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 3m1g_1_B DATA FIRST_RESID 26 DATA SEQUENCE NYIDDRIVAD VPAGSEPIAQ EDGTFHWPVE AGRYRLVAAR ACPWAHRTVI DATA SEQUENCE TRRLLGLENV ISLGLTGPTH DXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXITV PALVEESSKK VVTNDYPSIT IDFNLEWKQF HREGAPNLYP DATA SEQUENCE AELREEXAPV XKRIFTEVNN GVYRTGFAGS QEAHNEAYKR LWVALDWLED DATA SEQUENCE RLSTRRYLXG DHITEADIRL YPTLVRFDAV YHGHFKCGRN KITEXPNLWG DATA SEQUENCE YLRDLFQTPG FGDTTDFTEI KQHYYITHAE INPTRIVPVG PDLSGFATPH DATA SEQUENCE GREKLGGSPF AEGVTLPGPI PAGEEVKNPE PFQ 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.582 175.510 0.120 0.000 1.280 26 N CA 0.000 53.097 53.050 0.078 0.000 0.885 26 N CB 0.000 38.514 38.487 0.045 0.000 1.341 27 Y N 2.006 122.320 120.300 0.024 0.000 2.465 27 Y HA 0.562 5.112 4.550 -0.000 0.000 0.331 27 Y C -0.391 175.526 175.900 0.028 0.000 1.102 27 Y CA -0.266 57.849 58.100 0.026 0.000 1.358 27 Y CB 0.483 38.952 38.460 0.016 0.000 1.213 27 Y HN 0.233 nan 8.280 nan 0.000 0.525 28 I N 6.914 127.166 120.570 -0.530 0.000 2.468 28 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 28 I C -0.972 174.834 176.117 -0.518 0.000 1.039 28 I CA -0.573 60.495 61.300 -0.387 0.000 1.074 28 I CB 1.861 39.770 38.000 -0.152 0.000 1.228 28 I HN 0.611 nan 8.210 nan 0.000 0.436 29 D N 3.064 123.208 120.400 -0.428 0.000 2.804 29 D HA 0.169 4.809 4.640 -0.000 0.000 0.308 29 D C -0.197 176.067 176.300 -0.060 0.000 1.371 29 D CA -0.441 53.371 54.000 -0.312 0.000 0.823 29 D CB 0.090 40.676 40.800 -0.356 0.000 1.126 29 D HN 0.154 nan 8.370 nan 0.000 0.467 30 D N 1.006 121.424 120.400 0.029 0.000 2.362 30 D HA 0.280 4.920 4.640 -0.000 0.000 0.238 30 D C 0.482 176.847 176.300 0.108 0.000 1.212 30 D CA 0.257 54.382 54.000 0.208 0.000 0.902 30 D CB 1.073 42.110 40.800 0.396 0.000 1.180 30 D HN 0.150 nan 8.370 nan 0.000 0.445 31 R N 0.054 120.675 120.500 0.202 0.000 2.854 31 R HA 0.612 4.952 4.340 -0.000 0.000 0.271 31 R C -0.583 175.738 176.300 0.036 0.000 0.994 31 R CA -0.855 55.256 56.100 0.017 0.000 0.945 31 R CB 1.728 31.954 30.300 -0.123 0.000 1.194 31 R HN 0.306 nan 8.270 nan 0.000 0.476 32 I N 2.859 123.407 120.570 -0.036 0.000 2.339 32 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 32 I C -0.136 175.929 176.117 -0.086 0.000 0.994 32 I CA -0.872 60.417 61.300 -0.019 0.000 1.191 32 I CB 1.506 39.472 38.000 -0.056 0.000 1.343 32 I HN 0.312 nan 8.210 nan 0.000 0.458 33 V N 2.457 122.299 119.914 -0.120 0.000 3.040 33 V HA 0.718 4.837 4.120 -0.000 0.000 0.312 33 V C 0.552 176.552 176.094 -0.156 0.000 1.115 33 V CA -0.568 61.635 62.300 -0.163 0.000 0.998 33 V CB 1.756 33.456 31.823 -0.206 0.000 1.042 33 V HN 0.740 nan 8.190 nan 0.000 0.433 34 A N 1.126 123.852 122.820 -0.155 0.000 2.067 34 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 34 A C 1.424 178.956 177.584 -0.087 0.000 1.156 34 A CA 1.379 53.324 52.037 -0.153 0.000 0.683 34 A CB -0.610 18.299 19.000 -0.152 0.000 0.808 34 A HN 1.160 nan 8.150 nan 0.000 0.455 35 D N -0.635 119.736 120.400 -0.049 0.000 2.328 35 D HA 0.107 4.747 4.640 -0.000 0.000 0.226 35 D C -0.085 176.221 176.300 0.009 0.000 1.066 35 D CA 0.082 54.072 54.000 -0.016 0.000 0.861 35 D CB -0.271 40.530 40.800 0.001 0.000 0.912 35 D HN 0.102 nan 8.370 nan 0.000 0.521 36 V N 2.467 122.391 119.914 0.017 0.000 2.384 36 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 36 V C -2.162 173.947 176.094 0.024 0.000 1.020 36 V CA -1.650 60.673 62.300 0.038 0.000 0.850 36 V CB 1.848 33.721 31.823 0.084 0.000 0.987 36 V HN 0.045 nan 8.190 nan 0.000 0.436 37 P HA 0.289 nan 4.420 nan 0.000 0.277 37 P C -0.307 177.016 177.300 0.037 0.000 1.240 37 P CA -0.233 62.875 63.100 0.014 0.000 0.798 37 P CB 1.026 32.730 31.700 0.007 0.000 0.979 38 A N 1.681 124.526 122.820 0.043 0.000 2.587 38 A HA 0.345 4.665 4.320 -0.000 0.000 0.235 38 A C 1.550 179.165 177.584 0.051 0.000 1.044 38 A CA 1.082 53.158 52.037 0.066 0.000 0.754 38 A CB -1.572 17.475 19.000 0.078 0.000 0.968 38 A HN 0.924 nan 8.150 nan 0.000 0.509 39 G N 0.879 109.712 108.800 0.055 0.000 2.241 39 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 39 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 39 G C 0.815 175.732 174.900 0.027 0.000 0.998 39 G CA 0.822 45.942 45.100 0.034 0.000 0.621 39 G HN 1.862 nan 8.290 nan 0.000 0.519 40 S N 0.455 116.175 115.700 0.035 0.000 2.579 40 S HA 0.460 4.929 4.470 -0.000 0.000 0.275 40 S C 0.558 175.148 174.600 -0.018 0.000 1.345 40 S CA 0.269 58.476 58.200 0.011 0.000 1.031 40 S CB 0.989 64.200 63.200 0.019 0.000 0.892 40 S HN 0.460 nan 8.310 nan 0.000 0.529 41 E N 2.689 122.852 120.200 -0.062 0.000 2.404 41 E HA 0.300 4.649 4.350 -0.000 0.000 0.261 41 E C -2.357 174.110 176.600 -0.222 0.000 1.074 41 E CA -1.393 54.917 56.400 -0.150 0.000 0.917 41 E CB 0.255 29.886 29.700 -0.116 0.000 0.965 41 E HN 0.374 nan 8.360 nan 0.000 0.433 42 P HA 0.046 nan 4.420 nan 0.000 0.268 42 P C -0.768 176.510 177.300 -0.037 0.000 1.204 42 P CA 0.177 62.955 63.100 -0.537 0.000 0.768 42 P CB 0.381 31.330 31.700 -1.251 0.000 0.842 43 I N 2.008 122.618 120.570 0.066 0.000 2.339 43 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 43 I C 0.752 176.790 176.117 -0.131 0.000 0.994 43 I CA -1.455 59.867 61.300 0.038 0.000 1.191 43 I CB 0.629 38.622 38.000 -0.011 0.000 1.343 43 I HN 0.334 nan 8.210 nan 0.000 0.458 44 A N 7.567 130.159 122.820 -0.381 0.000 2.520 44 A HA 0.271 4.591 4.320 -0.000 0.000 0.245 44 A C 0.349 177.588 177.584 -0.575 0.000 1.072 44 A CA -0.141 51.299 52.037 -0.996 0.000 0.761 44 A CB 0.147 18.715 19.000 -0.720 0.000 1.004 44 A HN 0.677 nan 8.150 nan 0.000 0.499 45 Q N 1.106 120.544 119.800 -0.603 0.000 2.204 45 Q HA 0.240 4.580 4.340 -0.000 0.000 0.254 45 Q C 0.660 176.483 176.000 -0.295 0.000 0.981 45 Q CA -0.568 54.985 55.803 -0.417 0.000 0.897 45 Q CB 0.882 29.331 28.738 -0.481 0.000 1.273 45 Q HN 0.841 nan 8.270 nan 0.000 0.464 46 E N 0.768 120.845 120.200 -0.204 0.000 2.204 46 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 46 E C 0.547 177.079 176.600 -0.114 0.000 0.990 46 E CA 1.271 57.589 56.400 -0.137 0.000 0.821 46 E CB 0.204 29.846 29.700 -0.096 0.000 0.750 46 E HN 0.560 nan 8.360 nan 0.000 0.477 47 D N -0.587 119.743 120.400 -0.116 0.000 2.336 47 D HA -0.007 4.632 4.640 -0.000 0.000 0.229 47 D C 1.283 177.543 176.300 -0.068 0.000 1.061 47 D CA 0.784 54.741 54.000 -0.072 0.000 0.875 47 D CB 0.128 40.902 40.800 -0.043 0.000 0.904 47 D HN 0.215 nan 8.370 nan 0.000 0.525 48 G N -0.119 108.610 108.800 -0.118 0.000 2.199 48 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 48 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 48 G C 0.597 175.439 174.900 -0.096 0.000 0.982 48 G CA 0.735 45.774 45.100 -0.101 0.000 0.632 48 G HN 0.817 nan 8.290 nan 0.000 0.529 49 T N -1.648 112.842 114.554 -0.107 0.000 2.810 49 T HA 0.740 5.090 4.350 -0.000 0.000 0.277 49 T C -0.097 174.501 174.700 -0.169 0.000 0.973 49 T CA -0.533 61.572 62.100 0.008 0.000 0.949 49 T CB 1.660 70.569 68.868 0.069 0.000 1.075 49 T HN 0.395 nan 8.240 nan 0.000 0.537 50 F N -0.509 119.489 119.950 0.080 0.000 2.546 50 F HA 0.437 4.963 4.527 -0.000 0.000 0.320 50 F C 0.526 176.502 175.800 0.293 0.000 1.076 50 F CA -0.889 57.151 58.000 0.067 0.000 0.928 50 F CB 1.938 40.952 39.000 0.023 0.000 1.189 50 F HN 0.660 nan 8.300 nan 0.000 0.465 51 H N 1.091 120.290 119.070 0.214 0.000 2.476 51 H HA 0.246 4.802 4.556 -0.000 0.000 0.328 51 H C -1.235 174.224 175.328 0.218 0.000 1.073 51 H CA -0.864 55.324 56.048 0.234 0.000 1.229 51 H CB 1.217 31.042 29.762 0.105 0.000 1.432 51 H HN 0.520 nan 8.280 nan 0.000 0.477 52 W N 4.341 125.755 121.300 0.189 0.000 2.509 52 W HA 0.296 4.956 4.660 -0.000 0.000 0.351 52 W C -2.253 174.326 176.519 0.099 0.000 1.107 52 W CA -2.432 55.009 57.345 0.160 0.000 1.264 52 W CB 0.351 29.907 29.460 0.160 0.000 1.312 52 W HN 0.414 nan 8.180 nan 0.000 0.608 53 P HA 0.127 nan 4.420 nan 0.000 0.285 53 P C -0.514 176.883 177.300 0.162 0.000 1.259 53 P CA -0.148 63.067 63.100 0.192 0.000 0.794 53 P CB 1.356 33.154 31.700 0.165 0.000 0.940 54 V N 3.921 123.760 119.914 -0.125 0.000 2.540 54 V HA 0.044 4.164 4.120 -0.000 0.000 0.297 54 V C 0.770 176.816 176.094 -0.080 0.000 1.024 54 V CA 1.023 63.031 62.300 -0.487 0.000 1.105 54 V CB -0.659 30.669 31.823 -0.825 0.000 0.938 54 V HN 0.705 nan 8.190 nan 0.000 0.482 55 E N 3.534 123.782 120.200 0.081 0.000 2.422 55 E HA 0.589 4.939 4.350 -0.000 0.000 0.289 55 E C -0.881 175.827 176.600 0.179 0.000 0.985 55 E CA -0.664 55.877 56.400 0.235 0.000 0.812 55 E CB 1.698 31.506 29.700 0.181 0.000 1.226 55 E HN 0.780 nan 8.360 nan 0.000 0.419 56 A N 1.653 124.411 122.820 -0.104 0.000 2.371 56 A HA 0.587 4.907 4.320 -0.000 0.000 0.257 56 A C 1.109 178.631 177.584 -0.103 0.000 1.089 56 A CA 0.694 52.578 52.037 -0.254 0.000 0.794 56 A CB 0.169 18.878 19.000 -0.485 0.000 1.029 56 A HN 1.290 nan 8.150 nan 0.000 0.488 57 G N 0.823 109.568 108.800 -0.092 0.000 2.155 57 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 57 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 57 G C 0.925 175.757 174.900 -0.114 0.000 0.983 57 G CA 1.014 46.063 45.100 -0.085 0.000 0.676 57 G HN 0.982 nan 8.290 nan 0.000 0.528 58 R N -1.427 118.959 120.500 -0.190 0.000 2.191 58 R HA 0.380 4.720 4.340 -0.000 0.000 0.196 58 R C 0.212 176.228 176.300 -0.474 0.000 0.991 58 R CA 0.332 56.177 56.100 -0.426 0.000 1.075 58 R CB 0.350 30.200 30.300 -0.751 0.000 1.040 58 R HN 0.381 nan 8.270 nan 0.000 0.526 59 Y N -0.039 120.307 120.300 0.077 0.000 2.509 59 Y HA 0.480 5.030 4.550 -0.000 0.000 0.341 59 Y C -0.431 175.461 175.900 -0.013 0.000 1.038 59 Y CA -1.157 56.966 58.100 0.038 0.000 1.089 59 Y CB 1.239 39.756 38.460 0.095 0.000 1.241 59 Y HN -0.143 nan 8.280 nan 0.000 0.468 60 R N 2.116 122.700 120.500 0.140 0.000 2.561 60 R HA 0.618 4.957 4.340 -0.000 0.000 0.297 60 R C -2.044 174.282 176.300 0.043 0.000 0.969 60 R CA -0.958 55.172 56.100 0.050 0.000 0.879 60 R CB 1.193 31.506 30.300 0.022 0.000 