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 1xzn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YXXXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.098 176.300 -0.336 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 Q N 3.683 123.119 119.800 -0.606 0.000 2.465 2 Q HA 0.091 4.430 4.340 -0.002 0.000 0.237 2 Q C 0.853 176.584 176.000 -0.448 0.000 1.288 2 Q CA 0.307 55.491 55.803 -1.031 0.000 0.888 2 Q CB 0.631 29.055 28.738 -0.522 0.000 1.570 2 Q HN 0.796 nan 8.270 nan 0.000 0.532 3 K N 1.892 122.079 120.400 -0.355 0.000 2.209 3 K HA -0.071 4.247 4.320 -0.002 0.000 0.204 3 K C -0.410 176.123 176.600 -0.112 0.000 1.048 3 K CA 1.139 57.331 56.287 -0.157 0.000 0.940 3 K CB 0.183 32.630 32.500 -0.088 0.000 0.729 3 K HN 0.589 nan 8.250 nan 0.000 0.451 4 A N -0.647 122.103 122.820 -0.117 0.000 2.586 4 A HA 0.329 4.648 4.320 -0.002 0.000 0.298 4 A C -1.563 176.003 177.584 -0.031 0.000 1.013 4 A CA -0.855 51.146 52.037 -0.060 0.000 0.707 4 A CB 1.136 20.115 19.000 -0.034 0.000 1.276 4 A HN -0.099 nan 8.150 nan 0.000 0.414 5 V N 2.835 122.739 119.914 -0.017 0.000 2.406 5 V HA 0.390 4.509 4.120 -0.002 0.000 0.272 5 V C 1.302 177.399 176.094 0.005 0.000 1.043 5 V CA 0.498 62.800 62.300 0.003 0.000 0.915 5 V CB 1.168 32.992 31.823 0.002 0.000 0.988 5 V HN 1.485 nan 8.190 nan 0.000 0.466 6 V N 1.858 121.780 119.914 0.012 0.000 3.661 6 V HA 0.460 4.579 4.120 -0.002 0.000 0.271 6 V C 0.416 176.515 176.094 0.009 0.000 1.315 6 V CA 0.449 62.754 62.300 0.009 0.000 1.072 6 V CB -0.115 31.715 31.823 0.010 0.000 0.830 6 V HN 0.689 nan 8.190 nan 0.000 0.443 7 M N 2.348 121.955 119.600 0.012 0.000 2.277 7 M HA 0.470 4.948 4.480 -0.002 0.000 0.282 7 M C -1.703 174.603 176.300 0.009 0.000 1.074 7 M CA -0.483 54.823 55.300 0.010 0.000 0.954 7 M CB 2.521 35.128 32.600 0.012 0.000 1.672 7 M HN 0.408 nan 8.290 nan 0.000 0.471 8 D N 0.423 120.826 120.400 0.006 0.000 2.549 8 D HA 0.186 4.825 4.640 -0.002 0.000 0.270 8 D C 0.723 177.024 176.300 0.003 0.000 1.181 8 D CA -0.598 53.405 54.000 0.004 0.000 1.070 8 D CB 0.609 41.410 40.800 0.002 0.000 1.154 8 D HN 0.701 nan 8.370 nan 0.000 0.602 9 E N -0.929 119.271 120.200 -0.000 0.000 2.130 9 E HA -0.344 4.004 4.350 -0.002 0.000 0.196 9 E C 1.727 178.328 176.600 0.000 0.000 0.998 9 E CA 1.261 57.660 56.400 -0.002 0.000 0.806 9 E CB 0.074 29.771 29.700 -0.005 0.000 0.738 9 E HN 0.571 nan 8.360 nan 0.000 0.459 10 Q N -0.339 119.462 119.800 0.001 0.000 2.050 10 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 10 Q C 2.110 178.114 176.000 0.005 0.000 0.980 10 Q CA 1.499 57.303 55.803 0.003 0.000 0.840 10 Q CB -0.165 28.575 28.738 0.002 0.000 0.898 10 Q HN 0.366 nan 8.270 nan 0.000 0.424 11 A N 0.556 123.379 122.820 0.006 0.000 1.902 11 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 11 A C 1.960 179.551 177.584 0.011 0.000 1.181 11 A CA 1.235 53.277 52.037 0.009 0.000 0.623 11 A CB -0.652 18.354 19.000 0.009 0.000 0.818 11 A HN 0.452 nan 8.150 nan 0.000 0.443 12 I N -1.121 119.455 120.570 0.009 0.000 2.179 12 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 12 I C 2.727 178.850 176.117 0.010 0.000 1.088 12 I CA 1.710 63.016 61.300 0.010 0.000 1.357 12 I CB -0.362 37.642 38.000 0.007 0.000 1.051 12 I HN 0.362 nan 8.210 nan 0.000 0.409 13 R N 1.173 121.678 120.500 0.008 0.000 2.083 13 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 13 R C 2.475 178.784 176.300 0.015 0.000 1.137 13 R CA 1.618 57.724 56.100 0.009 0.000 0.951 13 R CB -0.109 30.195 30.300 0.006 0.000 0.851 13 R HN 0.285 nan 8.270 nan 0.000 0.434 14 R N -0.405 120.104 120.500 0.016 0.000 2.148 14 R HA -0.015 4.323 4.340 -0.002 0.000 0.223 14 R C 2.216 178.532 176.300 0.027 0.000 1.088 14 R CA 0.926 57.039 56.100 0.021 0.000 0.985 14 R CB -0.128 30.181 30.300 0.015 0.000 0.880 14 R HN 0.262 nan 8.270 nan 0.000 0.451 15 A N 1.412 124.246 122.820 0.023 0.000 1.873 15 A HA -0.087 4.232 4.320 -0.002 0.000 0.215 15 A C 2.134 179.733 177.584 0.027 0.000 1.186 15 A CA 0.963 53.017 52.037 0.028 0.000 0.616 15 A CB -0.462 18.553 19.000 0.026 0.000 0.823 15 A HN 0.154 nan 8.150 nan 0.000 0.442 16 L N -0.548 120.685 121.223 0.016 0.000 2.191 16 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 16 L C 2.652 179.519 176.870 -0.005 0.000 1.103 16 L CA 1.521 56.361 54.840 -0.001 0.000 0.769 16 L CB -0.775 41.281 42.059 -0.005 0.000 0.908 16 L HN 0.347 nan 8.230 nan 0.000 0.438 17 T N -1.008 113.561 114.554 0.025 0.000 2.770 17 T HA -0.151 4.197 4.350 -0.002 0.000 0.263 17 T C 2.091 176.877 174.700 0.142 0.000 1.039 17 T CA 0.840 62.978 62.100 0.064 0.000 1.142 17 T CB -0.147 68.775 68.868 0.090 0.000 0.868 17 T HN 0.216 nan 8.240 nan 0.000 0.435 18 R N 1.050 121.617 120.500 0.112 0.000 2.083 18 R HA -0.037 4.302 4.340 -0.002 0.000 0.237 18 R C 2.399 178.751 176.300 0.086 0.000 1.137 18 R CA 1.416 57.587 56.100 0.119 0.000 0.951 18 R CB -0.784 29.557 30.300 0.068 0.000 0.851 18 R HN 0.415 nan 8.270 nan 0.000 0.434 19 I N 1.052 121.634 120.570 0.022 0.000 2.194 19 I HA -0.307 3.862 4.170 -0.002 0.000 0.246 19 I C 2.615 178.611 176.117 -0.201 0.000 1.093 19 I CA 1.479 62.734 61.300 -0.075 0.000 1.355 19 I CB -0.453 37.502 38.000 -0.075 0.000 1.046 19 I HN 0.262 nan 8.210 nan 0.000 0.413 20 A N 0.028 122.756 122.820 -0.154 0.000 1.908 20 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 20 A C 2.199 179.624 177.584 -0.264 0.000 1.181 20 A CA 1.627 53.522 52.037 -0.237 0.000 0.627 20 A CB -0.918 17.934 19.000 -0.245 0.000 0.818 20 A HN 0.449 nan 8.150 