 nan 8.250 nan 0.000 0.462 58 Y N 0.504 120.782 120.300 -0.038 0.000 2.584 58 Y HA 0.328 4.879 4.550 0.003 0.000 0.254 58 Y C 1.563 177.410 175.900 -0.088 0.000 1.177 58 Y CA 0.145 58.211 58.100 -0.057 0.000 1.216 58 Y CB 1.481 39.919 38.460 -0.038 0.000 1.172 58 Y HN 0.345 nan 8.280 nan 0.000 0.529 59 G N 0.729 109.527 108.800 -0.004 0.000 2.168 59 G HA2 -0.299 3.663 3.960 0.003 0.000 0.257 59 G HA3 -0.299 3.663 3.960 0.003 0.000 0.257 59 G C -0.114 174.807 174.900 0.035 0.000 0.997 59 G CA 0.111 45.216 45.100 0.009 0.000 0.708 59 G HN 0.309 nan 8.290 nan 0.000 0.520 60 N N -0.131 118.527 118.700 -0.071 0.000 2.472 60 N HA 0.560 5.301 4.740 0.003 0.000 0.289 60 N C 0.464 175.843 175.510 -0.218 0.000 1.156 60 N CA -0.387 52.476 53.050 -0.311 0.000 0.940 60 N CB 1.143 39.280 38.487 -0.582 0.000 1.200 60 N HN 0.290 nan 8.380 nan 0.000 0.511 61 K N 0.549 120.786 120.400 -0.271 0.000 3.084 61 K HA 0.277 4.598 4.320 0.003 0.000 0.210 61 K C 0.883 177.478 176.600 -0.009 0.000 1.137 61 K CA -0.439 55.780 56.287 -0.113 0.000 1.010 61 K CB 0.505 32.938 32.500 -0.112 0.000 0.806 61 K HN 0.790 nan 8.250 nan 0.000 0.460 62 G N 1.260 110.121 108.800 0.100 0.000 2.690 62 G HA2 -0.415 3.546 3.960 0.003 0.000 0.334 62 G HA3 -0.415 3.546 3.960 0.003 0.000 0.334 62 G C 1.123 176.208 174.900 0.307 0.000 1.250 62 G CA 0.753 46.011 45.100 0.265 0.000 0.994 62 G HN 0.453 nan 8.290 nan 0.000 0.549 63 c N 1.597 120.295 118.600 0.163 0.000 2.485 63 c HA 0.152 4.724 4.570 0.003 0.000 0.283 63 c C 1.896 176.059 174.090 0.122 0.000 1.478 63 c CA 0.886 57.300 56.329 0.143 0.000 1.741 63 c CB -1.372 41.181 42.510 0.071 0.000 1.675 63 c HN 0.536 nan 8.230 nan 0.000 0.573 64 N N 0.581 119.333 118.700 0.088 0.000 2.273 64 N HA 0.285 5.027 4.740 0.003 0.000 0.231 64 N C 0.508 175.998 175.510 -0.034 0.000 1.134 64 N CA 0.689 53.753 53.050 0.024 0.000 0.856 64 N CB 0.707 39.188 38.487 -0.010 0.000 1.068 64 N HN 0.593 nan 8.380 nan 0.000 0.510 65 G N -0.900 107.903 108.800 0.004 0.000 2.617 65 G HA2 0.264 4.226 3.960 0.003 0.000 0.686 65 G HA3 0.264 4.226 3.960 0.003 0.000 0.686 65 G C -0.528 173.855 174.900 -0.861 0.000 1.214 65 G CA -0.622 44.332 45.100 -0.244 0.000 0.796 65 G HN 0.430 nan 8.290 nan 0.000 0.654 66 G N -0.952 106.949 108.800 -1.499 0.000 2.550 66 G HA2 0.782 4.744 3.960 0.003 0.000 0.293 66 G HA3 0.782 4.744 3.960 0.003 0.000 0.293 66 G C -1.400 172.742 174.900 -1.263 0.000 1.402 66 G CA -0.707 43.213 45.100 -1.967 0.000 0.784 66 G HN 0.999 nan 8.290 nan 0.000 0.482 67 F N 0.062 119.596 119.950 -0.694 0.000 2.450 67 F HA 0.530 5.059 4.527 0.003 0.000 0.332 67 F C 1.464 177.133 175.800 -0.218 0.000 1.093 67 F CA -0.869 56.930 58.000 -0.336 0.000 1.003 67 F CB 2.291 41.119 39.000 -0.285 0.000 1.151 67 F HN 0.278 nan 8.300 nan 0.000 0.474 68 M N 0.459 120.039 119.600 -0.033 0.000 2.200 68 M HA -0.100 4.382 4.480 0.003 0.000 0.265 68 M C 2.255 178.163 176.300 -0.653 0.000 1.066 68 M CA 1.753 56.862 55.300 -0.317 0.000 1.127 68 M CB -0.772 31.676 32.600 -0.254 0.000 1.379 68 M HN 0.789 nan 8.290 nan 0.000 0.420 69 T N -2.272 112.090 114.554 -0.321 0.000 2.777 69 T HA -0.065 4.287 4.350 0.003 0.000 0.266 69 T C 1.330 175.745 174.700 -0.474 0.000 1.040 69 T CA 1.227 63.052 62.100 -0.458 0.000 1.141 69 T CB -1.458 67.250 68.868 -0.267 0.000 0.868 69 T HN 0.521 nan 8.240 nan 0.000 0.444 75 F N 1.401 121.281 119.950 -0.116 0.000 2.134 75 F HA -0.090 4.440 4.527 0.005 0.000 0.299 75 F C 2.506 178.282 175.800 -0.040 0.000 1.097 75 F CA 1.937 59.869 58.000 -0.114 0.000 1.264 75 F CB -0.684 38.170 39.000 -0.244 0.000 1.001 75 F HN 0.389 nan 8.300 nan 0.000 0.479 76 Q N -0.480 119.409 119.800 0.148 0.000 2.124 76 Q HA -0.241 4.101 4.340 0.003 0.000 0.202 76 Q C 2.117 178.200 176.000 0.139 0.000 0.977 76 Q CA 1.576 57.534 55.803 0.258 0.000 0.850 76 Q CB -0.869 28.093 28.738 0.372 0.000 0.901 76 Q HN 0.542 nan 8.270 nan 0.000 0.429 77 Y N 0.023 120.167 120.300 -0.258 0.000 2.181 77 Y HA -0.175 4.377 4.550 0.003 0.000 0.288 77 Y C 1.638 177.395 175.900 -0.239 0.000 1.146 77 Y CA 1.835 59.570 58.100 -0.607 0.000 1.164 77 Y CB -0.267 37.569 38.460 -1.040 0.000 0.982 77 Y HN 0.159 nan 8.280 nan 0.000 