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 2nqy_1_B DATA FIRST_RESID 1 DATA SEQUENCE EIVTDNSTGN HDGYDYEFWK DSGGSGTMIL NSGGTFSASW SSVSNILFRK DATA SEQUENCE GKKFNETQTH QQVGNMSISY GANFQPSGNA YLCVYGWTVS PLVEYYIVDS DATA SEQUENCE WGNWRPPGAT PKGTITVDGG TYDIYETDRT NQPSIKGVAT FSQYWSTRRS DATA SEQUENCE KRTSGTISVS NHFRAWESLG MNMGDMYEVA LTVEGYQSSG SANVYSNTLR DATA SEQUENCE INGNPL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.504 176.600 -0.160 0.000 1.382 1 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 1 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 2 I N 1.918 122.431 120.570 -0.095 0.000 2.396 2 I HA 0.448 4.615 4.170 -0.004 0.000 0.292 2 I C -0.386 175.679 176.117 -0.088 0.000 0.999 2 I CA -0.729 60.533 61.300 -0.064 0.000 1.310 2 I CB 1.424 39.407 38.000 -0.028 0.000 1.404 2 I HN 0.030 nan 8.210 nan 0.000 0.496 3 V N 4.319 124.192 119.914 -0.069 0.000 2.525 3 V HA 0.347 4.464 4.120 -0.004 0.000 0.299 3 V C 0.370 176.305 176.094 -0.265 0.000 1.034 3 V CA -0.433 61.775 62.300 -0.155 0.000 0.863 3 V CB 1.588 33.351 31.823 -0.100 0.000 0.999 3 V HN 0.906 nan 8.190 nan 0.000 0.423 4 T N -1.418 112.840 114.554 -0.494 0.000 3.144 4 T HA 0.315 4.662 4.350 -0.004 0.000 0.290 4 T C -0.213 173.975 174.700 -0.853 0.000 0.966 4 T CA -0.034 61.756 62.100 -0.516 0.000 0.907 4 T CB 0.291 69.068 68.868 -0.151 0.000 1.152 4 T HN 0.564 nan 8.240 nan 0.000 0.532 5 D N 0.718 120.466 120.400 -1.088 0.000 2.570 5 D HA 0.391 5.028 4.640 -0.004 0.000 0.244 5 D C -1.139 174.818 176.300 -0.570 0.000 1.178 5 D CA -0.607 52.991 54.000 -0.671 0.000 0.881 5 D CB 1.403 42.029 40.800 -0.289 0.000 1.453 5 D HN -0.128 nan 8.370 nan 0.000 0.447 6 N N 0.861 119.498 118.700 -0.105 0.000 2.301 6 N HA 0.237 4.974 4.740 -0.004 0.000 0.267 6 N C -1.022 174.535 175.510 0.079 0.000 1.304 6 N CA 0.498 53.618 53.050 0.117 0.000 0.851 6 N CB 0.314 38.829 38.487 0.047 0.000 1.070 6 N HN 0.255 nan 8.380 nan 0.000 0.483 7 S N 0.875 116.677 115.700 0.171 0.000 2.535 7 S HA 0.545 5.012 4.470 -0.004 0.000 0.272 7 S C -1.255 173.389 174.600 0.074 0.000 1.149 7 S CA -0.678 57.600 58.200 0.130 0.000 0.888 7 S CB 0.999 64.307 63.200 0.179 0.000 1.110 7 S HN 0.355 nan 8.310 nan 0.000 0.463 8 T N 2.751 117.248 114.554 -0.095 0.000 2.848 8 T HA 0.836 5.183 4.350 -0.004 0.000 0.285 8 T C 0.099 174.507 174.700 -0.486 0.000 0.995 8 T CA -0.105 61.804 62.100 -0.318 0.000 0.970 8 T CB 1.394 70.171 68.868 -0.151 0.000 0.976 8 T HN 1.059 nan 8.240 nan 0.000 0.441 9 G N 2.103 110.336 108.800 -0.944 0.000 2.554 9 G HA2 0.458 4.415 3.960 -0.004 0.000 0.306 9 G HA3 0.458 4.415 3.960 -0.004 0.000 0.306 9 G C -1.871 172.799 174.900 -0.384 0.000 1.320 9 G CA -0.625 44.156 45.100 -0.532 0.000 0.800 9 G HN 0.618 nan 8.290 nan 0.000 0.481 10 N N -0.025 118.692 118.700 0.029 0.000 2.372 10 N HA 0.362 5.099 4.740 -0.004 0.000 0.285 10 N C -1.607 174.121 175.510 0.364 0.000 1.008 10 N CA -0.383 52.763 53.050 0.161 0.000 0.880 10 N CB 1.562 40.083 38.487 0.056 0.000 1.239 10 N HN 0.612 nan 8.380 nan 0.000 0.484 11 H N 3.376 122.640 119.070 0.324 0.000 2.823 11 H HA 0.143 4.696 4.556 -0.004 0.000 0.332 11 H C -0.830 174.626 175.328 0.215 0.000 0.980 11 H CA -0.069 56.124 56.048 0.242 0.000 1.286 11 H CB 0.805 30.677 29.762 0.183 0.000 1.541 11 H HN 0.651 nan 8.280 nan 0.000 0.521 12 D N 3.840 124.072 120.400 -0.280 0.000 2.772 12 D HA -0.171 4.467 4.640 -0.004 0.000 0.233 12 D C 1.241 177.598 176.300 0.094 0.000 1.143 12 D CA 2.099 55.990 54.000 -0.182 0.000 0.700 12 D CB -1.263 39.346 40.800 -0.318 0.000 1.076 12 D HN 1.148 nan 8.370 nan 0.000 0.430 13 G N -1.685 107.174 108.800 0.097 0.000 2.253 13 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.251 13 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.251 13 G C 0.127 175.055 174.900 0.047 0.000 0.998 13 G CA 0.325 45.474 45.100 0.081 0.000 0.621 13 G HN 0.426 nan 8.290 nan 0.000 0.524 14 Y N 2.215 122.551 120.300 0.061 0.000 2.330 14 Y HA 0.485 5.032 4.550 -0.005 0.000 0.336 14 Y C 0.233 176.196 175.900 0.105 0.000 1.036 14 Y CA -1.138 57.013 58.100 0.085 0.000 1.125 14 Y CB 1.086 39.632 38.460 0.144 0.000 1.194 14 Y HN 0.041 nan 8.280 nan 0.000 0.469 15 D N 3.880 124.337 120.400 0.096 0.000 2.339 15 D HA 0.016 4.654 4.640 -0.004 0.000 0.256 15 D C -0.543 175.820 176.300 0.105 0.000 1.214 15 D CA 0.257 54.267 54.000 0.017 0.000 0.877 15 D CB 0.307 41.028 40.800 -0.132 0.000 1.111 15 D HN 0.485 nan 8.370 nan 0.000 0.478 16 Y N -0.058 120.290 120.300 0.080 0.000 2.419 16 Y HA 0.606 5.154 4.550 -0.004 0.000 0.328 16 Y C -0.209 175.711 175.900 0.033 0.000 1.162 16 Y CA -1.179 56.949 58.100 0.047 0.000 1.174 16 Y CB 1.227 39.716 38.460 0.048 0.000 1.228 16 Y HN 0.254 nan 8.280 nan 0.000 0.473 17 E N 3.154 123.440 120.200 0.144 0.000 2.321 17 E HA 0.394 4.741 4.350 -0.004 0.000 0.278 17 E C -2.417 174.326 176.600 0.238 0.000 0.902 17 E CA -0.898 55.581 56.400 0.131 0.000 0.758 17 E CB 1.720 31.451 29.700 0.051 0.000 1.213 17 E HN 0.662 nan 8.360 nan 0.000 0.426 18 F N 5.105 125.134 119.950 0.132 0.000 2.427 18 F HA 0.639 5.164 4.527 -0.003 0.000 0.346 18 F C -1.692 174.135 175.800 0.044 0.000 1.120 18 F CA -0.624 57.385 58.000 0.016 0.000 1.033 18 F CB 0.902 39.931 39.000 0.048 0.000 1.126 18 F HN 0.541 nan 8.300 nan 0.000 0.462 19 W N 9.159 130.285 121.300 -0.289 0.000 3.042 19 W HA 0.512 5.170 4.660 -0.004 0.000 0.337 19 W C -1.842 174.483 176.519 -0.324 0.000 1.086 19 W CA -0.820 56.440 57.345 -0.141 0.000 1.236 19 W CB 1.343 30.744 29.460 -0.099 0.000 1.381 19 W HN 0.617 nan 8.180 nan 0.000 0.472 20 K N 3.670 123.439 120.400 -1.051 0.000 2.512 20 K HA 0.635 4.953 4.320 -0.004 0.000 0.263 20 K C -0.984 174.767 176.600 -1.415 0.000 0.966 20 K CA -0.857 54.785 56.287 -1.074 0.000 0.851 20 K CB 2.321 34.524 32.500 -0.495 0.000 1.395 20 K HN 0.355 nan 8.250 nan 0.000 0.440 21 D N 0.156 119.987 120.400 -0.948 0.000 2.529 21 D HA 0.155 4.792 4.640 -0.004 0.000 0.273 21 D C -0.115 176.034 176.300 -0.252 0.000 1.197 21 D CA -0.578 53.125 54.000 -0.494 0.000 1.070 21 D CB 0.512 41.215 40.800 -0.162 0.000 1.134 21 D HN 0.609 nan 8.370 nan 0.000 0.590 22 S N -1.891 113.732 115.700 -0.129 0.000 2.585 22 S HA 0.516 4.984 4.470 -0.004 0.000 0.273 22 S C 0.634 175.201 174.600 -0.055 0.000 1.339 22 S CA 0.056 58.209 58.200 -0.078 0.000 1.028 22 S CB -0.070 63.104 63.200 -0.043 0.000 0.906 22 S HN 1.495 nan 8.310 nan 0.000 0.528 23 G N 0.470 109.249 108.800 -0.036 0.000 3.069 23 G HA2 0.479 4.436 3.960 -0.004 0.000 0.686 23 G HA3 0.479 4.436 3.960 -0.004 0.000 0.686 23 G C 0.475 175.374 174.900 -0.003 0.000 1.161 23 G CA -0.183 44.905 45.100 -0.019 0.000 0.804 23 G HN 2.467 nan 8.290 nan 0.000 0.608 24 G N 0.530 109.339 108.800 0.015 0.000 2.601 24 G HA2 0.386 4.343 3.960 -0.004 0.000 0.261 24 G HA3 0.386 4.343 3.960 -0.004 0.000 0.261 24 G C 0.567 175.507 174.900 0.067 0.000 1.289 24 G CA 1.181 46.307 45.100 0.044 0.000 0.920 24 G HN 2.977 nan 8.290 nan 0.000 0.571 25 S N -1.767 114.003 115.700 0.118 0.000 2.596 25 S HA 0.915 5.382 4.470 -0.004 0.000 0.270 25 S C -0.234 174.534 174.600 0.280 0.000 1.155 25 S CA 0.478 58.777 58.200 0.165 0.000 0.827 25 S CB 1.799 65.074 63.200 0.125 0.000 1.130 25 S HN 2.597 