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 3gem_1_D DATA FIRST_RESID 5 DATA SEQUENCE SAPILITGAS QRVGLHCALR LLEHGHRVII SYRTEHASVT ELRQAGAVAL DATA SEQUENCE YGDFSCETGI XAFIDLLKTQ TSSLRAVVHN ASEWLAETPG EEADNFTRXF DATA SEQUENCE SVHXLAPYLI NLHCEPLLTA SEVADIVHIS DDVTRKGSSK HIAYCATKAG DATA SEQUENCE LESLTLSFAA RFAPLVKVNG IAPALLXFQP XXXXXXXXXX XXXXXXXXEP DATA SEQUENCE GAEVIYQSLR YLLDSTYVTG TTLTVNGGRH VK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.632 174.600 0.054 0.000 1.055 5 S CA 0.000 58.230 58.200 0.050 0.000 1.107 5 S CB 0.000 63.212 63.200 0.019 0.000 0.593 6 A N 3.663 126.513 122.820 0.050 0.000 2.466 6 A HA 0.627 4.945 4.320 -0.004 0.000 0.238 6 A C -2.289 175.330 177.584 0.059 0.000 1.074 6 A CA -0.742 51.318 52.037 0.039 0.000 0.774 6 A CB -0.401 18.612 19.000 0.022 0.000 1.015 6 A HN 0.484 nan 8.150 nan 0.000 0.498 7 P HA 0.331 nan 4.420 nan 0.000 0.274 7 P C -0.751 176.565 177.300 0.027 0.000 1.237 7 P CA 0.022 63.152 63.100 0.051 0.000 0.793 7 P CB 0.642 32.365 31.700 0.039 0.000 0.977 8 I N 1.805 122.382 120.570 0.013 0.000 2.359 8 I HA 0.222 4.390 4.170 -0.004 0.000 0.294 8 I C 0.391 176.505 176.117 -0.005 0.000 0.987 8 I CA -1.000 60.279 61.300 -0.035 0.000 1.225 8 I CB 1.299 39.227 38.000 -0.121 0.000 1.366 8 I HN 0.183 nan 8.210 nan 0.000 0.466 9 L N 8.563 129.783 121.223 -0.005 0.000 2.275 9 L HA 0.540 4.877 4.340 -0.004 0.000 0.288 9 L C -0.723 176.145 176.870 -0.002 0.000 1.046 9 L CA 0.147 55.006 54.840 0.032 0.000 0.805 9 L CB 0.722 42.822 42.059 0.069 0.000 1.193 9 L HN 0.388 nan 8.230 nan 0.000 0.426 10 I N 4.924 125.509 120.570 0.025 0.000 2.382 10 I HA 0.270 4.438 4.170 -0.004 0.000 0.285 10 I C 0.127 176.260 176.117 0.027 0.000 1.007 10 I CA -0.582 60.727 61.300 0.014 0.000 1.142 10 I CB 1.802 39.817 38.000 0.025 0.000 1.289 10 I HN 0.713 nan 8.210 nan 0.000 0.453 11 T N 1.395 115.962 114.554 0.022 0.000 2.904 11 T HA 0.454 4.802 4.350 -0.004 0.000 0.290 11 T C 1.006 175.690 174.700 -0.027 0.000 1.018 11 T CA 0.102 62.198 62.100 -0.006 0.000 1.075 11 T CB 1.550 70.507 68.868 0.149 0.000 0.986 11 T HN 1.010 nan 8.240 nan 0.000 0.523 12 G N 0.914 109.624 108.800 -0.150 0.000 2.314 12 G HA2 0.027 3.984 3.960 -0.004 0.000 0.292 12 G HA3 0.027 3.984 3.960 -0.004 0.000 0.292 12 G C 0.491 175.389 174.900 -0.003 0.000 1.059 12 G CA -0.065 44.969 45.100 -0.110 0.000 0.982 12 G HN 1.585 nan 8.290 nan 0.000 0.505 13 A N -0.135 122.696 122.820 0.019 0.000 2.507 13 A HA 0.641 4.959 4.320 -0.004 0.000 0.270 13 A C 1.985 179.600 177.584 0.052 0.000 1.318 13 A CA 1.266 53.330 52.037 0.045 0.000 0.924 13 A CB -0.105 18.920 19.000 0.043 0.000 1.061 13 A HN 1.596 nan 8.150 nan 0.000 0.516 14 S N -0.424 115.319 115.700 0.072 0.000 2.528 14 S HA -0.020 4.448 4.470 -0.004 0.000 0.219 14 S C 0.990 175.654 174.600 0.107 0.000 0.985 14 S CA 0.197 58.447 58.200 0.084 0.000 0.914 14 S CB -0.563 62.724 63.200 0.146 0.000 0.776 14 S HN 0.746 nan 8.310 nan 0.000 0.526 15 Q N 1.354 121.206 119.800 0.088 0.000 2.361 15 Q HA 0.186 4.523 4.340 -0.004 0.000 0.276 15 Q C 0.932 176.980 176.000 0.080 0.000 1.022 15 Q CA -0.641 55.213 55.803 0.085 0.000 0.898 15 Q CB 0.704 29.489 28.738 0.078 0.000 1.246 15 Q HN -0.038 nan 8.270 nan 0.000 0.410 16 R N 2.561 123.107 120.500 0.077 0.000 2.133 16 R HA -0.182 4.156 4.340 -0.004 0.000 0.245 16 R C 1.935 178.287 176.300 0.086 0.000 1.137 16 R CA 1.719 57.861 56.100 0.071 0.000 0.947 16 R CB -1.678 28.652 30.300 0.051 0.000 0.865 16 R HN 0.685 nan 8.270 nan 0.000 0.437 17 V N 0.159 120.123 119.914 0.084 0.000 2.343 17 V HA -0.163 3.955 4.120 -0.004 0.000 0.247 17 V C 2.472 178.644 176.094 0.131 0.000 1.051 17 V CA 2.092 64.458 62.300 0.109 0.000 1.036 17 V CB -1.149 30.730 31.823 0.094 0.000 0.654 17 V HN 0.511 nan 8.190 nan 0.000 0.451 18 G N -0.200 108.660 108.800 0.100 0.000 2.422 18 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.218 18 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.218 18 G C 1.575 176.517 174.900 0.070 0.000 1.146 18 G CA 1.106 46.257 45.100 0.085 0.000 0.769 18 G HN 0.430 nan 8.290 nan 0.000 0.547 19 L N 0.363 121.627 121.223 0.069 0.000 1.989 19 L HA -0.094 4.244 4.340 -0.004 0.000 0.211 19 L C 2.515 179.409 176.870 0.041 0.000 1.071 19 L CA 2.716 57.582 54.840 0.043 0.000 0.749 19 L CB -1.037 41.046 42.059 0.040 0.000 0.890 19 L HN 0.416 nan 8.230 nan 0.000 0.431 20 H N -1.304 117.760 119.070 -0.009 0.000 2.319 20 H HA -0.196 4.359 4.556 -0.002 0.000 0.299 20 H C 2.309 177.594 175.328 -0.072 0.000 1.092 20 H CA 2.455 58.483 56.048 -0.033 0.000 1.302 20 H CB -0.546 29.213 29.762 -0.005 0.000 1.373 20 H HN 0.494 nan 8.280 nan 0.000 0.497 21 C N 0.337 119.634 119.300 -0.005 0.000 2.429 21 C HA -0.010 4.448 4.460 -0.004 0.000 0.277 21 C C 3.115 178.051 174.990 -0.090 0.000 1.262 21 C CA 0.956 59.967 59.018 -0.012 0.000 1.733 21 C CB -1.335 26.502 27.740 0.161 0.000 2.010 21 C HN 0.792 nan 8.230 nan 0.000 0.483 22 A N 0.260 123.052 122.820 -0.046 0.000 1.902 22 A HA -0.101 4.217 4.320 -0.004 0.000 0.217 22 A C 2.112 179.644 177.584 -0.086 0.000 1.181 22 A CA 1.447 53.462 52.037 -0.037 0.000 0.623 22 A CB -0.596 18.400 19.000 -0.005 0.000 0.818 22 A HN 0.614 nan 8.150 nan 0.000 0.443 23 L N -1.091 120.047 121.223 -0.142 0.000 2.056 23 L HA -0.160 4.178 4.340 -0.004 0.000 0.207 23 L C 2.862 179.591 176.870 -0.235 0.000 1.078 23 L CA 0.975 55.719 54.840 -0.160 0.000 0.749 23 L CB -0.459 41.505 42.059 -0.157 0.000 0.901 23 L HN 0.292 nan 8.230 nan 0.000 0.433 24 R N 0.157 120.386 120.500 -0.452 0.000 2.075 24 R HA -0.079 4.259 4.340 -0.004 0.000 0.232 24 R C 2.228 178.339 176.300 -0.315 0.000 1.126 24 R CA 1.150 56.872 56.100 -0.630 0.000 0.963 24 R CB -0.751 28.659 30.300 -1.484 0.000 0.858 24 R HN 0.381 nan 8.270 nan 0.000 0.435 25 L N 0.558 121.691 121.223 -0.150 0.000 2.046 25 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 25 L C 2.518 179.512 176.870 0.207 0.000 1.077 25 L CA 1.146 56.083 54.840 0.162 0.000 0.747 25 L CB -0.477 41.644 42.059 0.103 0.000 0.896 25 L HN 0.116 nan 8.230 nan 0.000 0.432 26 L N -0.537 120.728 121.223 0.070 0.000 2.046 26 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 26 L C 2.553 179.450 176.870 0.045 0.000 1.077 26 L CA 1.346 56.223 54.840 0.061 0.000 0.747 26 L CB -0.447 41.619 42.059 0.012 0.000 0.896 26 L HN 0.266 nan 8.230 nan 0.000 0.432 27 E N -1.042 119.164 120.200 0.011 0.000 2.085 27 E HA -0.282 4.066 4.350 -0.004 0.000 0.194 27 E C 2.056 178.686 176.600 0.050 0.000 0.994 27 E CA 1.094 57.497 56.400 0.006 0.000 0.801 27 E CB -0.263 29.420 29.700 -0.028 0.000 0.743 27 E HN 0.486 nan 8.360 nan 0.000 0.453 28 H N -0.448 118.631 119.070 0.014 0.000 2.518 28 H HA -0.090 4.464 4.556 -0.003 0.000 0.289 28 H C 1.168 176.465 175.328 -0.052 0.000 1.051 28 H CA 1.278 57.349 56.048 0.038 0.000 1.280 28 H CB 0.239 30.107 29.762 0.176 0.000 1.380 28 H HN 0.370 nan 8.280 nan 0.000 0.566 29 G N 0.027 108.812 108.800 -0.025 0.000 2.168 29 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.197 29 