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 2aor_1_A DATA FIRST_RESID 9 DATA SEQUENCE MIPQTLEQLL SQAQSIAGLT FGELADELHI PVPIDLKRDK GWVGMLLERA DATA SEQUENCE LGATAGSKAE QDFSHLGVEL KTLPINAEGY PLETTFVSLA PLVQNSGVKW DATA SEQUENCE ENSHVRHKLS CVLWMPIEGS RHIPLRERHI GAPIFWKPTA EQERQLKQDW DATA SEQUENCE EELMDLIVLG KLDQITARIG EVMQLRPKGA NSRAVTKGIG KNGEIIDTLP DATA SEQUENCE LGFYLRKEFT AQILNAFLET 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.329 176.300 0.049 0.000 1.140 9 M CA 0.000 55.314 55.300 0.023 0.000 0.988 9 M CB 0.000 32.609 32.600 0.015 0.000 1.302 10 I N 5.520 126.123 120.570 0.054 0.000 2.379 10 I HA 0.291 4.479 4.170 0.030 0.000 0.290 10 I C -2.065 174.122 176.117 0.116 0.000 1.063 10 I CA -1.677 59.690 61.300 0.111 0.000 1.351 10 I CB 0.611 38.651 38.000 0.065 0.000 1.410 10 I HN 0.139 nan 8.210 nan 0.000 0.505 11 P HA 0.000 nan 4.420 nan 0.000 0.268 11 P C -0.462 176.960 177.300 0.204 0.000 1.204 11 P CA -0.132 63.021 63.100 0.088 0.000 0.768 11 P CB 1.037 32.715 31.700 -0.036 0.000 0.842 12 Q N 0.648 120.520 119.800 0.120 0.000 2.384 12 Q HA 0.138 4.496 4.340 0.030 0.000 0.207 12 Q C 0.340 176.418 176.000 0.130 0.000 0.904 12 Q CA 0.811 56.706 55.803 0.153 0.000 0.933 12 Q CB 0.338 29.107 28.738 0.050 0.000 1.077 12 Q HN 0.463 nan 8.270 nan 0.000 0.522 13 T N 0.611 115.185 114.554 0.033 0.000 2.907 13 T HA 0.256 4.624 4.350 0.030 0.000 0.292 13 T C 0.746 175.372 174.700 -0.122 0.000 1.043 13 T CA -0.575 61.504 62.100 -0.034 0.000 1.003 13 T CB 1.870 70.715 68.868 -0.039 0.000 1.084 13 T HN -0.054 nan 8.240 nan 0.000 0.483 14 L N 1.863 122.996 121.223 -0.151 0.000 2.141 14 L HA 0.123 4.481 4.340 0.030 0.000 0.209 14 L C 2.249 178.969 176.870 -0.250 0.000 1.094 14 L CA 1.888 56.585 54.840 -0.238 0.000 0.763 14 L CB -0.491 41.448 42.059 -0.201 0.000 0.908 14 L HN 0.834 nan 8.230 nan 0.000 0.437 15 E N -1.070 119.030 120.200 -0.167 0.000 2.106 15 E HA -0.246 4.122 4.350 0.030 0.000 0.192 15 E C 2.153 178.670 176.600 -0.138 0.000 0.984 15 E CA 1.184 57.497 56.400 -0.145 0.000 0.806 15 E CB -0.061 29.584 29.700 -0.092 0.000 0.750 15 E HN 0.646 nan 8.360 nan 0.000 0.458 16 Q N -0.105 119.623 119.800 -0.121 0.000 2.050 16 Q HA -0.172 4.186 4.340 0.030 0.000 0.202 16 Q C 2.302 178.217 176.000 -0.142 0.000 0.980 16 Q CA 1.368 57.110 55.803 -0.102 0.000 0.840 16 Q CB -0.145 28.551 28.738 -0.069 0.000 0.898 16 Q HN 0.292 nan 8.270 nan 0.000 0.424 17 L N 0.595 121.686 121.223 -0.220 0.000 2.017 17 L HA -0.182 4.176 4.340 0.030 0.000 0.208 17 L C 1.907 178.623 176.870 -0.255 0.000 1.073 17 L CA 1.694 56.354 54.840 -0.300 0.000 0.745 17 L CB -0.443 41.303 42.059 -0.523 0.000 0.894 17 L HN 0.200 nan 8.230 nan 0.000 0.432 18 L N -0.658 120.395 121.223 -0.283 0.000 2.093 18 L HA -0.161 4.197 4.340 0.030 0.000 0.208 18 L C 2.723 179.510 176.870 -0.139 0.000 1.085 18 L CA 1.383 56.075 54.840 -0.246 0.000 0.755 18 L CB -0.990 40.875 42.059 -0.323 0.000 0.904 18 L HN 0.540 nan 8.230 nan 0.000 0.435 19 S N -0.507 115.122 115.700 -0.118 0.000 2.383 19 S HA -0.253 4.235 4.470 0.030 0.000 0.227 19 S C 1.990 176.557 174.600 -0.054 0.000 1.026 19 S CA 1.152 59.310 58.200 -0.070 0.000 0.981 19 S CB -0.290 62.874 63.200 -0.061 0.000 0.818 19 S HN 0.343 nan 8.310 nan 0.000 0.472 20 Q N 1.894 121.653 119.800 -0.067 0.000 2.167 20 Q HA 0.189 4.547 4.340 0.030 0.000 0.202 20 Q C 2.080 178.058 176.000 -0.036 0.000 0.970 20 Q CA 1.782 57.557 55.803 -0.047 0.000 0.855 20 Q CB -0.964 27.743 28.738 -0.052 0.000 0.911 20 Q HN 0.680 nan 8.270 nan 0.000 0.438 21 A N 0.074 122.862 122.820 -0.054 0.000 1.872 21 A HA -0.199 4.139 4.320 0.030 0.000 0.214 21 A C 2.008 179.590 177.584 -0.003 0.000 1.187 21 A CA 1.440 53.459 52.037 -0.029 0.000 0.614 21 A CB -0.543 18.427 19.000 -0.050 0.000 0.826 21 A HN 0.545 nan 8.150 nan 0.000 0.442 22 Q N 0.255 120.049 119.800 -0.010 0.000 2.135 22 Q HA -0.171 4.187 4.340 0.030 0.000 0.204 22 Q C 2.363 178.376 176.000 0.022 0.000 0.981 22 Q CA 1.955 57.767 55.803 0.014 0.000 0.856 22 Q CB -0.355 28.387 28.738 0.006 0.000 0.902 22 Q HN 0.830 nan 8.270 nan 0.000 0.425 23 S N 0.786 116.492 115.700 0.010 0.000 2.453 23 S HA -0.079 4.409 4.470 0.030 0.000 0.231 23 S C 1.894 176.509 174.600 0.025 0.000 1.005 23 S CA 0.845 59.054 58.200 0.015 0.000 0.949 23 S CB -0.490 62.712 63.200 0.004 0.000 0.774 23 S HN 0.546 nan 8.310 nan 0.000 0.510 24 I N -0.609 119.977 120.570 0.027 0.000 3.728 24 I HA 0.463 4.651 4.170 0.030 0.000 0.307 24 I C 0.961 177.117 176.117 0.064 0.000 1.276 24 I CA -0.390 60.933 61.300 0.038 0.000 1.285 24 I CB -0.581 37.436 38.000 0.028 0.000 1.038 24 I HN 0.243 nan 8.210 nan 0.000 0.445 25 A N 1.931 124.791 122.820 0.067 0.000 2.520 25 A HA 0.458 4.796 4.320 0.030 0.000 0.245 25 A C 1.432 179.076 177.584 0.100 0.000 1.072 25 A CA 0.724 52.815 52.037 0.090 0.000 0.761 25 A CB -0.402 18.649 19.000 0.085 0.000 1.004 25 A HN 0.915 nan 8.150 nan 0.000 0.499 26 G N 1.250 110.130 108.800 0.134 0.000 2.232 26 G HA2 -0.185 3.793 3.960 0.030 0.000 0.226 26 G HA3 -0.185 3.793 3.960 0.030 0.000 0.226 26 G C 0.252 175.245 174.900 0.157 0.000 0.996 26 G CA 0.107 45.305 45.100 0.163 0.000 0.626 26 G HN 0.768 nan 8.290 nan 0.000 0.509 27 L N 1.888 123.173 121.223 0.103 0.000 2.464 27 L HA 0.536 4.894 4.340 0.030 0.000 0.264 27 L C 1.407 178.277 176.870 0.001 0.000 1.199 27 L CA 0.372 55.244 54.840 0.054 0.000 0.818 27 L CB 0.654 42.752 42.059 0.065 0.000 1.102 27 L HN 0.449 nan 8.230 nan 0.000 0.473 28 T N -3.139 111.368 114.554 -0.080 0.000 2.943 28 T HA 0.317 4.685 4.350 0.030 0.000 0.284 28 T C 1.111 175.900 174.700 0.149 0.000 1.015 28 T CA -0.685 61.311 62.100 -0.173 0.000 1.042 28 T CB 0.993 69.674 68.868 -0.313 0.000 1.055 28 T HN 0.256 nan 8.240 nan 0.000 0.500 29 F N 1.386 121.352 119.950 0.026 0.000 2.192 29 F HA 0.060 4.578 4.527 -0.014 0.000 0.301 29 F C 2.627 178.527 175.800 0.166 0.000 1.079 29 F CA 1.218 59.308 58.000 0.149 0.000 1.303 29 F CB -1.736 37.454 39.000 0.317 0.000 1.024 29 F HN 0.831 nan 8.300 nan 0.000 0.494 30 G N -0.368 108.590 108.800 0.264 0.000 2.421 30 G HA2 -0.227 3.750 3.960 0.030 0.000 0.216 30 G HA3 -0.227 3.750 3.960 0.030 0.000 0.216 30 G C 1.636 176.611 174.900 0.125 0.000 1.171 30 G CA 0.724 45.925 45.100 0.169 0.000 0.775 30 G HN 0.351 nan 8.290 nan 0.000 0.543 31 E N -0.447 119.803 120.200 0.084 0.000 2.051 31 E HA -0.105 4.263 4.350 0.030 0.000 0.192 31 E C 2.387 179.021 176.600 0.058 0.000 0.991 31 E CA 0.848 57.282 56.400 0.057 0.000 0.799 31 E CB -0.186 29.534 29.700 0.032 0.000 0.748 31 E HN 0.305 nan 8.360 nan 0.000 0.449 32 L N 0.679 121.947 121.223 0.075 0.000 2.056 32 L HA -0.059 4.299 4.340 0.030 0.000 0.207 32 L C 2.144 179.022 176.870 0.014 0.000 1.078 32 L CA 1.855 56.714 54.840 0.032 0.000 0.749 32 L CB -0.612 41.465 42.059 0.030 0.000 0.901 32 L HN 0.050 nan 8.230 nan 0.000 0.433 33 A N -0.940 121.936 122.820 0.092 0.000 1.933 33 A HA -0.212 4.126 4.320 0.030 0.000 0.218 33 A C 1.976 179.607 177.584 0.078 0.000 1.175 33 A CA 1.800 53.911 52.037 0.123 0.000 0.628 33 A CB -0.756 18.459 19.000 0.359 0.000 0.814 33 A HN 0.489 nan 8.150 nan 0.000 0.444 34 D N -0.149 120.299 120.400 0.080 0.000 2.092 34 D HA -0.142 4.516 4.640 0.030 0.000 0.193 34 D C 1.948 178.245 176.300 -0.005 0.000 0.994 34 D CA 1.555 55.597 54.000 0.070 0.000 0.828 34 D CB -0.427 40.416 40.800 0.072 0.000 0.963 34 D HN 0.629 nan 8.370 nan 0.000 0.450 35 E N -0.222 119.940 120.200 -0.063 0.000 2.118 35 E HA -0.116 4.252 4.350 0.030 0.000 0.195 35 E C 1.795 178.094 176.600 -0.501 0.000 0.992 35 E CA 0.537 56.836 56.400 -0.167 0.000 0.804 35 E CB -0.034 