nan 8.310 nan 0.000 0.467 26 G N -0.009 109.032 108.800 0.401 0.000 2.659 26 G HA2 0.659 4.616 3.960 -0.004 0.000 0.296 26 G HA3 0.659 4.616 3.960 -0.004 0.000 0.296 26 G C -1.515 173.791 174.900 0.678 0.000 1.369 26 G CA -0.706 44.753 45.100 0.597 0.000 0.937 26 G HN 0.810 nan 8.290 nan 0.000 0.485 27 T N 1.419 116.356 114.554 0.639 0.000 2.879 27 T HA 0.555 4.903 4.350 -0.004 0.000 0.290 27 T C -0.383 174.609 174.700 0.486 0.000 0.993 27 T CA -0.360 62.021 62.100 0.469 0.000 0.975 27 T CB 1.499 70.505 68.868 0.230 0.000 0.981 27 T HN 0.558 nan 8.240 nan 0.000 0.439 28 M N 4.430 124.336 119.600 0.510 0.000 2.311 28 M HA 0.630 5.107 4.480 -0.004 0.000 0.325 28 M C -1.723 174.683 176.300 0.175 0.000 1.061 28 M CA -0.861 54.674 55.300 0.391 0.000 0.957 28 M CB 0.908 33.884 32.600 0.627 0.000 1.646 28 M HN 0.575 nan 8.290 nan 0.000 0.434 29 I N 5.956 126.606 120.570 0.132 0.000 2.362 29 I HA 0.320 4.488 4.170 -0.004 0.000 0.289 29 I C -0.984 175.152 176.117 0.033 0.000 0.994 29 I CA -0.678 60.649 61.300 0.046 0.000 1.158 29 I CB 1.694 39.721 38.000 0.045 0.000 1.315 29 I HN 0.637 nan 8.210 nan 0.000 0.451 30 L N 6.930 128.072 121.223 -0.136 0.000 2.260 30 L HA 0.402 4.740 4.340 -0.004 0.000 0.289 30 L C -0.071 176.721 176.870 -0.130 0.000 1.057 30 L CA -0.097 54.590 54.840 -0.255 0.000 0.811 30 L CB 0.112 41.677 42.059 -0.824 0.000 1.184 30 L HN 0.659 nan 8.230 nan 0.000 0.429 31 N N 0.465 119.230 118.700 0.108 0.000 2.776 31 N HA 0.364 5.102 4.740 -0.004 0.000 0.319 31 N C -0.350 175.320 175.510 0.267 0.000 1.316 31 N CA -0.787 52.367 53.050 0.174 0.000 0.890 31 N CB 0.809 39.359 38.487 0.106 0.000 1.165 31 N HN 0.612 nan 8.380 nan 0.000 0.596 32 S N -0.518 115.272 115.700 0.149 0.000 2.560 32 S HA 0.395 4.862 4.470 -0.004 0.000 0.284 32 S C 1.111 175.729 174.600 0.030 0.000 1.327 32 S CA 0.035 58.288 58.200 0.087 0.000 1.055 32 S CB 0.014 63.244 63.200 0.051 0.000 0.868 32 S HN 0.881 nan 8.310 nan 0.000 0.506 33 G N 3.401 112.195 108.800 -0.010 0.000 2.629 33 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.313 33 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.313 33 G C 0.796 175.467 174.900 -0.381 0.000 1.217 33 G CA 0.387 45.429 45.100 -0.097 0.000 0.994 33 G HN 1.912 nan 8.290 nan 0.000 0.549 34 G N 0.634 108.950 108.800 -0.808 0.000 3.141 34 G HA2 0.474 4.431 3.960 -0.004 0.000 0.218 34 G HA3 0.474 4.431 3.960 -0.004 0.000 0.218 34 G C 0.870 175.684 174.900 -0.142 0.000 1.170 34 G CA 1.625 46.188 45.100 -0.896 0.000 0.769 34 G HN 1.651 nan 8.290 nan 0.000 0.546 35 T N -0.493 114.028 114.554 -0.055 0.000 2.910 35 T HA 0.651 4.999 4.350 -0.004 0.000 0.293 35 T C -0.408 174.403 174.700 0.185 0.000 1.015 35 T CA -0.667 61.432 62.100 -0.002 0.000 1.094 35 T CB 1.383 70.243 68.868 -0.013 0.000 0.968 35 T HN 0.599 nan 8.240 nan 0.000 0.521 36 F N -1.194 118.768 119.950 0.020 0.000 2.741 36 F HA 0.706 5.230 4.527 -0.005 0.000 0.311 36 F C -0.807 175.007 175.800 0.023 0.000 1.149 36 F CA -1.136 56.877 58.000 0.023 0.000 0.930 36 F CB 0.907 39.933 39.000 0.045 0.000 1.312 36 F HN 0.831 nan 8.300 nan 0.000 0.450 37 S N 1.330 117.153 115.700 0.206 0.000 2.600 37 S HA 0.996 5.463 4.470 -0.004 0.000 0.300 37 S C -1.000 173.682 174.600 0.136 0.000 1.087 37 S CA -0.272 57.986 58.200 0.097 0.000 0.965 37 S CB 1.741 64.971 63.200 0.050 0.000 1.089 37 S HN 1.857 nan 8.310 nan 0.000 0.496 38 A N 1.084 123.891 122.820 -0.021 0.000 2.486 38 A HA 0.837 5.155 4.320 -0.004 0.000 0.300 38 A C -0.656 176.856 177.584 -0.119 0.000 1.048 38 A CA -0.711 51.105 52.037 -0.368 0.000 0.696 38 A CB 1.670 20.090 19.000 -0.967 0.000 1.278 38 A HN 0.882 nan 8.150 nan 0.000 0.405 39 S N 0.384 116.072 115.700 -0.020 0.000 2.541 39 S HA 0.811 5.279 4.470 -0.004 0.000 0.280 39 S C -1.284 173.599 174.600 0.472 0.000 1.112 39 S CA -0.414 57.864 58.200 0.129 0.000 0.925 39 S CB 1.077 64.307 63.200 0.051 0.000 1.067 39 S HN 1.171 nan 8.310 nan 0.000 0.479 40 W N 0.556 121.937 121.300 0.135 0.000 3.127 40 W HA 0.837 5.494 4.660 -0.004 0.000 0.330 40 W C -1.005 175.572 176.519 0.096 0.000 1.187 40 W CA -0.750 56.711 57.345 0.193 0.000 1.198 40 W CB 1.160 30.787 29.460 0.278 0.000 1.408 40 W HN 0.557 nan 8.180 nan 0.000 0.529 41 S N 1.832 117.650 115.700 0.198 0.000 2.619 41 S HA 0.480 4.948 4.470 -0.004 0.000 0.280 41 S C -0.021 174.642 174.600 0.106 0.000 1.150 41 S CA -0.061 58.175 58.200 0.060 0.000 0.978 41 S CB 1.009 64.220 63.200 0.019 0.000 1.041 41 S HN 1.146 nan 8.310 nan 0.000 0.485 42 S N 1.013 116.758 115.700 0.076 0.000 3.614 42 S HA -0.154 4.313 4.470 -0.004 0.000 0.360 42 S C 0.266 174.902 174.600 0.061 0.000 1.023 42 S CA 0.941 59.172 58.200 0.052 0.000 1.114 42 S CB -2.513 60.700 63.200 0.022 0.000 0.907 42 S HN 1.574 nan 8.310 nan 0.000 0.470 43 V N -1.596 118.387 119.914 0.116 0.000 3.083 43 V HA 0.746 4.863 4.120 -0.004 0.000 0.306 43 V C 1.223 177.307 176.094 -0.016 0.000 1.077 43 V CA 0.220 62.558 62.300 0.064 0.000 1.073 43 V CB 1.813 33.694 31.823 0.097 0.000 1.081 43 V HN 0.287 nan 8.190 nan 0.000 0.474 44 S N 2.019 117.690 115.700 -0.048 0.000 2.310 44 S HA 0.227 4.695 4.470 -0.004 0.000 0.205 44 S C 0.690 175.274 174.600 -0.026 0.000 1.020 44 S CA 0.571 58.718 58.200 -0.088 0.000 0.939 44 S CB -0.420 62.760 63.200 -0.034 0.000 0.919 44 S HN 0.958 nan 8.310 nan 0.000 0.501 45 N N -0.153 118.583 118.700 0.059 0.000 2.284 45 N HA 0.648 5.385 4.740 -0.004 0.000 0.300 45 N C -1.363 174.139 175.510 -0.014 0.000 1.047 45 N CA -0.326 52.816 53.050 0.153 0.000 0.821 45 N CB 2.435 41.157 38.487 0.392 0.000 1.337 45 N HN 0.322 nan 8.380 nan 0.000 0.482 46 I N 1.762 122.273 120.570 -0.099 0.000 2.752 46 I HA 0.481 4.648 4.170 -0.004 0.000 0.295 46 I C -1.969 173.905 176.117 -0.406 0.000 1.219 46 I CA -0.710 60.371 61.300 -0.365 0.000 1.030 46 I CB 1.465 39.142 38.000 -0.539 0.000 1.259 46 I HN 0.327 nan 8.210 nan 0.000 0.423 47 L N 7.163 128.071 121.223 -0.526 0.000 2.408 47 L HA 0.573 4.911 4.340 -0.004 0.000 0.268 47 L C -1.403 175.062 176.870 -0.676 0.000 0.986 47 L CA -0.059 54.523 54.840 -0.431 0.000 0.820 47 L CB 1.903 43.806 42.059 -0.260 0.000 1.303 47 L HN 0.322 nan 8.230 nan 0.000 0.411 48 F N 2.968 122.783 119.950 -0.225 0.000 2.507 48 F HA 0.821 5.345 4.527 -0.005 0.000 0.325 48 F C 0.107 175.733 175.800 -0.289 0.000 1.116 48 F CA -0.716 57.131 58.000 -0.256 0.000 0.930 48 F CB 1.672 40.592 39.000 -0.134 0.000 1.146 48 F HN 0.394 nan 8.300 nan 0.000 0.447 49 R N 1.552 121.899 120.500 -0.254 0.000 2.663 49 R HA 0.658 4.995 4.340 -0.004 0.000 0.267 49 R C -2.094 174.119 176.300 -0.146 0.000 1.038 49 R CA -1.150 54.851 56.100 -0.166 0.000 0.886 49 R CB 2.403 32.732 30.300 0.048 0.000 1.249 49 R HN 0.671 nan 8.270 nan 0.000 0.463 50 K N 0.269 120.736 120.400 0.111 0.000 2.482 50 K HA 0.610 4.928 4.320 -0.004 0.000 0.251 50 K C -0.910 175.914 176.600 0.373 0.000 0.936 50 K CA -0.336 56.118 56.287 0.278 0.000 0.791 50 K CB 2.411 35.132 32.500 0.367 0.000 1.213 50 K HN 0.914 nan 8.250 nan 0.000 0.428 51 G N 1.836 110.834 108.800 0.330 0.000 2.947 51 G HA2 0.211 4.169 3.960 -0.004 0.000 0.115 51 G HA3 0.211 4.169 3.960 -0.004 0.000 0.115 51 G C -1.648 173.232 174.900 -0.033 0.000 1.214 51 G CA -0.217 45.036 