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 2q2x_1_A DATA FIRST_RESID 16 DATA SEQUENCE AVVQLTELGN GVVQITXKDE SSRNGFSPSI VEGLRHCFSV VAQNQQYKVV DATA SEQUENCE ILTGYGNYFS SGASKEYLIR KTRGEVEVLD LSGLILDCEI PIIAAXQGHS DATA SEQUENCE FGGGLLLGLY ADFVVFSQES VYATNFXKYG FTPVGATSLI LREKLGSELA DATA SEQUENCE QEXIYTGENY RGKELAERGI PFPVVSRQDV LNYAQQLGQK IAKSPRLSLV DATA SEQUENCE ALKQHLSADI KAKFPEAIKK ELEIHQVTFN QPEIASRIQQ EF 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.569 177.584 -0.024 0.000 1.274 16 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 16 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 17 V N -1.283 118.620 119.914 -0.019 0.000 3.041 17 V HA 0.278 4.398 4.120 -0.001 0.000 0.260 17 V C 0.495 176.583 176.094 -0.011 0.000 1.105 17 V CA 1.074 63.362 62.300 -0.020 0.000 1.125 17 V CB -0.149 31.668 31.823 -0.011 0.000 0.730 17 V HN 0.441 nan 8.190 nan 0.000 0.479 18 V N 2.430 122.346 119.914 0.002 0.000 2.409 18 V HA 0.538 4.658 4.120 -0.001 0.000 0.290 18 V C -0.728 175.372 176.094 0.009 0.000 1.017 18 V CA -0.533 61.771 62.300 0.005 0.000 0.841 18 V CB 1.344 33.180 31.823 0.022 0.000 1.003 18 V HN 0.460 nan 8.190 nan 0.000 0.426 19 Q N 3.549 123.340 119.800 -0.014 0.000 2.337 19 Q HA 0.571 4.910 4.340 -0.001 0.000 0.266 19 Q C -1.166 174.804 176.000 -0.050 0.000 1.023 19 Q CA -0.904 54.889 55.803 -0.016 0.000 0.829 19 Q CB 3.211 31.937 28.738 -0.019 0.000 1.306 19 Q HN 0.605 nan 8.270 nan 0.000 0.449 20 L N 2.654 123.842 121.223 -0.057 0.000 2.272 20 L HA 0.483 4.823 4.340 -0.001 0.000 0.289 20 L C -0.622 176.200 176.870 -0.081 0.000 1.032 20 L CA 0.120 54.896 54.840 -0.107 0.000 0.810 20 L CB 1.291 43.269 42.059 -0.135 0.000 1.205 20 L HN 0.687 nan 8.230 nan 0.000 0.422 21 T N 0.990 115.483 114.554 -0.101 0.000 2.876 21 T HA 0.584 4.933 4.350 -0.001 0.000 0.289 21 T C -0.363 174.267 174.700 -0.116 0.000 1.014 21 T CA -0.874 61.179 62.100 -0.078 0.000 0.986 21 T CB 1.310 70.148 68.868 -0.049 0.000 1.021 21 T HN 0.612 nan 8.240 nan 0.000 0.458 22 E N 1.420 121.570 120.200 -0.083 0.000 2.259 22 E HA 0.293 4.643 4.350 -0.001 0.000 0.281 22 E C -0.104 176.462 176.600 -0.058 0.000 1.027 22 E CA -0.647 55.700 56.400 -0.090 0.000 0.838 22 E CB 1.099 30.794 29.700 -0.009 0.000 1.066 22 E HN 0.347 nan 8.360 nan 0.000 0.401 23 L N 2.035 123.217 121.223 -0.068 0.000 2.664 23 L HA 0.271 4.610 4.340 -0.001 0.000 0.233 23 L C 0.624 177.479 176.870 -0.024 0.000 1.113 23 L CA 0.680 55.494 54.840 -0.043 0.000 0.896 23 L CB 0.108 42.137 42.059 -0.050 0.000 1.163 23 L HN 0.786 nan 8.230 nan 0.000 0.497 24 G N -0.109 108.682 108.800 -0.015 0.000 2.697 24 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.686 24 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.686 24 G C 0.041 174.944 174.900 0.004 0.000 1.179 24 G CA -0.436 44.665 45.100 0.003 0.000 0.765 24 G HN 0.114 nan 8.290 nan 0.000 0.649 25 N N -0.823 117.888 118.700 0.019 0.000 2.776 25 N HA -0.116 4.623 4.740 -0.001 0.000 0.250 25 N C 1.809 177.341 175.510 0.036 0.000 1.112 25 N CA 3.043 56.105 53.050 0.020 0.000 0.733 25 N CB -1.216 37.273 38.487 0.004 0.000 1.097 25 N HN 2.680 nan 8.380 nan 0.000 0.558 26 G N -2.242 106.599 108.800 0.069 0.000 2.184 26 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 26 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 26 G C 0.047 174.975 174.900 0.047 0.000 0.975 26 G CA 0.389 45.565 45.100 0.126 0.000 0.642 26 G HN 0.520 nan 8.290 nan 0.000 0.536 27 V N 1.725 121.628 119.914 -0.019 0.000 2.432 27 V HA 0.563 4.683 4.120 -0.001 0.000 0.271 27 V C 0.969 176.965 176.094 -0.163 0.000 1.046 27 V CA -0.104 62.152 62.300 -0.073 0.000 0.945 27 V CB 1.193 32.986 31.823 -0.051 0.000 0.992 27 V HN 0.997 nan 8.190 nan 0.000 0.471 28 V N 2.810 122.568 119.914 -0.261 0.000 3.019 28 V HA 0.717 4.836 4.120 -0.001 0.000 0.317 28 V C -0.591 175.374 176.094 -0.214 0.000 1.094 28 V CA -0.815 61.280 62.300 -0.342 0.000 1.000 28 V CB 1.871 33.277 31.823 -0.695 0.000 1.060 28 V HN 0.846 nan 8.190 nan 0.000 0.443 29 Q N 1.428 121.117 119.800 -0.185 0.000 2.340 29 Q HA 0.657 4.997 4.340 -0.001 0.000 0.268 29 Q C -1.636 174.280 176.000 -0.141 0.000 1.031 29 Q CA -0.737 54.996 55.803 -0.118 0.000 0.804 29 Q CB 2.166 30.866 28.738 -0.063 0.000 1.286 29 Q HN 0.881 nan 8.270 nan 0.000 0.448 30 I N 3.648 124.137 120.570 -0.135 0.000 2.328 30 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 30 I C -0.255 175.825 176.117 -0.061 0.000 1.012 30 I CA -0.209 60.997 61.300 -0.156 0.000 1.195 30 I CB 1.783 39.599 38.000 -0.307 0.000 1.350 30 I HN 0.623 nan 8.210 nan 0.000 0.464 34 D N 3.179 123.585 120.400 0.010 0.000 2.408 34 D HA 0.170 4.810 4.640 -0.001 0.000 0.261 34 D C 0.446 176.748 176.300 0.003 0.000 1.190 34 D CA -0.332 53.666 54.000 -0.003 0.000 0.910 34 D CB 1.278 42.078 40.800 0.000 0.000 1.097 34 D HN 0.481 nan 8.370 nan 0.000 0.522 35 E N 0.849 121.055 120.200 0.010 0.000 2.208 35 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 35 E C 1.714 178.314 176.600 0.000 0.000 0.988 35 E CA 0.844 57.265 56.400 0.035 0.000 0.828 35 E CB 0.282 30.019 29.700 0.061 0.000 0.763 35 E HN 0.559 nan 8.360 nan 0.000 0.478 36 S N 1.013 116.709 115.700 -0.007 0.000 2.368 36 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 36 S C 2.158 176.738 174.600 -0.033 0.000 1.030 36 S CA 1.500 59.694 58.200 -0.010 0.000 0.999 36 S CB -0.305 62.894 63.200 -0.001 0.000 0.844 36 S HN 0.228 nan 8.310 nan 0.000 0.459 37 S N 0.523 116.195 115.700 -0.047 0.000 2.556 37 S HA 0.320 4.789 4.470 -0.001 0.000 0.216 37 S C 0.512 175.016 174.600 -0.161 0.000 0.970 37 S CA -0.370 57.786 58.200 -0.074 0.000 0.912 37 S CB -0.415 62.761 63.200 -0.039 0.000 0.790 37 S HN 0.483 nan 8.310 nan 0.000 0.504 38 R N 1.398 121.774 120.500 -0.207 0.000 3.332 38 R HA -0.128 4.211 4.340 -0.001 0.000 0.263 38 R C -0.708 175.409 176.300 -0.304 0.000 1.053 38 R CA 0.449 56.276 56.100 -0.456 0.000 0.705 38 R CB -2.707 27.041 30.300 -0.920 0.000 1.166 38 R HN 0.437 nan 8.270 nan 0.000 0.427 39 N N -1.944 116.695 118.700 -0.101 0.000 2.721 39 N HA -0.157 4.582 4.740 -0.001 0.000 0.249 39 N C 0.473 175.962 175.510 -0.036 0.000 1.072 39 N CA 1.563 54.597 53.050 -0.026 0.000 0.710 39 N CB -0.898 37.602 38.487 0.021 0.000 0.993 39 N HN 0.692 nan 8.380 nan 0.000 0.547 40 G N -1.081 107.676 108.800 -0.071 0.000 2.616 40 G HA2 0.368 4.327 3.960 -0.001 0.000 0.268 40 G HA3 0.368 4.327 3.960 -0.001 0.000 0.268 40 G C 0.109 175.043 174.900 0.058 0.000 1.213 40 G CA -0.522 44.516 45.100 -0.103 0.000 0.926 40 G HN 0.155 nan 8.290 nan 0.000 0.523 41 F N 1.557 121.456 119.950 -0.084 0.000 2.651 41 F HA 0.209 4.735 4.527 -0.001 0.000 0.369 41 F C 1.667 177.389 175.800 -0.131 0.000 1.187 41 F CA -1.258 56.675 58.000 -0.112 0.000 1.335 41 F CB -1.285 37.621 39.000 -0.155 0.000 1.707 41 F HN 0.279 nan 8.300 nan 0.000 0.637 42 S N 0.295 116.053 115.700 0.097 0.000 2.593 42 S HA 0.265 4.735 4.470 -0.001 0.000 0.269 42 S C -1.547 173.081 174.600 0.045 0.000 1.334 42 S CA -1.086 57.144 58.200 0.051 0.000 1.015 42 S CB 1.306 64.529 63.200 0.037 0.000 0.912 42 S HN 0.089 nan 8.310 nan 0.000 0.541 43 P HA -0.153 nan 4.420 nan 0.000 0.216 43 P C 1.725 179.040 177.300 0.024 0.000 1.150 43 P CA 1.863 64.984 63.100 0.036 0.000 0.843 43 P CB -0.217 31.509 31.700 0.042 0.000 0.787 44 S N -1.676 114.038 115.700 0.023 0.000 2.414 44 S HA -0.059 4.410 4.470 -0.001 0.000 0.227 44 S C 1.968 176.580 174.600 0.020 0.000 1.022 44 S CA 0.655 58.864 58.200 0.015 0.000 0.958 44 S CB -1.219 61.986 63.200 0.009 0.000 0.797 44 S HN -0.070 nan 8.310 nan 0.000 0.493 45 I N 2.014 122.602 120.570 0.030 0.000 2.202 45 I HA -0.081 4.088 4.170 -0.001 0.000 0.242 45 I C 2.492 178.624 176.117 0.024 0.000 1.091 45 I CA 0.940 62.264 61.300 0.040 0.000 1.368 45 I CB -1.217 36.830 38.000 0.078 0.000 1.058 45 I HN 0.230 nan 8.210 nan 0.000 0.410 46 V N 0.645 120.560 119.914 0.001 0.000 2.358 46 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 46 V C 2.523 178.618 176.094 0.001 0.000 1.047 46 V CA 1.795 64.070 62.300 -0.042 0.000 1.035 46 V CB -0.687 31.095 31.823 -0.068 0.000 0.658 46 V HN 0.448 nan 8.190 nan 0.000 0.452 47 E N 0.466 120.677 120.200 0.017 0.000 2.072 47 