29.611 29.700 -0.091 0.000 0.741 35 E HN 0.289 nan 8.360 nan 0.000 0.458 36 L N 0.334 121.329 121.223 -0.380 0.000 2.611 36 L HA 0.066 4.423 4.340 0.030 0.000 0.229 36 L C -0.275 176.362 176.870 -0.388 0.000 1.137 36 L CA -0.143 54.447 54.840 -0.417 0.000 0.901 36 L CB -0.274 41.674 42.059 -0.184 0.000 1.098 36 L HN 0.191 nan 8.230 nan 0.000 0.456 37 H N -1.141 117.954 119.070 0.042 0.000 2.770 37 H HA -0.142 4.446 4.556 0.053 0.000 0.309 37 H C -0.003 175.364 175.328 0.066 0.000 1.206 37 H CA 0.567 56.645 56.048 0.049 0.000 1.147 37 H CB -2.167 27.616 29.762 0.034 0.000 1.422 37 H HN 0.336 nan 8.280 nan 0.000 0.420 38 I N 2.995 123.641 120.570 0.128 0.000 2.330 38 I HA 0.206 4.394 4.170 0.030 0.000 0.289 38 I C -1.658 174.609 176.117 0.251 0.000 1.001 38 I CA -1.697 59.706 61.300 0.171 0.000 1.193 38 I CB 1.852 39.922 38.000 0.117 0.000 1.345 38 I HN -0.128 nan 8.210 nan 0.000 0.461 39 P HA 0.079 nan 4.420 nan 0.000 0.271 39 P C -0.690 176.715 177.300 0.176 0.000 1.218 39 P CA -0.105 63.093 63.100 0.163 0.000 0.780 39 P CB 1.251 33.010 31.700 0.099 0.000 0.901 40 V N 5.109 125.025 119.914 0.004 0.000 2.398 40 V HA 0.285 4.423 4.120 0.030 0.000 0.286 40 V C -1.306 174.540 176.094 -0.414 0.000 1.026 40 V CA -1.524 60.571 62.300 -0.342 0.000 0.868 40 V CB 0.910 32.620 31.823 -0.187 0.000 0.982 40 V HN 0.656 nan 8.190 nan 0.000 0.443 41 P HA 0.336 nan 4.420 nan 0.000 0.275 41 P C 0.779 177.910 177.300 -0.282 0.000 1.266 41 P CA -0.379 62.485 63.100 -0.392 0.000 0.793 41 P CB 1.381 32.821 31.700 -0.433 0.000 1.074 42 I N -0.277 120.192 120.570 -0.169 0.000 2.353 42 I HA -0.112 4.076 4.170 0.030 0.000 0.248 42 I C 0.909 176.965 176.117 -0.102 0.000 1.119 42 I CA 1.800 63.032 61.300 -0.112 0.000 1.417 42 I CB -0.555 37.403 38.000 -0.070 0.000 1.078 42 I HN 0.526 nan 8.210 nan 0.000 0.421 43 D N -2.388 117.948 120.400 -0.108 0.000 2.768 43 D HA 0.215 4.873 4.640 0.030 0.000 0.327 43 D C -0.015 176.247 176.300 -0.063 0.000 1.302 43 D CA -0.646 53.315 54.000 -0.065 0.000 0.897 43 D CB 0.281 41.065 40.800 -0.027 0.000 1.420 43 D HN -0.150 nan 8.370 nan 0.000 0.494 44 L N -0.042 121.180 121.223 -0.002 0.000 2.592 44 L HA 0.216 4.574 4.340 0.030 0.000 0.227 44 L C 1.862 178.749 176.870 0.028 0.000 1.127 44 L CA -0.187 54.672 54.840 0.031 0.000 0.884 44 L CB -0.326 41.788 42.059 0.091 0.000 1.065 44 L HN 0.280 nan 8.230 nan 0.000 0.457 45 K N 1.126 121.533 120.400 0.012 0.000 2.089 45 K HA -0.147 4.191 4.320 0.030 0.000 0.210 45 K C 1.018 177.625 176.600 0.012 0.000 1.048 45 K CA 1.406 57.701 56.287 0.012 0.000 0.926 45 K CB -0.065 32.437 32.500 0.004 0.000 0.714 45 K HN 0.340 nan 8.250 nan 0.000 0.448 46 R N 0.431 120.933 120.500 0.004 0.000 2.748 46 R HA 0.125 4.483 4.340 0.030 0.000 0.395 46 R C -0.640 175.670 176.300 0.017 0.000 1.128 46 R CA 0.016 56.120 56.100 0.007 0.000 1.042 46 R CB 0.678 30.977 30.300 -0.002 0.000 1.392 46 R HN 0.068 nan 8.270 nan 0.000 0.582 47 D N 0.239 120.661 120.400 0.036 0.000 3.629 47 D HA 0.038 4.696 4.640 0.030 0.000 0.306 47 D C 0.455 176.830 176.300 0.124 0.000 1.431 47 D CA -0.030 54.020 54.000 0.083 0.000 0.748 47 D CB 0.710 41.537 40.800 0.044 0.000 1.315 47 D HN 0.014 nan 8.370 nan 0.000 0.667 48 K N -0.084 120.368 120.400 0.087 0.000 2.160 48 K HA -0.101 4.237 4.320 0.030 0.000 0.206 48 K C 1.713 178.378 176.600 0.108 0.000 1.047 48 K CA 1.319 57.659 56.287 0.089 0.000 0.930 48 K CB 0.195 32.730 32.500 0.058 0.000 0.720 48 K HN 0.090 nan 8.250 nan 0.000 0.450 49 G N -0.566 108.298 108.800 0.106 0.000 3.233 49 G HA2 -0.101 3.877 3.960 0.030 0.000 0.234 49 G HA3 -0.101 3.877 3.960 0.030 0.000 0.234 49 G C 0.739 175.692 174.900 0.088 0.000 1.137 49 G CA -0.522 44.627 45.100 0.082 0.000 0.763 49 G HN 0.315 nan 8.290 nan 0.000 0.549 50 W N 0.983 122.264 121.300 -0.032 0.000 2.321 50 W HA -0.209 4.466 4.660 0.026 0.000 0.306 50 W C 2.071 178.522 176.519 -0.113 0.000 1.217 50 W CA 1.996 59.308 57.345 -0.054 0.000 1.257 50 W CB -0.042 29.397 29.460 -0.036 0.000 1.145 50 W HN 0.041 nan 8.180 nan 0.000 0.509 51 V N 0.642 120.553 119.914 -0.003 0.000 2.358 51 V HA -0.177 3.961 4.120 0.030 0.000 0.246 51 V C 2.438 178.334 176.094 -0.330 0.000 1.047 51 V CA 1.989 64.085 62.300 -0.339 0.000 1.035 51 V CB -1.741 29.934 31.823 -0.245 0.000 0.658 51 V HN 0.393 nan 8.190 nan 0.000 0.452 52 G N -0.468 108.238 108.800 -0.156 0.000 2.418 52 G HA2 -0.257 3.721 3.960 0.030 0.000 0.217 52 G HA3 -0.257 3.721 3.960 0.030 0.000 0.217 52 G C 1.622 176.419 174.900 -0.172 0.000 1.158 52 G CA 1.028 46.059 45.100 -0.114 0.000 0.771 52 G HN 0.447 nan 8.290 nan 0.000 0.545 53 M N -0.402 119.068 119.600 -0.217 0.000 2.319 53 M HA 0.142 4.640 4.480 0.030 0.000 0.265 53 M C 2.310 178.399 176.300 -0.352 0.000 1.068 53 M CA 0.509 55.666 55.300 -0.238 0.000 1.118 53 M CB -0.109 32.375 32.600 -0.194 0.000 1.395 53 M HN 0.260 nan 8.290 nan 0.000 0.435 54 L N 0.399 121.285 121.223 -0.562 0.000 2.027 54 L HA -0.142 4.216 4.340 0.030 0.000 0.206 54 L C 2.010 178.661 176.870 -0.366 0.000 1.074 54 L CA 1.703 56.160 54.840 -0.640 0.000 0.745 54 L CB -0.481 40.961 42.059 -1.028 0.000 0.898 54 L HN 0.209 nan 8.230 nan 0.000 0.433 55 L N -0.395 120.651 121.223 -0.296 0.000 2.093 55 L HA -0.164 4.194 4.340 0.030 0.000 0.208 55 L C 2.534 179.349 176.870 -0.092 0.000 1.085 55 L CA 1.578 56.323 54.840 -0.159 0.000 0.755 55 L CB -1.210 40.784 42.059 -0.109 0.000 0.904 55 L HN 0.459 nan 8.230 nan 0.000 0.435 56 E N -0.438 119.695 120.200 -0.111 0.000 2.058 56 E HA -0.215 4.153 4.350 0.030 0.000 0.194 56 E C 2.291 178.851 176.600 -0.067 0.000 0.997 56 E CA 0.949 57.300 56.400 -0.081 0.000 0.801 56 E CB 0.001 29.629 29.700 -0.120 0.000 0.746 56 E HN 0.427 nan 8.360 nan 0.000 0.450 57 R N 0.289 120.724 120.500 -0.107 0.000 2.073 57 R HA -0.086 4.272 4.340 0.030 0.000 0.234 57 R C 2.360 178.626 176.300 -0.058 0.000 1.134 57 R CA 1.148 57.196 56.100 -0.088 0.000 0.952 57 R CB -0.379 29.848 30.300 -0.122 0.000 0.850 57 R HN 0.112 nan 8.270 nan 0.000 0.433 58 A N 0.953 123.729 122.820 -0.072 0.000 2.015 58 A HA -0.055 4.283 4.320 0.030 0.000 0.219 58 A C 1.954 179.539 177.584 0.002 0.000 1.163 58 A CA 1.023 53.032 52.037 -0.046 0.000 0.646 58 A CB -0.205 18.758 19.000 -0.062 0.000 0.806 58 A HN 0.187 nan 8.150 nan 0.000 0.448 59 L N -1.710 119.540 121.223 0.045 0.000 2.640 59 L HA 0.275 4.633 4.340 0.030 0.000 0.230 59 L C 1.489 178.507 176.870 0.246 0.000 1.123 59 L CA 0.469 55.385 54.840 0.127 0.000 0.900 59 L CB 0.101 42.272 42.059 0.186 0.000 1.146 59 L HN 0.541 nan 8.230 nan 0.000 0.484 60 G N 0.479 109.377 108.800 0.162 0.000 2.141 60 G HA2 -0.245 3.733 3.960 0.030 0.000 0.242 60 G HA3 -0.245 3.733 3.960 0.030 0.000 0.242 60 G C 0.347 175.327 174.900 0.133 0.000 0.982 60 G CA 0.048 45.257 45.100 0.181 0.000 0.662 60 G HN 0.464 nan 8.290 nan 0.000 0.527 61 A N -0.043 122.758 122.820 -0.032 0.000 2.322 61 A HA 0.737 5.075 4.320 0.030 0.000 0.269 61 A C 0.710 178.182 177.584 -0.188 0.000 1.094 61 A CA 0.788 52.614 52.037 -0.352 0.000 0.807 61 A CB 0.502 19.225 19.000 -0.462 0.000 1.047 61 A HN 0.758 nan 8.150 nan 0.000 0.487 62 T N 2.216 116.652 114.554 -0.197 0.000 2.749 62 T HA 0.470 4.838 4.350 0.030 0.000 0.295 62 T C 0.565 175.199 174.700 -0.111 0.000 0.936 62 T CA 0.407 62.435 62.100 -0.121 0.000 1.060 62 T CB 0.758 69.565 68.868 -0.101 0.000 0.904 62 T HN 0.995 nan 8.240 nan 0.000 0.500 63 A N 2.670 125.439 122.820 -0.084 0.000 2.520 63 A HA 0.517 4.855 4.320 0.030 0.000 0.245 63 A C 1.615 179.164 177.584 -0.058 0.000 1.072 63 A CA 0.224 52.218 52.037 -0.073 0.000 0.761 63 A CB -0.780 18.184 19.000 -0.060 0.000 