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 3i6w_1_G DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLGXXXX XEVKLAFERK DATA SEQUENCE TCKKVAIRII SKXXXXXXXX XXXXXXLNVE TEIEILKKLN HPCIIKIKNF DATA SEQUENCE FDAEDYYIVL ELMEGGELFD KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN DATA SEQUENCE GIIHRDLKPE NVLLSSQEED CLIKITDFXX XXXXXXXXXX XXXXXXPTYL DATA SEQUENCE APEVLVXXXX AGYNRAVDCW SLGVILFICL SGYPPFSEHR TQVSLKDQIT DATA SEQUENCE SGKYNFIPEV WAEVSEKALD LVKKLLVVDP KARFTTEEAL RHPWLQDEDM DATA SEQUENCE KRKFQDLLSE 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.328 177.300 0.047 0.000 1.155 92 P CA 0.000 63.116 63.100 0.027 0.000 0.800 92 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 93 W N 1.649 122.961 121.300 0.021 0.000 2.942 93 W HA 0.644 5.303 4.660 -0.000 0.000 0.263 93 W C -0.454 176.067 176.519 0.002 0.000 1.296 93 W CA 0.411 57.762 57.345 0.009 0.000 1.504 93 W CB -0.116 29.355 29.460 0.019 0.000 1.096 93 W HN 0.445 nan 8.180 nan 0.000 0.639 94 A N 1.351 123.857 122.820 -0.524 0.000 2.574 94 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 94 A C -1.151 176.148 177.584 -0.474 0.000 1.062 94 A CA -0.985 50.714 52.037 -0.563 0.000 0.686 94 A CB 1.441 19.995 19.000 -0.744 0.000 1.285 94 A HN 0.117 nan 8.150 nan 0.000 0.403 95 R N 0.881 121.180 120.500 -0.335 0.000 2.514 95 R HA 0.645 4.985 4.340 -0.000 0.000 0.301 95 R C -1.344 174.914 176.300 -0.071 0.000 0.962 95 R CA -0.544 55.486 56.100 -0.117 0.000 0.882 95 R CB 1.603 32.000 30.300 0.163 0.000 1.143 95 R HN 0.649 nan 8.270 nan 0.000 0.452 96 L N 2.873 124.046 121.223 -0.083 0.000 2.305 96 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 96 L C -0.677 176.261 176.870 0.115 0.000 1.013 96 L CA -0.520 54.286 54.840 -0.057 0.000 0.819 96 L CB 1.447 43.252 42.059 -0.423 0.000 1.227 96 L HN 0.457 nan 8.230 nan 0.000 0.417 97 W N 3.916 125.321 121.300 0.175 0.000 2.294 97 W HA 0.511 5.170 4.660 -0.000 0.000 0.314 97 W C -0.007 176.709 176.519 0.329 0.000 1.044 97 W CA -0.896 56.595 57.345 0.243 0.000 1.284 97 W CB 1.763 31.377 29.460 0.256 0.000 1.231 97 W HN 0.524 nan 8.180 nan 0.000 0.419 98 A N 4.865 127.913 122.820 0.380 0.000 2.498 98 A HA 0.244 4.564 4.320 -0.000 0.000 0.239 98 A C 0.212 177.938 177.584 0.236 0.000 1.068 98 A CA 0.376 52.601 52.037 0.313 0.000 0.766 98 A CB 0.685 19.880 19.000 0.324 0.000 1.003 98 A HN 0.801 nan 8.150 nan 0.000 0.497 99 L N 0.489 121.750 121.223 0.064 0.000 2.966 99 L HA 0.216 4.555 4.340 -0.000 0.000 0.262 99 L C 0.571 177.476 176.870 0.058 0.000 1.165 99 L CA 0.306 55.188 54.840 0.071 0.000 0.978 99 L CB 0.098 42.161 42.059 0.006 0.000 1.337 99 L HN 0.771 nan 8.230 nan 0.000 0.563 100 Q N -0.927 118.932 119.800 0.099 0.000 2.423 100 Q HA 0.202 4.542 4.340 -0.000 0.000 0.278 100 Q C -0.405 175.729 176.000 0.223 0.000 1.097 100 Q CA -0.721 55.184 55.803 0.171 0.000 0.809 100 Q CB 2.432 31.312 28.738 0.237 0.000 1.391 100 Q HN -0.078 nan 8.270 nan 0.000 0.428 101 D N 0.914 121.400 120.400 0.142 0.000 2.104 101 D HA -0.156 4.483 4.640 -0.000 0.000 0.194 101 D C 1.730 178.068 176.300 0.064 0.000 0.994 101 D CA 1.832 55.889 54.000 0.094 0.000 0.830 101 D CB -0.195 40.637 40.800 0.053 0.000 0.959 101 D HN 0.800 nan 8.370 nan 0.000 0.452 102 G N -0.690 108.102 108.800 -0.014 0.000 2.479 102 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.220 102 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.220 102 G C 0.189 174.925 174.900 -0.273 0.000 1.115 102 G CA 0.341 45.313 45.100 -0.213 0.000 0.757 102 G HN 0.151 nan 8.290 nan 0.000 0.560 103 F N 0.440 120.452 119.950 0.102 0.000 2.397 103 F HA 0.665 5.192 4.527 -0.000 0.000 0.331 103 F C 0.566 176.511 175.800 0.242 0.000 1.090 103 F CA -0.914 57.220 58.000 0.224 0.000 1.065 103 F CB 1.752 40.810 39.000 0.098 0.000 1.184 103 F HN 0.090 nan 8.300 nan 0.000 0.499 104 A N 2.474 125.620 122.820 0.543 0.000 2.311 104 A HA 0.500 4.820 4.320 -0.000 0.000 0.334 104 A C -0.469 177.367 177.584 0.420 0.000 1.139 104 A CA -0.913 51.324 52.037 0.332 0.000 0.830 104 A CB 0.488 19.584 19.000 0.159 0.000 1.234 104 A HN 0.885 nan 8.150 nan 0.000 0.483 105 N N -0.756 118.016 118.700 0.120 0.000 2.453 105 N HA 0.383 5.123 4.740 -0.000 0.000 0.253 105 N C -0.876 174.638 175.510 0.006 0.000 1.252 105 N CA -0.041 52.981 53.050 -0.046 0.000 0.917 105 N CB 0.637 38.849 38.487 -0.458 0.000 1.117 105 N HN 0.499 nan 8.380 nan 0.000 0.442 106 L N 0.823 121.992 121.223 -0.090 0.000 2.381 106 L HA 0.315 4.655 4.340 -0.000 0.000 0.274 106 L C -0.920 175.800 176.870 -0.250 0.000 0.988 106 L CA -0.450 54.308 54.840 -0.138 0.000 0.824 106 L CB 1.652 43.630 42.059 -0.136 0.000 1.263 106 L HN 0.455 nan 8.230 nan 0.000 0.410 107 E N 3.859 123.914 120.200 -0.242 0.000 2.200 107 E HA 0.254 4.603 4.350 -0.000 0.000 0.283 107 E C -1.129 175.248 176.600 -0.371 0.000 1.015 107 E CA -0.410 55.837 56.400 -0.256 0.000 0.819 107 E CB 1.180 30.787 29.700 -0.155 0.000 1.081 107 E HN 0.602 nan 8.360 nan 0.000 0.397 108 C N 4.082 123.069 119.300 -0.523 0.000 2.225 108 C HA 0.204 4.664 4.460 -0.000 0.000 0.328 108 C C 1.633 176.357 174.990 -0.444 0.000 1.187 108 C CA -0.515 58.106 59.018 -0.661 0.000 1.665 108 C CB -0.609 26.410 27.740 -1.201 0.000 2.253 108 C HN 0.612 nan 8.230 nan 0.000 0.497 109 V N 2.055 122.059 119.914 0.150 0.000 3.151 109 V HA 0.086 4.206 4.120 -0.000 0.000 0.241 109 V C 1.208 177.627 176.094 0.541 0.000 1.173 109 V CA 0.584 63.062 62.300 0.297 0.000 1.154 109 V CB -0.475 31.460 31.823 0.186 0.000 0.898 109 V HN 0.771 nan 8.190 nan 0.000 0.473 110 N N 1.087 120.108 118.700 0.535 0.000 2.424 110 N HA 0.047 4.787 4.740 -0.000 0.000 0.257 110 N C 0.435 176.197 175.510 0.420 0.000 1.250 110 N CA 0.103 53.306 53.050 0.255 0.000 0.946 110 N CB 1.294 39.669 38.487 -0.186 0.000 1.175 110 N HN 0.092 nan 8.380 nan 0.000 0.477 111 D N -0.295 120.205 120.400 0.165 0.000 2.312 111 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 111 D C -0.172 176.250 176.300 0.204 0.000 0.964 111 D CA 1.054 55.139 54.000 0.141 0.000 0.877 111 D CB 0.175 41.008 40.800 0.054 0.000 0.924 111 D HN 0.424 nan 8.370 nan 0.000 0.515 112 N N -0.503 118.221 118.700 0.039 0.000 2.308 112 N HA 0.099 4.839 4.740 -0.000 0.000 0.283 112 N C -1.961 173.391 175.510 -0.264 0.000 1.105 112 N CA -0.289 52.783 53.050 0.038 0.000 0.840 112 N CB 1.387 39.855 38.487 -0.033 0.000 1.633 112 N HN -0.230 nan 8.380 nan 0.000 0.476 113 Y N 0.929 121.319 120.300 0.151 0.000 2.332 113 Y HA 0.363 4.913 4.550 -0.000 0.000 0.325 113 Y C -0.900 174.980 175.900 -0.033 0.000 1.054 113 Y CA -0.736 57.394 58.100 0.050 0.000 1.119 113 Y CB 1.257 39.760 38.460 0.073 0.000 1.168 113 Y HN 0.403 nan 8.280 nan 0.000 0.439 114 W N 3.967 125.272 121.300 0.007 0.000 2.365 114 W HA 0.613 5.273 4.660 -0.000 0.000 0.316 114 W C -1.131 175.199 176.519 -0.315 0.000 1.164 114 W CA -0.417 56.908 57.345 -0.034 0.000 1.204 114 W CB 0.855 30.271 29.460 -0.074 0.000 1.213 114 W HN 0.262 nan 8.180 nan 0.000 0.539 115 F N 2.155 122.039 119.950 -0.110 0.000 2.532 115 F HA 0.846 5.373 4.527 -0.000 0.000 0.321 115 F C 0.752 176.304 175.800 -0.414 0.000 1.089 115 F CA -1.033 56.718 58.000 -0.414 0.000 0.926 115 F CB 1.767 40.203 39.000 -0.940 0.000 1.168 115 F HN 0.465 nan 8.300 nan 0.000 0.459 116 G N 1.930 110.255 108.800 -0.791 0.000 2.341 116 G HA2 0.149 4.109 3.960 -0.000 0.000 0.293 116 G HA3 0.149 4.109 3.960 -0.000 0.000 0.293 116 G C -0.318 174.293 174.900 -0.482 0.000 1.298 116 G CA -1.059 43.721 45.100 -0.533 0.000 0.868 116 G HN 0.497 nan 8.290 nan 0.000 0.540 117 R N -0.554 119.942 120.500 -0.006 0.000 2.240 117 R HA 0.100 4.440 4.340 -0.000 0.000 0.203 117 R C 0.257 176.594 176.300 0.062 0.000 1.011 117 R CA 0.188 56.366 56.100 0.130 0.000 1.007 117 R CB 0.084 30.486 30.300 0.171 0.000 0.911 117 R HN 0.470 nan 8.270 nan 0.000 0.468 118 D N 1.551 121.947 120.400 -0.006 0.000 2.458 118 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 118 D C 0.804 177.075 176.300 -0.049 0.000 1.146 118 D CA 0.286 54.265 54.000 -0.034 0.000 0.877 118 D CB 0.925 41.672 40.800 -0.088 0.000 1.176 118 D HN -0.191 nan 8.370 nan 0.000 0.461 119 K N 1.745 122.127 120.400 -0.031 0.000 2.281 119 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 119 K C 1.660 178.227 176.600 -0.056 0.000 1.046 119 K CA 0.848 57.116 56.287 -0.032 0.000 0.938 119 K CB -0.318 32.171 32.500 -0.020 0.000 0.737 119 K HN 0.496 nan 8.250 nan 0.000 0.458 120 S N -0.137 115.514 115.700 -0.081 0.000 2.527 120 S HA -0.012 4.458 4.470 -0.000 0.000 0.222 120 S C 1.141 175.680 174.600 -0.101 0.000 0.985 120 S CA -0.342 57.799 58.200 -0.098 0.000 0.921 120 S CB -0.474 62.646 63.200 -0.133 0.000 0.772 120 S HN 0.141 nan 8.310 nan 0.000 0.529 121 C N 3.071 122.311 119.300 -0.101 0.000 2.634 121 C HA 0.256 4.716 4.460 -0.000 0.000 0.418 121 C C 1.845 176.806 174.990 -0.048 0.000 1.373 121 C CA -0.254 58.727 59.018 -0.061 0.000 1.756 121 C CB -0.005 27.673 27.740 -0.103 0.000 2.589 121 C HN 0.569 nan 8.230 nan 0.000 0.602 122 E N 0.627 120.829 120.200 0.004 0.000 2.110 122 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 122 E C 0.098 176.671 176.600 -0.046 0.000 0.988 122 E CA 1.247 57.657 56.400 0.016 0.000 0.804 122 E CB -0.013 29.758 29.700 0.118 0.000 0.745 122 E HN 0.778 nan 8.360 nan 0.000 0.458 123 Y N 0.177 120.271 120.300 -0.343 0.000 2.478 123 Y HA 0.289 4.839 4.550 -0.000 0.000 0.329 123 Y C -0.953 174.772 175.900 -0.292 0.000 0.967 123 Y CA -1.178 56.703 58.100 -0.365 0.000 1.255 123 Y CB 0.719 38.700 38.460 -0.798 0.000 1.103 123 Y HN -0.035 nan 8.280 nan 0.000 0.497 124 C N 6.654 125.838 119.300 -0.194 0.000 2.350 124 C HA 0.333 4.793 4.460 -0.000 0.000 0.348 124 C C 1.098 176.135 174.990 0.078 0.000 1.260 124 C CA -0.522 58.425 59.018 -0.118 0.000 1.966 124 C CB -0.560 27.137 27.740 -0.071 0.000 2.380 124 C HN 1.025 nan 8.230 nan 0.000 0.535 125 F N 2.095 122.183 119.950 0.229 0.000 2.789 125 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 125 F C 2.175 178.139 175.800 0.273 0.000 1.132 125 F CA 0.072 58.241 58.000 0.281 0.000 1.404 125 F CB 0.072 39.296 39.000 0.373 0.000 1.114 125 F HN 0.701 nan 8.300 nan 0.000 0.584 126 D N 0.799 121.405 120.400 0.344 0.000 2.411 126 D HA -0.182 4.458 4.640 -0.000 0.000 0.226 126 D C 0.202 176.549 176.300 0.079 0.000 0.988 126 D CA 0.411 54.554 54.000 0.239 0.000 0.938 126 D CB -0.623 40.264 40.800 0.145 0.000 0.883 126 D HN 0.302 nan 8.370 nan 0.000 0.525 127 E N 1.377 121.609 120.200 0.053 0.000 2.502 127 E HA -0.044 4.306 4.350 -0.000 0.000 0.261 127 E C -1.281 175.265 176.600 -0.091 0.000 0.974 127 E CA -0.958 55.425 56.400 -0.029 0.000 0.936 127 E CB 1.022 30.696 29.700 -0.042 0.000 0.926 127 E HN 0.172 nan 8.360 nan 0.000 0.459 128 P HA -0.182 nan 4.420 nan 0.000 0.218 128 P C 1.377 178.600 177.300 -0.127 0.000 1.149 128 P CA 0.863 63.895 63.100 -0.113 0.000 0.817 128 P CB 0.196 31.852 31.700 -0.073 0.000 0.785 129 L N -0.666 120.495 121.223 -0.103 0.000 2.109 129 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 129 L C 2.261 179.056 176.870 -0.125 0.000 1.086 129 L CA 1.515 56.298 54.840 -0.094 0.000 0.760 129 L CB -1.632 40.387 42.059 -0.067 0.000 0.910 129 L HN -0.167 nan 8.230 nan 0.000 0.437 130 L N -0.354 120.773 121.223 -0.161 0.000 2.201 130 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 130 L C 2.365 179.094 176.870 -0.235 0.000 1.105 130 L CA 1.606 56.341 54.840 -0.176 0.000 0.775 130 L CB -0.805 41.134 42.059 -0.201 0.000 0.913 130 L HN 0.271 nan 8.230 nan 0.000 0.440 131 K N -0.233 119.880 120.400 -0.478 0.000 2.283 131 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 131 K C 1.465 177.796 176.600 -0.448 0.000 1.048 131 K CA 1.262 56.990 56.287 -0.931 0.000 0.948 131 K CB 0.002 32.100 32.500 -0.670 0.000 0.742 131 K HN 0.468 nan 8.250 nan 0.000 0.458 132 R N 0.238 120.608 120.500 -0.217 0.000 2.427 132 R HA 0.052 4.392 4.340 -0.000 0.000 0.262 132 R C 0.717 176.991 176.300 -0.042 0.000 0.943 132 R CA 0.485 56.523 56.100 -0.103 0.000 1.081 132 R CB -0.148 30.104 30.300 -0.080 0.000 1.166 132 R HN -0.070 nan 8.270 nan 0.000 0.534 133 T N -0.986 113.559 114.554 -0.016 0.000 3.272 133 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 133 T C 0.494 175.211 174.700 0.028 0.000 1.082 133 T CA 0.265 62.379 62.100 0.025 0.000 0.968 133 T CB -0.318 68.588 68.868 0.064 0.000 1.015 133 T HN 0.537 nan 8.240 nan 0.000 0.563 134 D N 1.339 121.754 120.400 0.026 0.000 3.786 134 D HA -0.407 4.233 4.640 -0.000 0.000 0.217 134 D C 0.998 177.282 176.300 -0.026 0.000 1.718 134 D CA 2.367 56.377 54.000 0.016 0.000 2.037 134 D CB -1.439 39.363 40.800 0.004 0.000 1.255 134 D HN 0.516 nan 8.370 nan 0.000 0.598 135 K N -1.079 119.275 120.400 -0.076 0.000 2.515 135 K HA -0.084 4.235 4.320 -0.000 0.000 0.196 135 K C 1.739 177.952 176.600 -0.645 0.000 1.038 135 K CA 0.847 56.986 56.287 -0.247 0.000 0.967 135 K CB -0.327 32.081 32.500 -0.153 0.000 0.780 135 K HN 0.481 nan 