1.178 60 R HN 0.737 nan 8.270 nan 0.000 0.445 61 L N 5.504 126.741 121.223 0.022 0.000 2.278 61 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 61 L C -1.278 175.602 176.870 0.018 0.000 1.072 61 L CA -0.128 54.734 54.840 0.037 0.000 0.819 61 L CB 1.502 43.599 42.059 0.064 0.000 1.176 61 L HN 0.428 nan 8.230 nan 0.000 0.435 62 V N 5.859 125.783 119.914 0.017 0.000 2.394 62 V HA 0.886 5.006 4.120 -0.000 0.000 0.282 62 V C 0.364 176.467 176.094 0.016 0.000 1.031 62 V CA 0.078 62.382 62.300 0.007 0.000 0.881 62 V CB 0.630 32.454 31.823 0.001 0.000 0.982 62 V HN 1.031 nan 8.190 nan 0.000 0.451 63 A N 4.085 126.908 122.820 0.006 0.000 2.569 63 A HA 1.027 5.347 4.320 -0.000 0.000 0.290 63 A C -0.721 176.853 177.584 -0.017 0.000 1.136 63 A CA -0.340 51.703 52.037 0.011 0.000 0.710 63 A CB 1.986 20.997 19.000 0.018 0.000 1.303 63 A HN 1.371 nan 8.150 nan 0.000 0.413 64 A N 0.088 122.891 122.820 -0.029 0.000 2.371 64 A HA 0.639 4.959 4.320 -0.000 0.000 0.311 64 A C 0.645 178.170 177.584 -0.098 0.000 1.068 64 A CA -0.699 51.296 52.037 -0.069 0.000 0.744 64 A CB 0.943 19.885 19.000 -0.096 0.000 1.239 64 A HN 0.696 nan 8.150 nan 0.000 0.435 65 R N 1.548 121.974 120.500 -0.124 0.000 2.105 65 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 65 R C 2.083 178.266 176.300 -0.195 0.000 1.135 65 R CA 1.810 57.797 56.100 -0.187 0.000 0.967 65 R CB -0.924 29.279 30.300 -0.161 0.000 0.861 65 R HN 0.849 nan 8.270 nan 0.000 0.442 66 A N 0.353 123.086 122.820 -0.146 0.000 2.015 66 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 66 A C 1.266 178.823 177.584 -0.045 0.000 1.163 66 A CA 0.646 52.623 52.037 -0.101 0.000 0.646 66 A CB -0.340 18.549 19.000 -0.184 0.000 0.806 66 A HN 0.412 nan 8.150 nan 0.000 0.448 67 C N 1.671 120.926 119.300 -0.075 0.000 2.394 67 C HA 0.461 4.921 4.460 -0.000 0.000 0.362 67 C C -0.571 174.453 174.990 0.057 0.000 1.268 67 C CA -1.599 57.440 59.018 0.034 0.000 1.828 67 C CB 0.615 28.398 27.740 0.071 0.000 2.442 67 C HN 0.424 nan 8.230 nan 0.000 0.549 68 P HA -0.061 nan 4.420 nan 0.000 0.219 68 P C 0.998 178.197 177.300 -0.169 0.000 1.150 68 P CA 1.604 64.644 63.100 -0.101 0.000 0.814 68 P CB 0.015 31.566 31.700 -0.248 0.000 0.787 69 W N 1.276 122.605 121.300 0.049 0.000 2.358 69 W HA 0.028 4.688 4.660 -0.000 0.000 0.303 69 W C 2.782 179.276 176.519 -0.042 0.000 1.208 69 W CA 0.827 58.067 57.345 -0.174 0.000 1.274 69 W CB -1.637 27.437 29.460 -0.643 0.000 1.138 69 W HN -0.081 nan 8.180 nan 0.000 0.515 70 A N -0.358 122.596 122.820 0.224 0.000 1.930 70 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 70 A C 1.740 179.426 177.584 0.171 0.000 1.175 70 A CA 1.845 53.982 52.037 0.167 0.000 0.627 70 A CB -1.392 17.679 19.000 0.117 0.000 0.815 70 A HN 0.565 nan 8.150 nan 0.000 0.443 71 H N -0.416 118.677 119.070 0.039 0.000 2.353 71 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 71 H C 2.401 177.744 175.328 0.025 0.000 1.103 71 H CA 1.395 57.456 56.048 0.022 0.000 1.293 71 H CB 0.069 29.847 29.762 0.027 0.000 1.372 71 H HN 0.468 nan 8.280 nan 0.000 0.501 72 R N -0.485 120.090 120.500 0.125 0.000 2.103 72 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 72 R C 2.645 178.975 176.300 0.050 0.000 1.142 72 R CA 2.072 58.206 56.100 0.056 0.000 0.960 72 R CB -0.507 29.871 30.300 0.130 0.000 0.858 72 R HN 0.505 nan 8.270 nan 0.000 0.439 73 T N -1.704 112.909 114.554 0.099 0.000 2.904 73 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 73 T C 2.022 176.812 174.700 0.151 0.000 1.059 73 T CA 0.939 63.115 62.100 0.126 0.000 1.137 73 T CB -0.255 68.671 68.868 0.097 0.000 0.879 73 T HN -0.007 nan 8.240 nan 0.000 0.467 74 V N 1.284 121.255 119.914 0.095 0.000 2.379 74 V HA 0.021 4.141 4.120 -0.000 0.000 0.245 74 V C 2.649 178.718 176.094 -0.042 0.000 1.044 74 V CA 1.192 63.518 62.300 0.043 0.000 1.036 74 V CB -0.604 31.257 31.823 0.063 0.000 0.664 74 V HN 0.466 nan 8.190 nan 0.000 0.453 75 I N 0.157 120.670 120.570 -0.095 0.000 2.179 75 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 75 I C 2.544 178.507 176.117 -0.257 0.000 1.088 75 I CA 1.935 63.047 61.300 -0.314 0.000 1.357 75 I CB -0.634 37.013 38.000 -0.588 0.000 1.051 75 I HN 0.306 nan 8.210 nan 0.000 0.409 76 T N 0.165 114.645 114.554 -0.123 0.000 2.777 76 T HA -0.207 4.142 4.350 -0.000 0.000 0.266 76 T C 1.982 176.623 174.700 -0.098 0.000 1.040 76 T CA 1.345 63.417 62.100 -0.047 0.000 1.141 76 T CB -0.313 68.627 68.868 0.119 0.000 0.868 76 T HN 0.308 nan 8.240 nan 0.000 0.444 77 R N 0.998 121.431 120.500 -0.112 0.000 2.091 77 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 77 R C 2.555 178.698 176.300 -0.261 0.000 1.136 77 R CA 1.634 57.537 56.100 -0.329 0.000 0.959 77 R CB -0.146 29.970 30.300 -0.308 0.000 0.856 77 R HN 0.269 nan 8.270 nan 0.000 0.437 78 R N 0.350 120.733 120.500 -0.195 0.000 2.066 78 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 78 R C 2.366 178.556 176.300 -0.182 0.000 1.131 78 R CA 1.484 57.478 56.100 -0.176 0.000 0.955 78 R CB -0.347 29.859 30.300 -0.156 0.000 0.851 78 R HN 0.272 nan 8.270 nan 0.000 0.432 79 L N 0.519 121.627 121.223 -0.191 0.000 2.042 79 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 79 L C 2.153 178.889 176.870 -0.224 0.000 1.076 79 L CA 1.265 55.997 54.840 -0.180 0.000 0.749 79 L CB -0.248 41.733 42.059 -0.129 0.000 0.893 79 L HN 0.314 nan 8.230 nan 0.000 0.432 80 L N -0.812 120.258 121.223 -0.255 0.000 2.509 80 L HA 0.135 4.475 4.340 -0.000 0.000 0.222 80 L C 1.243 177.970 176.870 -0.239 0.000 1.123 80 L CA 0.444 55.074 54.840 -0.351 0.000 0.856 80 L CB -0.392 41.358 42.059 -0.514 0.000 0.985 80 L HN 0.472 nan 8.230 nan 0.000 0.456 81 G N 0.802 109.488 108.800 -0.190 0.000 2.256 81 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.272 81 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.272 81 G C 0.418 175.255 174.900 -0.106 0.000 1.076 81 G CA 0.012 45.037 45.100 -0.125 0.000 0.882 81 G HN 0.329 nan 8.290 nan 0.000 0.497 82 L N -0.772 120.331 121.223 -0.200 0.000 2.667 82 L HA 0.235 4.575 4.340 -0.000 0.000 0.232 82 L C 2.147 178.852 176.870 -0.275 0.000 1.138 82 L CA 0.230 54.915 54.840 -0.258 0.000 0.921 82 L CB 0.045 41.788 42.059 -0.526 0.000 1.180 82 L HN 0.359 nan 8.230 nan 0.000 0.487 83 E N 1.055 121.132 120.200 -0.206 0.000 2.204 83 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 83 E C 1.378 177.893 176.600 -0.141 0.000 0.990 83 E CA 1.225 57.522 56.400 -0.172 0.000 0.821 83 E CB -0.029 29.591 29.700 -0.133 0.000 0.750 83 E HN 0.571 nan 8.360 nan 0.000 0.477 84 N N 0.180 118.806 118.700 -0.124 0.000 2.398 84 N HA -0.076 4.663 4.740 -0.000 0.000 0.188 84 N C 1.389 176.818 175.510 -0.135 0.000 1.122 84 N CA 0.956 53.943 53.050 -0.104 0.000 0.866 84 N CB 0.371 38.815 38.487 -0.071 0.000 0.970 84 N HN 0.240 nan 8.380 nan 0.000 0.462 85 V N -3.627 116.179 119.914 -0.180 0.000 3.562 85 V HA 0.499 4.619 4.120 -0.000 0.000 0.270 85 V C 0.545 176.539 176.094 -0.166 0.000 1.418 85 V CA -0.192 61.974 62.300 -0.223 0.000 1.033 85 V CB 0.052 31.648 31.823 -0.379 0.000 0.820 85 V HN -0.001 nan 8.190 nan 0.000 0.441 86 I N 2.722 123.159 120.570 -0.222 0.000 2.418 86 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 86 I C 0.438 176.469 176.117 -0.144 0.000 1.008 86 I CA -0.404 60.781 61.300 -0.191 0.000 1.104 86 I CB 2.181 39.947 38.000 -0.389 0.000 1.264 86 I HN 0.303 nan 8.210 nan 0.000 0.438 87 S N 6.337 121.990 115.700 -0.079 0.000 2.634 87 S HA 0.635 5.105 4.470 -0.000 0.000 0.261 87 S C -0.600 173.965 174.600 -0.057 0.000 1.271 87 S CA -0.652 57.508 58.200 -0.067 0.000 0.985 87 S CB 1.709 64.882 63.200 -0.045 0.000 0.968 87 S HN 0.460 nan 8.310 nan 0.000 0.568 88 L N 0.557 121.750 121.223 -0.050 0.000 2.381 88 L HA 0.755 5.095 4.340 -0.000 0.000 0.274 88 L C -0.144 176.707 176.870 -0.031 0.000 0.988 88 L CA -0.066 54.750 54.840 -0.041 0.000 0.824 88 L CB 1.316 43.344 42.059 -0.051 0.000 1.263 88 L HN 0.979 nan 8.230 nan 0.000 0.410 89 G N 5.550 114.337 108.800 -0.021 0.000 2.478 89 G HA2 0.606 4.565 3.960 -0.000 0.000 0.317 89 G HA3 0.606 4.565 3.960 -0.000 0.000 0.317 89 G C -1.425 173.462 174.900 -0.021 0.000 1.259 89 G CA -0.521 44.567 45.100 -0.020 0.000 0.933 89 G HN 0.557 nan 8.290 nan 0.000 0.478 90 L N 2.887 124.094 121.223 -0.026 0.000 2.276 90 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 90 L C 0.786 177.639 176.870 -0.029 0.000 1.024 90 L CA -0.570 54.251 54.840 -0.032 0.000 0.826 90 L CB 1.576 43.611 42.059 -0.040 0.000 1.211 90 L HN 0.777 nan 8.230 nan 0.000 0.422 91 T N -0.551 113.985 114.554 -0.030 0.000 2.598 91 T HA 0.682 5.032 4.350 -0.000 0.000 0.254 91 T C 0.194 174.872 174.700 -0.037 0.000 0.889 91 T CA -0.515 61.569 62.100 -0.026 0.000 1.091 91 T CB 1.281 70.137 68.868 -0.020 0.000 1.437 91 T HN 0.430 nan 8.240 nan 0.000 0.542 92 G N 0.803 109.584 108.800 -0.032 0.000 2.451 92 G HA2 0.632 4.592 3.960 -0.000 0.000 0.303 92 G HA3 0.632 4.592 3.960 -0.000 0.000 0.303 92 G C -2.808 172.045 174.900 -0.078 0.000 1.166 92 G CA -1.504 43.568 45.100 -0.047 0.000 0.884 92 G HN 0.594 nan 8.290 nan 0.000 0.514 93 P HA 0.258 nan 4.420 nan 0.000 0.273 93 P C 0.731 178.003 177.300 -0.047 0.000 1.250 93 P CA 0.004 63.006 63.100 -0.163 0.000 0.793 93 P CB 1.135 32.556 31.700 -0.465 0.000 1.011 94 T N -5.300 109.220 114.554 -0.057 0.000 3.340 94 T HA 0.042 4.392 4.350 -0.000 0.000 0.272 94 T C 0.426 175.081 174.700 -0.074 0.000 0.965 94 T CA -0.043 61.999 62.100 -0.097 0.000 1.040 94 T CB -0.623 68.117 68.868 -0.214 0.000 1.183 94 T HN 0.311 nan 8.240 nan 0.000 0.478 95 H N 4.351 123.470 119.070 0.081 0.000 3.215 95 H HA 0.517 5.073 4.556 -0.000 0.000 0.253 95 H C -0.033 175.394 175.328 0.165 0.000 1.102 95 H CA 1.170 57.248 56.048 0.050 0.000 1.482 95 H CB -0.381 29.322 29.762 -0.097 0.000 1.542 95 H HN 0.805 nan 8.280 nan 0.000 0.498 134 T N 3.832 118.356 114.554 -0.049 0.000 2.916 134 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 134 T C 0.082 174.740 174.700 -0.069 0.000 1.025 134 T CA -0.081 61.954 62.100 -0.108 0.000 1.142 134 T CB 0.990 69.813 68.868 -0.075 0.000 0.947 134 T HN 0.873 nan 8.240 nan 0.000 0.544 135 V N 2.085 121.936 119.914 -0.104 0.000 2.815 135 V HA 0.824 4.944 4.120 -0.000 0.000 0.314 135 V C -2.673 173.508 176.094 0.146 0.000 1.064 135 V CA -2.873 59.435 62.300 0.014 0.000 0.952 135 V CB 1.880 33.708 31.823 0.008 0.000 1.020 135 V HN 0.613 nan 8.190 nan 0.000 0.439 136 P HA 0.599 nan 4.420 nan 0.000 0.276 136 P C -0.744 176.615 177.300 0.098 0.000 1.244 136 P CA -0.168 63.007 63.100 0.124 0.000 0.801 136 P CB 1.695 33.475 31.700 0.134 0.000 1.006 137 A N 2.029 124.875 122.820 0.043 0.000 2.549 137 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 137 A C -1.121 176.454 177.584 -0.016 0.000 1.061 137 A CA -0.784 51.256 52.037 0.006 0.000 0.690 137 A CB 1.021 20.018 19.000 -0.005 0.000 1.287 137 A HN 0.441 nan 8.150 nan 0.000 0.402 138 L N 1.842 123.029 121.223 -0.061 0.000 2.282 138 L HA 0.606 4.946 4.340 -0.000 0.000 0.288 138 L C -0.755 176.059 176.870 -0.092 0.000 1.033 138 L CA -0.774 54.027 54.840 -0.065 0.000 0.807 138 L CB 1.581 43.565 42.059 -0.124 0.000 1.209 138 L HN 0.457 nan 8.230 nan 0.000 0.423 139 V N 2.663 122.564 119.914 -0.021 0.000 2.604 139 V HA 0.224 4.344 4.120 -0.000 0.000 0.305 139 V C -0.006 176.123 176.094 0.058 0.000 1.043 139 V CA -0.784 61.504 62.300 -0.020 0.000 0.888 139 V CB 2.039 33.860 31.823 -0.004 0.000 0.995 139 V HN 0.721 nan 8.190 nan 0.000 0.429 140 E N 3.186 123.403 120.200 0.030 0.000 2.299 140 E HA 0.100 4.450 4.350 -0.000 0.000 0.272 140 E C 0.767 177.385 176.600 0.030 0.000 1.043 140 E CA -0.101 56.343 56.400 0.073 0.000 0.895 140 E CB 0.737 30.508 29.700 0.118 0.000 1.011 140 E HN 0.711 nan 8.360 nan 0.000 0.432 141 E N 2.315 122.514 120.200 -0.003 0.000 2.085 141 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 141 E C 1.905 178.504 176.600 -0.001 0.000 0.994 141 E CA 1.650 58.046 56.400 -0.007 0.000 0.801 141 E CB 0.020 29.705 29.700 -0.025 0.000 0.743 141 E HN 0.648 nan 8.360 nan 0.000 0.453 142 S N 1.001 116.700 115.700 -0.001 0.000 2.371 142 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 142 S C 2.205 176.818 174.600 0.022 0.000 1.029 142 S CA 1.367 59.571 58.200 0.007 0.000 0.978 142 S CB -0.232 62.971 63.200 0.006 0.000 0.833 142 S HN 0.243 nan 8.310 nan 0.000 0.466 143 S N 0.819 116.546 115.700 0.044 0.000 2.517 143 S HA 0.286 4.755 4.470 -0.000 0.000 0.214 143 S C 0.662 175.288 174.600 0.043 0.000 0.991 143 S CA 0.098 58.329 58.200 0.053 0.000 0.906 143 S CB -0.525 62.730 63.200 0.093 0.000 0.789 143 S HN 0.549 nan 8.310 nan 0.000 0.513 144 K N 0.601 121.022 120.400 0.034 0.000 3.193 144 K HA -0.172 4.148 4.320 -0.000 0.000 0.294 144 K C -0.565 176.050 176.600 0.025 0.000 1.185 144 K CA 0.926 57.227 56.287 0.023 0.000 0.866 144 K CB -1.473 31.036 32.500 0.015 0.000 1.227 144 K HN 0.494 nan 8.250 nan 0.000 0.467 145 K N 1.275 121.703 120.400 0.048 0.000 2.350 145 K HA 0.148 4.468 4.320 -0.000 0.000 0.279 145 K C 0.255 176.842 176.600 -0.022 0.000 1.027 145 K CA -0.227 56.089 56.287 0.048 0.000 0.969 145 K CB 1.046 33.634 32.500 0.147 0.000 0.954 145 K HN -0.120 nan 8.250 nan 0.000 0.474 146 V N 4.599 124.495 119.914 -0.031 0.000 2.439 146 V HA -0.052 4.067 4.120 -0.000 0.000 0.271 146 V C 1.393 177.395 176.094 -0.152 0.000 1.040 146 V CA 0.012 62.265 62.300 -0.079 0.000 1.002 146 V CB 1.055 32.850 31.823 -0.047 0.000 1.000 146 V HN 0.644 nan 8.190 nan 0.000 0.477 147 V N 3.563 123.291 119.914 -0.311 0.000 2.379 147 V HA 0.046 4.166 4.120 -0.000 0.000 0.243 147 V C 0.998 176.912 176.094 -0.299 0.000 1.035 147 V CA 1.821 63.796 62.300 -0.540 0.000 1.035 147 V CB 0.312 31.551 31.823 -0.974 0.000 0.673 147 V HN 0.912 nan 8.190 nan 0.000 0.457 148 T N 0.428 114.842 114.554 -0.234 0.000 2.982 148 T HA 0.390 4.740 4.350 -0.000 0.000 0.321 148 T C -0.758 173.875 174.700 -0.112 0.000 1.229 148 T CA -0.278 61.718 62.100 -0.173 0.000 1.044 148 T CB 1.443 70.206 68.868 -0.175 0.000 1.184 148 T HN 0.414 nan 8.240 nan 0.000 0.477 149 N N 1.632 120.281 118.700 -0.084 0.000 2.299 149 N HA 0.213 4.953 4.740 -0.000 0.000 0.246 149 N C -0.759 174.815 175.510 0.106 0.000 1.254 149 N CA -0.507 52.565 53.050 0.035 0.000 0.879 149 N CB 0.472 39.009 38.487 0.084 0.000 1.214 149 N HN 0.505 nan 8.380 nan 0.000 0.510 150 D N 0.758 121.146 120.400 -0.020 0.000 2.483 150 D HA 0.018 4.657 4.640 -0.000 0.000 0.220 150 D C 0.927 177.151 176.300 -0.127 0.000 1.173 150 D CA -0.688 53.299 54.000 -0.022 0.000 0.964 150 D CB -0.007 40.747 40.800 -0.077 0.000 1.046 150 D HN 0.379 nan 8.370 nan 0.000 0.517 151 Y N 2.440 122.727 120.300 -0.021 0.000 2.274 151 Y HA 0.104 4.654 4.550 -0.000 0.000 0.290 151 Y C -1.085 174.766 175.900 -0.081 0.000 1.145 151 Y CA 0.312 58.387 58.100 -0.042 0.000 1.203 151 Y CB -1.825 36.659 38.460 0.041 0.000 0.984 151 Y HN 0.283 nan 8.280 nan 0.000 0.533 152 P HA -0.152 nan 4.420 nan 0.000 0.217 152 P C 1.915 179.084 177.300 -0.218 0.000 1.150 152 P CA 2.213 65.136 63.100 -0.294 0.000 0.832 152 P CB -0.008 31.442 31.700 -0.418 0.000 0.787 153 S N -1.421 114.151 115.700 -0.214 0.000 2.428 153 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 153 S C 1.814 176.291 174.600 -0.205 0.000 1.014 153 S CA 0.541 58.639 58.200 -0.170 0.000 0.957 153 S CB -0.957 62.167 63.200 -0.127 0.000 0.784 153 S HN -0.060 nan 8.310 nan 0.000 0.499 154 I N 1.662 122.074 120.570 -0.262 0.000 2.202 154 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 154 I C 2.811 178.531 176.117 -0.661 0.000 1.091 154 I CA 1.730 62.745 61.300 -0.474 0.000 1.368 154 I CB -0.828 36.896 38.000 -0.460 0.000 1.058 154 I HN 0.485 nan 8.210 nan 0.000 0.410 155 T N -0.290 114.025 114.554 -0.398 0.000 2.777 155 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 155 T C 1.926 176.536 174.700 -0.151 0.000 1.040 155 T CA 0.763 62.711 62.100 -0.253 0.000 1.141 155 T CB -0.421 68.387 68.868 -0.099 0.000 0.868 155 T HN 0.052 nan 8.240 nan 0.000 0.444 156 I N 2.656 123.105 120.570 -0.202 0.000 2.163 156 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 156 I C 2.117 178.222 176.117 -0.019 0.000 1.085 156 I CA 1.473 62.646 61.300 -0.212 0.000 1.347 156 I CB -1.228 36.599 38.000 -0.288 0.000 1.044 156 I HN 0.230 nan 8.210 nan 0.000 0.408 157 D N 0.375 120.771 120.400 -0.006 0.000 2.183 157 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 157 D C 2.175 178.736 176.300 0.436 0.000 0.969 157 D CA 0.773 54.863 54.000 0.151 0.000 0.842 157 D CB -0.227 40.634 40.800 0.102 0.000 0.957 157 D HN 0.127 nan 8.370 nan 0.000 0.484 158 F N 1.647 121.703 119.950 0.176 0.000 2.120 158 F HA -0.139 4.387 4.527 -0.000 0.000 0.300 158 F C 2.210 178.203 175.800 0.322 0.000 1.095 158 F CA 0.741 58.832 58.000 0.152 0.000 1.249 158 F CB -0.929 38.036 39.000 -0.059 0.000 0.995 158 F HN 0.041 nan 8.300 nan 0.000 0.480 159 N N 0.075 119.025 118.700 0.416 0.000 2.171 159 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 159 N C 1.993 177.741 175.510 0.397 0.000 1.021 159 N CA 1.120 54.399 53.050 0.383 0.000 0.854 159 N CB -0.195 38.440 38.487 0.247 0.000 0.994 159 N HN 0.289 nan 8.380 nan 0.000 0.426 160 L N 0.398 121.797 121.223 0.294 0.000 2.425 160 L HA 0.134 4.474 4.340 -0.000 0.000 0.215 160 L C 1.680 178.628 176.870 0.131 0.000 1.065 160 L CA 0.479 55.440 54.840 0.201 0.000 0.842 160 L CB 0.027 42.196 42.059 0.183 0.000 1.033 160 L HN -0.088 nan 8.230 nan 0.000 0.474 161 E N -0.708 119.598 120.200 0.178 0.000 2.276 161 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 161 E C 1.255 177.826 176.600 -0.047 0.000 0.983 161 E CA 0.606 57.028 56.400 0.036 0.000 0.861 161 E CB 0.084 29.785 29.700 0.003 0.000 0.817 161 E HN 0.457 nan 8.360 nan 0.000 0.485 162 W N 1.601 122.941 121.300 0.066 0.000 3.388 162 W HA 0.228 4.888 4.660 -0.000 0.000 0.324 162 W C 1.765 178.125 176.519 -0.264 0.000 1.250 162 W CA -0.425 56.958 57.345 0.064 0.000 1.809 162 W CB 0.244 29.842 29.460 0.230 0.000 1.083 162 W HN -0.015 nan 8.180 nan 0.000 0.685 163 K N 0.901 121.068 120.400 -0.388 0.000 2.089 163 K HA -0.315 4.005 4.320 -0.000 0.000 0.210 163 K C 2.162 178.495 176.600 -0.446 0.000 1.048 163 K CA 2.178 57.983 56.287 -0.803 0.000 0.926 163 K CB -0.252 32.023 32.500 -0.375 0.000 0.714 163 K HN 0.393 nan 8.250 nan 0.000 0.448 164 Q N -0.459 119.130 119.800 -0.350 0.000 2.297 164 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 164 Q C 0.899 176.658 176.000 -0.403 0.000 0.981 164 Q CA 1.415 56.966 55.803 -0.420 0.000 0.876 164 Q CB -0.070 28.296 28.738 -0.621 0.000 0.921 164 Q HN 0.274 nan 8.270 nan 0.000 0.446 165 F N 0.342 120.323 119.950 0.052 0.000 2.678 165 F HA 0.310 4.837 4.527 -0.000 0.000 0.305 165 F C 0.281 176.194 175.800 0.188 0.000 1.090 165 F CA -0.796 57.290 58.000 0.143 0.000 1.272 165 F CB 0.041 39.198 39.000 0.261 0.000 1.060 165 F HN 0.029 nan 8.300 nan 0.000 0.576 166 H N 0.968 120.152 119.070 0.190 0.000 2.871 166 H HA 0.075 4.631 4.556 -0.000 0.000 0.355 166 H C 0.947 176.309 175.328 0.057 0.000 1.092 166 H CA -0.588 55.517 56.048 0.094 0.000 1.420 166 H CB 0.670 30.468 29.762 0.059 0.000 1.400 166 H HN -0.006 nan 8.280 nan 0.000 0.604 167 R N 2.525 123.098 120.500 0.123 0.000 2.638 167 R HA -0.101 4.238 4.340 -0.000 0.000 0.268 167 R C -0.043 176.285 176.300 0.047 0.000 1.006 167 R CA -0.192 55.936 56.100 0.046 0.000 1.088 167 R CB 0.393 30.675 30.300 -0.029 0.000 0.950 167 R HN 0.669 nan 8.270 nan 0.000 0.419 168 E N 2.193 122.412 120.200 0.031 0.000 2.417 168 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 168 E C 0.463 177.059 176.600 -0.007 0.000 1.000 168 E CA 1.388 57.800 56.400 0.019 0.000 0.919 168 E CB 0.432 30.138 29.700 0.011 0.000 0.955 168 E HN 0.917 nan 8.360 nan 0.000 0.455 169 G N 2.801 111.598 108.800 -0.005 0.000 2.143 169 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 169 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 169 G C 0.385 175.243 174.900 -0.069 0.000 0.981 169 G CA 0.114 45.195 45.100 -0.032 0.000 0.665 169 G HN 0.815 