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 1ovn_1_A DATA FIRST_RESID 24 DATA SEQUENCE CTGCVDLDEL SFEKTVERFP YSVVKFDIAY PYGEKHEAFT AFSKSAHKAT DATA SEQUENCE KDLLIATVGV KDYGELENKA LGDRYKVDDK NFPSIFLFKG NADEYVQLPS DATA SEQUENCE HVDVTLDNLK AFVSANTPLY IGRDGCIKEF NEVLKNYANI PDAEQLKLIE DATA SEQUENCE KLQAKQEQLT DPEQQQNARA YLIYMRKIHE VGYDFLEEET KRLLRLKAGK DATA SEQUENCE VTEAKKEELL RKLNILEVFR VHKVTKTAP 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 24 C HA 0.000 nan 4.460 nan 0.000 0.325 24 C C 0.000 175.026 174.990 0.059 0.000 1.270 24 C CA 0.000 59.105 59.018 0.145 0.000 1.963 24 C CB 0.000 27.767 27.740 0.045 0.000 2.134 25 T N 0.395 114.957 114.554 0.013 0.000 2.853 25 T HA 0.448 4.797 4.350 -0.002 0.000 0.298 25 T C 1.503 176.154 174.700 -0.082 0.000 0.978 25 T CA 2.144 64.223 62.100 -0.034 0.000 1.152 25 T CB -0.340 68.502 68.868 -0.043 0.000 0.914 25 T HN 2.926 nan 8.240 nan 0.000 0.539 26 G N 3.442 112.161 108.800 -0.136 0.000 2.234 26 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 26 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 26 G C 0.522 175.419 174.900 -0.006 0.000 0.987 26 G CA 0.133 45.073 45.100 -0.266 0.000 0.625 26 G HN 1.000 nan 8.290 nan 0.000 0.532 27 C N 1.100 120.421 119.300 0.035 0.000 2.514 27 C HA 0.650 5.109 4.460 -0.002 0.000 0.392 27 C C 1.011 176.037 174.990 0.059 0.000 1.294 27 C CA -0.789 58.289 59.018 0.099 0.000 1.957 27 C CB 0.974 28.828 27.740 0.190 0.000 2.541 27 C HN 0.349 nan 8.230 nan 0.000 0.569 28 V N 2.944 122.880 119.914 0.037 0.000 2.427 28 V HA 0.255 4.374 4.120 -0.002 0.000 0.286 28 V C -0.093 176.003 176.094 0.004 0.000 1.034 28 V CA 0.036 62.339 62.300 0.006 0.000 0.893 28 V CB 1.771 33.575 31.823 -0.032 0.000 0.982 28 V HN 0.900 nan 8.190 nan 0.000 0.452 29 D N 4.240 124.638 120.400 -0.003 0.000 2.249 29 D HA 0.549 5.188 4.640 -0.002 0.000 0.246 29 D C -0.648 175.634 176.300 -0.030 0.000 1.114 29 D CA -0.002 53.981 54.000 -0.027 0.000 0.854 29 D CB 0.860 41.637 40.800 -0.038 0.000 1.132 29 D HN 0.357 nan 8.370 nan 0.000 0.461 30 L N 2.706 123.908 121.223 -0.034 0.000 2.319 30 L HA 0.580 4.919 4.340 -0.002 0.000 0.267 30 L C -0.275 176.601 176.870 0.009 0.000 1.011 30 L CA -0.957 53.894 54.840 0.018 0.000 0.818 30 L CB 1.853 43.974 42.059 0.104 0.000 1.316 30 L HN 0.535 nan 8.230 nan 0.000 0.432 31 D N -1.889 118.537 120.400 0.044 0.000 2.781 31 D HA 0.182 4.821 4.640 -0.002 0.000 0.295 31 D C 0.321 176.652 176.300 0.051 0.000 1.143 31 D CA -0.651 53.357 54.000 0.013 0.000 1.076 31 D CB 0.540 41.336 40.800 -0.008 0.000 1.444 31 D HN 0.476 nan 8.370 nan 0.000 0.567 32 E N -0.580 119.633 120.200 0.022 0.000 2.171 32 E HA -0.118 4.231 4.350 -0.002 0.000 0.197 32 E C 1.842 178.480 176.600 0.063 0.000 0.997 32 E CA 0.955 57.377 56.400 0.036 0.000 0.810 32 E CB -0.104 29.604 29.700 0.013 0.000 0.738 32 E HN 0.367 nan 8.360 nan 0.000 0.467 33 L N 0.587 121.840 121.223 0.050 0.000 2.209 33 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 33 L C 2.494 179.397 176.870 0.056 0.000 1.094 33 L CA 1.175 56.043 54.840 0.046 0.000 0.790 33 L CB -0.200 41.876 42.059 0.029 0.000 0.932 33 L HN 0.183 nan 8.230 nan 0.000 0.447 34 S N -1.536 114.203 115.700 0.065 0.000 2.503 34 S HA -0.042 4.427 4.470 -0.002 0.000 0.215 34 S C 1.702 176.331 174.600 0.048 0.000 1.003 34 S CA -0.309 57.918 58.200 0.045 0.000 0.910 34 S CB -0.334 62.883 63.200 0.029 0.000 0.790 34 S HN 0.270 nan 8.310 nan 0.000 0.514 35 F N 3.115 123.035 119.950 -0.051 0.000 2.031 35 F HA -0.029 4.497 4.527 -0.001 0.000 0.295 35 F C 2.516 178.259 175.800 -0.095 0.000 1.133 35 F CA 2.181 60.127 58.000 -0.090 0.000 1.188 35 F CB -0.546 38.408 39.000 -0.077 0.000 0.974 35 F HN 0.311 nan 8.300 nan 0.000 0.473 36 E N 0.133 120.369 120.200 0.061 0.000 2.077 36 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 36 E C 2.194 178.714 176.600 -0.134 0.000 0.989 36 E CA 1.308 57.668 56.400 -0.067 0.000 0.800 36 E CB -0.173 29.599 29.700 0.120 0.000 0.746 36 E HN 0.413 nan 8.360 nan 0.000 0.452 37 K N -0.459 119.906 120.400 -0.058 0.000 2.211 37 K HA -0.072 4.247 4.320 -0.002 0.000 0.203 37 K C 2.024 178.591 176.600 -0.055 0.000 1.050 37 K CA 1.542 57.804 56.287 -0.041 0.000 0.945 37 K CB 0.088 32.581 32.500 -0.010 0.000 0.732 37 K HN 0.162 nan 8.250 nan 0.000 0.451 38 T N 0.449 114.947 114.554 -0.094 0.000 2.894 38 T HA -0.039 4.310 4.350 -0.002 0.000 0.258 38 T C 1.938 176.614 174.700 -0.040 0.000 1.043 38 T CA 0.543 62.624 62.100 -0.032 0.000 1.141 38 T CB 0.001 68.832 68.868 -0.061 0.000 0.873 38 T HN -0.091 nan 8.240 nan 0.000 0.449 39 V N 2.805 122.532 119.914 -0.311 0.000 2.469 39 V HA -0.173 3.946 4.120 -0.002 0.000 0.251 39 V C 2.550 178.572 176.094 -0.119 0.000 1.064 39 V CA 1.989 64.074 62.300 -0.358 0.000 1.066 39 V CB -0.683 30.609 31.823 -0.884 0.000 0.667 39 V HN 0.718 nan 8.190 nan 0.000 0.461 40 E N -0.361 119.774 120.200 -0.108 0.000 2.511 40 E HA -0.107 4.242 4.350 -0.002 0.000 0.196 40 E C 1.735 178.318 176.600 -0.028 0.000 1.066 40 E CA 0.189 56.562 56.400 -0.045 0.000 0.871 40 E CB -0.020 29.657 29.700 -0.037 0.000 0.863 40 E HN 0.418 nan 8.360 nan 0.000 0.520 41 R N 0.077 120.576 120.500 -0.001 0.000 2.334 41 R HA 0.236 4.575 4.340 -0.002 0.000 0.216 41 R C -0.475 175.679 176.300 -0.244 0.000 0.905 41 R CA 0.128 56.162 56.100 -0.109 0.000 1.064 41 R CB 0.159 30.371 30.300 -0.146 0.000 1.046 41 R HN 0.114 nan 8.270 nan 0.000 0.508 42 F N 0.104 120.001 119.950 -0.089 0.000 2.522 42 F HA 0.350 4.876 4.527 -0.001 0.000 0.324 42 F C -1.354 174.371 175.800 -0.125 0.000 1.077 42 F CA -2.701 55.253 58.000 -0.076 0.000 0.944 42 F CB 1.713 40.684 39.000 -0.048 0.000 1.175 42 F HN -0.251 nan 8.300 nan 0.000 0.468 43 P HA -0.124 nan 4.420 nan 0.000 0.215 43 P C -1.011 175.906 177.300 -0.638 0.000 1.153 43 P CA 1.784 64.704 63.100 -0.299 0.000 0.853 43 P CB 0.142 31.743 31.700 -0.165 0.000 0.788 44 Y N -2.973 117.423 120.300 0.160 0.000 2.588 44 Y HA 0.547 5.096 4.550 -0.002 0.000 0.343 44 Y C -0.128 175.846 175.900 0.122 0.000 1.065 44 Y CA -0.807 57.374 58.100 0.134 0.000 1.038 44 Y CB 1.718 40.227 38.460 0.082 0.000 1.297 44 Y HN -0.425 nan 8.280 nan 0.000 0.467 45 S N 0.904 116.787 115.700 0.305 0.000 2.548 45 S HA 0.665 5.134 4.470 -0.002 0.000 0.276 45 S C -1.555 173.253 174.600 0.346 0.000 1.129 45 S CA -0.766 57.554 58.200 0.199 0.000 0.931 45 S CB 1.875 65.147 63.200 0.120 0.000 1.068 45 S HN 0.317 nan 8.310 nan 0.000 0.480 46 V N 3.266 123.376 119.914 0.326 0.000 2.384 46 V HA 0.574 4.693 4.120 -0.002 0.000 0.287 46 V C -0.620 175.790 176.094 0.527 0.000 1.020 46 V CA -0.526 62.062 62.300 0.480 0.000 0.850 46 V CB 1.583 33.745 31.823 0.564 0.000 0.987 46 V HN 0.696 nan 8.190 nan 0.000 0.436 47 V N 4.912 125.143 119.914 0.529 0.000 2.540 47 V HA 0.492 4.611 4.120 -0.002 0.000 0.302 47 V C -0.190 176.004 176.094 0.167 0.000 1.035 47 V CA -0.969 61.526 62.300 0.325 0.000 0.873 47 V CB 1.940 33.962 31.823 0.333 0.000 0.992 47 V HN 0.853 nan 8.190 nan 0.000 0.428 48 K N 4.119 124.373 120.400 -0.244 0.000 2.293 48 K HA 0.574 4.893 4.320 -0.002 0.000 0.267 48 K C -1.409 174.990 176.600 -0.336 0.000 1.010 48 K CA -0.397 55.624 56.287 -0.444 0.000 0.875 48 K CB 0.703 32.456 32.500 -1.245 0.000 1.106 48 K HN 0.441 nan 8.250 nan 0.000 0.450 49 F N 2.871 122.751 119.950 -0.116 0.000 2.394 49 F HA 0.371 4.897 4.527 -0.002 0.000 0.340 49 F C 0.547 176.069 175.800 -0.463 0.000 1.105 49 F CA 0.085 57.960 58.000 -0.208 0.000 1.124 49 F CB 1.290 40.290 39.000 0.001 0.000 1.145 49 F HN 0.619 nan 8.300 nan 0.000 0.505 50 D N 0.475 120.472 120.400 -0.672 0.000 2.713 50 D HA 0.291 4.930 4.640 -0.002 0.000 0.306 50 D C -0.802 174.912 176.300 -0.977 0.000 1.299 50 D CA -0.367 53.050 54.000 -0.972 0.000 0.823 50 D CB 1.711 42.258 40.800 -0.421 0.000 1.353 50 D HN 0.268 nan 8.370 nan 0.000 0.447 51 I N -0.588 119.617 120.570 -0.608 0.000 3.045 51 I HA 0.649 4.818 4.170 -0.002 0.000 0.288 51 I C 0.923 176.888 176.117 -0.254 0.000 1.238 51 I CA -0.613 60.527 61.300 -0.267 0.000 1.396 51 I CB -0.927 37.047 38.000 -0.043 0.000 1.355 51 I HN 0.590 nan 8.210 nan 0.000 0.601 52 A N 2.892 