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 3no1_1_F DATA FIRST_RESID 19 DATA SEQUENCE GLTITRIETI PXVAXXXXXX XXXXXXXXXR ATIVTRVHTD AGIIGEAYTG DATA SEQUENCE DEHETXFDID RIIHEELAPT LIGQDAXAIE RLWDSGYKVT FDILRDRRLG DATA SEQUENCE LVALAAVNTA IWDAVGKALK XPLWKLWGGY RNELPXIAIG GYYGEPLGSI DATA SEQUENCE ADEXHNYQEL GLAGVKFKVG GLSAAEDAAR ITAAREAAGD DFIICIDANQ DATA SEQUENCE GYKPAVAVDL SRRIADLNIR WFEEPVEWHN DKRSXRDVRY QGSVPVCAGQ DATA SEQUENCE TEFSASGCRD LXETGAIDVC NFDSSWSGGP TAWLRTAAIA TSYDVQXGHH DATA SEQUENCE EEPQVSTHLL ASQPHGTIAE CFHPDRDPFW WNXITNRPKL NNGTLTLSDR DATA SEQUENCE PGLGWDLNWD YIDQ 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 19 G C 0.000 174.892 174.900 -0.013 0.000 0.946 19 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 20 L N 2.570 123.783 121.223 -0.017 0.000 2.470 20 L HA 0.542 4.879 4.340 -0.005 0.000 0.253 20 L C 0.398 177.260 176.870 -0.012 0.000 1.163 20 L CA -0.357 54.473 54.840 -0.016 0.000 0.932 20 L CB 1.078 43.121 42.059 -0.028 0.000 1.213 20 L HN 0.453 nan 8.230 nan 0.000 0.485 21 T N 4.433 118.986 114.554 -0.003 0.000 2.888 21 T HA 0.339 4.686 4.350 -0.005 0.000 0.301 21 T C 0.619 175.326 174.700 0.012 0.000 1.001 21 T CA 0.260 62.361 62.100 0.003 0.000 1.147 21 T CB 0.246 69.118 68.868 0.006 0.000 0.931 21 T HN 0.329 nan 8.240 nan 0.000 0.541 22 I N 3.830 124.408 120.570 0.013 0.000 2.396 22 I HA 0.111 4.278 4.170 -0.005 0.000 0.289 22 I C 1.768 177.909 176.117 0.040 0.000 1.056 22 I CA -0.199 61.117 61.300 0.028 0.000 1.365 22 I CB 1.148 39.160 38.000 0.020 0.000 1.407 22 I HN 0.831 nan 8.210 nan 0.000 0.509 23 T N 2.981 117.573 114.554 0.064 0.000 3.000 23 T HA 0.194 4.541 4.350 -0.005 0.000 0.248 23 T C 0.685 175.427 174.700 0.071 0.000 1.034 23 T CA -0.153 61.981 62.100 0.056 0.000 1.060 23 T CB 0.406 69.303 68.868 0.047 0.000 0.983 23 T HN 0.601 nan 8.240 nan 0.000 0.482 24 R N 0.157 120.733 120.500 0.126 0.000 2.594 24 R HA 0.504 4.841 4.340 -0.005 0.000 0.265 24 R C -2.120 174.314 176.300 0.224 0.000 1.070 24 R CA -0.788 55.403 56.100 0.152 0.000 0.909 24 R CB 1.450 31.805 30.300 0.093 0.000 1.243 24 R HN 0.116 nan 8.270 nan 0.000 0.455 25 I N 3.176 123.862 120.570 0.193 0.000 2.362 25 I HA 0.335 4.502 4.170 -0.005 0.000 0.289 25 I C -0.229 176.052 176.117 0.273 0.000 0.994 25 I CA -0.305 61.097 61.300 0.169 0.000 1.158 25 I CB 1.482 39.519 38.000 0.062 0.000 1.315 25 I HN 0.685 nan 8.210 nan 0.000 0.451 26 E N 5.438 125.795 120.200 0.262 0.000 2.210 26 E HA 0.590 4.937 4.350 -0.005 0.000 0.266 26 E C -1.130 175.615 176.600 0.242 0.000 0.883 26 E CA -0.430 56.154 56.400 0.307 0.000 0.761 26 E CB 1.953 31.860 29.700 0.346 0.000 1.156 26 E HN 0.682 nan 8.360 nan 0.000 0.412 27 T N 1.653 116.389 114.554 0.304 0.000 2.893 27 T HA 0.613 4.960 4.350 -0.005 0.000 0.291 27 T C -0.095 174.725 174.700 0.199 0.000 1.028 27 T CA -0.820 61.415 62.100 0.225 0.000 0.995 27 T CB 0.865 69.877 68.868 0.241 0.000 1.051 27 T HN 0.406 nan 8.240 nan 0.000 0.470 28 I N 3.557 124.208 120.570 0.134 0.000 2.537 28 I HA 0.315 4.482 4.170 -0.005 0.000 0.276 28 I C -2.206 173.938 176.117 0.045 0.000 1.063 28 I CA -2.367 58.999 61.300 0.110 0.000 1.144 28 I CB 1.732 39.805 38.000 0.122 0.000 1.252 28 I HN 0.472 nan 8.210 nan 0.000 0.480 49 A N 1.842 124.661 122.820 -0.001 0.000 2.413 49 A HA 0.868 5.185 4.320 -0.005 0.000 0.307 49 A C -1.039 176.579 177.584 0.058 0.000 1.087 49 A CA -0.454 51.607 52.037 0.041 0.000 0.750 49 A CB 2.394 21.244 19.000 -0.249 0.000 1.296 49 A HN 0.663 nan 8.150 nan 0.000 0.423 50 T N 0.612 115.083 114.554 -0.139 0.000 2.830 50 T HA 0.495 4.842 4.350 -0.005 0.000 0.322 50 T C -1.702 172.862 174.700 -0.227 0.000 1.501 50 T CA -0.450 61.492 62.100 -0.263 0.000 1.036 50 T CB 0.714 69.212 68.868 -0.616 0.000 1.379 50 T HN 0.537 nan 8.240 nan 0.000 0.493 51 I N 3.612 124.112 120.570 -0.118 0.000 2.336 51 I HA 0.401 4.568 4.170 -0.005 0.000 0.292 51 I C 0.000 176.107 176.117 -0.018 0.000 0.991 51 I CA -0.754 60.507 61.300 -0.065 0.000 1.227 51 I CB 1.606 39.591 38.000 -0.026 0.000 1.366 51 I HN 0.362 nan 8.210 nan 0.000 0.466 52 V N 6.582 126.489 119.914 -0.012 0.000 2.385 52 V HA 0.232 4.348 4.120 -0.005 0.000 0.269 52 V C 0.402 176.539 176.094 0.071 0.000 1.043 52 V CA -0.081 62.242 62.300 0.037 0.000 0.906 52 V CB 1.404 33.227 31.823 0.000 0.000 0.995 52 V HN 0.771 nan 8.190 nan 0.000 0.467 53 T N 6.949 121.547 114.554 0.073 0.000 2.824 53 T HA 0.590 4.937 4.350 -0.005 0.000 0.280 53 T C -0.211 174.527 174.700 0.064 0.000 0.995 53 T CA -0.616 61.523 62.100 0.064 0.000 1.009 53 T CB 0.859 69.751 68.868 0.039 0.000 0.955 53 T HN 0.592 nan 8.240 nan 0.000 0.452 54 R N 1.819 122.350 120.500 0.053 0.000 2.476 54 R HA 0.563 4.900 4.340 -0.005 0.000 0.305 54 R C -1.409 174.831 176.300 -0.100 0.000 0.965 54 R CA -0.815 55.268 56.100 -0.029 0.000 0.867 54 R CB 1.886 32.166 30.300 -0.034 0.000 1.176 54 R HN 0.342 nan 8.270 nan 0.000 0.447 55 V N 4.644 124.487 119.914 -0.118 0.000 2.304 55 V HA 0.172 4.289 4.120 -0.005 0.000 0.269 55 V C 0.191 176.209 176.094 -0.125 0.000 1.036 55 V CA -0.668 61.589 62.300 -0.072 0.000 0.840 55 V CB 0.549 32.359 31.823 -0.022 0.000 1.036 55 V HN 0.652 nan 8.190 nan 0.000 0.466 56 H N 3.214 122.309 119.070 0.042 0.000 2.610 56 H HA 0.446 4.999 4.556 -0.005 0.000 0.336 56 H C 0.511 175.850 175.328 0.018 0.000 1.087 56 H CA 0.098 56.165 56.048 0.031 0.000 1.405 56 H CB 1.828 31.609 29.762 0.032 0.000 1.460 56 H HN 0.709 nan 8.280 nan 0.000 0.538 57 T N -1.497 113.128 114.554 0.119 0.000 2.926 57 T HA 0.074 4.421 4.350 -0.005 0.000 0.289 57 T C 0.944 175.679 174.700 0.057 0.000 1.054 57 T CA -0.873 61.265 62.100 0.064 0.000 1.015 57 T CB 1.527 70.412 68.868 0.027 0.000 1.167 57 T HN 0.511 nan 8.240 nan 0.000 0.526 58 D N 0.165 120.585 120.400 0.033 0.000 2.312 58 D HA 0.049 4.686 4.640 -0.005 0.000 0.211 58 D C 1.684 177.995 176.300 0.018 0.000 0.964 58 D CA 0.746 54.760 54.000 0.023 0.000 0.877 58 D CB -0.567 40.242 40.800 0.014 0.000 0.924 58 D HN 0.668 nan 8.370 nan 0.000 0.515 59 A N -0.278 122.552 122.820 0.017 0.000 2.251 59 A HA 0.538 4.855 4.320 -0.005 0.000 0.209 59 A C 1.965 179.558 177.584 0.016 0.000 1.187 59 A CA 0.667 52.711 52.037 0.011 0.000 0.823 59 A CB -0.523 18.479 19.000 0.003 0.000 0.846 59 A HN 0.482 nan 8.150 nan 0.000 0.486 60 G N -0.747 108.070 108.800 0.029 0.000 2.225 60 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.254 60 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.254 60 G C 0.240 175.164 174.900 0.041 0.000 0.988 60 G CA 0.220 45.342 45.100 0.036 0.000 0.625 60 G HN 0.464 nan 8.290 nan 0.000 0.527 61 I N 1.633 122.219 120.570 0.028 0.000 2.588 61 I HA 0.370 4.537 4.170 -0.005 0.000 0.283 61 I C 0.560 176.686 176.117 0.015 0.000 1.119 61 I CA 0.018 61.327 61.300 0.015 0.000 1.419 61 I CB 0.827 38.827 38.000 -0.001 0.000 1.394 61 I HN 0.028 nan 8.210 nan 0.000 0.562 62 I N 5.559 126.128 120.570 -0.002 0.000 2.411 62 I HA 0.307 4.474 4.170 -0.005 0.000 0.284 62 I C 0.549 176.639 176.117 -0.045 0.000 1.012 62 I CA -0.455 60.809 61.300 -0.060 0.000 1.119 62 I CB 1.606 39.552 38.000 -0.090 0.000 1.261 62 I HN 0.596 nan 8.210 nan 0.000 0.448 63 G N 5.551 114.319 108.800 -0.053 0.000 2.355 63 G HA2 0.499 4.456 3.960 -0.005 0.000 0.276 63 G HA3 0.499 4.456 3.960 -0.005 0.000 0.276 63 G C -0.496 174.401 174.900 -0.004 0.000 1.198 63 G CA -0.145 44.945 45.100 -0.017 0.000 0.876 63 G HN 0.771 nan 8.290 nan 0.000 0.478 64 E N 0.810 121.033 120.200 0.037 0.000 2.356 64 E HA 0.765 5.112 4.350 -0.005 0.000 0.275 64 E C -0.875 175.777 176.600 0.086 0.000 0.904 64 E CA -1.226 55.217 56.400 0.071 0.000 0.757 64 E CB 2.262 32.037 29.700 0.126 0.000 1.232 64 E HN 0.869 nan 8.360 nan 0.000 0.442 65 A N 1.293 124.165 122.820 0.086 0.000 2.597 65 A HA 0.556 4.873 4.320 -0.005 0.000 0.292 65 A C -2.061 175.565 177.584 0.071 0.000 1.057 65 A CA -0.915 51.157 52.037 0.059 0.000 0.674 65 A CB 0.863 19.883 19.000 0.034 0.000 1.278 65 A HN 0.772 nan 8.150 nan 0.000 0.416 66 Y N -0.816 119.480 120.300 -0.006 0.000 2.468 66 Y HA 0.913 5.460 4.550 -0.005 0.000 0.342 66 Y C -0.105 175.761 175.900 -0.057 0.000 1.021 66 Y CA -0.570 57.480 58.100 -0.084 0.000 1.079 66 Y CB 1.845 40.184 38.460 -0.201 0.000 1.226 66 Y HN 0.944 nan 8.280 nan 0.000 0.460 67 T N 1.848 116.471 114.554 0.115 0.000 2.894 67 T HA 0.641 4.988 4.350 -0.005 0.000 0.309 67 T C -0.244 174.505 174.700 0.081 0.000 1.208 67 T CA 0.208 62.347 62.100 0.065 0.000 1.016 67 T CB 0.732 69.629 68.868 0.048 0.000 1.192 67 T HN 2.043 nan 8.240 nan 0.000 0.491 68 G N 2.504 111.352 108.800 0.079 0.000 2.856 68 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.674 68 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.674 68 G C -0.261 174.674 174.900 0.058 0.000 1.519 68 G CA 0.354 45.492 45.100 0.064 0.000 0.940 68 G HN 0.965 nan 8.290 nan 0.000 0.564 69 D N -0.100 120.323 120.400 0.040 0.000 2.650 69 D HA 0.215 4.852 4.640 -0.005 0.000 0.265 69 D C 0.393 176.727 176.300 0.057 0.000 1.339 69 D CA -0.204 53.830 54.000 0.057 0.000 0.816 69 D CB 0.055 40.895 40.800 0.067 0.000 1.091 69 D HN 0.389 nan 8.370 nan 0.000 0.483 70 E N 0.309 120.550 120.200 0.068 0.000 2.366 70 E HA 0.020 4.367 4.350 -0.005 0.000 0.266 70 E C 0.430 177.111 176.600 0.135 0.000 1.015 70 E CA 0.296 56.761 56.400 0.109 0.000 0.906 70 E CB 1.119 30.892 29.700 0.121 0.000 0.979 70 E HN 0.541 nan 8.360 nan 0.000 0.443 71 H N 2.560 121.648 119.070 0.030 0.000 2.317 71 H HA 0.054 4.607 4.556 -0.005 0.000 0.291 71 H C 1.054 176.404 175.328 0.036 0.000 0.999 71 H CA -0.109 55.952 56.048 0.021 0.000 1.336 71 H CB 0.730 30.512 29.762 0.033 0.000 1.485 71 H HN 0.309 nan 8.280 nan 0.000 0.597 72 E N 0.955 121.178 120.200 0.038 0.000 2.085 72 E HA -0.099 4.248 4.350 -0.005 0.000 0.194 72 E C 1.305 177.945 176.600 0.067 0.000 0.994 72 E CA 1.383 57.767 56.400 -0.026 0.000 0.801 72 E CB -0.362 29.333 29.700 -0.007 0.000 0.743 72 E HN 0.512 nan 8.360 nan 0.000 0.453 76 D N 1.400 121.918 120.400 0.197 0.000 2.117 76 D HA -0.013 4.624 4.640 -0.005 0.000 0.198 76 D C 2.304 178.658 176.300 0.091 0.000 0.982 76 D CA 1.534 55.611 54.000 0.127 0.000 0.828 76 D CB 0.063 40.921 40.800 0.097 0.000 0.967 76 D HN 0.268 nan 8.370 nan 0.000 0.464 77 I N 0.928 121.541 120.570 0.071 0.000 2.202 77 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 77 I C 2.173 178.319 176.117 0.049 0.000 1.091 77 I CA 1.061 62.389 61.300 0.048 0.000 1.368 77 I CB -0.117 37.907 38.000 0.041 0.000 1.058 77 I HN -0.127 nan 8.210 nan 0.000 0.410 78 D N 0.749 121.190 120.400 0.069 0.000 2.123 78 D HA -0.257 4.380 4.640 -0.005 0.000 0.196 78 D C 2.293 178.706 176.300 0.188 0.000 0.992 78 D CA 1.373 55.448 54.000 0.125 0.000 0.833 78 D CB -0.000 40.901 40.800 0.168 0.000 0.954 78 D HN 0.061 nan 8.370 nan 0.000 0.455 79 R N -0.157 120.444 120.500 0.168 0.000 2.081 79 R HA -0.077 4.260 4.340 -0.005 0.000 0.235 79 R C 2.415 178.773 176.300 0.097 0.000 1.131 79 R CA 1.223 57.413 56.100 0.150 0.000 0.960 79 R CB -0.272 30.098 30.300 0.117 0.000 0.856 79 R HN 0.275 nan 8.270 nan 0.000 0.436 80 I N 0.505 121.106 120.570 0.051 0.000 2.163 80 I HA -0.325 3.842 4.170 -0.005 0.000 0.243 80 I C 2.247 178.352 176.117 -0.021 0.000 1.085 80 I CA 1.402 