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 1h4g_1_B DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVEYYIVDSW DATA SEQUENCE GNWRPPGATP KGTITVDGGT YDIYETLRVN QPSIKGIATF KQYWSVRRSK DATA SEQUENCE RTSGTISVSN HFRAWENLGM NMGKMYEVAL TVEGYQSSGS ANVYSNTLRI DATA SEQUENCE NGNPLS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.087 176.117 -0.050 0.000 1.063 2 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 2 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 3 V N 4.137 124.035 119.914 -0.027 0.000 2.448 3 V HA 0.502 4.620 4.120 -0.003 0.000 0.295 3 V C 0.714 176.713 176.094 -0.160 0.000 1.025 3 V CA -0.030 62.231 62.300 -0.066 0.000 0.859 3 V CB 1.688 33.522 31.823 0.019 0.000 0.988 3 V HN 0.934 nan 8.190 nan 0.000 0.431 4 T N -1.305 112.990 114.554 -0.433 0.000 3.058 4 T HA 0.285 4.633 4.350 -0.003 0.000 0.278 4 T C -0.084 174.068 174.700 -0.913 0.000 0.974 4 T CA 0.220 62.029 62.100 -0.485 0.000 0.893 4 T CB 0.106 68.887 68.868 -0.145 0.000 1.138 4 T HN 0.722 nan 8.240 nan 0.000 0.529 5 D N -0.049 119.640 120.400 -1.184 0.000 2.665 5 D HA 0.277 4.915 4.640 -0.003 0.000 0.287 5 D C -1.450 174.537 176.300 -0.523 0.000 1.266 5 D CA -0.811 52.746 54.000 -0.740 0.000 0.830 5 D CB -0.031 40.601 40.800 -0.279 0.000 1.356 5 D HN -0.166 nan 8.370 nan 0.000 0.437 6 N N -0.174 118.470 118.700 -0.093 0.000 2.411 6 N HA 0.399 5.137 4.740 -0.003 0.000 0.265 6 N C -0.507 175.045 175.510 0.069 0.000 1.266 6 N CA 0.383 53.504 53.050 0.118 0.000 0.889 6 N CB 0.074 38.631 38.487 0.117 0.000 1.069 6 N HN 0.580 nan 8.380 nan 0.000 0.476 7 S N 0.468 116.252 115.700 0.140 0.000 2.565 7 S HA 0.664 5.132 4.470 -0.003 0.000 0.274 7 S C -0.694 173.943 174.600 0.060 0.000 1.144 7 S CA -1.126 57.122 58.200 0.080 0.000 0.849 7 S CB 0.558 63.795 63.200 0.062 0.000 1.103 7 S HN 0.478 nan 8.310 nan 0.000 0.455 8 I N -1.135 119.385 120.570 -0.083 0.000 2.846 8 I HA 1.046 5.214 4.170 -0.003 0.000 0.307 8 I C 0.141 175.922 176.117 -0.560 0.000 1.053 8 I CA -0.854 60.261 61.300 -0.308 0.000 1.050 8 I CB 1.747 39.632 38.000 -0.193 0.000 1.239 8 I HN 1.145 nan 8.210 nan 0.000 0.439 9 G N 2.108 110.297 108.800 -1.018 0.000 2.489 9 G HA2 0.250 4.208 3.960 -0.003 0.000 0.305 9 G HA3 0.250 4.208 3.960 -0.003 0.000 0.305 9 G C -2.322 172.287 174.900 -0.485 0.000 1.311 9 G CA -0.714 43.960 45.100 -0.711 0.000 0.813 9 G HN 0.799 nan 8.290 nan 0.000 0.480 10 N N -0.107 118.575 118.700 -0.031 0.000 2.346 10 N HA 0.363 5.101 4.740 -0.003 0.000 0.289 10 N C -1.747 173.974 175.510 0.352 0.000 1.027 10 N CA -0.406 52.727 53.050 0.139 0.000 0.864 10 N CB 1.747 40.253 38.487 0.032 0.000 1.370 10 N HN 0.629 nan 8.380 nan 0.000 0.481 11 H N 3.333 122.600 119.070 0.327 0.000 2.823 11 H HA 0.170 4.724 4.556 -0.003 0.000 0.332 11 H C -0.845 174.617 175.328 0.225 0.000 0.980 11 H CA -0.079 56.118 56.048 0.248 0.000 1.286 11 H CB 0.769 30.644 29.762 0.188 0.000 1.541 11 H HN 0.612 nan 8.280 nan 0.000 0.521 12 D N 3.977 124.197 120.400 -0.300 0.000 2.772 12 D HA -0.173 4.465 4.640 -0.003 0.000 0.233 12 D C 1.245 177.611 176.300 0.110 0.000 1.143 12 D CA 1.958 55.870 54.000 -0.147 0.000 0.700 12 D CB -1.311 39.359 40.800 -0.217 0.000 1.076 12 D HN 1.103 nan 8.370 nan 0.000 0.430 13 G N -1.908 106.939 108.800 0.079 0.000 2.199 13 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.254 13 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.254 13 G C 0.077 174.943 174.900 -0.057 0.000 0.982 13 G CA 0.281 45.392 45.100 0.018 0.000 0.632 13 G HN 0.432 nan 8.290 nan 0.000 0.529 14 Y N 1.963 122.291 120.300 0.048 0.000 2.330 14 Y HA 0.462 5.010 4.550 -0.003 0.000 0.336 14 Y C 0.355 176.309 175.900 0.089 0.000 1.036 14 Y CA -1.112 57.029 58.100 0.069 0.000 1.125 14 Y CB 1.049 39.582 38.460 0.121 0.000 1.194 14 Y HN 0.045 nan 8.280 nan 0.000 0.469 15 D N 3.957 124.401 120.400 0.073 0.000 2.339 15 D HA 0.023 4.661 4.640 -0.003 0.000 0.256 15 D C -0.575 175.786 176.300 0.103 0.000 1.214 15 D CA 0.294 54.296 54.000 0.004 0.000 0.877 15 D CB 0.377 41.100 40.800 -0.128 0.000 1.111 15 D HN 0.495 nan 8.370 nan 0.000 0.478 16 Y N -0.127 120.210 120.300 0.062 0.000 2.496 16 Y HA 0.658 5.206 4.550 -0.003 0.000 0.331 16 Y C -0.285 175.635 175.900 0.033 0.000 1.140 16 Y CA -1.233 56.885 58.100 0.030 0.000 1.166 16 Y CB 1.348 39.825 38.460 0.028 0.000 1.249 16 Y HN 0.249 nan 8.280 nan 0.000 0.479 17 E N 2.426 122.748 120.200 0.204 0.000 2.335 17 E HA 0.392 4.740 4.350 -0.003 0.000 0.280 17 E C -2.467 174.300 176.600 0.279 0.000 0.918 17 E CA -0.829 55.678 56.400 0.178 0.000 0.765 17 E CB 1.810 31.567 29.700 0.095 0.000 1.218 17 E HN 0.638 nan 8.360 nan 0.000 0.425 18 F N 4.984 125.029 119.950 0.157 0.000 2.444 18 F HA 0.683 5.208 4.527 -0.004 0.000 0.342 18 F C -1.718 174.137 175.800 0.091 0.000 1.121 18 F CA -0.680 57.372 58.000 0.087 0.000 0.997 18 F CB 0.961 40.039 39.000 0.130 0.000 1.130 18 F HN 0.532 nan 8.300 nan 0.000 0.454 19 W N 8.905 130.104 121.300 -0.169 0.000 3.097 19 W HA 0.553 5.212 4.660 -0.002 0.000 0.335 19 W C -1.891 174.481 176.519 -0.244 0.000 1.114 19 W CA -0.898 56.410 57.345 -0.062 0.000 1.231 19 W CB 1.443 30.863 29.460 -0.067 0.000 1.388 19 W HN 0.635 nan 8.180 nan 0.000 0.485 20 K N 3.560 123.278 120.400 -1.137 0.000 2.536 20 K HA 0.582 4.900 4.320 -0.003 0.000 0.269 20 K C -1.013 174.707 176.600 -1.467 0.000 0.965 20 K CA -0.867 54.707 56.287 -1.188 0.000 0.860 20 K CB 2.235 34.417 32.500 -0.531 0.000 1.423 20 K HN 0.379 nan 8.250 nan 0.000 0.438 21 D N 0.245 120.027 120.400 -1.031 0.000 2.506 21 D HA 0.141 4.779 4.640 -0.003 0.000 0.272 21 D C -0.117 176.028 176.300 -0.257 0.000 1.214 21 D CA -0.517 53.187 54.000 -0.493 0.000 1.067 21 D CB 0.493 41.170 40.800 -0.204 0.000 1.117 21 D HN 0.611 nan 8.370 nan 0.000 0.578 22 S N -1.997 113.629 115.700 -0.123 0.000 2.579 22 S HA 0.524 4.992 4.470 -0.003 0.000 0.275 22 S C 0.720 175.291 174.600 -0.049 0.000 1.345 22 S CA -0.077 58.081 58.200 -0.071 0.000 1.031 22 S CB 0.093 63.274 63.200 -0.033 0.000 0.892 22 S HN 1.444 nan 8.310 nan 0.000 0.529 23 G N 0.192 108.976 108.800 -0.028 0.000 2.906 23 G HA2 0.487 4.445 3.960 -0.003 0.000 0.686 23 G HA3 0.487 4.445 3.960 -0.003 0.000 0.686 23 G C 0.339 175.243 174.900 0.006 0.000 1.170 23 G CA -0.245 44.849 45.100 -0.009 0.000 0.775 23 G HN 2.436 nan 8.290 nan 0.000 0.630 24 G N 0.290 109.105 108.800 0.024 0.000 2.641 24 G HA2 0.404 4.362 3.960 -0.003 0.000 0.254 24 G HA3 0.404 4.362 3.960 -0.003 0.000 0.254 24 G C 0.527 175.472 174.900 0.076 0.000 1.315 24 G CA 1.092 46.223 45.100 0.053 0.000 0.907 24 G HN 2.969 nan 8.290 nan 0.000 0.572 25 S N -1.781 113.994 115.700 0.125 0.000 2.638 25 S HA 0.968 5.436 4.470 -0.003 0.000 0.274 25 S C -0.167 174.603 174.600 0.282 0.000 1.157 25 S CA 0.474 58.779 58.200 0.175 0.000 0.826 25 S CB 1.797 65.079 63.200 0.137 0.000 1.139 25 S HN 2.681 nan 8.310 nan 0.000 0.474 26 G N -0.257 108.784 108.800 0.403 0.000 2.698 26 G HA2 0.644 4.602 3.960 -0.003 0.000 0.293 26 G HA3 0.644 4.602 3.960 -0.003 0.000 0.293 26 G C -1.636 173.657 174.900 0.656 0.000 1.437 26 G CA -0.641 44.806 45.100 0.577 0.000 0.852 26 G HN 0.820 nan 8.290 nan 0.000 0.499 27 T N 1.196 116.093 114.554 0.572 0.000 2.928 27 T HA 0.578 