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 3gw7_1_A DATA FIRST_RESID 4 DATA SEQUENCE QHWQAQFENW LKNHXXXXXX XXXVCHFRRV WATAQKLAAD DDVDMLVILT DATA SEQUENCE ACYFHDIVSX XXXXXXXQRS SILAAEETRR LLREEFEQFP AEKIEAVCHA DATA SEQUENCE IAAHSFSAQI APLTTEAKIV QDADRLEALG AIGLARVFAV SGALGVALFD DATA SEQUENCE GEDPFAQHRP LDDXXYALDH FQTKLLKLPQ TMQTARGKQL AQHNAHFLVE DATA SEQUENCE FMAKLSAELA GENEGVDHKV IDAFSSAGLE XHHHH 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.742 176.000 -0.431 0.000 1.003 4 Q CA 0.000 55.550 55.803 -0.421 0.000 1.022 4 Q CB 0.000 28.601 28.738 -0.228 0.000 1.108 5 H N -0.008 118.527 119.070 -0.892 0.000 2.538 5 H HA 0.267 4.823 4.556 0.001 0.000 0.286 5 H C 0.423 175.699 175.328 -0.087 0.000 1.035 5 H CA 0.455 56.199 56.048 -0.506 0.000 1.169 5 H CB -0.091 29.346 29.762 -0.542 0.000 1.417 5 H HN 0.411 nan 8.280 nan 0.000 0.567 6 W N -0.939 120.350 121.300 -0.018 0.000 2.762 6 W HA 0.060 4.720 4.660 0.001 0.000 0.265 6 W C 1.463 177.852 176.519 -0.216 0.000 1.263 6 W CA -0.331 56.977 57.345 -0.063 0.000 1.411 6 W CB 0.613 30.090 29.460 0.028 0.000 1.065 6 W HN 0.165 nan 8.180 nan 0.000 0.609 7 Q N -0.075 119.753 119.800 0.046 0.000 2.431 7 Q HA 0.189 4.530 4.340 0.001 0.000 0.244 7 Q C 2.225 178.260 176.000 0.057 0.000 0.880 7 Q CA 0.903 56.733 55.803 0.046 0.000 0.954 7 Q CB -0.246 28.582 28.738 0.150 0.000 1.105 7 Q HN 0.189 nan 8.270 nan 0.000 0.558 8 A N 2.229 125.021 122.820 -0.047 0.000 1.877 8 A HA -0.197 4.123 4.320 0.001 0.000 0.216 8 A C 1.971 179.498 177.584 -0.095 0.000 1.186 8 A CA 1.778 53.783 52.037 -0.054 0.000 0.620 8 A CB -0.517 18.433 19.000 -0.084 0.000 0.822 8 A HN 0.342 nan 8.150 nan 0.000 0.443 9 Q N -0.813 118.818 119.800 -0.282 0.000 2.561 9 Q HA -0.134 4.207 4.340 0.001 0.000 0.217 9 Q C 1.203 177.112 176.000 -0.152 0.000 0.980 9 Q CA 0.957 56.596 55.803 -0.274 0.000 0.927 9 Q CB -0.910 27.559 28.738 -0.448 0.000 0.980 9 Q HN 0.508 nan 8.270 nan 0.000 0.525 10 F N 2.066 121.914 119.950 -0.169 0.000 2.307 10 F HA -0.084 4.443 4.527 0.001 0.000 0.301 10 F C 1.292 176.978 175.800 -0.190 0.000 1.076 10 F CA 0.914 58.798 58.000 -0.192 0.000 1.383 10 F CB 0.037 38.956 39.000 -0.136 0.000 1.055 10 F HN 0.097 nan 8.300 nan 0.000 0.526 11 E N 0.663 120.898 120.200 0.059 0.000 2.975 11 E HA -0.071 4.279 4.350 0.001 0.000 0.301 11 E C 0.731 177.320 176.600 -0.017 0.000 1.554 11 E CA 0.084 56.495 56.400 0.019 0.000 1.716 11 E CB -0.872 28.838 29.700 0.016 0.000 1.365 11 E HN 0.588 nan 8.360 nan 0.000 0.469 12 N N -0.743 117.907 118.700 -0.082 0.000 2.288 12 N HA -0.037 4.703 4.740 0.001 0.000 0.199 12 N C 1.059 176.553 175.510 -0.026 0.000 1.043 12 N CA 0.107 53.108 53.050 -0.081 0.000 0.947 12 N CB 0.100 38.384 38.487 -0.338 0.000 1.140 12 N HN 0.237 nan 8.380 nan 0.000 0.490 13 W N 1.314 122.458 121.300 -0.260 0.000 3.180 13 W HA 0.296 4.957 4.660 0.001 0.000 0.254 13 W C 0.239 176.729 176.519 -0.048 0.000 1.318 13 W CA -0.026 57.253 57.345 -0.110 0.000 1.608 13 W CB 0.243 29.643 29.460 -0.101 0.000 1.124 13 W HN 0.169 nan 8.180 nan 0.000 0.694 14 L N 1.613 122.930 121.223 0.157 0.000 2.855 14 L HA 0.042 4.382 4.340 0.001 0.000 0.257 14 L C 0.312 177.217 176.870 0.058 0.000 1.206 14 L CA 0.951 55.874 54.840 0.137 0.000 1.042 14 L CB -0.924 41.180 42.059 0.076 0.000 1.321 14 L HN -0.144 nan 8.230 nan 0.000 0.417 15 K N -0.189 120.179 120.400 -0.053 0.000 2.197 15 K HA 0.089 4.410 4.320 0.001 0.000 0.256 15 K C -0.815 175.524 176.600 -0.435 0.000 1.774 15 K CA -0.039 56.132 56.287 -0.194 0.000 0.780 15 K CB -0.085 32.362 32.500 -0.087 0.000 1.398 15 K HN 0.053 nan 8.250 nan 0.000 0.381 16 N N -0.202 117.955 118.700 -0.906 0.000 2.483 16 N HA 0.271 5.011 4.740 0.001 0.000 0.153 16 N C -1.198 173.557 175.510 -1.257 0.000 1.848 16 N CA 0.774 53.217 53.050 -1.013 0.000 1.345 16 N CB 0.094 37.798 38.487 -1.305 0.000 0.966 16 N HN 0.532 nan 8.380 nan 0.000 0.590 28 C N 0.161 119.165 119.300 -0.495 0.000 2.935 28 C HA 0.228 4.689 4.460 0.001 0.000 0.308 28 C C 2.571 177.414 174.990 -0.245 0.000 1.263 28 C CA 1.229 60.099 59.018 -0.248 0.000 1.738 28 C CB -0.550 27.099 27.740 -0.151 0.000 2.237 28 C HN 0.835 nan 8.230 nan 0.000 0.600 29 H N 0.698 119.454 119.070 -0.523 0.000 2.426 29 H HA -0.143 4.413 4.556 0.001 0.000 0.298 29 H C 1.514 176.724 175.328 -0.197 0.000 1.107 29 H CA 2.487 58.312 56.048 -0.373 0.000 1.298 29 H CB -0.589 28.899 29.762 -0.456 0.000 1.377 29 H HN 0.476 nan 8.280 nan 0.000 0.519 30 F N 0.471 120.257 119.950 -0.273 0.000 2.128 30 F HA 0.082 4.610 4.527 0.001 0.000 0.295 30 F C 2.656 178.263 175.800 -0.322 0.000 1.100 30 F CA 0.945 58.688 58.000 -0.428 0.000 1.260 30 F CB -0.911 37.818 39.000 -0.451 0.000 1.009 30 F HN 0.077 nan 8.300 nan 0.000 0.476 31 R N 0.224 120.728 120.500 0.008 0.000 2.140 31 R HA -0.229 4.112 4.340 0.001 0.000 0.250 31 R C 2.334 178.683 176.300 0.082 0.000 1.150 31 R CA 1.963 58.102 56.100 0.066 0.000 0.966 31 R CB -0.487 29.838 30.300 0.042 0.000 0.869 31 R HN 0.254 nan 8.270 nan 0.000 0.445 32 R N 0.005 120.523 120.500 0.030 0.000 2.062 32 R HA -0.037 4.304 4.340 0.001 0.000 0.226 32 R C 2.336 178.658 176.300 0.037 0.000 1.125 32 R CA 0.883 57.008 56.100 0.042 0.000 0.966 32 R CB -0.151 30.164 30.300 0.026 0.000 0.861 32 R HN 0.001 nan 8.270 nan 0.000 0.433 33 V N -0.267 119.636 119.914 -0.019 0.000 2.282 33 V HA -0.307 3.814 4.120 0.001 0.000 0.249 33 V C 1.792 177.865 176.094 -0.036 0.000 1.057 33 V CA 2.035 64.304 62.300 -0.052 0.000 1.032 33 V CB -0.563 31.185 31.823 -0.125 0.000 0.645 33 V HN 0.511 nan 8.190 nan 0.000 0.447 34 W N 0.585 121.802 121.300 -0.138 0.000 2.333 34 W HA -0.231 4.430 4.660 0.001 0.000 0.316 34 W C 2.559 179.063 176.519 -0.024 0.000 1.215 34 W CA 2.514 59.801 57.345 -0.097 0.000 1.278 34 W CB -0.486 28.924 29.460 -0.084 0.000 1.154 34 W HN 0.220 nan 8.180 nan 0.000 0.486 35 A N -0.334 122.680 122.820 0.323 0.000 1.915 35 A HA -0.363 3.958 4.320 0.001 0.000 0.220 35 A C 1.919 179.525 177.584 0.037 0.000 1.198 35 A CA 3.488 55.666 52.037 0.236 0.000 0.647 35 A CB -1.720 17.382 19.000 0.171 0.000 0.825 35 A HN 0.454 nan 8.150 nan 0.000 0.456 36 T N -3.646 110.893 114.554 -0.025 0.000 3.067 36 T HA 0.424 4.775 4.350 0.001 0.000 0.257 36 T C 1.749 176.360 174.700 -0.148 0.000 1.105 36 T CA 1.133 63.191 62.100 -0.069 0.000 1.104 36 T CB -0.129 68.711 68.868 -0.047 0.000 0.925 36 T HN 0.574 nan 8.240 nan 0.000 0.498 37 A N 1.051 123.730 122.820 -0.234 0.000 2.014 37 A HA 0.021 4.341 4.320 0.001 0.000 0.218 37 A C 2.406 179.720 177.584 -0.450 0.000 1.163 37 A CA 1.181 53.016 52.037 -0.337 0.000 0.652 37 A CB -0.634 18.113 19.000 -0.421 0.000 0.808 37 A HN 0.564 nan 8.150 nan 0.000 0.449 38 Q N -0.041 119.422 119.800 -0.562 0.000 2.137 38 Q HA -0.087 4.254 4.340 0.001 0.000 0.198 38 Q C 1.660 177.507 176.000 -0.256 0.000 0.960 38 Q CA 1.190 56.663 55.803 -0.551 0.000 0.847 38 Q CB -0.057 28.298 28.738 -0.639 0.000 0.915 38 Q HN 0.682 nan 8.270 nan 0.000 0.448 39 K N 0.275 120.572 120.400 -0.172 0.000 2.209 39 K HA -0.076 4.244 4.320 0.001 0.000 0.204 39 K C 2.095 178.636 176.600 -0.099 0.000 1.048 39 K CA 0.678 56.907 56.287 -0.097 0.000 0.940 39 K CB 0.035 32.499 32.500 -0.061 0.000 0.729 39 K HN 0.248 nan 8.250 nan 0.000 0.451 40 L N 0.202 121.348 