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 1fle_1_E DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.118 176.094 0.040 0.000 1.182 16 V CA 0.000 62.320 62.300 0.034 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.151 123.092 119.914 0.045 0.000 2.465 17 V HA 0.735 4.856 4.120 0.001 0.000 0.279 17 V C 1.313 177.437 176.094 0.050 0.000 1.045 17 V CA 0.832 63.159 62.300 0.045 0.000 0.938 17 V CB 1.133 32.982 31.823 0.044 0.000 0.986 17 V HN 1.644 nan 8.190 nan 0.000 0.467 18 G N 3.426 112.255 108.800 0.050 0.000 2.160 18 G HA2 -0.145 3.816 3.960 0.001 0.000 0.251 18 G HA3 -0.145 3.816 3.960 0.001 0.000 0.251 18 G C 0.464 175.407 174.900 0.072 0.000 1.008 18 G CA 0.186 45.320 45.100 0.057 0.000 0.724 18 G HN 1.306 nan 8.290 nan 0.000 0.514 19 G N -1.657 107.185 108.800 0.070 0.000 2.583 19 G HA2 0.768 4.729 3.960 0.001 0.000 0.280 19 G HA3 0.768 4.729 3.960 0.001 0.000 0.280 19 G C -0.232 174.716 174.900 0.080 0.000 1.376 19 G CA 0.400 45.553 45.100 0.089 0.000 1.043 19 G HN 0.684 nan 8.290 nan 0.000 0.538 20 T N -0.443 114.164 114.554 0.089 0.000 2.906 20 T HA 0.369 4.720 4.350 0.001 0.000 0.295 20 T C -0.639 174.103 174.700 0.070 0.000 1.061 20 T CA -0.517 61.630 62.100 0.079 0.000 1.000 20 T CB 2.177 71.101 68.868 0.094 0.000 1.103 20 T HN 0.559 nan 8.240 nan 0.000 0.486 21 E N 1.239 121.478 120.200 0.065 0.000 2.376 21 E HA 0.435 4.785 4.350 0.001 0.000 0.266 21 E C -0.043 176.626 176.600 0.114 0.000 1.009 21 E CA -0.568 55.878 56.400 0.077 0.000 0.902 21 E CB 0.590 30.347 29.700 0.095 0.000 0.972 21 E HN 0.717 nan 8.360 nan 0.000 0.439 22 A N 4.639 127.550 122.820 0.152 0.000 2.386 22 A HA 0.113 4.433 4.320 0.001 0.000 0.248 22 A C -0.048 177.586 177.584 0.085 0.000 1.082 22 A CA -0.578 51.560 52.037 0.168 0.000 0.789 22 A CB 0.574 19.757 19.000 0.306 0.000 1.025 22 A HN 0.681 nan 8.150 nan 0.000 0.490 23 Q N 0.620 120.382 119.800 -0.063 0.000 2.364 23 Q HA 0.080 4.420 4.340 0.001 0.000 0.267 23 Q C 1.004 176.863 176.000 -0.236 0.000 0.999 23 Q CA 0.105 55.809 55.803 -0.164 0.000 0.886 23 Q CB 0.405 29.029 28.738 -0.189 0.000 1.243 23 Q HN 0.764 nan 8.270 nan 0.000 0.415 24 R N 1.527 121.812 120.500 -0.359 0.000 2.261 24 R HA -0.171 4.170 4.340 0.001 0.000 0.236 24 R C 0.930 177.125 176.300 -0.174 0.000 1.141 24 R CA 1.504 57.339 56.100 -0.442 0.000 1.001 24 R CB 0.066 30.096 30.300 -0.451 0.000 0.866 24 R HN 0.624 nan 8.270 nan 0.000 0.468 25 N N -1.453 117.175 118.700 -0.120 0.000 2.194 25 N HA 0.062 4.802 4.740 0.001 0.000 0.231 25 N C 0.547 175.927 175.510 -0.216 0.000 1.247 25 N CA -0.113 52.915 53.050 -0.037 0.000 0.884 25 N CB 0.499 39.012 38.487 0.044 0.000 1.146 25 N HN -0.183 nan 8.380 nan 0.000 0.516 26 S N -0.072 115.396 115.700 -0.387 0.000 2.382 26 S HA -0.012 4.459 4.470 0.001 0.000 0.228 26 S C -0.401 173.553 174.600 -1.076 0.000 1.027 26 S CA 0.990 58.650 58.200 -0.899 0.000 0.991 26 S CB -0.157 62.312 63.200 -1.219 0.000 0.823 26 S HN 0.617 nan 8.310 nan 0.000 0.469 27 W N 1.215 122.398 121.300 -0.195 0.000 2.104 27 W HA 0.391 5.051 4.660 0.001 0.000 0.291 27 W C -2.330 174.164 176.519 -0.041 0.000 0.936 27 W CA -1.652 55.572 57.345 -0.202 0.000 1.856 27 W CB 0.329 29.617 29.460 -0.287 0.000 2.036 27 W HN 0.032 nan 8.180 nan 0.000 0.393 28 P HA -0.196 nan 4.420 nan 0.000 0.226 28 P C 1.426 178.818 177.300 0.153 0.000 1.146 28 P CA 1.687 64.863 63.100 0.128 0.000 0.773 28 P CB 0.113 31.852 31.700 0.066 0.000 0.772 29 S N -2.345 113.472 115.700 0.196 0.000 2.524 29 S HA 0.031 4.501 4.470 0.001 0.000 0.216 29 S C 1.074 175.792 174.600 0.197 0.000 0.987 29 S CA -0.328 57.983 58.200 0.185 0.000 0.909 29 S CB -0.657 62.660 63.200 0.195 0.000 0.781 29 S HN 0.038 nan 8.310 nan 0.000 0.521 30 Q N 2.077 122.018 119.800 0.235 0.000 2.289 30 Q HA 0.458 4.799 4.340 0.001 0.000 0.273 30 Q C -0.408 175.746 176.000 0.257 0.000 1.029 30 Q CA -0.185 55.752 55.803 0.223 0.000 0.896 30 Q CB 0.234 29.078 28.738 0.177 0.000 1.182 30 Q HN 0.635 nan 8.270 nan 0.000 0.385 31 I N 0.078 120.800 120.570 0.254 0.000 2.846 31 I HA 0.692 4.863 4.170 0.001 0.000 0.307 31 I C -0.721 175.592 176.117 0.327 0.000 1.053 31 I CA -0.761 60.676 61.300 0.229 0.000 1.050 31 I CB 2.440 40.508 38.000 0.114 0.000 1.239 31 I HN 0.454 nan 8.210 nan 0.000 0.439 32 S N 4.250 120.050 115.700 0.166 0.000 2.456 32 S HA 0.669 5.140 4.470 0.001 0.000 0.316 32 S C -0.873 173.750 174.600 0.038 0.000 1.089 32 S CA -0.593 57.679 58.200 0.120 0.000 1.101 32 S CB 0.679 63.742 63.200 -0.228 0.000 0.995 32 S HN 0.761 nan 8.310 nan 0.000 0.468 33 L N 5.542 126.783 121.223 0.030 0.000 2.264 33 L HA 0.550 4.891 4.340 0.001 0.000 0.289 33 L C -0.464 176.381 176.870 -0.041 0.000 1.044 33 L CA 0.423 55.256 54.840 -0.012 0.000 0.807 33 L CB 1.048 43.103 42.059 -0.006 0.000 1.192 33 L HN 0.768 nan 8.230 nan 0.000 0.425 34 Q N 3.985 123.796 119.800 0.018 0.000 2.394 34 Q HA 0.413 4.754 4.340 0.001 0.000 0.273 34 Q C -1.340 174.835 176.000 0.292 0.000 1.089 34 Q CA -0.719 55.123 55.803 0.066 0.000 0.812 34 Q CB 2.395 31.164 28.738 0.052 0.000 1.353 34 Q HN 0.694 nan 8.270 nan 0.000 0.438 35 Y N -1.333 119.141 120.300 0.290 0.000 3.135 35 Y HA 0.398 4.949 4.550 0.001 0.000 0.343 35 Y C 1.790 177.757 175.900 0.111 0.000 1.322 35 Y CA -0.256 57.997 58.100 0.256 0.000 0.993 35 Y CB -0.688 37.824 38.460 0.087 0.000 1.306 35 Y HN 0.613 nan 8.280 nan 0.000 0.798 36 S N 0.376 115.974 115.700 -0.171 0.000 2.461 36 S HA -0.133 4.337 4.470 0.001 0.000 0.249 36 S C 0.563 175.025 174.600 -0.231 0.000 1.012 36 S CA 0.917 59.013 58.200 -0.174 0.000 0.982 36 S CB -1.526 61.622 63.200 -0.087 0.000 0.764 36 S HN 0.734 nan 8.310 nan 0.000 0.506 37 S N -0.937 114.631 115.700 -0.220 0.000 2.707 37 S HA 0.650 5.121 4.470 0.001 0.000 0.276 37 S C -0.768 173.604 174.600 -0.379 0.000 1.179 37 S CA -0.977 57.122 58.200 -0.168 0.000 0.992 37 S CB 0.183 63.339 63.200 -0.073 0.000 1.030 37 S HN 0.535 nan 8.310 nan 0.000 0.554 38 W N -0.368 120.872 121.300 -0.101 0.000 2.666 38 W HA 0.682 5.343 4.660 0.001 0.000 0.334 38 W C -0.285 176.082 176.519 -0.254 0.000 1.051 38 W CA -0.715 56.535 57.345 -0.158 0.000 1.224 38 W CB 1.835 31.234 29.460 -0.101 0.000 1.405 38 W HN 0.908 nan 8.180 nan 0.000 0.513 39 A N 1.774 124.424 122.820 -0.283 0.000 2.330 39 A HA 0.427 4.747 4.320 0.001 0.000 0.313 39 A C -1.313 176.048 177.584 -0.371 0.000 1.124 39 A CA -0.821 50.940 52.037 -0.459 0.000 0.774 39 A CB 0.342 18.808 19.000 -0.890 0.000 1.198 39 A HN 0.762 nan 8.150 nan 0.000 0.465 40 H N 1.596 120.540 119.070 -0.211 0.000 3.004 40 H HA 0.303 4.860 4.556 0.001 0.000 0.316 40 H C 0.884 176.193 175.328 -0.032 0.000 1.014 40 H CA 1.716 57.685 56.048 -0.132 0.000 1.454 40 H CB 1.041 30.705 29.762 -0.163 0.000 1.472 40 H HN 0.555 nan 8.280 nan 0.000 0.571 41 T N 2.949 117.197 114.554 -0.511 0.000 3.019 41 T HA 0.245 4.596 4.350 0.001 0.000 0.247 41 T C -0.212 174.286 174.700 -0.336 0.000 0.992 41 T CA 0.681 62.657 62.100 -0.208 0.000 1.036 41 T CB 0.190 69.187 68.868 0.215 0.000 1.063 41 T HN 0.643 nan 8.240 nan 0.000 0.476 42 c N -0.221 118.095 118.600 -0.474 0.000 3.332 42 c HA 0.792 5.362 4.570 0.001 0.000 0.329 42 c C 0.797 174.896 174.090 0.015 0.000 1.434 42 c CA -1.031 55.208 56.329 -0.150 0.000 1.314 42 c CB 1.143 43.615 42.510 -0.063 0.000 1.664 42 c HN 0.559 nan 8.230 nan 0.000 0.457 43 G N -0.471 108.420 108.800 0.151 0.000 2.537 43 G HA2 0.769 4.730 3.960 0.001 0.000 0.297 43 G HA3 0.769 4.730 3.960 0.001 0.000 0.297 43 G C -0.281 174.688 174.900 0.116 0.000 1.310 43 G CA 0.222 45.464 45.100 0.237 0.000 1.027 43 G HN 1.496 nan 8.290 nan 0.000 0.505 44 G N -2.417 106.456 108.800 0.122 0.000 2.451 44 G HA2 0.536 4.497 3.960 0.001 0.000 0.292 44 G HA3 0.536 4.497 3.960 0.001 0.000 0.292 44 G C -1.344 173.611 174.900 0.092 0.000 1.427 44 G CA -0.393 44.754 45.100 0.077 0.000 0.792 44 G HN 0.736 nan 8.290 