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 2gqu_1_A DATA FIRST_RESID 2 DATA SEQUENCE FMRVERVLLK DYTTLGVGGP AELWTVETRE ELKRATEAPY RVLGNGSNLL DATA SEQUENCE VLDEGVPERV IRLAGEFQTY DLKGWVGAGT LLPLLVQEAA RAGLSGLEGL DATA SEQUENCE LGIPAQVGGA VKMNAGTRFG EMADALEAVE VFHDGAFHVY CPEELGFGYR DATA SEQUENCE KSHLPPGGIV TRVRLKLKER PKEEILRRMA EVDRARKGQP KRKSAGCAFK DATA SEQUENCE NPPGQSAGRL IDERGLKGLR VGDAMISLEH GNFIVNLGQA RAKDVLELVR DATA SEQUENCE RVQEELPLEL EWEVWP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.787 175.800 -0.021 0.000 0.967 2 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 2 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 3 M N -0.094 119.548 119.600 0.069 0.000 2.247 3 M HA 0.485 4.947 4.480 -0.030 0.000 0.326 3 M C 0.375 176.632 176.300 -0.072 0.000 1.134 3 M CA -0.366 54.956 55.300 0.036 0.000 1.136 3 M CB 1.234 33.884 32.600 0.083 0.000 1.454 3 M HN 0.333 nan 8.290 nan 0.000 0.467 4 R N 1.993 122.460 120.500 -0.054 0.000 2.401 4 R HA 0.451 4.773 4.340 -0.030 0.000 0.299 4 R C -1.779 174.377 176.300 -0.240 0.000 1.064 4 R CA -0.223 55.812 56.100 -0.108 0.000 1.000 4 R CB 0.433 30.710 30.300 -0.038 0.000 0.973 4 R HN 0.719 nan 8.270 nan 0.000 0.438 5 V N 5.313 125.010 119.914 -0.362 0.000 2.531 5 V HA 0.345 4.447 4.120 -0.030 0.000 0.301 5 V C -0.699 175.204 176.094 -0.317 0.000 1.034 5 V CA -0.626 61.341 62.300 -0.556 0.000 0.865 5 V CB 1.625 32.826 31.823 -1.036 0.000 0.995 5 V HN 0.956 nan 8.190 nan 0.000 0.424 6 E N 4.356 124.423 120.200 -0.221 0.000 2.392 6 E HA 0.580 4.912 4.350 -0.030 0.000 0.279 6 E C -1.280 175.273 176.600 -0.079 0.000 0.964 6 E CA -1.195 55.131 56.400 -0.122 0.000 0.777 6 E CB 1.904 31.562 29.700 -0.070 0.000 1.249 6 E HN 0.360 nan 8.360 nan 0.000 0.449 7 R N 1.298 121.772 120.500 -0.044 0.000 2.389 7 R HA 0.367 4.689 4.340 -0.030 0.000 0.295 7 R C 0.043 176.344 176.300 0.002 0.000 1.075 7 R CA -0.161 55.930 56.100 -0.015 0.000 1.005 7 R CB 1.203 31.502 30.300 -0.002 0.000 0.987 7 R HN 0.523 nan 8.270 nan 0.000 0.452 8 V N 0.531 120.445 119.914 0.001 0.000 3.158 8 V HA 0.600 4.702 4.120 -0.030 0.000 0.311 8 V C -0.404 175.733 176.094 0.071 0.000 1.181 8 V CA -1.224 61.106 62.300 0.050 0.000 1.054 8 V CB 2.177 33.998 31.823 -0.004 0.000 1.085 8 V HN 0.529 nan 8.190 nan 0.000 0.446 9 L N 1.637 122.941 121.223 0.135 0.000 2.272 9 L HA 0.440 4.762 4.340 -0.030 0.000 0.289 9 L C 0.971 177.959 176.870 0.198 0.000 1.032 9 L CA -0.524 54.390 54.840 0.123 0.000 0.810 9 L CB 1.564 43.679 42.059 0.093 0.000 1.205 9 L HN 0.673 nan 8.230 nan 0.000 0.422 10 L N 3.303 124.613 121.223 0.146 0.000 2.456 10 L HA -0.160 4.162 4.340 -0.030 0.000 0.224 10 L C 2.468 179.424 176.870 0.143 0.000 1.148 10 L CA 0.800 55.746 54.840 0.176 0.000 0.825 10 L CB -0.436 41.694 42.059 0.118 0.000 0.937 10 L HN 0.714 nan 8.230 nan 0.000 0.450 11 K N -0.652 119.800 120.400 0.086 0.000 2.211 11 K HA -0.209 4.093 4.320 -0.030 0.000 0.204 11 K C 0.868 177.474 176.600 0.010 0.000 1.047 11 K CA 1.705 58.007 56.287 0.024 0.000 0.935 11 K CB -0.235 32.271 32.500 0.011 0.000 0.728 11 K HN 0.241 nan 8.250 nan 0.000 0.452 12 D N -0.409 120.021 120.400 0.051 0.000 2.349 12 D HA -0.030 4.592 4.640 -0.030 0.000 0.224 12 D C 0.203 176.292 176.300 -0.352 0.000 1.029 12 D CA 0.699 54.621 54.000 -0.130 0.000 0.879 12 D CB 0.183 40.892 40.800 -0.153 0.000 0.906 12 D HN 0.384 nan 8.370 nan 0.000 0.528 13 Y N -0.235 120.044 120.300 -0.034 0.000 2.675 13 Y HA 0.134 4.659 4.550 -0.041 0.000 0.248 13 Y C 0.507 176.358 175.900 -0.081 0.000 1.161 13 Y CA -0.410 57.668 58.100 -0.038 0.000 1.203 13 Y CB 0.699 39.153 38.460 -0.010 0.000 1.262 13 Y HN -0.210 nan 8.280 nan 0.000 0.544 14 T N -4.124 110.423 114.554 -0.012 0.000 2.893 14 T HA 0.257 4.589 4.350 -0.030 0.000 0.291 14 T C 1.066 175.701 174.700 -0.108 0.000 1.028 14 T CA -0.132 61.909 62.100 -0.098 0.000 0.995 14 T CB 1.852 70.620 68.868 -0.167 0.000 1.051 14 T HN 0.140 nan 8.240 nan 0.000 0.470 15 T N 0.310 114.792 114.554 -0.121 0.000 2.904 15 T HA -0.083 4.249 4.350 -0.030 0.000 0.267 15 T C 1.794 176.436 174.700 -0.097 0.000 1.059 15 T CA 0.646 62.691 62.100 -0.090 0.000 1.137 15 T CB -0.415 68.413 68.868 -0.066 0.000 0.879 15 T HN 0.368 nan 8.240 nan 0.000 0.467 16 L N 1.939 123.066 121.223 -0.160 0.000 2.141 16 L HA 0.306 4.628 4.340 -0.030 0.000 0.209 16 L C 1.845 178.643 176.870 -0.119 0.000 1.094 16 L CA 1.581 56.321 54.840 -0.168 0.000 0.763 16 L CB -1.091 40.773 42.059 -0.326 0.000 0.908 16 L HN 0.670 nan 8.230 nan 0.000 0.437 17 G N -0.614 108.119 108.800 -0.113 0.000 2.171 17 G HA2 -0.160 3.782 3.960 -0.030 0.000 0.238 17 G HA3 -0.160 3.782 3.960 -0.030 0.000 0.238 17 G C 0.107 174.967 174.900 -0.067 0.000 1.039 17 G CA 0.402 45.457 45.100 -0.076 0.000 0.759 17 G HN 0.972 nan 8.290 nan 0.000 0.501 18 V N -3.042 116.816 119.914 -0.092 0.000 2.914 18 V HA 1.077 5.179 4.120 -0.030 0.000 0.314 18 V C 0.397 176.456 176.094 -0.058 0.000 1.084 18 V CA -0.360 61.897 62.300 -0.071 0.000 0.963 18 V CB 2.090 33.860 31.823 -0.089 0.000 1.025 18 V HN 2.180 nan 8.190 nan 0.000 0.432 19 G N 0.877 109.666 108.800 -0.018 0.000 2.312 19 G HA2 0.545 4.487 3.960 -0.030 0.000 0.322 19 G HA3 0.545 4.487 3.960 -0.030 0.000 0.322 19 G C -0.252 174.673 174.900 0.041 0.000 1.645 19 G CA -0.111 44.996 45.100 0.013 0.000 0.919 19 G HN 1.560 nan 8.290 nan 0.000 0.699 20 G N 0.911 109.741 108.800 0.050 0.000 2.494 20 G HA2 0.771 4.713 3.960 -0.030 0.000 0.270 20 G HA3 0.771 4.713 3.960 -0.030 0.000 0.270 20 G C -2.418 172.519 174.900 0.061 0.000 1.423 20 G CA -1.063 44.067 45.100 0.051 0.000 1.055 20 G HN 0.613 nan 8.290 nan 0.000 0.536 21 P HA 0.470 nan 4.420 nan 0.000 0.275 21 P C -0.620 176.708 177.300 0.047 0.000 1.228 21 P CA 0.025 63.153 63.100 0.046 0.000 0.786 21 P CB 1.507 33.228 31.700 0.034 0.000 0.927 22 A N 1.134 123.978 122.820 0.039 0.000 2.594 22 A HA 0.444 4.746 4.320 -0.030 0.000 0.295 22 A C -1.097 176.506 177.584 0.031 0.000 1.071 22 A CA -0.635 51.426 52.037 0.040 0.000 0.685 22 A CB 1.069 20.106 19.000 0.061 0.000 1.285 22 A HN 0.497 nan 8.150 nan 0.000 0.405 23 E N 1.044 121.285 120.200 0.067 0.000 2.105 23 E HA 0.413 4.745 4.350 -0.030 0.000 0.285 23 E C -1.404 175.303 176.600 0.178 0.000 1.055 23 E CA -0.448 56.014 56.400 0.104 0.000 0.843 23 E CB 0.590 30.401 29.700 0.185 0.000 1.067 23 E HN 0.514 nan 8.360 nan 0.000 0.398 24 L N 6.468 127.725 121.223 0.056 0.000 2.264 24 L HA 0.378 4.700 4.340 -0.030 0.000 0.289 24 L C -1.591 175.321 176.870 0.070 0.000 1.044 24 L CA -0.263 54.609 54.840 0.055 0.000 0.807 24 L CB 0.389 42.363 42.059 -0.142 0.000 1.192 24 L HN 0.524 nan 8.230 nan 0.000 0.425 25 W N 4.186 125.453 121.300 -0.055 0.000 2.329 25 W HA 0.474 5.113 4.660 -0.034 0.000 0.312 25 W C -0.041 176.457 176.519 -0.034 0.000 1.054 25 W CA -0.551 56.769 57.345 -0.042 0.000 1.245 25 W CB 1.540 30.970 29.460 -0.051 0.000 1.255 25 W HN 0.400 nan 8.180 nan 0.000 0.436 26 T N 3.598 118.225 114.554 0.121 0.000 2.738 26 T HA 0.359 4.690 4.350 -0.030 0.000 0.298 26 T C -0.173 174.604 174.700 0.129 0.000 0.962 26 T CA -0.411 61.753 62.100 0.107 0.000 0.972 26 T CB 0.447 69.360 68.868 0.075 0.000 0.928 26 T HN 0.017 nan 8.240 nan 0.000 0.474 27 V N 4.280 124.274 119.914 0.134 0.000 2.407 27 V HA 0.261 4.363 4.120 -0.030 0.000 0.278 27 V C 0.916 177.169 176.094 0.265 0.000 1.037 27 V CA -0.264 62.132 62.300 0.160 0.000 0.900 27 V CB 1.477 33.332 31.823 0.052 0.000 0.983 27 V HN 0.917 nan 8.190 nan 0.000 0.459 28 E N 1.864 122.217 120.200 0.254 0.000 2.465 28 E HA 0.121 4.452 4.350 -0.030 0.000 0.209 28 E C 0.484 177.146 176.600 0.104 0.000 0.951 28 E CA 0.332 56.859 56.400 0.212 0.000 0.997 28 E CB 1.197 30.961 29.700 0.106 0.000 1.025 28 E HN 0.841 nan 8.360 nan 0.000 0.500 29 T N -2.928 111.726 114.554 0.167 0.000 2.883 29 T HA 0.381 4.713 4.350 -0.030 0.000 0.296 29 T C 0.626 175.427 174.700 0.168 0.000 1.117 29 T CA -0.832 61.270 62.100 0.003 0.000 1.006 29 T CB 2.287 71.153 68.868 -0.003 0.000 1.191 29 T HN -0.202 nan 8.240 nan 0.000 0.508 30 R N 0.167 120.697 120.500 0.050 0.000 2.091 30 R HA -0.087 4.235 4.340 -0.030 0.000 0.238 30 R C 2.087 178.509 176.300 0.204 0.000 1.136 30 R CA 1.646 57.881 56.100 0.225 0.000 0.959 30 R CB -0.189 30.085 30.300 -0.044 0.000 0.856 30 R HN 0.652 nan 8.270 nan 0.000 0.437 31 E N 0.654 120.921 120.200 0.111 0.000 2.150 31 E HA -0.156 4.176 4.350 -0.030 0.000 0.193 31 E C 1.812 178.457 176.600 0.074 0.000 0.985 31 E CA 1.020 57.475 56.400 0.093 0.000 0.814 31 E CB 0.021 29.764 29.700 0.070 0.000 0.752 31 E HN 0.455 nan 8.360 nan 0.000 0.466 32 E N 0.421 120.676 120.200 0.091 0.000 2.106 32 E HA -0.153 4.179 4.350 -0.030 0.000 0.192 32 E C 2.064 178.678 176.600 0.024 0.000 0.984 32 E CA 0.375 56.831 56.400 0.095 0.000 0.806 32 E CB -0.054 29.727 29.700 0.135 0.000 0.750 32 E HN 0.031 nan 8.360 nan 0.000 0.458 33 L N 1.754 122.959 121.223 -0.030 0.000 2.046 33 L HA -0.188 4.134 4.340 -0.030 0.000 0.208 33 L C 1.837 178.438 176.870 -0.449 0.000 1.077 33 L CA 1.837 56.493 54.840 -0.307 0.000 0.747 33 L CB -0.175 41.617 42.059 -0.444 0.000 0.896 33 L HN -0.096 nan 8.230 nan 0.000 0.432 34 K N -0.884 119.346 120.400 -0.283 0.000 2.063 34 K HA -0.246 4.056 4.320 -0.030 0.000 0.208 34 