nan 0.000 0.445 21 H N -0.682 118.336 119.070 -0.086 0.000 2.428 21 H HA -0.044 4.510 4.556 -0.003 0.000 0.296 21 H C 2.011 177.311 175.328 -0.047 0.000 1.062 21 H CA 1.560 57.576 56.048 -0.053 0.000 1.350 21 H CB -0.031 29.716 29.762 -0.024 0.000 1.403 21 H HN 0.682 nan 8.280 nan 0.000 0.533 22 E N 0.452 120.680 120.200 0.047 0.000 2.072 22 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 22 E C 2.315 178.920 176.600 0.008 0.000 0.985 22 E CA 0.531 56.985 56.400 0.090 0.000 0.801 22 E CB 0.093 29.921 29.700 0.214 0.000 0.750 22 E HN 0.380 nan 8.360 nan 0.000 0.452 23 I N 0.933 121.287 120.570 -0.360 0.000 2.179 23 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 23 I C 2.333 178.392 176.117 -0.096 0.000 1.088 23 I CA 1.102 62.166 61.300 -0.392 0.000 1.357 23 I CB -0.234 37.456 38.000 -0.517 0.000 1.051 23 I HN 0.121 nan 8.210 nan 0.000 0.409 24 I N 0.483 120.996 120.570 -0.096 0.000 2.226 24 I HA -0.306 3.862 4.170 -0.002 0.000 0.245 24 I C 2.651 178.777 176.117 0.015 0.000 1.100 24 I CA 1.518 62.792 61.300 -0.043 0.000 1.374 24 I CB -0.400 37.564 38.000 -0.061 0.000 1.057 24 I HN 0.322 nan 8.210 nan 0.000 0.413 25 E N 1.297 121.524 120.200 0.045 0.000 2.031 25 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 25 E C 2.294 178.945 176.600 0.085 0.000 0.994 25 E CA 1.162 57.604 56.400 0.071 0.000 0.800 25 E CB -0.007 29.748 29.700 0.091 0.000 0.752 25 E HN 0.287 nan 8.360 nan 0.000 0.447 26 R N -0.126 120.454 120.500 0.133 0.000 2.323 26 R HA 0.059 4.398 4.340 -0.002 0.000 0.198 26 R C 0.805 177.171 176.300 0.109 0.000 0.988 26 R CA 0.469 56.654 56.100 0.141 0.000 1.041 26 R CB 0.183 30.623 30.300 0.233 0.000 0.926 26 R HN 0.176 nan 8.270 nan 0.000 0.476 27 N N 0.237 118.988 118.700 0.085 0.000 2.170 27 N HA 0.032 4.771 4.740 -0.002 0.000 0.222 27 N C -0.753 174.779 175.510 0.038 0.000 1.218 27 N CA 0.044 53.130 53.050 0.059 0.000 0.889 27 N CB 0.851 39.369 38.487 0.051 0.000 1.083 27 N HN -0.018 nan 8.380 nan 0.000 0.520 28 K N 1.056 121.478 120.400 0.038 0.000 3.311 28 K HA -0.203 4.115 4.320 -0.002 0.000 0.270 28 K C 0.382 176.994 176.600 0.019 0.000 0.927 28 K CA 0.636 56.940 56.287 0.028 0.000 0.706 28 K CB -1.402 31.114 32.500 0.026 0.000 1.418 28 K HN 0.538 nan 8.250 nan 0.000 0.459 29 G N -0.195 108.612 108.800 0.013 0.000 2.423 29 G HA2 -0.047 3.911 3.960 -0.002 0.000 0.684 29 G HA3 -0.047 3.911 3.960 -0.002 0.000 0.684 29 G C 0.171 175.069 174.900 -0.004 0.000 1.309 29 G CA -0.482 44.620 45.100 0.002 0.000 0.950 29 G HN 0.482 nan 8.290 nan 0.000 0.587 30 I N -2.399 118.163 120.570 -0.013 0.000 3.956 30 I HA 0.328 4.496 4.170 -0.002 0.000 0.333 30 I C 0.488 176.600 176.117 -0.008 0.000 1.302 30 I CA -0.055 61.234 61.300 -0.019 0.000 1.122 30 I CB 0.400 38.380 38.000 -0.034 0.000 1.013 30 I HN 0.413 nan 8.210 nan 0.000 0.405 31 D N 3.145 123.544 120.400 -0.002 0.000 2.520 31 D HA 0.037 4.675 4.640 -0.002 0.000 0.243 31 D C 1.313 177.618 176.300 0.008 0.000 1.160 31 D CA 1.811 55.813 54.000 0.003 0.000 0.877 31 D CB 0.860 41.663 40.800 0.006 0.000 1.150 31 D HN 0.609 nan 8.370 nan 0.000 0.494 32 G N 2.971 111.777 108.800 0.010 0.000 2.143 32 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.249 32 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.249 32 G C 0.418 175.329 174.900 0.018 0.000 0.981 32 G CA 0.297 45.407 45.100 0.017 0.000 0.665 32 G HN 0.649 nan 8.290 nan 0.000 0.528 33 C N -0.316 118.989 119.300 0.009 0.000 2.365 33 C HA 0.853 5.311 4.460 -0.002 0.000 0.349 33 C C 0.547 175.534 174.990 -0.006 0.000 1.191 33 C CA -0.615 58.405 59.018 0.003 0.000 2.114 33 C CB 1.646 29.381 27.740 -0.009 0.000 2.367 33 C HN 0.516 nan 8.230 nan 0.000 0.530 34 V N 2.722 122.626 119.914 -0.017 0.000 2.851 34 V HA 0.418 4.537 4.120 -0.002 0.000 0.307 34 V C -0.843 175.192 176.094 -0.098 0.000 1.129 34 V CA -0.374 61.898 62.300 -0.046 0.000 0.932 34 V CB 1.704 33.519 31.823 -0.013 0.000 1.024 34 V HN 0.675 nan 8.190 nan 0.000 0.426 35 L N 4.410 125.552 121.223 -0.135 0.000 2.265 35 L HA 0.643 4.981 4.340 -0.002 0.000 0.289 35 L C -0.646 176.068 176.870 -0.260 0.000 1.033 35 L CA -0.648 54.098 54.840 -0.157 0.000 0.814 35 L CB 1.656 43.641 42.059 -0.123 0.000 1.203 35 L HN 0.406 nan 8.230 nan 0.000 0.423 36 V N 2.513 122.250 119.914 -0.294 0.000 2.313 36 V HA 0.431 4.550 4.120 -0.002 0.000 0.278 36 V C 0.712 176.670 176.094 -0.228 0.000 1.017 36 V CA -0.628 61.421 62.300 -0.418 0.000 0.823 36 V CB 1.341 32.818 31.823 -0.577 0.000 1.010 36 V HN 0.839 nan 8.190 nan 0.000 0.443 37 G N 5.186 113.868 108.800 -0.197 0.000 2.349 37 G HA2 0.542 4.501 3.960 -0.002 0.000 0.281 37 G HA3 0.542 4.501 3.960 -0.002 0.000 0.281 37 G C -0.231 174.612 174.900 -0.095 0.000 1.182 37 G CA -0.455 44.568 45.100 -0.127 0.000 0.899 37 G HN 0.693 nan 8.290 nan 0.000 0.455 38 I N 3.150 123.687 120.570 -0.054 0.000 2.452 38 I HA 0.188 4.356 4.170 -0.002 0.000 0.287 38 I C 0.536 176.638 176.117 -0.023 0.000 1.079 38 I CA -0.078 61.206 61.300 -0.026 0.000 1.387 38 I CB 0.338 38.339 38.000 0.001 0.000 1.404 38 I HN 0.686 nan 8.210 nan 0.000 0.522 39 K N 2.736 123.119 120.400 -0.029 0.000 1.048 39 K HA -0.183 4.136 4.320 -0.002 0.000 0.812 39 K C 0.880 177.451 176.600 -0.048 0.000 2.054 39 K CA 0.542 56.815 56.287 -0.024 0.000 1.365 39 K CB -0.997 31.505 32.500 0.003 0.000 2.563 39 K HN 0.662 nan 8.250 nan 0.000 0.280 40 T N 1.190 115.736 114.554 -0.014 0.000 2.502 40 T HA -0.211 4.138 4.350 -0.002 0.000 0.258 40 T C 1.728 176.449 174.700 0.035 0.000 1.146 40 T CA 2.009 