1.004 63 A HN 1.540 nan 8.150 nan 0.000 0.499 64 G N 1.534 110.301 108.800 -0.054 0.000 2.184 64 G HA2 -0.237 3.741 3.960 0.030 0.000 0.264 64 G HA3 -0.237 3.741 3.960 0.030 0.000 0.264 64 G C 0.732 175.606 174.900 -0.044 0.000 0.975 64 G CA 0.800 45.876 45.100 -0.040 0.000 0.642 64 G HN 1.809 nan 8.290 nan 0.000 0.536 65 S N 0.015 115.678 115.700 -0.061 0.000 2.558 65 S HA 0.413 4.901 4.470 0.030 0.000 0.288 65 S C 1.321 175.889 174.600 -0.053 0.000 1.318 65 S CA 0.568 58.730 58.200 -0.062 0.000 1.056 65 S CB 0.517 63.663 63.200 -0.090 0.000 0.853 65 S HN 0.265 nan 8.310 nan 0.000 0.505 66 K N 2.582 122.956 120.400 -0.043 0.000 2.399 66 K HA 0.277 4.615 4.320 0.030 0.000 0.204 66 K C 0.638 177.214 176.600 -0.040 0.000 1.023 66 K CA 0.006 56.271 56.287 -0.037 0.000 1.127 66 K CB -0.078 32.406 32.500 -0.027 0.000 0.856 66 K HN 0.640 nan 8.250 nan 0.000 0.514 67 A N 1.374 124.166 122.820 -0.046 0.000 2.492 67 A HA -0.042 4.296 4.320 0.030 0.000 0.236 67 A C 1.449 179.010 177.584 -0.038 0.000 1.078 67 A CA 0.091 52.104 52.037 -0.040 0.000 0.773 67 A CB 0.294 19.265 19.000 -0.049 0.000 1.023 67 A HN 0.241 nan 8.150 nan 0.000 0.504 68 E N -0.051 120.138 120.200 -0.018 0.000 2.160 68 E HA -0.150 4.218 4.350 0.030 0.000 0.195 68 E C 0.384 176.970 176.600 -0.023 0.000 0.991 68 E CA 1.888 58.290 56.400 0.004 0.000 0.810 68 E CB -0.004 29.708 29.700 0.020 0.000 0.742 68 E HN 0.719 nan 8.360 nan 0.000 0.466 69 Q N -1.296 118.479 119.800 -0.043 0.000 2.416 69 Q HA 0.213 4.571 4.340 0.030 0.000 0.281 69 Q C -0.270 175.676 176.000 -0.091 0.000 1.067 69 Q CA -0.529 55.244 55.803 -0.051 0.000 0.809 69 Q CB 1.758 30.478 28.738 -0.029 0.000 1.418 69 Q HN -0.078 nan 8.270 nan 0.000 0.411 70 D N 0.533 120.848 120.400 -0.141 0.000 2.149 70 D HA -0.108 4.550 4.640 0.030 0.000 0.198 70 D C -0.170 175.778 176.300 -0.586 0.000 0.990 70 D CA 1.715 55.488 54.000 -0.378 0.000 0.839 70 D CB 0.204 40.738 40.800 -0.443 0.000 0.948 70 D HN 0.334 nan 8.370 nan 0.000 0.460 71 F N 0.293 120.230 119.950 -0.020 0.000 2.453 71 F HA 0.228 4.769 4.527 0.022 0.000 0.358 71 F C 1.275 177.038 175.800 -0.062 0.000 1.129 71 F CA -0.492 57.493 58.000 -0.025 0.000 1.200 71 F CB 1.376 40.292 39.000 -0.139 0.000 1.431 71 F HN -0.329 nan 8.300 nan 0.000 0.503 72 S N -0.144 115.642 115.700 0.144 0.000 2.419 72 S HA -0.201 4.287 4.470 0.030 0.000 0.233 72 S C 2.122 176.783 174.600 0.101 0.000 1.016 72 S CA 1.363 59.614 58.200 0.084 0.000 0.974 72 S CB -0.450 62.785 63.200 0.058 0.000 0.786 72 S HN 0.696 nan 8.310 nan 0.000 0.492 73 H N 0.206 119.307 119.070 0.053 0.000 2.555 73 H HA 0.234 4.807 4.556 0.028 0.000 0.269 73 H C 1.303 176.654 175.328 0.037 0.000 0.988 73 H CA 0.510 56.579 56.048 0.035 0.000 1.178 73 H CB -0.288 29.497 29.762 0.038 0.000 1.373 73 H HN 0.380 nan 8.280 nan 0.000 0.588 74 L N -0.595 120.432 121.223 -0.327 0.000 2.781 74 L HA 0.314 4.672 4.340 0.030 0.000 0.245 74 L C 1.272 178.088 176.870 -0.090 0.000 1.118 74 L CA 0.299 54.992 54.840 -0.245 0.000 0.918 74 L CB 0.633 42.471 42.059 -0.369 0.000 1.246 74 L HN 0.417 nan 8.230 nan 0.000 0.526 75 G N 1.631 110.398 108.800 -0.055 0.000 2.225 75 G HA2 -0.216 3.762 3.960 0.030 0.000 0.264 75 G HA3 -0.216 3.762 3.960 0.030 0.000 0.264 75 G C -0.209 174.685 174.900 -0.010 0.000 1.060 75 G CA 0.194 45.269 45.100 -0.041 0.000 0.833 75 G HN 0.108 nan 8.290 nan 0.000 0.498 76 V N -0.251 119.696 119.914 0.057 0.000 2.540 76 V HA 0.690 4.828 4.120 0.030 0.000 0.302 76 V C 0.032 176.227 176.094 0.169 0.000 1.035 76 V CA -0.790 61.581 62.300 0.117 0.000 0.873 76 V CB 1.980 33.895 31.823 0.155 0.000 0.992 76 V HN 0.469 nan 8.190 nan 0.000 0.428 77 E N 3.626 123.863 120.200 0.062 0.000 2.166 77 E HA 0.587 4.955 4.350 0.030 0.000 0.275 77 E C -1.301 175.295 176.600 -0.007 0.000 0.941 77 E CA -0.533 55.870 56.400 0.005 0.000 0.784 77 E CB 1.730 31.378 29.700 -0.088 0.000 1.115 77 E HN 0.542 nan 8.360 nan 0.000 0.399 78 L N 4.172 125.411 121.223 0.026 0.000 2.295 78 L HA 0.570 4.928 4.340 0.030 0.000 0.285 78 L C -1.225 175.598 176.870 -0.078 0.000 1.035 78 L CA -0.052 54.803 54.840 0.024 0.000 0.806 78 L CB 0.741 42.891 42.059 0.151 0.000 1.214 78 L HN 0.543 nan 8.230 nan 0.000 0.426 79 K N 3.094 123.421 120.400 -0.122 0.000 2.513 79 K HA 0.429 4.767 4.320 0.030 0.000 0.251 79 K C -0.905 175.746 176.600 0.086 0.000 0.939 79 K CA -0.675 55.567 56.287 -0.075 0.000 0.793 79 K CB 1.997 34.345 32.500 -0.253 0.000 1.241 79 K HN 0.755 nan 8.250 nan 0.000 0.431 80 T N -0.387 114.235 114.554 0.113 0.000 2.913 80 T HA 0.527 4.895 4.350 0.030 0.000 0.287 80 T C -0.278 174.559 174.700 0.228 0.000 1.008 80 T CA -0.783 61.404 62.100 0.146 0.000 1.067 80 T CB 0.910 69.822 68.868 0.073 0.000 0.996 80 T HN 0.349 nan 8.240 nan 0.000 0.513 81 L N 3.332 124.679 121.223 0.206 0.000 2.471 81 L HA 0.477 4.835 4.340 0.030 0.000 0.263 81 L C -2.727 174.202 176.870 0.100 0.000 0.985 81 L CA -2.227 52.706 54.840 0.156 0.000 0.868 81 L CB 1.860 43.972 42.059 0.088 0.000 1.203 81 L HN 0.487 nan 8.230 nan 0.000 0.429 82 P HA 0.226 nan 4.420 nan 0.000 0.271 82 P C -0.736 176.602 177.300 0.064 0.000 1.226 82 P CA 0.060 63.226 63.100 0.111 0.000 0.765 82 P CB 0.804 32.578 31.700 0.125 0.000 0.835 83 I N 0.514 121.124 120.570 0.067 0.000 2.569 83 I HA 0.537 4.724 4.170 0.030 0.000 0.296 83 I C 0.011 176.169 176.117 0.068 0.000 1.028 83 I CA -1.329 59.997 61.300 0.043 0.000 1.082 83 I CB 1.998 40.011 38.000 0.022 0.000 1.264 83 I HN 0.150 nan 8.210 nan 0.000 0.429 84 N N 4.403 123.159 118.700 0.093 0.000 2.405 84 N HA 0.337 5.095 4.740 0.030 0.000 0.269 84 N C 0.962 176.526 175.510 0.090 0.000 1.249 84 N CA -0.062 53.048 53.050 0.099 0.000 0.974 84 N CB 0.642 39.209 38.487 0.133 0.000 1.204 84 N HN 0.824 nan 8.380 nan 0.000 0.565 85 A N -0.739 122.143 122.820 0.103 0.000 2.084 85 A HA -0.176 4.162 4.320 0.030 0.000 0.221 85 A C 1.068 178.698 177.584 0.077 0.000 1.161 85 A CA 1.584 53.682 52.037 0.103 0.000 0.653 85 A CB -0.730 18.368 19.000 0.163 0.000 0.802 85 A HN 0.786 nan 8.150 nan 0.000 0.457 86 E N -1.783 118.468 120.200 0.085 0.000 2.476 86 E HA 0.384 4.752 4.350 0.030 0.000 0.196 86 E C 0.972 177.626 176.600 0.090 0.000 1.029 86 E CA 0.562 57.007 56.400 0.075 0.000 0.896 86 E CB 0.218 29.957 29.700 0.065 0.000 1.012 86 E HN 0.666 nan 8.360 nan 0.000 0.475 87 G N 0.490 109.344 108.800 0.090 0.000 2.141 87 G HA2 -0.336 3.642 3.960 0.030 0.000 0.242 87 G HA3 -0.336 3.642 3.960 0.030 0.000 0.242 87 G C -0.396 174.550 174.900 0.078 0.000 0.982 87 G CA -0.003 45.139 45.100 0.070 0.000 0.662 87 G HN 0.346 nan 8.290 nan 0.000 0.527 88 Y N 1.129 121.428 120.300 -0.002 0.000 2.361 88 Y HA 0.580 5.148 4.550 0.030 0.000 0.332 88 Y C -2.152 173.742 175.900 -0.009 0.000 1.101 88 Y CA -2.355 55.738 58.100 -0.012 0.000 1.137 88 Y CB 1.714 40.172 38.460 -0.003 0.000 1.207 88 Y HN 0.010 nan 8.280 nan 0.000 0.463 89 P HA 0.021 nan 4.420 nan 0.000 0.264 89 P C 0.214 177.529 177.300 0.025 0.000 1.193 89 P CA 0.684 63.624 63.100 -0.266 0.000 0.763 89 P CB 0.618 32.064 31.700 -0.423 0.000 0.810 90 L N 1.477 122.742 121.223 0.070 0.000 2.307 90 L HA 0.083 4.441 4.340 0.030 0.000 0.211 90 L C 1.091 178.027 176.870 0.109 0.000 1.099 90 L CA 1.088 55.999 54.840 0.119 0.000 0.816 90 L CB 0.080 42.200 42.059 0.101 0.000 0.952 90 L HN 0.403 nan 8.230 nan 0.000 0.455 91 E N -0.954 119.302 120.200 0.094 0.000 2.446 91 E HA 0.292 4.660 4.350 0.030 0.000 0.276 91 E C -0.586 176.083 176.600 0.114 0.000 0.969 91 E CA -0.349 56.114 56.400 0.106 0.000 0.800 91 E CB 1.640 31.413 29.700 0.121 0.000 1.341 91 E HN -0.079 nan 8.360 nan 0.000 0.460 