0.515 78 I N -0.030 120.342 120.570 -0.329 0.000 2.286 78 I HA -0.321 3.851 4.170 0.003 0.000 0.248 78 I C 2.315 178.281 176.117 -0.251 0.000 1.115 78 I CA 1.563 62.659 61.300 -0.339 0.000 1.392 78 I CB -0.443 37.539 38.000 -0.030 0.000 1.065 78 I HN 0.278 nan 8.210 nan 0.000 0.418 79 I N 0.693 121.205 120.570 -0.097 0.000 2.133 79 I HA -0.283 3.889 4.170 0.003 0.000 0.238 79 I C 2.160 178.229 176.117 -0.081 0.000 1.074 79 I CA 1.440 62.716 61.300 -0.040 0.000 1.342 79 I CB -0.557 37.477 38.000 0.056 0.000 1.053 79 I HN 0.195 nan 8.210 nan 0.000 0.404 80 D N 0.680 121.041 120.400 -0.065 0.000 2.123 80 D HA -0.223 4.419 4.640 0.003 0.000 0.196 80 D C 1.832 178.043 176.300 -0.148 0.000 0.992 80 D CA 1.450 55.426 54.000 -0.039 0.000 0.833 80 D CB -0.561 40.303 40.800 0.107 0.000 0.954 80 D HN 0.274 nan 8.370 nan 0.000 0.455 81 N N 0.285 118.757 118.700 -0.380 0.000 2.494 81 N HA -0.089 4.653 4.740 0.003 0.000 0.182 81 N C -0.148 175.167 175.510 -0.326 0.000 1.076 81 N CA 0.351 53.105 53.050 -0.492 0.000 0.908 81 N CB 0.111 37.937 38.487 -1.101 0.000 0.967 81 N HN -0.033 nan 8.380 nan 0.000 0.449 82 K N -1.946 118.320 120.400 -0.224 0.000 3.281 82 K HA -0.135 4.187 4.320 0.003 0.000 0.295 82 K C -0.091 176.469 176.600 -0.066 0.000 1.233 82 K CA 0.435 56.661 56.287 -0.102 0.000 0.866 82 K CB -1.810 30.667 32.500 -0.039 0.000 1.265 82 K HN 0.454 nan 8.250 nan 0.000 0.482 83 G N 0.028 108.737 108.800 -0.152 0.000 2.339 83 G HA2 0.439 4.401 3.960 0.003 0.000 0.302 83 G HA3 0.439 4.401 3.960 0.003 0.000 0.302 83 G C -1.931 172.934 174.900 -0.057 0.000 1.425 83 G CA -0.582 44.508 45.100 -0.016 0.000 0.899 83 G HN 0.139 nan 8.290 nan 0.000 0.619 84 I N 0.260 120.926 120.570 0.160 0.000 2.692 84 I HA 0.412 4.584 4.170 0.003 0.000 0.293 84 I C -1.145 175.165 176.117 0.321 0.000 1.200 84 I CA -0.950 60.487 61.300 0.229 0.000 1.036 84 I CB 2.030 40.097 38.000 0.113 0.000 1.258 84 I HN 0.508 nan 8.210 nan 0.000 0.421 85 D N 4.324 124.962 120.400 0.396 0.000 2.358 85 D HA 0.228 4.870 4.640 0.003 0.000 0.244 85 D C -0.022 176.392 176.300 0.190 0.000 1.163 85 D CA 0.096 54.278 54.000 0.303 0.000 0.945 85 D CB 1.422 42.454 40.800 0.385 0.000 1.152 85 D HN 0.563 nan 8.370 nan 0.000 0.451 86 S N -0.348 115.451 115.700 0.165 0.000 2.603 86 S HA 0.020 4.492 4.470 0.003 0.000 0.268 86 S C 0.877 175.537 174.600 0.101 0.000 1.317 86 S CA -0.558 57.708 58.200 0.111 0.000 1.012 86 S CB 1.465 64.722 63.200 0.095 0.000 0.926 86 S HN 0.419 nan 8.310 nan 0.000 0.539 87 D N 1.874 122.320 120.400 0.076 0.000 2.117 87 D HA -0.096 4.545 4.640 0.003 0.000 0.197 87 D C 2.060 178.410 176.300 0.084 0.000 0.987 87 D CA 1.772 55.820 54.000 0.080 0.000 0.829 87 D CB -0.546 40.300 40.800 0.077 0.000 0.961 87 D HN 0.708 nan 8.370 nan 0.000 0.460 88 A N -0.003 122.851 122.820 0.057 0.000 1.908 88 A HA -0.178 4.144 4.320 0.003 0.000 0.218 88 A C 2.342 179.909 177.584 -0.028 0.000 1.181 88 A CA 2.568 54.620 52.037 0.025 0.000 0.627 88 A CB -0.907 18.104 19.000 0.017 0.000 0.818 88 A HN 0.410 nan 8.150 nan 0.000 0.445 89 S N -3.469 112.197 115.700 -0.055 0.000 2.470 89 S HA 0.048 4.520 4.470 0.003 0.000 0.225 89 S C 0.482 175.010 174.600 -0.120 0.000 1.006 89 S CA 0.666 58.720 58.200 -0.243 0.000 0.934 89 S CB -0.181 62.802 63.200 -0.361 0.000 0.778 89 S HN 0.497 nan 8.310 nan 0.000 0.517 90 Y N 3.380 123.631 120.300 -0.081 0.000 2.535 90 Y HA 0.463 5.015 4.550 0.003 0.000 0.351 90 Y C -2.858 173.049 175.900 0.012 0.000 1.050 90 Y CA -3.485 54.600 58.100 -0.025 0.000 1.168 90 Y CB 0.891 39.370 38.460 0.030 0.000 1.116 90 Y HN 0.117 nan 8.280 nan 0.000 0.654 91 P HA -0.061 nan 4.420 nan 0.000 0.268 91 P C -0.644 176.788 177.300 0.220 0.000 1.208 91 P CA 0.177 63.389 63.100 0.187 0.000 0.777 91 P CB 1.065 32.833 31.700 0.114 0.000 0.875 92 Y N 2.926 123.277 120.300 0.086 0.000 2.402 92 Y HA 0.090 4.642 4.550 0.003 0.000 0.333 92 Y C 1.255 177.207 175.900 0.086 0.000 1.076 92 Y CA 0.371 58.514 58.100 0.072 0.000 1.299 92 Y CB 0.625 39.167 38.460 0.138 0.000 1.197 92 Y HN 0.212 nan 8.280 nan 0.000 0.517 93 K N 4.669 124.778 120.400 -0.486 0.000 2.402 93 K HA 0.325 4.647 4.320 0.003 0.000 0.204 93 K C 0.571 176.875 176.600 -0.494 0.000 1.056 93 K CA 0.466 56.543 56.287 -0.349 0.000 1.069 93 K CB 0.312 32.719 32.500 -0.155 0.000 0.888 93 K HN 0.785 nan 8.250 nan 0.000 0.546 94 A N 2.126 124.307 122.820 -1.065 0.000 2.822 94 A HA -0.216 4.106 4.320 0.003 0.000 0.287 94 A C 0.225 177.661 177.584 -0.248 0.000 1.479 94 A CA 1.649 53.321 52.037 -0.608 0.000 0.779 94 A CB -2.234 16.630 19.000 -0.226 0.000 1.022 94 A HN 0.516 nan 8.150 nan 0.000 0.532 95 M N -2.931 116.531 119.600 -0.230 0.000 2.603 95 M HA 0.601 5.082 4.480 0.003 0.000 0.275 95 M C -1.639 174.623 176.300 -0.065 0.000 1.226 95 M CA -1.000 54.240 55.300 -0.100 0.000 0.870 95 M CB 1.067 33.622 32.600 -0.074 0.000 1.716 95 M HN 0.023 nan 8.290 nan 0.000 0.482 96 D N 2.859 123.246 120.400 -0.021 0.000 2.343 96 D HA 0.334 4.976 4.640 0.003 0.000 0.255 96 D C -0.685 175.620 176.300 0.008 0.000 1.187 96 D CA 0.431 54.432 54.000 0.003 0.000 0.875 96 D CB 1.113 41.922 40.800 0.015 0.000 1.136 96 D HN 0.520 nan 8.370 nan 0.000 0.469 97 Q N 0.492 120.308 119.800 0.027 0.000 2.552 97 Q HA 0.577 4.919 4.340 0.003 0.000 0.289 97 Q C 0.085 176.125 176.000 0.066 0.000 1.097 97 Q CA -1.033 54.798 55.803 0.045 0.000 0.812 97 Q CB 1.193 29.972 28.738 0.069 0.000 1.460 97 Q HN 0.387 nan 8.270 nan 0.000 0.452 98 K N 0.178 120.617 120.400 0.065 0.000 2.295 98 K HA 0.193 4.514 4.320 0.003 0.000 0.270 98 K C -0.111 176.562 176.600 0.122 0.000 1.011 98 K CA -0.355 55.976 56.287 0.073 0.000 0.953 98 K CB 0.374 32.905 32.500 0.052 0.000 0.956 98 K HN 0.725 nan 8.250 nan 0.000 0.477 99 c N 2.558 121.239 118.600 0.134 0.000 2.638 99 c HA 0.178 4.750 4.570 0.003 0.000 0.410 99 c C 0.732 174.953 174.090 0.218 0.000 1.404 99 c CA 0.311 56.766 56.329 0.210 0.000 1.651 99 c CB -1.435 41.184 42.510 0.182 0.000 2.495 99 c HN 0.862 nan 8.230 nan 0.000 0.606 100 Q N 3.596 123.571 119.800 0.291 0.000 2.165 100 Q HA 0.148 4.490 4.340 0.003 0.000 0.245 100 Q C -0.526 175.543 176.000 0.115 0.000 0.841 100 Q CA -0.320 55.504 55.803 0.034 0.000 1.078 100 Q CB 0.352 28.884 28.738 -0.343 0.000 1.169 100 Q HN 0.894 nan 8.270 nan 0.000 0.475 101 Y N 1.722 122.207 120.300 0.308 0.000 2.702 101 Y HA 0.010 4.562 4.550 0.003 0.000 0.336 101 Y C -0.291 175.715 175.900 0.177 0.000 1.235 101 Y CA 0.545 58.838 58.100 0.322 0.000 1.492 101 Y CB 0.550 39.195 38.460 0.308 0.000 1.308 101 Y HN 0.005 nan 8.280 nan 0.000 0.589 102 D N 3.239 123.192 120.400 -0.746 0.000 2.763 102 D HA 0.089 4.731 4.640 0.003 0.000 0.235 102 D C 0.337 176.140 176.300 -0.828 0.000 1.334 102 D CA 0.140 53.799 54.000 -0.569 0.000 0.950 102 D CB 1.640 42.298 40.800 -0.237 0.000 1.433 102 D HN 0.636 nan 8.370 nan 0.000 0.580 103 S N 3.293 118.623 115.700 -0.617 0.000 2.469 103 S HA -0.235 4.237 4.470 0.003 0.000 0.238 103 S C 1.536 175.988 174.600 -0.246 0.000 0.998 103 S CA 1.014 59.030 58.200 -0.307 0.000 0.957 103 S CB -0.307 62.877 63.200 -0.028 0.000 0.764 103 S HN 0.642 nan 8.310 nan 0.000 0.514 104 K N 0.224 120.392 120.400 -0.387 0.000 2.362 104 K HA -0.056 4.266 4.320 0.003 0.000 0.200 104 K C 0.744 177.072 176.600 -0.454 0.000 1.046 104 K CA 1.022 57.043 56.287 -0.444 0.000 0.952 104 K CB -0.492 31.644 32.500 -0.606 0.000 0.753 104 K HN 0.605 nan 8.250 nan 0.000 0.466 105 Y N 1.211 121.453 120.300 -0.097 0.000 2.584 105 Y HA 0.224 4.775 4.550 0.003 0.000 0.254 105 Y C 0.364 176.264 175.900 0.001 0.000 1.177 105 Y CA -1.165 56.910 58.100 -0.042 0.000 1.216 105 Y CB 0.522 38.958 38.460 -0.039 0.000 1.172 105 Y HN -0.042 nan 8.280 nan 0.000 0.529 106 R N 1.615 122.168 120.500 0.088 0.000 2.538 106 R HA 0.163 4.505 4.340 0.003 0.000 0.282 106 R C 0.540 176.917 176.300 0.128 0.000 1.009 106 R CA 0.839 57.027 56.100 0.147 0.000 1.063 106 R CB 0.735 31.120 30.300 0.141 0.000 0.945 106 R HN 0.333 nan 8.270 nan 0.000 0.414 107 A N 3.285 126.186 122.820 0.135 0.000 2.456 107 A HA 0.441 4.763 4.320 0.003 0.000 0.237 107 A C -0.197 177.436 177.584 0.081 0.000 1.217 107 A CA 0.535 52.632 52.037 0.100 0.000 0.962 107 A CB 0.629 19.689 19.000 0.099 0.000 1.079 107 A HN 0.799 nan 8.150 nan 0.000 0.536 108 A N -1.056 121.816 122.820 0.087 0.000 2.601 108 A HA 0.727 5.049 4.320 0.003 0.000 0.291 108 A C -0.355 177.263 