K C 2.285 178.855 176.600 -0.050 0.000 1.048 34 K CA 1.823 58.056 56.287 -0.089 0.000 0.928 34 K CB -0.232 32.315 32.500 0.077 0.000 0.713 34 K HN 0.257 nan 8.250 nan 0.000 0.442 35 R N 0.800 121.277 120.500 -0.039 0.000 2.066 35 R HA -0.068 4.254 4.340 -0.030 0.000 0.232 35 R C 2.152 178.380 176.300 -0.119 0.000 1.131 35 R CA 1.389 57.479 56.100 -0.017 0.000 0.955 35 R CB -0.246 30.093 30.300 0.065 0.000 0.851 35 R HN 0.181 nan 8.270 nan 0.000 0.432 36 A N -0.117 122.592 122.820 -0.186 0.000 2.015 36 A HA -0.109 4.193 4.320 -0.030 0.000 0.219 36 A C 1.915 179.154 177.584 -0.575 0.000 1.163 36 A CA 1.699 53.449 52.037 -0.479 0.000 0.646 36 A CB -0.724 18.105 19.000 -0.285 0.000 0.806 36 A HN 0.598 nan 8.150 nan 0.000 0.448 37 T N -2.589 111.709 114.554 -0.426 0.000 3.219 37 T HA 0.178 4.510 4.350 -0.030 0.000 0.249 37 T C 0.888 175.537 174.700 -0.085 0.000 1.099 37 T CA 0.631 62.493 62.100 -0.396 0.000 0.988 37 T CB -0.070 68.551 68.868 -0.412 0.000 0.999 37 T HN 0.590 nan 8.240 nan 0.000 0.550 38 E N 0.857 120.984 120.200 -0.122 0.000 2.427 38 E HA 0.314 4.646 4.350 -0.030 0.000 0.196 38 E C 0.866 177.440 176.600 -0.043 0.000 1.028 38 E CA 0.160 56.529 56.400 -0.051 0.000 0.864 38 E CB 0.189 29.858 29.700 -0.053 0.000 0.813 38 E HN 0.736 nan 8.360 nan 0.000 0.514 39 A N 1.370 124.145 122.820 -0.075 0.000 2.485 39 A HA 0.542 4.844 4.320 -0.030 0.000 0.292 39 A C -2.665 174.910 177.584 -0.016 0.000 1.147 39 A CA -1.759 50.240 52.037 -0.063 0.000 0.750 39 A CB 0.727 19.663 19.000 -0.105 0.000 1.331 39 A HN -0.193 nan 8.150 nan 0.000 0.419 40 P HA 0.290 nan 4.420 nan 0.000 0.264 40 P C -1.285 175.936 177.300 -0.132 0.000 1.183 40 P CA 0.999 64.006 63.100 -0.154 0.000 0.763 40 P CB -0.169 31.432 31.700 -0.164 0.000 0.807 41 Y N 0.251 120.428 120.300 -0.205 0.000 2.615 41 Y HA 0.759 5.287 4.550 -0.037 0.000 0.341 41 Y C -0.441 175.320 175.900 -0.232 0.000 1.089 41 Y CA -1.504 56.455 58.100 -0.236 0.000 1.049 41 Y CB 1.557 39.872 38.460 -0.243 0.000 1.296 41 Y HN 0.177 nan 8.280 nan 0.000 0.470 42 R N 0.885 121.338 120.500 -0.079 0.000 2.854 42 R HA 0.805 5.127 4.340 -0.030 0.000 0.271 42 R C -1.668 174.703 176.300 0.117 0.000 0.994 42 R CA -1.370 54.645 56.100 -0.141 0.000 0.945 42 R CB 2.728 32.632 30.300 -0.661 0.000 1.194 42 R HN 0.556 nan 8.270 nan 0.000 0.476 43 V N 2.538 122.583 119.914 0.218 0.000 2.435 43 V HA 0.345 4.447 4.120 -0.030 0.000 0.290 43 V C -0.738 175.569 176.094 0.354 0.000 1.030 43 V CA -0.835 61.603 62.300 0.230 0.000 0.881 43 V CB 1.532 33.450 31.823 0.159 0.000 0.983 43 V HN 0.452 nan 8.190 nan 0.000 0.445 44 L N 4.677 126.062 121.223 0.270 0.000 2.287 44 L HA 0.846 5.168 4.340 -0.030 0.000 0.287 44 L C 0.568 177.498 176.870 0.099 0.000 1.022 44 L CA 0.597 55.559 54.840 0.204 0.000 0.814 44 L CB 1.174 43.347 42.059 0.189 0.000 1.217 44 L HN 0.675 nan 8.230 nan 0.000 0.420 45 G N 2.729 111.559 108.800 0.050 0.000 3.286 45 G HA2 -0.019 3.923 3.960 -0.030 0.000 0.173 45 G HA3 -0.019 3.923 3.960 -0.030 0.000 0.173 45 G C 0.364 175.281 174.900 0.029 0.000 1.704 45 G CA 0.139 45.262 45.100 0.040 0.000 1.041 45 G HN 0.648 nan 8.290 nan 0.000 0.561 46 N N 0.109 118.813 118.700 0.008 0.000 2.461 46 N HA 0.161 4.883 4.740 -0.030 0.000 0.188 46 N C 1.441 176.930 175.510 -0.036 0.000 1.134 46 N CA 1.125 54.176 53.050 0.001 0.000 0.878 46 N CB -0.102 38.384 38.487 -0.003 0.000 0.972 46 N HN 0.833 nan 8.380 nan 0.000 0.456 47 G N -0.128 108.624 108.800 -0.081 0.000 2.283 47 G HA2 -0.317 3.625 3.960 -0.030 0.000 0.280 47 G HA3 -0.317 3.625 3.960 -0.030 0.000 0.280 47 G C 0.806 175.599 174.900 -0.178 0.000 1.029 47 G CA 0.866 45.866 45.100 -0.166 0.000 0.840 47 G HN 0.542 nan 8.290 nan 0.000 0.505 48 S N -1.695 113.924 115.700 -0.135 0.000 2.548 48 S HA 0.155 4.607 4.470 -0.030 0.000 0.215 48 S C 1.163 175.685 174.600 -0.131 0.000 0.976 48 S CA 0.717 58.849 58.200 -0.114 0.000 0.908 48 S CB 0.144 63.311 63.200 -0.055 0.000 0.781 48 S HN 0.553 nan 8.310 nan 0.000 0.519 49 N N 0.526 119.127 118.700 -0.165 0.000 2.238 49 N HA 0.303 5.025 4.740 -0.030 0.000 0.235 49 N C -0.898 174.455 175.510 -0.260 0.000 1.209 49 N CA -0.091 52.883 53.050 -0.128 0.000 0.879 49 N CB 0.445 38.907 38.487 -0.041 0.000 1.136 49 N HN 0.349 nan 8.380 nan 0.000 0.517 50 L N 2.066 123.028 121.223 -0.436 0.000 2.307 50 L HA 0.428 4.750 4.340 -0.030 0.000 0.284 50 L C -0.737 175.757 176.870 -0.627 0.000 1.023 50 L CA -0.864 53.643 54.840 -0.556 0.000 0.810 50 L CB 1.984 43.610 42.059 -0.723 0.000 1.231 50 L HN 0.020 nan 8.230 nan 0.000 0.423 51 L N 5.432 126.339 121.223 -0.527 0.000 2.277 51 L HA 0.447 4.769 4.340 -0.030 0.000 0.284 51 L C -0.598 176.137 176.870 -0.225 0.000 1.028 51 L CA -0.215 54.348 54.840 -0.461 0.000 0.835 51 L CB 1.351 43.187 42.059 -0.371 0.000 1.215 51 L HN 0.227 nan 8.230 nan 0.000 0.425 52 V N 6.273 126.072 119.914 -0.191 0.000 2.407 52 V HA 0.345 4.447 4.120 -0.030 0.000 0.278 52 V C 0.702 176.797 176.094 0.002 0.000 1.037 52 V CA -0.688 61.596 62.300 -0.027 0.000 0.900 52 V CB 1.216 33.037 31.823 -0.004 0.000 0.983 52 V HN 0.638 nan 8.190 nan 0.000 0.459 53 L N 3.025 124.282 121.223 0.057 0.000 2.472 53 L HA 0.235 4.557 4.340 -0.030 0.000 0.260 53 L C 1.412 178.306 176.870 0.040 0.000 1.209 53 L CA -0.385 54.481 54.840 0.043 0.000 0.817 53 L CB 0.334 42.427 42.059 0.057 0.000 1.106 53 L HN 0.631 nan 8.230 nan 0.000 0.479 54 D N 0.486 120.903 120.400 0.030 0.000 2.218 54 D HA -0.163 4.459 4.640 -0.030 0.000 0.204 54 D C 1.659 177.978 176.300 0.032 0.000 0.976 54 D CA 1.131 55.147 54.000 0.027 0.000 0.853 54 D CB 0.143 40.956 40.800 0.022 0.000 0.939 54 D HN 0.594 nan 8.370 nan 0.000 0.481 55 E N 1.278 121.499 120.200 0.035 0.000 2.482 55 E HA 0.055 4.387 4.350 -0.030 0.000 0.196 55 E C 1.256 177.879 176.600 0.038 0.000 1.047 55 E CA 0.742 57.161 56.400 0.032 0.000 0.869 55 E CB -0.134 29.582 29.700 0.026 0.000 0.836 55 E HN 0.118 nan 8.360 nan 0.000 0.520 56 G N 0.836 109.669 108.800 0.056 0.000 2.601 56 G HA2 -0.274 3.668 3.960 -0.030 0.000 0.252 56 G HA3 -0.274 3.668 3.960 -0.030 0.000 0.252 56 G C -0.052 174.886 174.900 0.062 0.000 1.294 56 G CA 0.808 45.953 45.100 0.074 0.000 0.912 56 G HN 0.879 nan 8.290 nan 0.000 0.574 57 V N -3.334 116.606 119.914 0.044 0.000 2.876 57 V HA 0.854 4.956 4.120 -0.030 0.000 0.312 57 V C -1.306 174.767 176.094 -0.035 0.000 1.085 57 V CA -0.573 61.713 62.300 -0.023 0.000 0.945 57 V CB 2.147 33.905 31.823 -0.109 0.000 1.017 57 V HN 0.861 nan 8.190 nan 0.000 0.428 58 P HA 0.205 nan 4.420 nan 0.000 0.235 58 P C 0.215 177.482 177.300 -0.056 0.000 1.177 58 P CA 0.357 63.431 63.100 -0.043 0.000 0.785 58 P CB 0.541 32.213 31.700 -0.046 0.000 0.885 59 E N 0.613 120.747 120.200 -0.110 0.000 2.371 59 E HA 0.217 4.549 4.350 -0.030 0.000 0.257 59 E C 0.272 176.823 176.600 -0.083 0.000 1.134 59 E CA -0.373 55.952 56.400 -0.126 0.000 0.919 59 E CB 0.296 29.868 29.700 -0.213 0.000 1.025 59 E HN 0.032 nan 8.360 nan 0.000 0.438 60 R N 0.501 120.941 120.500 -0.100 0.000 2.522 60 R HA 0.132 4.454 4.340 -0.030 0.000 0.284 60 R C -0.717 175.545 176.300 -0.064 0.000 1.032 60 R CA -0.094 55.934 56.100 -0.120 0.000 1.049 60 R CB 0.182 30.148 30.300 -0.558 0.000 0.956 60 R HN 0.185 nan 8.270 nan 0.000 0.422 61 V N 6.157 126.109 119.914 0.063 0.000 2.347 61 V HA 0.273 4.375 4.120 -0.030 0.000 0.280 61 V C 0.349 176.515 176.094 0.119 0.000 1.021 61 V CA -0.476 61.869 62.300 0.076 0.000 0.847 61 V CB 1.168 33.060 31.823 0.115 0.000 0.990 61 V HN 0.597 nan 8.190 nan 0.000 0.444 62 I N 6.470 127.085 120.570 0.077 0.000 2.331 62 I HA 0.509 4.661 4.170 -0.030 0.000 0.292 62 I C 0.327 176.477 176.117 0.056 0.000 0.998 62 I CA -0.445 60.883 61.300 0.046 0.000 1.267 62 I CB 1.187 39.135 38.000 -0.087 0.000 1.386 62 I HN 0.680 nan 8.210 nan 0.000 0.476 63 R N 6.471 127.008 120.500 0.061 0.000 2.637 63 R HA 0.728 5.050 4.340 -0.030 0.000 0.291 63 R C -1.463 174.852 176.300 0.026 0.000 0.963 63 R CA -0.815 55.317 56.100 0.053 0.000 0.901 63 R CB 1.276 31.623 30.300 0.078 0.000 1.160 63 R HN 0.481 nan 8.270 nan 0.000 0.457 64 L N 2.670 123.895 121.223 0.003 0.000 2.257 64 L HA 0.683 5.005 4.340 -0.030 0.000 0.290 64 L C -0.008 176.960 176.870 0.163 0.000 1.044 64 L CA -0.453 54.378 54.840 -0.015 0.000 0.810 64 L CB 1.321 43.276 42.059 -0.172 0.000 1.193 64 L HN 0.963 nan 8.230 nan 0.000 0.425 65 A N 2.390 125.364 122.820 0.257 0.000 2.985 65 A HA 0.956 5.258 4.320 -0.030 0.000 0.248 65 A C 0.617 178.354 177.584 0.255 0.000 1.195 65 A CA 0.028 52.202 52.037 0.228 0.000 0.798 65 A CB 0.242 19.335 19.000 0.155 0.000 1.376 65 A HN 0.816 nan 8.150 nan 0.000 0.574 66 G N -0.289 108.595 108.800 0.141 0.000 2.660 66 G HA2 -0.382 3.560 3.960 -0.030 0.000 0.321 66 G HA3 -0.382 3.560 3.960 -0.030 0.000 0.321 66 G C 1.036 175.935 174.900 -0.002 0.000 1.246 66 G CA 1.074 46.212 45.100 0.063 0.000 1.000 66 G HN 1.059 nan 8.290 nan 0.000 0.550 67 E N 0.307 120.409 120.200 -0.163 0.000 2.204 67 E HA -0.046 4.286 4.350 -0.030 0.000 0.195 67 E C 2.331 178.755 176.600 -0.294 0.000 0.990 67 E CA 1.322 57.540 56.400 -0.303 0.000 0.821 67 E CB -0.181 29.215 29.700 -0.507 0.000 0.750 67 E HN 0.548 nan 8.360 nan 0.000 0.477 68 F N 0.205 120.184 119.950 0.049 0.000 2.802 68 F HA 0.030 