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 3iak_1_A DATA FIRST_RESID 85 DATA SEQUENCE MTEQEDVLAK ELEDVNKWGL HVFRIAELSG NRPLTVIMHT IFQERDLLKT DATA SEQUENCE FKIPVDTLIT YLMTLEDHYH ADVAYHNNIH AADVVQSTHV LLSTPALEAV DATA SEQUENCE FTDLEILAAI FASAIHDVDH PGVSNQFLIN TNSELALMYN DSSVLENHHL DATA SEQUENCE AVGFKLLQEE NCDIFQNLTK KQRQSLRKMV IDIVLATDMS KHMNLLADLK DATA SEQUENCE TMVETKKVTS SGVLLLDNYS DRIQVLQNMV HCADLSNPTK PLQLYRQWTD DATA SEQUENCE RIMEEFFRQG DRERERGMEI SPMCDKHNAS VEKSQVGFID YIVHPLWETW DATA SEQUENCE ADLVHPDAQD ILDTLEDNRE WYQST 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 85 M HA 0.000 nan 4.480 nan 0.000 0.227 85 M C 0.000 176.299 176.300 -0.002 0.000 1.140 85 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 85 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 86 T N -0.284 114.269 114.554 -0.003 0.000 3.205 86 T HA 0.228 4.590 4.350 0.020 0.000 0.238 86 T C 1.118 175.817 174.700 -0.002 0.000 0.974 86 T CA 2.036 64.134 62.100 -0.002 0.000 1.246 86 T CB 0.887 69.754 68.868 -0.003 0.000 1.007 86 T HN 0.639 nan 8.240 nan 0.000 0.414 87 E N -1.035 119.164 120.200 -0.003 0.000 1.691 87 E HA 0.140 4.502 4.350 0.020 0.000 0.228 87 E C 1.245 177.843 176.600 -0.004 0.000 1.065 87 E CA 0.257 56.656 56.400 -0.003 0.000 1.388 87 E CB -0.607 29.092 29.700 -0.002 0.000 4.221 87 E HN 0.261 nan 8.360 nan 0.000 0.873 88 Q N 0.311 120.108 119.800 -0.005 0.000 2.408 88 Q HA 0.188 4.540 4.340 0.020 0.000 0.205 88 Q C 1.176 177.170 176.000 -0.009 0.000 0.919 88 Q CA 0.668 56.467 55.803 -0.007 0.000 0.932 88 Q CB 0.380 29.114 28.738 -0.007 0.000 1.058 88 Q HN 0.299 nan 8.270 nan 0.000 0.517 89 E N 0.880 121.075 120.200 -0.008 0.000 2.042 89 E HA -0.100 4.262 4.350 0.020 0.000 0.189 89 E C -0.268 176.326 176.600 -0.010 0.000 0.974 89 E CA 0.855 57.250 56.400 -0.009 0.000 0.806 89 E CB 0.166 29.862 29.700 -0.007 0.000 0.769 89 E HN 0.439 nan 8.360 nan 0.000 0.451 90 D N 1.299 121.695 120.400 -0.008 0.000 2.441 90 D HA -0.022 4.630 4.640 0.020 0.000 0.243 90 D C 0.849 177.143 176.300 -0.010 0.000 1.257 90 D CA -0.005 53.990 54.000 -0.008 0.000 1.027 90 D CB 0.906 41.703 40.800 -0.006 0.000 1.084 90 D HN -0.136 nan 8.370 nan 0.000 0.514 91 V N 1.691 121.597 119.914 -0.014 0.000 2.626 91 V HA -0.222 3.910 4.120 0.020 0.000 0.252 91 V C 2.173 178.257 176.094 -0.017 0.000 1.067 91 V CA 0.669 62.959 62.300 -0.017 0.000 1.081 91 V CB -0.619 31.189 31.823 -0.024 0.000 0.686 91 V HN 0.417 nan 8.190 nan 0.000 0.468 92 L N 1.501 122.715 121.223 -0.015 0.000 1.989 92 L HA -0.167 4.185 4.340 0.020 0.000 0.211 92 L C 2.558 179.421 176.870 -0.012 0.000 1.071 92 L CA 2.511 57.342 54.840 -0.014 0.000 0.749 92 L CB -1.127 40.925 42.059 -0.012 0.000 0.890 92 L HN 0.240 nan 8.230 nan 0.000 0.431 93 A N -0.909 121.905 122.820 -0.010 0.000 1.948 93 A HA -0.303 4.029 4.320 0.020 0.000 0.220 93 A C 2.367 179.947 177.584 -0.007 0.000 1.177 93 A CA 2.200 54.232 52.037 -0.010 0.000 0.636 93 A CB -0.642 18.354 19.000 -0.008 0.000 0.815 93 A HN 0.463 nan 8.150 nan 0.000 0.449 94 K N -0.145 120.250 120.400 -0.007 0.000 2.057 94 K HA -0.087 4.245 4.320 0.020 0.000 0.206 94 K C 1.880 178.479 176.600 -0.002 0.000 1.050 94 K CA 1.589 57.873 56.287 -0.004 0.000 0.935 94 K CB -0.154 32.342 32.500 -0.007 0.000 0.715 94 K HN 0.411 nan 8.250 nan 0.000 0.439 95 E N 0.370 120.567 120.200 -0.005 0.000 2.106 95 E HA -0.098 4.264 4.350 0.020 0.000 0.192 95 E C 1.830 178.433 176.600 0.005 0.000 0.984 95 E CA 0.803 57.203 56.400 0.000 0.000 0.806 95 E CB -0.085 29.612 29.700 -0.006 0.000 0.750 95 E HN 0.341 nan 8.360 nan 0.000 0.458 96 L N 0.912 122.134 121.223 -0.002 0.000 2.633 96 L HA -0.114 4.238 4.340 0.020 0.000 0.235 96 L C 1.852 178.726 176.870 0.007 0.000 1.163 96 L CA 0.603 55.441 54.840 -0.003 0.000 0.859 96 L CB -0.187 41.864 42.059 -0.014 0.000 0.973 96 L HN 0.063 nan 8.230 nan 0.000 0.451 97 E N -0.328 119.879 120.200 0.011 0.000 2.371 97 E HA -0.122 4.240 4.350 0.020 0.000 0.194 97 E C 0.662 177.282 176.600 0.033 0.000 1.012 97 E CA 0.428 56.840 56.400 0.020 0.000 0.860 97 E CB 0.182 29.891 29.700 0.015 0.000 0.811 97 E HN 0.410 nan 8.360 nan 0.000 0.502 98 D N 0.127 120.547 120.400 0.032 0.000 2.319 98 D HA -0.051 4.601 4.640 0.020 0.000 0.230 98 D C 1.422 177.754 176.300 0.053 0.000 1.094 98 D CA 0.046 54.070 54.000 0.041 0.000 0.856 98 D CB 0.452 41.273 40.800 0.035 0.000 0.915 98 D HN -0.051 nan 8.370 nan 0.000 0.517 99 V N 0.798 120.750 119.914 0.064 0.000 2.469 99 V HA -0.224 3.908 4.120 0.020 0.000 0.251 99 V C 1.225 177.425 176.094 0.177 0.000 1.064 99 V CA 1.605 63.964 62.300 0.098 0.000 1.066 99 V CB -0.161 31.710 31.823 0.079 0.000 0.667 99 V HN 0.223 nan 8.190 nan 0.000 0.461 100 N N 0.072 118.863 118.700 0.152 0.000 2.461 100 N HA 0.072 4.824 4.740 0.020 0.000 0.188 100 N C 0.365 175.920 175.510 0.074 0.000 1.134 100 N CA 0.475 53.595 53.050 0.116 0.000 0.878 100 N CB 0.072 38.621 38.487 0.104 0.000 0.972 100 N HN 0.549 nan 8.380 nan 0.000 0.456 101 K N -0.260 120.196 120.400 0.093 0.000 2.207 101 K HA 0.162 4.494 4.320 0.020 0.000 0.255 101 K C -0.713 175.978 176.600 0.151 0.000 0.941 101 K CA -0.728 55.628 56.287 0.116 0.000 0.825 101 K CB 1.893 34.447 32.500 0.088 0.000 1.119 101 K HN 0.066 nan 8.250 nan 0.000 0.430 102 W N 2.587 123.876 121.300 -0.019 0.000 2.529 102 W HA 0.118 4.792 4.660 0.024 0.000 0.319 102 W C 0.264 176.766 176.519 -0.029 0.000 1.362 102 W CA 1.166 58.492 57.345 -0.031 0.000 1.348 102 W CB 0.345 29.776 29.460 -0.048 0.000 1.403 102 W HN 0.987 nan 8.180 nan 0.000 0.519 103 G N 4.574 113.245 108.800 -0.215 0.000 2.173 103 G HA2 -0.251 3.720 3.960 0.020 0.000 0.142 103 G HA3 -0.251 3.720 3.960 0.020 0.000 0.142 103 G C -0.405 174.441 174.900 -0.089 0.000 1.019 103 G CA -0.319 44.695 45.100 -0.143 0.000 0.699 103 G HN 0.588 nan 8.290 nan 0.000 0.495 104 L N 2.146 123.315 121.223 -0.091 0.000 2.615 104 L HA 0.285 4.637 4.340 0.020 0.000 0.284 104 L C 0.793 177.634 176.870 -0.049 0.000 1.237 104 L CA -0.232 54.583 54.840 -0.041 0.000 0.905 104 L CB 0.210 42.240 42.059 -0.049 0.000 1.149 104 L HN 0.301 nan 8.230 nan 0.000 0.499 105 H N 5.259 124.300 119.070 -0.047 0.000 3.224 105 H HA 0.025 4.593 4.556 0.020 0.000 0.265 105 H C 0.877 176.160 175.328 -0.075 0.000 1.461 105 H CA 0.594 56.621 56.048 -0.036 0.000 1.509 105 H CB 0.938 30.696 29.762 -0.006 0.000 1.686 105 H HN 0.750 nan 8.280 nan 0.000 0.514 106 V N 5.642 125.486 119.914 -0.117 0.000 2.515 106 V HA -0.212 3.919 4.120 0.020 0.000 0.250 106 V C 1.417 177.396 176.094 -0.191 0.000 1.058 106 V CA 1.490 63.670 62.300 -0.200 0.000 1.064 106 V CB -0.535 31.103 31.823 -0.308 0.000 0.675 106 V HN 0.480 nan 8.190 nan 0.000 0.461 107 F N 0.539 120.492 119.950 0.005 0.000 2.186 107 F HA -0.044 4.494 4.527 0.019 0.000 0.299 107 F C 2.565 178.400 175.800 0.059 0.000 1.090 107 F CA 1.946 59.943 58.000 -0.006 0.000 1.307 107 F CB -0.700 38.262 39.000 -0.065 0.000 1.019 107 F HN 0.083 nan 8.300 nan 0.000 0.489 108 R N 0.627 121.335 120.500 0.347 0.000 2.073 108 R HA -0.102 4.250 4.340 0.020 0.000 0.234 108 R C 2.249 178.562 176.300 0.022 0.000 1.134 108 R CA 1.348 57.464 56.100 0.027 0.000 0.952 108 R CB -0.701 29.488 30.300 -0.184 0.000 0.850 108 R HN 0.249 nan 8.270 nan 0.000 0.433 109 I N -0.013 120.578 120.570 0.034 0.000 2.208 109 I HA -0.289 3.893 4.170 0.020 0.000 0.245 109 I C 2.298 178.406 176.117 -0.015 0.000 1.097 109 I CA 1.302 62.599 61.300 -0.005 0.000 1.363 109 I CB -0.483 37.505 38.000 -0.020 0.000 1.051 109 I HN 0.276 nan 8.210 nan 0.000 0.413 110 A N 0.318 123.130 122.820 -0.013 0.000 1.908 110 A HA -0.288 4.044 4.320 0.020 0.000 0.218 110 A C 2.317 179.901 177.584 0.000 0.000 1.181 110 A CA 2.124 54.152 52.037 -0.015 0.000 0.627 110 A CB -0.635 18.363 19.000 -0.003 0.000 0.818 110 A HN 0.494 nan 8.150 nan 0.000 0.445 111 E N -0.402 119.806 120.200 0.014 0.000 2.046 111 E HA -0.084 4.278 4.350 0.020 0.000 0.190 111 E C 1.925 178.518 176.600 -0.011 0.000 0.982 111 E CA 0.872 57.273 56.400 0.002 0.000 0.800 111 E CB -0.156 29.543 29.700 -0.002 0.000 0.756 111 E HN 0.629 nan 8.360 nan 0.000 0.449 112 L N 0.734 121.948 121.223 -0.015 0.000 2.217 112 L HA -0.089 4.263 4.340 0.020 0.000 0.211 112 L C 2.440 179.300 176.870 -0.016 0.000 1.107 112 L CA 1.080 55.909 54.840 -0.019 0.000 0.783 112 L CB -0.215 41.831 42.059 -0.023 0.000 0.919 112 L HN 0.182 nan 8.230 nan 0.000 0.442 113 S N -0.869 114.821 115.700 -0.016 0.000 2.558 113 S HA 0.172 4.654 4.470 0.020 0.000 0.217 113 S C 1.366 175.957 174.600 -0.016 0.000 0.975 113 S CA 0.309 58.499 58.200 -0.017 0.000 0.912 113 S CB 0.388 63.574 63.200 -0.023 0.000 0.776 113 S HN 0.486 nan 8.310 nan 0.000 0.526 114 G N 1.948 110.740 108.800 -0.014 0.000 2.255 114 G HA2 -0.243 3.729 3.960 0.020 0.000 0.239 114 G HA3 -0.243 3.729 3.960 0.020 0.000 0.239 114 G C 0.082 174.975 174.900 -0.011 0.000 1.083 114 G CA -0.173 44.921 45.100 -0.011 0.000 0.826 114 G HN 0.732 nan 8.290 nan 0.000 0.493 115 N N -1.030 117.663 118.700 -0.011 0.000 2.738 115 N HA -0.181 4.571 4.740 0.020 0.000 0.249 115 N C 0.703 176.199 175.510 -0.024 0.000 1.047 115 N CA 1.515 54.557 53.050 -0.012 0.000 0.707 115 N CB -0.332 38.154 38.487 -0.002 0.000 0.937 115 N HN 0.725 nan 8.380 nan 0.000 0.545 116 R N -0.410 120.070 120.500 -0.034 0.000 2.711 116 R HA 0.208 4.560 4.340 0.020 0.000 0.350 116 R C -1.794 174.469 176.300 -0.062 0.000 1.146 116 R CA -0.807 55.265 56.100 -0.047 0.000 1.190 116 R CB 0.858 31.137 30.300 -0.036 0.000 1.312 116 R HN 0.286 nan 8.270 nan 0.000 0.635 117 P HA -0.150 nan 4.420 nan 0.000 0.217 117 P C 1.425 178.659 177.300 -0.109 0.000 1.150 117 P CA 0.582 63.629 63.100 -0.089 0.000 0.832 117 P CB 0.397 32.032 31.700 -0.108 0.000 0.787 118 L N 0.141 121.278 121.223 -0.142 0.000 2.046 118 L HA -0.102 4.250 4.340 0.020 0.000 0.208 118 L C 2.205 178.998 176.870 -0.130 0.000 1.077 118 L CA 2.275 57.016 54.840 -0.165 0.000 0.747 118 L CB -1.735 40.185 42.059 -0.232 0.000 0.896 118 L HN -0.071 nan 8.230 nan 0.000 0.432 119 T N -0.755 113.733 114.554 -0.111 0.000 2.708 119 T HA -0.168 4.194 4.350 0.020 0.000 0.266 119 T C 1.924 176.591 174.700 -0.054 0.000 1.037 119 T CA 2.020 64.062 62.100 -0.096 0.000 1.146 119 T CB -0.649 68.170 68.868 -0.081 0.000 0.865 119 T HN 0.404 nan 8.240 nan 0.000 0.435 120 V N -0.058 119.834 119.914 -0.036 0.000 2.453 120 V HA 0.032 4.164 4.120 0.020 0.000 0.247 120 V C 2.222 178.307 176.094 -0.014 0.000 1.048 120 V CA 1.206 63.505 62.300 -0.002 0.000 1.049 120 V CB -0.958 30.860 31.823 -0.010 0.000 0.672 120 V HN 0.457 nan 8.190 nan 0.000 0.457 121 I N -0.679 119.865 120.570 -0.044 0.000 2.353 121 I HA -0.114 4.068 4.170 0.020 0.000 0.248 121 I C 2.843 178.934 176.117 -0.044 0.000 1.119 121 I CA 1.455 62.724 61.300 -0.050 0.000 1.417 121 I CB -0.270 37.688 38.000 -0.070 0.000 1.078 121 I HN 0.241 nan 8.210 nan 0.000 0.421 122 M N -0.215 119.349 119.600 -0.061 0.000 2.067 122 M HA -0.278 4.214 4.480 0.020 0.000 0.260 122 M C 2.447 178.718 176.300 -0.048 0.000 1.069 122 M CA 1.903 57.151 55.300 -0.087 0.000 1.117 122 M CB -1.500 30.967 32.600 -0.222 0.000 1.334 122 M HN 0.381 nan 8.290 nan 0.000 0.407 123 H N -0.581 118.393 119.070 -0.160 0.000 2.387 123 H HA -0.115 4.453 4.556 0.020 0.000 0.299 123 H C 1.608 176.949 175.328 0.021 0.000 1.090 123 H CA 1.680 57.677 56.048 -0.085 0.000 1.332 123 H CB 0.479 30.194 29.762 -0.079 0.000 1.386 123 H HN 0.305 nan 8.280 nan 0.000 0.516 124 T N 1.107 115.628 114.554 -0.055 