121.223 -0.128 0.000 2.156 40 L HA -0.073 4.267 4.340 0.001 0.000 0.208 40 L C 1.547 178.353 176.870 -0.106 0.000 1.095 40 L CA 0.637 55.411 54.840 -0.110 0.000 0.770 40 L CB -0.098 41.888 42.059 -0.123 0.000 0.914 40 L HN 0.098 nan 8.230 nan 0.000 0.439 41 A N -0.163 122.577 122.820 -0.133 0.000 2.911 41 A HA 0.586 4.906 4.320 0.001 0.000 0.304 41 A C 0.437 177.959 177.584 -0.103 0.000 1.144 41 A CA -0.298 51.669 52.037 -0.116 0.000 0.988 41 A CB -0.241 18.676 19.000 -0.138 0.000 1.141 41 A HN 0.137 nan 8.150 nan 0.000 0.552 42 A N 1.063 123.833 122.820 -0.083 0.000 2.404 42 A HA 0.481 4.802 4.320 0.001 0.000 0.273 42 A C 0.132 177.690 177.584 -0.043 0.000 1.144 42 A CA -0.068 51.933 52.037 -0.060 0.000 0.806 42 A CB -0.213 18.761 19.000 -0.045 0.000 1.080 42 A HN 0.620 nan 8.150 nan 0.000 0.509 43 D N 2.140 122.517 120.400 -0.037 0.000 2.705 43 D HA -0.143 4.498 4.640 0.001 0.000 0.240 43 D C -0.437 175.845 176.300 -0.030 0.000 1.137 43 D CA 1.574 55.557 54.000 -0.027 0.000 0.677 43 D CB -0.798 39.992 40.800 -0.016 0.000 1.049 43 D HN 0.748 nan 8.370 nan 0.000 0.427 44 D N -0.287 120.089 120.400 -0.040 0.000 2.498 44 D HA 0.057 4.697 4.640 0.001 0.000 0.223 44 D C -0.400 175.878 176.300 -0.036 0.000 1.125 44 D CA -0.151 53.826 54.000 -0.038 0.000 0.835 44 D CB 0.480 41.252 40.800 -0.046 0.000 1.086 44 D HN 0.151 nan 8.370 nan 0.000 0.510 45 D N -0.295 120.080 120.400 -0.042 0.000 3.278 45 D HA -0.142 4.498 4.640 0.001 0.000 0.233 45 D C 0.982 177.259 176.300 -0.039 0.000 1.149 45 D CA 0.638 54.613 54.000 -0.041 0.000 0.957 45 D CB -0.173 40.611 40.800 -0.027 0.000 0.913 45 D HN 0.176 nan 8.370 nan 0.000 0.409 46 V N -1.303 118.581 119.914 -0.050 0.000 2.950 46 V HA 0.422 4.542 4.120 0.001 0.000 0.231 46 V C 0.910 176.981 176.094 -0.039 0.000 1.205 46 V CA 0.991 63.266 62.300 -0.042 0.000 1.239 46 V CB 0.693 32.484 31.823 -0.052 0.000 1.050 46 V HN 0.384 nan 8.190 nan 0.000 0.498 47 D N -0.478 119.889 120.400 -0.054 0.000 3.899 47 D HA 0.031 4.671 4.640 0.001 0.000 0.168 47 D C -0.011 176.259 176.300 -0.050 0.000 1.210 47 D CA -0.009 53.964 54.000 -0.044 0.000 1.557 47 D CB -1.289 39.502 40.800 -0.014 0.000 1.004 47 D HN 0.392 nan 8.370 nan 0.000 0.866 48 M N 1.440 120.991 119.600 -0.082 0.000 3.731 48 M HA 0.093 4.574 4.480 0.001 0.000 0.176 48 M C 0.363 176.686 176.300 0.038 0.000 1.554 48 M CA 0.739 56.005 55.300 -0.056 0.000 1.718 48 M CB -0.018 32.533 32.600 -0.082 0.000 1.246 48 M HN 0.195 nan 8.290 nan 0.000 0.486 49 L N -2.263 118.998 121.223 0.064 0.000 3.048 49 L HA 0.112 4.453 4.340 0.001 0.000 0.278 49 L C 1.501 178.488 176.870 0.194 0.000 1.057 49 L CA 0.230 55.160 54.840 0.150 0.000 1.073 49 L CB -0.267 41.855 42.059 0.106 0.000 1.802 49 L HN 0.246 nan 8.230 nan 0.000 0.562 50 V N 1.472 121.456 119.914 0.116 0.000 2.575 50 V HA -0.050 4.071 4.120 0.001 0.000 0.242 50 V C 2.351 178.489 176.094 0.072 0.000 1.045 50 V CA 1.485 63.839 62.300 0.090 0.000 1.065 50 V CB 0.142 31.992 31.823 0.046 0.000 0.717 50 V HN 0.405 nan 8.190 nan 0.000 0.467 51 I N -0.501 120.093 120.570 0.040 0.000 2.300 51 I HA -0.252 3.918 4.170 0.001 0.000 0.252 51 I C 2.354 178.506 176.117 0.058 0.000 1.119 51 I CA 2.560 63.854 61.300 -0.009 0.000 1.384 51 I CB -0.785 37.150 38.000 -0.108 0.000 1.062 51 I HN 0.460 nan 8.210 nan 0.000 0.426 52 L N 1.511 122.869 121.223 0.224 0.000 1.976 52 L HA -0.149 4.192 4.340 0.001 0.000 0.209 52 L C 2.540 179.632 176.870 0.370 0.000 1.071 52 L CA 2.623 57.752 54.840 0.482 0.000 0.746 52 L CB -0.855 41.580 42.059 0.627 0.000 0.890 52 L HN 0.242 nan 8.230 nan 0.000 0.432 53 T N 0.254 114.965 114.554 0.262 0.000 2.881 53 T HA -0.097 4.254 4.350 0.001 0.000 0.270 53 T C 1.901 176.726 174.700 0.208 0.000 1.068 53 T CA 1.031 63.277 62.100 0.243 0.000 1.131 53 T CB -0.562 68.311 68.868 0.009 0.000 0.871 53 T HN 0.575 nan 8.240 nan 0.000 0.479 54 A N 1.632 124.515 122.820 0.105 0.000 1.851 54 A HA -0.164 4.157 4.320 0.001 0.000 0.216 54 A C 2.712 180.331 177.584 0.058 0.000 1.195 54 A CA 1.817 53.880 52.037 0.044 0.000 0.622 54 A CB -1.341 17.654 19.000 -0.008 0.000 0.831 54 A HN 0.804 nan 8.150 nan 0.000 0.444 55 C N -3.743 115.581 119.300 0.041 0.000 2.522 55 C HA 0.227 4.688 4.460 0.001 0.000 0.271 55 C C 2.056 176.964 174.990 -0.136 0.000 1.425 55 C CA 0.149 59.209 59.018 0.070 0.000 1.751 55 C CB -2.017 25.692 27.740 -0.051 0.000 1.775 55 C HN 0.502 nan 8.230 nan 0.000 0.557 56 Y N -0.825 119.315 120.300 -0.266 0.000 2.466 56 Y HA 0.314 4.864 4.550 0.001 0.000 0.272 56 Y C 1.501 176.550 175.900 -1.418 0.000 1.169 56 Y CA 0.364 57.983 58.100 -0.801 0.000 1.285 56 Y CB -0.095 38.022 38.460 -0.573 0.000 1.078 56 Y HN 0.340 nan 8.280 nan 0.000 0.523 57 F N -3.034 116.697 119.950 -0.364 0.000 2.964 57 F HA 0.068 4.595 4.527 0.001 0.000 0.371 57 F C 2.118 177.763 175.800 -0.258 0.000 1.026 57 F CA -0.279 57.550 58.000 -0.285 0.000 1.106 57 F CB -0.416 38.523 39.000 -0.102 0.000 1.135 57 F HN 0.107 nan 8.300 nan 0.000 0.557 58 H N -1.110 117.892 119.070 -0.112 0.000 2.550 58 H HA -0.129 4.427 4.556 0.001 0.000 0.292 58 H C 0.161 175.562 175.328 0.122 0.000 1.072 58 H CA 1.684 57.642 56.048 -0.150 0.000 1.217 58 H CB -0.165 29.303 29.762 -0.490 0.000 1.355 58 H HN 0.248 nan 8.280 nan 0.000 0.586 59 D N 0.641 120.977 120.400 -0.105 0.000 2.423 59 D HA 0.085 4.725 4.640 0.001 0.000 0.208 59 D C 1.972 178.384 176.300 0.188 0.000 1.068 59 D CA -0.201 53.878 54.000 0.132 0.000 0.860 59 D CB 0.230 41.181 40.800 0.252 0.000 0.992 59 D HN 0.386 nan 8.370 nan 0.000 0.504 60 I N 1.176 121.869 120.570 0.206 0.000 3.164 60 I HA -0.141 4.029 4.170 0.001 0.000 0.278 60 I C 0.148 176.383 176.117 0.197 0.000 1.320 60 I CA 0.815 62.286 61.300 0.284 0.000 1.422 60 I CB 0.253 38.510 38.000 0.428 0.000 1.066 60 I HN -0.246 nan 8.210 nan 0.000 0.503 61 V N -0.237 119.774 119.914 0.163 0.000 2.841 61 V HA 0.279 4.400 4.120 0.001 0.000 0.363 61 V C 0.606 176.776 176.094 0.126 0.000 1.330 61 V CA -0.449 61.927 62.300 0.127 0.000 1.207 61 V CB -0.742 31.143 31.823 0.104 0.000 1.318 61 V HN 0.408 nan 8.190 nan 0.000 0.603 72 R N 1.276 121.772 120.500 -0.006 0.000 2.272 72 R HA 0.564 4.904 4.340 0.001 0.000 0.323 72 R C 0.089 176.404 176.300 0.025 0.000 1.002 72 R CA 0.345 56.451 56.100 0.011 0.000 0.900 72 R CB 1.445 31.751 30.300 0.011 0.000 1.151 72 R HN 0.400 nan 8.270 nan 0.000 0.507 73 S N -1.551 114.174 115.700 0.042 0.000 2.079 73 S HA -0.045 4.426 4.470 0.001 0.000 0.237 73 S C 1.212 175.875 174.600 0.105 0.000 0.900 73 S CA 0.143 58.382 58.200 0.065 0.000 1.599 73 S CB -0.148 63.088 63.200 0.060 0.000 1.167 73 S HN 0.281 nan 8.310 nan 0.000 0.551 74 S N 2.153 117.920 115.700 0.112 0.000 2.421 74 S HA 0.202 4.673 4.470 0.001 0.000 0.224 74 S C 1.879 176.557 174.600 0.129 0.000 1.035 74 S CA 0.626 58.934 58.200 0.180 0.000 0.953 74 S CB -0.678 62.637 63.200 0.192 0.000 0.810 74 S HN 0.682 nan 8.310 nan 0.000 0.497 75 I N -0.782 119.842 120.570 0.089 0.000 2.454 75 I HA -0.011 4.159 4.170 0.001 0.000 0.254 75 I C 1.657 177.809 176.117 0.059 0.000 1.156 75 I CA 1.025 62.368 61.300 0.071 0.000 1.433 75 I CB -0.326 37.706 38.000 0.054 0.000 1.082 75 I HN 0.234 nan 8.210 nan 0.000 0.432 76 L N 1.316 122.575 121.223 0.061 0.000 2.477 76 L HA 0.225 4.565 4.340 