8.250 nan 0.000 0.483 136 Y N 1.225 121.258 120.300 -0.446 0.000 2.165 136 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 136 Y C 1.596 177.349 175.900 -0.245 0.000 1.155 136 Y CA 1.628 59.524 58.100 -0.340 0.000 1.164 136 Y CB 0.149 38.590 38.460 -0.031 0.000 0.978 136 Y HN -0.038 nan 8.280 nan 0.000 0.513 137 R N -0.431 120.003 120.500 -0.111 0.000 2.280 137 R HA -0.069 4.271 4.340 -0.000 0.000 0.207 137 R C 1.963 178.198 176.300 -0.108 0.000 1.043 137 R CA 1.380 57.437 56.100 -0.072 0.000 1.006 137 R CB -0.708 29.619 30.300 0.045 0.000 0.885 137 R HN 0.554 nan 8.270 nan 0.000 0.467 138 T N -2.903 111.520 114.554 -0.219 0.000 3.081 138 T HA 0.018 4.368 4.350 -0.000 0.000 0.255 138 T C 0.802 175.568 174.700 0.110 0.000 1.113 138 T CA 0.012 62.064 62.100 -0.080 0.000 1.082 138 T CB -0.152 68.664 68.868 -0.086 0.000 0.939 138 T HN 0.112 nan 8.240 nan 0.000 0.506 139 Y N 2.119 122.503 120.300 0.141 0.000 2.346 139 Y HA 0.457 5.007 4.550 -0.000 0.000 0.330 139 Y C 1.136 177.240 175.900 0.341 0.000 1.178 139 Y CA -1.333 56.969 58.100 0.336 0.000 1.331 139 Y CB 0.771 39.351 38.460 0.201 0.000 1.253 139 Y HN 0.045 nan 8.280 nan 0.000 0.529 140 S N 2.150 118.289 115.700 0.733 0.000 2.655 140 S HA 0.102 4.572 4.470 -0.000 0.000 0.265 140 S C 1.086 175.869 174.600 0.305 0.000 1.240 140 S CA -0.936 57.478 58.200 0.357 0.000 0.986 140 S CB 0.955 64.271 63.200 0.192 0.000 0.985 140 S HN 0.574 nan 8.310 nan 0.000 0.562 141 K N 1.275 121.772 120.400 0.162 0.000 2.007 141 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 141 K C 0.060 176.693 176.600 0.056 0.000 1.047 141 K CA 1.312 57.651 56.287 0.086 0.000 0.937 141 K CB -0.170 32.346 32.500 0.026 0.000 0.718 141 K HN 0.419 nan 8.250 nan 0.000 0.438 142 K N 0.873 121.307 120.400 0.058 0.000 2.423 142 K HA 0.110 4.430 4.320 -0.000 0.000 0.234 142 K C 0.319 177.108 176.600 0.314 0.000 1.051 142 K CA -0.112 56.224 56.287 0.082 0.000 1.021 142 K CB 1.019 33.400 32.500 -0.199 0.000 1.474 142 K HN 0.128 nan 8.250 nan 0.000 0.474 143 H N 2.195 121.452 119.070 0.312 0.000 2.307 143 H HA -0.006 4.550 4.556 -0.000 0.000 0.303 143 H C -0.013 175.669 175.328 0.590 0.000 1.073 143 H CA 1.705 58.025 56.048 0.454 0.000 1.338 143 H CB 0.335 30.450 29.762 0.588 0.000 1.389 143 H HN 0.473 nan 8.280 nan 0.000 0.503 144 F N -1.181 119.140 119.950 0.618 0.000 2.713 144 F HA 0.466 4.992 4.527 -0.000 0.000 0.311 144 F C -1.703 174.343 175.800 0.410 0.000 1.141 144 F CA -1.501 56.773 58.000 0.457 0.000 0.939 144 F CB 1.162 40.332 39.000 0.282 0.000 1.325 144 F HN 0.002 nan 8.300 nan 0.000 0.453 145 R N 2.130 122.790 120.500 0.267 0.000 2.686 145 R HA 0.844 5.184 4.340 -0.000 0.000 0.283 145 R C -2.054 174.435 176.300 0.315 0.000 0.978 145 R CA -0.828 55.288 56.100 0.026 0.000 0.897 145 R CB 2.208 31.988 30.300 -0.867 0.000 1.192 145 R HN 0.818 nan 8.270 nan 0.000 0.457 146 I N 3.797 124.608 120.570 0.402 0.000 2.412 146 I HA 0.540 4.710 4.170 -0.000 0.000 0.296 146 I C -0.727 175.729 176.117 0.565 0.000 0.987 146 I CA -0.886 60.647 61.300 0.388 0.000 1.180 146 I CB 1.296 39.497 38.000 0.334 0.000 1.340 146 I HN 0.721 nan 8.210 nan 0.000 0.455 147 F N 3.668 123.808 119.950 0.317 0.000 2.668 147 F HA 0.678 5.205 4.527 -0.000 0.000 0.309 147 F C -0.930 174.973 175.800 0.173 0.000 1.117 147 F CA -1.203 56.964 58.000 0.279 0.000 0.951 147 F CB 1.315 40.365 39.000 0.085 0.000 1.323 147 F HN 0.276 nan 8.300 nan 0.000 0.451 148 R N 1.759 122.257 120.500 -0.003 0.000 2.346 148 R HA 0.529 4.869 4.340 -0.000 0.000 0.311 148 R C -1.367 174.966 176.300 0.055 0.000 0.983 148 R CA -0.301 55.590 56.100 -0.348 0.000 0.880 148 R CB 1.538 31.173 30.300 -1.109 0.000 1.100 148 R HN 0.947 nan 8.270 nan 0.000 0.453 149 E N 3.311 123.578 120.200 0.112 0.000 2.256 149 E HA 0.160 4.510 4.350 -0.000 0.000 0.268 149 E C -1.489 175.114 176.600 0.005 0.000 0.877 149 E CA -0.849 55.653 56.400 0.170 0.000 0.757 149 E CB 2.248 32.131 29.700 0.305 0.000 1.183 149 E HN 0.421 nan 8.360 nan 0.000 0.418 150 V N 4.700 124.527 119.914 -0.145 0.000 2.397 150 V HA 0.373 4.492 4.120 -0.000 0.000 0.262 150 V C 0.271 176.226 176.094 -0.232 0.000 1.047 150 V CA 0.330 62.349 62.300 -0.468 0.000 1.003 150 V CB 0.018 31.506 31.823 -0.557 0.000 1.037 150 V HN 0.698 nan 8.190 nan 0.000 0.480 151 G N 7.861 116.543 108.800 -0.197 0.000 2.378 151 G HA2 0.344 4.304 3.960 -0.000 0.000 0.255 151 G HA3 0.344 4.304 3.960 -0.000 0.000 0.255 151 G C -1.725 173.098 174.900 -0.128 0.000 1.270 151 G CA -0.985 44.057 45.100 -0.096 0.000 0.876 151 G HN 0.728 nan 8.290 nan 0.000 0.521 152 P HA 0.086 nan 4.420 nan 0.000 0.290 152 P C -0.118 177.147 177.300 -0.058 0.000 1.584 152 P CA 0.359 63.417 63.100 -0.071 0.000 0.813 152 P CB -0.116 31.558 31.700 -0.044 0.000 1.775 153 K N -0.306 120.050 120.400 -0.073 0.000 2.533 153 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 153 K C 0.334 176.903 176.600 -0.051 0.000 1.096 153 K CA -0.375 55.884 56.287 -0.048 0.000 1.056 153 K CB -0.119 32.361 32.500 -0.033 0.000 0.890 153 K HN -0.227 nan 8.250 nan 0.000 0.552 154 N N 0.611 119.258 118.700 -0.088 0.000 2.741 154 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 154 N C -0.964 174.509 175.510 -0.063 0.000 1.112 154 N CA 1.423 54.426 53.050 -0.079 0.000 0.750 154 N CB -1.607 36.875 38.487 -0.008 0.000 1.119 154 N HN 0.486 nan 8.380 nan 0.000 0.561 155 S N -0.813 114.812 115.700 -0.125 0.000 2.549 155 S HA 0.694 5.164 4.470 -0.000 0.000 0.297 155 S C -0.576 173.904 174.600 -0.199 0.000 1.115 155 S CA -0.724 57.447 58.200 -0.049 0.000 1.059 155 S CB 1.683 64.872 63.200 -0.018 0.000 1.046 155 S HN 0.153 nan 8.310 nan 0.000 0.506 156 Y N 0.946 121.219 120.300 -0.045 0.000 2.328 156 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 156 Y C -0.185 175.653 175.900 -0.104 0.000 0.966 156 Y CA -0.964 57.086 58.100 -0.083 0.000 1.136 156 Y CB 0.976 39.359 38.460 -0.128 0.000 1.170 156 Y HN 0.563 nan 8.280 nan 0.000 0.470 157 I N 3.170 123.717 120.570 -0.038 0.000 2.377 157 I HA 0.625 4.795 4.170 -0.000 0.000 0.293 157 I C 0.011 175.908 176.117 -0.368 0.000 0.987 157 I CA -0.895 60.274 61.300 -0.218 0.000 1.185 157 I CB 1.580 39.382 38.000 -0.330 0.000 1.341 157 I HN 0.667 nan 8.210 nan 0.000 0.455 158 A N 6.283 128.891 122.820 -0.353 0.000 2.331 158 A HA 0.685 5.005 4.320 -0.000 0.000 0.283 158 A C -1.266 175.887 177.584 -0.719 0.000 1.142 158 A CA -0.013 51.840 52.037 -0.307 0.000 0.812 158 A CB 0.143 19.203 19.000 0.100 0.000 1.074 158 A HN 0.602 nan 8.150 nan 0.000 0.497 159 Y N 0.703 120.662 120.300 -0.569 0.000 2.499 159 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 159 Y C -0.032 175.581 175.900 -0.478 0.000 0.987 159 Y CA -0.620 57.111 58.100 -0.613 0.000 1.044 159 Y CB 1.978 39.886 38.460 -0.921 0.000 1.245 159 Y HN 0.694 nan 8.280 nan 0.000 0.461 160 I N 1.681 122.176 120.570 -0.124 0.000 2.525 160 I HA 0.485 4.655 4.170 -0.000 0.000 0.301 160 I C -1.026 175.146 176.117 0.092 0.000 0.992 160 I CA -0.577 60.710 61.300 -0.022 0.000 1.162 160 I CB 1.630 39.538 38.000 -0.154 0.000 1.332 160 I HN 0.756 nan 8.210 nan 0.000 0.458 161 E N 4.936 125.250 120.200 0.190 0.000 2.265 161 E HA 0.180 4.530 4.350 -0.000 0.000 0.262 161 E C -1.711 174.945 176.600 0.094 0.000 0.889 161 E CA -0.718 55.761 56.400 0.132 0.000 0.789 161 E CB 1.156 30.999 29.700 0.237 0.000 1.221 161 E HN 0.500 nan 8.360 nan 0.000 0.414 162 D N 2.078 122.438 120.400 -0.066 0.000 2.308 162 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 162 D C -0.030 176.140 176.300 -0.217 0.000 1.127 162 D CA 0.190 54.166 54.000 -0.039 0.000 0.876 162 D CB 0.633 41.365 40.800 -0.113 0.000 1.176 162 D HN 0.590 nan 8.370 nan 0.000 0.446 163 H N 0.953 120.118 119.070 0.158 0.000 3.398 163 H HA 0.112 4.668 4.556 -0.000 0.000 0.260 163 H C 0.205 175.558 175.328 0.042 0.000 1.189 163 H CA -0.165 55.967 56.048 0.141 0.000 1.145 163 H CB 0.505 30.437 29.762 0.283 0.000 1.599 163 H HN 0.373 nan 8.280 nan 0.000 0.615 164 S N -0.102 115.596 115.700 -0.004 0.000 2.601 164 S HA 0.260 4.730 4.470 -0.000 0.000 0.271 164 S C 1.599 176.140 174.600 -0.098 0.000 1.305 164 S CA -0.039 58.032 58.200 -0.216 0.000 1.022 164 S CB 1.988 64.653 63.200 -0.891 0.000 0.940 164 S HN 0.277 nan 8.310 nan 0.000 0.525 165 G N 1.273 110.048 108.800 -0.042 0.000 2.403 165 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 165 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 165 G C 1.023 175.935 174.900 0.021 0.000 1.154 165 G CA 0.294 45.398 45.100 0.006 0.000 0.784 165 G HN 0.718 nan 8.290 nan 0.000 0.538 166 N N -0.045 118.687 118.700 0.054 0.000 2.336 166 N HA 0.379 5.118 4.740 -0.000 0.000 0.189 166 N C 0.565 176.182 175.510 0.178 0.000 1.113 166 N CA 0.859 53.994 53.050 0.142 0.000 0.858 166 N CB 0.650 39.267 38.487 0.218 0.000 0.970 166 N HN 0.516 nan 8.380 nan 0.000 0.471 167 G N -0.765 108.051 108.800 0.026 0.000 2.770 167 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 167 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 167 G C -0.878 173.969 174.900 -0.088 0.000 1.180 167 G CA -0.940 44.042 45.100 -0.196 0.000 0.767 167 G HN 0.001 nan 8.290 nan 0.000 0.646 168 T N 1.741 116.105 114.554 -0.318 0.000 2.779 168 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 168 T C -0.562 173.851 174.700 -0.478 0.000 0.987 168 T CA -0.200 61.784 62.100 -0.193 0.000 0.966 168 T CB 0.938 69.720 68.868 -0.143 0.000 0.933 168 T HN 0.491 nan 8.240 nan 0.000 0.442 169 F N 1.624 121.504 119.950 -0.117 0.000 2.467 169 F HA 0.562 5.088 4.527 -0.000 0.000 0.336 169 F C -0.072 175.633 175.800 -0.157 0.000 1.123 169 F CA -1.183 56.752 58.000 -0.109 0.000 0.964 169 F CB 1.509 40.465 39.000 -0.073 0.000 1.136 169 F HN 0.181 nan 8.300 nan 0.000 0.447 170 V N 4.072 123.989 119.914 0.005 0.000 2.328 170 V HA 0.253 4.373 4.120 -0.000 0.000 0.278 170 V C -0.167 175.919 176.094 -0.013 0.000 1.021 170 V CA -1.211 61.055 62.300 -0.057 0.000 0.838 170 V CB 0.847 32.602 31.823 -0.114 0.000 0.999 170 V HN 0.864 nan 8.190 nan 0.000 0.447 171 N N 4.203 122.889 118.700 -0.022 0.000 2.688 171 N HA -0.232 4.508 4.740 -0.000 0.000 0.258 171 N C 0.944 176.458 175.510 0.007 0.000 1.016 171 N CA 1.141 54.180 53.050 -0.018 0.000 0.747 171 N CB -0.779 37.692 38.487 -0.027 0.000 0.895 171 N HN 1.016 nan 8.380 nan 0.000 0.543 172 T N -1.851 112.718 114.554 0.026 0.000 12.493 172 T HA -0.274 4.076 4.350 -0.000 0.000 0.412 172 T C 0.208 175.016 174.700 0.181 0.000 1.492 172 T CA 1.767 63.889 62.100 0.038 0.000 2.445 172 T CB -0.751 68.115 68.868 -0.002 0.000 2.784 172 T HN 0.623 nan 8.240 nan 0.000 0.755 173 E N 1.965 122.241 120.200 0.126 0.000 2.366 173 E HA 0.330 4.680 4.350 -0.000 0.000 0.266 173 E C -0.066 176.606 176.600 0.119 0.000 1.015 173 E CA -0.316 56.153 56.400 0.115 0.000 0.906 173 E CB 0.580 30.300 29.700 0.034 0.000 0.979 173 E HN 0.348 nan 8.360 nan 0.000 0.443 174 L N 4.454 125.723 121.223 0.077 0.000 2.367 174 L HA -0.013 4.327 4.340 -0.000 0.000 0.275 174 L C 0.640 177.380 176.870 -0.216 0.000 1.129 174 L CA 0.279 54.965 54.840 -0.258 0.000 0.839 174 L CB 1.177 43.084 42.059 -0.254 0.000 1.133 174 L HN 0.443 nan 8.230 nan 0.000 0.453 175 V N 4.365 124.108 119.914 -0.286 0.000 2.283 175 V HA 0.255 4.375 4.120 -0.000 0.000 0.243 175 V C 1.165 177.160 176.094 -0.165 0.000 1.039 175 V CA 1.111 63.300 62.300 -0.186 0.000 1.016 175 V CB -1.474 30.242 31.823 -0.177 0.000 0.650 175 V HN 1.231 nan 8.190 nan 0.000 0.449 176 G N 0.551 109.226 108.800 -0.207 0.000 2.911 176 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 176 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 176 G C -0.554 174.266 174.900 -0.133 0.000 1.136 176 G CA -0.265 44.743 45.100 -0.153 0.000 0.764 176 G HN 0.536 nan 8.290 nan 0.000 0.626 177 K N 1.055 121.391 120.400 -0.108 0.000 2.405 177 K HA 0.414 4.734 4.320 -0.000 0.000 0.273 177 K C 1.676 178.220 176.600 -0.093 0.000 1.116 177 K CA 2.202 58.439 56.287 -0.084 0.000 1.155 177 K CB -0.324 32.153 32.500 -0.039 0.000 0.858 177 K HN 2.415 nan 8.250 nan 0.000 0.477 178 G N 3.196 111.894 108.800 -0.170 0.000 2.176 178 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.253 178 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.253 178 G C -0.267 174.551 174.900 -0.138 0.000 0.979 178 G CA 0.392 45.398 45.100 -0.157 0.000 0.641 178 G HN 0.572 nan 8.290 nan 0.000 0.530 179 K N 0.728 121.048 120.400 -0.133 0.000 2.087 179 K HA 0.603 4.923 4.320 -0.000 0.000 0.255 179 K C 0.724 177.278 176.600 -0.077 0.000 0.988 179 K CA -0.453 55.782 56.287 -0.086 0.000 0.915 179 K CB 1.373 33.829 32.500 -0.073 0.000 1.043 179 K HN 0.683 nan 8.250 nan 0.000 0.457 180 R N 0.452 120.937 120.500 -0.024 0.000 2.888 180 R HA 0.649 4.989 4.340 -0.000 0.000 0.266 180 R C -0.649 175.674 176.300 0.039 0.000 1.020 180 R CA -1.118 54.999 56.100 0.028 0.000 0.963 180 R CB 1.882 32.229 30.300 0.078 0.000 1.197 180 R HN 0.809 nan 8.270 nan 0.000 0.481 181 R N -0.760 119.784 120.500 0.073 