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 1ucb_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LVQPGGSLKV ScVTSGFTFS DYYMYWVRQT PEKRLEWVAY DATA SEQUENCE IQGGDITDYP DTVKGRFTIS RDNAKNSLYL QLKSEDTAMY YcARGLDDGF DATA SEQUENCE AYWGQGTLVT VSVASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPQ DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KRVXXEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 V N 3.948 123.804 119.914 -0.096 0.000 2.458 2 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 2 V C -0.912 175.150 176.094 -0.053 0.000 1.009 2 V CA 0.719 62.956 62.300 -0.106 0.000 1.091 2 V CB -0.310 31.203 31.823 -0.516 0.000 0.960 2 V HN 0.627 nan 8.190 nan 0.000 0.476 3 N N 5.998 124.724 118.700 0.043 0.000 2.269 3 N HA 0.696 5.436 4.740 -0.000 0.000 0.304 3 N C -1.387 174.176 175.510 0.088 0.000 1.072 3 N CA -0.709 52.371 53.050 0.051 0.000 0.802 3 N CB 1.946 40.447 38.487 0.023 0.000 1.348 3 N HN 0.611 nan 8.380 nan 0.000 0.484 4 L N 2.149 123.425 121.223 0.088 0.000 2.471 4 L HA 0.449 4.789 4.340 -0.000 0.000 0.263 4 L C -1.028 175.882 176.870 0.066 0.000 0.985 4 L CA -1.033 53.856 54.840 0.082 0.000 0.868 4 L CB 1.309 43.430 42.059 0.103 0.000 1.203 4 L HN 0.309 nan 8.230 nan 0.000 0.429 5 V N -0.318 119.615 119.914 0.032 0.000 2.328 5 V HA 0.525 4.645 4.120 -0.000 0.000 0.278 5 V C -0.071 176.048 176.094 0.041 0.000 1.021 5 V CA -0.741 61.581 62.300 0.037 0.000 0.838 5 V CB 1.164 32.998 31.823 0.018 0.000 0.999 5 V HN 0.591 nan 8.190 nan 0.000 0.447 6 E N 3.268 123.514 120.200 0.077 0.000 2.318 6 E HA 0.796 5.146 4.350 -0.000 0.000 0.265 6 E C 0.201 176.860 176.600 0.099 0.000 1.069 6 E CA -0.004 56.473 56.400 0.128 0.000 0.893 6 E CB 1.605 31.416 29.700 0.186 0.000 1.076 6 E HN 1.136 nan 8.360 nan 0.000 0.414 7 S N -0.932 114.837 115.700 0.114 0.000 2.615 7 S HA 0.626 5.096 4.470 -0.000 0.000 0.268 7 S C 0.449 175.074 174.600 0.042 0.000 1.146 7 S CA -0.479 57.757 58.200 0.060 0.000 0.818 7 S CB 1.207 64.430 63.200 0.038 0.000 1.111 7 S HN 1.018 nan 8.310 nan 0.000 0.465 8 G N -0.377 108.426 108.800 0.005 0.000 2.194 8 G HA2 0.069 4.029 3.960 -0.000 0.000 0.236 8 G HA3 0.069 4.029 3.960 -0.000 0.000 0.236 8 G C 0.686 175.549 174.900 -0.061 0.000 0.987 8 G CA 0.145 45.228 45.100 -0.028 0.000 0.635 8 G HN 1.718 nan 8.290 nan 0.000 0.520 9 G N -0.026 108.746 108.800 -0.046 0.000 2.483 9 G HA2 0.716 4.676 3.960 -0.000 0.000 0.248 9 G HA3 0.716 4.676 3.960 -0.000 0.000 0.248 9 G C 0.517 175.386 174.900 -0.052 0.000 1.248 9 G CA 0.773 45.839 45.100 -0.056 0.000 0.838 9 G HN 1.542 nan 8.290 nan 0.000 0.566 10 G N -0.238 108.529 108.800 -0.055 0.000 2.494 10 G HA2 0.487 4.447 3.960 -0.000 0.000 0.308 10 G HA3 0.487 4.447 3.960 -0.000 0.000 0.308 10 G C -1.681 173.196 174.900 -0.039 0.000 1.263 10 G CA -0.787 44.282 45.100 -0.052 0.000 0.840 10 G HN 1.008 nan 8.290 nan 0.000 0.479 11 L N 1.228 122.434 121.223 -0.030 0.000 2.276 11 L HA 0.734 5.074 4.340 -0.000 0.000 0.286 11 L C 0.152 177.033 176.870 0.019 0.000 1.061 11 L CA -0.708 54.137 54.840 0.008 0.000 0.807 11 L CB 1.141 43.221 42.059 0.034 0.000 1.177 11 L HN 0.895 nan 8.230 nan 0.000 0.429 12 V N 2.271 122.204 119.914 0.032 0.000 2.876 12 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 12 V C -0.402 175.719 176.094 0.044 0.000 1.085 12 V CA -0.922 61.388 62.300 0.017 0.000 0.945 12 V CB 1.551 33.364 31.823 -0.017 0.000 1.017 12 V HN 0.801 nan 8.190 nan 0.000 0.428 13 Q N 2.211 122.031 119.800 0.034 0.000 2.306 13 Q HA 0.400 4.740 4.340 -0.000 0.000 0.241 13 Q C -2.504 173.515 176.000 0.031 0.000 0.948 13 Q CA -1.717 54.110 55.803 0.040 0.000 0.886 13 Q CB 1.181 29.936 28.738 0.028 0.000 1.227 13 Q HN 0.546 nan 8.270 nan 0.000 0.457 14 P HA -0.082 nan 4.420 nan 0.000 0.261 14 P C 0.423 177.736 177.300 0.022 0.000 1.183 14 P CA 1.231 64.352 63.100 0.034 0.000 0.761 14 P CB 0.271 31.990 31.700 0.033 0.000 0.785 15 G N 1.963 110.776 108.800 0.022 0.000 2.213 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.236 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.236 15 G C 0.656 175.556 174.900 -0.000 0.000 0.991 15 G CA -0.193 44.914 45.100 0.012 0.000 0.629 15 G HN 0.867 nan 8.290 nan 0.000 0.517 16 G N -0.287 108.510 108.800 -0.005 0.000 2.588 16 G HA2 0.585 4.545 3.960 -0.000 0.000 0.278 16 G HA3 0.585 4.545 3.960 -0.000 0.000 0.278 16 G C 0.061 174.932 174.900 -0.048 0.000 1.307 16 G CA 0.779 45.865 45.100 -0.024 0.000 1.016 16 G HN 0.945 nan 8.290 nan 0.000 0.503 17 S N -1.487 114.170 115.700 -0.071 0.000 2.599 17 S HA 0.740 5.210 4.470 -0.000 0.000 0.294 17 S C -1.237 173.278 174.600 -0.143 0.000 1.094 17 S CA -0.401 57.730 58.200 -0.114 0.000 0.931 17 S CB 1.856 64.995 63.200 -0.102 0.000 1.093 17 S HN 0.620 nan 8.310 nan 0.000 0.488 18 L N 1.680 122.777 121.223 -0.209 0.000 2.612 18 L HA 0.593 4.933 4.340 -0.000 0.000 0.256 18 L C -1.715 174.989 176.870 -0.278 0.000 0.949 18 L CA -0.295 54.413 54.840 -0.220 0.000 0.867 18 L CB 1.963 43.880 42.059 -0.237 0.000 1.417 18 L HN 0.683 nan 8.230 nan 0.000 0.414 19 K N 3.151 123.419 120.400 -0.221 0.000 2.579 19 K HA 0.700 5.020 4.320 -0.000 0.000 0.250 19 K C -1.215 175.289 176.600 -0.160 0.000 0.952 19 K CA -0.669 55.492 56.287 -0.210 0.000 0.857 19 K CB 1.429 33.845 32.500 -0.140 0.000 1.123 19 K HN 0.558 nan 8.250 nan 0.000 0.433 20 V N 1.038 120.796 119.914 -0.260 0.000 2.644 20 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 20 V C -0.212 175.893 176.094 0.019 0.000 1.053 20 V CA -0.397 61.800 62.300 -0.171 0.000 0.987 20 V CB 1.362 32.982 31.823 -0.338 0.000 1.006 20 V HN 0.780 nan 8.190 nan 0.000 0.472 21 S N 2.691 118.490 115.700 0.164 0.000 2.599 21 S HA 0.715 5.185 4.470 -0.000 0.000 0.294 21 S C -0.631 174.110 174.600 0.236 0.000 1.094 21 S CA -0.549 57.767 58.200 0.194 0.000 0.931 21 S CB 1.503 64.771 63.200 0.113 0.000 1.093 21 S HN 1.682 nan 8.310 nan 0.000 0.488 22 c N 2.789 121.448 118.600 0.099 0.000 2.478 22 c HA 0.697 5.267 4.570 -0.000 0.000 0.334 22 c C -0.878 173.127 174.090 -0.143 0.000 1.106 22 c CA -0.236 56.094 56.329 0.002 0.000 1.363 22 c CB -0.568 41.874 42.510 -0.114 0.000 1.941 22 c HN 0.794 nan 8.230 nan 0.000 0.436 23 V N 6.582 126.420 119.914 -0.128 0.000 2.407 23 V HA 0.624 4.744 4.120 -0.000 0.000 0.278 23 V C 0.914 176.906 176.094 -0.170 0.000 1.037 23 V CA 0.061 62.240 62.300 -0.202 0.000 0.900 23 V CB 1.591 33.329 31.823 -0.142 0.000 0.983 23 V HN 0.966 nan 8.190 nan 0.000 0.459 24 T N 1.440 115.828 114.554 -0.276 0.000 2.937 24 T HA 0.907 5.257 4.350 -0.000 0.000 0.283 24 T C -0.215 174.332 174.700 -0.255 0.000 1.012 24 T CA -0.189 61.812 62.100 -0.164 0.000 0.997 24 T CB 1.982 70.809 68.868 -0.067 0.000 1.136 24 T HN 1.136 nan 8.240 nan 0.000 0.551 25 S N -1.848 113.729 115.700 -0.205 0.000 2.622 25 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 25 S C 0.514 175.059 174.600 -0.091 0.000 1.112 25 S CA -0.247 