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 47 E C 2.295 178.937 176.600 0.071 0.000 0.985 47 E CA 1.349 57.770 56.400 0.034 0.000 0.801 47 E CB -0.390 29.320 29.700 0.017 0.000 0.750 47 E HN 0.579 nan 8.360 nan 0.000 0.452 48 G N 1.071 109.908 108.800 0.062 0.000 2.408 48 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 48 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 48 G C 1.579 176.550 174.900 0.118 0.000 1.150 48 G CA 0.481 45.637 45.100 0.093 0.000 0.776 48 G HN 0.170 nan 8.290 nan 0.000 0.542 49 L N -0.293 120.994 121.223 0.107 0.000 1.994 49 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 49 L C 3.195 180.216 176.870 0.251 0.000 1.071 49 L CA 1.146 56.098 54.840 0.187 0.000 0.745 49 L CB -0.341 41.809 42.059 0.152 0.000 0.892 49 L HN 0.130 nan 8.230 nan 0.000 0.431 50 R N -1.202 119.389 120.500 0.152 0.000 2.105 50 R HA -0.242 4.098 4.340 -0.001 0.000 0.239 50 R C 2.300 178.694 176.300 0.156 0.000 1.135 50 R CA 1.755 57.936 56.100 0.135 0.000 0.967 50 R CB -0.605 29.738 30.300 0.072 0.000 0.861 50 R HN 0.417 nan 8.270 nan 0.000 0.442 51 H N 0.020 119.127 119.070 0.062 0.000 2.299 51 H HA -0.079 4.477 4.556 0.000 0.000 0.302 51 H C 1.951 177.299 175.328 0.033 0.000 1.078 51 H CA 1.877 57.948 56.048 0.039 0.000 1.323 51 H CB -0.439 29.334 29.762 0.017 0.000 1.381 51 H HN 0.132 nan 8.280 nan 0.000 0.498 52 C N -0.030 119.175 119.300 -0.158 0.000 2.413 52 C HA -0.098 4.361 4.460 -0.001 0.000 0.277 52 C C 2.620 177.440 174.990 -0.284 0.000 1.265 52 C CA 0.995 59.837 59.018 -0.294 0.000 1.752 52 C CB -1.511 26.083 27.740 -0.244 0.000 1.998 52 C HN 0.528 nan 8.230 nan 0.000 0.489 53 F N 1.750 121.657 119.950 -0.072 0.000 2.293 53 F HA -0.090 4.437 4.527 -0.001 0.000 0.297 53 F C 2.726 178.501 175.800 -0.042 0.000 1.089 53 F CA 1.590 59.566 58.000 -0.040 0.000 1.377 53 F CB -0.558 38.426 39.000 -0.026 0.000 1.051 53 F HN 0.262 nan 8.300 nan 0.000 0.511 54 S N -0.506 115.248 115.700 0.091 0.000 2.402 54 S HA -0.116 4.354 4.470 -0.001 0.000 0.229 54 S C 2.059 176.648 174.600 -0.018 0.000 1.021 54 S CA 1.238 59.461 58.200 0.037 0.000 0.974 54 S CB -1.003 62.217 63.200 0.034 0.000 0.800 54 S HN 0.113 nan 8.310 nan 0.000 0.484 55 V N 1.887 121.733 119.914 -0.112 0.000 2.287 55 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 55 V C 2.713 178.817 176.094 0.016 0.000 1.053 55 V CA 1.795 64.037 62.300 -0.098 0.000 1.027 55 V CB -0.907 30.795 31.823 -0.202 0.000 0.646 55 V HN 0.480 nan 8.190 nan 0.000 0.447 56 V N 0.419 120.365 119.914 0.053 0.000 2.287 56 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 56 V C 2.717 178.879 176.094 0.113 0.000 1.053 56 V CA 2.169 64.571 62.300 0.171 0.000 1.027 56 V CB -1.231 30.663 31.823 0.119 0.000 0.646 56 V HN 0.580 nan 8.190 nan 0.000 0.447 57 A N -0.929 121.940 122.820 0.082 0.000 1.972 57 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 57 A C 2.153 179.745 177.584 0.013 0.000 1.169 57 A CA 1.983 54.052 52.037 0.054 0.000 0.635 57 A CB -0.405 18.626 19.000 0.052 0.000 0.810 57 A HN 0.660 nan 8.150 nan 0.000 0.446 58 Q N -0.737 119.059 119.800 -0.007 0.000 2.212 58 Q HA 0.019 4.358 4.340 -0.001 0.000 0.199 58 Q C 0.643 176.596 176.000 -0.078 0.000 0.950 58 Q CA 0.326 56.109 55.803 -0.034 0.000 0.863 58 Q CB -0.031 28.689 28.738 -0.031 0.000 0.944 58 Q HN 0.725 nan 8.270 nan 0.000 0.465 59 N N 0.749 119.371 118.700 -0.129 0.000 2.458 59 N HA -0.018 4.722 4.740 -0.001 0.000 0.270 59 N C 0.179 175.560 175.510 -0.215 0.000 1.102 59 N CA -0.083 52.796 53.050 -0.284 0.000 0.967 59 N CB 0.525 38.615 38.487 -0.662 0.000 1.078 59 N HN 0.042 nan 8.380 nan 0.000 0.471 60 Q N 1.570 121.260 119.800 -0.183 0.000 2.247 60 Q HA 0.061 4.401 4.340 -0.001 0.000 0.204 60 Q C 0.326 176.266 176.000 -0.100 0.000 0.872 60 Q CA 0.208 55.950 55.803 -0.101 0.000 0.951 60 Q CB 0.849 29.548 28.738 -0.065 0.000 1.099 60 Q HN 0.729 nan 8.270 nan 0.000 0.501 61 Q N -0.565 119.120 119.800 -0.192 0.000 2.391 61 Q HA 0.068 4.407 4.340 -0.001 0.000 0.211 61 Q C -0.152 175.861 176.000 0.021 0.000 0.908 61 Q CA 0.287 56.021 55.803 -0.114 0.000 0.920 61 Q CB 0.537 29.182 28.738 -0.154 0.000 1.056 61 Q HN 0.267 nan 8.270 nan 0.000 0.523 62 Y N 1.041 121.339 120.300 -0.003 0.000 2.411 62 Y HA 0.057 4.606 4.550 -0.002 0.000 0.333 62 Y C 1.484 177.390 175.900 0.009 0.000 1.186 62 Y CA 0.111 58.210 58.100 -0.002 0.000 1.381 62 Y CB 0.503 38.958 38.460 -0.009 0.000 1.273 62 Y HN -0.138 nan 8.280 nan 0.000 0.546 63 K N 0.796 121.305 120.400 0.182 0.000 2.403 63 K HA 0.332 4.652 4.320 -0.001 0.000 0.199 63 K C -0.835 175.816 176.600 0.084 0.000 1.199 63 K CA 0.420 56.771 56.287 0.106 0.000 0.924 63 K CB 0.904 33.447 32.500 0.072 0.000 1.137 63 K HN 0.312 nan 8.250 nan 0.000 0.510 64 V N 1.685 121.631 119.914 0.054 0.000 2.808 64 V HA 0.274 4.394 4.120 -0.001 0.000 0.308 64 V C -1.177 174.914 176.094 -0.004 0.000 1.099 64 V CA -1.093 61.230 62.300 0.039 0.000 0.920 64 V CB 2.186 34.017 31.823 0.013 0.000 1.014 64 V HN -0.047 nan 8.190 nan 0.000 0.425 65 V N 5.950 125.884 119.914 0.032 0.000 2.459 65 V HA 0.690 4.809 4.120 -0.001 0.000 0.295 65 V C -0.624 175.497 176.094 0.044 0.000 1.029 65 V CA -0.320 61.976 62.300 -0.007 0.000 0.874 65 V CB 1.550 33.357 31.823 -0.026 0.000 0.985 65 V HN 0.737 nan 8.190 nan 0.000 0.438 66 I N 7.154 127.728 120.570 0.007 0.000 2.330 66 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 66 I C -0.577 175.580 176.117 0.067 0.000 1.001 66 I CA -0.540 60.791 61.300 0.051 0.000 1.193 66 I CB 1.568 39.586 38.000 0.029 0.000 1.345 66 I HN 0.537 nan 8.210 nan 0.000 0.461 67 L N 7.040 128.356 121.223 0.155 0.000 2.275 67 L HA 0.661 5.000 4.340 -0.001 0.000 0.288 67 L C -0.168 176.894 176.870 0.320 0.000 1.046 67 L CA 0.611 55.579 54.840 0.213 0.000 0.805 67 L CB 1.474 43.736 42.059 0.339 0.000 1.193 67 L HN 0.636 nan 8.230 nan 0.000 0.426 68 T N 2.574 117.260 114.554 0.220 0.000 2.843 68 T HA 0.792 5.142 4.350 -0.001 0.000 0.302 68 T C -0.124 174.637 174.700 0.101 0.000 1.232 68 T CA 0.019 62.282 62.100 0.272 0.000 1.009 68 T CB 1.259 70.233 68.868 0.177 0.000 1.254 68 T HN 0.824 nan 8.240 nan 0.000 0.504 69 G N 0.362 109.252 108.800 0.150 0.000 2.940 69 G HA2 0.590 4.550 3.960 -0.001 0.000 0.164 69 G HA3 0.590 4.550 3.960 -0.001 0.000 0.164 69 G C -1.704 173.310 174.900 0.190 0.000 1.326 69 G CA -0.318 44.828 45.100 0.077 0.000 1.020 69 G HN 0.656 nan 8.290 nan 0.000 0.586 70 Y N -0.699 119.641 120.300 0.067 0.000 2.512 70 Y HA 0.507 5.057 4.550 0.000 0.000 0.348 70 Y C 0.812 176.768 175.900 0.092 0.000 0.990 70 Y CA 0.265 58.406 58.100 0.069 0.000 1.033 70 Y CB 1.536 40.030 38.460 0.057 0.000 1.259 70 Y HN 1.402 nan 8.280 nan 0.000 0.461 71 G N 3.787 112.015 108.800 -0.954 0.000 2.634 71 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.309 71 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.309 71 G C 0.483 175.190 174.900 -0.322 0.000 1.265 71 G CA 0.816 45.486 45.100 -0.717 0.000 0.998 71 G HN 0.718 nan 8.290 nan 0.000 0.551 72 N N 0.633 119.183 118.700 -0.249 0.000 2.449 72 N HA 0.227 4.966 4.740 -0.001 0.000 0.191 72 N C -0.478 174.617 175.510 -0.692 0.000 1.161 72 N CA 0.559 53.331 53.050 -0.465 0.000 0.863 72 N CB -0.025 38.196 38.487 -0.443 0.000 0.980 72 N HN 0.444 nan 8.380 nan 0.000 0.458 73 Y N -1.078 119.188 120.300 -0.056 0.000 2.361 73 Y HA 0.210 4.759 4.550 -0.001 0.000 0.337 73 Y C 0.502 176.443 175.900 0.067 0.000 0.965 73 Y CA -1.145 56.975 58.100 0.033 0.000 1.091 73 Y CB 0.985 39.504 38.460 0.098 0.000 1.182 73 Y HN -0.169 nan 8.280 nan 0.000 0.450 74 F N 1.346 121.337 119.950 0.069 0.000 2.092 74 F HA 0.219 4.746 4.527 -0.000 0.000 0.286 74 F C 0.661 176.538 175.800 0.127 0.000 1.116 74 F CA 1.165 59.206 58.000 0.068 0.000 1.185 74 F CB 0.253 39.258 39.000 0.008 0.000 1.034 74 F HN 0.367 nan 8.300 nan 0.000 0.479 75 S N -1.060 114.743 115.700 0.172 0.000 2.592 75 S HA 0.343 4.812 4.470 -0.001 0.000 0.275 75 S C -0.074 174.590 174.600 0.107 0.000 1.169 75 S CA -0.388 57.837 58.200 0.042 0.000 0.958 75 S CB 1.456 64.635 63.200 -0.035 0.000 1.095 75 S HN 0.171 nan 8.310 nan 0.000 0.471 76 S N 2.837 118.555 115.700 0.029 0.000 2.548 76 S HA 0.414 4.883 4.470 -0.001 0.000 