177.584 0.057 0.000 1.075 108 A CA 0.202 52.277 52.037 0.062 0.000 0.671 108 A CB 0.427 19.460 19.000 0.056 0.000 1.277 108 A HN 0.907 nan 8.150 nan 0.000 0.417 109 T N -2.708 111.866 114.554 0.034 0.000 2.838 109 T HA 0.725 5.077 4.350 0.003 0.000 0.292 109 T C -0.800 173.903 174.700 0.006 0.000 1.113 109 T CA -0.519 61.590 62.100 0.016 0.000 1.008 109 T CB 1.222 70.097 68.868 0.012 0.000 1.259 109 T HN 2.047 nan 8.240 nan 0.000 0.520 110 C N 1.313 120.611 119.300 -0.004 0.000 2.608 110 C HA 0.749 5.211 4.460 0.003 0.000 0.325 110 C C 1.368 176.354 174.990 -0.006 0.000 1.147 110 C CA 0.240 59.254 59.018 -0.006 0.000 1.359 110 C CB 0.943 28.693 27.740 0.017 0.000 1.912 110 C HN 1.161 nan 8.230 nan 0.000 0.466 111 S N 2.991 118.681 115.700 -0.016 0.000 2.497 111 S HA 0.294 4.766 4.470 0.003 0.000 0.218 111 S C 0.131 174.716 174.600 -0.025 0.000 1.023 111 S CA -0.003 58.186 58.200 -0.018 0.000 0.913 111 S CB -0.059 63.127 63.200 -0.022 0.000 0.800 111 S HN 0.959 nan 8.310 nan 0.000 0.505 112 K N -0.574 119.804 120.400 -0.037 0.000 2.735 112 K HA 0.492 4.814 4.320 0.003 0.000 0.295 112 K C -1.923 174.628 176.600 -0.082 0.000 1.052 112 K CA -1.147 55.094 56.287 -0.078 0.000 0.853 112 K CB 0.589 33.008 32.500 -0.136 0.000 1.535 112 K HN 0.252 nan 8.250 nan 0.000 0.383 113 Y N -1.972 118.210 120.300 -0.196 0.000 2.588 113 Y HA 0.732 5.284 4.550 0.004 0.000 0.343 113 Y C -1.494 174.221 175.900 -0.309 0.000 1.065 113 Y CA -0.871 57.032 58.100 -0.329 0.000 1.038 113 Y CB 2.320 40.649 38.460 -0.218 0.000 1.297 113 Y HN 0.596 nan 8.280 nan 0.000 0.467 114 T N 2.073 116.423 114.554 -0.341 0.000 2.861 114 T HA 0.389 4.741 4.350 0.003 0.000 0.287 114 T C -1.254 173.407 174.700 -0.065 0.000 1.003 114 T CA -0.873 61.024 62.100 -0.338 0.000 0.977 114 T CB 1.495 69.994 68.868 -0.614 0.000 0.996 114 T HN 0.662 nan 8.240 nan 0.000 0.448 115 E N 2.275 122.517 120.200 0.070 0.000 2.151 115 E HA 0.439 4.790 4.350 0.003 0.000 0.275 115 E C -0.747 175.935 176.600 0.136 0.000 0.936 115 E CA -0.850 55.655 56.400 0.176 0.000 0.777 115 E CB 1.241 31.081 29.700 0.233 0.000 1.108 115 E HN 0.243 nan 8.360 nan 0.000 0.401 116 L N 4.395 125.713 121.223 0.160 0.000 2.439 116 L HA 0.269 4.611 4.340 0.003 0.000 0.261 116 L C -1.864 175.062 176.870 0.093 0.000 1.153 116 L CA -1.736 53.181 54.840 0.128 0.000 0.808 116 L CB -0.417 41.722 42.059 0.134 0.000 1.126 116 L HN 0.420 nan 8.230 nan 0.000 0.460 117 P HA -0.072 nan 4.420 nan 0.000 0.268 117 P C -0.826 176.493 177.300 0.032 0.000 1.205 117 P CA -0.235 62.904 63.100 0.064 0.000 0.771 117 P CB 0.171 31.902 31.700 0.053 0.000 0.858 118 Y N 2.194 122.446 120.300 -0.081 0.000 2.805 118 Y HA 0.172 4.723 4.550 0.003 0.000 0.331 118 Y C 1.794 177.622 175.900 -0.121 0.000 1.241 118 Y CA 1.861 59.857 58.100 -0.173 0.000 1.546 118 Y CB -0.319 38.012 38.460 -0.215 0.000 1.248 118 Y HN 0.852 nan 8.280 nan 0.000 0.559 119 G N 4.930 113.254 108.800 -0.794 0.000 2.186 119 G HA2 -0.327 3.635 3.960 0.003 0.000 0.266 119 G HA3 -0.327 3.635 3.960 0.003 0.000 0.266 119 G C 0.340 175.126 174.900 -0.190 0.000 0.982 119 G CA 0.185 44.983 45.100 -0.503 0.000 0.670 119 G HN 0.584 nan 8.290 nan 0.000 0.533 120 R N 0.693 121.119 120.500 -0.124 0.000 2.325 120 R HA 0.238 4.579 4.340 0.003 0.000 0.323 120 R C 1.196 177.458 176.300 -0.063 0.000 1.177 120 R CA -0.045 56.019 56.100 -0.060 0.000 1.018 120 R CB 0.281 30.566 30.300 -0.024 0.000 1.070 120 R HN 0.598 nan 8.270 nan 0.000 0.495 121 E N 1.137 121.298 120.200 -0.066 0.000 2.274 121 E HA -0.171 4.181 4.350 0.003 0.000 0.194 121 E C 0.950 177.503 176.600 -0.078 0.000 0.996 121 E CA 1.139 57.499 56.400 -0.067 0.000 0.840 121 E CB 0.304 29.967 29.700 -0.062 0.000 0.772 121 E HN 0.559 nan 8.360 nan 0.000 0.491 122 D N 0.613 120.974 120.400 -0.065 0.000 2.149 122 D HA -0.117 4.525 4.640 0.003 0.000 0.201 122 D C 1.989 178.257 176.300 -0.053 0.000 0.972 122 D CA 0.683 54.641 54.000 -0.070 0.000 0.835 122 D CB -0.452 40.319 40.800 -0.048 0.000 0.966 122 D HN 0.072 nan 8.370 nan 0.000 0.476 123 V N 0.786 120.683 119.914 -0.028 0.000 2.427 123 V HA -0.167 3.955 4.120 0.003 0.000 0.248 123 V C 2.572 178.669 176.094 0.005 0.000 