92 T N -1.467 113.173 114.554 0.144 0.000 2.788 92 T HA 0.388 4.756 4.350 0.030 0.000 0.287 92 T C 0.250 175.121 174.700 0.285 0.000 1.007 92 T CA -0.376 61.841 62.100 0.196 0.000 1.005 92 T CB 0.506 69.504 68.868 0.216 0.000 1.012 92 T HN 0.216 nan 8.240 nan 0.000 0.530 93 T N 2.103 116.850 114.554 0.322 0.000 2.770 93 T HA 0.406 4.774 4.350 0.030 0.000 0.283 93 T C -0.695 174.199 174.700 0.325 0.000 0.988 93 T CA -0.461 61.840 62.100 0.335 0.000 0.957 93 T CB 0.291 69.366 68.868 0.345 0.000 0.930 93 T HN 0.549 nan 8.240 nan 0.000 0.443 94 F N 4.636 124.653 119.950 0.112 0.000 2.495 94 F HA 0.345 4.888 4.527 0.027 0.000 0.365 94 F C 0.653 176.382 175.800 -0.118 0.000 1.090 94 F CA -0.249 57.599 58.000 -0.254 0.000 1.235 94 F CB 0.416 39.281 39.000 -0.225 0.000 1.119 94 F HN 0.344 nan 8.300 nan 0.000 0.562 95 V N 3.262 122.594 119.914 -0.970 0.000 2.602 95 V HA 0.223 4.361 4.120 0.030 0.000 0.235 95 V C 0.278 175.763 176.094 -1.015 0.000 1.087 95 V CA 1.092 62.979 62.300 -0.688 0.000 1.117 95 V CB -0.071 31.601 31.823 -0.252 0.000 0.820 95 V HN 0.882 nan 8.190 nan 0.000 0.490 96 S N -1.537 113.570 115.700 -0.988 0.000 2.595 96 S HA 0.522 5.010 4.470 0.030 0.000 0.270 96 S C -1.237 173.357 174.600 -0.009 0.000 1.145 96 S CA -0.753 57.145 58.200 -0.503 0.000 0.825 96 S CB 1.189 64.309 63.200 -0.132 0.000 1.107 96 S HN 0.118 nan 8.310 nan 0.000 0.461 97 L N 1.627 122.965 121.223 0.192 0.000 2.416 97 L HA 0.511 4.869 4.340 0.030 0.000 0.272 97 L C 0.858 177.844 176.870 0.193 0.000 1.161 97 L CA -0.288 54.679 54.840 0.212 0.000 0.845 97 L CB 0.630 42.779 42.059 0.149 0.000 1.119 97 L HN 0.981 nan 8.230 nan 0.000 0.464 98 A N 6.667 129.518 122.820 0.051 0.000 2.409 98 A HA 0.418 4.756 4.320 0.030 0.000 0.267 98 A C -2.108 175.534 177.584 0.096 0.000 1.127 98 A CA -1.247 50.800 52.037 0.017 0.000 0.795 98 A CB -0.254 18.480 19.000 -0.443 0.000 1.061 98 A HN 0.461 nan 8.150 nan 0.000 0.502 99 P HA 0.119 nan 4.420 nan 0.000 0.275 99 P C 0.321 177.668 177.300 0.078 0.000 1.276 99 P CA 0.064 63.257 63.100 0.155 0.000 0.782 99 P CB 0.662 32.498 31.700 0.227 0.000 0.851 100 L N 3.144 124.392 121.223 0.042 0.000 2.418 100 L HA 0.059 4.417 4.340 0.030 0.000 0.218 100 L C 1.333 178.214 176.870 0.018 0.000 1.125 100 L CA 0.499 55.346 54.840 0.012 0.000 0.835 100 L CB -0.100 41.958 42.059 -0.001 0.000 0.953 100 L HN 0.250 nan 8.230 nan 0.000 0.454 101 V N -4.708 115.226 119.914 0.033 0.000 3.158 101 V HA 0.413 4.551 4.120 0.030 0.000 0.311 101 V C -0.159 175.962 176.094 0.045 0.000 1.181 101 V CA -0.923 61.395 62.300 0.031 0.000 1.054 101 V CB 1.574 33.412 31.823 0.026 0.000 1.085 101 V HN 0.222 nan 8.190 nan 0.000 0.446 102 Q N 1.031 120.854 119.800 0.039 0.000 2.453 102 Q HA -0.219 4.139 4.340 0.030 0.000 0.294 102 Q C 0.132 176.166 176.000 0.057 0.000 1.295 102 Q CA 1.100 56.931 55.803 0.045 0.000 0.853 102 Q CB -1.425 27.343 28.738 0.051 0.000 1.193 102 Q HN 1.097 nan 8.270 nan 0.000 0.461 103 N N -2.469 116.261 118.700 0.050 0.000 2.275 103 N HA 0.112 4.869 4.740 0.030 0.000 0.236 103 N C 0.742 176.282 175.510 0.050 0.000 1.154 103 N CA 0.336 53.422 53.050 0.060 0.000 0.866 103 N CB 0.341 38.855 38.487 0.045 0.000 1.093 103 N HN 0.278 nan 8.380 nan 0.000 0.515 104 S N 0.449 116.174 115.700 0.042 0.000 2.100 104 S HA -0.254 4.234 4.470 0.030 0.000 0.516 104 S C 1.416 176.043 174.600 0.045 0.000 0.932 104 S CA 1.316 59.538 58.200 0.037 0.000 3.200 104 S CB -1.407 61.813 63.200 0.034 0.000 2.242 104 S HN 0.454 nan 8.310 nan 0.000 0.513 105 G N 1.943 110.774 108.800 0.053 0.000 4.486 105 G HA2 0.503 4.481 3.960 0.030 0.000 0.306 105 G HA3 0.503 4.481 3.960 0.030 0.000 0.306 105 G C 0.044 175.001 174.900 0.096 0.000 1.331 105 G CA -0.088 45.051 45.100 0.065 0.000 1.113 105 G HN 1.132 nan 8.290 nan 0.000 0.594 106 V N -1.794 118.198 119.914 0.130 0.000 2.673 106 V HA 0.497 4.635 4.120 0.030 0.000 0.303 106 V C -0.060 176.230 176.094 0.327 0.000 1.046 106 V CA -0.799 61.621 62.300 0.201 0.000 1.126 106 V CB 0.915 32.895 31.823 0.261 0.000 0.934 106 V HN 0.058 nan 8.190 nan 0.000 0.487 107 K N 4.202 124.717 120.400 0.192 0.000 2.185 107 K HA 0.354 4.691 4.320 0.030 0.000 0.240 107 K C 0.439 176.918 176.600 -0.201 0.000 0.983 107 K CA -0.445 55.923 56.287 0.135 0.000 0.873 107 K CB 1.152 33.672 32.500 0.034 0.000 1.118 107 K HN 0.927 nan 8.250 nan 0.000 0.441 108 W N 1.793 122.800 121.300 -0.488 0.000 2.358 108 W HA -0.195 4.483 4.660 0.029 0.000 0.303 108 W C 0.540 176.652 176.519 -0.679 0.000 1.208 108 W CA 1.596 58.349 57.345 -0.987 0.000 1.274 108 W CB 0.306 29.451 29.460 -0.526 0.000 1.138 108 W HN 0.683 nan 8.180 nan 0.000 0.515 109 E N 0.362 120.251 120.200 -0.518 0.000 2.130 109 E HA -0.267 4.101 4.350 0.030 0.000 0.196 109 E C 1.733 178.008 176.600 -0.541 0.000 0.998 109 E CA 1.664 57.757 56.400 -0.511 0.000 0.806 109 E CB -0.802 28.781 29.700 -0.196 0.000 0.738 109 E HN 0.350 nan 8.360 nan 0.000 0.459 110 N N 0.431 118.827 118.700 -0.506 0.000 2.230 110 N HA -0.007 4.751 4.740 0.030 0.000 0.202 110 N C -0.409 174.586 175.510 -0.859 0.000 1.119 110 N CA 0.038 52.810 53.050 -0.463 0.000 0.851 110 N CB 0.352 38.706 38.487 -0.221 0.000 0.990 110 N HN 0.105 nan 8.380 nan 0.000 0.497 111 S N -0.260 114.810 115.700 -1.050 0.000 2.579 111 S HA 0.063 4.551 4.470 0.030 0.000 0.275 111 S C 1.192 175.162 174.600 -1.051 0.000 1.345 111 S CA -0.376 57.225 58.200 -0.999 0.000 1.031 111 S CB 0.660 63.094 63.200 -1.276 0.000 0.892 111 S HN 0.214 nan 8.310 nan 0.000 0.529 112 H N 1.832 120.626 119.070 -0.460 0.000 2.353 112 H HA -0.058 4.516 4.556 0.030 0.000 0.300 112 H C 2.152 177.295 175.328 -0.309 0.000 1.090 112 H CA 1.598 57.478 56.048 -0.280 0.000 1.327 112 H CB -0.712 29.015 29.762 -0.057 0.000 1.383 112 H HN 0.487 nan 8.280 nan 0.000 0.508 113 V N 1.187 120.967 119.914 -0.224 0.000 2.255 113 V HA -0.281 3.857 4.120 0.030 0.000 0.247 113 V C 2.776 178.644 176.094 -0.376 0.000 1.051 113 V CA 2.095 64.240 62.300 -0.258 0.000 1.018 113 V CB -0.514 31.142 31.823 -0.277 0.000 0.641 113 V HN 0.315 nan 8.190 nan 0.000 0.445 114 R N -0.878 119.112 120.500 -0.849 0.000 2.083 114 R HA -0.191 4.167 4.340 0.030 0.000 0.237 114 R C 2.350 178.407 176.300 -0.404 0.000 1.137 114 R CA 2.184 57.726 56.100 -0.929 0.000 0.951 114 R CB -0.436 28.854 30.300 -1.683 0.000 0.851 114 R HN 0.699 nan 8.270 nan 0.000 0.434 115 H N -0.426 118.399 119.070 -0.408 0.000 2.352 115 H HA -0.127 4.447 4.556 0.029 0.000 0.299 115 H C 2.018 177.242 175.328 -0.175 0.000 1.097 115 H CA 1.645 57.542 56.048 -0.252 0.000 1.311 115 H CB 0.139 29.791 29.762 -0.182 0.000 1.377 115 H HN 0.209 nan 8.280 nan 0.000 0.504 116 K N 0.423 120.809 120.400 -0.023 0.000 2.228 116 K HA 0.004 4.342 4.320 0.030 0.000 0.202 116 K C 1.405 177.978 176.600 -0.046 0.000 1.051 116 K CA 0.601 56.858 56.287 -0.050 0.000 0.960 116 K CB 0.357 32.811 32.500 -0.076 0.000 0.743 116 K HN 0.257 nan 8.250 nan 0.000 0.458 117 L N 0.681 121.894 121.223 -0.016 0.000 2.640 117 L HA 0.061 4.419 4.340 0.030 0.000 0.230 117 L C 1.877 178.750 176.870 0.005 0.000 1.123 117 L CA -0.045 54.868 54.840 0.122 0.000 0.900 117 L CB 0.132 42.351 42.059 0.266 0.000 1.146 117 L HN 0.151 nan 8.230 nan 0.000 0.484 118 S N -1.137 114.501 115.700 -0.104 0.000 2.383 118 S HA -0.126 4.362 4.470 0.030 0.000 0.227 118 S C 0.825 175.260 174.600 -0.275 0.000 1.026 118 S CA 0.058 58.145 58.200 -0.189 0.000 0.981 118 S CB -0.205 62.900 63.200 -0.160 0.000 0.818 118 S HN 0.422 nan 8.310 nan 0.000 0.472 119 C N 1.789 120.957 119.300 -0.221 0.000 2.620 119 C HA 0.729 5.207 4.460 0.030 0.000 0.356 119 C C -0.992 173.872 