125.601 122.820 -0.185 0.000 2.406 52 A HA 0.499 4.818 4.320 -0.002 0.000 0.243 52 A C 0.161 177.631 177.584 -0.190 0.000 1.082 52 A CA -0.220 51.621 52.037 -0.326 0.000 0.786 52 A CB -0.914 17.858 19.000 -0.381 0.000 1.029 52 A HN 1.777 nan 8.150 nan 0.000 0.495 53 Y N -1.597 118.672 120.300 -0.053 0.000 2.976 53 Y HA -0.159 4.390 4.550 -0.002 0.000 0.204 53 Y C -1.878 174.008 175.900 -0.022 0.000 1.257 53 Y CA 0.278 58.358 58.100 -0.033 0.000 0.856 53 Y CB -2.240 36.222 38.460 0.004 0.000 1.222 53 Y HN 0.574 nan 8.280 nan 0.000 0.442 54 P HA 0.334 nan 4.420 nan 0.000 0.272 54 P C -0.445 176.715 177.300 -0.233 0.000 1.240 54 P CA 0.136 63.062 63.100 -0.291 0.000 0.791 54 P CB 1.074 32.416 31.700 -0.598 0.000 0.978 55 Y N -3.641 116.527 120.300 -0.220 0.000 2.662 55 Y HA 0.621 5.170 4.550 -0.002 0.000 0.334 55 Y C -0.291 175.646 175.900 0.061 0.000 1.185 55 Y CA -0.600 57.473 58.100 -0.045 0.000 1.074 55 Y CB 0.534 38.992 38.460 -0.003 0.000 1.330 55 Y HN 0.957 nan 8.280 nan 0.000 0.458 56 G N -0.010 108.919 108.800 0.214 0.000 2.384 56 G HA2 0.351 4.310 3.960 -0.002 0.000 0.668 56 G HA3 0.351 4.310 3.960 -0.002 0.000 0.668 56 G C 0.063 175.039 174.900 0.127 0.000 1.280 56 G CA 0.385 45.560 45.100 0.124 0.000 0.992 56 G HN 1.492 nan 8.290 nan 0.000 0.512 57 E N -0.688 119.561 120.200 0.082 0.000 2.107 57 E HA -0.017 4.332 4.350 -0.002 0.000 0.191 57 E C 2.524 179.167 176.600 0.072 0.000 0.982 57 E CA 2.239 58.684 56.400 0.075 0.000 0.809 57 E CB -0.433 29.299 29.700 0.054 0.000 0.756 57 E HN 0.858 nan 8.360 nan 0.000 0.459 58 K N -0.800 119.636 120.400 0.060 0.000 2.097 58 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 58 K C 2.207 178.881 176.600 0.122 0.000 1.050 58 K CA 1.124 57.449 56.287 0.064 0.000 0.938 58 K CB -0.588 31.928 32.500 0.027 0.000 0.718 58 K HN 0.839 nan 8.250 nan 0.000 0.442 59 H N 1.098 120.196 119.070 0.046 0.000 2.389 59 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 59 H C 2.079 177.502 175.328 0.159 0.000 1.081 59 H CA 2.072 58.177 56.048 0.095 0.000 1.345 59 H CB 0.035 29.822 29.762 0.041 0.000 1.393 59 H HN 0.257 nan 8.280 nan 0.000 0.520 60 E N -0.522 119.716 120.200 0.064 0.000 2.152 60 E HA -0.022 4.327 4.350 -0.002 0.000 0.192 60 E C 2.445 179.056 176.600 0.018 0.000 0.983 60 E CA 0.670 57.082 56.400 0.020 0.000 0.818 60 E CB -0.543 29.205 29.700 0.079 0.000 0.758 60 E HN 0.717 nan 8.360 nan 0.000 0.467 61 A N -0.060 122.794 122.820 0.057 0.000 1.897 61 A HA -0.030 4.289 4.320 -0.002 0.000 0.215 61 A C 1.953 179.600 177.584 0.105 0.000 1.181 61 A CA 1.242 53.319 52.037 0.067 0.000 0.620 61 A CB -0.663 18.374 19.000 0.063 0.000 0.821 61 A HN 0.432 nan 8.150 nan 0.000 0.443 62 F N 1.585 121.523 119.950 -0.020 0.000 2.126 62 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 62 F C 2.546 178.373 175.800 0.044 0.000 1.096 62 F CA 2.142 60.166 58.000 0.041 0.000 1.255 62 F CB -0.698 38.291 39.000 -0.018 0.000 0.997 62 F HN 0.220 nan 8.300 nan 0.000 0.479 63 T N 0.277 114.793 114.554 -0.063 0.000 2.665 63 T HA -0.248 4.101 4.350 -0.002 0.000 0.268 63 T C 2.218 176.862 174.700 -0.093 0.000 1.035 63 T CA 1.595 63.622 62.100 -0.122 0.000 1.151 63 T CB -0.891 67.898 68.868 -0.132 0.000 0.862 63 T HN 0.351 nan 8.240 nan 0.000 0.438 64 A N 0.973 123.769 122.820 -0.040 0.000 1.933 64 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 64 A C 2.021 179.590 177.584 -0.025 0.000 1.175 64 A CA 1.479 53.504 52.037 -0.021 0.000 0.628 64 A CB -0.931 18.077 19.000 0.013 0.000 0.814 64 A HN 0.508 nan 8.150 nan 0.000 0.444 65 F N 0.814 120.647 119.950 -0.196 0.000 2.146 65 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 65 F C 2.616 178.247 175.800 -0.282 0.000 1.096 65 F CA 1.623 59.475 58.000 -0.245 0.000 1.275 65 F CB -0.651 38.153 39.000 -0.326 0.000 1.008 65 F HN 0.222 nan 8.300 nan 0.000 0.480 66 S N 0.318 115.708 115.700 -0.515 0.000 2.353 66 S HA -0.247 4.222 4.470 -0.002 0.000 0.222 66 S C 2.166 176.640 174.600 -0.210 0.000 1.035 66 S CA 1.808 59.729 58.200 -0.465 0.000 1.025 66 S CB -0.420 62.650 63.200 -0.217 0.000 0.902 66 S HN 0.498 nan 8.310 nan 0.000 0.440 67 K N 0.576 120.894 120.400 -0.137 0.000 2.074 67 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 67 K C 2.561 179.096 176.600 -0.108 0.000 1.048 67 K CA 1.593 57.836 56.287 -0.074 0.000 0.926 67 K CB -0.511 31.949 32.500 -0.067 0.000 0.713 67 K HN 0.437 nan 8.250 nan 0.000 0.444 68 S N 0.506 116.096 115.700 -0.182 0.000 2.383 68 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 68 S C 2.072 176.516 174.600 -0.260 0.000 1.026 68 S CA 1.080 59.172 58.200 -0.180 0.000 0.981 68 S CB -0.089 63.031 63.200 -0.134 0.000 0.818 68 S HN 0.353 nan 8.310 nan 0.000 0.472 69 A N 0.192 122.726 122.820 -0.477 0.000 1.929 69 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 69 A C 1.809 179.160 177.584 -0.389 0.000 1.176 69 A CA 1.560 53.282 52.037 -0.525 0.000 0.628 69 A CB -1.036 17.401 19.000 -0.938 0.000 0.816 69 A HN 0.733 nan 8.150 nan 0.000 0.444 70 H N -0.644 118.271 119.070 -0.258 0.000 2.423 70 H HA -0.042 4.513 4.556 -0.002 0.000 0.297 70 H C 2.236 177.495 175.328 -0.115 0.000 1.075 70 H CA 1.709 57.661 56.048 -0.159 0.000 1.342 70 H CB 0.216 29.893 29.762 -0.142 0.000 1.395 70 H HN 0.351 nan 8.280 nan 0.000 0.530 71 K N -0.300 120.089 120.400 -0.019 0.000 2.288 71 K HA 0.123 4.442 4.320 -0.002 0.000 0.201 71 K C 2.164 178.733 176.600 -0.052 0.000 1.048 71 K CA 0.730 56.997 56.287 -0.033 0.000 0.956 71 K CB -0.031 32.439 32.500 -0.050 0.000 0.746 71 K HN 0.497 nan 8.250 nan 0.000 0.461 72 A N -0.058 122.709 122.820 -0.088 0.000 2.035 72 A HA 0.224 4.543 4.320 -0.002 0.000 0.208 72 A C 1.114 178.664 177.584 -0.055 0.000 1.206 72 A CA 0.680 52.666 52.037 -0.084 0.000 0.773 72 A CB 0.473 19.389 19.000 -0.139 0.000 0.878 72 A HN 0.412 nan 8.150 nan 0.000 0.469 73 T N -1.849 112.662 114.554 -0.072 0.000 2.906 73 T HA 0.614 4.963 4.350 -0.002 0.000 0.295 73 T C 0.474 175.170 174.700 -0.007 0.000 1.075 73 T CA 0.067 62.148 62.100 -0.031 0.000 1.005 73 T CB 1.903 70.746 68.868 -0.040 0.000 1.136 73 T HN 0.166 nan 8.240 nan 0.000 0.498 74 K N -0.246 120.177 120.400 0.038 0.000 2.358 74 K HA 0.231 4.550 4.320 -0.002 0.000 0.200 74 K C 0.666 177.343 176.600 0.128 0.000 1.030 74 K CA 0.173 56.506 56.287 0.077 0.000 1.097 74 K CB -0.039 nan 32.500 nan 0.000 0.862 74 K HN 0.574 nan 8.250 nan 0.000 0.534 75 D N -0.228 120.249 120.400 0.129 0.000 2.363 75 D HA 0.152 4.791 4.640 -0.002 0.000 0.214 75 D C -0.630 175.839 176.300 0.281 0.000 1.093 75 D CA -0.018 54.105 54.000 0.204 0.000 0.837 75 D CB 0.603 41.525 40.800 0.203 0.000 0.948 75 D HN 0.295 nan 8.370 nan 0.000 0.507 76 L N 1.524 122.844 121.223 0.162 0.000 2.319 76 L HA 0.366 4.705 4.340 -0.002 0.000 0.281 76 L C -1.050 175.729 176.870 -0.152 0.000 1.005 76 L CA -1.047 53.827 54.840 0.057 0.000 0.828 76 L CB 1.453 43.484 42.059 -0.047 0.000 1.227 76 L HN -0.200 nan 8.230 nan 0.000 0.415 77 L N 6.069 127.090 121.223 -0.337 0.000 2.380 77 L HA 0.512 4.851 4.340 -0.002 0.000 0.273 77 L C -0.819 175.876 176.870 -0.292 0.000 1.138 77 L CA 0.358 54.772 54.840 -0.710 0.000 0.832 77 L CB 0.497 41.838 42.059 -1.196 0.000 1.124 77 L HN 0.453 nan 8.230 nan 0.000 0.454 78 I N 5.450 125.885 120.570 -0.226 0.000 2.406 78 I HA 0.719 4.888 4.170 -0.002 0.000 0.290 78 I C 0.035 176.193 176.117 0.069 0.000 0.999 78 I CA -0.362 60.911 61.300 -0.045 0.000 1.124 78 I CB 0.780 38.679 38.000 -0.169 0.000 1.289 78 I HN 0.828 nan 8.210 nan 0.000 0.441 79 A N 4.655 127.609 122.820 0.224 0.000 2.593 79 A HA 0.952 5.271 4.320 -0.002 0.000 0.290 79 A C -0.539 177.132 177.584 0.145 0.000 1.126 79 A CA -0.488 51.625 52.037 0.128 0.000 0.695 79 A CB 2.065 21.050 19.000 -0.025 0.000 1.290 79 A HN 0.691 nan 8.150 nan 0.000 0.414 80 T N -2.056 112.496 114.554 -0.003 0.000 2.903 80 T HA 0.714 5.063 4.350 -0.002 0.000 0.299 80 T C -1.177 173.368 174.700 -0.258 0.000 1.093 80 T CA -0.681 61.329 62.100 -0.151 0.000 1.002 80 T CB 1.380 70.215 68.868 -0.054 0.000 1.127 80 T HN 1.097 nan 8.240 nan 0.000 0.488 81 V N 1.187 120.832 119.914 -0.448 0.000 2.577 81 V HA 0.759 