57.822 58.200 -0.218 0.000 0.837 25 S CB 0.648 63.776 63.200 -0.120 0.000 1.082 25 S HN 2.475 nan 8.310 nan 0.000 0.456 26 G N 0.243 108.989 108.800 -0.091 0.000 2.143 26 G HA2 0.062 4.022 3.960 -0.000 0.000 0.249 26 G HA3 0.062 4.022 3.960 -0.000 0.000 0.249 26 G C -0.191 174.783 174.900 0.123 0.000 0.981 26 G CA 0.733 45.841 45.100 0.013 0.000 0.665 26 G HN 2.183 nan 8.290 nan 0.000 0.528 27 F N -2.846 117.064 119.950 -0.067 0.000 2.769 27 F HA 0.623 5.150 4.527 -0.000 0.000 0.313 27 F C -0.311 175.527 175.800 0.063 0.000 1.146 27 F CA -0.836 57.139 58.000 -0.042 0.000 0.934 27 F CB 0.367 39.246 39.000 -0.202 0.000 1.283 27 F HN 0.068 nan 8.300 nan 0.000 0.443 28 T N 3.706 118.403 114.554 0.239 0.000 2.855 28 T HA 0.100 4.450 4.350 -0.000 0.000 0.290 28 T C 0.810 175.703 174.700 0.323 0.000 0.941 28 T CA -0.040 62.165 62.100 0.175 0.000 1.030 28 T CB -0.324 68.675 68.868 0.218 0.000 0.935 28 T HN 0.588 nan 8.240 nan 0.000 0.564 29 F N 3.516 123.346 119.950 -0.201 0.000 2.082 29 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 29 F C 2.331 178.263 175.800 0.220 0.000 1.091 29 F CA 1.927 59.924 58.000 -0.006 0.000 1.230 29 F CB -0.634 38.262 39.000 -0.172 0.000 0.983 29 F HN 0.490 nan 8.300 nan 0.000 0.485 30 S N -0.392 115.391 115.700 0.138 0.000 2.465 30 S HA -0.179 4.291 4.470 -0.000 0.000 0.241 30 S C 1.403 175.999 174.600 -0.008 0.000 1.000 30 S CA 1.238 59.447 58.200 0.015 0.000 0.964 30 S CB -0.375 62.858 63.200 0.055 0.000 0.763 30 S HN 0.473 nan 8.310 nan 0.000 0.512 31 D N -0.343 120.099 120.400 0.071 0.000 2.305 31 D HA 0.126 4.766 4.640 -0.000 0.000 0.206 31 D C -0.180 175.904 176.300 -0.360 0.000 0.974 31 D CA 0.590 54.504 54.000 -0.144 0.000 0.871 31 D CB 0.163 40.823 40.800 -0.232 0.000 0.947 31 D HN 0.381 nan 8.370 nan 0.000 0.516 32 Y N -0.749 119.564 120.300 0.022 0.000 2.496 32 Y HA 0.339 4.889 4.550 0.000 0.000 0.331 32 Y C -0.072 175.791 175.900 -0.061 0.000 1.140 32 Y CA -1.123 56.984 58.100 0.012 0.000 1.166 32 Y CB 0.607 39.073 38.460 0.010 0.000 1.249 32 Y HN -0.215 nan 8.280 nan 0.000 0.479 33 Y N 2.181 122.439 120.300 -0.071 0.000 2.319 33 Y HA 0.293 4.843 4.550 -0.000 0.000 0.328 33 Y C -0.028 175.618 175.900 -0.424 0.000 1.133 33 Y CA -0.394 57.549 58.100 -0.263 0.000 1.265 33 Y CB 0.643 38.910 38.460 -0.321 0.000 1.218 33 Y HN 0.384 nan 8.280 nan 0.000 0.508 34 M N 3.825 123.183 119.600 -0.403 0.000 2.654 34 M HA 0.418 4.898 4.480 -0.000 0.000 0.310 34 M C -1.299 174.683 176.300 -0.530 0.000 1.211 34 M CA -0.986 54.105 55.300 -0.348 0.000 0.947 34 M CB 1.556 34.077 32.600 -0.132 0.000 1.647 34 M HN 0.563 nan 8.290 nan 0.000 0.481 35 Y N -1.437 118.922 120.300 0.098 0.000 2.588 35 Y HA 0.524 5.074 4.550 0.000 0.000 0.343 35 Y C -1.400 174.444 175.900 -0.094 0.000 1.065 35 Y CA -0.856 57.373 58.100 0.215 0.000 1.038 35 Y CB 1.638 40.379 38.460 0.470 0.000 1.297 35 Y HN 0.639 nan 8.280 nan 0.000 0.467 36 W N 1.305 122.792 121.300 0.310 0.000 2.683 36 W HA 0.773 5.433 4.660 -0.000 0.000 0.329 36 W C -1.448 175.118 176.519 0.079 0.000 1.037 36 W CA -0.637 56.820 57.345 0.187 0.000 1.232 36 W CB 1.942 31.525 29.460 0.206 0.000 1.390 36 W HN 0.215 nan 8.180 nan 0.000 0.465 37 V N 3.823 123.889 119.914 0.253 0.000 3.001 37 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 37 V C -0.352 175.894 176.094 0.254 0.000 1.099 37 V CA -1.341 61.017 62.300 0.096 0.000 0.989 37 V CB 2.259 33.917 31.823 -0.273 0.000 1.040 37 V HN 0.560 nan 8.190 nan 0.000 0.434 38 R N 1.933 122.506 120.500 0.122 0.000 2.771 38 R HA 0.749 5.089 4.340 -0.000 0.000 0.274 38 R C -1.299 175.032 176.300 0.052 0.000 0.987 38 R CA -0.893 55.177 56.100 -0.050 0.000 0.908 38 R CB 2.220 32.169 30.300 -0.586 0.000 1.213 38 R HN 0.639 nan 8.270 nan 0.000 0.468 39 Q N 2.083 121.923 119.800 0.067 0.000 2.327 39 Q HA 0.251 4.591 4.340 -0.000 0.000 0.270 39 Q C -0.741 175.273 176.000 0.024 0.000 1.022 39 Q CA -0.664 55.198 55.803 0.098 0.000 0.773 39 Q CB 1.983 30.848 28.738 0.211 0.000 1.251 39 Q HN 0.826 nan 8.270 nan 0.000 0.457 40 T N 0.779 115.346 114.554 0.021 0.000 2.766 40 T HA 0.267 4.617 4.350 -0.000 0.000 0.295 40 T C -1.856 172.870 174.700 0.044 0.000 1.024 40 T CA -1.260 60.855 62.100 0.025 0.000 1.018 40 T CB 0.559 69.445 68.868 0.031 0.000 1.002 40 T HN 0.413 nan 8.240 nan 0.000 0.532 41 P HA -0.031 nan 4.420 nan 0.000 0.219 41 P C 0.839 178.173 177.300 0.056 0.000 1.146 41 P CA 0.895 64.032 63.100 0.062 0.000 0.808 41 P CB -0.029 31.720 31.700 0.081 0.000 0.779 42 E N -0.590 119.640 120.200 0.051 0.000 2.512 42 E HA -0.006 4.344 4.350 -0.000 0.000 0.195 42 E C 0.263 176.887 176.600 0.040 0.000 1.083 42 E CA 0.201 56.628 56.400 0.045 0.000 0.873 42 E CB -0.555 29.171 29.700 0.042 0.000 0.897 42 E HN -0.013 nan 8.360 nan 0.000 0.514 43 K N -0.054 120.371 120.400 0.042 0.000 3.192 43 K HA -0.214 4.106 4.320 -0.000 0.000 0.278 43 K C -0.478 176.143 176.600 0.035 0.000 1.164 43 K CA 0.488 56.797 56.287 0.037 0.000 0.816 43 K CB -1.780 30.736 32.500 0.027 0.000 1.256 43 K HN 0.241 nan 8.250 nan 0.000 0.497 44 R N 0.065 120.590 120.500 0.041 0.000 2.457 44 R HA 0.465 4.805 4.340 -0.000 0.000 0.284 44 R C 0.044 176.377 176.300 0.056 0.000 1.024 44 R CA -0.934 55.192 56.100 0.044 0.000 1.025 44 R CB 0.713 31.039 30.300 0.044 0.000 1.063 44 R HN -0.103 nan 8.270 nan 0.000 0.493 45 L N 1.933 123.195 121.223 0.066 0.000 2.325 45 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 45 L C -0.425 176.510 176.870 0.108 0.000 1.023 45 L CA -0.023 54.872 54.840 0.092 0.000 0.811 45 L CB 1.711 43.828 42.059 0.095 0.000 1.249 45 L HN 0.606 nan 8.230 nan 0.000 0.431 46 E N 1.830 122.100 120.200 0.116 0.000 2.321 46 E HA 0.140 4.490 4.350 -0.000 0.000 0.278 46 E C -1.896 174.808 176.600 0.174 0.000 0.902 46 E CA -0.712 55.775 56.400 0.145 0.000 0.758 46 E CB 2.039 31.793 29.700 0.089 0.000 1.213 46 E HN 0.511 nan 8.360 nan 0.000 0.426 47 W N 4.462 125.818 121.300 0.095 0.000 2.287 47 W HA 0.304 4.964 4.660 -0.000 0.000 0.313 47 W C 0.281 176.921 176.519 0.201 0.000 1.267 47 W CA -0.286 57.136 57.345 0.128 0.000 1.201 47 W CB 0.897 30.503 29.460 0.245 0.000 1.196 47 W HN 0.345 nan 8.180 nan 0.000 0.536 48 V N 2.826 122.411 119.914 -0.549 0.000 3.604 48 V HA 0.731 4.851 4.120 -0.000 0.000 0.277 48 V C 0.300 176.023 176.094 -0.618 0.000 1.399 48 V CA 0.303 62.322 62.300 -0.467 0.000 1.034 48 V CB -0.833 31.023 31.823 0.055 0.000 0.824 48 V HN 1.159 nan 8.190 nan 0.000 0.439 49 A N 0.431 122.733 122.820 -0.864 0.000 2.571 49 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 49 A C -1.435 176.337 177.584 0.314 0.000 1.005 49 A CA -0.171 51.628 52.037 -0.397 0.000 0.682 49 A CB 0.610 19.573 19.000 -0.062 0.000 1.292 49 A HN 1.503 nan 8.150 nan 0.000 0.420 50 Y N 0.021 120.513 120.300 0.321 0.000 2.609 50 Y HA 0.918 5.468 4.550 -0.000 0.000 0.342 50 Y C -0.504 175.419 175.900 0.038 0.000 1.058 50 Y CA -1.082 57.232 58.100 