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_E DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLXXXXX 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 0.000 177.329 177.300 0.049 0.000 1.155 92 P CA 0.000 63.117 63.100 0.028 0.000 0.800 92 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 93 W N 1.651 122.965 121.300 0.024 0.000 2.942 93 W HA 0.647 5.306 4.660 -0.002 0.000 0.263 93 W C -0.458 176.064 176.519 0.005 0.000 1.296 93 W CA 0.394 57.747 57.345 0.013 0.000 1.504 93 W CB -0.093 29.380 29.460 0.023 0.000 1.096 93 W HN 0.446 nan 8.180 nan 0.000 0.639 94 A N 1.357 123.867 122.820 -0.516 0.000 2.574 94 A HA 0.719 5.038 4.320 -0.002 0.000 0.297 94 A C -1.170 176.130 177.584 -0.472 0.000 1.062 94 A CA -0.981 50.721 52.037 -0.559 0.000 0.686 94 A CB 1.443 19.998 19.000 -0.742 0.000 1.285 94 A HN 0.119 nan 8.150 nan 0.000 0.403 95 R N 0.863 121.162 120.500 -0.335 0.000 2.514 95 R HA 0.652 4.991 4.340 -0.002 0.000 0.301 95 R C -1.356 174.903 176.300 -0.067 0.000 0.962 95 R CA -0.548 55.483 56.100 -0.116 0.000 0.882 95 R CB 1.632 32.031 30.300 0.165 0.000 1.143 95 R HN 0.649 nan 8.270 nan 0.000 0.452 96 L N 2.849 124.024 121.223 -0.079 0.000 2.305 96 L HA 0.392 4.731 4.340 -0.002 0.000 0.284 96 L C -0.697 176.243 176.870 0.117 0.000 1.013 96 L CA -0.523 54.286 54.840 -0.052 0.000 0.819 96 L CB 1.464 43.273 42.059 -0.417 0.000 1.227 96 L HN 0.457 nan 8.230 nan 0.000 0.417 97 W N 3.911 125.319 121.300 0.180 0.000 2.294 97 W HA 0.514 5.173 4.660 -0.002 0.000 0.314 97 W C -0.007 176.712 176.519 0.334 0.000 1.044 97 W CA -0.898 56.596 57.345 0.248 0.000 1.284 97 W CB 1.766 31.383 29.460 0.260 0.000 1.231 97 W HN 0.525 nan 8.180 nan 0.000 0.419 98 A N 4.850 127.903 122.820 0.389 0.000 2.498 98 A HA 0.243 4.561 4.320 -0.002 0.000 0.239 98 A C 0.213 177.941 177.584 0.240 0.000 1.068 98 A CA 0.378 52.606 52.037 0.319 0.000 0.766 98 A CB 0.686 19.886 19.000 0.333 0.000 1.003 98 A HN 0.801 nan 8.150 nan 0.000 0.497 99 L N 0.475 121.737 121.223 0.065 0.000 2.966 99 L HA 0.216 4.555 4.340 -0.002 0.000 0.262 99 L C 0.562 177.468 176.870 0.059 0.000 1.165 99 L CA 0.308 55.192 54.840 0.073 0.000 0.978 99 L CB 0.100 42.163 42.059 0.007 0.000 1.337 99 L HN 0.774 nan 8.230 nan 0.000 0.563 100 Q N -0.954 118.906 119.800 0.100 0.000 2.423 100 Q HA 0.201 4.540 4.340 -0.002 0.000 0.278 100 Q C -0.410 175.724 176.000 0.224 0.000 1.097 100 Q CA -0.719 55.187 55.803 0.171 0.000 0.809 100 Q CB 2.433 31.312 28.738 0.235 0.000 1.391 100 Q HN -0.079 nan 8.270 nan 0.000 0.428 101 D N 0.907 121.393 120.400 0.143 0.000 2.104 101 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 101 D C 1.730 178.069 176.300 0.065 0.000 0.994 101 D CA 1.831 55.889 54.000 0.095 0.000 0.830 101 D CB -0.196 40.637 40.800 0.054 0.000 0.959 101 D HN 0.799 nan 8.370 nan 0.000 0.452 102 G N -0.691 108.101 108.800 -0.012 0.000 2.479 102 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.220 102 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.220 102 G C 0.187 174.921 174.900 -0.276 0.000 1.115 102 G CA 0.354 45.325 45.100 -0.215 0.000 0.757 102 G HN 0.149 nan 8.290 nan 0.000 0.560 103 F N 0.413 120.424 119.950 0.101 0.000 2.397 103 F HA 0.668 5.194 4.527 -0.002 0.000 0.331 103 F C 0.559 176.504 175.800 0.242 0.000 1.090 103 F CA -0.917 57.217 58.000 0.223 0.000 1.065 103 F CB 1.765 40.825 39.000 0.100 0.000 1.184 103 F HN 0.090 nan 8.300 nan 0.000 0.499 104 A N 2.437 125.583 122.820 0.543 0.000 2.311 104 A HA 0.502 4.821 4.320 -0.002 0.000 0.334 104 A C -0.473 177.368 177.584 0.427 0.000 1.139 104 A CA -0.916 51.319 52.037 0.331 0.000 0.830 104 A CB 0.495 19.587 19.000 0.152 0.000 1.234 104 A HN 0.885 nan 8.150 nan 0.000 0.483 105 N N -0.762 118.013 118.700 0.126 0.000 2.453 105 N HA 0.380 5.119 4.740 -0.002 0.000 0.253 105 N C -0.872 174.647 175.510 0.014 0.000 1.252 105 N CA -0.027 52.999 53.050 -0.039 0.000 0.917 105 N CB 0.624 38.842 38.487 -0.449 0.000 1.117 105 N HN 0.501 nan 8.380 nan 0.000 0.442 106 L N 0.809 121.981 121.223 -0.084 0.000 2.381 106 L HA 0.314 4.653 4.340 -0.002 0.000 0.274 106 L C -0.928 175.793 176.870 -0.248 0.000 0.988 106 L CA -0.454 54.306 54.840 -0.134 0.000 0.824 106 L CB 1.668 43.647 42.059 -0.132 0.000 1.263 106 L HN 0.452 nan 8.230 nan 0.000 0.410 107 E N 3.847 123.903 120.200 -0.241 0.000 2.167 107 E HA 0.250 4.599 4.350 -0.002 0.000 0.284 107 E C -1.130 175.249 176.600 -0.368 0.000 1.016 107 E CA -0.394 55.853 56.400 -0.255 0.000 0.817 107 E CB 1.166 30.773 29.700 -0.155 0.000 1.080 107 E HN 0.605 nan 8.360 nan 0.000 0.397 108 C N 4.118 123.105 119.300 -0.521 0.000 2.225 108 C HA 0.203 4.661 4.460 -0.002 0.000 0.328 108 C C 1.649 176.370 174.990 -0.448 0.000 1.187 108 C CA -0.519 58.104 59.018 -0.658 0.000 1.665 108 C CB -0.631 26.393 27.740 -1.193 0.000 2.253 108 C HN 0.608 nan 8.230 nan 0.000 0.497 109 V N 2.053 122.057 119.914 0.150 0.000 3.151 109 V HA 0.086 4.205 4.120 -0.002 0.000 0.241 109 V C 1.208 177.628 176.094 0.544 0.000 1.173 109 V CA 0.592 63.071 62.300 0.297 0.000 1.154 109 V CB -0.471 31.464 31.823 0.186 0.000 0.898 109 V HN 0.771 nan 8.190 nan 0.000 0.473 110 N N 1.067 120.090 118.700 0.538 0.000 2.424 110 N HA 0.051 4.789 4.740 -0.002 0.000 0.257 110 N C 0.431 176.192 175.510 0.419 0.000 1.250 110 N CA 0.088 53.291 53.050 0.256 0.000 0.946 110 N CB 1.309 39.687 38.487 -0.182 0.000 1.175 110 N HN 0.088 nan 8.380 nan 0.000 0.477 111 D N -0.298 120.202 120.400 0.167 0.000 2.312 111 D HA -0.020 4.619 4.640 -0.002 0.000 0.211 111 D C -0.171 176.251 176.300 0.204 0.000 0.964 111 D CA 1.061 55.147 54.000 0.143 0.000 0.877 111 D CB 0.174 41.007 40.800 0.056 0.000 0.924 111 D HN 0.425 nan 8.370 nan 0.000 0.515 112 N N -0.511 118.212 118.700 0.038 0.000 2.308 112 N HA 0.099 4.837 4.740 -0.002 0.000 0.283 112 N C -1.966 173.384 175.510 -0.265 0.000 1.105 112 N CA -0.290 52.782 53.050 0.036 0.000 0.840 112 N CB 1.388 39.854 38.487 -0.034 0.000 1.633 112 N HN -0.229 nan 8.380 nan 0.000 0.476 113 Y N 0.929 121.319 120.300 0.150 0.000 2.332 113 Y HA 0.361 4.909 4.550 -0.002 0.000 0.325 113 Y C -0.909 174.972 175.900 -0.032 0.000 1.054 113 Y CA -0.737 57.392 58.100 0.049 0.000 1.119 113 Y CB 1.252 39.752 38.460 0.068 0.000 1.168 113 Y HN 0.404 nan 8.280 nan 0.000 0.439 114 W N 3.966 125.270 121.300 0.007 0.000 2.365 114 W HA 0.615 5.274 4.660 -0.002 0.000 0.316 114 W C -1.123 175.209 176.519 -0.312 0.000 1.164 114 W CA -0.412 56.913 57.345 -0.033 0.000 1.204 114 W CB 0.857 30.273 29.460 -0.073 0.000 1.213 114 W HN 0.262 nan 8.180 nan 0.000 0.539 115 F N 2.115 122.000 119.950 -0.109 0.000 2.532 115 F HA 0.845 5.371 4.527 -0.002 0.000 0.321 115 F C 0.752 176.298 175.800 -0.423 0.000 1.089 115 F CA -1.016 56.736 58.000 -0.414 0.000 0.926 115 F CB 1.791 40.229 39.000 -0.937 0.000 1.168 115 F HN 0.467 nan 8.300 nan 0.000 0.459 116 G N 1.914 110.232 108.800 -0.802 0.000 2.341 116 G HA2 0.146 4.105 3.960 -0.002 0.000 0.293 116 G HA3 0.146 4.105 3.960 -0.002 0.000 0.293 116 G C -0.322 174.283 174.900 -0.491 0.000 1.298 116 G CA -1.060 43.707 45.100 -0.556 0.000 0.868 116 G HN 0.499 nan 8.290 nan 0.000 0.540 117 R N -0.551 119.941 120.500 -0.013 0.000 2.240 117 R HA 0.102 4.440 4.340 -0.002 0.000 0.203 117 R C 0.250 176.587 176.300 0.063 0.000 1.011 117 R CA 0.184 56.362 56.100 0.129 0.000 1.007 117 R CB 0.088 30.493 30.300 0.175 0.000 0.911 117 R HN 0.467 nan 8.270 nan 0.000 0.468 118 D N 1.559 121.956 120.400 -0.006 0.000 2.458 118 D HA -0.035 4.604 4.640 -0.002 0.000 0.243 118 D C 0.799 177.070 176.300 -0.048 0.000 1.146 118 D CA 0.281 54.261 54.000 -0.034 0.000 0.877 118 D CB 0.923 41.670 40.800 -0.089 0.000 1.176 118 D HN -0.190 nan 8.370 nan 0.000 0.461 119 K N 1.756 122.138 120.400 -0.030 0.000 2.281 119 K HA -0.109 4.210 4.320 -0.002 0.000 0.203 119 K C 1.655 178.222 176.600 -0.055 0.000 1.046 119 K CA 0.843 57.112 56.287 -0.031 0.000 0.938 119 K CB -0.313 32.176 32.500 -0.019 0.000 0.737 119 K HN 0.494 nan 8.250 nan 0.000 0.458 120 S N -0.147 115.504 115.700 -0.081 0.000 2.527 120 S HA -0.011 4.457 4.470 -0.002 0.000 0.222 120 S C 1.144 175.684 174.600 -0.100 0.000 0.985 120 S CA -0.352 57.790 58.200 -0.097 0.000 0.921 120 S CB -0.472 62.648 63.200 -0.133 0.000 0.772 120 S HN 0.144 nan 8.310 nan 0.000 0.529 121 C N 3.087 122.327 119.300 -0.101 0.000 2.642 121 C HA 0.247 4.706 4.460 -0.002 0.000 0.420 121 C C 1.848 176.812 174.990 -0.044 0.000 1.349 121 C CA -0.244 58.739 59.018 -0.060 0.000 1.821 121 C CB -0.035 27.644 27.740 -0.102 0.000 2.637 121 C HN 0.568 nan 8.230 nan 0.000 0.605 122 E N 0.584 120.789 120.200 0.008 0.000 2.110 122 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 122 E C 0.110 176.686 176.600 -0.041 0.000 0.988 122 E CA 1.233 57.645 56.400 0.020 0.000 0.804 122 E CB -0.012 29.761 29.700 0.123 0.000 0.745 122 E HN 0.780 nan 8.360 nan 0.000 0.458 123 Y N 0.193 120.289 120.300 -0.340 0.000 2.478 123 Y HA 0.288 4.837 4.550 -0.002 0.000 0.329 123 Y C -0.948 174.780 175.900 -0.287 0.000 0.967 123 Y CA -1.175 56.708 58.100 -0.362 0.000 1.255 123 Y CB 0.716 38.702 38.460 -0.790 0.000 1.103 123 Y HN -0.033 nan 8.280 nan 0.000 0.497 124 C N 6.680 125.875 119.300 -0.174 0.000 2.350 124 C HA 0.330 4.789 4.460 -0.002 0.000 0.348 124 C C 1.120 176.166 174.990 0.093 0.000 1.260 124 C CA -0.529 58.426 59.018 -0.105 0.000 1.966 124 C CB -0.564 27.137 27.740 -0.065 0.000 2.380 124 C HN 1.029 nan 8.230 nan 0.000 0.535 125 F N 2.066 122.156 119.950 0.234 0.000 2.780 125 F HA 0.014 4.539 4.527 -0.002 0.000 0.299 125 F C 2.184 178.142 175.800 0.263 0.000 1.146 125 F CA 0.099 58.269 58.000 0.282 0.000 1.428 125 F CB 0.065 39.294 39.000 0.381 0.000 1.115 125 F HN 0.701 nan 8.300 nan 0.000 0.583 126 D N 0.814 121.418 120.400 0.339 0.000 2.411 126 D HA -0.182 4.457 4.640 -0.002 0.000 0.226 126 D C 0.197 176.542 176.300 0.075 0.000 0.988 126 D CA 0.409 54.550 54.000 0.235 0.000 0.938 126 D CB -0.639 40.248 40.800 0.144 0.000 0.883 126 D HN 0.304 nan 8.370 nan 0.000 0.525 127 E N 1.360 121.590 120.200 0.049 0.000 2.502 127 E HA -0.040 4.309 4.350 -0.002 0.000 0.261 127 E C -1.277 175.268 176.600 -0.092 0.000 0.974 127 E CA -0.993 55.388 56.400 -0.031 0.000 0.936 127 E CB 1.043 30.716 29.700 -0.046 0.000 0.926 127 E HN 0.167 nan 8.360 nan 0.000 0.459 128 P HA -0.183 nan 4.420 nan 0.000 0.218 128 P C 1.377 178.601 177.300 -0.127 0.000 1.149 128 P CA 0.864 63.896 63.100 -0.113 0.000 0.817 128 P CB 0.197 31.853 31.700 -0.073 0.000 0.785 129 L N -0.664 120.498 121.223 -0.103 0.000 2.109 129 L HA -0.042 4.297 4.340 -0.002 0.000 0.207 129 L C 2.259 179.054 176.870 -0.125 0.000 1.086 129 L CA 1.511 56.294 54.840 -0.095 0.000 0.760 129 L CB -1.633 40.386 42.059 -0.068 0.000 0.910 129 L HN -0.167 nan 8.230 nan 0.000 0.437 130 L N -0.351 120.775 121.223 -0.162 0.000 2.201 130 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 130 L C 2.366 179.097 176.870 -0.232 0.000 1.105 130 L CA 1.609 56.342 54.840 -0.179 0.000 0.775 130 L CB -0.810 41.125 42.059 -0.207 0.000 0.913 130 L HN 0.275 nan 8.230 nan 0.000 0.440 131 K N -0.241 119.876 120.400 -0.472 0.000 2.211 131 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 131 K C 1.486 177.823 176.600 -0.439 0.000 1.050 131 K CA 1.266 57.006 56.287 -0.912 0.000 0.945 131 K CB 0.004 32.110 32.500 -0.657 0.000 0.732 131 K HN 0.466 nan 8.250 nan 0.000 0.451 132 R N 0.272 120.644 120.500 -0.214 0.000 2.427 132 R HA 0.050 4.389 4.340 -0.002 0.000 0.262 132 R C 0.731 177.006 176.300 -0.041 0.000 0.943 132 R CA 0.508 56.547 56.100 -0.101 0.000 1.081 132 R CB -0.160 30.093 30.300 -0.079 0.000 1.166 132 R HN -0.068 nan 8.270 nan 0.000 0.534 133 T N -0.975 113.570 114.554 -0.015 0.000 3.272 133 T HA 0.031 4.379 4.350 -0.002 0.000 0.250 133 T C 0.502 175.219 174.700 0.029 0.000 1.082 133 T CA 0.272 62.387 62.100 0.026 0.000 0.968 133 T CB -0.324 68.584 68.868 0.066 0.000 1.015 133 T HN 0.541 nan 8.240 nan 0.000 0.563 134 D N 1.346 121.762 120.400 0.027 0.000 3.786 134 D HA -0.409 4.230 4.640 -0.002 0.000 0.217 134 D C 1.003 177.288 176.300 -0.026 0.000 1.718 134 D CA 2.371 56.381 54.000 0.016 0.000 2.037 134 D CB -1.440 39.363 40.800 0.005 0.000 1.255 134 D HN 0.515 nan 8.370 nan 0.000 0.598 135 K N -1.084 119.270 120.400 -0.076 0.000 2.515 135 K HA -0.090 4.229 4.320 -0.002 0.000 0.196 135 K C 1.748 177.960 176.600 -0.648 0.000 1.038 135 K CA 0.868 57.007 56.287 -0.247 0.000 0.967 135 K CB -0.330 32.080 32.500 -0.150 0.000 0.780 135 K HN 0.481 nan 8.250 nan 0.000 0.483 136 Y N 1.226 121.257 120.300 -0.448 0.000 2.165 136 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 136 Y C 1.600 177.352 175.900 -0.246 0.000 1.155 136 Y CA 1.628 59.524 58.100 -0.341 0.000 1.164 136 Y CB 0.147 38.588 38.460 -0.030 