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_B 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 K 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 0.000 176.337 176.300 0.062 0.000 1.140 9 M CA 0.000 55.316 55.300 0.027 0.000 0.988 9 M CB 0.000 32.605 32.600 0.008 0.000 1.302 10 I N 3.395 124.013 120.570 0.079 0.000 3.148 10 I HA -0.004 4.166 4.170 -0.000 0.000 0.317 10 I C -1.808 174.400 176.117 0.150 0.000 1.237 10 I CA -0.541 60.851 61.300 0.153 0.000 1.423 10 I CB -0.515 37.529 38.000 0.073 0.000 1.352 10 I HN 0.361 nan 8.210 nan 0.000 0.526 11 P HA 0.004 nan 4.420 nan 0.000 0.271 11 P C -0.254 177.134 177.300 0.146 0.000 1.216 11 P CA -0.205 62.937 63.100 0.070 0.000 0.771 11 P CB 1.039 32.685 31.700 -0.089 0.000 0.864 12 Q N 0.698 120.544 119.800 0.077 0.000 2.302 12 Q HA 0.048 4.387 4.340 -0.000 0.000 0.202 12 Q C 1.206 177.241 176.000 0.059 0.000 0.936 12 Q CA 1.141 57.004 55.803 0.100 0.000 0.886 12 Q CB -0.018 28.750 28.738 0.051 0.000 0.986 12 Q HN 0.671 nan 8.270 nan 0.000 0.487 13 T N -3.387 111.158 114.554 -0.014 0.000 2.888 13 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 13 T C 0.729 175.355 174.700 -0.124 0.000 1.063 13 T CA -0.779 61.288 62.100 -0.054 0.000 1.010 13 T CB 1.176 70.017 68.868 -0.045 0.000 1.214 13 T HN -0.079 nan 8.240 nan 0.000 0.533 14 L N 0.449 121.592 121.223 -0.134 0.000 2.109 14 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 14 L C 2.608 179.345 176.870 -0.223 0.000 1.086 14 L CA 1.783 56.503 54.840 -0.199 0.000 0.760 14 L CB -0.791 41.177 42.059 -0.151 0.000 0.910 14 L HN 0.959 nan 8.230 nan 0.000 0.437 15 E N -1.356 118.752 120.200 -0.153 0.000 2.204 15 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 15 E C 2.085 178.604 176.600 -0.135 0.000 0.989 15 E CA 0.786 57.102 56.400 -0.140 0.000 0.824 15 E CB 0.080 29.727 29.700 -0.089 0.000 0.756 15 E HN 0.592 nan 8.360 nan 0.000 0.477 16 Q N -0.092 119.634 119.800 -0.124 0.000 2.046 16 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 16 Q C 2.253 178.164 176.000 -0.148 0.000 0.975 16 Q CA 1.161 56.899 55.803 -0.108 0.000 0.836 16 Q CB -0.052 28.639 28.738 -0.079 0.000 0.896 16 Q HN 0.266 nan 8.270 nan 0.000 0.428 17 L N 0.341 121.430 121.223 -0.224 0.000 2.017 17 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 17 L C 1.891 178.596 176.870 -0.275 0.000 1.073 17 L CA 1.646 56.296 54.840 -0.315 0.000 0.745 17 L CB -0.556 41.190 42.059 -0.522 0.000 0.894 17 L HN 0.223 nan 8.230 nan 0.000 0.432 18 L N -0.886 120.157 121.223 -0.300 0.000 2.141 18 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 18 L C 2.674 179.445 176.870 -0.164 0.000 1.094 18 L CA 1.817 56.489 54.840 -0.280 0.000 0.763 18 L CB -1.447 40.385 42.059 -0.378 0.000 0.908 18 L HN 0.455 nan 8.230 nan 0.000 0.437 19 S N -0.625 114.994 115.700 -0.134 0.000 2.371 19 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 19 S C 1.894 176.457 174.600 -0.063 0.000 1.029 19 S CA 1.372 59.523 58.200 -0.081 0.000 0.978 19 S CB 0.107 63.267 63.200 -0.067 0.000 0.833 19 S HN 0.439 nan 8.310 nan 0.000 0.466 20 Q N 1.363 121.118 119.800 -0.075 0.000 2.084 20 Q HA 0.089 4.429 4.340 -0.000 0.000 0.202 20 Q C 1.984 177.960 176.000 -0.040 0.000 0.978 20 Q CA 2.016 57.789 55.803 -0.051 0.000 0.844 20 Q CB -0.833 27.870 28.738 -0.058 0.000 0.898 20 Q HN 0.543 nan 8.270 nan 0.000 0.426 21 A N 0.170 122.952 122.820 -0.063 0.000 1.877 21 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 21 A C 2.042 179.621 177.584 -0.009 0.000 1.186 21 A CA 1.583 53.598 52.037 -0.037 0.000 0.620 21 A CB -0.606 18.356 19.000 -0.063 0.000 0.822 21 A HN 0.458 nan 8.150 nan 0.000 0.443 22 Q N 0.211 119.999 119.800 -0.019 0.000 2.224 22 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 22 Q C 2.395 178.406 176.000 0.017 0.000 0.970 22 Q CA 1.698 57.505 55.803 0.007 0.000 0.865 22 Q CB -0.461 28.276 28.738 -0.002 0.000 0.922 22 Q HN 0.842 nan 8.270 nan 0.000 0.445 23 S N 0.304 116.009 115.700 0.007 0.000 2.461 23 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 23 S C 1.875 176.493 174.600 0.031 0.000 1.005 23 S CA 0.460 58.670 58.200 0.017 0.000 0.942 23 S CB -0.449 62.755 63.200 0.006 0.000 0.776 23 S HN 0.516 nan 8.310 nan 0.000 0.514 24 I N -0.675 119.915 120.570 0.034 0.000 3.793 24 I HA 0.474 4.644 4.170 -0.000 0.000 0.315 24 I C 0.891 177.053 176.117 0.076 0.000 1.275 24 I CA -0.489 60.842 61.300 0.051 0.000 1.214 24 I CB -0.546 37.480 38.000 0.044 0.000 1.018 24 I HN 0.223 nan 8.210 nan 0.000 0.439 25 A N 1.853 124.717 122.820 0.072 0.000 2.520 25 A HA 0.434 4.754 4.320 -0.000 0.000 0.245 25 A C 1.475 179.123 177.584 0.106 0.000 1.072 25 A CA 0.754 52.846 52.037 0.092 0.000 0.761 25 A CB -0.448 18.599 19.000 0.079 0.000 1.004 25 A HN 0.997 nan 8.150 nan 0.000 0.499 26 G N 1.216 110.102 108.800 0.143 0.000 2.234 26 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 26 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 26 G C 0.230 175.271 174.900 0.235 0.000 0.997 26 G CA 0.210 45.418 45.100 0.179 0.000 0.623 26 G HN 0.771 nan 8.290 nan 0.000 0.514 27 L N 2.072 123.393 121.223 0.164 0.000 2.436 27 L HA 0.525 4.865 4.340 -0.000 0.000 0.265 27 L C 1.570 178.490 176.870 0.083 0.000 1.168 27 L CA 0.234 55.147 54.840 0.121 0.000 0.815 27 L CB 0.986 43.110 42.059 0.108 0.000 1.109 27 L HN 0.437 nan 8.230 nan 0.000 0.462 28 T N -2.171 112.364 114.554 -0.031 0.000 2.902 28 T HA 0.253 4.602 4.350 -0.000 0.000 0.280 28 T C 1.153 175.946 174.700 0.154 0.000 0.992 28 T CA -0.653 61.348 62.100 -0.165 0.000 1.015 28 T CB 0.783 69.473 68.868 -0.297 0.000 1.044 28 T HN 0.243 nan 8.240 nan 0.000 0.520 29 F N 1.162 121.120 119.950 0.014 0.000 2.161 29 F HA 0.098 4.625 4.527 -0.000 0.000 0.300 29 F C 2.665 178.564 175.800 0.164 0.000 1.089 29 F CA 1.119 59.207 58.000 0.147 0.000 1.282 29 F CB -1.715 37.453 39.000 0.281 0.000 1.010 29 F HN 0.825 nan 8.300 nan 0.000 0.485 30 G N -0.224 108.732 108.800 0.261 0.000 2.404 30 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 30 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 30 G C 1.596 176.572 174.900 0.127 0.000 1.174 30 G CA 0.650 45.846 45.100 0.161 0.000 0.780 30 G HN 0.363 nan 8.290 nan 0.000 0.537 31 E N -0.098 120.158 120.200 0.093 0.000 2.077 31 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 31 E C 2.431 179.088 176.600 0.096 0.000 0.989 31 E CA 0.412 56.857 56.400 0.076 0.000 0.800 31 E CB -0.181 29.553 29.700 0.056 0.000 0.746 31 E HN 0.336 nan 8.360 nan 0.000 0.452 32 L N 0.530 121.826 121.223 0.122 0.000 2.027 32 L HA -0.155 4.184 4.340 -0.000 0.000 0.206 32 L C 2.451 179.382 176.870 0.102 0.000 1.074 32 L CA 1.226 56.126 54.840 0.100 0.000 0.745 32 L CB -0.344 41.769 42.059 0.090 0.000 0.898 32 L HN 0.146 nan 8.230 nan 0.000 0.433 33 A N -0.385 122.530 122.820 0.157 0.000 1.933 33 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 33 A C 1.784 179.456 177.584 0.146 0.000 1.175 33 A CA 1.991 54.139 52.037 0.185 0.000 0.628 33 A CB -0.565 18.649 19.000 0.357 0.000 0.814 33 A HN 0.459 nan 8.150 nan 0.000 0.444 34 D N -0.258 120.211 120.400 0.116 0.000 2.117 34 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 34 D C 1.923 178.296 176.300 0.120 0.000 0.987 34 D CA 1.357 55.396 54.000 0.066 0.000 0.829 34 D CB -0.416 40.408 40.800 0.040 0.000 0.961 34 D HN 0.624 nan 8.370 nan 0.000 0.460 35 E N -0.073 120.203 120.200 0.128 0.000 2.118 35 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 35 E C 1.860 178.575 176.600 0.193 0.000 0.992 35 E CA 0.566 57.054 56.400 0.147 0.000 0.804 35 E CB -0.031 29.723 29.700 0.089 0.000 0.741 35 E HN 0.298 nan 8.360 nan 0.000 0.458 36 L N -0.261 121.056 121.223 0.157 0.000 2.591 36 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 36 L C 0.026 177.031 176.870 0.226 0.000 1.133 36 L CA 