4.542 4.527 -0.026 0.000 0.300 68 F C 2.145 178.005 175.800 0.101 0.000 1.168 68 F CA 0.428 58.473 58.000 0.074 0.000 1.433 68 F CB 0.222 39.264 39.000 0.070 0.000 1.115 68 F HN -0.040 nan 8.300 nan 0.000 0.582 69 Q N -0.183 119.748 119.800 0.218 0.000 2.247 69 Q HA 0.073 4.395 4.340 -0.030 0.000 0.211 69 Q C 0.635 176.771 176.000 0.228 0.000 0.861 69 Q CA -0.027 55.898 55.803 0.204 0.000 0.949 69 Q CB 0.544 29.381 28.738 0.166 0.000 1.115 69 Q HN 0.285 nan 8.270 nan 0.000 0.507 70 T N -0.870 113.781 114.554 0.162 0.000 2.909 70 T HA 0.424 4.756 4.350 -0.030 0.000 0.289 70 T C -0.411 174.429 174.700 0.232 0.000 1.005 70 T CA -0.538 61.636 62.100 0.123 0.000 1.084 70 T CB 0.734 69.604 68.868 0.004 0.000 0.975 70 T HN 0.197 nan 8.240 nan 0.000 0.509 71 Y N -1.176 119.160 120.300 0.061 0.000 2.581 71 Y HA 0.723 5.259 4.550 -0.022 0.000 0.337 71 Y C -1.727 174.210 175.900 0.062 0.000 1.108 71 Y CA -1.404 56.743 58.100 0.077 0.000 1.033 71 Y CB 1.672 40.176 38.460 0.073 0.000 1.318 71 Y HN 0.634 nan 8.280 nan 0.000 0.459 72 D N 2.961 123.469 120.400 0.180 0.000 2.686 72 D HA 0.280 4.902 4.640 -0.030 0.000 0.249 72 D C 0.222 176.618 176.300 0.161 0.000 1.260 72 D CA -0.504 53.556 54.000 0.099 0.000 0.910 72 D CB 2.080 42.913 40.800 0.055 0.000 1.323 72 D HN 0.856 nan 8.370 nan 0.000 0.561 73 L N 2.686 124.018 121.223 0.181 0.000 2.189 73 L HA -0.127 4.195 4.340 -0.030 0.000 0.214 73 L C 1.823 178.717 176.870 0.040 0.000 1.097 73 L CA 1.123 56.033 54.840 0.116 0.000 0.764 73 L CB -0.021 42.101 42.059 0.104 0.000 0.900 73 L HN 0.266 nan 8.230 nan 0.000 0.436 74 K N -0.779 119.638 120.400 0.028 0.000 2.372 74 K HA 0.189 4.491 4.320 -0.030 0.000 0.200 74 K C 0.742 177.325 176.600 -0.028 0.000 1.022 74 K CA 0.099 56.383 56.287 -0.005 0.000 1.125 74 K CB 0.880 33.382 32.500 0.004 0.000 0.855 74 K HN 0.307 nan 8.250 nan 0.000 0.524 75 G N 0.184 108.972 108.800 -0.018 0.000 3.253 75 G HA2 0.250 4.192 3.960 -0.030 0.000 0.175 75 G HA3 0.250 4.192 3.960 -0.030 0.000 0.175 75 G C -1.605 173.228 174.900 -0.111 0.000 1.098 75 G CA -0.769 44.310 45.100 -0.035 0.000 0.790 75 G HN 0.090 nan 8.290 nan 0.000 0.648 76 W N -0.016 121.317 121.300 0.055 0.000 2.316 76 W HA 0.564 5.202 4.660 -0.036 0.000 0.321 76 W C -0.331 176.252 176.519 0.106 0.000 1.203 76 W CA -0.216 57.173 57.345 0.073 0.000 1.214 76 W CB 1.699 31.191 29.460 0.053 0.000 1.169 76 W HN 0.105 nan 8.180 nan 0.000 0.561 77 V N 3.561 123.692 119.914 0.362 0.000 2.407 77 V HA 0.496 4.598 4.120 -0.030 0.000 0.291 77 V C 0.594 176.878 176.094 0.317 0.000 1.018 77 V CA -1.064 61.418 62.300 0.303 0.000 0.842 77 V CB 0.925 32.861 31.823 0.190 0.000 0.996 77 V HN 0.699 nan 8.190 nan 0.000 0.426 78 G N 3.073 112.054 108.800 0.301 0.000 2.432 78 G HA2 0.369 4.311 3.960 -0.030 0.000 0.239 78 G HA3 0.369 4.311 3.960 -0.030 0.000 0.239 78 G C 1.029 176.090 174.900 0.268 0.000 1.291 78 G CA 0.281 45.561 45.100 0.299 0.000 0.863 78 G HN 1.076 nan 8.290 nan 0.000 0.560 79 A N 1.770 124.764 122.820 0.289 0.000 2.121 79 A HA 0.144 4.445 4.320 -0.030 0.000 0.218 79 A C 2.396 180.074 177.584 0.156 0.000 1.154 79 A CA 1.704 53.864 52.037 0.204 0.000 0.679 79 A CB -0.172 18.939 19.000 0.186 0.000 0.795 79 A HN 0.976 nan 8.150 nan 0.000 0.458 80 G N -0.903 108.011 108.800 0.191 0.000 2.813 80 G HA2 0.192 4.134 3.960 -0.030 0.000 0.209 80 G HA3 0.192 4.134 3.960 -0.030 0.000 0.209 80 G C 0.633 175.608 174.900 0.125 0.000 1.150 80 G CA 0.671 45.862 45.100 0.152 0.000 0.785 80 G HN 0.378 nan 8.290 nan 0.000 0.535 81 T N 1.328 115.955 114.554 0.121 0.000 2.930 81 T HA 0.277 4.609 4.350 -0.030 0.000 0.306 81 T C 0.346 175.050 174.700 0.007 0.000 1.045 81 T CA -0.141 61.992 62.100 0.056 0.000 1.134 81 T CB 1.525 70.397 68.868 0.008 0.000 0.961 81 T HN -0.046 nan 8.240 nan 0.000 0.545 82 L N 3.809 125.018 121.223 -0.024 0.000 2.360 82 L HA 0.134 4.456 4.340 -0.030 0.000 0.276 82 L C 1.537 178.370 176.870 -0.063 0.000 1.121 82 L CA -0.526 54.297 54.840 -0.027 0.000 0.845 82 L CB 0.622 42.670 42.059 -0.018 0.000 1.143 82 L HN 0.578 nan 8.230 nan 0.000 0.452 83 L N 7.187 128.387 121.223 -0.039 0.000 2.043 83 L HA -0.099 4.223 4.340 -0.030 0.000 0.212 83 L C -0.726 176.112 176.870 -0.053 0.000 1.075 83 L CA 2.148 56.961 54.840 -0.045 0.000 0.752 83 L CB -1.074 40.973 42.059 -0.021 0.000 0.891 83 L HN 0.478 nan 8.230 nan 0.000 0.432 84 P HA -0.182 nan 4.420 nan 0.000 0.218 84 P C 1.893 179.162 177.300 -0.052 0.000 1.148 84 P CA 1.135 64.213 63.100 -0.036 0.000 0.822 84 P CB -0.101 31.586 31.700 -0.023 0.000 0.784 85 L N -0.907 120.272 121.223 -0.074 0.000 2.017 85 L HA -0.136 4.186 4.340 -0.030 0.000 0.208 85 L C 2.161 178.944 176.870 -0.144 0.000 1.073 85 L CA 1.829 56.608 54.840 -0.101 0.000 0.745 85 L CB -1.379 40.597 42.059 -0.138 0.000 0.894 85 L HN -0.130 nan 8.230 nan 0.000 0.432 86 L N -1.693 119.416 121.223 -0.191 0.000 2.083 86 L HA -0.192 4.130 4.340 -0.030 0.000 0.209 86 L C 2.451 179.270 176.870 -0.086 0.000 1.083 86 L CA 0.922 55.653 54.840 -0.181 0.000 0.752 86 L CB -0.689 41.267 42.059 -0.171 0.000 0.899 86 L HN 0.122 nan 8.230 nan 0.000 0.433 87 V N -0.459 119.416 119.914 -0.066 0.000 2.282 87 V HA -0.310 3.792 4.120 -0.030 0.000 0.249 87 V C 2.605 178.679 176.094 -0.034 0.000 1.057 87 V CA 1.693 63.967 62.300 -0.043 0.000 1.032 87 V CB -0.516 31.285 31.823 -0.037 0.000 0.645 87 V HN 0.505 nan 8.190 nan 0.000 0.447 88 Q N -0.669 119.111 119.800 -0.033 0.000 2.123 88 Q HA -0.135 4.187 4.340 -0.030 0.000 0.199 88 Q C 2.272 178.269 176.000 -0.005 0.000 0.966 88 Q CA 1.057 56.849 55.803 -0.018 0.000 0.845 88 Q CB -0.383 28.346 28.738 -0.014 0.000 0.907 88 Q HN 0.637 nan 8.270 nan 0.000 0.439 89 E N 0.877 121.074 120.200 -0.006 0.000 2.110 89 E HA -0.110 4.222 4.350 -0.030 0.000 0.193 89 E C 1.891 178.509 176.600 0.030 0.000 0.988 89 E CA 1.063 57.482 56.400 0.032 0.000 0.804 89 E CB -0.094 29.643 29.700 0.061 0.000 0.745 89 E HN 0.305 nan 8.360 nan 0.000 0.458 90 A N 1.561 124.386 122.820 0.007 0.000 1.902 90 A HA -0.072 4.230 4.320 -0.030 0.000 0.217 90 A C 2.448 180.035 177.584 0.004 0.000 1.181 90 A CA 1.950 53.992 52.037 0.007 0.000 0.623 90 A CB -0.567 18.429 19.000 -0.006 0.000 0.818 90 A HN 0.269 nan 8.150 nan 0.000 0.443 91 A N -0.065 122.753 122.820 -0.003 0.000 1.883 91 A HA -0.194 4.108 4.320 -0.030 0.000 0.217 91 A C 2.225 179.811 177.584 0.003 0.000 1.186 91 A CA 1.623 53.658 52.037 -0.005 0.000 0.624 91 A CB -0.506 18.487 19.000 -0.012 0.000 0.822 91 A HN 0.552 nan 8.150 nan 0.000 0.444 92 R N -0.680 119.826 120.500 0.009 0.000 2.120 92 R HA -0.065 4.257 4.340 -0.030 0.000 0.234 92 R C 2.029 178.339 176.300 0.017 0.000 1.123 92 R CA 1.140 57.249 56.100 0.015 0.000 0.975 92 R CB -0.341 29.973 30.300 0.024 0.000 0.866 92 R HN 0.500 nan 8.270 nan 0.000 0.446 93 A N 0.016 122.848 122.820 0.021 0.000 2.275 93 A HA 0.242 4.544 4.320 -0.030 0.000 0.212 93 A C 1.224 178.816 177.584 0.013 0.000 1.201 93 A CA 0.543 52.593 52.037 0.021 0.000 0.843 93 A CB 0.070 19.088 19.000 0.031 0.000 0.873 93 A HN 0.397 nan 8.150 nan 0.000 0.492 94 G N -0.587 108.218 108.800 0.008 0.000 2.246 94 G HA2 -0.206 3.736 3.960 -0.030 0.000 0.273 94 G HA3 -0.206 3.736 3.960 -0.030 0.000 0.273 94 G C -0.177 174.725 174.900 0.003 0.000 1.055 94 G CA 0.484 45.586 45.100 0.004 0.000 0.851 94 G HN 0.496 nan 8.290 nan 0.000 0.500 95 L N 0.611 121.836 121.223 0.004 0.000 2.325 95 L HA 0.672 4.994 4.340 -0.030 0.000 0.281 95 L C 0.477 177.345 176.870 -0.002 0.000 1.004 95 L CA -0.691 54.150 54.840 0.002 0.000 0.823 95 L CB 2.082 44.144 42.059 0.006 0.000 1.236 95 L HN 0.210 nan 8.230 nan 0.000 0.415 96 S N 1.406 117.104 115.700 -0.003 0.000 2.565 96 S HA 0.807 5.259 4.470 -0.030 0.000 0.290 96 S C 0.595 175.192 174.600 -0.005 0.000 1.150 96 S CA 0.511 58.708 58.200 -0.005 0.000 1.058 96 S CB 1.535 64.734 63.200 -0.002 0.000 1.032 96 S HN 0.918 nan 8.310 nan 0.000 0.510 97 G N 2.670 111.467 108.800 -0.005 0.000 2.977 97 G HA2 -0.092 3.850 3.960 -0.030 0.000 0.211 97 G HA3 -0.092 3.850 3.960 -0.030 0.000 0.211 97 G C 0.406 175.302 174.900 -0.007 0.000 0.994 97 G CA 0.082 45.179 45.100 -0.004 0.000 0.795 97 G HN 0.638 nan 8.290 nan 0.000 0.518 98 L N 0.728 121.944 121.223 -0.012 0.000 2.693 98 L HA 0.331 4.652 4.340 -0.030 0.000 0.235 98 L C 2.115 178.974 176.870 -0.018 0.000 1.127 98 L CA 0.229 55.060 54.840 -0.015 0.000 0.914 98 L CB 0.295 42.340 42.059 -0.023 0.000 1.193 98 L HN 0.085 nan 8.230 nan 0.000 0.502 99 E N 1.274 121.460 120.200 -0.023 0.000 2.118 99 E HA -0.168 4.164 4.350 -0.030 0.000 0.195 99 E C 2.189 178.754 176.600 -0.059 0.000 0.992 99 E CA 1.420 57.790 56.400 -0.049 0.000 0.804 99 E CB -0.300 29.362 29.700 -0.062 0.000 0.741 99 E HN 0.434 nan 8.360 nan 0.000 0.458 100 G N -0.001 108.798 108.800 -0.001 0.000 2.776 100 G HA2 -0.105 3.837 3.960 -0.030 0.000 0.209 100 G HA3 -0.105 3.837 3.960 -0.030 0.000 0.209 100 G C 1.019 175.963 174.900 0.074 0.000 1.145 100 G CA 0.207 45.352 45.100 0.076 0.000 0.791 100 G HN 0.164 nan 8.290 nan 0.000 0.530 101 L N -0.053 121.184 121.223 0.023 0.000 2.640 101 L HA 0.356 4.677 4.340 -0.030 0.000 0.230 101 L C 0.664 177.538 176.870 0.005 0.000 1.123 101 L CA -0.666 54.185 54.840 0.018 0.000 0.900 101 L CB 0.074 42.134 42.059 