0.000 0.978 136 Y HN -0.039 nan 8.280 nan 0.000 0.513 137 R N -0.422 120.008 120.500 -0.117 0.000 2.280 137 R HA -0.067 4.272 4.340 -0.002 0.000 0.207 137 R C 1.972 178.204 176.300 -0.113 0.000 1.043 137 R CA 1.371 57.423 56.100 -0.079 0.000 1.006 137 R CB -0.707 29.618 30.300 0.042 0.000 0.885 137 R HN 0.556 nan 8.270 nan 0.000 0.467 138 T N -2.867 111.553 114.554 -0.224 0.000 3.081 138 T HA 0.015 4.364 4.350 -0.002 0.000 0.255 138 T C 0.816 175.583 174.700 0.111 0.000 1.113 138 T CA 0.040 62.091 62.100 -0.081 0.000 1.082 138 T CB -0.158 68.658 68.868 -0.086 0.000 0.939 138 T HN 0.112 nan 8.240 nan 0.000 0.506 139 Y N 2.073 122.459 120.300 0.144 0.000 2.346 139 Y HA 0.461 5.009 4.550 -0.002 0.000 0.330 139 Y C 1.133 177.238 175.900 0.342 0.000 1.178 139 Y CA -1.337 56.967 58.100 0.340 0.000 1.331 139 Y CB 0.778 39.364 38.460 0.211 0.000 1.253 139 Y HN 0.041 nan 8.280 nan 0.000 0.529 140 S N 2.079 118.222 115.700 0.739 0.000 2.655 140 S HA 0.108 4.576 4.470 -0.002 0.000 0.265 140 S C 1.076 175.859 174.600 0.306 0.000 1.240 140 S CA -0.934 57.482 58.200 0.360 0.000 0.986 140 S CB 0.975 64.290 63.200 0.193 0.000 0.985 140 S HN 0.572 nan 8.310 nan 0.000 0.562 141 K N 1.263 121.760 120.400 0.162 0.000 2.007 141 K HA 0.064 4.382 4.320 -0.002 0.000 0.206 141 K C 0.049 176.681 176.600 0.053 0.000 1.047 141 K CA 1.303 57.641 56.287 0.085 0.000 0.937 141 K CB -0.160 32.355 32.500 0.026 0.000 0.718 141 K HN 0.417 nan 8.250 nan 0.000 0.438 142 K N 0.839 121.274 120.400 0.058 0.000 2.423 142 K HA 0.112 4.431 4.320 -0.002 0.000 0.234 142 K C 0.298 177.086 176.600 0.313 0.000 1.051 142 K CA -0.115 56.221 56.287 0.082 0.000 1.021 142 K CB 1.042 33.421 32.500 -0.202 0.000 1.474 142 K HN 0.122 nan 8.250 nan 0.000 0.474 143 H N 2.188 121.444 119.070 0.310 0.000 2.307 143 H HA -0.004 4.550 4.556 -0.002 0.000 0.303 143 H C -0.011 175.671 175.328 0.590 0.000 1.073 143 H CA 1.710 58.029 56.048 0.452 0.000 1.338 143 H CB 0.335 30.449 29.762 0.587 0.000 1.389 143 H HN 0.470 nan 8.280 nan 0.000 0.503 144 F N -1.146 119.174 119.950 0.617 0.000 2.713 144 F HA 0.470 4.996 4.527 -0.002 0.000 0.311 144 F C -1.683 174.361 175.800 0.407 0.000 1.141 144 F CA -1.502 56.770 58.000 0.454 0.000 0.939 144 F CB 1.173 40.340 39.000 0.279 0.000 1.325 144 F HN 0.005 nan 8.300 nan 0.000 0.453 145 R N 2.147 122.811 120.500 0.274 0.000 2.686 145 R HA 0.843 5.182 4.340 -0.002 0.000 0.286 145 R C -2.031 174.461 176.300 0.319 0.000 0.969 145 R CA -0.825 55.293 56.100 0.030 0.000 0.898 145 R CB 2.195 31.971 30.300 -0.874 0.000 1.183 145 R HN 0.816 nan 8.270 nan 0.000 0.456 146 I N 3.743 124.557 120.570 0.408 0.000 2.412 146 I HA 0.543 4.712 4.170 -0.002 0.000 0.296 146 I C -0.700 175.756 176.117 0.566 0.000 0.987 146 I CA -0.876 60.658 61.300 0.391 0.000 1.180 146 I CB 1.278 39.480 38.000 0.337 0.000 1.340 146 I HN 0.724 nan 8.210 nan 0.000 0.455 147 F N 3.550 123.689 119.950 0.315 0.000 2.668 147 F HA 0.671 5.197 4.527 -0.002 0.000 0.309 147 F C -0.947 174.959 175.800 0.176 0.000 1.117 147 F CA -1.208 56.959 58.000 0.278 0.000 0.951 147 F CB 1.312 40.363 39.000 0.084 0.000 1.323 147 F HN 0.276 nan 8.300 nan 0.000 0.451 148 R N 1.770 122.277 120.500 0.012 0.000 2.346 148 R HA 0.529 4.868 4.340 -0.002 0.000 0.311 148 R C -1.366 174.970 176.300 0.060 0.000 0.983 148 R CA -0.295 55.602 56.100 -0.339 0.000 0.880 148 R CB 1.530 31.166 30.300 -1.107 0.000 1.100 148 R HN 0.945 nan 8.270 nan 0.000 0.453 149 E N 3.315 123.584 120.200 0.115 0.000 2.256 149 E HA 0.161 4.510 4.350 -0.002 0.000 0.268 149 E C -1.484 175.120 176.600 0.007 0.000 0.877 149 E CA -0.851 55.650 56.400 0.169 0.000 0.757 149 E CB 2.250 32.130 29.700 0.299 0.000 1.183 149 E HN 0.419 nan 8.360 nan 0.000 0.418 150 V N 4.693 124.521 119.914 -0.143 0.000 2.397 150 V HA 0.374 4.493 4.120 -0.002 0.000 0.262 150 V C 0.267 176.223 176.094 -0.230 0.000 1.047 150 V CA 0.320 62.341 62.300 -0.465 0.000 1.003 150 V CB 0.020 31.509 31.823 -0.556 0.000 1.037 150 V HN 0.698 nan 8.190 nan 0.000 0.480 151 G N 7.851 116.534 108.800 -0.195 0.000 2.378 151 G HA2 0.345 4.304 3.960 -0.002 0.000 0.255 151 G HA3 0.345 4.304 3.960 -0.002 0.000 0.255 151 G C -1.728 173.096 174.900 -0.126 0.000 1.270 151 G CA -0.988 44.056 45.100 -0.094 0.000 0.876 151 G HN 0.727 nan 8.290 nan 0.000 0.521 152 P HA 0.086 nan 4.420 nan 0.000 0.290 152 P C -0.112 177.154 177.300 -0.057 0.000 1.584 152 P CA 0.363 63.422 63.100 -0.069 0.000 0.813 152 P CB -0.118 31.556 31.700 -0.042 0.000 1.775 153 K N -0.323 120.034 120.400 -0.071 0.000 2.533 153 K HA 0.186 4.505 4.320 -0.002 0.000 0.202 153 K C 0.332 176.902 176.600 -0.049 0.000 1.096 153 K CA -0.374 55.885 56.287 -0.046 0.000 1.056 153 K CB -0.123 32.358 32.500 -0.032 0.000 0.890 153 K HN -0.229 nan 8.250 nan 0.000 0.552 154 N N 0.605 119.254 118.700 -0.086 0.000 2.741 154 N HA -0.158 4.581 4.740 -0.002 0.000 0.251 154 N C -0.964 174.510 175.510 -0.059 0.000 1.112 154 N CA 1.423 54.428 53.050 -0.076 0.000 0.750 154 N CB -1.612 36.873 38.487 -0.004 0.000 1.119 154 N HN 0.487 nan 8.380 nan 0.000 0.561 155 S N -0.814 114.812 115.700 -0.122 0.000 2.549 155 S HA 0.694 5.162 4.470 -0.002 0.000 0.297 155 S C -0.577 173.906 174.600 -0.194 0.000 1.115 155 S CA -0.725 57.449 58.200 -0.045 0.000 1.059 155 S CB 1.685 64.876 63.200 -0.015 0.000 1.046 155 S HN 0.153 nan 8.310 nan 0.000 0.506 156 Y N 0.964 121.240 120.300 -0.041 0.000 2.328 156 Y HA 0.564 5.112 4.550 -0.002 0.000 0.337 156 Y C -0.180 175.661 175.900 -0.098 0.000 0.966 156 Y CA -0.956 57.097 58.100 -0.079 0.000 1.136 156 Y CB 0.978 39.364 38.460 -0.123 0.000 1.170 156 Y HN 0.564 nan 8.280 nan 0.000 0.470 157 I N 3.179 123.730 120.570 -0.031 0.000 2.377 157 I HA 0.625 4.793 4.170 -0.002 0.000 0.293 157 I C 0.007 175.912 176.117 -0.353 0.000 0.987 157 I CA -0.890 60.286 61.300 -0.207 0.000 1.185 157 I CB 1.577 39.386 38.000 -0.319 0.000 1.341 157 I HN 0.665 nan 8.210 nan 0.000 0.455 158 A N 6.273 128.887 122.820 -0.343 0.000 2.331 158 A HA 0.690 5.009 4.320 -0.002 0.000 0.283 158 A C -1.268 175.891 177.584 -0.707 0.000 1.142 158 A CA -0.026 51.832 52.037 -0.298 0.000 0.812 158 A CB 0.151 19.215 19.000 0.107 0.000 1.074 158 A HN 0.599 nan 8.150 nan 0.000 0.497 159 Y N 0.696 120.656 120.300 -0.566 0.000 2.499 159 Y HA 0.608 5.157 4.550 -0.002 0.000 0.347 159 Y C -0.025 175.589 175.900 -0.478 0.000 0.987 159 Y CA -0.636 57.099 58.100 -0.608 0.000 1.044 159 Y CB 1.967 39.884 38.460 -0.906 0.000 1.245 159 Y HN 0.693 nan 8.280 nan 0.000 0.461 160 I N 1.629 122.122 120.570 -0.128 0.000 2.525 160 I HA 0.486 4.655 4.170 -0.002 0.000 0.301 160 I C -1.034 175.137 176.117 0.090 0.000 0.992 160 I CA -0.585 60.699 61.300 -0.026 0.000 1.162 160 I CB 1.642 39.547 38.000 -0.158 0.000 1.332 160 I HN 0.757 nan 8.210 nan 0.000 0.458 161 E N 4.930 125.245 120.200 0.190 0.000 2.265 161 E HA 0.178 4.527 4.350 -0.002 0.000 0.262 161 E C -1.706 174.954 176.600 0.101 0.000 0.889 161 E CA -0.717 55.764 56.400 0.135 0.000 0.789 161 E CB 1.149 30.993 29.700 0.241 0.000 1.221 161 E HN 0.499 nan 8.360 nan 0.000 0.414 162 D N 2.105 122.469 120.400 -0.059 0.000 2.308 162 D HA 0.109 4.748 4.640 -0.002 0.000 0.251 162 D C -0.020 176.153 176.300 -0.212 0.000 1.127 162 D CA 0.201 54.181 54.000 -0.035 0.000 0.876 162 D CB 0.628 41.360 40.800 -0.113 0.000 1.176 162 D HN 0.589 nan 8.370 nan 0.000 0.446 163 H N 0.985 120.151 119.070 0.160 0.000 3.233 163 H HA 0.112 4.667 4.556 -0.002 0.000 0.263 163 H C 0.225 175.579 175.328 0.042 0.000 1.168 163 H CA -0.161 55.972 56.048 0.142 0.000 1.159 163 H CB 0.510 30.443 29.762 0.286 0.000 1.593 163 H HN 0.372 nan 8.280 nan 0.000 0.580 164 S N -0.108 115.589 115.700 -0.005 0.000 2.601 164 S HA 0.254 4.723 4.470 -0.002 0.000 0.271 164 S C 1.604 176.146 174.600 -0.097 0.000 1.305 164 S CA -0.042 58.028 58.200 -0.216 0.000 1.022 164 S CB 1.972 64.639 63.200 -0.887 0.000 0.940 164 S HN 0.277 nan 8.310 nan 0.000 0.525 165 G N 1.222 109.997 108.800 -0.041 0.000 2.403 165 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.216 165 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.216 165 G C 1.025 175.938 174.900 0.021 0.000 1.154 165 G CA 0.282 45.386 45.100 0.007 0.000 0.784 165 G HN 0.717 nan 8.290 nan 0.000 0.538 166 N N -0.076 118.657 118.700 0.055 0.000 2.353 166 N HA 0.378 5.117 4.740 -0.002 0.000 0.185 166 N C 0.566 176.182 175.510 0.177 0.000 1.098 166 N CA 0.861 53.997 53.050 0.143 0.000 0.872 166 N CB 0.660 39.278 38.487 0.218 0.000 0.970 166 N HN 0.511 nan 8.380 nan 0.000 0.467 167 G N -0.765 108.050 108.800 0.025 0.000 2.770 167 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.686 167 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.686 167 G C -0.883 173.961 174.900 -0.092 0.000 1.180 167 G CA -0.943 44.037 45.100 -0.199 0.000 0.767 167 G HN -0.001 nan 8.290 nan 0.000 0.646 168 T N 1.716 116.080 114.554 -0.315 0.000 2.779 168 T HA 0.680 5.029 4.350 -0.002 0.000 0.280 168 T C -0.557 173.853 174.700 -0.483 0.000 0.987 168 T CA -0.198 61.785 62.100 -0.196 0.000 0.966 168 T CB 0.953 69.735 68.868 -0.144 0.000 0.933 168 T HN 0.490 nan 8.240 nan 0.000 0.442 169 F N 1.585 121.464 119.950 -0.118 0.000 2.482 169 F HA 0.563 5.089 4.527 -0.002 0.000 0.331 169 F C -0.083 175.623 175.800 -0.158 0.000 1.115 169 F CA -1.186 56.748 58.000 -0.110 0.000 0.955 169 F CB 1.517 40.473 39.000 -0.073 0.000 1.136 169 F HN 0.181 nan 8.300 nan 0.000 0.452 170 V N 4.047 123.965 119.914 0.007 0.000 2.328 170 V HA 0.254 4.372 4.120 -0.002 0.000 0.278 170 V C -0.170 175.916 176.094 -0.013 0.000 1.021 170 V CA -1.214 61.053 62.300 -0.055 0.000 0.838 170 V CB 0.858 32.614 31.823 -0.113 0.000 0.999 170 V HN 0.865 nan 8.190 nan 0.000 0.447 171 N N 4.204 122.891 118.700 -0.022 0.000 2.688 171 N HA -0.233 4.506 4.740 -0.002 0.000 0.258 171 N C 0.943 176.457 175.510 0.008 0.000 1.016 171 N CA 1.139 54.178 53.050 -0.018 0.000 0.747 171 N CB -0.781 37.690 38.487 -0.026 0.000 0.895 171 N HN 1.016 nan 8.380 nan 0.000 0.543 172 T N -1.857 112.713 114.554 0.026 0.000 12.493 172 T HA -0.274 4.074 4.350 -0.002 0.000 0.412 172 T C 0.210 175.017 174.700 0.180 0.000 1.492 172 T CA 1.760 63.882 62.100 0.037 0.000 2.445 172 T CB -0.757 68.109 68.868 -0.002 0.000 2.784 172 T HN 0.622 nan 8.240 nan 0.000 0.755 173 E N 1.993 122.268 120.200 0.125 0.000 2.417 173 E HA 0.324 4.673 4.350 -0.002 0.000 0.261 173 E C -0.059 176.616 176.600 0.124 0.000 1.000 173 E CA -0.304 56.166 56.400 0.117 0.000 0.919 173 E CB 0.566 30.287 29.700 0.035 0.000 0.955 173 E HN 0.354 nan 8.360 nan 0.000 0.455 174 L N 4.457 125.730 121.223 0.084 0.000 2.367 174 L HA -0.014 4.325 4.340 -0.002 0.000 0.275 174 L C 0.647 177.388 176.870 -0.215 0.000 1.129 174 L CA 0.268 54.957 54.840 -0.252 0.000 0.839 174 L CB 1.173 43.080 42.059 -0.253 0.000 1.133 174 L HN 0.440 nan 8.230 nan 0.000 0.453 175 V N 4.394 124.135 119.914 -0.287 0.000 2.283 175 V HA 0.249 4.368 4.120 -0.002 0.000 0.243 175 V C 1.174 177.169 176.094 -0.165 0.000 1.039 175 V CA 1.126 63.314 62.300 -0.187 0.000 1.016 175 V CB -1.491 30.226 31.823 -0.178 0.000 0.650 175 V HN 1.234 nan 8.190 nan 0.000 0.449 176 G N 0.518 109.193 108.800 -0.207 0.000 2.911 176 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.686 176 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.686 176 G C -0.562 174.258 174.900 -0.133 0.000 1.136 176 G CA -0.266 44.742 45.100 -0.154 0.000 0.764 176 G HN 0.535 nan 8.290 nan 0.000 0.626 177 K N 1.035 121.371 120.400 -0.108 0.000 2.440 177 K HA 0.421 4.740 4.320 -0.002 0.000 0.275 177 K C 1.668 178.212 176.600 -0.094 0.000 1.082 177 K CA 2.178 58.414 56.287 -0.085 0.000 1.135 177 K CB -0.291 32.185 32.500 -0.039 0.000 0.864 177 K HN 2.415 nan 8.250 nan 0.000 0.479 178 G N 3.195 111.892 108.800 -0.172 0.000 2.176 178 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.253 178 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.253 178 G C -0.274 174.544 174.900 -0.137 0.000 0.979 178 G CA 0.386 45.392 45.100 -0.158 0.000 0.641 178 G HN 0.570 nan 8.290 nan 0.000 0.530 179 K N 0.695 121.015 120.400 -0.133 0.000 2.087 179 K HA 0.610 4.928 4.320 -0.002 0.000 0.255 179 K C 0.713 177.268 176.600 -0.075 0.000 0.988 179 K CA -0.483 55.754 56.287 -0.085 0.000 0.915 179 K CB 1.416 33.872 32.500 -0.072 0.000 1.043 179 K HN 0.677 nan 8.250 nan 0.000 0.457 180 R N 0.457 120.945 120.500 -0.021 0.000 2.888 180 R HA 0.651 4.990 4.340 -0.002 0.000 0.266 180 R C -0.652 175.674 176.300 0.043 0.000 1.020 180 R CA -1.115 55.004 56.100 0.031 0.000 0.963 180 R CB 1.886 32.237 30.300 0.084 0.000 1.197 180 R HN 0.809 nan 8.270 nan 0.000 0.481 181 R N -0.756 119.789 120.500 0.075 0.000 2.664 181 R HA 0.438 4.777 4.340 -0.002 0.000 0.266 181 R C -3.073 173.243 176.300 0.027 0.000 