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.197 29 G C -0.410 174.430 174.900 -0.100 0.000 0.997 29 G CA 0.114 45.148 45.100 -0.111 0.000 0.658 29 G HN 0.548 nan 8.290 nan 0.000 0.513 30 H N 0.446 119.568 119.070 0.086 0.000 2.551 30 H HA 0.606 5.160 4.556 -0.004 0.000 0.358 30 H C 1.046 176.401 175.328 0.045 0.000 1.151 30 H CA -0.040 56.055 56.048 0.078 0.000 1.374 30 H CB 0.537 30.360 29.762 0.103 0.000 1.473 30 H HN 0.205 nan 8.280 nan 0.000 0.574 31 R N 1.375 121.984 120.500 0.182 0.000 2.340 31 R HA 0.342 4.680 4.340 -0.004 0.000 0.300 31 R C -1.028 175.338 176.300 0.111 0.000 1.069 31 R CA -0.407 55.759 56.100 0.110 0.000 0.984 31 R CB 0.836 31.181 30.300 0.074 0.000 1.003 31 R HN 0.244 nan 8.270 nan 0.000 0.459 32 V N 5.371 125.333 119.914 0.080 0.000 2.638 32 V HA 0.434 4.551 4.120 -0.004 0.000 0.306 32 V C -0.165 175.965 176.094 0.061 0.000 1.052 32 V CA -0.732 61.606 62.300 0.062 0.000 0.885 32 V CB 2.103 33.959 31.823 0.055 0.000 0.999 32 V HN 0.614 nan 8.190 nan 0.000 0.424 33 I N 5.651 126.261 120.570 0.066 0.000 2.441 33 I HA 0.611 4.779 4.170 -0.004 0.000 0.295 33 I C -0.558 175.624 176.117 0.108 0.000 0.994 33 I CA -0.670 60.686 61.300 0.093 0.000 1.144 33 I CB 1.838 39.897 38.000 0.099 0.000 1.314 33 I HN 0.642 nan 8.210 nan 0.000 0.445 34 I N 2.753 123.403 120.570 0.133 0.000 2.646 34 I HA 0.697 4.865 4.170 -0.004 0.000 0.299 34 I C -0.015 176.208 176.117 0.176 0.000 1.036 34 I CA -0.350 61.029 61.300 0.131 0.000 1.074 34 I CB 2.103 40.166 38.000 0.105 0.000 1.258 34 I HN 0.537 nan 8.210 nan 0.000 0.430 35 S N 4.097 119.838 115.700 0.068 0.000 2.608 35 S HA 0.847 5.314 4.470 -0.004 0.000 0.291 35 S C -0.886 173.665 174.600 -0.081 0.000 1.146 35 S CA -0.448 57.695 58.200 -0.096 0.000 1.043 35 S CB 1.126 63.996 63.200 -0.551 0.000 1.037 35 S HN 0.964 nan 8.310 nan 0.000 0.520 36 Y N -0.161 120.029 120.300 -0.183 0.000 2.534 36 Y HA 0.677 5.225 4.550 -0.005 0.000 0.345 36 Y C 0.492 176.276 175.900 -0.193 0.000 1.031 36 Y CA -1.224 56.796 58.100 -0.133 0.000 1.022 36 Y CB 1.378 39.838 38.460 0.000 0.000 1.292 36 Y HN 0.806 nan 8.280 nan 0.000 0.459 37 R N 0.445 120.907 120.500 -0.063 0.000 2.265 37 R HA 0.342 4.680 4.340 -0.004 0.000 0.194 37 R C -0.772 175.659 176.300 0.218 0.000 0.931 37 R CA 1.008 57.036 56.100 -0.119 0.000 1.032 37 R CB 0.284 30.482 30.300 -0.171 0.000 0.980 37 R HN 0.833 nan 8.270 nan 0.000 0.497 38 T N -1.879 112.883 114.554 0.347 0.000 2.956 38 T HA 0.346 4.694 4.350 -0.004 0.000 0.312 38 T C -1.033 173.877 174.700 0.351 0.000 1.151 38 T CA -0.998 61.311 62.100 0.349 0.000 1.024 38 T CB 2.158 71.130 68.868 0.173 0.000 1.140 38 T HN 0.039 nan 8.240 nan 0.000 0.473 39 E N 1.410 121.762 120.200 0.252 0.000 2.384 39 E HA 0.452 4.800 4.350 -0.004 0.000 0.266 39 E C -0.447 176.212 176.600 0.099 0.000 1.012 39 E CA 0.416 56.842 56.400 0.044 0.000 0.901 39 E CB 0.292 30.012 29.700 0.032 0.000 0.967 39 E HN 0.707 nan 8.360 nan 0.000 0.435 40 H N 1.326 120.333 119.070 -0.104 0.000 3.121 40 H HA 0.324 4.878 4.556 -0.003 0.000 0.337 40 H C 0.076 175.358 175.328 -0.077 0.000 1.198 40 H CA -0.129 55.883 56.048 -0.061 0.000 1.274 40 H CB 0.446 30.189 29.762 -0.032 0.000 1.954 40 H HN 0.373 nan 8.280 nan 0.000 0.531 41 A N 2.767 125.622 122.820 0.058 0.000 1.929 41 A HA -0.272 4.046 4.320 -0.004 0.000 0.221 41 A C 2.322 179.711 177.584 -0.324 0.000 1.211 41 A CA 3.382 55.339 52.037 -0.133 0.000 0.657 41 A CB -1.269 17.723 19.000 -0.013 0.000 0.827 41 A HN 1.027 nan 8.150 nan 0.000 0.462 42 S N -0.552 114.740 115.700 -0.681 0.000 2.419 42 S HA -0.108 4.360 4.470 -0.004 0.000 0.233 42 S C 1.692 176.115 174.600 -0.295 0.000 1.016 42 S CA 1.385 59.320 58.200 -0.443 0.000 0.974 42 S CB -0.984 61.930 63.200 -0.476 0.000 0.786 42 S HN 0.366 nan 8.310 nan 0.000 0.492 43 V N 2.097 121.818 119.914 -0.322 0.000 2.343 43 V HA -0.170 3.948 4.120 -0.004 0.000 0.247 43 V C 2.868 178.843 176.094 -0.198 0.000 1.051 43 V CA 2.296 64.436 62.300 -0.266 0.000 1.036 43 V CB -1.693 29.862 31.823 -0.447 0.000 0.654 43 V HN 0.567 nan 8.190 nan 0.000 0.451 44 T N -0.636 113.814 114.554 -0.174 0.000 2.788 44 T HA -0.214 4.134 4.350 -0.004 0.000 0.268 44 T C 1.882 176.528 174.700 -0.091 0.000 1.044 44 T CA 1.675 63.708 62.100 -0.112 0.000 1.139 44 T CB -0.208 68.609 68.868 -0.084 0.000 0.867 44 T HN 0.650 nan 8.240 nan 0.000 0.454 45 E N 0.617 120.754 120.200 -0.106 0.000 2.070 45 E HA -0.151 4.196 4.350 -0.004 0.000 0.197 45 E C 2.123 178.683 176.600 -0.068 0.000 1.004 45 E CA 1.071 57.421 56.400 -0.082 0.000 0.805 45 E CB -0.213 29.431 29.700 -0.094 0.000 0.744 45 E HN 0.438 nan 8.360 nan 0.000 0.451 46 L N 0.137 121.314 121.223 -0.077 0.000 2.017 46 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 46 L C 2.863 179.714 176.870 -0.032 0.000 1.073 46 L CA 1.251 56.061 54.840 -0.050 0.000 0.745 46 L CB -0.359 41.673 42.059 -0.045 0.000 0.894 46 L HN 0.109 nan 8.230 nan 0.000 0.432 47 R N -0.291 120.185 120.500 -0.040 0.000 2.096 47 R HA -0.234 4.104 4.340 -0.004 0.000 0.240 47 R C 2.312 178.601 176.300 -0.018 0.000 1.139 47 R CA 1.781 57.868 56.100 -0.022 0.000 0.952 47 R CB -0.403 29.878 30.300 -0.031 0.000 0.854 47 R HN 0.484 nan 8.270 nan 0.000 0.436 48 Q N -0.369 119.414 119.800 -0.028 0.000 2.181 48 Q HA -0.117 4.221 4.340 -0.004 0.000 0.205 48 Q C 1.944 177.932 176.000 -0.019 0.000 0.980 48 Q CA 1.514 57.303 55.803 -0.023 0.000 0.862 48 Q CB -0.058 28.663 28.738 -0.029 0.000 0.905 48 Q HN 0.376 nan 8.270 nan 0.000 0.429 49 A N -0.414 122.393 122.820 -0.022 0.000 2.167 49 A HA 0.215 4.533 4.320 -0.004 0.000 0.214 49 A C 1.515 179.094 177.584 -0.008 0.000 1.151 49 A CA 1.043 53.069 52.037 -0.019 0.000 0.735 49 A CB -0.086 18.898 19.000 -0.027 0.000 0.802 49 A HN 0.486 nan 8.150 nan 0.000 0.467 50 G N -2.633 106.166 108.800 -0.002 0.000 2.192 50 G HA2 0.193 4.151 3.960 -0.004 0.000 0.193 50 G HA3 0.193 4.151 3.960 -0.004 0.000 0.193 50 G C 0.351 175.262 174.900 0.019 0.000 0.999 50 G CA 0.053 45.158 45.100 0.008 0.000 0.659 50 G HN 1.431 nan 8.290 nan 0.000 0.503 51 A N 0.131 122.962 122.820 0.018 0.000 2.371 51 A HA 0.669 4.987 4.320 -0.004 0.000 0.257 51 A C 0.583 178.195 177.584 0.046 0.000 1.089 51 A CA 0.169 52.226 52.037 0.034 0.000 0.794 51 A CB 1.003 20.022 19.000 0.031 0.000 1.029 51 A HN 1.077 nan 8.150 nan 0.000 0.488 52 V N 2.432 122.383 119.914 0.062 0.000 2.372 52 V HA 0.413 4.531 4.120 -0.004 0.000 0.261 52 V C 0.769 176.934 176.094 0.118 0.000 1.055 52 V CA 0.195 62.541 62.300 0.076 0.000 0.930 52 V CB 0.314 32.177 31.823 0.067 0.000 1.031 52 V HN 0.990 nan 8.190 nan 0.000 0.479 53 A N 7.543 130.448 122.820 0.142 0.000 2.252 53 A HA 0.798 5.116 4.320 -0.004 0.000 0.309 53 A C -0.567 177.235 177.584 0.363 0.000 1.285 53 A CA -0.366 51.817 52.037 0.244 0.000 0.900 53 A CB 0.237 19.338 19.000 0.169 0.000 1.157 53 A HN 0.794 nan 8.150 nan 0.000 0.536 54 L N 2.347 123.783 121.223 0.355 0.000 2.365 54 L HA 0.338 4.675 4.340 -0.004 0.000 0.273 54 L C -0.467 176.337 176.870 -0.109 0.000 1.000 54 L CA -0.939 