0.001 0.000 0.220 76 L C 2.820 179.722 176.870 0.054 0.000 1.106 76 L CA 1.230 56.099 54.840 0.049 0.000 0.851 76 L CB -0.917 41.169 42.059 0.046 0.000 0.994 76 L HN 0.351 nan 8.230 nan 0.000 0.462 77 A N -0.080 122.786 122.820 0.077 0.000 2.070 77 A HA -0.020 4.301 4.320 0.001 0.000 0.220 77 A C 2.305 179.911 177.584 0.036 0.000 1.159 77 A CA 1.603 53.688 52.037 0.079 0.000 0.656 77 A CB -0.151 18.922 19.000 0.121 0.000 0.800 77 A HN 0.357 nan 8.150 nan 0.000 0.453 78 A N -0.917 121.921 122.820 0.030 0.000 2.085 78 A HA 0.175 4.495 4.320 0.001 0.000 0.208 78 A C 1.625 179.206 177.584 -0.006 0.000 1.191 78 A CA 0.658 52.699 52.037 0.005 0.000 0.799 78 A CB -0.055 18.960 19.000 0.025 0.000 0.877 78 A HN 0.484 nan 8.150 nan 0.000 0.473 79 E N -0.351 119.853 120.200 0.008 0.000 2.511 79 E HA -0.038 4.313 4.350 0.001 0.000 0.196 79 E C 1.186 177.780 176.600 -0.010 0.000 1.066 79 E CA 0.232 56.632 56.400 0.001 0.000 0.871 79 E CB 0.232 29.939 29.700 0.012 0.000 0.863 79 E HN 0.489 nan 8.360 nan 0.000 0.520 80 E N -0.479 119.712 120.200 -0.014 0.000 2.288 80 E HA -0.014 4.336 4.350 0.001 0.000 0.200 80 E C 1.893 178.449 176.600 -0.074 0.000 0.880 80 E CA 0.536 56.921 56.400 -0.024 0.000 0.971 80 E CB 0.169 29.873 29.700 0.006 0.000 0.954 80 E HN 0.011 nan 8.360 nan 0.000 0.489 81 T N 0.689 115.189 114.554 -0.090 0.000 3.007 81 T HA -0.079 4.271 4.350 0.001 0.000 0.270 81 T C 1.848 176.413 174.700 -0.225 0.000 1.107 81 T CA 1.168 63.147 62.100 -0.202 0.000 1.118 81 T CB 0.094 68.868 68.868 -0.158 0.000 0.889 81 T HN 0.008 nan 8.240 nan 0.000 0.506 82 R N 0.042 120.463 120.500 -0.132 0.000 2.075 82 R HA 0.135 4.475 4.340 0.001 0.000 0.226 82 R C 2.693 178.938 176.300 -0.091 0.000 1.114 82 R CA 0.702 56.738 56.100 -0.106 0.000 0.972 82 R CB -0.166 30.101 30.300 -0.056 0.000 0.869 82 R HN 0.159 nan 8.270 nan 0.000 0.437 83 R N 0.747 121.199 120.500 -0.081 0.000 2.075 83 R HA -0.060 4.280 4.340 0.001 0.000 0.232 83 R C 2.135 178.380 176.300 -0.091 0.000 1.126 83 R CA 1.336 57.397 56.100 -0.065 0.000 0.963 83 R CB -0.269 30.001 30.300 -0.049 0.000 0.858 83 R HN 0.299 nan 8.270 nan 0.000 0.435 84 L N 0.800 121.939 121.223 -0.141 0.000 2.141 84 L HA -0.166 4.174 4.340 0.001 0.000 0.209 84 L C 2.459 179.193 176.870 -0.226 0.000 1.094 84 L CA 0.388 55.114 54.840 -0.190 0.000 0.763 84 L CB -0.430 41.475 42.059 -0.257 0.000 0.908 84 L HN 0.173 nan 8.230 nan 0.000 0.437 85 L N 0.172 121.247 121.223 -0.246 0.000 2.127 85 L HA -0.122 4.219 4.340 0.001 0.000 0.211 85 L C 1.787 178.656 176.870 -0.002 0.000 1.089 85 L CA 1.435 56.157 54.840 -0.198 0.000 0.757 85 L CB -0.440 41.481 42.059 -0.230 0.000 0.899 85 L HN 0.142 nan 8.230 nan 0.000 0.434 86 R N 0.186 120.677 120.500 -0.015 0.000 4.886 86 R HA -0.007 4.333 4.340 0.001 0.000 0.181 86 R C 0.449 176.745 176.300 -0.006 0.000 1.989 86 R CA 0.207 56.316 56.100 0.015 0.000 1.623 86 R CB -0.280 30.019 30.300 -0.001 0.000 1.383 86 R HN 0.387 nan 8.270 nan 0.000 0.847 87 E N 0.775 120.976 120.200 0.002 0.000 3.777 87 E HA -0.079 4.272 4.350 0.001 0.000 0.247 87 E C 1.150 177.755 176.600 0.008 0.000 1.256 87 E CA 0.325 56.715 56.400 -0.017 0.000 1.786 87 E CB 0.208 29.872 29.700 -0.059 0.000 1.722 87 E HN 0.196 nan 8.360 nan 0.000 0.810 88 E N 0.157 120.377 120.200 0.033 0.000 2.340 88 E HA 0.019 4.370 4.350 0.001 0.000 0.198 88 E C 1.144 177.839 176.600 0.159 0.000 0.961 88 E CA 0.140 56.583 56.400 0.071 0.000 0.905 88 E CB -0.378 29.358 29.700 0.059 0.000 0.884 88 E HN 0.285 nan 8.360 nan 0.000 0.491 89 F N 2.498 122.445 119.950 -0.004 0.000 2.769 89 F HA 0.166 4.693 4.527 0.001 0.000 0.304 89 F C 1.798 177.612 175.800 0.023 0.000 1.158 89 F CA 0.054 58.067 58.000 0.023 0.000 1.398 89 F CB 0.191 39.176 39.000 -0.024 0.000 1.094 89 F HN -0.019 nan 8.300 nan 0.000 0.553 90 E N -0.026 120.202 120.200 0.047 0.000 2.150 90 E HA -0.221 4.130 4.350 0.001 0.000 0.193 90 E C 1.963 178.531 176.600 -0.054 0.000 0.985 90 E CA 1.296 57.693 56.400 -0.005 0.000 0.814 90 E CB 0.083 29.787 29.700 0.005 0.000 0.752 90 E HN 0.352 nan 8.360 nan 0.000 0.466 91 Q N -0.696 119.069 119.800 -0.059 0.000 2.079 91 Q HA 0.073 4.413 4.340 0.001 0.000 0.200 91 Q C 0.117 176.069 176.000 -0.080 0.000 0.974 91 Q CA 1.248 57.007 55.803 -0.075 0.000 0.840 91 Q CB 0.031 28.733 28.738 -0.061 0.000 0.898 91 Q HN 0.353 nan 8.270 nan 0.000 0.430 92 F N -0.204 119.485 119.950 -0.434 0.000 2.809 92 F HA 0.309 4.837 4.527 0.001 0.000 0.369 92 F C -2.568 172.768 175.800 -0.773 0.000 1.225 92 F CA -2.200 55.503 58.000 -0.495 0.000 1.201 92 F CB 1.713 40.437 39.000 -0.462 0.000 1.527 92 F HN 0.012 nan 8.300 nan 0.000 0.565 93 P HA 0.270 nan 4.420 nan 0.000 0.209 93 P C 0.473 177.613 177.300 -0.266 0.000 1.158 93 P CA 1.663 64.503 63.100 -0.434 0.000 0.899 93 P CB 0.223 31.865 31.700 -0.096 0.000 0.756 94 A N -0.159 122.631 122.820 -0.049 0.000 5.949 94 A HA -0.279 4.042 4.320 0.001 0.000 0.275 94 A C 1.649 179.238 177.584 0.009 0.000 2.055 94 A CA 1.362 53.420 52.037 0.034 0.000 0.713 94 A CB -1.874 17.224 19.000 0.162 0.000 1.146 94 A HN 0.257 nan 8.150 nan 0.000 0.370 95 E N 0.393 120.608 120.200 0.026 0.000 2.268 95 E HA -0.080 4.271 4.350 0.001 0.000 0.195 95 E C 0.513 177.119 176.600 0.010 0.000 0.995 95 E CA 1.129 57.541 56.400 0.021 0.000 0.836 95 E CB -0.163 29.555 29.700 0.030 0.000 0.763 95 E HN 0.498 nan 8.360 nan 0.000 0.491 96 K N 1.231 121.616 120.400 -0.025 0.000 2.199 96 K HA 0.055 4.375 4.320 0.001 0.000 0.226 96 K C 0.739 177.396 176.600 0.096 0.000 1.237 96 K CA 0.069 56.346 56.287 -0.017 0.000 1.170 96 K CB 0.378 32.788 32.500 -0.149 0.000 1.418 96 K HN 0.054 nan 8.250 nan 0.000 0.255 97 I N -0.164 120.454 120.570 0.080 0.000 5.143 97 I HA -0.076 4.095 4.170 0.001 0.000 0.390 97 I C 0.797 176.926 176.117 0.021 0.000 1.080 97 I CA 0.526 61.884 61.300 0.097 0.000 1.551 97 I CB 0.761 38.864 38.000 0.170 0.000 2.242 97 I HN 0.234 nan 8.210 nan 0.000 0.724 98 E N 1.487 121.697 120.200 0.018 0.000 2.400 98 E HA 0.294 4.644 4.350 0.001 0.000 0.195 98 E C 1.829 178.433 176.600 0.006 0.000 1.012 98 E CA 1.231 57.632 56.400 0.002 0.000 0.875 98 E CB 0.294 29.990 29.700 -0.006 0.000 0.859 98 E HN 0.443 nan 8.360 nan 0.000 0.498 99 A N -0.201 122.629 122.820 0.016 0.000 1.984 99 A HA 0.043 4.364 4.320 0.001 0.000 0.214 99 A C 1.831 179.435 177.584 0.034 0.000 1.173 99 A CA 0.786 52.844 52.037 0.035 0.000 0.673 99 A CB 0.000 19.017 19.000 0.028 0.000 0.830 99 A HN 0.132 nan 8.150 nan 0.000 0.453 100 V N -1.357 118.554 119.914 -0.005 0.000 3.592 100 V HA -0.103 4.017 4.120 0.001 0.000 0.272 100 V C 1.477 177.551 176.094 -0.033 0.000 1.228 100 V CA 1.010 63.283 62.300 -0.044 0.000 1.173 100 V CB -0.998 30.732 31.823 -0.156 0.000 0.873 100 V HN 0.668 nan 8.190 nan 0.000 0.476 101 C N -1.554 117.752 119.300 0.009 0.000 3.228 101 C HA 0.196 4.657 4.460 0.001 0.000 0.290 101 C C 2.107 177.158 174.990 0.102 0.000 1.301 101 C CA 0.030 59.063 59.018 0.025 0.000 1.703 101 C CB -0.752 26.994 27.740 0.008 0.000 2.141 101 C HN 0.705 nan 8.230 nan 0.000 0.656 102 H N -0.129 118.931 119.070 -0.016 0.000 2.460 102 H HA 0.119 4.675 4.556 0.001 0.000 0.297 102 H C 2.282 177.608 175.328 -0.004 0.000 1.023 102 H CA 0.986 57.032 56.048 -0.003 0.000 1.321 102 H CB 0.359 30.119 29.762 -0.003 0.000 1.455 102 H HN 0.381 nan 8.280 nan 0.000 0.539 103 A N 1.832 124.674 122.820 0.036 0.000 1.841 103 A HA -0.129 4.192 4.320 0.001 0.000 0.216 103 A C 1.803 179.333 177.584 -0.089 0.000 1.199 103 A CA 1.301 53.304 52.037 -0.056 0.000 0.621 103 A CB -0.926 18.050 19.000 -0.039 0.000 0.835 103 A HN 0.415 nan 8.150 nan 0.000 0.445 104 I N -0.423 120.100 120.570 -0.079 0.000 3.407 104 I HA 0.083 4.254 4.170 0.001 0.000 0.308 104 I C 1.128 177.195 176.117 -0.084 0.000 1.151 104 I CA 0.617 61.831 61.300 -0.145 0.000 1.258 104 I CB -0.643 37.322 38.000 -0.057 0.000 1.021 104 I HN 0.407 nan 8.210 nan 0.000 0.543 105 A N 0.977 123.790 122.820 -0.012 0.000 2.599 105 A HA 0.584 4.904 4.320 0.001 0.000 0.162 105 A C 0.884 178.543 177.584 0.125 0.000 1.654 105 A CA 0.316 52.409 52.037 0.094 0.000 1.214 105 A CB 0.357 19.414 19.000 0.095 0.000 1.505 105 A HN 0.302 nan 8.150 nan 0.000 0.481 106 A N 1.101 123.952 122.820 0.051 0.000 2.978 106 A HA 0.624 4.944 4.320 0.001 0.000 0.341 106 A C 0.271 177.909 177.584 0.090 0.000 1.105 106 A CA 0.293 52.329 52.037 -0.003 0.000 0.819 106 A CB -0.229 18.609 19.000 -0.270 0.000 1.080 106 A HN 0.736 nan 8.150 nan 0.000 0.476 107 H N -1.117 117.922 119.070 -0.051 0.000 3.049 107 H HA 0.145 4.702 4.556 0.001 0.000 0.212 107 H C 0.116 175.449 175.328 0.010 0.000 0.894 107 H CA 0.714 56.722 56.048 -0.068 0.000 0.968 107 H CB -0.377 29.301 29.762 -0.141 0.000 1.271 107 H HN 0.520 nan 8.280 nan 0.000 0.531 108 S N 2.115 117.484 115.700 -0.553 0.000 2.429 108 S HA 0.330 4.801 4.470 0.001 0.000 0.302 108 S C 0.398 175.005 174.600 0.012 0.000 1.115 108 S CA -0.865 57.144 58.200 -0.318 0.000 1.095 108 S CB -0.016 62.895 63.200 -0.482 0.000 0.987 108 S HN 0.414 nan 8.310 nan 0.000 0.474 109 F N 1.395 121.263 119.950 -0.137 0.000 2.712 109 F HA 0.280 4.807 4.527 0.001 0.000 0.297 109 F C 1.009 176.774 175.800 -0.058 0.000 1.278 109 F CA -0.730 57.221 58.000 -0.081 0.000 1.441 109 F CB -0.621 38.337 39.000 -0.070 0.000 1.063 109 F HN 0.499 nan 8.300 nan 0.000 0.511 110 S N 0.439 116.015 115.700 -0.208 0.000 2.470 110 S HA 0.200 4.670 4.470 0.001 0.000 0.222 110 S C 1.944 176.475 174.600 -0.114 0.000 1.024 110 S CA 0.550 58.598 58.200 -0.253 0.000 0.931 110 S CB 0.310 63.397 63.200 -0.190 0.000 0.791 110 S HN 0.596 nan 8.310 nan 0.000 0.513 111 A N 0.317 123.110 122.820 -0.044 0.000 2.303 111 A HA 0.340 4.660 4.320 0.001 0.000 0.217 111 A C 0.636 178.229 177.584 0.015 0.000 1.205 111 A CA -0.024 52.012 52.037 -0.002 0.000 0.875 111 A CB -0.064 18.955 19.000 0.031 0.000 0.910 111 A HN 0.228 nan 8.150 nan 0.000 0.501 112 Q N -0.627 119.188 119.800 0.026 0.000 2.461 112 Q HA -0.169 4.171 4.340 0.001 0.000 0.273 112 Q C -0.250 175.775 176.000 0.041 0.000 1.163 112 Q CA 0.732 56.563 55.803 0.047 0.000 0.929 112 Q CB -1.655 27.104 28.738 0.035 0.000 1.334 112 Q HN 0.548 nan 8.270 nan 0.000 0.499 113 I N 0.964 121.558 120.570 0.040 0.000 2.357 113 I HA 0.180 4.350 4.170 0.001 0.000 0.300 113 I C 0.916 177.031 176.117 -0.004 0.000 1.159 113 I CA -0.002 61.320 61.300 0.037 0.000 1.339 113 I CB -0.810 37.218 38.000 0.047 0.000 1.458 113 I HN 0.292 nan 8.210 nan 0.000 0.577 114 A N 10.675 133.505 122.820 0.016 0.000 2.561 114 A HA 0.225 4.545 4.320 0.001 0.000 0.251 114 A C -1.910 175.637 177.584 -0.061 0.000 1.062 114 A CA -0.634 51.401 52.037 -0.003 0.000 0.761 114 A CB -0.671 18.347 19.000 0.029 0.000 0.986 114 A HN 0.471 nan 8.150 nan 0.000 0.510 115 P HA 0.152 nan 4.420 nan 0.000 0.282 115 P C 0.103 177.393 177.300 -0.017 0.000 1.262 115 P CA -0.277 62.685 63.100 -0.229 0.000 0.773 115 P CB 1.258 32.856 31.700 -0.171 0.000 0.879 116 L N 1.994 123.328 121.223 0.184 0.000 2.362 116 L HA 0.115 4.456 4.340 0.001 0.000 0.204 116 L C 1.194 178.139 176.870 0.125 0.000 1.060 116 L CA 1.280 56.234 54.840 0.190 0.000 0.827 116 L CB -1.472 40.727 42.059 0.233 0.000 1.027 116 L HN 0.307 nan 8.230 nan 0.000 0.474 117 T N -0.756 113.908 114.554 0.184 0.000 2.916 117 T HA -0.000 4.350 4.350 0.001 0.000 0.303 117 T C 1.388 176.109 174.700 0.035 0.000 1.025 117 T CA 0.303 62.463 62.100 0.099 0.000 1.142 117 T CB 1.357 70.299 68.868 0.124 0.000 0.947 117 T HN 0.177 nan 8.240 nan 0.000 0.544 118 T N 0.762 115.322 114.554 0.011 0.000 3.051 118 T HA -0.102 4.249 4.350 0.001 0.000 0.269 118 T C 1.489 176.171 174.700 -0.030 0.000 1.127 118 T CA 0.935 63.026 62.100 -0.014 0.000 1.107 118 T CB -0.270 68.587 68.868 -0.019 0.000 0.898 118 T HN 0.655 nan 8.240 nan 0.000 0.517 119 E N 0.937 121.125 120.200 -0.019 0.000 2.140 119 E HA 0.196 4.547 4.350 0.001 0.000 0.191 119 E C 2.318 178.891 176.600 -0.046 0.000 0.973 119 E CA 0.909 57.288 56.400 -0.036 0.000 0.829 119 E CB -0.801 28.889 29.700 -0.018 0.000 0.781 119 E HN 0.591 nan 8.360 nan 0.000 0.466 120 A N 1.237 124.042 122.820 -0.026 0.000 2.239 120 A HA -0.038 4.282 4.320 0.001 0.000 0.209 120 A C 1.967 179.499 177.584 -0.086 0.000 1.171 120 A CA 0.723 52.723 52.037 -0.060 0.000 0.768 120 A CB -0.094 18.862 19.000 -0.073 0.000 0.790 120 A HN -0.100 nan 8.150 nan 0.000 0.478 121 K N -0.126 120.233 120.400 -0.069 0.000 2.168 121 K HA 0.148 4.468 4.320 0.001 0.000 0.201 121 K C 1.677 178.226 176.600 -0.084 0.000 1.049 121 K CA 0.516 56.759 56.287 -0.073 0.000 0.974 121 K CB -0.266 32.200 32.500 -0.056 0.000 0.792 121 K HN 0.420 nan 8.250 nan 0.000 0.463 122 I N 1.272 121.787 120.570 -0.092 0.000 2.423 122 I HA -0.191 3.979 4.170 0.001 0.000 0.254 122 I C 2.209 178.249 176.117 -0.128 0.000 1.151 122 I CA 0.987 62.218 61.300 -0.115 0.000 1.421 122 I CB -1.104 36.812 38.000 -0.139 0.000 1.079 122 I HN -0.187 nan 8.210 nan 0.000 0.431 123 V N 0.316 120.158 119.914 -0.121 0.000 2.379 123 V HA -0.140 3.980 4.120 0.001 0.000 0.243 123 V C 2.412 178.440 176.094 -0.110 0.000 1.035 123 V CA 1.091 63.312 62.300 -0.131 0.000 1.035 123 V CB -0.660 31.084 31.823 -0.132 0.000 0.673 123 V HN 0.407 nan 8.190 nan 0.000 0.457 124 Q N -0.360 119.390 119.800 -0.083 0.000 2.561 124 Q HA -0.221 4.120 4.340 0.001 0.000 0.217 124 Q C 1.097 177.047 176.000 -0.083 0.000 0.980 124 Q CA 1.317 57.082 55.803 -0.063 0.000 0.927 124 Q CB 0.027 28.727 28.738 -0.062 0.000 0.980 124 Q HN 0.681 nan 8.270 nan 0.000 0.525 125 D N -1.383 118.963 120.400 -0.091 0.000 2.725 125 D HA 0.139 4.780 4.640 0.001 0.000 0.269 125 D C 1.508 177.758 176.300 -0.083 0.000 1.018 125 D CA 1.056 55.003 54.000 -0.090 0.000 0.956 125 D CB -0.071 40.675 40.800 -0.089 0.000 1.141 125 D HN 0.180 nan 8.370 nan 0.000 0.478 126 A N 0.606 123.370 122.820 -0.094 0.000 1.908 126 A HA -0.224 4.097 4.320 0.001 0.000 0.218 126 A C 1.869 179.425 177.584 -0.046 0.000 1.181 126 A CA 2.252 54.238 52.037 -0.085 0.000 0.627 126 A CB -0.721 18.206 19.000 -0.123 0.000 0.818 126 A HN 0.247 nan 8.150 nan 0.000 0.445 127 D N -1.372 118.996 120.400 -0.054 0.000 2.149 127 D HA -0.104 4.536 4.640 0.001 0.000 0.201 127 D C 2.118 178.442 176.300 0.041 0.000 0.972 127 D CA 0.987 55.004 54.000 0.029 0.000 0.835 127 D CB -0.081 40.668 40.800 -0.085 0.000 0.966 127 D HN 0.386 nan 8.370 nan 0.000 0.476 128 R N -0.386 120.094 120.500 -0.033 0.000 2.235 128 R HA 0.077 4.418 4.340 0.001 0.000 0.213 128 R C 1.897 178.154 176.300 -0.071 0.000 1.059 128 R CA 0.262 56.321 56.100 -0.070 0.000 0.997 