1.046 181 R CA -1.957 54.179 56.100 0.061 0.000 0.885 181 R CB 1.640 31.929 30.300 -0.019 0.000 1.254 181 R HN 0.407 nan 8.270 nan 0.000 0.465 182 P HA -0.030 nan 4.420 nan 0.000 0.266 182 P C -0.928 176.209 177.300 -0.273 0.000 1.195 182 P CA -0.301 62.610 63.100 -0.315 0.000 0.768 182 P CB 0.644 32.199 31.700 -0.243 0.000 0.838 183 L N 4.274 125.273 121.223 -0.373 0.000 2.301 183 L HA 0.355 4.694 4.340 -0.002 0.000 0.278 183 L C -0.008 176.725 176.870 -0.229 0.000 1.022 183 L CA -0.525 54.069 54.840 -0.411 0.000 0.854 183 L CB -0.163 41.446 42.059 -0.749 0.000 1.226 183 L HN 0.187 nan 8.230 nan 0.000 0.429 184 N N 2.237 120.888 118.700 -0.081 0.000 2.408 184 N HA 0.133 4.872 4.740 -0.002 0.000 0.260 184 N C -0.145 175.500 175.510 0.225 0.000 1.242 184 N CA -0.412 52.676 53.050 0.064 0.000 0.959 184 N CB 0.331 38.828 38.487 0.016 0.000 1.201 184 N HN 0.547 nan 8.380 nan 0.000 0.511 185 N N 0.695 119.510 118.700 0.191 0.000 2.395 185 N HA -0.085 4.654 4.740 -0.002 0.000 0.246 185 N C 0.212 175.749 175.510 0.045 0.000 1.246 185 N CA 0.566 53.706 53.050 0.150 0.000 0.879 185 N CB 0.034 38.605 38.487 0.140 0.000 1.098 185 N HN 0.626 nan 8.380 nan 0.000 0.444 186 N N 0.714 119.313 118.700 -0.169 0.000 2.735 186 N HA -0.242 4.497 4.740 -0.002 0.000 0.248 186 N C -1.306 174.090 175.510 -0.190 0.000 1.083 186 N CA 0.177 53.020 53.050 -0.344 0.000 0.703 186 N CB -0.839 37.619 38.487 -0.047 0.000 1.005 186 N HN 0.393 nan 8.380 nan 0.000 0.550 187 S N 0.826 116.461 115.700 -0.108 0.000 2.537 187 S HA 0.187 4.655 4.470 -0.002 0.000 0.275 187 S C -0.081 174.460 174.600 -0.099 0.000 1.272 187 S CA -0.314 57.843 58.200 -0.072 0.000 1.050 187 S CB 1.527 64.691 63.200 -0.060 0.000 0.961 187 S HN 0.192 nan 8.310 nan 0.000 0.496 188 E N 2.159 122.306 120.200 -0.088 0.000 2.146 188 E HA 0.302 4.650 4.350 -0.002 0.000 0.282 188 E C -0.750 175.796 176.600 -0.089 0.000 0.989 188 E CA -0.230 56.123 56.400 -0.079 0.000 0.799 188 E CB 0.919 30.578 29.700 -0.068 0.000 1.088 188 E HN 0.493 nan 8.360 nan 0.000 0.397 189 I N 2.846 123.357 120.570 -0.098 0.000 2.315 189 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 189 I C 0.030 176.036 176.117 -0.184 0.000 1.006 189 I CA -0.384 60.812 61.300 -0.173 0.000 1.265 189 I CB 1.313 39.172 38.000 -0.236 0.000 1.387 189 I HN 0.439 nan 8.210 nan 0.000 0.475 190 A N 7.787 130.541 122.820 -0.110 0.000 2.350 190 A HA 0.875 5.194 4.320 -0.002 0.000 0.324 190 A C -0.799 176.827 177.584 0.071 0.000 1.118 190 A CA -0.576 51.423 52.037 -0.064 0.000 0.783 190 A CB 1.136 20.107 19.000 -0.047 0.000 1.236 190 A HN 0.678 nan 8.150 nan 0.000 0.457 191 L N 1.638 122.878 121.223 0.028 0.000 2.346 191 L HA 0.450 4.789 4.340 -0.002 0.000 0.276 191 L C 1.083 178.187 176.870 0.390 0.000 1.006 191 L CA -0.409 54.536 54.840 0.175 0.000 0.817 191 L CB 1.646 43.582 42.059 -0.205 0.000 1.272 191 L HN 1.024 nan 8.230 nan 0.000 0.421 192 S N 1.172 117.231 115.700 0.599 0.000 1.980 192 S HA -0.251 4.218 4.470 -0.002 0.000 0.219 192 S C 0.136 174.952 174.600 0.359 0.000 1.055 192 S CA 1.531 60.034 58.200 0.505 0.000 1.668 192 S CB -0.942 62.485 63.200 0.378 0.000 2.236 192 S HN 0.533 nan 8.310 nan 0.000 0.569 193 L N 0.547 121.826 121.223 0.095 0.000 2.342 193 L HA 0.505 4.844 4.340 -0.002 0.000 0.271 193 L C 1.352 177.739 176.870 -0.805 0.000 1.008 193 L CA 0.245 54.932 54.840 -0.255 0.000 0.818 193 L CB 1.732 43.710 42.059 -0.134 0.000 1.296 193 L HN 0.216 nan 8.230 nan 0.000 0.427 194 S N 1.519 116.523 115.700 -1.160 0.000 2.370 194 S HA -0.117 4.352 4.470 -0.002 0.000 0.226 194 S C 1.785 176.086 174.600 -0.499 0.000 1.033 194 S CA 1.323 58.835 58.200 -1.148 0.000 1.011 194 S CB 0.021 62.827 63.200 -0.657 0.000 0.852 194 S HN 0.579 nan 8.310 nan 0.000 0.457 195 R N 1.510 121.818 120.500 -0.319 0.000 2.275 195 R HA 0.160 4.499 4.340 -0.002 0.000 0.199 195 R C 0.769 176.984 176.300 -0.142 0.000 0.989 195 R CA 0.053 56.044 56.100 -0.181 0.000 1.016 195 R CB -0.883 29.341 30.300 -0.126 0.000 0.918 195 R HN 0.550 nan 8.270 nan 0.000 0.473 196 N N 2.318 120.927 118.700 -0.153 0.000 2.819 196 N HA -0.026 4.713 4.740 -0.002 0.000 0.284 196 N C -0.959 174.480 175.510 -0.120 0.000 1.196 196 N CA 0.146 53.142 53.050 -0.090 0.000 1.114 196 N CB 0.207 38.678 38.487 -0.028 0.000 1.437 196 N HN 0.018 nan 8.380 nan 0.000 0.518 197 K N 1.427 121.752 120.400 -0.125 0.000 2.368 197 K HA 0.107 4.426 4.320 -0.002 0.000 0.282 197 K C 0.642 177.088 176.600 -0.256 0.000 1.035 197 K CA -0.442 55.750 56.287 -0.158 0.000 0.973 197 K CB 1.910 34.347 32.500 -0.105 0.000 0.957 197 K HN 0.130 nan 8.250 nan 0.000 0.474 198 V N 2.858 122.516 119.914 -0.427 0.000 2.996 198 V HA 0.199 4.318 4.120 -0.002 0.000 0.235 198 V C -0.137 175.437 176.094 -0.867 0.000 1.205 198 V CA 0.399 62.178 62.300 -0.868 0.000 1.225 198 V CB 0.143 31.111 31.823 -1.426 0.000 0.995 198 V HN 0.563 nan 8.190 nan 0.000 0.484 199 F N -0.698 119.104 119.950 -0.247 0.000 2.577 199 F HA 0.704 5.230 4.527 -0.002 0.000 0.318 199 F C -0.542 175.210 175.800 -0.080 0.000 1.065 199 F CA -1.171 56.752 58.000 -0.128 0.000 0.929 199 F CB 2.121 41.027 39.000 -0.156 0.000 1.237 199 F HN -0.297 nan 8.300 nan 0.000 0.468 200 V N 2.164 122.218 119.914 0.232 0.000 2.459 200 V HA 0.318 4.437 4.120 -0.002 0.000 0.295 200 V C -0.894 175.153 176.094 -0.078 0.000 1.029 200 V CA -0.876 61.416 62.300 -0.012 0.000 0.874 200 V CB 1.630 33.389 31.823 -0.106 0.000 0.985 200 V HN 0.571 nan 8.190 nan 0.000 0.438 201 F N 5.260 124.980 119.950 -0.382 0.000 2.420 201 F HA 0.754 5.280 4.527 -0.002 0.000 0.342 201 F C -0.975 174.511 175.800 -0.522 0.000 1.113 201 F CA -0.875 56.936 58.000 -0.316 0.000 1.059 201 F CB 0.923 39.795 39.000 -0.213 0.000 1.128 201 F HN 0.364 nan 8.300 nan 0.000 0.475 202 F N 4.773 124.259 119.950 -0.772 0.000 2.518 202 F HA 0.215 4.741 4.527 -0.002 0.000 0.323 202 F C -0.115 175.192 175.800 -0.822 0.000 1.129 202 F CA -1.040 56.620 58.000 -0.567 0.000 0.920 202 F CB 1.198 40.049 39.000 -0.249 0.000 1.160 202 F HN 0.388 nan 8.300 nan 0.000 0.440 203 D N 4.158 124.382 120.400 -0.294 0.000 2.348 203 D HA 0.163 4.802 4.640 -0.002 0.000 0.253 203 D C 0.563 176.861 176.300 -0.003 0.000 1.161 203 D CA 0.268 54.212 54.000 -0.092 0.000 0.876 203 D CB 1.225 42.095 40.800 0.117 0.000 1.160 203 D HN 0.605 nan 8.370 nan 0.000 0.459 204 L N 2.457 123.690 121.223 0.016 0.000 2.554 204 L HA 0.036 4.375 4.340 -0.002 0.000 0.225 204 L C 1.100 178.005 176.870 0.059 0.000 1.104 204 L CA 0.331 55.185 54.840 0.024 0.000 0.866 204 L CB 0.256 42.315 42.059 -0.001 0.000 1.047 204 L HN 0.318 nan 8.230 nan 0.000 0.468 205 T N -0.369 114.245 114.554 0.099 0.000 3.591 205 T HA 0.252 4.600 4.350 -0.002 0.000 0.232 205 T C 0.943 175.687 174.700 0.073 0.000 1.116 205 T CA -0.029 62.121 62.100 0.082 0.000 1.063 205 T CB 0.481 69.408 68.868 0.099 0.000 1.227 205 T HN -0.094 nan 8.240 nan 0.000 0.685 206 V N -0.010 119.940 119.914 0.060 0.000 3.444 206 V HA 0.192 4.311 4.120 -0.002 0.000 0.210 206 V C 0.803 176.934 176.094 0.062 0.000 1.217 206 V CA 0.109 62.447 62.300 0.063 0.000 1.302 206 V CB 0.329 32.191 31.823 0.064 0.000 1.341 206 V HN 0.410 nan 8.190 nan 0.000 0.522 207 D N 1.520 121.953 120.400 0.055 0.000 3.058 207 D HA 0.170 4.809 4.640 -0.002 0.000 0.272 207 D C -0.574 175.766 176.300 0.066 0.000 1.350 207 D CA -0.013 54.031 54.000 0.072 0.000 0.863 207 D CB 0.226 41.064 40.800 0.063 0.000 1.064 207 D HN 0.310 nan 8.370 nan 0.000 0.488 208 D N 0.980 121.406 120.400 0.043 0.000 2.371 208 D HA -0.016 4.623 4.640 -0.002 0.000 0.256 208 D C 1.245 177.551 176.300 0.010 0.000 1.193 208 D CA 0.191 54.201 54.000 0.016 0.000 0.881 208 D CB 0.964 41.758 40.800 -0.010 0.000 1.143 208 D HN -0.054 nan 8.370 nan 0.000 0.473 209 Q N 2.107 121.934 119.800 0.045 0.000 2.424 209 Q HA -0.002 4.337 4.340 -0.002 0.000 0.204 209 Q C 1.671 177.675 176.000 0.007 0.000 0.933 209 Q CA 0.219 56.092 55.803 0.116 0.000 0.929 209 Q CB 0.122 28.937 28.738 0.128 0.000 1.037 209 Q HN 0.447 nan 8.270 nan 0.000 0.511 210 S N 0.898 116.565 115.700 -0.054 0.000 2.419 210 S HA -0.100 4.369 4.470 -0.002 0.000 0.235 210 S C 2.084 176.594 174.600 -0.150 0.000 1.019 210 S CA 1.032 59.188 58.200 -0.074 0.000 0.982 210 S CB -0.215 62.952 63.200 -0.055 0.000 0.789 210 S HN 0.190 nan 8.310 nan 0.000 0.490 211 V N -0.043 119.684 119.914 -0.311 0.000 2.720 211 V HA -0.131 3.987 4.120 -0.002 0.000 0.256 211 V C 0.497 176.321 176.094 -0.451 0.000 1.082 211 V CA 1.128 63.160 62.300 -0.447 0.000 1.101 211 V CB -1.032 30.405 31.823 -0.642 0.000 0.693 211 V HN 0.493 nan 8.190 nan 0.000 0.479 212 Y N 0.416 120.680 120.300 -0.060 0.000 2.420 212 Y HA 0.529 5.078 4.550 -0.002 0.000 0.334 212 Y C -1.947 173.815 175.900 -0.230 0.000 1.094 212 Y CA -3.361 54.622 58.100 -0.194 0.000 1.126 212 Y CB 0.427 38.734 38.460 -0.254 0.000 1.217 212 Y HN -0.053 nan 8.280 nan 0.000 0.462 213 P HA 0.053 nan 4.420 nan 0.000 0.269 213 P C -0.199 176.991 177.300 -0.184 0.000 1.215 213 P CA -0.244 62.752 63.100 -0.173 0.000 0.780 213 P CB 1.389 32.955 31.700 -0.223 0.000 0.898 214 K N 2.228 122.559 120.400 -0.114 0.000 2.009 214 K HA -0.158 4.160 4.320 -0.002 0.000 0.210 214 K C 2.220 178.741 176.600 -0.132 0.000 1.049 214 K CA 2.386 58.617 56.287 -0.092 0.000 0.929 214 K CB -1.344 31.128 32.500 -0.046 0.000 0.714 214 K HN 0.533 nan 8.250 nan 0.000 0.440 215 A N 0.573 123.312 122.820 -0.134 0.000 1.978 215 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 215 A C 2.186 179.564 177.584 -0.344 0.000 1.170 215 A CA 1.576 53.552 52.037 -0.100 0.000 0.636 215 A CB -0.612 18.451 19.000 0.106 0.000 0.810 215 A HN 0.323 nan 8.150 nan 0.000 0.448 216 L N -1.110 119.673 121.223 -0.734 0.000 2.068 216 L HA -0.057 4.282 4.340 -0.002 0.000 0.204 216 L C 2.583 179.278 176.870 -0.291 0.000 1.076 216 L CA 1.171 55.491 54.840 -0.868 0.000 0.753 216 L CB -0.220 41.218 42.059 -1.035 0.000 0.910 216 L HN 0.289 nan 8.230 nan 0.000 0.439 217 R N -0.041 120.324 120.500 -0.226 0.000 2.193 217 R HA -0.138 4.201 4.340 -0.002 0.000 0.229 217 R C 1.492 177.742 176.300 -0.084 0.000 1.110 217 R CA 1.266 57.303 56.100 -0.106 0.000 0.988 217 R CB -0.320 29.942 30.300 -0.065 0.000 0.871 217 R HN 0.453 nan 8.270 nan 0.000 0.458 218 D N 0.222 120.560 120.400 -0.104 0.000 2.234 218 D HA -0.093 4.546 4.640 -0.002 0.000 0.205 218 D C 1.182 177.405 176.300 -0.128 0.000 0.962 218 D CA 1.064 55.013 54.000 -0.085 0.000 0.855 218 D CB 0.184 40.948 40.800 -0.059 0.000 0.951 218 D HN 0.370 nan 8.370 nan 0.000 0.500 219 E N -1.359 118.712 120.200 -0.214 0.000 2.447 219 E HA 0.081 4.430 4.350 -0.002 0.000 0.204 219 E C -0.274 175.936 176.600 -0.651 0.000 0.977 219 E CA 0.066 56.184 56.400 -0.470 0.000 0.950 219 E CB 0.872 30.180 29.700 -0.652 0.000 0.975 219 E HN 0.252 nan 8.360 nan 0.000 0.496 220 Y N -0.087 120.187 120.300 -0.044 0.000 2.492 220 Y HA 0.441 4.989 4.550 -0.002 0.000 0.346 220 Y C -0.346 175.527 175.900 -0.046 0.000 0.997 220 Y CA -0.972 57.105 58.100 -0.039 0.000 1.025 220 Y CB 1.723 40.132 38.460 -0.086 0.000 1.263 220 Y HN -0.192 nan 8.280 nan 0.000 0.454 221 I N 4.253 124.946 120.570 0.204 0.000 2.336 221 I HA 0.284 4.453 4.170 -0.002 0.000 0.292 221 I C -0.589 175.608 176.117 0.133 0.000 0.991 221 I CA -0.658 60.728 61.300 0.144 0.000 1.227 221 I CB 0.906 39.002 38.000 0.159 0.000 1.366 221 I HN 0.415 nan 8.210 nan 0.000 0.466 222 M N 4.816 124.424 119.600 0.012 0.000 2.180 222 M HA 0.304 4.783 4.480 -0.002 0.000 0.358 222 M C 0.177 176.516 176.300 0.064 0.000 1.233 222 M CA 0.432 55.685 55.300 -0.078 0.000 1.114 222 M CB 1.055 33.449 32.600 -0.342 0.000 1.594 222 M HN 0.609 nan 8.290 nan 0.000 0.467 223 S N 2.114 117.855 115.700 0.068 0.000 3.362 223 S HA 0.532 5.000 4.470 -0.002 0.000 0.235 223 S C -0.118 174.531 174.600 0.081 0.000 1.026 223 S CA -0.568 57.711 58.200 0.130 0.000 1.257 223 S CB 0.880 64.233 63.200 0.255 0.000 1.187 223 S HN 0.540 nan 8.310 nan 0.000 0.660 224 K N 2.265 122.712 120.400 0.078 0.000 2.276 224 K HA 0.217 4.536 4.320 -0.002 0.000 0.259 224 K C -0.243 176.382 176.600 0.042 0.000 1.001 224 K CA 0.220 56.544 56.287 0.062 0.000 0.927 224 K CB -0.252 32.283 32.500 0.058 0.000 0.969 224 K HN 0.562 nan 8.250 nan 0.000 0.490 225 T N 2.629 117.212 114.554 0.049 0.000 2.851 225 T HA 0.269 4.618 4.350 -0.002 0.000 0.298 225 T C 0.833 175.548 174.700 0.024 0.000 0.977 225 T CA -0.419 61.705 62.100 0.039 0.000 1.126 225 T CB 0.272 69.169 68.868 0.048 0.000 0.916 225 T HN 0.232 nan 8.240 nan 0.000 0.529 234 V N 3.559 123.480 119.914 0.012 0.000 2.487 234 V HA 0.688 4.806 4.120 -0.002 0.000 0.298 234 V C -1.066 175.027 176.094 -0.001 0.000 1.028 234 V CA -0.399 61.902 62.300 0.002 0.000 0.860 234 V CB 1.496 33.310 31.823 -0.015 