0.075 54.990 54.840 0.126 0.000 0.880 36 L CB -0.299 41.793 42.059 0.055 0.000 1.033 36 L HN 0.266 nan 8.230 nan 0.000 0.450 37 H N -0.027 119.068 119.070 0.041 0.000 2.756 37 H HA -0.133 4.423 4.556 -0.000 0.000 0.315 37 H C 0.013 175.377 175.328 0.060 0.000 1.210 37 H CA 0.078 56.153 56.048 0.045 0.000 1.150 37 H CB -1.355 28.426 29.762 0.031 0.000 1.463 37 H HN 0.316 nan 8.280 nan 0.000 0.427 38 I N 2.523 123.194 120.570 0.168 0.000 2.389 38 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 38 I C -1.817 174.428 176.117 0.212 0.000 0.999 38 I CA -1.815 59.593 61.300 0.180 0.000 1.129 38 I CB 1.885 39.988 38.000 0.171 0.000 1.288 38 I HN -0.066 nan 8.210 nan 0.000 0.444 39 P HA 0.093 nan 4.420 nan 0.000 0.271 39 P C -0.737 176.634 177.300 0.119 0.000 1.216 39 P CA -0.105 63.063 63.100 0.113 0.000 0.776 39 P CB 1.234 32.972 31.700 0.064 0.000 0.881 40 V N 5.352 125.247 119.914 -0.031 0.000 2.394 40 V HA 0.277 4.397 4.120 -0.000 0.000 0.282 40 V C -1.273 174.574 176.094 -0.411 0.000 1.031 40 V CA -1.529 60.573 62.300 -0.329 0.000 0.881 40 V CB 0.788 32.493 31.823 -0.196 0.000 0.982 40 V HN 0.644 nan 8.190 nan 0.000 0.451 41 P HA 0.356 nan 4.420 nan 0.000 0.275 41 P C 0.982 178.108 177.300 -0.290 0.000 1.266 41 P CA -0.356 62.505 63.100 -0.398 0.000 0.793 41 P CB 1.543 32.984 31.700 -0.433 0.000 1.074 42 I N -0.489 119.974 120.570 -0.178 0.000 2.353 42 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 42 I C 0.781 176.833 176.117 -0.108 0.000 1.119 42 I CA 1.507 62.734 61.300 -0.120 0.000 1.417 42 I CB -0.337 37.615 38.000 -0.079 0.000 1.078 42 I HN 0.538 nan 8.210 nan 0.000 0.421 43 D N -1.784 118.550 120.400 -0.109 0.000 2.838 43 D HA 0.225 4.865 4.640 -0.000 0.000 0.334 43 D C -0.104 176.158 176.300 -0.064 0.000 1.315 43 D CA -0.671 53.289 54.000 -0.067 0.000 0.917 43 D CB 0.594 41.376 40.800 -0.031 0.000 1.435 43 D HN -0.186 nan 8.370 nan 0.000 0.517 44 L N -0.082 121.138 121.223 -0.004 0.000 2.628 44 L HA 0.251 4.591 4.340 -0.000 0.000 0.229 44 L C 1.764 178.651 176.870 0.028 0.000 1.137 44 L CA -0.301 54.556 54.840 0.028 0.000 0.909 44 L CB -0.227 41.886 42.059 0.088 0.000 1.137 44 L HN 0.281 nan 8.230 nan 0.000 0.470 45 K N 0.854 121.260 120.400 0.011 0.000 2.074 45 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 45 K C 1.134 177.740 176.600 0.011 0.000 1.048 45 K CA 1.156 57.451 56.287 0.012 0.000 0.926 45 K CB -0.018 32.484 32.500 0.003 0.000 0.713 45 K HN 0.276 nan 8.250 nan 0.000 0.444 46 R N 0.634 121.136 120.500 0.003 0.000 2.652 46 R HA 0.124 4.463 4.340 -0.000 0.000 0.372 46 R C -0.424 175.886 176.300 0.018 0.000 1.104 46 R CA 0.146 56.250 56.100 0.006 0.000 1.072 46 R CB 0.627 30.924 30.300 -0.004 0.000 1.367 46 R HN 0.129 nan 8.270 nan 0.000 0.577 47 D N 0.296 120.717 120.400 0.036 0.000 3.453 47 D HA 0.078 4.718 4.640 -0.000 0.000 0.312 47 D C 0.542 176.918 176.300 0.126 0.000 1.349 47 D CA -0.043 54.008 54.000 0.085 0.000 0.739 47 D CB 0.780 41.611 40.800 0.050 0.000 1.312 47 D HN -0.042 nan 8.370 nan 0.000 0.628 48 K N -0.212 120.242 120.400 0.090 0.000 2.152 48 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 48 K C 1.677 178.341 176.600 0.108 0.000 1.048 48 K CA 1.178 57.520 56.287 0.091 0.000 0.933 48 K CB 0.216 32.752 32.500 0.059 0.000 0.721 48 K HN 0.072 nan 8.250 nan 0.000 0.447 49 G N -0.465 108.395 108.800 0.099 0.000 3.523 49 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.270 49 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.270 49 G C 0.562 175.504 174.900 0.070 0.000 1.134 49 G CA -0.565 44.576 45.100 0.069 0.000 0.825 49 G HN 0.317 nan 8.290 nan 0.000 0.534 50 W N 0.489 121.766 121.300 -0.037 0.000 2.358 50 W HA -0.127 4.533 4.660 -0.001 0.000 0.303 50 W C 1.973 178.420 176.519 -0.120 0.000 1.208 50 W CA 1.572 58.881 57.345 -0.060 0.000 1.274 50 W CB 0.043 29.477 29.460 -0.043 0.000 1.138 50 W HN 0.036 nan 8.180 nan 0.000 0.515 51 V N 0.884 120.788 119.914 -0.017 0.000 2.427 51 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 51 V C 2.422 178.304 176.094 -0.354 0.000 1.051 51 V CA 2.005 64.091 62.300 -0.356 0.000 1.048 51 V CB -1.691 29.995 31.823 -0.228 0.000 0.666 51 V HN 0.404 nan 8.190 nan 0.000 0.456 52 G N -0.251 108.442 108.800 -0.178 0.000 2.422 52 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 52 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 52 G C 1.495 176.277 174.900 -0.196 0.000 1.146 52 G CA 0.951 45.970 45.100 -0.136 0.000 0.769 52 G HN 0.345 nan 8.290 nan 0.000 0.547 53 M N -0.066 119.378 119.600 -0.259 0.000 2.200 53 M HA 0.148 4.628 4.480 -0.000 0.000 0.265 53 M C 2.412 178.493 176.300 -0.365 0.000 1.066 53 M CA 0.542 55.679 55.300 -0.273 0.000 1.127 53 M CB -1.264 31.178 32.600 -0.264 0.000 1.379 53 M HN 0.265 nan 8.290 nan 0.000 0.420 54 L N 0.795 121.665 121.223 -0.589 0.000 2.012 54 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 54 L C 2.138 178.805 176.870 -0.338 0.000 1.073 54 L CA 1.602 56.075 54.840 -0.611 0.000 0.748 54 L CB -0.679 40.794 42.059 -0.976 0.000 0.891 54 L HN 0.160 nan 8.230 nan 0.000 0.431 55 L N -0.496 120.560 121.223 -0.278 0.000 2.141 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 55 L C 2.524 179.346 176.870 -0.080 0.000 1.094 55 L CA 1.550 56.306 54.840 -0.141 0.000 0.763 55 L CB -1.214 40.786 42.059 -0.097 0.000 0.908 55 L HN 0.468 nan 8.230 nan 0.000 0.437 56 E N -0.726 119.409 120.200 -0.108 0.000 2.077 56 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 56 E C 2.268 178.834 176.600 -0.056 0.000 0.989 56 E CA 0.690 57.043 56.400 -0.077 0.000 0.800 56 E CB 0.075 29.702 29.700 -0.123 0.000 0.746 56 E HN 0.346 nan 8.360 nan 0.000 0.452 57 R N 0.425 120.867 120.500 -0.096 0.000 2.073 57 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 57 R C 2.254 178.532 176.300 -0.036 0.000 1.134 57 R CA 1.267 57.323 56.100 -0.073 0.000 0.952 57 R CB -0.771 29.465 30.300 -0.106 0.000 0.850 57 R HN 0.149 nan 8.270 nan 0.000 0.433 58 A N 0.689 123.482 122.820 -0.046 0.000 2.067 58 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 58 A C 2.006 179.600 177.584 0.017 0.000 1.158 58 A CA 0.968 52.995 52.037 -0.017 0.000 0.661 58 A CB -0.208 18.775 19.000 -0.028 0.000 0.801 58 A HN 0.205 nan 8.150 nan 0.000 0.452 59 L N -1.713 119.543 121.223 0.054 0.000 2.728 59 L HA 0.292 4.632 4.340 -0.000 0.000 0.238 59 L C 1.426 178.430 176.870 0.222 0.000 1.143 59 L CA 0.430 55.338 54.840 0.114 0.000 0.937 59 L CB 0.238 42.392 42.059 0.159 0.000 1.225 59 L HN 0.518 nan 8.230 nan 0.000 0.507 60 G N 0.565 109.462 108.800 0.161 0.000 2.136 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 60 G C 0.383 175.392 174.900 0.182 0.000 0.989 60 G CA 0.144 45.351 45.100 0.179 0.000 0.682 60 G HN 0.475 nan 8.290 nan 0.000 0.522 61 A N -0.199 122.645 122.820 0.039 0.000 2.272 61 A HA 0.845 5.165 4.320 -0.000 0.000 0.275 61 A C 0.893 178.374 177.584 -0.171 0.000 1.096 61 A CA 0.843 52.692 52.037 -0.313 0.000 0.822 61 A CB 0.404 19.128 19.000 -0.460 0.000 1.088 61 A HN 1.688 nan 8.150 nan 0.000 0.495 62 T N -0.699 113.737 114.554 -0.197 0.000 2.795 62 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 62 T C 0.065 174.696 174.700 -0.116 0.000 0.980 62 T CA -0.004 62.021 62.100 -0.125 0.000 1.012 62 T CB 1.196 70.000 68.868 -0.107 0.000 0.936 62 T HN 1.352 nan 8.240 nan 0.000 0.457 63 A N 2.115 124.881 122.820 -0.089 0.000 2.462 63 A HA 0.590 4.910 4.320 -0.000 0.000 0.243 63 A C 1.683 179.227 177.584 -0.066 0.000 1.076 63 A CA 0.196 52.186 52.037 -0.079 0.000 0.773 63 A CB -1.034 17.927 19.000 -0.066 0.000 1.010 63 A HN 2.235 nan 8.150 nan 0.000 0.493 64 G N 1.086 109.849 108.800 -0.060 0.000 2.377 64 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.250 64 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.250 64 G C 0.980 175.849 174.900 -0.052 0.000 1.039 64 G CA 1.050 46.121 45.100 -0.048 0.000 0.625 64 G HN 2.004 nan 8.290 nan 0.000 0.526 65 S N 0.780 116.440 115.700 -0.067 0.000 2.571 65 S HA 0.268 4.738 4.470 -0.000 0.000 0.298 65 S C 1.137 175.699 174.600 -0.064 0.000 1.280 65 S CA 1.266 59.423 58.200 -0.071 0.000 1.052 65 S CB 0.302 63.443 63.200 -0.099 0.000 0.799 65 S HN 0.443 nan 8.310 nan 0.000 0.501 66 K N 2.596 122.963 120.400 -0.055 0.000 2.564 66 K HA 0.286 4.606 4.320 -0.000 0.000 0.205 66 K C 0.242 176.810 176.600 -0.053 0.000 1.053 66 K CA -0.204 56.054 56.287 -0.048 0.000 1.072 66 K CB 0.487 32.966 32.500 -0.036 0.000 0.822 66 K HN 0.581 nan 8.250 nan 0.000 0.497 67 A N 1.265 124.048 122.820 -0.061 0.000 2.366 67 A HA 0.066 4.386 4.320 -0.000 0.000 0.249 67 A C 1.385 178.929 177.584 -0.067 0.000 1.084 67 A CA -0.096 51.910 52.037 -0.052 0.000 0.794 67 A CB 0.500 19.467 19.000 -0.055 0.000 1.034 67 A HN 0.303 nan 8.150 nan 0.000 0.491 68 E N 0.144 120.319 120.200 -0.043 0.000 2.085 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 68 E C 0.439 176.926 176.600 -0.189 0.000 0.994 68 E CA 1.748 58.102 56.400 -0.077 0.000 0.801 68 E CB 0.022 29.751 29.700 0.049 0.000 0.743 68 E HN 0.734 nan 8.360 nan 0.000 0.453 69 Q N -0.617 119.074 119.800 -0.183 0.000 2.377 69 Q HA 0.175 4.514 4.340 -0.000 0.000 0.271 69 Q C -0.196 175.712 176.000 -0.154 0.000 1.077 69 Q CA -0.576 55.111 55.803 -0.193 0.000 0.820 69 Q CB 1.793 30.411 28.738 -0.201 0.000 1.347 69 Q HN 0.048 nan 8.270 nan 0.000 0.444 70 D N 0.906 121.185 120.400 -0.202 0.000 2.149 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 70 D C -0.134 175.823 176.300 -0.571 0.000 0.990 70 D CA 1.664 55.414 54.000 -0.417 0.000 0.839 70 D CB 0.220 40.710 40.800 -0.517 0.000 0.948 70 D HN 0.362 nan 8.370 nan 0.000 0.460 71 F N 0.317 120.266 119.950 -0.001 0.000 2.449 71 F HA 0.250 4.777 4.527 0.000 0.000 0.344 71 F C 1.367 177.173 175.800 0.011 0.000 1.180 71 F CA -0.483 57.549 58.000 0.053 0.000 1.209 71 F CB 1.332 40.280 39.000 -0.087 0.000 1.440 71 F HN -0.335 nan 8.300 nan 0.000 0.526 72 S N 0.371 116.217 115.700 0.243 0.000 2.370 72 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 72 S C 2.384 177.104 174.600 0.201 0.000 1.033 72 S CA 1.882 60.189 58.200 0.177 0.000 1.011 72 S CB -0.355 62.928 63.200 0.139 0.000 0.852 72 S HN 0.724 nan 8.310 nan 0.000 0.457 73 H N 0.686 119.802 119.070 0.077 0.000 2.456 73 H HA 0.084 4.639 4.556 -0.000 0.000 0.296 73 H C 1.685 177.052 175.328 0.065 0.000 1.079 73 H CA 0.950 57.036 56.048 0.062 0.000 1.322 73 H CB -0.733 29.063 29.762 0.057 0.000 1.388 73 H HN 0.394 nan 8.280 nan 0.000 0.538 74 L N -0.206 120.774 121.223 -0.405 0.000 2.554 74 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 74 L C 1.294 178.119 176.870 -0.074 0.000 1.104 74 L CA 0.397 55.076 54.840 -0.269 0.000 0.866 74 L CB 0.159 41.980 42.059 -0.397 0.000 1.047 74 L HN 0.510 nan 8.230 nan 0.000 0.468 75 G N 1.394 110.181 108.800 -0.022 0.000 2.225 75 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 75 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 75 G C -0.253 174.651 174.900 0.007 0.000 1.060 75 G CA 0.137 45.242 45.100 0.008 0.000 0.833 75 G HN 0.123 nan 8.290 nan 0.000 0.498 76 V N -0.559 119.387 119.914 0.053 0.000 2.735 76 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 76 V C -0.105 176.061 176.094 0.120 0.000 1.061 76 V CA -0.843 61.519 62.300 0.104 0.000 0.913 76 V CB 2.089 34.019 31.823 0.177 0.000 1.005 76 V HN 0.488 nan 8.190 nan 0.000 0.428 77 E N 3.167 123.377 120.200 0.017 0.000 2.171 77 E HA 0.607 4.956 4.350 -0.000 0.000 0.271 77 E C -1.335 175.236 176.600 -0.048 0.000 0.916 77 E CA -0.542 55.824 56.400 -0.057 0.000 0.774 77 E CB 1.771 31.371 29.700 -0.166 0.000 1.128 77 E HN 0.572 nan 8.360 nan 0.000 0.403 78 L N 4.248 125.460 121.223 -0.019 0.000 2.289 78 L HA 0.553 4.893 4.340 -0.000 0.000 0.285 78 L C -1.248 175.549 176.870 -0.122 0.000 1.049 78 L CA -0.008 54.827 54.840 -0.009 0.000 0.804 78 L CB 0.613 42.746 42.059 0.123 0.000 1.195 78 L HN 0.560 nan 8.230 nan 0.000 0.428 79 K N 3.398 123.693 120.400 -0.174 0.000 2.565 79 K HA 0.405 4.725 4.320 -0.000 0.000 0.249 79 K C -0.846 175.775 176.600 0.036 0.000 0.958 79 K CA -0.663 55.536 56.287 -0.147 0.000 0.806 79 K CB 1.730 33.983 32.500 -0.413 0.000 1.194 79 K HN 0.729 nan 8.250 nan 0.000 0.434 80 T N -0.196 114.409 114.554 0.084 0.000 2.904 80 T HA 0.480 4.830 4.350 -0.000 0.000 0.290 80 T C -0.198 174.640 174.700 0.229 0.000 1.018 80 T CA -0.770 61.413 62.100 0.138 0.000 1.075 80 T CB 0.852 69.765 68.868 0.075 0.000 0.986 80 T HN 0.388 nan 8.240 nan 0.000 0.523 81 L N 3.585 124.944 121.223 0.227 0.000 2.415 81 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 81 L C -2.700 174.243 176.870 0.121 0.000 0.984 81 L CA -2.260 52.693 54.840 0.188 0.000 0.853 81 L CB 1.834 43.975 42.059 0.136 0.000 1.215 81 L HN 0.482 nan 8.230 nan 0.000 0.419 82 P HA 0.207 nan 4.420 nan 0.000 0.271 82 P C -0.789 176.558 177.300 0.077 0.000 1.226 82 P CA 0.121 63.296 63.100 0.124 0.000 0.765 82 P CB 0.679 32.460 31.700 0.135 0.000 0.835 83 I N 0.531 121.149 120.570 0.081 0.000 2.569 83 I HA 0.531 4.701 4.170 -0.000 0.000 0.296 83 I C 0.024 176.192 176.117 0.085 0.000 1.028 83 I CA -1.343 59.992 61.300 0.058 0.000 1.082 83 I CB 2.037 40.058 38.000 0.035 0.000 1.264 83 I HN 0.139 nan 8.210 nan 0.000 0.429 84 N N 4.538 123.302 118.700 0.107 0.000 2.366 84 N HA 0.328 5.068 4.740 -0.000 0.000 0.277 84 N C 1.003 176.580 175.510 0.111 0.000 1.275 84 N CA 0.018 53.139 53.050 0.118 0.000 0.964 84 N CB 0.503 39.075 38.487 0.141 0.000 1.167 84 N HN 0.821 nan 8.380 nan 0.000 0.568 85 A N -0.782 122.114 122.820 0.126 0.000 2.024 85 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 85 A C 1.233 178.871 177.584 0.089 0.000 1.164 85 A CA 1.582 53.694 52.037 0.125 0.000 0.643 85 A CB -0.722 18.371 19.000 0.156 0.000 0.806 85 A HN 0.764 nan 8.150 nan 0.000 0.451 86 E N -1.688 118.567 120.200 0.092 0.000 2.463 86 E HA 0.365 4.715 4.350 -0.000 0.000 0.193 86 E C 1.031 177.691 176.600 0.100 0.000 1.041 86 E CA 0.619 57.068 56.400 0.081 0.000 0.879 86 E CB 0.117 29.857 29.700 0.067 0.000 0.997 86 E HN 0.690 nan 8.360 nan 0.000 0.478 87 G N 0.415 109.276 108.800 0.103 0.000 2.141 87 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.242 87 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.242 87 G C -0.365 174.592 174.900 0.094 0.000 0.982 87 G CA 0.051 45.202 45.100 0.085 0.000 0.662 87 G HN 0.340 nan 8.290 nan 0.000 0.527 88 Y N 1.238 121.544 120.300 0.010 0.000 2.334 88 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 88 Y C -2.081 173.822 175.900 0.004 0.000 1.130 88 Y CA -2.326 55.774 58.100 -0.000 0.000 1.163 88 Y CB 1.604 40.068 38.460 0.006 0.000 1.207 88 Y HN 0.018 nan 8.280 nan 0.000 0.471 89 P HA -0.009 nan 4.420 nan 0.000 0.264 89 P C 0.165 177.466 177.300 0.001 0.000 1.183 89 P CA 0.692 63.644 63.100 -0.247 0.000 0.763 89 P CB 0.653 32.126 31.700 -0.378 0.000 0.807 90 L N 1.327 122.589 121.223 0.065 0.000 2.416 90 L HA 0.103 4.443 4.340 -0.000 0.000 0.216 90 L C 1.078 178.014 176.870 0.110 0.000 1.098 90 L CA 1.060 55.971 54.840 0.118 0.000 0.840 90 L CB 0.081 42.205 42.059 0.109 0.000 0.981 90 L HN 0.390 nan 8.230 nan 0.000 0.462 91 E N -1.050 119.207 120.200 0.096 0.000 2.429 91 E HA 0.289 4.639 4.350 -0.000 0.000 0.276 91 E C -0.627 176.044 176.600 0.119 0.000 0.953 91 E CA -0.361 56.105 56.400 0.111 0.000 0.787 91 E CB 1.573 31.350 29.700 0.127 0.000 1.307 91 E HN -0.079 nan 8.360 nan 0.000 0.458 92 T N -1.333 113.311 114.554 0.150 0.000 2.766 92 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 92 T C 0.276 175.151 174.700 0.292 0.000 1.024 92 T CA -0.322 61.901 62.100 0.204 0.000 1.018 92 T CB 0.488 69.490 68.868 0.225 0.000 