128 R CB -0.047 30.181 30.300 -0.120 0.000 0.884 128 R HN 0.283 nan 8.270 nan 0.000 0.462 129 L N 0.211 121.405 121.223 -0.048 0.000 2.492 129 L HA -0.019 4.321 4.340 0.001 0.000 0.223 129 L C 1.435 178.288 176.870 -0.028 0.000 1.132 129 L CA 0.562 55.375 54.840 -0.046 0.000 0.850 129 L CB 0.143 42.178 42.059 -0.039 0.000 0.966 129 L HN 0.057 nan 8.230 nan 0.000 0.454 130 E N -0.268 119.937 120.200 0.007 0.000 2.511 130 E HA -0.040 4.310 4.350 0.001 0.000 0.196 130 E C 1.692 178.270 176.600 -0.036 0.000 1.066 130 E CA 0.686 57.099 56.400 0.022 0.000 0.871 130 E CB 0.198 29.978 29.700 0.134 0.000 0.863 130 E HN 0.401 nan 8.360 nan 0.000 0.520 131 A N -0.568 122.214 122.820 -0.064 0.000 2.095 131 A HA 0.237 4.558 4.320 0.001 0.000 0.212 131 A C 0.715 178.211 177.584 -0.147 0.000 1.162 131 A CA 0.103 52.077 52.037 -0.106 0.000 0.753 131 A CB 0.184 19.112 19.000 -0.120 0.000 0.840 131 A HN 0.181 nan 8.150 nan 0.000 0.468 132 L N -2.070 119.084 121.223 -0.114 0.000 2.335 132 L HA 0.690 5.030 4.340 0.001 0.000 0.268 132 L C 1.081 177.926 176.870 -0.042 0.000 1.016 132 L CA -0.190 54.590 54.840 -0.100 0.000 0.805 132 L CB 0.707 42.720 42.059 -0.077 0.000 1.311 132 L HN 0.513 nan 8.230 nan 0.000 0.456 133 G N -0.282 108.537 108.800 0.032 0.000 2.693 133 G HA2 -0.129 3.832 3.960 0.001 0.000 0.226 133 G HA3 -0.129 3.832 3.960 0.001 0.000 0.226 133 G C 0.574 175.516 174.900 0.069 0.000 1.354 133 G CA 0.150 45.275 45.100 0.041 0.000 0.873 133 G HN 0.983 nan 8.290 nan 0.000 0.562 134 A N -0.738 122.010 122.820 -0.121 0.000 1.873 134 A HA -0.018 4.303 4.320 0.001 0.000 0.218 134 A C 2.541 180.137 177.584 0.019 0.000 1.193 134 A CA 3.221 55.243 52.037 -0.026 0.000 0.629 134 A CB -0.509 18.384 19.000 -0.177 0.000 0.826 134 A HN 1.235 nan 8.150 nan 0.000 0.447 135 I N 0.003 120.556 120.570 -0.028 0.000 2.286 135 I HA -0.152 4.018 4.170 0.001 0.000 0.248 135 I C 2.593 178.685 176.117 -0.042 0.000 1.115 135 I CA 1.427 62.710 61.300 -0.028 0.000 1.392 135 I CB -2.343 35.636 38.000 -0.034 0.000 1.065 135 I HN 0.310 nan 8.210 nan 0.000 0.418 136 G N 1.713 110.482 108.800 -0.053 0.000 2.421 136 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 136 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 136 G C 1.739 176.550 174.900 -0.148 0.000 1.171 136 G CA 0.630 45.667 45.100 -0.105 0.000 0.775 136 G HN 0.372 nan 8.290 nan 0.000 0.543 137 L N 1.233 122.400 121.223 -0.094 0.000 2.265 137 L HA 0.204 4.545 4.340 0.001 0.000 0.215 137 L C 2.828 179.659 176.870 -0.064 0.000 1.117 137 L CA 1.872 56.631 54.840 -0.135 0.000 0.782 137 L CB -0.385 41.656 42.059 -0.030 0.000 0.914 137 L HN 0.225 nan 8.230 nan 0.000 0.441 138 A N -0.632 122.188 122.820 -0.000 0.000 1.903 138 A HA -0.108 4.213 4.320 0.001 0.000 0.213 138 A C 2.510 180.101 177.584 0.012 0.000 1.185 138 A CA 1.090 53.161 52.037 0.056 0.000 0.628 138 A CB -0.539 18.487 19.000 0.043 0.000 0.830 138 A HN 0.436 nan 8.150 nan 0.000 0.446 139 R N 0.158 120.627 120.500 -0.051 0.000 2.080 139 R HA -0.137 4.203 4.340 0.001 0.000 0.236 139 R C 1.957 178.205 176.300 -0.087 0.000 1.137 139 R CA 2.075 58.137 56.100 -0.065 0.000 0.943 139 R CB -0.598 29.651 30.300 -0.084 0.000 0.846 139 R HN 0.301 nan 8.270 nan 0.000 0.431 140 V N 0.622 120.425 119.914 -0.185 0.000 2.317 140 V HA -0.297 3.823 4.120 0.001 0.000 0.251 140 V C 2.099 178.048 176.094 -0.241 0.000 1.065 140 V CA 2.161 64.310 62.300 -0.252 0.000 1.049 140 V CB -0.676 30.860 31.823 -0.479 0.000 0.651 140 V HN 0.305 nan 8.190 nan 0.000 0.450 141 F N -0.209 119.772 119.950 0.052 0.000 2.317 141 F HA 0.216 4.743 4.527 0.001 0.000 0.293 141 F C 2.433 178.244 175.800 0.019 0.000 1.085 141 F CA 0.580 58.603 58.000 0.038 0.000 1.390 141 F CB -0.475 38.538 39.000 0.022 0.000 1.077 141 F HN 0.063 nan 8.300 nan 0.000 0.517 142 A N 0.587 123.503 122.820 0.160 0.000 1.834 142 A HA -0.152 4.168 4.320 0.001 0.000 0.216 142 A C 2.304 179.921 177.584 0.055 0.000 1.203 142 A CA 2.039 54.129 52.037 0.088 0.000 0.621 142 A CB -1.264 17.762 19.000 0.042 0.000 0.841 142 A HN 0.090 nan 8.150 nan 0.000 0.446 143 V N -0.185 119.740 119.914 0.018 0.000 2.222 143 V HA -0.314 3.806 4.120 0.001 0.000 0.252 143 V C 2.754 178.855 176.094 0.012 0.000 1.060 143 V CA 2.640 64.937 62.300 -0.006 0.000 1.027 143 V CB -1.055 30.743 31.823 -0.043 0.000 0.644 143 V HN 0.663 nan 8.190 nan 0.000 0.448 144 S N -0.192 115.525 115.700 0.027 0.000 2.461 144 S HA -0.194 4.276 4.470 0.001 0.000 0.246 144 S C 1.872 176.520 174.600 0.080 0.000 1.007 144 S CA 1.565 59.802 58.200 0.062 0.000 0.976 144 S CB -0.603 62.680 63.200 0.138 0.000 0.763 144 S HN 0.740 nan 8.310 nan 0.000 0.508 145 G N 0.310 109.160 108.800 0.082 0.000 2.394 145 G HA2 0.090 4.051 3.960 0.001 0.000 0.214 145 G HA3 0.090 4.051 3.960 0.001 0.000 0.214 145 G C 1.623 176.547 174.900 0.040 0.000 1.176 145 G CA 0.748 45.889 45.100 0.068 0.000 0.786 145 G HN 0.626 nan 8.290 nan 0.000 0.533 146 A N 0.686 123.523 122.820 0.029 0.000 1.841 146 A HA 0.106 4.426 4.320 0.001 0.000 0.214 146 A C 2.243 179.835 177.584 0.014 0.000 1.195 146 A CA 1.353 53.400 52.037 0.017 0.000 0.611 146 A CB -0.588 18.418 19.000 0.010 0.000 0.835 146 A HN 0.263 nan 8.150 nan 0.000 0.443 147 L N 0.126 121.356 121.223 0.011 0.000 2.447 147 L HA 0.051 4.391 4.340 0.001 0.000 0.225 147 L C 1.598 178.478 176.870 0.017 0.000 1.148 147 L CA 0.959 55.804 54.840 0.008 0.000 0.808 147 L CB -1.498 40.560 42.059 -0.002 0.000 0.928 147 L HN 0.602 nan 8.230 nan 0.000 0.448 148 G N -0.219 108.595 108.800 0.024 0.000 2.290 148 G HA2 -0.196 3.764 3.960 0.001 0.000 0.270 148 G HA3 -0.196 3.764 3.960 0.001 0.000 0.270 148 G C 0.595 175.508 174.900 0.023 0.000 0.891 148 G CA 0.457 45.571 45.100 0.025 0.000 1.321 148 G HN 0.217 nan 8.290 nan 0.000 0.425 149 V N 0.558 120.492 119.914 0.034 0.000 3.528 149 V HA 0.610 4.730 4.120 0.001 0.000 0.294 149 V C 1.610 177.693 176.094 -0.018 0.000 1.404 149 V CA 1.015 63.332 62.300 0.030 0.000 1.065 149 V CB -0.930 30.930 31.823 0.062 0.000 0.904 149 V HN 2.525 nan 8.190 nan 0.000 0.435 150 A N 1.455 124.281 122.820 0.011 0.000 6.643 150 A HA -0.078 4.243 4.320 0.001 0.000 0.230 150 A C 0.293 177.898 177.584 0.036 0.000 2.273 150 A CA 1.247 53.289 52.037 0.009 0.000 0.690 150 A CB -1.182 17.732 19.000 -0.143 0.000 0.908 150 A HN 1.485 nan 8.150 nan 0.000 0.366 151 L N -5.730 115.535 121.223 0.070 0.000 4.729 151 L HA 0.529 4.869 4.340 0.001 0.000 0.475 151 L C 0.348 177.246 176.870 0.046 0.000 0.998 151 L CA -0.665 54.235 54.840 0.101 0.000 1.787 151 L CB -0.680 41.492 42.059 0.188 0.000 1.626 151 L HN 0.776 nan 8.230 nan 0.000 0.597 152 F N 2.147 122.035 119.950 -0.103 0.000 2.444 152 F HA 0.073 4.600 4.527 0.001 0.000 0.297 152 F C 2.256 178.024 175.800 -0.052 0.000 1.295 152 F CA 1.132 59.083 58.000 -0.081 0.000 1.286 152 F CB 0.107 39.049 39.000 -0.097 0.000 1.298 152 F HN 0.173 nan 8.300 nan 0.000 0.531 153 D N 0.582 121.073 120.400 0.152 0.000 2.311 153 D HA -0.198 4.442 4.640 0.001 0.000 0.204 153 D C 2.044 178.335 176.300 -0.015 0.000 1.000 153 D CA 1.315 55.336 54.000 0.034 0.000 0.910 153 D CB -0.383 40.445 40.800 0.046 0.000 0.900 153 D HN 0.675 nan 8.370 nan 0.000 0.463 154 G N 0.598 109.455 108.800 0.096 0.000 2.564 154 