4.926 4.350 -0.003 0.000 0.296 27 T C -0.471 174.428 174.700 0.332 0.000 1.000 27 T CA -0.378 61.968 62.100 0.410 0.000 0.989 27 T CB 1.512 70.499 68.868 0.198 0.000 1.005 27 T HN 0.608 nan 8.240 nan 0.000 0.442 28 M N 4.724 124.549 119.600 0.376 0.000 2.311 28 M HA 0.595 5.073 4.480 -0.003 0.000 0.325 28 M C -1.694 174.665 176.300 0.099 0.000 1.061 28 M CA -0.967 54.461 55.300 0.213 0.000 0.957 28 M CB 0.825 33.695 32.600 0.451 0.000 1.646 28 M HN 0.382 nan 8.290 nan 0.000 0.434 29 I N 6.399 127.003 120.570 0.056 0.000 2.339 29 I HA 0.324 4.492 4.170 -0.003 0.000 0.290 29 I C -0.578 175.529 176.117 -0.018 0.000 0.994 29 I CA -0.643 60.658 61.300 0.002 0.000 1.191 29 I CB 1.191 39.200 38.000 0.015 0.000 1.343 29 I HN 0.755 nan 8.210 nan 0.000 0.458 30 L N 7.159 128.281 121.223 -0.169 0.000 2.278 30 L HA 0.329 4.667 4.340 -0.003 0.000 0.287 30 L C 0.303 177.076 176.870 -0.162 0.000 1.072 30 L CA -0.037 54.629 54.840 -0.290 0.000 0.819 30 L CB 0.041 41.627 42.059 -0.789 0.000 1.176 30 L HN 0.627 nan 8.230 nan 0.000 0.435 31 N N -0.213 118.503 118.700 0.027 0.000 2.741 31 N HA 0.342 5.080 4.740 -0.003 0.000 0.310 31 N C -0.698 174.911 175.510 0.165 0.000 1.295 31 N CA -0.974 52.136 53.050 0.100 0.000 0.893 31 N CB 0.742 39.250 38.487 0.034 0.000 1.247 31 N HN 0.599 nan 8.380 nan 0.000 0.596 32 H N -0.818 118.346 119.070 0.156 0.000 2.948 32 H HA 0.326 4.880 4.556 -0.003 0.000 0.351 32 H C 1.181 176.537 175.328 0.047 0.000 1.079 32 H CA 0.164 56.276 56.048 0.107 0.000 1.407 32 H CB -0.141 29.659 29.762 0.063 0.000 1.373 32 H HN 0.744 nan 8.280 nan 0.000 0.605 33 G N 2.003 110.831 108.800 0.047 0.000 2.591 33 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.298 33 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.298 33 G C 1.176 175.837 174.900 -0.398 0.000 1.195 33 G CA 0.469 45.547 45.100 -0.037 0.000 0.989 33 G HN 1.423 nan 8.290 nan 0.000 0.551 34 G N 0.570 108.856 108.800 -0.856 0.000 3.088 34 G HA2 0.466 4.424 3.960 -0.003 0.000 0.212 34 G HA3 0.466 4.424 3.960 -0.003 0.000 0.212 34 G C 0.911 175.621 174.900 -0.316 0.000 1.173 34 G CA 1.764 46.172 45.100 -1.153 0.000 0.779 34 G HN 1.690 nan 8.290 nan 0.000 0.540 35 T N -0.736 113.650 114.554 -0.279 0.000 2.913 35 T HA 0.677 5.025 4.350 -0.003 0.000 0.287 35 T C -0.402 174.337 174.700 0.066 0.000 1.008 35 T CA -0.715 61.266 62.100 -0.200 0.000 1.067 35 T CB 1.473 70.096 68.868 -0.408 0.000 0.996 35 T HN 0.626 nan 8.240 nan 0.000 0.513 36 F N -1.278 118.613 119.950 -0.099 0.000 2.770 36 F HA 0.712 5.237 4.527 -0.004 0.000 0.313 36 F C -0.868 174.907 175.800 -0.043 0.000 1.154 36 F CA -1.024 56.936 58.000 -0.067 0.000 0.923 36 F CB 0.834 39.808 39.000 -0.044 0.000 1.301 36 F HN 0.873 nan 8.300 nan 0.000 0.449 37 S N 1.229 116.999 115.700 0.117 0.000 2.634 37 S HA 1.017 5.486 4.470 -0.003 0.000 0.296 37 S C -1.068 173.559 174.600 0.045 0.000 1.104 37 S CA -0.300 57.907 58.200 0.013 0.000 0.920 37 S CB 1.769 64.968 63.200 -0.002 0.000 1.111 37 S HN 2.008 nan 8.310 nan 0.000 0.493 38 A N 0.513 123.293 122.820 -0.068 0.000 2.574 38 A HA 0.810 5.129 4.320 -0.003 0.000 0.297 38 A C -1.426 176.098 177.584 -0.100 0.000 1.062 38 A CA -0.607 51.229 52.037 -0.334 0.000 0.686 38 A CB 1.978 20.359 19.000 -1.031 0.000 1.285 38 A HN 0.882 nan 8.150 nan 0.000 0.403 39 Q N 0.321 120.103 119.800 -0.030 0.000 2.331 39 Q HA 0.709 5.047 4.340 -0.003 0.000 0.272 39 Q C -1.742 174.479 176.000 0.369 0.000 1.062 39 Q CA -0.299 55.554 55.803 0.083 0.000 0.806 39 Q CB 1.419 30.168 28.738 0.018 0.000 1.312 39 Q HN 1.110 nan 8.270 nan 0.000 0.431 40 W N 1.833 123.213 121.300 0.134 0.000 3.032 40 W HA 0.815 5.473 4.660 -0.003 0.000 0.335 40 W C -1.537 175.043 176.519 0.101 0.000 1.154 40 W CA -0.692 56.770 57.345 0.195 0.000 1.204 40 W CB 1.316 30.949 29.460 0.288 0.000 1.416 40 W HN 0.598 nan 8.180 nan 0.000 0.521 41 N N 2.637 121.471 118.700 0.225 0.000 2.430 41 N HA 0.255 4.993 4.740 -0.003 0.000 0.290 41 N C -0.937 174.642 175.510 0.114 0.000 1.063 41 N CA -0.746 52.346 53.050 0.070 0.000 0.883 41 N CB 1.157 39.663 38.487 0.033 0.000 1.465 41 N HN 0.590 nan 8.380 nan 0.000 0.493 42 N N -0.493 118.259 118.700 0.087 0.000 2.727 42 N HA -0.146 4.592 4.740 -0.003 0.000 0.249 42 N C -0.351 175.208 175.510 0.081 0.000 1.048 42 N CA 0.826 53.915 53.050 0.066 0.000 0.714 42 N CB -1.386 37.118 38.487 0.028 0.000 0.959 42 N HN 0.417 nan 8.380 nan 0.000 0.544 43 V N -2.850 117.151 119.914 0.144 0.000 3.083 43 V HA 0.313 4.431 4.120 -0.003 0.000 0.306 43 V C 1.430 177.541 176.094 0.029 0.000 1.077 43 V CA -0.252 62.099 62.300 0.086 0.000 1.073 43 V CB 1.147 33.028 31.823 0.096 0.000 1.081 43 V HN 0.117 nan 8.190 nan 0.000 0.474 44 N N 0.970 119.673 118.700 0.005 0.000 2.178 44 N HA 0.098 4.836 4.740 -0.003 0.000 0.189 44 N C 0.435 176.020 175.510 0.124 0.000 1.048 44 N CA 1.075 54.139 53.050 0.022 0.000 0.855 44 N CB 0.023 38.531 38.487 0.035 0.000 1.028 44 N HN 0.889 nan 8.380 nan 0.000 0.441 45 N N -0.162 118.585 118.700 0.079 0.000 2.260 45 N HA 0.486 5.224 4.740 -0.003 0.000 0.293 45 N C -2.026 173.411 175.510 -0.122 0.000 1.058 45 N CA -0.338 52.780 53.050 0.113 0.000 0.824 45 N CB 1.859 40.510 38.487 0.274 0.000 1.551 45 N HN 0.015 nan 8.380 nan 0.000 0.475 46 I N 2.918 123.358 120.570 -0.217 0.000 2.722 46 I HA 0.478 4.646 4.170 -0.003 0.000 0.295 46 I C -1.909 173.893 176.117 -0.526 0.000 1.161 46 I CA -0.661 60.341 61.300 -0.497 0.000 1.032 46 I CB 1.761 39.346 38.000 -0.691 0.000 1.244 46 I HN 0.404 nan 8.210 nan 0.000 0.421 47 L N 6.991 127.861 121.223 -0.588 0.000 2.408 47 L HA 0.584 4.922 4.340 -0.003 0.000 0.268 47 L C -1.413 175.034 176.870 -0.704 0.000 0.986 47 L CA -0.106 54.435 54.840 -0.498 0.000 0.820 47 L CB 1.900 43.793 42.059 -0.278 0.000 1.303 47 L HN 0.318 nan 8.230 nan 0.000 0.411 48 F N 2.378 122.197 119.950 -0.217 0.000 2.529 48 F HA 0.827 5.352 4.527 -0.004 0.000 0.320 48 F C 0.054 175.687 175.800 -0.279 0.000 1.118 48 F CA -0.696 57.171 58.000 -0.222 0.000 0.915 48 F CB 1.739 40.692 39.000 -0.078 0.000 1.161 48 F HN 0.414 nan 8.300 nan 0.000 0.445 49 R N 1.372 121.724 120.500 -0.247 0.000 2.663 49 R HA 0.697 5.035 4.340 -0.003 0.000 0.267 49 R C -2.062 174.096 176.300 -0.236 0.000 1.038 49 R CA -1.189 54.781 56.100 -0.217 0.000 0.886 49 R CB 2.398 32.696 30.300 -0.003 0.000 1.249 49 R HN 0.633 nan 8.270 nan 0.000 0.463 50 K N 0.463 120.848 120.400 -0.025 0.000 2.482 50 K HA 0.626 4.945 4.320 -0.003 0.000 0.251 50 K C -1.012 175.783 176.600 0.325 0.000 0.936 50 K CA -0.439 55.955 56.287 0.179 0.000 0.791 50 K CB 2.417 35.053 32.500 0.227 0.000 1.213 50 K HN 0.912 nan 8.250 nan 0.000 0.428 51 G N 1.743 110.741 108.800 0.331 0.000 2.619 51 G HA2 0.237 4.196 3.960 -0.003 0.000 0.146 51 G HA3 0.237 4.196 3.960 -0.003 0.000 0.146 51 G C -1.821 173.079 174.900 -0.001 0.000 1.192 51 G CA -0.393 44.862 45.100 0.258 0.000 1.063 51 G HN 0.314 nan 8.290 nan 0.000 0.538 52 K N 0.937 121.260 120.400 -0.128 0.000 2.397 52 K HA 0.627 4.945 4.320 -0.003 0.000 0.253 52 K C -0.798 175.482 176.600 -0.534 0.000 0.932 52 K CA -0.562 55.474 56.287 -0.417 0.000 0.795 52 K CB 1.569 33.712 32.500 -0.594 0.000 1.159 52 K HN 0.356 nan 8.250 nan 0.000 0.424 53 K N 3.390 