0.215 76 S C 1.312 175.806 174.600 -0.176 0.000 0.976 76 S CA 0.313 58.565 58.200 0.086 0.000 0.908 76 S CB -0.355 62.849 63.200 0.006 0.000 0.781 76 S HN 1.589 nan 8.310 nan 0.000 0.519 77 G N 1.855 110.267 108.800 -0.647 0.000 2.552 77 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.265 77 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.265 77 G C -0.007 174.394 174.900 -0.833 0.000 1.234 77 G CA -0.505 43.796 45.100 -1.331 0.000 0.944 77 G HN 0.947 nan 8.290 nan 0.000 0.568 78 A N 0.109 122.665 122.820 -0.441 0.000 2.409 78 A HA 0.691 5.010 4.320 -0.001 0.000 0.262 78 A C 1.060 178.588 177.584 -0.093 0.000 1.113 78 A CA 1.163 53.084 52.037 -0.193 0.000 0.790 78 A CB 0.082 19.075 19.000 -0.012 0.000 1.046 78 A HN 2.383 nan 8.150 nan 0.000 0.496 79 S N 2.451 118.120 115.700 -0.052 0.000 2.600 79 S HA 0.176 4.646 4.470 -0.001 0.000 0.265 79 S C 0.801 175.390 174.600 -0.019 0.000 1.325 79 S CA -0.093 58.082 58.200 -0.041 0.000 1.002 79 S CB 0.701 63.899 63.200 -0.003 0.000 0.921 79 S HN 0.662 nan 8.310 nan 0.000 0.554 80 K N 0.522 120.823 120.400 -0.165 0.000 2.148 80 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 80 K C 2.167 178.747 176.600 -0.033 0.000 1.050 80 K CA 1.320 57.444 56.287 -0.271 0.000 0.942 80 K CB -0.164 31.874 32.500 -0.770 0.000 0.724 80 K HN 0.797 nan 8.250 nan 0.000 0.446 81 E N 0.398 120.640 120.200 0.070 0.000 2.051 81 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 81 E C 1.841 178.541 176.600 0.167 0.000 0.991 81 E CA 1.181 57.703 56.400 0.203 0.000 0.799 81 E CB -0.104 29.705 29.700 0.182 0.000 0.748 81 E HN 0.317 nan 8.360 nan 0.000 0.449 82 Y N 1.278 121.606 120.300 0.047 0.000 2.128 82 Y HA -0.219 4.330 4.550 -0.001 0.000 0.284 82 Y C 2.180 178.117 175.900 0.062 0.000 1.154 82 Y CA 1.746 59.876 58.100 0.049 0.000 1.149 82 Y CB -0.218 38.268 38.460 0.043 0.000 0.976 82 Y HN 0.030 nan 8.280 nan 0.000 0.505 83 L N -0.684 120.661 121.223 0.203 0.000 2.042 83 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 83 L C 2.280 179.254 176.870 0.173 0.000 1.076 83 L CA 0.926 55.878 54.840 0.187 0.000 0.749 83 L CB -0.641 41.495 42.059 0.129 0.000 0.893 83 L HN 0.290 nan 8.230 nan 0.000 0.432 84 I N 0.027 120.670 120.570 0.121 0.000 2.179 84 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 84 I C 2.688 178.829 176.117 0.041 0.000 1.088 84 I CA 1.529 62.888 61.300 0.099 0.000 1.357 84 I CB -1.042 37.042 38.000 0.139 0.000 1.051 84 I HN 0.287 nan 8.210 nan 0.000 0.409 85 R N 0.705 121.195 120.500 -0.016 0.000 2.117 85 R HA -0.216 4.124 4.340 -0.001 0.000 0.243 85 R C 2.290 178.527 176.300 -0.106 0.000 1.143 85 R CA 1.500 57.547 56.100 -0.089 0.000 0.968 85 R CB -0.326 29.869 30.300 -0.176 0.000 0.863 85 R HN 0.315 nan 8.270 nan 0.000 0.444 86 K N 0.293 120.621 120.400 -0.121 0.000 2.097 86 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 86 K C 2.006 178.716 176.600 0.184 0.000 1.049 86 K CA 1.793 58.046 56.287 -0.057 0.000 0.933 86 K CB -0.038 32.359 32.500 -0.172 0.000 0.717 86 K HN 0.306 nan 8.250 nan 0.000 0.442 87 T N -1.311 113.397 114.554 0.257 0.000 2.897 87 T HA -0.122 4.227 4.350 -0.001 0.000 0.271 87 T C 1.483 176.214 174.700 0.051 0.000 1.084 87 T CA 0.914 63.093 62.100 0.132 0.000 1.123 87 T CB -0.186 68.649 68.868 -0.055 0.000 0.865 87 T HN 0.236 nan 8.240 nan 0.000 0.496 88 R N 0.681 121.198 120.500 0.029 0.000 2.427 88 R HA 0.375 4.715 4.340 -0.001 0.000 0.262 88 R C 1.505 177.801 176.300 -0.006 0.000 0.943 88 R CA 0.209 56.310 56.100 0.001 0.000 1.081 88 R CB 0.184 30.478 30.300 -0.011 0.000 1.166 88 R HN 0.508 nan 8.270 nan 0.000 0.534 89 G N 2.133 110.933 108.800 0.000 0.000 2.283 89 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.280 89 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.280 89 G C 0.416 175.292 174.900 -0.040 0.000 1.029 89 G CA 0.563 45.652 45.100 -0.018 0.000 0.840 89 G HN 0.485 nan 8.290 nan 0.000 0.505 90 E N -1.376 118.784 120.200 -0.066 0.000 2.447 90 E HA 0.283 4.633 4.350 -0.001 0.000 0.195 90 E C 0.974 177.514 176.600 -0.101 0.000 1.028 90 E CA 0.814 57.171 56.400 -0.072 0.000 0.876 90 E CB 0.606 30.265 29.700 -0.069 0.000 0.885 90 E HN 0.867 nan 8.360 nan 0.000 0.500 91 V N -0.697 119.124 119.914 -0.157 0.000 2.971 91 V HA 0.322 4.441 4.120 -0.001 0.000 0.309 91 V C -0.461 175.577 176.094 -0.093 0.000 1.130 91 V CA -1.448 60.743 62.300 -0.183 0.000 0.964 91 V CB 1.889 33.377 31.823 -0.558 0.000 1.029 91 V HN 0.126 nan 8.190 nan 0.000 0.427 92 E N 2.275 122.490 120.200 0.026 0.000 2.392 92 E HA 0.475 4.825 4.350 -0.001 0.000 0.256 92 E C -0.564 176.105 176.600 0.115 0.000 1.145 92 E CA -0.751 55.681 56.400 0.054 0.000 0.929 92 E CB 1.412 31.150 29.700 0.064 0.000 0.998 92 E HN 0.562 nan 8.360 nan 0.000 0.442 93 V N 2.733 122.679 119.914 0.053 0.000 2.521 93 V HA 0.029 4.149 4.120 -0.001 0.000 0.286 93 V C 0.229 176.367 176.094 0.072 0.000 1.034 93 V CA -0.122 62.208 62.300 0.051 0.000 1.045 93 V CB -0.113 31.688 31.823 -0.036 0.000 0.974 93 V HN 0.454 nan 8.190 nan 0.000 0.480 94 L N 4.840 126.121 121.223 0.097 0.000 2.319 94 L HA 0.407 4.746 4.340 -0.001 0.000 0.280 94 L C 0.143 177.026 176.870 0.021 0.000 1.099 94 L CA 0.049 54.911 54.840 0.036 0.000 0.828 94 L CB 0.394 42.451 42.059 -0.003 0.000 1.150 94 L HN 0.572 nan 8.230 nan 0.000 0.442 95 D N 3.584 123.977 120.400 -0.011 0.000 2.432 95 D HA 0.242 4.881 4.640 -0.001 0.000 0.265 95 D C 0.417 176.690 176.300 -0.045 0.000 1.160 95 D CA -0.268 53.735 54.000 0.005 0.000 0.911 95 D CB 0.803 41.612 40.800 0.014 0.000 1.052 95 D HN 0.436 nan 8.370 nan 0.000 0.508 96 L N 2.066 123.244 121.223 -0.075 0.000 2.599 96 L HA -0.000 4.339 4.340 -0.001 0.000 0.230 96 L C 2.207 179.011 176.870 -0.110 0.000 1.141 96 L CA 0.274 55.025 54.840 -0.148 0.000 0.877 96 L CB -0.315 41.546 42.059 -0.329 0.000 1.009 96 L HN 0.349 nan 8.230 nan 0.000 0.447 97 S N 0.190 115.831 115.700 -0.097 0.000 2.370 97 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 97 S C 2.143 176.460 174.600 -0.471 0.000 1.033 97 S CA 1.263 59.183 58.200 -0.467 0.000 1.011 97 S CB -0.945 61.957 63.200 -0.497 0.000 0.852 97 S HN 0.443 nan 8.310 nan 0.000 0.457 98 G N 2.261 110.882 108.800 -0.298 0.000 2.505 98 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.220 98 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.220 98 G C 1.476 176.198 174.900 -0.297 0.000 1.145 98 G CA 1.180 46.120 45.100 -0.267 0.000 0.761 98 G HN 0.534 nan 8.290 nan 0.000 0.571 99 L N 0.113 121.143 121.223 -0.321 0.000 2.079 99 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 99 L C 2.766 179.197 176.870 -0.733 0.000 1.081 99 L CA 0.716 55.269 54.840 -0.479 0.000 0.752 99 L CB -0.396 41.366 42.059 -0.496 0.000 0.896 99 L HN 0.185 nan 8.230 nan 0.000 0.433 100 I N -0.635 119.602 120.570 -0.555 0.000 2.339 100 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 100 I C 2.439 178.372 176.117 -0.306 0.000 1.096 100 I CA 1.226 62.271 61.300 -0.425 0.000 1.408 100 I CB -0.963 36.946 38.000 -0.152 0.000 1.092 100 I HN 0.205 nan 8.210 nan 0.000 0.423 101 L N 0.614 121.610 121.223 -0.379 0.000 2.141 101 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 101 L C 1.549 178.265 176.870 -0.257 0.000 1.094 101 L CA 1.175 55.791 54.840 -0.374 0.000 0.763 101 L CB -0.457 41.226 42.059 -0.628 0.000 0.908 101 L HN 0.229 nan 8.230 nan 0.000 0.437 102 D N -1.128 119.134 120.400 -0.230 0.000 2.339 102 D HA 0.004 4.643 4.640 -0.001 0.000 0.217 102 D C 0.592 176.843 176.300 -0.081 0.000 1.050 102 D CA 0.143 54.057 54.000 -0.143 0.000 0.856 102 D CB -0.153 40.570 40.800 -0.129 0.000 0.922 102 D HN 0.186 nan 8.370 nan 0.000 0.518 103 C N 1.898 121.149 119.300 -0.082 0.000 2.651 103 C HA 0.024 4.483 4.460 -0.001 0.000 0.410 103 C C 1.937 176.948 174.990 0.035 0.000 1.372 103 C CA -0.172 58.861 59.018 0.024 0.000 1.707 103 C CB -0.357 27.432 27.740 0.082 0.000 2.501 103 C HN 0.296 nan 8.230 nan 0.000 0.598 104 E N 3.116 123.349 120.200 0.055 0.000 2.208 104 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 104 E C 0.626 177.265 176.600 0.066 0.000 0.988 104 E CA 0.794 57.222 56.400 0.047 0.000 0.828 104 E CB 0.132 29.858 29.700 0.044 0.000 0.763 104 E HN 0.857 nan 8.360 nan 