0.000 2.664 181 R HA 0.442 4.782 4.340 -0.000 0.000 0.266 181 R C -3.068 173.254 176.300 0.038 0.000 1.046 181 R CA -1.964 54.174 56.100 0.063 0.000 0.885 181 R CB 1.646 31.936 30.300 -0.018 0.000 1.254 181 R HN 0.408 nan 8.270 nan 0.000 0.465 182 P HA -0.028 nan 4.420 nan 0.000 0.266 182 P C -0.930 176.209 177.300 -0.267 0.000 1.195 182 P CA -0.300 62.618 63.100 -0.302 0.000 0.768 182 P CB 0.655 32.215 31.700 -0.234 0.000 0.838 183 L N 4.307 125.307 121.223 -0.371 0.000 2.301 183 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 183 L C -0.001 176.730 176.870 -0.231 0.000 1.022 183 L CA -0.521 54.072 54.840 -0.412 0.000 0.854 183 L CB -0.157 41.450 42.059 -0.753 0.000 1.226 183 L HN 0.190 nan 8.230 nan 0.000 0.429 184 N N 2.239 120.888 118.700 -0.084 0.000 2.379 184 N HA 0.137 4.876 4.740 -0.000 0.000 0.260 184 N C -0.151 175.493 175.510 0.223 0.000 1.254 184 N CA -0.421 52.667 53.050 0.062 0.000 0.958 184 N CB 0.333 38.828 38.487 0.014 0.000 1.208 184 N HN 0.547 nan 8.380 nan 0.000 0.532 185 N N 0.685 119.498 118.700 0.188 0.000 2.395 185 N HA -0.085 4.655 4.740 -0.000 0.000 0.246 185 N C 0.212 175.748 175.510 0.042 0.000 1.246 185 N CA 0.572 53.710 53.050 0.147 0.000 0.879 185 N CB 0.029 38.598 38.487 0.137 0.000 1.098 185 N HN 0.626 nan 8.380 nan 0.000 0.444 186 N N 0.687 119.284 118.700 -0.173 0.000 2.735 186 N HA -0.243 4.497 4.740 -0.000 0.000 0.248 186 N C -1.298 174.095 175.510 -0.194 0.000 1.083 186 N CA 0.177 53.016 53.050 -0.351 0.000 0.703 186 N CB -0.831 37.626 38.487 -0.051 0.000 1.005 186 N HN 0.395 nan 8.380 nan 0.000 0.550 187 S N 0.816 116.450 115.700 -0.111 0.000 2.545 187 S HA 0.184 4.653 4.470 -0.000 0.000 0.275 187 S C -0.070 174.469 174.600 -0.101 0.000 1.299 187 S CA -0.302 57.853 58.200 -0.074 0.000 1.048 187 S CB 1.525 64.688 63.200 -0.062 0.000 0.938 187 S HN 0.191 nan 8.310 nan 0.000 0.496 188 E N 2.125 122.272 120.200 -0.089 0.000 2.146 188 E HA 0.299 4.649 4.350 -0.000 0.000 0.282 188 E C -0.757 175.789 176.600 -0.089 0.000 0.989 188 E CA -0.229 56.123 56.400 -0.080 0.000 0.799 188 E CB 0.911 30.570 29.700 -0.068 0.000 1.088 188 E HN 0.492 nan 8.360 nan 0.000 0.397 189 I N 2.876 123.387 120.570 -0.098 0.000 2.315 189 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 189 I C 0.040 176.046 176.117 -0.186 0.000 1.006 189 I CA -0.367 60.829 61.300 -0.174 0.000 1.265 189 I CB 1.279 39.137 38.000 -0.237 0.000 1.387 189 I HN 0.437 nan 8.210 nan 0.000 0.475 190 A N 7.816 130.569 122.820 -0.111 0.000 2.350 190 A HA 0.874 5.194 4.320 -0.000 0.000 0.324 190 A C -0.792 176.835 177.584 0.072 0.000 1.118 190 A CA -0.575 51.425 52.037 -0.063 0.000 0.783 190 A CB 1.129 20.103 19.000 -0.043 0.000 1.236 190 A HN 0.678 nan 8.150 nan 0.000 0.457 191 L N 1.656 122.898 121.223 0.030 0.000 2.346 191 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 191 L C 1.078 178.180 176.870 0.387 0.000 1.006 191 L CA -0.412 54.535 54.840 0.177 0.000 0.817 191 L CB 1.651 43.593 42.059 -0.194 0.000 1.272 191 L HN 1.024 nan 8.230 nan 0.000 0.421 192 S N 1.181 117.239 115.700 0.596 0.000 1.980 192 S HA -0.251 4.219 4.470 -0.000 0.000 0.219 192 S C 0.139 174.949 174.600 0.350 0.000 1.055 192 S CA 1.529 60.030 58.200 0.500 0.000 1.668 192 S CB -0.943 62.481 63.200 0.373 0.000 2.236 192 S HN 0.533 nan 8.310 nan 0.000 0.569 193 L N 0.568 121.845 121.223 0.090 0.000 2.342 193 L HA 0.503 4.842 4.340 -0.000 0.000 0.271 193 L C 1.355 177.740 176.870 -0.807 0.000 1.008 193 L CA 0.242 54.928 54.840 -0.257 0.000 0.818 193 L CB 1.728 43.705 42.059 -0.136 0.000 1.296 193 L HN 0.216 nan 8.230 nan 0.000 0.427 194 S N 1.561 116.562 115.700 -1.164 0.000 2.370 194 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 194 S C 1.793 176.096 174.600 -0.496 0.000 1.033 194 S CA 1.343 58.857 58.200 -1.143 0.000 1.011 194 S CB 0.020 62.830 63.200 -0.650 0.000 0.852 194 S HN 0.579 nan 8.310 nan 0.000 0.457 195 R N 1.512 121.821 120.500 -0.318 0.000 2.275 195 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 195 R C 0.775 176.990 176.300 -0.141 0.000 0.989 195 R CA 0.055 56.047 56.100 -0.180 0.000 1.016 195 R CB -0.892 29.333 30.300 -0.125 0.000 0.918 195 R HN 0.551 nan 8.270 nan 0.000 0.473 196 N N 2.305 120.913 118.700 -0.152 0.000 2.819 196 N HA -0.025 4.714 4.740 -0.000 0.000 0.284 196 N C -0.963 174.476 175.510 -0.119 0.000 1.196 196 N CA 0.148 53.144 53.050 -0.090 0.000 1.114 196 N CB 0.208 38.678 38.487 -0.028 0.000 1.437 196 N HN 0.016 nan 8.380 nan 0.000 0.518 197 K N 1.459 121.785 120.400 -0.124 0.000 2.368 197 K HA 0.113 4.433 4.320 -0.000 0.000 0.282 197 K C 0.634 177.082 176.600 -0.254 0.000 1.035 197 K CA -0.453 55.739 56.287 -0.157 0.000 0.973 197 K CB 1.942 34.379 32.500 -0.105 0.000 0.957 197 K HN 0.131 nan 8.250 nan 0.000 0.474 198 V N 2.883 122.542 119.914 -0.425 0.000 2.996 198 V HA 0.201 4.321 4.120 -0.000 0.000 0.235 198 V C -0.149 175.421 176.094 -0.874 0.000 1.205 198 V CA 0.400 62.180 62.300 -0.866 0.000 1.225 198 V CB 0.151 31.123 31.823 -1.418 0.000 0.995 198 V HN 0.564 nan 8.190 nan 0.000 0.484 199 F N -0.723 119.078 119.950 -0.249 0.000 2.577 199 F HA 0.704 5.231 4.527 -0.000 0.000 0.318 199 F C -0.549 175.201 175.800 -0.083 0.000 1.065 199 F CA -1.166 56.755 58.000 -0.132 0.000 0.929 199 F CB 2.130 41.034 39.000 -0.160 0.000 1.237 199 F HN -0.299 nan 8.300 nan 0.000 0.468 200 V N 2.136 122.187 119.914 0.227 0.000 2.459 200 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 200 V C -0.902 175.145 176.094 -0.077 0.000 1.029 200 V CA -0.881 61.410 62.300 -0.016 0.000 0.874 200 V CB 1.654 33.411 31.823 -0.111 0.000 0.985 200 V HN 0.570 nan 8.190 nan 0.000 0.438 201 F N 5.238 124.959 119.950 -0.382 0.000 2.420 201 F HA 0.749 5.276 4.527 -0.000 0.000 0.342 201 F C -0.964 174.525 175.800 -0.519 0.000 1.113 201 F CA -0.871 56.940 58.000 -0.316 0.000 1.059 201 F CB 0.883 39.755 39.000 -0.214 0.000 1.128 201 F HN 0.363 nan 8.300 nan 0.000 0.475 202 F N 4.786 124.282 119.950 -0.757 0.000 2.518 202 F HA 0.218 4.745 4.527 -0.000 0.000 0.323 202 F C -0.084 175.231 175.800 -0.809 0.000 1.129 202 F CA -1.036 56.628 58.000 -0.561 0.000 0.920 202 F CB 1.197 40.046 39.000 -0.251 0.000 1.160 202 F HN 0.388 nan 8.300 nan 0.000 0.440 203 D N 4.133 124.360 120.400 -0.288 0.000 2.348 203 D HA 0.163 4.803 4.640 -0.000 0.000 0.253 203 D C 0.558 176.855 176.300 -0.006 0.000 1.161 203 D CA 0.253 54.196 54.000 -0.095 0.000 0.876 203 D CB 1.228 42.096 40.800 0.113 0.000 1.160 203 D HN 0.604 nan 8.370 nan 0.000 0.459 204 L N 2.461 123.693 121.223 0.014 0.000 2.554 204 L HA 0.041 4.381 4.340 -0.000 0.000 0.225 204 L C 0.994 177.900 176.870 0.059 0.000 1.104 204 L CA 0.327 55.181 54.840 0.023 0.000 0.866 204 L CB 0.258 42.316 42.059 -0.002 0.000 1.047 204 L HN 0.312 nan 8.230 nan 0.000 0.468 205 T N -0.217 114.397 114.554 0.099 0.000 3.855 205 T HA 0.271 4.620 4.350 -0.000 0.000 0.306 205 T C 0.893 175.638 174.700 0.076 0.000 1.575 205 T CA -0.062 62.088 62.100 0.084 0.000 1.214 205 T CB 0.677 69.604 68.868 0.098 0.000 1.262 205 T HN -0.114 nan 8.240 nan 0.000 0.883 206 V N 0.178 120.131 119.914 0.064 0.000 3.444 206 V HA 0.191 4.311 4.120 -0.000 0.000 0.210 206 V C 0.857 176.994 176.094 0.072 0.000 1.217 206 V CA 0.128 62.468 62.300 0.067 0.000 1.302 206 V CB 0.305 32.165 31.823 0.062 0.000 1.341 206 V HN 0.462 nan 8.190 nan 0.000 0.522 207 D N 1.474 121.916 120.400 0.070 0.000 3.058 207 D HA 0.168 4.808 4.640 -0.000 0.000 0.272 207 D C -0.563 175.794 176.300 0.096 0.000 1.350 207 D CA -0.019 54.039 54.000 0.097 0.000 0.863 207 D CB 0.217 41.068 40.800 0.085 0.000 1.064 207 D HN 0.308 nan 8.370 nan 0.000 0.488 208 D N 1.003 121.444 120.400 0.068 0.000 2.401 208 D HA -0.020 4.620 4.640 -0.000 0.000 0.254 208 D C 1.253 177.585 176.300 0.055 0.000 1.192 208 D CA 0.214 54.238 54.000 0.041 0.000 0.885 208 D CB 0.959 41.762 40.800 0.005 0.000 1.147 208 D HN -0.047 nan 8.370 nan 0.000 0.478 209 Q N 2.115 121.969 119.800 0.091 0.000 2.424 209 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 209 Q C 1.683 177.723 176.000 0.067 0.000 0.933 209 Q CA 0.216 56.130 55.803 0.184 0.000 0.929 209 Q CB 0.113 28.942 28.738 0.150 0.000 1.037 209 Q HN 0.447 nan 8.270 nan 0.000 0.511 210 S N 0.859 116.550 115.700 -0.015 0.000 2.419 210 S HA -0.104 4.365 4.470 -0.000 0.000 0.235 210 S C 2.123 176.658 174.600 -0.109 0.000 1.019 210 S CA 1.091 59.264 58.200 -0.046 0.000 0.982 210 S CB -0.198 62.979 63.200 -0.039 0.000 0.789 210 S HN 0.183 nan 8.310 nan 0.000 0.490 211 V N -0.094 119.675 119.914 -0.243 0.000 2.407 211 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 211 V C 0.713 176.608 176.094 -0.331 0.000 1.055 211 V CA 1.107 63.194 62.300 -0.356 0.000 1.049 211 V CB -0.861 30.604 31.823 -0.596 0.000 0.662 211 V HN 0.479 nan 8.190 nan 0.000 0.455 212 Y N 1.163 121.427 120.300 -0.060 0.000 2.301 212 Y HA 0.417 4.967 4.550 -0.000 0.000 0.325 212 Y C -1.795 173.968 175.900 -0.227 0.000 1.203 212 Y CA -3.147 54.838 58.100 -0.192 0.000 1.255 212 Y CB -0.176 38.132 38.460 -0.253 0.000 1.232 212 Y HN 0.036 nan 8.280 nan 0.000 0.501 213 P HA 0.036 nan 4.420 nan 0.000 0.269 213 P C -0.220 176.970 177.300 -0.184 0.000 1.215 213 P CA -0.239 62.757 63.100 -0.173 0.000 0.780 213 P CB 1.269 32.834 31.700 -0.225 0.000 0.898 214 K N 2.319 122.651 120.400 -0.113 0.000 2.020 214 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 214 K C 2.224 178.744 176.600 -0.133 0.000 1.050 214 K CA 2.421 58.653 56.287 -0.092 0.000 0.929 214 K CB -1.363 31.110 32.500 -0.046 0.000 0.714 214 K HN 0.530 nan 8.250 nan 0.000 0.443 215 A N 0.556 123.294 122.820 -0.137 0.000 1.978 215 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 215 A C 2.182 179.556 177.584 -0.350 0.000 1.170 215 A CA 1.563 53.538 52.037 -0.104 0.000 0.636 215 A CB -0.605 18.455 19.000 0.100 0.000 0.810 215 A HN 0.324 nan 8.150 nan 0.000 0.448 216 L N -1.123 119.659 121.223 -0.735 0.000 2.068 216 L HA -0.051 4.289 4.340 -0.000 0.000 0.204 216 L C 2.575 179.273 176.870 -0.286 0.000 1.076 216 L CA 1.146 55.469 54.840 -0.861 0.000 0.753 216 L CB -0.217 41.223 42.059 -1.031 0.000 0.910 216 L HN 0.287 nan 8.230 nan 0.000 0.439 217 R N -0.035 120.331 120.500 -0.224 0.000 2.241 217 R HA -0.138 4.202 4.340 -0.000 0.000 0.224 217 R C 1.480 177.730 176.300 -0.082 0.000 1.101 217 R CA 1.268 57.306 56.100 -0.104 0.000 0.995 217 R CB -0.317 29.946 30.300 -0.063 0.000 0.870 217 R HN 0.451 nan 8.270 nan 0.000 0.463 218 D N 0.201 120.539 120.400 -0.103 0.000 2.234 218 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 218 D C 1.175 177.399 176.300 -0.127 0.000 0.962 218 D CA 1.054 55.004 54.000 -0.084 0.000 0.855 218 D CB 0.194 40.959 40.800 -0.057 0.000 0.951 218 D HN 0.366 nan 8.370 nan 0.000 0.500 219 E N -1.356 118.717 120.200 -0.212 0.000 2.447 219 E HA 0.083 4.432 4.350 -0.000 0.000 0.204 219 E C -0.285 175.919 176.600 -0.661 0.000 0.977 219 E CA 0.059 56.176 56.400 -0.471 0.000 0.950 219 E CB 0.893 30.205 29.700 -0.648 0.000 0.975 219 E HN 0.249 nan 8.360 nan 0.000 0.496 220 Y N -0.093 120.182 120.300 -0.043 0.000 2.492 220 Y HA 0.442 4.992 4.550 -0.000 0.000 0.346 220 Y C -0.344 175.529 175.900 -0.045 0.000 0.997 220 Y CA -0.970 57.107 58.100 -0.038 0.000 1.025 220 Y CB 1.724 40.133 38.460 -0.085 0.000 1.263 220 Y HN -0.193 nan 8.280 nan 0.000 0.454 221 I N 4.225 124.918 120.570 0.205 0.000 2.336 221 I HA 0.290 4.459 4.170 -0.000 0.000 0.292 221 I C -0.601 175.595 176.117 0.131 0.000 0.991 221 I CA -0.682 60.704 61.300 0.143 0.000 1.227 221 I CB 0.934 39.029 38.000 0.159 0.000 1.366 221 I HN 0.413 nan 8.210 nan 0.000 0.466 222 M N 4.807 124.413 119.600 0.010 0.000 2.180 222 M HA 0.308 4.788 4.480 -0.000 0.000 0.358 222 M C 0.173 176.511 176.300 0.064 0.000 1.233 222 M CA 0.420 55.672 55.300 -0.079 0.000 1.114 222 M CB 1.044 33.434 32.600 -0.349 0.000 1.594 222 M HN 0.609 nan 8.290 nan 0.000 0.467 223 S N 2.092 117.834 115.700 0.071 0.000 3.362 223 S HA 0.530 5.000 4.470 -0.000 0.000 0.235 223 S C -0.118 174.532 174.600 0.084 0.000 1.026 223 S CA -0.556 57.724 58.200 0.134 0.000 1.257 223 S CB 0.871 64.229 63.200 0.264 0.000 1.187 223 S HN 0.540 nan 8.310 nan 0.000 0.660 224 K N 2.302 122.751 120.400 0.081 0.000 2.276 224 K HA 0.221 4.541 4.320 -0.000 0.000 0.259 224 K C -0.257 176.369 176.600 0.043 0.000 1.001 224 K CA 0.215 56.541 56.287 0.064 0.000 0.927 224 K CB -0.234 32.302 32.500 0.059 0.000 0.969 224 K HN 0.560 nan 8.250 nan 0.000 0.490 225 T N 2.369 116.953 114.554 0.050 0.000 2.851 225 T HA 0.180 4.530 4.350 -0.000 0.000 0.298 225 T C 1.263 175.977 174.700 0.024 0.000 0.977 225 T CA -0.316 61.808 62.100 0.040 0.000 1.126 225 T CB 0.206 69.103 68.868 0.049 0.000 0.916 225 T HN 0.309 nan 8.240 nan 0.000 0.529 226 L N 2.622 123.851 121.223 0.010 0.000 2.685 226 L HA 0.383 4.723 4.340 -0.000 0.000 0.233 226 L C 1.423 178.296 176.870 0.005 0.000 1.173 226 L CA -0.323 54.519 54.840 0.003 0.000 0.961 226 L CB -1.031 41.020 42.059 -0.014 0.000 1.217 226 