0.000 2.674 124 T HA -0.137 4.225 4.350 0.020 0.000 0.265 124 T C 2.164 176.834 174.700 -0.050 0.000 1.039 124 T CA 1.517 63.555 62.100 -0.102 0.000 1.150 124 T CB -0.233 68.592 68.868 -0.072 0.000 0.864 124 T HN 0.289 nan 8.240 nan 0.000 0.427 125 I N 0.100 120.643 120.570 -0.046 0.000 2.226 125 I HA -0.145 4.037 4.170 0.020 0.000 0.245 125 I C 2.101 178.263 176.117 0.075 0.000 1.100 125 I CA 1.282 62.493 61.300 -0.148 0.000 1.374 125 I CB -0.425 37.404 38.000 -0.283 0.000 1.057 125 I HN 0.111 nan 8.210 nan 0.000 0.413 126 F N 0.961 120.891 119.950 -0.033 0.000 2.134 126 F HA -0.221 4.318 4.527 0.020 0.000 0.299 126 F C 2.735 178.564 175.800 0.049 0.000 1.097 126 F CA 1.373 59.406 58.000 0.054 0.000 1.264 126 F CB -0.645 38.432 39.000 0.129 0.000 1.001 126 F HN 0.098 nan 8.300 nan 0.000 0.479 127 Q N -0.197 119.709 119.800 0.178 0.000 2.083 127 Q HA -0.196 4.156 4.340 0.020 0.000 0.198 127 Q C 2.206 178.227 176.000 0.036 0.000 0.969 127 Q CA 1.360 57.202 55.803 0.064 0.000 0.838 127 Q CB -0.496 28.202 28.738 -0.066 0.000 0.900 127 Q HN 0.382 nan 8.270 nan 0.000 0.436 128 E N 1.034 121.247 120.200 0.021 0.000 2.118 128 E HA -0.144 4.218 4.350 0.020 0.000 0.195 128 E C 1.225 177.857 176.600 0.054 0.000 0.992 128 E CA 1.201 57.620 56.400 0.033 0.000 0.804 128 E CB 0.096 29.814 29.700 0.029 0.000 0.741 128 E HN 0.147 nan 8.360 nan 0.000 0.458 129 R N -0.317 120.209 120.500 0.044 0.000 2.359 129 R HA 0.076 4.428 4.340 0.020 0.000 0.231 129 R C 0.110 176.423 176.300 0.022 0.000 0.913 129 R CA 0.603 56.729 56.100 0.043 0.000 1.075 129 R CB 0.382 30.702 30.300 0.034 0.000 1.087 129 R HN 0.083 nan 8.270 nan 0.000 0.515 130 D N -0.008 120.410 120.400 0.030 0.000 2.978 130 D HA -0.206 4.446 4.640 0.020 0.000 0.205 130 D C 0.783 177.100 176.300 0.029 0.000 1.093 130 D CA 0.695 54.712 54.000 0.028 0.000 1.006 130 D CB -1.033 39.772 40.800 0.008 0.000 1.116 130 D HN 0.247 nan 8.370 nan 0.000 0.419 131 L N -0.296 120.939 121.223 0.021 0.000 2.189 131 L HA -0.211 4.141 4.340 0.020 0.000 0.214 131 L C 2.439 179.405 176.870 0.159 0.000 1.097 131 L CA 0.981 55.851 54.840 0.049 0.000 0.764 131 L CB -0.347 41.598 42.059 -0.190 0.000 0.900 131 L HN 0.180 nan 8.230 nan 0.000 0.436 132 L N -0.509 120.818 121.223 0.174 0.000 2.083 132 L HA -0.203 4.148 4.340 0.020 0.000 0.209 132 L C 2.472 179.421 176.870 0.132 0.000 1.083 132 L CA 1.713 56.676 54.840 0.205 0.000 0.752 132 L CB -0.460 41.728 42.059 0.214 0.000 0.899 132 L HN 0.111 nan 8.230 nan 0.000 0.433 133 K N -1.262 119.182 120.400 0.073 0.000 2.137 133 K HA -0.002 4.330 4.320 0.020 0.000 0.202 133 K C 1.998 178.576 176.600 -0.037 0.000 1.052 133 K CA 1.291 57.593 56.287 0.025 0.000 0.961 133 K CB -0.162 32.345 32.500 0.012 0.000 0.741 133 K HN 0.198 nan 8.250 nan 0.000 0.452 134 T N 0.360 114.847 114.554 -0.111 0.000 2.881 134 T HA -0.076 4.286 4.350 0.020 0.000 0.270 134 T C 0.663 175.028 174.700 -0.558 0.000 1.068 134 T CA 1.116 63.003 62.100 -0.355 0.000 1.131 134 T CB -0.071 68.504 68.868 -0.487 0.000 0.871 134 T HN 0.071 nan 8.240 nan 0.000 0.479 135 F N 0.527 120.489 119.950 0.020 0.000 2.764 135 F HA 0.418 4.956 4.527 0.019 0.000 0.310 135 F C 0.563 176.391 175.800 0.046 0.000 1.124 135 F CA -1.107 56.913 58.000 0.034 0.000 1.252 135 F CB -0.038 38.991 39.000 0.047 0.000 1.010 135 F HN -0.154 nan 8.300 nan 0.000 0.518 136 K N 1.290 121.775 120.400 0.141 0.000 3.177 136 K HA -0.218 4.114 4.320 0.020 0.000 0.266 136 K C -0.415 176.258 176.600 0.122 0.000 0.937 136 K CA 0.448 56.798 56.287 0.105 0.000 0.702 136 K CB -1.733 30.812 32.500 0.075 0.000 1.365 136 K HN 0.375 nan 8.250 nan 0.000 0.466 137 I N 1.976 122.638 120.570 0.153 0.000 2.337 137 I HA 0.162 4.344 4.170 0.020 0.000 0.291 137 I C -1.478 174.696 176.117 0.094 0.000 1.046 137 I CA -2.259 59.118 61.300 0.127 0.000 1.324 137 I CB 0.396 38.503 38.000 0.178 0.000 1.409 137 I HN -0.056 nan 8.210 nan 0.000 0.494 138 P HA -0.016 nan 4.420 nan 0.000 0.271 138 P C 0.765 178.076 177.300 0.019 0.000 1.218 138 P CA -0.118 63.004 63.100 0.036 0.000 0.780 138 P CB 1.766 33.478 31.700 0.019 0.000 0.901 139 V N 2.432 122.353 119.914 0.013 0.000 2.427 139 V HA -0.232 3.900 4.120 0.020 0.000 0.248 139 V C 1.791 177.830 176.094 -0.091 0.000 1.051 139 V CA 2.681 64.957 62.300 -0.040 0.000 1.048 139 V CB -1.173 30.647 31.823 -0.005 0.000 0.666 139 V HN 0.676 nan 8.190 nan 0.000 0.456 140 D N -2.079 118.291 120.400 -0.049 0.000 2.347 140 D HA -0.104 4.548 4.640 0.020 0.000 0.215 140 D C 1.673 177.948 176.300 -0.042 0.000 0.976 140 D CA 1.304 55.275 54.000 -0.049 0.000 0.884 140 D CB -0.189 40.597 40.800 -0.025 0.000 0.915 140 D HN 0.425 nan 8.370 nan 0.000 0.526 141 T N 0.002 114.533 114.554 -0.038 0.000 2.939 141 T HA 0.019 4.380 4.350 0.020 0.000 0.254 141 T C 1.573 176.249 174.700 -0.041 0.000 1.041 141 T CA 0.314 62.394 62.100 -0.033 0.000 1.142 141 T CB -0.229 68.617 68.868 -0.037 0.000 0.874 141 T HN 0.076 nan 8.240 nan 0.000 0.452 142 L N 1.577 122.757 121.223 -0.071 0.000 2.012 142 L HA -0.046 4.305 4.340 0.020 0.000 0.210 142 L C 2.031 178.832 176.870 -0.115 0.000 1.073 142 L CA 1.598 56.375 54.840 -0.104 0.000 0.748 142 L CB -0.746 41.224 42.059 -0.149 0.000 0.891 142 L HN 0.124 nan 8.230 nan 0.000 0.431 143 I N -0.490 119.986 120.570 -0.157 0.000 2.179 143 I HA -0.276 3.906 4.170 0.020 0.000 0.242 143 I C 2.387 178.459 176.117 -0.075 0.000 1.088 143 I CA 1.850 63.061 61.300 -0.147 0.000 1.357 143 I CB -1.757 36.151 38.000 -0.153 0.000 1.051 143 I HN 0.310 nan 8.210 nan 0.000 0.409 144 T N 0.154 114.686 114.554 -0.037 0.000 2.788 144 T HA -0.236 4.126 4.350 0.020 0.000 0.268 144 T C 1.837 176.550 174.700 0.022 0.000 1.044 144 T CA 1.440 63.536 62.100 -0.006 0.000 1.139 144 T CB -0.505 68.368 68.868 0.008 0.000 0.867 144 T HN 0.306 nan 8.240 nan 0.000 0.454 145 Y N 1.820 122.067 120.300 -0.088 0.000 2.133 145 Y HA -0.005 4.557 4.550 0.020 0.000 0.287 145 Y C 1.998 177.853 175.900 -0.075 0.000 1.134 145 Y CA 0.990 59.039 58.100 -0.085 0.000 1.133 145 Y CB -0.594 37.795 38.460 -0.119 0.000 0.987 145 Y HN 0.101 nan 8.280 nan 0.000 0.502 146 L N -0.686 120.434 121.223 -0.171 0.000 2.079 146 L HA -0.288 4.064 4.340 0.020 0.000 0.210 146 L C 2.524 179.277 176.870 -0.195 0.000 1.081 146 L CA 1.129 55.823 54.840 -0.243 0.000 0.752 146 L CB -0.631 41.329 42.059 -0.165 0.000 0.896 146 L HN 0.303 nan 8.230 nan 0.000 0.433 147 M N -0.403 119.120 119.600 -0.127 0.000 2.065 147 M HA -0.179 4.313 4.480 0.020 0.000 0.259 147 M C 2.411 178.674 176.300 -0.062 0.000 1.069 147 M CA 2.276 57.530 55.300 -0.077 0.000 1.110 147 M CB -1.488 31.084 32.600 -0.046 0.000 1.328 147 M HN 0.312 nan 8.290 nan 0.000 0.405 148 T N 0.816 115.322 114.554 -0.081 0.000 2.857 148 T HA -0.088 4.274 4.350 0.020 0.000 0.266 148 T C 1.857 176.544 174.700 -0.021 0.000 1.048 148 T CA 0.901 62.995 62.100 -0.010 0.000 1.139 148 T CB -0.483 68.371 68.868 -0.022 0.000 0.874 148 T HN 0.201 nan 8.240 nan 0.000 0.455 149 L N 1.609 122.666 121.223 -0.277 0.000 2.012 149 L HA -0.054 4.298 4.340 0.020 0.000 0.210 149 L C 2.514 179.405 176.870 0.034 0.000 1.073 149 L CA 1.962 56.644 54.840 -0.264 0.000 0.748 149 L CB -0.710 41.019 42.059 -0.549 0.000 0.891 149 L HN 0.234 nan 8.230 nan 0.000 0.431 150 E N -0.789 119.409 120.200 -0.003 0.000 2.118 150 E HA -0.250 4.112 4.350 0.020 0.000 0.195 150 E C 1.771 178.438 176.600 0.112 0.000 0.992 150 E CA 1.543 57.975 56.400 0.053 0.000 0.804 150 E CB -0.078 29.595 29.700 -0.045 0.000 0.741 150 E HN 0.549 nan 8.360 nan 0.000 0.458 151 D N -0.582 119.868 120.400 0.084 0.000 2.144 151 D HA -0.149 4.503 4.640 0.020 0.000 0.199 151 D C 1.387 177.712 176.300 0.043 0.000 0.984 151 D CA 1.138 55.174 54.000 0.060 0.000 0.834 151 D CB -0.234 40.586 40.800 0.035 0.000 0.955 151 D HN 0.388 nan 8.370 nan 0.000 0.465 152 H N -1.599 117.487 119.070 0.027 0.000 2.551 152 H HA 0.092 4.660 4.556 0.020 0.000 0.266 152 H C -0.115 175.127 175.328 -0.144 0.000 0.977 152 H CA 0.067 56.100 56.048 -0.024 0.000 1.163 152 H CB -0.039 29.672 29.762 -0.086 0.000 1.381 152 H HN 0.126 nan 8.280 nan 0.000 0.581 153 Y N 0.492 120.776 120.300 -0.026 0.000 2.336 153 Y HA 0.083 4.645 4.550 0.020 0.000 0.331 153 Y C 0.440 176.329 175.900 -0.017 0.000 1.211 153 Y CA -0.058 57.980 58.100 -0.104 0.000 1.346 153 Y CB 0.466 38.890 38.460 -0.060 0.000 1.271 153 Y HN 0.235 nan 8.280 nan 0.000 0.538 154 H N 1.529 120.726 119.070 0.212 0.000 2.652 154 H HA 0.330 4.898 4.556 0.020 0.000 0.298 154 H C 0.492 175.893 175.328 0.121 0.000 1.076 154 H CA -0.182 55.945 56.048 0.132 0.000 1.360 154 H CB 1.398 31.232 29.762 0.119 0.000 1.421 154 H HN 0.925 nan 8.280 nan 0.000 0.464 155 A N 3.144 126.086 122.820 0.203 0.000 1.930 155 A HA -0.196 4.136 4.320 0.020 0.000 0.217 155 A C 1.870 179.519 177.584 0.108 0.000 1.175 155 A CA 1.531 53.642 52.037 0.123 0.000 0.627 155 A CB -0.159 18.888 19.000 0.078 0.000 0.815 155 A HN 0.886 nan 8.150 nan 0.000 0.443 156 D N -0.396 120.067 120.400 0.105 0.000 2.363 156 D HA 0.021 4.673 4.640 0.020 0.000 0.226 156 D C 0.200 176.560 176.300 0.100 0.000 1.020 156 D CA 0.206 54.252 54.000 0.077 0.000 0.892 156 D CB -0.518 40.307 40.800 0.041 0.000 0.900 156 D HN 0.152 nan 8.370 nan 0.000 0.531 157 V N 1.344 121.349 119.914 0.151 0.000 2.432 157 V HA 0.346 4.478 4.120 0.020 0.000 0.271 157 V C 1.623 177.795 176.094 0.131 0.000 1.046 157 V CA -0.105 62.293 62.300 0.163 0.000 0.945 157 V CB 0.915 32.883 31.823 0.241 0.000 0.992 157 V HN 0.215 nan 8.190 nan 0.000 0.471 158 A N 4.596 127.484 122.820 0.114 0.000 1.865 158 A HA -0.209 4.123 4.320 0.020 0.000 0.217 158 A C 1.836 179.499 177.584 0.132 0.000 1.191 158 A CA 2.250 54.347 52.037 0.100 0.000 0.623 158 A CB -0.432 18.614 19.000 0.077 0.000 0.826 158 A HN 0.931 nan 8.150 nan 0.000 0.444 159 Y N -1.241 119.032 120.300 -0.046 0.000 2.447 159 Y HA 0.209 4.771 4.550 0.019 0.000 0.286 159 Y C 0.835 176.568 175.900 -0.278 0.000 1.153 159 Y CA 0.493 58.498 58.100 -0.158 0.000 1.241 159 Y CB 0.209 38.422 38.460 -0.410 0.000 1.284 159 Y HN 0.372 nan 8.280 nan 0.000 0.520 160 H N 2.134 121.171 119.070 -0.054 0.000 3.220 160 H HA 0.184 4.752 4.556 0.020 0.000 0.225 160 H C -0.796 174.529 175.328 -0.006 0.000 1.869 160 H CA -0.064 55.845 56.048 -0.231 0.000 1.428 160 H CB -0.933 28.431 29.762 -0.662 0.000 1.792 160 H HN 0.416 nan 8.280 nan 0.000 0.595 161 N N -0.843 117.912 118.700 0.093 0.000 3.091 161 N HA 0.050 4.801 4.740 0.020 0.000 0.329 161 N C 0.960 176.412 175.510 -0.097 0.000 1.430 161 N CA -0.966 52.171 53.050 0.145 0.000 0.755 161 N CB 0.374 38.921 38.487 0.101 0.000 1.626 161 N HN 0.108 nan 8.380 nan 0.000 0.614 162 N N 0.097 118.670 118.700 -0.210 0.000 2.364 162 N HA -0.124 4.627 4.740 0.020 0.000 0.183 162 N C 1.057 176.364 175.510 -0.337 0.000 1.022 162 N CA 1.248 53.993 53.050 -0.507 0.000 0.883 162 N CB -0.532 37.795 38.487 -0.266 0.000 0.965 162 N HN 0.688 nan 8.380 nan 0.000 0.438 163 I N 0.360 120.838 120.570 -0.153 0.000 2.193 163 I HA -0.202 3.980 4.170 0.020 0.000 0.240 163 I C 2.606 178.685 176.117 -0.065 0.000 1.084 163 I CA 1.332 62.574 61.300 -0.097 0.000 1.365 163 I CB -0.632 37.346 38.000 -0.036 0.000 1.064 163 I HN 0.149 nan 8.210 nan 0.000 0.410 164 H N 1.501 120.492 119.070 -0.132 0.000 2.353 164 H HA -0.214 4.354 4.556 0.019 0.000 0.298 164 H C 2.122 177.252 175.328 -0.329 0.000 1.103 164 H CA 1.851 57.639 56.048 -0.433 0.000 1.293 164 H CB -0.073 29.282 29.762 -0.679 0.000 1.372 164 H HN 