4.878 4.120 -0.002 0.000 0.303 81 V C 0.568 176.458 176.094 -0.340 0.000 1.042 81 V CA -0.752 61.296 62.300 -0.421 0.000 0.872 81 V CB 1.897 33.264 31.823 -0.760 0.000 0.998 81 V HN 1.293 nan 8.190 nan 0.000 0.423 82 G N 2.770 111.412 108.800 -0.264 0.000 2.329 82 G HA2 0.499 4.458 3.960 -0.002 0.000 0.309 82 G HA3 0.499 4.458 3.960 -0.002 0.000 0.309 82 G C 0.292 175.076 174.900 -0.193 0.000 1.110 82 G CA -0.153 44.782 45.100 -0.276 0.000 0.923 82 G HN 0.496 nan 8.290 nan 0.000 0.430 83 V N 3.136 122.939 119.914 -0.186 0.000 2.599 83 V HA 0.217 4.336 4.120 -0.002 0.000 0.237 83 V C 2.575 178.681 176.094 0.019 0.000 1.081 83 V CA 1.966 64.253 62.300 -0.021 0.000 1.107 83 V CB -0.765 31.144 31.823 0.143 0.000 0.808 83 V HN 1.036 nan 8.190 nan 0.000 0.486 84 K N -0.189 120.232 120.400 0.035 0.000 2.927 84 K HA -0.331 3.988 4.320 -0.002 0.000 0.265 84 K C 0.306 176.969 176.600 0.105 0.000 1.037 84 K CA 2.016 58.353 56.287 0.084 0.000 0.783 84 K CB -3.038 nan 32.500 nan 0.000 1.211 84 K HN 1.141 nan 8.250 nan 0.000 0.470 85 D N -1.858 118.612 120.400 0.117 0.000 2.950 85 D HA 0.453 5.092 4.640 -0.002 0.000 0.265 85 D C 0.257 176.602 176.300 0.073 0.000 1.405 85 D CA 1.386 55.437 54.000 0.085 0.000 0.998 85 D CB -1.413 nan 40.800 nan 0.000 1.154 85 D HN 2.241 nan 8.370 nan 0.000 0.586 86 Y N -0.347 119.991 120.300 0.065 0.000 2.389 86 Y HA 0.632 5.181 4.550 -0.002 0.000 0.333 86 Y C 0.818 176.749 175.900 0.052 0.000 1.168 86 Y CA -0.295 57.838 58.100 0.055 0.000 1.383 86 Y CB 1.025 nan 38.460 nan 0.000 1.146 86 Y HN 1.504 nan 8.280 nan 0.000 0.503 87 G N -0.540 108.285 108.800 0.041 0.000 2.601 87 G HA2 0.483 4.442 3.960 -0.002 0.000 0.080 87 G HA3 0.483 4.442 3.960 -0.002 0.000 0.080 87 G C 0.614 175.531 174.900 0.029 0.000 1.046 87 G CA 0.603 45.725 45.100 0.037 0.000 1.143 87 G HN 1.536 nan 8.290 nan 0.000 0.507 88 E N -0.611 119.605 120.200 0.027 0.000 2.516 88 E HA 0.587 4.936 4.350 -0.002 0.000 0.199 88 E C 1.963 178.574 176.600 0.019 0.000 1.069 88 E CA 1.738 58.150 56.400 0.021 0.000 0.876 88 E CB -1.172 nan 29.700 nan 0.000 0.843 88 E HN 2.547 nan 8.360 nan 0.000 0.530 89 L N -2.487 118.751 121.223 0.024 0.000 3.512 89 L HA 0.218 4.557 4.340 -0.002 0.000 0.446 89 L C 0.568 177.449 176.870 0.018 0.000 1.290 89 L CA 1.631 56.486 54.840 0.025 0.000 0.871 89 L CB -2.995 nan 42.059 nan 0.000 1.767 89 L HN 1.351 nan 8.230 nan 0.000 0.855 90 E N 1.013 121.220 120.200 0.013 0.000 2.415 90 E HA 0.468 4.817 4.350 -0.002 0.000 0.263 90 E C 1.339 177.937 176.600 -0.003 0.000 0.995 90 E CA 0.237 56.636 56.400 -0.001 0.000 0.915 90 E CB 0.042 29.733 29.700 -0.015 0.000 0.951 90 E HN 2.011 nan 8.360 nan 0.000 0.449 91 N N -0.051 118.646 118.700 -0.005 0.000 2.900 91 N HA -0.271 4.468 4.740 -0.002 0.000 0.240 91 N C 1.521 177.046 175.510 0.024 0.000 0.953 91 N CA 1.883 54.931 53.050 -0.003 0.000 0.950 91 N CB -1.966 36.505 38.487 -0.025 0.000 1.102 91 N HN 0.965 nan 8.380 nan 0.000 0.593 92 K N 0.511 120.926 120.400 0.025 0.000 2.063 92 K HA 0.210 4.529 4.320 -0.002 0.000 0.208 92 K C 2.397 179.000 176.600 0.005 0.000 1.048 92 K CA 2.153 58.460 56.287 0.033 0.000 0.928 92 K CB -0.998 31.518 32.500 0.027 0.000 0.713 92 K HN 0.519 nan 8.250 nan 0.000 0.442 93 A N 0.377 123.190 122.820 -0.011 0.000 1.940 93 A HA 0.017 4.336 4.320 -0.002 0.000 0.219 93 A C 2.389 179.932 177.584 -0.068 0.000 1.176 93 A CA 1.729 53.743 52.037 -0.037 0.000 0.631 93 A CB -0.368 18.614 19.000 -0.030 0.000 0.814 93 A HN 0.434 nan 8.150 nan 0.000 0.446 94 L N -0.149 121.045 121.223 -0.048 0.000 2.027 94 L HA 0.004 4.343 4.340 -0.002 0.000 0.206 94 L C 2.574 179.419 176.870 -0.042 0.000 1.074 94 L CA 2.091 56.892 54.840 -0.064 0.000 0.745 94 L CB -1.324 40.703 42.059 -0.053 0.000 0.898 94 L HN 0.345 nan 8.230 nan 0.000 0.433 95 G N -1.206 107.602 108.800 0.012 0.000 2.440 95 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 95 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 95 G C 1.295 176.115 174.900 -0.133 0.000 1.154 95 G CA 0.897 45.964 45.100 -0.055 0.000 0.767 95 G HN 0.374 nan 8.290 nan 0.000 0.552 96 D N -0.134 120.209 120.400 -0.096 0.000 2.144 96 D HA -0.076 4.563 4.640 -0.002 0.000 0.199 96 D C 2.370 178.562 176.300 -0.180 0.000 0.984 96 D CA 0.527 54.461 54.000 -0.110 0.000 0.834 96 D CB -0.240 40.514 40.800 -0.077 0.000 0.955 96 D HN 0.313 nan 8.370 nan 0.000 0.465 97 R N -0.446 119.885 120.500 -0.282 0.000 2.105 97 R HA -0.158 4.181 4.340 -0.002 0.000 0.239 97 R C 0.941 176.846 176.300 -0.658 0.000 1.135 97 R CA 1.131 56.936 56.100 -0.491 0.000 0.967 97 R CB -0.066 29.843 30.300 -0.652 0.000 0.861 97 R HN 0.243 nan 8.270 nan 0.000 0.442 98 Y N -0.261 119.853 120.300 -0.310 0.000 2.555 98 Y HA 0.154 4.703 4.550 -0.002 0.000 0.259 98 Y C 0.259 176.048 175.900 -0.185 0.000 1.179 98 Y CA -0.279 57.582 58.100 -0.398 0.000 1.230 98 Y CB 0.829 38.630 38.460 -1.098 0.000 1.146 98 Y HN -0.261 nan 8.280 nan 0.000 0.526 99 K N -0.099 120.260 120.400 -0.068 0.000 3.148 99 K HA -0.102 4.217 4.320 -0.002 0.000 0.267 99 K C -0.206 176.386 176.600 -0.012 0.000 0.996 99 K CA 0.643 56.917 56.287 -0.020 0.000 0.737 99 K CB -2.806 29.712 32.500 0.030 0.000 1.308 99 K HN 0.375 nan 8.250 nan 0.000 0.470 100 V N -2.690 117.185 119.914 -0.065 0.000 3.166 100 V HA 0.973 5.092 4.120 -0.002 0.000 0.317 100 V C -0.421 175.601 176.094 -0.119 0.000 1.136 100 V CA -0.686 61.581 62.300 -0.057 0.000 1.035 100 V CB 2.656 34.493 31.823 0.022 0.000 1.110 100 V HN 0.471 nan 8.190 nan 0.000 0.450 101 D N -1.582 118.595 120.400 -0.372 0.000 2.931 101 D HA 0.451 5.090 4.640 -0.002 0.000 0.215 101 D C 0.352 175.906 176.300 -1.244 0.000 1.297 101 D CA 0.125 53.815 54.000 -0.518 0.000 0.892 101 D CB 0.927 41.526 40.800 -0.337 0.000 1.642 101 D HN 0.712 nan 8.370 nan 0.000 0.560 102 D N 1.367 121.218 120.400 -0.914 0.000 2.276 102 D HA -0.319 4.320 4.640 -0.002 0.000 0.200 102 D C 1.472 177.447 176.300 -0.541 0.000 1.004 102 D CA 1.861 55.455 54.000 -0.678 0.000 0.898 102 D CB -0.418 nan 40.800 nan 0.000 0.906 102 D HN 0.365 nan 8.370 nan 0.000 0.457 103 K N -0.398 119.743 120.400 -0.431 0.000 2.288 103 K HA 0.077 4.396 4.320 -0.002 0.000 0.201 103 K C 0.488 176.971 176.600 -0.195 0.000 1.048 103 K CA 0.734 56.880 56.287 -0.236 0.000 0.956 103 K CB 0.490 32.895 32.500 -0.159 0.000 0.746 103 K HN 0.360 nan 8.250 nan 0.000 0.461 104 N N 0.172 118.720 118.700 -0.254 0.000 2.646 104 N HA 0.084 4.823 4.740 -0.002 0.000 0.296 104 N C -1.203 174.285 175.510 -0.037 0.000 1.886 104 N CA -0.240 52.739 53.050 -0.117 0.000 0.855 104 N CB 0.503 38.942 38.487 -0.081 0.000 1.336 104 N HN -0.077 nan 8.380 nan 0.000 0.496 105 F N 2.543 122.482 119.950 -0.018 0.000 2.459 105 F HA 0.300 4.826 4.527 -0.002 0.000 0.346 105 F C -1.082 174.693 175.800 -0.041 0.000 1.128 105 F CA -1.885 56.106 58.000 -0.016 0.000 1.268 105 F CB -0.115 38.876 39.000 -0.014 0.000 1.161 105 F HN 0.103 nan 8.300 nan 0.000 0.583 106 P HA 0.266 nan 4.420 nan 0.000 0.276 106 P C -1.398 175.994 177.300 0.154 0.000 1.244 106 P CA -0.460 62.729 63.100 0.148 0.000 0.801 106 P CB 1.287 32.975 31.700 -0.020 0.000 1.006 107 S N 0.082 115.930 115.700 0.246 0.000 2.502 107 S HA 0.523 4.992 4.470 -0.002 0.000 0.304 107 S C -0.071 174.642 174.600 0.189 0.000 1.097 107 S CA -0.598 57.697 58.200 0.159 0.000 1.045 107 S CB 1.029 64.391 63.200 0.271 0.000 1.019 107 S HN 0.294 nan 8.310 nan 0.000 0.481 108 I N 3.211 123.732 120.570 -0.082 0.000 2.433 108 I HA 0.605 4.774 4.170 -0.002 0.000 0.292 108 I C -1.082 174.980 176.117 -0.092 0.000 1.001 108 I CA -0.757 60.549 61.300 0.010 0.000 1.119 108 I CB 0.546 38.468 38.000 -0.129 0.000 1.289 108 I HN 0.693 nan 8.210 nan 0.000 0.438 109 F N 4.581 124.680 119.950 0.248 0.000 2.532 109 F HA 0.724 5.250 4.527 -0.002 0.000 0.321 109 F C -0.169 175.764 175.800 0.223 0.000 1.089 109 F CA -0.765 57.329 58.000 0.156 0.000 0.926 109 F CB 1.900 40.850 39.000 -0.084 0.000 1.168 109 F HN 0.356 nan 8.300 nan 0.000 0.459 110 L N 3.400 124.768 121.223 0.241 0.000 2.322 110 L HA 0.656 4.995 4.340 -0.002 0.000 0.281 110 L C -1.611 175.219 176.870 -0.067 0.000 1.014 110 L CA -0.226 54.672 54.840 0.097 0.000 0.815 110 L CB 0.721 42.615 42.059 -0.275 0.000 1.247 110 L HN 0.443 nan 8.230 nan 0.000 0.421 111 F N 3.225 123.338 119.950 0.272 0.000 2.522 111 F HA 0.486 5.012 4.527 -0.002 0.000 0.324 111 F C 0.364 176.291 175.800 0.211 0.000 1.077 111 F CA -0.703 57.453 58.000 0.260 0.000 0.944 111 F CB 1.823 40.929 39.000 0.177 0.000 1.175 111 F HN 0.288 nan 8.300 nan 0.000 0.468 112 K N 1.667 122.273 120.400 0.343 0.000 3.147 112 K HA 0.411 4.730 4.320 -0.002 0.000 0.214 112 K C 0.519 177.122 176.600 0.004 0.000 1.221 112 K CA 0.085 56.456 56.287 0.141 0.000 1.117 112 K CB 0.704 33.316 32.500 0.186 0.000 1.278 112 K HN 0.999 nan 8.250 nan 0.000 0.479 113 G N 1.659 110.481 108.800 0.036 0.000 2.179 113 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.220 113 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.220 113 G C -0.224 174.690 174.900 0.023 0.000 0.990 113 G CA 0.108 45.181 45.100 -0.044 0.000 0.646 113 G HN 0.596 nan 8.290 nan 0.000 0.517 114 N N -1.919 116.846 118.700 0.109 0.000 3.039 114 N HA 0.722 5.460 4.740 -0.002 0.000 0.257 114 N C 0.486 176.127 175.510 0.219 0.000 1.497 114 N CA 0.074 53.186 53.050 0.104 0.000 0.861 114 N CB 0.729 39.280 38.487 0.107 0.000 1.479 114 N HN 0.764 nan 8.380 nan 0.000 0.547 115 A N -1.255 121.685 122.820 0.199 0.000 2.345 115 A HA 0.217 4.536 4.320 -0.002 0.000 0.225 115 A C 0.272 178.281 177.584 0.707 0.000 1.243 115 A CA 0.211 52.433 52.037 0.309 0.000 0.875 115 A CB -0.426 18.710 19.000 0.227 0.000 0.929 115 A HN 0.638 nan 8.150 nan 0.000 0.502 116 D N -0.109 120.628 120.400 0.562 0.000 2.525 116 D HA 0.170 4.809 4.640 -0.002 0.000 0.248 116 D C 0.894 177.487 176.300 0.489 0.000 1.000 116 D CA 1.107 55.408 54.000 0.501 0.000 0.923 116 D CB 0.075 41.037 40.800 0.270 0.000 1.101 116 D HN 0.487 nan 8.370 nan 0.000 0.493 117 E N 1.064 121.504 120.200 0.400 0.000 2.052 117 E HA 0.442 4.791 4.350 -0.002 0.000 0.283 117 E C -0.685 176.095 176.600 0.300 0.000 1.071 117 E CA -0.550 55.991 56.400 0.236 0.000 0.851 117 E CB -0.536 29.262 29.700 0.163 0.000 1.066 117 E HN 0.366 nan 8.360 nan 0.000 0.396 118 Y N -1.256 119.102 120.300 0.097 0.000 2.655 118 Y HA 0.759 5.308 4.550 -0.002 0.000 0.336 118 Y C -0.769 175.114 175.900 -0.028 0.000 1.154 118 Y CA -1.649 56.383 58.100 -0.113 0.000 1.055 118 Y CB 1.099 39.210 38.460 -0.582 0.000 1.295 118 Y HN 0.517 nan 8.280 nan 0.000 0.465 119 V N 1.894 121.883 119.914 0.124 0.000 2.656 119 V HA 0.507 4.626 4.120 -0.002 0.000 0.307 119 V C -1.305 174.947 176.094 0.263 0.000 1.051 119 V CA -0.482 61.899 62.300 0.136 0.000 0.893 119 V CB 1.814 33.675 31.823 0.063 0.000 0.999 119 V HN 1.023 nan 8.190 nan 0.000 0.426 120 Q N 4.028 123.896 119.800 0.114 0.000 2.245 120 Q HA 0.535 4.874 4.340 -0.002 0.000 0.256 120 Q C -0.955 174.920 176.000 -0.208 0.000 0.942 120 Q CA -0.881 54.761 55.803 -0.268 0.000 0.896 120 Q CB 1.863 30.323 28.738 -0.464 0.000 1.272 120 Q HN 0.862 nan 8.270 nan 0.000 0.442 121 L N 5.963 126.858 121.223 -0.546 0.000 2.462 121 L HA 0.311 4.650 4.340 -0.002 0.000 0.272 121 L C -2.303 174.275 176.870 -0.488 0.000 1.166 121 L CA -0.995 53.337 54.840 -0.846 0.000 0.880 121 L CB 0.433 41.793 42.059 -1.165 0.000 1.142 121 L HN 0.575 nan 8.230 nan 0.000 0.473 122 P HA -0.008 nan 4.420 nan 0.000 0.262 122 P C 0.437 177.512 177.300 -0.377 0.000 1.182 122 P CA 0.295 63.187 63.100 -0.346 0.000 0.761 122 P CB 0.634 32.061 31.700 -0.456 0.000 0.795 123 S N 2.887 118.468 115.700 -0.199 0.000 2.500 123 S HA -0.200 4.269 4.470 -0.002 0.000 0.239 123 S C 1.517 176.057 174.600 -0.101 0.000 0.989 123 S CA 1.010 59.125 58.200 -0.141 0.000 0.951 123 S CB -1.008 62.147 63.200 -0.074 0.000 0.759 123 S HN 0.647 nan 8.310 nan 0.000 0.523 124 H N -0.087 118.934 119.070 -0.081 0.000 2.525 124 H HA 0.245 4.800 4.556 -0.002 0.000 0.275 124 H C 0.299 175.585 175.328 -0.070 0.000 0.984 124 H CA 0.268 56.278 56.048 -0.064 0.000 1.264 124 H CB -0.732 29.000 29.762 -0.051 0.000 1.432 124 H HN 0.281 nan 8.280 nan 0.000 0.549 125 V N 3.176 122.785 119.914 -0.507 0.000 2.485 125 V HA 0.092 4.211 4.120 -0.002 0.000 0.287 125 V C 0.599 176.586 176.094 -0.179 0.000 1.022 125 V CA 0.831 62.936 62.300 -0.324 0.000 1.067 125 V CB -0.105 31.464 31.823 -0.422 0.000 0.967 125 V HN 0.612 nan 8.190 nan 0.000 0.479 126 D N 3.133 123.476 120.400 -0.095 0.000 2.455 126 D HA 0.492 5.131 4.640 -0.002 0.000 0.241 126 D C 0.301 176.545 176.300 -0.093 0.000 1.138 126 D CA 0.172 54.131 54.000 -0.068 0.000 0.877 126 D CB 1.132 41.913 40.800 -0.032 0.000 1.187 126 D HN 1.118 nan 8.370 nan 0.000 0.451 127 V N 1.972 121.839 119.914 -0.078 0.000 2.287 127 V HA 0.553 4.672 4.120 -0.002 0.000 0.246 127 V C 1.056 177.129 176.094 -0.035 0.000 1.165 127 V CA 0.619 62.875 62.300 -0.074 0.000 1.088 127 V CB -0.562 31.234 31.823 -0.044 0.000 1.242 127 V HN 0.890 nan 8.190 nan 0.000 0.497 128 T N 0.957 115.480 114.554 -0.051 0.000 2.926 128 T HA 0.564 4.913 4.350 -0.002 0.000 0.289 128 T C 1.067 175.746 174.700 -0.034 0.000 1.054 128 T CA -0.296 61.790 62.100 -0.022 0.000 1.015 128 T CB 1.694 70.552 68.868 -0.016 0.000 1.167 128 T HN 0.362 nan 8.240 nan 0.000 0.526 129 L N 0.855 122.079 121.223 0.003 0.000 2.013 129 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 129 L C 2.858 179.736 176.870 0.014 0.000 1.073 129 L CA 3.029 57.886 54.840 0.029 0.000 0.753 129 L CB -1.258 40.832 42.059 0.052 0.000 0.890 129 L HN 1.086 nan 8.230 nan 0.000 0.432 130 D N -0.852 119.551 120.400 0.006 0.000 2.144 130 D HA -0.250 4.389 4.640 -0.002 0.000 0.199 130 D C 1.724 178.019 176.300 -0.009 0.000 0.984 130 D CA 1.467 55.472 54.000 0.008 0.000 0.834 130 D CB -0.542 nan 40.800 nan 0.000 0.955 130 D HN 0.419 nan 8.370 nan 0.000 0.465 131 N N -0.247 118.429 118.700 -0.040 0.000 2.270 131 N HA -0.026 4.713 4.740 -0.002 0.000 0.181 131 N C 1.691 177.148 175.510 -0.088 0.000 1.016 131 N CA 0.377 53.391 53.050 -0.061 0.000 0.870 131 N CB -0.078 38.352 38.487 -0.094 0.000 0.979 131 N HN 0.247 nan 8.380 nan 0.000 0.431 132 L N 1.618 122.732 121.223 -0.183 0.000 2.093 132 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 132 L C 1.961 178.699 176.870 -0.220 0.000 1.085 132 L CA 1.450 56.058 54.840 -0.386 0.000 0.755 132 L CB -0.772 40.744 42.059 -0.905 0.000 0.904 132 L HN 0.111 nan 8.230 nan 0.000 0.435 133 K N -0.788 119.591 120.400 -0.036 0.000 2.097 133 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 133 K C 2.086 178.733 176.600 0.079 0.000 1.050 133 K CA 1.246 57.600 56.287 0.112 0.000 0.938 133 K CB -0.124 32.427 32.500 0.084 0.000 0.718 133 K HN 0.271 nan 8.250 nan 0.000 0.442 134 A N 1.405 124.263 122.820 0.063 0.000 1.873 134 A HA -0.181 4.138 4.320 -0.002 0.000 0.215 134 A C 1.957 179.611 177.584 0.118 0.000 1.186 134 A CA 1.072 53.157 52.037 0.079 0.000 0.616 134 A CB -0.717 18.320 19.000 0.061 0.000 0.823 134 A HN 0.296 nan 8.150 nan 0.000 0.442 135 F N 1.072 120.982 119.950 -0.067 0.000 2.063 135 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 135 F C 2.346 178.122 175.800 -0.039 0.000 1.109 135 F CA 1.964 59.921 58.000 -0.071 0.000 1.212 135 F CB -0.825 38.102 39.000 -0.121 0.000 0.973 135 F HN 0.043 nan 8.300 nan 0.000 0.480 136 V N 0.254 120.146 119.914 -0.036 0.000 2.255 136 V HA -0.337 3.782 4.120 -0.002 0.000 0.247 136 V C 2.635 178.660 176.094 -0.115 0.000 1.051 136 V CA 2.422 64.652 62.300 -0.117 0.000 1.018 136 V CB -1.255 30.602 31.823 0.058 0.000 0.641 136 V HN 0.586 nan 8.190 nan 0.000 0.445 137 S N 0.544 116.237 115.700 -0.013 0.000 2.453 137 S HA 0.006 4.475 4.470 -0.002 0.000 0.231 137 S C 1.996 176.584 174.600 -0.020 0.000 1.005 137 S CA 0.999 59.209 58.200 0.016 0.000 0.949 137 S CB -0.315 62.963 63.200 0.131 0.000 0.774 137 S HN 0.554 nan 8.310 nan 0.000 0.510 138 A N 2.365 125.171 122.820 -0.022 0.000 2.015 138 A HA 0.053 4.372 4.320 -0.002 0.000 0.219 138 A C 1.971 179.513 177.584 -0.070 0.000 1.163 138 A CA 1.225 53.250 52.037 -0.021 0.000 0.646 138 A CB -0.341 nan 19.000 nan 0.000 0.806 138 A HN 0.604 nan 8.150 nan 0.000 0.448 139 N N -1.146 117.460 118.700 -0.157 0.000 2.159 139 N HA 0.059 4.798 