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 154 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 154 G C 1.431 176.173 174.900 -0.263 0.000 1.120 154 G CA 1.230 46.434 45.100 0.173 0.000 0.752 154 G HN 0.490 nan 8.290 nan 0.000 0.558 155 E N -0.355 119.700 120.200 -0.242 0.000 2.372 155 E HA 0.011 4.361 4.350 0.001 0.000 0.201 155 E C 1.664 178.057 176.600 -0.344 0.000 0.938 155 E CA 0.644 56.748 56.400 -0.494 0.000 0.944 155 E CB -0.353 29.464 29.700 0.195 0.000 0.937 155 E HN 0.129 nan 8.360 nan 0.000 0.495 156 D N 1.165 121.441 120.400 -0.206 0.000 2.078 156 D HA -0.062 4.579 4.640 0.001 0.000 0.193 156 D C -0.707 175.502 176.300 -0.152 0.000 0.990 156 D CA 1.329 55.260 54.000 -0.116 0.000 0.827 156 D CB -1.086 39.657 40.800 -0.096 0.000 0.975 156 D HN 0.168 nan 8.370 nan 0.000 0.451 157 P HA -0.061 nan 4.420 nan 0.000 0.234 157 P C 0.429 177.537 177.300 -0.320 0.000 1.162 157 P CA 0.300 63.209 63.100 -0.318 0.000 0.759 157 P CB -0.425 31.037 31.700 -0.396 0.000 0.813 158 F N -0.454 119.398 119.950 -0.162 0.000 2.788 158 F HA 0.076 4.604 4.527 0.001 0.000 0.300 158 F C 1.996 177.782 175.800 -0.024 0.000 1.229 158 F CA -0.467 57.492 58.000 -0.068 0.000 1.446 158 F CB -1.387 37.620 39.000 0.012 0.000 1.118 158 F HN 0.003 nan 8.300 nan 0.000 0.579 159 A N -0.937 121.945 122.820 0.103 0.000 2.119 159 A HA -0.071 4.249 4.320 0.001 0.000 0.216 159 A C 1.949 179.571 177.584 0.064 0.000 1.152 159 A CA 0.986 53.064 52.037 0.069 0.000 0.708 159 A CB -0.158 18.847 19.000 0.008 0.000 0.805 159 A HN 0.426 nan 8.150 nan 0.000 0.460 160 Q N -1.916 117.920 119.800 0.061 0.000 2.211 160 Q HA 0.205 4.546 4.340 0.001 0.000 0.242 160 Q C 0.136 176.311 176.000 0.291 0.000 0.825 160 Q CA -0.068 55.810 55.803 0.125 0.000 0.951 160 Q CB 0.602 29.401 28.738 0.102 0.000 1.130 160 Q HN 0.838 nan 8.270 nan 0.000 0.496 161 H N -0.535 118.634 119.070 0.164 0.000 3.047 161 H HA 0.498 5.055 4.556 0.001 0.000 0.253 161 H C -0.236 175.099 175.328 0.013 0.000 1.587 161 H CA -1.250 54.895 56.048 0.161 0.000 1.652 161 H CB 0.928 30.918 29.762 0.381 0.000 1.618 161 H HN -0.272 nan 8.280 nan 0.000 0.956 162 R N 1.396 121.880 120.500 -0.026 0.000 2.711 162 R HA 0.282 4.622 4.340 0.001 0.000 0.284 162 R C -2.673 173.128 176.300 -0.831 0.000 0.968 162 R CA -2.734 53.185 56.100 -0.302 0.000 0.924 162 R CB 0.893 31.092 30.300 -0.168 0.000 1.162 162 R HN 0.499 nan 8.270 nan 0.000 0.465 163 P HA 0.189 nan 4.420 nan 0.000 0.281 163 P C 0.155 177.217 177.300 -0.395 0.000 1.286 163 P CA -0.105 62.581 63.100 -0.691 0.000 0.772 163 P CB 0.677 32.192 31.700 -0.309 0.000 0.862 164 L N 1.304 122.296 121.223 -0.385 0.000 2.558 164 L HA 0.064 4.404 4.340 0.001 0.000 0.225 164 L C 1.024 177.893 176.870 -0.001 0.000 1.128 164 L CA 0.090 54.843 54.840 -0.146 0.000 0.868 164 L CB -0.758 41.235 42.059 -0.109 0.000 1.006 164 L HN 0.402 nan 8.230 nan 0.000 0.454 165 D N -0.167 120.257 120.400 0.040 0.000 4.105 165 D HA -0.252 4.388 4.640 0.001 0.000 0.289 165 D C -0.048 176.352 176.300 0.166 0.000 2.261 165 D CA 1.286 55.367 54.000 0.134 0.000 1.093 165 D CB 0.157 41.018 40.800 0.102 0.000 1.035 165 D HN 0.092 nan 8.370 nan 0.000 1.218 170 A N 0.882 123.883 122.820 0.301 0.000 1.865 170 A HA -0.178 4.142 4.320 0.001 0.000 0.217 170 A C 2.004 179.798 177.584 0.350 0.000 1.191 170 A CA 1.917 54.131 52.037 0.294 0.000 0.623 170 A CB -0.358 18.825 19.000 0.305 0.000 0.826 170 A HN 0.683 nan 8.150 nan 0.000 0.444 171 L N -0.136 121.274 121.223 0.311 0.000 2.456 171 L HA -0.207 4.133 4.340 0.001 0.000 0.225 171 L C 1.295 178.282 176.870 0.195 0.000 1.142 171 L CA 2.080 56.973 54.840 0.088 0.000 0.796 171 L CB -0.533 41.554 42.059 0.046 0.000 0.920 171 L HN 0.344 nan 8.230 nan 0.000 0.446 172 D N -2.085 118.514 120.400 0.330 0.000 2.162 172 D HA -0.154 4.487 4.640 0.001 0.000 0.205 172 D C 1.854 178.319 176.300 0.276 0.000 0.964 172 D CA 0.789 54.968 54.000 0.298 0.000 0.847 172 D CB -0.019 40.968 40.800 0.311 0.000 0.988 172 D HN 0.467 nan 8.370 nan 0.000 0.480 173 H N -0.280 118.913 119.070 0.204 0.000 2.520 173 H HA -0.146 4.411 4.556 0.001 0.000 0.295 173 H C 1.522 176.909 175.328 0.099 0.000 1.096 173 H CA 1.020 57.142 56.048 0.123 0.000 1.249 173 H CB -0.341 29.476 29.762 0.091 0.000 1.365 173 H HN 0.033 nan 8.280 nan 0.000 0.556 174 F N 0.847 120.744 119.950 -0.087 0.000 2.014 174 F HA -0.157 4.371 4.527 0.001 0.000 0.295 174 F C 2.255 177.894 175.800 -0.267 0.000 1.145 174 F CA 1.843 59.727 58.000 -0.194 0.000 1.178 174 F CB -0.674 38.255 39.000 -0.118 0.000 0.972 174 F HN 0.390 nan 8.300 nan 0.000 0.476 175 Q N -1.036 118.718 119.800 -0.077 0.000 2.247 175 Q HA 0.103 4.444 4.340 0.001 0.000 0.234 175 Q C 0.775 176.687 176.000 -0.147 0.000 0.899 175 Q CA 0.674 56.320 55.803 -0.260 0.000 0.951 175 Q CB 0.171 28.592 28.738 -0.527 0.000 1.057 175 Q HN 0.313 nan 8.270 nan 0.000 0.444 176 T N -1.135 113.351 114.554 -0.114 0.000 3.028 176 T HA 0.098 4.448 4.350 0.001 0.000 0.250 176 T C 1.170 175.824 174.700 -0.076 0.000 0.979 176 T CA 0.627 62.691 62.100 -0.060 0.000 1.004 176 T CB 0.394 69.271 68.868 0.016 0.000 1.120 176 T HN 0.360 nan 8.240 nan 0.000 0.482 177 K N -0.488 119.803 120.400 -0.181 0.000 2.509 177 K HA 0.237 4.558 4.320 0.001 0.000 0.205 177 K C 1.845 178.267 176.600 -0.296 0.000 1.336 177 K CA 0.119 56.297 56.287 -0.181 0.000 0.912 177 K CB -0.286 32.123 32.500 -0.152 0.000 1.568 177 K HN 0.114 nan 8.250 nan 0.000 0.475 178 L N 1.891 122.864 121.223 -0.417 0.000 2.012 178 L HA -0.148 4.192 4.340 0.001 0.000 0.210 178 L C 2.248 178.933 176.870 -0.309 0.000 1.073 178 L CA 1.348 55.944 54.840 -0.408 0.000 0.748 178 L CB -0.607 41.102 42.059 -0.583 0.000 0.891 178 L HN 0.245 nan 8.230 nan 0.000 0.431 179 L N -1.024 120.031 121.223 -0.280 0.000 2.551 179 L HA -0.087 4.253 4.340 0.001 0.000 0.228 179 L C 1.863 178.635 176.870 -0.164 0.000 1.153 179 L CA 1.396 56.112 54.840 -0.207 0.000 0.851 179 L CB -0.610 41.309 42.059 -0.233 0.000 0.959 179 L HN 0.238 nan 8.230 nan 0.000 0.451 180 K N -1.791 118.501 120.400 -0.180 0.000 2.358 180 K HA 0.197 4.517 4.320 0.001 0.000 0.200 180 K C 1.694 178.184 176.600 -0.182 0.000 1.030 180 K CA -0.099 56.099 56.287 -0.150 0.000 1.097 180 K CB 0.457 32.882 32.500 -0.125 0.000 0.862 180 K HN 0.182 nan 8.250 nan 0.000 0.534 181 L N 1.978 123.065 121.223 -0.226 0.000 2.056 181 L HA -0.077 4.264 4.340 0.001 0.000 0.207 181 L C -0.645 176.110 176.870 -0.191 0.000 1.078 181 L CA 1.297 55.980 54.840 -0.261 0.000 0.749 181 L CB -1.145 40.742 42.059 -0.286 0.000 0.901 181 L HN 0.096 nan 8.230 nan 0.000 0.433 182 P HA -0.219 nan 4.420 nan 0.000 0.217 182 P C 1.330 178.569 177.300 -0.101 0.000 1.150 182 P CA 1.416 64.448 63.100 -0.113 0.000 0.832 182 P CB -0.078 31.568 31.700 -0.090 0.000 0.787 183 Q N 0.561 120.302 119.800 -0.098 0.000 2.167 183 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 183 Q C 1.573 177.523 176.000 -0.083 0.000 0.970 183 Q CA 1.923 57.678 55.803 -0.080 0.000 0.855 183 Q CB -1.350 27.347 28.738 -0.068 0.000 0.911 183 Q HN 0.226 nan 8.270 nan 0.000 0.438 184 T N -2.236 112.254 114.554 -0.106 0.000 3.206 184 T HA 0.319 4.669 4.350 0.001 0.000 0.253 184 T C 0.206 174.838 174.700 -0.114 0.000 1.042 184 T CA -0.547 61.489 62.100 -0.106 0.000 0.931 184 T CB 0.018 