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 3dh1_1_B DATA FIRST_RESID 13 DATA SEQUENCE NLYFQSMEET EKWMEEAMHM AKEALENTEV PVGCLMVYNN EVVGKGRNEV DATA SEQUENCE NQTKNATRHA EMVAIDQVLD WCRQSGKSPS EVFEHTVLYV TVEPCIMCAA DATA SEQUENCE ALRLMKIPLV VYGCQNERFG GCGSVLNIAS ADLPNTGRPF QCIPGYRAEE DATA SEQUENCE AVEMLKTFYK 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.416 175.510 -0.157 0.000 1.280 13 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 13 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 14 L N 1.939 123.001 121.223 -0.269 0.000 2.418 14 L HA 0.392 4.733 4.340 0.001 0.000 0.265 14 L C 0.274 176.881 176.870 -0.438 0.000 1.143 14 L CA -0.783 53.820 54.840 -0.395 0.000 0.809 14 L CB 0.481 42.208 42.059 -0.554 0.000 1.124 14 L HN 0.467 nan 8.230 nan 0.000 0.456 15 Y N 1.145 121.160 120.300 -0.475 0.000 2.323 15 Y HA 0.435 4.986 4.550 0.001 0.000 0.331 15 Y C -0.823 174.852 175.900 -0.375 0.000 1.092 15 Y CA -0.385 57.523 58.100 -0.321 0.000 1.150 15 Y CB 1.008 39.362 38.460 -0.178 0.000 1.200 15 Y HN 0.238 nan 8.280 nan 0.000 0.472 16 F N 4.434 124.234 119.950 -0.251 0.000 2.443 16 F HA 0.316 4.843 4.527 0.001 0.000 0.335 16 F C -0.154 175.612 175.800 -0.057 0.000 1.104 16 F CA -1.042 56.911 58.000 -0.078 0.000 1.013 16 F CB 1.319 40.262 39.000 -0.094 0.000 1.136 16 F HN 0.352 nan 8.300 nan 0.000 0.470 17 Q N 2.252 122.278 119.800 0.376 0.000 2.313 17 Q HA 0.154 4.494 4.340 0.001 0.000 0.266 17 Q C 0.251 176.380 176.000 0.215 0.000 0.989 17 Q CA -0.231 55.796 55.803 0.374 0.000 0.890 17 Q CB 1.410 30.441 28.738 0.489 0.000 1.200 17 Q HN 0.806 nan 8.270 nan 0.000 0.396 18 S N 1.188 116.971 115.700 0.139 0.000 2.626 18 S HA 0.115 4.586 4.470 0.001 0.000 0.257 18 S C 1.123 175.753 174.600 0.051 0.000 1.288 18 S CA -0.524 57.711 58.200 0.058 0.000 0.980 18 S CB 0.548 63.764 63.200 0.027 0.000 0.975 18 S HN 0.613 nan 8.310 nan 0.000 0.577 19 M N 0.782 120.393 119.600 0.018 0.000 2.117 19 M HA -0.019 4.461 4.480 0.001 0.000 0.262 19 M C 1.997 178.281 176.300 -0.027 0.000 1.065 19 M CA 1.712 57.015 55.300 0.006 0.000 1.114 19 M CB -1.181 31.422 32.600 0.004 0.000 1.361 19 M HN 0.877 nan 8.290 nan 0.000 0.408 20 E N -0.668 119.510 120.200 -0.038 0.000 2.072 20 E HA -0.204 4.147 4.350 0.001 0.000 0.191 20 E C 1.929 178.433 176.600 -0.159 0.000 0.985 20 E CA 1.354 57.709 56.400 -0.075 0.000 0.801 20 E CB -0.145 29.518 29.700 -0.062 0.000 0.750 20 E HN 0.631 nan 8.360 nan 0.000 0.452 21 E N -0.022 120.083 120.200 -0.159 0.000 2.153 21 E HA -0.132 4.219 4.350 0.001 0.000 0.194 21 E C 2.033 178.363 176.600 -0.449 0.000 0.988 21 E CA 1.329 57.526 56.400 -0.339 0.000 0.811 21 E CB 0.030 29.652 29.700 -0.130 0.000 0.746 21 E HN 0.167 nan 8.360 nan 0.000 0.466 22 T N 1.096 115.573 114.554 -0.129 0.000 2.701 22 T HA -0.151 4.200 4.350 0.001 0.000 0.263 22 T C 1.615 176.164 174.700 -0.252 0.000 1.040 22 T CA 1.183 63.279 62.100 -0.005 0.000 1.147 22 T CB -0.230 68.701 68.868 0.104 0.000 0.865 22 T HN 0.217 nan 8.240 nan 0.000 0.426 23 E N 0.897 120.908 120.200 -0.315 0.000 2.130 23 E HA -0.187 4.163 4.350 0.001 0.000 0.196 23 E C 2.324 178.788 176.600 -0.228 0.000 0.998 23 E CA 0.875 57.067 56.400 -0.346 0.000 0.806 23 E CB -0.116 29.539 29.700 -0.075 0.000 0.738 23 E HN 0.320 nan 8.360 nan 0.000 0.459 24 K N 0.674 120.881 120.400 -0.322 0.000 2.057 24 K HA -0.166 4.155 4.320 0.001 0.000 0.206 24 K C 1.749 178.143 176.600 -0.344 0.000 1.050 24 K CA 1.317 57.374 56.287 -0.384 0.000 0.935 24 K CB -0.225 31.927 32.500 -0.580 0.000 0.715 24 K HN 0.247 nan 8.250 nan 0.000 0.439 25 W N 0.613 121.729 121.300 -0.307 0.000 2.388 25 W HA -0.102 4.559 4.660 0.001 0.000 0.294 25 W C 2.289 178.651 176.519 -0.262 0.000 1.212 25 W CA -0.120 56.980 57.345 -0.408 0.000 1.271 25 W CB -0.079 28.818 29.460 -0.938 0.000 1.126 25 W HN 0.002 nan 8.180 nan 0.000 0.535 26 M N 0.274 119.869 119.600 -0.008 0.000 2.296 26 M HA -0.138 4.343 4.480 0.001 0.000 0.265 26 M C 1.715 178.076 176.300 0.101 0.000 1.064 26 M CA 1.456 56.804 55.300 0.079 0.000 1.109 26 M CB -1.188 31.385 32.600 -0.046 0.000 1.396 26 M HN 0.178 nan 8.290 nan 0.000 0.430 27 E N 0.251 120.466 120.200 0.026 0.000 2.051 27 E HA -0.222 4.129 4.350 0.001 0.000 0.192 27 E C 1.893 178.379 176.600 -0.191 0.000 0.991 27 E CA 1.266 57.608 56.400 -0.095 0.000 0.799 27 E CB 0.075 29.707 29.700 -0.112 0.000 0.748 27 E HN 0.489 nan 8.360 nan 0.000 0.449 28 E N -0.386 119.792 120.200 -0.037 0.000 2.150 28 E HA -0.131 4.220 4.350 0.001 0.000 0.193 28 E C 1.805 178.447 176.600 0.071 0.000 0.985 28 E CA 0.782 57.215 56.400 0.054 0.000 0.814 28 E CB 0.025 29.817 29.700 0.153 0.000 0.752 28 E HN 0.257 nan 8.360 nan 0.000 0.466 29 A N 0.434 123.297 122.820 0.072 0.000 1.969 29 A HA -0.149 4.172 4.320 0.001 0.000 0.218 29 A C 2.064 179.688 177.584 0.066 0.000 1.169 29 A CA 0.973 53.061 52.037 0.084 0.000 0.635 29 A CB -0.233 18.840 19.000 0.121 0.000 0.810 29 A HN 0.201 nan 8.150 nan 0.000 0.445 30 M N -0.934 118.683 119.600 0.028 0.000 2.132 30 M HA -0.081 4.400 4.480 0.001 0.000 0.263 30 M C 1.990 178.327 176.300 0.062 0.000 1.065 30 M CA 1.321 56.629 55.300 0.014 0.000 1.122 30 M CB -1.318 31.256 32.600 -0.043 0.000 1.365 30 M HN 0.487 nan 8.290 nan 0.000 0.411 31 H N -0.135 118.964 119.070 0.048 0.000 2.352 31 H HA -0.035 4.522 4.556 0.001 0.000 0.299 31 H C 2.080 177.423 175.328 0.024 0.000 1.097 31 H CA 1.430 57.498 56.048 0.033 0.000 1.311 31 H CB -0.461 29.321 29.762 0.033 0.000 1.377 31 H HN 0.378 nan 8.280 nan 0.000 0.504 32 M N -0.408 119.282 