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 1h4h_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVAYYIVDSW 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 0.000 176.061 176.117 -0.093 0.000 1.063 2 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 2 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 3 V N 4.078 123.939 119.914 -0.088 0.000 2.531 3 V HA 0.544 4.664 4.120 0.000 0.000 0.301 3 V C 0.514 176.388 176.094 -0.367 0.000 1.034 3 V CA -0.218 61.959 62.300 -0.206 0.000 0.865 3 V CB 1.826 33.553 31.823 -0.159 0.000 0.995 3 V HN 0.888 nan 8.190 nan 0.000 0.424 4 T N -1.380 112.859 114.554 -0.525 0.000 3.275 4 T HA 0.325 4.675 4.350 0.000 0.000 0.298 4 T C -0.238 174.073 174.700 -0.649 0.000 0.988 4 T CA -0.112 61.687 62.100 -0.502 0.000 0.936 4 T CB -0.099 68.693 68.868 -0.127 0.000 1.159 4 T HN 0.738 nan 8.240 nan 0.000 0.519 5 D N -0.198 119.639 120.400 -0.938 0.000 2.643 5 D HA 0.237 4.877 4.640 0.000 0.000 0.283 5 D C -1.349 174.728 176.300 -0.372 0.000 1.242 5 D CA -0.755 52.964 54.000 -0.469 0.000 0.863 5 D CB 0.153 40.840 40.800 -0.187 0.000 1.382 5 D HN -0.164 nan 8.370 nan 0.000 0.444 6 N N -0.193 118.495 118.700 -0.020 0.000 2.294 6 N HA 0.321 5.061 4.740 0.000 0.000 0.263 6 N C -0.619 174.937 175.510 0.077 0.000 1.281 6 N CA 0.522 53.640 53.050 0.113 0.000 0.846 6 N CB 0.182 38.715 38.487 0.076 0.000 1.061 6 N HN 0.455 nan 8.380 nan 0.000 0.478 7 S N 2.021 117.812 115.700 0.152 0.000 2.556 7 S HA 0.612 5.082 4.470 0.000 0.000 0.280 7 S C -1.496 173.126 174.600 0.035 0.000 1.141 7 S CA -0.790 57.476 58.200 0.110 0.000 0.883 7 S CB 0.510 63.804 63.200 0.156 0.000 1.103 7 S HN 0.362 nan 8.310 nan 0.000 0.453 8 I N 3.451 123.952 120.570 -0.114 0.000 2.499 8 I HA 0.718 4.888 4.170 0.000 0.000 0.288 8 I C 0.538 176.379 176.117 -0.459 0.000 1.048 8 I CA -0.280 60.810 61.300 -0.349 0.000 1.062 8 I CB 1.961 39.859 38.000 -0.170 0.000 1.238 8 I HN 0.837 nan 8.210 nan 0.000 0.426 9 G N 4.660 112.906 108.800 -0.923 0.000 2.731 9 G HA2 0.284 4.244 3.960 0.000 0.000 0.309 9 G HA3 0.284 4.244 3.960 0.000 0.000 0.309 9 G C -1.944 172.817 174.900 -0.231 0.000 1.273 9 G CA -0.431 44.457 45.100 -0.354 0.000 0.798 9 G HN 0.435 nan 8.290 nan 0.000 0.509 10 N N -0.027 118.747 118.700 0.123 0.000 2.314 10 N HA 0.363 5.103 4.740 0.000 0.000 0.294 10 N C -1.793 173.943 175.510 0.376 0.000 1.029 10 N CA -0.399 52.780 53.050 0.215 0.000 0.845 10 N CB 1.731 40.263 38.487 0.076 0.000 1.321 10 N HN 0.606 nan 8.380 nan 0.000 0.481 11 H N 3.238 122.497 119.070 0.316 0.000 2.924 11 H HA 0.150 4.706 4.556 0.000 0.000 0.333 11 H C -0.855 174.598 175.328 0.207 0.000 0.979 11 H CA -0.046 56.133 56.048 0.218 0.000 1.326 11 H CB 0.815 30.658 29.762 0.135 0.000 1.600 11 H HN 0.697 nan 8.280 nan 0.000 0.520 12 D N 3.853 124.017 120.400 -0.392 0.000 2.772 12 D HA -0.170 4.470 4.640 0.000 0.000 0.233 12 D C 1.208 177.564 176.300 0.092 0.000 1.143 12 D CA 2.306 56.188 54.000 -0.196 0.000 0.700 12 D CB -1.282 39.359 40.800 -0.264 0.000 1.076 12 D HN 1.171 nan 8.370 nan 0.000 0.430 13 G N -1.783 107.071 108.800 0.090 0.000 2.241 13 G HA2 -0.342 3.618 3.960 0.000 0.000 0.244 13 G HA3 -0.342 3.618 3.960 0.000 0.000 0.244 13 G C 0.126 175.019 174.900 -0.011 0.000 0.998 13 G CA 0.289 45.426 45.100 0.061 0.000 0.621 13 G HN 0.439 nan 8.290 nan 0.000 0.519 14 Y N 1.746 122.089 120.300 0.072 0.000 2.387 14 Y HA 0.534 5.085 4.550 0.001 0.000 0.336 14 Y C 0.091 176.060 175.900 0.115 0.000 1.067 14 Y CA -1.001 57.155 58.100 0.094 0.000 1.114 14 Y CB 1.243 39.791 38.460 0.147 0.000 1.208 14 Y HN 0.007 nan 8.280 nan 0.000 0.458 15 D N 3.283 123.760 120.400 0.128 0.000 2.336 15 D HA 0.054 4.694 4.640 0.000 0.000 0.249 15 D C -0.739 175.617 176.300 0.094 0.000 1.213 15 D CA 0.241 54.264 54.000 0.038 0.000 0.870 15 D CB 0.256 40.993 40.800 -0.105 0.000 1.076 15 D HN 0.456 nan 8.370 nan 0.000 0.483 16 Y N 0.009 120.358 120.300 0.083 0.000 2.496 16 Y HA 0.643 5.194 4.550 0.001 0.000 0.331 16 Y C -0.421 175.502 175.900 0.039 0.000 1.140 16 Y CA -1.278 56.851 58.100 0.048 0.000 1.166 16 Y CB 1.338 39.826 38.460 0.048 0.000 1.249 16 Y HN 0.216 nan 8.280 nan 0.000 0.479 17 E N 3.141 123.398 120.200 0.095 0.000 2.304 17 E HA 0.380 4.730 4.350 0.000 0.000 0.277 17 E C -2.462 174.280 176.600 0.237 0.000 0.898 17 E CA -0.788 55.640 56.400 0.047 0.000 0.764 17 E CB 1.560 31.270 29.700 0.016 0.000 1.216 17 E HN 0.649 nan 8.360 nan 0.000 0.419 18 F N 5.312 125.339 119.950 0.129 0.000 2.436 18 F HA 0.688 5.215 4.527 -0.000 0.000 0.340 18 F C -1.705 174.121 175.800 0.045 0.000 1.113 18 F CA -0.661 57.364 58.000 0.041 0.000 1.022 18 F CB 0.968 40.018 39.000 0.083 0.000 1.128 18 F HN 0.557 nan 8.300 nan 0.000 0.466 19 W N 8.824 129.999 121.300 -0.208 0.000 3.042 19 W HA 0.526 5.187 4.660 0.002 0.000 0.337 19 W C -1.845 174.508 176.519 -0.276 0.000 1.086 19 W CA -0.874 56.404 57.345 -0.111 0.000 1.236 19 W CB 1.434 30.836 29.460 -0.096 0.000 1.381 19 W HN 0.623 nan 8.180 nan 0.000 0.472 20 K N 3.551 123.306 120.400 -1.075 0.000 2.512 20 K HA 0.619 4.939 4.320 0.000 0.000 0.263 20 K C -0.834 174.937 176.600 -1.382 0.000 0.966 20 K CA -0.878 54.801 56.287 -1.013 0.000 0.851 20 K CB 2.309 34.502 32.500 -0.512 0.000 1.395 20 K HN 0.344 nan 8.250 nan 0.000 0.440 21 D N 0.332 120.174 120.400 -0.929 0.000 2.469 21 D HA 0.115 4.756 4.640 0.000 0.000 0.278 21 D C -0.071 176.063 176.300 -0.277 0.000 1.231 21 D CA -0.546 53.140 54.000 -0.524 0.000 1.075 21 D CB 0.011 40.712 40.800 -0.166 0.000 1.121 21 D HN 0.604 nan 8.370 nan 0.000 0.571 22 S N -2.261 113.355 115.700 -0.140 0.000 2.592 22 S HA 0.543 5.014 4.470 0.000 0.000 0.271 22 S C 0.657 175.216 174.600 -0.068 0.000 1.326 22 S CA -0.086 58.060 58.200 -0.090 0.000 1.024 22 S CB 0.220 63.390 63.200 -0.050 0.000 0.921 22 S HN 1.405 nan 8.310 nan 0.000 0.527 23 G N 0.136 108.908 108.800 -0.047 0.000 2.906 23 G HA2 0.485 4.446 3.960 0.000 0.000 0.686 23 G HA3 0.485 4.446 3.960 0.000 0.000 0.686 23 G C 0.341 175.235 174.900 -0.011 0.000 1.170 23 G CA -0.258 44.825 45.100 -0.029 0.000 0.775 23 G HN 2.485 nan 8.290 nan 0.000 0.630 24 G N 0.278 109.084 108.800 0.010 0.000 2.697 24 G HA2 0.429 4.390 3.960 0.000 0.000 0.240 24 G HA3 0.429 4.390 3.960 0.000 0.000 0.240 24 G C 0.408 175.346 174.900 0.063 0.000 1.346 24 G CA 0.861 45.985 45.100 0.039 0.000 0.887 24 G HN 2.907 nan 8.290 nan 0.000 0.569 25 S N -1.705 114.061 115.700 0.111 0.000 2.638 25 S HA 0.974 5.444 4.470 0.000 0.000 0.274 25 S C -0.075 174.679 174.600 0.257 0.000 1.157 25 S CA 0.371 58.664 58.200 0.156 0.000 0.826 25 S CB 1.823 65.098 63.200 0.125 0.000 1.139 25 S HN 2.601 nan 8.310 nan 0.000 0.474 26 G N -0.343 108.682 108.800 0.375 0.000 2.690 26 G HA2 0.672 4.632 3.960 0.000 0.000 0.293 26 G HA3 0.672 4.632 3.960 0.000 0.000 0.293 26 G C -1.639 173.652 174.900 0.651 0.000 1.399 26 G CA -0.697 44.732 45.100 0.547 0.000 0.890 26 G HN 0.802 nan 8.290 nan 0.000 0.485 27 T N 0.856 115.793 114.554 0.640 0.000 2.921 27 T HA 0.583 4.933 4.350 0.000 0.000 0.297 27 T C -0.521 174.487 174.700 0.513 0.000 1.013 27 T CA -0.383 62.020 62.100 0.506 0.000 