1.002 92 T HN 0.219 nan 8.240 nan 0.000 0.532 93 T N 2.135 116.884 114.554 0.326 0.000 2.779 93 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 93 T C -0.645 174.246 174.700 0.318 0.000 0.987 93 T CA -0.461 61.842 62.100 0.339 0.000 0.966 93 T CB 0.327 69.418 68.868 0.371 0.000 0.933 93 T HN 0.553 nan 8.240 nan 0.000 0.442 94 F N 4.368 124.378 119.950 0.100 0.000 2.484 94 F HA 0.369 4.896 4.527 0.000 0.000 0.360 94 F C 0.621 176.341 175.800 -0.133 0.000 1.101 94 F CA -0.153 57.691 58.000 -0.259 0.000 1.251 94 F CB 0.504 39.350 39.000 -0.258 0.000 1.132 94 F HN 0.340 nan 8.300 nan 0.000 0.570 95 V N 2.813 122.067 119.914 -1.099 0.000 2.721 95 V HA 0.251 4.371 4.120 -0.000 0.000 0.236 95 V C 0.103 175.552 176.094 -1.076 0.000 1.116 95 V CA 1.011 62.855 62.300 -0.761 0.000 1.148 95 V CB 0.107 31.764 31.823 -0.276 0.000 0.886 95 V HN 0.899 nan 8.190 nan 0.000 0.490 96 S N -1.426 113.631 115.700 -1.071 0.000 2.611 96 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 96 S C -1.253 173.366 174.600 0.032 0.000 1.131 96 S CA -0.769 57.139 58.200 -0.487 0.000 0.826 96 S CB 1.074 64.207 63.200 -0.111 0.000 1.095 96 S HN 0.115 nan 8.310 nan 0.000 0.461 97 L N 1.694 123.054 121.223 0.228 0.000 2.455 97 L HA 0.493 4.832 4.340 -0.000 0.000 0.272 97 L C 0.928 177.914 176.870 0.193 0.000 1.174 97 L CA -0.211 54.759 54.840 0.217 0.000 0.869 97 L CB 0.516 42.667 42.059 0.153 0.000 1.130 97 L HN 0.979 nan 8.230 nan 0.000 0.474 98 A N 6.885 129.729 122.820 0.040 0.000 2.409 98 A HA 0.423 4.743 4.320 -0.000 0.000 0.262 98 A C -2.101 175.543 177.584 0.100 0.000 1.113 98 A CA -1.190 50.847 52.037 0.001 0.000 0.790 98 A CB -0.189 18.522 19.000 -0.482 0.000 1.046 98 A HN 0.478 nan 8.150 nan 0.000 0.496 99 P HA 0.163 nan 4.420 nan 0.000 0.279 99 P C 0.266 177.616 177.300 0.085 0.000 1.318 99 P CA -0.008 63.192 63.100 0.167 0.000 0.819 99 P CB 0.599 32.450 31.700 0.252 0.000 0.927 100 L N 3.117 124.368 121.223 0.046 0.000 2.492 100 L HA 0.079 4.419 4.340 -0.000 0.000 0.223 100 L C 1.254 178.137 176.870 0.021 0.000 1.132 100 L CA 0.368 55.217 54.840 0.015 0.000 0.850 100 L CB -0.187 41.872 42.059 -0.000 0.000 0.966 100 L HN 0.230 nan 8.230 nan 0.000 0.454 101 V N -4.719 115.218 119.914 0.039 0.000 3.130 101 V HA 0.404 4.523 4.120 -0.000 0.000 0.310 101 V C -0.189 175.934 176.094 0.049 0.000 1.158 101 V CA -0.880 61.441 62.300 0.035 0.000 1.029 101 V CB 1.726 33.566 31.823 0.029 0.000 1.057 101 V HN 0.269 nan 8.190 nan 0.000 0.436 102 Q N 0.733 120.558 119.800 0.042 0.000 2.481 102 Q HA -0.241 4.099 4.340 -0.000 0.000 0.272 102 Q C 0.561 176.596 176.000 0.059 0.000 1.157 102 Q CA 1.113 56.944 55.803 0.047 0.000 0.935 102 Q CB -1.372 27.396 28.738 0.051 0.000 1.338 102 Q HN 1.120 nan 8.270 nan 0.000 0.494 103 N N -1.129 117.605 118.700 0.056 0.000 2.336 103 N HA 0.022 4.762 4.740 -0.000 0.000 0.189 103 N C 0.833 176.381 175.510 0.062 0.000 1.113 103 N CA 0.626 53.716 53.050 0.068 0.000 0.858 103 N CB 0.078 38.594 38.487 0.048 0.000 0.970 103 N HN 0.418 nan 8.380 nan 0.000 0.471 104 S N 0.038 115.766 115.700 0.047 0.000 4.125 104 S HA -0.305 4.165 4.470 -0.000 0.000 0.538 104 S C 1.280 175.911 174.600 0.050 0.000 0.948 104 S CA 1.332 59.558 58.200 0.042 0.000 3.413 104 S CB -1.549 61.675 63.200 0.040 0.000 2.332 104 S HN 0.600 nan 8.310 nan 0.000 0.495 105 G N 1.520 110.355 108.800 0.060 0.000 4.331 105 G HA2 0.517 4.477 3.960 -0.000 0.000 0.299 105 G HA3 0.517 4.477 3.960 -0.000 0.000 0.299 105 G C 0.174 175.138 174.900 0.107 0.000 1.158 105 G CA 0.049 45.194 45.100 0.074 0.000 0.916 105 G HN 1.516 nan 8.290 nan 0.000 0.553 106 V N -1.759 118.235 119.914 0.134 0.000 2.928 106 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 106 V C -0.181 176.079 176.094 0.276 0.000 1.105 106 V CA -0.655 61.746 62.300 0.169 0.000 1.223 106 V CB 0.741 32.683 31.823 0.199 0.000 0.930 106 V HN 0.036 nan 8.190 nan 0.000 0.499 107 K N 3.285 123.779 120.400 0.158 0.000 2.185 107 K HA 0.221 4.541 4.320 -0.000 0.000 0.240 107 K C 0.742 177.269 176.600 -0.122 0.000 0.983 107 K CA -0.602 55.771 56.287 0.142 0.000 0.873 107 K CB 1.387 33.924 32.500 0.061 0.000 1.118 107 K HN 1.034 nan 8.250 nan 0.000 0.441 108 W N 2.210 123.254 121.300 -0.426 0.000 2.338 108 W HA -0.230 4.430 4.660 -0.000 0.000 0.304 108 W C 0.754 176.934 176.519 -0.564 0.000 1.212 108 W CA 1.789 58.597 57.345 -0.895 0.000 1.264 108 W CB 0.224 29.367 29.460 -0.529 0.000 1.142 108 W HN 0.655 nan 8.180 nan 0.000 0.512 109 E N 1.126 121.125 120.200 -0.336 0.000 2.169 109 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 109 E C 1.131 177.455 176.600 -0.461 0.000 1.016 109 E CA 2.259 58.435 56.400 -0.372 0.000 0.817 109 E CB -0.681 28.931 29.700 -0.147 0.000 0.736 109 E HN 0.573 nan 8.360 nan 0.000 0.462 110 N N -0.986 117.467 118.700 -0.413 0.000 2.338 110 N HA 0.056 4.796 4.740 -0.000 0.000 0.251 110 N C -0.821 174.425 175.510 -0.439 0.000 1.199 110 N CA -0.094 52.728 53.050 -0.379 0.000 0.879 110 N CB 0.355 38.694 38.487 -0.245 0.000 1.159 110 N HN -0.011 nan 8.380 nan 0.000 0.514 111 S N -1.033 114.287 115.700 -0.633 0.000 2.632 111 S HA 0.201 4.671 4.470 -0.000 0.000 0.267 111 S C 0.795 175.111 174.600 -0.473 0.000 1.276 111 S CA -0.556 57.286 58.200 -0.597 0.000 0.998 111 S CB 0.844 63.460 63.200 -0.973 0.000 0.953 111 S HN 0.171 nan 8.310 nan 0.000 0.547 112 H N 0.874 119.871 119.070 -0.121 0.000 2.357 112 H HA -0.028 4.528 4.556 0.000 0.000 0.301 112 H C 2.166 177.396 175.328 -0.162 0.000 1.082 112 H CA 1.510 57.521 56.048 -0.061 0.000 1.342 112 H CB -0.730 29.058 29.762 0.042 0.000 1.389 112 H HN 0.442 nan 8.280 nan 0.000 0.511 113 V N 1.275 121.120 119.914 -0.115 0.000 2.255 113 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 113 V C 2.766 178.633 176.094 -0.379 0.000 1.051 113 V CA 2.121 64.289 62.300 -0.221 0.000 1.018 113 V CB -0.523 31.152 31.823 -0.246 0.000 0.641 113 V HN 0.313 nan 8.190 nan 0.000 0.445 114 R N -0.918 119.064 120.500 -0.863 0.000 2.083 114 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 114 R C 2.467 178.518 176.300 -0.415 0.000 1.137 114 R CA 2.169 57.680 56.100 -0.982 0.000 0.951 114 R CB -0.554 28.704 30.300 -1.736 0.000 0.851 114 R HN 0.744 nan 8.270 nan 0.000 0.434 115 H N 0.272 119.079 119.070 -0.439 0.000 2.290 115 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 115 H C 1.804 177.024 175.328 -0.179 0.000 1.087 115 H CA 1.956 57.846 56.048 -0.263 0.000 1.291 115 H CB 0.172 29.820 29.762 -0.189 0.000 1.369 115 H HN 0.167 nan 8.280 nan 0.000 0.492 116 K N 0.219 120.499 120.400 -0.199 0.000 2.147 116 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 116 K C 1.808 178.319 176.600 -0.148 0.000 1.049 116 K CA 1.010 57.157 56.287 -0.234 0.000 0.936 116 K CB 0.131 32.522 32.500 -0.182 0.000 0.722 116 K HN 0.346 nan 8.250 nan 0.000 0.446 117 L N 0.831 122.008 121.223 -0.077 0.000 2.653 117 L HA 0.057 4.397 4.340 -0.000 0.000 0.231 117 L C 1.811 178.668 176.870 -0.022 0.000 1.153 117 L CA -0.075 54.813 54.840 0.081 0.000 0.933 117 L CB -0.005 42.200 42.059 0.242 0.000 1.175 117 L HN 0.168 nan 8.230 nan 0.000 0.473 118 S N -1.253 114.372 115.700 -0.125 0.000 2.406 118 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 118 S C 0.774 175.220 174.600 -0.255 0.000 1.020 118 S CA -0.077 58.012 58.200 -0.185 0.000 0.965 118 S CB -0.112 63.010 63.200 -0.130 0.000 0.798 118 S HN 0.445 nan 8.310 nan 0.000 0.488 119 C N 1.582 120.759 119.300 -0.205 0.000 2.887 119 C HA 0.680 5.140 4.460 -0.000 0.000 0.379 119 C C -1.091 173.803 174.990 -0.160 0.000 1.064 119 C CA -0.583 58.276 59.018 -0.264 0.000 1.282 119 C CB 0.343 27.920 27.740 -0.271 0.000 1.749 119 C HN 0.338 nan 8.230 nan 0.000 0.489 120 V N 6.387 126.255 119.914 -0.077 0.000 2.495 120 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 