54.043 54.840 0.237 0.000 0.819 54 L CB 1.667 43.880 42.059 0.257 0.000 1.284 54 L HN 0.777 nan 8.230 nan 0.000 0.418 55 Y N 1.830 121.871 120.300 -0.432 0.000 2.620 55 Y HA 0.400 4.947 4.550 -0.004 0.000 0.330 55 Y C 0.419 176.163 175.900 -0.261 0.000 1.186 55 Y CA -0.042 57.608 58.100 -0.751 0.000 1.467 55 Y CB 0.935 39.137 38.460 -0.430 0.000 1.262 55 Y HN 0.535 nan 8.280 nan 0.000 0.550 56 G N 5.307 113.432 108.800 -1.125 0.000 2.737 56 G HA2 0.299 4.257 3.960 -0.004 0.000 0.290 56 G HA3 0.299 4.257 3.960 -0.004 0.000 0.290 56 G C -2.088 172.131 174.900 -1.135 0.000 1.482 56 G CA -0.803 43.723 45.100 -0.956 0.000 1.017 56 G HN 0.633 nan 8.290 nan 0.000 0.529 57 D N 2.259 122.249 120.400 -0.684 0.000 2.427 57 D HA 0.359 4.997 4.640 -0.004 0.000 0.226 57 D C 0.062 176.383 176.300 0.036 0.000 1.076 57 D CA -0.870 52.913 54.000 -0.362 0.000 0.849 57 D CB 0.563 41.281 40.800 -0.137 0.000 1.052 57 D HN 0.084 nan 8.370 nan 0.000 0.515 58 F N 1.756 121.585 119.950 -0.203 0.000 2.664 58 F HA 0.061 4.586 4.527 -0.005 0.000 0.301 58 F C 2.336 178.067 175.800 -0.116 0.000 1.126 58 F CA -0.206 57.701 58.000 -0.154 0.000 1.373 58 F CB -0.904 37.992 39.000 -0.173 0.000 1.042 58 F HN 0.392 nan 8.300 nan 0.000 0.535 59 S N -0.654 115.095 115.700 0.081 0.000 2.474 59 S HA -0.043 4.425 4.470 -0.004 0.000 0.235 59 S C 0.791 175.411 174.600 0.033 0.000 0.997 59 S CA 0.509 58.731 58.200 0.036 0.000 0.949 59 S CB -0.997 62.221 63.200 0.030 0.000 0.766 59 S HN 0.352 nan 8.310 nan 0.000 0.517 60 C N -1.908 117.416 119.300 0.041 0.000 3.312 60 C HA 0.573 5.031 4.460 -0.004 0.000 0.332 60 C C 1.002 176.012 174.990 0.033 0.000 1.340 60 C CA -0.539 58.502 59.018 0.037 0.000 1.265 60 C CB 1.066 28.834 27.740 0.046 0.000 1.563 60 C HN 0.361 nan 8.230 nan 0.000 0.471 61 E N 0.876 121.096 120.200 0.034 0.000 2.114 61 E HA -0.231 4.117 4.350 -0.004 0.000 0.199 61 E C 1.595 178.218 176.600 0.039 0.000 1.008 61 E CA 2.641 59.062 56.400 0.034 0.000 0.810 61 E CB -0.071 29.659 29.700 0.050 0.000 0.739 61 E HN 0.841 nan 8.360 nan 0.000 0.456 62 T N -0.324 114.257 114.554 0.046 0.000 2.684 62 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 62 T C 1.754 176.497 174.700 0.071 0.000 1.036 62 T CA 1.292 63.422 62.100 0.050 0.000 1.148 62 T CB -0.674 68.224 68.868 0.050 0.000 0.863 62 T HN 0.419 nan 8.240 nan 0.000 0.436 63 G N 1.278 110.130 108.800 0.086 0.000 2.418 63 G HA2 0.025 3.983 3.960 -0.004 0.000 0.217 63 G HA3 0.025 3.983 3.960 -0.004 0.000 0.217 63 G C 0.823 175.823 174.900 0.167 0.000 1.158 63 G CA 0.218 45.390 45.100 0.121 0.000 0.771 63 G HN 0.443 nan 8.290 nan 0.000 0.545 67 F N 2.003 121.981 119.950 0.046 0.000 2.102 67 F HA 0.001 4.526 4.527 -0.003 0.000 0.298 67 F C 1.829 177.654 175.800 0.041 0.000 1.105 67 F CA 2.274 60.314 58.000 0.066 0.000 1.239 67 F CB -0.255 38.859 39.000 0.190 0.000 0.991 67 F HN 0.231 nan 8.300 nan 0.000 0.474 68 I N 0.425 120.919 120.570 -0.128 0.000 2.208 68 I HA -0.327 3.841 4.170 -0.004 0.000 0.245 68 I C 2.075 178.039 176.117 -0.254 0.000 1.097 68 I CA 1.585 62.744 61.300 -0.236 0.000 1.363 68 I CB -0.644 37.301 38.000 -0.093 0.000 1.051 68 I HN 0.123 nan 8.210 nan 0.000 0.413 69 D N 0.644 120.943 120.400 -0.169 0.000 2.104 69 D HA -0.189 4.449 4.640 -0.004 0.000 0.194 69 D C 2.036 178.246 176.300 -0.149 0.000 0.994 69 D CA 1.211 55.132 54.000 -0.131 0.000 0.830 69 D CB -0.361 40.392 40.800 -0.078 0.000 0.959 69 D HN 0.183 nan 8.370 nan 0.000 0.452 70 L N 0.667 121.785 121.223 -0.175 0.000 2.017 70 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 70 L C 2.183 178.913 176.870 -0.233 0.000 1.073 70 L CA 1.265 56.010 54.840 -0.160 0.000 0.745 70 L CB -0.746 41.247 42.059 -0.110 0.000 0.894 70 L HN 0.004 nan 8.230 nan 0.000 0.432 71 L N -0.156 120.799 121.223 -0.448 0.000 2.012 71 L HA -0.238 4.099 4.340 -0.004 0.000 0.210 71 L C 2.389 179.137 176.870 -0.203 0.000 1.073 71 L CA 1.908 56.510 54.840 -0.398 0.000 0.748 71 L CB -0.694 41.008 42.059 -0.596 0.000 0.891 71 L HN 0.260 nan 8.230 nan 0.000 0.431 72 K N -1.197 119.096 120.400 -0.178 0.000 2.439 72 K HA -0.078 4.240 4.320 -0.004 0.000 0.197 72 K C 1.831 178.385 176.600 -0.076 0.000 1.041 72 K CA 1.291 57.515 56.287 -0.105 0.000 0.970 72 K CB -0.247 32.199 32.500 -0.090 0.000 0.773 72 K HN 0.650 nan 8.250 nan 0.000 0.479 73 T N -1.376 113.131 114.554 -0.079 0.000 3.023 73 T HA -0.047 4.301 4.350 -0.004 0.000 0.266 73 T C 1.734 176.411 174.700 -0.039 0.000 1.093 73 T CA 0.509 62.579 62.100 -0.051 0.000 1.129 73 T CB 0.145 68.987 68.868 -0.043 0.000 0.899 73 T HN -0.003 nan 8.240 nan 0.000 0.491 74 Q N 0.719 120.491 119.800 -0.047 0.000 2.163 74 Q HA 0.226 4.564 4.340 -0.004 0.000 0.198 74 Q C 0.976 176.963 176.000 -0.022 0.000 0.954 74 Q CA 0.925 56.712 55.803 -0.028 0.000 0.851 74 Q CB 0.056 28.777 28.738 -0.028 0.000 0.928 74 Q HN 0.555 nan 8.270 nan 0.000 0.459 75 T N -0.804 113.731 114.554 -0.032 0.000 2.923 75 T HA 0.260 4.608 4.350 -0.004 0.000 0.311 75 T C -0.060 174.623 174.700 -0.029 0.000 1.183 75 T CA -0.184 61.902 62.100 -0.023 0.000 1.020 75 T CB 1.400 70.258 68.868 -0.016 0.000 1.165 75 T HN 0.083 nan 8.240 nan 0.000 0.482 76 S N 1.625 117.311 115.700 -0.022 0.000 2.557 76 S HA 0.401 4.869 4.470 -0.004 0.000 0.223 76 S C 0.487 175.072 174.600 -0.024 0.000 0.969 76 S CA 0.210 58.395 58.200 -0.024 0.000 0.927 76 S CB -0.227 62.960 63.200 -0.021 0.000 0.806 76 S HN 0.990 nan 8.310 nan 0.000 0.489 77 S N 0.411 116.098 115.700 -0.020 0.000 2.579 77 S HA 0.808 5.276 4.470 -0.004 0.000 0.272 77 S C -1.294 173.296 174.600 -0.016 0.000 1.141 77 S CA -0.930 57.258 58.200 -0.021 0.000 0.843 77 S CB 1.372 64.563 63.200 -0.015 0.000 1.122 77 S HN 0.291 nan 8.310 nan 0.000 0.468 78 L N 1.555 122.766 121.223 -0.020 0.000 2.431 78 L HA 0.614 4.952 4.340 -0.004 0.000 0.266 78 L C 0.813 177.674 176.870 -0.016 0.000 0.978 78 L CA -0.928 53.903 54.840 -0.015 0.000 0.822 78 L CB 2.278 44.324 42.059 -0.022 0.000 1.310 78 L HN 0.841 nan 8.230 nan 0.000 0.409 79 R N 2.444 122.940 120.500 -0.006 0.000 2.093 79 R HA 0.391 4.729 4.340 -0.004 0.000 0.224 79 R C -0.017 176.265 176.300 -0.031 0.000 1.101 79 R CA 1.367 57.465 56.100 -0.004 0.000 0.979 79 R CB 0.285 30.600 30.300 0.025 0.000 0.877 79 R HN 0.744 nan 8.270 nan 0.000 0.441 80 A N -1.289 121.503 122.820 -0.047 0.000 2.601 80 A HA 0.608 4.926 4.320 -0.004 0.000 0.291 80 A C -1.750 175.787 177.584 -0.078 0.000 1.075 80 A CA -0.655 51.341 52.037 -0.068 0.000 0.671 80 A CB 1.592 20.538 19.000 -0.091 0.000 1.277 80 A HN -0.056 nan 8.150 nan 0.000 0.417 81 V N 0.943 120.790 119.914 -0.111 0.000 2.444 81 V HA 0.527 4.645 4.120 -0.004 0.000 0.294 81 V C -0.667 175.276 176.094 -0.251 0.000 1.022 81 V CA -0.553 61.634 62.300 -0.188 0.000 0.850 81 V CB 1.589 33.269 31.823 -0.237 0.000 0.992 81 V HN 0.734 nan 8.190 nan 0.000 0.426 82 V N 4.665 124.446 119.914 -0.221 0.000 2.311 82 V HA 0.350 4.468 4.120 -0.004 0.000 0.275 82 V C -0.031 175.972 176.094 -0.152 0.000 1.022 82 V CA -0.683 61.531 62.300 -0.144 0.000 