119.600 0.150 0.000 2.175 32 M HA -0.072 4.409 4.480 0.001 0.000 0.264 32 M C 2.609 178.936 176.300 0.044 0.000 1.063 32 M CA 1.280 56.628 55.300 0.081 0.000 1.119 32 M CB -0.127 32.512 32.600 0.064 0.000 1.377 32 M HN 0.240 nan 8.290 nan 0.000 0.415 33 A N 0.242 123.087 122.820 0.042 0.000 1.972 33 A HA -0.169 4.151 4.320 0.001 0.000 0.219 33 A C 2.098 179.683 177.584 0.002 0.000 1.169 33 A CA 1.656 53.695 52.037 0.004 0.000 0.635 33 A CB -0.465 18.539 19.000 0.007 0.000 0.810 33 A HN 0.380 nan 8.150 nan 0.000 0.446 34 K N -0.283 120.142 120.400 0.043 0.000 2.057 34 K HA -0.139 4.182 4.320 0.001 0.000 0.207 34 K C 1.970 178.581 176.600 0.018 0.000 1.049 34 K CA 1.612 57.922 56.287 0.039 0.000 0.931 34 K CB -0.144 32.401 32.500 0.075 0.000 0.714 34 K HN 0.622 nan 8.250 nan 0.000 0.440 35 E N -0.092 120.122 120.200 0.023 0.000 2.118 35 E HA -0.226 4.124 4.350 0.001 0.000 0.195 35 E C 1.938 178.533 176.600 -0.008 0.000 0.992 35 E CA 1.109 57.515 56.400 0.009 0.000 0.804 35 E CB -0.106 29.603 29.700 0.016 0.000 0.741 35 E HN 0.361 nan 8.360 nan 0.000 0.458 36 A N 1.171 123.975 122.820 -0.027 0.000 1.902 36 A HA -0.178 4.143 4.320 0.001 0.000 0.217 36 A C 2.177 179.713 177.584 -0.080 0.000 1.181 36 A CA 1.065 53.064 52.037 -0.064 0.000 0.623 36 A CB -0.614 18.323 19.000 -0.104 0.000 0.818 36 A HN 0.231 nan 8.150 nan 0.000 0.443 37 L N 0.052 121.231 121.223 -0.074 0.000 2.013 37 L HA -0.209 4.132 4.340 0.001 0.000 0.212 37 L C 2.097 178.972 176.870 0.008 0.000 1.073 37 L CA 2.545 57.359 54.840 -0.044 0.000 0.753 37 L CB -0.439 41.611 42.059 -0.015 0.000 0.890 37 L HN 0.527 nan 8.230 nan 0.000 0.432 38 E N -0.977 119.226 120.200 0.006 0.000 2.435 38 E HA -0.042 4.309 4.350 0.001 0.000 0.195 38 E C 0.655 177.265 176.600 0.017 0.000 1.029 38 E CA 0.317 56.727 56.400 0.017 0.000 0.865 38 E CB -0.019 29.688 29.700 0.012 0.000 0.833 38 E HN 0.515 nan 8.360 nan 0.000 0.510 39 N N 0.548 119.254 118.700 0.009 0.000 2.322 39 N HA -0.001 4.740 4.740 0.001 0.000 0.216 39 N C -0.442 175.085 175.510 0.028 0.000 1.144 39 N CA 0.381 53.439 53.050 0.014 0.000 0.830 39 N CB 0.780 39.269 38.487 0.004 0.000 1.034 39 N HN -0.062 nan 8.380 nan 0.000 0.484 40 T N -0.208 114.377 114.554 0.051 0.000 4.210 40 T HA -0.172 4.179 4.350 0.001 0.000 0.329 40 T C 0.122 174.884 174.700 0.104 0.000 0.793 40 T CA 0.996 63.162 62.100 0.110 0.000 1.935 40 T CB -1.082 67.844 68.868 0.097 0.000 1.918 40 T HN 0.319 nan 8.240 nan 0.000 0.875 41 E N 0.110 120.294 120.200 -0.027 0.000 2.232 41 E HA 0.507 4.858 4.350 0.001 0.000 0.265 41 E C 0.580 176.863 176.600 -0.529 0.000 1.001 41 E CA -0.841 55.471 56.400 -0.147 0.000 0.870 41 E CB 1.326 30.957 29.700 -0.115 0.000 1.175 41 E HN 0.175 nan 8.360 nan 0.000 0.407 42 V N 3.837 123.325 119.914 -0.711 0.000 2.540 42 V HA 0.026 4.147 4.120 0.001 0.000 0.297 42 V C -1.871 173.848 176.094 -0.625 0.000 1.024 42 V CA -0.872 60.748 62.300 -1.133 0.000 1.105 42 V CB 0.040 31.461 31.823 -0.670 0.000 0.938 42 V HN 0.450 nan 8.190 nan 0.000 0.482 43 P HA 0.121 nan 4.420 nan 0.000 0.252 43 P C -0.689 176.503 177.300 -0.180 0.000 1.694 43 P CA 0.325 63.260 63.100 -0.274 0.000 1.163 43 P CB 0.063 31.644 31.700 -0.199 0.000 1.934 44 V N 2.634 122.455 119.914 -0.156 0.000 2.525 44 V HA 0.704 4.825 4.120 0.001 0.000 0.299 44 V C 0.590 176.658 176.094 -0.044 0.000 1.034 44 V CA -0.547 61.701 62.300 -0.087 0.000 0.863 44 V CB 2.201 33.960 31.823 -0.108 0.000 0.999 44 V HN 0.478 nan 8.190 nan 0.000 0.423 45 G N 2.128 110.927 108.800 -0.002 0.000 2.519 45 G HA2 0.778 4.739 3.960 0.001 0.000 0.307 45 G HA3 0.778 4.739 3.960 0.001 0.000 0.307 45 G C -0.764 174.164 174.900 0.047 0.000 1.266 45 G CA -0.386 44.727 45.100 0.022 0.000 0.970 45 G HN 1.276 nan 8.290 nan 0.000 0.481 46 C N 0.061 119.389 119.300 0.047 0.000 3.239 46 C HA 0.890 5.350 4.460 0.001 0.000 0.317 46 C C -1.233 173.782 174.990 0.041 0.000 1.310 46 C CA -1.094 57.962 59.018 0.063 0.000 1.371 46 C CB 0.444 28.216 27.740 0.053 0.000 1.714 46 C HN 0.744 nan 8.230 nan 0.000 0.473 47 L N 1.573 122.828 121.223 0.055 0.000 2.388 47 L HA 0.753 5.094 4.340 0.001 0.000 0.264 47 L C -0.335 176.530 176.870 -0.009 0.000 0.998 47 L CA -0.643 54.180 54.840 -0.029 0.000 0.817 47 L CB 1.978 43.963 42.059 -0.123 0.000 1.338 47 L HN 0.736 nan 8.230 nan 0.000 0.414 48 M N 2.821 122.347 119.600 -0.123 0.000 2.134 48 M HA 0.511 4.992 4.480 0.001 0.000 0.310 48 M C -1.314 174.823 176.300 -0.271 0.000 0.966 48 M CA -0.644 54.575 55.300 -0.135 0.000 0.922 48 M CB 2.078 34.599 32.600 -0.132 0.000 1.537 48 M HN 0.173 nan 8.290 nan 0.000 0.424 49 V N 3.626 123.407 119.914 -0.222 0.000 2.435 49 V HA 0.453 4.573 4.120 0.001 0.000 0.290 49 V C -1.316 174.696 176.094 -0.135 0.000 1.030 49 V CA -0.707 61.395 62.300 -0.330 0.000 0.881 49 V CB 1.578 33.099 31.823 -0.504 0.000 0.983 49 V HN 0.709 nan 8.190 nan 0.000 0.445 50 Y N 4.561 124.662 120.300 -0.333 0.000 2.373 50 Y HA 0.469 5.020 4.550 0.001 0.000 0.336 50 Y C 0.465 176.236 175.900 -0.214 0.000 0.979 50 Y CA -0.959 56.982 58.100 -0.264 0.000 1.080 50 Y CB 1.290 39.509 38.460 -0.402 0.000 1.190 50 Y HN 0.731 nan 8.280 nan 0.000 0.446 51 N N 4.398 122.698 118.700 -0.666 0.000 2.714 51 N HA -0.300 4.440 4.740 0.001 0.000 0.252 51 N C -0.176 175.154 175.510 -0.300 0.000 1.014 51 N CA 1.628 54.352 53.050 -0.543 0.000 0.735 51 N CB -1.150 36.862 38.487 -0.792 0.000 0.924 51 N HN 0.850 nan 8.380 nan 0.000 0.540 52 N N -1.013 117.560 118.700 -0.211 0.000 2.741 52 N HA -0.260 4.481 4.740 0.001 0.000 0.250 52 N C -0.859 