62.705 61.300 0.005 0.000 1.347 80 I CB -0.314 37.676 38.000 -0.017 0.000 1.044 80 I HN 0.244 nan 8.210 nan 0.000 0.408 81 I N 0.144 120.687 120.570 -0.046 0.000 2.118 81 I HA -0.373 3.794 4.170 -0.005 0.000 0.241 81 I C 2.637 178.646 176.117 -0.181 0.000 1.070 81 I CA 1.621 62.835 61.300 -0.143 0.000 1.327 81 I CB -0.715 37.145 38.000 -0.233 0.000 1.034 81 I HN 0.341 nan 8.210 nan 0.000 0.405 82 H N 0.305 119.392 119.070 0.028 0.000 2.436 82 H HA -0.013 4.540 4.556 -0.005 0.000 0.294 82 H C 1.892 177.231 175.328 0.018 0.000 1.048 82 H CA 1.140 57.205 56.048 0.029 0.000 1.353 82 H CB 0.114 29.901 29.762 0.042 0.000 1.414 82 H HN 0.502 nan 8.280 nan 0.000 0.536 83 E N 0.076 120.346 120.200 0.117 0.000 2.276 83 E HA -0.015 4.332 4.350 -0.005 0.000 0.193 83 E C 1.474 178.085 176.600 0.019 0.000 0.983 83 E CA 0.253 56.691 56.400 0.064 0.000 0.861 83 E CB 0.518 30.252 29.700 0.056 0.000 0.817 83 E HN 0.558 nan 8.360 nan 0.000 0.485 84 E N 0.273 120.469 120.200 -0.005 0.000 2.228 84 E HA 0.090 4.437 4.350 -0.005 0.000 0.197 84 E C 2.085 178.651 176.600 -0.057 0.000 0.909 84 E CA 0.058 56.435 56.400 -0.039 0.000 0.911 84 E CB 0.306 29.969 29.700 -0.062 0.000 0.887 84 E HN 0.066 nan 8.360 nan 0.000 0.481 85 L N 1.157 122.341 121.223 -0.064 0.000 2.068 85 L HA 0.028 4.365 4.340 -0.005 0.000 0.204 85 L C 2.651 179.492 176.870 -0.049 0.000 1.076 85 L CA 0.823 55.618 54.840 -0.074 0.000 0.753 85 L CB -0.405 41.601 42.059 -0.088 0.000 0.910 85 L HN 0.111 nan 8.230 nan 0.000 0.439 86 A N 1.115 123.913 122.820 -0.037 0.000 1.903 86 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 86 A C -0.128 177.460 177.584 0.006 0.000 1.191 86 A CA 2.172 54.205 52.037 -0.006 0.000 0.638 86 A CB -2.011 17.013 19.000 0.040 0.000 0.823 86 A HN 0.323 nan 8.150 nan 0.000 0.451 87 P HA -0.104 nan 4.420 nan 0.000 0.228 87 P C 1.113 178.409 177.300 -0.007 0.000 1.151 87 P CA 1.842 64.944 63.100 0.003 0.000 0.770 87 P CB -0.456 31.245 31.700 0.001 0.000 0.786 88 T N -4.499 110.044 114.554 -0.018 0.000 3.060 88 T HA 0.196 4.543 4.350 -0.005 0.000 0.249 88 T C 1.648 176.340 174.700 -0.013 0.000 1.079 88 T CA 0.097 62.184 62.100 -0.022 0.000 1.013 88 T CB -0.545 68.298 68.868 -0.043 0.000 0.975 88 T HN 0.031 nan 8.240 nan 0.000 0.518 89 L N -0.145 121.073 121.223 -0.008 0.000 2.435 89 L HA 0.508 4.845 4.340 -0.005 0.000 0.195 89 L C 0.832 177.707 176.870 0.008 0.000 1.072 89 L CA -0.244 54.594 54.840 -0.002 0.000 0.833 89 L CB -0.108 41.948 42.059 -0.004 0.000 1.081 89 L HN 0.123 nan 8.230 nan 0.000 0.485 90 I N 1.774 122.353 120.570 0.016 0.000 2.752 90 I HA 0.012 4.179 4.170 -0.005 0.000 0.286 90 I C 1.260 177.387 176.117 0.016 0.000 1.180 90 I CA 1.097 62.411 61.300 0.024 0.000 1.404 90 I CB -0.032 37.989 38.000 0.034 0.000 1.389 90 I HN 0.508 nan 8.210 nan 0.000 0.549 91 G N 3.897 112.706 108.800 0.015 0.000 2.213 91 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.226 91 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.226 91 G C 0.243 175.147 174.900 0.006 0.000 0.992 91 G CA -0.525 44.581 45.100 0.011 0.000 0.632 91 G HN 0.513 nan 8.290 nan 0.000 0.511 92 Q N 0.468 120.271 119.800 0.005 0.000 2.180 92 Q HA 0.489 4.826 4.340 -0.005 0.000 0.241 92 Q C -0.791 175.205 176.000 -0.005 0.000 0.970 92 Q CA -0.607 55.196 55.803 -0.000 0.000 0.919 92 Q CB 1.136 29.874 28.738 -0.001 0.000 1.222 92 Q HN 0.268 nan 8.270 nan 0.000 0.482 93 D N 0.410 120.804 120.400 -0.010 0.000 2.339 93 D HA 0.354 4.991 4.640 -0.005 0.000 0.241 93 D C -0.463 175.816 176.300 -0.035 0.000 1.183 93 D CA -0.087 53.902 54.000 -0.019 0.000 0.859 93 D CB 0.617 41.407 40.800 -0.017 0.000 1.067 93 D HN 0.533 nan 8.370 nan 0.000 0.484 97 I N 0.090 120.590 120.570 -0.118 0.000 2.208 97 I HA -0.224 3.943 4.170 -0.005 0.000 0.245 97 I C 2.392 178.529 176.117 0.033 0.000 1.097 97 I CA 1.376 62.602 61.300 -0.123 0.000 1.363 97 I CB -0.024 37.760 38.000 -0.360 0.000 1.051 97 I HN 0.536 nan 8.210 nan 0.000 0.413 98 E N 0.613 120.837 120.200 0.040 0.000 2.110 98 E HA -0.245 4.102 4.350 -0.005 0.000 0.193 98 E C 2.203 178.881 176.600 0.131 0.000 0.988 98 E CA 1.098 57.553 56.400 0.092 0.000 0.804 98 E CB -0.294 29.438 29.700 0.053 0.000 0.745 98 E HN 0.465 nan 8.360 nan 0.000 0.458 99 R N 0.144 120.692 120.500 0.080 0.000 2.073 99 R HA -0.104 4.233 4.340 -0.005 0.000 0.229 99 R C 2.327 178.679 176.300 0.086 0.000 1.120 99 R CA 0.696 56.841 56.100 0.074 0.000 0.967 99 R CB -0.081 30.242 30.300 0.040 0.000 0.862 99 R HN 0.028 nan 8.270 nan 0.000 0.436 100 L N -0.651 120.619 121.223 0.078 0.000 2.005 100 L HA -0.142 4.195 4.340 -0.005 0.000 0.207 100 L C 2.000 178.941 176.870 0.119 0.000 1.072 100 L CA 1.755 56.636 54.840 0.069 0.000 0.744 100 L CB -0.985 41.097 42.059 0.038 0.000 0.895 100 L HN 0.307 nan 8.230 nan 0.000 0.433 101 W N 0.783 122.087 121.300 0.007 0.000 2.342 101 W HA -0.274 4.384 4.660 -0.005 0.000 0.297 101 W C 2.458 179.007 176.519 0.050 0.000 1.213 101 W CA 1.989 59.359 57.345 0.042 0.000 1.251 101 W CB -0.165 29.329 29.460 0.057 0.000 1.136 101 W HN 0.333 nan 8.180 nan 0.000 0.526 102 D N -0.627 119.970 120.400 0.327 0.000 2.104 102 D HA -0.241 4.396 4.640 -0.005 0.000 0.194 102 D C 2.368 178.710 176.300 0.070 0.000 0.994 102 D CA 2.665 56.797 54.000 0.220 0.000 0.830 102 D CB -0.343 40.568 40.800 0.185 0.000 0.959 102 D HN 0.167 nan 8.370 nan 0.000 0.452 103 S N -1.048 114.669 115.700 0.028 0.000 2.387 103 S HA -0.005 4.462 4.470 -0.005 0.000 0.226 103 S C 2.313 176.839 174.600 -0.122 0.000 1.026 103 S CA 0.910 59.093 58.200 -0.030 0.000 0.972 103 S CB -0.915 62.276 63.200 -0.015 0.000 0.814 103 S HN 0.315 nan 8.310 nan 0.000 0.477 104 G N 0.103 108.811 108.800 -0.154 0.000 2.443 104 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.219 104 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.219 104 G C 1.198 175.872 174.900 -0.376 0.000 1.131 104 G CA 0.670 45.625 45.100 -0.241 0.000 0.775 104 G HN 0.529 nan 8.290 nan 0.000 0.547 105 Y N 2.675 122.591 120.300 -0.640 0.000 2.298 105 Y HA -0.277 4.270 4.550 -0.005 0.000 0.287 105 Y C 2.784 178.179 175.900 -0.842 0.000 1.164 105 Y CA 1.854 59.493 58.100 -0.769 0.000 1.229 105 Y CB -0.101 37.947 38.460 -0.688 0.000 0.977 105 Y HN 0.432 nan 8.280 nan 0.000 0.538 106 K N -0.184 119.683 120.400 -0.889 0.000 2.218 106 K HA -0.175 4.142 4.320 -0.005 0.000 0.205 106 K C 1.698 177.716 176.600 -0.970 0.000 1.046 106 K CA 2.004 57.478 56.287 -1.354 0.000 0.933 106 K CB -1.298 30.824 32.500 -0.630 0.000 0.728 106 K HN 0.330 nan 8.250 nan 0.000 0.454 107 V N 0.379 119.935 119.914 -0.597 0.000 3.026 107 V HA -0.164 3.953 4.120 -0.005 0.000 0.265 107 V C 2.178 178.052 176.094 -0.367 0.000 1.121 107 V CA 1.888 63.963 62.300 -0.376 0.000 1.142 107 V CB -1.316 30.349 31.823 -0.263 0.000 0.730 107 V HN 0.589 nan 8.190 nan 0.000 0.503 108 T N -4.124 110.103 114.554 -0.545 0.000 3.100 108 T HA 0.136 4.483 4.350 -0.005 0.000 0.253 108 T C 1.363 175.989 174.700 -0.123 0.000 1.118 108 T CA 0.359 62.227 62.100 -0.386 0.000 1.058 108 T CB -0.425 68.114 68.868 -0.550 0.000 0.953 108 T HN 0.385 nan 8.240 nan 0.000 0.515 109 F N 1.927 121.689 119.950 -0.314 0.000 2.456 109 F HA 0.278 4.802 4.527 -0.005 0.000 0.298 109 F C 1.150 176.854 175.800 -0.161 0.000 1.104 109 F CA -1.138 56.728 58.000 -0.223 0.000 1.435 109 F CB -1.038 37.857 39.000 -0.176 0.000 1.078 109 F HN 0.210 nan 8.300 nan 0.000 0.546 110 D N 1.439 121.853 120.400 0.023 0.000 2.455 110 D HA -0.066 4.571 4.640 -0.005 0.000 0.265 110 D C 1.008 177.287 176.300 -0.036 0.000 1.284 110 D CA 0.229 54.220 54.000 -0.015 0.000 0.944 110 D CB 0.432 41.205 40.800 -0.045 0.000 1.121 110 D HN 0.084 nan 8.370 nan 0.000 0.525 111 I N 3.846 124.400 120.570 -0.027 0.000 3.111 111 I HA -0.137 4.030 4.170 -0.005 0.000 0.272 111 I C 1.756 177.852 176.117 -0.036 0.000 1.268 111 I CA 0.290 61.567 61.300 -0.039 0.000 1.467 111 I CB -0.151 37.829 38.000 -0.033 0.000 1.087 111 I HN 0.330 nan 8.210 nan 0.000 0.467 112 L N 1.442 122.648 121.223 -0.029 0.000 2.629 112 L HA 0.234 4.571 4.340 -0.005 0.000 0.230 112 L C 0.898 177.753 176.870 -0.025 0.000 1.151 112 L CA 0.350 55.176 54.840 -0.022 0.000 0.924 112 L CB -0.920 41.130 42.059 -0.015 0.000 1.137 112 L HN 0.356 nan 8.230 nan 0.000 0.457 113 R N -2.998 117.479 120.500 -0.038 0.000 2.752 113 R HA 0.347 4.683 4.340 -0.005 0.000 0.271 113 R C -1.115 175.149 176.300 -0.061 0.000 1.026 113 R CA -0.949 55.129 56.100 -0.037 0.000 0.901 113 R CB 0.616 30.897 30.300 -0.031 0.000 1.243 113 R HN -0.198 nan 8.270 nan 0.000 0.463 114 D N 0.816 121.187 120.400 -0.048 0.000 2.434 114 D HA -0.002 4.635 4.640 -0.005 0.000 0.252 114 D C 0.963 177.182 176.300 -0.135 0.000 1.185 114 D CA 0.136 54.096 54.000 -0.066 0.000 0.886 114 D CB 1.150 41.944 40.800 -0.010 0.000 1.148 114 D HN 0.579 nan 8.370 nan 0.000 0.483 115 R N 3.472 123.812 120.500 -0.266 0.000 2.170 115 R HA -0.128 4.209 4.340 -0.005 0.000 0.242 115 R C 1.754 177.854 176.300 -0.333 0.000 1.145 115 R CA 1.276 57.127 56.100 -0.414 0.000 0.984 115 R CB 0.087 29.874 30.300 -0.856 0.000 0.869 115 R HN 0.340 nan 8.270 nan 0.000 0.455 116 R N -0.136 120.230 120.500 -0.225 0.000 2.152 116 R HA -0.070 4.267 4.340 -0.005 0.000 0.232 116 R C 1.842 178.125 176.300 -0.029 0.000 1.117 116 R CA 0.690 56.714 56.100 -0.128 0.000 0.981 116 R CB -0.588 29.658 30.300 -0.090 0.000 0.870 116 R HN 0.232 nan 8.270 nan 0.000 0.451 117 L N -0.309 120.901 121.223 -0.023 0.000 1.989 117 L HA -0.085 4.252 4.340 -0.005 0.000 0.211 117 L C 2.413 179.272 176.870 -0.019 0.000 1.071 117 L CA 2.203 57.048 54.840 0.008 0.000 0.749 117 L CB -1.731 40.326 42.059 -0.002 0.000 0.890 117 L HN 0.240 nan 8.230 nan 0.000 0.431 118 G N -1.316 107.439 108.800 -0.076 0.000 2.408 118 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.217 118 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.217 118 G C 1.596 176.444 174.900 -0.086 0.000 1.150 118 G CA 0.327 45.362 45.100 -0.108 0.000 0.776 118 G HN 0.248 nan 8.290 nan 0.000 0.542 119 L N 0.597 121.782 121.223 -0.065 0.000 2.046 119 L HA -0.013 4.324 4.340 -0.005 0.000 0.208 119 L C 3.060 179.978 176.870 0.081 0.000 1.077 119 L CA 0.843 55.690 54.840 0.012 0.000 0.747 119 L CB -0.837 41.231 42.059 0.016 0.000 0.896 119 L HN 0.090 nan 8.230 nan 0.000 0.432 120 V N -0.510 119.465 119.914 0.101 0.000 2.358 120 V HA -0.251 3.866 4.120 -0.005 0.000 0.246 120 V C 2.675 178.827 176.094 0.095 0.000 1.047 120 V CA 1.493 63.888 62.300 0.159 0.000 1.035 120 V CB -1.087 30.860 31.823 0.207 0.000 0.658 120 V HN 0.479 nan 8.190 nan 0.000 0.452 121 A N -0.174 122.673 122.820 0.044 0.000 1.902 121 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 121 A C 2.163 179.749 177.584 0.003 0.000 1.181 121 A CA 2.117 54.159 52.037 0.009 0.000 0.623 121 A CB -0.579 18.406 19.000 -0.026 0.000 0.818 121 A HN 0.445 nan 8.150 nan 0.000 0.443 122 L N -0.350 120.868 121.223 -0.008 0.000 2.056 122 L HA -0.021 4.316 4.340 -0.005 0.000 0.207 122 L C 2.677 179.612 176.870 0.108 0.000 1.078 122 L CA 2.072 56.903 54.840 -0.015 0.000 0.749 122 L CB -0.782 41.216 42.059 -0.102 0.000 0.901 122 L HN 0.343 nan 8.230 nan 0.000 0.433 123 A N -0.481 122.431 122.820 0.154 0.000 1.902 123 