0.830 82 V CB 0.833 32.625 31.823 -0.052 0.000 1.012 82 V HN 0.801 nan 8.190 nan 0.000 0.452 83 H N 4.281 123.406 119.070 0.091 0.000 3.118 83 H HA 0.115 4.670 4.556 -0.003 0.000 0.266 83 H C 0.892 176.293 175.328 0.122 0.000 1.465 83 H CA 0.203 56.333 56.048 0.135 0.000 1.460 83 H CB 0.271 30.155 29.762 0.204 0.000 1.661 83 H HN 0.722 nan 8.280 nan 0.000 0.516 84 N N 2.065 120.874 118.700 0.182 0.000 2.368 84 N HA 0.019 4.757 4.740 -0.004 0.000 0.178 84 N C 0.487 176.086 175.510 0.149 0.000 1.076 84 N CA 0.027 53.160 53.050 0.138 0.000 0.889 84 N CB 0.445 38.990 38.487 0.095 0.000 1.040 84 N HN 0.454 nan 8.380 nan 0.000 0.463 85 A N 0.213 123.139 122.820 0.178 0.000 2.567 85 A HA 0.348 4.666 4.320 -0.004 0.000 0.240 85 A C 0.071 177.803 177.584 0.245 0.000 1.053 85 A CA 0.408 52.544 52.037 0.163 0.000 0.755 85 A CB -0.153 18.962 19.000 0.192 0.000 0.978 85 A HN 0.266 nan 8.150 nan 0.000 0.507 86 S N 1.232 117.076 115.700 0.241 0.000 2.546 86 S HA 0.545 5.013 4.470 -0.004 0.000 0.272 86 S C -1.188 173.647 174.600 0.393 0.000 1.140 86 S CA -0.580 57.852 58.200 0.385 0.000 0.920 86 S CB 1.359 64.689 63.200 0.217 0.000 1.083 86 S HN 0.824 nan 8.310 nan 0.000 0.476 87 E N 2.884 123.434 120.200 0.582 0.000 2.260 87 E HA 0.373 4.721 4.350 -0.004 0.000 0.266 87 E C -1.876 174.967 176.600 0.406 0.000 0.887 87 E CA -0.596 55.990 56.400 0.310 0.000 0.777 87 E CB 1.057 30.815 29.700 0.098 0.000 1.205 87 E HN 0.632 nan 8.360 nan 0.000 0.414 88 W N 6.759 128.119 121.300 0.100 0.000 2.433 88 W HA 0.557 5.215 4.660 -0.004 0.000 0.315 88 W C -1.792 174.692 176.519 -0.058 0.000 1.087 88 W CA -0.450 56.853 57.345 -0.069 0.000 1.205 88 W CB 0.619 29.815 29.460 -0.440 0.000 1.288 88 W HN 0.407 nan 8.180 nan 0.000 0.504 89 L N 5.855 126.367 121.223 -1.184 0.000 2.408 89 L HA 0.667 5.005 4.340 -0.004 0.000 0.268 89 L C 0.437 176.383 176.870 -1.541 0.000 0.986 89 L CA -1.399 52.776 54.840 -1.109 0.000 0.820 89 L CB 1.658 43.441 42.059 -0.460 0.000 1.303 89 L HN 0.608 nan 8.230 nan 0.000 0.411 90 A N 1.659 123.722 122.820 -1.262 0.000 2.466 90 A HA 0.148 4.465 4.320 -0.004 0.000 0.238 90 A C 0.306 177.722 177.584 -0.279 0.000 1.074 90 A CA -0.043 51.659 52.037 -0.559 0.000 0.774 90 A CB 0.035 18.944 19.000 -0.151 0.000 1.015 90 A HN 0.793 nan 8.150 nan 0.000 0.498 91 E N 1.558 121.689 120.200 -0.114 0.000 2.261 91 E HA 0.095 4.443 4.350 -0.004 0.000 0.308 91 E C -0.486 176.086 176.600 -0.047 0.000 1.400 91 E CA -0.078 56.274 56.400 -0.080 0.000 1.542 91 E CB -0.349 29.318 29.700 -0.055 0.000 1.369 91 E HN 0.597 nan 8.360 nan 0.000 0.493 92 T N 3.084 117.604 114.554 -0.057 0.000 2.853 92 T HA 0.089 4.437 4.350 -0.004 0.000 0.298 92 T C -2.209 172.479 174.700 -0.019 0.000 0.978 92 T CA -1.294 60.789 62.100 -0.029 0.000 1.152 92 T CB 0.395 69.243 68.868 -0.033 0.000 0.914 92 T HN 0.105 nan 8.240 nan 0.000 0.539 93 P HA 0.162 nan 4.420 nan 0.000 0.262 93 P C 1.104 178.401 177.300 -0.005 0.000 1.182 93 P CA 0.922 64.019 63.100 -0.006 0.000 0.761 93 P CB 0.240 31.939 31.700 -0.001 0.000 0.795 94 G N 2.892 111.690 108.800 -0.003 0.000 2.199 94 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.254 94 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.254 94 G C 0.557 175.456 174.900 -0.002 0.000 0.982 94 G CA 0.056 45.156 45.100 -0.001 0.000 0.632 94 G HN 0.590 nan 8.290 nan 0.000 0.529 95 E N -0.361 119.836 120.200 -0.006 0.000 2.660 95 E HA 0.257 4.605 4.350 -0.004 0.000 0.216 95 E C 1.498 178.095 176.600 -0.004 0.000 0.986 95 E CA 0.117 56.513 56.400 -0.008 0.000 1.037 95 E CB 0.334 30.022 29.700 -0.019 0.000 1.041 95 E HN 0.493 nan 8.360 nan 0.000 0.480 96 E N 1.386 121.587 120.200 0.002 0.000 2.077 96 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 96 E C 2.034 178.678 176.600 0.072 0.000 0.989 96 E CA 1.480 57.887 56.400 0.013 0.000 0.800 96 E CB -0.099 29.605 29.700 0.007 0.000 0.746 96 E HN 0.261 nan 8.360 nan 0.000 0.452 97 A N 1.334 124.196 122.820 0.071 0.000 1.873 97 A HA -0.211 4.106 4.320 -0.004 0.000 0.215 97 A C 1.683 179.313 177.584 0.076 0.000 1.186 97 A CA 1.752 53.844 52.037 0.092 0.000 0.616 97 A CB -0.530 18.495 19.000 0.042 0.000 0.823 97 A HN 0.102 nan 8.150 nan 0.000 0.442 98 D N 0.380 120.805 120.400 0.041 0.000 2.104 98 D HA -0.150 4.487 4.640 -0.004 0.000 0.194 98 D C 1.620 177.946 176.300 0.044 0.000 0.994 98 D CA 1.505 55.523 54.000 0.030 0.000 0.830 98 D CB -0.453 40.354 40.800 0.012 0.000 0.959 98 D HN 0.381 nan 8.370 nan 0.000 0.452 99 N N 0.297 119.018 118.700 0.035 0.000 2.120 99 N HA -0.116 4.622 4.740 -0.004 0.000 0.188 99 N C 1.732 177.311 175.510 0.115 0.000 1.024 99 N CA 0.326 53.387 53.050 0.018 0.000 0.852 99 N CB -0.711 37.740 38.487 -0.059 0.000 1.003 99 N HN 0.290 nan 8.380 nan 0.000 0.424 100 F N 1.561 121.496 119.950 -0.025 0.000 2.095 100 F HA -0.249 4.276 4.527 -0.004 0.000 0.298 100 F C 1.920 177.744 175.800 0.040 0.000 1.104 100 F CA 1.006 59.009 58.000 0.005 0.000 1.232 100 F CB 0.022 39.017 39.000 -0.008 0.000 0.987 100 F HN 0.039 nan 8.300 nan 0.000 0.475 101 T N 0.362 114.999 114.554 0.139 0.000 2.746 101 T HA -0.204 4.144 4.350 -0.004 0.000 0.267 101 T C 1.157 175.951 174.700 0.158 0.000 1.039 101 T CA 0.651 62.801 62.100 0.083 0.000 1.142 101 T CB -0.330 68.553 68.868 0.025 0.000 0.866 101 T HN 0.219 nan 8.240 nan 0.000 0.444 105 S N 0.497 116.006 115.700 -0.318 0.000 2.368 105 S HA -0.061 4.407 4.470 -0.004 0.000 0.224 105 S C 1.738 176.146 174.600 -0.320 0.000 1.029 105 S CA 2.034 59.992 58.200 -0.403 0.000 0.988 105 S CB -0.478 62.651 63.200 -0.119 0.000 0.838 105 S HN 0.259 nan 8.310 nan 0.000 0.462 106 V N 1.269 121.038 119.914 -0.242 0.000 2.346 106 V HA -0.003 4.115 4.120 -0.004 0.000 0.244 106 V C 1.127 177.176 176.094 -0.076 0.000 1.037 106 V CA 1.328 63.558 62.300 -0.117 0.000 1.029 106 V CB -0.810 30.927 31.823 -0.145 0.000 0.663 106 V HN 0.547 nan 8.190 nan 0.000 0.454 110 A N 0.969 123.572 122.820 -0.361 0.000 1.858 110 A HA 0.049 4.367 4.320 -0.004 0.000 0.216 110 A C -0.556 176.791 177.584 -0.395 0.000 1.190 110 A CA 2.223 53.980 52.037 -0.467 0.000 0.617 110 A CB -1.791 16.725 19.000 -0.807 0.000 0.827 110 A HN 0.437 nan 8.150 nan 0.000 0.443 111 P HA -0.181 nan 4.420 nan 0.000 0.215 111 P C 1.473 178.558 177.300 -0.358 0.000 1.153 111 P CA 1.310 63.973 63.100 -0.729 0.000 0.853 111 P CB -0.197 31.002 31.700 -0.835 0.000 0.788 112 Y N 0.517 120.661 120.300 -0.259 0.000 2.114 112 Y HA -0.198 4.350 4.550 -0.003 0.000 0.284 112 Y C 2.085 177.987 175.900 0.005 0.000 1.143 112 Y CA 1.613 59.702 58.100 -0.017 0.000 1.135 112 Y CB -1.105 37.366 38.460 0.017 0.000 0.980 112 Y HN -0.228 nan 8.280 nan 0.000 0.499 113 L N -0.400 120.819 121.223 -0.008 0.000 2.056 113 L HA -0.222 4.116 4.340 -0.004 0.000 0.207 113 L C 2.481 179.383 176.870 0.052 0.000 1.078 113 L CA 1.474 56.320 54.840 0.009 0.000 0.749 113 L CB -0.594 41.537 42.059 0.121 0.000 0.901 113 L HN 0.296 nan 8.230 nan 0.000 0.433 114 I N 0.049 120.623 120.570 0.007 0.000 2.163 114 I HA -0.309 3.859 4.170 -0.004 0.000 