L HN 1.032 nan 8.230 nan 0.000 0.478 234 V N 3.593 123.515 119.914 0.014 0.000 2.487 234 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 234 V C -1.047 175.048 176.094 0.000 0.000 1.028 234 V CA -0.407 61.895 62.300 0.003 0.000 0.860 234 V CB 1.485 33.299 31.823 -0.014 0.000 0.991 234 V HN 0.449 nan 8.190 nan 0.000 0.427 235 K N 4.982 125.376 120.400 -0.009 0.000 2.203 235 K HA 0.543 4.862 4.320 -0.000 0.000 0.251 235 K C -1.017 175.533 176.600 -0.083 0.000 0.944 235 K CA -0.912 55.360 56.287 -0.024 0.000 0.829 235 K CB 2.263 34.759 32.500 -0.007 0.000 1.125 235 K HN 0.628 nan 8.250 nan 0.000 0.430 236 L N 1.992 123.160 121.223 -0.091 0.000 2.380 236 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 236 L C -0.763 175.970 176.870 -0.229 0.000 1.138 236 L CA 0.612 55.344 54.840 -0.180 0.000 0.832 236 L CB 0.811 42.773 42.059 -0.162 0.000 1.124 236 L HN 0.794 nan 8.230 nan 0.000 0.454 237 A N 3.967 126.568 122.820 -0.365 0.000 2.569 237 A HA 0.831 5.151 4.320 -0.000 0.000 0.290 237 A C -1.589 175.708 177.584 -0.478 0.000 1.136 237 A CA -0.519 51.343 52.037 -0.292 0.000 0.710 237 A CB 0.929 19.785 19.000 -0.240 0.000 1.303 237 A HN 0.554 nan 8.150 nan 0.000 0.413 238 F N 0.434 120.438 119.950 0.090 0.000 2.551 238 F HA 0.382 4.909 4.527 -0.000 0.000 0.316 238 F C 0.349 176.278 175.800 0.215 0.000 1.089 238 F CA -0.381 57.692 58.000 0.122 0.000 0.915 238 F CB 2.042 41.077 39.000 0.058 0.000 1.186 238 F HN 0.568 nan 8.300 nan 0.000 0.456 239 E N 3.101 123.510 120.200 0.348 0.000 2.351 239 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 239 E C 0.713 177.357 176.600 0.074 0.000 1.031 239 E CA -0.198 56.285 56.400 0.138 0.000 0.911 239 E CB 0.854 30.610 29.700 0.094 0.000 0.986 239 E HN 0.621 nan 8.360 nan 0.000 0.446 240 R N 2.729 123.211 120.500 -0.030 0.000 2.103 240 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 240 R C 1.599 177.890 176.300 -0.016 0.000 1.142 240 R CA 1.732 57.819 56.100 -0.020 0.000 0.960 240 R CB -0.099 30.163 30.300 -0.062 0.000 0.858 240 R HN 0.407 nan 8.270 nan 0.000 0.439 241 K N -0.557 119.825 120.400 -0.029 0.000 2.020 241 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 241 K C 2.187 178.789 176.600 0.003 0.000 1.038 241 K CA 1.719 57.995 56.287 -0.019 0.000 0.947 241 K CB -0.230 32.253 32.500 -0.028 0.000 0.744 241 K HN 0.226 nan 8.250 nan 0.000 0.442 242 T N -1.453 113.111 114.554 0.018 0.000 3.055 242 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 242 T C 1.204 175.941 174.700 0.062 0.000 1.111 242 T CA 0.382 62.503 62.100 0.036 0.000 1.118 242 T CB -0.754 68.139 68.868 0.042 0.000 0.909 242 T HN 0.385 nan 8.240 nan 0.000 0.501 243 C N 1.846 121.200 119.300 0.090 0.000 4.056 243 C HA -0.134 4.326 4.460 -0.000 0.000 0.302 243 C C 0.203 175.338 174.990 0.243 0.000 1.356 243 C CA 0.226 59.332 59.018 0.147 0.000 2.074 243 C CB -2.463 25.300 27.740 0.038 0.000 1.328 243 C HN 0.804 nan 8.230 nan 0.000 0.684 244 K N 1.376 121.921 120.400 0.241 0.000 2.182 244 K HA 0.532 4.852 4.320 -0.000 0.000 0.262 244 K C 0.143 176.832 176.600 0.149 0.000 0.957 244 K CA -0.633 55.768 56.287 0.190 0.000 0.842 244 K CB 0.730 33.299 32.500 0.115 0.000 1.099 244 K HN 0.558 nan 8.250 nan 0.000 0.438 245 K N 2.128 122.551 120.400 0.037 0.000 2.448 245 K HA 0.123 4.442 4.320 -0.000 0.000 0.278 245 K C -0.170 176.329 176.600 -0.167 0.000 1.009 245 K CA -0.360 55.765 56.287 -0.269 0.000 0.995 245 K CB 0.726 33.097 32.500 -0.214 0.000 0.917 245 K HN 0.420 nan 8.250 nan 0.000 0.481 246 V N -1.679 118.089 119.914 -0.245 0.000 3.160 246 V HA 0.857 4.977 4.120 -0.000 0.000 0.310 246 V C -0.972 175.001 176.094 -0.203 0.000 1.181 246 V CA -1.289 60.916 62.300 -0.159 0.000 1.047 246 V CB 1.851 33.606 31.823 -0.112 0.000 1.068 246 V HN 0.786 nan 8.190 nan 0.000 0.441 247 A N 1.956 124.690 122.820 -0.145 0.000 2.340 247 A HA 0.947 5.266 4.320 -0.000 0.000 0.331 247 A C -0.689 176.825 177.584 -0.117 0.000 1.140 247 A CA -0.779 51.182 52.037 -0.127 0.000 0.801 247 A CB 1.028 19.977 19.000 -0.084 0.000 1.234 247 A HN 0.954 nan 8.150 nan 0.000 0.469 248 I N 1.727 122.239 120.570 -0.096 0.000 2.468 248 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 248 I C 0.774 176.896 176.117 0.008 0.000 1.038 248 I CA -0.593 60.679 61.300 -0.046 0.000 1.083 248 I CB 1.577 39.533 38.000 -0.073 0.000 1.223 248 I HN 0.872 nan 8.210 nan 0.000 0.443 249 R N 6.523 127.038 120.500 0.026 0.000 2.438 249 R HA 0.758 5.098 4.340 -0.000 0.000 0.287 249 R C -0.792 175.523 176.300 0.026 0.000 1.077 249 R CA 0.117 56.231 56.100 0.024 0.000 1.034 249 R CB 0.208 30.520 30.300 0.020 0.000 0.993 249 R HN 0.664 nan 8.270 nan 0.000 0.459 250 I N 2.200 122.763 120.570 -0.012 0.000 2.509 250 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 250 I C 0.059 176.142 176.117 -0.057 0.000 1.020 250 I CA -0.579 60.651 61.300 -0.116 0.000 1.088 250 I CB 2.051 39.979 38.000 -0.121 0.000 1.267 250 I HN 0.567 nan 8.210 nan 0.000 0.430 251 I N 2.451 122.997 120.570 -0.041 0.000 4.300 251 I HA 0.309 4.479 4.170 -0.000 0.000 0.234 251 I C 0.669 176.810 176.117 0.040 0.000 1.037 251 I CA 0.700 62.032 61.300 0.054 0.000 1.620 251 I CB 0.152 38.249 38.000 0.162 0.000 1.514 251 I HN 0.848 nan 8.210 nan 0.000 0.462 252 S N -1.217 114.515 115.700 0.054 0.000 2.615 252 S HA 0.289 4.759 4.470 -0.000 0.000 0.272 252 S C -1.200 173.394 174.600 -0.010 0.000 1.112 252 S CA -1.150 57.058 58.200 0.012 0.000 0.985 252 S CB 0.274 63.492 63.200 0.030 0.000 1.205 252 S HN 0.173 nan 8.310 nan 0.000 0.469 269 N N 0.639 119.362 118.700 0.039 0.000 2.290 269 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 269 N C 0.852 176.346 175.510 -0.026 0.000 1.016 269 N CA 0.760 53.813 53.050 0.005 0.000 0.871 269 N CB 0.414 38.899 38.487 -0.004 0.000 0.987 269 N HN 0.087 nan 8.380 nan 0.000 0.431 270 V N 1.702 121.597 119.914 -0.033 0.000 2.085 270 V HA 0.086 4.206 4.120 -0.000 0.000 0.282 270 V C 1.059 177.048 176.094 -0.175 0.000 1.787 270 V CA 0.551 62.791 62.300 -0.099 0.000 1.715 270 V CB -0.499 31.265 31.823 -0.098 0.000 1.501 270 V HN 0.346 nan 8.190 nan 0.000 0.506 271 E N 0.346 120.465 120.200 -0.136 0.000 2.583 271 E HA -0.011 4.339 4.350 -0.000 0.000 0.204 271 E C 1.681 178.149 176.600 -0.219 0.000 0.860 271 E CA 0.818 57.124 56.400 -0.157 0.000 1.473 271 E CB 0.878 30.607 29.700 0.047 0.000 1.469 271 E HN 0.561 nan 8.360 nan 0.000 0.788 272 T N 1.141 115.612 114.554 -0.138 0.000 3.088 272 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 272 T C 1.463 176.072 174.700 -0.152 0.000 1.122 272 T CA 0.658 62.677 62.100 -0.134 0.000 1.095 272 T CB 0.202 69.023 68.868 -0.078 0.000 0.930 272 T HN 0.171 nan 8.240 nan 0.000 0.508 273 E N 0.885 120.990 120.200 -0.158 0.000 2.204 273 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 273 E C 1.635 178.126 176.600 -0.182 0.000 0.990 273 E CA 0.728 57.037 56.400 -0.151 0.000 0.821 273 E CB 0.007 29.626 29.700 -0.136 0.000 0.750 273 E HN 0.323 nan 8.360 nan 0.000 0.477 274 I N 1.395 121.802 120.570 -0.272 0.000 2.286 274 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 274 I C 2.231 178.192 176.117 -0.260 0.000 1.104 274 I CA 0.961 62.062 61.300 -0.331 0.000 1.397 274 I CB -1.197 36.392 38.000 -0.684 0.000 1.072 274 I HN 0.132 nan 8.210 nan 0.000 0.417 275 E N 1.098 121.147 120.200 -0.251 0.000 2.097 275 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 275 E C 2.331 178.865 176.600 -0.109 0.000 1.000 275 E CA 1.318 57.621 56.400 -0.161 0.000 0.804 275 E CB -0.281 29.342 29.700 -0.129 0.000 0.740 275 E HN 0.507 nan 8.360 nan 0.000 0.454 276 I N 0.734 121.237 120.570 -0.112 0.000 2.361 276 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 276 I C 2.398 178.463 176.117 -0.087 0.000 1.133 276 I CA 0.772 62.015 61.300 -0.095 0.000 1.413 276 I CB -0.229 37.708 38.000 -0.105 0.000 1.073 276 I HN 0.022 nan 8.210 nan 0.000 0.424 277 L N 0.408 121.577 121.223 -0.089 0.000 2.156 277 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 277 L C 2.538 179.402 176.870 -0.010 0.000 1.095 277 L CA 1.073 55.881 54.840 -0.053 0.000 0.770 277 L CB -0.452 41.596 42.059 -0.018 0.000 0.914 277 L HN 0.186 nan 8.230 nan 0.000 0.439 278 K N 0.130 120.513 120.400 -0.029 0.000 2.217 278 K HA -0.112 4.207 4.320 -0.000 0.000 0.202 278 K C 2.006 178.611 176.600 0.008 0.000 1.051 278 K CA 0.669 56.954 56.287 -0.004 0.000 0.952 278 K CB 0.266 32.752 32.500 -0.024 0.000 0.736 278 K HN 0.089 nan 8.250 nan 0.000 0.453 279 K N 0.811 121.208 120.400 -0.005 0.000 2.148 279 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 279 K C 0.667 177.300 176.600 0.056 0.000 1.050 279 K CA 0.473 56.768 56.287 0.013 0.000 0.942 279 K CB -0.285 32.210 32.500 -0.008 0.000 0.724 279 K HN 0.206 nan 8.250 nan 0.000 0.446 280 L N 2.641 123.905 121.223 0.068 0.000 2.584 280 L HA -0.067 4.272 4.340 -0.000 0.000 0.272 280 L C 0.272 177.232 176.870 0.149 0.000 1.195 280 L CA 0.022 54.965 54.840 0.171 0.000 0.920 280 L CB -0.238 41.903 42.059 0.138 0.000 1.173 280 L HN 0.031 nan 8.230 nan 0.000 0.489 281 N N 2.941 121.743 118.700 0.171 0.000 2.609 281 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 281 N C -1.368 174.044 175.510 -0.163 0.000 1.106 281 N CA -0.358 52.705 53.050 0.023 0.000 0.823 281 N CB 0.513 39.020 38.487 0.032 0.000 1.263 281 N HN 0.484 nan 8.380 nan 0.000 0.533 282 H N 3.612 122.489 119.070 -0.322 0.000 2.947 282 H HA 0.343 4.899 4.556 -0.000 0.000 0.354 282 H C -2.258 172.956 175.328 -0.190 0.000 1.085 282 H CA -1.444 54.342 56.048 -0.436 0.000 1.253 282 H CB 2.753 31.991 29.762 -0.873 0.000 1.757 282 H HN 0.286 nan 8.280 nan 0.000 0.523 283 P HA -0.061 nan 4.420 nan 0.000 0.222 283 P C 0.751 178.142 177.300 0.152 0.000 1.147 283 P CA 0.738 63.832 63.100 -0.011 0.000 0.790 283 P CB 0.163 31.806 31.700 -0.094 0.000 0.780 284 C N -0.021 119.513 119.300 0.390 0.000 2.614 284 C HA 0.409 4.868 4.460 -0.000 0.000 0.299 284 C C 1.025 176.073 174.990 0.098 0.000 1.293 284 C CA -0.279 58.866 59.018 0.212 0.000 1.713 284 C CB -1.784 26.059 27.740 0.172 0.000 1.890 284 C HN 0.128 nan 8.230 nan 0.000 0.602 285 I N 0.734 121.377 120.570 0.122 0.000 2.569 285 I HA 0.333 4.502 4.170 -0.000 0.000 0.290 285 I C -0.334 175.855 176.117 0.120 0.000 1.088 285 I CA -0.533 60.842 61.300 0.126 0.000 1.047 285 I CB 1.454 39.528 38.000 0.123 0.000 1.237 285 I HN -0.107 nan 8.210 nan 0.000 0.421 286 I N 6.526 127.168 120.570 0.120 0.000 2.741 286 I HA -0.021 4.149 4.170 -0.000 0.000 0.288 286 I C 0.395 176.578 176.117 0.109 0.000 1.192 286 I CA 0.272 61.619 61.300 0.078 0.000 1.426 286 I CB 0.049 38.061 38.000 0.020 0.000 1.367 286 I HN 0.376 nan 8.210 nan 0.000 0.563 287 K N 7.482 127.926 120.400 0.073 0.000 2.249 287 K HA 0.377 4.697 4.320 -0.000 0.000 0.280 287 K C -0.099 176.542 176.600 0.069 0.000 1.033 287 K CA -0.530 55.800 56.287 0.072 0.000 0.946 287 K CB 1.201 33.731 32.500 0.051 0.000 1.005 287 K HN 0.441 nan 8.250 nan 0.000 0.469 288 I N 3.693 124.308 120.570 0.075 0.000 2.243 288 I HA 0.022 4.192 4.170 -0.000 0.000 0.297 288 I C 1.648 177.804 176.117 0.065 0.000 1.161 288 I CA 0.001 61.343 61.300 0.069 0.000 1.298 288 I CB 0.264 38.303 38.000 0.065 0.000 1.475 288 I HN 0.494 nan 8.210 nan 0.000 0.561 289 K N 3.253 123.693 120.400 0.067 0.000 2.147 289 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 289 K C 0.638 177.295 176.600 0.095 0.000 1.049 289 K CA 1.086 57.420 56.287 0.079 0.000 0.936 289 K CB 0.219 32.772 32.500 0.087 0.000 0.722 289 K HN 0.529 nan 8.250 nan 0.000 0.446 290 N N -1.693 117.063 118.700 0.093 0.000 3.043 290 N HA 0.131 4.871 4.740 -0.000 0.000 0.243 290 N C -2.215 173.342 175.510 0.078 0.000 1.347 290 N CA -0.613 52.473 53.050 0.060 0.000 0.896 290 N CB 1.023 39.588 38.487 0.131 0.000 1.501 290 N HN -0.080 nan 8.380 nan 0.000 0.504 291 F N 1.989 121.777 119.950 -0.269 0.000 2.569 291 F HA 0.722 5.249 4.527 -0.000 0.000 0.312 291 F C -1.821 173.738 175.800 -0.400 0.000 1.109 291 F CA -0.658 57.237 58.000 -0.176 0.000 0.919 291 F CB 0.956 39.912 39.000 -0.073 0.000 1.211 291 F HN 0.342 nan 8.300 nan 0.000 0.446 292 F N 4.699 124.233 119.950 -0.694 0.000 2.539 292 F HA 0.276 4.802 4.527 -0.000 0.000 0.328 292 F C -0.643 174.784 175.800 -0.622 0.000 1.148 292 F CA -0.831 56.865 58.000 -0.506 0.000 0.940 292 F CB 1.427 40.351 39.000 -0.127 0.000 1.194 292 F HN 0.352 nan 8.300 nan 0.000 0.438 293 D N 2.886 123.071 120.400 -0.358 0.000 2.427 293 D HA 0.570 5.210 4.640 -0.000 0.000 0.226 293 D C -0.012 176.309 176.300 0.036 0.000 1.076 293 D CA 0.112 54.053 54.000 -0.099 0.000 0.849 293 D CB 1.755 42.636 40.800 0.134 0.000 1.052 293 D HN 0.628 nan 8.370 nan 0.000 0.515 294 A N 3.794 126.660 122.820 0.077 0.000 1.964 294 A HA 0.231 4.551 4.320 -0.000 0.000 0.198 294 A C 1.273 178.871 177.584 0.023 0.000 1.599 294 A CA 0.641 52.728 52.037 0.084 0.000 0.968 294 A CB 0.291 19.375 19.000 0.140 0.000 1.029 294 A HN 0.531 nan 8.150 nan 0.000 0.508 295 E N -2.790 117.408 