0.320 nan 8.280 nan 0.000 0.501 165 A N 0.938 123.541 122.820 -0.360 0.000 1.865 165 A HA -0.151 4.181 4.320 0.020 0.000 0.217 165 A C 2.694 180.074 177.584 -0.340 0.000 1.191 165 A CA 2.222 54.033 52.037 -0.375 0.000 0.623 165 A CB -1.569 16.964 19.000 -0.779 0.000 0.826 165 A HN 0.666 nan 8.150 nan 0.000 0.444 166 A N -0.375 122.254 122.820 -0.318 0.000 1.933 166 A HA -0.180 4.152 4.320 0.020 0.000 0.218 166 A C 1.848 179.286 177.584 -0.244 0.000 1.175 166 A CA 2.173 54.066 52.037 -0.240 0.000 0.628 166 A CB -0.716 18.162 19.000 -0.202 0.000 0.814 166 A HN 0.556 nan 8.150 nan 0.000 0.444 167 D N -0.077 120.145 120.400 -0.296 0.000 2.103 167 D HA -0.152 4.500 4.640 0.020 0.000 0.190 167 D C 1.841 177.910 176.300 -0.385 0.000 0.997 167 D CA 1.952 55.750 54.000 -0.336 0.000 0.833 167 D CB -0.280 40.275 40.800 -0.408 0.000 0.961 167 D HN 0.154 nan 8.370 nan 0.000 0.447 168 V N -0.036 119.586 119.914 -0.486 0.000 2.407 168 V HA -0.205 3.926 4.120 0.020 0.000 0.248 168 V C 2.703 178.626 176.094 -0.284 0.000 1.055 168 V CA 1.306 63.342 62.300 -0.439 0.000 1.049 168 V CB -0.429 31.030 31.823 -0.607 0.000 0.662 168 V HN 0.136 nan 8.190 nan 0.000 0.455 169 V N -0.227 119.549 119.914 -0.230 0.000 2.233 169 V HA -0.325 3.807 4.120 0.020 0.000 0.247 169 V C 2.548 178.617 176.094 -0.041 0.000 1.050 169 V CA 2.398 64.630 62.300 -0.113 0.000 1.010 169 V CB -0.763 31.008 31.823 -0.088 0.000 0.637 169 V HN 0.536 nan 8.190 nan 0.000 0.444 170 Q N 0.051 119.811 119.800 -0.067 0.000 2.135 170 Q HA -0.198 4.154 4.340 0.020 0.000 0.204 170 Q C 2.383 178.393 176.000 0.017 0.000 0.981 170 Q CA 2.342 58.149 55.803 0.006 0.000 0.856 170 Q CB -0.242 28.458 28.738 -0.064 0.000 0.902 170 Q HN 0.685 nan 8.270 nan 0.000 0.425 171 S N -0.104 115.531 115.700 -0.109 0.000 2.368 171 S HA -0.097 4.385 4.470 0.020 0.000 0.224 171 S C 1.992 176.686 174.600 0.157 0.000 1.029 171 S CA 1.554 59.716 58.200 -0.064 0.000 0.988 171 S CB -0.386 62.665 63.200 -0.247 0.000 0.838 171 S HN 0.457 nan 8.310 nan 0.000 0.462 172 T N 0.949 115.528 114.554 0.041 0.000 2.708 172 T HA -0.172 4.190 4.350 0.020 0.000 0.266 172 T C 1.758 176.518 174.700 0.100 0.000 1.037 172 T CA 1.849 63.969 62.100 0.032 0.000 1.146 172 T CB -0.548 68.298 68.868 -0.037 0.000 0.865 172 T HN 0.604 nan 8.240 nan 0.000 0.435 173 H N 0.937 120.031 119.070 0.039 0.000 2.390 173 H HA -0.052 4.517 4.556 0.021 0.000 0.298 173 H C 1.902 177.292 175.328 0.103 0.000 1.106 173 H CA 1.489 57.574 56.048 0.062 0.000 1.297 173 H CB -0.629 29.167 29.762 0.056 0.000 1.375 173 H HN 0.170 nan 8.280 nan 0.000 0.509 174 V N 0.377 120.258 119.914 -0.055 0.000 2.323 174 V HA -0.188 3.944 4.120 0.020 0.000 0.244 174 V C 2.700 178.827 176.094 0.056 0.000 1.041 174 V CA 1.693 63.977 62.300 -0.026 0.000 1.025 174 V CB -0.571 31.418 31.823 0.275 0.000 0.656 174 V HN 0.386 nan 8.190 nan 0.000 0.451 175 L N -0.560 120.754 121.223 0.152 0.000 2.191 175 L HA -0.158 4.194 4.340 0.020 0.000 0.212 175 L C 2.246 179.218 176.870 0.169 0.000 1.103 175 L CA 1.210 56.151 54.840 0.168 0.000 0.769 175 L CB -0.510 41.631 42.059 0.137 0.000 0.908 175 L HN 0.299 nan 8.230 nan 0.000 0.438 176 L N -1.141 120.139 121.223 0.094 0.000 2.456 176 L HA -0.124 4.228 4.340 0.020 0.000 0.224 176 L C 1.759 178.691 176.870 0.102 0.000 1.148 176 L CA 0.602 55.498 54.840 0.093 0.000 0.825 176 L CB -0.131 41.962 42.059 0.056 0.000 0.937 176 L HN 0.173 nan 8.230 nan 0.000 0.450 177 S N -1.858 113.874 115.700 0.053 0.000 2.603 177 S HA 0.043 4.525 4.470 0.020 0.000 0.232 177 S C 0.720 175.345 174.600 0.041 0.000 1.016 177 S CA -0.216 58.003 58.200 0.032 0.000 0.976 177 S CB 0.268 63.443 63.200 -0.041 0.000 0.921 177 S HN 0.480 nan 8.310 nan 0.000 0.516 178 T N 1.627 116.220 114.554 0.065 0.000 2.928 178 T HA 0.127 4.489 4.350 0.020 0.000 0.305 178 T C -1.722 172.995 174.700 0.029 0.000 1.035 178 T CA -1.049 61.077 62.100 0.044 0.000 1.145 178 T CB 0.319 69.225 68.868 0.064 0.000 0.963 178 T HN -0.097 nan 8.240 nan 0.000 0.545 179 P HA -0.243 nan 4.420 nan 0.000 0.219 179 P C 1.589 178.883 177.300 -0.010 0.000 1.161 179 P CA 1.998 65.095 63.100 -0.004 0.000 0.909 179 P CB -0.421 31.268 31.700 -0.018 0.000 0.793 180 A N -1.779 121.025 122.820 -0.027 0.000 2.259 180 A HA -0.056 4.276 4.320 0.020 0.000 0.212 180 A C 1.763 179.321 177.584 -0.044 0.000 1.178 180 A CA 1.035 53.043 52.037 -0.048 0.000 0.734 180 A CB -1.259 17.691 19.000 -0.083 0.000 0.774 180 A HN 0.223 nan 8.150 nan 0.000 0.481 181 L N -1.002 120.223 121.223 0.002 0.000 3.229 181 L HA 0.210 4.562 4.340 0.020 0.000 0.286 181 L C 0.418 177.321 176.870 0.055 0.000 1.239 181 L CA -0.284 54.579 54.840 0.039 0.000 1.035 181 L CB 0.385 42.549 42.059 0.175 0.000 1.408 181 L HN 0.349 nan 8.230 nan 0.000 0.593 182 E N 1.234 121.449 120.200 0.025 0.000 2.376 182 E HA 0.184 4.546 4.350 0.020 0.000 0.266 182 E C 1.194 177.800 176.600 0.010 0.000 1.009 182 E CA 0.803 57.221 56.400 0.030 0.000 0.902 182 E CB 0.721 30.430 29.700 0.015 0.000 0.972 182 E HN 0.313 nan 8.360 nan 0.000 0.439 183 A N 2.956 125.796 122.820 0.033 0.000 3.408 183 A HA -0.260 4.072 4.320 0.020 0.000 0.269 183 A C 1.352 178.919 177.584 -0.027 0.000 1.124 183 A CA 1.284 53.331 52.037 0.016 0.000 0.999 183 A CB -2.055 16.945 19.000 -0.000 0.000 1.067 183 A HN 0.501 nan 8.150 nan 0.000 0.815 184 V N -1.836 118.029 119.914 -0.082 0.000 2.343 184 V HA -0.060 4.072 4.120 0.020 0.000 0.247 184 V C 1.314 177.179 176.094 -0.381 0.000 1.051 184 V CA 2.128 64.254 62.300 -0.291 0.000 1.036 184 V CB -0.509 31.028 31.823 -0.476 0.000 0.654 184 V HN 0.537 nan 8.190 nan 0.000 0.451 185 F N 0.345 120.312 119.950 0.028 0.000 2.425 185 F HA 0.463 5.001 4.527 0.018 0.000 0.331 185 F C 0.933 176.762 175.800 0.047 0.000 1.085 185 F CA -0.843 57.181 58.000 0.039 0.000 1.028 185 F CB 0.924 39.953 39.000 0.049 0.000 1.177 185 F HN -0.050 nan 8.300 nan 0.000 0.487 186 T N -2.042 112.661 114.554 0.248 0.000 2.828 186 T HA 0.127 4.489 4.350 0.020 0.000 0.290 186 T C 0.768 175.587 174.700 0.198 0.000 1.019 186 T CA -0.759 61.444 62.100 0.173 0.000 1.031 186 T CB 0.823 69.779 68.868 0.147 0.000 1.001 186 T HN 0.495 nan 8.240 nan 0.000 0.531 187 D N 0.108 120.610 120.400 0.171 0.000 2.158 187 D HA -0.100 4.552 4.640 0.020 0.000 0.197 187 D C 1.883 178.433 176.300 0.416 0.000 0.995 187 D CA 0.840 54.980 54.000 0.233 0.000 0.846 187 D CB -0.323 40.517 40.800 0.066 0.000 0.941 187 D HN 0.420 nan 8.370 nan 0.000 0.456 188 L N 1.020 122.497 121.223 0.424 0.000 2.056 188 L HA -0.125 4.227 4.340 0.020 0.000 0.207 188 L C 2.031 178.953 176.870 0.086 0.000 1.078 188 L CA 1.650 56.637 54.840 0.245 0.000 0.749 188 L CB -0.234 41.943 42.059 0.197 0.000 0.901 188 L HN -0.076 nan 8.230 nan 0.000 0.433 189 E N -0.448 119.838 120.200 0.144 0.000 2.072 189 E HA -0.219 4.143 4.350 0.020 0.000 0.191 189 E C 2.227 178.845 176.600 0.030 0.000 0.985 189 E CA 1.651 58.121 56.400 0.116 0.000 0.801 189 E CB -0.195 29.653 29.700 0.247 0.000 0.750 189 E HN 0.522 nan 8.360 nan 0.000 0.452 190 I N 0.809 121.418 120.570 0.066 0.000 2.127 190 I HA -0.287 3.895 4.170 0.020 0.000 0.241 190 I C 2.468 178.588 176.117 0.005 0.000 1.075 190 I CA 0.701 62.012 61.300 0.019 0.000 1.334 190 I CB -0.272 37.779 38.000 0.085 0.000 1.040 190 I HN 0.159 nan 8.210 nan 0.000 0.405 191 L N 1.241 122.464 121.223 0.001 0.000 2.043 191 L HA -0.246 4.106 4.340 0.020 0.000 0.212 191 L C 2.499 179.375 176.870 0.010 0.000 1.075 191 L CA 2.267 57.059 54.840 -0.081 0.000 0.752 191 L CB -0.853 41.022 42.059 -0.307 0.000 0.891 191 L HN 0.236 nan 8.230 nan 0.000 0.432 192 A N -0.574 122.241 122.820 -0.008 0.000 1.877 192 A HA -0.074 4.257 4.320 0.020 0.000 0.216 192 A C 2.460 180.116 177.584 0.120 0.000 1.186 192 A CA 1.924 53.997 52.037 0.060 0.000 0.620 192 A CB -1.243 17.776 19.000 0.032 0.000 0.822 192 A HN 0.601 nan 8.150 nan 0.000 0.443 193 A N -0.379 122.461 122.820 0.034 0.000 1.933 193 A HA -0.039 4.293 4.320 0.020 0.000 0.218 193 A C 2.122 179.730 177.584 0.040 0.000 1.175 193 A CA 1.503 53.539 52.037 -0.002 0.000 0.628 193 A CB -0.542 18.393 19.000 -0.107 0.000 0.814 193 A HN 0.502 nan 8.150 nan 0.000 0.444 194 I N -2.168 118.458 120.570 0.092 0.000 2.193 194 I HA -0.169 4.013 4.170 0.020 0.000 0.240 194 I C 2.298 178.543 176.117 0.213 0.000 1.084 194 I CA 1.381 62.769 61.300 0.146 0.000 1.365 194 I CB -0.348 37.767 38.000 0.192 0.000 1.064 194 I HN 0.422 nan 8.210 nan 0.000 0.410 195 F N 1.882 121.926 119.950 0.157 0.000 2.120 195 F HA -0.298 4.241 4.527 0.020 0.000 0.300 195 F C 2.424 178.285 175.800 0.101 0.000 1.095 195 F CA 1.464 59.567 58.000 0.173 0.000 1.249 195 F CB -0.375 38.760 39.000 0.225 0.000 0.995 195 F HN 0.030 nan 8.300 nan 0.000 0.480 196 A N -0.494 122.396 122.820 0.116 0.000 1.865 196 A HA -0.206 4.126 4.320 0.020 0.000 0.217 196 A C 2.401 179.959 177.584 -0.044 0.000 1.191 196 A CA 2.187 54.236 52.037 0.019 0.000 0.623 196 A CB -1.425 17.625 19.000 0.085 0.000 0.826 196 A HN 0.427 nan 8.150 nan 0.000 0.444 197 S N -0.292 115.368 115.700 -0.068 0.000 2.374 197 S HA -0.133 4.349 4.470 0.020 0.000 0.227 197 S C 2.297 176.859 174.600 -0.062 0.000 1.037 197 S CA 1.392 59.490 58.200 -0.170 0.000 1.024 197 S CB -0.544 62.558 63.200 -0.164 0.000 0.861 197 S HN 0.833 nan 8.310 nan 0.000 0.456 198 A N 1.515 124.296 122.820 -0.065 0.000 1.908 198 A HA -0.092 4.240 4.320 0.020 0.000 0.218 198 A C 2.094 179.671 177.584 -0.012 0.000 1.181 198 A CA 1.711 53.707 52.037 -0.068 0.000 0.627 198 A CB -0.705 18.243 19.000 -0.087 0.000 0.818 198 A HN 0.717 nan 8.150 nan 0.000 0.445 199 I N -3.739 116.744 120.570 -0.146 0.000 3.783 199 I HA 0.057 4.239 4.170 0.020 0.000 0.310 199 I C 1.973 178.062 176.117 -0.047 0.000 1.274 199 I CA 0.781 61.991 61.300 -0.150 0.000 1.294 199 I CB -0.534 37.208 38.000 -0.429 0.000 1.051 199 I HN 0.458 nan 8.210 nan 0.000 0.435 200 H N 0.763 119.781 119.070 -0.087 0.000 2.518 200 H HA -0.146 4.422 4.556 0.020 0.000 0.294 200 H C 0.276 175.455 175.328 -0.247 0.000 1.083 200 H CA 1.657 57.667 56.048 -0.065 0.000 1.264 200 H CB -0.385 29.372 29.762 -0.010 0.000 1.370 200 H HN 0.445 nan 8.280 nan 0.000 0.560 201 D N 0.672 120.590 120.400 -0.803 0.000 2.540 201 D HA 0.101 4.753 4.640 0.020 0.000 0.229 201 D C 0.055 175.793 176.300 -0.937 0.000 1.250 201 D CA -0.262 53.090 54.000 -1.078 0.000 0.817 201 D CB 1.034 41.554 40.800 -0.467 0.000 1.060 201 D HN 0.123 nan 8.370 nan 0.000 0.508 202 V N 1.499 120.828 119.914 -0.974 0.000 2.928 202 V HA -0.082 4.050 4.120 0.020 0.000 0.307 202 V C 0.839 176.651 176.094 -0.469 0.000 1.105 202 V CA 1.010 62.570 62.300 -1.233 0.000 1.223 202 V CB 0.778 32.129 31.823 -0.786 0.000 0.930 202 V HN 0.351 nan 8.190 nan 0.000 0.499 203 D N 2.400 122.481 120.400 -0.532 0.000 2.983 203 D HA -0.230 4.422 4.640 0.020 0.000 0.225 203 D C 0.244 176.486 176.300 -0.096 0.000 1.174 203 D CA 1.357 55.176 54.000 -0.303 0.000 0.831 203 D CB -1.472 39.375 40.800 0.078 0.000 1.104 203 D HN 0.884 nan 8.370 nan 0.000 0.421 204 H N 0.005 118.984 119.070 -0.152 0.000 3.046 204 H HA 0.090 4.658 4.556 0.020 0.000 0.303 204 H C -1.405 174.014 175.328 0.152 0.000 1.002 204 H CA -0.312 55.785 56.048 0.081 0.000 1.460 204 H CB 1.188 30.980 29.762 0.051 0.000 1.493 204 H HN 0.154 nan 8.280 nan 0.000 0.559 205 P HA 0.032 nan 4.420 nan 0.000 0.233 205 P C 0.634 178.138 177.300 0.341 0.000 1.167 205 P CA 1.339 64.645 63.100 0.342 0.000 0.770 205 P CB 0.559 32.345 31.700 0.145 0.000 0.837 206 G