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 123 A C 2.470 180.154 177.584 0.167 0.000 1.181 123 A CA 1.834 53.995 52.037 0.207 0.000 0.623 123 A CB -1.192 17.924 19.000 0.194 0.000 0.818 123 A HN 0.559 nan 8.150 nan 0.000 0.443 124 A N -0.021 122.867 122.820 0.114 0.000 1.865 124 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 124 A C 2.357 179.992 177.584 0.085 0.000 1.191 124 A CA 2.706 54.794 52.037 0.085 0.000 0.623 124 A CB -1.339 17.691 19.000 0.049 0.000 0.826 124 A HN 1.192 nan 8.150 nan 0.000 0.444 125 V N -1.531 118.424 119.914 0.068 0.000 2.548 125 V HA -0.149 3.968 4.120 -0.005 0.000 0.249 125 V C 2.004 178.167 176.094 0.116 0.000 1.055 125 V CA 2.437 64.772 62.300 0.059 0.000 1.065 125 V CB -1.343 30.488 31.823 0.014 0.000 0.681 125 V HN 0.546 nan 8.190 nan 0.000 0.462 126 N N 1.324 120.140 118.700 0.194 0.000 2.106 126 N HA -0.149 4.588 4.740 -0.005 0.000 0.188 126 N C 1.798 177.541 175.510 0.389 0.000 1.029 126 N CA 2.338 55.576 53.050 0.313 0.000 0.848 126 N CB -0.530 38.248 38.487 0.486 0.000 1.007 126 N HN 0.559 nan 8.380 nan 0.000 0.423 127 T N -0.215 114.540 114.554 0.334 0.000 2.746 127 T HA -0.079 4.268 4.350 -0.005 0.000 0.267 127 T C 1.859 176.712 174.700 0.255 0.000 1.039 127 T CA 1.368 63.665 62.100 0.330 0.000 1.142 127 T CB -0.649 68.335 68.868 0.193 0.000 0.866 127 T HN 0.422 nan 8.240 nan 0.000 0.444 128 A N 1.137 124.052 122.820 0.158 0.000 1.902 128 A HA -0.013 4.304 4.320 -0.005 0.000 0.217 128 A C 2.306 179.939 177.584 0.081 0.000 1.181 128 A CA 1.186 53.281 52.037 0.096 0.000 0.623 128 A CB -0.790 18.244 19.000 0.058 0.000 0.818 128 A HN 0.520 nan 8.150 nan 0.000 0.443 129 I N -2.562 118.051 120.570 0.072 0.000 2.226 129 I HA -0.303 3.864 4.170 -0.005 0.000 0.245 129 I C 2.461 178.565 176.117 -0.022 0.000 1.100 129 I CA 1.391 62.682 61.300 -0.014 0.000 1.374 129 I CB -0.382 37.574 38.000 -0.074 0.000 1.057 129 I HN 0.540 nan 8.210 nan 0.000 0.413 130 W N 1.404 122.756 121.300 0.087 0.000 2.342 130 W HA -0.274 4.383 4.660 -0.005 0.000 0.297 130 W C 2.316 178.804 176.519 -0.052 0.000 1.213 130 W CA 1.727 59.122 57.345 0.083 0.000 1.251 130 W CB -0.355 29.261 29.460 0.260 0.000 1.136 130 W HN 0.226 nan 8.180 nan 0.000 0.526 131 D N -0.451 120.048 120.400 0.165 0.000 2.144 131 D HA -0.188 4.449 4.640 -0.005 0.000 0.199 131 D C 2.156 178.446 176.300 -0.017 0.000 0.984 131 D CA 1.917 55.921 54.000 0.008 0.000 0.834 131 D CB -0.264 40.538 40.800 0.002 0.000 0.955 131 D HN 0.019 nan 8.370 nan 0.000 0.465 132 A N -0.180 122.637 122.820 -0.004 0.000 1.873 132 A HA -0.090 4.227 4.320 -0.005 0.000 0.215 132 A C 2.471 180.030 177.584 -0.042 0.000 1.186 132 A CA 1.486 53.506 52.037 -0.028 0.000 0.616 132 A CB -0.858 18.123 19.000 -0.033 0.000 0.823 132 A HN 0.214 nan 8.150 nan 0.000 0.442 133 V N 0.054 119.937 119.914 -0.052 0.000 2.407 133 V HA -0.180 3.937 4.120 -0.005 0.000 0.248 133 V C 2.794 178.865 176.094 -0.039 0.000 1.055 133 V CA 1.899 64.162 62.300 -0.062 0.000 1.049 133 V CB -1.430 30.319 31.823 -0.123 0.000 0.662 133 V HN 0.622 nan 8.190 nan 0.000 0.455 134 G N -0.286 108.492 108.800 -0.037 0.000 2.422 134 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.218 134 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.218 134 G C 1.686 176.521 174.900 -0.108 0.000 1.146 134 G CA 0.848 45.882 45.100 -0.111 0.000 0.769 134 G HN 0.484 nan 8.290 nan 0.000 0.547 135 K N 0.462 120.812 120.400 -0.082 0.000 2.031 135 K HA 0.178 4.495 4.320 -0.005 0.000 0.205 135 K C 2.995 179.564 176.600 -0.052 0.000 1.049 135 K CA 0.773 57.020 56.287 -0.066 0.000 0.939 135 K CB -0.223 32.249 32.500 -0.047 0.000 0.717 135 K HN 0.229 nan 8.250 nan 0.000 0.438 136 A N 1.348 124.141 122.820 -0.045 0.000 1.892 136 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 136 A C 1.853 179.413 177.584 -0.041 0.000 1.188 136 A CA 1.557 53.571 52.037 -0.038 0.000 0.631 136 A CB -0.491 18.487 19.000 -0.038 0.000 0.822 136 A HN 0.122 nan 8.150 nan 0.000 0.447 137 L N -1.171 120.023 121.223 -0.050 0.000 2.554 137 L HA 0.141 4.478 4.340 -0.005 0.000 0.226 137 L C 0.798 177.626 176.870 -0.069 0.000 1.137 137 L CA 0.734 55.542 54.840 -0.054 0.000 0.863 137 L CB -1.610 40.418 42.059 -0.052 0.000 0.985 137 L HN 0.429 nan 8.230 nan 0.000 0.451 141 L N 0.732 121.608 121.223 -0.578 0.000 2.042 141 L HA -0.102 4.235 4.340 -0.005 0.000 0.210 141 L C 2.607 179.122 176.870 -0.592 0.000 1.076 141 L CA 1.998 56.279 54.840 -0.933 0.000 0.749 141 L CB -1.348 39.780 42.059 -1.551 0.000 0.893 141 L HN 0.729 nan 8.230 nan 0.000 0.432 142 W N 0.409 121.731 121.300 0.037 0.000 2.350 142 W HA -0.247 4.410 4.660 -0.005 0.000 0.289 142 W C 2.059 178.597 176.519 0.032 0.000 1.215 142 W CA 1.199 58.578 57.345 0.056 0.000 1.236 142 W CB -0.885 28.517 29.460 -0.096 0.000 1.130 142 W HN 0.238 nan 8.180 nan 0.000 0.541 143 K N 0.712 120.582 120.400 -0.883 0.000 2.128 143 K HA -0.098 4.219 4.320 -0.005 0.000 0.202 143 K C 2.293 178.689 176.600 -0.339 0.000 1.050 143 K CA 0.751 56.571 56.287 -0.778 0.000 0.966 143 K CB -0.333 31.371 32.500 -1.326 0.000 0.759 143 K HN 0.048 nan 8.250 nan 0.000 0.454 144 L N 0.566 121.547 121.223 -0.402 0.000 2.131 144 L HA -0.115 4.222 4.340 -0.005 0.000 0.210 144 L C 1.263 178.114 176.870 -0.031 0.000 1.092 144 L CA 1.478 56.174 54.840 -0.239 0.000 0.759 144 L CB -0.344 41.514 42.059 -0.336 0.000 0.903 144 L HN 0.343 nan 8.230 nan 0.000 0.435 145 W N -0.530 120.716 121.300 -0.090 0.000 3.292 145 W HA 0.429 5.086 4.660 -0.005 0.000 0.263 145 W C 1.522 178.059 176.519 0.030 0.000 1.318 145 W CA 0.641 57.943 57.345 -0.073 0.000 1.663 145 W CB -0.503 28.883 29.460 -0.123 0.000 1.114 145 W HN 0.430 nan 8.180 nan 0.000 0.706 146 G N -1.558 107.388 108.800 0.243 0.000 3.611 146 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.217 146 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.217 146 G C 0.966 176.008 174.900 0.237 0.000 1.023 146 G CA -0.184 45.054 45.100 0.230 0.000 0.887 146 G HN 0.435 nan 8.290 nan 0.000 0.420 147 G N -0.052 108.922 108.800 0.289 0.000 2.283 147 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.280 147 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.280 147 G C 0.812 175.945 174.900 0.389 0.000 1.029 147 G CA 1.254 46.583 45.100 0.381 0.000 0.840 147 G HN 1.526 nan 8.290 nan 0.000 0.505 148 Y N 0.769 121.223 120.300 0.258 0.000 2.181 148 Y HA 0.015 4.562 4.550 -0.005 0.000 0.288 148 Y C 1.583 177.566 175.900 0.138 0.000 1.146 148 Y CA 2.304 60.509 58.100 0.175 0.000 1.164 148 Y CB 0.190 38.745 38.460 0.159 0.000 0.982 148 Y HN 0.801 nan 8.280 nan 0.000 0.515 149 R N -0.688 119.850 120.500 0.063 0.000 2.712 149 R HA 0.230 4.567 4.340 -0.005 0.000 0.272 149 R C -0.954 175.148 176.300 -0.331 0.000 1.032 149 R CA -0.199 55.803 56.100 -0.164 0.000 0.874 149 R CB 0.100 30.294 30.300 -0.177 0.000 1.256 149 R HN 0.145 nan 8.270 nan 0.000 0.468 150 N N 0.666 118.982 118.700 -0.639 0.000 2.291 150 N HA 0.028 4.765 4.740 -0.005 0.000 0.244 150 N C -1.011 174.114 175.510 -0.642 0.000 1.216 150 N CA -0.292 52.064 53.050 -1.157 0.000 0.879 150 N CB 0.681 38.086 38.487 -1.803 0.000 1.167 150 N HN 0.719 nan 8.380 nan 0.000 0.515 151 E N 1.196 121.177 120.200 -0.365 0.000 2.308 151 E HA 0.492 4.839 4.350 -0.005 0.000 0.275 151 E C -1.049 175.471 176.600 -0.133 0.000 0.890 151 E CA -0.832 55.432 56.400 -0.226 0.000 0.754 151 E CB 1.944 31.539 29.700 -0.175 0.000 1.207 151 E HN 0.252 nan 8.360 nan 0.000 0.426 152 L N -1.049 120.112 121.223 -0.103 0.000 2.622 152 L HA 0.759 5.096 4.340 -0.005 0.000 0.258 152 L C -2.908 173.925 176.870 -0.061 0.000 0.996 152 L CA -2.105 52.699 54.840 -0.060 0.000 0.858 152 L CB 2.388 44.419 42.059 -0.045 0.000 1.449 152 L HN 0.259 nan 8.230 nan 0.000 0.411 156 A N 3.316 125.911 122.820 -0.376 0.000 2.340 156 A HA 0.912 5.229 4.320 -0.005 0.000 0.331 156 A C -0.515 176.826 177.584 -0.406 0.000 1.140 156 A CA -0.715 51.069 52.037 -0.421 0.000 0.801 156 A CB 0.744 19.326 19.000 -0.697 0.000 1.234 156 A HN 0.722 nan 8.150 nan 0.000 0.469 157 I N 2.380 122.779 120.570 -0.285 0.000 2.352 157 I HA 0.508 4.675 4.170 -0.005 0.000 0.290 157 I C 0.936 176.960 176.117 -0.154 0.000 1.036 157 I CA 0.450 61.635 61.300 -0.192 0.000 1.336 157 I CB 0.999 38.910 38.000 -0.149 0.000 1.407 157 I HN 0.808 nan 8.210 nan 0.000 0.497 158 G N 2.846 111.481 108.800 -0.275 0.000 2.896 158 G HA2 0.528 4.485 3.960 -0.005 0.000 0.247 158 G HA3 0.528 4.485 3.960 -0.005 0.000 0.247 158 G C 0.302 174.819 174.900 -0.639 0.000 1.187 158 G CA -0.131 44.743 45.100 -0.377 0.000 0.837 158 G HN 0.846 nan 8.290 nan 0.000 0.559 159 G N -1.430 107.068 108.800 -0.503 0.000 2.160 159 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.244 159 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.244 159 G C 0.118 174.461 174.900 -0.928 0.000 1.022 159 G CA 0.464 44.897 45.100 -1.112 0.000 0.741 159 G HN 0.840 nan 8.290 nan 0.000 0.508 160 Y N -0.464 119.627 120.300 -0.349 0.000 2.712 160 Y HA 0.370 4.917 4.550 -0.005 0.000 0.333 160 Y C 1.374 177.133 175.900 -0.235 0.000 1.225 160 Y CA -0.400 57.553 58.100 -0.244 0.000 1.499 160 Y CB 0.117 38.529 38.460 -0.081 0.000 1.288 160 Y HN 0.272 nan 8.280 nan 0.000 0.575 161 Y N 0.507 120.858 120.300 0.084 0.000 2.426 161 Y HA 0.304 4.851 4.550 -0.005 0.000 0.344 161 Y C 1.518 177.445 175.900 0.046 0.000 1.256 161 Y CA 0.751 58.874 58.100 0.039 0.000 1.451 161 Y CB 0.429 38.910 38.460 0.035 0.000 1.342 161 Y HN 0.821 nan 8.280 nan 0.000 0.600 162 G N 0.173 109.111 108.800 0.230 0.000 2.179 162 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.260 162 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.260 162 G C -0.248 174.702 174.900 0.084 0.000 0.977 162 G CA 0.031 45.207 45.100 0.126 0.000 0.641 162 G HN 0.712 nan 8.290 nan 0.000 0.533 163 E N -1.518 118.731 120.200 0.083 0.000 2.613 163 E HA -0.168 4.179 4.350 -0.005 0.000 0.161 163 E C -0.909 175.711 176.600 0.032 0.000 1.664 163 E CA 1.175 57.605 56.400 0.050 0.000 0.661 163 E CB -1.297 28.429 29.700 0.043 0.000 1.098 163 E HN 0.578 nan 8.360 nan 0.000 0.364 164 P HA 0.013 nan 4.420 nan 0.000 0.224 164 P C 1.063 178.346 177.300 -0.029 0.000 1.159 164 P CA 0.439 63.542 63.100 0.004 0.000 0.824 164 P CB 0.392 32.095 31.700 0.005 0.000 0.833 165 L N -0.162 121.045 121.223 -0.027 0.000 2.978 165 L HA 0.498 4.835 4.340 -0.005 0.000 0.239 165 L C 0.856 177.675 176.870 -0.085 0.000 1.293 165 L CA -0.072 54.709 54.840 -0.098 0.000 1.085 165 L CB -0.393 41.579 42.059 -0.146 0.000 1.432 165 L HN 0.091 nan 8.230 nan 0.000 0.512 166 G N -0.354 108.418 108.800 -0.047 0.000 2.756 166 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.678 166 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.678 166 G C -0.192 174.698 174.900 -0.018 0.000 1.349 166 G CA -0.309 44.770 45.100 -0.034 0.000 0.847 166 G HN 0.193 nan 8.290 nan 0.000 0.548 167 S N -1.424 114.271 115.700 -0.008 0.000 2.572 167 S HA 0.223 4.690 4.470 -0.005 0.000 0.262 167 S C 2.244 176.844 174.600 -0.000 0.000 1.375 167 S CA 0.403 58.607 58.200 0.006 0.000 0.996 167 S CB 0.075 63.278 63.200 0.006 0.000 0.892 167 S HN 0.799 nan 8.310 nan 0.000 0.562 168 I N 1.960 122.546 120.570 0.027 0.000 2.163 168 I HA -0.207 3.960 4.170 -0.005 