120.200 -0.004 0.000 2.267 295 E HA 0.017 4.367 4.350 -0.000 0.000 0.186 295 E C -0.444 176.059 176.600 -0.162 0.000 0.954 295 E CA 0.614 56.973 56.400 -0.068 0.000 1.414 295 E CB 0.081 29.786 29.700 0.010 0.000 2.698 295 E HN 0.166 nan 8.360 nan 0.000 0.927 296 D N -0.556 119.721 120.400 -0.205 0.000 2.486 296 D HA 0.128 4.767 4.640 -0.000 0.000 0.243 296 D C -0.909 175.191 176.300 -0.333 0.000 1.146 296 D CA 0.130 53.940 54.000 -0.316 0.000 0.821 296 D CB 0.750 41.332 40.800 -0.364 0.000 1.201 296 D HN 0.025 nan 8.370 nan 0.000 0.525 297 Y N 0.038 120.197 120.300 -0.235 0.000 2.656 297 Y HA -0.269 4.281 4.550 -0.000 0.000 0.032 297 Y C -1.177 174.516 175.900 -0.346 0.000 1.862 297 Y CA -0.407 57.605 58.100 -0.148 0.000 1.309 297 Y CB -2.033 36.451 38.460 0.040 0.000 1.965 297 Y HN -0.010 nan 8.280 nan 0.000 0.275 298 Y N 3.784 124.155 120.300 0.119 0.000 2.376 298 Y HA 0.630 5.180 4.550 -0.000 0.000 0.326 298 Y C 0.262 176.249 175.900 0.145 0.000 0.970 298 Y CA -0.983 57.190 58.100 0.123 0.000 1.248 298 Y CB 1.006 39.534 38.460 0.114 0.000 1.117 298 Y HN 0.363 nan 8.280 nan 0.000 0.476 299 I N 4.469 125.199 120.570 0.267 0.000 2.306 299 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 299 I C -0.508 175.691 176.117 0.137 0.000 1.036 299 I CA -0.869 60.584 61.300 0.256 0.000 1.221 299 I CB 0.759 38.888 38.000 0.216 0.000 1.385 299 I HN 0.241 nan 8.210 nan 0.000 0.472 300 V N 7.788 127.768 119.914 0.110 0.000 2.470 300 V HA 0.290 4.409 4.120 -0.000 0.000 0.276 300 V C 0.338 176.441 176.094 0.015 0.000 1.040 300 V CA -0.040 62.254 62.300 -0.010 0.000 1.008 300 V CB 0.787 32.560 31.823 -0.083 0.000 0.990 300 V HN 0.513 nan 8.190 nan 0.000 0.477 301 L N 2.908 124.121 121.223 -0.017 0.000 2.256 301 L HA 0.504 4.844 4.340 -0.000 0.000 0.261 301 L C 1.342 178.202 176.870 -0.016 0.000 1.022 301 L CA -0.537 54.302 54.840 -0.002 0.000 0.828 301 L CB 1.550 43.603 42.059 -0.010 0.000 1.374 301 L HN 0.496 nan 8.230 nan 0.000 0.436 302 E N 0.401 120.599 120.200 -0.004 0.000 2.107 302 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 302 E C -0.154 176.435 176.600 -0.019 0.000 0.982 302 E CA 0.311 56.710 56.400 -0.000 0.000 0.809 302 E CB 0.362 30.069 29.700 0.012 0.000 0.756 302 E HN 0.391 nan 8.360 nan 0.000 0.459 303 L N 1.192 122.395 121.223 -0.033 0.000 2.706 303 L HA -0.159 4.181 4.340 -0.000 0.000 0.666 303 L C -1.353 175.499 176.870 -0.029 0.000 1.021 303 L CA 0.425 55.238 54.840 -0.045 0.000 1.360 303 L CB -0.750 41.264 42.059 -0.074 0.000 1.957 303 L HN 0.137 nan 8.230 nan 0.000 0.920 304 M N 3.719 123.304 119.600 -0.026 0.000 2.146 304 M HA 0.214 4.694 4.480 -0.000 0.000 0.357 304 M C 1.444 177.736 176.300 -0.013 0.000 1.261 304 M CA 0.153 55.442 55.300 -0.018 0.000 1.106 304 M CB 1.021 33.608 32.600 -0.023 0.000 1.612 304 M HN 0.498 nan 8.290 nan 0.000 0.470 305 E N 2.561 122.759 120.200 -0.004 0.000 2.072 305 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 305 E C 1.691 178.296 176.600 0.008 0.000 0.982 305 E CA 1.463 57.866 56.400 0.005 0.000 0.803 305 E CB -0.079 29.629 29.700 0.014 0.000 0.755 305 E HN 0.978 nan 8.360 nan 0.000 0.453 306 G N -0.591 108.212 108.800 0.004 0.000 2.708 306 G HA2 0.188 4.147 3.960 -0.000 0.000 0.210 306 G HA3 0.188 4.147 3.960 -0.000 0.000 0.210 306 G C 0.838 175.742 174.900 0.007 0.000 1.141 306 G CA 0.511 45.615 45.100 0.007 0.000 0.788 306 G HN 0.592 nan 8.290 nan 0.000 0.531 307 G N -0.099 108.704 108.800 0.006 0.000 2.601 307 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.252 307 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.252 307 G C -0.233 174.676 174.900 0.015 0.000 1.294 307 G CA -0.121 44.989 45.100 0.016 0.000 0.912 307 G HN 0.521 nan 8.290 nan 0.000 0.574 308 E N 0.064 120.294 120.200 0.050 0.000 2.301 308 E HA 0.355 4.704 4.350 -0.000 0.000 0.275 308 E C 1.408 178.054 176.600 0.077 0.000 1.030 308 E CA -0.670 55.772 56.400 0.070 0.000 0.852 308 E CB 1.419 31.201 29.700 0.137 0.000 1.060 308 E HN 0.432 nan 8.360 nan 0.000 0.401 309 L N 4.047 125.300 121.223 0.050 0.000 2.265 309 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 309 L C 1.614 178.559 176.870 0.126 0.000 1.117 309 L CA 1.522 56.395 54.840 0.055 0.000 0.782 309 L CB -0.471 41.602 42.059 0.022 0.000 0.914 309 L HN 0.698 nan 8.230 nan 0.000 0.441 310 F N 1.641 121.602 119.950 0.018 0.000 2.102 310 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 310 F C 2.175 178.000 175.800 0.042 0.000 1.105 310 F CA 2.038 60.060 58.000 0.038 0.000 1.239 310 F CB -0.350 38.669 39.000 0.032 0.000 0.991 310 F HN 0.211 nan 8.300 nan 0.000 0.474 311 D N 0.159 120.536 120.400 -0.038 0.000 2.263 311 D HA -0.177 4.462 4.640 -0.000 0.000 0.208 311 D C 1.944 178.167 176.300 -0.129 0.000 0.971 311 D CA 1.014 54.931 54.000 -0.138 0.000 0.867 311 D CB -0.245 40.569 40.800 0.023 0.000 0.929 311 D HN 0.282 nan 8.370 nan 0.000 0.492 312 K N 0.471 120.836 120.400 -0.059 0.000 2.296 312 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 312 K C 1.721 178.295 176.600 -0.044 0.000 1.048 312 K CA 0.321 56.600 56.287 -0.012 0.000 0.966 312 K CB 0.389 32.934 32.500 0.074 0.000 0.754 312 K HN 0.110 nan 8.250 nan 0.000 0.466 313 V N -2.735 117.118 119.914 -0.102 0.000 3.528 313 V HA 0.274 4.394 4.120 -0.000 0.000 0.294 313 V C 0.730 176.718 176.094 -0.177 0.000 1.404 313 V CA -0.645 61.595 62.300 -0.100 0.000 1.065 313 V CB 0.229 32.032 31.823 -0.034 0.000 0.904 313 V HN -0.115 nan 8.190 nan 0.000 0.435 314 V N 2.772 122.488 119.914 -0.331 0.000 2.843 314 V HA 0.537 4.656 4.120 -0.000 0.000 0.305 314 V C 1.441 177.435 176.094 -0.168 0.000 1.065 314 V CA 1.648 63.727 62.300 -0.367 0.000 1.116 314 V CB 0.562 32.034 31.823 -0.586 0.000 0.968 314 V HN 1.236 nan 8.190 nan 0.000 0.487 315 G N 5.135 113.872 108.800 -0.104 0.000 2.171 315 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.238 315 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.238 315 G C 0.323 175.204 174.900 -0.032 0.000 1.039 315 G CA 0.321 45.390 45.100 -0.051 0.000 0.759 315 G HN 1.256 nan 8.290 nan 0.000 0.501 316 N N -1.435 117.254 118.700 -0.018 0.000 2.713 316 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 316 N C 0.777 176.278 175.510 -0.015 0.000 1.117 316 N CA 2.130 55.184 53.050 0.007 0.000 0.770 316 N CB -0.808 37.688 38.487 0.015 0.000 1.137 316 N HN 1.212 nan 8.380 nan 0.000 0.566 317 K N 0.575 120.952 120.400 -0.037 0.000 2.118 317 K HA 0.448 4.768 4.320 -0.000 0.000 0.267 317 K C 0.580 177.144 176.600 -0.060 0.000 0.991 317 K CA -0.802 55.455 56.287 -0.049 0.000 0.916 317 K CB 1.795 34.266 32.500 -0.048 0.000 1.041 317 K HN 0.128 nan 8.250 nan 0.000 0.455 318 R N 2.957 123.409 120.500 -0.079 0.000 2.758 318 R HA 0.424 4.764 4.340 -0.000 0.000 0.265 318 R C -0.818 175.433 176.300 -0.082 0.000 1.016 318 R CA -0.842 55.196 56.100 -0.102 0.000 1.040 318 R CB 0.581 30.780 30.300 -0.167 0.000 1.152 318 R HN 0.618 nan 8.270 nan 0.000 0.503 319 L N 1.252 122.428 121.223 -0.079 0.000 2.379 319 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 319 L C 0.849 177.669 176.870 -0.084 0.000 1.084 319 L CA -0.766 54.036 54.840 -0.064 0.000 0.802 319 L CB 1.006 43.040 42.059 -0.042 0.000 1.175 319 L HN 0.586 nan 8.230 nan 0.000 0.448 320 K N 1.610 121.962 120.400 -0.080 0.000 2.530 320 K HA -0.131 4.188 4.320 -0.000 0.000 0.280 320 K C 1.016 177.577 176.600 -0.064 0.000 1.004 320 K CA 0.420 56.663 56.287 -0.074 0.000 1.071 320 K CB 0.497 32.950 32.500 -0.078 0.000 0.876 320 K HN 0.616 nan 8.250 nan 0.000 0.487 321 E N 3.034 123.218 120.200 -0.026 0.000 2.118 321 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 321 E C 1.594 178.227 176.600 0.055 0.000 0.992 321 E CA 1.354 57.792 56.400 0.063 0.000 0.804 321 E CB 0.053 29.819 29.700 0.109 0.000 0.741 321 E HN 0.752 nan 8.360 nan 0.000 0.458 322 A N 0.285 123.086 122.820 -0.031 0.000 1.908 322 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 322 A C 2.364 179.858 177.584 -0.151 0.000 1.181 322 A CA 2.130 54.108 52.037 -0.097 0.000 0.627 322 A CB -0.946 18.002 19.000 -0.087 0.000 0.818 322 A HN 0.332 nan 8.150 nan 0.000 0.445 323 T N -0.691 113.751 114.554 -0.187 0.000 2.737 323 T HA -0.185 4.164 4.350 -0.000 0.000 0.265 323 T C 1.923 176.354 174.700 -0.447 0.000 1.038 323 T CA 1.458 63.327 62.100 -0.385 0.000 1.144 323 T CB -0.798 67.819 68.868 -0.418 0.000 0.866 323 T HN 0.572 nan 8.240 nan 0.000 0.434 324 C N 1.391 120.585 119.300 -0.177 0.000 2.393 324 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 324 C C 2.775 177.872 174.990 0.179 0.000 1.215 324 C CA 0.748 59.796 59.018 0.049 0.000 1.743 324 C CB -0.834 27.011 27.740 0.175 0.000 2.044 324 C HN 0.575 nan 8.230 nan 0.000 0.464 325 K N 0.220 120.647 120.400 0.044 0.000 2.044 325 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 325 K C 2.108 178.681 176.600 -0.046 0.000 1.049 325 K CA 1.282 57.422 56.287 -0.245 0.000 0.927 325 K CB -0.438 31.627 32.500 -0.724 0.000 0.713 325 K HN 0.415 nan 8.250 nan 0.000 0.443 326 L N 0.708 121.885 121.223 -0.078 0.000 2.012 326 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 326 L C 1.998 179.012 176.870 0.240 0.000 1.073 326 L CA 1.904 56.758 54.840 0.023 0.000 0.748 326 L CB -0.762 41.288 42.059 -0.016 0.000 0.891 326 L HN 0.411 nan 8.230 nan 0.000 0.431 327 Y N -1.952 118.423 120.300 0.124 0.000 2.200 327 Y HA -0.314 4.236 4.550 -0.000 0.000 0.290 327 Y C 2.527 178.515 175.900 0.145 0.000 1.137 327 Y CA 0.786 58.964 58.100 0.130 0.000 1.163 327 Y CB -0.310 38.231 38.460 0.135 0.000 0.988 327 Y HN 0.126 nan 8.280 nan 0.000 0.518 328 F N -0.130 119.968 119.950 0.247 0.000 2.186 328 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 328 F C 2.395 178.276 175.800 0.135 0.000 1.090 328 F CA 0.910 59.027 58.000 0.194 0.000 1.307 328 F CB -0.704 38.464 39.000 0.280 0.000 1.019 328 F HN 0.047 nan 8.300 nan 0.000 0.489 329 Y N 1.213 121.531 120.300 0.030 0.000 2.070 329 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 329 Y C 2.510 178.248 175.900 -0.271 0.000 1.148 329 Y CA 2.364 60.376 58.100 -0.147 0.000 1.125 329 Y CB -0.841 37.488 38.460 -0.218 0.000 0.975 329 Y HN 0.153 nan 8.280 nan 0.000 0.492 330 Q N -0.375 119.327 119.800 -0.163 0.000 2.077 330 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 330 Q C 2.413 178.271 176.000 -0.236 0.000 0.989 330 Q CA 2.306 57.978 55.803 -0.218 0.000 0.853 330 Q CB -0.352 28.399 28.738 0.022 0.000 0.907 330 Q HN 0.574 nan 8.270 nan 0.000 0.418 331 M N 0.290 119.755 119.600 -0.224 0.000 2.082 331 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 331 M C 2.210 178.269 176.300 -0.401 0.000 1.069 331 M CA 1.548 56.671 55.300 -0.296 0.000 1.102 331 M CB -0.328 32.072 32.600 -0.332 0.000 1.336 331 M HN 0.224 nan 8.290 nan 0.000 0.404 332 L N -0.143 120.759 121.223 -0.534 0.000 1.989 332 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 332 L C 2.386 179.042 176.870 -0.357 0.000 1.071 332 L CA 1.321 55.892 54.840 -0.449 0.000 0.749 332 L CB -0.655 41.163 42.059 -0.403 0.000 0.890 332 L HN 0.369 nan 8.230 nan 0.000 0.431 333 L N -0.669 120.306 121.223 -0.413 0.000 1.990 333 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 333 L C 2.900 179.575 176.870 -0.324 0.000 1.072 333 L CA 1.553 56.211 54.840 -0.302 0.000 0.755 333 L CB -0.971 40.930 42.059 -0.265 0.000 0.889 333 L HN 0.311 nan 8.230 nan 0.000 0.432 334 A N -0.107 122.461 122.820 -0.419 0.000 1.865 334 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 334 A C 2.324 179.726 177.584 -0.304 0.000 1.191 334 A CA 2.186 53.912 52.037 -0.519 0.000 0.623 334 A CB -1.009 17.808 19.000 -0.305 0.000 0.826 334 A HN 0.214 nan 8.150 nan 0.000 0.444 335 V N -0.005 119.736 119.914 -0.288 0.000 2.287 335 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 335 V C 2.761 178.546 176.094 -0.516 0.000 1.053 335 V CA 2.482 64.563 62.300 -0.364 0.000 1.027 335 V CB -0.926 30.679 31.823 -0.363 0.000 0.646 335 V HN 0.789 nan 8.190 nan 0.000 0.447 336 Q N -0.851 118.745 119.800 -0.339 0.000 2.061 336 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 336 Q C 2.225 178.176 176.000 -0.081 0.000 0.984 336 Q CA 2.524 58.214 55.803 -0.188 0.000 0.846 336 Q CB -0.407 28.277 28.738 -0.090 0.000 0.902 336 Q HN 0.767 nan 8.270 nan 0.000 0.421 337 Y N 0.603 120.782 120.300 -0.201 0.000 2.128 337 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 337 Y C 1.791 177.621 175.900 -0.117 0.000 1.154 337 Y CA 1.861 59.885 58.100 -0.127 0.000 1.149 337 Y CB -0.299 38.054 38.460 -0.178 0.000 0.976 337 Y HN 0.132 nan 8.280 nan 0.000 0.505 338 L N -0.492 120.694 121.223 -0.061 0.000 2.013 338 L HA -0.357 3.983 4.340 -0.000 0.000 0.212 338 L C 2.502 179.327 176.870 -0.075 0.000 1.073 338 L CA 2.079 56.842 54.840 -0.129 0.000 0.753 338 L CB -0.879 41.136 42.059 -0.074 0.000 0.890 338 L HN 0.439 nan 8.230 nan 0.000 0.432 339 H N -0.290 118.717 119.070 -0.104 0.000 2.290 339 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 339 H C 