0.001 0.000 1.146 101 L HN 0.085 nan 8.230 nan 0.000 0.484 102 L N 1.485 122.700 121.223 -0.013 0.000 2.525 102 L HA 0.256 4.578 4.340 -0.030 0.000 0.278 102 L C 1.217 178.087 176.870 0.001 0.000 1.218 102 L CA 1.445 56.272 54.840 -0.022 0.000 0.878 102 L CB 0.455 42.480 42.059 -0.055 0.000 1.127 102 L HN 0.336 nan 8.230 nan 0.000 0.492 103 G N 4.198 113.000 108.800 0.004 0.000 2.176 103 G HA2 -0.248 3.694 3.960 -0.030 0.000 0.253 103 G HA3 -0.248 3.694 3.960 -0.030 0.000 0.253 103 G C 0.205 175.127 174.900 0.036 0.000 0.979 103 G CA 0.169 45.283 45.100 0.022 0.000 0.641 103 G HN 0.600 nan 8.290 nan 0.000 0.530 104 I N 2.489 123.074 120.570 0.026 0.000 2.306 104 I HA 0.288 4.440 4.170 -0.030 0.000 0.288 104 I C -1.743 174.381 176.117 0.012 0.000 1.036 104 I CA -2.195 59.120 61.300 0.025 0.000 1.221 104 I CB 1.650 39.662 38.000 0.020 0.000 1.385 104 I HN -0.113 nan 8.210 nan 0.000 0.472 105 P HA 0.228 nan 4.420 nan 0.000 0.212 105 P C -0.307 176.991 177.300 -0.003 0.000 1.816 105 P CA -0.041 63.061 63.100 0.004 0.000 0.944 105 P CB 0.188 31.893 31.700 0.007 0.000 1.896 106 A N 1.244 124.063 122.820 -0.002 0.000 2.282 106 A HA 0.429 4.731 4.320 -0.030 0.000 0.319 106 A C 0.320 177.907 177.584 0.005 0.000 1.121 106 A CA -0.608 51.429 52.037 -0.000 0.000 0.836 106 A CB 0.720 19.722 19.000 0.003 0.000 1.146 106 A HN 0.252 nan 8.150 nan 0.000 0.494 107 Q N 0.100 119.910 119.800 0.016 0.000 2.368 107 Q HA 0.233 4.555 4.340 -0.030 0.000 0.237 107 Q C 1.139 177.161 176.000 0.038 0.000 0.987 107 Q CA -0.489 55.332 55.803 0.031 0.000 0.896 107 Q CB 1.242 30.008 28.738 0.046 0.000 1.241 107 Q HN 0.541 nan 8.270 nan 0.000 0.485 108 V N 1.881 121.824 119.914 0.048 0.000 2.282 108 V HA -0.289 3.813 4.120 -0.030 0.000 0.249 108 V C 1.879 178.025 176.094 0.086 0.000 1.057 108 V CA 2.495 64.833 62.300 0.063 0.000 1.032 108 V CB -0.996 30.876 31.823 0.082 0.000 0.645 108 V HN 1.101 nan 8.190 nan 0.000 0.447 109 G N -0.316 108.542 108.800 0.097 0.000 2.418 109 G HA2 -0.164 3.778 3.960 -0.030 0.000 0.217 109 G HA3 -0.164 3.778 3.960 -0.030 0.000 0.217 109 G C 1.606 176.562 174.900 0.093 0.000 1.158 109 G CA 0.956 46.120 45.100 0.106 0.000 0.771 109 G HN 0.605 nan 8.290 nan 0.000 0.545 110 G N 0.966 109.807 108.800 0.069 0.000 2.408 110 G HA2 0.091 4.033 3.960 -0.030 0.000 0.217 110 G HA3 0.091 4.033 3.960 -0.030 0.000 0.217 110 G C 2.045 176.975 174.900 0.051 0.000 1.150 110 G CA 1.426 46.558 45.100 0.053 0.000 0.776 110 G HN 0.628 nan 8.290 nan 0.000 0.542 111 A N 0.202 123.049 122.820 0.045 0.000 1.933 111 A HA 0.062 4.364 4.320 -0.030 0.000 0.218 111 A C 2.599 180.218 177.584 0.058 0.000 1.175 111 A CA 1.839 53.896 52.037 0.033 0.000 0.628 111 A CB -0.574 18.436 19.000 0.017 0.000 0.814 111 A HN 0.251 nan 8.150 nan 0.000 0.444 112 V N 0.162 120.139 119.914 0.105 0.000 2.270 112 V HA -0.247 3.855 4.120 -0.030 0.000 0.245 112 V C 2.555 178.810 176.094 0.267 0.000 1.043 112 V CA 2.443 64.866 62.300 0.205 0.000 1.014 112 V CB -0.658 31.306 31.823 0.234 0.000 0.645 112 V HN 0.651 nan 8.190 nan 0.000 0.447 113 K N 0.036 120.536 120.400 0.166 0.000 2.063 113 K HA -0.143 4.159 4.320 -0.030 0.000 0.208 113 K C 1.730 178.407 176.600 0.128 0.000 1.048 113 K CA 1.749 58.115 56.287 0.132 0.000 0.928 113 K CB -0.196 32.361 32.500 0.095 0.000 0.713 113 K HN 0.253 nan 8.250 nan 0.000 0.442 114 M N 0.807 120.464 119.600 0.094 0.000 2.431 114 M HA 0.100 4.562 4.480 -0.030 0.000 0.237 114 M C 0.112 176.433 176.300 0.036 0.000 1.130 114 M CA 0.066 55.394 55.300 0.046 0.000 1.002 114 M CB -0.932 31.669 32.600 0.003 0.000 1.524 114 M HN 0.199 nan 8.290 nan 0.000 0.482 115 N N 2.414 121.171 118.700 0.095 0.000 2.698 115 N HA -0.167 4.554 4.740 -0.030 0.000 0.258 115 N C -0.379 175.098 175.510 -0.055 0.000 0.978 115 N CA 0.737 53.782 53.050 -0.009 0.000 0.777 115 N CB -0.598 37.917 38.487 0.046 0.000 0.907 115 N HN 0.467 nan 8.380 nan 0.000 0.543 116 A N 0.031 122.828 122.820 -0.039 0.000 2.561 116 A HA 0.539 4.841 4.320 -0.030 0.000 0.234 116 A C 1.205 178.773 177.584 -0.026 0.000 1.055 116 A CA 0.890 52.907 52.037 -0.034 0.000 0.756 116 A CB 0.203 19.194 19.000 -0.015 0.000 0.986 116 A HN 1.026 nan 8.150 nan 0.000 0.505 117 G N -0.155 108.644 108.800 -0.001 0.000 2.506 117 G HA2 0.682 4.624 3.960 -0.030 0.000 0.292 117 G HA3 0.682 4.624 3.960 -0.030 0.000 0.292 117 G C -0.539 174.408 174.900 0.077 0.000 1.425 117 G CA 0.271 45.392 45.100 0.035 0.000 0.788 117 G HN 1.559 nan 8.290 nan 0.000 0.490 118 T N -2.929 111.693 114.554 0.113 0.000 2.724 118 T HA 0.502 4.834 4.350 -0.030 0.000 0.274 118 T C 1.473 176.213 174.700 0.068 0.000 0.984 118 T CA 0.018 62.206 62.100 0.147 0.000 1.024 118 T CB 1.564 70.609 68.868 0.294 0.000 1.320 118 T HN 0.909 nan 8.240 nan 0.000 0.555 119 R N -0.373 120.085 120.500 -0.071 0.000 2.285 119 R HA 0.078 4.400 4.340 -0.030 0.000 0.213 119 R C 0.978 177.055 176.300 -0.373 0.000 1.068 119 R CA 1.300 57.226 56.100 -0.290 0.000 1.004 119 R CB -0.798 29.222 30.300 -0.467 0.000 0.873 119 R HN 0.555 nan 8.270 nan 0.000 0.467 120 F N 0.681 120.645 119.950 0.024 0.000 2.754 120 F HA 0.401 4.906 4.527 -0.036 0.000 0.297 120 F C 1.153 176.957 175.800 0.007 0.000 1.122 120 F CA 0.504 58.513 58.000 0.014 0.000 1.400 120 F CB 0.951 39.959 39.000 0.013 0.000 1.117 120 F HN 0.283 nan 8.300 nan 0.000 0.587 121 G N 0.338 109.228 108.800 0.150 0.000 2.340 121 G HA2 0.395 4.337 3.960 -0.030 0.000 0.300 121 G HA3 0.395 4.337 3.960 -0.030 0.000 0.300 121 G C -1.866 173.064 174.900 0.050 0.000 1.488 121 G CA -1.064 44.085 45.100 0.082 0.000 0.878 121 G HN 0.108 nan 8.290 nan 0.000 0.618 122 E N 0.190 120.391 120.200 0.001 0.000 2.369 122 E HA 0.604 4.936 4.350 -0.030 0.000 0.270 122 E C 1.129 177.670 176.600 -0.100 0.000 0.909 122 E CA -1.155 55.221 56.400 -0.040 0.000 0.775 122 E CB 1.951 31.622 29.700 -0.049 0.000 1.270 122 E HN 0.430 nan 8.360 nan 0.000 0.445 123 M N 1.841 121.358 119.600 -0.138 0.000 2.149 123 M HA -0.119 4.343 4.480 -0.030 0.000 0.261 123 M C 1.891 178.021 176.300 -0.284 0.000 1.064 123 M CA 2.583 57.783 55.300 -0.167 0.000 1.102 123 M CB -0.631 31.883 32.600 -0.142 0.000 1.369 123 M HN 0.807 nan 8.290 nan 0.000 0.408 124 A N -0.153 122.354 122.820 -0.521 0.000 1.940 124 A HA -0.210 4.092 4.320 -0.030 0.000 0.219 124 A C 1.806 179.235 177.584 -0.259 0.000 1.176 124 A CA 2.164 53.785 52.037 -0.694 0.000 0.631 124 A CB -1.121 17.336 19.000 -0.904 0.000 0.814 124 A HN 0.615 nan 8.150 nan 0.000 0.446 125 D N -0.138 120.165 120.400 -0.162 0.000 2.264 125 D HA 0.021 4.643 4.640 -0.030 0.000 0.208 125 D C 1.636 177.906 176.300 -0.050 0.000 0.966 125 D CA 1.309 55.267 54.000 -0.070 0.000 0.864 125 D CB -0.167 40.609 40.800 -0.040 0.000 0.933 125 D HN 0.485 nan 8.370 nan 0.000 0.499 126 A N -0.057 122.724 122.820 -0.066 0.000 2.387 126 A HA 0.261 4.563 4.320 -0.030 0.000 0.234 126 A C 0.672 178.235 177.584 -0.035 0.000 1.253 126 A CA -0.204 51.808 52.037 -0.042 0.000 0.894 126 A CB 0.061 19.038 19.000 -0.039 0.000 0.963 126 A HN 0.079 nan 8.150 nan 0.000 0.508 127 L N -0.341 120.864 121.223 -0.031 0.000 2.317 127 L HA 0.384 4.706 4.340 -0.030 0.000 0.281 127 L C 0.826 177.703 176.870 0.012 0.000 1.024 127 L CA -0.339 54.502 54.840 0.002 0.000 0.810 127 L CB 1.698 43.786 42.059 0.049 0.000 1.240 127 L HN 0.333 nan 8.230 nan 0.000 0.427 128 E N 1.819 122.011 120.200 -0.013 0.000 2.244 128 E HA 0.311 4.643 4.350 -0.030 0.000 0.196 128 E C -0.065 176.544 176.600 0.014 0.000 0.939 128 E CA 0.129 56.519 56.400 -0.017 0.000 0.884 128 E CB 1.034 30.688 29.700 -0.076 0.000 0.850 128 E HN 0.676 nan 8.360 nan 0.000 0.481 129 A N 0.512 123.333 122.820 0.001 0.000 2.604 129 A HA 0.581 4.883 4.320 -0.030 0.000 0.295 129 A C -1.481 176.224 177.584 0.202 0.000 1.067 129 A CA -0.562 51.537 52.037 0.103 0.000 0.683 129 A CB 1.837 20.873 19.000 0.059 0.000 1.281 129 A HN -0.041 nan 8.150 nan 0.000 0.407 130 V N 1.218 121.352 119.914 0.367 0.000 2.623 130 V HA 0.424 4.526 4.120 -0.030 0.000 0.304 130 V C -0.212 176.199 176.094 0.529 0.000 1.054 130 V CA -0.483 62.078 62.300 0.435 0.000 0.882 130 V CB 1.663 33.703 31.823 0.361 0.000 1.002 130 V HN 0.966 nan 8.190 nan 0.000 0.424 131 E N 3.438 123.968 120.200 0.549 0.000 2.229 131 E HA 0.592 4.924 4.350 -0.030 0.000 0.283 131 E C -1.452 175.419 176.600 0.450 0.000 1.030 131 E CA -0.300 56.360 56.400 0.434 0.000 0.836 131 E CB 1.582 31.431 29.700 0.249 0.000 1.068 131 E HN 0.504 nan 8.360 nan 0.000 0.401 132 V N 5.824 126.043 119.914 0.508 0.000 2.531 132 V HA 0.284 4.386 4.120 -0.030 0.000 0.301 132 V C -0.744 175.614 176.094 0.441 0.000 1.034 132 V CA -0.837 61.741 62.300 0.464 0.000 0.865 132 V CB 1.330 33.413 31.823 0.434 0.000 0.995 132 V HN 0.632 nan 8.190 nan 0.000 0.424 133 F N 6.354 126.372 119.950 0.113 0.000 2.411 133 F HA 0.741 5.248 4.527 -0.034 0.000 0.355 133 F C 0.080 175.878 175.800 -0.002 0.000 1.117 133 F CA 0.225 58.092 58.000 -0.221 0.000 1.139 133 F CB 0.342 39.020 39.000 -0.538 0.000 1.120 133 F HN 0.812 nan 8.300 nan 0.000 0.493 134 H N 2.659 121.351 119.070 -0.630 0.000 3.064 134 H HA 0.319 4.857 4.556 -0.030 0.000 0.352 134 H C -0.857 174.197 175.328 -0.456 0.000 1.260 134 H CA -1.241 54.566 56.048 -0.403 0.000 1.160 134 H CB 0.952 