64.114 62.100 0.009 0.000 1.208 40 T CB -0.262 68.670 68.868 0.108 0.000 0.864 40 T HN 0.437 nan 8.240 nan 0.000 0.402 41 R N 0.777 121.374 120.500 0.162 0.000 2.152 41 R HA -0.000 4.338 4.340 -0.002 0.000 0.232 41 R C 2.821 179.192 176.300 0.120 0.000 1.117 41 R CA 0.986 57.234 56.100 0.247 0.000 0.981 41 R CB -0.671 29.716 30.300 0.145 0.000 0.870 41 R HN 0.498 nan 8.270 nan 0.000 0.451 42 G N 1.326 110.143 108.800 0.028 0.000 2.422 42 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 42 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 42 G C 1.426 176.290 174.900 -0.061 0.000 1.146 42 G CA 0.502 45.598 45.100 -0.007 0.000 0.769 42 G HN 0.173 nan 8.290 nan 0.000 0.547 43 I N -0.582 119.894 120.570 -0.156 0.000 2.252 43 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 43 I C 2.408 178.374 176.117 -0.251 0.000 1.102 43 I CA 0.895 62.037 61.300 -0.262 0.000 1.385 43 I CB -0.307 37.444 38.000 -0.415 0.000 1.064 43 I HN 0.103 nan 8.210 nan 0.000 0.414 44 Y N 0.907 121.192 120.300 -0.025 0.000 2.224 44 Y HA -0.182 4.367 4.550 -0.002 0.000 0.289 44 Y C 2.398 178.281 175.900 -0.028 0.000 1.146 44 Y CA 1.151 59.237 58.100 -0.024 0.000 1.182 44 Y CB -0.784 37.665 38.460 -0.018 0.000 0.983 44 Y HN 0.071 nan 8.280 nan 0.000 0.524 45 L N -0.838 120.451 121.223 0.109 0.000 2.017 45 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 45 L C 2.708 179.578 176.870 -0.000 0.000 1.073 45 L CA 1.158 56.026 54.840 0.048 0.000 0.745 45 L CB -0.981 41.099 42.059 0.034 0.000 0.894 45 L HN 0.214 nan 8.230 nan 0.000 0.432 46 A N 0.212 123.013 122.820 -0.031 0.000 1.940 46 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 46 A C 2.398 179.948 177.584 -0.058 0.000 1.176 46 A CA 1.736 53.734 52.037 -0.064 0.000 0.631 46 A CB -0.500 18.440 19.000 -0.100 0.000 0.814 46 A HN 0.343 nan 8.150 nan 0.000 0.446 47 R N -0.862 119.616 120.500 -0.037 0.000 2.075 47 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 47 R C 2.500 178.793 176.300 -0.011 0.000 1.126 47 R CA 1.395 57.482 56.100 -0.021 0.000 0.963 47 R CB -0.287 30.018 30.300 0.009 0.000 0.858 47 R HN 0.502 nan 8.270 nan 0.000 0.435 48 R N 0.617 121.121 120.500 0.006 0.000 2.081 48 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 48 R C 2.369 178.649 176.300 -0.033 0.000 1.131 48 R CA 1.238 57.336 56.100 -0.003 0.000 0.960 48 R CB -0.491 29.814 30.300 0.009 0.000 0.856 48 R HN 0.216 nan 8.270 nan 0.000 0.436 49 L N 0.333 121.528 121.223 -0.047 0.000 2.083 49 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 49 L C 2.734 179.551 176.870 -0.088 0.000 1.083 49 L CA 1.213 56.004 54.840 -0.080 0.000 0.752 49 L CB -0.605 41.395 42.059 -0.098 0.000 0.899 49 L HN 0.253 nan 8.230 nan 0.000 0.433 50 A N -0.289 122.488 122.820 -0.072 0.000 1.902 50 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 50 A C 2.269 179.817 177.584 -0.059 0.000 1.181 50 A CA 1.885 53.882 52.037 -0.068 0.000 0.623 50 A CB -0.505 18.460 19.000 -0.058 0.000 0.818 50 A HN 0.460 nan 8.150 nan 0.000 0.443 51 E N -0.670 119.502 120.200 -0.046 0.000 2.077 51 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 51 E C 2.286 178.855 176.600 -0.051 0.000 0.989 51 E CA 0.846 57.223 56.400 -0.038 0.000 0.800 51 E CB -0.038 29.648 29.700 -0.023 0.000 0.746 51 E HN 0.365 nan 8.360 nan 0.000 0.452 52 R N 0.407 120.868 120.500 -0.065 0.000 2.073 52 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 52 R C 2.463 178.688 176.300 -0.125 0.000 1.134 52 R CA 1.111 57.157 56.100 -0.089 0.000 0.952 52 R CB -0.878 29.360 30.300 -0.104 0.000 0.850 52 R HN 0.367 nan 8.270 nan 0.000 0.433 53 I N 1.154 121.644 120.570 -0.133 0.000 2.264 53 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 53 I C 2.554 178.612 176.117 -0.097 0.000 1.111 53 I CA 1.633 62.848 61.300 -0.141 0.000 1.382 53 I CB -0.364 37.559 38.000 -0.128 0.000 1.060 53 I HN 0.191 nan 8.210 nan 0.000 0.418 54 E N 2.124 122.281 120.200 -0.072 0.000 2.077 54 E HA -0.294 4.054 4.350 -0.002 0.000 0.193 54 E C 1.959 178.533 176.600 -0.043 0.000 0.989 54 E CA 1.658 58.028 56.400 -0.049 0.000 0.800 54 E CB -0.482 29.196 29.700 -0.038 0.000 0.746 54 E HN 0.663 nan 8.360 nan 0.000 0.452 55 Q N -0.238 119.534 119.800 -0.047 0.000 2.329 55 Q HA 0.112 4.450 4.340 -0.002 0.000 0.208 55 Q C 1.342 177.322 176.000 -0.034 0.000 0.934 55 Q CA 0.399 56.182 55.803 -0.033 0.000 0.951 55 Q CB 0.085 28.808 28.738 -0.025 0.000 1.017 55 Q HN 0.462 nan 8.270 nan 0.000 0.490 56 I N -0.637 119.899 120.570 -0.055 0.000 4.197 56 I HA 0.045 4.213 4.170 -0.002 0.000 0.307 56 I C 1.423 177.523 176.117 -0.029 0.000 1.236 56 I CA -0.025 61.246 61.300 -0.049 0.000 1.321 56 I CB 0.633 38.550 38.000 -0.138 0.000 1.309 56 I HN 0.053 nan 8.210 nan 0.000 0.450 57 E N 0.759 120.935 120.200 -0.040 0.000 2.476 57 E HA 0.192 4.540 4.350 -0.002 0.000 0.199 57 E C 1.552 178.142 176.600 -0.017 0.000 1.021 57 E CA 0.718 57.103 56.400 -0.025 0.000 0.907 57 E CB 0.888 30.569 29.700 -0.032 0.000 0.974 57 E HN 0.471 nan 8.360 nan 0.000 0.489 58 G N 1.390 110.179 108.800 -0.019 0.000 2.267 58 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.257 58 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.257 58 G C 0.549 175.440 174.900 -0.015 0.000 0.998 58 G CA 0.393 45.485 45.100 -0.014 0.000 0.620 58 G HN 0.557 nan 8.290 nan 0.000 0.529 59 A N 0.104 122.913 122.820 -0.018 0.000 2.325 59 A HA 0.869 5.188 4.320 -0.002 0.000 0.333 59 A C 0.481 178.051 177.584 -0.023 0.000 1.155 59 A CA 0.815 52.842 52.037 -0.017 0.000 0.814 59 A CB 1.235 