1.051 123 V CA 1.066 63.364 62.300 -0.002 0.000 1.048 123 V CB -0.594 31.238 31.823 0.015 0.000 0.666 123 V HN 0.136 nan 8.190 nan 0.000 0.456 124 L N 0.592 121.811 121.223 -0.007 0.000 2.083 124 L HA -0.148 4.194 4.340 0.003 0.000 0.209 124 L C 2.385 179.255 176.870 0.000 0.000 1.083 124 L CA 2.099 56.946 54.840 0.012 0.000 0.752 124 L CB -0.836 41.225 42.059 0.003 0.000 0.899 124 L HN 0.267 nan 8.230 nan 0.000 0.433 125 K N -0.405 119.946 120.400 -0.082 0.000 2.026 125 K HA -0.274 4.048 4.320 0.003 0.000 0.208 125 K C 2.156 178.739 176.600 -0.028 0.000 1.048 125 K CA 1.905 58.072 56.287 -0.199 0.000 0.929 125 K CB -0.223 32.048 32.500 -0.383 0.000 0.713 125 K HN 0.559 nan 8.250 nan 0.000 0.439 126 E N -0.169 120.023 120.200 -0.014 0.000 2.077 126 E HA -0.199 4.152 4.350 0.003 0.000 0.193 126 E C 1.749 178.378 176.600 0.048 0.000 0.989 126 E CA 1.068 57.487 56.400 0.031 0.000 0.800 126 E CB -0.123 29.587 29.700 0.017 0.000 0.746 126 E HN 0.431 nan 8.360 nan 0.000 0.452 127 A N 0.492 123.325 122.820 0.021 0.000 1.877 127 A HA -0.125 4.197 4.320 0.003 0.000 0.216 127 A C 2.402 179.973 177.584 -0.021 0.000 1.186 127 A CA 1.435 53.432 52.037 -0.067 0.000 0.620 127 A CB -0.657 18.299 19.000 -0.073 0.000 0.822 127 A HN 0.228 nan 8.150 nan 0.000 0.443 128 V N -0.223 119.768 119.914 0.129 0.000 2.407 128 V HA -0.226 3.896 4.120 0.003 0.000 0.248 128 V C 2.970 179.343 176.094 0.465 0.000 1.055 128 V CA 1.924 64.406 62.300 0.303 0.000 1.049 128 V CB -1.106 30.962 31.823 0.408 0.000 0.662 128 V HN 0.619 nan 8.190 nan 0.000 0.455 129 A N 0.250 123.283 122.820 0.355 0.000 1.898 129 A HA -0.109 4.212 4.320 0.003 0.000 0.214 129 A C 1.980 179.712 177.584 0.247 0.000 1.183 129 A CA 1.614 53.815 52.037 0.272 0.000 0.622 129 A CB -0.382 18.765 19.000 0.245 0.000 0.824 129 A HN 0.577 nan 8.150 nan 0.000 0.444 130 N N 0.202 119.001 118.700 0.165 0.000 2.356 130 N HA 0.065 4.807 4.740 0.003 0.000 0.178 130 N C 0.091 175.639 175.510 0.063 0.000 1.075 130 N CA 0.233 53.351 53.050 0.113 0.000 0.889 130 N CB -0.123 38.397 38.487 0.055 0.000 0.999 130 N HN 0.215 nan 8.380 nan 0.000 0.464 131 S N 0.961 116.790 115.700 0.215 0.000 2.642 131 S HA 0.137 4.609 4.470 0.003 0.000 0.308 131 S C 0.512 175.205 174.600 0.154 0.000 1.255 131 S CA -0.091 58.215 58.200 0.177 0.000 1.057 131 S CB 0.308 63.651 63.200 0.239 0.000 0.785 131 S HN 0.221 nan 8.310 nan 0.000 0.500 132 V N 0.430 120.399 119.914 0.092 0.000 3.206 132 V HA 1.038 5.160 4.120 0.003 0.000 0.305 132 V C 0.013 176.138 176.094 0.051 0.000 1.257 132 V CA -0.799 61.559 62.300 0.097 0.000 1.057 132 V CB 1.827 33.700 31.823 0.082 0.000 1.075 132 V HN 0.860 nan 8.190 nan 0.000 0.443 133 G N -0.017 108.837 108.800 0.091 0.000 2.448 133 G HA2 0.814 4.776 3.960 0.003 0.000 0.324 133 G HA3 0.814 4.776 3.960 0.003 0.000 0.324 133 G C -0.749 174.185 174.900 0.057 0.000 1.203 133 G CA -0.287 44.844 45.100 0.052 0.000 0.954 133 G HN 1.949 nan 8.290 nan 0.000 0.480 134 V N -1.207 118.713 119.914 0.010 0.000 3.078 134 V HA 0.684 4.806 4.120 0.003 0.000 0.311 134 V C -1.184 174.891 176.094 -0.031 0.000 1.138 134 V CA -1.276 61.032 62.300 0.013 0.000 1.007 134 V CB 2.228 34.056 31.823 0.008 0.000 1.045 134 V HN 0.577 nan 8.190 nan 0.000 0.432 135 D N 2.349 122.746 120.400 -0.004 0.000 2.374 135 D HA 0.583 5.225 4.640 0.003 0.000 0.240 135 D C 0.487 176.678 176.300 -0.182 0.000 1.229 135 D CA 0.394 54.376 54.000 -0.029 0.000 0.895 135 D CB 1.214 42.078 40.800 0.106 0.000 1.046 135 D HN 1.039 nan 8.370 nan 0.000 0.498 136 A N 4.457 127.015 122.820 -0.437 0.000 2.713 136 A HA 0.177 4.499 4.320 0.003 0.000 0.296 136 A C 1.388 178.576 177.584 -0.660 0.000 1.255 136 A CA -0.447 51.005 52.037 -0.976 0.000 0.955 136 A CB 0.040 18.059 19.000 -1.635 0.000 1.149 136 A HN 0.552 nan 8.150 nan 0.000 0.538 137 R N -0.093 120.148 120.500 -0.430 0.000 2.276 137 R HA 0.093 4.435 4.340 0.003 0.000 0.196 137 R C -0.211 175.956 176.300 -0.222 0.000 0.961 137 R CA 0.222 56.142 56.100 -0.301 0.000 1.024 137 R CB -0.037 30.057 30.300 -0.344 0.000 0.940 137 R HN 0.537 nan 8.270 nan 0.000 0.480 138 H N 1.077 120.208 119.070 0.102 0.000 2.610 138 H HA 0.096 4.653 4.556 0.003 0.000 