174.562 175.510 -0.147 0.000 1.115 52 N CA 1.698 54.611 53.050 -0.229 0.000 0.724 52 N CB -0.695 37.414 38.487 -0.630 0.000 1.090 52 N HN 0.866 nan 8.380 nan 0.000 0.558 53 E N -0.955 119.139 120.200 -0.178 0.000 2.292 53 E HA 0.451 4.801 4.350 0.001 0.000 0.272 53 E C -0.885 175.510 176.600 -0.342 0.000 0.881 53 E CA -0.844 55.448 56.400 -0.180 0.000 0.754 53 E CB 1.483 31.115 29.700 -0.113 0.000 1.201 53 E HN -0.002 nan 8.360 nan 0.000 0.425 54 V N 4.861 124.571 119.914 -0.341 0.000 2.439 54 V HA 0.046 4.167 4.120 0.001 0.000 0.271 54 V C 0.720 176.569 176.094 -0.408 0.000 1.040 54 V CA 0.038 62.078 62.300 -0.433 0.000 1.002 54 V CB 1.053 32.667 31.823 -0.348 0.000 1.000 54 V HN 0.697 nan 8.190 nan 0.000 0.477 55 V N 4.323 123.926 119.914 -0.518 0.000 3.643 55 V HA 0.592 4.713 4.120 0.001 0.000 0.280 55 V C 0.797 176.656 176.094 -0.391 0.000 1.351 55 V CA 1.073 62.927 62.300 -0.744 0.000 1.073 55 V CB 0.407 31.611 31.823 -1.031 0.000 0.863 55 V HN 0.952 nan 8.190 nan 0.000 0.436 56 G N 0.111 108.758 108.800 -0.255 0.000 2.716 56 G HA2 0.459 4.419 3.960 0.001 0.000 0.299 56 G HA3 0.459 4.419 3.960 0.001 0.000 0.299 56 G C -1.468 173.373 174.900 -0.097 0.000 1.450 56 G CA -0.647 44.379 45.100 -0.124 0.000 0.968 56 G HN 0.134 nan 8.290 nan 0.000 0.566 57 K N -0.456 119.916 120.400 -0.046 0.000 2.346 57 K HA 0.895 5.216 4.320 0.001 0.000 0.238 57 K C -0.263 176.338 176.600 0.002 0.000 1.039 57 K CA -0.818 55.454 56.287 -0.024 0.000 0.861 57 K CB 2.782 35.275 32.500 -0.011 0.000 1.278 57 K HN 1.032 nan 8.250 nan 0.000 0.460 58 G N 1.016 109.823 108.800 0.012 0.000 2.657 58 G HA2 0.331 4.292 3.960 0.001 0.000 0.303 58 G HA3 0.331 4.292 3.960 0.001 0.000 0.303 58 G C -1.574 173.336 174.900 0.018 0.000 1.457 58 G CA -0.721 44.391 45.100 0.019 0.000 0.982 58 G HN 0.389 nan 8.290 nan 0.000 0.583 59 R N 0.244 120.751 120.500 0.013 0.000 2.856 59 R HA 0.495 4.836 4.340 0.001 0.000 0.258 59 R C -0.233 176.065 176.300 -0.003 0.000 1.066 59 R CA -1.013 55.085 56.100 -0.002 0.000 1.045 59 R CB 0.976 31.270 30.300 -0.009 0.000 1.178 59 R HN 0.467 nan 8.270 nan 0.000 0.499 60 N N 1.348 120.028 118.700 -0.034 0.000 2.483 60 N HA 0.001 4.742 4.740 0.001 0.000 0.264 60 N C -0.439 175.064 175.510 -0.010 0.000 1.197 60 N CA 0.503 53.534 53.050 -0.030 0.000 0.927 60 N CB 0.577 38.998 38.487 -0.111 0.000 1.065 60 N HN 0.485 nan 8.380 nan 0.000 0.461 61 E N 1.137 121.351 120.200 0.025 0.000 2.734 61 E HA 0.086 4.437 4.350 0.001 0.000 0.211 61 E C 0.799 177.425 176.600 0.044 0.000 0.991 61 E CA -0.061 56.356 56.400 0.028 0.000 1.065 61 E CB 0.505 30.223 29.700 0.030 0.000 1.047 61 E HN 0.257 nan 8.360 nan 0.000 0.470 62 V N 1.502 121.451 119.914 0.059 0.000 2.282 62 V HA -0.331 3.790 4.120 0.001 0.000 0.249 62 V C 1.715 177.846 176.094 0.063 0.000 1.057 62 V CA 2.079 64.427 62.300 0.080 0.000 1.032 62 V CB -0.315 31.574 31.823 0.111 0.000 0.645 62 V HN 0.360 nan 8.190 nan 0.000 0.447 63 N N -0.328 118.405 118.700 0.055 0.000 2.171 63 N HA -0.128 4.613 4.740 0.001 0.000 0.184 63 N C 1.883 177.418 175.510 0.041 0.000 1.021 63 N CA 1.159 54.241 53.050 0.054 0.000 0.854 63 N CB -0.363 38.161 38.487 0.063 0.000 0.994 63 N HN 0.575 nan 8.380 nan 0.000 0.426 64 Q N -0.268 119.552 119.800 0.034 0.000 2.002 64 Q HA -0.097 4.244 4.340 0.001 0.000 0.204 64 Q C 1.938 177.955 176.000 0.028 0.000 0.988 64 Q CA 1.851 57.670 55.803 0.028 0.000 0.843 64 Q CB -0.449 28.302 28.738 0.023 0.000 0.908 64 Q HN 0.285 nan 8.270 nan 0.000 0.420 65 T N -0.480 114.093 114.554 0.031 0.000 3.035 65 T HA -0.063 4.288 4.350 0.001 0.000 0.268 65 T C 0.106 174.824 174.700 0.030 0.000 1.109 65 T CA 0.545 62.662 62.100 0.029 0.000 1.119 65 T CB -0.060 68.827 68.868 0.031 0.000 0.900 65 T HN 0.264 nan 8.240 nan 0.000 0.503 66 K N 1.372 121.793 120.400 0.035 0.000 3.071 66 K HA -0.155 4.166 4.320 0.001 0.000 0.265 66 K C -0.586 176.036 176.600 0.036 0.000 1.060 66 K CA 0.530 56.839 56.287 0.036 0.000 0.767 66 K CB -1.437 31.080 32.500 0.029 0.000 1.241 66 K HN 0.350 nan 8.250 nan 0.000 0.486 67 N N -0.229 118.496 118.700 0.042 0.000 2.504 67 N HA 0.419 5.160 4.740 0.001 0.000 0.280 67 N C 0.496 176.039 175.510 0.055 0.000 1.052 67 N CA 0.232 53.305 53.050 0.038 0.000 0.887 67 N CB 1.566 40.070 38.487 0.029 0.000 1.323 67 N HN 0.074 nan 8.380 nan 0.000 0.509 68 A N 2.292 125.143 122.820 0.053 0.000 2.024 68 A HA -0.139 4.182 4.320 0.001 0.000 0.220 68 A C 1.778 179.394 177.584 0.054 0.000 1.164 68 A CA 2.220 54.304 52.037 0.079 0.000 0.643 68 A CB -0.753 18.283 19.000 0.060 0.000 0.806 68 A HN 0.779 nan 8.150 nan 0.000 0.451 69 T N -3.120 111.427 114.554 -0.013 0.000 3.113 69 T HA 0.066 4.416 4.350 0.001 0.000 0.256 69 T C 1.040 175.692 174.700 -0.080 0.000 1.131 69 T CA 0.178 62.209 62.100 -0.115 0.000 1.074 69 T CB -0.306 68.516 68.868 -0.076 0.000 0.944 69 T HN 0.388 nan 8.240 nan 0.000 0.516 70 R N 1.984 122.514 120.500 0.049 0.000 4.138 70 R HA 0.227 4.568 4.340 0.001 0.000 0.206 70 R C -0.266 176.151 176.300 0.195 0.000 1.667 70 R CA -0.203 55.949 56.100 0.087 0.000 1.481 70 R CB -0.224 30.113 30.300 0.062 0.000 1.388 70 R HN 0.668 nan 8.270 nan 0.000 0.776 71 H N -0.501 118.580 119.070 0.018 0.000 2.615 71 H HA 0.078 4.634 4.556 0.001 0.000 0.363 71 H C 1.345 176.675 175.328 0.003 0.000 1.148 71 H CA -0.238 55.818 56.048 0.012 0.000 1.401 71 H CB 1.467 31.242 29.762 0.022 0.000 1.461 71 H HN 0.430 nan 8.280 nan 0.000 0.588 72 A N 3.042 125.918 122.820 0.093 0.000 1.915 72 A HA -0.322 3.999 4.320 0.001 0.000 0.220 72 A C 2.067 