nan 0.000 0.498 45 T N 0.523 115.123 114.554 0.076 0.000 2.848 45 T HA 0.486 4.837 4.350 0.001 0.000 0.285 45 T C -0.631 174.126 174.700 0.094 0.000 0.995 45 T CA -0.405 61.746 62.100 0.085 0.000 0.970 45 T CB 1.799 70.698 68.868 0.051 0.000 0.976 45 T HN 0.641 nan 8.240 nan 0.000 0.441 46 L N 5.316 126.601 121.223 0.104 0.000 2.369 46 L HA 0.441 4.782 4.340 0.001 0.000 0.279 46 L C 0.841 177.771 176.870 0.100 0.000 1.108 46 L CA 0.122 55.022 54.840 0.100 0.000 0.852 46 L CB -0.106 42.007 42.059 0.090 0.000 1.169 46 L HN 0.794 nan 8.230 nan 0.000 0.452 47 I N 0.981 121.618 120.570 0.111 0.000 3.939 47 I HA 0.394 4.565 4.170 0.001 0.000 0.313 47 I C 0.395 176.569 176.117 0.095 0.000 1.274 47 I CA -0.158 61.196 61.300 0.090 0.000 1.301 47 I CB -0.032 38.007 38.000 0.065 0.000 1.105 47 I HN 0.412 nan 8.210 nan 0.000 0.427 48 R N 1.270 121.858 120.500 0.145 0.000 2.781 48 R HA 0.362 4.703 4.340 0.001 0.000 0.269 48 R C 0.069 176.449 176.300 0.133 0.000 1.025 48 R CA -0.594 55.600 56.100 0.156 0.000 0.914 48 R CB 0.859 31.314 30.300 0.258 0.000 1.236 48 R HN 0.077 nan 8.270 nan 0.000 0.465 49 Q N 0.814 120.674 119.800 0.100 0.000 2.291 49 Q HA -0.102 4.239 4.340 0.001 0.000 0.205 49 Q C 0.602 176.619 176.000 0.029 0.000 0.970 49 Q CA 1.367 57.203 55.803 0.056 0.000 0.876 49 Q CB 0.078 28.838 28.738 0.037 0.000 0.935 49 Q HN 0.484 nan 8.270 nan 0.000 0.455 50 N N -1.438 117.287 118.700 0.041 0.000 2.238 50 N HA 0.045 4.786 4.740 0.001 0.000 0.235 50 N C -1.122 174.230 175.510 -0.264 0.000 1.209 50 N CA -0.187 52.796 53.050 -0.113 0.000 0.879 50 N CB 0.079 38.471 38.487 -0.157 0.000 1.136 50 N HN 0.088 nan 8.380 nan 0.000 0.517 51 W N 0.100 121.390 121.300 -0.017 0.000 2.936 51 W HA 0.680 5.341 4.660 0.002 0.000 0.338 51 W C -0.798 175.713 176.519 -0.013 0.000 1.121 51 W CA -0.736 56.596 57.345 -0.023 0.000 1.209 51 W CB 2.026 31.463 29.460 -0.038 0.000 1.420 51 W HN -0.340 nan 8.180 nan 0.000 0.516 52 V N 3.961 124.026 119.914 0.252 0.000 2.709 52 V HA 0.449 4.570 4.120 0.001 0.000 0.308 52 V C -0.510 175.681 176.094 0.161 0.000 1.062 52 V CA -1.195 61.199 62.300 0.155 0.000 0.901 52 V CB 2.025 33.895 31.823 0.078 0.000 1.003 52 V HN 0.585 nan 8.190 nan 0.000 0.425 53 M N 3.860 123.527 119.600 0.112 0.000 2.180 53 M HA 0.614 5.095 4.480 0.001 0.000 0.350 53 M C -0.422 175.903 176.300 0.041 0.000 1.125 53 M CA 0.338 55.688 55.300 0.083 0.000 1.031 53 M CB 1.497 34.136 32.600 0.066 0.000 1.623 53 M HN 0.829 nan 8.290 nan 0.000 0.451 54 T N 2.542 117.102 114.554 0.010 0.000 2.654 54 T HA 0.809 5.160 4.350 0.001 0.000 0.289 54 T C -1.421 173.197 174.700 -0.137 0.000 1.062 54 T CA -0.482 61.586 62.100 -0.054 0.000 1.041 54 T CB 1.499 70.334 68.868 -0.054 0.000 1.417 54 T HN 0.782 nan 8.240 nan 0.000 0.510 55 A N 0.450 123.119 122.820 -0.251 0.000 2.327 55 A HA 0.709 5.030 4.320 0.001 0.000 0.283 55 A C 1.446 178.715 177.584 -0.524 0.000 1.127 55 A CA 0.263 52.043 52.037 -0.427 0.000 0.810 55 A CB 0.251 18.843 19.000 -0.680 0.000 1.066 55 A HN 1.095 nan 8.150 nan 0.000 0.492 56 A N 1.231 123.633 122.820 -0.697 0.000 1.902 56 A HA -0.169 4.152 4.320 0.001 0.000 0.217 56 A C 1.793 178.901 177.584 -0.794 0.000 1.181 56 A CA 1.801 53.283 52.037 -0.925 0.000 0.623 56 A CB -1.156 16.824 19.000 -1.701 0.000 0.818 56 A HN 1.110 nan 8.150 nan 0.000 0.443 57 H N -1.911 116.728 119.070 -0.718 0.000 2.543 57 H HA -0.089 4.468 4.556 0.001 0.000 0.286 57 H C 1.684 176.973 175.328 -0.064 0.000 1.037 57 H CA 1.304 57.259 56.048 -0.155 0.000 1.250 57 H CB -0.564 29.240 29.762 0.069 0.000 1.373 57 H HN 0.442 nan 8.280 nan 0.000 0.580 58 c N 1.073 119.517 118.600 -0.261 0.000 2.512 58 c HA 0.068 4.639 4.570 0.001 0.000 0.276 58 c C 2.437 176.500 174.090 -0.044 0.000 1.368 58 c CA 0.500 56.763 56.329 -0.110 0.000 1.755 58 c CB -0.179 42.210 42.510 -0.200 0.000 2.008 58 c HN 0.697 nan 8.230 nan 0.000 0.511 59 V N -1.156 118.713 119.914 -0.076 0.000 3.346 59 V HA 0.236 4.357 4.120 0.001 0.000 0.309 59 V C 0.591 176.689 176.094 0.008 0.000 1.457 59 V CA 0.603 62.890 62.300 -0.022 0.000 1.069 59 V CB -0.433 31.374 31.823 -0.027 0.000 0.944 59 V HN 0.472 nan 8.190 nan 0.000 0.449 60 D N 1.558 121.973 120.400 0.025 0.000 2.870 60 D HA 0.188 4.829 4.640 0.001 0.000 0.241 60 D C 0.336 176.700 176.300 0.107 0.000 1.234 60 D CA -0.066 54.000 54.000 0.109 0.000 0.844 60 D CB -0.089 40.854 40.800 0.238 0.000 1.051 60 D HN 0.600 nan 8.370 nan 0.000 0.469 61 R N -0.762 119.773 120.500 0.059 0.000 2.740 61 R HA 0.391 4.732 4.340 0.001 0.000 0.273 61 R C -0.672 175.639 176.300 0.018 0.000 0.998 61 R CA -0.743 55.375 56.100 0.031 0.000 0.900 61 R CB 0.883 31.179 30.300 -0.006 0.000 1.223 61 R HN -0.094 nan 8.270 nan 0.000 0.466 62 E N 1.907 122.111 120.200 0.007 0.000 1.892 62 E HA 0.196 4.547 4.350 0.001 0.000 0.271 62 E C -0.753 175.841 176.600 -0.009 0.000 1.146 62 E CA 0.008 56.412 56.400 0.007 0.000 1.096 62 E CB 0.074 29.778 29.700 0.006 0.000 1.155 62 E HN 0.270 nan 8.360 nan 0.000 0.458 63 L N 0.756 121.980 121.223 0.001 0.000 2.301 63 L HA 0.514 4.855 4.340 0.001 0.000 0.264 63 L C 0.338 177.248 176.870 0.067 0.000 1.016 63 L CA -0.990 53.854 54.840 0.007 0.000 0.821 63 L CB 2.269 44.315 42.059 -0.021 0.000 1.346 63 L HN 0.149 nan 8.230 nan 0.000 0.429 64 T N 0.837 115.449 114.554 0.097 0.000 2.927 64 T HA 0.770 5.121 4.350 0.001 0.000 0.281 64 T C -0.587 174.307 174.700 0.324 0.000 0.998 64 T CA -0.578 61.617 62.100 0.159 0.000 1.019 64 T CB 1.486 70.436 68.868 0.137 0.000 1.061 64 T HN 0.749 nan 8.240 nan 0.000 0.518 65 R N -1.196 119.341 120.500 0.062 0.000 3.176 65 R HA 0.538 4.879 4.340 0.001 0.000 0.284 65 R C -2.610 173.620 176.300 -0.116 0.000 0.985 65 R CA -0.887 55.111 56.100 -0.171 0.000 0.853 65 R CB 0.251 30.205 30.300 -0.576 0.000 1.309 65 R HN 0.414 nan 8.270 nan 0.000 0.528 66 V N 1.415 121.248 119.914 -0.134 0.000 2.735 66 V HA 0.640 4.761 4.120 0.001 0.000 0.310 66 V C -0.818 175.170 176.094 -0.177 0.000 1.061 66 V CA -0.733 61.502 62.300 -0.108 0.000 0.913 66 V CB 2.220 34.002 31.823 -0.067 0.000 1.005 66 V HN 0.549 nan 8.190 nan 0.000 0.428 67 V N 4.778 124.572 119.914 -0.200 0.000 2.487 67 V HA 0.605 4.725 4.120 0.001 0.000 0.298 67 V C -0.301 175.675 176.094 -0.197 0.000 1.028 67 V CA -0.696 61.386 62.300 -0.363 0.000 0.860 67 V CB 1.820 33.343 31.823 -0.500 0.000 0.991 67 V HN 0.735 nan 8.190 nan 0.000 0.427 68 V N 1.332 121.122 119.914 -0.207 0.000 2.667 68 V HA 0.993 5.113 4.120 0.001 0.000 0.308 68 V C 0.878 176.935 176.094 -0.062 0.000 1.048 68 V CA 0.098 62.358 62.300 -0.066 0.000 0.928 68 V CB 1.080 32.882 31.823 -0.036 0.000 1.004 68 V HN 1.646 nan 8.190 nan 0.000 0.444 69 G N 1.763 110.590 108.800 0.046 0.000 2.176 69 G HA2 -0.243 3.717 3.960 0.001 0.000 0.252 69 G HA3 -0.243 3.717 3.960 0.001 0.000 0.252 69 G C -0.049 174.877 174.900 0.045 0.000 1.024 69 G CA 0.598 45.740 45.100 0.071 0.000 0.755 69 G HN 1.387 nan 8.290 nan 0.000 0.507 70 E N -0.901 119.362 120.200 0.105 0.000 2.331 70 E HA 0.623 4.973 4.350 0.001 0.000 0.272 70 E C 0.843 177.682 176.600 0.398 0.000 1.036 70 E CA -0.422 56.060 56.400 0.135 0.000 0.864 70 E CB 0.733 30.428 29.700 -0.008 0.000 1.035 70 E HN 0.447 nan 8.360 nan 0.000 0.408 71 H N 2.643 121.852 119.070 0.231 0.000 2.074 71 H HA 0.332 4.889 4.556 0.001 0.000 0.198 71 H C -0.470 175.084 175.328 0.376 0.000 0.938 71 H CA 0.079 56.291 56.048 0.273 0.000 1.125 71 H CB 0.315 30.125 29.762 0.081 0.000 1.195 71 H HN 0.420 nan 8.280 nan 0.000 0.430 72 N N 1.474 120.232 118.700 0.097 0.000 2.425 72 N HA 0.087 4.828 4.740 0.001 0.000 0.268 72 N C 0.726 176.207 175.510 -0.049 0.000 0.991 72 N CA -0.031 53.027 53.050 0.013 0.000 0.931 72 N CB 1.018 39.526 38.487 0.036 0.000 1.130 72 N HN 0.449 nan 8.380 nan 0.000 0.493 73 L N 3.127 124.253 121.223 -0.160 0.000 2.275 73 L HA -0.090 4.251 4.340 0.001 0.000 0.215 73 L C 0.893 