0.336 138 H C -1.699 173.845 175.328 0.361 0.000 1.087 138 H CA -2.348 53.832 56.048 0.220 0.000 1.405 138 H CB 1.013 30.892 29.762 0.194 0.000 1.460 138 H HN -0.219 nan 8.280 nan 0.000 0.538 139 P HA -0.244 nan 4.420 nan 0.000 0.218 139 P C 1.659 179.280 177.300 0.536 0.000 1.152 139 P CA 2.323 65.756 63.100 0.556 0.000 0.857 139 P CB 0.208 32.103 31.700 0.324 0.000 0.787 140 S N -2.008 113.962 115.700 0.449 0.000 2.419 140 S HA -0.198 4.274 4.470 0.003 0.000 0.233 140 S C 1.864 176.739 174.600 0.457 0.000 1.016 140 S CA 0.761 59.226 58.200 0.442 0.000 0.974 140 S CB -1.700 61.763 63.200 0.438 0.000 0.786 140 S HN 0.069 nan 8.310 nan 0.000 0.492 141 F N 2.160 122.230 119.950 0.201 0.000 2.102 141 F HA 0.156 4.685 4.527 0.003 0.000 0.298 141 F C 0.787 176.630 175.800 0.073 0.000 1.105 141 F CA 0.261 58.154 58.000 -0.178 0.000 1.239 141 F CB -0.424 38.345 39.000 -0.386 0.000 0.991 141 F HN 0.093 nan 8.300 nan 0.000 0.474 148 Y N 2.699 122.929 120.300 -0.116 0.000 2.712 148 Y HA 0.044 4.596 4.550 0.003 0.000 0.333 148 Y C 1.255 176.985 175.900 -0.284 0.000 1.225 148 Y CA 0.951 58.916 58.100 -0.225 0.000 1.499 148 Y CB 0.527 38.701 38.460 -0.477 0.000 1.288 148 Y HN 0.058 nan 8.280 nan 0.000 0.575 149 R N 2.373 122.281 120.500 -0.988 0.000 2.444 149 R HA 0.210 4.552 4.340 0.003 0.000 0.201 149 R C -0.381 175.371 176.300 -0.914 0.000 0.861 149 R CA 0.741 56.381 56.100 -0.767 0.000 1.034 149 R CB 0.446 30.531 30.300 -0.358 0.000 1.347 149 R HN 0.699 nan 8.270 nan 0.000 0.659 150 S N -1.226 113.876 115.700 -0.997 0.000 2.661 150 S HA 0.668 5.140 4.470 0.003 0.000 0.268 150 S C 0.165 174.655 174.600 -0.183 0.000 1.162 150 S CA -0.298 57.604 58.200 -0.496 0.000 0.817 150 S CB 1.722 64.787 63.200 -0.225 0.000 1.141 150 S HN 0.448 nan 8.310 nan 0.000 0.477 151 G N -0.458 108.361 108.800 0.032 0.000 2.593 151 G HA2 -0.028 3.934 3.960 0.003 0.000 0.237 151 G HA3 -0.028 3.934 3.960 0.003 0.000 0.237 151 G C -0.795 174.269 174.900 0.274 0.000 1.312 151 G CA -0.311 44.865 45.100 0.126 0.000 0.896 151 G HN 1.735 nan 8.290 nan 0.000 0.574 152 V N 0.665 120.720 119.914 0.235 0.000 2.370 152 V HA 0.473 4.595 4.120 0.003 0.000 0.283 152 V C -0.008 176.263 176.094 0.294 0.000 1.023 152 V CA -0.489 61.953 62.300 0.237 0.000 0.857 152 V CB 1.382 33.290 31.823 0.142 0.000 0.985 152 V HN 0.828 nan 8.190 nan 0.000 0.443 153 Y N 6.289 126.670 120.300 0.135 0.000 2.537 153 Y HA 0.363 4.915 4.550 0.003 0.000 0.339 153 Y C -0.819 175.179 175.900 0.163 0.000 1.066 153 Y CA -0.254 57.909 58.100 0.105 0.000 1.357 153 Y CB 0.178 38.538 38.460 -0.167 0.000 1.175 153 Y HN 0.632 nan 8.280 nan 0.000 0.525 154 Y N 5.735 125.768 120.300 -0.444 0.000 2.354 154 Y HA 0.364 4.916 4.550 0.003 0.000 0.330 154 Y C -0.600 174.988 175.900 -0.520 0.000 1.011 154 Y CA -0.889 56.973 58.100 -0.396 0.000 1.099 154 Y CB 1.595 39.960 38.460 -0.159 0.000 1.179 154 Y HN 0.633 nan 8.280 nan 0.000 0.442 155 Q N 2.992 122.864 119.800 0.120 0.000 2.112 155 Q HA 0.301 4.643 4.340 0.003 0.000 0.222 155 Q C -1.024 175.092 176.000 0.193 0.000 0.798 155 Q CA -0.034 55.858 55.803 0.150 0.000 1.060 155 Q CB 0.433 29.282 28.738 0.186 0.000 1.184 155 Q HN 0.653 nan 8.270 nan 0.000 0.475 156 N N 0.660 119.453 118.700 0.155 0.000 2.521 156 N HA 0.218 4.960 4.740 0.003 0.000 0.236 156 N C -0.577 175.001 175.510 0.114 0.000 1.067 156 N CA -0.358 52.778 53.050 0.143 0.000 0.939 156 N CB 1.193 39.739 38.487 0.099 0.000 1.201 156 N HN 0.032 nan 8.380 nan 0.000 0.511 157 V N 0.716 120.719 119.914 0.148 0.000 2.775 157 V HA 0.360 4.482 4.120 0.003 0.000 0.299 157 V C 0.698 176.802 176.094 0.017 0.000 1.062 157 V CA -0.361 61.994 62.300 0.092 0.000 1.063 157 V CB 1.478 33.395 31.823 0.157 0.000 0.994 157 V HN 0.831 nan 8.190 nan 0.000 0.483 158 N N 1.059 119.752 118.700 -0.012 0.000 2.039 158 N HA 0.107 4.848 4.740 0.003 0.000 0.228 158 N C -0.460 175.064 175.510 0.024 0.000 1.369 158 N CA -0.109 52.923 53.050 -0.030 0.000 0.806 158 N CB -0.015 38.448 38.487 -0.040 0.000 1.190 158 N HN 0.920 nan 8.380 nan 0.000 0.506 159 H N 0.233 119.223 119.070 -0.133 0.000 2.840 159 H HA 0.646 5.204 4.556 0.003 0.000 0.340 159 H C -0.477 174.771 175.328 -0.132 