0.000 0.478 105 I N -1.701 118.926 120.570 0.095 0.000 2.607 105 I HA 0.417 4.587 4.170 -0.001 0.000 0.305 105 I C -2.574 173.621 176.117 0.129 0.000 0.995 105 I CA -3.153 58.213 61.300 0.109 0.000 1.148 105 I CB 1.307 39.379 38.000 0.120 0.000 1.323 105 I HN -0.338 nan 8.210 nan 0.000 0.461 106 P HA 0.196 nan 4.420 nan 0.000 0.266 106 P C -0.804 176.618 177.300 0.204 0.000 1.195 106 P CA 0.464 63.684 63.100 0.200 0.000 0.768 106 P CB 0.719 32.586 31.700 0.277 0.000 0.838 107 I N 3.367 124.074 120.570 0.228 0.000 2.474 107 I HA 0.389 4.558 4.170 -0.001 0.000 0.294 107 I C 0.402 176.678 176.117 0.264 0.000 1.005 107 I CA -0.922 60.514 61.300 0.226 0.000 1.113 107 I CB 1.681 39.821 38.000 0.233 0.000 1.289 107 I HN 0.114 nan 8.210 nan 0.000 0.436 108 I N 5.251 125.951 120.570 0.216 0.000 2.339 108 I HA 0.432 4.601 4.170 -0.001 0.000 0.290 108 I C 0.265 176.465 176.117 0.138 0.000 0.994 108 I CA -0.556 60.867 61.300 0.204 0.000 1.191 108 I CB 1.681 39.764 38.000 0.137 0.000 1.343 108 I HN 0.602 nan 8.210 nan 0.000 0.458 109 A N 5.950 128.809 122.820 0.065 0.000 2.415 109 A HA 0.733 5.053 4.320 -0.001 0.000 0.309 109 A C 0.386 177.870 177.584 -0.167 0.000 1.356 109 A CA -0.266 51.752 52.037 -0.030 0.000 0.998 109 A CB 0.081 18.955 19.000 -0.211 0.000 1.145 109 A HN 0.811 nan 8.150 nan 0.000 0.545 113 G N 0.118 108.863 108.800 -0.091 0.000 3.176 113 G HA2 0.590 4.550 3.960 -0.001 0.000 0.272 113 G HA3 0.590 4.550 3.960 -0.001 0.000 0.272 113 G C -0.893 173.759 174.900 -0.414 0.000 1.349 113 G CA -0.658 44.233 45.100 -0.348 0.000 0.953 113 G HN 0.179 nan 8.290 nan 0.000 0.559 114 H N -0.163 118.639 119.070 -0.447 0.000 2.790 114 H HA 0.391 4.946 4.556 -0.001 0.000 0.358 114 H C -0.302 174.724 175.328 -0.503 0.000 1.103 114 H CA 0.497 56.108 56.048 -0.727 0.000 1.426 114 H CB 0.904 30.267 29.762 -0.665 0.000 1.424 114 H HN 0.227 nan 8.280 nan 0.000 0.599 115 S N 2.649 117.986 115.700 -0.605 0.000 2.672 115 S HA 0.445 4.914 4.470 -0.001 0.000 0.291 115 S C -0.804 173.530 174.600 -0.444 0.000 1.145 115 S CA -0.701 57.368 58.200 -0.218 0.000 1.013 115 S CB 0.726 64.002 63.200 0.126 0.000 1.017 115 S HN 0.366 nan 8.310 nan 0.000 0.487 116 F N 1.457 121.429 119.950 0.037 0.000 2.520 116 F HA 0.651 5.177 4.527 -0.001 0.000 0.322 116 F C 1.221 176.935 175.800 -0.143 0.000 1.103 116 F CA -0.126 57.838 58.000 -0.060 0.000 0.926 116 F CB 1.703 40.653 39.000 -0.084 0.000 1.154 116 F HN 0.869 nan 8.300 nan 0.000 0.453 117 G N 2.034 110.806 108.800 -0.047 0.000 2.660 117 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.321 117 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.321 117 G C 1.388 176.276 174.900 -0.021 0.000 1.246 117 G CA 0.379 45.281 45.100 -0.330 0.000 1.000 117 G HN 1.277 nan 8.290 nan 0.000 0.550 118 G N 0.522 109.392 108.800 0.117 0.000 2.479 118 G HA2 0.184 4.144 3.960 -0.001 0.000 0.220 118 G HA3 0.184 4.144 3.960 -0.001 0.000 0.220 118 G C 1.742 176.815 174.900 0.288 0.000 1.115 118 G CA 1.865 47.165 45.100 0.334 0.000 0.757 118 G HN 1.694 nan 8.290 nan 0.000 0.560 119 G N 0.559 109.359 108.800 -0.000 0.000 2.403 119 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.216 119 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.216 119 G C 1.648 176.678 174.900 0.217 0.000 1.154 119 G CA 0.884 46.048 45.100 0.107 0.000 0.784 119 G HN 0.403 nan 8.290 nan 0.000 0.538 120 L N 0.376 121.661 121.223 0.103 0.000 2.072 120 L HA 0.164 4.503 4.340 -0.001 0.000 0.205 120 L C 2.461 179.305 176.870 -0.043 0.000 1.079 120 L CA 1.120 55.984 54.840 0.039 0.000 0.752 120 L CB -0.381 41.701 42.059 0.038 0.000 0.906 120 L HN 0.020 nan 8.230 nan 0.000 0.436 121 L N -0.715 120.479 121.223 -0.048 0.000 2.046 121 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 121 L C 2.611 179.156 176.870 -0.543 0.000 1.077 121 L CA 1.631 56.269 54.840 -0.337 0.000 0.747 121 L CB -1.409 40.502 42.059 -0.248 0.000 0.896 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 L N 0.272 121.464 121.223 -0.051 0.000 2.043 122 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 122 L C 2.346 179.318 176.870 0.170 0.000 1.075 122 L CA 2.235 57.181 54.840 0.178 0.000 0.752 122 L CB -0.925 41.367 42.059 0.388 0.000 0.891 122 L HN 0.231 nan 8.230 nan 0.000 0.432 123 G N -1.043 107.833 108.800 0.126 0.000 2.394 123 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.215 123 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.215 123 G C 1.527 176.297 174.900 -0.216 0.000 1.165 123 G CA 0.705 45.740 45.100 -0.107 0.000 0.784 123 G HN 0.408 nan 8.290 nan 0.000 0.535 124 L N -0.375 120.687 121.223 -0.268 0.000 2.362 124 L HA 0.001 4.340 4.340 -0.001 0.000 0.219 124 L C 2.363 179.191 176.870 -0.070 0.000 1.134 124 L CA 0.364 55.065 54.840 -0.232 0.000 0.807 124 L CB -0.355 41.586 42.059 -0.196 0.000 0.927 124 L HN 0.161 nan 8.230 nan 0.000 0.447 125 Y N 0.450 120.749 120.300 -0.001 0.000 2.421 125 Y HA 0.056 4.605 4.550 -0.001 0.000 0.292 125 Y C 1.839 177.714 175.900 -0.043 0.000 1.136 125 Y CA -0.331 57.759 58.100 -0.017 0.000 1.255 125 Y CB -0.937 37.502 38.460 -0.036 0.000 0.991 125 Y HN 0.074 nan 8.280 nan 0.000 0.552 126 A N 0.546 123.434 122.820 0.113 0.000 2.386 126 A HA 0.028 4.348 4.320 -0.001 0.000 0.246 126 A C 1.267 178.871 177.584 0.033 0.000 1.089 126 A CA 0.153 52.238 52.037 0.079 0.000 0.790 126 A CB 0.146 19.199 19.000 0.088 0.000 1.042 126 A HN 0.367 nan 8.150 nan 0.000 0.497 127 D N -0.599 119.820 120.400 0.032 0.000 2.194 127 D HA 0.052 4.692 4.640 -0.001 0.000 0.204 127 D C -0.422 175.628 176.300 -0.415 0.000 0.964 127 D CA 1.442 55.347 54.000 -0.158 0.000 0.846 127 D CB 0.029 40.770 40.800 -0.098 0.000 0.962 127 D HN 0.450 nan 8.370 nan 0.000 0.490 128 F N -0.032 119.992 119.950 0.123 0.000 2.576 128 F HA 0.398 4.925 4.527 -0.001 0.000 0.313 128 F C -0.219 175.611 175.800 0.050 0.000 1.078 128 F CA -1.064 57.039 58.000 0.171 0.000 0.921 128 F CB 2.258 41.349 39.000 0.151 0.000 1.232 128 F HN -0.426 nan 8.300 nan 0.000 0.459 129 V N 2.820 122.843 119.914 0.182 0.000 2.638 129 V HA 0.620 4.739 4.120 -0.001 0.000 0.306 129 V C -0.995 175.041 176.094 -0.097 0.000 1.052 129 V CA -0.871 61.282 62.300 -0.246 0.000 0.885 129 V CB 2.033 33.322 31.823 -0.891 0.000 0.999 129 V HN 0.519 nan 8.190 nan 0.000 0.424 130 V N 4.486 124.266 119.914 -0.223 0.000 2.448 130 V HA 0.551 4.671 4.120 -0.001 0.000 0.295 130 V C -0.620 175.276 176.094 -0.329 0.000 1.025 130 V CA -0.492 61.712 62.300 -0.161 0.000 0.859 130 V CB 1.486 33.226 31.823 -0.139 0.000 0.988 130 V HN 0.665 nan 8.190 nan 0.000 0.431 131 F N 1.928 121.687 119.950 -0.319 0.000 2.399 131 F HA 0.520 5.047 4.527 -0.000 0.000 0.328 131 F C 0.933 176.629 175.800 -0.172 0.000 1.084 131 F CA -0.216 57.570 58.000 -0.356 0.000 1.053 131 F CB 1.837 40.553 39.000 -0.475 0.000 1.209 131 F HN 0.484 nan 8.300 nan 0.000 0.502 132 S N 1.682 117.474 115.700 0.154 0.000 2.513 132 S HA 0.115 4.584 4.470 -0.001 0.000 0.276 132 S C 0.795 175.499 174.600 0.172 0.000 1.254 132 S CA -0.574 57.696 58.200 0.117 0.000 1.053 132 S CB 1.199 64.431 63.200 0.052 0.000 0.958 132 S HN 0.800 nan 8.310 nan 0.000 0.491 133 Q N 2.429 122.274 119.800 0.075 0.000 2.135 133 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 133 Q C 1.076 177.117 176.000 0.068 0.000 0.981 133 Q CA 2.064 57.904 55.803 0.061 0.000 0.856 133 Q CB -0.005 28.744 28.738 0.019 0.000 0.902 133 Q HN 0.811 nan 8.270 nan 0.000 0.425 134 E N -0.542 119.676 120.200 0.031 0.000 2.400 134 E HA 0.075 4.425 4.350 -0.001 0.000 0.195 134 E C 0.262 176.849 176.600 -0.022 0.000 1.012 134 E CA -0.073 56.327 56.400 -0.000 0.000 0.875 134 E CB 0.537 30.217 29.700 -0.033 0.000 0.859 134 E HN -0.005 nan 8.360 nan 0.000 0.498 135 S N 0.067 115.731 115.700 -0.059 0.000 2.645 135 S HA 0.345 4.815 4.470 -0.001 0.000 0.266 135 S C -0.033 174.453 174.600 -0.190 0.000 1.258 135 S CA -0.704 57.338 58.200 -0.262 0.000 0.990 135 S CB 1.375 64.271 63.200 -0.507 0.000 0.967 135 S HN -0.084 nan 8.310 nan 0.000 0.556 136 V N 1.873 121.676 119.914 -0.185 0.000 2.513 136 V HA 0.470 4.590 4.120 -0.001 0.000 0.299 136 V C -1.535 174.131 176.094 -0.713 0.000 1.035 136 V CA -0.452 61.716 62.300 -0.219 0.000 0.889 