123.466 120.400 -0.539 0.000 2.130 53 K HA 0.435 4.753 4.320 -0.003 0.000 0.268 53 K C -0.787 175.426 176.600 -0.646 0.000 0.983 53 K CA -0.597 55.360 56.287 -0.549 0.000 0.893 53 K CB 0.804 33.022 32.500 -0.469 0.000 1.066 53 K HN 0.370 nan 8.250 nan 0.000 0.450 54 F N 0.728 120.528 119.950 -0.249 0.000 2.594 54 F HA 0.180 4.705 4.527 -0.003 0.000 0.335 54 F C 1.248 176.956 175.800 -0.153 0.000 1.058 54 F CA -1.016 56.900 58.000 -0.141 0.000 0.981 54 F CB 0.871 39.837 39.000 -0.057 0.000 1.289 54 F HN 0.521 nan 8.300 nan 0.000 0.490 55 N N -0.028 118.752 118.700 0.133 0.000 2.313 55 N HA 0.008 4.747 4.740 -0.003 0.000 0.207 55 N C -0.441 175.109 175.510 0.067 0.000 1.141 55 N CA 0.093 53.174 53.050 0.052 0.000 0.830 55 N CB -0.597 37.909 38.487 0.031 0.000 1.008 55 N HN 0.766 nan 8.380 nan 0.000 0.481 56 E N -1.984 118.276 120.200 0.099 0.000 2.637 56 E HA -0.214 4.134 4.350 -0.003 0.000 0.265 56 E C -0.257 176.365 176.600 0.037 0.000 1.073 56 E CA 1.129 57.579 56.400 0.084 0.000 0.778 56 E CB -2.150 27.609 29.700 0.098 0.000 1.362 56 E HN 0.757 nan 8.360 nan 0.000 0.413 57 T N -3.896 110.673 114.554 0.024 0.000 3.003 57 T HA 0.144 4.493 4.350 -0.003 0.000 0.261 57 T C 0.500 175.187 174.700 -0.022 0.000 1.003 57 T CA -0.181 61.921 62.100 0.003 0.000 0.917 57 T CB 0.488 69.361 68.868 0.008 0.000 1.084 57 T HN 0.110 nan 8.240 nan 0.000 0.522 58 Q N 2.382 122.154 119.800 -0.046 0.000 2.353 58 Q HA 0.502 4.840 4.340 -0.003 0.000 0.268 58 Q C -0.367 175.560 176.000 -0.122 0.000 1.045 58 Q CA -0.832 54.920 55.803 -0.085 0.000 0.811 58 Q CB 2.233 30.910 28.738 -0.101 0.000 1.305 58 Q HN 0.484 nan 8.270 nan 0.000 0.447 59 T N -2.250 112.228 114.554 -0.125 0.000 2.766 59 T HA -0.011 4.337 4.350 -0.003 0.000 0.295 59 T C 1.080 175.666 174.700 -0.191 0.000 1.024 59 T CA 0.195 62.199 62.100 -0.160 0.000 1.018 59 T CB 0.403 69.154 68.868 -0.195 0.000 1.002 59 T HN 0.857 nan 8.240 nan 0.000 0.532 60 H N 0.107 119.081 119.070 -0.161 0.000 2.421 60 H HA -0.062 4.492 4.556 -0.003 0.000 0.298 60 H C 1.985 177.282 175.328 -0.052 0.000 1.087 60 H CA 1.691 57.669 56.048 -0.118 0.000 1.330 60 H CB -0.577 29.148 29.762 -0.062 0.000 1.388 60 H HN 0.603 nan 8.280 nan 0.000 0.526 61 Q N 0.495 119.948 119.800 -0.578 0.000 2.170 61 Q HA -0.114 4.224 4.340 -0.003 0.000 0.203 61 Q C 2.359 178.275 176.000 -0.140 0.000 0.976 61 Q CA 1.820 57.439 55.803 -0.306 0.000 0.858 61 Q CB -0.034 28.505 28.738 -0.331 0.000 0.907 61 Q HN 0.692 nan 8.270 nan 0.000 0.433 62 Q N -0.652 119.060 119.800 -0.146 0.000 2.123 62 Q HA -0.069 4.269 4.340 -0.003 0.000 0.199 62 Q C 2.091 178.053 176.000 -0.064 0.000 0.966 62 Q CA 1.110 56.859 55.803 -0.089 0.000 0.845 62 Q CB 0.131 28.816 28.738 -0.089 0.000 0.907 62 Q HN 0.226 nan 8.270 nan 0.000 0.439 63 V N -0.007 119.853 119.914 -0.090 0.000 2.332 63 V HA -0.138 3.981 4.120 -0.003 0.000 0.248 63 V C 1.146 177.243 176.094 0.006 0.000 1.055 63 V CA 1.667 63.928 62.300 -0.065 0.000 1.038 63 V CB -0.772 30.928 31.823 -0.204 0.000 0.651 63 V HN 0.645 nan 8.190 nan 0.000 0.450 64 G N -0.515 108.294 108.800 0.014 0.000 2.373 64 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.634 64 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.634 64 G C -0.629 174.309 174.900 0.064 0.000 1.267 64 G CA -0.183 44.938 45.100 0.035 0.000 1.008 64 G HN 0.517 nan 8.290 nan 0.000 0.497 65 N N -0.188 118.540 118.700 0.045 0.000 2.497 65 N HA 0.549 5.288 4.740 -0.003 0.000 0.268 65 N C 0.279 175.809 175.510 0.034 0.000 1.171 65 N CA 0.359 53.428 53.050 0.031 0.000 0.948 65 N CB 0.215 38.710 38.487 0.013 0.000 1.069 65 N HN 0.553 nan 8.380 nan 0.000 0.460 66 M N 1.995 121.598 119.600 0.005 0.000 2.311 66 M HA 0.335 4.813 4.480 -0.003 0.000 0.325 66 M C -0.756 175.520 176.300 -0.040 0.000 1.061 66 M CA -0.593 54.714 55.300 0.012 0.000 0.957 66 M CB 1.862 34.479 32.600 0.028 0.000 1.646 66 M HN 0.478 nan 8.290 nan 0.000 0.434 67 S N 3.558 119.265 115.700 0.011 0.000 2.546 67 S HA 0.754 5.222 4.470 -0.003 0.000 0.272 67 S C -1.499 173.139 174.600 0.064 0.000 1.140 67 S CA -0.651 57.557 58.200 0.013 0.000 0.920 67 S CB 1.168 64.378 63.200 0.016 0.000 1.083 67 S HN 0.662 nan 8.310 nan 0.000 0.476 68 I N 4.204 124.822 120.570 0.081 0.000 2.465 68 I HA 0.417 4.585 4.170 -0.003 0.000 0.291 68 I C -0.137 176.086 176.117 0.177 0.000 1.014 68 I CA -0.690 60.691 61.300 0.135 0.000 1.093 68 I CB 1.948 40.025 38.000 0.129 0.000 1.267 68 I HN 0.597 nan 8.210 nan 0.000 0.431 69 N N 6.660 125.459 118.700 0.165 0.000 2.419 69 N HA 0.376 5.114 4.740 -0.003 0.000 0.277 69 N C -1.650 173.962 175.510 0.171 0.000 1.006 69 N CA -0.185 52.949 53.050 0.140 0.000 0.923 69 N CB 1.538 40.074 38.487 0.081 0.000 1.140 69 N HN 0.538 nan 8.380 nan 0.000 0.488 70 Y N 0.473 120.759 120.300 -0.023 0.000 2.655 70 Y HA 0.782 5.330 4.550 -0.003 0.000 0.336 70 Y C -0.954 174.848 175.900 -0.163 0.000 1.154 70 Y CA -1.075 56.964 58.100 -0.101 0.000 1.055 70 Y CB 1.113 39.522 38.460 -0.086 0.000 1.295 70 Y HN 0.445 nan 8.280 nan 0.000 0.465 71 G N 0.312 108.830 108.800 -0.470 0.000 2.766 71 G HA2 0.766 4.724 3.960 -0.003 0.000 0.297 71 G HA3 0.766 4.724 3.960 -0.003 0.000 0.297 71 G C -2.188 172.075 174.900 -1.061 0.000 1.431 71 G CA -0.387 44.243 45.100 -0.784 0.000 1.042 71 G HN 1.343 nan 8.290 nan 0.000 0.542 72 A N 1.150 123.675 122.820 -0.491 0.000 2.549 72 A HA 0.770 5.088 4.320 -0.003 0.000 0.297 72 A C -0.857 176.864 177.584 0.227 0.000 1.061 72 A CA -0.877 51.042 52.037 -0.196 0.000 0.690 72 A CB 1.968 20.952 19.000 -0.026 0.000 1.287 72 A HN 0.901 nan 8.150 nan 0.000 0.402 73 N N 0.708 119.601 118.700 0.321 0.000 2.420 73 N HA 0.467 5.205 4.740 -0.003 0.000 0.249 73 N C -1.429 174.249 175.510 0.280 0.000 1.033 73 N CA -0.002 53.213 53.050 0.274 0.000 0.944 73 N CB 0.258 38.865 38.487 0.200 0.000 1.113 73 N HN 0.473 nan 8.380 nan 0.000 0.502 74 F N 3.523 123.532 119.950 0.099 0.000 2.403 74 F HA 0.433 4.959 4.527 -0.002 0.000 0.355 74 F C -0.812 175.046 175.800 0.098 0.000 1.119 74 F CA -0.627 57.443 58.000 0.117 0.000 1.007 74 F CB 1.230 40.310 39.000 0.134 0.000 1.194 74 F HN 0.412 nan 8.300 nan 0.000 0.443 75 Q N 8.110 127.781 119.800 -0.215 0.000 2.943 75 Q HA 0.283 4.621 4.340 -0.003 0.000 0.327 75 Q C -2.688 173.102 176.000 -0.350 0.000 0.937 75 Q CA -1.807 53.837 55.803 -0.265 0.000 0.914 75 Q CB 0.916 29.567 28.738 -0.146 0.000 1.339 75 Q HN 0.442 nan 8.270 nan 0.000 0.417 76 P HA 0.146 nan 4.420 nan 0.000 0.275 76 P C -0.595 176.604 177.300 -0.169 0.000 1.228 76 P CA -0.337 62.626 63.100 -0.228 0.000 0.786 76 P CB 0.817 32.445 31.700 -0.120 0.000 0.927 77 N N 1.079 119.694 118.700 -0.140 0.000 3.114 77 N HA 0.522 5.260 4.740 -0.003 0.000 0.289 77 N C 0.433 175.940 175.510 -0.006 0.000 1.519 77 N CA -0.287 52.706 53.050 -0.094 0.000 1.026 77 N CB 0.678 39.081 38.487 -0.140 0.000 1.306 77 N HN 0.721 nan 8.380 nan 0.000 0.495 78 G N 0.680 109.512 108.800 0.052 0.000 2.247 78 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.229 78 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.229 78 G C -1.562 173.452 174.900 0.190 0.000 1.345 78 G CA -0.972 44.191 45.100 0.105 0.000 1.100 78 G HN 0.318 nan 8.290 nan 0.000 0.473 79 N N 1.564 120.383 