20.227 19.000 -0.014 0.000 1.206 59 A HN 1.813 nan 8.150 nan 0.000 0.482 60 S N 0.416 116.104 115.700 -0.020 0.000 2.672 60 S HA 0.716 5.185 4.470 -0.002 0.000 0.276 60 S C -0.333 174.252 174.600 -0.024 0.000 1.207 60 S CA -0.588 57.598 58.200 -0.024 0.000 1.002 60 S CB 1.305 64.493 63.200 -0.019 0.000 0.998 60 S HN 0.795 nan 8.310 nan 0.000 0.542 61 V N 2.328 122.223 119.914 -0.032 0.000 2.555 61 V HA 0.466 4.584 4.120 -0.002 0.000 0.302 61 V C -2.385 173.691 176.094 -0.030 0.000 1.038 61 V CA -1.993 60.288 62.300 -0.032 0.000 0.887 61 V CB 1.193 32.987 31.823 -0.048 0.000 0.991 61 V HN 0.812 nan 8.190 nan 0.000 0.434 62 P HA 0.222 nan 4.420 nan 0.000 0.267 62 P C -1.020 176.253 177.300 -0.046 0.000 1.200 62 P CA 0.058 63.151 63.100 -0.011 0.000 0.772 62 P CB 0.538 32.250 31.700 0.020 0.000 0.855 63 V N 2.384 122.268 119.914 -0.050 0.000 2.588 63 V HA 0.744 4.862 4.120 -0.002 0.000 0.304 63 V C 0.526 176.548 176.094 -0.120 0.000 1.042 63 V CA -0.358 61.878 62.300 -0.107 0.000 0.877 63 V CB 1.987 33.759 31.823 -0.085 0.000 0.996 63 V HN 0.770 nan 8.190 nan 0.000 0.425 64 G N 2.230 110.849 108.800 -0.303 0.000 2.537 64 G HA2 0.682 4.641 3.960 -0.002 0.000 0.308 64 G HA3 0.682 4.641 3.960 -0.002 0.000 0.308 64 G C -0.187 174.544 174.900 -0.282 0.000 1.237 64 G CA -0.248 44.651 45.100 -0.335 0.000 0.968 64 G HN 0.638 nan 8.290 nan 0.000 0.481 65 E N -0.652 119.516 120.200 -0.054 0.000 2.176 65 E HA 0.239 4.588 4.350 -0.002 0.000 0.194 65 E C 0.392 177.001 176.600 0.015 0.000 0.947 65 E CA -0.199 56.170 56.400 -0.051 0.000 0.960 65 E CB 0.348 30.031 29.700 -0.028 0.000 1.002 65 E HN 0.455 nan 8.360 nan 0.000 0.479 66 L N 2.485 123.805 121.223 0.161 0.000 2.619 66 L HA -0.125 4.214 4.340 -0.002 0.000 0.533 66 L C -1.133 175.766 176.870 0.047 0.000 1.002 66 L CA -0.204 54.736 54.840 0.167 0.000 1.266 66 L CB 0.197 42.397 42.059 0.235 0.000 1.549 66 L HN 0.253 nan 8.230 nan 0.000 0.778 67 D N 5.507 125.913 120.400 0.010 0.000 2.168 67 D HA 0.655 5.294 4.640 -0.002 0.000 0.246 67 D C 0.221 176.487 176.300 -0.056 0.000 1.050 67 D CA -0.238 53.737 54.000 -0.042 0.000 0.857 67 D CB 1.573 42.323 40.800 -0.084 0.000 1.169 67 D HN 0.572 nan 8.370 nan 0.000 0.453 68 I N 0.103 120.652 120.570 -0.036 0.000 3.621 68 I HA 0.059 4.227 4.170 -0.002 0.000 0.271 68 I C 0.091 176.208 176.117 -0.001 0.000 0.643 68 I CA -0.498 60.802 61.300 -0.000 0.000 2.930 68 I CB -0.113 37.915 38.000 0.046 0.000 1.514 68 I HN 0.358 nan 8.210 nan 0.000 0.526 69 T N 4.699 119.269 114.554 0.027 0.000 3.318 69 T HA -0.128 4.221 4.350 -0.002 0.000 0.428 69 T C -0.186 174.548 174.700 0.057 0.000 0.768 69 T CA 0.139 62.258 62.100 0.032 0.000 2.218 69 T CB -1.606 67.269 68.868 0.010 0.000 1.689 69 T HN 0.449 nan 8.240 nan 0.000 0.671 70 L N -0.675 120.594 121.223 0.076 0.000 3.790 70 L HA -0.234 4.105 4.340 -0.002 0.000 0.602 70 L C 0.766 177.730 176.870 0.157 0.000 1.172 70 L CA 0.357 55.253 54.840 0.092 0.000 0.901 70 L CB -1.090 41.007 42.059 0.063 0.000 1.342 70 L HN 0.693 nan 8.230 nan 0.000 0.820 92 P HA 0.436 nan 4.420 nan 0.000 0.281 92 P C -1.125 176.143 177.300 -0.053 0.000 1.274 92 P CA 0.347 63.330 63.100 -0.194 0.000 0.794 92 P CB 0.114 31.683 31.700 -0.219 0.000 1.201 93 F N -4.762 115.183 119.950 -0.008 0.000 2.678 93 F HA 0.566 5.092 4.527 -0.002 0.000 0.308 93 F C -3.097 172.701 175.800 -0.004 0.000 1.118 93 F CA -3.003 54.992 58.000 -0.008 0.000 0.959 93 F CB -0.637 38.357 39.000 -0.011 0.000 1.305 93 F HN 0.063 nan 8.300 nan 0.000 0.443 94 P HA 0.301 nan 4.420 nan 0.000 0.265 94 P C -0.021 177.403 177.300 0.206 0.000 1.187 94 P CA -0.139 63.042 63.100 0.135 0.000 0.766 94 P CB 1.264 33.027 31.700 0.105 0.000 0.820 95 V N 0.583 120.563 119.914 0.111 0.000 3.261 95 V HA 0.019 4.138 4.120 -0.002 0.000 0.212 95 V C 0.546 176.683 176.094 0.072 0.000 1.381 95 V CA 0.611 62.986 62.300 0.124 0.000 1.322 95 V CB -0.340 31.536 31.823 0.088 0.000 1.188 95 V HN 0.463 nan 8.190 nan 0.000 0.520 96 T N 2.151 116.729 114.554 0.040 0.000 2.908 96 T HA 0.084 4.432 4.350 -0.002 0.000 0.301 96 T C 0.650 175.369 174.700 0.031 0.000 1.019 96 T CA 0.644 62.762 62.100 0.029 0.000 1.152 96 T CB 0.193 69.070 68.868 0.015 0.000 0.966 96 T HN 0.491 nan 8.240 nan 0.000 0.540 97 E N 0.501 120.719 120.200 0.029 0.000 3.370 97 E HA -0.179 4.170 4.350 -0.002 0.000 0.291 97 E C 0.195 176.813 176.600 0.031 0.000 0.916 97 E CA 0.980 57.395 56.400 0.026 0.000 0.981 97 E CB -0.372 29.340 29.700 0.020 0.000 1.498 97 E HN 0.481 nan 8.360 nan 0.000 0.452 98 R N 0.695 121.219 120.500 0.041 0.000 2.674 98 R HA 0.314 4.653 4.340 -0.002 0.000 0.266 98 R C 0.577 176.903 176.300 0.044 0.000 1.016 98 R CA -0.665 55.462 56.100 0.044 0.000 1.062 98 R CB 0.371 30.706 30.300 0.059 0.000 1.142 98 R HN 0.011 nan 8.270 nan 0.000 0.517 99 N N 1.641 120.364 118.700 0.039 0.000 2.521 99 N HA 0.068 4.806 4.740 -0.002 0.000 0.236 99 N C -1.135 174.398 175.510 0.039 0.000 1.067 99 N CA -0.091 52.983 53.050 0.041 0.000 0.939 99 N CB 0.690 39.202 38.487 0.040 0.000 1.201 99 N HN 0.127 nan 8.380 nan 0.000 0.511 100 V N 5.880 125.821 119.914 0.045 0.000 2.408 100 V HA 0.271 4.390 4.120 -0.002 0.000 0.267 100 V C 0.712 176.822 176.094 0.026 0.000 1.047 100 V CA -0.384 61.935 62.300 0.032 0.000 0.937 100 V CB 0.466 32.325 31.823 0.059 0.000 0.999 100 V HN 0.469 nan 8.190 nan 0.000 0.472 101 I N 6.507 127.078 120.570 0.002 0.000 2.306 101 I HA 0.322 4.491 4.170 -0.002 0.000 0.288 101 I C -0.039 176.070 176.117 -0.015 0.000 1.036 101 I CA -0.230 61.085 