136 V CB 0.986 32.778 31.823 -0.052 0.000 0.988 136 V HN 0.762 nan 8.190 nan 0.000 0.440 137 Y N 2.506 122.807 120.300 0.002 0.000 2.391 137 Y HA 0.810 5.359 4.550 -0.001 0.000 0.341 137 Y C 0.166 176.119 175.900 0.088 0.000 0.965 137 Y CA -0.623 57.455 58.100 -0.036 0.000 1.067 137 Y CB 2.311 40.833 38.460 0.104 0.000 1.199 137 Y HN 0.736 nan 8.280 nan 0.000 0.450 138 A N 0.862 123.779 122.820 0.161 0.000 2.517 138 A HA 0.636 4.955 4.320 -0.001 0.000 0.297 138 A C -0.774 176.871 177.584 0.100 0.000 1.050 138 A CA -0.917 51.249 52.037 0.216 0.000 0.694 138 A CB 0.850 20.021 19.000 0.285 0.000 1.277 138 A HN 0.707 nan 8.150 nan 0.000 0.400 139 T N 0.467 115.060 114.554 0.065 0.000 3.005 139 T HA 0.225 4.575 4.350 -0.001 0.000 0.323 139 T C 0.533 175.120 174.700 -0.187 0.000 1.131 139 T CA -0.542 61.520 62.100 -0.062 0.000 0.977 139 T CB 0.126 69.071 68.868 0.129 0.000 1.055 139 T HN 0.468 nan 8.240 nan 0.000 0.562 140 N N 1.767 120.216 118.700 -0.419 0.000 2.223 140 N HA 0.012 4.752 4.740 -0.001 0.000 0.185 140 N C 0.348 175.605 175.510 -0.423 0.000 1.016 140 N CA -0.036 52.772 53.050 -0.402 0.000 0.863 140 N CB -0.659 37.625 38.487 -0.337 0.000 0.983 140 N HN 0.635 nan 8.380 nan 0.000 0.429 144 Y N 0.756 120.928 120.300 -0.213 0.000 2.529 144 Y HA 0.271 4.821 4.550 -0.001 0.000 0.290 144 Y C 1.382 177.239 175.900 -0.071 0.000 1.177 144 Y CA 0.965 58.986 58.100 -0.133 0.000 1.305 144 Y CB 0.918 39.327 38.460 -0.084 0.000 1.047 144 Y HN 0.445 nan 8.280 nan 0.000 0.522 145 G N -0.125 108.664 108.800 -0.018 0.000 2.159 145 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.227 145 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.227 145 G C -0.089 174.904 174.900 0.154 0.000 0.986 145 G CA 0.087 45.228 45.100 0.069 0.000 0.651 145 G HN 0.374 nan 8.290 nan 0.000 0.523 146 F N 0.325 120.406 119.950 0.218 0.000 2.631 146 F HA 0.874 5.400 4.527 -0.001 0.000 0.328 146 F C 0.408 176.362 175.800 0.257 0.000 1.067 146 F CA -0.935 57.192 58.000 0.212 0.000 0.969 146 F CB 0.589 39.737 39.000 0.248 0.000 1.332 146 F HN 0.320 nan 8.300 nan 0.000 0.490 147 T N -0.782 114.053 114.554 0.467 0.000 2.882 147 T HA 0.573 4.922 4.350 -0.001 0.000 0.287 147 T C -2.687 172.162 174.700 0.247 0.000 1.014 147 T CA -1.724 60.540 62.100 0.274 0.000 1.049 147 T CB 0.974 69.925 68.868 0.138 0.000 1.001 147 T HN 0.466 nan 8.240 nan 0.000 0.525 148 P HA 0.354 nan 4.420 nan 0.000 0.272 148 P C -0.361 176.536 177.300 -0.671 0.000 1.240 148 P CA -0.611 61.935 63.100 -0.924 0.000 0.791 148 P CB 0.418 31.835 31.700 -0.470 0.000 0.978 149 V N -3.837 115.522 119.914 -0.924 0.000 3.113 149 V HA 0.898 5.018 4.120 -0.001 0.000 0.316 149 V C 0.822 176.788 176.094 -0.213 0.000 1.125 149 V CA -0.295 61.727 62.300 -0.462 0.000 1.026 149 V CB 0.731 32.263 31.823 -0.484 0.000 1.080 149 V HN 0.828 nan 8.190 nan 0.000 0.444 150 G N 0.067 108.818 108.800 -0.082 0.000 2.132 150 G HA2 0.184 4.144 3.960 -0.001 0.000 0.234 150 G HA3 0.184 4.144 3.960 -0.001 0.000 0.234 150 G C 0.910 175.881 174.900 0.118 0.000 0.989 150 G CA 0.576 45.743 45.100 0.112 0.000 0.676 150 G HN 2.748 nan 8.290 nan 0.000 0.522 151 A N -2.126 120.631 122.820 -0.106 0.000 2.846 151 A HA -0.092 4.228 4.320 -0.001 0.000 0.287 151 A C 1.864 179.482 177.584 0.056 0.000 1.469 151 A CA 2.135 54.086 52.037 -0.143 0.000 0.757 151 A CB -2.375 16.323 19.000 -0.504 0.000 1.033 151 A HN 1.598 nan 8.150 nan 0.000 0.516 152 T N -0.155 114.429 114.554 0.051 0.000 2.652 152 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 152 T C 2.197 176.946 174.700 0.082 0.000 1.039 152 T CA 2.233 64.393 62.100 0.100 0.000 1.153 152 T CB -0.264 68.677 68.868 0.122 0.000 0.863 152 T HN 1.200 nan 8.240 nan 0.000 0.428 153 S N 0.689 116.414 115.700 0.042 0.000 2.359 153 S HA -0.148 4.322 4.470 -0.001 0.000 0.223 153 S C 2.018 176.649 174.600 0.052 0.000 1.039 153 S CA 1.490 59.714 58.200 0.039 0.000 1.042 153 S CB -0.596 62.610 63.200 0.010 0.000 0.915 153 S HN 0.330 nan 8.310 nan 0.000 0.439 154 L N 1.624 122.875 121.223 0.047 0.000 1.970 154 L HA -0.044 4.295 4.340 -0.001 0.000 0.212 154 L C 2.181 179.120 176.870 0.114 0.000 1.071 154 L CA 1.905 56.787 54.840 0.071 0.000 0.751 154 L CB -0.613 41.484 42.059 0.063 0.000 0.889 154 L HN 0.364 nan 8.230 nan 0.000 0.432 155 I N -0.931 119.736 120.570 0.162 0.000 2.252 155 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 155 I C 2.600 178.790 176.117 0.122 0.000 1.102 155 I CA 1.279 62.688 61.300 0.183 0.000 1.385 155 I CB -1.018 37.138 38.000 0.259 0.000 1.064 155 I HN 0.331 nan 8.210 nan 0.000 0.414 156 L N 0.294 121.577 121.223 0.100 0.000 2.056 156 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 156 L C 2.879 179.794 176.870 0.074 0.000 1.078 156 L CA 1.228 56.117 54.840 0.082 0.000 0.749 156 L CB -0.396 41.708 42.059 0.074 0.000 0.901 156 L HN 0.230 nan 8.230 nan 0.000 0.433 157 R N -0.254 120.287 120.500 0.068 0.000 2.092 157 R HA -0.216 4.123 4.340 -0.001 0.000 0.231 157 R C 2.093 178.423 176.300 0.051 0.000 1.119 157 R CA 1.466 57.598 56.100 0.053 0.000 0.970 157 R CB -0.241 30.088 30.300 0.048 0.000 0.864 157 R HN 0.285 nan 8.270 nan 0.000 0.440 158 E N 1.281 121.520 120.200 0.065 0.000 2.077 158 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 158 E C 1.577 178.217 176.600 0.067 0.000 0.989 158 E CA 1.495 57.931 56.400 0.059 0.000 0.800 158 E CB 0.201 29.945 29.700 0.073 0.000 0.746 158 E HN 0.067 nan 8.360 nan 0.000 0.452 159 K N -0.406 120.065 120.400 0.118 0.000 2.211 159 K HA 0.116 4.435 4.320 -0.001 0.000 0.201 159 K C 1.898 178.612 176.600 0.189 0.000 1.052 159 K CA 0.598 57.010 56.287 0.209 0.000 0.973 159 K CB 0.336 33.052 32.500 0.360 0.000 0.766 159 K HN 0.268 nan 8.250 nan 0.000 0.466 160 L N -0.143 121.154 121.223 0.124 0.000 2.638 160 L HA 0.221 4.560 4.340 -0.001 0.000 0.232 160 L C 0.481 177.352 176.870 0.001 0.000 1.099 160 L CA -0.009 54.871 54.840 0.066 0.000 0.883 160 L CB 0.303 42.389 42.059 0.046 0.000 1.136 160 L HN 0.241 nan 8.230 nan 0.000 0.492 161 G N 0.473 109.278 108.800 0.008 0.000 2.692 161 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.686 161 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.686 161 G C 0.612 175.516 174.900 0.007 0.000 1.243 161 G CA -0.132 44.966 45.100 -0.004 0.000 0.782 161 G HN 0.173 nan 8.290 nan 0.000 0.625 162 S N -0.154 115.554 115.700 0.012 0.000 2.399 162 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 162 S C 1.701 176.318 174.600 0.028 0.000 1.022 162 S CA 1.917 60.133 58.200 0.026 0.000 0.983 162 S CB -0.066 63.151 63.200 0.028 0.000 0.803 162 S HN 0.673 nan 8.310 nan 0.000 0.480 163 E N 1.458 121.664 120.200 0.011 0.000 2.076 163 E HA 0.142 4.491 4.350 -0.001 0.000 0.190 163 E C 2.105 178.706 176.600 0.001 0.000 0.979 163 E CA 0.450 56.855 56.400 0.009 0.000 0.807 163 E CB -0.619 29.079 29.700 -0.003 0.000 0.761 163 E HN 0.452 nan 8.360 nan 0.000 0.454 164 L N 0.500 121.709 121.223 -0.023 0.000 2.056 164 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 164 L C 2.279 179.120 176.870 -0.048 0.000 1.078 164 L CA 1.238 56.041 54.840 -0.063 0.000 0.749 164 L CB -0.348 41.649 42.059 -0.103 0.000 0.901 164 L HN 0.070 nan 8.230 nan 0.000 0.433 165 A N -0.488 122.327 122.820 -0.008 0.000 1.883 165 A HA -0.338 3.981 4.320 -0.001 0.000 0.217 165 A C 2.131 179.759 177.584 0.074 0.000 1.186 165 A CA 2.115 54.168 52.037 0.027 0.000 0.624 165 A CB -0.706 18.320 19.000 0.044 0.000 0.822 165 A HN 0.560 nan 8.150 nan 0.000 0.444 166 Q N 0.104 119.964 119.800 0.100 0.000 2.061 166 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 166 Q C 1.335 177.486 176.000 0.251 0.000 0.984 166 Q CA 1.631 57.552 55.803 0.196 0.000 0.846 166 Q CB -0.172 28.667 28.738 0.169 0.000 0.902 166 Q HN 0.776 nan 8.270 nan 0.000 0.421 170 Y N 2.255 122.605 120.300 0.083 0.000 2.165 170 Y HA -0.277 4.272 4.550 -0.001 0.000 0.286 170 Y C 2.991 178.924 175.900 0.055 0.000 1.155 170 Y CA 2.804 60.944 58.100 0.067 0.000 1.164 170 Y CB -0.238 38.255 38.460 0.055 0.000 0.978 170 Y HN 0.410 nan 8.280 nan 0.000 0.513 171 T N -4.809 109.883 114.554 0.229 0.000 2.976 171 T HA 0.218 4.568 4.350 -0.001 0.000 0.257 171 T C 1.972 176.709 174.700 0.061 0.000 