nan 8.290 nan 0.000 0.528 170 A N 0.851 123.640 122.820 -0.052 0.000 2.507 170 A HA 0.563 4.883 4.320 -0.000 0.000 0.235 170 A C -0.699 176.824 177.584 -0.101 0.000 1.070 170 A CA 0.127 52.095 52.037 -0.116 0.000 0.768 170 A CB 0.106 19.036 19.000 -0.117 0.000 1.011 170 A HN 0.379 nan 8.150 nan 0.000 0.502 171 P HA 0.062 nan 4.420 nan 0.000 0.272 171 P C -0.741 176.571 177.300 0.018 0.000 1.223 171 P CA -0.492 62.577 63.100 -0.051 0.000 0.784 171 P CB 0.464 32.165 31.700 0.001 0.000 0.923 172 N N 2.403 121.141 118.700 0.064 0.000 2.482 172 N HA 0.097 4.837 4.740 -0.000 0.000 0.242 172 N C 0.709 176.298 175.510 0.131 0.000 1.100 172 N CA -0.081 53.033 53.050 0.106 0.000 0.946 172 N CB -0.440 38.103 38.487 0.094 0.000 1.227 172 N HN 0.324 nan 8.380 nan 0.000 0.508 173 L N 2.235 123.549 121.223 0.152 0.000 2.558 173 L HA 0.103 4.442 4.340 -0.000 0.000 0.225 173 L C 0.014 177.045 176.870 0.267 0.000 1.128 173 L CA 0.331 55.277 54.840 0.177 0.000 0.868 173 L CB -0.110 42.033 42.059 0.139 0.000 1.006 173 L HN 0.454 nan 8.230 nan 0.000 0.454 174 Y N 1.106 121.462 120.300 0.094 0.000 2.477 174 Y HA 0.380 4.929 4.550 -0.000 0.000 0.340 174 Y C -2.629 173.321 175.900 0.084 0.000 0.987 174 Y CA -3.390 54.764 58.100 0.090 0.000 1.127 174 Y CB 0.392 38.907 38.460 0.091 0.000 1.139 174 Y HN -0.099 nan 8.280 nan 0.000 0.637 175 P HA 0.197 nan 4.420 nan 0.000 0.271 175 P C 0.692 177.911 177.300 -0.135 0.000 1.216 175 P CA 0.454 63.537 63.100 -0.027 0.000 0.771 175 P CB 1.440 33.157 31.700 0.029 0.000 0.864 176 A N 3.938 126.696 122.820 -0.102 0.000 1.927 176 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 176 A C 1.609 179.135 177.584 -0.097 0.000 1.185 176 A CA 1.964 53.931 52.037 -0.117 0.000 0.639 176 A CB -1.193 17.777 19.000 -0.051 0.000 0.820 176 A HN 0.599 nan 8.150 nan 0.000 0.451 177 E N -0.283 119.887 120.200 -0.051 0.000 2.478 177 E HA 0.083 4.432 4.350 -0.000 0.000 0.198 177 E C 1.344 177.928 176.600 -0.026 0.000 1.046 177 E CA 0.517 56.901 56.400 -0.027 0.000 0.870 177 E CB -0.126 29.573 29.700 -0.002 0.000 0.818 177 E HN 0.662 nan 8.360 nan 0.000 0.527 178 L N -0.390 120.803 121.223 -0.049 0.000 2.664 178 L HA 0.244 4.584 4.340 -0.000 0.000 0.233 178 L C 1.879 178.715 176.870 -0.057 0.000 1.113 178 L CA -0.068 54.756 54.840 -0.026 0.000 0.896 178 L CB 0.138 42.204 42.059 0.011 0.000 1.163 178 L HN 0.001 nan 8.230 nan 0.000 0.497 179 R N 0.587 120.992 120.500 -0.159 0.000 2.096 179 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 179 R C 1.992 178.271 176.300 -0.034 0.000 1.127 179 R CA 1.531 57.503 56.100 -0.214 0.000 0.968 179 R CB -0.070 29.988 30.300 -0.404 0.000 0.861 179 R HN 0.352 nan 8.270 nan 0.000 0.440 180 E N 1.058 121.245 120.200 -0.023 0.000 2.047 180 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 180 E C 0.794 177.417 176.600 0.038 0.000 0.987 180 E CA 0.620 57.029 56.400 0.014 0.000 0.799 180 E CB 0.204 29.908 29.700 0.006 0.000 0.752 180 E HN 0.224 nan 8.360 nan 0.000 0.449 184 P HA 0.114 nan 4.420 nan 0.000 0.217 184 P C 0.912 178.287 177.300 0.125 0.000 1.151 184 P CA 1.122 64.273 63.100 0.084 0.000 0.828 184 P CB -0.235 31.496 31.700 0.052 0.000 0.788 188 R N 1.417 122.018 120.500 0.168 0.000 2.081 188 R HA 0.050 4.390 4.340 -0.000 0.000 0.235 188 R C 1.995 178.427 176.300 0.221 0.000 1.131 188 R CA 1.896 58.053 56.100 0.095 0.000 0.960 188 R CB -0.216 29.995 30.300 -0.148 0.000 0.856 188 R HN 0.312 nan 8.270 nan 0.000 0.436 189 I N 0.227 121.007 120.570 0.350 0.000 2.226 189 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 189 I C 2.153 178.448 176.117 0.297 0.000 1.100 189 I CA 1.160 62.659 61.300 0.332 0.000 1.374 189 I CB -0.365 37.824 38.000 0.314 0.000 1.057 189 I HN 0.191 nan 8.210 nan 0.000 0.413 190 F N 2.045 122.117 119.950 0.203 0.000 2.046 190 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 190 F C 2.845 178.762 175.800 0.194 0.000 1.123 190 F CA 2.394 60.533 58.000 0.231 0.000 1.199 190 F CB -0.785 38.343 39.000 0.214 0.000 0.972 190 F HN 0.149 nan 8.300 nan 0.000 0.474 191 T N -2.583 111.980 114.554 0.014 0.000 2.942 191 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 191 T C 1.548 176.194 174.700 -0.090 0.000 1.062 191 T CA 1.235 63.247 62.100 -0.147 0.000 1.139 191 T CB -0.317 68.556 68.868 0.010 0.000 0.883 191 T HN 0.285 nan 8.240 nan 0.000 0.468 192 E N 0.486 120.681 120.200 -0.008 0.000 2.364 192 E HA 0.231 4.581 4.350 -0.000 0.000 0.196 192 E C 2.002 178.585 176.600 -0.029 0.000 0.990 192 E CA 0.317 56.708 56.400 -0.014 0.000 0.886 192 E CB 0.425 30.133 29.700 0.013 0.000 0.866 192 E HN 0.508 nan 8.360 nan 0.000 0.493 193 V N 0.508 120.426 119.914 0.007 0.000 3.054 193 V HA 0.012 4.131 4.120 -0.000 0.000 0.227 193 V C 1.643 177.739 176.094 0.005 0.000 1.252 193 V CA 0.558 62.849 62.300 -0.014 0.000 1.279 193 V CB -0.535 31.299 31.823 0.019 0.000 1.118 193 V HN 0.070 nan 8.190 nan 0.000 0.504 194 N N 1.579 120.326 118.700 0.078 0.000 2.036 194 N HA -0.201 4.538 4.740 -0.000 0.000 0.195 194 N C 1.477 177.101 175.510 0.190 0.000 1.037 194 N CA 1.802 54.919 53.050 0.112 0.000 0.855 194 N CB -0.140 38.528 38.487 0.301 0.000 1.033 194 N HN 0.388 nan 8.380 nan 0.000 0.423 195 N N -0.071 118.678 118.700 0.082 0.000 2.416 195 N HA 0.012 4.751 4.740 -0.000 0.000 0.177 195 N C 1.770 177.314 175.510 0.056 0.000 1.036 195 N CA 0.425 53.531 53.050 0.094 0.000 0.901 195 N CB -0.203 38.146 38.487 -0.229 0.000 0.976 195 N HN 0.260 nan 8.380 nan 0.000 0.444 196 G N 1.204 109.984 108.800 -0.033 0.000 2.442 196 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 196 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 196 G C 1.709 176.534 174.900 -0.124 0.000 1.141 196 G CA 1.371 46.426 45.100 -0.076 0.000 0.763 196 G HN 0.288 nan 8.290 nan 0.000 0.554 197 V N -2.100 117.695 119.914 -0.198 0.000 2.407 197 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 197 V C 2.379 178.174 176.094 -0.497 0.000 1.055 197 V CA 1.580 63.655 62.300 -0.374 0.000 1.049 197 V CB -1.082 30.260 31.823 -0.801 0.000 0.662 197 V HN 0.342 nan 8.190 nan 0.000 0.455 198 Y N 0.863 120.964 120.300 -0.332 0.000 2.200 198 Y HA -0.019 4.531 4.550 -0.000 0.000 0.290 198 Y C 2.987 178.664 175.900 -0.370 0.000 1.137 198 Y CA 2.135 59.956 58.100 -0.465 0.000 1.163 198 Y CB -0.416 38.042 38.460 -0.003 0.000 0.988 198 Y HN 0.114 nan 8.280 nan 0.000 0.518 199 R N -0.316 120.161 120.500 -0.039 0.000 2.120 199 R HA -0.138 4.201 4.340 -0.000 0.000 0.234 199 R C 1.776 178.022 176.300 -0.090 0.000 1.123 199 R CA 1.839 57.921 56.100 -0.030 0.000 0.975 199 R CB -0.256 30.032 30.300 -0.021 0.000 0.866 199 R HN 0.265 nan 8.270 nan 0.000 0.446 200 T N -1.094 113.367 114.554 -0.156 0.000 2.851 200 T HA -0.011 4.339 4.350 -0.000 0.000 0.262 200 T C 1.611 176.249 174.700 -0.104 0.000 1.043 200 T CA 1.208 63.252 62.100 -0.093 0.000 1.140 200 T CB -0.148 68.692 68.868 -0.046 0.000 0.872 200 T HN 0.508 nan 8.240 nan 0.000 0.446 201 G N 0.300 108.809 108.800 -0.486 0.000 2.408 201 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.215 201 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.215 201 G C 0.773 175.289 174.900 -0.639 0.000 1.156 201 G CA 0.072 44.729 45.100 -0.738 0.000 0.793 201 G HN 0.436 nan 8.290 nan 0.000 0.535 202 F N 1.878 121.582 119.950 -0.410 0.000 2.660 202 F HA 0.574 5.101 4.527 -0.000 0.000 0.302 202 F C 1.590 177.325 175.800 -0.109 0.000 1.103 202 F CA -1.344 56.524 58.000 -0.221 0.000 1.340 202 F CB -0.411 38.475 39.000 -0.190 0.000 1.048 202 F HN 0.106 nan 8.300 nan 0.000 0.551 203 A N 0.398 123.255 122.820 0.061 0.000 2.587 203 A HA 0.326 4.646 4.320 -0.000 0.000 0.235 203 A C 1.747 179.371 177.584 0.067 0.000 1.044 203 A CA 0.805 52.884 52.037 0.071 0.000 0.754 203 A CB -0.110 18.954 19.000 0.107 0.000 0.968 203 A HN 0.502 nan 8.150 nan 0.000 0.509 204 G N 0.629 109.460 108.800 0.051 0.000 2.986 204 G HA2 0.382 4.341 3.960 -0.000 0.000 0.213 204 G HA3 0.382 4.341 3.960 -0.000 0.000 0.213 204 G C 0.491 175.409 174.900 0.030 0.000 1.156 204 G CA 0.920 46.041 45.100 0.036 0.000 0.763 204 G HN 1.537 nan 8.290 nan 0.000 0.547 205 S N -1.808 113.915 115.700 0.038 0.000 2.596 205 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 205 S C 0.421 175.051 174.600 0.049 0.000 1.155 205 S CA -0.474 57.744 58.200 0.031 0.000 0.827 205 S CB 1.948 65.163 63.200 0.025 0.000 1.130 205 S HN -0.087 nan 8.310 nan 0.000 0.467 206 Q N 0.840 120.661 119.800 0.034 0.000 2.077 206 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 206 Q C 1.485 177.533 176.000 0.079 0.000 0.989 206 Q CA 2.582 58.413 55.803 0.046 0.000 0.853 206 Q CB -0.610 28.136 28.738 0.015 0.000 0.907 206 Q HN 0.825 nan 8.270 nan 0.000 0.418 207 E N -0.303 119.926 120.200 0.048 0.000 2.077 207 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 207 E C 1.812 178.438 176.600 0.044 0.000 0.989 207 E CA 1.327 57.751 56.400 0.039 0.000 0.800 207 E CB -0.512 29.203 29.700 0.024 0.000 0.746 207 E HN 0.471 nan 8.360 nan 0.000 0.452 208 A N 0.331 123.181 122.820 0.049 0.000 1.933 208 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 208 A C 2.062 179.677 177.584 0.052 0.000 1.175 208 A CA 1.973 54.036 52.037 0.043 0.000 0.628 208 A CB -0.760 18.264 19.000 0.041 0.000 0.814 208 A HN 0.442 nan 8.150 nan 0.000 0.444 209 H N 0.357 119.433 119.070 0.009 0.000 2.326 209 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 209 H C 1.961 177.316 175.328 0.044 0.000 1.081 209 H CA 1.952 58.010 56.048 0.016 0.000 1.334 209 H CB -0.157 29.599 29.762 -0.011 0.000 1.385 209 H HN 0.389 nan 8.280 nan 0.000 0.504 210 N N 0.431 119.117 118.700 -0.023 0.000 2.061 210 N HA -0.173 4.566 4.740 -0.000 0.000 0.193 210 N C 1.929 177.429 175.510 -0.017 0.000 1.030 210 N CA 1.595 54.615 53.050 -0.051 0.000 0.856 210 N CB -0.413 38.084 38.487 0.017 0.000 1.023 210 N HN 0.475 nan 8.380 nan 0.000 0.424 211 E N 0.684 120.884 120.200 -0.001 0.000 2.072 211 E HA 0.105 4.455 4.350 -0.000 0.000 0.190 211 E C 1.785 178.395 176.600 0.017 