118.700 0.199 0.000 2.430 79 N HA 0.684 5.422 4.740 -0.003 0.000 0.265 79 N C 0.020 175.679 175.510 0.249 0.000 1.100 79 N CA 0.960 54.162 53.050 0.253 0.000 0.961 79 N CB 0.894 39.481 38.487 0.167 0.000 1.075 79 N HN 1.593 nan 8.380 nan 0.000 0.478 80 A N 2.865 125.860 122.820 0.291 0.000 2.597 80 A HA 0.573 4.891 4.320 -0.003 0.000 0.292 80 A C -2.072 175.812 177.584 0.500 0.000 1.057 80 A CA -0.631 51.553 52.037 0.244 0.000 0.674 80 A CB 0.760 20.063 19.000 0.505 0.000 1.278 80 A HN 0.458 nan 8.150 nan 0.000 0.416 81 Y N -0.572 120.027 120.300 0.498 0.000 2.499 81 Y HA 0.734 5.282 4.550 -0.003 0.000 0.347 81 Y C -0.441 175.519 175.900 0.100 0.000 0.987 81 Y CA -1.530 56.803 58.100 0.388 0.000 1.044 81 Y CB 1.931 40.579 38.460 0.312 0.000 1.245 81 Y HN 0.635 nan 8.280 nan 0.000 0.461 82 L N 4.653 125.830 121.223 -0.077 0.000 2.319 82 L HA 0.846 5.184 4.340 -0.003 0.000 0.281 82 L C -0.627 176.191 176.870 -0.087 0.000 1.005 82 L CA -0.595 54.009 54.840 -0.393 0.000 0.828 82 L CB 0.355 41.805 42.059 -1.015 0.000 1.227 82 L HN 0.901 nan 8.230 nan 0.000 0.415 83 C N 2.045 121.327 119.300 -0.029 0.000 3.320 83 C HA 0.793 5.251 4.460 -0.003 0.000 0.335 83 C C -0.655 174.337 174.990 0.003 0.000 1.430 83 C CA -1.041 58.011 59.018 0.056 0.000 1.271 83 C CB 1.093 29.002 27.740 0.281 0.000 1.609 83 C HN 0.530 nan 8.230 nan 0.000 0.457 84 V N 1.713 121.651 119.914 0.039 0.000 2.481 84 V HA 0.615 4.733 4.120 -0.003 0.000 0.286 84 V C -0.631 175.561 176.094 0.162 0.000 1.042 84 V CA 0.019 62.371 62.300 0.087 0.000 0.928 84 V CB 1.220 33.075 31.823 0.054 0.000 0.986 84 V HN 0.935 nan 8.190 nan 0.000 0.462 85 Y N 3.021 123.256 120.300 -0.107 0.000 2.553 85 Y HA 0.862 5.410 4.550 -0.003 0.000 0.347 85 Y C 0.052 175.563 175.900 -0.649 0.000 1.019 85 Y CA 0.162 57.970 58.100 -0.486 0.000 1.032 85 Y CB 2.288 40.468 38.460 -0.468 0.000 1.284 85 Y HN 0.835 nan 8.280 nan 0.000 0.466 86 G N 1.390 109.039 108.800 -1.918 0.000 2.348 86 G HA2 0.378 4.336 3.960 -0.003 0.000 0.296 86 G HA3 0.378 4.336 3.960 -0.003 0.000 0.296 86 G C -2.556 171.417 174.900 -1.546 0.000 1.258 86 G CA -0.878 43.440 45.100 -1.303 0.000 0.868 86 G HN 0.617 nan 8.290 nan 0.000 0.488 87 W N -0.431 120.563 121.300 -0.509 0.000 3.083 87 W HA 0.674 5.332 4.660 -0.004 0.000 0.333 87 W C 0.179 176.701 176.519 0.005 0.000 1.217 87 W CA -0.078 57.074 57.345 -0.321 0.000 1.170 87 W CB 2.116 31.328 29.460 -0.413 0.000 1.437 87 W HN 0.797 nan 8.180 nan 0.000 0.557 88 T N -1.250 113.411 114.554 0.178 0.000 2.926 88 T HA 0.841 5.189 4.350 -0.003 0.000 0.289 88 T C -0.873 173.864 174.700 0.061 0.000 1.054 88 T CA -0.870 61.295 62.100 0.108 0.000 1.015 88 T CB 1.356 70.227 68.868 0.004 0.000 1.167 88 T HN 0.847 nan 8.240 nan 0.000 0.526 89 V N -1.590 118.344 119.914 0.034 0.000 2.735 89 V HA 0.653 4.771 4.120 -0.003 0.000 0.310 89 V C -1.044 175.049 176.094 -0.002 0.000 1.061 89 V CA -0.984 61.312 62.300 -0.006 0.000 0.913 89 V CB 1.169 32.982 31.823 -0.017 0.000 1.005 89 V HN 1.007 nan 8.190 nan 0.000 0.428 90 D N 1.565 121.960 120.400 -0.007 0.000 2.828 90 D HA -0.098 4.540 4.640 -0.003 0.000 0.241 90 D C -2.223 174.081 176.300 0.006 0.000 1.142 90 D CA 1.046 55.046 54.000 -0.001 0.000 0.755 90 D CB -0.891 39.907 40.800 -0.003 0.000 1.014 90 D HN 0.812 nan 8.370 nan 0.000 0.420 91 P HA 0.291 nan 4.420 nan 0.000 0.284 91 P C 0.020 177.316 177.300 -0.006 0.000 1.258 91 P CA -0.986 62.119 63.100 0.008 0.000 0.824 91 P CB 1.056 32.768 31.700 0.020 0.000 1.038 92 L N 2.924 124.154 121.223 0.011 0.000 2.456 92 L HA 0.202 4.540 4.340 -0.003 0.000 0.277 92 L C -0.734 176.152 176.870 0.027 0.000 1.124 92 L CA 0.315 55.176 54.840 0.035 0.000 0.880 92 L CB -0.272 41.821 42.059 0.057 0.000 1.192 92 L HN 0.068 nan 8.230 nan 0.000 0.463 93 V N 5.291 125.168 119.914 -0.063 0.000 2.686 93 V HA 0.383 4.501 4.120 -0.003 0.000 0.306 93 V C -0.345 175.396 176.094 -0.589 0.000 1.065 93 V CA -0.847 61.248 62.300 -0.342 0.000 0.894 93 V CB 1.864 33.336 31.823 -0.585 0.000 1.004 93 V HN 0.716 nan 8.190 nan 0.000 0.424 94 E N 3.863 123.490 120.200 -0.955 0.000 2.197 94 E HA 0.562 4.910 4.350 -0.003 0.000 0.281 94 E C -1.709 174.220 176.600 -1.119 0.000 0.995 94 E CA -0.467 54.896 56.400 -1.728 0.000 0.808 94 E CB 1.477 30.057 29.700 -1.866 0.000 1.093 94 E HN 0.691 nan 8.360 nan 0.000 0.394 95 Y N 2.036 121.631 120.300 -1.175 0.000 2.576 95 Y HA 0.625 5.174 4.550 -0.003 0.000 0.346 95 Y C -1.879 173.568 175.900 -0.756 0.000 1.018 95 Y CA -1.209 56.435 58.100 -0.759 0.000 1.050 95 Y CB 0.997 39.273 38.460 -0.306 0.000 1.280 95 Y HN 0.335 nan 8.280 nan 0.000 0.474 96 Y N 1.908 122.123 120.300 -0.141 0.000 2.457 96 Y HA 0.645 5.193 4.550 -0.003 0.000 0.343 96 Y C -1.033 175.031 175.900 0.274 0.000 0.994 96 Y CA -1.185 56.897 58.100 -0.030 0.000 1.031 96 Y CB 2.362 40.595 38.460 -0.380 0.000 1.246 96 Y HN 0.592 nan 8.280 nan 0.000 0.449 97 I N 4.144 124.936 120.570 0.370 0.000 2.437 97 I HA 0.359 4.527 4.170 -0.003 0.000 0.279 97 I C -1.117 175.137 176.117 0.229 0.000 1.028 97 I CA -0.719 60.681 61.300 0.166 0.000 1.142 97 I CB 1.106 38.949 38.000 -0.260 0.000 1.266 97 I HN 0.240 nan 8.210 nan 0.000 0.461 98 V N 5.564 125.688 119.914 0.350 0.000 2.350 98 V HA 0.211 4.329 4.120 -0.003 0.000 0.276 98 V C 0.183 176.513 176.094 0.394 0.000 1.028 98 V CA -0.140 62.355 62.300 0.324 0.000 0.860 98 V CB 1.435 33.403 31.823 0.241 0.000 0.990 98 V HN 0.623 nan 8.190 nan 0.000 0.453 99 D N 1.713 122.289 120.400 0.294 0.000 2.338 99 D HA 0.161 4.799 4.640 -0.003 0.000 0.208 99 D C 0.841 177.259 176.300 0.196 0.000 0.997 99 D CA 0.833 54.995 54.000 0.270 0.000 0.880 99 D CB 0.870 41.819 40.800 0.249 0.000 0.980 99 D HN 0.541 nan 8.370 nan 0.000 0.509 100 S N -1.431 114.369 115.700 0.167 0.000 2.638 100 S HA 0.681 5.149 4.470 -0.003 0.000 0.274 100 S C -1.982 172.861 174.600 0.405 0.000 1.157 100 S CA -0.918 57.295 58.200 0.021 0.000 0.826 100 S CB 0.749 63.935 63.200 -0.024 0.000 1.139 100 S HN 0.189 nan 8.310 nan 0.000 0.474 101 W N 0.116 121.694 121.300 0.463 0.000 2.923 101 W HA 0.800 5.457 4.660 -0.004 0.000 0.373 101 W C 0.096 176.923 176.519 0.513 0.000 1.205 101 W CA -0.423 57.263 57.345 0.569 0.000 1.180 101 W CB 0.052 29.759 29.460 0.412 0.000 1.477 101 W HN 0.807 nan 8.180 nan 0.000 0.581 102 G N 0.458 109.646 108.800 0.647 0.000 3.226 102 G HA2 0.099 4.058 3.960 -0.003 0.000 0.190 102 G HA3 0.099 4.058 3.960 -0.003 0.000 0.190 102 G C 0.134 175.288 174.900 0.424 0.000 1.988 102 G CA 0.080 45.394 45.100 0.356 0.000 0.859 102 G HN 0.617 nan 8.290 nan 0.000 0.631 103 N N -1.505 117.430 118.700 0.391 0.000 2.463 103 N HA 0.114 4.852 4.740 -0.003 0.000 0.181 103 N C -0.328 175.490 175.510 0.514 0.000 1.078 103 N CA 0.127 53.395 53.050 0.364 0.000 0.902 103 N CB 0.358 38.989 38.487 0.240 0.000 0.970 103 N HN 0.368 nan 8.380 nan 0.000 0.451 104 W N 1.833 123.340 121.300 0.345 0.000 2.715 104 W HA 0.404 5.062 4.660 -0.002 0.000 0.331 104 W C -0.773 175.728 176.519 -0.030 0.000 1.031 104 W CA -1.263 56.182 57.345 0.167 0.000 1.237 104 W CB 0.935 30.467 29.460 0.120 0.000 1.378 104 W HN -0.289 nan 8.180 nan 0.000 0.454 105 R N 7.708 127.693 120.500 -0.860 0.000 2.316 105 R HA 0.269 4.608 4.340 -0.003 