179.684 177.584 0.055 0.000 1.198 72 A CA 2.294 54.359 52.037 0.047 0.000 0.647 72 A CB -0.519 18.489 19.000 0.013 0.000 0.825 72 A HN 0.825 nan 8.150 nan 0.000 0.456 73 E N -0.588 119.652 120.200 0.066 0.000 2.058 73 E HA -0.178 4.173 4.350 0.001 0.000 0.194 73 E C 2.119 178.741 176.600 0.037 0.000 0.997 73 E CA 1.646 58.071 56.400 0.041 0.000 0.801 73 E CB -0.320 29.396 29.700 0.027 0.000 0.746 73 E HN 0.561 nan 8.360 nan 0.000 0.450 74 M N 0.096 119.723 119.600 0.045 0.000 2.175 74 M HA -0.074 4.407 4.480 0.001 0.000 0.264 74 M C 2.263 178.583 176.300 0.034 0.000 1.063 74 M CA 0.911 56.225 55.300 0.023 0.000 1.119 74 M CB -0.585 32.019 32.600 0.007 0.000 1.377 74 M HN 0.041 nan 8.290 nan 0.000 0.415 75 V N 0.759 120.700 119.914 0.045 0.000 2.343 75 V HA -0.235 3.886 4.120 0.001 0.000 0.247 75 V C 2.741 178.859 176.094 0.041 0.000 1.051 75 V CA 1.880 64.204 62.300 0.041 0.000 1.036 75 V CB -1.273 30.573 31.823 0.039 0.000 0.654 75 V HN 0.479 nan 8.190 nan 0.000 0.451 76 A N -0.215 122.629 122.820 0.040 0.000 1.898 76 A HA -0.139 4.182 4.320 0.001 0.000 0.216 76 A C 2.160 179.787 177.584 0.072 0.000 1.181 76 A CA 1.706 53.765 52.037 0.037 0.000 0.620 76 A CB -0.531 18.484 19.000 0.025 0.000 0.819 76 A HN 0.494 nan 8.150 nan 0.000 0.442 77 I N -0.079 120.551 120.570 0.100 0.000 2.361 77 I HA -0.238 3.933 4.170 0.001 0.000 0.251 77 I C 1.662 177.888 176.117 0.183 0.000 1.133 77 I CA 1.346 62.759 61.300 0.187 0.000 1.413 77 I CB -0.291 37.749 38.000 0.067 0.000 1.073 77 I HN 0.231 nan 8.210 nan 0.000 0.424 78 D N 0.190 120.650 120.400 0.100 0.000 2.149 78 D HA -0.167 4.474 4.640 0.001 0.000 0.201 78 D C 2.189 178.545 176.300 0.094 0.000 0.972 78 D CA 0.990 55.042 54.000 0.086 0.000 0.835 78 D CB -0.085 40.746 40.800 0.053 0.000 0.966 78 D HN 0.349 nan 8.370 nan 0.000 0.476 79 Q N -0.088 119.760 119.800 0.079 0.000 2.119 79 Q HA -0.069 4.272 4.340 0.001 0.000 0.201 79 Q C 2.170 178.221 176.000 0.085 0.000 0.972 79 Q CA 0.621 56.466 55.803 0.070 0.000 0.847 79 Q CB 0.290 29.051 28.738 0.039 0.000 0.903 79 Q HN 0.121 nan 8.270 nan 0.000 0.433 80 V N 0.847 120.793 119.914 0.052 0.000 2.295 80 V HA -0.272 3.848 4.120 0.001 0.000 0.246 80 V C 2.171 178.307 176.094 0.070 0.000 1.049 80 V CA 1.452 63.722 62.300 -0.050 0.000 1.024 80 V CB -0.477 31.151 31.823 -0.325 0.000 0.648 80 V HN 0.361 nan 8.190 nan 0.000 0.447 81 L N -0.044 121.298 121.223 0.198 0.000 2.079 81 L HA -0.255 4.085 4.340 0.001 0.000 0.210 81 L C 2.276 179.224 176.870 0.129 0.000 1.081 81 L CA 2.092 57.052 54.840 0.199 0.000 0.752 81 L CB -0.557 41.614 42.059 0.188 0.000 0.896 81 L HN 0.382 nan 8.230 nan 0.000 0.433 82 D N -1.336 119.135 120.400 0.119 0.000 2.178 82 D HA -0.239 4.402 4.640 0.001 0.000 0.202 82 D C 1.866 178.221 176.300 0.092 0.000 0.974 82 D CA 0.791 54.842 54.000 0.086 0.000 0.841 82 D CB -0.045 40.802 40.800 0.078 0.000 0.953 82 D HN 0.316 nan 8.370 nan 0.000 0.478 83 W N 0.170 121.436 121.300 -0.056 0.000 2.381 83 W HA -0.167 4.493 4.660 0.001 0.000 0.301 83 W C 2.154 178.621 176.519 -0.086 0.000 1.205 83 W CA 0.890 58.189 57.345 -0.077 0.000 1.285 83 W CB -0.387 29.005 29.460 -0.114 0.000 1.133 83 W HN 0.035 nan 8.180 nan 0.000 0.521 84 C N -0.074 119.315 119.300 0.147 0.000 2.429 84 C HA -0.157 4.303 4.460 0.001 0.000 0.277 84 C C 2.796 177.722 174.990 -0.108 0.000 1.262 84 C CA 1.323 60.348 59.018 0.012 0.000 1.733 84 C CB -1.453 26.330 27.740 0.072 0.000 2.010 84 C HN 0.372 nan 8.230 nan 0.000 0.483 85 R N 0.597 121.061 120.500 -0.060 0.000 2.117 85 R HA -0.204 4.136 4.340 0.001 0.000 0.243 85 R C 1.877 178.103 176.300 -0.124 0.000 1.143 85 R CA 1.754 57.814 56.100 -0.067 0.000 0.968 85 R CB -0.198 30.083 30.300 -0.031 0.000 0.863 85 R HN 0.652 nan 8.270 nan 0.000 0.444 86 Q N -1.388 118.291 119.800 -0.201 0.000 2.356 86 Q HA 0.110 4.451 4.340 0.001 0.000 0.205 86 Q C 1.243 177.035 176.000 -0.346 0.000 0.901 86 Q CA 0.474 56.133 55.803 -0.241 0.000 0.938 86 Q CB 0.989 29.584 28.738 -0.240 0.000 1.081 86 Q HN 0.192 nan 8.270 nan 0.000 0.517 87 S N -0.898 114.527 115.700 -0.459 0.000 2.511 87 S HA 0.168 4.639 4.470 0.001 0.000 0.214 87 S C 1.427 175.865 174.600 -0.270 0.000 0.997 87 S CA 0.485 58.374 58.200 -0.518 0.000 0.908 87 S CB 0.777 63.395 63.200 -0.971 0.000 0.803 87 S HN 0.597 nan 8.310 nan 0.000 0.504 88 G N 2.021 110.709 108.800 -0.187 0.000 2.220 88 G HA2 -0.278 3.683 3.960 0.001 0.000 0.269 88 G HA3 -0.278 3.683 3.960 0.001 0.000 0.269 88 G C 0.081 174.937 174.900 -0.073 0.000 0.977 88 G CA 0.298 45.335 45.100 -0.105 0.000 0.634 88 G HN 0.361 nan 8.290 nan 0.000 0.539 89 K N 1.508 121.853 120.400 -0.091 0.000 2.355 89 K HA 0.412 4.733 4.320 0.001 0.000 0.270 89 K C 0.989 177.585 176.600 -0.007 0.000 1.003 89 K CA 0.547 56.818 56.287 -0.027 0.000 0.957 89 K CB 1.140 33.644 32.500 0.008 0.000 0.939 89 K HN 0.684 nan 8.250 nan 0.000 0.482 90 S N 1.719 117.430 115.700 0.018 0.000 2.584 90 S HA 0.236 4.707 4.470 0.001 0.000 0.273 90 S C -1.829 172.807 174.600 0.060 0.000 1.311 90 S CA -1.174 57.049 58.200 0.039 0.000 1.034 90 S CB 1.332 64.559 63.200 0.046 0.000 0.939 90 S HN 0.227 nan 8.310 nan 0.000 0.513 91 P HA -0.157 nan 4.420 nan 0.000 0.215 91 P C 1.951 179.415 177.300 0.274 0.000 1.153 91 P CA 1.852 65.098 63.100 0.243 0.000 0.853 91 P CB -0.237 31.637 31.700 0.290 0.000 0.788 92 S N 0.054 115.855 115.700 0.168 0.000 2.365 92 S HA -0.286 4.185 4.470 0.001 0.000 0.225 92 S C 2.128 176.815 174.600 0.145 0.000 1.039 92 S CA 1.684 59.967 58.200 0.139 0.000 1.033 92 S CB -1.491 61.761 