0.243 114 I C 2.253 178.404 176.117 0.056 0.000 1.085 114 I CA 1.227 62.580 61.300 0.088 0.000 1.347 114 I CB -0.434 37.678 38.000 0.186 0.000 1.044 114 I HN 0.350 nan 8.210 nan 0.000 0.408 115 N N 0.905 119.561 118.700 -0.072 0.000 2.084 115 N HA -0.140 4.598 4.740 -0.004 0.000 0.190 115 N C 1.947 177.481 175.510 0.041 0.000 1.030 115 N CA 1.284 54.255 53.050 -0.133 0.000 0.849 115 N CB -0.509 37.458 38.487 -0.868 0.000 1.012 115 N HN 0.289 nan 8.380 nan 0.000 0.423 116 L N 0.350 121.531 121.223 -0.071 0.000 2.017 116 L HA -0.173 4.164 4.340 -0.004 0.000 0.208 116 L C 2.150 178.924 176.870 -0.160 0.000 1.073 116 L CA 1.222 56.021 54.840 -0.068 0.000 0.745 116 L CB -0.357 41.460 42.059 -0.404 0.000 0.894 116 L HN 0.345 nan 8.230 nan 0.000 0.432 117 H N -1.998 117.066 119.070 -0.009 0.000 2.502 117 H HA 0.015 4.568 4.556 -0.004 0.000 0.283 117 H C 1.904 177.216 175.328 -0.028 0.000 1.015 117 H CA 1.015 57.052 56.048 -0.019 0.000 1.298 117 H CB 0.136 29.883 29.762 -0.026 0.000 1.411 117 H HN 0.401 nan 8.280 nan 0.000 0.556 118 C N 0.308 119.647 119.300 0.065 0.000 2.906 118 C HA 0.081 4.538 4.460 -0.004 0.000 0.274 118 C C 2.425 177.377 174.990 -0.064 0.000 1.257 118 C CA -0.499 58.526 59.018 0.011 0.000 1.695 118 C CB 0.069 27.826 27.740 0.030 0.000 1.958 118 C HN 0.569 nan 8.230 nan 0.000 0.619 119 E N 2.319 122.444 120.200 -0.126 0.000 2.097 119 E HA -0.213 4.135 4.350 -0.004 0.000 0.196 119 E C -0.860 175.591 176.600 -0.248 0.000 1.000 119 E CA 1.651 57.840 56.400 -0.351 0.000 0.804 119 E CB -0.385 28.944 29.700 -0.618 0.000 0.740 119 E HN 0.419 nan 8.360 nan 0.000 0.454 120 P HA -0.109 nan 4.420 nan 0.000 0.221 120 P C 1.144 178.393 177.300 -0.085 0.000 1.150 120 P CA 0.772 63.808 63.100 -0.107 0.000 0.800 120 P CB 0.051 31.712 31.700 -0.065 0.000 0.787 121 L N -1.569 119.610 121.223 -0.074 0.000 2.056 121 L HA -0.106 4.231 4.340 -0.004 0.000 0.207 121 L C 2.371 179.203 176.870 -0.063 0.000 1.078 121 L CA 1.685 56.491 54.840 -0.056 0.000 0.749 121 L CB -1.484 40.549 42.059 -0.044 0.000 0.901 121 L HN -0.068 nan 8.230 nan 0.000 0.433 122 L N -1.130 120.039 121.223 -0.089 0.000 2.072 122 L HA -0.143 4.194 4.340 -0.004 0.000 0.205 122 L C 2.408 179.223 176.870 -0.093 0.000 1.079 122 L CA 1.548 56.335 54.840 -0.089 0.000 0.752 122 L CB -0.849 41.141 42.059 -0.115 0.000 0.906 122 L HN 0.421 nan 8.230 nan 0.000 0.436 123 T N -3.081 111.399 114.554 -0.122 0.000 3.113 123 T HA 0.031 4.379 4.350 -0.004 0.000 0.263 123 T C 1.652 176.313 174.700 -0.065 0.000 1.143 123 T CA 0.659 62.698 62.100 -0.102 0.000 1.090 123 T CB -0.112 68.679 68.868 -0.129 0.000 0.922 123 T HN 0.269 nan 8.240 nan 0.000 0.521 124 A N 0.885 123.671 122.820 -0.057 0.000 2.206 124 A HA 0.367 4.685 4.320 -0.004 0.000 0.211 124 A C 1.467 179.034 177.584 -0.027 0.000 1.158 124 A CA 0.215 52.230 52.037 -0.038 0.000 0.761 124 A CB -0.268 18.712 19.000 -0.034 0.000 0.801 124 A HN 0.493 nan 8.150 nan 0.000 0.473 125 S N -0.968 114.715 115.700 -0.029 0.000 2.489 125 S HA 0.312 4.780 4.470 -0.004 0.000 0.291 125 S C 0.782 175.373 174.600 -0.015 0.000 1.151 125 S CA -0.340 57.851 58.200 -0.016 0.000 1.082 125 S CB 1.362 64.554 63.200 -0.012 0.000 1.019 125 S HN 0.466 nan 8.310 nan 0.000 0.492 126 E N 2.741 122.938 120.200 -0.005 0.000 2.110 126 E HA -0.025 4.322 4.350 -0.004 0.000 0.193 126 E C -0.255 176.344 176.600 -0.001 0.000 0.988 126 E CA 0.918 57.316 56.400 -0.003 0.000 0.804 126 E CB 0.248 29.949 29.700 0.002 0.000 0.745 126 E HN 0.494 nan 8.360 nan 0.000 0.458 127 V N 0.603 120.518 119.914 0.002 0.000 2.495 127 V HA 0.644 4.762 4.120 -0.004 0.000 0.298 127 V C -0.514 175.576 176.094 -0.006 0.000 1.031 127 V CA -0.405 61.896 62.300 0.001 0.000 0.871 127 V CB 1.443 33.271 31.823 0.009 0.000 0.988 127 V HN 0.217 nan 8.190 nan 0.000 0.432 128 A N 3.730 126.542 122.820 -0.014 0.000 2.422 128 A HA 0.861 5.179 4.320 -0.004 0.000 0.302 128 A C -1.313 176.257 177.584 -0.022 0.000 1.041 128 A CA -0.584 51.439 52.037 -0.023 0.000 0.708 128 A CB 1.545 20.523 19.000 -0.035 0.000 1.257 128 A HN 0.819 nan 8.150 nan 0.000 0.414 129 D N 0.533 120.913 120.400 -0.034 0.000 2.671 129 D HA 0.642 5.280 4.640 -0.004 0.000 0.232 129 D C -0.932 175.334 176.300 -0.055 0.000 1.114 129 D CA -0.113 53.861 54.000 -0.043 0.000 0.858 129 D CB 2.040 42.801 40.800 -0.065 0.000 1.544 129 D HN 0.467 nan 8.370 nan 0.000 0.471 130 I N 1.553 122.083 120.570 -0.067 0.000 2.433 130 I HA 0.468 4.636 4.170 -0.004 0.000 0.292 130 I C -0.930 175.065 176.117 -0.203 0.000 1.001 130 I CA -0.967 60.254 61.300 -0.130 0.000 1.119 130 I CB 1.883 39.806 38.000 -0.129 0.000 1.289 130 I HN 0.024 nan 8.210 nan 0.000 0.438 131 V N 5.258 125.060 119.914 -0.186 0.000 2.483 131 V HA 0.310 4.428 4.120 -0.004 0.000 0.297 131 V C -0.700 175.364 176.094 -0.050 0.000 1.027 131 V CA -0.679 61.538 62.300 -0.138 0.000 0.855 131 V CB 1.473 33.259 31.823 -0.062 0.000 0.995 131 V HN 0.636 nan 8.190 nan 0.000 0.424 132 H N 5.018 124.148 119.070 0.100 0.000 2.594 132 H HA 0.455 5.010 4.556 -0.003 0.000 0.304 132 H C -0.404 174.966 175.328 0.069 0.000 1.068 132 H CA -0.806 55.308 56.048 0.110 0.000 1.308 132 H CB 1.126 30.928 29.762 0.067 0.000 1.409 132 H HN 0.392 nan 8.280 nan 0.000 0.460 133 I N 3.821 124.509 120.570 0.196 0.000 2.301 133 I HA 0.035 4.203 4.170 -0.004 0.000 0.292 133 I C 1.075 177.227 176.117 0.058 0.000 1.046 133 I CA -0.003 61.364 61.300 0.111 0.000 1.282 133 I CB 0.286 38.345 38.000 0.099 0.000 1.409 133 I HN 0.686 nan 8.210 nan 0.000 0.484 134 S N 5.032 120.749 115.700 0.027 0.000 3.798 134 S HA 0.434 4.902 4.470 -0.004 0.000 0.185 134 S C -0.126 174.446 174.600 -0.046 0.000 0.882 134 S CA -0.204 57.966 58.200 -0.050 0.000 1.488 134 S CB 1.270 64.446 63.200 -0.040 0.000 0.639 134 S HN 0.642 nan 8.310 nan 0.000 0.687 135 D N -0.765 119.619 120.400 -0.027 0.000 2.746 135 D HA 0.170 4.808 4.640 -0.004 0.000 0.211 135 D C -1.100 175.223 176.300 0.037 0.000 1.242 135 D CA -0.266 53.752 54.000 0.030 0.000 0.790 135 D CB 1.861 42.700 40.800 0.064 0.000 1.744 135 D HN 0.332 nan 8.370 nan 0.000 0.520 136 D N 2.011 122.446 120.400 0.058 0.000 2.351 136 D HA -0.124 4.514 4.640 -0.004 0.000 0.216 136 D C 1.876 178.215 176.300 0.064 0.000 0.968 136 D CA 0.877 54.904 54.000 0.046 0.000 0.899 136 D CB 0.299 41.127 40.800 0.047 0.000 0.907 136 D HN 0.134 nan 8.370 nan 0.000 0.514 137 V N 0.382 120.360 119.914 0.106 0.000 2.439 137 V HA -0.298 3.820 4.120 -0.004 0.000 0.253 137 V C 2.339 178.488 176.094 0.091 0.000 1.074 137 V CA 2.736 65.117 62.300 0.135 0.000 1.076 137 V CB -0.987 30.975 31.823 0.231 0.000 0.664 137 V HN 0.602 nan 8.190 nan 0.000 0.461 138 T N -2.087 112.497 114.554 0.051 0.000 2.881 138 T HA -0.219 4.128 4.350 -0.004 0.000 0.270 138 T C 1.891 176.607 174.700 0.026 0.000 1.068 138 T CA 1.251 63.368 62.100 0.028 0.000 1.131 138 T CB -0.444 68.424 68.868 0.000 0.000 0.871 138 T HN 0.422 nan 8.240 nan 0.000 0.479 139 R N 1.651 122.164 120.500 0.022 0.000 2.073 139 R HA 0.124 4.462 4.340 -0.004 0.000 0.234 