177.683 176.870 -0.134 0.000 1.119 73 L CA 1.072 55.736 54.840 -0.294 0.000 0.790 73 L CB -0.092 41.679 42.059 -0.480 0.000 0.919 73 L HN 0.572 nan 8.230 nan 0.000 0.443 74 N N -1.512 117.147 118.700 -0.069 0.000 2.325 74 N HA -0.019 4.722 4.740 0.001 0.000 0.182 74 N C 0.453 175.956 175.510 -0.012 0.000 1.088 74 N CA -0.070 52.960 53.050 -0.034 0.000 0.879 74 N CB 0.500 38.975 38.487 -0.021 0.000 0.983 74 N HN 0.267 nan 8.380 nan 0.000 0.471 75 Q N 1.303 121.101 119.800 -0.004 0.000 2.394 75 Q HA 0.201 4.542 4.340 0.001 0.000 0.273 75 Q C -1.537 174.476 176.000 0.023 0.000 1.089 75 Q CA -0.909 54.901 55.803 0.012 0.000 0.812 75 Q CB 1.313 30.062 28.738 0.019 0.000 1.353 75 Q HN 0.185 nan 8.270 nan 0.000 0.438 76 N N 1.611 120.327 118.700 0.026 0.000 2.411 76 N HA 0.083 4.824 4.740 0.001 0.000 0.259 76 N C -0.578 174.948 175.510 0.026 0.000 1.103 76 N CA 0.050 53.123 53.050 0.039 0.000 0.954 76 N CB 0.625 39.134 38.487 0.036 0.000 1.085 76 N HN 0.623 nan 8.380 nan 0.000 0.485 77 N N 2.098 120.811 118.700 0.021 0.000 2.409 77 N HA 0.147 4.888 4.740 0.001 0.000 0.174 77 N C 0.995 176.489 175.510 -0.026 0.000 1.037 77 N CA 0.369 53.416 53.050 -0.006 0.000 0.898 77 N CB 0.286 38.765 38.487 -0.014 0.000 1.010 77 N HN 0.805 nan 8.380 nan 0.000 0.445 78 G N 0.176 108.974 108.800 -0.003 0.000 2.176 78 G HA2 -0.300 3.660 3.960 0.001 0.000 0.232 78 G HA3 -0.300 3.660 3.960 0.001 0.000 0.232 78 G C 1.000 175.905 174.900 0.009 0.000 0.986 78 G CA 0.813 45.920 45.100 0.013 0.000 0.643 78 G HN 0.446 nan 8.290 nan 0.000 0.522 79 T N -1.284 113.244 114.554 -0.044 0.000 3.086 79 T HA 0.454 4.805 4.350 0.001 0.000 0.250 79 T C 0.608 175.308 174.700 -0.000 0.000 1.074 79 T CA 0.841 62.918 62.100 -0.040 0.000 0.988 79 T CB 0.504 69.162 68.868 -0.351 0.000 0.988 79 T HN 0.435 nan 8.240 nan 0.000 0.530 80 E N 1.748 121.929 120.200 -0.032 0.000 2.343 80 E HA 0.519 4.870 4.350 0.001 0.000 0.269 80 E C -0.398 176.117 176.600 -0.141 0.000 1.047 80 E CA -0.317 56.003 56.400 -0.134 0.000 0.874 80 E CB 0.657 30.211 29.700 -0.243 0.000 1.033 80 E HN 0.468 nan 8.360 nan 0.000 0.409 81 Q N 1.226 120.866 119.800 -0.267 0.000 2.356 81 Q HA 0.441 4.782 4.340 0.001 0.000 0.270 81 Q C -1.323 174.436 176.000 -0.401 0.000 1.058 81 Q CA -0.772 54.929 55.803 -0.169 0.000 0.802 81 Q CB 1.635 30.333 28.738 -0.067 0.000 1.303 81 Q HN 0.480 nan 8.270 nan 0.000 0.444 82 Y N 0.498 120.741 120.300 -0.095 0.000 2.341 82 Y HA 0.603 5.153 4.550 0.001 0.000 0.337 82 Y C -0.254 175.560 175.900 -0.144 0.000 1.014 82 Y CA -0.908 57.098 58.100 -0.157 0.000 1.111 82 Y CB 1.552 39.884 38.460 -0.212 0.000 1.194 82 Y HN 0.300 nan 8.280 nan 0.000 0.462 83 V N 0.570 120.450 119.914 -0.057 0.000 2.808 83 V HA 0.805 4.926 4.120 0.001 0.000 0.308 83 V C 0.205 176.241 176.094 -0.097 0.000 1.099 83 V CA -1.254 61.005 62.300 -0.068 0.000 0.920 83 V CB 1.439 33.218 31.823 -0.073 0.000 1.014 83 V HN 0.932 nan 8.190 nan 0.000 0.425 84 G N 1.390 110.145 108.800 -0.076 0.000 2.539 84 G HA2 0.493 4.453 3.960 0.001 0.000 0.258 84 G HA3 0.493 4.453 3.960 0.001 0.000 0.258 84 G C -0.510 174.353 174.900 -0.062 0.000 1.202 84 G CA -0.505 44.559 45.100 -0.059 0.000 0.851 84 G HN 0.774 nan 8.290 nan 0.000 0.556 85 V N 1.352 121.244 119.914 -0.038 0.000 2.385 85 V HA 0.129 4.250 4.120 0.001 0.000 0.269 85 V C 1.181 177.240 176.094 -0.058 0.000 1.043 85 V CA -0.045 62.222 62.300 -0.054 0.000 0.906 85 V CB 1.055 32.868 31.823 -0.016 0.000 0.995 85 V HN 1.017 nan 8.190 nan 0.000 0.467 86 Q N 4.801 124.534 119.800 -0.112 0.000 2.165 86 Q HA 0.131 4.471 4.340 0.001 0.000 0.197 86 Q C 0.234 176.175 176.000 -0.099 0.000 0.952 86 Q CA 1.036 56.774 55.803 -0.107 0.000 0.848 86 Q CB 0.440 29.089 28.738 -0.148 0.000 0.931 86 Q HN 0.672 nan 8.270 nan 0.000 0.470 87 K N 0.424 120.740 120.400 -0.141 0.000 2.464 87 K HA 0.477 4.798 4.320 0.001 0.000 0.253 87 K C -1.397 175.180 176.600 -0.039 0.000 0.933 87 K CA -0.546 55.694 56.287 -0.079 0.000 0.801 87 K CB 2.390 34.845 32.500 -0.076 0.000 1.271 87 K HN 0.040 nan 8.250 nan 0.000 0.430 88 I N 2.428 123.018 120.570 0.033 0.000 2.410 88 I HA 0.275 4.446 4.170 0.001 0.000 0.286 88 I C -0.798 175.392 176.117 0.123 0.000 1.009 88 I CA -1.138 60.206 61.300 0.074 0.000 1.111 88 I CB 1.869 39.902 38.000 0.056 0.000 1.262 88 I HN 0.175 nan 8.210 nan 0.000 0.443 89 V N 7.047 127.070 119.914 0.182 0.000 2.349 89 V HA 0.353 4.474 4.120 0.001 0.000 0.284 89 V C 0.081 176.344 176.094 0.283 0.000 1.014 89 V CA -0.720 61.716 62.300 0.226 0.000 0.826 89 V CB 1.598 33.561 31.823 0.233 0.000 1.009 89 V HN 0.391 nan 8.190 nan 0.000 0.431 90 V N 3.800 123.846 119.914 0.221 0.000 2.567 90 V HA 0.282 4.403 4.120 0.001 0.000 0.289 90 V C 0.590 176.781 176.094 0.162 0.000 1.049 90 V CA -0.587 61.803 62.300 0.151 0.000 0.969 90 V CB 1.401 33.286 31.823 0.103 0.000 0.995 90 V HN 0.852 nan 8.190 nan 0.000 0.471 91 H N 7.628 126.612 119.070 -0.144 0.000 3.034 91 H HA 0.038 4.595 4.556 0.002 0.000 0.324 91 H C -1.486 173.757 175.328 -0.141 0.000 1.015 91 H CA -1.017 54.730 56.048 -0.503 0.000 1.429 91 H CB 1.643 30.998 29.762 -0.678 0.000 1.429 91 H HN 0.406 nan 8.280 nan 0.000 0.585 92 P HA -0.178 nan 4.420 nan 0.000 0.221 92 P C 0.415 177.848 177.300 0.222 0.000 1.145 92 P CA 1.295 64.349 63.100 -0.076 0.000 0.795 92 P CB 0.048 31.659 31.700 -0.149 0.000 0.775 93 Y N -2.679 117.666 120.300 0.075 0.000 2.457 93 Y HA 0.142 4.692 4.550 0.001 0.000 0.263 93 Y C 1.285 177.189 175.900 0.008 0.000 1.164 93 Y CA -1.778 56.222 58.100 -0.166 0.000 1.274 93 Y CB -1.193 36.734 38.460 -0.890 0.000 1.097 93 Y HN 0.085 nan 8.280 nan 0.000 0.523 94 W N 2.828 124.239 121.300 0.184 0.000 2.308 94 W HA 0.128 4.789 4.660 0.001 0.000 0.324 94 W C -0.897 175.691 176.519 0.115 0.000 1.387 94 W CA 0.033 57.480 57.345 0.169 0.000 1.250 94 W CB 0.425 29.958 29.460 0.121 0.000 1.257 94 W HN 0.102 nan 8.180 nan 0.000 0.554 95 N N 4.016 122.242 118.700 -0.789 0.000 2.558 95 N HA 0.061 4.801 4.740 0.001 0.000 0.242 95 N C 0.948 175.680 175.510 -1.296 0.000 0.979 95 N CA -0.181 52.408 53.050 -0.768 0.000 0.931 95 N CB 1.055 39.305 38.487 -0.396 0.000 1.122 95 N HN 0.317 nan 8.380 nan 0.000 0.508 96 T N 0.932 114.881 114.554 -1.009 0.000 2.795 96 T HA -0.238 4.113 4.350 0.001 0.000 0.266 96 T C 1.077 175.604 174.700 -0.289 0.000 1.056 96 T CA 1.238 63.058 62.100 -0.467 0.000 1.141 96 T CB -0.041 68.804 68.868 -0.037 0.000 0.840 96 T HN 0.587 nan 8.240 nan 0.000 0.493 97 D N 0.220 120.424 120.400 -0.327 0.000 2.216 97 D HA 0.007 4.647 4.640 0.001 0.000 0.208 97 D C 1.007 177.174 176.300 -0.222 0.000 0.960 97 D CA 0.611 54.483 54.000 -0.212 0.000 0.861 97 D CB 0.276 40.963 40.800 -0.188 0.000 0.985 97 D HN 0.269 nan 8.370 nan 0.000 0.493 98 D N -1.958 118.255 120.400 -0.312 0.000 2.589 98 D HA 0.499 5.140 4.640 0.001 0.000 0.268 98 D C 0.639 176.777 176.300 -0.269 0.000 1.182 98 D CA 0.753 54.599 54.000 -0.256 0.000 1.087 98 D CB 1.521 42.193 40.800 -0.213 0.000 1.186 98 D HN 0.048 nan 8.370 nan 0.000 0.620 99 A N -1.660 121.121 122.820 -0.065 0.000 3.688 99 A HA 0.170 4.491 4.320 0.001 0.000 0.233 99 A C 1.248 178.806 177.584 -0.042 0.000 0.905 99 A CA 1.295 53.327 52.037 -0.008 0.000 1.744 99 A CB -2.154 16.858 19.000 0.021 0.000 0.863 99 A HN 1.823 nan 8.150 nan 0.000 0.743 100 G N -2.553 106.239 108.800 -0.013 0.000 2.548 100 G HA2 0.249 4.210 3.960 0.001 0.000 0.208 100 G HA3 0.249 4.210 3.960 0.001 0.000 0.208 100 G C 0.322 175.209 174.900 -0.022 0.000 1.308 100 G CA 0.587 45.602 45.100 -0.142 0.000 0.924 100 G HN 1.982 nan 8.290 nan 0.000 0.540 101 Y N -1.963 118.398 120.300 0.102 0.000 3.929 101 Y HA -0.155 4.396 4.550 0.002 0.000 0.225 101 Y C 0.752 176.632 175.900 -0.032 0.000 1.200 101 Y CA 0.874 58.899 58.100 -0.125 0.000 1.791 101 Y CB -1.900 36.464 38.460 -0.160 0.000 1.561 101 Y HN 0.773 nan 8.280 nan 0.000 0.657 102 D N 1.722 