63.200 0.087 0.000 0.887 92 S HN 0.217 nan 8.310 nan 0.000 0.447 93 E N 0.626 120.901 120.200 0.125 0.000 2.097 93 E HA -0.146 4.205 4.350 0.001 0.000 0.196 93 E C 1.861 178.555 176.600 0.156 0.000 1.000 93 E CA 1.721 58.215 56.400 0.157 0.000 0.804 93 E CB -0.159 29.603 29.700 0.104 0.000 0.740 93 E HN 0.538 nan 8.360 nan 0.000 0.454 94 V N -0.117 119.757 119.914 -0.068 0.000 2.300 94 V HA -0.148 3.973 4.120 0.001 0.000 0.241 94 V C 2.004 177.954 176.094 -0.239 0.000 1.034 94 V CA 1.571 63.585 62.300 -0.477 0.000 1.021 94 V CB -0.757 30.652 31.823 -0.690 0.000 0.662 94 V HN 0.261 nan 8.190 nan 0.000 0.458 95 F N 0.854 120.752 119.950 -0.088 0.000 2.154 95 F HA -0.198 4.330 4.527 0.001 0.000 0.301 95 F C 2.474 178.252 175.800 -0.038 0.000 1.087 95 F CA 1.860 59.824 58.000 -0.061 0.000 1.274 95 F CB -0.353 38.610 39.000 -0.062 0.000 1.009 95 F HN 0.207 nan 8.300 nan 0.000 0.485 96 E N -1.383 118.893 120.200 0.127 0.000 2.333 96 E HA -0.176 4.175 4.350 0.001 0.000 0.198 96 E C 0.484 176.910 176.600 -0.289 0.000 1.007 96 E CA 0.970 57.321 56.400 -0.082 0.000 0.845 96 E CB -0.174 29.438 29.700 -0.146 0.000 0.766 96 E HN 0.585 nan 8.360 nan 0.000 0.507 97 H N -1.489 117.684 119.070 0.172 0.000 2.567 97 H HA 0.208 4.765 4.556 0.002 0.000 0.267 97 H C -0.729 174.714 175.328 0.192 0.000 1.148 97 H CA -0.172 55.990 56.048 0.190 0.000 1.031 97 H CB 0.959 30.849 29.762 0.214 0.000 1.691 97 H HN -0.140 nan 8.280 nan 0.000 0.588 98 T N 1.093 115.757 114.554 0.184 0.000 2.867 98 T HA 0.437 4.788 4.350 0.001 0.000 0.282 98 T C -0.064 174.654 174.700 0.029 0.000 1.000 98 T CA -0.603 61.550 62.100 0.089 0.000 1.042 98 T CB 2.129 70.970 68.868 -0.046 0.000 0.973 98 T HN -0.076 nan 8.240 nan 0.000 0.465 99 V N 3.783 123.701 119.914 0.006 0.000 2.435 99 V HA 0.485 4.605 4.120 0.001 0.000 0.290 99 V C -0.309 175.667 176.094 -0.196 0.000 1.030 99 V CA -0.869 61.363 62.300 -0.113 0.000 0.881 99 V CB 1.570 33.322 31.823 -0.118 0.000 0.983 99 V HN 0.693 nan 8.190 nan 0.000 0.445 100 L N 5.883 126.928 121.223 -0.296 0.000 2.295 100 L HA 0.602 4.943 4.340 0.001 0.000 0.285 100 L C -1.336 175.324 176.870 -0.350 0.000 1.035 100 L CA 0.138 54.858 54.840 -0.200 0.000 0.806 100 L CB 0.997 42.975 42.059 -0.135 0.000 1.214 100 L HN 0.556 nan 8.230 nan 0.000 0.426 101 Y N 4.814 125.103 120.300 -0.018 0.000 2.328 101 Y HA 0.649 5.200 4.550 0.001 0.000 0.336 101 Y C -0.197 175.733 175.900 0.051 0.000 0.960 101 Y CA -0.909 57.211 58.100 0.033 0.000 1.134 101 Y CB 1.803 40.289 38.460 0.043 0.000 1.166 101 Y HN 0.474 nan 8.280 nan 0.000 0.464 102 V N -1.081 118.951 119.914 0.196 0.000 3.049 102 V HA 0.493 4.613 4.120 0.001 0.000 0.309 102 V C 0.231 176.435 176.094 0.184 0.000 1.148 102 V CA -0.780 61.611 62.300 0.151 0.000 0.990 102 V CB 1.702 33.580 31.823 0.090 0.000 1.039 102 V HN 0.701 nan 8.190 nan 0.000 0.430 103 T N 1.726 116.359 114.554 0.131 0.000 2.904 103 T HA 0.112 4.463 4.350 0.001 0.000 0.267 103 T C 0.561 175.343 174.700 0.137 0.000 1.059 103 T CA 1.562 63.741 62.100 0.132 0.000 1.137 103 T CB -0.030 68.881 68.868 0.071 0.000 0.879 103 T HN 0.619 nan 8.240 nan 0.000 0.467 104 V N 1.309 121.267 119.914 0.074 0.000 2.735 104 V HA 0.306 4.427 4.120 0.001 0.000 0.310 104 V C -0.084 175.914 176.094 -0.161 0.000 1.061 104 V CA -1.598 60.710 62.300 0.013 0.000 0.913 104 V CB 2.053 33.872 31.823 -0.008 0.000 1.005 104 V HN 0.269 nan 8.190 nan 0.000 0.428 105 E N 4.632 124.555 120.200 -0.462 0.000 2.966 105 E HA -0.074 4.277 4.350 0.001 0.000 0.254 105 E C -2.292 174.086 176.600 -0.370 0.000 0.923 105 E CA -0.812 55.043 56.400 -0.908 0.000 0.960 105 E CB 0.549 29.797 29.700 -0.752 0.000 0.901 105 E HN 0.373 nan 8.360 nan 0.000 0.525 106 P HA -0.103 nan 4.420 nan 0.000 0.265 106 P C -0.232 177.001 177.300 -0.112 0.000 1.187 106 P CA -0.180 62.854 63.100 -0.110 0.000 0.766 106 P CB 0.255 31.925 31.700 -0.050 0.000 0.820 107 C N 2.777 122.037 119.300 -0.066 0.000 2.553 107 C HA 0.285 4.745 4.460 0.001 0.000 0.345 107 C C 2.043 176.820 174.990 -0.355 0.000 1.369 107 C CA -0.323 58.573 59.018 -0.202 0.000 2.447 107 C CB -0.985 26.736 27.740 -0.032 0.000 2.358 107 C HN 0.603 nan 8.230 nan 0.000 0.676 108 I N 0.806 120.912 120.570 -0.772 0.000 2.335 108 I HA -0.231 3.940 4.170 0.001 0.000 0.251 108 I C 2.659 178.584 176.117 -0.319 0.000 1.129 108 I CA 1.951 62.904 61.300 -0.577 0.000 1.402 108 I CB -0.301 37.229 38.000 -0.784 0.000 1.069 108 I HN 0.783 nan 8.210 nan 0.000 0.424 109 M N -0.504 118.925 119.600 -0.286 0.000 2.193 109 M HA -0.192 4.288 4.480 0.001 0.000 0.265 109 M C 2.412 178.664 176.300 -0.080 0.000 1.071 109 M CA 1.765 57.003 55.300 -0.103 0.000 1.140 109 M CB -0.078 32.500 32.600 -0.037 0.000 1.369 109 M HN 0.325 nan 8.290 nan 0.000 0.423 110 C N 0.524 119.782 119.300 -0.070 0.000 2.500 110 C HA 0.086 4.547 4.460 0.001 0.000 0.279 110 C C 2.977 177.953 174.990 -0.024 0.000 1.288 110 C CA 0.843 59.838 59.018 -0.037 0.000 1.710 110 C CB -1.307 26.438 27.740 0.009 0.000 2.052 110 C HN 0.722 nan 8.230 nan 0.000 0.488 111 A N 0.826 123.646 122.820 0.000 0.000 1.948 111 A HA -0.079 4.242 4.320 0.001 0.000 0.220 111 A C 2.310 179.977 177.584 0.138 0.000 1.177 111 A CA 2.348 54.463 52.037 0.130 0.000 0.636 111 A CB -0.824 18.240 19.000 0.106 0.000 0.815 111 A HN 0.608 nan 8.150 nan 0.000 0.449 112 A N -0.491 122.345 122.820 0.027 0.000 1.929 112 A HA 0.275 4.596 4.320 0.001 0.000 0.216 112 A C 2.494 180.082 177.584 0.008 0.000 1.176 112 A CA 1.747 53.796 52.037 0.020 0.000 0.628 112 A CB -0.960 18.029 