1.051 171 T CA 0.774 62.954 62.100 0.133 0.000 1.141 171 T CB -0.379 68.566 68.868 0.127 0.000 0.881 171 T HN 0.468 nan 8.240 nan 0.000 0.461 172 G N 1.451 110.298 108.800 0.078 0.000 2.184 172 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.264 172 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.264 172 G C -0.081 174.816 174.900 -0.006 0.000 0.975 172 G CA 0.413 45.511 45.100 -0.003 0.000 0.642 172 G HN 0.700 nan 8.290 nan 0.000 0.536 173 E N 0.346 120.573 120.200 0.045 0.000 2.391 173 E HA 0.282 4.632 4.350 -0.001 0.000 0.255 173 E C 0.046 176.631 176.600 -0.025 0.000 1.187 173 E CA -0.554 55.814 56.400 -0.053 0.000 0.941 173 E CB 0.278 29.885 29.700 -0.154 0.000 1.010 173 E HN 0.268 nan 8.360 nan 0.000 0.458 174 N N 1.062 119.682 118.700 -0.133 0.000 2.455 174 N HA 0.209 4.948 4.740 -0.001 0.000 0.280 174 N C -1.321 174.053 175.510 -0.227 0.000 1.055 174 N CA 0.081 53.114 53.050 -0.029 0.000 0.961 174 N CB 0.524 39.022 38.487 0.019 0.000 1.121 174 N HN 0.311 nan 8.380 nan 0.000 0.476 175 Y N 0.440 120.787 120.300 0.078 0.000 2.361 175 Y HA 0.363 4.912 4.550 -0.001 0.000 0.337 175 Y C 0.738 176.715 175.900 0.128 0.000 0.965 175 Y CA -0.925 57.226 58.100 0.085 0.000 1.091 175 Y CB 1.609 40.122 38.460 0.087 0.000 1.182 175 Y HN 0.119 nan 8.280 nan 0.000 0.450 176 R N 0.945 121.569 120.500 0.207 0.000 2.594 176 R HA 0.111 4.451 4.340 -0.001 0.000 0.272 176 R C 1.348 177.804 176.300 0.259 0.000 1.074 176 R CA 0.542 56.755 56.100 0.187 0.000 1.105 176 R CB 0.638 30.997 30.300 0.098 0.000 1.008 176 R HN 1.074 nan 8.270 nan 0.000 0.472 177 G N 2.272 111.282 108.800 0.349 0.000 2.574 177 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.220 177 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.220 177 G C 1.278 176.206 174.900 0.048 0.000 1.173 177 G CA 1.192 46.432 45.100 0.233 0.000 0.772 177 G HN 0.643 nan 8.290 nan 0.000 0.585 178 K N 0.579 121.014 120.400 0.058 0.000 2.152 178 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 178 K C 2.399 179.008 176.600 0.014 0.000 1.048 178 K CA 1.567 57.865 56.287 0.018 0.000 0.933 178 K CB -0.168 32.345 32.500 0.022 0.000 0.721 178 K HN 0.498 nan 8.250 nan 0.000 0.447 179 E N 0.484 120.714 120.200 0.051 0.000 2.106 179 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 179 E C 2.041 178.662 176.600 0.035 0.000 0.984 179 E CA 1.054 57.495 56.400 0.068 0.000 0.806 179 E CB -0.010 29.773 29.700 0.139 0.000 0.750 179 E HN 0.313 nan 8.360 nan 0.000 0.458 180 L N 0.532 121.746 121.223 -0.015 0.000 2.072 180 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 180 L C 2.630 179.395 176.870 -0.174 0.000 1.079 180 L CA 0.831 55.583 54.840 -0.147 0.000 0.752 180 L CB -0.516 41.355 42.059 -0.313 0.000 0.906 180 L HN 0.134 nan 8.230 nan 0.000 0.436 181 A N 0.270 122.993 122.820 -0.161 0.000 1.883 181 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 181 A C 2.137 179.673 177.584 -0.081 0.000 1.186 181 A CA 1.881 53.842 52.037 -0.127 0.000 0.624 181 A CB -0.580 18.362 19.000 -0.097 0.000 0.822 181 A HN 0.457 nan 8.150 nan 0.000 0.444 182 E N -0.787 119.383 120.200 -0.051 0.000 2.209 182 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 182 E C 1.588 178.168 176.600 -0.033 0.000 0.993 182 E CA 0.941 57.322 56.400 -0.031 0.000 0.819 182 E CB -0.119 29.575 29.700 -0.011 0.000 0.745 182 E HN 0.497 nan 8.360 nan 0.000 0.477 183 R N -0.245 120.228 120.500 -0.045 0.000 2.426 183 R HA 0.121 4.460 4.340 -0.001 0.000 0.263 183 R C 0.188 176.446 176.300 -0.070 0.000 0.961 183 R CA 0.281 56.352 56.100 -0.048 0.000 1.086 183 R CB 0.698 30.973 30.300 -0.041 0.000 1.186 183 R HN 0.112 nan 8.270 nan 0.000 0.537 184 G N 2.704 111.456 108.800 -0.079 0.000 2.392 184 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.290 184 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.290 184 G C 0.099 174.933 174.900 -0.110 0.000 1.032 184 G CA 0.248 45.296 45.100 -0.086 0.000 1.269 184 G HN 0.486 nan 8.290 nan 0.000 0.511 185 I N -1.014 119.470 120.570 -0.144 0.000 2.532 185 I HA 0.614 4.784 4.170 -0.001 0.000 0.292 185 I C -0.436 175.578 176.117 -0.173 0.000 1.014 185 I CA -2.642 58.564 61.300 -0.156 0.000 1.340 185 I CB 1.281 39.157 38.000 -0.205 0.000 1.422 185 I HN -0.006 nan 8.210 nan 0.000 0.528 186 P HA 0.086 nan 4.420 nan 0.000 0.242 186 P C -0.289 176.765 177.300 -0.411 0.000 1.197 186 P CA 0.574 63.457 63.100 -0.362 0.000 0.765 186 P CB -0.161 31.246 31.700 -0.488 0.000 0.936 187 F N 2.292 122.198 119.950 -0.073 0.000 2.399 187 F HA 0.411 4.938 4.527 -0.001 0.000 0.328 187 F C -1.627 174.142 175.800 -0.051 0.000 1.084 187 F CA -2.980 55.020 58.000 -0.000 0.000 1.053 187 F CB -0.079 38.999 39.000 0.131 0.000 1.209 187 F HN -0.237 nan 8.300 nan 0.000 0.502 188 P HA 0.117 nan 4.420 nan 0.000 0.268 188 P C -0.921 176.345 177.300 -0.056 0.000 1.204 188 P CA 0.022 63.090 63.100 -0.053 0.000 0.768 188 P CB 0.920 32.410 31.700 -0.351 0.000 0.842 189 V N 4.559 124.418 119.914 -0.093 0.000 2.325 189 V HA 0.276 4.395 4.120 -0.001 0.000 0.280 189 V C 0.626 176.675 176.094 -0.076 0.000 1.016 189 V CA -0.597 61.664 62.300 -0.065 0.000 0.818 189 V CB 1.395 33.161 31.823 -0.096 0.000 1.019 189 V HN 0.502 nan 8.190 nan 0.000 0.434 190 V N 1.646 121.504 119.914 -0.092 0.000 3.158 190 V HA 0.746 4.865 4.120 -0.001 0.000 0.315 190 V C 0.323 176.399 176.094 -0.030 0.000 1.148 190 V CA -0.765 61.492 62.300 -0.070 0.000 1.042 190 V CB 2.009 33.765 31.823 -0.111 0.000 1.101 190 V HN 0.566 nan 8.190 nan 0.000 0.448 191 S N 0.474 116.166 115.700 -0.014 0.000 2.568 191 S HA 0.158 4.628 4.470 -0.001 0.000 0.282 191 S C 1.160 175.750 174.600 -0.016 0.000 1.338 191 S CA 0.450 58.644 58.200 -0.010 0.000 1.045 191 S CB 0.488 63.685 63.200 -0.004 0.000 0.873 191 S HN 0.974 nan 8.310 nan 0.000 0.516 192 R N 2.057 122.539 120.500 -0.029 0.000 2.117 192 R HA -0.196 4.143 4.340 -0.001 0.000 0.243 192 R C 2.181 178.462 176.300 -0.032 0.000 1.143 192 R CA 1.889 57.962 56.100 -0.044 0.000 0.968 192 R CB -0.262 29.988 30.300 -0.084 0.000 0.863 192 R HN 0.827 nan 8.270 nan 0.000 0.444 193 Q N -0.324 119.463 119.800 -0.023 0.000 2.297 193 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 193 Q C 0.342 176.348 176.000 0.011 0.000 0.962 193 Q CA 1.377 57.174 55.803 -0.010 0.000 0.879 193 Q CB 0.120 28.852 28.738 -0.009 0.000 0.947 193 Q HN 0.431 nan 8.270 nan 0.000 0.462 194 D N 0.805 121.216 120.400 0.018 0.000 2.346 194 D HA 0.038 4.678 4.640 -0.001 0.000 0.206 194 D C 2.053 178.394 176.300 0.069 0.000 1.001 194 D CA 0.237 54.266 54.000 0.049 0.000 0.871 194 D CB 0.258 41.091 40.800 0.056 0.000 0.943 194 D HN 0.049 nan 8.370 nan 0.000 0.518 195 V N 1.314 121.243 119.914 0.026 0.000 2.233 195 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 195 V C 2.459 178.594 176.094 0.068 0.000 1.050 195 V CA 1.345 63.653 62.300 0.013 0.000 1.010 195 V CB -0.441 31.368 31.823 -0.024 0.000 0.637 195 V HN 0.167 nan 8.190 nan 0.000 0.444 196 L N 0.495 121.753 121.223 0.059 0.000 2.046 196 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 196 L C 2.070 178.986 176.870 0.077 0.000 1.077 196 L CA 2.103 56.984 54.840 0.067 0.000 0.747 196 L CB -1.121 40.971 42.059 0.054 0.000 0.896 196 L HN 0.386 nan 8.230 nan 0.000 0.432 197 N N -1.920 116.825 118.700 0.075 0.000 2.061 197 N HA -0.311 4.428 4.740 -0.001 0.000 0.193 197 N C 1.875 177.435 175.510 0.083 0.000 1.030 197 N CA 1.651 54.739 53.050 0.063 0.000 0.856 197 N CB -0.415 38.105 38.487 0.055 0.000 1.023 197 N HN 0.390 nan 8.380 nan 0.000 0.424 198 Y N 1.599 121.896 120.300 -0.006 0.000 2.165 198 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 198 Y C 2.312 178.201 175.900 -0.018 0.000 1.155 198 Y CA 1.549 59.645 58.100 -0.007 0.000 1.164 198 Y CB -0.491 37.971 38.460 0.004 0.000 0.978 198 Y HN 0.060 nan 8.280 nan 0.000 0.513 199 A N -0.184 122.791 122.820 0.258 0.000 1.930 199 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 199 A C 2.115 179.717 177.584 0.030 0.000 1.175 199 A CA 1.785 53.914 52.037 0.153 0.000 0.627 199 A CB -0.691 18.378 19.000 0.116 0.000 0.815 199 A HN 0.653 nan 8.150 nan 0.000 0.443 200 Q N -1.054 118.757 119.800 0.019 0.000 2.119 200 Q HA -0.225 4.114 4.340 -0.001 0.000 