0.000 0.314 105 R C -2.031 173.306 176.300 -1.606 0.000 1.069 105 R CA -1.054 54.051 56.100 -1.658 0.000 0.959 105 R CB 0.683 30.044 30.300 -1.565 0.000 0.987 105 R HN 0.217 nan 8.270 nan 0.000 0.446 106 P HA 0.193 nan 4.420 nan 0.000 0.276 106 P C -2.541 173.843 177.300 -1.528 0.000 1.261 106 P CA -1.392 60.842 63.100 -1.443 0.000 0.800 106 P CB 1.198 32.249 31.700 -1.082 0.000 1.066 107 P HA 0.156 nan 4.420 nan 0.000 0.290 107 P C 0.646 177.483 177.300 -0.771 0.000 1.519 107 P CA 0.163 62.389 63.100 -1.456 0.000 1.189 107 P CB 0.098 30.456 31.700 -2.237 0.000 1.569 108 G N -0.151 108.152 108.800 -0.827 0.000 2.136 108 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.242 108 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.242 108 G C 0.302 175.072 174.900 -0.217 0.000 0.989 108 G CA -0.013 44.913 45.100 -0.290 0.000 0.682 108 G HN 0.736 nan 8.290 nan 0.000 0.522 109 A N -0.957 121.668 122.820 -0.325 0.000 2.312 109 A HA 0.924 5.242 4.320 -0.003 0.000 0.310 109 A C 0.440 178.072 177.584 0.080 0.000 1.139 109 A CA 0.385 52.362 52.037 -0.100 0.000 0.886 109 A CB 0.854 19.805 19.000 -0.082 0.000 1.350 109 A HN 0.685 nan 8.150 nan 0.000 0.479 110 T N 2.839 117.454 114.554 0.101 0.000 2.817 110 T HA 0.497 4.846 4.350 -0.003 0.000 0.293 110 T C -2.426 172.308 174.700 0.057 0.000 0.964 110 T CA -0.479 61.671 62.100 0.083 0.000 1.085 110 T CB 0.611 69.493 68.868 0.023 0.000 0.921 110 T HN 0.414 nan 8.240 nan 0.000 0.502 111 P HA 0.264 nan 4.420 nan 0.000 0.271 111 P C 0.285 177.442 177.300 -0.238 0.000 1.218 111 P CA -0.334 62.481 63.100 -0.475 0.000 0.780 111 P CB 0.808 32.215 31.700 -0.489 0.000 0.901 112 K N 0.458 120.714 120.400 -0.240 0.000 2.354 112 K HA 0.370 4.688 4.320 -0.003 0.000 0.194 112 K C 0.890 177.428 176.600 -0.103 0.000 1.038 112 K CA 0.146 56.357 56.287 -0.126 0.000 1.052 112 K CB 0.514 32.955 32.500 -0.098 0.000 0.861 112 K HN 0.712 nan 8.250 nan 0.000 0.535 113 G N 0.243 108.965 108.800 -0.130 0.000 2.321 113 G HA2 0.204 4.162 3.960 -0.003 0.000 0.296 113 G HA3 0.204 4.162 3.960 -0.003 0.000 0.296 113 G C -1.424 173.439 174.900 -0.061 0.000 1.287 113 G CA -0.629 44.429 45.100 -0.070 0.000 0.846 113 G HN -0.018 nan 8.290 nan 0.000 0.508 114 T N -2.094 112.453 114.554 -0.011 0.000 2.903 114 T HA 0.754 5.102 4.350 -0.003 0.000 0.299 114 T C -0.918 173.809 174.700 0.045 0.000 1.093 114 T CA -0.628 61.488 62.100 0.027 0.000 1.002 114 T CB 2.080 70.959 68.868 0.018 0.000 1.127 114 T HN 1.328 nan 8.240 nan 0.000 0.488 115 I N 2.165 122.787 120.570 0.086 0.000 2.582 115 I HA 0.603 4.771 4.170 -0.003 0.000 0.292 115 I C -0.528 175.642 176.117 0.088 0.000 1.066 115 I CA -0.694 60.617 61.300 0.019 0.000 1.053 115 I CB 2.171 40.100 38.000 -0.119 0.000 1.241 115 I HN 1.046 nan 8.210 nan 0.000 0.421 116 T N 4.813 119.389 114.554 0.037 0.000 2.749 116 T HA 0.694 5.042 4.350 -0.003 0.000 0.287 116 T C -0.752 173.963 174.700 0.026 0.000 0.970 116 T CA -0.622 61.523 62.100 0.075 0.000 0.980 116 T CB 1.308 70.203 68.868 0.044 0.000 0.924 116 T HN 0.546 nan 8.240 nan 0.000 0.456 117 V N 2.651 122.621 119.914 0.094 0.000 3.098 117 V HA 0.356 4.475 4.120 -0.003 0.000 0.294 117 V C -1.349 174.828 176.094 0.138 0.000 1.351 117 V CA -0.695 61.611 62.300 0.010 0.000 0.999 117 V CB 1.910 33.589 31.823 -0.239 0.000 1.104 117 V HN 1.057 nan 8.190 nan 0.000 0.438 118 D N 4.223 124.673 120.400 0.083 0.000 2.701 118 D HA -0.181 4.457 4.640 -0.003 0.000 0.235 118 D C 1.101 177.489 176.300 0.148 0.000 1.155 118 D CA 1.947 56.022 54.000 0.125 0.000 0.649 118 D CB -1.212 39.694 40.800 0.177 0.000 1.050 118 D HN 1.952 nan 8.370 nan 0.000 0.425 119 G N -1.600 107.263 108.800 0.106 0.000 2.184 119 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.264 119 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.264 119 G C 0.585 175.540 174.900 0.091 0.000 0.975 119 G CA 0.675 45.826 45.100 0.085 0.000 0.642 119 G HN 1.050 nan 8.290 nan 0.000 0.536 120 G N -1.995 106.891 108.800 0.143 0.000 2.798 120 G HA2 0.723 4.681 3.960 -0.003 0.000 0.286 120 G HA3 0.723 4.681 3.960 -0.003 0.000 0.286 120 G C -0.904 174.072 174.900 0.126 0.000 1.389 120 G CA 0.341 45.490 45.100 0.082 0.000 0.894 120 G HN 0.643 nan 8.290 nan 0.000 0.488 121 T N 0.496 115.061 114.554 0.018 0.000 2.792 121 T HA 0.542 4.890 4.350 -0.003 0.000 0.280 121 T C -1.524 173.185 174.700 0.015 0.000 0.990 121 T CA 0.015 62.165 62.100 0.083 0.000 0.960 121 T CB 0.849 69.744 68.868 0.046 0.000 0.939 121 T HN 0.293 nan 8.240 nan 0.000 0.439 122 Y N 1.387 121.756 120.300 0.115 0.000 2.393 122 Y HA 0.349 4.897 4.550 -0.003 0.000 0.341 122 Y C 0.583 176.544 175.900 0.101 0.000 0.988 122 Y CA -1.211 56.987 58.100 0.164 0.000 1.078 122 Y CB 1.134 39.761 38.460 0.278 0.000 1.203 122 Y HN 0.543 nan 8.280 nan 0.000 0.453 123 D N 3.648 124.165 120.400 0.194 0.000 2.302 123 D HA 0.316 4.954 4.640 -0.003 0.000 0.248 123 D C -0.347 175.930 176.300 -0.039 0.000 1.094 123 D CA 0.198 54.179 54.000 -0.032 0.000 0.897 123 D CB 1.710 42.405 40.800 -0.175 0.000 1.200 123 D HN 0.411 nan 8.370 nan 0.000 0.429 124 I N 2.224 122.659 120.570 -0.224 0.000 2.377 124 I HA 0.269 4.437 4.170 -0.003 0.000 0.293 124 I C -0.751 175.146 176.117 -0.367 0.000 0.987 124 I CA -0.638 60.634 61.300 -0.046 0.000 1.185 124 I CB 0.795 38.867 38.000 0.120 0.000 1.341 124 I HN 0.230 nan 8.210 nan 0.000 0.455 125 Y N 3.241 123.580 120.300 0.066 0.000 2.609 125 Y HA 0.556 5.105 4.550 -0.003 0.000 0.342 125 Y C -0.374 175.580 175.900 0.091 0.000 1.058 125 Y CA -1.041 57.065 58.100 0.011 0.000 1.055 125 Y CB 1.690 40.066 38.460 -0.140 0.000 1.292 125 Y HN 0.425 nan 8.280 nan 0.000 0.476 126 E N 1.023 121.370 120.200 0.244 0.000 2.263 126 E HA 0.592 4.940 4.350 -0.003 0.000 0.268 126 E C -1.394 175.343 176.600 0.229 0.000 0.884 126 E CA -0.590 55.955 56.400 0.242 0.000 0.766 126 E CB 1.625 31.380 29.700 0.091 0.000 1.196 126 E HN 0.783 nan 8.360 nan 0.000 0.416 127 T N 0.930 115.659 114.554 0.292 0.000 2.773 127 T HA 0.711 5.059 4.350 -0.003 0.000 0.278 127 T C -1.012 173.756 174.700 0.113 0.000 1.011 127 T CA -0.888 61.325 62.100 0.187 0.000 1.014 127 T CB 1.409 70.407 68.868 0.216 0.000 1.293 127 T HN 0.313 nan 8.240 nan 0.000 0.554 128 L N 0.105 121.344 121.223 0.027 0.000 2.431 128 L HA 0.689 5.027 4.340 -0.003 0.000 0.266 128 L C -1.167 175.596 176.870 -0.179 0.000 0.978 128 L CA -0.675 54.117 54.840 -0.080 0.000 0.822 128 L CB 2.083 44.110 42.059 -0.053 0.000 1.310 128 L HN 0.642 nan 8.230 nan 0.000 0.409 129 R N 3.981 124.224 120.500 -0.428 0.000 2.387 129 R HA 0.643 4.981 4.340 -0.003 0.000 0.314 129 R C -1.447 174.559 176.300 -0.490 0.000 0.958 129 R CA -0.748 55.019 56.100 -0.555 0.000 0.846 129 R CB 1.937 31.579 30.300 -1.095 0.000 1.147 129 R HN 0.466 nan 8.270 nan 0.000 0.447 130 V N 3.832 123.601 119.914 -0.241 0.000 2.347 130 V HA 0.123 4.241 4.120 -0.003 0.000 0.280 130 V C 0.490 176.540 176.094 -0.073 0.000 1.021 130 V CA -0.772 61.446 62.300 -0.137 0.000 0.847 130 V CB 1.038 32.816 31.823 -0.075 0.000 0.990 130 V HN 0.857 nan 8.190 nan 0.000 0.444 131 N N 3.789 122.471 118.700 -0.030 0.000 2.696 131 N HA -0.172 4.566 4.740 -0.003 0.000 0.256 131 N C -0.230 175.316 175.510 0.060 0.000 