0.990 27 T CB 1.601 70.611 68.868 0.237 0.000 1.023 27 T HN 0.618 nan 8.240 nan 0.000 0.447 28 M N 4.337 124.268 119.600 0.550 0.000 2.321 28 M HA 0.644 5.124 4.480 0.000 0.000 0.315 28 M C -1.820 174.587 176.300 0.178 0.000 1.052 28 M CA -0.832 54.706 55.300 0.398 0.000 0.936 28 M CB 0.986 34.012 32.600 0.710 0.000 1.639 28 M HN 0.572 nan 8.290 nan 0.000 0.433 29 I N 6.173 126.816 120.570 0.122 0.000 2.389 29 I HA 0.299 4.469 4.170 0.000 0.000 0.288 29 I C -0.865 175.254 176.117 0.004 0.000 0.999 29 I CA -0.789 60.531 61.300 0.032 0.000 1.129 29 I CB 1.667 39.690 38.000 0.040 0.000 1.288 29 I HN 0.666 nan 8.210 nan 0.000 0.444 30 L N 6.898 128.018 121.223 -0.172 0.000 2.342 30 L HA 0.298 4.638 4.340 0.000 0.000 0.285 30 L C 0.040 176.808 176.870 -0.170 0.000 1.095 30 L CA 0.037 54.680 54.840 -0.328 0.000 0.843 30 L CB -0.513 40.987 42.059 -0.932 0.000 1.201 30 L HN 0.656 nan 8.230 nan 0.000 0.445 31 N N 0.151 118.873 118.700 0.036 0.000 2.604 31 N HA 0.290 5.030 4.740 0.000 0.000 0.297 31 N C -0.429 175.188 175.510 0.177 0.000 1.266 31 N CA -0.924 52.191 53.050 0.110 0.000 0.961 31 N CB 0.494 39.015 38.487 0.057 0.000 1.166 31 N HN 0.586 nan 8.380 nan 0.000 0.601 32 H N -0.846 118.321 119.070 0.162 0.000 3.001 32 H HA 0.303 4.860 4.556 0.000 0.000 0.334 32 H C 1.163 176.533 175.328 0.071 0.000 1.034 32 H CA 0.129 56.248 56.048 0.118 0.000 1.420 32 H CB -0.238 29.568 29.762 0.073 0.000 1.405 32 H HN 0.738 nan 8.280 nan 0.000 0.593 33 G N 2.349 111.214 108.800 0.109 0.000 2.611 33 G HA2 -0.361 3.599 3.960 0.000 0.000 0.301 33 G HA3 -0.361 3.599 3.960 0.000 0.000 0.301 33 G C 1.224 175.893 174.900 -0.385 0.000 1.233 33 G CA 0.479 45.575 45.100 -0.007 0.000 0.993 33 G HN 1.417 nan 8.290 nan 0.000 0.553 34 G N 0.438 108.720 108.800 -0.863 0.000 2.920 34 G HA2 0.437 4.397 3.960 0.000 0.000 0.208 34 G HA3 0.437 4.397 3.960 0.000 0.000 0.208 34 G C 0.965 175.707 174.900 -0.264 0.000 1.159 34 G CA 1.865 46.381 45.100 -0.972 0.000 0.784 34 G HN 1.720 nan 8.290 nan 0.000 0.535 35 T N -0.812 113.574 114.554 -0.279 0.000 2.913 35 T HA 0.663 5.013 4.350 0.000 0.000 0.287 35 T C -0.424 174.304 174.700 0.047 0.000 1.008 35 T CA -0.716 61.252 62.100 -0.221 0.000 1.067 35 T CB 1.470 70.072 68.868 -0.445 0.000 0.996 35 T HN 0.678 nan 8.240 nan 0.000 0.513 36 F N -1.315 118.593 119.950 -0.071 0.000 2.799 36 F HA 0.668 5.195 4.527 0.001 0.000 0.316 36 F C -0.937 174.855 175.800 -0.013 0.000 1.155 36 F CA -1.020 56.960 58.000 -0.034 0.000 0.916 36 F CB 0.737 39.737 39.000 0.001 0.000 1.294 36 F HN 0.858 nan 8.300 nan 0.000 0.447 37 S N 1.410 117.229 115.700 0.199 0.000 2.600 37 S HA 1.004 5.474 4.470 0.000 0.000 0.300 37 S C -1.013 173.653 174.600 0.111 0.000 1.087 37 S CA -0.234 58.013 58.200 0.078 0.000 0.965 37 S CB 1.762 64.986 63.200 0.039 0.000 1.089 37 S HN 1.918 nan 8.310 nan 0.000 0.496 38 A N 1.161 123.950 122.820 -0.051 0.000 2.515 38 A HA 0.818 5.138 4.320 0.000 0.000 0.298 38 A C -1.218 176.291 177.584 -0.125 0.000 1.059 38 A CA -0.608 51.171 52.037 -0.431 0.000 0.698 38 A CB 2.002 20.303 19.000 -1.164 0.000 1.289 38 A HN 0.795 nan 8.150 nan 0.000 0.404 39 Q N 1.126 120.905 119.800 -0.034 0.000 2.315 39 Q HA 0.577 4.917 4.340 0.000 0.000 0.273 39 Q C -2.173 174.068 176.000 0.402 0.000 1.053 39 Q CA -0.393 55.475 55.803 0.108 0.000 0.817 39 Q CB 2.099 30.855 28.738 0.031 0.000 1.326 39 Q HN 0.981 nan 8.270 nan 0.000 0.423 40 W N 2.872 124.237 121.300 0.109 0.000 3.031 40 W HA 0.685 5.346 4.660 0.002 0.000 0.337 40 W C -1.472 175.097 176.519 0.084 0.000 1.187 40 W CA -0.762 56.686 57.345 0.171 0.000 1.166 40 W CB 1.188 30.800 29.460 0.254 0.000 1.437 40 W HN 0.543 nan 8.180 nan 0.000 0.551 41 N N 2.610 121.448 118.700 0.231 0.000 2.519 41 N HA 0.135 4.875 4.740 0.000 0.000 0.291 41 N C -0.643 174.930 175.510 0.106 0.000 1.107 41 N CA -0.341 52.752 53.050 0.072 0.000 0.904 41 N CB 0.942 39.450 38.487 0.034 0.000 1.500 41 N HN 0.791 nan 8.380 nan 0.000 0.510 42 N N 0.752 119.500 118.700 0.080 0.000 2.727 42 N HA -0.158 4.582 4.740 0.000 0.000 0.249 42 N C 0.075 175.619 175.510 0.057 0.000 1.048 42 N CA 1.103 54.184 53.050 0.051 0.000 0.714 42 N CB -1.615 36.884 38.487 0.019 0.000 0.959 42 N HN 0.510 nan 8.380 nan 0.000 0.544 43 V N -2.980 117.002 119.914 0.113 0.000 3.134 43 V HA 0.441 4.561 4.120 0.000 0.000 0.313 43 V C 1.501 177.571 176.094 -0.041 0.000 1.069 43 V CA -0.267 62.060 62.300 0.046 0.000 1.048 43 V CB 1.718 33.586 31.823 0.076 0.000 1.119 43 V HN 0.151 nan 8.190 nan 0.000 0.461 44 N N 1.264 119.915 118.700 -0.081 0.000 2.240 44 N HA 0.074 4.814 4.740 0.000 0.000 0.187 44 N C 0.393 175.821 175.510 -0.136 0.000 1.042 44 N CA 1.131 54.090 53.050 -0.152 0.000 0.861 44 N CB 0.094 38.526 38.487 -0.092 0.000 1.026 44 N HN 0.954 nan 8.380 nan 0.000 0.441 45 N N -0.508 118.186 118.700 -0.009 0.000 2.454 45 N HA 0.368 5.108 4.740 0.000 0.000 0.291 45 N C -2.068 173.430 175.510 -0.019 0.000 1.079 45 N CA -0.438 52.699 53.050 0.144 0.000 0.893 45 N CB 1.457 40.191 38.487 0.412 0.000 1.512 45 N HN 0.133 nan 8.380 nan 0.000 0.497 46 I N 3.277 123.770 120.570 -0.130 0.000 2.686 46 I HA 0.523 4.694 4.170 0.000 0.000 0.295 46 I C -1.886 173.973 176.117 -0.429 0.000 1.114 46 I CA -0.706 60.362 61.300 -0.388 0.000 1.038 46 I CB 1.654 39.313 38.000 -0.568 0.000 1.238 46 I HN 0.406 nan 8.210 nan 0.000 0.420 47 L N 7.258 128.163 121.223 -0.531 0.000 2.410 47 L HA 0.568 4.908 4.340 0.000 0.000 0.270 47 L C -1.429 175.080 176.870 -0.602 0.000 0.983 47 L CA -0.055 54.533 54.840 -0.421 0.000 0.822 47 L CB 1.851 43.779 42.059 -0.219 0.000 1.285 47 L HN 0.341 nan 8.230 nan 0.000 0.409 48 F N 2.686 122.522 119.950 -0.191 0.000 2.529 48 F HA 0.842 5.370 4.527 0.001 0.000 0.320 48 F C 0.035 175.665 175.800 -0.284 0.000 1.118 48 F CA -0.720 57.150 58.000 -0.217 0.000 0.915 48 F CB 1.826 40.760 39.000 -0.110 0.000 1.161 48 F HN 0.407 nan 8.300 nan 0.000 0.445 49 R N 1.257 121.597 120.500 -0.267 0.000 2.663 49 R HA 0.642 4.983 4.340 0.000 0.000 0.267 49 R C -2.066 174.111 176.300 -0.205 0.000 1.038 49 R CA -1.189 54.785 56.100 -0.210 0.000 0.886 49 R CB 2.341 32.668 30.300 0.046 0.000 1.249 49 R HN 0.636 nan 8.270 nan 0.000 0.463 50 K N 0.480 120.904 120.400 0.040 0.000 2.507 50 K HA 0.595 4.915 4.320 0.000 0.000 0.251 50 K C -0.928 175.884 176.600 0.354 0.000 0.943 50 K CA -0.420 56.008 56.287 0.234 0.000 0.794 50 K CB 2.334 35.013 32.500 0.298 0.000 1.188 50 K HN 0.916 nan 8.250 nan 0.000 0.428 51 G N 1.890 110.904 108.800 0.357 0.000 2.704 51 G HA2 0.233 4.193 3.960 0.000 0.000 0.118 51 G HA3 0.233 4.193 3.960 0.000 0.000 0.118 51 G C -1.749 173.180 174.900 0.049 0.000 1.197 51 G CA -0.314 44.968 45.100 0.303 0.000 1.152 51 G HN 0.311 nan 8.290 nan 0.000 0.571 52 K N 0.992 121.343 120.400 -0.082 0.000 2.443 52 K HA 0.615 4.935 4.320 0.000 0.000 0.252 52 K C -0.941 175.348 176.600 -0.519 0.000 0.933 52 K CA -0.589 55.486 56.287 -0.354 0.000 0.792 52 K CB 1.677 33.895 32.500 -0.470 0.000 1.185 52 K HN 0.345 nan 8.250 nan 0.000 0.425 53 K N 3.439 123.518 120.400 -0.536 0.000 2.130 53 K HA 0.433 4.753 4.320 0.000 0.000 0.268 53 K C -0.768 175.418 