19.000 -0.019 0.000 0.816 112 A HN 1.049 nan 8.150 nan 0.000 0.444 113 A N 0.329 123.133 122.820 -0.026 0.000 1.865 113 A HA -0.134 4.186 4.320 0.001 0.000 0.217 113 A C 2.138 179.670 177.584 -0.086 0.000 1.191 113 A CA 1.646 53.645 52.037 -0.064 0.000 0.623 113 A CB -0.777 18.176 19.000 -0.078 0.000 0.826 113 A HN 0.487 nan 8.150 nan 0.000 0.444 114 L N -1.329 119.843 121.223 -0.086 0.000 2.079 114 L HA -0.229 4.112 4.340 0.001 0.000 0.210 114 L C 2.872 179.703 176.870 -0.064 0.000 1.081 114 L CA 1.665 56.399 54.840 -0.177 0.000 0.752 114 L CB -0.629 41.173 42.059 -0.429 0.000 0.896 114 L HN 0.391 nan 8.230 nan 0.000 0.433 115 R N 0.101 120.681 120.500 0.134 0.000 2.081 115 R HA -0.126 4.215 4.340 0.001 0.000 0.235 115 R C 2.340 178.664 176.300 0.040 0.000 1.131 115 R CA 1.217 57.420 56.100 0.171 0.000 0.960 115 R CB -0.313 30.077 30.300 0.150 0.000 0.856 115 R HN 0.332 nan 8.270 nan 0.000 0.436 116 L N -0.069 121.147 121.223 -0.013 0.000 2.093 116 L HA -0.142 4.199 4.340 0.001 0.000 0.208 116 L C 2.329 179.138 176.870 -0.103 0.000 1.085 116 L CA 0.791 55.601 54.840 -0.051 0.000 0.755 116 L CB -0.215 41.807 42.059 -0.062 0.000 0.904 116 L HN 0.192 nan 8.230 nan 0.000 0.435 117 M N -0.353 119.145 119.600 -0.169 0.000 2.394 117 M HA -0.089 4.392 4.480 0.001 0.000 0.264 117 M C 0.800 177.012 176.300 -0.146 0.000 1.073 117 M CA 1.000 56.126 55.300 -0.291 0.000 1.111 117 M CB -0.621 31.672 32.600 -0.511 0.000 1.401 117 M HN 0.149 nan 8.290 nan 0.000 0.448 118 K N 0.079 120.442 120.400 -0.062 0.000 3.218 118 K HA -0.161 4.160 4.320 0.001 0.000 0.276 118 K C -0.660 175.945 176.600 0.008 0.000 1.173 118 K CA 0.016 56.303 56.287 -0.000 0.000 0.812 118 K CB -2.435 30.069 32.500 0.006 0.000 1.275 118 K HN 0.237 nan 8.250 nan 0.000 0.504 119 I N 2.278 122.825 120.570 -0.039 0.000 2.533 119 I HA -0.006 4.165 4.170 0.001 0.000 0.284 119 I C -0.395 175.684 176.117 -0.065 0.000 1.109 119 I CA -1.556 59.710 61.300 -0.057 0.000 1.412 119 I CB 0.521 38.427 38.000 -0.156 0.000 1.396 119 I HN 0.036 nan 8.210 nan 0.000 0.543 120 P HA -0.008 nan 4.420 nan 0.000 0.221 120 P C -0.064 177.279 177.300 0.072 0.000 1.155 120 P CA 0.708 63.841 63.100 0.056 0.000 0.812 120 P CB 0.612 32.336 31.700 0.039 0.000 0.801 121 L N -0.248 120.969 121.223 -0.009 0.000 2.431 121 L HA 0.524 4.865 4.340 0.001 0.000 0.266 121 L C -1.404 175.394 176.870 -0.120 0.000 0.978 121 L CA -0.995 53.837 54.840 -0.013 0.000 0.822 121 L CB 2.550 44.597 42.059 -0.020 0.000 1.310 121 L HN -0.376 nan 8.230 nan 0.000 0.409 122 V N 5.254 125.132 119.914 -0.060 0.000 2.483 122 V HA 0.556 4.677 4.120 0.001 0.000 0.297 122 V C -0.652 175.412 176.094 -0.050 0.000 1.027 122 V CA -0.672 61.572 62.300 -0.093 0.000 0.855 122 V CB 2.025 33.847 31.823 -0.001 0.000 0.995 122 V HN 0.536 nan 8.190 nan 0.000 0.424 123 V N 6.591 126.399 119.914 -0.175 0.000 2.394 123 V HA 0.588 4.708 4.120 0.001 0.000 0.282 123 V C -0.603 175.550 176.094 0.098 0.000 1.031 123 V CA -0.462 61.790 62.300 -0.079 0.000 0.881 123 V CB 1.189 32.944 31.823 -0.114 0.000 0.982 123 V HN 0.886 nan 8.190 nan 0.000 0.451 124 Y N 2.374 122.714 120.300 0.066 0.000 2.609 124 Y HA 0.893 5.444 4.550 0.001 0.000 0.342 124 Y C 0.586 176.569 175.900 0.138 0.000 1.058 124 Y CA -0.362 57.796 58.100 0.098 0.000 1.055 124 Y CB 1.627 40.130 38.460 0.071 0.000 1.292 124 Y HN 0.584 nan 8.280 nan 0.000 0.476 125 G N 0.310 109.365 108.800 0.425 0.000 2.568 125 G HA2 0.184 4.144 3.960 0.001 0.000 0.212 125 G HA3 0.184 4.144 3.960 0.001 0.000 0.212 125 G C -0.088 175.007 174.900 0.325 0.000 1.821 125 G CA 0.074 45.345 45.100 0.285 0.000 0.904 125 G HN 1.148 nan 8.290 nan 0.000 0.566 126 C N -0.749 118.719 119.300 0.280 0.000 2.403 126 C HA 0.689 5.150 4.460 0.001 0.000 0.361 126 C C 0.191 175.346 174.990 0.275 0.000 1.274 126 C CA -1.231 57.927 59.018 0.233 0.000 2.433 126 C CB 0.951 28.776 27.740 0.141 0.000 2.323 126 C HN 0.489 nan 8.230 nan 0.000 0.614 127 Q N 1.952 121.879 119.800 0.210 0.000 2.340 127 Q HA 0.207 4.548 4.340 0.001 0.000 0.249 127 Q C -0.323 175.723 176.000 0.076 0.000 0.957 127 Q CA 0.281 56.174 55.803 0.150 0.000 0.882 127 Q CB 0.579 29.398 28.738 0.136 0.000 1.235 127 Q HN 0.806 nan 8.270 nan 0.000 0.439 128 N N 2.167 120.877 118.700 0.017 0.000 2.918 128 N HA 0.015 4.756 4.740 0.001 0.000 0.247 128 N C 0.294 175.844 175.510 0.066 0.000 1.117 128 N CA 0.095 53.169 53.050 0.039 0.000 1.005 128 N CB 0.360 38.840 38.487 -0.012 0.000 1.297 128 N HN 0.454 nan 8.380 nan 0.000 0.513 129 E N 1.215 121.463 120.200 0.080 0.000 2.204 129 E HA -0.110 4.241 4.350 0.001 0.000 0.195 129 E C 1.216 177.860 176.600 0.072 0.000 0.990 129 E CA 0.890 57.330 56.400 0.067 0.000 0.821 129 E CB 0.384 30.117 29.700 0.054 0.000 0.750 129 E HN 0.534 nan 8.360 nan 0.000 0.477 130 R N -0.737 119.817 120.500 0.089 0.000 2.075 130 R HA -0.024 4.317 4.340 0.001 0.000 0.226 130 R C 1.010 177.448 176.300 0.230 0.000 1.114 130 R CA 0.841 57.000 56.100 0.098 0.000 0.972 130 R CB 0.182 30.518 30.300 0.060 0.000 0.869 130 R HN 0.081 nan 8.270 nan 0.000 0.437 131 F N -0.062 119.902 119.950 0.022 0.000 2.895 131 F HA 0.364 4.892 4.527 0.001 0.000 0.334 131 F C -0.122 175.692 175.800 0.024 0.000 1.252 131 F CA -0.935 57.083 58.000 0.029 0.000 1.056 131 F CB 0.385 39.418 39.000 0.054 0.000 1.311 131 F HN -0.121 nan 8.300 nan 0.000 0.506 132 G N 0.372 109.180 108.800 0.013 0.000 2.406 132 G HA2 0.391 4.351 3.960 0.001 0.000 0.251 132 G HA3 0.391 4.351 3.960 0.001 0.000 0.251 132 G C 0.908 175.724 174.900 -0.140 0.000 1.271 