4.740 -0.002 0.000 0.217 139 N C 0.055 175.441 175.510 -0.207 0.000 1.223 139 N CA 0.986 53.924 53.050 -0.188 0.000 0.896 139 N CB 1.071 39.355 38.487 -0.339 0.000 1.064 139 N HN 0.628 nan 8.380 nan 0.000 0.518 140 T N -2.451 111.942 114.554 -0.268 0.000 2.812 140 T HA 0.417 4.766 4.350 -0.002 0.000 0.294 140 T C -2.626 171.904 174.700 -0.282 0.000 1.159 140 T CA -1.199 60.635 62.100 -0.444 0.000 1.008 140 T CB 2.568 70.843 68.868 -0.988 0.000 1.289 140 T HN -0.277 nan 8.240 nan 0.000 0.514 141 P HA 0.308 nan 4.420 nan 0.000 0.253 141 P C 0.079 177.335 177.300 -0.074 0.000 1.260 141 P CA -0.199 62.845 63.100 -0.094 0.000 0.800 141 P CB 0.021 31.718 31.700 -0.005 0.000 1.162 142 L N -0.019 121.106 121.223 -0.163 0.000 2.418 142 L HA 0.303 4.642 4.340 -0.002 0.000 0.265 142 L C -0.041 176.872 176.870 0.072 0.000 1.143 142 L CA -0.757 54.050 54.840 -0.056 0.000 0.809 142 L CB 0.319 42.298 42.059 -0.133 0.000 1.124 142 L HN -0.052 nan 8.230 nan 0.000 0.456 143 Y N 2.194 122.464 120.300 -0.050 0.000 2.373 143 Y HA 0.458 5.006 4.550 -0.002 0.000 0.336 143 Y C -0.586 175.305 175.900 -0.016 0.000 0.979 143 Y CA -0.906 57.178 58.100 -0.027 0.000 1.080 143 Y CB 1.569 40.019 38.460 -0.015 0.000 1.190 143 Y HN 0.219 nan 8.280 nan 0.000 0.446 144 I N 5.672 125.949 120.570 -0.488 0.000 2.307 144 I HA 0.578 4.747 4.170 -0.002 0.000 0.289 144 I C 0.931 176.553 176.117 -0.824 0.000 1.021 144 I CA -0.598 60.436 61.300 -0.445 0.000 1.224 144 I CB 0.370 38.247 38.000 -0.204 0.000 1.376 144 I HN 0.959 nan 8.210 nan 0.000 0.470 145 G N 4.561 112.946 108.800 -0.691 0.000 2.621 145 G HA2 0.397 4.356 3.960 -0.002 0.000 0.271 145 G HA3 0.397 4.356 3.960 -0.002 0.000 0.271 145 G C 0.177 174.933 174.900 -0.240 0.000 1.236 145 G CA -0.621 44.142 45.100 -0.563 0.000 0.958 145 G HN 0.683 nan 8.290 nan 0.000 0.512 146 R N -0.522 119.931 120.500 -0.078 0.000 2.582 146 R HA 0.120 4.459 4.340 -0.002 0.000 0.271 146 R C -0.449 175.843 176.300 -0.013 0.000 1.078 146 R CA -0.516 55.572 56.100 -0.019 0.000 1.127 146 R CB 0.678 31.002 30.300 0.041 0.000 1.038 146 R HN 0.542 nan 8.270 nan 0.000 0.500 147 D N 0.165 120.558 120.400 -0.011 0.000 2.455 147 D HA 0.108 4.747 4.640 -0.002 0.000 0.241 147 D C 1.071 177.376 176.300 0.008 0.000 1.138 147 D CA 1.850 55.844 54.000 -0.010 0.000 0.877 147 D CB 0.785 41.580 40.800 -0.008 0.000 1.187 147 D HN 0.656 nan 8.370 nan 0.000 0.451 148 G N 2.260 111.066 108.800 0.011 0.000 2.279 148 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.223 148 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.223 148 G C 0.605 175.557 174.900 0.086 0.000 1.015 148 G CA 0.141 45.257 45.100 0.028 0.000 0.621 148 G HN 0.708 nan 8.290 nan 0.000 0.506 149 C N 1.143 120.501 119.300 0.096 0.000 2.534 149 C HA 0.701 5.160 4.460 -0.002 0.000 0.385 149 C C 0.759 175.827 174.990 0.131 0.000 1.264 149 C CA -0.059 59.083 59.018 0.206 0.000 2.342 149 C CB 0.194 28.035 27.740 0.168 0.000 2.564 149 C HN 0.397 nan 8.230 nan 0.000 0.603 150 I N 2.852 123.486 120.570 0.106 0.000 2.411 150 I HA 0.303 4.472 4.170 -0.002 0.000 0.284 150 I C 1.105 177.204 176.117 -0.030 0.000 1.012 150 I CA -0.222 60.997 61.300 -0.135 0.000 1.119 150 I CB 1.294 38.942 38.000 -0.587 0.000 1.261 150 I HN 0.901 nan 8.210 nan 0.000 0.448 151 K N 4.282 124.700 120.400 0.031 0.000 2.103 151 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 151 K C 1.554 178.205 176.600 0.085 0.000 1.048 151 K CA 1.831 58.168 56.287 0.084 0.000 0.930 151 K CB -0.487 32.065 32.500 0.086 0.000 0.716 151 K HN 0.675 nan 8.250 nan 0.000 0.444 152 E N -0.681 119.576 120.200 0.095 0.000 2.204 152 E HA 0.039 4.388 4.350 -0.002 0.000 0.194 152 E C 1.711 178.411 176.600 0.167 0.000 0.989 152 E CA 0.955 57.428 56.400 0.122 0.000 0.824 152 E CB -0.234 29.551 29.700 0.141 0.000 0.756 152 E HN 0.612 nan 8.360 nan 0.000 0.477 153 F N 0.760 120.582 119.950 -0.214 0.000 2.187 153 F HA -0.001 4.525 4.527 -0.002 0.000 0.295 153 F C 1.846 177.538 175.800 -0.180 0.000 1.091 153 F CA 0.731 58.544 58.000 -0.311 0.000 1.308 153 F CB -0.612 37.891 39.000 -0.828 0.000 1.030 153 F HN -0.005 nan 8.300 nan 0.000 0.487 154 N N 0.371 119.135 118.700 0.107 0.000 2.223 154 N HA -0.146 4.593 4.740 -0.002 0.000 0.185 154 N C 1.625 177.162 175.510 0.044 0.000 1.016 154 N CA 1.010 54.122 53.050 0.104 0.000 0.863 154 N CB -0.376 38.195 38.487 0.140 0.000 0.983 154 N HN 0.365 nan 8.380 nan 0.000 0.429 155 E N -0.346 119.877 120.200 0.039 0.000 2.204 155 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 155 E C 1.287 177.889 176.600 0.003 0.000 0.990 155 E CA 0.988 57.400 56.400 0.018 0.000 0.821 155 E CB 0.216 29.928 29.700 0.019 0.000 0.750 155 E HN 0.353 nan 8.360 nan 0.000 0.477 156 V N -2.461 117.446 119.914 -0.011 0.000 3.528 156 V HA 0.201 4.320 4.120 -0.002 0.000 0.294 156 V C 1.160 177.263 176.094 0.016 0.000 1.404 156 V CA 0.089 62.381 62.300 -0.012 0.000 1.065 156 V CB 0.040 31.835 31.823 -0.046 0.000 0.904 156 V HN 0.098 nan 8.190 nan 0.000 0.435 157 L N 0.682 121.907 121.223 0.003 0.000 2.667 157 L HA 0.436 4.775 4.340 -0.002 0.000 0.232 157 L C 1.488 178.380 176.870 0.037 0.000 1.138 157 L CA 0.333 55.178 54.840 0.010 0.000 0.921 157 L CB -0.282 41.680 42.059 -0.161 0.000 1.180 157 L HN 0.401 nan 8.230 nan 0.000 0.487 158 K N 0.396 120.820 120.400 0.039 0.000 2.412 158 K HA 0.063 4.382 4.320 -0.002 0.000 0.281 158 K C 0.899 177.556 176.600 0.095 0.000 1.027 158 K CA 0.391 56.706 56.287 0.047 0.000 0.989 158 K CB -0.033 32.484 32.500 0.028 0.000 0.935 158 K HN 0.329 nan 8.250 nan 0.000 0.475 159 N N -0.012 118.759 118.700 0.118 0.000 2.753 159 N HA -0.274 4.465 4.740 -0.002 0.000 0.251 159 N C 0.533 176.158 175.510 0.192 0.000 1.097 159 N CA 1.567 54.698 53.050 0.135 0.000 0.786 159 N CB -2.219 36.313 38.487 0.076 0.000 1.137 159 N HN 0.901 nan 8.380 nan 0.000 0.566 160 Y N 0.032 120.409 120.300 0.128 0.000 2.181 160 Y HA -0.232 4.316 4.550 -0.002 0.000 0.284 160 Y C 2.088 178.123 175.900 0.224 0.000 1.179 160 Y CA 2.701 60.912 58.100 0.186 0.000 1.179 160 Y CB -0.610 38.018 38.460 0.281 0.000 0.973 160 Y HN 0.322 nan 8.280 nan 0.000 0.519 161 A N -0.166 122.870 122.820 0.361 0.000 2.066 161 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 161 A C 1.850 179.481 177.584 0.078 0.000 1.157 161 A CA 1.532 53.738 52.037 0.282 0.000 0.670 161 A CB -0.442 18.861 19.000 0.506 0.000 0.804 161 A HN 0.581 nan 8.150 nan 0.000 0.453 162 N N -0.432 118.293 118.700 0.041 0.000 2.392 162 N HA 0.033 4.772 4.740 -0.002 0.000 0.177 162 N C 0.841 176.333 175.510 -0.030 0.000 1.066 162 N CA 0.819 53.865 53.050 -0.007 0.000 0.895 162 N CB -0.118 38.365 38.487 -0.008 0.000 0.988 162 N HN 0.542 nan 8.380 nan 0.000 0.457 163 I N -0.472 120.062 120.570 -0.060 0.000 3.004 163 I HA 0.396 4.565 4.170 -0.002 0.000 0.287 163 I C -2.316 173.758 176.117 -0.071 0.000 1.144 163 I CA -2.206 59.055 61.300 -0.064 0.000 1.353 163 I CB -0.459 37.504 38.000 -0.062 0.000 1.417 163 I HN -0.130 nan 8.210 nan 0.000 0.602 164 P HA 0.224 nan 4.420 nan 0.000 0.272 164 P C 0.094 177.391 177.300 -0.005 0.000 1.223 164 P CA 0.035 63.125 63.100 -0.016 0.000 0.784 164 P CB 0.392 32.088 31.700 -0.007 0.000 0.923 165 D N 1.390 121.820 120.400 0.049 0.000 2.149 165 D HA -0.200 4.439 4.640 -0.002 0.000 0.194 165 D C 1.819 178.160 176.300 0.068 0.000 1.001 165 D CA 2.038 56.140 54.000 0.170 0.000 0.849 165 D CB -0.594 40.345 40.800 0.232 0.000 0.939 165 D HN 0.368 nan 8.370 nan 0.000 0.449 166 A N 0.568 123.405 122.820 0.028 0.000 1.968 166 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 166 A C 2.022 179.590 177.584 -0.027 0.000 1.169 166 A CA 0.998 53.033 52.037 -0.003 0.000 0.638 166 A CB -0.307 18.695 19.000 0.003 0.000 0.812 166 A HN 0.187 nan 8.150 nan 0.000 0.446 167 E N -0.234 119.951 120.200 -0.024 0.000 2.150 167 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 167 E C 2.192 178.775 176.600 -0.029 0.000 0.985 167 E CA 1.151 57.537 56.400 -0.023 0.000 0.814 167 E CB -0.157 29.531 29.700 -0.020 0.000 0.752 167 E HN 0.711 nan 8.360 nan 0.000 0.466 168 Q N 0.503 120.253 119.800 -0.083 0.000 2.046 168 