0.000 0.991 234 V HN 0.449 nan 8.190 nan 0.000 0.427 235 K N 4.983 125.376 120.400 -0.011 0.000 2.203 235 K HA 0.545 4.864 4.320 -0.002 0.000 0.251 235 K C -1.047 175.502 176.600 -0.085 0.000 0.944 235 K CA -0.921 55.350 56.287 -0.027 0.000 0.829 235 K CB 2.277 34.772 32.500 -0.010 0.000 1.125 235 K HN 0.628 nan 8.250 nan 0.000 0.430 236 L N 2.006 123.173 121.223 -0.094 0.000 2.380 236 L HA 0.416 4.755 4.340 -0.002 0.000 0.273 236 L C -0.770 175.960 176.870 -0.233 0.000 1.138 236 L CA 0.623 55.352 54.840 -0.184 0.000 0.832 236 L CB 0.796 42.754 42.059 -0.168 0.000 1.124 236 L HN 0.794 nan 8.230 nan 0.000 0.454 237 A N 4.004 126.603 122.820 -0.368 0.000 2.566 237 A HA 0.826 5.145 4.320 -0.002 0.000 0.292 237 A C -1.582 175.719 177.584 -0.471 0.000 1.112 237 A CA -0.518 51.342 52.037 -0.295 0.000 0.707 237 A CB 0.921 19.776 19.000 -0.243 0.000 1.302 237 A HN 0.554 nan 8.150 nan 0.000 0.409 238 F N 0.443 120.445 119.950 0.087 0.000 2.551 238 F HA 0.384 4.910 4.527 -0.002 0.000 0.316 238 F C 0.372 176.299 175.800 0.212 0.000 1.089 238 F CA -0.379 57.693 58.000 0.119 0.000 0.915 238 F CB 2.044 41.078 39.000 0.057 0.000 1.186 238 F HN 0.568 nan 8.300 nan 0.000 0.456 239 E N 3.078 123.489 120.200 0.350 0.000 2.351 239 E HA 0.116 4.464 4.350 -0.002 0.000 0.266 239 E C 0.713 177.358 176.600 0.075 0.000 1.031 239 E CA -0.204 56.281 56.400 0.142 0.000 0.911 239 E CB 0.864 30.621 29.700 0.096 0.000 0.986 239 E HN 0.620 nan 8.360 nan 0.000 0.446 240 R N 2.738 123.220 120.500 -0.029 0.000 2.103 240 R HA -0.219 4.120 4.340 -0.002 0.000 0.242 240 R C 1.610 177.900 176.300 -0.017 0.000 1.142 240 R CA 1.752 57.839 56.100 -0.021 0.000 0.960 240 R CB -0.106 30.157 30.300 -0.063 0.000 0.858 240 R HN 0.407 nan 8.270 nan 0.000 0.439 241 K N -0.552 119.830 120.400 -0.030 0.000 2.020 241 K HA -0.034 4.284 4.320 -0.002 0.000 0.206 241 K C 2.192 178.793 176.600 0.002 0.000 1.038 241 K CA 1.731 58.006 56.287 -0.019 0.000 0.947 241 K CB -0.240 32.242 32.500 -0.029 0.000 0.744 241 K HN 0.232 nan 8.250 nan 0.000 0.442 242 T N -1.435 113.129 114.554 0.017 0.000 3.055 242 T HA -0.062 4.287 4.350 -0.002 0.000 0.265 242 T C 1.207 175.944 174.700 0.061 0.000 1.111 242 T CA 0.387 62.508 62.100 0.035 0.000 1.118 242 T CB -0.759 68.133 68.868 0.041 0.000 0.909 242 T HN 0.383 nan 8.240 nan 0.000 0.501 243 C N 1.866 121.219 119.300 0.088 0.000 4.056 243 C HA -0.134 4.325 4.460 -0.002 0.000 0.302 243 C C 0.208 175.343 174.990 0.241 0.000 1.356 243 C CA 0.223 59.327 59.018 0.144 0.000 2.074 243 C CB -2.452 25.308 27.740 0.034 0.000 1.328 243 C HN 0.800 nan 8.230 nan 0.000 0.684 244 K N 1.376 121.921 120.400 0.242 0.000 2.182 244 K HA 0.526 4.845 4.320 -0.002 0.000 0.262 244 K C 0.143 176.834 176.600 0.152 0.000 0.957 244 K CA -0.634 55.768 56.287 0.191 0.000 0.842 244 K CB 0.729 33.299 32.500 0.115 0.000 1.099 244 K HN 0.555 nan 8.250 nan 0.000 0.438 245 K N 2.142 122.566 120.400 0.040 0.000 2.448 245 K HA 0.116 4.435 4.320 -0.002 0.000 0.278 245 K C -0.159 176.344 176.600 -0.162 0.000 1.009 245 K CA -0.345 55.787 56.287 -0.258 0.000 0.995 245 K CB 0.701 33.074 32.500 -0.211 0.000 0.917 245 K HN 0.417 nan 8.250 nan 0.000 0.481 246 V N -1.656 118.115 119.914 -0.239 0.000 3.130 246 V HA 0.857 4.976 4.120 -0.002 0.000 0.310 246 V C -0.965 175.008 176.094 -0.201 0.000 1.158 246 V CA -1.291 60.915 62.300 -0.157 0.000 1.029 246 V CB 1.858 33.614 31.823 -0.113 0.000 1.057 246 V HN 0.784 nan 8.190 nan 0.000 0.436 247 A N 1.991 124.725 122.820 -0.143 0.000 2.340 247 A HA 0.946 5.265 4.320 -0.002 0.000 0.331 247 A C -0.694 176.821 177.584 -0.115 0.000 1.140 247 A CA -0.772 51.190 52.037 -0.125 0.000 0.801 247 A CB 1.024 19.975 19.000 -0.083 0.000 1.234 247 A HN 0.953 nan 8.150 nan 0.000 0.469 248 I N 1.772 122.285 120.570 -0.096 0.000 2.468 248 I HA 0.449 4.618 4.170 -0.002 0.000 0.284 248 I C 0.771 176.891 176.117 0.005 0.000 1.038 248 I CA -0.590 60.681 61.300 -0.048 0.000 1.083 248 I CB 1.574 39.529 38.000 -0.075 0.000 1.223 248 I HN 0.873 nan 8.210 nan 0.000 0.443 249 R N 6.506 127.019 120.500 0.023 0.000 2.438 249 R HA 0.761 5.100 4.340 -0.002 0.000 0.287 249 R C -0.792 175.521 176.300 0.022 0.000 1.077 249 R CA 0.121 56.234 56.100 0.021 0.000 1.034 249 R CB 0.226 30.537 30.300 0.018 0.000 0.993 249 R HN 0.663 nan 8.270 nan 0.000 0.459 250 I N 2.182 122.743 120.570 -0.015 0.000 2.545 250 I HA 0.429 4.598 4.170 -0.002 0.000 0.292 250 I C 0.061 176.143 176.117 -0.058 0.000 1.040 250 I CA -0.581 60.647 61.300 -0.119 0.000 1.068 250 I CB 2.057 39.984 38.000 -0.123 0.000 1.251 250 I HN 0.569 nan 8.210 nan 0.000 0.424 251 I N 2.451 122.996 120.570 -0.041 0.000 4.300 251 I HA 0.310 4.479 4.170 -0.002 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 0.146 38.246 38.000 0.165 0.000 1.514 251 I HN 0.847 nan 8.210 nan 0.000 0.462 252 S N -1.231 114.501 115.700 0.053 0.000 2.615 252 S HA 0.289 4.758 4.470 -0.002 0.000 0.272 252 S C -1.198 173.395 174.600 -0.011 0.000 1.112 252 S CA -1.153 57.054 58.200 0.012 0.000 0.985 252 S CB 0.273 63.492 63.200 0.031 0.000 1.205 252 S HN 0.176 nan 8.310 nan 0.000 0.469 269 N N 0.629 119.353 118.700 0.039 0.000 2.290 269 N HA -0.001 4.737 4.740 -0.002 0.000 0.179 269 N C 0.854 176.348 175.510 -0.026 0.000 1.016 269 N CA 0.762 53.816 53.050 0.005 0.000 0.871 269 N CB 0.418 38.903 38.487 -0.004 0.000 0.987 269 N HN 0.086 nan 8.380 nan 0.000 0.431 270 V N 1.700 121.594 119.914 -0.032 0.000 2.159 270 V HA 0.089 4.207 4.120 -0.002 0.000 0.296 270 V C 1.056 177.045 176.094 -0.176 0.000 1.762 270 V CA 0.537 62.777 62.300 -0.099 0.000 1.708 270 V CB -0.476 31.289 31.823 -0.097 0.000 1.484 270 V HN 0.344 nan 8.190 nan 0.000 0.512 271 E N 0.356 120.474 120.200 -0.136 0.000 2.583 271 E HA -0.010 4.338 4.350 -0.002 0.000 0.204 271 E C 1.683 178.151 176.600 -0.220 0.000 0.860 271 E CA 0.814 57.120 56.400 -0.156 0.000 1.473 271 E CB 0.884 30.613 29.700 0.048 0.000 1.469 271 E HN 0.561 nan 8.360 nan 0.000 0.788 272 T N 1.138 115.609 114.554 -0.138 0.000 3.088 272 T HA 0.028 4.376 4.350 -0.002 0.000 0.259 272 T C 1.463 176.072 174.700 -0.152 0.000 1.122 272 T CA 0.645 62.664 62.100 -0.134 0.000 1.095 272 T CB 0.204 69.025 68.868 -0.078 0.000 0.930 272 T HN 0.172 nan 8.240 nan 0.000 0.508 273 E N 0.891 120.996 120.200 -0.158 0.000 2.204 273 E HA -0.121 4.227 4.350 -0.002 0.000 0.195 273 E C 1.638 178.129 176.600 -0.182 0.000 0.990 273 E CA 0.734 57.043 56.400 -0.150 0.000 0.821 273 E CB 0.007 29.626 29.700 -0.135 0.000 0.750 273 E HN 0.323 nan 8.360 nan 0.000 0.477 274 I N 1.410 121.816 120.570 -0.273 0.000 2.286 274 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 274 I C 2.230 178.190 176.117 -0.262 0.000 1.104 274 I CA 0.969 62.068 61.300 -0.334 0.000 1.397 274 I CB -1.216 36.368 38.000 -0.693 0.000 1.072 274 I HN 0.133 nan 8.210 nan 0.000 0.417 275 E N 1.106 121.155 120.200 -0.252 0.000 2.070 275 E HA -0.204 4.145 4.350 -0.002 0.000 0.197 275 E C 2.329 178.864 176.600 -0.108 0.000 1.004 275 E CA 1.335 57.639 56.400 -0.159 0.000 0.805 275 E CB -0.293 29.331 29.700 -0.127 0.000 0.744 275 E HN 0.509 nan 8.360 nan 0.000 0.451 276 I N 0.739 121.242 120.570 -0.110 0.000 2.361 276 I HA -0.252 3.917 4.170 -0.002 0.000 0.251 276 I C 2.404 178.470 176.117 -0.084 0.000 1.133 276 I CA 0.770 62.014 61.300 -0.092 0.000 1.413 276 I CB -0.235 37.703 38.000 -0.103 0.000 1.073 276 I HN 0.021 nan 8.210 nan 0.000 0.424 277 L N 0.421 121.592 121.223 -0.087 0.000 2.156 277 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 277 L C 2.541 179.404 176.870 -0.012 0.000 1.095 277 L CA 1.083 55.893 54.840 -0.050 0.000 0.770 277 L CB -0.456 41.592 42.059 -0.019 0.000 0.914 277 L HN 0.188 nan 8.230 nan 0.000 0.439 278 K N 0.123 120.504 120.400 -0.032 0.000 2.217 278 K HA -0.112 4.206 4.320 -0.002 0.000 0.202 278 K C 2.008 178.611 176.600 0.004 0.000 1.051 278 K CA 0.677 56.959 56.287 -0.009 0.000 0.952 278 K CB 0.268 32.752 32.500 -0.026 0.000 0.736 278 K HN 0.090 nan 8.250 nan 0.000 0.453 279 K N 0.803 121.198 120.400 -0.008 0.000 2.148 279 K HA -0.023 4.296 4.320 -0.002 0.000 0.204 279 K C 0.656 177.282 176.600 0.044 0.000 1.050 279 K CA 0.446 56.738 56.287 0.008 0.000 0.942 279 K CB -0.269 32.225 32.500 -0.010 0.000 0.724 279 K HN 0.204 nan 8.250 nan 0.000 0.446 280 L N 2.710 123.966 121.223 0.054 0.000 2.584 280 L HA -0.072 4.267 4.340 -0.002 0.000 0.272 280 L C 0.259 177.203 176.870 0.124 0.000 1.195 280 L CA 0.029 54.948 54.840 0.132 0.000 0.920 280 L CB -0.274 41.853 42.059 0.114 0.000 1.173 280 L HN 0.030 nan 8.230 nan 0.000 0.489 281 N N 2.977 121.768 118.700 0.152 0.000 2.617 281 N HA 0.271 5.009 4.740 -0.002 0.000 0.263 281 N C -1.355 174.117 175.510 -0.063 0.000 1.074 281 N CA -0.355 52.725 53.050 0.050 0.000 0.841 281 N CB 0.514 39.025 38.487 0.040 0.000 1.221 281 N HN 0.480 nan 8.380 nan 0.000 0.529 282 H N 3.588 122.511 119.070 -0.244 0.000 2.954 282 H HA 0.343 4.897 4.556 -0.002 0.000 0.361 282 H C -2.253 172.962 175.328 -0.187 0.000 1.122 282 H CA -1.452 54.359 56.048 -0.394 0.000 1.217 282 H CB 2.746 31.983 29.762 -0.874 0.000 1.776 282 H HN 0.287 nan 8.280 nan 0.000 0.533 283 P HA -0.058 nan 4.420 nan 0.000 0.222 283 P C 0.770 178.154 177.300 0.140 0.000 1.147 283 P CA 0.726 63.812 63.100 -0.023 0.000 0.790 283 P CB 0.168 31.796 31.700 -0.119 0.000 0.780 284 C N 0.016 119.539 119.300 0.372 0.000 2.614 284 C HA 0.406 4.865 4.460 -0.002 0.000 0.299 284 C C 1.014 176.055 174.990 0.085 0.000 1.293 284 C CA -0.255 58.889 59.018 0.210 0.000 1.713 284 C CB -1.819 26.033 27.740 0.186 0.000 1.890 284 C HN 0.129 nan 8.230 nan 0.000 0.602 285 I N 0.699 121.330 120.570 0.101 0.000 2.569 285 I HA 0.331 4.500 4.170 -0.002 0.000 0.290 285 I C -0.366 175.805 176.117 0.090 0.000 1.088 285 I CA -0.531 60.821 61.300 0.087 0.000 1.047 285 I CB 1.472 39.514 38.000 0.071 0.000 1.237 285 I HN -0.116 nan 8.210 nan 0.000 0.421 286 I N 6.556 127.182 120.570 0.094 0.000 2.741 286 I HA -0.016 4.152 4.170 -0.002 0.000 0.288 286 I C 0.392 176.560 176.117 0.086 0.000 1.192 286 I CA 0.248 61.588 61.300 0.068 0.000 1.426 286 I CB 0.044 38.066 38.000 0.036 0.000 1.367 286 I HN 0.373 nan 8.210 nan 0.000 0.563 287 K N 7.501 127.937 120.400 0.060 0.000 2.218 287 K HA 0.370 4.689 4.320 -0.002 0.000 0.276 287 K C -0.086 176.549 176.600 0.058 0.000 1.022 287 K CA -0.515 55.808 56.287 0.059 0.000 0.946 287 K CB 1.180 33.707 32.500 0.044 0.000 1.000 287 K HN 0.441 nan 8.250 nan 0.000 0.468 288 I N 3.677 124.285 120.570 0.063 0.000 2.243 288 I HA 0.023 4.191 4.170 -0.002 0.000 0.297 288 I C 1.646 177.799 176.117 0.060 0.000 1.161 288 I CA -0.001 61.335 61.300 0.061 0.000 1.298 288 I CB 0.259 38.292 38.000 0.056 0.000 1.475 288 I HN 0.494 nan 8.210 nan 0.000 0.561 289 K N 3.252 123.690 120.400 0.063 0.000 2.147 289 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 289 K C 0.610 177.266 176.600 0.093 0.000 1.049 289 K CA 1.073 57.406 56.287 0.077 0.000 0.936 289 K CB 0.219 32.770 32.500 0.085 0.000 0.722 289 K HN 0.529 nan 8.250 nan 0.000 0.446 290 N N -1.643 117.113 118.700 0.092 0.000 2.935 290 N HA 0.121 4.859 4.740 -0.002 0.000 0.248 290 N C -2.225 173.333 175.510 0.079 0.000 1.276 290 N CA -0.607 52.479 53.050 0.061 0.000 0.906 290 N CB 0.997 39.565 38.487 0.135 0.000 1.564 290 N HN -0.078 nan 8.380 nan 0.000 0.500 291 F N 2.165 121.959 119.950 -0.261 0.000 2.556 291 F HA 0.728 5.254 4.527 -0.002 0.000 0.314 291 F C -1.800 173.763 175.800 -0.395 0.000 1.106 291 F CA -0.661 57.236 58.000 -0.171 0.000 0.911 291 F CB 0.941 39.898 39.000 -0.072 0.000 1.190 291 F HN 0.341 nan 8.300 nan 0.000 0.448 292 F N 4.687 124.223 119.950 -0.690 0.000 2.539 292 F HA 0.273 4.799 4.527 -0.002 0.000 0.328 292 F C -0.632 174.796 175.800 -0.620 0.000 1.148 292 F CA -0.835 56.864 58.000 -0.501 0.000 0.940 292 F CB 1.424 40.350 39.000 -0.124 0.000 1.194 292 F HN 0.352 nan 8.300 nan 0.000 0.438 293 D N 2.889 123.069 120.400 -0.367 0.000 2.427 293 D HA 0.567 5.206 4.640 -0.002 0.000 0.226 293 D C 0.003 176.324 176.300 0.035 0.000 1.076 293 D CA 0.121 54.061 54.000 -0.100 0.000 0.849 293 D CB 1.735 42.614 40.800 0.130 0.000 1.052 293 D HN 0.629 nan 8.370 nan 0.000 0.515 294 A N 3.786 126.652 122.820 0.077 0.000 1.964 294 A HA 0.230 4.548 4.320 -0.002 0.000 0.198 294 A C 1.279 178.877 177.584 0.024 0.000 1.599 294 A CA 0.643 52.730 52.037 0.083 0.000 0.968 294 A CB 0.292 19.375 19.000 0.138 0.000 1.029 294 A HN 0.530 nan 8.150 nan 0.000 0.508 295 E N -2.800 117.399 120.200 -0.001 0.000 2.267 295 E HA 0.015 4.364 4.350 -0.002 0.000 0.186 295 E C -0.430 176.075 176.600 -0.158 0.000 0.954 295 E CA 0.611 56.971 56.400 -0.066 0.000 1.414 295 E CB 0.063 29.769 29.700 0.010 0.000 2.698 295 E HN 0.166 nan 8.360 nan 0.000 0.927 296 D N -0.549 