0.357 0.000 1.055 50 Y CB 1.057 39.947 38.460 0.716 0.000 1.292 50 Y HN 1.139 nan 8.280 nan 0.000 0.476 51 I N -0.036 120.645 120.570 0.186 0.000 3.848 51 I HA 0.170 4.340 4.170 -0.000 0.000 0.280 51 I C 0.214 175.934 176.117 -0.662 0.000 1.127 51 I CA -0.865 60.370 61.300 -0.107 0.000 1.295 51 I CB 1.693 39.651 38.000 -0.070 0.000 1.270 51 I HN 0.797 nan 8.210 nan 0.000 0.418 52 Q N 0.712 120.238 119.800 -0.456 0.000 2.324 52 Q HA 0.168 4.508 4.340 -0.000 0.000 0.207 52 Q C 1.371 177.264 176.000 -0.179 0.000 0.928 52 Q CA 1.350 56.997 55.803 -0.260 0.000 0.890 52 Q CB -0.252 28.405 28.738 -0.136 0.000 1.001 52 Q HN 0.805 nan 8.270 nan 0.000 0.517 53 G N 0.535 109.257 108.800 -0.129 0.000 2.920 53 G HA2 0.265 4.225 3.960 -0.000 0.000 0.208 53 G HA3 0.265 4.225 3.960 -0.000 0.000 0.208 53 G C 1.026 175.893 174.900 -0.056 0.000 1.159 53 G CA 0.270 45.330 45.100 -0.066 0.000 0.784 53 G HN 0.663 nan 8.290 nan 0.000 0.535 54 G N 1.009 109.750 108.800 -0.097 0.000 2.189 54 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 54 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 54 G C 0.888 175.770 174.900 -0.030 0.000 0.975 54 G CA 1.119 46.187 45.100 -0.053 0.000 0.644 54 G HN 0.688 nan 8.290 nan 0.000 0.537 55 D N -0.424 119.955 120.400 -0.035 0.000 2.194 55 D HA 0.194 4.834 4.640 -0.000 0.000 0.204 55 D C 1.214 177.523 176.300 0.014 0.000 0.964 55 D CA 0.654 54.653 54.000 -0.001 0.000 0.846 55 D CB 0.223 41.028 40.800 0.008 0.000 0.962 55 D HN 0.523 nan 8.370 nan 0.000 0.490 56 I N 0.688 121.258 120.570 0.001 0.000 2.441 56 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 56 I C -0.404 175.724 176.117 0.019 0.000 0.994 56 I CA -0.699 60.637 61.300 0.061 0.000 1.144 56 I CB 2.045 40.155 38.000 0.184 0.000 1.314 56 I HN 0.020 nan 8.210 nan 0.000 0.445 57 T N 0.543 115.082 114.554 -0.026 0.000 2.883 57 T HA 0.677 5.027 4.350 -0.000 0.000 0.301 57 T C -1.316 173.141 174.700 -0.406 0.000 1.158 57 T CA -0.816 61.153 62.100 -0.218 0.000 1.007 57 T CB 2.774 71.575 68.868 -0.111 0.000 1.186 57 T HN 0.490 nan 8.240 nan 0.000 0.499 58 D N -0.558 119.355 120.400 -0.811 0.000 2.706 58 D HA 0.544 5.184 4.640 -0.000 0.000 0.227 58 D C -1.979 173.933 176.300 -0.647 0.000 1.233 58 D CA -0.261 53.395 54.000 -0.573 0.000 0.768 58 D CB 1.573 41.973 40.800 -0.666 0.000 1.490 58 D HN 0.627 nan 8.370 nan 0.000 0.458 59 Y N 0.193 120.495 120.300 0.002 0.000 2.625 59 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 59 Y C -1.989 173.891 175.900 -0.033 0.000 1.123 59 Y CA -1.556 56.422 58.100 -0.204 0.000 1.046 59 Y CB 1.412 39.770 38.460 -0.170 0.000 1.299 59 Y HN 0.080 nan 8.280 nan 0.000 0.464 60 P HA 0.091 nan 4.420 nan 0.000 0.275 60 P C -0.239 177.113 177.300 0.086 0.000 1.266 60 P CA -0.041 63.164 63.100 0.175 0.000 0.793 60 P CB 1.317 33.085 31.700 0.114 0.000 1.074 61 D N -0.623 119.825 120.400 0.081 0.000 2.347 61 D HA -0.065 4.575 4.640 -0.000 0.000 0.215 61 D C 1.542 177.824 176.300 -0.030 0.000 0.976 61 D CA 1.344 55.361 54.000 0.029 0.000 0.884 61 D CB -0.013 40.814 40.800 0.045 0.000 0.915 61 D HN 0.507 nan 8.370 nan 0.000 0.526 62 T N -2.008 112.518 114.554 -0.047 0.000 3.023 62 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 62 T C 1.793 176.358 174.700 -0.224 0.000 1.093 62 T CA 0.324 62.365 62.100 -0.097 0.000 1.129 62 T CB 0.335 69.159 68.868 -0.073 0.000 0.899 62 T HN -0.071 nan 8.240 nan 0.000 0.491 63 V N -0.242 119.502 119.914 -0.283 0.000 3.548 63 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 63 V C 0.667 176.508 176.094 -0.421 0.000 1.446 63 V CA -0.541 61.429 62.300 -0.550 0.000 1.023 63 V CB 0.427 31.831 31.823 -0.700 0.000 0.820 63 V HN 0.338 nan 8.190 nan 0.000 0.438 64 K N 0.722 120.984 120.400 -0.231 0.000 2.436 64 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 64 K C 1.170 177.644 176.600 -0.210 0.000 1.044 64 K CA 1.306 57.464 56.287 -0.215 0.000 1.028 64 K CB 0.305 32.784 32.500 -0.035 0.000 0.919 64 K HN 0.341 nan 8.250 nan 0.000 0.474 65 G N 4.198 112.838 108.800 -0.267 0.000 2.313 65 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 65 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 65 G C 0.980 175.803 174.900 -0.130 0.000 1.023 65 G CA 0.198 45.202 45.100 -0.160 0.000 0.626 65 G HN 0.647 nan 8.290 nan 0.000 0.503 66 R N -0.788 119.643 120.500 -0.116 0.000 2.146 66 R HA 0.379 4.719 4.340 -0.000 0.000 0.206 66 R C 0.391 176.826 176.300 0.225 0.000 1.049 66 R CA 0.395 56.526 56.100 0.052 0.000 1.029 66 R CB 0.149 30.515 30.300 0.109 0.000 0.949 66 R HN 0.269 nan 8.270 nan 0.000 0.471 67 F N 1.091 120.862 119.950 -0.299 0.000 2.397 67 F HA 0.369 4.896 4.527 -0.000 0.000 0.331 67 F C 0.305 175.876 175.800 -0.382 0.000 1.090 67 F CA -0.925 56.902 58.000 -0.289 0.000 1.065 67 F CB 1.674 40.548 39.000 -0.211 0.000 1.184 67 F HN -0.271 nan 8.300 nan 0.000 0.499 68 T N 4.038 118.590 114.554 -0.003 0.000 2.937 68 T HA 0.453 4.803 4.350 -0.000 0.000 0.297 68 T C -0.700 174.114 174.700 0.190 0.000 0.991 68 T CA -0.413 61.744 62.100 0.094 0.000 0.990 68 T CB 1.571 70.448 68.868 0.015 0.000 0.991 68 T HN 0.509 nan 8.240 nan 0.000 0.440 69 I N 3.524 124.313 120.570 0.366 0.000 2.385 69 I HA 0.693 4.863 4.170 -0.000 0.000 0.294 69 I C -0.178 176.083 176.117 0.239 0.000 0.988 69 I CA 0.048 61.517 61.300 0.282 0.000 1.265 69 I CB 0.784 38.953 38.000 0.283 0.000 1.388 69 I HN 0.802 nan 8.210 nan 0.000 0.480 70 S N 6.742 122.616 115.700 0.290 0.000 2.607 70 S HA 0.765 5.235 4.470 -0.000 0.000 0.273 70 S C -0.979 173.854 174.600 0.389 0.000 1.148 70 S CA -1.085 57.286 58.200 0.286 0.000 0.833 70 S CB 2.045 65.387 63.200 0.237 0.000 1.130 70 S HN 0.867 nan 8.310 nan 0.000 0.470 71 R N -0.180 120.525 120.500 0.343 0.000 2.707 71 R HA 0.657 4.997 4.340 -0.000 0.000 0.272 71 R C -2.178 174.347 176.300 0.375 0.000 1.011 71 R CA -0.725 55.605 56.100 0.383 0.000 0.893 71 R CB 1.608 32.082 30.300 0.290 0.000 1.233 71 R HN 0.590 nan 8.270 nan 0.000 0.464 72 D N 1.596 122.230 120.400 0.390 0.000 2.432 72 D HA 0.165 4.805 4.640 -0.000 0.000 0.265 72 D C -0.222 176.234 176.300 0.261 0.000 1.160 72 D CA -0.422 53.749 54.000 0.285 0.000 0.911 72 D CB 0.889 41.862 40.800 0.288 0.000 1.052 72 D HN 0.518 nan 8.370 nan 0.000 0.508 73 N N 1.571 120.451 118.700 0.300 0.000 2.258 73 N HA -0.183 4.557 4.740 -0.000 0.000 0.187 73 N C 1.523 177.141 175.510 0.179 0.000 1.012 73 N CA 1.032 54.279 53.050 0.329 0.000 0.870 73 N CB 0.209 38.811 38.487 0.191 0.000 0.977 73 N HN 0.505 nan 8.380 nan 0.000 0.434 74 A N 0.776 123.659 122.820 0.105 0.000 1.898 74 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 74 A C 1.966 179.551 177.584 0.001 0.000 1.183 74 A CA 1.017 53.082 52.037 0.048 0.000 0.622 74 A CB -0.062 18.964 19.000 0.044 0.000 0.824 74 A HN 0.164 nan 8.150 nan 0.000 0.444 75 K N -0.866 119.527 120.400 -0.010 0.000 2.404 75 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 75 