2.022 177.273 175.328 -0.129 0.000 1.087 339 H CA 1.405 57.400 56.048 -0.088 0.000 1.291 339 H CB 0.062 29.798 29.762 -0.042 0.000 1.369 339 H HN 0.494 nan 8.280 nan 0.000 0.492 340 E N 0.624 120.809 120.200 -0.024 0.000 2.511 340 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 340 E C 0.438 176.920 176.600 -0.196 0.000 1.066 340 E CA 0.368 56.710 56.400 -0.096 0.000 0.871 340 E CB 0.030 29.684 29.700 -0.077 0.000 0.863 340 E HN 0.446 nan 8.360 nan 0.000 0.520 341 N N 0.810 119.345 118.700 -0.276 0.000 2.380 341 N HA 0.084 4.824 4.740 -0.000 0.000 0.255 341 N C 0.416 175.808 175.510 -0.197 0.000 1.158 341 N CA 0.535 53.409 53.050 -0.294 0.000 0.878 341 N CB 1.205 39.410 38.487 -0.470 0.000 1.138 341 N HN 0.381 nan 8.380 nan 0.000 0.509 342 G N 1.249 109.967 108.800 -0.137 0.000 2.203 342 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 342 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 342 G C 0.029 174.860 174.900 -0.115 0.000 1.012 342 G CA 0.182 45.214 45.100 -0.113 0.000 0.749 342 G HN 0.393 nan 8.290 nan 0.000 0.512 343 I N 0.398 120.907 120.570 -0.103 0.000 2.389 343 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 343 I C 0.303 176.447 176.117 0.046 0.000 0.999 343 I CA -0.977 60.264 61.300 -0.098 0.000 1.129 343 I CB 1.570 39.435 38.000 -0.224 0.000 1.288 343 I HN -0.046 nan 8.210 nan 0.000 0.444 344 I N 5.664 126.260 120.570 0.044 0.000 2.321 344 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 344 I C 1.386 177.622 176.117 0.198 0.000 0.998 344 I CA -0.379 61.016 61.300 0.159 0.000 1.227 344 I CB 1.101 39.146 38.000 0.075 0.000 1.368 344 I HN 0.674 nan 8.210 nan 0.000 0.466 345 H N 6.919 126.113 119.070 0.206 0.000 2.353 345 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 345 H C 1.838 177.283 175.328 0.195 0.000 1.090 345 H CA 1.905 58.084 56.048 0.219 0.000 1.327 345 H CB 0.397 30.279 29.762 0.200 0.000 1.383 345 H HN 0.675 nan 8.280 nan 0.000 0.508 346 R N 0.519 121.256 120.500 0.396 0.000 3.902 346 R HA -0.214 4.126 4.340 -0.000 0.000 0.445 346 R C -0.856 175.619 176.300 0.291 0.000 0.709 346 R CA 1.794 58.087 56.100 0.322 0.000 1.607 346 R CB -1.798 28.705 30.300 0.338 0.000 2.233 346 R HN 0.520 nan 8.270 nan 0.000 0.430 347 D N 0.616 121.253 120.400 0.396 0.000 2.364 347 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 347 D C -1.615 174.758 176.300 0.121 0.000 1.282 347 D CA -0.454 53.694 54.000 0.247 0.000 0.927 347 D CB 0.459 41.366 40.800 0.178 0.000 1.267 347 D HN 0.061 nan 8.370 nan 0.000 0.531 348 L N 3.848 125.009 121.223 -0.104 0.000 2.305 348 L HA 0.593 4.932 4.340 -0.000 0.000 0.284 348 L C -0.487 176.115 176.870 -0.447 0.000 1.013 348 L CA -0.188 54.420 54.840 -0.387 0.000 0.819 348 L CB 0.848 42.714 42.059 -0.321 0.000 1.227 348 L HN 0.436 nan 8.230 nan 0.000 0.417 349 K N 3.419 123.542 120.400 -0.462 0.000 2.555 349 K HA 0.595 4.915 4.320 -0.000 0.000 0.279 349 K C -2.697 173.764 176.600 -0.232 0.000 0.986 349 K CA -1.689 54.250 56.287 -0.581 0.000 0.880 349 K CB 1.168 33.034 32.500 -1.057 0.000 1.474 349 K HN -0.005 nan 8.250 nan 0.000 0.433 350 P HA -0.306 nan 4.420 nan 0.000 0.220 350 P C 0.761 178.114 177.300 0.088 0.000 1.155 350 P CA 1.804 64.965 63.100 0.101 0.000 0.880 350 P CB 0.066 31.946 31.700 0.300 0.000 0.790 351 E N -1.200 119.003 120.200 0.005 0.000 2.435 351 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 351 E C 1.066 177.624 176.600 -0.070 0.000 1.029 351 E CA 0.736 57.114 56.400 -0.036 0.000 0.865 351 E CB -1.138 28.442 29.700 -0.200 0.000 0.833 351 E HN 0.427 nan 8.360 nan 0.000 0.510 352 N N 0.506 119.144 118.700 -0.104 0.000 2.422 352 N HA 0.039 4.778 4.740 -0.000 0.000 0.181 352 N C -0.321 175.130 175.510 -0.098 0.000 1.080 352 N CA -0.045 52.940 53.050 -0.108 0.000 0.893 352 N CB 0.800 39.201 38.487 -0.142 0.000 0.973 352 N HN -0.092 nan 8.380 nan 0.000 0.456 353 V N 2.626 122.491 119.914 -0.081 0.000 2.364 353 V HA 0.274 4.393 4.120 -0.000 0.000 0.272 353 V C -0.096 175.959 176.094 -0.066 0.000 1.036 353 V CA -0.328 61.927 62.300 -0.076 0.000 0.880 353 V CB 1.092 32.876 31.823 -0.064 0.000 0.991 353 V HN 0.135 nan 8.190 nan 0.000 0.460 354 L N 5.904 127.083 121.223 -0.074 0.000 2.331 354 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 354 L C -0.537 176.272 176.870 -0.102 0.000 1.022 354 L CA -0.685 54.115 54.840 -0.068 0.000 0.812 354 L CB 1.802 43.831 42.059 -0.049 0.000 1.257 354 L HN 0.417 nan 8.230 nan 0.000 0.435 355 L N 0.831 121.995 121.223 -0.098 0.000 2.317 355 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 355 L C 1.176 178.014 176.870 -0.054 0.000 1.024 355 L CA -0.448 54.317 54.840 -0.124 0.000 0.810 355 L CB 1.795 43.772 42.059 -0.137 0.000 1.240 355 L HN 0.764 nan 8.230 nan 0.000 0.427 356 S N 0.436 116.114 115.700 -0.037 0.000 2.423 356 S HA -0.042 4.427 4.470 -0.000 0.000 0.231 356 S C 0.797 175.401 174.600 0.007 0.000 1.014 356 S CA 0.587 58.784 58.200 -0.006 0.000 0.965 356 S CB -0.152 63.053 63.200 0.008 0.000 0.785 356 S HN 0.798 nan 8.310 nan 0.000 0.495 357 S N -0.957 114.751 115.700 0.014 0.000 2.705 357 S HA 0.539 5.009 4.470 -0.000 0.000 0.280 357 S C 0.082 174.701 174.600 0.032 0.000 1.174 357 S CA -0.731 57.484 58.200 0.025 0.000 0.823 357 S CB 1.129 64.347 63.200 0.031 0.000 1.162 357 S HN -0.061 nan 8.310 nan 0.000 0.487 358 Q N 0.761 120.581 119.800 0.035 0.000 2.167 358 Q HA 0.188 4.528 4.340 -0.000 0.000 0.202 358 Q C 0.031 176.063 176.000 0.053 0.000 0.970 358 Q CA 1.361 57.187 55.803 0.039 0.000 0.855 358 Q CB -0.425 28.333 28.738 0.032 0.000 0.911 358 Q HN 0.755 nan 8.270 nan 0.000 0.438 359 E N 0.168 120.401 120.200 0.055 0.000 2.413 359 E HA -0.090 4.260 4.350 -0.000 0.000 0.263 359 E C 0.450 177.113 176.600 0.104 0.000 1.015 359 E CA -0.044 56.395 56.400 0.065 0.000 0.916 359 E CB 0.545 30.278 29.700 0.056 0.000 0.947 359 E HN 0.243 nan 8.360 nan 0.000 0.440 360 E N 1.757 122.016 120.200 0.097 0.000 2.072 360 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 360 E C -0.248 176.455 176.600 0.171 0.000 0.985 360 E CA 0.731 57.209 56.400 0.131 0.000 0.801 360 E CB 0.309 30.038 29.700 0.048 0.000 0.750 360 E HN 0.391 nan 8.360 nan 0.000 0.452 361 D N 0.682 121.151 120.400 0.115 0.000 2.393 361 D HA 0.113 4.753 4.640 -0.000 0.000 0.232 361 D C -0.404 175.992 176.300 0.160 0.000 1.192 361 D CA 0.105 54.184 54.000 0.132 0.000 0.882 361 D CB 0.471 41.313 40.800 0.070 0.000 1.038 361 D HN 0.182 nan 8.370 nan 0.000 0.499 362 C N 0.940 120.384 119.300 0.240 0.000 3.320 362 C HA 0.591 5.051 4.460 -0.000 0.000 0.335 362 C C -0.596 174.497 174.990 0.171 0.000 1.430 362 C CA -1.145 57.969 59.018 0.160 0.000 1.271 362 C CB 0.323 28.128 27.740 0.107 0.000 1.609 362 C HN 0.439 nan 8.230 nan 0.000 0.457 363 L N 1.644 122.930 121.223 0.106 0.000 2.397 363 L HA 0.441 4.780 4.340 -0.000 0.000 0.271 363 L C -0.257 176.627 176.870 0.023 0.000 1.148 363 L CA -0.185 54.722 54.840 0.112 0.000 0.825 363 L CB 0.752 42.862 42.059 0.086 0.000 1.117 363 L HN 0.540 nan 8.230 nan 0.000 0.456 364 I N 3.287 123.872 120.570 0.026 0.000 2.412 364 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 364 I C -0.159 175.950 176.117 -0.013 0.000 0.987 364 I CA -0.304 60.950 61.300 -0.076 0.000 1.180 364 I CB 1.437 39.367 38.000 -0.116 0.000 1.340 364 I HN 0.448 nan 8.210 nan 0.000 0.455 365 K N 6.563 126.941 120.400 -0.036 0.000 2.422 365 K HA 0.627 4.946 4.320 -0.000 0.000 0.251 365 K C -1.204 175.383 176.600 -0.020 0.000 0.933 365 K CA -0.706 55.580 56.287 -0.003 0.000 0.798 365 K CB 2.573 35.079 32.500 0.010 0.000 1.238 365 K HN 0.399 nan 8.250 nan 0.000 0.428 366 I N 2.018 122.595 120.570 0.011 0.000 2.437 366 I HA 0.315 4.485 4.170 -0.000 0.000 0.298 366 I C 0.099 176.194 176.117 -0.037 0.000 0.984 366 I CA -0.287 61.016 61.300 0.006 0.000 1.214 366 I CB 1.884 39.924 38.000 0.067 0.000 1.365 366 I HN 0.669 nan 8.210 nan 0.000 0.469 367 T N 1.261 115.728 114.554 -0.146 0.000 2.742 367 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 367 T C -1.206 173.194 174.700 -0.499 0.000 1.025 367 T CA -0.700 61.168 62.100 -0.387 0.000 1.020 367 T CB 1.245 69.976 68.868 -0.228 0.000 1.317 367 T HN 0.553 nan 8.240 nan 0.000 0.538 368 D N 0.723 120.754 120.400 -0.616 0.000 3.515 368 D HA -0.105 4.535 4.640 -0.000 0.000 0.247 368 D C -0.950 174.947 176.300 -0.671 0.000 1.084 368 D CA 0.675 54.407 54.000 -0.447 0.000 1.030 368 D CB -1.265 39.440 40.800 -0.158 0.000 0.946 368 D HN 0.437 nan 8.370 nan 0.000 0.420 389 T N 0.930 115.233 114.554 -0.418 0.000 2.665 389 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 389 T C 1.468 176.060 174.700 -0.179 0.000 1.035 389 T CA 1.909 63.806 62.100 -0.339 0.000 1.151 389 T CB -0.905 67.741 68.868 -0.370 0.000 0.862 389 T HN 0.327 nan 8.240 nan 0.000 0.438 390 Y N 1.052 121.454 120.300 0.170 0.000 2.874 390 Y HA 0.058 4.608 4.550 -0.000 0.000 0.311 390 Y C 0.919 176.983 175.900 0.274 0.000 1.174 390 Y CA -0.490 57.759 58.100 0.247 0.000 1.414 390 Y CB -1.039 37.523 38.460 0.170 0.000 0.987 390 Y HN 0.137 nan 8.280 nan 0.000 0.547 391 L N 1.450 122.805 121.223 0.220 0.000 2.410 391 L HA 0.290 4.629 4.340 -0.000 0.000 0.273 391 L C 0.710 177.518 176.870 -0.103 0.000 1.144 391 L CA -0.263 54.615 54.840 0.062 0.000 0.863 391 L CB 0.003 42.048 42.059 -0.024 0.000 1.140 391 L HN 0.250 nan 8.230 nan 0.000 0.463 392 A N 7.555 130.215 122.820 -0.267 0.000 2.386 392 A HA 0.384 4.704 4.320 -0.000 0.000 0.248 392 A C -1.521 175.657 177.584 -0.677 0.000 1.082 392 A CA -0.939 50.632 52.037 -0.778 0.000 0.789 392 A CB -0.142 18.567 19.000 -0.486 0.000 1.025 392 A HN 0.680 nan 8.150 nan 0.000 0.490 393 P HA -0.184 nan 4.420 nan 0.000 0.216 393 P C 1.328 178.419 177.300 -0.348 0.000 1.153 393 P CA 1.596 64.356 63.100 -0.566 0.000 0.848 393 P CB 0.054 31.403 31.700 -0.586 0.000 0.787 394 E N 0.112 120.122 120.200 -0.317 0.000 2.204 394 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 394 E C 1.207 177.698 176.600 -0.181 0.000 0.990 394 E CA 1.286 57.567 56.400 -0.199 0.000 0.821 394 E CB -1.202 28.409 29.700 -0.150 0.000 0.750 394 E HN 0.116 nan 8.360 nan 0.000 0.477 395 V N 1.568 121.351 119.914 -0.217 0.000 3.490 395 V HA 0.064 4.184 4.120 -0.000 0.000 0.315 395 V C 1.670 177.662 176.094 -0.170 0.000 1.284 395 V CA 0.417 62.602 62.300 -0.191 0.000 1.233 395 V CB -0.758 30.939 31.823 -0.210 0.000 1.101 395 V HN 0.205 nan 8.190 nan 0.000 0.425 396 L N -1.568 119.555 121.223 -0.166 0.000 2.694 396 L HA 0.255 4.595 4.340 -0.000 0.000 0.228 396 L C 1.009 177.814 176.870 -0.108 0.000 1.048 396 L CA 0.234 54.992 54.840 -0.138 0.000 0.887 396 L CB 0.434 42.399 42.059 -0.158 0.000 1.265 396 L HN 0.146 nan 8.230 nan 0.000 0.492 403 G N -1.544 107.274 108.800 0.030 0.000 2.237 403 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.153 403 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.153 403 G C -0.102 174.779 174.900 -0.031 0.000 1.039 403 G CA 0.454 45.539 45.100 -0.024 0.000 0.719 403 G HN 1.031 nan 8.290 nan 0.000 0.491 404 Y N 0.271 120.558 120.300 -0.023 0.000 2.707 404 Y HA 0.305 4.855 4.550 -0.000 0.000 0.249 404 Y C 1.328 177.213 175.900 -0.025 0.000 1.166 404 Y CA -0.437 57.653 58.100 -0.016 0.000 1.184 404 Y CB 0.338 38.788 38.460 -0.017 0.000 1.240 404 Y HN 0.424 nan 8.280 nan 0.000 0.547 405 N N 0.770 119.548 118.700 0.131 0.000 2.317 405 N HA -0.004 4.736 4.740 -0.000 0.000 0.245 405 N C 0.991 176.503 175.510 0.004 0.000 1.294 405 N CA -0.210 52.864 53.050 0.040 0.000 0.924 405 N CB 0.772 39.268 38.487 0.015 0.000 1.186 405 N HN 0.310 nan 8.380 nan 0.000 0.495 406 R N 0.810 121.242 120.500 -0.114 0.000 2.127 406 R HA -0.141 4.198 4.340 -0.000 0.000 0.238 406 R C 1.890 178.189 176.300 -0.001 0.000 1.134 406 R CA 1.407 57.348 56.100 -0.265 0.000 0.975 406 R CB -0.864 29.130 30.300 -0.509 0.000 0.865 406 R HN 0.617 nan 8.270 nan 0.000 0.447 407 A N 1.321 124.171 122.820 0.050 0.000 2.076 407 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 407 A C 2.340 180.039 177.584 0.192 0.000 1.160 407 A CA 1.445 53.560 52.037 0.130 0.000 0.653 407 A CB -0.584 18.477 19.000 0.103 0.000 0.801 407 A HN 0.213 nan 8.150 nan 0.000 0.455 408 V N 0.115 120.126 119.914 0.162 0.000 2.407 408 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 408 V C 1.884 178.154 176.094 0.294 0.000 1.055 408 V CA 2.753 65.173 62.300 0.200 0.000 1.049 408 V CB -0.563 31.337 31.823 0.129 0.000 0.662 408 V HN 0.552 nan 8.190 nan 0.000 0.455 409 D N -0.686 119.882 120.400 0.280 0.000 2.178 409 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 409 D C 2.178 178.630 176.300 0.254 0.000 0.974 409 D CA 1.637 55.807 54.000 0.283 0.000 0.841 409 D CB -0.363 40.664 40.800 0.377 0.000 0.953 409 D HN 0.564 nan 8.370 nan 0.000 0.478 410 C N 0.682 120.152 119.300 0.283 0.000 2.432 410 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 410 C C 2.539 177.697 174.990 0.280 0.000 1.249 410 C CA -0.043 59.135 59.018 0.267 0.000 1.725 410 C CB -1.140 26.765 