176.600 -0.690 0.000 0.983 53 K CA -0.572 55.388 56.287 -0.545 0.000 0.893 53 K CB 0.720 32.944 32.500 -0.460 0.000 1.066 53 K HN 0.385 nan 8.250 nan 0.000 0.450 54 F N 0.738 120.552 119.950 -0.227 0.000 2.618 54 F HA 0.182 4.709 4.527 -0.000 0.000 0.332 54 F C 1.210 176.917 175.800 -0.156 0.000 1.061 54 F CA -1.006 56.916 58.000 -0.131 0.000 0.974 54 F CB 0.875 39.846 39.000 -0.049 0.000 1.310 54 F HN 0.510 nan 8.300 nan 0.000 0.491 55 N N 0.164 118.944 118.700 0.134 0.000 2.327 55 N HA 0.030 4.770 4.740 0.000 0.000 0.231 55 N C -0.552 174.996 175.510 0.063 0.000 1.130 55 N CA 0.035 53.109 53.050 0.041 0.000 0.845 55 N CB -0.539 37.961 38.487 0.021 0.000 1.073 55 N HN 0.765 nan 8.380 nan 0.000 0.496 56 E N -1.867 118.395 120.200 0.103 0.000 2.694 56 E HA -0.208 4.142 4.350 0.000 0.000 0.272 56 E C -0.260 176.366 176.600 0.044 0.000 1.040 56 E CA 1.098 57.552 56.400 0.090 0.000 0.809 56 E CB -2.120 27.642 29.700 0.102 0.000 1.389 56 E HN 0.768 nan 8.360 nan 0.000 0.413 57 T N -4.134 110.437 114.554 0.028 0.000 2.958 57 T HA 0.097 4.447 4.350 0.000 0.000 0.256 57 T C 0.556 175.244 174.700 -0.020 0.000 0.983 57 T CA -0.191 61.912 62.100 0.005 0.000 0.924 57 T CB 0.447 69.321 68.868 0.010 0.000 1.136 57 T HN 0.104 nan 8.240 nan 0.000 0.506 58 Q N 2.827 122.600 119.800 -0.045 0.000 2.316 58 Q HA 0.492 4.832 4.340 0.000 0.000 0.264 58 Q C -0.273 175.653 176.000 -0.124 0.000 0.987 58 Q CA -0.776 54.974 55.803 -0.089 0.000 0.852 58 Q CB 1.984 30.655 28.738 -0.111 0.000 1.287 58 Q HN 0.491 nan 8.270 nan 0.000 0.448 59 T N -1.992 112.487 114.554 -0.125 0.000 2.734 59 T HA -0.078 4.272 4.350 0.000 0.000 0.314 59 T C 1.092 175.675 174.700 -0.196 0.000 1.057 59 T CA 0.328 62.333 62.100 -0.159 0.000 1.047 59 T CB 0.376 69.120 68.868 -0.207 0.000 0.991 59 T HN 0.857 nan 8.240 nan 0.000 0.540 60 H N 0.446 119.417 119.070 -0.165 0.000 2.387 60 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 60 H C 1.994 177.291 175.328 -0.052 0.000 1.090 60 H CA 1.787 57.765 56.048 -0.117 0.000 1.332 60 H CB -0.621 29.094 29.762 -0.079 0.000 1.386 60 H HN 0.620 nan 8.280 nan 0.000 0.516 61 Q N 0.725 120.117 119.800 -0.681 0.000 2.061 61 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 61 Q C 2.467 178.365 176.000 -0.170 0.000 0.984 61 Q CA 2.103 57.687 55.803 -0.365 0.000 0.846 61 Q CB -0.166 28.352 28.738 -0.368 0.000 0.902 61 Q HN 0.699 nan 8.270 nan 0.000 0.421 62 Q N -0.466 119.234 119.800 -0.167 0.000 2.119 62 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 62 Q C 2.131 178.082 176.000 -0.082 0.000 0.972 62 Q CA 1.264 57.005 55.803 -0.104 0.000 0.847 62 Q CB -0.037 28.642 28.738 -0.097 0.000 0.903 62 Q HN 0.208 nan 8.270 nan 0.000 0.433 63 V N -0.210 119.637 119.914 -0.112 0.000 2.343 63 V HA -0.095 4.025 4.120 0.000 0.000 0.247 63 V C 1.087 177.172 176.094 -0.014 0.000 1.051 63 V CA 1.640 63.884 62.300 -0.094 0.000 1.036 63 V CB -0.594 31.084 31.823 -0.241 0.000 0.654 63 V HN 0.644 nan 8.190 nan 0.000 0.451 64 G N -0.531 108.269 108.800 -0.000 0.000 2.408 64 G HA2 -0.149 3.812 3.960 0.000 0.000 0.682 64 G HA3 -0.149 3.812 3.960 0.000 0.000 0.682 64 G C -0.608 174.326 174.900 0.056 0.000 1.303 64 G CA -0.240 44.875 45.100 0.025 0.000 0.966 64 G HN 0.440 nan 8.290 nan 0.000 0.560 65 N N 0.003 118.727 118.700 0.039 0.000 2.411 65 N HA 0.380 5.121 4.740 0.000 0.000 0.265 65 N C 0.436 175.963 175.510 0.028 0.000 1.266 65 N CA 0.748 53.813 53.050 0.026 0.000 0.889 65 N CB -0.041 38.451 38.487 0.008 0.000 1.069 65 N HN 0.526 nan 8.380 nan 0.000 0.476 66 M N 2.019 121.618 119.600 -0.001 0.000 2.268 66 M HA 0.311 4.791 4.480 0.000 0.000 0.344 66 M C -0.471 175.804 176.300 -0.041 0.000 1.106 66 M CA -0.562 54.743 55.300 0.008 0.000 1.010 66 M CB 1.765 34.383 32.600 0.031 0.000 1.649 66 M HN 0.441 nan 8.290 nan 0.000 0.443 67 S N 3.812 119.519 115.700 0.012 0.000 2.546 67 S HA 0.730 5.201 4.470 0.000 0.000 0.272 67 S C -1.431 173.210 174.600 0.067 0.000 1.140 67 S CA -0.691 57.518 58.200 0.014 0.000 0.920 67 S CB 1.156 64.365 63.200 0.015 0.000 1.083 67 S HN 0.680 nan 8.310 nan 0.000 0.476 68 I N 4.211 124.832 120.570 0.085 0.000 2.447 68 I HA 0.366 4.536 4.170 0.000 0.000 0.287 68 I C -0.380 175.845 176.117 0.180 0.000 1.023 68 I CA -0.819 60.565 61.300 0.141 0.000 1.083 68 I CB 1.921 40.006 38.000 0.142 0.000 1.245 68 I HN 0.566 nan 8.210 nan 0.000 0.434 69 N N 7.002 125.795 118.700 0.156 0.000 2.419 69 N HA 0.289 5.029 4.740 0.000 0.000 0.264 69 N C -1.347 174.246 175.510 0.138 0.000 1.031 69 N CA 0.036 53.157 53.050 0.119 0.000 0.951 69 N CB 1.039 39.569 38.487 0.073 0.000 1.101 69 N HN 0.483 nan 8.380 nan 0.000 0.488 70 Y N 0.176 120.461 120.300 -0.025 0.000 2.677 70 Y HA 0.811 5.362 4.550 0.001 0.000 0.334 70 Y C -0.570 175.228 175.900 -0.170 0.000 1.154 70 Y CA -1.319 56.720 58.100 -0.101 0.000 1.070 70 Y CB 1.026 39.433 38.460 -0.088 0.000 1.294 70 Y HN 0.367 nan 8.280 nan 0.000 0.475 71 G N 0.268 108.790 108.800 -0.463 0.000 2.734 71 G HA2 0.718 4.678 3.960 0.000 0.000 0.293 71 G HA3 0.718 4.678 3.960 0.000 0.000 0.293 71 G C -2.152 172.124 174.900 -1.040 0.000 1.422 71 G CA -0.366 44.259 45.100 -0.792 0.000 1.177 71 G HN 1.232 nan 8.290 nan 0.000 0.565 72 A N 1.965 124.511 122.820 -0.457 0.000 2.422 72 A HA 0.738 5.058 4.320 0.000 0.000 0.302 72 A C -0.802 176.917 177.584 0.226 0.000 1.041 72 A CA -0.861 51.090 52.037 -0.143 0.000 0.708 72 A CB 1.930 20.949 19.000 0.031 0.000 1.257 72 A HN 0.647 nan 8.150 nan 0.000 0.414 73 N N 1.754 120.646 118.700 0.320 0.000 2.558 73 N HA 0.317 5.057 4.740 0.000 0.000 0.233 73 N C -1.689 173.984 175.510 0.271 0.000 1.038 73 N CA -0.299 52.925 53.050 0.290 0.000 0.934 73 N CB -0.002 38.622 38.487 0.228 0.000 1.175 73 N HN 0.437 nan 8.380 nan 0.000 0.512 74 F N 2.876 122.885 119.950 0.099 0.000 2.361 74 F HA 0.376 4.903 4.527 0.000 0.000 0.364 74 F C -0.197 175.654 175.800 0.085 0.000 1.120 74 F CA -0.608 57.456 58.000 0.108 0.000 1.102 74 F CB 0.960 40.034 39.000 0.124 0.000 1.183 74 F HN 0.413 nan 8.300 nan 0.000 0.476 75 Q N 8.175 127.824 119.800 -0.252 0.000 2.928 75 Q HA 0.246 4.587 4.340 0.000 0.000 0.353 75 Q C -2.482 173.276 176.000 -0.403 0.000 0.870 75 Q CA -1.995 53.625 55.803 -0.304 0.000 0.963 75 Q CB 1.063 29.707 28.738 -0.158 0.000 1.419 75 Q HN 0.427 nan 8.270 nan 0.000 0.396 76 P HA 0.014 nan 4.420 nan 0.000 0.269 76 P C -0.355 176.816 177.300 -0.215 0.000 1.209 76 P CA 0.120 63.030 63.100 -0.317 0.000 0.776 76 P CB 0.982 32.523 31.700 -0.265 0.000 0.876 77 N N -0.027 118.569 118.700 -0.174 0.000 2.214 77 N HA 0.311 5.051 4.740 0.000 0.000 0.214 77 N C 0.564 176.061 175.510 -0.020 0.000 1.132 77 N CA 0.099 53.078 53.050 -0.118 0.000 0.856 77 N CB 0.488 38.869 38.487 -0.176 0.000 1.020 77 N HN 0.671 nan 8.380 nan 0.000 0.509 78 G N -0.957 107.874 108.800 0.051 0.000 2.435 78 G HA2 0.060 4.020 3.960 0.000 0.000 0.228 78 G HA3 0.060 4.020 3.960 0.000 0.000 0.228 78 G C -1.486 173.529 174.900 0.191 0.000 1.198 78 G CA -0.910 44.256 45.100 0.109 0.000 0.948 78 G HN 0.090 nan 8.290 nan 0.000 0.487 79 N N 1.179 120.002 118.700 0.205 0.000 2.475 79 N HA 0.496 5.236 4.740 