K C -0.240 176.228 176.600 -0.220 0.000 1.023 75 K CA 0.161 56.405 56.287 -0.072 0.000 1.094 75 K CB 0.122 32.614 32.500 -0.013 0.000 0.841 75 K HN 0.388 nan 8.250 nan 0.000 0.523 76 N N 0.895 119.400 118.700 -0.324 0.000 2.725 76 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 76 N C -1.387 173.417 175.510 -1.178 0.000 1.103 76 N CA 0.844 53.398 53.050 -0.828 0.000 0.707 76 N CB -1.111 37.046 38.487 -0.550 0.000 1.043 76 N HN 0.037 nan 8.380 nan 0.000 0.553 77 S N -0.396 114.806 115.700 -0.831 0.000 2.568 77 S HA 0.766 5.236 4.470 -0.000 0.000 0.302 77 S C -0.485 173.848 174.600 -0.446 0.000 1.082 77 S CA -0.769 57.035 58.200 -0.660 0.000 1.009 77 S CB 2.616 65.500 63.200 -0.527 0.000 1.069 77 S HN 0.273 nan 8.310 nan 0.000 0.500 78 L N 2.266 123.287 121.223 -0.336 0.000 2.362 78 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 78 L C -1.972 174.852 176.870 -0.077 0.000 1.002 78 L CA -0.318 54.546 54.840 0.040 0.000 0.818 78 L CB 1.022 43.224 42.059 0.238 0.000 1.298 78 L HN 0.686 nan 8.230 nan 0.000 0.420 79 Y N 4.206 124.754 120.300 0.413 0.000 2.602 79 Y HA 0.749 5.299 4.550 0.000 0.000 0.342 79 Y C -0.980 174.976 175.900 0.094 0.000 1.029 79 Y CA -0.958 57.290 58.100 0.246 0.000 1.080 79 Y CB 1.989 40.503 38.460 0.091 0.000 1.284 79 Y HN 0.500 nan 8.280 nan 0.000 0.485 80 L N 2.561 123.705 121.223 -0.132 0.000 2.573 80 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 80 L C -1.014 175.594 176.870 -0.436 0.000 0.997 80 L CA -0.472 54.076 54.840 -0.487 0.000 0.890 80 L CB 1.157 42.429 42.059 -1.311 0.000 1.179 80 L HN 0.686 nan 8.230 nan 0.000 0.439 81 Q N 4.066 123.701 119.800 -0.275 0.000 2.306 81 Q HA 0.839 5.179 4.340 -0.000 0.000 0.241 81 Q C -1.703 174.029 176.000 -0.447 0.000 0.948 81 Q CA 0.076 55.702 55.803 -0.295 0.000 0.886 81 Q CB 1.268 29.901 28.738 -0.175 0.000 1.227 81 Q HN 0.707 nan 8.270 nan 0.000 0.457 82 L N 2.288 123.561 121.223 0.083 0.000 2.735 82 L HA 0.427 4.767 4.340 -0.000 0.000 0.258 82 L C -1.050 175.873 176.870 0.087 0.000 0.920 82 L CA -0.670 54.235 54.840 0.108 0.000 0.958 82 L CB 2.101 44.190 42.059 0.050 0.000 1.499 82 L HN 0.673 nan 8.230 nan 0.000 0.441 83 K N 0.507 120.970 120.400 0.106 0.000 2.306 83 K HA 0.560 4.880 4.320 -0.000 0.000 0.236 83 K C 0.497 177.152 176.600 0.092 0.000 1.013 83 K CA -0.893 55.441 56.287 0.078 0.000 0.857 83 K CB 1.963 34.499 32.500 0.060 0.000 1.214 83 K HN 0.439 nan 8.250 nan 0.000 0.449 84 S N 1.115 116.861 115.700 0.076 0.000 2.383 84 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 84 S C 1.372 176.029 174.600 0.096 0.000 1.030 84 S CA 1.550 59.801 58.200 0.086 0.000 1.002 84 S CB -0.250 62.992 63.200 0.069 0.000 0.829 84 S HN 0.543 nan 8.310 nan 0.000 0.467 85 E N 1.509 121.758 120.200 0.081 0.000 2.267 85 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 85 E C 1.235 177.900 176.600 0.108 0.000 0.998 85 E CA 0.816 57.262 56.400 0.077 0.000 0.830 85 E CB -0.238 29.492 29.700 0.050 0.000 0.751 85 E HN 0.464 nan 8.360 nan 0.000 0.491 86 D N 0.122 120.616 120.400 0.156 0.000 2.363 86 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 86 D C -0.084 176.390 176.300 0.289 0.000 0.994 86 D CA 0.476 54.637 54.000 0.268 0.000 0.890 86 D CB -0.000 41.019 40.800 0.365 0.000 0.906 86 D HN 0.075 nan 8.370 nan 0.000 0.530 87 T N 1.756 116.427 114.554 0.194 0.000 2.765 87 T HA 0.352 4.702 4.350 -0.000 0.000 0.284 87 T C 0.225 175.009 174.700 0.139 0.000 0.946 87 T CA 0.021 62.228 62.100 0.179 0.000 1.185 87 T CB 0.579 69.534 68.868 0.144 0.000 0.887 87 T HN 0.114 nan 8.240 nan 0.000 0.532 88 A N 3.985 126.897 122.820 0.153 0.000 2.540 88 A HA 0.724 5.044 4.320 -0.000 0.000 0.291 88 A C -1.081 176.494 177.584 -0.015 0.000 1.083 88 A CA -1.047 50.980 52.037 -0.016 0.000 0.650 88 A CB 1.116 19.982 19.000 -0.223 0.000 1.292 88 A HN 0.657 nan 8.150 nan 0.000 0.435 89 M N 1.150 120.698 119.600 -0.087 0.000 2.108 89 M HA 0.621 5.101 4.480 -0.000 0.000 0.354 89 M C -1.909 174.267 176.300 -0.207 0.000 1.229 89 M CA 0.051 55.294 55.300 -0.095 0.000 1.081 89 M CB -0.204 32.325 32.600 -0.118 0.000 1.606 89 M HN 0.457 nan 8.290 nan 0.000 0.467 90 Y N 5.039 125.297 120.300 -0.071 0.000 2.328 90 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 90 Y C -1.143 174.824 175.900 0.111 0.000 1.008 90 Y CA -0.054 58.122 58.100 0.127 0.000 1.129 90 Y CB 0.746 39.311 38.460 0.174 0.000 1.185 90 Y HN 0.565 nan 8.280 nan 0.000 0.476 91 Y N 1.632 122.211 120.300 0.464 0.000 2.446 91 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 91 Y C 0.051 175.947 175.900 -0.007 0.000 1.055 91 Y CA -1.317 56.949 58.100 0.276 0.000 1.101 91 Y CB 1.436 40.086 38.460 0.317 0.000 1.221 91 Y HN 0.685 nan 8.280 nan 0.000 0.460 92 c N 0.749 119.256 118.600 -0.154 0.000 2.411 92 c HA 1.029 5.599 4.570 -0.000 0.000 0.330 92 c C -0.172 173.761 174.090 -0.262 0.000 1.224 92 c CA -0.711 55.238 56.329 -0.633 0.000 1.770 92 c CB 0.157 42.048 42.510 -1.033 0.000 2.297 92 c HN 1.023 nan 8.230 nan 0.000 0.507 93 A N 2.906 125.587 122.820 -0.232 0.000 2.594 93 A HA 1.016 5.336 4.320 -0.000 0.000 0.291 93 A C -0.733 176.915 177.584 0.107 0.000 1.105 93 A CA -0.901 51.040 52.037 -0.161 0.000 0.694 93 A CB 1.513 20.157 19.000 -0.594 0.000 1.291 93 A HN 1.277 nan 8.150 nan 0.000 0.410 94 R N 0.227 120.789 120.500 0.102 0.000 2.795 94 R HA 0.713 5.053 4.340 -0.000 0.000 0.275 94 R C 0.341 176.746 176.300 0.174 0.000 0.981 94 R CA 0.034 56.220 56.100 0.143 0.000 0.917 94 R CB 1.255 31.456 30.300 -0.166 0.000 1.202 94 R HN 1.214 nan 8.270 nan 0.000 0.469 95 G N 1.113 110.095 108.800 0.303 0.000 2.583 95 G HA2 0.327 4.287 3.960 -0.000 0.000 0.275 95 G HA3 0.327 4.287 3.960 -0.000 0.000 0.275 95 G C -1.144 173.832 174.900 0.128 0.000 1.342 95 G CA -0.520 44.695 45.100 0.192 0.000 1.030 95 G HN 0.496 nan 8.290 nan 0.000 0.520 96 L N -0.737 120.530 121.223 0.074 0.000 2.491 96 L HA 0.371 4.711 4.340 -0.000 0.000 0.267 96 L C 0.759 177.665 176.870 0.061 0.000 0.971 96 L CA -0.509 54.378 54.840 0.078 0.000 0.857 96 L CB 1.578 43.612 42.059 -0.042 0.000 1.226 96 L HN 0.593 nan 8.230 nan 0.000 0.408 97 D N 1.764 122.235 120.400 0.118 0.000 2.191 97 D HA -0.253 4.387 4.640 -0.000 0.000 0.195 97 D C 0.950 177.236 176.300 -0.023 0.000 1.003 97 D CA 1.917 55.929 54.000 0.020 0.000 0.867 97 D CB 0.312 41.126 40.800 0.022 0.000 0.926 97 D HN 0.760 nan 8.370 nan 0.000 0.450 98 D N 0.049 120.441 120.400 -0.013 0.000 2.117 98 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 98 D C 0.876 177.138 176.300 -0.064 0.000 0.987 98 D CA 1.447 55.427 54.000 -0.034 0.000 0.829 98 D CB 0.344 41.128 40.800 -0.026 0.000 0.961 98 D HN 0.321 nan 8.370 nan 0.000 0.460 99 G N 0.068 108.819 108.800 -0.082 0.000 2.823 99 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.235 99 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.235 99 G C -0.368 174.442 174.900 -0.150 0.000 3.696 99 G CA -0.627 