0.000 0.982 211 E CA 1.095 57.507 56.400 0.020 0.000 0.803 211 E CB -0.459 29.250 29.700 0.015 0.000 0.755 211 E HN 0.294 nan 8.360 nan 0.000 0.453 212 A N -0.139 122.672 122.820 -0.016 0.000 1.908 212 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 212 A C 2.276 179.860 177.584 0.001 0.000 1.181 212 A CA 1.720 53.742 52.037 -0.026 0.000 0.627 212 A CB -1.101 17.869 19.000 -0.050 0.000 0.818 212 A HN 0.517 nan 8.150 nan 0.000 0.445 213 Y N 0.563 120.758 120.300 -0.175 0.000 2.181 213 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 213 Y C 2.330 178.302 175.900 0.120 0.000 1.146 213 Y CA 2.357 60.426 58.100 -0.052 0.000 1.164 213 Y CB -0.291 38.045 38.460 -0.206 0.000 0.982 213 Y HN 0.311 nan 8.280 nan 0.000 0.515 214 K N 0.164 120.747 120.400 0.304 0.000 2.032 214 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 214 K C 2.278 178.938 176.600 0.101 0.000 1.048 214 K CA 1.772 58.192 56.287 0.222 0.000 0.927 214 K CB -0.160 32.441 32.500 0.168 0.000 0.712 214 K HN 0.305 nan 8.250 nan 0.000 0.441 215 R N 0.264 120.792 120.500 0.046 0.000 2.081 215 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 215 R C 2.402 178.675 176.300 -0.045 0.000 1.131 215 R CA 1.336 57.438 56.100 0.002 0.000 0.960 215 R CB -0.440 29.852 30.300 -0.013 0.000 0.856 215 R HN 0.202 nan 8.270 nan 0.000 0.436 216 L N -0.311 120.844 121.223 -0.114 0.000 2.017 216 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 216 L C 1.564 178.191 176.870 -0.404 0.000 1.073 216 L CA 1.762 56.434 54.840 -0.279 0.000 0.745 216 L CB -0.404 41.425 42.059 -0.384 0.000 0.894 216 L HN 0.171 nan 8.230 nan 0.000 0.432 217 W N -1.584 119.615 121.300 -0.167 0.000 2.518 217 W HA 0.025 4.685 4.660 -0.000 0.000 0.273 217 W C 2.420 178.906 176.519 -0.055 0.000 1.247 217 W CA 0.877 58.125 57.345 -0.163 0.000 1.288 217 W CB -0.345 28.936 29.460 -0.298 0.000 1.107 217 W HN -0.116 nan 8.180 nan 0.000 0.586 218 V N 0.722 120.713 119.914 0.128 0.000 2.287 218 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 218 V C 2.307 178.481 176.094 0.135 0.000 1.053 218 V CA 2.214 64.581 62.300 0.113 0.000 1.027 218 V CB -1.363 30.499 31.823 0.066 0.000 0.646 218 V HN 0.223 nan 8.190 nan 0.000 0.447 219 A N -0.677 122.201 122.820 0.096 0.000 1.897 219 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 219 A C 2.180 179.871 177.584 0.179 0.000 1.181 219 A CA 1.428 53.600 52.037 0.225 0.000 0.620 219 A CB -0.454 18.637 19.000 0.152 0.000 0.821 219 A HN 0.491 nan 8.150 nan 0.000 0.443 220 L N -0.415 120.770 121.223 -0.065 0.000 2.083 220 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 220 L C 1.959 178.819 176.870 -0.017 0.000 1.083 220 L CA 1.300 56.038 54.840 -0.170 0.000 0.752 220 L CB -0.599 41.145 42.059 -0.527 0.000 0.899 220 L HN 0.300 nan 8.230 nan 0.000 0.433 221 D N -0.759 119.709 120.400 0.112 0.000 2.144 221 D HA -0.229 4.411 4.640 -0.000 0.000 0.199 221 D C 1.709 178.080 176.300 0.118 0.000 0.984 221 D CA 1.004 55.081 54.000 0.129 0.000 0.834 221 D CB -0.199 40.698 40.800 0.161 0.000 0.955 221 D HN 0.459 nan 8.370 nan 0.000 0.465 222 W N 1.721 123.013 121.300 -0.012 0.000 2.358 222 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 222 W C 1.792 178.286 176.519 -0.041 0.000 1.208 222 W CA 1.027 58.359 57.345 -0.021 0.000 1.274 222 W CB -0.606 28.842 29.460 -0.019 0.000 1.138 222 W HN -0.090 nan 8.180 nan 0.000 0.515 223 L N 0.564 121.480 121.223 -0.511 0.000 2.093 223 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 223 L C 2.561 179.161 176.870 -0.450 0.000 1.085 223 L CA 1.901 56.281 54.840 -0.766 0.000 0.755 223 L CB -1.010 40.697 42.059 -0.587 0.000 0.904 223 L HN 0.024 nan 8.230 nan 0.000 0.435 224 E N 0.765 120.816 120.200 -0.248 0.000 2.085 224 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 224 E C 1.699 178.216 176.600 -0.139 0.000 0.994 224 E CA 1.943 58.252 56.400 -0.152 0.000 0.801 224 E CB -0.095 29.573 29.700 -0.052 0.000 0.743 224 E HN 0.408 nan 8.360 nan 0.000 0.453 225 D N -0.577 119.755 120.400 -0.112 0.000 2.117 225 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 225 D C 2.106 178.333 176.300 -0.122 0.000 0.982 225 D CA 1.311 55.267 54.000 -0.073 0.000 0.828 225 D CB -0.144 40.659 40.800 0.006 0.000 0.967 225 D HN 0.136 nan 8.370 nan 0.000 0.464 226 R N -0.234 120.126 120.500 -0.234 0.000 2.096 226 R HA -0.037 4.302 4.340 -0.000 0.000 0.235 226 R C 1.910 178.075 176.300 -0.225 0.000 1.127 226 R CA 0.952 56.908 56.100 -0.240 0.000 0.968 226 R CB -0.221 29.806 30.300 -0.455 0.000 0.861 226 R HN 0.275 nan 8.270 nan 0.000 0.440 227 L N 1.050 122.102 121.223 -0.285 0.000 2.599 227 L HA 0.025 4.365 4.340 -0.000 0.000 0.230 227 L C 2.068 178.835 176.870 -0.171 0.000 1.141 227 L CA 0.407 55.087 54.840 -0.266 0.000 0.877 227 L CB 0.121 41.946 42.059 -0.391 0.000 1.009 227 L HN 0.299 nan 8.230 nan 0.000 0.447 228 S N -1.637 113.985 115.700 -0.129 0.000 2.453 228 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 228 S C 1.639 176.194 174.600 -0.076 0.000 1.005 228 S CA 1.091 59.239 58.200 -0.086 0.000 0.949 228 S CB -0.313 62.851 63.200 -0.060 0.000 0.774 228 S HN 0.503 nan 8.310 nan 0.000 0.510 229 T N -1.853 112.653 114.554 -0.080 0.000 3.043 229 T HA 0.459 4.809 4.350 -0.000 0.000 0.272 229 T C 0.228 174.882 174.700 -0.076 0.000 0.990 229 T CA -0.703 61.358 62.100 -0.065 0.000 0.897 229 T CB 0.138 68.980 68.868 -0.043 0.000 1.111 229 T HN 0.238 nan 8.240 nan 0.000 0.529 230 R N 0.368 120.807 120.500 -0.102 0.000 2.628 230 R HA 0.569 4.909 4.340 -0.000 0.000 0.288 230 R C 0.778 176.979 176.300 -0.165 0.000 0.980 230 R CA -0.873 55.163 56.100 -0.107 0.000 0.891 230 R CB 1.962 32.211 30.300 -0.085 0.000 1.188 230 R HN -0.020 nan 8.270 nan 0.000 0.450 231 R N 1.272 121.640 120.500 -0.219 0.000 2.081 231 R HA -0.044 4.295 4.340 -0.000 0.000 0.235 231 R C -0.204 175.751 176.300 -0.575 0.000 1.131 231 R CA 1.741 57.577 56.100 -0.440 0.000 0.960 231 R CB 0.190 30.139 30.300 -0.586 0.000 0.856 231 R HN 0.483 nan 8.270 nan 0.000 0.436 232 Y N -1.127 119.183 120.300 0.018 0.000 2.662 232 Y HA 0.329 4.879 4.550 -0.000 0.000 0.335 232 Y C 0.334 176.241 175.900 0.011 0.000 1.066 232 Y CA -1.257 56.912 58.100 0.115 0.000 1.116 232 Y CB 0.628 39.151 38.460 0.105 0.000 1.308 232 Y HN -0.203 nan 8.280 nan 0.000 0.502 236 D N 0.508 120.845 120.400 -0.105 0.000 2.277 236 D HA 0.175 4.814 4.640 -0.000 0.000 0.208 236 D C 0.242 176.401 176.300 -0.236 0.000 0.962 236 D CA 0.994 54.825 54.000 -0.281 0.000 0.865 236 D CB 0.045 40.509 40.800 -0.559 0.000 0.939 236 D HN 0.324 nan 8.370 nan 0.000 0.510 237 H N -0.990 118.229 119.070 0.250 0.000 2.865 237 H HA 0.361 4.917 4.556 -0.000 0.000 0.372 237 H C 0.162 175.393 175.328 -0.161 0.000 1.173 237 H CA -0.901 55.187 56.048 0.068 0.000 1.147 237 H CB 1.113 30.895 29.762 0.034 0.000 1.805 237 H HN -0.187 nan 8.280 nan 0.000 0.553 238 I N 2.092 122.388 120.570 -0.456 0.000 2.710 238 I HA 0.021 4.191 4.170 -0.000 0.000 0.286 238 I C 0.968 177.063 176.117 -0.037 0.000 1.181 238 I CA 0.686 61.714 61.300 -0.452 0.000 1.430 238 I CB 0.467 38.136 38.000 -0.552 0.000 1.367 238 I HN 0.618 nan 8.210 nan 0.000 0.577 239 T N 0.469 115.052 114.554 0.048 0.000 2.864 239 T HA 0.270 4.620 4.350 -0.000 0.000 0.289 239 T C 0.637 175.434 174.700 0.161 0.000 1.082 239 T CA -0.754 61.429 62.100 0.139 0.000 1.009 239 T CB 1.673 70.645 68.868 0.172 0.000 1.234 239 T HN 0.580 nan 8.240 nan 0.000 0.526 240 E N 0.907 121.219 120.200 0.186 0.000 2.136 240 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 240 E C 2.182 178.882 176.600 0.167 0.000 1.019 240 E CA 2.426 58.915 56.400 0.148 0.000 0.819 240 E CB -0.916 28.851 29.700 0.113 0.000 0.739 240 E HN 0.777 nan 8.360 nan 0.000 0.458 241 A N 0.750 123.689 122.820 0.198 0.000 1.908 241 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 241 A C 1.944 179.667 177.584 0.231 0.000 1.181 241 A CA 1.941 54.102 52.037 0.207 0.000 0.627 241 A CB -0.690 18.430 19.000 0.200 0.000 0.818 241 A HN 0.387 nan 8.150 nan 0.000 0.445 242 D N -0.052 120.493 120.400 0.243 0.000 2.144 242 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 242 D C 1.828 178.320 176.300 0.320 0.000 0.978 242 D CA 1.214 55.398 54.000 0.306 0.000 0.833 242 D CB -0.307 40.620 40.800 0.213 0.000 0.961 242 D HN 0.539 nan 8.370 nan 0.000 0.470 243 I N 0.862 121.588 120.570 0.260 0.000 2.454 243 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 243 I C 2.387 178.620 176.117 0.195 0.000 1.156 243 I CA 0.919 62.338 61.300 0.198 0.000 1.433 243 I CB -0.040 37.999 38.000 0.066 0.000 1.082 243 I HN -0.113 nan 8.210 nan 0.000 0.432 244 R N -0.323 120.306 120.500 0.215 0.000 2.173 244 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 244 R C 2.069 178.513 176.300 0.239 0.000 1.035 244 R CA 0.621 56.858 56.100 0.229 0.000 1.004 244 R CB -0.086 30.362 30.300 0.247 0.000 0.917 244 R HN 0.228 nan 8.270 nan 0.000 0.462 245 L N -0.252 121.132 121.223 0.269 0.000 2.127 245 L HA -0.045 4.295 4.340 -0.000 0.000 0.203 245 L C 2.029 179.070 176.870 0.285 0.000 1.080 245 L CA 1.409 56.407 54.840 0.263 0.000 0.768 245 L CB -0.696 41.533 42.059 0.284 0.000 0.924 245 L HN 0.044 nan 8.230 nan 0.000 0.444 246 Y N 1.617 122.043 120.300 0.211 0.000 2.102 246 Y HA -0.208 4.342 4.550 -0.000 0.000 0.280 246 Y C -0.678 175.323 175.900 0.168 0.000 1.178 246 Y CA 2.344 60.561 58.100 0.195 0.000 1.146 246 Y CB -1.708 36.891 38.460 0.231 0.000 0.968 246 Y HN 0.234 nan 8.280 nan 0.000 0.504 247 P HA -0.125 nan 4.420 nan 0.000 0.218 247 P C 1.508 178.834 177.300 0.043 0.000 1.149 247 P CA 2.484 65.589 63.100 0.008 0.000 0.817 247 P CB -0.096 31.641 31.700 0.062 0.000 0.785 248 T N -0.535 114.083 114.554 0.106 0.000 2.770 248 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 248 T C 1.740 176.618 174.700 0.295 0.000 1.039 248 T CA 0.960 63.214 62.100 0.257 0.000 1.142 248 T CB -0.834 68.141 68.868 0.179 0.000 0.868 248 T HN 0.059 nan 8.240 nan 0.000 0.435 249 L N 0.745 122.072 121.223 0.174 0.000 2.093 249 