119.732 120.400 -0.198 0.000 2.486 296 D HA 0.129 4.767 4.640 -0.002 0.000 0.243 296 D C -0.899 175.205 176.300 -0.327 0.000 1.146 296 D CA 0.138 53.952 54.000 -0.310 0.000 0.821 296 D CB 0.747 41.334 40.800 -0.355 0.000 1.201 296 D HN 0.026 nan 8.370 nan 0.000 0.525 297 Y N 0.034 120.197 120.300 -0.228 0.000 2.656 297 Y HA -0.268 4.281 4.550 -0.002 0.000 0.032 297 Y C -1.175 174.518 175.900 -0.346 0.000 1.862 297 Y CA -0.421 57.593 58.100 -0.142 0.000 1.309 297 Y CB -2.044 36.442 38.460 0.044 0.000 1.965 297 Y HN -0.009 nan 8.280 nan 0.000 0.275 298 Y N 3.802 124.175 120.300 0.121 0.000 2.376 298 Y HA 0.628 5.177 4.550 -0.002 0.000 0.326 298 Y C 0.271 176.258 175.900 0.145 0.000 0.970 298 Y CA -0.973 57.200 58.100 0.123 0.000 1.248 298 Y CB 0.979 39.507 38.460 0.113 0.000 1.117 298 Y HN 0.363 nan 8.280 nan 0.000 0.476 299 I N 4.444 125.171 120.570 0.263 0.000 2.306 299 I HA 0.279 4.448 4.170 -0.002 0.000 0.288 299 I C -0.502 175.697 176.117 0.136 0.000 1.036 299 I CA -0.869 60.584 61.300 0.254 0.000 1.221 299 I CB 0.765 38.894 38.000 0.214 0.000 1.385 299 I HN 0.237 nan 8.210 nan 0.000 0.472 300 V N 7.802 127.782 119.914 0.110 0.000 2.488 300 V HA 0.302 4.420 4.120 -0.002 0.000 0.277 300 V C 0.321 176.424 176.094 0.014 0.000 1.046 300 V CA -0.067 62.227 62.300 -0.009 0.000 0.986 300 V CB 0.828 32.602 31.823 -0.083 0.000 0.989 300 V HN 0.511 nan 8.190 nan 0.000 0.475 301 L N 2.874 124.086 121.223 -0.017 0.000 2.256 301 L HA 0.503 4.842 4.340 -0.002 0.000 0.261 301 L C 1.337 178.198 176.870 -0.015 0.000 1.022 301 L CA -0.534 54.305 54.840 -0.001 0.000 0.828 301 L CB 1.603 43.658 42.059 -0.007 0.000 1.374 301 L HN 0.499 nan 8.230 nan 0.000 0.436 302 E N 0.460 120.659 120.200 -0.002 0.000 2.106 302 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 302 E C -0.127 176.463 176.600 -0.018 0.000 0.984 302 E CA 0.347 56.748 56.400 0.001 0.000 0.806 302 E CB 0.343 30.050 29.700 0.012 0.000 0.750 302 E HN 0.398 nan 8.360 nan 0.000 0.458 303 L N 1.151 122.356 121.223 -0.031 0.000 2.648 303 L HA -0.160 4.178 4.340 -0.002 0.000 0.643 303 L C -1.343 175.511 176.870 -0.027 0.000 1.007 303 L CA 0.425 55.239 54.840 -0.043 0.000 1.346 303 L CB -0.732 41.283 42.059 -0.072 0.000 1.929 303 L HN 0.135 nan 8.230 nan 0.000 0.915 304 M N 3.798 123.384 119.600 -0.023 0.000 2.146 304 M HA 0.202 4.680 4.480 -0.002 0.000 0.357 304 M C 1.472 177.765 176.300 -0.012 0.000 1.261 304 M CA 0.118 55.408 55.300 -0.016 0.000 1.106 304 M CB 0.914 33.502 32.600 -0.020 0.000 1.612 304 M HN 0.478 nan 8.290 nan 0.000 0.470 305 E N 2.220 122.418 120.200 -0.003 0.000 2.268 305 E HA -0.014 4.335 4.350 -0.002 0.000 0.195 305 E C 1.599 178.204 176.600 0.008 0.000 0.995 305 E CA 1.277 57.681 56.400 0.005 0.000 0.836 305 E CB 0.044 29.753 29.700 0.014 0.000 0.763 305 E HN 0.960 nan 8.360 nan 0.000 0.491 306 G N -0.938 107.864 108.800 0.003 0.000 3.088 306 G HA2 0.345 4.304 3.960 -0.002 0.000 0.212 306 G HA3 0.345 4.304 3.960 -0.002 0.000 0.212 306 G C 0.776 175.679 174.900 0.006 0.000 1.173 306 G CA 0.224 45.327 45.100 0.006 0.000 0.779 306 G HN 0.546 nan 8.290 nan 0.000 0.540 307 G N 0.258 109.061 108.800 0.005 0.000 2.645 307 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.246 307 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.246 307 G C -0.237 174.671 174.900 0.015 0.000 1.322 307 G CA -0.220 44.889 45.100 0.015 0.000 0.898 307 G HN 0.499 nan 8.290 nan 0.000 0.573 308 E N 0.065 120.294 120.200 0.049 0.000 2.331 308 E HA 0.343 4.691 4.350 -0.002 0.000 0.272 308 E C 1.411 178.058 176.600 0.077 0.000 1.036 308 E CA -0.659 55.783 56.400 0.070 0.000 0.864 308 E CB 1.388 31.171 29.700 0.137 0.000 1.035 308 E HN 0.431 nan 8.360 nan 0.000 0.408 309 L N 4.066 125.319 121.223 0.050 0.000 2.353 309 L HA -0.154 4.184 4.340 -0.002 0.000 0.220 309 L C 1.609 178.556 176.870 0.127 0.000 1.133 309 L CA 1.509 56.383 54.840 0.056 0.000 0.798 309 L CB -0.474 41.598 42.059 0.022 0.000 0.922 309 L HN 0.695 nan 8.230 nan 0.000 0.445 310 F N 1.649 121.611 119.950 0.021 0.000 2.102 310 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 310 F C 2.179 178.005 175.800 0.044 0.000 1.105 310 F CA 2.038 60.062 58.000 0.041 0.000 1.239 310 F CB -0.355 38.666 39.000 0.035 0.000 0.991 310 F HN 0.213 nan 8.300 nan 0.000 0.474 311 D N 0.146 120.526 120.400 -0.032 0.000 2.263 311 D HA -0.179 4.460 4.640 -0.002 0.000 0.208 311 D C 1.943 178.167 176.300 -0.128 0.000 0.971 311 D CA 1.012 54.931 54.000 -0.136 0.000 0.867 311 D CB -0.239 40.575 40.800 0.023 0.000 0.929 311 D HN 0.283 nan 8.370 nan 0.000 0.492 312 K N 0.468 120.833 120.400 -0.059 0.000 2.305 312 K HA -0.042 4.277 4.320 -0.002 0.000 0.199 312 K C 1.734 178.308 176.600 -0.044 0.000 1.047 312 K CA 0.323 56.603 56.287 -0.012 0.000 0.976 312 K CB 0.393 32.937 32.500 0.074 0.000 0.765 312 K HN 0.107 nan 8.250 nan 0.000 0.474 313 V N -2.659 117.195 119.914 -0.100 0.000 3.528 313 V HA 0.271 4.390 4.120 -0.002 0.000 0.294 313 V C 0.755 176.744 176.094 -0.174 0.000 1.404 313 V CA -0.634 61.608 62.300 -0.097 0.000 1.065 313 V CB 0.221 32.026 31.823 -0.030 0.000 0.904 313 V HN -0.110 nan 8.190 nan 0.000 0.435 314 V N 2.749 122.467 119.914 -0.327 0.000 2.843 314 V HA 0.536 4.655 4.120 -0.002 0.000 0.305 314 V C 1.440 177.434 176.094 -0.166 0.000 1.065 314 V CA 1.623 63.705 62.300 -0.364 0.000 1.116 314 V CB 0.564 32.038 31.823 -0.581 0.000 0.968 314 V HN 1.231 nan 8.190 nan 0.000 0.487 315 G N 5.132 113.870 108.800 -0.103 0.000 2.171 315 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.238 315 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.238 315 G C 0.322 175.204 174.900 -0.031 0.000 1.039 315 G CA 0.328 45.398 45.100 -0.050 0.000 0.759 315 G HN 1.262 nan 8.290 nan 0.000 0.501 316 N N -1.447 117.244 118.700 -0.015 0.000 2.713 316 N HA -0.179 4.560 4.740 -0.002 0.000 0.251 316 N C 0.781 176.284 175.510 -0.011 0.000 1.117 316 N CA 2.130 55.187 53.050 0.012 0.000 0.770 316 N CB -0.800 37.699 38.487 0.020 0.000 1.137 316 N HN 1.212 nan 8.380 nan 0.000 0.566 317 K N 0.582 120.961 120.400 -0.035 0.000 2.118 317 K HA 0.443 4.761 4.320 -0.002 0.000 0.267 317 K C 0.582 177.146 176.600 -0.061 0.000 0.991 317 K CA -0.797 55.461 56.287 -0.048 0.000 0.916 317 K CB 1.792 34.263 32.500 -0.048 0.000 1.041 317 K HN 0.129 nan 8.250 nan 0.000 0.455 318 R N 2.977 123.428 120.500 -0.081 0.000 2.758 318 R HA 0.424 4.763 4.340 -0.002 0.000 0.265 318 R C -0.804 175.445 176.300 -0.085 0.000 1.016 318 R CA -0.847 55.189 56.100 -0.106 0.000 1.040 318 R CB 0.583 30.777 30.300 -0.176 0.000 1.152 318 R HN 0.615 nan 8.270 nan 0.000 0.503 319 L N 1.272 122.446 121.223 -0.081 0.000 2.379 319 L HA 0.365 4.704 4.340 -0.002 0.000 0.269 319 L C 0.851 177.671 176.870 -0.084 0.000 1.084 319 L CA -0.757 54.045 54.840 -0.064 0.000 0.802 319 L CB 1.014 43.050 42.059 -0.039 0.000 1.175 319 L HN 0.583 nan 8.230 nan 0.000 0.448 320 K N 1.619 121.972 120.400 -0.078 0.000 2.530 320 K HA -0.131 4.188 4.320 -0.002 0.000 0.280 320 K C 1.014 177.578 176.600 -0.060 0.000 1.004 320 K CA 0.420 56.663 56.287 -0.072 0.000 1.071 320 K CB 0.501 32.956 32.500 -0.075 0.000 0.876 320 K HN 0.613 nan 8.250 nan 0.000 0.487 321 E N 2.988 123.176 120.200 -0.020 0.000 2.110 321 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 321 E C 1.587 178.229 176.600 0.071 0.000 0.988 321 E CA 1.337 57.783 56.400 0.076 0.000 0.804 321 E CB 0.062 29.834 29.700 0.121 0.000 0.745 321 E HN 0.748 nan 8.360 nan 0.000 0.458 322 A N 0.264 123.069 122.820 -0.025 0.000 1.902 322 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 322 A C 2.362 179.853 177.584 -0.154 0.000 1.181 322 A CA 2.095 54.074 52.037 -0.097 0.000 0.623 322 A CB -0.920 18.028 19.000 -0.087 0.000 0.818 322 A HN 0.324 nan 8.150 nan 0.000 0.443 323 T N -0.763 113.679 114.554 -0.187 0.000 2.777 323 T HA -0.177 4.171 4.350 -0.002 0.000 0.266 323 T C 1.919 176.349 174.700 -0.449 0.000 1.040 323 T CA 1.436 63.305 62.100 -0.386 0.000 1.141 323 T CB -0.759 67.859 68.868 -0.417 0.000 0.868 323 T HN 0.568 nan 8.240 nan 0.000 0.444 324 C N 1.366 120.563 119.300 -0.171 0.000 2.393 324 C HA -0.093 4.366 4.460 -0.002 0.000 0.276 324 C C 2.779 177.877 174.990 0.180 0.000 1.215 324 C CA 0.716 59.770 59.018 0.060 0.000 1.743 324 C CB -0.812 27.051 27.740 0.205 0.000 2.044 324 C HN 0.573 nan 8.230 nan 0.000 0.464 325 K N 0.237 120.649 120.400 0.019 0.000 2.044 325 K HA -0.184 4.135 4.320 -0.002 0.000 0.210 325 K C 2.105 178.657 176.600 -0.081 0.000 1.049 325 K CA 1.309 57.400 56.287 -0.326 0.000 0.927 325 K CB -0.451 31.561 32.500 -0.813 0.000 0.713 325 K HN 0.410 nan 8.250 nan 0.000 0.443 326 L N 0.698 121.861 121.223 -0.101 0.000 2.012 326 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 326 L C 2.008 179.009 176.870 0.219 0.000 1.073 326 L CA 1.920 56.763 54.840 0.005 0.000 0.748 326 L CB -0.761 41.281 42.059 -0.029 0.000 0.891 326 L HN 0.415 nan 8.230 nan 0.000 0.431 327 Y N -2.022 118.347 120.300 0.115 0.000 2.220 327 Y HA -0.308 4.241 4.550 -0.002 0.000 0.291 327 Y C 2.516 178.498 175.900 0.137 0.000 1.129 327 Y CA 0.722 58.895 58.100 0.122 0.000 1.161 327 Y CB -0.280 38.258 38.460 0.131 0.000 0.997 327 Y HN 0.126 nan 8.280 nan 0.000 0.522 328 F N -0.137 119.956 119.950 0.238 0.000 2.186 328 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 328 F C 2.388 178.262 175.800 0.124 0.000 1.090 328 F CA 0.904 59.018 58.000 0.189 0.000 1.307 328 F CB -0.720 38.452 39.000 0.287 0.000 1.019 328 F HN 0.045 nan 8.300 nan 0.000 0.489 329 Y N 1.220 121.529 120.300 0.016 0.000 2.070 329 Y HA -0.325 4.224 4.550 -0.002 0.000 0.280 329 Y C 2.525 178.249 175.900 -0.294 0.000 1.148 329 Y CA 2.387 60.390 58.100 -0.162 0.000 1.125 329 Y CB -0.860 37.465 38.460 -0.224 0.000 0.975 329 Y HN 0.151 nan 8.280 nan 0.000 0.492 330 Q N -0.382 119.298 119.800 -0.199 0.000 2.045 330 Q HA -0.296 4.042 4.340 -0.002 0.000 0.206 330 Q C 2.414 178.254 176.000 -0.266 0.000 0.991 330 Q CA 2.339 57.977 55.803 -0.274 0.000 0.851 330 Q CB -0.366 28.359 28.738 -0.022 0.000 0.911 330 Q HN 0.576 nan 8.270 nan 0.000 0.418 331 M N 0.263 119.720 119.600 -0.239 0.000 2.082 331 M HA -0.233 4.246 4.480 -0.002 0.000 0.258 331 M C 2.197 178.255 176.300 -0.404 0.000 1.069 331 M CA 1.511 56.631 55.300 -0.301 0.000 1.102 331 M CB -0.296 32.107 32.600 -0.328 0.000 1.336 331 M HN 0.225 nan 8.290 nan 0.000 0.404 332 L N -0.167 120.733 121.223 -0.538 0.000 1.989 332 L HA -0.269 4.070 4.340 -0.002 0.000 0.211 332 L C 2.375 179.029 176.870 -0.359 0.000 1.071 332 L CA 1.302 55.869 54.840 -0.454 0.000 0.749 332 L CB -0.640 41.171 42.059 -0.413 0.000 0.890 332 L HN 0.363 nan 8.230 nan 0.000 0.431 333 L N -0.641 120.328 121.223 -0.422 0.000 1.990 333 L HA -0.282 4.057 4.340 -0.002 0.000 0.213 333 L C 2.904 179.607 176.870 -0.279 0.000 1.072 333 L CA 1.548 56.199 54.840 -0.316 0.000 0.755 333 L CB -0.979 40.886 42.059 -0.322 0.000 0.889 333 L HN 0.308 nan 8.230 nan 0.000 0.432 334 A N -0.091 122.525 122.820 -0.340 0.000 1.873 334 A HA -0.193 4.125 4.320 -0.002 0.000 0.218 334 A C 2.323 179.753 177.584 -0.257 0.000 1.193 334 A CA 2.238 54.034 52.037 -0.401 0.000 0.629 334 A CB -1.022 17.821 19.000 -0.262 0.000 0.826 334 A HN 0.220 nan 8.150 nan 0.000 0.447 335 V N -0.035 119.719 119.914 -0.267 0.000 2.332 335 V HA -0.349 3.769 4.120 -0.002 0.000 0.248 335 V C 2.754 178.544 176.094 -0.506 0.000 1.055 335 V CA 2.472 64.560 62.300 -0.354 0.000 1.038 335 V CB -0.930 30.676 31.823 -0.362 0.000 0.651 335 V HN 0.788 nan 8.190 nan 0.000 0.450 336 Q N -0.809 118.794 119.800 -0.330 0.000 2.061 336 Q HA -0.293 4.046 4.340 -0.002 0.000 0.204 336 Q C 2.228 178.180 176.000 -0.081 0.000 0.984 336 Q CA 2.536 58.228 55.803 -0.186 0.000 0.846 336 Q CB -0.417 28.266 28.738 -0.091 0.000 0.902 336 Q HN 0.761 nan 8.270 nan 0.000 0.421 337 Y N 0.613 120.796 120.300 -0.195 0.000 2.128 337 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 337 Y C 1.796 177.630 175.900 -0.111 0.000 1.154 337 Y CA 1.905 59.926 58.100 -0.131 0.000 1.149 337 Y CB -0.306 38.021 38.460 -0.222 0.000 0.976 337 Y HN 0.138 nan 8.280 nan 0.000 0.505 338 L N -0.546 120.648 121.223 -0.050 0.000 2.013 338 L HA -0.347 3.992 4.340 -0.002 0.000 0.212 338 L C 2.501 179.334 176.870 -0.062 0.000 1.073 338 L CA 2.044 56.822 54.840 -0.102 0.000 0.753 338 L CB -0.851 41.181 42.059 -0.045 0.000 0.890 338 L HN 0.436 nan 8.230 nan 0.000 0.432 339 H N -0.278 118.734 119.070 -0.098 0.000 2.290 339 H HA -0.192 4.363 4.556 -0.002 0.000 0.298 339 H C 2.040 177.293 175.328 -0.124 0.000 1.087 339 H CA 1.398 57.395 56.048 -0.084 0.000 1.291 339 H CB 0.054 29.791 29.762 -0.042 0.000 1.369 339 H HN 0.487 nan 8.280 nan 0.000 0.492 340 E N 0.672 120.863 120.200 -0.015 0.000 2.516 340 E HA -0.079 4.270 4.350 -0.002 0.000 0.199 340 E C 0.473 176.959 176.600 -0.189 0.000 1.069 340 E CA 0.429 56.774 56.400 -0.092 0.000 0.876 340 E CB 0.001 29.655 29.700 -0.077 0.000 0.843 340 E HN 0.449 nan 8.360 nan 0.000 0.530 341 N N 0.773 119.313 118.700 -0.266 0.000 2.321 341 N HA 0.082 4.821 4.740 -0.002 0.000 0.242 341 N C 0.439 175.836 175.510 -0.187 0.000 1.141 341 N CA 0.558 53.438 53.050 -0.282 0.000 0.864 341 N CB 1.193 39.406 38.487 -0.456 0.000 1.100 341 N HN 0.385 nan 8.380 nan 0.000 0.510 342 G N 1.255 109.976 108.800 -0.131 0.000 2.203 342 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.263 342 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.263 342 G C 0.022 174.854 174.900 -0.113 0.000 1.012 342 G CA 0.166 45.200 45.100 -0.110 0.000 0.749 342 G HN 0.391 nan 8.290 nan 0.000 0.512 343 I N 0.390 120.899 120.570 -0.101 0.000 2.389 343 I HA 0.470 4.639 4.170 -0.002 0.000 0.288 343 I C 0.277 176.417 176.117 0.038 0.000 0.999 343 I CA -0.980 60.256 61.300 -0.105 0.000 1.129 343 I CB 1.577 39.437 38.000 -0.234 0.000 1.288 343 I HN -0.047 nan 8.210 nan 0.000 0.444 344 I N 5.651 126.240 120.570 0.033 0.000 2.312 344 I HA 0.152 4.320 4.170 -0.002 0.000 0.290 344 I C 1.395 177.625 176.117 0.188 0.000 1.008 344 I CA -0.387 61.003 61.300 0.150 0.000 1.226 344 I CB 1.097 39.134 38.000 0.061 0.000 1.371 344 I HN 0.673 nan 8.210 nan 0.000 0.468 345 H N 6.929 126.121 119.070 0.203 0.000 2.353 345 H HA -0.126 4.429 4.556 -0.002 0.000 0.300 345 H C 1.842 177.297 175.328 0.213 0.000 1.090 345 H CA 1.928 58.119 56.048 0.237 0.000 1.327 345 H CB 0.392 30.284 29.762 0.218 0.000 1.383 345 H HN 0.676 nan 8.280 nan 0.000 0.508 346 R N 0.521 121.259 120.500 0.398 0.000 3.902 346 R HA -0.216 4.123 4.340 -0.002 0.000 0.445 346 R C -0.849 175.629 176.300 0.298 0.000 0.709 346 R CA 1.802 58.099 56.100 0.328 0.000 1.607 346 R CB -1.793 28.710 30.300 0.339 0.000 2.233 346 R HN 0.521 nan 8.270 nan 0.000 0.430 347 D N 0.596 121.236 120.400 0.401 0.000 2.364 347 D HA 0.313 4.952 4.640 -0.002 0.000 0.251 347 D C -1.619 174.774 176.300 0.153 0.000 1.282 347 D CA -0.454 53.700 54.000 0.256 0.000 0.927 347 D CB 0.461 41.369 40.800 0.181 0.000 1.267 347 D HN 0.061 nan 8.370 nan 0.000 0.531 348 L N 3.869 125.044 121.223 -0.080 0.000 2.298 348 L HA 0.587 4.926 4.340 -0.002 0.000 0.284 348 L C -0.475 176.122 176.870 -0.454 0.000 1.013 348 L CA -0.188 54.426 54.840 -0.377 0.000 0.824 348 L CB 0.837 42.699 42.059 -0.328 0.000 1.221 348 L HN 0.432 nan 8.230 nan 0.000 0.418 349 K N 3.415 123.535 120.400 -0.467 0.000 2.533 349 K HA 0.604 4.923 4.320 -0.002 0.000 0.272 349 K C -2.686 173.758 176.600 -0.261 0.000 0.985 349 K CA -1.706 54.201 56.287 -0.633 0.000 0.876 349 K CB 1.152 33.085 32.500 -0.944 0.000 1.452 349 K HN -0.012 nan 8.250 nan 0.000 0.439 350 P HA -0.303 nan 4.420 nan 0.000 0.219 350 P C 0.747 178.098 177.300 0.084 0.000 1.153 350 P CA 1.787 64.943 63.100 0.093 0.000 0.865 350 P CB 0.069 31.953 31.700 0.306 0.000 0.788 351 E N -1.226 118.976 120.200 0.003 0.000 2.435 351 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 351 E C 1.071 177.631 176.600 -0.068 0.000 1.029 351 E CA 0.719 57.098 56.400 -0.035 0.000 0.865 351 E CB -1.132 28.450 29.700 -0.197 0.000 0.833 351 E HN 0.424 nan 8.360 nan 0.000 0.510 352 N N 0.521 119.161 118.700 -0.101 0.000 2.422 352 N HA 0.036 4.774 4.740 -0.002 0.000 0.181 352 N C -0.303 175.150 175.510 -0.096 0.000 1.080 352 N CA -0.029 52.957 53.050 -0.106 0.000 0.893 352 N CB 0.781 39.185 38.487 -0.138 0.000 0.973 352 N HN -0.093 nan 8.380 nan 0.000 0.456 353 V N 2.658 122.522 119.914 -0.082 0.000 2.385 353 V HA 0.268 4.387 4.120 -0.002 0.000 0.269 353 V C -0.086 175.968 176.094 -0.066 0.000 1.043 353 V CA -0.307 61.947 62.300 -0.077 0.000 0.906 353 V CB 1.017 32.800 31.823 -0.067 0.000 0.995 353 V HN 0.137 nan 8.190 nan 0.000 0.467 354 L N 5.879 127.058 121.223 -0.073 0.000 2.334 354 L HA 0.641 4.979 4.340 -0.002 0.000 0.272 354 L C -0.527 176.281 176.870 -0.102 0.000 1.020 354 L CA -0.695 54.106 54.840 -0.066 0.000 0.812 354 L CB 1.799 43.830 42.059 -0.046 0.000 1.264 354 L HN 0.412 nan 8.230 nan 0.000 0.439 355 L N 0.714 121.878 121.223 -0.098 0.000 2.317 355 L HA 0.348 4.686 4.340 -0.002 0.000 0.281 355 L C 1.150 177.987 176.870 -0.054 0.000 1.024 355 L CA -0.451 54.314 54.840 -0.125 0.000 0.810 355 L CB 1.824 43.801 42.059 -0.137 0.000 1.240 355 L HN 0.764 nan 8.230 nan 0.000 0.427 356 S N 0.364 116.042 115.700 -0.036 0.000 2.423 356 S HA -0.036 4.433 4.470 -0.002 0.000 0.231 356 S C 0.788 175.392 174.600 0.006 0.000 1.014 356 S CA 0.573 58.770 58.200 -0.006 0.000 0.965 356 S CB -0.150 63.055 63.200 0.008 0.000 0.785 356 S HN 0.797 nan 8.310 nan 0.000 0.495 357 S N -0.920 114.788 115.700 0.013 0.000 2.776 357 S HA 0.538 5.007 4.470 -0.002 0.000 0.292 357 S C 0.072 174.691 174.600 0.032 0.000 1.187 357 S CA -0.733 57.482 58.200 0.024 0.000 0.834 357 S CB 1.109 64.327 63.200 0.031 0.000 1.199 357 S HN -0.061 nan 8.310 nan 0.000 0.514 358 Q N 0.755 120.575 119.800 0.034 0.000 2.167 358 Q HA 0.197 4.536 4.340 -0.002 0.000 0.202 358 Q C 0.009 176.040 176.000 0.053 0.000 0.970 358 Q CA 1.329 57.156 55.803 0.039 0.000 0.855 358 Q CB -0.419 28.339 28.738 0.032 0.000 0.911 358 Q HN 0.753 nan 8.270 nan 0.000 0.438 359 E N 0.202 120.435 120.200 0.055 0.000 2.413 359 E HA -0.093 4.255 4.350 -0.002 0.000 0.263 359 E C 0.443 177.105 176.600 0.104 0.000 1.015 359 E CA -0.038 56.401 56.400 0.064 0.000 0.916 359 E CB 0.540 30.273 29.700 0.056 0.000 0.947 359 E HN 0.243 nan 8.360 nan 0.000 0.440 360 E N 1.772 122.030 120.200 0.097 0.000 2.072 360 E HA -0.149 4.199 4.350 -0.002 0.000 0.191 360 E C -0.239 176.464 176.600 0.172 0.000 0.985 360 E CA 0.728 57.207 56.400 0.131 0.000 0.801 360 E CB 0.310 30.039 29.700 0.049 0.000 0.750 360 E HN 0.392 nan 8.360 nan 0.000 0.452 361 D N 0.668 121.136 120.400 0.115 0.000 2.352 361 D HA 0.113 4.751 4.640 -0.002 0.000 0.245 361 D C -0.407 175.990 176.300 0.162 0.000 1.224 361 D CA 0.104 54.183 54.000 0.132 0.000 0.879 361 D CB 0.466 41.308 40.800 0.069 0.000 1.057 361 D HN 0.183 nan 8.370 nan 0.000 0.491 362 C N 0.916 120.363 119.300 0.245 0.000 3.332 362 C HA 0.596 5.055 4.460 -0.002 0.000 0.329 362 C C -0.568 174.527 174.990 0.175 0.000 1.434 362 C CA -1.149 57.967 59.018 0.163 0.000 1.314 362 C CB 0.329 28.133 27.740 0.108 0.000 1.664 362 C HN 0.435 nan 8.230 nan 0.000 0.457 363 L N 1.597 122.886 121.223 0.109 0.000 2.397 363 L HA 0.452 4.791 4.340 -0.002 0.000 0.271 363 L C -0.278 176.608 176.870 0.027 0.000 1.148 363 L CA -0.193 54.719 54.840 0.119 0.000 0.825 363 L CB 0.771 42.884 42.059 0.090 0.000 1.117 363 L HN 0.537 nan 8.230 nan 0.000 0.456 364 I N 3.207 123.796 120.570 0.031 0.000 2.412 364 I HA 0.353 4.522 4.170 -0.002 0.000 0.296 364 I C -0.180 175.928 176.117 -0.015 0.000 0.987 364 I CA -0.330 60.925 61.300 -0.074 0.000 1.180 364 I CB 1.468 39.399 38.000 -0.115 0.000 1.340 364 I HN 0.447 nan 8.210 nan 0.000 0.455 365 K N 6.554 126.932 120.400 -0.037 0.000 2.422 365 K HA 0.627 4.945 4.320 -0.002 0.000 0.251 365 K C -1.206 175.382 176.600 -0.020 0.000 0.933 365 K CA -0.704 55.579 56.287 -0.006 0.000 0.798 365 K CB 2.581 35.087 32.500 0.009 0.000 1.238 365 K HN 0.400 nan 8.250 nan 0.000 0.428 366 I N 2.060 122.635 120.570 0.009 0.000 2.437 366 I HA 0.309 4.478 4.170 -0.002 0.000 0.298 366 I C 0.095 176.225 176.117 0.022 0.000 0.984 366 I CA -0.282 61.027 61.300 0.016 0.000 1.214 366 I CB 1.886 39.922 38.000 0.060 0.000 1.365 366 I HN 0.670 nan 8.210 nan 0.000 0.469 367 T N 1.487 115.992 114.554 -0.081 0.000 2.742 367 T HA 0.398 4.747 4.350 -0.002 0.000 0.282 367 T C -1.355 173.018 174.700 -0.545 0.000 1.025 367 T CA -0.755 61.164 62.100 -0.301 0.000 1.020 367 T CB 1.294 70.046 68.868 -0.193 0.000 1.317 367 T HN 0.551 nan 8.240 nan 0.000 0.538 368 D N 0.487 120.432 120.400 -0.759 0.000 5.148 368 D HA -0.100 4.539 4.640 -0.002 0.000 0.234 368 D C -1.187 174.487 176.300 -1.044 0.000 1.348 368 D CA 0.806 54.411 54.000 -0.658 0.000 1.228 368 D CB -0.891 39.760 40.800 -0.248 0.000 0.664 368 D HN 0.464 nan 8.370 nan 0.000 0.328 389 T N 0.927 115.239 114.554 -0.405 0.000 2.665 389 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 389 T C 1.465 176.081 174.700 -0.140 0.000 1.035 389 T CA 1.907 63.822 62.100 -0.308 0.000 1.151 389 T CB -0.901 67.766 68.868 -0.336 0.000 0.862 389 T HN 0.328 nan 8.240 nan 0.000 0.438 390 Y N 1.054 121.473 120.300 0.198 0.000 2.874 390 Y HA 0.060 4.609 4.550 -0.002 0.000 0.311 390 Y C 0.917 177.024 175.900 0.344 0.000 1.174 390 Y CA -0.489 57.783 58.100 0.287 0.000 1.414 390 Y CB -1.040 37.530 38.460 0.184 0.000 0.987 390 Y HN 0.137 nan 8.280 nan 0.000 0.547 391 L N 1.476 122.862 121.223 0.271 0.000 2.410 391 L HA 0.282 4.621 4.340 -0.002 0.000 0.273 391 L C 0.721 177.522 176.870 -0.115 0.000 1.144 391 L CA -0.261 54.629 54.840 0.083 0.000 0.863 391 L CB -0.008 42.043 42.059 -0.013 0.000 1.140 391 L HN 0.254 nan 8.230 nan 0.000 0.463 392 A N 7.588 130.205 122.820 -0.337 0.000 2.425 392 A HA 0.360 4.678 4.320 -0.002 0.000 0.242 392 A C -1.507 175.640 177.584 -0.727 0.000 1.077 392 A CA -0.904 50.587 52.037 -0.910 0.000 0.781 392 A CB -0.168 18.495 19.000 -0.561 0.000 1.020 392 A HN 0.682 nan 8.150 nan 0.000 0.494 393 P HA -0.183 nan 4.420 nan 0.000 0.216 393 P C 1.333 178.426 177.300 -0.344 0.000 1.153 393 P CA 1.581 64.349 63.100 -0.554 0.000 0.848 393 P CB 0.057 31.436 31.700 -0.535 0.000 0.787 394 E N 0.116 120.126 120.200 -0.316 0.000 2.153 394 E HA -0.094 4.254 4.350 -0.002 0.000 0.194 394 E C 1.199 177.689 176.600 -0.184 0.000 0.988 394 E CA 1.285 57.565 56.400 -0.201 0.000 0.811 394 E CB -1.198 28.409 29.700 -0.155 0.000 0.746 394 E HN 0.115 nan 8.360 nan 0.000 0.466 395 V N 1.577 121.358 119.914 -0.222 0.000 3.490 395 V HA 0.065 4.184 4.120 -0.002 0.000 0.315 395 V C 1.657 177.650 176.094 -0.169 0.000 1.284 395 V CA 0.415 62.600 62.300 -0.191 0.000 1.233 395 V CB -0.762 30.937 31.823 -0.206 0.000 1.101 395 V HN 0.205 nan 8.190 nan 0.000 0.425 396 L N -1.592 119.532 121.223 -0.166 0.000 2.694 396 L HA 0.256 4.595 4.340 -0.002 0.000 0.228 396 L C 1.006 177.812 176.870 -0.107 0.000 1.048 396 L CA 0.225 54.983 54.840 -0.137 0.000 0.887 396 L CB 0.417 42.382 42.059 -0.158 0.000 1.265 396 L HN 0.143 nan 8.230 nan 0.000 0.492 403 G N -1.534 107.286 108.800 0.033 0.000 2.226 403 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.176 403 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.176 403 G C -0.102 174.782 174.900 -0.026 0.000 1.042 403 G CA 0.457 45.544 45.100 -0.020 0.000 0.732 403 G HN 1.039 nan 8.290 nan 0.000 0.494 404 Y N 0.262 120.549 120.300 -0.020 0.000 2.707 404 Y HA 0.305 4.854 4.550 -0.002 0.000 0.249 404 Y C 1.325 177.213 175.900 -0.019 0.000 1.166 404 Y CA -0.436 57.656 58.100 -0.013 0.000 1.184 404 Y CB 0.337 38.789 38.460 -0.014 0.000 1.240 404 Y HN 0.427 nan 8.280 nan 0.000 0.547 405 N N 0.754 119.537 118.700 0.137 0.000 2.317 405 N HA -0.001 4.738 4.740 -0.002 0.000 0.245 405 N C 0.980 176.504 175.510 0.022 0.000 1.294 405 N CA -0.227 52.852 53.050 0.049 0.000 0.924 405 N CB 0.776 39.275 38.487 0.021 0.000 1.186 405 N HN 0.311 nan 8.380 nan 0.000 0.495 406 R N 0.801 121.248 120.500 -0.088 0.000 2.127 406 R HA -0.139 4.199 4.340 -0.002 0.000 0.238 406 R C 1.870 178.189 176.300 0.031 0.000 1.134 406 R CA 1.386 57.364 56.100 -0.203 0.000 0.975 406 R CB -0.815 29.190 30.300 -0.490 0.000 0.865 406 R HN 0.608 nan 8.270 nan 0.000 0.447 407 A N 1.290 124.148 122.820 0.064 0.000 2.076 407 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 407 A C 2.332 180.033 177.584 0.195 0.000 1.160 407 A CA 1.371 53.489 52.037 0.136 0.000 0.653 407 A CB -0.555 18.509 19.000 0.107 0.000 0.801 407 A HN 0.207 nan 8.150 nan 0.000 0.455 408 V N 0.134 120.147 119.914 0.165 0.000 2.407 408 V HA -0.218 3.900 4.120 -0.002 0.000 0.248 408 V C 1.891 178.160 176.094 0.292 0.000 1.055 408 V CA 2.750 65.170 62.300 0.201 0.000 1.049 408 V CB -0.565 31.336 31.823 0.130 0.000 0.662 408 V HN 0.549 nan 8.190 nan 0.000 0.455 409 D N -0.648 119.916 120.400 0.273 0.000 2.144 409 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 409 D C 2.184 178.632 176.300 0.246 0.000 0.978 409 D CA 1.667 55.828 54.000 0.268 0.000 0.833 409 D CB -0.378 40.623 40.800 0.335 0.000 0.961 409 D HN 0.567 nan 8.370 nan 0.000 0.470 410 C N 0.701 120.167 119.300 0.278 0.000 2.432 410 C HA -0.120 4.338 4.460 -0.002 0.000 0.277 410 C C 2.541 177.702 174.990 0.285 0.000 1.249 410 C CA -0.026 59.152 59.018 0.267 0.000 1.725 410 C CB -1.159 26.747 27.740 0.276 0.000 2.028 410 C HN 0.533 nan 8.230 nan 0.000 0.477 411 W N 1.789 123.179 121.300 0.151 0.000 2.304 411 W HA -0.229 4.430 4.660 -0.001 0.000 0.315 411 W C 