0.000 0.000 0.267 79 N C -0.180 175.419 175.510 0.149 0.000 1.169 79 N CA 0.803 53.993 53.050 0.234 0.000 0.947 79 N CB 0.914 39.532 38.487 0.218 0.000 1.061 79 N HN 0.922 nan 8.380 nan 0.000 0.466 80 A N 2.930 125.800 122.820 0.084 0.000 2.597 80 A HA 0.510 4.830 4.320 0.000 0.000 0.292 80 A C -2.126 175.533 177.584 0.125 0.000 1.057 80 A CA -0.651 51.386 52.037 0.002 0.000 0.674 80 A CB 0.849 20.095 19.000 0.410 0.000 1.278 80 A HN 0.545 nan 8.150 nan 0.000 0.416 81 Y N -0.134 120.465 120.300 0.499 0.000 2.425 81 Y HA 0.653 5.203 4.550 0.000 0.000 0.344 81 Y C -0.393 175.588 175.900 0.136 0.000 0.969 81 Y CA -1.275 57.060 58.100 0.391 0.000 1.052 81 Y CB 1.945 40.611 38.460 0.344 0.000 1.215 81 Y HN 0.604 nan 8.280 nan 0.000 0.451 82 L N 5.553 126.733 121.223 -0.070 0.000 2.264 82 L HA 0.782 5.122 4.340 0.000 0.000 0.287 82 L C -0.396 176.424 176.870 -0.084 0.000 1.039 82 L CA -0.451 54.192 54.840 -0.330 0.000 0.829 82 L CB -0.417 41.069 42.059 -0.956 0.000 1.211 82 L HN 0.910 nan 8.230 nan 0.000 0.427 83 C N 1.841 121.129 119.300 -0.021 0.000 3.336 83 C HA 0.772 5.232 4.460 0.000 0.000 0.339 83 C C -0.554 174.432 174.990 -0.006 0.000 1.468 83 C CA -1.081 57.960 59.018 0.038 0.000 1.287 83 C CB 1.245 29.125 27.740 0.234 0.000 1.682 83 C HN 0.433 nan 8.230 nan 0.000 0.451 84 V N 1.646 121.581 119.914 0.035 0.000 2.398 84 V HA 0.609 4.729 4.120 0.000 0.000 0.286 84 V C -0.740 175.437 176.094 0.139 0.000 1.026 84 V CA 0.018 62.364 62.300 0.078 0.000 0.868 84 V CB 1.034 32.899 31.823 0.071 0.000 0.982 84 V HN 0.913 nan 8.190 nan 0.000 0.443 85 Y N 3.814 124.042 120.300 -0.119 0.000 2.581 85 Y HA 0.910 5.461 4.550 0.001 0.000 0.345 85 Y C 0.086 175.612 175.900 -0.624 0.000 1.036 85 Y CA 0.119 57.923 58.100 -0.494 0.000 1.042 85 Y CB 2.364 40.497 38.460 -0.545 0.000 1.289 85 Y HN 0.809 nan 8.280 nan 0.000 0.471 86 G N 1.140 108.708 108.800 -2.054 0.000 2.341 86 G HA2 0.341 4.302 3.960 0.000 0.000 0.299 86 G HA3 0.341 4.302 3.960 0.000 0.000 0.299 86 G C -2.589 171.293 174.900 -1.696 0.000 1.274 86 G CA -0.966 43.297 45.100 -1.395 0.000 0.853 86 G HN 0.631 nan 8.290 nan 0.000 0.493 87 W N -0.132 120.815 121.300 -0.588 0.000 3.033 87 W HA 0.676 5.335 4.660 -0.002 0.000 0.336 87 W C 0.252 176.759 176.519 -0.021 0.000 1.173 87 W CA -0.117 57.009 57.345 -0.364 0.000 1.185 87 W CB 2.355 31.566 29.460 -0.416 0.000 1.425 87 W HN 0.774 nan 8.180 nan 0.000 0.536 88 T N -1.075 113.569 114.554 0.149 0.000 2.930 88 T HA 0.834 5.184 4.350 0.000 0.000 0.290 88 T C -0.811 173.935 174.700 0.076 0.000 1.052 88 T CA -0.870 61.296 62.100 0.110 0.000 1.017 88 T CB 1.361 70.237 68.868 0.013 0.000 1.137 88 T HN 0.772 nan 8.240 nan 0.000 0.511 89 V N -1.702 118.244 119.914 0.055 0.000 2.823 89 V HA 0.649 4.770 4.120 0.000 0.000 0.312 89 V C -1.109 174.992 176.094 0.011 0.000 1.072 89 V CA -1.018 61.290 62.300 0.013 0.000 0.937 89 V CB 1.280 33.100 31.823 -0.004 0.000 1.013 89 V HN 1.039 nan 8.190 nan 0.000 0.430 90 D N 1.566 121.968 120.400 0.003 0.000 2.956 90 D HA -0.097 4.544 4.640 0.000 0.000 0.240 90 D C -2.304 174.003 176.300 0.012 0.000 1.141 90 D CA 0.934 54.938 54.000 0.007 0.000 0.820 90 D CB -0.822 39.981 40.800 0.004 0.000 0.988 90 D HN 0.799 nan 8.370 nan 0.000 0.417 91 P HA 0.315 nan 4.420 nan 0.000 0.282 91 P C -0.052 177.251 177.300 0.004 0.000 1.259 91 P CA -0.980 62.130 63.100 0.018 0.000 0.826 91 P CB 1.095 32.814 31.700 0.033 0.000 1.064 92 L N 2.477 123.708 121.223 0.013 0.000 2.369 92 L HA 0.305 4.645 4.340 0.000 0.000 0.279 92 L C -0.811 176.058 176.870 -0.001 0.000 1.108 92 L CA 0.125 54.977 54.840 0.018 0.000 0.852 92 L CB -0.035 42.041 42.059 0.028 0.000 1.169 92 L HN 0.068 nan 8.230 nan 0.000 0.452 93 V N 4.951 124.804 119.914 -0.102 0.000 2.733 93 V HA 0.782 4.902 4.120 0.000 0.000 0.306 93 V C -0.213 175.449 176.094 -0.720 0.000 1.084 93 V CA -0.447 61.630 62.300 -0.372 0.000 0.905 93 V CB 1.714 33.210 31.823 -0.545 0.000 1.010 93 V HN 0.944 nan 8.190 nan 0.000 0.424 94 A N 4.391 126.585 122.820 -1.043 0.000 2.312 94 A HA 0.977 5.297 4.320 0.000 0.000 0.326 94 A C -1.103 175.834 177.584 -1.079 0.000 1.172 94 A CA -0.398 50.575 52.037 -1.772 0.000 0.821 94 A CB 1.027 18.865 19.000 -1.937 0.000 1.166 94 A HN 1.255 nan 8.150 nan 0.000 0.493 95 Y N -1.017 118.625 120.300 -1.096 0.000 2.605 95 Y HA 0.833 5.382 4.550 -0.001 0.000 0.343 95 Y C -1.739 173.757 175.900 -0.674 0.000 1.036 95 Y CA -2.018 55.654 58.100 -0.714 0.000 1.065 95 Y CB 1.129 39.406 38.460 -0.306 0.000 1.288 95 Y HN 0.516 nan 8.280 nan 0.000 0.481 96 Y N 1.538 121.714 120.300 -0.205 0.000 2.401 96 Y HA 0.574 5.124 4.550 -0.000 0.000 0.330 96 Y C -1.113 174.867 175.900 0.134 0.000 1.071 96 Y CA -1.329 56.672 58.100 -0.165 0.000 1.049 96 Y CB 2.195 40.227 38.460 -0.713 0.000 1.239 96 Y HN 0.630 nan 8.280 nan 0.000 0.437 97 I N 4.500 125.239 120.570 0.281 0.000 2.428 97 I HA 0.341 4.511 4.170 0.000 0.000 0.279 97 I C -0.955 175.285 176.117 0.205 0.000 1.040 97 I CA -0.717 60.651 61.300 0.114 0.000 1.171 97 I CB 0.844 38.718 38.000 -0.209 0.000 1.312 97 I HN 0.274 nan 8.210 nan 0.000 0.470 98 V N 5.714 125.839 119.914 0.350 0.000 2.364 98 V HA 0.166 4.286 4.120 0.000 0.000 0.272 98 V C 0.359 176.713 176.094 0.434 0.000 1.036 98 V CA -0.127 62.393 62.300 0.366 0.000 0.880 98 V CB 1.366 33.398 31.823 0.348 0.000 0.991 98 V HN 0.602 nan 8.190 nan 0.000 0.460 99 D N 1.757 122.349 120.400 0.319 0.000 2.324 99 D HA 0.142 4.782 4.640 0.000 0.000 0.212 99 D C 0.881 177.317 176.300 0.226 0.000 0.984 99 D CA 0.852 55.027 54.000 0.292 0.000 0.885 99 D CB 0.829 41.783 40.800 0.256 0.000 0.996 99 D HN 0.545 nan 8.370 nan 0.000 0.505 100 S N -1.538 114.270 115.700 0.179 0.000 2.638 100 S HA 0.675 5.145 4.470 0.000 0.000 0.274 100 S C -1.972 172.862 174.600 0.390 0.000 1.157 100 S CA -0.905 57.317 58.200 0.036 0.000 0.826 100 S CB 0.803 63.936 63.200 -0.113 0.000 1.139 100 S HN 0.196 nan 8.310 nan 0.000 0.474 101 W N -0.031 121.540 121.300 0.453 0.000 2.923 101 W HA 0.780 5.440 4.660 0.001 0.000 0.373 101 W C 0.121 176.982 176.519 0.569 0.000 1.205 101 W CA -0.410 57.289 57.345 0.590 0.000 1.180 101 W CB 0.003 29.742 29.460 0.465 0.000 1.477 101 W HN 0.810 nan 8.180 nan 0.000 0.581 102 G N 0.388 109.605 108.800 0.696 0.000 3.199 102 G HA2 0.049 4.009 3.960 0.000 0.000 0.184 102 G HA3 0.049 4.009 3.960 0.000 0.000 0.184 102 G C 0.677 175.829 174.900 0.420 0.000 1.974 102 G CA 0.340 45.661 45.100 0.368 0.000 0.885 102 G HN 0.747 nan 8.290 nan 0.000 0.575 103 N N -1.117 117.827 118.700 0.406 0.000 2.422 103 N HA 0.010 4.750 4.740 0.000 0.000 0.181 103 N C -0.196 175.634 175.510 0.533 0.000 1.080 103 N CA 0.183 53.463 53.050 0.383 0.000 0.893 103 N CB 0.519 39.162 38.487 0.259 0.000 0.973 103 N HN 0.400 nan 8.380 nan 0.000 0.456 104 W N 1.994 123.521 121.300 0.377 0.000 2.715 104 W HA 0.412 5.071 4.660 -0.000 0.000 0.331 104 W C -0.693 175.820 176.519 -0.009 0.000 1.031 104 W CA -1.071 56.389 57.345 0.193 0.000 1.237 104 W CB 1.136 30.672 29.460 0.126 0.000 1.378 104 W HN -0.225 nan 8.180 nan 0.000 0.454 105 R N 7.870 127.874 120.500 -0.826 0.000 2.296 105 R HA 0.272 4.612 