139 R C 2.434 178.751 176.300 0.029 0.000 1.134 139 R CA 1.713 57.821 56.100 0.013 0.000 0.952 139 R CB -0.500 29.798 30.300 -0.004 0.000 0.850 139 R HN 0.576 nan 8.270 nan 0.000 0.433 140 K N -0.702 119.725 120.400 0.045 0.000 2.354 140 K HA 0.145 4.463 4.320 -0.004 0.000 0.194 140 K C 0.213 176.844 176.600 0.052 0.000 1.045 140 K CA 0.677 56.993 56.287 0.049 0.000 1.026 140 K CB 0.521 33.056 32.500 0.059 0.000 0.866 140 K HN 0.238 nan 8.250 nan 0.000 0.530 141 G N 0.147 108.985 108.800 0.062 0.000 2.828 141 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.463 141 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.463 141 G C -0.907 174.051 174.900 0.096 0.000 1.394 141 G CA -0.190 44.953 45.100 0.071 0.000 0.862 141 G HN 0.234 nan 8.290 nan 0.000 0.540 142 S N -1.291 114.470 115.700 0.102 0.000 2.736 142 S HA 0.628 5.096 4.470 -0.004 0.000 0.285 142 S C 1.089 175.723 174.600 0.057 0.000 1.163 142 S CA 0.883 59.155 58.200 0.119 0.000 1.025 142 S CB 1.494 64.835 63.200 0.236 0.000 1.030 142 S HN 1.946 nan 8.310 nan 0.000 0.486 143 S N 4.085 119.800 115.700 0.024 0.000 2.370 143 S HA -0.084 4.384 4.470 -0.004 0.000 0.226 143 S C 1.642 176.207 174.600 -0.058 0.000 1.033 143 S CA 1.579 59.773 58.200 -0.010 0.000 1.011 143 S CB -0.186 63.007 63.200 -0.010 0.000 0.852 143 S HN 0.778 nan 8.310 nan 0.000 0.457 144 K N -0.532 119.786 120.400 -0.137 0.000 2.067 144 K HA 0.054 4.372 4.320 -0.004 0.000 0.203 144 K C 0.482 176.881 176.600 -0.334 0.000 1.048 144 K CA 0.798 56.891 56.287 -0.323 0.000 0.954 144 K CB -0.071 32.052 32.500 -0.628 0.000 0.737 144 K HN 0.453 nan 8.250 nan 0.000 0.444 145 H N 0.877 120.035 119.070 0.147 0.000 2.498 145 H HA 0.173 4.727 4.556 -0.003 0.000 0.239 145 H C 1.141 176.557 175.328 0.147 0.000 1.586 145 H CA -0.050 56.119 56.048 0.201 0.000 1.164 145 H CB -0.126 29.820 29.762 0.305 0.000 1.597 145 H HN 0.152 nan 8.280 nan 0.000 0.516 146 I N 0.372 120.988 120.570 0.077 0.000 2.142 146 I HA -0.265 3.903 4.170 -0.004 0.000 0.240 146 I C 2.555 178.601 176.117 -0.119 0.000 1.078 146 I CA 1.391 62.681 61.300 -0.017 0.000 1.343 146 I CB -0.155 37.795 38.000 -0.083 0.000 1.046 146 I HN 0.357 nan 8.210 nan 0.000 0.405 147 A N 0.196 122.837 122.820 -0.298 0.000 1.877 147 A HA -0.281 4.037 4.320 -0.004 0.000 0.216 147 A C 2.319 179.825 177.584 -0.130 0.000 1.186 147 A CA 1.601 53.217 52.037 -0.703 0.000 0.620 147 A CB -1.125 17.316 19.000 -0.932 0.000 0.822 147 A HN 0.525 nan 8.150 nan 0.000 0.443 148 Y N -0.083 120.197 120.300 -0.034 0.000 2.097 148 Y HA -0.317 4.231 4.550 -0.004 0.000 0.282 148 Y C 2.736 178.724 175.900 0.147 0.000 1.152 148 Y CA 1.755 59.935 58.100 0.133 0.000 1.136 148 Y CB -1.009 37.578 38.460 0.212 0.000 0.975 148 Y HN 0.409 nan 8.280 nan 0.000 0.498 149 C N 0.732 120.124 119.300 0.153 0.000 2.401 149 C HA -0.188 4.270 4.460 -0.004 0.000 0.276 149 C C 2.992 177.981 174.990 -0.002 0.000 1.233 149 C CA 1.704 60.744 59.018 0.037 0.000 1.753 149 C CB -1.877 25.949 27.740 0.144 0.000 2.029 149 C HN 0.744 nan 8.230 nan 0.000 0.478 150 A N 0.142 122.991 122.820 0.048 0.000 1.933 150 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 150 A C 2.347 180.025 177.584 0.156 0.000 1.175 150 A CA 2.768 54.875 52.037 0.116 0.000 0.628 150 A CB -1.294 17.826 19.000 0.200 0.000 0.814 150 A HN 0.819 nan 8.150 nan 0.000 0.444 151 T N -2.591 112.081 114.554 0.197 0.000 2.857 151 T HA -0.076 4.272 4.350 -0.004 0.000 0.266 151 T C 1.806 176.538 174.700 0.052 0.000 1.048 151 T CA 1.290 63.520 62.100 0.216 0.000 1.139 151 T CB -0.191 68.894 68.868 0.362 0.000 0.874 151 T HN 0.299 nan 8.240 nan 0.000 0.455 152 K N 1.605 121.932 120.400 -0.123 0.000 2.148 152 K HA 0.198 4.515 4.320 -0.004 0.000 0.204 152 K C 2.671 179.212 176.600 -0.098 0.000 1.050 152 K CA 1.265 57.422 56.287 -0.218 0.000 0.942 152 K CB -0.804 31.463 32.500 -0.387 0.000 0.724 152 K HN 0.541 nan 8.250 nan 0.000 0.446 153 A N 0.993 123.786 122.820 -0.045 0.000 1.930 153 A HA -0.030 4.288 4.320 -0.004 0.000 0.217 153 A C 2.464 180.043 177.584 -0.008 0.000 1.175 153 A CA 1.811 53.840 52.037 -0.014 0.000 0.627 153 A CB -0.937 18.069 19.000 0.009 0.000 0.815 153 A HN 0.360 nan 8.150 nan 0.000 0.443 154 G N -0.060 108.747 108.800 0.011 0.000 2.418 154 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.217 154 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.217 154 G C 1.469 176.346 174.900 -0.038 0.000 1.158 154 G CA 1.249 46.354 45.100 0.007 0.000 0.771 154 G HN 0.481 nan 8.290 nan 0.000 0.545 155 L N 0.767 121.950 121.223 -0.066 0.000 2.046 155 L HA 0.040 4.378 4.340 -0.004 0.000 0.208 155 L C 2.572 179.361 176.870 -0.136 0.000 1.077 155 L CA 1.975 56.722 54.840 -0.155 0.000 0.747 155 L CB -0.684 41.284 42.059 -0.151 0.000 0.896 155 L HN 0.371 nan 8.230 nan 0.000 0.432 156 E N -1.225 118.942 120.200 -0.055 0.000 2.153 156 E HA -0.213 4.134 4.350 -0.004 0.000 0.194 156 E C 2.235 178.843 176.600 0.013 0.000 0.988 156 E CA 1.177 57.576 56.400 -0.002 0.000 0.811 156 E CB -0.186 29.514 29.700 0.001 0.000 0.746 156 E HN 0.550 nan 8.360 nan 0.000 0.466 157 S N 0.739 116.433 115.700 -0.010 0.000 2.382 157 S HA -0.101 4.367 4.470 -0.004 0.000 0.228 157 S C 2.003 176.607 174.600 0.007 0.000 1.027 157 S CA 0.643 58.839 58.200 -0.007 0.000 0.991 157 S CB -0.154 63.032 63.200 -0.023 0.000 0.823 157 S HN 0.182 nan 8.310 nan 0.000 0.469 158 L N 0.944 122.169 121.223 0.004 0.000 2.127 158 L HA -0.123 4.214 4.340 -0.004 0.000 0.211 158 L C 2.711 179.757 176.870 0.294 0.000 1.089 158 L CA 1.565 56.472 54.840 0.111 0.000 0.757 158 L CB -1.367 40.709 42.059 0.028 0.000 0.899 158 L HN 0.344 nan 8.230 nan 0.000 0.434 159 T N 0.506 115.226 114.554 0.277 0.000 2.684 159 T HA -0.182 4.166 4.350 -0.004 0.000 0.267 159 T C 1.972 176.766 174.700 0.157 0.000 1.036 159 T CA 1.386 63.680 62.100 0.322 0.000 1.148 159 T CB -0.268 68.757 68.868 0.262 0.000 0.863 159 T HN 0.231 nan 8.240 nan 0.000 0.436 160 L N 0.543 121.815 121.223 0.081 0.000 2.056 160 L HA -0.055 4.283 4.340 -0.004 0.000 0.207 160 L C 2.849 179.712 176.870 -0.011 0.000 1.078 160 L CA 0.982 55.837 54.840 0.026 0.000 0.749 160 L CB -0.492 41.569 42.059 0.004 0.000 0.901 160 L HN 0.225 nan 8.230 nan 0.000 0.433 161 S N -0.627 115.046 115.700 -0.045 0.000 2.377 161 S HA -0.021 4.447 4.470 -0.004 0.000 0.223 161 S C 1.764 176.205 174.600 -0.265 0.000 1.030 161 S CA 0.839 58.939 58.200 -0.166 0.000 0.970 161 S CB -0.225 62.827 63.200 -0.246 0.000 0.830 161 S HN 0.186 nan 8.310 nan 0.000 0.473 162 F N 2.213 122.064 119.950 -0.166 0.000 2.234 162 F HA 0.038 4.563 4.527 -0.003 0.000 0.299 162 F C 2.496 178.138 175.800 -0.263 0.000 1.087 162 F CA 0.525 58.288 58.000 -0.394 0.000 1.340 162 F CB -0.787 37.972 39.000 -0.401 0.000 1.031 162 F HN 0.165 nan 8.300 nan 0.000 0.500 163 A N 0.045 122.902 122.820 0.061 0.000 1.908 163 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 163 A C 2.444 180.049 177.584 0.035 0.000 1.181 163 A CA 1.957 54.026 52.037 0.053 0.000 0.627 163 A CB -1.277 17.742 19.000 0.033 