120 V C -0.232 175.790 176.094 -0.120 0.000 1.031 120 V CA -0.586 61.611 62.300 -0.171 0.000 0.871 120 V CB 1.661 33.218 31.823 -0.443 0.000 0.988 120 V HN 0.734 nan 8.190 nan 0.000 0.432 121 L N 5.561 126.748 121.223 -0.059 0.000 2.288 121 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 121 L C -0.887 175.966 176.870 -0.027 0.000 1.072 121 L CA -0.296 54.623 54.840 0.131 0.000 0.862 121 L CB 0.100 42.258 42.059 0.165 0.000 1.245 121 L HN 0.630 nan 8.230 nan 0.000 0.432 122 W N 6.408 127.755 121.300 0.077 0.000 2.287 122 W HA 0.453 5.113 4.660 -0.000 0.000 0.313 122 W C 0.035 176.543 176.519 -0.017 0.000 1.267 122 W CA -0.694 56.648 57.345 -0.005 0.000 1.201 122 W CB 0.855 30.258 29.460 -0.096 0.000 1.196 122 W HN 0.243 nan 8.180 nan 0.000 0.536 123 M N 5.558 125.295 119.600 0.229 0.000 2.027 123 M HA 0.280 4.760 4.480 -0.000 0.000 0.329 123 M C -2.486 173.908 176.300 0.155 0.000 0.971 123 M CA -2.728 52.659 55.300 0.146 0.000 0.933 123 M CB 0.548 33.207 32.600 0.098 0.000 1.392 123 M HN 0.007 nan 8.290 nan 0.000 0.394 124 P HA 0.389 nan 4.420 nan 0.000 0.271 124 P C -0.797 176.591 177.300 0.146 0.000 1.216 124 P CA -0.184 62.976 63.100 0.100 0.000 0.776 124 P CB 0.505 32.227 31.700 0.036 0.000 0.881 125 I N -2.345 118.332 120.570 0.178 0.000 2.769 125 I HA 0.490 4.659 4.170 -0.000 0.000 0.298 125 I C -0.391 175.858 176.117 0.221 0.000 1.128 125 I CA -1.228 60.237 61.300 0.277 0.000 1.031 125 I CB 2.214 40.467 38.000 0.421 0.000 1.235 125 I HN 0.103 nan 8.210 nan 0.000 0.423 126 E N 2.835 123.130 120.200 0.159 0.000 2.414 126 E HA 0.317 4.667 4.350 -0.000 0.000 0.263 126 E C 0.534 177.185 176.600 0.086 0.000 1.000 126 E CA 0.364 56.802 56.400 0.063 0.000 0.914 126 E CB 1.050 30.729 29.700 -0.035 0.000 0.948 126 E HN 0.979 nan 8.360 nan 0.000 0.444 127 G N 1.806 110.651 108.800 0.076 0.000 3.651 127 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.267 127 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.267 127 G C 0.129 175.056 174.900 0.045 0.000 1.009 127 G CA -0.257 44.900 45.100 0.095 0.000 0.866 127 G HN 0.351 nan 8.290 nan 0.000 0.488 128 S N 1.532 117.228 115.700 -0.006 0.000 2.515 128 S HA 0.075 4.545 4.470 -0.000 0.000 0.285 128 S C 1.959 176.507 174.600 -0.087 0.000 1.265 128 S CA -0.372 57.815 58.200 -0.022 0.000 1.079 128 S CB 0.877 64.039 63.200 -0.063 0.000 0.877 128 S HN 0.641 nan 8.310 nan 0.000 0.493 129 R N 3.480 123.991 120.500 0.018 0.000 2.170 129 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 129 R C 1.433 177.739 176.300 0.009 0.000 1.145 129 R CA 2.263 58.376 56.100 0.022 0.000 0.984 129 R CB -0.956 29.380 30.300 0.060 0.000 0.869 129 R HN 0.921 nan 8.270 nan 0.000 0.455 130 H N 0.002 119.079 119.070 0.013 0.000 2.556 130 H HA 0.298 4.854 4.556 -0.000 0.000 0.268 130 H C 0.352 175.679 175.328 -0.001 0.000 0.996 130 H CA 0.074 56.126 56.048 0.006 0.000 1.157 130 H CB -0.050 29.717 29.762 0.008 0.000 1.355 130 H HN 0.162 nan 8.280 nan 0.000 0.597 131 I N 2.369 122.682 120.570 -0.427 0.000 2.312 131 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 131 I C -2.337 173.681 176.117 -0.165 0.000 1.008 131 I CA -2.591 58.521 61.300 -0.313 0.000 1.226 131 I CB 1.555 39.328 38.000 -0.377 0.000 1.371 131 I HN -0.019 nan 8.210 nan 0.000 0.468 132 P HA -0.056 nan 4.420 nan 0.000 0.265 132 P C 0.710 177.946 177.300 -0.106 0.000 1.187 132 P CA -0.211 62.840 63.100 -0.082 0.000 0.766 132 P CB 0.674 32.337 31.700 -0.061 0.000 0.820 133 L N 4.736 125.917 121.223 -0.070 0.000 2.010 133 L HA -0.251 4.089 4.340 -0.000 0.000 0.219 133 L C 2.213 179.069 176.870 -0.024 0.000 1.077 133 L CA 2.016 56.845 54.840 -0.019 0.000 0.773 133 L CB -0.680 41.361 42.059 -0.031 0.000 0.892 133 L HN 0.346 nan 8.230 nan 0.000 0.436 134 R N -0.667 119.811 120.500 -0.036 0.000 2.159 134 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 134 R C 1.801 178.039 176.300 -0.102 0.000 1.131 134 R CA 1.551 57.646 56.100 -0.008 0.000 0.982 134 R CB -0.246 30.044 30.300 -0.018 0.000 0.868 134 R HN 0.579 nan 8.270 nan 0.000 0.453 135 E N -0.018 120.077 120.200 -0.175 0.000 2.489 135 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 135 E C -0.072 176.275 176.600 -0.421 0.000 1.057 135 E CA -0.098 56.156 56.400 -0.243 0.000 0.866 135 E CB 0.333 29.950 29.700 -0.139 0.000 0.916 135 E HN 0.201 nan 8.360 nan 0.000 0.500 136 R N 0.860 121.005 120.500 -0.591 0.000 2.543 136 R HA 0.211 4.551 4.340 -0.000 0.000 0.277 136 R C -0.446 175.348 176.300 -0.843 0.000 1.074 136 R CA -0.054 55.580 56.100 -0.778 0.000 1.076 136 R CB 0.411 30.011 30.300 -1.168 0.000 0.993 136 R HN 0.123 nan 8.270 nan 0.000 0.459 137 H N 1.025 119.893 119.070 -0.336 0.000 2.472 137 H HA 0.297 4.853 4.556 -0.000 0.000 0.335 137 H C 0.033 175.404 175.328 0.071 0.000 1.136 137 H CA -0.444 55.548 56.048 -0.093 0.000 1.264 137 H CB 1.033 30.778 29.762 -0.030 0.000 1.486 137 H HN 0.337 nan 8.280 nan 0.000 0.517 138 I N 1.917 122.666 120.570 0.299 0.000 2.365 138 I HA 0.260 4.429 4.170 -0.000 0.000 0.291 138 I C 1.247 177.486 176.117 0.203 0.000 1.004 138 I CA -0.156 61.320 61.300 0.294 0.000 1.311 138 I CB 1.156 39.305 38.000 0.248 0.000 1.401 138 I HN 0.681 nan 8.210 nan 0.000 0.491 139 G N 3.899 112.798 108.800 0.165 0.000 2.525 139 G HA2 0.602 4.562 3.960 -0.000 0.000 0.287 139 G HA3 0.602 4.562 3.960 -0.000 0.000 0.287 139 G C -0.438 174.523 174.900 0.102 0.000 1.350 139 G CA -0.538 44.635 45.100 0.120 0.000 1.039 139 G HN 0.753 nan 8.290 nan 0.000 0.513 140 A N 0.700 123.576 122.820 0.093 0.000 2.354 140 A HA 0.651 4.971 4.320 -0.000 0.000 0.269 140 A C -1.768 175.838 177.584 0.038 0.000 1.109 140 A CA -1.133 50.956 52.037 0.087 0.000 0.800 140 A CB 0.319 19.401 19.000 0.137 0.000 1.045 140 A HN 0.519 nan 8.150 nan 0.000 0.489 141 P HA 0.248 nan 4.420 nan 0.000 0.269 141 P C -0.869 176.395 177.300 -0.060 0.000 1.215 141 P CA 0.304 63.417 63.100 0.023 0.000 0.780 141 P CB 0.675 32.398 31.700 0.038 0.000 0.898 142 I N 2.398 122.947 120.570 -0.034 0.000 2.439 142 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 142 I C -0.287 175.995 176.117 0.276 0.000 1.023 142 I CA -0.814 60.404 61.300 -0.137 0.000 1.100 142 I CB 1.062 38.815 38.000 -0.411 0.000 1.238 142 I HN 0.180 nan 8.210 nan 0.000 0.445 143 F N 7.508 127.526 119.950 0.114 0.000 2.375 143 F HA 0.325 4.852 4.527 -0.000 0.000 0.362 143 F C -0.569 175.398 175.800 0.279 0.000 1.129 143 F CA -0.916 57.178 58.000 0.158 0.000 1.154 143 F CB 0.450 39.499 39.000 0.081 0.000 1.205 143 F HN 0.434 nan 8.300 nan 0.000 0.513 144 W N 7.571 128.835 121.300 -0.060 0.000 2.666 144 W HA 0.621 5.281 4.660 -0.000 0.000 0.334 144 W C -1.556 174.864 176.519 -0.165 0.000 1.051 144 W CA -0.970 56.359 57.345 -0.027 0.000 1.224 144 W CB 1.279 30.900 29.460 0.269 0.000 1.405 144 W HN 0.362 nan 8.180 nan 0.000 0.513 145 K N 6.375 126.274 120.400 -0.835 0.000 2.471 145 K HA 0.405 4.725 4.320 -0.000 0.000 0.252 145 K C -2.486 173.297 176.600 -1.362 0.000 0.938 145 K CA -1.950 53.761 56.287 -0.959 0.000 0.796 145 K CB 1.984 34.177 32.500 -0.512 0.000 1.161 145 K HN 0.170 nan 8.250 nan 0.000 0.425 146 P HA -0.045 nan 4.420 nan 0.000 0.268 146 P C -0.313 176.824 177.300 -0.272 0.000 1.205 146 P CA -0.209 62.441 63.100 -0.749 0.000 0.771 146 P CB 0.580 32.084 31.700 -0.327 0.000 0.858 147 T N -0.727 113.797 114.554 -0.049 0.000 2.788 147 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 147 T C 1.636 176.349 174.700 0.022 0.000 1.007 147 T CA -0.029 62.066 62.100 -0.007 0.000 1.005 147 T CB 0.333 69.232 68.868 0.051 0.000 1.012 147 T HN 0.399 nan 8.240 nan 0.000 0.530 148 A N 0.123 122.952 122.820 0.014 0.000 1.940 148 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 148 A C 2.372 179.981 177.584 0.042 0.000 1.176 148 A CA 1.539 53.589 52.037 0.022 0.000 