132 G CA 0.134 45.178 45.100 -0.094 0.000 0.859 132 G HN 0.473 nan 8.290 nan 0.000 0.540 133 G N -0.503 108.198 108.800 -0.165 0.000 3.605 133 G HA2 0.229 4.190 3.960 0.001 0.000 0.277 133 G HA3 0.229 4.190 3.960 0.001 0.000 0.277 133 G C 0.560 175.416 174.900 -0.074 0.000 1.093 133 G CA 0.001 45.020 45.100 -0.134 0.000 0.821 133 G HN 0.655 nan 8.290 nan 0.000 0.532 134 C N 0.054 119.322 119.300 -0.053 0.000 2.863 134 C HA 0.674 5.134 4.460 0.001 0.000 0.284 134 C C 1.773 176.777 174.990 0.024 0.000 1.426 134 C CA -0.079 58.938 59.018 -0.002 0.000 1.782 134 C CB -0.521 27.281 27.740 0.102 0.000 2.554 134 C HN 0.624 nan 8.230 nan 0.000 0.566 135 G N 0.530 109.330 108.800 -0.000 0.000 2.901 135 G HA2 -0.184 3.777 3.960 0.001 0.000 0.194 135 G HA3 -0.184 3.777 3.960 0.001 0.000 0.194 135 G C 1.105 176.017 174.900 0.020 0.000 1.020 135 G CA 0.472 45.580 45.100 0.015 0.000 0.787 135 G HN 0.278 nan 8.290 nan 0.000 0.477 136 S N 0.156 115.870 115.700 0.023 0.000 2.336 136 S HA -0.016 4.455 4.470 0.001 0.000 0.214 136 S C 2.323 176.940 174.600 0.027 0.000 1.032 136 S CA 1.993 60.212 58.200 0.031 0.000 1.001 136 S CB -0.305 62.915 63.200 0.033 0.000 0.953 136 S HN 0.484 nan 8.310 nan 0.000 0.430 137 V N 0.224 120.151 119.914 0.022 0.000 2.575 137 V HA 0.354 4.475 4.120 0.001 0.000 0.242 137 V C 0.519 176.620 176.094 0.012 0.000 1.045 137 V CA 0.776 63.096 62.300 0.035 0.000 1.065 137 V CB -0.348 31.523 31.823 0.080 0.000 0.717 137 V HN 0.217 nan 8.190 nan 0.000 0.467 138 L N -0.425 120.788 121.223 -0.018 0.000 2.479 138 L HA 0.519 4.860 4.340 0.001 0.000 0.255 138 L C -0.865 175.975 176.870 -0.050 0.000 1.026 138 L CA -0.416 54.405 54.840 -0.031 0.000 0.842 138 L CB 2.434 44.468 42.059 -0.041 0.000 1.444 138 L HN -0.059 nan 8.230 nan 0.000 0.409 139 N N 1.758 120.424 118.700 -0.056 0.000 2.976 139 N HA 0.260 5.001 4.740 0.001 0.000 0.255 139 N C 0.602 176.044 175.510 -0.113 0.000 1.312 139 N CA -0.199 52.802 53.050 -0.082 0.000 0.897 139 N CB 0.650 39.094 38.487 -0.071 0.000 1.184 139 N HN 0.511 nan 8.380 nan 0.000 0.497 140 I N 0.805 121.304 120.570 -0.118 0.000 2.394 140 I HA -0.170 4.000 4.170 0.001 0.000 0.251 140 I C 2.205 178.182 176.117 -0.234 0.000 1.136 140 I CA 0.618 61.844 61.300 -0.123 0.000 1.425 140 I CB -1.187 36.766 38.000 -0.077 0.000 1.079 140 I HN 0.363 nan 8.210 nan 0.000 0.425 141 A N 1.420 124.006 122.820 -0.390 0.000 1.869 141 A HA -0.257 4.064 4.320 0.001 0.000 0.218 141 A C 2.392 179.587 177.584 -0.648 0.000 1.203 141 A CA 2.893 54.369 52.037 -0.936 0.000 0.638 141 A CB -0.885 17.618 19.000 -0.828 0.000 0.831 141 A HN 0.547 nan 8.150 nan 0.000 0.450 142 S N -0.997 114.493 115.700 -0.351 0.000 2.556 142 S HA 0.584 5.054 4.470 0.001 0.000 0.216 142 S C 0.807 175.321 174.600 -0.143 0.000 0.970 142 S CA 0.408 58.478 58.200 -0.217 0.000 0.912 142 S CB -0.595 62.516 63.200 -0.148 0.000 0.790 142 S HN 1.002 nan 8.310 nan 0.000 0.504 143 A N 2.089 124.825 122.820 -0.140 0.000 2.531 143 A HA 0.263 4.584 4.320 0.001 0.000 0.236 143 A C 0.195 177.737 177.584 -0.070 0.000 1.062 143 A CA 0.046 52.029 52.037 -0.090 0.000 0.760 143 A CB -0.202 18.750 19.000 -0.081 0.000 0.995 143 A HN 0.425 nan 8.150 nan 0.000 0.501 144 D N 2.032 122.402 120.400 -0.049 0.000 2.453 144 D HA 0.390 5.031 4.640 0.001 0.000 0.223 144 D C -0.835 175.448 176.300 -0.029 0.000 1.183 144 D CA 0.293 54.271 54.000 -0.036 0.000 0.933 144 D CB -0.502 40.281 40.800 -0.029 0.000 1.038 144 D HN 0.336 nan 8.370 nan 0.000 0.513 145 L N 5.501 126.708 121.223 -0.027 0.000 2.427 145 L HA 0.339 4.680 4.340 0.001 0.000 0.264 145 L C -1.513 175.349 176.870 -0.014 0.000 0.989 145 L CA -1.650 53.178 54.840 -0.020 0.000 0.865 145 L CB 2.142 44.188 42.059 -0.021 0.000 1.209 145 L HN 0.188 nan 8.230 nan 0.000 0.430 146 P HA -0.068 nan 4.420 nan 0.000 0.215 146 P C 0.482 177.779 177.300 -0.004 0.000 1.153 146 P CA 1.213 64.309 63.100 -0.007 0.000 0.853 146 P CB 0.264 31.961 31.700 -0.006 0.000 0.788 147 N N -1.174 117.523 118.700 -0.005 0.000 2.275 147 N HA 0.073 4.814 4.740 0.001 0.000 0.236 147 N C -0.341 175.166 175.510 -0.004 0.000 1.154 147 N CA 0.381 53.429 53.050 -0.003 0.000 0.866 147 N CB 0.485 38.970 38.487 -0.003 0.000 1.093 147 N HN 0.208 nan 8.380 nan 0.000 0.515 148 T N -2.271 112.281 114.554 -0.004 0.000 3.038 148 T HA 0.599 4.950 4.350 0.001 0.000 0.344 148 T C 0.679 175.380 174.700 0.001 0.000 1.054 148 T CA -0.268 61.830 62.100 -0.005 0.000 1.092 148 T CB 1.753 70.617 68.868 -0.007 0.000 1.031 148 T HN 0.244 nan 8.240 nan 0.000 0.482 149 G N 3.239 112.040 108.800 0.001 0.000 2.578 149 G HA2 -0.201 3.760 3.960 0.001 0.000 0.275 149 G HA3 -0.201 3.760 3.960 0.001 0.000 0.275 149 G C -0.578 174.334 174.900 0.020 0.000 1.271 149 G CA -0.327 44.779 45.100 0.010 0.000 0.941 149 G HN 0.983 nan 8.290 nan 0.000 0.564 150 R N 0.598 121.125 120.500 0.044 0.000 2.744 150 R HA 0.544 4.885 4.340 0.001 0.000 0.279 150 R C -2.360 173.989 176.300 0.081 0.000 0.977 150 R CA -1.583 54.546 56.100 0.049 0.000 0.906 150 R CB 2.544 32.874 30.300 0.050 0.000 1.197 150 R HN 0.532 nan 8.270 nan 0.000 0.463 151 P HA 0.082 nan 4.420 nan 0.000 0.272 151 P C -1.116 176.221 177.300 0.062 0.000 1.223 151 P CA 0.112 63.190 63.100 -0.037 0.000 0.784 151 P CB 0.437 32.095 31.700 -0.070 0.000 0.923 152 F N -1.525 118.418 119.950 -0.012 0.000 2.640 152 F HA 0.759 5.287 4.527 0.001 0.000 0.324 152 F C -0.465 175.332 175.800 -0.004 0.000 1.077 152 F CA -1.635 56.359 58.000 -0.009 0.000 0.965 152 F CB 0.944 39.938 39.000 -0.009 0.000 1.351 