4.340 0.000 0.000 0.323 105 R C -2.052 173.231 176.300 -1.696 0.000 1.067 105 R CA -1.081 54.050 56.100 -1.615 0.000 0.946 105 R CB 0.679 30.145 30.300 -1.391 0.000 0.991 105 R HN 0.217 nan 8.270 nan 0.000 0.448 106 P HA 0.175 nan 4.420 nan 0.000 0.276 106 P C -2.537 173.864 177.300 -1.499 0.000 1.261 106 P CA -1.395 60.753 63.100 -1.587 0.000 0.800 106 P CB 1.269 32.221 31.700 -1.247 0.000 1.066 107 P HA 0.151 nan 4.420 nan 0.000 0.278 107 P C 0.650 177.430 177.300 -0.867 0.000 1.502 107 P CA 0.151 62.336 63.100 -1.525 0.000 1.114 107 P CB -0.043 30.206 31.700 -2.417 0.000 1.541 108 G N -0.116 108.169 108.800 -0.858 0.000 2.143 108 G HA2 -0.135 3.825 3.960 0.000 0.000 0.249 108 G HA3 -0.135 3.825 3.960 0.000 0.000 0.249 108 G C 0.342 175.060 174.900 -0.304 0.000 0.981 108 G CA 0.009 44.905 45.100 -0.340 0.000 0.665 108 G HN 0.739 nan 8.290 nan 0.000 0.528 109 A N -0.951 121.605 122.820 -0.440 0.000 2.352 109 A HA 0.918 5.238 4.320 0.000 0.000 0.299 109 A C 0.502 178.100 177.584 0.024 0.000 1.160 109 A CA 0.455 52.387 52.037 -0.174 0.000 0.933 109 A CB 0.730 19.640 19.000 -0.150 0.000 1.387 109 A HN 0.680 nan 8.150 nan 0.000 0.487 110 T N 2.680 117.290 114.554 0.092 0.000 2.817 110 T HA 0.500 4.850 4.350 0.000 0.000 0.293 110 T C -2.481 172.286 174.700 0.113 0.000 0.964 110 T CA -0.526 61.635 62.100 0.102 0.000 1.085 110 T CB 0.671 69.557 68.868 0.031 0.000 0.921 110 T HN 0.388 nan 8.240 nan 0.000 0.502 111 P HA 0.205 nan 4.420 nan 0.000 0.266 111 P C 0.296 177.479 177.300 -0.195 0.000 1.195 111 P CA -0.198 62.681 63.100 -0.370 0.000 0.768 111 P CB 0.730 32.200 31.700 -0.384 0.000 0.838 112 K N 0.767 121.038 120.400 -0.214 0.000 2.354 112 K HA 0.350 4.670 4.320 0.000 0.000 0.194 112 K C 0.955 177.499 176.600 -0.093 0.000 1.045 112 K CA 0.205 56.428 56.287 -0.108 0.000 1.026 112 K CB 0.500 32.953 32.500 -0.079 0.000 0.866 112 K HN 0.703 nan 8.250 nan 0.000 0.530 113 G N 0.181 108.907 108.800 -0.123 0.000 2.341 113 G HA2 0.228 4.189 3.960 0.000 0.000 0.299 113 G HA3 0.228 4.189 3.960 0.000 0.000 0.299 113 G C -1.430 173.430 174.900 -0.066 0.000 1.274 113 G CA -0.554 44.505 45.100 -0.069 0.000 0.853 113 G HN -0.006 nan 8.290 nan 0.000 0.493 114 T N -2.073 112.473 114.554 -0.012 0.000 2.900 114 T HA 0.745 5.095 4.350 0.000 0.000 0.303 114 T C -1.016 173.712 174.700 0.046 0.000 1.142 114 T CA -0.629 61.487 62.100 0.027 0.000 1.007 114 T CB 2.076 70.954 68.868 0.017 0.000 1.156 114 T HN 1.380 nan 8.240 nan 0.000 0.490 115 I N 1.191 121.818 120.570 0.096 0.000 2.569 115 I HA 0.505 4.676 4.170 0.000 0.000 0.290 115 I C -1.204 174.978 176.117 0.109 0.000 1.088 115 I CA -0.595 60.724 61.300 0.032 0.000 1.047 115 I CB 2.214 40.161 38.000 -0.089 0.000 1.237 115 I HN 0.801 nan 8.210 nan 0.000 0.421 116 T N 6.927 121.513 114.554 0.054 0.000 2.738 116 T HA 0.525 4.875 4.350 0.000 0.000 0.298 116 T C -0.640 174.083 174.700 0.039 0.000 0.962 116 T CA -0.256 61.893 62.100 0.082 0.000 0.972 116 T CB 0.896 69.789 68.868 0.041 0.000 0.928 116 T HN 0.424 nan 8.240 nan 0.000 0.474 117 V N 3.070 123.046 119.914 0.103 0.000 3.204 117 V HA 0.333 4.453 4.120 0.000 0.000 0.298 117 V C -1.261 174.914 176.094 0.134 0.000 1.328 117 V CA -0.865 61.449 62.300 0.023 0.000 1.035 117 V CB 2.193 33.911 31.823 -0.174 0.000 1.095 117 V HN 0.876 nan 8.190 nan 0.000 0.442 118 D N 3.622 124.070 120.400 0.080 0.000 2.701 118 D HA -0.188 4.452 4.640 0.000 0.000 0.235 118 D C 1.086 177.466 176.300 0.133 0.000 1.155 118 D CA 1.842 55.912 54.000 0.118 0.000 0.649 118 D CB -1.255 39.653 40.800 0.180 0.000 1.050 118 D HN 1.895 nan 8.370 nan 0.000 0.425 119 G N -1.614 107.242 108.800 0.093 0.000 2.184 119 G HA2 -0.176 3.785 3.960 0.000 0.000 0.264 119 G HA3 -0.176 3.785 3.960 0.000 0.000 0.264 119 G C 0.601 175.547 174.900 0.076 0.000 0.975 119 G CA 0.712 45.856 45.100 0.072 0.000 0.642 119 G HN 1.040 nan 8.290 nan 0.000 0.536 120 G N -1.967 106.902 108.800 0.114 0.000 3.015 120 G HA2 0.749 4.709 3.960 0.000 0.000 0.281 120 G HA3 0.749 4.709 3.960 0.000 0.000 0.281 120 G C -0.889 174.058 174.900 0.078 0.000 1.386 120 G CA 0.401 45.528 45.100 0.044 0.000 0.959 120 G HN 0.707 nan 8.290 nan 0.000 0.522 121 T N 0.177 114.722 114.554 -0.014 0.000 2.824 121 T HA 0.564 4.914 4.350 0.000 0.000 0.282 121 T C -1.613 173.088 174.700 0.000 0.000 0.993 121 T CA -0.049 62.092 62.100 0.067 0.000 0.967 121 T CB 1.149 70.042 68.868 0.042 0.000 0.960 121 T HN 0.308 nan 8.240 nan 0.000 0.441 122 Y N 0.998 121.368 120.300 0.117 0.000 2.393 122 Y HA 0.375 4.925 4.550 0.001 0.000 0.341 122 Y C 0.466 176.420 175.900 0.090 0.000 0.988 122 Y CA -1.144 57.051 58.100 0.159 0.000 1.078 122 Y CB 1.261 39.884 38.460 0.273 0.000 1.203 122 Y HN 0.541 nan 8.280 nan 0.000 0.453 123 D N 3.485 123.997 120.400 0.186 0.000 2.256 123 D HA 0.359 4.999 4.640 0.000 0.000 0.250 123 D C -0.464 175.758 176.300 -0.129 0.000 1.093 123 D CA 0.119 54.074 54.000 -0.076 0.000 0.882 123 D CB 1.724 42.404 40.800 -0.200 0.000 1.185 123 D HN 0.415 nan 8.370 nan 0.000 0.437 124 I N 2.513 122.912 120.570 -0.284 0.000 2.404 124 I HA 0.274 4.444 4.170 0.000 0.000 0.293 124 I C -0.780 175.127 176.117 -0.352 0.000 0.992 124 I CA -0.625 60.626 61.300 -0.081 0.000 1.149 124 I CB 0.836 38.903 38.000 0.112 0.000 1.315 124 I HN 0.237 nan 8.210 nan 0.000 0.446 125 Y N 3.337 123.694 120.300 0.096 0.000 2.609 125 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 125 Y C -0.352 175.600 175.900 0.086 0.000 1.058 125 Y CA -0.990 57.120 58.100 0.017 0.000 1.055 125 Y CB 1.767 40.148 38.460 -0.131 0.000 1.292 125 Y HN 0.431 nan 8.280 nan 0.000 0.476 126 E N 1.117 121.451 120.200 0.223 0.000 2.246 126 E HA 0.591 4.941 4.350 0.000 0.000 0.266 126 E C -1.418 175.298 176.600 0.193 0.000 0.880 126 E CA -0.629 55.915 56.400 0.240 0.000 0.762 126 E CB 1.582 31.348 29.700 0.110 0.000 1.180 126 E HN 0.759 nan 8.360 nan 0.000 0.416 127 T N 1.065 115.776 114.554 0.261 0.000 2.888 127 T HA 0.671 5.022 4.350 0.000 0.000 0.288 127 T C -0.961 173.777 174.700 0.063 0.000 1.063 127 T CA -0.924 61.242 62.100 0.109 0.000 1.010 127 T CB 1.423 70.315 68.868 0.041 0.000 1.214 127 T HN 0.326 nan 8.240 nan 0.000 0.533 128 L N 0.448 121.655 121.223 -0.026 0.000 2.410 128 L HA 0.686 5.026 4.340 0.000 0.000 0.270 128 L C -0.978 175.769 176.870 -0.205 0.000 0.983 128 L CA -0.673 54.100 54.840 -0.113 0.000 0.822 128 L CB 1.869 43.887 42.059 -0.068 0.000 1.285 128 L HN 0.601 nan 8.230 nan 0.000 0.409 129 R N 4.221 124.460 120.500 -0.435 0.000 2.295 129 R HA 0.602 4.943 4.340 0.000 0.000 0.324 129 R C -1.393 174.651 176.300 -0.427 0.000 0.968 129 R CA -0.670 55.098 56.100 -0.553 0.000 0.837 129 R CB 1.780 31.360 30.300 -1.200 0.000 1.133 129 R HN 0.467 nan 8.270 nan 0.000 0.450 130 V N 4.701 124.493 119.914 -0.203 0.000 2.347 130 V HA 0.156 4.276 4.120 0.000 0.000 0.280 130 V C 0.231 176.307 176.094 -0.031 0.000 1.021 130 V CA -0.965 61.277 62.300 -0.097 0.000 0.847 130 V CB 1.121 32.910 31.823 -0.056 0.000 0.990 130 V HN 0.778 nan 8.190 nan 0.000 0.444 131 N N 4.005 122.714 118.700 0.015 0.000 2.667 131 N HA -0.159 4.581 4.740 0.000 0.000 0.263 131 N C -0.119 175.443 175.510 0.087 0.000 1.038 131 N CA 0.816 53.901 53.050 0.059 0.000 0.749 131 N CB -0.360 38.152 38.487 0.042 0.000 0.892 131 N HN 0.711 nan 8.380 nan 0.000 0.546 132 Q N -0.772 119.117 119.800 0.149 0.000 2.445 132 Q HA 0.574 4.915 4.340 0.000 0.000 0.281 132 Q C -2.309 173.841 176.000 0.250 0.000 1.101 132 Q CA -1.681 54.237 55.803 0.192 0.000 0.833 132 Q CB 1.064 29.918 28.738 0.194 0.000 1.416 132 Q HN 0.036 nan 8.270 nan 0.000 0.451 133 P HA 0.040 nan 4.420 nan 0.000 0.267 133 P C -0.602 176.693 177.300 -0.008 0.000 1.200 133 P CA 0.417 63.569 63.100 0.087 0.000 0.772 133 P CB 0.714 32.468 31.700 0.091 0.000 0.855 134 S N 1.326 116.873 115.700 -0.255 0.000 2.727 134 S HA 0.337 4.807 4.470 0.000 0.000 0.278 134 S C 0.799 174.887 174.600 -0.853 0.000 1.186 134 S CA -0.728 57.107 58.200 -0.608 0.000 0.836 134 S CB 0.096 62.950 63.200 -0.577 0.000 1.186 134 S HN 0.350 nan 8.310 nan 0.000 0.499 135 I N -1.576 118.134 120.570 -1.433 0.000 3.176 135 I HA 0.358 4.528 4.170 0.000 0.000 0.275 135 I C 0.749 176.416 176.117 -0.751 0.000 1.298 135 I CA 0.489 61.075 61.300 -1.189 0.000 1.445 135 I CB -0.293 36.586 38.000 -1.868 0.000 1.075 135 I HN 0.232 nan 8.210 nan 0.000 0.482 136 K N 2.135 122.170 120.400 -0.608 0.000 2.618 136 K HA 0.461 4.781 4.320 0.000 0.000 0.207 136 K C 0.555 177.018 176.600 -0.228 0.000 1.058 136 K CA 0.389 56.466 56.287 -0.350 0.000 1.086 136 K CB 0.486 32.812 32.500 -0.291 0.000 0.827 136 K HN 0.527 nan 8.250 nan 0.000 0.481 137 G N 1.374 110.040 108.800 -0.223 0.000 2.660 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 137 G C -0.530 174.337 174.900 -0.056 0.000 1.345 137 G CA -0.953 44.083 45.100 -0.106 0.000 0.877 137 G HN 0.078 nan 8.290 nan 0.000 0.549 138 I N 1.811 122.384 120.570 0.006 0.000 2.581 138 I HA 0.463 4.633 4.170 0.000 0.000 0.285 138 I C 1.150 177.311 176.117 0.072 0.000 1.129 138 I CA 1.305 62.640 61.300 0.057 0.000 1.397 138 I CB -0.428 37.606 38.000 0.057 0.000 1.399 138 I HN 1.512 nan 8.210 nan 0.000 0.537 139 A N 5.536 128.446 122.820 0.150 0.000 2.557 139 A HA 0.805 5.125 4.320 0.000 0.000 0.292 139 A C -0.613 177.122 177.584 0.253 0.000 1.139 139 A CA -0.517 51.623 52.037 0.172 0.000 0.665 139 A CB 1.506 20.598 19.000 0.152 0.000 1.285 139 A HN 0.484 nan 8.150 nan 0.000 0.433 140 T N 1.321 116.001 114.554 0.209 0.000 2.812 140 T HA 0.718 5.068 4.350 0.000 0.000 0.282 140 T C -1.170 173.651 174.700 0.202 0.000 0.990 140 T CA 0.026 62.186 62.100 0.100 0.000 0.960 140 T CB 0.232 69.116 68.868 0.027 0.000 0.948 140 T HN 1.162 nan 8.240 nan 0.000 0.438 141 F N 0.115 120.071 119.950 0.011 0.000 2.693 141 F HA 0.716 5.242 4.527 -0.002 0.000 0.309 141 F C -1.027 174.743 175.800 -0.050 0.000 1.129 141 F CA -1.504 56.486 58.000 -0.017 0.000 0.948 141 F CB 1.003 40.011 39.000 0.013 0.000 1.315 141 F HN 0.012 nan 8.300 nan 0.000 0.447 142 K N 1.675 122.108 120.400 0.054 0.000 2.118 142 K HA 0.437 4.757 4.320 0.000 0.000 0.264 142 K C -0.982 175.556 176.600 -0.103 0.000 1.000 142 K CA -0.473 55.787 56.287 -0.045 0.000 0.929 142 K CB 1.481 33.981 32.500 -0.001 0.000 1.021 142 K HN 0.863 nan 8.250 nan 0.000 0.463 143 Q N 1.350 121.121 119.800 -0.048 0.000 2.342 143 Q HA 0.386 4.726 4.340 0.000 0.000 0.267 143 Q C -1.094 174.867 176.000 -0.065 0.000 1.038 143 Q CA -0.794 54.925 55.803 -0.141 0.000 0.832 143 Q CB 1.429 30.213 28.738 0.078 0.000 1.323 143 Q HN 0.290 nan 8.270 nan 0.000 0.448 144 Y N 0.400 120.418 120.300 -0.470 0.000 2.360 144 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 144 Y C -0.890 174.482 175.900 -0.880 0.000 1.039 144 Y CA -1.688 55.997 58.100 -0.692 0.000 1.109 144 Y CB 0.920 38.641 38.460 -1.232 0.000 1.201 144 Y HN 0.566 nan 8.280 nan 0.000 0.458 145 W N 0.595 121.731 121.300 -0.274 0.000 2.839 145 W HA 0.665 5.325 4.660 0.000 0.000 0.334 145 W C -0.652 176.015 176.519 0.247 0.000 1.064 145 W CA -0.545 56.827 57.345 0.045 0.000 1.236 145 W CB 2.192 31.709 29.460 0.095 0.000 1.405 145 W HN 0.229 nan 8.180 nan 0.000 0.478 146 S N 2.036 118.131 115.700 0.658 0.000 2.659 146 S HA 0.676 5.146 4.470 0.000 0.000 0.312 146 S C -1.108 173.865 174.600 0.622 0.000 1.114 146 S CA -0.642 57.934 58.200 0.627 0.000 1.063 146 S CB 1.074 64.543 63.200 0.449 0.000 0.996 146 S HN 0.199 nan 8.310 nan 0.000 0.478 147 V N 4.160 124.442 119.914 0.613 0.000 2.483 147 V HA 0.461 4.581 4.120 0.000 0.000 0.297 147 V C 0.347 176.613 176.094 0.287 0.000 1.027 147 V CA -0.965 61.590 62.300 0.425 0.000 0.855 147 V CB 1.575 33.484 31.823 0.143 0.000 0.995 147 V HN 0.760 nan 8.190 nan 0.000 0.424 148 R N 2.498 123.058 120.500 0.099 0.000 2.679 148 R HA 0.176 4.516 4.340 0.000 0.000 0.268 148 R C 1.267 177.588 176.300 0.035 0.000 1.044 148 R CA 0.114 55.991 56.100 -0.371 0.000 1.105 148 R CB 0.545 30.607 30.300 -0.396 0.000 0.989 148 R HN 0.615 nan 8.270 nan 0.000 0.447 149 R N 0.327 120.813 120.500 -0.023 0.000 2.153 149 R HA -0.020 4.320 4.340 0.000 0.000 0.218 149 R C 0.197 176.626 176.300 0.215 0.000 1.072 149 R CA 1.174 57.330 56.100 0.094 0.000 0.990 149 R CB 0.207 30.532 30.300 0.042 0.000 0.889 149 R HN 0.646 nan 8.270 nan 0.000 0.452 150 S N -0.085 115.699 115.700 0.141 0.000 2.548 150 S HA 0.382 4.852 4.470 0.000 0.000 0.286 150 S C -0.743 173.866 174.600 0.014 0.000 1.098 150 S CA -1.150 57.119 58.200 0.114 0.000 0.930 150 S CB 2.548 65.776 63.200 0.047 0.000 1.070 150 S HN -0.072 nan 8.310 nan 0.000 0.480 151 K N 1.501 121.791 120.400 -0.183 0.000 2.469 151 K HA 0.205 4.525 4.320 0.000 0.000 0.274 151 K C 0.318 176.862 176.600 -0.093 0.000 0.983 151 K CA 0.242 56.338 56.287 -0.318 0.000 0.974 151 K CB 0.268 32.486 32.500 -0.470 0.000 0.913 151 K HN 0.817 nan 8.250 nan 0.000 0.493 152 R N -0.808 119.680 120.500 -0.020 0.000 2.680 152 R HA 0.275 4.615 4.340 0.000 0.000 0.269 152 R C -0.522 175.840 176.300 0.104 0.000 1.026 152 R CA -0.873 55.252 56.100 0.042 0.000 0.889 152 R CB 1.131 31.468 30.300 0.062 0.000 1.241 152 R HN 0.585 nan 8.270 nan 0.000 0.463 153 T N -2.157 112.459 114.554 0.103 0.000 3.288 153 T HA 0.300 4.650 4.350 0.000 0.000 0.293 153 T C -0.309 174.417 174.700 0.042 0.000 1.008 153 T CA 0.165 62.364 62.100 0.166 0.000 0.929 153 T CB -0.289 68.680 68.868 0.167 0.000 1.152 153 T HN 0.784 nan 8.240 nan 0.000 0.517 154 S N -1.259 114.319 115.700 -0.203 0.000 2.578 154 S HA 0.845 5.315 4.470 0.000 0.000 0.272 154 S C -0.133 174.149 174.600 -0.531 0.000 1.145 154 S CA -0.254 57.557 58.200 -0.647 0.000 0.835 154 S CB 1.407 64.444 63.200 -0.270 0.000 1.104 154 S HN 1.566 nan 8.310 nan 0.000 0.458 155 G N 0.491 108.910 108.800 -0.634 0.000 2.293 155 G HA2 0.334 4.294 3.960 0.000 0.000 0.282 155 G HA3 0.334 4.294 3.960 0.000 0.000 0.282 155 G C -1.050 173.771 174.900 -0.131 0.000 1.299 155 G CA -0.250 44.702 45.100 -0.247 0.000 1.018 155 G HN 1.230 nan 8.290 nan 0.000 0.478 156 T N 0.776 115.355 114.554 0.041 0.000 2.794 156 T HA 0.639 4.989 4.350 0.000 0.000 0.280 156 T C 0.149 174.956 174.700 0.178 0.000 0.987 156 T CA -0.092 62.076 62.100 0.112 0.000 0.993 156 T CB 1.103 70.010 68.868 0.064 0.000 0.939 156 T HN 0.519 nan 8.240 nan 0.000 0.449 