61.300 0.025 0.000 1.221 101 I CB 0.969 38.983 38.000 0.025 0.000 1.385 101 I HN 0.391 nan 8.210 nan 0.000 0.472 102 L N 6.892 128.121 121.223 0.009 0.000 2.380 102 L HA 0.371 4.710 4.340 -0.002 0.000 0.273 102 L C -0.319 176.555 176.870 0.008 0.000 1.138 102 L CA -0.443 54.391 54.840 -0.010 0.000 0.832 102 L CB 0.983 43.049 42.059 0.013 0.000 1.124 102 L HN 0.296 nan 8.230 nan 0.000 0.454 103 V N 1.977 121.880 119.914 -0.019 0.000 2.483 103 V HA 0.444 4.562 4.120 -0.002 0.000 0.297 103 V C -0.738 175.356 176.094 -0.001 0.000 1.027 103 V CA -0.537 61.760 62.300 -0.005 0.000 0.855 103 V CB 1.880 33.683 31.823 -0.034 0.000 0.995 103 V HN 0.670 nan 8.190 nan 0.000 0.424 104 D N 1.860 122.274 120.400 0.023 0.000 2.581 104 D HA 0.350 4.989 4.640 -0.002 0.000 0.232 104 D C 0.418 176.740 176.300 0.037 0.000 1.143 104 D CA -0.410 53.607 54.000 0.028 0.000 0.881 104 D CB 2.536 43.358 40.800 0.038 0.000 1.500 104 D HN 0.585 nan 8.370 nan 0.000 0.458 105 D N 0.446 120.869 120.400 0.037 0.000 2.162 105 D HA -0.043 4.596 4.640 -0.002 0.000 0.203 105 D C 0.270 176.592 176.300 0.036 0.000 0.967 105 D CA 0.778 54.800 54.000 0.037 0.000 0.840 105 D CB 0.164 40.986 40.800 0.036 0.000 0.972 105 D HN 0.089 nan 8.370 nan 0.000 0.482 106 V N 1.026 120.966 119.914 0.043 0.000 2.623 106 V HA 0.279 4.398 4.120 -0.002 0.000 0.304 106 V C -0.978 175.168 176.094 0.085 0.000 1.054 106 V CA -1.108 61.221 62.300 0.047 0.000 0.882 106 V CB 2.190 34.025 31.823 0.020 0.000 1.002 106 V HN 0.105 nan 8.190 nan 0.000 0.424 107 L N 5.150 126.430 121.223 0.095 0.000 2.275 107 L HA 0.579 4.918 4.340 -0.002 0.000 0.288 107 L C -0.527 176.477 176.870 0.224 0.000 1.046 107 L CA 0.533 55.451 54.840 0.130 0.000 0.805 107 L CB 0.595 42.709 42.059 0.092 0.000 1.193 107 L HN 0.663 nan 8.230 nan 0.000 0.426 108 F N 1.487 121.462 119.950 0.042 0.000 2.021 108 F HA 0.087 4.613 4.527 -0.002 0.000 0.211 108 F C 1.692 177.531 175.800 0.065 0.000 1.258 108 F CA 0.348 58.386 58.000 0.063 0.000 1.286 108 F CB 0.655 39.690 39.000 0.058 0.000 1.870 108 F HN 0.494 nan 8.300 nan 0.000 0.187 109 T N -1.466 112.939 114.554 -0.250 0.000 2.951 109 T HA 0.164 4.512 4.350 -0.002 0.000 0.268 109 T C 1.495 176.141 174.700 -0.089 0.000 1.073 109 T CA 1.253 63.167 62.100 -0.309 0.000 1.134 109 T CB -0.197 68.409 68.868 -0.436 0.000 0.884 109 T HN 1.149 nan 8.240 nan 0.000 0.479 110 G N 1.356 110.147 108.800 -0.015 0.000 2.175 110 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.244 110 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.244 110 G C 1.039 175.940 174.900 0.001 0.000 0.982 110 G CA 0.340 45.446 45.100 0.010 0.000 0.641 110 G HN 0.552 nan 8.290 nan 0.000 0.527 111 R N -0.030 120.459 120.500 -0.018 0.000 2.115 111 R HA 0.028 4.367 4.340 -0.002 0.000 0.230 111 R C 2.666 178.975 176.300 0.016 0.000 1.111 111 R CA 1.834 57.928 56.100 -0.010 0.000 0.976 111 R CB -0.438 29.844 30.300 -0.029 0.000 0.870 111 R HN 0.421 nan 8.270 nan 0.000 0.445 112 T N 0.389 114.961 114.554 0.029 0.000 2.777 112 T HA -0.073 4.276 4.350 -0.002 0.000 0.266 112 T C 1.945 176.670 174.700 0.042 0.000 1.040 112 T CA 1.099 63.224 62.100 0.043 0.000 1.141 112 T CB -0.087 68.814 68.868 0.054 0.000 0.868 112 T HN -0.012 nan 8.240 nan 0.000 0.444 113 V N 1.448 121.385 119.914 0.039 0.000 2.407 113 V HA -0.134 3.985 4.120 -0.002 0.000 0.248 113 V C 2.647 178.761 176.094 0.033 0.000 1.055 113 V CA 1.520 63.842 62.300 0.036 0.000 1.049 113 V CB -0.582 31.262 31.823 0.035 0.000 0.662 113 V HN 0.357 nan 8.190 nan 0.000 0.455 114 R N 0.117 120.633 120.500 0.026 0.000 2.081 114 R HA -0.170 4.168 4.340 -0.002 0.000 0.235 114 R C 2.301 178.620 176.300 0.031 0.000 1.131 114 R CA 1.671 57.785 56.100 0.022 0.000 0.960 114 R CB -0.387 29.920 30.300 0.012 0.000 0.856 114 R HN 0.498 nan 8.270 nan 0.000 0.436 115 A N 0.635 123.478 122.820 0.038 0.000 1.902 115 A HA -0.090 4.228 4.320 -0.002 0.000 0.217 115 A C 2.323 179.946 177.584 0.066 0.000 1.181 115 A CA 1.609 53.678 52.037 0.054 0.000 0.623 115 A CB -0.652 18.388 19.000 0.067 0.000 0.818 115 A HN 0.520 nan 8.150 nan 0.000 0.443 116 A N -0.605 122.252 122.820 0.061 0.000 1.902 116 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 116 A C 2.268 179.893 177.584 0.069 0.000 1.181 116 A CA 1.796 53.874 52.037 0.067 0.000 0.623 116 A CB -0.525 18.507 19.000 0.052 0.000 0.818 116 A HN 0.530 nan 8.150 nan 0.000 0.443 117 M N -0.537 119.095 119.600 0.054 0.000 2.086 117 M HA -0.159 4.320 4.480 -0.002 0.000 0.261 117 M C 1.606 177.937 176.300 0.051 0.000 1.067 117 M CA 1.738 57.068 55.300 0.050 0.000 1.116 117 M CB -0.646 31.975 32.600 0.035 0.000 1.348 117 M HN 0.378 nan 8.290 nan 0.000 0.407 118 D N 0.611 121.038 120.400 0.044 0.000 2.104 118 D HA -0.123 4.515 4.640 -0.002 0.000 0.194 118 D C 1.954 178.284 176.300 0.050 0.000 0.994 118 D CA 1.685 55.708 54.000 0.038 0.000 0.830 118 D CB -0.307 40.511 40.800 0.029 0.000 0.959 118 D HN 0.334 nan 8.370 nan 0.000 0.452 119 A N 0.988 123.851 122.820 0.071 0.000 1.873 119 A HA -0.194 4.124 4.320 -0.002 0.000 0.218 119 A C 2.621 180.254 177.584 0.083 0.000 1.193 119 A CA 1.761 53.851 52.037 0.088 0.000 0.629 119 A CB -0.962 18.108 19.000 0.117 0.000 0.826 119 A HN 0.159 nan 8.150 nan 0.000 0.447 120 V N -0.028 119.948 119.914 0.104 0.000 2.343 120 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 120 V C 2.602 178.740 176.094 0.074 0.000 1.051 120 V CA 1.987 64.361 62.300 0.122 0.000 1.036 120 V CB -0.669 31.237 31.823 0.138 0.000 0.654 120 V HN 0.520 nan 8.190 