2.305 178.927 176.519 0.171 0.000 1.233 411 W CA 2.129 59.559 57.345 0.141 0.000 1.261 411 W CB -0.759 28.769 29.460 0.112 0.000 1.150 411 W HN 0.309 nan 8.180 nan 0.000 0.494 412 S N 1.328 117.190 115.700 0.269 0.000 2.353 412 S HA -0.211 4.258 4.470 -0.002 0.000 0.222 412 S C 1.971 176.627 174.600 0.093 0.000 1.035 412 S CA 1.830 60.139 58.200 0.182 0.000 1.025 412 S CB -0.801 62.513 63.200 0.190 0.000 0.902 412 S HN 0.283 nan 8.310 nan 0.000 0.440 413 L N 0.849 122.149 121.223 0.128 0.000 2.079 413 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 413 L C 2.729 179.764 176.870 0.275 0.000 1.081 413 L CA 1.209 56.191 54.840 0.236 0.000 0.752 413 L CB -1.274 40.920 42.059 0.226 0.000 0.896 413 L HN 0.433 nan 8.230 nan 0.000 0.433 414 G N -0.129 108.721 108.800 0.083 0.000 2.446 414 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 414 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 414 G C 1.573 176.377 174.900 -0.161 0.000 1.168 414 G CA 1.053 46.090 45.100 -0.106 0.000 0.771 414 G HN 0.218 nan 8.290 nan 0.000 0.551 415 V N 1.193 120.977 119.914 -0.216 0.000 2.427 415 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 415 V C 2.782 178.938 176.094 0.103 0.000 1.051 415 V CA 1.445 63.673 62.300 -0.121 0.000 1.048 415 V CB -0.389 31.397 31.823 -0.062 0.000 0.666 415 V HN 0.404 nan 8.190 nan 0.000 0.456 416 I N -0.625 120.042 120.570 0.162 0.000 2.179 416 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 416 I C 2.449 178.647 176.117 0.136 0.000 1.088 416 I CA 1.504 62.920 61.300 0.194 0.000 1.357 416 I CB -0.370 37.742 38.000 0.187 0.000 1.051 416 I HN 0.258 nan 8.210 nan 0.000 0.409 417 L N 0.169 121.424 121.223 0.053 0.000 1.989 417 L HA -0.290 4.049 4.340 -0.002 0.000 0.211 417 L C 2.664 179.463 176.870 -0.117 0.000 1.071 417 L CA 1.930 56.661 54.840 -0.182 0.000 0.749 417 L CB -0.415 41.276 42.059 -0.613 0.000 0.890 417 L HN 0.200 nan 8.230 nan 0.000 0.431 418 F N 0.632 120.463 119.950 -0.199 0.000 2.065 418 F HA -0.335 4.191 4.527 -0.002 0.000 0.298 418 F C 2.316 177.995 175.800 -0.202 0.000 1.112 418 F CA 2.054 59.968 58.000 -0.145 0.000 1.212 418 F CB -0.129 38.732 39.000 -0.232 0.000 0.975 418 F HN -0.013 nan 8.300 nan 0.000 0.476 419 I N -0.784 119.904 120.570 0.197 0.000 2.208 419 I HA -0.378 3.791 4.170 -0.002 0.000 0.245 419 I C 2.558 178.647 176.117 -0.047 0.000 1.097 419 I CA 1.151 62.501 61.300 0.083 0.000 1.363 419 I CB -0.742 37.343 38.000 0.142 0.000 1.051 419 I HN 0.320 nan 8.210 nan 0.000 0.413 420 C N 0.524 119.804 119.300 -0.034 0.000 2.436 420 C HA -0.142 4.317 4.460 -0.002 0.000 0.277 420 C C 2.735 177.621 174.990 -0.174 0.000 1.241 420 C CA 0.744 59.733 59.018 -0.050 0.000 1.721 420 C CB -0.949 26.808 27.740 0.029 0.000 2.043 420 C HN 0.441 nan 8.230 nan 0.000 0.472 421 L N 1.264 122.302 121.223 -0.308 0.000 2.056 421 L HA -0.099 4.239 4.340 -0.002 0.000 0.207 421 L C 2.705 179.165 176.870 -0.682 0.000 1.078 421 L CA 2.032 56.586 54.840 -0.477 0.000 0.749 421 L CB -0.619 41.075 42.059 -0.607 0.000 0.901 421 L HN 0.507 nan 8.230 nan 0.000 0.433 422 S N -1.201 113.998 115.700 -0.836 0.000 2.441 422 S HA 0.149 4.618 4.470 -0.002 0.000 0.224 422 S C 1.645 176.032 174.600 -0.355 0.000 1.043 422 S CA 0.547 58.206 58.200 -0.902 0.000 0.948 422 S CB 0.536 62.944 63.200 -1.319 0.000 0.810 422 S HN 0.474 nan 8.310 nan 0.000 0.504 423 G N 0.570 109.231 108.800 -0.232 0.000 2.157 423 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.239 423 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.239 423 G C -0.124 174.834 174.900 0.097 0.000 0.982 423 G CA 0.386 45.452 45.100 -0.056 0.000 0.650 423 G HN 1.234 nan 8.290 nan 0.000 0.527 424 Y N -1.324 118.989 120.300 0.022 0.000 2.588 424 Y HA 0.837 5.385 4.550 -0.002 0.000 0.343 424 Y C -2.900 173.143 175.900 0.238 0.000 1.065 424 Y CA -2.915 55.251 58.100 0.109 0.000 1.038 424 Y CB 1.255 39.776 38.460 0.100 0.000 1.297 424 Y HN 0.061 nan 8.280 nan 0.000 0.467 425 P HA 0.204 nan 4.420 nan 0.000 0.278 425 P C -2.364 174.818 177.300 -0.196 0.000 1.238 425 P CA -1.841 61.268 63.100 0.015 0.000 0.794 425 P CB 1.452 33.189 31.700 0.062 0.000 0.955 426 P HA 0.033 nan 4.420 nan 0.000 0.233 426 P C -0.428 176.201 177.300 -1.120 0.000 1.167 426 P CA 1.077 63.276 63.100 -1.502 0.000 0.770 426 P CB 0.051 30.374 31.700 -2.297 0.000 0.837 427 F N -0.091 119.809 119.950 -0.084 0.000 2.581 427 F HA 0.498 5.024 4.527 -0.002 0.000 0.311 427 F C 0.003 175.838 175.800 0.058 0.000 1.113 427 F CA -0.594 57.422 58.000 0.026 0.000 0.935 427 F CB 2.074 41.081 39.000 0.011 0.000 1.232 427 F HN -0.248 nan 8.300 nan 0.000 0.445 428 S N 0.293 116.163 115.700 0.282 0.000 2.578 428 S HA 0.361 4.830 4.470 -0.002 0.000 0.285 428 S C -0.340 174.390 174.600 0.215 0.000 1.126 428 S CA -1.022 57.285 58.200 0.178 0.000 0.878 428 S CB 1.679 64.934 63.200 0.093 0.000 1.091 428 S HN 0.511 nan 8.310 nan 0.000 0.450 429 E N 1.432 121.694 120.200 0.103 0.000 2.031 429 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 429 E C 0.964 177.685 176.600 0.201 0.000 0.994 429 E CA 1.858 58.330 56.400 0.120 0.000 0.800 429 E CB -0.414 29.319 29.700 0.054 0.000 0.752 429 E HN 0.755 nan 8.360 nan 0.000 0.447 430 H N -1.050 118.046 119.070 0.044 0.000 2.828 430 H HA -0.246 4.309 4.556 -0.002 0.000 0.088 430 H C 0.781 176.125 175.328 0.026 0.000 0.590 430 H CA 2.204 58.271 56.048 0.033 0.000 1.697 430 H CB -0.726 29.055 29.762 0.031 0.000 1.949 430 H HN 0.128 nan 8.280 nan 0.000 0.926 431 R N -1.270 119.330 120.500 0.168 0.000 3.176 431 R HA 0.279 4.618 4.340 -0.002 0.000 0.247 431 R C 1.414 177.755 176.300 0.067 0.000 1.382 431 R CA 0.183 56.337 56.100 0.090 0.000 1.040 431 R CB 0.359 30.703 30.300 0.075 0.000 1.426 431 R HN 0.140 nan 8.270 nan 0.000 0.485 432 T N 1.794 116.375 114.554 0.046 0.000 2.778 432 T HA -0.210 4.138 4.350 -0.002 0.000 0.269 432 T C 0.529 175.251 174.700 0.036 0.000 1.050 432 T CA 1.365 63.485 62.100 0.034 0.000 1.137 432 T CB -0.381 68.502 68.868 0.024 0.000 0.860 432 T HN 0.515 nan 8.240 nan 0.000 0.468 433 Q N 2.833 122.657 119.800 0.040 0.000 2.477 433 Q HA 0.273 4.612 4.340 -0.002 0.000 0.276 433 Q C -0.417 175.612 176.000 0.050 0.000 1.317 433 Q CA -0.403 55.423 55.803 0.037 0.000 0.963 433 Q CB -1.107 27.650 28.738 0.030 0.000 1.451 433 Q HN 0.157 nan 8.270 nan 0.000 0.492 434 V N 0.596 120.534 119.914 0.040 0.000 3.607 434 V HA -0.257 3.861 4.120 -0.002 0.000 0.511 434 V C 0.438 176.565 176.094 0.054 0.000 0.682 434 V CA 0.928 63.254 62.300 0.043 0.000 2.061 434 V CB -1.219 30.634 31.823 0.050 0.000 2.480 434 V HN 0.959 nan 8.190 nan 0.000 0.511 435 S N 3.787 119.508 115.700 0.036 0.000 2.573 435 S HA 0.346 4.815 4.470 -0.002 0.000 0.277 435 S C 1.039 175.662 174.600 0.038 0.000 1.346 435 S CA 0.216 58.434 58.200 0.031 0.000 1.034 435 S CB 1.057 64.263 63.200 0.010 0.000 0.879 435 S HN 1.118 nan 8.310 nan 0.000 0.528 436 L N 4.141 125.387 121.223 0.038 0.000 2.046 436 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 436 L C 2.257 179.101 176.870 -0.042 0.000 1.077 436 L CA 1.717 56.579 54.840 0.037 0.000 0.747 436 L CB -0.330 41.752 42.059 0.039 0.000 0.896 436 L HN 0.754 nan 8.230 nan 0.000 0.432 437 K N -0.461 119.908 120.400 -0.052 0.000 2.365 437 K HA -0.097 4.222 4.320 -0.002 0.000 0.199 437 K C 1.344 177.888 176.600 -0.093 0.000 1.045 437 K CA 1.017 57.248 56.287 -0.092 0.000 0.962 437 K CB 0.009 32.466 32.500 -0.071 0.000 0.759 437 K HN 0.412 nan 8.250 nan 0.000 0.469 438 D N 0.513 120.883 120.400 -0.051 0.000 2.216 438 D HA -0.068 4.571 4.640 -0.002 0.000 0.208 438 D C 1.743 178.029 176.300 -0.022 0.000 0.960 438 D CA 0.762 54.740 54.000 -0.036 0.000 0.861 438 D CB 0.109 40.902 40.800 -0.010 0.000 0.985 438 D HN 0.162 nan 8.370 nan 0.000 0.493 439 Q N 0.373 120.178 119.800 0.009 0.000 2.061 439 Q HA -0.128 4.210 4.340 -0.002 0.000 0.204 439 Q C 2.380 178.398 176.000 0.030 0.000 0.984 439 Q CA 1.052 56.914 55.803 0.099 0.000 0.846 439 Q CB -0.078 28.817 28.738 0.260 0.000 0.902 439 Q HN 0.326 nan 8.270 nan 0.000 0.421 440 I N 0.254 120.653 120.570 -0.284 0.000 2.179 440 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 440 I C 2.251 178.244 176.117 -0.207 0.000 1.088 440 I CA 1.419 62.426 61.300 -0.488 0.000 1.357 440 I CB -0.527 37.105 38.000 -0.613 0.000 1.051 440 I HN 0.243 nan 8.210 nan 0.000 0.409 441 T N 0.009 114.460 114.554 -0.171 0.000 2.746 441 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 441 T C 2.006 176.673 174.700 -0.056 0.000 1.039 441 T CA 1.718 63.739 62.100 -0.131 0.000 1.142 441 T CB -0.477 68.326 68.868 -0.110 0.000 0.866 441 T HN 0.527 nan 8.240 nan 0.000 0.444 442 S N 0.728 116.422 115.700 -0.011 0.000 2.453 442 S HA 0.258 4.727 4.470 -0.002 0.000 0.231 442 S C 2.098 176.740 174.600 0.069 0.000 1.005 442 S CA 0.816 59.029 58.200 0.022 0.000 0.949 442 S CB -0.602 62.612 63.200 0.024 0.000 0.774 442 S HN 0.840 nan 8.310 nan 0.000 0.510 443 G N 1.288 110.171 108.800 0.139 0.000 2.176 443 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.253 443 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.253 443 G C 0.016 175.103 174.900 0.313 0.000 0.979 443 G CA 0.143 45.411 45.100 0.279 0.000 0.641 443 G HN 0.514 nan 8.290 nan 0.000 0.530 444 K N 1.420 121.929 120.400 0.183 0.000 2.166 444 K HA 0.291 4.609 4.320 -0.002 0.000 0.273 444 K C 0.552 177.219 176.600 0.113 0.000 1.095 444 K CA -0.114 56.187 56.287 0.023 0.000 0.985 444 K CB -0.210 32.284 32.500 -0.009 0.000 1.172 444 K HN 0.651 nan 8.250 nan 0.000 0.401 445 Y N -0.261 120.085 120.300 0.078 0.000 2.300 445 Y HA 0.204 4.753 4.550 -0.002 0.000 0.328 445 Y C 0.372 176.225 175.900 -0.077 0.000 1.270 445 Y CA -1.529 56.431 58.100 -0.233 0.000 1.352 445 Y CB 0.254 38.418 38.460 -0.492 0.000 1.286 445 Y HN 0.319 nan 8.280 nan 0.000 0.536 446 N N 1.702 120.449 118.700 0.078 0.000 2.431 446 N HA 0.087 4.826 4.740 -0.002 0.000 0.265 446 N C -1.936 173.941 175.510 0.611 0.000 1.184 446 N CA -0.158 53.056 53.050 0.272 0.000 0.943 446 N CB -0.205 38.456 38.487 0.290 0.000 1.080 446 N HN 0.641 nan 8.380 nan 0.000 0.477 447 F N 5.737 125.848 119.950 0.269 0.000 2.430 447 F HA 0.487 5.013 4.527 -0.002 0.000 0.362 447 F C -0.776 175.170 175.800 0.243 0.000 1.103 447 F CA -0.975 57.201 58.000 0.294 0.000 1.045 447 F CB 0.457 39.484 39.000 0.044 0.000 1.276 447 F HN 0.362 nan 8.300 nan 0.000 0.444 448 I N 9.350 129.911 120.570 -0.016 0.000 2.281 448 I HA 0.239 4.408 4.170 -0.002 0.000 0.293 448 I C -1.471 174.483 176.117 -0.272 0.000 1.085 448 I CA -1.752 59.468 61.300 -0.133 0.000 1.257 448 I CB 0.892 38.770 38.000 -0.204 0.000 1.430 448 I HN 0.429 nan 8.210 nan 0.000 0.489 449 P HA -0.193 nan 4.420 nan 0.000 0.216 449 P C 0.998 178.257 177.300 -0.069 0.000 1.150 449 P CA 1.463 64.461 63.100 -0.171 0.000 0.837 449 P CB 0.166 31.911 31.700 0.076 0.000 0.786 450 E N -0.373 119.787 120.200 -0.066 0.000 2.153 450 E HA -0.096 4.253 4.350 -0.002 0.000 0.194 450 E C 1.979 178.525 176.600 -0.089 0.000 0.988 450 E CA 0.891 57.255 56.400 -0.059 0.000 0.811 450 E CB -0.892 28.770 29.700 -0.064 0.000 0.746 450 E HN 0.091 nan 8.360 nan 0.000 0.466 451 V N 0.191 120.029 119.914 -0.128 0.000 2.302 451 V HA -0.157 3.962 4.120 -0.002 0.000 0.243 451 V C 1.627 177.536 176.094 -0.309 0.000 1.036 451 V CA 1.525 63.694 62.300 -0.219 0.000 1.020 451 V CB -0.555 31.138 31.823 -0.218 0.000 0.657 451 V HN 0.359 nan 8.190 nan 0.000 0.453 452 W N 0.181 121.328 121.300 -0.254 0.000 2.825 452 W HA 0.160 4.819 4.660 -0.001 0.000 0.243 452 W C 2.377 178.818 176.519 -0.130 0.000 1.293 452 W CA 0.737 57.935 57.345 -0.244 0.000 1.403 452 W CB -0.517 28.720 29.460 -0.371 0.000 1.134 452 W HN 0.200 nan 8.180 nan 0.000 0.666 453 A N 1.137 123.986 122.820 0.048 0.000 1.940 453 A HA -0.211 4.107 4.320 -0.002 0.000 0.219 453 A C 1.558 179.148 177.584 0.011 0.000 1.176 453 A CA 1.711 53.772 52.037 0.040 0.000 0.631 453 A CB -0.678 18.328 19.000 0.010 0.000 0.814 453 A HN 0.511 nan 8.150 nan 0.000 0.446 454 E N -0.344 119.830 120.200 -0.043 0.000 2.542 454 E HA 0.448 4.796 4.350 -0.002 0.000 0.224 454 E C -1.059 175.490 176.600 -0.085 0.000 1.110 454 E CA -0.336 56.032 56.400 -0.054 0.000 1.350 454 E CB 0.217 29.878 29.700 -0.064 0.000 1.302 454 E HN 0.106 nan 8.360 nan 0.000 0.435 455 V N 1.558 121.440 119.914 -0.053 0.000 2.577 455 V HA 0.205 4.324 4.120 -0.002 0.000 0.303 455 V C 0.311 176.427 176.094 0.037 0.000 1.042 455 V CA -0.935 61.331 62.300 -0.056 0.000 0.872 455 V CB 1.797 33.520 31.823 -0.166 0.000 0.998 455 V HN 0.517 nan 8.190 nan 0.000 0.423 456 S N 2.869 118.593 115.700 0.040 0.000 2.559 456 S HA 0.039 4.508 4.470 -0.002 0.000 0.282 456 S C 0.974 175.599 174.600 0.042 0.000 1.336 456 S CA 0.386 58.628 58.200 0.069 0.000 