45.100 0.255 0.000 1.324 51 G HN 0.307 nan 8.290 nan 0.000 0.645 52 K N 1.091 121.397 120.400 -0.156 0.000 2.507 52 K HA 0.589 4.907 4.320 -0.004 0.000 0.251 52 K C -1.046 175.185 176.600 -0.615 0.000 0.943 52 K CA -0.533 55.488 56.287 -0.444 0.000 0.794 52 K CB 1.605 33.763 32.500 -0.569 0.000 1.188 52 K HN 0.315 nan 8.250 nan 0.000 0.428 53 K N 3.596 123.638 120.400 -0.597 0.000 2.156 53 K HA 0.442 4.759 4.320 -0.004 0.000 0.271 53 K C -0.758 175.429 176.600 -0.689 0.000 0.995 53 K CA -0.589 55.338 56.287 -0.601 0.000 0.890 53 K CB 0.777 32.989 32.500 -0.481 0.000 1.073 53 K HN 0.369 nan 8.250 nan 0.000 0.454 54 F N 0.858 120.677 119.950 -0.219 0.000 2.575 54 F HA 0.177 4.701 4.527 -0.004 0.000 0.330 54 F C 1.310 177.037 175.800 -0.121 0.000 1.056 54 F CA -1.065 56.863 58.000 -0.119 0.000 0.964 54 F CB 0.802 39.777 39.000 -0.041 0.000 1.258 54 F HN 0.511 nan 8.300 nan 0.000 0.484 55 N N 0.073 118.865 118.700 0.153 0.000 2.362 55 N HA -0.019 4.718 4.740 -0.004 0.000 0.211 55 N C -0.461 175.101 175.510 0.088 0.000 1.170 55 N CA 0.119 53.213 53.050 0.072 0.000 0.828 55 N CB -0.705 37.807 38.487 0.042 0.000 1.034 55 N HN 0.772 nan 8.380 nan 0.000 0.475 56 E N -1.919 118.358 120.200 0.128 0.000 2.513 56 E HA -0.216 4.132 4.350 -0.004 0.000 0.257 56 E C -0.225 176.407 176.600 0.053 0.000 1.098 56 E CA 1.066 57.531 56.400 0.108 0.000 0.752 56 E CB -2.122 27.649 29.700 0.120 0.000 1.324 56 E HN 0.773 nan 8.360 nan 0.000 0.403 57 T N -4.190 110.385 114.554 0.036 0.000 2.959 57 T HA 0.130 4.477 4.350 -0.004 0.000 0.254 57 T C 0.558 175.248 174.700 -0.016 0.000 1.003 57 T CA -0.155 61.952 62.100 0.011 0.000 0.950 57 T CB 0.525 69.402 68.868 0.016 0.000 1.090 57 T HN 0.115 nan 8.240 nan 0.000 0.503 58 Q N 2.300 122.076 119.800 -0.041 0.000 2.365 58 Q HA 0.511 4.849 4.340 -0.004 0.000 0.269 58 Q C -0.504 175.427 176.000 -0.116 0.000 1.061 58 Q CA -0.843 54.911 55.803 -0.082 0.000 0.816 58 Q CB 2.301 30.977 28.738 -0.103 0.000 1.325 58 Q HN 0.484 nan 8.270 nan 0.000 0.446 59 T N -2.241 112.243 114.554 -0.117 0.000 2.766 59 T HA -0.010 4.337 4.350 -0.004 0.000 0.295 59 T C 1.055 175.649 174.700 -0.176 0.000 1.024 59 T CA 0.198 62.212 62.100 -0.142 0.000 1.018 59 T CB 0.415 69.177 68.868 -0.177 0.000 1.002 59 T HN 0.860 nan 8.240 nan 0.000 0.532 60 H N 0.240 119.230 119.070 -0.133 0.000 2.387 60 H HA -0.067 4.486 4.556 -0.004 0.000 0.299 60 H C 2.018 177.323 175.328 -0.040 0.000 1.090 60 H CA 1.662 57.662 56.048 -0.080 0.000 1.332 60 H CB -0.571 29.213 29.762 0.036 0.000 1.386 60 H HN 0.618 nan 8.280 nan 0.000 0.516 61 Q N 0.653 120.084 119.800 -0.615 0.000 2.096 61 Q HA -0.169 4.168 4.340 -0.004 0.000 0.204 61 Q C 2.423 178.329 176.000 -0.157 0.000 0.982 61 Q CA 2.194 57.800 55.803 -0.329 0.000 0.850 61 Q CB -0.107 28.425 28.738 -0.342 0.000 0.901 61 Q HN 0.709 nan 8.270 nan 0.000 0.422 62 Q N -0.609 119.098 119.800 -0.155 0.000 2.172 62 Q HA -0.075 4.263 4.340 -0.004 0.000 0.200 62 Q C 2.120 178.071 176.000 -0.082 0.000 0.964 62 Q CA 1.161 56.904 55.803 -0.100 0.000 0.855 62 Q CB 0.074 28.755 28.738 -0.094 0.000 0.918 62 Q HN 0.209 nan 8.270 nan 0.000 0.444 63 V N -0.083 119.763 119.914 -0.114 0.000 2.295 63 V HA -0.093 4.025 4.120 -0.004 0.000 0.246 63 V C 1.141 177.220 176.094 -0.026 0.000 1.049 63 V CA 1.671 63.907 62.300 -0.107 0.000 1.024 63 V CB -0.713 30.941 31.823 -0.281 0.000 0.648 63 V HN 0.631 nan 8.190 nan 0.000 0.447 64 G N -0.497 108.295 108.800 -0.014 0.000 2.343 64 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.562 64 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.562 64 G C -0.754 174.169 174.900 0.039 0.000 1.269 64 G CA -0.197 44.910 45.100 0.011 0.000 1.011 64 G HN 0.479 nan 8.290 nan 0.000 0.498 65 N N -0.106 118.610 118.700 0.026 0.000 2.442 65 N HA 0.572 5.309 4.740 -0.004 0.000 0.265 65 N C 0.267 175.782 175.510 0.008 0.000 1.138 65 N CA 0.258 53.316 53.050 0.013 0.000 0.956 65 N CB 0.246 38.733 38.487 -0.002 0.000 1.067 65 N HN 0.549 nan 8.380 nan 0.000 0.474 66 M N 1.958 121.543 119.600 -0.026 0.000 2.364 66 M HA 0.371 4.849 4.480 -0.004 0.000 0.334 66 M C -0.674 175.584 176.300 -0.070 0.000 1.107 66 M CA -0.579 54.707 55.300 -0.024 0.000 0.988 66 M CB 1.850 34.439 32.600 -0.019 0.000 1.673 66 M HN 0.481 nan 8.290 nan 0.000 0.441 67 S N 3.204 118.896 115.700 -0.013 0.000 2.543 67 S HA 0.726 5.194 4.470 -0.004 0.000 0.271 67 S C -1.601 173.029 174.600 0.049 0.000 1.148 67 S CA -0.671 57.528 58.200 -0.003 0.000 0.914 67 S CB 1.123 64.326 63.200 0.005 0.000 1.096 67 S HN 0.649 nan 8.310 nan 0.000 0.471 68 I N 3.112 123.723 120.570 0.068 0.000 2.436 68 I HA 0.385 4.553 4.170 -0.004 0.000 0.289 68 I C -0.251 175.969 176.117 0.170 0.000 1.010 68 I CA -0.504 60.870 61.300 0.124 0.000 1.098 68 I CB 2.309 40.377 38.000 0.113 0.000 1.266 68 I HN 0.467 nan 8.210 nan 0.000 0.434 69 S N 5.754 121.549 115.700 0.159 0.000 2.480 69 S HA 0.604 5.072 4.470 -0.004 0.000 0.286 69 S C -0.970 173.737 174.600 0.178 0.000 1.180 69 S CA -0.467 57.819 58.200 0.144 0.000 1.075 69 S CB 0.772 64.018 63.200 0.078 0.000 0.996 69 S HN 0.508 nan 8.310 nan 0.000 0.487 70 Y N -0.531 119.755 120.300 -0.024 0.000 2.588 70 Y HA 0.861 5.408 4.550 -0.005 0.000 0.343 70 Y C -0.441 175.362 175.900 -0.162 0.000 1.065 70 Y CA -1.325 56.718 58.100 -0.096 0.000 1.038 70 Y CB 1.039 39.451 38.460 -0.080 0.000 1.297 70 Y HN 0.691 nan 8.280 nan 0.000 0.467 71 G N 0.732 109.247 108.800 -0.476 0.000 2.740 71 G HA2 0.765 4.723 3.960 -0.004 0.000 0.296 71 G HA3 0.765 4.723 3.960 -0.004 0.000 0.296 71 G C -2.080 172.159 174.900 -1.102 0.000 1.439 71 G CA -0.473 44.148 45.100 -0.798 0.000 1.066 71 G HN 1.251 nan 8.290 nan 0.000 0.527 72 A N 1.967 124.482 122.820 -0.507 0.000 2.449 72 A HA 0.745 5.062 4.320 -0.004 0.000 0.302 72 A C -0.824 176.856 177.584 0.160 0.000 1.048 72 A CA -0.860 51.044 52.037 -0.222 0.000 0.708 72 A CB 1.944 20.922 19.000 -0.037 0.000 1.274 72 A HN 0.634 nan 8.150 nan 0.000 0.410 73 N N 1.509 120.375 118.700 0.277 0.000 2.437 73 N HA 0.338 5.075 4.740 -0.004 0.000 0.243 73 N C -1.828 173.843 175.510 0.268 0.000 1.041 73 N CA -0.199 53.009 53.050 0.264 0.000 0.940 73 N CB 0.253 38.866 38.487 0.208 0.000 1.133 73 N HN 0.438 nan 8.380 nan 0.000 0.506 74 F N 3.811 123.814 119.950 0.088 0.000 2.347 74 F HA 0.389 4.913 4.527 -0.005 0.000 0.366 74 F C -0.517 175.337 175.800 0.089 0.000 1.107 74 F CA -0.691 57.373 58.000 0.107 0.000 1.058 74 F CB 0.971 40.044 39.000 0.121 0.000 1.236 74 F HN 0.329 nan 8.300 nan 0.000 0.456 75 Q N 7.846 127.496 119.800 -0.250 0.000 2.851 75 Q HA 0.305 4.643 4.340 -0.004 0.000 0.331 75 Q C -2.674 173.094 176.000 -0.386 0.000 0.979 75 Q CA -1.813 53.819 55.803 -0.285 0.000 0.955 75 Q CB 0.829 29.474 28.738 -0.156 0.000 1.298 75 Q HN 0.411 nan 8.270 nan 0.000 0.432 76 P HA 0.247 nan 4.420 nan 0.000 0.281 76 P C -0.375 176.822 177.300 -0.170 0.000 1.249 76 P CA -0.439 62.498 63.100 -0.271 0.000 0.810 76 P CB 1.342 32.956 31.700 -0.143 0.000 1.008 77 S N 0.898 116.515 115.700 -0.138 0.000 2.217 77 S HA 0.641 5.108 4.470 -0.004 0.000 0.168 77 S C 0.427 175.038 174.600 0.018 0.000 1.526 77 S CA -0.035 58.119 58.200 -0.077 0.000 1.150 77 S CB -0.120 63.002 63.200 -0.129 0.000 1.158 