0.000 1.004 159 H CA -0.318 55.637 56.048 -0.155 0.000 1.288 159 H CB 1.466 31.044 29.762 -0.307 0.000 1.607 159 H HN 0.211 nan 8.280 nan 0.000 0.522 160 G N 3.769 112.324 108.800 -0.409 0.000 2.355 160 G HA2 0.513 4.474 3.960 0.003 0.000 0.276 160 G HA3 0.513 4.474 3.960 0.003 0.000 0.276 160 G C -0.499 174.106 174.900 -0.492 0.000 1.198 160 G CA 0.237 45.143 45.100 -0.322 0.000 0.876 160 G HN 0.670 nan 8.290 nan 0.000 0.478 169 V N 5.555 125.527 119.914 0.097 0.000 2.389 169 V HA 0.259 4.381 4.120 0.003 0.000 0.264 169 V C 0.986 177.191 176.094 0.185 0.000 1.049 169 V CA 0.337 62.722 62.300 0.142 0.000 0.932 169 V CB 1.223 33.133 31.823 0.145 0.000 1.011 169 V HN 0.674 nan 8.190 nan 0.000 0.475 170 V N 2.163 122.215 119.914 0.231 0.000 3.483 170 V HA 0.817 4.939 4.120 0.003 0.000 0.301 170 V C 0.660 176.958 176.094 0.340 0.000 1.389 170 V CA 0.651 63.137 62.300 0.309 0.000 1.101 170 V CB -0.210 31.798 31.823 0.309 0.000 0.971 170 V HN 0.961 nan 8.190 nan 0.000 0.434 171 G N -0.070 108.872 108.800 0.236 0.000 2.317 171 G HA2 0.534 4.496 3.960 0.003 0.000 0.293 171 G HA3 0.534 4.496 3.960 0.003 0.000 0.293 171 G C -1.597 173.384 174.900 0.136 0.000 1.287 171 G CA -0.073 45.069 45.100 0.070 0.000 0.850 171 G HN 1.083 nan 8.290 nan 0.000 0.515 172 Y N -3.157 117.160 120.300 0.029 0.000 2.713 172 Y HA 0.802 5.354 4.550 0.002 0.000 0.335 172 Y C 0.581 176.480 175.900 -0.000 0.000 1.222 172 Y CA -0.424 57.691 58.100 0.025 0.000 1.061 172 Y CB 1.225 39.703 38.460 0.030 0.000 1.314 172 Y HN 1.855 nan 8.280 nan 0.000 0.453 173 G N 0.457 109.422 108.800 0.276 0.000 3.953 173 G HA2 0.105 4.067 3.960 0.003 0.000 0.175 173 G HA3 0.105 4.067 3.960 0.003 0.000 0.175 173 G C -0.812 174.160 174.900 0.121 0.000 0.875 173 G CA -0.097 45.096 45.100 0.156 0.000 0.908 173 G HN 0.648 nan 8.290 nan 0.000 0.367 174 K N 0.862 121.262 120.400 -0.001 0.000 2.615 174 K HA 0.466 4.788 4.320 0.003 0.000 0.249 174 K C -1.677 174.717 176.600 -0.343 0.000 0.977 174 K CA -0.674 55.391 56.287 -0.370 0.000 0.833 174 K CB 1.611 33.964 32.500 -0.246 0.000 1.208 174 K HN 0.132 nan 8.250 nan 0.000 0.443 175 N N 0.429 118.874 118.700 -0.425 0.000 2.478 175 N HA 0.292 5.034 4.740 0.003 0.000 0.275 175 N C -0.600 174.614 175.510 -0.495 0.000 1.221 175 N CA -0.443 52.313 53.050 -0.490 0.000 0.979 175 N CB 1.518 39.582 38.487 -0.704 0.000 1.202 175 N HN 0.489 nan 8.380 nan 0.000 0.564 176 S N -0.679 114.697 115.700 -0.541 0.000 2.499 176 S HA 0.389 4.861 4.470 0.003 0.000 0.238 176 S C -0.833 173.634 174.600 -0.223 0.000 1.205 176 S CA -0.834 57.063 58.200 -0.504 0.000 1.203 176 S CB -0.460 62.332 63.200 -0.680 0.000 0.954 176 S HN 0.391 nan 8.310 nan 0.000 0.484 189 H N 0.224 119.387 119.070 0.154 0.000 2.524 189 H HA -0.017 4.540 4.556 0.003 0.000 0.282 189 H C 2.168 177.587 175.328 0.153 0.000 1.016 189 H CA 1.171 57.302 56.048 0.138 0.000 1.270 189 H CB 0.347 30.162 29.762 0.088 0.000 1.394 189 H HN 0.477 nan 8.280 nan 0.000 0.568 190 N N 0.697 119.557 118.700 0.267 0.000 2.409 190 N HA -0.121 4.621 4.740 0.003 0.000 0.179 190 N C 0.340 175.993 175.510 0.238 0.000 1.032 190 N CA -0.101 53.075 53.050 0.210 0.000 0.898 190 N CB -0.014 38.577 38.487 0.173 0.000 0.971 190 N HN 0.078 nan 8.380 nan 0.000 0.441 191 F N 1.542 121.605 119.950 0.188 0.000 2.443 191 F HA 0.378 4.907 4.527 0.003 0.000 0.353 191 F C 1.374 177.265 175.800 0.151 0.000 1.101 191 F CA 0.508 58.631 58.000 0.205 0.000 1.226 191 F CB 0.573 39.750 39.000 0.294 0.000 1.140 191 F HN 0.233 nan 8.300 nan 0.000 0.557 192 G N 5.233 113.502 108.800 -0.886 0.000 2.652 192 G HA2 -0.335 3.626 3.960 0.003 0.000 0.318 192 G HA3 -0.335 3.626 3.960 0.003 0.000 0.318 192 G C -0.198 174.597 174.900 -0.175 0.000 1.295 192 G CA 0.497 45.239 45.100 -0.597 0.000 0.999 192 G HN 0.813 nan 8.290 nan 0.000 0.548 193 E N 1.523 121.737 120.200 0.024 0.000 1.924 193 E HA 0.384 4.736 4.350 0.003 0.000 0.261 193 E C 0.267 176.998 176.600 0.219 0.000 1.088 193 E CA 0.124 56.581 56.400 0.095 0.000 0.909 193 E CB 0.546 30.320 29.700 0.125 0.000 1.112 193 E HN 0.479 nan 8.360 nan 0.000 0.425 194 E N 1.287 121.604 120.200 0.194 0.000 2.476 194 E HA -0.257 4.095 4.350 0.003 