N -0.420 108.705 108.800 0.542 0.000 2.130 206 G HA2 -0.121 3.851 3.960 0.020 0.000 0.216 206 G HA3 -0.121 3.851 3.960 0.020 0.000 0.216 206 G C -0.024 174.995 174.900 0.197 0.000 0.999 206 G CA -0.006 45.306 45.100 0.353 0.000 0.686 206 G HN 0.553 nan 8.290 nan 0.000 0.515 207 V N -2.107 117.902 119.914 0.159 0.000 3.040 207 V HA 0.960 5.092 4.120 0.020 0.000 0.312 207 V C 0.538 176.667 176.094 0.058 0.000 1.115 207 V CA -0.230 62.046 62.300 -0.039 0.000 0.998 207 V CB 1.571 33.186 31.823 -0.347 0.000 1.042 207 V HN 1.374 nan 8.190 nan 0.000 0.433 208 S N 1.538 117.259 115.700 0.036 0.000 2.632 208 S HA 0.296 4.778 4.470 0.020 0.000 0.267 208 S C 0.810 175.445 174.600 0.059 0.000 1.276 208 S CA -0.190 58.037 58.200 0.044 0.000 0.998 208 S CB 0.622 63.823 63.200 0.000 0.000 0.953 208 S HN 0.805 nan 8.310 nan 0.000 0.547 209 N N 1.109 119.819 118.700 0.016 0.000 2.037 209 N HA -0.196 4.556 4.740 0.020 0.000 0.196 209 N C 1.714 177.245 175.510 0.034 0.000 1.034 209 N CA 1.827 54.880 53.050 0.005 0.000 0.861 209 N CB -0.875 37.608 38.487 -0.007 0.000 1.039 209 N HN 0.763 nan 8.380 nan 0.000 0.427 210 Q N 0.144 119.968 119.800 0.040 0.000 2.096 210 Q HA -0.072 4.279 4.340 0.020 0.000 0.204 210 Q C 1.882 177.912 176.000 0.051 0.000 0.982 210 Q CA 1.212 57.035 55.803 0.033 0.000 0.850 210 Q CB -0.643 28.110 28.738 0.024 0.000 0.901 210 Q HN 0.456 nan 8.270 nan 0.000 0.422 211 F N -0.379 119.544 119.950 -0.044 0.000 2.134 211 F HA -0.134 4.405 4.527 0.020 0.000 0.299 211 F C 1.520 177.301 175.800 -0.031 0.000 1.097 211 F CA 1.226 59.204 58.000 -0.036 0.000 1.264 211 F CB -0.061 38.919 39.000 -0.034 0.000 1.001 211 F HN 0.090 nan 8.300 nan 0.000 0.479 212 L N -0.254 121.035 121.223 0.110 0.000 2.141 212 L HA -0.193 4.159 4.340 0.020 0.000 0.209 212 L C 2.376 179.199 176.870 -0.079 0.000 1.094 212 L CA 1.008 55.853 54.840 0.009 0.000 0.763 212 L CB -0.586 41.499 42.059 0.043 0.000 0.908 212 L HN 0.203 nan 8.230 nan 0.000 0.437 213 I N -0.096 120.439 120.570 -0.059 0.000 2.110 213 I HA -0.271 3.911 4.170 0.020 0.000 0.236 213 I C 2.158 178.210 176.117 -0.109 0.000 1.068 213 I CA 1.200 62.462 61.300 -0.063 0.000 1.333 213 I CB -0.461 37.519 38.000 -0.033 0.000 1.054 213 I HN 0.315 nan 8.210 nan 0.000 0.402 214 N N 0.575 119.192 118.700 -0.139 0.000 2.272 214 N HA -0.146 4.605 4.740 0.020 0.000 0.185 214 N C 1.633 177.004 175.510 -0.232 0.000 1.014 214 N CA 1.974 54.926 53.050 -0.163 0.000 0.870 214 N CB -0.483 37.915 38.487 -0.148 0.000 0.975 214 N HN 0.499 nan 8.380 nan 0.000 0.433 215 T N -1.938 112.407 114.554 -0.349 0.000 3.144 215 T HA 0.102 4.464 4.350 0.020 0.000 0.249 215 T C 0.267 174.852 174.700 -0.193 0.000 1.089 215 T CA -0.415 61.478 62.100 -0.345 0.000 0.989 215 T CB -0.108 68.406 68.868 -0.590 0.000 0.992 215 T HN 0.021 nan 8.240 nan 0.000 0.540 216 N N 2.174 120.789 118.700 -0.143 0.000 2.727 216 N HA -0.161 4.591 4.740 0.020 0.000 0.249 216 N C 0.114 175.580 175.510 -0.073 0.000 1.048 216 N CA 1.082 54.079 53.050 -0.089 0.000 0.714 216 N CB -1.923 36.521 38.487 -0.072 0.000 0.959 216 N HN 0.908 nan 8.380 nan 0.000 0.544 217 S N -1.260 114.395 115.700 -0.075 0.000 2.589 217 S HA 0.200 4.682 4.470 0.020 0.000 0.265 217 S C 1.387 175.966 174.600 -0.035 0.000 1.342 217 S CA -0.317 57.855 58.200 -0.048 0.000 1.005 217 S CB 1.691 64.872 63.200 -0.031 0.000 0.909 217 S HN 0.288 nan 8.310 nan 0.000 0.555 218 E N 0.474 120.656 120.200 -0.030 0.000 2.070 218 E HA -0.141 4.221 4.350 0.020 0.000 0.197 218 E C 1.737 178.317 176.600 -0.034 0.000 1.004 218 E CA 1.673 58.053 56.400 -0.033 0.000 0.805 218 E CB -0.405 29.277 29.700 -0.029 0.000 0.744 218 E HN 0.712 nan 8.360 nan 0.000 0.451 219 L N -0.524 120.685 121.223 -0.024 0.000 2.056 219 L HA -0.121 4.231 4.340 0.020 0.000 0.207 219 L C 2.428 179.359 176.870 0.102 0.000 1.078 219 L CA 0.981 55.843 54.840 0.037 0.000 0.749 219 L CB -0.406 41.634 42.059 -0.031 0.000 0.901 219 L HN 0.210 nan 8.230 nan 0.000 0.433 220 A N -0.225 122.617 122.820 0.037 0.000 1.930 220 A HA -0.192 4.139 4.320 0.020 0.000 0.217 220 A C 2.174 179.770 177.584 0.019 0.000 1.175 220 A CA 1.307 53.366 52.037 0.037 0.000 0.627 220 A CB -0.538 18.460 19.000 -0.004 0.000 0.815 220 A HN 0.314 nan 8.150 nan 0.000 0.443 221 L N -1.115 120.099 121.223 -0.014 0.000 1.994 221 L HA -0.150 4.202 4.340 0.020 0.000 0.208 221 L C 2.442 179.273 176.870 -0.066 0.000 1.071 221 L CA 2.678 57.497 54.840 -0.035 0.000 0.745 221 L CB -0.509 41.524 42.059 -0.044 0.000 0.892 221 L HN 0.424 nan 8.230 nan 0.000 0.431 222 M N -1.136 118.396 119.600 -0.113 0.000 2.106 222 M HA -0.261 4.231 4.480 0.020 0.000 0.259 222 M C 1.234 177.301 176.300 -0.389 0.000 1.068 222 M CA 1.955 57.081 55.300 -0.291 0.000 1.100 222 M CB -0.454 31.904 32.600 -0.403 0.000 1.351 222 M HN 0.351 nan 8.290 nan 0.000 0.404 223 Y N -0.136 120.153 120.300 -0.019 0.000 2.584 223 Y HA 0.341 4.904 4.550 0.020 0.000 0.254 223 Y C 0.376 176.267 175.900 -0.015 0.000 1.177 223 Y CA -0.631 57.461 58.100 -0.014 0.000 1.216 223 Y CB -0.210 38.241 38.460 -0.016 0.000 1.172 223 Y HN 0.291 nan 8.280 nan 0.000 0.529 224 N N 1.246 119.992 118.700 0.077 0.000 2.740 224 N HA -0.228 4.524 4.740 0.020 0.000 0.248 224 N C -0.802 174.736 175.510 0.046 0.000 1.062 224 N CA 1.438 54.514 53.050 0.043 0.000 0.704 224 N CB -1.270 37.236 38.487 0.032 0.000 0.968 224 N HN 0.507 nan 8.380 nan 0.000 0.547 225 D N -2.316 118.114 120.400 0.049 0.000 3.012 225 D HA -0.171 4.481 4.640 0.020 0.000 0.222 225 D C -0.047 176.270 176.300 0.028 0.000 1.167 225 D CA 1.711 55.728 54.000 0.029 0.000 0.854 225 D CB -1.713 39.094 40.800 0.011 0.000 1.107 225 D HN 0.754 nan 8.370 nan 0.000 0.421 226 S N -1.644 114.081 115.700 0.042 0.000 2.647 226 S HA 0.527 5.009 4.470 0.020 0.000 0.300 226 S C 0.382 174.986 174.600 0.006 0.000 1.129 226 S CA 0.255 58.471 58.200 0.026 0.000 1.029 226 S CB 2.372 65.592 63.200 0.032 0.000 1.007 226 S HN 0.261 nan 8.310 nan 0.000 0.484 227 S N 2.029 117.720 115.700 -0.015 0.000 3.559 227 S HA -0.151 4.331 4.470 0.020 0.000 0.369 227 S C 1.254 175.769 174.600 -0.141 0.000 0.987 227 S CA 0.628 58.797 58.200 -0.052 0.000 1.187 227 S CB -2.179 60.998 63.200 -0.038 0.000 0.914 227 S HN 0.865 nan 8.310 nan 0.000 0.480 228 V N 0.540 120.381 119.914 -0.122 0.000 2.231 228 V HA -0.278 3.854 4.120 0.020 0.000 0.248 228 V C 2.264 178.141 176.094 -0.362 0.000 1.054 228 V CA 2.595 64.787 62.300 -0.182 0.000 1.015 228 V CB -0.504 31.282 31.823 -0.062 0.000 0.638 228 V HN 0.669 nan 8.190 nan 0.000 0.444 229 L N -0.673 120.357 121.223 -0.322 0.000 2.027 229 L HA -0.178 4.174 4.340 0.020 0.000 0.206 229 L C 2.649 179.082 176.870 -0.728 0.000 1.074 229 L CA 1.513 56.024 54.840 -0.548 0.000 0.745 229 L CB -0.624 41.153 42.059 -0.470 0.000 0.898 229 L HN 0.313 nan 8.230 nan 0.000 0.433 230 E N 0.158 120.172 120.200 -0.310 0.000 2.070 230 E HA -0.222 4.140 4.350 0.020 0.000 0.197 230 E C 1.978 178.477 176.600 -0.169 0.000 1.004 230 E CA 1.184 57.536 56.400 -0.080 0.000 0.805 230 E CB -0.323 29.388 29.700 0.019 0.000 0.744 230 E HN 0.349 nan 8.360 nan 0.000 0.451 231 N N -0.138 118.364 118.700 -0.330 0.000 2.069 231 N HA -0.197 4.555 4.740 0.020 0.000 0.191 231 N C 1.867 177.114 175.510 -0.437 0.000 1.031 231 N CA 1.474 54.256 53.050 -0.447 0.000 0.852 231 N CB -0.369 37.590 38.487 -0.879 0.000 1.018 231 N HN 0.299 nan 8.380 nan 0.000 0.423 232 H N 0.463 119.129 119.070 -0.674 0.000 2.423 232 H HA -0.031 4.537 4.556 0.020 0.000 0.297 232 H C 1.798 177.016 175.328 -0.184 0.000 1.075 232 H CA 1.579 57.417 56.048 -0.351 0.000 1.342 232 H CB 0.015 29.577 29.762 -0.333 0.000 1.395 232 H HN 0.300 nan 8.280 nan 0.000 0.530 233 H N -0.040 118.929 119.070 -0.167 0.000 2.321 233 H HA -0.097 4.471 4.556 0.020 0.000 0.300 233 H C 2.552 177.805 175.328 -0.126 0.000 1.087 233 H CA 1.468 57.400 56.048 -0.193 0.000 1.319 233 H CB -0.550 29.138 29.762 -0.124 0.000 1.379 233 H HN 0.353 nan 8.280 nan 0.000 0.501 234 L N 0.242 121.524 121.223 0.099 0.000 2.017 234 L HA -0.168 4.184 4.340 0.020 0.000 0.208 234 L C 2.871 179.906 176.870 0.275 0.000 1.073 234 L CA 1.101 56.078 54.840 0.227 0.000 0.745 234 L CB -0.516 41.691 42.059 0.246 0.000 0.894 234 L HN 0.228 nan 8.230 nan 0.000 0.432 235 A N -0.514 122.378 122.820 0.121 0.000 1.883 235 A HA -0.172 4.160 4.320 0.020 0.000 0.217 235 A C 2.320 179.947 177.584 0.073 0.000 1.186 235 A CA 2.044 54.156 52.037 0.126 0.000 0.624 235 A CB -0.900 18.177 19.000 0.129 0.000 0.822 235 A HN 0.197 nan 8.150 nan 0.000 0.444 236 V N -0.134 119.719 119.914 -0.102 0.000 2.270 236 V HA -0.156 3.976 4.120 0.020 0.000 0.245 236 V C 2.863 178.924 176.094 -0.056 0.000 1.043 236 V CA 1.977 64.189 62.300 -0.146 0.000 1.014 236 V CB -1.545 30.093 31.823 -0.308 0.000 0.645 236 V HN 0.615 nan 8.190 nan 0.000 0.447 237 G N -0.972 107.805 108.800 -0.039 0.000 2.442 237 G HA2 -0.264 3.708 3.960 0.020 0.000 0.219 237 G HA3 -0.264 3.708 3.960 0.020 0.000 0.219 237 G C 1.487 176.467 174.900 0.133 0.000 1.141 237 G CA 0.912 45.998 45.100 -0.024 0.000 0.763 237 G HN 0.459 nan 8.290 nan 0.000 0.554 238 F N 0.480 120.555 119.950 0.208 0.000 2.234 238 F HA 0.209 4.748 4.527 0.020 0.000 0.296 238 F C 2.534 178.423 175.800 0.147 0.000 1.089 238 F CA 1.226 59.366 58.000 0.233 0.000 1.343 238 F CB 0.014 39.125 39.000 0.185 0.000 1.040 238 F HN 0.039 nan 8.300 nan 0.000 0.498 239 K N 0.628 121.185 120.400 0.261 0.000 2.148 239 K HA -0.118 4.214 4.320 0.020 0.000 0.204 239 K C 1.923 178.591 176.600 0.114 0.000 1.050 239 K CA 0.964 57.343 56.287 0.153 0.000 0.942 239 K CB -0.255 32.299 32.500 0.089 0.000 0.724 239 K HN 0.274 nan 8.250 nan 0.000 0.446 240 L N 1.117 122.404 121.223 0.106 0.000 2.353 240 L HA -0.160 4.192 4.340 0.020 0.000 0.220 240 L C 2.046 179.044 176.870 0.214 0.000 1.133 240 L CA 0.532 55.431 54.840 0.099 0.000 0.798 240 L CB -0.275 41.792 42.059 0.012 0.000 0.922 240 L HN 0.206 nan 8.230 nan 0.000 0.445 241 L N -0.865 120.472 121.223 0.190 0.000 2.131 241 L HA -0.229 4.123 4.340 0.020 0.000 0.210 241 L C 2.438 179.333 176.870 0.042 0.000 1.092 241 L CA 1.200 56.056 54.840 0.028 0.000 0.759 241 L CB -0.466 41.573 42.059 -0.034 0.000 0.903 241 L HN 0.324 nan 8.230 nan 0.000 0.435 242 Q N -0.203 119.641 119.800 0.073 0.000 2.488 242 Q HA -0.042 4.310 4.340 0.020 0.000 0.211 242 Q C 0.262 176.291 176.000 0.049 0.000 0.967 242 Q CA 0.266 56.103 55.803 0.057 0.000 0.926 242 Q CB 0.093 28.868 28.738 0.062 0.000 0.992 242 Q HN 0.490 nan 8.270 nan 0.000 0.506 243 E N 1.467 121.702 120.200 0.059 0.000 2.408 243 E HA -0.041 4.321 4.350 0.020 0.000 0.259 243 E C -0.198 176.428 176.600 0.044 0.000 1.110 243 E CA -0.083 56.349 56.400 0.053 0.000 0.929 243 E CB 0.464 30.201 29.700 0.062 0.000 0.971 243 E HN 0.072 nan 8.360 nan 0.000 0.438 244 E N 1.887 122.110 120.200 0.038 0.000 2.752 244 E HA -0.213 4.149 4.350 0.020 0.000 0.241 244 E C -0.326 176.290 176.600 0.027 0.000 1.016 244 E CA 0.480 56.898 56.400 0.029 0.000 0.952 244 E CB -0.577 29.139 29.700 0.027 0.000 0.921 244 E HN 0.521 nan 8.360 nan 0.000 0.515 245 N N 2.895 121.606 118.700 0.018 0.000 2.688 245 N HA -0.238 4.514 4.740 0.020 0.000 0.258 245 N C -0.856 174.662 175.510 0.013 0.000 1.016 245 N CA 1.036 54.092 53.050 0.010 0.000 0.747 245 N CB -1.186 37.305 38.487 0.008 0.000 0.895 245 N HN 0.526 nan 8.380 nan 0.000 0.543 246 C N -0.907 118.400 119.300 0.013 0.000 3.642 246 C HA 0.226 4.698 4.460 0.020 0.000 0.305 246 C C 0.486 175.405 