44.403 45.100 -0.118 0.000 0.652 99 G HN 0.008 nan 8.290 nan 0.000 0.431 100 F N 0.632 120.376 119.950 -0.344 0.000 2.046 100 F HA 0.065 4.592 4.527 -0.000 0.000 0.247 100 F C 1.884 177.611 175.800 -0.121 0.000 1.172 100 F CA 0.789 58.568 58.000 -0.368 0.000 0.743 100 F CB -0.906 37.798 39.000 -0.493 0.000 0.966 100 F HN 0.530 nan 8.300 nan 0.000 0.513 101 A N 0.396 123.154 122.820 -0.103 0.000 1.970 101 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 101 A C 0.200 177.516 177.584 -0.447 0.000 1.170 101 A CA 0.839 52.703 52.037 -0.289 0.000 0.645 101 A CB -0.157 18.554 19.000 -0.483 0.000 0.816 101 A HN 0.407 nan 8.150 nan 0.000 0.447 102 Y N -2.259 118.086 120.300 0.074 0.000 2.376 102 Y HA 0.515 5.065 4.550 -0.000 0.000 0.340 102 Y C -0.917 175.044 175.900 0.102 0.000 0.965 102 Y CA -1.249 56.914 58.100 0.105 0.000 1.078 102 Y CB 1.061 39.483 38.460 -0.063 0.000 1.193 102 Y HN 0.281 nan 8.280 nan 0.000 0.452 103 W N 0.998 122.380 121.300 0.136 0.000 2.781 103 W HA 0.734 5.394 4.660 0.000 0.000 0.345 103 W C 0.387 176.984 176.519 0.131 0.000 1.085 103 W CA -1.207 56.190 57.345 0.087 0.000 1.198 103 W CB 1.474 30.910 29.460 -0.039 0.000 1.423 103 W HN 0.686 nan 8.180 nan 0.000 0.532 104 G N 0.474 109.522 108.800 0.413 0.000 2.525 104 G HA2 0.352 4.312 3.960 -0.000 0.000 0.287 104 G HA3 0.352 4.312 3.960 -0.000 0.000 0.287 104 G C 0.179 175.324 174.900 0.408 0.000 1.350 104 G CA -0.420 44.867 45.100 0.312 0.000 1.039 104 G HN 0.468 nan 8.290 nan 0.000 0.513 105 Q N -1.002 118.957 119.800 0.266 0.000 2.378 105 Q HA 0.379 4.719 4.340 -0.000 0.000 0.205 105 Q C 1.081 177.191 176.000 0.183 0.000 0.954 105 Q CA 0.367 56.311 55.803 0.236 0.000 0.901 105 Q CB -0.313 28.503 28.738 0.130 0.000 0.981 105 Q HN 1.580 nan 8.270 nan 0.000 0.483 106 G N -0.694 108.128 108.800 0.036 0.000 2.785 106 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 106 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 106 G C -0.864 173.959 174.900 -0.130 0.000 1.155 106 G CA -0.340 44.523 45.100 -0.395 0.000 0.760 106 G HN 0.282 nan 8.290 nan 0.000 0.624 107 T N 1.599 116.116 114.554 -0.062 0.000 2.840 107 T HA 0.537 4.887 4.350 -0.000 0.000 0.287 107 T C -0.134 174.602 174.700 0.061 0.000 0.991 107 T CA -0.510 61.608 62.100 0.029 0.000 0.964 107 T CB 0.986 69.905 68.868 0.085 0.000 0.954 107 T HN 1.355 nan 8.240 nan 0.000 0.438 108 L N 6.910 128.151 121.223 0.031 0.000 2.319 108 L HA 0.617 4.957 4.340 -0.000 0.000 0.280 108 L C -0.816 176.097 176.870 0.071 0.000 1.099 108 L CA 0.155 55.029 54.840 0.057 0.000 0.828 108 L CB 0.773 42.840 42.059 0.015 0.000 1.150 108 L HN 0.436 nan 8.230 nan 0.000 0.442 109 V N 4.522 124.524 119.914 0.146 0.000 2.409 109 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 109 V C -0.117 176.045 176.094 0.113 0.000 1.020 109 V CA -0.505 61.852 62.300 0.095 0.000 0.848 109 V CB 1.752 33.615 31.823 0.067 0.000 0.990 109 V HN 0.864 nan 8.190 nan 0.000 0.430 110 T N 4.432 119.023 114.554 0.062 0.000 2.772 110 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 110 T C -0.304 174.458 174.700 0.103 0.000 0.994 110 T CA -0.422 61.729 62.100 0.086 0.000 0.951 110 T CB 1.465 70.345 68.868 0.020 0.000 0.933 110 T HN 0.300 nan 8.240 nan 0.000 0.447 111 V N 3.350 123.342 119.914 0.129 0.000 2.318 111 V HA 0.683 4.803 4.120 -0.000 0.000 0.271 111 V C 0.214 176.392 176.094 0.141 0.000 1.030 111 V CA -0.322 62.046 62.300 0.114 0.000 0.844 111 V CB 0.767 32.651 31.823 0.102 0.000 1.015 111 V HN 0.935 nan 8.190 nan 0.000 0.460 112 S N 2.798 118.592 115.700 0.158 0.000 2.607 112 S HA 0.534 5.004 4.470 -0.000 0.000 0.273 112 S C 0.509 175.174 174.600 0.109 0.000 1.148 112 S CA 0.032 58.329 58.200 0.162 0.000 0.833 112 S CB 2.294 65.689 63.200 0.325 0.000 1.130 112 S HN 0.752 nan 8.310 nan 0.000 0.470 113 V N 0.733 120.676 119.914 0.047 0.000 3.506 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.263 113 V C 0.941 177.033 176.094 -0.003 0.000 1.203 113 V CA 0.751 63.063 62.300 0.019 0.000 1.133 113 V CB -0.891 30.929 31.823 -0.006 0.000 0.802 113 V HN 0.865 nan 8.190 nan 0.000 0.459 114 A N 1.762 124.551 122.820 -0.052 0.000 2.346 114 A HA 0.664 4.984 4.320 -0.000 0.000 0.252 114 A C 0.669 178.282 177.584 0.047 0.000 1.089 114 A CA 0.460 52.408 52.037 -0.147 0.000 0.797 114 A CB 0.232 18.887 19.000 -0.576 0.000 1.047 114 A HN 0.921 nan 8.150 nan 0.000 0.494 115 S N -0.060 115.670 115.700 0.051 0.000 2.651 115 S HA 0.569 5.039 4.470 -0.000 0.000 0.291 115 S C 0.070 174.848 174.600 0.296 0.000 1.141 115 S CA -0.488 57.806 58.200 0.156 0.000 1.027 115 S CB 0.963 64.212 63.200 0.081 0.000 1.043 115 S HN 0.677 nan 8.310 nan 0.000 0.530 116 T N 2.325 117.030 114.554 0.252 0.000 2.902 116 T HA 0.235 4.585 4.350 -0.000 0.000 0.301 116 T C -0.094 174.749 174.700 0.239 0.000 1.012 116 T CA 0.237 62.490 62.100 0.255 0.000 1.151 116 T CB -0.086 68.860 68.868 0.130 0.000 0.946 116 T HN 0.595 nan 8.240 nan 0.000 0.542 117 K N 1.892 122.482 120.400 0.316 0.000 2.468 117 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 117 K C -0.007 176.779 176.600 0.311 0.000 0.932 117 K CA -0.752 55.688 56.287 0.255 0.000 0.794 117 K CB 1.685 34.315 32.500 0.217 0.000 1.241 117 K HN 0.727 nan 8.250 nan 0.000 0.428 118 G N 3.632 112.568 108.800 0.225 0.000 2.444 118 G HA2 0.398 4.358 3.960 -0.000 0.000 0.268 118 G HA3 0.398 4.358 3.960 -0.000 0.000 0.268 118 G C -2.503 172.467 174.900 0.117 0.000 1.203 118 G CA -1.034 44.196 45.100 0.216 0.000 0.835 118 G HN 0.414 nan 8.290 nan 0.000 0.543 119 P HA 0.347 nan 4.420 nan 0.000 0.281 119 P C -0.558 176.693 177.300 -0.082 0.000 1.264 119 P CA -0.521 62.580 63.100 0.002 0.000 0.824 119 P CB 1.797 33.418 31.700 -0.132 0.000 1.092 120 S N -0.075 115.546 115.700 -0.133 0.000 2.489 120 S HA 0.420 4.890 4.470 -0.000 0.000 0.291 120 S C -0.154 174.085 174.600 -0.602 0.000 1.151 120 S CA -0.619 57.358 58.200 -0.373 0.000 1.082 120 S CB 0.881 63.847 63.200 -0.391 0.000 1.019 120 S HN 0.203 nan 8.310 nan 0.000 0.492 121 V N 4.249 123.782 119.914 -0.634 0.000 2.357 121 V HA 0.508 4.628 4.120 -0.000 0.000 0.284 121 V C -1.103 174.649 176.094 -0.571 0.000 1.018 121 V CA -0.530 61.479 62.300 -0.485 0.000 0.841 121 V CB 0.275 31.939 31.823 -0.265 0.000 0.991 121 V HN 0.725 nan 8.190 nan 0.000 0.437 122 F N 6.282 126.244 119.950 0.020 0.000 2.480 122 F HA 0.655 5.182 4.527 -0.000 0.000 0.329 122 F C -2.084 173.742 175.800 0.044 0.000 1.091 122 F CA -2.908 55.109 58.000 0.030 0.000 0.972 122 F CB 1.852 40.872 39.000 0.033 0.000 1.150 122 F HN 0.280 nan 8.300 nan 0.000 0.467 123 P HA 0.271 nan 4.420 nan 0.000 0.282 123 P C -0.913 176.492 177.300 0.175 0.000 1.249 123 P CA -0.277 62.931 63.100 0.181 0.000 0.806 123 P CB 1.636 33.427 31.700 0.152 0.000 0.984 124 L N 2.120 123.447 121.223 0.174 0.000 2.417 124 L HA 0.393 4.733 4.340 -0.000 0.000 0.258 124 L C 0.864 177.801 176.870 0.110 0.000 1.088 124 L