122.136 120.400 0.022 0.000 2.551 102 D HA 0.503 5.143 4.640 0.001 0.000 0.223 102 D C -0.159 175.930 176.300 -0.352 0.000 1.144 102 D CA 0.278 54.176 54.000 -0.169 0.000 1.025 102 D CB -0.237 40.590 40.800 0.045 0.000 1.085 102 D HN 0.473 nan 8.370 nan 0.000 0.506 103 I N 0.988 121.308 120.570 -0.417 0.000 2.787 103 I HA 0.637 4.808 4.170 0.001 0.000 0.294 103 I C -1.929 174.086 176.117 -0.170 0.000 1.365 103 I CA -0.499 60.609 61.300 -0.321 0.000 1.029 103 I CB 1.686 39.410 38.000 -0.461 0.000 1.313 103 I HN 0.244 nan 8.210 nan 0.000 0.431 104 A N 7.222 130.030 122.820 -0.020 0.000 2.572 104 A HA 0.863 5.184 4.320 0.001 0.000 0.295 104 A C -2.073 175.625 177.584 0.191 0.000 1.072 104 A CA -0.570 51.545 52.037 0.131 0.000 0.691 104 A CB 1.769 20.765 19.000 -0.007 0.000 1.291 104 A HN 0.619 nan 8.150 nan 0.000 0.404 105 L N 1.713 123.090 121.223 0.256 0.000 2.365 105 L HA 0.579 4.920 4.340 0.001 0.000 0.273 105 L C -1.270 175.805 176.870 0.341 0.000 1.000 105 L CA -0.900 54.110 54.840 0.283 0.000 0.819 105 L CB 1.699 43.848 42.059 0.150 0.000 1.284 105 L HN 0.444 nan 8.230 nan 0.000 0.418 106 L N 3.587 124.977 121.223 0.279 0.000 2.341 106 L HA 0.509 4.849 4.340 0.001 0.000 0.278 106 L C -0.020 176.695 176.870 -0.259 0.000 1.005 106 L CA -0.376 54.492 54.840 0.047 0.000 0.818 106 L CB 1.660 43.727 42.059 0.014 0.000 1.259 106 L HN 0.552 nan 8.230 nan 0.000 0.418 107 R N 3.335 123.457 120.500 -0.631 0.000 2.221 107 R HA 0.488 4.829 4.340 0.001 0.000 0.327 107 R C -0.737 175.239 176.300 -0.539 0.000 1.033 107 R CA -0.595 54.827 56.100 -1.129 0.000 0.887 107 R CB 0.728 30.393 30.300 -1.058 0.000 1.057 107 R HN 0.559 nan 8.270 nan 0.000 0.455 108 L N 2.853 123.798 121.223 -0.463 0.000 2.417 108 L HA 0.158 4.498 4.340 0.001 0.000 0.268 108 L C 1.699 178.439 176.870 -0.217 0.000 1.158 108 L CA -0.207 54.482 54.840 -0.251 0.000 0.819 108 L CB 1.026 42.980 42.059 -0.176 0.000 1.112 108 L HN 0.715 nan 8.230 nan 0.000 0.458 109 A N 2.263 124.999 122.820 -0.140 0.000 2.070 109 A HA -0.088 4.233 4.320 0.001 0.000 0.220 109 A C 0.837 178.369 177.584 -0.087 0.000 1.159 109 A CA 1.332 53.309 52.037 -0.100 0.000 0.656 109 A CB -0.095 18.866 19.000 -0.065 0.000 0.800 109 A HN 0.837 nan 8.150 nan 0.000 0.453 110 Q N -1.942 117.803 119.800 -0.091 0.000 2.522 110 Q HA 0.385 4.726 4.340 0.001 0.000 0.285 110 Q C -1.447 174.512 176.000 -0.068 0.000 0.982 110 Q CA -0.533 55.230 55.803 -0.067 0.000 0.805 110 Q CB 1.896 30.607 28.738 -0.045 0.000 1.457 110 Q HN 0.226 nan 8.270 nan 0.000 0.394 111 S N 0.979 116.651 115.700 -0.047 0.000 2.545 111 S HA 0.347 4.817 4.470 0.001 0.000 0.275 111 S C 0.056 174.644 174.600 -0.020 0.000 1.299 111 S CA -0.623 57.559 58.200 -0.030 0.000 1.048 111 S CB 0.608 63.800 63.200 -0.013 0.000 0.938 111 S HN 0.393 nan 8.310 nan 0.000 0.496 112 V N 2.266 122.172 119.914 -0.013 0.000 3.083 112 V HA 0.545 4.665 4.120 0.001 0.000 0.306 112 V C 0.322 176.417 176.094 0.001 0.000 1.077 112 V CA -0.611 61.684 62.300 -0.008 0.000 1.073 112 V CB 0.629 32.449 31.823 -0.005 0.000 1.081 112 V HN 0.702 nan 8.190 nan 0.000 0.474 113 T N 4.974 119.530 114.554 0.003 0.000 2.767 113 T HA 0.553 4.904 4.350 0.001 0.000 0.288 113 T C -0.328 174.376 174.700 0.007 0.000 0.963 113 T CA -0.375 61.728 62.100 0.005 0.000 1.019 113 T CB 0.759 69.631 68.868 0.006 0.000 0.923 113 T HN 0.481 nan 8.240 nan 0.000 0.468 114 L N 4.673 125.897 121.223 0.001 0.000 2.375 114 L HA 0.578 4.918 4.340 0.001 0.000 0.271 114 L C 0.553 177.407 176.870 -0.027 0.000 1.107 114 L CA -0.286 54.552 54.840 -0.003 0.000 0.806 114 L CB 0.229 42.287 42.059 -0.001 0.000 1.146 114 L HN 0.880 nan 8.230 nan 0.000 0.447 115 N N -1.450 117.220 118.700 -0.049 0.000 3.378 115 N HA 0.186 4.927 4.740 0.001 0.000 0.294 115 N C 0.271 175.665 175.510 -0.194 0.000 1.544 115 N CA -0.266 52.710 53.050 -0.122 0.000 0.872 115 N CB 0.053 38.467 38.487 -0.121 0.000 1.670 115 N HN 0.164 nan 8.380 nan 0.000 0.551 116 S N -1.378 114.081 115.700 -0.401 0.000 2.420 116 S HA -0.130 4.340 4.470 0.001 0.000 0.237 116 S C 0.588 174.965 174.600 -0.372 0.000 1.023 116 S CA 1.418 59.310 58.200 -0.514 0.000 0.991 116 S CB -0.686 62.003 63.200 -0.851 0.000 0.792 116 S HN 0.564 nan 8.310 nan 0.000 0.488 117 Y N -0.064 120.221 120.300 -0.025 0.000 2.462 117 Y HA 0.456 5.007 4.550 0.001 0.000 0.253 117 Y C 0.418 176.322 175.900 0.007 0.000 1.095 117 Y CA -0.969 57.123 58.100 -0.014 0.000 1.283 117 Y CB 0.230 38.685 38.460 -0.008 0.000 1.138 117 Y HN -0.017 nan 8.280 nan 0.000 0.522 118 V N 2.648 122.634 119.914 0.119 0.000 2.409 118 V HA 0.469 4.589 4.120 0.001 0.000 0.290 118 V C -0.624 175.497 176.094 0.045 0.000 1.017 118 V CA -0.673 61.677 62.300 0.084 0.000 0.841 118 V CB 1.389 33.254 31.823 0.069 0.000 1.003 118 V HN 0.024 nan 8.190 nan 0.000 0.426 119 Q N 2.946 122.780 119.800 0.057 0.000 2.456 119 Q HA 0.576 4.917 4.340 0.001 0.000 0.284 119 Q C -1.276 174.764 176.000 0.067 0.000 1.061 119 Q CA -0.969 54.861 55.803 0.045 0.000 0.799 119 Q CB 3.075 31.830 28.738 0.028 0.000 1.445 119 Q HN 0.457 nan 8.270 nan 0.000 0.411 120 L N 0.720 121.979 121.223 0.060 0.000 2.439 120 L HA 0.410 4.751 4.340 0.001 0.000 0.269 120 L C 1.018 177.942 176.870 0.090 0.000 1.179 120 L CA 0.484 55.368 54.840 0.072 0.000 0.828 120 L CB 0.375 42.469 42.059 0.058 0.000 1.106 120 L HN 0.711 nan 8.230 nan 0.000 0.467 121 G N 1.972 110.832 108.800 0.101 0.000 2.415 121 G HA2 0.479 4.440 3.960 0.001 0.000 0.269 121 G HA3 0.479 4.440 3.960 0.001 0.000 0.269 121 G C -0.841 174.114 174.900 0.091 0.000 1.209 121 G CA -0.391 44.782 45.100 0.121 0.000 0.835 121 G HN 0.371 nan 8.290 nan 0.000 0.534 122 V N 3.674 123.653 119.914 0.108 0.000 2.364 122 V HA 0.284 4.405 4.120 0.001 0.000 0.272 122 V C 0.462 176.583 176.094 0.046 0.000 1.036 122 V CA -0.411 61.936 62.300 0.078 0.000 0.880 122 V CB 0.802 32.685 31.823 0.101 0.000 0.991 122 V HN 0.499 nan 8.190 nan 0.000 0.460 123 L N 7.136 128.362 121.223 0.006 0.000 2.399 123 L HA 0.536 4.877 4.340 0.001 0.000 0.265 123 L C -1.978 174.839 176.870 -0.089 0.000 1.089 123 L CA -1.813 52.999 54.840 -0.046 0.000 0.802 123 L CB 1.120 43.161 42.059 -0.029 0.000 1.180 123 L HN 0.419 nan 8.230 nan 0.000 0.454 124 P HA 0.204 nan 4.420 nan 0.000 0.274 124 P C -0.852 176.390 177.300 -0.098 0.000 1.237 124 P CA -0.578 62.390 63.100 -0.220 0.000 0.793 124 P CB 0.538 31.942 31.700 -0.493 0.000 0.977 125 R N 0.571 121.036 120.500 -0.059 0.000 2.537 125 R HA 0.355 4.696 4.340 0.001 0.000 0.280 125 R C 0.450 176.733 176.300 -0.028 0.000 1.058 125 R CA -0.243 55.840 56.100 -0.029 0.000 1.057 125 R CB 0.074 30.366 30.300 -0.012 0.000 0.973 125 R HN 0.576 nan 8.270 nan 0.000 0.438 126 A N 2.036 124.844 122.820 -0.020 0.000 2.587 126 A HA 0.261 4.582 4.320 0.001 0.000 0.235 126 A C 1.424 178.998 177.584 -0.018 0.000 1.044 126 A CA 0.870 52.897 52.037 -0.016 0.000 0.754 126 A CB -0.430 18.564 19.000 -0.010 0.000 0.968 126 A HN 0.981 nan 8.150 nan 0.000 0.509 127 G N 1.907 110.693 108.800 -0.023 0.000 2.212 127 G HA2 -0.247 3.714 3.960 0.001 0.000 0.266 127 G HA3 -0.247 3.714 3.960 0.001 0.000 0.266 127 G C 0.516 175.411 174.900 -0.008 0.000 0.978 127 G CA 0.669 45.755 45.100 -0.023 0.000 0.632 127 G HN 1.407 nan 8.290 nan 0.000 0.537 128 T N 1.236 115.792 114.554 0.003 0.000 2.871 128 T HA 0.415 4.766 4.350 0.001 0.000 0.296 128 T C 0.543 175.278 174.700 0.059 0.000 0.998 128 T CA 0.612 62.733 62.100 0.036 0.000 1.162 128 T CB 0.962 69.864 68.868 0.056 0.000 0.947 128 T HN 0.361 nan 8.240 nan 0.000 0.536 129 I N 4.077 124.675 120.570 0.046 0.000 2.389 129 I HA 0.267 4.437 4.170 0.001 0.000 0.288 129 I C -0.665 175.468 176.117 0.026 0.000 0.999 129 I CA -1.049 60.271 61.300 0.034 0.000 1.129 129 I CB 1.585 39.590 38.000 0.008 0.000 1.288 129 I HN 0.279 nan 8.210 nan 0.000 0.444 130 L N 5.598 126.826 121.223 0.009 0.000 2.326 130 L