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 249 L C 2.640 179.636 176.870 0.211 0.000 1.085 249 L CA 0.729 55.684 54.840 0.192 0.000 0.755 249 L CB -0.583 41.584 42.059 0.180 0.000 0.904 249 L HN 0.131 nan 8.230 nan 0.000 0.435 250 V N 0.103 120.022 119.914 0.010 0.000 2.759 250 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 250 V C 2.275 178.469 176.094 0.167 0.000 1.080 250 V CA 1.552 63.896 62.300 0.074 0.000 1.101 250 V CB -0.388 31.202 31.823 -0.388 0.000 0.698 250 V HN 0.406 nan 8.190 nan 0.000 0.477 251 R N -1.866 118.639 120.500 0.009 0.000 2.334 251 R HA 0.131 4.471 4.340 -0.000 0.000 0.216 251 R C 1.718 177.788 176.300 -0.385 0.000 0.905 251 R CA 0.391 56.330 56.100 -0.268 0.000 1.064 251 R CB -0.073 29.849 30.300 -0.629 0.000 1.046 251 R HN 0.544 nan 8.270 nan 0.000 0.508 252 F N 1.832 121.717 119.950 -0.107 0.000 2.074 252 F HA -0.154 4.373 4.527 -0.000 0.000 0.293 252 F C 1.568 177.393 175.800 0.041 0.000 1.116 252 F CA 1.746 59.770 58.000 0.039 0.000 1.212 252 F CB 0.123 39.224 39.000 0.168 0.000 0.998 252 F HN -0.076 nan 8.300 nan 0.000 0.471 253 D N 0.340 120.916 120.400 0.293 0.000 2.144 253 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 253 D C 2.283 178.580 176.300 -0.005 0.000 0.978 253 D CA 1.339 55.399 54.000 0.100 0.000 0.833 253 D CB -0.720 40.078 40.800 -0.003 0.000 0.961 253 D HN 0.357 nan 8.370 nan 0.000 0.470 254 A N -0.053 122.773 122.820 0.010 0.000 1.933 254 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 254 A C 2.219 179.781 177.584 -0.037 0.000 1.175 254 A CA 1.602 53.636 52.037 -0.004 0.000 0.628 254 A CB -0.020 19.024 19.000 0.073 0.000 0.814 254 A HN 0.192 nan 8.150 nan 0.000 0.444 255 V N -3.453 116.292 119.914 -0.282 0.000 3.279 255 V HA 0.045 4.165 4.120 -0.000 0.000 0.213 255 V C 1.910 177.696 176.094 -0.513 0.000 1.335 255 V CA 0.308 62.309 62.300 -0.497 0.000 1.317 255 V CB -0.869 30.326 31.823 -1.046 0.000 1.209 255 V HN 0.433 nan 8.190 nan 0.000 0.525 256 Y N 1.052 120.986 120.300 -0.611 0.000 2.274 256 Y HA -0.167 4.382 4.550 -0.000 0.000 0.290 256 Y C 2.616 178.196 175.900 -0.533 0.000 1.145 256 Y CA 1.491 59.191 58.100 -0.667 0.000 1.203 256 Y CB -1.088 36.942 38.460 -0.717 0.000 0.984 256 Y HN 0.411 nan 8.280 nan 0.000 0.533 257 H N -0.287 118.456 119.070 -0.545 0.000 2.319 257 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 257 H C 2.175 177.482 175.328 -0.035 0.000 1.097 257 H CA 1.936 57.809 56.048 -0.292 0.000 1.285 257 H CB -0.334 29.361 29.762 -0.112 0.000 1.368 257 H HN 0.413 nan 8.280 nan 0.000 0.495 258 G N -1.623 107.258 108.800 0.135 0.000 2.641 258 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.211 258 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.211 258 G C 1.641 176.621 174.900 0.132 0.000 1.190 258 G CA 0.524 45.726 45.100 0.170 0.000 0.842 258 G HN 0.482 nan 8.290 nan 0.000 0.585 259 H N -0.160 118.883 119.070 -0.046 0.000 2.352 259 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 259 H C 1.463 176.813 175.328 0.036 0.000 1.097 259 H CA 1.353 57.296 56.048 -0.174 0.000 1.311 259 H CB -0.119 29.165 29.762 -0.796 0.000 1.377 259 H HN 0.262 nan 8.280 nan 0.000 0.504 260 F N 0.181 120.027 119.950 -0.173 0.000 2.693 260 F HA 0.244 4.771 4.527 -0.000 0.000 0.303 260 F C 0.911 176.648 175.800 -0.107 0.000 1.097 260 F CA 0.120 57.975 58.000 -0.242 0.000 1.330 260 F CB -0.149 38.676 39.000 -0.291 0.000 1.067 260 F HN -0.004 nan 8.300 nan 0.000 0.565 261 K N -1.754 118.711 120.400 0.109 0.000 3.160 261 K HA -0.229 4.091 4.320 -0.000 0.000 0.280 261 K C 0.887 177.646 176.600 0.265 0.000 1.154 261 K CA 0.637 56.997 56.287 0.123 0.000 0.822 261 K CB -2.072 30.487 32.500 0.097 0.000 1.239 261 K HN 0.339 nan 8.250 nan 0.000 0.489 262 C N -0.455 118.944 119.300 0.165 0.000 2.562 262 C HA 0.149 4.609 4.460 -0.000 0.000 0.266 262 C C 1.706 176.996 174.990 0.500 0.000 1.382 262 C CA 0.155 59.362 59.018 0.315 0.000 1.742 262 C CB -0.615 27.176 27.740 0.085 0.000 1.812 262 C HN 0.675 nan 8.230 nan 0.000 0.559 263 G N 0.717 109.554 108.800 0.062 0.000 3.008 263 G HA2 0.082 4.042 3.960 -0.000 0.000 0.272 263 G HA3 0.082 4.042 3.960 -0.000 0.000 0.272 263 G C 1.161 176.081 174.900 0.032 0.000 0.764 263 G CA -0.220 44.746 45.100 -0.223 0.000 2.029 263 G HN 0.597 nan 8.290 nan 0.000 0.587 264 R N 1.119 121.612 120.500 -0.011 0.000 2.081 264 R HA -0.053 4.286 4.340 -0.000 0.000 0.235 264 R C 0.115 176.233 176.300 -0.303 0.000 1.131 264 R CA 1.222 57.060 56.100 -0.435 0.000 0.960 264 R CB 0.048 29.421 30.300 -1.546 0.000 0.856 264 R HN 0.559 nan 8.270 nan 0.000 0.436 265 N N -1.003 117.583 118.700 -0.189 0.000 2.396 265 N HA 0.196 4.936 4.740 -0.000 0.000 0.275 265 N C -1.758 173.998 175.510 0.411 0.000 1.218 265 N CA -0.743 52.333 53.050 0.044 0.000 0.812 265 N CB 2.311 40.742 38.487 -0.094 0.000 1.592 265 N HN -0.110 nan 8.380 nan 0.000 0.480 266 K N 0.964 121.517 120.400 0.254 0.000 2.168 266 K HA 0.310 4.630 4.320 -0.000 0.000 0.258 266 K C 0.858 177.485 176.600 0.045 0.000 1.010 266 K CA -0.575 55.809 56.287 0.162 0.000 0.929 266 K CB 0.794 33.187 32.500 -0.179 0.000 0.998 266 K HN 0.407 nan 8.250 nan 0.000 0.479 267 I N 1.720 122.277 120.570 -0.020 0.000 2.361 267 I HA -0.240 3.929 4.170 -0.000 0.000 0.251 267 I C 2.438 178.369 176.117 -0.311 0.000 1.133 267 I CA 1.704 62.926 61.300 -0.129 0.000 1.413 267 I CB -1.750 36.203 38.000 -0.078 0.000 1.073 267 I HN 0.818 nan 8.210 nan 0.000 0.424 268 T N -1.510 112.611 114.554 -0.721 0.000 2.897 268 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 268 T C 0.877 175.255 174.700 -0.536 0.000 1.084 268 T CA 0.735 62.092 62.100 -1.239 0.000 1.123 268 T CB -0.338 67.822 68.868 -1.180 0.000 0.865 268 T HN 0.424 nan 8.240 nan 0.000 0.496 272 N N 0.510 119.233 118.700 0.039 0.000 2.135 272 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 272 N C 1.776 177.306 175.510 0.033 0.000 1.027 272 N CA 1.129 54.180 53.050 0.001 0.000 0.849 272 N CB -0.098 38.353 38.487 -0.060 0.000 1.002 272 N HN 0.207 nan 8.380 nan 0.000 0.425 273 L N -0.105 121.142 121.223 0.041 0.000 2.083 273 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 273 L C 2.417 179.441 176.870 0.258 0.000 1.083 273 L CA 1.071 55.968 54.840 0.097 0.000 0.752 273 L CB -0.306 41.770 42.059 0.028 0.000 0.899 273 L HN 0.393 nan 8.230 nan 0.000 0.433 274 W N 0.680 121.976 121.300 -0.007 0.000 2.418 274 W HA -0.114 4.546 4.660 -0.000 0.000 0.292 274 W C 2.015 178.523 176.519 -0.018 0.000 1.213 274 W CA 0.918 58.239 57.345 -0.041 0.000 1.283 274 W CB -0.054 29.357 29.460 -0.080 0.000 1.119 274 W HN 0.167 nan 8.180 nan 0.000 0.542 275 G N 0.078 108.860 108.800 -0.031 0.000 2.421 275 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.216 275 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.216 275 G C 1.229 176.057 174.900 -0.120 0.000 1.171 275 G CA 1.268 46.283 45.100 -0.141 0.000 0.775 275 G HN 0.467 nan 8.290 nan 0.000 0.543 276 Y N 0.822 121.034 120.300 -0.148 0.000 2.128 276 Y HA -0.106 4.444 4.550 -0.000 0.000 0.284 276 Y C 2.467 178.329 175.900 -0.062 0.000 1.154 276 Y CA 1.686 59.705 58.100 -0.136 0.000 1.149 276 Y CB -0.375 38.037 38.460 -0.081 0.000 0.976 276 Y HN 0.135 nan 8.280 nan 0.000 0.505 277 L N 1.065 122.332 121.223 0.073 0.000 2.042 277 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 277 L C 2.384 179.293 176.870 0.064 0.000 1.076 277 L CA 1.855 56.763 54.840 0.114 0.000 0.749 277 L CB -0.790 41.458 42.059 0.315 0.000 0.893 277 L HN 0.192 nan 8.230 nan 0.000 0.432 278 R N -0.692 119.676 120.500 -0.220 0.000 2.075 278 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 278 R C 2.072 178.298 176.300 -0.125 0.000 1.126 278 R CA 1.331 57.295 56.100 -0.226 0.000 0.963 278 R CB -0.559 29.397 30.300 -0.573 0.000 0.858 278 R HN 0.448 nan 8.270 nan 0.000 0.435 279 D N 0.876 121.037 120.400 -0.399 0.000 2.092 279 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 279 D C 1.855 177.916 176.300 -0.399 0.000 0.994 279 D CA 1.311 54.909 54.000 -0.670 0.000 0.828 279 D CB -0.051 40.254 40.800 -0.825 0.000 0.963 279 D HN 0.108 nan 8.370 nan 0.000 0.450 280 L N -0.662 120.295 121.223 -0.443 0.000 2.017 280 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 280 L C 2.490 179.070 176.870 -0.484 0.000 1.073 280 L CA 0.955 55.339 54.840 -0.761 0.000 0.745 280 L CB -0.601 40.917 42.059 -0.901 0.000 0.894 280 L HN 0.064 nan 8.230 nan 0.000 0.432 281 F N 1.078 120.986 119.950 -0.069 0.000 2.161 281 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 281 F C 2.452 178.324 175.800 0.120 0.000 1.089 281 F CA 1.675 59.804 58.000 0.214 0.000 1.282 281 F CB -0.153 39.130 39.000 0.471 0.000 1.010 281 F HN 0.088 nan 8.300 nan 0.000 0.485 282 Q N -0.331 119.593 119.800 0.207 0.000 2.444 282 Q HA 0.039 4.379 4.340 -0.000 0.000 0.206 282 Q C 0.120 176.134 176.000 0.023 0.000 0.948 282 Q CA 0.453 56.352 55.803 0.160 0.000 0.946 282 Q CB 0.005 28.870 28.738 0.212 0.000 1.027 282 Q HN 0.216 nan 8.270 nan 0.000 0.513 283 T N 2.539 117.046 114.554 -0.079 0.000 2.882 283 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 283 T C -2.442 172.324 174.700 0.109 0.000 0.992 283 T CA -1.602 60.484 62.100 -0.023 0.000 1.076 283 T CB 1.107 69.842 68.868 -0.221 0.000 0.961 283 T HN -0.098 nan 8.240 nan 0.000 0.490 284 P HA 0.157 nan 4.420 nan 0.000 0.263 284 P C 1.101 178.468 177.300 0.111 0.000 1.175 284 P CA 0.999 64.160 63.100 0.101 0.000 0.761 284 P CB 0.209 31.967 31.700 0.097 0.000 0.794 285 G N 0.893 109.669 108.800 -0.040 0.000 2.284 285 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.230 285 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.230 285 G C 0.645 175.313 174.900 -0.386 0.000 1.021 285 G CA 0.015 44.986 45.100 -0.215 0.000 0.619 285 G HN 0.433 nan 8.290 nan 0.000 0.510 286 F N 0.660 120.424 119.950 -0.311 0.000 2.304 286 F HA 0.407 4.934 4.527 -0.000 0.000 0.267 286 F C 2.862 178.439 175.800 -0.370 0.000 1.062 286 F CA 1.573 59.266 58.000 -0.511 0.000 1.112 286 F CB -0.921 