174.990 -0.119 0.000 1.492 246 C CA -0.747 58.288 59.018 0.029 0.000 1.809 246 C CB -0.250 27.576 27.740 0.143 0.000 2.639 246 C HN 0.570 nan 8.230 nan 0.000 0.672 247 D N 2.495 122.823 120.400 -0.119 0.000 2.398 247 D HA 0.095 4.746 4.640 0.020 0.000 0.250 247 D C 1.262 177.402 176.300 -0.266 0.000 1.287 247 D CA 0.060 53.944 54.000 -0.194 0.000 0.992 247 D CB 0.115 40.871 40.800 -0.073 0.000 1.071 247 D HN 0.622 nan 8.370 nan 0.000 0.514 248 I N -0.581 119.663 120.570 -0.544 0.000 3.176 248 I HA -0.044 4.138 4.170 0.020 0.000 0.275 248 I C 0.556 176.420 176.117 -0.422 0.000 1.298 248 I CA 0.538 61.523 61.300 -0.525 0.000 1.445 248 I CB -0.240 37.343 38.000 -0.696 0.000 1.075 248 I HN 0.007 nan 8.210 nan 0.000 0.482 249 F N 1.883 121.722 119.950 -0.186 0.000 2.678 249 F HA 0.173 4.712 4.527 0.020 0.000 0.305 249 F C 2.391 178.145 175.800 -0.077 0.000 1.090 249 F CA -0.478 57.426 58.000 -0.159 0.000 1.272 249 F CB -0.706 38.165 39.000 -0.216 0.000 1.060 249 F HN 0.210 nan 8.300 nan 0.000 0.576 250 Q N 0.388 120.229 119.800 0.068 0.000 2.096 250 Q HA -0.236 4.116 4.340 0.020 0.000 0.208 250 Q C 0.322 176.362 176.000 0.066 0.000 0.993 250 Q CA 2.033 57.867 55.803 0.052 0.000 0.862 250 Q CB -0.638 28.111 28.738 0.018 0.000 0.915 250 Q HN 0.181 nan 8.270 nan 0.000 0.416 251 N N 0.558 119.307 118.700 0.081 0.000 2.575 251 N HA 0.256 5.008 4.740 0.020 0.000 0.275 251 N C -1.285 174.293 175.510 0.113 0.000 1.202 251 N CA 0.058 53.158 53.050 0.084 0.000 0.945 251 N CB 0.398 38.932 38.487 0.079 0.000 1.247 251 N HN 0.136 nan 8.380 nan 0.000 0.510 252 L N 0.160 121.446 121.223 0.104 0.000 2.334 252 L HA 0.359 4.710 4.340 0.020 0.000 0.273 252 L C 0.952 177.855 176.870 0.056 0.000 1.013 252 L CA -0.705 54.194 54.840 0.098 0.000 0.816 252 L CB 1.562 43.655 42.059 0.058 0.000 1.278 252 L HN 0.090 nan 8.230 nan 0.000 0.431 253 T N -1.634 112.950 114.554 0.051 0.000 2.926 253 T HA 0.099 4.461 4.350 0.020 0.000 0.307 253 T C 1.114 175.818 174.700 0.005 0.000 1.059 253 T CA -0.267 61.849 62.100 0.027 0.000 1.122 253 T CB 0.557 69.441 68.868 0.027 0.000 0.972 253 T HN 0.655 nan 8.240 nan 0.000 0.545 254 K N 1.708 122.108 120.400 -0.001 0.000 2.113 254 K HA -0.193 4.139 4.320 0.020 0.000 0.208 254 K C 2.297 178.881 176.600 -0.027 0.000 1.047 254 K CA 1.745 58.023 56.287 -0.015 0.000 0.928 254 K CB -0.194 32.299 32.500 -0.012 0.000 0.716 254 K HN 0.752 nan 8.250 nan 0.000 0.446 255 K N 0.278 120.667 120.400 -0.018 0.000 2.063 255 K HA -0.236 4.096 4.320 0.020 0.000 0.208 255 K C 2.137 178.720 176.600 -0.029 0.000 1.048 255 K CA 1.946 58.219 56.287 -0.022 0.000 0.928 255 K CB 0.010 32.505 32.500 -0.010 0.000 0.713 255 K HN 0.303 nan 8.250 nan 0.000 0.442 256 Q N -0.308 119.480 119.800 -0.021 0.000 1.994 256 Q HA -0.179 4.173 4.340 0.020 0.000 0.198 256 Q C 2.170 178.099 176.000 -0.118 0.000 0.976 256 Q CA 1.562 57.344 55.803 -0.035 0.000 0.828 256 Q CB -0.171 28.576 28.738 0.014 0.000 0.894 256 Q HN 0.175 nan 8.270 nan 0.000 0.432 257 R N 1.107 121.528 120.500 -0.131 0.000 2.103 257 R HA -0.201 4.151 4.340 0.020 0.000 0.242 257 R C 1.940 178.148 176.300 -0.154 0.000 1.142 257 R CA 1.912 57.896 56.100 -0.193 0.000 0.960 257 R CB -0.219 30.018 30.300 -0.106 0.000 0.858 257 R HN 0.288 nan 8.270 nan 0.000 0.439 258 Q N -0.679 119.061 119.800 -0.100 0.000 2.123 258 Q HA -0.079 4.273 4.340 0.020 0.000 0.199 258 Q C 2.140 178.091 176.000 -0.082 0.000 0.966 258 Q CA 1.543 57.294 55.803 -0.086 0.000 0.845 258 Q CB 0.005 28.702 28.738 -0.068 0.000 0.907 258 Q HN 0.434 nan 8.270 nan 0.000 0.439 259 S N 0.773 116.427 115.700 -0.076 0.000 2.371 259 S HA -0.102 4.380 4.470 0.020 0.000 0.224 259 S C 1.892 176.475 174.600 -0.029 0.000 1.029 259 S CA 0.569 58.739 58.200 -0.051 0.000 0.978 259 S CB -0.137 63.046 63.200 -0.029 0.000 0.833 259 S HN 0.398 nan 8.310 nan 0.000 0.466 260 L N 1.450 122.611 121.223 -0.103 0.000 1.989 260 L HA -0.081 4.271 4.340 0.020 0.000 0.211 260 L C 2.696 179.552 176.870 -0.023 0.000 1.071 260 L CA 2.004 56.756 54.840 -0.146 0.000 0.749 260 L CB -0.468 41.331 42.059 -0.434 0.000 0.890 260 L HN 0.320 nan 8.230 nan 0.000 0.431 261 R N 0.116 120.603 120.500 -0.022 0.000 2.091 261 R HA -0.272 4.080 4.340 0.020 0.000 0.238 261 R C 2.459 178.798 176.300 0.065 0.000 1.136 261 R CA 2.164 58.308 56.100 0.072 0.000 0.959 261 R CB -0.302 29.912 30.300 -0.144 0.000 0.856 261 R HN 0.361 nan 8.270 nan 0.000 0.437 262 K N 0.093 120.507 120.400 0.023 0.000 2.044 262 K HA -0.191 4.141 4.320 0.020 0.000 0.210 262 K C 2.078 178.764 176.600 0.143 0.000 1.049 262 K CA 2.091 58.409 56.287 0.053 0.000 0.927 262 K CB -0.068 32.438 32.500 0.010 0.000 0.713 262 K HN 0.237 nan 8.250 nan 0.000 0.443 263 M N 0.097 119.799 119.600 0.171 0.000 2.123 263 M HA -0.140 4.352 4.480 0.020 0.000 0.263 263 M C 2.197 178.600 176.300 0.172 0.000 1.069 263 M CA 1.174 56.590 55.300 0.193 0.000 1.133 263 M CB -0.101 32.604 32.600 0.174 0.000 1.356 263 M HN -0.009 nan 8.290 nan 0.000 0.415 264 V N 0.963 121.008 119.914 0.218 0.000 2.332 264 V HA -0.281 3.851 4.120 0.020 0.000 0.248 264 V C 2.225 178.488 176.094 0.281 0.000 1.055 264 V CA 1.816 64.293 62.300 0.294 0.000 1.038 264 V CB -0.622 31.494 31.823 0.489 0.000 0.651 264 V HN 0.418 nan 8.190 nan 0.000 0.450 265 I N -0.002 120.730 120.570 0.269 0.000 2.179 265 I HA -0.243 3.939 4.170 0.020 0.000 0.242 265 I C 2.307 178.507 176.117 0.138 0.000 1.088 265 I CA 1.708 63.124 61.300 0.193 0.000 1.357 265 I CB -0.482 37.586 38.000 0.112 0.000 1.051 265 I HN 0.307 nan 8.210 nan 0.000 0.409 266 D N 0.811 121.288 120.400 0.128 0.000 2.144 266 D HA -0.134 4.517 4.640 0.020 0.000 0.199 266 D C 2.204 178.551 176.300 0.080 0.000 0.984 266 D CA 1.340 55.400 54.000 0.100 0.000 0.834 266 D CB -0.146 40.723 40.800 0.115 0.000 0.955 266 D HN 0.328 nan 8.370 nan 0.000 0.465 267 I N 0.142 120.765 120.570 0.089 0.000 2.110 267 I HA -0.223 3.959 4.170 0.020 0.000 0.236 267 I C 2.466 178.634 176.117 0.085 0.000 1.068 267 I CA 0.610 61.951 61.300 0.067 0.000 1.333 267 I CB -0.333 37.703 38.000 0.060 0.000 1.054 267 I HN -0.134 nan 8.210 nan 0.000 0.402 268 V N 1.207 121.193 119.914 0.121 0.000 2.392 268 V HA -0.286 3.846 4.120 0.020 0.000 0.249 268 V C 2.385 178.557 176.094 0.130 0.000 1.059 268 V CA 1.741 64.132 62.300 0.151 0.000 1.051 268 V CB -0.596 31.332 31.823 0.176 0.000 0.658 268 V HN 0.383 nan 8.190 nan 0.000 0.455 269 L N 0.001 121.282 121.223 0.097 0.000 2.191 269 L HA -0.115 4.237 4.340 0.020 0.000 0.212 269 L C 2.532 179.430 176.870 0.047 0.000 1.103 269 L CA 1.269 56.147 54.840 0.064 0.000 0.769 269 L CB -0.642 41.447 42.059 0.050 0.000 0.908 269 L HN 0.377 nan 8.230 nan 0.000 0.438 270 A N -0.240 122.603 122.820 0.037 0.000 2.168 270 A HA -0.121 4.211 4.320 0.020 0.000 0.215 270 A C 2.308 179.876 177.584 -0.028 0.000 1.152 270 A CA 1.463 53.490 52.037 -0.016 0.000 0.716 270 A CB -0.662 18.320 19.000 -0.031 0.000 0.794 270 A HN 0.500 nan 8.150 nan 0.000 0.465 271 T N -2.166 112.438 114.554 0.083 0.000 3.035 271 T HA -0.058 4.304 4.350 0.020 0.000 0.268 271 T C 0.673 175.482 174.700 0.183 0.000 1.109 271 T CA 0.498 62.711 62.100 0.189 0.000 1.119 271 T CB -0.502 68.546 68.868 0.299 0.000 0.900 271 T HN 0.348 nan 8.240 nan 0.000 0.503 272 D N 1.299 121.766 120.400 0.112 0.000 2.472 272 D HA -0.027 4.625 4.640 0.020 0.000 0.248 272 D C 1.140 177.502 176.300 0.103 0.000 1.174 272 D CA -0.128 53.931 54.000 0.099 0.000 0.883 272 D CB 0.766 41.598 40.800 0.054 0.000 1.149 272 D HN 0.038 nan 8.370 nan 0.000 0.488 273 M N 2.633 122.321 119.600 0.147 0.000 2.374 273 M HA -0.131 4.361 4.480 0.020 0.000 0.264 273 M C 1.978 178.369 176.300 0.151 0.000 1.067 273 M CA 0.692 56.102 55.300 0.183 0.000 1.103 273 M CB -1.284 31.428 32.600 0.186 0.000 1.402 273 M HN 0.478 nan 8.290 nan 0.000 0.444 274 S N -0.491 115.270 115.700 0.102 0.000 2.555 274 S HA -0.004 4.478 4.470 0.020 0.000 0.230 274 S C 1.574 176.216 174.600 0.070 0.000 0.978 274 S CA 0.427 58.677 58.200 0.083 0.000 0.934 274 S CB -0.204 63.029 63.200 0.056 0.000 0.766 274 S HN 0.496 nan 8.310 nan 0.000 0.533 275 K N -0.020 120.412 120.400 0.054 0.000 2.352 275 K HA 0.103 4.435 4.320 0.020 0.000 0.194 275 K C 1.624 178.217 176.600 -0.012 0.000 1.038 275 K CA 0.473 56.764 56.287 0.006 0.000 1.023 275 K CB -0.222 32.258 32.500 -0.033 0.000 0.840 275 K HN 0.516 nan 8.250 nan 0.000 0.519 276 H N 1.876 120.912 119.070 -0.057 0.000 2.330 276 H HA -0.175 4.392 4.556 0.019 0.000 0.290 276 H C 1.986 177.328 175.328 0.023 0.000 1.111 276 H CA 2.100 58.135 56.048 -0.021 0.000 1.226 276 H CB 0.105 29.961 29.762 0.157 0.000 1.355 276 H HN -0.031 nan 8.280 nan 0.000 0.485 277 M N 0.286 119.882 119.600 -0.006 0.000 2.159 277 M HA -0.161 4.331 4.480 0.020 0.000 0.263 277 M C 1.784 178.035 176.300 -0.083 0.000 1.063 277 M CA 1.260 56.530 55.300 -0.050 0.000 1.110 277 M CB -0.655 31.980 32.600 0.058 0.000 1.374 277 M HN 0.493 nan 8.290 nan 0.000 0.411 278 N N 0.318 118.983 118.700 -0.059 0.000 2.135 278 N HA -0.059 4.693 4.740 0.020 0.000 0.186 278 N C 1.984 177.447 175.510 -0.077 0.000 1.027 278 N CA 0.986 54.005 53.050 -0.051 0.000 0.849 278 N CB -0.355 38.114 38.487 -0.030 0.000 1.002 278 N HN 0.338 nan 8.380 nan 0.000 0.425 279 L N 0.837 121.991 121.223 -0.115 0.000 2.013 279 L HA -0.207 4.145 4.340 0.020 0.000 0.212 279 L C 2.446 179.251 176.870 -0.108 0.000 1.073 279 L CA 1.023 55.792 54.840 -0.119 0.000 0.753 279 L CB -0.378 41.569 42.059 -0.186 0.000 0.890 279 L HN 0.139 nan 8.230 nan 0.000 0.432 280 L N -0.183 120.931 121.223 -0.181 0.000 2.017 280 L HA -0.178 4.173 4.340 0.020 0.000 0.208 280 L C 2.640 179.463 176.870 -0.078 0.000 1.073 280 L CA 2.102 56.851 54.840 -0.152 0.000 0.745 280 L CB -0.761 41.140 42.059 -0.263 0.000 0.894 280 L HN 0.183 nan 8.230 nan 0.000 0.432 281 A N -0.689 122.088 122.820 -0.070 0.000 1.892 281 A HA -0.272 4.060 4.320 0.020 0.000 0.218 281 A C 2.032 179.599 177.584 -0.028 0.000 1.188 281 A CA 2.119 54.134 52.037 -0.036 0.000 0.631 281 A CB -1.006 17.978 19.000 -0.027 0.000 0.822 281 A HN 0.571 nan 8.150 nan 0.000 0.447 282 D N -0.607 119.774 120.400 -0.032 0.000 2.123 282 D HA -0.132 4.520 4.640 0.020 0.000 0.196 282 D C 1.828 178.118 176.300 -0.017 0.000 0.992 282 D CA 1.344 55.331 54.000 -0.022 0.000 0.833 282 D CB -0.411 40.377 40.800 -0.022 0.000 0.954 282 D HN 0.354 nan 8.370 nan 0.000 0.455 283 L N 1.134 122.347 121.223 -0.017 0.000 2.093 283 L HA -0.121 4.231 4.340 0.020 0.000 0.208 283 L C 1.973 178.833 176.870 -0.015 0.000 1.085 283 L CA 1.641 56.479 54.840 -0.004 0.000 0.755 283 L CB -0.185 41.885 42.059 0.018 0.000 0.904 283 L HN -0.143 nan 8.230 nan 0.000 0.435 284 K N -1.297 119.092 120.400 -0.018 0.000 2.026 284 K HA -0.145 4.187 4.320 0.020 0.000 0.208 284 K C 1.888 178.475 176.600 -0.021 0.000 1.048 284 K CA 1.962 58.238 56.287 -0.018 0.000 0.929 284 K CB -0.442 32.050 32.500 -0.013 0.000 0.713 284 K HN 0.363 nan 8.250 nan 0.000 0.439 285 T N 1.562 116.104 114.554 -0.019 0.000 2.720 285 T HA -0.186 4.176 4.350 0.020 0.000 0.268 285 T C 1.754 176.439 174.700 -0.025 0.000 1.037 285 T CA 1.463 63.552 62.100 -0.019 0.000 1.144 285 T CB -0.126 68.733 68.868 -0.015 0.000 0.864 285 T HN 0.249 nan 8.240 nan 0.000 0.444 286 M N 0.802 120.386 119.600 -0.027 0.000 2.213 286 M HA -0.074 4.418 4.480 0.020 0.000 0.263 286 M C 2.044 178.314 176.300 -0.049 0.000 1.062 286 M CA 1.176 56.455 55.300 -0.034 0.000 1.105 286 M CB -0.207 32.375 32.600 -0.031 0.000 1.385 