30.655 29.762 -0.098 0.000 1.879 134 H HN 0.500 nan 8.280 nan 0.000 0.544 135 D N 1.567 121.819 120.400 -0.247 0.000 2.751 135 D HA -0.192 4.430 4.640 -0.030 0.000 0.233 135 D C 1.255 177.335 176.300 -0.366 0.000 1.149 135 D CA 2.131 56.004 54.000 -0.212 0.000 0.682 135 D CB -1.475 39.270 40.800 -0.092 0.000 1.068 135 D HN 1.501 nan 8.370 nan 0.000 0.429 136 G N -1.545 106.872 108.800 -0.639 0.000 2.148 136 G HA2 -0.018 3.924 3.960 -0.030 0.000 0.254 136 G HA3 -0.018 3.924 3.960 -0.030 0.000 0.254 136 G C 0.297 174.840 174.900 -0.596 0.000 0.981 136 G CA 0.749 45.537 45.100 -0.520 0.000 0.670 136 G HN 1.335 nan 8.290 nan 0.000 0.528 137 A N -1.102 121.140 122.820 -0.962 0.000 2.566 137 A HA 0.875 5.176 4.320 -0.030 0.000 0.292 137 A C -0.803 176.241 177.584 -0.899 0.000 1.112 137 A CA -0.837 50.800 52.037 -0.668 0.000 0.707 137 A CB 1.108 19.838 19.000 -0.450 0.000 1.302 137 A HN 0.666 nan 8.150 nan 0.000 0.409 138 F N 1.461 121.151 119.950 -0.433 0.000 2.404 138 F HA 0.593 5.100 4.527 -0.033 0.000 0.339 138 F C 0.662 176.099 175.800 -0.605 0.000 1.105 138 F CA 0.270 58.105 58.000 -0.274 0.000 1.087 138 F CB 1.468 40.443 39.000 -0.042 0.000 1.143 138 F HN 0.460 nan 8.300 nan 0.000 0.491 139 H N 1.211 120.386 119.070 0.174 0.000 2.895 139 H HA 0.534 5.071 4.556 -0.032 0.000 0.373 139 H C -1.220 174.134 175.328 0.043 0.000 1.174 139 H CA -0.820 55.241 56.048 0.022 0.000 1.144 139 H CB 2.168 31.885 29.762 -0.075 0.000 1.793 139 H HN 0.272 nan 8.280 nan 0.000 0.551 140 V N 2.994 122.920 119.914 0.020 0.000 2.435 140 V HA 0.293 4.395 4.120 -0.030 0.000 0.290 140 V C -0.868 175.155 176.094 -0.118 0.000 1.030 140 V CA -0.576 61.783 62.300 0.099 0.000 0.881 140 V CB 0.783 32.713 31.823 0.178 0.000 0.983 140 V HN 0.547 nan 8.190 nan 0.000 0.445 141 Y N 1.741 122.180 120.300 0.231 0.000 2.524 141 Y HA 0.556 5.090 4.550 -0.027 0.000 0.344 141 Y C 0.424 176.422 175.900 0.164 0.000 1.012 141 Y CA -0.622 57.578 58.100 0.167 0.000 1.068 141 Y CB 1.631 40.170 38.460 0.133 0.000 1.249 141 Y HN 0.558 nan 8.280 nan 0.000 0.468 142 C N 3.874 123.346 119.300 0.286 0.000 2.520 142 C HA 0.174 4.616 4.460 -0.030 0.000 0.376 142 C C -0.800 174.336 174.990 0.242 0.000 1.268 142 C CA -1.021 58.129 59.018 0.221 0.000 2.414 142 C CB 1.031 28.866 27.740 0.158 0.000 2.521 142 C HN 0.675 nan 8.230 nan 0.000 0.618 143 P HA -0.177 nan 4.420 nan 0.000 0.218 143 P C 1.190 178.669 177.300 0.299 0.000 1.148 143 P CA 1.591 64.927 63.100 0.394 0.000 0.822 143 P CB -0.056 31.875 31.700 0.385 0.000 0.784 144 E N 0.893 121.216 120.200 0.205 0.000 2.401 144 E HA -0.183 4.149 4.350 -0.030 0.000 0.199 144 E C 1.224 177.875 176.600 0.085 0.000 1.023 144 E CA 0.997 57.484 56.400 0.146 0.000 0.859 144 E CB -0.730 29.039 29.700 0.115 0.000 0.780 144 E HN 0.411 nan 8.360 nan 0.000 0.523 145 E N 0.323 120.572 120.200 0.082 0.000 2.474 145 E HA 0.136 4.468 4.350 -0.030 0.000 0.194 145 E C 1.400 177.931 176.600 -0.115 0.000 1.041 145 E CA -0.019 56.409 56.400 0.047 0.000 0.874 145 E CB 0.224 30.043 29.700 0.197 0.000 0.914 145 E HN 0.267 nan 8.360 nan 0.000 0.498 146 L N -0.167 120.909 121.223 -0.246 0.000 2.700 146 L HA 0.272 4.594 4.340 -0.030 0.000 0.234 146 L C 0.903 177.428 176.870 -0.576 0.000 1.156 146 L CA -0.135 54.388 54.840 -0.528 0.000 0.946 146 L CB 0.276 41.861 42.059 -0.789 0.000 1.216 146 L HN 0.120 nan 8.230 nan 0.000 0.493 147 G N 0.620 109.245 108.800 -0.290 0.000 2.323 147 G HA2 -0.310 3.631 3.960 -0.030 0.000 0.292 147 G HA3 -0.310 3.631 3.960 -0.030 0.000 0.292 147 G C -0.031 174.800 174.900 -0.115 0.000 1.040 147 G CA -0.195 44.828 45.100 -0.128 0.000 0.942 147 G HN 0.134 nan 8.290 nan 0.000 0.506 148 F N 0.083 120.057 119.950 0.040 0.000 2.518 148 F HA 0.529 5.030 4.527 -0.043 0.000 0.359 148 F C 1.299 177.122 175.800 0.039 0.000 1.118 148 F CA 0.914 58.936 58.000 0.037 0.000 1.287 148 F CB 1.257 40.279 39.000 0.037 0.000 1.132 148 F HN 0.371 nan 8.300 nan 0.000 0.587 149 G N 0.917 109.881 108.800 0.273 0.000 2.815 149 G HA2 0.289 4.231 3.960 -0.030 0.000 0.305 149 G HA3 0.289 4.231 3.960 -0.030 0.000 0.305 149 G C -1.994 173.018 174.900 0.185 0.000 1.277 149 G CA -0.829 44.384 45.100 0.188 0.000 0.795 149 G HN 0.443 nan 8.290 nan 0.000 0.528 150 Y N 2.175 122.511 120.300 0.060 0.000 2.677 150 Y HA 0.316 4.862 4.550 -0.006 0.000 0.335 150 Y C 1.327 177.257 175.900 0.051 0.000 1.162 150 Y CA 0.163 58.289 58.100 0.043 0.000 1.483 150 Y CB 0.243 38.718 38.460 0.025 0.000 1.209 150 Y HN 0.533 nan 8.280 nan 0.000 0.528 151 R N 2.171 122.423 120.500 -0.413 0.000 3.641 151 R HA -0.241 4.080 4.340 -0.030 0.000 0.286 151 R C -0.950 175.276 176.300 -0.123 0.000 1.153 151 R CA 1.001 56.869 56.100 -0.386 0.000 0.775 151 R CB -1.806 28.087 30.300 -0.678 0.000 1.215 151 R HN 0.634 nan 8.270 nan 0.000 0.474 152 K N 0.079 120.485 120.400 0.009 0.000 2.523 152 K HA 0.519 4.821 4.320 -0.030 0.000 0.257 152 K C -0.846 175.857 176.600 0.173 0.000 0.932 152 K CA -0.113 56.219 56.287 0.076 0.000 0.812 152 K CB 1.818 34.359 32.500 0.068 0.000 1.326 152 K HN 0.104 nan 8.250 nan 0.000 0.433 153 S N 1.035 116.801 115.700 0.110 0.000 2.661 153 S HA 0.496 4.948 4.470 -0.030 0.000 0.285 153 S C -1.345 173.257 174.600 0.002 0.000 1.138 153 S CA -0.680 57.522 58.200 0.003 0.000 0.855 153 S CB 1.402 64.580 63.200 -0.037 0.000 1.136 153 S HN 0.678 nan 8.310 nan 0.000 0.484 154 H N 0.562 119.491 119.070 -0.235 0.000 2.380 154 H HA 0.539 5.075 4.556 -0.033 0.000 0.231 154 H C -0.823 174.347 175.328 -0.264 0.000 1.415 154 H CA -0.554 55.377 56.048 -0.196 0.000 1.433 154 H CB -0.392 29.274 29.762 -0.161 0.000 1.544 154 H HN 0.586 nan 8.280 nan 0.000 0.503 155 L N 2.734 123.753 121.223 -0.340 0.000 2.464 155 L HA 0.291 4.613 4.340 -0.030 0.000 0.264 155 L C -1.553 175.006 176.870 -0.519 0.000 1.199 155 L CA -1.934 52.665 54.840 -0.402 0.000 0.818 155 L CB 0.271 42.188 42.059 -0.238 0.000 1.102 155 L HN 0.451 nan 8.230 nan 0.000 0.473 156 P HA 0.034 nan 4.420 nan 0.000 0.266 156 P C -2.441 174.604 177.300 -0.426 0.000 1.193 156 P CA -0.647 62.074 63.100 -0.632 0.000 0.770 156 P CB -0.234 30.778 31.700 -1.146 0.000 0.836 157 P HA 0.024 nan 4.420 nan 0.000 0.262 157 P C 1.002 178.235 177.300 -0.111 0.000 1.182 157 P CA 1.260 64.245 63.100 -0.192 0.000 0.761 157 P CB 0.052 31.667 31.700 -0.143 0.000 0.795 158 G N 2.208 110.959 108.800 -0.082 0.000 2.189 158 G HA2 -0.202 3.740 3.960 -0.030 0.000 0.267 158 G HA3 -0.202 3.740 3.960 -0.030 0.000 0.267 158 G C 0.645 175.641 174.900 0.161 0.000 0.975 158 G CA -0.130 44.975 45.100 0.009 0.000 0.644 158 G HN 0.903 nan 8.290 nan 0.000 0.537 159 G N -0.124 108.705 108.800 0.048 0.000 2.340 159 G HA2 0.462 4.404 3.960 -0.030 0.000 0.245 159 G HA3 0.462 4.404 3.960 -0.030 0.000 0.245 159 G C 0.128 175.116 174.900 0.146 0.000 1.294 159 G CA -0.134 45.019 45.100 0.088 0.000 0.896 159 G HN 0.716 nan 8.290 nan 0.000 0.522 160 I N 2.651 123.343 120.570 0.204 0.000 2.355 160 I HA 0.121 4.273 4.170 -0.030 0.000 0.288 160 I C 0.059 176.278 176.117 0.169 0.000 0.999 160 I CA -0.869 60.523 61.300 0.154 0.000 1.163 160 I CB 1.953 40.002 38.000 0.082 0.000 1.316 160 I HN 0.063 nan 8.210 nan 0.000 0.454 161 V N 5.894 125.896 119.914 0.147 0.000 2.479 161 V HA 0.023 4.125 4.120 -0.030 0.000 0.281 161 V C 1.296 177.498 176.094 0.180 0.000 1.031 161 V CA 0.495 62.909 62.300 0.191 0.000 1.038 161 V CB 0.875 32.803 31.823 0.177 0.000 0.981 161 V HN 0.971 nan 8.190 nan 0.000 0.478 162 T N 2.371 117.087 114.554 0.269 0.000 2.978 162 T HA 0.359 4.690 4.350 -0.030 0.000 0.248 162 T C 0.667 175.608 174.700 0.402 0.000 1.018 162 T CA -0.127 62.157 62.100 0.307 0.000 1.026 162 T CB 0.506 69.665 68.868 0.484 0.000 1.032 162 T HN 0.500 nan 8.240 nan 0.000 0.485 163 R N 0.189 120.920 120.500 0.385 0.000 2.664 163 R HA 0.611 4.933 4.340 -0.030 0.000 0.266 163 R C -1.951 174.690 176.300 0.568 0.000 1.046 163 R CA -0.720 55.649 56.100 0.448 0.000 0.885 163 R CB 2.709 33.242 30.300 0.387 0.000 1.254 163 R HN 0.241 nan 8.270 nan 0.000 0.465 164 V N -1.369 118.859 119.914 0.522 0.000 3.130 164 V HA 0.705 4.807 4.120 -0.030 0.000 0.310 164 V C -0.896 175.187 176.094 -0.018 0.000 1.158 164 V CA -1.129 61.362 62.300 0.318 0.000 1.029 164 V CB 2.345 34.279 31.823 0.185 0.000 1.057 164 V HN 0.650 nan 8.190 nan 0.000 0.436 165 R N 2.113 122.398 120.500 -0.358 0.000 2.338 165 R HA 0.703 5.025 4.340 -0.030 0.000 0.317 165 R C -1.052 175.129 176.300 -0.199 0.000 0.968 165 R CA -0.657 55.151 56.100 -0.487 0.000 0.849 165 R CB 1.869 31.711 30.300 -0.764 0.000 1.128 165 R HN 0.704 nan 8.270 nan 0.000 0.448 166 L N 2.192 123.333 121.223 -0.136 0.000 2.379 166 L HA 0.372 4.694 4.340 -0.030 0.000 0.269 166 L C 0.416 177.246 176.870 -0.067 0.000 1.084 166 L CA -0.501 54.297 54.840 -0.069 0.000 0.802 166 L CB 0.907 42.944 42.059 -0.038 0.000 1.175 166 L HN 0.380 nan 8.230 nan 0.000 0.448 167 K N 3.574 123.948 120.400 -0.043 0.000 2.257 167 K HA 0.552 4.854 4.320 -0.030 0.000 0.270 167 K C -1.311 175.275 176.600 -0.023 0.000 1.098 167 K CA -0.260 56.008 56.287 -0.032 0.000 0.943 167 K CB 0.252 32.739 32.500 -0.021 0.000 1.316 167 K HN 0.460 nan 8.250 nan 0.000 0.447 168 L N 2.521 123.731 121.223 -0.022 0.000 2.333 168 L HA 0.607 4.929 4.340 -0.030 0.000 0.263 168 L C -0.817 176.048 176.870 -0.009 0.000 1.014 168 L CA -1.290 53.542 54.840 -0.013 0.000 0.820 168 L CB 1.959 44.011 42.059 -0.012 0.000 1.352 168 L HN 0.331 nan 8.230 nan 0.000 0.421 169 K N 0.901 121.298 120.400 -0.005 0.000 2.468 169 K HA 0.343 4.645 4.320 -0.030 0.000 0.252 169 K C -1.062 175.537 176.600 -0.001 0.000 0.932 169 K CA -0.465 55.820 56.287 -0.002 0.000 0.794 169 K CB 1.762 34.262 32.500 -0.000 0.000 1.241 169 K HN 0.458 nan 8.250 nan 0.000 0.428 170 E N 2.461 122.661 120.200 0.000 0.000 2.414 170 E HA 0.148 4.480 4.350 -0.030 0.000 0.263 170 E C -0.544 176.057 176.600 0.001 0.000 1.000 170 E CA 0.350 56.751 56.400 0.001 0.000 0.914 170 E CB 0.833 30.534 29.700 0.002 0.000 0.948 170 E HN 0.303 nan 8.360 nan 0.000 0.444 171 R N 2.942 123.442 120.500 0.001 0.000 2.643 171 R HA 0.287 4.609 4.340 -0.030 0.000 0.269 171 R C -2.769 173.531 176.300 0.000 0.000 1.037 171 R CA -1.949 54.152 56.100 0.001 0.000 0.894 171 R CB 1.545 31.844 30.300 -0.000 0.000 1.238 171 R HN 0.272 nan 8.270 nan 0.000 0.459 172 P HA 0.001 nan 4.420 nan 0.000 0.265 172 P C -0.380 176.918 177.300 -0.002 0.000 1.193 172 P CA 0.028 63.128 63.100 -0.001 0.000 0.765 172 P CB 0.800 32.500 31.700 -0.001 0.000 0.823 173 K N 3.257 123.656 120.400 -0.002 0.000 2.063 173 K HA -0.240 4.062 4.320 -0.030 0.000 0.208 173 K C 1.576 178.172 176.600 -0.007 0.000 1.048 173 K CA 1.976 58.261 56.287 -0.004 0.000 0.928 173 K CB 0.008 32.507 32.500 -0.002 0.000 0.713 173 K HN 0.483 nan 8.250 nan 0.000 0.442 174 E N 0.628 120.825 120.200 -0.006 0.000 2.153 174 E HA -0.227 4.105 4.350 -0.030 0.000 0.194 174 E C 1.817 178.411 176.600 -0.010 0.000 0.988 174 E CA 1.595 57.990 56.400 -0.008 0.000 0.811 174 E CB -0.263 29.434 29.700 -0.005 0.000 0.746 174 E HN 0.507 nan 8.360 nan 0.000 0.466 175 E N 0.659 120.854 120.200 -0.008 0.000 2.072 175 E HA -0.140 4.192 4.350 -0.030 0.000 0.191 175 E C 2.063 178.654 176.600 -0.015 0.000 0.985 175 E CA 1.230 57.625 56.400 -0.009 0.000 0.801 175 E CB -0.125 29.572 29.700 -0.005 0.000 0.750 175 E HN 0.412 nan 8.360 nan 0.000 0.452 176 I N 1.010 121.571 120.570 -0.015 0.000 2.163 176 I HA -0.281 3.871 4.170 -0.030 0.000 0.243 176 I C 2.237 178.335 176.117 -0.031 0.000 1.085 176 I CA 0.631 61.919 61.300 -0.021 0.000 1.347 176 I CB -0.203 37.787 38.000 -0.016 0.000 1.044 176 I HN 0.269 nan 8.210 nan 0.000 0.408 177 L N 0.432 121.639 121.223 -0.026 0.000 2.131 177 L HA -0.157 4.165 4.340 -0.030 0.000 0.210 177 L C 2.626 179.473 176.870 -0.039 0.000 1.092 177 L CA 1.702 56.523 54.840 -0.031 0.000 0.759 177 L CB -1.252 40.794 42.059 -0.022 0.000 0.903 177 L HN 0.290 nan 8.230 nan 0.000 0.435 178 R N -0.471 120.009 120.500 -0.033 0.000 2.075 178 R HA -0.125 4.197 4.340 -0.030 0.000 0.232 178 R C 2.371 178.639 176.300 -0.054 0.000 1.126 178 R CA 1.021 57.100 56.100 -0.035 0.000 0.963 178 R CB -0.132 30.155 30.300 -0.021 0.000 0.858 178 R HN 0.330 nan 8.270 nan 0.000 0.435 179 R N 0.187 120.652 120.500 -0.058 0.000 2.081 179 R HA -0.087 4.235 4.340 -0.030 0.000 0.235 179 R C 2.312 178.517 176.300 -0.159 0.000 1.131 179 R CA 1.716 57.761 56.100 -0.091 0.000 0.960 179 R CB -0.248 30.014 30.300 -0.063 0.000 0.856 179 R HN 0.179 nan 8.270 nan 0.000 0.436 180 M N -0.089 119.438 119.600 -0.123 0.000 2.159 180 M HA -0.139 4.323 4.480 -0.030 0.000 0.263 180 M C 2.443 178.659 176.300 -0.140 0.000 1.063 180 M CA 1.715 56.934 55.300 -0.136 0.000 1.110 180 M CB -0.224 32.325 32.600 -0.085 0.000 1.374 180 M HN 0.261 nan 8.290 nan 0.000 0.411 181 A N -0.197 122.561 122.820 -0.103 0.000 1.972 181 A HA -0.194 4.108 4.320 -0.030 0.000 0.219 181 A C 1.961 179.483 177.584 -0.105 0.000 1.169 181 A CA 1.993 53.980 52.037 -0.083 0.000 0.635 181 A CB -0.574 18.395 19.000 -0.053 0.000 0.810 181 A HN 0.439 nan 8.150 nan 0.000 0.446 182 E N 0.087 120.200 120.200 -0.146 0.000 2.106 182 E HA -0.100 4.232 4.350 -0.030 0.000 0.192 182 E C 1.788 178.207 176.600 -0.301 0.000 0.984 182 E CA 1.491 57.794 56.400 -0.162 0.000 0.806 182 E CB -0.418 29.200 29.700 -0.137 0.000 0.750 182 E HN 0.263 nan 8.360 nan 0.000 0.458 183 V N 0.904 120.507 119.914 -0.519 0.000 2.343 183 V HA -0.243 3.859 4.120 -0.030 0.000 0.247 183 V C 1.979 177.965 176.094 -0.180 0.000 1.051 183 V CA 2.152 64.113 62.300 -0.564 0.000 1.036 183 V CB -0.698 30.812 31.823 -0.520 0.000 0.654 183 V HN 0.268 nan 8.190 nan 0.000 0.451 184 D N -0.300 120.023 120.400 -0.129 0.000 2.104 184 D HA -0.192 4.430 4.640 -0.030 0.000 0.194 184 D C 2.415 178.701 176.300 -0.022 0.000 0.994 184 D CA 1.281 55.248 54.000 -0.056 0.000 0.830 184 D CB -0.188 40.581 40.800 -0.052 0.000 0.959 184 D HN 0.208 nan 8.370 nan 0.000 0.452 185 R N 0.004 120.490 120.500 -0.024 0.000 2.081 185 R HA -0.109 4.213 4.340 -0.030 0.000 0.235 185 R C 2.024 178.354 176.300 0.050 0.000 1.131 185 R CA 1.388 57.494 56.100 0.010 0.000 0.960 185 R CB -0.259 30.048 30.300 0.011 0.000 0.856 185 R HN 0.174 nan 8.270 nan 0.000 0.436 186 A N 0.986 123.859 122.820 0.088 0.000 2.019 186 A HA -0.108 4.193 4.320 -0.030 0.000 0.219 186 A C 1.872 179.544 177.584 0.146 0.000 1.164 186 A CA 1.073 53.214 52.037 0.174 0.000 0.644 186 A CB -0.240 18.990 19.000 0.384 0.000 0.805 186 A HN 0.341 nan 8.150 nan 0.000 0.449 187 R N -0.829 119.732 120.500 0.102 0.000 2.317 187 R HA 0.104 4.426 4.340 -0.030 0.000 0.208 187 R C 1.569 177.894 176.300 0.042 0.000 0.914 187 R CA -0.039 56.111 56.100 0.084 0.000 1.060 187 R CB 0.021 30.359 30.300 0.064 0.000 1.015 187 R HN 0.242 nan 8.270 nan 0.000 0.498 188 K N 0.992 121.414 120.400 0.037 0.000 2.152 188 K HA -0.101 4.201 4.320 -0.030 0.000 0.206 188 K C 1.655 178.257 176.600 0.004 0.000 1.048 188 K CA 1.447 57.741 56.287 0.013 0.000 0.933 188 K CB -0.235 32.274 32.500 0.015 0.000 0.721 188 K HN 0.309 nan 8.250 nan 0.000 0.447 189 G N 0.797 109.616 108.800 0.031 0.000 2.776 189 G HA2 -0.118 3.824 3.960 -0.030 0.000 0.209 189 G HA3 -0.118 3.824 3.960 -0.030 0.000 0.209 189 G C 0.327 175.228 174.900 0.002 0.000 1.145 189 G CA -0.053 45.067 45.100 0.033 0.000 0.791 189 G HN 0.359 nan 8.290 nan 0.000 0.530 190 Q N 0.854 120.602 119.800 -0.087 0.000 2.235 190 Q HA 0.311 4.633 4.340 -0.030 0.000 0.250 190 Q C -2.378 173.387 176.000 -0.392 0.000 0.909 190 Q CA -2.041 53.536 55.803 -0.376 0.000 0.910 190 Q CB 1.752 30.265 28.738 -0.374 0.000 1.223 190 Q HN 0.084 nan 8.270 nan 0.000 0.432 191 P HA 0.102 nan 4.420 nan 0.000 0.275 191 P C -1.207 175.962 177.300 -0.219 0.000 1.228 191 P CA -0.329 62.582 63.100 -0.314 0.000 0.786 191 P CB 0.667 32.217 31.700 -0.249 0.000 0.927 192 K N 2.799 123.143 120.400 -0.093 0.000 2.602 192 K HA 0.354 4.656 4.320 -0.030 0.000 0.201 192 K C 0.467 177.063 176.600 -0.007 0.000 1.070 192 K CA -0.391 55.878 56.287 -0.030 0.000 1.026 192 K CB 1.030 33.515 32.500 -0.024 0.000 1.534 192 K HN 0.326 nan 8.250 nan 0.000 0.560 193 R N 0.413 120.922 120.500 0.015 0.000 3.150 193 R HA 0.392 4.714 4.340 -0.030 0.000 0.236 193 R C -0.538 175.788 176.300 0.042 0.000 1.469 193 R CA -1.213 54.901 56.100 0.024 0.000 1.045 193 R CB 0.793 31.108 30.300 0.025 0.000 1.481 193 R HN 0.109 nan 8.270 nan 0.000 0.506 194 K N 2.019 122.437 120.400 0.031 0.000 2.382 194 K HA 0.081 4.383 4.320 -0.030 0.000 0.286 194 K C -0.242 176.390 176.600 0.053 0.000 1.062 194 K CA 0.364 56.664 56.287 0.021 0.000 1.000 194 K CB 0.413 32.912 32.500 -0.001 0.000 0.954 194 K HN 0.631 nan 8.250 nan 0.000 0.470 195 S N 0.545 116.279 115.700 0.057 0.000 2.611 195 S HA 0.572 5.024 4.470 -0.030 0.000 0.268 195 S C -0.990 173.622 174.600 0.019 0.000 1.156 195 S CA -0.851 57.413 58.200 0.106 0.000 0.817 195 S CB 1.724 65.099 63.200 0.293 0.000 1.122 195 S HN 0.443 nan 8.310 nan 0.000 0.466 196 A N 0.837 123.663 122.820 0.010 0.000 2.911 196 A HA 0.788 5.090 4.320 -0.030 0.000 0.304 196 A C 1.312 178.970 177.584 0.122 0.000 1.144 196 A CA 0.308 52.307 52.037 -0.063 0.000 0.988 196 A CB -1.204 17.484 19.000 -0.520 0.000 1.141 196 A HN 2.575 nan 8.150 nan 0.000 0.552 197 G N -0.618 108.172 108.800 -0.017 0.000 2.547 197 G HA2 -0.272 3.670 3.960 -0.030 0.000 0.271 197 G HA3 -0.272 3.670 3.960 -0.030 0.000 0.271 197 G C 0.363 174.717 174.900 -0.911 0.000 1.209 197 G CA -0.083 44.772 45.100 -0.407 0.000 0.959 197 G HN 0.982 nan 8.290 nan 0.000 0.563 198 C N 1.678 120.490 119.300 -0.813 0.000 2.627 198 C HA 0.533 4.975 4.460 -0.030 0.000 0.404 198 C C 2.193 176.807 174.990 -0.626 0.000 1.340 198 C CA 0.723 59.326 59.018 -0.692 0.000 1.758 198 C CB -0.033 27.482 27.740 -0.376 0.000 2.501 198 C HN 1.300 nan 8.230 nan 0.000 0.588 199 A N 3.656 125.951 122.820 -0.876 0.000 1.930 199 A HA 0.104 4.406 4.320 -0.030 0.000 0.217 199 A C 0.486 177.203 177.584 -1.445 0.000 1.175 199 A CA 1.090 52.013 52.037 -1.857 0.000 0.627 199 A CB -0.124 17.654 19.000 -2.037 0.000 0.815 199 A HN 0.749 nan 8.150 nan 0.000 0.443 200 F N 0.319 119.972 119.950 -0.495 0.000 2.480 200 F HA 0.402 4.918 4.527 -0.019 0.000 0.329 200 F C 0.502 176.215 175.800 -0.145 0.000 1.091 200 F CA -1.128 56.705 58.000 -0.278 0.000 0.972 200 F CB 1.406 40.293 39.000 -0.187 0.000 1.150 200 F HN 0.073 nan 8.300 nan 0.000 0.467 201 K N 1.274 121.746 120.400 0.120 0.000 2.258 201 K HA 0.246 4.548 4.320 -0.030 0.000 0.264 201 K C -0.704 176.015 176.600 0.198 0.000 1.007 201 K CA -0.723 55.682 56.287 0.197 0.000 0.941 201 K CB 0.337 32.993 32.500 0.259 0.000 0.966 201 K HN 0.381 nan 8.250 nan 0.000 0.480 202 N N 2.626 121.456 118.700 0.216 0.000 2.497 202 N HA 0.171 4.893 4.740 -0.030 0.000 0.271 202 N C -2.407 173.090 175.510 -0.022 0.000 1.142 202 N CA -1.636 51.452 53.050 0.062 0.000 0.965 202 N CB 0.381 38.871 38.487 0.006 0.000 1.077 202 N HN 0.447 nan 8.380 nan 0.000 0.462 203 P HA 0.112 nan 4.420 nan 0.000 0.267 203 P C -1.644 175.592 177.300 -0.106 0.000 1.200 203 P CA -0.885 62.181 63.100 -0.057 0.000 0.772 203 P CB 0.213 31.886 31.700 -0.046 0.000 0.855 204 P HA -0.231 nan 4.420 nan 0.000 0.217 204 P C 1.449 178.677 177.300 -0.121 0.000 1.162 204 P CA 2.288 65.297 63.100 -0.153 0.000 0.901 204 P CB -0.404 31.230 31.700 -0.109 0.000 0.793 205 G N -2.272 106.478 108.800 -0.083 0.000 2.744 205 G HA2 -0.060 3.882 3.960 -0.030 0.000 0.211 205 G HA3 -0.060 3.882 3.960 -0.030 0.000 0.211 205 G C 0.500 175.363 174.900 -0.061 0.000 1.143 205 G CA 0.346 45.406 45.100 -0.067 0.000 0.788 205 G HN 0.358 nan 8.290 nan 0.000 0.534 206 Q N -1.280 118.482 119.800 -0.064 0.000 2.605 206 Q HA 0.576 4.898 4.340 -0.030 0.000 0.296 206 Q C -1.104 174.878 176.000 -0.029 0.000 1.056 206 Q CA -0.753 55.023 55.803 -0.044 0.000 0.778 206 Q CB 1.910 30.623 28.738 -0.042 0.000 1.497 206 Q HN 0.030 nan 8.270 nan 0.000 0.443 207 S N -0.480 115.214 115.700 -0.011 0.000 2.474 207 S HA 0.530 4.982 4.470 -0.030 0.000 0.321 207 S C 0.367 174.980 174.600 0.022 0.000 1.080 207 S CA 0.038 58.251 58.200 0.023 0.000 1.106 207 S CB 1.071 64.288 63.200 0.029 0.000 0.984 207 S HN 0.719 nan 8.310 nan 0.000 0.464 208 A N 4.991 127.841 122.820 0.049 0.000 1.908 208 A HA 0.060 4.362 4.320 -0.030 0.000 0.218 208 A C 2.110 179.724 177.584 0.051 0.000 1.181 208 A CA 2.043 54.100 52.037 0.033 0.000 0.627 208 A CB -1.507 17.540 19.000 0.078 0.000 0.818 208 A HN 1.067 nan 8.150 nan 0.000 0.445 209 G N -0.736 108.140 108.800 0.126 0.000 2.446 209 G HA2 -0.293 3.649 3.960 -0.030 0.000 0.217 209 G HA3 -0.293 3.649 3.960 -0.030 0.000 0.217 209 G C 1.767 176.641 174.900 -0.043 0.000 1.168 209 G CA 1.103 46.255 45.100 0.086 0.000 0.771 209 G HN 0.555 nan 8.290 nan 0.000 0.551 210 R N -0.185 120.283 120.500 -0.054 0.000 2.081 210 R HA 0.077 4.399 4.340 -0.030 0.000 0.235 210 R C 2.651 178.925 176.300 -0.044 0.000 1.131 210 R CA 0.923 56.987 56.100 -0.060 0.000 0.960 210 R CB -0.317 29.954 30.300 -0.047 0.000 0.856 210 R HN 0.399 nan 8.270 nan 0.000 0.436 211 L N 0.271 121.470 121.223 -0.039 0.000 2.046 211 L HA -0.205 4.117 4.340 -0.030 0.000 0.208 211 L C 2.413 179.251 176.870 -0.053 0.000 1.077 211 L CA 1.308 56.117 54.840 -0.050 0.000 0.747 211 L CB -0.411 41.609 42.059 -0.065 0.000 0.896 211 L HN 0.248 nan 8.230 nan 0.000 0.432 212 I N -0.253 120.289 120.570 -0.048 0.000 2.226 212 I HA -0.306 3.846 4.170 -0.030 0.000 0.245 212 I C 2.385 178.492 176.117 -0.017 0.000 1.100 212 I CA 1.280 62.558 61.300 -0.036 0.000 1.374 212 I CB -0.396 37.605 38.000 0.001 0.000 1.057 212 I HN 0.312 nan 8.210 nan 0.000 0.413 213 D N 0.981 121.370 120.400 -0.019 0.000 2.092 213 D HA -0.269 4.353 4.640 -0.030 0.000 0.193 213 D C 2.088 178.375 176.300 -0.022 0.000 0.994 213 D CA 1.406 55.393 54.000 -0.021 0.000 0.828 213 D CB -0.134 40.640 40.800 -0.043 0.000 0.963 213 D HN 0.239 nan 8.370 nan 0.000 0.450 214 E N 0.048 120.231 120.200 -0.029 0.000 2.204 214 E HA -0.148 4.184 4.350 -0.030 0.000 0.195 214 E C 1.571 178.156 176.600 -0.024 0.000 0.990 214 E CA 0.545 56.929 56.400 -0.026 0.000 0.821 214 E CB 0.091 29.773 29.700 -0.030 0.000 0.750 214 E HN 0.132 nan 8.360 nan 0.000 0.477 215 R N -0.632 119.852 120.500 -0.027 0.000 2.313 215 R HA 0.059 4.380 4.340 -0.030 0.000 0.199 215 R C 1.305 177.596 176.300 -0.016 0.000 0.958 215 R CA 0.669 56.753 56.100 -0.026 0.000 1.047 215 R CB -0.424 29.854 30.300 -0.037 0.000 0.955 215 R HN 0.309 nan 8.270 nan 0.000 0.481 216 G N 1.001 109.795 108.800 -0.010 0.000 2.143 216 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.248 216 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.248 216 G C 0.693 175.597 174.900 0.006 0.000 0.991 216 G CA 0.364 45.463 45.100 -0.002 0.000 0.689 216 G HN 0.376 nan 8.290 nan 0.000 0.522 217 L N -0.659 120.569 121.223 0.008 0.000 2.492 217 L HA 0.178 4.500 4.340 -0.030 0.000 0.223 217 L C 1.656 178.550 176.870 0.039 0.000 1.132 217 L CA 0.300 55.152 54.840 0.021 0.000 0.850 217 L CB -0.146 41.921 42.059 0.015 0.000 0.966 217 L HN 0.184 nan 8.230 nan 0.000 0.454 218 K N 0.673 121.096 120.400 0.039 0.000 2.489 218 K HA 0.186 4.488 4.320 -0.030 0.000 0.278 218 K C 1.183 177.810 176.600 0.046 0.000 1.000 218 K CA 0.766 57.085 56.287 0.053 0.000 1.012 218 K CB 0.318 32.844 32.500 0.043 0.000 0.903 218 K HN 0.214 nan 8.250 nan 0.000 0.485 219 G N 1.933 110.767 108.800 0.056 0.000 2.217 219 G HA2 -0.272 3.669 3.960 -0.030 0.000 0.246 219 G HA3 -0.272 3.669 3.960 -0.030 0.000 0.246 219 G C 0.154 175.083 174.900 0.047 0.000 0.990 219 G CA -0.368 44.760 45.100 0.048 0.000 0.627 219 G HN 0.455 nan 8.290 nan 0.000 0.522 220 L N 0.661 121.914 121.223 0.051 0.000 2.456 220 L HA 0.509 4.831 4.340 -0.030 0.000 0.272 220 L C 0.973 177.879 176.870 0.058 0.000 1.189 220 L CA -0.017 54.853 54.840 0.050 0.000 0.846 220 L CB 0.876 42.964 42.059 0.049 0.000 1.111 220 L HN 0.382 nan 8.230 nan 0.000 0.475 221 R N 1.821 122.352 120.500 0.051 0.000 2.744 221 R HA 0.706 5.027 4.340 -0.030 0.000 0.279 221 R C -1.851 174.479 176.300 0.049 0.000 0.977 221 R CA -0.611 55.520 56.100 0.052 0.000 0.906 221 R CB 2.174 32.500 30.300 0.044 0.000 1.197 221 R HN 0.362 nan 8.270 nan 0.000 0.463 222 V N 4.540 124.485 119.914 0.053 0.000 2.462 222 V HA 0.473 4.575 4.120 -0.030 0.000 0.288 222 V C 0.771 176.891 176.094 0.043 0.000 1.020 222 V CA 0.249 62.577 62.300 0.047 0.000 0.857 222 V CB 0.871 32.727 31.823 0.054 0.000 1.013 222 V HN 1.153 nan 8.190 nan 0.000 0.431 223 G N 5.007 113.828 108.800 0.035 0.000 2.591 223 G HA2 -0.293 3.648 3.960 -0.030 0.000 0.298 223 G HA3 -0.293 3.648 3.960 -0.030 0.000 0.298 223 G C 0.372 175.290 174.900 0.031 0.000 1.195 223 G CA 0.826 45.944 45.100 0.030 0.000 0.989 223 G HN 0.619 nan 8.290 nan 0.000 0.551 224 D N 2.038 122.456 120.400 0.030 0.000 2.340 224 D HA 0.523 5.145 4.640 -0.030 0.000 0.217 224 D C 1.103 177.427 176.300 0.039 0.000 1.081 224 D CA 0.903 54.921 54.000 0.030 0.000 0.842 224 D CB 0.157 40.969 40.800 0.022 0.000 0.934 224 D HN 0.803 nan 8.370 nan 0.000 0.511 225 A N 0.780 123.629 122.820 0.049 0.000 2.301 225 A HA 0.637 4.939 4.320 -0.030 0.000 0.298 225 A C -0.192 177.440 177.584 0.078 0.000 1.185 225 A CA -0.322 51.756 52.037 0.068 0.000 0.830 225 A CB 0.530 19.576 19.000 0.077 0.000 1.112 225 A HN 0.206 nan 8.150 nan 0.000 0.508 226 M N 3.222 122.878 119.600 0.093 0.000 2.378 226 M HA 0.483 4.945 4.480 -0.030 0.000 0.289 226 M C -1.529 174.844 176.300 0.122 0.000 1.136 226 M CA -0.601 54.756 55.300 0.094 0.000 0.917 226 M CB 1.446 34.091 32.600 0.076 0.000 1.669 226 M HN 0.605 nan 8.290 nan 0.000 0.461 227 I N 3.074 123.716 120.570 0.120 0.000 2.505 227 I HA 0.052 4.203 4.170 -0.030 0.000 0.287 227 I C 0.686 176.883 176.117 0.133 0.000 1.104 227 I CA 0.078 61.463 61.300 0.141 0.000 1.387 227 I CB 0.852 38.928 38.000 0.128 0.000 1.404 227 I HN 0.705 nan 8.210 nan 0.000 0.528 228 S N 5.992 121.793 115.700 0.169 0.000 2.558 228 S HA 0.035 4.487 4.470 -0.030 0.000 0.291 228 S C 1.163 175.826 174.600 0.105 0.000 1.306 228 S CA -0.280 58.004 58.200 0.139 0.000 1.056 228 S CB 0.509 63.812 63.200 0.172 0.000 0.836 228 S HN 0.550 nan 8.310 nan 0.000 0.504 229 L N 3.712 124.975 121.223 0.067 0.000 2.376 229 L HA 0.013 4.335 4.340 -0.030 0.000 0.219 229 L C 2.364 179.255 176.870 0.036 0.000 1.133 229 L CA 0.981 55.848 54.840 0.046 0.000 0.816 229 L CB -0.358 41.719 42.059 0.031 0.000 0.933 229 L HN 0.736 nan 8.230 nan 0.000 0.449 230 E N -1.624 118.598 120.200 0.038 0.000 2.140 230 E HA -0.004 4.328 4.350 -0.030 0.000 0.191 230 E C 0.425 177.061 176.600 0.060 0.000 0.973 230 E CA 0.473 56.885 56.400 0.019 0.000 0.829 230 E CB 0.361 30.046 29.700 -0.025 0.000 0.781 230 E HN 0.235 nan 8.360 nan 0.000 0.466 231 H N -1.186 117.882 119.070 -0.002 0.000 3.083 231 H HA 0.185 4.728 4.556 -0.022 0.000 0.339 231 H C 0.462 175.899 175.328 0.182 0.000 1.020 231 H CA -0.079 56.013 56.048 0.072 0.000 1.360 231 H CB 1.653 31.421 29.762 0.010 0.000 1.811 231 H HN 0.120 nan 8.280 nan 0.000 0.493 232 G N 2.935 111.869 108.800 0.222 0.000 2.470 232 G HA2 -0.259 3.683 3.960 -0.030 0.000 0.220 232 G HA3 -0.259 3.683 3.960 -0.030 0.000 0.220 232 G C 1.199 176.302 174.900 0.338 0.000 1.121 232 G CA 0.350 45.582 45.100 0.220 0.000 0.766 232 G HN 0.497 nan 8.290 nan 0.000 0.553 233 N N -0.416 118.630 118.700 0.576 0.000 2.398 233 N HA 0.103 4.825 4.740 -0.030 0.000 0.188 233 N C -0.744 174.845 175.510 0.131 0.000 1.122 233 N CA -0.393 52.866 53.050 0.349 0.000 0.866 233 N CB -0.090 38.582 38.487 0.308 0.000 0.970 233 N HN 0.101 nan 8.380 nan 0.000 0.462 234 F N 0.861 120.898 119.950 0.145 0.000 2.361 234 F HA 0.442 4.955 4.527 -0.022 0.000 0.364 234 F C 0.383 176.258 175.800 0.126 0.000 1.120 234 F CA -0.725 57.328 58.000 0.089 0.000 1.102 234 F CB 0.768 39.802 39.000 0.056 0.000 1.183 234 F HN -0.199 nan 8.300 nan 0.000 0.476 235 I N 5.101 125.822 120.570 0.252 0.000 2.342 235 I HA 0.350 4.502 4.170 -0.030 0.000 0.291 235 I C -0.290 175.989 176.117 0.269 0.000 1.010 235 I CA -0.789 60.669 61.300 0.264 0.000 1.308 235 I CB 0.962 39.145 38.000 0.305 0.000 1.400 235 I HN 0.326 nan 8.210 nan 0.000 0.488 236 V N 2.743 122.777 119.914 0.200 0.000 2.769 236 V HA 0.492 4.594 4.120 -0.030 0.000 0.312 236 V C -0.406 175.745 176.094 0.095 0.000 1.058 236 V CA -0.840 61.550 62.300 0.150 0.000 0.952 236 V CB 1.801 33.706 31.823 0.135 0.000 1.019 236 V HN 0.817 nan 8.190 nan 0.000 0.445 237 N N 2.187 120.923 118.700 0.059 0.000 2.457 237 N HA 0.434 5.156 4.740 -0.030 0.000 0.250 237 N C 0.523 176.049 175.510 0.028 0.000 0.982 237 N CA -0.699 52.370 53.050 0.031 0.000 0.941 237 N CB 1.138 39.625 38.487 0.000 0.000 1.120 237 N HN 0.824 nan 8.380 nan 0.000 0.505 238 L N 2.772 124.014 121.223 0.030 0.000 2.552 238 L HA 0.210 4.532 4.340 -0.030 0.000 0.227 238 L C 1.509 178.388 176.870 0.015 0.000 1.146 238 L CA 0.681 55.535 54.840 0.025 0.000 0.858 238 L CB -0.136 41.940 42.059 0.028 0.000 0.969 238 L HN 0.847 nan 8.230 nan 0.000 0.451 239 G N -0.546 108.261 108.800 0.011 0.000 4.329 239 G HA2 -0.059 3.883 3.960 -0.030 0.000 0.132 239 G HA3 -0.059 3.883 3.960 -0.030 0.000 0.132 239 G C 0.062 174.962 174.900 0.000 0.000 1.654 239 G CA -0.120 44.983 45.100 0.004 0.000 0.966 239 G HN 0.273 nan 8.290 nan 0.000 0.310 240 Q N 0.934 120.736 119.800 0.004 0.000 2.318 240 Q HA 0.720 5.041 4.340 -0.030 0.000 0.371 240 Q C 0.300 176.303 176.000 0.005 0.000 0.896 240 Q CA -0.107 55.697 55.803 0.002 0.000 1.134 240 Q CB 1.648 30.389 28.738 0.004 0.000 1.329 240 Q HN 0.682 nan 8.270 nan 0.000 0.413 241 A N 1.567 124.390 122.820 0.005 0.000 2.531 241 A HA 0.275 4.577 4.320 -0.030 0.000 0.236 241 A C -0.123 177.462 177.584 0.002 0.000 1.062 241 A CA -0.045 51.997 52.037 0.008 0.000 0.760 241 A CB 0.285 19.291 19.000 0.010 0.000 0.995 241 A HN 0.478 nan 8.150 nan 0.000 0.501 242 R N 1.593 122.098 120.500 0.009 0.000 2.500 242 R HA 0.501 4.823 4.340 -0.030 0.000 0.277 242 R C 1.396 177.699 176.300 0.005 0.000 1.026 242 R CA 0.210 56.314 56.100 0.007 0.000 1.058 242 R CB 0.845 31.154 30.300 0.014 0.000 1.078 242 R HN 0.778 nan 8.270 nan 0.000 0.509 243 A N 2.283 125.102 122.820 -0.003 0.000 1.940 243 A HA -0.234 4.068 4.320 -0.030 0.000 0.219 243 A C 1.937 179.534 177.584 0.023 0.000 1.176 243 A CA 1.780 53.813 52.037 -0.006 0.000 0.631 243 A CB -0.500 18.494 19.000 -0.011 0.000 0.814 243 A HN 0.812 nan 8.150 nan 0.000 0.446 244 K N -0.227 120.190 120.400 0.027 0.000 2.074 244 K HA -0.256 4.046 4.320 -0.030 0.000 0.209 244 K C 1.227 177.854 176.600 0.045 0.000 1.048 244 K CA 2.013 58.322 56.287 0.036 0.000 0.926 244 K CB -0.328 32.191 32.500 0.030 0.000 0.713 244 K HN 0.501 nan 8.250 nan 0.000 0.444 245 D N 0.263 120.688 120.400 0.041 0.000 2.123 245 D HA -0.116 4.506 4.640 -0.030 0.000 0.200 245 D C 2.098 178.440 176.300 0.070 0.000 0.976 245 D CA 1.072 55.102 54.000 0.050 0.000 0.831 245 D CB -0.132 40.693 40.800 0.042 0.000 0.974 245 D HN 0.103 nan 8.370 nan 0.000 0.469 246 V N 1.634 121.590 119.914 0.071 0.000 2.295 246 V HA -0.214 3.887 4.120 -0.030 0.000 0.246 246 V C 2.745 178.928 176.094 0.148 0.000 1.049 246 V CA 1.124 63.494 62.300 0.115 0.000 1.024 246 V CB -0.532 31.341 31.823 0.083 0.000 0.648 246 V HN 0.167 nan 8.190 nan 0.000 0.447 247 L N -0.290 121.004 121.223 0.118 0.000 2.042 247 L HA -0.248 4.073 4.340 -0.030 0.000 0.210 247 L C 2.623 179.556 176.870 0.106 0.000 1.076 247 L CA 1.976 56.887 54.840 0.118 0.000 0.749 247 L CB -0.496 41.617 42.059 0.089 0.000 0.893 247 L HN 0.438 nan 8.230 nan 0.000 0.432 248 E N -0.002 120.251 120.200 0.088 0.000 2.077 248 E HA -0.269 4.063 4.350 -0.030 0.000 0.193 248 E C 2.189 178.842 176.600 0.089 0.000 0.989 248 E CA 1.040 57.486 56.400 0.077 0.000 0.800 248 E CB 0.006 29.743 29.700 0.061 0.000 0.746 248 E HN 0.227 nan 8.360 nan 0.000 0.452 249 L N 0.295 121.580 121.223 0.103 0.000 2.083 249 L HA -0.160 4.162 4.340 -0.030 0.000 0.209 249 L C 2.234 179.195 176.870 0.153 0.000 1.083 249 L CA 1.231 56.142 54.840 0.118 0.000 0.752 249 L CB -0.436 41.699 42.059 0.127 0.000 0.899 249 L HN 0.038 nan 8.230 nan 0.000 0.433 250 V N -0.325 119.692 119.914 0.171 0.000 2.287 250 V HA -0.313 3.788 4.120 -0.030 0.000 0.248 250 V C 2.708 178.934 176.094 0.221 0.000 1.053 250 V CA 2.022 64.464 62.300 0.238 0.000 1.027 250 V CB -0.595 31.315 31.823 0.145 0.000 0.646 250 V HN 0.448 nan 8.190 nan 0.000 0.447 251 R N -0.547 120.036 120.500 0.140 0.000 2.096 251 R HA -0.107 4.215 4.340 -0.030 0.000 0.235 251 R C 2.553 178.895 176.300 0.069 0.000 1.127 251 R CA 1.066 57.224 56.100 0.096 0.000 0.968 251 R CB -0.341 30.003 30.300 0.074 0.000 0.861 251 R HN 0.412 nan 8.270 nan 0.000 0.440 252 R N 0.357 120.900 120.500 0.072 0.000 2.091 252 R HA -0.110 4.212 4.340 -0.030 0.000 0.238 252 R C 2.287 178.602 176.300 0.025 0.000 1.136 252 R CA 1.195 57.323 56.100 0.047 0.000 0.959 252 R CB -0.854 29.478 30.300 0.053 0.000 0.856 252 R HN 0.140 nan 8.270 nan 0.000 0.437 253 V N 1.534 121.471 119.914 0.039 0.000 2.307 253 V HA -0.235 3.867 4.120 -0.030 0.000 0.245 253 V C 2.369 178.387 176.094 -0.128 0.000 1.045 253 V CA 1.706 63.973 62.300 -0.055 0.000 1.024 253 V CB -0.499 31.276 31.823 -0.079 0.000 0.651 253 V HN 0.370 nan 8.190 nan 0.000 0.449 254 Q N -0.453 119.305 119.800 -0.071 0.000 2.291 254 Q HA -0.232 4.090 4.340 -0.030 0.000 0.205 254 Q C 2.215 178.187 176.000 -0.048 0.000 0.970 254 Q CA 1.320 57.078 55.803 -0.076 0.000 0.876 254 Q CB -0.129 28.615 28.738 0.010 0.000 0.935 254 Q HN 0.728 nan 8.270 nan 0.000 0.455 255 E N 0.596 120.781 120.200 -0.025 0.000 2.204 255 E HA -0.187 4.145 4.350 -0.030 0.000 0.194 255 E C 1.316 177.895 176.600 -0.034 0.000 0.989 255 E CA 0.817 57.206 56.400 -0.019 0.000 0.824 255 E CB 0.371 30.069 29.700 -0.004 0.000 0.756 255 E HN 0.254 nan 8.360 nan 0.000 0.477 256 E N -0.545 119.623 120.200 -0.053 0.000 2.307 256 E HA 0.167 4.499 4.350 -0.030 0.000 0.195 256 E C 0.129 176.681 176.600 -0.079 0.000 0.975 256 E CA 0.302 56.667 56.400 -0.058 0.000 0.878 256 E CB 0.833 30.500 29.700 -0.056 0.000 0.845 256 E HN 0.204 nan 8.360 nan 0.000 0.488 257 L N 2.196 123.349 121.223 -0.117 0.000 2.470 257 L HA 0.297 4.619 4.340 -0.030 0.000 0.268 257 L C -2.480 174.297 176.870 -0.155 0.000 0.964 257 L CA -1.977 52.777 54.840 -0.144 0.000 0.839 257 L CB 2.942 44.880 42.059 -0.202 0.000 1.276 257 L HN -0.232 nan 8.230 nan 0.000 0.403 258 P HA 0.173 nan 4.420 nan 0.000 0.241 258 P C -0.837 176.403 177.300 -0.101 0.000 1.760 258 P CA 0.163 63.211 63.100 -0.085 0.000 1.081 258 P CB -0.116 31.552 31.700 -0.054 0.000 1.975 259 L N 1.747 122.870 121.223 -0.167 0.000 2.331 259 L HA 0.442 4.764 4.340 -0.030 0.000 0.275 259 L C 0.762 177.643 176.870 0.018 0.000 1.022 259 L CA -0.847 53.893 54.840 -0.166 0.000 0.812 259 L CB 1.797 43.534 42.059 -0.537 0.000 1.257 259 L HN 0.032 nan 8.230 nan 0.000 0.435 260 E N 2.627 122.902 120.200 0.125 0.000 2.191 260 E HA 0.413 4.745 4.350 -0.030 0.000 0.274 260 E C -0.563 176.180 176.600 0.238 0.000 0.948 260 E CA -0.782 55.719 56.400 0.169 0.000 0.802 260 E CB 2.352 32.111 29.700 0.097 0.000 1.137 260 E HN 0.422 nan 8.360 nan 0.000 0.397 261 L N 2.044 123.340 121.223 0.122 0.000 2.490 261 L HA -0.035 4.287 4.340 -0.030 0.000 0.274 261 L C 1.819 178.628 176.870 -0.102 0.000 1.201 261 L CA 0.487 55.252 54.840 -0.126 0.000 0.869 261 L CB 0.384 42.372 42.059 -0.118 0.000 1.123 261 L HN 0.707 nan 8.230 nan 0.000 0.484 262 E N 3.317 123.374 120.200 -0.239 0.000 2.140 262 E HA -0.071 4.261 4.350 -0.030 0.000 0.191 262 E C -0.010 176.574 176.600 -0.026 0.000 0.973 262 E CA -0.106 56.210 56.400 -0.140 0.000 0.829 262 E CB 0.233 29.826 29.700 -0.179 0.000 0.781 262 E HN 0.427 nan 8.360 nan 0.000 0.466 263 W N 2.679 123.875 121.300 -0.175 0.000 2.231 263 W HA 0.060 4.687 4.660 -0.054 0.000 0.341 263 W C 0.559 177.013 176.519 -0.109 0.000 1.298 263 W CA -0.264 56.981 57.345 -0.165 0.000 1.266 263 W CB 0.049 29.392 29.460 -0.196 0.000 1.172 263 W HN 0.058 nan 8.180 nan 0.000 0.568 264 E N 1.240 121.514 120.200 0.124 0.000 2.259 264 E HA 0.236 4.568 4.350 -0.030 0.000 0.281 264 E C -0.749 175.881 176.600 0.051 0.000 1.027 264 E CA -0.394 56.055 56.400 0.082 0.000 0.838 264 E CB 1.803 31.528 29.700 0.042 0.000 1.066 264 E HN 0.018 nan 8.360 nan 0.000 0.401 265 V N 4.480 124.482 119.914 0.147 0.000 2.427 265 V HA 0.219 4.321 4.120 -0.030 0.000 0.286 265 V C -0.691 175.610 176.094 0.345 0.000 1.034 265 V CA -0.635 61.757 62.300 0.154 0.000 0.893 265 V CB 0.867 32.773 31.823 0.138 0.000 0.982 265 V HN 0.563 nan 8.190 nan 0.000 0.452 266 W N 6.530 127.818 121.300 -0.019 0.000 2.475 266 W HA 0.561 5.230 4.660 0.015 0.000 0.317 266 W C -2.167 174.342 176.519 -0.018 0.000 1.046 266 W CA -2.729 54.603 57.345 -0.021 0.000 1.215 266 W CB 1.311 30.753 29.460 -0.029 0.000 1.335 266 W HN 0.329 nan 8.180 nan 0.000 0.471 267 P HA 0.000 nan 4.420 nan 0.000 0.216 267 P CA 0.000 63.124 63.100 0.039 0.000 0.800 267 P CB 0.000 31.690 31.700 -0.017 0.000 0.726