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 168 Q C 2.397 178.368 176.000 -0.047 0.000 0.975 168 Q CA 0.968 56.717 55.803 -0.090 0.000 0.836 168 Q CB -0.091 28.515 28.738 -0.220 0.000 0.896 168 Q HN 0.310 nan 8.270 nan 0.000 0.428 169 L N 0.399 121.497 121.223 -0.208 0.000 2.079 169 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 169 L C 2.587 179.409 176.870 -0.080 0.000 1.081 169 L CA 1.189 55.904 54.840 -0.208 0.000 0.752 169 L CB -0.311 41.618 42.059 -0.217 0.000 0.896 169 L HN 0.023 nan 8.230 nan 0.000 0.433 170 K N -0.153 120.220 120.400 -0.046 0.000 2.148 170 K HA -0.052 4.267 4.320 -0.002 0.000 0.204 170 K C 1.929 178.520 176.600 -0.015 0.000 1.050 170 K CA 0.836 57.107 56.287 -0.026 0.000 0.942 170 K CB -0.472 32.017 32.500 -0.018 0.000 0.724 170 K HN 0.313 nan 8.250 nan 0.000 0.446 171 L N -0.110 121.128 121.223 0.024 0.000 2.056 171 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 171 L C 2.290 179.157 176.870 -0.004 0.000 1.078 171 L CA 1.238 56.097 54.840 0.033 0.000 0.749 171 L CB -0.425 41.731 42.059 0.161 0.000 0.901 171 L HN 0.196 nan 8.230 nan 0.000 0.433 172 I N 0.356 120.945 120.570 0.032 0.000 2.151 172 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 172 I C 3.111 179.202 176.117 -0.043 0.000 1.080 172 I CA 1.904 63.198 61.300 -0.010 0.000 1.339 172 I CB -0.738 37.257 38.000 -0.008 0.000 1.039 172 I HN 0.367 nan 8.210 nan 0.000 0.409 173 E N 1.434 121.609 120.200 -0.042 0.000 2.077 173 E HA -0.313 4.036 4.350 -0.002 0.000 0.193 173 E C 2.165 178.730 176.600 -0.058 0.000 0.989 173 E CA 1.808 58.182 56.400 -0.042 0.000 0.800 173 E CB -0.678 29.001 29.700 -0.035 0.000 0.746 173 E HN 0.612 nan 8.360 nan 0.000 0.452 174 K N -0.241 120.114 120.400 -0.075 0.000 2.057 174 K HA -0.012 4.307 4.320 -0.002 0.000 0.206 174 K C 2.279 178.778 176.600 -0.169 0.000 1.050 174 K CA 1.348 57.574 56.287 -0.103 0.000 0.935 174 K CB -0.227 32.212 32.500 -0.102 0.000 0.715 174 K HN 0.388 nan 8.250 nan 0.000 0.439 175 L N 0.769 121.845 121.223 -0.246 0.000 2.240 175 L HA -0.086 4.253 4.340 -0.002 0.000 0.211 175 L C 2.828 179.587 176.870 -0.186 0.000 1.106 175 L CA 0.957 55.530 54.840 -0.445 0.000 0.793 175 L CB -0.391 41.267 42.059 -0.668 0.000 0.927 175 L HN 0.460 nan 8.230 nan 0.000 0.446 176 Q N 0.499 120.247 119.800 -0.086 0.000 2.084 176 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 176 Q C 2.286 178.284 176.000 -0.005 0.000 0.978 176 Q CA 1.802 57.597 55.803 -0.013 0.000 0.844 176 Q CB -0.005 28.726 28.738 -0.011 0.000 0.898 176 Q HN 0.471 nan 8.270 nan 0.000 0.426 177 A N 1.193 123.996 122.820 -0.029 0.000 1.908 177 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 177 A C 1.974 179.557 177.584 -0.001 0.000 1.181 177 A CA 1.761 53.788 52.037 -0.017 0.000 0.627 177 A CB -0.422 18.561 19.000 -0.028 0.000 0.818 177 A HN 0.365 nan 8.150 nan 0.000 0.445 178 K N -0.729 119.660 120.400 -0.017 0.000 2.057 178 K HA -0.210 4.109 4.320 -0.002 0.000 0.207 178 K C 2.399 179.079 176.600 0.135 0.000 1.049 178 K CA 1.528 57.841 56.287 0.044 0.000 0.931 178 K CB -0.185 32.329 32.500 0.023 0.000 0.714 178 K HN 0.724 nan 8.250 nan 0.000 0.440 179 Q N 1.182 121.088 119.800 0.176 0.000 2.084 179 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 179 Q C 2.215 178.267 176.000 0.086 0.000 0.978 179 Q CA 2.156 58.075 55.803 0.194 0.000 0.844 179 Q CB -0.042 28.810 28.738 0.190 0.000 0.898 179 Q HN 0.393 nan 8.270 nan 0.000 0.426 180 E N 0.548 120.783 120.200 0.058 0.000 2.204 180 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 180 E C 1.685 178.301 176.600 0.026 0.000 0.990 180 E CA 1.390 57.809 56.400 0.032 0.000 0.821 180 E CB -0.417 29.295 29.700 0.021 0.000 0.750 180 E HN 0.433 nan 8.360 nan 0.000 0.477 181 Q N -0.894 118.925 119.800 0.033 0.000 2.392 181 Q HA 0.274 4.613 4.340 -0.002 0.000 0.203 181 Q C 0.605 176.620 176.000 0.025 0.000 0.917 181 Q CA -0.083 55.734 55.803 0.025 0.000 0.939 181 Q CB 0.049 28.801 28.738 0.023 0.000 1.063 181 Q HN 0.524 nan 8.270 nan 0.000 0.516 182 L N 1.550 122.792 121.223 0.032 0.000 2.490 182 L HA -0.006 4.333 4.340 -0.002 0.000 0.274 182 L C 1.501 178.371 176.870 0.001 0.000 1.201 182 L CA 0.531 55.380 54.840 0.014 0.000 0.869 182 L CB 0.470 42.527 42.059 -0.003 0.000 1.123 182 L HN 0.123 nan 8.230 nan 0.000 0.484 183 T N -3.209 111.342 114.554 -0.005 0.000 2.990 183 T HA 0.042 4.391 4.350 -0.002 0.000 0.250 183 T C 0.298 174.990 174.700 -0.014 0.000 1.041 183 T CA -0.357 61.739 62.100 -0.007 0.000 1.010 183 T CB 0.001 68.867 68.868 -0.004 0.000 1.003 183 T HN 0.530 nan 8.240 nan 0.000 0.499 184 D N 2.474 122.861 120.400 -0.021 0.000 2.295 184 D HA 0.326 4.965 4.640 -0.002 0.000 0.248 184 D C -1.747 174.535 176.300 -0.030 0.000 1.154 184 D CA -2.356 51.628 54.000 -0.026 0.000 0.857 184 D CB 1.823 42.605 40.800 -0.031 0.000 1.117 184 D HN -0.067 nan 8.370 nan 0.000 0.468 185 P HA -0.094 nan 4.420 nan 0.000 0.218 185 P C 1.092 178.374 177.300 -0.031 0.000 1.149 185 P CA 1.556 64.641 63.100 -0.025 0.000 0.817 185 P CB 0.150 31.838 31.700 -0.021 0.000 0.785 186 E N 0.313 120.492 120.200 -0.034 0.000 2.106 186 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 186 E C 1.971 178.541 176.600 -0.051 0.000 0.984 186 E CA 1.206 57.584 56.400 -0.036 0.000 0.806 186 E CB -1.500 28.179 29.700 -0.035 0.000 0.750 186 E HN 0.420 nan 8.360 nan 0.000 0.458 187 Q N -0.553 119.207 119.800 -0.067 0.000 2.123 187 Q HA -0.156 4.183 4.340 -0.002 0.000 0.199 187 Q C 2.559 178.488 176.000 -0.120 0.000 0.966 187 Q CA 1.386 57.120 55.803 -0.115 0.000 0.845 187 Q CB -0.077 28.581 28.738 -0.132 0.000 0.907 187 Q HN 0.666 nan 8.270 nan 0.000 0.439 188 Q N 0.070 119.826 119.800 -0.072 0.000 2.112 188 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 188 Q C 2.293 178.269 176.000 -0.040 0.000 0.987 188 Q CA 1.840 57.615 55.803 -0.047 0.000 0.858 188 Q CB -0.079 28.644 28.738 -0.026 0.000 0.905 188 Q HN 0.235 nan 8.270 nan 0.000 0.420 189 Q N -0.006 119.771 119.800 -0.038 0.000 2.083 189 Q HA -0.075 4.264 4.340 -0.002 0.000 0.198 189 Q C 1.863 177.845 176.000 -0.030 0.000 0.969 189 Q CA 1.194 56.980 55.803 -0.029 0.000 0.838 189 Q CB -0.378 28.345 28.738 -0.025 0.000 0.900 189 Q HN 0.537 nan 8.270 nan 0.000 0.436 190 N N 0.940 119.620 118.700 -0.032 0.000 2.166 190 N HA -0.059 4.680 4.740 -0.002 0.000 0.186 190 N C 1.749 177.301 175.510 0.071 0.000 1.019 190 N CA 1.473 54.526 53.050 0.005 0.000 0.856 190 N CB -0.639 37.857 38.487 0.015 0.000 0.993 190 N HN 0.452 nan 8.380 nan 0.000 0.426 191 A N 1.508 124.298 122.820 -0.049 0.000 1.978 191 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 191 A C 2.224 179.886 177.584 0.129 0.000 1.170 191 A CA 1.110 53.126 52.037 -0.035 0.000 0.636 191 A CB -0.387 18.533 19.000 -0.133 0.000 0.810 191 A HN 0.246 nan 8.150 nan 0.000 0.448 192 R N -0.657 119.866 120.500 0.038 0.000 2.096 192 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 192 R C 2.468 178.724 176.300 -0.074 0.000 1.127 192 R CA 1.191 57.292 56.100 0.002 0.000 0.968 192 R CB -0.428 29.855 30.300 -0.028 0.000 0.861 192 R HN 0.531 nan 8.270 nan 0.000 0.440 193 A N 0.304 123.040 122.820 -0.139 0.000 1.898 193 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 193 A C 1.819 179.092 177.584 -0.518 0.000 1.181 193 A CA 1.014 52.779 52.037 -0.453 0.000 0.620 193 A CB -0.672 18.062 19.000 -0.443 0.000 0.819 193 A HN 0.282 nan 8.150 nan 0.000 0.442 194 Y N -0.207 119.998 120.300 -0.158 0.000 2.128 194 Y HA -0.206 4.343 4.550 -0.001 0.000 0.284 194 Y C 2.361 178.268 175.900 0.012 0.000 1.154 194 Y CA 1.486 59.653 58.100 0.112 0.000 1.149 194 Y CB -0.152 38.541 38.460 0.387 0.000 0.976 194 Y HN 0.150 nan 8.280 nan 0.000 0.505 195 L N -0.460 120.871 121.223 0.180 0.000 2.093 195 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 195 L C 2.227 179.071 176.870 -0.044 0.000 1.085 195 L CA 1.654 56.538 54.840 0.073 0.000 0.755 195 L CB -1.153 40.953 42.059 0.078 0.000 0.904 195 L HN 0.347 nan 8.230 nan 0.000 0.435 196 I N -1.208 119.287 120.570 -0.126 0.000 2.163 196 I HA -0.380 3.789 4.170 -0.002 0.000 0.243 196 I C 2.521 178.547 176.117 -0.152 0.000 