0.631 148 A CB -0.956 18.052 19.000 0.012 0.000 0.814 148 A HN 0.934 nan 8.150 nan 0.000 0.446 149 E N -0.161 120.073 120.200 0.056 0.000 2.031 149 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 149 E C 2.258 178.933 176.600 0.125 0.000 0.994 149 E CA 1.590 58.034 56.400 0.073 0.000 0.800 149 E CB -0.268 29.475 29.700 0.072 0.000 0.752 149 E HN 0.796 nan 8.360 nan 0.000 0.447 150 Q N 0.188 120.102 119.800 0.191 0.000 2.050 150 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 150 Q C 2.182 178.363 176.000 0.301 0.000 0.980 150 Q CA 1.807 57.831 55.803 0.368 0.000 0.840 150 Q CB -0.184 28.852 28.738 0.497 0.000 0.898 150 Q HN 0.276 nan 8.270 nan 0.000 0.424 151 E N 0.870 121.187 120.200 0.194 0.000 2.110 151 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 151 E C 2.062 178.640 176.600 -0.038 0.000 0.988 151 E CA 0.941 57.430 56.400 0.148 0.000 0.804 151 E CB 0.031 29.819 29.700 0.147 0.000 0.745 151 E HN 0.135 nan 8.360 nan 0.000 0.458 152 R N 0.064 120.547 120.500 -0.027 0.000 2.073 152 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 152 R C 2.393 178.609 176.300 -0.140 0.000 1.134 152 R CA 2.001 58.040 56.100 -0.103 0.000 0.952 152 R CB -0.118 30.160 30.300 -0.036 0.000 0.850 152 R HN 0.365 nan 8.270 nan 0.000 0.433 153 Q N 0.197 119.973 119.800 -0.040 0.000 2.084 153 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 153 Q C 2.331 178.247 176.000 -0.139 0.000 0.978 153 Q CA 1.552 57.335 55.803 -0.033 0.000 0.844 153 Q CB -0.115 28.679 28.738 0.094 0.000 0.898 153 Q HN 0.362 nan 8.270 nan 0.000 0.426 154 L N 0.805 121.917 121.223 -0.186 0.000 1.994 154 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 154 L C 2.616 179.102 176.870 -0.639 0.000 1.071 154 L CA 1.429 56.086 54.840 -0.305 0.000 0.745 154 L CB -0.501 41.487 42.059 -0.118 0.000 0.892 154 L HN 0.187 nan 8.230 nan 0.000 0.431 155 K N 0.112 119.828 120.400 -1.139 0.000 2.063 155 K HA -0.295 4.025 4.320 -0.000 0.000 0.208 155 K C 2.210 178.493 176.600 -0.528 0.000 1.048 155 K CA 1.874 57.255 56.287 -1.509 0.000 0.928 155 K CB -0.132 31.462 32.500 -1.510 0.000 0.713 155 K HN 0.290 nan 8.250 nan 0.000 0.442 156 Q N 0.234 119.839 119.800 -0.325 0.000 2.050 156 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 156 Q C 1.346 177.310 176.000 -0.059 0.000 0.980 156 Q CA 2.032 57.753 55.803 -0.136 0.000 0.840 156 Q CB -0.007 28.674 28.738 -0.096 0.000 0.898 156 Q HN 0.374 nan 8.270 nan 0.000 0.424 157 D N -0.367 119.996 120.400 -0.062 0.000 2.117 157 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 157 D C 1.300 177.655 176.300 0.091 0.000 0.987 157 D CA 0.958 54.967 54.000 0.015 0.000 0.829 157 D CB -0.561 40.248 40.800 0.014 0.000 0.961 157 D HN 0.420 nan 8.370 nan 0.000 0.460 158 W N 2.091 123.312 121.300 -0.131 0.000 2.318 158 W HA -0.195 4.465 4.660 -0.000 0.000 0.313 158 W C 2.184 178.735 176.519 0.053 0.000 1.221 158 W CA 1.822 59.138 57.345 -0.049 0.000 1.266 158 W CB -0.097 29.330 29.460 -0.055 0.000 1.150 158 W HN 0.008 nan 8.180 nan 0.000 0.496 159 E N -0.497 119.849 120.200 0.243 0.000 2.072 159 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 159 E C 1.993 178.580 176.600 -0.022 0.000 0.985 159 E CA 1.462 57.925 56.400 0.105 0.000 0.801 159 E CB -0.489 29.316 29.700 0.174 0.000 0.750 159 E HN 0.471 nan 8.360 nan 0.000 0.452 160 E N 0.998 121.200 120.200 0.003 0.000 2.110 160 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 160 E C 2.059 178.646 176.600 -0.022 0.000 0.988 160 E CA 0.683 57.079 56.400 -0.006 0.000 0.804 160 E CB 0.073 29.778 29.700 0.009 0.000 0.745 160 E HN 0.207 nan 8.360 nan 0.000 0.458 161 L N -0.010 121.205 121.223 -0.014 0.000 2.095 161 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 161 L C 2.640 179.451 176.870 -0.098 0.000 1.080 161 L CA 0.497 55.333 54.840 -0.007 0.000 0.759 161 L CB -0.280 41.861 42.059 0.138 0.000 0.914 161 L HN 0.258 nan 8.230 nan 0.000 0.439 162 M N -0.491 118.963 119.600 -0.243 0.000 2.279 162 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 162 M C 1.693 177.877 176.300 -0.194 0.000 1.062 162 M CA 1.417 56.507 55.300 -0.350 0.000 1.099 162 M CB -1.043 31.056 32.600 -0.835 0.000 1.394 162 M HN 0.203 nan 8.290 nan 0.000 0.426 163 D N 0.166 120.487 120.400 -0.131 0.000 2.117 163 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 163 D C 2.057 178.324 176.300 -0.054 0.000 0.982 163 D CA 0.964 54.922 54.000 -0.070 0.000 0.828 163 D CB -0.060 40.716 40.800 -0.039 0.000 0.967 163 D HN 0.186 nan 8.370 nan 0.000 0.464 164 L N 0.893 122.084 121.223 -0.053 0.000 2.046 164 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 164 L C 2.425 179.268 176.870 -0.046 0.000 1.077 164 L CA 1.047 55.863 54.840 -0.040 0.000 0.747 164 L CB -0.737 41.301 42.059 -0.036 0.000 0.896 164 L HN 0.086 nan 8.230 nan 0.000 0.432 165 I N -1.660 118.871 120.570 -0.065 0.000 2.163 165 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 165 I C 2.276 178.367 176.117 -0.044 0.000 1.081 165 I CA 0.860 62.123 61.300 -0.061 0.000 1.353 165 I CB -0.295 37.654 38.000 -0.084 0.000 1.054 165 I HN -0.000 nan 8.210 nan 0.000 0.407 166 V N 1.098 120.982 119.914 -0.050 0.000 2.626 166 V HA -0.191 3.928 4.120 -0.000 0.000 0.252 166 V C 1.958 178.042 176.094 -0.018 0.000 1.067 166 V CA 1.295 63.577 62.300 -0.029 0.000 1.081 166 V CB -0.394 31.411 31.823 -0.031 0.000 0.686 166 V HN 0.390 nan 8.190 nan 0.000 0.468 167 L N 0.463 121.674 121.223 -0.021 0.000 2.629 167 L HA 0.341 4.681 4.340 -0.000 0.000 0.230 167 L C 1.509 178.372 176.870 -0.012 0.000 1.151 167 L CA 0.602 55.434 54.840 -0.013 0.000 0.924 167 L CB -0.567 41.484 42.059 -0.013 0.000 1.137 167 L HN 0.502 nan 8.230 nan 0.000 0.457 168 G N 1.317 110.109 108.800 -0.014 0.000 2.272 168 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 168 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 168 G C 0.428 175.321 174.900 -0.013 0.000 1.067 168 G CA 0.173 45.266 45.100 -0.012 0.000 0.902 168 G HN 0.511 nan 8.290 nan 0.000 0.500 169 K N -0.356 120.034 120.400 -0.017 0.000 2.699 169 K HA 0.395 4.715 4.320 -0.000 0.000 0.210 169 K C 2.010 178.598 176.600 -0.019 0.000 1.076 169 K CA -0.495 55.782 56.287 -0.016 0.000 1.109 169 K CB 0.294 32.785 32.500 -0.016 0.000 0.862 169 K HN 0.389 nan 8.250 nan 0.000 0.470 170 L N 0.604 121.815 121.223 -0.021 0.000 2.187 170 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 170 L C 1.051 177.909 176.870 -0.019 0.000 1.100 170 L CA 1.531 56.357 54.840 -0.024 0.000 0.765 170 L CB -0.597 41.448 42.059 -0.023 0.000 0.904 170 L HN 0.291 nan 8.230 nan 0.000 0.437 171 D N -0.399 119.993 120.400 -0.014 0.000 2.182 171 D HA -0.222 4.418 4.640 -0.000 0.000 0.201 171 D C 2.127 178.421 176.300 -0.011 0.000 0.986 171 D CA 0.930 54.923 54.000 -0.012 0.000 0.847 171 D CB -0.118 40.677 40.800 -0.009 0.000 0.942 171 D HN 0.402 nan 8.370 nan 0.000 0.467 172 Q N -0.108 119.685 119.800 -0.012 0.000 2.378 172 Q HA 0.082 4.422 4.340 -0.000 0.000 0.205 172 Q C 0.281 176.274 176.000 -0.011 0.000 0.954 172 Q CA 0.188 55.985 55.803 -0.010 0.000 0.901 172 Q CB 0.270 29.002 28.738 -0.009 0.000 0.981 172 Q HN 0.394 nan 8.270 nan 0.000 0.483 173 I N 1.043 121.603 120.570 -0.015 0.000 2.598 173 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 173 I C 0.372 176.481 176.117 -0.013 0.000 1.140 173 I CA 0.383 61.673 61.300 -0.016 0.000 1.420 173 I CB 0.739 38.722 38.000 -0.028 0.000 1.387 173 I HN -0.090 nan 8.210 nan 0.000 0.553 174 T N 3.735 118.285 114.554 -0.007 0.000 2.865 174 T HA 0.530 4.880 4.350 -0.000 0.000 0.294 174 T C 0.686 175.386 174.700 -0.001 0.000 1.119 174 T CA -0.111 61.985 62.100 -0.007 0.000 1.007 174 T CB 1.794 70.660 68.868 -0.004 0.000 1.225 174 T HN 0.615 nan 8.240 nan 0.000 0.515 175 A N 1.360 124.177 122.820 -0.005 0.000 2.209 175 