HA 0.504 4.845 4.340 0.001 0.000 0.278 130 L C 0.726 177.575 176.870 -0.035 0.000 1.092 130 L CA 0.122 54.936 54.840 -0.043 0.000 0.810 130 L CB 1.085 43.068 42.059 -0.127 0.000 1.153 130 L HN 0.653 nan 8.230 nan 0.000 0.439 131 A N 2.790 125.588 122.820 -0.037 0.000 2.366 131 A HA 0.200 4.521 4.320 0.001 0.000 0.250 131 A C 0.376 177.937 177.584 -0.039 0.000 1.099 131 A CA -0.335 51.686 52.037 -0.027 0.000 0.794 131 A CB -0.173 18.814 19.000 -0.022 0.000 1.056 131 A HN 0.763 nan 8.150 nan 0.000 0.499 132 N N 0.151 118.832 118.700 -0.031 0.000 2.412 132 N HA -0.006 4.735 4.740 0.001 0.000 0.258 132 N C 0.126 175.613 175.510 -0.039 0.000 1.236 132 N CA 1.376 54.403 53.050 -0.039 0.000 0.882 132 N CB -0.422 38.044 38.487 -0.036 0.000 1.066 132 N HN 0.678 nan 8.380 nan 0.000 0.465 133 N N 0.056 118.727 118.700 -0.048 0.000 2.815 133 N HA -0.199 4.542 4.740 0.001 0.000 0.249 133 N C -1.281 174.204 175.510 -0.042 0.000 1.114 133 N CA 0.868 53.896 53.050 -0.037 0.000 0.717 133 N CB -0.971 37.513 38.487 -0.005 0.000 1.074 133 N HN 0.423 nan 8.380 nan 0.000 0.555 134 S N 1.089 116.739 115.700 -0.083 0.000 2.576 134 S HA 0.266 4.737 4.470 0.001 0.000 0.276 134 S C -2.137 172.389 174.600 -0.123 0.000 1.339 134 S CA -0.662 57.480 58.200 -0.097 0.000 1.039 134 S CB 0.840 63.951 63.200 -0.147 0.000 0.902 134 S HN 0.110 nan 8.310 nan 0.000 0.516 135 P HA 0.325 nan 4.420 nan 0.000 0.281 135 P C -0.998 176.234 177.300 -0.113 0.000 1.286 135 P CA -0.234 62.864 63.100 -0.003 0.000 0.772 135 P CB -0.142 31.684 31.700 0.211 0.000 0.862 136 c N 4.065 122.449 118.600 -0.360 0.000 2.889 136 c HA 0.614 5.185 4.570 0.001 0.000 0.307 136 c C -0.795 173.003 174.090 -0.487 0.000 1.251 136 c CA -0.481 55.693 56.329 -0.259 0.000 1.593 136 c CB 1.298 43.627 42.510 -0.302 0.000 2.104 136 c HN 0.487 nan 8.230 nan 0.000 0.476 137 Y N 0.875 121.154 120.300 -0.035 0.000 2.373 137 Y HA 0.610 5.161 4.550 0.002 0.000 0.336 137 Y C -0.026 175.770 175.900 -0.174 0.000 0.979 137 Y CA -0.469 57.580 58.100 -0.086 0.000 1.080 137 Y CB 1.262 39.638 38.460 -0.140 0.000 1.190 137 Y HN 0.646 nan 8.280 nan 0.000 0.446 138 I N 4.072 124.643 120.570 0.001 0.000 2.428 138 I HA 0.562 4.733 4.170 0.001 0.000 0.296 138 I C -0.398 175.657 176.117 -0.102 0.000 0.985 138 I CA -0.109 61.187 61.300 -0.006 0.000 1.260 138 I CB 0.978 39.048 38.000 0.115 0.000 1.389 138 I HN 0.784 nan 8.210 nan 0.000 0.484 139 T N 2.699 117.157 114.554 -0.161 0.000 2.906 139 T HA 0.941 5.292 4.350 0.001 0.000 0.295 139 T C -0.385 174.205 174.700 -0.184 0.000 1.061 139 T CA -0.572 61.367 62.100 -0.267 0.000 1.000 139 T CB 1.940 70.501 68.868 -0.512 0.000 1.103 139 T HN 1.043 nan 8.240 nan 0.000 0.486 140 G N -0.317 108.311 108.800 -0.286 0.000 2.316 140 G HA2 0.358 4.318 3.960 0.001 0.000 0.296 140 G HA3 0.358 4.318 3.960 0.001 0.000 0.296 140 G C -1.210 173.507 174.900 -0.305 0.000 1.399 140 G CA -0.866 44.106 45.100 -0.214 0.000 0.833 140 G HN 0.684 nan 8.290 nan 0.000 0.565 141 W N 1.226 122.504 121.300 -0.038 0.000 3.194 141 W HA 0.384 5.045 4.660 0.002 0.000 0.408 141 W C 1.124 177.610 176.519 -0.055 0.000 1.072 141 W CA -0.115 57.139 57.345 -0.152 0.000 1.953 141 W CB 0.847 30.037 29.460 -0.450 0.000 1.091 141 W HN 0.815 nan 8.180 nan 0.000 0.699 142 G N 0.860 109.772 108.800 0.186 0.000 2.667 142 G HA2 0.288 4.249 3.960 0.001 0.000 0.250 142 G HA3 0.288 4.249 3.960 0.001 0.000 0.250 142 G C 0.200 175.169 174.900 0.115 0.000 1.212 142 G CA -0.712 44.489 45.100 0.168 0.000 0.874 142 G HN -0.033 nan 8.290 nan 0.000 0.561 143 L N -0.022 121.266 121.223 0.108 0.000 2.605 143 L HA -0.039 4.302 4.340 0.001 0.000 0.296 143 L C 1.999 178.908 176.870 0.065 0.000 1.255 143 L CA 0.773 55.662 54.840 0.082 0.000 0.879 143 L CB 0.265 42.368 42.059 0.073 0.000 1.124 143 L HN 0.799 nan 8.230 nan 0.000 0.507 144 T N -0.175 114.413 114.554 0.056 0.000 3.086 144 T HA 0.193 4.544 4.350 0.001 0.000 0.250 144 T C 0.459 175.185 174.700 0.043 0.000 1.074 144 T CA -0.320 61.808 62.100 0.046 0.000 0.988 144 T CB 0.118 69.011 68.868 0.042 0.000 0.988 144 T HN 0.812 nan 8.240 nan 0.000 0.530 148 N N 0.178 118.902 118.700 0.041 0.000 2.741 148 N HA -0.151 4.589 4.740 0.001 0.000 0.250 148 N C 0.624 176.158 175.510 0.039 0.000 1.115 148 N CA 1.549 54.622 53.050 0.039 0.000 0.724 148 N CB -0.993 37.513 38.487 0.032 0.000 1.090 148 N HN 0.968 nan 8.380 nan 0.000 0.558 149 G N -0.701 108.125 108.800 0.043 0.000 2.714 149 G HA2 0.488 4.449 3.960 0.001 0.000 0.197 149 G HA3 0.488 4.449 3.960 0.001 0.000 0.197 149 G C -0.132 174.797 174.900 0.048 0.000 1.449 149 G CA -0.161 44.964 45.100 0.042 0.000 1.065 149 G HN 0.176 nan 8.290 nan 0.000 0.575 150 Q N -1.027 118.803 119.800 0.049 0.000 2.297 150 Q HA 0.462 4.802 4.340 0.001 0.000 0.268 150 Q C -0.426 175.613 176.000 0.066 0.000 1.045 150 Q CA -0.688 55.148 55.803 0.055 0.000 0.861 150 Q CB 2.503 31.268 28.738 0.045 0.000 1.344 150 Q HN 0.300 nan 8.270 nan 0.000 0.452 151 L N 1.456 122.725 121.223 0.078 0.000 2.514 151 L HA 0.107 4.448 4.340 0.001 0.000 0.280 151 L C 0.358 177.278 176.870 0.083 0.000 1.223 151 L CA -0.224 54.674 54.840 0.096 0.000 0.864 151 L CB 0.262 42.383 42.059 0.103 0.000 1.118 151 L HN 0.682 nan 8.230 nan 0.000 0.494 152 A N 2.728 125.609 122.820 0.102 0.000 2.366 152 A HA 0.098 4.419 4.320 0.001 0.000 0.249 152 A C 0.760 178.430 177.584 0.144 0.000 1.084 152 A CA -0.079 52.017 52.037 0.098 0.000 0.794 152 A CB 0.713 19.754 19.000 0.069 0.000 1.034 152 A HN 0.905 nan 8.150 nan 0.000 0.491 153 Q N -0.250 119.615 119.800 0.109 0.000 2.259 153 Q HA 0.024 4.365 4.340 0.001 0.000 0.201 153 Q C 0.598 176.693 176.000 0.158 0.000 0.938 153 Q CA 1.251 57.105 55.803 0.086 0.000 0.872 153 Q CB 0.151 28.910 28.738 0.035 0.000 0.971 153 Q HN 0.911 nan 8.270 nan 0.000 0.494 154 T N -1.126 113.483 114.554 0.091 0.000 2.895 154 T HA 0.428 4.779 4.350 0.001 0.000 0.283 154 T C -0.240 174.321 174.700 -0.232 0.000 1.014 154 T CA -0.918 61.121 62.100 -0.103 0.000 1.037 154 T CB 1.485 70.232 68.868 -0.202 0.000 1.006 154 T HN 0.164 nan 8.240 nan 0.000 0.468 155 L N 2.853 123.754 121.223 -0.538 0.000 2.513 155 L HA 0.236 4.577 4.340 0.001 0.000 0.272 155 L C 0.085 176.750 176.870 -0.342 0.000 1.187 155 L CA 0.695 55.026 54.840 -0.847 0.000 0.895 155 L CB 0.021 41.638 42.059 -0.736 0.000 1.147 155 L HN 0.641 nan 8.230 nan 0.000 0.483 156 Q N 4.549 124.148 119.800 -0.334 0.000 2.241 156 Q HA 0.479 4.820 4.340 0.001 0.000 0.262 156 Q C -1.108 174.829 176.000 -0.104 0.000 1.014 156 Q CA -0.588 55.139 55.803 -0.127 0.000 0.885 156 Q CB 2.055 30.745 28.738 -0.080 0.000 1.311 156 Q HN 0.768 nan 8.270 nan 0.000 0.461 157 Q N -0.987 118.819 119.800 0.010 0.000 2.377 157 Q HA 0.845 5.186 4.340 0.001 0.000 0.279 157 Q C -1.953 174.150 176.000 0.172 0.000 1.049 157 Q CA -1.002 54.836 55.803 0.058 0.000 0.825 157 Q CB 2.196 31.027 28.738 0.154 0.000 1.401 157 Q HN 0.567 nan 8.270 nan 0.000 0.404 158 A N 1.858 124.812 122.820 0.222 0.000 2.520 158 A HA 0.500 4.821 4.320 0.001 0.000 0.298 158 A C -2.123 175.576 177.584 0.191 0.000 1.051 158 A CA -0.663 51.513 52.037 0.231 0.000 0.690 158 A CB 1.285 20.358 19.000 0.122 0.000 1.281 158 A HN 0.739 nan 8.150 nan 0.000 0.402 159 Y N 2.698 122.995 120.300 -0.006 0.000 2.496 159 Y HA 0.511 5.062 4.550 0.001 0.000 0.334 159 Y C -0.613 175.172 175.900 -0.192 0.000 1.080 159 Y CA 0.043 57.911 58.100 -0.387 0.000 1.355 159 Y CB 0.316 38.600 38.460 -0.294 0.000 1.193 159 Y HN 0.517 nan 8.280 nan 0.000 0.523 160 L N 10.526 131.286 121.223 -0.771 0.000 2.485 160 L HA 0.356 4.697 4.340 0.001 0.000 0.260 160 L C -2.596 173.904 176.870 -0.618 0.000 0.998 160 L CA -1.836 52.709 54.840 -0.491 0.000 0.883 160 L CB 2.192 44.128 42.059 -0.206 0.000 1.196 160 L HN 0.551 nan 8.230 nan 0.000 0.443 161 P HA 0.158 nan 4.420 nan 0.000 0.281 161 P C -0.158 177.020 177.300 -0.204 0.000 