68.806 68.868 -0.133 0.000 1.029 184 T HN 0.058 nan 8.240 nan 0.000 0.564 185 M N 2.224 121.759 119.600 -0.107 0.000 2.228 185 M HA 0.305 4.785 4.480 0.001 0.000 0.351 185 M C 0.693 176.944 176.300 -0.081 0.000 1.233 185 M CA 0.232 55.471 55.300 -0.102 0.000 1.129 185 M CB 0.929 33.473 32.600 -0.093 0.000 1.604 185 M HN 0.171 nan 8.290 nan 0.000 0.457 186 Q N 1.329 121.082 119.800 -0.077 0.000 2.188 186 Q HA 0.239 4.580 4.340 0.001 0.000 0.212 186 Q C -0.680 175.285 176.000 -0.058 0.000 0.846 186 Q CA 0.026 55.792 55.803 -0.062 0.000 0.989 186 Q CB 0.544 29.247 28.738 -0.058 0.000 1.114 186 Q HN 0.657 nan 8.270 nan 0.000 0.488 187 T N 0.382 114.899 114.554 -0.062 0.000 2.815 187 T HA 0.432 4.782 4.350 0.001 0.000 0.289 187 T C 0.913 175.581 174.700 -0.053 0.000 1.000 187 T CA 0.002 62.067 62.100 -0.059 0.000 0.958 187 T CB 1.512 70.339 68.868 -0.068 0.000 0.944 187 T HN 0.289 nan 8.240 nan 0.000 0.442 188 A N 4.311 127.104 122.820 -0.047 0.000 2.030 188 A HA -0.337 3.984 4.320 0.001 0.000 0.266 188 A C 2.163 179.722 177.584 -0.040 0.000 2.529 188 A CA 2.869 54.881 52.037 -0.041 0.000 0.955 188 A CB -0.792 18.185 19.000 -0.037 0.000 0.765 188 A HN 0.746 nan 8.150 nan 0.000 0.502 189 R N -0.899 119.577 120.500 -0.039 0.000 2.066 189 R HA 0.027 4.367 4.340 0.001 0.000 0.232 189 R C 2.355 178.635 176.300 -0.034 0.000 1.131 189 R CA 1.829 57.910 56.100 -0.031 0.000 0.955 189 R CB -1.165 29.117 30.300 -0.030 0.000 0.851 189 R HN 0.604 nan 8.270 nan 0.000 0.432 190 G N 0.734 109.506 108.800 -0.046 0.000 2.562 190 G HA2 -0.387 3.573 3.960 0.001 0.000 0.223 190 G HA3 -0.387 3.573 3.960 0.001 0.000 0.223 190 G C 1.370 176.239 174.900 -0.051 0.000 1.102 190 G CA 1.315 46.384 45.100 -0.051 0.000 0.742 190 G HN 0.404 nan 8.290 nan 0.000 0.587 191 K N -0.062 120.306 120.400 -0.054 0.000 2.076 191 K HA -0.003 4.318 4.320 0.001 0.000 0.204 191 K C 2.566 179.128 176.600 -0.063 0.000 1.051 191 K CA 0.917 57.167 56.287 -0.062 0.000 0.949 191 K CB -0.135 32.327 32.500 -0.064 0.000 0.726 191 K HN 0.380 nan 8.250 nan 0.000 0.443 192 Q N 0.250 120.017 119.800 -0.055 0.000 2.297 192 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 192 Q C 1.856 177.839 176.000 -0.028 0.000 0.962 192 Q CA 0.590 56.348 55.803 -0.074 0.000 0.879 192 Q CB 0.118 28.828 28.738 -0.045 0.000 0.947 192 Q HN 0.202 nan 8.270 nan 0.000 0.462 193 L N 0.088 121.321 121.223 0.018 0.000 2.162 193 L HA 0.099 4.440 4.340 0.001 0.000 0.205 193 L C 1.906 178.802 176.870 0.044 0.000 1.086 193 L CA 1.244 56.129 54.840 0.074 0.000 0.778 193 L CB -0.373 41.703 42.059 0.027 0.000 0.928 193 L HN 0.053 nan 8.230 nan 0.000 0.446 194 A N -1.688 121.125 122.820 -0.012 0.000 2.252 194 A HA -0.066 4.255 4.320 0.001 0.000 0.207 194 A C 2.051 179.616 177.584 -0.032 0.000 1.194 194 A CA 0.685 52.704 52.037 -0.030 0.000 0.809 194 A CB -0.369 18.591 19.000 -0.066 0.000 0.814 194 A HN 0.566 nan 8.150 nan 0.000 0.482 195 Q N -1.515 118.259 119.800 -0.043 0.000 2.304 195 Q HA -0.019 4.321 4.340 0.001 0.000 0.204 195 Q C 1.683 177.654 176.000 -0.049 0.000 0.936 195 Q CA 0.289 56.041 55.803 -0.086 0.000 0.878 195 Q CB 0.026 28.657 28.738 -0.178 0.000 0.983 195 Q HN 0.775 nan 8.270 nan 0.000 0.516 196 H N 0.602 119.692 119.070 0.033 0.000 2.261 196 H HA -0.040 4.517 4.556 0.001 0.000 0.301 196 H C 1.649 177.059 175.328 0.137 0.000 1.067 196 H CA 1.577 57.666 56.048 0.069 0.000 1.297 196 H CB -0.337 29.443 29.762 0.030 0.000 1.377 196 H HN 0.375 nan 8.280 nan 0.000 0.492 197 N N 0.585 119.420 118.700 0.225 0.000 2.247 197 N HA -0.161 4.579 4.740 0.001 0.000 0.189 197 N C 1.852 177.462 175.510 0.167 0.000 1.009 197 N CA 0.719 53.868 53.050 0.166 0.000 0.872 197 N CB -0.010 38.516 38.487 0.064 0.000 0.980 197 N HN 0.267 nan 8.380 nan 0.000 0.436 198 A N 0.305 123.189 122.820 0.108 0.000 2.067 198 A HA -0.140 4.180 4.320 0.001 0.000 0.217 198 A C 1.905 179.558 177.584 0.114 0.000 1.156 198 A CA 0.802 52.869 52.037 0.050 0.000 0.683 198 A CB -0.468 18.527 19.000 -0.007 0.000 0.808 198 A HN 0.414 nan 8.150 nan 0.000 0.455 199 H N -1.890 117.240 119.070 0.100 0.000 2.482 199 H HA -0.040 4.516 4.556 0.001 0.000 0.286 199 H C 1.699 177.123 175.328 0.161 0.000 1.017 199 H CA 1.300 57.417 56.048 0.115 0.000 1.322 199 H CB -0.138 29.692 29.762 0.113 0.000 1.426 199 H HN 0.476 nan 8.280 nan 0.000 0.546 200 F N 0.831 120.862 119.950 0.134 0.000 2.216 200 F HA -0.152 4.375 4.527 0.001 0.000 0.300 200 F C 1.932 177.793 175.800 0.101 0.000 1.085 200 F CA 0.566 58.631 58.000 0.109 0.000 1.326 200 F CB -0.317 38.748 39.000 0.108 0.000 1.027 200 F HN 0.101 nan 8.300 nan 0.000 0.497 201 L N -0.532 120.715 121.223 0.040 0.000 2.056 201 L HA -0.139 4.201 4.340 0.001 0.000 0.207 201 L C 2.456 179.423 176.870 0.162 0.000 1.078 201 L CA 1.210 56.091 54.840 0.068 0.000 0.749 201 L CB -1.084 40.964 42.059 -0.017 0.000 0.901 201 L HN 0.006 nan 8.230 nan 0.000 0.433 202 V N -0.592 119.345 119.914 0.039 0.000 2.233 202 V HA -0.344 3.776 4.120 0.001 0.000 0.247 202 V C 2.441 178.493 176.094 -0.070 0.000 1.050 202 V CA 1.925 64.246 62.300 0.035 0.000 1.010 202 V CB -0.505 31.281 31.823 -0.063 0.000 0.637 202 V HN 0.462 nan 8.190 nan 0.000 0.444 203 E N -0.836 119.218 120.200 -0.245 0.000 2.147 203 E HA -0.308 4.042 4.350 0.001 0.000 0.199 203 E C 1.937 178.421 176.600 -0.194 0.000 1.005 203 E CA 1.936 58.193 56.400 -0.239 0.000 0.810 203 E CB -0.280 29.278 29.700 -0.238 0.000 0.736 203 E HN 0.660 nan 8.360 nan 0.000 0.460 204 F N 0.592 120.368 119.950 -0.291 0.000 2.134 204 F HA -0.181 4.346 4.527 0.001 0.000 0.299 204 F C 2.068 177.798 175.800 -0.116 0.000 1.097 204 F CA 1.400 59.277 58.000 -0.206 0.000 1.264 204 F CB -0.065 38.851 39.000 -0.140 0.000 1.001 204 F HN -0.047 nan 8.300 nan 0.000 0.479 205 M N 0.141 119.761 119.600 0.033 0.000 2.117 205 M HA -0.179 4.301 4.480 0.001 0.000 0.262 205 M C 2.522 178.723 176.300 -0.166 0.000 1.065 205 M CA 1.629 56.906 55.300 -0.039 0.000 1.114 205 M CB -0.900 31.799 32.600 0.166 0.000 1.361 205 M HN 0.336 nan 8.290 nan 0.000 0.408 206 A N 0.593 123.319 122.820 -0.157 0.000 1.892 206 A HA -0.242 4.078 4.320 0.001 0.000 0.218 206 A C 2.127 179.582 177.584 -0.215 0.000 1.188 206 A CA 2.248 54.175 52.037 -0.184 0.000 0.631 206 A CB -0.613 18.262 19.000 -0.209 0.000 0.822 206 A HN 0.317 nan 8.150 nan 0.000 0.447 207 K N -0.478 119.757 120.400 -0.275 0.000 2.097 207 K HA 0.016 4.336 4.320 0.001 0.000 0.205 207 K C 1.758 178.153 176.600 -0.341 0.000 1.050 207 K CA 0.869 56.987 56.287 -0.281 0.000 0.938 207 K CB -0.388 31.929 32.500 -0.304 0.000 0.718 207 K HN 0.348 nan 8.250 nan 0.000 0.442 208 L N 0.450 121.382 121.223 -0.484 0.000 2.141 208 L HA -0.092 4.249 4.340 0.001 0.000 0.209 208 L C 2.077 178.785 176.870 -0.271 0.000 1.094 208 L CA 1.983 56.548 54.840 -0.459 0.000 0.763 208 L CB -1.060 40.662 42.059 -0.562 0.000 0.908 208 L HN 0.370 nan 8.230 nan 0.000 0.437 209 S N -0.371 115.201 115.700 -0.214 0.000 2.338 209 S HA -0.126 4.344 4.470 0.001 0.000 0.218 209 S C 2.188 176.710 174.600 -0.130 0.000 1.032 209 S CA 1.340 59.453 58.200 -0.146 0.000 0.999 209 S CB -0.130 62.998 63.200 -0.121 0.000 0.905 209 S HN 0.556 nan 8.310 nan 0.000 0.439 210 A N 1.311 124.054 122.820 -0.129 0.000 1.852 210 A HA -0.212 4.109 