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 175 A C 1.920 179.515 177.584 0.017 0.000 1.158 175 A CA 0.875 52.913 52.037 0.001 0.000 0.742 175 A CB -0.380 18.605 19.000 -0.024 0.000 0.790 175 A HN 0.787 nan 8.150 nan 0.000 0.472 176 R N -0.522 119.986 120.500 0.014 0.000 2.307 176 R HA 0.195 4.535 4.340 -0.000 0.000 0.199 176 R C -0.174 176.142 176.300 0.026 0.000 1.000 176 R CA 0.180 56.292 56.100 0.020 0.000 1.023 176 R CB -0.163 30.145 30.300 0.013 0.000 0.908 176 R HN 0.460 nan 8.270 nan 0.000 0.473 177 I N 0.916 121.503 120.570 0.028 0.000 2.428 177 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 177 I C 0.592 176.739 176.117 0.050 0.000 1.019 177 I CA 0.089 61.408 61.300 0.032 0.000 1.351 177 I CB 1.395 39.410 38.000 0.026 0.000 1.412 177 I HN 0.228 nan 8.210 nan 0.000 0.513 178 G N 4.948 113.776 108.800 0.046 0.000 2.906 178 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.686 178 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.686 178 G C 0.204 175.132 174.900 0.046 0.000 1.170 178 G CA -0.193 44.939 45.100 0.053 0.000 0.775 178 G HN 0.764 nan 8.290 nan 0.000 0.630 179 E N 0.502 120.724 120.200 0.036 0.000 2.060 179 E HA -0.050 4.299 4.350 -0.000 0.000 0.189 179 E C 2.123 178.757 176.600 0.057 0.000 0.974 179 E CA 2.186 58.612 56.400 0.044 0.000 0.808 179 E CB -0.175 29.549 29.700 0.040 0.000 0.768 179 E HN 1.433 nan 8.360 nan 0.000 0.453 180 V N -2.318 117.611 119.914 0.025 0.000 3.548 180 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 180 V C 0.861 176.904 176.094 -0.084 0.000 1.446 180 V CA -0.275 62.027 62.300 0.003 0.000 1.023 180 V CB 0.278 32.088 31.823 -0.021 0.000 0.820 180 V HN 0.147 nan 8.190 nan 0.000 0.438 181 M N 2.197 121.775 119.600 -0.036 0.000 2.457 181 M HA 0.624 5.104 4.480 -0.000 0.000 0.300 181 M C -1.357 175.035 176.300 0.154 0.000 1.141 181 M CA -0.290 55.037 55.300 0.046 0.000 0.901 181 M CB 2.386 34.996 32.600 0.016 0.000 1.687 181 M HN 0.549 nan 8.290 nan 0.000 0.449 182 Q N 3.332 123.272 119.800 0.233 0.000 2.605 182 Q HA 0.743 5.082 4.340 -0.000 0.000 0.296 182 Q C -1.868 174.294 176.000 0.270 0.000 1.056 182 Q CA -1.184 54.745 55.803 0.210 0.000 0.778 182 Q CB 2.289 31.108 28.738 0.134 0.000 1.497 182 Q HN 0.733 nan 8.270 nan 0.000 0.443 183 L N 1.225 122.533 121.223 0.142 0.000 2.333 183 L HA 0.654 4.994 4.340 -0.000 0.000 0.280 183 L C -0.302 176.608 176.870 0.067 0.000 1.004 183 L CA -0.612 54.272 54.840 0.074 0.000 0.820 183 L CB 1.524 43.536 42.059 -0.078 0.000 1.247 183 L HN 0.605 nan 8.230 nan 0.000 0.416 184 R N 2.701 123.277 120.500 0.126 0.000 2.905 184 R HA 0.590 4.930 4.340 -0.000 0.000 0.260 184 R C -2.693 173.656 176.300 0.082 0.000 1.086 184 R CA -2.067 54.014 56.100 -0.032 0.000 0.978 184 R CB 1.596 31.664 30.300 -0.387 0.000 1.215 184 R HN 0.239 nan 8.270 nan 0.000 0.480 185 P HA 0.102 nan 4.420 nan 0.000 0.272 185 P C -0.970 176.404 177.300 0.124 0.000 1.230 185 P CA -0.093 63.036 63.100 0.048 0.000 0.788 185 P CB 0.525 32.225 31.700 0.001 0.000 0.949 186 K N 1.016 121.465 120.400 0.082 0.000 2.761 186 K HA 0.672 4.992 4.320 -0.000 0.000 0.257 186 K C -0.804 175.780 176.600 -0.026 0.000 1.053 186 K CA -0.232 56.076 56.287 0.034 0.000 1.035 186 K CB 0.393 32.916 32.500 0.040 0.000 1.267 186 K HN 0.682 nan 8.250 nan 0.000 0.505 187 G N 0.773 109.550 108.800 -0.039 0.000 2.341 187 G HA2 0.437 4.397 3.960 -0.000 0.000 0.299 187 G HA3 0.437 4.397 3.960 -0.000 0.000 0.299 187 G C -0.007 174.874 174.900 -0.032 0.000 1.274 187 G CA -0.146 44.932 45.100 -0.037 0.000 0.853 187 G HN 0.427 nan 8.290 nan 0.000 0.493 188 A N -0.406 122.400 122.820 -0.024 0.000 1.902 188 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 188 A C 1.103 178.678 177.584 -0.014 0.000 1.181 188 A CA 2.731 54.758 52.037 -0.018 0.000 0.623 188 A CB -0.736 18.255 19.000 -0.014 0.000 0.818 188 A HN 1.943 nan 8.150 nan 0.000 0.443 189 N N -4.128 114.565 118.700 -0.012 0.000 3.387 189 N HA 0.103 4.843 4.740 -0.000 0.000 0.294 189 N C 0.121 175.625 175.510 -0.009 0.000 1.519 189 N CA 0.183 53.228 53.050 -0.010 0.000 0.875 189 N CB -0.065 38.418 38.487 -0.008 0.000 1.657 189 N HN 0.047 nan 8.380 nan 0.000 0.527 190 S N -1.417 114.278 115.700 -0.008 0.000 2.603 190 S HA 0.045 4.515 4.470 -0.000 0.000 0.229 190 S C 0.898 175.494 174.600 -0.007 0.000 0.972 190 S CA 0.325 58.520 58.200 -0.008 0.000 0.935 190 S CB -0.471 62.724 63.200 -0.008 0.000 0.769 190 S HN 0.542 nan 8.310 nan 0.000 0.536 191 R N 0.878 121.375 120.500 -0.006 0.000 2.312 191 R HA 0.433 4.773 4.340 -0.000 0.000 0.205 191 R C 0.864 177.161 176.300 -0.005 0.000 0.904 191 R CA 0.348 56.445 56.100 -0.005 0.000 1.052 191 R CB 0.037 30.334 30.300 -0.005 0.000 1.014 191 R HN 0.445 nan 8.270 nan 0.000 0.503 192 A N 1.343 124.159 122.820 -0.006 0.000 2.466 192 A HA 0.354 4.674 4.320 -0.000 0.000 0.238 192 A C 0.287 177.868 177.584 -0.004 0.000 1.074 192 A CA -0.128 51.905 52.037 -0.006 0.000 0.774 192 A CB 0.333 19.328 19.000 -0.008 0.000 1.015 192 A HN 0.101 nan 8.150 nan 0.000 0.498 193 V N -1.348 118.564 119.914 -0.003 0.000 3.087 193 V HA 0.937 5.057 4.120 -0.000 0.000 0.306 193 V C -0.378 175.716 176.094 0.000 0.000 1.187 193 V CA 0.000 62.299 62.300 -0.002 0.000 0.999 193 V CB 1.353 33.175 31.823 -0.002 0.000 1.049 193 V HN 1.309 nan 8.190 nan 0.000 0.431 194 T N 0.909 115.464 114.554 0.002 0.000 2.792 194 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 194 T C -1.270 173.433 174.700 0.005 0.000 1.310 194 T CA -0.721 61.382 62.100 0.005 0.000 1.007 194 T CB 1.981 70.854 68.868 0.008 0.000 1.335 194 T HN 0.878 nan 8.240 nan 0.000 0.504 195 K N 1.462 121.867 120.400 0.009 0.000 2.350 195 K HA 0.604 4.924 4.320 -0.000 0.000 0.279 195 K C 0.454 177.059 176.600 0.008 0.000 1.027 195 K CA -0.203 56.089 56.287 0.008 0.000 0.969 195 K CB 0.922 33.429 32.500 0.012 0.000 0.954 195 K HN 0.796 nan 8.250 nan 0.000 0.474 196 G N 1.167 109.970 108.800 0.004 0.000 2.866 196 G HA2 0.638 4.598 3.960 -0.000 0.000 0.289 196 G HA3 0.638 4.598 3.960 -0.000 0.000 0.289 196 G C -1.096 173.804 174.900 0.000 0.000 1.396 196 G CA -0.785 44.315 45.100 0.001 0.000 0.848 196 G HN 0.420 nan 8.290 nan 0.000 0.515 197 I N 1.111 121.679 120.570 -0.003 0.000 2.354 197 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 197 I C 1.046 177.160 176.117 -0.005 0.000 0.989 197 I CA -0.580 60.719 61.300 -0.002 0.000 1.188 197 I CB 1.741 39.740 38.000 -0.002 0.000 1.342 197 I HN 0.588 nan 8.210 nan 0.000 0.457 198 G N 4.214 113.012 108.800 -0.003 0.000 2.543 198 G HA2 0.232 4.192 3.960 -0.000 0.000 0.290 198 G HA3 0.232 4.192 3.960 -0.000 0.000 0.290 198 G C 0.582 175.480 174.900 -0.004 0.000 1.310 198 G CA -0.480 44.617 45.100 -0.004 0.000 1.025 198 G HN 0.666 nan 8.290 nan 0.000 0.502 199 K N -0.236 120.161 120.400 -0.004 0.000 2.211 199 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 199 K C 1.180 177.778 176.600 -0.002 0.000 1.047 199 K CA 1.174 57.459 56.287 -0.004 0.000 0.935 199 K CB 0.061 32.559 32.500 -0.003 0.000 0.728 199 K HN 0.268 nan 8.250 nan 0.000 0.452 200 N N -0.356 118.344 118.700 -0.001 0.000 2.235 200 N HA 0.043 4.783 4.740 -0.000 0.000 0.209 200 N C 0.617 176.127 175.510 0.000 0.000 1.122 200 N CA 0.754 53.804 53.050 -0.000 0.000 0.845 200 N CB 1.410 39.897 38.487 0.000 0.000 1.004 200 N HN 0.363 nan 8.380 nan 0.000 0.499 201 G N 1.518 110.318 108.800 -0.000 0.000 2.159 201 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 201 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 201 G C 0.030 174.931 174.900 0.002 0.000 0.977 201 G CA 0.362 45.463 45.100 0.001 0.000 0.652 201 G HN 0.491 nan 8.290 nan 0.000 0.531 202 E N 0.876 121.077 120.200 0.002 0.000 2.283 202 E HA 0.534 4.883 4.350 -0.000 0.000 0.271 202 E C 0.229 176.830 176.600 0.002 0.000 1.031 202 E CA -1.083 