1.031 131 N CA 0.758 53.826 53.050 0.029 0.000 0.730 131 N CB -0.294 38.205 38.487 0.020 0.000 0.894 131 N HN 0.740 nan 8.380 nan 0.000 0.544 132 Q N -0.595 119.274 119.800 0.115 0.000 2.445 132 Q HA 0.585 4.924 4.340 -0.003 0.000 0.281 132 Q C -2.418 173.741 176.000 0.265 0.000 1.101 132 Q CA -1.699 54.212 55.803 0.181 0.000 0.833 132 Q CB 0.815 29.649 28.738 0.161 0.000 1.416 132 Q HN 0.129 nan 8.270 nan 0.000 0.451 133 P HA 0.027 nan 4.420 nan 0.000 0.267 133 P C -0.609 176.686 177.300 -0.010 0.000 1.200 133 P CA 0.461 63.620 63.100 0.098 0.000 0.772 133 P CB 0.659 32.448 31.700 0.147 0.000 0.855 134 S N 1.138 116.679 115.700 -0.264 0.000 2.672 134 S HA 0.332 4.800 4.470 -0.003 0.000 0.271 134 S C 0.896 174.969 174.600 -0.878 0.000 1.171 134 S CA -0.752 57.046 58.200 -0.670 0.000 0.817 134 S CB 0.152 62.951 63.200 -0.668 0.000 1.150 134 S HN 0.361 nan 8.310 nan 0.000 0.478 135 I N -1.722 117.953 120.570 -1.493 0.000 2.916 135 I HA 0.242 4.410 4.170 -0.003 0.000 0.267 135 I C 0.818 176.484 176.117 -0.751 0.000 1.263 135 I CA 0.787 61.360 61.300 -1.211 0.000 1.471 135 I CB -0.340 36.516 38.000 -1.908 0.000 1.089 135 I HN 0.262 nan 8.210 nan 0.000 0.468 136 K N 2.246 122.275 120.400 -0.618 0.000 2.726 136 K HA 0.432 4.750 4.320 -0.003 0.000 0.209 136 K C 0.583 177.047 176.600 -0.226 0.000 1.082 136 K CA 0.420 56.495 56.287 -0.353 0.000 1.081 136 K CB 0.390 32.711 32.500 -0.299 0.000 0.830 136 K HN 0.537 nan 8.250 nan 0.000 0.470 137 G N 1.395 110.062 108.800 -0.221 0.000 2.693 137 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.226 137 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.226 137 G C -0.358 174.501 174.900 -0.069 0.000 1.354 137 G CA -0.888 44.145 45.100 -0.112 0.000 0.873 137 G HN 0.140 nan 8.290 nan 0.000 0.562 138 I N 1.817 122.385 120.570 -0.005 0.000 2.598 138 I HA 0.483 4.651 4.170 -0.003 0.000 0.284 138 I C 1.132 177.282 176.117 0.055 0.000 1.140 138 I CA 1.228 62.555 61.300 0.046 0.000 1.420 138 I CB -0.237 37.793 38.000 0.051 0.000 1.387 138 I HN 1.556 nan 8.210 nan 0.000 0.553 139 A N 5.340 128.236 122.820 0.126 0.000 2.586 139 A HA 0.733 5.051 4.320 -0.003 0.000 0.290 139 A C -0.558 177.168 177.584 0.237 0.000 1.086 139 A CA -0.551 51.576 52.037 0.150 0.000 0.665 139 A CB 1.350 20.422 19.000 0.120 0.000 1.279 139 A HN 0.513 nan 8.150 nan 0.000 0.423 140 T N 1.433 116.084 114.554 0.162 0.000 2.824 140 T HA 0.729 5.077 4.350 -0.003 0.000 0.280 140 T C -0.958 173.844 174.700 0.170 0.000 0.995 140 T CA 0.144 62.272 62.100 0.046 0.000 1.009 140 T CB 0.083 68.950 68.868 -0.002 0.000 0.955 140 T HN 1.068 nan 8.240 nan 0.000 0.452 141 F N -0.420 119.533 119.950 0.005 0.000 2.678 141 F HA 0.686 5.211 4.527 -0.003 0.000 0.308 141 F C -0.704 175.056 175.800 -0.066 0.000 1.118 141 F CA -1.611 56.376 58.000 -0.023 0.000 0.959 141 F CB 1.070 40.090 39.000 0.034 0.000 1.305 141 F HN 0.200 nan 8.300 nan 0.000 0.443 142 K N 1.299 121.721 120.400 0.038 0.000 2.168 142 K HA 0.461 4.779 4.320 -0.003 0.000 0.258 142 K C -0.995 175.536 176.600 -0.114 0.000 1.010 142 K CA -0.703 55.553 56.287 -0.053 0.000 0.929 142 K CB 0.804 33.276 32.500 -0.047 0.000 0.998 142 K HN 0.696 nan 8.250 nan 0.000 0.479 143 Q N 1.538 121.295 119.800 -0.072 0.000 2.330 143 Q HA 0.306 4.644 4.340 -0.003 0.000 0.269 143 Q C -1.400 174.562 176.000 -0.063 0.000 1.022 143 Q CA -0.793 54.903 55.803 -0.179 0.000 0.796 143 Q CB 1.348 30.081 28.738 -0.009 0.000 1.271 143 Q HN 0.369 nan 8.270 nan 0.000 0.450 144 Y N 0.881 120.886 120.300 -0.492 0.000 2.360 144 Y HA 0.479 5.027 4.550 -0.003 0.000 0.337 144 Y C -0.753 174.697 175.900 -0.749 0.000 1.039 144 Y CA -1.651 56.041 58.100 -0.679 0.000 1.109 144 Y CB 0.913 38.684 38.460 -1.149 0.000 1.201 144 Y HN 0.553 nan 8.280 nan 0.000 0.458 145 W N 0.283 121.429 121.300 -0.256 0.000 2.998 145 W HA 0.656 5.314 4.660 -0.003 0.000 0.335 145 W C -0.747 175.948 176.519 0.294 0.000 1.110 145 W CA -0.614 56.776 57.345 0.076 0.000 1.230 145 W CB 1.950 31.475 29.460 0.108 0.000 1.405 145 W HN 0.200 nan 8.180 nan 0.000 0.493 146 S N 1.639 117.795 115.700 0.760 0.000 2.478 146 S HA 0.731 5.199 4.470 -0.003 0.000 0.312 146 S C -1.063 173.933 174.600 0.660 0.000 1.094 146 S CA -0.711 57.917 58.200 0.713 0.000 1.081 146 S CB 1.312 64.854 63.200 0.570 0.000 1.007 146 S HN 0.212 nan 8.310 nan 0.000 0.475 147 V N 3.930 124.218 119.914 0.624 0.000 2.443 147 V HA 0.442 4.560 4.120 -0.003 0.000 0.293 147 V C 0.332 176.564 176.094 0.230 0.000 1.021 147 V CA -0.919 61.615 62.300 0.389 0.000 0.848 147 V CB 1.504 33.369 31.823 0.071 0.000 0.998 147 V HN 0.790 nan 8.190 nan 0.000 0.424 148 R N 2.697 123.223 120.500 0.043 0.000 2.734 148 R HA 0.196 4.534 4.340 -0.003 0.000 0.266 148 R C 1.187 177.485 176.300 -0.002 0.000 1.044 148 R CA 0.061 55.900 56.100 -0.436 0.000 1.128 148 R CB 0.559 30.610 30.300 -0.416 0.000 1.010 148 R HN 0.620 nan 8.270 nan 0.000 0.461 149 R N 0.291 120.765 120.500 -0.045 0.000 2.200 149 R HA 0.078 4.416 4.340 -0.003 0.000 0.208 149 R C -0.072 176.356 176.300 0.213 0.000 1.033 149 R CA 0.622 56.772 56.100 0.083 0.000 1.000 149 R CB 0.423 30.739 30.300 0.027 0.000 0.906 149 R HN 0.449 nan 8.270 nan 0.000 0.462 150 S N 0.090 115.883 115.700 0.156 0.000 2.548 150 S HA 0.345 4.813 4.470 -0.003 0.000 0.286 150 S C -0.868 173.731 174.600 -0.002 0.000 1.098 150 S CA -0.967 57.300 58.200 0.112 0.000 0.930 150 S CB 2.727 65.951 63.200 0.040 0.000 1.070 150 S HN -0.007 nan 8.310 nan 0.000 0.480 151 K N 1.778 122.051 120.400 -0.211 0.000 2.295 151 K HA 0.397 4.715 4.320 -0.003 0.000 0.270 151 K C 0.265 176.801 176.600 -0.106 0.000 1.011 151 K CA -0.201 55.884 56.287 -0.336 0.000 0.953 151 K CB 0.456 32.650 32.500 -0.510 0.000 0.956 151 K HN 0.689 nan 8.250 nan 0.000 0.477 152 R N -0.916 119.568 120.500 -0.027 0.000 2.764 152 R HA 0.343 4.681 4.340 -0.003 0.000 0.270 152 R C -0.409 175.954 176.300 0.105 0.000 1.014 152 R CA -0.868 55.256 56.100 0.040 0.000 0.904 152 R CB 1.226 31.563 30.300 0.061 0.000 1.236 152 R HN 0.611 nan 8.270 nan 0.000 0.466 153 T N -2.503 112.110 114.554 0.099 0.000 3.275 153 T HA 0.276 4.624 4.350 -0.003 0.000 0.298 153 T C -0.305 174.380 174.700 -0.025 0.000 0.988 153 T CA 0.188 62.379 62.100 0.152 0.000 0.936 153 T CB -0.205 68.767 68.868 0.174 0.000 1.159 153 T HN 0.752 nan 8.240 nan 0.000 0.519 154 S N -1.152 114.399 115.700 -0.250 0.000 2.565 154 S HA 0.894 5.362 4.470 -0.003 0.000 0.269 154 S C -0.144 174.121 174.600 -0.558 0.000 1.153 154 S CA -0.267 57.520 58.200 -0.689 0.000 0.835 154 S CB 1.564 64.587 63.200 -0.295 0.000 1.122 154 S HN 1.453 nan 8.310 nan 0.000 0.462 155 G N 0.411 108.813 108.800 -0.663 0.000 2.320 155 G HA2 0.378 4.336 3.960 -0.003 0.000 0.274 155 G HA3 0.378 4.336 3.960 -0.003 0.000 0.274 155 G C -1.231 173.622 174.900 -0.079 0.000 1.324 155 G CA -0.198 44.772 45.100 -0.217 0.000 0.957 155 G HN 1.111 nan 8.290 nan 0.000 0.481 156 T N 0.684 115.284 114.554 0.077 0.000 2.823 156 T HA 0.661 5.009 4.350 -0.003 0.000 0.279 156 T C -0.072 174.746 174.700 0.197 0.000 0.998 156 T CA -0.135 62.049 62.100 0.139 0.000 0.994 156 T CB 1.223 70.138 68.868 0.078 0.000 0.960 156 T HN 0.509 nan 8.240 nan 0.000 0.448 157 I N 2.440 123.130 120.570 