77 S HN 0.988 nan 8.310 nan 0.000 0.473 78 G N 2.499 111.351 108.800 0.086 0.000 2.265 78 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.246 78 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.246 78 G C -1.212 173.831 174.900 0.237 0.000 1.299 78 G CA -1.091 44.097 45.100 0.147 0.000 1.117 78 G HN 0.411 nan 8.290 nan 0.000 0.485 79 N N 1.488 120.347 118.700 0.266 0.000 2.475 79 N HA 0.638 5.375 4.740 -0.004 0.000 0.267 79 N C 0.056 175.737 175.510 0.283 0.000 1.169 79 N CA 1.058 54.304 53.050 0.327 0.000 0.947 79 N CB 0.878 39.577 38.487 0.352 0.000 1.061 79 N HN 1.704 nan 8.380 nan 0.000 0.466 80 A N 3.002 125.990 122.820 0.280 0.000 2.597 80 A HA 0.566 4.883 4.320 -0.004 0.000 0.292 80 A C -2.119 175.750 177.584 0.475 0.000 1.057 80 A CA -0.647 51.541 52.037 0.253 0.000 0.674 80 A CB 0.802 20.103 19.000 0.502 0.000 1.278 80 A HN 0.478 nan 8.150 nan 0.000 0.416 81 Y N -0.286 120.325 120.300 0.517 0.000 2.477 81 Y HA 0.692 5.240 4.550 -0.003 0.000 0.347 81 Y C -0.500 175.478 175.900 0.130 0.000 0.981 81 Y CA -1.460 56.874 58.100 0.390 0.000 1.033 81 Y CB 1.933 40.591 38.460 0.330 0.000 1.245 81 Y HN 0.632 nan 8.280 nan 0.000 0.455 82 L N 5.110 126.288 121.223 -0.075 0.000 2.280 82 L HA 0.850 5.187 4.340 -0.004 0.000 0.287 82 L C -0.529 176.306 176.870 -0.058 0.000 1.023 82 L CA -0.655 53.976 54.840 -0.347 0.000 0.819 82 L CB 0.209 41.698 42.059 -0.949 0.000 1.212 82 L HN 0.893 nan 8.230 nan 0.000 0.420 83 C N 2.328 121.629 119.300 0.002 0.000 3.311 83 C HA 0.741 5.199 4.460 -0.004 0.000 0.325 83 C C -0.540 174.464 174.990 0.023 0.000 1.352 83 C CA -1.108 57.953 59.018 0.070 0.000 1.308 83 C CB 0.931 28.836 27.740 0.275 0.000 1.619 83 C HN 0.533 nan 8.230 nan 0.000 0.469 84 V N 2.225 122.155 119.914 0.026 0.000 2.498 84 V HA 0.473 4.590 4.120 -0.004 0.000 0.279 84 V C -0.457 175.713 176.094 0.127 0.000 1.048 84 V CA 0.168 62.510 62.300 0.070 0.000 0.967 84 V CB 0.846 32.686 31.823 0.028 0.000 0.988 84 V HN 0.902 nan 8.190 nan 0.000 0.473 85 Y N 3.391 123.622 120.300 -0.115 0.000 2.545 85 Y HA 0.870 5.417 4.550 -0.005 0.000 0.348 85 Y C 0.179 175.728 175.900 -0.585 0.000 1.002 85 Y CA 0.205 58.038 58.100 -0.444 0.000 1.039 85 Y CB 2.329 40.559 38.460 -0.384 0.000 1.271 85 Y HN 0.818 nan 8.280 nan 0.000 0.467 86 G N 1.447 109.115 108.800 -1.886 0.000 2.341 86 G HA2 0.350 4.308 3.960 -0.004 0.000 0.299 86 G HA3 0.350 4.308 3.960 -0.004 0.000 0.299 86 G C -2.572 171.438 174.900 -1.482 0.000 1.274 86 G CA -0.921 43.379 45.100 -1.334 0.000 0.853 86 G HN 0.608 nan 8.290 nan 0.000 0.493 87 W N -0.413 120.572 121.300 -0.525 0.000 3.083 87 W HA 0.686 5.344 4.660 -0.002 0.000 0.333 87 W C 0.253 176.791 176.519 0.032 0.000 1.217 87 W CA -0.070 57.096 57.345 -0.299 0.000 1.170 87 W CB 2.135 31.363 29.460 -0.385 0.000 1.437 87 W HN 0.801 nan 8.180 nan 0.000 0.557 88 T N -1.222 113.451 114.554 0.198 0.000 2.926 88 T HA 0.845 5.193 4.350 -0.004 0.000 0.289 88 T C -0.763 173.987 174.700 0.083 0.000 1.054 88 T CA -0.812 61.368 62.100 0.134 0.000 1.015 88 T CB 1.315 70.200 68.868 0.028 0.000 1.167 88 T HN 0.827 nan 8.240 nan 0.000 0.526 89 V N -1.787 118.157 119.914 0.050 0.000 2.960 89 V HA 0.782 4.899 4.120 -0.004 0.000 0.315 89 V C -0.062 176.037 176.094 0.009 0.000 1.087 89 V CA -0.835 61.468 62.300 0.006 0.000 0.982 89 V CB 1.070 32.884 31.823 -0.015 0.000 1.039 89 V HN 1.339 nan 8.190 nan 0.000 0.437 90 S N 2.050 117.752 115.700 0.004 0.000 3.484 90 S HA -0.098 4.370 4.470 -0.004 0.000 0.384 90 S C -1.602 173.007 174.600 0.015 0.000 0.932 90 S CA 0.702 58.907 58.200 0.008 0.000 1.293 90 S CB -1.836 61.366 63.200 0.005 0.000 0.919 90 S HN 1.071 nan 8.310 nan 0.000 0.540 91 P HA 0.415 nan 4.420 nan 0.000 0.277 91 P C -0.101 177.205 177.300 0.010 0.000 1.240 91 P CA -0.847 62.267 63.100 0.023 0.000 0.798 91 P CB 0.674 32.398 31.700 0.039 0.000 0.979 92 L N 3.130 124.369 121.223 0.027 0.000 2.369 92 L HA 0.228 4.566 4.340 -0.004 0.000 0.279 92 L C -0.706 176.188 176.870 0.039 0.000 1.108 92 L CA 0.229 55.097 54.840 0.047 0.000 0.852 92 L CB -0.061 42.037 42.059 0.064 0.000 1.169 92 L HN 0.081 nan 8.230 nan 0.000 0.452 93 V N 5.042 124.916 119.914 -0.066 0.000 2.733 93 V HA 0.370 4.488 4.120 -0.004 0.000 0.306 93 V C -0.445 175.257 176.094 -0.653 0.000 1.084 93 V CA -0.849 61.237 62.300 -0.357 0.000 0.905 93 V CB 1.872 33.332 31.823 -0.607 0.000 1.010 93 V HN 0.717 nan 8.190 nan 0.000 0.424 94 E N 3.943 123.519 120.200 -1.039 0.000 2.174 94 E HA 0.553 4.901 4.350 -0.004 0.000 0.282 94 E C -1.623 174.324 176.600 -1.089 0.000 0.992 94 E CA -0.506 54.866 56.400 -1.714 0.000 0.803 94 E CB 1.283 29.868 29.700 -1.858 0.000 1.090 94 E HN 0.695 nan 8.360 nan 0.000 0.396 95 Y N 2.416 122.021 120.300 -1.160 0.000 2.562 95 Y HA 0.637 5.184 4.550 -0.005 0.000 0.343 95 Y C -1.818 173.606 175.900 -0.794 0.000 1.025 95 Y CA -1.225 56.403 58.100 -0.787 0.000 1.082 95 Y CB 1.019 39.273 38.460 -0.344 0.000 1.264 95 Y HN 0.347 nan 8.280 nan 0.000 0.478 96 Y N 2.087 122.299 120.300 -0.147 0.000 2.433 96 Y HA 0.623 5.171 4.550 -0.004 0.000 0.337 96 Y C -1.085 174.964 175.900 0.247 0.000 1.026 96 Y CA -1.126 56.924 58.100 -0.083 0.000 1.037 96 Y CB 2.280 40.419 38.460 -0.535 0.000 1.245 96 Y HN 0.587 nan 8.280 nan 0.000 0.443 97 I N 4.363 125.135 120.570 0.336 0.000 2.420 97 I HA 0.396 4.563 4.170 -0.004 0.000 0.282 97 I C -1.122 175.119 176.117 0.206 0.000 1.019 97 I CA -0.799 60.590 61.300 0.148 0.000 1.130 97 I CB 1.219 39.050 38.000 -0.283 0.000 1.262 97 I HN 0.229 nan 8.210 nan 0.000 0.454 98 V N 5.425 125.533 119.914 0.323 0.000 2.370 98 V HA 0.240 4.357 4.120 -0.004 0.000 0.279 98 V C 0.109 176.434 176.094 0.384 0.000 1.029 98 V CA -0.202 62.280 62.300 0.304 0.000 0.870 98 V CB 1.513 33.466 31.823 0.218 0.000 0.984 98 V HN 0.634 nan 8.190 nan 0.000 0.451 99 D N 1.646 122.219 120.400 0.288 0.000 2.380 99 D HA 0.168 4.806 4.640 -0.004 0.000 0.212 99 D C 0.806 177.225 176.300 0.199 0.000 1.021 99 D CA 0.859 55.020 54.000 0.270 0.000 0.884 99 D CB 0.907 41.855 40.800 0.247 0.000 1.001 99 D HN 0.537 nan 8.370 nan 0.000 0.506 100 S N -1.393 114.404 115.700 0.162 0.000 2.607 100 S HA 0.678 5.145 4.470 -0.004 0.000 0.273 100 S C -1.919 172.910 174.600 0.382 0.000 1.148 100 S CA -0.931 57.292 58.200 0.037 0.000 0.833 100 S CB 0.758 63.894 63.200 -0.106 0.000 1.130 100 S HN 0.193 nan 8.310 nan 0.000 0.470 101 W N 0.300 121.833 121.300 0.389 0.000 3.003 101 W HA 0.819 5.478 4.660 -0.001 0.000 0.362 101 W C 0.179 177.014 176.519 0.527 0.000 1.213 101 W CA -0.439 57.223 57.345 0.528 0.000 1.157 101 W CB 0.058 29.738 29.460 0.367 0.000 1.493 101 W HN 0.783 nan 8.180 nan 0.000 0.589 102 G N 0.041 109.243 108.800 0.670 0.000 2.992 102 G HA2 0.056 4.013 3.960 -0.004 0.000 0.195 102 G HA3 0.056 4.013 3.960 -0.004 0.000 0.195 102 G C 0.419 175.578 174.900 0.432 0.000 2.032 102 G CA 0.050 45.384 45.100 0.390 0.000 0.831 102 G HN 0.745 nan 8.290 nan 0.000 0.647 103 N N -1.781 117.169 118.700 0.416 0.000 2.398 103 N HA 0.097 4.835 4.740 -0.004 0.000 0.188 103 N C -0.280 175.527 175.510 0.495 0.000 1.122 103 N CA -0.255 53.020 53.050 0.375 0.000 0.866 103 N CB 0.482 39.124 38.487 0.259 0.000 0.970 103 N HN 0.356 nan 8.380 nan 0.000 0.462 