157 I N 2.690 123.378 120.570 0.195 0.000 2.328 157 I HA 0.200 4.371 4.170 0.000 0.000 0.287 157 I C 0.375 176.516 176.117 0.040 0.000 1.012 157 I CA -0.479 60.905 61.300 0.140 0.000 1.195 157 I CB 1.381 39.450 38.000 0.114 0.000 1.350 157 I HN 0.535 nan 8.210 nan 0.000 0.464 158 S N 5.451 121.153 115.700 0.005 0.000 3.919 158 S HA 0.065 4.535 4.470 0.000 0.000 0.245 158 S C 1.584 176.076 174.600 -0.180 0.000 1.344 158 S CA -0.478 57.670 58.200 -0.086 0.000 0.896 158 S CB 0.192 63.322 63.200 -0.117 0.000 1.557 158 S HN 0.478 nan 8.310 nan 0.000 0.468 159 V N 2.706 122.471 119.914 -0.248 0.000 2.231 159 V HA -0.258 3.862 4.120 0.000 0.000 0.250 159 V C 2.378 177.933 176.094 -0.897 0.000 1.058 159 V CA 2.307 64.259 62.300 -0.580 0.000 1.022 159 V CB -1.024 30.462 31.823 -0.561 0.000 0.640 159 V HN 0.709 nan 8.190 nan 0.000 0.445 160 S N 0.198 115.526 115.700 -0.621 0.000 2.419 160 S HA -0.206 4.264 4.470 0.000 0.000 0.235 160 S C 1.781 176.127 174.600 -0.424 0.000 1.019 160 S CA 1.557 59.461 58.200 -0.493 0.000 0.982 160 S CB -0.555 62.551 63.200 -0.156 0.000 0.789 160 S HN 0.651 nan 8.310 nan 0.000 0.490 161 N N 1.075 119.533 118.700 -0.402 0.000 2.188 161 N HA -0.063 4.677 4.740 0.000 0.000 0.184 161 N C 1.457 176.615 175.510 -0.587 0.000 1.018 161 N CA 1.094 53.900 53.050 -0.407 0.000 0.858 161 N CB -0.439 37.805 38.487 -0.404 0.000 0.989 161 N HN 0.532 nan 8.380 nan 0.000 0.426 162 H N -0.785 117.863 119.070 -0.703 0.000 2.395 162 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 162 H C 1.385 175.931 175.328 -1.304 0.000 1.070 162 H CA 0.799 56.242 56.048 -1.007 0.000 1.356 162 H CB -0.139 28.923 29.762 -1.166 0.000 1.401 162 H HN 0.174 nan 8.280 nan 0.000 0.524 163 F N 1.430 120.758 119.950 -1.037 0.000 2.134 163 F HA -0.101 4.427 4.527 0.003 0.000 0.299 163 F C 2.570 178.051 175.800 -0.532 0.000 1.097 163 F CA 0.815 58.266 58.000 -0.916 0.000 1.264 163 F CB -0.685 37.653 39.000 -1.104 0.000 1.001 163 F HN 0.044 nan 8.300 nan 0.000 0.479 164 R N -0.049 120.315 120.500 -0.227 0.000 2.075 164 R HA -0.079 4.261 4.340 0.000 0.000 0.232 164 R C 2.412 178.656 176.300 -0.094 0.000 1.126 164 R CA 1.183 57.236 56.100 -0.078 0.000 0.963 164 R CB -0.735 29.535 30.300 -0.051 0.000 0.858 164 R HN 0.235 nan 8.270 nan 0.000 0.435 165 A N 0.961 123.664 122.820 -0.196 0.000 1.877 165 A HA -0.174 4.146 4.320 0.000 0.000 0.216 165 A C 1.664 179.260 177.584 0.020 0.000 1.186 165 A CA 1.153 53.116 52.037 -0.122 0.000 0.620 165 A CB -0.756 18.122 19.000 -0.204 0.000 0.822 165 A HN 0.368 nan 8.150 nan 0.000 0.443 166 W N 0.233 121.494 121.300 -0.066 0.000 2.335 166 W HA -0.119 4.541 4.660 -0.000 0.000 0.311 166 W C 2.216 178.640 176.519 -0.158 0.000 1.213 166 W CA 1.093 58.351 57.345 -0.145 0.000 1.274 166 W CB -1.306 28.042 29.460 -0.186 0.000 1.148 166 W HN 0.528 nan 8.180 nan 0.000 0.498 167 E N -0.310 119.967 120.200 0.129 0.000 2.204 167 E HA -0.172 4.179 4.350 0.000 0.000 0.194 167 E C 1.769 178.391 176.600 0.037 0.000 0.989 167 E CA 0.807 57.251 56.400 0.073 0.000 0.824 167 E CB -0.536 29.227 29.700 0.105 0.000 0.756 167 E HN 0.440 nan 8.360 nan 0.000 0.477 168 N N 0.535 119.252 118.700 0.028 0.000 2.166 168 N HA -0.112 4.628 4.740 0.000 0.000 0.186 168 N C 1.439 176.951 175.510 0.004 0.000 1.019 168 N CA 0.578 53.634 53.050 0.010 0.000 0.856 168 N CB 0.091 38.576 38.487 -0.003 0.000 0.993 168 N HN 0.069 nan 8.380 nan 0.000 0.426 169 L N -0.557 120.671 121.223 0.008 0.000 2.627 169 L HA 0.163 4.503 4.340 0.000 0.000 0.233 169 L C 1.157 178.008 176.870 -0.032 0.000 1.144 169 L CA 0.248 55.082 54.840 -0.010 0.000 0.892 169 L CB -0.037 42.021 42.059 -0.001 0.000 1.039 169 L HN 0.332 nan 8.230 nan 0.000 0.442 170 G N 0.028 108.811 108.800 -0.028 0.000 2.157 170 G HA2 -0.303 3.657 3.960 0.000 0.000 0.239 170 G HA3 -0.303 3.657 3.960 0.000 0.000 0.239 170 G C 0.236 175.095 174.900 -0.069 0.000 0.982 170 G CA -0.242 44.839 45.100 -0.031 0.000 0.650 170 G HN 0.287 nan 8.290 nan 0.000 0.527 171 M N 2.161 121.664 119.600 -0.162 0.000 2.435 171 M HA 0.304 4.784 4.480 0.000 0.000 0.344 171 M C 0.002 176.200 176.300 -0.171 0.000 1.329 171 M CA -0.475 54.573 55.300 -0.418 0.000 1.320 171 M CB 0.321 32.315 32.600 -1.010 0.000 1.309 171 M HN 0.080 nan 8.290 nan 0.000 0.451 172 N N 3.309 122.056 118.700 0.078 0.000 2.525 172 N HA 0.445 5.185 4.740 0.000 0.000 0.271 172 N C -0.697 174.982 175.510 0.282 0.000 1.194 172 N CA 0.307 53.449 53.050 0.154 0.000 0.964 172 N CB 1.118 39.664 38.487 0.099 0.000 1.126 172 N HN 0.551 nan 8.380 nan 0.000 0.452 173 M N 0.499 120.213 119.600 0.190 0.000 2.456 173 M HA 0.401 4.881 4.480 0.000 0.000 0.324 173 M C 0.985 177.314 176.300 0.048 0.000 1.124 173 M CA -0.755 54.619 55.300 0.123 0.000 0.959 173 M CB 2.089 34.721 32.600 0.053 0.000 1.692 173 M HN 0.544 nan 8.290 nan 0.000 0.444 174 G N 1.782 110.591 108.800 0.014 0.000 2.714 174 G HA2 0.380 4.340 3.960 0.000 0.000 0.197 174 G HA3 0.380 4.340 3.960 0.000 0.000 0.197 174 G C -0.451 174.439 174.900 -0.016 0.000 1.449 174 G CA -0.582 44.520 45.100 0.003 0.000 1.065 174 G HN 0.513 nan 8.290 nan 0.000 0.575 175 K N 0.986 121.383 120.400 -0.006 0.000 2.322 175 K HA 0.195 4.516 4.320 0.000 0.000 0.283 175 K C 0.249 176.856 176.600 0.013 0.000 1.042 175 K CA -0.320 55.960 56.287 -0.013 0.000 0.958 175 K CB 0.983 33.488 32.500 0.009 0.000 0.984 175 K HN 0.174 nan 8.250 nan 0.000 0.473 176 M N 2.987 122.560 119.600 -0.045 0.000 2.248 176 M HA -0.042 4.438 4.480 0.000 0.000 0.345 176 M C 1.080 177.510 176.300 0.216 0.000 1.243 176 M CA 0.430 55.724 55.300 -0.010 0.000 1.090 176 M CB -0.354 31.998 32.600 -0.415 0.000 1.683 176 M HN 0.651 nan 8.290 nan 0.000 0.450 177 Y N 1.433 121.857 120.300 0.206 0.000 2.607 177 Y HA 0.274 4.824 4.550 -0.000 0.000 0.276 177 Y C 0.507 176.586 175.900 0.298 0.000 1.117 177 Y CA 0.502 58.724 58.100 0.203 0.000 1.273 177 Y CB 0.914 39.420 38.460 0.076 0.000 1.282 177 Y HN 0.747 nan 8.280 nan 0.000 0.514 178 E N -0.288 120.227 120.200 0.525 0.000 2.396 178 E HA 0.466 4.816 4.350 0.000 0.000 0.280 178 E C -2.288 174.591 176.600 0.464 0.000 1.065 178 E CA -0.795 55.833 56.400 0.380 0.000 0.831 178 E CB 1.996 31.843 29.700 0.246 0.000 1.272 178 E HN -0.097 nan 8.360 nan 0.000 0.443 179 V N 1.477 121.633 119.914 0.404 0.000 2.686 179 V HA 0.961 5.081 4.120 0.000 0.000 0.306 179 V C -1.742 174.502 176.094 0.250 0.000 1.065 179 V CA 0.361 62.907 62.300 0.410 0.000 0.894 179 V CB 1.354 33.486 31.823 0.515 0.000 1.004 179 V HN 0.895 nan 8.190 nan 0.000 0.424 180 A N 6.347 129.300 122.820 0.223 0.000 2.577 180 A HA 0.630 4.950 4.320 0.000 0.000 0.297 180 A C -1.479 176.221 177.584 0.194 0.000 1.060 180 A CA -0.557 51.607 52.037 0.212 0.000 0.697 180 A CB 1.639 20.760 19.000 0.202 0.000 1.281 180 A HN 1.112 nan 8.150 nan 0.000 0.402 181 L N 2.333 123.675 121.223 0.197 0.000 2.477 181 L HA 0.432 4.772 4.340 0.000 0.000 0.272 181 L C -0.468 176.550 176.870 0.247 0.000 1.157 181 L CA 1.246 56.176 54.840 0.149 0.000 0.889 181 L CB 0.053 42.192 42.059 0.133 0.000 1.158 181 L HN 0.788 nan 8.230 nan 0.000 0.473 182 T N 4.613 119.271 114.554 