174.990 -0.210 0.000 1.082 119 C CA -0.578 58.259 59.018 -0.302 0.000 1.293 119 C CB 0.391 27.959 27.740 -0.287 0.000 1.836 119 C HN 0.371 nan 8.230 nan 0.000 0.453 120 V N 6.569 126.374 119.914 -0.181 0.000 2.495 120 V HA 0.503 4.641 4.120 0.030 0.000 0.298 120 V C -0.291 175.681 176.094 -0.204 0.000 1.031 120 V CA -0.591 61.562 62.300 -0.247 0.000 0.871 120 V CB 1.666 33.179 31.823 -0.517 0.000 0.988 120 V HN 0.734 nan 8.190 nan 0.000 0.432 121 L N 5.450 126.617 121.223 -0.093 0.000 2.270 121 L HA 0.525 4.883 4.340 0.030 0.000 0.286 121 L C -0.869 175.982 176.870 -0.031 0.000 1.059 121 L CA -0.236 54.674 54.840 0.118 0.000 0.839 121 L CB 0.135 42.294 42.059 0.166 0.000 1.221 121 L HN 0.632 nan 8.230 nan 0.000 0.431 122 W N 6.381 127.725 121.300 0.073 0.000 2.287 122 W HA 0.453 5.128 4.660 0.023 0.000 0.313 122 W C 0.077 176.583 176.519 -0.022 0.000 1.267 122 W CA -0.739 56.601 57.345 -0.009 0.000 1.201 122 W CB 0.947 30.344 29.460 -0.106 0.000 1.196 122 W HN 0.248 nan 8.180 nan 0.000 0.536 123 M N 5.351 125.096 119.600 0.241 0.000 2.016 123 M HA 0.270 4.768 4.480 0.030 0.000 0.315 123 M C -2.488 173.901 176.300 0.148 0.000 0.930 123 M CA -2.809 52.579 55.300 0.147 0.000 0.899 123 M CB 0.413 33.073 32.600 0.099 0.000 1.401 123 M HN -0.004 nan 8.290 nan 0.000 0.386 124 P HA 0.312 nan 4.420 nan 0.000 0.268 124 P C -0.772 176.612 177.300 0.140 0.000 1.204 124 P CA -0.081 63.073 63.100 0.091 0.000 0.768 124 P CB 0.441 32.160 31.700 0.031 0.000 0.842 125 I N -2.058 118.614 120.570 0.170 0.000 2.769 125 I HA 0.492 4.680 4.170 0.030 0.000 0.298 125 I C -0.470 175.784 176.117 0.229 0.000 1.128 125 I CA -1.179 60.285 61.300 0.275 0.000 1.031 125 I CB 2.200 40.434 38.000 0.391 0.000 1.235 125 I HN 0.100 nan 8.210 nan 0.000 0.423 126 E N 2.847 123.163 120.200 0.194 0.000 2.344 126 E HA 0.353 4.721 4.350 0.030 0.000 0.270 126 E C 0.494 177.160 176.600 0.110 0.000 1.021 126 E CA 0.155 56.606 56.400 0.086 0.000 0.887 126 E CB 1.231 30.930 29.700 -0.002 0.000 0.997 126 E HN 0.978 nan 8.360 nan 0.000 0.429 127 G N 2.030 110.877 108.800 0.078 0.000 3.274 127 G HA2 -0.039 3.939 3.960 0.030 0.000 0.250 127 G HA3 -0.039 3.939 3.960 0.030 0.000 0.250 127 G C 0.268 175.175 174.900 0.011 0.000 1.024 127 G CA -0.275 44.879 45.100 0.089 0.000 0.840 127 G HN 0.371 nan 8.290 nan 0.000 0.522 128 S N 1.149 116.807 115.700 -0.071 0.000 2.626 128 S HA 0.018 4.506 4.470 0.030 0.000 0.303 128 S C 1.878 176.346 174.600 -0.219 0.000 1.256 128 S CA -0.040 58.048 58.200 -0.186 0.000 1.069 128 S CB 0.894 63.819 63.200 -0.460 0.000 0.807 128 S HN 0.693 nan 8.310 nan 0.000 0.500 129 R N 3.125 123.571 120.500 -0.089 0.000 2.120 129 R HA -0.196 4.162 4.340 0.030 0.000 0.234 129 R C 1.623 177.905 176.300 -0.029 0.000 1.123 129 R CA 2.152 58.234 56.100 -0.029 0.000 0.975 129 R CB -0.908 29.413 30.300 0.035 0.000 0.866 129 R HN 0.906 nan 8.270 nan 0.000 0.446 130 H N 0.256 119.337 119.070 0.018 0.000 2.545 130 H HA 0.218 4.793 4.556 0.032 0.000 0.282 130 H C 0.409 175.741 175.328 0.006 0.000 1.020 130 H CA 0.299 56.353 56.048 0.011 0.000 1.243 130 H CB -0.159 29.608 29.762 0.010 0.000 1.377 130 H HN 0.163 nan 8.280 nan 0.000 0.581 131 I N 2.302 122.735 120.570 -0.229 0.000 2.331 131 I HA 0.260 4.448 4.170 0.030 0.000 0.292 131 I C -2.294 173.776 176.117 -0.077 0.000 0.998 131 I CA -2.553 58.674 61.300 -0.122 0.000 1.267 131 I CB 1.513 39.397 38.000 -0.194 0.000 1.386 131 I HN -0.023 nan 8.210 nan 0.000 0.476 132 P HA 0.007 nan 4.420 nan 0.000 0.267 132 P C 0.626 177.889 177.300 -0.061 0.000 1.205 132 P CA -0.339 62.738 63.100 -0.038 0.000 0.765 132 P CB 0.721 32.406 31.700 -0.024 0.000 0.828 133 L N 5.101 126.302 121.223 -0.037 0.000 2.030 133 L HA -0.279 4.079 4.340 0.030 0.000 0.222 133 L C 2.242 179.115 176.870 0.005 0.000 1.082 133 L CA 2.049 56.897 54.840 0.013 0.000 0.785 133 L CB -0.748 41.310 42.059 -0.000 0.000 0.895 133 L HN 0.373 nan 8.230 nan 0.000 0.439 134 R N -0.644 119.852 120.500 -0.008 0.000 2.154 134 R HA -0.205 4.152 4.340 0.030 0.000 0.248 134 R C 1.924 178.186 176.300 -0.063 0.000 1.155 134 R CA 1.942 58.054 56.100 0.019 0.000 0.979 134 R CB -0.294 30.007 30.300 0.002 0.000 0.869 134 R HN 0.610 nan 8.270 nan 0.000 0.452 135 E N -0.317 119.805 120.200 -0.131 0.000 2.478 135 E HA 0.012 4.380 4.350 0.030 0.000 0.194 135 E C -0.039 176.358 176.600 -0.339 0.000 1.045 135 E CA -0.122 56.164 56.400 -0.189 0.000 0.868 135 E CB 0.303 29.952 29.700 -0.086 0.000 0.885 135 E HN 0.201 nan 8.360 nan 0.000 0.505 136 R N 0.979 121.158 120.500 -0.535 0.000 2.590 136 R HA 0.158 4.516 4.340 0.030 0.000 0.274 136 R C -0.398 175.419 176.300 -0.805 0.000 1.061 136 R CA 0.014 55.693 56.100 -0.702 0.000 1.081 136 R CB 0.303 29.966 30.300 -1.062 0.000 0.984 136 R HN 0.129 nan 8.270 nan 0.000 0.448 137 H N 0.977 119.830 119.070 -0.362 0.000 2.482 137 H HA 0.313 4.896 4.556 0.045 0.000 0.344 137 H C 0.019 175.395 175.328 0.079 0.000 1.151 137 H CA -0.435 55.548 56.048 -0.108 0.000 1.300 137 H CB 0.902 30.645 29.762 -0.033 0.000 1.494 137 H HN 0.345 nan 8.280 nan 0.000 0.542 138 I N 1.740 122.486 120.570 0.293 0.000 2.331 138 I HA 0.289 4.477 4.170 0.030 0.000 0.292 138 I C 1.196 177.436 176.117 0.205 0.000 0.998 138 I CA -0.289 61.187 61.300 0.293 0.000 1.267 138 I CB 1.279 39.425 38.000 0.244 0.000 1.386 138 I HN 0.678 nan 8.210 nan 0.000 0.476 139 G N 4.046 112.948 108.800 0.171 0.000 2.535 139 G HA2 0.575 4.553 3.960 0.030 0.000 0.282 139 G HA3 0.575 4.553 3.960 0.030 0.000 0.282 139 G C -0.353 174.615 174.900 0.115 0.000 1.350 139 G CA -0.488 44.690 45.100 0.130 0.000 1.039 139 G HN 0.736 nan 8.290 nan 0.000 0.509 140 A N 0.688 123.577 122.820 0.115 0.000 2.354 140 A HA 0.650 4.988 4.320 0.030 0.000 0.269 140 A C -1.770 175.849 177.584 0.059 0.000 1.109 140 A CA -1.149 50.958 52.037 0.117 0.000 0.800 140 A CB 0.324 19.438 19.000 0.191 0.000 1.045 140 A HN 0.518 nan 8.150 nan 0.000 0.489 141 P HA 0.235 nan 4.420 nan 0.000 0.269 141 P C -0.853 176.393 177.300 -0.090 0.000 1.215 141 P CA 0.353 63.466 63.100 0.022 0.000 0.780 141 P CB 0.629 32.354 31.700 0.042 0.000 0.898 142 I N 2.412 122.934 120.570 -0.080 0.000 2.466 142 I HA 0.196 4.384 4.170 0.030 0.000 0.279 142 I C -0.233 176.023 176.117 0.232 0.000 1.033 142 I CA -0.821 60.352 61.300 -0.211 0.000 1.123 142 I CB 0.917 38.643 38.000 -0.456 0.000 1.237 142 I HN 0.165 nan 8.210 nan 0.000 0.460 143 F N 7.052 127.051 119.950 0.082 0.000 2.438 143 F HA 0.283 4.829 4.527 0.031 0.000 0.360 143 F C -0.478 175.476 175.800 0.258 0.000 1.118 143 F CA -0.682 57.395 58.000 0.128 0.000 1.164 143 F CB 0.411 39.449 39.000 0.063 0.000 1.131 143 F HN 0.436 nan 8.300 nan 0.000 0.527 144 W N 7.697 128.903 121.300 -0.157 0.000 2.736 144 W HA 0.598 5.275 4.660 0.029 0.000 0.335 144 W C -1.617 174.785 176.519 -0.194 0.000 1.059 144 W CA -0.984 56.325 57.345 -0.061 0.000 1.226 144 W CB 1.227 30.866 29.460 0.298 0.000 1.416 144 W HN 0.324 nan 8.180 nan 0.000 0.505 145 K N 6.310 126.152 120.400 -0.931 0.000 2.397 145 K HA 0.474 4.811 4.320 0.030 0.000 0.253 145 K C -2.543 173.171 176.600 -1.477 0.000 0.932 145 K CA -2.161 53.508 56.287 -1.029 0.000 0.795 145 K CB 1.931 34.115 32.500 -0.527 0.000 1.159 145 K HN 0.163 nan 8.250 nan 0.000 0.424 146 P HA 0.012 nan 4.420 nan 0.000 0.271 146 P C -0.361 176.798 177.300 -0.234 0.000 1.216 146 P CA -0.335 62.353 63.100 -0.687 0.000 0.776 146 P CB 0.618 32.166 31.700 -0.254 0.000 0.881 147 T N -0.687 113.861 114.554 -0.010 0.000 2.766 147 T HA 0.267 4.635 4.350 0.030 0.000 0.295 147 T C 1.647 176.365 174.700 0.030 0.000 1.024 147 T CA 0.023 62.130 62.100 0.011 