55.318 56.400 0.002 0.000 0.868 202 E CB 1.148 30.849 29.700 0.002 0.000 1.094 202 E HN 0.348 nan 8.360 nan 0.000 0.401 203 I N 2.940 123.512 120.570 0.004 0.000 2.533 203 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 203 I C 0.549 176.667 176.117 0.003 0.000 1.109 203 I CA -0.085 61.218 61.300 0.004 0.000 1.412 203 I CB 0.032 38.036 38.000 0.006 0.000 1.396 203 I HN 0.465 nan 8.210 nan 0.000 0.543 204 I N 1.986 122.557 120.570 0.002 0.000 3.206 204 I HA 0.611 4.781 4.170 -0.000 0.000 0.313 204 I C -1.115 175.002 176.117 0.001 0.000 1.103 204 I CA -1.069 60.231 61.300 0.000 0.000 0.985 204 I CB 1.966 39.965 38.000 -0.001 0.000 1.240 204 I HN 0.202 nan 8.210 nan 0.000 0.464 205 D N 1.666 122.066 120.400 -0.000 0.000 2.198 205 D HA 0.582 5.222 4.640 -0.000 0.000 0.245 205 D C -0.577 175.721 176.300 -0.002 0.000 1.079 205 D CA 0.274 54.274 54.000 -0.000 0.000 0.854 205 D CB 1.927 42.726 40.800 -0.001 0.000 1.148 205 D HN 0.690 nan 8.370 nan 0.000 0.456 206 T N 1.143 115.696 114.554 -0.003 0.000 2.821 206 T HA 0.317 4.667 4.350 -0.000 0.000 0.306 206 T C -1.293 173.403 174.700 -0.005 0.000 1.313 206 T CA -0.719 61.378 62.100 -0.005 0.000 1.012 206 T CB 1.003 69.867 68.868 -0.008 0.000 1.298 206 T HN 0.171 nan 8.240 nan 0.000 0.502 207 L N 4.470 125.688 121.223 -0.007 0.000 2.513 207 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 207 L C -2.281 174.587 176.870 -0.005 0.000 1.187 207 L CA -0.753 54.084 54.840 -0.006 0.000 0.895 207 L CB 0.101 42.156 42.059 -0.007 0.000 1.147 207 L HN 0.413 nan 8.230 nan 0.000 0.483 208 P HA 0.179 nan 4.420 nan 0.000 0.271 208 P C -0.979 176.329 177.300 0.013 0.000 1.220 208 P CA 0.147 63.251 63.100 0.005 0.000 0.768 208 P CB 0.524 32.229 31.700 0.007 0.000 0.848 209 L N 2.333 123.558 121.223 0.003 0.000 2.322 209 L HA 0.844 5.184 4.340 -0.000 0.000 0.269 209 L C 0.853 177.743 176.870 0.034 0.000 1.012 209 L CA -0.648 54.197 54.840 0.009 0.000 0.815 209 L CB 2.064 44.083 42.059 -0.066 0.000 1.295 209 L HN 0.415 nan 8.230 nan 0.000 0.438 210 G N 0.124 109.014 108.800 0.149 0.000 2.563 210 G HA2 0.641 4.601 3.960 -0.000 0.000 0.302 210 G HA3 0.641 4.601 3.960 -0.000 0.000 0.302 210 G C -1.600 173.372 174.900 0.119 0.000 1.301 210 G CA -0.404 44.820 45.100 0.206 0.000 0.965 210 G HN 0.175 nan 8.290 nan 0.000 0.480 211 F N 0.800 120.799 119.950 0.082 0.000 2.420 211 F HA 0.519 5.046 4.527 -0.000 0.000 0.352 211 F C -0.332 175.414 175.800 -0.089 0.000 1.108 211 F CA -0.082 57.963 58.000 0.075 0.000 1.162 211 F CB 1.063 40.091 39.000 0.047 0.000 1.118 211 F HN 0.229 nan 8.300 nan 0.000 0.510 212 Y N 3.036 123.510 120.300 0.290 0.000 2.462 212 Y HA 0.531 5.080 4.550 -0.000 0.000 0.346 212 Y C -0.410 175.583 175.900 0.154 0.000 0.976 212 Y CA -1.199 57.031 58.100 0.217 0.000 1.044 212 Y CB 1.403 39.990 38.460 0.211 0.000 1.230 212 Y HN 0.272 nan 8.280 nan 0.000 0.455 213 L N 4.103 125.488 121.223 0.269 0.000 2.305 213 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 213 L C 0.373 177.360 176.870 0.195 0.000 1.085 213 L CA -0.607 54.326 54.840 0.156 0.000 0.813 213 L CB 0.619 42.795 42.059 0.194 0.000 1.157 213 L HN 0.572 nan 8.230 nan 0.000 0.436 214 R N 2.205 122.796 120.500 0.151 0.000 2.738 214 R HA 0.064 4.404 4.340 -0.000 0.000 0.268 214 R C 0.944 177.328 176.300 0.139 0.000 1.062 214 R CA -0.373 55.816 56.100 0.148 0.000 1.158 214 R CB 0.726 31.104 30.300 0.131 0.000 1.046 214 R HN 0.530 nan 8.270 nan 0.000 0.493 215 K N 1.695 122.158 120.400 0.104 0.000 2.280 215 K HA -0.191 4.129 4.320 -0.000 0.000 0.202 215 K C 1.357 177.940 176.600 -0.029 0.000 1.047 215 K CA 1.554 57.852 56.287 0.017 0.000 0.942 215 K CB 0.087 32.639 32.500 0.085 0.000 0.739 215 K HN 0.495 nan 8.250 nan 0.000 0.457 216 E N 0.335 120.596 120.200 0.102 0.000 2.107 216 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 216 E C 1.576 178.214 176.600 0.063 0.000 0.982 216 E CA 0.828 57.294 56.400 0.111 0.000 0.809 216 E CB -0.200 29.589 29.700 0.147 0.000 0.756 216 E HN 0.228 nan 8.360 nan 0.000 0.459 217 F N 1.433 121.352 119.950 -0.052 0.000 2.113 217 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 217 F C 2.289 177.958 175.800 -0.218 0.000 1.103 217 F CA 1.870 59.822 58.000 -0.079 0.000 1.248 217 F CB -0.501 38.484 39.000 -0.025 0.000 0.999 217 F HN 0.055 nan 8.300 nan 0.000 0.475 218 T N -1.513 112.932 114.554 -0.183 0.000 2.951 218 T HA 0.009 4.358 4.350 -0.000 0.000 0.268 218 T C 2.110 176.482 174.700 -0.548 0.000 1.073 218 T CA 0.760 62.541 62.100 -0.532 0.000 1.134 218 T CB -0.945 67.627 68.868 -0.493 0.000 0.884 218 T HN 0.257 nan 8.240 nan 0.000 0.479 219 A N 1.671 124.243 122.820 -0.413 0.000 1.930 219 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 219 A C 2.458 179.882 177.584 -0.266 0.000 1.175 219 A CA 1.668 53.478 52.037 -0.379 0.000 0.627 219 A CB -0.883 17.900 19.000 -0.361 0.000 0.815 219 A HN 0.664 nan 8.150 nan 0.000 0.443 220 Q N -0.140 119.498 119.800 -0.271 0.000 2.084 220 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 220 Q C 1.909 177.741 176.000 -0.280 0.000 0.978 220 Q CA 1.861 57.526 55.803 -0.231 0.000 0.844 220 Q CB -0.304 28.283 28.738 -0.251 0.000 0.898 220 Q HN 0.678 nan 8.270 nan 0.000 0.426 221 I N 0.608 120.889 120.570 -0.481 0.000 2.226 221 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 221 I C 2.273 178.207 176.117 -0.304 0.000 1.100 221 I CA 0.991 61.987 61.300 -0.507 0.000 1.374 221 I CB -0.223 37.178 38.000 -0.998 0.000 1.057 221 I HN 0.307 nan 8.210 nan 0.000 0.413 222 L N 0.321 121.353 121.223 -0.319 0.000 2.027 222 L HA -0.222 4.117 4.340 -0.000 0.000 0.206 222 L C 2.371 179.246 176.870 0.008 0.000 1.074 222 L CA 1.610 56.365 54.840 -0.142 0.000 0.745 222 L CB -0.750 41.197 42.059 -0.187 0.000 0.898 222 L HN 0.326 nan 8.230 nan 0.000 0.433 223 N N 0.492 119.163 118.700 -0.047 0.000 2.120 223 N HA -0.182 4.557 4.740 -0.000 0.000 0.188 223 N C 1.759 177.276 175.510 0.011 0.000 1.024 223 N CA 1.616 54.661 53.050 -0.008 0.000 0.852 223 N CB -0.065 38.410 38.487 -0.020 0.000 1.003 223 N HN 0.267 nan 8.380 nan 0.000 0.424 224 A N -0.778 122.047 122.820 0.007 0.000 2.015 224 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 224 A C 2.054 179.696 177.584 0.096 0.000 1.163 224 A CA 0.919 52.979 52.037 0.039 0.000 0.646 224 A CB -1.025 17.998 19.000 0.039 0.000 0.806 224 A HN 0.497 nan 8.150 nan 0.000 0.448 225 F N 0.468 120.396 119.950 -0.037 0.000 2.146 225 F HA -0.051 4.476 4.527 0.000 0.000 0.298 225 F C 1.774 177.572 175.800 -0.003 0.000 1.096 225 F CA 1.400 59.395 58.000 -0.008 0.000 1.275 225 F CB -0.277 38.706 39.000 -0.028 0.000 1.008 225 F HN 0.135 nan 8.300 nan 0.000 0.480 226 L N -0.121 121.038 121.223 -0.108 0.000 2.072 226 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 226 L C 2.474 179.251 176.870 -0.155 0.000 1.079 226 L CA 1.048 55.770 54.840 -0.197 0.000 0.752 226 L CB -0.720 41.306 42.059 -0.054 0.000 0.906 226 L HN 0.030 nan 8.230 nan 0.000 0.436 227 E N 0.218 120.370 120.200 -0.080 0.000 2.153 227 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 227 E C 0.656 177.214 176.600 -0.069 0.000 0.988 227 E CA 1.528 57.894 56.400 -0.057 0.000 0.811 227 E CB -0.126 29.560 29.700 -0.024 0.000 0.746 227 E HN 0.635 nan 8.360 nan 0.000 0.466 228 T N -4.557 109.944 114.554 -0.088 0.000 4.568 228 T HA 0.045 4.394 4.350 -0.000 0.000 0.332 228 T C -0.305 174.387 174.700 -0.014 0.000 0.791 228 T CA 0.628 62.682 62.100 -0.077 0.000 2.042 228 T CB -2.213 66.620 68.868 -0.059 0.000 1.906 228 T HN 0.425 nan 8.240 nan 0.000 1.014 229 K N 0.000 120.414 120.400 0.023 0.000 2.780 229 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 229 K CA 0.000 56.326 56.287 0.064 0.000 0.838 229 K CB 0.000 32.530 32.500 0.051 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543