nan 0.000 0.451 121 M N -0.516 119.117 119.600 0.055 0.000 2.374 121 M HA -0.097 4.382 4.480 -0.002 0.000 0.264 121 M C 1.604 177.917 176.300 0.022 0.000 1.067 121 M CA 1.256 56.578 55.300 0.035 0.000 1.103 121 M CB -1.096 31.521 32.600 0.029 0.000 1.402 121 M HN 0.371 nan 8.290 nan 0.000 0.444 122 D N -0.134 120.278 120.400 0.021 0.000 2.333 122 D HA 0.083 4.722 4.640 -0.002 0.000 0.208 122 D C 1.992 178.286 176.300 -0.009 0.000 0.984 122 D CA 0.587 54.591 54.000 0.007 0.000 0.873 122 D CB 0.302 41.109 40.800 0.011 0.000 0.935 122 D HN 0.346 nan 8.370 nan 0.000 0.521 123 L N -0.459 120.754 121.223 -0.016 0.000 2.529 123 L HA 0.292 4.630 4.340 -0.002 0.000 0.223 123 L C 1.202 178.047 176.870 -0.043 0.000 1.113 123 L CA 0.004 54.807 54.840 -0.061 0.000 0.861 123 L CB 0.359 42.337 42.059 -0.134 0.000 1.012 123 L HN -0.022 nan 8.230 nan 0.000 0.461 124 G N -0.214 108.581 108.800 -0.008 0.000 2.320 124 G HA2 0.296 4.255 3.960 -0.002 0.000 0.296 124 G HA3 0.296 4.255 3.960 -0.002 0.000 0.296 124 G C -1.698 173.213 174.900 0.018 0.000 1.306 124 G CA -0.855 44.246 45.100 0.003 0.000 0.836 124 G HN -0.088 nan 8.290 nan 0.000 0.517 125 R N 1.475 121.986 120.500 0.018 0.000 2.575 125 R HA 0.509 4.847 4.340 -0.002 0.000 0.281 125 R C -2.280 174.037 176.300 0.027 0.000 1.272 125 R CA -2.017 54.095 56.100 0.020 0.000 1.417 125 R CB 0.730 31.038 30.300 0.013 0.000 1.121 125 R HN 0.429 nan 8.270 nan 0.000 0.583 126 P HA 0.073 nan 4.420 nan 0.000 0.275 126 P C 0.066 177.386 177.300 0.034 0.000 1.228 126 P CA -0.007 63.119 63.100 0.043 0.000 0.786 126 P CB 1.605 33.340 31.700 0.058 0.000 0.927 127 A N 3.965 126.804 122.820 0.032 0.000 1.940 127 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 127 A C 1.141 178.741 177.584 0.026 0.000 1.176 127 A CA 1.477 53.530 52.037 0.026 0.000 0.631 127 A CB -0.533 18.483 19.000 0.026 0.000 0.814 127 A HN 0.793 nan 8.150 nan 0.000 0.446 128 R N -2.660 117.859 120.500 0.032 0.000 2.753 128 R HA 0.646 4.984 4.340 -0.002 0.000 0.272 128 R C -1.907 174.416 176.300 0.038 0.000 1.034 128 R CA -0.832 55.287 56.100 0.031 0.000 0.869 128 R CB 0.432 30.748 30.300 0.026 0.000 1.264 128 R HN 0.061 nan 8.270 nan 0.000 0.481 129 I N 1.624 122.215 120.570 0.035 0.000 2.433 129 I HA 0.357 4.526 4.170 -0.002 0.000 0.292 129 I C -0.288 175.852 176.117 0.038 0.000 1.001 129 I CA -0.902 60.422 61.300 0.040 0.000 1.119 129 I CB 2.161 40.184 38.000 0.038 0.000 1.289 129 I HN 0.526 nan 8.210 nan 0.000 0.438 130 Q N 4.383 124.218 119.800 0.059 0.000 2.378 130 Q HA 0.701 5.040 4.340 -0.002 0.000 0.276 130 Q C -1.495 174.558 176.000 0.088 0.000 1.083 130 Q CA -1.059 54.788 55.803 0.073 0.000 0.856 130 Q CB 3.271 32.109 28.738 0.167 0.000 1.383 130 Q HN 0.386 nan 8.270 nan 0.000 0.458 131 L N 0.675 121.949 121.223 0.085 0.000 2.404 131 L HA 0.729 5.068 4.340 -0.002 0.000 0.272 131 L C -1.819 175.165 176.870 0.188 0.000 0.980 131 L CA -0.220 54.679 54.840 0.099 0.000 0.836 131 L CB 1.657 43.741 42.059 0.041 0.000 1.238 131 L HN 0.675 nan 8.230 nan 0.000 0.408 132 A N 5.127 128.075 122.820 0.213 0.000 2.318 132 A HA 0.842 5.161 4.320 -0.002 0.000 0.317 132 A C -1.013 176.645 177.584 0.124 0.000 1.159 132 A CA -0.186 52.001 52.037 0.249 0.000 0.799 132 A CB 1.385 20.496 19.000 0.184 0.000 1.194 132 A HN 1.245 nan 8.150 nan 0.000 0.479 133 V N 1.346 121.330 119.914 0.115 0.000 2.925 133 V HA 0.604 4.723 4.120 -0.002 0.000 0.311 133 V C 0.489 176.623 176.094 0.067 0.000 1.104 133 V CA -0.598 61.747 62.300 0.075 0.000 0.954 133 V CB 1.488 33.352 31.823 0.068 0.000 1.022 133 V HN 0.916 nan 8.190 nan 0.000 0.427 134 L N 3.670 124.923 121.223 0.049 0.000 2.109 134 L HA 0.387 4.726 4.340 -0.002 0.000 0.207 134 L C 0.683 177.575 176.870 0.038 0.000 1.086 134 L CA 2.316 57.181 54.840 0.040 0.000 0.760 134 L CB 0.463 42.541 42.059 0.031 0.000 0.910 134 L HN 0.879 nan 8.230 nan 0.000 0.437 135 V N -0.825 119.110 119.914 0.036 0.000 2.888 135 V HA 0.512 4.631 4.120 -0.002 0.000 0.309 135 V C -1.920 174.195 176.094 0.035 0.000 1.114 135 V CA -0.808 61.509 62.300 0.029 0.000 0.940 135 V CB 1.928 33.760 31.823 0.016 0.000 1.021 135 V HN 0.200 nan 8.190 nan 0.000 0.426 136 D N 4.451 124.871 120.400 0.032 0.000 2.440 136 D HA 0.426 5.065 4.640 -0.002 0.000 0.239 136 D C 0.715 177.031 176.300 0.027 0.000 1.084 136 D CA -0.524 53.500 54.000 0.041 0.000 0.843 136 D CB 1.784 42.604 40.800 0.034 0.000 1.097 136 D HN 0.777 nan 8.370 nan 0.000 0.531 137 R N 2.796 123.322 120.500 0.043 0.000 2.388 137 R HA 0.470 4.809 4.340 -0.002 0.000 0.247 137 R C 1.116 177.430 176.300 0.023 0.000 0.931 137 R CA -0.089 56.021 56.100 0.017 0.000 1.082 137 R CB -0.034 30.238 30.300 -0.047 0.000 1.135 137 R HN 0.418 nan 8.270 nan 0.000 0.525 138 G N 1.498 110.314 108.800 0.026 0.000 2.698 138 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.233 138 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.233 138 G C -0.283 174.673 174.900 0.093 0.000 1.352 138 G CA -0.201 44.856 45.100 -0.071 0.000 0.879 138 G HN 0.591 nan 8.290 nan 0.000 0.567 139 H N -1.529 117.632 119.070 0.151 0.000 2.880 139 H HA -0.162 4.392 4.556 -0.003 0.000 0.304 139 H C 1.399 176.734 175.328 0.011 0.000 1.259 139 H CA 1.685 57.810 56.048 0.128 0.000 1.153 139 H CB -1.777 28.173 29.762 0.313 0.000 1.395 139 H HN 1.090 nan 8.280 nan 0.000 0.420 140 R N 0.565 121.114 120.500 0.083 0.000 2.643 140 R HA 0.312 4.650 4.340 -0.002 0.000 0.270 140 R C 0.485 176.771 176.300 -0.023 0.000 1.061 140 R CA 0.152 56.260 56.100 0.014 0.000 