0.000 1.018 147 T CB 0.170 69.076 68.868 0.065 0.000 1.002 147 T HN 0.400 nan 8.240 nan 0.000 0.532 148 A N 0.162 122.993 122.820 0.019 0.000 1.940 148 A HA -0.091 4.247 4.320 0.030 0.000 0.219 148 A C 2.284 179.893 177.584 0.042 0.000 1.176 148 A CA 2.014 54.065 52.037 0.023 0.000 0.631 148 A CB -1.107 17.901 19.000 0.013 0.000 0.814 148 A HN 0.967 nan 8.150 nan 0.000 0.446 149 E N 0.106 120.340 120.200 0.057 0.000 2.046 149 E HA -0.166 4.201 4.350 0.030 0.000 0.190 149 E C 2.115 178.785 176.600 0.117 0.000 0.982 149 E CA 1.739 58.181 56.400 0.069 0.000 0.800 149 E CB -0.440 29.300 29.700 0.068 0.000 0.756 149 E HN 0.698 nan 8.360 nan 0.000 0.449 150 Q N 0.012 119.923 119.800 0.185 0.000 2.096 150 Q HA -0.216 4.141 4.340 0.030 0.000 0.204 150 Q C 2.176 178.342 176.000 0.277 0.000 0.982 150 Q CA 1.800 57.815 55.803 0.353 0.000 0.850 150 Q CB -0.189 28.850 28.738 0.501 0.000 0.901 150 Q HN 0.420 nan 8.270 nan 0.000 0.422 151 E N 0.811 121.115 120.200 0.174 0.000 2.150 151 E HA -0.208 4.159 4.350 0.030 0.000 0.193 151 E C 2.049 178.609 176.600 -0.065 0.000 0.985 151 E CA 0.743 57.210 56.400 0.111 0.000 0.814 151 E CB 0.051 29.830 29.700 0.131 0.000 0.752 151 E HN 0.150 nan 8.360 nan 0.000 0.466 152 R N 0.192 120.666 120.500 -0.043 0.000 2.075 152 R HA -0.169 4.189 4.340 0.030 0.000 0.232 152 R C 2.277 178.488 176.300 -0.149 0.000 1.126 152 R CA 1.795 57.826 56.100 -0.114 0.000 0.963 152 R CB -0.066 30.206 30.300 -0.047 0.000 0.858 152 R HN 0.313 nan 8.270 nan 0.000 0.435 153 Q N 0.337 120.103 119.800 -0.055 0.000 2.050 153 Q HA -0.166 4.192 4.340 0.030 0.000 0.202 153 Q C 2.333 178.239 176.000 -0.156 0.000 0.980 153 Q CA 1.694 57.469 55.803 -0.047 0.000 0.840 153 Q CB -0.135 28.649 28.738 0.076 0.000 0.898 153 Q HN 0.372 nan 8.270 nan 0.000 0.424 154 L N 0.785 121.882 121.223 -0.209 0.000 2.012 154 L HA -0.228 4.130 4.340 0.030 0.000 0.210 154 L C 2.616 179.095 176.870 -0.651 0.000 1.073 154 L CA 1.342 55.984 54.840 -0.330 0.000 0.748 154 L CB -0.465 41.492 42.059 -0.171 0.000 0.891 154 L HN 0.197 nan 8.230 nan 0.000 0.431 155 K N -0.005 119.743 120.400 -1.086 0.000 2.057 155 K HA -0.267 4.070 4.320 0.030 0.000 0.207 155 K C 2.210 178.505 176.600 -0.508 0.000 1.049 155 K CA 1.628 57.050 56.287 -1.442 0.000 0.931 155 K CB -0.065 31.575 32.500 -1.433 0.000 0.714 155 K HN 0.280 nan 8.250 nan 0.000 0.440 156 Q N 0.317 119.925 119.800 -0.320 0.000 2.050 156 Q HA -0.192 4.166 4.340 0.030 0.000 0.202 156 Q C 1.341 177.301 176.000 -0.066 0.000 0.980 156 Q CA 2.030 57.751 55.803 -0.138 0.000 0.840 156 Q CB 0.034 28.713 28.738 -0.099 0.000 0.898 156 Q HN 0.355 nan 8.270 nan 0.000 0.424 157 D N -0.478 119.880 120.400 -0.070 0.000 2.117 157 D HA -0.170 4.488 4.640 0.030 0.000 0.197 157 D C 1.273 177.616 176.300 0.072 0.000 0.987 157 D CA 0.929 54.932 54.000 0.005 0.000 0.829 157 D CB -0.571 40.233 40.800 0.006 0.000 0.961 157 D HN 0.415 nan 8.370 nan 0.000 0.460 158 W N 1.977 123.191 121.300 -0.143 0.000 2.335 158 W HA -0.184 4.493 4.660 0.029 0.000 0.311 158 W C 2.226 178.766 176.519 0.034 0.000 1.213 158 W CA 1.755 59.057 57.345 -0.071 0.000 1.274 158 W CB -0.172 29.235 29.460 -0.088 0.000 1.148 158 W HN -0.016 nan 8.180 nan 0.000 0.498 159 E N -0.373 119.955 120.200 0.213 0.000 2.077 159 E HA -0.297 4.071 4.350 0.030 0.000 0.193 159 E C 2.065 178.633 176.600 -0.054 0.000 0.989 159 E CA 1.686 58.134 56.400 0.081 0.000 0.800 159 E CB -0.366 29.424 29.700 0.151 0.000 0.746 159 E HN 0.457 nan 8.360 nan 0.000 0.452 160 E N 0.634 120.821 120.200 -0.022 0.000 2.047 160 E HA -0.191 4.177 4.350 0.030 0.000 0.191 160 E C 2.100 178.674 176.600 -0.044 0.000 0.987 160 E CA 0.764 57.148 56.400 -0.025 0.000 0.799 160 E CB 0.018 29.715 29.700 -0.005 0.000 0.752 160 E HN 0.197 nan 8.360 nan 0.000 0.449 161 L N 0.150 121.354 121.223 -0.032 0.000 2.056 161 L HA -0.173 4.185 4.340 0.030 0.000 0.207 161 L C 2.737 179.538 176.870 -0.114 0.000 1.078 161 L CA 0.708 55.535 54.840 -0.023 0.000 0.749 161 L CB -0.339 41.795 42.059 0.125 0.000 0.901 161 L HN 0.294 nan 8.230 nan 0.000 0.433 162 M N -0.642 118.798 119.600 -0.267 0.000 2.175 162 M HA -0.183 4.315 4.480 0.030 0.000 0.264 162 M C 1.881 178.056 176.300 -0.208 0.000 1.063 162 M CA 1.514 56.596 55.300 -0.363 0.000 1.119 162 M CB -1.076 31.011 32.600 -0.856 0.000 1.377 162 M HN 0.205 nan 8.290 nan 0.000 0.415 163 D N 0.279 120.586 120.400 -0.156 0.000 2.123 163 D HA -0.142 4.516 4.640 0.030 0.000 0.196 163 D C 2.081 178.342 176.300 -0.065 0.000 0.992 163 D CA 1.068 55.018 54.000 -0.084 0.000 0.833 163 D CB -0.136 40.634 40.800 -0.051 0.000 0.954 163 D HN 0.177 nan 8.370 nan 0.000 0.455 164 L N 0.779 121.963 121.223 -0.065 0.000 2.042 164 L HA -0.131 4.227 4.340 0.030 0.000 0.210 164 L C 2.411 179.249 176.870 -0.053 0.000 1.076 164 L CA 1.112 55.922 54.840 -0.050 0.000 0.749 164 L CB -0.570 41.461 42.059 -0.045 0.000 0.893 164 L HN 0.068 nan 8.230 nan 0.000 0.432 165 I N -1.921 118.605 120.570 -0.073 0.000 2.202 165 I HA -0.240 3.947 4.170 0.030 0.000 0.242 165 I C 2.224 178.312 176.117 -0.048 0.000 1.091 165 I CA 0.718 61.979 61.300 -0.066 0.000 1.368 165 I CB -0.233 37.715 38.000 -0.086 0.000 1.058 165 I HN -0.013 nan 8.210 nan 0.000 0.410 166 V N 1.014 120.896 119.914 -0.053 0.000 2.490 166 V HA -0.213 3.924 4.120 0.030 0.000 0.250 166 V C 1.968 178.049 176.094 -0.022 0.000 1.061 166 V CA 1.322 63.603 62.300 -0.033 0.000 1.064 166 V CB -0.506 31.297 31.823 -0.033 0.000 0.670 166 V HN 0.394 nan 8.190 nan 0.000 0.461 167 L N 0.695 121.903 121.223 -0.025 0.000 2.627 167 L HA 0.282 4.640 4.340 0.030 0.000 0.232 167 L C 1.691 178.552 176.870 -0.016 0.000 1.150 167 L CA 0.648 55.478 54.840 -0.017 0.000 0.917 167 L CB -0.854 41.194 42.059 -0.018 0.000 1.104 167 L HN 0.539 nan 8.230 nan 0.000 0.445 168 G N 0.956 109.745 108.800 -0.018 0.000 2.225 168 G HA2 -0.335 3.643 3.960 0.030 0.000 0.267 168 G HA3 -0.335 3.643 3.960 0.030 0.000 0.267 168 G C 0.617 175.507 174.900 -0.017 0.000 1.024 168 G CA 0.304 45.395 45.100 -0.016 0.000 0.784 168 G HN 0.474 nan 8.290 nan 0.000 0.507 169 K N -0.225 120.163 120.400 -0.021 0.000 2.827 169 K HA 0.427 4.765 4.320 0.030 0.000 0.222 169 K C 2.101 178.687 176.600 -0.023 0.000 1.114 169 K CA -0.469 55.806 56.287 -0.020 0.000 1.206 169 K CB 0.010 32.498 32.500 -0.020 0.000 1.035 169 K HN 0.410 nan 8.250 nan 0.000 0.464 170 L N 1.084 122.292 121.223 -0.025 0.000 2.079 170 L HA -0.257 4.101 4.340 0.030 0.000 0.210 170 L C 1.823 178.679 176.870 -0.023 0.000 1.081 170 L CA 1.337 56.161 54.840 -0.028 0.000 0.752 170 L CB -0.499 41.544 42.059 -0.026 0.000 0.896 170 L HN 0.446 nan 8.230 nan 0.000 0.433 171 D N -0.317 120.073 120.400 -0.018 0.000 2.218 171 D HA -0.253 4.405 4.640 0.030 0.000 0.204 171 D C 1.687 177.978 176.300 -0.014 0.000 0.976 171 D CA 1.041 55.033 54.000 -0.015 0.000 0.853 171 D CB -0.275 40.518 40.800 -0.012 0.000 0.939 171 D HN 0.525 nan 8.370 nan 0.000 0.481 172 Q N 0.033 119.824 119.800 -0.015 0.000 2.403 172 Q HA 0.187 4.545 4.340 0.030 0.000 0.203 172 Q C 0.587 176.578 176.000 -0.015 0.000 0.932 172 Q CA -0.030 55.765 55.803 -0.014 0.000 0.945 172 Q CB 0.593 29.323 28.738 -0.013 0.000 1.045 172 Q HN 0.368 nan 8.270 nan 0.000 0.511 173 I N 1.051 121.609 120.570 -0.020 0.000 2.416 173 I HA 0.090 4.278 4.170 0.030 0.000 0.288 173 I C 0.304 176.410 176.117 -0.018 0.000 1.051 173 I CA 0.064 61.351 61.300 -0.022 0.000 1.375 173 I CB 1.160 39.140 38.000 -0.034 0.000 1.407 173 I HN -0.120 nan 8.210 nan 0.000 0.516 174 T N 3.650 118.196 114.554 -0.012 0.000 2.901 174 T HA 0.550 4.918 4.350 0.030 0.000 0.293 174 T C 0.759 175.456 