104 W N 1.971 123.483 121.300 0.354 0.000 3.132 104 W HA 0.377 5.034 4.660 -0.005 0.000 0.337 104 W C -1.164 175.353 176.519 -0.004 0.000 1.082 104 W CA -1.084 56.365 57.345 0.173 0.000 1.242 104 W CB 1.150 30.679 29.460 0.114 0.000 1.354 104 W HN -0.238 nan 8.180 nan 0.000 0.461 105 R N 7.614 127.566 120.500 -0.913 0.000 2.296 105 R HA 0.301 4.638 4.340 -0.004 0.000 0.323 105 R C -2.040 173.134 176.300 -1.877 0.000 1.067 105 R CA -1.103 54.020 56.100 -1.628 0.000 0.946 105 R CB 0.715 30.161 30.300 -1.423 0.000 0.991 105 R HN 0.205 nan 8.270 nan 0.000 0.448 106 P HA 0.206 nan 4.420 nan 0.000 0.276 106 P C -2.538 173.763 177.300 -1.666 0.000 1.261 106 P CA -1.481 60.483 63.100 -1.893 0.000 0.800 106 P CB 1.267 32.138 31.700 -1.380 0.000 1.066 107 P HA 0.158 nan 4.420 nan 0.000 0.274 107 P C 0.516 177.411 177.300 -0.675 0.000 1.352 107 P CA 0.227 62.434 63.100 -1.490 0.000 0.947 107 P CB 0.005 30.447 31.700 -2.096 0.000 1.437 108 G N -0.115 108.284 108.800 -0.669 0.000 2.291 108 G HA2 0.054 4.012 3.960 -0.004 0.000 0.271 108 G HA3 0.054 4.012 3.960 -0.004 0.000 0.271 108 G C 0.080 174.866 174.900 -0.189 0.000 1.099 108 G CA -0.120 44.865 45.100 -0.191 0.000 0.919 108 G HN 0.707 nan 8.290 nan 0.000 0.496 109 A N -0.904 121.758 122.820 -0.264 0.000 2.530 109 A HA 0.959 5.277 4.320 -0.004 0.000 0.288 109 A C 0.234 177.898 177.584 0.135 0.000 1.172 109 A CA 0.149 52.153 52.037 -0.056 0.000 0.733 109 A CB 0.994 19.959 19.000 -0.058 0.000 1.320 109 A HN 0.923 nan 8.150 nan 0.000 0.419 110 T N 3.161 117.787 114.554 0.120 0.000 2.832 110 T HA 0.500 4.847 4.350 -0.004 0.000 0.296 110 T C -2.444 172.283 174.700 0.044 0.000 0.968 110 T CA -0.475 61.676 62.100 0.084 0.000 1.107 110 T CB 0.495 69.377 68.868 0.022 0.000 0.916 110 T HN 0.420 nan 8.240 nan 0.000 0.517 111 P HA 0.253 nan 4.420 nan 0.000 0.269 111 P C 0.274 177.424 177.300 -0.250 0.000 1.215 111 P CA -0.372 62.421 63.100 -0.511 0.000 0.780 111 P CB 0.787 32.198 31.700 -0.481 0.000 0.898 112 K N 0.408 120.661 120.400 -0.246 0.000 2.360 112 K HA 0.385 4.702 4.320 -0.004 0.000 0.196 112 K C 0.854 177.393 176.600 -0.101 0.000 1.049 112 K CA 0.105 56.317 56.287 -0.126 0.000 1.049 112 K CB 0.526 32.970 32.500 -0.094 0.000 0.881 112 K HN 0.709 nan 8.250 nan 0.000 0.542 113 G N 0.225 108.949 108.800 -0.127 0.000 2.320 113 G HA2 0.217 4.175 3.960 -0.004 0.000 0.296 113 G HA3 0.217 4.175 3.960 -0.004 0.000 0.296 113 G C -1.416 173.446 174.900 -0.063 0.000 1.306 113 G CA -0.626 44.432 45.100 -0.070 0.000 0.836 113 G HN -0.026 nan 8.290 nan 0.000 0.517 114 T N -2.147 112.398 114.554 -0.014 0.000 2.903 114 T HA 0.760 5.107 4.350 -0.004 0.000 0.299 114 T C -0.940 173.786 174.700 0.043 0.000 1.093 114 T CA -0.662 61.455 62.100 0.029 0.000 1.002 114 T CB 2.060 70.942 68.868 0.023 0.000 1.127 114 T HN 1.334 nan 8.240 nan 0.000 0.488 115 I N 1.303 121.924 120.570 0.084 0.000 2.533 115 I HA 0.551 4.718 4.170 -0.004 0.000 0.290 115 I C -1.119 175.056 176.117 0.097 0.000 1.056 115 I CA -0.528 60.782 61.300 0.016 0.000 1.057 115 I CB 2.087 40.005 38.000 -0.137 0.000 1.240 115 I HN 0.806 nan 8.210 nan 0.000 0.423 116 T N 6.882 121.462 114.554 0.043 0.000 2.756 116 T HA 0.588 4.935 4.350 -0.004 0.000 0.290 116 T C -0.905 173.814 174.700 0.031 0.000 0.985 116 T CA -0.370 61.777 62.100 0.079 0.000 0.955 116 T CB 1.185 70.080 68.868 0.045 0.000 0.930 116 T HN 0.424 nan 8.240 nan 0.000 0.451 117 V N 3.324 123.292 119.914 0.091 0.000 3.098 117 V HA 0.316 4.434 4.120 -0.004 0.000 0.294 117 V C -1.393 174.792 176.094 0.152 0.000 1.351 117 V CA -0.796 61.518 62.300 0.024 0.000 0.999 117 V CB 2.118 33.823 31.823 -0.196 0.000 1.104 117 V HN 0.905 nan 8.190 nan 0.000 0.438 118 D N 4.102 124.561 120.400 0.099 0.000 2.708 118 D HA -0.171 4.467 4.640 -0.004 0.000 0.236 118 D C 1.052 177.440 176.300 0.147 0.000 1.146 118 D CA 1.957 56.039 54.000 0.138 0.000 0.662 118 D CB -1.229 39.694 40.800 0.206 0.000 1.059 118 D HN 1.946 nan 8.370 nan 0.000 0.428 119 G N -1.423 107.437 108.800 0.100 0.000 2.168 119 G HA2 -0.070 3.887 3.960 -0.004 0.000 0.257 119 G HA3 -0.070 3.887 3.960 -0.004 0.000 0.257 119 G C 0.576 175.518 174.900 0.071 0.000 0.997 119 G CA 0.691 45.835 45.100 0.073 0.000 0.708 119 G HN 1.108 nan 8.290 nan 0.000 0.520 120 G N -2.308 106.554 108.800 0.104 0.000 2.708 120 G HA2 0.754 4.711 3.960 -0.004 0.000 0.289 120 G HA3 0.754 4.711 3.960 -0.004 0.000 0.289 120 G C -0.905 174.038 174.900 0.073 0.000 1.416 120 G CA 0.344 45.467 45.100 0.038 0.000 0.829 120 G HN 0.681 nan 8.290 nan 0.000 0.480 121 T N 0.442 114.985 114.554 -0.017 0.000 2.807 121 T HA 0.580 4.927 4.350 -0.004 0.000 0.279 121 T C -1.505 173.187 174.700 -0.013 0.000 0.993 121 T CA -0.037 62.101 62.100 0.063 0.000 0.970 121 T CB 1.001 69.895 68.868 0.044 0.000 0.950 121 T HN 0.308 nan 8.240 nan 0.000 0.441 122 Y N 1.183 121.551 120.300 0.113 0.000 2.364 122 Y HA 0.340 4.887 4.550 -0.006 0.000 0.340 122 Y C 0.562 176.522 175.900 0.100 0.000 0.975 122 Y CA -1.239 56.959 58.100 0.162 0.000 1.089 122 Y CB 1.109 39.737 38.460 0.281 0.000 1.192 122 Y HN 0.553 nan 8.280 nan 0.000 0.454 123 D N 3.821 124.340 120.400 0.198 0.000 2.302 123 D HA 0.314 4.952 4.640 -0.004 0.000 0.248 123 D C -0.337 175.946 176.300 -0.028 0.000 1.094 123 D CA 0.205 54.188 54.000 -0.027 0.000 0.897 123 D CB 1.731 42.412 40.800 -0.199 0.000 1.200 123 D HN 0.419 nan 8.370 nan 0.000 0.429 124 I N 2.311 122.754 120.570 -0.210 0.000 2.377 124 I HA 0.266 4.434 4.170 -0.004 0.000 0.293 124 I C -0.790 175.121 176.117 -0.343 0.000 0.987 124 I CA -0.651 60.625 61.300 -0.040 0.000 1.185 124 I CB 0.748 38.826 38.000 0.129 0.000 1.341 124 I HN 0.223 nan 8.210 nan 0.000 0.455 125 Y N 3.326 123.665 120.300 0.064 0.000 2.553 125 Y HA 0.530 5.078 4.550 -0.003 0.000 0.347 125 Y C -0.360 175.583 175.900 0.071 0.000 1.019 125 Y CA -1.008 57.097 58.100 0.008 0.000 1.032 125 Y CB 1.694 40.082 38.460 -0.120 0.000 1.284 125 Y HN 0.434 nan 8.280 nan 0.000 0.466 126 E N 1.267 121.595 120.200 0.214 0.000 2.234 126 E HA 0.622 4.969 4.350 -0.004 0.000 0.266 126 E C -1.279 175.440 176.600 0.198 0.000 0.877 126 E CA -0.596 55.934 56.400 0.217 0.000 0.758 126 E CB 1.686 31.436 29.700 0.085 0.000 1.170 126 E HN 0.800 nan 8.360 nan 0.000 0.415 127 T N 0.392 115.095 114.554 0.248 0.000 2.864 127 T HA 0.504 4.851 4.350 -0.004 0.000 0.289 127 T C -0.940 173.808 174.700 0.080 0.000 1.082 127 T CA -0.926 61.260 62.100 0.144 0.000 1.009 127 T CB 1.769 70.730 68.868 0.155 0.000 1.234 127 T HN 0.306 nan 8.240 nan 0.000 0.526 128 D N -0.373 120.026 120.400 -0.001 0.000 2.649 128 D HA 0.444 5.082 4.640 -0.004 0.000 0.249 128 D C -0.865 175.321 176.300 -0.190 0.000 1.112 128 D CA -0.647 53.297 54.000 -0.093 0.000 0.850 128 D CB 1.297 42.062 40.800 -0.059 0.000 1.399 128 D HN 0.377 nan 8.370 nan 0.000 0.503 129 R N 2.455 122.700 120.500 -0.424 0.000 2.393 129 R HA 0.472 4.809 4.340 -0.004 0.000 0.315 129 R C -0.779 175.250 176.300 -0.452 0.000 0.952 129 R CA -0.600 55.174 56.100 -0.543 0.000 0.842 129 R CB 1.605 31.250 30.300 -1.092 0.000 1.163 129 R HN 0.378 nan 8.270 nan 0.000 0.450 130 T N 3.568 117.992 114.554 -0.217 0.000 2.756 130 T HA 0.181 4.529 4.350 -0.004 0.000 0.290 130 T C 0.122 