0.000 0.818 163 A HN 0.310 nan 8.150 nan 0.000 0.445 164 A N -0.661 122.153 122.820 -0.010 0.000 1.873 164 A HA -0.125 4.193 4.320 -0.004 0.000 0.215 164 A C 2.286 179.876 177.584 0.010 0.000 1.186 164 A CA 1.644 53.674 52.037 -0.012 0.000 0.616 164 A CB -0.466 18.509 19.000 -0.042 0.000 0.823 164 A HN 0.528 nan 8.150 nan 0.000 0.442 165 R N -1.822 118.655 120.500 -0.038 0.000 2.090 165 R HA -0.051 4.287 4.340 -0.004 0.000 0.228 165 R C 1.048 177.530 176.300 0.302 0.000 1.110 165 R CA 1.326 57.448 56.100 0.037 0.000 0.973 165 R CB -0.194 30.040 30.300 -0.109 0.000 0.869 165 R HN 0.450 nan 8.270 nan 0.000 0.440 166 F N 0.536 120.535 119.950 0.082 0.000 2.765 166 F HA 0.359 4.885 4.527 -0.002 0.000 0.302 166 F C 0.862 176.683 175.800 0.034 0.000 1.111 166 F CA -0.813 57.229 58.000 0.070 0.000 1.359 166 F CB -0.661 38.398 39.000 0.099 0.000 1.097 166 F HN -0.039 nan 8.300 nan 0.000 0.577 167 A N 2.088 125.030 122.820 0.204 0.000 2.445 167 A HA 0.334 4.652 4.320 -0.004 0.000 0.242 167 A C -0.976 176.656 177.584 0.080 0.000 1.075 167 A CA -0.648 51.452 52.037 0.105 0.000 0.777 167 A CB -0.211 18.823 19.000 0.057 0.000 1.013 167 A HN 0.080 nan 8.150 nan 0.000 0.493 168 P HA 0.119 nan 4.420 nan 0.000 0.261 168 P C 0.807 178.128 177.300 0.034 0.000 1.268 168 P CA 0.371 63.495 63.100 0.040 0.000 0.833 168 P CB 0.220 31.939 31.700 0.031 0.000 1.231 169 L N -0.782 120.457 121.223 0.028 0.000 2.341 169 L HA 0.112 4.449 4.340 -0.004 0.000 0.214 169 L C 0.588 177.458 176.870 0.001 0.000 1.115 169 L CA 0.531 55.371 54.840 0.001 0.000 0.820 169 L CB 0.063 42.103 42.059 -0.032 0.000 0.944 169 L HN -0.240 nan 8.230 nan 0.000 0.452 170 V N 0.189 120.128 119.914 0.042 0.000 2.525 170 V HA 0.251 4.368 4.120 -0.004 0.000 0.299 170 V C -0.343 175.807 176.094 0.093 0.000 1.034 170 V CA -1.044 61.292 62.300 0.059 0.000 0.863 170 V CB 1.824 33.698 31.823 0.085 0.000 0.999 170 V HN 0.075 nan 8.190 nan 0.000 0.423 171 K N 3.063 123.487 120.400 0.040 0.000 2.205 171 K HA 0.718 5.036 4.320 -0.004 0.000 0.279 171 K C -1.012 175.595 176.600 0.012 0.000 1.027 171 K CA -0.482 55.816 56.287 0.018 0.000 0.932 171 K CB 1.851 34.339 32.500 -0.021 0.000 1.032 171 K HN 0.452 nan 8.250 nan 0.000 0.466 172 V N 3.674 123.592 119.914 0.008 0.000 2.482 172 V HA 0.338 4.456 4.120 -0.004 0.000 0.295 172 V C -0.611 175.461 176.094 -0.037 0.000 1.026 172 V CA -0.966 61.317 62.300 -0.028 0.000 0.856 172 V CB 1.451 33.289 31.823 0.025 0.000 1.001 172 V HN 0.815 nan 8.190 nan 0.000 0.424 173 N N 2.146 120.800 118.700 -0.077 0.000 2.525 173 N HA 0.702 5.439 4.740 -0.004 0.000 0.270 173 N C -0.365 175.137 175.510 -0.012 0.000 1.321 173 N CA -0.396 52.640 53.050 -0.023 0.000 0.797 173 N CB 2.982 41.459 38.487 -0.016 0.000 1.529 173 N HN 0.788 nan 8.380 nan 0.000 0.491 174 G N -0.064 108.764 108.800 0.047 0.000 2.511 174 G HA2 0.776 4.734 3.960 -0.004 0.000 0.318 174 G HA3 0.776 4.734 3.960 -0.004 0.000 0.318 174 G C -0.904 174.033 174.900 0.063 0.000 1.210 174 G CA -0.472 44.676 45.100 0.080 0.000 0.969 174 G HN 0.414 nan 8.290 nan 0.000 0.484 175 I N 0.475 121.085 120.570 0.067 0.000 2.498 175 I HA 0.540 4.708 4.170 -0.004 0.000 0.290 175 I C -0.005 176.142 176.117 0.050 0.000 1.032 175 I CA -0.975 60.358 61.300 0.055 0.000 1.073 175 I CB 2.465 40.498 38.000 0.054 0.000 1.251 175 I HN 0.544 nan 8.210 nan 0.000 0.426 176 A N 7.909 130.750 122.820 0.037 0.000 2.664 176 A HA 0.709 5.027 4.320 -0.004 0.000 0.338 176 A C -2.733 174.872 177.584 0.035 0.000 1.280 176 A CA -1.488 50.567 52.037 0.029 0.000 0.809 176 A CB 0.018 19.026 19.000 0.014 0.000 1.114 176 A HN 0.309 nan 8.150 nan 0.000 0.479 177 P HA 0.440 nan 4.420 nan 0.000 0.282 177 P C -0.023 177.317 177.300 0.067 0.000 1.249 177 P CA -0.171 62.961 63.100 0.054 0.000 0.806 177 P CB 1.381 33.117 31.700 0.059 0.000 0.984 178 A N 3.377 126.236 122.820 0.066 0.000 2.388 178 A HA 0.438 4.756 4.320 -0.004 0.000 0.257 178 A C 0.769 178.411 177.584 0.096 0.000 1.095 178 A CA -0.401 51.684 52.037 0.081 0.000 0.791 178 A CB -0.801 18.238 19.000 0.065 0.000 1.029 178 A HN 0.716 nan 8.150 nan 0.000 0.489 179 L N -0.159 121.152 121.223 0.147 0.000 4.351 179 L HA -0.180 4.158 4.340 -0.004 0.000 0.410 179 L C 0.406 177.383 176.870 0.179 0.000 1.150 179 L CA -0.349 54.630 54.840 0.231 0.000 0.961 179 L CB -2.207 39.926 42.059 0.123 0.000 2.130 179 L HN 0.713 nan 8.230 nan 0.000 0.787 183 Q N 3.838 123.644 119.800 0.010 0.000 2.337 183 Q HA 0.300 4.638 4.340 -0.004 0.000 0.270 183 Q C -1.697 174.301 176.000 -0.003 0.000 1.002 183 Q CA -0.786 55.027 55.803 0.017 0.000 0.888 183 Q CB 0.478 29.228 28.738 0.020 0.000 1.222 183 Q HN 0.157 nan 8.270 nan 0.000 0.400 204 P HA -0.190 nan 4.420 nan 0.000 0.216 204 P C 1.402 178.684 177.300 -0.030 0.000 1.150 204 P CA 1.593 64.673 63.100 -0.034 0.000 0.843 204 P CB 0.219 31.909 31.700 -0.016 0.000 0.787 205 G N -0.001 108.778 108.800 -0.035 0.000 2.404 205 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.215 205 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.215 205 G C 1.666 176.559 174.900 -0.011 0.000 1.174 205 G CA 0.904 45.997 45.100 -0.013 0.000 0.780 205 G HN 0.347 nan 8.290 nan 0.000 0.537 206 A N 0.615 123.391 122.820 -0.074 0.000 1.930 206 A HA 0.038 4.355 4.320 -0.004 0.000 0.217 206 A C 2.173 179.764 177.584 0.011 0.000 1.175 206 A CA 2.155 54.149 52.037 -0.072 0.000 0.627 206 A CB -0.358 18.495 19.000 -0.245 0.000 0.815 206 A HN 0.379 nan 8.150 nan 0.000 0.443 207 E N -0.140 120.008 120.200 -0.087 0.000 2.110 207 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 207 E C 1.817 178.524 176.600 0.179 0.000 0.988 207 E CA 1.337 57.829 56.400 0.154 0.000 0.804 207 E CB -0.530 29.236 29.700 0.109 0.000 0.745 207 E HN 0.220 nan 8.360 nan 0.000 0.458 208 V N 0.215 120.182 119.914 0.089 0.000 2.407 208 V HA -0.217 3.901 4.120 -0.004 0.000 0.248 208 V C 2.120 178.260 176.094 0.076 0.000 1.055 208 V CA 1.736 64.078 62.300 0.069 0.000 1.049 208 V CB -0.293 31.552 31.823 0.038 0.000 0.662 208 V HN 0.349 nan 8.190 nan 0.000 0.455 209 I N -0.932 119.698 120.570 0.101 0.000 2.179 209 I HA -0.246 3.922 4.170 -0.004 0.000 0.242 209 I C 2.390 178.582 176.117 0.125 0.000 1.088 209 I CA 2.321 63.685 61.300 0.106 0.000 1.357 209 I CB -0.640 37.429 38.000 0.115 0.000 1.051 209 I HN 0.467 nan 8.210 nan 0.000 0.409 210 Y N 1.931 122.298 120.300 0.111 0.000 2.128 210 Y HA -0.338 4.209 4.550 -0.005 0.000 0.284 210 Y C 2.642 178.577 175.900 0.058 0.000 1.154 210 Y CA 1.802 59.956 58.100 0.090 0.000 1.149 210 Y CB -0.567 37.971 38.460 0.130 0.000 0.976 210 Y HN 0.192 nan 8.280 nan 0.000 0.505 211 Q N -0.678 119.065 119.800 -0.095 0.000 2.096 211 Q HA -0.202 4.136 4.340 -0.004 0.000 0.204 211 Q C 2.418 178.344 176.000 -0.123 0.000 0.982 211 Q CA 2.122 57.838 55.803 -0.144 0.000 0.850 211 Q CB -0.257 28.480 28.738 -0.002 0.000 0.901 211 Q HN 0.415 nan 8.270 nan 0.000 0.422 212 S N 0.764 116.432 115.700 -0.054 0.000 2.368 212 S HA -0.129 4.339 4.470 -0.004 0.000 0.224 212 S C 1.790 176.394 174.600 