1.249 161 P CA -0.214 62.646 63.100 -0.400 0.000 0.810 161 P CB 1.276 32.832 31.700 -0.240 0.000 1.008 162 T N 1.065 115.514 114.554 -0.176 0.000 2.937 162 T HA 0.134 4.485 4.350 0.001 0.000 0.316 162 T C 0.204 174.862 174.700 -0.071 0.000 1.079 162 T CA 0.329 62.360 62.100 -0.116 0.000 1.131 162 T CB -0.077 68.720 68.868 -0.118 0.000 1.000 162 T HN 0.138 nan 8.240 nan 0.000 0.549 163 V N 4.878 124.763 119.914 -0.049 0.000 2.349 163 V HA 0.231 4.352 4.120 0.001 0.000 0.284 163 V C 0.161 176.217 176.094 -0.062 0.000 1.014 163 V CA -1.281 60.972 62.300 -0.079 0.000 0.826 163 V CB 1.266 33.031 31.823 -0.096 0.000 1.009 163 V HN 0.995 nan 8.190 nan 0.000 0.431 164 D N 2.899 123.260 120.400 -0.064 0.000 2.364 164 D HA -0.122 4.519 4.640 0.001 0.000 0.236 164 D C 1.086 177.394 176.300 0.013 0.000 1.221 164 D CA -0.064 53.931 54.000 -0.007 0.000 0.891 164 D CB 0.725 41.524 40.800 -0.001 0.000 1.190 164 D HN 0.447 nan 8.370 nan 0.000 0.449 165 Y N 1.276 121.554 120.300 -0.036 0.000 2.114 165 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 165 Y C 2.493 178.379 175.900 -0.023 0.000 1.165 165 Y CA 2.841 60.931 58.100 -0.016 0.000 1.148 165 Y CB -0.693 37.765 38.460 -0.002 0.000 0.972 165 Y HN 0.513 nan 8.280 nan 0.000 0.504 166 A N 0.086 122.858 122.820 -0.081 0.000 1.978 166 A HA -0.162 4.159 4.320 0.001 0.000 0.220 166 A C 2.276 179.741 177.584 -0.199 0.000 1.170 166 A CA 2.043 53.996 52.037 -0.139 0.000 0.636 166 A CB -0.973 18.018 19.000 -0.015 0.000 0.810 166 A HN 0.596 nan 8.150 nan 0.000 0.448 167 I N -1.771 118.669 120.570 -0.218 0.000 2.296 167 I HA -0.174 3.996 4.170 0.001 0.000 0.242 167 I C 2.603 178.440 176.117 -0.467 0.000 1.087 167 I CA 0.767 61.865 61.300 -0.336 0.000 1.393 167 I CB -0.761 37.008 38.000 -0.383 0.000 1.093 167 I HN 0.451 nan 8.210 nan 0.000 0.421 168 c N 1.474 119.855 118.600 -0.366 0.000 2.401 168 c HA -0.140 4.431 4.570 0.001 0.000 0.276 168 c C 2.516 176.595 174.090 -0.017 0.000 1.233 168 c CA 1.536 57.766 56.329 -0.165 0.000 1.753 168 c CB -1.049 41.467 42.510 0.008 0.000 2.029 168 c HN 0.604 nan 8.230 nan 0.000 0.478 169 S N 0.681 116.248 115.700 -0.222 0.000 4.069 169 S HA 0.206 4.677 4.470 0.001 0.000 0.192 169 S C 1.073 175.621 174.600 -0.087 0.000 1.441 169 S CA 0.852 58.928 58.200 -0.206 0.000 0.994 169 S CB -0.439 62.376 63.200 -0.641 0.000 1.456 169 S HN 1.214 nan 8.310 nan 0.000 0.458 170 S N 0.206 115.926 115.700 0.033 0.000 2.467 170 S HA -0.366 4.105 4.470 0.001 0.000 0.339 170 S C 0.612 175.043 174.600 -0.282 0.000 1.344 170 S CA 1.985 60.126 58.200 -0.099 0.000 1.169 170 S CB -1.614 61.532 63.200 -0.090 0.000 0.926 170 S HN 0.799 nan 8.310 nan 0.000 0.678 171 Y N -1.073 119.153 120.300 -0.123 0.000 3.155 171 Y HA 0.512 5.063 4.550 0.001 0.000 0.362 171 Y C 1.864 177.629 175.900 -0.224 0.000 1.103 171 Y CA -0.062 57.922 58.100 -0.192 0.000 1.328 171 Y CB -0.638 37.768 38.460 -0.090 0.000 1.195 171 Y HN 0.196 nan 8.280 nan 0.000 0.801 172 W N 0.560 121.983 121.300 0.205 0.000 3.278 172 W HA 0.339 5.000 4.660 0.001 0.000 0.308 172 W C 1.237 177.805 176.519 0.081 0.000 1.253 172 W CA 0.518 57.941 57.345 0.130 0.000 1.759 172 W CB -0.133 29.423 29.460 0.161 0.000 1.093 172 W HN 0.675 nan 8.180 nan 0.000 0.648 173 G N 1.388 110.334 108.800 0.243 0.000 2.602 173 G HA2 -0.452 3.509 3.960 0.001 0.000 0.306 173 G HA3 -0.452 3.509 3.960 0.001 0.000 0.306 173 G C 1.109 176.091 174.900 0.138 0.000 1.301 173 G CA 1.112 46.297 45.100 0.141 0.000 0.974 173 G HN 0.294 nan 8.290 nan 0.000 0.547 174 S N -0.739 115.028 115.700 0.112 0.000 2.537 174 S HA -0.039 4.432 4.470 0.001 0.000 0.240 174 S C 2.064 176.731 174.600 0.111 0.000 0.981 174 S CA 2.096 60.355 58.200 0.098 0.000 0.948 174 S CB -0.379 62.864 63.200 0.071 0.000 0.759 174 S HN 0.858 nan 8.310 nan 0.000 0.531 175 T N 1.703 116.348 114.554 0.152 0.000 2.777 175 T HA 0.017 4.367 4.350 0.001 0.000 0.266 175 T C 0.904 175.660 174.700 0.095 0.000 1.040 175 T CA 0.956 63.113 62.100 0.094 0.000 1.141 175 T CB -0.285 68.654 68.868 0.118 0.000 0.868 175 T HN 0.399 nan 8.240 nan 0.000 0.444 176 V N 2.512 122.526 119.914 0.167 0.000 2.530 176 V HA 0.415 4.536 4.120 0.001 0.000 0.282 176 V C -0.555 175.703 176.094 0.274 0.000 1.048 176 V CA -0.565 61.849 62.300 0.190 0.000 0.997 176 V CB 0.891 32.830 31.823 0.194 0.000 0.987 176 V HN 0.045 nan 8.190 nan 0.000 0.477 177 K N 4.426 124.972 120.400 0.245 0.000 2.166 177 K HA 0.411 4.732 4.320 0.001 0.000 0.245 177 K C 0.634 177.315 176.600 0.134 0.000 0.967 177 K CA -0.676 55.732 56.287 0.202 0.000 0.863 177 K CB 0.917 33.443 32.500 0.042 0.000 1.107 177 K HN 0.686 nan 8.250 nan 0.000 0.436 178 N N -0.124 118.452 118.700 -0.207 0.000 2.573 178 N HA -0.115 4.626 4.740 0.001 0.000 0.187 178 N C 0.351 175.730 175.510 -0.219 0.000 1.107 178 N CA 0.876 53.596 53.050 -0.550 0.000 0.918 178 N CB 0.159 38.138 38.487 -0.846 0.000 0.966 178 N HN 0.504 nan 8.380 nan 0.000 0.448 179 S N -1.417 114.210 115.700 -0.121 0.000 2.605 179 S HA 0.248 4.719 4.470 0.001 0.000 0.217 179 S C 0.449 175.064 174.600 0.024 0.000 0.958 179 S CA -0.252 57.900 58.200 -0.080 0.000 0.919 179 S CB -0.117 63.001 63.200 -0.137 0.000 0.780 179 S HN 0.116 nan 8.310 nan 0.000 0.507 180 M N 0.888 120.511 119.600 0.037 0.000 2.716 180 M HA 0.576 5.057 4.480 0.001 0.000 0.307 180 M C -1.354 175.004 176.300 0.097 0.000 1.223 180 M CA -0.845 54.501 55.300 0.077 0.000 0.871 180 M CB 2.465 35.105 32.600 0.067 0.000 1.739 180 M HN -0.142 nan 8.290 nan 0.000 0.475 181 V N 0.780 120.763 119.914 0.116 0.000 2.487 181 V HA 0.427 4.548 4.120 0.001 0.000 0.298 181 V C -0.916 175.288 176.094 0.183 0.000 1.028 181 V CA -0.794 61.572 62.300 0.110 0.000 0.860 181 V CB 1.677 33.519 31.823 0.032 0.000 0.991 181 V HN 0.971 nan 8.190 nan 0.000 0.427 182 c N 3.910 122.596 118.600 0.143 0.000 2.358 182 c HA 0.952 5.523 4.570 0.001 0.000 0.342 182 c C 0.540 174.714 174.090 0.141 0.000 1.234 182 c CA -0.633 55.811 56.329 0.193 0.000 1.969 182 c CB 0.519 43.147 42.510 0.196 0.000 2.346 182 c HN 1.026 nan 8.230 nan 0.000 0.525 183 A N 2.298 125.254 122.820 0.225 0.000 2.449 183 A HA 0.946 5.267 4.320 0.001 0.000 0.302 183 A C 0.199 177.852 177.584 0.115 0.000 1.048 183 A CA 0.500 52.584 52.037 0.079 0.000 0.708 183 A CB 0.929 19.888 19.000 -0.068 0.000 1.274 183 A HN 2.455 nan 8.150 nan 0.000 0.410 184 G N 0.881 109.702 108.800 0.035 0.000 2.496 184 G HA2 0.408 4.369 3.960 0.001 0.000 0.243 184 G HA3 0.408 4.369 3.960 0.001 0.000 0.243 184 G C 1.367 176.320 174.900 0.088 0.000 1.176 184 G CA 1.278 46.405 45.100 0.046 0.000 0.940 184 G HN 2.879 nan 8.290 nan 0.000 0.573 185 G N -0.664 108.186 108.800 0.082 0.000 2.142 185 G HA2 0.047 4.008 3.960 0.001 0.000 0.225 185 G HA3 0.047 4.008 3.960 0.001 0.000 0.225 185 G C 0.658 175.577 174.900 0.032 0.000 1.015 185 G CA 1.346 46.485 45.100 0.065 0.000 0.716 185 G HN 2.163 nan 8.290 nan 0.000 0.508 186 D N -0.250 120.171 120.400 0.036 0.000 2.349 186 D HA 0.347 4.988 4.640 0.001 0.000 0.215 186 D C 1.723 178.029 176.300 0.009 0.000 1.016 186 D CA 0.600 54.616 54.000 0.027 0.000 0.870 186 D CB -0.521 40.305 40.800 0.044 0.000 0.917 186 D HN 1.618 nan 8.370 nan 0.000 0.524 187 G N 1.118 109.920 108.800 0.004 0.000 2.171 187 G HA2 -0.344 3.617 3.960 0.001 0.000 0.238 187 G HA3 -0.344 3.617 3.960 0.001 0.000 0.238 187 G C 0.021 174.929 174.900 0.013 0.000 1.039 187 G CA -0.167 44.931 45.100 -0.003 0.000 0.759 187 G HN 0.426 nan 8.290 nan 0.000 0.501 188 R N 0.185 120.714 120.500 0.049 0.000 2.547 188 R HA 0.313 4.653 4.340 0.001 0.000 0.269 188 R C 0.952 177.283 176.300 0.052 0.000 0.968 188 R CA 1.617 57.750 56.100 0.055 0.000 1.101 188 R CB 0.245 30.584 30.300 0.065 0.000 0.898 188 R HN 1.285 nan 8.270 nan 0.000 0.416 189 S N -0.230 115.502 115.700 0.054 0.000 2.645 189 S HA 0.431 4.902 4.470 0.001 0.000 0.268 189 S C -0.434 174.195 174.600 