0.201 200 Q C 2.329 178.294 176.000 -0.058 0.000 0.972 200 Q CA 1.676 57.469 55.803 -0.018 0.000 0.847 200 Q CB -0.137 28.597 28.738 -0.007 0.000 0.903 200 Q HN 0.847 nan 8.270 nan 0.000 0.433 201 Q N 0.351 120.097 119.800 -0.090 0.000 2.016 201 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 201 Q C 2.095 177.989 176.000 -0.176 0.000 0.978 201 Q CA 1.007 56.726 55.803 -0.140 0.000 0.833 201 Q CB -0.079 28.545 28.738 -0.191 0.000 0.895 201 Q HN 0.305 nan 8.270 nan 0.000 0.427 202 L N 0.497 121.583 121.223 -0.230 0.000 2.043 202 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 202 L C 2.059 178.808 176.870 -0.202 0.000 1.075 202 L CA 2.496 57.192 54.840 -0.240 0.000 0.752 202 L CB -1.088 40.830 42.059 -0.234 0.000 0.891 202 L HN 0.321 nan 8.230 nan 0.000 0.432 203 G N -1.533 107.184 108.800 -0.139 0.000 2.418 203 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 203 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 203 G C 1.394 176.243 174.900 -0.085 0.000 1.158 203 G CA 0.600 45.638 45.100 -0.103 0.000 0.771 203 G HN 0.475 nan 8.290 nan 0.000 0.545 204 Q N 0.155 119.907 119.800 -0.079 0.000 2.167 204 Q HA -0.019 4.320 4.340 -0.001 0.000 0.202 204 Q C 2.392 178.352 176.000 -0.066 0.000 0.970 204 Q CA 1.155 56.922 55.803 -0.061 0.000 0.855 204 Q CB -0.217 28.488 28.738 -0.055 0.000 0.911 204 Q HN 0.511 nan 8.270 nan 0.000 0.438 205 K N 0.917 121.261 120.400 -0.093 0.000 1.985 205 K HA -0.103 4.217 4.320 -0.001 0.000 0.210 205 K C 2.095 178.649 176.600 -0.077 0.000 1.047 205 K CA 1.094 57.327 56.287 -0.091 0.000 0.932 205 K CB -0.175 32.251 32.500 -0.123 0.000 0.716 205 K HN 0.078 nan 8.250 nan 0.000 0.439 206 I N 0.666 121.174 120.570 -0.102 0.000 2.226 206 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 206 I C 2.114 178.216 176.117 -0.026 0.000 1.100 206 I CA 1.218 62.475 61.300 -0.071 0.000 1.374 206 I CB -0.334 37.599 38.000 -0.112 0.000 1.057 206 I HN 0.235 nan 8.210 nan 0.000 0.413 207 A N 0.317 123.120 122.820 -0.028 0.000 2.248 207 A HA -0.127 4.192 4.320 -0.001 0.000 0.210 207 A C 2.131 179.713 177.584 -0.002 0.000 1.174 207 A CA 0.946 52.980 52.037 -0.005 0.000 0.750 207 A CB -0.504 18.492 19.000 -0.006 0.000 0.780 207 A HN 0.343 nan 8.150 nan 0.000 0.478 208 K N 0.331 120.724 120.400 -0.011 0.000 2.211 208 K HA 0.015 4.335 4.320 -0.001 0.000 0.203 208 K C 0.380 176.981 176.600 0.002 0.000 1.050 208 K CA 0.471 56.754 56.287 -0.007 0.000 0.945 208 K CB -0.026 32.466 32.500 -0.014 0.000 0.732 208 K HN 0.406 nan 8.250 nan 0.000 0.451 209 S N 1.875 117.579 115.700 0.008 0.000 2.592 209 S HA 0.183 4.653 4.470 -0.001 0.000 0.271 209 S C -2.432 172.179 174.600 0.019 0.000 1.326 209 S CA -1.251 56.958 58.200 0.015 0.000 1.024 209 S CB 0.932 64.146 63.200 0.024 0.000 0.921 209 S HN -0.030 nan 8.310 nan 0.000 0.527 210 P HA 0.115 nan 4.420 nan 0.000 0.265 210 P C 0.661 177.976 177.300 0.025 0.000 1.193 210 P CA -0.138 62.973 63.100 0.018 0.000 0.765 210 P CB 0.425 32.133 31.700 0.014 0.000 0.823 211 R N 3.392 123.909 120.500 0.027 0.000 2.091 211 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 211 R C 1.913 178.233 176.300 0.033 0.000 1.136 211 R CA 1.422 57.543 56.100 0.035 0.000 0.959 211 R CB -0.771 29.550 30.300 0.035 0.000 0.856 211 R HN 0.432 nan 8.270 nan 0.000 0.437 212 L N 0.399 121.636 121.223 0.023 0.000 2.079 212 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 212 L C 2.068 178.953 176.870 0.024 0.000 1.081 212 L CA 1.788 56.640 54.840 0.020 0.000 0.752 212 L CB -0.181 41.885 42.059 0.012 0.000 0.896 212 L HN 0.200 nan 8.230 nan 0.000 0.433 213 S N -0.273 115.441 115.700 0.024 0.000 2.387 213 S HA -0.088 4.381 4.470 -0.001 0.000 0.226 213 S C 1.840 176.466 174.600 0.042 0.000 1.026 213 S CA 1.166 59.382 58.200 0.027 0.000 0.972 213 S CB -0.257 62.957 63.200 0.023 0.000 0.814 213 S HN 0.383 nan 8.310 nan 0.000 0.477 214 L N 0.991 122.243 121.223 0.050 0.000 2.046 214 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 214 L C 2.310 179.222 176.870 0.071 0.000 1.077 214 L CA 0.959 55.840 54.840 0.068 0.000 0.747 214 L CB -0.659 41.442 42.059 0.070 0.000 0.896 214 L HN 0.212 nan 8.230 nan 0.000 0.432 215 V N -0.057 119.891 119.914 0.057 0.000 2.307 215 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 215 V C 2.727 178.851 176.094 0.050 0.000 1.045 215 V CA 1.776 64.107 62.300 0.052 0.000 1.024 215 V CB -0.858 30.989 31.823 0.041 0.000 0.651 215 V HN 0.469 nan 8.190 nan 0.000 0.449 216 A N -0.191 122.655 122.820 0.044 0.000 1.902 216 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 216 A C 2.162 179.788 177.584 0.071 0.000 1.181 216 A CA 2.053 54.116 52.037 0.042 0.000 0.623 216 A CB -0.583 18.430 19.000 0.020 0.000 0.818 216 A HN 0.438 nan 8.150 nan 0.000 0.443 217 L N 0.082 121.350 121.223 0.075 0.000 2.046 217 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 217 L C 2.325 179.266 176.870 0.118 0.000 1.077 217 L CA 2.676 57.581 54.840 0.109 0.000 0.747 217 L CB -0.589 41.528 42.059 0.097 0.000 0.896 217 L HN 0.493 nan 8.230 nan 0.000 0.432 218 K N -0.834 119.619 120.400 0.088 0.000 2.032 218 K HA -0.288 4.031 4.320 -0.001 0.000 0.209 218 K C 2.250 178.876 176.600 0.044 0.000 1.048 218 K CA 1.997 58.322 56.287 0.063 0.000 0.927 218 K CB -0.294 32.244 32.500 0.063 0.000 0.712 218 K HN 0.537 nan 8.250 nan 0.000 0.441 219 Q N -0.502 119.331 119.800 0.055 0.000 2.096 219 Q HA -0.271 4.068 4.340 -0.001 0.000 0.204 219 Q C 2.053 178.092 176.000 0.064 0.000 0.982 219 Q CA 2.051 57.880 55.803 0.044 0.000 0.850 219 Q CB -0.194 28.572 28.738 0.046 0.000 0.901 219 Q HN 0.555 nan 8.270 nan 0.000 0.422 220 H N -0.084 118.987 119.070 0.002 0.000 2.326 220 H HA -0.038 4.518 4.556 -0.001 0.000 0.301 220 H C 1.717 177.044 175.328 -0.001 0.000 1.081 220 H CA 1.848 57.898 56.048 0.003 0.000 1.334 220 H CB -0.166 29.600 29.762 0.007 0.000 1.385 220 H HN 0.267 nan 8.280 nan 0.000 0.504 221 L N -0.612 120.555 121.223 -0.093 0.000 2.217 221 L HA -0.057 4.282 4.340 -0.001 0.000 0.211 221 L C 2.089 178.884 176.870 -0.125 0.000 1.107 221 L CA 1.101 55.849 54.840 -0.153 0.000 0.783 221 L CB -0.168 41.861 42.059 -0.050 0.000 0.919 221 L HN 0.225 nan 8.230 nan 0.000 0.442 222 S N -0.259 115.393 115.700 -0.081 0.000 2.562 222 S HA 0.090 4.560 4.470 -0.001 0.000 0.221 222 S C 2.104 176.666 174.600 -0.063 0.000 0.975 222 S CA 0.603 58.763 58.200 -0.067 0.000 0.918 222 S CB 0.195 63.360 63.200 -0.059 0.000 0.772 222 S HN 0.426 nan 8.310 nan 0.000 0.531 223 A N 2.377 125.151 122.820 -0.076 0.000 1.902 223 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 223 A C 1.835 179.398 177.584 -0.036 0.000 1.181 223 A CA 1.616 53.622 52.037 -0.050 0.000 0.623 223 A CB -0.566 18.404 19.000 -0.049 0.000 0.818 223 A HN 0.315 nan 8.150 nan 0.000 0.443 224 D N 0.152 120.522 120.400 -0.051 0.000 2.087 224 D HA -0.146 4.494 4.640 -0.001 0.000 0.192 224 D C 1.939 178.245 176.300 0.009 0.000 0.993 224 D CA 1.231 55.218 54.000 -0.023 0.000 0.828 224 D CB -0.319 40.460 40.800 -0.034 0.000 0.968 224 D HN 0.310 nan 8.370 nan 0.000 0.448 225 I N 0.696 121.274 120.570 0.014 0.000 2.208 225 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 225 I C 2.274 178.444 176.117 0.087 0.000 1.097 225 I CA 1.033 62.372 61.300 0.065 0.000 1.363 225 I CB -0.781 37.258 38.000 0.064 0.000 1.051 225 I HN -0.015 nan 8.210 nan 0.000 0.413 226 K N 1.167 121.578 120.400 0.018 0.000 2.103 226 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 226 K C 2.141 178.775 176.600 0.056 0.000 1.048 226 K CA 1.557 57.844 56.287 0.001 0.000 0.930 226 K CB -0.258 32.215 32.500 -0.044 0.000 0.716 226 K HN 0.303 nan 8.250 nan 0.000 0.444 227 A N 0.659 123.503 122.820 0.042 0.000 1.969 227 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 227 A C 1.656 179.274 177.584 0.058 0.000 1.169 227 A CA 1.512 53.573 52.037 0.040 0.000 0.635 227 A CB -0.248 18.765 19.000 0.022 0.000 0.810 227 A HN 0.260 nan 8.150 nan 0.000 0.445 228 K N -1.933 118.513 120.400 0.076 0.000 2.361 228 K HA 0.103 4.422 4.320 -0.001 0.000 0.196 228 K C 1.528 178.175 176.600 0.080 0.000 1.039 228 K CA 0.465 56.791 56.287 0.065 0.000 1.001 228 K CB -0.139 32.394 32.500 0.055 0.000 0.795 228 K HN 0.465 nan 8.250 