37.593 39.000 -0.809 0.000 1.118 286 F HN 0.143 nan 8.300 nan 0.000 0.575 287 G N 0.145 108.684 108.800 -0.434 0.000 2.442 287 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 287 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 287 G C 0.977 175.621 174.900 -0.428 0.000 1.141 287 G CA 1.317 45.788 45.100 -1.048 0.000 0.763 287 G HN 0.481 nan 8.290 nan 0.000 0.554 288 D N 0.272 120.530 120.400 -0.237 0.000 2.363 288 D HA -0.044 4.595 4.640 -0.000 0.000 0.226 288 D C 1.800 178.044 176.300 -0.094 0.000 1.020 288 D CA 1.260 55.185 54.000 -0.126 0.000 0.892 288 D CB -0.591 40.159 40.800 -0.084 0.000 0.900 288 D HN 0.391 nan 8.370 nan 0.000 0.531 289 T N -4.514 109.998 114.554 -0.070 0.000 3.084 289 T HA 0.183 4.532 4.350 -0.000 0.000 0.270 289 T C 0.332 174.989 174.700 -0.073 0.000 1.008 289 T CA -0.442 61.639 62.100 -0.031 0.000 0.900 289 T CB -0.197 68.697 68.868 0.044 0.000 1.084 289 T HN -0.103 nan 8.240 nan 0.000 0.538 290 T N 3.130 117.626 114.554 -0.095 0.000 2.753 290 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 290 T C -1.118 173.365 174.700 -0.362 0.000 0.981 290 T CA -0.516 61.433 62.100 -0.251 0.000 0.956 290 T CB 1.192 69.947 68.868 -0.189 0.000 0.936 290 T HN 0.178 nan 8.240 nan 0.000 0.463 291 D N 2.936 123.123 120.400 -0.354 0.000 2.472 291 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 291 D C 0.281 176.477 176.300 -0.173 0.000 1.088 291 D CA -0.728 53.145 54.000 -0.213 0.000 0.882 291 D CB 0.387 41.107 40.800 -0.134 0.000 1.037 291 D HN 0.308 nan 8.370 nan 0.000 0.520 292 F N 1.184 121.122 119.950 -0.020 0.000 2.234 292 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 292 F C 2.501 178.294 175.800 -0.011 0.000 1.087 292 F CA 0.803 58.792 58.000 -0.018 0.000 1.340 292 F CB -0.265 38.727 39.000 -0.014 0.000 1.031 292 F HN 0.299 nan 8.300 nan 0.000 0.500 293 T N -0.455 114.190 114.554 0.152 0.000 2.737 293 T HA -0.158 4.191 4.350 -0.000 0.000 0.265 293 T C 1.826 176.563 174.700 0.062 0.000 1.038 293 T CA 1.519 63.669 62.100 0.083 0.000 1.144 293 T CB -0.263 68.633 68.868 0.046 0.000 0.866 293 T HN 0.304 nan 8.240 nan 0.000 0.434 294 E N 0.614 120.834 120.200 0.033 0.000 2.110 294 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 294 E C 2.237 178.875 176.600 0.064 0.000 0.988 294 E CA 0.852 57.267 56.400 0.025 0.000 0.804 294 E CB -0.331 29.357 29.700 -0.021 0.000 0.745 294 E HN 0.483 nan 8.360 nan 0.000 0.458 295 I N 1.341 121.948 120.570 0.062 0.000 2.127 295 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 295 I C 2.415 178.666 176.117 0.223 0.000 1.075 295 I CA 1.505 62.885 61.300 0.134 0.000 1.334 295 I CB -0.181 37.852 38.000 0.056 0.000 1.040 295 I HN 0.018 nan 8.210 nan 0.000 0.405 296 K N 0.172 120.672 120.400 0.167 0.000 2.057 296 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 296 K C 2.189 178.911 176.600 0.204 0.000 1.050 296 K CA 1.296 57.707 56.287 0.208 0.000 0.935 296 K CB -0.180 32.407 32.500 0.144 0.000 0.715 296 K HN 0.355 nan 8.250 nan 0.000 0.439 297 Q N -0.300 119.572 119.800 0.119 0.000 2.061 297 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 297 Q C 2.144 178.163 176.000 0.031 0.000 0.984 297 Q CA 1.952 57.797 55.803 0.070 0.000 0.846 297 Q CB -0.298 28.469 28.738 0.047 0.000 0.902 297 Q HN 0.436 nan 8.270 nan 0.000 0.421 298 H N -0.393 118.652 119.070 -0.041 0.000 2.265 298 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 298 H C 1.595 176.726 175.328 -0.330 0.000 1.084 298 H CA 2.183 58.132 56.048 -0.165 0.000 1.261 298 H CB -0.338 29.296 29.762 -0.213 0.000 1.360 298 H HN 0.277 nan 8.280 nan 0.000 0.487 299 Y N -1.169 118.871 120.300 -0.434 0.000 2.133 299 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 299 Y C 2.360 177.730 175.900 -0.883 0.000 1.134 299 Y CA 1.682 59.305 58.100 -0.794 0.000 1.133 299 Y CB -0.593 37.422 38.460 -0.741 0.000 0.987 299 Y HN 0.267 nan 8.280 nan 0.000 0.502 300 Y N -0.876 119.164 120.300 -0.433 0.000 2.314 300 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 300 Y C 2.174 177.990 175.900 -0.140 0.000 1.129 300 Y CA 1.079 58.973 58.100 -0.342 0.000 1.201 300 Y CB -0.330 37.999 38.460 -0.219 0.000 0.999 300 Y HN 0.081 nan 8.280 nan 0.000 0.541 301 I N -1.475 119.085 120.570 -0.017 0.000 2.339 301 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 301 I C 2.039 178.126 176.117 -0.050 0.000 1.096 301 I CA 1.267 62.560 61.300 -0.013 0.000 1.408 301 I CB -0.554 37.436 38.000 -0.018 0.000 1.092 301 I HN 0.063 nan 8.210 nan 0.000 0.423 302 T N -0.856 113.573 114.554 -0.208 0.000 2.777 302 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 302 T C 0.774 175.502 174.700 0.047 0.000 1.040 302 T CA 1.122 63.115 62.100 -0.178 0.000 1.141 302 T CB -0.504 68.078 68.868 -0.477 0.000 0.868 302 T HN 0.408 nan 8.240 nan 0.000 0.444 303 H N 0.913 120.040 119.070 0.095 0.000 2.970 303 H HA 0.486 5.042 4.556 -0.000 0.000 0.226 303 H C 1.422 176.895 175.328 0.241 0.000 1.909 303 H CA -0.631 55.574 56.048 0.262 0.000 1.388 303 H CB 0.088 30.172 29.762 0.537 0.000 1.773 303 H HN 0.274 nan 8.280 nan 0.000 0.559 304 A N 1.740 124.717 122.820 0.262 0.000 2.015 304 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 304 A C 2.022 179.706 177.584 0.167 0.000 1.163 304 A CA 1.042 53.189 52.037 0.183 0.000 0.646 304 A CB 0.066 19.138 19.000 0.120 0.000 0.806 304 A HN 0.461 nan 8.150 nan 0.000 0.448 305 E N -0.355 119.947 120.200 0.171 0.000 2.274 305 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 305 E C 1.561 178.246 176.600 0.142 0.000 0.996 305 E CA 0.740 57.218 56.400 0.129 0.000 0.840 305 E CB -0.132 29.624 29.700 0.093 0.000 0.772 305 E HN 0.735 nan 8.360 nan 0.000 0.491 306 I N -0.466 120.224 120.570 0.200 0.000 2.927 306 I HA 0.001 4.171 4.170 -0.000 0.000 0.268 306 I C 0.634 176.846 176.117 0.158 0.000 1.153 306 I CA 0.275 61.662 61.300 0.145 0.000 1.459 306 I CB 0.357 38.407 38.000 0.083 0.000 1.149 306 I HN -0.036 nan 8.210 nan 0.000 0.443 307 N N 1.013 119.857 118.700 0.241 0.000 2.791 307 N HA 0.187 4.927 4.740 -0.000 0.000 0.265 307 N C -1.944 173.680 175.510 0.191 0.000 1.580 307 N CA -1.842 51.360 53.050 0.253 0.000 0.809 307 N CB 0.791 39.525 38.487 0.412 0.000 1.178 307 N HN -0.115 nan 8.380 nan 0.000 0.499 308 P HA -0.114 nan 4.420 nan 0.000 0.222 308 P C 1.055 178.408 177.300 0.088 0.000 1.147 308 P CA 1.156 64.318 63.100 0.104 0.000 0.790 308 P CB 0.007 31.755 31.700 0.080 0.000 0.780 309 T N -2.779 111.829 114.554 0.089 0.000 2.995 309 T HA -0.063 4.286 4.350 -0.000 0.000 0.269 309 T C 1.222 175.964 174.700 0.069 0.000 1.091 309 T CA 0.303 62.444 62.100 0.068 0.000 1.128 309 T CB -0.896 68.007 68.868 0.060 0.000 0.891 309 T HN 0.119 nan 8.240 nan 0.000 0.492 310 R N 0.176 120.736 120.500 0.099 0.000 3.863 310 R HA -0.111 4.229 4.340 -0.000 0.000 0.313 310 R C -0.457 175.882 176.300 0.065 0.000 1.202 310 R CA 0.566 56.722 56.100 0.093 0.000 0.852 310 R CB -2.343 27.995 30.300 0.064 0.000 1.292 310 R HN 0.443 nan 8.270 nan 0.000 0.519 311 I N 1.538 122.140 120.570 0.054 0.000 2.529 311 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 311 I C 1.076 177.145 176.117 -0.080 0.000 1.082 311 I CA -0.153 61.142 61.300 -0.008 0.000 1.406 311 I CB 1.162 39.152 38.000 -0.017 0.000 1.405 311 I HN -0.187 nan 8.210 nan 0.000 0.548 312 V N 8.259 128.086 119.914 -0.145 0.000 2.364 312 V HA 0.242 4.362 4.120 -0.000 0.000 0.272 312 V C -1.959 173.917 176.094 -0.364 0.000 1.036 312 V CA -1.579 60.529 62.300 -0.319 0.000 0.880 312 V CB 0.987 32.713 31.823 -0.161 0.000 0.991 312 V HN 0.639 nan 8.190 nan 0.000 0.460 313 P HA 0.114 nan 4.420 nan 0.000 0.266 313 P C 1.019 178.179 177.300 -0.234 0.000 1.195 313 P CA -0.073 62.817 63.100 -0.350 0.000 0.768 313 P CB 0.832 32.299 31.700 -0.388 0.000 0.838 314 V N 1.953 121.780 119.914 -0.145 0.000 2.407 314 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 314 V C 1.572 177.609 176.094 -0.094 0.000 1.055 314 V CA 2.302 64.542 62.300 -0.100 0.000 1.049 314 V CB -1.223 30.558 31.823 -0.069 0.000 0.662 314 V HN 0.794 nan 8.190 nan 0.000 0.455 315 G N 0.378 109.118 108.800 -0.099 0.000 2.543 315 G HA2 0.459 4.419 3.960 -0.000 0.000 0.290 315 G HA3 0.459 4.419 3.960 -0.000 0.000 0.290 315 G C -2.479 172.366 174.900 -0.092 0.000 1.310 315 G CA -0.779 44.269 45.100 -0.086 0.000 1.025 315 G HN 0.277 nan 8.290 nan 0.000 0.502 316 P HA 0.179 nan 4.420 nan 0.000 0.276 316 P C -0.785 176.465 177.300 -0.083 0.000 1.261 316 P CA -0.461 62.583 63.100 -0.094 0.000 0.800 316 P CB 0.933 32.561 31.700 -0.119 0.000 1.066 317 D N 0.075 120.429 120.400 -0.076 0.000 2.417 317 D HA 0.018 4.658 4.640 -0.000 0.000 0.250 317 D C 0.638 176.909 176.300 -0.049 0.000 1.166 317 D CA 0.268 54.238 54.000 -0.050 0.000 0.881 317 D CB -0.059 40.714 40.800 -0.045 0.000 1.164 317 D HN 0.199 nan 8.370 nan 0.000 0.467 318 L N 2.862 124.084 121.223 -0.001 0.000 2.640 318 L HA 0.026 4.366 4.340 -0.000 0.000 0.230 318 L C 2.203 179.095 176.870 0.036 0.000 1.123 318 L CA 0.136 55.003 54.840 0.045 0.000 0.900 318 L CB -0.174 41.826 42.059 -0.098 0.000 1.146 318 L HN 0.459 nan 8.230 nan 0.000 0.484 319 S N -0.077 115.624 115.700 0.002 0.000 2.419 319 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 319 S C 2.069 176.482 174.600 -0.310 0.000 1.019 319 S CA 1.108 59.208 58.200 -0.166 0.000 0.982 319 S CB -0.807 62.398 63.200 0.008 0.000 0.789 319 S HN 0.446 nan 8.310 nan 0.000 0.490 320 G N 0.456 109.176 108.800 -0.134 0.000 2.462 320 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.220 320 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.220 320 G C 0.982 175.764 174.900 -0.197 0.000 1.121 320 G CA 0.576 45.666 45.100 -0.016 0.000 0.758 320 G HN 0.540 nan 8.290 nan 0.000 0.559 321 F N 1.519 121.252 119.950 -0.362 0.000 2.236 321 F HA -0.050 4.477 4.527 -0.000 0.000 0.302 321 F C 2.770 178.212 175.800 -0.596 0.000 1.073 321 F CA 1.156 58.781 58.000 -0.625 0.000 1.336 321 F CB 0.084 38.471 39.000 -1.021 0.000 1.040 321 F HN 0.248 nan 8.300 nan 0.000 0.507 