0.049 0.000 1.110 189 S CA -0.765 57.469 58.200 0.056 0.000 0.823 189 S CB 0.850 64.082 63.200 0.053 0.000 1.091 189 S HN 0.737 nan 8.310 nan 0.000 0.466 190 G N -0.556 108.263 108.800 0.032 0.000 2.562 190 G HA2 0.625 4.585 3.960 0.001 0.000 0.275 190 G HA3 0.625 4.585 3.960 0.001 0.000 0.275 190 G C -0.307 174.606 174.900 0.022 0.000 1.196 190 G CA -0.265 44.843 45.100 0.013 0.000 0.908 190 G HN 1.238 nan 8.290 nan 0.000 0.524 191 c N -1.126 117.497 118.600 0.039 0.000 3.332 191 c HA 0.532 5.103 4.570 0.001 0.000 0.329 191 c C -0.456 173.679 174.090 0.075 0.000 1.434 191 c CA -0.719 55.643 56.329 0.055 0.000 1.314 191 c CB 1.222 43.768 42.510 0.060 0.000 1.664 191 c HN 0.830 nan 8.230 nan 0.000 0.457 192 Q N 0.830 120.679 119.800 0.081 0.000 2.304 192 Q HA 0.379 4.720 4.340 0.001 0.000 0.315 192 Q C 1.053 177.137 176.000 0.141 0.000 1.075 192 Q CA 2.326 58.190 55.803 0.101 0.000 0.988 192 Q CB 0.106 28.898 28.738 0.089 0.000 1.146 192 Q HN 1.527 nan 8.270 nan 0.000 0.383 193 G N 2.515 111.417 108.800 0.171 0.000 2.176 193 G HA2 -0.227 3.734 3.960 0.001 0.000 0.232 193 G HA3 -0.227 3.734 3.960 0.001 0.000 0.232 193 G C 0.408 175.491 174.900 0.305 0.000 0.986 193 G CA 0.162 45.413 45.100 0.252 0.000 0.643 193 G HN 0.641 nan 8.290 nan 0.000 0.522 194 D N 0.600 121.117 120.400 0.194 0.000 2.327 194 D HA 0.193 4.834 4.640 0.001 0.000 0.205 194 D C 1.555 177.921 176.300 0.110 0.000 0.989 194 D CA 0.719 54.810 54.000 0.152 0.000 0.873 194 D CB 0.048 40.897 40.800 0.081 0.000 0.955 194 D HN 0.325 nan 8.370 nan 0.000 0.515 195 S N -0.662 115.103 115.700 0.108 0.000 2.553 195 S HA 0.196 4.667 4.470 0.001 0.000 0.293 195 S C 1.558 176.166 174.600 0.013 0.000 1.296 195 S CA 1.136 59.391 58.200 0.090 0.000 1.046 195 S CB 0.514 63.858 63.200 0.240 0.000 0.810 195 S HN 0.503 nan 8.310 nan 0.000 0.505 196 G N 1.871 110.634 108.800 -0.062 0.000 2.220 196 G HA2 -0.225 3.736 3.960 0.001 0.000 0.269 196 G HA3 -0.225 3.736 3.960 0.001 0.000 0.269 196 G C 0.433 175.331 174.900 -0.002 0.000 0.977 196 G CA 0.348 45.397 45.100 -0.084 0.000 0.634 196 G HN 1.141 nan 8.290 nan 0.000 0.539 197 G N 0.388 109.212 108.800 0.040 0.000 2.547 197 G HA2 0.692 4.653 3.960 0.001 0.000 0.291 197 G HA3 0.692 4.653 3.960 0.001 0.000 0.291 197 G C -1.801 173.111 174.900 0.021 0.000 1.211 197 G CA -0.508 44.622 45.100 0.051 0.000 0.950 197 G HN 0.302 nan 8.290 nan 0.000 0.504 198 P HA 0.221 nan 4.420 nan 0.000 0.274 198 P C -0.998 176.138 177.300 -0.273 0.000 1.246 198 P CA -0.389 62.558 63.100 -0.255 0.000 0.795 198 P CB 1.640 32.957 31.700 -0.639 0.000 1.006 199 L N 2.887 123.904 121.223 -0.342 0.000 2.345 199 L HA 0.349 4.689 4.340 0.001 0.000 0.274 199 L C -0.414 176.283 176.870 -0.288 0.000 0.999 199 L CA -0.445 54.149 54.840 -0.411 0.000 0.849 199 L CB 0.166 41.694 42.059 -0.884 0.000 1.220 199 L HN 0.340 nan 8.230 nan 0.000 0.422 200 H N 4.264 123.300 119.070 -0.057 0.000 2.604 200 H HA 0.416 4.973 4.556 0.001 0.000 0.306 200 H C -0.720 174.781 175.328 0.289 0.000 1.075 200 H CA -0.472 55.681 56.048 0.175 0.000 1.357 200 H CB 1.047 30.910 29.762 0.169 0.000 1.426 200 H HN 0.580 nan 8.280 nan 0.000 0.470 201 c N 3.901 122.724 118.600 0.372 0.000 2.561 201 c HA 0.354 4.925 4.570 0.001 0.000 0.319 201 c C 0.230 174.280 174.090 -0.066 0.000 1.198 201 c CA -0.942 55.419 56.329 0.053 0.000 1.665 201 c CB 1.454 43.741 42.510 -0.371 0.000 2.258 201 c HN 0.671 nan 8.230 nan 0.000 0.493 202 L N 4.000 125.056 121.223 -0.278 0.000 2.280 202 L HA 0.800 5.140 4.340 0.001 0.000 0.287 202 L C -0.460 176.275 176.870 -0.224 0.000 1.023 202 L CA 0.147 54.688 54.840 -0.499 0.000 0.819 202 L CB 0.993 42.634 42.059 -0.697 0.000 1.212 202 L HN 0.676 nan 8.230 nan 0.000 0.420 203 V N 1.987 121.809 119.914 -0.154 0.000 2.524 203 V HA 0.547 4.668 4.120 0.001 0.000 0.297 203 V C -0.275 175.796 176.094 -0.039 0.000 1.035 203 V CA -0.903 61.355 62.300 -0.069 0.000 0.867 203 V CB 1.394 33.202 31.823 -0.025 0.000 1.004 203 V HN 0.799 nan 8.190 nan 0.000 0.426 204 N N 3.222 121.902 118.700 -0.034 0.000 2.727 204 N HA -0.212 4.529 4.740 0.001 0.000 0.249 204 N C 1.263 176.761 175.510 -0.020 0.000 1.048 204 N CA 1.774 54.813 53.050 -0.019 0.000 0.714 204 N CB -1.125 37.361 38.487 -0.002 0.000 0.959 204 N HN 2.209 nan 8.380 nan 0.000 0.544 205 G N -1.245 107.530 108.800 -0.041 0.000 2.153 205 G HA2 -0.340 3.621 3.960 0.001 0.000 0.252 205 G HA3 -0.340 3.621 3.960 0.001 0.000 0.252 205 G C -0.258 174.628 174.900 -0.023 0.000 0.994 205 G CA 0.766 45.845 45.100 -0.034 0.000 0.698 205 G HN 0.601 nan 8.290 nan 0.000 0.521 206 Q N -0.912 118.865 119.800 -0.039 0.000 2.331 206 Q HA 0.540 4.881 4.340 0.001 0.000 0.272 206 Q C -1.216 174.783 176.000 -0.000 0.000 1.062 206 Q CA -0.781 55.038 55.803 0.026 0.000 0.806 206 Q CB 1.608 30.381 28.738 0.057 0.000 1.312 206 Q HN 0.197 nan 8.270 nan 0.000 0.431 207 Y N 0.421 120.801 120.300 0.134 0.000 2.299 207 Y HA 0.613 5.164 4.550 0.002 0.000 0.326 207 Y C 0.283 176.310 175.900 0.211 0.000 1.164 207 Y CA 0.221 58.441 58.100 0.200 0.000 1.234 207 Y CB 1.828 40.424 38.460 0.226 0.000 1.219 207 Y HN 0.659 nan 8.280 nan 0.000 0.497 208 A N 1.542 124.630 122.820 0.446 0.000 2.609 208 A HA 0.691 5.011 4.320 0.001 0.000 0.291 208 A C -1.814 175.973 177.584 0.338 0.000 1.096 208 A CA -0.793 51.418 52.037 0.290 0.000 0.684 208 A CB 0.911 19.982 19.000 0.117 0.000 1.282 208 A HN 0.395 nan 8.150 nan 0.000 0.412 209 V N 2.930 122.927 119.914 0.139 0.000 2.339 209 V HA 0.211 4.331 4.120 0.001 0.000 0.261 209 V C 0.796 176.874 176.094 -0.027 0.000 1.058 209 V CA 0.003 62.335 62.300 0.053 0.000 0.897 209 V CB -0.375 31.443 31.823 -0.008 0.000 1.052 209 V HN 0.977 nan 8.190 nan 0.000 0.480 210 H N 3.072 122.110 119.070 -0.054 0.000 2.547 210 H HA 0.257 4.814 4.556 0.001 0.000 0.272 210 H C 1.129 176.401 175.328 -0.094 0.000 0.971 210 H CA 0.690 56.700 56.048 -0.063 0.000 1.245 210 H CB 1.334 31.046 29.762 -0.084 0.000 1.440 210 H HN 0.682 nan 8.280 nan 0.000 0.540 211 G N 0.433 109.204 108.800 -0.048 0.000 2.619 211 G HA2 0.455 4.415 3.960 0.001 0.000 0.296 211 G HA3 0.455 4.415 3.960 0.001 0.000 0.296 211 G C -1.357 173.590 174.900 0.079 0.000 1.334 211 G CA -0.365 44.718 45.100 -0.028 0.000 0.934 211 G HN -0.009 nan 8.290 nan 0.000 0.476 212 V N 1.334 121.364 119.914 0.193 0.000 2.349 212 V HA 0.308 4.428 4.120 0.001 0.000 0.284 212 V C 0.320 176.516 176.094 0.170 0.000 1.014 212 V CA -0.742 61.634 62.300 0.127 0.000 0.826 212 V CB 1.093 32.916 31.823 0.002 0.000 1.009 212 V HN 0.844 nan 8.190 nan 0.000 0.431 213 T N 3.127 117.772 114.554 0.152 0.000 2.866 213 T HA 0.041 4.392 4.350 0.001 0.000 0.293 213 T C 1.040 175.653 174.700 -0.144 0.000 1.005 213 T CA 0.849 62.821 62.100 -0.213 0.000 1.162 213 T CB 1.028 69.794 68.868 -0.170 0.000 0.968 213 T HN 0.767 nan 8.240 nan 0.000 0.530 214 S N 2.127 117.672 115.700 -0.257 0.000 2.998 214 S HA 0.514 4.985 4.470 0.001 0.000 0.208 214 S C -0.115 174.554 174.600 0.115 0.000 0.876 214 S CA -0.362 57.842 58.200 0.007 0.000 0.836 214 S CB 0.146 63.351 63.200 0.007 0.000 0.817 214 S HN 0.691 nan 8.310 nan 0.000 0.631 215 F N 0.510 120.361 119.950 -0.165 0.000 2.685 215 F HA 0.769 5.297 4.527 0.001 0.000 0.315 215 F C -0.255 175.457 175.800 -0.146 0.000 1.126 215 F CA -0.642 57.264 58.000 -0.157 0.000 0.950 215 F CB 1.177 40.067 39.000 -0.184 0.000 1.360 215 F HN 0.134 nan 8.300 nan 0.000 0.469 216 V N -0.277 119.772 119.914 0.224 0.000 6.590 216 V HA 0.608 4.729 4.120 0.001 0.000 0.138 216 V C 0.690 177.036 176.094 0.420 0.000 1.352 216 V CA 0.096 62.547 62.300 0.253 0.000 1.047 216 V CB 0.695 32.601 31.823 0.138 0.000 2.186 216 V HN 0.983 nan 8.190 nan 0.000 0.323 217 R N -0.926 119.694 120.500 0.201 0.000 2.342 217 R HA 0.482 4.823 4.340 0.001 0.000 0.204 217 R C 1.941 178.286 176.300 0.076 0.000 0.882 217 R CA 0.357 56.521 56.100 0.108 0.000 