286 M HN 0.060 nan 8.290 nan 0.000 0.417 287 V N 0.648 120.531 119.914 -0.051 0.000 2.343 287 V HA -0.267 3.865 4.120 0.020 0.000 0.247 287 V C 1.970 178.029 176.094 -0.057 0.000 1.051 287 V CA 2.129 64.391 62.300 -0.064 0.000 1.036 287 V CB -0.750 31.037 31.823 -0.061 0.000 0.654 287 V HN 0.531 nan 8.190 nan 0.000 0.451 288 E N 0.296 120.470 120.200 -0.044 0.000 2.110 288 E HA -0.167 4.195 4.350 0.020 0.000 0.193 288 E C 1.755 178.331 176.600 -0.040 0.000 0.988 288 E CA 1.745 58.122 56.400 -0.040 0.000 0.804 288 E CB -0.165 29.518 29.700 -0.029 0.000 0.745 288 E HN 0.754 nan 8.360 nan 0.000 0.458 289 T N -0.394 114.137 114.554 -0.039 0.000 3.243 289 T HA 0.144 4.506 4.350 0.020 0.000 0.264 289 T C 0.110 174.783 174.700 -0.045 0.000 1.000 289 T CA -0.692 61.386 62.100 -0.037 0.000 0.901 289 T CB -0.283 68.567 68.868 -0.029 0.000 1.083 289 T HN 0.025 nan 8.240 nan 0.000 0.559 290 K N 1.283 121.650 120.400 -0.055 0.000 2.355 290 K HA 0.331 4.663 4.320 0.020 0.000 0.270 290 K C -0.738 175.826 176.600 -0.061 0.000 1.003 290 K CA -0.476 55.772 56.287 -0.065 0.000 0.957 290 K CB 0.646 33.097 32.500 -0.081 0.000 0.939 290 K HN 0.126 nan 8.250 nan 0.000 0.482 291 K N 2.186 122.548 120.400 -0.063 0.000 2.413 291 K HA 0.296 4.628 4.320 0.020 0.000 0.257 291 K C -0.954 175.609 176.600 -0.063 0.000 0.946 291 K CA -0.985 55.268 56.287 -0.057 0.000 0.823 291 K CB 2.061 34.531 32.500 -0.051 0.000 1.109 291 K HN 0.594 nan 8.250 nan 0.000 0.427 292 V N -0.874 119.007 119.914 -0.056 0.000 2.769 292 V HA 0.566 4.698 4.120 0.020 0.000 0.312 292 V C 0.327 176.394 176.094 -0.045 0.000 1.061 292 V CA -0.953 61.315 62.300 -0.055 0.000 0.931 292 V CB 1.420 33.211 31.823 -0.053 0.000 1.010 292 V HN 0.876 nan 8.190 nan 0.000 0.433 293 T N 0.205 114.733 114.554 -0.043 0.000 2.732 293 T HA 0.251 4.613 4.350 0.020 0.000 0.287 293 T C 1.531 176.214 174.700 -0.029 0.000 0.993 293 T CA 0.351 62.430 62.100 -0.035 0.000 0.966 293 T CB 0.920 69.767 68.868 -0.034 0.000 1.047 293 T HN 1.496 nan 8.240 nan 0.000 0.527 294 S N 0.562 116.248 115.700 -0.024 0.000 2.383 294 S HA -0.159 4.323 4.470 0.020 0.000 0.229 294 S C 2.166 176.756 174.600 -0.017 0.000 1.030 294 S CA 1.372 59.560 58.200 -0.019 0.000 1.002 294 S CB -1.321 61.869 63.200 -0.017 0.000 0.829 294 S HN 0.698 nan 8.310 nan 0.000 0.467 295 S N 1.120 116.809 115.700 -0.019 0.000 2.399 295 S HA 0.272 4.754 4.470 0.020 0.000 0.231 295 S C 1.562 176.151 174.600 -0.018 0.000 1.022 295 S CA 0.944 59.133 58.200 -0.017 0.000 0.983 295 S CB -0.752 62.437 63.200 -0.018 0.000 0.803 295 S HN 1.306 nan 8.310 nan 0.000 0.480 296 G N 0.486 109.272 108.800 -0.023 0.000 2.145 296 G HA2 -0.172 3.800 3.960 0.020 0.000 0.176 296 G HA3 -0.172 3.800 3.960 0.020 0.000 0.176 296 G C -0.168 174.711 174.900 -0.035 0.000 1.013 296 G CA -0.200 44.885 45.100 -0.024 0.000 0.689 296 G HN 0.386 nan 8.290 nan 0.000 0.506 297 V N 1.352 121.241 119.914 -0.041 0.000 2.481 297 V HA 0.561 4.693 4.120 0.020 0.000 0.286 297 V C 1.246 177.298 176.094 -0.069 0.000 1.042 297 V CA -0.831 61.437 62.300 -0.053 0.000 0.928 297 V CB 1.766 33.560 31.823 -0.047 0.000 0.986 297 V HN 0.342 nan 8.190 nan 0.000 0.462 298 L N 4.751 125.920 121.223 -0.090 0.000 2.456 298 L HA 0.261 4.613 4.340 0.020 0.000 0.272 298 L C -0.322 176.479 176.870 -0.116 0.000 1.189 298 L CA 0.058 54.834 54.840 -0.107 0.000 0.846 298 L CB 0.519 42.500 42.059 -0.131 0.000 1.111 298 L HN 0.466 nan 8.230 nan 0.000 0.475 299 L N 5.888 127.050 121.223 -0.101 0.000 2.262 299 L HA 0.419 4.771 4.340 0.020 0.000 0.288 299 L C -0.678 176.130 176.870 -0.102 0.000 1.035 299 L CA -0.153 54.630 54.840 -0.096 0.000 0.820 299 L CB 0.768 42.786 42.059 -0.069 0.000 1.204 299 L HN 0.460 nan 8.230 nan 0.000 0.424 300 L N 3.314 124.461 121.223 -0.127 0.000 2.454 300 L HA 0.284 4.636 4.340 0.020 0.000 0.258 300 L C 0.620 177.432 176.870 -0.095 0.000 1.025 300 L CA -0.276 54.493 54.840 -0.119 0.000 0.901 300 L CB 1.567 43.521 42.059 -0.174 0.000 1.210 300 L HN 0.536 nan 8.230 nan 0.000 0.457 301 D N 1.631 121.997 120.400 -0.056 0.000 2.120 301 D HA -0.075 4.577 4.640 0.020 0.000 0.202 301 D C 0.483 176.781 176.300 -0.004 0.000 0.972 301 D CA 0.933 54.914 54.000 -0.032 0.000 0.837 301 D CB 0.500 41.287 40.800 -0.022 0.000 0.989 301 D HN 0.591 nan 8.370 nan 0.000 0.469 302 N N -0.124 118.581 118.700 0.009 0.000 2.515 302 N HA -0.084 4.668 4.740 0.020 0.000 0.279 302 N C 0.802 176.363 175.510 0.085 0.000 1.164 302 N CA -0.494 52.589 53.050 0.055 0.000 0.982 302 N CB 0.432 38.950 38.487 0.052 0.000 1.170 302 N HN 0.094 nan 8.380 nan 0.000 0.474 303 Y N 1.669 121.977 120.300 0.014 0.000 2.151 303 Y HA -0.297 4.266 4.550 0.021 0.000 0.284 303 Y C 2.571 178.495 175.900 0.041 0.000 1.166 303 Y CA 2.471 60.591 58.100 0.034 0.000 1.163 303 Y CB -0.399 38.080 38.460 0.031 0.000 0.974 303 Y HN 0.681 nan 8.280 nan 0.000 0.511 304 S N -0.153 115.629 115.700 0.137 0.000 2.374 304 S HA -0.232 4.250 4.470 0.020 0.000 0.227 304 S C 1.691 176.264 174.600 -0.046 0.000 1.037 304 S CA 2.080 60.311 58.200 0.053 0.000 1.024 304 S CB -0.517 62.738 63.200 0.091 0.000 0.861 304 S HN 0.653 nan 8.310 nan 0.000 0.456 305 D N 0.397 120.777 120.400 -0.034 0.000 2.162 305 D HA 0.055 4.707 4.640 0.020 0.000 0.203 305 D C 2.353 178.629 176.300 -0.041 0.000 0.967 305 D CA 0.752 54.730 54.000 -0.037 0.000 0.840 305 D CB -0.271 40.509 40.800 -0.034 0.000 0.972 305 D HN 0.417 nan 8.370 nan 0.000 0.482 306 R N 0.220 120.681 120.500 -0.065 0.000 2.070 306 R HA -0.072 4.280 4.340 0.020 0.000 0.233 306 R C 2.302 178.637 176.300 0.060 0.000 1.137 306 R CA 0.737 56.848 56.100 0.019 0.000 0.945 306 R CB -0.470 29.831 30.300 0.001 0.000 0.845 306 R HN 0.107 nan 8.270 nan 0.000 0.430 307 I N 1.315 121.750 120.570 -0.224 0.000 2.335 307 I HA -0.292 3.890 4.170 0.020 0.000 0.251 307 I C 2.398 178.465 176.117 -0.084 0.000 1.129 307 I CA 1.553 62.707 61.300 -0.243 0.000 1.402 307 I CB -0.225 37.429 38.000 -0.577 0.000 1.069 307 I HN 0.197 nan 8.210 nan 0.000 0.424 308 Q N -0.428 119.337 119.800 -0.059 0.000 2.124 308 Q HA -0.173 4.179 4.340 0.020 0.000 0.202 308 Q C 2.197 178.231 176.000 0.057 0.000 0.977 308 Q CA 2.125 57.925 55.803 -0.004 0.000 0.850 308 Q CB -0.014 28.720 28.738 -0.006 0.000 0.901 308 Q HN 0.447 nan 8.270 nan 0.000 0.429 309 V N 0.762 120.743 119.914 0.112 0.000 2.358 309 V HA -0.270 3.862 4.120 0.020 0.000 0.246 309 V C 2.249 178.475 176.094 0.220 0.000 1.047 309 V CA 1.541 63.976 62.300 0.226 0.000 1.035 309 V CB -0.463 31.541 31.823 0.301 0.000 0.658 309 V HN 0.387 nan 8.190 nan 0.000 0.452 310 L N -0.634 120.652 121.223 0.105 0.000 2.083 310 L HA -0.247 4.105 4.340 0.020 0.000 0.209 310 L C 2.650 179.503 176.870 -0.029 0.000 1.083 310 L CA 1.648 56.460 54.840 -0.047 0.000 0.752 310 L CB -0.648 41.335 42.059 -0.126 0.000 0.899 310 L HN 0.357 nan 8.230 nan 0.000 0.433 311 Q N -0.201 119.599 119.800 0.000 0.000 2.030 311 Q HA -0.208 4.144 4.340 0.020 0.000 0.204 311 Q C 2.106 178.110 176.000 0.007 0.000 0.986 311 Q CA 1.629 57.432 55.803 -0.000 0.000 0.843 311 Q CB -0.186 28.550 28.738 -0.003 0.000 0.904 311 Q HN 0.535 nan 8.270 nan 0.000 0.420 312 N N 0.339 119.059 118.700 0.034 0.000 2.166 312 N HA -0.152 4.600 4.740 0.020 0.000 0.186 312 N C 1.770 177.167 175.510 -0.188 0.000 1.019 312 N CA 0.982 54.049 53.050 0.028 0.000 0.856 312 N CB -0.158 38.416 38.487 0.145 0.000 0.993 312 N HN 0.293 nan 8.380 nan 0.000 0.426 313 M N 0.927 120.397 119.600 -0.217 0.000 2.065 313 M HA -0.141 4.351 4.480 0.020 0.000 0.259 313 M C 1.766 177.829 176.300 -0.395 0.000 1.069 313 M CA 1.500 56.480 55.300 -0.534 0.000 1.110 313 M CB 0.056 32.526 32.600 -0.215 0.000 1.328 313 M HN -0.129 nan 8.290 nan 0.000 0.405 314 V N -0.472 119.319 119.914 -0.204 0.000 2.548 314 V HA -0.236 3.896 4.120 0.020 0.000 0.249 314 V C 2.283 178.305 176.094 -0.121 0.000 1.055 314 V CA 2.037 64.236 62.300 -0.168 0.000 1.065 314 V CB -1.306 30.442 31.823 -0.125 0.000 0.681 314 V HN 0.592 nan 8.190 nan 0.000 0.462 315 H N -0.241 118.722 119.070 -0.178 0.000 2.357 315 H HA -0.159 4.409 4.556 0.020 0.000 0.301 315 H C 2.232 177.451 175.328 -0.182 0.000 1.082 315 H CA 2.127 58.106 56.048 -0.114 0.000 1.342 315 H CB -0.538 29.181 29.762 -0.071 0.000 1.389 315 H HN 0.388 nan 8.280 nan 0.000 0.511 316 C N 0.335 119.345 119.300 -0.483 0.000 2.429 316 C HA 0.010 4.482 4.460 0.020 0.000 0.277 316 C C 3.113 177.949 174.990 -0.258 0.000 1.262 316 C CA 1.012 59.584 59.018 -0.743 0.000 1.733 316 C CB -1.324 25.536 27.740 -1.467 0.000 2.010 316 C HN 0.781 nan 8.230 nan 0.000 0.483 317 A N 0.278 122.978 122.820 -0.200 0.000 1.940 317 A HA -0.265 4.067 4.320 0.020 0.000 0.219 317 A C 1.799 179.320 177.584 -0.106 0.000 1.176 317 A CA 2.392 54.396 52.037 -0.056 0.000 0.631 317 A CB -0.754 18.164 19.000 -0.136 0.000 0.814 317 A HN 0.607 nan 8.150 nan 0.000 0.446 318 D N -0.780 119.548 120.400 -0.119 0.000 2.219 318 D HA -0.037 4.615 4.640 0.020 0.000 0.205 318 D C 0.782 177.125 176.300 0.071 0.000 0.970 318 D CA 0.782 54.784 54.000 0.002 0.000 0.851 318 D CB -0.059 40.813 40.800 0.120 0.000 0.943 318 D HN 0.390 nan 8.370 nan 0.000 0.488 319 L N 0.346 121.565 121.223 -0.007 0.000 3.047 319 L HA 0.276 4.628 4.340 0.020 0.000 0.242 319 L C 0.856 177.855 176.870 0.216 0.000 1.315 319 L CA -0.211 54.669 54.840 0.067 0.000 1.042 319 L CB 0.645 42.651 42.059 -0.088 0.000 1.420 319 L HN 0.009 nan 8.230 nan 0.000 0.517 320 S N -3.349 112.441 115.700 0.150 0.000 2.512 320 S HA 0.034 4.516 4.470 0.020 0.000 0.216 320 S C 1.161 175.715 174.600 -0.077 0.000 1.006 320 S CA -0.277 58.030 58.200 0.179 0.000 0.915 320 S CB -0.127 63.212 63.200 0.232 0.000 0.824 320 S HN 0.514 nan 8.310 nan 0.000 0.497 321 N N 3.199 121.823 118.700 -0.126 0.000 2.037 321 N HA -0.098 4.654 4.740 0.020 0.000 0.196 321 N C -1.362 173.927 175.510 -0.368 0.000 1.034 321 N CA 1.769 54.743 53.050 -0.126 0.000 0.861 321 N CB -1.002 37.513 38.487 0.046 0.000 1.039 321 N HN 0.417 nan 8.380 nan 0.000 0.427 322 P HA -0.052 nan 4.420 nan 0.000 0.234 322 P C 0.838 177.789 177.300 -0.581 0.000 1.167 322 P CA 1.161 63.517 63.100 -1.240 0.000 0.763 322 P CB -0.041 31.245 31.700 -0.689 0.000 0.835 323 T N -5.378 108.959 114.554 -0.362 0.000 3.086 323 T HA 0.167 4.529 4.350 0.020 0.000 0.250 323 T C 0.809 175.513 174.700 0.007 0.000 1.074 323 T CA -0.127 61.826 62.100 -0.246 0.000 0.988 323 T CB -0.189 68.385 68.868 -0.490 0.000 0.988 323 T HN -0.169 nan 8.240 nan 0.000 0.530 324 K N 2.440 122.803 120.400 -0.063 0.000 2.090 324 K HA 0.446 4.778 4.320 0.020 0.000 0.249 324 K C -2.748 173.866 176.600 0.023 0.000 0.995 324 K CA -3.050 53.214 56.287 -0.039 0.000 0.914 324 K CB 0.126 32.575 32.500 -0.086 0.000 1.057 324 K HN 0.055 nan 8.250 nan 0.000 0.462 325 P HA -0.083 nan 4.420 nan 0.000 0.261 325 P C 1.030 178.341 177.300 0.019 0.000 1.173 325 P CA 0.013 63.121 63.100 0.014 0.000 0.760 325 P CB 0.424 32.122 31.700 -0.004 0.000 0.783 326 L N 3.828 125.039 121.223 -0.020 0.000 2.064 326 L HA -0.301 4.051 4.340 0.020 0.000 0.216 326 L C 2.700 179.476 176.870 -0.158 0.000 1.077 326 L CA 2.381 57.154 54.840 -0.110 0.000 0.766 326 L CB -1.088 40.752 42.059 -0.365 0.000 0.890 326 L HN 0.399 nan 8.230 nan 0.000 0.435 327 Q N -0.529 119.188 119.800 -0.138 0.000 2.096 327 Q HA -0.252 4.100 4.340 0.020 0.000 0.208 327 Q C 1.932 177.861 176.000 -0.120 0.000 0.993 327 Q CA 2.732 58.460 55.803 -0.125 0.000 0.862 327 Q CB -0.628 28.074 28.738 -0.060 0.000 