4.320 0.001 0.000 0.217 210 A C 2.036 179.558 177.584 -0.103 0.000 1.215 210 A CA 2.132 54.108 52.037 -0.101 0.000 0.641 210 A CB -1.505 17.439 19.000 -0.093 0.000 0.838 210 A HN 0.730 nan 8.150 nan 0.000 0.450 211 E N -1.207 118.916 120.200 -0.128 0.000 2.169 211 E HA -0.252 4.099 4.350 0.001 0.000 0.202 211 E C 1.760 178.292 176.600 -0.112 0.000 1.016 211 E CA 1.442 57.768 56.400 -0.123 0.000 0.817 211 E CB -0.220 29.383 29.700 -0.162 0.000 0.736 211 E HN 0.414 nan 8.360 nan 0.000 0.462 212 L N -0.520 120.626 121.223 -0.128 0.000 2.376 212 L HA -0.030 4.311 4.340 0.001 0.000 0.219 212 L C 1.402 178.227 176.870 -0.075 0.000 1.133 212 L CA 1.197 55.971 54.840 -0.109 0.000 0.816 212 L CB 0.024 42.008 42.059 -0.125 0.000 0.933 212 L HN 0.028 nan 8.230 nan 0.000 0.449 213 A N -1.335 121.442 122.820 -0.073 0.000 2.842 213 A HA 0.531 4.852 4.320 0.001 0.000 0.298 213 A C 1.355 178.911 177.584 -0.047 0.000 1.293 213 A CA 0.194 52.197 52.037 -0.055 0.000 0.959 213 A CB -0.929 18.038 19.000 -0.055 0.000 1.119 213 A HN 0.373 nan 8.150 nan 0.000 0.564 214 G N -0.019 108.753 108.800 -0.047 0.000 2.341 214 G HA2 -0.262 3.699 3.960 0.001 0.000 0.292 214 G HA3 -0.262 3.699 3.960 0.001 0.000 0.292 214 G C 0.606 175.483 174.900 -0.039 0.000 1.021 214 G CA 0.718 45.794 45.100 -0.039 0.000 0.905 214 G HN 0.520 nan 8.290 nan 0.000 0.508 215 E N -0.303 119.869 120.200 -0.047 0.000 2.166 215 E HA -0.001 4.349 4.350 0.001 0.000 0.192 215 E C 1.858 178.434 176.600 -0.041 0.000 0.967 215 E CA 0.674 57.049 56.400 -0.042 0.000 0.840 215 E CB -0.270 29.403 29.700 -0.046 0.000 0.795 215 E HN 0.816 nan 8.360 nan 0.000 0.470 216 N N -0.215 118.455 118.700 -0.051 0.000 2.853 216 N HA -0.241 4.499 4.740 0.001 0.000 0.239 216 N C 0.899 176.385 175.510 -0.041 0.000 0.967 216 N CA 1.432 54.454 53.050 -0.047 0.000 0.973 216 N CB -0.382 38.083 38.487 -0.035 0.000 1.104 216 N HN 0.183 nan 8.380 nan 0.000 0.602 217 E N -0.054 120.123 120.200 -0.038 0.000 2.872 217 E HA 0.190 4.540 4.350 0.001 0.000 0.221 217 E C 1.494 178.078 176.600 -0.026 0.000 1.119 217 E CA 0.496 56.880 56.400 -0.027 0.000 1.048 217 E CB -0.541 29.148 29.700 -0.018 0.000 2.574 217 E HN 0.195 nan 8.360 nan 0.000 0.568 218 G N 1.474 110.264 108.800 -0.016 0.000 2.479 218 G HA2 0.321 4.281 3.960 0.001 0.000 0.275 218 G HA3 0.321 4.281 3.960 0.001 0.000 0.275 218 G C 0.036 174.921 174.900 -0.024 0.000 1.421 218 G CA 0.348 45.448 45.100 -0.001 0.000 1.059 218 G HN 0.147 nan 8.290 nan 0.000 0.535 219 V N -3.239 116.671 119.914 -0.006 0.000 2.823 219 V HA 0.515 4.635 4.120 0.001 0.000 0.312 219 V C -0.633 175.435 176.094 -0.043 0.000 1.072 219 V CA -1.169 61.092 62.300 -0.066 0.000 0.937 219 V CB 2.000 33.752 31.823 -0.119 0.000 1.013 219 V HN 0.528 nan 8.190 nan 0.000 0.430 220 D N 1.390 121.739 120.400 -0.085 0.000 2.429 220 D HA 0.034 4.674 4.640 0.001 0.000 0.253 220 D C 0.454 176.712 176.300 -0.070 0.000 1.294 220 D CA 0.386 54.349 54.000 -0.063 0.000 1.063 220 D CB -0.678 40.068 40.800 -0.090 0.000 1.096 220 D HN 0.778 nan 8.370 nan 0.000 0.516 221 H N 2.505 121.548 119.070 -0.046 0.000 4.313 221 H HA 0.056 4.612 4.556 0.001 0.000 0.194 221 H C 1.031 176.336 175.328 -0.038 0.000 1.339 221 H CA 0.528 56.557 56.048 -0.031 0.000 1.317 221 H CB 0.397 30.149 29.762 -0.016 0.000 1.521 221 H HN 0.276 nan 8.280 nan 0.000 0.809 222 K N -1.024 119.366 120.400 -0.017 0.000 2.620 222 K HA 0.067 4.387 4.320 0.001 0.000 0.208 222 K C 1.314 177.841 176.600 -0.123 0.000 1.582 222 K CA 0.173 56.434 56.287 -0.043 0.000 1.083 222 K CB 0.415 32.887 32.500 -0.048 0.000 1.420 222 K HN 0.214 nan 8.250 nan 0.000 0.582 223 V N 1.245 121.063 119.914 -0.159 0.000 2.788 223 V HA 0.003 4.123 4.120 0.001 0.000 0.251 223 V C 1.455 177.446 176.094 -0.171 0.000 1.068 223 V CA 0.958 63.112 62.300 -0.243 0.000 1.090 223 V CB -0.108 31.604 31.823 -0.185 0.000 0.710 223 V HN 0.240 nan 8.190 nan 0.000 0.467 224 I N 0.386 120.876 120.570 -0.134 0.000 2.439 224 I HA -0.073 4.098 4.170 0.001 0.000 0.251 224 I C 2.075 178.181 176.117 -0.017 0.000 1.139 224 I CA 1.309 62.554 61.300 -0.092 0.000 1.438 224 I CB -1.130 36.758 38.000 -0.187 0.000 1.085 224 I HN 0.342 nan 8.210 nan 0.000 0.427 225 D N 0.893 121.275 120.400 -0.029 0.000 2.269 225 D HA -0.018 4.623 4.640 0.001 0.000 0.208 225 D C 2.032 178.320 176.300 -0.020 0.000 0.963 225 D CA 1.107 55.110 54.000 0.004 0.000 0.864 225 D CB 0.387 41.194 40.800 0.013 0.000 0.936 225 D HN 0.316 nan 8.370 nan 0.000 0.505 226 A N -0.761 122.002 122.820 -0.095 0.000 2.055 226 A HA 0.101 4.421 4.320 0.001 0.000 0.205 226 A C 1.069 178.677 177.584 0.040 0.000 1.235 226 A CA -0.059 51.911 52.037 -0.112 0.000 0.822 226 A CB 0.020 18.846 19.000 -0.289 0.000 0.903 226 A HN 0.046 nan 8.150 nan 0.000 0.473 227 F N 0.520 120.477 119.950 0.012 0.000 2.660 227 F HA 0.461 4.989 4.527 0.001 0.000 0.302 227 F C 0.732 176.543 175.800 0.019 0.000 1.103 227 F CA -0.565 57.445 58.000 0.017 0.000 1.340 227 F CB 0.040 39.054 39.000 0.024 0.000 1.048 227 F HN 0.066 nan 8.300 nan 0.000 0.551 228 S N -0.404 115.417 115.700 0.201 0.000 2.584 228 S HA 0.285 4.755 4.470 0.001 0.000 0.280 228 S C -0.483 174.201 174.600 0.140 0.000 1.162 228 S CA -0.784 57.520 58.200 0.173 0.000 0.951 228 S CB 0.784 64.123 63.200 0.231 0.000 1.108 228 S HN 0.127 nan 8.310 nan 0.000 0.464 229 S N 3.841 119.595 115.700 0.089 0.000 2.670 229 S HA 0.453 4.924 4.470 0.001 0.000 0.308 229 S C 0.836 175.446 174.600 0.016 0.000 1.232 229 S CA -0.081 58.139 58.200 0.034 0.000 1.126 229 S CB 0.144 63.340 63.200 -0.006 0.000 0.897 229 S HN 1.164 nan 8.310 nan 0.000 0.508 230 A N 3.667 126.491 122.820 0.007 0.000 2.455 230 A HA 0.546 4.866 4.320 0.001 0.000 0.244 230 A C 1.601 179.125 177.584 -0.100 0.000 1.099 230 A CA 0.133 52.162 52.037 -0.015 0.000 0.786 230 A CB -1.014 17.976 19.000 -0.017 0.000 1.051 230 A HN 2.373 nan 8.150 nan 0.000 0.508 231 G N -1.543 107.165 108.800 -0.155 0.000 2.349 231 G HA2 -0.174 3.786 3.960 0.001 0.000 0.213 231 G HA3 -0.174 3.786 3.960 0.001 0.000 0.213 231 G C 0.444 175.177 174.900 -0.278 0.000 1.044 231 G CA 0.357 45.244 45.100 -0.355 0.000 0.633 231 G HN 0.942 nan 8.290 nan 0.000 0.506 232 L N 2.448 123.548 121.223 -0.204 0.000 2.737 232 L HA 0.439 4.779 4.340 0.001 0.000 0.246 232 L C 0.997 177.747 176.870 -0.199 0.000 1.153 232 L CA 1.637 56.333 54.840 -0.239 0.000 0.920 232 L CB -0.713 41.120 42.059 -0.376 0.000 1.090 232 L HN 0.832 nan 8.230 nan 0.000 0.430 236 H N 1.704 120.626 119.070 -0.247 0.000 2.960 236 H HA 0.562 5.118 4.556 0.001 0.000 0.302 236 H C -1.033 173.989 175.328 -0.510 0.000 1.515 236 H CA -0.693 55.161 56.048 -0.324 0.000 1.431 236 H CB 1.789 31.456 29.762 -0.158 0.000 1.890 236 H HN 0.725 nan 8.280 nan 0.000 0.762 237 H N -0.130 118.890 119.070 -0.083 0.000 2.934 237 H HA 0.271 4.828 4.556 0.001 0.000 0.340 237 H C -0.508 174.799 175.328 -0.034 0.000 1.008 237 H CA -0.443 55.521 56.048 -0.141 0.000 1.317 237 H CB 1.213 30.978 29.762 0.005 0.000 1.670 237 H HN 0.710 nan 8.280 nan 0.000 0.516 238 H N 0.000 119.103 119.070 0.055 0.000 2.539 238 H HA 0.000 4.556 4.556 0.001 0.000 0.296 238 H CA 0.000 56.105 56.048 0.095 0.000 1.023 238 H CB 0.000 29.808 29.762 0.076 0.000 1.292 238 H HN 0.000 nan 8.280 nan 0.000 0.496