1.041 217 R CB 0.212 30.558 30.300 0.076 0.000 1.188 217 R HN 0.684 nan 8.270 nan 0.000 0.598 218 L N 0.112 121.377 121.223 0.071 0.000 2.376 218 L HA 0.253 4.594 4.340 0.001 0.000 0.219 218 L C 0.854 177.744 176.870 0.035 0.000 1.133 218 L CA 0.667 55.529 54.840 0.036 0.000 0.816 218 L CB -0.063 42.001 42.059 0.009 0.000 0.933 218 L HN 0.348 nan 8.230 nan 0.000 0.449 219 G N -2.488 106.344 108.800 0.054 0.000 2.336 219 G HA2 0.004 3.965 3.960 0.001 0.000 0.300 219 G HA3 0.004 3.965 3.960 0.001 0.000 0.300 219 G C -0.688 174.254 174.900 0.069 0.000 1.375 219 G CA -0.604 44.526 45.100 0.050 0.000 0.885 219 G HN -0.187 nan 8.290 nan 0.000 0.599 220 c N 0.245 118.881 118.600 0.061 0.000 2.511 220 c HA 0.509 5.080 4.570 0.001 0.000 0.300 220 c C 0.613 174.738 174.090 0.059 0.000 1.393 220 c CA 0.485 56.853 56.329 0.065 0.000 1.637 220 c CB -2.474 40.069 42.510 0.055 0.000 1.637 220 c HN 0.981 nan 8.230 nan 0.000 0.595 221 V N -0.829 119.084 119.914 -0.002 0.000 2.485 221 V HA -0.019 4.102 4.120 0.001 0.000 0.254 221 V C -0.035 176.008 176.094 -0.084 0.000 1.842 221 V CA -0.611 61.661 62.300 -0.046 0.000 0.746 221 V CB -0.318 31.469 31.823 -0.061 0.000 1.306 221 V HN 0.253 nan 8.190 nan 0.000 0.494 222 T N 5.764 120.262 114.554 -0.093 0.000 2.822 222 T HA 0.258 4.608 4.350 0.001 0.000 0.288 222 T C 0.956 175.523 174.700 -0.222 0.000 0.991 222 T CA 1.136 63.165 62.100 -0.118 0.000 1.176 222 T CB -0.166 68.642 68.868 -0.099 0.000 0.951 222 T HN 0.846 nan 8.240 nan 0.000 0.526 223 R N 1.030 121.374 120.500 -0.260 0.000 3.776 223 R HA -0.123 4.218 4.340 0.001 0.000 0.312 223 R C -0.487 175.506 176.300 -0.511 0.000 1.181 223 R CA 0.652 56.440 56.100 -0.520 0.000 0.836 223 R CB -0.854 28.926 30.300 -0.866 0.000 1.324 223 R HN 0.363 nan 8.270 nan 0.000 0.501 224 K N 0.016 120.221 120.400 -0.325 0.000 2.753 224 K HA 0.275 4.596 4.320 0.001 0.000 0.185 224 K C -2.568 174.045 176.600 0.021 0.000 1.071 224 K CA -1.766 54.269 56.287 -0.420 0.000 0.999 224 K CB 1.613 33.837 32.500 -0.460 0.000 1.244 224 K HN -0.045 nan 8.250 nan 0.000 0.594 225 P HA 0.061 nan 4.420 nan 0.000 0.272 225 P C -0.134 177.358 177.300 0.320 0.000 1.240 225 P CA -0.079 63.181 63.100 0.266 0.000 0.791 225 P CB 0.425 32.300 31.700 0.292 0.000 0.978 226 T N 0.373 115.021 114.554 0.158 0.000 2.901 226 T HA 0.264 4.615 4.350 0.001 0.000 0.301 226 T C 0.160 174.746 174.700 -0.191 0.000 1.012 226 T CA -0.191 61.862 62.100 -0.079 0.000 1.135 226 T CB 0.141 68.885 68.868 -0.207 0.000 0.936 226 T HN 0.064 nan 8.240 nan 0.000 0.539 227 V N 4.142 123.679 119.914 -0.628 0.000 2.483 227 V HA 0.635 4.756 4.120 0.001 0.000 0.295 227 V C -0.760 174.855 176.094 -0.798 0.000 1.035 227 V CA -0.735 61.132 62.300 -0.721 0.000 0.896 227 V CB 0.892 31.855 31.823 -1.435 0.000 0.986 227 V HN 0.711 nan 8.190 nan 0.000 0.447 228 F N 0.332 120.119 119.950 -0.271 0.000 2.603 228 F HA 0.546 5.073 4.527 0.001 0.000 0.317 228 F C 0.558 176.299 175.800 -0.099 0.000 1.066 228 F CA -1.053 56.856 58.000 -0.152 0.000 0.941 228 F CB 1.532 40.475 39.000 -0.095 0.000 1.291 228 F HN 0.260 nan 8.300 nan 0.000 0.472 229 T N 1.476 116.106 114.554 0.127 0.000 2.814 229 T HA 0.192 4.542 4.350 0.001 0.000 0.297 229 T C 0.186 174.967 174.700 0.135 0.000 0.956 229 T CA -0.429 61.716 62.100 0.076 0.000 1.123 229 T CB 0.155 68.986 68.868 -0.061 0.000 0.902 229 T HN 0.507 nan 8.240 nan 0.000 0.528 230 R N 4.093 124.697 120.500 0.173 0.000 2.291 230 R HA 0.184 4.525 4.340 0.001 0.000 0.333 230 R C 0.994 177.435 176.300 0.234 0.000 1.082 230 R CA -0.259 55.933 56.100 0.153 0.000 0.948 230 R CB -0.155 30.202 30.300 0.096 0.000 1.009 230 R HN 0.505 nan 8.270 nan 0.000 0.460 231 V N 3.292 123.306 119.914 0.168 0.000 2.324 231 V HA -0.339 3.782 4.120 0.001 0.000 0.250 231 V C 2.344 178.545 176.094 0.179 0.000 1.060 231 V CA 2.396 64.804 62.300 0.181 0.000 1.042 231 V CB -0.621 31.237 31.823 0.058 0.000 0.650 231 V HN 0.974 nan 8.190 nan 0.000 0.450 232 S N 1.075 116.814 115.700 0.064 0.000 2.440 232 S HA -0.178 4.293 4.470 0.001 0.000 0.240 232 S C 1.879 176.479 174.600 0.000 0.000 1.014 232 S CA 1.432 59.638 58.200 0.010 0.000 0.980 232 S CB -0.504 62.684 63.200 -0.019 0.000 0.775 232 S HN 0.645 nan 8.310 nan 0.000 0.499 233 A N -0.508 122.297 122.820 -0.026 0.000 2.167 233 A HA 0.297 4.618 4.320 0.001 0.000 0.214 233 A C 1.201 178.514 177.584 -0.452 0.000 1.151 233 A CA 0.437 52.320 52.037 -0.257 0.000 0.735 233 A CB -0.489 18.266 19.000 -0.409 0.000 0.802 233 A HN 0.693 nan 8.150 nan 0.000 0.467 234 Y N -1.386 118.966 120.300 0.088 0.000 2.527 234 Y HA 0.257 4.807 4.550 0.001 0.000 0.247 234 Y C 1.641 177.657 175.900 0.194 0.000 1.138 234 Y CA -0.922 57.294 58.100 0.194 0.000 1.228 234 Y CB 0.281 38.893 38.460 0.252 0.000 1.252 234 Y HN 0.110 nan 8.280 nan 0.000 0.531 235 I N 0.298 120.979 120.570 0.184 0.000 2.185 235 I HA -0.375 3.796 4.170 0.001 0.000 0.246 235 I C 2.367 178.525 176.117 0.068 0.000 1.088 235 I CA 2.238 63.596 61.300 0.096 0.000 1.347 235 I CB -1.298 36.721 38.000 0.033 0.000 1.041 235 I HN 0.299 nan 8.210 nan 0.000 0.415 236 S N -0.341 115.408 115.700 0.081 0.000 2.383 236 S HA -0.232 4.239 4.470 0.001 0.000 0.227 236 S C 1.805 176.447 174.600 0.070 0.000 1.026 236 S CA 0.765 58.996 58.200 0.051 0.000 0.981 236 S CB -1.064 62.164 63.200 0.048 0.000 0.818 236 S HN 0.606 nan 8.310 nan 0.000 0.472 237 W N 2.678 123.994 121.300 0.026 0.000 2.335 237 W HA -0.009 4.651 4.660 0.001 0.000 0.311 237 W C 1.820 178.320 176.519 -0.032 0.000 1.213 237 W CA 1.119 58.476 57.345 0.021 0.000 1.274 237 W CB -0.548 29.008 29.460 0.159 0.000 1.148 237 W HN 0.195 nan 8.180 nan 0.000 0.498 238 I N 0.764 121.216 120.570 -0.196 0.000 2.118 238 I HA -0.419 3.752 4.170 0.001 0.000 0.241 238 I C 2.152 177.992 176.117 -0.463 0.000 1.070 238 I CA 2.285 63.342 61.300 -0.406 0.000 1.327 238 I CB -1.059 36.876 38.000 -0.107 0.000 1.034 238 I HN 0.137 nan 8.210 nan 0.000 0.405 239 N N 0.834 119.369 118.700 -0.274 0.000 2.069 239 N HA -0.211 4.529 4.740 0.001 0.000 0.191 239 N C 1.449 176.797 175.510 -0.269 0.000 1.031 239 N CA 1.979 54.890 53.050 -0.231 0.000 0.852 239 N CB -0.101 38.312 38.487 -0.124 0.000 1.018 239 N HN 0.423 nan 8.380 nan 0.000 0.423 240 N N -0.324 118.210 118.700 -0.277 0.000 2.171 240 N HA -0.061 4.680 4.740 0.001 0.000 0.184 240 N C 1.606 176.906 175.510 -0.349 0.000 1.021 240 N CA 0.721 53.621 53.050 -0.250 0.000 0.854 240 N CB -0.173 38.211 38.487 -0.171 0.000 0.994 240 N HN -0.049 nan 8.380 nan 0.000 0.426 241 V N 1.823 121.398 119.914 -0.566 0.000 2.252 241 V HA -0.243 3.878 4.120 0.001 0.000 0.249 241 V C 2.164 177.919 176.094 -0.566 0.000 1.056 241 V CA 1.537 63.476 62.300 -0.602 0.000 1.022 241 V CB -0.565 30.687 31.823 -0.951 0.000 0.641 241 V HN 0.343 nan 8.190 nan 0.000 0.445 242 I N 0.198 120.304 120.570 -0.774 0.000 2.286 242 I HA -0.243 3.928 4.170 0.001 0.000 0.248 242 I C 2.644 178.542 176.117 -0.364 0.000 1.115 242 I CA 1.543 62.316 61.300 -0.879 0.000 1.392 242 I CB -0.662 36.773 38.000 -0.941 0.000 1.065 242 I HN 0.338 nan 8.210 nan 0.000 0.418 243 A N 0.397 123.051 122.820 -0.276 0.000 1.972 243 A HA -0.177 4.144 4.320 0.001 0.000 0.219 243 A C 2.234 179.770 177.584 -0.080 0.000 1.169 243 A CA 2.012 53.963 52.037 -0.144 0.000 0.635 243 A CB -0.433 18.488 19.000 -0.132 0.000 0.810 243 A HN 0.521 nan 8.150 nan 0.000 0.446 244 S N -1.629 114.015 115.700 -0.093 0.000 2.593 244 S HA 0.328 4.798 4.470 0.001 0.000 0.236 244 S C 0.046 174.658 174.600 0.020 0.000 0.991 244 S CA -0.417 57.761 58.200 -0.036 0.000 0.963 244 S CB -0.371 62.798 63.200 -0.052 0.000 0.865 244 S HN 0.579 nan 8.310 nan 0.000 0.488 245 N N 0.000 118.753 118.700 0.088 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.185 53.050 0.225 0.000 0.885 245 N CB 0.000 38.677 38.487 0.317 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667