174.700 -0.005 0.000 1.084 174 T CA -0.147 61.947 62.100 -0.010 0.000 1.008 174 T CB 1.818 70.681 68.868 -0.007 0.000 1.170 174 T HN 0.600 nan 8.240 nan 0.000 0.509 175 A N 1.632 124.447 122.820 -0.008 0.000 2.168 175 A HA 0.097 4.435 4.320 0.030 0.000 0.215 175 A C 2.038 179.629 177.584 0.012 0.000 1.152 175 A CA 0.821 52.857 52.037 -0.003 0.000 0.716 175 A CB -0.436 18.548 19.000 -0.027 0.000 0.794 175 A HN 0.836 nan 8.150 nan 0.000 0.465 176 R N -0.473 120.033 120.500 0.009 0.000 2.316 176 R HA 0.159 4.517 4.340 0.030 0.000 0.202 176 R C -0.191 176.122 176.300 0.021 0.000 1.029 176 R CA 0.223 56.332 56.100 0.015 0.000 1.018 176 R CB -0.231 30.075 30.300 0.009 0.000 0.888 176 R HN 0.471 nan 8.270 nan 0.000 0.471 177 I N 0.786 121.369 120.570 0.023 0.000 2.472 177 I HA 0.290 4.478 4.170 0.030 0.000 0.290 177 I C 0.548 176.691 176.117 0.043 0.000 1.016 177 I CA -0.021 61.295 61.300 0.026 0.000 1.348 177 I CB 1.464 39.475 38.000 0.019 0.000 1.417 177 I HN 0.203 nan 8.210 nan 0.000 0.521 178 G N 4.286 113.110 108.800 0.040 0.000 3.069 178 G HA2 -0.137 3.841 3.960 0.030 0.000 0.686 178 G HA3 -0.137 3.841 3.960 0.030 0.000 0.686 178 G C -0.114 174.811 174.900 0.042 0.000 1.161 178 G CA -0.346 44.783 45.100 0.048 0.000 0.804 178 G HN 0.802 nan 8.290 nan 0.000 0.608 179 E N 0.135 120.354 120.200 0.032 0.000 2.076 179 E HA 0.024 4.392 4.350 0.030 0.000 0.190 179 E C 2.333 178.967 176.600 0.056 0.000 0.979 179 E CA 2.121 58.546 56.400 0.041 0.000 0.807 179 E CB 0.088 29.809 29.700 0.035 0.000 0.761 179 E HN 1.195 nan 8.360 nan 0.000 0.454 180 V N -2.076 117.854 119.914 0.027 0.000 3.548 180 V HA 0.387 4.524 4.120 0.030 0.000 0.279 180 V C 0.364 176.418 176.094 -0.067 0.000 1.446 180 V CA -0.415 61.893 62.300 0.012 0.000 1.023 180 V CB 0.565 32.379 31.823 -0.016 0.000 0.820 180 V HN 0.083 nan 8.190 nan 0.000 0.438 181 M N 2.206 121.792 119.600 -0.025 0.000 2.457 181 M HA 0.634 5.132 4.480 0.030 0.000 0.300 181 M C -1.400 174.992 176.300 0.153 0.000 1.141 181 M CA -0.285 55.046 55.300 0.053 0.000 0.901 181 M CB 2.406 35.018 32.600 0.021 0.000 1.687 181 M HN 0.534 nan 8.290 nan 0.000 0.449 182 Q N 3.279 123.217 119.800 0.230 0.000 2.605 182 Q HA 0.727 5.085 4.340 0.030 0.000 0.296 182 Q C -1.881 174.274 176.000 0.257 0.000 1.056 182 Q CA -1.177 54.748 55.803 0.204 0.000 0.778 182 Q CB 2.284 31.102 28.738 0.134 0.000 1.497 182 Q HN 0.736 nan 8.270 nan 0.000 0.443 183 L N 1.252 122.553 121.223 0.130 0.000 2.313 183 L HA 0.659 5.017 4.340 0.030 0.000 0.283 183 L C -0.275 176.639 176.870 0.073 0.000 1.013 183 L CA -0.642 54.233 54.840 0.058 0.000 0.816 183 L CB 1.488 43.487 42.059 -0.100 0.000 1.236 183 L HN 0.605 nan 8.230 nan 0.000 0.419 184 R N 2.619 123.209 120.500 0.150 0.000 2.869 184 R HA 0.567 4.925 4.340 0.030 0.000 0.263 184 R C -2.721 173.645 176.300 0.109 0.000 1.066 184 R CA -2.075 54.022 56.100 -0.004 0.000 0.960 184 R CB 1.647 31.728 30.300 -0.364 0.000 1.221 184 R HN 0.243 nan 8.270 nan 0.000 0.474 185 P HA 0.097 nan 4.420 nan 0.000 0.270 185 P C -0.874 176.501 177.300 0.125 0.000 1.223 185 P CA -0.106 63.025 63.100 0.052 0.000 0.785 185 P CB 0.509 32.211 31.700 0.002 0.000 0.923 186 K N 1.081 121.525 120.400 0.072 0.000 2.740 186 K HA 0.677 5.015 4.320 0.030 0.000 0.246 186 K C -0.757 175.820 176.600 -0.038 0.000 1.021 186 K CA -0.256 56.036 56.287 0.008 0.000 1.021 186 K CB 0.487 32.975 32.500 -0.019 0.000 1.233 186 K HN 0.701 nan 8.250 nan 0.000 0.497 187 G N 0.601 109.374 108.800 -0.045 0.000 2.428 187 G HA2 0.459 4.437 3.960 0.030 0.000 0.304 187 G HA3 0.459 4.437 3.960 0.030 0.000 0.304 187 G C -0.046 174.834 174.900 -0.034 0.000 1.303 187 G CA -0.151 44.925 45.100 -0.039 0.000 0.825 187 G HN 0.378 nan 8.290 nan 0.000 0.484 188 A N -0.443 122.362 122.820 -0.025 0.000 1.902 188 A HA 0.332 4.669 4.320 0.030 0.000 0.217 188 A C 1.087 178.662 177.584 -0.015 0.000 1.181 188 A CA 2.657 54.683 52.037 -0.019 0.000 0.623 188 A CB -0.727 18.264 19.000 -0.014 0.000 0.818 188 A HN 1.904 nan 8.150 nan 0.000 0.443 189 N N -4.170 114.522 118.700 -0.013 0.000 3.387 189 N HA 0.098 4.856 4.740 0.030 0.000 0.294 189 N C 0.169 175.672 175.510 -0.011 0.000 1.519 189 N CA 0.188 53.232 53.050 -0.011 0.000 0.875 189 N CB -0.050 38.432 38.487 -0.009 0.000 1.657 189 N HN 0.060 nan 8.380 nan 0.000 0.527 190 S N -1.329 114.365 115.700 -0.010 0.000 2.595 190 S HA -0.018 4.470 4.470 0.030 0.000 0.235 190 S C 0.834 175.429 174.600 -0.008 0.000 0.974 190 S CA 0.462 58.656 58.200 -0.010 0.000 0.942 190 S CB -0.506 62.688 63.200 -0.010 0.000 0.766 190 S HN 0.550 nan 8.310 nan 0.000 0.536 191 R N 0.663 121.158 120.500 -0.008 0.000 2.362 191 R HA 0.429 4.787 4.340 0.030 0.000 0.227 191 R C 0.696 176.992 176.300 -0.006 0.000 0.905 191 R CA 0.309 56.405 56.100 -0.007 0.000 1.067 191 R CB 0.196 30.493 30.300 -0.006 0.000 1.078 191 R HN 0.446 nan 8.270 nan 0.000 0.516 192 A N 1.514 124.329 122.820 -0.007 0.000 2.445 192 A HA 0.368 4.706 4.320 0.030 0.000 0.242 192 A C 0.338 177.918 177.584 -0.006 0.000 1.075 192 A CA -0.198 51.835 52.037 -0.007 0.000 0.777 192 A CB 0.370 19.364 19.000 -0.010 0.000 1.013 192 A HN 0.096 nan 8.150 nan 0.000 0.493 193 V N -0.844 119.067 119.914 -0.004 0.000 3.078 193 V HA 0.959 5.097 4.120 0.030 0.000 0.311 193 V C -0.302 175.791 176.094 -0.001 0.000 1.138 193 V CA -0.047 62.251 62.300 -0.003 0.000 1.007 193 V CB 1.437 33.258 31.823 -0.003 0.000 1.045 193 V HN 1.253 nan 8.190 nan 0.000 0.432 194 T N 0.786 115.340 114.554 -0.000 0.000 2.821 194 T HA 0.464 4.832 4.350 0.030 0.000 0.306 194 T C -1.227 173.475 174.700 0.003 0.000 1.313 194 T CA -0.735 61.367 62.100 0.003 0.000 1.012 194 T CB 1.974 70.845 68.868 0.006 0.000 1.298 194 T HN 0.881 nan 8.240 nan 0.000 0.502 195 K N 1.445 121.849 120.400 0.006 0.000 2.326 195 K HA 0.599 4.936 4.320 0.030 0.000 0.275 195 K C 0.481 177.085 176.600 0.005 0.000 1.018 195 K CA -0.180 56.111 56.287 0.006 0.000 0.962 195 K CB 0.963 33.468 32.500 0.009 0.000 0.953 195 K HN 0.802 nan 8.250 nan 0.000 0.475 196 G N 1.064 109.865 108.800 0.002 0.000 2.827 196 G HA2 0.629 4.607 3.960 0.030 0.000 0.296 196 G HA3 0.629 4.607 3.960 0.030 0.000 0.296 196 G C -1.096 173.803 174.900 -0.002 0.000 1.362 196 G CA -0.785 44.314 45.100 -0.002 0.000 0.809 196 G HN 0.420 nan 8.290 nan 0.000 0.522 197 I N 1.268 121.835 120.570 -0.006 0.000 2.362 197 I HA 0.450 4.638 4.170 0.030 0.000 0.289 197 I C 1.097 177.210 176.117 -0.007 0.000 0.994 197 I CA -0.709 60.588 61.300 -0.005 0.000 1.158 197 I CB 1.636 39.633 38.000 -0.005 0.000 1.315 197 I HN 0.602 nan 8.210 nan 0.000 0.451 198 G N 4.290 113.087 108.800 -0.005 0.000 2.611 198 G HA2 0.163 4.141 3.960 0.030 0.000 0.273 198 G HA3 0.163 4.141 3.960 0.030 0.000 0.273 198 G C 0.526 175.422 174.900 -0.006 0.000 1.305 198 G CA -0.444 44.652 45.100 -0.006 0.000 1.010 198 G HN 0.688 nan 8.290 nan 0.000 0.509 199 K N -0.157 120.239 120.400 -0.006 0.000 2.439 199 K HA 0.016 4.354 4.320 0.030 0.000 0.197 199 K C 1.033 177.630 176.600 -0.004 0.000 1.041 199 K CA 0.757 57.041 56.287 -0.006 0.000 0.970 199 K CB 0.180 32.677 32.500 -0.006 0.000 0.773 199 K HN 0.269 nan 8.250 nan 0.000 0.479 200 N N -0.939 117.759 118.700 -0.003 0.000 2.159 200 N HA 0.066 4.824 4.740 0.030 0.000 0.217 200 N C 0.741 176.250 175.510 -0.001 0.000 1.223 200 N CA 0.794 53.843 53.050 -0.002 0.000 0.896 200 N CB 1.875 40.362 38.487 -0.001 0.000 1.064 200 N HN 0.306 nan 8.380 nan 0.000 0.518 201 G N 1.313 110.112 108.800 -0.001 0.000 2.201 201 G HA2 -0.232 3.745 3.960 0.030 0.000 0.212 201 G HA3 -0.232 3.745 3.960 0.030 0.000 0.212 201 G C -0.281 174.620 174.900 0.001 