0.000 0.243 168 I C 2.614 178.689 176.117 -0.069 0.000 1.085 168 I CA 1.585 62.913 61.300 0.047 0.000 1.347 168 I CB -0.788 37.264 38.000 0.087 0.000 1.044 168 I HN 0.770 nan 8.210 nan 0.000 0.408 169 A N 0.675 123.430 122.820 -0.109 0.000 1.883 169 A HA -0.265 4.052 4.320 -0.005 0.000 0.217 169 A C 1.953 179.339 177.584 -0.330 0.000 1.186 169 A CA 2.267 54.156 52.037 -0.247 0.000 0.624 169 A CB -0.680 18.261 19.000 -0.097 0.000 0.822 169 A HN 0.360 nan 8.150 nan 0.000 0.444 170 D N -0.091 120.246 120.400 -0.105 0.000 2.123 170 D HA -0.086 4.551 4.640 -0.005 0.000 0.196 170 D C 1.249 177.465 176.300 -0.140 0.000 0.992 170 D CA 1.096 55.070 54.000 -0.043 0.000 0.833 170 D CB -0.356 40.429 40.800 -0.025 0.000 0.954 170 D HN 0.763 nan 8.370 nan 0.000 0.455 174 N N 1.274 119.957 118.700 -0.029 0.000 2.084 174 N HA -0.131 4.606 4.740 -0.005 0.000 0.190 174 N C 1.478 177.017 175.510 0.048 0.000 1.030 174 N CA 1.683 54.708 53.050 -0.042 0.000 0.849 174 N CB -0.240 38.167 38.487 -0.133 0.000 1.012 174 N HN 0.124 nan 8.380 nan 0.000 0.423 175 Y N 1.091 121.465 120.300 0.122 0.000 2.274 175 Y HA -0.037 4.510 4.550 -0.005 0.000 0.290 175 Y C 2.396 178.410 175.900 0.190 0.000 1.145 175 Y CA 0.918 59.127 58.100 0.182 0.000 1.203 175 Y CB -0.610 38.032 38.460 0.304 0.000 0.984 175 Y HN 0.300 nan 8.280 nan 0.000 0.533 176 Q N -0.128 119.819 119.800 0.245 0.000 2.083 176 Q HA -0.156 4.181 4.340 -0.005 0.000 0.198 176 Q C 1.903 177.984 176.000 0.135 0.000 0.969 176 Q CA 1.437 57.343 55.803 0.171 0.000 0.838 176 Q CB -0.187 28.543 28.738 -0.013 0.000 0.900 176 Q HN 0.576 nan 8.270 nan 0.000 0.436 177 E N 0.443 120.700 120.200 0.095 0.000 2.268 177 E HA -0.145 4.202 4.350 -0.005 0.000 0.195 177 E C 1.495 178.142 176.600 0.079 0.000 0.995 177 E CA 0.370 56.809 56.400 0.064 0.000 0.836 177 E CB 0.080 29.800 29.700 0.034 0.000 0.763 177 E HN 0.111 nan 8.360 nan 0.000 0.491 178 L N -0.307 120.984 121.223 0.114 0.000 2.552 178 L HA 0.122 4.459 4.340 -0.005 0.000 0.227 178 L C 1.352 178.323 176.870 0.169 0.000 1.146 178 L CA 1.452 56.362 54.840 0.117 0.000 0.858 178 L CB -0.130 42.001 42.059 0.120 0.000 0.969 178 L HN 0.246 nan 8.230 nan 0.000 0.451 179 G N -1.562 107.338 108.800 0.167 0.000 2.176 179 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.253 179 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.253 179 G C 0.238 175.239 174.900 0.168 0.000 0.979 179 G CA 0.198 45.392 45.100 0.156 0.000 0.641 179 G HN 0.142 nan 8.290 nan 0.000 0.530 180 L N 0.554 121.905 121.223 0.214 0.000 2.439 180 L HA 0.540 4.877 4.340 -0.005 0.000 0.269 180 L C 1.943 178.883 176.870 0.116 0.000 1.179 180 L CA 1.037 55.967 54.840 0.150 0.000 0.828 180 L CB 0.604 42.747 42.059 0.140 0.000 1.106 180 L HN 0.350 nan 8.230 nan 0.000 0.467 181 A N 2.121 124.910 122.820 -0.051 0.000 2.119 181 A HA 0.417 4.734 4.320 -0.005 0.000 0.216 181 A C 0.991 178.251 177.584 -0.539 0.000 1.152 181 A CA 1.095 53.044 52.037 -0.147 0.000 0.708 181 A CB -0.080 18.836 19.000 -0.140 0.000 0.805 181 A HN 0.911 nan 8.150 nan 0.000 0.460 182 G N -2.589 105.725 108.800 -0.811 0.000 2.348 182 G HA2 0.448 4.405 3.960 -0.005 0.000 0.296 182 G HA3 0.448 4.405 3.960 -0.005 0.000 0.296 182 G C -1.475 172.911 174.900 -0.856 0.000 1.258 182 G CA 0.278 44.440 45.100 -1.564 0.000 0.868 182 G HN 0.995 nan 8.290 nan 0.000 0.488 183 V N -0.388 119.172 119.914 -0.589 0.000 3.087 183 V HA 0.810 4.927 4.120 -0.005 0.000 0.306 183 V C -1.272 174.696 176.094 -0.210 0.000 1.187 183 V CA -0.890 61.247 62.300 -0.272 0.000 0.999 183 V CB 2.104 33.966 31.823 0.065 0.000 1.049 183 V HN 0.872 nan 8.190 nan 0.000 0.431 184 K N 5.048 125.344 120.400 -0.173 0.000 2.354 184 K HA 0.371 4.688 4.320 -0.005 0.000 0.257 184 K C -1.426 175.160 176.600 -0.022 0.000 1.062 184 K CA -0.493 55.727 56.287 -0.112 0.000 0.971 184 K CB 0.608 33.050 32.500 -0.096 0.000 1.305 184 K HN 0.600 nan 8.250 nan 0.000 0.449 185 F N 4.914 124.786 119.950 -0.130 0.000 2.444 185 F HA 0.181 4.705 4.527 -0.005 0.000 0.360 185 F C 0.266 175.996 175.800 -0.116 0.000 1.106 185 F CA -0.315 57.610 58.000 -0.124 0.000 1.170 185 F CB 0.558 39.501 39.000 -0.095 0.000 1.113 185 F HN 0.258 nan 8.300 nan 0.000 0.521 186 K N 5.932 126.014 120.400 -0.530 0.000 2.401 186 K HA 0.359 4.676 4.320 -0.005 0.000 0.278 186 K C -0.037 176.348 176.600 -0.359 0.000 1.018 186 K CA 0.033 56.097 56.287 -0.372 0.000 0.981 186 K CB 1.047 33.298 32.500 -0.414 0.000 0.933 186 K HN 0.562 nan 8.250 nan 0.000 0.477 187 V N -2.348 117.553 119.914 -0.021 0.000 3.109 187 V HA 0.788 4.905 4.120 -0.005 0.000 0.311 187 V C 0.768 176.973 176.094 0.185 0.000 1.389 187 V CA -0.156 62.248 62.300 0.173 0.000 1.034 187 V CB 0.940 32.932 31.823 0.282 0.000 1.105 187 V HN 0.790 nan 8.190 nan 0.000 0.477 188 G N -1.106 107.681 108.800 -0.023 0.000 2.176 188 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.253 188 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.253 188 G C 0.933 175.641 174.900 -0.322 0.000 0.979 188 G CA 0.695 45.320 45.100 -0.792 0.000 0.641 188 G HN 1.964 nan 8.290 nan 0.000 0.530 189 G N -0.672 108.143 108.800 0.025 0.000 2.709 189 G HA2 0.563 4.520 3.960 -0.005 0.000 0.208 189 G HA3 0.563 4.520 3.960 -0.005 0.000 0.208 189 G C 0.853 175.663 174.900 -0.151 0.000 1.129 189 G CA 0.719 45.675 45.100 -0.240 0.000 0.793 189 G HN 0.538 nan 8.290 nan 0.000 0.524 190 L N 0.278 121.549 121.223 0.080 0.000 2.464 190 L HA 0.492 4.829 4.340 -0.005 0.000 0.264 190 L C 1.045 178.065 176.870 0.249 0.000 1.062 190 L CA -0.956 53.959 54.840 0.125 0.000 0.935 190 L CB 1.237 43.387 42.059 0.152 0.000 1.603 190 L HN 0.152 nan 8.230 nan 0.000 0.528 191 S N -0.389 115.413 115.700 0.170 0.000 2.626 191 S HA 0.259 4.726 4.470 -0.005 0.000 0.257 191 S C 0.919 175.593 174.600 0.123 0.000 1.288 191 S CA 0.010 58.294 58.200 0.140 0.000 0.980 191 S CB 1.061 64.310 63.200 0.082 0.000 0.975 191 S HN 0.656 nan 8.310 nan 0.000 0.577 192 A N 0.921 123.757 122.820 0.027 0.000 1.898 192 A HA 0.206 4.523 4.320 -0.005 0.000 0.216 192 A C 2.422 180.014 177.584 0.014 0.000 1.181 192 A CA 1.725 53.741 52.037 -0.035 0.000 0.620 192 A CB -1.745 17.208 19.000 -0.078 0.000 0.819 192 A HN 1.299 nan 8.150 nan 0.000 0.442 193 A N -0.119 122.717 122.820 0.027 0.000 1.877 193 A HA -0.174 4.143 4.320 -0.005 0.000 0.216 193 A C 1.926 179.543 177.584 0.055 0.000 1.186 193 A CA 1.717 53.773 52.037 0.031 0.000 0.620 193 A CB -0.593 18.424 19.000 0.028 0.000 0.822 193 A HN 0.623 nan 8.150 nan 0.000 0.443 194 E N -0.204 120.044 120.200 0.080 0.000 2.038 194 E HA -0.196 4.151 4.350 -0.005 0.000 0.195 194 E C 1.562 178.250 176.600 0.146 0.000 1.000 194 E CA 1.298 57.763 56.400 0.109 0.000 0.803 194 E CB -0.209 29.565 29.700 0.123 0.000 0.750 194 E HN 0.501 nan 8.360 nan 0.000 0.448 195 D N 0.073 120.585 120.400 0.187 0.000 2.178 195 D HA -0.093 4.544 4.640 -0.005 0.000 0.202 195 D C 1.826 178.207 176.300 0.134 0.000 0.974 195 D CA 1.012 55.151 54.000 0.232 0.000 0.841 195 D CB -0.099 40.900 40.800 0.332 0.000 0.953 195 D HN 0.154 nan 8.370 nan 0.000 0.478 196 A N 1.071 123.933 122.820 0.070 0.000 1.902 196 A HA -0.048 4.269 4.320 -0.005 0.000 0.217 196 A C 2.322 179.909 177.584 0.005 0.000 1.181 196 A CA 1.959 54.004 52.037 0.012 0.000 0.623 196 A CB -0.543 18.455 19.000 -0.004 0.000 0.818 196 A HN 0.228 nan 8.150 nan 0.000 0.443 197 A N -0.274 122.564 122.820 0.031 0.000 1.969 197 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 197 A C 2.231 179.825 177.584 0.017 0.000 1.169 197 A CA 1.456 53.505 52.037 0.021 0.000 0.635 197 A CB -0.400 18.623 19.000 0.039 0.000 0.810 197 A HN 0.559 nan 8.150 nan 0.000 0.445 198 R N -0.509 120.030 120.500 0.065 0.000 2.075 198 R HA -0.029 4.308 4.340 -0.005 0.000 0.232 198 R C 1.890 178.114 176.300 -0.127 0.000 1.126 198 R CA 1.315 57.469 56.100 0.089 0.000 0.963 198 R CB -0.340 30.133 30.300 0.288 0.000 0.858 198 R HN 0.425 nan 8.270 nan 0.000 0.435 199 I N 0.740 121.217 120.570 -0.156 0.000 2.179 199 I HA -0.220 3.947 4.170 -0.005 0.000 0.242 199 I C 2.049 177.998 176.117 -0.280 0.000 1.088 199 I CA 1.659 62.746 61.300 -0.354 0.000 1.357 199 I CB -1.410 36.475 38.000 -0.193 0.000 1.051 199 I HN 0.169 nan 8.210 nan 0.000 0.409 200 T N 1.516 115.978 114.554 -0.154 0.000 2.720 200 T HA -0.132 4.214 4.350 -0.005 0.000 0.268 200 T C 2.037 176.663 174.700 -0.125 0.000 1.037 200 T CA 1.604 63.636 62.100 -0.114 0.000 1.144 200 T CB -0.322 68.507 68.868 -0.065 0.000 0.864 200 T HN 0.466 nan 8.240 nan 0.000 0.444 201 A N 1.161 123.907 122.820 -0.123 0.000 1.972 201 A HA 0.189 4.506 4.320 -0.005 0.000 0.219 201 A C 2.566 180.048 177.584 -0.169 0.000 1.169 201 A CA 1.720 53.691 52.037 -0.110 0.000 0.635 201 A CB -0.857 18.106 19.000 -0.063 0.000 0.810 201 A HN 0.517 nan 8.150 nan 0.000 0.446 202 A N -0.925 121.726 122.820 -0.281 0.000 1.930 202 A HA -0.040 4.277 4.320 -0.005 0.000 0.215 202 A C 2.256 179.712 177.584 -0.213 0.000 1.176 202 A CA 1.249 53.093 52.037 -0.322 0.000 0.632 202 A CB -0.401 18.212 19.000 -0.645 0.000 0.819 202 A HN 0.327 nan 8.150 nan 0.000 0.445 203 R N 0.014 120.403 120.500 -0.185 0.000 2.070 203 R HA -0.138 4.199 4.340 -0.005 0.000 0.233 203 R C 2.082 178.328 176.300 -0.089 0.000 1.137 203 R CA 1.932 57.967 56.100 -0.107 0.000 0.945 203 R CB -0.622 29.620 30.300 -0.097 0.000 0.845 203 R HN 0.578 nan 8.270 nan 0.000 0.430 204 E N 0.278 120.423 120.200 -0.091 0.000 2.118 204 E HA -0.101 4.246 4.350 -0.005 0.000 0.195 204 E C 1.612 178.171 176.600 -0.068 0.000 0.992 204 E CA 1.791 58.152 56.400 -0.065 0.000 0.804 204 E CB -0.220 29.447 29.700 -0.055 0.000 0.741 204 E HN 0.335 nan 8.360 nan 0.000 0.458 205 A N 0.159 122.909 122.820 -0.116 0.000 1.930 205 A HA 0.198 4.515 4.320 -0.005 0.000 0.215 205 A C 2.310 179.784 177.584 -0.184 0.000 1.176 205 A CA 1.514 53.459 52.037 -0.154 0.000 0.632 205 A CB -0.563 18.257 19.000 -0.301 0.000 0.819 205 A HN 0.341 nan 8.150 nan 0.000 0.445 206 A N -1.415 121.258 122.820 -0.244 0.000 2.072 206 A HA 0.469 4.786 4.320 -0.005 0.000 0.216 206 A C 1.488 178.967 177.584 -0.175 0.000 1.156 206 A CA 1.350 53.177 52.037 -0.350 0.000 0.701 206 A CB -0.875 17.784 19.000 -0.568 0.000 0.816 206 A HN 2.093 nan 8.150 nan 0.000 0.458 207 G N -0.858 107.898 108.800 -0.074 0.000 2.712 207 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.683 207 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.683 207 G C -0.159 174.754 174.900 0.022 0.000 1.320 207 G CA 0.030 45.118 45.100 -0.020 0.000 0.847 207 G HN 0.072 nan 8.290 nan 0.000 0.553 208 D N 0.499 120.915 120.400 0.026 0.000 2.144 208 D HA -0.003 4.634 4.640 -0.005 0.000 0.200 208 D C 1.366 177.705 176.300 0.064 0.000 0.978 208 D CA 1.711 55.733 54.000 0.035 0.000 0.833 208 D CB -0.111 40.701 40.800 0.020 0.000 0.961 208 D HN 0.676 nan 8.370 nan 0.000 0.470 209 D N 0.135 120.583 120.400 0.080 0.000 2.563 209 D HA 0.149 4.786 4.640 -0.005 0.000 0.222 209 D C -0.612 175.816 176.300 0.213 0.000 1.145 209 D CA -0.427 53.633 54.000 0.100 0.000 1.001 209 D CB -0.301 40.542 40.800 0.073 0.000 1.049 209 D HN -0.058 nan 8.370 nan 0.000 0.515 210 F N 1.419 121.350 119.950 -0.031 0.000 2.683 210 F HA 0.292 4.816 4.527 -0.005 0.000 0.333 210 F C -1.144 174.616 175.800 -0.067 0.000 1.160 210 F CA -1.074 56.904 58.000 -0.037 0.000 1.099 210 F CB 1.040 40.023 39.000 -0.028 0.000 1.344 210 F HN 0.054 nan 8.300 nan 0.000 0.534 211 I N 6.498 126.799 120.570 -0.448 0.000 2.556 211 I HA 0.179 4.346 4.170 -0.005 0.000 0.284 211 I C -0.397 175.463 176.117 -0.429 0.000 1.114 211 I CA 0.085 61.155 61.300 -0.385 0.000 1.418 211 I CB 0.392 38.150 38.000 -0.403 0.000 1.394 211 I HN 0.272 nan 8.210 nan 0.000 0.552 212 I N 6.611 127.018 120.570 -0.270 0.000 2.448 212 I HA 0.258 4.425 4.170 -0.005 0.000 0.281 212 I C -0.214 175.748 176.117 -0.259 0.000 1.027 212 I CA -0.179 60.991 61.300 -0.218 0.000 1.111 212 I CB 1.085 39.014 38.000 -0.118 0.000 1.236 212 I HN 0.583 nan 8.210 nan 0.000 0.452 213 C N 6.789 125.891 119.300 -0.329 0.000 2.399 213 C HA 0.747 5.204 4.460 -0.005 0.000 0.348 213 C C 0.455 175.374 174.990 -0.118 0.000 1.183 213 C CA -0.651 58.131 59.018 -0.394 0.000 2.023 213 C CB 1.776 29.017 27.740 -0.831 0.000 2.361 213 C HN 0.724 nan 8.230 nan 0.000 0.521 214 I N -0.396 120.184 120.570 0.016 0.000 2.689 214 I HA 0.724 4.891 4.170 -0.005 0.000 0.299 214 I C -1.409 174.876 176.117 0.279 0.000 1.059 214 I CA -0.143 61.229 61.300 0.119 0.000 1.055 214 I CB 2.035 40.031 38.000 -0.006 0.000 1.243 214 I HN 0.411 nan 8.210 nan 0.000 0.425 215 D N 4.007 124.557 120.400 0.249 0.000 2.686 215 D HA 0.554 5.191 4.640 -0.005 0.000 0.249 215 D C 0.107 176.553 176.300 0.244 0.000 1.260 215 D CA -0.431 53.741 54.000 0.287 0.000 0.910 215 D CB 2.368 43.292 40.800 0.207 0.000 1.323 215 D HN 0.757 nan 8.370 nan 0.000 0.561 216 A N 3.648 126.656 122.820 0.314 0.000 2.275 216 A HA 0.102 4.419 4.320 -0.005 0.000 0.212 216 A C 0.796 178.415 177.584 0.057 0.000 1.201 216 A CA -0.113 52.022 52.037 0.163 0.000 0.843 216 A CB -0.289 18.844 19.000 0.222 0.000 0.873 216 A HN 0.697 nan 8.150 nan 0.000 0.492 217 N N 0.635 119.391 118.700 0.093 0.000 2.699 217 N HA -0.233 4.504 4.740 -0.005 0.000 0.256 217 N C -0.380 175.157 175.510 0.045 0.000 0.993 217 N CA 1.288 54.378 53.050 0.065 0.000 0.759 217 N CB -1.449 37.084 38.487 0.077 0.000 0.906 217 N HN 0.790 nan 8.380 nan 0.000 0.541 218 Q N -4.091 115.730 119.800 0.034 0.000 2.481 218 Q HA -0.245 4.092 4.340 -0.005 0.000 0.258 218 Q C 1.247 177.267 176.000 0.034 0.000 0.961 218 Q CA 1.114 56.942 55.803 0.042 0.000 1.121 218 Q CB -1.916 26.883 28.738 0.102 0.000 1.503 218 Q HN 0.668 nan 8.270 nan 0.000 0.544 219 G N -1.136 107.633 108.800 -0.051 0.000 2.623 219 G HA2 0.043 4.000 3.960 -0.005 0.000 0.214 219 G HA3 0.043 4.000 3.960 -0.005 0.000 0.214 219 G C 0.138 174.982 174.900 -0.094 0.000 1.138 219 G CA 0.333 45.363 45.100 -0.116 0.000 0.794 219 G HN 0.241 nan 8.290 nan 0.000 0.535 220 Y N -0.121 120.238 120.300 0.097 0.000 2.519 220 Y HA 0.557 5.104 4.550 -0.005 0.000 0.324 220 Y C 0.664 176.586 175.900 0.037 0.000 1.214 220 Y CA -1.216 56.934 58.100 0.083 0.000 1.260 220 Y CB 1.108 39.640 38.460 0.120 0.000 1.311 220 Y HN -0.255 nan 8.280 nan 0.000 0.505 221 K N 1.595 122.137 120.400 0.238 0.000 2.098 221 K HA 0.247 4.564 4.320 -0.005 0.000 0.261 221 K C -1.927 174.720 176.600 0.080 0.000 0.987 221 K CA -1.657 54.697 56.287 0.113 0.000 0.916 221 K CB 1.075 33.630 32.500 0.092 0.000 1.039 221 K HN 0.280 nan 8.250 nan 0.000 0.455 222 P HA -0.310 nan 4.420 nan 0.000 0.216 222 P C 0.908 178.209 177.300 0.001 0.000 1.167 222 P CA 1.831 64.928 63.100 -0.005 0.000 0.914 222 P CB 0.137 31.823 31.700 -0.023 0.000 0.793 223 A N -1.073 121.751 122.820 0.006 0.000 1.940 223 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 223 A C 2.331 179.904 177.584 -0.018 0.000 1.176 223 A CA 2.063 54.101 52.037 0.001 0.000 0.631 223 A CB -1.704 17.301 19.000 0.007 0.000 0.814 223 A HN 0.079 nan 8.150 nan 0.000 0.446 224 V N -0.433 119.464 119.914 -0.029 0.000 2.323 224 V HA -0.180 3.937 4.120 -0.005 0.000 0.244 224 V C 3.040 178.990 176.094 -0.241 0.000 1.041 224 V CA 1.760 63.990 62.300 -0.117 0.000 1.025 224 V CB -1.236 30.535 31.823 -0.087 0.000 0.656 224 V HN 0.609 nan 8.190 nan 0.000 0.451 225 A N -0.076 122.648 122.820 -0.160 0.000 1.908 225 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 225 A C 2.405 180.050 177.584 0.101 0.000 1.181 225 A CA 2.148 54.176 52.037 -0.015 0.000 0.627 225 A CB -0.730 18.314 19.000 0.072 0.000 0.818 225 A HN 0.323 nan 8.150 nan 0.000 0.445 226 V N 0.675 120.612 119.914 0.039 0.000 2.295 226 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 226 V C 2.472 178.583 176.094 0.028 0.000 1.049 226 V CA 2.379 64.710 62.300 0.051 0.000 1.024 226 V CB -0.757 31.081 31.823 0.026 0.000 0.648 226 V HN 0.675 nan 8.190 nan 0.000 0.447 227 D N 0.043 120.435 120.400 -0.013 0.000 2.116 227 D HA -0.194 4.443 4.640 -0.005 0.000 0.193 227 D C 2.055 178.334 176.300 -0.036 0.000 0.998 227 D CA 1.681 55.666 54.000 -0.026 0.000 0.836 227 D CB -0.195 40.578 40.800 -0.044 0.000 0.951 227 D HN 0.306 nan 8.370 nan 0.000 0.449 228 L N 0.454 121.631 121.223 -0.076 0.000 2.017 228 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 228 L C 2.519 179.355 176.870 -0.058 0.000 1.073 228 L CA 2.210 56.993 54.840 -0.094 0.000 0.745 228 L CB -1.304 40.642 42.059 -0.188 0.000 0.894 228 L HN 0.006 nan 8.230 nan 0.000 0.432 229 S N -0.675 115.039 115.700 0.023 0.000 2.365 229 S HA -0.256 4.211 4.470 -0.005 0.000 0.225 229 S C 2.197 176.814 174.600 0.029 0.000 1.039 229 S CA 1.691 59.928 58.200 0.061 0.000 1.033 229 S CB -0.255 63.068 63.200 0.205 0.000 0.887 229 S HN 0.549 nan 8.310 nan 0.000 0.447 230 R N 0.114 120.631 120.500 0.028 0.000 2.092 230 R HA 0.064 4.401 4.340 -0.005 0.000 0.231 230 R C 2.714 179.015 176.300 0.001 0.000 1.119 230 R CA 1.354 57.465 56.100 0.019 0.000 0.970 230 R CB -0.248 30.064 30.300 0.019 0.000 0.864 230 R HN 0.390 nan 8.270 nan 0.000 0.440 231 R N 0.869 121.362 120.500 -0.012 0.000 2.096 231 R HA -0.065 4.272 4.340 -0.005 0.000 0.235 231 R C 2.072 178.356 176.300 -0.026 0.000 1.127 231 R CA 1.313 57.402 56.100 -0.018 0.000 0.968 231 R CB -0.256 30.030 30.300 -0.024 0.000 0.861 231 R HN 0.368 nan 8.270 nan 0.000 0.440 232 I N -2.871 117.675 120.570 -0.039 0.000 3.855 232 I HA 0.301 4.468 4.170 -0.005 0.000 0.327 232 I C 1.594 177.691 176.117 -0.032 0.000 1.359 232 I CA 0.039 61.309 61.300 -0.050 0.000 1.142 232 I CB 0.213 38.161 38.000 -0.087 0.000 1.041 232 I HN -0.101 nan 8.210 nan 0.000 0.403 233 A N 1.622 124.434 122.820 -0.013 0.000 1.986 233 A HA -0.199 4.118 4.320 -0.005 0.000 0.220 233 A C 1.628 179.211 177.584 -0.002 0.000 1.171 233 A CA 1.950 53.988 52.037 0.002 0.000 0.640 233 A CB -0.436 18.571 19.000 0.011 0.000 0.811 233 A HN 0.547 nan 8.150 nan 0.000 0.451 234 D N -0.978 119.416 120.400 -0.010 0.000 2.340 234 D HA 0.156 4.793 4.640 -0.005 0.000 0.217 234 D C 0.476 176.765 176.300 -0.018 0.000 1.081 234 D CA 0.022 54.016 54.000 -0.010 0.000 0.842 234 D CB 0.523 41.318 40.800 -0.008 0.000 0.934 234 D HN 0.225 nan 8.370 nan 0.000 0.511 235 L N 0.580 121.786 121.223 -0.029 0.000 2.592 235 L HA 0.130 4.467 4.340 -0.005 0.000 0.227 235 L C 0.639 177.486 176.870 -0.038 0.000 1.127 235 L CA 0.064 54.880 54.840 -0.041 0.000 0.884 235 L CB -1.302 40.718 42.059 -0.065 0.000 1.065 235 L HN 0.142 nan 8.230 nan 0.000 0.457 236 N N 0.864 119.550 118.700 -0.024 0.000 2.696 236 N HA -0.222 4.515 4.740 -0.005 0.000 0.256 236 N C -0.360 175.129 175.510 -0.036 0.000 1.031 236 N CA -0.219 52.820 53.050 -0.019 0.000 0.730 236 N CB -0.333 38.145 38.487 -0.015 0.000 0.894 236 N HN -0.002 nan 8.380 nan 0.000 0.544 237 I N 1.827 122.376 120.570 -0.036 0.000 2.471 237 I HA 0.073 4.240 4.170 -0.005 0.000 0.286 237 I C 1.666 177.767 176.117 -0.028 0.000 1.079 237 I CA -0.108 61.158 61.300 -0.055 0.000 1.398 237 I CB 1.229 39.195 38.000 -0.057 0.000 1.403 237 I HN 0.310 nan 8.210 nan 0.000 0.530 238 R N 6.573 127.013 120.500 -0.099 0.000 2.080 238 R HA -0.109 4.228 4.340 -0.005 0.000 0.236 238 R C -0.630 175.744 176.300 0.124 0.000 1.137 238 R CA 1.746 57.794 56.100 -0.087 0.000 0.943 238 R CB 0.009 30.107 30.300 -0.337 0.000 0.846 238 R HN 0.728 nan 8.270 nan 0.000 0.431 239 W N -3.236 118.092 121.300 0.047 0.000 3.059 239 W HA 0.354 5.011 4.660 -0.005 0.000 0.329 239 W C -1.859 174.765 176.519 0.176 0.000 1.246 239 W CA -2.087 55.317 57.345 0.098 0.000 1.190 239 W CB 0.027 29.534 29.460 0.077 0.000 1.423 239 W HN -0.118 nan 8.180 nan 0.000 0.571 240 F N 3.121 123.324 119.950 0.422 0.000 2.347 240 F HA 0.396 4.920 4.527 -0.005 0.000 0.366 240 F C 0.118 176.079 175.800 0.268 0.000 1.107 240 F CA -0.864 57.313 58.000 0.296 0.000 1.058 240 F CB 0.877 39.983 39.000 0.176 0.000 1.236 240 F HN 0.611 nan 8.300 nan 0.000 0.456 241 E N 5.559 126.156 120.200 0.661 0.000 2.259 241 E HA 0.077 4.424 4.350 -0.005 0.000 0.281 241 E C -0.328 176.360 176.600 0.147 0.000 1.027 241 E CA -0.268 56.314 56.400 0.304 0.000 0.838 241 E CB 0.696 30.631 29.700 0.392 0.000 1.066 241 E HN 0.655 nan 8.360 nan 0.000 0.401 242 E N 3.727 123.916 120.200 -0.017 0.000 2.131 242 E HA -0.192 4.155 4.350 -0.005 0.000 0.166 242 E C -1.834 174.710 176.600 -0.093 0.000 1.514 242 E CA 0.046 56.409 56.400 -0.062 0.000 0.646 242 E CB -0.365 29.332 29.700 -0.005 0.000 1.051 242 E HN 0.551 nan 8.360 nan 0.000 0.315 243 P HA -0.101 nan 4.420 nan 0.000 0.219 243 P C 0.804 178.068 177.300 -0.060 0.000 1.150 243 P CA 1.236 64.082 63.100 -0.423 0.000 0.814 243 P CB 0.142 31.113 31.700 -1.216 0.000 0.787 244 V N -3.801 116.057 119.914 -0.095 0.000 3.103 244 V HA 0.490 4.607 4.120 -0.005 0.000 0.318 244 V C 0.064 176.133 176.094 -0.041 0.000 1.114 244 V CA -1.554 60.724 62.300 -0.038 0.000 1.020 244 V CB 1.196 32.960 31.823 -0.098 0.000 1.085 244 V HN -0.173 nan 8.190 nan 0.000 0.446 245 E N 2.122 122.291 120.200 -0.051 0.000 2.437 245 E HA -0.039 4.308 4.350 -0.005 0.000 0.263 245 E C 0.891 177.383 176.600 -0.179 0.000 1.030 245 E CA 0.635 57.007 56.400 -0.046 0.000 0.934 245 E CB 0.508 30.188 29.700 -0.033 0.000 0.943 245 E HN 0.905 nan 8.360 nan 0.000 0.444 246 W N 4.615 125.866 121.300 -0.081 0.000 2.338 246 W HA -0.303 4.354 4.660 -0.005 0.000 0.304 246 W C 1.581 178.032 176.519 -0.114 0.000 1.212 246 W CA 1.835 59.131 57.345 -0.081 0.000 1.264 246 W CB -1.132 28.326 29.460 -0.004 0.000 1.142 246 W HN 0.840 nan 8.180 nan 0.000 0.512 247 H N 0.388 118.848 119.070 -1.017 0.000 2.319 247 H HA -0.165 4.388 4.556 -0.005 0.000 0.297 247 H C 1.622 176.747 175.328 -0.339 0.000 1.097 247 H CA 1.952 57.457 56.048 -0.904 0.000 1.285 247 H CB -1.217 27.873 29.762 -1.121 0.000 1.368 247 H HN 0.261 nan 8.280 nan 0.000 0.495 248 N N 0.528 118.838 118.700 -0.650 0.000 2.401 248 N HA -0.044 4.693 4.740 -0.005 0.000 0.264 248 N C 0.400 175.742 175.510 -0.280 0.000 1.238 248 N CA 0.443 53.302 53.050 -0.319 0.000 0.889 248 N CB 0.233 38.576 38.487 -0.240 0.000 1.196 248 N HN 0.493 nan 8.380 nan 0.000 0.511 249 D N 1.254 121.501 120.400 -0.254 0.000 2.158 249 D HA -0.260 4.377 4.640 -0.005 0.000 0.197 249 D C 1.354 177.561 176.300 -0.155 0.000 0.995 249 D CA 1.392 55.282 54.000 -0.184 0.000 0.846 249 D CB -0.005 40.730 40.800 -0.110 0.000 0.941 249 D HN 0.278 nan 8.370 nan 0.000 0.456 250 K N 0.636 120.958 120.400 -0.130 0.000 1.991 250 K HA -0.119 4.198 4.320 -0.005 0.000 0.212 250 K C 2.591 