27.740 0.275 0.000 2.028 410 C HN 0.532 nan 8.230 nan 0.000 0.477 411 W N 1.784 123.173 121.300 0.148 0.000 2.302 411 W HA -0.237 4.423 4.660 -0.000 0.000 0.320 411 W C 2.315 178.931 176.519 0.161 0.000 1.241 411 W CA 2.169 59.595 57.345 0.136 0.000 1.264 411 W CB -0.789 28.735 29.460 0.107 0.000 1.154 411 W HN 0.307 nan 8.180 nan 0.000 0.483 412 S N 1.299 117.151 115.700 0.254 0.000 2.359 412 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 412 S C 1.964 176.614 174.600 0.084 0.000 1.035 412 S CA 1.830 60.127 58.200 0.163 0.000 1.018 412 S CB -0.779 62.538 63.200 0.196 0.000 0.876 412 S HN 0.286 nan 8.310 nan 0.000 0.448 413 L N 0.816 122.116 121.223 0.128 0.000 2.083 413 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 413 L C 2.729 179.774 176.870 0.291 0.000 1.083 413 L CA 1.167 56.151 54.840 0.240 0.000 0.752 413 L CB -1.254 40.932 42.059 0.213 0.000 0.899 413 L HN 0.429 nan 8.230 nan 0.000 0.433 414 G N -0.082 108.770 108.800 0.087 0.000 2.446 414 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 414 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 414 G C 1.575 176.378 174.900 -0.163 0.000 1.168 414 G CA 1.071 46.108 45.100 -0.105 0.000 0.771 414 G HN 0.214 nan 8.290 nan 0.000 0.551 415 V N 1.211 120.987 119.914 -0.229 0.000 2.407 415 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 415 V C 2.790 178.926 176.094 0.069 0.000 1.055 415 V CA 1.527 63.743 62.300 -0.140 0.000 1.049 415 V CB -0.403 31.363 31.823 -0.095 0.000 0.662 415 V HN 0.408 nan 8.190 nan 0.000 0.455 416 I N -0.664 119.981 120.570 0.126 0.000 2.179 416 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 416 I C 2.446 178.640 176.117 0.128 0.000 1.088 416 I CA 1.479 62.883 61.300 0.173 0.000 1.357 416 I CB -0.368 37.749 38.000 0.194 0.000 1.051 416 I HN 0.259 nan 8.210 nan 0.000 0.409 417 L N 0.174 121.423 121.223 0.044 0.000 1.989 417 L HA -0.291 4.049 4.340 -0.000 0.000 0.211 417 L C 2.664 179.454 176.870 -0.133 0.000 1.071 417 L CA 1.922 56.633 54.840 -0.215 0.000 0.749 417 L CB -0.417 41.236 42.059 -0.677 0.000 0.890 417 L HN 0.195 nan 8.230 nan 0.000 0.431 418 F N 0.657 120.483 119.950 -0.207 0.000 2.065 418 F HA -0.342 4.185 4.527 -0.000 0.000 0.298 418 F C 2.317 177.996 175.800 -0.202 0.000 1.112 418 F CA 2.116 60.029 58.000 -0.145 0.000 1.212 418 F CB -0.147 38.715 39.000 -0.230 0.000 0.975 418 F HN -0.011 nan 8.300 nan 0.000 0.476 419 I N -0.842 119.844 120.570 0.193 0.000 2.264 419 I HA -0.376 3.794 4.170 -0.000 0.000 0.248 419 I C 2.558 178.645 176.117 -0.050 0.000 1.111 419 I CA 1.128 62.476 61.300 0.081 0.000 1.382 419 I CB -0.729 37.353 38.000 0.136 0.000 1.060 419 I HN 0.325 nan 8.210 nan 0.000 0.418 420 C N 0.511 119.787 119.300 -0.041 0.000 2.436 420 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 420 C C 2.736 177.620 174.990 -0.178 0.000 1.241 420 C CA 0.713 59.698 59.018 -0.054 0.000 1.721 420 C CB -0.924 26.831 27.740 0.025 0.000 2.043 420 C HN 0.437 nan 8.230 nan 0.000 0.472 421 L N 1.306 122.344 121.223 -0.309 0.000 2.056 421 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 421 L C 2.713 179.175 176.870 -0.679 0.000 1.078 421 L CA 2.085 56.639 54.840 -0.477 0.000 0.749 421 L CB -0.653 41.043 42.059 -0.605 0.000 0.901 421 L HN 0.507 nan 8.230 nan 0.000 0.433 422 S N -1.163 114.032 115.700 -0.840 0.000 2.441 422 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 422 S C 1.658 176.046 174.600 -0.353 0.000 1.043 422 S CA 0.549 58.206 58.200 -0.905 0.000 0.948 422 S CB 0.487 62.892 63.200 -1.324 0.000 0.810 422 S HN 0.487 nan 8.310 nan 0.000 0.504 423 G N 0.559 109.222 108.800 -0.229 0.000 2.157 423 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.239 423 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.239 423 G C -0.119 174.842 174.900 0.101 0.000 0.982 423 G CA 0.409 45.477 45.100 -0.054 0.000 0.650 423 G HN 1.240 nan 8.290 nan 0.000 0.527 424 Y N -1.349 118.965 120.300 0.024 0.000 2.588 424 Y HA 0.834 5.384 4.550 -0.000 0.000 0.343 424 Y C -2.899 173.149 175.900 0.247 0.000 1.065 424 Y CA -2.927 55.242 58.100 0.115 0.000 1.038 424 Y CB 1.231 39.754 38.460 0.106 0.000 1.297 424 Y HN 0.062 nan 8.280 nan 0.000 0.467 425 P HA 0.201 nan 4.420 nan 0.000 0.278 425 P C -2.358 174.833 177.300 -0.181 0.000 1.238 425 P CA -1.825 61.295 63.100 0.034 0.000 0.794 425 P CB 1.450 33.200 31.700 0.083 0.000 0.955 426 P HA 0.030 nan 4.420 nan 0.000 0.230 426 P C -0.430 176.201 177.300 -1.116 0.000 1.158 426 P CA 1.070 63.271 63.100 -1.497 0.000 0.769 426 P CB 0.053 30.369 31.700 -2.308 0.000 0.807 427 F N -0.066 119.838 119.950 -0.076 0.000 2.581 427 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 427 F C 0.013 175.850 175.800 0.061 0.000 1.113 427 F CA -0.591 57.427 58.000 0.029 0.000 0.935 427 F CB 2.082 41.090 39.000 0.014 0.000 1.232 427 F HN -0.244 nan 8.300 nan 0.000 0.445 428 S N 0.310 116.180 115.700 0.283 0.000 2.578 428 S HA 0.362 4.831 4.470 -0.000 0.000 0.285 428 S C -0.338 174.392 174.600 0.217 0.000 1.126 428 S CA -1.021 57.287 58.200 0.180 0.000 0.878 428 S CB 1.676 64.935 63.200 0.098 0.000 1.091 428 S HN 0.511 nan 8.310 nan 0.000 0.450 429 E N 1.429 121.691 120.200 0.104 0.000 2.031 429 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 429 E C 0.964 177.685 176.600 0.201 0.000 0.994 429 E CA 1.853 58.325 56.400 0.120 0.000 0.800 429 E CB -0.415 29.317 29.700 0.054 0.000 0.752 429 E HN 0.755 nan 8.360 nan 0.000 0.447 430 H N -1.046 118.051 119.070 0.044 0.000 2.828 430 H HA -0.246 4.310 4.556 -0.000 0.000 0.088 430 H C 0.783 176.126 175.328 0.026 0.000 0.590 430 H CA 2.203 58.271 56.048 0.033 0.000 1.697 430 H CB -0.725 29.056 29.762 0.032 0.000 1.949 430 H HN 0.127 nan 8.280 nan 0.000 0.926 431 R N -1.268 119.333 120.500 0.167 0.000 3.288 431 R HA 0.279 4.619 4.340 -0.000 0.000 0.245 431 R C 1.415 177.755 176.300 0.067 0.000 1.436 431 R CA 0.184 56.338 56.100 0.090 0.000 1.036 431 R CB 0.357 30.701 30.300 0.075 0.000 1.500 431 R HN 0.141 nan 8.270 nan 0.000 0.493 432 T N 1.795 116.377 114.554 0.046 0.000 2.778 432 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 432 T C 0.529 175.250 174.700 0.036 0.000 1.050 432 T CA 1.358 63.479 62.100 0.034 0.000 1.137 432 T CB -0.379 68.504 68.868 0.024 0.000 0.860 432 T HN 0.516 nan 8.240 nan 0.000 0.468 433 Q N 2.840 122.664 119.800 0.040 0.000 2.477 433 Q HA 0.271 4.610 4.340 -0.000 0.000 0.276 433 Q C -0.419 175.611 176.000 0.050 0.000 1.317 433 Q CA -0.401 55.424 55.803 0.037 0.000 0.963 433 Q CB -1.110 27.646 28.738 0.031 0.000 1.451 433 Q HN 0.157 nan 8.270 nan 0.000 0.492 434 V N 0.607 120.545 119.914 0.040 0.000 3.607 434 V HA -0.258 3.862 4.120 -0.000 0.000 0.511 434 V C 0.441 176.567 176.094 0.054 0.000 0.682 434 V CA 0.929 63.255 62.300 0.043 0.000 2.061 434 V CB -1.216 30.637 31.823 0.050 0.000 2.480 434 V HN 0.960 nan 8.190 nan 0.000 0.511 435 S N 3.786 119.507 115.700 0.036 0.000 2.573 435 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 435 S C 1.040 175.663 174.600 0.038 0.000 1.346 435 S CA 0.219 58.438 58.200 0.031 0.000 1.034 435 S CB 1.051 64.256 63.200 0.009 0.000 0.879 435 S HN 1.118 nan 8.310 nan 0.000 0.528 436 L N 4.126 125.372 121.223 0.038 0.000 2.046 436 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 436 L C 2.255 179.099 176.870 -0.044 0.000 1.077 436 L CA 1.709 56.571 54.840 0.037 0.000 0.747 436 L CB -0.329 41.752 42.059 0.037 0.000 0.896 436 L HN 0.753 nan 8.230 nan 0.000 0.432 437 K N -0.455 119.912 120.400 -0.054 0.000 2.365 437 K HA -0.097 4.223 4.320 -0.000 0.000 0.199 437 K C 1.347 177.891 176.600 -0.093 0.000 1.045 437 K CA 1.022 57.253 56.287 -0.094 0.000 0.962 437 K CB 0.009 32.465 32.500 -0.073 0.000 0.759 437 K HN 0.411 nan 8.250 nan 0.000 0.469 438 D N 0.524 120.893 120.400 -0.052 0.000 2.216 438 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 438 D C 1.746 178.033 176.300 -0.022 0.000 0.960 438 D CA 0.762 54.740 54.000 -0.036 0.000 0.861 438 D CB 0.105 40.899 40.800 -0.010 0.000 0.985 438 D HN 0.162 nan 8.370 nan 0.000 0.493 439 Q N 0.371 120.178 119.800 0.011 0.000 2.061 439 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 439 Q C 2.382 178.403 176.000 0.035 0.000 0.984 439 Q CA 1.059 56.924 55.803 0.103 0.000 0.846 439 Q CB -0.081 28.817 28.738 0.267 0.000 0.902 439 Q HN 0.326 nan 8.270 nan 0.000 0.421 440 I N 0.246 120.648 120.570 -0.280 0.000 2.179 440 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 440 I C 2.254 178.248 176.117 -0.205 0.000 1.088 440 I CA 1.420 62.428 61.300 -0.487 0.000 1.357 440 I CB -0.528 37.102 38.000 -0.617 0.000 1.051 440 I HN 0.244 nan 8.210 nan 0.000 0.409 441 T N 0.013 114.465 114.554 -0.170 0.000 2.746 441 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 441 T C 2.007 176.673 174.700 -0.056 0.000 1.039 441 T CA 1.718 63.740 62.100 -0.130 0.000 1.142 441 T CB -0.481 68.321 68.868 -0.110 0.000 0.866 441 T HN 0.526 nan 8.240 nan 0.000 0.444 442 S N 0.739 116.433 115.700 -0.011 0.000 2.453 442 S HA 0.256 4.726 4.470 -0.000 0.000 0.231 442 S C 2.099 176.740 174.600 0.070 0.000 1.005 442 S CA 0.819 59.032 58.200 0.022 0.000 0.949 442 S CB -0.611 62.604 63.200 0.025 0.000 0.774 442 S HN 0.844 nan 8.310 nan 0.000 0.510 443 G N 1.274 110.157 108.800 0.139 0.000 2.176 443 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.253 443 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.253 443 G C 0.012 175.099 174.900 0.312 0.000 0.979 443 G CA 0.144 45.412 45.100 0.280 0.000 0.641 443 G HN 0.515 nan 8.290 nan 0.000 0.530 444 K N 1.405 121.915 120.400 0.183 0.000 2.167 444 K HA 0.297 4.617 4.320 -0.000 0.000 0.275 444 K C 0.540 177.206 176.600 0.111 0.000 1.103 444 K CA -0.131 56.169 56.287 0.022 0.000 0.963 444 K CB -0.185 32.309 32.500 -0.009 0.000 1.243 444 K HN 0.647 nan 8.250 nan 0.000 0.407 445 Y N -0.263 120.082 120.300 0.075 0.000 2.300 445 Y HA 0.207 4.757 4.550 -0.000 0.000 0.328 445 Y C 0.375 176.226 175.900 -0.082 0.000 1.270 445 Y CA -1.538 56.419 58.100 -0.238 0.000 1.352 445 Y CB 0.251 38.414 38.460 -0.495 0.000 1.286 445 Y HN 0.322 nan 8.280 nan 0.000 0.536 446 N N 1.687 120.429 118.700 0.069 0.000 2.431 446 N HA 0.080 4.820 4.740 -0.000 0.000 0.265 446 N C -1.928 173.950 175.510 0.614 0.000 1.184 446 N CA -0.120 53.092 53.050 0.270 0.000 0.943 446 N CB -0.219 38.441 38.487 0.288 0.000 1.080 446 N HN 0.640 nan 8.380 nan 0.000 0.477 447 F N 5.725 125.837 119.950 0.270 0.000 2.430 447 F HA 0.486 5.012 4.527 -0.000 0.000 0.362 447 F C -0.776 175.171 175.800 0.245 0.000 1.103 447 F CA -0.971 57.205 58.000 0.294 0.000 1.045 447 F CB 0.462 39.489 39.000 0.045 0.000 1.276 447 F HN 0.360 nan 8.300 nan 0.000 0.444 448 I N 9.346 129.909 120.570 -0.013 0.000 2.281 448 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 448 I C -1.473 174.485 176.117 -0.265 0.000 1.085 448 I CA -1.756 59.467 61.300 -0.128 0.000 1.257 448 I CB 0.906 38.785 38.000 -0.202 0.000 1.430 448 I HN 0.428 nan 8.210 nan 0.000 0.489 449 P HA -0.193 nan 4.420 nan 0.000 0.216 449 P C 1.000 178.261 177.300 -0.065 0.000 1.150 449 P CA 1.462 64.464 63.100 -0.164 0.000 0.837 449 P CB 0.168 31.917 31.700 0.082 0.000 0.786 450 E N -0.358 119.803 120.200 -0.064 0.000 2.153 450 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 450 E C 1.989 178.536 176.600 -0.089 0.000 0.988 450 E CA 0.905 57.270 56.400 -0.058 0.000 0.811 450 E CB -0.910 28.752 29.700 -0.064 0.000 0.746 450 E HN 0.087 nan 8.360 nan 0.000 0.466 451 V N 0.238 120.075 119.914 -0.128 0.000 2.302 451 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 451 V C 1.649 177.560 176.094 -0.305 0.000 1.036 451 V CA 1.566 63.733 62.300 -0.221 0.000 1.020 451 V CB -0.574 31.112 31.823 -0.228 0.000 0.657 451 V HN 0.361 nan 8.190 nan 0.000 0.453 452 W N 0.171 121.319 121.300 -0.252 0.000 2.721 452 W HA 0.151 4.810 4.660 -0.000 0.000 0.245 452 W C 2.374 178.816 176.519 -0.129 0.000 1.276 452 W CA 0.739 57.939 57.345 -0.243 0.000 1.342 452 W CB -0.510 28.725 29.460 -0.376 0.000 1.135 452 W HN 0.201 nan 8.180 nan 0.000 0.654 453 A N 1.107 123.956 122.820 0.049 0.000 1.972 453 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 453 A C 1.545 179.137 177.584 0.013 0.000 1.169 453 A CA 1.675 53.737 52.037 0.042 0.000 0.635 453 A CB -0.660 18.347 19.000 0.012 0.000 0.810 453 A HN 0.509 nan 8.150 nan 0.000 0.446 454 E N -0.323 119.853 120.200 -0.041 0.000 2.723 454 E HA 0.447 4.797 4.350 -0.000 0.000 0.219 454 E C -1.066 175.486 176.600 -0.079 0.000 1.060 454 E CA -0.332 56.038 56.400 -0.051 0.000 1.291 454 E CB 0.227 29.890 29.700 -0.063 0.000 1.265 454 E HN 0.103 nan 8.360 nan 0.000 0.438 455 V N 1.592 121.479 119.914 -0.046 0.000 2.577 455 V HA 0.203 4.323 4.120 -0.000 0.000 0.303 455 V C 0.330 176.449 176.094 0.042 0.000 1.042 455 V CA -0.933 61.338 62.300 -0.047 0.000 0.872 455 V CB 1.790 33.522 31.823 -0.153 0.000 0.998 455 V HN 0.520 nan 8.190 nan 0.000 0.423 456 S N 2.882 118.609 115.700 0.045 0.000 2.559 456 S HA 0.041 4.510 4.470 -0.000 