0.200 0.000 2.355 157 I HA 0.228 4.396 4.170 -0.003 0.000 0.288 157 I C 0.353 176.492 176.117 0.036 0.000 0.999 157 I CA -0.515 60.862 61.300 0.129 0.000 1.163 157 I CB 1.568 39.614 38.000 0.075 0.000 1.316 157 I HN 0.527 nan 8.210 nan 0.000 0.454 158 S N 5.286 120.989 115.700 0.004 0.000 3.869 158 S HA 0.073 4.541 4.470 -0.003 0.000 0.241 158 S C 1.510 176.011 174.600 -0.164 0.000 1.363 158 S CA -0.452 57.701 58.200 -0.079 0.000 0.894 158 S CB 0.211 63.349 63.200 -0.102 0.000 1.519 158 S HN 0.482 nan 8.310 nan 0.000 0.470 159 V N 2.313 122.083 119.914 -0.239 0.000 2.282 159 V HA -0.209 3.909 4.120 -0.003 0.000 0.249 159 V C 2.344 177.888 176.094 -0.916 0.000 1.057 159 V CA 2.111 64.081 62.300 -0.550 0.000 1.032 159 V CB -0.769 30.740 31.823 -0.524 0.000 0.645 159 V HN 0.677 nan 8.190 nan 0.000 0.447 160 S N 0.211 115.537 115.700 -0.624 0.000 2.419 160 S HA -0.178 4.290 4.470 -0.003 0.000 0.233 160 S C 1.802 176.146 174.600 -0.426 0.000 1.016 160 S CA 1.401 59.297 58.200 -0.507 0.000 0.974 160 S CB -0.497 62.608 63.200 -0.158 0.000 0.786 160 S HN 0.643 nan 8.310 nan 0.000 0.492 161 N N 1.280 119.746 118.700 -0.389 0.000 2.120 161 N HA -0.088 4.650 4.740 -0.003 0.000 0.188 161 N C 1.484 176.659 175.510 -0.559 0.000 1.024 161 N CA 1.221 54.033 53.050 -0.396 0.000 0.852 161 N CB -0.499 37.753 38.487 -0.393 0.000 1.003 161 N HN 0.533 nan 8.380 nan 0.000 0.424 162 H N -0.576 118.080 119.070 -0.689 0.000 2.353 162 H HA -0.055 4.499 4.556 -0.003 0.000 0.300 162 H C 1.550 176.131 175.328 -1.245 0.000 1.090 162 H CA 1.066 56.517 56.048 -0.995 0.000 1.327 162 H CB -0.292 28.793 29.762 -1.129 0.000 1.383 162 H HN 0.187 nan 8.280 nan 0.000 0.508 163 F N 1.326 120.656 119.950 -1.034 0.000 2.095 163 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 163 F C 2.639 178.131 175.800 -0.514 0.000 1.104 163 F CA 0.874 58.328 58.000 -0.909 0.000 1.232 163 F CB -0.810 37.488 39.000 -1.170 0.000 0.987 163 F HN 0.036 nan 8.300 nan 0.000 0.475 164 R N -0.099 120.280 120.500 -0.201 0.000 2.092 164 R HA -0.071 4.267 4.340 -0.003 0.000 0.231 164 R C 2.393 178.650 176.300 -0.073 0.000 1.119 164 R CA 1.120 57.190 56.100 -0.051 0.000 0.970 164 R CB -0.676 29.601 30.300 -0.039 0.000 0.864 164 R HN 0.253 nan 8.270 nan 0.000 0.440 165 A N 0.720 123.433 122.820 -0.177 0.000 1.877 165 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 165 A C 1.573 179.200 177.584 0.071 0.000 1.186 165 A CA 1.000 52.982 52.037 -0.091 0.000 0.620 165 A CB -0.685 18.220 19.000 -0.158 0.000 0.822 165 A HN 0.350 nan 8.150 nan 0.000 0.443 166 W N 0.361 121.632 121.300 -0.049 0.000 2.335 166 W HA -0.115 4.543 4.660 -0.003 0.000 0.311 166 W C 2.261 178.701 176.519 -0.130 0.000 1.213 166 W CA 1.066 58.340 57.345 -0.119 0.000 1.274 166 W CB -1.225 28.158 29.460 -0.129 0.000 1.148 166 W HN 0.524 nan 8.180 nan 0.000 0.498 167 E N -0.270 120.027 120.200 0.163 0.000 2.150 167 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 167 E C 1.974 178.606 176.600 0.052 0.000 0.985 167 E CA 0.966 57.423 56.400 0.095 0.000 0.814 167 E CB -0.628 29.149 29.700 0.129 0.000 0.752 167 E HN 0.294 nan 8.360 nan 0.000 0.466 168 N N 1.259 119.985 118.700 0.043 0.000 2.223 168 N HA -0.157 4.582 4.740 -0.003 0.000 0.185 168 N C 1.491 177.008 175.510 0.012 0.000 1.016 168 N CA 0.793 53.855 53.050 0.019 0.000 0.863 168 N CB 0.057 38.549 38.487 0.007 0.000 0.983 168 N HN 0.184 nan 8.380 nan 0.000 0.429 169 L N -0.132 121.101 121.223 0.016 0.000 2.612 169 L HA 0.201 4.539 4.340 -0.003 0.000 0.230 169 L C 1.269 178.120 176.870 -0.032 0.000 1.140 169 L CA 0.382 55.218 54.840 -0.007 0.000 0.896 169 L CB -0.116 41.941 42.059 -0.004 0.000 1.065 169 L HN 0.282 nan 8.230 nan 0.000 0.447 170 G N 0.253 109.039 108.800 -0.023 0.000 2.141 170 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.242 170 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.242 170 G C 0.232 175.092 174.900 -0.067 0.000 0.982 170 G CA -0.178 44.905 45.100 -0.029 0.000 0.662 170 G HN 0.315 nan 8.290 nan 0.000 0.527 171 M N 2.120 121.629 119.600 -0.151 0.000 2.589 171 M HA 0.250 4.728 4.480 -0.003 0.000 0.340 171 M C 0.519 176.746 176.300 -0.121 0.000 1.308 171 M CA -0.389 54.664 55.300 -0.412 0.000 1.332 171 M CB -0.011 32.000 32.600 -0.981 0.000 1.219 171 M HN 0.467 nan 8.290 nan 0.000 0.467 172 N N 2.405 121.157 118.700 0.087 0.000 2.520 172 N HA 0.473 5.211 4.740 -0.003 0.000 0.273 172 N C -0.900 174.771 175.510 0.268 0.000 1.155 172 N CA -0.281 52.861 53.050 0.154 0.000 0.967 172 N CB 1.019 39.567 38.487 0.102 0.000 1.092 172 N HN 0.507 nan 8.380 nan 0.000 0.457 173 M N 1.244 120.959 119.600 0.192 0.000 2.472 173 M HA 0.390 4.868 4.480 -0.003 0.000 0.331 173 M C 0.880 177.206 176.300 0.045 0.000 1.170 173 M CA -0.774 54.601 55.300 0.126 0.000 1.009 173 M CB 2.008 34.643 32.600 0.058 0.000 1.672 173 M HN 0.845 nan 8.290 nan 0.000 0.453 174 G N 1.442 110.245 108.800 0.005 0.000 2.509 174 G HA2 0.369 4.327 3.960 -0.003 0.000 0.269 174 G HA3 0.369 4.327 3.960 -0.003 0.000 0.269 174 G C -0.483 174.403 174.900 -0.023 0.000 1.416 174 G CA -0.640 44.457 45.100 -0.005 0.000 1.052 174 G HN 0.482 nan 8.290 nan 0.000 0.542 175 K N 0.548 120.939 120.400 -0.014 0.000 2.326 175 K HA 0.171 4.489 4.320 -0.003 0.000 0.275 175 K C 0.466 177.065 176.600 -0.002 0.000 1.018 175 K CA -0.283 55.990 56.287 -0.023 0.000 0.962 175 K CB 0.735 33.231 32.500 -0.005 0.000 0.953 175 K HN 0.185 nan 8.250 nan 0.000 0.475 176 M N 2.974 122.536 119.600 -0.064 0.000 2.238 176 M HA -0.037 4.441 4.480 -0.003 0.000 0.350 176 M C 1.070 177.471 176.300 0.167 0.000 1.321 176 M CA 0.431 55.702 55.300 -0.048 0.000 1.097 176 M CB -0.311 32.014 32.600 -0.458 0.000 1.713 176 M HN 0.659 nan 8.290 nan 0.000 0.455 177 Y N 1.605 122.008 120.300 0.171 0.000 2.581 177 Y HA 0.294 4.842 4.550 -0.003 0.000 0.271 177 Y C 0.353 176.459 175.900 0.343 0.000 1.100 177 Y CA 0.370 58.593 58.100 0.206 0.000 1.281 177 Y CB 0.944 39.446 38.460 0.070 0.000 1.237 177 Y HN 0.737 nan 8.280 nan 0.000 0.514 178 E N 0.059 120.570 120.200 0.518 0.000 2.388 178 E HA 0.474 4.822 4.350 -0.003 0.000 0.280 178 E C -2.282 174.603 176.600 0.476 0.000 1.019 178 E CA -0.772 55.853 56.400 0.375 0.000 0.806 178 E CB 2.213 32.084 29.700 0.284 0.000 1.246 178 E HN -0.088 nan 8.360 nan 0.000 0.443 179 V N 1.955 122.120 119.914 0.418 0.000 2.733 179 V HA 0.956 5.074 4.120 -0.003 0.000 0.306 179 V C -1.747 174.498 176.094 0.253 0.000 1.084 179 V CA 0.294 62.842 62.300 0.413 0.000 0.905 179 V CB 1.408 33.548 31.823 0.527 0.000 1.010 179 V HN 0.854 nan 8.190 nan 0.000 0.424 180 A N 6.378 129.333 122.820 0.225 0.000 2.577 180 A HA 0.657 4.975 4.320 -0.003 0.000 0.297 180 A C -1.535 176.163 177.584 0.190 0.000 1.060 180 A CA -0.556 51.606 52.037 0.209 0.000 0.697 180 A CB 1.679 20.796 19.000 0.196 0.000 1.281 180 A HN 1.073 nan 8.150 nan 0.000 0.402 181 L N 2.123 123.462 121.223 0.194 0.000 2.462 181 L HA 0.508 4.846 4.340 -0.003 0.000 0.272 181 L C -0.492 176.524 176.870 0.244 0.000 1.166 181 L CA 1.268 56.199 54.840 0.152 0.000 0.880 181 L CB 0.229 42.369 42.059 0.135 0.000 1.142 181 L HN 0.815 nan 8.230 nan 0.000 0.473 182 T N 4.342 118.999 114.554 0.171 0.000 2.912 182 T HA 0.517 4.865 