CA -0.816 54.102 54.840 0.130 0.000 0.975 124 L CB 0.478 42.616 42.059 0.132 0.000 1.341 124 L HN 0.392 nan 8.230 nan 0.000 0.431 125 A N 4.940 127.816 122.820 0.094 0.000 2.488 125 A HA 0.415 4.735 4.320 -0.000 0.000 0.249 125 A C -2.064 175.551 177.584 0.051 0.000 1.083 125 A CA -0.873 51.212 52.037 0.080 0.000 0.768 125 A CB -0.366 18.678 19.000 0.074 0.000 1.017 125 A HN 0.366 nan 8.150 nan 0.000 0.496 126 P HA 0.197 nan 4.420 nan 0.000 0.271 126 P C -0.215 177.099 177.300 0.023 0.000 1.216 126 P CA 0.204 63.315 63.100 0.019 0.000 0.771 126 P CB 1.073 32.779 31.700 0.010 0.000 0.864 127 S N 0.690 116.398 115.700 0.014 0.000 2.794 127 S HA 0.349 4.819 4.470 -0.000 0.000 0.299 127 S C 1.140 175.745 174.600 0.008 0.000 1.179 127 S CA -0.193 58.015 58.200 0.014 0.000 0.838 127 S CB 0.619 63.827 63.200 0.014 0.000 1.206 127 S HN 0.330 nan 8.310 nan 0.000 0.523 128 S N 0.503 116.208 115.700 0.008 0.000 2.474 128 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 128 S C 1.246 175.847 174.600 0.002 0.000 0.997 128 S CA 0.294 58.497 58.200 0.005 0.000 0.949 128 S CB -0.440 62.763 63.200 0.006 0.000 0.766 128 S HN 0.586 nan 8.310 nan 0.000 0.517 129 K N 1.960 122.361 120.400 0.002 0.000 2.305 129 K HA 0.187 4.507 4.320 -0.000 0.000 0.199 129 K C 1.321 177.919 176.600 -0.002 0.000 1.047 129 K CA 0.565 56.852 56.287 -0.000 0.000 0.976 129 K CB -0.236 32.264 32.500 -0.000 0.000 0.765 129 K HN 0.624 nan 8.250 nan 0.000 0.474 134 S N 2.113 117.808 115.700 -0.008 0.000 2.659 134 S HA 0.786 5.256 4.470 -0.000 0.000 0.312 134 S C 0.861 175.458 174.600 -0.005 0.000 1.114 134 S CA 0.165 58.362 58.200 -0.005 0.000 1.063 134 S CB 1.466 64.663 63.200 -0.005 0.000 0.996 134 S HN 1.471 nan 8.310 nan 0.000 0.478 135 G N 3.230 112.029 108.800 -0.003 0.000 2.550 135 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.277 135 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.277 135 G C 0.678 175.577 174.900 -0.002 0.000 1.190 135 G CA -0.038 45.061 45.100 -0.002 0.000 0.971 135 G HN 1.278 nan 8.290 nan 0.000 0.559 136 G N -0.141 108.657 108.800 -0.002 0.000 3.383 136 G HA2 0.474 4.434 3.960 -0.000 0.000 0.251 136 G HA3 0.474 4.434 3.960 -0.000 0.000 0.251 136 G C 0.306 175.202 174.900 -0.006 0.000 1.203 136 G CA 1.343 46.443 45.100 -0.001 0.000 0.852 136 G HN 0.889 nan 8.290 nan 0.000 0.531 137 T N 0.673 115.220 114.554 -0.011 0.000 2.812 137 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 137 T C -0.218 174.465 174.700 -0.028 0.000 0.990 137 T CA -0.176 61.911 62.100 -0.022 0.000 0.960 137 T CB 1.798 70.653 68.868 -0.021 0.000 0.948 137 T HN 0.294 nan 8.240 nan 0.000 0.438 138 A N 2.387 125.180 122.820 -0.046 0.000 2.337 138 A HA 0.961 5.281 4.320 -0.000 0.000 0.331 138 A C -0.425 177.106 177.584 -0.087 0.000 1.137 138 A CA -0.841 51.165 52.037 -0.052 0.000 0.807 138 A CB 1.166 20.139 19.000 -0.045 0.000 1.250 138 A HN 1.002 nan 8.150 nan 0.000 0.468 139 A N 0.779 123.555 122.820 -0.073 0.000 2.350 139 A HA 0.825 5.145 4.320 -0.000 0.000 0.324 139 A C -0.738 176.792 177.584 -0.090 0.000 1.118 139 A CA -0.441 51.543 52.037 -0.089 0.000 0.783 139 A CB 0.685 19.663 19.000 -0.038 0.000 1.236 139 A HN 1.986 nan 8.150 nan 0.000 0.457 140 L N -0.738 120.402 121.223 -0.138 0.000 2.568 140 L HA 1.076 5.416 4.340 -0.000 0.000 0.257 140 L C 0.008 176.853 176.870 -0.043 0.000 1.024 140 L CA 0.063 54.855 54.840 -0.080 0.000 0.854 140 L CB 1.380 43.367 42.059 -0.120 0.000 1.460 140 L HN 1.374 nan 8.230 nan 0.000 0.409 141 G N -1.332 107.571 108.800 0.171 0.000 2.500 141 G HA2 0.589 4.549 3.960 -0.000 0.000 0.299 141 G HA3 0.589 4.549 3.960 -0.000 0.000 0.299 141 G C -1.952 173.230 174.900 0.469 0.000 1.242 141 G CA -0.143 45.208 45.100 0.418 0.000 0.859 141 G HN 0.837 nan 8.290 nan 0.000 0.481 142 c N -0.766 118.062 118.600 0.380 0.000 2.880 142 c HA 0.689 5.259 4.570 -0.000 0.000 0.320 142 c C -1.106 173.087 174.090 0.172 0.000 1.176 142 c CA -0.547 55.900 56.329 0.198 0.000 1.390 142 c CB 1.048 43.573 42.510 0.025 0.000 1.846 142 c HN 0.785 nan 8.230 nan 0.000 0.478 143 L N 4.054 125.374 121.223 0.162 0.000 2.295 143 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 143 L C -0.539 176.404 176.870 0.121 0.000 1.018 143 L CA 0.054 55.002 54.840 0.180 0.000 0.841 143 L CB 1.132 43.346 42.059 0.257 0.000 1.218 143 L HN 0.517 nan 8.230 nan 0.000 0.424 144 V N 5.864 125.831 119.914 0.087 0.000 2.299 144 V HA 0.317 4.437 4.120 -0.000 0.000 0.255 144 V C 0.493 176.694 176.094 0.179 0.000 1.100 144 V CA -0.452 61.857 62.300 0.015 0.000 0.938 144 V CB 0.139 31.910 31.823 -0.087 0.000 1.139 144 V HN 0.680 nan 8.190 nan 0.000 0.490 145 K N 2.734 123.230 120.400 0.159 0.000 2.118 145 K HA 0.326 4.646 4.320 -0.000 0.000 0.254 145 K C -0.468 176.278 176.600 0.244 0.000 0.961 145 K CA -0.632 55.804 56.287 0.249 0.000 0.876 145 K CB 0.828 33.530 32.500 0.335 0.000 1.077 145 K HN 0.657 nan 8.250 nan 0.000 0.440 146 D N 2.180 122.700 120.400 0.201 0.000 3.205 146 D HA -0.237 4.403 4.640 -0.000 0.000 0.227 146 D C -1.228 175.189 176.300 0.194 0.000 1.171 146 D CA 1.256 55.334 54.000 0.131 0.000 0.929 146 D CB -1.205 39.665 40.800 0.116 0.000 0.900 146 D HN 0.481 nan 8.370 nan 0.000 0.404 147 Y N -1.033 119.313 120.300 0.076 0.000 2.588 147 Y HA 0.798 5.348 4.550 -0.000 0.000 0.343 147 Y C -1.408 174.648 175.900 0.260 0.000 1.065 147 Y CA -1.809 56.324 58.100 0.056 0.000 1.038 147 Y CB 1.586 39.901 38.460 -0.241 0.000 1.297 147 Y HN 0.012 nan 8.280 nan 0.000 0.467 148 F N 4.045 124.160 119.950 0.274 0.000 2.635 148 F HA 0.723 5.250 4.527 -0.000 0.000 0.314 148 F C -3.027 173.013 175.800 0.400 0.000 1.119 148 F CA -2.060 56.103 58.000 0.273 0.000 1.000 148 F CB 2.546 41.593 39.000 0.078 0.000 1.278 148 F HN 0.459 nan 8.300 nan 0.000 0.446 149 P HA 0.240 nan 4.420 nan 0.000 0.336 149 P C -1.157 176.195 177.300 0.087 0.000 1.288 149 P CA -0.316 62.337 63.100 -0.745 0.000 0.766 149 P CB 1.209 32.400 31.700 -0.848 0.000 1.461 150 Q N -0.161 119.635 119.800 -0.005 0.000 2.368 150 Q HA 0.364 4.704 4.340 -0.000 0.000 0.237 150 Q C -1.829 174.209 176.000 0.063 0.000 0.987 150 Q CA -0.920 54.900 55.803 0.027 0.000 0.896 150 Q CB 0.316 28.920 28.738 -0.223 0.000 1.241 150 Q HN 0.437 nan 8.270 nan 0.000 0.485 151 P HA 0.493 nan 4.420 nan 0.000 0.296 151 P C -1.233 176.133 177.300 0.110 0.000 1.297 151 P CA -0.631 62.520 63.100 0.084 0.000 0.947 151 P CB 1.766 33.475 31.700 0.014 0.000 1.366 152 V N -0.340 119.549 119.914 -0.042 0.000 2.864 152 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 152 V C 0.004 176.047 176.094 -0.086 0.000 1.073 152 V CA -0.484 61.724 62.300 -0.153 0.000 0.956 152 V CB 1.899 33.429 31.823 -0.489 0.000 1.023 152 V HN 0.837 nan 8.190 nan 0.000 0.435 153 T N 0.335 114.841 114.554 -0.080 0.000 2.840 153 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 153 T C -0.731 173.922 174.700 -0.079 0.000 0.991 153 T CA -0.530 