0.915 327 Q HN 0.638 nan 8.270 nan 0.000 0.416 328 L N -1.173 120.012 121.223 -0.063 0.000 2.127 328 L HA -0.042 4.310 4.340 0.020 0.000 0.203 328 L C 2.377 179.340 176.870 0.156 0.000 1.080 328 L CA 0.790 55.616 54.840 -0.024 0.000 0.768 328 L CB -0.751 41.308 42.059 0.000 0.000 0.924 328 L HN 0.269 nan 8.230 nan 0.000 0.444 329 Y N 1.839 122.198 120.300 0.099 0.000 2.151 329 Y HA -0.271 4.290 4.550 0.019 0.000 0.284 329 Y C 2.611 178.618 175.900 0.178 0.000 1.166 329 Y CA 1.527 59.757 58.100 0.216 0.000 1.163 329 Y CB -0.432 38.116 38.460 0.147 0.000 0.974 329 Y HN 0.044 nan 8.280 nan 0.000 0.511 330 R N -0.296 120.193 120.500 -0.018 0.000 2.148 330 R HA -0.138 4.214 4.340 0.020 0.000 0.227 330 R C 2.273 178.516 176.300 -0.095 0.000 1.103 330 R CA 1.457 57.476 56.100 -0.134 0.000 0.983 330 R CB -0.184 29.953 30.300 -0.271 0.000 0.874 330 R HN 0.534 nan 8.270 nan 0.000 0.451 331 Q N -0.971 118.727 119.800 -0.171 0.000 2.137 331 Q HA -0.124 4.228 4.340 0.020 0.000 0.198 331 Q C 1.625 177.526 176.000 -0.164 0.000 0.960 331 Q CA 1.142 56.734 55.803 -0.352 0.000 0.847 331 Q CB -0.017 28.215 28.738 -0.844 0.000 0.915 331 Q HN 0.450 nan 8.270 nan 0.000 0.448 332 W N 0.706 122.094 121.300 0.147 0.000 2.363 332 W HA -0.153 4.518 4.660 0.018 0.000 0.296 332 W C 2.271 178.874 176.519 0.140 0.000 1.212 332 W CA 1.090 58.594 57.345 0.265 0.000 1.260 332 W CB -0.022 29.650 29.460 0.354 0.000 1.131 332 W HN 0.099 nan 8.180 nan 0.000 0.530 333 T N -0.415 114.296 114.554 0.262 0.000 2.821 333 T HA -0.180 4.182 4.350 0.020 0.000 0.267 333 T C 1.043 175.710 174.700 -0.054 0.000 1.046 333 T CA 1.558 63.672 62.100 0.023 0.000 1.139 333 T CB -0.418 68.414 68.868 -0.060 0.000 0.871 333 T HN 0.036 nan 8.240 nan 0.000 0.454 334 D N 1.096 121.483 120.400 -0.023 0.000 2.117 334 D HA -0.012 4.640 4.640 0.020 0.000 0.198 334 D C 2.396 178.665 176.300 -0.052 0.000 0.982 334 D CA 0.910 54.881 54.000 -0.049 0.000 0.828 334 D CB -0.152 40.606 40.800 -0.070 0.000 0.967 334 D HN 0.321 nan 8.370 nan 0.000 0.464 335 R N -0.106 120.402 120.500 0.013 0.000 2.090 335 R HA -0.027 4.325 4.340 0.020 0.000 0.228 335 R C 2.239 178.533 176.300 -0.011 0.000 1.110 335 R CA 0.400 56.542 56.100 0.071 0.000 0.973 335 R CB -0.186 30.249 30.300 0.226 0.000 0.869 335 R HN 0.124 nan 8.270 nan 0.000 0.440 336 I N 0.364 120.838 120.570 -0.161 0.000 2.439 336 I HA -0.189 3.993 4.170 0.020 0.000 0.251 336 I C 1.688 177.334 176.117 -0.785 0.000 1.139 336 I CA 1.357 62.257 61.300 -0.667 0.000 1.438 336 I CB 0.107 37.454 38.000 -1.088 0.000 1.085 336 I HN 0.084 nan 8.210 nan 0.000 0.427 337 M N -0.469 118.793 119.600 -0.564 0.000 2.200 337 M HA -0.118 4.374 4.480 0.020 0.000 0.265 337 M C 2.189 178.171 176.300 -0.531 0.000 1.066 337 M CA 1.304 56.192 55.300 -0.686 0.000 1.127 337 M CB -1.474 30.807 32.600 -0.531 0.000 1.379 337 M HN 0.320 nan 8.290 nan 0.000 0.420 338 E N 0.334 120.420 120.200 -0.190 0.000 2.110 338 E HA -0.229 4.133 4.350 0.020 0.000 0.193 338 E C 1.945 178.562 176.600 0.029 0.000 0.988 338 E CA 1.243 57.646 56.400 0.006 0.000 0.804 338 E CB 0.118 29.836 29.700 0.029 0.000 0.745 338 E HN 0.574 nan 8.360 nan 0.000 0.458 339 E N -0.735 119.455 120.200 -0.017 0.000 2.072 339 E HA -0.142 4.220 4.350 0.020 0.000 0.190 339 E C 1.828 178.531 176.600 0.172 0.000 0.982 339 E CA 0.549 56.995 56.400 0.077 0.000 0.803 339 E CB -0.023 29.733 29.700 0.093 0.000 0.755 339 E HN 0.199 nan 8.360 nan 0.000 0.453 340 F N 0.203 120.036 119.950 -0.194 0.000 2.134 340 F HA -0.161 4.378 4.527 0.020 0.000 0.299 340 F C 2.031 177.784 175.800 -0.078 0.000 1.097 340 F CA 0.876 58.751 58.000 -0.209 0.000 1.264 340 F CB -0.770 38.007 39.000 -0.372 0.000 1.001 340 F HN 0.113 nan 8.300 nan 0.000 0.479 341 F N 0.090 120.119 119.950 0.132 0.000 2.234 341 F HA -0.081 4.458 4.527 0.020 0.000 0.299 341 F C 2.405 178.202 175.800 -0.005 0.000 1.087 341 F CA 0.724 58.741 58.000 0.028 0.000 1.340 341 F CB -1.127 37.873 39.000 0.001 0.000 1.031 341 F HN -0.083 nan 8.300 nan 0.000 0.500 342 R N -0.069 120.541 120.500 0.184 0.000 2.096 342 R HA -0.194 4.158 4.340 0.020 0.000 0.235 342 R C 2.202 178.504 176.300 0.003 0.000 1.127 342 R CA 1.428 57.576 56.100 0.079 0.000 0.968 342 R CB -0.503 29.832 30.300 0.059 0.000 0.861 342 R HN 0.398 nan 8.270 nan 0.000 0.440 343 Q N -0.139 119.637 119.800 -0.040 0.000 2.016 343 Q HA -0.109 4.243 4.340 0.020 0.000 0.200 343 Q C 2.039 177.998 176.000 -0.069 0.000 0.978 343 Q CA 1.739 57.425 55.803 -0.195 0.000 0.833 343 Q CB -0.261 28.314 28.738 -0.272 0.000 0.895 343 Q HN 0.392 nan 8.270 nan 0.000 0.427 344 G N 0.559 109.369 108.800 0.018 0.000 2.450 344 G HA2 -0.279 3.693 3.960 0.020 0.000 0.220 344 G HA3 -0.279 3.693 3.960 0.020 0.000 0.220 344 G C 0.916 175.848 174.900 0.053 0.000 1.130 344 G CA 1.095 46.230 45.100 0.059 0.000 0.760 344 G HN 0.378 nan 8.290 nan 0.000 0.557 345 D N 0.446 120.872 120.400 0.043 0.000 2.084 345 D HA -0.044 4.608 4.640 0.020 0.000 0.194 345 D C 2.712 179.047 176.300 0.057 0.000 0.990 345 D CA 0.655 54.676 54.000 0.034 0.000 0.826 345 D CB -0.252 40.564 40.800 0.028 0.000 0.971 345 D HN 0.223 nan 8.370 nan 0.000 0.453 346 R N 0.622 121.158 120.500 0.061 0.000 2.091 346 R HA -0.108 4.244 4.340 0.020 0.000 0.238 346 R C 2.218 178.632 176.300 0.189 0.000 1.136 346 R CA 1.116 57.287 56.100 0.119 0.000 0.959 346 R CB -0.142 30.226 30.300 0.115 0.000 0.856 346 R HN 0.358 nan 8.270 nan 0.000 0.437 347 E N -0.107 120.219 120.200 0.209 0.000 2.153 347 E HA -0.204 4.157 4.350 0.020 0.000 0.194 347 E C 2.073 178.738 176.600 0.108 0.000 0.988 347 E CA 0.772 57.291 56.400 0.199 0.000 0.811 347 E CB -0.049 29.764 29.700 0.188 0.000 0.746 347 E HN 0.245 nan 8.360 nan 0.000 0.466 348 R N 0.893 121.445 120.500 0.086 0.000 2.062 348 R HA -0.143 4.209 4.340 0.020 0.000 0.229 348 R C 2.046 178.381 176.300 0.059 0.000 1.128 348 R CA 1.203 57.342 56.100 0.065 0.000 0.960 348 R CB 0.087 30.423 30.300 0.060 0.000 0.855 348 R HN -0.063 nan 8.270 nan 0.000 0.432 349 E N 0.356 120.593 120.200 0.063 0.000 2.347 349 E HA -0.090 4.272 4.350 0.020 0.000 0.196 349 E C 1.375 178.004 176.600 0.048 0.000 1.008 349 E CA 1.024 57.456 56.400 0.053 0.000 0.852 349 E CB 0.142 29.874 29.700 0.053 0.000 0.783 349 E HN 0.209 nan 8.360 nan 0.000 0.505 350 R N -1.494 119.040 120.500 0.057 0.000 2.300 350 R HA 0.192 4.544 4.340 0.020 0.000 0.199 350 R C 0.879 177.193 176.300 0.023 0.000 0.920 350 R CA 0.560 56.682 56.100 0.037 0.000 1.046 350 R CB 0.412 30.734 30.300 0.038 0.000 0.984 350 R HN 0.188 nan 8.270 nan 0.000 0.493 351 G N 1.650 110.468 108.800 0.031 0.000 2.198 351 G HA2 -0.294 3.678 3.960 0.020 0.000 0.257 351 G HA3 -0.294 3.678 3.960 0.020 0.000 0.257 351 G C 0.017 174.927 174.900 0.018 0.000 1.042 351 G CA 0.205 45.319 45.100 0.023 0.000 0.791 351 G HN 0.148 nan 8.290 nan 0.000 0.502 352 M N 0.313 119.928 119.600 0.025 0.000 2.471 352 M HA 0.438 4.930 4.480 0.020 0.000 0.309 352 M C 0.481 176.797 176.300 0.028 0.000 1.186 352 M CA -0.837 54.473 55.300 0.017 0.000 1.008 352 M CB 0.655 33.263 32.600 0.014 0.000 1.551 352 M HN 0.051 nan 8.290 nan 0.000 0.477 353 E N 2.078 122.290 120.200 0.019 0.000 2.480 353 E HA 0.086 4.448 4.350 0.020 0.000 0.258 353 E C -0.601 176.020 176.600 0.035 0.000 0.984 353 E CA 0.399 56.812 56.400 0.023 0.000 0.930 353 E CB -0.040 29.669 29.700 0.014 0.000 0.936 353 E HN 0.500 nan 8.360 nan 0.000 0.466 354 I N 2.494 123.087 120.570 0.039 0.000 2.471 354 I HA -0.045 4.137 4.170 0.020 0.000 0.286 354 I C 0.755 176.888 176.117 0.027 0.000 1.079 354 I CA -0.072 61.254 61.300 0.044 0.000 1.398 354 I CB 0.494 38.523 38.000 0.048 0.000 1.403 354 I HN 0.255 nan 8.210 nan 0.000 0.530 355 S N 7.572 123.279 115.700 0.012 0.000 2.568 355 S HA 0.119 4.601 4.470 0.020 0.000 0.282 355 S C -2.138 172.437 174.600 -0.042 0.000 1.338 355 S CA -0.838 57.343 58.200 -0.031 0.000 1.045 355 S CB 0.085 63.233 63.200 -0.086 0.000 0.873 355 S HN 0.414 nan 8.310 nan 0.000 0.516 356 P HA 0.041 nan 4.420 nan 0.000 0.261 356 P C 0.379 177.658 177.300 -0.034 0.000 1.173 356 P CA 0.636 63.726 63.100 -0.018 0.000 0.760 356 P CB 0.034 31.726 31.700 -0.014 0.000 0.783 357 M N -0.286 119.344 119.600 0.050 0.000 2.939 357 M HA -0.255 4.236 4.480 0.020 0.000 0.194 357 M C 0.179 176.574 176.300 0.159 0.000 0.617 357 M CA 0.614 55.986 55.300 0.119 0.000 0.734 357 M CB -2.447 30.248 32.600 0.159 0.000 2.637 357 M HN 0.360 nan 8.290 nan 0.000 0.316 358 C N -0.166 119.204 119.300 0.116 0.000 3.070 358 C HA 0.180 4.651 4.460 0.020 0.000 0.280 358 C C 0.929 176.116 174.990 0.330 0.000 1.264 358 C CA -0.231 58.898 59.018 0.184 0.000 1.690 358 C CB -0.229 27.505 27.740 -0.010 0.000 2.049 358 C HN 0.426 nan 8.230 nan 0.000 0.636 359 D N 1.830 122.372 120.400 0.237 0.000 2.380 359 D HA 0.081 4.733 4.640 0.020 0.000 0.230 359 D C 1.129 177.385 176.300 -0.074 0.000 1.154 359 D CA 0.033 54.074 54.000 0.067 0.000 0.859 359 D CB 0.788 41.621 40.800 0.055 0.000 1.045 359 D HN 0.499 nan 8.370 nan 0.000 0.495 360 K N 2.978 123.038 120.400 -0.568 0.000 2.439 360 K HA -0.093 4.239 4.320 0.020 0.000 0.197 360 K C 0.482 176.753 176.600 -0.549 0.000 1.041 360 K CA 0.850 56.476 56.287 -1.100 0.000 0.970 360 K CB 0.108 31.754 32.500 -1.423 0.000 0.773 360 K HN 0.377 nan 8.250 nan 0.000 0.479 361 H N 0.594 119.558 119.070 -0.176 0.000 2.551 361 H HA 0.210 4.778 4.556 0.020 0.000 0.271 361 H C 0.065 175.369 175.328 -0.040 0.000 0.984 361 H CA 0.002 55.993 56.048 -0.095 0.000 1.164 361 H CB 0.415 30.137 29.762 -0.066 0.000 1.437 361 H HN 0.266 nan 8.280 nan 0.000 0.550 362 N N 0.718 119.455 118.700 0.061 0.000 2.588 362 N HA 0.245 4.997 4.740 0.020 0.000 0.298 362 N C -0.319 175.245 175.510 0.089 0.000 1.718 362 N CA -0.012 53.082 53.050 0.073 0.000 0.888 362 N CB 1.435 39.967 38.487 0.074 0.000 1.389 362 N HN 0.091 nan 8.380 nan 0.000 0.491 363 A N 0.248 123.119 122.820 0.086 0.000 2.340 363 A HA 0.658 4.990 4.320 0.020 0.000 0.268 363 A C 0.360 178.025 177.584 0.134 0.000 1.100 363 A CA -0.032 52.103 52.037 0.164 0.000 0.803 363 A CB 0.552 19.671 19.000 0.198 0.000 1.043 363 A HN 0.101 nan 8.150 nan 0.000 0.488 364 S N 1.354 117.142 115.700 0.146 0.000 2.680 364 S HA 0.148 4.630 4.470 0.020 0.000 0.153 364 S C 0.855 175.520 174.600 0.107 0.000 1.224 364 S CA -0.358 57.909 58.200 0.112 0.000 1.197 364 S CB 0.446 63.701 63.200 0.092 0.000 1.634 364 S HN 0.531 nan 8.310 nan 0.000 0.422 365 V N 1.433 121.419 119.914 0.119 0.000 2.278 365 V HA -0.279 3.853 4.120 0.020 0.000 0.251 365 V C 2.300 178.435 176.094 0.068 0.000 1.062 365 V CA 2.186 64.533 62.300 0.079 0.000 1.038 365 V CB -0.541 31.343 31.823 0.101 0.000 0.646 365 V HN 0.534 nan 8.190 nan 0.000 0.447 366 E N 0.045 120.331 120.200 0.143 0.000 2.051 366 E HA -0.171 4.191 4.350 0.020 0.000 0.192 366 E C 2.273 178.959 176.600 0.142 0.000 0.991 366 E CA 1.140 57.676 56.400 0.227 0.000 0.799 366 E CB -0.312 29.523 29.700 0.225 0.000 0.748 366 E HN 0.503 nan 8.360 nan 0.000 0.449 367 K N 0.271 120.737 120.400 0.111 0.000 2.147 367 K HA -0.023 4.309 4.320 0.020 0.000 0.205 367 K C 2.263 178.924 176.600 0.102 0.000 1.049 367 K CA 1.078 57.427 56.287 0.103 0.000 0.936 367 K CB -0.043 32.513 32.500 0.092 0.000 0.722 367 K HN -0.000 nan 8.250 nan 0.000 0.446 368 S N 1.073 116.820 115.700 0.079 0.000 2.368 368 S HA -0.127 4.355 4.470 0.020 0.000 0.225 368 S C 1.842 176.489 174.600 0.078 0.000 1.030 368 S CA 1.010 59.254 58.200 0.073 0.000 0.999 368 S CB -0.075 63.142 