0.007 0.000 1.029 212 S CA 0.854 59.061 58.200 0.012 0.000 0.988 212 S CB -0.256 62.959 63.200 0.025 0.000 0.838 212 S HN 0.249 nan 8.310 nan 0.000 0.462 213 L N 2.315 123.484 121.223 -0.090 0.000 2.012 213 L HA -0.049 4.289 4.340 -0.004 0.000 0.210 213 L C 2.335 179.083 176.870 -0.202 0.000 1.073 213 L CA 1.754 56.517 54.840 -0.129 0.000 0.748 213 L CB -0.500 41.482 42.059 -0.128 0.000 0.891 213 L HN 0.086 nan 8.230 nan 0.000 0.431 214 R N -1.372 118.904 120.500 -0.372 0.000 2.091 214 R HA -0.236 4.102 4.340 -0.004 0.000 0.238 214 R C 2.272 178.495 176.300 -0.128 0.000 1.136 214 R CA 1.931 57.835 56.100 -0.325 0.000 0.959 214 R CB -1.031 29.012 30.300 -0.429 0.000 0.856 214 R HN 0.543 nan 8.270 nan 0.000 0.437 215 Y N 1.568 121.771 120.300 -0.161 0.000 2.145 215 Y HA -0.188 4.360 4.550 -0.003 0.000 0.286 215 Y C 2.124 177.987 175.900 -0.062 0.000 1.145 215 Y CA 1.488 59.537 58.100 -0.086 0.000 1.148 215 Y CB -0.498 37.924 38.460 -0.064 0.000 0.981 215 Y HN -0.071 nan 8.280 nan 0.000 0.507 216 L N -0.490 120.620 121.223 -0.189 0.000 2.017 216 L HA -0.239 4.099 4.340 -0.004 0.000 0.208 216 L C 2.540 179.279 176.870 -0.219 0.000 1.073 216 L CA 1.374 56.063 54.840 -0.251 0.000 0.745 216 L CB -0.717 41.293 42.059 -0.081 0.000 0.894 216 L HN 0.286 nan 8.230 nan 0.000 0.432 217 L N -0.413 120.715 121.223 -0.158 0.000 2.046 217 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 217 L C 1.923 178.733 176.870 -0.101 0.000 1.077 217 L CA 1.106 55.876 54.840 -0.117 0.000 0.747 217 L CB -0.526 41.467 42.059 -0.110 0.000 0.896 217 L HN 0.292 nan 8.230 nan 0.000 0.432 218 D N -0.496 119.832 120.400 -0.120 0.000 2.347 218 D HA -0.018 4.620 4.640 -0.004 0.000 0.213 218 D C 1.183 177.412 176.300 -0.119 0.000 0.985 218 D CA 0.360 54.313 54.000 -0.079 0.000 0.879 218 D CB 0.010 40.785 40.800 -0.043 0.000 0.919 218 D HN 0.286 nan 8.370 nan 0.000 0.526 219 S N -0.399 115.161 115.700 -0.233 0.000 2.603 219 S HA 0.241 4.709 4.470 -0.004 0.000 0.268 219 S C 1.289 175.830 174.600 -0.099 0.000 1.317 219 S CA -0.074 57.985 58.200 -0.236 0.000 1.012 219 S CB 1.587 64.506 63.200 -0.468 0.000 0.926 219 S HN 0.183 nan 8.310 nan 0.000 0.539 220 T N -2.672 111.868 114.554 -0.024 0.000 2.969 220 T HA 0.178 4.526 4.350 -0.004 0.000 0.250 220 T C 0.312 175.095 174.700 0.138 0.000 1.021 220 T CA -0.014 62.110 62.100 0.040 0.000 1.003 220 T CB -0.352 68.542 68.868 0.043 0.000 1.040 220 T HN 0.672 nan 8.240 nan 0.000 0.492 221 Y N 1.757 122.029 120.300 -0.047 0.000 2.698 221 Y HA 0.651 5.198 4.550 -0.004 0.000 0.261 221 Y C -0.908 174.981 175.900 -0.018 0.000 1.104 221 Y CA -1.688 56.399 58.100 -0.021 0.000 1.145 221 Y CB 0.639 39.096 38.460 -0.005 0.000 1.191 221 Y HN 0.004 nan 8.280 nan 0.000 0.564 222 V N 0.847 120.733 119.914 -0.048 0.000 2.443 222 V HA 0.580 4.697 4.120 -0.004 0.000 0.293 222 V C -0.291 175.754 176.094 -0.081 0.000 1.021 222 V CA -0.406 61.849 62.300 -0.075 0.000 0.848 222 V CB 1.751 33.536 31.823 -0.064 0.000 0.998 222 V HN 0.242 nan 8.190 nan 0.000 0.424 223 T N 2.584 117.085 114.554 -0.087 0.000 2.889 223 T HA 0.606 4.954 4.350 -0.004 0.000 0.315 223 T C 0.597 175.274 174.700 -0.038 0.000 1.291 223 T CA 0.781 62.849 62.100 -0.053 0.000 1.028 223 T CB 1.574 70.413 68.868 -0.048 0.000 1.235 223 T HN 1.689 nan 8.240 nan 0.000 0.491 224 G N 1.932 110.726 108.800 -0.010 0.000 2.148 224 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.254 224 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.254 224 G C 0.255 175.163 174.900 0.012 0.000 0.981 224 G CA 1.059 46.161 45.100 0.004 0.000 0.670 224 G HN 1.447 nan 8.290 nan 0.000 0.528 225 T N -2.419 112.145 114.554 0.016 0.000 2.952 225 T HA 0.743 5.091 4.350 -0.004 0.000 0.286 225 T C -0.278 174.445 174.700 0.040 0.000 1.024 225 T CA 0.176 62.293 62.100 0.028 0.000 1.029 225 T CB 2.580 71.472 68.868 0.041 0.000 1.094 225 T HN 0.422 nan 8.240 nan 0.000 0.515 226 T N 2.518 117.094 114.554 0.038 0.000 2.890 226 T HA 0.483 4.831 4.350 -0.004 0.000 0.295 226 T C -0.796 173.922 174.700 0.031 0.000 0.993 226 T CA -0.584 61.539 62.100 0.039 0.000 0.979 226 T CB 0.791 69.677 68.868 0.031 0.000 0.967 226 T HN 0.450 nan 8.240 nan 0.000 0.441 227 L N 3.483 124.731 121.223 0.041 0.000 2.313 227 L HA 0.348 4.685 4.340 -0.004 0.000 0.282 227 L C 0.913 177.789 176.870 0.010 0.000 1.092 227 L CA 0.218 55.075 54.840 0.028 0.000 0.831 227 L CB 0.632 42.717 42.059 0.044 0.000 1.159 227 L HN 0.609 nan 8.230 nan 0.000 0.442 228 T N 3.348 117.894 114.554 -0.013 0.000 2.780 228 T HA 0.425 4.773 4.350 -0.004 0.000 0.294 228 T C -0.062 174.638 174.700 0.001 0.000 0.949 228 T CA -0.277 61.809 62.100 -0.024 0.000 1.074 228 T CB 0.747 69.561 68.868 -0.089 0.000 0.910 228 T HN 0.235 nan 8.240 nan 0.000 0.501 229 V N 5.718 125.642 119.914 0.017 0.000 2.327 229 V HA 0.349 4.467 4.120 -0.004 0.000 0.272 229 V C 0.219 176.338 176.094 0.042 0.000 1.019 229 V CA -0.795 61.522 62.300 0.029 0.000 0.814 229 V CB 0.533 32.374 31.823 0.030 0.000 1.040 229 V HN 0.996 nan 8.190 nan 0.000 0.440 230 N N 2.321 121.056 118.700 0.058 0.000 2.110 230 N HA 0.152 4.890 4.740 -0.004 0.000 0.230 230 N C 0.962 176.512 175.510 0.066 0.000 1.353 230 N CA 0.333 53.425 53.050 0.069 0.000 0.807 230 N CB 0.792 39.334 38.487 0.092 0.000 1.244 230 N HN 0.714 nan 8.380 nan 0.000 0.504 231 G N 0.198 109.029 108.800 0.051 0.000 2.168 231 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.257 231 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.257 231 G C 0.968 175.881 174.900 0.021 0.000 0.997 231 G CA 0.719 45.836 45.100 0.028 0.000 0.708 231 G HN 1.512 nan 8.290 nan 0.000 0.520 232 G N -1.159 107.673 108.800 0.052 0.000 2.147 232 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.244 232 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.244 232 G C 1.060 175.922 174.900 -0.063 0.000 1.005 232 G CA 1.236 46.316 45.100 -0.034 0.000 0.713 232 G HN 0.933 nan 8.290 nan 0.000 0.515 233 R N -0.292 120.239 120.500 0.052 0.000 2.117 233 R HA -0.140 4.198 4.340 -0.004 0.000 0.243 233 R C 2.400 178.723 176.300 0.039 0.000 1.143 233 R CA 1.777 57.900 56.100 0.039 0.000 0.968 233 R CB -0.431 29.909 30.300 0.067 0.000 0.863 233 R HN 0.862 nan 8.270 nan 0.000 0.444 234 H N -0.567 118.506 119.070 0.005 0.000 2.546 234 H HA -0.011 4.543 4.556 -0.004 0.000 0.277 234 H C 1.393 176.723 175.328 0.004 0.000 1.004 234 H CA 1.404 57.456 56.048 0.007 0.000 1.231 234 H CB -0.036 29.733 29.762 0.011 0.000 1.382 234 H HN 0.238 nan 8.280 nan 0.000 0.580 235 V N -2.434 117.248 119.914 -0.387 0.000 3.578 235 V HA 0.310 4.428 4.120 -0.004 0.000 0.290 235 V C 0.763 176.778 176.094 -0.133 0.000 1.376 235 V CA -0.498 61.642 62.300 -0.268 0.000 1.083 235 V CB -0.007 31.618 31.823 -0.329 0.000 0.911 235 V HN -0.057 nan 8.190 nan 0.000 0.433 236 K N 0.000 120.341 120.400 -0.099 0.000 2.780 236 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 236 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 236 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543