0.000 0.251 194 E C 0.701 177.529 176.600 0.380 0.000 1.130 194 E CA 1.155 57.734 56.400 0.298 0.000 0.736 194 E CB -1.556 28.311 29.700 0.279 0.000 1.298 194 E HN 0.978 nan 8.360 nan 0.000 0.400 195 G N -2.576 106.396 108.800 0.288 0.000 2.194 195 G HA2 -0.342 3.620 3.960 0.003 0.000 0.236 195 G HA3 -0.342 3.620 3.960 0.003 0.000 0.236 195 G C -0.038 174.899 174.900 0.063 0.000 0.987 195 G CA 0.123 45.330 45.100 0.178 0.000 0.635 195 G HN 0.280 nan 8.290 nan 0.000 0.520 196 Y N -0.376 120.049 120.300 0.208 0.000 2.496 196 Y HA 0.808 5.359 4.550 0.003 0.000 0.331 196 Y C 0.456 176.444 175.900 0.147 0.000 1.140 196 Y CA -0.921 57.276 58.100 0.162 0.000 1.166 196 Y CB 1.745 40.268 38.460 0.105 0.000 1.249 196 Y HN 0.258 nan 8.280 nan 0.000 0.479 197 I N 1.695 122.384 120.570 0.198 0.000 2.607 197 I HA 0.440 4.612 4.170 0.003 0.000 0.290 197 I C -1.291 174.753 176.117 -0.122 0.000 1.129 197 I CA -0.818 60.377 61.300 -0.176 0.000 1.042 197 I CB 1.247 38.911 38.000 -0.560 0.000 1.242 197 I HN 0.596 nan 8.210 nan 0.000 0.421 198 R N 7.975 128.408 120.500 -0.112 0.000 2.196 198 R HA 0.528 4.870 4.340 0.003 0.000 0.340 198 R C -0.937 175.362 176.300 -0.003 0.000 1.043 198 R CA -0.326 55.791 56.100 0.029 0.000 0.883 198 R CB 1.090 31.470 30.300 0.134 0.000 1.078 198 R HN 0.574 nan 8.270 nan 0.000 0.462 199 M N 1.911 121.545 119.600 0.056 0.000 2.404 199 M HA 0.342 4.824 4.480 0.003 0.000 0.338 199 M C 0.262 176.650 176.300 0.146 0.000 1.150 199 M CA -0.785 54.597 55.300 0.138 0.000 1.016 199 M CB 2.022 34.716 32.600 0.156 0.000 1.672 199 M HN 0.582 nan 8.290 nan 0.000 0.448 200 A N 3.079 126.003 122.820 0.174 0.000 2.584 200 A HA 0.116 4.438 4.320 0.003 0.000 0.239 200 A C -0.013 177.638 177.584 0.111 0.000 1.043 200 A CA 0.511 52.638 52.037 0.149 0.000 0.756 200 A CB -0.019 19.121 19.000 0.233 0.000 0.963 200 A HN 0.904 nan 8.150 nan 0.000 0.511 201 R N 2.631 123.175 120.500 0.073 0.000 2.637 201 R HA 0.389 4.731 4.340 0.003 0.000 0.291 201 R C -0.545 175.764 176.300 0.015 0.000 0.963 201 R CA -0.559 55.566 56.100 0.041 0.000 0.901 201 R CB 0.526 30.847 30.300 0.035 0.000 1.160 201 R HN 0.839 nan 8.270 nan 0.000 0.457 202 N N 2.325 121.025 118.700 -0.001 0.000 2.726 202 N HA -0.231 4.511 4.740 0.003 0.000 0.253 202 N C -0.694 174.816 175.510 -0.001 0.000 1.059 202 N CA 1.270 54.313 53.050 -0.012 0.000 0.701 202 N CB -1.027 37.444 38.487 -0.027 0.000 0.899 202 N HN 0.882 nan 8.380 nan 0.000 0.548 203 A N -2.558 120.201 122.820 -0.102 0.000 4.501 203 A HA -0.097 4.225 4.320 0.003 0.000 0.156 203 A C 1.626 178.992 177.584 -0.363 0.000 1.206 203 A CA 0.739 52.679 52.037 -0.161 0.000 1.621 203 A CB -1.539 17.370 19.000 -0.151 0.000 0.647 203 A HN 0.345 nan 8.150 nan 0.000 0.641 204 S N -0.921 114.507 115.700 -0.453 0.000 2.348 204 S HA 0.093 4.565 4.470 0.003 0.000 0.221 204 S C 0.457 174.560 174.600 -0.829 0.000 1.033 204 S CA 1.861 59.497 58.200 -0.940 0.000 1.010 204 S CB -0.254 62.661 63.200 -0.475 0.000 0.891 204 S HN 0.770 nan 8.310 nan 0.000 0.442 205 F N 1.637 121.591 119.950 0.007 0.000 2.622 205 F HA 0.427 4.956 4.527 0.003 0.000 0.338 205 F C -2.947 172.909 175.800 0.093 0.000 1.334 205 F CA -2.151 55.907 58.000 0.097 0.000 1.179 205 F CB 1.108 40.191 39.000 0.139 0.000 1.471 205 F HN -0.028 nan 8.300 nan 0.000 0.576 206 P HA 0.531 nan 4.420 nan 0.000 0.286 206 P C -0.458 176.993 177.300 0.252 0.000 1.261 206 P CA -0.356 62.861 63.100 0.195 0.000 0.821 206 P CB 2.008 33.789 31.700 0.135 0.000 1.013 216 P HA 0.514 nan 4.420 nan 0.000 0.285 216 P C -1.340 175.844 177.300 -0.193 0.000 1.285 216 P CA -0.266 62.471 63.100 -0.606 0.000 0.854 216 P CB 2.787 33.922 31.700 -0.942 0.000 1.180 217 E N -0.009 120.102 120.200 -0.147 0.000 2.367 217 E HA 0.534 4.886 4.350 0.003 0.000 0.273 217 E C -0.423 176.148 176.600 -0.049 0.000 0.903 217 E CA -0.783 55.587 56.400 -0.049 0.000 0.764 217 E CB 2.097 31.790 29.700 -0.013 0.000 1.252 217 E HN 0.354 nan 8.360 nan 0.000 0.446 218 I N 0.000 120.554 120.570 -0.026 0.000 2.984 218 I HA 0.000 4.172 4.170 0.003 0.000 0.288 218 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 218 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494