174.792 174.700 -0.050 0.000 0.985 130 T CA -0.604 61.428 62.100 -0.113 0.000 0.955 130 T CB 0.363 69.193 68.868 -0.063 0.000 0.930 130 T HN 0.468 nan 8.240 nan 0.000 0.451 131 N N 3.149 121.845 118.700 -0.005 0.000 2.714 131 N HA -0.139 4.598 4.740 -0.004 0.000 0.253 131 N C -0.361 175.194 175.510 0.075 0.000 1.024 131 N CA 0.764 53.842 53.050 0.046 0.000 0.726 131 N CB -0.472 38.034 38.487 0.031 0.000 0.908 131 N HN 0.615 nan 8.380 nan 0.000 0.542 132 Q N -0.724 119.154 119.800 0.131 0.000 2.297 132 Q HA 0.552 4.889 4.340 -0.004 0.000 0.269 132 Q C -2.273 173.889 176.000 0.269 0.000 1.051 132 Q CA -1.736 54.181 55.803 0.190 0.000 0.869 132 Q CB 0.932 29.776 28.738 0.176 0.000 1.346 132 Q HN 0.022 nan 8.270 nan 0.000 0.457 133 P HA -0.014 nan 4.420 nan 0.000 0.265 133 P C -0.602 176.750 177.300 0.086 0.000 1.187 133 P CA 0.534 63.715 63.100 0.136 0.000 0.766 133 P CB 0.591 32.383 31.700 0.153 0.000 0.820 134 S N 1.540 117.146 115.700 -0.157 0.000 2.656 134 S HA 0.346 4.813 4.470 -0.004 0.000 0.273 134 S C 0.938 175.071 174.600 -0.778 0.000 1.168 134 S CA -0.778 57.097 58.200 -0.543 0.000 0.817 134 S CB 0.263 63.111 63.200 -0.587 0.000 1.146 134 S HN 0.343 nan 8.310 nan 0.000 0.475 135 I N -1.633 118.098 120.570 -1.399 0.000 2.850 135 I HA 0.179 4.347 4.170 -0.004 0.000 0.266 135 I C 0.859 176.534 176.117 -0.736 0.000 1.257 135 I CA 0.895 61.490 61.300 -1.175 0.000 1.465 135 I CB -0.371 36.510 38.000 -1.864 0.000 1.091 135 I HN 0.272 nan 8.210 nan 0.000 0.467 136 K N 2.174 122.204 120.400 -0.616 0.000 2.726 136 K HA 0.434 4.752 4.320 -0.004 0.000 0.209 136 K C 0.635 177.109 176.600 -0.210 0.000 1.082 136 K CA 0.417 56.495 56.287 -0.349 0.000 1.081 136 K CB 0.295 32.616 32.500 -0.297 0.000 0.830 136 K HN 0.533 nan 8.250 nan 0.000 0.470 137 G N 0.363 109.046 108.800 -0.195 0.000 2.642 137 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.231 137 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.231 137 G C -0.413 174.461 174.900 -0.043 0.000 1.338 137 G CA -0.528 44.517 45.100 -0.091 0.000 0.883 137 G HN 0.013 nan 8.290 nan 0.000 0.570 138 V N 1.166 121.088 119.914 0.013 0.000 2.493 138 V HA 0.452 4.570 4.120 -0.004 0.000 0.292 138 V C 1.093 177.231 176.094 0.073 0.000 1.016 138 V CA 1.351 63.688 62.300 0.061 0.000 1.097 138 V CB 0.029 31.886 31.823 0.056 0.000 0.947 138 V HN 2.198 nan 8.190 nan 0.000 0.479 139 A N 4.210 127.121 122.820 0.152 0.000 2.612 139 A HA 0.759 5.076 4.320 -0.004 0.000 0.293 139 A C -0.430 177.319 177.584 0.275 0.000 1.075 139 A CA -0.644 51.507 52.037 0.189 0.000 0.680 139 A CB 1.732 20.831 19.000 0.165 0.000 1.279 139 A HN 0.585 nan 8.150 nan 0.000 0.411 140 T N 1.707 116.374 114.554 0.187 0.000 2.829 140 T HA 0.722 5.070 4.350 -0.004 0.000 0.282 140 T C -0.774 174.049 174.700 0.206 0.000 0.990 140 T CA 0.219 62.365 62.100 0.076 0.000 1.028 140 T CB -0.057 68.819 68.868 0.012 0.000 0.951 140 T HN 1.152 nan 8.240 nan 0.000 0.460 141 F N -0.946 119.016 119.950 0.020 0.000 2.719 141 F HA 0.722 5.247 4.527 -0.004 0.000 0.309 141 F C -0.572 175.198 175.800 -0.049 0.000 1.138 141 F CA -1.281 56.715 58.000 -0.006 0.000 0.943 141 F CB 0.688 39.715 39.000 0.045 0.000 1.304 141 F HN 0.335 nan 8.300 nan 0.000 0.445 142 S N 0.652 116.389 115.700 0.062 0.000 2.632 142 S HA 0.538 5.005 4.470 -0.004 0.000 0.271 142 S C -0.883 173.651 174.600 -0.109 0.000 1.260 142 S CA -0.763 57.413 58.200 -0.041 0.000 1.010 142 S CB 1.276 64.480 63.200 0.007 0.000 0.965 142 S HN 0.608 nan 8.310 nan 0.000 0.534 143 Q N 0.940 120.705 119.800 -0.059 0.000 2.337 143 Q HA 0.461 4.799 4.340 -0.004 0.000 0.266 143 Q C -1.662 174.325 176.000 -0.022 0.000 1.023 143 Q CA -0.691 55.016 55.803 -0.161 0.000 0.829 143 Q CB 1.493 30.251 28.738 0.033 0.000 1.306 143 Q HN 0.545 nan 8.270 nan 0.000 0.449 144 Y N 0.636 120.650 120.300 -0.476 0.000 2.352 144 Y HA 0.461 5.010 4.550 -0.002 0.000 0.339 144 Y C -0.895 174.550 175.900 -0.758 0.000 0.992 144 Y CA -1.686 55.984 58.100 -0.715 0.000 1.100 144 Y CB 0.901 38.561 38.460 -1.334 0.000 1.192 144 Y HN 0.554 nan 8.280 nan 0.000 0.458 145 W N 0.590 121.758 121.300 -0.221 0.000 2.785 145 W HA 0.681 5.340 4.660 -0.002 0.000 0.333 145 W C -0.599 176.119 176.519 0.331 0.000 1.062 145 W CA -0.629 56.778 57.345 0.103 0.000 1.233 145 W CB 2.066 31.571 29.460 0.076 0.000 1.413 145 W HN 0.218 nan 8.180 nan 0.000 0.489 146 S N 1.479 117.627 115.700 0.747 0.000 2.552 146 S HA 0.693 5.160 4.470 -0.004 0.000 0.314 146 S C -0.686 174.299 174.600 0.642 0.000 1.099 146 S CA -0.588 58.029 58.200 0.696 0.000 1.070 146 S CB 1.279 64.820 63.200 0.569 0.000 0.998 146 S HN 0.290 nan 8.310 nan 0.000 0.474 147 T N 3.357 118.275 114.554 0.607 0.000 2.847 147 T HA 0.367 4.714 4.350 -0.004 0.000 0.291 147 T C 0.073 174.920 174.700 0.244 0.000 0.998 147 T CA -0.623 61.696 62.100 0.366 0.000 0.967 147 T CB 0.967 69.865 68.868 0.050 0.000 0.954 147 T HN 0.463 nan 8.240 nan 0.000 0.441 148 R N 1.660 122.212 120.500 0.087 0.000 2.756 148 R HA 0.153 4.490 4.340 -0.004 0.000 0.264 148 R C 1.366 177.681 176.300 0.026 0.000 1.026 148 R CA 0.067 55.953 56.100 -0.358 0.000 1.121 148 R CB 0.456 30.540 30.300 -0.360 0.000 0.999 148 R HN 0.584 nan 8.270 nan 0.000 0.449 149 R N 0.157 120.639 120.500 -0.031 0.000 2.200 149 R HA 0.009 4.347 4.340 -0.004 0.000 0.208 149 R C 0.029 176.449 176.300 0.200 0.000 1.033 149 R CA 0.911 57.063 56.100 0.087 0.000 1.000 149 R CB 0.300 30.618 30.300 0.031 0.000 0.906 149 R HN 0.639 nan 8.270 nan 0.000 0.462 150 S N 0.036 115.820 115.700 0.141 0.000 2.547 150 S HA 0.368 4.835 4.470 -0.004 0.000 0.281 150 S C -0.810 173.783 174.600 -0.012 0.000 1.118 150 S CA -1.154 57.105 58.200 0.098 0.000 0.947 150 S CB 2.400 65.622 63.200 0.036 0.000 1.053 150 S HN -0.063 nan 8.310 nan 0.000 0.482 151 K N 1.593 121.861 120.400 -0.221 0.000 2.485 151 K HA 0.186 4.504 4.320 -0.004 0.000 0.277 151 K C 0.141 176.677 176.600 -0.108 0.000 0.990 151 K CA 0.200 56.288 56.287 -0.333 0.000 0.994 151 K CB 0.350 32.551 32.500 -0.498 0.000 0.906 151 K HN 0.655 nan 8.250 nan 0.000 0.488 152 R N 0.727 121.206 120.500 -0.036 0.000 2.604 152 R HA 0.124 4.461 4.340 -0.004 0.000 0.270 152 R C -0.462 175.894 176.300 0.092 0.000 1.052 152 R CA -0.381 55.739 56.100 0.034 0.000 0.902 152 R CB 1.456 31.799 30.300 0.071 0.000 1.233 152 R HN 0.788 nan 8.270 nan 0.000 0.455 153 T N -1.437 113.157 114.554 0.067 0.000 3.145 153 T HA 0.245 4.592 4.350 -0.004 0.000 0.281 153 T C -0.256 174.370 174.700 -0.123 0.000 1.003 153 T CA 0.179 62.340 62.100 0.102 0.000 0.901 153 T CB -0.017 68.931 68.868 0.133 0.000 1.112 153 T HN 0.510 nan 8.240 nan 0.000 0.535 154 S N -1.058 114.430 115.700 -0.353 0.000 2.565 154 S HA 0.874 5.342 4.470 -0.004 0.000 0.269 154 S C -0.220 174.019 174.600 -0.602 0.000 1.153 154 S CA -0.223 57.510 58.200 -0.778 0.000 0.835 154 S CB 1.581 64.589 63.200 -0.320 0.000 1.122 154 S HN 1.434 nan 8.310 nan 0.000 0.462 155 G N 0.369 108.802 108.800 -0.613 0.000 2.340 155 G HA2 0.368 4.325 3.960 -0.004 0.000 0.282 155 G HA3 0.368 4.325 3.960 -0.004 0.000 0.282 155 G C -1.183 173.699 174.900 -0.030 0.000 1.312 155 G CA -0.240 44.747 45.100 -0.188 0.000 0.942 155 G HN 1.103 nan 8.290 nan 0.000 0.495 156 T