61.538 62.100 -0.053 0.000 0.964 153 T CB 1.357 70.206 68.868 -0.032 0.000 0.954 153 T HN 0.338 nan 8.240 nan 0.000 0.438 163 S N -0.290 115.440 115.700 0.049 0.000 3.587 163 S HA -0.137 4.333 4.470 -0.000 0.000 0.337 163 S C 1.330 175.955 174.600 0.041 0.000 1.119 163 S CA 1.722 59.938 58.200 0.026 0.000 0.976 163 S CB -1.425 61.785 63.200 0.016 0.000 0.922 163 S HN 1.214 nan 8.310 nan 0.000 0.503 164 G N -0.517 108.326 108.800 0.071 0.000 2.199 164 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 164 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 164 G C 0.935 175.880 174.900 0.076 0.000 0.982 164 G CA 0.980 46.124 45.100 0.073 0.000 0.632 164 G HN 1.660 nan 8.290 nan 0.000 0.529 165 A N -0.619 122.249 122.820 0.081 0.000 1.898 165 A HA 0.462 4.782 4.320 -0.000 0.000 0.216 165 A C 1.397 179.032 177.584 0.084 0.000 1.181 165 A CA 1.704 53.782 52.037 0.069 0.000 0.620 165 A CB -0.070 18.966 19.000 0.061 0.000 0.819 165 A HN 1.307 nan 8.150 nan 0.000 0.442 166 L N 1.665 122.968 121.223 0.134 0.000 2.295 166 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 166 L C 1.120 178.048 176.870 0.096 0.000 1.079 166 L CA 1.007 55.923 54.840 0.127 0.000 0.830 166 L CB 0.731 42.910 42.059 0.201 0.000 1.200 166 L HN 0.375 nan 8.230 nan 0.000 0.438 167 T N -1.418 113.159 114.554 0.037 0.000 2.999 167 T HA 0.160 4.510 4.350 -0.000 0.000 0.247 167 T C 0.695 175.365 174.700 -0.051 0.000 1.012 167 T CA 0.421 62.527 62.100 0.011 0.000 1.048 167 T CB -0.182 68.694 68.868 0.013 0.000 1.020 167 T HN 0.562 nan 8.240 nan 0.000 0.478 168 S N 1.173 116.836 115.700 -0.061 0.000 2.523 168 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 168 S C 0.802 175.310 174.600 -0.153 0.000 1.281 168 S CA -0.123 58.019 58.200 -0.097 0.000 1.050 168 S CB 0.422 63.585 63.200 -0.063 0.000 0.937 168 S HN 1.458 nan 8.310 nan 0.000 0.492 172 H N 2.087 121.122 119.070 -0.058 0.000 2.761 172 H HA 0.338 4.894 4.556 -0.000 0.000 0.263 172 H C -0.207 175.088 175.328 -0.054 0.000 1.292 172 H CA -0.177 55.791 56.048 -0.134 0.000 1.540 172 H CB 1.885 31.541 29.762 -0.176 0.000 1.569 172 H HN 0.650 nan 8.280 nan 0.000 0.510 173 T N 3.640 118.238 114.554 0.073 0.000 2.727 173 T HA 0.304 4.654 4.350 -0.000 0.000 0.298 173 T C 0.181 174.922 174.700 0.068 0.000 0.942 173 T CA -0.382 61.817 62.100 0.166 0.000 0.997 173 T CB -0.467 68.504 68.868 0.172 0.000 0.917 173 T HN 0.102 nan 8.240 nan 0.000 0.487 174 F N 6.614 126.636 119.950 0.120 0.000 2.496 174 F HA 0.351 4.878 4.527 -0.000 0.000 0.344 174 F C -1.100 174.749 175.800 0.081 0.000 1.155 174 F CA -1.777 56.278 58.000 0.092 0.000 1.302 174 F CB 0.257 39.306 39.000 0.082 0.000 1.159 174 F HN 0.467 nan 8.300 nan 0.000 0.595 175 P HA 0.197 nan 4.420 nan 0.000 0.271 175 P C -1.029 176.377 177.300 0.176 0.000 1.218 175 P CA -0.396 62.796 63.100 0.154 0.000 0.780 175 P CB 0.741 32.510 31.700 0.114 0.000 0.901 176 A N 2.789 125.686 122.820 0.127 0.000 2.483 176 A HA 0.321 4.641 4.320 -0.000 0.000 0.238 176 A C 0.025 177.704 177.584 0.158 0.000 1.070 176 A CA -0.120 52.002 52.037 0.143 0.000 0.770 176 A CB -0.031 18.998 19.000 0.048 0.000 1.008 176 A HN 0.405 nan 8.150 nan 0.000 0.497 177 V N 2.903 122.936 119.914 0.199 0.000 2.495 177 V HA 0.320 4.440 4.120 -0.000 0.000 0.298 177 V C -0.392 175.838 176.094 0.227 0.000 1.031 177 V CA -0.582 61.828 62.300 0.185 0.000 0.871 177 V CB 1.549 33.438 31.823 0.111 0.000 0.988 177 V HN 0.817 nan 8.190 nan 0.000 0.432 178 L N 5.642 126.984 121.223 0.199 0.000 2.281 178 L HA 0.403 4.743 4.340 -0.000 0.000 0.285 178 L C 0.360 177.205 176.870 -0.042 0.000 1.074 178 L CA 0.658 55.495 54.840 -0.005 0.000 0.817 178 L CB 0.845 42.877 42.059 -0.044 0.000 1.168 178 L HN 0.715 nan 8.230 nan 0.000 0.434 179 Q N 2.209 121.955 119.800 -0.091 0.000 2.237 179 Q HA 0.443 4.783 4.340 -0.000 0.000 0.219 179 Q C 0.469 176.419 176.000 -0.083 0.000 0.999 179 Q CA -0.509 55.257 55.803 -0.062 0.000 0.959 179 Q CB 0.690 29.397 28.738 -0.051 0.000 1.173 179 Q HN 0.813 nan 8.270 nan 0.000 0.527 183 G N 1.444 110.129 108.800 -0.191 0.000 2.159 183 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 183 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 183 G C -0.142 174.526 174.900 -0.387 0.000 0.977 183 G CA 0.490 45.417 45.100 -0.287 0.000 0.652 183 G HN 0.728 nan 8.290 nan 0.000 0.531 184 L N -0.531 120.513 121.223 -0.299 0.000 2.334 184 L HA 0.732 5.072 4.340 -0.000 0.000 0.272 184 L C 0.554 177.194 176.870 -0.383 0.000 1.020 184 L CA -1.621 53.049 54.840 -0.284 0.000 0.812 184 L CB 0.998 42.981 42.059 -0.126 0.000 1.264 184 L HN 0.051 nan 8.230 nan 0.000 0.439 185 Y N 0.017 120.105 120.300 -0.353 0.000 2.334 185 Y HA 0.523 5.073 4.550 -0.000 0.000 0.325 185 Y C 0.509 176.108 175.900 -0.501 0.000 1.308 185 Y CA -0.346 57.439 58.100 -0.526 0.000 1.389 185 Y CB 1.595 39.519 38.460 -0.892 0.000 1.328 185 Y HN 0.427 nan 8.280 nan 0.000 0.532 186 S N 1.261 116.977 115.700 0.027 0.000 2.562 186 S HA 0.699 5.169 4.470 -0.000 0.000 0.274 186 S C -1.940 172.821 174.600 0.267 0.000 1.160 186 S CA -0.677 57.648 58.200 0.208 0.000 0.933 186 S CB 0.377 63.655 63.200 0.129 0.000 1.100 186 S HN 0.595 nan 8.310 nan 0.000 0.468 187 L N 1.494 122.909 121.223 0.319 0.000 2.403 187 L HA 1.000 5.340 4.340 -0.000 0.000 0.253 187 L C -0.794 176.195 176.870 0.198 0.000 1.045 187 L CA -0.421 54.565 54.840 0.245 0.000 0.845 187 L CB 1.587 43.800 42.059 0.258 0.000 1.447 187 L HN 0.423 nan 8.230 nan 0.000 0.411 188 S N 0.106 115.936 115.700 0.218 0.000 2.536 188 S HA 0.766 5.236 4.470 -0.000 0.000 0.287 188 S C -1.100 173.715 174.600 0.357 0.000 1.101 188 S CA -0.568 57.767 58.200 0.225 0.000 0.950 188 S CB 1.663 64.931 63.200 0.113 0.000 1.056 188 S HN 0.848 nan 8.310 nan 0.000 0.481 189 S N 2.062 117.974 115.700 0.353 0.000 2.478 189 S HA 0.775 5.245 4.470 -0.000 0.000 0.312 189 S C -1.109 173.787 174.600 0.495 0.000 1.094 189 S CA -0.430 58.039 58.200 0.449 0.000 1.081 189 S CB 0.611 64.093 63.200 0.470 0.000 1.007 189 S HN 0.475 nan 8.310 nan 0.000 0.475 190 V N 4.762 124.897 119.914 0.369 0.000 2.709 190 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 190 V C -0.631 175.406 176.094 -0.095 0.000 1.062 190 V CA -0.694 61.710 62.300 0.173 0.000 0.901 190 V CB 1.910 33.888 31.823 0.258 0.000 1.003 190 V HN 0.657 nan 8.190 nan 0.000 0.425 191 V N 4.171 123.846 119.914 -0.399 0.000 2.709 191 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 191 V C -0.030 175.833 176.094 -0.384 0.000 1.062 191 V CA -0.188 61.796 62.300 -0.526 0.000 0.901 191 V CB 2.728 33.953 31.823 -0.998 0.000 1.003 191 V HN 1.051 nan 8.190 nan 0.000 0.425 192 T N 4.508 118.911 114.554 -0.253 0.000 2.767 192 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 192 T C -0.347 174.227 174.700 -0.210 0.000 0.963 192 T CA -0.408 61.583 62.100 -0.182 0.000 1.019 192 T CB 1.149 69.971 68.868 -0.077 0.000 0.923 192 T HN 1.214 