0.174 0.000 2.861 182 T HA 0.499 4.850 4.350 0.000 0.000 0.287 182 T C -0.456 174.360 174.700 0.192 0.000 1.003 182 T CA -0.429 61.776 62.100 0.175 0.000 0.977 182 T CB 2.241 71.128 68.868 0.032 0.000 0.996 182 T HN 0.329 nan 8.240 nan 0.000 0.448 183 V N 2.946 123.031 119.914 0.284 0.000 2.417 183 V HA 0.507 4.627 4.120 0.000 0.000 0.291 183 V C -0.070 176.103 176.094 0.131 0.000 1.024 183 V CA -0.651 61.804 62.300 0.259 0.000 0.861 183 V CB 1.529 33.570 31.823 0.364 0.000 0.985 183 V HN 0.888 nan 8.190 nan 0.000 0.436 184 E N 3.277 123.502 120.200 0.042 0.000 2.210 184 E HA 0.689 5.039 4.350 0.000 0.000 0.266 184 E C -0.246 176.181 176.600 -0.288 0.000 0.883 184 E CA -0.538 55.807 56.400 -0.093 0.000 0.761 184 E CB 1.940 31.691 29.700 0.085 0.000 1.156 184 E HN 0.789 nan 8.360 nan 0.000 0.412 185 G N 2.865 111.366 108.800 -0.498 0.000 2.416 185 G HA2 0.419 4.379 3.960 0.000 0.000 0.329 185 G HA3 0.419 4.379 3.960 0.000 0.000 0.329 185 G C -1.939 172.896 174.900 -0.107 0.000 1.173 185 G CA -0.437 44.350 45.100 -0.521 0.000 0.929 185 G HN 0.471 nan 8.290 nan 0.000 0.475 186 Y N 0.917 121.162 120.300 -0.093 0.000 2.322 186 Y HA 0.364 4.914 4.550 0.000 0.000 0.324 186 Y C 0.462 176.380 175.900 0.030 0.000 1.027 186 Y CA -0.471 57.614 58.100 -0.024 0.000 1.179 186 Y CB 1.362 39.815 38.460 -0.011 0.000 1.136 186 Y HN 0.789 nan 8.280 nan 0.000 0.449 187 Q N 3.146 122.738 119.800 -0.346 0.000 2.460 187 Q HA -0.190 4.150 4.340 0.000 0.000 0.311 187 Q C -0.704 175.277 176.000 -0.032 0.000 1.396 187 Q CA 1.289 56.939 55.803 -0.255 0.000 0.838 187 Q CB -1.295 27.199 28.738 -0.407 0.000 1.140 187 Q HN 0.771 nan 8.270 nan 0.000 0.415 188 S N -2.816 112.947 115.700 0.106 0.000 2.655 188 S HA 0.792 5.262 4.470 0.000 0.000 0.266 188 S C -0.712 174.046 174.600 0.262 0.000 1.149 188 S CA -0.560 57.748 58.200 0.180 0.000 0.818 188 S CB 2.334 65.688 63.200 0.256 0.000 1.130 188 S HN 0.095 nan 8.310 nan 0.000 0.476 189 S N -1.064 114.653 115.700 0.029 0.000 2.677 189 S HA 1.051 5.521 4.470 0.000 0.000 0.304 189 S C 0.160 174.222 174.600 -0.897 0.000 1.108 189 S CA -0.170 57.807 58.200 -0.372 0.000 0.944 189 S CB 1.318 64.374 63.200 -0.240 0.000 1.127 189 S HN 1.776 nan 8.310 nan 0.000 0.511 190 G N 0.535 108.379 108.800 -1.594 0.000 2.333 190 G HA2 0.500 4.460 3.960 0.000 0.000 0.288 190 G HA3 0.500 4.460 3.960 0.000 0.000 0.288 190 G C -1.383 172.647 174.900 -1.451 0.000 1.286 190 G CA -0.003 44.269 45.100 -1.379 0.000 0.865 190 G HN 1.345 nan 8.290 nan 0.000 0.506 191 S N -1.575 113.609 115.700 -0.859 0.000 2.596 191 S HA 1.001 5.471 4.470 0.000 0.000 0.270 191 S C -0.667 173.926 174.600 -0.012 0.000 1.155 191 S CA 0.277 58.267 58.200 -0.350 0.000 0.827 191 S CB 1.720 64.783 63.200 -0.229 0.000 1.130 191 S HN 2.607 nan 8.310 nan 0.000 0.467 192 A N 1.330 124.239 122.820 0.147 0.000 2.513 192 A HA 0.696 5.016 4.320 0.000 0.000 0.296 192 A C -1.318 176.319 177.584 0.088 0.000 1.052 192 A CA -0.672 51.497 52.037 0.221 0.000 0.714 192 A CB 1.114 20.382 19.000 0.446 0.000 1.279 192 A HN 0.923 nan 8.150 nan 0.000 0.397 193 N N 2.400 121.149 118.700 0.081 0.000 2.479 193 N HA 0.430 5.170 4.740 0.000 0.000 0.261 193 N C -1.276 174.207 175.510 -0.046 0.000 0.979 193 N CA -0.311 52.750 53.050 0.019 0.000 0.930 193 N CB 1.357 39.895 38.487 0.085 0.000 1.172 193 N HN 0.305 nan 8.380 nan 0.000 0.499 194 V N 6.277 125.992 119.914 -0.331 0.000 2.299 194 V HA 0.046 4.166 4.120 0.000 0.000 0.255 194 V C 0.385 176.272 176.094 -0.346 0.000 1.100 194 V CA -0.325 61.678 62.300 -0.496 0.000 0.938 194 V CB -0.840 30.379 31.823 -1.007 0.000 1.139 194 V HN 0.674 nan 8.190 nan 0.000 0.490 195 Y N 2.257 122.481 120.300 -0.128 0.000 2.511 195 Y HA 0.452 5.003 4.550 0.001 0.000 0.279 195 Y C 0.924 176.792 175.900 -0.053 0.000 1.157 195 Y CA -0.098 57.957 58.100 -0.076 0.000 1.300 195 Y CB 0.262 38.710 38.460 -0.020 0.000 1.052 195 Y HN 0.477 nan 8.280 nan 0.000 0.529 196 S N 1.128 116.625 115.700 -0.338 0.000 2.566 196 S HA 0.544 5.014 4.470 0.000 0.000 0.273 196 S C -1.941 172.579 174.600 -0.135 0.000 1.157 196 S CA -0.750 57.362 58.200 -0.146 0.000 0.938 196 S CB 1.048 64.200 63.200 -0.080 0.000 1.087 196 S HN 0.453 nan 8.310 nan 0.000 0.474 197 N N 2.411 121.067 118.700 -0.074 0.000 2.976 197 N HA 0.296 5.036 4.740 0.000 0.000 0.249 197 N C -1.938 173.562 175.510 -0.016 0.000 1.258 197 N CA -0.133 52.904 53.050 -0.020 0.000 0.864 197 N CB 1.469 39.923 38.487 -0.054 0.000 1.551 197 N HN 0.423 nan 8.380 nan 0.000 0.607 198 T N 2.942 117.563 114.554 0.112 0.000 2.840 198 T HA 0.422 4.772 4.350 0.000 0.000 0.287 198 T C -0.739 174.112 174.700 0.253 0.000 0.991 198 T CA -0.436 61.791 62.100 0.213 0.000 0.964 198 T CB 1.050 70.019 68.868 0.168 0.000 0.954 198 T HN 0.425 nan 8.240 nan 0.000 0.438 199 L N 3.988 125.426 121.223 0.359 0.000 2.292 199 L HA 0.609 4.949 4.340 0.000 0.000 0.284 199 L C -0.156 176.807 176.870 0.156 0.000 1.065 199 L CA -0.100 54.883 54.840 0.239 0.000 0.806 199 L CB 0.466 42.665 42.059 0.234 0.000 1.175 199 L HN 0.516 nan 8.230 nan 0.000 0.431 200 R N 5.515 126.085 120.500 0.117 0.000 2.437 200 R HA 0.625 4.965 4.340 0.000 0.000 0.310 200 R C -1.185 175.162 176.300 0.078 0.000 0.955 200 R CA -0.546 55.606 56.100 0.086 0.000 0.851 200 R CB 1.535 31.879 30.300 0.073 0.000 1.161 200 R HN 0.657 nan 8.270 nan 0.000 0.446 201 I N 3.609 124.222 120.570 0.072 0.000 2.382 201 I HA 0.167 4.337 4.170 0.000 0.000 0.286 201 I C -0.252 175.899 176.117 0.056 0.000 1.002 201 I CA -0.618 60.730 61.300 0.080 0.000 1.135 201 I CB 1.543 39.610 38.000 0.111 0.000 1.288 201 I HN 0.681 nan 8.210 nan 0.000 0.448 202 N N 5.344 124.071 118.700 0.045 0.000 2.740 202 N HA -0.203 4.537 4.740 0.000 0.000 0.248 202 N C 0.936 176.464 175.510 0.029 0.000 1.062 202 N CA 1.241 54.309 53.050 0.031 0.000 0.704 202 N CB -0.834 37.670 38.487 0.028 0.000 0.968 202 N HN 1.178 nan 8.380 nan 0.000 0.547 203 G N -0.995 107.824 108.800 0.032 0.000 2.304 203 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 203 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 203 G C -0.042 174.881 174.900 0.039 0.000 1.014 203 G CA 0.463 45.582 45.100 0.032 0.000 0.619 203 G HN 0.623 nan 8.290 nan 0.000 0.525 204 N N 2.766 121.490 118.700 0.040 0.000 2.426 204 N HA 0.516 5.257 4.740 0.000 0.000 0.257 204 N C -2.913 172.626 175.510 0.049 0.000 1.002 204 N CA -1.602 51.472 53.050 0.041 0.000 0.942 204 N CB 1.590 40.096 38.487 0.032 0.000 1.112 204 N HN 0.105 nan 8.380 nan 0.000 0.499 205 P HA -0.063 nan 4.420 nan 0.000 0.264 205 P C -0.073 177.257 177.300 0.051 0.000 1.193 205 P CA -0.384 62.767 63.100 0.084 0.000 0.763 205 P CB 0.487 32.250 31.700 0.104 0.000 0.810 206 L N 3.039 124.269 121.223 0.011 0.000 2.529 206 L HA 0.152 4.493 4.340 0.000 0.000 0.287 206 L C 0.579 177.382 176.870 -0.111 0.000 1.241 206 L CA 1.570 56.337 54.840 -0.121 0.000 0.857 206 L CB 0.054 41.889 42.059 -0.372 0.000 1.113 206 L HN 0.435 nan 8.230 nan 0.000 0.504 207 S N 0.000 115.632 115.700 -0.113 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 207 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517