179.110 176.600 -0.135 0.000 1.049 250 K CA 1.207 57.418 56.287 -0.127 0.000 0.932 250 K CB -0.370 32.069 32.500 -0.102 0.000 0.717 250 K HN 0.219 nan 8.250 nan 0.000 0.441 251 R N 1.093 121.524 120.500 -0.116 0.000 2.090 251 R HA 0.032 4.369 4.340 -0.005 0.000 0.228 251 R C 1.511 177.740 176.300 -0.119 0.000 1.110 251 R CA 0.322 56.361 56.100 -0.102 0.000 0.973 251 R CB -0.126 30.132 30.300 -0.071 0.000 0.869 251 R HN 0.062 nan 8.270 nan 0.000 0.440 255 D N 1.166 121.426 120.400 -0.234 0.000 2.178 255 D HA -0.034 4.603 4.640 -0.005 0.000 0.202 255 D C 1.780 178.024 176.300 -0.092 0.000 0.974 255 D CA 1.277 55.211 54.000 -0.110 0.000 0.841 255 D CB 0.167 40.940 40.800 -0.045 0.000 0.953 255 D HN 0.098 nan 8.370 nan 0.000 0.478 256 V N 0.798 120.636 119.914 -0.127 0.000 2.427 256 V HA -0.191 3.926 4.120 -0.005 0.000 0.248 256 V C 2.521 178.578 176.094 -0.061 0.000 1.051 256 V CA 1.332 63.584 62.300 -0.080 0.000 1.048 256 V CB -0.358 31.379 31.823 -0.144 0.000 0.666 256 V HN 0.115 nan 8.190 nan 0.000 0.456 257 R N -0.986 119.412 120.500 -0.172 0.000 2.081 257 R HA -0.176 4.161 4.340 -0.005 0.000 0.235 257 R C 2.257 178.549 176.300 -0.013 0.000 1.131 257 R CA 1.949 57.949 56.100 -0.166 0.000 0.960 257 R CB -0.180 29.886 30.300 -0.390 0.000 0.856 257 R HN 0.525 nan 8.270 nan 0.000 0.436 258 Y N -0.188 120.116 120.300 0.006 0.000 2.397 258 Y HA 0.116 4.665 4.550 -0.003 0.000 0.292 258 Y C 1.979 177.887 175.900 0.014 0.000 1.115 258 Y CA 0.429 58.534 58.100 0.009 0.000 1.208 258 Y CB -0.188 38.272 38.460 0.000 0.000 1.046 258 Y HN 0.119 nan 8.280 nan 0.000 0.552 259 Q N -0.360 119.532 119.800 0.154 0.000 2.354 259 Q HA 0.151 4.488 4.340 -0.005 0.000 0.203 259 Q C 1.485 177.533 176.000 0.080 0.000 0.933 259 Q CA 0.453 56.314 55.803 0.097 0.000 0.901 259 Q CB 0.152 28.929 28.738 0.065 0.000 1.007 259 Q HN 0.391 nan 8.270 nan 0.000 0.495 260 G N -0.410 108.441 108.800 0.086 0.000 2.509 260 G HA2 0.188 4.145 3.960 -0.005 0.000 0.269 260 G HA3 0.188 4.145 3.960 -0.005 0.000 0.269 260 G C 0.250 175.207 174.900 0.096 0.000 1.416 260 G CA -0.330 44.826 45.100 0.094 0.000 1.052 260 G HN 0.092 nan 8.290 nan 0.000 0.542 261 S N -1.441 114.320 115.700 0.101 0.000 2.847 261 S HA 0.314 4.781 4.470 -0.005 0.000 0.254 261 S C -0.186 174.472 174.600 0.097 0.000 1.039 261 S CA -0.014 58.237 58.200 0.085 0.000 1.113 261 S CB 0.646 63.881 63.200 0.058 0.000 1.092 261 S HN 0.806 nan 8.310 nan 0.000 0.620 262 V N 2.333 122.328 119.914 0.136 0.000 2.876 262 V HA 0.670 4.787 4.120 -0.005 0.000 0.312 262 V C -2.947 173.259 176.094 0.186 0.000 1.085 262 V CA -2.473 59.919 62.300 0.153 0.000 0.945 262 V CB 2.049 33.962 31.823 0.150 0.000 1.017 262 V HN -0.059 nan 8.190 nan 0.000 0.428 263 P HA 0.151 nan 4.420 nan 0.000 0.267 263 P C -0.733 176.684 177.300 0.195 0.000 1.200 263 P CA 0.250 63.451 63.100 0.168 0.000 0.772 263 P CB 0.751 32.564 31.700 0.188 0.000 0.855 264 V N 2.728 122.683 119.914 0.068 0.000 2.513 264 V HA 0.341 4.458 4.120 -0.005 0.000 0.299 264 V C 0.405 176.414 176.094 -0.141 0.000 1.035 264 V CA -0.424 61.874 62.300 -0.003 0.000 0.889 264 V CB 1.903 33.663 31.823 -0.104 0.000 0.988 264 V HN 0.811 nan 8.190 nan 0.000 0.440 265 C N 4.520 123.684 119.300 -0.226 0.000 2.507 265 C HA 1.009 5.466 4.460 -0.005 0.000 0.319 265 C C 0.101 174.920 174.990 -0.284 0.000 1.208 265 C CA 0.374 59.115 59.018 -0.461 0.000 1.619 265 C CB 0.360 27.404 27.740 -1.160 0.000 2.230 265 C HN 1.309 nan 8.230 nan 0.000 0.492 266 A N 2.869 125.534 122.820 -0.259 0.000 2.511 266 A HA 0.865 5.182 4.320 -0.005 0.000 0.293 266 A C 0.251 177.758 177.584 -0.127 0.000 1.098 266 A CA 0.207 52.149 52.037 -0.159 0.000 0.643 266 A CB 0.227 19.141 19.000 -0.144 0.000 1.302 266 A HN 2.454 nan 8.150 nan 0.000 0.446 267 G N -1.049 107.715 108.800 -0.060 0.000 2.705 267 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.193 267 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.193 267 G C 1.191 176.178 174.900 0.145 0.000 1.015 267 G CA 1.193 46.301 45.100 0.013 0.000 0.743 267 G HN 1.390 nan 8.290 nan 0.000 0.476 268 Q N 0.658 120.507 119.800 0.082 0.000 2.197 268 Q HA -0.119 4.218 4.340 -0.005 0.000 0.207 268 Q C 1.826 177.939 176.000 0.187 0.000 0.984 268 Q CA 2.424 58.285 55.803 0.097 0.000 0.869 268 Q CB -0.381 28.319 28.738 -0.063 0.000 0.906 268 Q HN 0.454 nan 8.270 nan 0.000 0.426 269 T N 0.892 115.490 114.554 0.074 0.000 3.107 269 T HA 0.101 4.448 4.350 -0.005 0.000 0.249 269 T C -0.205 174.343 174.700 -0.254 0.000 1.096 269 T CA -0.067 62.016 62.100 -0.028 0.000 1.012 269 T CB 0.198 69.040 68.868 -0.044 0.000 0.977 269 T HN 0.237 nan 8.240 nan 0.000 0.527 270 E N 0.769 120.914 120.200 -0.092 0.000 2.349 270 E HA 0.239 4.586 4.350 -0.005 0.000 0.265 270 E C 0.090 176.680 176.600 -0.017 0.000 1.064 270 E CA -0.340 56.002 56.400 -0.097 0.000 0.886 270 E CB 0.627 30.344 29.700 0.029 0.000 1.036 270 E HN 0.168 nan 8.360 nan 0.000 0.413 271 F N 0.011 120.018 119.950 0.095 0.000 2.473 271 F HA -0.019 4.505 4.527 -0.005 0.000 0.294 271 F C 1.374 177.344 175.800 0.284 0.000 1.103 271 F CA 0.162 58.212 58.000 0.085 0.000 1.442 271 F CB 0.196 39.200 39.000 0.008 0.000 1.097 271 F HN 0.283 nan 8.300 nan 0.000 0.547 272 S N -1.809 114.160 115.700 0.450 0.000 2.705 272 S HA 0.713 5.180 4.470 -0.005 0.000 0.280 272 S C 0.699 175.243 174.600 -0.094 0.000 1.174 272 S CA -0.356 58.054 58.200 0.350 0.000 0.823 272 S CB 1.133 64.516 63.200 0.305 0.000 1.162 272 S HN -0.026 nan 8.310 nan 0.000 0.487 273 A N 1.178 123.896 122.820 -0.170 0.000 1.969 273 A HA 0.085 4.402 4.320 -0.005 0.000 0.218 273 A C 2.112 179.555 177.584 -0.235 0.000 1.169 273 A CA 1.962 53.771 52.037 -0.380 0.000 0.635 273 A CB -1.498 17.352 19.000 -0.250 0.000 0.810 273 A HN 0.821 nan 8.150 nan 0.000 0.445 274 S N -0.255 115.391 115.700 -0.090 0.000 2.368 274 S HA -0.083 4.384 4.470 -0.005 0.000 0.225 274 S C 2.045 176.601 174.600 -0.073 0.000 1.030 274 S CA 1.176 59.346 58.200 -0.051 0.000 0.999 274 S CB -0.602 62.610 63.200 0.020 0.000 0.844 274 S HN 0.764 nan 8.310 nan 0.000 0.459 275 G N 0.289 109.053 108.800 -0.060 0.000 2.402 275 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.216 275 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.216 275 G C 1.551 176.358 174.900 -0.156 0.000 1.162 275 G CA 1.031 46.091 45.100 -0.066 0.000 0.777 275 G HN 0.565 nan 8.290 nan 0.000 0.539 276 C N 0.090 119.231 119.300 -0.265 0.000 2.440 276 C HA 0.080 4.537 4.460 -0.005 0.000 0.278 276 C C 2.825 177.627 174.990 -0.313 0.000 1.295 276 C CA 0.707 59.521 59.018 -0.339 0.000 1.738 276 C CB -0.615 26.790 27.740 -0.559 0.000 1.987 276 C HN 0.440 nan 8.230 nan 0.000 0.492 277 R N 1.407 121.747 120.500 -0.267 0.000 2.096 277 R HA -0.123 4.214 4.340 -0.005 0.000 0.235 277 R C 1.457 177.610 176.300 -0.244 0.000 1.127 277 R CA 1.869 57.824 56.100 -0.241 0.000 0.968 277 R CB -0.827 29.406 30.300 -0.112 0.000 0.861 277 R HN 0.465 nan 8.270 nan 0.000 0.440 278 D N 0.738 121.037 120.400 -0.168 0.000 2.144 278 D HA -0.099 4.538 4.640 -0.005 0.000 0.199 278 D C 1.005 177.200 176.300 -0.175 0.000 0.984 278 D CA 0.467 54.388 54.000 -0.132 0.000 0.834 278 D CB -0.111 40.640 40.800 -0.083 0.000 0.955 278 D HN 0.061 nan 8.370 nan 0.000 0.465 282 T N -0.179 114.320 114.554 -0.091 0.000 2.995 282 T HA 0.242 4.589 4.350 -0.005 0.000 0.269 282 T C 1.373 176.050 174.700 -0.039 0.000 1.091 282 T CA 1.300 63.365 62.100 -0.057 0.000 1.128 282 T CB -0.163 68.652 68.868 -0.089 0.000 0.891 282 T HN 0.606 nan 8.240 nan 0.000 0.492 283 G N 0.612 109.371 108.800 -0.070 0.000 2.142 283 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.225 283 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.225 283 G C 0.793 175.594 174.900 -0.164 0.000 1.015 283 G CA 0.269 45.352 45.100 -0.029 0.000 0.716 283 G HN 0.657 nan 8.290 nan 0.000 0.508 284 A N -0.664 122.042 122.820 -0.190 0.000 2.016 284 A HA 0.617 4.934 4.320 -0.005 0.000 0.217 284 A C 1.354 178.805 177.584 -0.221 0.000 1.162 284 A CA 1.504 53.404 52.037 -0.228 0.000 0.662 284 A CB -0.134 18.748 19.000 -0.196 0.000 0.812 284 A HN 1.636 nan 8.150 nan 0.000 0.450 285 I N -5.931 114.523 120.570 -0.194 0.000 2.892 285 I HA 0.519 4.686 4.170 -0.005 0.000 0.306 285 I C -0.659 175.380 176.117 -0.131 0.000 1.078 285 I CA -0.807 60.386 61.300 -0.179 0.000 1.032 285 I CB 1.843 39.718 38.000 -0.209 0.000 1.229 285 I HN -0.138 nan 8.210 nan 0.000 0.435 286 D N 1.979 122.309 120.400 -0.118 0.000 2.431 286 D HA 0.211 4.848 4.640 -0.005 0.000 0.227 286 D C 0.043 176.277 176.300 -0.110 0.000 1.030 286 D CA 1.052 55.014 54.000 -0.063 0.000 0.897 286 D CB 1.705 42.503 40.800 -0.004 0.000 1.058 286 D HN 0.305 nan 8.370 nan 0.000 0.500 287 V N 1.015 120.795 119.914 -0.223 0.000 2.760 287 V HA 0.244 4.361 4.120 -0.005 0.000 0.309 287 V C -0.606 175.276 176.094 -0.354 0.000 1.077 287 V CA -1.016 61.088 62.300 -0.327 0.000 0.910 287 V CB 2.640 34.097 31.823 -0.610 0.000 1.008 287 V HN 0.118 nan 8.190 nan 0.000 0.424 288 C N 5.298 124.429 119.300 -0.282 0.000 2.264 288 C HA 0.550 5.007 4.460 -0.005 0.000 0.324 288 C C 0.794 175.690 174.990 -0.157 0.000 1.267 288 C CA -0.544 58.334 59.018 -0.233 0.000 1.618 288 C CB 0.052 27.644 27.740 -0.246 0.000 2.278 288 C HN 0.986 nan 8.230 nan 0.000 0.499 289 N N 4.536 123.175 118.700 -0.102 0.000 2.453 289 N HA 0.067 4.804 4.740 -0.005 0.000 0.270 289 N C -0.309 175.279 175.510 0.130 0.000 1.195 289 N CA -0.577 52.489 53.050 0.025 0.000 0.902 289 N CB -0.324 38.153 38.487 -0.017 0.000 1.186 289 N HN 0.598 nan 8.380 nan 0.000 0.510 290 F N 2.142 122.069 119.950 -0.038 0.000 2.604 290 F HA -0.050 4.475 4.527 -0.004 0.000 0.390 290 F C 0.447 176.246 175.800 -0.002 0.000 1.053 290 F CA 0.091 58.090 58.000 -0.001 0.000 1.256 290 F CB 0.421 39.373 39.000 -0.080 0.000 0.996 290 F HN 0.127 nan 8.300 nan 0.000 0.564 291 D N 4.459 124.681 120.400 -0.297 0.000 2.428 291 D HA 0.089 4.726 4.640 -0.005 0.000 0.221 291 D C 1.000 177.088 176.300 -0.354 0.000 1.123 291 D CA 0.198 53.977 54.000 -0.368 0.000 0.869 291 D CB 1.410 42.246 40.800 0.060 0.000 1.032 291 D HN 0.630 nan 8.370 nan 0.000 0.506 292 S N 2.737 118.297 115.700 -0.233 0.000 2.368 292 S HA -0.246 4.221 4.470 -0.005 0.000 0.226 292 S C 1.894 176.548 174.600 0.090 0.000 1.044 292 S CA 2.257 60.473 58.200 0.027 0.000 1.062 292 S CB -0.167 63.139 63.200 0.176 0.000 0.931 292 S HN 0.589 nan 8.310 nan 0.000 0.440 293 S N -1.638 114.149 115.700 0.145 0.000 2.507 293 S HA -0.057 4.410 4.470 -0.005 0.000 0.235 293 S C 1.271 176.027 174.600 0.261 0.000 0.988 293 S CA 0.685 58.983 58.200 0.162 0.000 0.944 293 S CB -0.458 62.814 63.200 0.119 0.000 0.762 293 S HN 0.779 nan 8.310 nan 0.000 0.526 294 W N 2.009 123.308 121.300 -0.002 0.000 3.103 294 W HA 0.497 5.154 4.660 -0.005 0.000 0.325 294 W C 0.120 176.653 176.519 0.022 0.000 1.170 294 W CA -0.967 56.389 57.345 0.018 0.000 1.712 294 W CB 0.228 29.693 29.460 0.008 0.000 1.068 294 W HN 0.240 nan 8.180 nan 0.000 0.592 295 S N -0.486 115.279 115.700 0.109 0.000 2.794 295 S HA 0.458 4.925 4.470 -0.005 0.000 0.244 295 S C 0.799 175.565 174.600 0.277 0.000 1.045 295 S CA 0.078 58.336 58.200 0.097 0.000 1.114 295 S CB 0.441 63.542 63.200 -0.164 0.000 1.085 295 S HN 