0.000 0.282 456 S C 0.973 175.600 174.600 0.045 0.000 1.336 456 S CA 0.366 58.610 58.200 0.072 0.000 1.037 456 S CB 0.516 63.804 63.200 0.147 0.000 0.853 456 S HN 0.781 nan 8.310 nan 0.000 0.523 457 E N 2.062 122.297 120.200 0.059 0.000 2.085 457 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 457 E C 2.118 178.726 176.600 0.014 0.000 0.994 457 E CA 1.672 58.096 56.400 0.040 0.000 0.801 457 E CB -0.162 29.566 29.700 0.046 0.000 0.743 457 E HN 0.797 nan 8.360 nan 0.000 0.453 458 K N 0.763 121.203 120.400 0.066 0.000 2.097 458 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 458 K C 2.309 178.842 176.600 -0.112 0.000 1.049 458 K CA 1.183 57.558 56.287 0.148 0.000 0.933 458 K CB -0.295 32.398 32.500 0.322 0.000 0.717 458 K HN 0.044 nan 8.250 nan 0.000 0.442 459 A N 2.721 125.232 122.820 -0.514 0.000 1.883 459 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 459 A C 2.259 179.471 177.584 -0.620 0.000 1.186 459 A CA 1.223 52.560 52.037 -1.166 0.000 0.624 459 A CB -0.776 17.595 19.000 -1.049 0.000 0.822 459 A HN 0.298 nan 8.150 nan 0.000 0.444 460 L N -0.596 120.458 121.223 -0.283 0.000 2.083 460 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 460 L C 2.259 178.936 176.870 -0.322 0.000 1.083 460 L CA 2.404 57.082 54.840 -0.270 0.000 0.752 460 L CB -0.394 41.581 42.059 -0.139 0.000 0.899 460 L HN 0.570 nan 8.230 nan 0.000 0.433 461 D N -0.426 119.840 120.400 -0.223 0.000 2.144 461 D HA -0.221 4.419 4.640 -0.000 0.000 0.200 461 D C 2.326 178.423 176.300 -0.338 0.000 0.978 461 D CA 0.863 54.764 54.000 -0.165 0.000 0.833 461 D CB 0.024 40.847 40.800 0.038 0.000 0.961 461 D HN 0.275 nan 8.370 nan 0.000 0.470 462 L N -0.021 120.846 121.223 -0.593 0.000 1.994 462 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 462 L C 2.303 178.820 176.870 -0.588 0.000 1.071 462 L CA 1.138 55.436 54.840 -0.903 0.000 0.745 462 L CB -0.402 41.112 42.059 -0.910 0.000 0.892 462 L HN 0.055 nan 8.230 nan 0.000 0.431 463 V N 0.193 119.791 119.914 -0.526 0.000 2.282 463 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 463 V C 2.584 178.448 176.094 -0.383 0.000 1.057 463 V CA 2.011 64.055 62.300 -0.426 0.000 1.032 463 V CB -0.703 30.873 31.823 -0.410 0.000 0.645 463 V HN 0.450 nan 8.190 nan 0.000 0.447 464 K N 0.021 120.193 120.400 -0.380 0.000 2.009 464 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 464 K C 2.208 178.688 176.600 -0.200 0.000 1.049 464 K CA 1.693 57.822 56.287 -0.263 0.000 0.929 464 K CB -0.260 32.123 32.500 -0.195 0.000 0.714 464 K HN 0.427 nan 8.250 nan 0.000 0.440 465 K N 0.356 120.566 120.400 -0.316 0.000 2.362 465 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 465 K C 1.752 178.218 176.600 -0.222 0.000 1.046 465 K CA 0.472 56.536 56.287 -0.372 0.000 0.952 465 K CB 0.070 32.018 32.500 -0.919 0.000 0.753 465 K HN 0.016 nan 8.250 nan 0.000 0.466 466 L N 0.185 121.292 121.223 -0.194 0.000 2.416 466 L HA 0.081 4.421 4.340 -0.000 0.000 0.216 466 L C 1.132 178.032 176.870 0.051 0.000 1.098 466 L CA 1.122 55.953 54.840 -0.015 0.000 0.840 466 L CB 0.236 42.261 42.059 -0.056 0.000 0.981 466 L HN 0.044 nan 8.230 nan 0.000 0.462 467 L N -0.282 120.932 121.223 -0.016 0.000 2.912 467 L HA 0.227 4.567 4.340 -0.000 0.000 0.240 467 L C -0.221 176.889 176.870 0.400 0.000 1.262 467 L CA -0.509 54.373 54.840 0.070 0.000 1.058 467 L CB 0.326 42.245 42.059 -0.232 0.000 1.383 467 L HN -0.193 nan 8.230 nan 0.000 0.512 468 V N 0.126 120.233 119.914 0.321 0.000 2.585 468 V HA -0.035 4.085 4.120 -0.000 0.000 0.296 468 V C 1.642 177.901 176.094 0.274 0.000 1.035 468 V CA -0.035 62.424 62.300 0.265 0.000 1.084 468 V CB 1.634 33.571 31.823 0.190 0.000 0.953 468 V HN 0.141 nan 8.190 nan 0.000 0.483 469 V N 2.650 122.673 119.914 0.181 0.000 2.295 469 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 469 V C 1.119 177.212 176.094 -0.002 0.000 1.049 469 V CA 1.759 64.086 62.300 0.044 0.000 1.024 469 V CB -0.507 31.334 31.823 0.029 0.000 0.648 469 V HN 1.052 nan 8.190 nan 0.000 0.447 470 D N 1.056 121.479 120.400 0.039 0.000 2.339 470 D HA 0.102 4.742 4.640 -0.000 0.000 0.256 470 D C -1.215 175.116 176.300 0.052 0.000 1.214 470 D CA -1.741 52.276 54.000 0.028 0.000 0.877 470 D CB 1.408 42.229 40.800 0.036 0.000 1.111 470 D HN 0.116 nan 8.370 nan 0.000 0.478 471 P HA -0.139 nan 4.420 nan 0.000 0.219 471 P C 1.088 178.429 177.300 0.067 0.000 1.150 471 P CA 0.839 63.970 63.100 0.052 0.000 0.814 471 P CB 0.312 32.020 31.700 0.014 0.000 0.787 472 K N 0.253 120.682 120.400 0.048 0.000 2.209 472 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 472 K C 2.023 178.664 176.600 0.068 0.000 1.048 472 K CA 1.406 57.721 56.287 0.047 0.000 0.940 472 K CB -0.615 31.903 32.500 0.031 0.000 0.729 472 K HN 0.010 nan 8.250 nan 0.000 0.451 473 A N -0.021 122.851 122.820 0.087 0.000 2.169 473 A HA 0.102 4.422 4.320 -0.000 0.000 0.210 473 A C 0.795 178.486 177.584 0.177 0.000 1.168 473 A CA -0.156 51.950 52.037 0.116 0.000 0.813 473 A CB -0.129 18.932 19.000 0.101 0.000 0.861 473 A HN 0.177 nan 8.150 nan 0.000 0.481 474 R N -0.465 120.145 120.500 0.184 0.000 2.623 474 R HA 0.189 4.529 4.340 -0.000 0.000 0.271 474 R C -0.896 175.596 176.300 0.320 0.000 1.043 474 R CA -0.347 55.905 56.100 0.254 0.000 1.083 474 R CB 0.035 30.482 30.300 0.245 0.000 0.974 474 R HN 0.195 nan 8.270 nan 0.000 0.436 475 F N 1.815 121.835 119.950 0.117 0.000 2.595 475 F HA -0.023 4.504 4.527 -0.000 0.000 0.359 475 F C 1.030 176.904 175.800 0.122 0.000 1.147 475 F CA 0.567 58.636 58.000 0.115 0.000 1.341 475 F CB 0.667 39.736 39.000 0.115 0.000 1.104 475 F HN 0.551 nan 8.300 nan 0.000 0.603 476 T N -1.411 113.195 114.554 0.086 0.000 2.912 476 T HA 0.286 4.636 4.350 -0.000 0.000 0.280 476 T C 1.267 176.039 174.700 0.121 0.000 0.989 476 T CA -0.034 62.125 62.100 0.099 0.000 0.995 476 T CB 1.094 69.980 68.868 0.029 0.000 1.077 476 T HN 0.631 nan 8.240 nan 0.000 0.531 477 T N -0.310 114.321 114.554 0.129 0.000 2.720 477 T HA -0.175 4.174 4.350 -0.000 0.000 0.268 477 T C 1.647 176.387 174.700 0.066 0.000 1.037 477 T CA 1.413 63.571 62.100 0.096 0.000 1.144 477 T CB -0.571 68.327 68.868 0.049 0.000 0.864 477 T HN 0.782 nan 8.240 nan 0.000 0.444 478 E N 2.066 122.289 120.200 0.038 0.000 2.051 478 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 478 E C 2.138 178.740 176.600 0.003 0.000 0.991 478 E CA 1.275 57.685 56.400 0.018 0.000 0.799 478 E CB -0.523 29.178 29.700 0.002 0.000 0.748 478 E HN 0.669 nan 8.360 nan 0.000 0.449 479 E N 1.279 121.420 120.200 -0.098 0.000 2.085 479 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 479 E C 2.141 178.749 176.600 0.013 0.000 0.994 479 E CA 1.229 57.444 56.400 -0.307 0.000 0.801 479 E CB -0.198 28.937 29.700 -0.941 0.000 0.743 479 E HN 0.340 nan 8.360 nan 0.000 0.453 480 A N 0.968 123.958 122.820 0.284 0.000 1.933 480 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 480 A C 2.140 179.971 177.584 0.413 0.000 1.175 480 A CA 1.085 53.450 52.037 0.547 0.000 0.628 480 A CB -0.557 18.720 19.000 0.462 0.000 0.814 480 A HN 0.152 nan 8.150 nan 0.000 0.444 481 L N -1.163 120.211 121.223 0.253 0.000 2.291 481 L HA -0.077 4.262 4.340 -0.000 0.000 0.214 481 L C 2.519 179.525 176.870 0.226 0.000 1.120 481 L CA 0.757 55.727 54.840 0.216 0.000 0.799 481 L CB -0.234 41.892 42.059 0.110 0.000 0.925 481 L HN 0.329 nan 8.230 nan 0.000 0.446 482 R N -1.802 118.828 120.500 0.216 0.000 2.276 482 R HA 0.013 4.353 4.340 -0.000 0.000 0.196 482 R C 0.723 177.173 176.300 0.249 0.000 0.961 482 R CA -0.122 56.088 56.100 0.183 0.000 1.024 482 R CB -0.154 30.213 30.300 0.111 0.000 0.940 482 R HN 0.288 nan 8.270 nan 0.000 0.480 483 H N 2.211 121.454 119.070 0.289 0.000 2.964 483 H HA 0.016 4.572 4.556 -0.000 0.000 0.328 483 H C -1.687 173.791 175.328 0.250 0.000 1.030 483 H CA -1.401 54.840 56.048 0.322 0.000 1.445 483 H CB 1.492 31.488 29.762 0.389 0.000 1.449 483 H HN -0.183 nan 8.280 nan 0.000 0.581 484 P HA -0.240 nan 4.420 nan 0.000 0.220 484 P C 1.374 178.789 177.300 0.191 0.000 1.155 484 P CA 1.600 64.672 63.100 -0.047 0.000 0.880 484 P CB -0.231 31.356 31.700 -0.188 0.000 0.790 485 W N -0.000 121.446 121.300 0.244 0.000 2.338 485 W HA -0.127 4.533 4.660 -0.000 0.000 0.304 485 W C 1.726 178.346 176.519 0.168 0.000 1.212 485 W CA 1.402 58.888 57.345 0.235 0.000 1.264 485 W CB -0.984 28.645 29.460 0.282 0.000 1.142 485 W HN -0.169 nan 8.180 nan 0.000 0.512 486 L N 0.596 121.964 121.223 0.242 0.000 2.591 486 L HA 0.058 4.398 4.340 -0.000 0.000 0.228 486 L C 0.880 177.763 176.870 0.022 0.000 1.133 486 L CA 0.362 55.233 54.840 0.052 0.000 0.880 486 L CB -0.634 41.575 42.059 0.251 0.000 1.033 486 L HN -0.289 nan 8.230 nan 0.000 0.450 487 Q N 1.184 121.012 119.800 0.046 0.000 3.004 487 Q HA 0.097 4.437 4.340 -0.000 0.000 0.256 487 Q C -0.627 175.348 176.000 -0.041 0.000 1.387 487 Q CA 0.335 56.148 55.803 0.018 0.000 0.962 487 Q CB -0.464 28.297 28.738 0.038 0.000 1.676 487 Q HN 0.035 nan 8.270 nan 0.000 0.568 488 D N 0.759 121.102 120.400 -0.094 0.000 2.381 488 D HA 0.064 4.703 4.640 -0.000 0.000 0.245 488 D C -0.046 176.169 176.300 -0.141 0.000 1.297 488 D CA -0.061 53.860 54.000 -0.133 0.000 0.931 488 D CB 0.680 41.350 40.800 -0.217 0.000 1.334 488 D HN 0.288 nan 8.370 nan 0.000 0.535 489 E N 0.965 121.111 120.200 -0.090 0.000 2.338 489 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 489 E C 0.748 177.299 176.600 -0.081 0.000 1.007 489 E CA 0.307 56.660 56.400 -0.079 0.000 0.849 489 E CB 0.612 30.288 29.700 -0.041 0.000 0.774 489 E HN 0.381 nan 8.360 nan 0.000 0.506 490 D N 1.432 121.781 120.400 -0.085 0.000 2.097 490 D HA -0.152 4.487 4.640 -0.000 0.000 0.195 490 D C 2.126 178.373 176.300 -0.088 0.000 0.989 490 D CA 1.414 55.369 54.000 -0.075 0.000 0.827 490 D CB 0.029 40.786 40.800 -0.072 0.000 0.966 490 D HN 0.267 nan 8.370 nan 0.000 0.456 491 M N -0.527 118.993 119.600 -0.134 0.000 2.288 491 M HA 0.072 4.552 4.480 -0.000 0.000 0.266 491 M C 1.823 178.030 176.300 -0.154 0.000 1.072 491 M CA 1.265 56.475 55.300 -0.149 0.000 1.132 491 M CB -0.065 32.405 32.600 -0.217 0.000 1.386 491 M HN -0.283 nan 8.290 nan 0.000 0.432 492 K N 0.418 120.691 120.400 -0.213 0.000 2.097 492 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 492 K C 2.362 178.958 176.600 -0.007 0.000 1.049 492 K CA 1.380 57.545 56.287 -0.202 0.000 0.933 492 K CB -0.174 32.197 32.500 -0.215 0.000 0.717 492 K HN 0.412 nan 8.250 nan 0.000 0.442 493 R N 1.010 121.494 120.500 -0.026 0.000 2.092 493 R HA -0.079 4.260 4.340 -0.000 0.000 0.231 493 R C 2.042 178.343 176.300 0.001 0.000 1.119 493 R CA 1.325 57.420 56.100 -0.008 0.000 0.970 493 R CB 0.075 30.362 30.300 -0.021 0.000 0.864 493 R HN 0.057 nan 8.270 nan 0.000 0.440 494 K N -0.438 119.965 120.400 0.005 0.000 2.063 494 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 494 K C 1.852 178.499 176.600 0.077 0.000 1.048 494 K CA 1.622 57.924 56.287 0.024 0.000 0.928 494 K CB -0.234 32.274 32.500 0.013 0.000 0.713 494 K HN 0.092 nan 8.250 nan 0.000 0.442 495 F N 2.236 122.158 119.950 -0.047 0.000 2.113 495 F HA -0.214 4.312 4.527 -0.000 0.000 0.297 495 F C 2.241 178.053 175.800 0.020 0.000 1.103 495 F CA 1.413 59.417 58.000 0.006 0.000 1.248 495 F CB -0.268 38.735 39.000 0.004 0.000 0.999 495 F HN -0.004 nan 8.300 nan 0.000 0.475 496 Q N 0.610 120.297 119.800 -0.188 0.000 2.077 496 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 496 Q C 1.980 177.858 176.000 -0.203 0.000 0.989 496 Q CA 1.917 57.565 55.803 -0.259 0.000 0.853 496 Q CB -1.021 27.665 28.738 -0.087 0.000 0.907 496 Q HN 0.455 nan 8.270 nan 0.000 0.418 497 D N 0.410 120.744 120.400 -0.109 0.000 2.133 497 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 497 D C 2.068 178.314 176.300 -0.089 0.000 0.997 497 D CA 0.853 54.808 54.000 -0.076 0.000 0.840 497 D CB -0.195 40.584 40.800 -0.036 0.000 0.947 497 D HN 0.206 nan 8.370 nan 0.000 0.452 498 L N 0.053 121.216 121.223 -0.100 0.000 2.217 498 L HA -0.068 4.271 4.340 -0.000 0.000 0.211 498 L C 2.405 179.196 176.870 -0.133 0.000 1.107 498 L CA 0.281 55.077 54.840 -0.074 0.000 0.783 498 L CB -0.151 41.910 42.059 0.004 0.000 0.919 498 L HN 0.062 nan 8.230 nan 0.000 0.442 499 L N -1.100 119.969 121.223 -0.257 0.000 2.201 499 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 499 L C 1.204 177.984 176.870 -0.149 0.000 1.105 499 L CA 0.449 55.137 54.840 -0.254 0.000 0.775 499 L CB -0.312 41.519 42.059 -0.381 0.000 0.913 499 L HN 0.091 nan 8.230 nan 0.000 0.440 500 S N 0.921 116.548 115.700 -0.122 0.000 4.139 500 S HA 0.417 4.887 4.470 -0.000 0.000 0.215 500 S C 0.309 174.876 174.600 -0.055 0.000 1.390 500 S CA 0.267 58.421 58.200 -0.078 0.000 0.885 500 S CB -0.526 62.634 63.200 -0.066 0.000 1.560 500 S HN 0.493 nan 8.310 nan 0.000 0.449 501 E N 0.000 120.169 120.200 -0.051 0.000 2.725 501 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 501 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 501 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440