152 F HN 0.114 nan 8.300 nan 0.000 0.487 153 Q N 0.643 120.614 119.800 0.285 0.000 2.266 153 Q HA 0.648 4.989 4.340 0.001 0.000 0.261 153 Q C -1.515 174.632 176.000 0.244 0.000 0.985 153 Q CA -0.328 55.566 55.803 0.152 0.000 0.873 153 Q CB 1.842 30.627 28.738 0.079 0.000 1.306 153 Q HN 0.922 nan 8.270 nan 0.000 0.447 154 C N 2.743 122.134 119.300 0.151 0.000 2.614 154 C HA 0.656 5.116 4.460 0.001 0.000 0.320 154 C C -0.505 174.489 174.990 0.007 0.000 1.200 154 C CA -0.777 58.326 59.018 0.142 0.000 1.700 154 C CB 0.789 28.664 27.740 0.224 0.000 2.275 154 C HN 0.759 nan 8.230 nan 0.000 0.492 155 I N 4.213 124.742 120.570 -0.069 0.000 2.537 155 I HA 0.258 4.429 4.170 0.001 0.000 0.276 155 I C -2.137 173.791 176.117 -0.316 0.000 1.063 155 I CA -1.329 59.893 61.300 -0.130 0.000 1.144 155 I CB 1.026 38.983 38.000 -0.071 0.000 1.252 155 I HN 0.409 nan 8.210 nan 0.000 0.480 156 P HA 0.235 nan 4.420 nan 0.000 0.274 156 P C 0.742 177.853 177.300 -0.315 0.000 1.256 156 P CA 0.286 62.879 63.100 -0.845 0.000 0.795 156 P CB 1.210 32.460 31.700 -0.751 0.000 1.038 157 G N -1.367 107.308 108.800 -0.207 0.000 2.163 157 G HA2 -0.247 3.714 3.960 0.001 0.000 0.213 157 G HA3 -0.247 3.714 3.960 0.001 0.000 0.213 157 G C -0.400 174.513 174.900 0.022 0.000 0.991 157 G CA -0.225 44.851 45.100 -0.040 0.000 0.653 157 G HN 0.591 nan 8.290 nan 0.000 0.518 158 Y N 2.449 122.728 120.300 -0.035 0.000 2.486 158 Y HA 0.493 5.044 4.550 0.002 0.000 0.348 158 Y C 1.398 177.315 175.900 0.028 0.000 1.000 158 Y CA -0.107 57.995 58.100 0.004 0.000 1.253 158 Y CB 0.180 38.656 38.460 0.026 0.000 1.140 158 Y HN 0.347 nan 8.280 nan 0.000 0.526 159 R N 3.228 123.441 120.500 -0.477 0.000 3.333 159 R HA -0.285 4.056 4.340 0.001 0.000 0.256 159 R C 1.086 177.338 176.300 -0.081 0.000 1.010 159 R CA 0.445 56.367 56.100 -0.297 0.000 0.680 159 R CB -1.680 28.427 30.300 -0.322 0.000 1.102 159 R HN 0.787 nan 8.270 nan 0.000 0.440 160 A N 0.724 123.522 122.820 -0.037 0.000 1.933 160 A HA -0.194 4.127 4.320 0.001 0.000 0.218 160 A C 1.950 179.550 177.584 0.026 0.000 1.175 160 A CA 1.521 53.578 52.037 0.032 0.000 0.628 160 A CB -0.141 18.886 19.000 0.045 0.000 0.814 160 A HN 0.582 nan 8.150 nan 0.000 0.444 161 E N -0.132 120.067 120.200 -0.002 0.000 2.033 161 E HA -0.255 4.096 4.350 0.001 0.000 0.199 161 E C 2.033 178.640 176.600 0.011 0.000 1.011 161 E CA 1.674 58.076 56.400 0.005 0.000 0.815 161 E CB -0.283 29.411 29.700 -0.011 0.000 0.755 161 E HN 0.753 nan 8.360 nan 0.000 0.451 162 E N 0.650 120.848 120.200 -0.003 0.000 2.023 162 E HA -0.219 4.132 4.350 0.001 0.000 0.196 162 E C 2.149 178.763 176.600 0.023 0.000 1.003 162 E CA 1.010 57.414 56.400 0.006 0.000 0.809 162 E CB -0.230 29.466 29.700 -0.007 0.000 0.755 162 E HN 0.245 nan 8.360 nan 0.000 0.449 163 A N 1.001 123.840 122.820 0.031 0.000 1.903 163 A HA -0.232 4.089 4.320 0.001 0.000 0.219 163 A C 2.483 180.097 177.584 0.051 0.000 1.191 163 A CA 1.849 53.914 52.037 0.047 0.000 0.638 163 A CB -1.042 18.004 19.000 0.076 0.000 0.823 163 A HN 0.237 nan 8.150 nan 0.000 0.451 164 V N -0.208 119.742 119.914 0.061 0.000 2.427 164 V HA -0.209 3.912 4.120 0.001 0.000 0.248 164 V C 2.336 178.470 176.094 0.067 0.000 1.051 164 V CA 2.536 64.881 62.300 0.075 0.000 1.048 164 V CB -0.442 31.427 31.823 0.078 0.000 0.666 164 V HN 0.727 nan 8.190 nan 0.000 0.456 165 E N -0.925 119.304 120.200 0.049 0.000 2.204 165 E HA -0.222 4.129 4.350 0.001 0.000 0.195 165 E C 2.190 178.816 176.600 0.043 0.000 0.990 165 E CA 1.457 57.884 56.400 0.045 0.000 0.821 165 E CB -0.072 29.648 29.700 0.032 0.000 0.750 165 E HN 0.588 nan 8.360 nan 0.000 0.477 166 M N -0.086 119.534 119.600 0.033 0.000 2.236 166 M HA -0.095 4.385 4.480 0.001 0.000 0.266 166 M C 2.211 178.517 176.300 0.011 0.000 1.070 166 M CA 0.862 56.173 55.300 0.019 0.000 1.137 166 M CB 0.060 32.660 32.600 0.001 0.000 1.378 166 M HN 0.164 nan 8.290 nan 0.000 0.426 167 L N -0.160 121.068 121.223 0.008 0.000 2.056 167 L HA -0.224 4.117 4.340 0.001 0.000 0.207 167 L C 2.396 179.275 176.870 0.015 0.000 1.078 167 L CA 1.327 56.148 54.840 -0.032 0.000 0.749 167 L CB -0.450 41.653 42.059 0.074 0.000 0.901 167 L HN 0.267 nan 8.230 nan 0.000 0.433 168 K N -0.894 119.578 120.400 0.120 0.000 2.026 168 K HA -0.199 4.121 4.320 0.001 0.000 0.208 168 K C 2.157 178.825 176.600 0.113 0.000 1.048 168 K CA 1.926 58.316 56.287 0.172 0.000 0.929 168 K CB -0.354 32.220 32.500 0.122 0.000 0.713 168 K HN 0.194 nan 8.250 nan 0.000 0.439 169 T N 0.496 115.092 114.554 0.070 0.000 2.720 169 T HA -0.198 4.153 4.350 0.001 0.000 0.268 169 T C 1.600 176.322 174.700 0.036 0.000 1.037 169 T CA 1.322 63.453 62.100 0.050 0.000 1.144 169 T CB -0.300 68.596 68.868 0.048 0.000 0.864 169 T HN 0.259 nan 8.240 nan 0.000 0.444 170 F N 0.933 120.795 119.950 -0.146 0.000 2.216 170 F HA 0.070 4.598 4.527 0.001 0.000 0.300 170 F C 0.602 176.283 175.800 -0.199 0.000 1.085 170 F CA 0.642 58.508 58.000 -0.225 0.000 1.326 170 F CB -0.526 38.244 39.000 -0.383 0.000 1.027 170 F HN 0.282 nan 8.300 nan 0.000 0.497 171 Y N 2.807 122.968 120.300 -0.233 0.000 2.851 171 Y HA 0.274 4.825 4.550 0.001 0.000 0.369 171 Y C -0.038 175.729 175.900 -0.221 0.000 1.226 171 Y CA -0.372 57.531 58.100 -0.329 0.000 1.949 171 Y CB -0.716 37.682 38.460 -0.103 0.000 2.059 171 Y HN -0.012 nan 8.280 nan 0.000 0.420 172 K N 0.000 120.304 120.400 -0.161 0.000 2.780 172 K HA 0.000 4.321 4.320 0.001 0.000 0.191 172 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 172 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543