322 A N -0.812 121.719 122.820 -0.482 0.000 2.275 322 A HA 0.132 4.451 4.320 -0.000 0.000 0.212 322 A C 1.056 178.565 177.584 -0.125 0.000 1.201 322 A CA 0.442 52.355 52.037 -0.207 0.000 0.843 322 A CB -1.081 17.805 19.000 -0.189 0.000 0.873 322 A HN 0.245 nan 8.150 nan 0.000 0.492 323 T N -1.497 112.947 114.554 -0.182 0.000 2.882 323 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 323 T C -2.845 171.764 174.700 -0.151 0.000 1.014 323 T CA -1.875 60.142 62.100 -0.137 0.000 1.049 323 T CB 0.390 69.184 68.868 -0.123 0.000 1.001 323 T HN -0.004 nan 8.240 nan 0.000 0.525 324 P HA 0.118 nan 4.420 nan 0.000 0.264 324 P C 0.182 177.335 177.300 -0.245 0.000 1.193 324 P CA 0.024 62.994 63.100 -0.217 0.000 0.763 324 P CB 0.145 31.738 31.700 -0.179 0.000 0.810 325 H N 1.170 120.136 119.070 -0.174 0.000 2.595 325 H HA 0.255 4.811 4.556 -0.000 0.000 0.265 325 H C 1.405 176.631 175.328 -0.170 0.000 0.953 325 H CA 0.367 56.275 56.048 -0.232 0.000 1.197 325 H CB -0.577 29.040 29.762 -0.241 0.000 1.438 325 H HN 0.527 nan 8.280 nan 0.000 0.531 326 G N 1.148 109.826 108.800 -0.204 0.000 2.180 326 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.263 326 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.263 326 G C 1.265 176.181 174.900 0.027 0.000 0.989 326 G CA 0.615 45.663 45.100 -0.086 0.000 0.692 326 G HN 0.432 nan 8.290 nan 0.000 0.526 327 R N -0.099 120.545 120.500 0.240 0.000 2.275 327 R HA 0.117 4.456 4.340 -0.000 0.000 0.199 327 R C 2.014 178.324 176.300 0.017 0.000 0.989 327 R CA 1.005 57.153 56.100 0.080 0.000 1.016 327 R CB -0.102 30.168 30.300 -0.050 0.000 0.918 327 R HN 0.563 nan 8.270 nan 0.000 0.473 328 E N 1.278 121.514 120.200 0.060 0.000 2.209 328 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 328 E C 1.679 178.266 176.600 -0.022 0.000 0.993 328 E CA 1.341 57.750 56.400 0.015 0.000 0.819 328 E CB -0.134 29.567 29.700 0.002 0.000 0.745 328 E HN 0.411 nan 8.360 nan 0.000 0.477 329 K N 0.718 121.101 120.400 -0.029 0.000 2.515 329 K HA -0.074 4.246 4.320 -0.000 0.000 0.196 329 K C 1.332 177.905 176.600 -0.045 0.000 1.038 329 K CA 0.850 57.116 56.287 -0.035 0.000 0.967 329 K CB -0.042 32.438 32.500 -0.034 0.000 0.780 329 K HN 0.184 nan 8.250 nan 0.000 0.483 330 L N 1.108 122.292 121.223 -0.064 0.000 2.591 330 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 330 L C 0.995 177.817 176.870 -0.080 0.000 1.133 330 L CA 0.297 55.088 54.840 -0.082 0.000 0.880 330 L CB -0.399 41.586 42.059 -0.123 0.000 1.033 330 L HN 0.588 nan 8.230 nan 0.000 0.450 331 G N -0.323 108.441 108.800 -0.059 0.000 2.593 331 G HA2 0.052 4.012 3.960 -0.000 0.000 0.237 331 G HA3 0.052 4.012 3.960 -0.000 0.000 0.237 331 G C 0.390 175.258 174.900 -0.053 0.000 1.312 331 G CA -0.439 44.634 45.100 -0.044 0.000 0.896 331 G HN 0.771 nan 8.290 nan 0.000 0.574 332 G N -1.716 107.060 108.800 -0.040 0.000 2.641 332 G HA2 0.389 4.349 3.960 -0.000 0.000 0.254 332 G HA3 0.389 4.349 3.960 -0.000 0.000 0.254 332 G C 0.505 175.456 174.900 0.085 0.000 1.315 332 G CA 1.626 46.707 45.100 -0.032 0.000 0.907 332 G HN 3.160 nan 8.290 nan 0.000 0.572 333 S N -1.927 113.899 115.700 0.211 0.000 2.597 333 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 333 S C -1.962 172.798 174.600 0.267 0.000 1.132 333 S CA 0.029 58.363 58.200 0.224 0.000 0.835 333 S CB 2.084 65.399 63.200 0.191 0.000 1.092 333 S HN 0.694 nan 8.310 nan 0.000 0.457 334 P HA 0.060 nan 4.420 nan 0.000 0.216 334 P C -0.207 176.593 177.300 -0.833 0.000 1.150 334 P CA 1.424 64.155 63.100 -0.615 0.000 0.843 334 P CB -0.240 30.871 31.700 -0.982 0.000 0.787 335 F N -1.266 118.686 119.950 0.002 0.000 2.593 335 F HA 0.636 5.163 4.527 -0.000 0.000 0.320 335 F C 0.835 176.397 175.800 -0.397 0.000 1.060 335 F CA -1.783 56.120 58.000 -0.161 0.000 0.940 335 F CB 0.333 39.272 39.000 -0.103 0.000 1.268 335 F HN -0.170 nan 8.300 nan 0.000 0.475 336 A N 0.183 122.772 122.820 -0.385 0.000 2.292 336 A HA 0.382 4.702 4.320 -0.000 0.000 0.265 336 A C -0.142 177.367 177.584 -0.125 0.000 1.133 336 A CA -0.361 51.361 52.037 -0.525 0.000 0.807 336 A CB -0.036 18.759 19.000 -0.342 0.000 1.102 336 A HN 0.756 nan 8.150 nan 0.000 0.502 337 E N -0.444 119.724 120.200 -0.053 0.000 2.480 337 E HA 0.352 4.702 4.350 -0.000 0.000 0.258 337 E C 1.159 177.760 176.600 0.002 0.000 0.984 337 E CA 1.615 58.020 56.400 0.008 0.000 0.930 337 E CB -0.257 29.460 29.700 0.027 0.000 0.936 337 E HN 1.638 nan 8.360 nan 0.000 0.466 338 G N 2.842 111.648 108.800 0.010 0.000 2.184 338 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 338 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 338 G C 0.208 175.098 174.900 -0.018 0.000 0.975 338 G CA 0.159 45.260 45.100 0.001 0.000 0.642 338 G HN 0.563 nan 8.290 nan 0.000 0.536 339 V N 2.402 122.300 119.914 -0.026 0.000 2.637 339 V HA 0.471 4.590 4.120 -0.000 0.000 0.296 339 V C 1.352 177.372 176.094 -0.123 0.000 1.046 339 V CA 0.594 62.843 62.300 -0.084 0.000 1.066 339 V CB 1.089 32.853 31.823 -0.099 0.000 0.968 339 V HN 0.700 nan 8.190 nan 0.000 0.483 340 T N 4.255 118.714 114.554 -0.159 0.000 2.922 340 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 340 T C -0.327 174.218 174.700 -0.257 0.000 1.005 340 T CA -0.765 61.247 62.100 -0.148 0.000 1.061 340 T CB 0.951 69.757 68.868 -0.103 0.000 1.007 340 T HN 0.328 nan 8.240 nan 0.000 0.502 341 L N 1.834 122.945 121.223 -0.187 0.000 2.421 341 L HA 0.434 4.774 4.340 -0.000 0.000 0.263 341 L C -2.045 174.729 176.870 -0.161 0.000 1.122 341 L CA -2.518 52.198 54.840 -0.207 0.000 0.804 341 L CB 0.338 42.351 42.059 -0.076 0.000 1.150 341 L HN 0.462 nan 8.230 nan 0.000 0.457 342 P HA 0.015 nan 4.420 nan 0.000 0.266 342 P C -0.002 177.252 177.300 -0.076 0.000 1.195 342 P CA -0.021 63.010 63.100 -0.116 0.000 0.768 342 P CB 0.475 32.112 31.700 -0.105 0.000 0.838 343 G N 3.129 111.888 108.800 -0.068 0.000 2.653 343 G HA2 0.349 4.309 3.960 -0.000 0.000 0.265 343 G HA3 0.349 4.309 3.960 -0.000 0.000 0.265 343 G C -2.333 172.540 174.900 -0.045 0.000 1.237 343 G CA -0.993 44.077 45.100 -0.049 0.000 0.946 343 G HN 0.351 nan 8.290 nan 0.000 0.522 344 P HA 0.071 nan 4.420 nan 0.000 0.265 344 P C 0.214 177.490 177.300 -0.040 0.000 1.193 344 P CA -0.116 62.965 63.100 -0.031 0.000 0.765 344 P CB 0.584 32.269 31.700 -0.024 0.000 0.823 345 I N 5.073 125.618 120.570 -0.041 0.000 2.683 345 I HA 0.058 4.227 4.170 -0.000 0.000 0.286 345 I C -1.809 174.280 176.117 -0.046 0.000 1.175 345 I CA -1.817 59.453 61.300 -0.050 0.000 1.429 345 I CB 0.585 38.555 38.000 -0.050 0.000 1.371 345 I HN 0.307 nan 8.210 nan 0.000 0.569 346 P HA 0.091 nan 4.420 nan 0.000 0.269 346 P C -1.029 176.246 177.300 -0.041 0.000 1.215 346 P CA -0.377 62.695 63.100 -0.047 0.000 0.780 346 P CB 0.487 32.154 31.700 -0.054 0.000 0.898 347 A N 1.902 124.701 122.820 -0.035 0.000 2.546 347 A HA 0.401 4.720 4.320 -0.000 0.000 0.243 347 A C 1.549 179.113 177.584 -0.033 0.000 1.063 347 A CA 0.850 52.869 52.037 -0.030 0.000 0.757 347 A CB -1.422 17.562 19.000 -0.026 0.000 0.991 347 A HN 0.889 nan 8.150 nan 0.000 0.503 348 G N 1.585 110.366 108.800 -0.031 0.000 2.241 348 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 348 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 348 G C 0.515 175.392 174.900 -0.039 0.000 0.998 348 G CA 0.664 45.744 45.100 -0.033 0.000 0.621 348 G HN 0.773 nan 8.290 nan 0.000 0.519 349 E N 0.876 121.050 120.200 -0.043 0.000 2.481 349 E HA 0.104 4.454 4.350 -0.000 0.000 0.198 349 E C 0.943 177.512 176.600 -0.053 0.000 1.027 349 E CA 0.170 56.540 56.400 -0.050 0.000 0.900 349 E CB 0.276 29.942 29.700 -0.057 0.000 0.993 349 E HN 0.773 nan 8.360 nan 0.000 0.482 350 E N 1.271 121.443 120.200 -0.046 0.000 2.392 350 E HA 0.069 4.419 4.350 -0.000 0.000 0.259 350 E C 0.189 176.759 176.600 -0.050 0.000 1.108 350 E CA -0.302 56.070 56.400 -0.046 0.000 0.916 350 E CB 1.158 30.837 29.700 -0.036 0.000 0.989 350 E HN -0.259 nan 8.360 nan 0.000 0.432 351 V N 3.455 123.336 119.914 -0.054 0.000 2.540 351 V HA -0.077 4.043 4.120 -0.000 0.000 0.297 351 V C 1.563 177.630 176.094 -0.044 0.000 1.024 351 V CA 0.208 62.473 62.300 -0.058 0.000 1.105 351 V CB 0.442 32.228 31.823 -0.061 0.000 0.938 351 V HN 0.609 nan 8.190 nan 0.000 0.482 352 K N 3.042 123.416 120.400 -0.043 0.000 2.305 352 K HA 0.087 4.407 4.320 -0.000 0.000 0.199 352 K C 0.507 177.092 176.600 -0.025 0.000 1.047 352 K CA 0.657 56.925 56.287 -0.032 0.000 0.976 352 K CB 0.072 32.553 32.500 -0.030 0.000 0.765 352 K HN 0.602 nan 8.250 nan 0.000 0.474 353 N N 2.045 120.731 118.700 -0.024 0.000 2.818 353 N HA 0.170 4.910 4.740 -0.000 0.000 0.301 353 N C -2.669 172.834 175.510 -0.013 0.000 1.821 353 N CA -1.011 52.031 53.050 -0.013 0.000 0.930 353 N CB 1.329 39.816 38.487 0.000 0.000 1.263 353 N HN 0.062 nan 8.380 nan 0.000 0.487 354 P HA 0.045 nan 4.420 nan 0.000 0.268 354 P C 0.241 177.480 177.300 -0.101 0.000 1.205 354 P CA 0.193 63.261 63.100 -0.053 0.000 0.771 354 P CB 1.355 33.022 31.700 -0.054 0.000 0.858 355 E N 3.795 123.872 120.200 -0.205 0.000 2.392 355 E HA 0.076 4.426 4.350 -0.000 0.000 0.256 355 E C -1.490 174.868 176.600 -0.403 0.000 1.145 355 E CA -1.668 54.503 56.400 -0.382 0.000 0.929 355 E CB -0.465 28.766 29.700 -0.782 0.000 0.998 355 E HN 0.329 nan 8.360 nan 0.000 0.442 356 P HA -0.128 nan 4.420 nan 0.000 0.218 356 P C 1.004 178.281 177.300 -0.037 0.000 1.148 356 P CA 1.221 64.269 63.100 -0.086 0.000 0.822 356 P CB -0.093 31.625 31.700 0.029 0.000 0.784 357 F N -1.923 118.093 119.950 0.110 0.000 2.780 357 F HA 0.221 4.748 4.527 -0.000 0.000 0.299 357 F C 0.889 176.798 175.800 0.182 0.000 1.146 357 F CA -0.452 57.630 58.000 0.136 0.000 1.428 357 F CB -1.300 37.788 39.000 0.146 0.000 1.115 357 F HN -0.088 nan 8.300 nan 0.000 0.583 358 Q N 0.000 119.718 119.800 -0.137 0.000 2.315 358 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 358 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 358 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 358 Q HN 0.000 nan 8.270 nan 0.000 0.481