1.107 140 R CB 0.850 31.160 30.300 0.016 0.000 0.999 140 R HN 0.341 nan 8.270 nan 0.000 0.460 141 E N 1.901 122.064 120.200 -0.061 0.000 2.562 141 E HA 0.234 4.583 4.350 -0.002 0.000 0.214 141 E C -0.355 176.222 176.600 -0.039 0.000 0.979 141 E CA -0.099 56.265 56.400 -0.060 0.000 1.002 141 E CB 0.540 30.180 29.700 -0.101 0.000 1.048 141 E HN 0.461 nan 8.360 nan 0.000 0.488 142 L N 1.016 122.222 121.223 -0.029 0.000 2.376 142 L HA 0.404 4.743 4.340 -0.002 0.000 0.258 142 L C -2.366 174.498 176.870 -0.011 0.000 1.013 142 L CA -2.226 52.603 54.840 -0.018 0.000 0.822 142 L CB 2.291 44.339 42.059 -0.017 0.000 1.388 142 L HN -0.208 nan 8.230 nan 0.000 0.413 143 P HA 0.261 nan 4.420 nan 0.000 0.220 143 P C -0.721 176.575 177.300 -0.006 0.000 1.806 143 P CA 0.301 63.396 63.100 -0.007 0.000 0.976 143 P CB -0.238 31.457 31.700 -0.007 0.000 1.952 144 I N 2.190 122.757 120.570 -0.004 0.000 2.465 144 I HA 0.429 4.598 4.170 -0.002 0.000 0.291 144 I C 0.407 176.524 176.117 -0.001 0.000 1.014 144 I CA -0.814 60.485 61.300 -0.002 0.000 1.093 144 I CB 2.179 40.182 38.000 0.004 0.000 1.267 144 I HN -0.104 nan 8.210 nan 0.000 0.431 145 R N 4.298 124.792 120.500 -0.010 0.000 2.744 145 R HA 0.718 5.056 4.340 -0.002 0.000 0.279 145 R C -0.818 175.466 176.300 -0.026 0.000 0.977 145 R CA -0.985 55.106 56.100 -0.015 0.000 0.906 145 R CB 2.094 32.378 30.300 -0.026 0.000 1.197 145 R HN 0.661 nan 8.270 nan 0.000 0.463 146 A N 1.182 123.990 122.820 -0.020 0.000 2.371 146 A HA 0.184 4.503 4.320 -0.002 0.000 0.257 146 A C 0.385 177.903 177.584 -0.111 0.000 1.089 146 A CA -0.266 51.755 52.037 -0.027 0.000 0.794 146 A CB 0.258 19.269 19.000 0.019 0.000 1.029 146 A HN 0.690 nan 8.150 nan 0.000 0.488 147 D N 0.212 120.483 120.400 -0.215 0.000 2.305 147 D HA 0.100 4.738 4.640 -0.002 0.000 0.206 147 D C -0.659 175.156 176.300 -0.809 0.000 0.974 147 D CA 1.402 55.070 54.000 -0.553 0.000 0.871 147 D CB 0.110 40.463 40.800 -0.744 0.000 0.947 147 D HN 0.506 nan 8.370 nan 0.000 0.516 148 F N 0.522 120.477 119.950 0.008 0.000 2.562 148 F HA 0.356 4.882 4.527 -0.003 0.000 0.319 148 F C -0.358 175.449 175.800 0.010 0.000 1.154 148 F CA -1.023 56.983 58.000 0.009 0.000 0.931 148 F CB 2.101 41.105 39.000 0.007 0.000 1.198 148 F HN -0.438 nan 8.300 nan 0.000 0.444 149 V N 2.655 122.663 119.914 0.157 0.000 2.448 149 V HA 0.429 4.547 4.120 -0.002 0.000 0.295 149 V C 0.774 176.921 176.094 0.088 0.000 1.025 149 V CA -0.389 61.969 62.300 0.097 0.000 0.859 149 V CB 1.436 33.290 31.823 0.053 0.000 0.988 149 V HN 0.996 nan 8.190 nan 0.000 0.431 150 G N 3.859 112.702 108.800 0.072 0.000 2.414 150 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.215 150 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.215 150 G C 0.503 175.428 174.900 0.042 0.000 1.188 150 G CA 0.730 45.862 45.100 0.054 0.000 0.783 150 G HN 0.564 nan 8.290 nan 0.000 0.537 151 K N -0.227 120.194 120.400 0.035 0.000 2.543 151 K HA 0.238 4.557 4.320 -0.002 0.000 0.255 151 K C -1.747 174.865 176.600 0.020 0.000 0.934 151 K CA -0.645 55.657 56.287 0.025 0.000 0.810 151 K CB 1.206 33.717 32.500 0.019 0.000 1.315 151 K HN 0.156 nan 8.250 nan 0.000 0.433 152 N N 1.851 120.560 118.700 0.014 0.000 2.422 152 N HA 0.236 4.974 4.740 -0.002 0.000 0.264 152 N C -1.349 174.162 175.510 0.001 0.000 1.063 152 N CA -0.454 52.600 53.050 0.007 0.000 0.959 152 N CB 1.543 40.031 38.487 0.002 0.000 1.087 152 N HN 0.091 nan 8.380 nan 0.000 0.483 153 V N 4.499 124.411 119.914 -0.002 0.000 2.305 153 V HA 0.315 4.433 4.120 -0.002 0.000 0.275 153 V C -2.108 173.979 176.094 -0.012 0.000 1.020 153 V CA -1.794 60.504 62.300 -0.004 0.000 0.811 153 V CB 1.009 32.831 31.823 -0.002 0.000 1.031 153 V HN 0.592 nan 8.190 nan 0.000 0.439 154 P HA 0.258 nan 4.420 nan 0.000 0.266 154 P C -0.065 177.239 177.300 0.007 0.000 1.193 154 P CA 0.496 63.583 63.100 -0.022 0.000 0.770 154 P CB 0.489 32.181 31.700 -0.013 0.000 0.836 155 T N -2.083 112.496 114.554 0.041 0.000 2.840 155 T HA 0.571 4.919 4.350 -0.002 0.000 0.317 155 T C -0.445 174.417 174.700 0.270 0.000 1.401 155 T CA -0.875 61.293 62.100 0.112 0.000 1.028 155 T CB 0.842 69.764 68.868 0.089 0.000 1.317 155 T HN 0.322 nan 8.240 nan 0.000 0.495 156 S N 0.616 116.422 115.700 0.178 0.000 2.672 156 S HA 0.505 4.974 4.470 -0.002 0.000 0.276 156 S C 1.179 175.815 174.600 0.060 0.000 1.207 156 S CA -0.741 57.554 58.200 0.159 0.000 1.002 156 S CB 1.607 64.849 63.200 0.070 0.000 0.998 156 S HN 0.928 nan 8.310 nan 0.000 0.542 157 R N 1.239 121.684 120.500 -0.091 0.000 2.120 157 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 157 R C 2.226 178.490 176.300 -0.059 0.000 1.123 157 R CA 2.085 58.054 56.100 -0.217 0.000 0.975 157 R CB -1.226 28.965 30.300 -0.181 0.000 0.866 157 R HN 0.839 nan 8.270 nan 0.000 0.446 158 S N -0.952 114.735 115.700 -0.022 0.000 2.489 158 S HA 0.022 4.491 4.470 -0.002 0.000 0.228 158 S C 0.291 174.889 174.600 -0.003 0.000 0.995 158 S CA -0.009 58.189 58.200 -0.003 0.000 0.934 158 S CB -0.143 63.060 63.200 0.005 0.000 0.771 158 S HN 0.385 nan 8.310 nan 0.000 0.522 159 E N 0.313 120.508 120.200 -0.008 0.000 2.312 159 E HA 0.601 4.949 4.350 -0.002 0.000 0.259 159 E C -1.245 175.321 176.600 -0.056 0.000 1.122 159 E CA -0.729 55.665 56.400 -0.010 0.000 0.922 159 E CB 0.641 30.344 29.700 0.005 0.000 1.109 159 E HN 0.147 nan 8.360 nan 0.000 0.442 160 L N 0.872 122.070 121.223 -0.042 0.000 2.376 160 L HA 0.433 4.771 4.340 -0.002 0.000 0.258 160 L C -0.883 175.944 176.870 -0.072 0.000 1.013 160 L CA -0.699 54.082 