nan 8.240 nan 0.000 0.468 193 V N -0.492 119.294 119.914 -0.213 0.000 3.040 193 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 193 V C -2.955 173.095 176.094 -0.074 0.000 1.115 193 V CA -3.317 58.883 62.300 -0.166 0.000 0.998 193 V CB 2.009 33.649 31.823 -0.306 0.000 1.042 193 V HN 0.699 nan 8.190 nan 0.000 0.433 194 P HA 0.146 nan 4.420 nan 0.000 0.271 194 P C 0.910 178.219 177.300 0.016 0.000 1.226 194 P CA 0.397 63.499 63.100 0.003 0.000 0.765 194 P CB 1.380 33.093 31.700 0.021 0.000 0.835 195 S N 2.178 117.881 115.700 0.006 0.000 2.440 195 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 195 S C 1.705 176.325 174.600 0.034 0.000 1.014 195 S CA 1.627 59.836 58.200 0.015 0.000 0.980 195 S CB -1.345 61.859 63.200 0.007 0.000 0.775 195 S HN 0.621 nan 8.310 nan 0.000 0.499 196 S N 1.870 117.591 115.700 0.034 0.000 2.522 196 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 196 S C 1.823 176.455 174.600 0.054 0.000 0.986 196 S CA 0.591 58.814 58.200 0.037 0.000 0.929 196 S CB -0.585 62.631 63.200 0.026 0.000 0.769 196 S HN 0.757 nan 8.310 nan 0.000 0.529 197 S N 1.575 117.326 115.700 0.084 0.000 2.446 197 S HA 0.248 4.718 4.470 -0.000 0.000 0.225 197 S C 0.710 175.402 174.600 0.154 0.000 1.016 197 S CA -0.441 57.832 58.200 0.121 0.000 0.943 197 S CB -0.806 62.520 63.200 0.209 0.000 0.786 197 S HN 0.500 nan 8.310 nan 0.000 0.508 198 L N 2.079 123.401 121.223 0.165 0.000 2.525 198 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 198 L C 1.716 178.644 176.870 0.097 0.000 1.218 198 L CA 0.700 55.639 54.840 0.165 0.000 0.878 198 L CB -0.289 41.836 42.059 0.110 0.000 1.127 198 L HN 0.540 nan 8.230 nan 0.000 0.492 199 G N 1.901 110.753 108.800 0.087 0.000 2.225 199 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 199 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 199 G C 0.316 175.231 174.900 0.026 0.000 0.988 199 G CA 0.303 45.433 45.100 0.050 0.000 0.625 199 G HN 0.631 nan 8.290 nan 0.000 0.527 206 Y N 2.525 122.905 120.300 0.133 0.000 2.328 206 Y HA 0.748 5.298 4.550 -0.000 0.000 0.333 206 Y C 0.076 176.143 175.900 0.278 0.000 0.958 206 Y CA -1.256 56.988 58.100 0.240 0.000 1.167 206 Y CB 1.177 39.773 38.460 0.227 0.000 1.151 206 Y HN 0.497 nan 8.280 nan 0.000 0.470 207 I N 3.867 124.680 120.570 0.405 0.000 2.499 207 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 207 I C -0.719 175.298 176.117 -0.167 0.000 1.048 207 I CA -0.918 60.454 61.300 0.120 0.000 1.062 207 I CB 1.445 39.472 38.000 0.045 0.000 1.238 207 I HN 0.663 nan 8.210 nan 0.000 0.426 208 c N 2.987 121.227 118.600 -0.599 0.000 2.347 208 c HA 0.563 5.133 4.570 -0.000 0.000 0.353 208 c C -0.075 173.699 174.090 -0.527 0.000 1.273 208 c CA -0.785 54.881 56.329 -1.105 0.000 1.861 208 c CB -0.754 40.880 42.510 -1.460 0.000 2.420 208 c HN 0.791 nan 8.230 nan 0.000 0.542 209 N N 2.084 120.523 118.700 -0.434 0.000 2.425 209 N HA 0.572 5.312 4.740 -0.000 0.000 0.268 209 N C -1.029 174.341 175.510 -0.233 0.000 0.991 209 N CA -0.472 52.430 53.050 -0.247 0.000 0.931 209 N CB 1.697 40.088 38.487 -0.160 0.000 1.130 209 N HN 0.647 nan 8.380 nan 0.000 0.493 210 V N 2.327 122.126 119.914 -0.193 0.000 2.409 210 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 210 V C -0.336 175.685 176.094 -0.121 0.000 1.020 210 V CA -0.853 61.343 62.300 -0.173 0.000 0.848 210 V CB 1.229 32.934 31.823 -0.196 0.000 0.990 210 V HN 0.746 nan 8.190 nan 0.000 0.430 211 N N 2.530 121.172 118.700 -0.098 0.000 2.314 211 N HA 0.451 5.191 4.740 -0.000 0.000 0.294 211 N C -1.418 174.087 175.510 -0.009 0.000 1.029 211 N CA -0.549 52.469 53.050 -0.054 0.000 0.845 211 N CB 1.546 40.003 38.487 -0.050 0.000 1.321 211 N HN 0.834 nan 8.380 nan 0.000 0.481 212 H N 2.888 121.886 119.070 -0.119 0.000 2.488 212 H HA 0.295 4.851 4.556 -0.000 0.000 0.237 212 H C 0.339 175.627 175.328 -0.066 0.000 1.395 212 H CA -0.363 55.614 56.048 -0.117 0.000 1.491 212 H CB 0.347 30.023 29.762 -0.144 0.000 1.567 212 H HN 0.613 nan 8.280 nan 0.000 0.508 213 K N 1.944 122.243 120.400 -0.169 0.000 2.107 213 K HA -0.179 4.141 4.320 -0.000 0.000 0.211 213 K C -0.937 175.508 176.600 -0.259 0.000 1.049 213 K CA 2.193 58.373 56.287 -0.177 0.000 0.927 213 K CB -0.726 31.705 32.500 -0.114 0.000 0.714 213 K HN 0.451 nan 8.250 nan 0.000 0.452 214 P HA -0.193 nan 4.420 nan 0.000 0.215 214 P C 1.122 178.273 177.300 -0.248 0.000 1.157 214 P CA 1.836 64.728 63.100 -0.348 0.000 0.874 214 P CB 0.044 31.477 31.700 -0.444 0.000 0.790 215 S N -2.725 112.791 115.700 -0.308 0.000 2.597 215 S HA 0.125 4.595 4.470 -0.000 0.000 0.224 215 S C 0.589 175.164 174.600 -0.043 0.000 0.955 215 S CA -0.316 57.845 58.200 -0.065 0.000 0.933 215 S CB -1.096 62.172 63.200 0.113 0.000 0.788 215 S HN 0.013 nan 8.310 nan 0.000 0.488 216 N N 0.914 119.559 118.700 -0.092 0.000 2.708 216 N HA -0.127 4.613 4.740 -0.000 0.000 0.251 216 N C -0.757 174.739 175.510 -0.024 0.000 1.123 216 N CA 1.451 54.469 53.050 -0.054 0.000 0.739 216 N CB -2.232 36.234 38.487 -0.036 0.000 1.113 216 N HN 0.556 nan 8.380 nan 0.000 0.561 217 T N 1.044 115.600 114.554 0.004 0.000 2.869 217 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 217 T C 0.637 175.333 174.700 -0.007 0.000 0.987 217 T CA 0.067 62.178 62.100 0.018 0.000 1.109 217 T CB 1.882 70.788 68.868 0.064 0.000 0.932 217 T HN 0.083 nan 8.240 nan 0.000 0.518 218 K N 2.182 122.565 120.400 -0.029 0.000 2.652 218 K HA 0.554 4.874 4.320 -0.000 0.000 0.249 218 K C -1.833 174.732 176.600 -0.058 0.000 0.986 218 K CA -0.578 55.681 56.287 -0.046 0.000 0.867 218 K CB 1.753 34.230 32.500 -0.040 0.000 1.201 218 K HN 0.426 nan 8.250 nan 0.000 0.450 219 V N 2.901 122.766 119.914 -0.082 0.000 2.733 219 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 219 V C -1.940 174.087 176.094 -0.112 0.000 1.084 219 V CA -0.572 61.674 62.300 -0.090 0.000 0.905 219 V CB 2.015 33.778 31.823 -0.101 0.000 1.010 219 V HN 0.675 nan 8.190 nan 0.000 0.424 220 D N 4.940 125.283 120.400 -0.095 0.000 2.427 220 D HA 0.441 5.081 4.640 -0.000 0.000 0.226 220 D C -0.537 175.709 176.300 -0.090 0.000 1.076 220 D CA -0.104 53.833 54.000 -0.105 0.000 0.849 220 D CB 1.759 42.515 40.800 -0.074 0.000 1.052 220 D HN 0.580 nan 8.370 nan 0.000 0.515 221 K N 1.688 122.018 120.400 -0.117 0.000 2.213 221 K HA 0.280 4.600 4.320 -0.000 0.000 0.270 221 K C -0.334 176.247 176.600 -0.031 0.000 1.002 221 K CA -0.701 55.543 56.287 -0.071 0.000 0.868 221 K CB 0.941 33.391 32.500 -0.083 0.000 1.093 221 K HN 0.040 nan 8.250 nan 0.000 0.454 222 R N 4.389 124.901 120.500 0.020 0.000 2.216 222 R HA 0.254 4.594 4.340 -0.000 0.000 0.332 222 R C -0.714 175.656 176.300 0.116 0.000 1.056 222 R CA -0.288 55.856 56.100 0.073 0.000 0.901 222 R CB 0.371 30.705 30.300 0.057 0.000 1.039 222 R HN 0.532 nan 8.270 nan 0.000 0.456 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.139 63.100 0.065 0.000 0.800 227 P CB 0.000 31.737 31.700 0.062 0.000 0.726