0.000 0.994 201 G CA -0.219 44.881 45.100 0.000 0.000 0.644 201 G HN 0.352 nan 8.290 nan 0.000 0.508 202 E N 0.525 120.726 120.200 0.000 0.000 2.390 202 E HA 0.571 4.939 4.350 0.030 0.000 0.261 202 E C 0.614 177.214 176.600 0.001 0.000 1.076 202 E CA -0.386 56.014 56.400 0.001 0.000 0.905 202 E CB 0.909 30.610 29.700 0.000 0.000 0.984 202 E HN 0.382 nan 8.360 nan 0.000 0.427 203 I N 3.090 123.661 120.570 0.002 0.000 2.322 203 I HA 0.178 4.366 4.170 0.030 0.000 0.292 203 I C 0.216 176.334 176.117 0.002 0.000 1.060 203 I CA -0.314 60.988 61.300 0.003 0.000 1.309 203 I CB -0.324 37.679 38.000 0.005 0.000 1.415 203 I HN 0.451 nan 8.210 nan 0.000 0.492 204 I N 2.255 122.825 120.570 0.000 0.000 3.100 204 I HA 0.610 4.798 4.170 0.030 0.000 0.312 204 I C -0.636 175.480 176.117 -0.001 0.000 1.063 204 I CA -0.963 60.336 61.300 -0.001 0.000 1.031 204 I CB 1.384 39.382 38.000 -0.003 0.000 1.243 204 I HN 0.216 nan 8.210 nan 0.000 0.483 205 D N 1.423 121.822 120.400 -0.002 0.000 2.210 205 D HA 0.565 5.223 4.640 0.030 0.000 0.249 205 D C -0.540 175.758 176.300 -0.004 0.000 1.078 205 D CA 0.273 54.272 54.000 -0.002 0.000 0.875 205 D CB 1.796 42.595 40.800 -0.002 0.000 1.175 205 D HN 0.703 nan 8.370 nan 0.000 0.440 206 T N 1.144 115.695 114.554 -0.005 0.000 2.821 206 T HA 0.340 4.708 4.350 0.030 0.000 0.306 206 T C -1.405 173.291 174.700 -0.007 0.000 1.313 206 T CA -0.726 61.369 62.100 -0.007 0.000 1.012 206 T CB 0.892 69.754 68.868 -0.010 0.000 1.298 206 T HN 0.191 nan 8.240 nan 0.000 0.502 207 L N 5.556 126.773 121.223 -0.009 0.000 2.462 207 L HA 0.426 4.784 4.340 0.030 0.000 0.272 207 L C -2.005 174.860 176.870 -0.008 0.000 1.166 207 L CA -0.911 53.924 54.840 -0.008 0.000 0.880 207 L CB 0.256 42.309 42.059 -0.010 0.000 1.142 207 L HN 0.401 nan 8.230 nan 0.000 0.473 208 P HA 0.128 nan 4.420 nan 0.000 0.271 208 P C -1.183 176.121 177.300 0.006 0.000 1.216 208 P CA 0.030 63.130 63.100 0.000 0.000 0.776 208 P CB 0.778 32.480 31.700 0.003 0.000 0.881 209 L N 1.556 122.778 121.223 -0.002 0.000 2.354 209 L HA 0.813 5.171 4.340 0.030 0.000 0.264 209 L C 0.728 177.609 176.870 0.019 0.000 1.008 209 L CA -0.765 54.077 54.840 0.003 0.000 0.819 209 L CB 2.430 44.447 42.059 -0.070 0.000 1.339 209 L HN 0.442 nan 8.230 nan 0.000 0.420 210 G N 0.175 109.051 108.800 0.127 0.000 2.574 210 G HA2 0.678 4.656 3.960 0.030 0.000 0.299 210 G HA3 0.678 4.656 3.960 0.030 0.000 0.299 210 G C -1.551 173.386 174.900 0.061 0.000 1.298 210 G CA -0.442 44.760 45.100 0.170 0.000 0.952 210 G HN 0.191 nan 8.290 nan 0.000 0.477 211 F N 0.344 120.326 119.950 0.054 0.000 2.412 211 F HA 0.533 5.077 4.527 0.029 0.000 0.348 211 F C -0.290 175.453 175.800 -0.096 0.000 1.102 211 F CA 0.131 58.168 58.000 0.062 0.000 1.196 211 F CB 1.189 40.216 39.000 0.045 0.000 1.144 211 F HN 0.232 nan 8.300 nan 0.000 0.541 212 Y N 2.707 123.178 120.300 0.285 0.000 2.477 212 Y HA 0.507 5.074 4.550 0.029 0.000 0.347 212 Y C -0.438 175.555 175.900 0.155 0.000 0.981 212 Y CA -1.111 57.120 58.100 0.217 0.000 1.033 212 Y CB 1.424 40.007 38.460 0.206 0.000 1.245 212 Y HN 0.285 nan 8.280 nan 0.000 0.455 213 L N 4.023 125.408 121.223 0.269 0.000 2.349 213 L HA 0.474 4.832 4.340 0.030 0.000 0.275 213 L C 0.350 177.338 176.870 0.196 0.000 1.115 213 L CA -0.584 54.351 54.840 0.159 0.000 0.820 213 L CB 0.672 42.843 42.059 0.186 0.000 1.135 213 L HN 0.582 nan 8.230 nan 0.000 0.445 214 R N 1.965 122.559 120.500 0.155 0.000 2.615 214 R HA 0.111 4.469 4.340 0.030 0.000 0.270 214 R C 0.905 177.291 176.300 0.142 0.000 1.081 214 R CA -0.503 55.688 56.100 0.151 0.000 1.154 214 R CB 0.820 31.200 30.300 0.134 0.000 1.063 214 R HN 0.513 nan 8.270 nan 0.000 0.519 215 K N 1.549 122.013 120.400 0.106 0.000 2.152 215 K HA -0.207 4.131 4.320 0.030 0.000 0.206 215 K C 1.450 178.038 176.600 -0.020 0.000 1.048 215 K CA 1.702 58.004 56.287 0.025 0.000 0.933 215 K CB 0.079 32.648 32.500 0.116 0.000 0.721 215 K HN 0.473 nan 8.250 nan 0.000 0.447 216 E N 0.214 120.475 120.200 0.101 0.000 2.150 216 E HA -0.161 4.207 4.350 0.030 0.000 0.193 216 E C 1.576 178.203 176.600 0.045 0.000 0.985 216 E CA 0.873 57.333 56.400 0.099 0.000 0.814 216 E CB -0.227 29.553 29.700 0.135 0.000 0.752 216 E HN 0.233 nan 8.360 nan 0.000 0.466 217 F N 1.519 121.434 119.950 -0.058 0.000 2.084 217 F HA -0.203 4.341 4.527 0.029 0.000 0.296 217 F C 2.357 178.024 175.800 -0.221 0.000 1.111 217 F CA 1.979 59.928 58.000 -0.085 0.000 1.224 217 F CB -0.694 38.287 39.000 -0.033 0.000 0.991 217 F HN 0.081 nan 8.300 nan 0.000 0.471 218 T N -1.241 113.185 114.554 -0.214 0.000 2.867 218 T HA -0.071 4.297 4.350 0.030 0.000 0.268 218 T C 2.127 176.489 174.700 -0.563 0.000 1.057 218 T CA 0.891 62.659 62.100 -0.554 0.000 1.136 218 T CB -1.118 67.445 68.868 -0.507 0.000 0.874 218 T HN 0.278 nan 8.240 nan 0.000 0.466 219 A N 1.380 123.937 122.820 -0.438 0.000 1.933 219 A HA -0.141 4.197 4.320 0.030 0.000 0.218 219 A C 2.431 179.836 177.584 -0.297 0.000 1.175 219 A CA 1.733 53.520 52.037 -0.417 0.000 0.628 219 A CB -0.910 17.855 19.000 -0.392 0.000 0.814 219 A HN 0.638 nan 8.150 nan 0.000 0.444 220 Q N -0.450 119.166 119.800 -0.307 0.000 2.119 220 Q HA -0.111 4.247 4.340 0.030 0.000 0.201 220 Q C 1.911 177.723 176.000 -0.313 0.000 0.972 220 Q CA 1.391 57.036 55.803 -0.263 0.000 0.847 220 Q CB -0.210 28.363 28.738 -0.275 0.000 0.903 220 Q HN 0.746 nan 8.270 nan 0.000 0.433 221 I N 0.434 120.694 120.570 -0.516 0.000 2.202 221 I HA -0.308 3.880 4.170 0.030 0.000 0.242 221 I C 2.167 178.083 176.117 -0.334 0.000 1.091 221 I CA 0.900 61.874 61.300 -0.544 0.000 1.368 221 I CB -0.226 37.146 38.000 -1.046 0.000 1.058 221 I HN 0.249 nan 8.210 nan 0.000 0.410 222 L N 0.538 121.547 121.223 -0.355 0.000 2.046 222 L HA -0.242 4.116 4.340 0.030 0.000 0.208 222 L C 2.359 179.215 176.870 -0.023 0.000 1.077 222 L CA 1.584 56.318 54.840 -0.177 0.000 0.747 222 L CB -0.750 41.181 42.059 -0.212 0.000 0.896 222 L HN 0.345 nan 8.230 nan 0.000 0.432 223 N N 0.315 118.973 118.700 -0.069 0.000 2.084 223 N HA -0.173 4.585 4.740 0.030 0.000 0.190 223 N C 1.822 177.338 175.510 0.010 0.000 1.030 223 N CA 1.598 54.636 53.050 -0.021 0.000 0.849 223 N CB -0.099 38.366 38.487 -0.036 0.000 1.012 223 N HN 0.258 nan 8.380 nan 0.000 0.423 224 A N -0.443 122.382 122.820 0.009 0.000 1.940 224 A HA -0.113 4.225 4.320 0.030 0.000 0.219 224 A C 2.164 179.813 177.584 0.107 0.000 1.176 224 A CA 1.234 53.300 52.037 0.049 0.000 0.631 224 A CB -1.170 17.867 19.000 0.061 0.000 0.814 224 A HN 0.474 nan 8.150 nan 0.000 0.446 225 F N 0.595 120.527 119.950 -0.029 0.000 2.102 225 F HA -0.122 4.422 4.527 0.029 0.000 0.298 225 F C 1.939 177.737 175.800 -0.002 0.000 1.105 225 F CA 1.655 59.654 58.000 -0.002 0.000 1.239 225 F CB -0.444 38.546 39.000 -0.017 0.000 0.991 225 F HN 0.139 nan 8.300 nan 0.000 0.474 226 L N -0.064 121.150 121.223 -0.016 0.000 2.127 226 L HA -0.193 4.165 4.340 0.030 0.000 0.211 226 L C 2.148 178.944 176.870 -0.123 0.000 1.089 226 L CA 1.212 55.985 54.840 -0.111 0.000 0.757 226 L CB -0.752 41.300 42.059 -0.013 0.000 0.899 226 L HN 0.086 nan 8.230 nan 0.000 0.434 227 E N -0.168 119.989 120.200 -0.071 0.000 2.516 227 E HA -0.011 4.357 4.350 0.030 0.000 0.199 227 E C 0.720 177.275 176.600 -0.075 0.000 1.069 227 E CA 0.344 56.711 56.400 -0.055 0.000 0.876 227 E CB -0.122 29.566 29.700 -0.021 0.000 0.843 227 E HN 0.437 nan 8.360 nan 0.000 0.530 228 T N 0.000 114.473 114.554 -0.136 0.000 3.816 228 T HA 0.000 4.368 4.350 0.030 0.000 0.228 228 T CA 0.000 62.019 62.100 -0.136 0.000 1.349 228 T CB 0.000 68.779 68.868 -0.148 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658