4.350 -0.003 0.000 0.299 182 T C -0.647 174.159 174.700 0.176 0.000 1.052 182 T CA -0.432 61.768 62.100 0.167 0.000 0.996 182 T CB 2.291 71.156 68.868 -0.006 0.000 1.070 182 T HN 0.318 nan 8.240 nan 0.000 0.465 183 V N 2.554 122.625 119.914 0.262 0.000 2.448 183 V HA 0.551 4.669 4.120 -0.003 0.000 0.295 183 V C -0.108 176.040 176.094 0.091 0.000 1.025 183 V CA -0.675 61.765 62.300 0.233 0.000 0.859 183 V CB 1.566 33.616 31.823 0.378 0.000 0.988 183 V HN 0.898 nan 8.190 nan 0.000 0.431 184 E N 3.034 123.240 120.200 0.010 0.000 2.222 184 E HA 0.711 5.059 4.350 -0.003 0.000 0.267 184 E C -0.268 176.122 176.600 -0.350 0.000 0.884 184 E CA -0.534 55.766 56.400 -0.168 0.000 0.764 184 E CB 2.043 31.737 29.700 -0.010 0.000 1.169 184 E HN 0.804 nan 8.360 nan 0.000 0.413 185 G N 2.446 110.913 108.800 -0.555 0.000 2.448 185 G HA2 0.440 4.399 3.960 -0.003 0.000 0.324 185 G HA3 0.440 4.399 3.960 -0.003 0.000 0.324 185 G C -1.991 172.841 174.900 -0.113 0.000 1.203 185 G CA -0.410 44.390 45.100 -0.499 0.000 0.954 185 G HN 0.417 nan 8.290 nan 0.000 0.480 186 Y N 0.825 121.052 120.300 -0.120 0.000 2.332 186 Y HA 0.328 4.877 4.550 -0.001 0.000 0.325 186 Y C 0.419 176.322 175.900 0.005 0.000 1.054 186 Y CA -0.887 57.173 58.100 -0.066 0.000 1.119 186 Y CB 1.200 39.598 38.460 -0.104 0.000 1.168 186 Y HN 0.807 nan 8.280 nan 0.000 0.439 187 Q N 3.203 122.842 119.800 -0.268 0.000 2.443 187 Q HA -0.185 4.153 4.340 -0.003 0.000 0.337 187 Q C -0.565 175.393 176.000 -0.070 0.000 1.401 187 Q CA 1.387 57.029 55.803 -0.267 0.000 0.943 187 Q CB -1.312 27.112 28.738 -0.523 0.000 1.177 187 Q HN 0.750 nan 8.270 nan 0.000 0.394 188 S N -2.493 113.266 115.700 0.098 0.000 2.661 188 S HA 0.801 5.270 4.470 -0.003 0.000 0.268 188 S C -0.776 173.985 174.600 0.269 0.000 1.162 188 S CA -0.592 57.722 58.200 0.191 0.000 0.817 188 S CB 2.487 65.860 63.200 0.289 0.000 1.141 188 S HN 0.114 nan 8.310 nan 0.000 0.477 189 S N -1.081 114.646 115.700 0.045 0.000 2.632 189 S HA 1.043 5.511 4.470 -0.003 0.000 0.289 189 S C 0.031 174.102 174.600 -0.882 0.000 1.115 189 S CA -0.199 57.772 58.200 -0.381 0.000 0.889 189 S CB 1.416 64.470 63.200 -0.243 0.000 1.116 189 S HN 1.768 nan 8.310 nan 0.000 0.486 190 G N 0.624 108.449 108.800 -1.625 0.000 2.317 190 G HA2 0.521 4.479 3.960 -0.003 0.000 0.293 190 G HA3 0.521 4.479 3.960 -0.003 0.000 0.293 190 G C -1.445 172.548 174.900 -1.512 0.000 1.287 190 G CA -0.042 44.160 45.100 -1.495 0.000 0.850 190 G HN 1.297 nan 8.290 nan 0.000 0.515 191 S N -1.517 113.664 115.700 -0.865 0.000 2.579 191 S HA 1.005 5.473 4.470 -0.003 0.000 0.272 191 S C -0.532 174.098 174.600 0.050 0.000 1.141 191 S CA 0.197 58.211 58.200 -0.309 0.000 0.843 191 S CB 1.810 64.897 63.200 -0.189 0.000 1.122 191 S HN 2.574 nan 8.310 nan 0.000 0.468 192 A N 1.106 124.042 122.820 0.194 0.000 2.574 192 A HA 0.792 5.110 4.320 -0.003 0.000 0.297 192 A C -1.504 176.132 177.584 0.087 0.000 1.062 192 A CA -0.712 51.472 52.037 0.245 0.000 0.686 192 A CB 1.585 20.864 19.000 0.465 0.000 1.285 192 A HN 0.867 nan 8.150 nan 0.000 0.403 193 N N 1.243 119.983 118.700 0.066 0.000 2.531 193 N HA 0.434 5.172 4.740 -0.003 0.000 0.268 193 N C -1.531 173.935 175.510 -0.072 0.000 1.023 193 N CA -0.245 52.805 53.050 -0.001 0.000 0.896 193 N CB 1.536 40.069 38.487 0.078 0.000 1.233 193 N HN 0.321 nan 8.380 nan 0.000 0.512 194 V N 6.116 125.818 119.914 -0.352 0.000 2.313 194 V HA 0.082 4.200 4.120 -0.003 0.000 0.252 194 V C 0.453 176.338 176.094 -0.349 0.000 1.112 194 V CA -0.341 61.660 62.300 -0.497 0.000 0.984 194 V CB -0.935 30.325 31.823 -0.938 0.000 1.157 194 V HN 0.684 nan 8.190 nan 0.000 0.493 195 Y N 2.339 122.564 120.300 -0.126 0.000 2.511 195 Y HA 0.448 4.996 4.550 -0.003 0.000 0.279 195 Y C 0.934 176.804 175.900 -0.050 0.000 1.157 195 Y CA -0.110 57.946 58.100 -0.073 0.000 1.300 195 Y CB 0.251 38.697 38.460 -0.022 0.000 1.052 195 Y HN 0.481 nan 8.280 nan 0.000 0.529 196 S N 1.139 116.652 115.700 -0.313 0.000 2.572 196 S HA 0.558 5.026 4.470 -0.003 0.000 0.274 196 S C -1.862 172.659 174.600 -0.132 0.000 1.150 196 S CA -0.732 57.389 58.200 -0.132 0.000 0.944 196 S CB 1.089 64.247 63.200 -0.070 0.000 1.071 196 S HN 0.436 nan 8.310 nan 0.000 0.479 197 N N 2.503 121.160 118.700 -0.071 0.000 3.049 197 N HA 0.292 5.030 4.740 -0.003 0.000 0.241 197 N C -1.936 173.573 175.510 -0.001 0.000 1.323 197 N CA -0.120 52.921 53.050 -0.015 0.000 0.824 197 N CB 1.501 39.956 38.487 -0.052 0.000 1.557 197 N HN 0.445 nan 8.380 nan 0.000 0.612 198 T N 2.964 117.589 114.554 0.118 0.000 2.809 198 T HA 0.401 4.749 4.350 -0.003 0.000 0.284 198 T C -0.781 174.065 174.700 0.243 0.000 0.992 198 T CA -0.414 61.812 62.100 0.210 0.000 0.957 198 T CB 0.942 69.906 68.868 0.160 0.000 0.942 198 T HN 0.405 nan 8.240 nan 0.000 0.439 199 L N 4.514 125.940 121.223 0.339 0.000 2.265 199 L HA 0.573 4.911 4.340 -0.003 0.000 0.288 199 L C -0.157 176.798 176.870 0.142 0.000 1.058 199 L CA -0.113 54.858 54.840 0.219 0.000 0.809 199 L CB 0.339 42.520 42.059 0.203 0.000 1.179 199 L HN 0.500 nan 8.230 nan 0.000 0.429 200 R N 5.758 126.324 120.500 0.110 0.000 2.445 200 R HA 0.624 4.962 4.340 -0.003 0.000 0.308 200 R C -1.070 175.275 176.300 0.076 0.000 0.961 200 R CA -0.593 55.556 56.100 0.081 0.000 0.862 200 R CB 1.622 31.964 30.300 0.070 0.000 1.144 200 R HN 0.642 nan 8.270 nan 0.000 0.447 201 I N 3.543 124.155 120.570 0.070 0.000 2.382 201 I HA 0.148 4.316 4.170 -0.003 0.000 0.285 201 I C -0.264 175.887 176.117 0.057 0.000 1.007 201 I CA -0.650 60.698 61.300 0.081 0.000 1.142 201 I CB 1.495 39.561 38.000 0.109 0.000 1.289 201 I HN 0.679 nan 8.210 nan 0.000 0.453 202 N N 5.181 123.909 118.700 0.047 0.000 2.727 202 N HA -0.201 4.537 4.740 -0.003 0.000 0.249 202 N C 0.982 176.511 175.510 0.031 0.000 1.048 202 N CA 1.262 54.332 53.050 0.033 0.000 0.714 202 N CB -0.958 37.547 38.487 0.030 0.000 0.959 202 N HN 1.167 nan 8.380 nan 0.000 0.544 203 G N -1.177 107.643 108.800 0.034 0.000 2.184 203 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.264 203 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.264 203 G C -0.052 174.872 174.900 0.039 0.000 0.975 203 G CA 0.571 45.691 45.100 0.034 0.000 0.642 203 G HN 0.633 nan 8.290 nan 0.000 0.536 204 N N 2.203 120.927 118.700 0.040 0.000 2.426 204 N HA 0.528 5.266 4.740 -0.003 0.000 0.257 204 N C -2.720 172.817 175.510 0.045 0.000 1.002 204 N CA -1.542 51.531 53.050 0.039 0.000 0.942 204 N CB 1.764 40.270 38.487 0.031 0.000 1.112 204 N HN 0.082 nan 8.380 nan 0.000 0.499 205 P HA 0.006 nan 4.420 nan 0.000 0.271 205 P C -0.291 177.034 177.300 0.041 0.000 1.216 205 P CA -0.495 62.650 63.100 0.075 0.000 0.776 205 P CB 0.616 32.376 31.700 0.099 0.000 0.881 206 L N 2.646 123.871 121.223 0.003 0.000 2.514 206 L HA 0.179 4.517 4.340 -0.003 0.000 0.280 206 L C 0.732 177.572 176.870 -0.051 0.000 1.223 206 L CA 1.489 56.249 54.840 -0.132 0.000 0.864 206 L CB -0.291 41.473 42.059 -0.491 0.000 1.118 206 L HN 0.645 nan 8.230 nan 0.000 0.494 207 S N 0.000 115.665 115.700 -0.059 0.000 2.498 207 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 207 S CA 0.000 58.201 58.200 0.002 0.000 1.107 207 S CB 0.000 63.211 63.200 0.018 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517