1.085 196 I CA 1.438 62.646 61.300 -0.154 0.000 1.347 196 I CB -0.418 37.457 38.000 -0.209 0.000 1.044 196 I HN 0.151 nan 8.210 nan 0.000 0.408 197 Y N 0.131 120.264 120.300 -0.278 0.000 2.224 197 Y HA -0.200 4.349 4.550 -0.001 0.000 0.289 197 Y C 2.539 178.049 175.900 -0.650 0.000 1.146 197 Y CA 0.992 58.764 58.100 -0.547 0.000 1.182 197 Y CB -1.062 36.938 38.460 -0.768 0.000 0.983 197 Y HN 0.173 nan 8.280 nan 0.000 0.524 198 M N -0.597 118.815 119.600 -0.314 0.000 2.132 198 M HA -0.197 4.282 4.480 -0.002 0.000 0.263 198 M C 2.254 178.588 176.300 0.056 0.000 1.065 198 M CA 1.638 56.816 55.300 -0.204 0.000 1.122 198 M CB -0.302 32.198 32.600 -0.167 0.000 1.365 198 M HN 0.080 nan 8.290 nan 0.000 0.411 199 R N -0.034 120.452 120.500 -0.023 0.000 2.092 199 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 199 R C 2.233 178.502 176.300 -0.051 0.000 1.119 199 R CA 0.853 56.965 56.100 0.019 0.000 0.970 199 R CB -0.214 30.075 30.300 -0.018 0.000 0.864 199 R HN 0.208 nan 8.270 nan 0.000 0.440 200 K N 0.846 121.070 120.400 -0.293 0.000 2.057 200 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 200 K C 2.067 178.440 176.600 -0.379 0.000 1.050 200 K CA 1.139 57.103 56.287 -0.538 0.000 0.935 200 K CB -0.242 31.361 32.500 -1.494 0.000 0.715 200 K HN 0.218 nan 8.250 nan 0.000 0.439 201 I N 0.165 120.571 120.570 -0.275 0.000 2.252 201 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 201 I C 2.505 178.699 176.117 0.129 0.000 1.102 201 I CA 1.236 62.560 61.300 0.041 0.000 1.385 201 I CB -0.330 37.817 38.000 0.246 0.000 1.064 201 I HN 0.213 nan 8.210 nan 0.000 0.414 202 H N 0.921 120.049 119.070 0.096 0.000 2.352 202 H HA -0.246 4.309 4.556 -0.001 0.000 0.299 202 H C 2.144 177.478 175.328 0.010 0.000 1.097 202 H CA 2.292 58.370 56.048 0.050 0.000 1.311 202 H CB 0.025 29.835 29.762 0.080 0.000 1.377 202 H HN 0.404 nan 8.280 nan 0.000 0.504 203 E N -0.161 119.993 120.200 -0.076 0.000 2.076 203 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 203 E C 1.912 178.447 176.600 -0.109 0.000 0.979 203 E CA 1.492 57.810 56.400 -0.137 0.000 0.807 203 E CB 0.144 29.815 29.700 -0.049 0.000 0.761 203 E HN 0.437 nan 8.360 nan 0.000 0.454 204 V N -2.894 116.989 119.914 -0.052 0.000 3.661 204 V HA 0.464 4.583 4.120 -0.002 0.000 0.271 204 V C 0.753 176.870 176.094 0.039 0.000 1.315 204 V CA 0.503 62.805 62.300 0.003 0.000 1.072 204 V CB 0.005 31.858 31.823 0.050 0.000 0.830 204 V HN 0.394 nan 8.190 nan 0.000 0.443 205 G N 0.026 108.858 108.800 0.053 0.000 2.685 205 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.387 205 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.387 205 G C -0.201 174.816 174.900 0.195 0.000 1.324 205 G CA 0.217 45.384 45.100 0.112 0.000 0.878 205 G HN 0.539 nan 8.290 nan 0.000 0.527 206 Y N 0.778 121.129 120.300 0.085 0.000 2.497 206 Y HA 0.026 4.575 4.550 -0.002 0.000 0.292 206 Y C 2.493 178.444 175.900 0.086 0.000 1.137 206 Y CA 2.172 60.333 58.100 0.102 0.000 1.285 206 Y CB 0.044 38.547 38.460 0.072 0.000 0.991 206 Y HN 0.502 nan 8.280 nan 0.000 0.556 207 D N -0.551 119.916 120.400 0.112 0.000 2.218 207 D HA -0.217 4.422 4.640 -0.002 0.000 0.204 207 D C 1.898 178.166 176.300 -0.052 0.000 0.976 207 D CA 0.921 54.934 54.000 0.021 0.000 0.853 207 D CB -0.608 40.223 40.800 0.050 0.000 0.939 207 D HN 0.423 nan 8.370 nan 0.000 0.481 208 F N 1.120 120.992 119.950 -0.129 0.000 2.154 208 F HA -0.216 4.311 4.527 -0.001 0.000 0.301 208 F C 1.936 177.578 175.800 -0.263 0.000 1.087 208 F CA 0.971 58.874 58.000 -0.162 0.000 1.274 208 F CB -0.054 38.870 39.000 -0.127 0.000 1.009 208 F HN -0.086 nan 8.300 nan 0.000 0.485 209 L N 0.814 121.760 121.223 -0.461 0.000 2.012 209 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 209 L C 2.861 179.434 176.870 -0.494 0.000 1.073 209 L CA 2.425 56.920 54.840 -0.575 0.000 0.748 209 L CB -2.111 39.498 42.059 -0.750 0.000 0.891 209 L HN 0.414 nan 8.230 nan 0.000 0.431 210 E N 0.050 120.024 120.200 -0.377 0.000 2.051 210 E HA -0.244 4.105 4.350 -0.002 0.000 0.192 210 E C 2.144 178.577 176.600 -0.279 0.000 0.991 210 E CA 1.797 58.045 56.400 -0.253 0.000 0.799 210 E CB -1.019 28.594 29.700 -0.146 0.000 0.748 210 E HN 0.625 nan 8.360 nan 0.000 0.449 211 E N 0.658 120.666 120.200 -0.319 0.000 2.033 211 E HA -0.281 4.068 4.350 -0.002 0.000 0.199 211 E C 2.000 178.350 176.600 -0.417 0.000 1.011 211 E CA 2.036 58.247 56.400 -0.315 0.000 0.815 211 E CB -0.740 28.783 29.700 -0.294 0.000 0.755 211 E HN 0.650 nan 8.360 nan 0.000 0.451 212 E N -0.125 119.626 120.200 -0.748 0.000 2.152 212 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 212 E C 2.300 178.659 176.600 -0.401 0.000 0.983 212 E CA 1.582 57.583 56.400 -0.666 0.000 0.818 212 E CB -0.423 28.595 29.700 -1.137 0.000 0.758 212 E HN 0.510 nan 8.360 nan 0.000 0.467 213 T N 0.650 114.978 114.554 -0.377 0.000 2.708 213 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 213 T C 1.609 176.213 174.700 -0.161 0.000 1.037 213 T CA 1.518 63.480 62.100 -0.231 0.000 1.146 213 T CB -0.143 68.606 68.868 -0.198 0.000 0.865 213 T HN 0.185 nan 8.240 nan 0.000 0.435 214 K N 0.627 120.929 120.400 -0.162 0.000 2.147 214 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 214 K C 2.539 179.083 176.600 -0.093 0.000 1.049 214 K CA 0.821 57.043 56.287 -0.109 0.000 0.936 214 K CB -0.107 32.333 32.500 -0.099 0.000 0.722 214 K HN 0.198 nan 8.250 nan 0.000 0.446 215 R N 1.189 121.620 120.500 -0.115 0.000 2.062 215 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 215 R C 2.258 178.524 176.300 -0.057 0.000 1.136 215 R CA 1.134 57.187 56.100 -0.079 0.000 0.948 215 R CB -0.193 30.056 30.300 -0.085 0.000 0.845 215 R HN 0.106 nan 8.270 nan 0.000 0.430 216 L N 0.643 121.825 121.223 -0.068 0.000 2.093 216 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 216 L C 2.400 179.250 176.870 -0.035 0.000 1.085 216 L CA 0.938 55.755 54.840 -0.038 0.000 0.755 216 L CB -0.267 41.767 42.059 -0.040 0.000 0.904 216 L HN 0.273 nan 8.230 nan 0.000 0.435 217 L N -0.517 120.677 121.223 -0.048 0.000 2.141 217 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 217 L C 2.800 179.654 176.870 -0.027 0.000 1.094 217 L CA 0.958 55.777 54.840 -0.035 0.000 0.763 217 L CB -0.471 41.563 42.059 -0.041 0.000 0.908 217 L HN 0.275 nan 8.230 nan 0.000 0.437 218 R N 0.798 121.279 120.500 -0.031 0.000 2.083 218 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 218 R C 2.270 178.560 176.300 -0.016 0.000 1.137 218 R CA 1.542 57.629 56.100 -0.023 0.000 0.951 218 R CB -0.253 30.032 30.300 -0.025 0.000 0.851 218 R HN 0.298 nan 8.270 nan 0.000 0.434 219 L N 0.518 121.733 121.223 -0.014 0.000 2.056 219 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 219 L C 2.725 179.591 176.870 -0.005 0.000 1.078 219 L CA 1.560 56.396 54.840 -0.007 0.000 0.749 219 L CB -0.400 41.657 42.059 -0.004 0.000 0.901 219 L HN 0.234 nan 8.230 nan 0.000 0.433 220 K N 0.361 120.757 120.400 -0.007 0.000 2.211 220 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 220 K C 1.868 178.465 176.600 -0.004 0.000 1.050 220 K CA 1.006 57.291 56.287 -0.004 0.000 0.945 220 K CB 0.020 32.517 32.500 -0.005 0.000 0.732 220 K HN 0.266 nan 8.250 nan 0.000 0.451 221 A N 0.594 123.409 122.820 -0.007 0.000 2.238 221 A HA 0.165 4.484 4.320 -0.002 0.000 0.208 221 A C 1.035 178.617 177.584 -0.004 0.000 1.177 221 A CA 0.518 52.551 52.037 -0.006 0.000 0.804 221 A CB -0.347 18.648 19.000 -0.009 0.000 0.823 221 A HN 0.399 nan 8.150 nan 0.000 0.482 222 G N -0.892 107.906 108.800 -0.003 0.000 2.588 222 G HA2 0.445 4.404 3.960 -0.002 0.000 0.278 222 G HA3 0.445 4.404 3.960 -0.002 0.000 0.278 222 G C 0.147 175.047 174.900 -0.000 0.000 1.307 222 G CA 0.063 45.161 45.100 -0.002 0.000 1.016 222 G HN 0.652 nan 8.290 nan 0.000 0.503 223 K N -0.444 119.957 120.400 0.001 0.000 2.292 223 K HA 0.570 4.889 4.320 -0.002 0.000 0.290 223 K C -0.037 176.565 176.600 0.002 0.000 1.083 223 K CA -0.130 56.158 56.287 0.002 0.000 0.918 223 K CB 0.261 32.763 32.500 0.002 0.000 1.089 223 K HN 1.587 nan 8.250 nan 0.000 0.473 224 V N -0.600 119.316 119.914 0.003 0.000 2.769 224 V HA 0.785 4.904 4.120 -0.002 0.000 