nan 0.000 0.495 229 F N 2.909 122.848 119.950 -0.018 0.000 2.075 229 F HA -0.101 4.425 4.527 -0.001 0.000 0.297 229 F C -1.043 174.739 175.800 -0.029 0.000 1.113 229 F CA 1.192 59.177 58.000 -0.026 0.000 1.218 229 F CB -0.757 38.212 39.000 -0.051 0.000 0.984 229 F HN -0.048 nan 8.300 nan 0.000 0.472 230 P HA -0.204 nan 4.420 nan 0.000 0.215 230 P C 1.388 178.652 177.300 -0.060 0.000 1.153 230 P CA 1.838 64.958 63.100 0.035 0.000 0.853 230 P CB -0.025 31.710 31.700 0.058 0.000 0.788 231 E N -0.148 120.024 120.200 -0.046 0.000 2.072 231 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 231 E C 1.996 178.534 176.600 -0.103 0.000 0.985 231 E CA 1.540 57.906 56.400 -0.057 0.000 0.801 231 E CB -1.175 28.508 29.700 -0.029 0.000 0.750 231 E HN 0.050 nan 8.360 nan 0.000 0.452 232 A N 0.989 123.718 122.820 -0.151 0.000 1.883 232 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 232 A C 2.321 179.751 177.584 -0.258 0.000 1.186 232 A CA 1.464 53.385 52.037 -0.194 0.000 0.624 232 A CB -0.688 18.178 19.000 -0.223 0.000 0.822 232 A HN 0.350 nan 8.150 nan 0.000 0.444 233 I N -0.117 120.216 120.570 -0.394 0.000 2.163 233 I HA -0.246 3.924 4.170 -0.001 0.000 0.243 233 I C 2.511 178.522 176.117 -0.176 0.000 1.085 233 I CA 2.146 63.238 61.300 -0.346 0.000 1.347 233 I CB -0.758 37.012 38.000 -0.382 0.000 1.044 233 I HN 0.487 nan 8.210 nan 0.000 0.408 234 K N 1.101 121.423 120.400 -0.129 0.000 2.025 234 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 234 K C 2.128 178.691 176.600 -0.062 0.000 1.049 234 K CA 1.411 57.653 56.287 -0.075 0.000 0.933 234 K CB 0.045 32.514 32.500 -0.052 0.000 0.714 234 K HN 0.187 nan 8.250 nan 0.000 0.438 235 K N 0.599 120.958 120.400 -0.069 0.000 2.026 235 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 235 K C 2.124 178.698 176.600 -0.044 0.000 1.048 235 K CA 1.692 57.950 56.287 -0.049 0.000 0.929 235 K CB -0.031 32.441 32.500 -0.048 0.000 0.713 235 K HN 0.242 nan 8.250 nan 0.000 0.439 236 E N 0.513 120.671 120.200 -0.071 0.000 2.110 236 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 236 E C 1.938 178.519 176.600 -0.032 0.000 0.988 236 E CA 0.679 57.041 56.400 -0.064 0.000 0.804 236 E CB 0.039 29.671 29.700 -0.113 0.000 0.745 236 E HN 0.071 nan 8.360 nan 0.000 0.458 237 L N 1.649 122.843 121.223 -0.049 0.000 2.017 237 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 237 L C 2.220 179.113 176.870 0.037 0.000 1.073 237 L CA 1.918 56.751 54.840 -0.011 0.000 0.745 237 L CB -0.508 41.526 42.059 -0.042 0.000 0.894 237 L HN 0.125 nan 8.230 nan 0.000 0.432 238 E N -0.388 119.819 120.200 0.010 0.000 2.070 238 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 238 E C 2.177 178.795 176.600 0.030 0.000 1.004 238 E CA 2.197 58.605 56.400 0.015 0.000 0.805 238 E CB -0.240 29.461 29.700 0.002 0.000 0.744 238 E HN 0.645 nan 8.360 nan 0.000 0.451 239 I N -0.238 120.353 120.570 0.035 0.000 2.286 239 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 239 I C 2.552 178.717 176.117 0.080 0.000 1.104 239 I CA 1.219 62.545 61.300 0.044 0.000 1.397 239 I CB -0.408 37.611 38.000 0.031 0.000 1.072 239 I HN 0.220 nan 8.210 nan 0.000 0.417 240 H N 1.133 120.205 119.070 0.005 0.000 2.319 240 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 240 H C 2.235 177.589 175.328 0.043 0.000 1.092 240 H CA 1.771 57.837 56.048 0.030 0.000 1.302 240 H CB 0.090 29.825 29.762 -0.046 0.000 1.373 240 H HN 0.185 nan 8.280 nan 0.000 0.497 241 Q N 0.008 119.817 119.800 0.015 0.000 2.135 241 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 241 Q C 2.649 178.634 176.000 -0.025 0.000 0.981 241 Q CA 1.425 57.213 55.803 -0.025 0.000 0.856 241 Q CB -0.371 28.380 28.738 0.023 0.000 0.902 241 Q HN 0.455 nan 8.270 nan 0.000 0.425 242 V N 0.883 120.794 119.914 -0.007 0.000 2.323 242 V HA -0.200 3.919 4.120 -0.001 0.000 0.244 242 V C 2.559 178.652 176.094 -0.002 0.000 1.041 242 V CA 2.192 64.492 62.300 0.000 0.000 1.025 242 V CB -1.144 30.686 31.823 0.012 0.000 0.656 242 V HN 0.528 nan 8.190 nan 0.000 0.451 243 T N -2.248 112.312 114.554 0.009 0.000 2.942 243 T HA -0.109 4.240 4.350 -0.001 0.000 0.265 243 T C 1.798 176.523 174.700 0.042 0.000 1.062 243 T CA 1.075 63.207 62.100 0.053 0.000 1.139 243 T CB -0.487 68.455 68.868 0.124 0.000 0.883 243 T HN 0.334 nan 8.240 nan 0.000 0.468 244 F N 2.825 122.607 119.950 -0.280 0.000 2.186 244 F HA 0.211 4.738 4.527 -0.001 0.000 0.299 244 F C 1.111 176.750 175.800 -0.268 0.000 1.090 244 F CA 0.631 58.339 58.000 -0.486 0.000 1.307 244 F CB -0.221 38.149 39.000 -1.050 0.000 1.019 244 F HN 0.065 nan 8.300 nan 0.000 0.489 245 N N 2.069 120.707 118.700 -0.102 0.000 2.994 245 N HA 0.076 4.815 4.740 -0.001 0.000 0.306 245 N C -0.884 174.569 175.510 -0.095 0.000 1.348 245 N CA 0.114 53.105 53.050 -0.098 0.000 1.109 245 N CB 0.116 38.610 38.487 0.012 0.000 1.415 245 N HN 0.520 nan 8.380 nan 0.000 0.529 246 Q N 0.328 120.053 119.800 -0.125 0.000 2.235 246 Q HA 0.297 4.636 4.340 -0.001 0.000 0.256 246 Q C -1.325 174.623 176.000 -0.086 0.000 0.951 246 Q CA -1.802 53.959 55.803 -0.071 0.000 0.890 246 Q CB 1.609 30.326 28.738 -0.036 0.000 1.279 246 Q HN 0.073 nan 8.270 nan 0.000 0.444 247 P HA -0.282 nan 4.420 nan 0.000 0.216 247 P C 0.734 178.003 177.300 -0.051 0.000 1.153 247 P CA 1.642 64.712 63.100 -0.051 0.000 0.858 247 P CB 0.135 31.817 31.700 -0.030 0.000 0.789 248 E N -0.655 119.524 120.200 -0.035 0.000 2.427 248 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 248 E C 1.762 178.351 176.600 -0.018 0.000 1.028 248 E CA 0.279 56.669 56.400 -0.017 0.000 0.864 248 E CB -0.467 29.235 29.700 0.002 0.000 0.813 248 E HN 0.120 nan 8.360 nan 0.000 0.514 249 I N 2.247 122.780 120.570 -0.062 0.000 2.226 249 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 249 I C 2.672 178.746 176.117 -0.073 0.000 1.100 249 I CA 1.297 62.552 61.300 -0.076 0.000 1.374 249 I CB -1.476 36.376 38.000 -0.247 0.000 1.057 249 I HN 0.201 nan 8.210 nan 0.000 0.413 250 A N 0.244 122.998 122.820 -0.111 0.000 1.908 250 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 250 A C 2.638 180.230 177.584 0.014 0.000 1.181 250 A CA 2.386 54.388 52.037 -0.059 0.000 0.627 250 A CB -0.910 18.053 19.000 -0.061 0.000 0.818 250 A HN 0.440 nan 8.150 nan 0.000 0.445 251 S N -0.835 114.873 115.700 0.012 0.000 2.383 251 S HA -0.161 4.308 4.470 -0.001 0.000 0.227 251 S C 2.155 176.801 174.600 0.076 0.000 1.026 251 S CA 1.349 59.570 58.200 0.035 0.000 0.981 251 S CB -0.334 62.877 63.200 0.018 0.000 0.818 251 S HN 0.604 nan 8.310 nan 0.000 0.472 252 R N 0.266 120.818 120.500 0.088 0.000 2.081 252 R HA 0.043 4.383 4.340 -0.001 0.000 0.235 252 R C 2.275 178.707 176.300 0.220 0.000 1.131 252 R CA 1.809 57.990 56.100 0.135 0.000 0.960 252 R CB -0.489 29.896 30.300 0.142 0.000 0.856 252 R HN 0.476 nan 8.270 nan 0.000 0.436 253 I N 0.657 121.362 120.570 0.225 0.000 2.163 253 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 253 I C 2.789 179.110 176.117 0.340 0.000 1.085 253 I CA 1.396 62.845 61.300 0.247 0.000 1.347 253 I CB -0.381 37.673 38.000 0.091 0.000 1.044 253 I HN 0.284 nan 8.210 nan 0.000 0.408 254 Q N 0.586 120.562 119.800 0.295 0.000 2.135 254 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 254 Q C 2.084 178.269 176.000 0.308 0.000 0.981 254 Q CA 1.449 57.435 55.803 0.305 0.000 0.856 254 Q CB 0.069 28.854 28.738 0.079 0.000 0.902 254 Q HN 0.438 nan 8.270 nan 0.000 0.425 255 Q N -0.062 119.860 119.800 0.205 0.000 2.488 255 Q HA -0.081 4.259 4.340 -0.001 0.000 0.211 255 Q C 1.114 177.210 176.000 0.160 0.000 0.967 255 Q CA 0.698 56.591 55.803 0.150 0.000 0.926 255 Q CB 0.326 29.119 28.738 0.091 0.000 0.992 255 Q HN 0.451 nan 8.270 nan 0.000 0.506 256 E N -0.609 119.721 120.200 0.217 0.000 2.447 256 E HA 0.072 4.421 4.350 -0.001 0.000 0.195 256 E C 0.330 176.976 176.600 0.077 0.000 1.028 256 E CA -0.191 56.286 56.400 0.129 0.000 0.876 256 E CB 0.005 29.812 29.700 0.180 0.000 0.885 256 E HN 0.248 nan 8.360 nan 0.000 0.500 257 F N 0.000 119.979 119.950 0.048 0.000 2.286 257 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 257 F CA 0.000 58.012 58.000 0.020 0.000 1.383 257 F CB 0.000 39.011 39.000 0.017 0.000 1.145 257 F HN 0.000 nan 8.300 nan 0.000 0.574