54.840 -0.097 0.000 0.822 160 L CB 1.265 43.289 42.059 -0.059 0.000 1.388 160 L HN 0.411 nan 8.230 nan 0.000 0.413 161 I N 1.929 122.422 120.570 -0.128 0.000 2.404 161 I HA 0.526 4.694 4.170 -0.002 0.000 0.293 161 I C -0.583 175.469 176.117 -0.108 0.000 0.992 161 I CA -0.622 60.627 61.300 -0.086 0.000 1.149 161 I CB 1.928 39.868 38.000 -0.101 0.000 1.315 161 I HN 0.171 nan 8.210 nan 0.000 0.446 162 V N 6.969 126.819 119.914 -0.107 0.000 2.407 162 V HA 0.421 4.540 4.120 -0.002 0.000 0.291 162 V C -0.057 175.993 176.094 -0.072 0.000 1.018 162 V CA -0.717 61.480 62.300 -0.172 0.000 0.842 162 V CB 2.222 33.778 31.823 -0.445 0.000 0.996 162 V HN 0.416 nan 8.190 nan 0.000 0.426 163 V N 4.863 124.745 119.914 -0.053 0.000 2.398 163 V HA 0.496 4.614 4.120 -0.002 0.000 0.286 163 V C -0.084 175.998 176.094 -0.021 0.000 1.026 163 V CA -0.539 61.749 62.300 -0.020 0.000 0.868 163 V CB 1.686 33.506 31.823 -0.004 0.000 0.982 163 V HN 0.924 nan 8.190 nan 0.000 0.443 164 E N 4.981 125.171 120.200 -0.016 0.000 2.222 164 E HA 0.725 5.073 4.350 -0.002 0.000 0.267 164 E C -1.372 175.209 176.600 -0.031 0.000 0.884 164 E CA -0.681 55.704 56.400 -0.025 0.000 0.764 164 E CB 2.704 32.391 29.700 -0.020 0.000 1.169 164 E HN 0.479 nan 8.360 nan 0.000 0.413 165 L N 1.394 122.581 121.223 -0.059 0.000 2.370 165 L HA 0.247 4.586 4.340 -0.002 0.000 0.266 165 L C 1.434 178.225 176.870 -0.132 0.000 1.002 165 L CA -0.561 54.227 54.840 -0.086 0.000 0.818 165 L CB 1.973 43.975 42.059 -0.094 0.000 1.325 165 L HN 0.675 nan 8.230 nan 0.000 0.418 166 S N 0.189 115.820 115.700 -0.116 0.000 2.365 166 S HA -0.226 4.243 4.470 -0.002 0.000 0.225 166 S C 1.286 175.778 174.600 -0.180 0.000 1.039 166 S CA 1.613 59.743 58.200 -0.116 0.000 1.033 166 S CB -0.322 62.829 63.200 -0.082 0.000 0.887 166 S HN 0.759 nan 8.310 nan 0.000 0.447 167 E N 0.482 120.510 120.200 -0.288 0.000 2.273 167 E HA -0.028 4.321 4.350 -0.002 0.000 0.198 167 E C 1.646 177.983 176.600 -0.438 0.000 1.002 167 E CA 1.248 57.394 56.400 -0.423 0.000 0.828 167 E CB -0.118 29.113 29.700 -0.782 0.000 0.747 167 E HN 0.517 nan 8.360 nan 0.000 0.491 168 V N -0.377 119.306 119.914 -0.384 0.000 3.368 168 V HA 0.005 4.124 4.120 -0.002 0.000 0.255 168 V C 0.398 176.420 176.094 -0.120 0.000 1.466 168 V CA 0.453 62.615 62.300 -0.229 0.000 1.095 168 V CB 0.612 32.309 31.823 -0.209 0.000 0.899 168 V HN 0.112 nan 8.190 nan 0.000 0.440 169 D N 0.468 120.799 120.400 -0.114 0.000 2.398 169 D HA 0.239 4.877 4.640 -0.002 0.000 0.210 169 D C 1.732 177.998 176.300 -0.056 0.000 1.094 169 D CA 1.050 55.010 54.000 -0.067 0.000 0.839 169 D CB 1.217 41.984 40.800 -0.054 0.000 0.963 169 D HN 0.479 nan 8.370 nan 0.000 0.506 170 G N 2.005 110.764 108.800 -0.069 0.000 2.184 170 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.264 170 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.264 170 G C 0.310 175.184 174.900 -0.043 0.000 0.975 170 G CA 0.632 45.701 45.100 -0.051 0.000 0.642 170 G HN 0.462 nan 8.290 nan 0.000 0.536 171 I N -0.931 119.611 120.570 -0.046 0.000 2.882 171 I HA 0.435 4.603 4.170 -0.002 0.000 0.298 171 I C -1.864 174.232 176.117 -0.035 0.000 1.462 171 I CA -0.994 60.286 61.300 -0.034 0.000 1.000 171 I CB 1.855 39.843 38.000 -0.019 0.000 1.340 171 I HN -0.115 nan 8.210 nan 0.000 0.462 172 D N 6.065 126.450 120.400 -0.026 0.000 2.373 172 D HA 0.477 5.115 4.640 -0.002 0.000 0.227 172 D C -0.987 175.308 176.300 -0.008 0.000 1.091 172 D CA 0.357 54.344 54.000 -0.020 0.000 0.840 172 D CB 1.311 42.100 40.800 -0.018 0.000 1.060 172 D HN 0.466 nan 8.370 nan 0.000 0.502 173 Q N 1.249 121.047 119.800 -0.004 0.000 2.545 173 Q HA 0.405 4.744 4.340 -0.002 0.000 0.273 173 Q C -2.149 173.859 176.000 0.013 0.000 0.975 173 Q CA -0.670 55.138 55.803 0.007 0.000 0.876 173 Q CB 1.833 30.578 28.738 0.012 0.000 1.472 173 Q HN 0.195 nan 8.270 nan 0.000 0.389 174 V N 2.219 122.145 119.914 0.020 0.000 2.588 174 V HA 0.786 4.905 4.120 -0.002 0.000 0.304 174 V C -0.705 175.416 176.094 0.045 0.000 1.042 174 V CA -0.361 61.954 62.300 0.025 0.000 0.877 174 V CB 1.751 33.583 31.823 0.016 0.000 0.996 174 V HN 0.848 nan 8.190 nan 0.000 0.425 175 S N 3.962 119.708 115.700 0.078 0.000 2.579 175 S HA 0.760 5.229 4.470 -0.002 0.000 0.272 175 S C -1.067 173.637 174.600 0.173 0.000 1.141 175 S CA -0.859 57.413 58.200 0.121 0.000 0.843 175 S CB 1.857 65.166 63.200 0.182 0.000 1.122 175 S HN 0.466 nan 8.310 nan 0.000 0.468 176 I N 2.262 122.905 120.570 0.122 0.000 2.315 176 I HA 0.389 4.558 4.170 -0.002 0.000 0.291 176 I C -0.788 175.405 176.117 0.128 0.000 1.006 176 I CA -0.398 60.967 61.300 0.108 0.000 1.265 176 I CB 0.756 38.775 38.000 0.031 0.000 1.387 176 I HN 0.624 nan 8.210 nan 0.000 0.475 177 H N 3.628 122.680 119.070 -0.029 0.000 2.495 177 H HA 0.388 4.944 4.556 0.001 0.000 0.348 177 H C -0.279 175.035 175.328 -0.023 0.000 1.113 177 H CA -0.606 55.428 56.048 -0.023 0.000 1.195 177 H CB 1.505 31.254 29.762 -0.023 0.000 1.521 177 H HN 0.462 nan 8.280 nan 0.000 0.509 178 E N 1.330 121.563 120.200 0.055 0.000 2.385 178 E HA 0.243 4.591 4.350 -0.002 0.000 0.254 178 E C -0.197 176.431 176.600 0.047 0.000 1.228 178 E CA -0.533 55.886 56.400 0.033 0.000 0.956 178 E CB 0.752 30.455 29.700 0.006 0.000 1.116 178 E HN 0.384 nan 8.360 nan 0.000 0.507 179 K N 0.000 120.417 120.400 0.028 0.000 2.780 179 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 179 K CA 0.000 56.303 56.287 0.027 0.000 0.838 179 K CB 0.000 32.512 32.500 0.019 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543