1.037 456 S CB 0.508 63.795 63.200 0.145 0.000 0.853 456 S HN 0.782 nan 8.310 nan 0.000 0.523 457 E N 2.089 122.323 120.200 0.057 0.000 2.085 457 E HA -0.196 4.152 4.350 -0.002 0.000 0.194 457 E C 2.104 178.711 176.600 0.012 0.000 0.994 457 E CA 1.676 58.099 56.400 0.039 0.000 0.801 457 E CB -0.155 29.572 29.700 0.046 0.000 0.743 457 E HN 0.796 nan 8.360 nan 0.000 0.453 458 K N 0.713 121.151 120.400 0.063 0.000 2.097 458 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 458 K C 2.305 178.839 176.600 -0.111 0.000 1.050 458 K CA 1.130 57.505 56.287 0.146 0.000 0.938 458 K CB -0.258 32.435 32.500 0.321 0.000 0.718 458 K HN 0.037 nan 8.250 nan 0.000 0.442 459 A N 2.756 125.268 122.820 -0.514 0.000 1.883 459 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 459 A C 2.252 179.466 177.584 -0.617 0.000 1.186 459 A CA 1.194 52.529 52.037 -1.170 0.000 0.624 459 A CB -0.777 17.577 19.000 -1.076 0.000 0.822 459 A HN 0.293 nan 8.150 nan 0.000 0.444 460 L N -0.577 120.480 121.223 -0.278 0.000 2.083 460 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 460 L C 2.252 178.931 176.870 -0.319 0.000 1.083 460 L CA 2.418 57.100 54.840 -0.262 0.000 0.752 460 L CB -0.398 41.581 42.059 -0.134 0.000 0.899 460 L HN 0.574 nan 8.230 nan 0.000 0.433 461 D N -0.430 119.837 120.400 -0.222 0.000 2.144 461 D HA -0.220 4.418 4.640 -0.002 0.000 0.200 461 D C 2.326 178.425 176.300 -0.335 0.000 0.978 461 D CA 0.853 54.755 54.000 -0.163 0.000 0.833 461 D CB 0.024 40.848 40.800 0.039 0.000 0.961 461 D HN 0.277 nan 8.370 nan 0.000 0.470 462 L N -0.033 120.840 121.223 -0.583 0.000 1.994 462 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 462 L C 2.285 178.802 176.870 -0.588 0.000 1.071 462 L CA 1.090 55.392 54.840 -0.896 0.000 0.745 462 L CB -0.367 41.145 42.059 -0.911 0.000 0.892 462 L HN 0.056 nan 8.230 nan 0.000 0.431 463 V N 0.196 119.795 119.914 -0.526 0.000 2.282 463 V HA -0.368 3.750 4.120 -0.002 0.000 0.249 463 V C 2.579 178.442 176.094 -0.384 0.000 1.057 463 V CA 1.984 64.028 62.300 -0.426 0.000 1.032 463 V CB -0.694 30.886 31.823 -0.406 0.000 0.645 463 V HN 0.448 nan 8.190 nan 0.000 0.447 464 K N 0.039 120.210 120.400 -0.382 0.000 2.020 464 K HA -0.220 4.098 4.320 -0.002 0.000 0.212 464 K C 2.210 178.689 176.600 -0.202 0.000 1.050 464 K CA 1.734 57.861 56.287 -0.265 0.000 0.929 464 K CB -0.267 32.114 32.500 -0.198 0.000 0.714 464 K HN 0.424 nan 8.250 nan 0.000 0.443 465 K N 0.338 120.546 120.400 -0.320 0.000 2.362 465 K HA -0.100 4.219 4.320 -0.002 0.000 0.200 465 K C 1.763 178.230 176.600 -0.222 0.000 1.046 465 K CA 0.489 56.547 56.287 -0.381 0.000 0.952 465 K CB 0.065 31.998 32.500 -0.946 0.000 0.753 465 K HN 0.019 nan 8.250 nan 0.000 0.466 466 L N 0.182 121.291 121.223 -0.190 0.000 2.416 466 L HA 0.083 4.422 4.340 -0.002 0.000 0.216 466 L C 1.133 178.036 176.870 0.055 0.000 1.098 466 L CA 1.109 55.944 54.840 -0.007 0.000 0.840 466 L CB 0.235 42.264 42.059 -0.050 0.000 0.981 466 L HN 0.041 nan 8.230 nan 0.000 0.462 467 L N -0.264 120.949 121.223 -0.016 0.000 2.912 467 L HA 0.224 4.563 4.340 -0.002 0.000 0.240 467 L C -0.221 176.892 176.870 0.406 0.000 1.262 467 L CA -0.504 54.378 54.840 0.070 0.000 1.058 467 L CB 0.286 42.203 42.059 -0.238 0.000 1.383 467 L HN -0.191 nan 8.230 nan 0.000 0.512 468 V N 0.134 120.243 119.914 0.326 0.000 2.572 468 V HA -0.030 4.089 4.120 -0.002 0.000 0.291 468 V C 1.636 177.896 176.094 0.276 0.000 1.039 468 V CA -0.043 62.417 62.300 0.266 0.000 1.055 468 V CB 1.655 33.592 31.823 0.190 0.000 0.969 468 V HN 0.142 nan 8.190 nan 0.000 0.482 469 V N 2.694 122.718 119.914 0.184 0.000 2.295 469 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 469 V C 1.118 177.212 176.094 -0.000 0.000 1.049 469 V CA 1.760 64.088 62.300 0.046 0.000 1.024 469 V CB -0.506 31.336 31.823 0.031 0.000 0.648 469 V HN 1.051 nan 8.190 nan 0.000 0.447 470 D N 1.051 121.475 120.400 0.040 0.000 2.339 470 D HA 0.102 4.740 4.640 -0.002 0.000 0.256 470 D C -1.207 175.125 176.300 0.054 0.000 1.214 470 D CA -1.731 52.286 54.000 0.029 0.000 0.877 470 D CB 1.407 42.229 40.800 0.037 0.000 1.111 470 D HN 0.116 nan 8.370 nan 0.000 0.478 471 P HA -0.138 nan 4.420 nan 0.000 0.219 471 P C 1.087 178.428 177.300 0.069 0.000 1.150 471 P CA 0.838 63.971 63.100 0.054 0.000 0.814 471 P CB 0.315 32.024 31.700 0.016 0.000 0.787 472 K N 0.262 120.692 120.400 0.049 0.000 2.147 472 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 472 K C 2.036 178.677 176.600 0.070 0.000 1.049 472 K CA 1.415 57.731 56.287 0.048 0.000 0.936 472 K CB -0.623 31.896 32.500 0.032 0.000 0.722 472 K HN 0.010 nan 8.250 nan 0.000 0.446 473 A N -0.000 122.872 122.820 0.088 0.000 2.147 473 A HA 0.097 4.415 4.320 -0.002 0.000 0.211 473 A C 0.799 178.491 177.584 0.179 0.000 1.160 473 A CA -0.146 51.962 52.037 0.117 0.000 0.781 473 A CB -0.136 18.925 19.000 0.102 0.000 0.842 473 A HN 0.178 nan 8.150 nan 0.000 0.475 474 R N -0.443 120.168 120.500 0.186 0.000 2.623 474 R HA 0.175 4.514 4.340 -0.002 0.000 0.271 474 R C -0.896 175.597 176.300 0.321 0.000 1.043 474 R CA -0.340 55.913 56.100 0.255 0.000 1.083 474 R CB 0.024 30.473 30.300 0.247 0.000 0.974 474 R HN 0.197 nan 8.270 nan 0.000 0.436 475 F N 1.867 121.888 119.950 0.119 0.000 2.595 475 F HA -0.030 4.496 4.527 -0.002 0.000 0.359 475 F C 1.039 176.914 175.800 0.125 0.000 1.147 475 F CA 0.576 58.646 58.000 0.117 0.000 1.341 475 F CB 0.639 39.709 39.000 0.117 0.000 1.104 475 F HN 0.549 nan 8.300 nan 0.000 0.603 476 T N -1.334 113.270 114.554 0.083 0.000 2.912 476 T HA 0.285 4.633 4.350 -0.002 0.000 0.280 476 T C 1.283 176.054 174.700 0.118 0.000 0.989 476 T CA -0.036 62.122 62.100 0.097 0.000 0.995 476 T CB 1.099 69.984 68.868 0.029 0.000 1.077 476 T HN 0.638 nan 8.240 nan 0.000 0.531 477 T N -0.251 114.380 114.554 0.129 0.000 2.720 477 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 477 T C 1.660 176.396 174.700 0.059 0.000 1.037 477 T CA 1.462 63.616 62.100 0.090 0.000 1.144 477 T CB -0.603 68.288 68.868 0.040 0.000 0.864 477 T HN 0.788 nan 8.240 nan 0.000 0.444 478 E N 2.096 122.316 120.200 0.034 0.000 2.051 478 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 478 E C 2.135 178.734 176.600 -0.002 0.000 0.991 478 E CA 1.366 57.774 56.400 0.013 0.000 0.799 478 E CB -0.554 29.146 29.700 -0.001 0.000 0.748 478 E HN 0.676 nan 8.360 nan 0.000 0.449 479 E N 1.240 121.379 120.200 -0.102 0.000 2.085 479 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 479 E C 2.139 178.736 176.600 -0.005 0.000 0.994 479 E CA 1.215 57.427 56.400 -0.313 0.000 0.801 479 E CB -0.195 28.944 29.700 -0.936 0.000 0.743 479 E HN 0.347 nan 8.360 nan 0.000 0.453 480 A N 0.953 123.931 122.820 0.263 0.000 1.933 480 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 480 A C 2.137 179.966 177.584 0.409 0.000 1.175 480 A CA 1.060 53.420 52.037 0.538 0.000 0.628 480 A CB -0.543 18.736 19.000 0.464 0.000 0.814 480 A HN 0.149 nan 8.150 nan 0.000 0.444 481 L N -1.125 120.245 121.223 0.244 0.000 2.291 481 L HA -0.078 4.261 4.340 -0.002 0.000 0.214 481 L C 2.507 179.511 176.870 0.223 0.000 1.120 481 L CA 0.761 55.726 54.840 0.208 0.000 0.799 481 L CB -0.236 41.880 42.059 0.094 0.000 0.925 481 L HN 0.325 nan 8.230 nan 0.000 0.446 482 R N -1.761 118.866 120.500 0.212 0.000 2.299 482 R HA 0.010 4.348 4.340 -0.002 0.000 0.197 482 R C 0.716 177.167 176.300 0.251 0.000 0.971 482 R CA -0.108 56.101 56.100 0.182 0.000 1.030 482 R CB -0.172 30.194 30.300 0.110 0.000 0.932 482 R HN 0.293 nan 8.270 nan 0.000 0.477 483 H N 2.129 121.373 119.070 0.289 0.000 2.886 483 H HA 0.024 4.578 4.556 -0.002 0.000 0.329 483 H C -1.694 173.787 175.328 0.254 0.000 1.044 483 H CA -1.482 54.761 56.048 0.325 0.000 1.456 483 H CB 1.530 31.530 29.762 0.397 0.000 1.464 483 H HN -0.189 nan 8.280 nan 0.000 0.573 484 P HA -0.238 nan 4.420 nan 0.000 0.220 484 P C 1.358 178.774 177.300 0.192 0.000 1.155 484 P CA 1.580 64.651 63.100 -0.047 0.000 0.880 484 P CB -0.221 31.364 31.700 -0.192 0.000 0.790 485 W N -0.040 121.408 121.300 0.247 0.000 2.338 485 W HA -0.117 4.541 4.660 -0.003 0.000 0.304 485 W C 1.716 178.337 176.519 0.171 0.000 1.212 485 W CA 1.373 58.859 57.345 0.236 0.000 1.264 485 W CB -0.956 28.674 29.460 0.283 0.000 1.142 485 W HN -0.170 nan 8.180 nan 0.000 0.512 486 L N 0.589 121.958 121.223 0.243 0.000 2.591 486 L HA 0.060 4.398 4.340 -0.002 0.000 0.228 486 L C 0.888 177.772 176.870 0.023 0.000 1.133 486 L CA 0.361 55.235 54.840 0.056 0.000 0.880 486 L CB -0.629 41.587 42.059 0.261 0.000 1.033 486 L HN -0.294 nan 8.230 nan 0.000 0.450 487 Q N 1.193 121.021 119.800 0.047 0.000 3.004 487 Q HA 0.093 4.432 4.340 -0.002 0.000 0.256 487 Q C -0.633 175.341 176.000 -0.043 0.000 1.387 487 Q CA 0.338 56.152 55.803 0.018 0.000 0.962 487 Q CB -0.483 28.279 28.738 0.039 0.000 1.676 487 Q HN 0.035 nan 8.270 nan 0.000 0.568 488 D N 0.740 121.080 120.400 -0.099 0.000 2.364 488 D HA 0.066 4.705 4.640 -0.002 0.000 0.251 488 D C -0.049 176.161 176.300 -0.150 0.000 1.282 488 D CA -0.070 53.846 54.000 -0.139 0.000 0.927 488 D CB 0.692 41.359 40.800 -0.221 0.000 1.267 488 D HN 0.285 nan 8.370 nan 0.000 0.531 489 E N 1.030 121.172 120.200 -0.097 0.000 2.338 489 E HA -0.127 4.221 4.350 -0.002 0.000 0.197 489 E C 0.737 177.286 176.600 -0.085 0.000 1.007 489 E CA 0.286 56.635 56.400 -0.085 0.000 0.849 489 E CB 0.620 30.293 29.700 -0.044 0.000 0.774 489 E HN 0.383 nan 8.360 nan 0.000 0.506 490 D N 1.427 121.774 120.400 -0.089 0.000 2.097 490 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 490 D C 2.123 178.369 176.300 -0.090 0.000 0.989 490 D CA 1.397 55.351 54.000 -0.077 0.000 0.827 490 D CB 0.038 40.793 40.800 -0.074 0.000 0.966 490 D HN 0.267 nan 8.370 nan 0.000 0.456 491 M N -0.532 118.985 119.600 -0.138 0.000 2.288 491 M HA 0.075 4.554 4.480 -0.002 0.000 0.266 491 M C 1.828 178.036 176.300 -0.155 0.000 1.072 491 M CA 1.260 56.470 55.300 -0.150 0.000 1.132 491 M CB -0.072 32.398 32.600 -0.218 0.000 1.386 491 M HN -0.287 nan 8.290 nan 0.000 0.432 492 K N 0.418 120.684 120.400 -0.223 0.000 2.097 492 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 492 K C 2.359 178.956 176.600 -0.005 0.000 1.049 492 K CA 1.380 57.537 56.287 -0.217 0.000 0.933 492 K CB -0.171 32.185 32.500 -0.241 0.000 0.717 492 K HN 0.411 nan 8.250 nan 0.000 0.442 493 R N 0.969 121.453 120.500 -0.025 0.000 2.092 493 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 493 R C 2.038 178.342 176.300 0.006 0.000 1.119 493 R CA 1.299 57.396 56.100 -0.005 0.000 0.970 493 R CB 0.081 30.369 30.300 -0.020 0.000 0.864 493 R HN 0.055 nan 8.270 nan 0.000 0.440 494 K N -0.433 119.973 120.400 0.010 0.000 2.063 494 K HA -0.196 4.122 4.320 -0.002 0.000 0.208 494 K C 1.848 178.499 176.600 0.085 0.000 1.048 494 K CA 1.595 57.900 56.287 0.030 0.000 0.928 494 K CB -0.225 32.286 32.500 0.018 0.000 0.713 494 K HN 0.089 nan 8.250 nan 0.000 0.442 495 F N 2.242 122.170 119.950 -0.036 0.000 2.113 495 F HA -0.215 4.310 4.527 -0.003 0.000 0.297 495 F C 2.244 178.061 175.800 0.029 0.000 1.103 495 F CA 1.418 59.429 58.000 0.019 0.000 1.248 495 F CB -0.276 38.745 39.000 0.033 0.000 0.999 495 F HN -0.004 nan 8.300 nan 0.000 0.475 496 Q N 0.610 120.306 119.800 -0.174 0.000 2.077 496 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 496 Q C 1.980 177.862 176.000 -0.196 0.000 0.989 496 Q CA 1.923 57.576 55.803 -0.249 0.000 0.853 496 Q CB -1.022 27.668 28.738 -0.080 0.000 0.907 496 Q HN 0.456 nan 8.270 nan 0.000 0.418 497 D N 0.400 120.737 120.400 -0.104 0.000 2.133 497 D HA -0.132 4.506 4.640 -0.002 0.000 0.195 497 D C 2.076 178.325 176.300 -0.085 0.000 0.997 497 D CA 0.849 54.805 54.000 -0.072 0.000 0.840 497 D CB -0.196 40.585 40.800 -0.033 0.000 0.947 497 D HN 0.206 nan 8.370 nan 0.000 0.452 498 L N 0.071 121.237 121.223 -0.095 0.000 2.217 498 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 498 L C 2.409 179.200 176.870 -0.132 0.000 1.107 498 L CA 0.292 55.089 54.840 -0.071 0.000 0.783 498 L CB -0.166 41.897 42.059 0.006 0.000 0.919 498 L HN 0.061 nan 8.230 nan 0.000 0.442 499 L N -1.081 119.987 121.223 -0.258 0.000 2.201 499 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 499 L C 1.203 177.983 176.870 -0.150 0.000 1.105 499 L CA 0.455 55.143 54.840 -0.254 0.000 0.775 499 L CB -0.341 41.489 42.059 -0.382 0.000 0.913 499 L HN 0.094 nan 8.230 nan 0.000 0.440 500 S N 0.894 116.522 115.700 -0.121 0.000 4.139 500 S HA 0.420 4.888 4.470 -0.002 0.000 0.215 500 S C 0.317 174.884 174.600 -0.055 0.000 1.390 500 S CA 0.270 58.424 58.200 -0.078 0.000 0.885 500 S CB -0.524 62.636 63.200 -0.065 0.000 1.560 500 S HN 0.494 nan 8.310 nan 0.000 0.449 501 E N 0.000 120.169 120.200 -0.052 0.000 2.725 501 E HA 0.000 4.349 4.350 -0.002 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