63.200 0.028 0.000 0.844 368 S HN 0.272 nan 8.310 nan 0.000 0.459 369 Q N 0.771 120.563 119.800 -0.013 0.000 2.084 369 Q HA -0.024 4.328 4.340 0.020 0.000 0.202 369 Q C 2.462 178.526 176.000 0.107 0.000 0.978 369 Q CA 0.972 56.752 55.803 -0.038 0.000 0.844 369 Q CB -0.865 27.540 28.738 -0.555 0.000 0.898 369 Q HN 0.433 nan 8.270 nan 0.000 0.426 370 V N 0.484 120.460 119.914 0.103 0.000 2.343 370 V HA -0.214 3.918 4.120 0.020 0.000 0.247 370 V C 2.337 178.500 176.094 0.115 0.000 1.051 370 V CA 2.000 64.375 62.300 0.125 0.000 1.036 370 V CB -1.273 30.623 31.823 0.123 0.000 0.654 370 V HN 0.441 nan 8.190 nan 0.000 0.451 371 G N -0.895 108.012 108.800 0.178 0.000 2.421 371 G HA2 -0.309 3.663 3.960 0.020 0.000 0.216 371 G HA3 -0.309 3.663 3.960 0.020 0.000 0.216 371 G C 1.543 176.638 174.900 0.325 0.000 1.171 371 G CA 0.930 46.200 45.100 0.284 0.000 0.775 371 G HN 0.448 nan 8.290 nan 0.000 0.543 372 F N 1.557 121.578 119.950 0.120 0.000 2.161 372 F HA -0.045 4.495 4.527 0.023 0.000 0.300 372 F C 2.397 178.249 175.800 0.087 0.000 1.089 372 F CA 0.987 59.045 58.000 0.096 0.000 1.282 372 F CB -0.196 38.832 39.000 0.046 0.000 1.010 372 F HN 0.131 nan 8.300 nan 0.000 0.485 373 I N -0.347 120.233 120.570 0.018 0.000 2.233 373 I HA -0.231 3.951 4.170 0.020 0.000 0.243 373 I C 1.954 178.028 176.117 -0.071 0.000 1.093 373 I CA 1.279 62.536 61.300 -0.072 0.000 1.380 373 I CB -0.575 37.439 38.000 0.024 0.000 1.067 373 I HN -0.061 nan 8.210 nan 0.000 0.413 374 D N 0.060 120.368 120.400 -0.153 0.000 2.218 374 D HA -0.161 4.491 4.640 0.020 0.000 0.204 374 D C 1.604 177.610 176.300 -0.491 0.000 0.976 374 D CA 1.694 55.450 54.000 -0.407 0.000 0.853 374 D CB 0.018 40.404 40.800 -0.691 0.000 0.939 374 D HN 0.471 nan 8.370 nan 0.000 0.481 375 Y N -1.236 119.109 120.300 0.075 0.000 2.430 375 Y HA 0.182 4.747 4.550 0.024 0.000 0.254 375 Y C 1.823 177.771 175.900 0.079 0.000 1.088 375 Y CA -0.353 57.801 58.100 0.089 0.000 1.267 375 Y CB 0.861 39.378 38.460 0.096 0.000 1.204 375 Y HN -0.128 nan 8.280 nan 0.000 0.515 376 I N -1.639 118.983 120.570 0.086 0.000 3.393 376 I HA 0.017 4.199 4.170 0.020 0.000 0.250 376 I C 1.912 177.970 176.117 -0.098 0.000 1.122 376 I CA 0.550 61.807 61.300 -0.070 0.000 1.484 376 I CB -1.017 36.805 38.000 -0.298 0.000 1.468 376 I HN -0.089 nan 8.210 nan 0.000 0.461 377 V N 1.385 121.134 119.914 -0.275 0.000 2.323 377 V HA -0.210 3.922 4.120 0.020 0.000 0.244 377 V C 2.601 178.783 176.094 0.147 0.000 1.041 377 V CA 1.901 64.124 62.300 -0.128 0.000 1.025 377 V CB -1.029 30.612 31.823 -0.303 0.000 0.656 377 V HN 0.473 nan 8.190 nan 0.000 0.451 378 H N 1.026 120.109 119.070 0.021 0.000 2.326 378 H HA -0.081 4.482 4.556 0.012 0.000 0.301 378 H C -0.094 175.300 175.328 0.110 0.000 1.081 378 H CA 2.003 58.097 56.048 0.077 0.000 1.334 378 H CB -0.821 28.946 29.762 0.008 0.000 1.385 378 H HN 0.325 nan 8.280 nan 0.000 0.504 379 P HA -0.143 nan 4.420 nan 0.000 0.216 379 P C 1.887 179.212 177.300 0.041 0.000 1.150 379 P CA 0.797 63.944 63.100 0.078 0.000 0.837 379 P CB -0.136 31.653 31.700 0.149 0.000 0.786 380 L N -1.802 119.462 121.223 0.069 0.000 2.005 380 L HA -0.042 4.309 4.340 0.020 0.000 0.207 380 L C 2.097 178.930 176.870 -0.062 0.000 1.072 380 L CA 1.814 56.651 54.840 -0.005 0.000 0.744 380 L CB -1.333 40.711 42.059 -0.025 0.000 0.895 380 L HN -0.067 nan 8.230 nan 0.000 0.433 381 W N 0.232 121.504 121.300 -0.048 0.000 2.402 381 W HA -0.108 4.563 4.660 0.019 0.000 0.286 381 W C 2.644 179.140 176.519 -0.039 0.000 1.221 381 W CA 1.357 58.686 57.345 -0.027 0.000 1.257 381 W CB -0.121 29.288 29.460 -0.084 0.000 1.120 381 W HN 0.279 nan 8.180 nan 0.000 0.551 382 E N -0.246 119.958 120.200 0.007 0.000 2.118 382 E HA -0.212 4.150 4.350 0.020 0.000 0.195 382 E C 1.727 178.340 176.600 0.020 0.000 0.992 382 E CA 1.990 58.348 56.400 -0.070 0.000 0.804 382 E CB -0.080 29.482 29.700 -0.230 0.000 0.741 382 E HN 0.158 nan 8.360 nan 0.000 0.458 383 T N 0.453 115.024 114.554 0.029 0.000 2.857 383 T HA -0.141 4.220 4.350 0.020 0.000 0.266 383 T C 1.255 175.986 174.700 0.053 0.000 1.048 383 T CA 0.854 62.971 62.100 0.027 0.000 1.139 383 T CB -0.379 68.499 68.868 0.017 0.000 0.874 383 T HN 0.426 nan 8.240 nan 0.000 0.455 384 W N 2.107 123.349 121.300 -0.097 0.000 2.388 384 W HA -0.012 4.658 4.660 0.017 0.000 0.294 384 W C 2.369 178.879 176.519 -0.015 0.000 1.212 384 W CA 0.989 58.269 57.345 -0.109 0.000 1.271 384 W CB -0.351 28.943 29.460 -0.277 0.000 1.126 384 W HN 0.300 nan 8.180 nan 0.000 0.535 385 A N 0.827 123.717 122.820 0.117 0.000 1.902 385 A HA -0.237 4.095 4.320 0.020 0.000 0.217 385 A C 1.592 179.159 177.584 -0.028 0.000 1.181 385 A CA 2.141 54.202 52.037 0.040 0.000 0.623 385 A CB -1.071 17.991 19.000 0.104 0.000 0.818 385 A HN 0.214 nan 8.150 nan 0.000 0.443 386 D N -0.521 119.870 120.400 -0.015 0.000 2.123 386 D HA -0.148 4.503 4.640 0.020 0.000 0.196 386 D C 1.763 178.004 176.300 -0.099 0.000 0.992 386 D CA 1.272 55.257 54.000 -0.025 0.000 0.833 386 D CB -0.318 40.460 40.800 -0.038 0.000 0.954 386 D HN 0.360 nan 8.370 nan 0.000 0.455 387 L N 0.242 121.335 121.223 -0.216 0.000 2.093 387 L HA -0.075 4.276 4.340 0.020 0.000 0.208 387 L C 1.768 178.439 176.870 -0.331 0.000 1.085 387 L CA 1.173 55.830 54.840 -0.305 0.000 0.755 387 L CB 0.019 41.805 42.059 -0.455 0.000 0.904 387 L HN 0.098 nan 8.230 nan 0.000 0.435 388 V N -3.983 115.694 119.914 -0.395 0.000 3.483 388 V HA 0.184 4.316 4.120 0.020 0.000 0.301 388 V C 1.055 177.071 176.094 -0.129 0.000 1.389 388 V CA -0.634 61.484 62.300 -0.302 0.000 1.101 388 V CB -1.488 30.084 31.823 -0.417 0.000 0.971 388 V HN 0.367 nan 8.190 nan 0.000 0.434 389 H N 4.336 123.307 119.070 -0.164 0.000 3.203 389 H HA -0.014 4.549 4.556 0.011 0.000 0.288 389 H C -2.054 173.227 175.328 -0.078 0.000 0.908 389 H CA 0.705 56.692 56.048 -0.101 0.000 1.389 389 H CB 1.323 31.033 29.762 -0.086 0.000 1.294 389 H HN 0.393 nan 8.280 nan 0.000 0.559 390 P HA 0.164 nan 4.420 nan 0.000 0.253 390 P C -0.065 177.078 177.300 -0.262 0.000 1.863 390 P CA -0.376 62.364 63.100 -0.600 0.000 1.145 390 P CB 0.359 31.590 31.700 -0.781 0.000 1.666 391 D N 1.135 121.437 120.400 -0.163 0.000 2.178 391 D HA -0.077 4.575 4.640 0.020 0.000 0.202 391 D C 1.570 177.816 176.300 -0.089 0.000 0.974 391 D CA 1.111 55.049 54.000 -0.103 0.000 0.841 391 D CB -0.296 40.465 40.800 -0.066 0.000 0.953 391 D HN 0.234 nan 8.370 nan 0.000 0.478 392 A N 0.304 123.087 122.820 -0.061 0.000 2.411 392 A HA 0.076 4.408 4.320 0.020 0.000 0.251 392 A C 1.746 179.286 177.584 -0.073 0.000 1.317 392 A CA -0.034 51.990 52.037 -0.022 0.000 0.904 392 A CB 0.032 19.156 19.000 0.208 0.000 0.993 392 A HN -0.062 nan 8.150 nan 0.000 0.504 393 Q N 0.771 120.509 119.800 -0.103 0.000 2.079 393 Q HA -0.144 4.208 4.340 0.020 0.000 0.200 393 Q C 1.196 177.144 176.000 -0.087 0.000 0.974 393 Q CA 2.154 57.903 55.803 -0.092 0.000 0.840 393 Q CB -0.100 28.571 28.738 -0.112 0.000 0.898 393 Q HN 0.647 nan 8.270 nan 0.000 0.430 394 D N -0.288 120.048 120.400 -0.106 0.000 2.097 394 D HA -0.149 4.503 4.640 0.020 0.000 0.195 394 D C 1.943 178.161 176.300 -0.137 0.000 0.989 394 D CA 1.230 55.171 54.000 -0.098 0.000 0.827 394 D CB -0.144 40.602 40.800 -0.090 0.000 0.966 394 D HN 0.335 nan 8.370 nan 0.000 0.456 395 I N 0.567 120.988 120.570 -0.248 0.000 2.151 395 I HA -0.277 3.905 4.170 0.020 0.000 0.243 395 I C 2.452 178.401 176.117 -0.280 0.000 1.080 395 I CA 0.685 61.754 61.300 -0.385 0.000 1.339 395 I CB -0.129 37.454 38.000 -0.695 0.000 1.039 395 I HN -0.023 nan 8.210 nan 0.000 0.409 396 L N 0.409 121.531 121.223 -0.168 0.000 2.141 396 L HA -0.219 4.133 4.340 0.020 0.000 0.209 396 L C 1.933 178.797 176.870 -0.010 0.000 1.094 396 L CA 1.878 56.680 54.840 -0.064 0.000 0.763 396 L CB -0.631 41.432 42.059 0.006 0.000 0.908 396 L HN 0.205 nan 8.230 nan 0.000 0.437 397 D N -1.528 118.858 120.400 -0.024 0.000 2.103 397 D HA -0.130 4.522 4.640 0.020 0.000 0.199 397 D C 2.062 178.364 176.300 0.004 0.000 0.978 397 D CA 1.720 55.721 54.000 0.002 0.000 0.829 397 D CB -0.332 40.466 40.800 -0.004 0.000 0.981 397 D HN 0.270 nan 8.370 nan 0.000 0.464 398 T N 1.740 116.282 114.554 -0.020 0.000 2.699 398 T HA -0.184 4.178 4.350 0.020 0.000 0.268 398 T C 1.960 176.659 174.700 -0.001 0.000 1.036 398 T CA 0.759 62.855 62.100 -0.006 0.000 1.147 398 T CB -0.405 68.455 68.868 -0.013 0.000 0.862 398 T HN 0.030 nan 8.240 nan 0.000 0.446 399 L N 1.375 122.571 121.223 -0.045 0.000 1.989 399 L HA -0.093 4.259 4.340 0.020 0.000 0.211 399 L C 2.325 179.224 176.870 0.049 0.000 1.071 399 L CA 1.876 56.695 54.840 -0.035 0.000 0.749 399 L CB -0.611 41.404 42.059 -0.073 0.000 0.890 399 L HN 0.266 nan 8.230 nan 0.000 0.431 400 E N -0.803 119.430 120.200 0.056 0.000 2.268 400 E HA -0.191 4.170 4.350 0.020 0.000 0.195 400 E C 1.616 178.258 176.600 0.070 0.000 0.995 400 E CA 0.925 57.351 56.400 0.043 0.000 0.836 400 E CB -0.100 29.616 29.700 0.027 0.000 0.763 400 E HN 0.582 nan 8.360 nan 0.000 0.491 401 D N 0.712 121.161 120.400 0.082 0.000 2.091 401 D HA -0.095 4.557 4.640 0.020 0.000 0.199 401 D C 1.630 178.042 176.300 0.187 0.000 0.980 401 D CA 0.828 54.895 54.000 0.111 0.000 0.831 401 D CB -0.285 40.566 40.800 0.085 0.000 0.987 401 D HN 0.059 nan 8.370 nan 0.000 0.460 402 N N 0.798 119.622 118.700 0.206 0.000 2.166 402 N HA -0.133 4.619 4.740 0.020 0.000 0.186 402 N C 1.710 177.509 175.510 0.481 0.000 1.019 402 N CA 0.413 53.676 53.050 0.356 0.000 0.856 402 N CB -0.216 38.514 38.487 0.406 0.000 0.993 402 N HN 0.089 nan 8.380 nan 0.000 0.426 403 R N 1.499 122.192 120.500 0.321 0.000 2.096 403 R HA -0.114 4.237 4.340 0.020 0.000 0.240 403 R C 1.746 178.199 176.300 0.256 0.000 1.139 403 R CA 1.402 57.662 56.100 0.266 0.000 0.952 403 R CB -0.378 29.988 30.300 0.109 0.000 0.854 403 R HN 0.417 nan 8.270 nan 0.000 0.436 404 E N -1.155 119.166 120.200 0.202 0.000 2.150 404 E HA -0.201 4.161 4.350 0.020 0.000 0.193 404 E C 1.772 178.479 176.600 0.179 0.000 0.985 404 E CA 0.993 57.484 56.400 0.152 0.000 0.814 404 E CB -0.265 29.501 29.700 0.109 0.000 0.752 404 E HN 0.430 nan 8.360 nan 0.000 0.466 405 W N -0.055 121.281 121.300 0.060 0.000 2.379 405 W HA -0.220 4.449 4.660 0.015 0.000 0.307 405 W C 1.605 178.087 176.519 -0.062 0.000 1.200 405 W CA 1.456 58.787 57.345 -0.023 0.000 1.297 405 W CB -0.337 29.080 29.460 -0.071 0.000 1.140 405 W HN 0.104 nan 8.180 nan 0.000 0.507 406 Y N 0.424 120.953 120.300 0.381 0.000 2.352 406 Y HA -0.226 4.335 4.550 0.018 0.000 0.292 406 Y C 2.582 178.492 175.900 0.017 0.000 1.136 406 Y CA 2.006 60.227 58.100 0.203 0.000 1.227 406 Y CB -0.934 37.691 38.460 0.275 0.000 0.991 406 Y HN 0.090 nan 8.280 nan 0.000 0.545 407 Q N 0.318 120.217 119.800 0.165 0.000 2.119 407 Q HA -0.150 4.202 4.340 0.020 0.000 0.201 407 Q C 2.302 178.283 176.000 -0.032 0.000 0.972 407 Q CA 1.973 57.817 55.803 0.068 0.000 0.847 407 Q CB -0.282 28.497 28.738 0.067 0.000 0.903 407 Q HN 0.401 nan 8.270 nan 0.000 0.433 408 S N -0.714 114.912 115.700 -0.123 0.000 2.345 408 S HA -0.057 4.425 4.470 0.020 0.000 0.219 408 S C 1.251 175.686 174.600 -0.274 0.000 1.031 408 S CA 0.653 58.732 58.200 -0.201 0.000 0.984 408 S CB -1.369 61.677 63.200 -0.256 0.000 0.874 408 S HN 0.579 nan 8.310 nan 0.000 0.451 409 T N 0.000 114.272 114.554 -0.470 0.000 3.816 409 T HA 0.000 4.362 4.350 0.020 0.000 0.228 409 T CA 0.000 61.826 62.100 -0.456 0.000 1.349 409 T CB 0.000 68.401 68.868 -0.779 0.000 0.612 409 T HN 0.000 nan 8.240 nan 0.000 0.658