0.312 224 V C 0.377 176.474 176.094 0.005 0.000 1.061 224 V CA -0.287 62.016 62.300 0.003 0.000 0.931 224 V CB 1.337 33.162 31.823 0.003 0.000 1.010 224 V HN 0.886 nan 8.190 nan 0.000 0.433 225 T N -0.785 113.772 114.554 0.005 0.000 2.813 225 T HA 0.274 4.623 4.350 -0.002 0.000 0.297 225 T C 0.880 175.584 174.700 0.006 0.000 1.036 225 T CA 0.437 62.540 62.100 0.006 0.000 1.044 225 T CB 0.890 69.762 68.868 0.005 0.000 0.993 225 T HN 0.859 nan 8.240 nan 0.000 0.535 226 E N 0.759 120.964 120.200 0.007 0.000 2.097 226 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 226 E C 2.374 178.978 176.600 0.006 0.000 1.000 226 E CA 1.401 57.806 56.400 0.008 0.000 0.804 226 E CB -0.413 29.293 29.700 0.010 0.000 0.740 226 E HN 0.832 nan 8.360 nan 0.000 0.454 227 A N 1.043 123.866 122.820 0.005 0.000 1.968 227 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 227 A C 2.006 179.592 177.584 0.004 0.000 1.169 227 A CA 1.539 53.578 52.037 0.004 0.000 0.638 227 A CB -0.186 18.816 19.000 0.003 0.000 0.812 227 A HN -0.001 nan 8.150 nan 0.000 0.446 228 K N 0.718 121.120 120.400 0.004 0.000 2.062 228 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 228 K C 1.951 178.554 176.600 0.005 0.000 1.051 228 K CA 1.880 58.170 56.287 0.004 0.000 0.941 228 K CB -0.352 32.151 32.500 0.004 0.000 0.719 228 K HN 0.392 nan 8.250 nan 0.000 0.440 229 K N 0.359 120.762 120.400 0.005 0.000 2.044 229 K HA -0.256 4.063 4.320 -0.002 0.000 0.210 229 K C 2.157 178.761 176.600 0.006 0.000 1.049 229 K CA 2.266 58.557 56.287 0.006 0.000 0.927 229 K CB -0.253 32.251 32.500 0.006 0.000 0.713 229 K HN 0.331 nan 8.250 nan 0.000 0.443 230 E N 1.348 121.551 120.200 0.006 0.000 2.110 230 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 230 E C 1.686 178.289 176.600 0.005 0.000 0.988 230 E CA 1.702 58.105 56.400 0.005 0.000 0.804 230 E CB -0.649 29.053 29.700 0.002 0.000 0.745 230 E HN 0.726 nan 8.360 nan 0.000 0.458 231 E N -0.269 119.933 120.200 0.005 0.000 2.072 231 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 231 E C 2.277 178.884 176.600 0.011 0.000 0.982 231 E CA 0.914 57.317 56.400 0.005 0.000 0.803 231 E CB -0.168 29.534 29.700 0.004 0.000 0.755 231 E HN 0.551 nan 8.360 nan 0.000 0.453 232 L N 0.751 121.982 121.223 0.012 0.000 2.056 232 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 232 L C 2.688 179.569 176.870 0.018 0.000 1.078 232 L CA 0.792 55.642 54.840 0.016 0.000 0.749 232 L CB -0.412 41.653 42.059 0.010 0.000 0.901 232 L HN 0.239 nan 8.230 nan 0.000 0.433 233 L N -0.537 120.694 121.223 0.014 0.000 2.042 233 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 233 L C 2.889 179.771 176.870 0.020 0.000 1.076 233 L CA 1.388 56.237 54.840 0.015 0.000 0.749 233 L CB -0.533 41.533 42.059 0.012 0.000 0.893 233 L HN 0.238 nan 8.230 nan 0.000 0.432 234 R N 0.147 120.657 120.500 0.017 0.000 2.091 234 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 234 R C 2.338 178.654 176.300 0.027 0.000 1.136 234 R CA 1.433 57.542 56.100 0.016 0.000 0.959 234 R CB -0.221 30.083 30.300 0.006 0.000 0.856 234 R HN 0.364 nan 8.270 nan 0.000 0.437 235 K N 0.498 120.924 120.400 0.043 0.000 2.057 235 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 235 K C 2.107 178.787 176.600 0.133 0.000 1.049 235 K CA 1.155 57.508 56.287 0.109 0.000 0.931 235 K CB -0.124 32.450 32.500 0.124 0.000 0.714 235 K HN 0.125 nan 8.250 nan 0.000 0.440 236 L N 1.145 122.406 121.223 0.064 0.000 2.093 236 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 236 L C 1.910 178.806 176.870 0.043 0.000 1.085 236 L CA 0.851 55.711 54.840 0.033 0.000 0.755 236 L CB -0.427 41.639 42.059 0.010 0.000 0.904 236 L HN 0.195 nan 8.230 nan 0.000 0.435 237 N N 0.317 119.043 118.700 0.043 0.000 2.166 237 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 237 N C 1.867 177.405 175.510 0.047 0.000 1.019 237 N CA 1.412 54.490 53.050 0.046 0.000 0.856 237 N CB -0.216 38.294 38.487 0.038 0.000 0.993 237 N HN 0.331 nan 8.380 nan 0.000 0.426 238 I N 0.226 120.810 120.570 0.024 0.000 2.252 238 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 238 I C 2.127 178.351 176.117 0.180 0.000 1.102 238 I CA 0.505 61.759 61.300 -0.076 0.000 1.385 238 I CB -0.156 37.680 38.000 -0.274 0.000 1.064 238 I HN 0.043 nan 8.210 nan 0.000 0.414 239 L N 1.130 122.498 121.223 0.241 0.000 2.131 239 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 239 L C 2.337 179.326 176.870 0.198 0.000 1.092 239 L CA 1.819 56.743 54.840 0.140 0.000 0.759 239 L CB -0.582 41.342 42.059 -0.225 0.000 0.903 239 L HN 0.152 nan 8.230 nan 0.000 0.435 240 E N -0.872 119.398 120.200 0.116 0.000 2.209 240 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 240 E C 2.070 178.739 176.600 0.115 0.000 0.993 240 E CA 1.282 57.742 56.400 0.099 0.000 0.819 240 E CB -0.272 29.471 29.700 0.073 0.000 0.745 240 E HN 0.384 nan 8.360 nan 0.000 0.477 241 V N 0.042 120.009 119.914 0.089 0.000 2.469 241 V HA -0.229 3.890 4.120 -0.002 0.000 0.251 241 V C 1.540 177.552 176.094 -0.138 0.000 1.064 241 V CA 1.694 63.956 62.300 -0.064 0.000 1.066 241 V CB -0.581 31.129 31.823 -0.189 0.000 0.667 241 V HN 0.296 nan 8.190 nan 0.000 0.461 242 F N -0.615 119.422 119.950 0.146 0.000 2.797 242 F HA 0.216 4.741 4.527 -0.002 0.000 0.302 242 F C 1.477 177.435 175.800 0.263 0.000 1.130 242 F CA -0.088 58.035 58.000 0.205 0.000 1.387 242 F CB -0.162 38.942 39.000 0.174 0.000 1.107 242 F HN -0.034 nan 8.300 nan 0.000 0.577 243 R N 0.799 121.494 120.500 0.326 0.000 2.582 243 R HA 0.441 4.780 4.340 -0.002 0.000 0.271 243 R C -0.352 176.151 176.300 0.338 0.000 1.078 243 R CA -0.278 56.045 56.100 0.370 0.000 1.127 243 R CB 1.296 31.736 30.300 0.234 0.000 1.038 243 R HN 0.003 nan 8.270 nan 0.000 0.500 244 V N -1.049 119.058 119.914 0.322 0.000 3.001 244 V HA 0.221 4.340 4.120 -0.002 0.000 0.314 244 V C 0.598 176.737 176.094 0.075 0.000 1.099 244 V CA -0.762 61.609 62.300 0.118 0.000 0.989 244 V CB 1.787 33.584 31.823 -0.042 0.000 1.040 244 V HN 0.924 nan 8.190 nan 0.000 0.434 245 H N 2.553 121.617 119.070 -0.010 0.000 2.403 245 H HA 0.439 4.993 4.556 -0.002 0.000 0.298 245 H C 0.641 175.943 175.328 -0.043 0.000 1.059 245 H CA 2.047 58.090 56.048 -0.008 0.000 1.363 245 H CB 0.142 29.902 29.762 -0.002 0.000 1.410 245 H HN 1.062 nan 8.280 nan 0.000 0.528 246 K N 0.389 120.693 120.400 -0.159 0.000 2.501 246 K HA 0.659 4.978 4.320 -0.002 0.000 0.252 246 K C -1.280 175.197 176.600 -0.205 0.000 0.934 246 K CA -0.278 55.878 56.287 -0.218 0.000 0.797 246 K CB 1.274 33.685 32.500 -0.148 0.000 1.270 246 K HN 0.087 nan 8.250 nan 0.000 0.431 247 V N 2.671 122.430 119.914 -0.258 0.000 2.488 247 V HA 0.303 4.422 4.120 -0.002 0.000 0.277 247 V C 0.828 176.843 176.094 -0.132 0.000 1.046 247 V CA 0.283 62.426 62.300 -0.261 0.000 0.986 247 V CB 1.155 32.797 31.823 -0.302 0.000 0.989 247 V HN 1.047 nan 8.190 nan 0.000 0.475 248 T N 3.216 117.713 114.554 -0.095 0.000 2.975 248 T HA 0.136 4.485 4.350 -0.002 0.000 0.257 248 T C 0.636 175.314 174.700 -0.038 0.000 1.003 248 T CA -0.027 62.041 62.100 -0.053 0.000 0.932 248 T CB 0.100 68.947 68.868 -0.036 0.000 1.087 248 T HN 0.564 nan 8.240 nan 0.000 0.512 249 K N 2.407 122.784 120.400 -0.038 0.000 2.130 249 K HA 0.374 4.693 4.320 -0.002 0.000 0.268 249 K C -0.547 176.044 176.600 -0.015 0.000 0.983 249 K CA -0.320 55.954 56.287 -0.022 0.000 0.893 249 K CB 0.933 33.423 32.500 -0.017 0.000 1.066 249 K HN -0.044 nan 8.250 nan 0.000 0.450 250 T N 2.861 117.408 114.554 -0.011 0.000 2.940 250 T HA 0.051 4.400 4.350 -0.002 0.000 0.309 250 T C 1.300 176.000 174.700 -0.000 0.000 1.056 250 T CA 0.070 62.166 62.100 -0.007 0.000 1.137 250 T CB 1.241 70.105 68.868 -0.008 0.000 0.976 250 T HN 0.786 nan 8.240 nan 0.000 0.547 251 A N 5.376 128.200 122.820 0.006 0.000 2.365 251 A HA -0.017 4.302 4.320 -0.002 0.000 0.201 251 A C -0.768 176.824 177.584 0.013 0.000 1.169 251 A CA 0.845 52.892 52.037 0.018 0.000 0.869 251 A CB -2.237 nan 19.000 nan 0.000 0.810 251 A HN 0.753 nan 8.150 nan 0.000 0.540 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 63.096 63.100 -0.008 0.000 0.800 252 P CB 0.000 31.695 31.700 -0.008 0.000 0.726