0.264 nan 8.310 nan 0.000 0.488 296 G N 0.854 109.835 108.800 0.300 0.000 2.176 296 G HA2 0.176 4.133 3.960 -0.005 0.000 0.232 296 G HA3 0.176 4.133 3.960 -0.005 0.000 0.232 296 G C 0.709 175.938 174.900 0.548 0.000 0.986 296 G CA -0.016 45.375 45.100 0.485 0.000 0.643 296 G HN 1.698 nan 8.290 nan 0.000 0.522 297 G N -0.732 108.276 108.800 0.347 0.000 2.728 297 G HA2 0.163 4.120 3.960 -0.005 0.000 0.294 297 G HA3 0.163 4.120 3.960 -0.005 0.000 0.294 297 G C -0.928 174.109 174.900 0.229 0.000 1.342 297 G CA 0.242 45.518 45.100 0.294 0.000 0.866 297 G HN 0.620 nan 8.290 nan 0.000 0.534 298 P HA -0.113 nan 4.420 nan 0.000 0.216 298 P C 2.124 179.326 177.300 -0.164 0.000 1.154 298 P CA 2.761 65.721 63.100 -0.233 0.000 0.865 298 P CB -0.133 31.213 31.700 -0.590 0.000 0.789 299 T N -0.849 113.745 114.554 0.067 0.000 2.665 299 T HA -0.208 4.138 4.350 -0.005 0.000 0.268 299 T C 1.834 176.387 174.700 -0.245 0.000 1.035 299 T CA 1.889 63.946 62.100 -0.073 0.000 1.151 299 T CB -0.931 67.781 68.868 -0.260 0.000 0.862 299 T HN 0.085 nan 8.240 nan 0.000 0.438 300 A N -0.154 122.608 122.820 -0.097 0.000 1.898 300 A HA -0.054 4.263 4.320 -0.005 0.000 0.216 300 A C 2.050 179.781 177.584 0.245 0.000 1.181 300 A CA 1.347 53.422 52.037 0.064 0.000 0.620 300 A CB -1.096 18.161 19.000 0.427 0.000 0.819 300 A HN 0.696 nan 8.150 nan 0.000 0.442 301 W N 0.320 121.699 121.300 0.132 0.000 2.355 301 W HA -0.164 4.493 4.660 -0.004 0.000 0.309 301 W C 1.582 178.071 176.519 -0.049 0.000 1.206 301 W CA 1.540 58.985 57.345 0.166 0.000 1.284 301 W CB -0.129 29.349 29.460 0.031 0.000 1.145 301 W HN 0.231 nan 8.180 nan 0.000 0.502 302 L N 0.826 122.095 121.223 0.077 0.000 2.191 302 L HA -0.160 4.177 4.340 -0.005 0.000 0.212 302 L C 2.345 179.109 176.870 -0.176 0.000 1.103 302 L CA 1.704 56.486 54.840 -0.097 0.000 0.769 302 L CB -1.587 40.343 42.059 -0.215 0.000 0.908 302 L HN 0.089 nan 8.230 nan 0.000 0.438 303 R N -1.366 119.028 120.500 -0.176 0.000 2.075 303 R HA -0.099 4.238 4.340 -0.005 0.000 0.232 303 R C 2.100 178.258 176.300 -0.236 0.000 1.126 303 R CA 1.675 57.663 56.100 -0.188 0.000 0.963 303 R CB -0.527 29.655 30.300 -0.197 0.000 0.858 303 R HN 0.312 nan 8.270 nan 0.000 0.435 304 T N 0.930 115.282 114.554 -0.335 0.000 2.788 304 T HA -0.117 4.230 4.350 -0.005 0.000 0.268 304 T C 1.925 176.364 174.700 -0.436 0.000 1.044 304 T CA 1.315 63.138 62.100 -0.461 0.000 1.139 304 T CB -0.186 68.251 68.868 -0.719 0.000 0.867 304 T HN 0.361 nan 8.240 nan 0.000 0.454 305 A N 1.560 124.062 122.820 -0.529 0.000 1.877 305 A HA 0.138 4.455 4.320 -0.005 0.000 0.216 305 A C 2.666 180.224 177.584 -0.043 0.000 1.186 305 A CA 1.846 53.657 52.037 -0.378 0.000 0.620 305 A CB -1.166 17.563 19.000 -0.452 0.000 0.822 305 A HN 0.503 nan 8.150 nan 0.000 0.443 306 A N 0.023 122.778 122.820 -0.108 0.000 1.877 306 A HA -0.115 4.202 4.320 -0.005 0.000 0.216 306 A C 2.128 179.663 177.584 -0.081 0.000 1.186 306 A CA 1.595 53.581 52.037 -0.085 0.000 0.620 306 A CB -0.684 18.264 19.000 -0.086 0.000 0.822 306 A HN 0.505 nan 8.150 nan 0.000 0.443 307 I N -0.124 120.393 120.570 -0.089 0.000 2.163 307 I HA -0.325 3.842 4.170 -0.005 0.000 0.243 307 I C 2.965 179.113 176.117 0.052 0.000 1.085 307 I CA 1.179 62.463 61.300 -0.027 0.000 1.347 307 I CB -0.388 37.572 38.000 -0.067 0.000 1.044 307 I HN 0.364 nan 8.210 nan 0.000 0.408 308 A N 0.835 123.648 122.820 -0.012 0.000 1.978 308 A HA -0.258 4.059 4.320 -0.005 0.000 0.220 308 A C 2.447 180.055 177.584 0.042 0.000 1.170 308 A CA 2.511 54.571 52.037 0.039 0.000 0.636 308 A CB -1.258 17.752 19.000 0.017 0.000 0.810 308 A HN 0.572 nan 8.150 nan 0.000 0.448 309 T N -1.552 112.939 114.554 -0.105 0.000 2.788 309 T HA -0.172 4.175 4.350 -0.005 0.000 0.268 309 T C 1.966 176.586 174.700 -0.133 0.000 1.044 309 T CA 2.003 63.946 62.100 -0.263 0.000 1.139 309 T CB -0.892 67.746 68.868 -0.383 0.000 0.867 309 T HN 0.773 nan 8.240 nan 0.000 0.454 310 S N -0.273 115.370 115.700 -0.096 0.000 2.515 310 S HA 0.024 4.491 4.470 -0.005 0.000 0.231 310 S C 1.264 175.738 174.600 -0.211 0.000 0.987 310 S CA 0.051 58.157 58.200 -0.157 0.000 0.936 310 S CB -0.728 62.355 63.200 -0.195 0.000 0.766 310 S HN 0.660 nan 8.310 nan 0.000 0.528 311 Y N 1.046 121.296 120.300 -0.084 0.000 2.531 311 Y HA 0.285 4.832 4.550 -0.004 0.000 0.249 311 Y C 0.036 175.904 175.900 -0.053 0.000 1.168 311 Y CA -0.577 57.485 58.100 -0.065 0.000 1.226 311 Y CB 0.355 38.773 38.460 -0.069 0.000 1.177 311 Y HN 0.112 nan 8.280 nan 0.000 0.527 312 D N -0.213 120.223 120.400 0.061 0.000 2.837 312 D HA -0.149 4.488 4.640 -0.005 0.000 0.230 312 D C -0.769 175.564 176.300 0.055 0.000 1.152 312 D CA 0.569 54.587 54.000 0.031 0.000 0.736 312 D CB -1.338 39.478 40.800 0.025 0.000 1.084 312 D HN -0.008 nan 8.370 nan 0.000 0.429 313 V N 0.503 120.460 119.914 0.070 0.000 2.472 313 V HA 0.245 4.362 4.120 -0.005 0.000 0.290 313 V C 0.997 177.138 176.094 0.079 0.000 1.037 313 V CA -0.577 61.743 62.300 0.033 0.000 0.908 313 V CB 1.933 33.735 31.823 -0.036 0.000 0.985 313 V HN 0.022 nan 8.190 nan 0.000 0.454 317 H N -0.029 119.156 119.070 0.192 0.000 3.212 317 H HA 0.160 4.712 4.556 -0.005 0.000 0.306 317 H C -1.303 174.081 175.328 0.094 0.000 1.198 317 H CA -0.459 55.690 56.048 0.167 0.000 1.532 317 H CB 0.618 30.372 29.762 -0.012 0.000 2.133 317 H HN 0.743 nan 8.280 nan 0.000 0.395 318 H N 6.141 125.242 119.070 0.052 0.000 3.184 318 H HA 0.004 4.557 4.556 -0.005 0.000 0.274 318 H C 0.558 175.956 175.328 0.116 0.000 0.962 318 H CA 1.472 57.553 56.048 0.055 0.000 1.441 318 H CB 0.491 30.244 29.762 -0.015 0.000 1.518 318 H HN 0.914 nan 8.280 nan 0.000 0.539 319 E N 3.669 123.659 120.200 -0.351 0.000 3.600 319 E HA -0.350 3.997 4.350 -0.005 0.000 0.319 319 E C -0.385 176.042 176.600 -0.289 0.000 1.543 319 E CA 1.067 57.191 56.400 -0.459 0.000 2.100 319 E CB -0.736 28.558 29.700 -0.676 0.000 1.919 319 E HN 0.775 nan 8.360 nan 0.000 0.446 320 E N -0.403 119.631 120.200 -0.277 0.000 2.252 320 E HA -0.160 4.187 4.350 -0.005 0.000 0.218 320 E C -1.490 174.858 176.600 -0.421 0.000 1.253 320 E CA 1.099 57.354 56.400 -0.241 0.000 0.705 320 E CB -1.251 28.374 29.700 -0.125 0.000 1.172 320 E HN 0.515 nan 8.360 nan 0.000 0.369 321 P HA -0.240 nan 4.420 nan 0.000 0.219 321 P C 1.529 178.522 177.300 -0.511 0.000 1.146 321 P CA 1.421 64.052 63.100 -0.782 0.000 0.808 321 P CB 0.105 30.879 31.700 -1.544 0.000 0.779 322 Q N 0.008 119.628 119.800 -0.301 0.000 2.439 322 Q HA -0.050 4.287 4.340 -0.005 0.000 0.211 322 Q C 1.656 177.813 176.000 0.261 0.000 0.978 322 Q CA 1.133 56.956 55.803 0.033 0.000 0.897 322 Q CB -0.952 27.588 28.738 -0.329 0.000 0.956 322 Q HN 0.236 nan 8.270 nan 0.000 0.483 323 V N 0.503 120.398 119.914 -0.032 0.000 3.350 323 V HA -0.027 4.090 4.120 -0.005 0.000 0.246 323 V C 2.129 178.111 176.094 -0.186 0.000 1.363 323 V CA 1.218 63.504 62.300 -0.023 0.000 1.162 323 V CB 0.471 32.230 31.823 -0.105 0.000 0.947 323 V HN 0.509 nan 8.190 nan 0.000 0.454 324 S N 0.641 116.043 115.700 -0.496 0.000 2.423 324 S HA -0.199 4.268 4.470 -0.005 0.000 0.231 324 S C 2.001 176.407 174.600 -0.323 0.000 1.014 324 S CA 1.986 59.762 58.200 -0.707 0.000 0.965 324 S CB -0.841 61.812 63.200 -0.911 0.000 0.785 324 S HN 0.810 nan 8.310 nan 0.000 0.495 325 T N -0.417 114.047 114.554 -0.149 0.000 2.746 325 T HA -0.121 4.226 4.350 -0.005 0.000 0.267 325 T C 1.619 176.308 174.700 -0.018 0.000 1.039 325 T CA 1.649 63.706 62.100 -0.072 0.000 1.142 325 T CB -0.915 67.962 68.868 0.015 0.000 0.866 325 T HN 0.595 nan 8.240 nan 0.000 0.444 326 H N 1.104 120.226 119.070 0.086 0.000 2.326 326 H HA 0.259 4.812 4.556 -0.005 0.000 0.301 326 H C 2.250 177.767 175.328 0.315 0.000 1.081 326 H CA 1.355 57.541 56.048 0.229 0.000 1.334 326 H CB -0.436 29.431 29.762 0.176 0.000 1.385 326 H HN 0.195 nan 8.280 nan 0.000 0.504 327 L N -0.183 121.176 121.223 0.228 0.000 1.989 327 L HA -0.206 4.131 4.340 -0.005 0.000 0.211 327 L C 2.189 179.005 176.870 -0.089 0.000 1.071 327 L CA 1.237 55.953 54.840 -0.208 0.000 0.749 327 L CB -0.505 40.888 42.059 -1.110 0.000 0.890 327 L HN 0.255 nan 8.230 nan 0.000 0.431 328 L N -0.593 120.558 121.223 -0.121 0.000 2.056 328 L HA -0.176 4.161 4.340 -0.005 0.000 0.207 328 L C 2.858 179.817 176.870 0.149 0.000 1.078 328 L CA 1.105 55.995 54.840 0.083 0.000 0.749 328 L CB -0.745 41.334 42.059 0.033 0.000 0.901 328 L HN 0.245 nan 8.230 nan 0.000 0.433 329 A N 0.184 123.074 122.820 0.118 0.000 1.933 329 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 329 A C 2.518 180.280 177.584 0.297 0.000 1.175 329 A CA 1.936 54.054 52.037 0.134 0.000 0.628 329 A CB -0.689 18.295 19.000 -0.027 0.000 0.814 329 A HN 0.529 nan 8.150 nan 0.000 0.444 330 S N -1.002 114.921 115.700 0.371 0.000 2.447 330 S HA -0.052 4.415 4.470 -0.005 0.000 0.233 330 S C 0.848 175.680 174.600 0.386 0.000 1.006 330 S CA 0.460 58.922 58.200 0.436 0.000 0.957 330 S CB -0.209 63.281 63.200 0.484 0.000 0.773 330 S HN 0.521 nan 8.310 nan 0.000 0.507 331 Q N 1.577 121.571 119.800 0.323 0.000 2.230 331 Q HA 0.354 4.691 4.340 -0.005 0.000 0.253 331 Q C -1.940 174.075 176.000 0.026 0.000 0.919 331 Q CA -2.464 53.485 55.803 0.244 0.000 0.908 331 Q CB 1.336 30.203 28.738 0.215 0.000 1.245 331 Q HN 0.191 nan 8.270 nan 0.000 0.437 332 P HA -0.119 nan 4.420 nan 0.000 0.226 332 P C 0.402 177.447 177.300 -0.425 0.000 1.153 332 P CA 1.385 63.852 63.100 -1.055 0.000 0.777 332 P CB 0.320 31.640 31.700 -0.634 0.000 0.794 333 H N -1.792 117.115 119.070 -0.272 0.000 2.528 333 H HA 0.447 5.000 4.556 -0.005 0.000 0.282 333 H C 0.650 175.964 175.328 -0.024 0.000 1.097 333 H CA -0.935 55.035 56.048 -0.129 0.000 1.121 333 H CB -0.920 28.781 29.762 -0.103 0.000 1.590 333 H HN -0.114 nan 8.280 nan 0.000 0.553 334 G N 0.897 109.670 108.800 -0.045 0.000 2.527 334 G HA2 0.322 4.279 3.960 -0.005 0.000 0.248 334 G HA3 0.322 4.279 3.960 -0.005 0.000 0.248 334 G C 0.693 175.640 174.900 0.079 0.000 1.231 334 G CA 0.404 45.515 45.100 0.019 0.000 0.838 334 G HN 0.474 nan 8.290 nan 0.000 0.570 335 T N -1.083 113.541 114.554 0.117 0.000 3.422 335 T HA 0.437 4.784 4.350 -0.005 0.000 0.192 335 T C 0.515 175.289 174.700 0.124 0.000 0.857 335 T CA -0.091 62.103 62.100 0.156 0.000 1.400 335 T CB 0.283 69.321 68.868 0.283 0.000 1.864 335 T HN 0.235 nan 8.240 nan 0.000 0.415 336 I N 1.916 122.583 120.570 0.161 0.000 2.569 336 I HA 0.733 4.900 4.170 -0.005 0.000 0.296 336 I C 0.161 176.297 176.117 0.031 0.000 1.028 336 I CA -1.599 59.732 61.300 0.051 0.000 1.082 336 I CB 1.020 38.998 38.000 -0.036 0.000 1.264 336 I HN 0.724 nan 8.210 nan 0.000 0.429 337 A N 5.490 128.268 122.820 -0.070 0.000 2.279 337 A HA 0.757 5.074 4.320 -0.005 0.000 0.303 337 A C -0.194 177.264 177.584 -0.210 0.000 1.108 337 A CA -0.388 51.558 52.037 -0.151 0.000 0.830 337 A CB 0.708 19.581 19.000 -0.212 0.000 1.106 337 A HN 0.800 nan 8.150 nan 0.000 0.493 338 E N -0.425 119.600 120.200 -0.291 0.000 2.367 338 E HA 0.601 4.947 4.350 -0.005 0.000 0.273 338 E C -0.848 175.435 176.600 -0.529 0.000 0.903 338 E CA -0.884 55.304 56.400 -0.353 0.000 0.764 338 E CB 1.696 31.228 29.700 -0.279 0.000 1.252 338 E HN 0.961 nan 8.360 nan 0.000 0.446 339 C N -0.744 118.246 119.300 -0.517 0.000 3.340 339 C HA 0.775 5.232 4.460 -0.005 0.000 0.333 339 C C -1.108 173.647 174.990 -0.393 0.000 1.464 339 C CA -0.908 57.783 59.018 -0.545 0.000 1.337 339 C CB 0.115 27.540 27.740 -0.526 0.000 1.740 339 C HN 0.708 nan 8.230 nan 0.000 0.450 340 F N -0.082 119.948 119.950 0.134 0.000 2.509 340 F HA 0.506 5.030 4.527 -0.005 0.000 0.334 340 F C 0.982 177.033 175.800 0.418 0.000 1.060 340 F CA -0.311 57.833 58.000 0.240 0.000 0.997 340 F CB 0.420 39.566 39.000 0.244 0.000 1.271 340 F HN 0.810 nan 8.300 nan 0.000 0.488 341 H N 2.572 121.933 119.070 0.485 0.000 2.790 341 H HA 0.097 4.650 4.556 -0.005 0.000 0.358 341 H C -1.942 173.425 175.328 0.066 0.000 1.103 341 H CA -1.447 54.783 56.048 0.303 0.000 1.426 341 H CB 1.505 31.477 29.762 0.350 0.000 1.424 341 H HN 0.202 nan 8.280 nan 0.000 0.599 342 P HA -0.138 nan 4.420 nan 0.000 0.218 342 P C 0.601 177.889 177.300 -0.021 0.000 1.146 342 P CA 1.377 64.059 63.100 -0.696 0.000 0.813 342 P CB 0.277 31.329 31.700 -1.080 0.000 0.778 343 D N -1.470 119.176 120.400 0.411 0.000 2.378 343 D HA -0.055 4.582 4.640 -0.005 0.000 0.227 343 D C 1.476 177.817 176.300 0.068 0.000 1.012 343 D CA 0.660 54.763 54.000 0.170 0.000 0.905 343 D CB -0.127 40.680 40.800 0.012 0.000 0.895 343 D HN 0.403 nan 8.370 nan 0.000 0.532 344 R N -0.692 119.879 120.500 0.119 0.000 2.549 344 R HA 0.241 4.578 4.340 -0.005 0.000 0.399 344 R C -0.661 175.608 176.300 -0.053 0.000 0.964 344 R CA -0.339 55.755 56.100 -0.012 0.000 1.173 344 R CB 0.362 30.640 30.300 -0.037 0.000 1.535 344 R HN -0.195 nan 8.270 nan 0.000 0.551 345 D N 1.354 121.820 120.400 0.110 0.000 2.337 345 D HA 0.187 4.824 4.640 -0.005 0.000 0.238 345 D C -1.993 174.433 176.300 0.210 0.000 1.331 345 D CA -1.774 52.335 54.000 0.182 0.000 0.967 345 D CB 1.914 43.020 40.800 0.511 0.000 1.382 345 D HN -0.096 nan 8.370 nan 0.000 0.549 346 P HA -0.056 nan 4.420 nan 0.000 0.222 346 P C 1.370 178.566 177.300 -0.174 0.000 1.153 346 P CA 0.347 63.368 63.100 -0.133 0.000 0.798 346 P CB 0.222 31.790 31.700 -0.220 0.000 0.796 347 F N -0.425 119.528 119.950 0.005 0.000 2.051 347 F HA -0.124 4.400 4.527 -0.005 0.000 0.296 347 F C 2.833 178.564 175.800 -0.117 0.000 1.122 347 F CA 0.804 58.698 58.000 -0.176 0.000 1.201 347 F CB -1.950 36.866 39.000 -0.307 0.000 0.978 347 F HN 0.009 nan 8.300 nan 0.000 0.472 348 W N -0.341 121.007 121.300 0.080 0.000 2.358 348 W HA -0.236 4.421 4.660 -0.005 0.000 0.303 348 W C 1.700 178.024 176.519 -0.325 0.000 1.208 348 W CA 1.571 58.824 57.345 -0.153 0.000 1.274 348 W CB -0.773 28.527 29.460 -0.267 0.000 1.138 348 W HN 0.145 nan 8.180 nan 0.000 0.515 349 W N 0.830 122.022 121.300 -0.180 0.000 2.658 349 W HA 0.028 4.685 4.660 -0.005 0.000 0.263 349 W C 0.884 177.187 176.519 -0.361 0.000 1.274 349 W CA 0.211 57.362 57.345 -0.323 0.000 1.343 349 W CB -0.445 28.940 29.460 -0.125 0.000 1.106 349 W HN -0.299 nan 8.180 nan 0.000 0.615 353 T N -0.841 113.630 114.554 -0.139 0.000 3.113 353 T HA 0.031 4.378 4.350 -0.005 0.000 0.256 353 T C 0.834 175.499 174.700 -0.058 0.000 1.131 353 T CA 1.187 63.234 62.100 -0.089 0.000 1.074 353 T CB -0.381 68.476 68.868 -0.018 0.000 0.944 353 T HN 0.706 nan 8.240 nan 0.000 0.516 354 N N 0.912 119.592 118.700 -0.033 0.000 2.467 354 N HA 0.299 5.036 4.740 -0.005 0.000 0.278 354 N C 0.164 175.689 175.510 0.026 0.000 1.306 354 N CA -0.678 52.397 53.050 0.042 0.000 0.905 354 N CB -0.175 38.403 38.487 0.152 0.000 1.236 354 N HN 0.366 nan 8.380 nan 0.000 0.509 355 R N 1.580 121.953 120.500 -0.211 0.000 2.484 355 R HA 0.137 4.474 4.340 -0.005 0.000 0.293 355 R C -2.184 174.048 176.300 -0.112 0.000 1.023 355 R CA -0.921 54.959 56.100 -0.366 0.000 1.037 355 R CB 0.227 30.101 30.300 -0.710 0.000 0.951 355 R HN 0.344 nan 8.270 nan 0.000 0.418 356 P HA -0.036 nan 4.420 nan 0.000 0.268 356 P C -0.595 176.713 177.300 0.013 0.000 1.205 356 P CA -0.071 63.063 63.100 0.057 0.000 0.771 356 P CB 0.535 32.303 31.700 0.113 0.000 0.858 357 K N 2.456 122.866 120.400 0.017 0.000 2.326 357 K HA 0.152 4.469 4.320 -0.005 0.000 0.275 357 K C -0.587 176.036 176.600 0.037 0.000 1.018 357 K CA -0.482 55.820 56.287 0.025 0.000 0.962 357 K CB 0.169 32.684 32.500 0.025 0.000 0.953 357 K HN 0.217 nan 8.250 nan 0.000 0.475 358 L N 4.505 125.764 121.223 0.060 0.000 2.281 358 L HA 0.220 4.557 4.340 -0.005 0.000 0.285 358 L C -0.744 176.159 176.870 0.055 0.000 1.074 358 L CA 0.362 55.242 54.840 0.067 0.000 0.817 358 L CB 0.551 42.677 42.059 0.113 0.000 1.168 358 L HN 0.622 nan 8.230 nan 0.000 0.434 359 N N 4.216 122.938 118.700 0.036 0.000 2.491 359 N HA 0.221 4.958 4.740 -0.005 0.000 0.274 359 N C -0.162 175.364 175.510 0.027 0.000 1.023 359 N CA -0.399 52.668 53.050 0.029 0.000 0.902 359 N CB 1.180 39.675 38.487 0.014 0.000 1.267 359 N HN 0.456 nan 8.380 nan 0.000 0.503 360 N N 1.126 119.849 118.700 0.038 0.000 2.714 360 N HA -0.228 4.509 4.740 -0.005 0.000 0.250 360 N C 0.886 176.419 175.510 0.038 0.000 1.117 360 N CA 1.397 54.471 53.050 0.040 0.000 0.719 360 N CB -0.957 37.545 38.487 0.024 0.000 1.081 360 N HN 0.990 nan 8.380 nan 0.000 0.557 361 G N -3.062 105.765 108.800 0.045 0.000 2.176 361 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.253 361 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.253 361 G C 0.170 175.067 174.900 -0.005 0.000 0.979 361 G CA 0.583 45.699 45.100 0.027 0.000 0.641 361 G HN 0.489 nan 8.290 nan 0.000 0.530 362 T N 1.298 115.850 114.554 -0.003 0.000 2.797 362 T HA 0.623 4.970 4.350 -0.005 0.000 0.279 362 T C -0.007 174.682 174.700 -0.018 0.000 0.991 362 T CA -0.027 62.059 62.100 -0.023 0.000 0.979 362 T CB 1.578 70.428 68.868 -0.029 0.000 0.943 362 T HN 1.086 nan 8.240 nan 0.000 0.444 363 L N 1.566 122.771 121.223 -0.029 0.000 2.334 363 L HA 0.919 5.256 4.340 -0.005 0.000 0.273 363 L C -0.221 176.611 176.870 -0.063 0.000 1.013 363 L CA -0.372 54.458 54.840 -0.017 0.000 0.816 363 L CB 1.439 43.512 42.059 0.024 0.000 1.278 363 L HN 0.388 nan 8.230 nan 0.000 0.431 364 T N 3.599 118.113 114.554 -0.067 0.000 2.829 364 T HA 0.638 4.985 4.350 -0.005 0.000 0.280 364 T C -0.103 174.513 174.700 -0.140 0.000 0.999 364 T CA -0.389 61.627 62.100 -0.140 0.000 0.983 364 T CB 1.222 70.018 68.868 -0.119 0.000 0.968 364 T HN 0.547 nan 8.240 nan 0.000 0.446 365 L N 2.794 123.841 121.223 -0.293 0.000 2.350 365 L HA 0.472 4.809 4.340 -0.005 0.000 0.275 365 L C 1.249 178.037 176.870 -0.137 0.000 1.099 365 L CA -0.711 53.968 54.840 -0.268 0.000 0.808 365 L CB 1.178 42.895 42.059 -0.570 0.000 1.149 365 L HN 0.778 nan 8.230 nan 0.000 0.442 366 S N 0.106 115.808 115.700 0.003 0.000 2.640 366 S HA 0.139 4.606 4.470 -0.005 0.000 0.262 366 S C 0.269 175.005 174.600 0.225 0.000 1.232 366 S CA -0.604 57.643 58.200 0.078 0.000 0.988 366 S CB 0.859 64.089 63.200 0.050 0.000 1.034 366 S HN 0.605 nan 8.310 nan 0.000 0.569 367 D N -0.018 120.478 120.400 0.160 0.000 2.342 367 D HA 0.195 4.832 4.640 -0.005 0.000 0.221 367 D C 0.003 176.314 176.300 0.018 0.000 1.101 367 D CA -0.052 54.028 54.000 0.134 0.000 0.837 367 D CB -0.056 40.800 40.800 0.092 0.000 0.938 367 D HN 0.270 nan 8.370 nan 0.000 0.508 368 R N 1.648 122.154 120.500 0.010 0.000 2.538 368 R HA 0.120 4.457 4.340 -0.005 0.000 0.282 368 R C -2.276 173.963 176.300 -0.101 0.000 1.009 368 R CA -1.187 54.887 56.100 -0.043 0.000 1.063 368 R CB -0.294 29.975 30.300 -0.051 0.000 0.945 368 R HN 0.021 nan 8.270 nan 0.000 0.414 369 P HA 0.017 nan 4.420 nan 0.000 0.270 369 P C 0.561 177.742 177.300 -0.198 0.000 1.223 369 P CA 0.568 63.575 63.100 -0.156 0.000 0.785 369 P CB 0.554 32.187 31.700 -0.111 0.000 0.923 370 G N 1.150 109.799 108.800 -0.251 0.000 2.552 370 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.265 370 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.265 370 G C 0.448 175.050 174.900 -0.496 0.000 1.234 370 G CA -0.242 44.679 45.100 -0.299 0.000 0.944 370 G HN 0.439 nan 8.290 nan 0.000 0.568 371 L N 2.200 123.102 121.223 -0.534 0.000 2.376 371 L HA 0.194 4.531 4.340 -0.005 0.000 0.219 371 L C 2.780 179.060 176.870 -0.984 0.000 1.133 371 L CA 2.423 56.712 54.840 -0.918 0.000 0.816 371 L CB -1.794 39.919 42.059 -0.577 0.000 0.933 371 L HN 2.278 nan 8.230 nan 0.000 0.449 372 G N -0.591 107.901 108.800 -0.513 0.000 2.203 372 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.263 372 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.263 372 G C -0.056 174.719 174.900 -0.208 0.000 1.012 372 G CA 0.154 45.051 45.100 -0.338 0.000 0.749 372 G HN 0.442 nan 8.290 nan 0.000 0.512 373 W N -0.024 121.298 121.300 0.037 0.000 2.365 373 W HA 0.548 5.205 4.660 -0.005 0.000 0.316 373 W C -0.165 176.375 176.519 0.035 0.000 1.164 373 W CA -1.198 56.165 57.345 0.031 0.000 1.204 373 W CB 1.072 30.548 29.460 0.027 0.000 1.213 373 W HN -0.053 nan 8.180 nan 0.000 0.539 374 D N 3.113 123.700 120.400 0.312 0.000 2.412 374 D HA 0.231 4.868 4.640 -0.005 0.000 0.224 374 D C -0.528 175.838 176.300 0.111 0.000 1.093 374 D CA -0.421 53.696 54.000 0.195 0.000 0.850 374 D CB 1.271 42.161 40.800 0.151 0.000 1.046 374 D HN -0.085 nan 8.370 nan 0.000 0.507 375 L N 2.477 123.746 121.223 0.077 0.000 2.380 375 L HA 0.149 4.486 4.340 -0.005 0.000 0.273 375 L C 0.991 177.708 176.870 -0.255 0.000 1.138 375 L CA -0.011 54.726 54.840 -0.171 0.000 0.832 375 L CB 0.330 42.133 42.059 -0.426 0.000 1.124 375 L HN 0.284 nan 8.230 nan 0.000 0.454 376 N N 2.210 120.770 118.700 -0.234 0.000 2.439 376 N HA 0.000 4.737 4.740 -0.005 0.000 0.243 376 N C 0.103 175.527 175.510 -0.143 0.000 1.088 376 N CA -0.341 52.655 53.050 -0.091 0.000 0.940 376 N CB 0.388 38.844 38.487 -0.051 0.000 1.180 376 N HN 0.533 nan 8.380 nan 0.000 0.505 377 W N 2.347 123.707 121.300 0.101 0.000 2.595 377 W HA -0.014 4.643 4.660 -0.005 0.000 0.257 377 W C 1.530 178.108 176.519 0.098 0.000 1.267 377 W CA -0.113 57.291 57.345 0.098 0.000 1.300 377 W CB 0.156 29.662 29.460 0.076 0.000 1.120 377 W HN 0.563 nan 8.180 nan 0.000 0.618 378 D N -0.977 119.576 120.400 0.255 0.000 2.117 378 D HA -0.241 4.396 4.640 -0.005 0.000 0.197 378 D C 1.714 178.105 176.300 0.152 0.000 0.987 378 D CA 1.273 55.383 54.000 0.185 0.000 0.829 378 D CB -0.764 40.129 40.800 0.155 0.000 0.961 378 D HN 0.202 nan 8.370 nan 0.000 0.460 379 Y N 1.215 121.531 120.300 0.026 0.000 2.242 379 Y HA 0.004 4.551 4.550 -0.005 0.000 0.291 379 Y C 0.782 176.683 175.900 0.002 0.000 1.137 379 Y CA 0.434 58.532 58.100 -0.002 0.000 1.181 379 Y CB -0.041 38.398 38.460 -0.035 0.000 0.989 379 Y HN -0.137 nan 8.280 nan 0.000 0.527 380 I N 2.570 123.167 120.570 0.046 0.000 2.752 380 I HA -0.163 4.004 4.170 -0.005 0.000 0.286 380 I C 0.321 176.429 176.117 -0.015 0.000 1.180 380 I CA 0.287 61.581 61.300 -0.010 0.000 1.404 380 I CB 0.060 38.049 38.000 -0.019 0.000 1.389 380 I HN 0.297 nan 8.210 nan 0.000 0.549 381 D N 5.285 125.654 120.400 -0.051 0.000 2.311 381 D HA 0.338 4.975 4.640 -0.005 0.000 0.284 381 D C 0.011 176.332 176.300 0.034 0.000 1.182 381 D CA -0.234 53.750 54.000 -0.026 0.000 1.111 381 D CB 0.353 41.115 40.800 -0.063 0.000 1.176 381 D HN 0.578 nan 8.370 nan 0.000 0.539 382 Q N 0.000 119.828 119.800 0.047 0.000 2.315 382 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 382 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 382 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481