N 0.734 115.348 114.554 0.100 0.000 2.794 156 T HA 0.642 4.989 4.350 -0.004 0.000 0.280 156 T C 0.095 174.915 174.700 0.200 0.000 0.987 156 T CA -0.109 62.081 62.100 0.149 0.000 0.993 156 T CB 1.107 70.025 68.868 0.083 0.000 0.939 156 T HN 0.498 nan 8.240 nan 0.000 0.449 157 I N 2.667 123.351 120.570 0.190 0.000 2.328 157 I HA 0.207 4.375 4.170 -0.004 0.000 0.287 157 I C 0.358 176.488 176.117 0.022 0.000 1.012 157 I CA -0.498 60.870 61.300 0.113 0.000 1.195 157 I CB 1.418 39.444 38.000 0.043 0.000 1.350 157 I HN 0.540 nan 8.210 nan 0.000 0.464 158 S N 5.422 121.123 115.700 0.003 0.000 3.919 158 S HA 0.068 4.536 4.470 -0.004 0.000 0.245 158 S C 1.571 176.073 174.600 -0.164 0.000 1.344 158 S CA -0.479 57.674 58.200 -0.079 0.000 0.896 158 S CB 0.192 63.336 63.200 -0.094 0.000 1.557 158 S HN 0.486 nan 8.310 nan 0.000 0.468 159 V N 2.398 122.159 119.914 -0.255 0.000 2.250 159 V HA -0.249 3.869 4.120 -0.004 0.000 0.250 159 V C 2.372 177.910 176.094 -0.928 0.000 1.060 159 V CA 2.281 64.237 62.300 -0.573 0.000 1.030 159 V CB -0.896 30.583 31.823 -0.573 0.000 0.643 159 V HN 0.691 nan 8.190 nan 0.000 0.445 160 S N 0.067 115.370 115.700 -0.662 0.000 2.399 160 S HA -0.182 4.285 4.470 -0.004 0.000 0.231 160 S C 1.788 176.152 174.600 -0.394 0.000 1.022 160 S CA 1.417 59.302 58.200 -0.525 0.000 0.983 160 S CB -0.531 62.565 63.200 -0.174 0.000 0.803 160 S HN 0.646 nan 8.310 nan 0.000 0.480 161 N N 1.375 119.858 118.700 -0.362 0.000 2.104 161 N HA -0.101 4.636 4.740 -0.004 0.000 0.190 161 N C 1.483 176.690 175.510 -0.506 0.000 1.024 161 N CA 1.294 54.127 53.050 -0.362 0.000 0.853 161 N CB -0.539 37.734 38.487 -0.358 0.000 1.008 161 N HN 0.550 nan 8.380 nan 0.000 0.424 162 H N -0.650 118.032 119.070 -0.645 0.000 2.353 162 H HA -0.066 4.487 4.556 -0.005 0.000 0.300 162 H C 1.556 176.184 175.328 -1.167 0.000 1.090 162 H CA 1.043 56.529 56.048 -0.936 0.000 1.327 162 H CB -0.273 28.840 29.762 -1.082 0.000 1.383 162 H HN 0.184 nan 8.280 nan 0.000 0.508 163 F N 1.382 120.722 119.950 -1.016 0.000 2.095 163 F HA -0.124 4.400 4.527 -0.005 0.000 0.298 163 F C 2.650 178.150 175.800 -0.500 0.000 1.104 163 F CA 0.859 58.309 58.000 -0.916 0.000 1.232 163 F CB -0.848 37.434 39.000 -1.197 0.000 0.987 163 F HN 0.036 nan 8.300 nan 0.000 0.475 164 R N -0.089 120.310 120.500 -0.167 0.000 2.081 164 R HA -0.134 4.203 4.340 -0.004 0.000 0.235 164 R C 2.377 178.643 176.300 -0.057 0.000 1.131 164 R CA 1.330 57.407 56.100 -0.039 0.000 0.960 164 R CB -0.706 29.572 30.300 -0.037 0.000 0.856 164 R HN 0.254 nan 8.270 nan 0.000 0.436 165 A N 0.612 123.343 122.820 -0.149 0.000 1.873 165 A HA -0.163 4.154 4.320 -0.004 0.000 0.215 165 A C 1.652 179.275 177.584 0.066 0.000 1.186 165 A CA 1.017 53.005 52.037 -0.082 0.000 0.616 165 A CB -0.706 18.201 19.000 -0.156 0.000 0.823 165 A HN 0.360 nan 8.150 nan 0.000 0.442 166 W N 0.378 121.640 121.300 -0.064 0.000 2.333 166 W HA -0.134 4.522 4.660 -0.006 0.000 0.316 166 W C 2.247 178.670 176.519 -0.161 0.000 1.215 166 W CA 1.097 58.356 57.345 -0.144 0.000 1.278 166 W CB -1.321 28.033 29.460 -0.177 0.000 1.154 166 W HN 0.528 nan 8.180 nan 0.000 0.486 167 E N -0.296 119.988 120.200 0.141 0.000 2.110 167 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 167 E C 2.235 178.857 176.600 0.037 0.000 0.988 167 E CA 1.474 57.919 56.400 0.076 0.000 0.804 167 E CB -0.539 29.230 29.700 0.114 0.000 0.745 167 E HN 0.011 nan 8.360 nan 0.000 0.458 168 S N 0.487 116.206 115.700 0.033 0.000 2.419 168 S HA -0.084 4.383 4.470 -0.004 0.000 0.235 168 S C 1.662 176.264 174.600 0.003 0.000 1.019 168 S CA 0.755 58.962 58.200 0.013 0.000 0.982 168 S CB -0.005 63.198 63.200 0.004 0.000 0.789 168 S HN 0.173 nan 8.310 nan 0.000 0.490 169 L N 0.268 121.494 121.223 0.004 0.000 2.611 169 L HA 0.290 4.628 4.340 -0.004 0.000 0.229 169 L C 1.587 178.432 176.870 -0.042 0.000 1.137 169 L CA 0.383 55.212 54.840 -0.019 0.000 0.901 169 L CB -0.239 41.809 42.059 -0.018 0.000 1.098 169 L HN 0.466 nan 8.230 nan 0.000 0.456 170 G N 0.249 109.029 108.800 -0.035 0.000 2.159 170 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.256 170 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.256 170 G C 0.311 175.161 174.900 -0.084 0.000 0.977 170 G CA -0.116 44.961 45.100 -0.039 0.000 0.652 170 G HN 0.318 nan 8.290 nan 0.000 0.531 171 M N 2.256 121.745 119.600 -0.185 0.000 3.011 171 M HA 0.258 4.735 4.480 -0.004 0.000 0.292 171 M C 0.245 176.412 176.300 -0.221 0.000 1.440 171 M CA -0.283 54.727 55.300 -0.483 0.000 1.552 171 M CB -0.264 31.714 32.600 -1.038 0.000 1.187 171 M HN 0.408 nan 8.290 nan 0.000 0.520 172 N N 2.365 121.088 118.700 0.039 0.000 2.529 172 N HA 0.522 5.259 4.740 -0.004 0.000 0.278 172 N C -0.810 174.862 175.510 0.270 0.000 1.146 172 N CA -0.151 52.985 53.050 0.144 0.000 0.980 172 N CB 0.848 39.389 38.487 0.091 0.000 1.124 172 N HN 0.470 nan 8.380 nan 0.000 0.458 173 M N 0.639 120.352 119.600 0.188 0.000 2.537 173 M HA 0.470 4.948 4.480 -0.004 0.000 0.324 173 M C 0.904 177.233 176.300 0.049 0.000 1.187 173 M CA -0.722 54.648 55.300 0.116 0.000 0.993 173 M CB 1.983 34.593 32.600 0.015 0.000 1.666 173 M HN 0.800 nan 8.290 nan 0.000 0.461 174 G N 0.126 108.935 108.800 0.014 0.000 2.695 174 G HA2 0.288 4.245 3.960 -0.004 0.000 0.213 174 G HA3 0.288 4.245 3.960 -0.004 0.000 0.213 174 G C -0.826 174.070 174.900 -0.007 0.000 1.406 174 G CA -0.577 44.528 45.100 0.008 0.000 1.049 174 G HN 0.626 nan 8.290 nan 0.000 0.573 175 D N 1.218 121.619 120.400 0.001 0.000 2.390 175 D HA 0.157 4.794 4.640 -0.004 0.000 0.249 175 D C 0.645 176.963 176.300 0.029 0.000 1.144 175 D CA 0.118 54.116 54.000 -0.003 0.000 0.880 175 D CB 0.915 41.722 40.800 0.011 0.000 1.182 175 D HN -0.075 nan 8.370 nan 0.000 0.451 176 M N 2.487 122.072 119.600 -0.025 0.000 2.269 176 M HA -0.072 4.405 4.480 -0.004 0.000 0.350 176 M C 0.651 177.088 176.300 0.229 0.000 1.429 176 M CA 0.343 55.651 55.300 0.014 0.000 1.063 176 M CB -0.038 32.332 32.600 -0.383 0.000 1.841 176 M HN 0.547 nan 8.290 nan 0.000 0.455 177 Y N 1.925 122.352 120.300 0.212 0.000 2.522 177 Y HA 0.271 4.818 4.550 -0.004 0.000 0.277 177 Y C 0.452 176.541 175.900 0.315 0.000 1.104 177 Y CA 0.545 58.773 58.100 0.213 0.000 1.260 177 Y CB 0.876 39.384 38.460 0.080 0.000 1.151 177 Y HN 0.740 nan 8.280 nan 0.000 0.539 178 E N -0.091 120.389 120.200 0.466 0.000 2.388 178 E HA 0.468 4.816 4.350 -0.004 0.000 0.281 178 E C -2.289 174.578 176.600 0.444 0.000 1.046 178 E CA -0.744 55.831 56.400 0.292 0.000 0.825 178 E CB 2.090 31.877 29.700 0.144 0.000 1.243 178 E HN -0.098 nan 8.360 nan 0.000 0.438 179 V N 1.759 121.890 119.914 0.361 0.000 2.733 179 V HA 0.949 5.066 4.120 -0.004 0.000 0.306 179 V C -1.811 174.405 176.094 0.202 0.000 1.084 179 V CA 0.290 62.808 62.300 0.363 0.000 0.905 179 V CB 1.517 33.643 31.823 0.506 0.000 1.010 179 V HN 0.855 nan 8.190 nan 0.000 0.424 180 A N 6.447 129.381 122.820 0.191 0.000 2.532 180 A HA 0.628 4.946 4.320 -0.004 0.000 0.296 180 A C -1.522 176.174 177.584 0.187 0.000 1.058 180 A CA -0.505 51.647 52.037 0.192 0.000 0.729 180 A CB 1.588 20.698 19.000 0.183 0.000 1.285 180 A HN 1.076 nan 8.150 nan 0.000 0.396 181 L N 2.261 123.602 121.223 0.197 0.000 2.462 181 L HA 0.521 4.859 4.340 -0.004 0.000 0.272 181 L C -0.498 176.529 176.870 0.263 0.000 1.166 181 L CA 1.271 56.203 54.840 0.153 0.000 0.880 181 L CB 0.361 42.486 42.059 0.112 0.000 1.142 181 L HN 0.818 nan 8.230 nan 0.000 0.473 182 T N 4.368 119.043 114.554 0.201 0.000 2.912 182 T HA 0.485 4.832 4.350 -0.004 0.000 0.299 182 T C -0.614 174.223 174.700 0.227 0.000 1.052 182 T CA -0.445 61.788 62.100 0.221 0.000 0.996 182 T CB 2.226 71.144 68.868 0.083 0.000 1.070 182 T HN 0.315 nan 8.240 nan 0.000 0.465 183 V N 2.650 122.754 119.914 0.317 0.000 2.384 183 V HA 0.501 4.619 4.120 -0.004 0.000 0.287 183 V C 0.020 176.212 176.094 0.163 0.000 1.020 183 V CA -0.670 61.801 62.300 0.285 0.000 0.850 183 V CB 1.417 33.466 31.823 0.376 0.000 0.987 183 V HN 0.878 nan 8.190 nan 0.000 0.436 184 E N 3.022 123.266 120.200 0.073 0.000 2.183 184 E HA 0.711 5.058 4.350 -0.004 0.000 0.271 184 E C -0.188 176.246 176.600 -0.278 0.000 0.919 184 E CA -0.548 55.797 56.400 -0.092 0.000 0.781 184 E CB 1.999 31.723 29.700 0.040 0.000 1.140 184 E HN 0.808 nan 8.360 nan 0.000 0.402 185 G N 2.612 111.143 108.800 -0.448 0.000 2.513 185 G HA2 0.396 4.353 3.960 -0.004 0.000 0.317 185 G HA3 0.396 4.353 3.960 -0.004 0.000 0.317 185 G C -2.019 172.831 174.900 -0.083 0.000 1.277 185 G CA -0.432 44.396 45.100 -0.455 0.000 0.955 185 G HN 0.446 nan 8.290 nan 0.000 0.484 186 Y N 1.350 121.604 120.300 -0.076 0.000 2.326 186 Y HA 0.364 4.912 4.550 -0.003 0.000 0.329 186 Y C 0.606 176.536 175.900 0.051 0.000 0.973 186 Y CA -0.592 57.495 58.100 -0.021 0.000 1.162 186 Y CB 1.281 39.710 38.460 -0.051 0.000 1.147 186 Y HN 0.787 nan 8.280 nan 0.000 0.456 187 Q N 3.365 122.912 119.800 -0.422 0.000 2.443 187 Q HA -0.214 4.124 4.340 -0.004 0.000 0.337 187 Q C -0.536 175.416 176.000 -0.079 0.000 1.401 187 Q CA 1.337 56.929 55.803 -0.351 0.000 0.943 187 Q CB -1.309 27.040 28.738 -0.647 0.000 1.177 187 Q HN 0.779 nan 8.270 nan 0.000 0.394 188 S N -2.699 113.056 115.700 0.092 0.000 2.683 188 S HA 0.791 5.259 4.470 -0.004 0.000 0.269 188 S C -0.815 173.946 174.600 0.268 0.000 1.165 188 S CA -0.568 57.742 58.200 0.183 0.000 0.840 188 S CB 2.293 65.658 63.200 0.275 0.000 1.169 188 S HN 0.119 nan 8.310 nan 0.000 0.490 189 S N -1.227 114.499 115.700 0.043 0.000 2.661 189 S HA 1.046 5.513 4.470 -0.004 0.000 0.285 189 S C 0.008 174.079 174.600 -0.880 0.000 1.138 189 S CA -0.187 57.751 58.200 -0.437 0.000 0.855 189 S CB 1.398 64.438 63.200 -0.267 0.000 1.136 189 S HN 1.882 nan 8.310 nan 0.000 0.484 190 G N 0.596 108.458 108.800 -1.563 0.000 2.327 190 G HA2 0.507 4.464 3.960 -0.004 0.000 0.291 190 G HA3 0.507 4.464 3.960 -0.004 0.000 0.291 190 G C -1.374 172.626 174.900 -1.499 0.000 1.290 190 G CA 0.004 44.280 45.100 -1.373 0.000 0.857 190 G HN 1.362 nan 8.290 nan 0.000 0.520 191 S N -1.579 113.609 115.700 -0.854 0.000 2.638 191 S HA 1.025 5.492 4.470 -0.004 0.000 0.274 191 S C -0.550 174.039 174.600 -0.018 0.000 1.157 191 S CA 0.155 58.140 58.200 -0.358 0.000 0.826 191 S CB 1.677 64.747 63.200 -0.217 0.000 1.139 191 S HN 2.632 nan 8.310 nan 0.000 0.474 192 A N 0.767 123.663 122.820 0.127 0.000 2.566 192 A HA 0.784 5.101 4.320 -0.004 0.000 0.297 192 A C -1.613 176.023 177.584 0.087 0.000 1.059 192 A CA -0.654 51.506 52.037 0.206 0.000 0.691 192 A CB 1.470 20.732 19.000 0.435 0.000 1.282 192 A HN 0.862 nan 8.150 nan 0.000 0.401 193 N N 1.178 119.923 118.700 0.076 0.000 2.531 193 N HA 0.451 5.188 4.740 -0.004 0.000 0.268 193 N C -1.446 174.037 175.510 -0.045 0.000 1.023 193 N CA -0.229 52.832 53.050 0.018 0.000 0.896 193 N CB 1.594 40.129 38.487 0.081 0.000 1.233 193 N HN 0.360 nan 8.380 nan 0.000 0.512 194 V N 5.987 125.723 119.914 -0.295 0.000 2.352 194 V HA 0.066 4.184 4.120 -0.004 0.000 0.253 194 V C 0.473 176.387 176.094 -0.299 0.000 1.083 194 V CA -0.203 61.828 62.300 -0.449 0.000 0.993 194 V CB -0.979 30.333 31.823 -0.851 0.000 1.111 194 V HN 0.689 nan 8.190 nan 0.000 0.490 195 Y N 2.196 122.435 120.300 -0.101 0.000 2.500 195 Y HA 0.456 5.003 4.550 -0.004 0.000 0.270 195 Y C 0.968 176.837 175.900 -0.052 0.000 1.134 195 Y CA -0.215 57.846 58.100 -0.065 0.000 1.293 195 Y CB 0.261 38.696 38.460 -0.042 0.000 1.063 195 Y HN 0.469 nan 8.280 nan 0.000 0.534 196 S N 1.156 116.652 115.700 -0.340 0.000 2.575 196 S HA 0.564 5.031 4.470 -0.004 0.000 0.278 196 S C -1.866 172.657 174.600 -0.127 0.000 1.139 196 S CA -0.727 57.383 58.200 -0.150 0.000 0.954 196 S CB 0.998 64.142 63.200 -0.093 0.000 1.054 196 S HN 0.436 nan 8.310 nan 0.000 0.483 197 N N 2.410 121.075 118.700 -0.059 0.000 2.976 197 N HA 0.272 5.009 4.740 -0.004 0.000 0.249 197 N C -1.936 173.575 175.510 0.001 0.000 1.258 197 N CA -0.148 52.901 53.050 -0.002 0.000 0.864 197 N CB 1.391 39.862 38.487 -0.026 0.000 1.551 197 N HN 0.413 nan 8.380 nan 0.000 0.607 198 T N 2.963 117.588 114.554 0.119 0.000 2.815 198 T HA 0.398 4.745 4.350 -0.004 0.000 0.289 198 T C -0.646 174.208 174.700 0.257 0.000 1.000 198 T CA -0.424 61.805 62.100 0.216 0.000 0.958 198 T CB 0.952 69.910 68.868 0.150 0.000 0.944 198 T HN 0.411 nan 8.240 nan 0.000 0.442 199 L N 4.470 125.911 121.223 0.362 0.000 2.265 199 L HA 0.553 4.891 4.340 -0.004 0.000 0.288 199 L C -0.093 176.852 176.870 0.125 0.000 1.058 199 L CA -0.084 54.880 54.840 0.208 0.000 0.809 199 L CB 0.300 42.461 42.059 0.171 0.000 1.179 199 L HN 0.493 nan 8.230 nan 0.000 0.429 200 R N 5.738 126.295 120.500 0.096 0.000 2.460 200 R HA 0.649 4.987 4.340 -0.004 0.000 0.303 200 R C -1.102 175.235 176.300 0.061 0.000 0.968 200 R CA -0.647 55.493 56.100 0.068 0.000 0.889 200 R CB 1.645 31.981 30.300 0.059 0.000 1.123 200 R HN 0.649 nan 8.270 nan 0.000 0.455 201 I N 3.270 123.874 120.570 0.057 0.000 2.439 201 I HA 0.153 4.320 4.170 -0.004 0.000 0.285 201 I C -0.306 175.838 176.117 0.045 0.000 1.021 201 I CA -0.642 60.697 61.300 0.065 0.000 1.091 201 I CB 1.658 39.717 38.000 0.099 0.000 1.242 201 I HN 0.683 nan 8.210 nan 0.000 0.439 202 N N 4.962 123.682 118.700 0.034 0.000 2.735 202 N HA -0.199 4.538 4.740 -0.004 0.000 0.248 202 N C 0.967 176.489 175.510 0.021 0.000 1.083 202 N CA 1.292 54.355 53.050 0.022 0.000 0.703 202 N CB -0.961 37.538 38.487 0.020 0.000 1.005 202 N HN 1.181 nan 8.380 nan 0.000 0.550 203 G N -1.081 107.733 108.800 0.024 0.000 2.184 203 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.264 203 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.264 203 G C -0.096 174.822 174.900 0.030 0.000 0.975 203 G CA 0.542 45.657 45.100 0.025 0.000 0.642 203 G HN 0.644 nan 8.290 nan 0.000 0.536 204 N N 2.057 120.776 118.700 0.032 0.000 2.425 204 N HA 0.539 5.276 4.740 -0.004 0.000 0.268 204 N C -2.854 172.679 175.510 0.037 0.000 0.991 204 N CA -1.630 51.440 53.050 0.032 0.000 0.931 204 N CB 1.813 40.315 38.487 0.026 0.000 1.130 204 N HN 0.099 nan 8.380 nan 0.000 0.493 205 P HA 0.051 nan 4.420 nan 0.000 0.272 205 P C -0.033 177.285 177.300 0.030 0.000 1.223 205 P CA -0.530 62.608 63.100 0.064 0.000 0.784 205 P CB 0.643 32.397 31.700 0.090 0.000 0.923 206 L N 0.000 121.214 121.223 -0.015 0.000 2.949 206 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 206 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 206 L CB 0.000 41.700 42.059 -0.598 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502